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 2o18_1_B DATA FIRST_RESID 13 DATA SEQUENCE TEVTVLEGKT XGTFWRASIP GIDAKRSAEL KEKIQTQLDA DDQLLSTYKK DATA SEQUENCE DSALXRFNDS QSLSPWPVSE AXADIVTTSL RIGAKTDGAX DITVGPLVNL DATA SEQUENCE WGFGXXXXXX XXXSQEQIDA XKAKTGLQHL TVINQSHQQY LQKDLPDLYV DATA SEQUENCE DLSTVGEGYA ADHLARLXEQ EGISRYLVSV GGALNSRGXN GEGLPWRVAI DATA SEQUENCE QXXXXXXXXX QAVVDINGHG ISTSGSYRNY YELDGKRLSH VIDPQTGRPI DATA SEQUENCE EHNLVSVTVI APTALEADAW DTGLXVLGPE KAKEVVRREG LAVYXITKEG DATA SEQUENCE DSFKTWXSPQ FKSFLVSE 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.695 174.700 -0.009 0.000 1.109 13 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 13 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 14 E N 0.907 121.111 120.200 0.007 0.000 2.718 14 E HA 0.489 4.839 4.350 -0.001 0.000 0.263 14 E C -0.591 176.029 176.600 0.032 0.000 1.434 14 E CA -0.611 55.799 56.400 0.017 0.000 1.106 14 E CB 0.478 30.194 29.700 0.025 0.000 1.029 14 E HN 0.348 nan 8.360 nan 0.000 0.631 15 V N 1.003 120.948 119.914 0.052 0.000 2.663 15 V HA 0.105 4.225 4.120 -0.001 0.000 0.286 15 V C -0.817 175.339 176.094 0.103 0.000 1.085 15 V CA -0.534 61.825 62.300 0.098 0.000 0.916 15 V CB 1.994 33.870 31.823 0.087 0.000 1.039 15 V HN 0.598 nan 8.190 nan 0.000 0.453 16 T N 4.775 119.401 114.554 0.119 0.000 2.882 16 T HA 0.612 4.961 4.350 -0.001 0.000 0.287 16 T C -0.257 174.503 174.700 0.100 0.000 0.992 16 T CA -0.286 61.870 62.100 0.092 0.000 1.076 16 T CB 1.483 70.401 68.868 0.082 0.000 0.961 16 T HN 0.786 nan 8.240 nan 0.000 0.490 17 V N 2.443 122.395 119.914 0.063 0.000 2.531 17 V HA 0.741 4.861 4.120 -0.001 0.000 0.301 17 V C -0.974 175.124 176.094 0.006 0.000 1.034 17 V CA -1.006 61.319 62.300 0.041 0.000 0.865 17 V CB 1.106 32.944 31.823 0.025 0.000 0.995 17 V HN 0.729 nan 8.190 nan 0.000 0.424 18 L N 5.149 126.376 121.223 0.006 0.000 2.346 18 L HA 0.852 5.192 4.340 -0.001 0.000 0.276 18 L C -0.071 176.597 176.870 -0.337 0.000 1.006 18 L CA -0.397 54.425 54.840 -0.031 0.000 0.817 18 L CB 1.980 44.148 42.059 0.183 0.000 1.272 18 L HN 0.992 nan 8.230 nan 0.000 0.421 19 E N 1.675 121.494 120.200 -0.635 0.000 2.433 19 E HA 0.881 5.230 4.350 -0.001 0.000 0.278 19 E C -0.911 174.952 176.600 -1.228 0.000 0.976 19 E CA -0.946 54.768 56.400 -1.144 0.000 0.793 19 E CB 2.882 32.249 29.700 -0.554 0.000 1.311 19 E HN 0.632 nan 8.360 nan 0.000 0.460 20 G N 0.527 108.437 108.800 -1.483 0.000 2.428 20 G HA2 0.383 4.342 3.960 -0.001 0.000 0.305 20 G HA3 0.383 4.342 3.960 -0.001 0.000 0.305 20 G C -1.629 173.067 174.900 -0.340 0.000 1.260 20 G CA -0.901 43.806 45.100 -0.654 0.000 0.853 20 G HN 0.381 nan 8.290 nan 0.000 0.480 21 K N -0.685 119.763 120.400 0.081 0.000 2.340 21 K HA 0.832 5.151 4.320 -0.001 0.000 0.244 21 K C -0.814 175.919 176.600 0.222 0.000 0.973 21 K CA -0.651 55.677 56.287 0.069 0.000 0.828 21 K CB 2.299 34.742 32.500 -0.096 0.000 1.226 21 K HN 0.706 nan 8.250 nan 0.000 0.437 25 T N -0.710 113.685 114.554 -0.265 0.000 2.626 25 T HA 0.733 5.083 4.350 -0.001 0.000 0.299 25 T C -1.674 172.731 174.700 -0.492 0.000 1.181 25 T CA -0.473 61.410 62.100 -0.362 0.000 1.053 25 T CB 1.006 69.828 68.868 -0.076 0.000 1.566 25 T HN 0.076 nan 8.240 nan 0.000 0.486 26 F N 2.186 122.162 119.950 0.042 0.000 2.458 26 F HA 0.726 5.253 4.527 -0.000 0.000 0.330 26 F C -0.036 175.817 175.800 0.089 0.000 1.082 26 F CA -0.863 57.143 58.000 0.011 0.000 0.995 26 F CB 1.304 40.270 39.000 -0.057 0.000 1.170 26 F HN 0.529 nan 8.300 nan 0.000 0.478 27 W N 2.989 124.385 121.300 0.159 0.000 2.844 27 W HA 0.814 5.474 4.660 -0.000 0.000 0.340 27 W C -1.681 174.869 176.519 0.052 0.000 1.093 27 W CA -1.080 56.304 57.345 0.066 0.000 1.212 27 W CB 1.711 31.176 29.460 0.008 0.000 1.422 27 W HN 0.620 nan 8.180 nan 0.000 0.515 28 R N 1.983 122.635 120.500 0.253 0.000 2.740 28 R HA 0.725 5.064 4.340 -0.001 0.000 0.273 28 R C -1.804 174.624 176.300 0.214 0.000 0.998 28 R CA -0.589 55.537 56.100 0.044 0.000 0.900 28 R CB 2.253 32.530 30.300 -0.037 0.000 1.223 28 R HN 0.735 nan 8.270 nan 0.000 0.466 29 A N 1.812 124.720 122.820 0.147 0.000 2.429 29 A HA 0.509 4.829 4.320 -0.001 0.000 0.289 29 A C -1.413 176.187 177.584 0.028 0.000 1.043 29 A CA -0.588 51.510 52.037 0.102 0.000 0.722 29 A CB 2.003 21.122 19.000 0.198 0.000 1.243 29 A HN 0.551 nan 8.150 nan 0.000 0.415 30 S N 2.001 117.658 115.700 -0.070 0.000 2.433 30 S HA 0.693 5.162 4.470 -0.001 0.000 0.310 30 S C -0.406 174.144 174.600 -0.084 0.000 1.097 30 S CA -0.225 57.957 58.200 -0.031 0.000 1.103 30 S CB 0.398 63.604 63.200 0.010 0.000 0.992 30 S HN 0.554 nan 8.310 nan 0.000 0.469 31 I N 3.910 124.565 120.570 0.141 0.000 2.608 31 I HA 0.388 4.558 4.170 -0.001 0.000 0.295 31 I C -2.538 173.766 176.117 0.313 0.000 1.049 31 I CA -2.833 58.596 61.300 0.216 0.000 1.063 31 I CB 2.485 40.565 38.000 0.134 0.000 1.248 31 I HN 0.302 nan 8.210 nan 0.000 0.424 32 P HA -0.003 nan 4.420 nan 0.000 0.266 32 P C 0.033 177.419 177.300 0.143 0.000 1.195 32 P CA -0.008 63.228 63.100 0.227 0.000 0.768 32 P CB 0.361 32.170 31.700 0.182 0.000 0.838 33 G N 3.134 111.994 108.800 0.100 0.000 2.487 33 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.265 33 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.265 33 G C -0.266 174.673 174.900 0.065 0.000 0.661 33 G CA 0.147 45.289 45.100 0.071 0.000 1.031 33 G HN 0.543 nan 8.290 nan 0.000 0.296 34 I N 1.386 121.992 120.570 0.060 0.000 3.074 34 I HA 0.378 4.548 4.170 -0.001 0.000 0.310 34 I C -0.674 175.467 176.117 0.040 0.000 1.153 34 I CA -1.452 59.879 61.300 0.051 0.000 0.993 34 I CB 2.208 40.243 38.000 0.059 0.000 1.237 34 I HN 0.692 nan 8.210 nan 0.000 0.443 35 D N 4.051 124.471 120.400 0.033 0.000 2.313 35 D HA 0.343 4.983 4.640 -0.001 0.000 0.247 35 D C 0.899 177.215 176.300 0.027 0.000 1.094 35 D CA -0.064 53.952 54.000 0.027 0.000 0.925 35 D CB 1.605 42.418 40.800 0.022 0.000 1.188 35 D HN 0.613 nan 8.370 nan 0.000 0.430 36 A N 2.007 124.841 122.820 0.023 0.000 1.940 36 A HA -0.344 3.976 4.320 -0.001 0.000 0.221 36 A C 1.978 179.575 177.584 0.023 0.000 1.190 36 A CA 2.461 54.512 52.037 0.023 0.000 0.647 36 A CB -0.907 18.104 19.000 0.018 0.000 0.821 36 A HN 0.645 nan 8.150 nan 0.000 0.457 37 K N -0.405 120.007 120.400 0.020 0.000 2.026 37 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 37 K C 2.150 178.762 176.600 0.020 0.000 1.048 37 K CA 1.900 58.198 56.287 0.018 0.000 0.929 37 K CB -0.274 32.235 32.500 0.015 0.000 0.713 37 K HN 0.310 nan 8.250 nan 0.000 0.439 38 R N 0.062 120.575 120.500 0.021 0.000 2.148 38 R HA 0.096 4.435 4.340 -0.001 0.000 0.227 38 R C 1.989 178.306 176.300 0.027 0.000 1.103 38 R CA 1.684 57.797 56.100 0.022 0.000 0.983 38 R CB -0.555 29.759 30.300 0.024 0.000 0.874 38 R HN 0.198 nan 8.270 nan 0.000 0.451 39 S N 0.031 115.751 115.700 0.033 0.000 2.356 39 S HA -0.103 4.367 4.470 -0.001 0.000 0.223 39 S C 1.932 176.559 174.600 0.046 0.000 1.032 39 S CA 1.180 59.406 58.200 0.043 0.000 1.005 39 S CB -0.393 62.833 63.200 0.043 0.000 0.867 39 S HN 0.556 nan 8.310 nan 0.000 0.449 40 A N 1.397 124.239 122.820 0.037 0.000 1.933 40 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 40 A C 1.997 179.600 177.584 0.031 0.000 1.175 40 A CA 1.441 53.500 52.037 0.037 0.000 0.628 40 A CB -0.460 18.556 19.000 0.028 0.000 0.814 40 A HN 0.563 nan 8.150 nan 0.000 0.444 41 E N -0.216 119.996 120.200 0.021 0.000 2.028 41 E HA -0.091 4.259 4.350 -0.001 0.000 0.190 41 E C 1.978 178.579 176.600 0.001 0.000 0.984 41 E CA 1.025 57.430 56.400 0.009 0.000 0.800 41 E CB -0.289 29.414 29.700 0.005 0.000 0.758 41 E HN 0.594 nan 8.360 nan 0.000 0.448 42 L N 1.260 122.487 121.223 0.006 0.000 2.042 42 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 42 L C 2.684 179.553 176.870 -0.002 0.000 1.076 42 L CA 1.308 56.144 54.840 -0.008 0.000 0.749 42 L CB -0.378 41.685 42.059 0.008 0.000 0.893 42 L HN 0.089 nan 8.230 nan 0.000 0.432 43 K N 0.350 120.784 120.400 0.057 0.000 2.057 43 K HA -0.215 4.105 4.320 -0.001 0.000 0.207 43 K C 1.935 178.571 176.600 0.060 0.000 1.049 43 K CA 1.590 57.953 56.287 0.128 0.000 0.931 43 K CB 0.004 32.601 32.500 0.162 0.000 0.714 43 K HN 0.338 nan 8.250 nan 0.000 0.440 44 E N 0.402 120.619 120.200 0.028 0.000 2.077 44 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 44 E C 2.055 178.625 176.600 -0.051 0.000 0.989 44 E CA 1.249 57.650 56.400 0.002 0.000 0.800 44 E CB 0.083 29.785 29.700 0.003 0.000 0.746 44 E HN 0.300 nan 8.360 nan 0.000 0.452 45 K N 0.538 120.897 120.400 -0.068 0.000 2.057 45 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 45 K C 2.198 178.684 176.600 -0.190 0.000 1.049 45 K CA 0.984 57.205 56.287 -0.109 0.000 0.931 45 K CB -0.126 32.315 32.500 -0.099 0.000 0.714 45 K HN 0.110 nan 8.250 nan 0.000 0.440 46 I N 0.934 121.358 120.570 -0.244 0.000 2.127 46 I HA -0.320 3.850 4.170 -0.001 0.000 0.241 46 I C 2.683 178.488 176.117 -0.519 0.000 1.075 46 I CA 1.255 62.283 61.300 -0.454 0.000 1.334 46 I CB -0.211 37.413 38.000 -0.628 0.000 1.040 46 I HN 0.167 nan 8.210 nan 0.000 0.405 47 Q N 0.609 120.184 119.800 -0.374 0.000 2.135 47 Q HA -0.186 4.153 4.340 -0.001 0.000 0.204 47 Q C 2.080 177.975 176.000 -0.176 0.000 0.981 47 Q CA 2.347 58.002 55.803 -0.246 0.000 0.856 47 Q CB -0.448 28.290 28.738 0.001 0.000 0.902 47 Q HN 0.418 nan 8.270 nan 0.000 0.425 48 T N 0.106 114.574 114.554 -0.142 0.000 2.777 48 T HA -0.181 