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 2j6x_1_E DATA FIRST_RESID 8 DATA SEQUENCE YNAPSEIKYI DVVNTYDLEE EASKVVPHGG FNYIAGASGD EWTKRANDRA DATA SEQUENCE WKHKLLYPRL AQDVEAPDTS TEILGHKIKA PFIMAPIAAH GLAHTTKEAG DATA SEQUENCE TARAVSEFGT IMSISAYSGA TFEEISEGLN GGPRWFQIYM AKDDQQNRDI DATA SEQUENCE LDEAKSDGAT AIILTADSTV SGNRDRDVKN KFVYPFGMPI VQRYLRGTAE DATA SEQUENCE GMSLNNIYGA SKQKISPRDI EEIAAHSGLP VFVKGIQHPE DADMAIKAGA DATA SEQUENCE SGIWVSNHGA RQLYEAPGSF DTLPAIAERV NKRVPIVFDS GVRRGEHVAK DATA SEQUENCE ALASGADVVA LGRPVLFGLA LGGWQGAYSV LDYFQKDLTR VMQLTGSQNV DATA SEQUENCE EDLKGLDLFD NPYGYEY 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.934 175.900 0.057 0.000 1.272 8 Y CA 0.000 58.085 58.100 -0.024 0.000 1.940 8 Y CB 0.000 38.375 38.460 -0.142 0.000 1.050 9 N N 5.003 123.494 118.700 -0.348 0.000 3.298 9 N HA 0.396 5.136 4.740 -0.000 0.000 0.292 9 N C -0.082 175.288 175.510 -0.232 0.000 1.271 9 N CA 0.178 53.108 53.050 -0.200 0.000 1.184 9 N CB 0.935 39.331 38.487 -0.151 0.000 1.452 9 N HN 0.655 nan 8.380 nan 0.000 0.534 10 A N 2.209 125.014 122.820 -0.025 0.000 2.483 10 A HA 0.269 4.589 4.320 -0.000 0.000 0.238 10 A C -1.725 175.850 177.584 -0.016 0.000 1.070 10 A CA -0.780 51.327 52.037 0.116 0.000 0.770 10 A CB -0.151 19.064 19.000 0.358 0.000 1.008 10 A HN 0.249 nan 8.150 nan 0.000 0.497 11 P HA 0.062 nan 4.420 nan 0.000 0.268 11 P C 0.421 177.502 177.300 -0.366 0.000 1.208 11 P CA 0.405 63.457 63.100 -0.080 0.000 0.777 11 P CB 0.936 32.667 31.700 0.053 0.000 0.875 12 S N -1.153 114.388 115.700 -0.264 0.000 2.589 12 S HA 0.082 4.552 4.470 -0.000 0.000 0.235 12 S C 0.523 175.119 174.600 -0.007 0.000 1.051 12 S CA -0.281 57.726 58.200 -0.322 0.000 0.978 12 S CB -0.182 62.939 63.200 -0.131 0.000 0.929 12 S HN 0.400 nan 8.310 nan 0.000 0.523 13 E N 1.524 121.785 120.200 0.100 0.000 2.465 13 E HA 0.166 4.516 4.350 -0.000 0.000 0.260 13 E C -0.895 175.824 176.600 0.198 0.000 0.980 13 E CA 0.341 56.820 56.400 0.132 0.000 0.927 13 E CB 0.428 30.173 29.700 0.073 0.000 0.934 13 E HN 0.496 nan 8.360 nan 0.000 0.459 14 I N 5.235 125.844 120.570 0.066 0.000 2.339 14 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 14 I C -0.138 175.869 176.117 -0.182 0.000 0.994 14 I CA -0.373 60.872 61.300 -0.092 0.000 1.191 14 I CB 0.951 38.905 38.000 -0.076 0.000 1.343 14 I HN 0.391 nan 8.210 nan 0.000 0.458 15 K N 4.347 124.575 120.400 -0.287 0.000 2.597 15 K HA 0.476 4.796 4.320 -0.000 0.000 0.282 15 K C -1.694 174.681 176.600 -0.374 0.000 0.975 15 K CA -1.030 55.094 56.287 -0.271 0.000 0.867 15 K CB 1.167 33.610 32.500 -0.095 0.000 1.465 15 K HN 0.140 nan 8.250 nan 0.000 0.417 16 Y N 1.360 121.564 120.300 -0.159 0.000 2.326 16 Y HA 0.356 4.906 4.550 -0.000 0.000 0.333 16 Y C 0.731 176.591 175.900 -0.066 0.000 1.240 16 Y CA -0.308 57.722 58.100 -0.116 0.000 1.365 16 Y CB 0.762 39.171 38.460 -0.085 0.000 1.289 16 Y HN 0.533 nan 8.280 nan 0.000 0.548 17 I N -1.386 119.252 120.570 0.114 0.000 2.846 17 I HA 0.556 4.726 4.170 -0.000 0.000 0.307 17 I C -1.077 175.069 176.117 0.048 0.000 1.053 17 I CA -1.277 60.053 61.300 0.049 0.000 1.050 17 I CB 2.077 40.080 38.000 0.005 0.000 1.239 17 I HN 0.277 nan 8.210 nan 0.000 0.439 18 D N 3.320 123.730 120.400 0.016 0.000 2.312 18 D HA 0.328 4.968 4.640 -0.000 0.000 0.252 18 D C -0.764 175.514 176.300 -0.038 0.000 1.150 18 D CA 0.148 54.149 54.000 0.002 0.000 0.870 18 D CB 2.176 42.975 40.800 -0.003 0.000 1.153 18 D HN 0.409 nan 8.370 nan 0.000 0.457 19 V N 4.675 124.557 119.914 -0.053 0.000 2.349 19 V HA 0.135 4.255 4.120 -0.000 0.000 0.284 19 V C 0.592 176.595 176.094 -0.153 0.000 1.014 19 V CA -0.423 61.770 62.300 -0.178 0.000 0.826 19 V CB 1.293 32.930 31.823 -0.310 0.000 1.009 19 V HN 0.387 nan 8.190 nan 0.000 0.431 20 V N 5.677 125.506 119.914 -0.142 0.000 2.500 20 V HA 0.168 4.288 4.120 -0.000 0.000 0.243 20 V C 0.737 176.789 176.094 -0.070 0.000 1.039 20 V CA 1.640 63.911 62.300 -0.048 0.000 1.053 20 V CB -0.574 31.229 31.823 -0.034 0.000 0.695 20 V HN 1.022 nan 8.190 nan 0.000 0.463 21 N N -1.999 116.553 118.700 -0.247 0.000 2.610 21 N HA 0.210 4.950 4.740 -0.000 0.000 0.264 21 N C 0.281 175.496 175.510 -0.491 0.000 1.348 21 N CA 0.080 52.934 53.050 -0.326 0.000 0.819 21 N CB 1.236 39.725 38.487 0.004 0.000 1.521 21 N HN -0.026 nan 8.380 nan 0.000 0.497 22 T N -3.877 110.333 114.554 -0.573 0.000 3.088 22 T HA 0.012 4.362 4.350 -0.000 0.000 0.259 22 T C 0.709 175.265 174.700 -0.240 0.000 1.122 22 T CA 0.703 62.530 62.100 -0.456 0.000 1.095 22 T CB -0.629 67.961 68.868 -0.462 0.000 0.930 22 T HN 0.486 nan 8.240 nan 0.000 0.508 23 Y N 2.199 122.452 120.300 -0.079 0.000 2.220 23 Y HA 0.040 4.590 4.550 -0.000 0.000 0.291 23 Y C 2.268 178.143 175.900 -0.043 0.000 1.129 23 Y CA 0.999 59.092 58.100 -0.012 0.000 1.161 23 Y CB -0.467 37.993 38.460 0.000 0.000 0.997 23 Y HN 0.199 nan 8.280 nan 0.000 0.522 24 D N 0.040 120.486 120.400 0.076 0.000 2.265 24 D HA -0.152 4.488 4.640 -0.000 0.000 0.208 24 D C 1.995 178.257 176.300 -0.064 0.000 0.977 24 D CA 1.043 55.039 54.000 -0.006 0.000 0.871 24 D CB -0.320 40.460 40.800 -0.033 0.000 0.925 24 D HN 0.342 nan 8.370 nan 0.000 0.485 25 L N 0.314 121.491 121.223 -0.077 0.000 2.217 25 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 25 L C 2.377 179.066 176.870 -0.303 0.000 1.107 25 L CA 0.728 55.508 54.840 -0.100 0.000 0.783 25 L CB -0.300 41.767 42.059 0.014 0.000 0.919 25 L HN 0.015 nan 8.230 nan 0.000 0.442 26 E N 0.693 120.620 120.200 -0.456 0.000 2.058 26 E HA -0.291 4.058 4.350 -0.000 0.000 0.194 26 E C 2.119 178.507 176.600 -0.353 0.000 0.997 26 E CA 1.463 57.357 56.400 -0.842 0.000 0.801 26 E CB 0.054 29.499 29.700 -0.424 0.000 0.746 26 E HN 0.416 nan 8.360 nan 0.000 0.450 27 E N -0.026 120.053 120.200 -0.201 0.000 2.216 27 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 27 E C 1.740 178.219 176.600 -0.202 0.000 0.988 27 E CA 0.577 56.868 56.400 -0.182 0.000 0.834 27 E CB 0.150 29.788 29.700 -0.104 0.000 0.772 27 E HN 0.342 nan 8.360 nan 0.000 0.479 28 E N 0.125 120.225 120.200 -0.167 0.000 2.072 28 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 28 E C 1.976 178.498 176.600 -0.130 0.000 0.985 28 E CA 0.915 57.239 56.400 -0.126 0.000 0.801 28 E CB -0.039 29.609 29.700 -0.085 0.000 0.750 28 E HN 0.259 nan 8.360 nan 0.000 0.452 29 A N 1.336 124.072 122.820 -0.140 0.000 1.969 29 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 29 A C 2.279 179.747 177.584 -0.193 0.000 1.169 29 A CA 1.601 53.618 52.037 -0.033 0.000 0.635 29 A CB -0.587 18.498 19.000 0.142 0.000 0.810 29 A HN 0.319 nan 8.150 nan 0.000 0.445 30 S N 0.028 115.359 115.700 -0.616 0.000 2.419 30 S HA -0.169 4.301 4.470 -0.000 0.000 0.235 30 S C 1.596 175.874 174.600 -0.537 0.000 1.019 30 S CA 1.442 58.915 58.200 -1.213 0.000 0.982 30 S CB -0.265 62.174 63.200 -1.269 0.000 0.789 30 S HN 0.491 nan 8.310 nan 0.000 0.490 31 K N 1.098 121.317 120.400 -0.301 0.000 2.418 31 K HA 0.173 4.493 4.320 -0.000 0.000 0.195 31 K C 2.017 178.554 176.600 -0.105 0.000 1.035 31 K CA 1.098 57.282 56.287 -0.170 0.000 1.003 31 K CB 0.005 32.431 32.500 -0.125 0.000 0.793 31 K HN 0.653 nan 8.250 nan 0.000 0.494 32 V N -3.071 116.795 119.914 -0.081 0.000 3.484 32 V HA 0.185 4.305 4.120 -0.000 0.000 0.252 32 V C 0.854 176.953 176.094 0.009 0.000 1.282 32 V CA -0.366 61.921 62.300 -0.022 0.000 1.104 32 V CB 0.272 32.103 31.823 0.012 0.000 0.868 32 V HN -0.214 nan 8.190 nan 0.000 0.457 33 V N 3.327 123.269 119.914 0.047 0.000 2.530 33 V HA 0.363 4.483 4.120 -0.000 0.000 0.282 33 V C -2.031 174.109 176.094 0.077 0.000 1.048 33 V CA -1.421 60.961 62.300 0.137 0.000 0.997 33 V CB 0.434 32.462 31.823 0.341 0.000 0.987 33 V HN 0.348 nan 8.190 nan 0.000 0.477 34 P HA -0.106 nan 4.420 nan 0.000 0.263 34 P C 1.010 178.413 177.300 0.173 0.000 1.168 34 P CA 0.497 63.594 63.100 -0.003 0.000 0.759 34 P CB 0.273 31.792 31.700 -0.303 0.000 0.782 35 H N 3.090 122.216 119.070 0.093 0.000 2.289 35 H HA -0.174 4.382 4.556 -0.000 0.000 0.296 35 H C 1.955 177.409 175.328 0.209 0.000 1.091 35 H CA 2.610 58.741 56.048 0.139 0.000 1.274 35 H CB -0.558 29.257 29.762 0.089 0.000 1.364 35 H HN 0.556 nan 8.280 nan 0.000 0.490 36 G N -0.758 108.201 108.800 0.265 0.000 2.402 36 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 36 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 36 G C 1.940 176.756 174.900 -0.140 0.000 1.162 36 G CA 0.719 45.944 45.100 0.209 0.000 0.777 36 G HN 0.549 nan 8.290 nan 0.000 0.539 37 G N 0.087 108.973 108.800 0.144 0.000 2.430 37 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.216 37 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.216 37 G C 1.550 176.528 174.900 0.132 0.000 1.146 37 G CA 0.709 45.862 45.100 0.088 0.000 0.793 37 G HN 0.351 nan 8.290 nan 0.000 0.537 38 F N 2.224 122.216 119.950 0.070 0.000 2.075 38 F HA -0.052 4.475 4.527 -0.000 0.000 0.297 38 F C 2.289 178.089 175.800 0.001 0.000 1.113 38 F CA 1.897 59.934 58.000 0.063 0.000 1.218 38 F CB -0.305 38.706 39.000 0.019 0.000 0.984 38 F HN 0.141 nan 8.300 nan 0.000 0.472 39 N N -1.292 117.345 118.700 -0.106 0.000 2.309 39 N HA -0.201 4.539 4.740 -0.000 0.000 0.182 39 N C 1.634 177.002 175.510 -0.235 0.000 1.018 39 N CA 1.087 54.010 53.050 -0.210 0.000 0.876 39 N CB -0.536 37.859 38.487 -0.153 0.000 0.972 39 N HN 0.457 nan 8.380 nan 0.000 0.434 40 Y N 1.157 121.215 120.300 -0.404 0.000 2.207 40 Y HA -0.159 4.391 4.550 -0.000 0.000 0.287 40 Y C 1.648 177.401 175.900 -0.245 0.000 1.156 40 Y CA 1.457 59.313 58.100 -0.407 0.000 1.182 40 Y CB -0.073 37.924 38.460 -0.771 0.000 0.979 40 Y HN 0.037 nan 8.280 nan 0.000 0.521 41 I N -0.442 120.021 120.570 -0.178 0.000 2.235 41 I HA -0.171 3.999 4.170 -0.000 0.000 0.241 41 I C 2.620 178.565 176.117 -0.287 0.000 1.085 41 I CA 1.054 62.225 61.300 -0.214 0.000 1.378 41 I CB -0.731 37.205 38.000 -0.107 0.000 1.076 41 I HN 0.221 nan 8.210 nan 0.000 0.415 42 A N 0.865 123.455 122.820 -0.384 0.000 2.015 42 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 42 A C 1.614 179.102 177.584 -0.159 0.000 1.163 42 A CA 1.158 53.043 52.037 -0.254 0.000 0.646 42 A CB -1.228 17.445 19.000 -0.546 0.000 0.806 42 A HN 0.411 nan 8.150 nan 0.000 0.448 43 G N -1.912 106.769 108.800 -0.199 0.000 2.599 43 G HA2 0.566 4.526 3.960 -0.000 0.000 0.264 43 G HA3 0.566 4.526 3.960 -0.000 0.000 0.264 43 G C -0.188 174.646 174.900 -0.111 0.000 1.200 43 G CA 0.281 45.304 45.100 -0.127 0.000 0.896 43 G HN 1.080 nan 8.290 nan 0.000 0.536 44 A N -0.652 122.131 122.820 -0.061 0.000 2.529 44 A HA 0.784 5.104 4.320 -0.000 0.000 0.296 44 A C 0.047 177.621 177.584 -0.017 0.000 1.205 44 A CA -0.481 51.536 52.037 -0.033 0.000 0.671 44 A CB 0.595 19.604 19.000 0.016 0.000 1.301 44 A HN 0.931 nan 8.150 nan 0.000 0.450 45 S N 0.066 115.778 115.700 0.020 0.000 2.572 45 S HA 0.481 4.951 4.470 -0.000 0.000 0.279 45 S C 1.185 175.746 174.600 -0.065 0.000 1.341 45 S CA 0.735 58.937 58.200 0.004 0.000 1.043 45 S CB 0.523 63.771 63.200 0.080 0.000 0.887 45 S HN 2.379 nan 8.310 nan 0.000 0.516 46 G N 3.038 111.662 108.800 -0.293 0.000 2.634 46 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.309 46 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.309 46 G C 0.193 174.922 174.900 -0.286 0.000 1.265 46 G CA 0.640 45.381 45.100 -0.599 0.000 0.998 46 G HN 0.875 nan 8.290 nan 0.000 0.551 47 D N 1.157 121.420 120.400 -0.228 0.000 2.325 47 D HA 0.209 4.849 4.640 -0.000 0.000 0.225 47 D C 0.887 177.282 176.300 0.159 0.000 1.096 47 D CA 0.863 54.877 54.000 0.023 0.000 0.844 47 D CB -0.315 40.526 40.800 0.069 0.000 0.925 47 D HN 0.939 nan 8.370 nan 0.000 0.513 48 E N -2.182 118.147 120.200 0.216 0.000 3.181 48 E HA -0.252 4.098 4.350 -0.000 0.000 0.293 48 E C 0.125 176.877 176.600 0.254 0.000 0.936 48 E CA 0.526 57.054 56.400 0.213 0.000 0.975 48 E CB -2.219 27.541 29.700 0.100 0.000 1.496 48 E HN 0.549 nan 8.360 nan 0.000 0.429 49 W N 0.916 122.361 121.300 0.241 0.000 2.374 49 W HA -0.131 4.529 4.660 -0.000 0.000 0.288 49 W C 2.206 178.745 176.519 0.033 0.000 1.218 49 W CA 2.047 59.465 57.345 0.123 0.000 1.245 49 W CB 0.042 29.575 29.460 0.121 0.000 1.126 49 W HN 0.041 nan 8.180 nan 0.000 0.545 50 T N -0.004 114.674 114.554 0.208 0.000 2.985 50 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 50 T C 1.694 176.355 174.700 -0.064 0.000 1.076 50 T CA 1.375 63.487 62.100 0.020 0.000 1.135 50 T CB -0.168 68.760 68.868 0.099 0.000 0.890 50 T HN 0.143 nan 8.240 nan 0.000 0.480 51 K N 1.315 121.715 120.400 0.001 0.000 2.025 51 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 51 K C 2.474 179.025 176.600 -0.082 0.000 1.049 51 K CA 1.029 57.306 56.287 -0.015 0.000 0.933 51 K CB -0.045 32.471 32.500 0.027 0.000 0.714 51 K HN 0.084 nan 8.250 nan 0.000 0.438 52 R N 0.025 120.432 120.500 -0.155 0.000 2.105 52 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 52 R C 2.078 178.158 176.300 -0.365 0.000 1.135 52 R CA 1.396 57.344 56.100 -0.252 0.000 0.967 52 R CB -0.266 29.847 30.300 -0.311 0.000 0.861 52 R HN 0.312 nan 8.270 nan 