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_A DATA FIRST_RESID 13 DATA SEQUENCE TEVTVLEGKT XGTFWRASIP GIDAKRSAEL KEKIQTQLDA DDQLLSTYKK DATA SEQUENCE DSALXRFNDS QSLSPWPVSE AXADIVTTSL RIGAKTDGAX DITVGPLVNL DATA SEQUENCE WGFGPEQQPV QIPSQEQIDA XKAKTGLQHL TVINQSHQQY LQKDLPDLYV DATA SEQUENCE DLSTVGEGYA ADHLARLXEQ EGISRYLVSV GGALNSRGXN GEGLPWRVAI DATA SEQUENCE QKPTDKXXXX QAVVDINGHG ISTSGSYRNX XXXXXXRLSH 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 0.000 174.704 174.700 0.006 0.000 1.109 13 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 13 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 14 E N 2.188 122.401 120.200 0.021 0.000 2.324 14 E HA 0.353 4.704 4.350 0.001 0.000 0.271 14 E C -0.878 175.759 176.600 0.061 0.000 1.028 14 E CA -0.003 56.417 56.400 0.033 0.000 0.890 14 E CB 1.520 31.238 29.700 0.030 0.000 1.004 14 E HN 0.136 nan 8.360 nan 0.000 0.431 15 V N 4.051 124.012 119.914 0.078 0.000 2.407 15 V HA 0.113 4.234 4.120 0.001 0.000 0.278 15 V C 0.250 176.410 176.094 0.110 0.000 1.037 15 V CA -0.342 62.038 62.300 0.133 0.000 0.900 15 V CB 1.624 33.560 31.823 0.188 0.000 0.983 15 V HN 0.651 nan 8.190 nan 0.000 0.459 16 T N 5.033 119.654 114.554 0.111 0.000 2.799 16 T HA 0.505 4.856 4.350 0.001 0.000 0.286 16 T C -0.242 174.506 174.700 0.080 0.000 0.973 16 T CA -0.287 61.861 62.100 0.080 0.000 1.035 16 T CB 1.389 70.300 68.868 0.071 0.000 0.932 16 T HN 0.352 nan 8.240 nan 0.000 0.469 17 V N 5.412 125.358 119.914 0.053 0.000 2.384 17 V HA 0.458 4.578 4.120 0.001 0.000 0.287 17 V C -0.261 175.840 176.094 0.012 0.000 1.020 17 V CA -0.788 61.532 62.300 0.033 0.000 0.850 17 V CB 1.095 32.926 31.823 0.013 0.000 0.987 17 V HN 0.709 nan 8.190 nan 0.000 0.436 18 L N 5.077 126.321 121.223 0.035 0.000 2.329 18 L HA 0.749 5.089 4.340 0.001 0.000 0.279 18 L C -0.122 176.629 176.870 -0.197 0.000 1.014 18 L CA -0.423 54.437 54.840 0.034 0.000 0.814 18 L CB 1.837 44.039 42.059 0.238 0.000 1.257 18 L HN 0.616 nan 8.230 nan 0.000 0.424 19 E N 1.078 120.966 120.200 -0.520 0.000 2.408 19 E HA 0.811 5.162 4.350 0.001 0.000 0.275 19 E C -0.715 175.116 176.600 -1.282 0.000 0.935 19 E CA -0.929 54.831 56.400 -1.066 0.000 0.775 19 E CB 2.991 32.367 29.700 -0.540 0.000 1.277 19 E HN 0.730 nan 8.360 nan 0.000 0.455 20 G N 0.675 108.480 108.800 -1.659 0.000 2.488 20 G HA2 0.391 4.352 3.960 0.001 0.000 0.301 20 G HA3 0.391 4.352 3.960 0.001 0.000 0.301 20 G C -1.543 173.131 174.900 -0.375 0.000 1.339 20 G CA -0.804 43.877 45.100 -0.698 0.000 0.803 20 G HN 0.212 nan 8.290 nan 0.000 0.482 21 K N -0.471 119.965 120.400 0.060 0.000 2.156 21 K HA 0.811 5.132 4.320 0.001 0.000 0.250 21 K C -0.553 176.139 176.600 0.152 0.000 0.955 21 K CA -0.571 55.689 56.287 -0.044 0.000 0.855 21 K CB 2.055 34.458 32.500 -0.162 0.000 1.101 21 K HN 0.648 nan 8.250 nan 0.000 0.434 25 T N -0.694 113.673 114.554 -0.311 0.000 2.564 25 T HA 0.803 5.154 4.350 0.001 0.000 0.265 25 T C -1.652 172.681 174.700 -0.611 0.000 0.908 25 T CA -0.449 61.446 62.100 -0.343 0.000 1.166 25 T CB 0.968 69.814 68.868 -0.038 0.000 1.497 25 T HN 0.099 nan 8.240 nan 0.000 0.484 26 F N 1.189 121.147 119.950 0.013 0.000 2.588 26 F HA 0.721 5.248 4.527 0.001 0.000 0.314 26 F C -0.549 175.278 175.800 0.045 0.000 1.069 26 F CA -1.092 56.886 58.000 -0.037 0.000 0.931 26 F CB 1.630 40.550 39.000 -0.134 0.000 1.260 26 F HN 0.614 nan 8.300 nan 0.000 0.465 27 W N 1.753 123.156 121.300 0.170 0.000 2.761 27 W HA 0.831 5.491 4.660 0.000 0.000 0.340 27 W C -1.637 174.914 176.519 0.054 0.000 1.072 27 W CA -1.067 56.321 57.345 0.072 0.000 1.215 27 W CB 1.777 31.248 29.460 0.019 0.000 1.420 27 W HN 0.662 nan 8.180 nan 0.000 0.519 28 R N 1.784 122.469 120.500 0.310 0.000 2.604 28 R HA 0.660 5.001 4.340 0.001 0.000 0.281 28 R C -1.864 174.573 176.300 0.228 0.000 1.020 28 R CA -0.500 55.680 56.100 0.132 0.000 0.899 28 R CB 2.041 32.330 30.300 -0.018 0.000 1.205 28 R HN 0.707 nan 8.270 nan 0.000 0.450 29 A N 2.616 125.569 122.820 0.221 0.000 2.357 29 A HA 0.515 4.836 4.320 0.001 0.000 0.295 29 A C -1.179 176.430 177.584 0.041 0.000 1.121 29 A CA -0.619 51.492 52.037 0.123 0.000 0.742 29 A CB 1.749 20.851 19.000 0.170 0.000 1.181 29 A HN 0.605 nan 8.150 nan 0.000 0.454 30 S N 2.213 117.871 115.700 -0.070 0.000 2.433 30 S HA 0.697 5.168 4.470 0.001 0.000 0.310 30 S C -0.400 174.160 174.600 -0.066 0.000 1.097 30 S CA -0.217 57.946 58.200 -0.062 0.000 1.103 30 S CB 0.309 63.438 63.200 -0.119 0.000 0.992 30 S HN 0.562 nan 8.310 nan 0.000 0.469 31 I N 5.086 125.725 120.570 0.115 0.000 2.569 31 I HA 0.443 4.614 4.170 0.001 0.000 0.290 31 I C -2.527 173.739 176.117 0.248 0.000 1.088 31 I CA -2.451 58.966 61.300 0.195 0.000 1.047 31 I CB 2.966 41.043 38.000 0.128 0.000 1.237 31 I HN 0.361 nan 8.210 nan 0.000 0.421 32 P HA 0.225 nan 4.420 nan 0.000 0.287 32 P C 0.493 177.870 177.300 0.129 0.000 1.270 32 P CA -0.097 63.124 63.100 0.202 0.000 0.844 32 P CB 1.631 33.444 31.700 0.188 0.000 1.068 33 G N 1.021 109.874 108.800 0.087 0.000 2.258 33 G HA2 -0.261 3.700 3.960 0.001 0.000 0.274 33 G HA3 -0.261 3.700 3.960 0.001 0.000 0.274 33 G C -0.054 174.882 174.900 0.060 0.000 1.021 33 G CA 0.145 45.283 45.100 0.063 0.000 0.798 33 G HN 0.556 nan 8.290 nan 0.000 0.507 34 I N 1.150 121.760 120.570 0.067 0.000 2.460 34 I HA 0.577 4.748 4.170 0.001 0.000 0.298 34 I C 0.255 176.399 176.117 0.045 0.000 0.989 34 I CA -1.487 59.846 61.300 0.056 0.000 1.173 34 I CB 1.447 39.485 38.000 0.064 0.000 1.338 34 I HN 0.299 nan 8.210 nan 0.000 0.456 35 D N 5.242 125.663 120.400 0.035 0.000 2.437 35 D HA 0.487 5.128 4.640 0.001 0.000 0.259 35 D C 0.934 177.251 176.300 0.028 0.000 1.118 35 D CA -0.124 53.894 54.000 0.029 0.000 1.017 35 D CB 0.600 41.414 40.800 0.023 0.000 1.120 35 D HN 0.532 nan 8.370 nan 0.000 0.541 36 A N 0.254 123.089 122.820 0.024 0.000 1.884 36 A HA -0.312 4.009 4.320 0.001 0.000 0.219 36 A C 1.962 179.559 177.584 0.022 0.000 1.197 36 A CA 2.539 54.589 52.037 0.023 0.000 0.637 36 A CB -1.032 17.980 19.000 0.019 0.000 0.827 36 A HN 0.721 nan 8.150 nan 0.000 0.450 37 K N -1.097 119.314 120.400 0.018 0.000 1.991 37 K HA -0.204 4.117 4.320 0.001 0.000 0.212 37 K C 2.373 178.982 176.600 0.016 0.000 1.049 37 K CA 1.475 57.772 56.287 0.016 0.000 0.932 37 K CB -0.253 32.254 32.500 0.013 0.000 0.717 37 K HN 0.305 nan 8.250 nan 0.000 0.441 38 R N 0.658 121.168 120.500 0.017 0.000 2.091 38 R HA -0.117 4.223 4.340 0.001 0.000 0.238 38 R C 2.607 178.919 176.300 0.020 0.000 1.136 38 R CA 1.887 57.997 56.100 0.016 0.000 0.959 38 R CB -0.591 29.721 30.300 0.020 0.000 0.856 38 R HN 0.498 nan 8.270 nan 0.000 0.437 39 S N 0.348 116.065 115.700 0.029 0.000 2.368 39 S HA -0.111 4.360 4.470 0.001 0.000 0.225 39 S C 2.246 176.870 174.600 0.041 0.000 1.030 39 S CA 1.148 59.372 58.200 0.039 0.000 0.999 39 S CB -0.318 62.909 63.200 0.046 0.000 0.844 39 S HN 0.358 nan 8.310 nan 0.000 0.459 40 A N 2.336 125.176 122.820 0.033 0.000 1.883 40 A HA -0.145 4.176 4.320 0.001 0.000 0.217 40 A C 2.185 179.785 177.584 0.026 0.000 1.186 40 A CA 1.662 53.719 52.037 0.034 0.000 0.624 40 A CB -0.835 18.181 19.000 0.025 0.000 0.822 40 A HN 0.724 nan 8.150 nan 0.000 0.444 41 E N -0.037 120.171 120.200 0.014 0.000 2.077 41 E HA -0.150 4.201 4.350 0.001 0.000 0.193 41 E C 1.965 178.558 176.600 -0.011 0.000 0.989 41 E CA 1.198 57.598 56.400 0.001 0.000 0.800 41 E CB -0.374 29.324 29.700 -0.003 0.000 0.746 41 E HN 0.635 nan 8.360 nan 0.000 0.452 42 L N 1.163 122.381 121.223 -0.008 0.000 2.046 42 L HA -0.168 4.173 4.340 0.001 0.000 0.208 42 L C 2.645 179.495 176.870 -0.033 0.000 1.077 42 L CA 0.922 55.743 54.840 -0.031 0.000 0.747 42 L CB -0.470 41.580 42.059 -0.016 0.000 0.896 42 L HN 0.019 nan 8.230 nan 0.000 0.432 43 K N 0.232 120.653 120.400 0.035 0.000 2.103 43 K HA -0.210 4.111 4.320 0.001 0.000 0.207 43 K C 2.006 178.627 176.600 0.035 0.000 1.048 43 K CA 1.409 57.760 56.287 0.107 0.000 0.930 43 K CB -0.054 32.546 32.500 0.167 0.000 0.716 43 K HN 0.241 nan 8.250 nan 0.000 0.444 44 E N 1.098 121.303 120.200 0.007 0.000 2.028 44 E HA -0.132 4.219 4.350 0.001 0.000 0.191 44 E C 1.882 178.441 176.600 -0.068 0.000 0.988 44 E CA 1.186 57.578 56.400 -0.013 0.000 0.799 44 E CB 0.083 29.779 29.700 -0.008 0.000 0.755 44 E HN 0.286 nan 8.360 nan 0.000 0.447 45 K N 0.279 120.626 120.400 -0.088 0.000 2.063 45 K HA -0.120 4.201 4.320 0.001 0.000 0.208 45 K C 2.398 178.870 176.600 -0.213 0.000 1.048 45 K CA 1.246 57.456 56.287 -0.128 0.000 0.928 45 K CB -0.177 32.253 32.500 -0.117 0.000 0.713 45 K HN 0.163 nan 8.250 nan 0.000 0.442 46 I N 0.924 121.327 120.570 -0.279 0.000 2.113 46 I HA -0.310 3.861 4.170 0.001 0.000 0.238 46 I C 2.745 178.537 176.117 -0.542 0.000 1.070 46 I CA 1.285 62.292 61.300 -0.488 0.000 1.332 46 I CB -0.190 37.392 38.000 -0.697 0.000 1.044 46 I HN 0.171 nan 8.210 nan 0.000 0.402 47 Q N 0.551 120.098 119.800 -0.421 0.000 2.135 47 Q HA -0.181 4.160 4.340 0.001 0.000 0.204 47 Q C 2.042 177.942 176.000 -0.167 0.000 0.981 47 Q CA 2.323 57.974 55.803 -0.253 0.000 0.856 47 Q CB -0.350 28.396 28.738 0.013 0.000 0.902 47 Q HN 0.401 nan 8.270 nan 0.000 0.425 48 T N 0.169 114.638 114.554 -0.141 0.000 2.708 48 T HA -0.215 4.136 4.350 0.001 0.000 0.266 48 T C 1.570 176.196 174.700 -0.123 0.000 1.037 48 T CA 1.498 63.538 62.100 -0.099 0.000 1.146 48 T CB -0.277 68.543 68.868 -0.081 0.000 0.865 48 T HN 0.481 nan 8.240 nan 0.000 0.435 49 Q N 0.296 119.981 119.800 -0.192 0.000 2.050 49 Q HA -0.078 4.263 4.340 