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 1bav_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAQHP ELVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTENY GQNPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPNGFAFTH SENRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKNHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.637 177.584 0.088 0.000 1.274 1 A CA 0.000 52.092 52.037 0.092 0.000 0.836 1 A CB 0.000 19.138 19.000 0.230 0.000 0.831 2 R N 0.522 121.062 120.500 0.066 0.000 2.206 2 R HA 0.327 4.667 4.340 0.000 0.000 0.198 2 R C 0.954 177.277 176.300 0.039 0.000 0.986 2 R CA 1.430 57.555 56.100 0.042 0.000 1.029 2 R CB 0.419 30.735 30.300 0.027 0.000 0.966 2 R HN 0.892 nan 8.270 nan 0.000 0.487 3 S N -1.770 113.970 115.700 0.065 0.000 2.588 3 S HA 0.194 4.664 4.470 0.000 0.000 0.275 3 S C 0.642 175.317 174.600 0.126 0.000 1.130 3 S CA -0.266 57.968 58.200 0.058 0.000 0.855 3 S CB 1.459 64.686 63.200 0.045 0.000 1.116 3 S HN 0.252 nan 8.310 nan 0.000 0.472 4 T N 0.582 115.208 114.554 0.121 0.000 3.155 4 T HA 0.066 4.416 4.350 0.000 0.000 0.264 4 T C 0.653 175.552 174.700 0.331 0.000 1.160 4 T CA 1.106 63.353 62.100 0.246 0.000 1.075 4 T CB -0.931 68.061 68.868 0.208 0.000 0.921 4 T HN 0.619 nan 8.240 nan 0.000 0.533 5 N N 0.737 119.572 118.700 0.225 0.000 2.236 5 N HA 0.107 4.847 4.740 0.000 0.000 0.196 5 N C 1.103 176.726 175.510 0.189 0.000 1.114 5 N CA 0.548 53.726 53.050 0.213 0.000 0.859 5 N CB 0.573 39.142 38.487 0.136 0.000 0.982 5 N HN 0.619 nan 8.380 nan 0.000 0.493 6 T N -3.049 111.611 114.554 0.177 0.000 3.091 6 T HA 0.226 4.576 4.350 0.000 0.000 0.277 6 T C -0.031 174.725 174.700 0.094 0.000 0.996 6 T CA -0.538 61.631 62.100 0.116 0.000 0.897 6 T CB -0.495 68.418 68.868 0.075 0.000 1.109 6 T HN -0.019 nan 8.240 nan 0.000 0.534 7 F N 3.607 123.523 119.950 -0.056 0.000 2.443 7 F HA 0.490 5.017 4.527 0.000 0.000 0.353 7 F C 0.377 175.943 175.800 -0.389 0.000 1.101 7 F CA -1.116 56.722 58.000 -0.270 0.000 1.226 7 F CB 0.645 39.389 39.000 -0.428 0.000 1.140 7 F HN 0.009 nan 8.300 nan 0.000 0.557 8 N N 5.371 123.609 118.700 -0.771 0.000 2.439 8 N HA 0.007 4.747 4.740 0.000 0.000 0.243 8 N C -0.098 175.182 175.510 -0.382 0.000 1.088 8 N CA 0.122 52.925 53.050 -0.412 0.000 0.940 8 N CB 0.022 38.327 38.487 -0.304 0.000 1.180 8 N HN 0.582 nan 8.380 nan 0.000 0.505 9 Y N 1.521 121.889 120.300 0.113 0.000 2.546 9 Y HA 0.191 4.741 4.550 0.000 0.000 0.287 9 Y C 1.691 177.619 175.900 0.046 0.000 1.158 9 Y CA 0.309 58.534 58.100 0.209 0.000 1.307 9 Y CB 0.287 38.945 38.460 0.330 0.000 1.036 9 Y HN 0.661 nan 8.280 nan 0.000 0.532 10 A N -0.654 122.196 122.820 0.049 0.000 2.577 10 A HA 0.363 4.683 4.320 0.000 0.000 0.280 10 A C 0.592 178.041 177.584 -0.226 0.000 1.331 10 A CA 0.258 52.247 52.037 -0.080 0.000 0.935 10 A CB -0.210 18.765 19.000 -0.042 0.000 1.082 10 A HN 0.147 nan 8.150 nan 0.000 0.525 11 T N -1.704 112.665 114.554 -0.308 0.000 2.864 11 T HA 0.570 4.920 4.350 0.000 0.000 0.299 11 T C -1.742 172.624 174.700 -0.557 0.000 1.166 11 T CA -0.361 61.472 62.100 -0.446 0.000 1.007 11 T CB 0.724 69.337 68.868 -0.426 0.000 1.219 11 T HN 0.117 nan 8.240 nan 0.000 0.506 12 Y N 2.622 122.786 120.300 -0.227 0.000 2.320 12 Y HA 0.487 5.037 4.550 0.000 0.000 0.334 12 Y C 1.160 176.851 175.900 -0.349 0.000 1.055 12 Y CA -0.528 57.487 58.100 -0.142 0.000 1.143 12 Y CB 0.763 39.278 38.460 0.092 0.000 1.193 12 Y HN 0.522 nan 8.280 nan 0.000 0.477 13 H N 0.162 119.306 119.070 0.123 0.000 2.676 13 H HA 0.423 4.979 4.556 0.000 0.000 0.352 13 H C 0.019 175.341 175.328 -0.011 0.000 1.193 13 H CA -0.497 55.576 56.048 0.041 0.000 1.243 13 H CB 1.852 31.663 29.762 0.082 0.000 1.751 13 H HN 0.645 nan 8.280 nan 0.000 0.567 14 T N -1.816 112.715 114.554 -0.039 0.000 2.849 14 T HA 0.213 4.563 4.350 0.000 0.000 0.276 14 T C 1.610 176.318 174.700 0.013 0.000 0.971 14 T CA -0.892 60.937 62.100 -0.451 0.000 0.949 14 T CB 0.799 69.383 68.868 -0.473 0.000 1.093 14 T HN 0.404 nan 8.240 nan 0.000 0.545 15 L N 0.188 121.398 121.223 -0.022 0.000 1.994 15 L HA -0.114 4.226 4.340 0.000 0.000 0.208 15 L C 2.328 179.096 176.870 -0.171 0.000 1.071 15 L CA 2.057 56.859 54.840 -0.063 0.000 0.745 15 L CB -0.659 41.324 42.059 -0.127 0.000 0.892 15 L HN 0.721 nan 8.230 nan 0.000 0.431 16 D N -0.120 120.235 120.400 -0.076 0.000 2.116 16 D HA -0.234 4.407 4.640 0.000 0.000 0.193 16 D C 2.011 178.367 176.300 0.094 0.000 0.998 16 D CA 1.370 55.390 54.000 0.032 0.000 0.836 16 D CB -0.137 40.682 40.800 0.032 0.000 0.951 16 D HN 0.430 nan 8.370 nan 0.000 0.449 17 E N 0.171 120.420 120.200 0.081 0.000 2.058 17 E HA -0.143 4.207 4.350 0.000 0.000 0.194 17 E C 2.362 179.068 176.600 0.178 0.000 0.997 17 E CA 0.708 57.188 56.400 0.134 0.000 0.801 17 E CB -0.087 29.703 29.700 0.151 0.000 0.746 17 E HN 0.322 nan 8.360 nan 0.000 0.450 18 I N -0.002 120.657 120.570 0.148 0.000 2.353 18 I HA -0.233 3.938 4.170 0.000 0.000 0.248 18 I C 1.988 178.299 176.117 0.323 0.000 1.119 18 I CA 0.717 62.117 61.300 0.167 0.000 1.417 18 I CB -0.183 37.863 38.000 0.076 0.000 1.078 18 I HN 0.138 nan 8.210 nan 0.000 0.421 19 Y N 1.200 121.571 120.300 0.119 0.000 2.242 19 Y HA -0.220 4.330 4.550 0.000 0.000 0.291 19 Y C 2.339 178.251 175.900 0.020 0.000 1.137 19 Y CA 0.844 59.009 58.100 0.108 0.000 1.181 19 Y CB -0.830 37.743 38.460 0.188 0.000 0.989 19 Y HN 0.240 nan 8.280 nan 0.000 0.527 20 D N -0.933 119.592 120.400 0.208 0.000 2.183 20 D HA -0.146 4.494 4.640 0.000 0.000 0.203 20 D C 2.081 178.394 176.300 0.021 0.000 0.969 20 D CA 0.639 54.693 54.000 0.089 0.000 0.842 20 D CB -0.682 40.181 40.800 0.104 0.000 0.957 20 D HN 0.309 nan 8.370 nan 0.000 0.484 21 F N 1.095 120.993 119.950 -0.087 0.000 2.134 21 F HA -0.141 4.386 4.527 0.000 0.000 0.299 21 F C 2.186 177.856 175.800 -0.216 0.000 1.097 21 F CA 1.243 59.085 58.000 -0.263 0.000 1.264 21 F CB -0.294 38.338 39.000 -0.614 0.000 1.001 21 F HN -0.181 nan 8.300 nan 0.000 0.479 22 M N 0.328 119.728 119.600 -0.335 0.000 2.149 22 M HA -0.234 4.246 4.480 0.000 0.000 0.261 22 M C 1.741 177.773 176.300 -0.447 0.000 1.064 22 M CA 1.866 56.903 55.300 -0.439 0.000 1.102 22 M CB -0.555 31.914 32.600 -0.219 0.000 1.369 22 M HN 0.118 nan 8.290 nan 0.000 0.408 23 D N 0.390 120.595 120.400 -0.326 0.000 2.117 23 D HA -0.094 4.546 4.640 0.000 0.000 0.198 23 D C 2.069 178.210 176.300 -0.265 0.000 0.982 23 D CA 1.221 55.062 54.000 -0.267 0.000 0.828 23 D CB -0.328 40.364 40.800 -0.179 0.000 0.967 23 D HN 0.352 nan 8.370 nan 0.000 0.464 24 L N 0.231 121.281 121.223 -0.289 0.000 2.042 24 L HA -0.174 4.166 4.340 0.000 0.000 0.210 24 L C 2.462 179.154 176.870 -0.297 0.000 1.076 24 L CA 0.481 55.172 54.840 -0.250 0.000 0.749 24 L CB -0.393 41.542 42.059 -0.206 0.000 0.893 24 L HN 0.071 nan 8.230 nan 0.000 0.432 25 L N -0.406 120.527 121.223 -0.483 0.000 1.994 25 L HA -0.164 4.176 4.340 0.000 0.000 0.208 25 L C 2.420 179.194 176.870 -0.161 0.000 1.071 25 L CA 1.642 56.279 54.840 -0.338 0.000 0.745 25 L CB -0.399 41.301 42.059 -0.598 0.000 0.892 25 L HN -0.093 nan 8.230 nan 0.000 0.431 26 V N 0.059 119.822 119.914 -0.253 0.000 2.392 26 V HA -0.306 3.815 4.120 0.000 0.000 0.249 26 V C 2.771 178.764 176.094 -0.169 0.000 1.059 26 V CA 1.627 63.803 62.300 -0.207 0.000 1.051 26 V CB -1.332 30.350 31.823 -0.235 0.000 0.658 26 V HN 0.617 nan 8.190 nan 0.000 0.455 27 A N -0.821 121.892 122.820 -0.179 0.000 1.933 27 A HA -0.272 4.048 4.320 0.000 0.000 0.218 27 A C 2.148 179.617 177.584 -0.192 0.000 1.175 27 A CA 1.899 53.841 52.037 -0.159 0.000 0.628 27 A CB -0.372 18.543 19.000 -0.142 0.000 0.814 27 A HN 0.643 nan 8.150 nan 0.000 0.444 28 Q N -1.279 118.360 119.800 -0.268 0.000 2.302 28 Q HA 0.019 4.359 4.340 0.000 0.000 0.202 28 Q C -0.080 175.479 176.000 -0.735 0.000 0.936 28 Q CA 0.777 56.288 55.803 -0.487 0.000 0.886 28 Q CB 0.224 28.602 28.738 -0.599 0.000 0.986 28 Q HN 0.804 nan 8.270 nan 0.000 0.487 29 H N -0.324 118.689 119.070 -0.095 0.000 2.535 29 H HA 0.158 4.715 4.556 0.000 0.000 0.232 29 H C -1.948 173.318 175.328 -0.105 0.000 1.405 29 H CA -1.612 54.392 56.048 -0.073 0.000 1.224 29 H CB 0.690 30.421 29.762 -0.052 0.000 1.763 29 H HN 0.144 nan 8.280 nan 0.000 0.529 30 P HA -0.194 nan 4.420 nan 0.000 0.217 30 P C 1.236 178.500 177.300 -0.061 0.000 1.148 30 P CA 1.296 64.352 63.100 -0.073 0.000 0.828 30 P CB 0.732 32.387 31.700 -0.074 0.000 0.783 31 E N -1.294 118.885 120.200 -0.034 0.000 2.385 31 E HA 0.013 4.363 4.350 0.000 0.000 0.194 31 E C 1.733 178.296 176.600 -0.063 0.000 1.013 31 E CA 0.186 56.563 56.400 -0.038 0.000 0.866 31 E CB -0.662 29.031 29.700 -0.012 0.000 0.832 31 E HN 0.102 nan 8.360 nan 0.000 0.500 32 L N -0.890 120.297 121.223 -0.061 0.000 2.357 32 L HA 0.298 4.639 4.340 0.000 0.000 0.211 32 L C 0.034 176.777 176.870 -0.210 0.000 1.075 32 L CA 0.401 55.175 54.840 -0.109 0.000 0.830 32 L CB 0.943 42.985 42.059 -0.029 0.000 0.996 32 L HN -0.080 nan 8.230 nan 0.000 0.467 33 V N -0.380 119.379 119.914 -0.259 0.000 2.709 33 V HA 0.676 4.796 4.120 0.000 0.000 0.308 33 V C -0.892 175.003 176.094 -0.333 0.000 1.062 33 V CA -0.296 61.717 62.300 -0.479 0.000 0.901 33 V CB 2.131 33.514 31.823 -0.733 0.000 1.003 33 V HN 0.223 nan 8.190 nan 0.000 0.425 34 S N 5.653 121.157 115.700 -0.326 0.000 2.568 34 S HA 0.587 5.057 4.470 0.000 0.000 0.293 34 S C -0.961 173.510 174.600 -0.215 0.000 1.089 34 S CA -0.775 57.298 58.200 -0.212 0.000 0.945 34 S CB 1.840 64.965 63.200 -0.124 0.000 1.077 34 S HN 0.798 nan 8.310 nan 0.000 0.485 35 K N 2.702 122.988 120.400 -0.190 0.000 2.265 35 K HA 0.548 4.868 4.320 0.000 0.000 0.267 35 K C -1.342 175.204 176.600 -0.090 0.000 0.994 35 K CA -0.479 55.686 56.287 -0.203 0.000 0.860 35 K CB 0.370 32.655 32.500 -0.359 0.000 1.099 35 K HN 0.594 nan 8.250 nan 0.000 0.448 36 L N 2.853 124.090 121.223 0.022 0.000 2.330 36 L HA 0.431 4.771 4.340 0.000 0.000 0.271 36 L C -0.224 176.769 176.870 0.204 0.000 1.013 36 L CA -1.006 53.906 54.840 0.119 0.000 0.816 36 L CB 1.816 43.983 42.059 0.181 0.000 1.287 36 L HN 0.626 nan 8.230 nan 0.000 0.435 37 Q N 2.084 121.995 119.800 0.185 0.000 2.394 37 Q HA 0.315 4.655 4.340 0.000 0.000 0.259 37 Q C 0.375 176.417 176.000 0.069 0.000 1.021 37 Q CA -0.352 55.536 55.803 0.141 0.000 0.805 37 Q CB 1.433 30.239 28.738 0.115 0.000 1.226 37 Q HN 0.770 nan 8.270 nan 0.000 0.476 38 I N 0.188 120.771 120.570 0.021 0.000 3.578 38 I HA 0.494 4.665 4.170 0.000 0.000 0.295 38 I C 0.608 176.745 176.117 0.034 0.000 1.280 38 I CA 0.282 61.594 61.300 0.019 0.000 1.347 38 I CB 0.447 38.393 38.000 -0.090 0.000 1.051 38 I HN 0.539 nan 8.210 nan 0.000 0.460 39 G N 0.746 109.546 108.800 -0.001 0.000 2.323 39 G HA2 0.466 4.426 3.960 0.000 0.000 0.291 39 G HA3 