0.000 0.442 53 A N 0.973 123.482 122.820 -0.518 0.000 1.930 53 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 53 A C 1.724 179.134 177.584 -0.290 0.000 1.175 53 A CA 1.474 53.198 52.037 -0.522 0.000 0.627 53 A CB -0.515 18.079 19.000 -0.676 0.000 0.815 53 A HN 0.366 nan 8.150 nan 0.000 0.443 54 N N 0.111 118.693 118.700 -0.197 0.000 2.149 54 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 54 N C 1.354 176.774 175.510 -0.150 0.000 1.019 54 N CA 1.812 54.782 53.050 -0.133 0.000 0.857 54 N CB -0.365 38.102 38.487 -0.033 0.000 0.997 54 N HN 0.677 nan 8.380 nan 0.000 0.426 55 D N -0.221 120.144 120.400 -0.058 0.000 2.240 55 D HA 0.105 4.744 4.640 -0.000 0.000 0.206 55 D C 1.616 177.945 176.300 0.049 0.000 0.963 55 D CA 0.519 54.586 54.000 0.112 0.000 0.863 55 D CB 0.297 41.190 40.800 0.154 0.000 0.973 55 D HN 0.082 nan 8.370 nan 0.000 0.501 56 R N -0.234 120.186 120.500 -0.132 0.000 2.276 56 R HA 0.250 4.590 4.340 -0.000 0.000 0.196 56 R C 1.933 178.072 176.300 -0.269 0.000 0.961 56 R CA 0.582 56.624 56.100 -0.097 0.000 1.024 56 R CB 0.201 30.384 30.300 -0.196 0.000 0.940 56 R HN 0.094 nan 8.270 nan 0.000 0.480 57 A N 0.366 122.900 122.820 -0.477 0.000 1.969 57 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 57 A C 1.411 178.758 177.584 -0.394 0.000 1.169 57 A CA 0.656 52.222 52.037 -0.785 0.000 0.635 57 A CB -0.654 18.090 19.000 -0.427 0.000 0.810 57 A HN 0.427 nan 8.150 nan 0.000 0.445 58 W N -0.116 121.103 121.300 -0.135 0.000 2.392 58 W HA -0.075 4.585 4.660 -0.000 0.000 0.279 58 W C 1.767 178.295 176.519 0.015 0.000 1.225 58 W CA 1.097 58.334 57.345 -0.180 0.000 1.233 58 W CB 0.041 29.236 29.460 -0.442 0.000 1.122 58 W HN 0.091 nan 8.180 nan 0.000 0.561 59 K N -0.589 119.943 120.400 0.219 0.000 2.525 59 K HA -0.018 4.302 4.320 -0.000 0.000 0.192 59 K C 1.046 177.863 176.600 0.363 0.000 1.029 59 K CA 0.784 57.228 56.287 0.263 0.000 1.029 59 K CB -0.437 32.226 32.500 0.272 0.000 0.814 59 K HN 0.399 nan 8.250 nan 0.000 0.503 60 H N -0.715 118.521 119.070 0.277 0.000 2.512 60 H HA 0.133 4.689 4.556 -0.000 0.000 0.279 60 H C -0.130 175.325 175.328 0.212 0.000 0.999 60 H CA 0.257 56.427 56.048 0.204 0.000 1.283 60 H CB 0.570 30.398 29.762 0.111 0.000 1.421 60 H HN -0.212 nan 8.280 nan 0.000 0.554 61 K N 1.584 122.238 120.400 0.422 0.000 2.502 61 K HA 0.374 4.694 4.320 -0.000 0.000 0.254 61 K C -1.115 175.686 176.600 0.334 0.000 0.947 61 K CA -0.197 56.308 56.287 0.363 0.000 0.834 61 K CB 2.522 35.286 32.500 0.441 0.000 1.112 61 K HN 0.075 nan 8.250 nan 0.000 0.427 62 L N 3.382 124.772 121.223 0.278 0.000 2.334 62 L HA 0.526 4.866 4.340 -0.000 0.000 0.276 62 L C 0.145 177.051 176.870 0.060 0.000 1.014 62 L CA -1.217 53.727 54.840 0.173 0.000 0.815 62 L CB 1.227 43.379 42.059 0.155 0.000 1.268 62 L HN 0.308 nan 8.230 nan 0.000 0.428 63 L N 1.884 123.125 121.223 0.030 0.000 2.397 63 L HA 0.213 4.553 4.340 -0.000 0.000 0.271 63 L C -0.848 175.994 176.870 -0.047 0.000 1.148 63 L CA -0.118 54.743 54.840 0.035 0.000 0.825 63 L CB 0.207 42.294 42.059 0.048 0.000 1.117 63 L HN 0.367 nan 8.230 nan 0.000 0.456 64 Y N 2.858 123.202 120.300 0.074 0.000 2.320 64 Y HA 0.288 4.838 4.550 -0.000 0.000 0.334 64 Y C -1.751 174.161 175.900 0.019 0.000 1.055 64 Y CA -2.244 55.883 58.100 0.044 0.000 1.143 64 Y CB 0.674 39.176 38.460 0.070 0.000 1.193 64 Y HN 0.376 nan 8.280 nan 0.000 0.477 65 P HA 0.255 nan 4.420 nan 0.000 0.276 65 P C -0.822 176.538 177.300 0.100 0.000 1.230 65 P CA -0.292 62.863 63.100 0.091 0.000 0.776 65 P CB 1.041 32.768 31.700 0.044 0.000 0.888 66 R N 1.973 122.511 120.500 0.064 0.000 2.686 66 R HA 0.647 4.987 4.340 -0.000 0.000 0.286 66 R C -0.836 175.477 176.300 0.022 0.000 0.969 66 R CA -1.061 55.063 56.100 0.040 0.000 0.898 66 R CB 1.547 31.867 30.300 0.033 0.000 1.183 66 R HN 0.344 nan 8.270 nan 0.000 0.456 67 L N 0.916 122.146 121.223 0.013 0.000 2.354 67 L HA 0.478 4.818 4.340 -0.000 0.000 0.269 67 L C 0.199 177.071 176.870 0.004 0.000 1.005 67 L CA -0.061 54.784 54.840 0.008 0.000 0.819 67 L CB 1.713 43.777 42.059 0.007 0.000 1.311 67 L HN 0.923 nan 8.230 nan 0.000 0.423 68 A N 2.261 125.082 122.820 0.002 0.000 2.610 68 A HA -0.184 4.136 4.320 -0.000 0.000 0.299 68 A C 0.928 178.512 177.584 0.001 0.000 1.487 68 A CA 0.710 52.747 52.037 0.001 0.000 0.743 68 A CB -1.331 17.669 19.000 0.000 0.000 1.070 68 A HN 0.685 nan 8.150 nan 0.000 0.439 69 Q N -0.187 119.614 119.800 0.002 0.000 2.282 69 Q HA 0.110 4.450 4.340 -0.000 0.000 0.206 69 Q C 0.358 176.359 176.000 0.002 0.000 0.878 69 Q CA 0.704 56.508 55.803 0.003 0.000 0.944 69 Q CB 0.299 29.041 28.738 0.006 0.000 1.100 69 Q HN 0.875 nan 8.270 nan 0.000 0.509 70 D N 0.040 120.441 120.400 0.001 0.000 2.718 70 D HA -0.137 4.503 4.640 -0.000 0.000 0.242 70 D C -1.383 174.917 176.300 0.001 0.000 1.123 70 D CA 0.278 54.279 54.000 0.001 0.000 0.690 70 D CB -0.995 39.806 40.800 0.001 0.000 1.059 70 D HN -0.039 nan 8.370 nan 0.000 0.429 71 V N 1.173 121.087 119.914 0.001 0.000 2.487 71 V HA 0.616 4.736 4.120 -0.000 0.000 0.298 71 V C 0.264 176.358 176.094 -0.001 0.000 1.028 71 V CA -0.548 61.753 62.300 0.001 0.000 0.860 71 V CB 2.111 33.935 31.823 0.002 0.000 0.991 71 V HN 0.199 nan 8.190 nan 0.000 0.427 72 E N 2.734 122.932 120.200 -0.002 0.000 2.356 72 E HA 0.679 5.029 4.350 -0.000 0.000 0.275 72 E C -0.235 176.362 176.600 -0.004 0.000 0.904 72 E CA -0.414 55.984 56.400 -0.004 0.000 0.757 72 E CB 2.047 31.745 29.700 -0.004 0.000 1.232 72 E HN 1.162 nan 8.360 nan 0.000 0.442 73 A N 3.142 125.959 122.820 -0.006 0.000 2.091 73 A HA -0.134 4.186 4.320 -0.000 0.000 0.270 73 A C -2.439 175.141 177.584 -0.006 0.000 1.368 73 A CA 0.030 52.063 52.037 -0.007 0.000 0.745 73 A CB -1.675 17.321 19.000 -0.007 0.000 1.173 73 A HN 0.287 nan 8.150 nan 0.000 0.322 74 P HA 0.314 nan 4.420 nan 0.000 0.268 74 P C -0.178 177.119 177.300 -0.006 0.000 1.208 74 P CA 0.047 63.145 63.100 -0.004 0.000 0.777 74 P CB 0.535 32.233 31.700 -0.003 0.000 0.875 75 D N 0.148 120.544 120.400 -0.007 0.000 2.381 75 D HA 0.164 4.804 4.640 -0.000 0.000 0.235 75 D C 0.770 177.062 176.300 -0.014 0.000 1.068 75 D CA -0.369 53.623 54.000 -0.013 0.000 0.832 75 D CB 0.561 41.353 40.800 -0.013 0.000 1.101 75 D HN 0.257 nan 8.370 nan 0.000 0.515 76 T N -0.190 114.352 114.554 -0.021 0.000 3.081 76 T HA 0.056 4.406 4.350 -0.000 0.000 0.255 76 T C 0.919 175.584 174.700 -0.058 0.000 1.113 76 T CA -0.101 61.983 62.100 -0.028 0.000 1.082 76 T CB -0.308 68.553 68.868 -0.011 0.000 0.939 76 T HN 0.305 nan 8.240 nan 0.000 0.506 77 S N 0.795 116.460 115.700 -0.058 0.000 2.564 77 S HA 0.507 4.977 4.470 -0.000 0.000 0.278 77 S C -0.049 174.523 174.600 -0.046 0.000 1.333 77 S CA -0.556 57.602 58.200 -0.069 0.000 1.048 77 S CB 1.190 64.352 63.200 -0.064 0.000 0.900 77 S HN 0.390 nan 8.310 nan 0.000 0.505 78 T N 0.380 114.906 114.554 -0.046 0.000 2.778 78 T HA 0.492 4.842 4.350 -0.000 0.000 0.293 78 T C -1.945 172.759 174.700 0.007 0.000 1.144 78 T CA -0.711 61.380 62.100 -0.015 0.000 1.010 78 T CB 1.789 70.650 68.868 -0.011 0.000 1.325 78 T HN 0.836 nan 8.240 nan 0.000 0.515 79 E N 1.159 121.381 120.200 0.036 0.000 2.234 79 E HA 0.640 4.990 4.350 -0.000 0.000 0.266 79 E C -1.564 175.103 176.600 0.112 0.000 0.877 79 E CA -0.663 55.779 56.400 0.071 0.000 0.758 79 E CB 1.653 31.388 29.700 0.059 0.000 1.170 79 E HN 0.527 nan 8.360 nan 0.000 0.415 80 I N 5.478 126.157 120.570 0.181 0.000 2.466 80 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 80 I C -0.365 175.970 176.117 0.364 0.000 1.026 80 I CA -0.603 60.857 61.300 0.267 0.000 1.078 80 I CB 0.910 39.102 38.000 0.320 0.000 1.249 80 I HN 0.781 nan 8.210 nan 0.000 0.429 81 L N 8.280 129.671 121.223 0.280 0.000 3.965 81 L HA -0.283 4.057 4.340 -0.000 0.000 0.476 81 L C 1.171 178.169 176.870 0.212 0.000 1.201 81 L CA 0.868 55.851 54.840 0.239 0.000 0.710 81 L CB -1.998 40.223 42.059 0.271 0.000 1.509 81 L HN 1.156 nan 8.230 nan 0.000 0.815 82 G N -1.247 107.614 108.800 0.102 0.000 2.184 82 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.264 82 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.264 82 G C 0.253 175.075 174.900 -0.130 0.000 0.975 82 G CA 0.463 45.545 45.100 -0.029 0.000 0.642 82 G HN 0.680 nan 8.290 nan 0.000 0.536 83 H N 0.672 119.824 119.070 0.136 0.000 2.488 83 H HA 0.373 4.929 4.556 -0.000 0.000 0.322 83 H C 0.104 175.462 175.328 0.049 0.000 1.078 83 H CA -0.368 55.736 56.048 0.094 0.000 1.260 83 H CB 1.077 30.901 29.762 0.104 0.000 1.425 83 H HN 0.222 nan 8.280 nan 0.000 0.471 84 K N 4.478 124.948 120.400 0.117 0.000 2.276 84 K HA 0.325 4.645 4.320 -0.000 0.000 0.285 84 K C 0.277 176.893 176.600 0.026 0.000 1.062 84 K CA -0.268 56.051 56.287 0.053 0.000 0.918 84 K CB 0.867 33.378 32.500 0.020 0.000 1.055 84 K HN 0.498 nan 8.250 nan 0.000 0.477 85 I N -0.834 119.729 120.570 -0.012 0.000 2.603 85 I HA 0.350 4.520 4.170 -0.000 0.000 0.300 85 I C 0.613 176.655 176.117 -0.124 0.000 1.017 85 I CA -1.015 60.245 61.300 -0.068 0.000 1.098 85 I CB 1.856 39.804 38.000 -0.086 0.000 1.279 85 I HN 0.274 nan 8.210 nan 0.000 0.437 86 K N 2.683 122.965 120.400 -0.197 0.000 2.432 86 K HA 0.345 4.665 4.320 -0.000 0.000 0.196 86 K C 0.272 176.734 176.600 -0.230 0.000 1.038 86 K CA 0.435 56.559 56.287 -0.270 0.000 0.986 86 K CB 0.224 32.404 32.500 -0.534 0.000 0.782 86 K HN 0.827 nan 8.250 nan 0.000 0.485 87 A N 1.335 123.986 122.820 -0.281 0.000 2.604 87 A HA 0.399 4.719 4.320 -0.000 0.000 0.295 87 A C -2.745 174.497 177.584 -0.570 0.000 1.067 87 A CA -1.092 50.671 52.037 -0.456 0.000 0.683 87 A CB 1.565 20.122 19.000 -0.738 0.000 1.281 87 A HN -0.185 nan 8.150 nan 0.000 0.407 88 P HA 0.351 nan 4.420 nan 0.000 0.220 88 P C -1.099 176.137 177.300 -0.107 0.000 1.778 88 P CA 0.343 63.334 63.100 -0.181 0.000 0.912 88 P CB -1.278 30.393 31.700 -0.047 0.000 1.861 89 F N 0.196 120.105 119.950 -0.069 0.000 2.601 89 F HA 0.711 5.238 4.527 -0.000 0.000 0.309 89 F C -0.471 175.217 175.800 -0.186 0.000 1.089 89 F CA -2.234 55.670 58.000 -0.160 0.000 0.940 89 F CB 1.028 39.876 39.000 -0.255 0.000 1.273 89 F HN -0.111 nan 8.300 nan 0.000 0.450 90 I N 0.205 120.781 120.570 0.010 0.000 3.170 90 I HA 0.725 4.895 4.170 -0.000 0.000 0.312 90 I C -1.067 175.009 176.117 -0.068 0.000 1.085 90 I CA -1.406 59.833 61.300 -0.103 0.000 0.999 90 I CB 2.188 40.001 38.000 -0.312 0.000 1.233 90 I HN 0.759 nan 8.210 nan 0.000 0.467 91 M N 3.531 123.087 119.600 -0.074 0.000 2.120 91 M HA 0.537 5.017 4.480 -0.000 0.000 0.354 91 M C -0.097 176.228 176.300 0.041 0.000 1.287 91 M CA -0.101 55.178 55.300 -0.035 0.000 1.103 91 M CB 0.498 33.091 32.600 -0.013 0.000 1.623 91 M HN 0.746 nan 8.290 nan 0.000 0.471 92 A N 7.849 130.708 122.820 0.064 0.000 2.445 92 A HA 0.523 4.843 4.320 -0.000 0.000 0.242 92 A C -2.319 175.301 177.584 0.060 0.000 1.075 92 A CA -1.115 51.016 52.037 0.157 0.000 0.777 92 A CB -0.857 18.204 19.000 0.102 0.000 1.013 92 A HN 0.696 nan 8.150 nan 0.000 0.493 93 P HA 0.306 nan 4.420 nan 0.000 0.270 93 P C -0.932 176.336 177.300 -0.054 0.000 1.242 93 P CA 0.754 63.811 63.100 -0.072 0.000 0.768 93 P CB 0.147 31.722 31.700 -0.208 0.000 0.820 94 I N 2.444 123.059 120.570 0.076 0.000 2.534 94 I HA 0.309 4.479 4.170 -0.000 0.000 0.288 94 I C 0.835 177.103 176.117 0.252 0.000 1.077 94 I CA -0.904 60.464 61.300 0.114 0.000 1.051 94 I CB 2.321 40.333 38.000 0.020 0.000 1.234 94 I HN 0.175 nan 8.210 nan 0.000 0.425 95 A N 4.478 127.421 122.820 0.205 0.000 2.278 95 A HA 0.541 4.861 4.320 -0.000 0.000 0.212 95 A C 1.204 178.967 177.584 0.298 0.000 1.213 95 A CA 0.735 52.894 52.037 0.203 0.000 0.840 95 A CB -0.105 18.986 19.000 0.152 0.000 0.866 95 A HN 0.765 nan 8.150 nan 0.000 0.489 96 A N -1.196 121.866 122.820 0.404 0.000 2.643 96 A HA 0.328 4.648 4.320 -0.000 0.000 0.295 96 A C 0.818 178.636 177.584 0.390 0.000 1.065 96 A CA -0.283 52.040 52.037 0.477 0.000 0.986 96 A CB -0.743 18.594 19.000 0.562 0.000 1.212 96 A HN 0.586 nan 8.150 nan 0.000 0.516 97 H N -0.322 118.841 119.070 0.155 0.000 2.457 97 H HA -0.141 4.415 4.556 -0.000 0.000 0.297 97 H C 2.159 177.555 175.328 0.114 0.000 1.092 97 H CA 1.166 57.280 56.048 0.110 0.000 1.309 97 H CB 0.319 30.115 29.762 0.057 0.000 1.382 97 H HN 0.588 nan 8.280 nan 0.000 0.535 98 G N 0.583 109.484 108.800 0.167 0.000 2.534 98 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 98 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 98 G C 1.545 176.588 174.900 0.238 0.000 1.128 98 G CA 0.039 45.105 45.100 -0.056 0.000 0.784 98 G HN 0.146 nan 8.290 nan 0.000 0.542 99 L N 0.778 122.184 121.223 0.305 0.000 2.217 99 L HA 0.215 4.555 4.340 -0.000 0.000 0.211 99 L C 2.943 180.083 176.870 0.451 0.000 1.107 99 L CA 1.481 56.478 54.840 0.261 0.000 0.783 99 L CB -0.320 41.857 42.059 0.196 0.000 0.919 99 L HN 0.259 nan 8.230 nan 0.000 0.442 100 A N -3.038 119.991 122.820 0.348 0.000 1.997 100 A HA 0.058 4.378 4.320 -0.000 0.000 0.212 100 A C 0.927 178.736 177.584 0.375 0.000 1.178 100 A CA 0.544 52.783 52.037 0.338 0.000 0.698 100 A CB -0.044 19.100 19.000 