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 1hve_1_A DATA FIRST_RESID 5 DATA SEQUENCE LRGTVTDFPG FDERADAETL RKAMKGLGTD EESILTLLTS RSNAQRQEIS DATA SEQUENCE AAFKTLFGRD LLDDLKSELT GKFQKLIVAL MKPSRLYDAY ELKHALKGAG DATA SEQUENCE TNEKVLTEII ASRTPEELRA IKQVYEEEYG SSLEDDVVGD TSGYYQRMLV DATA SEQUENCE VLLQANRDPD AGIDEAQVEQ DAQALFQAGE LKWGTDEEKF ITIFGTRSVS DATA SEQUENCE HLRKVFDKYM TISGFQIEET IDRETSGNLE QLLLAVVKSI RSIPAYLAET DATA SEQUENCE LYYAMKGAGT DDHTLIRVMV SRSEIDLFNI RKEFRKNFAT SLYSMIKGDT DATA SEQUENCE SGDYKKALLL LC 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.875 176.870 0.009 0.000 1.165 5 L CA 0.000 54.865 54.840 0.042 0.000 0.813 5 L CB 0.000 42.084 42.059 0.042 0.000 0.961 6 R N 1.264 121.771 120.500 0.012 0.000 2.621 6 R HA 0.861 5.204 4.340 0.005 0.000 0.292 6 R C -0.233 176.084 176.300 0.029 0.000 0.969 6 R CA -0.349 55.702 56.100 -0.082 0.000 0.887 6 R CB 2.151 32.228 30.300 -0.371 0.000 1.180 6 R HN 0.764 nan 8.270 nan 0.000 0.450 7 G N 0.120 108.928 108.800 0.014 0.000 2.511 7 G HA2 0.193 4.156 3.960 0.005 0.000 0.316 7 G HA3 0.193 4.156 3.960 0.005 0.000 0.316 7 G C 0.177 175.142 174.900 0.109 0.000 1.210 7 G CA -0.248 44.893 45.100 0.068 0.000 0.969 7 G HN 0.564 nan 8.290 nan 0.000 0.492 8 T N -0.843 113.782 114.554 0.119 0.000 3.037 8 T HA 0.186 4.539 4.350 0.005 0.000 0.252 8 T C 0.734 175.479 174.700 0.075 0.000 1.073 8 T CA 0.261 62.442 62.100 0.135 0.000 1.091 8 T CB 0.072 69.013 68.868 0.121 0.000 0.935 8 T HN 0.130 nan 8.240 nan 0.000 0.488 9 V N 1.423 121.362 119.914 0.041 0.000 2.547 9 V HA 0.601 4.724 4.120 0.005 0.000 0.299 9 V C 0.065 176.165 176.094 0.012 0.000 1.040 9 V CA -0.471 61.842 62.300 0.022 0.000 0.913 9 V CB 1.843 33.665 31.823 -0.001 0.000 0.992 9 V HN 0.145 nan 8.190 nan 0.000 0.449 10 T N 1.700 116.263 114.554 0.015 0.000 2.864 10 T HA 0.289 4.642 4.350 0.005 0.000 0.299 10 T C -1.096 173.607 174.700 0.006 0.000 1.166 10 T CA -0.623 61.478 62.100 0.003 0.000 1.007 10 T CB 1.608 70.479 68.868 0.004 0.000 1.219 10 T HN 0.705 nan 8.240 nan 0.000 0.506 11 D N 1.714 122.103 120.400 -0.018 0.000 2.450 11 D HA 0.057 4.699 4.640 0.005 0.000 0.247 11 D C -0.308 176.006 176.300 0.022 0.000 1.162 11 D CA 0.360 54.343 54.000 -0.027 0.000 0.879 11 D CB 0.428 41.195 40.800 -0.054 0.000 1.163 11 D HN 0.284 nan 8.370 nan 0.000 0.472 12 F N 4.402 124.300 119.950 -0.088 0.000 2.504 12 F HA 0.198 4.728 4.527 0.004 0.000 0.369 12 F C -2.078 173.738 175.800 0.027 0.000 1.082 12 F CA -1.980 56.008 58.000 -0.020 0.000 1.216 12 F CB 0.517 39.516 39.000 -0.002 0.000 1.108 12 F HN 0.114 nan 8.300 nan 0.000 0.554 13 P HA 0.280 nan 4.420 nan 0.000 0.276 13 P C 0.096 177.000 177.300 -0.660 0.000 1.235 13 P CA 0.423 63.207 63.100 -0.526 0.000 0.772 13 P CB 0.914 32.379 31.700 -0.391 0.000 0.871 14 G N 2.235 110.915 108.800 -0.200 0.000 2.160 14 G HA2 -0.269 3.694 3.960 0.005 0.000 0.244 14 G HA3 -0.269 3.694 3.960 0.005 0.000 0.244 14 G C -0.151 174.878 174.900 0.215 0.000 1.022 14 G CA -0.589 44.488 45.100 -0.037 0.000 0.741 14 G HN 0.528 nan 8.290 nan 0.000 0.508 15 F N 1.537 121.578 119.950 0.150 0.000 2.538 15 F HA 0.527 5.056 4.527 0.004 0.000 0.371 15 F C 0.110 176.004 175.800 0.158 0.000 1.087 15 F CA -0.725 57.454 58.000 0.297 0.000 1.250 15 F CB 1.089 40.247 39.000 0.263 0.000 1.110 15 F HN 0.090 nan 8.300 nan 0.000 0.570 16 D N 4.763 124.948 120.400 -0.359 0.000 2.542 16 D HA 0.185 4.828 4.640 0.005 0.000 0.252 16 D C 0.469 176.327 176.300 -0.737 0.000 1.222 16 D CA -0.407 53.311 54.000 -0.471 0.000 0.895 16 D CB 1.236 41.937 40.800 -0.166 0.000 1.207 16 D HN 0.595 nan 8.370 nan 0.000 0.558 17 E N 2.407 122.000 120.200 -1.011 0.000 2.118 17 E HA -0.153 4.199 4.350 0.005 0.000 0.195 17 E C 1.691 178.165 176.600 -0.210 0.000 0.992 17 E CA 1.244 57.271 56.400 -0.622 0.000 0.804 17 E CB 0.068 29.602 29.700 -0.276 0.000 0.741 17 E HN 0.430 nan 8.360 nan 0.000 0.458 18 R N 0.435 120.828 120.500 -0.178 0.000 2.075 18 R HA 0.042 4.385 4.340 0.005 0.000 0.232 18 R C 2.411 178.691 176.300 -0.033 0.000 1.126 18 R CA 1.178 57.224 56.100 -0.088 0.000 0.963 18 R CB -0.464 29.776 30.300 -0.099 0.000 0.858 18 R HN 0.243 nan 8.270 nan 0.000 0.435 19 A N 1.688 124.474 122.820 -0.056 0.000 1.902 19 A HA -0.197 4.125 4.320 0.005 0.000 0.217 19 A C 1.521 179.122 177.584 0.029 0.000 1.181 19 A CA 1.876 53.908 52.037 -0.008 0.000 0.623 19 A CB -0.387 18.603 19.000 -0.017 0.000 0.818 19 A HN 0.170 nan 8.150 nan 0.000 0.443 20 D N 0.015 120.421 120.400 0.010 0.000 2.144 20 D HA 0.014 4.657 4.640 0.005 0.000 0.200 20 D C 2.205 178.593 176.300 0.146 0.000 0.978 20 D CA 1.331 55.373 54.000 0.069 0.000 0.833 20 D CB -0.454 40.405 40.800 0.098 0.000 0.961 20 D HN 0.424 nan 8.370 nan 0.000 0.470 21 A N 1.247 124.181 122.820 0.192 0.000 1.865 21 A HA -0.242 4.081 4.320 0.005 0.000 0.217 21 A C 2.078 179.918 177.584 0.427 0.000 1.191 21 A CA 1.685 53.960 52.037 0.397 0.000 0.623 21 A CB -0.671 18.533 19.000 0.339 0.000 0.826 21 A HN 0.210 nan 8.150 nan 0.000 0.444 22 E N -0.867 119.514 120.200 0.302 0.000 2.085 22 E HA -0.148 4.205 4.350 0.005 0.000 0.194 22 E C 2.108 178.788 176.600 0.134 0.000 0.994 22 E CA 1.638 58.188 56.400 0.251 0.000 0.801 22 E CB -0.405 29.404 29.700 0.181 0.000 0.743 22 E HN 0.628 nan 8.360 nan 0.000 0.453 23 T N 1.451 116.073 114.554 0.114 0.000 2.684 23 T HA -0.156 4.197 4.350 0.005 0.000 0.267 23 T C 1.757 176.506 174.700 0.081 0.000 1.036 23 T CA 0.821 62.966 62.100 0.075 0.000 1.148 23 T CB -0.195 68.707 68.868 0.057 0.000 0.863 23 T HN -0.016 nan 8.240 nan 0.000 0.436 24 L N 0.992 122.292 121.223 0.128 0.000 2.046 24 L HA 0.033 4.376 4.340 0.005 0.000 0.208 24 L C 2.555 179.518 176.870 0.155 0.000 1.077 24 L CA 1.533 56.449 54.840 0.127 0.000 0.747 24 L CB -0.847 41.294 42.059 0.136 0.000 0.896 24 L HN 0.084 nan 8.230 nan 0.000 0.432 25 R N 0.028 120.646 120.500 0.197 0.000 2.081 25 R HA -0.138 4.204 4.340 0.005 0.000 0.235 25 R C 2.197 178.454 176.300 -0.071 0.000 1.131 25 R CA 1.609 57.698 56.100 -0.017 0.000 0.960 25 R CB -0.230 29.761 30.300 -0.516 0.000 0.856 25 R HN 0.252 nan 8.270 nan 0.000 0.436 26 K N -0.486 119.893 120.400 -0.035 0.000 2.097 26 K HA -0.011 4.312 4.320 0.005 0.000 0.205 26 K C 1.946 178.543 176.600 -0.005 0.000 1.050 26 K CA 1.203 57.475 56.287 -0.026 0.000 0.938 26 K CB -0.112 32.386 32.500 -0.004 0.000 0.718 26 K HN 0.272 nan 8.250 nan 0.000 0.442 27 A N 0.901 123.731 122.820 0.016 0.000 2.015 27 A HA -0.101 4.221 4.320 0.005 0.000 0.219 27 A C 1.991 179.587 177.584 0.019 0.000 1.163 27 A CA 1.304 53.354 52.037 0.021 0.000 0.646 27 A CB -0.244 18.776 19.000 0.035 0.000 0.806 27 A HN 0.178 nan 8.150 nan 0.000 0.448 28 M N -1.217 118.393 119.600 0.018 0.000 2.552 28 M HA 0.105 4.588 4.480 0.005 0.000 0.264 28 M C 0.906 177.206 176.300 -0.001 0.000 1.159 28 M CA 0.218 55.527 55.300 0.016 0.000 1.176 28 M CB -0.121 32.496 32.600 0.028 0.000 1.327 28 M HN 0.178 nan 8.290 nan 0.000 0.481 29 K N 2.032 122.418 120.400 -0.022 0.000 2.530 29 K HA 0.153 4.476 4.320 0.005 0.000 0.280 29 K C 0.331 176.917 176.600 -0.024 0.000 1.004 29 K CA 0.981 57.244 56.287 -0.040 0.000 1.071 29 K CB 0.013 32.468 32.500 -0.075 0.000 0.876 29 K HN 0.402 nan 8.250 nan 0.000 0.487 30 G N 2.486 111.274 108.800 -0.020 0.000 2.760 30 G HA2 -0.264 3.699 3.960 0.005 0.000 0.246 30 G HA3 -0.264 3.699 3.960 0.005 0.000 0.246 30 G C -0.937 173.959 174.900 -0.007 0.000 1.359 30 G CA -0.481 44.611 45.100 -0.013 0.000 0.861 30 G HN 0.673 nan 8.290 nan 0.000 0.541 31 L N 1.845 123.065 121.223 -0.005 0.000 2.562 31 L HA 0.494 4.837 4.340 0.005 0.000 0.271 31 L C 1.396 178.265 176.870 -0.001 0.000 1.167 31 L CA 2.867 57.706 54.840 -0.003 0.000 0.917 31 L CB -0.089 41.969 42.059 -0.003 0.000 1.187 31 L HN 2.676 nan 8.230 nan 0.000 0.482 32 G N 3.093 111.893 108.800 0.001 0.000 2.610 32 G HA2 0.030 3.993 3.960 0.005 0.000 0.304 32 G HA3 0.030 3.993 3.960 0.005 0.000 0.304 32 G C -0.692 174.213 174.900 0.008 0.000 1.309 32 G CA -0.500 44.601 45.100 0.003 0.000 0.906 32 G HN 0.862 nan 8.290 nan 0.000 0.521 33 T N -0.070 114.490 114.554 0.010 0.000 3.393 33 T HA 0.463 4.816 4.350 0.005 0.000 0.359 33 T C -1.807 172.903 174.700 0.016 0.000 1.380 33 T CA -0.378 61.735 62.100 0.021 0.000 1.132 33 T CB 2.005 70.896 68.868 0.038 0.000 1.284 33 T HN 0.836 nan 8.240 nan 0.000 0.477 34 D N 1.751 122.164 120.400 0.022 0.000 2.485 34 D HA 0.362 5.005 4.640 0.005 0.000 0.221 34 D C 0.783 177.107 176.300 0.041 0.000 1.112 34 D CA -0.506 53.505 54.000 0.018 0.000 0.911 34 D CB 1.081 41.889 40.800 0.015 0.000 1.019 34 D HN 0.448 nan 8.370 nan 0.000 0.516 35 E N 1.609 121.824 120.200 0.026 0.000 2.152 35 E HA -0.106 4.246 4.350 0.005 0.000 0.192 35 E C 1.537 178.166 176.600 0.049 0.000 0.983 35 E CA 0.792 57.230 56.400 0.063 0.000 0.818 35 E CB 0.248 29.855 29.700 -0.155 0.000 0.758 35 E HN 0.443 nan 8.360 nan 0.000 0.467 36 E N 0.371 120.564 120.200 -0.010 0.000 2.110 36 E HA -0.168 4.185 4.350 0.005 0.000 0.193 36 E C 2.049 178.667 176.600 0.030 0.000 0.988 36 E CA 1.037 57.435 56.400 -0.003 0.000 0.804 36 E CB -0.476 29.212 29.700 -0.020 0.000 0.745 36 E HN 0.157 nan 8.360 nan 0.000 0.458 37 S N 0.518 116.238 115.700 0.033 0.000 2.345 37 S HA -0.053 4.419 4.470 0.005 0.000 0.219 37 S C 2.108 176.734 174.600 0.044 0.000 1.031 37 S CA 0.531 58.750 58.200 0.031 0.000 0.984 37 S CB -0.166 63.050 63.200 0.027 0.000 0.874 37 S HN 0.157 nan 8.310 nan 0.000 0.451 38 I N 1.721 122.335 120.570 0.073 0.000 2.127 38 I HA -0.199 3.973 4.170 0.005 0.000 0.241 38 I C 2.514 178.682 176.117 0.085 0.000 1.075 38 I CA 1.536 62.882 61.300 0.076 0.000 1.334 38 I CB -0.622 37.445 38.000 0.112 0.000 1.040 38 I HN 0.391 nan 8.210 nan 0.000 0.405 39 L N 0.895 122.223 121.223 0.174 0.000 1.970 39 L HA -0.261 4.082 4.340 0.005 0.000 0.212 39 L C 2.834 179.753 176.870 0.082 0.000 1.071 39 L CA 2.616 57.572 54.840 0.194 0.000 0.751 39 L CB -0.627 41.601 42.059 0.282 0.000 0.889 39 L HN 0.416 nan 8.230 nan 0.000 0.432 40 T N -1.889 112.695 114.554 0.051 0.000 2.881 40 T HA -0.233 4.120 4.350 0.005 0.000 0.270 40 T C 1.860 176.546 174.700 -0.023 0.000 1.068 40 T CA 1.494 63.603 62.100 0.015 0.000 1.131 40 T CB -0.634 68.239 68.868 0.009 0.000 0.871 40 T HN 0.457 nan 8.240 nan 0.000 0.479 41 L N -0.024 121.182 121.223 -0.029 0.000 2.072 41 L HA 0.267 4.610 4.340 0.005 0.000 0.205 41 L C 2.267 179.093 176.870 -0.073 0.000 1.079 41 L CA 1.160 55.955 54.840 -0.076 0.000 0.752 41 L CB -0.188 41.842 42.059 -0.048 0.000 0.906 41 L HN 0.218 nan 8.230 nan 0.000 0.436 42 L N -0.821 120.377 121.223 -0.041 0.000 2.492 42 L HA -0.033 4.310 4.340 0.005 0.000 0.223 42 L C 2.045 178.884 176.870 -0.052 0.000 1.132 42 L CA 0.997 55.806 54.840 -0.052 0.000 0.850 42 L CB -0.613 41.410 42.059 -0.061 0.000 0.966 42 L HN 0.389 nan 8.230 nan 0.000 0.454 43 T N -4.679 109.856 114.554 -0.033 0.000 3.129 43 T HA 0.016 4.368 4.350 0.005 0.000 0.251 43 T C 1.382 176.071 174.700 -0.019 0.000 