0.466 4.426 3.960 0.000 0.000 0.291 39 G C -1.574 173.302 174.900 -0.040 0.000 1.278 39 G CA -1.117 43.980 45.100 -0.005 0.000 0.860 39 G HN 0.145 nan 8.290 nan 0.000 0.504 40 R N -0.119 120.369 120.500 -0.020 0.000 2.673 40 R HA 0.654 4.994 4.340 0.000 0.000 0.281 40 R C 0.565 176.873 176.300 0.013 0.000 0.991 40 R CA -0.249 55.838 56.100 -0.022 0.000 0.896 40 R CB 2.122 32.407 30.300 -0.025 0.000 1.201 40 R HN 0.915 nan 8.270 nan 0.000 0.457 41 S N 0.945 116.667 115.700 0.036 0.000 2.617 41 S HA -0.053 4.417 4.470 0.000 0.000 0.255 41 S C 1.021 175.681 174.600 0.101 0.000 1.318 41 S CA -0.292 57.960 58.200 0.087 0.000 0.978 41 S CB 0.242 63.510 63.200 0.113 0.000 0.961 41 S HN 0.715 nan 8.310 nan 0.000 0.582 42 Y N 0.914 121.225 120.300 0.019 0.000 2.224 42 Y HA -0.032 4.519 4.550 0.000 0.000 0.289 42 Y C 2.071 177.978 175.900 0.012 0.000 1.146 42 Y CA 1.996 60.103 58.100 0.012 0.000 1.182 42 Y CB -0.310 38.157 38.460 0.012 0.000 0.983 42 Y HN 0.786 nan 8.280 nan 0.000 0.524 43 E N -0.720 119.532 120.200 0.086 0.000 2.445 43 E HA 0.150 4.500 4.350 0.000 0.000 0.189 43 E C 1.388 177.977 176.600 -0.019 0.000 1.069 43 E CA 0.455 56.859 56.400 0.007 0.000 0.871 43 E CB -0.148 29.602 29.700 0.084 0.000 0.991 43 E HN 0.674 nan 8.360 nan 0.000 0.481 44 G N 2.077 110.860 108.800 -0.028 0.000 2.199 44 G HA2 -0.326 3.635 3.960 0.000 0.000 0.254 44 G HA3 -0.326 3.635 3.960 0.000 0.000 0.254 44 G C 0.356 175.259 174.900 0.005 0.000 0.982 44 G CA -0.113 44.973 45.100 -0.022 0.000 0.632 44 G HN 0.207 nan 8.290 nan 0.000 0.529 45 R N 1.633 122.155 120.500 0.036 0.000 2.694 45 R HA 0.369 4.709 4.340 0.000 0.000 0.268 45 R C -2.014 174.284 176.300 -0.003 0.000 1.061 45 R CA -0.850 55.285 56.100 0.059 0.000 1.133 45 R CB 0.362 30.733 30.300 0.118 0.000 1.020 45 R HN 0.228 nan 8.270 nan 0.000 0.475 46 P HA 0.081 nan 4.420 nan 0.000 0.275 46 P C -0.526 176.516 177.300 -0.431 0.000 1.228 46 P CA 0.240 63.115 63.100 -0.375 0.000 0.786 46 P CB 0.753 32.000 31.700 -0.755 0.000 0.927 47 I N 3.098 123.438 120.570 -0.384 0.000 2.390 47 I HA 0.243 4.413 4.170 0.000 0.000 0.283 47 I C -0.220 175.761 176.117 -0.226 0.000 1.016 47 I CA -0.773 60.411 61.300 -0.192 0.000 1.151 47 I CB 0.523 38.505 38.000 -0.030 0.000 1.293 47 I HN 0.252 nan 8.210 nan 0.000 0.458 48 Y N 5.295 125.564 120.300 -0.050 0.000 2.419 48 Y HA 0.641 5.191 4.550 0.000 0.000 0.328 48 Y C 0.196 176.083 175.900 -0.022 0.000 1.162 48 Y CA -1.009 57.035 58.100 -0.094 0.000 1.174 48 Y CB 1.620 39.938 38.460 -0.237 0.000 1.228 48 Y HN 0.122 nan 8.280 nan 0.000 0.473 49 V N 3.567 123.586 119.914 0.174 0.000 2.760 49 V HA 0.389 4.509 4.120 0.000 0.000 0.309 49 V C -0.728 175.418 176.094 0.086 0.000 1.077 49 V CA -1.110 61.260 62.300 0.115 0.000 0.910 49 V CB 2.204 34.098 31.823 0.118 0.000 1.008 49 V HN 0.536 nan 8.190 nan 0.000 0.424 50 L N 3.887 125.151 121.223 0.069 0.000 2.282 50 L HA 0.566 4.906 4.340 0.000 0.000 0.288 50 L C 0.034 176.874 176.870 -0.051 0.000 1.033 50 L CA -0.372 54.442 54.840 -0.044 0.000 0.807 50 L CB 1.455 43.504 42.059 -0.016 0.000 1.209 50 L HN 0.605 nan 8.230 nan 0.000 0.423 51 K N 3.672 123.923 120.400 -0.249 0.000 2.240 51 K HA 0.459 4.779 4.320 0.000 0.000 0.271 51 K C -1.411 174.931 176.600 -0.430 0.000 1.018 51 K CA -0.468 55.563 56.287 -0.426 0.000 0.874 51 K CB 0.821 33.039 32.500 -0.469 0.000 1.098 51 K HN 0.235 nan 8.250 nan 0.000 0.458 52 F N 2.158 121.967 119.950 -0.235 0.000 2.427 52 F HA 0.392 4.919 4.527 0.000 0.000 0.346 52 F C 0.413 176.073 175.800 -0.233 0.000 1.120 52 F CA -0.174 57.731 58.000 -0.157 0.000 1.033 52 F CB 2.033 41.007 39.000 -0.043 0.000 1.126 52 F HN 0.445 nan 8.300 nan 0.000 0.462 53 S N 0.644 116.273 115.700 -0.118 0.000 2.567 53 S HA 0.500 4.970 4.470 0.000 0.000 0.270 53 S C 0.062 174.543 174.600 -0.199 0.000 1.152 53 S CA -0.039 58.069 58.200 -0.154 0.000 0.835 53 S CB 1.351 64.475 63.200 -0.126 0.000 1.115 53 S HN 0.728 nan 8.310 nan 0.000 0.459 54 T N -0.439 114.004 114.554 -0.186 0.000 3.004 54 T HA 0.646 4.996 4.350 0.000 0.000 0.266 54 T C 0.836 175.491 174.700 -0.074 0.000 0.986 54 T CA 0.567 62.570 62.100 -0.162 0.000 0.902 54 T CB 0.291 69.041 68.868 -0.198 0.000 1.118 54 T HN 1.522 nan 8.240 nan 0.000 0.522 55 G N -0.826 107.939 108.800 -0.059 0.000 2.317 55 G HA2 0.563 4.523 3.960 0.000 0.000 0.293 55 G HA3 0.563 4.523 3.960 0.000 0.000 0.293 55 G C -0.113 174.776 174.900 -0.019 0.000 1.287 55 G CA 0.006 45.087 45.100 -0.031 0.000 0.850 55 G HN 1.388 nan 8.290 nan 0.000 0.515 56 G N -1.553 107.240 108.800 -0.011 0.000 2.796 56 G HA2 0.320 4.280 3.960 0.000 0.000 0.571 56 G HA3 0.320 4.280 3.960 0.000 0.000 0.571 56 G C 1.010 175.907 174.900 -0.006 0.000 1.370 56 G CA 0.858 45.953 45.100 -0.007 0.000 0.856 56 G HN 2.284 nan 8.290 nan 0.000 0.538 57 S N -1.261 114.431 115.700 -0.012 0.000 2.497 57 S HA 0.351 4.822 4.470 0.000 0.000 0.218 57 S C 0.847 175.426 174.600 -0.036 0.000 1.023 57 S CA 1.161 59.350 58.200 -0.018 0.000 0.913 57 S CB 0.481 63.667 63.200 -0.023 0.000 0.800 57 S HN 1.815 nan 8.310 nan 0.000 0.505 58 N N 0.696 119.369 118.700 -0.046 0.000 3.054 58 N HA 0.189 4.929 4.740 0.000 0.000 0.182 58 N C -0.912 174.573 175.510 -0.042 0.000 1.267 58 N CA -0.222 52.763 53.050 -0.109 0.000 1.495 58 N CB 0.385 38.719 38.487 -0.255 0.000 1.612 58 N HN 0.184 nan 8.380 nan 0.000 0.625 59 R N 0.437 120.955 120.500 0.031 0.000 2.905 59 R HA 0.180 4.520 4.340 0.000 0.000 0.273 59 R C -2.156 174.204 176.300 0.100 0.000 1.033 59 R CA -0.815 55.316 56.100 0.051 0.000 1.182 59 R CB -0.098 30.228 30.300 0.045 0.000 1.097 59 R HN 0.221 nan 8.270 nan 0.000 0.504 60 P HA 0.059 nan 4.420 nan 0.000 0.272 60 P C -1.232 176.110 177.300 0.071 0.000 1.223 60 P CA 0.373 63.519 63.100 0.076 0.000 0.784 60 P CB 1.048 32.795 31.700 0.077 0.000 0.923 61 A N 2.264 125.079 122.820 -0.008 0.000 2.524 61 A HA 0.799 5.120 4.320 0.000 0.000 0.286 61 A C -1.234 176.549 177.584 0.332 0.000 1.203 61 A CA -0.664 51.413 52.037 0.066 0.000 0.736 61 A CB 1.007 19.901 19.000 -0.178 0.000 1.322 61 A HN 0.412 nan 8.150 nan 0.000 0.424 62 I N 0.970 121.848 120.570 0.513 0.000 2.418 62 I HA 0.265 4.435 4.170 0.000 0.000 0.287 62 I C -0.847 175.738 176.117 0.780 0.000 1.008 62 I CA -0.221 61.431 61.300 0.586 0.000 1.104 62 I CB 1.413 39.623 38.000 0.351 0.000 1.264 62 I HN 0.753 nan 8.210 nan 0.000 0.438 63 W N 8.647 130.271 121.300 0.539 0.000 2.417 63 W HA 0.676 5.336 4.660 0.000 0.000 0.317 63 W C -1.669 174.911 176.519 0.101 0.000 1.121 63 W CA -0.591 56.901 57.345 0.246 0.000 1.208 63 W CB 1.349 30.646 29.460 -0.272 0.000 1.253 63 W HN 0.325 nan 8.180 nan 0.000 0.533 64 I N 5.493 125.689 120.570 -0.623 0.000 2.529 64 I HA 0.082 4.252 4.170 0.000 0.000 0.284 64 I C -1.114 174.656 176.117 -0.578 0.000 1.088 64 I CA -0.561 60.525 61.300 -0.357 0.000 1.062 64 I CB 1.845 39.849 38.000 0.007 0.000 1.218 64 I HN 0.310 nan 8.210 nan 0.000 0.442 65 D N 6.926 127.135 120.400 -0.318 0.000 2.350 65 D HA 0.774 5.415 4.640 0.000 0.000 0.245 65 D C -1.095 175.244 176.300 0.065 0.000 1.036 65 D CA -0.451 53.493 54.000 -0.095 0.000 0.848 65 D CB 1.985 42.933 40.800 0.246 0.000 1.307 65 D HN 0.243 nan 8.370 nan 0.000 0.469 66 L N 1.207 122.462 121.223 0.053 0.000 2.388 66 L HA 0.745 5.085 4.340 0.000 0.000 0.264 66 L C 0.990 177.879 176.870 0.032 0.000 0.998 66 L CA -0.579 54.293 54.840 0.054 0.000 0.817 66 L CB 2.280 44.357 42.059 0.029 0.000 1.338 66 L HN 0.847 nan 8.230 nan 0.000 0.414 67 G N 1.500 110.308 108.800 0.014 0.000 2.149 67 G HA2 -0.267 3.693 3.960 0.000 0.000 0.235 67 G HA3 -0.267 3.693 3.960 0.000 0.000 0.235 67 G C 0.682 175.608 174.900 0.043 0.000 1.018 67 G CA 0.448 45.569 45.100 0.036 0.000 0.728 67 G HN 0.691 nan 8.290 nan 0.000 0.508 68 I N -0.527 120.015 120.570 -0.046 0.000 2.614 68 I HA 0.055 4.225 4.170 0.000 0.000 0.258 68 I C 0.986 177.073 176.117 -0.050 0.000 1.189 68 I CA 0.754 62.045 61.300 -0.016 0.000 1.462 68 I CB 0.120 38.133 38.000 0.022 0.000 1.092 68 I HN 0.431 nan 8.210 nan 0.000 0.442 69 H N -0.711 118.359 119.070 -0.000 0.000 2.638 69 H HA 0.159 4.715 4.556 0.000 0.000 0.303 69 H C 1.435 176.821 175.328 0.096 0.000 1.034 69 H CA -0.154 55.908 56.048 0.023 0.000 1.225 69 H CB 1.100 30.843 29.762 -0.031 0.000 1.394 69 H HN 0.123 nan 8.280 nan 0.000 0.477 70 S N 3.250 119.144 115.700 0.323 0.000 2.419 70 S HA -0.274 4.196 4.470 0.000 0.000 0.235 70 S C 1.977 176.878 174.600 0.502 0.000 1.019 70 S CA 1.194 59.672 58.200 0.462 0.000 0.982 70 S CB -0.116 63.416 63.200 0.554 0.000 0.789 70 S HN 0.737 nan 8.310 nan 0.000 0.490 71 R N 1.701 122.321 120.500 0.200 0.000 2.235 71 R HA 0.118 4.458 4.340 0.000 0.000 0.213 71 R C 0.301 176.585 176.300 -0.026 0.000 1.059 71 R CA 0.910 56.975 56.100 -0.057 0.000 0.997 71 R CB -0.563 29.552 30.300 -0.308 0.000 0.884 71 R HN 0.392 nan 8.270 nan 0.000 0.462 72 E N 1.129 121.427 120.200 0.163 0.000 2.148 72 E HA -0.037 4.313 4.350 0.000 0.000 0.308 72 E C -0.281 176.566 176.600 0.411 0.000 1.278 72 E CA -0.453 56.122 56.400 0.291 0.000 1.368 72 E CB -0.072 29.808 29.700 0.298 0.000 1.229 72 E HN 0.357 nan 8.360 nan 0.000 0.494 73 W N 0.512 121.871 121.300 0.098 0.000 2.341 73 W HA -0.186 4.474 4.660 0.000 0.000 0.283 73 W C 1.731 178.360 176.519 0.182 0.000 1.215 73 W CA 0.227 57.623 57.345 0.085 0.000 1.211 73 W CB -0.491 28.826 29.460 -0.238 0.000 1.131 73 W HN 0.441 nan 8.180 nan 0.000 0.552 74 I N 1.017 121.831 120.570 0.408 0.000 2.454 74 I HA -0.281 3.889 4.170 0.000 0.000 0.254 74 I C 2.610 178.873 176.117 0.243 0.000 1.156 74 I CA 2.266 63.796 61.300 0.383 0.000 1.433 74 I CB -0.772 37.407 38.000 0.299 0.000 1.082 74 I HN 0.028 nan 8.210 nan 0.000 0.432 75 T N -2.103 112.585 114.554 0.224 0.000 2.701 75 T HA -0.216 4.135 4.350 0.000 0.000 0.263 75 T C 1.846 176.575 174.700 0.048 0.000 1.040 75 T CA 1.438 63.611 62.100 0.121 0.000 1.147 75 T CB -0.571 68.377 68.868 0.134 0.000 0.865 75 T HN 0.339 nan 8.240 nan 0.000 0.426 76 Q N 1.598 121.443 119.800 0.075 0.000 2.084 76 Q HA 0.237 4.577 4.340 0.000 0.000 0.202 76 Q C 2.688 178.692 176.000 0.008 0.000 0.978 76 Q CA 1.699 57.485 55.803 -0.029 0.000 0.844 76 Q CB -0.813 27.818 28.738 -0.178 0.000 0.898 76 Q HN 0.749 nan 8.270 nan 0.000 0.426 77 A N -0.231 122.666 122.820 0.128 0.000 1.972 77 A HA -0.168 4.152 4.320 0.000 0.000 0.219 77 A C 2.148 179.737 177.584 0.009 0.000 1.169 77 A CA 1.805 53.921 52.037 0.133 0.000 0.635 77 A CB -0.682 18.458 19.000 0.233 0.000 0.810 77 A HN 0.355 nan 8.150 nan 0.000 0.446 78 T N -0.590 113.908 114.554 -0.094 0.000 2.896 78 T HA 0.049 4.399 4.350 0.000 0.000 0.263 78 T C 1.991 176.370 174.700 -0.535 0.000 1.050 78 T CA 1.131 63.022 62.100 -0.349 0.000 1.140 78 T CB -0.448 