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 2xrx_1_W DATA FIRST_RESID 18 DATA SEQUENCE NWTPEAIRGL VDQEKGLLDP RIYADQSLYE LELERVFGRS WLLLGHESHV DATA SEQUENCE PETGDFLATY MGEDPVVMVR QKDKSIKVFL NQCRHRGMRI CRSDAGNAKA DATA SEQUENCE FTCSYHGWAY DIAGKLVNVP FEKEAXXXXX XXXXXFDKAE WGPLQARVAT DATA SEQUENCE YKGLVFANWD VQAPDLETYL GDARPYMDVM LDRTPAGTVA IGGMQKWVIP DATA SEQUENCE CNWKFAAEQF CSDMYHAGTT THLSGILAGI PPEMDLSQAQ IPTKGNQFRA DATA SEQUENCE AWGGHGSGWY VDEPGSLLAV MGPKVTQYWT EGPAAELAEQ RLGHTGMPVR DATA SEQUENCE RMVGQHMTIF PTCSFLPTFN NIRIWHPRGP NEIEVWAFTL VDADAPAEIK DATA SEQUENCE EEYRRHNIRN FSAGGVFEQD DGENWVEIQK GLRGYKAKSQ PLNAQMGLGR DATA SEQUENCE SQTGHPDFPG NVGYVYAEEA ARGMYHHWMR MMSEPSWATL KP 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.451 175.510 -0.098 0.000 1.280 18 N CA 0.000 53.005 53.050 -0.076 0.000 0.885 18 N CB 0.000 38.490 38.487 0.006 0.000 1.341 19 W N 2.323 123.617 121.300 -0.010 0.000 2.565 19 W HA 0.188 4.848 4.660 0.000 0.000 0.325 19 W C 1.068 177.565 176.519 -0.036 0.000 1.408 19 W CA -0.070 57.264 57.345 -0.019 0.000 1.350 19 W CB 0.198 29.645 29.460 -0.021 0.000 1.426 19 W HN 0.376 nan 8.180 nan 0.000 0.538 20 T N 1.490 116.133 114.554 0.150 0.000 2.913 20 T HA 0.220 4.570 4.350 0.000 0.000 0.287 20 T C -1.715 173.035 174.700 0.082 0.000 1.008 20 T CA -1.842 60.305 62.100 0.078 0.000 1.067 20 T CB 1.613 70.498 68.868 0.027 0.000 0.996 20 T HN 0.102 nan 8.240 nan 0.000 0.513 21 P HA -0.090 nan 4.420 nan 0.000 0.220 21 P C 1.053 178.355 177.300 0.003 0.000 1.144 21 P CA 0.971 64.064 63.100 -0.012 0.000 0.800 21 P CB 0.104 31.784 31.700 -0.032 0.000 0.772 22 E N -0.571 119.642 120.200 0.022 0.000 2.076 22 E HA -0.039 4.312 4.350 0.000 0.000 0.190 22 E C 2.168 178.802 176.600 0.057 0.000 0.979 22 E CA 1.306 57.722 56.400 0.026 0.000 0.807 22 E CB -1.110 28.600 29.700 0.016 0.000 0.761 22 E HN 0.115 nan 8.360 nan 0.000 0.454 23 A N 0.423 123.301 122.820 0.098 0.000 2.015 23 A HA -0.101 4.219 4.320 0.000 0.000 0.219 23 A C 2.148 179.897 177.584 0.275 0.000 1.163 23 A CA 0.902 53.045 52.037 0.176 0.000 0.646 23 A CB -0.567 18.536 19.000 0.172 0.000 0.806 23 A HN 0.185 nan 8.150 nan 0.000 0.448 24 I N -0.878 119.812 120.570 0.200 0.000 2.252 24 I HA -0.218 3.953 4.170 0.000 0.000 0.245 24 I C 2.605 178.740 176.117 0.030 0.000 1.102 24 I CA 1.059 62.402 61.300 0.071 0.000 1.385 24 I CB -0.284 37.664 38.000 -0.086 0.000 1.064 24 I HN 0.242 nan 8.210 nan 0.000 0.414 25 R N 0.693 121.201 120.500 0.014 0.000 2.152 25 R HA -0.087 4.253 4.340 0.000 0.000 0.232 25 R C 2.314 178.637 176.300 0.038 0.000 1.117 25 R CA 1.236 57.338 56.100 0.004 0.000 0.981 25 R CB -0.567 29.730 30.300 -0.005 0.000 0.870 25 R HN 0.449 nan 8.270 nan 0.000 0.451 26 G N 0.877 109.713 108.800 0.061 0.000 2.448 26 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 26 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 26 G C 1.399 176.334 174.900 0.058 0.000 1.135 26 G CA 0.131 45.267 45.100 0.061 0.000 0.784 26 G HN 0.117 nan 8.290 nan 0.000 0.543 27 L N -0.009 121.260 121.223 0.078 0.000 2.017 27 L HA 0.011 4.351 4.340 0.000 0.000 0.208 27 L C 0.664 177.521 176.870 -0.020 0.000 1.073 27 L CA 0.517 55.382 54.840 0.041 0.000 0.745 27 L CB -0.324 41.773 42.059 0.064 0.000 0.894 27 L HN -0.036 nan 8.230 nan 0.000 0.432 28 V N -0.073 119.852 119.914 0.018 0.000 2.384 28 V HA 0.225 4.345 4.120 0.000 0.000 0.287 28 V C -0.925 175.188 176.094 0.033 0.000 1.020 28 V CA -0.606 61.693 62.300 -0.001 0.000 0.850 28 V CB 1.587 33.453 31.823 0.071 0.000 0.987 28 V HN 0.042 nan 8.190 nan 0.000 0.436 29 D N 3.609 124.011 120.400 0.003 0.000 2.462 29 D HA 0.234 4.874 4.640 0.000 0.000 0.249 29 D C 1.066 177.371 176.300 0.008 0.000 1.117 29 D CA -0.421 53.589 54.000 0.017 0.000 0.900 29 D CB 1.554 42.353 40.800 -0.002 0.000 1.039 29 D HN 0.692 nan 8.370 nan 0.000 0.516 30 Q N 1.606 121.427 119.800 0.035 0.000 2.436 30 Q HA -0.049 4.291 4.340 0.000 0.000 0.209 30 Q C 0.661 176.638 176.000 -0.039 0.000 0.965 30 Q CA 0.835 56.634 55.803 -0.006 0.000 0.910 30 Q CB 0.329 29.047 28.738 -0.035 0.000 0.980 30 Q HN 0.255 nan 8.270 nan 0.000 0.491 31 E N 1.883 122.066 120.200 -0.028 0.000 2.033 31 E HA -0.052 4.299 4.350 0.000 0.000 0.189 31 E C 1.630 178.216 176.600 -0.024 0.000 0.979 31 E CA 1.032 57.414 56.400 -0.031 0.000 0.802 31 E CB 0.018 29.706 29.700 -0.020 0.000 0.763 31 E HN 0.425 nan 8.360 nan 0.000 0.449 32 K N -0.564 119.825 120.400 -0.019 0.000 2.361 32 K HA 0.088 4.408 4.320 0.000 0.000 0.196 32 K C 0.468 177.054 176.600 -0.024 0.000 1.039 32 K CA 0.584 56.860 56.287 -0.019 0.000 1.001 32 K CB 0.629 33.121 32.500 -0.015 0.000 0.795 32 K HN 0.250 nan 8.250 nan 0.000 0.495 33 G N 1.899 110.682 108.800 -0.029 0.000 2.467 33 G HA2 -0.185 3.775 3.960 0.000 0.000 0.242 33 G HA3 -0.185 3.775 3.960 0.000 0.000 0.242 33 G C -0.530 174.341 174.900 -0.050 0.000 1.127 33 G CA -0.415 44.662 45.100 -0.038 0.000 0.924 33 G HN 0.092 nan 8.290 nan 0.000 0.499 34 L N -0.319 120.868 121.223 -0.059 0.000 2.386 34 L HA 0.790 5.131 4.340 0.000 0.000 0.271 34 L C 0.181 176.977 176.870 -0.124 0.000 0.993 34 L CA -1.099 53.696 54.840 -0.075 0.000 0.819 34 L CB 2.135 44.164 42.059 -0.050 0.000 1.294 34 L HN 0.111 nan 8.230 nan 0.000 0.414 35 L N 2.006 123.127 121.223 -0.170 0.000 2.381 35 L HA 0.441 4.781 4.340 0.000 0.000 0.274 35 L C -0.611 176.133 176.870 -0.211 0.000 0.988 35 L CA -0.592 54.079 54.840 -0.282 0.000 0.824 35 L CB 2.335 44.102 42.059 -0.486 0.000 1.263 35 L HN 0.530 nan 8.230 nan 0.000 0.410 36 D N 5.273 125.544 120.400 -0.215 0.000 2.343 36 D HA 0.118 4.758 4.640 0.000 0.000 0.255 36 D C -1.561 174.626 176.300 -0.188 0.000 1.187 36 D CA -1.436 52.478 54.000 -0.143 0.000 0.875 36 D CB 1.930 42.682 40.800 -0.079 0.000 1.136 36 D HN 0.287 nan 8.370 nan 0.000 0.469 37 P HA -0.086 nan 4.420 nan 0.000 0.225 37 P C 0.945 178.267 177.300 0.037 0.000 1.148 37 P CA 0.569 63.705 63.100 0.059 0.000 0.779 37 P CB 0.313 32.059 31.700 0.076 0.000 0.780 38 R N 0.253 120.735 120.500 -0.031 0.000 2.237 38 R HA 0.002 4.342 4.340 0.000 0.000 0.219 38 R C 2.419 178.658 176.300 -0.103 0.000 1.080 38 R CA 0.820 56.925 56.100 0.008 0.000 0.995 38 R CB -0.852 29.511 30.300 0.105 0.000 0.875 38 R HN 0.356 nan 8.270 nan 0.000 0.462 39 I N -2.738 117.616 120.570 -0.359 0.000 2.614 39 I HA -0.195 3.975 4.170 0.000 0.000 0.258 39 I C 1.012 176.749 176.117 -0.633 0.000 1.189 39 I CA 1.384 62.326 61.300 -0.597 0.000 1.462 39 I CB -0.258 37.118 38.000 -1.041 0.000 1.092 39 I HN 0.016 nan 8.210 nan 0.000 0.442 40 Y N 1.161 121.289 120.300 -0.287 0.000 2.503 40 Y HA 0.400 4.950 4.550 0.000 0.000 0.278 40 Y C 2.630 178.483 175.900 -0.078 0.000 1.111 40 Y CA 0.490 58.423 58.100 -0.279 0.000 1.270 40 Y CB -0.057 38.216 38.460 -0.312 0.000 1.063 40 Y HN 0.176 nan 8.280 nan 0.000 0.548 41 A N -0.558 122.329 122.820 0.111 0.000 1.993 41 A HA 0.030 4.350 4.320 0.000 0.000 0.207 41 A C 0.206 177.853 177.584 0.105 0.000 1.224 41 A CA 0.030 52.134 52.037 0.112 0.000 0.749 41 A CB -0.293 18.778 19.000 0.119 0.000 0.884 41 A HN 0.207 nan 8.150 nan 0.000 0.467 42 D N -0.134 120.333 120.400 0.111 0.000 2.472 42 D HA 0.155 4.795 4.640 0.000 0.000 0.248 42 D C 1.024 177.437 176.300 0.188 0.000 1.174 42 D CA 0.268 54.368 54.000 0.167 0.000 0.883 42 D CB 0.896 41.813 40.800 0.195 0.000 1.149 42 D HN 0.261 nan 8.370 nan 0.000 0.488 43 Q N 1.990 121.904 119.800 0.190 0.000 2.119 43 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 43 Q C 1.667 177.816 176.000 0.249 0.000 0.972 43 Q CA 1.402 57.325 55.803 0.200 0.000 0.847 43 Q CB 0.035 28.860 28.738 0.147 0.000 0.903 43 Q HN 0.496 nan 8.270 nan 0.000 0.433 44 S N -0.003 115.853 115.700 0.259 0.000 2.348 44 S HA -0.101 4.370 4.470 0.000 0.000 0.221 44 S C 1.781 176.479 174.600 0.162 0.000 1.033 44 S CA 1.191 59.555 58.200 0.274 0.000 1.010 44 S CB -0.421 63.059 63.200 0.466 0.000 0.891 44 S HN 0.381 nan 8.310 nan 0.000 0.442 45 L N -0.057 121.188 121.223 0.037 0.000 2.079 45 L HA -0.190 4.150 4.340 0.000 0.000 0.210 45 L C 2.386 179.312 176.870 0.093 0.000 1.081 45 L CA 1.729 56.482 54.840 -0.146 0.000 0.752 45 L CB -0.566 41.344 42.059 -0.249 0.000 0.896 45 L HN 0.379 nan 8.230 nan 0.000 0.433 46 Y N 1.048 121.413 120.300 0.107 0.000 2.181 46 Y HA -0.268 4.282 4.550 0.000 0.000 0.288 46 Y C 2.461 178.449 175.900 0.148 0.000 1.146 46 Y CA 1.789 60.003 58.100 0.190 0.000 1.164 46 Y CB -0.108 38.459 38.460 0.179 0.000 0.982 46 Y HN 0.186 nan 8.280 nan 0.000 0.515 47 E N -0.387 119.882 120.200 0.114 0.000 2.110 47 E HA -0.192 4.159 4.350 0.000 0.000 0.193 47 E C 2.072 178.636 176.600 -0.059 0.000 0.988 47 E CA 0.978 57.387 56.400 0.016 0.000 0.804 47 E CB -0.147 29.613 29.700 0.102 0.000 0.745 47 E HN 0.362 nan 8.360 nan 0.000 0.458 48 L N 1.128 122.324 121.223 -0.045 0.000 2.093 48 L HA -0.153 4.188 4.340 0.000 0.000 0.208 48 L C 2.090 178.884 176.870 -0.125 0.000 1.085 48 L CA 1.634 56.419 54.840 -0.092 0.000 0.755 48 L CB -0.855 41.127 42.059 -0.128 0.000 0.904 48 L HN 0.200 nan 8.230 nan 0.000 0.435 49 E N -0.108 120.035 120.200 -0.094 0.000 2.058 49 E HA -0.245 4.106 4.350 0.000 0.000 0.194 49 E C 2.285 178.880 176.600 -0.009 0.000 0.997 49 E CA 0.986 57.372 56.400 -0.023 0.000 0.801 49 E CB -0.155 29.682 29.700 0.229 0.000 0.746 49 E HN 0.417 nan 8.360 nan 0.000 0.450 50 L N 0.668 121.826 121.223 -0.107 0.000 2.261 50 L HA -0.207 4.134 4.340 0.000 0.000 0.216 50 L C 2.527 179.377 176.870 -0.035 0.000 1.114 50 L CA 1.049 55.846 54.840 -0.073 0.000 0.777 50 L CB -0.238 41.695 42.059 -0.210 0.000 0.910 50 L HN 0.223 nan 8.230 nan 0.000 0.440 51 E N -0.454 119.704 120.200 -0.070 0.000 2.175 51 E HA -0.054 4.296 4.350 0.000 0.000 0.195 51 E C 2.158 178.706 176.600 -0.087 0.000 0.934 51 E CA -0.090 56.265 56.400 -0.075 0.000 0.870 51 E CB 0.368 30.017 29.700 -0.086 0.000 0.838 51 E HN 0.247 nan 8.360 nan 0.000 0.474 52 R N 0.265 120.684 120.500 -0.135 0.000 2.173 52 R HA 0.078 4.418 4.340 0.000 0.000 0.208 52 R C 2.024 178.198 176.300 -0.210 0.000 1.035 52 R CA 0.502 56.481 56.100 -0.201 0.000 1.004 52 R CB 0.246 30.384 30.300 -0.270 0.000 0.917 52 R HN 0.159 nan 8.270 nan 0.000 0.462 53 V N -0.900 118.901 119.914 -0.189 0.000 2.784 53 V HA 0.052 4.172 4.120 0.000 0.000 0.231 53 V C 1.758 177.691 176.094 -0.268 0.000 1.128 53 V CA 0.678 62.828 62.300 -0.251 0.000 1.178 53 V CB -0.566 31.037 31.823 -0.366 0.000 0.943 53 V HN -0.034 nan 8.190 nan 0.000 0.500 54 F N 1.913 121.779 119.950 -0.139 0.000 2.407 54 F HA 0.106 4.633 4.527 0.001 0.000 0.299 54 F C 2.308 178.125 175.800 0.029 0.000 1.097 54 F CA 1.266 59.195 58.000 -0.119 0.000 1.422 54 F CB -0.597 38.278 39.000 -0.208 0.000 1.067 54 F HN 0.273 nan 8.300 nan 0.000 0.539 55 G N 0.220 109.122 108.800 0.169 0.000 2.744 55 G HA2 -0.092 3.869 3.960 0.000 0.000 0.211 55 G HA3 -0.092 3.869 3.960 0.000 0.000 0.211 55 G C 1.321 176.348 174.900 0.211 0.000 1.143 55 G CA 0.293 45.495 45.100 0.169 0.000 0.788 55 G HN 0.445 nan 8.290 nan 0.000 0.534 56 R N -1.116 119.480 120.500 0.161 0.000 2.504 56 R HA 0.256 4.596 4.340 0.000 0.000 0.396 56 R C -0.381 176.025 176.300 0.177 0.000 0.896 56 R CA -0.245 55.971 56.100 0.192 0.000 1.152 56 R CB -0.016 30.446 30.300 0.269 0.000 1.681 56 R HN 0.065 nan 8.270 nan 0.000 0.537 57 S N 0.886 116.637 115.700 0.084 0.000 2.654 57 S HA 0.339 4.809 4.470 0.000 0.000 0.283 57 S C -0.925 173.548 174.600 -0.212 0.000 1.180 57 S CA -0.601 57.636 58.200 0.062 0.000 1.021 57 S CB 0.723 64.013 63.200 0.151 0.000 1.018 57 S HN 0.231 nan 8.310 nan 0.000 0.532 58 W N 2.270 123.351 121.300 -0.364 0.000 2.419 58 W HA 0.433 5.093 4.660 0.000 0.000 0.312 58 W C -0.561 176.020 176.519 0.103 0.000 1.323 58 W CA -0.236 56.947 57.345 -0.271 0.000 1.293 58 W CB -0.010 29.063 29.460 -0.646 0.000 1.324 58 W HN 0.265 nan 8.180 nan 0.000 0.512 59 L N 5.145 126.566 121.223 0.331 0.000 2.333 59 L HA 0.377 4.717 4.340 0.000 0.000 0.280 59 L C -0.171 176.783 176.870 0.139 0.000 1.004 59 L CA -1.389 53.594 54.840 0.238 0.000 0.820 59 L CB 1.179 43.300 42.059 0.104 0.000 1.247 59 L HN 0.207 nan 8.230 nan 0.000 0.416 60 L N 3.972 125.175 121.223 -0.033 0.000 2.455 60 L HA 0.103 4.443 4.340 0.000 0.000 0.272 60 L C 0.374 177.145 176.870 -0.165 0.000 1.174 60 L CA 0.809 55.431 54.840 -0.364 0.000 0.869 60 L CB 0.371 42.202 42.059 -0.381 0.000 1.130 60 L HN 0.596 nan 8.230 nan 0.000 0.474 61 L N 4.860 125.982 121.223 -0.169 0.000 2.817 61 L HA 0.495 4.836 4.340 0.000 0.000 0.248 61 L C 0.922 177.714 176.870 -0.132 0.000 1.133 61 L CA 0.376 55.154 54.840 -0.104 0.000 0.935 61 L CB -0.115 41.883 42.059 -0.102 0.000 1.266 61 L HN 0.933 nan 8.230 nan 0.000 0.535 62 G N -0.961 107.755 108.800 -0.140 0.000 2.240 62 G HA2 -0.045 3.916 3.960 0.000 0.000 0.199 62 G HA3 -0.045 3.916 3.960 0.000 0.000 0.199 62 G C -1.568 173.352 174.900 0.033 0.000 1.342 62 G CA -0.650 44.313 45.100 -0.228 0.000 1.145 62 G HN 0.057 nan 8.290 nan 0.000 0.477 63 H N 0.446 119.583 119.070 0.112 0.000 2.834 63 H HA 0.495 5.051 4.556 0.000 0.000 0.369 63 H C 1.127 176.484 175.328 0.049 0.000 1.174 63 H CA 0.037 56.136 56.048 0.086 0.000 1.165 63 H CB 2.212 31.983 29.762 0.015 0.000 1.820 63 H HN 0.627 nan 8.280 nan 0.000 0.558 64 E N 0.522 120.520 120.200 -0.336 0.000 2.085 64 E HA -0.158 4.192 4.350 0.000 0.000 0.194 64 E C 1.781 178.410 176.600 0.048 0.000 0.994 64 E CA 1.779 58.102 56.400 -0.128 0.000 0.801 64 E CB 0.147 29.722 29.700 -0.207 0.000 0.743 64 E HN 0.595 nan 8.360 nan 0.000 0.453 65 S N -0.006 115.825 115.700 0.218 0.000 2.507 65 S HA -0.147 4.323 4.470 0.000 0.000 0.235 65 S C 1.486 176.076 174.600 -0.016 0.000 0.988 65 S CA 0.869 59.125 58.200 0.092 0.000 0.944 65 S CB -0.437 62.802 63.200 0.065 0.000 0.762 65 S HN 0.349 nan 8.310 nan 0.000 0.526 66 H N 1.062 120.156 119.070 0.040 0.000 2.457 66 H HA 0.108 4.665 4.556 0.000 0.000 0.294 66 H C 0.735 176.037 175.328 -0.043 0.000 1.064 66 H CA 1.228 57.252 56.048 -0.041 0.000 1.330 66 H CB 0.212 29.913 29.762 -0.103 0.000 1.395 66 H HN 0.480 nan 8.280 nan 0.000 0.541 67 V N -2.296 117.671 119.914 0.090 0.000 2.405 67 V HA 0.251 4.372 4.120 0.000 0.000 0.253 67 V C -2.535 173.577 176.094 0.029 0.000 0.963 67 V CA -1.455 60.871 62.300 0.043 0.000 1.003 67 V CB 1.371 33.225 31.823 0.051 0.000 1.251 67 V HN 0.013 nan 8.190 nan 0.000 0.520 68 P HA 0.064 nan 4.420 nan 0.000 0.215 68 P C 0.467 177.775 177.300 0.013 0.000 1.157 68 P CA 1.327 64.434 63.100 0.013 0.000 0.856 68 P CB 0.398 32.101 31.700 0.004 0.000 0.786 69 E N -0.821 119.385 120.200 0.010 0.000 2.232 69 E HA 0.226 4.577 4.350 0.000 0.000 0.265 69 E C -0.087 176.529 176.600 0.025 0.000 1.001 69 E CA -0.492 55.915 56.400 0.013 0.000 0.870 69 E CB -0.237 29.466 29.700 0.004 0.000 1.175 69 E HN -0.154 nan 8.360 nan 0.000 0.407 70 T N 1.066 115.637 114.554 0.028 0.000 2.793 70 T HA 0.329 4.679 4.350 0.000 0.000 0.289 70 T C 1.055 175.785 174.700 0.049 0.000 0.956 70 T CA 1.153 63.279 