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 2p4g_1_A DATA FIRST_RESID 15 DATA SEQUENCE VTTEQIVYGA LPLTTINEPE CRAIAITSIN GSATLSGVSG PXGDQTDADL DATA SEQUENCE LIQLRGWADA IVVGAETARK ENYGPVVLPH GIKNQRQKLG RCGLPKLTLL DATA SEQUENCE SKSLYFDFSS ELFSPDLPSE LSPLVITQQP ANNSEQWDQR LQKLIDVGVE DATA SEQUENCE VIVAPTSTNP LKIAFDALHA RRLKKISIEG GPSVYRQALS LGIVDRLHLT DATA SEQUENCE IAPNIICPVE SPLFGKISDD SFTTRLVLEX LSSSPNGLIF SRYKVIRD 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.085 176.094 -0.015 0.000 1.182 15 V CA 0.000 62.301 62.300 0.002 0.000 1.235 15 V CB 0.000 31.829 31.823 0.010 0.000 1.184 16 T N -0.413 114.131 114.554 -0.016 0.000 2.902 16 T HA 0.429 4.780 4.350 0.001 0.000 0.280 16 T C 1.472 176.140 174.700 -0.053 0.000 0.992 16 T CA 0.328 62.410 62.100 -0.029 0.000 1.015 16 T CB 1.699 70.563 68.868 -0.006 0.000 1.044 16 T HN 1.088 nan 8.240 nan 0.000 0.520 17 T N -1.584 112.922 114.554 -0.080 0.000 2.833 17 T HA -0.114 4.237 4.350 0.001 0.000 0.269 17 T C 1.587 176.275 174.700 -0.021 0.000 1.054 17 T CA 1.409 63.445 62.100 -0.108 0.000 1.135 17 T CB -0.617 68.173 68.868 -0.131 0.000 0.869 17 T HN 0.797 nan 8.240 nan 0.000 0.466 18 E N 1.016 121.247 120.200 0.052 0.000 2.153 18 E HA -0.183 4.168 4.350 0.001 0.000 0.194 18 E C 2.443 179.161 176.600 0.196 0.000 0.988 18 E CA 0.950 57.465 56.400 0.191 0.000 0.811 18 E CB -0.112 29.666 29.700 0.130 0.000 0.746 18 E HN 0.689 nan 8.360 nan 0.000 0.466 19 Q N 0.174 120.025 119.800 0.085 0.000 2.016 19 Q HA -0.154 4.186 4.340 0.001 0.000 0.200 19 Q C 2.359 178.386 176.000 0.045 0.000 0.978 19 Q CA 1.508 57.352 55.803 0.068 0.000 0.833 19 Q CB -0.122 28.634 28.738 0.031 0.000 0.895 19 Q HN 0.366 nan 8.270 nan 0.000 0.427 20 I N 0.160 120.733 120.570 0.006 0.000 2.194 20 I HA -0.305 3.866 4.170 0.001 0.000 0.246 20 I C 2.178 178.309 176.117 0.023 0.000 1.093 20 I CA 1.085 62.388 61.300 0.005 0.000 1.355 20 I CB -0.264 37.721 38.000 -0.024 0.000 1.046 20 I HN 0.059 nan 8.210 nan 0.000 0.413 21 V N -0.923 118.936 119.914 -0.090 0.000 2.488 21 V HA -0.212 3.908 4.120 0.001 0.000 0.246 21 V C 1.707 177.560 176.094 -0.402 0.000 1.046 21 V CA 1.695 63.783 62.300 -0.353 0.000 1.053 21 V CB -0.471 30.964 31.823 -0.646 0.000 0.679 21 V HN 0.339 nan 8.190 nan 0.000 0.458 22 Y N -0.065 120.242 120.300 0.012 0.000 2.444 22 Y HA 0.514 5.065 4.550 0.001 0.000 0.252 22 Y C 1.485 177.409 175.900 0.041 0.000 1.091 22 Y CA -0.001 58.130 58.100 0.053 0.000 1.276 22 Y CB 0.073 38.574 38.460 0.069 0.000 1.170 22 Y HN 0.234 nan 8.280 nan 0.000 0.517 23 G N -0.551 108.337 108.800 0.147 0.000 2.462 23 G HA2 0.465 4.426 3.960 0.001 0.000 0.319 23 G HA3 0.465 4.426 3.960 0.001 0.000 0.319 23 G C 0.275 175.206 174.900 0.051 0.000 1.171 23 G CA -0.254 44.902 45.100 0.095 0.000 0.920 23 G HN 0.416 nan 8.290 nan 0.000 0.499 24 A N -0.607 122.237 122.820 0.041 0.000 2.687 24 A HA -0.131 4.189 4.320 0.001 0.000 0.299 24 A C 0.191 177.791 177.584 0.026 0.000 1.497 24 A CA 1.147 53.199 52.037 0.024 0.000 0.751 24 A CB -2.138 16.865 19.000 0.006 0.000 1.048 24 A HN 0.767 nan 8.150 nan 0.000 0.464 25 L N -0.953 120.298 121.223 0.047 0.000 2.323 25 L HA 0.709 5.050 4.340 0.001 0.000 0.265 25 L C -1.419 175.485 176.870 0.057 0.000 1.012 25 L CA -2.316 52.556 54.840 0.054 0.000 0.820 25 L CB 1.253 43.359 42.059 0.079 0.000 1.334 25 L HN 0.299 nan 8.230 nan 0.000 0.427 26 P HA 0.237 nan 4.420 nan 0.000 0.297 26 P C 0.634 177.971 177.300 0.062 0.000 1.303 26 P CA -0.678 62.453 63.100 0.050 0.000 0.753 26 P CB 0.409 32.135 31.700 0.043 0.000 1.281 27 L N -0.757 120.496 121.223 0.051 0.000 2.633 27 L HA -0.047 4.293 4.340 0.001 0.000 0.235 27 L C 2.140 179.044 176.870 0.058 0.000 1.163 27 L CA 1.993 56.863 54.840 0.051 0.000 0.859 27 L CB -2.586 39.494 42.059 0.035 0.000 0.973 27 L HN 0.718 nan 8.230 nan 0.000 0.451 28 T N -4.522 110.072 114.554 0.067 0.000 2.869 28 T HA -0.213 4.138 4.350 0.001 0.000 0.270 28 T C 2.026 176.789 174.700 0.105 0.000 1.082 28 T CA 2.806 64.953 62.100 0.078 0.000 1.123 28 T CB -1.144 67.777 68.868 0.088 0.000 0.856 28 T HN 0.872 nan 8.240 nan 0.000 0.499 29 T N 1.928 116.560 114.554 0.130 0.000 2.674 29 T HA 0.182 4.533 4.350 0.001 0.000 0.265 29 T C 2.606 177.361 174.700 0.093 0.000 1.039 29 T CA 3.066 65.264 62.100 0.163 0.000 1.150 29 T CB -1.291 67.702 68.868 0.208 0.000 0.864 29 T HN 0.753 nan 8.240 nan 0.000 0.427 30 I N 1.751 122.362 120.570 0.068 0.000 2.178 30 I HA -0.061 4.110 4.170 0.001 0.000 0.243 30 I C 2.195 178.320 176.117 0.013 0.000 1.019 30 I CA 3.715 65.037 61.300 0.036 0.000 1.294 30 I CB -1.933 36.083 38.000 0.026 0.000 0.996 30 I HN 1.144 nan 8.210 nan 0.000 0.415 31 N N -0.966 117.739 118.700 0.008 0.000 2.066 31 N HA 0.511 5.251 4.740 0.001 0.000 0.223 31 N C 0.248 175.742 175.510 -0.026 0.000 1.403 31 N CA 1.284 54.323 53.050 -0.019 0.000 0.766 31 N CB -0.792 nan 38.487 nan 0.000 1.207 31 N HN 1.690 nan 8.380 nan 0.000 0.545 32 E N 1.889 122.090 120.200 0.001 0.000 2.338 32 E HA 0.537 4.888 4.350 0.001 0.000 0.272 32 E C -2.666 173.930 176.600 -0.007 0.000 1.029 32 E CA -1.620 54.780 56.400 0.001 0.000 0.872 32 E CB -0.246 29.474 29.700 0.034 0.000 1.015 32 E HN 0.460 nan 8.360 nan 0.000 0.417 33 P HA 0.153 nan 4.420 nan 0.000 0.266 33 P C -0.557 176.789 177.300 0.075 0.000 1.195 33 P CA 0.411 63.478 63.100 -0.055 0.000 0.768 33 P CB 0.699 32.283 31.700 -0.194 0.000 0.838 34 E N 1.193 121.486 120.200 0.156 0.000 2.343 34 E HA 0.402 4.753 4.350 0.001 0.000 0.278 34 E C -1.730 175.130 176.600 0.433 0.000 0.910 34 E CA -0.781 55.804 56.400 0.308 0.000 0.757 34 E CB 2.045 31.998 29.700 0.421 0.000 1.218 34 E HN 0.467 nan 8.360 nan 0.000 0.435 35 C N 4.551 124.105 119.300 0.425 0.000 2.379 35 C HA 0.681 5.142 4.460 0.001 0.000 0.323 35 C C -0.882 174.295 174.990 0.313 0.000 1.262 35 C CA -0.369 58.913 59.018 0.440 0.000 1.581 35 C CB 0.070 28.073 27.740 0.437 0.000 2.221 35 C HN 0.725 nan 8.230 nan 0.000 0.497 36 R N 3.964 124.644 120.500 0.300 0.000 2.686 36 R HA 0.734 5.075 4.340 0.001 0.000 0.286 36 R C -0.762 175.645 176.300 0.178 0.000 0.969 36 R CA -0.404 55.778 56.100 0.137 0.000 0.898 36 R CB 1.985 32.235 30.300 -0.083 0.000 1.183 36 R HN 0.813 nan 8.270 nan 0.000 0.456 37 A N 3.211 126.125 122.820 0.158 0.000 2.305 37 A HA 0.603 4.924 4.320 0.001 0.000 0.322 37 A C -0.648 177.047 177.584 0.186 0.000 1.187 37 A CA -0.632 51.531 52.037 0.211 0.000 0.825 37 A CB 0.726 19.826 19.000 0.167 0.000 1.164 37 A HN 0.769 nan 8.150 nan 0.000 0.498 38 I N 1.627 122.341 120.570 0.240 0.000 2.436 38 I HA 0.737 4.907 4.170 0.001 0.000 0.289 38 I C -0.165 176.085 176.117 0.221 0.000 1.010 38 I CA -0.152 61.267 61.300 0.198 0.000 1.098 38 I CB 1.560 39.636 38.000 0.126 0.000 1.266 38 I HN 0.849 nan 8.210 nan 0.000 0.434 39 A N 7.362 130.261 122.820 0.131 0.000 2.606 39 A HA 0.751 5.072 4.320 0.001 0.000 0.293 39 A C -1.876 175.760 177.584 0.088 0.000 1.082 39 A CA -0.557 51.543 52.037 0.105 0.000 0.685 39 A CB 1.505 20.363 19.000 -0.237 0.000 1.284 39 A HN 0.747 nan 8.150 nan 0.000 0.408 40 I N 0.380 121.003 120.570 0.087 0.000 2.569 40 I HA 0.784 4.954 4.170 0.001 0.000 0.296 40 I C -0.472 175.644 176.117 -0.003 0.000 1.028 40 I CA -0.102 61.226 61.300 0.047 0.000 1.082 40 I CB 2.294 40.337 38.000 0.072 0.000 1.264 40 I HN 0.763 nan 8.210 nan 0.000 0.429 41 T N 4.088 118.619 114.554 -0.037 0.000 2.923 41 T HA 0.412 4.762 4.350 0.001 0.000 0.311 41 T C -0.487 174.179 174.700 -0.058 0.000 1.183 41 T CA -0.325 61.735 62.100 -0.067 0.000 1.020 41 T CB 1.220 70.012 68.868 -0.126 0.000 1.165 41 T HN 0.784 nan 8.240 nan 0.000 0.482 42 S N 2.618 118.286 115.700 -0.054 0.000 2.587 42 S HA 0.185 4.656 4.470 0.001 0.000 0.260 42 S C 1.919 176.485 174.600 -0.057 0.000 1.353 42 S CA 0.086 58.256 58.200 -0.049 0.000 0.995 42 S CB -0.173 63.003 63.200 -0.040 0.000 0.912 42 S HN 0.873 nan 8.310 nan 0.000 0.568 43 I N -0.813 119.727 120.570 -0.049 0.000 2.567 43 I HA -0.115 4.056 4.170 0.001 0.000 0.257 43 I C 1.467 177.556 176.117 -0.047 0.000 1.184 43 I CA 1.435 62.707 61.300 -0.046 0.000 1.451 43 I CB -0.724 37.253 38.000 -0.038 0.000 1.089 43 I HN 0.739 nan 8.210 nan 0.000 0.441 44 N N 1.370 120.042 118.700 -0.047 0.000 2.251 44 N HA 0.148 4.888 4.740 0.001 0.000 0.217 44 N C 1.214 176.686 175.510 -0.062 0.000 1.124 44 N CA 0.477 53.498 53.050 -0.048 0.000 0.843 44 