68.163 68.868 -0.428 0.000 0.877 78 T HN 0.556 nan 8.240 nan 0.000 0.457 79 G N 1.275 109.882 108.800 -0.321 0.000 2.446 79 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 79 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 79 G C 1.696 176.499 174.900 -0.160 0.000 1.168 79 G CA 0.890 45.868 45.100 -0.204 0.000 0.771 79 G HN 0.407 nan 8.290 nan 0.000 0.551 80 V N -0.527 119.285 119.914 -0.170 0.000 2.287 80 V HA -0.197 3.923 4.120 0.000 0.000 0.248 80 V C 2.267 178.234 176.094 -0.210 0.000 1.053 80 V CA 2.054 64.155 62.300 -0.333 0.000 1.027 80 V CB -0.567 31.016 31.823 -0.400 0.000 0.646 80 V HN 0.629 nan 8.190 nan 0.000 0.447 81 W N -0.333 120.814 121.300 -0.255 0.000 2.381 81 W HA -0.155 4.505 4.660 0.000 0.000 0.301 81 W C 2.252 178.563 176.519 -0.348 0.000 1.205 81 W CA 1.338 58.522 57.345 -0.269 0.000 1.285 81 W CB -0.286 29.037 29.460 -0.228 0.000 1.133 81 W HN 0.201 nan 8.180 nan 0.000 0.521 82 F N 0.720 120.497 119.950 -0.288 0.000 2.069 82 F HA -0.203 4.324 4.527 0.000 0.000 0.298 82 F C 2.571 177.499 175.800 -1.453 0.000 1.113 82 F CA 1.574 59.046 58.000 -0.879 0.000 1.214 82 F CB -1.730 36.805 39.000 -0.775 0.000 0.978 82 F HN -0.018 nan 8.300 nan 0.000 0.474 83 A N -0.217 122.194 122.820 -0.682 0.000 1.892 83 A HA -0.309 4.011 4.320 0.000 0.000 0.218 83 A C 2.247 179.656 177.584 -0.291 0.000 1.188 83 A CA 2.409 54.199 52.037 -0.412 0.000 0.631 83 A CB -0.793 18.320 19.000 0.189 0.000 0.822 83 A HN 0.270 nan 8.150 nan 0.000 0.447 84 K N 0.308 120.548 120.400 -0.266 0.000 2.002 84 K HA -0.180 4.140 4.320 0.000 0.000 0.209 84 K C 2.015 178.276 176.600 -0.566 0.000 1.048 84 K CA 2.156 58.256 56.287 -0.311 0.000 0.930 84 K CB -0.321 31.912 32.500 -0.446 0.000 0.714 84 K HN 0.297 nan 8.250 nan 0.000 0.438 85 K N 0.059 119.903 120.400 -0.926 0.000 2.074 85 K HA -0.145 4.176 4.320 0.000 0.000 0.209 85 K C 1.874 178.075 176.600 -0.665 0.000 1.048 85 K CA 1.719 57.411 56.287 -0.992 0.000 0.926 85 K CB -0.672 30.963 32.500 -1.441 0.000 0.713 85 K HN 0.146 nan 8.250 nan 0.000 0.444 86 F N 1.337 120.773 119.950 -0.856 0.000 2.095 86 F HA -0.162 4.365 4.527 0.000 0.000 0.298 86 F C 2.484 178.144 175.800 -0.233 0.000 1.104 86 F CA 1.838 59.382 58.000 -0.760 0.000 1.232 86 F CB -1.762 36.646 39.000 -0.986 0.000 0.987 86 F HN 0.354 nan 8.300 nan 0.000 0.475 87 T N -2.551 111.991 114.554 -0.019 0.000 3.035 87 T HA -0.079 4.271 4.350 0.000 0.000 0.268 87 T C 1.546 176.199 174.700 -0.078 0.000 1.109 87 T CA 0.938 62.982 62.100 -0.094 0.000 1.119 87 T CB -0.106 68.385 68.868 -0.628 0.000 0.900 87 T HN 0.133 nan 8.240 nan 0.000 0.503 88 E N 1.968 122.084 120.200 -0.141 0.000 2.021 88 E HA 0.016 4.366 4.350 0.000 0.000 0.189 88 E C 2.096 178.682 176.600 -0.024 0.000 0.980 88 E CA 0.862 57.194 56.400 -0.113 0.000 0.803 88 E CB -0.535 29.028 29.700 -0.228 0.000 0.766 88 E HN 0.440 nan 8.360 nan 0.000 0.449 89 N N 0.390 119.072 118.700 -0.029 0.000 2.309 89 N HA -0.129 4.611 4.740 0.000 0.000 0.182 89 N C 0.314 175.986 175.510 0.269 0.000 1.018 89 N CA 0.298 53.406 53.050 0.095 0.000 0.876 89 N CB -0.408 38.104 38.487 0.041 0.000 0.972 89 N HN 0.126 nan 8.380 nan 0.000 0.434 90 Y N 0.840 121.303 120.300 0.271 0.000 2.730 90 Y HA 0.304 4.854 4.550 0.000 0.000 0.354 90 Y C 1.397 177.359 175.900 0.103 0.000 1.139 90 Y CA 0.582 58.815 58.100 0.221 0.000 1.516 90 Y CB -0.424 38.145 38.460 0.182 0.000 1.204 90 Y HN 0.255 nan 8.280 nan 0.000 0.520 91 G N 3.703 112.239 108.800 -0.441 0.000 2.909 91 G HA2 -0.244 3.716 3.960 0.000 0.000 0.198 91 G HA3 -0.244 3.716 3.960 0.000 0.000 0.198 91 G C 0.922 175.731 174.900 -0.152 0.000 1.124 91 G CA 0.190 45.077 45.100 -0.354 0.000 0.796 91 G HN 0.441 nan 8.290 nan 0.000 0.489 92 Q N 0.839 120.604 119.800 -0.058 0.000 2.036 92 Q HA 0.108 4.448 4.340 0.000 0.000 0.195 92 Q C 1.140 177.147 176.000 0.013 0.000 0.971 92 Q CA 0.782 56.577 55.803 -0.013 0.000 0.826 92 Q CB -0.729 28.014 28.738 0.009 0.000 0.896 92 Q HN 0.517 nan 8.270 nan 0.000 0.449 93 N N 2.638 121.377 118.700 0.065 0.000 2.431 93 N HA 0.015 4.755 4.740 0.000 0.000 0.265 93 N C -2.003 173.554 175.510 0.079 0.000 1.184 93 N CA -1.319 51.791 53.050 0.101 0.000 0.943 93 N CB 1.458 40.062 38.487 0.196 0.000 1.080 93 N HN -0.172 nan 8.380 nan 0.000 0.477 94 P HA -0.142 nan 4.420 nan 0.000 0.216 94 P C 1.460 178.774 177.300 0.023 0.000 1.153 94 P CA 1.075 64.181 63.100 0.010 0.000 0.858 94 P CB 0.252 31.953 31.700 0.001 0.000 0.789 95 S N -1.894 113.837 115.700 0.051 0.000 2.348 95 S HA -0.177 4.293 4.470 0.000 0.000 0.221 95 S C 1.820 176.484 174.600 0.107 0.000 1.033 95 S CA 0.971 59.202 58.200 0.052 0.000 1.010 95 S CB -1.068 62.154 63.200 0.037 0.000 0.891 95 S HN -0.028 nan 8.310 nan 0.000 0.442 96 F N 2.198 122.169 119.950 0.036 0.000 2.113 96 F HA -0.007 4.520 4.527 0.000 0.000 0.297 96 F C 2.817 178.672 175.800 0.091 0.000 1.103 96 F CA 2.185 60.231 58.000 0.077 0.000 1.248 96 F CB -1.277 37.825 39.000 0.169 0.000 0.999 96 F HN 0.355 nan 8.300 nan 0.000 0.475 97 T N -0.275 114.284 114.554 0.009 0.000 2.803 97 T HA -0.184 4.166 4.350 0.000 0.000 0.269 97 T C 2.137 176.800 174.700 -0.061 0.000 1.052 97 T CA 1.521 63.579 62.100 -0.069 0.000 1.136 97 T CB -0.731 67.953 68.868 -0.307 0.000 0.864 97 T HN 0.306 nan 8.240 nan 0.000 0.467 98 A N 1.045 123.822 122.820 -0.071 0.000 1.902 98 A HA 0.073 4.393 4.320 0.000 0.000 0.217 98 A C 2.363 179.888 177.584 -0.098 0.000 1.181 98 A CA 1.628 53.628 52.037 -0.061 0.000 0.623 98 A CB -0.786 18.187 19.000 -0.045 0.000 0.818 98 A HN 0.652 nan 8.150 nan 0.000 0.443 99 I N -0.484 119.983 120.570 -0.172 0.000 2.142 99 I HA -0.251 3.919 4.170 0.000 0.000 0.240 99 I C 2.231 178.184 176.117 -0.275 0.000 1.078 99 I CA 1.255 62.423 61.300 -0.221 0.000 1.343 99 I CB -0.290 37.565 38.000 -0.241 0.000 1.046 99 I HN 0.250 nan 8.210 nan 0.000 0.405 100 L N 0.177 121.133 121.223 -0.445 0.000 2.465 100 L HA -0.141 4.200 4.340 0.000 0.000 0.224 100 L C 1.422 178.184 176.870 -0.181 0.000 1.145 100 L CA 0.661 55.279 54.840 -0.370 0.000 0.834 100 L CB -0.487 41.220 42.059 -0.588 0.000 0.944 100 L HN 0.288 nan 8.230 nan 0.000 0.451 101 D N -0.997 119.363 120.400 -0.067 0.000 2.363 101 D HA -0.033 4.607 4.640 0.000 0.000 0.220 101 D C 1.583 177.865 176.300 -0.030 0.000 0.994 101 D CA 0.694 54.691 54.000 -0.005 0.000 0.890 101 D CB 0.589 41.414 40.800 0.042 0.000 0.906 101 D HN 0.150 nan 8.370 nan 0.000 0.530 102 S N -1.104 114.566 115.700 -0.049 0.000 2.728 102 S HA 0.277 4.747 4.470 0.000 0.000 0.257 102 S C 0.453 175.040 174.600 -0.021 0.000 1.060 102 S CA -0.264 57.918 58.200 -0.030 0.000 1.126 102 S CB 1.477 64.661 63.200 -0.026 0.000 1.099 102 S HN 0.046 nan 8.310 nan 0.000 0.617 103 M N 1.266 120.841 119.600 -0.041 0.000 2.470 103 M HA 0.426 4.907 4.480 0.000 0.000 0.285 103 M C -1.957 174.332 176.300 -0.019 0.000 1.213 103 M CA -0.678 54.619 55.300 -0.005 0.000 0.901 103 M CB 2.157 34.765 32.600 0.014 0.000 1.718 103 M HN -0.149 nan 8.290 nan 0.000 0.469 104 D N 1.615 122.047 120.400 0.053 0.000 2.332 104 D HA 0.704 5.345 4.640 0.000 0.000 0.252 104 D C -0.914 175.464 176.300 0.131 0.000 1.050 104 D CA -0.053 53.975 54.000 0.047 0.000 0.970 104 D CB 1.544 42.406 40.800 0.104 0.000 1.141 104 D HN 0.389 nan 8.370 nan 0.000 0.485 105 I N 1.016 121.636 120.570 0.083 0.000 2.466 105 I HA 0.288 4.458 4.170 0.000 0.000 0.289 105 I C -0.976 175.273 176.117 0.220 0.000 1.026 105 I CA -0.711 60.721 61.300 0.221 0.000 1.078 105 I CB 1.319 39.357 38.000 0.063 0.000 1.249 105 I HN 0.057 nan 8.210 nan 0.000 0.429 106 F N 6.808 127.008 119.950 0.417 0.000 2.402 106 F HA 0.489 5.016 4.527 0.000 0.000 0.355 106 F C -0.372 175.433 175.800 0.008 0.000 1.123 106 F CA -0.640 57.580 58.000 0.366 0.000 1.021 106 F CB 1.602 41.035 39.000 0.722 0.000 1.160 106 F HN 0.227 nan 8.300 nan 0.000 0.451 107 L N 4.201 125.521 121.223 0.161 0.000 2.316 107 L HA 0.439 4.779 4.340 0.000 0.000 0.280 107 L C -0.460 176.360 176.870 -0.084 0.000 1.006 107 L CA -0.199 54.641 54.840 0.000 0.000 0.836 107 L CB 1.292 43.495 42.059 0.240 0.000 1.221 107 L HN 0.571 nan 8.230 nan 0.000 0.418 108 E N 4.810 124.837 120.200 -0.289 0.000 2.035 108 E HA 0.219 4.569 4.350 0.000 0.000 0.271 108 E C 0.612 177.201 176.600 -0.018 0.000 0.953 108 E CA -0.164 56.170 56.400 -0.109 0.000 0.777 108 E CB 0.759 30.408 29.700 -0.085 0.000 1.104 108 E HN 0.802 nan 8.360 nan 0.000 0.408 109 I N 3.038 123.633 120.570 0.041 0.000 2.353 109 I HA -0.108 4.063 4.170 0.000 0.000 0.248 109 I C 0.466 176.572 176.117 -0.019 0.000 1.119 109 I CA 0.619 61.932 61.300 0.022 0.000 1.417 109 I CB 0.325 38.351 38.000 0.044 0.000 1.078 109 I HN 0.270 nan 8.210 nan 0.000 0.421 110 V N 1.074 121.001 119.914 0.022 0.000 2.320 110 V HA 0.130 4.251 4.120 0.000 0.000 0.268 110 V C 0.839 176.975 176.094 0.070 0.000 1.021 110 V CA -0.203 62.064 62.300 -0.054 0.000 0.813 110 V CB 0.610 32.339 31.823 -0.158 0.000 1.054 110 V HN 0.174 nan 8.190 nan 0.000 0.444 111 T N 1.005 115.612 114.554 0.088 0.000 2.915 111 T HA -0.105 4.246 4.350 0.000 0.000 0.269 111 T C 0.969 175.762 174.700 0.155 0.000 1.071 111 T CA 1.398 63.590 62.100 0.153 0.000 1.132 111 T CB -0.120 68.861 68.868 0.187 0.000 0.878 111 T HN 0.654 nan 8.240 nan 0.000 0.479 112 N N 1.004 119.794 118.700 0.150 0.000 2.804 112 N HA 0.177 4.917 4.740 0.000 0.000 0.251 112 N C -2.551 173.096 175.510 0.229 0.000 1.250 112 N CA -1.865 51.301 53.050 0.192 0.000 0.820 112 N CB 1.557 40.175 38.487 0.219 0.000 1.156 112 N HN -0.040 nan 8.380 nan 0.000 0.512 113 P HA -0.028 nan 4.420 nan 0.000 0.219 113 P C 0.455 177.906 177.300 0.253 0.000 1.150 113 P CA 1.114 64.340 63.100 0.209 0.000 0.814 113 P CB 0.302 32.106 31.700 0.174 0.000 0.787 114 N N -0.592 118.241 118.700 0.220 0.000 2.106 114 N HA -0.089 4.652 4.740 0.000 0.000 0.188 114 N C 2.068 177.720 175.510 0.237 0.000 1.029 114 N CA 1.099 54.264 53.050 0.192 0.000 0.848 114 N CB -0.733 37.847 38.487 0.155 0.000 1.007 114 N HN 0.109 nan 8.380 nan 0.000 0.423 115 G N 0.623 109.608 108.800 0.308 0.000 2.422 115 G HA2 -0.258 3.703 3.960 0.000 0.000 0.218 115 G HA3 -0.258 3.703 3.960 0.000 0.000 0.218 115 G C 1.256 176.461 174.900 0.509 0.000 1.146 115 G CA 0.233 45.604 45.100 0.452 0.000 0.769 115 G HN 0.237 nan 8.290 nan 0.000 0.547 116 F N 2.370 122.502 119.950 0.303 0.000 2.146 116 F HA 0.103 4.630 4.527 0.000 0.000 0.298 116 F C 2.768 178.762 175.800 0.325 0.000 1.096 116 F CA 1.203 59.386 58.000 0.305 0.000 1.275 116 F CB -0.276 38.833 39.000 0.182 0.000 1.008 116 F HN 0.216 nan 8.300 nan 0.000 0.480 117 A N -0.484 122.507 122.820 0.286 0.000 1.933 117 A HA -0.214 4.106 4.320 0.000 0.000 0.218 117 A C 2.123 179.802 177.584 0.157 0.000 1.175 117 A CA 1.540 53.667 