62.100 0.042 0.000 1.177 70 T CB -0.130 68.758 68.868 0.034 0.000 0.897 70 T HN 0.691 nan 8.240 nan 0.000 0.533 71 G N 3.757 112.606 108.800 0.082 0.000 2.213 71 G HA2 -0.189 3.771 3.960 0.000 0.000 0.226 71 G HA3 -0.189 3.771 3.960 0.000 0.000 0.226 71 G C -0.192 174.804 174.900 0.160 0.000 0.992 71 G CA -0.557 44.607 45.100 0.106 0.000 0.632 71 G HN 0.652 nan 8.290 nan 0.000 0.511 72 D N 1.333 121.786 120.400 0.088 0.000 2.401 72 D HA 0.506 5.146 4.640 0.000 0.000 0.254 72 D C 0.635 177.001 176.300 0.110 0.000 1.192 72 D CA 0.390 54.394 54.000 0.007 0.000 0.885 72 D CB 0.109 40.892 40.800 -0.027 0.000 1.147 72 D HN 0.473 nan 8.370 nan 0.000 0.478 73 F N 0.972 120.993 119.950 0.118 0.000 2.575 73 F HA 0.756 5.283 4.527 0.000 0.000 0.330 73 F C -1.146 174.684 175.800 0.050 0.000 1.056 73 F CA -1.535 56.539 58.000 0.122 0.000 0.964 73 F CB 0.913 40.079 39.000 0.277 0.000 1.258 73 F HN 0.094 nan 8.300 nan 0.000 0.484 74 L N 2.193 123.563 121.223 0.246 0.000 2.476 74 L HA 0.761 5.101 4.340 0.000 0.000 0.269 74 L C -0.970 175.964 176.870 0.107 0.000 0.965 74 L CA -0.698 54.216 54.840 0.122 0.000 0.845 74 L CB 1.783 43.834 42.059 -0.014 0.000 1.259 74 L HN 1.008 nan 8.230 nan 0.000 0.403 75 A N 3.418 126.326 122.820 0.146 0.000 2.316 75 A HA 0.667 4.988 4.320 0.000 0.000 0.311 75 A C 0.010 177.669 177.584 0.126 0.000 1.339 75 A CA 0.078 52.144 52.037 0.048 0.000 0.960 75 A CB 0.365 19.404 19.000 0.065 0.000 1.152 75 A HN 0.717 nan 8.150 nan 0.000 0.547 76 T N 1.157 115.685 114.554 -0.045 0.000 2.604 76 T HA 0.729 5.080 4.350 0.000 0.000 0.267 76 T C -1.335 173.057 174.700 -0.513 0.000 0.923 76 T CA -0.312 61.737 62.100 -0.085 0.000 1.077 76 T CB 0.628 69.503 68.868 0.012 0.000 1.392 76 T HN 0.438 nan 8.240 nan 0.000 0.531 77 Y N -0.003 119.901 120.300 -0.661 0.000 2.576 77 Y HA 0.700 5.250 4.550 0.000 0.000 0.346 77 Y C -0.157 175.572 175.900 -0.283 0.000 1.018 77 Y CA -0.930 56.804 58.100 -0.610 0.000 1.050 77 Y CB 2.263 40.063 38.460 -1.101 0.000 1.280 77 Y HN 0.412 nan 8.280 nan 0.000 0.474 78 M N 2.426 122.047 119.600 0.035 0.000 2.035 78 M HA 0.434 4.914 4.480 0.000 0.000 0.286 78 M C 0.433 176.806 176.300 0.122 0.000 0.907 78 M CA -0.164 55.204 55.300 0.114 0.000 0.935 78 M CB 1.504 34.191 32.600 0.145 0.000 1.557 78 M HN 0.965 nan 8.290 nan 0.000 0.426 79 G N 2.557 111.311 108.800 -0.077 0.000 2.574 79 G HA2 -0.263 3.697 3.960 0.000 0.000 0.301 79 G HA3 -0.263 3.697 3.960 0.000 0.000 0.301 79 G C 0.337 175.095 174.900 -0.236 0.000 1.166 79 G CA 0.475 45.335 45.100 -0.401 0.000 0.971 79 G HN 0.722 nan 8.290 nan 0.000 0.542 80 E N 1.372 121.505 120.200 -0.112 0.000 2.548 80 E HA 0.173 4.523 4.350 0.000 0.000 0.206 80 E C -0.598 176.088 176.600 0.144 0.000 1.005 80 E CA -0.201 56.189 56.400 -0.016 0.000 0.951 80 E CB 0.448 30.138 29.700 -0.017 0.000 1.035 80 E HN 0.428 nan 8.360 nan 0.000 0.470 81 D N 3.087 123.571 120.400 0.141 0.000 2.249 81 D HA 0.148 4.788 4.640 0.000 0.000 0.246 81 D C -2.317 173.980 176.300 -0.005 0.000 1.114 81 D CA -1.605 52.455 54.000 0.100 0.000 0.854 81 D CB 1.623 42.484 40.800 0.102 0.000 1.132 81 D HN -0.020 nan 8.370 nan 0.000 0.461 82 P HA 0.069 nan 4.420 nan 0.000 0.280 82 P C -0.373 176.716 177.300 -0.351 0.000 1.244 82 P CA -0.386 62.306 63.100 -0.679 0.000 0.784 82 P CB 1.216 32.605 31.700 -0.518 0.000 0.913 83 V N 1.129 120.793 119.914 -0.418 0.000 3.001 83 V HA 0.664 4.785 4.120 0.000 0.000 0.314 83 V C -0.569 175.287 176.094 -0.396 0.000 1.099 83 V CA -1.136 60.981 62.300 -0.305 0.000 0.989 83 V CB 2.229 33.908 31.823 -0.239 0.000 1.040 83 V HN 0.202 nan 8.190 nan 0.000 0.434 84 V N 3.370 122.947 119.914 -0.561 0.000 2.325 84 V HA 0.420 4.540 4.120 0.000 0.000 0.280 84 V C -0.011 175.754 176.094 -0.549 0.000 1.016 84 V CA -0.230 61.691 62.300 -0.630 0.000 0.818 84 V CB 1.253 32.449 31.823 -1.044 0.000 1.019 84 V HN 1.001 nan 8.190 nan 0.000 0.434 85 M N 6.290 125.736 119.600 -0.257 0.000 2.201 85 M HA 0.539 5.019 4.480 0.000 0.000 0.345 85 M C -1.097 175.192 176.300 -0.019 0.000 1.352 85 M CA -0.019 55.195 55.300 -0.145 0.000 1.218 85 M CB 0.824 33.366 32.600 -0.097 0.000 1.512 85 M HN 0.557 nan 8.290 nan 0.000 0.447 86 V N 5.881 125.804 119.914 0.014 0.000 2.588 86 V HA 0.588 4.708 4.120 0.000 0.000 0.304 86 V C -0.812 175.369 176.094 0.145 0.000 1.042 86 V CA -0.848 61.552 62.300 0.166 0.000 0.877 86 V CB 2.012 34.036 31.823 0.335 0.000 0.996 86 V HN 0.958 nan 8.190 nan 0.000 0.425 87 R N 5.126 125.707 120.500 0.135 0.000 2.438 87 R HA 0.442 4.782 4.340 0.000 0.000 0.287 87 R C -0.249 176.119 176.300 0.115 0.000 1.077 87 R CA 0.132 56.292 56.100 0.099 0.000 1.034 87 R CB 0.686 31.028 30.300 0.070 0.000 0.993 87 R HN 0.783 nan 8.270 nan 0.000 0.459 88 Q N 2.805 122.662 119.800 0.095 0.000 2.241 88 Q HA 0.137 4.478 4.340 0.000 0.000 0.262 88 Q C 0.384 176.422 176.000 0.064 0.000 1.014 88 Q CA -0.591 55.267 55.803 0.092 0.000 0.885 88 Q CB 1.220 30.015 28.738 0.095 0.000 1.311 88 Q HN 0.708 nan 8.270 nan 0.000 0.461 89 K N 1.283 121.718 120.400 0.057 0.000 2.059 89 K HA -0.199 4.121 4.320 0.000 0.000 0.212 89 K C 0.472 177.091 176.600 0.033 0.000 1.050 89 K CA 2.089 58.400 56.287 0.040 0.000 0.927 89 K CB 0.018 32.539 32.500 0.035 0.000 0.714 89 K HN 0.688 nan 8.250 nan 0.000 0.447 90 D N 0.446 120.867 120.400 0.035 0.000 2.400 90 D HA -0.032 4.609 4.640 0.000 0.000 0.243 90 D C -0.270 176.046 176.300 0.026 0.000 1.184 90 D CA 0.202 54.219 54.000 0.027 0.000 0.853 90 D CB 0.005 40.822 40.800 0.027 0.000 0.944 90 D HN 0.290 nan 8.370 nan 0.000 0.501 91 K N -0.796 119.621 120.400 0.028 0.000 3.472 91 K HA -0.187 4.133 4.320 0.000 0.000 0.315 91 K C 0.100 176.715 176.600 0.025 0.000 1.320 91 K CA 1.091 57.392 56.287 0.023 0.000 0.962 91 K CB -1.933 30.575 32.500 0.013 0.000 1.251 91 K HN 0.508 nan 8.250 nan 0.000 0.443 92 S N 0.568 116.288 115.700 0.035 0.000 2.585 92 S HA 0.619 5.089 4.470 0.000 0.000 0.277 92 S C 0.255 174.885 174.600 0.050 0.000 1.241 92 S CA -0.995 57.228 58.200 0.038 0.000 1.041 92 S CB 1.369 64.595 63.200 0.043 0.000 0.987 92 S HN 0.235 nan 8.310 nan 0.000 0.512 93 I N 1.859 122.456 120.570 0.045 0.000 2.365 93 I HA 0.417 4.587 4.170 0.000 0.000 0.291 93 I C 0.201 176.354 176.117 0.060 0.000 1.004 93 I CA -0.528 60.801 61.300 0.049 0.000 1.311 93 I CB 1.256 39.274 38.000 0.029 0.000 1.401 93 I HN 0.582 nan 8.210 nan 0.000 0.491 94 K N 4.559 125.005 120.400 0.077 0.000 2.203 94 K HA 0.712 5.032 4.320 0.000 0.000 0.251 94 K C -1.407 175.208 176.600 0.024 0.000 0.944 94 K CA -0.506 55.840 56.287 0.099 0.000 0.829 94 K CB 1.897 34.513 32.500 0.193 0.000 1.125 94 K HN 0.320 nan 8.250 nan 0.000 0.430 95 V N 5.528 125.444 119.914 0.004 0.000 2.482 95 V HA 0.528 4.649 4.120 0.000 0.000 0.295 95 V C -1.284 174.778 176.094 -0.053 0.000 1.026 95 V CA -0.722 61.489 62.300 -0.148 0.000 0.856 95 V CB 0.636 32.343 31.823 -0.194 0.000 1.001 95 V HN 0.696 nan 8.190 nan 0.000 0.424 96 F N 3.563 123.476 119.950 -0.061 0.000 2.603 96 F HA 0.845 5.372 4.527 0.000 0.000 0.317 96 F C -0.851 174.962 175.800 0.021 0.000 1.066 96 F CA -1.799 56.202 58.000 0.002 0.000 0.941 96 F CB 1.316 40.311 39.000 -0.007 0.000 1.291 96 F HN 0.344 nan 8.300 nan 0.000 0.472 97 L N 2.832 124.301 121.223 0.411 0.000 2.499 97 L HA 0.199 4.539 4.340 0.000 0.000 0.273 97 L C 0.623 177.584 176.870 0.152 0.000 1.195 97 L CA 0.423 55.431 54.840 0.279 0.000 0.882 97 L CB -0.071 42.115 42.059 0.212 0.000 1.133 97 L HN 0.794 nan 8.230 nan 0.000 0.483 98 N N 4.557 123.247 118.700 -0.017 0.000 2.878 98 N HA 0.037 4.777 4.740 0.000 0.000 0.282 98 N C -0.913 174.562 175.510 -0.058 0.000 1.284 98 N CA 0.239 53.236 53.050 -0.089 0.000 1.053 98 N CB -0.289 38.073 38.487 -0.208 0.000 1.382 98 N HN 0.718 nan 8.380 nan 0.000 0.529 99 Q N 0.566 120.356 119.800 -0.016 0.000 2.274 99 Q HA 0.216 4.556 4.340 0.000 0.000 0.268 99 Q C -1.281 174.723 176.000 0.008 0.000 1.015 99 Q CA -0.697 55.101 55.803 -0.008 0.000 0.775 99 Q CB 1.435 30.172 28.738 -0.003 0.000 1.256 99 Q HN 0.340 nan 8.270 nan 0.000 0.442 100 C N 4.853 124.170 119.300 0.027 0.000 2.576 100 C HA 0.319 4.780 4.460 0.000 0.000 0.401 100 C C 1.442 176.510 174.990 0.129 0.000 1.314 100 C CA -0.195 58.889 59.018 0.109 0.000 1.855 100 C CB -0.214 27.623 27.740 0.163 0.000 2.537 100 C HN 1.024 nan 8.230 nan 0.000 0.578 101 R N 2.103 122.761 120.500 0.263 0.000 2.328 101 R HA -0.079 4.262 4.340 0.000 0.000 0.207 101 R C 1.950 178.341 176.300 0.151 0.000 1.056 101 R CA 0.816 57.100 56.100 0.307 0.000 1.016 101 R CB -0.367 30.287 30.300 0.589 0.000 0.872 101 R HN 0.871 nan 8.270 nan 0.000 0.471 102 H N 0.225 119.104 119.070 -0.319 0.000 2.260 102 H HA -0.016 4.540 4.556 0.000 0.000 0.304 102 H C 0.744 175.870 175.328 -0.337 0.000 1.059 102 H CA 1.268 56.913 56.048 -0.672 0.000 1.305 102 H CB 0.468 29.295 29.762 -1.557 0.000 1.388 102 H HN -0.083 nan 8.280 nan 0.000 0.496 103 R N -0.874 119.412 120.500 -0.356 0.000 2.617 103 R HA 0.176 4.517 4.340 0.000 0.000 0.432 103 R C 0.229 176.521 176.300 -0.012 0.000 1.018 103 R CA 0.633 56.600 56.100 -0.221 0.000 1.077 103 R CB 0.335 30.476 30.300 -0.264 0.000 1.394 103 R HN 0.669 nan 8.270 nan 0.000 0.608 104 G N 0.497 109.294 108.800 -0.006 0.000 2.179 104 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 104 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 104 G C 0.149 175.059 174.900 0.016 0.000 0.977 104 G CA 0.481 45.586 45.100 0.009 0.000 0.641 104 G HN 0.324 nan 8.290 nan 0.000 0.533 105 M N 1.297 120.929 119.600 0.053 0.000 2.245 105 M HA 0.462 4.942 4.480 0.000 0.000 0.344 105 M C 0.866 177.182 176.300 0.026 0.000 1.170 105 M CA -0.738 54.584 55.300 0.035 0.000 1.135 105 M CB 0.333 32.993 32.600 0.099 0.000 1.574 105 M HN 0.291 nan 8.290 nan 0.000 0.452 106 R N 3.969 124.468 120.500 -0.001 0.000 2.449 106 R HA 0.113 4.453 4.340 0.000 0.000 0.296 106 R C 0.577 176.871 176.300 -0.010 0.000 1.047 106 R CA 0.104 56.191 56.100 -0.022 0.000 1.018 106 R CB 0.072 30.355 30.300 -0.029 0.000 0.962 106 R HN 0.926 nan 8.270 nan 0.000 0.428 107 I N 2.627 123.163 120.570 -0.056 0.000 2.406 107 I HA -0.106 4.065 4.170 0.000 0.000 0.249 107 I C 0.883 176.955 176.117 -0.075 0.000 1.122 107 I CA 0.553 61.818 61.300 -0.058 0.000 1.431 107 I CB 0.276 38.151 38.000 -0.207 0.000 1.087 107 I HN 0.496 nan 8.210 nan 0.000 0.424 108 C N 1.465 120.650 119.300 -0.191 0.000 2.316 108 C HA 0.416 4.876 4.460 0.000 0.000 0.324 108 C C 1.327 176.248 174.990 -0.115 0.000 1.226 108 C CA -0.593 58.284 59.018 -0.235 0.000 1.450 108 C CB 0.081 27.486 27.740 -0.559 0.000 2.123 108 C HN 0.367 nan 8.230 nan 0.000 0.454 109 R N 2.535 123.020 120.500 -0.026 0.000 2.397 109 R HA 0.190 4.531 4.340 0.000 0.000 0.241 109 R C 0.907 177.251 176.300 0.074 0.000 0.914 109 R CA -0.005 56.110 56.100 0.024 0.000 1.071 109 R CB 0.526 30.849 30.300 0.038 0.000 1.116 109 R HN 0.637 nan 8.270 nan 0.000 0.524 110 S N -0.118 115.655 115.700 0.121 0.000 2.672 110 S HA 0.088 4.558 4.470 0.000 0.000 0.276 110 S C 0.381 175.132 174.600 0.252 0.000 1.207 110 S CA -0.774 57.557 58.200 0.219 0.000 1.002 110 S CB 1.140 64.561 63.200 0.368 0.000 0.998 110 S HN 0.007 nan 8.310 nan 0.000 0.542 111 D N 1.526 122.044 120.400 0.196 0.000 2.077 111 D HA 0.264 4.905 4.640 0.000 0.000 0.196 111 D C 0.426 176.838 176.300 0.187 0.000 0.986 111 D CA 1.564 55.651 54.000 0.144 0.000 0.829 111 D CB -0.134 40.693 40.800 0.046 0.000 0.983 111 D HN 0.647 nan 8.370 nan 0.000 0.453 112 A N -1.591 121.300 122.820 0.117 0.000 2.606 112 A HA 0.716 5.037 4.320 0.000 0.000 0.293 112 A C -0.079 177.234 177.584 -0.452 0.000 1.082 112 A CA 0.056 52.012 52.037 -0.135 0.000 0.685 112 A CB 1.725 20.658 19.000 -0.111 0.000 1.284 112 A HN 0.358 nan 8.150 nan 0.000 0.408 113 G N 0.284 108.434 108.800 -1.083 0.000 2.367 113 G HA2 0.367 4.327 3.960 0.000 0.000 0.272 113 G HA3 0.367 4.327 3.960 0.000 0.000 0.272 113 G C -1.810 172.532 174.900 -0.928 0.000 1.271 113 G CA -0.204 44.389 45.100 -0.845 0.000 0.893 113 G HN 1.026 nan 8.290 nan 0.000 0.485 114 N N 0.454 118.940 118.700 -0.358 0.000 2.342 114 N HA 0.650 5.391 4.740 0.000 0.000 0.293 114 N C -0.550 175.070 175.510 0.183 0.000 1.026 114 N CA 0.186 53.191 53.050 -0.075 0.000 0.857 114 N CB 1.919 40.383 38.487 -0.040 0.000 1.256 114 N HN 1.049 nan 8.380 nan 0.000 0.484 115 A N 3.004 125.962 122.820 0.231 0.000 2.342 115 A HA 0.449 4.769 4.320 0.000 0.000 0.323 115 A C 0.389 177.920 177.584 -0.087 0.000 1.125 115 A CA -0.517 51.532 52.037 0.021 0.000 0.785 115 A CB 1.391 20.140 19.000 -0.418 0.000 1.221 115 A HN 0.711 nan 8.150 nan 0.000 0.463 116 K N 0.589 120.930 120.400 -0.098 0.000 2.211 116 K HA 0.469 4.789 4.320 0.000 0.000 0.201 116 K C 0.545 177.069 176.600 -0.128 0.000 1.052 116 K CA 1.481 57.722 56.287 -0.077 0.000 0.973 116 K CB 0.408 32.887 32.500 -0.036 0.000 0.766 116 K HN 0.942 nan 8.250 nan 0.000 0.466 117 A N -0.714 121.971 122.820 -0.225 0.000 2.599 117 A HA 0.688 5.008 4.320 0.000 0.000 0.290 117 A C -1.604 175.746 177.584 -0.390 0.000 1.101 117 A CA -0.791 51.118 52.037 -0.214 0.000 0.674 117 A CB 0.641 19.615 19.000 -0.042 0.000 1.277 117 A HN 0.024 nan 8.150 nan 0.000 0.419 118 F N 0.440 120.474 119.950 0.140 0.000 2.495 118 F HA 0.674 5.201 4.527 0.000 0.000 0.327 118 F C 0.340 176.279 175.800 0.232 0.000 1.103 118 F CA -0.234 57.849 58.000 0.140 0.000 0.949 118 F CB 3.034 42.114 39.000 0.133 0.000 1.142 118 F HN 0.470 nan 8.300 nan 0.000 0.457 119 T N 1.009 115.796 114.554 0.388 0.000 2.886 119 T HA 0.207 4.557 4.350 0.000 0.000 0.292 119 T C -1.192 173.700 174.700 0.321 0.000 1.012 119 T CA -0.613 61.689 62.100 0.337 0.000 0.982 119 T CB 1.538 70.531 68.868 0.208 0.000 1.018 119 T HN 0.731 nan 8.240 nan 0.000 0.451 120 C N 3.588 123.115 119.300 0.379 0.000 2.566 120 C HA 0.356 4.816 4.460 0.000 0.000 0.393 120 C C 1.985 177.118 174.990 0.239 0.000 1.309 120 C CA -0.091 59.117 59.018 0.316 0.000 1.801 120 C CB -1.045 26.932 27.740 0.396 0.000 2.493 120 C HN 1.045 nan 8.230 nan 0.000 0.575 121 S N 3.837 119.649 115.700 0.186 0.000 2.660 121 S HA -0.056 4.414 4.470 0.000 0.000 0.223 121 S C 1.057 175.761 174.600 0.174 0.000 0.963 121 S CA 0.473 58.762 58.200 0.148 0.000 0.932 121 S CB -0.365 62.897 63.200 0.102 0.000 0.775 121 S HN 0.957 nan 8.310 nan 0.000 0.531 122 Y N 0.846 121.144 120.300 -0.004 0.000 2.464 122 Y HA 0.201 4.751 4.550 0.000 0.000 0.288 122 Y C 1.492 177.151 175.900 -0.401 0.000 1.133 122 Y CA 0.335 58.334 58.100 -0.167 0.000 1.223 122 Y CB 0.612 39.011 38.460 -0.100 0.000 1.187 122 Y HN 0.417 nan 8.280 nan 0.000 0.539 123 H N -1.550 117.552 119.070 0.053 0.000 3.367 123 H HA 0.294 4.850 4.556 0.000 0.000 0.257 123 H C 0.962 176.378 175.328 0.146 0.000 1.201 123 H CA 0.348 56.386 56.048 -0.017 0.000 1.102 123 H CB 1.280 30.916 29.762 -0.210 0.000 1.656 123 H HN 0.336 nan 8.280 nan 0.000 0.662 124 G N 0.603 109.564 108.800 0.269 0.000 2.176 124 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 