4.169 4.350 -0.001 0.000 0.266 48 T C 1.561 176.189 174.700 -0.120 0.000 1.040 48 T CA 1.409 63.449 62.100 -0.100 0.000 1.141 48 T CB -0.186 68.636 68.868 -0.076 0.000 0.868 48 T HN 0.463 nan 8.240 nan 0.000 0.444 49 Q N 0.426 120.113 119.800 -0.189 0.000 2.016 49 Q HA -0.030 4.309 4.340 -0.001 0.000 0.200 49 Q C 2.329 178.222 176.000 -0.177 0.000 0.978 49 Q CA 1.175 56.855 55.803 -0.205 0.000 0.833 49 Q CB -0.294 28.227 28.738 -0.361 0.000 0.895 49 Q HN 0.456 nan 8.270 nan 0.000 0.427 50 L N 0.999 122.062 121.223 -0.266 0.000 2.043 50 L HA -0.256 4.084 4.340 -0.001 0.000 0.212 50 L C 2.133 178.948 176.870 -0.092 0.000 1.075 50 L CA 1.309 56.022 54.840 -0.211 0.000 0.752 50 L CB -0.526 41.316 42.059 -0.362 0.000 0.891 50 L HN 0.310 nan 8.230 nan 0.000 0.432 51 D N 0.061 120.408 120.400 -0.087 0.000 2.097 51 D HA -0.173 4.466 4.640 -0.001 0.000 0.195 51 D C 2.232 178.530 176.300 -0.004 0.000 0.989 51 D CA 1.565 55.546 54.000 -0.032 0.000 0.827 51 D CB -0.076 40.707 40.800 -0.028 0.000 0.966 51 D HN 0.336 nan 8.370 nan 0.000 0.456 52 A N 1.259 124.075 122.820 -0.007 0.000 1.883 52 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 52 A C 1.862 179.483 177.584 0.062 0.000 1.186 52 A CA 1.945 53.997 52.037 0.026 0.000 0.624 52 A CB -0.511 18.506 19.000 0.029 0.000 0.822 52 A HN 0.046 nan 8.150 nan 0.000 0.444 53 D N -0.453 120.002 120.400 0.092 0.000 2.117 53 D HA -0.133 4.507 4.640 -0.001 0.000 0.197 53 D C 1.605 177.967 176.300 0.103 0.000 0.987 53 D CA 1.656 55.751 54.000 0.158 0.000 0.829 53 D CB -0.463 40.473 40.800 0.226 0.000 0.961 53 D HN 0.599 nan 8.370 nan 0.000 0.460 54 D N -0.357 120.084 120.400 0.068 0.000 2.117 54 D HA -0.174 4.466 4.640 -0.001 0.000 0.198 54 D C 1.868 178.204 176.300 0.059 0.000 0.982 54 D CA 0.951 54.988 54.000 0.061 0.000 0.828 54 D CB 0.058 40.883 40.800 0.040 0.000 0.967 54 D HN -0.070 nan 8.370 nan 0.000 0.464 55 Q N -0.222 119.607 119.800 0.048 0.000 2.291 55 Q HA -0.073 4.267 4.340 -0.001 0.000 0.206 55 Q C 1.755 177.782 176.000 0.044 0.000 0.976 55 Q CA 0.834 56.664 55.803 0.046 0.000 0.875 55 Q CB -0.324 28.435 28.738 0.036 0.000 0.927 55 Q HN 0.420 nan 8.270 nan 0.000 0.450 56 L N -0.685 120.563 121.223 0.042 0.000 2.034 56 L HA 0.004 4.344 4.340 -0.001 0.000 0.203 56 L C 1.285 178.162 176.870 0.012 0.000 1.074 56 L CA 1.604 56.457 54.840 0.022 0.000 0.748 56 L CB -0.276 41.788 42.059 0.008 0.000 0.905 56 L HN 0.426 nan 8.230 nan 0.000 0.439 57 L N -2.619 118.616 121.223 0.020 0.000 2.766 57 L HA 0.406 4.745 4.340 -0.001 0.000 0.242 57 L C 0.990 177.888 176.870 0.048 0.000 1.136 57 L CA 0.062 54.910 54.840 0.013 0.000 0.933 57 L CB -1.267 40.786 42.059 -0.008 0.000 1.241 57 L HN 0.050 nan 8.230 nan 0.000 0.522 58 S N 0.693 116.441 115.700 0.080 0.000 2.549 58 S HA 0.188 4.658 4.470 -0.001 0.000 0.283 58 S C 1.460 176.129 174.600 0.115 0.000 1.320 58 S CA 0.381 58.664 58.200 0.139 0.000 1.058 58 S CB 0.524 63.828 63.200 0.173 0.000 0.882 58 S HN 0.579 nan 8.310 nan 0.000 0.498 59 T N 2.736 117.353 114.554 0.105 0.000 3.081 59 T HA 0.071 4.420 4.350 -0.001 0.000 0.255 59 T C 1.058 175.706 174.700 -0.087 0.000 1.113 59 T CA 0.492 62.583 62.100 -0.014 0.000 1.082 59 T CB -0.438 68.395 68.868 -0.058 0.000 0.939 59 T HN 0.725 nan 8.240 nan 0.000 0.506 60 Y N 1.560 121.894 120.300 0.056 0.000 2.519 60 Y HA 0.349 4.899 4.550 -0.000 0.000 0.287 60 Y C 1.138 177.062 175.900 0.039 0.000 1.128 60 Y CA -0.120 58.008 58.100 0.047 0.000 1.282 60 Y CB -0.001 38.482 38.460 0.037 0.000 1.027 60 Y HN 0.119 nan 8.280 nan 0.000 0.551 61 K N 1.126 121.628 120.400 0.170 0.000 2.253 61 K HA 0.136 4.456 4.320 -0.001 0.000 0.277 61 K C 0.521 177.164 176.600 0.072 0.000 1.053 61 K CA -0.272 56.080 56.287 0.109 0.000 0.892 61 K CB 1.048 33.604 32.500 0.093 0.000 1.102 61 K HN 0.108 nan 8.250 nan 0.000 0.469 62 K N 0.996 121.433 120.400 0.061 0.000 2.360 62 K HA -0.135 4.185 4.320 -0.001 0.000 0.201 62 K C 0.164 176.789 176.600 0.043 0.000 1.046 62 K CA 1.020 57.334 56.287 0.044 0.000 0.940 62 K CB 0.124 32.647 32.500 0.039 0.000 0.748 62 K HN 0.429 nan 8.250 nan 0.000 0.465 63 D N 0.191 120.621 120.400 0.050 0.000 2.538 63 D HA 0.019 4.659 4.640 -0.001 0.000 0.231 63 D C -0.275 176.060 176.300 0.057 0.000 1.229 63 D CA 0.032 54.064 54.000 0.053 0.000 0.828 63 D CB 0.424 41.254 40.800 0.050 0.000 1.035 63 D HN 0.089 nan 8.370 nan 0.000 0.495 64 S N -0.701 115.032 115.700 0.054 0.000 2.600 64 S HA 0.468 4.938 4.470 -0.001 0.000 0.265 64 S C 1.678 176.314 174.600 0.059 0.000 1.325 64 S CA -0.180 58.051 58.200 0.053 0.000 1.002 64 S CB 1.942 65.172 63.200 0.050 0.000 0.921 64 S HN 0.055 nan 8.310 nan 0.000 0.554 65 A N 1.347 124.203 122.820 0.059 0.000 1.865 65 A HA 0.036 4.356 4.320 -0.001 0.000 0.217 65 A C 1.252 178.887 177.584 0.085 0.000 1.191 65 A CA 1.247 53.337 52.037 0.088 0.000 0.623 65 A CB -1.058 17.974 19.000 0.052 0.000 0.826 65 A HN 0.861 nan 8.150 nan 0.000 0.444 69 F N 2.906 122.581 119.950 -0.458 0.000 2.084 69 F HA 0.000 4.527 4.527 -0.001 0.000 0.296 69 F C 1.469 176.899 175.800 -0.618 0.000 1.111 69 F CA 2.164 59.614 58.000 -0.916 0.000 1.224 69 F CB -0.444 38.150 39.000 -0.677 0.000 0.991 69 F HN 0.014 nan 8.300 nan 0.000 0.471 70 N N -0.104 118.261 118.700 -0.557 0.000 2.137 70 N HA -0.221 4.519 4.740 -0.001 0.000 0.190 70 N C 1.130 176.385 175.510 -0.425 0.000 1.017 70 N CA 1.370 54.066 53.050 -0.590 0.000 0.859 70 N CB -0.199 37.959 38.487 -0.548 0.000 1.002 70 N HN 0.293 nan 8.380 nan 0.000 0.428 71 D N 0.087 120.297 120.400 -0.317 0.000 2.317 71 D HA -0.013 4.627 4.640 -0.001 0.000 0.211 71 D C 0.598 176.749 176.300 -0.248 0.000 0.966 71 D CA 0.408 54.285 54.000 -0.205 0.000 0.876 71 D CB -0.093 40.643 40.800 -0.107 0.000 0.927 71 D HN 0.030 nan 8.370 nan 0.000 0.519 72 S N 0.439 115.883 115.700 -0.428 0.000 2.565 72 S HA 0.039 4.509 4.470 -0.001 0.000 0.276 72 S C 0.888 175.296 174.600 -0.319 0.000 1.326 72 S CA -0.316 57.651 58.200 -0.388 0.000 1.045 72 S CB 0.941 63.682 63.200 -0.766 0.000 0.918 72 S HN -0.093 nan 8.310 nan 0.000 0.505 73 Q N 2.236 121.944 119.800 -0.153 0.000 2.247 73 Q HA 0.191 4.531 4.340 -0.001 0.000 0.204 73 Q C 0.360 176.323 176.000 -0.062 0.000 0.872 73 Q CA 0.030 55.763 55.803 -0.117 0.000 0.951 73 Q CB 0.274 28.973 28.738 -0.066 0.000 1.099 73 Q HN 0.591 nan 8.270 nan 0.000 0.501 74 S N 0.665 116.355 115.700 -0.018 0.000 2.531 74 S HA 0.148 4.618 4.470 -0.001 0.000 0.279 74 S C 0.717 175.364 174.600 0.078 0.000 1.305 74 S CA -0.344 57.909 58.200 0.088 0.000 1.058 74 S CB 0.359 63.718 63.200 0.264 0.000 0.899 74 S HN 0.132 nan 8.310 nan 0.000 0.493 75 L N 4.414 125.683 121.223 0.078 0.000 2.640 75 L HA 0.288 4.628 4.340 -0.001 0.000 0.230 75 L C 1.146 178.080 176.870 0.108 0.000 1.123 75 L CA 0.418 55.303 54.840 0.074 0.000 0.900 75 L CB -0.466 41.617 42.059 0.039 0.000 1.146 75 L HN 0.772 nan 8.230 nan 0.000 0.484 76 S N -1.280 114.503 115.700 0.138 0.000 2.646 76 S HA 0.588 5.058 4.470 -0.001 0.000 0.276 76 S C -2.582 172.133 174.600 0.192 0.000 1.222 76 S CA -1.391 56.883 58.200 0.123 0.000 1.014 76 S CB 1.034 64.292 63.200 0.097 0.000 0.991 76 S HN -0.096 nan 8.310 nan 0.000 0.533 77 P HA -0.018 nan 4.420 nan 0.000 0.260 77 P C -0.979 176.541 177.300 0.367 0.000 1.172 77 P CA 0.253 63.442 63.100 0.149 0.000 0.760 77 P CB 0.156 31.733 31.700 -0.206 0.000 0.773 78 W N 7.811 129.243 121.300 0.219 0.000 2.329 78 W HA 0.265 4.924 4.660 -0.001 0.000 0.312 78 W C -2.573 173.991 176.519 0.075 0.000 1.054 78 W CA -2.817 54.629 57.345 0.168 0.000 1.245 78 W CB 1.689 31.251 29.460 0.170 0.000 1.255 78 W HN 0.331 nan 8.180 nan 0.000 0.436 79 P HA 0.065 nan 4.420 nan 0.000 0.268 79 P C -0.556 176.574 177.300 -0.284 0.000 1.204 79 P CA 0.568 63.393 63.100 -0.458 0.000 0.768 79 P CB 1.729 33.095 31.700 -0.557 0.000 0.842 80 V N -0.347 119.415 119.914 -0.253 0.000 3.182 80 V HA 0.675 4.794 4.120 -0.001 0.000 0.308 80 V C 0.201 176.195 176.094 -0.167 0.000 1.240 80 V CA -1.083 61.130 62.300 -0.146 0.000 1.063 80 V CB 1.110 32.866 31.823 -0.113 0.000 1.076 80 V HN 0.672 nan 8.190 nan 0.000 0.446 81 S N -0.667 114.956 115.700 -0.129 0.000 2.608 81 S HA 0.289 4.759 4.470 -0.001 0.000 0.261 81 S C 0.773 175.292 174.600 -0.135 0.000 1.314 81 S CA 0.604 58.730 58.200 -0.122 0.000 0.992 81 S CB 0.702 63.842 63.200 -0.101 0.000 0.935 81 S HN 0.860 nan 8.310 nan 0.000 0.564 82 E N 0.779 120.908 120.200 -0.118 0.000 2.077 82 E HA -0.026 4.324 4.350 -0.001 0.000 0.193 82 E C 1.339 177.856 176.600 -0.138 0.000 0.989 82 E CA 1.016 57.350 56.400 -0.110 0.000 0.800 82 E CB -0.371 29.278 29.700 -0.085 0.000 0.746 82 E HN 0.772 nan 8.360 nan 0.000 0.452 86 D N 0.945 121.270 120.400 -0.125 0.000 2.117 86 D HA -0.019 4.621 4.640 -0.001 0.000 0.198 86 D C 1.780 178.013 176.300 -0.111 0.000 0.982 86 D CA 1.542 55.483 54.000 -0.099 0.000 0.828 86 D CB -0.151 40.600 40.800 -0.080 0.000 0.967 86 D HN 0.585 nan 8.370 nan 0.000 0.464 87 I N 0.163 120.625 120.570 -0.182 0.000 2.142 87 I HA -0.239 3.931 4.170 -0.001 0.000 0.240 87 I C 2.312 178.361 176.117 -0.113 0.000 1.078 87 I CA 0.638 61.840 61.300 -0.162 0.000 1.343 87 I CB -0.339 37.510 38.000 -0.251 0.000 1.046 87 I HN -0.090 nan 8.210 nan 0.000 0.405 88 V N 0.529 120.372 119.914 -0.118 0.000 2.252 88 V HA -0.348 3.772 4.120 -0.001 0.000 0.249 88 V C 2.530 178.582 176.094 -0.070 0.000 1.056 88 V CA 2.659 64.907 62.300 -0.086 