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 2iag_1_B DATA FIRST_RESID 23 DATA SEQUENCE RTRRPGEPPL DLGSIPWLGY ALDFGKDAAS FLTRMKEKHG DIFTILVGGR DATA SEQUENCE YVTVLLDPHS YDAVVWEPRT RLDFHAYAIF LMERIFDVQL PHYSPSDEKA DATA SEQUENCE RMKLTLLHRE LQALTEAMYT NLHAVLLGDA TEAGSGWHEM GLLDFSYSFL DATA SEQUENCE LRAGYLTLYG IEALPRTHES QAQDRVHSAD VFHTFRQLDR LLPKLARGSL DATA SEQUENCE SVGDKDHMCS VKSRLWKLLS PARLARRAHR SKWLESYLLH LEEMGVSEEM DATA SEQUENCE QARALVLQLW ATQGNMGPAA FWLLLFLLKN PEALAAVRGE LESILWXXXX DATA SEQUENCE XXXXXXXXPQ KVLDSTPVLD SVLSESLRLT AAPFITREVV VDLAMPMADG DATA SEQUENCE REFNLRRGDR LLLFPFLSPQ RDPEIYTDPE VFKYNRFLNP DGSEKKDFYK DATA SEQUENCE DGKRLKNYNM PWGAGHNHCL GRSYAVNSIK QFVFLVLVHL DLELINADVE DATA SEQUENCE IPEFDLSRYG FGLMQPEHDV PVRYRIRPHH 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 23 R HA 0.000 nan 4.340 nan 0.000 0.208 23 R C 0.000 176.241 176.300 -0.098 0.000 0.893 23 R CA 0.000 56.022 56.100 -0.130 0.000 0.921 23 R CB 0.000 30.028 30.300 -0.453 0.000 0.687 24 T N 3.416 117.915 114.554 -0.092 0.000 2.841 24 T HA 0.395 4.745 4.350 0.001 0.000 0.283 24 T C -0.606 174.054 174.700 -0.067 0.000 1.000 24 T CA -0.702 61.363 62.100 -0.057 0.000 0.977 24 T CB 1.384 70.235 68.868 -0.028 0.000 0.979 24 T HN 0.417 nan 8.240 nan 0.000 0.446 25 R N 2.662 123.135 120.500 -0.045 0.000 2.449 25 R HA 0.194 4.535 4.340 0.001 0.000 0.296 25 R C 0.078 176.369 176.300 -0.016 0.000 1.047 25 R CA -0.044 56.036 56.100 -0.033 0.000 1.018 25 R CB 0.422 30.718 30.300 -0.006 0.000 0.962 25 R HN 0.567 nan 8.270 nan 0.000 0.428 26 R N 4.275 124.765 120.500 -0.016 0.000 2.546 26 R HA 0.301 4.642 4.340 0.001 0.000 0.266 26 R C -2.170 174.137 176.300 0.012 0.000 1.086 26 R CA -1.812 54.285 56.100 -0.005 0.000 1.160 26 R CB 0.326 30.619 30.300 -0.011 0.000 1.138 26 R HN 0.475 nan 8.270 nan 0.000 0.567 27 P HA 0.035 nan 4.420 nan 0.000 0.268 27 P C 0.350 177.660 177.300 0.017 0.000 1.204 27 P CA 0.674 63.782 63.100 0.015 0.000 0.768 27 P CB 0.707 32.410 31.700 0.004 0.000 0.842 28 G N 1.347 110.162 108.800 0.026 0.000 2.217 28 G HA2 -0.216 3.744 3.960 0.001 0.000 0.246 28 G HA3 -0.216 3.744 3.960 0.001 0.000 0.246 28 G C 0.048 175.021 174.900 0.123 0.000 0.990 28 G CA -0.290 44.818 45.100 0.012 0.000 0.627 28 G HN 0.558 nan 8.290 nan 0.000 0.522 29 E N 1.496 121.783 120.200 0.144 0.000 2.349 29 E HA 0.426 4.777 4.350 0.001 0.000 0.265 29 E C -2.222 174.534 176.600 0.260 0.000 1.064 29 E CA -1.838 54.671 56.400 0.182 0.000 0.886 29 E CB 0.878 30.614 29.700 0.061 0.000 1.036 29 E HN 0.164 nan 8.360 nan 0.000 0.413 30 P HA 0.031 nan 4.420 nan 0.000 0.270 30 P C -2.507 174.781 177.300 -0.020 0.000 1.227 30 P CA -0.939 62.099 63.100 -0.103 0.000 0.788 30 P CB -0.369 31.141 31.700 -0.317 0.000 0.926 31 P HA 0.001 nan 4.420 nan 0.000 0.264 31 P C -0.798 176.453 177.300 -0.082 0.000 1.179 31 P CA 0.535 63.630 63.100 -0.008 0.000 0.763 31 P CB 0.162 31.873 31.700 0.018 0.000 0.806 32 L N 3.370 124.565 121.223 -0.047 0.000 2.356 32 L HA 0.581 4.921 4.340 0.001 0.000 0.277 32 L C -1.018 175.862 176.870 0.016 0.000 0.996 32 L CA -0.160 54.661 54.840 -0.031 0.000 0.822 32 L CB 1.653 43.693 42.059 -0.032 0.000 1.256 32 L HN 0.129 nan 8.230 nan 0.000 0.413 33 D N 4.598 125.035 120.400 0.061 0.000 2.469 33 D HA 0.286 4.927 4.640 0.001 0.000 0.251 33 D C 0.415 176.879 176.300 0.272 0.000 1.173 33 D CA -0.206 53.908 54.000 0.191 0.000 0.882 33 D CB 1.379 42.310 40.800 0.217 0.000 1.129 33 D HN 0.666 nan 8.370 nan 0.000 0.549 34 L N 2.541 123.868 121.223 0.173 0.000 2.509 34 L HA 0.275 4.615 4.340 0.001 0.000 0.222 34 L C 1.603 178.405 176.870 -0.114 0.000 1.123 34 L CA 0.430 55.324 54.840 0.090 0.000 0.856 34 L CB -0.436 41.672 42.059 0.080 0.000 0.985 34 L HN 0.648 nan 8.230 nan 0.000 0.456 35 G N 0.128 108.820 108.800 -0.180 0.000 2.553 35 G HA2 -0.295 3.665 3.960 0.001 0.000 0.242 35 G HA3 -0.295 3.665 3.960 0.001 0.000 0.242 35 G C 0.447 175.215 174.900 -0.220 0.000 1.277 35 G CA 0.016 44.782 45.100 -0.556 0.000 0.910 35 G HN 0.115 nan 8.290 nan 0.000 