N CB 0.469 38.934 38.487 -0.037 0.000 1.024 44 N HN 0.557 nan 8.380 nan 0.000 0.501 45 G N -0.482 108.269 108.800 -0.082 0.000 2.132 45 G HA2 -0.260 3.700 3.960 0.001 0.000 0.234 45 G HA3 -0.260 3.700 3.960 0.001 0.000 0.234 45 G C -0.325 174.508 174.900 -0.111 0.000 0.989 45 G CA 0.223 45.252 45.100 -0.118 0.000 0.676 45 G HN 0.583 nan 8.290 nan 0.000 0.522 46 S N -0.101 115.553 115.700 -0.077 0.000 2.475 46 S HA 0.691 5.161 4.470 0.001 0.000 0.281 46 S C 1.521 176.091 174.600 -0.051 0.000 1.198 46 S CA 0.716 58.883 58.200 -0.056 0.000 1.063 46 S CB 1.175 64.354 63.200 -0.035 0.000 0.972 46 S HN 1.487 nan 8.310 nan 0.000 0.486 47 A N 3.936 126.734 122.820 -0.037 0.000 2.119 47 A HA 0.218 4.539 4.320 0.001 0.000 0.216 47 A C 1.119 178.715 177.584 0.019 0.000 1.152 47 A CA 1.033 53.069 52.037 -0.001 0.000 0.708 47 A CB -0.476 18.550 19.000 0.044 0.000 0.805 47 A HN 0.901 nan 8.150 nan 0.000 0.460 48 T N -3.029 111.529 114.554 0.008 0.000 2.907 48 T HA 0.614 4.965 4.350 0.001 0.000 0.292 48 T C -1.060 173.643 174.700 0.006 0.000 1.043 48 T CA -0.753 61.355 62.100 0.014 0.000 1.003 48 T CB 1.663 70.540 68.868 0.015 0.000 1.084 48 T HN 0.344 nan 8.240 nan 0.000 0.483 49 L N 1.922 123.151 121.223 0.011 0.000 2.381 49 L HA 0.665 5.006 4.340 0.001 0.000 0.274 49 L C 0.329 177.206 176.870 0.011 0.000 0.988 49 L CA 0.449 55.294 54.840 0.007 0.000 0.824 49 L CB 1.604 43.667 42.059 0.006 0.000 1.263 49 L HN 1.021 nan 8.230 nan 0.000 0.410 50 S N 3.918 119.623 115.700 0.008 0.000 3.549 50 S HA -0.122 4.348 4.470 0.001 0.000 0.366 50 S C 1.168 175.775 174.600 0.013 0.000 1.012 50 S CA 1.454 59.660 58.200 0.009 0.000 1.141 50 S CB -1.736 61.471 63.200 0.011 0.000 0.910 50 S HN 1.998 nan 8.310 nan 0.000 0.471 51 G N -1.877 106.930 108.800 0.011 0.000 2.184 51 G HA2 -0.234 3.727 3.960 0.001 0.000 0.264 51 G HA3 -0.234 3.727 3.960 0.001 0.000 0.264 51 G C 0.249 175.161 174.900 0.020 0.000 0.975 51 G CA 0.444 45.552 45.100 0.013 0.000 0.642 51 G HN 2.025 nan 8.290 nan 0.000 0.536 52 V N -3.847 116.082 119.914 0.026 0.000 3.078 52 V HA 0.907 5.028 4.120 0.001 0.000 0.311 52 V C 0.788 176.908 176.094 0.043 0.000 1.138 52 V CA 0.352 62.675 62.300 0.038 0.000 1.007 52 V CB 1.406 33.256 31.823 0.045 0.000 1.045 52 V HN 0.183 nan 8.190 nan 0.000 0.432 53 S N 1.764 117.500 115.700 0.059 0.000 2.441 53 S HA 0.146 4.617 4.470 0.001 0.000 0.224 53 S C 1.917 176.558 174.600 0.068 0.000 1.043 53 S CA 1.106 59.346 58.200 0.067 0.000 0.948 53 S CB -0.004 63.252 63.200 0.094 0.000 0.810 53 S HN 1.329 nan 8.310 nan 0.000 0.504 54 G N 3.341 112.187 108.800 0.076 0.000 2.599 54 G HA2 -0.174 3.787 3.960 0.001 0.000 0.219 54 G HA3 -0.174 3.787 3.960 0.001 0.000 0.219 54 G C -1.461 173.472 174.900 0.055 0.000 1.193 54 G CA 0.614 45.757 45.100 0.072 0.000 0.778 54 G HN 0.384 nan 8.290 nan 0.000 0.589 58 D N -1.001 119.455 120.400 0.094 0.000 2.666 58 D HA 0.487 5.128 4.640 0.001 0.000 0.252 58 D C 1.200 177.555 176.300 0.091 0.000 1.143 58 D CA -0.664 53.387 54.000 0.085 0.000 1.096 58 D CB 0.740 41.592 40.800 0.088 0.000 1.260 58 D HN 0.296 nan 8.370 nan 0.000 0.633 59 Q N -0.586 119.258 119.800 0.073 0.000 2.119 59 Q HA -0.035 4.306 4.340 0.001 0.000 0.201 59 Q C 1.806 177.833 176.000 0.046 0.000 0.972 59 Q CA 2.231 58.064 55.803 0.050 0.000 0.847 59 Q CB -0.848 27.910 28.738 0.034 0.000 0.903 59 Q HN 0.617 nan 8.270 nan 0.000 0.433 60 T N 0.501 115.100 114.554 0.075 0.000 2.652 60 T HA -0.192 4.158 4.350 0.001 0.000 0.267 60 T C 1.301 175.971 174.700 -0.050 0.000 1.039 60 T CA 1.603 63.707 62.100 0.007 0.000 1.153 60 T CB -0.581 68.334 68.868 0.078 0.000 0.863 60 T HN 0.493 nan 8.240 nan 0.000 0.428 61 D N 0.960 121.468 120.400 0.180 0.000 2.123 61 D HA -0.073 4.567 4.640 0.001 0.000 0.196 61 D C 2.202 178.547 176.300 0.076 0.000 0.992 61 D CA 1.269 55.405 54.000 0.227 0.000 0.833 61 D CB -0.300 40.709 40.800 0.349 0.000 0.954 61 D HN 0.361 nan 8.370 nan 0.000 0.455 62 A N 0.289 123.143 122.820 0.057 0.000 1.902 62 A HA -0.174 4.147 4.320 0.001 0.000 0.217 62 A C 1.924 179.500 177.584 -0.013 0.000 1.181 62 A CA 1.875 53.926 52.037 0.022 0.000 0.623 62 A CB -0.632 18.381 19.000 0.022 0.000 0.818 62 A HN 0.199 nan 8.150 nan 0.000 0.443 63 D N -0.383 120.001 120.400 -0.027 0.000 2.123 63 D HA -0.151 4.490 4.640 0.001 0.000 0.196 63 D C 1.785 178.037 176.300 -0.079 0.000 0.992 63 D CA 1.299 55.269 54.000 -0.049 0.000 0.833 63 D CB -0.437 40.327 40.800 -0.060 0.000 0.954 63 D HN 0.350 nan 8.370 nan 0.000 0.455 64 L N 0.455 121.602 121.223 -0.126 0.000 2.056 64 L HA -0.060 4.280 4.340 0.001 0.000 0.207 64 L C 2.151 178.943 176.870 -0.130 0.000 1.078 64 L CA 1.223 55.961 54.840 -0.171 0.000 0.749 64 L CB -0.499 41.406 42.059 -0.256 0.000 0.901 64 L HN 0.053 nan 8.230 nan 0.000 0.433 65 L N -1.139 120.043 121.223 -0.068 0.000 2.012 65 L HA -0.268 4.072 4.340 0.001 0.000 0.210 65 L C 2.449 179.293 176.870 -0.044 0.000 1.073 65 L CA 1.158 55.971 54.840 -0.045 0.000 0.748 65 L CB -0.357 41.697 42.059 -0.008 0.000 0.891 65 L HN 0.293 nan 8.230 nan 0.000 0.431 66 I N -0.488 120.059 120.570 -0.038 0.000 2.226 66 I HA -0.309 3.861 4.170 0.001 0.000 0.245 66 I C 2.496 178.614 176.117 0.003 0.000 1.100 66 I CA 1.338 62.626 61.300 -0.019 0.000 1.374 66 I CB -1.180 36.810 38.000 -0.018 0.000 1.057 66 I HN 0.368 nan 8.210 nan 0.000 0.413 67 Q N 0.792 120.582 119.800 -0.016 0.000 2.096 67 Q HA -0.214 4.126 4.340 0.001 0.000 0.204 67 Q C 2.151 178.156 176.000 0.008 0.000 0.982 67 Q CA 1.669 57.483 55.803 0.017 0.000 0.850 67 Q CB -0.415 28.307 28.738 -0.027 0.000 0.901 67 Q HN 0.388 nan 8.270 nan 0.000 0.422 68 L N 0.102 121.268 121.223 -0.094 0.000 2.109 68 L HA -0.043 4.298 4.340 0.001 0.000 0.207 68 L C 2.013 178.972 176.870 0.147 0.000 1.086 68 L CA 1.608 56.382 54.840 -0.110 0.000 0.760 68 L CB -0.316 41.564 42.059 -0.300 0.000 0.910 68 L HN 0.121 nan 8.230 nan 0.000 0.437 69 R N -0.790 119.767 120.500 0.096 0.000 2.105 69 R HA -0.114 4.227 4.340 0.001 0.000 0.239 69 R C 2.121 178.501 176.300 0.134 0.000 1.135 69 R CA 1.146 57.316 56.100 0.116 0.000 0.967 69 R CB -0.842 29.486 30.300 0.046 0.000 0.861 69 R HN 0.557 nan 8.270 nan 0.000 0.442 70 G N -0.273 108.614 108.800 0.145 0.000 2.443 70 G HA2 -0.262 3.698 3.960 0.001 0.000 0.219 70 G HA3 -0.262 3.698 3.960 0.001 0.000 0.219 70 G C 1.112 176.167 174.900 0.258 0.000 1.131 70 G CA 0.222 45.422 45.100 0.167 0.000 0.775 70 G HN 0.519 nan 8.290 nan 0.000 0.547 71 W N 1.634 122.983 121.300 0.083 0.000 2.476 71 W HA 0.539 5.199 4.660 0.001 0.000 0.281 71 W C 1.305 177.852 176.519 0.048 0.000 1.230 71 W CA 0.325 57.717 57.345 0.077 0.000 1.287 71 W CB 0.085 29.440 29.460 -0.175 0.000 1.108 71 W HN 0.200 nan 8.180 nan 0.000 0.567 72 A N 1.440 124.329 122.820 0.114 0.000 2.371 72 A HA 0.136 4.457 4.320 0.001 0.000 0.257 72 A C 0.791 178.269 177.584 -0.176 0.000 1.089 72 A CA 0.263 52.223 52.037 -0.129 0.000 0.794 72 A CB 0.334 19.461 19.000 0.210 0.000 1.029 72 A HN 0.339 nan 8.150 nan 0.000 0.488 73 D N 0.354 120.612 120.400 -0.236 0.000 2.240 73 D HA 0.290 4.931 4.640 0.001 0.000 0.206 73 D C 0.638 176.902 176.300 -0.060 0.000 0.963 73 D CA 1.670 55.588 54.000 -0.137 0.000 0.863 73 D CB 0.311 41.017 40.800 -0.156 0.000 0.973 73 D HN 0.686 nan 8.370 nan 0.000 0.501 74 A N 0.111 122.916 122.820 -0.025 0.000 2.539 74 A HA 0.674 4.994 4.320 0.001 0.000 0.296 74 A C -1.272 176.364 177.584 0.086 0.000 1.073 74 A CA -0.580 51.471 52.037 0.025 0.000 0.700 74 A CB 1.482 20.491 19.000 0.016 0.000 1.296 74 A HN -0.004 nan 8.150 nan 0.000 0.405 75 I N 1.105 121.732 120.570 0.095 0.000 2.433 75 I HA 0.498 4.669 4.170 0.001 0.000 0.292 75 I C -0.863 175.332 176.117 0.129 0.000 1.001 75 I CA -0.912 60.470 61.300 0.137 0.000 1.119 75 I CB 2.067 40.150 38.000 0.138 0.000 1.289 75 I HN 0.310 nan 8.210 nan 0.000 0.438 76 V N 7.022 127.023 119.914 0.145 0.000 2.448 76 V HA 0.599 4.719 4.120 0.001 0.000 0.295 76 V C -0.503 175.656 176.094 0.107 0.000 1.025 76 V CA -0.647 61.724 62.300 0.119 0.000 0.859 76 V CB 2.153 34.050 31.823 0.124 0.000 0.988 76 V HN 0.485 nan 8.190 nan 0.000 0.431 77 V N 3.805 123.762 119.914 0.072 0.000 2.969 77 V HA 0.809 4.929 4.120 0.001 0.000 0.304 77 V C 0.329 176.411 176.094 -0.019 0.000 1.192 77 V CA -0.077 62.229 62.300 0.011 0.000 0.962 77 V CB 2.367 34.195 31.823 0.008 0.000 1.045 77 V HN 0.968 