0.000 1.022 88 V CB -1.195 30.574 31.823 -0.090 0.000 0.641 88 V HN 0.475 nan 8.190 nan 0.000 0.445 89 T N -0.268 114.245 114.554 -0.067 0.000 2.699 89 T HA -0.235 4.115 4.350 -0.001 0.000 0.268 89 T C 1.917 176.579 174.700 -0.062 0.000 1.036 89 T CA 2.295 64.363 62.100 -0.053 0.000 1.147 89 T CB -0.411 68.431 68.868 -0.043 0.000 0.862 89 T HN 0.625 nan 8.240 nan 0.000 0.446 90 T N 1.462 115.973 114.554 -0.072 0.000 2.857 90 T HA -0.041 4.309 4.350 -0.001 0.000 0.266 90 T C 2.440 177.058 174.700 -0.136 0.000 1.048 90 T CA 1.180 63.222 62.100 -0.096 0.000 1.139 90 T CB -0.315 68.505 68.868 -0.080 0.000 0.874 90 T HN 0.307 nan 8.240 nan 0.000 0.455 91 S N 1.730 117.366 115.700 -0.108 0.000 2.359 91 S HA -0.012 4.458 4.470 -0.001 0.000 0.224 91 S C 2.043 176.582 174.600 -0.102 0.000 1.035 91 S CA 1.036 59.172 58.200 -0.106 0.000 1.018 91 S CB -0.517 62.643 63.200 -0.066 0.000 0.876 91 S HN 0.372 nan 8.310 nan 0.000 0.448 92 L N 0.741 121.920 121.223 -0.074 0.000 2.093 92 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 92 L C 2.732 179.561 176.870 -0.070 0.000 1.085 92 L CA 1.142 55.949 54.840 -0.054 0.000 0.755 92 L CB -0.442 41.598 42.059 -0.033 0.000 0.904 92 L HN 0.205 nan 8.230 nan 0.000 0.435 93 R N 0.140 120.587 120.500 -0.089 0.000 2.062 93 R HA -0.045 4.295 4.340 -0.001 0.000 0.229 93 R C 2.250 178.455 176.300 -0.157 0.000 1.128 93 R CA 1.215 57.261 56.100 -0.089 0.000 0.960 93 R CB -0.248 30.008 30.300 -0.073 0.000 0.855 93 R HN 0.306 nan 8.270 nan 0.000 0.432 94 I N 0.145 120.537 120.570 -0.295 0.000 2.761 94 I HA -0.089 4.081 4.170 -0.001 0.000 0.261 94 I C 2.299 178.233 176.117 -0.306 0.000 1.198 94 I CA 0.739 61.706 61.300 -0.556 0.000 1.482 94 I CB -0.239 37.210 38.000 -0.917 0.000 1.100 94 I HN 0.299 nan 8.210 nan 0.000 0.445 95 G N 0.576 109.274 108.800 -0.170 0.000 2.408 95 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.217 95 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.217 95 G C 1.831 176.709 174.900 -0.035 0.000 1.150 95 G CA 0.789 45.842 45.100 -0.079 0.000 0.776 95 G HN 0.464 nan 8.290 nan 0.000 0.542 96 A N 0.919 123.719 122.820 -0.033 0.000 1.897 96 A HA 0.116 4.436 4.320 -0.001 0.000 0.215 96 A C 2.175 179.782 177.584 0.040 0.000 1.181 96 A CA 1.535 53.574 52.037 0.003 0.000 0.620 96 A CB -0.258 18.744 19.000 0.003 0.000 0.821 96 A HN 0.327 nan 8.150 nan 0.000 0.443 97 K N 0.148 120.582 120.400 0.056 0.000 2.585 97 K HA -0.056 4.264 4.320 -0.001 0.000 0.194 97 K C 0.623 177.359 176.600 0.227 0.000 1.037 97 K CA 1.306 57.697 56.287 0.173 0.000 0.964 97 K CB -0.232 32.462 32.500 0.323 0.000 0.787 97 K HN 0.674 nan 8.250 nan 0.000 0.488 98 T N -2.344 112.295 114.554 0.142 0.000 3.296 98 T HA 0.103 4.453 4.350 -0.001 0.000 0.285 98 T C -0.523 174.227 174.700 0.084 0.000 1.014 98 T CA -0.660 61.529 62.100 0.148 0.000 0.920 98 T CB 0.062 69.021 68.868 0.152 0.000 1.143 98 T HN 0.009 nan 8.240 nan 0.000 0.522 99 D N 1.542 121.981 120.400 0.066 0.000 2.751 99 D HA -0.185 4.455 4.640 -0.001 0.000 0.233 99 D C 1.414 177.736 176.300 0.036 0.000 1.149 99 D CA 1.716 55.743 54.000 0.045 0.000 0.682 99 D CB -1.697 39.128 40.800 0.042 0.000 1.068 99 D HN 1.056 nan 8.370 nan 0.000 0.429 100 G N -1.448 107.370 108.800 0.030 0.000 2.189 100 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.267 100 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.267 100 G C 0.726 175.646 174.900 0.033 0.000 0.975 100 G CA 1.005 46.119 45.100 0.025 0.000 0.644 100 G HN 1.233 nan 8.290 nan 0.000 0.537 104 I N 0.915 121.507 120.570 0.036 0.000 3.812 104 I HA 0.158 4.328 4.170 -0.001 0.000 0.320 104 I C 1.073 177.231 176.117 0.069 0.000 1.276 104 I CA 0.370 61.696 61.300 0.044 0.000 1.164 104 I CB -0.004 38.007 38.000 0.019 0.000 1.009 104 I HN 0.259 nan 8.210 nan 0.000 0.431 105 T N -2.995 111.608 114.554 0.082 0.000 3.010 105 T HA 0.130 4.480 4.350 -0.001 0.000 0.257 105 T C 1.491 176.263 174.700 0.120 0.000 1.020 105 T CA 0.412 62.577 62.100 0.108 0.000 0.938 105 T CB 0.143 69.076 68.868 0.108 0.000 1.049 105 T HN 0.147 nan 8.240 nan 0.000 0.522 106 V N 2.186 122.160 119.914 0.101 0.000 2.982 106 V HA 0.047 4.167 4.120 -0.001 0.000 0.265 106 V C 2.452 178.601 176.094 0.093 0.000 1.122 106 V CA 1.927 64.282 62.300 0.091 0.000 1.143 106 V CB -1.274 30.596 31.823 0.079 0.000 0.726 106 V HN 0.664 nan 8.190 nan 0.000 0.507 107 G N 1.480 110.354 108.800 0.124 0.000 2.679 107 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.222 107 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.222 107 G C 0.136 175.005 174.900 -0.052 0.000 1.164 107 G CA 1.304 46.451 45.100 0.078 0.000 0.769 107 G HN 0.620 nan 8.290 nan 0.000 0.610 108 P HA 0.005 nan 4.420 nan 0.000 0.225 108 P C 1.864 179.150 177.300 -0.024 0.000 1.148 108 P CA 0.744 63.783 63.100 -0.102 0.000 0.779 108 P CB -0.036 31.617 31.700 -0.079 0.000 0.780 109 L N -1.057 120.193 121.223 0.044 0.000 2.168 109 L HA -0.031 4.308 4.340 -0.001 0.000 0.203 109 L C 2.622 179.622 176.870 0.218 0.000 1.078 109 L CA 0.724 55.635 54.840 0.118 0.000 0.780 109 L CB -0.689 41.452 42.059 0.137 0.000 0.939 109 L HN -0.210 nan 8.230 nan 0.000 0.451 110 V N 0.337 120.349 119.914 0.163 0.000 2.490 110 V HA -0.259 3.861 4.120 -0.001 0.000 0.250 110 V C 2.309 178.513 176.094 0.182 0.000 1.061 110 V CA 1.707 64.125 62.300 0.196 0.000 1.064 110 V CB -0.692 31.204 31.823 0.122 0.000 0.670 110 V HN 0.521 nan 8.190 nan 0.000 0.461 111 N N 1.385 120.123 118.700 0.062 0.000 2.166 111 N HA -0.133 4.607 4.740 -0.001 0.000 0.186 111 N C 1.565 177.066 175.510 -0.015 0.000 1.019 111 N CA 1.580 54.626 53.050 -0.006 0.000 0.856 111 N CB -0.170 38.250 38.487 -0.111 0.000 0.993 111 N HN 0.536 nan 8.380 nan 0.000 0.426 112 L N -2.553 118.648 121.223 -0.036 0.000 2.693 112 L HA 0.245 4.585 4.340 -0.001 0.000 0.242 112 L C 0.893 177.571 176.870 -0.321 0.000 1.157 112 L CA 0.294 55.033 54.840 -0.167 0.000 0.929 112 L CB -1.168 40.769 42.059 -0.204 0.000 1.103 112 L HN 0.076 nan 8.230 nan 0.000 0.430 113 W N -0.102 121.137 121.300 -0.101 0.000 2.773 113 W HA 0.494 5.154 4.660 -0.000 0.000 0.297 113 W C 1.671 178.050 176.519 -0.232 0.000 1.050 113 W CA 0.178 57.423 57.345 -0.166 0.000 1.467 113 W CB 0.540 29.946 29.460 -0.090 0.000 0.977 113 W HN 0.285 nan 8.180 nan 0.000 0.573 114 G N 1.607 110.460 108.800 0.087 0.000 2.283 114 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.280 114 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.280 114 G C -0.312 174.698 174.900 0.184 0.000 1.029 114 G CA 0.018 45.154 45.100 0.062 0.000 0.840 114 G HN 0.308 nan 8.290 nan 0.000 0.505 115 F N 0.211 120.222 119.950 0.102 0.000 2.477 115 F HA 0.552 5.079 4.527 -0.000 0.000 0.335 115 F C 0.868 176.760 175.800 0.153 0.000 1.130 115 F CA -0.117 57.890 58.000 0.012 0.000 0.948 115 F CB 1.984 40.872 39.000 -0.186 0.000 1.154 115 F HN 0.644 nan 8.300 nan 0.000 0.439 127 Q N 0.794 120.468 119.800 -0.210 0.000 2.199 127 Q HA 0.331 4.670 4.340 -0.001 0.000 0.232 127 Q C 0.646 176.593 176.000 -0.089 0.000 0.969 127 Q CA -0.405 55.322 55.803 -0.125 0.000 0.925 127 Q CB 0.754 29.433 28.738 -0.099 0.000 1.198 127 Q HN 0.722 nan 8.270 nan 0.000 0.494 128 E N 0.593 120.764 120.200 -0.049 0.000 2.501 128 E HA -0.187 4.162 4.350 -0.001 0.000 0.203 128 E C 1.282 177.866 176.600 -0.027 0.000 1.072 128 E CA 0.723 57.110 56.400 -0.021 0.000 0.885 128 E CB 0.028 29.723 29.700 -0.009 0.000 0.813 128 E HN 0.428 nan 8.360 nan 0.000 0.556 129 Q N 0.838 120.609 119.800 -0.049 0.000 2.482 129 Q HA -0.109 4.230 4.340 -0.001 0.000 0.209 129 Q C 1.672 177.643 176.000 -0.049 0.000 0.961 129 Q CA 0.758 56.532 55.803 -0.049 0.000 0.945 129 Q CB -0.556 28.144 28.738 -0.064 0.000 1.012 129 Q HN 0.707 nan 8.270 nan 0.000 0.515 130 I N -1.930 118.610 120.570 -0.049 0.000 3.010 130 I HA -0.111 4.059 4.170 -0.001 0.000 0.271 130 I C 0.150 176.267 176.117 0.001 0.000 1.293 130 I CA 0.910 62.190 61.300 -0.033 0.000 1.452 130 I CB -0.280 37.716 38.000 -0.007 0.000 1.082 130 I HN -0.177 nan 8.210 nan 0.000 0.484 131 D N 2.443 122.844 120.400 0.001 0.000 2.312 131 D HA 0.121 4.761 4.640 -0.001 0.000 0.211 131 D C 1.485 177.787 176.300 0.004 0.000 0.964 131 D CA 0.847 54.854 54.000 0.011 0.000 0.877 131 D CB 0.011 40.816 40.800 0.009 0.000 0.924 131 D HN 0.577 nan 8.370 nan 0.000 0.515 135 A N 1.879 124.721 122.820 0.037 0.000 1.940 135 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 135 A C 1.411 179.019 177.584 0.040 0.000 1.176 135 A CA 1.507 53.570 52.037 0.043 0.000 0.631 135 A CB -0.321 18.689 19.000 0.017 0.000 0.814 135 A HN 0.293 nan 8.150 nan 0.000 0.446 136 K N 0.072 120.475 120.400 0.005 0.000 2.551 136 K HA 0.144 4.464 4.320 -0.001 0.000 0.204 136 K C -0.490 176.117 176.600 0.013 0.000 1.033 136 K CA 0.100 56.365 56.287 -0.037 0.000 1.187 136 K CB 0.049 32.522 32.500 -0.045 0.000 0.900 136 K HN 0.321 nan 8.250 nan 0.000 0.499 137 T N 0.087 114.694 114.554 0.087 0.000 2.930 137 T HA 0.666 5.015 4.350 -0.001 0.000 0.290 137 T C -0.411 174.435 174.700 0.244 0.000 1.052 137 T CA -0.625 61.556 62.100 0.134 0.000 1.017 137 T CB 2.008 70.933 68.868 0.095 0.000 1.137 137 T HN 0.323 nan 8.240 nan 0.000 0.511 138 G N 0.738 109.656 108.800 0.197 0.000 2.873 138 G HA2 0.045 4.005 3.960 -0.001 0.000 0.507 138 G HA3 0.045 4.005 3.960 -0.001 0.000 0.507 138 G C 0.240 175.185 174.900 0.074 0.000 1.440 138 G CA -0.891 44.278 45.100 