0.576 36 S N -0.709 114.857 115.700 -0.223 0.000 2.613 36 S HA 0.362 4.833 4.470 0.001 0.000 0.235 36 S C 1.004 175.565 174.600 -0.064 0.000 1.073 36 S CA 0.344 58.491 58.200 -0.087 0.000 0.899 36 S CB 0.418 63.590 63.200 -0.046 0.000 0.818 36 S HN 0.550 nan 8.310 nan 0.000 0.484 37 I N 4.334 124.848 120.570 -0.093 0.000 2.312 37 I HA 0.264 4.435 4.170 0.001 0.000 0.291 37 I C -2.530 173.579 176.117 -0.014 0.000 1.031 37 I CA -2.478 58.800 61.300 -0.036 0.000 1.293 37 I CB 0.861 38.845 38.000 -0.026 0.000 1.403 37 I HN -0.057 nan 8.210 nan 0.000 0.484 38 P HA -0.217 nan 4.420 nan 0.000 0.261 38 P C 0.383 177.794 177.300 0.186 0.000 1.158 38 P CA 0.592 63.743 63.100 0.085 0.000 0.758 38 P CB 0.277 32.025 31.700 0.081 0.000 0.763 39 W N 2.662 123.925 121.300 -0.062 0.000 0.692 39 W HA -0.391 4.270 4.660 0.001 0.000 0.217 39 W C 1.459 177.908 176.519 -0.117 0.000 0.920 39 W CA 1.980 59.273 57.345 -0.087 0.000 0.374 39 W CB -1.944 27.477 29.460 -0.065 0.000 1.907 39 W HN 0.292 nan 8.180 nan 0.000 1.212 40 L N 0.622 121.922 121.223 0.128 0.000 2.093 40 L HA 0.041 4.381 4.340 0.001 0.000 0.208 40 L C 2.466 179.209 176.870 -0.212 0.000 1.085 40 L CA 1.905 56.715 54.840 -0.049 0.000 0.755 40 L CB -1.321 40.787 42.059 0.083 0.000 0.904 40 L HN 0.650 nan 8.230 nan 0.000 0.435 41 G N -0.126 108.556 108.800 -0.197 0.000 2.698 41 G HA2 -0.416 3.544 3.960 0.001 0.000 0.337 41 G HA3 -0.416 3.544 3.960 0.001 0.000 0.337 41 G C 0.471 175.158 174.900 -0.354 0.000 1.196 41 G CA 1.024 45.942 45.100 -0.302 0.000 0.965 41 G HN 0.380 nan 8.290 nan 0.000 0.550 42 Y N 2.279 122.509 120.300 -0.117 0.000 2.584 42 Y HA 0.519 5.069 4.550 0.001 0.000 0.254 42 Y C 2.573 178.323 175.900 -0.250 0.000 1.177 42 Y CA 0.664 58.655 58.100 -0.183 0.000 1.216 42 Y CB 0.223 38.565 38.460 -0.196 0.000 1.172 42 Y HN 0.646 nan 8.280 nan 0.000 0.529 43 A N 0.368 123.141 122.820 -0.077 0.000 1.927 43 A HA -0.266 4.055 4.320 0.001 0.000 0.220 43 A C 2.050 179.642 177.584 0.013 0.000 1.185 43 A CA 1.958 53.960 52.037 -0.059 0.000 0.639 43 A CB -0.721 18.233 19.000 -0.077 0.000 0.820 43 A HN 0.502 nan 8.150 nan 0.000 0.451 44 L N -0.118 121.109 121.223 0.008 0.000 2.005 44 L HA -0.172 4.169 4.340 0.001 0.000 0.207 44 L C 2.057 178.930 176.870 0.005 0.000 1.072 44 L CA 2.562 57.418 54.840 0.027 0.000 0.744 44 L CB -0.573 41.507 42.059 0.035 0.000 0.895 44 L HN 0.487 nan 8.230 nan 0.000 0.433 45 D N -1.274 119.096 120.400 -0.049 0.000 2.104 45 D HA -0.277 4.363 4.640 0.001 0.000 0.194 45 D C 1.924 178.041 176.300 -0.304 0.000 0.994 45 D CA 1.670 55.583 54.000 -0.145 0.000 0.830 45 D CB -0.371 40.321 40.800 -0.181 0.000 0.959 45 D HN 0.281 nan 8.370 nan 0.000 0.452 46 F N 1.371 120.914 119.950 -0.678 0.000 2.069 46 F HA -0.094 4.434 4.527 0.001 0.000 0.298 46 F C 2.405 178.155 175.800 -0.083 0.000 1.113 46 F CA 2.035 59.767 58.000 -0.447 0.000 1.214 46 F CB -0.608 38.162 39.000 -0.383 0.000 0.978 46 F HN -0.003 nan 8.300 nan 0.000 0.474 47 G N -0.231 108.663 108.800 0.157 0.000 2.418 47 G HA2 -0.280 3.680 3.960 0.001 0.000 0.217 47 G HA3 -0.280 3.680 3.960 0.001 0.000 0.217 47 G C 1.756 176.710 174.900 0.090 0.000 1.158 47 G CA 0.856 46.043 45.100 0.145 0.000 0.771 47 G HN 0.309 nan 8.290 nan 0.000 0.545 48 K N -0.615 119.827 120.400 0.069 0.000 2.044 48 K HA -0.119 4.201 4.320 0.001 0.000 0.210 48 K C 0.157 176.830 176.600 0.122 0.000 1.049 48 K CA 1.434 57.772 56.287 0.086 0.000 0.927 48 K CB 0.102 32.649 32.500 0.078 0.000 0.713 48 K HN 0.266 nan 8.250 nan 0.000 0.443 49 D N -2.302 118.169 120.400 0.118 0.000 2.474 49 D HA 0.162 4.802 4.640 0.001 0.000 0.234 49 D C -0.077 176.277 176.300 0.089 0.000 1.323 49 D CA 0.069 54.192 54.000 0.206 0.000 0.915 49 D CB 0.745 41.675 40.800 0.215 0.000 1.487 49 D HN 0.068 nan 8.370 nan 0.000 0.524 50 A N 2.190 124.972 122.820 -0.062 0.000 1.940 50 A HA 0.050 4.371 4.320 0.001 0.000 0.219 50 A C 2.151 179.587 177.584 -0.247 0.000 1.176 50 A CA 2.026 53.823 52.037 -0.400 0.000 0.631 50 A CB -0.249 18.310 19.000 -0.734 0.000 0.814 50 