124 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 124 G C -0.538 174.558 174.900 0.327 0.000 1.024 124 G CA -0.221 45.033 45.100 0.257 0.000 0.755 124 G HN 0.216 nan 8.290 nan 0.000 0.507 125 W N 0.681 122.029 121.300 0.079 0.000 2.469 125 W HA 0.600 5.260 4.660 0.000 0.000 0.321 125 W C 0.648 177.087 176.519 -0.134 0.000 1.415 125 W CA -0.227 57.088 57.345 -0.049 0.000 1.308 125 W CB 0.235 29.708 29.460 0.020 0.000 1.368 125 W HN 0.649 nan 8.180 nan 0.000 0.546 126 A N 5.176 127.909 122.820 -0.145 0.000 2.306 126 A HA 0.771 5.092 4.320 0.000 0.000 0.314 126 A C -1.633 175.717 177.584 -0.390 0.000 1.164 126 A CA -0.344 51.624 52.037 -0.115 0.000 0.822 126 A CB 0.538 19.503 19.000 -0.058 0.000 1.130 126 A HN 0.521 nan 8.150 nan 0.000 0.496 127 Y N 0.322 120.694 120.300 0.120 0.000 2.512 127 Y HA 0.438 4.988 4.550 0.000 0.000 0.348 127 Y C 0.006 175.969 175.900 0.105 0.000 0.990 127 Y CA -1.020 57.139 58.100 0.098 0.000 1.033 127 Y CB 1.825 40.353 38.460 0.114 0.000 1.259 127 Y HN 0.868 nan 8.280 nan 0.000 0.461 128 D N 0.486 121.014 120.400 0.214 0.000 2.466 128 D HA 0.195 4.835 4.640 0.000 0.000 0.262 128 D C 1.036 177.491 176.300 0.258 0.000 1.177 128 D CA -0.582 53.509 54.000 0.152 0.000 1.035 128 D CB 0.725 41.575 40.800 0.084 0.000 1.105 128 D HN 0.591 nan 8.370 nan 0.000 0.551 129 I N -3.437 117.254 120.570 0.201 0.000 2.756 129 I HA 0.008 4.178 4.170 0.000 0.000 0.262 129 I C 1.805 178.180 176.117 0.430 0.000 1.225 129 I CA 1.005 62.514 61.300 0.349 0.000 1.472 129 I CB -0.419 37.694 38.000 0.189 0.000 1.094 129 I HN 0.350 nan 8.210 nan 0.000 0.454 130 A N 1.371 124.348 122.820 0.262 0.000 2.016 130 A HA 0.376 4.697 4.320 0.000 0.000 0.217 130 A C 2.054 179.725 177.584 0.145 0.000 1.162 130 A CA 1.026 53.197 52.037 0.223 0.000 0.662 130 A CB -0.675 18.401 19.000 0.128 0.000 0.812 130 A HN 0.838 nan 8.150 nan 0.000 0.450 131 G N -3.218 105.549 108.800 -0.055 0.000 2.159 131 G HA2 0.294 4.254 3.960 0.000 0.000 0.170 131 G HA3 0.294 4.254 3.960 0.000 0.000 0.170 131 G C 0.203 174.981 174.900 -0.204 0.000 1.007 131 G CA 0.629 45.354 45.100 -0.625 0.000 0.672 131 G HN 1.145 nan 8.290 nan 0.000 0.507 132 K N 0.281 120.685 120.400 0.006 0.000 2.205 132 K HA 0.830 5.150 4.320 0.000 0.000 0.279 132 K C 0.284 176.945 176.600 0.100 0.000 1.027 132 K CA -0.325 55.994 56.287 0.054 0.000 0.932 132 K CB 1.231 33.740 32.500 0.015 0.000 1.032 132 K HN 1.263 nan 8.250 nan 0.000 0.466 133 L N 4.019 125.277 121.223 0.059 0.000 2.530 133 L HA 0.198 4.539 4.340 0.000 0.000 0.273 133 L C 1.124 177.852 176.870 -0.236 0.000 1.141 133 L CA 0.434 55.138 54.840 -0.225 0.000 0.905 133 L CB 0.625 42.573 42.059 -0.185 0.000 1.202 133 L HN 0.603 nan 8.230 nan 0.000 0.473 134 V N 1.477 121.231 119.914 -0.266 0.000 3.570 134 V HA 0.366 4.486 4.120 0.000 0.000 0.257 134 V C 0.589 176.558 176.094 -0.209 0.000 1.272 134 V CA 0.102 62.292 62.300 -0.183 0.000 1.079 134 V CB -0.383 31.378 31.823 -0.104 0.000 0.829 134 V HN 0.863 nan 8.190 nan 0.000 0.454 135 N N 0.212 118.746 118.700 -0.277 0.000 2.478 135 N HA 0.443 5.184 4.740 0.000 0.000 0.291 135 N C -1.967 173.333 175.510 -0.350 0.000 1.090 135 N CA -0.185 52.714 53.050 -0.251 0.000 0.911 135 N CB 2.909 41.300 38.487 -0.161 0.000 1.546 135 N HN 0.084 nan 8.380 nan 0.000 0.500 136 V N 4.433 124.126 119.914 -0.369 0.000 2.357 136 V HA 0.407 4.527 4.120 0.000 0.000 0.284 136 V C -2.098 173.885 176.094 -0.185 0.000 1.018 136 V CA -1.626 60.400 62.300 -0.457 0.000 0.841 136 V CB 1.299 32.770 31.823 -0.588 0.000 0.991 136 V HN 0.606 nan 8.190 nan 0.000 0.437 137 P HA 0.164 nan 4.420 nan 0.000 0.264 137 P C -0.014 177.350 177.300 0.106 0.000 1.183 137 P CA 0.162 63.236 63.100 -0.043 0.000 0.763 137 P CB -0.041 31.738 31.700 0.131 0.000 0.807 138 F N -0.395 119.536 119.950 -0.032 0.000 3.090 138 F HA -0.237 4.291 4.527 0.000 0.000 0.282 138 F C 1.589 177.364 175.800 -0.042 0.000 0.923 138 F CA 0.827 58.809 58.000 -0.031 0.000 0.977 138 F CB -2.081 36.904 39.000 -0.024 0.000 0.954 138 F HN 0.449 nan 8.300 nan 0.000 0.695 139 E N 0.838 121.067 120.200 0.049 0.000 2.106 139 E HA -0.223 4.128 4.350 0.000 0.000 0.192 139 E C 2.420 179.052 176.600 0.054 0.000 0.984 139 E CA 1.607 58.032 56.400 0.041 0.000 0.806 139 E CB 0.089 29.794 29.700 0.009 0.000 0.750 139 E HN 0.656 nan 8.360 nan 0.000 0.458 140 K N 0.904 121.326 120.400 0.037 0.000 2.057 140 K HA -0.159 4.161 4.320 0.000 0.000 0.206 140 K C 1.806 178.436 176.600 0.050 0.000 1.050 140 K CA 1.666 57.974 56.287 0.035 0.000 0.935 140 K CB -0.717 31.793 32.500 0.016 0.000 0.715 140 K HN 0.071 nan 8.250 nan 0.000 0.439 141 E N -0.319 119.931 120.200 0.083 0.000 2.110 141 E HA 0.174 4.524 4.350 0.000 0.000 0.193 141 E C 0.817 177.442 176.600 0.041 0.000 0.988 141 E CA 1.188 57.638 56.400 0.083 0.000 0.804 141 E CB 0.085 29.881 29.700 0.160 0.000 0.745 141 E HN 0.715 nan 8.360 nan 0.000 0.458 154 D N 5.171 125.354 120.400 -0.362 0.000 2.375 154 D HA 0.364 5.004 4.640 0.000 0.000 0.247 154 D C 0.569 176.529 176.300 -0.567 0.000 1.061 154 D CA -0.371 53.374 54.000 -0.425 0.000 0.834 154 D CB 2.292 42.996 40.800 -0.160 0.000 1.247 154 D HN 0.706 nan 8.370 nan 0.000 0.489 155 K N 1.617 121.658 120.400 -0.599 0.000 2.209 155 K HA -0.073 4.247 4.320 0.000 0.000 0.204 155 K C 1.572 178.064 176.600 -0.180 0.000 1.048 155 K CA 0.900 56.930 56.287 -0.428 0.000 0.940 155 K CB 0.169 32.447 32.500 -0.371 0.000 0.729 155 K HN 0.371 nan 8.250 nan 0.000 0.451 156 A N 1.306 124.032 122.820 -0.157 0.000 2.119 156 A HA -0.136 4.184 4.320 0.000 0.000 0.217 156 A C 1.596 179.132 177.584 -0.080 0.000 1.153 156 A CA 1.160 53.142 52.037 -0.092 0.000 0.692 156 A CB -0.106 18.842 19.000 -0.087 0.000 0.799 156 A HN 0.272 nan 8.150 nan 0.000 0.458 157 E N -2.464 117.673 120.200 -0.105 0.000 2.415 157 E HA -0.024 4.326 4.350 0.000 0.000 0.197 157 E C -0.203 176.215 176.600 -0.303 0.000 1.007 157 E CA -0.006 56.268 56.400 -0.210 0.000 0.890 157 E CB 0.105 29.648 29.700 -0.262 0.000 0.891 157 E HN 0.818 nan 8.360 nan 0.000 0.496 158 W N 1.272 122.591 121.300 0.032 0.000 2.164 158 W HA 0.370 5.030 4.660 0.001 0.000 0.370 158 W C 0.364 177.040 176.519 0.263 0.000 0.747 158 W CA -0.606 56.853 57.345 0.191 0.000 2.688 158 W CB 0.997 30.665 29.460 0.347 0.000 1.826 158 W HN -0.085 nan 8.180 nan 0.000 0.721 159 G N 1.177 110.159 108.800 0.303 0.000 2.537 159 G HA2 0.632 4.593 3.960 0.000 0.000 0.323 159 G HA3 0.632 4.593 3.960 0.000 0.000 0.323 159 G C -2.518 172.494 174.900 0.186 0.000 1.207 159 G CA -1.560 43.728 45.100 0.314 0.000 0.976 159 G HN -0.287 nan 8.290 nan 0.000 0.487 160 P HA 0.096 nan 4.420 nan 0.000 0.267 160 P C -0.263 177.096 177.300 0.099 0.000 1.200 160 P CA -0.467 62.664 63.100 0.052 0.000 0.772 160 P CB 1.113 32.777 31.700 -0.060 0.000 0.855 161 L N 3.193 124.499 121.223 0.138 0.000 2.500 161 L HA 0.032 4.372 4.340 0.000 0.000 0.272 161 L C 0.591 177.669 176.870 0.347 0.000 1.149 161 L CA 0.565 55.512 54.840 0.178 0.000 0.897 161 L CB -0.275 41.832 42.059 0.079 0.000 1.178 161 L HN 0.259 nan 8.230 nan 0.000 0.473 162 Q N 3.933 123.891 119.800 0.264 0.000 2.299 162 Q HA 0.566 4.907 4.340 0.000 0.000 0.246 162 Q C -0.387 175.752 176.000 0.231 0.000 0.935 162 Q CA -0.082 55.869 55.803 0.247 0.000 0.887 162 Q CB 1.575 30.409 28.738 0.160 0.000 1.223 162 Q HN 0.815 nan 8.270 nan 0.000 0.439 163 A N 2.344 125.193 122.820 0.049 0.000 2.350 163 A HA 0.610 4.930 4.320 0.000 0.000 0.318 163 A C -0.506 177.021 177.584 -0.094 0.000 1.132 163 A CA -0.773 51.172 52.037 -0.152 0.000 0.811 163 A CB 0.961 19.532 19.000 -0.715 0.000 1.313 163 A HN 0.676 nan 8.150 nan 0.000 0.454 164 R N 0.273 120.697 120.500 -0.127 0.000 2.316 164 R HA 0.402 4.742 4.340 0.000 0.000 0.314 164 R C -0.999 175.373 176.300 0.119 0.000 1.069 164 R CA -0.122 55.978 56.100 0.000 0.000 0.959 164 R CB 0.546 30.833 30.300 -0.022 0.000 0.987 164 R HN 0.403 nan 8.270 nan 0.000 0.446 165 V N 2.287 122.303 119.914 0.169 0.000 2.394 165 V HA 0.660 4.780 4.120 0.000 0.000 0.282 165 V C 0.065 176.291 176.094 0.219 0.000 1.031 165 V CA -0.762 61.656 62.300 0.196 0.000 0.881 165 V CB 1.450 33.327 31.823 0.090 0.000 0.982 165 V HN 0.890 nan 8.190 nan 0.000 0.451 166 A N 3.304 126.250 122.820 0.210 0.000 2.408 166 A HA 0.771 5.091 4.320 0.000 0.000 0.295 166 A C -0.234 177.374 177.584 0.039 0.000 1.040 166 A CA -0.538 51.489 52.037 -0.017 0.000 0.707 166 A CB 1.543 20.287 19.000 -0.426 0.000 1.235 166 A HN 0.711 nan 8.150 nan 0.000 0.418 167 T N 1.387 115.965 114.554 0.040 0.000 2.829 167 T HA 0.478 4.828 4.350 0.000 0.000 0.282 167 T C -0.947 173.823 174.700 0.117 0.000 0.990 167 T CA 0.033 62.191 62.100 0.098 0.000 1.028 167 T CB 0.806 69.683 68.868 0.017 0.000 0.951 167 T HN 0.512 nan 8.240 nan 0.000 0.460 168 Y N 2.713 123.060 120.300 0.078 0.000 2.712 168 Y HA 0.320 4.870 4.550 0.000 0.000 0.328 168 Y C 0.401 176.325 175.900 0.040 0.000 0.995 168 Y CA -0.808 57.310 58.100 0.029 0.000 1.283 168 Y CB 0.124 38.587 38.460 0.004 0.000 1.092 168 Y HN 0.779 nan 8.280 nan 0.000 0.519 169 K N 4.304 124.498 120.400 -0.344 0.000 3.077 169 K HA -0.272 4.048 4.320 0.000 0.000 0.264 169 K C 0.922 177.443 176.600 -0.132 0.000 1.008 169 K CA 0.923 57.033 56.287 -0.295 0.000 0.740 169 K CB -1.566 30.662 32.500 -0.454 0.000 1.273 169 K HN 1.183 nan 8.250 nan 0.000 0.477 170 G N -0.410 108.286 108.800 -0.173 0.000 2.424 170 G HA2 -0.278 3.682 3.960 0.000 0.000 0.207 170 G HA3 -0.278 3.682 3.960 0.000 0.000 0.207 170 G C 0.087 174.707 174.900 -0.466 0.000 1.061 170 G CA -0.108 44.719 45.100 -0.456 0.000 0.657 170 G HN 0.167 nan 8.290 nan 0.000 0.508 171 L N 2.534 123.732 121.223 -0.041 0.000 2.433 171 L HA 0.424 4.764 4.340 0.000 0.000 0.275 171 L C 0.548 177.457 176.870 0.065 0.000 1.128 171 L CA -0.456 54.428 54.840 0.073 0.000 0.875 171 L CB 1.250 43.439 42.059 0.217 0.000 1.171 171 L HN 0.088 nan 8.230 nan 0.000 0.463 172 V N 5.028 124.904 119.914 -0.063 0.000 2.432 172 V HA 0.246 4.366 4.120 0.000 0.000 0.271 172 V C 0.076 176.099 176.094 -0.119 0.000 1.046 172 V CA -0.105 62.186 62.300 -0.015 0.000 0.945 172 V CB 0.538 32.341 31.823 -0.033 0.000 0.992 172 V HN 0.347 nan 8.190 nan 0.000 0.471 173 F N 2.456 122.454 119.950 0.081 0.000 2.541 173 F HA 0.873 5.401 4.527 0.000 0.000 0.331 173 F C 0.426 176.367 175.800 0.235 0.000 1.057 173 F CA -0.557 57.540 58.000 0.161 0.000 0.975 173 F CB 1.901 41.001 39.000 0.167 0.000 1.246 173 F HN 0.566 nan 8.300 nan 0.000 0.484 174 A N 1.711 124.784 122.820 0.422 0.000 2.572 174 A HA 0.687 5.007 4.320 0.000 0.000 0.295 174 A C -1.698 175.734 177.584 -0.254 0.000 1.072 174 A CA -0.627 51.478 52.037 0.113 0.000 0.691 174 A CB 1.896 20.794 19.000 -0.170 0.000 1.291 174 A HN 0.648 nan 8.150 nan 0.000 0.404 175 N N 0.406 118.690 118.700 -0.693 0.000 2.287 175 N HA 0.295 5.035 4.740 0.000 0.000 0.289 175 N C -0.333 174.817 175.510 -0.600 0.000 1.066 175 N CA -0.527 51.971 53.050 -0.919 0.000 0.841 175 N CB 1.326 38.715 38.487 -1.831 0.000 1.599 175 N HN 0.720 nan 8.380 nan 0.000 0.476 176 W N 0.278 121.427 121.300 -0.251 0.000 2.453 176 W HA 0.101 4.762 4.660 0.000 0.000 0.289 176 W C 0.694 177.140 176.519 -0.122 0.000 1.215 176 W CA -0.162 57.100 57.345 -0.139 0.000 1.297 176 W CB 0.216 29.628 29.460 -0.081 0.000 1.113 176 W HN 0.419 nan 8.180 nan 0.000 0.551 177 D N 0.697 121.145 120.400 0.079 0.000 2.343 177 D HA 0.014 4.654 4.640 0.000 0.000 0.255 177 D C 1.175 177.466 176.300 -0.015 0.000 1.187 177 D CA 0.101 54.154 54.000 0.089 0.000 0.875 177 D CB 1.714 42.652 40.800 0.230 0.000 1.136 177 D HN 0.014 nan 8.370 nan 0.000 0.469 178 V N 1.470 121.402 119.914 0.031 0.000 3.573 178 V HA 0.026 4.147 4.120 0.000 0.000 0.270 178 V C 1.243 177.332 176.094 -0.008 0.000 1.221 178 V CA 0.780 63.083 62.300 0.006 0.000 1.163 178 V CB -0.403 31.438 31.823 0.030 0.000 0.847 178 V HN 0.479 nan 8.190 nan 0.000 0.468 179 Q N 0.498 120.298 119.800 0.001 0.000 2.217 179 Q HA 0.514 4.854 4.340 0.000 0.000 0.217 179 Q C 0.960 176.721 176.000 -0.397 0.000 0.844 179 Q CA 0.341 56.119 55.803 -0.042 0.000 0.957 179 Q CB 1.208 30.031 28.738 0.141 0.000 1.127 179 Q HN 0.740 nan 8.270 nan 0.000 0.503 180 A N 2.356 124.872 122.820 -0.506 0.000 2.351 180 A HA 0.412 4.732 4.320 0.000 0.000 0.257 180 A C -2.265 174.988 177.584 -0.551 0.000 1.087 180 A CA -1.046 50.382 52.037 -1.015 0.000 0.798 180 A CB -0.130 18.565 19.000 -0.508 0.000 1.033 180 A HN -0.056 nan 8.150 nan 0.000 0.488 181 P HA 0.150 nan 4.420 nan 0.000 0.268 181 P C -0.655 176.757 177.300 0.188 0.000 1.208 181 P CA 0.006 63.025 63.100 -0.135 0.000 0.777 181 P CB 0.279 31.921 31.700 -0.095 0.000 0.875 182 D N 1.001 121.455 120.400 0.089 0.000 2.368 182 D HA -0.038 4.602 4.640 0.000 0.000 0.240 182 D C 1.124 177.328 176.300 -0.161 0.000 1.169 182 D CA -0.443 53.590 54.000 0.055 0.000 0.906 182 D CB 0.194 40.980 40.800 -0.022 0.000 1.187 182 D HN 0.097 nan 8.370 nan 0.000 0.435 183 L N 0.414 121.262 121.223 -0.625 0.000 2.043 183 L HA -0.223 4.117 4.340 0.000 0.000 0.212 183 L C 1.983 178.599 176.870 -0.424 0.000 1.075 183 L CA 1.884 56.149 54.840 -0.959 0.000 0.752 183 L CB -0.736 40.669 42.059 -1.089 0.000 0.891 183 L HN 0.459 nan 8.230 nan 0.000 0.432 184 E N -0.705 119.344 120.200 -0.252 0.000 2.058 184 E HA -0.199 4.151 4.350 0.000 0.000 0.194 184 E C 2.062 178.615 176.600 -0.079 0.000 0.997 184 E CA 2.049 58.368 56.400 -0.135 0.000 0.801 184 E CB -0.796 28.864 29.700 -0.066 0.000 0.746 184 E HN 0.584 nan 8.360 nan 0.000 0.450 185 T N 0.790 115.315 114.554 -0.048 0.000 2.746 185 T HA -0.184 4.166 4.350 0.000 0.000 0.267 185 T C 1.824 176.572 174.700 0.080 0.000 1.039 185 T CA 1.321 63.410 62.100 -0.018 0.000 1.142 185 T CB -0.600 68.230 68.868 -0.062 0.000 0.866 185 T HN 0.218 nan 8.240 nan 0.000 0.444 186 Y N 1.718 122.031 120.300 0.022 0.000 2.207 186 Y HA -0.073 4.477 4.550 0.000 0.000 0.287 186 Y C 1.928 177.993 175.900 0.275 0.000 1.156 186 Y CA 1.121 59.392 58.100 0.285 0.000 1.182 186 Y CB -0.383 38.221 38.460 0.240 0.000 0.979 186 Y HN 0.135 nan 8.280 nan 0.000 0.521 187 L N -1.104 120.148 121.223 0.049 0.000 2.127 187 L HA 0.124 4.464 4.340 0.000 0.000 0.203 187 L C 2.053 178.900 176.870 -0.039 0.000 1.080 187 L CA 0.528 55.253 54.840 -0.191 0.000 0.768 187 L CB -1.196 40.620 42.059 -0.405 0.000 0.924 187 L HN 0.446 nan 8.230 nan 0.000 0.444 188 G N 1.625 110.444 108.800 0.030 0.000 2.611 188 G HA2 -0.420 3.540 3.960 0.000 0.000 0.301 188 G HA3 -0.420 3.540 3.960 0.000 0.000 0.301 188 G C 0.439 175.410 174.900 0.118 0.000 1.233 188 G CA 0.471 45.632 45.100 0.102 0.000 0.993 188 G HN 0.525 nan 8.290 nan 0.000 0.553 189 D N 1.421 121.951 120.400 0.216 0.000 2.352 189 D HA 0.381 5.021 4.640 0.000 0.000 0.232 189 D C 1.826 178.312 176.300 0.309 0.000 1.055 189 D CA 1.433 55.591 54.000 0.264 0.000 0.891 189 D CB -0.415 40.597 40.800 0.353 0.000 0.897 189 D HN 1.011 nan 8.370 nan 0.000 0.529 190 A N 0.246 123.230 