nan 8.190 nan 0.000 0.428 78 G N 3.290 112.052 108.800 -0.063 0.000 2.398 78 G HA2 0.463 4.424 3.960 0.001 0.000 0.246 78 G HA3 0.463 4.424 3.960 0.001 0.000 0.246 78 G C 1.086 175.959 174.900 -0.045 0.000 1.289 78 G CA 0.261 45.336 45.100 -0.042 0.000 0.869 78 G HN 1.609 nan 8.290 nan 0.000 0.543 79 A N 1.766 124.599 122.820 0.022 0.000 1.948 79 A HA -0.130 4.191 4.320 0.001 0.000 0.220 79 A C 2.158 179.736 177.584 -0.011 0.000 1.177 79 A CA 2.235 54.313 52.037 0.069 0.000 0.636 79 A CB -0.305 18.742 19.000 0.078 0.000 0.815 79 A HN 0.671 nan 8.150 nan 0.000 0.449 80 E N -0.468 119.708 120.200 -0.040 0.000 2.107 80 E HA -0.082 4.269 4.350 0.001 0.000 0.191 80 E C 2.026 178.590 176.600 -0.060 0.000 0.982 80 E CA 1.801 58.179 56.400 -0.037 0.000 0.809 80 E CB -0.610 29.070 29.700 -0.033 0.000 0.756 80 E HN 0.508 nan 8.360 nan 0.000 0.459 81 T N 0.317 114.809 114.554 -0.103 0.000 2.674 81 T HA -0.147 4.204 4.350 0.001 0.000 0.265 81 T C 1.820 176.343 174.700 -0.296 0.000 1.039 81 T CA 1.735 63.745 62.100 -0.150 0.000 1.150 81 T CB -0.644 68.129 68.868 -0.158 0.000 0.864 81 T HN 0.352 nan 8.240 nan 0.000 0.427 82 A N 1.679 124.211 122.820 -0.481 0.000 1.927 82 A HA -0.230 4.091 4.320 0.001 0.000 0.220 82 A C 2.297 179.750 177.584 -0.218 0.000 1.185 82 A CA 2.107 53.684 52.037 -0.768 0.000 0.639 82 A CB -0.660 18.068 19.000 -0.453 0.000 0.820 82 A HN 0.419 nan 8.150 nan 0.000 0.451 83 R N -0.437 120.028 120.500 -0.057 0.000 2.070 83 R HA -0.123 4.218 4.340 0.001 0.000 0.233 83 R C 2.214 178.545 176.300 0.051 0.000 1.137 83 R CA 1.890 58.020 56.100 0.050 0.000 0.945 83 R CB -0.269 30.075 30.300 0.074 0.000 0.845 83 R HN 0.527 nan 8.270 nan 0.000 0.430 84 K N -0.011 120.401 120.400 0.019 0.000 2.147 84 K HA -0.094 4.227 4.320 0.001 0.000 0.205 84 K C 1.394 178.036 176.600 0.069 0.000 1.049 84 K CA 1.106 57.416 56.287 0.038 0.000 0.936 84 K CB 0.149 32.661 32.500 0.020 0.000 0.722 84 K HN 0.141 nan 8.250 nan 0.000 0.446 85 E N 0.664 120.915 120.200 0.084 0.000 2.445 85 E HA -0.050 4.300 4.350 0.001 0.000 0.189 85 E C -0.262 176.502 176.600 0.273 0.000 1.069 85 E CA 0.038 56.555 56.400 0.194 0.000 0.871 85 E CB -0.216 29.667 29.700 0.306 0.000 0.991 85 E HN 0.195 nan 8.360 nan 0.000 0.481 86 N N 0.792 119.614 118.700 0.205 0.000 2.740 86 N HA -0.232 4.508 4.740 0.001 0.000 0.248 86 N C -1.255 174.405 175.510 0.251 0.000 1.062 86 N CA 0.258 53.418 53.050 0.184 0.000 0.704 86 N CB -1.762 36.797 38.487 0.121 0.000 0.968 86 N HN 0.076 nan 8.380 nan 0.000 0.547 87 Y N -0.260 120.066 120.300 0.043 0.000 2.597 87 Y HA 0.429 4.979 4.550 0.001 0.000 0.336 87 Y C 1.745 177.647 175.900 0.003 0.000 1.216 87 Y CA 0.644 58.759 58.100 0.025 0.000 1.463 87 Y CB 0.410 38.888 38.460 0.030 0.000 1.303 87 Y HN 0.259 nan 8.280 nan 0.000 0.576 88 G N 2.512 111.358 108.800 0.077 0.000 3.211 88 G HA2 0.570 4.531 3.960 0.001 0.000 0.262 88 G HA3 0.570 4.531 3.960 0.001 0.000 0.262 88 G C -2.947 171.926 174.900 -0.045 0.000 1.352 88 G CA -1.871 43.231 45.100 0.003 0.000 1.004 88 G HN 0.341 nan 8.290 nan 0.000 0.559 89 P HA 0.204 nan 4.420 nan 0.000 0.265 89 P C 0.096 177.351 177.300 -0.074 0.000 1.193 89 P CA -0.331 62.714 63.100 -0.091 0.000 0.765 89 P CB 0.756 32.400 31.700 -0.093 0.000 0.823 90 V N 4.355 124.227 119.914 -0.069 0.000 2.617 90 V HA 0.060 4.181 4.120 0.001 0.000 0.304 90 V C 0.788 176.850 176.094 -0.054 0.000 1.040 90 V CA 0.405 62.666 62.300 -0.065 0.000 1.149 90 V CB 0.295 32.091 31.823 -0.045 0.000 0.914 90 V HN 0.400 nan 8.190 nan 0.000 0.487 91 V N 4.469 124.351 119.914 -0.053 0.000 2.769 91 V HA 0.812 4.932 4.120 0.001 0.000 0.312 91 V C -0.738 175.341 176.094 -0.025 0.000 1.061 91 V CA -0.831 61.448 62.300 -0.035 0.000 0.931 91 V CB 1.964 33.768 31.823 -0.031 0.000 1.010 91 V HN 0.630 nan 8.190 nan 0.000 0.433 92 L N 2.655 123.870 121.223 -0.012 0.000 2.393 92 L HA 0.655 4.996 4.340 0.001 0.000 0.260 92 L C -2.510 174.367 176.870 0.011 0.000 1.002 92 L CA -1.867 52.972 54.840 -0.002 0.000 0.818 92 L CB 2.803 44.862 42.059 -0.001 0.000 1.369 92 L HN 0.493 nan 8.230 nan 0.000 0.412 93 P HA -0.026 nan 4.420 nan 0.000 0.267 93 P C 0.458 177.793 177.300 0.059 0.000 1.200 93 P CA -0.046 63.081 63.100 0.044 0.000 0.772 93 P CB 0.400 32.122 31.700 0.037 0.000 0.855 94 H N 2.318 121.383 119.070 -0.008 0.000 2.353 94 H HA -0.176 4.381 4.556 0.001 0.000 0.298 94 H C 1.887 177.210 175.328 -0.009 0.000 1.103 94 H CA 2.486 58.529 56.048 -0.009 0.000 1.293 94 H CB -0.507 29.249 29.762 -0.010 0.000 1.372 94 H HN 0.573 nan 8.280 nan 0.000 0.501 95 G N 1.153 109.990 108.800 0.062 0.000 2.421 95 G HA2 -0.198 3.763 3.960 0.001 0.000 0.216 95 G HA3 -0.198 3.763 3.960 0.001 0.000 0.216 95 G C 2.064 176.934 174.900 -0.049 0.000 1.171 95 G CA 1.017 46.120 45.100 0.006 0.000 0.775 95 G HN 0.421 nan 8.290 nan 0.000 0.543 96 I N 0.489 121.045 120.570 -0.023 0.000 2.142 96 I HA -0.187 3.983 4.170 0.001 0.000 0.240 96 I C 2.839 178.929 176.117 -0.046 0.000 1.078 96 I CA 1.418 62.707 61.300 -0.018 0.000 1.343 96 I CB -0.310 37.701 38.000 0.018 0.000 1.046 96 I HN 0.148 nan 8.210 nan 0.000 0.405 97 K N 0.529 120.888 120.400 -0.067 0.000 2.074 97 K HA -0.266 4.055 4.320 0.001 0.000 0.209 97 K C 1.933 178.462 176.600 -0.119 0.000 1.048 97 K CA 2.035 58.270 56.287 -0.087 0.000 0.926 97 K CB -0.403 32.036 32.500 -0.101 0.000 0.713 97 K HN 0.248 nan 8.250 nan 0.000 0.444 98 N N 0.775 119.367 118.700 -0.180 0.000 2.058 98 N HA -0.184 4.556 4.740 0.001 0.000 0.191 98 N C 1.986 177.435 175.510 -0.101 0.000 1.037 98 N CA 1.569 54.516 53.050 -0.171 0.000 0.848 98 N CB -0.306 38.041 38.487 -0.234 0.000 1.021 98 N HN -0.014 nan 8.380 nan 0.000 0.422 99 Q N 0.147 119.896 119.800 -0.084 0.000 2.077 99 Q HA -0.109 4.232 4.340 0.001 0.000 0.206 99 Q C 2.430 178.394 176.000 -0.059 0.000 0.989 99 Q CA 1.869 57.633 55.803 -0.067 0.000 0.853 99 Q CB -0.444 28.254 28.738 -0.067 0.000 0.907 99 Q HN 0.556 nan 8.270 nan 0.000 0.418 100 R N -0.056 120.412 120.500 -0.053 0.000 2.082 100 R HA -0.152 4.189 4.340 0.001 0.000 0.234 100 R C 2.728 178.998 176.300 -0.050 0.000 1.136 100 R CA 1.913 57.986 56.100 -0.045 0.000 0.935 100 R CB -0.345 29.933 30.300 -0.037 0.000 0.842 100 R HN 0.498 nan 8.270 nan 0.000 0.430 101 Q N 0.786 120.552 119.800 -0.057 0.000 2.096 101 Q HA -0.219 4.122 4.340 0.001 0.000 0.204 101 Q C 2.154 178.126 176.000 -0.048 0.000 0.982 101 Q CA 1.977 57.748 55.803 -0.053 0.000 0.850 101 Q CB -0.137 28.565 28.738 -0.060 0.000 0.901 101 Q HN 0.407 nan 8.270 nan 0.000 0.422 102 K N -0.161 120.209 120.400 -0.050 0.000 2.097 102 K HA -0.070 4.250 4.320 0.001 0.000 0.206 102 K C 1.498 178.075 176.600 -0.039 0.000 1.049 102 K CA 1.215 57.476 56.287 -0.043 0.000 0.933 102 K CB -0.315 32.160 32.500 -0.043 0.000 0.717 102 K HN 0.017 nan 8.250 nan 0.000 0.442 103 L N 1.350 122.548 121.223 -0.043 0.000 2.693 103 L HA 0.198 4.538 4.340 0.001 0.000 0.242 103 L C 1.360 178.206 176.870 -0.039 0.000 1.157 103 L CA 0.597 55.413 54.840 -0.040 0.000 0.929 103 L CB -1.326 40.708 42.059 -0.042 0.000 1.103 103 L HN 0.793 nan 8.230 nan 0.000 0.430 104 G N -0.244 108.533 108.800 -0.039 0.000 2.160 104 G HA2 -0.281 3.680 3.960 0.001 0.000 0.251 104 G HA3 -0.281 3.680 3.960 0.001 0.000 0.251 104 G C 0.374 175.248 174.900 -0.042 0.000 1.008 104 G CA 0.073 45.151 45.100 -0.038 0.000 0.724 104 G HN 0.508 nan 8.290 nan 0.000 0.514 105 R N -1.007 119.465 120.500 -0.046 0.000 2.668 105 R HA 0.514 4.855 4.340 0.001 0.000 0.279 105 R C 0.788 177.059 176.300 -0.047 0.000 0.976 105 R CA -0.248 55.822 56.100 -0.050 0.000 0.978 105 R CB 1.460 31.726 30.300 -0.056 0.000 1.133 105 R HN 0.400 nan 8.270 nan 0.000 0.484 106 C N 1.775 121.046 119.300 -0.047 0.000 2.634 106 C HA 0.069 4.529 4.460 0.001 0.000 0.417 106 C C 2.213 177.177 174.990 -0.042 0.000 1.334 106 C CA 0.303 59.295 59.018 -0.043 0.000 1.829 106 C CB -0.254 27.460 27.740 -0.042 0.000 2.665 106 C HN 0.982 nan 8.230 nan 0.000 0.614 107 G N 4.448 113.223 108.800 -0.041 0.000 2.442 107 G HA2 0.011 3.972 3.960 0.001 0.000 0.219 107 G HA3 0.011 3.972 3.960 0.001 0.000 0.219 107 G C 0.347 175.226 174.900 -0.035 0.000 1.141 107 G CA 0.745 45.819 45.100 -0.042 0.000 0.763 107 G HN 0.712 nan 8.290 nan 0.000 0.554 108 L N 1.164 122.367 121.223 -0.033 0.000 2.381 108 L HA 0.403 4.744 4.340 0.001 0.000 0.268 108 L C -2.202 174.653 176.870 -0.026 0.000 0.997 108 L CA -2.338 52.486 54.840 -0.027 0.000 0.818 108 L CB 2.807 44.848 42.059 -0.030 0.000 1.310 108 L HN -0.103 nan 8.230 nan 0.000 0.416 109 P HA 0.062 nan 4.420 nan 0.000 0.272 109 P C -1.140 176.153 177.300 -0.013 0.000 1.223 109 P CA -0.558 62.533 63.100 -0.014 0.000 0.784 109 P CB 0.884 32.590 31.700 0.010 0.000 0.923 110 K N 2.046 122.438 120.400 -0.014 0.000 2.349 110 K HA 0.211 4.532 4.320 0.001 0.000 0.288 110 K C -0.502 176.100 176.600 0.005 0.000 1.058 110 K CA -0.443 55.835 56.287 -0.015 0.000 0.953 110 K CB -0.591 31.898 32.500 -0.018 0.000 0.997 110 K HN 0.283 nan 8.250 nan 0.000 0.477 111 L N 4.559 125.781 121.223 -0.002 0.000 2.361 111 L HA 0.329 4.669 4.340 0.001 0.000 0.278 111 L C -0.837 176.042 176.870 0.016 0.000 1.113 111 L CA 0.844 55.698 54.840 0.023 0.000 0.849 111 L CB 0.764 42.831 42.059 0.013 0.000 1.155 111 L HN 0.711 nan 8.230 nan 0.000 0.452 112 T N 6.805 121.388 114.554 0.047 0.000 2.809 112 T HA 0.536 4.886 4.350 0.001 0.000 0.284 112 T C -0.367 174.375 174.700 0.070 0.000 0.992 112 T CA -0.347 61.781 62.100 0.047 0.000 0.957 112 T CB 0.715 69.613 68.868 0.050 0.000 0.942 112 T HN 0.406 nan 8.240 nan 0.000 0.439 113 L N 4.110 125.379 121.223 0.077 0.000 2.305 113 L HA 0.546 4.887 4.340 0.001 0.000 0.284 113 L C -0.442 176.520 176.870 0.153 0.000 1.013 113 L CA -0.941 53.974 54.840 0.125 0.000 0.819 113 L CB 1.393 43.558 42.059 0.176 0.000 1.227 113 L HN 0.404 nan 8.230 nan 0.000 0.417 114 L N 2.975 124.273 121.223 0.125 0.000 2.264 114 L HA 0.454 4.795 4.340 0.001 0.000 0.289 114 L C 0.159 177.102 176.870 0.122 0.000 1.044 114 L CA -0.049 54.860 54.840 0.114 0.000 0.807 114 L CB 1.447 43.547 42.059 0.069 0.000 1.192 114 L HN 0.565 nan 8.230 nan 0.000 0.425 115 S N 2.548 118.337 115.700 0.149 0.000 2.750 115 S HA 0.291 4.761 4.470 0.001 0.000 0.276 115 S C 0.443 175.128 174.600 0.141 0.000 1.165 115 S CA -0.721 57.542 58.200 0.105 0.000 1.047 115 S CB 1.184 64.446 63.200 0.103 0.000 1.056 115 S HN 0.688 nan 8.310 nan 0.000 0.481 116 K N 1.792 122.260 120.400 0.112 0.000 2.167 116 K HA -0.025 4.296 4.320 0.001 0.000 0.203 116 K C 2.084 178.837 176.600 0.254 0.000 1.052 116 K CA 1.385 57.771 56.287 0.165 0.000 0.956 116 K CB -0.050 32.498 32.500 0.080 0.000 0.735 116 K HN 0.703 nan 8.250 nan 0.000 0.451 117 S N 0.729 116.522 115.700 0.155 0.000 2.446 117 S HA 0.010 4.481 4.470 0.001 0.000 0.225 117 S C 1.203 175.893 174.600 0.150 0.000 1.016 117 S CA 0.220 58.533 58.200 0.188 0.000 0.943 117 S CB -0.244 62.999 63.200 0.073 0.000 0.786 117 S HN 0.368 nan 8.310 nan 0.000 0.508 118 L N -0.855 120.348 121.223 -0.032 0.000 4.496 118 L HA -0.197 4.144 4.340 0.001 0.000 0.419 118 L C -0.134 176.542 176.870 -0.324 0.000 1.139 118 L CA 0.330 55.074 54.840 -0.160 0.000 0.975 118 L CB -2.189 39.760 42.059 -0.183 0.000 2.099 118 L HN 0.593 nan 8.230 nan 0.000 0.818 119 Y N 1.165 121.177 120.300 -0.480 0.000 2.480 119 Y HA 0.504 5.054 4.550 0.001 0.000 0.341 119 Y C -0.059 175.395 175.900 -0.744 0.000 1.031 119 Y CA 0.040 57.913 58.100 -0.378 0.000 1.295 119 Y CB 0.324 38.651 38.460 -0.221 0.000 1.162 119 Y HN -0.018 nan 8.280 nan 0.000 0.523 120 F N 3.424 122.841 119.950 -0.889 0.000 2.588 120 F HA 0.224 4.751 4.527 0.001 0.000 0.314 120 F C -0.478 174.814 175.800 -0.847 0.000 1.069 120 F CA -1.443 56.026 58.000 -0.885 0.000 0.931 120 F CB 1.208 39.402 39.000 -1.343 0.000 1.260 120 F HN 0.339 nan 8.300 nan 0.000 0.465 121 D N 1.483 121.718 120.400 -0.274 0.000 2.352 121 D HA 0.129 4.770 4.640 0.001 0.000 0.245 121 D C 0.297 176.590 176.300 -0.011 0.000 1.224 121 D CA 0.182 54.149 54.000 -0.054 0.000 0.879 121 D CB 0.085 40.932 40.800 0.079 0.000 1.057 121 D HN 0.315 nan 8.370 nan 0.000 0.491 122 F N 1.565 121.480 119.950 -0.057 0.000 2.802 122 F HA -0.037 4.490 4.527 0.001 0.000 0.300 122 F C 2.539 178.394 175.800 0.092 0.000 1.168 122 F CA 0.390 58.410 58.000 0.034 0.000 1.433 122 F CB -0.118 38.855 39.000 -0.046 0.000 1.115 122 F HN 0.405 nan 8.300 nan 0.000 0.582 123 S N -1.890 113.935 115.700 0.208 0.000 2.522 123 S HA -0.027 4.444 4.470 0.001 0.000 0.227 123 S C 1.175 175.846 174.600 0.119 0.000 0.986 123 S CA 0.086 58.372 58.200 0.143 0.000 0.929 123 S CB -0.443 62.824 63.200 0.112 0.000 0.769 123 S HN 0.146 nan 8.310 nan 0.000 0.529 124 S N 1.059 116.844 115.700 0.141 0.000 2.562 124 S HA 0.144 4.615 4.470 0.001 0.000 0.281 124 S C 1.195 175.813 174.600 0.030 0.000 1.333 124 S CA -0.483 57.773 58.200 0.093 0.000 1.052 124 S CB 0.469 63.747 63.200 0.130 0.000 0.884 124 S HN 0.402 nan 8.310 nan 0.000 0.506 125 E N 3.349 123.535 120.200 -0.023 0.000 2.204 125 E HA -0.109 4.241 4.350 0.001 0.000 0.195 125 E C 1.824 178.316 176.600 -0.180 0.000 0.990 125 E CA 0.768 57.129 56.400 -0.065 0.000 0.821 125 E CB -0.218 29.450 29.700 -0.055 0.000 0.750 125 E HN 0.702 nan 8.360 nan 0.000 0.477 126 L N -0.425 120.612 121.223 -0.310 0.000 2.189 126 L HA -0.179 4.162 4.340 0.001 0.000 0.214 126 L C 1.271 177.535 176.870 -1.010 0.000 1.097 126 L CA 1.042 55.478 54.840 -0.674 0.000 0.764 126 L CB -0.192 41.325 42.059 -0.904 0.000 0.900 126 L HN 0.075 nan 8.230 nan 0.000 0.436 127 F N -1.798 118.023 119.950 -0.215 0.000 2.698 127 F HA 0.188 4.716 4.527 0.001 0.000 0.304 127 F C 1.142 176.899 175.800 -0.072 0.000 1.108 127 F CA -0.522 57.325 58.000 -0.255 0.000 1.263 127 F CB -0.105 38.526 39.000 -0.615 0.000 1.013 127 F HN -0.232 nan 8.300 nan 0.000 0.532 128 S N 3.644 119.355 115.700 0.018 0.000 2.533 128 S HA 0.074 4.544 4.470 0.001 0.000 0.282 128 S C -1.286 173.333 174.600 0.031 0.000 1.304 128 S CA -0.793 57.433 58.200 0.044 0.000 1.063 128 S CB 0.756 63.962 63.200 0.009 0.000 0.881 128 S HN 0.064 nan 8.310 nan 0.000 0.493 129 P HA -0.083 nan 4.420 nan 0.000 0.225 129 P C 0.349 177.656 177.300 0.012 0.000 1.148 129 P CA 0.962 64.085 63.100 0.040 0.000 0.779 129 P CB -0.061 31.667 31.700 0.047 0.000 0.780 130 D N -1.686 118.717 120.400 0.005 0.000 2.402 130 D HA 0.058 4.699 4.640 0.001 0.000 0.216 130 D C 0.530 176.819 176.300 -0.020 0.000 1.128 130 D CA -0.720 53.277 54.000 -0.006 0.000 0.833 130 D CB -0.829 39.971 40.800 -0.001 0.000 0.971 130 D HN 0.032 nan 8.370 nan 0.000 0.503 131 L N 1.729 122.932 121.223 -0.033 0.000 2.490 131 L HA 0.252 4.593 4.340 0.001 0.000 0.274 131 L C -2.167 174.674 176.870 -0.050 0.000 1.201 131 L CA -1.205 53.602 54.840 -0.054 0.000 0.869 131 L CB 0.053 42.056 42.059 -0.093 0.000 1.123 131 L HN -0.176 nan 8.230 nan 0.000 0.484 132 P HA 0.066 nan 4.420 nan 0.000 0.266 132 P C 0.442 177.711 177.300 -0.052 0.000 1.195 132 P CA 0.193 63.268 63.100 -0.042 0.000 0.768 132 P CB 0.506 32.184 31.700 -0.038 0.000 0.838 133 S N 2.251 117.925 115.700 -0.043 0.000 2.383 133 S HA -0.249 4.221 4.470 0.001 0.000 0.229 133 S C 1.551 176.120 174.600 -0.052 0.000 1.030 133 S CA 1.402 59.575 58.200 -0.046 0.000 1.002 133 S CB -0.976 62.203 63.200 -0.035 0.000 0.829 133 S HN 0.707 nan 8.310 nan 0.000 0.467 134 E N 1.420 121.592 120.200 -0.046 0.000 2.338 134 E HA -0.043 4.307 4.350 0.001 0.000 0.197 134 E C 1.790 178.356 176.600 -0.057 0.000 1.007 134 E CA 0.865 57.237 56.400 -0.047 0.000 0.849 134 E CB -0.467 29.209 29.700 -0.040 0.000 0.774 134 E HN 0.592 nan 8.360 nan 0.000 0.506 135 L N 0.666 121.848 121.223 -0.069 0.000 2.513 135 L HA 0.151 4.491 4.340 0.001 0.000 0.222 135 L C 1.249 178.043 176.870 -0.127 0.000 1.096 135 L CA -0.326 54.461 54.840 -0.087 0.000 0.857 135 L CB 0.358 42.367 42.059 -0.084 0.000 1.026 135 L HN -0.012 nan 8.230 nan 0.000 0.469 136 S N 1.562 117.188 115.700 -0.125 0.000 2.533 136 S HA 0.171 4.641 4.470 0.001 0.000 0.282 136 S C -2.182 172.325 174.600 -0.156 0.000 1.304 136 S CA -1.211 56.891 58.200 -0.164 0.000 1.063 136 S CB 0.475 63.605 63.200 -0.118 0.000 0.881 136 S HN -0.037 nan 8.310 nan 0.000 0.493 137 P HA 0.221 nan 4.420 nan 0.000 0.284 137 P C -0.887 176.352 177.300 -0.102 0.000 1.253 137 P CA -0.789 62.214 63.100 -0.161 0.000 0.800 137 P CB 0.688 32.241 31.700 -0.245 0.000 0.961 138 L N 4.524 125.717 121.223 -0.050 0.000 2.315 138 L HA 0.214 4.555 4.340 0.001 0.000 0.283 138 L C -0.645 176.228 176.870 0.005 0.000 1.089 138 L CA -0.250 54.578 54.840 -0.019 0.000 0.833 138 L CB 0.372 42.428 42.059 -0.005 0.000 1.170 138 L HN 0.066 nan 8.230 nan 0.000 0.442 139 V N 6.808 126.730 119.914 0.014 0.000 2.407 139 V HA 0.417 