0.001 0.000 0.202 49 Q C 2.320 178.208 176.000 -0.186 0.000 0.980 49 Q CA 1.292 56.963 55.803 -0.220 0.000 0.840 49 Q CB -0.304 28.210 28.738 -0.373 0.000 0.898 49 Q HN 0.478 nan 8.270 nan 0.000 0.424 50 L N 0.812 121.887 121.223 -0.246 0.000 2.046 50 L HA -0.232 4.108 4.340 0.001 0.000 0.208 50 L C 2.182 179.012 176.870 -0.065 0.000 1.077 50 L CA 1.241 55.973 54.840 -0.180 0.000 0.747 50 L CB -0.487 41.390 42.059 -0.302 0.000 0.896 50 L HN 0.276 nan 8.230 nan 0.000 0.432 51 D N 0.233 120.595 120.400 -0.064 0.000 2.106 51 D HA -0.227 4.414 4.640 0.001 0.000 0.191 51 D C 2.215 178.521 176.300 0.009 0.000 0.997 51 D CA 1.756 55.748 54.000 -0.013 0.000 0.834 51 D CB -0.114 40.678 40.800 -0.013 0.000 0.956 51 D HN 0.350 nan 8.370 nan 0.000 0.448 52 A N 1.164 123.986 122.820 0.004 0.000 1.940 52 A HA -0.210 4.110 4.320 0.001 0.000 0.219 52 A C 1.853 179.479 177.584 0.069 0.000 1.176 52 A CA 1.882 53.938 52.037 0.032 0.000 0.631 52 A CB -0.391 18.628 19.000 0.031 0.000 0.814 52 A HN 0.067 nan 8.150 nan 0.000 0.446 53 D N -0.478 119.981 120.400 0.099 0.000 2.144 53 D HA -0.113 4.528 4.640 0.001 0.000 0.200 53 D C 1.610 177.978 176.300 0.114 0.000 0.978 53 D CA 1.536 55.639 54.000 0.172 0.000 0.833 53 D CB -0.395 40.569 40.800 0.274 0.000 0.961 53 D HN 0.516 nan 8.370 nan 0.000 0.470 54 D N 0.057 120.506 120.400 0.082 0.000 2.117 54 D HA -0.173 4.468 4.640 0.001 0.000 0.198 54 D C 1.890 178.230 176.300 0.067 0.000 0.982 54 D CA 0.976 55.020 54.000 0.074 0.000 0.828 54 D CB 0.009 40.841 40.800 0.054 0.000 0.967 54 D HN -0.064 nan 8.370 nan 0.000 0.464 55 Q N -0.402 119.431 119.800 0.055 0.000 2.291 55 Q HA -0.038 4.302 4.340 0.001 0.000 0.205 55 Q C 1.828 177.855 176.000 0.044 0.000 0.970 55 Q CA 0.806 56.639 55.803 0.049 0.000 0.876 55 Q CB -0.328 28.434 28.738 0.040 0.000 0.935 55 Q HN 0.415 nan 8.270 nan 0.000 0.455 56 L N -1.233 120.015 121.223 0.042 0.000 2.127 56 L HA 0.123 4.464 4.340 0.001 0.000 0.203 56 L C 1.458 178.328 176.870 -0.000 0.000 1.080 56 L CA 1.491 56.341 54.840 0.017 0.000 0.768 56 L CB 0.037 42.098 42.059 0.003 0.000 0.924 56 L HN 0.330 nan 8.230 nan 0.000 0.444 57 L N -1.995 119.238 121.223 0.016 0.000 2.575 57 L HA 0.241 4.582 4.340 0.001 0.000 0.228 57 L C 1.211 178.104 176.870 0.038 0.000 1.075 57 L CA -0.112 54.732 54.840 0.007 0.000 0.867 57 L CB -0.233 41.833 42.059 0.011 0.000 1.097 57 L HN -0.010 nan 8.230 nan 0.000 0.485 58 S N 0.578 116.327 115.700 0.081 0.000 2.558 58 S HA -0.011 4.460 4.470 0.001 0.000 0.293 58 S C 1.324 175.972 174.600 0.079 0.000 1.292 58 S CA 0.378 58.664 58.200 0.143 0.000 1.063 58 S CB 0.516 63.826 63.200 0.183 0.000 0.831 58 S HN 0.454 nan 8.310 nan 0.000 0.499 59 T N 2.390 116.961 114.554 0.029 0.000 3.069 59 T HA 0.192 4.543 4.350 0.001 0.000 0.252 59 T C 0.807 175.387 174.700 -0.200 0.000 1.053 59 T CA 0.106 62.136 62.100 -0.115 0.000 0.964 59 T CB -0.285 68.492 68.868 -0.153 0.000 1.005 59 T HN 0.687 nan 8.240 nan 0.000 0.532 60 Y N 1.452 121.791 120.300 0.065 0.000 2.478 60 Y HA 0.428 4.979 4.550 0.002 0.000 0.261 60 Y C 0.826 176.753 175.900 0.045 0.000 1.127 60 Y CA -0.508 57.626 58.100 0.056 0.000 1.288 60 Y CB 0.198 38.685 38.460 0.046 0.000 1.084 60 Y HN 0.077 nan 8.280 nan 0.000 0.530 61 K N 1.115 121.612 120.400 0.161 0.000 2.293 61 K HA 0.198 4.519 4.320 0.001 0.000 0.267 61 K C 0.355 176.995 176.600 0.067 0.000 1.010 61 K CA -0.417 55.933 56.287 0.106 0.000 0.875 61 K CB 1.088 33.645 32.500 0.096 0.000 1.106 61 K HN 0.134 nan 8.250 nan 0.000 0.450 62 K N 0.997 121.431 120.400 0.058 0.000 2.442 62 K HA -0.161 4.160 4.320 0.001 0.000 0.198 62 K C 0.392 177.017 176.600 0.041 0.000 1.042 62 K CA 1.588 57.901 56.287 0.042 0.000 0.958 62 K CB -0.069 32.455 32.500 0.040 0.000 0.766 62 K HN 0.605 nan 8.250 nan 0.000 0.474 63 D N 0.425 120.853 120.400 0.047 0.000 2.366 63 D HA -0.075 4.566 4.640 0.001 0.000 0.205 63 D C 0.554 176.888 176.300 0.056 0.000 1.022 63 D CA -0.249 53.782 54.000 0.051 0.000 0.868 63 D CB 0.134 40.963 40.800 0.048 0.000 0.953 63 D HN 0.082 nan 8.370 nan 0.000 0.514 64 S N -0.116 115.614 115.700 0.050 0.000 2.563 64 S HA 0.225 4.696 4.470 0.001 0.000 0.269 64 S C 1.678 176.311 174.600 0.055 0.000 1.364 64 S CA -0.282 57.947 58.200 0.048 0.000 1.010 64 S CB 1.143 64.368 63.200 0.041 0.000 0.877 64 S HN 0.305 nan 8.310 nan 0.000 0.549 65 A N 1.860 124.713 122.820 0.056 0.000 1.883 65 A HA 0.050 4.371 4.320 0.001 0.000 0.217 65 A C 1.271 178.892 177.584 0.061 0.000 1.186 65 A CA 1.281 53.369 52.037 0.085 0.000 0.624 65 A CB -0.921 18.112 19.000 0.055 0.000 0.822 65 A HN 0.868 nan 8.150 nan 0.000 0.444 69 F N 3.450 123.061 119.950 -0.566 0.000 2.102 69 F HA -0.047 4.481 4.527 0.001 0.000 0.298 69 F C 1.581 176.978 175.800 -0.671 0.000 1.105 69 F CA 2.251 59.596 58.000 -1.091 0.000 1.239 69 F CB -0.398 38.089 39.000 -0.856 0.000 0.991 69 F HN 0.055 nan 8.300 nan 0.000 0.474 70 N N -0.109 118.276 118.700 -0.525 0.000 2.104 70 N HA -0.207 4.533 4.740 0.001 0.000 0.190 70 N C 1.299 176.582 175.510 -0.379 0.000 1.024 70 N CA 1.361 54.099 53.050 -0.521 0.000 0.853 70 N CB -0.220 37.975 38.487 -0.487 0.000 1.008 70 N HN 0.274 nan 8.380 nan 0.000 0.424 71 D N 0.541 120.779 120.400 -0.271 0.000 2.224 71 D HA -0.055 4.585 4.640 0.001 0.000 0.205 71 D C 1.155 177.347 176.300 -0.179 0.000 0.965 71 D CA 0.480 54.385 54.000 -0.159 0.000 0.852 71 D CB -0.219 40.538 40.800 -0.072 0.000 0.947 71 D HN 0.272 nan 8.370 nan 0.000 0.494 72 S N 0.040 115.561 115.700 -0.299 0.000 2.617 72 S HA 0.079 4.549 4.470 0.001 0.000 0.255 72 S C 0.860 175.328 174.600 -0.220 0.000 1.318 72 S CA -0.172 57.903 58.200 -0.209 0.000 0.978 72 S CB 1.334 64.351 63.200 -0.305 0.000 0.961 72 S HN -0.059 nan 8.310 nan 0.000 0.582 73 Q N -0.198 119.539 119.800 -0.104 0.000 2.140 73 Q HA 0.293 4.634 4.340 0.001 0.000 0.227 73 Q C 0.350 176.320 176.000 -0.050 0.000 0.798 73 Q CA -0.077 55.668 55.803 -0.096 0.000 0.987 73 Q CB 0.447 29.156 28.738 -0.048 0.000 1.161 73 Q HN 0.706 nan 8.270 nan 0.000 0.480 74 S N 0.704 116.410 115.700 0.010 0.000 2.558 74 S HA 0.099 4.569 4.470 0.001 0.000 0.287 74 S C 0.980 175.620 174.600 0.067 0.000 1.321 74 S CA 0.157 58.419 58.200 0.104 0.000 1.048 74 S CB 0.268 63.649 63.200 0.300 0.000 0.844 74 S HN 0.363 nan 8.310 nan 0.000 0.512 75 L N 3.192 124.466 121.223 0.086 0.000 2.817 75 L HA 0.206 4.547 4.340 0.001 0.000 0.248 75 L C 0.874 177.808 176.870 0.107 0.000 1.133 75 L CA -0.211 54.674 54.840 0.074 0.000 0.935 75 L CB 0.214 42.300 42.059 0.044 0.000 1.266 75 L HN 0.662 nan 8.230 nan 0.000 0.535 76 S N -0.787 114.993 115.700 0.133 0.000 2.672 76 S HA 0.528 4.998 4.470 0.001 0.000 0.276 76 S C -2.579 172.141 174.600 0.200 0.000 1.207 76 S CA -1.508 56.766 58.200 0.123 0.000 1.002 76 S CB 0.819 64.074 63.200 0.092 0.000 0.998 76 S HN -0.195 nan 8.310 nan 0.000 0.542 77 P HA 0.017 nan 4.420 nan 0.000 0.264 77 P C -0.992 176.572 177.300 0.440 0.000 1.183 77 P CA 0.094 63.322 63.100 0.213 0.000 0.763 77 P CB 0.238 31.858 31.700 -0.134 0.000 0.807 78 W N 7.404 128.881 121.300 0.294 0.000 2.336 78 W HA 0.265 4.926 4.660 0.001 0.000 0.315 78 W C -2.664 173.893 176.519 0.064 0.000 1.016 78 W CA -2.965 54.510 57.345 0.217 0.000 1.318 78 W CB 1.421 31.041 29.460 0.266 0.000 1.247 78 W HN 0.339 nan 8.180 nan 0.000 0.414 79 P HA -0.028 nan 4.420 nan 0.000 0.261 79 P C -0.330 176.844 177.300 -0.209 0.000 1.183 79 P CA 0.897 63.730 63.100 -0.445 0.000 0.761 79 P CB 1.206 32.613 31.700 -0.488 0.000 0.785 80 V N 0.335 120.127 119.914 -0.203 0.000 3.165 80 V HA 0.706 4.827 4.120 0.001 0.000 0.309 80 V C 0.151 176.160 176.094 -0.143 0.000 1.267 80 V CA -1.047 61.191 62.300 -0.103 0.000 1.067 80 V CB 1.270 33.041 31.823 -0.086 0.000 1.082 80 V HN 0.622 nan 8.190 nan 0.000 0.451 81 S N -0.549 115.084 115.700 -0.112 0.000 2.624 81 S HA 0.354 4.825 4.470 0.001 0.000 0.263 81 S C 0.742 175.271 174.600 -0.118 0.000 1.287 81 S CA 0.268 58.403 58.200 -0.107 0.000 0.990 81 S CB 0.791 63.937 63.200 -0.090 0.000 0.950 81 S HN 0.846 nan 8.310 nan 0.000 0.561 82 E N 1.022 121.161 120.200 -0.102 0.000 2.051 82 E HA -0.035 4.316 4.350 0.001 0.000 0.192 82 E C 1.391 177.917 176.600 -0.123 0.000 0.991 82 E CA 1.048 57.390 56.400 -0.095 0.000 0.799 82 E CB -0.525 29.131 29.700 -0.073 0.000 0.748 82 E HN 0.782 nan 8.360 nan 0.000 0.449 86 D N 1.086 121.422 120.400 -0.106 0.000 2.117 86 D HA -0.074 4.567 4.640 0.001 0.000 0.197 86 D C 1.833 178.078 176.300 -0.092 0.000 0.987 86 D CA 1.527 55.479 54.000 -0.080 0.000 0.829 86 D CB -0.262 40.502 40.800 -0.059 0.000 0.961 86 D HN 0.573 nan 8.370 nan 0.000 0.460 87 I N 0.530 121.011 120.570 -0.148 0.000 2.099 87 I HA -0.265 3.905 4.170 0.001 0.000 0.239 87 I C 2.432 178.483 176.117 -0.109 0.000 1.066 87 I CA 0.843 62.056 61.300 -0.145 0.000 1.324 87 I CB -0.315 37.541 38.000 -0.241 0.000 1.037 87 I HN -0.093 nan 8.210 nan 0.000 0.401 88 V N 0.482 120.324 119.914 -0.120 0.000 2.332 88 V HA -0.310 3.811 4.120 0.001 0.000 0.248 88 V C 2.495 178.544 176.094 -0.076 0.000 1.055 88 V CA 2.524 64.766 62.300 -0.096 0.000 1.038 88 V CB -1.024 30.733 31.823 -0.111 0.000 0.651 88 V HN 0.493 nan 8.190 nan 0.000 0.450 89 T N -0.268 114.243 114.554 -0.071 0.000 2.652 89 T HA -0.222 4.129 4.350 0.001 0.000 0.267 89 T C 1.968 176.631 174.700 -0.062 0.000 1.039 89 T CA 2.273 64.340 62.100 -0.055 0.000 1.153 89 T CB -0.490 68.351 68.868 -0.045 0.000 0.863 89 T HN 0.575 nan 8.240 nan 0.000 0.428 90 T N 1.887 116.400 114.554 -0.068 0.000 2.759 90 T HA -0.098 4.252 4.350 0.001 0.000 0.269 90 T C 2.396 177.020 174.700 -0.127 0.000 1.042 90 T CA 1.459 63.508 62.100 -0.086 0.000 1.140 90 T CB -0.398 68.428 68.868 -0.070 0.000 0.864 90 T HN 0.303 nan 8.240 nan 0.000 0.455 91 S N 1.166 116.803 115.700 -0.106 0.000 2.383 91 S HA 0.106 4.577 4.470 0.001 0.000 0.227 91 S C 2.023 176.562 174.600 -0.101 0.000 1.026 91 S CA 0.670 58.804 58.200 -0.110 0.000 0.981 91 S CB -0.366 62.790 63.200 -0.073 0.000 0.818 91 S HN 0.359 nan 8.310 nan 0.000 0.472 92 L N 0.840 122.017 121.223 -0.077 0.000 2.056 92 L HA -0.071 4.270 4.340 0.001 0.000 0.207 92 L C 2.727 179.555 176.870 -0.070 0.000 1.078 92 L CA 1.177 55.983 54.840 -0.058 0.000 0.749 92 L CB -0.367 41.669 42.059 -0.039 0.000 0.901 92 L HN 0.227 nan 8.230 nan 0.000 0.433 93 R N 0.153 120.602 120.500 -0.085 0.000 2.061 93 R HA -0.084 4.256 4.340 0.001 0.000 0.230 93 R C 2.260 178.474 176.300 -0.142 0.000 1.140 93 R CA 1.291 57.342 56.100 -0.083 0.000 0.940 93 R CB -0.378 29.883 30.300 -0.066 0.000 0.839 93 R HN 0.246 nan 8.270 nan 0.000 0.429 94 I N 0.549 120.954 120.570 -0.276 0.000 2.567 94 I HA -0.184 3.987 4.170 0.001 0.000 0.257 94 I C 2.362 178.301 176.117 -0.298 0.000 1.184 94 I CA 1.185 62.170 61.300 -0.525 0.000 1.451 94 I CB -0.472 37.005 38.000 -0.872 0.000 1.089 94 I HN 0.374 nan 8.210 nan 0.000 0.441 95 G N 0.459 109.158 108.800 -0.169 0.000 2.402 95 G HA2 -0.190 3.770 3.960 0.001 0.000 0.216 95 G HA3 -0.190 3.770 3.960 0.001 0.000 0.216 95 G C 1.861 176.740 174.900 -0.036 0.000 1.162 95 G CA 0.740 45.792 45.100 -0.080 0.000 0.777 95 G HN 0.479 nan 8.290 nan 0.000 0.539 96 A N 0.937 123.735 122.820 -0.035 0.000 1.898 96 A HA 0.066 4.387 4.320 0.001 0.000 0.216 96 A C 2.235 179.838 177.584 0.031 0.000 1.181 96 A CA 1.703 53.739 52.037 -0.002 0.000 0.620 96 A CB -0.290 18.708 19.000 -0.004 0.000 0.819 96 A HN 0.353 nan 8.150 nan 0.000 0.442 97 K N -0.107 120.317 120.400 0.040 0.000 2.442 97 K HA -0.063 4.258 4.320 0.001 0.000 0.198 97 K C 1.024 177.751 176.600 0.211 0.000 1.042 97 K CA 1.400 57.775 56.287 0.147 0.000 0.958 97 K CB -0.203 32.450 32.500 0.256 0.000 0.766 97 K HN 0.677 nan 8.250 nan 0.000 0.474 98 T N -2.090 112.551 114.554 0.146 0.000 3.214 98 T HA 0.136 4.487 4.350 0.001 0.000 0.264 98 T C -0.540 174.215 174.700 0.091 0.000 1.012 98 T CA -0.463 61.736 62.100 0.164 0.000 0.901 98 T CB -0.168 68.804 68.868 0.173 0.000 1.070 98 T HN 0.043 nan 8.240 nan 0.000 0.561 99 D N 1.074 121.515 120.400 0.069 0.000 2.723 99 D HA -0.101 4.540 4.640 0.001 0.000 0.236 99 D C 1.297 177.619 176.300 0.038 0.000 1.138 99 D CA 1.559 55.587 54.000 0.046 0.000 0.676 99 D CB -1.594 39.231 40.800 0.042 0.000 1.069 99 D HN 0.890 nan 8.370 nan 0.000 0.430 100 G N -1.748 107.071 108.800 0.032 0.000 2.189 100 G HA2 -0.149 3.812 3.960 0.001 0.000 0.267 100 G HA3 -0.149 3.812 3.960 0.001 0.000 0.267 100 G C 0.754 175.676 174.900 0.036 0.000 0.975 100 G CA 0.808 45.925 45.100 0.027 0.000 0.644 100 G HN 1.248 nan 8.290 nan 0.000 0.537 104 I N 0.804 121.393 120.570 0.032 0.000 3.334 104 I HA 0.040 4.211 4.170 0.001 0.000 0.282 104 I C 1.277 177.431 176.117 0.062 0.000 1.313 104 I CA 0.858 62.181 61.300 0.039 0.000 1.396 104 I CB -0.288 37.720 38.000 0.013 0.000 1.054 104 I HN 0.246 nan 8.210 nan 0.000 0.495 105 T N -2.832 111.766 114.554 0.074 0.000 3.054 105 T HA 0.190 4.541 4.350 0.001 0.000 0.255 105 T C 1.305 176.069 174.700 0.107 0.000 1.035 105 T CA 0.132 62.291 62.100 0.098 0.000 0.941 105 T CB 0.262 69.190 68.868 0.100 0.000 1.026 105 T HN 0.174 nan 8.240 nan 0.000 0.533 106 V N 1.811 121.781 119.914 0.093 0.000 3.444 106 V HA 0.217 4.338 4.120 0.001 0.000 0.271 106 V C 2.340 178.482 176.094 0.079 0.000 1.188 106 V CA 1.261 63.610 62.300 0.082 0.000 1.168 106 V CB -1.116 30.751 31.823 0.074 0.000 0.810 106 V HN 0.666 nan 8.190 nan 0.000 0.500 107 G N 1.670 110.537 108.800 0.111 0.000 2.505 107 G HA2 -0.216 3.745 3.960 0.001 0.000 0.220 107 G HA3 -0.216 3.745 3.960 0.001 0.000 0.220 107 G C 0.139 174.996 174.900 -0.073 0.000 1.145 107 G CA 1.168 46.309 45.100 0.067 0.000 0.761 107 G HN 0.627 nan 8.290 nan 0.000 0.571 108 P HA 0.029 nan 4.420 nan 0.000 0.222 108 P C 2.006 179.266 177.300 -0.067 0.000 1.153 108 P CA 0.584 63.602 63.100 -0.137 0.000 0.798 108 P CB 0.005 31.640 31.700 -0.109 0.000 0.796 109 L N -0.699 120.525 121.223 0.003 0.000 2.131 109 L HA -0.074 4.267 4.340 0.001 0.000 0.206 109 L C 2.667 179.619 176.870 0.136 0.000 1.087 109 L CA 0.906 55.783 54.840 0.062 0.000 0.767 109 L CB -0.695 41.426 42.059 0.102 0.000 0.917 109 L HN -0.184 nan 8.230 nan 0.000 0.441 110 V N 0.066 120.038 119.914 0.097 0.000 2.343 110 V HA -0.291 3.830 4.120 0.001 0.000 0.247 110 V C 2.312 178.445 176.094 0.065 0.000 1.051 110 V CA 1.955 64.325 62.300 0.117 0.000 1.036 110 V CB -0.738 31.142 31.823 0.093 0.000 0.654 110 V HN 0.558 nan 8.190 nan 0.000 0.451 111 N N 0.307 118.994 118.700 -0.022 0.000 2.223 111 N HA -0.137 4.604 4.740 0.001 0.000 0.185 111 N C 1.943 177.384 175.510 -0.115 0.000 1.016 111 N CA 1.238 54.243 53.050 -0.076 0.000 0.863 111 N CB -0.141 38.257 38.487 -0.148 0.000 0.983 111 N HN 0.475 nan 8.380 nan 0.000 0.429 112 L N -0.498 120.640 121.223 -0.142 0.000 2.081 112 L HA -0.175 4.166 4.340 0.001 0.000 0.212 112 L C 1.579 178.188 176.870 -0.434 0.000 1.080 112 L CA 1.411 56.087 54.840 -0.274 0.000 0.754 112 L CB -0.259 41.615 42.059 -0.308 0.000 0.893 112 L HN 0.296 nan 8.230 nan 0.000 0.433 113 W N -0.831 120.219 121.300 -0.417 0.000 2.770 113 W HA 0.188 4.849 4.660 0.001 0.000 0.256 113 W C 1.622 177.724 176.519 -0.694 0.000 1.291 113 W CA 0.786 57.663 57.345 -0.781 0.000 1.396 113 W CB -0.212 28.374 29.460 -1.457 0.000 1.114 113 W HN 0.315 nan 8.180 nan 0.000 0.637 114 G N -0.016 108.680 108.800 -0.173 0.000 2.176 114 G HA2 -0.337 3.624 3.960 0.001 0.000 0.252 114 G HA3 -0.337 3.624 3.960 0.001 0.000 0.252 114 G C 0.341 175.345 174.900 0.173 0.000 1.024 114 G CA -0.009 45.081 45.100 -0.017 0.000 0.755 114 G HN 0.418 nan 8.290 nan 0.000 0.507 115 F N 1.136 121.090 119.950 0.007 0.000 2.731 115 F HA 0.290 4.817 4.527 0.001 0.000 0.304 115 F C 1.953 177.781 175.800 0.047 0.000 1.133 115 F CA -0.322 57.621 58.000 -0.096 0.000 1.380 115 F CB 0.547 39.373 39.000 -0.290 0.000 1.079 115 F HN 0.346 nan 8.300 nan 0.000 0.550 116 G N 2.173 111.113 108.800 0.234 0.000 2.378 116 G HA2 0.101 4.061 3.960 0.001 0.000 0.255 116 G HA3 0.101 4.061 3.960 0.001 0.000 0.255 116 G C -1.392 173.636 174.900 0.213 0.000 1.270 116 G CA -1.006 44.209 45.100 0.192 0.000 0.876 116 G HN -0.006 nan 8.290 nan 0.000 0.521 117 P HA -0.225 nan 4.420 nan 0.000 0.219 117 P C 0.834 178.235 177.300 0.168 0.000 1.158 117 P CA 1.380 64.591 63.100 0.186 0.000 0.895 117 P CB 0.351 32.150 31.700 0.165 0.000 0.792 118 E N -0.475 119.844 120.200 0.200 0.000 2.321 118 E HA 0.067 4.418 4.350 0.001 0.000 0.189 118 E C 0.627 177.312 176.600 0.142 0.000 1.125 118 E CA -0.036 56.468 56.400 0.172 0.000 1.005 118 E CB -0.111 29.733 29.700 0.240 0.000 1.140 118 E HN 0.462 nan 8.360 nan 0.000 0.457 119 Q N -0.119 119.765 119.800 0.141 0.000 2.345 119 Q HA 0.107 4.447 4.340 0.001 0.000 0.268 119 Q C 0.392 176.466 176.000 0.125 0.000 1.054 119 Q CA -0.610 55.262 55.803 0.116 0.000 0.835 119 Q CB 1.610 30.416 28.738 0.113 0.000 1.339 119 Q HN 0.037 nan 8.270 nan 0.000 0.447 120 Q N 1.676 121.534 119.800 0.097 0.000 1.914 120 Q HA -0.252 4.089 4.340 0.001 0.000 0.222 120 Q C -0.807 175.278 176.000 0.141 0.000 1.031 120 Q CA 2.473 58.334 55.803 0.097 0.000 0.886 120 Q CB -1.481 27.299 28.738 0.070 0.000 0.982 120 Q HN 0.552 nan 8.270 nan 0.000 0.417 121 P HA 0.057 nan 4.420 nan 0.000 0.216 121 P C 0.465 177.815 177.300 0.083 0.000 1.151 121 P CA 1.406 64.582 63.100 0.126 0.000 0.863 121 P CB 0.075 31.880 31.700 0.175 0.000 0.790 122 V N -2.522 117.456 119.914 0.106 0.000 3.301 122 V HA -0.335 3.786 4.120 0.001 0.000 0.170 122 V C 1.509 177.623 176.094 0.032 0.000 0.500 122 V CA 1.865 64.208 62.300 0.072 0.000 1.096 122 V CB -3.175 28.683 31.823 0.059 0.000 1.244 122 V HN 0.134 nan 8.190 nan 0.000 1.071 123 Q N 0.910 120.718 119.800 0.014 0.000 1.615 123 Q HA 0.518 4.859 4.340 0.001 0.000 0.457 123 Q C 0.684 176.650 176.000 -0.057 0.000 0.949 123 Q CA 2.212 57.990 55.803 -0.042 0.000 0.901 123 Q CB 0.175 28.855 28.738 -0.097 0.000 0.929 123 Q HN 0.931 nan 8.270 nan 0.000 0.395 124 I N -0.274 120.238 120.570 -0.097 0.000 2.718 124 I HA 0.121 4.292 4.170 0.001 0.000 0.285 124 I C -2.569 173.432 176.117 -0.193 0.000 1.680 124 I CA -1.451 59.787 61.300 -0.104 0.000 1.068 124 I CB 1.827 39.760 38.000 -0.111 0.000 1.544 124 I HN 0.267 nan 8.210 nan 0.000 0.443 125 P HA 0.088 nan 4.420 nan 0.000 0.261 125 P C -0.452 176.595 177.300 -0.421 0.000 1.183 125 P CA 0.096 63.028 63.100 -0.279 0.000 0.761 125 P CB 0.379 32.040 31.700 -0.065 0.000 0.785 126 S N 2.444 117.681 115.700 -0.772 0.000 2.572 126 S HA 0.199 4.670 4.470 0.001 0.000 0.279 126 S C 0.302 174.657 174.600 -0.408 0.000 1.341 126 S CA -0.726 57.105 58.200 -0.615 0.000 1.043 126 S CB 0.431 63.124 63.200 -0.846 0.000 0.887 126 S HN 0.550 nan 8.310 nan 0.000 0.516 127 Q N 0.546 120.195 119.800 -0.251 0.000 2.177 127 Q HA 0.403 4.744 4.340 0.001 0.000 0.183 127 Q C 0.265 176.193 176.000 -0.119 0.000 1.040 127 Q CA -0.607 55.108 55.803 -0.147 0.000 1.089 127 Q CB 0.148 28.823 28.738 -0.105 0.000 1.130 127 Q HN 0.466 nan 8.270 nan 0.000 0.575 128 E N 0.128 120.290 