52.037 0.150 0.000 0.628 117 A CB -1.523 17.563 19.000 0.143 0.000 0.814 117 A HN 0.489 nan 8.150 nan 0.000 0.444 118 F N 1.688 121.652 119.950 0.024 0.000 2.206 118 F HA -0.123 4.405 4.527 0.000 0.000 0.298 118 F C 2.692 178.493 175.800 0.001 0.000 1.090 118 F CA 2.093 60.054 58.000 -0.064 0.000 1.323 118 F CB -0.359 38.480 39.000 -0.268 0.000 1.028 118 F HN 0.343 nan 8.300 nan 0.000 0.492 119 T N -3.465 111.200 114.554 0.184 0.000 3.035 119 T HA -0.159 4.192 4.350 0.000 0.000 0.268 119 T C 1.911 176.617 174.700 0.009 0.000 1.109 119 T CA 1.394 63.556 62.100 0.104 0.000 1.119 119 T CB -0.615 68.403 68.868 0.250 0.000 0.900 119 T HN 0.377 nan 8.240 nan 0.000 0.503 120 H N 1.185 120.265 119.070 0.016 0.000 2.384 120 H HA 0.117 4.673 4.556 0.000 0.000 0.300 120 H C 2.865 178.146 175.328 -0.078 0.000 1.057 120 H CA 1.727 57.770 56.048 -0.007 0.000 1.370 120 H CB 0.164 29.821 29.762 -0.176 0.000 1.417 120 H HN 0.631 nan 8.280 nan 0.000 0.527 121 S N 0.026 115.699 115.700 -0.045 0.000 2.398 121 S HA 0.009 4.479 4.470 0.000 0.000 0.220 121 S C 1.729 176.169 174.600 -0.266 0.000 1.046 121 S CA 0.378 58.499 58.200 -0.131 0.000 0.953 121 S CB 0.338 63.465 63.200 -0.122 0.000 0.856 121 S HN 0.252 nan 8.310 nan 0.000 0.506 122 E N 1.096 120.959 120.200 -0.563 0.000 2.256 122 E HA 0.256 4.607 4.350 0.000 0.000 0.198 122 E C -0.172 176.080 176.600 -0.581 0.000 0.908 122 E CA 0.236 56.204 56.400 -0.721 0.000 0.915 122 E CB 0.129 29.000 29.700 -1.382 0.000 0.890 122 E HN 0.458 nan 8.360 nan 0.000 0.484 123 N N 0.477 118.817 118.700 -0.600 0.000 2.599 123 N HA 0.064 4.805 4.740 0.000 0.000 0.283 123 N C 0.238 175.715 175.510 -0.055 0.000 1.160 123 N CA -0.063 52.873 53.050 -0.190 0.000 0.869 123 N CB 1.435 39.962 38.487 0.066 0.000 1.448 123 N HN -0.194 nan 8.380 nan 0.000 0.535 124 R N 3.254 123.674 120.500 -0.134 0.000 2.117 124 R HA 0.075 4.415 4.340 0.000 0.000 0.243 124 R C 0.881 177.051 176.300 -0.217 0.000 1.143 124 R CA 1.695 57.638 56.100 -0.262 0.000 0.968 124 R CB -0.318 29.768 30.300 -0.358 0.000 0.863 124 R HN 0.691 nan 8.270 nan 0.000 0.444 125 L N -0.083 121.090 121.223 -0.083 0.000 2.612 125 L HA 0.114 4.454 4.340 0.000 0.000 0.230 125 L C 0.468 177.335 176.870 -0.006 0.000 1.140 125 L CA -0.644 54.148 54.840 -0.080 0.000 0.896 125 L CB -0.274 41.758 42.059 -0.044 0.000 1.065 125 L HN 0.246 nan 8.230 nan 0.000 0.447 126 W N 2.855 124.149 121.300 -0.010 0.000 2.397 126 W HA -0.029 4.631 4.660 0.000 0.000 0.327 126 W C 1.018 177.552 176.519 0.024 0.000 1.421 126 W CA 0.088 57.482 57.345 0.082 0.000 1.288 126 W CB 0.639 30.282 29.460 0.305 0.000 1.312 126 W HN 0.329 nan 8.180 nan 0.000 0.559 127 R N 3.019 123.157 120.500 -0.603 0.000 2.335 127 R HA 0.223 4.563 4.340 0.000 0.000 0.210 127 R C 0.141 176.306 176.300 -0.226 0.000 0.892 127 R CA 0.081 55.961 56.100 -0.367 0.000 1.048 127 R CB 0.270 30.289 30.300 -0.468 0.000 1.067 127 R HN 0.140 nan 8.270 nan 0.000 0.524 128 K N 1.024 121.060 120.400 -0.606 0.000 2.419 128 K HA 0.252 4.572 4.320 0.000 0.000 0.246 128 K C 0.129 176.924 176.600 0.325 0.000 1.037 128 K CA -0.258 55.949 56.287 -0.134 0.000 0.982 128 K CB 0.999 33.345 32.500 -0.257 0.000 1.283 128 K HN 0.083 nan 8.250 nan 0.000 0.500 129 T N -1.014 113.705 114.554 0.275 0.000 2.889 129 T HA 0.208 4.558 4.350 0.000 0.000 0.340 129 T C 0.740 175.619 174.700 0.299 0.000 1.145 129 T CA -0.419 61.837 62.100 0.259 0.000 0.986 129 T CB 0.378 69.310 68.868 0.107 0.000 1.461 129 T HN 0.349 nan 8.240 nan 0.000 0.541 130 R N 0.529 121.078 120.500 0.082 0.000 2.659 130 R HA 0.276 4.616 4.340 0.000 0.000 0.418 130 R C 0.286 176.455 176.300 -0.218 0.000 1.076 130 R CA -0.267 55.790 56.100 -0.071 0.000 1.093 130 R CB -0.045 30.169 30.300 -0.144 0.000 1.400 130 R HN 0.838 nan 8.270 nan 0.000 0.583 131 S N -0.192 115.253 115.700 -0.426 0.000 2.576 131 S HA 0.481 4.952 4.470 0.000 0.000 0.276 131 S C 0.917 175.192 174.600 -0.540 0.000 1.339 131 S CA -0.485 57.063 58.200 -1.087 0.000 1.039 131 S CB 1.660 64.346 63.200 -0.856 0.000 0.902 131 S HN 0.098 nan 8.310 nan 0.000 0.516 132 V N -1.568 118.058 119.914 -0.481 0.000 3.554 132 V HA 0.886 5.006 4.120 0.000 0.000 0.309 132 V C -0.343 175.752 176.094 0.001 0.000 1.435 132 V CA -0.585 61.650 62.300 -0.107 0.000 0.978 132 V CB 0.424 32.251 31.823 0.006 0.000 1.144 132 V HN 1.269 nan 8.190 nan 0.000 0.479 133 T N -0.273 114.316 114.554 0.058 0.000 0.571 133 T HA 0.316 4.666 4.350 0.000 0.000 0.771 133 T C -0.370 174.363 174.700 0.055 0.000 0.992 133 T CA 0.988 63.136 62.100 0.080 0.000 4.060 133 T CB -1.735 67.215 68.868 0.137 0.000 2.294 133 T HN 2.659 nan 8.240 nan 0.000 0.396 134 S N 1.480 117.209 115.700 0.048 0.000 3.447 134 S HA 0.108 4.578 4.470 0.000 0.000 0.518 134 S C -0.681 173.934 174.600 0.026 0.000 0.881 134 S CA 0.185 58.410 58.200 0.042 0.000 1.232 134 S CB -0.682 62.548 63.200 0.049 0.000 1.163 134 S HN 1.559 nan 8.310 nan 0.000 0.547 135 S N 1.599 117.311 115.700 0.021 0.000 3.170 135 S HA 0.660 5.130 4.470 0.000 0.000 0.257 135 S C -0.579 174.015 174.600 -0.009 0.000 1.284 135 S CA 0.354 58.559 58.200 0.009 0.000 0.973 135 S CB 0.307 63.514 63.200 0.012 0.000 1.330 135 S HN 1.108 nan 8.310 nan 0.000 0.493 136 S N 2.486 118.177 115.700 -0.015 0.000 2.658 136 S HA 0.154 4.624 4.470 0.000 0.000 0.312 136 S C 0.058 174.642 174.600 -0.028 0.000 1.006 136 S CA -0.752 57.425 58.200 -0.038 0.000 0.855 136 S CB 0.230 63.386 63.200 -0.074 0.000 1.053 136 S HN 0.383 nan 8.310 nan 0.000 0.455 137 L N 1.013 122.219 121.223 -0.027 0.000 2.529 137 L HA 0.469 4.809 4.340 0.000 0.000 0.223 137 L C 0.812 177.673 176.870 -0.015 0.000 1.113 137 L CA 0.240 55.072 54.840 -0.014 0.000 0.861 137 L CB -2.152 39.903 42.059 -0.006 0.000 1.012 137 L HN 0.547 nan 8.230 nan 0.000 0.461 138 c N 1.810 120.390 118.600 -0.034 0.000 2.632 138 c HA 0.447 5.017 4.570 0.000 0.000 0.415 138 c C 1.003 175.087 174.090 -0.011 0.000 1.332 138 c CA -0.393 55.922 56.329 -0.025 0.000 1.874 138 c CB 1.187 43.645 42.510 -0.086 0.000 2.596 138 c HN 0.309 nan 8.230 nan 0.000 0.590 139 V N 4.999 124.951 119.914 0.063 0.000 2.732 139 V HA 0.899 5.019 4.120 0.000 0.000 0.310 139 V C 0.401 176.615 176.094 0.201 0.000 1.053 139 V CA 1.214 63.558 62.300 0.073 0.000 0.957 139 V CB 1.312 33.128 31.823 -0.013 0.000 1.018 139 V HN 1.517 nan 8.190 nan 0.000 0.452 140 G N 3.639 112.517 108.800 0.130 0.000 2.730 140 G HA2 0.052 4.012 3.960 0.000 0.000 0.686 140 G HA3 0.052 4.012 3.960 0.000 0.000 0.686 140 G C -1.170 173.831 174.900 0.168 0.000 1.343 140 G CA -0.316 44.889 45.100 0.176 0.000 0.826 140 G HN 1.444 nan 8.290 nan 0.000 0.582 141 V N 1.026 121.006 119.914 0.109 0.000 2.876 141 V HA 0.568 4.688 4.120 0.000 0.000 0.312 141 V C -0.395 175.733 176.094 0.056 0.000 1.085 141 V CA -0.615 61.728 62.300 0.072 0.000 0.945 141 V CB 2.032 33.824 31.823 -0.051 0.000 1.017 141 V HN 0.962 nan 8.190 nan 0.000 0.428 142 D N 2.546 122.979 120.400 0.055 0.000 2.352 142 D HA 0.329 4.969 4.640 0.000 0.000 0.245 142 D C 1.002 177.402 176.300 0.167 0.000 1.224 142 D CA 0.352 54.433 54.000 0.135 0.000 0.879 142 D CB 1.773 42.659 40.800 0.143 0.000 1.057 142 D HN 0.662 nan 8.370 nan 0.000 0.491 143 A N 4.499 127.422 122.820 0.171 0.000 2.024 143 A HA -0.234 4.086 4.320 0.000 0.000 0.220 143 A C 1.738 179.539 177.584 0.361 0.000 1.164 143 A CA 1.054 53.196 52.037 0.176 0.000 0.643 143 A CB -0.255 18.835 19.000 0.150 0.000 0.806 143 A HN 0.551 nan 8.150 nan 0.000 0.451 144 N N -0.694 118.191 118.700 0.307 0.000 2.346 144 N HA 0.079 4.819 4.740 0.000 0.000 0.225 144 N C 0.712 176.426 175.510 0.339 0.000 1.144 144 N CA 0.072 53.335 53.050 0.355 0.000 0.837 144 N CB 0.033 38.657 38.487 0.227 0.000 1.069 144 N HN 0.210 nan 8.380 nan 0.000 0.487 145 R N -1.139 119.566 120.500 0.340 0.000 2.539 145 R HA 0.202 4.542 4.340 0.000 0.000 0.342 145 R C 0.470 176.949 176.300 0.300 0.000 0.941 145 R CA -0.098 56.150 56.100 0.246 0.000 1.146 145 R CB -0.460 29.926 30.300 0.143 0.000 1.541 145 R HN 0.270 nan 8.270 nan 0.000 0.525 146 N N -0.237 118.684 118.700 0.368 0.000 2.280 146 N HA 0.010 4.750 4.740 0.000 0.000 0.192 146 N C -0.583 175.028 175.510 0.167 0.000 1.109 146 N CA -0.094 53.133 53.050 0.295 0.000 0.855 146 N CB 0.445 38.939 38.487 0.012 0.000 0.974 146 N HN -0.037 nan 8.380 nan 0.000 0.482 147 W N 1.361 122.714 121.300 0.088 0.000 2.202 147 W HA 0.198 4.858 4.660 0.000 0.000 0.332 147 W C 0.607 177.159 176.519 0.055 0.000 1.263 147 W CA -0.553 56.770 57.345 -0.037 0.000 1.223 147 W CB 0.258 29.697 29.460 -0.035 0.000 1.128 147 W HN -0.081 nan 8.180 nan 0.000 0.573 148 D N 2.249 122.777 120.400 0.213 0.000 2.541 148 D HA 0.313 4.953 4.640 0.000 0.000 0.231 148 D C -0.683 175.798 176.300 0.301 0.000 1.163 148 D CA 0.384 54.518 54.000 0.222 0.000 1.077 148 D CB -0.412 40.509 40.800 0.202 0.000 1.110 148 D HN 0.395 nan 8.370 nan 0.000 0.499 149 A N 1.488 124.380 122.820 0.118 0.000 2.839 149 A HA 0.540 4.860 4.320 0.000 0.000 0.303 149 A C 0.820 178.004 177.584 -0.666 0.000 1.181 149 A CA -0.201 51.722 52.037 -0.190 0.000 0.808 149 A CB 0.310 19.363 19.000 0.088 0.000 1.391 149 A HN 0.408 nan 8.150 nan 0.000 0.433 150 G N 0.683 108.994 108.800 -0.816 0.000 2.273 150 G HA2 -0.206 3.754 3.960 0.000 0.000 0.280 150 G HA3 -0.206 3.754 3.960 0.000 0.000 0.280 150 G C 0.081 174.840 174.900 -0.235 0.000 1.047 150 G CA 0.388 45.089 45.100 -0.666 0.000 0.869 150 G HN 1.749 nan 8.290 nan 0.000 0.502 151 F N 0.673 120.483 119.950 -0.232 0.000 2.608 151 F HA 0.375 4.902 4.527 0.000 0.000 0.380 151 F C 1.604 177.245 175.800 -0.266 0.000 1.083 151 F CA 1.563 59.443 58.000 -0.200 0.000 1.266 151 F CB 0.521 39.420 39.000 -0.168 0.000 1.076 151 F HN 1.125 nan 8.300 nan 0.000 0.574 152 G N 3.714 111.694 108.800 -1.368 0.000 2.212 152 G HA2 -0.335 3.625 3.960 0.000 0.000 0.266 152 G HA3 -0.335 3.625 3.960 0.000 0.000 0.266 152 G C 0.567 175.250 174.900 -0.362 0.000 0.978 152 G CA 0.449 44.858 45.100 -1.152 0.000 0.632 152 G HN 0.707 nan 8.290 nan 0.000 0.537 153 K N 0.652 120.918 120.400 -0.224 0.000 2.118 153 K HA 0.668 4.988 4.320 0.000 0.000 0.240 153 K C 1.163 177.743 176.600 -0.034 0.000 1.035 153 K CA -0.212 56.032 56.287 -0.072 0.000 0.899 153 K CB 0.389 32.884 32.500 -0.009 0.000 1.085 153 K HN 0.700 nan 8.250 nan 0.000 0.498 154 A N 0.402 123.221 122.820 -0.001 0.000 2.598 154 A HA 0.289 4.609 4.320 0.000 0.000 0.239 154 A C 0.962 178.546 177.584 -0.000 0.000 1.032 154 A CA 1.092 53.129 52.037 -0.000 0.000 0.760 154 A CB -1.072 17.932 19.000 0.008 0.000 0.946 154 A HN 0.886 nan 8.150 nan 0.000 0.512 155 G N 0.008 108.789 108.800 -0.031 0.000 2.173 155 G HA2 0.445 4.405 3.960 0.000 0.000 0.174 155 G HA3 0.445 4.405 3.960 0.000 