122.820 0.273 0.000 2.238 190 A HA 0.117 4.437 4.320 0.000 0.000 0.210 190 A C 2.169 179.832 177.584 0.132 0.000 1.179 190 A CA -0.180 52.014 52.037 0.261 0.000 0.827 190 A CB -0.234 18.890 19.000 0.206 0.000 0.856 190 A HN 0.061 nan 8.150 nan 0.000 0.488 191 R N 0.228 120.746 120.500 0.030 0.000 2.081 191 R HA -0.097 4.243 4.340 0.000 0.000 0.235 191 R C -0.907 175.439 176.300 0.077 0.000 1.131 191 R CA 1.790 57.892 56.100 0.005 0.000 0.960 191 R CB -1.265 29.051 30.300 0.026 0.000 0.856 191 R HN 0.354 nan 8.270 nan 0.000 0.436 192 P HA -0.146 nan 4.420 nan 0.000 0.221 192 P C 0.342 177.418 177.300 -0.373 0.000 1.145 192 P CA 1.312 64.266 63.100 -0.243 0.000 0.795 192 P CB 0.012 31.449 31.700 -0.437 0.000 0.775 193 Y N -1.916 118.292 120.300 -0.153 0.000 2.448 193 Y HA 0.108 4.659 4.550 0.000 0.000 0.289 193 Y C 2.339 178.264 175.900 0.041 0.000 1.114 193 Y CA 0.654 58.667 58.100 -0.145 0.000 1.235 193 Y CB -0.781 37.558 38.460 -0.203 0.000 1.045 193 Y HN -0.140 nan 8.280 nan 0.000 0.554 194 M N -0.498 119.254 119.600 0.253 0.000 2.349 194 M HA -0.123 4.357 4.480 0.000 0.000 0.266 194 M C 0.820 177.235 176.300 0.191 0.000 1.076 194 M CA 1.155 56.631 55.300 0.294 0.000 1.126 194 M CB -0.052 32.753 32.600 0.341 0.000 1.392 194 M HN 0.082 nan 8.290 nan 0.000 0.440 195 D N 0.204 120.680 120.400 0.127 0.000 2.277 195 D HA -0.056 4.585 4.640 0.000 0.000 0.208 195 D C 2.091 178.375 176.300 -0.026 0.000 0.962 195 D CA 0.851 54.875 54.000 0.039 0.000 0.865 195 D CB -0.116 40.684 40.800 0.000 0.000 0.939 195 D HN 0.122 nan 8.370 nan 0.000 0.510 196 V N 0.831 120.727 119.914 -0.029 0.000 2.453 196 V HA -0.229 3.892 4.120 0.000 0.000 0.252 196 V C 2.224 178.368 176.094 0.084 0.000 1.068 196 V CA 1.454 63.743 62.300 -0.018 0.000 1.070 196 V CB -0.290 31.542 31.823 0.015 0.000 0.664 196 V HN 0.271 nan 8.190 nan 0.000 0.461 197 M N -1.627 118.034 119.600 0.102 0.000 2.657 197 M HA 0.180 4.660 4.480 0.000 0.000 0.262 197 M C 1.609 177.929 176.300 0.033 0.000 1.213 197 M CA 1.149 56.515 55.300 0.110 0.000 1.182 197 M CB 0.423 33.046 32.600 0.038 0.000 1.303 197 M HN 0.227 nan 8.290 nan 0.000 0.501 198 L N -0.664 120.566 121.223 0.010 0.000 2.585 198 L HA 0.131 4.471 4.340 0.000 0.000 0.226 198 L C 0.323 177.172 176.870 -0.036 0.000 1.113 198 L CA 0.287 55.122 54.840 -0.009 0.000 0.876 198 L CB 0.237 42.295 42.059 -0.001 0.000 1.072 198 L HN 0.159 nan 8.230 nan 0.000 0.468 199 D N -0.839 119.535 120.400 -0.042 0.000 2.650 199 D HA 0.109 4.749 4.640 0.000 0.000 0.265 199 D C 1.631 177.888 176.300 -0.072 0.000 1.339 199 D CA 0.027 53.991 54.000 -0.061 0.000 0.816 199 D CB 0.433 41.197 40.800 -0.060 0.000 1.091 199 D HN -0.083 nan 8.370 nan 0.000 0.483 200 R N -0.597 119.861 120.500 -0.070 0.000 2.193 200 R HA 0.103 4.443 4.340 0.000 0.000 0.213 200 R C 0.467 176.719 176.300 -0.080 0.000 1.055 200 R CA 0.961 56.998 56.100 -0.104 0.000 0.995 200 R CB 0.205 30.437 30.300 -0.114 0.000 0.893 200 R HN 0.213 nan 8.270 nan 0.000 0.459 201 T N -3.278 111.251 114.554 -0.043 0.000 2.903 201 T HA 0.273 4.624 4.350 0.000 0.000 0.299 201 T C -2.312 172.372 174.700 -0.027 0.000 1.093 201 T CA -1.912 60.170 62.100 -0.029 0.000 1.002 201 T CB 2.439 71.308 68.868 0.002 0.000 1.127 201 T HN -0.257 nan 8.240 nan 0.000 0.488 202 P HA -0.062 nan 4.420 nan 0.000 0.218 202 P C 1.484 178.773 177.300 -0.019 0.000 1.148 202 P CA 1.181 64.266 63.100 -0.025 0.000 0.822 202 P CB -0.278 31.409 31.700 -0.022 0.000 0.784 203 A N -0.680 122.135 122.820 -0.008 0.000 2.014 203 A HA 0.326 4.646 4.320 0.000 0.000 0.218 203 A C 1.498 179.084 177.584 0.003 0.000 1.163 203 A CA 1.576 53.613 52.037 -0.001 0.000 0.652 203 A CB -1.218 17.788 19.000 0.009 0.000 0.808 203 A HN 0.401 nan 8.150 nan 0.000 0.449 204 G N -1.534 107.267 108.800 0.001 0.000 2.503 204 G HA2 0.017 3.977 3.960 0.000 0.000 0.235 204 G HA3 0.017 3.977 3.960 0.000 0.000 0.235 204 G C 0.230 175.146 174.900 0.027 0.000 1.179 204 G CA 0.561 45.665 45.100 0.008 0.000 0.944 204 G HN 1.620 nan 8.290 nan 0.000 0.580 205 T N -2.959 111.633 114.554 0.064 0.000 2.926 205 T HA 0.811 5.161 4.350 0.000 0.000 0.289 205 T C -0.731 173.971 174.700 0.002 0.000 1.054 205 T CA 0.004 62.119 62.100 0.024 0.000 1.015 205 T CB 2.099 70.974 68.868 0.012 0.000 1.167 205 T HN 2.136 nan 8.240 nan 0.000 0.526 206 V N 0.202 120.011 119.914 -0.176 0.000 2.733 206 V HA 0.740 4.861 4.120 0.000 0.000 0.306 206 V C -0.479 175.385 176.094 -0.384 0.000 1.084 206 V CA -0.758 61.390 62.300 -0.254 0.000 0.905 206 V CB 1.449 33.216 31.823 -0.093 0.000 1.010 206 V HN 1.490 nan 8.190 nan 0.000 0.424 207 A N 7.219 129.721 122.820 -0.529 0.000 2.409 207 A HA 0.626 4.946 4.320 0.000 0.000 0.267 207 A C 0.044 177.512 177.584 -0.192 0.000 1.127 207 A CA -0.232 51.589 52.037 -0.359 0.000 0.795 207 A CB -0.092 18.516 19.000 -0.654 0.000 1.061 207 A HN 0.863 nan 8.150 nan 0.000 0.502 208 I N 2.511 123.049 120.570 -0.052 0.000 2.648 208 I HA 0.139 4.309 4.170 0.000 0.000 0.284 208 I C 1.519 177.653 176.117 0.029 0.000 1.153 208 I CA 0.155 61.454 61.300 -0.001 0.000 1.426 208 I CB 0.444 38.472 38.000 0.048 0.000 1.381 208 I HN 0.780 nan 8.210 nan 0.000 0.571 209 G N 4.198 113.008 108.800 0.017 0.000 2.464 209 G HA2 0.378 4.338 3.960 0.000 0.000 0.231 209 G HA3 0.378 4.338 3.960 0.000 0.000 0.231 209 G C 0.365 175.316 174.900 0.085 0.000 1.267 209 G CA 0.377 45.501 45.100 0.040 0.000 0.863 209 G HN 1.218 nan 8.290 nan 0.000 0.559 210 G N 0.209 109.069 108.800 0.100 0.000 2.785 210 G HA2 0.208 4.168 3.960 0.000 0.000 0.686 210 G HA3 0.208 4.168 3.960 0.000 0.000 0.686 210 G C -0.511 174.477 174.900 0.147 0.000 1.155 210 G CA 0.060 45.218 45.100 0.096 0.000 0.760 210 G HN 1.361 nan 8.290 nan 0.000 0.624 211 M N 1.810 121.462 119.600 0.086 0.000 2.151 211 M HA 0.495 4.975 4.480 0.000 0.000 0.290 211 M C 0.135 176.467 176.300 0.052 0.000 0.965 211 M CA -0.689 54.670 55.300 0.099 0.000 0.930 211 M CB 1.304 33.899 32.600 -0.008 0.000 1.560 211 M HN 0.662 nan 8.290 nan 0.000 0.438 212 Q N 4.142 124.047 119.800 0.175 0.000 2.332 212 Q HA 0.304 4.644 4.340 0.000 0.000 0.263 212 Q C -1.107 175.013 176.000 0.200 0.000 0.979 212 Q CA 0.320 56.276 55.803 0.256 0.000 0.885 212 Q CB 0.889 29.907 28.738 0.467 0.000 1.218 212 Q HN 0.493 nan 8.270 nan 0.000 0.405 213 K N 2.948 123.451 120.400 0.171 0.000 2.578 213 K HA 0.459 4.779 4.320 0.000 0.000 0.250 213 K C -1.453 175.349 176.600 0.336 0.000 0.955 213 K CA -0.518 55.765 56.287 -0.007 0.000 0.825 213 K CB 1.250 33.477 32.500 -0.455 0.000 1.151 213 K HN 0.620 nan 8.250 nan 0.000 0.432 214 W N 0.218 121.594 121.300 0.127 0.000 3.038 214 W HA 0.715 5.376 4.660 0.000 0.000 0.347 214 W C -1.700 174.952 176.519 0.222 0.000 1.219 214 W CA -1.100 56.338 57.345 0.154 0.000 1.142 214 W CB 0.583 30.129 29.460 0.144 0.000 1.484 214 W HN 0.054 nan 8.180 nan 0.000 0.586 215 V N 2.606 122.741 119.914 0.368 0.000 2.483 215 V HA 0.457 4.577 4.120 0.000 0.000 0.297 215 V C -0.451 175.821 176.094 0.297 0.000 1.027 215 V CA -0.889 61.556 62.300 0.242 0.000 0.855 215 V CB 1.172 33.109 31.823 0.190 0.000 0.995 215 V HN 0.508 nan 8.190 nan 0.000 0.424 216 I N 6.709 127.441 120.570 0.270 0.000 2.406 216 I HA 0.408 4.579 4.170 0.000 0.000 0.290 216 I C -2.347 173.897 176.117 0.211 0.000 0.999 216 I CA -2.127 59.348 61.300 0.293 0.000 1.124 216 I CB 2.664 40.917 38.000 0.421 0.000 1.289 216 I HN 0.401 nan 8.210 nan 0.000 0.441 217 P HA 0.107 nan 4.420 nan 0.000 0.256 217 P C -0.729 176.642 177.300 0.119 0.000 1.688 217 P CA -0.065 63.106 63.100 0.118 0.000 1.162 217 P CB -0.228 31.525 31.700 0.088 0.000 1.870 218 C N 0.767 120.147 119.300 0.133 0.000 3.312 218 C HA 0.463 4.923 4.460 0.000 0.000 0.332 218 C C -0.247 174.823 174.990 0.134 0.000 1.340 218 C CA -1.174 57.922 59.018 0.129 0.000 1.265 218 C CB 1.098 28.918 27.740 0.133 0.000 1.563 218 C HN 0.390 nan 8.230 nan 0.000 0.471 219 N N 1.495 120.311 118.700 0.193 0.000 2.479 219 N HA 0.053 4.794 4.740 0.000 0.000 0.257 219 N C 1.210 176.668 175.510 -0.086 0.000 1.232 219 N CA 0.434 53.522 53.050 0.063 0.000 0.920 219 N CB 0.674 39.136 38.487 -0.041 0.000 1.105 219 N HN 1.007 nan 8.380 nan 0.000 0.444 220 W N 4.365 125.627 121.300 -0.063 0.000 2.421 220 W HA -0.051 4.609 4.660 0.000 0.000 0.270 220 W C 0.720 177.027 176.519 -0.354 0.000 1.233 220 W CA 0.203 57.441 57.345 -0.179 0.000 1.226 220 W CB -0.427 29.070 29.460 0.060 0.000 1.121 220 W HN 0.510 nan 8.180 nan 0.000 0.579 221 K N 0.203 119.999 120.400 -1.007 0.000 2.228 221 K HA -0.045 4.275 4.320 0.000 0.000 0.202 221 K C 1.872 178.056 176.600 -0.694 0.000 1.051 221 K CA 1.211 56.887 56.287 -1.019 0.000 0.960 221 K CB -0.578 31.219 32.500 -1.173 0.000 0.743 221 K HN 0.083 nan 8.250 nan 0.000 0.458 222 F N 1.052 120.628 119.950 -0.624 0.000 2.146 222 F HA -0.193 4.334 4.527 0.000 0.000 0.298 222 F C 2.522 177.692 175.800 -1.050 0.000 1.096 222 F CA 1.021 58.547 58.000 -0.790 0.000 1.275 222 F CB -0.196 38.214 39.000 -0.985 0.000 1.008 222 F HN 0.036 nan 8.300 nan 0.000 0.480 223 A N -0.185 121.903 122.820 -1.221 0.000 1.930 223 A HA 0.060 4.380 4.320 0.000 0.000 0.215 223 A C 2.291 179.318 177.584 -0.928 0.000 1.176 223 A CA 1.289 52.358 52.037 -1.614 0.000 0.632 223 A CB -1.074 16.382 19.000 -2.574 0.000 0.819 223 A HN 0.289 nan 8.150 nan 0.000 0.445 224 A N -0.300 122.076 122.820 -0.740 0.000 1.873 224 A HA -0.151 4.169 4.320 0.000 0.000 0.215 224 A C 2.063 179.621 177.584 -0.043 0.000 1.186 224 A CA 1.644 53.570 52.037 -0.185 0.000 0.616 224 A CB -0.499 18.485 19.000 -0.025 0.000 0.823 224 A HN 0.594 nan 8.150 nan 0.000 0.442 225 E N -0.436 119.655 120.200 -0.181 0.000 2.106 225 E HA -0.257 4.093 4.350 0.000 0.000 0.192 225 E C 2.190 178.789 176.600 -0.002 0.000 0.984 225 E CA 1.317 57.649 56.400 -0.113 0.000 0.806 225 E CB -0.179 29.438 29.700 -0.139 0.000 0.750 225 E HN 0.762 nan 8.360 nan 0.000 0.458 226 Q N -0.566 119.236 119.800 0.004 0.000 2.084 226 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 226 Q C 1.834 177.840 176.000 0.009 0.000 0.978 226 Q CA 1.458 57.274 55.803 0.022 0.000 0.844 226 Q CB -0.111 28.677 28.738 0.083 0.000 0.898 226 Q HN 0.273 nan 8.270 nan 0.000 0.426 227 F N -0.509 119.461 119.950 0.034 0.000 2.456 227 F HA -0.110 4.417 4.527 0.000 0.000 0.298 227 F C 2.476 178.382 175.800 0.176 0.000 1.104 227 F CA 0.501 58.570 58.000 0.116 0.000 1.435 227 F CB -0.519 38.633 39.000 0.254 0.000 1.078 227 F HN 0.302 nan 8.300 nan 0.000 0.546 228 C N -0.487 118.974 119.300 0.268 0.000 2.489 228 C HA -0.062 4.398 4.460 0.000 0.000 0.279 228 C C 2.544 177.673 174.990 0.232 0.000 1.266 228 C CA 1.733 60.874 59.018 0.206 0.000 1.707 228 C CB -0.998 26.802 27.740 0.100 0.000 2.059 228 C HN 0.501 nan 8.230 nan 0.000 0.481 229 S N -2.148 113.638 115.700 0.143 0.000 2.820 229 S HA 0.155 4.626 4.470 0.000 0.000 0.265 229 S C -0.208 174.433 174.600 0.068 0.000 1.043 229 S CA 0.044 58.340 58.200 0.159 0.000 1.245 229 S CB -0.377 62.856 63.200 0.054 0.000 1.187 229 S HN 0.530 nan 8.310 nan 0.000 0.673 230 D N 1.818 122.147 120.400 -0.119 0.000 2.767 230 D HA 0.325 4.965 4.640 0.000 0.000 0.241 230 D C 0.687 176.980 176.300 -0.012 0.000 1.187 230 D CA -0.226 53.771 54.000 -0.004 0.000 0.999 230 D CB 0.634 41.454 40.800 0.034 0.000 1.042 230 D HN 0.316 nan 8.370 nan 0.000 0.510 231 M N 1.547 121.181 119.600 0.057 0.000 2.419 231 M HA -0.041 4.439 4.480 0.000 0.000 0.264 231 M C 1.380 177.956 176.300 0.459 0.000 1.082 231 M CA 0.964 56.371 55.300 0.178 0.000 1.119 231 M CB -0.331 32.295 32.600 0.044 0.000 1.398 231 M HN 0.379 nan 8.290 nan 0.000 0.453 232 Y N 0.253 120.768 120.300 0.358 0.000 2.081 232 Y HA -0.423 4.127 4.550 0.000 0.000 0.280 232 Y C 2.743 178.733 175.900 0.149 0.000 1.163 232 Y CA 2.294 60.541 58.100 0.246 0.000 1.135 232 Y CB -0.378 38.181 38.460 0.165 0.000 0.970 232 Y HN 0.560 nan 8.280 nan 0.000 0.498 233 H N -0.636 118.507 119.070 0.121 0.000 2.387 233 H HA -0.098 4.458 4.556 0.000 0.000 0.299 233 H C 1.990 177.395 175.328 0.127 0.000 1.090 233 H CA 1.424 57.496 56.048 0.041 0.000 1.332 233 H CB -0.687 29.142 29.762 0.112 0.000 1.386 233 H HN 0.420 nan 8.280 nan 0.000 0.516 234 A N 0.815 123.310 122.820 -0.541 0.000 2.014 234 A HA 0.097 4.417 4.320 0.000 0.000 0.218 234 A C 2.518 180.138 177.584 0.059 0.000 1.163 234 A CA 1.022 52.886 52.037 -0.288 0.000 0.652 234 A CB -0.749 18.147 19.000 -0.174 0.000 0.808 234 A HN 0.596 nan 8.150 nan 0.000 0.449 235 G N -1.202 107.682 108.800 0.141 0.000 3.434 235 G HA2 0.343 4.303 3.960 0.000 0.000 0.258 235 G HA3 0.343 4.303 3.960 0.000 0.000 0.258 235 G C 0.828 175.667 174.900 -0.100 0.000 1.128 235 G CA 1.029 46.229 45.100 0.167 0.000 0.792 235 G HN 0.570 nan 8.290 nan 0.000 0.539 236 T N -3.003 111.448 114.554 -0.171 0.000 2.995 236 T HA 0.179 4.529 4.350 0.000 0.000 0.170 236 T C 1.948 176.563 174.700 -0.142 0.000 0.844 236 T CA 1.425 63.379 62.100 -0.243 0.000 1.137 236 T CB 0.283 68.879 68.868 -0.454 0.000 2.193 236 T HN 0.076 nan 8.240 nan 0.000 0.384 237 T N -1.479 112.990 114.554 -0.142 0.000 2.964 237 T HA 0.191 4.541 4.350 0.000 0.000 0.250 237 T C 1.959 176.592 174.700 -0.112 0.000 0.982 237 T CA 0.692 62.727 62.100 -0.108 0.000 0.959 237 T CB -0.694 68.109 68.868 -0.109 0.000 1.141 237 T HN 0.352 nan 8.240 nan 0.000 0.494 238 T N 1.849 116.323 114.554 -0.133 0.000 2.665 238 T HA -0.130 4.220 4.350 0.000 0.000 0.268 238 T C 1.048 175.530 174.700 -0.363 0.000 1.035 238 T CA 1.425 63.378 62.100 -0.246 0.000 1.151 238 T CB -0.387 68.356 68.868 -0.209 0.000 0.862 238 T HN 0.531 nan 8.240 nan 0.000 0.438 239 H N 0.199 119.262 119.070 -0.012 0.000 2.469 239 H HA 0.382 4.939 4.556 0.000 0.000 0.286 239 H C 1.492 176.801 175.328 -0.033 0.000 1.106 239 H CA -0.213 55.848 56.048 0.022 0.000 1.055 239 H CB -0.061 29.846 29.762 0.241 0.000 1.618 239 H HN 0.268 nan 8.280 nan 0.000 0.559 240 L N 0.708 121.932 121.223 0.003 0.000 2.046 240 L HA -0.192 4.148 4.340 0.000 0.000 0.208 240 L C 2.475 179.302 176.870 -0.072 0.000 1.077 240 L CA 1.818 56.644 54.840 -0.025 0.000 0.747 240 L CB -0.222 41.810 42.059 -0.046 0.000 0.896 240 L HN 0.277 nan 8.230 nan 0.000 0.432 241 S N -0.856 114.776 115.700 -0.113 0.000 2.489 241 S HA -0.025 4.445 4.470 0.000 0.000 0.228 241 S C 1.975 176.414 174.600 -0.269 0.000 0.995 241 S CA 0.539 58.645 58.200 -0.156 0.000 0.934 241 S CB -0.457 62.659 63.200 -0.141 0.000 0.771 241 S HN 0.415 nan 8.310 nan 0.000 0.522 242 G N 1.838 110.410 108.800 -0.379 0.000 2.394 242 G HA2 -0.016 3.944 3.960 0.000 0.000 0.215 242 G HA3 -0.016 3.944 3.960 0.000 0.000 0.215 242 G C 1.262 175.654 174.900 -0.846 0.000 1.165 242 G CA 0.732 45.241 45.100 -0.986 0.000 0.784 242 G HN 0.507 nan 8.290 nan 0.000 0.535 243 I N 0.092 120.502 120.570 -0.268 0.000 2.315 243 I HA -0.021 4.150 4.170 0.000 0.000 0.248 243 I C 2.419 178.496 176.117 -0.066 0.000 1.117 243 I CA 0.431 61.722 61.300 -0.015 0.000 1.404 243 I CB -0.124 37.927 38.000 0.086 