A HN 0.565 nan 8.150 nan 0.000 0.446 51 A N -0.924 121.647 122.820 -0.415 0.000 1.898 51 A HA -0.066 4.255 4.320 0.001 0.000 0.216 51 A C 2.498 180.124 177.584 0.068 0.000 1.181 51 A CA 2.114 54.082 52.037 -0.115 0.000 0.620 51 A CB -0.870 17.954 19.000 -0.292 0.000 0.819 51 A HN 0.595 nan 8.150 nan 0.000 0.442 52 S N -1.558 114.197 115.700 0.093 0.000 2.371 52 S HA -0.109 4.362 4.470 0.001 0.000 0.224 52 S C 1.793 176.453 174.600 0.100 0.000 1.029 52 S CA 1.375 59.644 58.200 0.115 0.000 0.978 52 S CB -0.529 62.758 63.200 0.145 0.000 0.833 52 S HN 0.583 nan 8.310 nan 0.000 0.466 53 F N 2.264 122.203 119.950 -0.019 0.000 2.102 53 F HA 0.050 4.578 4.527 0.001 0.000 0.298 53 F C 1.753 177.527 175.800 -0.044 0.000 1.105 53 F CA 1.555 59.529 58.000 -0.044 0.000 1.239 53 F CB -0.512 38.460 39.000 -0.047 0.000 0.991 53 F HN 0.193 nan 8.300 nan 0.000 0.474 54 L N -0.412 120.666 121.223 -0.242 0.000 2.201 54 L HA -0.175 4.166 4.340 0.001 0.000 0.212 54 L C 2.301 179.093 176.870 -0.129 0.000 1.105 54 L CA 1.456 56.160 54.840 -0.227 0.000 0.775 54 L CB -1.073 41.049 42.059 0.104 0.000 0.913 54 L HN 0.179 nan 8.230 nan 0.000 0.440 55 T N -0.570 113.949 114.554 -0.060 0.000 2.746 55 T HA -0.163 4.187 4.350 0.001 0.000 0.267 55 T C 2.051 176.674 174.700 -0.130 0.000 1.039 55 T CA 1.205 63.280 62.100 -0.042 0.000 1.142 55 T CB -0.100 68.774 68.868 0.009 0.000 0.866 55 T HN 0.309 nan 8.240 nan 0.000 0.444 56 R N 0.288 120.672 120.500 -0.193 0.000 2.066 56 R HA 0.056 4.397 4.340 0.001 0.000 0.232 56 R C 2.556 178.635 176.300 -0.367 0.000 1.131 56 R CA 1.050 57.015 56.100 -0.226 0.000 0.955 56 R CB -0.291 29.898 30.300 -0.184 0.000 0.851 56 R HN 0.292 nan 8.270 nan 0.000 0.432 57 M N 1.000 120.245 119.600 -0.592 0.000 2.108 57 M HA -0.188 4.293 4.480 0.001 0.000 0.261 57 M C 2.143 177.991 176.300 -0.752 0.000 1.066 57 M CA 1.613 56.417 55.300 -0.827 0.000 1.107 57 M CB -0.712 31.130 32.600 -1.264 0.000 1.356 57 M HN 0.074 nan 8.290 nan 0.000 0.406 58 K N 0.362 120.511 120.400 -0.418 0.000 2.057 58 K HA -0.159 4.162 4.320 0.001 0.000 0.206 58 K C 1.709 178.229 176.600 -0.134 0.000 1.050 58 K CA 1.331 57.541 56.287 -0.128 0.000 0.935 58 K CB 0.052 32.579 32.500 0.045 0.000 0.715 58 K HN 0.372 nan 8.250 nan 0.000 0.439 59 E N 0.255 120.357 120.200 -0.163 0.000 2.204 59 E HA -0.187 4.164 4.350 0.001 0.000 0.194 59 E C 1.877 178.358 176.600 -0.197 0.000 0.989 59 E CA 0.980 57.297 56.400 -0.138 0.000 0.824 59 E CB 0.139 29.770 29.700 -0.115 0.000 0.756 59 E HN 0.235 nan 8.360 nan 0.000 0.477 60 K N -0.136 120.068 120.400 -0.327 0.000 2.067 60 K HA -0.067 4.254 4.320 0.001 0.000 0.203 60 K C 1.534 177.807 176.600 -0.545 0.000 1.048 60 K CA 1.011 57.002 56.287 -0.494 0.000 0.954 60 K CB 0.283 32.358 32.500 -0.709 0.000 0.737 60 K HN 0.202 nan 8.250 nan 0.000 0.444 61 H N -1.335 117.602 119.070 -0.221 0.000 3.046 61 H HA 0.240 4.797 4.556 0.001 0.000 0.262 61 H C 0.916 176.236 175.328 -0.013 0.000 1.044 61 H CA 0.539 56.517 56.048 -0.116 0.000 1.209 61 H CB 1.368 31.045 29.762 -0.141 0.000 1.507 61 H HN 0.434 nan 8.280 nan 0.000 0.507 62 G N 1.647 110.496 108.800 0.083 0.000 2.545 62 G HA2 -0.256 3.705 3.960 0.001 0.000 0.216 62 G HA3 -0.256 3.705 3.960 0.001 0.000 0.216 62 G C -0.077 174.953 174.900 0.217 0.000 1.314 62 G CA 0.060 45.230 45.100 0.116 0.000 0.906 62 G HN 0.230 nan 8.290 nan 0.000 0.563 63 D N -0.086 120.406 120.400 0.153 0.000 2.347 63 D HA 0.179 4.820 4.640 0.001 0.000 0.215 63 D C 0.992 177.320 176.300 0.047 0.000 0.976 63 D CA 1.276 55.352 54.000 0.126 0.000 0.884 63 D CB 0.460 41.300 40.800 0.066 0.000 0.915 63 D HN 0.475 nan 8.370 nan 0.000 0.526 64 I N 0.443 121.019 120.570 0.009 0.000 2.571 64 I HA 0.330 4.501 4.170 0.001 0.000 0.289 64 I C -1.776 174.245 176.117 -0.160 0.000 1.115 64 I CA -0.898 60.246 61.300 -0.260 0.000 1.045 64 I CB 1.161 38.881 38.000 -0.466 0.000 1.238 64 I HN -0.251 nan 8.210 nan 0.000 0.424 65 F N 2.767 122.571 119.950 -0.243 0.000 2.719 65 F HA 0.611 5.139 4.527 0.001 0.000 0.309 65 F C -1.351 