0.000 0.174 155 G C 0.066 174.930 174.900 -0.060 0.000 1.025 155 G CA 0.436 45.499 45.100 -0.062 0.000 0.706 155 G HN 2.719 nan 8.290 nan 0.000 0.499 156 A N -1.515 121.277 122.820 -0.045 0.000 2.583 156 A HA 0.930 5.250 4.320 0.000 0.000 0.292 156 A C -0.315 177.255 177.584 -0.024 0.000 1.045 156 A CA 0.579 52.602 52.037 -0.023 0.000 0.672 156 A CB 0.827 19.839 19.000 0.020 0.000 1.283 156 A HN 1.798 nan 8.150 nan 0.000 0.419 157 S N -0.422 115.223 115.700 -0.092 0.000 2.608 157 S HA 0.571 5.041 4.470 0.000 0.000 0.291 157 S C 1.172 175.573 174.600 -0.330 0.000 1.146 157 S CA 0.378 58.506 58.200 -0.119 0.000 1.043 157 S CB 1.396 64.555 63.200 -0.069 0.000 1.037 157 S HN 1.960 nan 8.310 nan 0.000 0.520 158 S N 2.436 118.044 115.700 -0.154 0.000 2.548 158 S HA 0.154 4.624 4.470 0.000 0.000 0.215 158 S C 0.626 175.245 174.600 0.032 0.000 0.976 158 S CA 0.097 58.240 58.200 -0.095 0.000 0.908 158 S CB -0.093 63.161 63.200 0.090 0.000 0.781 158 S HN 0.587 nan 8.310 nan 0.000 0.519 159 S N 2.101 117.764 115.700 -0.062 0.000 2.452 159 S HA 0.480 4.950 4.470 0.000 0.000 0.284 159 S C -2.060 172.152 174.600 -0.647 0.000 1.171 159 S CA -1.562 56.495 58.200 -0.238 0.000 1.064 159 S CB 1.119 64.226 63.200 -0.155 0.000 0.967 159 S HN 0.099 nan 8.310 nan 0.000 0.484 160 P HA 0.014 nan 4.420 nan 0.000 0.223 160 P C 0.588 177.531 177.300 -0.594 0.000 1.144 160 P CA 0.779 63.009 63.100 -1.450 0.000 0.783 160 P CB 0.010 31.214 31.700 -0.827 0.000 0.771 161 c N -2.591 115.793 118.600 -0.361 0.000 2.673 161 c HA 0.198 4.768 4.570 0.000 0.000 0.264 161 c C 1.453 175.458 174.090 -0.142 0.000 1.304 161 c CA -0.134 56.085 56.329 -0.184 0.000 1.727 161 c CB -1.199 41.233 42.510 -0.129 0.000 1.932 161 c HN 0.198 nan 8.230 nan 0.000 0.563 162 S N 1.143 116.753 115.700 -0.151 0.000 2.564 162 S HA 0.074 4.544 4.470 0.000 0.000 0.278 162 S C 1.194 175.744 174.600 -0.084 0.000 1.333 162 S CA -0.072 58.070 58.200 -0.096 0.000 1.048 162 S CB 0.506 63.663 63.200 -0.073 0.000 0.900 162 S HN 0.401 nan 8.310 nan 0.000 0.505 163 E N 2.407 122.539 120.200 -0.113 0.000 2.265 163 E HA -0.079 4.271 4.350 0.000 0.000 0.196 163 E C 1.379 177.913 176.600 -0.109 0.000 0.996 163 E CA 1.323 57.625 56.400 -0.163 0.000 0.832 163 E CB -0.297 29.296 29.700 -0.179 0.000 0.756 163 E HN 0.849 nan 8.360 nan 0.000 0.491 164 T N -1.764 112.752 114.554 -0.063 0.000 3.214 164 T HA 0.043 4.393 4.350 0.000 0.000 0.264 164 T C 0.320 175.015 174.700 -0.009 0.000 1.012 164 T CA -0.635 61.445 62.100 -0.033 0.000 0.901 164 T CB -0.619 68.209 68.868 -0.066 0.000 1.070 164 T HN -0.041 nan 8.240 nan 0.000 0.561 165 Y N 4.642 124.851 120.300 -0.152 0.000 2.729 165 Y HA 0.089 4.640 4.550 0.000 0.000 0.331 165 Y C 1.350 177.159 175.900 -0.152 0.000 1.208 165 Y CA -0.921 57.044 58.100 -0.225 0.000 1.521 165 Y CB 0.302 38.653 38.460 -0.182 0.000 1.233 165 Y HN 0.470 nan 8.280 nan 0.000 0.539 166 H N 3.647 122.459 119.070 -0.430 0.000 2.555 166 H HA 0.405 4.961 4.556 0.000 0.000 0.269 166 H C 0.999 176.088 175.328 -0.398 0.000 0.988 166 H CA -0.265 55.538 56.048 -0.407 0.000 1.178 166 H CB -0.456 28.932 29.762 -0.622 0.000 1.373 166 H HN 0.900 nan 8.280 nan 0.000 0.588 167 G N 0.284 108.460 108.800 -1.039 0.000 2.661 167 G HA2 -0.228 3.732 3.960 0.000 0.000 0.685 167 G HA3 -0.228 3.732 3.960 0.000 0.000 0.685 167 G C 0.363 175.172 174.900 -0.151 0.000 1.298 167 G CA -0.252 44.439 45.100 -0.682 0.000 0.855 167 G HN 0.278 nan 8.290 nan 0.000 0.560 168 K N -0.601 119.720 120.400 -0.132 0.000 2.148 168 K HA 0.076 4.396 4.320 0.000 0.000 0.204 168 K C 0.669 177.345 176.600 0.128 0.000 1.050 168 K CA 2.155 58.472 56.287 0.050 0.000 0.942 168 K CB -0.055 32.441 32.500 -0.007 0.000 0.724 168 K HN 0.777 nan 8.250 nan 0.000 0.446 169 Y N -3.377 116.888 120.300 -0.058 0.000 2.604 169 Y HA 0.501 5.051 4.550 0.000 0.000 0.331 169 Y C -1.122 174.220 175.900 -0.930 0.000 1.158 169 Y CA -2.026 55.799 58.100 -0.459 0.000 1.056 169 Y CB 0.521 38.818 38.460 -0.271 0.000 1.330 169 Y HN -0.139 nan 8.280 nan 0.000 0.457 170 A N 2.014 123.950 122.820 -1.475 0.000 2.567 170 A HA 0.258 4.578 4.320 0.000 0.000 0.240 170 A C 0.548 177.870 177.584 -0.437 0.000 1.053 170 A CA 0.825 52.198 52.037 -1.108 0.000 0.755 170 A CB -1.081 17.454 19.000 -0.775 0.000 0.978 170 A HN 1.119 nan 8.150 nan 0.000 0.507 171 N N 0.061 118.520 118.700 -0.402 0.000 2.850 171 N HA -0.261 4.479 4.740 0.000 0.000 0.249 171 N C 1.112 176.482 175.510 -0.233 0.000 1.060 171 N CA 0.823 53.666 53.050 -0.346 0.000 0.825 171 N CB -1.402 36.920 38.487 -0.276 0.000 1.132 171 N HN 0.987 nan 8.380 nan 0.000 0.564 172 S N -0.548 114.948 115.700 -0.340 0.000 2.399 172 S HA -0.111 4.359 4.470 0.000 0.000 0.231 172 S C 0.640 175.094 174.600 -0.242 0.000 1.022 172 S CA 0.787 58.722 58.200 -0.442 0.000 0.983 172 S CB 0.198 62.827 63.200 -0.952 0.000 0.803 172 S HN 0.193 nan 8.310 nan 0.000 0.480 173 E N 1.643 121.701 120.200 -0.237 0.000 2.223 173 E HA 0.223 4.573 4.350 0.000 0.000 0.282 173 E C 0.939 177.456 176.600 -0.138 0.000 1.046 173 E CA -0.180 56.126 56.400 -0.157 0.000 0.857 173 E CB 1.509 31.122 29.700 -0.144 0.000 1.055 173 E HN 0.113 nan 8.360 nan 0.000 0.409 174 V N 3.980 123.867 119.914 -0.046 0.000 2.469 174 V HA -0.321 3.800 4.120 0.000 0.000 0.251 174 V C 1.387 177.449 176.094 -0.053 0.000 1.064 174 V CA 2.126 64.408 62.300 -0.029 0.000 1.066 174 V CB 0.011 31.859 31.823 0.042 0.000 0.667 174 V HN 0.558 nan 8.190 nan 0.000 0.461 175 E N -0.447 119.732 120.200 -0.034 0.000 2.153 175 E HA -0.147 4.203 4.350 0.000 0.000 0.194 175 E C 2.054 178.597 176.600 -0.096 0.000 0.988 175 E CA 1.544 57.937 56.400 -0.012 0.000 0.811 175 E CB -0.268 29.459 29.700 0.046 0.000 0.746 175 E HN 0.546 nan 8.360 nan 0.000 0.466 176 V N 0.491 120.245 119.914 -0.267 0.000 2.379 176 V HA -0.135 3.985 4.120 0.000 0.000 0.243 176 V C 2.092 177.792 176.094 -0.657 0.000 1.035 176 V CA 1.194 63.102 62.300 -0.654 0.000 1.035 176 V CB -0.263 30.954 31.823 -1.009 0.000 0.673 176 V HN 0.087 nan 8.190 nan 0.000 0.457 177 K N 0.866 121.004 120.400 -0.436 0.000 2.152 177 K HA -0.109 4.211 4.320 0.000 0.000 0.206 177 K C 2.307 178.789 176.600 -0.197 0.000 1.048 177 K CA 1.683 57.778 56.287 -0.320 0.000 0.933 177 K CB -0.731 31.652 32.500 -0.195 0.000 0.721 177 K HN 0.436 nan 8.250 nan 0.000 0.447 178 S N 0.412 116.034 115.700 -0.129 0.000 2.368 178 S HA -0.070 4.400 4.470 0.000 0.000 0.225 178 S C 1.916 176.513 174.600 -0.006 0.000 1.030 178 S CA 1.416 59.598 58.200 -0.030 0.000 0.999 178 S CB -0.259 62.943 63.200 0.002 0.000 0.844 178 S HN 0.286 nan 8.310 nan 0.000 0.459 179 I N 0.910 121.435 120.570 -0.074 0.000 2.286 179 I HA -0.109 4.061 4.170 0.000 0.000 0.245 179 I C 2.184 178.230 176.117 -0.118 0.000 1.104 179 I CA 0.675 61.926 61.300 -0.081 0.000 1.397 179 I CB -0.566 37.449 38.000 0.025 0.000 1.072 179 I HN 0.122 nan 8.210 nan 0.000 0.417 180 V N 1.169 120.910 119.914 -0.288 0.000 2.252 180 V HA -0.336 3.784 4.120 0.000 0.000 0.249 180 V C 2.181 178.276 176.094 0.002 0.000 1.056 180 V CA 2.224 64.347 62.300 -0.294 0.000 1.022 180 V CB -0.700 30.828 31.823 -0.491 0.000 0.641 180 V HN 0.404 nan 8.190 nan 0.000 0.445 181 D N -0.563 119.837 120.400 -0.001 0.000 2.106 181 D HA -0.217 4.423 4.640 0.000 0.000 0.191 181 D C 1.894 178.275 176.300 0.134 0.000 0.997 181 D CA 1.577 55.620 54.000 0.072 0.000 0.834 181 D CB -0.469 40.373 40.800 0.070 0.000 0.956 181 D HN 0.440 nan 8.370 nan 0.000 0.448 182 F N 1.176 121.134 119.950 0.014 0.000 2.161 182 F HA -0.207 4.320 4.527 0.000 0.000 0.300 182 F C 2.169 178.031 175.800 0.103 0.000 1.089 182 F CA 0.974 59.008 58.000 0.057 0.000 1.282 182 F CB -0.119 38.898 39.000 0.029 0.000 1.010 182 F HN -0.194 nan 8.300 nan 0.000 0.485 183 V N 0.068 120.011 119.914 0.048 0.000 2.346 183 V HA -0.238 3.882 4.120 0.000 0.000 0.244 183 V C 2.314 178.499 176.094 0.150 0.000 1.037 183 V CA 1.984 64.315 62.300 0.052 0.000 1.029 183 V CB -0.578 31.289 31.823 0.074 0.000 0.663 183 V HN 0.201 nan 8.190 nan 0.000 0.454 184 K N 0.250 120.748 120.400 0.163 0.000 2.057 184 K HA -0.159 4.161 4.320 0.000 0.000 0.207 184 K C 2.098 178.744 176.600 0.077 0.000 1.049 184 K CA 1.643 58.008 56.287 0.130 0.000 0.931 184 K CB -0.269 32.316 32.500 0.142 0.000 0.714 184 K HN 0.375 nan 8.250 nan 0.000 0.440 185 N N 0.368 119.097 118.700 0.047 0.000 2.084 185 N HA -0.184 4.556 4.740 0.000 0.000 0.190 185 N C 1.707 177.209 175.510 -0.014 0.000 1.030 185 N CA 1.374 54.428 53.050 0.008 0.000 0.849 185 N CB -0.499 37.983 38.487 -0.008 0.000 1.012 185 N HN 0.346 nan 8.380 nan 0.000 0.423 186 H N -0.492 118.478 119.070 -0.167 0.000 2.290 186 H HA -0.029 4.527 4.556 0.000 0.000 0.298 186 H C 1.144 176.412 175.328 -0.101 0.000 1.087 186 H CA 2.018 57.944 56.048 -0.202 0.000 1.291 186 H CB -0.403 29.168 29.762 -0.318 0.000 1.369 186 H HN 0.326 nan 8.280 nan 0.000 0.492 187 G N -0.065 108.862 108.800 0.211 0.000 2.168 187 G HA2 -0.347 3.613 3.960 0.000 0.000 0.257 187 G HA3 -0.347 3.613 3.960 0.000 0.000 0.257 187 G C 0.638 175.633 174.900 0.159 0.000 0.997 187 G CA 0.788 45.971 45.100 0.139 0.000 0.708 187 G HN 0.592 nan 8.290 nan 0.000 0.520 188 N N -1.003 117.874 118.700 0.295 0.000 2.232 188 N HA 0.258 4.998 4.740 0.000 0.000 0.240 188 N C -0.153 175.365 175.510 0.012 0.000 1.307 188 N CA -0.610 52.537 53.050 0.162 0.000 0.859 188 N CB 0.215 38.798 38.487 0.161 0.000 1.260 188 N HN 0.152 nan 8.380 nan 0.000 0.501 189 F N 1.274 121.243 119.950 0.032 0.000 2.495 189 F HA 0.240 4.768 4.527 0.000 0.000 0.365 189 F C 1.797 177.678 175.800 0.136 0.000 1.090 189 F CA 0.153 58.185 58.000 0.054 0.000 1.235 189 F CB 1.168 40.209 39.000 0.069 0.000 1.119 189 F HN -0.212 nan 8.300 nan 0.000 0.562 190 K N 2.243 122.865 120.400 0.371 0.000 2.365 190 K HA 0.375 4.696 4.320 0.000 0.000 0.195 190 K C 0.272 177.156 176.600 0.473 0.000 1.079 190 K CA 0.347 56.843 56.287 0.348 0.000 0.979 190 K CB 0.558 33.244 32.500 0.311 0.000 0.929 190 K HN 0.549 nan 8.250 nan 0.000 0.523 191 A N 0.710 123.853 122.820 0.539 0.000 2.423 191 A HA 0.753 5.073 4.320 0.000 0.000 0.304 191 A C -1.691 176.292 177.584 0.664 0.000 1.104 191 A CA -0.528 51.864 52.037 0.591 0.000 0.757 191 A CB 1.238 20.548 19.000 0.516 0.000 1.313 191 A HN 0.126 nan 8.150 nan 0.000 0.423 192 F N 1.306 121.526 119.950 0.451 0.000 2.915 192 F HA 0.556 5.083 4.527 0.000 0.000 0.350 192 F C -2.002 174.082 175.800 0.473 0.000 1.248 192 F CA -0.448 57.820 58.000 0.447 0.000 1.084 192 F CB 1.144 40.312 39.000 0.281 0.000 1.391 192 F HN 0.381 nan 8.300 nan 0.000 0.548 193 L N 4.099 125.496 121.223 0.290 0.000 2.317 193 L HA 0.611 4.952 4.340 0.000 0.000 0.281 193 L C -0.212 176.791 176.870 0.222 0.000 1.024 193 L CA -0.419 