0.000 1.071 243 I HN 0.122 nan 8.210 nan 0.000 0.419 244 L N 0.557 121.717 121.223 -0.104 0.000 2.191 244 L HA -0.072 4.268 4.340 0.000 0.000 0.212 244 L C 2.359 179.169 176.870 -0.100 0.000 1.103 244 L CA 1.813 56.602 54.840 -0.086 0.000 0.769 244 L CB -0.787 41.220 42.059 -0.086 0.000 0.908 244 L HN 0.224 nan 8.230 nan 0.000 0.438 245 A N -1.169 121.558 122.820 -0.155 0.000 2.172 245 A HA 0.098 4.418 4.320 0.000 0.000 0.216 245 A C 2.097 179.623 177.584 -0.097 0.000 1.154 245 A CA 1.103 53.052 52.037 -0.147 0.000 0.701 245 A CB -0.916 17.952 19.000 -0.219 0.000 0.789 245 A HN 0.492 nan 8.150 nan 0.000 0.465 246 G N -1.321 107.440 108.800 -0.064 0.000 3.020 246 G HA2 0.373 4.333 3.960 0.000 0.000 0.217 246 G HA3 0.373 4.333 3.960 0.000 0.000 0.217 246 G C 0.351 175.248 174.900 -0.004 0.000 1.144 246 G CA -0.038 45.055 45.100 -0.011 0.000 0.760 246 G HN 0.429 nan 8.290 nan 0.000 0.548 247 I N 1.918 122.478 120.570 -0.017 0.000 2.336 247 I HA 0.390 4.560 4.170 0.000 0.000 0.292 247 I C -2.078 174.029 176.117 -0.017 0.000 0.991 247 I CA -2.540 58.754 61.300 -0.011 0.000 1.227 247 I CB 1.817 39.812 38.000 -0.009 0.000 1.366 247 I HN -0.145 nan 8.210 nan 0.000 0.466 248 P HA -0.012 nan 4.420 nan 0.000 0.264 248 P C -2.055 175.235 177.300 -0.016 0.000 1.173 248 P CA -0.693 62.399 63.100 -0.013 0.000 0.761 248 P CB -0.107 31.589 31.700 -0.007 0.000 0.794 249 P HA -0.165 nan 4.420 nan 0.000 0.221 249 P C 0.884 178.174 177.300 -0.017 0.000 1.145 249 P CA 1.329 64.417 63.100 -0.021 0.000 0.795 249 P CB 0.291 31.978 31.700 -0.021 0.000 0.775 250 E N -0.355 119.837 120.200 -0.013 0.000 2.274 250 E HA -0.001 4.349 4.350 0.000 0.000 0.194 250 E C 1.313 177.907 176.600 -0.010 0.000 0.996 250 E CA 0.685 57.078 56.400 -0.011 0.000 0.840 250 E CB -0.375 29.321 29.700 -0.008 0.000 0.772 250 E HN 0.462 nan 8.360 nan 0.000 0.491 251 M N -0.353 119.240 119.600 -0.011 0.000 2.591 251 M HA 0.446 4.926 4.480 0.000 0.000 0.306 251 M C -0.637 175.654 176.300 -0.015 0.000 1.190 251 M CA -1.021 54.272 55.300 -0.011 0.000 0.889 251 M CB 2.301 34.897 32.600 -0.007 0.000 1.728 251 M HN -0.236 nan 8.290 nan 0.000 0.458 252 D N 2.352 122.743 120.400 -0.015 0.000 2.509 252 D HA 0.291 4.931 4.640 0.000 0.000 0.275 252 D C 0.807 177.096 176.300 -0.017 0.000 1.189 252 D CA -0.525 53.463 54.000 -0.019 0.000 1.098 252 D CB 0.676 41.464 40.800 -0.020 0.000 1.177 252 D HN 0.766 nan 8.370 nan 0.000 0.599 253 L N 0.136 121.347 121.223 -0.020 0.000 2.217 253 L HA -0.134 4.207 4.340 0.000 0.000 0.211 253 L C 2.652 179.516 176.870 -0.011 0.000 1.107 253 L CA 1.220 56.050 54.840 -0.017 0.000 0.783 253 L CB -0.414 41.632 42.059 -0.022 0.000 0.919 253 L HN 0.414 nan 8.230 nan 0.000 0.442 254 S N -0.956 114.737 115.700 -0.011 0.000 2.419 254 S HA -0.213 4.258 4.470 0.000 0.000 0.233 254 S C 1.791 176.389 174.600 -0.003 0.000 1.016 254 S CA 0.807 59.002 58.200 -0.007 0.000 0.974 254 S CB -0.180 63.016 63.200 -0.008 0.000 0.786 254 S HN 0.366 nan 8.310 nan 0.000 0.492 255 Q N 1.253 121.051 119.800 -0.003 0.000 2.424 255 Q HA 0.497 4.837 4.340 0.000 0.000 0.204 255 Q C 0.622 176.624 176.000 0.002 0.000 0.933 255 Q CA 0.643 56.446 55.803 -0.000 0.000 0.929 255 Q CB 0.018 28.756 28.738 -0.001 0.000 1.037 255 Q HN 0.705 nan 8.270 nan 0.000 0.511 256 A N 0.991 123.812 122.820 0.001 0.000 2.354 256 A HA 0.229 4.549 4.320 0.000 0.000 0.281 256 A C -0.217 177.370 177.584 0.004 0.000 1.174 256 A CA -0.502 51.537 52.037 0.004 0.000 0.828 256 A CB 0.329 19.332 19.000 0.005 0.000 1.099 256 A HN 0.031 nan 8.150 nan 0.000 0.516 257 Q N 1.475 121.277 119.800 0.004 0.000 2.297 257 Q HA 0.164 4.505 4.340 0.000 0.000 0.267 257 Q C -0.508 175.488 176.000 -0.007 0.000 1.006 257 Q CA 0.305 56.109 55.803 0.003 0.000 0.896 257 Q CB 1.455 30.195 28.738 0.005 0.000 1.186 257 Q HN 0.750 nan 8.270 nan 0.000 0.392 258 I N 5.454 126.023 120.570 -0.001 0.000 2.325 258 I HA 0.225 4.395 4.170 0.000 0.000 0.291 258 I C -2.050 174.059 176.117 -0.013 0.000 1.019 258 I CA -1.973 59.325 61.300 -0.004 0.000 1.302 258 I CB 1.199 39.206 38.000 0.013 0.000 1.401 258 I HN 0.381 nan 8.210 nan 0.000 0.485 259 P HA 0.240 nan 4.420 nan 0.000 0.272 259 P C -0.099 177.225 177.300 0.041 0.000 1.223 259 P CA -0.249 62.721 63.100 -0.217 0.000 0.784 259 P CB 0.914 32.092 31.700 -0.869 0.000 0.923 260 T N -2.156 112.467 114.554 0.114 0.000 3.313 260 T HA 0.159 4.509 4.350 0.000 0.000 0.266 260 T C 0.318 175.187 174.700 0.283 0.000 0.987 260 T CA -0.327 61.975 62.100 0.338 0.000 1.086 260 T CB -0.393 68.670 68.868 0.325 0.000 1.159 260 T HN 0.140 nan 8.240 nan 0.000 0.450 261 K N 2.143 122.675 120.400 0.220 0.000 2.484 261 K HA 0.506 4.827 4.320 0.000 0.000 0.280 261 K C 0.402 177.107 176.600 0.174 0.000 1.013 261 K CA 0.720 57.140 56.287 0.222 0.000 1.029 261 K CB 0.232 32.843 32.500 0.185 0.000 0.902 261 K HN 0.723 nan 8.250 nan 0.000 0.481 262 G N 1.666 110.497 108.800 0.051 0.000 2.321 262 G HA2 0.080 4.041 3.960 0.000 0.000 0.298 262 G HA3 0.080 4.041 3.960 0.000 0.000 0.298 262 G C -1.783 172.821 174.900 -0.492 0.000 1.385 262 G CA -0.910 44.052 45.100 -0.231 0.000 0.856 262 G HN 0.517 nan 8.290 nan 0.000 0.584 263 N N -0.417 117.655 118.700 -1.047 0.000 2.357 263 N HA 0.531 5.271 4.740 0.000 0.000 0.284 263 N C -1.235 173.300 175.510 -1.625 0.000 1.236 263 N CA -0.585 51.776 53.050 -1.148 0.000 0.774 263 N CB 2.678 40.596 38.487 -0.947 0.000 1.534 263 N HN 0.672 nan 8.380 nan 0.000 0.478 264 Q N 0.799 120.014 119.800 -0.975 0.000 2.365 264 Q HA 0.482 4.822 4.340 0.000 0.000 0.269 264 Q C -1.761 174.049 176.000 -0.316 0.000 1.061 264 Q CA -0.654 54.735 55.803 -0.691 0.000 0.816 264 Q CB 1.976 30.479 28.738 -0.392 0.000 1.325 264 Q HN 0.527 nan 8.270 nan 0.000 0.446 265 F N 3.290 123.066 119.950 -0.290 0.000 2.467 265 F HA 0.520 5.048 4.527 0.000 0.000 0.336 265 F C -1.202 174.512 175.800 -0.142 0.000 1.123 265 F CA -0.738 57.172 58.000 -0.150 0.000 0.964 265 F CB 1.226 40.063 39.000 -0.271 0.000 1.136 265 F HN 0.444 nan 8.300 nan 0.000 0.447 266 R N 5.134 125.110 120.500 -0.872 0.000 2.338 266 R HA 0.737 5.077 4.340 0.000 0.000 0.317 266 R C -0.813 174.766 176.300 -1.202 0.000 0.968 266 R CA -0.655 54.956 56.100 -0.815 0.000 0.849 266 R CB 1.311 31.375 30.300 -0.394 0.000 1.128 266 R HN 0.896 nan 8.270 nan 0.000 0.448 267 A N 3.168 125.438 122.820 -0.916 0.000 2.445 267 A HA 0.331 4.652 4.320 0.000 0.000 0.242 267 A C 1.188 178.646 177.584 -0.210 0.000 1.075 267 A CA 0.486 52.247 52.037 -0.461 0.000 0.777 267 A CB 0.649 19.610 19.000 -0.064 0.000 1.013 267 A HN 0.996 nan 8.150 nan 0.000 0.493 268 A N 1.459 124.283 122.820 0.006 0.000 1.902 268 A HA 0.091 4.411 4.320 0.000 0.000 0.217 268 A C 0.616 178.278 177.584 0.130 0.000 1.181 268 A CA 1.600 53.681 52.037 0.074 0.000 0.623 268 A CB -0.260 18.829 19.000 0.149 0.000 0.818 268 A HN 1.190 nan 8.150 nan 0.000 0.443 269 W N -3.317 117.928 121.300 -0.090 0.000 3.217 269 W HA 0.458 5.118 4.660 0.000 0.000 0.323 269 W C 0.503 176.791 176.519 -0.384 0.000 1.216 269 W CA 0.210 57.452 57.345 -0.171 0.000 1.194 269 W CB 1.225 30.643 29.460 -0.070 0.000 1.397 269 W HN 0.795 nan 8.180 nan 0.000 0.537 270 G N 1.441 109.217 108.800 -1.707 0.000 2.253 270 G HA2 0.155 4.115 3.960 0.000 0.000 0.209 270 G HA3 0.155 4.115 3.960 0.000 0.000 0.209 270 G C 1.031 174.625 174.900 -2.176 0.000 0.997 270 G CA 0.603 44.318 45.100 -2.308 0.000 0.640 270 G HN 2.197 nan 8.290 nan 0.000 0.496 271 G N -0.120 107.839 108.800 -1.402 0.000 2.148 271 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 271 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 271 G C 0.317 174.900 174.900 -0.529 0.000 0.981 271 G CA 0.960 45.530 45.100 -0.884 0.000 0.670 271 G HN 1.416 nan 8.290 nan 0.000 0.528 272 H N 0.413 119.342 119.070 -0.235 0.000 2.679 272 H HA 0.575 5.131 4.556 0.000 0.000 0.369 272 H C 0.820 176.084 175.328 -0.106 0.000 1.178 272 H CA 0.659 56.667 56.048 -0.066 0.000 1.419 272 H CB 1.251 31.014 29.762 0.001 0.000 1.458 272 H HN 0.764 nan 8.280 nan 0.000 0.605 273 G N -0.876 107.988 108.800 0.108 0.000 2.677 273 G HA2 0.429 4.390 3.960 0.000 0.000 0.291 273 G HA3 0.429 4.390 3.960 0.000 0.000 0.291 273 G C -1.318 173.648 174.900 0.109 0.000 1.435 273 G CA -0.466 44.651 45.100 0.028 0.000 0.826 273 G HN 0.628 nan 8.290 nan 0.000 0.491 274 S N -1.612 114.141 115.700 0.089 0.000 2.537 274 S HA 0.843 5.313 4.470 0.000 0.000 0.271 274 S C -0.476 174.059 174.600 -0.107 0.000 1.148 274 S CA 0.116 58.337 58.200 0.036 0.000 0.868 274 S CB 1.711 64.946 63.200 0.058 0.000 1.115 274 S HN 1.878 nan 8.310 nan 0.000 0.461 275 G N 2.055 110.533 108.800 -0.537 0.000 2.731 275 G HA2 0.713 4.673 3.960 0.000 0.000 0.298 275 G HA3 0.713 4.673 3.960 0.000 0.000 0.298 275 G C -1.651 172.882 174.900 -0.612 0.000 1.424 275 G CA -0.632 44.007 45.100 -0.768 0.000 1.029 275 G HN 0.907 nan 8.290 nan 0.000 0.518 276 W N 1.090 122.033 121.300 -0.596 0.000 3.167 276 W HA 0.728 5.388 4.660 0.000 0.000 0.324 276 W C -1.854 174.393 176.519 -0.452 0.000 1.230 276 W CA -2.073 54.982 57.345 -0.483 0.000 1.184 276 W CB 0.975 30.253 29.460 -0.304 0.000 1.414 276 W HN 0.503 nan 8.180 nan 0.000 0.551 277 Y N 1.675 121.990 120.300 0.025 0.000 2.308 277 Y HA 0.540 5.090 4.550 0.000 0.000 0.329 277 Y C 0.290 176.293 175.900 0.171 0.000 1.111 277 Y CA -1.098 57.001 58.100 -0.001 0.000 1.179 277 Y CB 1.529 40.003 38.460 0.022 0.000 1.201 277 Y HN 0.205 nan 8.280 nan 0.000 0.483 278 V N 2.928 123.040 119.914 0.330 0.000 2.555 278 V HA 0.205 4.325 4.120 0.000 0.000 0.302 278 V C -0.491 175.753 176.094 0.251 0.000 1.038 278 V CA -1.076 61.428 62.300 0.340 0.000 0.887 278 V CB 1.504 33.572 31.823 0.408 0.000 0.991 278 V HN 0.904 nan 8.190 nan 0.000 0.434 279 D N 2.737 123.270 120.400 0.221 0.000 2.800 279 D HA -0.155 4.485 4.640 0.000 0.000 0.232 279 D C 0.110 176.484 176.300 0.123 0.000 1.137 279 D CA 0.988 55.084 54.000 0.160 0.000 0.718 279 D CB -0.561 40.327 40.800 0.146 0.000 1.084 279 D HN 0.828 nan 8.370 nan 0.000 0.432 280 E N -0.800 119.476 120.200 0.126 0.000 3.108 280 E HA 0.261 4.611 4.350 0.000 0.000 0.228 280 E C -1.846 174.806 176.600 0.086 0.000 1.176 280 E CA -1.377 55.063 56.400 0.067 0.000 0.881 280 E CB 1.234 30.917 29.700 -0.029 0.000 1.354 280 E HN -0.017 nan 8.360 nan 0.000 0.400 281 P HA -0.045 nan 4.420 nan 0.000 0.219 281 P C 1.355 178.697 177.300 0.071 0.000 1.150 281 P CA 0.663 63.822 63.100 0.097 0.000 0.814 281 P CB 0.432 32.186 31.700 0.090 0.000 0.787 282 G N 0.160 108.989 108.800 0.048 0.000 2.471 282 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 282 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 282 G C 1.638 176.555 174.900 0.030 0.000 1.125 282 G CA 1.049 46.169 45.100 0.033 0.000 0.775 282 G HN 0.412 nan 8.290 nan 0.000 0.548 283 S N 0.325 116.042 115.700 0.027 0.000 2.387 283 S HA -0.001 4.469 4.470 0.000 0.000 0.226 283 S C 2.225 176.884 174.600 0.098 0.000 1.026 283 S CA 1.074 59.294 58.200 0.035 0.000 0.972 283 S CB -0.295 62.883 63.200 -0.036 0.000 0.814 283 S HN 0.212 nan 8.310 nan 0.000 0.477 284 L N 1.037 122.332 121.223 0.119 0.000 2.109 284 L HA 0.253 4.594 4.340 0.000 0.000 0.207 284 L C 2.216 179.109 176.870 0.038 0.000 1.086 284 L CA 1.332 56.255 54.840 0.138 0.000 0.760 284 L CB -0.880 41.252 42.059 0.122 0.000 0.910 284 L HN 0.395 nan 8.230 nan 0.000 0.437 285 L N 0.433 121.673 121.223 0.028 0.000 2.046 285 L HA -0.045 4.295 4.340 0.000 0.000 0.208 285 L C 2.317 179.181 176.870 -0.010 0.000 1.077 285 L CA 2.015 56.853 54.840 -0.003 0.000 0.747 285 L CB -0.967 41.102 42.059 0.017 0.000 0.896 285 L HN 0.264 nan 8.230 nan 0.000 0.432 286 A N -1.963 120.867 122.820 0.016 0.000 2.239 286 A HA 0.098 4.418 4.320 0.000 0.000 0.209 286 A C 1.824 179.437 177.584 0.048 0.000 1.171 286 A CA 1.317 53.377 52.037 0.037 0.000 0.768 286 A CB -0.440 18.592 19.000 0.053 0.000 0.790 286 A HN 0.357 nan 8.150 nan 0.000 0.478 287 V N -1.961 117.927 119.914 -0.044 0.000 3.029 287 V HA 0.110 4.230 4.120 0.000 0.000 0.230 287 V C 1.840 177.789 176.094 -0.241 0.000 1.254 287 V CA 0.756 62.944 62.300 -0.186 0.000 1.276 287 V CB 0.005 31.528 31.823 -0.499 0.000 1.080 287 V HN 0.449 nan 8.190 nan 0.000 0.495 288 M N -0.119 119.284 119.600 -0.328 0.000 2.313 288 M HA 0.418 4.899 4.480 0.000 0.000 0.273 288 M C 0.932 176.685 176.300 -0.912 0.000 1.049 288 M CA 1.003 55.935 55.300 -0.613 0.000 1.004 288 M CB 0.431 32.802 32.600 -0.383 0.000 1.461 288 M HN 0.532 nan 8.290 nan 0.000 0.514 289 G N 1.438 109.984 108.800 -0.423 0.000 2.757 289 G HA2 -0.172 3.788 3.960 0.000 0.000 0.638 289 G HA3 -0.172 3.788 3.960 0.000 0.000 0.638 289 G C -2.590 172.225 174.900 -0.141 0.000 1.344 289 G CA -0.772 44.190 45.100 -0.229 0.000 0.855 289 G HN 0.090 nan 8.290 nan 0.000 0.537 290 P HA 0.032 nan 4.420 nan 0.000 0.215 290 P C 1.802 179.096 177.300 -0.010 0.000 1.157 290 P CA 1.762 64.853 63.100 -0.016 0.000 0.859 290 P CB -0.004 31.700 31.700 0.007 0.000 0.786 291 K N -0.493 119.890 120.400 -0.028 0.000 2.147 291 K HA -0.051 4.269 4.320 0.000 0.000 0.205 291 K C 1.882 178.477 176.600 -0.008 0.000 1.049 291 K CA 1.087 57.370 56.287 -0.006 0.000 0.936 291 K CB -0.642 31.847 32.500 -0.018 0.000 0.722 291 K HN 0.026 nan 8.250 nan 0.000 0.446 292 V N 0.967 120.811 119.914 -0.118 0.000 2.488 292 V HA -0.168 3.952 4.120 0.000 0.000 0.246 292 V C 2.018 178.168 176.094 0.092 0.000 1.046 292 V CA 1.833 64.047 62.300 -0.144 0.000 1.053 292 V CB -0.436 31.117 31.823 -0.450 0.000 0.679 292 V HN 0.340 nan 8.190 nan 0.000 0.458 293 T N -0.639 113.948 114.554 0.056 0.000 2.788 293 T HA -0.199 4.151 4.350 0.000 0.000 0.268 293 T C 1.955 176.770 174.700 0.191 0.000 1.044 293 T CA 1.111 63.293 62.100 0.137 0.000 1.139 293 T CB -0.227 68.686 68.868 0.075 0.000 0.867 293 T HN 0.351 nan 8.240 nan 0.000 0.454 294 Q N 0.049 119.940 119.800 0.152 0.000 2.119 294 Q HA -0.018 4.322 4.340 0.000 0.000 0.201 294 Q C 1.914 178.032 176.000 0.197 0.000 0.972 294 Q CA 1.203 57.093 55.803 0.146 0.000 0.847 294 Q CB -0.470 28.335 28.738 0.113 0.000 0.903 294 Q HN 0.676 nan 8.270 nan 0.000 0.433 295 Y N -0.992 119.393 120.300 0.140 0.000 2.439 295 Y HA -0.151 4.399 4.550 0.000 0.000 0.292 295 Y C 1.860 177.907 175.900 0.245 0.000 1.130 295 Y CA 0.871 59.079 58.100 0.179 0.000 1.254 295 Y CB 0.071 38.662 38.460 0.217 0.000 1.000 295 Y HN 0.185 nan 8.280 nan 0.000 0.554 296 W N 0.131 121.515 121.300 0.140 0.000 2.588 296 W HA -0.086 4.575 4.660 0.000 0.000 0.277 296 W C 1.791 178.322 176.519 0.020 0.000 1.221 296 W CA 1.794 59.193 57.345 0.091 0.000 1.355 296 W CB 0.044 29.594 29.460 0.149 0.000 1.083 296 W HN 0.204 nan 8.180 nan 0.000 0.581 297 T N -2.606 112.053 114.554 0.176 0.000 3.046 297 T HA 0.100 4.451 4.350 0.000 0.000 0.242 297 T C 0.578 175.282 174.700 0.008 0.000 1.018 297 T CA 0.273 62.423 62.100 0.082 0.000 1.131 297 T CB 0.283 69.233 68.868 0.136 0.000 0.904 297 T HN -0.241 nan 8.240 nan 0.000 0.459 298 E N 0.917 