120.200 -0.063 0.000 2.526 128 E HA -0.183 4.168 4.350 0.001 0.000 0.206 128 E C 1.394 177.964 176.600 -0.051 0.000 1.139 128 E CA 0.785 57.163 56.400 -0.037 0.000 0.913 128 E CB -0.317 29.374 29.700 -0.016 0.000 0.868 128 E HN 0.775 nan 8.360 nan 0.000 0.564 129 Q N 0.162 119.912 119.800 -0.084 0.000 2.364 129 Q HA -0.151 4.190 4.340 0.001 0.000 0.207 129 Q C 2.041 177.990 176.000 -0.086 0.000 0.970 129 Q CA 1.118 56.870 55.803 -0.086 0.000 0.888 129 Q CB -0.800 27.870 28.738 -0.113 0.000 0.951 129 Q HN 0.403 nan 8.270 nan 0.000 0.469 130 I N -0.360 120.155 120.570 -0.091 0.000 2.423 130 I HA -0.231 3.939 4.170 0.001 0.000 0.254 130 I C 1.118 177.226 176.117 -0.015 0.000 1.151 130 I CA 1.692 62.956 61.300 -0.058 0.000 1.421 130 I CB -0.307 37.692 38.000 -0.001 0.000 1.079 130 I HN -0.061 nan 8.210 nan 0.000 0.431 131 D N 2.045 122.438 120.400 -0.012 0.000 2.097 131 D HA 0.004 4.645 4.640 0.001 0.000 0.197 131 D C 1.639 177.934 176.300 -0.008 0.000 0.984 131 D CA 1.524 55.524 54.000 -0.000 0.000 0.826 131 D CB -0.417 40.383 40.800 -0.000 0.000 0.973 131 D HN 0.579 nan 8.370 nan 0.000 0.460 135 A N 2.009 124.842 122.820 0.023 0.000 2.076 135 A HA -0.103 4.218 4.320 0.001 0.000 0.220 135 A C 1.821 179.409 177.584 0.006 0.000 1.160 135 A CA 1.613 53.668 52.037 0.030 0.000 0.653 135 A CB -0.377 18.629 19.000 0.010 0.000 0.801 135 A HN 0.301 nan 8.150 nan 0.000 0.455 136 K N 0.584 120.970 120.400 -0.023 0.000 2.577 136 K HA 0.082 4.402 4.320 0.001 0.000 0.210 136 K C -0.304 176.267 176.600 -0.049 0.000 1.048 136 K CA 0.659 56.901 56.287 -0.074 0.000 1.188 136 K CB -0.184 32.274 32.500 -0.069 0.000 0.910 136 K HN 0.577 nan 8.250 nan 0.000 0.483 137 T N -3.741 110.829 114.554 0.027 0.000 2.843 137 T HA 0.735 5.086 4.350 0.001 0.000 0.302 137 T C -0.378 174.455 174.700 0.222 0.000 1.232 137 T CA -0.545 61.612 62.100 0.095 0.000 1.009 137 T CB 2.143 71.055 68.868 0.074 0.000 1.254 137 T HN 0.108 nan 8.240 nan 0.000 0.504 138 G N 0.423 109.357 108.800 0.223 0.000 2.350 138 G HA2 0.257 4.217 3.960 0.001 0.000 0.274 138 G HA3 0.257 4.217 3.960 0.001 0.000 0.274 138 G C 0.113 175.080 174.900 0.113 0.000 1.621 138 G CA -0.513 44.688 45.100 0.169 0.000 0.935 138 G HN 0.950 nan 8.290 nan 0.000 0.694 139 L N 1.390 122.635 121.223 0.036 0.000 2.261 139 L HA -0.140 4.200 4.340 0.001 0.000 0.216 139 L C 3.074 179.929 176.870 -0.024 0.000 1.114 139 L CA 1.740 56.588 54.840 0.014 0.000 0.777 139 L CB -0.095 41.963 42.059 -0.002 0.000 0.910 139 L HN 0.789 nan 8.230 nan 0.000 0.440 140 Q N -0.743 118.990 119.800 -0.112 0.000 2.488 140 Q HA -0.172 4.169 4.340 0.001 0.000 0.211 140 Q C 1.274 177.153 176.000 -0.202 0.000 0.967 140 Q CA 1.261 56.961 55.803 -0.172 0.000 0.926 140 Q CB -0.392 28.206 28.738 -0.233 0.000 0.992 140 Q HN 0.582 nan 8.270 nan 0.000 0.506 141 H N -0.073 119.010 119.070 0.021 0.000 2.551 141 H HA 0.313 4.870 4.556 0.001 0.000 0.266 141 H C 0.313 175.667 175.328 0.042 0.000 0.964 141 H CA 0.023 56.087 56.048 0.027 0.000 1.180 141 H CB 0.789 30.564 29.762 0.022 0.000 1.408 141 H HN 0.143 nan 8.280 nan 0.000 0.563 142 L N 1.363 122.664 121.223 0.129 0.000 2.309 142 L HA 0.274 4.615 4.340 0.001 0.000 0.282 142 L C -0.214 176.692 176.870 0.060 0.000 1.036 142 L CA -0.079 54.824 54.840 0.106 0.000 0.806 142 L CB 1.673 43.782 42.059 0.082 0.000 1.220 142 L HN -0.025 nan 8.230 nan 0.000 0.429 143 T N 2.392 116.982 114.554 0.061 0.000 2.912 143 T HA 0.496 4.846 4.350 0.001 0.000 0.299 143 T C -0.812 173.903 174.700 0.024 0.000 1.052 143 T CA -0.392 61.731 62.100 0.037 0.000 0.996 143 T CB 2.289 71.183 68.868 0.045 0.000 1.070 143 T HN 0.172 nan 8.240 nan 0.000 0.465 144 V N 3.694 123.615 119.914 0.012 0.000 2.448 144 V HA 0.574 4.695 4.120 0.001 0.000 0.295 144 V C -0.882 175.231 176.094 0.033 0.000 1.025 144 V CA -0.783 61.522 62.300 0.009 0.000 0.859 144 V CB 1.405 33.217 31.823 -0.019 0.000 0.988 144 V HN 0.724 nan 8.190 nan 0.000 0.431 145 I N 5.235 125.852 120.570 0.077 0.000 2.389 145 I HA 0.485 4.656 4.170 0.001 0.000 0.288 145 I C -0.123 176.080 176.117 0.144 0.000 0.999 145 I CA -0.190 61.168 61.300 0.097 0.000 1.129 145 I CB 1.646 39.697 38.000 0.085 0.000 1.288 145 I HN 0.510 nan 8.210 nan 0.000 0.444 146 N N 6.479 125.231 118.700 0.086 0.000 2.314 146 N HA 0.613 5.354 4.740 0.001 0.000 0.304 146 N C -0.770 174.785 175.510 0.076 0.000 1.073 146 N CA -0.719 52.375 53.050 0.075 0.000 0.822 146 N CB 2.427 40.929 38.487 0.026 0.000 1.280 146 N HN 0.564 nan 8.380 nan 0.000 0.489 147 Q N -0.302 119.549 119.800 0.085 0.000 2.687 147 Q HA 0.411 4.752 4.340 0.001 0.000 0.305 147 Q C 0.629 176.655 176.000 0.043 0.000 1.006 147 Q CA -0.745 55.103 55.803 0.075 0.000 0.763 147 Q CB 1.575 30.390 28.738 0.128 0.000 1.506 147 Q HN 0.417 nan 8.270 nan 0.000 0.459 148 S N 0.054 115.778 115.700 0.039 0.000 2.404 148 S HA -0.195 4.276 4.470 0.001 0.000 0.230 148 S C 0.948 175.505 174.600 -0.072 0.000 1.046 148 S CA 1.530 59.727 58.200 -0.006 0.000 1.135 148 S CB -0.260 62.972 63.200 0.053 0.000 1.056 148 S HN 0.449 nan 8.310 nan 0.000 0.426 149 H N 0.164 119.238 119.070 0.007 0.000 2.528 149 H HA 0.402 4.958 4.556 0.001 0.000 0.282 149 H C -0.048 175.260 175.328 -0.033 0.000 1.097 149 H CA 0.051 56.091 56.048 -0.013 0.000 1.121 149 H CB 0.436 30.191 29.762 -0.011 0.000 1.590 149 H HN 0.323 nan 8.280 nan 0.000 0.553 150 Q N 0.718 120.558 119.800 0.066 0.000 2.482 150 Q HA 0.362 4.703 4.340 0.001 0.000 0.286 150 Q C -1.139 174.830 176.000 -0.051 0.000 1.007 150 Q CA -0.738 55.039 55.803 -0.042 0.000 0.801 150 Q CB 2.945 31.682 28.738 -0.003 0.000 1.455 150 Q HN 0.203 nan 8.270 nan 0.000 0.398 151 Q N 0.514 120.164 119.800 -0.250 0.000 2.340 151 Q HA 0.657 4.997 4.340 0.001 0.000 0.276 151 Q C -1.632 174.186 176.000 -0.304 0.000 1.048 151 Q CA -0.475 55.264 55.803 -0.108 0.000 0.832 151 Q CB 2.008 30.693 28.738 -0.088 0.000 1.373 151 Q HN 0.459 nan 8.270 nan 0.000 0.409 152 Y N -0.049 120.237 120.300 -0.024 0.000 2.576 152 Y HA 0.710 5.261 4.550 0.002 0.000 0.346 152 Y C -0.750 175.122 175.900 -0.046 0.000 1.018 152 Y CA -1.053 57.042 58.100 -0.008 0.000 1.050 152 Y CB 1.591 40.065 38.460 0.023 0.000 1.280 152 Y HN 0.437 nan 8.280 nan 0.000 0.474 153 L N 1.849 123.126 121.223 0.090 0.000 2.346 153 L HA 0.616 4.957 4.340 0.001 0.000 0.274 153 L C -0.916 176.001 176.870 0.077 0.000 1.007 153 L CA -0.750 54.009 54.840 -0.135 0.000 0.818 153 L CB 2.307 43.918 42.059 -0.748 0.000 1.284 153 L HN 0.663 nan 8.230 nan 0.000 0.424 154 Q N 3.678 123.560 119.800 0.137 0.000 2.289 154 Q HA 0.425 4.765 4.340 0.001 0.000 0.270 154 Q C -1.706 174.449 176.000 0.258 0.000 1.038 154 Q CA -0.868 55.086 55.803 0.251 0.000 0.812 154 Q CB 2.511 31.343 28.738 0.158 0.000 1.300 154 Q HN 0.624 nan 8.270 nan 0.000 0.427 155 K N 1.448 122.017 120.400 0.281 0.000 2.259 155 K HA 0.419 4.740 4.320 0.001 0.000 0.252 155 K C -0.811 175.850 176.600 0.102 0.000 0.936 155 K CA -0.708 55.687 56.287 0.180 0.000 0.810 155 K CB 1.575 34.135 32.500 0.101 0.000 1.143 155 K HN 0.561 nan 8.250 nan 0.000 0.427 156 D N 2.055 122.521 120.400 0.110 0.000 2.491 156 D HA 0.167 4.808 4.640 0.001 0.000 0.228 156 D C -0.623 175.698 176.300 0.034 0.000 1.183 156 D CA -0.311 53.744 54.000 0.091 0.000 0.827 156 D CB 0.085 40.967 40.800 0.136 0.000 0.989 156 D HN 0.284 nan 8.370 nan 0.000 0.494 157 L N -0.412 120.782 121.223 -0.048 0.000 2.614 157 L HA 0.361 4.702 4.340 0.001 0.000 0.264 157 L C -2.233 174.549 176.870 -0.147 0.000 0.940 157 L CA -1.690 53.064 54.840 -0.143 0.000 0.903 157 L CB 2.316 44.165 42.059 -0.350 0.000 1.306 157 L HN -0.271 nan 8.230 nan 0.000 0.410 158 P HA -0.101 nan 4.420 nan 0.000 0.212 158 P C 0.396 177.594 177.300 -0.170 0.000 1.178 158 P CA 1.322 64.337 63.100 -0.143 0.000 0.915 158 P CB 0.311 31.951 31.700 -0.099 0.000 0.788 159 D N -1.206 119.113 120.400 -0.135 0.000 2.403 159 D HA -0.038 4.602 4.640 0.001 0.000 0.227 159 D C 0.662 176.903 176.300 -0.098 0.000 0.995 159 D CA 0.252 54.186 54.000 -0.110 0.000 0.928 159 D CB -0.788 39.957 40.800 -0.091 0.000 0.887 159 D HN 0.050 nan 8.370 nan 0.000 0.529 160 L N 0.739 121.877 121.223 -0.142 0.000 2.525 160 L HA 0.006 4.347 4.340 0.001 0.000 0.278 160 L C -0.713 176.123 176.870 -0.057 0.000 1.218 160 L CA 0.288 55.069 54.840 -0.099 0.000 0.878 160 L CB 0.184 42.176 42.059 -0.111 0.000 1.127 160 L HN -0.036 nan 8.230 nan 0.000 0.492 161 Y N 4.703 124.937 120.300 -0.111 0.000 2.326 161 Y HA 0.568 5.119 4.550 0.001 0.000 0.329 161 Y C -0.934 174.939 175.900 -0.044 0.000 0.973 161 Y CA -0.865 57.175 58.100 -0.101 0.000 1.162 161 Y CB 1.371 39.775 38.460 -0.092 0.000 1.147 161 Y HN 0.366 nan 8.280 nan 0.000 0.456 162 V N 5.945 125.677 119.914 -0.304 0.000 2.481 162 V HA 0.313 4.434 4.120 0.001 0.000 0.286 162 V C -0.716 175.227 176.094 -0.250 0.000 1.042 162 V CA -0.476 61.738 62.300 -0.143 0.000 0.928 162 V CB 1.529 33.334 31.823 -0.029 0.000 0.986 162 V HN 0.731 nan 8.190 nan 0.000 0.462 163 D N 3.959 124.335 120.400 -0.041 0.000 2.696 163 D HA 0.380 5.021 4.640 0.001 0.000 0.251 163 D C -0.146 176.168 176.300 0.024 0.000 1.188 163 D CA -0.372 53.637 54.000 0.014 0.000 0.876 163 D CB 1.953 42.850 40.800 0.161 0.000 1.334 163 D HN 0.402 nan 8.370 nan 0.000 0.540 164 L N 2.933 124.164 121.223 0.012 0.000 2.872 164 L HA 0.082 4.423 4.340 0.001 0.000 0.245 164 L C 1.961 178.869 176.870 0.063 0.000 1.211 164 L CA -0.079 54.773 54.840 0.021 0.000 1.013 164 L CB 0.175 42.225 42.059 -0.016 0.000 1.326 164 L HN 0.322 nan 8.230 nan 0.000 0.525 165 S N -1.529 114.229 115.700 0.097 0.000 2.402 165 S HA -0.181 4.290 4.470 0.001 0.000 0.229 165 S C 2.025 176.697 174.600 0.120 0.000 1.021 165 S CA 1.425 59.706 58.200 0.135 0.000 0.974 165 S CB -0.713 62.604 63.200 0.195 0.000 0.800 165 S HN 0.553 nan 8.310 nan 0.000 0.484 166 T N -1.572 113.044 114.554 0.103 0.000 3.155 166 T HA 0.177 4.528 4.350 0.001 0.000 0.264 166 T C 1.215 175.967 174.700 0.087 0.000 1.160 166 T CA 0.737 62.896 62.100 0.098 0.000 1.075 166 T CB 0.107 69.026 68.868 0.085 0.000 0.921 166 T HN 0.280 nan 8.240 nan 0.000 0.533 167 V N -0.529 119.433 119.914 0.080 0.000 3.380 167 V HA 0.437 4.558 4.120 0.001 0.000 0.277 167 V C 2.267 178.424 176.094 0.106 0.000 1.590 167 V CA 0.496 62.842 62.300 0.077 0.000 1.019 167 V CB 0.158 32.004 31.823 0.038 0.000 0.828 167 V HN 0.506 nan 8.190 nan 0.000 0.427 168 G N -0.157 108.709 108.800 0.110 0.000 2.462 168 G HA2 -0.225 3.735 3.960 0.001 0.000 0.220 168 G HA3 -0.225 3.735 3.960 0.001 0.000 0.220 168 G C 1.182 176.191 174.900 0.181 0.000 1.121 168 G CA 1.220 46.410 45.100 0.151 0.000 0.758 168 G HN 0.588 nan 8.290 nan 0.000 0.559 169 E N -0.029 120.254 120.200 0.138 0.000 2.106 169 E HA -0.027 4.324 4.350 0.001 0.000 0.192 169 E C 2.775 179.438 176.600 0.105 0.000 0.984 169 E CA 0.574 57.046 56.400 0.119 0.000 0.806 169 E CB -0.237 29.529 29.700 0.110 0.000 0.750 169 E HN 0.395 nan 8.360 nan 0.000 0.458 170 G N 0.510 109.378 108.800 0.114 0.000 2.402 170 G HA2 -0.302 3.659 3.960 0.001 0.000 0.216 170 G HA3 -0.302 3.659 3.960 0.001 0.000 0.216 170 G C 1.400 176.349 174.900 0.081 0.000 1.162 170 G CA 0.813 45.970 45.100 0.095 0.000 0.777 170 G HN 0.295 nan 8.290 nan 0.000 0.539 171 Y N 2.103 122.424 120.300 0.035 0.000 2.181 171 Y HA 0.012 4.563 4.550 0.002 0.000 0.288 171 Y C 2.838 178.771 175.900 0.054 0.000 1.146 171 Y CA 1.338 59.452 58.100 0.024 0.000 1.164 171 Y CB -0.456 38.005 38.460 0.002 0.000 0.982 171 Y HN 0.239 nan 8.280 nan 0.000 0.515 172 A N 0.668 123.408 122.820 -0.134 0.000 1.933 172 A HA -0.099 4.221 4.320 0.001 0.000 0.218 172 A C 2.438 179.916 177.584 -0.177 0.000 1.175 172 A CA 1.945 53.880 52.037 -0.170 0.000 0.628 172 A CB -1.487 17.519 19.000 0.010 0.000 0.814 172 A HN 0.639 nan 8.150 nan 0.000 0.444 173 A N -0.041 122.723 122.820 -0.092 0.000 1.873 173 A HA -0.159 4.162 4.320 0.001 0.000 0.215 173 A C 1.812 179.340 177.584 -0.093 0.000 1.186 173 A CA 1.746 53.746 52.037 -0.061 0.000 0.616 173 A CB -0.532 18.470 19.000 0.002 0.000 0.823 173 A HN 0.464 nan 8.150 nan 0.000 0.442 174 D N -1.421 118.912 120.400 -0.112 0.000 2.144 174 D HA -0.149 4.492 4.640 0.001 0.000 0.200 174 D C 1.704 177.917 176.300 -0.146 0.000 0.978 174 D CA 1.448 55.388 54.000 -0.100 0.000 0.833 174 D CB -0.537 40.219 40.800 -0.075 0.000 0.961 174 D HN 0.777 nan 8.370 nan 0.000 0.470 175 H N -0.189 118.598 119.070 -0.471 0.000 2.387 175 H HA -0.096 4.461 4.556 0.002 0.000 0.299 175 H C 2.090 177.235 175.328 -0.305 0.000 1.090 175 H CA 0.336 56.107 56.048 -0.462 0.000 1.332 175 H CB 0.166 29.497 29.762 -0.720 0.000 1.386 175 H HN -0.029 nan 8.280 nan 0.000 0.516 176 L N 0.717 121.801 121.223 -0.231 0.000 2.131 176 L HA -0.113 4.228 4.340 0.001 0.000 0.210 176 L C 2.648 179.339 176.870 -0.299 0.000 1.092 176 L CA 1.572 56.230 54.840 -0.302 0.000 0.759 176 L CB -0.858 41.042 42.059 -0.264 0.000 0.903 176 L HN 0.358 nan 8.230 nan 0.000 0.435 177 A N -0.626 122.065 122.820 -0.214 0.000 1.877 177 A HA -0.228 4.092 4.320 0.001 0.000 0.216 177 A C 2.417 179.893 177.584 -0.179 0.000 1.186 177 A CA 1.697 53.603 52.037 -0.218 0.000 0.620 177 A CB -0.448 18.549 19.000 -0.005 0.000 0.822 177 A HN 0.393 nan 8.150 nan 0.000 0.443 178 R N -1.143 119.305 120.500 -0.087 0.000 2.091 178 R HA -0.055 4.286 4.340 0.001 0.000 0.238 178 R C 1.156 177.400 176.300 -0.093 0.000 1.136 178 R CA 0.833 56.908 56.100 -0.041 0.000 0.959 178 R CB -0.819 29.507 30.300 0.043 0.000 0.856 178 R HN 0.494 nan 8.270 nan 0.000 0.437 182 Q N 1.235 121.010 119.800 -0.042 0.000 2.152 182 Q HA -0.152 4.189 4.340 0.001 0.000 0.206 182 Q C 1.264 177.245 176.000 -0.032 0.000 0.985 182 Q CA 1.281 57.064 55.803 -0.034 0.000 0.863 182 Q CB -0.072 28.639 28.738 -0.046 0.000 0.904 182 Q HN 0.264 nan 8.270 nan 0.000 0.422 183 E N -0.527 119.646 120.200 -0.046 0.000 2.476 183 E HA 0.120 4.471 4.350 0.001 0.000 0.191 183 E C 0.640 177.233 176.600 -0.012 0.000 1.064 183 E CA 0.526 56.905 56.400 -0.035 0.000 0.866 183 E CB 0.053 29.721 29.700 -0.053 0.000 0.952 183 E HN 0.490 nan 8.360 nan 0.000 0.492 184 G N 1.875 110.675 108.800 -0.001 0.000 2.225 184 G HA2 -0.283 3.678 3.960 0.001 0.000 0.264 184 G HA3 -0.283 3.678 3.960 0.001 0.000 0.264 184 G C 0.149 175.074 174.900 0.041 0.000 1.060 184 G CA 0.115 45.228 45.100 0.021 0.000 0.833 184 G HN 0.281 nan 8.290 nan 0.000 0.498 185 I N 1.407 122.006 120.570 0.049 0.000 2.354 185 I HA 0.282 4.453 4.170 0.001 0.000 0.286 185 I C 1.433 177.674 176.117 0.208 0.000 1.007 185 I CA -0.046 61.315 61.300 0.102 0.000 1.167 185 I CB 1.616 39.654 38.000 0.064 0.000 1.320 185 I HN 0.216 nan 8.210 nan 0.000 0.458 186 S N 5.241 121.060 115.700 0.200 0.000 2.503 186 S HA 0.214 4.685 4.470 0.001 0.000 0.217 186 S C 0.827 175.540 174.600 0.188 0.000 0.999 186 S CA -0.143 58.178 58.200 0.202 0.000 0.914 186 S CB 0.127 63.396 63.200 0.115 0.000 0.782 186 S HN 0.571 nan 8.310 nan 0.000 0.520 187 R N 1.030 121.677 120.500 0.244 0.000 2.360 187 R HA 0.623 4.964 4.340 0.001 0.000 0.318 187 R C -1.512 175.002 176.300 0.356 0.000 0.950 187 R CA -0.694 55.554 56.100 0.247 0.000 0.837 187 R CB 1.204 31.665 30.300 0.267 0.000 1.165 187 R HN 0.570 nan 8.270 nan 0.000 0.458 188 Y N -0.504 119.892 120.300 0.160 0.000 2.702 188 Y HA 0.472 5.023 4.550 0.001 0.000 0.336 188 Y C -2.007 173.352 175.900 -0.901 0.000 1.203 188 Y CA -1.451 56.469 58.100 -0.299 0.000 1.072 188 Y CB 1.473 39.827 38.460 -0.177 0.000 1.327 188 Y HN 0.339 nan 8.280 nan 0.000 0.456 189 L N 3.443 124.099 121.223 -0.945 0.000 2.415 189 L HA 0.684 5.025 4.340 0.001 0.000 0.268 189 L C -1.785 174.931 176.870 -0.257 0.000 0.984 189 L CA -0.819 53.529 54.840 -0.819 0.000 0.853 189 L CB 1.389 42.776 42.059 -1.120 0.000 1.215 189 L HN 0.771 nan 8.230 nan 0.000 0.419 190 V N 4.610 124.517 119.914 -0.012 0.000 2.495 190 V HA 0.720 4.841 4.120 0.001 0.000 0.298 190 V C -0.132 175.976 176.094 0.025 0.000 1.031 190 V CA -0.063 62.247 62.300 0.016 0.000 0.871 190 V CB 2.289 34.099 31.823 -0.022 0.000 0.988 190 V HN 0.911 nan 8.190 nan 0.000 0.432 191 S N 5.341 121.079 115.700 0.063 0.000 2.569 191 S HA 0.855 5.326 4.470 0.001 0.000 0.280 191 S C -1.564 173.125 174.600 0.149 0.000 1.111 191 S CA -0.602 57.646 58.200 0.081 0.000 0.887 191 S CB 2.202 65.439 63.200 0.060 0.000 1.095 191 S HN 0.682 nan 8.310 nan 0.000 0.476 192 V N 2.866 122.857 119.914 0.129 0.000 2.532 192 V HA 0.711 4.832 4.120 0.001 0.000 0.294 192 V C 1.124 177.299 176.094 0.135 0.000 1.036 192 V CA 0.324 62.723 62.300 0.165 0.000 0.876 192 V CB 0.437 32.327 31.823 0.110 0.000 1.012 192 V HN 1.754 nan 8.190 nan 0.000 0.432 193 G N 4.733 113.624 108.800 0.152 0.000 2.583 193 G HA2 -0.182 3.779 3.960 0.001 0.000 0.292 193 G HA3 -0.182 3.779 3.960 0.001 0.000 0.292 193 G C 0.950 175.914 174.900 0.106 0.000 1.203 193 G CA 0.473 45.649 45.100 0.127 0.000 0.987 193 G HN 1.670 nan 8.290 nan 0.000 0.554 194 G N 0.606 109.467 108.800 0.102 0.000 3.181 194 G HA2 0.629 4.590 3.960 0.001 0.000 0.219 194 G HA3 0.629 4.590 3.960 0.001 0.000 0.219 194 G C 0.418 175.373 174.900 0.092 0.000 1.182 194 G CA 1.408 46.565 45.100 0.095 0.000 0.791 194 G HN 1.787 nan 8.290 nan 0.000 0.537 195 A N 0.100 122.973 122.820 0.087 0.000 2.330 195 A HA 0.862 5.182 4.320 0.001 0.000 0.327 195 A C -1.093 176.527 177.584 0.060 0.000 1.155 195 A CA -0.388 51.694 52.037 0.077 0.000 0.803 195 A CB 1.471 20.519 19.000 0.080 0.000 1.208 195 A HN 0.186 nan 8.150 nan 0.000 0.477 196 L N 1.657 122.908 121.223 0.046 0.000 2.415 196 L HA 0.577 4.918 4.340 0.001 0.000 0.256 196 L C -0.513 176.373 176.870 0.026 0.000 1.010 196 L CA -0.536 54.322 54.840 0.030 0.000 0.826 196 L CB 2.153 44.222 42.059 0.015 0.000 1.405 196 L HN 0.632 nan 8.230 nan 0.000 0.410 197 N N 0.310 119.028 118.700 0.030 0.000 2.352 197 N HA 0.505 5.246 4.740 0.001 0.000 0.291 197 N C -1.532 173.974 175.510 -0.007 0.000 1.040 197 N CA -0.351 52.727 53.050 0.046 0.000 0.864 197 N CB 2.484 41.038 38.487 0.112 0.000 1.440 197 N HN 0.594 nan 8.380 nan 0.000 0.483 198 S N 1.794 117.465 115.700 -0.048 0.000 2.501 198 S HA 0.682 5.153 4.470 0.001 0.000 0.301 198 S C -0.610 173.900 174.600 -0.151 0.000 1.096 198 S CA -0.683 57.441 58.200 -0.126 0.000 1.063 198 S CB 1.253 64.475 63.200 0.037 0.000 1.042 198 S HN 0.631 nan 8.310 nan 0.000 0.494 199 R N 2.731 123.071 120.500 -0.267 0.000 2.508 199 R HA 0.543 4.884 4.340 0.001 0.000 0.283 199 R C -0.097 176.227 176.300 0.040 0.000 1.120 199 R CA 0.467 56.431 56.100 -0.227 0.000 0.958 199 R CB 0.773 30.690 30.300 -0.639 0.000 1.215 199 R HN 1.331 nan 8.270 nan 0.000 0.427 203 G N 0.077 108.683 108.800 -0.322 0.000 2.491 203 G HA2 -0.169 3.792 3.960 0.001 0.000 0.218 203 G HA3 -0.169 3.792 3.960 0.001 0.000 0.218 203 G C 0.053 174.871 174.900 -0.136 0.000 1.180 203 G CA 1.261 46.277 45.100 -0.140 0.000 0.774 203 G HN 0.634 nan 8.290 nan 0.000 0.562 204 E N -0.671 119.435 120.200 -0.157 0.000 2.283 204 E HA 0.496 4.847 