54.634 54.840 0.355 0.000 0.810 193 L CB 2.019 44.298 42.059 0.367 0.000 1.240 193 L HN 0.477 nan 8.230 nan 0.000 0.427 194 S N 4.040 119.964 115.700 0.373 0.000 2.566 194 S HA 0.645 5.115 4.470 0.000 0.000 0.324 194 S C -0.564 174.333 174.600 0.495 0.000 1.081 194 S CA -0.445 57.986 58.200 0.383 0.000 1.105 194 S CB 0.733 64.162 63.200 0.382 0.000 0.981 194 S HN 0.238 nan 8.310 nan 0.000 0.464 195 I N 4.550 125.377 120.570 0.429 0.000 2.330 195 I HA 0.440 4.610 4.170 0.000 0.000 0.289 195 I C 0.471 176.829 176.117 0.402 0.000 1.001 195 I CA -0.288 61.263 61.300 0.417 0.000 1.193 195 I CB 0.269 38.417 38.000 0.248 0.000 1.345 195 I HN 0.633 nan 8.210 nan 0.000 0.461 196 H N 3.161 122.413 119.070 0.304 0.000 2.908 196 H HA 0.703 5.259 4.556 0.000 0.000 0.350 196 H C -0.401 175.118 175.328 0.319 0.000 1.217 196 H CA -0.703 55.528 56.048 0.305 0.000 1.168 196 H CB 2.756 32.703 29.762 0.308 0.000 1.891 196 H HN 0.612 nan 8.280 nan 0.000 0.566 197 S N 0.154 116.134 115.700 0.466 0.000 2.588 197 S HA 0.537 5.007 4.470 0.000 0.000 0.275 197 S C -1.356 173.526 174.600 0.470 0.000 1.130 197 S CA -0.787 57.671 58.200 0.431 0.000 0.855 197 S CB 1.955 65.408 63.200 0.421 0.000 1.116 197 S HN 0.647 nan 8.310 nan 0.000 0.472 198 Y N -0.741 119.697 120.300 0.230 0.000 2.773 198 Y HA 0.877 5.427 4.550 0.000 0.000 0.323 198 Y C 0.823 176.717 175.900 -0.011 0.000 1.183 198 Y CA -0.436 57.702 58.100 0.064 0.000 1.144 198 Y CB 0.973 39.386 38.460 -0.078 0.000 1.340 198 Y HN 1.550 nan 8.280 nan 0.000 0.531 199 S N -2.202 113.579 115.700 0.136 0.000 1.815 199 S HA -0.212 4.258 4.470 0.000 0.000 0.240 199 S C -0.313 174.199 174.600 -0.147 0.000 1.262 199 S CA 0.118 58.318 58.200 -0.001 0.000 1.069 199 S CB -2.178 60.923 63.200 -0.166 0.000 1.331 199 S HN 1.081 nan 8.310 nan 0.000 0.597 200 Q N 0.987 120.624 119.800 -0.272 0.000 2.451 200 Q HA -0.087 4.253 4.340 0.000 0.000 0.334 200 Q C -0.749 174.783 176.000 -0.781 0.000 1.462 200 Q CA 1.325 56.580 55.803 -0.912 0.000 0.876 200 Q CB -1.738 26.500 28.738 -0.834 0.000 1.125 200 Q HN 0.810 nan 8.270 nan 0.000 0.358 201 L N 0.399 121.424 121.223 -0.330 0.000 2.376 201 L HA 0.753 5.094 4.340 0.000 0.000 0.258 201 L C -0.471 176.496 176.870 0.161 0.000 1.013 201 L CA -1.067 53.755 54.840 -0.030 0.000 0.822 201 L CB 1.890 43.904 42.059 -0.075 0.000 1.388 201 L HN 0.233 nan 8.230 nan 0.000 0.413 202 L N 3.101 124.393 121.223 0.115 0.000 2.427 202 L HA 0.451 4.791 4.340 0.000 0.000 0.264 202 L C -1.642 175.263 176.870 0.059 0.000 0.989 202 L CA -0.542 54.266 54.840 -0.052 0.000 0.865 202 L CB 1.487 43.412 42.059 -0.224 0.000 1.209 202 L HN 0.405 nan 8.230 nan 0.000 0.430 203 L N 5.082 126.334 121.223 0.048 0.000 2.325 203 L HA 0.511 4.851 4.340 0.000 0.000 0.279 203 L C -0.176 176.745 176.870 0.085 0.000 1.054 203 L CA -0.296 54.535 54.840 -0.015 0.000 0.804 203 L CB 1.185 43.206 42.059 -0.064 0.000 1.200 203 L HN 0.418 nan 8.230 nan 0.000 0.436 204 Y N 0.891 121.175 120.300 -0.027 0.000 2.630 204 Y HA 0.826 5.377 4.550 0.000 0.000 0.337 204 Y C -2.712 173.026 175.900 -0.270 0.000 1.051 204 Y CA -3.708 54.249 58.100 -0.239 0.000 1.121 204 Y CB 0.034 38.276 38.460 -0.363 0.000 1.299 204 Y HN 0.420 nan 8.280 nan 0.000 0.498 205 P HA 0.113 nan 4.420 nan 0.000 0.269 205 P C -1.366 175.733 177.300 -0.335 0.000 1.215 205 P CA 0.517 63.403 63.100 -0.356 0.000 0.780 205 P CB 0.331 31.500 31.700 -0.886 0.000 0.898 206 Y N -0.771 119.439 120.300 -0.150 0.000 2.650 206 Y HA 0.602 5.152 4.550 0.000 0.000 0.331 206 Y C 1.620 177.462 175.900 -0.097 0.000 1.082 206 Y CA -0.149 57.868 58.100 -0.138 0.000 1.171 206 Y CB 1.017 39.305 38.460 -0.287 0.000 1.326 206 Y HN 0.407 nan 8.280 nan 0.000 0.513 207 G N -1.157 107.759 108.800 0.193 0.000 2.707 207 G HA2 -0.098 3.862 3.960 0.000 0.000 0.198 207 G HA3 -0.098 3.862 3.960 0.000 0.000 0.198 207 G C 0.967 175.954 174.900 0.144 0.000 1.065 207 G CA 0.296 45.483 45.100 0.146 0.000 0.763 207 G HN 0.714 nan 8.290 nan 0.000 0.625 208 Y N 0.897 121.236 120.300 0.064 0.000 2.395 208 Y HA 0.370 4.920 4.550 0.000 0.000 0.293 208 Y C 0.896 176.778 175.900 -0.031 0.000 1.123 208 Y CA 0.762 58.864 58.100 0.004 0.000 1.227 208 Y CB -0.367 38.083 38.460 -0.017 0.000 1.012 208 Y HN 0.034 nan 8.280 nan 0.000 0.552 209 T N 0.163 114.351 114.554 -0.611 0.000 2.893 209 T HA 0.295 4.645 4.350 0.000 0.000 0.291 209 T C 0.877 175.433 174.700 -0.239 0.000 1.028 209 T CA -0.072 61.731 62.100 -0.495 0.000 0.995 209 T CB 1.484 69.825 68.868 -0.878 0.000 1.051 209 T HN 0.361 nan 8.240 nan 0.000 0.470 210 T N 1.257 115.736 114.554 -0.126 0.000 3.072 210 T HA 0.046 4.396 4.350 0.000 0.000 0.266 210 T C 0.958 175.643 174.700 -0.025 0.000 1.127 210 T CA 0.304 62.371 62.100 -0.054 0.000 1.107 210 T CB -0.270 68.577 68.868 -0.035 0.000 0.910 210 T HN 0.710 nan 8.240 nan 0.000 0.513 211 Q N 1.802 121.579 119.800 -0.039 0.000 2.304 211 Q HA 0.064 4.404 4.340 0.000 0.000 0.301 211 Q C -0.847 175.213 176.000 0.100 0.000 1.063 211 Q CA 0.060 55.880 55.803 0.028 0.000 0.947 211 Q CB 0.288 29.035 28.738 0.014 0.000 1.201 211 Q HN 0.307 nan 8.270 nan 0.000 0.389 212 S N 4.770 120.508 115.700 0.063 0.000 2.499 212 S HA 0.261 4.731 4.470 0.000 0.000 0.275 212 S C 0.258 174.876 174.600 0.030 0.000 1.257 212 S CA -0.675 57.547 58.200 0.037 0.000 1.050 212 S CB 0.127 63.342 63.200 0.025 0.000 0.937 212 S HN 0.595 nan 8.310 nan 0.000 0.490 213 I N 1.338 121.857 120.570 -0.085 0.000 2.754 213 I HA 0.237 4.407 4.170 0.000 0.000 0.285 213 I C -1.967 174.145 176.117 -0.008 0.000 1.166 213 I CA -1.763 59.461 61.300 -0.128 0.000 1.417 213 I CB 0.089 37.716 38.000 -0.621 0.000 1.382 213 I HN 0.338 nan 8.210 nan 0.000 0.588 214 P HA -0.150 nan 4.420 nan 0.000 0.218 214 P C 0.210 177.525 177.300 0.025 0.000 1.146 214 P CA 1.448 64.585 63.100 0.061 0.000 0.813 214 P CB 0.015 31.756 31.700 0.068 0.000 0.778 215 D N -1.555 118.859 120.400 0.024 0.000 2.525 215 D HA 0.017 4.657 4.640 0.000 0.000 0.229 215 D C 1.501 177.720 176.300 -0.135 0.000 1.202 215 D CA -0.203 53.777 54.000 -0.033 0.000 0.828 215 D CB 0.179 40.971 40.800 -0.014 0.000 1.008 215 D HN 0.121 nan 8.370 nan 0.000 0.493 216 K N 1.163 121.474 120.400 -0.149 0.000 2.044 216 K HA -0.146 4.174 4.320 0.000 0.000 0.210 216 K C 1.439 177.924 176.600 -0.191 0.000 1.049 216 K CA 1.335 57.491 56.287 -0.219 0.000 0.927 216 K CB -0.094 32.354 32.500 -0.087 0.000 0.713 216 K HN 0.058 nan 8.250 nan 0.000 0.443 217 T N 0.928 115.432 114.554 -0.082 0.000 2.684 217 T HA -0.177 4.173 4.350 0.000 0.000 0.267 217 T C 1.832 176.502 174.700 -0.051 0.000 1.036 217 T CA 1.687 63.764 62.100 -0.039 0.000 1.148 217 T CB -0.249 68.616 68.868 -0.004 0.000 0.863 217 T HN 0.440 nan 8.240 nan 0.000 0.436 218 E N 0.328 120.501 120.200 -0.045 0.000 2.038 218 E HA -0.142 4.208 4.350 0.000 0.000 0.195 218 E C 2.077 178.628 176.600 -0.081 0.000 1.000 218 E CA 0.960 57.350 56.400 -0.016 0.000 0.803 218 E CB -0.133 29.606 29.700 0.066 0.000 0.750 218 E HN 0.221 nan 8.360 nan 0.000 0.448 219 L N 1.648 122.773 121.223 -0.164 0.000 2.131 219 L HA -0.177 4.163 4.340 0.000 0.000 0.210 219 L C 2.181 178.947 176.870 -0.174 0.000 1.092 219 L CA 1.398 56.127 54.840 -0.185 0.000 0.759 219 L CB -0.779 40.920 42.059 -0.601 0.000 0.903 219 L HN 0.253 nan 8.230 nan 0.000 0.435 220 N N -0.649 117.906 118.700 -0.241 0.000 2.166 220 N HA -0.248 4.492 4.740 0.000 0.000 0.186 220 N C 1.896 177.435 175.510 0.048 0.000 1.019 220 N CA 1.093 54.182 53.050 0.065 0.000 0.856 220 N CB 0.240 38.806 38.487 0.131 0.000 0.993 220 N HN 0.368 nan 8.380 nan 0.000 0.426 221 Q N 0.961 120.743 119.800 -0.031 0.000 2.016 221 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 221 Q C 2.043 177.954 176.000 -0.148 0.000 0.978 221 Q CA 1.567 57.330 55.803 -0.067 0.000 0.833 221 Q CB -0.473 28.233 28.738 -0.054 0.000 0.895 221 Q HN 0.120 nan 8.270 nan 0.000 0.427 222 V N 1.134 120.933 119.914 -0.191 0.000 2.324 222 V HA -0.308 3.812 4.120 0.000 0.000 0.250 222 V C 2.342 178.248 176.094 -0.314 0.000 1.060 222 V CA 1.969 64.102 62.300 -0.279 0.000 1.042 222 V CB -1.407 30.236 31.823 -0.300 0.000 0.650 222 V HN 0.543 nan 8.190 nan 0.000 0.450 223 A N -0.503 122.174 122.820 -0.238 0.000 1.898 223 A HA -0.220 4.101 4.320 0.000 0.000 0.216 223 A C 2.346 179.577 177.584 -0.590 0.000 1.181 223 A CA 1.950 53.795 52.037 -0.320 0.000 0.620 223 A CB -0.455 18.580 19.000 0.058 0.000 0.819 223 A HN 0.510 nan 8.150 nan 0.000 0.442 224 K N -0.004 119.990 120.400 -0.676 0.000 2.097 224 K HA -0.119 4.201 4.320 0.000 0.000 0.206 224 K C 2.211 178.580 176.600 -0.384 0.000 1.049 224 K CA 1.607 57.444 56.287 -0.750 0.000 0.933 224 K CB -0.133 32.149 32.500 -0.363 0.000 0.717 224 K HN 0.474 nan 8.250 nan 0.000 0.442 225 S N 0.616 116.150 115.700 -0.277 0.000 2.345 225 S HA -0.136 4.335 4.470 0.000 0.000 0.220 225 S C 2.092 176.569 174.600 -0.205 0.000 1.031 225 S CA 1.159 59.243 58.200 -0.194 0.000 0.996 225 S CB -0.357 62.747 63.200 -0.159 0.000 0.882 225 S HN 0.508 nan 8.310 nan 0.000 0.445 226 A N 1.349 124.018 122.820 -0.252 0.000 1.883 226 A HA -0.075 4.245 4.320 0.000 0.000 0.217 226 A C 2.352 179.814 177.584 -0.203 0.000 1.186 226 A CA 1.679 53.581 52.037 -0.225 0.000 0.624 226 A CB -1.060 17.781 19.000 -0.266 0.000 0.822 226 A HN 0.337 nan 8.150 nan 0.000 0.444 227 V N -0.232 119.537 119.914 -0.243 0.000 2.490 227 V HA -0.242 3.878 4.120 0.000 0.000 0.250 227 V C 2.981 179.007 176.094 -0.113 0.000 1.061 227 V CA 1.834 64.029 62.300 -0.175 0.000 1.064 227 V CB -1.129 30.622 31.823 -0.121 0.000 0.670 227 V HN 0.636 nan 8.190 nan 0.000 0.461 228 A N -0.052 122.695 122.820 -0.121 0.000 1.898 228 A HA -0.041 4.280 4.320 0.000 0.000 0.216 228 A C 2.420 179.958 177.584 -0.077 0.000 1.181 228 A CA 1.833 53.824 52.037 -0.076 0.000 0.620 228 A CB -0.665 18.289 19.000 -0.077 0.000 0.819 228 A HN 0.546 nan 8.150 nan 0.000 0.442 229 A N -0.396 122.362 122.820 -0.103 0.000 1.930 229 A HA -0.007 4.313 4.320 0.000 0.000 0.217 229 A C 2.192 179.717 177.584 -0.098 0.000 1.175 229 A CA 1.431 53.405 52.037 -0.104 0.000 0.627 229 A CB -0.598 18.324 19.000 -0.130 0.000 0.815 229 A HN 0.612 nan 8.150 nan 0.000 0.443 230 L N -0.507 120.650 121.223 -0.109 0.000 2.017 230 L HA -0.164 4.176 4.340 0.000 0.000 0.208 230 L C 2.453 179.292 176.870 -0.051 0.000 1.073 230 L CA 2.262 57.038 54.840 -0.107 0.000 0.745 230 L CB -0.256 41.667 42.059 -0.226 0.000 0.894 230 L HN 0.399 nan 8.230 nan 0.000 0.432 231 K N -0.525 119.857 120.400 -0.030 0.000 2.283 231 K HA -0.154 4.167 4.320 0.000 0.000 0.202 231 K C 2.172 178.771 176.600 -0.003 0.000 1.048 231 K CA 1.220 57.521 56.287 0.024 0.000 0.948 231 K CB -0.037 32.487 32.500 0.041 0.000 0.742 231 K HN 0.591 