4.537 4.120 0.001 0.000 0.278 139 V C 0.150 176.299 176.094 0.092 0.000 1.037 139 V CA -0.531 61.809 62.300 0.067 0.000 0.900 139 V CB 1.363 33.222 31.823 0.060 0.000 0.983 139 V HN 0.501 nan 8.190 nan 0.000 0.459 140 I N 4.392 125.034 120.570 0.121 0.000 2.382 140 I HA 0.489 4.659 4.170 0.001 0.000 0.286 140 I C 0.182 176.392 176.117 0.156 0.000 1.002 140 I CA 0.214 61.585 61.300 0.119 0.000 1.135 140 I CB 1.382 39.439 38.000 0.095 0.000 1.288 140 I HN 0.693 nan 8.210 nan 0.000 0.448 141 T N 5.137 119.803 114.554 0.187 0.000 2.645 141 T HA 0.554 4.905 4.350 0.001 0.000 0.273 141 T C -1.188 173.659 174.700 0.244 0.000 0.960 141 T CA -0.332 61.922 62.100 0.258 0.000 1.051 141 T CB 2.419 71.511 68.868 0.374 0.000 1.366 141 T HN 0.638 nan 8.240 nan 0.000 0.536 142 Q N 0.793 120.757 119.800 0.274 0.000 2.345 142 Q HA 0.480 4.821 4.340 0.001 0.000 0.275 142 Q C -1.612 174.365 176.000 -0.037 0.000 1.063 142 Q CA -0.734 55.138 55.803 0.115 0.000 0.819 142 Q CB 2.047 30.806 28.738 0.034 0.000 1.356 142 Q HN 0.580 nan 8.270 nan 0.000 0.418 143 Q N 4.351 124.078 119.800 -0.122 0.000 2.244 143 Q HA 0.182 4.522 4.340 0.001 0.000 0.278 143 Q C -2.179 173.530 176.000 -0.485 0.000 1.093 143 Q CA -1.040 54.513 55.803 -0.417 0.000 0.916 143 Q CB 0.724 29.346 28.738 -0.193 0.000 1.159 143 Q HN 0.297 nan 8.270 nan 0.000 0.384 144 P HA -0.024 nan 4.420 nan 0.000 0.271 144 P C -0.514 176.604 177.300 -0.304 0.000 1.216 144 P CA 0.197 62.990 63.100 -0.512 0.000 0.771 144 P CB 1.346 32.670 31.700 -0.626 0.000 0.864 145 A N 4.850 127.554 122.820 -0.194 0.000 1.851 145 A HA -0.141 4.180 4.320 0.001 0.000 0.216 145 A C 1.066 178.582 177.584 -0.112 0.000 1.195 145 A CA 1.394 53.355 52.037 -0.127 0.000 0.622 145 A CB -0.734 18.213 19.000 -0.089 0.000 0.831 145 A HN 0.586 nan 8.150 nan 0.000 0.444 146 N N 0.830 119.468 118.700 -0.104 0.000 2.430 146 N HA 0.258 4.999 4.740 0.001 0.000 0.292 146 N C -1.215 174.237 175.510 -0.096 0.000 1.051 146 N CA -0.452 52.550 53.050 -0.081 0.000 0.917 146 N CB 0.783 39.237 38.487 -0.056 0.000 1.164 146 N HN 0.262 nan 8.380 nan 0.000 0.484 147 N N 0.080 118.734 118.700 -0.075 0.000 2.441 147 N HA 0.109 4.850 4.740 0.001 0.000 0.251 147 N C -0.636 174.853 175.510 -0.034 0.000 1.242 147 N CA 0.504 53.513 53.050 -0.069 0.000 0.898 147 N CB 0.446 38.914 38.487 -0.031 0.000 1.100 147 N HN 0.283 nan 8.380 nan 0.000 0.443 148 S N 0.271 115.969 115.700 -0.003 0.000 2.756 148 S HA 0.352 4.822 4.470 0.001 0.000 0.303 148 S C 1.077 175.766 174.600 0.148 0.000 1.135 148 S CA -0.634 57.606 58.200 0.068 0.000 1.066 148 S CB 1.400 64.651 63.200 0.086 0.000 1.008 148 S HN 0.644 nan 8.310 nan 0.000 0.482 149 E N 2.071 122.334 120.200 0.105 0.000 2.268 149 E HA -0.157 4.193 4.350 0.001 0.000 0.195 149 E C 1.628 178.299 176.600 0.118 0.000 0.995 149 E CA 1.323 57.787 56.400 0.108 0.000 0.836 149 E CB -0.572 29.166 29.700 0.064 0.000 0.763 149 E HN 0.761 nan 8.360 nan 0.000 0.491 150 Q N -1.478 118.394 119.800 0.121 0.000 2.030 150 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 150 Q C 2.053 178.150 176.000 0.162 0.000 0.986 150 Q CA 2.099 57.974 55.803 0.119 0.000 0.843 150 Q CB -0.344 28.465 28.738 0.118 0.000 0.904 150 Q HN 0.834 nan 8.270 nan 0.000 0.420 151 W N 1.607 122.921 121.300 0.024 0.000 2.355 151 W HA -0.225 4.436 4.660 0.001 0.000 0.309 151 W C 1.338 177.878 176.519 0.034 0.000 1.206 151 W CA 1.789 59.153 57.345 0.031 0.000 1.284 151 W CB -0.176 29.298 29.460 0.024 0.000 1.145 151 W HN 0.169 nan 8.180 nan 0.000 0.502 152 D N -0.102 120.519 120.400 0.369 0.000 2.126 152 D HA -0.296 4.345 4.640 0.001 0.000 0.190 152 D C 2.020 178.311 176.300 -0.014 0.000 1.001 152 D CA 2.212 56.315 54.000 0.171 0.000 0.841 152 D CB -0.900 40.012 40.800 0.186 0.000 0.949 152 D HN 0.387 nan 8.370 nan 0.000 0.446 153 Q N -0.302 119.502 119.800 0.008 0.000 2.119 153 Q HA -0.013 4.328 4.340 0.001 0.000 0.201 153 Q C 2.298 178.248 176.000 -0.083 0.000 0.972 153 Q CA 0.861 56.645 55.803 -0.033 0.000 0.847 153 Q CB 0.096 28.826 28.738 -0.013 0.000 0.903 153 Q HN 0.238 nan 8.270 nan 0.000 0.433 154 R N -0.043 120.401 120.500 -0.093 0.000 2.073 154 R HA -0.106 4.234 4.340 0.001 0.000 0.229 154 R C 2.256 178.467 176.300 -0.148 0.000 1.120 154 R CA 0.849 56.889 56.100 -0.100 0.000 0.967 154 R CB -0.375 29.880 30.300 -0.076 0.000 0.862 154 R HN 0.158 nan 8.270 nan 0.000 0.436 155 L N 1.458 122.482 121.223 -0.331 0.000 2.013 155 L HA -0.257 4.084 4.340 0.001 0.000 0.212 155 L C 2.393 179.164 176.870 -0.165 0.000 1.073 155 L CA 1.926 56.551 54.840 -0.359 0.000 0.753 155 L CB -0.592 41.085 42.059 -0.636 0.000 0.890 155 L HN 0.079 nan 8.230 nan 0.000 0.432 156 Q N -0.037 119.684 119.800 -0.131 0.000 2.061 156 Q HA -0.251 4.089 4.340 0.001 0.000 0.204 156 Q C 2.196 178.158 176.000 -0.063 0.000 0.984 156 Q CA 2.165 57.922 55.803 -0.077 0.000 0.846 156 Q CB -0.180 28.521 28.738 -0.062 0.000 0.902 156 Q HN 0.538 nan 8.270 nan 0.000 0.421 157 K N -0.340 120.005 120.400 -0.093 0.000 2.032 157 K HA -0.143 4.177 4.320 0.001 0.000 0.209 157 K C 2.143 178.775 176.600 0.054 0.000 1.048 157 K CA 1.622 57.825 56.287 -0.139 0.000 0.927 157 K CB -0.319 31.948 32.500 -0.389 0.000 0.712 157 K HN 0.216 nan 8.250 nan 0.000 0.441 158 L N 0.764 122.073 121.223 0.144 0.000 2.042 158 L HA -0.211 4.130 4.340 0.001 0.000 0.210 158 L C 2.378 179.301 176.870 0.088 0.000 1.076 158 L CA 1.231 56.172 54.840 0.169 0.000 0.749 158 L CB -0.418 41.675 42.059 0.057 0.000 0.893 158 L HN 0.201 nan 8.230 nan 0.000 0.432 159 I N -0.208 120.378 120.570 0.026 0.000 2.226 159 I HA -0.295 3.875 4.170 0.001 0.000 0.245 159 I C 1.940 178.071 176.117 0.022 0.000 1.100 159 I CA 1.201 62.508 61.300 0.012 0.000 1.374 159 I CB -0.400 37.592 38.000 -0.012 0.000 1.057 159 I HN 0.283 nan 8.210 nan 0.000 0.413 160 D N 0.330 120.741 120.400 0.019 0.000 2.264 160 D HA -0.108 4.532 4.640 0.001 0.000 0.208 160 D C 2.042 178.368 176.300 0.043 0.000 0.966 160 D CA 1.233 55.242 54.000 0.014 0.000 0.864 160 D CB -0.053 40.738 40.800 -0.015 0.000 0.933 160 D HN 0.372 nan 8.370 nan 0.000 0.499 161 V N -3.582 116.388 119.914 0.093 0.000 3.649 161 V HA 0.458 4.578 4.120 0.001 0.000 0.275 161 V C 1.505 177.643 176.094 0.075 0.000 1.281 161 V CA 0.617 62.988 62.300 0.117 0.000 1.143 161 V CB -0.020 31.945 31.823 0.237 0.000 0.892 161 V HN 0.189 nan 8.190 nan 0.000 0.441 162 G N 0.032 108.864 108.800 0.053 0.000 2.157 162 G HA2 -0.209 3.751 3.960 0.001 0.000 0.239 162 G HA3 -0.209 3.751 3.960 0.001 0.000 0.239 162 G C 0.070 174.979 174.900 0.015 0.000 0.982 162 G CA -0.022 45.093 45.100 0.025 0.000 0.650 162 G HN 0.728 nan 8.290 nan 0.000 0.527 163 V N 1.159 121.091 119.914 0.030 0.000 2.572 163 V HA 0.267 4.387 4.120 0.001 0.000 0.291 163 V C 1.028 177.121 176.094 -0.002 0.000 1.039 163 V CA 0.111 62.414 62.300 0.005 0.000 1.055 163 V CB 1.602 33.444 31.823 0.031 0.000 0.969 163 V HN 0.439 nan 8.190 nan 0.000 0.482 164 E N 3.876 124.068 120.200 -0.015 0.000 2.299 164 E HA 0.316 4.667 4.350 0.001 0.000 0.272 164 E C -1.212 175.388 176.600 0.000 0.000 1.043 164 E CA -0.284 56.112 56.400 -0.007 0.000 0.895 164 E CB 0.914 30.608 29.700 -0.010 0.000 1.011 164 E HN 0.519 nan 8.360 nan 0.000 0.432 165 V N 6.933 126.852 119.914 0.009 0.000 2.444 165 V HA 0.341 4.462 4.120 0.001 0.000 0.294 165 V C 0.004 176.123 176.094 0.042 0.000 1.022 165 V CA -0.682 61.632 62.300 0.023 0.000 0.850 165 V CB 1.401 33.224 31.823 0.000 0.000 0.992 165 V HN 0.625 nan 8.190 nan 0.000 0.426 166 I N 4.771 125.378 120.570 0.061 0.000 2.331 166 I HA 0.364 4.535 4.170 0.001 0.000 0.292 166 I C -0.334 175.851 176.117 0.114 0.000 0.998 166 I CA -0.668 60.677 61.300 0.074 0.000 1.267 166 I CB 1.851 39.888 38.000 0.063 0.000 1.386 166 I HN 0.300 nan 8.210 nan 0.000 0.476 167 V N 6.801 126.797 119.914 0.136 0.000 2.318 167 V HA 0.377 4.498 4.120 0.001 0.000 0.271 167 V C 0.733 176.910 176.094 0.138 0.000 1.030 167 V CA -0.634 61.786 62.300 0.200 0.000 0.844 167 V CB 0.969 32.958 31.823 0.277 0.000 1.015 167 V HN 0.846 nan 8.190 nan 0.000 0.460 168 A N 8.066 130.958 122.820 0.121 0.000 2.445 168 A HA 0.574 4.895 4.320 0.001 0.000 0.242 168 A C -2.215 175.403 177.584 0.058 0.000 1.075 168 A CA -1.028 51.056 52.037 0.079 0.000 0.777 168 A CB -0.127 18.914 19.000 0.068 0.000 1.013 168 A HN 0.637 nan 8.150 nan 0.000 0.493 169 P HA 0.066 