4.350 0.001 0.000 0.267 204 E C 0.767 177.264 176.600 -0.171 0.000 1.045 204 E CA -0.088 56.236 56.400 -0.126 0.000 0.884 204 E CB 1.040 30.679 29.700 -0.103 0.000 1.106 204 E HN 0.075 nan 8.360 nan 0.000 0.408 205 G N 1.832 110.553 108.800 -0.132 0.000 3.180 205 G HA2 0.138 4.099 3.960 0.001 0.000 0.246 205 G HA3 0.138 4.099 3.960 0.001 0.000 0.246 205 G C -0.451 174.354 174.900 -0.157 0.000 0.939 205 G CA 0.165 45.179 45.100 -0.142 0.000 1.920 205 G HN 0.179 nan 8.290 nan 0.000 0.612 206 L N -0.105 120.988 121.223 -0.217 0.000 2.342 206 L HA 0.407 4.748 4.340 0.001 0.000 0.271 206 L C -2.235 174.469 176.870 -0.276 0.000 1.008 206 L CA -2.506 52.218 54.840 -0.194 0.000 0.818 206 L CB 2.464 44.433 42.059 -0.151 0.000 1.296 206 L HN -0.069 nan 8.230 nan 0.000 0.427 207 P HA -0.080 nan 4.420 nan 0.000 0.266 207 P C -1.106 176.111 177.300 -0.137 0.000 1.195 207 P CA -0.072 62.945 63.100 -0.139 0.000 0.768 207 P CB 0.248 31.931 31.700 -0.029 0.000 0.838 208 W N 2.552 123.839 121.300 -0.022 0.000 2.257 208 W HA 0.102 4.762 4.660 0.000 0.000 0.337 208 W C 1.336 177.847 176.519 -0.013 0.000 1.321 208 W CA -0.073 57.261 57.345 -0.017 0.000 1.267 208 W CB 0.014 29.461 29.460 -0.022 0.000 1.187 208 W HN 0.268 nan 8.180 nan 0.000 0.565 209 R N 2.557 123.184 120.500 0.212 0.000 2.298 209 R HA 0.414 4.755 4.340 0.001 0.000 0.310 209 R C -1.356 175.013 176.300 0.114 0.000 1.068 209 R CA -0.245 55.926 56.100 0.118 0.000 0.957 209 R CB 0.414 30.761 30.300 0.078 0.000 1.003 209 R HN 0.399 nan 8.270 nan 0.000 0.454 210 V N 4.298 124.256 119.914 0.074 0.000 2.482 210 V HA 0.588 4.709 4.120 0.001 0.000 0.295 210 V C -0.436 175.674 176.094 0.026 0.000 1.026 210 V CA -0.695 61.633 62.300 0.046 0.000 0.856 210 V CB 1.454 33.294 31.823 0.029 0.000 1.001 210 V HN 0.976 nan 8.190 nan 0.000 0.424 211 A N 5.727 128.558 122.820 0.019 0.000 2.330 211 A HA 0.966 5.287 4.320 0.001 0.000 0.329 211 A C -0.438 177.140 177.584 -0.011 0.000 1.135 211 A CA -0.728 51.312 52.037 0.006 0.000 0.817 211 A CB 1.334 20.338 19.000 0.007 0.000 1.269 211 A HN 1.011 nan 8.150 nan 0.000 0.469 212 I N -0.557 119.985 120.570 -0.046 0.000 2.405 212 I HA 0.391 4.562 4.170 0.001 0.000 0.280 212 I C -0.223 175.859 176.117 -0.058 0.000 1.027 212 I CA -0.470 60.772 61.300 -0.096 0.000 1.161 212 I CB 0.873 38.686 38.000 -0.311 0.000 1.300 212 I HN 0.636 nan 8.210 nan 0.000 0.463 213 Q N 3.964 123.764 119.800 -0.001 0.000 2.432 213 Q HA 0.190 4.531 4.340 0.001 0.000 0.264 213 Q C 1.145 177.191 176.000 0.077 0.000 1.035 213 Q CA 0.559 56.379 55.803 0.028 0.000 0.908 213 Q CB 1.313 30.068 28.738 0.029 0.000 1.280 213 Q HN 0.836 nan 8.270 nan 0.000 0.455 214 K N 1.692 122.138 120.400 0.077 0.000 2.015 214 K HA 0.132 4.452 4.320 0.001 0.000 0.215 214 K C -1.165 175.546 176.600 0.185 0.000 1.027 214 K CA 0.824 57.188 56.287 0.129 0.000 0.960 214 K CB -2.145 30.378 32.500 0.039 0.000 0.798 214 K HN 0.746 nan 8.250 nan 0.000 0.447 215 P HA 0.257 nan 4.420 nan 0.000 0.258 215 P C 0.464 177.975 177.300 0.353 0.000 1.128 215 P CA 1.854 65.017 63.100 0.105 0.000 0.760 215 P CB -1.155 30.540 31.700 -0.008 0.000 0.715 216 T N -0.633 114.272 114.554 0.585 0.000 3.262 216 T HA 0.507 4.858 4.350 0.001 0.000 0.300 216 T C 0.809 175.722 174.700 0.354 0.000 0.959 216 T CA 1.429 63.818 62.100 0.483 0.000 0.936 216 T CB -0.034 69.013 68.868 0.298 0.000 1.169 216 T HN 0.635 nan 8.240 nan 0.000 0.532 217 D N 0.742 121.417 120.400 0.458 0.000 2.357 217 D HA 0.792 5.433 4.640 0.001 0.000 0.284 217 D C 0.768 177.193 176.300 0.209 0.000 1.184 217 D CA 1.510 55.703 54.000 0.320 0.000 0.973 217 D CB -0.229 40.899 40.800 0.546 0.000 0.945 217 D HN 0.994 nan 8.370 nan 0.000 0.279 224 A N 1.617 124.433 122.820 -0.007 0.000 2.288 224 A HA 0.914 5.235 4.320 0.001 0.000 0.328 224 A C -0.650 176.940 177.584 0.010 0.000 1.123 224 A CA -0.444 51.600 52.037 0.012 0.000 0.861 224 A CB 1.736 20.756 19.000 0.033 0.000 1.272 224 A HN 0.310 nan 8.150 nan 0.000 0.490 225 V N 0.474 120.408 119.914 0.033 0.000 2.628 225 V HA 0.643 4.764 4.120 0.001 0.000 0.306 225 V C -0.275 175.847 176.094 0.047 0.000 1.045 225 V CA -0.383 61.936 62.300 0.032 0.000 0.905 225 V CB 1.419 33.258 31.823 0.026 0.000 0.997 225 V HN 1.128 nan 8.190 nan 0.000 0.436 226 V N -0.078 119.855 119.914 0.030 0.000 2.876 226 V HA 0.732 4.853 4.120 0.001 0.000 0.312 226 V C -1.130 174.974 176.094 0.015 0.000 1.085 226 V CA -0.707 61.601 62.300 0.014 0.000 0.945 226 V CB 2.217 33.995 31.823 -0.075 0.000 1.017 226 V HN 0.778 nan 8.190 nan 0.000 0.428 227 D N 3.151 123.577 120.400 0.044 0.000 2.454 227 D HA 0.422 5.062 4.640 0.001 0.000 0.225 227 D C 0.429 176.790 176.300 0.102 0.000 1.081 227 D CA -0.537 53.503 54.000 0.067 0.000 0.864 227 D CB 1.216 42.051 40.800 0.060 0.000 1.040 227 D HN 0.792 nan 8.370 nan 0.000 0.517 228 I N 0.629 121.221 120.570 0.037 0.000 3.805 228 I HA 0.346 4.517 4.170 0.001 0.000 0.337 228 I C 0.416 176.618 176.117 0.142 0.000 1.539 228 I CA -0.862 60.426 61.300 -0.019 0.000 1.176 228 I CB -0.368 37.521 38.000 -0.184 0.000 1.248 228 I HN 0.003 nan 8.210 nan 0.000 0.437 229 N N 2.911 121.719 118.700 0.179 0.000 2.359 229 N HA 0.026 4.767 4.740 0.001 0.000 0.261 229 N C 1.391 177.064 175.510 0.273 0.000 1.267 229 N CA 1.735 54.895 53.050 0.182 0.000 0.864 229 N CB 0.617 39.187 38.487 0.138 0.000 1.063 229 N HN 0.686 nan 8.380 nan 0.000 0.474 230 G N 1.508 110.392 108.800 0.139 0.000 2.153 230 G HA2 -0.260 3.701 3.960 0.001 0.000 0.252 230 G HA3 -0.260 3.701 3.960 0.001 0.000 0.252 230 G C -0.201 174.643 174.900 -0.093 0.000 0.994 230 G CA 0.935 46.061 45.100 0.044 0.000 0.698 230 G HN 0.844 nan 8.290 nan 0.000 0.521 231 H N -1.289 117.797 119.070 0.026 0.000 2.931 231 H HA 0.715 5.272 4.556 0.001 0.000 0.331 231 H C 0.605 175.908 175.328 -0.042 0.000 1.273 231 H CA 0.148 56.194 56.048 -0.004 0.000 1.171 231 H CB 1.332 31.062 29.762 -0.054 0.000 1.898 231 H HN 0.559 nan 8.280 nan 0.000 0.562 232 G N -0.315 108.539 108.800 0.089 0.000 2.569 232 G HA2 0.633 4.594 3.960 0.001 0.000 0.300 232 G HA3 0.633 4.594 3.960 0.001 0.000 0.300 232 G C -1.465 173.427 174.900 -0.014 0.000 1.269 232 G CA -0.593 44.527 45.100 0.033 0.000 0.959 232 G HN 0.590 nan 8.290 nan 0.000 0.478 233 I N -0.373 120.198 120.570 0.001 0.000 2.827 233 I HA 0.715 4.886 4.170 0.001 0.000 0.298 233 I C -1.123 175.028 176.117 0.057 0.000 1.235 233 I CA -0.709 60.592 61.300 0.002 0.000 1.021 233 I CB 2.359 40.330 38.000 -0.049 0.000 1.259 233 I HN 0.667 nan 8.210 nan 0.000 0.427 234 S N 3.333 119.088 115.700 0.093 0.000 2.533 234 S HA 0.687 5.157 4.470 0.001 0.000 0.271 234 S C -1.199 173.486 174.600 0.142 0.000 1.143 234 S CA -0.271 57.998 58.200 0.115 0.000 0.891 234 S CB 2.074 65.350 63.200 0.126 0.000 1.105 234 S HN 0.652 nan 8.310 nan 0.000 0.468 235 T N 2.491 117.133 114.554 0.147 0.000 2.887 235 T HA 0.727 5.077 4.350 0.001 0.000 0.288 235 T C -1.003 173.812 174.700 0.191 0.000 1.021 235 T CA -0.526 61.679 62.100 0.175 0.000 1.000 235 T CB 1.667 70.643 68.868 0.179 0.000 1.034 235 T HN 0.499 nan 8.240 nan 0.000 0.467 236 S N 0.503 116.312 115.700 0.183 0.000 2.547 236 S HA 0.843 5.314 4.470 0.001 0.000 0.281 236 S C -0.322 174.314 174.600 0.061 0.000 1.118 236 S CA -0.459 57.834 58.200 0.155 0.000 0.947 236 S CB 1.249 64.525 63.200 0.125 0.000 1.053 236 S HN 1.039 nan 8.310 nan 0.000 0.482 237 G N 0.555 109.309 108.800 -0.076 0.000 2.866 237 G HA2 0.582 4.543 3.960 0.001 0.000 0.289 237 G HA3 0.582 4.543 3.960 0.001 0.000 0.289 237 G C -0.921 173.631 174.900 -0.579 0.000 1.396 237 G CA -0.435 44.301 45.100 -0.607 0.000 0.848 237 G HN 0.690 nan 8.290 nan 0.000 0.515 238 S N -0.500 114.798 115.700 -0.669 0.000 2.668 238 S HA 0.375 4.846 4.470 0.001 0.000 0.244 238 S C -0.606 173.802 174.600 -0.319 0.000 1.140 238 S CA -0.644 57.348 58.200 -0.347 0.000 1.134 238 S CB -0.787 62.289 63.200 -0.207 0.000 0.954 238 S HN 0.367 nan 8.310 nan 0.000 0.490 239 Y N 2.553 122.854 120.300 0.001 0.000 2.903 239 Y HA 0.172 4.723 4.550 0.002 0.000 0.338 239 Y C 1.179 177.051 175.900 -0.046 0.000 1.265 239 Y CA 0.604 58.705 58.100 0.001 0.000 1.532 239 Y CB 0.157 38.627 38.460 0.016 0.000 1.293 239 Y HN 0.445 nan 8.280 nan 0.000 0.609 240 R N 2.195 122.744 120.500 0.082 0.000 1.973 240 R HA -0.170 4.170 4.340 0.001 0.000 0.378 240 R C -1.353 174.913 176.300 -0.058 0.000 1.052 240 R CA -0.252 55.839 56.100 -0.015 0.000 0.609 240 R CB -1.288 28.953 30.300 -0.097 0.000 2.153 240 R HN 0.995 nan 8.270 nan 0.000 0.471 250 L N 3.102 124.290 121.223 -0.059 0.000 2.313 250 L HA 0.379 4.720 4.340 0.001 0.000 0.282 250 L C 0.083 176.886 176.870 -0.111 0.000 1.092 250 L CA 0.451 55.258 54.840 -0.056 0.000 0.831 250 L CB 1.276 43.346 42.059 0.018 0.000 1.159 250 L HN 0.240 nan 8.230 nan 0.000 0.442 251 S N 3.466 119.089 115.700 -0.128 0.000 2.576 251 S HA 0.140 4.611 4.470 0.001 0.000 0.276 251 S C 0.793 175.313 174.600 -0.132 0.000 1.339 251 S CA -0.023 58.083 58.200 -0.156 0.000 1.039 251 S CB 0.255 63.349 63.200 -0.178 0.000 0.902 251 S HN 0.804 nan 8.310 nan 0.000 0.516 252 H N 1.794 120.634 119.070 -0.383 0.000 2.542 252 H HA 0.276 4.833 4.556 0.001 0.000 0.283 252 H C -0.445 174.797 175.328 -0.144 0.000 1.059 252 H CA -0.323 55.424 56.048 -0.501 0.000 1.162 252 H CB 0.649 30.053 29.762 -0.597 0.000 1.539 252 H HN 0.219 nan 8.280 nan 0.000 0.543 253 V N 3.060 122.953 119.914 -0.035 0.000 2.385 253 V HA 0.033 4.154 4.120 0.001 0.000 0.269 253 V C 