0.114 0.000 1.016 138 G HN 0.695 nan 8.290 nan 0.000 0.615 139 L N 1.617 122.849 121.223 0.015 0.000 2.131 139 L HA -0.113 4.227 4.340 -0.001 0.000 0.210 139 L C 3.082 179.943 176.870 -0.016 0.000 1.092 139 L CA 1.718 56.566 54.840 0.013 0.000 0.759 139 L CB -0.140 41.917 42.059 -0.002 0.000 0.903 139 L HN 0.803 nan 8.230 nan 0.000 0.435 140 Q N -0.400 119.340 119.800 -0.100 0.000 2.541 140 Q HA -0.205 4.135 4.340 -0.001 0.000 0.215 140 Q C 1.132 177.058 176.000 -0.123 0.000 0.977 140 Q CA 1.335 57.062 55.803 -0.127 0.000 0.934 140 Q CB -0.410 28.220 28.738 -0.179 0.000 0.988 140 Q HN 0.573 nan 8.270 nan 0.000 0.521 141 H N -0.150 118.935 119.070 0.024 0.000 2.548 141 H HA 0.348 4.903 4.556 -0.001 0.000 0.265 141 H C 0.115 175.469 175.328 0.044 0.000 0.969 141 H CA 0.081 56.146 56.048 0.029 0.000 1.155 141 H CB 0.677 30.454 29.762 0.025 0.000 1.394 141 H HN 0.152 nan 8.280 nan 0.000 0.570 142 L N 0.798 122.105 121.223 0.140 0.000 2.346 142 L HA 0.330 4.669 4.340 -0.001 0.000 0.276 142 L C -0.279 176.631 176.870 0.068 0.000 1.006 142 L CA -0.257 54.652 54.840 0.114 0.000 0.817 142 L CB 2.212 44.333 42.059 0.103 0.000 1.272 142 L HN -0.074 nan 8.230 nan 0.000 0.421 143 T N 2.122 116.715 114.554 0.066 0.000 2.893 143 T HA 0.526 4.875 4.350 -0.001 0.000 0.293 143 T C -0.847 173.871 174.700 0.029 0.000 1.027 143 T CA -0.369 61.755 62.100 0.040 0.000 0.988 143 T CB 2.329 71.222 68.868 0.042 0.000 1.043 143 T HN 0.163 nan 8.240 nan 0.000 0.461 144 V N 4.082 124.005 119.914 0.015 0.000 2.448 144 V HA 0.550 4.670 4.120 -0.001 0.000 0.295 144 V C -0.463 175.648 176.094 0.029 0.000 1.025 144 V CA -0.769 61.537 62.300 0.011 0.000 0.859 144 V CB 1.406 33.221 31.823 -0.014 0.000 0.988 144 V HN 0.745 nan 8.190 nan 0.000 0.431 145 I N 4.908 125.518 120.570 0.068 0.000 2.382 145 I HA 0.465 4.635 4.170 -0.001 0.000 0.286 145 I C -0.399 175.794 176.117 0.126 0.000 1.002 145 I CA -0.448 60.901 61.300 0.083 0.000 1.135 145 I CB 1.398 39.434 38.000 0.060 0.000 1.288 145 I HN 0.519 nan 8.210 nan 0.000 0.448 146 N N 6.948 125.691 118.700 0.071 0.000 2.424 146 N HA 0.438 5.177 4.740 -0.001 0.000 0.271 146 N C -0.856 174.690 175.510 0.059 0.000 0.985 146 N CA -0.482 52.602 53.050 0.056 0.000 0.921 146 N CB 2.381 40.877 38.487 0.014 0.000 1.149 146 N HN 0.625 nan 8.380 nan 0.000 0.492 147 Q N -0.302 119.542 119.800 0.074 0.000 2.552 147 Q HA 0.334 4.673 4.340 -0.001 0.000 0.289 147 Q C 1.106 177.113 176.000 0.012 0.000 1.097 147 Q CA -0.773 55.069 55.803 0.065 0.000 0.812 147 Q CB 1.590 30.409 28.738 0.134 0.000 1.460 147 Q HN 0.642 nan 8.270 nan 0.000 0.452 148 S N -0.153 115.544 115.700 -0.006 0.000 2.365 148 S HA -0.212 4.258 4.470 -0.001 0.000 0.225 148 S C 1.117 175.564 174.600 -0.254 0.000 1.039 148 S CA 1.487 59.615 58.200 -0.119 0.000 1.033 148 S CB -0.281 62.858 63.200 -0.101 0.000 0.887 148 S HN 0.622 nan 8.310 nan 0.000 0.447 149 H N 1.633 120.699 119.070 -0.006 0.000 2.755 149 H HA 0.347 4.902 4.556 -0.001 0.000 0.273 149 H C 0.361 175.654 175.328 -0.060 0.000 1.055 149 H CA 0.243 56.275 56.048 -0.027 0.000 1.191 149 H CB 0.378 30.128 29.762 -0.020 0.000 1.536 149 H HN 0.643 nan 8.280 nan 0.000 0.529 150 Q N 0.372 120.183 119.800 0.018 0.000 2.575 150 Q HA 0.395 4.734 4.340 -0.001 0.000 0.290 150 Q C -1.566 174.346 176.000 -0.146 0.000 0.963 150 Q CA -0.921 54.805 55.803 -0.128 0.000 0.783 150 Q CB 2.113 30.714 28.738 -0.228 0.000 1.467 150 Q HN -0.013 nan 8.270 nan 0.000 0.402 151 Q N 0.177 119.776 119.800 -0.334 0.000 2.451 151 Q HA 0.790 5.129 4.340 -0.001 0.000 0.281 151 Q C -1.523 174.251 176.000 -0.376 0.000 1.099 151 Q CA -0.441 55.257 55.803 -0.176 0.000 0.806 151 Q CB 2.067 30.731 28.738 -0.122 0.000 1.419 151 Q HN 0.596 nan 8.270 nan 0.000 0.427 152 Y N -0.685 119.584 120.300 -0.051 0.000 2.544 152 Y HA 0.590 5.140 4.550 -0.000 0.000 0.342 152 Y C -0.954 174.907 175.900 -0.064 0.000 1.062 152 Y CA -0.872 57.202 58.100 -0.043 0.000 1.023 152 Y CB 1.413 39.866 38.460 -0.011 0.000 1.308 152 Y HN 0.388 nan 8.280 nan 0.000 0.457 153 L N 2.206 123.466 121.223 0.061 0.000 2.331 153 L HA 0.666 5.006 4.340 -0.001 0.000 0.275 153 L C -0.716 176.187 176.870 0.056 0.000 1.022 153 L CA -0.812 53.959 54.840 -0.115 0.000 0.812 153 L CB 2.200 43.884 42.059 -0.626 0.000 1.257 153 L HN 0.666 nan 8.230 nan 0.000 0.435 154 Q N 2.916 122.786 119.800 0.116 0.000 2.268 154 Q HA 0.350 4.690 4.340 -0.001 0.000 0.266 154 Q C -1.663 174.473 176.000 0.227 0.000 1.006 154 Q CA -0.837 55.094 55.803 0.212 0.000 0.824 154 Q CB 2.383 31.200 28.738 0.132 0.000 1.306 154 Q HN 0.604 nan 8.270 nan 0.000 0.424 155 K N 1.595 122.149 120.400 0.257 0.000 2.259 155 K HA 0.390 4.710 4.320 -0.001 0.000 0.252 155 K C -0.621 176.030 176.600 0.085 0.000 0.936 155 K CA -0.619 55.765 56.287 0.161 0.000 0.810 155 K CB 1.614 34.168 32.500 0.091 0.000 1.143 155 K HN 0.546 nan 8.250 nan 0.000 0.427 156 D N 1.716 122.166 120.400 0.084 0.000 2.349 156 D HA 0.053 4.693 4.640 -0.001 0.000 0.214 156 D C -0.212 176.075 176.300 -0.020 0.000 1.063 156 D CA -0.193 53.844 54.000 0.062 0.000 0.847 156 D CB 0.139 41.013 40.800 0.124 0.000 0.933 156 D HN 0.283 nan 8.370 nan 0.000 0.513 157 L N 0.208 121.362 121.223 -0.116 0.000 2.372 157 L HA 0.451 4.790 4.340 -0.001 0.000 0.274 157 L C -2.168 174.595 176.870 -0.178 0.000 0.988 157 L CA -2.367 52.340 54.840 -0.221 0.000 0.833 157 L CB 2.213 43.962 42.059 -0.517 0.000 1.236 157 L HN -0.309 nan 8.230 nan 0.000 0.410 158 P HA -0.125 nan 4.420 nan 0.000 0.216 158 P C 0.549 177.746 177.300 -0.172 0.000 1.153 158 P CA 1.309 64.320 63.100 -0.147 0.000 0.858 158 P CB 0.311 31.949 31.700 -0.103 0.000 0.789 159 D N -1.064 119.250 120.400 -0.143 0.000 2.350 159 D HA -0.049 4.591 4.640 -0.001 0.000 0.216 159 D C 0.842 177.081 176.300 -0.103 0.000 0.968 159 D CA 0.261 54.192 54.000 -0.114 0.000 0.894 159 D CB -0.339 40.404 40.800 -0.095 0.000 0.909 159 D HN 0.084 nan 8.370 nan 0.000 0.520 160 L N 1.041 122.173 121.223 -0.151 0.000 2.559 160 L HA -0.106 4.234 4.340 -0.001 0.000 0.282 160 L C -0.692 176.135 176.870 -0.070 0.000 1.232 160 L CA 0.631 55.408 54.840 -0.106 0.000 0.885 160 L CB 0.039 42.023 42.059 -0.124 0.000 1.131 160 L HN -0.073 nan 8.230 nan 0.000 0.498 161 Y N 4.612 124.843 120.300 -0.115 0.000 2.326 161 Y HA 0.570 5.120 4.550 -0.001 0.000 0.329 161 Y C -0.876 174.999 175.900 -0.042 0.000 0.973 161 Y CA -0.894 57.142 58.100 -0.107 0.000 1.162 161 Y CB 1.375 39.781 38.460 -0.089 0.000 1.147 161 Y HN 0.373 nan 8.280 nan 0.000 0.456 162 V N 5.733 125.454 119.914 -0.322 0.000 2.539 162 V HA 0.403 4.523 4.120 -0.001 0.000 0.292 162 V C -0.627 175.347 176.094 -0.201 0.000 1.045 162 V CA -0.545 61.676 62.300 -0.132 0.000 0.945 162 V CB 1.606 33.419 31.823 -0.017 0.000 0.993 162 V HN 0.754 nan 8.190 nan 0.000 0.464 163 D N 3.088 123.482 120.400 -0.009 0.000 2.964 163 D HA 0.412 5.052 4.640 -0.001 0.000 0.234 163 D C -0.433 175.889 176.300 0.037 0.000 1.223 163 D CA -0.397 53.626 54.000 0.038 0.000 0.889 163 D CB 2.310 43.209 40.800 0.165 0.000 1.609 163 D HN 0.423 nan 8.370 nan 0.000 0.523 164 L N 2.707 123.947 121.223 0.029 0.000 3.066 164 L HA 0.110 4.450 4.340 -0.001 0.000 0.265 164 L C 2.006 178.909 176.870 0.056 0.000 1.232 164 L CA -0.235 54.622 54.840 0.028 0.000 1.031 164 L CB 0.289 42.346 42.059 -0.004 0.000 1.379 164 L HN 0.276 nan 8.230 nan 0.000 0.563 165 S N -0.782 114.965 115.700 0.078 0.000 2.368 165 S HA -0.214 4.255 4.470 -0.001 0.000 0.225 165 S C 2.050 176.701 174.600 0.084 0.000 1.030 165 S CA 1.821 60.079 58.200 0.097 0.000 0.999 165 S CB -0.914 62.359 63.200 0.122 0.000 0.844 165 S HN 0.578 nan 8.310 nan 0.000 0.459 166 T N -1.223 113.375 114.554 0.074 0.000 3.077 166 T HA 0.114 4.463 4.350 -0.001 0.000 0.269 166 T C 1.344 176.081 174.700 0.062 0.000 1.146 166 T CA 0.830 62.970 62.100 0.067 0.000 1.091 166 T CB -0.063 68.841 68.868 0.060 0.000 0.892 166 T HN 0.355 nan 8.240 nan 0.000 0.533 167 V N -0.331 119.619 119.914 0.059 0.000 3.485 167 V HA 0.492 4.611 4.120 -0.001 0.000 0.280 167 V C 2.191 178.340 176.094 0.091 0.000 1.495 167 V CA 0.638 62.974 62.300 0.060 0.000 1.018 167 V CB -0.054 31.785 31.823 0.027 0.000 0.818 167 V HN 0.479 nan 8.190 nan 0.000 0.436 168 G N 0.613 109.471 108.800 0.096 0.000 2.446 168 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.217 168 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.217 168 G C 1.167 176.158 174.900 0.152 0.000 1.168 168 G CA 1.312 46.492 45.100 0.133 0.000 0.771 168 G HN 0.630 nan 8.290 nan 0.000 0.551 169 E N 0.398 120.665 120.200 0.111 0.000 2.085 169 E HA -0.106 4.244 4.350 -0.001 0.000 0.194 169 E C 2.762 179.412 176.600 0.084 0.000 0.994 169 E CA 0.741 57.196 56.400 0.092 0.000 0.801 169 E CB -0.505 29.246 29.700 0.085 0.000 0.743 169 E HN 0.398 nan 8.360 nan 0.000 0.453 170 G N 1.017 109.875 108.800 0.096 0.000 2.446 170 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.217 170 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.217 170 G C 1.450 176.403 174.900 0.089 0.000 1.168 170 G CA 1.130 46.283 45.100 0.089 0.000 0.771 170 G HN 0.315 nan 8.290 nan 0.000 0.551 171 Y N 2.027 122.340 120.300 0.022 0.000 2.089 171 Y HA 0.056 4.605 4.550 -0.000 0.000 0.282 171 Y C 2.945 178.868 175.900 0.039 0.000 1.139 171 Y CA 1.481 59.590 58.100 0.014 0.000 1.123 171 Y CB -0.754 37.701 38.460 -0.008 0.000 0.980 171 Y HN 0.259 nan 8.280 nan 0.000 