174.317 175.800 -0.220 0.000 1.138 65 F CA -0.791 57.040 58.000 -0.281 0.000 0.943 65 F CB 1.278 40.053 39.000 -0.374 0.000 1.304 65 F HN 0.132 nan 8.300 nan 0.000 0.445 66 T N 3.523 118.050 114.554 -0.046 0.000 2.771 66 T HA 0.722 5.073 4.350 0.001 0.000 0.281 66 T C -0.277 174.492 174.700 0.116 0.000 0.982 66 T CA -0.475 61.610 62.100 -0.024 0.000 0.978 66 T CB 1.015 69.856 68.868 -0.045 0.000 0.930 66 T HN 0.733 nan 8.240 nan 0.000 0.447 67 I N 0.834 121.499 120.570 0.158 0.000 2.603 67 I HA 0.720 4.891 4.170 0.001 0.000 0.300 67 I C -0.748 175.475 176.117 0.177 0.000 1.017 67 I CA -1.557 59.899 61.300 0.260 0.000 1.098 67 I CB 1.319 39.549 38.000 0.383 0.000 1.279 67 I HN 0.347 nan 8.210 nan 0.000 0.437 68 L N 6.479 127.812 121.223 0.184 0.000 2.305 68 L HA 0.660 5.001 4.340 0.001 0.000 0.281 68 L C -0.549 176.210 176.870 -0.185 0.000 1.085 68 L CA -0.084 54.691 54.840 -0.108 0.000 0.813 68 L CB 1.341 43.346 42.059 -0.089 0.000 1.157 68 L HN 0.626 nan 8.230 nan 0.000 0.436 69 V N 5.574 125.246 119.914 -0.404 0.000 2.610 69 V HA 0.640 4.761 4.120 0.001 0.000 0.288 69 V C 0.312 176.052 176.094 -0.591 0.000 1.055 69 V CA 0.296 62.344 62.300 -0.420 0.000 0.902 69 V CB 0.920 32.487 31.823 -0.426 0.000 1.030 69 V HN 1.240 nan 8.190 nan 0.000 0.448 70 G N 4.446 112.812 108.800 -0.723 0.000 2.272 70 G HA2 0.115 4.076 3.960 0.001 0.000 0.280 70 G HA3 0.115 4.076 3.960 0.001 0.000 0.280 70 G C 1.544 175.396 174.900 -1.747 0.000 1.067 70 G CA 0.940 45.352 45.100 -1.145 0.000 0.902 70 G HN 2.703 nan 8.290 nan 0.000 0.500 71 G N -1.539 106.100 108.800 -1.936 0.000 2.189 71 G HA2 -0.330 3.631 3.960 0.001 0.000 0.267 71 G HA3 -0.330 3.631 3.960 0.001 0.000 0.267 71 G C 0.552 174.915 174.900 -0.895 0.000 0.975 71 G CA 1.218 45.420 45.100 -1.496 0.000 0.644 71 G HN 0.994 nan 8.290 nan 0.000 0.537 72 R N -0.666 119.331 120.500 -0.839 0.000 2.532 72 R HA 0.554 4.895 4.340 0.001 0.000 0.295 72 R C -0.950 174.915 176.300 -0.726 0.000 0.968 72 R CA -0.693 55.028 56.100 -0.633 0.000 0.916 72 R CB 0.788 30.825 30.300 -0.439 0.000 1.124 72 R HN 0.169 nan 8.270 nan 0.000 0.463 73 Y N 1.217 121.391 120.300 -0.209 0.000 2.353 73 Y HA 0.259 4.809 4.550 0.001 0.000 0.340 73 Y C 0.043 175.824 175.900 -0.199 0.000 0.972 73 Y CA -0.629 57.366 58.100 -0.175 0.000 1.157 73 Y CB 1.525 39.910 38.460 -0.126 0.000 1.157 73 Y HN 0.130 nan 8.280 nan 0.000 0.495 74 V N 3.684 123.542 119.914 -0.093 0.000 2.357 74 V HA 0.289 4.410 4.120 0.001 0.000 0.284 74 V C -0.046 175.948 176.094 -0.166 0.000 1.018 74 V CA -0.813 61.374 62.300 -0.188 0.000 0.841 74 V CB 1.373 33.006 31.823 -0.317 0.000 0.991 74 V HN 0.763 nan 8.190 nan 0.000 0.437 75 T N 5.107 119.551 114.554 -0.185 0.000 2.729 75 T HA 0.407 4.758 4.350 0.001 0.000 0.296 75 T C -0.009 174.490 174.700 -0.335 0.000 0.928 75 T CA -0.148 61.806 62.100 -0.244 0.000 1.045 75 T CB 1.013 69.772 68.868 -0.182 0.000 0.902 75 T HN 0.366 nan 8.240 nan 0.000 0.500 76 V N 5.653 125.233 119.914 -0.558 0.000 2.407 76 V HA 0.434 4.555 4.120 0.001 0.000 0.278 76 V C 0.049 175.802 176.094 -0.569 0.000 1.037 76 V CA -0.835 61.102 62.300 -0.605 0.000 0.900 76 V CB 1.477 32.821 31.823 -0.799 0.000 0.983 76 V HN 0.693 nan 8.190 nan 0.000 0.459 77 L N 5.519 126.595 121.223 -0.246 0.000 2.333 77 L HA 0.474 4.815 4.340 0.001 0.000 0.280 77 L C -0.464 176.499 176.870 0.154 0.000 1.004 77 L CA -0.470 54.333 54.840 -0.062 0.000 0.820 77 L CB 1.816 43.905 42.059 0.050 0.000 1.247 77 L HN 0.539 nan 8.230 nan 0.000 0.416 78 L N 2.808 124.116 121.223 0.143 0.000 3.086 78 L HA 0.282 4.623 4.340 0.001 0.000 0.274 78 L C -0.085 176.798 176.870 0.022 0.000 1.184 78 L CA 0.124 55.086 54.840 0.202 0.000 1.002 78 L CB 0.092 42.253 42.059 0.171 0.000 1.383 78 L HN 0.526 nan 8.230 nan 0.000 0.582 79 D N 1.317 121.675 120.400 -0.071 0.000 2.352 79 D HA 0.161 4.801 4.640 0.001 0.000 0.245 79 D C -1.408 174.491 176.300 -0.669 0.000 1.224 79 D CA -1.813 52.062 54.000 -0.209 0.000 0.879 79 D CB 1.529 42.306 40.800 -0.040 0.000 1.057 79 D HN -0.016 nan 