1.117 43 T CA 0.602 62.688 62.100 -0.023 0.000 1.034 43 T CB -0.039 68.829 68.868 -0.001 0.000 0.968 43 T HN 0.322 nan 8.240 nan 0.000 0.526 44 S N -0.181 115.494 115.700 -0.040 0.000 2.629 44 S HA 0.414 4.887 4.470 0.005 0.000 0.236 44 S C 0.449 175.036 174.600 -0.023 0.000 1.010 44 S CA -0.914 57.275 58.200 -0.019 0.000 0.981 44 S CB 0.457 63.628 63.200 -0.048 0.000 0.919 44 S HN 0.149 nan 8.310 nan 0.000 0.514 45 R N 2.263 122.723 120.500 -0.066 0.000 2.787 45 R HA 0.635 4.978 4.340 0.005 0.000 0.271 45 R C 0.235 176.484 176.300 -0.086 0.000 0.993 45 R CA -0.356 55.693 56.100 -0.086 0.000 0.993 45 R CB 1.276 31.499 30.300 -0.128 0.000 1.155 45 R HN 0.434 nan 8.270 nan 0.000 0.486 46 S N -0.174 115.453 115.700 -0.123 0.000 2.655 46 S HA 0.121 4.594 4.470 0.005 0.000 0.265 46 S C 1.045 175.575 174.600 -0.115 0.000 1.240 46 S CA -0.699 57.439 58.200 -0.102 0.000 0.986 46 S CB 1.091 64.231 63.200 -0.100 0.000 0.985 46 S HN 0.672 nan 8.310 nan 0.000 0.562 47 N N 0.728 119.372 118.700 -0.094 0.000 2.084 47 N HA -0.163 4.580 4.740 0.005 0.000 0.190 47 N C 1.872 177.331 175.510 -0.085 0.000 1.030 47 N CA 1.372 54.367 53.050 -0.091 0.000 0.849 47 N CB -0.590 37.847 38.487 -0.084 0.000 1.012 47 N HN 0.765 nan 8.380 nan 0.000 0.423 48 A N 1.084 123.855 122.820 -0.082 0.000 1.908 48 A HA -0.179 4.143 4.320 0.005 0.000 0.218 48 A C 2.160 179.683 177.584 -0.101 0.000 1.181 48 A CA 1.299 53.294 52.037 -0.070 0.000 0.627 48 A CB -0.648 18.316 19.000 -0.059 0.000 0.818 48 A HN 0.492 nan 8.150 nan 0.000 0.445 49 Q N -0.792 118.873 119.800 -0.226 0.000 2.124 49 Q HA -0.170 4.173 4.340 0.005 0.000 0.202 49 Q C 2.310 178.232 176.000 -0.130 0.000 0.977 49 Q CA 1.481 57.021 55.803 -0.438 0.000 0.850 49 Q CB -0.184 27.976 28.738 -0.964 0.000 0.901 49 Q HN 0.634 nan 8.270 nan 0.000 0.429 50 R N 0.216 120.661 120.500 -0.092 0.000 2.105 50 R HA -0.157 4.186 4.340 0.005 0.000 0.239 50 R C 2.255 178.566 176.300 0.019 0.000 1.135 50 R CA 1.130 57.219 56.100 -0.018 0.000 0.967 50 R CB -0.046 30.218 30.300 -0.060 0.000 0.861 50 R HN 0.268 nan 8.270 nan 0.000 0.442 51 Q N 0.505 120.309 119.800 0.007 0.000 2.119 51 Q HA -0.137 4.206 4.340 0.005 0.000 0.201 51 Q C 1.731 177.776 176.000 0.075 0.000 0.972 51 Q CA 1.360 57.178 55.803 0.023 0.000 0.847 51 Q CB 0.011 28.752 28.738 0.006 0.000 0.903 51 Q HN 0.516 nan 8.270 nan 0.000 0.433 52 E N 0.252 120.530 120.200 0.130 0.000 2.107 52 E HA -0.057 4.295 4.350 0.005 0.000 0.191 52 E C 2.106 178.842 176.600 0.227 0.000 0.982 52 E CA 0.336 56.857 56.400 0.203 0.000 0.809 52 E CB -0.023 29.879 29.700 0.337 0.000 0.756 52 E HN 0.281 nan 8.360 nan 0.000 0.459 53 I N 1.070 121.812 120.570 0.286 0.000 2.163 53 I HA -0.300 3.873 4.170 0.005 0.000 0.243 53 I C 2.364 178.590 176.117 0.182 0.000 1.085 53 I CA 1.008 62.447 61.300 0.233 0.000 1.347 53 I CB -0.185 37.951 38.000 0.226 0.000 1.044 53 I HN 0.007 nan 8.210 nan 0.000 0.408 54 S N 0.864 116.632 115.700 0.113 0.000 2.359 54 S HA -0.222 4.251 4.470 0.005 0.000 0.224 54 S C 2.275 176.966 174.600 0.152 0.000 1.035 54 S CA 1.360 59.615 58.200 0.091 0.000 1.018 54 S CB -0.568 62.645 63.200 0.021 0.000 0.876 54 S HN 0.558 nan 8.310 nan 0.000 0.448 55 A N 1.837 124.725 122.820 0.113 0.000 1.883 55 A HA 0.043 4.365 4.320 0.005 0.000 0.217 55 A C 2.408 180.047 177.584 0.091 0.000 1.186 55 A CA 1.876 53.968 52.037 0.092 0.000 0.624 55 A CB -1.241 17.801 19.000 0.070 0.000 0.822 55 A HN 0.555 nan 8.150 nan 0.000 0.444 56 A N -1.757 121.120 122.820 0.094 0.000 1.972 56 A HA -0.027 4.296 4.320 0.005 0.000 0.219 56 A C 2.018 179.632 177.584 0.050 0.000 1.169 56 A CA 1.486 53.548 52.037 0.041 0.000 0.635 56 A CB -0.663 18.353 19.000 0.028 0.000 0.810 56 A HN 0.642 nan 8.150 nan 0.000 0.446 57 F N 0.275 120.244 119.950 0.031 0.000 2.234 57 F HA -0.064 4.465 4.527 0.004 0.000 0.299 57 F C 2.103 177.965 175.800 0.103 0.000 1.087 57 F CA 2.006 60.085 58.000 0.132 0.000 1.340 57 F CB 0.047 39.151 39.000 0.173 0.000 1.031 57 F HN 0.183 nan 8.300 nan 0.000 0.500 58 K N -0.557 119.979 120.400 0.226 0.000 2.305 58 K HA -0.065 4.257 4.320 0.005 0.000 0.199 58 K C 1.950 178.543 176.600 -0.013 0.000 1.047 58 K CA 1.377 57.742 56.287 0.129 0.000 0.976 58 K CB -0.089 32.499 32.500 0.147 0.000 0.765 58 K HN 0.396 nan 8.250 nan 0.000 0.474 59 T N -0.673 113.841 114.554 -0.066 0.000 2.851 59 T HA -0.061 4.291 4.350 0.005 0.000 0.262 59 T C 1.716 176.278 174.700 -0.229 0.000 1.043 59 T CA 0.424 62.458 62.100 -0.110 0.000 1.140 59 T CB -0.109 68.706 68.868 -0.089 0.000 0.872 59 T HN -0.022 nan 8.240 nan 0.000 0.446 60 L N -0.152 120.814 121.223 -0.428 0.000 2.109 60 L HA 0.330 4.672 4.340 0.005 0.000 0.207 60 L C 1.582 177.951 176.870 -0.835 0.000 1.086 60 L CA 1.293 55.676 54.840 -0.762 0.000 0.760 60 L CB -0.847 40.480 42.059 -1.221 0.000 0.910 60 L HN 0.308 nan 8.230 nan 0.000 0.437 61 F N -1.767 118.053 119.950 -0.216 0.000 2.784 61 F HA 0.433 4.962 4.527 0.004 0.000 0.323 61 F C 1.745 177.465 175.800 -0.133 0.000 1.085 61 F CA 0.148 58.010 58.000 -0.230 0.000 1.196 61 F CB -0.456 38.280 39.000 -0.440 0.000 1.053 61 F HN 0.031 nan 8.300 nan 0.000 0.578 62 G N 1.461 110.283 108.800 0.037 0.000 2.153 62 G HA2 -0.306 3.657 3.960 0.005 0.000 0.252 62 G HA3 -0.306 3.657 3.960 0.005 0.000 0.252 62 G C 0.361 175.323 174.900 0.104 0.000 0.994 62 G CA 0.040 45.174 45.100 0.057 0.000 0.698 62 G HN 0.373 nan 8.290 nan 0.000 0.521 63 R N -0.503 120.099 120.500 0.170 0.000 2.828 63 R HA 0.560 4.903 4.340 0.005 0.000 0.264 63 R C -1.009 175.500 176.300 0.348 0.000 1.022 63 R CA -0.818 55.427 56.100 0.241 0.000 1.021 63 R CB 1.085 31.563 30.300 0.297 0.000 1.163 63 R HN 0.203 nan 8.270 nan 0.000 0.494 64 D N 0.895 121.446 120.400 0.250 0.000 2.232 64 D HA 0.074 4.716 4.640 0.005 0.000 0.242 64 D C 0.609 176.954 176.300 0.074 0.000 1.093 64 D CA -0.437 53.663 54.000 0.167 0.000 0.845 64 D CB 1.208 42.055 40.800 0.078 0.000 1.124 64 D HN 0.272 nan 8.370 nan 0.000 0.467 65 L N 4.814 125.945 121.223 -0.154 0.000 2.056 65 L HA 0.008 4.351 4.340 0.005 0.000 0.207 65 L C 1.589 178.277 176.870 -0.305 0.000 1.078 65 L CA 1.504 55.965 54.840 -0.632 0.000 0.749 65 L CB -0.630 40.914 42.059 -0.858 0.000 0.901 65 L HN 0.611 nan 8.230 nan 0.000 0.433 66 L N -0.439 120.682 121.223 -0.171 0.000 2.093 66 L HA -0.162 4.180 4.340 0.005 0.000 0.208 66 L C 2.009 178.832 176.870 -0.080 0.000 1.085 66 L CA 1.723 56.490 54.840 -0.121 0.000 0.755 66 L CB -0.980 41.025 42.059 -0.089 0.000 0.904 66 L HN 0.315 nan 8.230 nan 0.000 0.435 67 D N -0.356 120.017 120.400 -0.044 0.000 2.117 67 D HA -0.173 4.470 4.640 0.005 0.000 0.197 67 D C 1.754 178.042 176.300 -0.020 0.000 0.987 67 D CA 1.388 55.378 54.000 -0.017 0.000 0.829 67 D CB -0.223 40.583 40.800 0.010 0.000 0.961 67 D HN 0.352 nan 8.370 nan 0.000 0.460 68 D N 0.293 120.678 120.400 -0.024 0.000 2.123 68 D HA -0.104 4.539 4.640 0.005 0.000 0.196 68 D C 2.276 178.551 176.300 -0.042 0.000 0.992 68 D CA 0.476 54.466 54.000 -0.017 0.000 0.833 68 D CB -0.360 40.442 40.800 0.003 0.000 0.954 68 D HN 0.208 nan 8.370 nan 0.000 0.455 69 L N 0.219 121.390 121.223 -0.087 0.000 2.093 69 L HA -0.137 4.205 4.340 0.005 0.000 0.208 69 L C 2.268 179.102 176.870 -0.061 0.000 1.085 69 L CA 1.102 55.891 54.840 -0.085 0.000 0.755 69 L CB -0.219 41.761 42.059 -0.133 0.000 0.904 69 L HN -0.016 nan 8.230 nan 0.000 0.435 70 K N -0.426 119.942 120.400 -0.053 0.000 2.057 70 K HA -0.098 4.224 4.320 0.005 0.000 0.206 70 K C 2.249 178.840 176.600 -0.014 0.000 1.050 70 K CA 1.526 57.793 56.287 -0.033 0.000 0.935 70 K CB -0.042 32.443 32.500 -0.025 0.000 0.715 70 K HN 0.231 nan 8.250 nan 0.000 0.439 71 S N 1.498 117.193 115.700 -0.008 0.000 2.343 71 S HA -0.135 4.338 4.470 0.005 0.000 0.212 71 S C 1.703 176.308 174.600 0.007 0.000 1.033 71 S CA 1.036 59.238 58.200 0.002 0.000 1.004 71 S CB -0.394 62.810 63.200 0.007 0.000 0.977 71 S HN 0.252 nan 8.310 nan 0.000 0.427 72 E N 0.772 120.978 120.200 0.010 0.000 2.147 72 E HA -0.106 4.246 4.350 0.005 0.000 0.199 72 E C 0.247 176.872 176.600 0.042 0.000 1.005 72 E CA 0.776 57.190 56.400 0.023 0.000 0.810 72 E CB -0.485 29.230 29.700 0.025 0.000 0.736 72 E HN 0.251 nan 8.360 nan 0.000 0.460 73 L N 0.038 121.285 121.223 0.041 0.000 2.387 73 L HA 0.334 4.676 4.340 0.005 0.000 0.266 73 L C 0.294 177.203 176.870 0.064 0.000 1.059 73 L CA 0.005 54.897 54.840 0.088 0.000 0.801 73 L CB 1.710 43.805 42.059 0.060 0.000 1.223 73 L HN -0.245 nan 8.230 nan 0.000 0.456 74 T N 0.148 114.765 114.554 0.105 0.000 2.933 74 T HA 0.673 5.026 4.350 0.005 0.000 0.305 74 T C -0.067 174.668 174.700 0.059 0.000 1.092 74 T CA 0.027 62.161 62.100 0.058 0.000 1.008 74 T CB 1.767 70.660 68.868 0.042 0.000 1.102 74 T HN 1.050 nan 8.240 nan 0.000 0.469 75 G N 2.505 111.307 108.800 0.003 0.000 2.562 75 G HA2 -0.260 3.703 3.960 0.005 0.000 0.250 75 G HA3 -0.260 3.703 3.960 0.005 0.000 0.250 75 G C 0.763 175.609 174.900 -0.091 0.000 1.269 75 G CA 0.525 45.600 45.100 -0.042 0.000 0.919 75 G HN 0.767 nan 8.290 nan 0.000 0.574 76 K N -0.861 119.409 120.400 -0.215 0.000 2.113 76 K HA -0.077 4.246 4.320 0.005 0.000 0.208 76 K C 2.316 178.747 176.600 -0.282 0.000 1.047 76 K CA 2.015 58.023 56.287 -0.465 0.000 0.928 76 K CB -0.191 31.653 32.500 -1.093 0.000 0.716 76 K HN 0.352 nan 8.250 nan 0.000 0.446 77 F N 2.372 122.206 119.950 -0.194 0.000 2.095 77 F HA -0.237 4.294 4.527 0.006 0.000 0.298 77 F C 2.567 178.368 175.800 0.003 0.000 1.104 77 F CA 1.631 59.642 58.000 0.018 0.000 1.232 77 F CB -0.353 38.667 39.000 0.034 0.000 0.987 77 F HN 0.066 nan 8.300 nan 0.000 0.475 78 Q N 0.409 120.160 119.800 -0.083 0.000 2.124 78 Q HA -0.226 4.117 4.340 0.005 0.000 0.202 78 Q C 2.173 178.090 176.000 -0.139 0.000 0.977 78 Q CA 1.716 57.427 55.803 -0.153 0.000 0.850 78 Q CB -0.108 28.600 28.738 -0.051 0.000 0.901 78 Q HN 0.439 nan 8.270 nan 0.000 0.429 79 K N 0.198 120.542 120.400 -0.092 0.000 2.026 79 K HA -0.175 4.147 4.320 0.005 0.000 0.208 79 K C 2.173 178.756 176.600 -0.029 0.000 1.048 79 K CA 1.289 57.546 56.287 -0.049 0.000 0.929 79 K CB -0.224 32.248 32.500 -0.048 0.000 0.713 79 K HN 0.145 nan 8.250 nan 0.000 0.439 80 L N 1.268 122.477 121.223 -0.024 0.000 2.017 80 L HA -0.176 4.166 4.340 0.005 0.000 0.208 80 L C 1.940 178.739 176.870 -0.117 0.000 1.073 80 L CA 1.570 56.413 54.840 0.005 0.000 0.745 80 L CB -0.293 41.844 42.059 0.130 0.000 0.894 80 L HN 0.114 nan 8.230 nan 0.000 0.432 81 I N -0.963 119.447 120.570 -0.267 0.000 2.226 81 I HA -0.220 3.953 4.170 0.005 0.000 0.245 81 I C 2.584 178.591 176.117 -0.184 0.000 1.100 81 I CA 1.131 62.261 61.300 -0.284 0.000 1.374 81 I CB -1.299 36.432 38.000 -0.448 0.000 1.057 81 I HN 0.115 nan 8.210 nan 0.000 0.413 82 V N 1.375 121.202 119.914 -0.146 0.000 2.343 82 V HA -0.254 3.869 4.120 0.005 0.000 0.247 82 V C 2.815 178.860 176.094 -0.082 0.000 1.051 82 V CA 1.786 64.024 62.300 -0.103 0.000 1.036 82 V CB -1.126 30.658 31.823 -0.065 0.000 0.654 82 V HN 0.458 nan 8.190 nan 0.000 