0.240 0.000 0.842 100 A HN 0.407 nan 8.150 nan 0.000 0.458 101 H N -1.997 117.201 119.070 0.213 0.000 3.042 101 H HA 0.174 4.730 4.556 -0.000 0.000 0.346 101 H C 0.745 176.147 175.328 0.124 0.000 1.294 101 H CA 0.452 56.595 56.048 0.159 0.000 1.141 101 H CB 1.494 31.331 29.762 0.125 0.000 1.872 101 H HN 0.171 nan 8.280 nan 0.000 0.541 102 T N -1.357 113.081 114.554 -0.194 0.000 2.962 102 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 102 T C 1.602 176.328 174.700 0.043 0.000 1.088 102 T CA 1.576 63.642 62.100 -0.057 0.000 1.127 102 T CB -0.452 68.355 68.868 -0.102 0.000 0.883 102 T HN 0.608 nan 8.240 nan 0.000 0.493 103 T N -1.191 113.505 114.554 0.237 0.000 3.088 103 T HA 0.232 4.582 4.350 -0.000 0.000 0.259 103 T C 0.802 175.555 174.700 0.088 0.000 1.122 103 T CA -0.085 62.126 62.100 0.184 0.000 1.095 103 T CB -0.242 68.784 68.868 0.264 0.000 0.930 103 T HN 0.578 nan 8.240 nan 0.000 0.508 104 K N 0.234 120.693 120.400 0.098 0.000 1.792 104 K HA -0.235 4.085 4.320 -0.000 0.000 0.412 104 K C 0.757 177.378 176.600 0.035 0.000 1.788 104 K CA 1.290 57.598 56.287 0.035 0.000 0.707 104 K CB -1.067 31.367 32.500 -0.110 0.000 1.113 104 K HN 0.218 nan 8.250 nan 0.000 0.728 105 E N 0.403 120.519 120.200 -0.140 0.000 2.333 105 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 105 E C 1.720 178.208 176.600 -0.186 0.000 1.007 105 E CA 1.371 57.540 56.400 -0.385 0.000 0.845 105 E CB -0.080 29.316 29.700 -0.507 0.000 0.766 105 E HN 0.503 nan 8.360 nan 0.000 0.507 106 A N 0.491 123.243 122.820 -0.114 0.000 1.898 106 A HA -0.009 4.310 4.320 -0.000 0.000 0.216 106 A C 2.407 179.966 177.584 -0.043 0.000 1.181 106 A CA 1.511 53.488 52.037 -0.100 0.000 0.620 106 A CB -1.058 17.884 19.000 -0.096 0.000 0.819 106 A HN 0.359 nan 8.150 nan 0.000 0.442 107 G N -0.744 108.076 108.800 0.033 0.000 2.446 107 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 107 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 107 G C 1.579 176.564 174.900 0.143 0.000 1.168 107 G CA 1.709 46.876 45.100 0.111 0.000 0.771 107 G HN 0.431 nan 8.290 nan 0.000 0.551 108 T N 1.717 116.351 114.554 0.133 0.000 2.746 108 T HA 0.046 4.396 4.350 -0.000 0.000 0.267 108 T C 2.805 177.562 174.700 0.095 0.000 1.039 108 T CA 1.443 63.636 62.100 0.155 0.000 1.142 108 T CB -0.375 68.660 68.868 0.279 0.000 0.866 108 T HN 0.381 nan 8.240 nan 0.000 0.444 109 A N 1.959 124.787 122.820 0.014 0.000 1.883 109 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 109 A C 2.279 179.849 177.584 -0.023 0.000 1.186 109 A CA 2.140 54.158 52.037 -0.031 0.000 0.624 109 A CB -0.642 18.296 19.000 -0.102 0.000 0.822 109 A HN 0.438 nan 8.150 nan 0.000 0.444 110 R N -0.142 120.324 120.500 -0.057 0.000 2.083 110 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 110 R C 2.211 178.518 176.300 0.011 0.000 1.137 110 R CA 1.936 57.941 56.100 -0.159 0.000 0.951 110 R CB -0.616 29.443 30.300 -0.402 0.000 0.851 110 R HN 0.392 nan 8.270 nan 0.000 0.434 111 A N -0.053 122.919 122.820 0.254 0.000 1.940 111 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 111 A C 2.288 180.111 177.584 0.399 0.000 1.176 111 A CA 1.778 54.111 52.037 0.494 0.000 0.631 111 A CB -0.537 18.722 19.000 0.432 0.000 0.814 111 A HN 0.242 nan 8.150 nan 0.000 0.446 112 V N -0.486 119.565 119.914 0.227 0.000 2.453 112 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 112 V C 2.710 178.928 176.094 0.205 0.000 1.048 112 V CA 2.124 64.541 62.300 0.195 0.000 1.049 112 V CB -0.609 31.264 31.823 0.084 0.000 0.672 112 V HN 0.537 nan 8.190 nan 0.000 0.457 113 S N -0.544 115.230 115.700 0.124 0.000 2.368 113 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 113 S C 1.967 176.637 174.600 0.117 0.000 1.029 113 S CA 1.055 59.300 58.200 0.076 0.000 0.988 113 S CB -0.225 62.974 63.200 -0.002 0.000 0.838 113 S HN 0.596 nan 8.310 nan 0.000 0.462 114 E N 0.408 120.709 120.200 0.168 0.000 2.110 114 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 114 E C 1.756 178.609 176.600 0.421 0.000 0.988 114 E CA 0.800 57.337 56.400 0.228 0.000 0.804 114 E CB -0.252 29.582 29.700 0.224 0.000 0.745 114 E HN 0.574 nan 8.360 nan 0.000 0.458 115 F N 0.673 120.857 119.950 0.390 0.000 2.163 115 F HA 0.022 4.549 4.527 -0.000 0.000 0.297 115 F C 1.315 177.201 175.800 0.143 0.000 1.094 115 F CA 1.882 60.063 58.000 0.302 0.000 1.290 115 F CB 0.227 39.312 39.000 0.142 0.000 1.017 115 F HN 0.101 nan 8.300 nan 0.000 0.483 116 G N 0.751 109.591 108.800 0.067 0.000 2.245 116 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.130 116 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.130 116 G C 0.057 174.956 174.900 -0.002 0.000 1.040 116 G CA 0.110 45.162 45.100 -0.081 0.000 0.713 116 G HN 0.659 nan 8.290 nan 0.000 0.488 117 T N -0.829 113.818 114.554 0.156 0.000 2.716 117 T HA 0.727 5.077 4.350 -0.000 0.000 0.286 117 T C -0.255 174.402 174.700 -0.072 0.000 1.052 117 T CA -0.615 61.516 62.100 0.051 0.000 1.024 117 T CB 1.143 70.085 68.868 0.123 0.000 1.349 117 T HN 0.501 nan 8.240 nan 0.000 0.525 118 I N 2.573 123.000 120.570 -0.238 0.000 2.342 118 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 118 I C 0.011 175.932 176.117 -0.326 0.000 1.010 118 I CA -0.527 60.507 61.300 -0.443 0.000 1.308 118 I CB 1.358 38.786 38.000 -0.954 0.000 1.400 118 I HN 0.515 nan 8.210 nan 0.000 0.488 119 M N 6.239 125.704 119.600 -0.225 0.000 2.120 119 M HA 0.254 4.734 4.480 -0.000 0.000 0.354 119 M C -0.415 175.825 176.300 -0.099 0.000 1.287 119 M CA 0.450 55.681 55.300 -0.114 0.000 1.103 119 M CB 0.758 33.328 32.600 -0.051 0.000 1.623 119 M HN 0.432 nan 8.290 nan 0.000 0.471 120 S N 6.210 121.887 115.700 -0.038 0.000 2.452 120 S HA 0.553 5.023 4.470 -0.000 0.000 0.284 120 S C -0.385 174.199 174.600 -0.026 0.000 1.171 120 S CA -0.666 57.558 58.200 0.040 0.000 1.064 120 S CB 0.208 63.480 63.200 0.119 0.000 0.967 120 S HN 0.582 nan 8.310 nan 0.000 0.484 121 I N 2.873 123.398 120.570 -0.075 0.000 2.330 121 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 121 I C 0.748 176.587 176.117 -0.463 0.000 1.001 121 I CA -0.350 60.808 61.300 -0.235 0.000 1.193 121 I CB 1.172 39.049 38.000 -0.206 0.000 1.345 121 I HN 0.494 nan 8.210 nan 0.000 0.461 122 S N 4.422 119.918 115.700 -0.340 0.000 2.533 122 S HA 0.237 4.707 4.470 -0.000 0.000 0.282 122 S C 1.400 175.647 174.600 -0.589 0.000 1.304 122 S CA -0.011 57.971 58.200 -0.362 0.000 1.063 122 S CB 0.893 64.024 63.200 -0.116 0.000 0.881 122 S HN 0.745 nan 8.310 nan 0.000 0.493 123 A N 4.856 127.160 122.820 -0.860 0.000 2.131 123 A HA -0.014 4.305 4.320 -0.000 0.000 0.220 123 A C 0.800 177.970 177.584 -0.689 0.000 1.158 123 A CA 1.198 52.711 52.037 -0.872 0.000 0.665 123 A CB -0.548 17.970 19.000 -0.803 0.000 0.795 123 A HN 0.948 nan 8.150 nan 0.000 0.460 124 Y N 0.183 120.436 120.300 -0.079 0.000 2.555 124 Y HA 0.263 4.813 4.550 -0.000 0.000 0.259 124 Y C 0.948 176.851 175.900 0.005 0.000 1.179 124 Y CA -0.609 57.488 58.100 -0.006 0.000 1.230 124 Y CB -0.536 37.929 38.460 0.008 0.000 1.146 124 Y HN 0.061 nan 8.280 nan 0.000 0.526 125 S N 0.439 116.163 115.700 0.040 0.000 2.566 125 S HA 0.077 4.547 4.470 -0.000 0.000 0.280 125 S C 1.649 176.305 174.600 0.094 0.000 1.343 125 S CA 0.397 58.622 58.200 0.042 0.000 1.036 125 S CB 1.029 64.189 63.200 -0.067 0.000 0.866 125 S HN 0.660 nan 8.310 nan 0.000 0.526 126 G N 0.487 109.354 108.800 0.113 0.000 2.623 126 G HA2 0.321 4.281 3.960 -0.000 0.000 0.214 126 G HA3 0.321 4.281 3.960 -0.000 0.000 0.214 126 G C 0.396 175.281 174.900 -0.024 0.000 1.138 126 G CA 0.354 45.510 45.100 0.094 0.000 0.794 126 G HN 0.930 nan 8.290 nan 0.000 0.535 127 A N -0.159 122.629 122.820 -0.054 0.000 2.316 127 A HA 0.619 4.939 4.320 -0.000 0.000 0.284 127 A C 0.481 178.061 177.584 -0.006 0.000 1.115 127 A CA -0.107 51.894 52.037 -0.061 0.000 0.812 127 A CB 0.538 19.480 19.000 -0.097 0.000 1.064 127 A HN 0.110 nan 8.150 nan 0.000 0.489 128 T N 0.250 114.807 114.554 0.005 0.000 2.868 128 T HA 0.253 4.603 4.350 -0.000 0.000 0.292 128 T C 0.963 175.708 174.700 0.075 0.000 1.028 128 T CA -0.010 62.126 62.100 0.059 0.000 1.059 128 T CB -0.040 68.859 68.868 0.052 0.000 0.991 128 T HN 0.497 nan 8.240 nan 0.000 0.531 129 F N 2.171 122.144 119.950 0.038 0.000 2.216 129 F HA -0.025 4.502 4.527 -0.000 0.000 0.300 129 F C 2.023 177.840 175.800 0.029 0.000 1.085 129 F CA 1.616 59.647 58.000 0.052 0.000 1.326 129 F CB -0.051 39.009 39.000 0.100 0.000 1.027 129 F HN 0.697 nan 8.300 nan 0.000 0.497 130 E N 0.447 120.687 120.200 0.067 0.000 2.085 130 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 130 E C 2.072 178.602 176.600 -0.118 0.000 0.994 130 E CA 1.818 58.210 56.400 -0.014 0.000 0.801 130 E CB -0.337 29.387 29.700 0.041 0.000 0.743 130 E HN 0.521 nan 8.360 nan 0.000 0.453 131 E N -0.059 120.081 120.200 -0.100 0.000 2.077 131 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 131 E C 2.043 178.529 176.600 -0.190 0.000 0.989 131 E CA 1.025 57.356 56.400 -0.114 0.000 0.800 131 E CB -0.108 29.545 29.700 -0.078 0.000 0.746 131 E HN 0.275 nan 8.360 nan 0.000 0.452 132 I N 0.223 120.620 120.570 -0.287 0.000 2.233 132 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 132 I C 2.617 178.444 176.117 -0.484 0.000 1.093 132 I CA 0.667 61.742 61.300 -0.375 0.000 1.380 132 I CB -0.332 37.429 38.000 -0.399 0.000 1.067 132 I HN 0.060 nan 8.210 nan 0.000 0.413 133 S N 0.549 115.790 115.700 -0.765 0.000 2.372 133 S HA -0.319 4.151 4.470 -0.000 0.000 0.227 133 S C 2.109 176.556 174.600 -0.254 0.000 1.044 133 S CA 2.052 59.929 58.200 -0.539 0.000 1.050 133 S CB -0.403 62.538 63.200 -0.433 0.000 0.901 133 S HN 0.445 nan 8.310 nan 0.000 0.447 134 E N -0.006 120.067 120.200 -0.211 0.000 2.070 134 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 134 E C 2.103 178.604 176.600 -0.166 0.000 1.004 134 E CA 1.408 57.719 56.400 -0.149 0.000 0.805 134 E CB -0.795 28.832 29.700 -0.122 0.000 0.744 134 E HN 0.643 nan 8.360 nan 0.000 0.451 135 G N 1.212 109.900 108.800 -0.188 0.000 2.433 135 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 135 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 135 G C 1.694 176.488 174.900 -0.176 0.000 1.186 135 G CA 0.676 45.660 45.100 -0.194 0.000 0.779 135 G HN 0.218 nan 8.290 nan 0.000 0.543 136 L N -0.481 120.646 121.223 -0.159 0.000 2.083 136 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 136 L C 2.066 178.887 176.870 -0.082 0.000 1.083 136 L CA 0.861 55.638 54.840 -0.105 0.000 0.752 136 L CB -0.420 41.584 42.059 -0.092 0.000 0.899 136 L HN 0.346 nan 8.230 nan 0.000 0.433 137 N N -0.613 118.030 118.700 -0.094 0.000 1.758 137 N HA -0.293 4.447 4.740 -0.000 0.000 0.152 137 N C 1.136 176.635 175.510 -0.019 0.000 0.558 137 N CA 2.325 55.337 53.050 -0.062 0.000 1.229 137 N CB -1.537 36.907 38.487 -0.070 0.000 1.337 137 N HN 0.307 nan 8.380 nan 0.000 0.432 138 G N 0.034 108.831 108.800 -0.006 0.000 2.777 138 G HA2 0.326 4.286 3.960 -0.000 0.000 0.211 138 G HA3 0.326 4.286 3.960 -0.000 0.000 0.211 138 G C 0.736 175.661 174.900 0.043 0.000 1.149 138 G CA 0.770 45.885 45.100 0.025 0.000 0.785 138 G HN 0.766 nan 8.290 nan 0.000 0.536 139 G N 1.659 110.472 108.800 0.022 0.000 2.257 139 G HA2 0.337 4.297 3.960 -0.000 0.000 0.235 139 G HA3 0.337 4.297 3.960 -0.000 0.000 0.235 139 G C -1.941 172.988 174.900 0.047 0.000 1.225 139 G CA -0.421 44.694 45.100 0.026 0.000 0.878 139 G HN 0.168 nan 8.290 nan 0.000 0.505 140 P HA 0.250 nan 4.420 nan 0.000 0.272 140 P C -0.496 176.759 177.300 -0.075 0.000 1.223 140 P CA -0.095 63.010 63.100 0.007 0.000 0.784 140 P CB 1.040 32.660 31.700 -0.133 0.000 0.923 141 R N 1.213 121.720 120.500 0.012 0.000 2.668 141 R HA 0.475 4.815 4.340 -0.000 0.000 0.272 141 R C -1.600 174.879 176.300 0.299 0.000 1.019 141 R CA -0.498 55.644 56.100 0.070 0.000 0.894 141 R CB 0.451 30.883 30.300 0.221 0.000 1.228 141 R HN 0.345 nan 8.270 nan 0.000 0.460 142 W N 1.316 122.687 121.300 0.119 0.000 2.655 142 W HA 0.583 5.243 4.660 -0.000 0.000 0.358 142 W C -0.678 175.967 176.519 0.209 0.000 1.100 142 W CA -1.446 56.001 57.345 0.171 0.000 1.195 142 W CB 0.796 30.346 29.460 0.149 0.000 1.403 142 W HN 0.428 nan 8.180 nan 0.000 0.589 143 F N 2.154 122.243 119.950 0.231 0.000 2.449 143 F HA 0.231 4.758 4.527 -0.000 0.000 0.342 143 F C 0.343 176.147 175.800 0.007 0.000 1.127 143 F CA -0.800 57.243 58.000 0.072 0.000 0.975 143 F CB 1.306 40.308 39.000 0.004 0.000 1.146 143 F HN 0.033 nan 8.300 nan 0.000 0.444 144 Q N 7.094 126.767 119.800 -0.211 0.000 2.274 144 Q HA 0.500 4.840 4.340 -0.000 0.000 0.256 144 Q C -1.083 174.776 176.000 -0.235 0.000 0.927 144 Q CA -0.465 55.206 55.803 -0.220 0.000 0.939 144 Q CB 1.384 29.948 28.738 -0.289 0.000 1.201 144 Q HN 0.826 nan 8.270 nan 0.000 0.426 145 I N 0.482 120.973 120.570 -0.131 0.000 2.828 145 I HA 0.507 4.677 4.170 -0.000 0.000 0.302 145 I C -1.382 174.695 176.117 -0.066 0.000 1.101 145 I CA -1.143 60.154 61.300 -0.005 0.000 1.031 145 I CB 1.656 39.707 38.000 0.086 0.000 1.231 145 I HN 0.318 nan 8.210 nan 0.000 0.427 146 Y N 3.195 