0.272 176.329 176.094 -0.062 0.000 1.043 253 V CA -0.245 62.042 62.300 -0.023 0.000 0.906 253 V CB 1.617 33.414 31.823 -0.044 0.000 0.995 253 V HN 0.291 nan 8.190 nan 0.000 0.467 254 I N 4.857 125.407 120.570 -0.034 0.000 2.331 254 I HA 0.303 4.474 4.170 0.001 0.000 0.292 254 I C 0.102 176.206 176.117 -0.022 0.000 0.998 254 I CA -0.115 61.136 61.300 -0.081 0.000 1.267 254 I CB 1.457 39.413 38.000 -0.072 0.000 1.386 254 I HN 0.631 nan 8.210 nan 0.000 0.476 255 D N 10.551 130.933 120.400 -0.030 0.000 2.344 255 D HA 0.125 4.766 4.640 0.001 0.000 0.253 255 D C -1.580 174.738 176.300 0.031 0.000 1.255 255 D CA -1.657 52.349 54.000 0.011 0.000 0.894 255 D CB 1.462 42.266 40.800 0.008 0.000 1.067 255 D HN 0.375 nan 8.370 nan 0.000 0.492 256 P HA -0.169 nan 4.420 nan 0.000 0.223 256 P C 0.892 178.223 177.300 0.052 0.000 1.144 256 P CA 0.904 64.035 63.100 0.052 0.000 0.783 256 P CB 0.574 32.306 31.700 0.053 0.000 0.771 257 Q N -1.057 118.771 119.800 0.045 0.000 2.302 257 Q HA 0.049 4.390 4.340 0.001 0.000 0.202 257 Q C 1.815 177.841 176.000 0.044 0.000 0.936 257 Q CA 1.272 57.100 55.803 0.042 0.000 0.886 257 Q CB -0.502 28.258 28.738 0.036 0.000 0.986 257 Q HN 0.270 nan 8.270 nan 0.000 0.487 258 T N -1.491 113.090 114.554 0.046 0.000 3.023 258 T HA 0.210 4.560 4.350 0.001 0.000 0.249 258 T C 1.114 175.863 174.700 0.080 0.000 1.050 258 T CA 0.804 62.935 62.100 0.052 0.000 1.088 258 T CB 0.523 69.415 68.868 0.041 0.000 0.946 258 T HN 0.435 nan 8.240 nan 0.000 0.480 259 G N 2.767 111.622 108.800 0.091 0.000 2.176 259 G HA2 -0.258 3.703 3.960 0.001 0.000 0.253 259 G HA3 -0.258 3.703 3.960 0.001 0.000 0.253 259 G C 0.197 175.249 174.900 0.252 0.000 0.979 259 G CA 0.318 45.514 45.100 0.159 0.000 0.641 259 G HN 0.737 nan 8.290 nan 0.000 0.530 260 R N -0.753 119.811 120.500 0.107 0.000 2.939 260 R HA 0.746 5.087 4.340 0.001 0.000 0.254 260 R C -3.165 172.988 176.300 -0.246 0.000 1.123 260 R CA -2.248 53.835 56.100 -0.029 0.000 1.020 260 R CB 0.794 31.159 30.300 0.109 0.000 1.206 260 R HN 0.038 nan 8.270 nan 0.000 0.491 261 P HA 0.012 nan 4.420 nan 0.000 0.267 261 P C -0.067 177.114 177.300 -0.198 0.000 1.200 261 P CA -0.148 62.765 63.100 -0.312 0.000 0.772 261 P CB 0.328 31.838 31.700 -0.317 0.000 0.855 262 I N -0.655 119.794 120.570 -0.202 0.000 2.993 262 I HA 0.064 4.235 4.170 0.001 0.000 0.286 262 I C 0.514 176.452 176.117 -0.298 0.000 1.215 262 I CA 0.329 61.475 61.300 -0.256 0.000 1.393 262 I CB 0.398 38.161 38.000 -0.396 0.000 1.371 262 I HN 0.432 nan 8.210 nan 0.000 0.602 263 E N 1.097 121.127 120.200 -0.284 0.000 2.485 263 E HA 0.040 4.391 4.350 0.001 0.000 0.213 263 E C -0.030 176.457 176.600 -0.188 0.000 0.923 263 E CA -0.198 56.085 56.400 -0.195 0.000 1.054 263 E CB 0.228 29.876 29.700 -0.087 0.000 1.077 263 E HN 0.866 nan 8.360 nan 0.000 0.509 264 H N 0.227 119.259 119.070 -0.064 0.000 2.465 264 H HA 0.191 4.748 4.556 0.001 0.000 0.367 264 H C 0.516 175.791 175.328 -0.089 0.000 1.737 264 H CA -0.052 55.951 56.048 -0.074 0.000 1.447 264 H CB 0.236 29.951 29.762 -0.077 0.000 1.620 264 H HN -0.206 nan 8.280 nan 0.000 0.587 265 N N -0.370 118.430 118.700 0.166 0.000 2.234 265 N HA 0.091 4.832 4.740 0.001 0.000 0.227 265 N C -0.576 174.958 175.510 0.040 0.000 1.151 265 N CA -0.333 52.739 53.050 0.036 0.000 0.865 265 N CB 0.424 38.882 38.487 -0.048 0.000 1.066 265 N HN 0.397 nan 8.380 nan 0.000 0.515 266 L N 1.993 123.349 121.223 0.222 0.000 2.410 266 L HA 0.099 4.440 4.340 0.001 0.000 0.273 266 L C 1.044 177.924 176.870 0.017 0.000 1.152 266 L CA 0.277 55.127 54.840 0.017 0.000 0.855 266 L CB 0.995 42.968 42.059 -0.143 0.000 1.129 266 L HN 0.018 nan 8.230 nan 0.000 0.463 267 V N 0.723 120.588 119.914 -0.081 0.000 3.548 267 V HA 0.485 4.606 4.120 0.001 0.000 0.279 267 V C 0.426 176.417 176.094 -0.172 0.000 1.446 267 V CA 0.463 62.679 62.300 -0.140 0.000 1.023 267 V CB 0.030 31.744 31.823 -0.182 0.000 0.820 267 V HN 0.768 nan 8.190 nan 0.000 0.438 268 S N -0.283 115.377 115.700 -0.068 0.000 2.562 268 S HA 0.736 5.207 4.470 0.001 0.000 0.274 268 S C -1.420 173.225 174.600 0.076 0.000 1.160 268 S CA -0.274 57.925 58.200 -0.002 0.000 0.933 268 S CB 2.047 65.314 63.200 0.111 0.000 1.100 268 S HN 0.313 nan 8.310 nan 0.000 0.468 269 V N 3.983 123.958 119.914 0.102 0.000 2.531 269 V HA 0.598 4.718 4.120 0.001 0.000 0.301 269 V C -0.294 175.914 176.094 0.189 0.000 1.034 269 V CA -0.517 61.865 62.300 0.138 0.000 0.865 269 V CB 2.013 33.901 31.823 0.108 0.000 0.995 269 V HN 0.898 nan 8.190 nan 0.000 0.424 270 T N 4.351 119.047 114.554 0.237 0.000 2.792 270 T HA 0.638 4.989 4.350 0.001 0.000 0.280 270 T C -0.518 174.368 174.700 0.310 0.000 0.990 270 T CA -0.377 61.873 62.100 0.250 0.000 0.960 270 T CB 1.637 70.640 68.868 0.224 0.000 0.939 270 T HN 0.342 nan 8.240 nan 0.000 0.439 271 V N 4.904 124.973 119.914 0.258 0.000 2.540 271 V HA 0.533 4.653 4.120 0.001 0.000 0.302 271 V C -0.335 175.840 176.094 0.136 0.000 1.035 271 V CA -0.828 61.614 62.300 0.238 0.000 0.873 271 V CB 1.748 33.708 31.823 0.229 0.000 0.992 271 V HN 0.800 nan 8.190 nan 0.000 0.428 272 I N 4.065 124.654 120.570 0.030 0.000 2.377 272 I HA 0.830 5.001 4.170 0.001 0.000 0.293 272 I C 0.245 176.315 176.117 -0.078 0.000 0.987 272 I CA -0.195 60.979 61.300 -0.210 0.000 1.185 272 I CB 1.775 39.304 38.000 -0.785 0.000 1.341 272 I HN 0.759 nan 8.210 nan 0.000 0.455 273 A N 7.066 129.892 122.820 0.010 0.000 2.583 273 A HA 0.707 5.028 4.320 0.001 0.000 0.289 273 A C -2.484 175.205 177.584 0.174 0.000 1.151 273 A CA -1.172 50.949 52.037 0.139 0.000 0.695 273 A CB 1.143 20.265 19.000 0.204 0.000 1.290 273 A HN 0.449 nan 8.150 nan 0.000 0.419 274 P HA -0.007 nan 4.420 nan 0.000 0.220 274 P C 0.539 177.866 177.300 0.045 0.000 1.148 274 P CA 2.105 65.246 63.100 0.069 0.000 0.803 274 P CB 0.072 31.808 31.700 0.060 0.000 0.782 275 T N -5.857 108.747 114.554 0.084 0.000 2.906 275 T HA 0.689 5.040 4.350 0.001 0.000 0.295 275 T C 0.929 175.680 174.700 0.085 0.000 1.061 275 T CA -0.444 61.698 62.100 0.070 0.000 1.000 275 T CB 1.943 70.850 68.868 0.065 0.000 1.103 275 T HN -0.108 nan 8.240 nan 0.000 0.486 276 A N 1.236 124.096 122.820 0.067 0.000 1.969 276 A HA 0.091 4.412 4.320 0.001 0.000 0.218 276 A C 2.029 179.666 177.584 0.089 0.000 1.169 276 A CA 1.270 53.351 52.037 0.073 0.000 0.635 276 A CB -0.868 18.163 19.000 0.052 0.000 0.810 276 A HN 0.836 nan 8.150 nan 0.000 0.445 277 L N 0.319 121.593 121.223 0.086 0.000 1.994 277 L HA -0.161 4.179 4.340 0.001 0.000 0.208 277 L C 2.155 179.068 176.870 0.072 0.000 1.071 277 L CA 2.523 57.417 54.840 0.091 0.000 0.745 277 L CB -0.884 41.237 42.059 0.102 0.000 0.892 277 L HN 0.532 nan 8.230 nan 0.000 0.431 278 E N -0.285 119.968 120.200 0.088 0.000 2.038 278 E HA -0.256 4.094 4.350 0.001 0.000 0.195 278 E C 2.174 178.907 176.600 0.222 0.000 1.000 278 E CA 1.341 57.805 56.400 0.107 0.000 0.803 278 E CB -0.442 29.385 29.700 0.212 0.000 0.750 278 E HN 0.657 nan 8.360 nan 0.000 0.448 279 A N 1.612 124.579 122.820 0.244 0.000 1.873 279 A HA -0.281 4.039 4.320 0.001 0.000 0.218 279 A C 1.985 179.702 177.584 0.222 0.000 1.193 279 A CA 2.093 54.287 52.037 0.262 0.000 0.629 279 A CB -0.655 18.444 19.000 0.165 0.000 0.826 279 A HN 0.193 nan 8.150 nan 0.000 0.447 280 D N -0.642 119.848 120.400 0.150 0.000 2.218 280 D HA 0.031 4.671 4.640 0.001 0.000 0.204 280 D C 1.993 178.354 176.300 0.102 0.000 0.976 280 D CA 1.266 55.342 54.000 0.127 0.000 0.853 280 D CB -0.159 40.706 40.800 0.108 0.000 0.939 280 D HN 0.361 nan 8.370 nan 0.000 0.481 281 A N -0.579 122.271 122.820 0.049 0.000 1.872 281 A HA -0.073 4.247 4.320 0.001 0.000 0.214 281 A C 2.163 179.727 177.584 -0.032 0.000 1.187 281 A CA 1.021 53.021 52.037 -0.062 0.000 0.614 281 A CB -1.171 17.695 19.000 -0.223 0.000 0.826 281 A HN 0.385 nan 8.150 nan 0.000 0.442 282 W N 1.138 122.481 121.300 0.071 0.000 2.378 282 W HA -0.145 4.515 4.660 0.001 0.000 0.313 282 W C 2.281 178.844 176.519 0.073 0.000 1.197 282 W CA 0.995 58.383 57.345 0.072 0.000 1.304 282 W CB -0.338 29.171 29.460 0.082 0.000 1.148 282 W HN 0.619 nan 8.180 nan 0.000 0.494 283 D N -0.803 119.798 120.400 0.336 0.000 2.172 283 D HA -0.220 4.421 4.640 0.001 0.000 0.196 283 D C 1.623 178.026 176.300 0.171 0.000 0.999 283 D CA 2.382 56.519 54.000 0.228 0.000 0.856 283 D CB -1.405 39.514 40.800 0.198 0.000 0.934 283 D HN 0.049 nan 8.370 nan 0.000 0.453 284 T N -0.720 113.925 114.554 0.152 0.000 2.857 284 T HA 0.074 4.424 4.350 0.001 0.000 0.266 284 T C 1.913 176.679 174.700 0.111 0.000 1.048 284 T CA 1.411 63.579 62.100 0.114 0.000 1.139 284 T CB -0.612 68.313 68.868 0.095 0.000 0.874 284 T HN 0.462 nan 8.240 nan 0.000 0.455 285 G N 1.637 110.516 108.800 0.132 0.000 2.404 285 G HA2 0.005 3.966 3.960 0.001 0.000 0.215 285 G HA3 0.005 3.966 3.960 0.001 0.000 0.215 285 G C 0.658 175.638 174.900 0.133 0.000 1.174 285 G CA 0.289 45.468 45.100 0.131 0.000 0.780 285 G HN 0.268 nan 8.290 nan 0.000 0.537 289 L N 1.278 122.527 121.223 0.042 0.000 2.083 289 L HA 0.369 4.710 4.340 0.001 0.000 0.209 289 L C 1.245 178.016 176.870 -0.165 0.000 1.083 289 L CA 1.999 56.827 54.840 -0.021 0.000 0.752 289 L CB -0.439 41.606 42.059 -0.024 0.000 0.899 289 L HN 0.707 nan 8.230 nan 0.000 0.433 290 G N -1.968 106.539 108.800 -0.489 0.000 2.612 290 G HA2 -0.152 3.808 3.960 0.001 0.000 0.686 290 G HA3 -0.152 3.808 3.960 0.001 0.000 0.686 290 G C -2.361 172.252 174.900 -0.478 0.000 1.274 290 G CA -0.525 44.021 45.100 -0.923 0.000 0.849 290 