nan 4.420 nan 0.000 0.269 169 P C 1.011 178.307 177.300 -0.006 0.000 1.217 169 P CA 0.164 63.272 63.100 0.013 0.000 0.783 169 P CB 0.306 32.014 31.700 0.014 0.000 0.898 170 T N -0.195 114.341 114.554 -0.029 0.000 2.759 170 T HA -0.161 4.189 4.350 0.001 0.000 0.269 170 T C 1.744 176.428 174.700 -0.027 0.000 1.042 170 T CA 2.224 64.297 62.100 -0.046 0.000 1.140 170 T CB -0.804 68.028 68.868 -0.061 0.000 0.864 170 T HN 0.564 nan 8.240 nan 0.000 0.455 171 S N 1.715 117.405 115.700 -0.016 0.000 2.368 171 S HA -0.081 4.389 4.470 0.001 0.000 0.224 171 S C 1.519 176.117 174.600 -0.003 0.000 1.029 171 S CA 0.934 59.129 58.200 -0.009 0.000 0.988 171 S CB -1.167 62.030 63.200 -0.005 0.000 0.838 171 S HN 0.734 nan 8.310 nan 0.000 0.462 172 T N 1.508 116.064 114.554 0.004 0.000 2.748 172 T HA 0.235 4.586 4.350 0.001 0.000 0.304 172 T C -0.110 174.597 174.700 0.011 0.000 1.041 172 T CA -0.715 61.392 62.100 0.011 0.000 1.033 172 T CB 0.121 69.002 68.868 0.021 0.000 0.995 172 T HN 0.231 nan 8.240 nan 0.000 0.536 173 N N 1.908 120.616 118.700 0.013 0.000 2.422 173 N HA 0.267 5.008 4.740 0.001 0.000 0.266 173 N C -1.495 174.030 175.510 0.024 0.000 1.007 173 N CA -2.556 50.501 53.050 0.011 0.000 0.941 173 N CB 1.624 40.110 38.487 -0.002 0.000 1.115 173 N HN 0.355 nan 8.380 nan 0.000 0.492 174 P HA -0.114 nan 4.420 nan 0.000 0.217 174 P C 1.694 179.023 177.300 0.048 0.000 1.150 174 P CA 0.787 63.915 63.100 0.047 0.000 0.832 174 P CB 0.757 32.488 31.700 0.052 0.000 0.787 175 L N -0.386 120.856 121.223 0.032 0.000 2.017 175 L HA -0.171 4.170 4.340 0.001 0.000 0.208 175 L C 2.844 179.740 176.870 0.044 0.000 1.073 175 L CA 1.682 56.539 54.840 0.029 0.000 0.745 175 L CB -0.664 41.388 42.059 -0.012 0.000 0.894 175 L HN -0.048 nan 8.230 nan 0.000 0.432 176 K N 0.440 120.852 120.400 0.020 0.000 2.063 176 K HA -0.188 4.133 4.320 0.001 0.000 0.208 176 K C 1.879 178.545 176.600 0.110 0.000 1.048 176 K CA 1.453 57.773 56.287 0.054 0.000 0.928 176 K CB -0.159 32.356 32.500 0.024 0.000 0.713 176 K HN 0.111 nan 8.250 nan 0.000 0.442 177 I N 0.789 121.405 120.570 0.076 0.000 2.179 177 I HA -0.217 3.954 4.170 0.001 0.000 0.242 177 I C 2.300 178.458 176.117 0.069 0.000 1.088 177 I CA 1.574 62.916 61.300 0.069 0.000 1.357 177 I CB -1.383 36.653 38.000 0.060 0.000 1.051 177 I HN 0.288 nan 8.210 nan 0.000 0.409 178 A N 0.618 123.485 122.820 0.077 0.000 1.877 178 A HA -0.270 4.050 4.320 0.001 0.000 0.216 178 A C 2.291 179.902 177.584 0.045 0.000 1.186 178 A CA 1.444 53.520 52.037 0.065 0.000 0.620 178 A CB -1.127 17.921 19.000 0.080 0.000 0.822 178 A HN 0.351 nan 8.150 nan 0.000 0.443 179 F N 1.380 121.258 119.950 -0.120 0.000 2.095 179 F HA -0.228 4.299 4.527 0.001 0.000 0.298 179 F C 1.868 177.440 175.800 -0.380 0.000 1.104 179 F CA 2.277 60.112 58.000 -0.275 0.000 1.232 179 F CB -0.255 38.634 39.000 -0.185 0.000 0.987 179 F HN 0.273 nan 8.300 nan 0.000 0.475 180 D N 0.226 120.597 120.400 -0.047 0.000 2.097 180 D HA -0.144 4.496 4.640 0.001 0.000 0.195 180 D C 2.398 178.662 176.300 -0.059 0.000 0.989 180 D CA 1.501 55.473 54.000 -0.047 0.000 0.827 180 D CB -0.915 39.918 40.800 0.056 0.000 0.966 180 D HN 0.354 nan 8.370 nan 0.000 0.456 181 A N 0.596 123.396 122.820 -0.034 0.000 1.940 181 A HA -0.148 4.173 4.320 0.001 0.000 0.219 181 A C 2.366 179.921 177.584 -0.047 0.000 1.176 181 A CA 1.081 53.105 52.037 -0.021 0.000 0.631 181 A CB -0.742 18.259 19.000 0.001 0.000 0.814 181 A HN 0.214 nan 8.150 nan 0.000 0.446 182 L N -1.925 119.233 121.223 -0.108 0.000 2.095 182 L HA -0.088 4.253 4.340 0.001 0.000 0.204 182 L C 2.625 179.453 176.870 -0.069 0.000 1.080 182 L CA 0.924 55.699 54.840 -0.109 0.000 0.759 182 L CB -0.613 41.357 42.059 -0.148 0.000 0.914 182 L HN 0.388 nan 8.230 nan 0.000 0.439 183 H N 0.131 119.082 119.070 -0.198 0.000 2.353 183 H HA -0.040 4.517 4.556 0.001 0.000 0.300 183 H C 2.226 177.482 175.328 -0.120 0.000 1.090 183 H CA 1.110 57.034 56.048 -0.208 0.000 1.327 183 H CB -0.416 29.175 29.762 -0.283 0.000 1.383 183 H HN 0.286 nan 8.280 nan 0.000 0.508 184 A N 0.396 123.241 122.820 0.042 0.000 2.225 184 A HA -0.131 4.190 4.320 0.001 0.000 0.215 184 A C 2.217 179.801 177.584 -0.001 0.000 1.164 184 A CA 1.187 53.233 52.037 0.014 0.000 0.710 184 A CB -0.381 18.625 19.000 0.011 0.000 0.780 184 A HN 0.280 nan 8.150 nan 0.000 0.473 185 R N -1.502 118.995 120.500 -0.006 0.000 2.472 185 R HA 0.250 4.591 4.340 0.001 0.000 0.279 185 R C 0.263 176.550 176.300 -0.022 0.000 0.953 185 R CA -0.141 55.950 56.100 -0.015 0.000 1.088 185 R CB 0.024 30.312 30.300 -0.019 0.000 1.197 185 R HN 0.414 nan 8.270 nan 0.000 0.536 186 R N -0.003 120.484 120.500 -0.021 0.000 3.770 186 R HA -0.150 4.191 4.340 0.001 0.000 0.305 186 R C -0.965 175.307 176.300 -0.046 0.000 1.184 186 R CA 0.561 56.637 56.100 -0.039 0.000 0.823 186 R CB -1.750 28.524 30.300 -0.042 0.000 1.285 186 R HN 0.201 nan 8.270 nan 0.000 0.499 187 L N 0.116 121.324 121.223 -0.026 0.000 2.270 187 L HA 0.261 4.601 4.340 0.001 0.000 0.286 187 L C 1.525 178.388 176.870 -0.011 0.000 1.059 187 L CA 0.177 54.994 54.840 -0.038 0.000 0.839 187 L CB 0.915 42.953 42.059 -0.035 0.000 1.221 187 L HN 0.280 nan 8.230 nan 0.000 0.431 188 K N 2.894 123.245 120.400 -0.080 0.000 2.276 188 K HA 0.148 4.469 4.320 0.001 0.000 0.198 188 K C 0.807 177.345 176.600 -0.103 0.000 1.052 188 K CA 0.566 56.791 56.287 -0.103 0.000 0.984 188 K CB 0.266 32.676 32.500 -0.149 0.000 0.836 188 K HN 0.280 nan 8.250 nan 0.000 0.490 189 K N 1.057 121.305 120.400 -0.253 0.000 2.264 189 K HA 0.487 4.808 4.320 0.001 0.000 0.277 189 K C -0.998 175.447 176.600 -0.258 0.000 1.067 189 K CA -0.375 55.604 56.287 -0.514 0.000 0.900 189 K CB 0.929 32.631 32.500 -1.331 0.000 1.124 189 K HN 0.334 nan 8.250 nan 0.000 0.469 190 I N 1.193 121.843 120.570 0.133 0.000 2.406 190 I HA 0.131 4.302 4.170 0.001 0.000 0.290 190 I C 0.189 176.593 176.117 0.478 0.000 0.999 190 I CA -0.695 60.762 61.300 0.261 0.000 1.124 190 I CB 2.002 40.156 38.000 0.255 0.000 1.289 190 I HN 0.363 nan 8.210 nan 0.000 0.441 191 S N 7.282 123.236 115.700 0.423 0.000 2.442 191 S HA 0.606 5.077 4.470 0.001 0.000 0.297 191 S C -0.532 174.231 174.600 0.272 0.000 1.131 191 S CA -0.549 57.878 58.200 0.378 0.000 1.092 191 S CB 0.501 63.910 63.200 0.349 0.000 0.998 191 S HN 0.446 nan 8.310 nan 0.000 0.478 192 I N 4.978 125.708 120.570 0.267 0.000 2.307 192 I HA 0.286 4.456 4.170 0.001 0.000 0.289 192 I C 0.884 177.185 176.117 0.305 0.000 1.021 192 I CA -0.144 61.307 61.300 0.252 0.000 1.224 192 I CB 1.281 39.438 38.000 0.261 0.000 1.376 192 I HN 0.770 nan 8.210 nan 0.000 0.470 193 E N 4.561 124.905 120.200 0.240 0.000 2.474 193 E HA 0.261 4.611 4.350 0.001 0.000 0.195 193 E C 0.982 177.689 176.600 0.179 0.000 1.039 193 E CA 0.038 56.600 56.400 0.271 0.000 0.881 193 E CB 0.573 30.447 29.700 0.290 0.000 0.970 193 E HN 0.978 nan 8.360 nan 0.000 0.486 194 G N 0.629 109.385 108.800 -0.073 0.000 2.358 194 G HA2 0.131 4.092 3.960 0.001 0.000 0.198 194 G HA3 0.131 4.092 3.960 0.001 0.000 0.198 194 G C -0.040 174.589 174.900 -0.452 0.000 1.220 194 G CA -0.378 44.314 45.100 -0.679 0.000 1.187 194 G HN 0.671 nan 8.290 nan 0.000 0.544 195 G N -0.690 107.851 108.800 -0.432 0.000 3.439 195 G HA2 0.302 4.263 3.960 0.001 0.000 0.684 195 G HA3 0.302 4.263 3.960 0.001 0.000 0.684 195 G C -1.101 173.526 174.900 -0.454 0.000 1.005 195 G CA 0.479 45.394 45.100 -0.309 0.000 0.837 195 G HN 0.892 nan 8.290 nan 0.000 0.470 196 P HA -0.240 nan 4.420 nan 0.000 0.217 196 P C 2.244 179.635 177.300 0.151 0.000 1.158 196 P CA 2.571 65.766 63.100 0.158 0.000 0.887 196 P CB 0.046 31.826 31.700 0.133 0.000 0.792 197 S N -1.850 113.878 115.700 0.046 0.000 2.428 197 S HA -0.081 4.390 4.470 0.001 0.000 0.230 197 S C 1.897 176.521 174.600 0.042 0.000 1.014 197 S CA 1.172 59.408 58.200 0.061 0.000 0.957 197 S CB -1.488 61.730 63.200 0.030 0.000 0.784 197 S HN -0.029 nan 8.310 nan 0.000 0.499 198 V N 0.697 120.588 119.914 -0.038 0.000 2.323 198 V HA -0.084 4.037 4.120 0.001 0.000 0.244 198 V C 2.318 178.439 176.094 0.043 0.000 1.041 198 V CA 1.524 63.797 62.300 -0.045 0.000 1.025 198 V CB -1.175 30.572 31.823 -0.127 0.000 0.656 198 V HN 0.413 nan 8.190 nan 0.000 0.451 199 Y N 0.865 121.241 120.300 0.126 0.000 2.114 199 Y HA -0.276 4.275 4.550 0.001 0.000 0.282 199 Y C 2.720 178.655 175.900 0.059 0.000 1.165 199 Y CA 1.987 