0.493 172 A N 1.144 123.881 122.820 -0.138 0.000 1.903 172 A HA -0.288 4.032 4.320 -0.001 0.000 0.219 172 A C 2.469 179.920 177.584 -0.222 0.000 1.191 172 A CA 2.785 54.702 52.037 -0.201 0.000 0.638 172 A CB -1.728 17.267 19.000 -0.008 0.000 0.823 172 A HN 0.742 nan 8.150 nan 0.000 0.451 173 A N -0.511 122.238 122.820 -0.118 0.000 1.902 173 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 173 A C 1.841 179.344 177.584 -0.134 0.000 1.181 173 A CA 1.872 53.853 52.037 -0.094 0.000 0.623 173 A CB -0.581 18.407 19.000 -0.019 0.000 0.818 173 A HN 0.507 nan 8.150 nan 0.000 0.443 174 D N -1.555 118.760 120.400 -0.141 0.000 2.144 174 D HA -0.145 4.494 4.640 -0.001 0.000 0.200 174 D C 1.705 177.910 176.300 -0.159 0.000 0.978 174 D CA 1.367 55.297 54.000 -0.117 0.000 0.833 174 D CB -0.492 40.264 40.800 -0.073 0.000 0.961 174 D HN 0.778 nan 8.370 nan 0.000 0.470 175 H N 0.012 118.801 119.070 -0.468 0.000 2.423 175 H HA -0.049 4.506 4.556 -0.000 0.000 0.297 175 H C 2.114 177.242 175.328 -0.332 0.000 1.075 175 H CA 0.147 55.918 56.048 -0.463 0.000 1.342 175 H CB 0.262 29.567 29.762 -0.762 0.000 1.395 175 H HN 0.006 nan 8.280 nan 0.000 0.530 176 L N 0.810 121.842 121.223 -0.319 0.000 2.072 176 L HA -0.053 4.287 4.340 -0.001 0.000 0.205 176 L C 2.638 179.273 176.870 -0.392 0.000 1.079 176 L CA 1.672 56.279 54.840 -0.388 0.000 0.752 176 L CB -1.444 40.414 42.059 -0.334 0.000 0.906 176 L HN 0.341 nan 8.230 nan 0.000 0.436 177 A N -0.195 122.407 122.820 -0.364 0.000 1.978 177 A HA -0.223 4.096 4.320 -0.001 0.000 0.220 177 A C 2.301 179.663 177.584 -0.371 0.000 1.170 177 A CA 1.471 53.189 52.037 -0.532 0.000 0.636 177 A CB -0.439 18.427 19.000 -0.224 0.000 0.810 177 A HN 0.459 nan 8.150 nan 0.000 0.448 178 R N -1.476 118.914 120.500 -0.184 0.000 2.153 178 R HA 0.099 4.439 4.340 -0.001 0.000 0.218 178 R C 0.952 177.184 176.300 -0.114 0.000 1.072 178 R CA 0.204 56.257 56.100 -0.079 0.000 0.990 178 R CB -0.494 29.811 30.300 0.008 0.000 0.889 178 R HN 0.490 nan 8.270 nan 0.000 0.452 182 Q N 0.662 120.453 119.800 -0.013 0.000 2.291 182 Q HA -0.038 4.301 4.340 -0.001 0.000 0.205 182 Q C 0.628 176.622 176.000 -0.011 0.000 0.970 182 Q CA 1.105 56.901 55.803 -0.012 0.000 0.876 182 Q CB 0.148 28.871 28.738 -0.026 0.000 0.935 182 Q HN 0.131 nan 8.270 nan 0.000 0.455 183 E N -0.542 119.647 120.200 -0.020 0.000 2.476 183 E HA 0.050 4.399 4.350 -0.001 0.000 0.191 183 E C 0.842 177.450 176.600 0.014 0.000 1.064 183 E CA 0.442 56.835 56.400 -0.012 0.000 0.866 183 E CB 0.662 30.343 29.700 -0.030 0.000 0.952 183 E HN 0.495 nan 8.360 nan 0.000 0.492 184 G N 1.565 110.383 108.800 0.029 0.000 2.159 184 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.256 184 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.256 184 G C 0.353 175.296 174.900 0.072 0.000 0.977 184 G CA 0.133 45.260 45.100 0.045 0.000 0.652 184 G HN 0.292 nan 8.290 nan 0.000 0.531 185 I N 2.176 122.804 120.570 0.096 0.000 2.306 185 I HA 0.345 4.514 4.170 -0.001 0.000 0.288 185 I C 1.368 177.660 176.117 0.292 0.000 1.036 185 I CA 0.158 61.557 61.300 0.165 0.000 1.221 185 I CB 1.546 39.633 38.000 0.145 0.000 1.385 185 I HN 0.193 nan 8.210 nan 0.000 0.472 186 S N 4.867 120.685 115.700 0.196 0.000 2.512 186 S HA 0.266 4.736 4.470 -0.001 0.000 0.216 186 S C 0.736 175.223 174.600 -0.189 0.000 1.006 186 S CA -0.435 57.825 58.200 0.101 0.000 0.915 186 S CB 0.200 63.427 63.200 0.046 0.000 0.824 186 S HN 0.551 nan 8.310 nan 0.000 0.497 187 R N 1.213 121.690 120.500 -0.038 0.000 2.295 187 R HA 0.668 5.007 4.340 -0.001 0.000 0.324 187 R C -1.223 175.093 176.300 0.027 0.000 0.968 187 R CA -0.636 55.447 56.100 -0.027 0.000 0.837 187 R CB 0.948 31.365 30.300 0.195 0.000 1.133 187 R HN 0.604 nan 8.270 nan 0.000 0.450 188 Y N -0.482 119.770 120.300 -0.080 0.000 2.852 188 Y HA 0.503 5.053 4.550 -0.001 0.000 0.350 188 Y C -1.902 173.197 175.900 -1.334 0.000 1.272 188 Y CA -1.538 56.134 58.100 -0.713 0.000 1.086 188 Y CB 1.486 39.737 38.460 -0.349 0.000 1.408 188 Y HN 0.385 nan 8.280 nan 0.000 0.447 189 L N 2.849 123.520 121.223 -0.921 0.000 2.568 189 L HA 0.729 5.069 4.340 -0.001 0.000 0.262 189 L C -1.943 174.776 176.870 -0.251 0.000 0.980 189 L CA -0.727 53.749 54.840 -0.607 0.000 0.882 189 L CB 1.465 43.115 42.059 -0.682 0.000 1.198 189 L HN 0.792 nan 8.230 nan 0.000 0.425 190 V N 4.082 123.932 119.914 -0.107 0.000 2.769 190 V HA 0.908 5.028 4.120 -0.001 0.000 0.312 190 V C -0.466 175.623 176.094 -0.008 0.000 1.058 190 V CA 0.302 62.561 62.300 -0.067 0.000 0.952 190 V CB 2.335 34.066 31.823 -0.152 0.000 1.019 190 V HN 0.899 nan 8.190 nan 0.000 0.445 191 S N 4.234 119.966 115.700 0.052 0.000 2.533 191 S HA 0.791 5.261 4.470 -0.001 0.000 0.271 191 S C -1.594 173.088 174.600 0.136 0.000 1.143 191 S CA -0.633 57.610 58.200 0.073 0.000 0.891 191 S CB 1.759 64.997 63.200 0.063 0.000 1.105 191 S HN 0.994 nan 8.310 nan 0.000 0.468 192 V N 2.951 122.934 119.914 0.114 0.000 2.488 192 V HA 0.747 4.867 4.120 -0.001 0.000 0.293 192 V C 1.130 177.297 176.094 0.121 0.000 1.027 192 V CA 0.509 62.895 62.300 0.144 0.000 0.862 192 V CB 0.484 32.364 31.823 0.094 0.000 1.008 192 V HN 1.850 nan 8.190 nan 0.000 0.428 193 G N 4.863 113.749 108.800 0.144 0.000 2.583 193 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.292 193 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.292 193 G C 0.964 175.927 174.900 0.105 0.000 1.203 193 G CA 0.438 45.613 45.100 0.124 0.000 0.987 193 G HN 1.610 nan 8.290 nan 0.000 0.554 194 G N 0.743 109.596 108.800 0.088 0.000 3.181 194 G HA2 0.629 4.589 3.960 -0.001 0.000 0.219 194 G HA3 0.629 4.589 3.960 -0.001 0.000 0.219 194 G C 0.437 175.380 174.900 0.072 0.000 1.182 194 G CA 1.525 46.670 45.100 0.076 0.000 0.791 194 G HN 1.814 nan 8.290 nan 0.000 0.537 195 A N -0.154 122.710 122.820 0.074 0.000 2.355 195 A HA 0.872 5.192 4.320 -0.001 0.000 0.324 195 A C -1.210 176.408 177.584 0.057 0.000 1.117 195 A CA -0.459 51.618 52.037 0.066 0.000 0.785 195 A CB 1.678 20.718 19.000 0.067 0.000 1.254 195 A HN 0.158 nan 8.150 nan 0.000 0.453 196 L N 0.987 122.239 121.223 0.048 0.000 2.393 196 L HA 0.619 4.959 4.340 -0.001 0.000 0.260 196 L C -0.192 176.699 176.870 0.035 0.000 1.002 196 L CA -0.291 54.571 54.840 0.037 0.000 0.818 196 L CB 2.406 44.486 42.059 0.034 0.000 1.369 196 L HN 0.880 nan 8.230 nan 0.000 0.412 197 N N -0.021 118.696 118.700 0.028 0.000 2.287 197 N HA 0.762 5.502 4.740 -0.001 0.000 0.289 197 N C -1.746 173.809 175.510 0.075 0.000 1.066 197 N CA -0.241 52.840 53.050 0.051 0.000 0.841 197 N CB 1.685 40.192 38.487 0.034 0.000 1.599 197 N HN 0.616 nan 8.380 nan 0.000 0.476 198 S N 1.984 117.741 115.700 0.096 0.000 2.547 198 S HA 0.657 5.127 4.470 -0.001 0.000 0.270 198 S C -2.161 172.431 174.600 -0.013 0.000 1.150 198 S CA -0.680 57.542 58.200 0.037 0.000 0.850 198 S CB 1.394 64.564 63.200 -0.050 0.000 1.118 198 S HN 0.607 nan 8.310 nan 0.000 0.461 199 R N 1.620 121.955 120.500 -0.275 0.000 2.536 199 R HA 0.640 4.980 4.340 -0.001 0.000 0.269 199 R C -0.200 175.906 176.300 -0.324 0.000 1.113 199 R CA 0.699 56.649 56.100 -0.251 0.000 0.948 199 R CB 0.737 30.881 30.300 -0.261 0.000 1.237 199 R HN 1.693 nan 8.270 nan 0.000 0.441 203 G N -0.782 107.778 108.800 -0.400 0.000 2.432 203 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.219 203 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.219 203 G C -0.105 174.704 174.900 -0.152 0.000 1.135 203 G CA 1.269 46.258 45.100 -0.185 0.000 0.767 203 G HN 0.465 nan 8.290 nan 0.000 0.550 204 E N -1.045 119.041 120.200 -0.190 0.000 2.227 204 E HA 0.510 4.859 4.350 -0.001 0.000 0.268 204 E C 0.817 177.319 176.600 -0.163 0.000 0.990 204 E CA -0.247 56.068 56.400 -0.141 0.000 0.856 204 E CB 1.237 30.860 29.700 -0.128 0.000 1.159 204 E HN -0.013 nan 8.360 nan 0.000 0.401 205 G N 1.598 110.329 108.800 -0.115 0.000 3.324 205 G HA2 0.084 4.043 3.960 -0.001 0.000 0.232 205 G HA3 0.084 4.043 3.960 -0.001 0.000 0.232 205 G C -0.324 174.505 174.900 -0.119 0.000 1.213 205 G CA 0.261 45.298 45.100 -0.105 0.000 1.637 205 G HN 0.180 nan 8.290 nan 0.000 0.572 206 L N -0.460 120.659 121.223 -0.174 0.000 2.330 206 L HA 0.415 4.754 4.340 -0.001 0.000 0.271 206 L C -2.246 174.494 176.870 -0.217 0.000 1.013 206 L CA -2.543 52.198 54.840 -0.165 0.000 0.816 206 L CB 2.344 44.309 42.059 -0.157 0.000 1.287 206 L HN -0.119 nan 8.230 nan 0.000 0.435 207 P HA -0.025 nan 4.420 nan 0.000 0.271 207 P C -1.265 175.991 177.300 -0.072 0.000 1.216 207 P CA -0.218 62.847 63.100 -0.058 0.000 0.776 207 P CB 0.271 31.974 31.700 0.005 0.000 0.881 208 W N 2.919 124.214 121.300 -0.008 0.000 2.308 208 W HA 0.147 4.807 4.660 -0.000 0.000 0.324 208 W C 1.181 177.700 176.519 -0.001 0.000 1.387 208 W CA -0.064 57.282 57.345 0.001 0.000 1.250 208 W CB -0.147 29.321 29.460 0.014 0.000 1.257 208 W HN 0.286 nan 8.180 nan 0.000 0.554 209 R N 3.145 123.749 120.500 0.174 0.000 2.399 209 R HA 0.421 4.761 4.340 -0.001 0.000 0.324 209 R C -0.876 175.490 176.300 0.110 0.000 1.030 209 R CA 0.070 56.231 56.100 0.101 0.000 0.984 209 R CB -0.311 30.022 30.300 0.054 0.000 0.961 209 R HN 0.484 nan 8.270 nan 0.000 0.433 210 V N 2.895 122.855 119.914 0.078 0.000 2.349 210 V HA 0.743 4.862 4.120 -0.001 0.000 0.284 210 V C 0.152 176.258 176.094 0.019 0.000 1.014 210 V CA -0.578 61.754 62.300 0.053 0.000 0.826 210 V CB 1.381 33.232 31.823 0.047 0.000 1.009 210 V HN 1.030 nan 8.190 nan 0.000 