123.684 120.300 0.315 0.000 2.376 146 Y HA 0.544 5.094 4.550 -0.000 0.000 0.325 146 Y C 0.361 176.330 175.900 0.114 0.000 1.199 146 Y CA -0.915 57.253 58.100 0.114 0.000 1.206 146 Y CB 1.391 39.816 38.460 -0.058 0.000 1.229 146 Y HN 0.577 nan 8.280 nan 0.000 0.480 147 M N 2.874 122.614 119.600 0.233 0.000 2.227 147 M HA 0.401 4.881 4.480 -0.000 0.000 0.349 147 M C -0.229 176.144 176.300 0.121 0.000 1.443 147 M CA -0.112 55.274 55.300 0.143 0.000 1.110 147 M CB -0.335 32.325 32.600 0.100 0.000 1.773 147 M HN 0.689 nan 8.290 nan 0.000 0.463 148 A N 5.454 128.340 122.820 0.110 0.000 2.322 148 A HA 0.327 4.647 4.320 -0.000 0.000 0.269 148 A C 0.873 178.485 177.584 0.046 0.000 1.094 148 A CA -0.457 51.627 52.037 0.078 0.000 0.807 148 A CB 0.462 19.519 19.000 0.095 0.000 1.047 148 A HN 0.991 nan 8.150 nan 0.000 0.487 149 K N 0.156 120.574 120.400 0.030 0.000 2.057 149 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 149 K C 0.007 176.617 176.600 0.018 0.000 1.049 149 K CA 1.575 57.873 56.287 0.019 0.000 0.931 149 K CB -0.097 32.409 32.500 0.011 0.000 0.714 149 K HN 0.841 nan 8.250 nan 0.000 0.440 150 D N 0.828 121.242 120.400 0.023 0.000 2.343 150 D HA -0.017 4.623 4.640 -0.000 0.000 0.255 150 D C 0.201 176.510 176.300 0.015 0.000 1.187 150 D CA -0.041 53.971 54.000 0.020 0.000 0.875 150 D CB 0.989 41.807 40.800 0.029 0.000 1.136 150 D HN -0.030 nan 8.370 nan 0.000 0.469 151 D N 2.374 122.774 120.400 0.000 0.000 2.123 151 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 151 D C 1.497 177.784 176.300 -0.021 0.000 0.992 151 D CA 1.052 55.042 54.000 -0.017 0.000 0.833 151 D CB 0.044 40.826 40.800 -0.031 0.000 0.954 151 D HN 0.461 nan 8.370 nan 0.000 0.455 152 Q N 0.536 120.330 119.800 -0.009 0.000 2.119 152 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 152 Q C 1.966 177.965 176.000 -0.002 0.000 0.972 152 Q CA 1.343 57.141 55.803 -0.008 0.000 0.847 152 Q CB -0.231 28.512 28.738 0.008 0.000 0.903 152 Q HN 0.370 nan 8.270 nan 0.000 0.433 153 Q N -0.591 119.223 119.800 0.024 0.000 2.135 153 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 153 Q C 1.368 177.369 176.000 0.001 0.000 0.981 153 Q CA 1.499 57.330 55.803 0.046 0.000 0.856 153 Q CB -0.008 28.779 28.738 0.082 0.000 0.902 153 Q HN 0.427 nan 8.270 nan 0.000 0.425 154 N N 0.481 119.180 118.700 -0.003 0.000 2.080 154 N HA -0.124 4.616 4.740 -0.000 0.000 0.189 154 N C 1.711 177.179 175.510 -0.069 0.000 1.036 154 N CA 1.205 54.245 53.050 -0.016 0.000 0.846 154 N CB -0.275 38.209 38.487 -0.004 0.000 1.015 154 N HN 0.226 nan 8.380 nan 0.000 0.423 155 R N 0.699 121.153 120.500 -0.077 0.000 2.103 155 R HA -0.118 4.222 4.340 -0.000 0.000 0.242 155 R C 1.391 177.596 176.300 -0.158 0.000 1.142 155 R CA 1.457 57.499 56.100 -0.097 0.000 0.960 155 R CB -0.130 30.123 30.300 -0.078 0.000 0.858 155 R HN 0.276 nan 8.270 nan 0.000 0.439 156 D N 0.214 120.488 120.400 -0.210 0.000 2.103 156 D HA -0.078 4.562 4.640 -0.000 0.000 0.199 156 D C 1.920 177.811 176.300 -0.683 0.000 0.978 156 D CA 1.068 54.808 54.000 -0.434 0.000 0.829 156 D CB -0.071 40.466 40.800 -0.439 0.000 0.981 156 D HN 0.213 nan 8.370 nan 0.000 0.464 157 I N 0.379 120.647 120.570 -0.503 0.000 2.315 157 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 157 I C 2.174 178.116 176.117 -0.292 0.000 1.117 157 I CA 0.340 61.412 61.300 -0.379 0.000 1.404 157 I CB 0.006 37.933 38.000 -0.122 0.000 1.071 157 I HN -0.026 nan 8.210 nan 0.000 0.419 158 L N 0.473 121.565 121.223 -0.219 0.000 2.093 158 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 158 L C 1.973 178.699 176.870 -0.240 0.000 1.085 158 L CA 1.857 56.587 54.840 -0.183 0.000 0.755 158 L CB -0.730 41.269 42.059 -0.102 0.000 0.904 158 L HN 0.197 nan 8.230 nan 0.000 0.435 159 D N -1.053 119.193 120.400 -0.256 0.000 2.123 159 D HA -0.193 4.447 4.640 -0.000 0.000 0.200 159 D C 2.048 178.169 176.300 -0.299 0.000 0.976 159 D CA 0.988 54.846 54.000 -0.237 0.000 0.831 159 D CB 0.107 40.790 40.800 -0.194 0.000 0.974 159 D HN 0.305 nan 8.370 nan 0.000 0.469 160 E N 1.401 121.370 120.200 -0.385 0.000 2.058 160 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 160 E C 1.879 178.105 176.600 -0.623 0.000 0.997 160 E CA 1.673 57.845 56.400 -0.380 0.000 0.801 160 E CB -0.363 29.155 29.700 -0.303 0.000 0.746 160 E HN 0.140 nan 8.360 nan 0.000 0.450 161 A N 0.869 123.172 122.820 -0.862 0.000 1.859 161 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 161 A C 2.269 179.415 177.584 -0.730 0.000 1.198 161 A CA 2.157 53.382 52.037 -1.354 0.000 0.629 161 A CB -0.712 17.692 19.000 -0.994 0.000 0.830 161 A HN 0.274 nan 8.150 nan 0.000 0.446 162 K N -0.493 119.652 120.400 -0.425 0.000 2.148 162 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 162 K C 2.119 178.587 176.600 -0.221 0.000 1.050 162 K CA 1.283 57.423 56.287 -0.245 0.000 0.942 162 K CB -0.099 32.303 32.500 -0.164 0.000 0.724 162 K HN 0.476 nan 8.250 nan 0.000 0.446 163 S N 1.080 116.622 115.700 -0.264 0.000 2.461 163 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 163 S C 0.658 175.093 174.600 -0.276 0.000 1.005 163 S CA 0.833 58.908 58.200 -0.208 0.000 0.942 163 S CB 0.052 63.150 63.200 -0.170 0.000 0.776 163 S HN 0.280 nan 8.310 nan 0.000 0.514 164 D N 0.808 120.910 120.400 -0.497 0.000 2.328 164 D HA 0.236 4.876 4.640 -0.000 0.000 0.226 164 D C 1.324 177.436 176.300 -0.313 0.000 1.066 164 D CA 0.395 53.911 54.000 -0.806 0.000 0.861 164 D CB -0.181 39.688 40.800 -1.550 0.000 0.912 164 D HN 0.412 nan 8.370 nan 0.000 0.521 165 G N 0.432 109.145 108.800 -0.145 0.000 2.160 165 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.251 165 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.251 165 G C 0.524 175.478 174.900 0.090 0.000 1.008 165 G CA 0.164 45.276 45.100 0.020 0.000 0.724 165 G HN 0.581 nan 8.290 nan 0.000 0.514 166 A N -0.067 122.767 122.820 0.024 0.000 2.440 166 A HA 0.670 4.990 4.320 -0.000 0.000 0.251 166 A C 1.449 179.152 177.584 0.199 0.000 1.089 166 A CA 1.240 53.375 52.037 0.164 0.000 0.779 166 A CB 0.348 19.410 19.000 0.103 0.000 1.022 166 A HN 1.373 nan 8.150 nan 0.000 0.492 167 T N -1.082 113.699 114.554 0.377 0.000 3.054 167 T HA 0.579 4.929 4.350 -0.000 0.000 0.255 167 T C 0.274 175.109 174.700 0.225 0.000 1.035 167 T CA 0.501 62.830 62.100 0.381 0.000 0.941 167 T CB -0.134 69.126 68.868 0.653 0.000 1.026 167 T HN 1.760 nan 8.240 nan 0.000 0.533 168 A N 1.002 123.878 122.820 0.095 0.000 2.597 168 A HA 0.645 4.965 4.320 -0.000 0.000 0.292 168 A C -1.815 175.769 177.584 0.000 0.000 1.057 168 A CA -0.924 51.014 52.037 -0.165 0.000 0.674 168 A CB 0.913 19.485 19.000 -0.713 0.000 1.278 168 A HN 0.181 nan 8.150 nan 0.000 0.416 169 I N 1.493 122.070 120.570 0.012 0.000 2.354 169 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 169 I C -0.433 175.749 176.117 0.108 0.000 0.989 169 I CA -0.556 60.795 61.300 0.085 0.000 1.188 169 I CB 0.980 39.012 38.000 0.053 0.000 1.342 169 I HN 0.493 nan 8.210 nan 0.000 0.457 170 I N 6.723 127.351 120.570 0.096 0.000 2.291 170 I HA 0.169 4.339 4.170 -0.000 0.000 0.290 170 I C -0.125 175.962 176.117 -0.051 0.000 1.050 170 I CA -0.627 60.682 61.300 0.016 0.000 1.245 170 I CB 1.098 38.995 38.000 -0.172 0.000 1.405 170 I HN 0.303 nan 8.210 nan 0.000 0.478 171 L N 7.327 128.548 121.223 -0.004 0.000 2.295 171 L HA 0.328 4.668 4.340 -0.000 0.000 0.288 171 L C 0.103 176.949 176.870 -0.041 0.000 1.079 171 L CA 0.537 55.372 54.840 -0.008 0.000 0.830 171 L CB 0.555 42.638 42.059 0.039 0.000 1.200 171 L HN 0.474 nan 8.230 nan 0.000 0.438 172 T N 5.423 119.923 114.554 -0.089 0.000 2.723 172 T HA 0.466 4.816 4.350 -0.000 0.000 0.297 172 T C 0.837 175.625 174.700 0.147 0.000 0.925 172 T CA 0.235 62.311 62.100 -0.040 0.000 1.030 172 T CB 1.080 69.863 68.868 -0.142 0.000 0.905 172 T HN 0.724 nan 8.240 nan 0.000 0.502 173 A N 2.676 125.573 122.820 0.128 0.000 2.508 173 A HA 0.227 4.547 4.320 -0.000 0.000 0.257 173 A C 1.428 179.088 177.584 0.126 0.000 1.226 173 A CA -0.372 51.746 52.037 0.134 0.000 0.947 173 A CB 0.113 19.168 19.000 0.093 0.000 1.079 173 A HN 0.729 nan 8.150 nan 0.000 0.531 174 D N -1.023 119.468 120.400 0.151 0.000 2.340 174 D HA 0.101 4.741 4.640 -0.000 0.000 0.217 174 D C 0.288 176.623 176.300 0.057 0.000 1.081 174 D CA 0.570 54.635 54.000 0.108 0.000 0.842 174 D CB -0.114 40.763 40.800 0.128 0.000 0.934 174 D HN 0.050 nan 8.370 nan 0.000 0.511 175 S N -0.401 115.355 115.700 0.095 0.000 2.751 175 S HA 0.064 4.534 4.470 -0.000 0.000 0.247 175 S C 1.338 175.946 174.600 0.013 0.000 1.103 175 S CA -0.116 58.091 58.200 0.011 0.000 1.090 175 S CB 0.398 63.669 63.200 0.118 0.000 0.928 175 S HN 0.418 nan 8.310 nan 0.000 0.502 176 T N -1.142 113.417 114.554 0.009 0.000 2.946 176 T HA 0.034 4.384 4.350 -0.000 0.000 0.271 176 T C 0.685 175.373 174.700 -0.019 0.000 1.104 176 T CA 0.663 62.762 62.100 -0.002 0.000 1.114 176 T CB -0.036 68.836 68.868 0.007 0.000 0.867 176 T HN 0.295 nan 8.240 nan 0.000 0.513 177 V N -0.027 119.858 119.914 -0.048 0.000 3.114 177 V HA 0.616 4.736 4.120 -0.000 0.000 0.308 177 V C -0.311 175.645 176.094 -0.229 0.000 1.168 177 V CA -1.017 61.239 62.300 -0.074 0.000 1.015 177 V CB 2.164 33.949 31.823 -0.064 0.000 1.050 177 V HN 0.396 nan 8.190 nan 0.000 0.433 178 S N 2.512 117.985 115.700 -0.378 0.000 2.568 178 S HA 0.453 4.923 4.470 -0.000 0.000 0.282 178 S C 0.463 174.820 174.600 -0.405 0.000 1.338 178 S CA 0.416 58.181 58.200 -0.725 0.000 1.045 178 S CB 0.526 63.321 63.200 -0.675 0.000 0.873 178 S HN 1.461 nan 8.310 nan 0.000 0.516 179 G N 2.583 111.135 108.800 -0.414 0.000 2.599 179 G HA2 0.211 4.171 3.960 -0.000 0.000 0.264 179 G HA3 0.211 4.171 3.960 -0.000 0.000 0.264 179 G C -0.117 174.675 174.900 -0.181 0.000 1.200 179 G CA -0.795 44.166 45.100 -0.232 0.000 0.896 179 G HN 0.901 nan 8.290 nan 0.000 0.536 180 N N 0.317 118.947 118.700 -0.115 0.000 2.719 180 N HA 0.110 4.850 4.740 -0.000 0.000 0.243 180 N C -0.479 174.971 175.510 -0.100 0.000 1.104 180 N CA -0.314 52.674 53.050 -0.103 0.000 0.981 180 N CB 0.927 39.355 38.487 -0.100 0.000 1.290 180 N HN 0.304 nan 8.380 nan 0.000 0.513 181 R N 1.263 121.712 120.500 -0.085 0.000 2.408 181 R HA 0.139 4.479 4.340 -0.000 0.000 0.308 181 R C 0.064 176.343 176.300 -0.034 0.000 1.210 181 R CA -0.495 55.564 56.100 -0.068 0.000 1.115 181 R CB 0.524 30.777 30.300 -0.077 0.000 1.127 181 R HN 0.319 nan 8.270 nan 0.000 0.523 182 D N 2.394 122.767 120.400 -0.046 0.000 2.116 182 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 182 D C 1.618 177.927 176.300 0.014 0.000 0.998 182 D CA 1.564 55.550 54.000 -0.025 0.000 0.836 182 D CB 0.255 41.030 40.800 -0.042 0.000 0.951 182 D HN 0.449 nan 8.370 nan 0.000 0.449 183 R N 0.582 121.089 120.500 0.012 0.000 2.120 183 R HA -0.079 4.260 4.340 -0.000 0.000 0.234 183 R C 1.349 177.696 176.300 0.077 0.000 1.123 183 R CA 1.217 57.341 56.100 0.040 0.000 0.975 183 R CB -0.392 29.918 30.300 0.016 0.000 0.866 183 R HN 0.158 nan 8.270 nan 0.000 0.446 184 D N 1.108 121.558 120.400 0.083 0.000 2.117 184 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 184 D C 2.130 178.544 176.300 0.190 0.000 0.982 184 D CA 1.038 55.152 54.000 0.191 0.000 0.828 184 D CB -0.218 40.728 40.800 0.243 0.000 0.967 184 D HN 0.035 nan 8.370 nan 0.000 0.464 185 V N 0.907 120.890 119.914 0.115 0.000 2.295 185 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 185 V C 2.314 178.462 176.094 0.090 0.000 1.049 185 V CA 1.541 63.894 62.300 0.088 0.000 1.024 185 V CB -0.391 31.458 31.823 0.043 0.000 0.648 185 V HN 0.147 nan 8.190 nan 0.000 0.447 186 K N 0.154 120.606 120.400 0.086 0.000 2.097 186 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 186 K C 1.812 178.485 176.600 0.122 0.000 1.050 186 K CA 1.346 57.686 56.287 0.088 0.000 0.938 186 K CB -0.193 32.355 32.500 0.081 0.000 0.718 186 K HN 0.393 nan 8.250 nan 0.000 0.442 187 N N 0.820 119.620 118.700 0.167 0.000 2.467 187 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 187 N C -0.519 175.118 175.510 0.213 0.000 1.106 187 N CA 0.493 53.676 53.050 0.222 0.000 0.892 187 N CB 0.341 38.999 38.487 0.286 0.000 0.969 187 N HN 0.001 nan 8.380 nan 0.000 0.454 188 K N 0.114 120.620 120.400 0.176 0.000 3.096 188 K HA -0.228 4.092 4.320 -0.000 0.000 0.266 188 K C -0.394 176.307 176.600 0.168 0.000 1.043 188 K CA 0.268 56.638 56.287 0.138 0.000 0.758 188 K CB -2.426 30.127 32.500 0.089 0.000 1.260 188 K HN 0.246 nan 8.250 nan 0.000 0.481 189 F N 0.791 120.797 119.950 0.095 0.000 2.504 189 F HA 0.219 4.745 4.527 -0.000 0.000 0.369 189 F C 0.357 176.196 175.800 0.066 0.000 1.082 189 F CA -0.476 57.582 58.000 0.096 0.000 1.216 189 F CB 0.739 39.826 39.000 0.144 0.000 1.108 189 F HN -0.067 nan 8.300 nan 0.000 0.554 190 V N 8.224 127.667 119.914 -0.784 0.000 2.384 190 V HA 0.119 4.239 4.120 -0.000 0.000 0.287 190 V C -0.750 174.640 176.094 -1.173 0.000 1.020 190 V CA -0.981 60.904 62.300 -0.691 0.000 0.850 190 V CB 0.934 32.549 31.823 -0.347 0.000 0.987 190 V HN 0.660 nan 8.190 nan 0.000 0.436 191 Y N 9.140 128.849 120.300 -0.985 