60.167 58.100 0.134 0.000 1.148 199 Y CB -0.938 37.731 38.460 0.349 0.000 0.972 199 Y HN 0.152 nan 8.280 nan 0.000 0.504 200 R N 0.782 121.459 120.500 0.294 0.000 2.080 200 R HA -0.172 4.168 4.340 0.001 0.000 0.236 200 R C 2.073 178.444 176.300 0.118 0.000 1.137 200 R CA 1.999 58.237 56.100 0.231 0.000 0.943 200 R CB -0.759 29.681 30.300 0.234 0.000 0.846 200 R HN 0.481 nan 8.270 nan 0.000 0.431 201 Q N -0.790 119.053 119.800 0.072 0.000 2.124 201 Q HA -0.081 4.260 4.340 0.001 0.000 0.202 201 Q C 2.041 178.010 176.000 -0.052 0.000 0.977 201 Q CA 1.752 57.559 55.803 0.008 0.000 0.850 201 Q CB -0.183 28.560 28.738 0.008 0.000 0.901 201 Q HN 0.479 nan 8.270 nan 0.000 0.429 202 A N 0.647 123.446 122.820 -0.035 0.000 1.897 202 A HA -0.120 4.201 4.320 0.001 0.000 0.215 202 A C 2.051 179.536 177.584 -0.164 0.000 1.181 202 A CA 0.890 52.872 52.037 -0.090 0.000 0.620 202 A CB -0.589 18.405 19.000 -0.011 0.000 0.821 202 A HN 0.264 nan 8.150 nan 0.000 0.443 203 L N 0.462 121.581 121.223 -0.174 0.000 2.012 203 L HA -0.207 4.134 4.340 0.001 0.000 0.210 203 L C 3.029 179.560 176.870 -0.564 0.000 1.073 203 L CA 1.813 56.449 54.840 -0.340 0.000 0.748 203 L CB -0.465 41.420 42.059 -0.289 0.000 0.891 203 L HN 0.606 nan 8.230 nan 0.000 0.431 204 S N -0.738 114.636 115.700 -0.543 0.000 2.453 204 S HA -0.068 4.402 4.470 0.001 0.000 0.231 204 S C 1.847 176.264 174.600 -0.306 0.000 1.005 204 S CA 0.497 58.377 58.200 -0.532 0.000 0.949 204 S CB -0.272 62.755 63.200 -0.287 0.000 0.774 204 S HN 0.244 nan 8.310 nan 0.000 0.510 205 L N 1.330 122.410 121.223 -0.240 0.000 2.395 205 L HA 0.210 4.551 4.340 0.001 0.000 0.218 205 L C 1.853 178.593 176.870 -0.215 0.000 1.130 205 L CA 1.345 56.066 54.840 -0.199 0.000 0.826 205 L CB -1.896 40.046 42.059 -0.195 0.000 0.941 205 L HN 0.673 nan 8.230 nan 0.000 0.451 206 G N 1.316 109.968 108.800 -0.247 0.000 2.225 206 G HA2 -0.283 3.677 3.960 0.001 0.000 0.264 206 G HA3 -0.283 3.677 3.960 0.001 0.000 0.264 206 G C 0.906 175.696 174.900 -0.183 0.000 1.060 206 G CA 0.585 45.561 45.100 -0.207 0.000 0.833 206 G HN 0.569 nan 8.290 nan 0.000 0.498 207 I N -3.121 117.306 120.570 -0.238 0.000 3.968 207 I HA 0.435 4.605 4.170 0.001 0.000 0.328 207 I C 0.502 176.549 176.117 -0.118 0.000 1.290 207 I CA -0.381 60.743 61.300 -0.294 0.000 1.163 207 I CB 0.494 38.040 38.000 -0.756 0.000 1.024 207 I HN -0.056 nan 8.210 nan 0.000 0.413 208 V N 3.740 123.604 119.914 -0.084 0.000 2.408 208 V HA 0.138 4.258 4.120 0.001 0.000 0.267 208 V C 0.557 176.657 176.094 0.009 0.000 1.047 208 V CA 0.023 62.318 62.300 -0.008 0.000 0.937 208 V CB 0.985 32.788 31.823 -0.033 0.000 0.999 208 V HN 0.280 nan 8.190 nan 0.000 0.472 209 D N 3.811 124.249 120.400 0.063 0.000 2.216 209 D HA 0.120 4.761 4.640 0.001 0.000 0.208 209 D C 0.882 177.202 176.300 0.033 0.000 0.960 209 D CA 0.783 54.819 54.000 0.060 0.000 0.861 209 D CB 0.705 41.571 40.800 0.110 0.000 0.985 209 D HN 0.448 nan 8.370 nan 0.000 0.493 210 R N -0.245 120.270 120.500 0.024 0.000 2.774 210 R HA 0.521 4.861 4.340 0.001 0.000 0.272 210 R C -1.677 174.608 176.300 -0.025 0.000 1.000 210 R CA -0.833 55.251 56.100 -0.026 0.000 0.906 210 R CB 2.390 32.632 30.300 -0.097 0.000 1.227 210 R HN -0.092 nan 8.270 nan 0.000 0.468 211 L N 1.742 122.939 121.223 -0.043 0.000 2.381 211 L HA 0.412 4.753 4.340 0.001 0.000 0.274 211 L C -1.190 175.626 176.870 -0.090 0.000 0.988 211 L CA -0.318 54.525 54.840 0.006 0.000 0.824 211 L CB 1.509 43.607 42.059 0.064 0.000 1.263 211 L HN 0.568 nan 8.230 nan 0.000 0.410 212 H N 5.937 125.022 119.070 0.024 0.000 2.594 212 H HA 0.449 5.005 4.556 0.001 0.000 0.304 212 H C -1.106 174.270 175.328 0.080 0.000 1.068 212 H CA -0.474 55.592 56.048 0.031 0.000 1.308 212 H CB 1.912 31.659 29.762 -0.025 0.000 1.409 212 H HN 0.470 nan 8.280 nan 0.000 0.460 213 L N 3.495 124.836 121.223 0.197 0.000 2.356 213 L HA 0.294 4.635 4.340 0.001 0.000 0.277 213 L C -0.317 176.637 176.870 0.139 0.000 0.996 213 L CA -0.300 54.635 54.840 0.157 0.000 0.822 213 L CB 1.919 44.086 42.059 0.179 0.000 1.256 213 L HN 0.391 nan 8.230 nan 0.000 0.413 214 T N 6.377 120.991 114.554 0.100 0.000 2.767 214 T HA 0.591 4.942 4.350 0.001 0.000 0.284 214 T C -0.107 174.548 174.700 -0.075 0.000 0.973 214 T CA 0.018 62.111 62.100 -0.010 0.000 0.996 214 T CB 0.568 69.466 68.868 0.050 0.000 0.927 214 T HN 0.406 nan 8.240 nan 0.000 0.456 215 I N 2.935 123.417 120.570 -0.145 0.000 2.354 215 I HA 0.527 4.698 4.170 0.001 0.000 0.286 215 I C 0.463 176.493 176.117 -0.145 0.000 1.007 215 I CA -0.812 60.421 61.300 -0.111 0.000 1.167 215 I CB 1.200 39.154 38.000 -0.077 0.000 1.320 215 I HN 0.632 nan 8.210 nan 0.000 0.458 216 A N 8.661 131.419 122.820 -0.104 0.000 2.310 216 A HA 0.598 4.919 4.320 0.001 0.000 0.299 216 A C -2.147 175.394 177.584 -0.072 0.000 1.147 216 A CA -1.520 50.461 52.037 -0.093 0.000 0.818 216 A CB 0.052 19.018 19.000 -0.056 0.000 1.096 216 A HN 0.531 nan 8.150 nan 0.000 0.495 217 P HA 0.064 nan 4.420 nan 0.000 0.232 217 P C -1.135 176.144 177.300 -0.035 0.000 1.738 217 P CA 0.186 63.257 63.100 -0.049 0.000 0.948 217 P CB -0.805 30.867 31.700 -0.045 0.000 1.943 218 N N 0.727 119.407 118.700 -0.034 0.000 2.494 218 N HA 0.450 5.191 4.740 0.001 0.000 0.270 218 N C -1.168 174.326 175.510 -0.027 0.000 1.285 218 N CA -1.048 51.986 53.050 -0.026 0.000 0.812 218 N CB 1.681 40.156 38.487 -0.020 0.000 1.557 218 N HN -0.101 nan 8.380 nan 0.000 0.487 219 I N 1.163 121.720 120.570 -0.022 0.000 2.378 219 I HA 0.435 4.606 4.170 0.001 0.000 0.291 219 I C -0.622 175.484 176.117 -0.019 0.000 0.992 219 I CA -0.808 60.479 61.300 -0.022 0.000 1.154 219 I CB 1.599 39.588 38.000 -0.019 0.000 1.315 219 I HN 0.397 nan 8.210 nan 0.000 0.448 220 I N 6.013 126.570 120.570 -0.021 0.000 2.439 220 I HA 0.348 4.519 4.170 0.001 0.000 0.283 220 I C -0.981 175.125 176.117 -0.019 0.000 1.023 220 I CA -0.262 61.027 61.300 -0.018 0.000 1.100 220 I CB 1.595 39.584 38.000 -0.018 0.000 1.238 220 I HN 0.502 nan 8.210 nan 0.000 0.445 221 C N 5.707 124.998 119.300 -0.015 0.000 2.396 221 C HA 0.611 5.072 4.460 0.001 0.000 0.321 221 C C -1.724 173.259 174.990 -0.012 0.000 1.233 221 C CA -1.107 57.902 59.018 -0.015 0.000 1.440 221 C CB 0.977 28.709 27.740 -0.014 0.000 2.110 221 C HN 0.546 nan 8.230 nan 0.000 0.473 222 P HA 0.287 nan 4.420 nan 0.000 0.274 222 P C -0.663 176.627 177.300 -0.016 0.000 1.246 222 P CA -0.487 62.604 63.100 -0.014 0.000 0.795 222 P CB 0.378 32.070 31.700 -0.012 0.000 1.006 223 V N 2.242 122.144 119.914 -0.020 0.000 2.475 223 V HA -0.089 4.032 4.120 0.001 0.000 0.292 223 V C 1.602 177.685 176.094 -0.018 0.000 1.003 223 V CA 0.772 63.057 62.300 -0.024 0.000 1.120 223 V CB -0.401 31.403 31.823 -0.031 0.000 0.937 223 V HN 0.586 nan 8.190 nan 0.000 0.476 224 E N 2.683 122.873 120.200 -0.016 0.000 2.047 224 E HA -0.091 4.260 4.350 0.001 0.000 0.191 224 E C 0.866 177.461 176.600 -0.009 0.000 0.987 224 E CA 1.216 57.610 56.400 -0.010 0.000 0.799 224 E CB 0.117 29.813 29.700 -0.007 0.000 0.752 224 E HN 0.572 nan 8.360 nan 0.000 0.449 225 S N 0.717 116.410 115.700 -0.011 0.000 2.620 225 S HA 0.266 4.736 4.470 0.001 0.000 0.244 225 S C -2.782 171.807 174.600 -0.018 0.000 1.192 225 S CA -1.793 56.403 58.200 -0.007 0.000 1.148 225 S CB 0.846 64.047 63.200 0.003 0.000 1.106 225 S HN -0.193 nan 8.310 nan 0.000 0.474 226 P HA -0.028 nan 4.420 nan 0.000 0.260 226 P C 1.081 178.348 177.300 -0.055 0.000 1.172 226 P CA -0.125 62.951 63.100 -0.040 0.000 0.760 226 P CB 0.402 32.093 31.700 -0.015 0.000 0.773 227 L N 4.693 125.813 121.223 -0.172 0.000 2.034 227 L HA -0.184 4.157 4.340 0.001 0.000 0.217 227 L C 1.071 177.803 176.870 -0.231 0.000 1.077 227 L CA 2.241 56.881 54.840 -0.333 0.000 0.769 227 L CB -0.814 40.813 42.059 -0.720 0.000 0.890 227 L HN 0.285 nan 8.230 nan 0.000 0.435 228 F N 0.218 120.217 119.950 0.082 0.000 2.772 228 F HA 0.608 5.135 4.527 0.002 0.000 0.302 228 F C 1.068 176.920 175.800 0.087 0.000 1.136 228 F CA -0.429 57.642 58.000 0.120 0.000 1.322 228 F CB -0.463 38.570 39.000 0.055 0.000 0.967 228 F HN 0.172 nan 8.300 nan 0.000 0.513 229 G N 0.242 109.158 108.800 0.194 0.000 2.692 229 G HA2 0.193 4.154 3.960 0.001 0.000 0.686 229 G HA3 0.193 4.154 3.960 0.001 0.000 0.686 229 G C 0.128 175.072 174.900 0.073 0.000 1.243 229 G CA -0.274 44.900 45.100 0.123 0.000 0.782 229 G HN 0.480 nan 8.290 nan 0.000 