G HN -0.085 nan 8.290 nan 0.000 0.595 291 P HA -0.130 nan 4.420 nan 0.000 0.213 291 P C 1.632 178.729 177.300 -0.339 0.000 1.176 291 P CA 2.028 64.916 63.100 -0.353 0.000 0.919 291 P CB 0.071 31.594 31.700 -0.295 0.000 0.791 292 E N 0.016 120.059 120.200 -0.262 0.000 2.023 292 E HA -0.245 4.106 4.350 0.001 0.000 0.196 292 E C 1.874 178.365 176.600 -0.182 0.000 1.003 292 E CA 1.545 57.815 56.400 -0.216 0.000 0.809 292 E CB -0.269 29.343 29.700 -0.148 0.000 0.755 292 E HN 0.109 nan 8.360 nan 0.000 0.449 293 K N -0.053 120.262 120.400 -0.143 0.000 2.147 293 K HA -0.109 4.212 4.320 0.001 0.000 0.205 293 K C 2.108 178.646 176.600 -0.103 0.000 1.049 293 K CA 0.882 57.110 56.287 -0.097 0.000 0.936 293 K CB -0.092 32.370 32.500 -0.062 0.000 0.722 293 K HN 0.159 nan 8.250 nan 0.000 0.446 294 A N 1.927 124.658 122.820 -0.149 0.000 1.898 294 A HA -0.175 4.145 4.320 0.001 0.000 0.216 294 A C 1.865 179.357 177.584 -0.153 0.000 1.181 294 A CA 1.431 53.391 52.037 -0.128 0.000 0.620 294 A CB -0.247 18.656 19.000 -0.161 0.000 0.819 294 A HN 0.169 nan 8.150 nan 0.000 0.442 295 K N -0.121 120.120 120.400 -0.265 0.000 2.209 295 K HA -0.135 4.185 4.320 0.001 0.000 0.204 295 K C 1.845 178.358 176.600 -0.144 0.000 1.048 295 K CA 1.479 57.578 56.287 -0.313 0.000 0.940 295 K CB -0.124 32.029 32.500 -0.577 0.000 0.729 295 K HN 0.649 nan 8.250 nan 0.000 0.451 296 E N 0.230 120.361 120.200 -0.116 0.000 2.072 296 E HA -0.150 4.201 4.350 0.001 0.000 0.191 296 E C 1.991 178.570 176.600 -0.035 0.000 0.985 296 E CA 1.114 57.478 56.400 -0.060 0.000 0.801 296 E CB 0.030 29.701 29.700 -0.049 0.000 0.750 296 E HN 0.024 nan 8.360 nan 0.000 0.452 297 V N 0.927 120.819 119.914 -0.037 0.000 2.307 297 V HA -0.218 3.902 4.120 0.001 0.000 0.245 297 V C 2.342 178.385 176.094 -0.085 0.000 1.045 297 V CA 1.216 63.500 62.300 -0.027 0.000 1.024 297 V CB -0.296 31.538 31.823 0.018 0.000 0.651 297 V HN 0.128 nan 8.190 nan 0.000 0.449 298 V N 0.218 120.086 119.914 -0.077 0.000 2.287 298 V HA -0.325 3.795 4.120 0.001 0.000 0.248 298 V C 2.607 178.693 176.094 -0.014 0.000 1.053 298 V CA 2.594 64.859 62.300 -0.057 0.000 1.027 298 V CB -0.772 31.102 31.823 0.086 0.000 0.646 298 V HN 0.537 nan 8.190 nan 0.000 0.447 299 R N 0.596 121.112 120.500 0.027 0.000 2.082 299 R HA -0.212 4.129 4.340 0.001 0.000 0.234 299 R C 2.460 178.765 176.300 0.009 0.000 1.136 299 R CA 2.374 58.499 56.100 0.041 0.000 0.935 299 R CB -0.656 29.668 30.300 0.039 0.000 0.842 299 R HN 0.450 nan 8.270 nan 0.000 0.430 300 R N -0.003 120.495 120.500 -0.003 0.000 2.091 300 R HA -0.115 4.226 4.340 0.001 0.000 0.238 300 R C 1.129 177.425 176.300 -0.007 0.000 1.136 300 R CA 1.921 58.022 56.100 0.002 0.000 0.959 300 R CB -0.065 30.242 30.300 0.011 0.000 0.856 300 R HN 0.299 nan 8.270 nan 0.000 0.437 301 E N -0.633 119.534 120.200 -0.054 0.000 2.479 301 E HA 0.068 4.419 4.350 0.001 0.000 0.193 301 E C 0.607 177.157 176.600 -0.083 0.000 1.049 301 E CA 0.674 57.026 56.400 -0.080 0.000 0.870 301 E CB 0.687 30.248 29.700 -0.232 0.000 0.944 301 E HN 0.600 nan 8.360 nan 0.000 0.492 302 G N 2.236 111.005 108.800 -0.052 0.000 2.323 302 G HA2 -0.297 3.664 3.960 0.001 0.000 0.292 302 G HA3 -0.297 3.664 3.960 0.001 0.000 0.292 302 G C 0.237 175.115 174.900 -0.037 0.000 1.040 302 G CA 0.316 45.404 45.100 -0.020 0.000 0.942 302 G HN 0.201 nan 8.290 nan 0.000 0.506 303 L N -0.447 120.715 121.223 -0.101 0.000 2.418 303 L HA 0.593 4.934 4.340 0.001 0.000 0.265 303 L C 1.038 177.924 176.870 0.028 0.000 1.143 303 L CA -0.250 54.515 54.840 -0.125 0.000 0.809 303 L CB 1.350 43.195 42.059 -0.357 0.000 1.124 303 L HN 0.317 nan 8.230 nan 0.000 0.456 304 A N 3.235 126.112 122.820 0.094 0.000 2.478 304 A HA 0.628 4.949 4.320 0.001 0.000 0.327 304 A C -0.522 177.284 177.584 0.370 0.000 1.431 304 A CA -0.355 51.825 52.037 0.238 0.000 1.014 304 A CB 0.150 19.307 19.000 0.262 0.000 1.143 304 A HN 0.396 nan 8.150 nan 0.000 0.532 305 V N 2.058 122.217 119.914 0.408 0.000 3.040 305 V HA 0.589 4.710 4.120 0.001 0.000 0.312 305 V C -0.709 175.447 176.094 0.105 0.000 1.115 305 V CA -0.613 61.907 62.300 0.367 0.000 0.998 305 V CB 1.873 33.835 31.823 0.232 0.000 1.042 305 V HN 0.843 nan 8.190 nan 0.000 0.433 309 T N 1.670 116.145 114.554 -0.132 0.000 2.829 309 T HA 0.540 4.891 4.350 0.001 0.000 0.280 309 T C -0.694 173.842 174.700 -0.274 0.000 0.999 309 T CA -0.918 61.079 62.100 -0.172 0.000 0.983 309 T CB 2.561 71.352 68.868 -0.129 0.000 0.968 309 T HN 0.602 nan 8.240 nan 0.000 0.446 310 K N 2.418 122.613 120.400 -0.342 0.000 2.404 310 K HA 0.316 4.637 4.320 0.001 0.000 0.257 310 K C 0.124 176.596 176.600 -0.214 0.000 1.026 310 K CA -0.454 55.568 56.287 -0.443 0.000 0.951 310 K CB 0.949 33.056 32.500 -0.655 0.000 1.203 310 K HN 0.637 nan 8.250 nan 0.000 0.446 311 E N 2.073 122.193 120.200 -0.133 0.000 1.997 311 E HA -0.044 4.307 4.350 0.001 0.000 0.196 311 E C 1.351 177.920 176.600 -0.052 0.000 0.990 311 E CA 1.991 58.348 56.400 -0.071 0.000 0.845 311 E CB -0.085 29.592 29.700 -0.038 0.000 0.795 311 E HN 0.794 nan 8.360 nan 0.000 0.479 312 G N -0.147 108.641 108.800 -0.021 0.000 2.598 312 G HA2 -0.012 3.948 3.960 0.001 0.000 0.225 312 G HA3 -0.012 3.948 3.960 0.001 0.000 0.225 312 G C 0.260 175.175 174.900 0.024 0.000 1.631 312 G CA 0.640 45.740 45.100 -0.001 0.000 0.821 312 G HN 0.347 nan 8.290 nan 0.000 0.610 313 D N -0.988 119.452 120.400 0.065 0.000 2.520 313 D HA 0.260 4.901 4.640 0.001 0.000 0.223 313 D C 0.486 176.918 176.300 0.219 0.000 1.186 313 D CA -0.131 53.950 54.000 0.134 0.000 0.821 313 D CB 0.495 41.353 40.800 0.097 0.000 1.072 313 D HN 0.174 nan 8.370 nan 0.000 0.518 314 S N 0.060 115.855 115.700 0.159 0.000 2.438 314 S HA 0.455 4.926 4.470 0.001 0.000 0.293 314 S C -0.946 173.791 174.600 0.229 0.000 1.141 314 S CA -0.695 57.620 58.200 0.192 0.000 1.080 314 S CB -0.004 63.254 63.200 0.096 0.000 0.978 314 S HN 0.038 nan 8.310 nan 0.000 0.479 315 F N 4.204 124.162 119.950 0.014 0.000 2.411 315 F HA 0.508 5.036 4.527 0.001 0.000 0.350 315 F C 0.457 176.263 175.800 0.010 0.000 1.114 315 F CA -0.657 57.352 58.000 0.016 0.000 1.135 315 F CB 1.259 40.277 39.000 0.030 0.000 1.120 315 F HN 0.464 nan 8.300 nan 0.000 0.495 316 K N 2.220 122.670 120.400 0.084 0.000 2.270 316 K HA 0.644 4.965 4.320 0.001 0.000 0.255 316 K C -0.653 175.952 176.600 0.009 0.000 0.936 316 K CA -0.418 55.896 56.287 0.046 0.000 0.809 316 K CB 1.458 33.962 32.500 0.007 0.000 1.131 316 K HN 0.649 nan 8.250 nan 0.000 0.427 317 T N -0.211 114.338 114.554 -0.007 0.000 2.942 317 T HA 0.748 5.099 4.350 0.001 0.000 0.289 317 T C -1.074 173.586 174.700 -0.067 0.000 1.044 317 T CA -0.723 61.298 62.100 -0.131 0.000 1.023 317 T CB 0.870 69.595 68.868 -0.239 0.000 1.123 317 T HN 0.798 nan 8.240 nan 0.000 0.512 321 P HA -0.044 nan 4.420 nan 0.000 0.216 321 P C 1.244 178.541 177.300 -0.006 0.000 1.153 321 P CA 1.451 64.516 63.100 -0.059 0.000 0.848 321 P CB -0.029 31.646 31.700 -0.041 0.000 0.787 322 Q N -1.948 117.871 119.800 0.032 0.000 2.170 322 Q HA -0.144 4.197 4.340 0.001 0.000 0.203 322 Q C 1.884 177.973 176.000 0.148 0.000 0.976 322 Q CA 1.267 57.101 55.803 0.051 0.000 0.858 322 Q CB -1.141 27.653 28.738 0.093 0.000 0.907 322 Q HN 0.249 nan 8.270 nan 0.000 0.433 323 F N 1.136 121.143 119.950 0.096 0.000 2.113 323 F HA -0.120 4.408 4.527 0.001 0.000 0.297 323 F C 1.708 177.600 175.800 0.153 0.000 1.103 323 F CA 1.332 59.453 58.000 0.203 0.000 1.248 323 F CB 0.003 39.068 39.000 0.108 0.000 0.999 323 F HN -0.102 nan 8.300 nan 0.000 0.475 324 K N 0.062 120.639 120.400 0.295 0.000 2.089 324 K HA -0.250 4.071 4.320 0.001 0.000 0.210 324 K C 2.181 178.791 176.600 0.016 0.000 1.048 324 K CA 1.942 58.321 56.287 0.153 0.000 0.926 324 K CB -0.622 31.900 32.500 0.036 0.000 0.714 324 K HN 0.426 nan 8.250 nan 0.000 0.448 325 S N 0.140 115.770 115.700 -0.116 0.000 2.469 325 S HA -0.118 4.352 4.470 0.001 0.000 0.238 325 S C 1.573 175.932 174.600 -0.402 0.000 0.998 325 S CA 0.873 58.903 58.200 -0.285 0.000 0.957 325 S CB -0.430 62.527 63.200 -0.406 0.000 0.764 325 S HN 0.229 nan 8.310 nan 0.000 0.514 326 F N 1.219 121.050 119.950 -0.199 0.000 2.776 326 F HA 0.440 4.968 4.527 0.001 0.000 0.300 326 F C 0.941 176.643 175.800 -0.164 0.000 1.116 326 F CA -0.505 57.340 58.000 -0.258 0.000 1.375 326 F CB -0.037 38.682 39.000 -0.468 0.000 1.109 326 F HN 0.082 nan 8.300 nan 0.000 0.585 327 L N 1.300 122.562 121.223 0.064 0.000 2.485 327 L HA 0.045 4.385 4.340 0.001 0.000 0.275 327 L C 0.083 176.975 176.870 0.036 0.000 1.207 327 L CA -0.430 54.459 54.840 0.082 0.000 0.855 327 L CB 0.570 42.691 42.059 0.105 0.000 1.114 327 L HN -0.256 nan 8.230 nan 0.000 0.485 328 V N 2.971 122.908 119.914 0.038 0.000 2.479 328 V HA 0.124 4.245 4.120 0.001 0.000 0.281 328 V C 0.403 176.503 176.094 0.010 0.000 1.031 328 V CA -0.066 62.245 62.300 0.018 0.000 1.038 328 V CB 0.777 32.611 31.823 0.018 0.000 0.981 328 V HN 0.881 nan 8.190 nan 0.000 0.478 329 S N 3.985 119.684 115.700 -0.003 0.000 2.594 329 S HA 0.856 5.326 4.470 0.001 0.000 0.296 329 S C -0.882 173.710 174.600 -0.012 0.000 1.124 329 S CA -0.739 57.456 58.200 -0.007 0.000 1.011 329 S CB 2.259 65.452 63.200 -0.013 0.000 1.016 329 S HN 0.769 nan 8.310 nan 0.000 0.485 330 E N 0.000 120.194 120.200 -0.010 0.000 2.725 330 E HA 0.000 4.351 4.350 0.001 0.000 0.291 330 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 330 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 330 E HN 0.000 nan 8.360 nan 0.000 0.440