0.000 2.496 191 Y HA 0.263 4.813 4.550 -0.000 0.000 0.334 191 Y C -1.120 174.451 175.900 -0.548 0.000 1.080 191 Y CA -1.421 56.224 58.100 -0.759 0.000 1.355 191 Y CB 1.373 39.616 38.460 -0.362 0.000 1.193 191 Y HN 0.517 nan 8.280 nan 0.000 0.523 192 P HA -0.031 nan 4.420 nan 0.000 0.226 192 P C -0.500 176.292 177.300 -0.847 0.000 1.161 192 P CA 0.842 63.352 63.100 -0.983 0.000 0.804 192 P CB 0.279 31.252 31.700 -1.212 0.000 0.829 193 F N 0.291 119.869 119.950 -0.620 0.000 2.403 193 F HA 0.630 5.157 4.527 -0.000 0.000 0.326 193 F C 1.634 177.497 175.800 0.105 0.000 1.099 193 F CA -0.688 57.186 58.000 -0.210 0.000 1.036 193 F CB -0.310 38.575 39.000 -0.190 0.000 1.336 193 F HN -0.172 nan 8.300 nan 0.000 0.497 194 G N -0.533 108.469 108.800 0.337 0.000 2.753 194 G HA2 0.602 4.562 3.960 -0.000 0.000 0.285 194 G HA3 0.602 4.562 3.960 -0.000 0.000 0.285 194 G C -1.139 173.911 174.900 0.250 0.000 1.344 194 G CA -0.994 44.254 45.100 0.247 0.000 1.050 194 G HN 0.463 nan 8.290 nan 0.000 0.532 195 M N 1.016 120.727 119.600 0.184 0.000 2.808 195 M HA 0.228 4.708 4.480 -0.000 0.000 0.225 195 M C -2.112 174.266 176.300 0.131 0.000 1.103 195 M CA -1.329 54.077 55.300 0.176 0.000 0.982 195 M CB 2.297 35.029 32.600 0.220 0.000 1.314 195 M HN 0.211 nan 8.290 nan 0.000 0.505 196 P HA -0.059 nan 4.420 nan 0.000 0.222 196 P C 1.158 178.511 177.300 0.088 0.000 1.147 196 P CA 1.259 64.408 63.100 0.082 0.000 0.790 196 P CB 0.141 31.884 31.700 0.072 0.000 0.780 197 I N -1.197 119.444 120.570 0.118 0.000 2.406 197 I HA -0.112 4.058 4.170 -0.000 0.000 0.249 197 I C 1.900 178.140 176.117 0.204 0.000 1.122 197 I CA 1.224 62.625 61.300 0.169 0.000 1.431 197 I CB -0.426 37.700 38.000 0.210 0.000 1.087 197 I HN -0.102 nan 8.210 nan 0.000 0.424 198 V N -2.798 117.225 119.914 0.182 0.000 3.643 198 V HA 0.097 4.217 4.120 -0.000 0.000 0.280 198 V C 2.078 178.276 176.094 0.174 0.000 1.351 198 V CA 0.114 62.591 62.300 0.295 0.000 1.073 198 V CB 0.014 31.974 31.823 0.228 0.000 0.863 198 V HN 0.205 nan 8.190 nan 0.000 0.436 199 Q N 3.337 123.184 119.800 0.078 0.000 2.082 199 Q HA -0.277 4.063 4.340 -0.000 0.000 0.211 199 Q C 2.332 178.301 176.000 -0.052 0.000 1.002 199 Q CA 3.247 59.069 55.803 0.031 0.000 0.868 199 Q CB -0.610 28.142 28.738 0.023 0.000 0.931 199 Q HN 0.850 nan 8.270 nan 0.000 0.414 200 R N -1.576 118.794 120.500 -0.216 0.000 2.285 200 R HA -0.127 4.213 4.340 -0.000 0.000 0.213 200 R C 1.337 177.436 176.300 -0.335 0.000 1.068 200 R CA 1.495 57.400 56.100 -0.325 0.000 1.004 200 R CB -0.485 29.546 30.300 -0.448 0.000 0.873 200 R HN 0.412 nan 8.270 nan 0.000 0.467 201 Y N 1.080 121.403 120.300 0.038 0.000 2.497 201 Y HA 0.267 4.817 4.550 -0.000 0.000 0.265 201 Y C 0.643 176.569 175.900 0.044 0.000 1.111 201 Y CA -0.781 57.340 58.100 0.035 0.000 1.288 201 Y CB 0.403 38.883 38.460 0.034 0.000 1.082 201 Y HN -0.124 nan 8.280 nan 0.000 0.536 202 L N 2.305 123.625 121.223 0.162 0.000 2.534 202 L HA 0.154 4.494 4.340 -0.000 0.000 0.271 202 L C -0.091 176.830 176.870 0.085 0.000 1.178 202 L CA 0.611 55.526 54.840 0.126 0.000 0.907 202 L CB 0.241 42.361 42.059 0.102 0.000 1.164 202 L HN 0.142 nan 8.230 nan 0.000 0.482 203 R N 1.401 121.947 120.500 0.078 0.000 2.771 203 R HA 0.667 5.007 4.340 -0.000 0.000 0.274 203 R C 0.490 176.814 176.300 0.040 0.000 0.987 203 R CA 0.242 56.374 56.100 0.054 0.000 0.908 203 R CB 1.993 32.327 30.300 0.056 0.000 1.213 203 R HN 0.738 nan 8.270 nan 0.000 0.468 204 G N 0.214 109.031 108.800 0.028 0.000 2.557 204 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.292 204 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.292 204 G C 0.959 175.868 174.900 0.015 0.000 1.162 204 G CA 0.640 45.752 45.100 0.019 0.000 0.964 204 G HN 0.688 nan 8.290 nan 0.000 0.541 205 T N -0.629 113.932 114.554 0.011 0.000 2.995 205 T HA 0.388 4.738 4.350 -0.000 0.000 0.269 205 T C 2.332 177.032 174.700 0.001 0.000 1.091 205 T CA 2.068 64.169 62.100 0.003 0.000 1.128 205 T CB -0.137 68.729 68.868 -0.003 0.000 0.891 205 T HN 1.785 nan 8.240 nan 0.000 0.492 206 A N 1.057 123.885 122.820 0.012 0.000 2.218 206 A HA 0.208 4.528 4.320 -0.000 0.000 0.209 206 A C 0.906 178.507 177.584 0.027 0.000 1.168 206 A CA -0.307 51.740 52.037 0.017 0.000 0.804 206 A CB -0.345 18.681 19.000 0.044 0.000 0.834 206 A HN 0.604 nan 8.150 nan 0.000 0.482 207 E N 0.011 120.225 120.200 0.025 0.000 2.493 207 E HA 0.275 4.625 4.350 -0.000 0.000 0.255 207 E C 0.952 177.562 176.600 0.017 0.000 0.999 207 E CA 0.556 56.970 56.400 0.024 0.000 0.934 207 E CB 0.054 29.765 29.700 0.018 0.000 0.940 207 E HN 0.595 nan 8.360 nan 0.000 0.473 208 G N 3.994 112.807 108.800 0.022 0.000 2.273 208 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.280 208 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.280 208 G C 0.154 175.061 174.900 0.012 0.000 1.047 208 G CA 0.254 45.365 45.100 0.018 0.000 0.869 208 G HN 0.516 nan 8.290 nan 0.000 0.502 209 M N 1.316 120.926 119.600 0.015 0.000 2.217 209 M HA 0.487 4.966 4.480 -0.000 0.000 0.354 209 M C 0.883 177.184 176.300 0.002 0.000 1.225 209 M CA 0.346 55.641 55.300 -0.009 0.000 1.137 209 M CB 0.669 33.259 32.600 -0.018 0.000 1.576 209 M HN 0.601 nan 8.290 nan 0.000 0.461 210 S N 4.241 119.925 115.700 -0.027 0.000 2.806 210 S HA 0.500 4.970 4.470 -0.000 0.000 0.315 210 S C 0.562 175.087 174.600 -0.124 0.000 1.127 210 S CA -1.076 57.114 58.200 -0.016 0.000 0.918 210 S CB 0.981 64.203 63.200 0.037 0.000 1.240 210 S HN 0.812 nan 8.310 nan 0.000 0.552 211 L N 1.098 122.199 121.223 -0.203 0.000 2.622 211 L HA 0.032 4.371 4.340 -0.000 0.000 0.233 211 L C 1.565 178.348 176.870 -0.145 0.000 1.156 211 L CA 0.287 54.929 54.840 -0.331 0.000 0.866 211 L CB -0.933 40.726 42.059 -0.667 0.000 0.980 211 L HN 0.601 nan 8.230 nan 0.000 0.448 212 N N 1.190 119.854 118.700 -0.060 0.000 2.270 212 N HA -0.110 4.630 4.740 -0.000 0.000 0.181 212 N C 1.254 176.779 175.510 0.026 0.000 1.016 212 N CA 1.223 54.284 53.050 0.019 0.000 0.870 212 N CB -0.099 38.388 38.487 -0.000 0.000 0.979 212 N HN 0.549 nan 8.380 nan 0.000 0.431 213 N N 0.167 118.840 118.700 -0.045 0.000 2.194 213 N HA 0.043 4.783 4.740 -0.000 0.000 0.231 213 N C 1.162 176.577 175.510 -0.159 0.000 1.247 213 N CA -0.203 52.819 53.050 -0.045 0.000 0.884 213 N CB -0.112 38.355 38.487 -0.033 0.000 1.146 213 N HN 0.107 nan 8.380 nan 0.000 0.516 214 I N 0.627 120.985 120.570 -0.354 0.000 2.236 214 I HA -0.335 3.835 4.170 -0.000 0.000 0.249 214 I C 1.416 177.145 176.117 -0.646 0.000 1.102 214 I CA 1.647 62.595 61.300 -0.587 0.000 1.365 214 I CB 0.051 37.557 38.000 -0.823 0.000 1.051 214 I HN 0.001 nan 8.210 nan 0.000 0.420 215 Y N 0.079 120.193 120.300 -0.311 0.000 2.184 215 Y HA -0.058 4.492 4.550 -0.000 0.000 0.290 215 Y C 2.591 178.366 175.900 -0.209 0.000 1.129 215 Y CA 1.215 59.123 58.100 -0.320 0.000 1.144 215 Y CB -1.242 37.068 38.460 -0.252 0.000 0.995 215 Y HN 0.141 nan 8.280 nan 0.000 0.513 216 G N -0.283 108.522 108.800 0.008 0.000 2.408 216 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 216 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 216 G C 1.835 176.707 174.900 -0.046 0.000 1.150 216 G CA 0.837 45.928 45.100 -0.015 0.000 0.776 216 G HN 0.461 nan 8.290 nan 0.000 0.542 217 A N 0.350 123.122 122.820 -0.080 0.000 1.968 217 A HA 0.288 4.608 4.320 -0.000 0.000 0.217 217 A C 1.975 179.516 177.584 -0.072 0.000 1.169 217 A CA 1.229 53.222 52.037 -0.073 0.000 0.638 217 A CB -0.225 18.724 19.000 -0.084 0.000 0.812 217 A HN 0.335 nan 8.150 nan 0.000 0.446 218 S N -0.625 115.005 115.700 -0.116 0.000 2.640 218 S HA 0.293 4.763 4.470 -0.000 0.000 0.262 218 S C 0.291 174.869 174.600 -0.037 0.000 1.232 218 S CA -0.588 57.564 58.200 -0.081 0.000 0.988 218 S CB 0.390 63.504 63.200 -0.144 0.000 1.034 218 S HN 0.450 nan 8.310 nan 0.000 0.569 219 K N 0.484 120.882 120.400 -0.003 0.000 2.339 219 K HA 0.124 4.444 4.320 -0.000 0.000 0.286 219 K C 0.314 176.918 176.600 0.007 0.000 1.050 219 K CA -0.048 56.244 56.287 0.009 0.000 0.956 219 K CB 0.452 32.969 32.500 0.028 0.000 0.990 219 K HN 0.392 nan 8.250 nan 0.000 0.475 220 Q N 2.254 122.055 119.800 0.001 0.000 2.165 220 Q HA 0.011 4.351 4.340 -0.000 0.000 0.197 220 Q C 0.432 176.436 176.000 0.008 0.000 0.952 220 Q CA 1.170 56.974 55.803 0.001 0.000 0.848 220 Q CB 0.189 28.924 28.738 -0.005 0.000 0.931 220 Q HN 0.423 nan 8.270 nan 0.000 0.470 221 K N 1.244 121.649 120.400 0.008 0.000 3.277 221 K HA 0.140 4.460 4.320 -0.000 0.000 0.280 221 K C -0.762 175.847 176.600 0.015 0.000 1.182 221 K CA -0.152 56.140 56.287 0.009 0.000 1.219 221 K CB -0.560 31.943 32.500 0.005 0.000 1.373 221 K HN 0.159 nan 8.250 nan 0.000 0.392 222 I N 1.887 122.471 120.570 0.023 0.000 2.683 222 I HA -0.125 4.045 4.170 -0.000 0.000 0.286 222 I C 0.656 176.788 176.117 0.024 0.000 1.175 222 I CA 0.339 61.657 61.300 0.030 0.000 1.429 222 I CB 0.620 38.647 38.000 0.045 0.000 1.371 222 I HN 0.339 nan 8.210 nan 0.000 0.569 223 S N 5.634 121.348 115.700 0.023 0.000 2.709 223 S HA 0.539 5.009 4.470 -0.000 0.000 0.302 223 S C -2.115 172.499 174.600 0.023 0.000 1.127 223 S CA -1.397 56.815 58.200 0.019 0.000 0.905 223 S CB 1.824 65.032 63.200 0.014 0.000 1.151 223 S HN 0.301 nan 8.310 nan 0.000 0.510 224 P HA -0.166 nan 4.420 nan 0.000 0.216 224 P C 1.599 178.913 177.300 0.023 0.000 1.150 224 P CA 1.348 64.461 63.100 0.022 0.000 0.843 224 P CB -0.123 31.587 31.700 0.018 0.000 0.787 225 R N -0.149 120.363 120.500 0.021 0.000 2.152 225 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 225 R C 1.434 177.752 176.300 0.029 0.000 1.117 225 R CA 1.608 57.722 56.100 0.024 0.000 0.981 225 R CB -1.232 29.080 30.300 0.020 0.000 0.870 225 R HN 0.168 nan 8.270 nan 0.000 0.451 226 D N 1.327 121.743 120.400 0.027 0.000 2.117 226 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 226 D C 2.074 178.396 176.300 0.037 0.000 0.987 226 D CA 1.614 55.632 54.000 0.031 0.000 0.829 226 D CB -0.041 40.779 40.800 0.033 0.000 0.961 226 D HN 0.364 nan 8.370 nan 0.000 0.460 227 I N 1.083 121.674 120.570 0.036 0.000 2.252 227 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 227 I C 2.520 178.656 176.117 0.030 0.000 1.102 227 I CA 0.827 62.147 61.300 0.033 0.000 1.385 227 I CB -0.270 37.748 38.000 0.031 0.000 1.064 227 I HN -0.064 nan 8.210 nan 0.000 0.414 228 E N 0.872 121.091 120.200 0.031 0.000 2.160 228 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 228 E C 1.970 178.609 176.600 0.065 0.000 0.991 228 E CA 1.084 57.504 56.400 0.033 0.000 0.810 228 E CB 0.206 29.924 29.700 0.029 0.000 0.742 228 E HN 0.423 nan 8.360 nan 0.000 0.466 229 E N 0.105 120.360 120.200 0.092 0.000 2.086 229 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 229 E C 2.241 178.954 176.600 0.188 0.000 0.975 229 E CA 0.416 56.927 56.400 0.186 0.000 0.813 229 E CB -0.018 29.731 29.700 0.081 0.000 0.768 229 E HN 0.403 nan 8.360 nan 0.000 0.457 230 I N 1.302 121.925 120.570 0.088 0.000 2.226 230 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 230 I C 2.534 178.676 176.117 0.041 0.000 1.100 230 I CA 1.050 62.388 61.300 0.063 0.000 1.374 230 I CB -0.430 37.594 38.000 0.040 0.000 1.057 230 I HN -0.020 nan 8.210 nan 0.000 0.413 231 A N 0.855 123.687 122.820 0.020 0.000 1.902 231 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 231 A C 2.503 180.062 177.584 -0.042 0.000 1.181 231 A CA 1.929 53.954 52.037 -0.020 0.000 0.623 231 A CB -0.683 18.299 19.000 -0.031 0.000 0.818 231 A HN 0.446 nan 8.150 nan 0.000 0.443 232 A N -1.980 120.813 122.820 -0.045 0.000 1.970 232 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 232 A C 1.809 179.207 177.584 -0.310 0.000 1.170 232 A CA 1.177 53.099 52.037 -0.191 0.000 0.645 232 A CB -0.513 18.330 19.000 -0.262 0.000 0.816 232 A HN 0.670 nan 8.150 nan 0.000 0.447 233 H N -0.793 118.259 119.070 -0.030 0.000 2.652 233 H HA 0.118 4.674 4.556 -0.000 0.000 0.274 233 H C 1.751 177.053 175.328 -0.044 0.000 1.021 233 H CA 0.872 56.900 56.048 -0.034 0.000 1.187 233 H CB 0.413 30.157 29.762 -0.030 0.000 1.505 233 H HN 0.652 nan 8.280 nan 0.000 0.530 234 S N -0.846 114.873 115.700 0.032 0.000 2.503 234 S HA 0.151 4.621 4.470 -0.000 0.000 0.217 234 S C 1.962 176.542 174.600 -0.033 0.000 0.999 234 S CA 0.571 58.766 58.200 -0.008 0.000 0.914 234 S CB 0.449 63.641 63.200 -0.013 0.000 0.782 234 S HN 0.462 nan 8.310 nan 0.000 0.520 235 G N 1.076 109.852 108.800 -0.040 0.000 2.257 235 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.267 235 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.267 235 G C -0.019 174.856 174.900 -0.042 0.000 0.984 235 G CA 0.753 45.826 45.100 -0.045 0.000 0.626 235 G HN 0.554 nan 8.290 nan 0.000 0.540 236 L N 1.626 122.824 121.223 -0.042 0.000 2.322 236 L HA 0.553 4.893 4.340 -0.000 0.000 0.269 236 L C -1.867 174.963 176.870 -0.066 0.000 1.012 236 L CA -2.546 52.270 54.840 -0.040 0.000 0.815 236 L CB 1.935 43.979 42.059 -0.026 0.000 1.295 236 L HN -0.111 nan 8.230 nan 0.000 0.438 237 P HA 0.105 nan 4.420 nan 0.000 0.271 237 P C -0.991 176.194 177.300 -0.192 0.000 1.216 