8.370 nan 0.000 0.491 80 P HA -0.190 nan 4.420 nan 0.000 0.218 80 P C 1.071 178.027 177.300 -0.574 0.000 1.149 80 P CA 1.057 63.497 63.100 -1.101 0.000 0.817 80 P CB 0.123 31.488 31.700 -0.559 0.000 0.785 81 H N 0.120 119.045 119.070 -0.242 0.000 2.390 81 H HA -0.020 4.537 4.556 0.001 0.000 0.298 81 H C 1.788 177.095 175.328 -0.035 0.000 1.106 81 H CA 1.589 57.586 56.048 -0.085 0.000 1.297 81 H CB -0.708 29.030 29.762 -0.040 0.000 1.375 81 H HN 0.186 nan 8.280 nan 0.000 0.509 82 S N 0.319 116.049 115.700 0.050 0.000 2.528 82 S HA -0.027 4.443 4.470 0.001 0.000 0.219 82 S C 1.562 176.290 174.600 0.214 0.000 0.985 82 S CA -0.154 58.120 58.200 0.123 0.000 0.914 82 S CB -0.077 63.197 63.200 0.122 0.000 0.776 82 S HN 0.333 nan 8.310 nan 0.000 0.526 83 Y N 2.616 122.962 120.300 0.077 0.000 2.207 83 Y HA -0.128 4.423 4.550 0.001 0.000 0.287 83 Y C 2.366 178.300 175.900 0.056 0.000 1.156 83 Y CA -0.026 58.101 58.100 0.046 0.000 1.182 83 Y CB -0.944 37.530 38.460 0.024 0.000 0.979 83 Y HN 0.310 nan 8.280 nan 0.000 0.521 84 D N -0.275 120.287 120.400 0.270 0.000 2.087 84 D HA -0.190 4.451 4.640 0.001 0.000 0.192 84 D C 2.275 178.765 176.300 0.318 0.000 0.993 84 D CA 1.545 55.714 54.000 0.280 0.000 0.828 84 D CB 0.053 41.011 40.800 0.265 0.000 0.968 84 D HN 0.271 nan 8.370 nan 0.000 0.448 85 A N 0.696 123.667 122.820 0.251 0.000 1.865 85 A HA -0.167 4.153 4.320 0.001 0.000 0.217 85 A C 2.653 180.368 177.584 0.217 0.000 1.191 85 A CA 1.852 54.029 52.037 0.234 0.000 0.623 85 A CB -1.018 18.084 19.000 0.169 0.000 0.826 85 A HN 0.237 nan 8.150 nan 0.000 0.444 86 V N 0.353 120.366 119.914 0.166 0.000 2.282 86 V HA -0.288 3.833 4.120 0.001 0.000 0.249 86 V C 2.745 178.875 176.094 0.060 0.000 1.057 86 V CA 2.248 64.618 62.300 0.117 0.000 1.032 86 V CB -1.000 30.890 31.823 0.112 0.000 0.645 86 V HN 0.650 nan 8.190 nan 0.000 0.447 87 V N -3.472 116.417 119.914 -0.042 0.000 2.759 87 V HA -0.160 3.961 4.120 0.001 0.000 0.256 87 V C 1.831 177.732 176.094 -0.322 0.000 1.080 87 V CA 1.414 63.568 62.300 -0.244 0.000 1.101 87 V CB -1.076 30.478 31.823 -0.449 0.000 0.698 87 V HN 0.650 nan 8.190 nan 0.000 0.477 88 W N -0.058 121.261 121.300 0.030 0.000 3.278 88 W HA 0.365 5.025 4.660 0.001 0.000 0.308 88 W C 0.934 177.567 176.519 0.190 0.000 1.253 88 W CA -0.701 56.655 57.345 0.018 0.000 1.759 88 W CB 0.220 29.667 29.460 -0.022 0.000 1.093 88 W HN 0.093 nan 8.180 nan 0.000 0.648 89 E N 2.755 123.153 120.200 0.330 0.000 2.502 89 E HA -0.049 4.302 4.350 0.001 0.000 0.261 89 E C -1.795 174.989 176.600 0.308 0.000 0.974 89 E CA -0.736 55.826 56.400 0.270 0.000 0.936 89 E CB 0.013 29.824 29.700 0.185 0.000 0.926 89 E HN -0.116 nan 8.360 nan 0.000 0.459 90 P HA 0.053 nan 4.420 nan 0.000 0.271 90 P C 0.354 177.743 177.300 0.148 0.000 1.244 90 P CA -0.085 63.123 63.100 0.180 0.000 0.793 90 P CB 0.661 32.434 31.700 0.122 0.000 0.984 91 R N -0.203 120.359 120.500 0.102 0.000 2.235 91 R HA -0.039 4.301 4.340 0.001 0.000 0.213 91 R C 1.889 178.202 176.300 0.021 0.000 1.059 91 R CA 1.661 57.790 56.100 0.048 0.000 0.997 91 R CB -0.829 29.445 30.300 -0.043 0.000 0.884 91 R HN 0.646 nan 8.270 nan 0.000 0.462 92 T N -2.111 112.461 114.554 0.030 0.000 3.035 92 T HA 0.017 4.368 4.350 0.001 0.000 0.268 92 T C 1.765 176.483 174.700 0.030 0.000 1.109 92 T CA 0.572 62.685 62.100 0.020 0.000 1.119 92 T CB 0.127 69.009 68.868 0.023 0.000 0.900 92 T HN 0.188 nan 8.240 nan 0.000 0.503 93 R N -0.160 120.370 120.500 0.051 0.000 2.107 93 R HA 0.486 4.826 4.340 0.001 0.000 0.195 93 R C 0.023 176.356 176.300 0.055 0.000 1.214 93 R CA 0.138 56.270 56.100 0.054 0.000 1.129 93 R CB 0.303 30.646 30.300 0.072 0.000 1.045 93 R HN 0.263 nan 8.270 nan 0.000 0.489 94 L N 1.946 123.219 121.223 0.084 0.000 2.342 94 L HA 0.335 4.675 4.340 0.001 0.000 0.276 94 L C -1.268 175.672 176.870 0.118 0.000 0.997 94 L CA -0.809 54.083 54.840 0.086 0.000 0.838 94 L CB 1.867 43.985 42.059 0.098 0.000 1.224 94 L HN 0.040 nan 8.230 nan 0.000 0.416 95 D N 2.510 122.949 120.400 0.065 0.000 2.313 95 D HA 0.149 