0.451 83 A N -0.493 122.305 122.820 -0.037 0.000 1.933 83 A HA -0.157 4.165 4.320 0.005 0.000 0.218 83 A C 2.104 179.578 177.584 -0.182 0.000 1.175 83 A CA 1.580 53.614 52.037 -0.006 0.000 0.628 83 A CB -0.510 18.536 19.000 0.076 0.000 0.814 83 A HN 0.404 nan 8.150 nan 0.000 0.444 84 L N -0.918 120.206 121.223 -0.166 0.000 2.131 84 L HA -0.069 4.274 4.340 0.005 0.000 0.210 84 L C 2.340 179.114 176.870 -0.160 0.000 1.092 84 L CA 1.503 56.237 54.840 -0.177 0.000 0.759 84 L CB -0.699 41.275 42.059 -0.141 0.000 0.903 84 L HN 0.321 nan 8.230 nan 0.000 0.435 85 M N -1.242 118.273 119.600 -0.142 0.000 2.492 85 M HA -0.024 4.459 4.480 0.005 0.000 0.262 85 M C 0.708 176.937 176.300 -0.118 0.000 1.090 85 M CA 0.394 55.620 55.300 -0.124 0.000 1.110 85 M CB -0.627 31.899 32.600 -0.124 0.000 1.407 85 M HN -0.044 nan 8.290 nan 0.000 0.470 86 K N 1.946 122.266 120.400 -0.132 0.000 2.416 86 K HA 0.151 4.474 4.320 0.005 0.000 0.283 86 K C -2.300 174.252 176.600 -0.079 0.000 1.037 86 K CA -1.427 54.793 56.287 -0.112 0.000 0.995 86 K CB 0.084 32.557 32.500 -0.045 0.000 0.938 86 K HN 0.005 nan 8.250 nan 0.000 0.475 87 P HA -0.008 nan 4.420 nan 0.000 0.262 87 P C 0.411 177.713 177.300 0.003 0.000 1.182 87 P CA 0.306 63.388 63.100 -0.029 0.000 0.761 87 P CB 0.538 32.226 31.700 -0.020 0.000 0.795 88 S N 3.399 119.094 115.700 -0.009 0.000 2.380 88 S HA -0.255 4.218 4.470 0.005 0.000 0.229 88 S C 1.696 176.341 174.600 0.076 0.000 1.043 88 S CA 1.722 59.933 58.200 0.018 0.000 1.038 88 S CB -0.524 62.674 63.200 -0.003 0.000 0.872 88 S HN 0.627 nan 8.310 nan 0.000 0.456 89 R N 1.012 121.546 120.500 0.056 0.000 2.237 89 R HA 0.076 4.419 4.340 0.005 0.000 0.219 89 R C 1.720 178.076 176.300 0.093 0.000 1.080 89 R CA 1.061 57.202 56.100 0.068 0.000 0.995 89 R CB -0.392 29.932 30.300 0.041 0.000 0.875 89 R HN 0.364 nan 8.270 nan 0.000 0.462 90 L N -0.891 120.391 121.223 0.100 0.000 2.408 90 L HA 0.069 4.411 4.340 0.005 0.000 0.215 90 L C 2.126 179.121 176.870 0.208 0.000 1.081 90 L CA 0.191 55.101 54.840 0.117 0.000 0.840 90 L CB -0.461 41.630 42.059 0.054 0.000 1.002 90 L HN 0.034 nan 8.230 nan 0.000 0.468 91 Y N 1.952 122.294 120.300 0.070 0.000 2.081 91 Y HA -0.343 4.209 4.550 0.004 0.000 0.280 91 Y C 2.300 178.311 175.900 0.185 0.000 1.163 91 Y CA 2.038 60.204 58.100 0.109 0.000 1.135 91 Y CB -0.151 38.341 38.460 0.053 0.000 0.970 91 Y HN 0.218 nan 8.280 nan 0.000 0.498 92 D N -0.361 120.148 120.400 0.181 0.000 2.144 92 D HA -0.159 4.484 4.640 0.005 0.000 0.199 92 D C 2.256 178.625 176.300 0.114 0.000 0.984 92 D CA 1.358 55.411 54.000 0.089 0.000 0.834 92 D CB -0.629 40.251 40.800 0.134 0.000 0.955 92 D HN 0.468 nan 8.370 nan 0.000 0.465 93 A N 0.216 123.165 122.820 0.216 0.000 1.902 93 A HA -0.225 4.098 4.320 0.005 0.000 0.217 93 A C 2.191 180.006 177.584 0.385 0.000 1.181 93 A CA 1.263 53.527 52.037 0.377 0.000 0.623 93 A CB -1.077 18.171 19.000 0.413 0.000 0.818 93 A HN 0.313 nan 8.150 nan 0.000 0.443 94 Y N 0.823 121.215 120.300 0.153 0.000 2.097 94 Y HA -0.232 4.319 4.550 0.001 0.000 0.282 94 Y C 2.377 178.179 175.900 -0.162 0.000 1.152 94 Y CA 2.320 60.430 58.100 0.016 0.000 1.136 94 Y CB -0.122 38.286 38.460 -0.085 0.000 0.975 94 Y HN 0.327 nan 8.280 nan 0.000 0.498 95 E N -0.273 119.804 120.200 -0.204 0.000 2.110 95 E HA -0.169 4.184 4.350 0.005 0.000 0.193 95 E C 2.183 178.745 176.600 -0.063 0.000 0.988 95 E CA 0.860 57.130 56.400 -0.217 0.000 0.804 95 E CB -0.405 29.162 29.700 -0.221 0.000 0.745 95 E HN 0.389 nan 8.360 nan 0.000 0.458 96 L N 1.260 122.496 121.223 0.022 0.000 2.027 96 L HA -0.153 4.190 4.340 0.005 0.000 0.206 96 L C 2.319 179.260 176.870 0.118 0.000 1.074 96 L CA 1.563 56.451 54.840 0.081 0.000 0.745 96 L CB -0.945 41.188 42.059 0.123 0.000 0.898 96 L HN -0.001 nan 8.230 nan 0.000 0.433 97 K N -0.817 119.663 120.400 0.135 0.000 2.103 97 K HA -0.208 4.115 4.320 0.005 0.000 0.207 97 K C 1.981 178.520 176.600 -0.101 0.000 1.048 97 K CA 1.603 57.838 56.287 -0.087 0.000 0.930 97 K CB -0.262 31.804 32.500 -0.723 0.000 0.716 97 K HN 0.385 nan 8.250 nan 0.000 0.444 98 H N -1.198 117.688 119.070 -0.306 0.000 2.548 98 H HA 0.274 4.831 4.556 0.002 0.000 0.268 98 H C 1.337 176.587 175.328 -0.131 0.000 0.975 98 H CA 0.849 56.739 56.048 -0.264 0.000 1.195 98 H CB 0.150 29.688 29.762 -0.374 0.000 1.397 98 H HN 0.325 nan 8.280 nan 0.000 0.572 99 A N -0.120 122.715 122.820 0.025 0.000 2.030 99 A HA 0.101 4.424 4.320 0.005 0.000 0.215 99 A C 2.045 179.632 177.584 0.005 0.000 1.164 99 A CA 0.347 52.403 52.037 0.031 0.000 0.697 99 A CB -0.157 18.871 19.000 0.046 0.000 0.827 99 A HN 0.291 nan 8.150 nan 0.000 0.457 100 L N -0.431 120.785 121.223 -0.011 0.000 2.084 100 L HA 0.053 4.396 4.340 0.005 0.000 0.202 100 L C 1.345 178.186 176.870 -0.048 0.000 1.074 100 L CA 0.433 55.263 54.840 -0.017 0.000 0.757 100 L CB -0.329 41.731 42.059 0.003 0.000 0.918 100 L HN 0.246 nan 8.230 nan 0.000 0.444 101 K N 0.874 121.215 120.400 -0.097 0.000 2.550 101 K HA 0.198 4.521 4.320 0.005 0.000 0.280 101 K C 0.350 176.881 176.600 -0.114 0.000 0.987 101 K CA 0.864 57.069 56.287 -0.137 0.000 1.048 101 K CB 0.057 32.403 32.500 -0.257 0.000 0.879 101 K HN 0.291 nan 8.250 nan 0.000 0.491 102 G N 1.781 110.525 108.800 -0.092 0.000 2.760 102 G HA2 -0.133 3.829 3.960 0.005 0.000 0.246 102 G HA3 -0.133 3.829 3.960 0.005 0.000 0.246 102 G C -0.562 174.310 174.900 -0.047 0.000 1.359 102 G CA -0.485 44.572 45.100 -0.072 0.000 0.861 102 G HN 0.934 nan 8.290 nan 0.000 0.541 103 A N 0.113 122.910 122.820 -0.039 0.000 2.511 103 A HA 0.770 5.093 4.320 0.005 0.000 0.242 103 A C 1.936 179.508 177.584 -0.021 0.000 1.069 103 A CA 2.132 54.154 52.037 -0.027 0.000 0.763 103 A CB -0.223 18.762 19.000 -0.024 0.000 1.001 103 A HN 2.949 nan 8.150 nan 0.000 0.498 104 G N 0.704 109.496 108.800 -0.013 0.000 2.601 104 G HA2 0.129 4.092 3.960 0.005 0.000 0.252 104 G HA3 0.129 4.092 3.960 0.005 0.000 0.252 104 G C 0.029 174.928 174.900 -0.001 0.000 1.294 104 G CA 0.138 45.234 45.100 -0.006 0.000 0.912 104 G HN 1.873 nan 8.290 nan 0.000 0.574 105 T N -0.236 114.323 114.554 0.009 0.000 3.159 105 T HA 0.406 4.758 4.350 0.005 0.000 0.343 105 T C -0.431 174.287 174.700 0.031 0.000 1.364 105 T CA -0.101 62.012 62.100 0.021 0.000 1.102 105 T CB 1.170 70.061 68.868 0.038 0.000 1.263 105 T HN 0.840 nan 8.240 nan 0.000 0.477 106 N N 2.447 121.169 118.700 0.037 0.000 2.555 106 N HA 0.120 4.863 4.740 0.005 0.000 0.244 106 N C 0.846 176.392 175.510 0.059 0.000 1.114 106 N CA -0.187 52.891 53.050 0.047 0.000 0.963 106 N CB 0.594 39.122 38.487 0.069 0.000 1.276 106 N HN 0.513 nan 8.380 nan 0.000 0.510 107 E N 1.965 122.200 120.200 0.058 0.000 2.204 107 E HA -0.213 4.140 4.350 0.005 0.000 0.194 107 E C 1.696 178.347 176.600 0.085 0.000 0.989 107 E CA 0.983 57.444 56.400 0.101 0.000 0.824 107 E CB 0.210 29.916 29.700 0.010 0.000 0.756 107 E HN 0.555 nan 8.360 nan 0.000 0.477 108 K N 0.506 120.926 120.400 0.035 0.000 2.026 108 K HA -0.151 4.172 4.320 0.005 0.000 0.208 108 K C 1.857 178.474 176.600 0.029 0.000 1.048 108 K CA 1.333 57.633 56.287 0.022 0.000 0.929 108 K CB 0.016 32.512 32.500 -0.007 0.000 0.713 108 K HN -0.008 nan 8.250 nan 0.000 0.439 109 V N 1.268 121.190 119.914 0.013 0.000 2.427 109 V HA -0.217 3.906 4.120 0.005 0.000 0.248 109 V C 2.286 178.403 176.094 0.039 0.000 1.051 109 V CA 1.184 63.485 62.300 0.001 0.000 1.048 109 V CB -0.400 31.423 31.823 -0.001 0.000 0.666 109 V HN 0.254 nan 8.190 nan 0.000 0.456 110 L N 0.007 121.265 121.223 0.059 0.000 1.989 110 L HA -0.173 4.170 4.340 0.005 0.000 0.211 110 L C 2.644 179.555 176.870 0.069 0.000 1.071 110 L CA 2.447 57.322 54.840 0.058 0.000 0.749 110 L CB -1.146 40.965 42.059 0.086 0.000 0.890 110 L HN 0.321 nan 8.230 nan 0.000 0.431 111 T N -1.290 113.339 114.554 0.125 0.000 2.708 111 T HA -0.227 4.126 4.350 0.005 0.000 0.266 111 T C 1.754 176.513 174.700 0.099 0.000 1.037 111 T CA 1.529 63.702 62.100 0.122 0.000 1.146 111 T CB -0.099 68.854 68.868 0.142 0.000 0.865 111 T HN 0.405 nan 8.240 nan 0.000 0.435 112 E N 0.533 120.811 120.200 0.130 0.000 2.001 112 E HA -0.120 4.233 4.350 0.005 0.000 0.195 112 E C 2.219 178.918 176.600 0.164 0.000 1.002 112 E CA 1.258 57.779 56.400 0.201 0.000 0.819 112 E CB -0.238 29.541 29.700 0.133 0.000 0.769 112 E HN 0.448 nan 8.360 nan 0.000 0.454 113 I N 0.816 121.447 120.570 0.102 0.000 2.163 113 I HA -0.285 3.888 4.170 0.005 0.000 0.243 113 I C 2.516 178.668 176.117 0.058 0.000 1.085 113 I CA 1.052 62.401 61.300 0.083 0.000 1.347 113 I CB -0.222 37.813 38.000 0.059 0.000 1.044 113 I HN 0.252 nan 8.210 nan 0.000 0.408 114 I N 0.527 121.114 120.570 0.030 0.000 2.394 114 I HA -0.214 3.959 4.170 0.005 0.000 0.251 114 I C 2.596 178.710 176.117 -0.005 0.000 1.136 114 I CA 1.121 62.421 61.300 0.001 0.000 1.425 114 I CB -0.268 37.714 38.000 -0.031 0.000 1.079 114 I HN 0.179 nan 8.210 nan 0.000 0.425 115 A N 0.027 122.840 122.820 -0.012 0.000 2.030 115 A HA -0.076 4.246 4.320 0.005 0.000 0.215 115 A C 2.279 179.829 177.584 -0.057 0.000 1.164 115 A CA 1.238 53.233 52.037 -0.069 0.000 0.697 115 A CB -0.339 18.560 19.000 -0.168 0.000 0.827 115 A HN 0.453 nan 8.150 nan 0.000 0.457 116 S N -1.247 114.474 115.700 0.036 0.000 2.575 116 S HA 0.288 4.761 4.470 0.005 0.000 0.215 116 S C 0.632 175.286 174.600 0.090 0.000 0.966 116 S CA -0.354 57.903 58.200 0.096 0.000 0.911 116 S CB 0.054 63.415 63.200 0.268 0.000 0.780 116 S HN 0.278 nan 8.310 nan 0.000 0.514 117 R N 3.260 123.800 120.500 0.067 0.000 2.428 117 R HA 0.488 4.831 4.340 0.005 0.000 0.294 117 R C 0.472 176.798 176.300 0.045 0.000 1.000 117 R CA -0.224 55.913 56.100 0.062 0.000 0.960 117 R CB 0.859 31.195 30.300 0.061 0.000 1.076 117 R HN 0.432 nan 8.270 nan 0.000 0.475 118 T N -0.103 114.479 114.554 0.047 0.000 2.802 118 T HA 0.159 4.511 4.350 0.005 0.000 0.305 118 T C -1.639 173.079 174.700 0.031 0.000 1.053 118 T CA -1.300 60.823 62.100 0.038 0.000 1.058 118 T CB 0.722 69.614 68.868 0.039 0.000 0.988 118 T HN 0.293 nan 8.240 nan 0.000 0.539 119 P HA -0.090 nan 4.420 nan 0.000 0.218 119 P C 1.505 178.818 177.300 0.022 0.000 1.148 119 P CA 1.004 64.116 63.100 0.020 0.000 0.822 119 P CB 0.089 31.799 31.700 0.016 0.000 0.784 120 E N 0.094 120.309 120.200 0.025 0.000 2.031 120 E HA -0.222 4.131 4.350 0.005 0.000 0.193 120 E C 1.800 178.420 176.600 0.032 0.000 0.994 120 E CA 1.160 57.576 56.400 0.027 0.000 0.800 120 E CB -0.207 29.509 29.700 0.027 0.000 0.752 120 E HN 0.280 nan 8.360 nan 0.000 0.447 121 E N 0.427 120.650 120.200 0.038 0.000 2.085 121 E HA -0.197 4.155 4.350 0.005 0.000 0.194 121 E C 2.312 178.939 176.600 0.046 0.000 0.994 121 E CA 1.058 57.486 56.400 0.047 0.000 0.801 121 E CB -0.079 29.654 29.700 0.055 0.000 0.743 121 E HN 0.327 nan 8.360 nan 0.000 0.453 122 L N 0.383 121.627 121.223 0.035 0.000 2.093 122 L HA -0.157 4.186 4.340 0.005 0.000 0.208 122 L C 2.547 179.431 176.870 0.024 0.000 1.085 122 L CA 1.030 55.886 54.840 0.026 0.000 0.755 122 L CB -0.270 41.796 