237 P CA -0.129 62.872 63.100 -0.166 0.000 0.776 237 P CB 1.164 32.742 31.700 -0.203 0.000 0.881 238 V N 4.402 124.188 119.914 -0.213 0.000 2.448 238 V HA 0.325 4.445 4.120 -0.000 0.000 0.295 238 V C 0.000 175.961 176.094 -0.223 0.000 1.025 238 V CA -0.441 61.775 62.300 -0.139 0.000 0.859 238 V CB 0.694 32.483 31.823 -0.058 0.000 0.988 238 V HN 0.345 nan 8.190 nan 0.000 0.431 239 F N 3.304 123.229 119.950 -0.042 0.000 2.394 239 F HA 0.508 5.035 4.527 -0.000 0.000 0.340 239 F C 0.330 176.160 175.800 0.050 0.000 1.105 239 F CA -0.519 57.513 58.000 0.055 0.000 1.124 239 F CB 1.685 40.802 39.000 0.195 0.000 1.145 239 F HN 0.179 nan 8.300 nan 0.000 0.505 240 V N 4.071 124.133 119.914 0.247 0.000 2.383 240 V HA 0.262 4.382 4.120 -0.000 0.000 0.275 240 V C -0.131 176.090 176.094 0.211 0.000 1.036 240 V CA -0.957 61.444 62.300 0.168 0.000 0.889 240 V CB 1.227 33.121 31.823 0.119 0.000 0.985 240 V HN 0.616 nan 8.190 nan 0.000 0.459 241 K N 3.392 123.833 120.400 0.068 0.000 2.307 241 K HA 0.645 4.965 4.320 -0.000 0.000 0.263 241 K C 0.614 177.217 176.600 0.005 0.000 0.973 241 K CA 0.310 56.563 56.287 -0.056 0.000 0.846 241 K CB 1.183 33.346 32.500 -0.561 0.000 1.100 241 K HN 0.912 nan 8.250 nan 0.000 0.438 242 G N 4.310 113.164 108.800 0.091 0.000 2.370 242 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.174 242 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.174 242 G C -0.044 174.935 174.900 0.132 0.000 1.002 242 G CA -0.555 44.611 45.100 0.111 0.000 0.730 242 G HN 0.504 nan 8.290 nan 0.000 0.497 243 I N 1.361 122.028 120.570 0.161 0.000 2.683 243 I HA 0.190 4.360 4.170 -0.000 0.000 0.286 243 I C 0.900 177.110 176.117 0.155 0.000 1.175 243 I CA 0.842 62.239 61.300 0.161 0.000 1.429 243 I CB 0.956 39.063 38.000 0.179 0.000 1.371 243 I HN 0.166 nan 8.210 nan 0.000 0.569 244 Q N 3.733 123.622 119.800 0.148 0.000 2.089 244 Q HA 0.137 4.477 4.340 -0.000 0.000 0.227 244 Q C -0.039 176.038 176.000 0.128 0.000 0.774 244 Q CA 0.078 55.959 55.803 0.130 0.000 0.960 244 Q CB 1.303 30.109 28.738 0.112 0.000 1.179 244 Q HN 0.612 nan 8.270 nan 0.000 0.460 245 H N 2.336 121.441 119.070 0.059 0.000 2.547 245 H HA 0.207 4.763 4.556 -0.000 0.000 0.342 245 H C -1.868 173.489 175.328 0.048 0.000 1.048 245 H CA -1.721 54.353 56.048 0.045 0.000 1.204 245 H CB 2.307 32.091 29.762 0.037 0.000 1.493 245 H HN -0.202 nan 8.280 nan 0.000 0.511 246 P HA -0.180 nan 4.420 nan 0.000 0.218 246 P C 1.106 178.492 177.300 0.144 0.000 1.146 246 P CA 0.994 64.115 63.100 0.035 0.000 0.813 246 P CB 0.588 32.254 31.700 -0.056 0.000 0.778 247 E N 0.483 120.882 120.200 0.331 0.000 2.208 247 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 247 E C 1.445 178.131 176.600 0.143 0.000 0.988 247 E CA 1.139 57.679 56.400 0.233 0.000 0.828 247 E CB -0.809 29.039 29.700 0.247 0.000 0.763 247 E HN 0.065 nan 8.360 nan 0.000 0.478 248 D N -0.289 120.208 120.400 0.161 0.000 2.234 248 D HA 0.009 4.649 4.640 -0.000 0.000 0.205 248 D C 1.622 177.982 176.300 0.101 0.000 0.962 248 D CA 1.120 55.183 54.000 0.104 0.000 0.855 248 D CB -0.196 40.670 40.800 0.109 0.000 0.951 248 D HN 0.300 nan 8.370 nan 0.000 0.500 249 A N 0.906 123.794 122.820 0.113 0.000 1.873 249 A HA -0.195 4.124 4.320 -0.000 0.000 0.215 249 A C 1.984 179.612 177.584 0.073 0.000 1.186 249 A CA 1.607 53.703 52.037 0.098 0.000 0.616 249 A CB -0.486 18.573 19.000 0.098 0.000 0.823 249 A HN 0.014 nan 8.150 nan 0.000 0.442 250 D N -0.294 120.147 120.400 0.069 0.000 2.123 250 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 250 D C 2.031 178.356 176.300 0.042 0.000 0.992 250 D CA 2.059 56.089 54.000 0.051 0.000 0.833 250 D CB -0.243 40.589 40.800 0.053 0.000 0.954 250 D HN 0.537 nan 8.370 nan 0.000 0.455 251 M N -0.319 119.308 119.600 0.046 0.000 2.254 251 M HA 0.158 4.638 4.480 -0.000 0.000 0.265 251 M C 1.904 178.224 176.300 0.032 0.000 1.066 251 M CA 1.739 57.059 55.300 0.034 0.000 1.123 251 M CB -0.533 32.086 32.600 0.031 0.000 1.388 251 M HN -0.102 nan 8.290 nan 0.000 0.425 252 A N 0.583 123.429 122.820 0.042 0.000 1.969 252 A HA 0.083 4.403 4.320 -0.000 0.000 0.218 252 A C 2.210 179.805 177.584 0.019 0.000 1.169 252 A CA 1.546 53.606 52.037 0.038 0.000 0.635 252 A CB -0.947 18.088 19.000 0.059 0.000 0.810 252 A HN 0.616 nan 8.150 nan 0.000 0.445 253 I N -0.752 119.829 120.570 0.018 0.000 2.162 253 I HA -0.205 3.965 4.170 -0.000 0.000 0.238 253 I C 2.349 178.464 176.117 -0.002 0.000 1.076 253 I CA 1.394 62.695 61.300 0.002 0.000 1.353 253 I CB -0.241 37.765 38.000 0.009 0.000 1.063 253 I HN 0.176 nan 8.210 nan 0.000 0.408 254 K N 0.837 121.241 120.400 0.006 0.000 2.218 254 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 254 K C 1.917 178.519 176.600 0.002 0.000 1.046 254 K CA 1.475 57.765 56.287 0.004 0.000 0.933 254 K CB -0.224 32.282 32.500 0.010 0.000 0.728 254 K HN 0.358 nan 8.250 nan 0.000 0.454 255 A N -0.286 122.537 122.820 0.005 0.000 2.169 255 A HA 0.176 4.496 4.320 -0.000 0.000 0.212 255 A C 1.412 178.993 177.584 -0.004 0.000 1.153 255 A CA 0.978 53.018 52.037 0.005 0.000 0.756 255 A CB -0.067 18.941 19.000 0.014 0.000 0.813 255 A HN 0.402 nan 8.150 nan 0.000 0.471 256 G N -2.372 106.419 108.800 -0.016 0.000 2.175 256 G HA2 0.193 4.153 3.960 -0.000 0.000 0.182 256 G HA3 0.193 4.153 3.960 -0.000 0.000 0.182 256 G C 0.332 175.200 174.900 -0.052 0.000 1.003 256 G CA 0.038 45.118 45.100 -0.033 0.000 0.666 256 G HN 1.445 nan 8.290 nan 0.000 0.506 257 A N 0.359 123.149 122.820 -0.050 0.000 2.477 257 A HA 0.680 5.000 4.320 -0.000 0.000 0.246 257 A C 1.401 178.896 177.584 -0.148 0.000 1.078 257 A CA 1.170 53.154 52.037 -0.087 0.000 0.770 257 A CB 0.520 19.492 19.000 -0.047 0.000 1.011 257 A HN 0.883 nan 8.150 nan 0.000 0.494 258 S N 0.752 116.297 115.700 -0.258 0.000 2.575 258 S HA 0.379 4.849 4.470 -0.000 0.000 0.215 258 S C 0.767 175.077 174.600 -0.483 0.000 0.966 258 S CA 0.629 58.635 58.200 -0.323 0.000 0.911 258 S CB 0.043 63.047 63.200 -0.327 0.000 0.780 258 S HN 1.359 nan 8.310 nan 0.000 0.514 259 G N 0.666 109.111 108.800 -0.592 0.000 2.632 259 G HA2 0.532 4.492 3.960 -0.000 0.000 0.292 259 G HA3 0.532 4.492 3.960 -0.000 0.000 0.292 259 G C -1.754 173.129 174.900 -0.028 0.000 1.465 259 G CA -0.634 44.159 45.100 -0.512 0.000 0.824 259 G HN 0.047 nan 8.290 nan 0.000 0.509 260 I N 0.831 121.548 120.570 0.245 0.000 2.404 260 I HA 0.400 4.570 4.170 -0.000 0.000 0.293 260 I C -1.019 175.394 176.117 0.493 0.000 0.992 260 I CA -1.012 60.487 61.300 0.332 0.000 1.149 260 I CB 1.777 39.903 38.000 0.209 0.000 1.315 260 I HN 0.572 nan 8.210 nan 0.000 0.446 261 W N 7.987 129.454 121.300 0.277 0.000 2.322 261 W HA 0.433 5.093 4.660 -0.000 0.000 0.321 261 W C -1.211 175.378 176.519 0.116 0.000 0.991 261 W CA -0.822 56.635 57.345 0.186 0.000 1.448 261 W CB 1.314 30.849 29.460 0.125 0.000 1.239 261 W HN 0.089 nan 8.180 nan 0.000 0.399 262 V N 5.881 126.011 119.914 0.360 0.000 2.470 262 V HA 0.352 4.472 4.120 -0.000 0.000 0.276 262 V C 0.329 176.521 176.094 0.164 0.000 1.040 262 V CA 0.453 62.917 62.300 0.273 0.000 1.008 262 V CB 0.759 32.779 31.823 0.330 0.000 0.990 262 V HN 0.496 nan 8.190 nan 0.000 0.477 263 S N 3.491 119.271 115.700 0.134 0.000 2.558 263 S HA 0.409 4.879 4.470 -0.000 0.000 0.277 263 S C -0.318 174.315 174.600 0.056 0.000 1.143 263 S CA -0.508 57.719 58.200 0.045 0.000 0.865 263 S CB 1.523 64.808 63.200 0.143 0.000 1.102 263 S HN 0.900 nan 8.310 nan 0.000 0.454 264 N N 1.754 120.472 118.700 0.030 0.000 2.291 264 N HA 0.197 4.937 4.740 -0.000 0.000 0.244 264 N C -0.119 175.477 175.510 0.143 0.000 1.216 264 N CA 0.197 53.294 53.050 0.079 0.000 0.879 264 N CB -0.580 37.941 38.487 0.057 0.000 1.167 264 N HN 0.913 nan 8.380 nan 0.000 0.515 265 H N -0.033 119.028 119.070 -0.015 0.000 2.973 265 H HA -0.069 4.487 4.556 -0.000 0.000 0.285 265 H C 0.953 176.261 175.328 -0.033 0.000 1.277 265 H CA 0.679 56.716 56.048 -0.018 0.000 1.137 265 H CB -1.350 28.410 29.762 -0.002 0.000 1.326 265 H HN 0.606 nan 8.280 nan 0.000 0.398 266 G N -0.157 108.664 108.800 0.036 0.000 2.283 266 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.280 266 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.280 266 G C 1.037 175.956 174.900 0.032 0.000 1.029 266 G CA 1.198 46.304 45.100 0.010 0.000 0.840 266 G HN 2.010 nan 8.290 nan 0.000 0.505 267 A N -2.120 120.732 122.820 0.053 0.000 2.816 267 A HA -0.294 4.026 4.320 -0.000 0.000 0.270 267 A C 1.680 179.292 177.584 0.047 0.000 1.413 267 A CA 2.413 54.484 52.037 0.056 0.000 0.866 267 A CB -1.556 17.474 19.000 0.049 0.000 1.032 267 A HN 1.143 nan 8.150 nan 0.000 0.642 268 R N -1.229 119.292 120.500 0.035 0.000 2.317 268 R HA 0.120 4.460 4.340 -0.000 0.000 0.208 268 R C 1.672 177.890 176.300 -0.138 0.000 0.914 268 R CA 0.689 56.765 56.100 -0.040 0.000 1.060 268 R CB 0.070 30.360 30.300 -0.017 0.000 1.015 268 R HN 0.673 nan 8.270 nan 0.000 0.498 269 Q N 0.283 120.017 119.800 -0.110 0.000 3.074 269 Q HA 0.179 4.519 4.340 -0.000 0.000 0.231 269 Q C 0.061 176.033 176.000 -0.047 0.000 1.167 269 Q CA -0.444 55.260 55.803 -0.165 0.000 0.313 269 Q CB -0.633 27.980 28.738 -0.208 0.000 5.795 269 Q HN 0.059 nan 8.270 nan 0.000 0.323 270 L N 1.819 123.037 121.223 -0.007 0.000 2.462 270 L HA 0.098 4.438 4.340 -0.000 0.000 0.272 270 L C -0.629 176.305 176.870 0.106 0.000 1.166 270 L CA 0.170 55.035 54.840 0.041 0.000 0.880 270 L CB -0.129 41.947 42.059 0.028 0.000 1.142 270 L HN 0.270 nan 8.230 nan 0.000 0.473 271 Y N 4.376 124.681 120.300 0.008 0.000 2.316 271 Y HA 0.229 4.779 4.550 -0.000 0.000 0.324 271 Y C 0.964 176.901 175.900 0.062 0.000 1.267 271 Y CA 0.020 58.146 58.100 0.044 0.000 1.311 271 Y CB 0.611 39.086 38.460 0.025 0.000 1.267 271 Y HN 0.886 nan 8.280 nan 0.000 0.516 272 E N 0.824 120.458 120.200 -0.943 0.000 2.513 272 E HA -0.232 4.118 4.350 -0.000 0.000 0.257 272 E C -1.342 175.141 176.600 -0.195 0.000 1.098 272 E CA 0.364 56.355 56.400 -0.681 0.000 0.752 272 E CB -1.148 28.178 29.700 -0.624 0.000 1.324 272 E HN 0.714 nan 8.360 nan 0.000 0.403 273 A N 0.652 123.439 122.820 -0.055 0.000 2.288 273 A HA 0.785 5.105 4.320 -0.000 0.000 0.328 273 A C -2.352 175.296 177.584 0.106 0.000 1.123 273 A CA -1.174 50.881 52.037 0.031 0.000 0.861 273 A CB 0.787 19.807 19.000 0.033 0.000 1.272 273 A HN 0.091 nan 8.150 nan 0.000 0.490 274 P HA 0.190 nan 4.420 nan 0.000 0.270 274 P C 0.392 177.715 177.300 0.039 0.000 1.223 274 P CA 0.240 63.392 63.100 0.086 0.000 0.785 274 P CB 0.214 31.947 31.700 0.055 0.000 0.923 275 G N 0.571 109.366 108.800 -0.008 0.000 2.353 275 G HA2 0.024 3.984 3.960 -0.000 0.000 0.239 275 G HA3 0.024 3.984 3.960 -0.000 0.000 0.239 275 G C 1.262 176.156 174.900 -0.009 0.000 1.295 275 G CA -0.055 45.008 45.100 -0.061 0.000 0.884 275 G HN 0.514 nan 8.290 nan 0.000 0.537 276 S N 1.912 117.624 115.700 0.020 0.000 2.368 276 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 276 S C 1.987 176.771 174.600 0.307 0.000 1.030 276 S CA 1.497 59.770 58.200 0.122 0.000 0.999 276 S CB -0.385 62.834 63.200 0.032 0.000 0.844 276 S HN 0.617 nan 8.310 nan 0.000 0.459 277 F N 2.818 122.773 119.950 0.008 0.000 2.161 277 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 277 F C 1.855 177.547 175.800 -0.180 0.000 1.089 277 F CA 1.819 59.647 58.000 -0.288 0.000 1.282 277 F CB -0.794 37.605 39.000 -1.002 0.000 1.010 277 F HN 0.217 nan 8.300 nan 0.000 0.485 278 D N -0.498 119.743 120.400 -0.264 0.000 2.263 278 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 278 D C 2.345 178.527 176.300 -0.197 0.000 0.971 278 D CA 1.831 55.672 54.000 -0.265 0.000 0.867 278 D CB -0.464 40.303 40.800 -0.054 0.000 0.929 278 D HN 0.486 nan 8.370 nan 0.000 0.492 279 T N -1.572 112.929 114.554 -0.088 0.000 3.054 279 T HA -0.023 4.327 4.350 -0.000 0.000 0.259 279 T C 1.943 176.629 174.700 -0.023 0.000 1.092 279 T CA -0.032 62.048 62.100 -0.033 0.000 1.121 279 T CB -0.162 68.731 68.868 0.043 0.000 0.912 279 T HN -0.013 nan 8.240 nan 0.000 0.489 280 L N 2.755 123.959 121.223 -0.032 0.000 1.989 280 L HA 0.127 4.467 4.340 -0.000 0.000 0.211 280 L C -0.850 175.998 176.870 -0.038 0.000 1.071 280 L CA 1.941 56.794 54.840 0.021 0.000 0.749 280 L CB -1.409 40.633 42.059 -0.029 0.000 0.890 280 L HN 0.117 nan 8.230 nan 0.000 0.431 281 P HA -0.200 nan 4.420 nan 0.000 0.214 281 P C 1.573 178.843 177.300 -0.050 0.000 1.163 281 P CA 2.336 65.380 63.100 -0.092 0.000 0.889 281 P CB -0.274 31.340 31.700 -0.144 0.000 0.790 282 A N -1.285 121.497 122.820 -0.063 0.000 1.969 282 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 282 A C 2.213 179.782 177.584 -0.025 0.000 1.169 282 A CA 1.332 53.338 52.037 -0.053 0.000 0.635 282 A CB -1.578 17.371 19.000 -0.084 0.000 0.810 282 A HN 0.118 nan 8.150 nan 0.000 0.445 283 I N -0.272 120.297 120.570 -0.001 0.000 2.163 283 I HA -0.252 3.918 4.170 -0.000 0.000 0.240 283 I C 2.981 179.127 176.117 0.047 0.000 1.081 283 I CA 1.088 62.411 61.300 0.038 0.000 1.353 283 I CB -0.369 37.681 38.000 0.082 0.000 1.054 283 I HN 0.323 nan 8.210 nan 0.000 0.407 284 A N 0.305 