4.790 4.640 0.001 0.000 0.239 95 D C 0.503 176.853 176.300 0.084 0.000 1.142 95 D CA -0.322 53.689 54.000 0.017 0.000 0.847 95 D CB 1.149 41.928 40.800 -0.035 0.000 1.082 95 D HN 0.370 nan 8.370 nan 0.000 0.480 96 F N 2.838 122.858 119.950 0.117 0.000 2.569 96 F HA 0.141 4.668 4.527 0.001 0.000 0.295 96 F C 1.693 177.630 175.800 0.228 0.000 1.115 96 F CA 0.338 58.431 58.000 0.154 0.000 1.450 96 F CB -0.395 38.687 39.000 0.137 0.000 1.107 96 F HN 0.398 nan 8.300 nan 0.000 0.563 97 H N 0.996 119.753 119.070 -0.522 0.000 2.355 97 H HA 0.282 4.839 4.556 0.001 0.000 0.303 97 H C 2.243 177.539 175.328 -0.052 0.000 1.061 97 H CA 1.351 57.210 56.048 -0.314 0.000 1.368 97 H CB -0.468 28.956 29.762 -0.564 0.000 1.412 97 H HN 0.202 nan 8.280 nan 0.000 0.523 98 A N 0.004 122.747 122.820 -0.129 0.000 1.948 98 A HA -0.253 4.067 4.320 0.001 0.000 0.220 98 A C 2.238 179.863 177.584 0.067 0.000 1.177 98 A CA 1.878 53.862 52.037 -0.090 0.000 0.636 98 A CB -1.234 17.746 19.000 -0.033 0.000 0.815 98 A HN 0.623 nan 8.150 nan 0.000 0.449 99 Y N 0.325 120.625 120.300 0.001 0.000 2.133 99 Y HA -0.011 4.540 4.550 0.001 0.000 0.287 99 Y C 2.763 178.766 175.900 0.172 0.000 1.134 99 Y CA 0.870 59.023 58.100 0.089 0.000 1.133 99 Y CB -0.886 37.623 38.460 0.083 0.000 0.987 99 Y HN 0.314 nan 8.280 nan 0.000 0.502 100 A N 0.422 123.319 122.820 0.128 0.000 1.917 100 A HA -0.240 4.081 4.320 0.001 0.000 0.219 100 A C 2.350 179.952 177.584 0.030 0.000 1.182 100 A CA 2.249 54.344 52.037 0.095 0.000 0.633 100 A CB -1.272 17.884 19.000 0.259 0.000 0.819 100 A HN 0.553 nan 8.150 nan 0.000 0.448 101 I N -2.087 118.433 120.570 -0.084 0.000 2.099 101 I HA -0.270 3.901 4.170 0.001 0.000 0.239 101 I C 2.343 178.474 176.117 0.023 0.000 1.066 101 I CA 1.940 63.193 61.300 -0.079 0.000 1.324 101 I CB -0.448 37.429 38.000 -0.205 0.000 1.037 101 I HN 0.457 nan 8.210 nan 0.000 0.401 102 F N 1.438 121.338 119.950 -0.083 0.000 2.120 102 F HA -0.262 4.266 4.527 0.001 0.000 0.300 102 F C 2.187 177.934 175.800 -0.088 0.000 1.095 102 F CA 1.743 59.708 58.000 -0.059 0.000 1.249 102 F CB -0.137 38.856 39.000 -0.012 0.000 0.995 102 F HN -0.083 nan 8.300 nan 0.000 0.480 103 L N -0.551 120.630 121.223 -0.071 0.000 2.072 103 L HA -0.211 4.130 4.340 0.001 0.000 0.205 103 L C 2.463 179.327 176.870 -0.011 0.000 1.079 103 L CA 1.252 56.023 54.840 -0.115 0.000 0.752 103 L CB -0.697 41.288 42.059 -0.123 0.000 0.906 103 L HN 0.205 nan 8.230 nan 0.000 0.436 104 M N -0.709 118.928 119.600 0.061 0.000 2.108 104 M HA -0.214 4.266 4.480 0.001 0.000 0.261 104 M C 2.243 178.595 176.300 0.087 0.000 1.066 104 M CA 1.645 57.032 55.300 0.145 0.000 1.107 104 M CB -0.505 32.181 32.600 0.144 0.000 1.356 104 M HN 0.219 nan 8.290 nan 0.000 0.406 105 E N 1.319 121.500 120.200 -0.032 0.000 2.015 105 E HA -0.195 4.156 4.350 0.001 0.000 0.191 105 E C 2.077 178.586 176.600 -0.153 0.000 0.991 105 E CA 1.596 57.943 56.400 -0.088 0.000 0.802 105 E CB -0.067 29.554 29.700 -0.133 0.000 0.759 105 E HN 0.583 nan 8.360 nan 0.000 0.447 106 R N -0.132 120.181 120.500 -0.311 0.000 2.148 106 R HA -0.017 4.324 4.340 0.001 0.000 0.223 106 R C 2.053 178.209 176.300 -0.239 0.000 1.088 106 R CA 1.306 57.203 56.100 -0.338 0.000 0.985 106 R CB -0.270 29.671 30.300 -0.597 0.000 0.880 106 R HN 0.122 nan 8.270 nan 0.000 0.451 107 I N -1.027 119.412 120.570 -0.218 0.000 2.927 107 I HA 0.113 4.284 4.170 0.001 0.000 0.268 107 I C 0.889 176.707 176.117 -0.498 0.000 1.153 107 I CA 0.622 61.701 61.300 -0.368 0.000 1.459 107 I CB 0.293 38.038 38.000 -0.426 0.000 1.149 107 I HN 0.027 nan 8.210 nan 0.000 0.443 108 F N 0.005 119.924 119.950 -0.052 0.000 2.706 108 F HA 0.192 4.720 4.527 0.001 0.000 0.313 108 F C 0.194 176.066 175.800 0.119 0.000 1.096 108 F CA -0.385 57.653 58.000 0.062 0.000 1.219 108 F CB 0.289 39.334 39.000 0.074 0.000 1.051 108 F HN -0.049 nan 8.300 nan 0.000 0.568 109 D N 0.769 121.259 120.400 0.150 0.000 2.945 109 D HA -0.142 4.499 4.640 0.001 0.000 0.225 109 D C -0.053 176.241 176.300 -0.011 0.000 1.158 109 D CA 0.824 