0.431 211 A N 4.306 127.135 122.820 0.014 0.000 2.331 211 A HA 0.904 5.224 4.320 -0.001 0.000 0.283 211 A C 0.335 177.905 177.584 -0.022 0.000 1.142 211 A CA 0.430 52.465 52.037 -0.004 0.000 0.812 211 A CB 0.483 19.485 19.000 0.003 0.000 1.074 211 A HN 2.414 nan 8.150 nan 0.000 0.497 212 I N 0.517 121.051 120.570 -0.061 0.000 2.886 212 I HA 0.711 4.881 4.170 -0.001 0.000 0.299 212 I C 0.806 176.870 176.117 -0.089 0.000 1.044 212 I CA -0.126 61.093 61.300 -0.136 0.000 1.310 212 I CB -0.642 37.157 38.000 -0.335 0.000 1.441 212 I HN 1.301 nan 8.210 nan 0.000 0.578 224 A N 0.432 123.256 122.820 0.006 0.000 2.302 224 A HA 0.807 5.127 4.320 -0.001 0.000 0.285 224 A C -0.459 177.115 177.584 -0.017 0.000 1.105 224 A CA -0.437 51.600 52.037 0.000 0.000 0.816 224 A CB 1.414 20.421 19.000 0.010 0.000 1.067 224 A HN 0.241 nan 8.150 nan 0.000 0.489 225 V N 2.506 122.414 119.914 -0.010 0.000 2.876 225 V HA 0.724 4.844 4.120 -0.001 0.000 0.312 225 V C -0.598 175.481 176.094 -0.024 0.000 1.085 225 V CA -0.224 62.068 62.300 -0.014 0.000 0.945 225 V CB 2.164 33.985 31.823 -0.003 0.000 1.017 225 V HN 1.387 nan 8.190 nan 0.000 0.428 226 V N 1.939 121.830 119.914 -0.039 0.000 2.864 226 V HA 0.732 4.852 4.120 -0.001 0.000 0.314 226 V C -0.839 175.246 176.094 -0.014 0.000 1.073 226 V CA -0.659 61.601 62.300 -0.066 0.000 0.956 226 V CB 1.952 33.655 31.823 -0.200 0.000 1.023 226 V HN 0.868 nan 8.190 nan 0.000 0.435 227 D N 2.705 123.116 120.400 0.018 0.000 2.443 227 D HA 0.365 5.005 4.640 -0.001 0.000 0.221 227 D C 0.594 176.959 176.300 0.109 0.000 1.097 227 D CA -0.545 53.494 54.000 0.064 0.000 0.865 227 D CB 1.222 42.051 40.800 0.047 0.000 1.034 227 D HN 0.781 nan 8.370 nan 0.000 0.511 228 I N 0.924 121.548 120.570 0.089 0.000 3.858 228 I HA 0.282 4.452 4.170 -0.001 0.000 0.325 228 I C 0.407 176.648 176.117 0.206 0.000 1.403 228 I CA -0.764 60.589 61.300 0.087 0.000 1.169 228 I CB -0.545 37.456 38.000 0.003 0.000 1.077 228 I HN 0.040 nan 8.210 nan 0.000 0.403 229 N N 3.000 121.821 118.700 0.201 0.000 2.315 229 N HA 0.042 4.782 4.740 -0.001 0.000 0.270 229 N C 1.288 176.948 175.510 0.251 0.000 1.329 229 N CA 1.688 54.846 53.050 0.180 0.000 0.860 229 N CB 0.178 38.746 38.487 0.135 0.000 1.095 229 N HN 0.669 nan 8.380 nan 0.000 0.487 230 G N 1.465 110.350 108.800 0.142 0.000 2.157 230 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.248 230 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.248 230 G C -0.189 174.644 174.900 -0.111 0.000 0.979 230 G CA 0.610 45.730 45.100 0.035 0.000 0.650 230 G HN 0.820 nan 8.290 nan 0.000 0.529 231 H N -0.970 118.139 119.070 0.065 0.000 2.949 231 H HA 0.732 5.288 4.556 -0.001 0.000 0.310 231 H C 0.656 175.995 175.328 0.019 0.000 1.405 231 H CA 0.145 56.217 56.048 0.040 0.000 1.253 231 H CB 1.257 31.016 29.762 -0.005 0.000 1.932 231 H HN 0.567 nan 8.280 nan 0.000 0.602 232 G N -0.494 108.405 108.800 0.163 0.000 2.630 232 G HA2 0.627 4.587 3.960 -0.001 0.000 0.296 232 G HA3 0.627 4.587 3.960 -0.001 0.000 0.296 232 G C -1.491 173.441 174.900 0.052 0.000 1.285 232 G CA -0.638 44.515 45.100 0.089 0.000 0.958 232 G HN 0.599 nan 8.290 nan 0.000 0.479 233 I N -0.185 120.412 120.570 0.044 0.000 2.722 233 I HA 0.625 4.795 4.170 -0.001 0.000 0.292 233 I C -1.077 175.079 176.117 0.064 0.000 1.267 233 I CA -0.595 60.726 61.300 0.035 0.000 1.036 233 I CB 2.216 40.214 38.000 -0.004 0.000 1.281 233 I HN 0.636 nan 8.210 nan 0.000 0.423 234 S N 4.003 119.755 115.700 0.087 0.000 2.548 234 S HA 0.780 5.249 4.470 -0.001 0.000 0.286 234 S C -1.064 173.593 174.600 0.096 0.000 1.098 234 S CA -0.221 58.034 58.200 0.092 0.000 0.930 234 S CB 2.081 65.344 63.200 0.105 0.000 1.070 234 S HN 0.644 nan 8.310 nan 0.000 0.480 235 T N 2.840 117.443 114.554 0.081 0.000 2.876 235 T HA 0.609 4.958 4.350 -0.001 0.000 0.289 235 T C -1.055 173.683 174.700 0.063 0.000 1.014 235 T CA -0.537 61.608 62.100 0.074 0.000 0.986 235 T CB 1.673 70.575 68.868 0.057 0.000 1.021 235 T HN 0.487 nan 8.240 nan 0.000 0.458 236 S N 1.407 117.142 115.700 0.058 0.000 2.482 236 S HA 0.803 5.273 4.470 -0.001 0.000 0.303 236 S C 0.546 175.161 174.600 0.026 0.000 1.091 236 S CA -0.198 58.032 58.200 0.049 0.000 1.057 236 S CB 1.408 64.647 63.200 0.065 0.000 1.031 236 S HN 1.319 nan 8.310 nan 0.000 0.485 237 G N 2.319 111.132 108.800 0.020 0.000 2.953 237 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.421 237 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.421 237 G C -0.244 174.630 174.900 -0.044 0.000 1.531 237 G CA -0.191 44.911 45.100 0.004 0.000 0.971 237 G HN 1.607 nan 8.290 nan 0.000 0.558 238 S N -1.472 114.191 115.700 -0.062 0.000 2.643 238 S HA 0.608 5.078 4.470 -0.001 0.000 0.270 238 S C 0.385 174.897 174.600 -0.146 0.000 1.166 238 S CA -0.016 58.097 58.200 -0.145 0.000 0.815 238 S CB 0.936 64.106 63.200 -0.050 0.000 1.139 238 S HN 1.029 nan 8.310 nan 0.000 0.472 239 Y N 1.571 121.802 120.300 -0.115 0.000 2.384 239 Y HA -0.022 4.527 4.550 -0.001 0.000 0.289 239 Y C 2.462 178.306 175.900 -0.094 0.000 1.152 239 Y CA 1.599 59.592 58.100 -0.179 0.000 1.258 239 Y CB -0.325 37.967 38.460 -0.280 0.000 0.979 239 Y HN 0.686 nan 8.280 nan 0.000 0.549 240 R N -0.478 120.069 120.500 0.078 0.000 2.334 240 R HA 0.135 4.475 4.340 -0.001 0.000 0.220 240 R C -0.312 176.011 176.300 0.038 0.000 0.917 240 R CA 0.313 56.441 56.100 0.047 0.000 1.073 240 R CB -0.157 30.185 30.300 0.070 0.000 1.056 240 R HN 0.142 nan 8.270 nan 0.000 0.506 241 N N 0.450 119.165 118.700 0.025 0.000 2.571 241 N HA 0.095 4.835 4.740 -0.001 0.000 0.298 241 N C -1.846 173.706 175.510 0.069 0.000 1.671 241 N CA -0.185 52.915 53.050 0.083 0.000 0.900 241 N CB 0.689 39.211 38.487 0.059 0.000 1.365 241 N HN 0.182 nan 8.380 nan 0.000 0.493 242 Y N 0.026 120.129 120.300 -0.327 0.000 2.492 242 Y HA 0.452 5.002 4.550 -0.001 0.000 0.346 242 Y C -1.383 174.139 175.900 -0.629 0.000 0.997 242 Y CA -0.707 57.252 58.100 -0.235 0.000 1.025 242 Y CB 1.335 39.754 38.460 -0.069 0.000 1.263 242 Y HN -0.027 nan 8.280 nan 0.000 0.454 243 Y N 2.309 122.515 120.300 -0.156 0.000 2.634 243 Y HA 0.311 4.860 4.550 -0.001 0.000 0.340 243 Y C 0.293 176.194 175.900 0.000 0.000 1.058 243 Y CA -1.157 56.934 58.100 -0.014 0.000 1.081 243 Y CB 1.503 39.946 38.460 -0.028 0.000 1.295 243 Y HN 0.681 nan 8.280 nan 0.000 0.487 244 E N 0.839 121.196 120.200 0.261 0.000 3.976 244 E HA 0.235 4.585 4.350 -0.001 0.000 0.377 244 E C -0.758 175.907 176.600 0.107 0.000 1.526 244 E CA -0.386 56.112 56.400 0.164 0.000 2.100 244 E CB 0.094 29.895 29.700 0.169 0.000 1.275 244 E HN 0.612 nan 8.360 nan 0.000 0.764 245 L N -1.846 119.427 121.223 0.085 0.000 3.423 245 L HA -0.197 4.143 4.340 -0.001 0.000 0.671 245 L C -1.006 175.891 176.870 0.045 0.000 1.083 245 L CA 1.225 56.100 54.840 0.058 0.000 1.201 245 L CB -2.884 39.206 42.059 0.052 0.000 1.578 245 L HN 0.817 nan 8.230 nan 0.000 0.839 246 D N 0.817 121.243 120.400 0.042 0.000 3.563 246 D HA -0.025 4.615 4.640 -0.001 0.000 0.237 246 D C 1.229 177.551 176.300 0.037 0.000 1.680 246 D CA 1.864 55.884 54.000 0.034 0.000 1.151 246 D CB -1.184 39.632 40.800 0.027 0.000 0.751 246 D HN 0.815 nan 8.370 nan 0.000 0.930 247 G N -0.770 108.048 108.800 0.030 0.000 2.744 247 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.211 247 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.211 247 G C 0.214 175.128 174.900 0.022 0.000 1.143 247 G CA 0.196 45.315 45.100 0.032 0.000 0.788 247 G HN 0.139 nan 8.290 nan 0.000 0.534 248 K N 1.410 121.818 120.400 0.014 0.000 2.395 248 K HA 0.068 4.388 4.320 -0.001 0.000 0.283 248 K C -0.046 176.533 176.600 -0.034 0.000 1.068 248 K CA -0.150 56.134 56.287 -0.005 0.000 1.039 248 K CB 0.664 33.169 32.500 0.007 0.000 0.924 248 K HN 0.073 nan 8.250 nan 0.000 0.468 249 R N 5.434 125.882 120.500 -0.088 0.000 2.205 249 R HA 0.193 4.533 4.340 -0.001 0.000 0.342 249 R C -0.443 175.744 176.300 -0.189 0.000 1.058 249 R CA -0.459 55.510 56.100 -0.219 0.000 0.904 249 R CB -0.153 29.979 30.300 -0.280 0.000 1.089 249 R HN 0.530 nan 8.270 nan 0.000 0.471 250 L N 3.044 124.191 121.223 -0.126 0.000 2.418 250 L HA 0.187 4.526 4.340 -0.001 0.000 0.274 250 L C 0.605 177.422 176.870 -0.088 0.000 1.135 250 L CA 0.120 54.926 54.840 -0.057 0.000 0.870 250 L CB 0.876 42.947 42.059 0.021 0.000 1.154 250 L HN 0.540 nan 8.230 nan 0.000 0.462 251 S N 0.693 116.321 115.700 -0.120 0.000 2.546 251 S HA 0.392 4.861 4.470 -0.001 0.000 0.274 251 S C 0.204 174.684 174.600 -0.200 0.000 1.121 251 S CA -0.644 57.480 58.200 -0.126 0.000 0.887 251 S CB 1.206 64.305 63.200 -0.169 0.000 1.094 251 S HN 0.648 nan 8.310 nan 0.000 0.474 252 H N 1.635 120.465 119.070 -0.400 0.000 2.512 252 H HA 0.279 4.834 4.556 -0.000 0.000 0.279 252 H C 0.442 175.644 175.328 -0.210 0.000 0.999 252 H CA 0.686 56.450 56.048 -0.474 0.000 1.283 252 H CB 0.101 29.595 29.762 -0.447 0.000 1.421 252 H HN 0.307 nan 8.280 nan 0.000 0.554 253 V N 3.543 123.427 119.914 -0.051 0.000 2.434 253 V HA -0.068 4.051 4.120 -0.001 0.000 0.281 253 V C 0.529 176.558 176.094 -0.108 0.000 1.005 253 V CA -0.006 62.266 62.300 -0.046 0.000 1.089 253 V CB -0.068 31.742 31.823 -0.022 0.000 0.978 253 V HN 0.255 nan 8.190 nan 0.000 0.474 254 I N 4.971 125.480 120.570 -0.102 0.000 2.336 254 I HA 0.361 4.531 4.170 -0.001 0.000 0.292 254 I C 0.023 176.105 176.117 -0.060 0.000 0.991 254 I CA -0.183 61.021 61.300 -0.159 0.000 1.227 254 I CB 1.446 