123.155 122.820 0.049 0.000 1.948 284 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 284 A C 2.181 179.787 177.584 0.036 0.000 1.177 284 A CA 2.049 54.117 52.037 0.052 0.000 0.636 284 A CB -0.661 18.370 19.000 0.052 0.000 0.815 284 A HN 0.482 nan 8.150 nan 0.000 0.449 285 E N -1.267 118.945 120.200 0.019 0.000 2.072 285 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 285 E C 2.293 178.902 176.600 0.015 0.000 0.985 285 E CA 1.193 57.600 56.400 0.012 0.000 0.801 285 E CB -0.085 29.614 29.700 -0.002 0.000 0.750 285 E HN 0.486 nan 8.360 nan 0.000 0.452 286 R N 0.502 121.012 120.500 0.017 0.000 2.092 286 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 286 R C 1.960 178.279 176.300 0.032 0.000 1.119 286 R CA 0.872 56.986 56.100 0.023 0.000 0.970 286 R CB -0.404 29.912 30.300 0.026 0.000 0.864 286 R HN 0.023 nan 8.270 nan 0.000 0.440 287 V N 1.164 121.102 119.914 0.041 0.000 2.427 287 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 287 V C 0.754 176.869 176.094 0.035 0.000 1.051 287 V CA 1.391 63.718 62.300 0.045 0.000 1.048 287 V CB -0.996 30.864 31.823 0.061 0.000 0.666 287 V HN 0.652 nan 8.190 nan 0.000 0.456 288 N N 0.510 119.229 118.700 0.032 0.000 2.714 288 N HA -0.275 4.465 4.740 -0.000 0.000 0.252 288 N C 0.491 176.017 175.510 0.026 0.000 1.014 288 N CA 1.102 54.168 53.050 0.026 0.000 0.735 288 N CB -1.264 37.235 38.487 0.020 0.000 0.924 288 N HN 0.750 nan 8.380 nan 0.000 0.540 289 K N -2.312 118.107 120.400 0.033 0.000 3.104 289 K HA -0.338 3.982 4.320 -0.000 0.000 0.285 289 K C 1.179 177.794 176.600 0.026 0.000 1.136 289 K CA 1.434 57.742 56.287 0.034 0.000 0.842 289 K CB -0.876 31.643 32.500 0.031 0.000 1.217 289 K HN 0.546 nan 8.250 nan 0.000 0.467 290 R N 0.643 121.156 120.500 0.022 0.000 2.075 290 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 290 R C 1.284 177.586 176.300 0.002 0.000 1.126 290 R CA 1.779 57.885 56.100 0.010 0.000 0.963 290 R CB 0.011 30.316 30.300 0.008 0.000 0.858 290 R HN 0.297 nan 8.270 nan 0.000 0.435 291 V N -2.450 117.469 119.914 0.009 0.000 3.040 291 V HA 0.515 4.635 4.120 -0.000 0.000 0.312 291 V C -2.755 173.359 176.094 0.034 0.000 1.115 291 V CA -3.246 59.049 62.300 -0.009 0.000 0.998 291 V CB 2.003 33.798 31.823 -0.046 0.000 1.042 291 V HN -0.138 nan 8.190 nan 0.000 0.433 292 P HA 0.372 nan 4.420 nan 0.000 0.268 292 P C -0.748 176.671 177.300 0.197 0.000 1.208 292 P CA 0.296 63.476 63.100 0.134 0.000 0.777 292 P CB 0.287 32.109 31.700 0.204 0.000 0.875 293 I N 1.476 122.162 120.570 0.194 0.000 2.406 293 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 293 I C -0.371 175.829 176.117 0.139 0.000 0.999 293 I CA -0.989 60.431 61.300 0.201 0.000 1.124 293 I CB 1.873 39.973 38.000 0.166 0.000 1.289 293 I HN -0.043 nan 8.210 nan 0.000 0.441 294 V N 6.355 126.288 119.914 0.032 0.000 2.472 294 V HA 0.408 4.528 4.120 -0.000 0.000 0.290 294 V C -0.625 175.337 176.094 -0.220 0.000 1.037 294 V CA -0.655 61.449 62.300 -0.327 0.000 0.908 294 V CB 1.727 32.873 31.823 -1.129 0.000 0.985 294 V HN 0.496 nan 8.190 nan 0.000 0.454 295 F N 4.806 124.613 119.950 -0.238 0.000 2.532 295 F HA 0.799 5.326 4.527 -0.000 0.000 0.321 295 F C -0.574 175.216 175.800 -0.017 0.000 1.089 295 F CA -0.362 57.614 58.000 -0.039 0.000 0.926 295 F CB 1.808 40.867 39.000 0.099 0.000 1.168 295 F HN 0.718 nan 8.300 nan 0.000 0.459 296 D N 1.043 120.875 120.400 -0.947 0.000 2.677 296 D HA 0.569 5.209 4.640 -0.000 0.000 0.298 296 D C -1.473 174.368 176.300 -0.765 0.000 1.250 296 D CA -0.853 52.781 54.000 -0.609 0.000 0.888 296 D CB 1.598 42.354 40.800 -0.074 0.000 1.397 296 D HN 0.561 nan 8.370 nan 0.000 0.461 297 S N -1.159 114.388 115.700 -0.255 0.000 3.956 297 S HA 0.436 4.906 4.470 -0.000 0.000 0.685 297 S C 0.499 175.138 174.600 0.066 0.000 0.569 297 S CA 0.553 58.691 58.200 -0.103 0.000 1.348 297 S CB -1.549 61.573 63.200 -0.131 0.000 0.726 297 S HN 1.884 nan 8.310 nan 0.000 0.895 298 G N -0.595 108.310 108.800 0.176 0.000 2.205 298 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.180 298 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.180 298 G C -0.046 175.201 174.900 0.580 0.000 1.004 298 G CA -0.277 45.030 45.100 0.345 0.000 0.670 298 G HN 1.438 nan 8.290 nan 0.000 0.496 299 V N 1.982 122.179 119.914 0.472 0.000 2.450 299 V HA 0.376 4.496 4.120 -0.000 0.000 0.281 299 V C 1.335 177.585 176.094 0.260 0.000 1.019 299 V CA 0.314 62.811 62.300 0.328 0.000 1.062 299 V CB 0.994 32.926 31.823 0.182 0.000 0.979 299 V HN 0.350 nan 8.190 nan 0.000 0.477 300 R N 3.678 124.384 120.500 0.343 0.000 2.544 300 R HA 0.357 4.697 4.340 -0.000 0.000 0.303 300 R C 0.436 176.621 176.300 -0.192 0.000 0.939 300 R CA -0.043 56.096 56.100 0.066 0.000 1.102 300 R CB 0.955 31.030 30.300 -0.376 0.000 1.440 300 R HN 0.574 nan 8.270 nan 0.000 0.532 301 R N -1.499 118.777 120.500 -0.373 0.000 2.799 301 R HA 0.390 4.730 4.340 -0.000 0.000 0.270 301 R C 0.870 176.927 176.300 -0.405 0.000 1.010 301 R CA -0.257 55.479 56.100 -0.608 0.000 0.916 301 R CB 1.266 31.003 30.300 -0.939 0.000 1.228 301 R HN -0.002 nan 8.270 nan 0.000 0.469 302 G N 0.674 109.253 108.800 -0.369 0.000 2.440 302 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 302 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 302 G C 0.758 175.537 174.900 -0.202 0.000 1.154 302 G CA 0.884 45.860 45.100 -0.206 0.000 0.767 302 G HN 0.559 nan 8.290 nan 0.000 0.552 303 E N 0.076 120.102 120.200 -0.291 0.000 2.160 303 E HA -0.091 4.258 4.350 -0.000 0.000 0.195 303 E C 2.065 178.525 176.600 -0.235 0.000 0.991 303 E CA 1.115 57.386 56.400 -0.215 0.000 0.810 303 E CB -0.345 29.244 29.700 -0.186 0.000 0.742 303 E HN 0.767 nan 8.360 nan 0.000 0.466 304 H N -0.978 117.755 119.070 -0.561 0.000 2.363 304 H HA -0.016 4.540 4.556 -0.000 0.000 0.301 304 H C 2.042 176.986 175.328 -0.640 0.000 1.074 304 H CA 0.822 56.181 56.048 -1.149 0.000 1.354 304 H CB 0.178 28.943 29.762 -1.662 0.000 1.397 304 H HN -0.017 nan 8.280 nan 0.000 0.516 305 V N 1.423 121.235 119.914 -0.169 0.000 2.287 305 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 305 V C 2.755 178.845 176.094 -0.006 0.000 1.053 305 V CA 1.796 64.088 62.300 -0.014 0.000 1.027 305 V CB -0.962 30.917 31.823 0.093 0.000 0.646 305 V HN 0.540 nan 8.190 nan 0.000 0.447 306 A N -0.319 122.485 122.820 -0.025 0.000 1.883 306 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 306 A C 2.305 179.911 177.584 0.037 0.000 1.186 306 A CA 2.288 54.332 52.037 0.011 0.000 0.624 306 A CB -0.539 18.465 19.000 0.005 0.000 0.822 306 A HN 0.539 nan 8.150 nan 0.000 0.444 307 K N -0.456 119.949 120.400 0.008 0.000 2.063 307 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 307 K C 2.306 179.006 176.600 0.167 0.000 1.048 307 K CA 1.273 57.614 56.287 0.089 0.000 0.928 307 K CB -0.344 32.161 32.500 0.008 0.000 0.713 307 K HN 0.464 nan 8.250 nan 0.000 0.442 308 A N 0.796 123.664 122.820 0.081 0.000 1.877 308 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 308 A C 2.032 179.672 177.584 0.093 0.000 1.186 308 A CA 1.353 53.426 52.037 0.060 0.000 0.620 308 A CB -0.533 18.438 19.000 -0.049 0.000 0.822 308 A HN 0.118 nan 8.150 nan 0.000 0.443 309 L N -0.356 120.918 121.223 0.086 0.000 2.046 309 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 309 L C 2.939 179.865 176.870 0.093 0.000 1.077 309 L CA 1.874 56.764 54.840 0.084 0.000 0.747 309 L CB -0.769 41.332 42.059 0.069 0.000 0.896 309 L HN 0.385 nan 8.230 nan 0.000 0.432 310 A N -2.057 120.829 122.820 0.110 0.000 2.070 310 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 310 A C 2.349 180.009 177.584 0.127 0.000 1.159 310 A CA 1.788 53.896 52.037 0.119 0.000 0.656 310 A CB -0.417 18.666 19.000 0.139 0.000 0.800 310 A HN 0.405 nan 8.150 nan 0.000 0.453 311 S N -2.420 113.370 115.700 0.150 0.000 2.524 311 S HA 0.404 4.874 4.470 -0.000 0.000 0.215 311 S C 1.223 175.867 174.600 0.073 0.000 0.986 311 S CA 0.668 58.942 58.200 0.123 0.000 0.911 311 S CB 0.600 63.920 63.200 0.199 0.000 0.805 311 S HN 1.343 nan 8.310 nan 0.000 0.501 312 G N 0.746 109.595 108.800 0.082 0.000 2.370 312 G HA2 0.051 4.011 3.960 -0.000 0.000 0.174 312 G HA3 0.051 4.011 3.960 -0.000 0.000 0.174 312 G C 0.078 175.034 174.900 0.092 0.000 1.002 312 G CA -0.232 44.913 45.100 0.075 0.000 0.730 312 G HN 0.646 nan 8.290 nan 0.000 0.497 313 A N 0.214 123.095 122.820 0.101 0.000 2.304 313 A HA 0.659 4.978 4.320 -0.000 0.000 0.271 313 A C 0.881 178.525 177.584 0.099 0.000 1.091 313 A CA 0.518 52.628 52.037 0.121 0.000 0.812 313 A CB 0.566 19.659 19.000 0.156 0.000 1.056 313 A HN 0.084 nan 8.150 nan 0.000 0.489 314 D N -0.849 119.609 120.400 0.098 0.000 2.323 314 D HA 0.147 4.787 4.640 -0.000 0.000 0.218 314 D C 0.576 176.914 176.300 0.064 0.000 0.973 314 D CA 1.696 55.747 54.000 0.084 0.000 0.890 314 D CB 0.525 41.387 40.800 0.103 0.000 1.011 314 D HN 0.512 nan 8.370 nan 0.000 0.499 315 V N -1.219 118.724 119.914 0.049 0.000 3.159 315 V HA 0.667 4.787 4.120 -0.000 0.000 0.308 315 V C -0.435 175.666 176.094 0.012 0.000 1.190 315 V CA -1.080 61.227 62.300 0.012 0.000 1.037 315 V CB 2.123 33.925 31.823 -0.035 0.000 1.060 315 V HN -0.110 nan 8.190 nan 0.000 0.437 316 V N -0.598 119.339 119.914 0.038 0.000 2.769 316 V HA 1.051 5.171 4.120 -0.000 0.000 0.312 316 V C 0.238 176.298 176.094 -0.057 0.000 1.058 316 V CA -0.234 62.107 62.300 0.069 0.000 0.952 316 V CB 1.207 33.135 31.823 0.175 0.000 1.019 316 V HN 2.051 nan 8.190 nan 0.000 0.445 317 A N 4.069 126.823 122.820 -0.109 0.000 2.330 317 A HA 0.884 5.204 4.320 -0.000 0.000 0.327 317 A C -0.657 176.866 177.584 -0.102 0.000 1.155 317 A CA -0.798 51.174 52.037 -0.109 0.000 0.803 317 A CB 1.014 19.992 19.000 -0.037 0.000 1.208 317 A HN 0.968 nan 8.150 nan 0.000 0.477 318 L N 2.124 123.244 121.223 -0.171 0.000 2.331 318 L HA 0.725 5.065 4.340 -0.000 0.000 0.275 318 L C 1.054 177.811 176.870 -0.189 0.000 1.022 318 L CA -0.210 54.463 54.840 -0.278 0.000 0.812 318 L CB 1.969 43.705 42.059 -0.540 0.000 1.257 318 L HN 0.909 nan 8.230 nan 0.000 0.435 319 G N 0.589 109.269 108.800 -0.201 0.000 2.673 319 G HA2 0.146 4.106 3.960 -0.000 0.000 0.185 319 G HA3 0.146 4.106 3.960 -0.000 0.000 0.185 319 G C 1.034 175.756 174.900 -0.295 0.000 1.731 319 G CA -0.229 44.749 45.100 -0.203 0.000 0.788 319 G HN 0.498 nan 8.290 nan 0.000 0.793 320 R N 1.199 121.496 120.500 -0.339 0.000 2.094 320 R HA -0.083 4.257 4.340 -0.000 0.000 0.239 320 R C -0.183 175.668 176.300 -0.749 0.000 1.137 320 R CA 2.328 58.054 56.100 -0.624 0.000 0.943 320 R CB -0.997 28.974 30.300 -0.549 0.000 0.850 320 R HN 0.297 nan 8.270 nan 0.000 0.433 321 P HA -0.132 nan 4.420 nan 0.000 0.216 321 P C 1.447 178.690 177.300 -0.095 0.000 1.150 321 P CA 1.285 64.326 63.100 -0.098 0.000 0.843 321 P CB -0.061 31.670 31.700 0.052 0.000 0.787 322 V N 0.293 120.106 119.914 -0.168 0.000 2.307 322 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 322 V C 2.731 178.747 176.094 -0.129 0.000 1.045 322 V CA 1.438 63.660 62.300 -0.130 0.000 1.024 322 V CB -1.181 30.548 31.823 -0.158 0.000 0.651 322 V HN 0.035 nan 8.190 nan 0.000 0.449 323 L N -1.256 119.816 121.223 -0.252 0.000 2.201 323 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 323 L C 2.492 179.354 176.870 -0.013 0.000 1.105 323 L CA 1.498 56.212 54.840 -0.210 0.000 0.775 323 L CB -0.684 41.171 42.059 -0.340 0.000 0.913 323 L HN 0.293 nan 8.230 nan 0.000 0.440 324 F N 0.524 120.469 119.950 -0.008 0.000 2.163 324 F HA -0.017 4.510 4.527 -0.000 0.000 0.297 324 F C 2.596 178.404 175.800 0.013 0.000 1.094 324 F CA 0.821 58.841 58.000 0.034 0.000 1.290 324 F CB -1.604 37.412 39.000 0.026 0.000 1.017 324 F HN 0.003 nan 8.300 nan 0.000 0.483 325 G N 0.229 109.126 108.800 0.161 0.000 2.446 325 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 325 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 325 G C 1.779 176.692 174.900 0.022 0.000 1.168 325 G CA 1.054 46.189 45.100 0.058 0.000 0.771 325 G HN 0.343 nan 8.290 nan 0.000 0.551 326 L N 1.238 122.470 121.223 0.016 0.000 2.046 326 L HA 0.145 4.485 4.340 -0.000 0.000 0.208 326 L C 3.081 179.948 176.870 -0.005 0.000 1.077 326 L CA 2.166 56.982 54.840 -0.041 0.000 0.747 326 L CB -0.550 41.513 42.059 0.005 0.000 0.896 326 L HN 0.231 nan 8.230 nan 0.000 0.432 327 A N -0.864 122.049 122.820 0.155 0.000 2.024 327 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 327 A C 2.206 179.917 177.584 0.211 0.000 1.164 327 A CA 1.927 54.121 52.037 0.262 0.000 0.643 327 A CB -0.748 18.430 19.000 0.297 0.000 0.806 327 A HN 0.526 nan 8.150 nan 0.000 0.451 328 L N -2.258 119.033 121.223 0.113 0.000 2.307 328 L HA 0.197 4.537 4.340 -0.000 0.000 0.211 328 L C 1.493 178.375 176.870 0.021 0.000 1.099 328 L CA 0.763 55.641 54.840 0.063 0.000 0.816 328 L CB 0.217 42.297 42.059 0.036 0.000 0.952 328 L HN 0.502 nan 8.230 nan 0.000 0.455 329 G N -0.835 107.937 108.800 -0.046 0.000 5.374 329 G HA2 0.402 4.362 3.960 -0.000 0.000 0.198 329 G HA3 0.402 4.362 3.960 -0.000 0.000 0.198 329 G C 0.463 175.180 174.900 -0.305 0.000 0.812 329 G CA 