0.625 230 K N -0.940 119.488 120.400 0.046 0.000 2.455 230 K HA 0.803 5.124 4.320 0.001 0.000 0.206 230 K C 1.525 178.139 176.600 0.024 0.000 1.027 230 K CA 1.320 57.622 56.287 0.025 0.000 1.113 230 K CB 0.108 32.616 32.500 0.012 0.000 0.850 230 K HN 2.398 nan 8.250 nan 0.000 0.503 231 I N 1.274 121.866 120.570 0.037 0.000 2.270 231 I HA 0.635 4.805 4.170 0.001 0.000 0.294 231 I C 1.858 177.996 176.117 0.035 0.000 1.164 231 I CA 0.380 61.700 61.300 0.033 0.000 1.680 231 I CB -1.171 36.852 38.000 0.039 0.000 1.494 231 I HN 0.572 nan 8.210 nan 0.000 0.767 232 S N 1.720 117.433 115.700 0.022 0.000 2.423 232 S HA -0.194 4.276 4.470 0.001 0.000 0.238 232 S C 2.040 176.655 174.600 0.025 0.000 1.028 232 S CA 2.772 60.982 58.200 0.017 0.000 1.000 232 S CB -1.020 62.183 63.200 0.005 0.000 0.797 232 S HN 1.600 nan 8.310 nan 0.000 0.487 233 D N -0.044 120.371 120.400 0.026 0.000 4.269 233 D HA -0.117 4.524 4.640 0.001 0.000 0.343 233 D C 0.957 177.278 176.300 0.034 0.000 1.351 233 D CA 2.912 56.928 54.000 0.026 0.000 1.052 233 D CB -1.830 38.986 40.800 0.028 0.000 0.912 233 D HN 1.175 nan 8.370 nan 0.000 0.642 234 D N -0.884 119.548 120.400 0.054 0.000 2.505 234 D HA 0.573 5.213 4.640 0.001 0.000 0.250 234 D C 0.174 176.543 176.300 0.114 0.000 1.164 234 D CA 0.471 54.514 54.000 0.071 0.000 0.870 234 D CB 1.130 41.970 40.800 0.067 0.000 1.160 234 D HN 0.965 nan 8.370 nan 0.000 0.549 235 S N 0.555 116.307 115.700 0.086 0.000 2.592 235 S HA 0.836 5.306 4.470 0.001 0.000 0.271 235 S C -0.111 174.595 174.600 0.176 0.000 1.326 235 S CA -0.372 57.866 58.200 0.063 0.000 1.024 235 S CB 0.331 63.541 63.200 0.015 0.000 0.921 235 S HN 1.528 nan 8.310 nan 0.000 0.527 236 F N -1.358 118.584 119.950 -0.013 0.000 2.719 236 F HA 0.718 5.245 4.527 0.001 0.000 0.309 236 F C -0.829 174.955 175.800 -0.027 0.000 1.138 236 F CA -0.576 57.409 58.000 -0.025 0.000 0.943 236 F CB 1.075 40.051 39.000 -0.040 0.000 1.304 236 F HN 0.821 nan 8.300 nan 0.000 0.445 237 T N -0.732 113.908 114.554 0.142 0.000 2.924 237 T HA 0.807 5.158 4.350 0.001 0.000 0.291 237 T C -0.920 173.917 174.700 0.227 0.000 1.045 237 T CA -0.504 61.631 62.100 0.058 0.000 1.015 237 T CB 1.844 70.715 68.868 0.006 0.000 1.103 237 T HN 1.176 nan 8.240 nan 0.000 0.496 238 T N 0.053 114.687 114.554 0.134 0.000 2.853 238 T HA 0.544 4.894 4.350 0.001 0.000 0.311 238 T C -1.333 173.375 174.700 0.014 0.000 1.307 238 T CA -0.831 61.321 62.100 0.086 0.000 1.019 238 T CB 1.950 70.873 68.868 0.092 0.000 1.264 238 T HN 0.824 nan 8.240 nan 0.000 0.497 239 R N 2.239 122.739 120.500 -0.000 0.000 2.643 239 R HA 0.809 5.150 4.340 0.001 0.000 0.272 239 R C -0.902 175.383 176.300 -0.025 0.000 0.995 239 R CA -0.727 55.363 56.100 -0.017 0.000 1.032 239 R CB 0.904 31.203 30.300 -0.002 0.000 1.126 239 R HN 0.562 nan 8.270 nan 0.000 0.505 240 L N 1.868 123.072 121.223 -0.032 0.000 2.341 240 L HA 0.552 4.893 4.340 0.001 0.000 0.267 240 L C -0.887 176.048 176.870 0.109 0.000 1.009 240 L CA -1.244 53.596 54.840 0.000 0.000 0.819 240 L CB 2.293 44.230 42.059 -0.204 0.000 1.323 240 L HN 0.292 nan 8.230 nan 0.000 0.425 241 V N 2.821 122.833 119.914 0.162 0.000 2.357 241 V HA 0.248 4.369 4.120 0.001 0.000 0.284 241 V C -0.133 176.071 176.094 0.184 0.000 1.018 241 V CA -0.568 61.817 62.300 0.141 0.000 0.841 241 V CB 1.685 33.548 31.823 0.066 0.000 0.991 241 V HN 0.418 nan 8.190 nan 0.000 0.437 242 L N 6.124 127.432 121.223 0.141 0.000 2.462 242 L HA 0.309 4.649 4.340 0.001 0.000 0.272 242 L C 0.366 177.157 176.870 -0.132 0.000 1.166 242 L CA 1.004 55.756 54.840 -0.146 0.000 0.880 242 L CB 0.115 42.085 42.059 -0.149 0.000 1.142 242 L HN 0.698 nan 8.230 nan 0.000 0.473 246 S N 2.179 117.921 115.700 0.071 0.000 2.615 246 S HA 0.987 5.458 4.470 0.001 0.000 0.269 246 S C -1.484 173.223 174.600 0.178 0.000 1.161 246 S CA 0.231 58.506 58.200 0.125 0.000 0.817 246 S CB 1.648 64.936 63.200 0.148 0.000 1.131 246 S HN 1.630 nan 8.310 nan 0.000 0.467 247 S N 0.928 116.736 115.700 0.182 0.000 2.595 247 S HA 0.793 5.264 4.470 0.001 0.000 0.281 247 S C -0.289 174.455 174.600 0.240 0.000 1.117 247 S CA -0.217 58.069 58.200 0.142 0.000 0.873 247 S CB 1.263 64.476 63.200 0.022 0.000 1.108 247 S HN 1.493 nan 8.310 nan 0.000 0.477 248 S N 0.495 116.344 115.700 0.249 0.000 2.669 248 S HA 0.572 5.043 4.470 0.001 0.000 0.270 248 S C -2.068 172.593 174.600 0.103 0.000 1.225 248 S CA -1.212 57.135 58.200 0.245 0.000 0.991 248 S CB 0.162 63.556 63.200 0.322 0.000 0.987 248 S HN 0.564 nan 8.310 nan 0.000 0.552 249 P HA 0.077 nan 4.420 nan 0.000 0.226 249 P C 0.183 177.503 177.300 0.033 0.000 1.153 249 P CA 0.865 63.994 63.100 0.048 0.000 0.777 249 P CB -0.388 31.337 31.700 0.042 0.000 0.794 250 N N -0.925 117.798 118.700 0.038 0.000 2.461 250 N HA 0.175 4.916 4.740 0.001 0.000 0.188 250 N C 1.069 176.574 175.510 -0.008 0.000 1.134 250 N CA 0.656 53.717 53.050 0.017 0.000 0.878 250 N CB -0.239 38.263 38.487 0.025 0.000 0.972 250 N HN 0.073 nan 8.380 nan 0.000 0.456 251 G N 0.205 108.996 108.800 -0.015 0.000 2.132 251 G HA2 -0.248 3.712 3.960 0.001 0.000 0.234 251 G HA3 -0.248 3.712 3.960 0.001 0.000 0.234 251 G C -0.286 174.551 174.900 -0.104 0.000 0.989 251 G CA -0.369 44.705 45.100 -0.044 0.000 0.676 251 G HN 0.098 nan 8.290 nan 0.000 0.522 252 L N 0.659 121.783 121.223 -0.164 0.000 2.380 252 L HA 0.576 4.917 4.340 0.001 0.000 0.273 252 L C 1.000 177.541 176.870 -0.549 0.000 1.138 252 L CA -0.182 54.444 54.840 -0.356 0.000 0.832 252 L CB 1.048 42.838 42.059 -0.447 0.000 1.124 252 L HN 0.184 nan 8.230 nan 0.000 0.454 253 I N 3.025 123.297 120.570 -0.497 0.000 2.385 253 I HA 0.320 4.491 4.170 0.001 0.000 0.294 253 I C -0.773 175.016 176.117 -0.547 0.000 0.988 253 I CA -0.315 60.760 61.300 -0.376 0.000 1.265 253 I CB 0.833 38.736 38.000 -0.162 0.000 1.388 253 I HN 0.291 nan 8.210 nan 0.000 0.480 254 F N 3.761 123.708 119.950 -0.004 0.000 2.482 254 F HA 0.513 5.040 4.527 0.001 0.000 0.331 254 F C 0.272 176.047 175.800 -0.043 0.000 1.115 254 F CA -0.607 57.392 58.000 -0.002 0.000 0.955 254 F CB 1.963 40.967 39.000 0.006 0.000 1.136 254 F HN 0.379 nan 8.300 nan 0.000 0.452 255 S N 3.220 118.979 115.700 0.098 0.000 2.547 255 S HA 0.720 5.191 4.470 0.001 0.000 0.281 255 S C -1.092 173.398 174.600 -0.183 0.000 1.118 255 S CA -1.025 57.100 58.200 -0.124 0.000 0.947 255 S CB 2.270 65.355 63.200 -0.192 0.000 1.053 255 S HN 0.760 nan 8.310 nan 0.000 0.482 256 R N 1.822 122.109 120.500 -0.355 0.000 2.393 256 R HA 0.569 4.909 4.340 0.001 0.000 0.315 256 R C -1.869 174.162 176.300 -0.449 0.000 0.952 256 R CA -0.549 55.306 56.100 -0.407 0.000 0.842 256 R CB 0.919 30.981 30.300 -0.396 0.000 1.163 256 R HN 0.802 nan 8.270 nan 0.000 0.450 257 Y N 1.973 122.169 120.300 -0.175 0.000 2.468 257 Y HA 0.327 4.878 4.550 0.001 0.000 0.342 257 Y C -0.130 175.704 175.900 -0.111 0.000 1.021 257 Y CA -0.894 57.142 58.100 -0.106 0.000 1.079 257 Y CB 1.644 40.064 38.460 -0.065 0.000 1.226 257 Y HN 0.383 nan 8.280 nan 0.000 0.460 258 K N 1.369 121.832 120.400 0.106 0.000 2.227 258 K HA 0.505 4.826 4.320 0.001 0.000 0.280 258 K C -1.502 175.129 176.600 0.052 0.000 1.041 258 K CA -0.360 55.955 56.287 0.048 0.000 0.905 258 K CB 0.772 33.289 32.500 0.030 0.000 1.068 258 K HN 0.484 nan 8.250 nan 0.000 0.470 259 V N 6.636 126.562 119.914 0.020 0.000 2.488 259 V HA 0.271 4.391 4.120 0.001 0.000 0.277 259 V C 0.281 176.371 176.094 -0.008 0.000 1.046 259 V CA -0.440 61.855 62.300 -0.008 0.000 0.986 259 V CB 0.516 32.318 31.823 -0.034 0.000 0.989 259 V HN 0.671 nan 8.190 nan 0.000 0.475 260 I N 6.706 127.270 120.570 -0.011 0.000 2.304 260 I HA 0.399 4.569 4.170 0.001 0.000 0.291 260 I C 0.339 176.444 176.117 -0.020 0.000 1.018 260 I CA -0.541 60.755 61.300 -0.007 0.000 1.260 260 I CB 0.724 38.725 38.000 0.002 0.000 1.390 260 I HN 0.478 nan 8.210 nan 0.000 0.475 261 R N 4.504 124.992 120.500 -0.020 0.000 2.441 261 R HA 0.394 4.735 4.340 0.001 0.000 0.284 261 R C -0.248 176.037 176.300 -0.024 0.000 1.070 261 R CA -0.686 55.395 56.100 -0.032 0.000 1.047 261 R CB 0.069 30.353 30.300 -0.026 0.000 1.016 261 R HN 0.647 nan 8.270 nan 0.000 0.477 262 D N 0.000 120.380 120.400 -0.033 0.000 6.856 262 D HA 0.000 4.641 4.640 0.001 0.000 0.175 262 D CA 0.000 53.986 54.000 -0.022 0.000 0.868 262 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 262 D HN 0.000 nan 8.370 nan 0.000 0.683