nan 8.250 nan 0.000 0.458 232 S N 0.657 116.332 115.700 -0.041 0.000 2.419 232 S HA -0.166 4.304 4.470 0.000 0.000 0.233 232 S C 1.923 176.460 174.600 -0.106 0.000 1.016 232 S CA 0.767 58.931 58.200 -0.060 0.000 0.974 232 S CB -0.329 62.831 63.200 -0.067 0.000 0.786 232 S HN 0.324 nan 8.310 nan 0.000 0.492 233 L N -1.100 120.023 121.223 -0.166 0.000 2.022 233 L HA 0.076 4.416 4.340 0.000 0.000 0.204 233 L C 1.521 178.094 176.870 -0.496 0.000 1.076 233 L CA 1.479 56.080 54.840 -0.399 0.000 0.749 233 L CB -0.094 41.639 42.059 -0.544 0.000 0.903 233 L HN 0.368 nan 8.230 nan 0.000 0.439 234 Y N -1.361 118.952 120.300 0.022 0.000 2.588 234 Y HA 0.348 4.898 4.550 0.000 0.000 0.247 234 Y C 1.235 177.158 175.900 0.039 0.000 1.157 234 Y CA 0.149 58.266 58.100 0.028 0.000 1.215 234 Y CB 0.618 39.095 38.460 0.028 0.000 1.245 234 Y HN 0.259 nan 8.280 nan 0.000 0.534 235 G N 0.635 109.520 108.800 0.143 0.000 2.143 235 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 235 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 235 G C 0.171 175.159 174.900 0.147 0.000 0.991 235 G CA 0.416 45.587 45.100 0.119 0.000 0.689 235 G HN 0.245 nan 8.290 nan 0.000 0.522 236 T N 1.653 116.324 114.554 0.194 0.000 2.853 236 T HA 0.453 4.804 4.350 0.000 0.000 0.298 236 T C 0.624 175.487 174.700 0.272 0.000 0.978 236 T CA 0.780 63.022 62.100 0.238 0.000 1.152 236 T CB 1.126 70.182 68.868 0.313 0.000 0.914 236 T HN 0.385 nan 8.240 nan 0.000 0.539 237 S N 3.268 119.114 115.700 0.243 0.000 2.422 237 S HA 0.450 4.920 4.470 0.000 0.000 0.308 237 S C -0.849 173.913 174.600 0.269 0.000 1.097 237 S CA -0.749 57.590 58.200 0.231 0.000 1.099 237 S CB 0.175 63.451 63.200 0.127 0.000 0.976 237 S HN 0.508 nan 8.310 nan 0.000 0.471 238 Y N 1.558 121.914 120.300 0.094 0.000 2.496 238 Y HA 0.612 5.162 4.550 0.000 0.000 0.331 238 Y C 0.432 176.405 175.900 0.121 0.000 1.140 238 Y CA -1.108 57.053 58.100 0.100 0.000 1.166 238 Y CB 1.139 39.660 38.460 0.102 0.000 1.249 238 Y HN 0.401 nan 8.280 nan 0.000 0.479 239 K N 1.057 121.564 120.400 0.179 0.000 2.166 239 K HA 0.564 4.885 4.320 0.000 0.000 0.245 239 K C -1.755 174.965 176.600 0.201 0.000 0.967 239 K CA -0.600 55.749 56.287 0.104 0.000 0.863 239 K CB 1.241 33.715 32.500 -0.045 0.000 1.107 239 K HN 0.512 nan 8.250 nan 0.000 0.436 240 Y N -1.875 118.422 120.300 -0.004 0.000 2.571 240 Y HA 0.826 5.376 4.550 0.000 0.000 0.341 240 Y C -0.167 175.682 175.900 -0.084 0.000 1.076 240 Y CA -1.164 56.926 58.100 -0.017 0.000 1.029 240 Y CB 1.519 40.011 38.460 0.053 0.000 1.308 240 Y HN 0.669 nan 8.280 nan 0.000 0.461 241 G N 0.393 109.090 108.800 -0.172 0.000 2.356 241 G HA2 0.437 4.398 3.960 0.000 0.000 0.300 241 G HA3 0.437 4.398 3.960 0.000 0.000 0.300 241 G C -1.319 172.901 174.900 -1.134 0.000 1.331 241 G CA -0.620 44.124 45.100 -0.594 0.000 0.905 241 G HN 1.322 nan 8.290 nan 0.000 0.587 242 S N -0.549 114.440 115.700 -1.184 0.000 2.572 242 S HA 0.365 4.835 4.470 0.000 0.000 0.279 242 S C 1.771 176.136 174.600 -0.393 0.000 1.341 242 S CA 0.134 57.860 58.200 -0.789 0.000 1.043 242 S CB 0.883 63.880 63.200 -0.338 0.000 0.887 242 S HN 0.713 nan 8.310 nan 0.000 0.516 243 I N 1.991 122.412 120.570 -0.250 0.000 2.087 243 I HA -0.268 3.902 4.170 0.000 0.000 0.240 243 I C 2.453 178.509 176.117 -0.101 0.000 1.054 243 I CA 1.946 63.163 61.300 -0.139 0.000 1.311 243 I CB -0.488 37.495 38.000 -0.028 0.000 1.024 243 I HN 0.763 nan 8.210 nan 0.000 0.402 244 I N 0.519 121.059 120.570 -0.050 0.000 2.145 244 I HA -0.354 3.816 4.170 0.000 0.000 0.244 244 I C 1.880 177.971 176.117 -0.043 0.000 1.075 244 I CA 2.177 63.469 61.300 -0.013 0.000 1.332 244 I CB -0.062 37.936 38.000 -0.004 0.000 1.033 244 I HN 0.310 nan 8.210 nan 0.000 0.410 245 T N -1.741 112.760 114.554 -0.089 0.000 3.105 245 T HA 0.092 4.442 4.350 0.000 0.000 0.253 245 T C 1.270 175.893 174.700 -0.128 0.000 1.047 245 T CA 0.634 62.680 62.100 -0.089 0.000 0.944 245 T CB -0.222 68.597 68.868 -0.082 0.000 1.016 245 T HN 0.554 nan 8.240 nan 0.000 0.544 246 T N -0.738 113.717 114.554 -0.166 0.000 2.990 246 T HA 0.292 4.643 4.350 0.000 0.000 0.249 246 T C 1.438 176.009 174.700 -0.215 0.000 1.039 246 T CA 0.011 61.994 62.100 -0.194 0.000 1.036 246 T CB -0.163 68.567 68.868 -0.231 0.000 0.994 246 T HN 0.422 nan 8.240 nan 0.000 0.489 247 I N -1.789 118.623 120.570 -0.263 0.000 3.680 247 I HA 0.495 4.665 4.170 0.000 0.000 0.261 247 I C -0.494 175.426 176.117 -0.328 0.000 1.121 247 I CA -0.722 60.316 61.300 -0.436 0.000 1.429 247 I CB 0.468 37.959 38.000 -0.848 0.000 1.719 247 I HN 0.243 nan 8.210 nan 0.000 0.413 248 Y N -0.243 120.031 120.300 -0.043 0.000 2.810 248 Y HA 0.442 4.992 4.550 0.000 0.000 0.355 248 Y C -0.963 174.928 175.900 -0.015 0.000 1.211 248 Y CA -2.209 55.874 58.100 -0.028 0.000 1.112 248 Y CB 0.007 38.454 38.460 -0.021 0.000 1.383 248 Y HN 0.241 nan 8.280 nan 0.000 0.458 249 Q N 1.713 121.666 119.800 0.255 0.000 2.297 249 Q HA 0.659 4.999 4.340 0.000 0.000 0.267 249 Q C -1.054 175.029 176.000 0.139 0.000 1.006 249 Q CA 0.177 56.071 55.803 0.152 0.000 0.896 249 Q CB 0.585 29.367 28.738 0.072 0.000 1.186 249 Q HN 0.974 nan 8.270 nan 0.000 0.392 250 A N 3.321 126.246 122.820 0.176 0.000 2.427 250 A HA 0.563 4.884 4.320 0.000 0.000 0.298 250 A C -0.815 176.863 177.584 0.157 0.000 1.036 250 A CA -0.592 51.522 52.037 0.128 0.000 0.701 250 A CB 1.664 20.808 19.000 0.241 0.000 1.250 250 A HN 0.812 nan 8.150 nan 0.000 0.412 251 S N 0.883 116.643 115.700 0.099 0.000 2.690 251 S HA 0.719 5.189 4.470 0.000 0.000 0.291 251 S C 0.999 175.649 174.600 0.084 0.000 1.138 251 S CA 0.174 58.430 58.200 0.092 0.000 1.013 251 S CB 1.312 64.509 63.200 -0.005 0.000 1.053 251 S HN 2.637 nan 8.310 nan 0.000 0.539 252 G N 0.012 108.858 108.800 0.076 0.000 2.166 252 G HA2 -0.117 3.844 3.960 0.000 0.000 0.260 252 G HA3 -0.117 3.844 3.960 0.000 0.000 0.260 252 G C 0.549 175.621 174.900 0.287 0.000 0.986 252 G CA 0.064 45.288 45.100 0.207 0.000 0.683 252 G HN 1.385 nan 8.290 nan 0.000 0.527 253 G N -0.315 108.596 108.800 0.185 0.000 2.527 253 G HA2 0.529 4.489 3.960 0.000 0.000 0.248 253 G HA3 0.529 4.489 3.960 0.000 0.000 0.248 253 G C 1.140 175.955 174.900 -0.142 0.000 1.231 253 G CA 0.795 45.934 45.100 0.064 0.000 0.838 253 G HN 0.841 nan 8.290 nan 0.000 0.570 254 S N 1.680 116.980 115.700 -0.668 0.000 2.383 254 S HA -0.151 4.320 4.470 0.000 0.000 0.227 254 S C 2.237 176.644 174.600 -0.322 0.000 1.026 254 S CA 0.574 58.091 58.200 -1.138 0.000 0.981 254 S CB -0.200 61.801 63.200 -1.998 0.000 0.818 254 S HN 0.396 nan 8.310 nan 0.000 0.472 255 I N 2.731 123.252 120.570 -0.082 0.000 2.423 255 I HA -0.161 4.009 4.170 0.000 0.000 0.254 255 I C 1.394 177.566 176.117 0.091 0.000 1.151 255 I CA 1.218 62.553 61.300 0.057 0.000 1.421 255 I CB -0.348 37.719 38.000 0.111 0.000 1.079 255 I HN 0.107 nan 8.210 nan 0.000 0.431 256 D N -1.622 118.893 120.400 0.191 0.000 2.234 256 D HA -0.179 4.461 4.640 0.000 0.000 0.205 256 D C 1.705 178.226 176.300 0.369 0.000 0.962 256 D CA 0.584 54.834 54.000 0.417 0.000 0.855 256 D CB -0.244 40.919 40.800 0.604 0.000 0.951 256 D HN 0.480 nan 8.370 nan 0.000 0.500 257 W N 2.071 123.408 121.300 0.062 0.000 2.444 257 W HA -0.172 4.489 4.660 0.000 0.000 0.308 257 W C 2.518 179.000 176.519 -0.061 0.000 1.183 257 W CA 2.333 59.700 57.345 0.037 0.000 1.340 257 W CB -0.403 29.120 29.460 0.105 0.000 1.138 257 W HN -0.046 nan 8.180 nan 0.000 0.510 258 S N -0.733 114.790 115.700 -0.295 0.000 2.382 258 S HA -0.331 4.139 4.470 0.000 0.000 0.228 258 S C 1.868 176.219 174.600 -0.416 0.000 1.027 258 S CA 1.367 59.159 58.200 -0.681 0.000 0.991 258 S CB -1.526 61.127 63.200 -0.911 0.000 0.823 258 S HN 0.478 nan 8.310 nan 0.000 0.469 259 Y N 3.356 123.485 120.300 -0.285 0.000 2.181 259 Y HA -0.028 4.522 4.550 0.000 0.000 0.288 259 Y C 1.938 177.725 175.900 -0.188 0.000 1.146 259 Y CA 1.733 59.706 58.100 -0.213 0.000 1.164 259 Y CB -0.588 37.759 38.460 -0.188 0.000 0.982 259 Y HN 0.227 nan 8.280 nan 0.000 0.515 260 N N -0.098 118.540 118.700 -0.104 0.000 2.512 260 N HA -0.106 4.634 4.740 0.000 0.000 0.183 260 N C 1.048 176.350 175.510 -0.346 0.000 1.073 260 N CA 0.769 53.728 53.050 -0.152 0.000 0.911 260 N CB -0.146 38.340 38.487 -0.001 0.000 0.964 260 N HN 0.480 nan 8.380 nan 0.000 0.447 261 Q N -0.599 118.878 119.800 -0.538 0.000 2.403 261 Q HA 0.221 4.561 4.340 0.000 0.000 0.203 261 Q C 0.940 176.718 176.000 -0.369 0.000 0.932 261 Q CA 0.182 55.658 55.803 -0.545 0.000 0.945 261 Q CB 0.154 28.364 28.738 -0.880 0.000 1.045 261 Q HN 0.375 nan 8.270 nan 0.000 0.511 262 G N 1.192 109.762 108.800 -0.383 0.000 2.131 262 G HA2 -0.235 3.726 3.960 0.000 0.000 0.223 262 G HA3 -0.235 3.726 3.960 0.000 0.000 0.223 262 G C 0.043 174.779 174.900 -0.274 0.000 0.990 262 G CA -0.211 44.693 45.100 -0.327 0.000 0.671 262 G HN 0.334 nan 8.290 nan 0.000 0.521 263 I N 1.125 121.532 120.570 -0.272 0.000 2.287 263 I HA 0.235 4.405 4.170 0.000 0.000 0.290 263 I C 1.538 177.567 176.117 -0.147 0.000 1.069 263 I CA -0.469 60.761 61.300 -0.116 0.000 1.237 263 I CB 1.276 39.254 38.000 -0.037 0.000 1.418 263 I HN 0.099 nan 8.210 nan 0.000 0.481 264 K N 4.985 125.242 120.400 -0.239 0.000 2.057 264 K HA -0.130 4.190 4.320 0.000 0.000 0.207 264 K C 0.120 176.536 176.600 -0.306 0.000 1.049 264 K CA 1.483 57.552 56.287 -0.363 0.000 0.931 264 K CB 0.112 32.224 32.500 -0.645 0.000 0.714 264 K HN 0.452 nan 8.250 nan 0.000 0.440 265 Y N 1.225 121.638 120.300 0.189 0.000 2.736 265 Y HA 0.188 4.738 4.550 0.000 0.000 0.339 265 Y C -0.452 175.616 175.900 0.280 0.000 1.301 265 Y CA -0.392 57.871 58.100 0.271 0.000 1.676 265 Y CB 0.436 39.148 38.460 0.420 0.000 1.725 265 Y HN -0.179 nan 8.280 nan 0.000 0.466 266 S N 3.076 118.813 115.700 0.061 0.000 2.448 266 S HA 0.621 5.091 4.470 0.000 0.000 0.320 266 S C -0.838 173.674 174.600 -0.146 0.000 1.071 266 S CA -0.523 57.767 58.200 0.150 0.000 1.113 266 S CB 0.114 63.389 63.200 0.125 0.000 0.972 266 S HN 0.298 nan 8.310 nan 0.000 0.465 267 F N 0.824 120.974 119.950 0.334 0.000 2.576 267 F HA 0.485 5.012 4.527 0.000 0.000 0.313 267 F C 0.479 176.454 175.800 0.291 0.000 1.078 267 F CA -0.727 57.429 58.000 0.260 0.000 0.921 267 F CB 2.184 41.316 39.000 0.220 0.000 1.232 267 F HN 0.187 nan 8.300 nan 0.000 0.459 268 T N 2.968 117.754 114.554 0.388 0.000 2.791 268 T HA 0.478 4.828 4.350 0.000 0.000 0.288 268 T C -0.915 173.966 174.700 0.301 0.000 0.999 268 T CA -0.397 61.901 62.100 0.329 0.000 0.952 268 T CB 0.214 69.166 68.868 0.140 0.000 0.938 268 T HN 0.153 nan 8.240 nan 0.000 0.444 269 F N 2.413 122.542 119.950 0.298 0.000 2.385 269 F HA 0.397 4.924 4.527 0.000 0.000 0.336 269 F C 1.059 177.042 175.800 0.305 0.000 1.100 269 F CA -0.707 57.484 58.000 0.318 0.000 