0.019 45.043 45.100 -0.127 0.000 0.614 329 G HN 0.341 nan 8.290 nan 0.000 0.357 330 G N 0.923 109.392 108.800 -0.552 0.000 2.581 330 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.291 330 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.291 330 G C 1.414 176.113 174.900 -0.334 0.000 1.277 330 G CA 0.936 45.543 45.100 -0.821 0.000 0.959 330 G HN 1.284 nan 8.290 nan 0.000 0.554 331 W N 0.480 121.637 121.300 -0.238 0.000 2.350 331 W HA -0.096 4.564 4.660 -0.000 0.000 0.289 331 W C 2.043 178.506 176.519 -0.093 0.000 1.215 331 W CA 1.671 58.948 57.345 -0.114 0.000 1.236 331 W CB -0.737 28.679 29.460 -0.073 0.000 1.130 331 W HN 0.688 nan 8.180 nan 0.000 0.541 332 Q N 0.775 119.894 119.800 -1.135 0.000 2.083 332 Q HA -0.036 4.304 4.340 -0.000 0.000 0.198 332 Q C 2.832 178.522 176.000 -0.516 0.000 0.969 332 Q CA 1.805 56.796 55.803 -1.354 0.000 0.838 332 Q CB -0.771 26.717 28.738 -2.083 0.000 0.900 332 Q HN 0.429 nan 8.270 nan 0.000 0.436 333 G N 0.880 109.462 108.800 -0.364 0.000 2.440 333 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 333 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 333 G C 1.486 176.365 174.900 -0.035 0.000 1.154 333 G CA 0.968 45.988 45.100 -0.133 0.000 0.767 333 G HN 0.420 nan 8.290 nan 0.000 0.552 334 A N -0.142 122.664 122.820 -0.022 0.000 1.898 334 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 334 A C 2.190 179.832 177.584 0.096 0.000 1.181 334 A CA 1.644 53.705 52.037 0.039 0.000 0.620 334 A CB -0.693 18.348 19.000 0.068 0.000 0.819 334 A HN 0.465 nan 8.150 nan 0.000 0.442 335 Y N 1.565 121.911 120.300 0.076 0.000 2.128 335 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 335 Y C 2.722 178.725 175.900 0.171 0.000 1.154 335 Y CA 2.001 60.211 58.100 0.183 0.000 1.149 335 Y CB -0.331 38.304 38.460 0.291 0.000 0.976 335 Y HN 0.324 nan 8.280 nan 0.000 0.505 336 S N -0.707 115.147 115.700 0.257 0.000 2.400 336 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 336 S C 2.056 176.687 174.600 0.052 0.000 1.025 336 S CA 1.422 59.729 58.200 0.178 0.000 0.993 336 S CB -0.690 62.621 63.200 0.185 0.000 0.808 336 S HN 0.345 nan 8.310 nan 0.000 0.478 337 V N 1.870 121.792 119.914 0.013 0.000 2.379 337 V HA -0.086 4.034 4.120 -0.000 0.000 0.245 337 V C 2.169 178.301 176.094 0.062 0.000 1.044 337 V CA 1.310 63.622 62.300 0.019 0.000 1.036 337 V CB -0.695 31.137 31.823 0.014 0.000 0.664 337 V HN 0.412 nan 8.190 nan 0.000 0.453 338 L N 0.093 121.227 121.223 -0.148 0.000 2.046 338 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 338 L C 2.401 179.073 176.870 -0.331 0.000 1.077 338 L CA 2.116 56.691 54.840 -0.442 0.000 0.747 338 L CB -0.660 40.952 42.059 -0.745 0.000 0.896 338 L HN 0.402 nan 8.230 nan 0.000 0.432 339 D N -0.731 119.540 120.400 -0.215 0.000 2.117 339 D HA -0.286 4.354 4.640 -0.000 0.000 0.197 339 D C 2.063 178.408 176.300 0.076 0.000 0.987 339 D CA 1.228 55.235 54.000 0.012 0.000 0.829 339 D CB -0.111 40.658 40.800 -0.052 0.000 0.961 339 D HN 0.321 nan 8.370 nan 0.000 0.460 340 Y N -0.243 120.009 120.300 -0.080 0.000 2.128 340 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 340 Y C 1.878 177.666 175.900 -0.185 0.000 1.154 340 Y CA 1.800 59.809 58.100 -0.151 0.000 1.149 340 Y CB -0.643 37.667 38.460 -0.248 0.000 0.976 340 Y HN 0.002 nan 8.280 nan 0.000 0.505 341 F N 0.427 120.247 119.950 -0.216 0.000 2.134 341 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 341 F C 2.813 178.551 175.800 -0.104 0.000 1.097 341 F CA 1.908 59.694 58.000 -0.356 0.000 1.264 341 F CB -0.605 37.953 39.000 -0.737 0.000 1.001 341 F HN 0.140 nan 8.300 nan 0.000 0.479 342 Q N 1.141 121.144 119.800 0.338 0.000 2.061 342 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 342 Q C 1.972 178.046 176.000 0.122 0.000 0.984 342 Q CA 1.739 57.777 55.803 0.391 0.000 0.846 342 Q CB -0.173 28.892 28.738 0.545 0.000 0.902 342 Q HN 0.391 nan 8.270 nan 0.000 0.421 343 K N -0.004 120.399 120.400 0.005 0.000 2.228 343 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 343 K C 1.702 178.191 176.600 -0.185 0.000 1.051 343 K CA 1.058 57.300 56.287 -0.075 0.000 0.960 343 K CB 0.041 32.495 32.500 -0.076 0.000 0.743 343 K HN 0.125 nan 8.250 nan 0.000 0.458 344 D N 0.775 120.961 120.400 -0.356 0.000 2.123 344 D HA -0.119 4.520 4.640 -0.000 0.000 0.200 344 D C 1.666 177.832 176.300 -0.224 0.000 0.976 344 D CA 0.510 54.245 54.000 -0.441 0.000 0.831 344 D CB 0.084 40.381 40.800 -0.839 0.000 0.974 344 D HN -0.070 nan 8.370 nan 0.000 0.469 345 L N 0.496 121.653 121.223 -0.110 0.000 2.012 345 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 345 L C 2.194 179.050 176.870 -0.025 0.000 1.073 345 L CA 1.844 56.672 54.840 -0.020 0.000 0.748 345 L CB -1.205 40.910 42.059 0.094 0.000 0.891 345 L HN 0.037 nan 8.230 nan 0.000 0.431 346 T N -0.309 114.233 114.554 -0.020 0.000 2.699 346 T HA -0.280 4.070 4.350 -0.000 0.000 0.268 346 T C 1.999 176.679 174.700 -0.034 0.000 1.036 346 T CA 1.809 63.897 62.100 -0.019 0.000 1.147 346 T CB -0.311 68.548 68.868 -0.014 0.000 0.862 346 T HN 0.371 nan 8.240 nan 0.000 0.446 347 R N 0.578 121.042 120.500 -0.060 0.000 2.081 347 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 347 R C 2.317 178.587 176.300 -0.049 0.000 1.131 347 R CA 1.284 57.348 56.100 -0.060 0.000 0.960 347 R CB -0.477 29.772 30.300 -0.086 0.000 0.856 347 R HN 0.270 nan 8.270 nan 0.000 0.436 348 V N 1.305 121.185 119.914 -0.058 0.000 2.427 348 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 348 V C 2.432 178.516 176.094 -0.016 0.000 1.051 348 V CA 1.853 64.127 62.300 -0.043 0.000 1.048 348 V CB -0.369 31.418 31.823 -0.060 0.000 0.666 348 V HN 0.380 nan 8.190 nan 0.000 0.456 349 M N -0.670 118.922 119.600 -0.012 0.000 2.086 349 M HA -0.228 4.252 4.480 -0.000 0.000 0.261 349 M C 2.389 178.690 176.300 0.001 0.000 1.067 349 M CA 2.007 57.307 55.300 0.001 0.000 1.116 349 M CB -0.473 32.129 32.600 0.003 0.000 1.348 349 M HN 0.290 nan 8.290 nan 0.000 0.407 350 Q N 1.099 120.895 119.800 -0.007 0.000 2.061 350 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 350 Q C 1.700 177.699 176.000 -0.002 0.000 0.984 350 Q CA 1.824 57.624 55.803 -0.006 0.000 0.846 350 Q CB -0.438 28.292 28.738 -0.013 0.000 0.902 350 Q HN 0.554 nan 8.270 nan 0.000 0.421 351 L N -0.297 120.923 121.223 -0.004 0.000 2.313 351 L HA -0.014 4.326 4.340 -0.000 0.000 0.214 351 L C 1.942 178.823 176.870 0.019 0.000 1.119 351 L CA 1.441 56.282 54.840 0.001 0.000 0.809 351 L CB -0.544 41.509 42.059 -0.009 0.000 0.933 351 L HN 0.389 nan 8.230 nan 0.000 0.449 352 T N -4.210 110.359 114.554 0.024 0.000 3.060 352 T HA 0.252 4.602 4.350 -0.000 0.000 0.249 352 T C 1.280 176.005 174.700 0.041 0.000 1.079 352 T CA 0.400 62.529 62.100 0.047 0.000 1.013 352 T CB 0.623 69.524 68.868 0.056 0.000 0.975 352 T HN 0.379 nan 8.240 nan 0.000 0.518 353 G N 1.087 109.903 108.800 0.025 0.000 2.204 353 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.244 353 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.244 353 G C -0.141 174.771 174.900 0.019 0.000 1.062 353 G CA -0.127 44.985 45.100 0.020 0.000 0.798 353 G HN 0.697 nan 8.290 nan 0.000 0.496 354 S N -0.246 115.465 115.700 0.018 0.000 2.498 354 S HA 0.479 4.949 4.470 -0.000 0.000 0.324 354 S C 0.866 175.472 174.600 0.011 0.000 1.071 354 S CA -0.405 57.806 58.200 0.018 0.000 1.113 354 S CB 1.874 65.087 63.200 0.022 0.000 0.976 354 S HN 0.392 nan 8.310 nan 0.000 0.462 355 Q N 3.020 122.825 119.800 0.009 0.000 2.083 355 Q HA -0.003 4.337 4.340 -0.000 0.000 0.198 355 Q C 0.525 176.527 176.000 0.004 0.000 0.969 355 Q CA 1.658 57.464 55.803 0.005 0.000 0.838 355 Q CB 0.138 28.878 28.738 0.004 0.000 0.900 355 Q HN 0.830 nan 8.270 nan 0.000 0.436 356 N N -2.981 115.724 118.700 0.007 0.000 2.761 356 N HA 0.143 4.883 4.740 -0.000 0.000 0.283 356 N C 0.242 175.758 175.510 0.010 0.000 1.377 356 N CA -0.217 52.836 53.050 0.005 0.000 0.791 356 N CB 0.356 38.845 38.487 0.004 0.000 1.540 356 N HN -0.163 nan 8.380 nan 0.000 0.539 357 V N 0.128 120.047 119.914 0.008 0.000 2.626 357 V HA -0.120 3.999 4.120 -0.000 0.000 0.252 357 V C 1.708 177.816 176.094 0.023 0.000 1.067 357 V CA 1.589 63.897 62.300 0.014 0.000 1.081 357 V CB -0.726 31.100 31.823 0.005 0.000 0.686 357 V HN 0.610 nan 8.190 nan 0.000 0.468 358 E N -0.272 119.941 120.200 0.022 0.000 2.208 358 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 358 E C 1.835 178.452 176.600 0.029 0.000 0.988 358 E CA 0.743 57.159 56.400 0.027 0.000 0.828 358 E CB -0.224 29.490 29.700 0.023 0.000 0.763 358 E HN 0.593 nan 8.360 nan 0.000 0.478 359 D N 0.577 120.992 120.400 0.026 0.000 2.117 359 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 359 D C 1.961 178.284 176.300 0.038 0.000 0.982 359 D CA 0.334 54.351 54.000 0.029 0.000 0.828 359 D CB -0.127 40.687 40.800 0.023 0.000 0.967 359 D HN 0.059 nan 8.370 nan 0.000 0.464 360 L N 1.346 122.592 121.223 0.039 0.000 2.021 360 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 360 L C 1.986 178.891 176.870 0.059 0.000 1.074 360 L CA 1.725 56.594 54.840 0.048 0.000 0.760 360 L CB -0.631 41.453 42.059 0.043 0.000 0.889 360 L HN 0.023 nan 8.230 nan 0.000 0.433 361 K N -1.403 119.030 120.400 0.054 0.000 2.442 361 K HA -0.025 4.295 4.320 -0.000 0.000 0.198 361 K C 1.560 178.196 176.600 0.060 0.000 1.042 361 K CA 0.847 57.170 56.287 0.060 0.000 0.958 361 K CB -0.290 32.242 32.500 0.053 0.000 0.766 361 K HN 0.460 nan 8.250 nan 0.000 0.474 362 G N 0.402 109.235 108.800 0.056 0.000 3.324 362 G HA2 0.161 4.121 3.960 -0.000 0.000 0.251 362 G HA3 0.161 4.121 3.960 -0.000 0.000 0.251 362 G C 0.165 175.103 174.900 0.063 0.000 1.072 362 G CA -0.414 44.718 45.100 0.053 0.000 0.787 362 G HN -0.007 nan 8.290 nan 0.000 0.537 363 L N 1.475 122.747 121.223 0.081 0.000 2.426 363 L HA 0.214 4.554 4.340 -0.000 0.000 0.271 363 L C -0.264 176.686 176.870 0.134 0.000 1.169 363 L CA -0.680 54.222 54.840 0.104 0.000 0.836 363 L CB 0.640 42.771 42.059 0.120 0.000 1.112 363 L HN -0.004 nan 8.230 nan 0.000 0.465 364 D N 3.227 123.717 120.400 0.151 0.000 2.414 364 D HA 0.355 4.995 4.640 -0.000 0.000 0.242 364 D C -0.192 176.328 176.300 0.367 0.000 1.129 364 D CA 0.219 54.347 54.000 0.214 0.000 0.885 364 D CB 1.094 41.976 40.800 0.136 0.000 1.198 364 D HN 0.224 nan 8.370 nan 0.000 0.437 365 L N 1.828 123.250 121.223 0.332 0.000 2.346 365 L HA 0.394 4.734 4.340 -0.000 0.000 0.274 365 L C -0.227 176.832 176.870 0.314 0.000 1.007 365 L CA -1.143 53.881 54.840 0.306 0.000 0.818 365 L CB 1.511 43.712 42.059 0.236 0.000 1.284 365 L HN 0.264 nan 8.230 nan 0.000 0.424 366 F N 1.801 121.722 119.950 -0.048 0.000 2.420 366 F HA 0.190 4.717 4.527 -0.000 0.000 0.352 366 F C 0.385 176.202 175.800 0.029 0.000 1.108 366 F CA -0.351 57.586 58.000 -0.106 0.000 1.162 366 F CB 0.790 39.492 39.000 -0.497 0.000 1.118 366 F HN 0.430 nan 8.300 nan 0.000 0.510 367 D N 4.378 124.518 120.400 -0.433 0.000 2.339 367 D HA 0.055 4.695 4.640 -0.000 0.000 0.256 367 D C -0.733 175.384 176.300 -0.306 0.000 1.214 367 D CA 0.138 53.970 54.000 -0.279 0.000 0.877 367 D CB 0.336 40.977 40.800 -0.265 0.000 1.111 367 D HN 0.485 nan 8.370 nan 0.000 0.478 368 N N 4.353 123.085 118.700 0.053 0.000 2.589 368 N HA 0.245 4.985 4.740 -0.000 0.000 0.232 368 N C -1.965 173.571 175.510 0.043 0.000 1.015 368 N CA -1.926 51.245 53.050 0.202 0.000 0.931 368 N CB 1.331 40.093 38.487 0.457 0.000 1.150 368 N HN 0.178 nan 8.380 nan 0.000 0.512 369 P HA -0.050 nan 4.420 nan 0.000 0.233 369 P C 0.384 177.490 177.300 -0.322 0.000 1.167 369 P CA 0.839 63.764 63.100 -0.293 0.000 0.770 369 P CB 0.103 31.536 31.700 -0.445 0.000 0.837 370 Y N 0.452 120.713 120.300 -0.064 0.000 2.395 370 Y HA 0.205 4.755 4.550 -0.000 0.000 0.293 370 Y C 2.043 177.976 175.900 0.055 0.000 1.123 370 Y CA 1.033 59.094 58.100 -0.066 0.000 1.227 370 Y CB -0.852 37.456 38.460 -0.254 0.000 1.012 370 Y HN 0.085 nan 8.280 nan 0.000 0.552 371 G N -0.158 108.805 108.800 0.272 0.000 2.593 371 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.237 371 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.237 371 G C 0.468 175.622 174.900 0.423 0.000 1.312 371 G CA 0.296 45.611 45.100 0.360 0.000 0.896 371 G HN 0.269 nan 8.290 nan 0.000 0.574 372 Y N 0.877 121.339 120.300 0.270 0.000 2.314 372 Y HA 0.133 4.683 4.550 -0.000 0.000 0.293 372 Y C 2.837 178.857 175.900 0.201 0.000 1.129 372 Y CA 2.561 60.786 58.100 0.209 0.000 1.201 372 Y CB 0.121 38.661 38.460 0.134 0.000 0.999 372 Y HN 0.506 nan 8.280 nan 0.000 0.541 373 E N -1.100 119.274 120.200 0.291 0.000 2.385 373 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 373 E C -0.584 176.146 176.600 0.217 0.000 1.013 373 E CA 0.300 56.827 56.400 0.211 0.000 0.866 373 E CB -0.228 29.603 29.700 0.218 0.000 0.832 373 E HN 0.341 nan 8.360 nan 0.000 0.500 374 Y N 0.000 120.347 120.300 0.078 0.000 2.660 374 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 374 Y CA 0.000 58.114 58.100 0.024 0.000 1.940 374 Y CB 0.000 38.426 38.460 -0.057 0.000 1.050 374 Y HN 0.000 nan 8.280 nan 0.000 0.758