42.059 0.012 0.000 0.904 122 L HN 0.059 nan 8.230 nan 0.000 0.435 123 R N -0.161 120.354 120.500 0.024 0.000 2.081 123 R HA -0.136 4.207 4.340 0.005 0.000 0.235 123 R C 2.431 178.751 176.300 0.034 0.000 1.131 123 R CA 1.368 57.482 56.100 0.024 0.000 0.960 123 R CB -0.446 29.867 30.300 0.021 0.000 0.856 123 R HN 0.348 nan 8.270 nan 0.000 0.436 124 A N 1.152 123.996 122.820 0.040 0.000 1.873 124 A HA -0.115 4.208 4.320 0.005 0.000 0.215 124 A C 2.154 179.779 177.584 0.068 0.000 1.186 124 A CA 1.069 53.135 52.037 0.049 0.000 0.616 124 A CB -0.461 18.568 19.000 0.048 0.000 0.823 124 A HN 0.162 nan 8.150 nan 0.000 0.442 125 I N -0.122 120.493 120.570 0.075 0.000 2.151 125 I HA -0.333 3.840 4.170 0.005 0.000 0.243 125 I C 2.424 178.613 176.117 0.119 0.000 1.080 125 I CA 1.854 63.217 61.300 0.106 0.000 1.339 125 I CB -0.259 37.793 38.000 0.087 0.000 1.039 125 I HN 0.317 nan 8.210 nan 0.000 0.409 126 K N 0.018 120.457 120.400 0.064 0.000 2.147 126 K HA -0.259 4.064 4.320 0.005 0.000 0.205 126 K C 2.105 178.767 176.600 0.103 0.000 1.049 126 K CA 1.325 57.643 56.287 0.051 0.000 0.936 126 K CB -0.217 32.287 32.500 0.005 0.000 0.722 126 K HN 0.429 nan 8.250 nan 0.000 0.446 127 Q N 0.825 120.676 119.800 0.085 0.000 2.049 127 Q HA -0.104 4.239 4.340 0.005 0.000 0.198 127 Q C 1.990 178.043 176.000 0.089 0.000 0.971 127 Q CA 1.065 56.914 55.803 0.076 0.000 0.833 127 Q CB 0.281 29.050 28.738 0.052 0.000 0.896 127 Q HN 0.086 nan 8.270 nan 0.000 0.434 128 V N 0.346 120.318 119.914 0.097 0.000 2.548 128 V HA -0.216 3.907 4.120 0.005 0.000 0.249 128 V C 1.881 178.029 176.094 0.089 0.000 1.055 128 V CA 1.565 63.906 62.300 0.068 0.000 1.065 128 V CB -0.767 31.097 31.823 0.068 0.000 0.681 128 V HN 0.442 nan 8.190 nan 0.000 0.462 129 Y N 1.111 121.450 120.300 0.065 0.000 2.145 129 Y HA -0.207 4.345 4.550 0.002 0.000 0.286 129 Y C 2.681 178.654 175.900 0.122 0.000 1.145 129 Y CA 2.030 60.230 58.100 0.167 0.000 1.148 129 Y CB -0.035 38.548 38.460 0.207 0.000 0.981 129 Y HN 0.230 nan 8.280 nan 0.000 0.507 130 E N 0.152 120.547 120.200 0.325 0.000 2.038 130 E HA -0.302 4.051 4.350 0.005 0.000 0.195 130 E C 2.196 178.836 176.600 0.067 0.000 1.000 130 E CA 1.659 58.181 56.400 0.203 0.000 0.803 130 E CB -0.272 29.514 29.700 0.143 0.000 0.750 130 E HN 0.642 nan 8.360 nan 0.000 0.448 131 E N 0.502 120.714 120.200 0.021 0.000 2.049 131 E HA -0.259 4.093 4.350 0.005 0.000 0.198 131 E C 2.006 178.536 176.600 -0.117 0.000 1.007 131 E CA 1.539 57.919 56.400 -0.034 0.000 0.809 131 E CB 0.039 29.724 29.700 -0.025 0.000 0.749 131 E HN 0.013 nan 8.360 nan 0.000 0.450 132 E N -0.693 119.353 120.200 -0.256 0.000 2.046 132 E HA -0.129 4.223 4.350 0.005 0.000 0.190 132 E C 1.311 177.573 176.600 -0.563 0.000 0.982 132 E CA 1.345 57.440 56.400 -0.510 0.000 0.800 132 E CB -0.083 29.093 29.700 -0.873 0.000 0.756 132 E HN 0.409 nan 8.360 nan 0.000 0.449 133 Y N -1.928 118.284 120.300 -0.146 0.000 2.467 133 Y HA 0.366 4.923 4.550 0.012 0.000 0.250 133 Y C 1.573 177.421 175.900 -0.086 0.000 1.155 133 Y CA 0.260 58.251 58.100 -0.182 0.000 1.249 133 Y CB 0.771 38.962 38.460 -0.449 0.000 1.146 133 Y HN 0.149 nan 8.280 nan 0.000 0.524 134 G N -0.087 108.750 108.800 0.061 0.000 2.245 134 G HA2 -0.301 3.662 3.960 0.005 0.000 0.264 134 G HA3 -0.301 3.662 3.960 0.005 0.000 0.264 134 G C 0.477 175.443 174.900 0.109 0.000 0.985 134 G CA 0.580 45.723 45.100 0.070 0.000 0.625 134 G HN 0.392 nan 8.290 nan 0.000 0.536 135 S N -0.962 114.844 115.700 0.177 0.000 2.638 135 S HA 0.732 5.205 4.470 0.005 0.000 0.302 135 S C 0.296 175.074 174.600 0.296 0.000 1.096 135 S CA 0.671 58.987 58.200 0.194 0.000 0.953 135 S CB 1.693 65.003 63.200 0.184 0.000 1.107 135 S HN 1.330 nan 8.310 nan 0.000 0.503 136 S N 2.104 117.913 115.700 0.181 0.000 2.565 136 S HA 0.202 4.675 4.470 0.005 0.000 0.276 136 S C 1.171 175.783 174.600 0.020 0.000 1.326 136 S CA -0.624 57.643 58.200 0.112 0.000 1.045 136 S CB 0.598 63.828 63.200 0.049 0.000 0.918 136 S HN 0.673 nan 8.310 nan 0.000 0.505 137 L N 4.561 125.663 121.223 -0.202 0.000 2.083 137 L HA 0.040 4.383 4.340 0.005 0.000 0.209 137 L C 2.322 179.028 176.870 -0.272 0.000 1.083 137 L CA 2.113 56.608 54.840 -0.575 0.000 0.752 137 L CB -1.143 40.525 42.059 -0.652 0.000 0.899 137 L HN 0.990 nan 8.230 nan 0.000 0.433 138 E N -0.648 119.460 120.200 -0.154 0.000 2.038 138 E HA -0.259 4.093 4.350 0.005 0.000 0.195 138 E C 1.699 178.255 176.600 -0.072 0.000 1.000 138 E CA 1.638 57.977 56.400 -0.101 0.000 0.803 138 E CB 0.001 29.662 29.700 -0.064 0.000 0.750 138 E HN 0.539 nan 8.360 nan 0.000 0.448 139 D N 0.502 120.879 120.400 -0.039 0.000 2.144 139 D HA -0.141 4.502 4.640 0.005 0.000 0.199 139 D C 1.474 177.765 176.300 -0.014 0.000 0.984 139 D CA 0.940 54.930 54.000 -0.016 0.000 0.834 139 D CB -0.292 40.515 40.800 0.011 0.000 0.955 139 D HN 0.202 nan 8.370 nan 0.000 0.465 140 D N -0.210 120.183 120.400 -0.012 0.000 2.183 140 D HA -0.064 4.579 4.640 0.005 0.000 0.203 140 D C 2.256 178.533 176.300 -0.038 0.000 0.969 140 D CA 0.223 54.223 54.000 -0.000 0.000 0.842 140 D CB -0.091 40.746 40.800 0.062 0.000 0.957 140 D HN 0.055 nan 8.370 nan 0.000 0.484 141 V N 0.518 120.382 119.914 -0.082 0.000 2.307 141 V HA -0.184 3.939 4.120 0.005 0.000 0.245 141 V C 2.573 178.621 176.094 -0.077 0.000 1.045 141 V CA 1.023 63.266 62.300 -0.096 0.000 1.024 141 V CB -0.308 31.433 31.823 -0.138 0.000 0.651 141 V HN 0.060 nan 8.190 nan 0.000 0.449 142 V N 0.813 120.686 119.914 -0.068 0.000 2.515 142 V HA -0.145 3.978 4.120 0.005 0.000 0.250 142 V C 2.565 178.638 176.094 -0.035 0.000 1.058 142 V CA 1.972 64.240 62.300 -0.053 0.000 1.064 142 V CB -1.205 30.590 31.823 -0.046 0.000 0.675 142 V HN 0.626 nan 8.190 nan 0.000 0.461 143 G N -0.839 107.945 108.800 -0.026 0.000 2.443 143 G HA2 -0.207 3.755 3.960 0.005 0.000 0.219 143 G HA3 -0.207 3.755 3.960 0.005 0.000 0.219 143 G C 1.064 175.956 174.900 -0.013 0.000 1.131 143 G CA 0.995 46.086 45.100 -0.015 0.000 0.775 143 G HN 0.533 nan 8.290 nan 0.000 0.547 144 D N -1.079 119.312 120.400 -0.015 0.000 2.407 144 D HA 0.172 4.815 4.640 0.005 0.000 0.208 144 D C 1.189 177.498 176.300 0.015 0.000 1.083 144 D CA 0.457 54.456 54.000 -0.002 0.000 0.844 144 D CB 0.783 41.582 40.800 -0.001 0.000 0.967 144 D HN 0.378 nan 8.370 nan 0.000 0.506 145 T N -3.471 111.084 114.554 0.002 0.000 2.926 145 T HA 0.748 5.101 4.350 0.005 0.000 0.289 145 T C -0.160 174.556 174.700 0.027 0.000 1.054 145 T CA -0.781 61.344 62.100 0.042 0.000 1.015 145 T CB 2.260 71.116 68.868 -0.019 0.000 1.167 145 T HN -0.214 nan 8.240 nan 0.000 0.526 146 S N -1.253 114.489 115.700 0.070 0.000 2.627 146 S HA 0.806 5.279 4.470 0.005 0.000 0.283 146 S C 0.526 175.140 174.600 0.023 0.000 1.127 146 S CA 0.510 58.723 58.200 0.022 0.000 0.863 146 S CB 0.839 64.049 63.200 0.017 0.000 1.121 146 S HN 1.964 nan 8.310 nan 0.000 0.479 147 G N 1.789 110.548 108.800 -0.068 0.000 2.575 147 G HA2 -0.298 3.665 3.960 0.005 0.000 0.267 147 G HA3 -0.298 3.665 3.960 0.005 0.000 0.267 147 G C 0.108 174.918 174.900 -0.149 0.000 1.264 147 G CA 0.868 45.864 45.100 -0.173 0.000 0.935 147 G HN 0.778 nan 8.290 nan 0.000 0.568 148 Y N -0.503 119.841 120.300 0.073 0.000 2.571 148 Y HA 0.102 4.655 4.550 0.004 0.000 0.294 148 Y C 2.418 178.382 175.900 0.105 0.000 1.141 148 Y CA 1.523 59.662 58.100 0.065 0.000 1.308 148 Y CB -0.489 38.008 38.460 0.061 0.000 1.002 148 Y HN 0.572 nan 8.280 nan 0.000 0.551 149 Y N 1.155 121.528 120.300 0.122 0.000 2.163 149 Y HA -0.265 4.288 4.550 0.006 0.000 0.288 149 Y C 2.523 178.446 175.900 0.038 0.000 1.136 149 Y CA 1.955 60.095 58.100 0.067 0.000 1.147 149 Y CB -0.714 37.766 38.460 0.034 0.000 0.987 149 Y HN 0.200 nan 8.280 nan 0.000 0.509 150 Q N -0.057 119.692 119.800 -0.085 0.000 2.030 150 Q HA -0.275 4.068 4.340 0.005 0.000 0.204 150 Q C 2.280 178.213 176.000 -0.112 0.000 0.986 150 Q CA 1.996 57.700 55.803 -0.166 0.000 0.843 150 Q CB -0.112 28.578 28.738 -0.080 0.000 0.904 150 Q HN 0.294 nan 8.270 nan 0.000 0.420 151 R N 0.168 120.654 120.500 -0.023 0.000 2.094 151 R HA -0.133 4.210 4.340 0.005 0.000 0.239 151 R C 2.198 178.507 176.300 0.015 0.000 1.137 151 R CA 2.095 58.208 56.100 0.022 0.000 0.943 151 R CB -0.590 29.785 30.300 0.126 0.000 0.850 151 R HN 0.396 nan 8.270 nan 0.000 0.433 152 M N -0.649 118.972 119.600 0.035 0.000 2.229 152 M HA -0.123 4.360 4.480 0.005 0.000 0.264 152 M C 1.483 177.757 176.300 -0.044 0.000 1.063 152 M CA 1.196 56.513 55.300 0.028 0.000 1.114 152 M CB -0.001 32.644 32.600 0.074 0.000 1.387 152 M HN 0.128 nan 8.290 nan 0.000 0.420 153 L N -0.448 120.690 121.223 -0.141 0.000 2.027 153 L HA -0.144 4.199 4.340 0.005 0.000 0.206 153 L C 2.190 178.988 176.870 -0.120 0.000 1.074 153 L CA 1.454 56.181 54.840 -0.188 0.000 0.745 153 L CB -0.746 41.089 42.059 -0.373 0.000 0.898 153 L HN 0.080 nan 8.230 nan 0.000 0.433 154 V N -1.643 118.211 119.914 -0.101 0.000 2.307 154 V HA -0.268 3.855 4.120 0.005 0.000 0.245 154 V C 2.460 178.529 176.094 -0.042 0.000 1.045 154 V CA 1.452 63.709 62.300 -0.070 0.000 1.024 154 V CB -0.408 31.380 31.823 -0.058 0.000 0.651 154 V HN 0.235 nan 8.190 nan 0.000 0.449 155 V N 0.046 119.946 119.914 -0.023 0.000 2.231 155 V HA -0.335 3.788 4.120 0.005 0.000 0.250 155 V C 2.345 178.435 176.094 -0.007 0.000 1.058 155 V CA 2.526 64.824 62.300 -0.003 0.000 1.022 155 V CB -0.593 31.242 31.823 0.020 0.000 0.640 155 V HN 0.463 nan 8.190 nan 0.000 0.445 156 L N -1.087 120.129 121.223 -0.012 0.000 2.127 156 L HA -0.189 4.154 4.340 0.005 0.000 0.211 156 L C 2.273 179.130 176.870 -0.022 0.000 1.089 156 L CA 0.898 55.731 54.840 -0.012 0.000 0.757 156 L CB -0.526 41.520 42.059 -0.021 0.000 0.899 156 L HN 0.320 nan 8.230 nan 0.000 0.434 157 L N -0.342 120.858 121.223 -0.039 0.000 2.551 157 L HA -0.107 4.236 4.340 0.005 0.000 0.228 157 L C 2.292 179.144 176.870 -0.030 0.000 1.153 157 L CA 1.294 56.107 54.840 -0.045 0.000 0.851 157 L CB -0.715 41.302 42.059 -0.070 0.000 0.959 157 L HN 0.274 nan 8.230 nan 0.000 0.451 158 Q N -0.241 119.547 119.800 -0.020 0.000 2.435 158 Q HA 0.205 4.547 4.340 0.005 0.000 0.207 158 Q C 1.317 177.314 176.000 -0.006 0.000 0.956 158 Q CA 0.676 56.471 55.803 -0.013 0.000 0.917 158 Q CB -0.308 28.424 28.738 -0.009 0.000 0.997 158 Q HN 0.360 nan 8.270 nan 0.000 0.497 159 A N 1.797 124.614 122.820 -0.004 0.000 2.745 159 A HA -0.193 4.130 4.320 0.005 0.000 0.296 159 A C -0.085 177.501 177.584 0.004 0.000 1.500 159 A CA 0.696 52.734 52.037 0.002 0.000 0.766 159 A CB -2.099 16.903 19.000 0.004 0.000 1.030 159 A HN 0.376 nan 8.150 nan 0.000 0.489 160 N N 0.183 118.884 118.700 0.002 0.000 2.757 160 N HA 0.158 4.901 4.740 0.005 0.000 0.296 160 N C -0.030 175.480 175.510 -0.000 0.000 1.874 160 N CA -0.303 52.748 53.050 0.001 0.000 0.885 160 N CB 0.626 39.112 38.487 -0.002 0.000 1.242 160 N HN 0.654 nan 8.380 nan 0.000 0.488 161 R N -0.073 120.429 120.500 0.002 0.000 2.577 161 R HA 0.244 4.587 4.340 0.005 0.000 0.269 161 R C -0.158 176.136 176.300 -0.010 0.000 1.084 161 R CA -0.527 55.572 56.100 -0.001 0.000 1.163 161 R CB 0.915 31.218 30.300 0.007 0.000 1.100 161 R HN 0.123 nan 8.270 nan 0.000 0.547 162 D N 2.201 122.587 120.400 -0.024 0.000 2.368 162 D HA 0.107 4.749 4.640 0.005 0.000 0.240 162 D C -1.945 174.347 176.300 -0.013 0.000 1.169 162 D CA -1.082 52.901 54.000 -0.028 0.000 0.906 162 D CB 0.478 41.245 40.800 -0.056 0.000 1.187 162 D HN 0.258 nan 8.370 nan 0.000 0.435 163 P HA 0.113 nan 4.420 nan 0.000 0.277 163 P C -0.706 176.597 177.300 0.005 0.000 1.240 163 P CA -0.440 62.661 63.100 0.001 0.000 0.798 163 P CB 0.850 32.551 31.700 0.001 0.000 0.979 164 D N 1.863 122.268 120.400 0.009 0.000 2.416 164 D HA 0.295 4.937 4.640 0.005 0.000 0.240 164 D C 0.615 176.923 176.300 0.013 0.000 1.250 164 D CA 0.316 54.325 54.000 0.013 0.000 0.967 164 D CB 0.682 41.489 40.800 0.013 0.000 1.059 164 D HN 0.397 nan 8.370 nan 0.000 0.512 165 A N 1.797 124.627 122.820 0.016 0.000 2.144 165 A HA 0.545 4.867 4.320 0.005 0.000 0.191 165 A C 0.996 178.591 177.584 0.019 0.000 1.705 165 A CA 0.007 52.053 52.037 0.014 0.000 1.653 165 A CB -0.363 18.643 19.000 0.010 0.000 1.624 165 A HN 0.376 nan 8.150 nan 0.000 0.691 166 G N 0.666 109.478 108.800 0.021 0.000 2.367 166 G HA2 0.420 4.383 3.960 0.005 0.000 0.282 166 G HA3 0.420 4.383 3.960 0.005 0.000 0.282 166 G C -0.332 174.593 174.900 0.042 0.000 1.140 166 G CA 0.059 45.174 45.100 0.025 0.000 1.088 166 G HN 0.446 nan 8.290 nan 0.000 0.431 167 I N 2.769 123.354 120.570 0.026 0.000 2.357 167 I HA 0.056 4.229 4.170 0.005 0.000 0.300 167 I C 0.043 176.169 176.117 0.015 0.000 1.159 167 I CA -0.843 60.467 61.300 0.017 0.000 1.339 167 I CB 0.433 38.423 38.000 -0.016 0.000 1.458 167 I HN 0.293 nan 8.210 nan 0.000 0.577 168 D N 5.883 126.315 120.400 0.054 0.000 2.435 168 D HA -0.015 4.628 4.640 0.005 0.000 0.230 168 D C 1.116 177.429 176.300 0.022 0.000 1.215 168 D CA 0.216 54.244 54.000 0.047 0.000 0.947 168 D CB 0.512 41.358 40.800 0.076 0.000 1.048 168 D HN 0.649 nan 8.370 nan 0.000 0.512 169 E N 2.581 122.775 120.200 -0.010 0.000 2.160 169 E HA -0.234 4.119 4.350 0.005 0.000 0.195 169 E C 1.690 178.283 176.600 -0.012 0.000 0.991 169 E CA 0.955 57.336 56.400 -0.032 0.000 0.810 169 E CB 0.210 29.893 29.700 -0.028 0.000 0.742 169 E HN 0.590 nan 8.360 nan 0.000 0.466 170 A N 0.731 123.556 122.820 0.008 0.000 1.908 170 A HA -0.234 4.089 4.320 0.005 0.000 0.218 170 A C 2.136 179.742 177.584 0.037 0.000 1.181 170 A CA 1.334 53.382 52.037 0.018 0.000 0.627 170 A CB -0.399 18.613 19.000 0.020 0.000 0.818 170 A HN 0.243 nan 8.150 nan 0.000 0.445 171 Q N -0.529 119.311 119.800 0.067 0.000 2.172 171 Q HA -0.047 4.296 4.340 0.005 0.000 0.200 171 Q C 2.261 178.351 176.000 0.150 0.000 0.964 171 Q CA 1.268 57.152 55.803 0.134 0.000 0.855 171 Q CB -0.201 28.657 28.738 0.200 0.000 0.918 171 Q HN 0.494 nan 8.270 nan 0.000 0.444 172 V N 1.402 121.315 119.914 -0.002 0.000 2.343 172 V HA -0.236 3.886 4.120 0.005 0.000 0.247 172 V C 2.181 178.252 176.094 -0.038 0.000 1.051 172 V CA 1.702 63.896 62.300 -0.176 0.000 1.036 172 V CB -0.367 31.306 31.823 -0.249 0.000 0.654 172 V HN 0.348 nan 8.190 nan 0.000 0.451 173 E N -0.323 119.872 120.200 -0.008 0.000 2.047 173 E HA -0.291 4.062 4.350 0.005 0.000 0.191 173 E C 2.246 178.869 176.600 0.038 0.000 0.987 173 E CA 1.531 57.936 56.400 0.009 0.000 0.799 173 E CB -0.152 29.550 29.700 0.004 0.000 0.752 173 E HN 0.664 nan 8.360 nan 0.000 0.449 174 Q N 0.760 120.590 119.800 0.049 0.000 2.050 174 Q HA -0.191 4.151 4.340 0.005 0.000 0.202 174 Q C 1.507 177.559 176.000 0.087 0.000 0.980 174 Q CA 1.692 57.533 55.803 0.062 0.000 0.840 174 Q CB 0.109 28.881 28.738 0.057 0.000 0.898 174 Q HN 0.121 nan 8.270 nan 0.000 0.424 175 D N 0.009 120.473 120.400 0.107 0.000 2.178 175 D HA -0.092 4.551 4.640 0.005 0.000 0.202 175 D C 1.641 178.029 176.300 0.146 0.000 0.974 175 D CA 1.150 55.225 54.000 0.125 0.000 0.841 175 D CB -0.186 40.722 40.800 0.179 0.000 0.953 175 D HN 0.401 nan 8.370 nan 0.000 0.478 176 A N 0.693 123.597 122.820 0.140 0.000 1.902 176 A HA -0.194 4.129 4.320 0.005 0.000 0.217 176 A C 2.131 179.852 177.584 0.228 0.000 1.181 176 A CA 1.146 53.304 52.037 0.202 0.000 0.623 176 A CB -0.338 18.739 19.000 0.128 0.000 0.818 176 A HN 0.047 nan 8.150 nan 0.000 0.443 177 Q N -0.427 119.468 119.800 0.159 0.000 2.020 177 Q HA -0.142 4.201 4.340 0.005 0.000 0.202 177 Q C 2.513 178.634 176.000 0.203 0.000 0.982 177 Q CA 1.759 57.673 55.803 0.185 0.000 0.838 177 Q CB -0.851 27.958 28.738 0.119 0.000 0.899 177 Q HN 0.616 nan 8.270 nan 0.000 0.423 178 A N 0.670 123.581 122.820 0.152 0.000 1.903 178 A HA -0.207 4.115 4.320 0.005 0.000 0.219 178 A C 2.085 179.762 177.584 0.155 0.000 1.191 178 A CA 1.571 53.687 52.037 0.132 0.000 0.638 178 A CB -0.650 18.422 19.000 0.120 0.000 0.823 178 A HN 0.317 nan 8.150 nan 0.000 0.451 179 L N -2.032 119.329 121.223 0.231 0.000 2.156 179 L HA -0.018 4.325 4.340 0.005 0.000 0.208 179 L C 2.195 179.261 176.870 0.327 0.000 1.095 179 L CA 1.435 56.458 54.840 0.305 0.000 0.770 179 L CB -1.159 41.147 42.059 0.412 0.000 0.914 179 L HN 0.520 nan 8.230 nan 0.000 0.439 180 F N 0.550 120.623 119.950 0.205 0.000 2.075 180 F HA -0.235 4.295 4.527 0.004 0.000 0.297 180 F C 2.508 178.273 175.800 -0.059 0.000 1.113 180 F CA 1.709 59.725 58.000 0.026 0.000 1.218 180 F CB -0.449 38.474 39.000 -0.129 0.000 0.984 180 F HN 0.164 nan 8.300 nan 0.000 0.472 181 Q N 0.015 119.625 119.800 -0.317 0.000 2.124 181 Q HA -0.122 4.221 4.340 0.005 0.000 0.202 181 Q C 2.389 178.182 176.000 -0.346 0.000 0.977 181 Q CA 1.402 56.977 55.803 -0.380 0.000 0.850 181 Q CB -0.512 28.142 28.738 -0.141 0.000 0.901 181 Q HN 0.529 nan 8.270 nan 0.000 0.429 182 A N 0.874 123.519 122.820 -0.292 0.000 1.969 182 A HA -0.068 4.254 4.320 0.005 0.000 0.218 182 A C 2.205 179.142 177.584 -1.078 0.000 1.169 182 A CA 1.456 53.231 52.037 -0.436 0.000 0.635 182 A CB -0.931 17.922 19.000 -0.246 0.000 0.810 182 A HN 0.464 nan 8.150 nan 0.000 0.445 183 G N -0.253 107.859 108.800 -1.146 0.000 2.414 183 G HA2 -0.168 3.795 3.960 0.005 0.000 0.215 183 G HA3 -0.168 3.795 3.960 0.005 0.000 0.215 183 G C 1.334 175.846 174.900 -0.647 0.000 1.188 183 G CA 0.884 45.296 45.100 -1.147 0.000 0.783 183 G HN 0.447 nan 8.290 nan 0.000 0.537 184 E N 0.271 120.176 120.200 -0.492 0.000 2.118 184 E HA -0.082 4.271 4.350 0.005 0.000 0.195 184 E C 2.004 178.440 176.600 -0.274 0.000 0.992 184 E CA 0.511 56.708 56.400 -0.338 0.000 0.804 184 E CB -0.357 29.098 29.700 -0.408 0.000 0.741 184 E HN 0.263 nan 8.360 nan 0.000 0.458 185 L N 1.136 122.174 121.223 -0.308 0.000 2.682 185 L HA 0.065 4.408 4.340 0.005 0.000 0.240 185 L C 0.557 177.320 176.870 -0.178 0.000 1.178 185 L CA 0.333 55.056 54.840 -0.194 0.000 0.970 185 L CB -0.722 41.249 42.059 -0.146 0.000 1.179 185 L HN 0.013 nan 8.230 nan 0.000 0.435 186 K N -0.584 119.653 120.400 -0.271 0.000 3.035 186 K HA -0.268 4.055 4.320 0.005 0.000 0.262 186 K C -0.290 176.312 176.600 0.003 0.000 1.024 186 K CA 0.823 57.010 56.287 -0.166 0.000 0.748 186 K CB -1.668 30.822 32.500 -0.017 0.000 1.247 186 K HN 0.555 nan 8.250 nan 0.000 0.482 187 W N -2.586 118.688 121.300 -0.043 0.000 4.435 187 W HA -0.241 4.422 4.660 0.005 0.000 0.351 187 W C 1.176 177.800 176.519 0.176 0.000 1.319 187 W CA 0.455 57.769 57.345 -0.053 0.000 0.791 187 W CB -1.908 27.429 29.460 -0.205 0.000 2.419 187 W HN 0.464 nan 8.180 nan 0.000 1.406 188 G N -2.168 106.770 108.800 0.230 0.000 3.228 188 G HA2 0.205 4.168 3.960 0.005 0.000 0.245 188 G HA3 0.205 4.168 3.960 0.005 0.000 0.245 188 G C 0.928 175.915 174.900 0.146 0.000 1.051 188 G CA 0.963 46.182 45.100 0.199 0.000 0.809 188 G HN 0.263 nan 8.290 nan 0.000 0.531 189 T N 0.083 114.716 114.554 0.132 0.000 3.252 189 T HA 0.087 4.440 4.350 0.005 0.000 0.233 189 T C 0.371 175.077 174.700 0.010 0.000 0.975 189 T CA 0.368 62.505 62.100 0.061 0.000 1.318 189 T CB 0.082 68.966 68.868 0.027 0.000 1.014 189 T HN 0.059 nan 8.240 nan 0.000 0.418 190 D N 1.501 121.914 120.400 0.021 0.000 2.896 190 D HA 0.272 4.915 4.640 0.005 0.000 0.240 190 D C 0.795 176.862 176.300 -0.389 0.000 1.193 190 D CA -0.029 53.913 54.000 -0.096 0.000 0.983 190 D CB 0.406 41.197 40.800 -0.014 0.000 1.074 190 D HN 0.264 nan 8.370 nan 0.000 0.496 191 E N 0.359 120.146 120.200 -0.688 0.000 2.097 191 E HA -0.267 4.086 4.350 0.005 0.000 0.196 191 E C 1.649 177.575 176.600 -1.124 0.000 1.000 191 E CA 0.903 56.445 56.400 -1.430 0.000 0.804 191 E CB 0.099 28.869 29.700 -1.552 0.000 0.740 191 E HN 0.456 nan 8.360 nan 0.000 0.454 192 E N 0.580 120.405 120.200 -0.625 0.000 2.097 192 E HA -0.280 4.072 4.350 0.005 0.000 0.196 192 E C 1.608 178.078 176.600 -0.216 0.000 1.000 192 E CA 1.475 57.696 56.400 -0.299 0.000 0.804 192 E CB 0.125 29.740 29.700 -0.142 0.000 0.740 192 E HN -0.035 nan 8.360 nan 0.000 0.454 193 K N -0.226 120.054 120.400 -0.199 0.000 2.026 193 K HA -0.131 4.192 4.320 0.005 0.000 0.208 193 K C 1.862 178.478 176.600 0.027 0.000 1.048 193 K CA 1.728 57.981 56.287 -0.057 0.000 0.929 193 K CB -0.519 31.984 32.500 0.005 0.000 0.713 193 K HN 0.344 nan 8.250 nan 0.000 0.439 194 F N -1.178 118.809 119.950 0.062 0.000 2.416 194 F HA 0.210 4.739 4.527 0.004 0.000 0.296 194 F C 1.667 177.572 175.800 0.176 0.000 1.099 194 F CA 0.261 58.320 58.000 0.098 0.000 1.427 194 F CB -0.781 38.397 39.000 0.298 0.000 1.079 194 F HN -0.152 nan 8.300 nan 0.000 0.536 195 I N 0.976 121.642 120.570 0.161 0.000 2.226 195 I HA -0.264 3.909 4.170 0.005 0.000 0.245 195 I C 2.332 178.544 176.117 0.159 0.000 1.100 195 I CA 1.866 63.289 61.300 0.204 0.000 1.374 195 I CB -0.681 37.325 38.000 0.011 0.000 1.057 195 I HN 0.228 nan 8.210 nan 0.000 0.413 196 T N 1.088 115.682 114.554 0.067 0.000 2.708 196 T HA -0.138 4.215 4.350 0.005 0.000 0.266 196 T C 1.885 176.609 174.700 0.039 0.000 1.037 196 T CA 1.436 63.561 62.100 0.041 0.000 1.146 196 T CB -0.308 68.564 68.868 0.006 0.000 0.865 196 T HN 0.222 nan 8.240 nan 0.000 0.435 197 I N 0.221 120.805 120.570 0.023 0.000 2.127 197 I HA -0.161 4.012 4.170 0.005 0.000 0.241 197 I C 2.078 178.179 176.117 -0.026 0.000 1.075 197 I CA 1.525 62.794 61.300 -0.053 0.000 1.334 197 I CB -0.455 37.477 38.000 -0.113 0.000 1.040 197 I HN 0.129 nan 8.210 nan 0.000 0.405 198 F N 0.738 120.773 119.950 0.142 0.000 2.216 198 F HA -0.085 4.444 4.527 0.004 0.000 0.300 198 F C 2.378 178.217 175.800 0.065 0.000 1.085 198 F CA 1.394 59.465 58.000 0.118 0.000 1.326 198 F CB -1.045 38.023 39.000 0.113 0.000 1.027 198 F HN 0.030 nan 8.300 nan 0.000 0.497 199 G N -2.131 106.801 108.800 0.219 0.000 2.656 199 G HA2 -0.021 3.941 3.960 0.005 0.000 0.211 199 G HA3 -0.021 3.941 3.960 0.005 0.000 0.211 199 G C 1.504 176.441 174.900 0.062 0.000 1.137 199 G CA 0.777 45.951 45.100 0.123 0.000 0.802 199 G HN 0.290 nan 8.290 nan 0.000 0.527 200 T N 0.616 115.193 114.554 0.038 0.000 2.990 200 T HA 0.254 4.607 4.350 0.005 0.000 0.249 200 T C 1.126 175.802 174.700 -0.039 0.000 1.039 200 T CA -0.356 61.742 62.100 -0.003 0.000 1.036 200 T CB 0.498 69.359 68.868 -0.012 0.000 0.994 200 T HN -0.041 nan 8.240 nan 0.000 0.489 201 R N 2.931 123.392 120.500 -0.065 0.000 2.637 201 R HA 0.380 4.723 4.340 0.005 0.000 0.269 201 R C 0.795 177.058 176.300 -0.062 0.000 1.089 201 R CA -0.109 55.906 56.100 -0.142 0.000 1.177 201 R CB 0.184 30.329 30.300 -0.258 0.000 1.091 201 R HN 0.398 nan 8.270 nan 0.000 0.540 202 S N -0.714 114.954 115.700 -0.053 0.000 2.584 202 S HA 0.021 4.494 4.470 0.005 0.000 0.270 202 S C 1.569 176.175 174.600 0.009 0.000 1.346 202 S CA -0.819 57.379 58.200 -0.003 0.000 1.018 202 S CB 0.684 63.894 63.200 0.015 0.000 0.899 202 S HN 0.300 nan 8.310 nan 0.000 0.542 203 V N 2.160 122.079 119.914 0.007 0.000 2.343 203 V HA -0.196 3.927 4.120 0.005 0.000 0.247 203 V C 2.928 179.003 176.094 -0.031 0.000 1.051 203 V CA 2.266 64.563 62.300 -0.004 0.000 1.036 203 V CB -1.668 30.163 31.823 0.015 0.000 0.654 203 V HN 1.072 nan 8.190 nan 0.000 0.451 204 S N -0.159 115.536 115.700 -0.008 0.000 2.368 204 S HA -0.320 4.153 4.470 0.005 0.000 0.225 204 S C 1.936 176.515 174.600 -0.035 0.000 1.030 204 S CA 1.842 60.031 58.200 -0.019 0.000 0.999 204 S CB -0.813 62.388 63.200 0.001 0.000 0.844 204 S HN 0.775 nan 8.310 nan 0.000 0.459 205 H N 1.576 120.590 119.070 -0.094 0.000 2.319 205 H HA 0.060 4.619 4.556 0.005 0.000 0.299 205 H C 1.944 177.154 175.328 -0.197 0.000 1.092 205 H CA 2.005 57.988 56.048 -0.108 0.000 1.302 205 H CB -0.343 29.370 29.762 -0.082 0.000 1.373 205 H HN 0.318 nan 8.280 nan 0.000 0.497 206 L N -0.195 120.958 121.223 -0.117 0.000 2.156 206 L HA -0.093 4.250 4.340 0.005 0.000 0.208 206 L C 2.716 179.012 176.870 -0.957 0.000 1.095 206 L CA 0.904 55.456 54.840 -0.480 0.000 0.770 206 L CB -0.260 41.532 42.059 -0.445 0.000 0.914 206 L HN 0.297 nan 8.230 nan 0.000 0.439 207 R N 0.059 120.235 120.500 -0.541 0.000 2.083 207 R HA -0.192 4.151 4.340 0.005 0.000 0.237 207 R C 2.252 178.423 176.300 -0.216 0.000 1.137 207 R CA 1.326 57.224 56.100 -0.336 0.000 0.951 207 R CB -0.200 30.033 30.300 -0.112 0.000 0.851 207 R HN 0.088 nan 8.270 nan 0.000 0.434 208 K N 0.160 120.439 120.400 -0.202 0.000 2.147 208 K HA -0.062 4.261 4.320 0.005 0.000 0.205 208 K C 1.913 178.435 176.600 -0.131 0.000 1.049 208 K CA 0.734 56.933 56.287 -0.147 0.000 0.936 208 K CB -0.274 32.118 32.500 -0.180 0.000 0.722 208 K HN -0.027 nan 8.250 nan 0.000 0.446 209 V N 0.425 120.211 119.914 -0.214 0.000 2.261 209 V HA -0.221 3.902 4.120 0.005 0.000 0.246 209 V C 1.823 178.020 176.094 0.171 0.000 1.047 209 V CA 1.606 63.865 62.300 -0.067 0.000 1.015 209 V CB -0.513 31.255 31.823 -0.091 0.000 0.642 209 V HN 0.133 nan 8.190 nan 0.000 0.446 210 F N 0.606 120.603 119.950 0.078 0.000 2.202 210 F HA -0.142 4.387 4.527 0.004 0.000 0.301 210 F C 2.323 178.209 175.800 0.143 0.000 1.082 210 F CA 0.987 59.047 58.000 0.100 0.000 1.313 210 F CB -1.218 37.814 39.000 0.054 0.000 1.024 210 F HN 0.269 nan 8.300 nan 0.000 0.495 211 D N 0.131 120.686 120.400 0.259 0.000 2.077 211 D HA -0.156 4.487 4.640 0.005 0.000 0.196 211 D C 2.249 178.641 176.300 0.153 0.000 0.986 211 D CA 1.193 55.295 54.000 0.170 0.000 0.829 211 D CB -0.401 40.451 40.800 0.086 0.000 0.983 211 D HN 0.191 nan 8.370 nan 0.000 0.453 212 K N -0.468 120.002 120.400 0.115 0.000 2.147 212 K HA -0.178 4.144 4.320 0.005 0.000 0.205 212 K C 2.153 178.813 176.600 0.101 0.000 1.049 212 K CA 0.606 56.935 56.287 0.070 0.000 0.936 212 K CB -0.165 32.353 32.500 0.030 0.000 0.722 212 K HN 0.105 nan 8.250 nan 0.000 0.446 213 Y N 0.938 121.296 120.300 0.097 0.000 2.128 213 Y HA -0.302 4.251 4.550 0.005 0.000 0.284 213 Y C 2.192 178.156 175.900 0.107 0.000 1.154 213 Y CA 2.184 60.366 58.100 0.136 0.000 1.149 213 Y CB -0.186 38.424 38.460 0.249 0.000 0.976 213 Y HN 0.046 nan 8.280 nan 0.000 0.505 214 M N -0.480 119.329 119.600 0.349 0.000 2.117 214 M HA -0.208 4.275 4.480 0.005 0.000 0.262 214 M C 1.859 178.188 176.300 0.048 0.000 1.065 214 M CA 2.551 58.002 55.300 0.251 0.000 1.114 214 M CB -0.321 32.418 32.600 0.231 0.000 1.361 214 M HN 0.351 nan 8.290 nan 0.000 0.408 215 T N 0.399 114.958 114.554 0.007 0.000 2.833 215 T HA -0.083 4.270 4.350 0.005 0.000 0.269 215 T C 1.715 176.318 174.700 -0.162 0.000 1.054 215 T CA 1.611 63.676 62.100 -0.060 0.000 1.135 215 T CB -0.688 68.154 68.868 -0.043 0.000 0.869 215 T HN 0.449 nan 8.240 nan 0.000 0.466 216 I N 2.067 122.484 120.570 -0.255 0.000 2.252 216 I HA -0.128 4.045 4.170 0.005 0.000 0.245 216 I C 2.617 178.360 176.117 -0.622 0.000 1.102 216 I CA 1.465 62.477 61.300 -0.480 0.000 1.385 216 I CB -0.292 37.331 38.000 -0.628 0.000 1.064 216 I HN 0.353 nan 8.210 nan 0.000 0.414 217 S N -0.814 114.571 115.700 -0.524 0.000 2.511 217 S HA 0.344 4.817 4.470 0.005 0.000 0.214 217 S C 1.615 175.953 174.600 -0.437 0.000 0.997 217 S CA 0.319 58.265 58.200 -0.423 0.000 0.908 217 S CB 0.992 64.109 63.200 -0.139 0.000 0.803 217 S HN 0.558 nan 8.310 nan 0.000 0.504 218 G N 1.523 110.168 108.800 -0.258 0.000 2.336 218 G HA2 -0.234 3.729 3.960 0.005 0.000 0.233 218 G HA3 -0.234 3.729 3.960 0.005 0.000 0.233 218 G C -0.018 174.871 174.900 -0.020 0.000 1.053 218 G CA 0.355 45.336 45.100 -0.199 0.000 0.625 218 G HN 0.810 nan 8.290 nan 0.000 0.511 219 F N -0.121 119.875 119.950 0.077 0.000 2.661 219 F HA 0.900 5.430 4.527 0.005 0.000 0.347 219 F C 0.000 175.941 175.800 0.234 0.000 1.086 219 F CA -3.144 54.935 58.000 0.132 0.000 1.016 219 F CB -0.096 38.979 39.000 0.124 0.000 1.368 219 F HN 0.023 nan 8.300 nan 0.000 0.505 220 Q N 1.506 121.532 119.800 0.375 0.000 2.304 220 Q HA 0.229 4.572 4.340 0.005 0.000 0.260 220 Q C 1.458 177.475 176.000 0.028 0.000 0.965 220 Q CA -0.011 55.898 55.803 0.177 0.000 0.898 220 Q CB 2.053 30.823 28.738 0.055 0.000 1.196 220 Q HN 0.958 nan 8.270 nan 0.000 0.402 221 I N 2.686 123.154 120.570 -0.171 0.000 2.236 221 I HA -0.347 3.826 4.170 0.005 0.000 0.249 221 I C 1.821 177.750 176.117 -0.314 0.000 1.102 221 I CA 1.579 62.589 61.300 -0.483 0.000 1.365 221 I CB 0.241 37.739 38.000 -0.837 0.000 1.051 221 I HN 0.634 nan 8.210 nan 0.000 0.420 222 E N 0.273 120.291 120.200 -0.303 0.000 2.265 222 E HA -0.273 4.080 4.350 0.005 0.000 0.196 222 E C 1.713 178.192 176.600 -0.201 0.000 0.996 222 E CA 1.020 57.260 56.400 -0.266 0.000 0.832 222 E CB -0.425 29.143 29.700 -0.219 0.000 0.756 222 E HN 0.563 nan 8.360 nan 0.000 0.491 223 E N 0.911 120.985 120.200 -0.210 0.000 2.077 223 E HA -0.104 4.249 4.350 0.005 0.000 0.193 223 E C 2.004 178.459 176.600 -0.241 0.000 0.989 223 E CA 2.162 58.413 56.400 -0.248 0.000 0.800 223 E CB -0.340 29.114 29.700 -0.409 0.000 0.746 223 E HN 0.420 nan 8.360 nan 0.000 0.452 224 T N -0.032 114.399 114.554 -0.206 0.000 2.896 224 T HA 0.025 4.378 4.350 0.005 0.000 0.263 224 T C 1.845 176.663 174.700 0.197 0.000 1.050 224 T CA 0.818 62.917 62.100 -0.002 0.000 1.140 224 T CB -0.144 68.814 68.868 0.149 0.000 0.877 224 T HN 0.126 nan 8.240 nan 0.000 0.457 225 I N 1.018 121.645 120.570 0.095 0.000 3.291 225 I HA 0.046 4.219 4.170 0.005 0.000 0.279 225 I C 0.633 176.668 176.117 -0.137 0.000 1.294 225 I CA 0.422 61.627 61.300 -0.159 0.000 1.428 225 I CB -0.315 37.308 38.000 -0.630 0.000 1.070 225 I HN 0.097 nan 8.210 nan 0.000 0.478 226 D N 3.695 124.034 120.400 -0.103 0.000 2.344 226 D HA 0.122 4.765 4.640 0.005 0.000 0.253 226 D C -0.066 176.193 176.300 -0.067 0.000 1.255 226 D CA 0.232 54.170 54.000 -0.102 0.000 0.894 226 D CB 0.604 41.346 40.800 -0.098 0.000 1.067 226 D HN -0.005 nan 8.370 nan 0.000 0.492 227 R N 2.900 123.350 120.500 -0.082 0.000 2.625 227 R HA 0.069 4.412 4.340 0.005 0.000 0.286 227 R C -0.633 175.607 176.300 -0.100 0.000 1.406 227 R CA -0.379 55.679 56.100 -0.069 0.000 1.052 227 R CB 0.613 30.883 30.300 -0.050 0.000 1.203 227 R HN 0.454 nan 8.270 nan 0.000 0.502 228 E N 2.380 122.512 120.200 -0.113 0.000 1.852 228 E HA 0.144 4.496 4.350 0.005 0.000 0.276 228 E C -0.809 175.708 176.600 -0.137 0.000 1.163 228 E CA 0.313 56.623 56.400 -0.150 0.000 1.117 228 E CB 0.265 29.839 29.700 -0.210 0.000 1.124 228 E HN 0.557 nan 8.360 nan 0.000 0.458 229 T N 0.561 115.049 114.554 -0.111 0.000 2.819 229 T HA -0.056 4.297 4.350 0.005 0.000 0.290 229 T C -1.482 173.170 174.700 -0.080 0.000 1.804 229 T CA -0.123 61.922 62.100 -0.091 0.000 1.004 229 T CB -0.086 68.738 68.868 -0.074 0.000 2.059 229 T HN 0.306 nan 8.240 nan 0.000 0.530 230 S N 0.412 116.069 115.700 -0.072 0.000 3.688 230 S HA 0.298 4.771 4.470 0.005 0.000 0.729 230 S C 0.521 175.080 174.600 -0.069 0.000 0.940 230 S CA 1.838 60.000 58.200 -0.063 0.000 1.261 230 S CB -1.380 61.795 63.200 -0.042 0.000 1.528 230 S HN 2.524 nan 8.310 nan 0.000 0.497 231 G N 3.163 111.913 108.800 -0.083 0.000 3.436 231 G HA2 -0.169 3.794 3.960 0.005 0.000 0.685 231 G HA3 -0.169 3.794 3.960 0.005 0.000 0.685 231 G C 0.283 175.087 174.900 -0.160 0.000 1.039 231 G CA 0.077 45.123 45.100 -0.090 0.000 0.879 231 G HN 0.719 nan 8.290 nan 0.000 0.478 232 N N 0.260 118.803 118.700 -0.261 0.000 2.060 232 N HA -0.210 4.532 4.740 0.005 0.000 0.195 232 N C 2.510 177.789 175.510 -0.385 0.000 1.028 232 N CA 1.676 54.405 53.050 -0.535 0.000 0.861 232 N CB -0.048 37.824 38.487 -1.025 0.000 1.029 232 N HN 0.585 nan 8.380 nan 0.000 0.428 233 L N 1.525 122.667 121.223 -0.135 0.000 2.093 233 L HA -0.101 4.242 4.340 0.005 0.000 0.208 233 L C 1.746 178.585 176.870 -0.050 0.000 1.085 233 L CA 1.711 56.590 54.840 0.066 0.000 0.755 233 L CB -0.341 41.825 42.059 0.178 0.000 0.904 233 L HN 0.073 nan 8.230 nan 0.000 0.435 234 E N -0.605 119.536 120.200 -0.098 0.000 2.077 234 E HA -0.244 4.109 4.350 0.005 0.000 0.193 234 E C 2.247 178.713 176.600 -0.223 0.000 0.989 234 E CA 1.483 57.769 56.400 -0.190 0.000 0.800 234 E CB -0.213 29.405 29.700 -0.135 0.000 0.746 234 E HN 0.578 nan 8.360 nan 0.000 0.452 235 Q N -0.237 119.462 119.800 -0.169 0.000 2.181 235 Q HA -0.173 4.170 4.340 0.005 0.000 0.205 235 Q C 2.080 178.000 176.000 -0.132 0.000 0.980 235 Q CA 0.946 56.661 55.803 -0.147 0.000 0.862 235 Q CB -0.074 28.588 28.738 -0.128 0.000 0.905 235 Q HN 0.200 nan 8.270 nan 0.000 0.429 236 L N -0.138 121.025 121.223 -0.099 0.000 2.044 236 L HA -0.125 4.218 4.340 0.005 0.000 0.205 236 L C 1.822 178.550 176.870 -0.237 0.000 1.075 236 L CA 1.379 56.178 54.840 -0.067 0.000 0.747 236 L CB -0.488 41.636 42.059 0.108 0.000 0.903 236 L HN 0.159 nan 8.230 nan 0.000 0.435 237 L N -0.908 120.103 121.223 -0.353 0.000 2.079 237 L HA -0.218 4.124 4.340 0.005 0.000 0.210 237 L C 2.385 178.856 176.870 -0.665 0.000 1.081 237 L CA 1.503 55.938 54.840 -0.674 0.000 0.752 237 L CB -1.083 40.450 42.059 -0.877 0.000 0.896 237 L HN 0.297 nan 8.230 nan 0.000 0.433 238 L N -0.911 120.022 121.223 -0.483 0.000 2.056 238 L HA -0.086 4.256 4.340 0.005 0.000 0.207 238 L C 2.519 179.190 176.870 -0.333 0.000 1.078 238 L CA 1.925 56.535 54.840 -0.384 0.000 0.749 238 L CB -1.014 40.881 42.059 -0.273 0.000 0.901 238 L HN 0.228 nan 8.230 nan 0.000 0.433 239 A N -1.424 121.201 