39.306 38.000 -0.234 0.000 1.366 254 I HN 0.597 nan 8.210 nan 0.000 0.466 255 D N 10.568 130.936 120.400 -0.053 0.000 2.371 255 D HA 0.161 4.800 4.640 -0.001 0.000 0.256 255 D C -1.661 174.653 176.300 0.023 0.000 1.193 255 D CA -1.843 52.158 54.000 0.003 0.000 0.881 255 D CB 1.653 42.458 40.800 0.009 0.000 1.143 255 D HN 0.391 nan 8.370 nan 0.000 0.473 256 P HA -0.149 nan 4.420 nan 0.000 0.216 256 P C 0.442 177.772 177.300 0.051 0.000 1.150 256 P CA 0.920 64.050 63.100 0.050 0.000 0.837 256 P CB 0.385 32.114 31.700 0.049 0.000 0.786 257 Q N -0.364 119.463 119.800 0.044 0.000 2.414 257 Q HA 0.171 4.511 4.340 -0.001 0.000 0.286 257 Q C 0.414 176.439 176.000 0.043 0.000 0.941 257 Q CA 0.435 56.263 55.803 0.041 0.000 0.951 257 Q CB 0.014 28.774 28.738 0.036 0.000 1.188 257 Q HN 0.245 nan 8.270 nan 0.000 0.418 258 T N -3.077 111.508 114.554 0.051 0.000 3.523 258 T HA 0.092 4.442 4.350 -0.001 0.000 0.288 258 T C 0.938 175.694 174.700 0.093 0.000 0.849 258 T CA 0.234 62.368 62.100 0.058 0.000 0.961 258 T CB 0.037 68.927 68.868 0.038 0.000 1.179 258 T HN 0.330 nan 8.240 nan 0.000 0.598 259 G N 2.201 111.062 108.800 0.103 0.000 2.212 259 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.266 259 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.266 259 G C 0.087 175.159 174.900 0.288 0.000 0.978 259 G CA 0.475 45.694 45.100 0.199 0.000 0.632 259 G HN 0.555 nan 8.290 nan 0.000 0.537 260 R N 0.329 120.884 120.500 0.091 0.000 2.778 260 R HA 0.485 4.825 4.340 -0.001 0.000 0.277 260 R C -2.705 173.411 176.300 -0.308 0.000 0.977 260 R CA -2.132 53.914 56.100 -0.089 0.000 0.950 260 R CB 1.398 31.741 30.300 0.071 0.000 1.165 260 R HN -0.001 nan 8.270 nan 0.000 0.474 261 P HA -0.088 nan 4.420 nan 0.000 0.266 261 P C -0.248 176.913 177.300 -0.231 0.000 1.186 261 P CA 0.089 62.956 63.100 -0.388 0.000 0.767 261 P CB 0.272 31.736 31.700 -0.394 0.000 0.820 262 I N -0.509 119.931 120.570 -0.217 0.000 3.138 262 I HA 0.181 4.351 4.170 -0.001 0.000 0.288 262 I C 0.588 176.525 176.117 -0.299 0.000 1.148 262 I CA 0.417 61.569 61.300 -0.246 0.000 1.315 262 I CB 0.075 37.874 38.000 -0.335 0.000 1.426 262 I HN 0.399 nan 8.210 nan 0.000 0.615 263 E N -0.405 119.605 120.200 -0.316 0.000 2.862 263 E HA 0.110 4.459 4.350 -0.001 0.000 0.204 263 E C -0.769 175.738 176.600 -0.155 0.000 0.966 263 E CA -0.295 55.976 56.400 -0.216 0.000 1.257 263 E CB 0.017 29.657 29.700 -0.099 0.000 1.053 263 E HN 0.871 nan 8.360 nan 0.000 0.487 264 H N 0.284 119.358 119.070 0.006 0.000 2.408 264 H HA 0.214 4.770 4.556 -0.001 0.000 0.345 264 H C 0.865 176.251 175.328 0.097 0.000 1.547 264 H CA -0.397 55.672 56.048 0.034 0.000 1.447 264 H CB 0.229 30.004 29.762 0.020 0.000 1.686 264 H HN -0.086 nan 8.280 nan 0.000 0.625 265 N N 0.292 119.214 118.700 0.371 0.000 2.320 265 N HA 0.053 4.792 4.740 -0.001 0.000 0.237 265 N C -0.703 175.010 175.510 0.338 0.000 1.129 265 N CA -0.337 52.940 53.050 0.378 0.000 0.854 265 N CB 0.045 38.655 38.487 0.204 0.000 1.083 265 N HN 0.402 nan 8.380 nan 0.000 0.504 266 L N 1.940 123.436 121.223 0.455 0.000 2.283 266 L HA 0.141 4.481 4.340 -0.001 0.000 0.287 266 L C 1.288 178.328 176.870 0.283 0.000 1.073 266 L CA -0.319 54.651 54.840 0.216 0.000 0.822 266 L CB 1.135 43.207 42.059 0.021 0.000 1.186 266 L HN 0.060 nan 8.230 nan 0.000 0.436 267 V N 2.035 122.013 119.914 0.106 0.000 2.379 267 V HA 0.245 4.365 4.120 -0.001 0.000 0.243 267 V C 0.811 176.894 176.094 -0.018 0.000 1.035 267 V CA 1.156 63.493 62.300 0.062 0.000 1.035 267 V CB 0.080 31.776 31.823 -0.211 0.000 0.673 267 V HN 0.762 nan 8.190 nan 0.000 0.457 268 S N -1.738 113.904 115.700 -0.096 0.000 2.556 268 S HA 0.706 5.175 4.470 -0.001 0.000 0.271 268 S C -1.482 173.087 174.600 -0.051 0.000 1.135 268 S CA 0.059 58.206 58.200 -0.089 0.000 0.858 268 S CB 1.898 64.984 63.200 -0.191 0.000 1.114 268 S HN 1.076 nan 8.310 nan 0.000 0.468 269 V N 3.168 123.087 119.914 0.008 0.000 2.777 269 V HA 0.757 4.877 4.120 -0.001 0.000 0.306 269 V C -1.137 175.011 176.094 0.090 0.000 1.112 269 V CA -0.027 62.294 62.300 0.036 0.000 0.917 269 V CB 2.087 33.929 31.823 0.033 0.000 1.018 269 V HN 0.979 nan 8.190 nan 0.000 0.426 270 T N 5.834 120.468 114.554 0.134 0.000 2.824 270 T HA 0.708 5.058 4.350 -0.001 0.000 0.282 270 T C -0.888 173.924 174.700 0.186 0.000 0.993 270 T CA -0.388 61.808 62.100 0.160 0.000 0.967 270 T CB 1.622 70.598 68.868 0.180 0.000 0.960 270 T HN 0.569 nan 8.240 nan 0.000 0.441 271 V N 4.353 124.377 119.914 0.183 0.000 2.604 271 V HA 0.554 4.674 4.120 -0.001 0.000 0.305 271 V C -0.452 175.710 176.094 0.113 0.000 1.043 271 V CA -0.868 61.539 62.300 0.177 0.000 0.888 271 V CB 1.891 33.823 31.823 0.181 0.000 0.995 271 V HN 0.802 nan 8.190 nan 0.000 0.429 272 I N 3.836 124.412 120.570 0.011 0.000 2.378 272 I HA 0.815 4.984 4.170 -0.001 0.000 0.291 272 I C 0.251 176.286 176.117 -0.136 0.000 0.992 272 I CA -0.200 60.961 61.300 -0.232 0.000 1.154 272 I CB 1.684 39.201 38.000 -0.805 0.000 1.315 272 I HN 0.781 nan 8.210 nan 0.000 0.448 273 A N 7.321 130.159 122.820 0.029 0.000 2.552 273 A HA 0.722 5.042 4.320 -0.001 0.000 0.288 273 A C -2.429 175.331 177.584 0.294 0.000 1.193 273 A CA -1.310 50.839 52.037 0.187 0.000 0.713 273 A CB 1.113 20.270 19.000 0.260 0.000 1.305 273 A HN 0.438 nan 8.150 nan 0.000 0.424 274 P HA -0.045 nan 4.420 nan 0.000 0.218 274 P C 0.488 177.810 177.300 0.037 0.000 1.148 274 P CA 2.288 65.428 63.100 0.067 0.000 0.822 274 P CB 0.078 31.821 31.700 0.072 0.000 0.784 275 T N -6.156 108.456 114.554 0.097 0.000 2.909 275 T HA 0.672 5.022 4.350 -0.001 0.000 0.299 275 T C 0.895 175.654 174.700 0.099 0.000 1.073 275 T CA -0.419 61.728 62.100 0.078 0.000 0.999 275 T CB 1.899 70.808 68.868 0.067 0.000 1.098 275 T HN -0.084 nan 8.240 nan 0.000 0.477 276 A N 1.713 124.580 122.820 0.079 0.000 2.024 276 A HA 0.019 4.339 4.320 -0.001 0.000 0.220 276 A C 2.046 179.684 177.584 0.089 0.000 1.164 276 A CA 1.708 53.793 52.037 0.080 0.000 0.643 276 A CB -0.879 18.153 19.000 0.054 0.000 0.806 276 A HN 0.970 nan 8.150 nan 0.000 0.451 277 L N 0.054 121.329 121.223 0.087 0.000 2.046 277 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 277 L C 2.002 178.910 176.870 0.062 0.000 1.077 277 L CA 2.506 57.401 54.840 0.091 0.000 0.747 277 L CB -0.759 41.368 42.059 0.115 0.000 0.896 277 L HN 0.508 nan 8.230 nan 0.000 0.432 278 E N -0.167 120.080 120.200 0.077 0.000 2.106 278 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 278 E C 2.212 178.922 176.600 0.183 0.000 0.984 278 E CA 1.011 57.452 56.400 0.068 0.000 0.806 278 E CB -0.325 29.474 29.700 0.166 0.000 0.750 278 E HN 0.665 nan 8.360 nan 0.000 0.458 279 A N 1.669 124.620 122.820 0.218 0.000 1.883 279 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 279 A C 1.913 179.612 177.584 0.193 0.000 1.186 279 A CA 1.980 54.160 52.037 0.238 0.000 0.624 279 A CB -0.569 18.524 19.000 0.155 0.000 0.822 279 A HN 0.136 nan 8.150 nan 0.000 0.444 280 D N -0.499 119.977 120.400 0.127 0.000 2.144 280 D HA -0.032 4.607 4.640 -0.001 0.000 0.199 280 D C 2.120 178.468 176.300 0.080 0.000 0.984 280 D CA 1.455 55.515 54.000 0.100 0.000 0.834 280 D CB -0.196 40.654 40.800 0.083 0.000 0.955 280 D HN 0.370 nan 8.370 nan 0.000 0.465 281 A N -0.386 122.450 122.820 0.028 0.000 1.841 281 A HA -0.120 4.200 4.320 -0.001 0.000 0.214 281 A C 2.255 179.830 177.584 -0.015 0.000 1.195 281 A CA 1.292 53.289 52.037 -0.066 0.000 0.611 281 A CB -1.397 17.465 19.000 -0.230 0.000 0.835 281 A HN 0.418 nan 8.150 nan 0.000 0.443 282 W N 0.054 121.386 121.300 0.054 0.000 2.342 282 W HA -0.180 4.480 4.660 -0.001 0.000 0.297 282 W C 2.032 178.582 176.519 0.052 0.000 1.213 282 W CA 0.984 58.361 57.345 0.054 0.000 1.251 282 W CB -0.260 29.238 29.460 0.062 0.000 1.136 282 W HN 0.499 nan 8.180 nan 0.000 0.526 283 D N 0.188 120.766 120.400 0.297 0.000 2.156 283 D HA -0.256 4.384 4.640 -0.001 0.000 0.190 283 D C 2.138 178.525 176.300 0.145 0.000 0.998 283 D CA 3.104 57.219 54.000 0.190 0.000 0.842 283 D CB -0.742 40.148 40.800 0.150 0.000 0.974 283 D HN 0.100 nan 8.370 nan 0.000 0.447 284 T N -2.599 112.025 114.554 0.117 0.000 2.915 284 T HA 0.020 4.370 4.350 -0.001 0.000 0.269 284 T C 2.055 176.815 174.700 0.100 0.000 1.071 284 T CA 1.243 63.400 62.100 0.095 0.000 1.132 284 T CB -0.913 68.000 68.868 0.074 0.000 0.878 284 T HN 0.206 nan 8.240 nan 0.000 0.479 285 G N 1.940 110.810 108.800 0.117 0.000 2.433 285 G HA2 0.113 4.073 3.960 -0.001 0.000 0.216 285 G HA3 0.113 4.073 3.960 -0.001 0.000 0.216 285 G C 0.612 175.589 174.900 0.129 0.000 1.186 285 G CA 0.251 45.425 45.100 0.123 0.000 0.779 285 G HN 0.369 nan 8.290 nan 0.000 0.543 289 L N 1.298 122.553 121.223 0.053 0.000 2.017 289 L HA 0.372 4.712 4.340 -0.001 0.000 0.208 289 L C 1.258 178.029 176.870 -0.166 0.000 1.073 289 L CA 2.079 56.911 54.840 -0.013 0.000 0.745 289 L CB -0.561 41.487 42.059 -0.018 0.000 0.894 289 L HN 0.709 nan 8.230 nan 0.000 0.432 290 G N -2.089 106.439 108.800 -0.453 0.000 2.619 290 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.686 290 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.686 290 G C -2.342 172.316 174.900 -0.405 0.000 1.256 290 G CA -0.538 44.065 45.100 -0.828 0.000 0.826 290 G HN -0.066 nan 8.290 nan 0.000 0.619 291 P HA -0.175 nan 4.420 nan 0.000 0.214 291 P C 1.639 178.759 177.300 -0.299 0.000 1.164 291 P CA 2.109 65.034 63.100 -0.292 0.000 0.942 291 P CB 0.054 31.622 