121.128 120.200 0.017 0.000 2.281 298 E HA 0.605 4.955 4.350 0.000 0.000 0.257 298 E C 0.558 177.134 176.600 -0.039 0.000 0.971 298 E CA -0.123 56.274 56.400 -0.005 0.000 0.839 298 E CB 1.383 31.096 29.700 0.022 0.000 1.238 298 E HN 0.605 nan 8.360 nan 0.000 0.412 299 G N 0.859 109.637 108.800 -0.037 0.000 2.796 299 G HA2 -0.180 3.780 3.960 0.000 0.000 0.571 299 G HA3 -0.180 3.780 3.960 0.000 0.000 0.571 299 G C -2.198 172.652 174.900 -0.083 0.000 1.370 299 G CA -0.372 44.701 45.100 -0.046 0.000 0.856 299 G HN 0.405 nan 8.290 nan 0.000 0.538 300 P HA 0.133 nan 4.420 nan 0.000 0.222 300 P C 2.064 179.283 177.300 -0.136 0.000 1.153 300 P CA 2.431 65.481 63.100 -0.084 0.000 0.798 300 P CB -0.030 31.640 31.700 -0.050 0.000 0.796 301 A N 0.255 122.956 122.820 -0.199 0.000 1.930 301 A HA 0.002 4.322 4.320 0.000 0.000 0.217 301 A C 2.288 179.632 177.584 -0.400 0.000 1.175 301 A CA 1.853 53.687 52.037 -0.338 0.000 0.627 301 A CB -1.436 17.186 19.000 -0.631 0.000 0.815 301 A HN 0.203 nan 8.150 nan 0.000 0.443 302 A N -0.414 122.188 122.820 -0.363 0.000 1.970 302 A HA -0.023 4.297 4.320 0.000 0.000 0.216 302 A C 1.876 179.306 177.584 -0.257 0.000 1.170 302 A CA 1.340 53.171 52.037 -0.344 0.000 0.645 302 A CB -0.330 18.511 19.000 -0.265 0.000 0.816 302 A HN 0.589 nan 8.150 nan 0.000 0.447 303 E N -0.645 119.443 120.200 -0.187 0.000 2.107 303 E HA -0.131 4.219 4.350 0.000 0.000 0.191 303 E C 1.891 178.407 176.600 -0.139 0.000 0.982 303 E CA 1.042 57.357 56.400 -0.142 0.000 0.809 303 E CB -0.177 29.462 29.700 -0.102 0.000 0.756 303 E HN 0.506 nan 8.360 nan 0.000 0.459 304 L N 0.854 121.991 121.223 -0.143 0.000 2.093 304 L HA -0.080 4.260 4.340 0.000 0.000 0.208 304 L C 2.146 178.928 176.870 -0.147 0.000 1.085 304 L CA 1.801 56.567 54.840 -0.124 0.000 0.755 304 L CB -0.435 41.559 42.059 -0.107 0.000 0.904 304 L HN 0.023 nan 8.230 nan 0.000 0.435 305 A N -0.841 121.858 122.820 -0.201 0.000 1.933 305 A HA -0.255 4.066 4.320 0.000 0.000 0.218 305 A C 2.336 179.784 177.584 -0.225 0.000 1.175 305 A CA 1.787 53.682 52.037 -0.236 0.000 0.628 305 A CB -0.653 18.136 19.000 -0.351 0.000 0.814 305 A HN 0.623 nan 8.150 nan 0.000 0.444 306 E N -0.850 119.222 120.200 -0.212 0.000 2.107 306 E HA -0.203 4.147 4.350 0.000 0.000 0.191 306 E C 2.229 178.739 176.600 -0.150 0.000 0.982 306 E CA 0.992 57.281 56.400 -0.184 0.000 0.809 306 E CB -0.124 29.479 29.700 -0.161 0.000 0.756 306 E HN 0.690 nan 8.360 nan 0.000 0.459 307 Q N 0.784 120.509 119.800 -0.126 0.000 2.083 307 Q HA -0.157 4.183 4.340 0.000 0.000 0.198 307 Q C 2.024 177.973 176.000 -0.084 0.000 0.969 307 Q CA 1.149 56.896 55.803 -0.094 0.000 0.838 307 Q CB 0.021 28.713 28.738 -0.077 0.000 0.900 307 Q HN 0.230 nan 8.270 nan 0.000 0.436 308 R N -0.309 120.133 120.500 -0.096 0.000 2.115 308 R HA -0.030 4.310 4.340 0.000 0.000 0.226 308 R C 1.089 177.331 176.300 -0.097 0.000 1.100 308 R CA 0.593 56.651 56.100 -0.070 0.000 0.980 308 R CB 0.091 30.345 30.300 -0.076 0.000 0.875 308 R HN 0.133 nan 8.270 nan 0.000 0.445 309 L N 0.143 121.253 121.223 -0.189 0.000 2.978 309 L HA 0.203 4.543 4.340 0.000 0.000 0.239 309 L C 1.471 178.126 176.870 -0.359 0.000 1.293 309 L CA 0.140 54.778 54.840 -0.336 0.000 1.085 309 L CB 0.830 42.709 42.059 -0.301 0.000 1.432 309 L HN 0.117 nan 8.230 nan 0.000 0.512 310 G N -1.178 107.479 108.800 -0.238 0.000 2.448 310 G HA2 -0.201 3.760 3.960 0.000 0.000 0.218 310 G HA3 -0.201 3.760 3.960 0.000 0.000 0.218 310 G C 1.347 176.161 174.900 -0.142 0.000 1.135 310 G CA 0.402 45.410 45.100 -0.154 0.000 0.784 310 G HN 0.688 nan 8.290 nan 0.000 0.543 311 H N 0.485 119.507 119.070 -0.080 0.000 2.556 311 H HA 0.058 4.614 4.556 0.000 0.000 0.273 311 H C 1.627 176.907 175.328 -0.080 0.000 1.030 311 H CA 1.374 57.380 56.048 -0.070 0.000 1.156 311 H CB -0.414 29.313 29.762 -0.058 0.000 1.326 311 H HN 0.425 nan 8.280 nan 0.000 0.609 312 T N -4.583 109.793 114.554 -0.295 0.000 2.999 312 T HA 0.305 4.655 4.350 0.000 0.000 0.247 312 T C 1.842 176.435 174.700 -0.178 0.000 1.012 312 T CA 0.648 62.601 62.100 -0.244 0.000 1.048 312 T CB -0.016 68.631 68.868 -0.369 0.000 1.020 312 T HN 0.447 nan 8.240 nan 0.000 0.478 313 G N 1.891 110.586 108.800 -0.176 0.000 2.179 313 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 313 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 313 G C 0.121 174.908 174.900 -0.188 0.000 0.977 313 G CA 0.335 45.344 45.100 -0.151 0.000 0.641 313 G HN 0.589 nan 8.290 nan 0.000 0.533 314 M N 2.012 121.487 119.600 -0.208 0.000 2.200 314 M HA 0.251 4.732 4.480 0.000 0.000 0.355 314 M C -1.783 174.434 176.300 -0.139 0.000 1.283 314 M CA -1.264 53.921 55.300 -0.191 0.000 1.124 314 M CB 0.603 33.105 32.600 -0.164 0.000 1.625 314 M HN -0.047 nan 8.290 nan 0.000 0.463 315 P HA 0.071 nan 4.420 nan 0.000 0.249 315 P C 0.625 177.931 177.300 0.010 0.000 1.737 315 P CA -0.022 63.067 63.100 -0.018 0.000 1.128 315 P CB -0.201 31.525 31.700 0.044 0.000 1.942 316 V N 3.435 123.297 119.914 -0.087 0.000 2.490 316 V HA -0.230 3.891 4.120 0.000 0.000 0.250 316 V C 2.528 178.550 176.094 -0.120 0.000 1.061 316 V CA 1.663 63.883 62.300 -0.133 0.000 1.064 316 V CB -0.966 30.711 31.823 -0.242 0.000 0.670 316 V HN 0.424 nan 8.190 nan 0.000 0.461 317 R N 0.036 120.464 120.500 -0.119 0.000 2.189 317 R HA 0.004 4.344 4.340 0.000 0.000 0.218 317 R C 2.282 178.648 176.300 0.111 0.000 1.074 317 R CA 0.803 56.854 56.100 -0.082 0.000 0.991 317 R CB -0.212 30.036 30.300 -0.087 0.000 0.883 317 R HN 0.469 nan 8.270 nan 0.000 0.457 318 R N -0.112 120.467 120.500 0.132 0.000 2.280 318 R HA 0.203 4.543 4.340 0.000 0.000 0.195 318 R C 0.453 176.921 176.300 0.280 0.000 0.935 318 R CA 0.108 56.330 56.100 0.204 0.000 1.033 318 R CB 0.270 30.683 30.300 0.190 0.000 0.964 318 R HN 0.035 nan 8.270 nan 0.000 0.489 319 M N 2.200 121.960 119.600 0.267 0.000 2.383 319 M HA 0.107 4.587 4.480 0.000 0.000 0.337 319 M C -0.574 175.924 176.300 0.330 0.000 1.422 319 M CA -0.235 55.221 55.300 0.260 0.000 1.333 319 M CB 0.919 33.518 32.600 -0.002 0.000 1.488 319 M HN -0.133 nan 8.290 nan 0.000 0.454 320 V N 0.105 120.194 119.914 0.291 0.000 2.815 320 V HA 0.967 5.088 4.120 0.000 0.000 0.314 320 V C 0.661 176.819 176.094 0.107 0.000 1.064 320 V CA -0.452 61.952 62.300 0.175 0.000 0.952 320 V CB 1.406 33.354 31.823 0.207 0.000 1.020 320 V HN 0.982 nan 8.190 nan 0.000 0.439 321 G N 1.387 110.112 108.800 -0.124 0.000 2.314 321 G HA2 -0.259 3.701 3.960 0.000 0.000 0.292 321 G HA3 -0.259 3.701 3.960 0.000 0.000 0.292 321 G C 0.033 174.757 174.900 -0.294 0.000 1.059 321 G CA 0.850 45.824 45.100 -0.211 0.000 0.982 321 G HN 1.254 nan 8.290 nan 0.000 0.505 322 Q N -0.178 119.387 119.800 -0.392 0.000 2.299 322 Q HA 0.534 4.874 4.340 0.000 0.000 0.246 322 Q C 0.466 176.345 176.000 -0.201 0.000 0.935 322 Q CA -0.469 55.202 55.803 -0.220 0.000 0.887 322 Q CB 0.468 29.155 28.738 -0.085 0.000 1.223 322 Q HN 0.863 nan 8.270 nan 0.000 0.439 323 H N 1.489 120.511 119.070 -0.079 0.000 2.717 323 H HA 0.699 5.255 4.556 0.000 0.000 0.366 323 H C -1.215 174.128 175.328 0.024 0.000 1.132 323 H CA -0.976 55.041 56.048 -0.053 0.000 1.180 323 H CB 1.355 31.032 29.762 -0.142 0.000 1.678 323 H HN 0.579 nan 8.280 nan 0.000 0.537 324 M N 1.939 121.623 119.600 0.139 0.000 2.520 324 M HA 0.501 4.982 4.480 0.000 0.000 0.283 324 M C -1.652 174.555 176.300 -0.154 0.000 1.237 324 M CA -0.390 54.881 55.300 -0.049 0.000 0.885 324 M CB 2.774 35.259 32.600 -0.192 0.000 1.727 324 M HN 0.907 nan 8.290 nan 0.000 0.468 325 T N 3.926 118.448 114.554 -0.052 0.000 2.937 325 T HA 0.487 4.837 4.350 0.000 0.000 0.297 325 T C -0.775 174.004 174.700 0.130 0.000 0.991 325 T CA -0.532 61.581 62.100 0.021 0.000 0.990 325 T CB 1.186 70.173 68.868 0.198 0.000 0.991 325 T HN 0.399 nan 8.240 nan 0.000 0.440 326 I N 3.895 124.564 120.570 0.164 0.000 2.308 326 I HA 0.250 4.420 4.170 0.000 0.000 0.293 326 I C 0.409 176.841 176.117 0.526 0.000 1.078 326 I CA -0.849 60.681 61.300 0.384 0.000 1.292 326 I CB -0.351 37.864 38.000 0.359 0.000 1.423 326 I HN 0.657 nan 8.210 nan 0.000 0.493 327 F N 10.379 130.608 119.950 0.466 0.000 2.629 327 F HA 0.046 4.573 4.527 0.000 0.000 0.377 327 F C -1.305 174.724 175.800 0.382 0.000 1.101 327 F CA -0.442 57.717 58.000 0.264 0.000 1.301 327 F CB 0.597 39.581 39.000 -0.027 0.000 1.062 327 F HN 0.390 nan 8.300 nan 0.000 0.583 328 P HA 0.012 nan 4.420 nan 0.000 0.216 328 P C 0.334 177.519 177.300 -0.192 0.000 1.151 328 P CA 1.370 63.824 63.100 -1.077 0.000 0.863 328 P CB 0.175 31.021 31.700 -1.424 0.000 0.790 329 T N -4.490 110.084 114.554 0.034 0.000 3.442 329 T HA 0.249 4.599 4.350 0.000 0.000 0.295 329 T C -0.155 174.655 174.700 0.185 0.000 1.007 329 T CA -0.470 61.817 62.100 0.312 0.000 0.962 329 T CB -1.514 67.543 68.868 0.316 0.000 1.187 329 T HN 0.032 nan 8.240 nan 0.000 0.490 330 C N 2.544 121.958 119.300 0.190 0.000 2.206 330 C HA 0.766 5.227 4.460 0.000 0.000 0.324 330 C C -0.038 174.996 174.990 0.075 0.000 1.120 330 C CA -0.153 58.954 59.018 0.148 0.000 1.546 330 C CB -1.476 26.475 27.740 0.351 0.000 2.023 330 C HN 0.622 nan 8.230 nan 0.000 0.448 331 S N 4.700 120.343 115.700 -0.093 0.000 2.532 331 S HA 0.952 5.422 4.470 0.000 0.000 0.301 331 S C -0.776 173.755 174.600 -0.116 0.000 1.083 331 S CA -0.361 57.729 58.200 -0.183 0.000 1.025 331 S CB 1.188 64.280 63.200 -0.179 0.000 1.056 331 S HN 0.794 nan 8.310 nan 0.000 0.494 332 F N -0.565 119.502 119.950 0.194 0.000 2.745 332 F HA 0.677 5.204 4.527 0.000 0.000 0.316 332 F C -1.782 174.179 175.800 0.268 0.000 1.155 332 F CA -1.455 56.641 58.000 0.160 0.000 0.937 332 F CB 0.922 39.940 39.000 0.030 0.000 1.361 332 F HN 0.260 nan 8.300 nan 0.000 0.472 333 L N 1.661 123.108 121.223 0.373 0.000 2.384 333 L HA 0.398 4.738 4.340 0.000 0.000 0.261 333 L C -2.143 174.746 176.870 0.031 0.000 1.024 333 L CA -1.574 53.334 54.840 0.114 0.000 0.899 333 L CB 1.470 43.528 42.059 -0.001 0.000 1.243 333 L HN 0.367 nan 8.230 nan 0.000 0.449 334 P HA -0.147 nan 4.420 nan 0.000 0.216 334 P C 1.315 178.562 177.300 -0.088 0.000 1.150 334 P CA 1.371 64.530 63.100 0.098 0.000 0.843 334 P CB 0.191 32.006 31.700 0.191 0.000 0.787 335 T N -2.136 112.169 114.554 -0.416 0.000 2.985 335 T HA 0.006 4.356 4.350 0.000 0.000 0.266 335 T C 1.270 175.629 174.700 -0.568 0.000 1.076 335 T CA 1.008 62.578 62.100 -0.884 0.000 1.135 335 T CB -0.755 67.529 68.868 -0.972 0.000 0.890 335 T HN 0.186 nan 8.240 nan 0.000 0.480 336 F N 0.817 120.681 119.950 -0.143 0.000 2.721 336 F HA 0.298 4.825 4.527 0.000 0.000 0.301 336 F C 0.864 176.738 175.800 0.123 0.000 1.096 336 F CA -0.759 57.262 58.000 0.036 0.000 1.308 336 F CB -0.163 38.877 39.000 0.065 0.000 1.086 336 F HN -0.007 nan 8.300 nan 0.000 0.587 337 N N 0.723 119.494 118.700 0.119 0.000 2.800 337 N HA -0.255 4.486 4.740 0.000 0.000 0.250 337 N C -0.346 175.158 175.510 -0.010 0.000 1.078 337 N CA 0.498 53.535 53.050 -0.021 0.000 0.804 337 N CB -1.780 36.559 38.487 -0.246 0.000 1.135 337 N HN 0.361 nan 8.380 nan 0.000 0.565 338 N N 0.963 119.707 118.700 0.074 0.000 2.444 338 N HA 0.331 5.071 4.740 0.000 0.000 0.271 338 N C -0.572 174.919 175.510 -0.032 0.000 1.069 338 N CA 0.089 53.157 53.050 0.030 0.000 0.965 338 N CB 0.569 39.098 38.487 0.070 0.000 1.092 338 N HN 0.227 nan 8.380 nan 0.000 0.476 339 I N 3.159 123.570 120.570 -0.265 0.000 2.569 339 I HA 0.488 4.659 4.170 0.000 0.000 0.296 339 I C -0.165 175.755 176.117 -0.329 0.000 1.028 339 I CA -0.948 60.158 61.300 -0.324 0.000 1.082 339 I CB 2.028 39.593 38.000 -0.725 0.000 1.264 339 I HN 0.465 nan 8.210 nan 0.000 0.429 340 R N 5.207 125.546 120.500 -0.268 0.000 2.668 340 R HA 0.775 5.115 4.340 0.000 0.000 0.272 340 R C -1.862 174.085 176.300 -0.589 0.000 1.019 340 R CA -0.896 54.955 56.100 -0.416 0.000 0.894 340 R CB 1.884 31.772 30.300 -0.688 0.000 1.228 340 R HN 0.483 nan 8.270 nan 0.000 0.460 341 I N 1.138 121.385 120.570 -0.538 0.000 2.406 341 I HA 0.382 4.553 4.170 0.000 0.000 0.290 341 I C -0.878 174.755 176.117 -0.808 0.000 0.999 341 I CA -0.767 60.157 61.300 -0.627 0.000 1.124 341 I CB 1.284 38.999 38.000 -0.475 0.000 1.289 341 I HN 0.496 nan 8.210 nan 0.000 0.441 342 W N 4.859 125.953 121.300 -0.343 0.000 2.332 342 W HA 0.375 5.036 4.660 0.000 0.000 0.306 342 W C 0.098 176.358 176.519 -0.431 0.000 1.149 342 W CA -0.498 56.673 57.345 -0.290 0.000 1.271 342 W CB 0.176 29.588 29.460 -0.079 0.000 1.243 342 W HN 0.344 nan 8.180 nan 0.000 0.459 343 H N 4.422 123.437 119.070 -0.092 0.000 2.519 343 H HA 0.230 4.787 4.556 0.000 0.000 0.316 343 H C -2.045 173.154 175.328 -0.215 0.000 1.065 343 H CA -2.295 53.576 56.048 -0.295 0.000 1.264 343 H CB 0.979 30.419 29.762 -0.537 0.000 1.413 343 H HN 0.087 nan 8.280 nan 0.000 0.465 344 P HA 0.121 nan 4.420 nan 0.000 0.271 344 P C 0.155 177.439 177.300 -0.026 0.000 1.216 344 P CA -0.432 62.612 63.100 -0.094 0.000 0.771 344 P CB 1.157 32.631 31.700 -0.376 0.000 0.864 345 R N 2.194 122.708 120.500 0.023 0.000 2.701 345 R HA 0.483 4.823 4.340 0.000 0.000 0.281 345 R C 0.492 176.712 176.300 -0.133 0.000 1.367 345 R CA -0.240 55.839 56.100 -0.035 0.000 1.510 345 R CB 0.338 30.616 30.300 -0.037 0.000 1.306 345 R HN 0.924 nan 8.270 nan 0.000 0.682 346 G N 1.834 110.396 108.800 -0.395 0.000 2.707 346 G HA2 -0.181 3.779 3.960 0.000 0.000 0.686 346 G HA3 -0.181 3.779 3.960 0.000 0.000 0.686 346 G C -2.060 172.308 174.900 -0.886 0.000 1.315 346 G CA -0.818 43.743 45.100 -0.899 0.000 0.832 346 G HN 0.041 nan 8.290 nan 0.000 0.573 347 P HA -0.020 nan 4.420 nan 0.000 0.225 347 P C 0.741 178.018 177.300 -0.038 0.000 1.148 347 P CA 1.098 64.078 63.100 -0.200 0.000 0.779 347 P CB 0.091 31.758 31.700 -0.054 0.000 0.780 348 N N -0.195 118.466 118.700 -0.064 0.000 2.282 348 N HA 0.124 4.864 4.740 0.000 0.000 0.240 348 N C -0.022 175.507 175.510 0.032 0.000 1.182 348 N CA 0.140 53.199 53.050 0.015 0.000 0.874 348 N CB 1.416 39.911 38.487 0.014 0.000 1.126 348 N HN 0.331 nan 8.380 nan 0.000 0.516 349 E N 0.990 121.207 120.200 0.029 0.000 2.380 349 E HA 0.393 4.744 4.350 0.000 0.000 0.281 349 E C -1.541 175.114 176.600 0.091 0.000 0.999 349 E CA -0.582 55.855 56.400 0.061 0.000 0.800 349 E CB 2.073 31.793 29.700 0.033 0.000 1.228 349 E HN 0.116 nan 8.360 nan 0.000 0.436 350 I N -1.133 119.513 120.570 0.126 0.000 2.969 350 I HA 0.601 4.772 4.170 0.000 0.000 0.307 350 I C -0.888 175.312 176.117 0.139 0.000 1.149 350 I CA -0.921 60.467 61.300 0.147 0.000 1.008 350 I CB 2.322 40.443 38.000 0.202 0.000 1.232 350 I HN 0.323 nan 8.210 nan 0.000 0.435 351 E N 2.431 122.708 120.200 0.128 0.000 2.171 351 E HA 0.537 4.887 4.350 0.000 0.000 0.271 351 E C -1.354 175.317 176.600 0.118 0.000 0.916 351 E CA -0.971 55.522 56.400 0.155 0.000 0.774 351 E CB 2.938 32.792 29.700 0.258 0.000 1.128 351 E HN 0.438 nan 8.360 nan 0.000 0.403 352 V N 3.215 123.058 119.914 -0.119 0.000 2.333 352 V HA 0.201 4.321 4.120 0.000 0.000 0.274 352 V C -0.976 174.981 176.094 -0.228 0.000 1.028 352 V CA -0.787 61.258 