122.820 -0.324 0.000 1.902 239 A HA -0.150 4.172 4.320 0.005 0.000 0.217 239 A C 2.286 179.525 177.584 -0.575 0.000 1.181 239 A CA 1.975 53.680 52.037 -0.554 0.000 0.623 239 A CB -0.958 17.815 19.000 -0.379 0.000 0.818 239 A HN 0.263 nan 8.150 nan 0.000 0.443 240 V N -0.488 119.193 119.914 -0.387 0.000 2.307 240 V HA -0.212 3.911 4.120 0.005 0.000 0.245 240 V C 2.583 178.564 176.094 -0.189 0.000 1.045 240 V CA 1.894 64.036 62.300 -0.264 0.000 1.024 240 V CB -0.773 30.912 31.823 -0.230 0.000 0.651 240 V HN 0.364 nan 8.190 nan 0.000 0.449 241 V N -0.056 119.683 119.914 -0.293 0.000 2.287 241 V HA -0.320 3.803 4.120 0.005 0.000 0.248 241 V C 2.417 178.413 176.094 -0.163 0.000 1.053 241 V CA 2.251 64.385 62.300 -0.277 0.000 1.027 241 V CB -0.739 30.740 31.823 -0.572 0.000 0.646 241 V HN 0.542 nan 8.190 nan 0.000 0.447 242 K N -0.258 120.021 120.400 -0.201 0.000 2.148 242 K HA -0.083 4.239 4.320 0.005 0.000 0.204 242 K C 2.335 178.915 176.600 -0.033 0.000 1.050 242 K CA 1.497 57.736 56.287 -0.081 0.000 0.942 242 K CB -0.217 32.285 32.500 0.004 0.000 0.724 242 K HN 0.355 nan 8.250 nan 0.000 0.446 243 S N 0.777 116.382 115.700 -0.158 0.000 2.414 243 S HA 0.014 4.487 4.470 0.005 0.000 0.227 243 S C 1.780 176.400 174.600 0.034 0.000 1.022 243 S CA 0.477 58.638 58.200 -0.065 0.000 0.958 243 S CB 0.000 63.092 63.200 -0.180 0.000 0.797 243 S HN 0.139 nan 8.310 nan 0.000 0.493 244 I N 2.287 122.905 120.570 0.080 0.000 2.226 244 I HA -0.133 4.040 4.170 0.005 0.000 0.245 244 I C 2.333 178.544 176.117 0.157 0.000 1.100 244 I CA 1.493 62.885 61.300 0.154 0.000 1.374 244 I CB -1.046 37.146 38.000 0.321 0.000 1.057 244 I HN 0.282 nan 8.210 nan 0.000 0.413 245 R N -0.097 120.512 120.500 0.182 0.000 2.073 245 R HA 0.015 4.358 4.340 0.005 0.000 0.229 245 R C 0.670 177.033 176.300 0.105 0.000 1.120 245 R CA 0.934 57.125 56.100 0.151 0.000 0.967 245 R CB -0.082 30.300 30.300 0.137 0.000 0.862 245 R HN 0.205 nan 8.270 nan 0.000 0.436 246 S N -1.242 114.521 115.700 0.104 0.000 2.561 246 S HA 0.216 4.689 4.470 0.005 0.000 0.292 246 S C 0.359 175.043 174.600 0.141 0.000 1.107 246 S CA -0.687 57.577 58.200 0.106 0.000 0.969 246 S CB 0.673 63.929 63.200 0.094 0.000 1.150 246 S HN 0.134 nan 8.310 nan 0.000 0.451 247 I N 4.564 125.216 120.570 0.137 0.000 2.252 247 I HA 0.011 4.184 4.170 0.005 0.000 0.245 247 I C -1.027 175.206 176.117 0.193 0.000 1.102 247 I CA 0.599 62.010 61.300 0.184 0.000 1.385 247 I CB -0.806 37.280 38.000 0.143 0.000 1.064 247 I HN 0.459 nan 8.210 nan 0.000 0.414 248 P HA -0.155 nan 4.420 nan 0.000 0.218 248 P C 1.424 178.809 177.300 0.141 0.000 1.148 248 P CA 1.611 64.793 63.100 0.136 0.000 0.822 248 P CB 0.025 31.797 31.700 0.120 0.000 0.784 249 A N -1.424 121.479 122.820 0.139 0.000 1.929 249 A HA -0.209 4.114 4.320 0.005 0.000 0.216 249 A C 2.245 179.928 177.584 0.166 0.000 1.176 249 A CA 1.314 53.425 52.037 0.125 0.000 0.628 249 A CB -1.785 17.269 19.000 0.090 0.000 0.816 249 A HN 0.186 nan 8.150 nan 0.000 0.444 250 Y N -0.071 120.282 120.300 0.089 0.000 2.220 250 Y HA -0.065 4.487 4.550 0.004 0.000 0.291 250 Y C 1.776 177.752 175.900 0.127 0.000 1.129 250 Y CA 1.235 59.390 58.100 0.092 0.000 1.161 250 Y CB -0.287 38.208 38.460 0.059 0.000 0.997 250 Y HN 0.158 nan 8.280 nan 0.000 0.522 251 L N 0.578 121.752 121.223 -0.082 0.000 2.141 251 L HA -0.070 4.273 4.340 0.005 0.000 0.209 251 L C 2.622 179.497 176.870 0.008 0.000 1.094 251 L CA 1.747 56.513 54.840 -0.123 0.000 0.763 251 L CB -1.772 40.313 42.059 0.042 0.000 0.908 251 L HN 0.410 nan 8.230 nan 0.000 0.437 252 A N -1.228 121.672 122.820 0.134 0.000 1.969 252 A HA -0.205 4.118 4.320 0.005 0.000 0.218 252 A C 2.346 180.125 177.584 0.325 0.000 1.169 252 A CA 1.473 53.701 52.037 0.318 0.000 0.635 252 A CB -0.395 18.815 19.000 0.350 0.000 0.810 252 A HN 0.474 nan 8.150 nan 0.000 0.445 253 E N -0.401 119.942 120.200 0.239 0.000 2.107 253 E HA -0.160 4.193 4.350 0.005 0.000 0.191 253 E C 2.143 178.894 176.600 0.252 0.000 0.982 253 E CA 1.599 58.179 56.400 0.301 0.000 0.809 253 E CB -0.129 29.775 29.700 0.341 0.000 0.756 253 E HN 0.709 nan 8.360 nan 0.000 0.459 254 T N -0.433 114.145 114.554 0.041 0.000 2.867 254 T HA -0.130 4.223 4.350 0.005 0.000 0.268 254 T C 1.917 176.661 174.700 0.073 0.000 1.057 254 T CA 0.643 62.757 62.100 0.022 0.000 1.136 254 T CB -0.164 68.598 68.868 -0.178 0.000 0.874 254 T HN 0.058 nan 8.240 nan 0.000 0.466 255 L N 0.222 121.501 121.223 0.093 0.000 1.994 255 L HA 0.074 4.416 4.340 0.005 0.000 0.208 255 L C 2.342 179.298 176.870 0.144 0.000 1.071 255 L CA 1.746 56.660 54.840 0.122 0.000 0.745 255 L CB -1.414 40.757 42.059 0.186 0.000 0.892 255 L HN 0.437 nan 8.230 nan 0.000 0.431 256 Y N -0.945 119.362 120.300 0.012 0.000 2.097 256 Y HA -0.344 4.208 4.550 0.004 0.000 0.282 256 Y C 2.319 177.950 175.900 -0.448 0.000 1.152 256 Y CA 1.987 59.853 58.100 -0.390 0.000 1.136 256 Y CB -0.705 36.934 38.460 -1.368 0.000 0.975 256 Y HN 0.262 nan 8.280 nan 0.000 0.498 257 Y N -0.247 119.935 120.300 -0.198 0.000 2.574 257 Y HA 0.007 4.560 4.550 0.004 0.000 0.294 257 Y C 2.416 178.216 175.900 -0.166 0.000 1.142 257 Y CA 0.643 58.612 58.100 -0.219 0.000 1.314 257 Y CB -0.794 37.627 38.460 -0.064 0.000 0.991 257 Y HN 0.276 nan 8.280 nan 0.000 0.555 258 A N -0.732 122.073 122.820 -0.024 0.000 2.066 258 A HA -0.077 4.246 4.320 0.005 0.000 0.218 258 A C 2.016 179.554 177.584 -0.076 0.000 1.157 258 A CA 1.303 53.325 52.037 -0.026 0.000 0.670 258 A CB -0.354 18.643 19.000 -0.005 0.000 0.804 258 A HN 0.454 nan 8.150 nan 0.000 0.453 259 M N -1.536 117.963 119.600 -0.168 0.000 2.538 259 M HA 0.155 4.638 4.480 0.005 0.000 0.259 259 M C 0.160 176.318 176.300 -0.236 0.000 1.217 259 M CA 0.012 55.209 55.300 -0.172 0.000 1.131 259 M CB 0.288 32.797 32.600 -0.151 0.000 1.382 259 M HN -0.083 nan 8.290 nan 0.000 0.520 260 K N 2.323 122.474 120.400 -0.416 0.000 2.469 260 K HA 0.256 4.578 4.320 0.005 0.000 0.274 260 K C 0.657 177.148 176.600 -0.182 0.000 0.983 260 K CA 1.113 57.165 56.287 -0.393 0.000 0.974 260 K CB -0.072 32.059 32.500 -0.614 0.000 0.913 260 K HN 0.421 nan 8.250 nan 0.000 0.493 261 G N 0.984 109.710 108.800 -0.122 0.000 2.741 261 G HA2 -0.184 3.779 3.960 0.005 0.000 0.222 261 G HA3 -0.184 3.779 3.960 0.005 0.000 0.222 261 G C -0.551 174.319 174.900 -0.050 0.000 1.364 261 G CA -0.293 44.770 45.100 -0.062 0.000 0.866 261 G HN 0.799 nan 8.290 nan 0.000 0.555 262 A N 0.038 122.840 122.820 -0.030 0.000 2.450 262 A HA 0.815 5.138 4.320 0.005 0.000 0.255 262 A C 1.732 179.305 177.584 -0.019 0.000 1.096 262 A CA 1.951 53.976 52.037 -0.021 0.000 0.778 262 A CB -0.131 18.861 19.000 -0.013 0.000 1.031 262 A HN 2.941 nan 8.150 nan 0.000 0.494 263 G N 1.325 110.116 108.800 -0.015 0.000 2.782 263 G HA2 0.196 4.159 3.960 0.005 0.000 0.228 263 G HA3 0.196 4.159 3.960 0.005 0.000 0.228 263 G C -0.284 174.608 174.900 -0.012 0.000 1.372 263 G CA -0.202 44.893 45.100 -0.008 0.000 0.862 263 G HN 1.732 nan 8.290 nan 0.000 0.547 264 T N 0.010 114.566 114.554 0.004 0.000 2.956 264 T HA 0.482 4.835 4.350 0.005 0.000 0.312 264 T C -1.151 173.566 174.700 0.029 0.000 1.151 264 T CA -0.321 61.785 62.100 0.010 0.000 1.024 264 T CB 2.027 70.917 68.868 0.036 0.000 1.140 264 T HN 0.752 nan 8.240 nan 0.000 0.473 265 D N 1.834 122.251 120.400 0.028 0.000 2.517 265 D HA 0.135 4.777 4.640 0.005 0.000 0.220 265 D C 0.582 176.933 176.300 0.084 0.000 1.158 265 D CA -0.253 53.777 54.000 0.050 0.000 0.992 265 D CB 0.321 41.140 40.800 0.030 0.000 1.058 265 D HN 0.379 nan 8.370 nan 0.000 0.516 266 D N 0.899 121.366 120.400 0.111 0.000 2.178 266 D HA -0.200 4.443 4.640 0.005 0.000 0.202 266 D C 1.477 177.897 176.300 0.201 0.000 0.974 266 D CA 0.743 54.844 54.000 0.168 0.000 0.841 266 D CB 0.171 41.047 40.800 0.127 0.000 0.953 266 D HN 0.558 nan 8.370 nan 0.000 0.478 267 H N 1.191 120.298 119.070 0.062 0.000 2.353 267 H HA -0.066 4.493 4.556 0.004 0.000 0.300 267 H C 1.721 177.095 175.328 0.077 0.000 1.090 267 H CA 1.881 57.968 56.048 0.065 0.000 1.327 267 H CB -0.300 29.487 29.762 0.042 0.000 1.383 267 H HN -0.053 nan 8.280 nan 0.000 0.508 268 T N 1.055 115.624 114.554 0.024 0.000 2.857 268 T HA -0.070 4.283 4.350 0.005 0.000 0.266 268 T C 2.142 176.862 174.700 0.033 0.000 1.048 268 T CA 0.930 63.003 62.100 -0.046 0.000 1.139 268 T CB -0.362 68.475 68.868 -0.052 0.000 0.874 268 T HN 0.208 nan 8.240 nan 0.000 0.455 269 L N 1.068 122.330 121.223 0.064 0.000 2.017 269 L HA 0.036 4.378 4.340 0.005 0.000 0.208 269 L C 2.095 179.014 176.870 0.083 0.000 1.073 269 L CA 1.628 56.501 54.840 0.055 0.000 0.745 269 L CB -0.517 41.581 42.059 0.064 0.000 0.894 269 L HN 0.247 nan 8.230 nan 0.000 0.432 270 I N -0.957 119.706 120.570 0.154 0.000 2.202 270 I HA -0.258 3.914 4.170 0.005 0.000 0.242 270 I C 2.737 178.963 176.117 0.181 0.000 1.091 270 I CA 1.258 62.663 61.300 0.174 0.000 1.368 270 I CB -0.336 37.805 38.000 0.234 0.000 1.058 270 I HN 0.283 nan 8.210 nan 0.000 0.410 271 R N 0.717 121.351 120.500 0.223 0.000 2.083 271 R HA -0.171 4.172 4.340 0.005 0.000 0.237 271 R C 2.249 178.671 176.300 0.203 0.000 1.137 271 R CA 1.836 58.103 56.100 0.279 0.000 0.951 271 R CB -0.177 30.214 30.300 0.151 0.000 0.851 271 R HN 0.160 nan 8.270 nan 0.000 0.434 272 V N 0.718 120.696 119.914 0.107 0.000 2.453 272 V HA -0.225 3.898 4.120 0.005 0.000 0.247 272 V C 2.448 178.574 176.094 0.053 0.000 1.048 272 V CA 1.322 63.668 62.300 0.077 0.000 1.049 272 V CB -0.296 31.551 31.823 0.041 0.000 0.672 272 V HN 0.347 nan 8.190 nan 0.000 0.457 273 M N -0.464 119.155 119.600 0.032 0.000 2.086 273 M HA -0.124 4.359 4.480 0.005 0.000 0.261 273 M C 2.249 178.539 176.300 -0.016 0.000 1.067 273 M CA 1.725 57.024 55.300 -0.003 0.000 1.116 273 M CB -1.011 31.574 32.600 -0.025 0.000 1.348 273 M HN 0.262 nan 8.290 nan 0.000 0.407 274 V N 0.514 120.410 119.914 -0.030 0.000 2.283 274 V HA -0.209 3.914 4.120 0.005 0.000 0.243 274 V C 2.559 178.556 176.094 -0.162 0.000 1.039 274 V CA 2.009 64.225 62.300 -0.139 0.000 1.016 274 V CB -1.017 30.659 31.823 -0.244 0.000 0.650 274 V HN 0.593 nan 8.190 nan 0.000 0.449 275 S N 0.534 116.194 115.700 -0.066 0.000 2.419 275 S HA -0.165 4.308 4.470 0.005 0.000 0.233 275 S C 1.740 176.364 174.600 0.040 0.000 1.016 275 S CA 0.972 59.190 58.200 0.030 0.000 0.974 275 S CB -0.251 63.108 63.200 0.266 0.000 0.786 275 S HN 0.503 nan 8.310 nan 0.000 0.492 276 R N 1.286 121.809 120.500 0.038 0.000 2.397 276 R HA 0.319 4.662 4.340 0.005 0.000 0.241 276 R C 2.091 178.410 176.300 0.032 0.000 0.914 276 R CA 0.727 56.856 56.100 0.048 0.000 1.071 276 R CB -1.003 29.337 30.300 0.067 0.000 1.116 276 R HN 0.692 nan 8.270 nan 0.000 0.524 277 S N 0.832 116.534 115.700 0.003 0.000 2.402 277 S HA -0.145 4.328 4.470 0.005 0.000 0.233 277 S C 1.085 175.694 174.600 0.015 0.000 1.030 277 S CA 1.162 59.364 58.200 0.003 0.000 1.003 277 S CB -0.052 63.131 63.200 -0.028 0.000 0.813 277 S HN 0.373 nan 8.310 nan 0.000 0.477 278 E N -0.326 119.878 120.200 0.006 0.000 