54.861 54.000 0.062 0.000 0.805 109 D CB -1.742 39.137 40.800 0.132 0.000 1.098 109 D HN 0.268 nan 8.370 nan 0.000 0.426 110 V N -1.742 118.196 119.914 0.040 0.000 2.481 110 V HA 0.574 4.695 4.120 0.001 0.000 0.286 110 V C -0.164 175.932 176.094 0.004 0.000 1.042 110 V CA -0.317 61.982 62.300 -0.002 0.000 0.928 110 V CB 2.083 33.931 31.823 0.042 0.000 0.986 110 V HN 0.077 nan 8.190 nan 0.000 0.462 111 Q N 4.921 124.708 119.800 -0.023 0.000 2.292 111 Q HA 0.595 4.936 4.340 0.001 0.000 0.270 111 Q C -1.666 174.328 176.000 -0.011 0.000 1.024 111 Q CA -0.734 55.063 55.803 -0.011 0.000 0.768 111 Q CB 2.227 30.944 28.738 -0.036 0.000 1.250 111 Q HN 0.670 nan 8.270 nan 0.000 0.447 112 L N 2.528 123.776 121.223 0.041 0.000 2.322 112 L HA 0.646 4.987 4.340 0.001 0.000 0.269 112 L C -2.011 174.873 176.870 0.025 0.000 1.012 112 L CA -2.321 52.548 54.840 0.049 0.000 0.815 112 L CB 0.089 42.246 42.059 0.163 0.000 1.295 112 L HN 0.471 nan 8.230 nan 0.000 0.438 113 P HA 0.162 nan 4.420 nan 0.000 0.270 113 P C -0.855 176.478 177.300 0.056 0.000 1.223 113 P CA -0.241 62.807 63.100 -0.087 0.000 0.785 113 P CB 0.106 31.775 31.700 -0.052 0.000 0.923 114 H N 0.387 119.523 119.070 0.109 0.000 3.064 114 H HA 0.168 4.725 4.556 0.001 0.000 0.329 114 H C -0.082 175.345 175.328 0.165 0.000 1.020 114 H CA 0.668 56.756 56.048 0.067 0.000 1.402 114 H CB -0.348 29.427 29.762 0.021 0.000 1.379 114 H HN 0.440 nan 8.280 nan 0.000 0.594 115 Y N -1.126 119.302 120.300 0.213 0.000 2.615 115 Y HA 0.411 4.961 4.550 0.001 0.000 0.341 115 Y C -0.474 175.479 175.900 0.089 0.000 1.089 115 Y CA -1.570 56.618 58.100 0.148 0.000 1.049 115 Y CB 1.051 39.621 38.460 0.184 0.000 1.296 115 Y HN 0.521 nan 8.280 nan 0.000 0.470 116 S N 2.459 118.279 115.700 0.200 0.000 2.455 116 S HA 0.273 4.743 4.470 0.001 0.000 0.278 116 S C -1.850 172.804 174.600 0.090 0.000 1.216 116 S CA -1.195 57.042 58.200 0.062 0.000 1.055 116 S CB 0.480 63.727 63.200 0.078 0.000 0.939 116 S HN 0.597 nan 8.310 nan 0.000 0.494 117 P HA -0.103 nan 4.420 nan 0.000 0.217 117 P C 1.550 178.903 177.300 0.088 0.000 1.150 117 P CA 1.135 64.120 63.100 -0.192 0.000 0.832 117 P CB -0.012 31.359 31.700 -0.549 0.000 0.787 118 S N -1.283 114.468 115.700 0.084 0.000 2.377 118 S HA -0.109 4.362 4.470 0.001 0.000 0.223 118 S C 1.751 176.401 174.600 0.083 0.000 1.030 118 S CA 1.005 59.268 58.200 0.105 0.000 0.970 118 S CB -1.307 61.939 63.200 0.077 0.000 0.830 118 S HN 0.009 nan 8.310 nan 0.000 0.473 119 D N 1.694 122.139 120.400 0.075 0.000 2.123 119 D HA -0.110 4.531 4.640 0.001 0.000 0.196 119 D C 2.016 178.334 176.300 0.029 0.000 0.992 119 D CA 1.621 55.656 54.000 0.059 0.000 0.833 119 D CB -0.392 40.449 40.800 0.068 0.000 0.954 119 D HN 0.527 nan 8.370 nan 0.000 0.455 120 E N 1.167 121.391 120.200 0.040 0.000 2.106 120 E HA -0.153 4.197 4.350 0.001 0.000 0.192 120 E C 1.849 178.437 176.600 -0.021 0.000 0.984 120 E CA 1.198 57.557 56.400 -0.069 0.000 0.806 120 E CB -0.038 29.635 29.700 -0.045 0.000 0.750 120 E HN -0.040 nan 8.360 nan 0.000 0.458 121 K N 0.067 120.500 120.400 0.054 0.000 2.026 121 K HA -0.015 4.305 4.320 0.001 0.000 0.208 121 K C 1.977 178.602 176.600 0.042 0.000 1.048 121 K CA 1.530 57.848 56.287 0.052 0.000 0.929 121 K CB -0.657 31.882 32.500 0.065 0.000 0.713 121 K HN 0.201 nan 8.250 nan 0.000 0.439 122 A N 0.838 123.688 122.820 0.050 0.000 1.908 122 A HA -0.233 4.088 4.320 0.001 0.000 0.218 122 A C 2.193 179.797 177.584 0.033 0.000 1.181 122 A CA 1.866 53.935 52.037 0.053 0.000 0.627 122 A CB -0.581 18.452 19.000 0.055 0.000 0.818 122 A HN 0.301 nan 8.150 nan 0.000 0.445 123 R N -1.081 119.417 120.500 -0.002 0.000 2.070 123 R HA -0.110 4.231 4.340 0.001 0.000 0.233 123 R C 2.318 178.606 176.300 -0.020 0.000 1.137 123 R CA 1.917 58.000 56.100 -0.028 0.000 0.945 123 R CB -0.366 29.879 30.300 -0.092 0.000 0.845 123 R HN 0.599 nan 8.270 nan 0.000 0.430 124 M N 0.750 120.331 119.600 -0.032 0.000 2.175 124 M HA -0.185 4.296 4.480 0.001 0.000 0.264 124 M C 2.102 178.442 176.300 0.067 0.000 1.063 