31.700 -0.220 0.000 0.791 292 E N -0.121 119.945 120.200 -0.223 0.000 2.013 292 E HA -0.260 4.090 4.350 -0.001 0.000 0.202 292 E C 1.967 178.464 176.600 -0.172 0.000 1.018 292 E CA 1.649 57.934 56.400 -0.191 0.000 0.834 292 E CB -0.316 29.311 29.700 -0.121 0.000 0.770 292 E HN 0.072 nan 8.360 nan 0.000 0.459 293 K N 0.025 120.348 120.400 -0.128 0.000 2.044 293 K HA -0.205 4.114 4.320 -0.001 0.000 0.210 293 K C 2.229 178.768 176.600 -0.103 0.000 1.049 293 K CA 1.173 57.405 56.287 -0.091 0.000 0.927 293 K CB -0.289 32.178 32.500 -0.055 0.000 0.713 293 K HN 0.210 nan 8.250 nan 0.000 0.443 294 A N 2.068 124.806 122.820 -0.138 0.000 1.883 294 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 294 A C 1.961 179.448 177.584 -0.161 0.000 1.186 294 A CA 1.782 53.745 52.037 -0.123 0.000 0.624 294 A CB -0.430 18.482 19.000 -0.146 0.000 0.822 294 A HN 0.240 nan 8.150 nan 0.000 0.444 295 K N -0.668 119.559 120.400 -0.288 0.000 2.160 295 K HA -0.221 4.098 4.320 -0.001 0.000 0.206 295 K C 2.088 178.586 176.600 -0.170 0.000 1.047 295 K CA 1.573 57.633 56.287 -0.378 0.000 0.930 295 K CB -0.158 31.959 32.500 -0.639 0.000 0.720 295 K HN 0.720 nan 8.250 nan 0.000 0.450 296 E N 0.600 120.723 120.200 -0.128 0.000 2.038 296 E HA -0.194 4.156 4.350 -0.001 0.000 0.195 296 E C 1.956 178.535 176.600 -0.034 0.000 1.000 296 E CA 1.382 57.744 56.400 -0.063 0.000 0.803 296 E CB 0.141 29.812 29.700 -0.049 0.000 0.750 296 E HN 0.039 nan 8.360 nan 0.000 0.448 297 V N 0.515 120.409 119.914 -0.034 0.000 2.295 297 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 297 V C 2.463 178.512 176.094 -0.075 0.000 1.049 297 V CA 1.498 63.786 62.300 -0.021 0.000 1.024 297 V CB -0.427 31.409 31.823 0.022 0.000 0.648 297 V HN 0.207 nan 8.190 nan 0.000 0.447 298 V N 0.177 120.047 119.914 -0.073 0.000 2.317 298 V HA -0.345 3.775 4.120 -0.001 0.000 0.251 298 V C 2.585 178.683 176.094 0.006 0.000 1.065 298 V CA 2.703 64.976 62.300 -0.044 0.000 1.049 298 V CB -0.813 31.074 31.823 0.106 0.000 0.651 298 V HN 0.540 nan 8.190 nan 0.000 0.450 299 R N -0.189 120.335 120.500 0.039 0.000 2.062 299 R HA -0.140 4.200 4.340 -0.001 0.000 0.229 299 R C 2.516 178.827 176.300 0.019 0.000 1.128 299 R CA 1.649 57.782 56.100 0.054 0.000 0.960 299 R CB -0.225 30.113 30.300 0.063 0.000 0.855 299 R HN 0.423 nan 8.270 nan 0.000 0.432 300 R N 0.461 120.964 120.500 0.004 0.000 2.080 300 R HA -0.112 4.228 4.340 -0.001 0.000 0.236 300 R C 1.662 177.962 176.300 0.001 0.000 1.137 300 R CA 1.854 57.960 56.100 0.010 0.000 0.943 300 R CB -0.012 30.298 30.300 0.018 0.000 0.846 300 R HN 0.178 nan 8.270 nan 0.000 0.431 301 E N -0.513 119.662 120.200 -0.043 0.000 2.482 301 E HA 0.029 4.379 4.350 -0.001 0.000 0.196 301 E C 0.631 177.180 176.600 -0.086 0.000 1.047 301 E CA 0.831 57.184 56.400 -0.077 0.000 0.869 301 E CB 0.267 29.813 29.700 -0.257 0.000 0.836 301 E HN 0.625 nan 8.360 nan 0.000 0.520 302 G N 1.897 110.664 108.800 -0.055 0.000 2.323 302 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.292 302 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.292 302 G C 0.159 175.031 174.900 -0.047 0.000 1.040 302 G CA 0.316 45.404 45.100 -0.020 0.000 0.942 302 G HN 0.192 nan 8.290 nan 0.000 0.506 303 L N -0.299 120.847 121.223 -0.128 0.000 2.418 303 L HA 0.597 4.937 4.340 -0.001 0.000 0.265 303 L C 1.134 177.998 176.870 -0.009 0.000 1.143 303 L CA -0.311 54.424 54.840 -0.174 0.000 0.809 303 L CB 1.338 43.137 42.059 -0.433 0.000 1.124 303 L HN 0.333 nan 8.230 nan 0.000 0.456 304 A N 3.554 126.394 122.820 0.034 0.000 2.415 304 A HA 0.572 4.891 4.320 -0.001 0.000 0.309 304 A C -0.426 177.325 177.584 0.279 0.000 1.356 304 A CA -0.285 51.852 52.037 0.167 0.000 0.998 304 A CB -0.155 18.853 19.000 0.013 0.000 1.145 304 A HN 0.402 nan 8.150 nan 0.000 0.545 305 V N 2.601 122.673 119.914 0.264 0.000 2.876 305 V HA 0.572 4.692 4.120 -0.001 0.000 0.312 305 V C -0.636 175.345 176.094 -0.188 0.000 1.085 305 V CA -0.579 61.807 62.300 0.144 0.000 0.945 305 V CB 1.734 33.650 31.823 0.154 0.000 1.017 305 V HN 0.854 nan 8.190 nan 0.000 0.428 309 T N 1.186 115.729 114.554 -0.019 0.000 2.916 309 T HA 0.582 4.932 4.350 -0.001 0.000 0.292 309 T C -0.839 173.893 174.700 0.054 0.000 1.064 309 T CA -0.994 61.106 62.100 -0.000 0.000 1.011 309 T CB 2.740 71.593 68.868 -0.024 0.000 1.152 309 T HN 0.567 nan 8.240 nan 0.000 0.510 310 K N 0.626 120.993 120.400 -0.054 0.000 2.265 310 K HA 0.434 4.754 4.320 -0.001 0.000 0.267 310 K C -0.156 176.367 176.600 -0.129 0.000 0.994 310 K CA -0.423 55.754 56.287 -0.183 0.000 0.860 310 K CB 1.532 33.793 32.500 -0.398 0.000 1.099 310 K HN 0.703 nan 8.250 nan 0.000 0.448 311 E N 2.014 122.116 120.200 -0.163 0.000 2.225 311 E HA 0.234 4.583 4.350 -0.001 0.000 0.202 311 E C 1.045 177.575 176.600 -0.118 0.000 0.987 311 E CA 0.840 57.180 56.400 -0.101 0.000 1.010 311 E CB -0.194 29.461 29.700 -0.074 0.000 1.464 311 E HN 0.735 nan 8.360 nan 0.000 0.508 312 G N -0.220 108.494 108.800 -0.144 0.000 2.908 312 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.188 312 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.188 312 G C 0.165 174.951 174.900 -0.191 0.000 1.903 312 G CA 0.512 45.536 45.100 -0.128 0.000 0.883 312 G HN 0.184 nan 8.290 nan 0.000 0.515 313 D N -0.673 119.603 120.400 -0.206 0.000 2.398 313 D HA 0.248 4.888 4.640 -0.001 0.000 0.210 313 D C 0.962 177.017 176.300 -0.409 0.000 1.094 313 D CA 0.032 53.883 54.000 -0.249 0.000 0.839 313 D CB 0.732 41.450 40.800 -0.136 0.000 0.963 313 D HN 0.327 nan 8.370 nan 0.000 0.506 314 S N -0.982 114.460 115.700 -0.430 0.000 2.726 314 S HA 0.741 5.211 4.470 -0.001 0.000 0.308 314 S C -0.553 173.666 174.600 -0.635 0.000 1.115 314 S CA -0.855 57.083 58.200 -0.438 0.000 0.965 314 S CB 1.280 64.398 63.200 -0.138 0.000 1.145 314 S HN -0.097 nan 8.310 nan 0.000 0.532 315 F N 0.295 120.231 119.950 -0.025 0.000 2.561 315 F HA 0.679 5.206 4.527 -0.000 0.000 0.321 315 F C 0.132 175.929 175.800 -0.005 0.000 1.065 315 F CA -0.965 57.029 58.000 -0.011 0.000 0.934 315 F CB 1.932 40.977 39.000 0.075 0.000 1.215 315 F HN 0.805 nan 8.300 nan 0.000 0.471 316 K N -0.841 119.653 120.400 0.157 0.000 2.281 316 K HA 0.834 5.153 4.320 -0.001 0.000 0.242 316 K C -0.927 175.698 176.600 0.043 0.000 0.971 316 K CA -0.800 55.538 56.287 0.084 0.000 0.834 316 K CB 1.997 34.525 32.500 0.046 0.000 1.181 316 K HN 0.694 nan 8.250 nan 0.000 0.435 317 T N -1.313 113.249 114.554 0.014 0.000 2.856 317 T HA 0.537 4.887 4.350 -0.001 0.000 0.283 317 T C -1.235 173.453 174.700 -0.020 0.000 1.008 317 T CA -0.676 61.362 62.100 -0.102 0.000 0.997 317 T CB 0.738 69.545 68.868 -0.101 0.000 0.992 317 T HN 0.842 nan 8.240 nan 0.000 0.454 321 P HA -0.103 nan 4.420 nan 0.000 0.215 321 P C 1.379 178.692 177.300 0.021 0.000 1.157 321 P CA 1.573 64.644 63.100 -0.049 0.000 0.868 321 P CB -0.032 31.651 31.700 -0.028 0.000 0.788 322 Q N -1.705 118.129 119.800 0.058 0.000 2.112 322 Q HA -0.195 4.145 4.340 -0.001 0.000 0.206 322 Q C 1.952 178.105 176.000 0.255 0.000 0.987 322 Q CA 1.542 57.420 55.803 0.125 0.000 0.858 322 Q CB -1.313 27.513 28.738 0.147 0.000 0.905 322 Q HN 0.262 nan 8.270 nan 0.000 0.420 323 F N 0.896 120.905 119.950 0.098 0.000 2.186 323 F HA -0.115 4.412 4.527 -0.001 0.000 0.299 323 F C 1.595 177.485 175.800 0.150 0.000 1.090 323 F CA 1.245 59.328 58.000 0.139 0.000 1.307 323 F CB 0.087 39.096 39.000 0.015 0.000 1.019 323 F HN -0.077 nan 8.300 nan 0.000 0.489 324 K N -0.041 120.510 120.400 0.251 0.000 2.209 324 K HA -0.155 4.165 4.320 -0.001 0.000 0.204 324 K C 2.206 178.810 176.600 0.007 0.000 1.048 324 K CA 1.460 57.826 56.287 0.131 0.000 0.940 324 K CB -0.351 32.180 32.500 0.052 0.000 0.729 324 K HN 0.391 nan 8.250 nan 0.000 0.451 325 S N 0.118 115.784 115.700 -0.058 0.000 2.447 325 S HA -0.083 4.387 4.470 -0.001 0.000 0.233 325 S C 1.541 175.930 174.600 -0.351 0.000 1.006 325 S CA 0.675 58.738 58.200 -0.229 0.000 0.957 325 S CB -0.348 62.644 63.200 -0.346 0.000 0.773 325 S HN 0.178 nan 8.310 nan 0.000 0.507 326 F N 1.690 121.481 119.950 -0.266 0.000 2.789 326 F HA 0.438 4.964 4.527 -0.001 0.000 0.300 326 F C 0.844 176.488 175.800 -0.260 0.000 1.132 326 F CA -0.518 57.296 58.000 -0.310 0.000 1.404 326 F CB -0.314 38.397 39.000 -0.482 0.000 1.114 326 F HN 0.067 nan 8.300 nan 0.000 0.584 327 L N 1.795 122.983 121.223 -0.058 0.000 2.490 327 L HA 0.214 4.553 4.340 -0.001 0.000 0.274 327 L C -0.079 176.770 176.870 -0.034 0.000 1.201 327 L CA -0.477 54.340 54.840 -0.038 0.000 0.869 327 L CB 0.340 42.402 42.059 0.005 0.000 1.123 327 L HN -0.149 nan 8.230 nan 0.000 0.484 328 V N -0.314 119.586 119.914 -0.024 0.000 2.577 328 V HA 0.534 4.654 4.120 -0.001 0.000 0.303 328 V C -0.093 175.991 176.094 -0.017 0.000 1.042 328 V CA -0.503 61.782 62.300 -0.023 0.000 0.872 328 V CB 1.447 33.258 31.823 -0.020 0.000 0.998 328 V HN 0.788 nan 8.190 nan 0.000 0.423 329 S N 2.911 118.600 115.700 -0.019 0.000 2.790 329 S HA 0.460 4.930 4.470 -0.001 0.000 0.162 329 S C 0.065 174.654 174.600 -0.019 0.000 0.792 329 S CA 0.165 58.356 58.200 -0.015 0.000 1.089 329 S CB 0.161 63.353 63.200 -0.013 0.000 0.666 329 S HN 0.897 nan 8.310 nan 0.000 0.521 330 E N 0.000 120.187 120.200 -0.021 0.000 2.725 330 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 330 E CA 0.000 56.385 56.400 -0.024 0.000 0.976 330 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 330 E HN 0.000 nan 8.360 nan 0.000 0.440