2.685 278 E HA 0.467 4.820 4.350 0.005 0.000 0.208 278 E C 0.431 177.042 176.600 0.018 0.000 0.996 278 E CA -0.087 56.318 56.400 0.007 0.000 1.054 278 E CB 0.428 30.121 29.700 -0.011 0.000 1.075 278 E HN 0.563 nan 8.360 nan 0.000 0.460 279 I N 0.153 120.744 120.570 0.036 0.000 3.669 279 I HA 0.035 4.208 4.170 0.005 0.000 0.255 279 I C 0.375 176.528 176.117 0.059 0.000 1.144 279 I CA 0.184 61.510 61.300 0.044 0.000 1.447 279 I CB 0.709 38.740 38.000 0.053 0.000 1.622 279 I HN -0.003 nan 8.210 nan 0.000 0.435 280 D N -0.018 120.429 120.400 0.078 0.000 2.615 280 D HA 0.096 4.739 4.640 0.005 0.000 0.274 280 D C 1.363 177.740 176.300 0.129 0.000 1.512 280 D CA -0.167 53.897 54.000 0.105 0.000 0.803 280 D CB -0.615 40.246 40.800 0.102 0.000 1.182 280 D HN 0.126 nan 8.370 nan 0.000 0.473 281 L N -0.252 121.040 121.223 0.114 0.000 2.189 281 L HA -0.127 4.216 4.340 0.005 0.000 0.214 281 L C 1.805 178.753 176.870 0.130 0.000 1.097 281 L CA 1.179 56.079 54.840 0.101 0.000 0.764 281 L CB -0.300 41.800 42.059 0.069 0.000 0.900 281 L HN 0.067 nan 8.230 nan 0.000 0.436 282 F N 0.870 120.838 119.950 0.029 0.000 2.102 282 F HA -0.252 4.278 4.527 0.004 0.000 0.298 282 F C 2.343 178.170 175.800 0.045 0.000 1.105 282 F CA 1.911 59.930 58.000 0.032 0.000 1.239 282 F CB -0.221 38.794 39.000 0.025 0.000 0.991 282 F HN 0.180 nan 8.300 nan 0.000 0.474 283 N N 0.401 119.273 118.700 0.287 0.000 2.188 283 N HA -0.156 4.587 4.740 0.005 0.000 0.184 283 N C 2.034 177.619 175.510 0.125 0.000 1.018 283 N CA 1.561 54.730 53.050 0.198 0.000 0.858 283 N CB -0.202 38.388 38.487 0.171 0.000 0.989 283 N HN 0.328 nan 8.380 nan 0.000 0.426 284 I N 1.410 122.053 120.570 0.122 0.000 2.286 284 I HA -0.228 3.945 4.170 0.005 0.000 0.248 284 I C 2.390 178.585 176.117 0.131 0.000 1.115 284 I CA 1.086 62.464 61.300 0.130 0.000 1.392 284 I CB -0.110 37.959 38.000 0.114 0.000 1.065 284 I HN 0.067 nan 8.210 nan 0.000 0.418 285 R N 0.685 121.208 120.500 0.038 0.000 2.075 285 R HA -0.134 4.208 4.340 0.005 0.000 0.232 285 R C 2.310 178.623 176.300 0.021 0.000 1.126 285 R CA 1.233 57.322 56.100 -0.017 0.000 0.963 285 R CB -0.162 30.030 30.300 -0.180 0.000 0.858 285 R HN 0.293 nan 8.270 nan 0.000 0.435 286 K N 0.217 120.602 120.400 -0.025 0.000 2.025 286 K HA -0.179 4.144 4.320 0.005 0.000 0.207 286 K C 2.024 178.654 176.600 0.050 0.000 1.049 286 K CA 1.358 57.643 56.287 -0.003 0.000 0.933 286 K CB -0.010 32.499 32.500 0.014 0.000 0.714 286 K HN 0.015 nan 8.250 nan 0.000 0.438 287 E N 0.315 120.563 120.200 0.079 0.000 2.153 287 E HA -0.159 4.194 4.350 0.005 0.000 0.194 287 E C 1.563 178.203 176.600 0.066 0.000 0.988 287 E CA 0.935 57.371 56.400 0.059 0.000 0.811 287 E CB -0.136 29.614 29.700 0.083 0.000 0.746 287 E HN 0.196 nan 8.360 nan 0.000 0.466 288 F N 0.708 120.689 119.950 0.051 0.000 2.075 288 F HA -0.121 4.408 4.527 0.004 0.000 0.297 288 F C 2.476 178.338 175.800 0.104 0.000 1.113 288 F CA 1.832 59.926 58.000 0.158 0.000 1.218 288 F CB -0.108 38.970 39.000 0.130 0.000 0.984 288 F HN -0.093 nan 8.300 nan 0.000 0.472 289 R N 0.599 121.263 120.500 0.275 0.000 2.070 289 R HA -0.206 4.137 4.340 0.005 0.000 0.233 289 R C 2.464 178.771 176.300 0.010 0.000 1.137 289 R CA 1.921 58.117 56.100 0.159 0.000 0.945 289 R CB -0.438 29.923 30.300 0.102 0.000 0.845 289 R HN 0.249 nan 8.270 nan 0.000 0.430 290 K N -0.077 120.303 120.400 -0.034 0.000 2.103 290 K HA -0.158 4.164 4.320 0.005 0.000 0.207 290 K C 1.295 177.768 176.600 -0.212 0.000 1.048 290 K CA 2.094 58.326 56.287 -0.093 0.000 0.930 290 K CB -0.022 32.438 32.500 -0.066 0.000 0.716 290 K HN 0.184 nan 8.250 nan 0.000 0.444 291 N N -1.210 117.263 118.700 -0.378 0.000 2.415 291 N HA 0.037 4.780 4.740 0.005 0.000 0.176 291 N C 0.225 175.098 175.510 -1.061 0.000 1.042 291 N CA 0.643 53.251 53.050 -0.736 0.000 0.902 291 N CB 0.339 38.188 38.487 -1.064 0.000 0.986 291 N HN 0.103 nan 8.380 nan 0.000 0.447 292 F N -0.758 118.964 119.950 -0.380 0.000 2.746 292 F HA 0.483 5.013 4.527 0.004 0.000 0.320 292 F C 0.948 176.617 175.800 -0.218 0.000 1.097 292 F CA -0.431 57.289 58.000 -0.465 0.000 1.195 292 F CB 0.074 38.549 39.000 -0.875 0.000 1.056 292 F HN -0.169 nan 8.300 nan 0.000 0.562 293 A N 0.620 123.426 122.820 -0.023 0.000 2.799 293 A HA -0.199 4.124 4.320 0.005 0.000 0.287 293 A C 0.377 178.015 177.584 0.091 0.000 1.484 293 A CA 1.510 53.562 52.037 0.025 0.000 0.813 293 A CB -2.364 16.639 19.000 0.006 0.000 1.009 293 A HN 0.276 nan 8.150 nan 0.000 0.545 294 T N -0.135 114.520 114.554 0.168 0.000 2.894 294 T HA 0.623 4.976 4.350 0.005 0.000 0.309 294 T C 0.011 174.899 174.700 0.313 0.000 1.208 294 T CA 0.045 62.274 62.100 0.216 0.000 1.016 294 T CB 1.802 70.823 68.868 0.255 0.000 1.192 294 T HN 1.306 nan 8.240 nan 0.000 0.491 295 S N 1.248 117.078 115.700 0.217 0.000 2.632 295 S HA 0.428 4.901 4.470 0.005 0.000 0.271 295 S C 1.260 175.897 174.600 0.063 0.000 1.260 295 S CA -0.814 57.491 58.200 0.176 0.000 1.010 295 S CB 0.752 64.004 63.200 0.087 0.000 0.965 295 S HN 0.564 nan 8.310 nan 0.000 0.534 296 L N 1.220 122.297 121.223 -0.243 0.000 2.042 296 L HA -0.039 4.304 4.340 0.005 0.000 0.210 296 L C 2.056 178.746 176.870 -0.299 0.000 1.076 296 L CA 1.850 56.259 54.840 -0.718 0.000 0.749 296 L CB -1.475 40.152 42.059 -0.720 0.000 0.893 296 L HN 0.895 nan 8.230 nan 0.000 0.432 297 Y N 0.408 120.575 120.300 -0.221 0.000 2.053 297 Y HA -0.379 4.174 4.550 0.005 0.000 0.277 297 Y C 2.841 178.676 175.900 -0.109 0.000 1.159 297 Y CA 2.689 60.702 58.100 -0.145 0.000 1.125 297 Y CB -0.536 37.864 38.460 -0.099 0.000 0.969 297 Y HN 0.469 nan 8.280 nan 0.000 0.492 298 S N -0.293 115.488 115.700 0.134 0.000 2.368 298 S HA -0.301 4.172 4.470 0.005 0.000 0.225 298 S C 2.111 176.707 174.600 -0.007 0.000 1.030 298 S CA 1.575 59.828 58.200 0.088 0.000 0.999 298 S CB -0.771 62.499 63.200 0.117 0.000 0.844 298 S HN 0.615 nan 8.310 nan 0.000 0.459 299 M N 1.196 120.787 119.600 -0.015 0.000 2.099 299 M HA 0.056 4.539 4.480 0.005 0.000 0.262 299 M C 2.070 178.301 176.300 -0.115 0.000 1.067 299 M CA 1.451 56.734 55.300 -0.029 0.000 1.124 299 M CB -0.342 32.288 32.600 0.051 0.000 1.353 299 M HN 0.273 nan 8.290 nan 0.000 0.410 300 I N 0.054 120.504 120.570 -0.201 0.000 2.151 300 I HA -0.388 3.785 4.170 0.005 0.000 0.243 300 I C 2.449 178.423 176.117 -0.238 0.000 1.080 300 I CA 1.612 62.765 61.300 -0.244 0.000 1.339 300 I CB -0.567 37.236 38.000 -0.329 0.000 1.039 300 I HN 0.366 nan 8.210 nan 0.000 0.409 301 K N 0.888 121.122 120.400 -0.277 0.000 2.097 301 K HA -0.164 4.159 4.320 0.005 0.000 0.206 301 K C 2.022 178.550 176.600 -0.120 0.000 1.049 301 K CA 1.599 57.750 56.287 -0.226 0.000 0.933 301 K CB -0.267 32.088 32.500 -0.243 0.000 0.717 301 K HN 0.415 nan 8.250 nan 0.000 0.442 302 G N -0.055 108.693 108.800 -0.087 0.000 2.430 302 G HA2 -0.183 3.779 3.960 0.005 0.000 0.216 302 G HA3 -0.183 3.779 3.960 0.005 0.000 0.216 302 G C 0.859 175.727 174.900 -0.053 0.000 1.146 302 G CA 0.663 45.732 45.100 -0.052 0.000 0.793 302 G HN 0.305 nan 8.290 nan 0.000 0.537 303 D N -0.772 119.587 120.400 -0.069 0.000 2.339 303 D HA 0.207 4.850 4.640 0.005 0.000 0.217 303 D C 0.499 176.783 176.300 -0.027 0.000 1.050 303 D CA 0.384 54.353 54.000 -0.051 0.000 0.856 303 D CB 0.518 41.280 40.800 -0.064 0.000 0.922 303 D HN 0.124 nan 8.370 nan 0.000 0.518 304 T N -1.153 113.371 114.554 -0.049 0.000 2.901 304 T HA 0.608 4.961 4.350 0.005 0.000 0.293 304 T C -0.716 173.980 174.700 -0.006 0.000 1.084 304 T CA -0.810 61.283 62.100 -0.011 0.000 1.008 304 T CB 1.888 70.666 68.868 -0.150 0.000 1.170 304 T HN -0.041 nan 8.240 nan 0.000 0.509 305 S N -0.242 115.497 115.700 0.065 0.000 2.667 305 S HA 0.923 5.395 4.470 0.005 0.000 0.292 305 S C 0.434 175.066 174.600 0.053 0.000 1.126 305 S CA -0.206 58.014 58.200 0.034 0.000 0.881 305 S CB 1.374 64.593 63.200 0.031 0.000 1.132 305 S HN 1.638 nan 8.310 nan 0.000 0.492 306 G N 1.435 110.234 108.800 -0.002 0.000 2.601 306 G HA2 -0.250 3.713 3.960 0.005 0.000 0.261 306 G HA3 -0.250 3.713 3.960 0.005 0.000 0.261 306 G C 0.073 174.936 174.900 -0.061 0.000 1.289 306 G CA 0.573 45.653 45.100 -0.032 0.000 0.920 306 G HN 0.759 nan 8.290 nan 0.000 0.571 307 D N -1.150 119.148 120.400 -0.169 0.000 2.158 307 D HA -0.119 4.524 4.640 0.005 0.000 0.197 307 D C 1.911 178.165 176.300 -0.077 0.000 0.995 307 D CA 2.138 55.930 54.000 -0.347 0.000 0.846 307 D CB -0.254 39.963 40.800 -0.972 0.000 0.941 307 D HN 0.474 nan 8.370 nan 0.000 0.456 308 Y N 2.305 122.599 120.300 -0.010 0.000 2.165 308 Y HA -0.272 4.281 4.550 0.004 0.000 0.286 308 Y C 2.192 178.126 175.900 0.057 0.000 1.155 308 Y CA 2.173 60.380 58.100 0.178 0.000 1.164 308 Y CB -0.184 38.357 38.460 0.135 0.000 0.978 308 Y HN 0.019 nan 8.280 nan 0.000 0.513 309 K N 0.078 120.410 120.400 -0.114 0.000 2.155 309 K HA -0.107 4.215 4.320 0.005 0.000 0.203 309 K C 1.906 178.401 176.600 -0.176 0.000 1.052 309 K CA 1.457 57.596 56.287 -0.247 0.000 0.948 309 K CB -0.293 32.097 32.500 -0.183 0.000 0.728 309 K HN 0.214 nan 8.250 nan 0.000 0.448 310 K N 0.871 121.216 120.400 -0.092 0.000 2.032 310 K HA -0.102 4.221 4.320 0.005 0.000 0.209 310 K C 2.417 179.002 176.600 -0.025 0.000 1.048 310 K CA 1.517 57.770 56.287 -0.057 0.000 0.927 310 K CB -0.322 32.152 32.500 -0.043 0.000 0.712 310 K HN 0.305 nan 8.250 nan 0.000 0.441 311 A N 1.503 124.345 122.820 0.036 0.000 1.902 311 A HA -0.119 4.203 4.320 0.005 0.000 0.217 311 A C 2.175 179.744 177.584 -0.024 0.000 1.181 311 A CA 1.205 53.287 52.037 0.074 0.000 0.623 311 A CB -0.649 18.487 19.000 0.227 0.000 0.818 311 A HN 0.156 nan 8.150 nan 0.000 0.443 312 L N -0.589 120.560 121.223 -0.123 0.000 2.046 312 L HA -0.174 4.169 4.340 0.005 0.000 0.208 312 L C 2.520 179.292 176.870 -0.164 0.000 1.077 312 L CA 1.035 55.762 54.840 -0.187 0.000 0.747 312 L CB -0.409 41.442 42.059 -0.346 0.000 0.896 312 L HN 0.388 nan 8.230 nan 0.000 0.432 313 L N -0.797 120.314 121.223 -0.187 0.000 2.141 313 L HA -0.205 4.138 4.340 0.005 0.000 0.209 313 L C 2.406 179.287 176.870 0.019 0.000 1.094 313 L CA 0.954 55.686 54.840 -0.181 0.000 0.763 313 L CB -0.346 41.544 42.059 -0.281 0.000 0.908 313 L HN 0.300 nan 8.230 nan 0.000 0.437 314 L N -0.583 120.647 121.223 0.012 0.000 2.141 314 L HA -0.174 4.169 4.340 0.005 0.000 0.209 314 L C 2.125 179.012 176.870 0.028 0.000 1.094 314 L CA 0.903 55.767 54.840 0.040 0.000 0.763 314 L CB -0.225 41.852 42.059 0.031 0.000 0.908 314 L HN 0.291 nan 8.230 nan 0.000 0.437 315 L N -0.895 120.327 121.223 -0.002 0.000 2.627 315 L HA -0.003 4.340 4.340 0.005 0.000 0.233 315 L C 1.024 177.893 176.870 -0.001 0.000 1.144 315 L CA -0.391 54.445 54.840 -0.006 0.000 0.892 315 L CB 0.130 42.170 42.059 -0.031 0.000 1.039 315 L HN 0.376 nan 8.230 nan 0.000 0.442 316 C N 0.000 119.308 119.300 0.014 0.000 2.653 316 C HA 0.000 4.463 4.460 0.005 0.000 0.325 316 C CA 0.000 59.028 59.018 0.016 0.000 1.963 316 C CB 0.000 27.737 27.740 -0.006 0.000 2.134 316 C HN 0.000 nan 8.230 nan 0.000 0.568