62.300 -0.425 0.000 0.851 352 V CB 0.031 31.181 31.823 -1.120 0.000 1.000 352 V HN 0.621 nan 8.190 nan 0.000 0.456 353 W N 3.931 125.004 121.300 -0.378 0.000 2.282 353 W HA 0.753 5.414 4.660 0.000 0.000 0.322 353 W C 0.269 176.745 176.519 -0.071 0.000 1.011 353 W CA -0.922 56.343 57.345 -0.134 0.000 1.392 353 W CB 1.230 30.701 29.460 0.017 0.000 1.215 353 W HN 0.628 nan 8.180 nan 0.000 0.394 354 A N 4.899 127.845 122.820 0.209 0.000 2.337 354 A HA 0.966 5.286 4.320 0.000 0.000 0.329 354 A C -1.194 176.634 177.584 0.408 0.000 1.146 354 A CA -0.483 51.708 52.037 0.257 0.000 0.800 354 A CB 0.970 20.173 19.000 0.339 0.000 1.220 354 A HN 0.573 nan 8.150 nan 0.000 0.472 355 F N -1.027 119.014 119.950 0.151 0.000 2.711 355 F HA 0.822 5.350 4.527 0.000 0.000 0.313 355 F C -0.606 175.272 175.800 0.130 0.000 1.141 355 F CA -0.730 57.364 58.000 0.158 0.000 0.941 355 F CB 1.487 40.612 39.000 0.208 0.000 1.349 355 F HN 0.365 nan 8.300 nan 0.000 0.464 356 T N 3.001 117.633 114.554 0.129 0.000 2.824 356 T HA 0.581 4.931 4.350 0.000 0.000 0.282 356 T C -0.563 174.128 174.700 -0.015 0.000 0.993 356 T CA -0.562 61.535 62.100 -0.006 0.000 0.967 356 T CB 1.486 70.412 68.868 0.096 0.000 0.960 356 T HN 0.565 nan 8.240 nan 0.000 0.441 357 L N 3.049 124.188 121.223 -0.140 0.000 2.375 357 L HA 0.869 5.209 4.340 0.000 0.000 0.268 357 L C -0.134 176.594 176.870 -0.237 0.000 1.058 357 L CA -1.026 53.708 54.840 -0.176 0.000 0.803 357 L CB 1.425 43.366 42.059 -0.197 0.000 1.212 357 L HN 0.459 nan 8.230 nan 0.000 0.451 358 V N -2.763 117.020 119.914 -0.219 0.000 3.147 358 V HA 0.414 4.534 4.120 0.000 0.000 0.306 358 V C -0.979 175.036 176.094 -0.132 0.000 1.209 358 V CA -1.182 60.973 62.300 -0.241 0.000 1.023 358 V CB 1.994 33.725 31.823 -0.153 0.000 1.059 358 V HN 0.540 nan 8.190 nan 0.000 0.435 359 D N 1.753 122.110 120.400 -0.072 0.000 2.450 359 D HA 0.322 4.962 4.640 0.000 0.000 0.247 359 D C 1.223 177.529 176.300 0.011 0.000 1.162 359 D CA 0.821 54.834 54.000 0.020 0.000 0.879 359 D CB 2.023 42.910 40.800 0.146 0.000 1.163 359 D HN 0.936 nan 8.370 nan 0.000 0.472 360 A N 3.353 126.180 122.820 0.011 0.000 2.019 360 A HA -0.202 4.118 4.320 0.000 0.000 0.219 360 A C 1.458 179.055 177.584 0.023 0.000 1.164 360 A CA 1.411 53.453 52.037 0.008 0.000 0.644 360 A CB -0.034 18.973 19.000 0.011 0.000 0.805 360 A HN 0.610 nan 8.150 nan 0.000 0.449 361 D N -0.533 119.893 120.400 0.044 0.000 2.349 361 D HA 0.352 4.993 4.640 0.000 0.000 0.214 361 D C 0.657 177.009 176.300 0.085 0.000 1.063 361 D CA 0.449 54.482 54.000 0.054 0.000 0.847 361 D CB -0.557 40.273 40.800 0.050 0.000 0.933 361 D HN 0.330 nan 8.370 nan 0.000 0.513 362 A N 2.075 124.955 122.820 0.100 0.000 2.498 362 A HA 0.398 4.718 4.320 0.000 0.000 0.239 362 A C -2.026 175.591 177.584 0.054 0.000 1.068 362 A CA -0.896 51.207 52.037 0.110 0.000 0.766 362 A CB -0.203 18.793 19.000 -0.006 0.000 1.003 362 A HN 0.117 nan 8.150 nan 0.000 0.497 363 P HA 0.136 nan 4.420 nan 0.000 0.269 363 P C 0.784 178.096 177.300 0.019 0.000 1.215 363 P CA 0.533 63.659 63.100 0.044 0.000 0.780 363 P CB 0.798 32.533 31.700 0.059 0.000 0.898 364 A N 2.321 125.153 122.820 0.020 0.000 2.032 364 A HA -0.241 4.079 4.320 0.000 0.000 0.221 364 A C 2.207 179.801 177.584 0.016 0.000 1.165 364 A CA 1.942 53.989 52.037 0.017 0.000 0.645 364 A CB -1.209 17.801 19.000 0.017 0.000 0.807 364 A HN 0.689 nan 8.150 nan 0.000 0.453 365 E N -0.646 119.563 120.200 0.016 0.000 2.106 365 E HA -0.139 4.211 4.350 0.000 0.000 0.192 365 E C 1.688 178.289 176.600 0.000 0.000 0.984 365 E CA 1.039 57.447 56.400 0.014 0.000 0.806 365 E CB -0.050 29.662 29.700 0.020 0.000 0.750 365 E HN 0.547 nan 8.360 nan 0.000 0.458 366 I N 1.107 121.665 120.570 -0.021 0.000 2.406 366 I HA -0.175 3.995 4.170 0.000 0.000 0.249 366 I C 2.014 178.147 176.117 0.026 0.000 1.122 366 I CA 1.161 62.416 61.300 -0.076 0.000 1.431 366 I CB -0.789 37.055 38.000 -0.259 0.000 1.087 366 I HN 0.085 nan 8.210 nan 0.000 0.424 367 K N 0.594 121.019 120.400 0.042 0.000 2.103 367 K HA -0.249 4.071 4.320 0.000 0.000 0.207 367 K C 1.969 178.633 176.600 0.106 0.000 1.048 367 K CA 1.583 57.923 56.287 0.089 0.000 0.930 367 K CB -0.108 32.413 32.500 0.035 0.000 0.716 367 K HN 0.129 nan 8.250 nan 0.000 0.444 368 E N 1.224 121.461 120.200 0.062 0.000 2.152 368 E HA -0.144 4.206 4.350 0.000 0.000 0.192 368 E C 1.768 178.407 176.600 0.064 0.000 0.983 368 E CA 1.103 57.536 56.400 0.054 0.000 0.818 368 E CB 0.125 29.844 29.700 0.031 0.000 0.758 368 E HN 0.149 nan 8.360 nan 0.000 0.467 369 E N -0.693 119.534 120.200 0.044 0.000 2.107 369 E HA -0.144 4.206 4.350 0.000 0.000 0.191 369 E C 1.818 178.444 176.600 0.043 0.000 0.982 369 E CA 0.845 57.264 56.400 0.031 0.000 0.809 369 E CB -0.243 29.397 29.700 -0.100 0.000 0.756 369 E HN 0.480 nan 8.360 nan 0.000 0.459 370 Y N 0.685 121.019 120.300 0.057 0.000 2.220 370 Y HA -0.102 4.449 4.550 0.000 0.000 0.291 370 Y C 2.708 178.665 175.900 0.094 0.000 1.129 370 Y CA 1.223 59.365 58.100 0.071 0.000 1.161 370 Y CB -0.030 38.447 38.460 0.028 0.000 0.997 370 Y HN -0.051 nan 8.280 nan 0.000 0.522 371 R N 0.583 121.215 120.500 0.221 0.000 2.073 371 R HA -0.170 4.170 4.340 0.000 0.000 0.234 371 R C 2.242 178.607 176.300 0.109 0.000 1.134 371 R CA 1.511 57.699 56.100 0.145 0.000 0.952 371 R CB -0.116 30.243 30.300 0.098 0.000 0.850 371 R HN 0.286 nan 8.270 nan 0.000 0.433 372 R N -1.200 119.347 120.500 0.079 0.000 2.062 372 R HA -0.098 4.242 4.340 0.000 0.000 0.229 372 R C 2.184 178.454 176.300 -0.049 0.000 1.128 372 R CA 1.655 57.752 56.100 -0.006 0.000 0.960 372 R CB -0.347 29.918 30.300 -0.059 0.000 0.855 372 R HN 0.411 nan 8.270 nan 0.000 0.432 373 H N 0.083 119.148 119.070 -0.008 0.000 2.423 373 H HA 0.032 4.589 4.556 0.000 0.000 0.297 373 H C 1.799 177.112 175.328 -0.024 0.000 1.075 373 H CA 1.227 57.249 56.048 -0.044 0.000 1.342 373 H CB 0.050 29.763 29.762 -0.081 0.000 1.395 373 H HN 0.234 nan 8.280 nan 0.000 0.530 374 N N 0.061 118.881 118.700 0.200 0.000 2.216 374 N HA -0.102 4.639 4.740 0.000 0.000 0.183 374 N C 1.668 177.275 175.510 0.161 0.000 1.017 374 N CA 1.060 54.269 53.050 0.265 0.000 0.861 374 N CB 0.123 38.798 38.487 0.314 0.000 0.986 374 N HN 0.315 nan 8.380 nan 0.000 0.428 375 I N 1.391 122.013 120.570 0.087 0.000 2.252 375 I HA -0.243 3.928 4.170 0.000 0.000 0.245 375 I C 2.727 178.821 176.117 -0.038 0.000 1.102 375 I CA 0.895 62.214 61.300 0.032 0.000 1.385 375 I CB -0.187 37.822 38.000 0.015 0.000 1.064 375 I HN 0.113 nan 8.210 nan 0.000 0.414 376 R N 1.050 121.499 120.500 -0.084 0.000 2.092 376 R HA -0.148 4.192 4.340 0.000 0.000 0.231 376 R C 1.705 177.911 176.300 -0.157 0.000 1.119 376 R CA 1.801 57.821 56.100 -0.134 0.000 0.970 376 R CB -0.121 30.064 30.300 -0.192 0.000 0.864 376 R HN 0.367 nan 8.270 nan 0.000 0.440 377 N N -0.844 117.710 118.700 -0.244 0.000 2.482 377 N HA 0.019 4.759 4.740 0.000 0.000 0.179 377 N C 0.158 175.329 175.510 -0.566 0.000 1.039 377 N CA 0.815 53.564 53.050 -0.501 0.000 0.884 377 N CB 0.387 38.192 38.487 -1.137 0.000 1.113 377 N HN 0.187 nan 8.380 nan 0.000 0.440 378 F N 0.026 120.060 119.950 0.140 0.000 2.791 378 F HA 0.383 4.910 4.527 0.000 0.000 0.316 378 F C 0.868 176.750 175.800 0.135 0.000 1.134 378 F CA -0.789 57.325 58.000 0.189 0.000 1.222 378 F CB -0.036 39.108 39.000 0.240 0.000 1.034 378 F HN -0.252 nan 8.300 nan 0.000 0.516 379 S N 0.254 116.000 115.700 0.077 0.000 2.681 379 S HA 0.635 5.105 4.470 0.000 0.000 0.270 379 S C 1.722 175.991 174.600 -0.551 0.000 1.209 379 S CA 0.193 58.293 58.200 -0.167 0.000 0.988 379 S CB 1.209 64.341 63.200 -0.114 0.000 1.006 379 S HN 0.245 nan 8.310 nan 0.000 0.558 380 A N 1.626 123.798 122.820 -1.079 0.000 1.948 380 A HA 0.040 4.361 4.320 0.000 0.000 0.220 380 A C 1.743 179.021 177.584 -0.510 0.000 1.177 380 A CA 1.921 53.228 52.037 -1.217 0.000 0.636 380 A CB -1.384 16.994 19.000 -1.036 0.000 0.815 380 A HN 1.083 nan 8.150 nan 0.000 0.449 381 G N -0.503 108.101 108.800 -0.327 0.000 3.448 381 G HA2 0.433 4.393 3.960 0.000 0.000 0.261 381 G HA3 0.433 4.393 3.960 0.000 0.000 0.261 381 G C 0.584 175.393 174.900 -0.152 0.000 1.173 381 G CA 0.361 45.346 45.100 -0.192 0.000 0.835 381 G HN 0.708 nan 8.290 nan 0.000 0.534 382 G N -0.174 108.538 108.800 -0.146 0.000 2.483 382 G HA2 0.327 4.287 3.960 0.000 0.000 0.248 382 G HA3 0.327 4.287 3.960 0.000 0.000 0.248 382 G C 1.286 176.134 174.900 -0.087 0.000 1.248 382 G CA 0.224 45.266 45.100 -0.096 0.000 0.838 382 G HN 0.528 nan 8.290 nan 0.000 0.566 383 V N 0.036 119.866 119.914 -0.140 0.000 2.759 383 V HA -0.032 4.089 4.120 0.000 0.000 0.256 383 V C 1.907 177.824 176.094 -0.295 0.000 1.080 383 V CA 1.338 63.493 62.300 -0.243 0.000 1.101 383 V CB -0.979 30.634 31.823 -0.349 0.000 0.698 383 V HN 0.551 nan 8.190 nan 0.000 0.477 384 F N 0.745 120.656 119.950 -0.064 0.000 2.243 384 F HA 0.215 4.742 4.527 0.000 0.000 0.287 384 F C 2.489 178.472 175.800 0.304 0.000 1.067 384 F CA 1.246 59.332 58.000 0.144 0.000 1.304 384 F CB -0.504 38.437 39.000 -0.098 0.000 1.087 384 F HN 0.131 nan 8.300 nan 0.000 0.513 385 E N 0.894 121.341 120.200 0.412 0.000 2.097 385 E HA -0.273 4.077 4.350 0.000 0.000 0.196 385 E C 1.991 178.682 176.600 0.152 0.000 1.000 385 E CA 1.759 58.372 56.400 0.355 0.000 0.804 385 E CB -0.358 29.515 29.700 0.289 0.000 0.740 385 E HN 0.399 nan 8.360 nan 0.000 0.454 386 Q N -0.297 119.530 119.800 0.044 0.000 2.217 386 Q HA -0.212 4.128 4.340 0.000 0.000 0.209 386 Q C 1.451 177.408 176.000 -0.071 0.000 0.988 386 Q CA 1.697 57.478 55.803 -0.037 0.000 0.878 386 Q CB -0.093 28.604 28.738 -0.069 0.000 0.909 386 Q HN 0.431 nan 8.270 nan 0.000 0.424 387 D N -0.203 120.152 120.400 -0.075 0.000 2.249 387 D HA -0.074 4.567 4.640 0.000 0.000 0.205 387 D C 1.144 177.270 176.300 -0.290 0.000 0.962 387 D CA 0.502 54.390 54.000 -0.187 0.000 0.860 387 D CB -0.003 40.635 40.800 -0.271 0.000 0.955 387 D HN 0.199 nan 8.370 nan 0.000 0.505 388 D N 0.919 121.160 120.400 -0.265 0.000 2.077 388 D HA -0.110 4.530 4.640 0.000 0.000 0.193 388 D C 2.186 177.754 176.300 -1.220 0.000 0.989 388 D CA 1.360 54.931 54.000 -0.715 0.000 0.831 388 D CB -0.580 39.938 40.800 -0.470 0.000 0.979 388 D HN 0.228 nan 8.370 nan 0.000 0.449 389 G N 0.406 108.823 108.800 -0.638 0.000 2.470 389 G HA2 -0.262 3.699 3.960 0.000 0.000 0.220 389 G HA3 -0.262 3.699 3.960 0.000 0.000 0.220 389 G C 1.584 176.401 174.900 -0.138 0.000 1.121 389 G CA 0.859 45.811 45.100 -0.247 0.000 0.766 389 G HN 0.223 nan 8.290 nan 0.000 0.553 390 E N 1.188 121.276 120.200 -0.188 0.000 2.046 390 E HA -0.054 4.296 4.350 0.000 0.000 0.190 390 E C 2.222 178.738 176.600 -0.140 0.000 0.982 390 E CA 1.423 57.749 56.400 -0.123 0.000 0.800 390 E CB -0.489 29.140 29.700 -0.118 0.000 0.756 390 E HN 0.534 nan 8.360 nan 0.000 0.449 391 N N -0.653 117.907 118.700 -0.233 0.000 2.084 391 N HA -0.156 4.584 4.740 0.000 0.000 0.190 391 N C 1.279 176.730 175.510 -0.098 0.000 1.030 391 N CA 1.399 54.340 53.050 -0.183 0.000 0.849 391 N CB -0.227 38.132 38.487 -0.213 0.000 1.012 391 N HN 0.282 nan 8.380 nan 0.000 0.423 392 W N 0.692 121.876 121.300 -0.193 0.000 2.425 392 W HA 0.042 4.702 4.660 0.000 0.000 0.277 392 W C 1.897 178.248 176.519 -0.280 0.000 1.231 392 W CA 0.095 57.242 57.345 -0.331 0.000 1.248 392 W CB -1.201 28.131 29.460 -0.213 0.000 1.117 392 W HN -0.060 nan 8.180 nan 0.000 0.568 393 V N 0.603 120.548 119.914 0.051 0.000 2.358 393 V HA -0.226 3.894 4.120 0.000 0.000 0.246 393 V C 2.335 178.407 176.094 -0.035 0.000 1.047 393 V CA 1.814 64.126 62.300 0.020 0.000 1.035 393 V CB -0.482 31.360 31.823 0.032 0.000 0.658 393 V HN 0.033 nan 8.190 nan 0.000 0.452 394 E N -0.206 119.957 120.200 -0.062 0.000 2.208 394 E HA -0.093 4.257 4.350 0.000 0.000 0.193 394 E C 2.131 178.669 176.600 -0.102 0.000 0.988 394 E CA 1.032 57.390 56.400 -0.069 0.000 0.828 394 E CB -0.081 29.579 29.700 -0.068 0.000 0.763 394 E HN 0.595 nan 8.360 nan 0.000 0.478 395 I N 0.686 121.145 120.570 -0.185 0.000 2.202 395 I HA -0.272 3.898 4.170 0.000 0.000 0.242 395 I C 2.644 178.649 176.117 -0.187 0.000 1.091 395 I CA 0.998 62.137 61.300 -0.269 0.000 1.368 395 I CB -0.194 37.436 38.000 -0.616 0.000 1.058 395 I HN 0.017 nan 8.210 nan 0.000 0.410 396 Q N 1.263 120.960 119.800 -0.172 0.000 2.084 396 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 396 Q C 2.077 178.077 176.000 0.001 0.000 0.978 396 Q CA 1.722 57.506 55.803 -0.032 0.000 0.844 396 Q CB -0.108 28.634 28.738 0.006 0.000 0.898 396 Q HN 0.183 nan 8.270 nan 0.000 0.426 397 K N -0.673 119.719 120.400 -0.014 0.000 2.063 397 K HA -0.075 4.245 4.320 0.000 0.000 0.208 397 K C 1.847 178.450 176.600 0.004 0.000 1.048 397 K CA 1.819 58.107 56.287 0.001 0.000 0.928 397 K CB -0.979 31.518 32.500 -0.004 0.000 0.713 397 K HN 0.291 nan 8.250 nan 0.000 0.442 398 G N 0.556 109.349 108.800 -0.012 0.000 2.422 398 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 398 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 398 G C 1.356 176.265 174.900 0.015 0.000 1.146 398 G CA 0.827 45.925 45.100 -0.004 0.000 0.769 398 G HN 0.320 nan 8.290 nan 0.000 0.547 399 L N -0.062 121.176 121.223 0.025 0.000 2.633 399 L HA 0.061 4.402 4.340 0.000 0.000 0.235 399 L C 2.857 179.765 176.870 0.062 0.000 1.163 399 L CA 0.145 55.018 54.840 0.055 0.000 0.859 399 L CB -0.139 41.978 42.059 0.097 0.000 0.973 399 L HN 0.203 nan 8.230 nan 0.000 0.451 400 R N 0.008 120.540 120.500 0.053 0.000 2.189 400 R HA 0.014 4.355 4.340 0.000 0.000 0.218 400 R C 1.206 177.549 176.300 0.072 0.000 1.074 400 R CA 0.485 56.621 56.100 0.060 0.000 0.991 400 R CB -0.228 30.101 30.300 0.048 0.000 0.883 400 R HN 0.291 nan 8.270 nan 0.000 0.457 401 G N -0.627 108.212 108.800 0.065 0.000 2.467 401 G HA2 -0.061 3.899 3.960 0.000 0.000 0.257 401 G HA3 -0.061 3.899 3.960 0.000 0.000 0.257 401 G C -0.016 174.949 174.900 0.110 0.000 1.227 401 G CA -0.451 44.700 45.100 0.085 0.000 0.835 401 G HN 0.153 nan 8.290 nan 0.000 0.556 402 Y N 1.425 121.741 120.300 0.027 0.000 2.114 402 Y HA -0.096 4.455 4.550 0.000 0.000 0.284 402 Y C 2.498 178.415 175.900 0.028 0.000 1.143 402 Y CA 1.938 60.055 58.100 0.028 0.000 1.135 402 Y CB 0.203 38.676 38.460 0.022 0.000 0.980 402 Y HN 0.370 nan 8.280 nan 0.000 0.499 403 K N 0.417 120.792 120.400 -0.041 0.000 2.283 403 K HA 0.013 4.334 4.320 0.000 0.000 0.202 403 K C 2.073 178.606 176.600 -0.112 0.000 1.048 403 K CA 0.917 57.126 56.287 -0.129 0.000 0.948 403 K CB -0.603 31.914 32.500 0.028 0.000 0.742 403 K HN 0.448 nan 8.250 nan 0.000 0.458 404 A N 1.199 123.985 122.820 -0.056 0.000 2.209 404 A HA -0.071 4.249 4.320 0.000 0.000 0.212 404 A C 1.603 179.162 177.584 -0.042 0.000 1.158 404 A CA 1.019 53.037 52.037 -0.032 0.000 0.742 404 A CB -0.039 18.961 19.000 0.001 0.000 0.790 404 A HN 0.187 nan 8.150 nan 0.000 0.472 405 K N -0.424 119.917 120.400 -0.099 0.000 2.374 405 K HA 0.053 4.373 4.320 0.000 0.000 0.202 405 K C 1.662 178.175 176.600 -0.146 0.000 1.040 405 K CA 