1.116 269 F CB 1.102 40.302 39.000 0.334 0.000 1.166 269 F HN 0.342 nan 8.300 nan 0.000 0.511 270 E N 4.204 124.667 120.200 0.438 0.000 2.267 270 E HA 0.228 4.579 4.350 0.000 0.000 0.248 270 E C -0.632 176.161 176.600 0.321 0.000 0.899 270 E CA -0.628 55.963 56.400 0.317 0.000 0.764 270 E CB 1.797 31.571 29.700 0.123 0.000 1.227 270 E HN 0.326 nan 8.360 nan 0.000 0.421 271 L N 1.437 122.900 121.223 0.399 0.000 2.416 271 L HA 0.145 4.485 4.340 0.000 0.000 0.212 271 L C 1.363 178.391 176.870 0.262 0.000 1.200 271 L CA 0.288 55.365 54.840 0.396 0.000 0.841 271 L CB -0.007 42.261 42.059 0.348 0.000 1.299 271 L HN 0.329 nan 8.230 nan 0.000 0.538 272 R N 0.126 120.778 120.500 0.252 0.000 2.784 272 R HA 0.079 4.419 4.340 0.000 0.000 0.266 272 R C -0.443 175.956 176.300 0.165 0.000 1.044 272 R CA -0.208 55.992 56.100 0.167 0.000 1.151 272 R CB 0.127 30.514 30.300 0.145 0.000 1.037 272 R HN 0.710 nan 8.270 nan 0.000 0.478 273 D N -0.891 119.545 120.400 0.061 0.000 2.494 273 D HA 0.025 4.665 4.640 0.000 0.000 0.256 273 D C 0.878 177.203 176.300 0.041 0.000 1.197 273 D CA -0.213 53.802 54.000 0.026 0.000 1.096 273 D CB -0.401 40.400 40.800 0.002 0.000 1.191 273 D HN 0.495 nan 8.370 nan 0.000 0.608 274 T N -5.685 108.861 114.554 -0.015 0.000 3.069 274 T HA 0.512 4.862 4.350 0.000 0.000 0.252 274 T C 1.258 175.961 174.700 0.005 0.000 1.053 274 T CA 0.415 62.536 62.100 0.037 0.000 0.964 274 T CB 0.180 69.043 68.868 -0.008 0.000 1.005 274 T HN 0.819 nan 8.240 nan 0.000 0.532 275 G N 0.964 109.612 108.800 -0.255 0.000 3.259 275 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 275 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 275 G C 1.067 175.722 174.900 -0.409 0.000 0.993 275 G CA 0.135 45.012 45.100 -0.372 0.000 0.836 275 G HN 0.222 nan 8.290 nan 0.000 0.514 276 R N 0.493 120.783 120.500 -0.350 0.000 2.115 276 R HA -0.052 4.288 4.340 0.000 0.000 0.239 276 R C 1.862 177.738 176.300 -0.707 0.000 1.133 276 R CA 2.289 58.093 56.100 -0.493 0.000 0.935 276 R CB -0.832 29.180 30.300 -0.479 0.000 0.853 276 R HN 0.526 nan 8.270 nan 0.000 0.433 277 Y N -1.481 118.659 120.300 -0.267 0.000 2.498 277 Y HA 0.275 4.826 4.550 0.000 0.000 0.259 277 Y C 1.693 177.359 175.900 -0.389 0.000 1.086 277 Y CA 0.424 58.375 58.100 -0.248 0.000 1.287 277 Y CB -0.121 38.243 38.460 -0.160 0.000 1.146 277 Y HN 0.383 nan 8.280 nan 0.000 0.523 278 G N 1.207 109.643 108.800 -0.607 0.000 2.622 278 G HA2 -0.398 3.562 3.960 0.000 0.000 0.307 278 G HA3 -0.398 3.562 3.960 0.000 0.000 0.307 278 G C 0.746 175.299 174.900 -0.578 0.000 1.226 278 G CA 0.823 45.159 45.100 -1.273 0.000 0.997 278 G HN 0.200 nan 8.290 nan 0.000 0.551 279 F N -0.116 119.787 119.950 -0.078 0.000 2.365 279 F HA 0.226 4.753 4.527 0.000 0.000 0.300 279 F C 2.147 177.875 175.800 -0.120 0.000 1.090 279 F CA 0.798 58.805 58.000 0.012 0.000 1.408 279 F CB -0.265 38.743 39.000 0.014 0.000 1.060 279 F HN 0.095 nan 8.300 nan 0.000 0.534 280 L N 0.779 122.009 121.223 0.011 0.000 3.001 280 L HA 0.155 4.495 4.340 0.000 0.000 0.234 280 L C 0.301 177.163 176.870 -0.014 0.000 1.321 280 L CA -0.295 54.504 54.840 -0.068 0.000 1.138 280 L CB -0.989 41.032 42.059 -0.064 0.000 1.503 280 L HN 0.019 nan 8.230 nan 0.000 0.487 281 L N 2.181 123.414 121.223 0.016 0.000 2.559 281 L HA 0.060 4.400 4.340 0.000 0.000 0.274 281 L C -1.701 175.207 176.870 0.063 0.000 1.205 281 L CA -0.878 53.984 54.840 0.037 0.000 0.907 281 L CB 0.746 42.873 42.059 0.115 0.000 1.153 281 L HN 0.157 nan 8.230 nan 0.000 0.490 282 P HA -0.002 nan 4.420 nan 0.000 0.267 282 P C 0.172 177.524 177.300 0.087 0.000 1.200 282 P CA -0.035 63.028 63.100 -0.062 0.000 0.772 282 P CB 0.679 32.195 31.700 -0.307 0.000 0.855 283 A N 2.373 125.259 122.820 0.111 0.000 2.131 283 A HA -0.176 4.144 4.320 0.000 0.000 0.220 283 A C 1.971 179.435 177.584 -0.200 0.000 1.158 283 A CA 1.995 53.909 52.037 -0.204 0.000 0.665 283 A CB -1.507 17.349 19.000 -0.239 0.000 0.795 283 A HN 0.610 nan 8.150 nan 0.000 0.460 284 S N -0.540 115.081 115.700 -0.132 0.000 2.447 284 S HA -0.168 4.302 4.470 0.000 0.000 0.233 284 S C 1.581 176.093 174.600 -0.147 0.000 1.006 284 S CA 1.186 59.305 58.200 -0.134 0.000 0.957 284 S CB -0.305 62.818 63.200 -0.127 0.000 0.773 284 S HN 0.745 nan 8.310 nan 0.000 0.507 285 Q N 0.175 119.893 119.800 -0.137 0.000 2.319 285 Q HA 0.331 4.672 4.340 0.000 0.000 0.202 285 Q C 1.601 177.522 176.000 -0.132 0.000 0.896 285 Q CA -0.067 55.654 55.803 -0.136 0.000 0.942 285 Q CB -0.219 28.459 28.738 -0.100 0.000 1.083 285 Q HN 0.576 nan 8.270 nan 0.000 0.510 286 I N 0.864 121.348 120.570 -0.145 0.000 2.069 286 I HA -0.374 3.796 4.170 0.000 0.000 0.237 286 I C 2.179 178.150 176.117 -0.243 0.000 1.053 286 I CA 1.644 62.845 61.300 -0.166 0.000 1.311 286 I CB -0.354 37.500 38.000 -0.243 0.000 1.030 286 I HN 0.214 nan 8.210 nan 0.000 0.398 287 I N 0.348 120.764 120.570 -0.257 0.000 2.151 287 I HA -0.231 3.940 4.170 0.000 0.000 0.243 287 I C -0.387 175.499 176.117 -0.385 0.000 1.080 287 I CA 1.834 62.907 61.300 -0.380 0.000 1.339 287 I CB -1.730 36.157 38.000 -0.189 0.000 1.039 287 I HN 0.183 nan 8.210 nan 0.000 0.409 288 P HA -0.141 nan 4.420 nan 0.000 0.214 288 P C 1.672 178.904 177.300 -0.113 0.000 1.163 288 P CA 1.757 64.708 63.100 -0.249 0.000 0.883 288 P CB -0.170 31.174 31.700 -0.594 0.000 0.788 289 T N -0.416 114.052 114.554 -0.144 0.000 2.699 289 T HA -0.214 4.136 4.350 0.000 0.000 0.268 289 T C 1.888 176.527 174.700 -0.101 0.000 1.036 289 T CA 1.870 63.942 62.100 -0.046 0.000 1.147 289 T CB -1.051 67.809 68.868 -0.014 0.000 0.862 289 T HN 0.079 nan 8.240 nan 0.000 0.446 290 A N 1.220 123.848 122.820 -0.320 0.000 1.898 290 A HA -0.120 4.200 4.320 0.000 0.000 0.216 290 A C 2.315 179.622 177.584 -0.461 0.000 1.181 290 A CA 1.349 53.090 52.037 -0.493 0.000 0.620 290 A CB -0.574 17.864 19.000 -0.935 0.000 0.819 290 A HN 0.556 nan 8.150 nan 0.000 0.442 291 Q N -0.250 119.209 119.800 -0.569 0.000 2.084 291 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 291 Q C 2.083 178.137 176.000 0.090 0.000 0.978 291 Q CA 1.679 57.355 55.803 -0.212 0.000 0.844 291 Q CB -0.243 28.451 28.738 -0.074 0.000 0.898 291 Q HN 0.968 nan 8.270 nan 0.000 0.426 292 E N -0.001 120.265 120.200 0.109 0.000 2.112 292 E HA -0.137 4.213 4.350 0.000 0.000 0.190 292 E C 1.966 178.616 176.600 0.083 0.000 0.979 292 E CA 1.492 57.951 56.400 0.100 0.000 0.814 292 E CB -0.386 29.417 29.700 0.172 0.000 0.762 292 E HN 0.074 nan 8.360 nan 0.000 0.460 293 T N 0.266 114.893 114.554 0.121 0.000 2.788 293 T HA -0.210 4.140 4.350 0.000 0.000 0.268 293 T C 1.276 176.115 174.700 0.231 0.000 1.044 293 T CA 1.386 63.565 62.100 0.132 0.000 1.139 293 T CB -0.623 68.320 68.868 0.124 0.000 0.867 293 T HN 0.554 nan 8.240 nan 0.000 0.454 294 W N 0.626 122.063 121.300 0.227 0.000 2.363 294 W HA -0.138 4.523 4.660 0.000 0.000 0.296 294 W C 1.550 178.079 176.519 0.018 0.000 1.212 294 W CA 0.270 57.708 57.345 0.154 0.000 1.260 294 W CB -0.251 29.415 29.460 0.344 0.000 1.131 294 W HN 0.255 nan 8.180 nan 0.000 0.530 295 L N 1.347 122.485 121.223 -0.140 0.000 2.083 295 L HA -0.066 4.274 4.340 0.000 0.000 0.209 295 L C 2.842 179.553 176.870 -0.266 0.000 1.083 295 L CA 2.406 57.085 54.840 -0.268 0.000 0.752 295 L CB -1.613 40.376 42.059 -0.116 0.000 0.899 295 L HN 0.066 nan 8.230 nan 0.000 0.433 296 G N -1.893 106.824 108.800 -0.138 0.000 2.421 296 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 296 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 296 G C 1.578 176.458 174.900 -0.033 0.000 1.143 296 G CA 0.835 45.910 45.100 -0.042 0.000 0.784 296 G HN 0.277 nan 8.290 nan 0.000 0.541 297 V N 0.674 120.482 119.914 -0.176 0.000 2.453 297 V HA 0.003 4.123 4.120 0.000 0.000 0.247 297 V C 2.687 178.529 176.094 -0.421 0.000 1.048 297 V CA 0.864 63.028 62.300 -0.228 0.000 1.049 297 V CB -0.324 31.343 31.823 -0.260 0.000 0.672 297 V HN 0.311 nan 8.190 nan 0.000 0.457 298 L N -0.008 120.721 121.223 -0.825 0.000 2.042 298 L HA -0.219 4.121 4.340 0.000 0.000 0.210 298 L C 2.637 179.285 176.870 -0.371 0.000 1.076 298 L CA 2.184 56.550 54.840 -0.788 0.000 0.749 298 L CB -0.573 40.890 42.059 -0.993 0.000 0.893 298 L HN 0.396 nan 8.230 nan 0.000 0.432 299 T N 0.167 114.535 114.554 -0.310 0.000 2.759 299 T HA -0.221 4.129 4.350 0.000 0.000 0.269 299 T C 1.806 176.402 174.700 -0.173 0.000 1.042 299 T CA 1.631 63.608 62.100 -0.205 0.000 1.140 299 T CB -0.212 68.541 68.868 -0.191 0.000 0.864 299 T HN 0.257 nan 8.240 nan 0.000 0.455 300 I N 0.674 121.136 120.570 -0.181 0.000 2.163 300 I HA -0.142 4.028 4.170 0.000 0.000 0.240 300 I C 2.485 178.545 176.117 -0.094 0.000 1.081 300 I CA 1.263 62.466 61.300 -0.161 0.000 1.353 300 I CB -0.376 37.538 38.000 -0.144 0.000 1.054 300 I HN 0.224 nan 8.210 nan 0.000 0.407 301 M N 0.049 119.603 119.600 -0.077 0.000 2.260 301 M HA -0.250 4.230 4.480 0.000 0.000 0.261 301 M C 1.932 178.197 176.300 -0.058 0.000 1.066 301 M CA 1.781 57.062 55.300 -0.032 0.000 1.082 301 M CB -0.549 32.042 32.600 -0.016 0.000 1.388 301 M HN 0.256 nan 8.290 nan 0.000 0.419 302 E N -1.054 119.096 120.200 -0.082 0.000 2.112 302 E HA -0.177 4.173 4.350 0.000 0.000 0.190 302 E C 1.803 178.346 176.600 -0.095 0.000 0.979 302 E CA 0.859 57.212 56.400 -0.079 0.000 0.814 302 E CB -0.196 29.457 29.700 -0.078 0.000 0.762 302 E HN 0.552 nan 8.360 nan 0.000 0.460 303 H N 0.346 119.294 119.070 -0.203 0.000 2.456 303 H HA -0.047 4.509 4.556 0.000 0.000 0.296 303 H C 1.772 176.875 175.328 -0.375 0.000 1.079 303 H CA 1.852 57.744 56.048 -0.261 0.000 1.322 303 H CB 0.165 29.735 29.762 -0.320 0.000 1.388 303 H HN 0.009 nan 8.280 nan 0.000 0.538 304 T N -0.981 113.392 114.554 -0.301 0.000 2.851 304 T HA -0.116 4.234 4.350 0.000 0.000 0.262 304 T C 2.138 176.782 174.700 -0.093 0.000 1.043 304 T CA 1.031 62.972 62.100 -0.265 0.000 1.140 304 T CB -0.533 68.284 68.868 -0.084 0.000 0.872 304 T HN 0.221 nan 8.240 nan 0.000 0.446 305 V N 2.504 122.367 119.914 -0.084 0.000 2.427 305 V HA -0.089 4.031 4.120 0.000 0.000 0.248 305 V C 1.540 177.593 176.094 -0.068 0.000 1.051 305 V CA 1.563 63.831 62.300 -0.054 0.000 1.048 305 V CB -0.430 31.360 31.823 -0.055 0.000 0.666 305 V HN 0.449 nan 8.190 nan 0.000 0.456 306 N N 0.659 119.287 118.700 -0.120 0.000 2.336 306 N HA 0.125 4.865 4.740 0.000 0.000 0.189 306 N C 0.184 175.610 175.510 -0.141 0.000 1.113 306 N CA 0.144 53.120 53.050 -0.124 0.000 0.858 306 N CB 0.089 38.492 38.487 -0.141 0.000 0.970 306 N HN 0.633 nan 8.380 nan 0.000 0.471 307 N N 0.000 118.622 118.700 -0.130 0.000 1.763 307 N HA 0.000 4.740 4.740 0.000 0.000 0.220 307 N CA 0.000 53.026 53.050 -0.039 0.000 0.885 307 N CB 0.000 38.450 38.487 -0.062 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667