0.704 56.939 56.287 -0.087 0.000 1.085 405 K CB 0.454 32.920 32.500 -0.056 0.000 0.873 405 K HN 0.550 nan 8.250 nan 0.000 0.539 406 S N 0.171 115.741 115.700 -0.216 0.000 2.406 406 S HA 0.040 4.511 4.470 0.000 0.000 0.224 406 S C 0.848 175.382 174.600 -0.109 0.000 1.030 406 S CA 0.165 58.231 58.200 -0.223 0.000 0.958 406 S CB 0.139 63.157 63.200 -0.303 0.000 0.811 406 S HN 0.053 nan 8.310 nan 0.000 0.489 407 Q N 2.316 122.069 119.800 -0.079 0.000 2.274 407 Q HA 0.520 4.860 4.340 0.000 0.000 0.260 407 Q C -2.718 173.258 176.000 -0.039 0.000 0.974 407 Q CA -2.386 53.388 55.803 -0.048 0.000 0.876 407 Q CB 1.576 30.292 28.738 -0.037 0.000 1.297 407 Q HN 0.303 nan 8.270 nan 0.000 0.446 408 P HA 0.183 nan 4.420 nan 0.000 0.272 408 P C -0.497 176.779 177.300 -0.040 0.000 1.240 408 P CA -0.204 62.870 63.100 -0.044 0.000 0.791 408 P CB 0.873 32.545 31.700 -0.046 0.000 0.978 409 L N 1.206 122.398 121.223 -0.052 0.000 2.343 409 L HA 0.332 4.672 4.340 0.000 0.000 0.275 409 L C 1.003 177.839 176.870 -0.056 0.000 1.056 409 L CA -0.789 54.026 54.840 -0.041 0.000 0.804 409 L CB 0.548 42.592 42.059 -0.025 0.000 1.203 409 L HN 0.391 nan 8.230 nan 0.000 0.440 410 N N 1.355 120.036 118.700 -0.033 0.000 2.452 410 N HA 0.319 5.059 4.740 0.000 0.000 0.266 410 N C -0.351 175.135 175.510 -0.040 0.000 1.175 410 N CA 0.047 53.078 53.050 -0.032 0.000 0.945 410 N CB 0.794 39.274 38.487 -0.012 0.000 1.063 410 N HN 0.702 nan 8.380 nan 0.000 0.472 411 A N 3.660 126.449 122.820 -0.051 0.000 3.129 411 A HA 0.194 4.514 4.320 0.000 0.000 0.282 411 A C 0.231 177.792 177.584 -0.039 0.000 0.948 411 A CA -0.463 51.546 52.037 -0.045 0.000 1.027 411 A CB 0.227 19.189 19.000 -0.064 0.000 1.123 411 A HN 0.827 nan 8.150 nan 0.000 0.485 412 Q N -0.109 119.667 119.800 -0.041 0.000 2.281 412 Q HA 0.294 4.634 4.340 0.000 0.000 0.215 412 Q C 0.229 176.204 176.000 -0.043 0.000 0.867 412 Q CA 0.015 55.795 55.803 -0.038 0.000 0.940 412 Q CB 0.398 29.117 28.738 -0.031 0.000 1.111 412 Q HN 0.708 nan 8.270 nan 0.000 0.513 413 M N 0.577 120.139 119.600 -0.063 0.000 2.252 413 M HA 0.058 4.538 4.480 0.000 0.000 0.348 413 M C 0.831 177.107 176.300 -0.040 0.000 1.334 413 M CA 0.980 56.236 55.300 -0.074 0.000 1.071 413 M CB 0.322 32.835 32.600 -0.146 0.000 1.763 413 M HN 0.487 nan 8.290 nan 0.000 0.452 414 G N 3.364 112.155 108.800 -0.015 0.000 2.249 414 G HA2 -0.253 3.707 3.960 0.000 0.000 0.273 414 G HA3 -0.253 3.707 3.960 0.000 0.000 0.273 414 G C -0.363 174.529 174.900 -0.012 0.000 1.036 414 G CA -0.282 44.819 45.100 0.001 0.000 0.824 414 G HN 0.616 nan 8.290 nan 0.000 0.504 415 L N 0.574 121.787 121.223 -0.017 0.000 2.407 415 L HA 0.533 4.873 4.340 0.000 0.000 0.282 415 L C 1.529 178.391 176.870 -0.014 0.000 1.110 415 L CA 1.589 56.417 54.840 -0.021 0.000 0.863 415 L CB 0.281 42.327 42.059 -0.022 0.000 1.207 415 L HN 1.374 nan 8.230 nan 0.000 0.454 416 G N 3.860 112.651 108.800 -0.015 0.000 2.143 416 G HA2 -0.326 3.634 3.960 0.000 0.000 0.248 416 G HA3 -0.326 3.634 3.960 0.000 0.000 0.248 416 G C 1.083 175.984 174.900 0.002 0.000 0.991 416 G CA 0.656 45.751 45.100 -0.008 0.000 0.689 416 G HN 0.654 nan 8.290 nan 0.000 0.522 417 R N -0.323 120.180 120.500 0.005 0.000 2.365 417 R HA 0.313 4.653 4.340 0.000 0.000 0.223 417 R C 1.216 177.534 176.300 0.029 0.000 0.899 417 R CA 0.563 56.673 56.100 0.016 0.000 1.059 417 R CB 0.594 30.904 30.300 0.016 0.000 1.086 417 R HN 0.303 nan 8.270 nan 0.000 0.522 418 S N 1.644 117.355 115.700 0.019 0.000 2.525 418 S HA 0.168 4.638 4.470 0.000 0.000 0.278 418 S C -0.520 174.105 174.600 0.041 0.000 1.234 418 S CA -0.669 57.545 58.200 0.024 0.000 1.058 418 S CB 0.804 63.999 63.200 -0.009 0.000 0.983 418 S HN 0.241 nan 8.310 nan 0.000 0.495 419 Q N 1.843 121.689 119.800 0.076 0.000 2.413 419 Q HA 0.499 4.839 4.340 0.000 0.000 0.276 419 Q C 0.266 176.341 176.000 0.126 0.000 1.099 419 Q CA -0.902 54.957 55.803 0.093 0.000 0.814 419 Q CB 1.076 29.877 28.738 0.104 0.000 1.379 419 Q HN 0.580 nan 8.270 nan 0.000 0.436 420 T N -2.315 112.307 114.554 0.114 0.000 3.100 420 T HA 0.237 4.588 4.350 0.000 0.000 0.253 420 T C 0.703 175.501 174.700 0.162 0.000 1.118 420 T CA 0.307 62.488 62.100 0.135 0.000 1.058 420 T CB -0.013 68.915 68.868 0.100 0.000 0.953 420 T HN 0.666 nan 8.240 nan 0.000 0.515 421 G N 0.601 109.496 108.800 0.159 0.000 2.671 421 G HA2 0.537 4.498 3.960 0.000 0.000 0.318 421 G HA3 0.537 4.498 3.960 0.000 0.000 0.318 421 G C -1.599 173.420 174.900 0.198 0.000 1.250 421 G CA -0.570 44.620 45.100 0.151 0.000 1.028 421 G HN 0.516 nan 8.290 nan 0.000 0.501 422 H N 3.147 122.290 119.070 0.122 0.000 2.667 422 H HA 0.498 5.054 4.556 0.000 0.000 0.353 422 H C -1.313 174.050 175.328 0.058 0.000 1.072 422 H CA -1.469 54.654 56.048 0.125 0.000 1.214 422 H CB 3.049 32.950 29.762 0.231 0.000 1.600 422 H HN 0.275 nan 8.280 nan 0.000 0.527 423 P HA -0.130 nan 4.420 nan 0.000 0.216 423 P C 0.257 177.457 177.300 -0.166 0.000 1.150 423 P CA 1.248 64.224 63.100 -0.207 0.000 0.837 423 P CB 0.718 32.257 31.700 -0.269 0.000 0.786 424 D N -0.933 119.350 120.400 -0.194 0.000 2.290 424 D HA 0.061 4.701 4.640 0.000 0.000 0.224 424 D C 0.439 176.480 176.300 -0.432 0.000 0.967 424 D CA 0.763 54.477 54.000 -0.477 0.000 0.893 424 D CB -0.088 40.083 40.800 -1.047 0.000 1.037 424 D HN 0.230 nan 8.370 nan 0.000 0.477 425 F N 2.017 122.215 119.950 0.414 0.000 2.444 425 F HA 0.363 4.891 4.527 0.000 0.000 0.342 425 F C -2.015 173.939 175.800 0.257 0.000 1.121 425 F CA -2.454 55.693 58.000 0.245 0.000 0.997 425 F CB 1.717 40.949 39.000 0.387 0.000 1.130 425 F HN -0.232 nan 8.300 nan 0.000 0.454 426 P HA 0.354 nan 4.420 nan 0.000 0.274 426 P C 0.377 177.943 177.300 0.443 0.000 1.256 426 P CA 0.193 63.452 63.100 0.265 0.000 0.795 426 P CB 1.005 32.767 31.700 0.103 0.000 1.038 427 G N 0.719 109.774 108.800 0.424 0.000 2.698 427 G HA2 -0.239 3.721 3.960 0.000 0.000 0.233 427 G HA3 -0.239 3.721 3.960 0.000 0.000 0.233 427 G C -0.288 174.861 174.900 0.415 0.000 1.352 427 G CA -0.376 45.054 45.100 0.550 0.000 0.879 427 G HN 0.789 nan 8.290 nan 0.000 0.567 428 N N -0.261 118.591 118.700 0.254 0.000 2.431 428 N HA 0.439 5.179 4.740 0.000 0.000 0.265 428 N C -0.212 175.373 175.510 0.125 0.000 1.184 428 N CA 0.264 53.373 53.050 0.099 0.000 0.943 428 N CB 0.790 39.241 38.487 -0.060 0.000 1.080 428 N HN 0.770 nan 8.380 nan 0.000 0.477 429 V N 1.907 121.907 119.914 0.144 0.000 2.588 429 V HA 0.819 4.940 4.120 0.000 0.000 0.304 429 V C 0.773 176.880 176.094 0.022 0.000 1.042 429 V CA -0.694 61.669 62.300 0.105 0.000 0.877 429 V CB 1.470 33.379 31.823 0.143 0.000 0.996 429 V HN 0.726 nan 8.190 nan 0.000 0.425 430 G N 1.726 110.492 108.800 -0.056 0.000 3.176 430 G HA2 0.524 4.484 3.960 0.000 0.000 0.272 430 G HA3 0.524 4.484 3.960 0.000 0.000 0.272 430 G C -1.654 173.212 174.900 -0.057 0.000 1.349 430 G CA -0.722 44.363 45.100 -0.026 0.000 0.953 430 G HN 0.437 nan 8.290 nan 0.000 0.559 431 Y N -0.200 120.021 120.300 -0.131 0.000 2.379 431 Y HA 0.270 4.820 4.550 0.000 0.000 0.337 431 Y C 1.630 177.376 175.900 -0.258 0.000 1.238 431 Y CA 0.111 58.117 58.100 -0.157 0.000 1.405 431 Y CB 1.604 40.030 38.460 -0.056 0.000 1.310 431 Y HN 0.241 nan 8.280 nan 0.000 0.569 432 V N 5.763 125.072 119.914 -1.008 0.000 2.407 432 V HA -0.250 3.870 4.120 0.000 0.000 0.248 432 V C 0.007 175.617 176.094 -0.807 0.000 1.055 432 V CA 1.590 63.277 62.300 -1.020 0.000 1.049 432 V CB -0.680 30.435 31.823 -1.179 0.000 0.662 432 V HN 0.676 nan 8.190 nan 0.000 0.455 433 Y N 1.060 120.974 120.300 -0.643 0.000 2.714 433 Y HA 0.703 5.254 4.550 0.000 0.000 0.333 433 Y C 0.320 176.159 175.900 -0.102 0.000 1.220 433 Y CA -0.182 57.804 58.100 -0.191 0.000 1.513 433 Y CB -0.273 38.216 38.460 0.049 0.000 1.435 433 Y HN 0.274 nan 8.280 nan 0.000 0.489 434 A N 1.022 123.833 122.820 -0.015 0.000 2.564 434 A HA 0.765 5.085 4.320 0.000 0.000 0.288 434 A C -0.242 177.315 177.584 -0.046 0.000 1.164 434 A CA -0.825 51.194 52.037 -0.029 0.000 0.712 434 A CB 1.480 20.470 19.000 -0.017 0.000 1.303 434 A HN 0.447 nan 8.150 nan 0.000 0.418 435 E N -0.952 119.221 120.200 -0.046 0.000 2.887 435 E HA 0.156 4.506 4.350 0.000 0.000 0.206 435 E C 0.493 177.077 176.600 -0.027 0.000 0.983 435 E CA -0.005 56.379 56.400 -0.028 0.000 1.141 435 E CB 0.621 30.302 29.700 -0.032 0.000 1.061 435 E HN 0.654 nan 8.360 nan 0.000 0.468 436 E N 0.425 120.595 120.200 -0.050 0.000 2.046 436 E HA -0.042 4.308 4.350 0.000 0.000 0.190 436 E C 1.786 178.332 176.600 -0.090 0.000 0.982 436 E CA 1.475 57.833 56.400 -0.069 0.000 0.800 436 E CB 0.009 29.659 29.700 -0.082 0.000 0.756 436 E HN 0.286 nan 8.360 nan 0.000 0.449 437 A N 0.592 123.351 122.820 -0.101 0.000 2.015 437 A HA 0.032 4.352 4.320 0.000 0.000 0.219 437 A C 2.335 179.872 177.584 -0.078 0.000 1.163 437 A CA 1.674 53.637 52.037 -0.124 0.000 0.646 437 A CB -0.767 18.166 19.000 -0.111 0.000 0.806 437 A HN 0.358 nan 8.150 nan 0.000 0.448 438 A N 0.132 122.939 122.820 -0.020 0.000 1.855 438 A HA -0.150 4.170 4.320 0.000 0.000 0.215 438 A C 2.221 179.868 177.584 0.106 0.000 1.191 438 A CA 1.436 53.497 52.037 0.040 0.000 0.613 438 A CB -0.490 18.580 19.000 0.116 0.000 0.829 438 A HN 0.517 nan 8.150 nan 0.000 0.442 439 R N -0.869 119.675 120.500 0.074 0.000 2.127 439 R HA -0.125 4.215 4.340 0.000 0.000 0.238 439 R C 2.273 178.593 176.300 0.034 0.000 1.134 439 R CA 1.099 57.242 56.100 0.071 0.000 0.975 439 R CB -0.542 29.759 30.300 0.001 0.000 0.865 439 R HN 0.556 nan 8.270 nan 0.000 0.447 440 G N 0.515 109.282 108.800 -0.055 0.000 2.403 440 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 440 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 440 G C 1.374 176.172 174.900 -0.170 0.000 1.154 440 G CA 0.183 45.211 45.100 -0.120 0.000 0.784 440 G HN 0.156 nan 8.290 nan 0.000 0.538 441 M N -0.798 118.687 119.600 -0.192 0.000 2.099 441 M HA 0.028 4.509 4.480 0.000 0.000 0.262 441 M C 2.323 178.450 176.300 -0.289 0.000 1.067 441 M CA 1.270 56.387 55.300 -0.305 0.000 1.124 441 M CB -0.075 32.362 32.600 -0.272 0.000 1.353 441 M HN 0.368 nan 8.290 nan 0.000 0.410 442 Y N -1.512 118.741 120.300 -0.078 0.000 2.314 442 Y HA -0.244 4.306 4.550 0.000 0.000 0.293 442 Y C 2.412 178.332 175.900 0.034 0.000 1.129 442 Y CA 1.630 59.694 58.100 -0.058 0.000 1.201 442 Y CB -0.463 37.914 38.460 -0.138 0.000 0.999 442 Y HN 0.434 nan 8.280 nan 0.000 0.541 443 H N -1.335 117.765 119.070 0.050 0.000 2.357 443 H HA -0.177 4.379 4.556 0.000 0.000 0.301 443 H C 2.132 177.408 175.328 -0.087 0.000 1.082 443 H CA 2.147 58.190 56.048 -0.008 0.000 1.342 443 H CB -0.134 29.603 29.762 -0.042 0.000 1.389 443 H HN 0.338 nan 8.280 nan 0.000 0.511 444 H N -1.332 117.565 119.070 -0.289 0.000 2.428 444 H HA -0.099 4.458 4.556 0.000 0.000 0.296 444 H C 1.994 177.018 175.328 -0.506 0.000 1.062 444 H CA 1.590 57.315 56.048 -0.539 0.000 1.350 444 H CB -0.466 28.781 29.762 -0.858 0.000 1.403 444 H HN 0.563 nan 8.280 nan 0.000 0.533 445 W N 0.538 121.504 121.300 -0.557 0.000 2.355 445 W HA -0.259 4.402 4.660 0.000 0.000 0.309 445 W C 2.346 178.702 176.519 -0.271 0.000 1.206 445 W CA 2.014 59.207 57.345 -0.255 0.000 1.284 445 W CB -0.267 29.175 29.460 -0.030 0.000 1.145 445 W HN 0.231 nan 8.180 nan 0.000 0.502 446 M N 1.001 120.542 119.600 -0.099 0.000 2.117 446 M HA -0.180 4.300 4.480 0.000 0.000 0.262 446 M C 1.966 177.983 176.300 -0.472 0.000 1.065 446 M CA 1.906 57.019 55.300 -0.313 0.000 1.114 446 M CB -0.835 31.708 32.600 -0.094 0.000 1.361 446 M HN 0.101 nan 8.290 nan 0.000 0.408 447 R N -0.369 119.821 120.500 -0.516 0.000 2.096 447 R HA -0.073 4.267 4.340 0.000 0.000 0.235 447 R C 2.135 178.139 176.300 -0.492 0.000 1.127 447 R CA 1.577 57.391 56.100 -0.477 0.000 0.968 447 R CB -0.248 29.782 30.300 -0.451 0.000 0.861 447 R HN 0.484 nan 8.270 nan 0.000 0.440 448 M N -0.541 118.678 119.600 -0.635 0.000 2.562 448 M HA -0.007 4.474 4.480 0.000 0.000 0.257 448 M C 1.651 177.634 176.300 -0.529 0.000 1.099 448 M CA 0.826 55.776 55.300 -0.584 0.000 1.099 448 M CB 0.273 32.532 32.600 -0.568 0.000 1.427 448 M HN 0.122 nan 8.290 nan 0.000 0.489 449 M N -1.124 118.113 119.600 -0.606 0.000 2.534 449 M HA 0.044 4.524 4.480 0.000 0.000 0.263 449 M C 2.008 178.069 176.300 -0.398 0.000 1.152 449 M CA 1.051 55.998 55.300 -0.588 0.000 1.145 449 M CB -0.285 31.763 32.600 -0.919 0.000 1.333 449 M HN 0.226 nan 8.290 nan 0.000 0.477 450 S N -0.752 114.738 115.700 -0.350 0.000 2.540 450 S HA 0.203 4.673 4.470 0.000 0.000 0.218 450 S C 0.159 174.646 174.600 -0.188 0.000 0.977 450 S CA -0.362 57.701 58.200 -0.228 0.000 0.918 450 S CB 0.122 63.208 63.200 -0.191 0.000 0.806 450 S HN 0.383 nan 8.310 nan 0.000 0.496 451 E N 2.077 122.140 120.200 -0.228 0.000 2.255 451 E HA 0.298 4.648 4.350 0.000 0.000 0.256 451 E C -2.232 174.231 176.600 -0.229 0.000 0.887 451 E CA -2.094 54.191 56.400 -0.191 0.000 0.782 451 E CB 2.159 31.755 29.700 -0.173 0.000 1.214 451 E HN 0.113 nan 8.360 nan 0.000 0.417 452 P HA -0.071 nan 4.420 nan 0.000 0.221 452 P C 0.469 177.653 177.300 -0.194 0.000 1.155 452 P CA 0.477 63.469 63.100 -0.181 0.000 0.812 452 P CB 0.499 32.132 31.700 -0.113 0.000 0.801 453 S N -1.219 114.399 115.700 -0.136 0.000 2.508 453 S HA 0.227 4.697 4.470 0.000 0.000 0.284 453 S C 0.404 174.975 174.600 -0.048 0.000 1.192 453 S CA -0.734 57.427 58.200 -0.065 0.000 1.070 453 S CB 0.177 63.379 63.200 0.002 0.000 1.004 453 S HN 0.042 nan 8.310 nan 0.000 0.493 454 W N 3.355 124.676 121.300 0.034 0.000 2.525 454 W HA -0.021 4.639 4.660 0.000 0.000 0.259 454 W C 2.328 178.869 176.519 0.037 0.000 1.253 454 W CA 0.512 57.892 57.345 0.057 0.000 1.262 454 W CB -0.134 29.363 29.460 0.062 0.000 1.122 454 W HN 0.930 nan 8.180 nan 0.000 0.607 455 A N 0.233 123.189 122.820 0.226 0.000 1.908 455 A HA -0.284 4.036 4.320 0.000 0.000 0.218 455 A C 1.982 179.633 177.584 0.112 0.000 1.181 455 A CA 2.716 54.835 52.037 0.136 0.000 0.627 455 A CB -1.335 17.716 19.000 0.085 0.000 0.818 455 A HN 0.330 nan 8.150 nan 0.000 0.445 456 T N -2.379 112.233 114.554 0.097 0.000 2.937 456 T HA 0.126 4.476 4.350 0.000 0.000 0.260 456 T C 1.853 176.640 174.700 0.146 0.000 1.051 456 T CA 1.062 63.213 62.100 0.085 0.000 1.141 456 T CB -0.354 68.539 68.868 0.041 0.000 0.879 456 T HN 0.245 nan 8.240 nan 0.000 0.459 457 L N 1.174 122.517 121.223 0.201 0.000 2.072 457 L HA 0.111 4.451 4.340 0.000 0.000 0.205 457 L C 1.501 178.698 176.870 0.545 0.000 1.079 457 L CA 0.577 55.638 54.840 0.369 0.000 0.752 457 L CB -0.418 41.745 42.059 0.174 0.000 0.906 457 L HN 0.405 nan 8.230 nan 0.000 0.436 458 K N 1.796 122.438 120.400 0.402 0.000 2.485 458 K HA 0.101 4.421 4.320 0.000 0.000 0.277 458 K C -2.341 173.994 176.600 -0.441 0.000 0.990 458 K CA -1.179 55.087 56.287 -0.036 0.000 0.994 458 K CB -0.244 32.240 32.500 -0.027 0.000 0.906 458 K HN -0.050 nan 8.250 nan 0.000 0.488 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.595 63.100 -0.842 0.000 0.800 459 P CB 0.000 31.070 31.700 -1.050 0.000 0.726