124 M CA 1.760 57.061 55.300 0.001 0.000 1.119 124 M CB -0.086 32.510 32.600 -0.007 0.000 1.377 124 M HN -0.053 nan 8.290 nan 0.000 0.415 125 K N 0.975 121.410 120.400 0.058 0.000 2.020 125 K HA -0.168 4.152 4.320 0.001 0.000 0.212 125 K C 1.485 178.121 176.600 0.061 0.000 1.050 125 K CA 2.023 58.351 56.287 0.068 0.000 0.929 125 K CB -0.933 31.615 32.500 0.081 0.000 0.714 125 K HN 0.500 nan 8.250 nan 0.000 0.443 126 L N 0.845 122.110 121.223 0.072 0.000 2.275 126 L HA -0.096 4.245 4.340 0.001 0.000 0.215 126 L C 2.097 179.013 176.870 0.076 0.000 1.119 126 L CA 1.542 56.440 54.840 0.096 0.000 0.790 126 L CB -0.890 41.231 42.059 0.103 0.000 0.919 126 L HN 0.475 nan 8.230 nan 0.000 0.443 127 T N -3.237 111.355 114.554 0.064 0.000 3.163 127 T HA -0.011 4.340 4.350 0.001 0.000 0.260 127 T C 1.144 175.866 174.700 0.037 0.000 1.156 127 T CA 0.383 62.522 62.100 0.065 0.000 1.072 127 T CB 0.095 69.020 68.868 0.095 0.000 0.937 127 T HN 0.046 nan 8.240 nan 0.000 0.528 128 L N 0.193 121.420 121.223 0.006 0.000 3.069 128 L HA 0.618 4.959 4.340 0.001 0.000 0.271 128 L C -0.104 176.705 176.870 -0.101 0.000 1.201 128 L CA -0.169 54.630 54.840 -0.068 0.000 1.015 128 L CB -0.158 41.873 42.059 -0.048 0.000 1.371 128 L HN 0.355 nan 8.230 nan 0.000 0.574 129 L N -2.608 118.543 121.223 -0.120 0.000 2.322 129 L HA 0.449 4.790 4.340 0.001 0.000 0.252 129 L C 0.575 177.303 176.870 -0.236 0.000 1.055 129 L CA -1.012 53.643 54.840 -0.308 0.000 0.849 129 L CB 1.674 43.381 42.059 -0.587 0.000 1.446 129 L HN 0.202 nan 8.230 nan 0.000 0.416 130 H N -0.649 118.415 119.070 -0.009 0.000 1.452 130 H HA -0.323 4.234 4.556 0.001 0.000 0.090 130 H C 1.405 176.728 175.328 -0.008 0.000 0.692 130 H CA 1.589 57.633 56.048 -0.008 0.000 1.901 130 H CB -0.768 28.992 29.762 -0.004 0.000 2.257 130 H HN 0.663 nan 8.280 nan 0.000 0.961 131 R N 1.479 122.069 120.500 0.151 0.000 2.115 131 R HA -0.097 4.244 4.340 0.001 0.000 0.226 131 R C 1.461 177.786 176.300 0.042 0.000 1.100 131 R CA 1.824 57.966 56.100 0.070 0.000 0.980 131 R CB 0.058 30.391 30.300 0.055 0.000 0.875 131 R HN 0.510 nan 8.270 nan 0.000 0.445 132 E N 1.013 121.237 120.200 0.041 0.000 2.152 132 E HA -0.174 4.177 4.350 0.001 0.000 0.192 132 E C 1.987 178.568 176.600 -0.032 0.000 0.983 132 E CA 0.682 57.085 56.400 0.006 0.000 0.818 132 E CB -0.270 29.436 29.700 0.010 0.000 0.758 132 E HN 0.289 nan 8.360 nan 0.000 0.467 133 L N 1.484 122.684 121.223 -0.038 0.000 2.046 133 L HA -0.217 4.123 4.340 0.001 0.000 0.208 133 L C 2.478 179.340 176.870 -0.015 0.000 1.077 133 L CA 1.853 56.662 54.840 -0.051 0.000 0.747 133 L CB -0.564 41.456 42.059 -0.066 0.000 0.896 133 L HN -0.013 nan 8.230 nan 0.000 0.432 134 Q N -0.107 119.692 119.800 -0.002 0.000 2.096 134 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 134 Q C 2.166 178.178 176.000 0.020 0.000 0.982 134 Q CA 2.223 58.032 55.803 0.009 0.000 0.850 134 Q CB -0.539 28.206 28.738 0.011 0.000 0.901 134 Q HN 0.616 nan 8.270 nan 0.000 0.422 135 A N 0.166 122.997 122.820 0.017 0.000 1.883 135 A HA -0.168 4.153 4.320 0.001 0.000 0.217 135 A C 2.153 179.746 177.584 0.015 0.000 1.186 135 A CA 1.573 53.630 52.037 0.033 0.000 0.624 135 A CB -0.866 18.153 19.000 0.031 0.000 0.822 135 A HN 0.466 nan 8.150 nan 0.000 0.444 136 L N -0.877 120.320 121.223 -0.044 0.000 2.046 136 L HA -0.167 4.174 4.340 0.001 0.000 0.208 136 L C 2.826 179.737 176.870 0.068 0.000 1.077 136 L CA 1.811 56.597 54.840 -0.090 0.000 0.747 136 L CB -0.895 40.983 42.059 -0.303 0.000 0.896 136 L HN 0.369 nan 8.230 nan 0.000 0.432 137 T N -0.556 114.057 114.554 0.099 0.000 2.746 137 T HA -0.176 4.175 4.350 0.001 0.000 0.267 137 T C 1.676 176.449 174.700 0.121 0.000 1.039 137 T CA 1.485 63.663 62.100 0.130 0.000 1.142 137 T CB -0.182 68.728 68.868 0.070 0.000 0.866 137 T HN 0.462 nan 8.240 nan 0.000 0.444 138 E N 1.545 121.802 120.200 0.095 0.000 2.072 138 E HA -0.041 4.310 4.350 0.001 0.000 0.191 138 E C 2.600 179.302 176.600 0.170 0.000 0.985 138 E CA 1.052 57.522 56.400 0.117 0.000 0.801 138 E CB -0.280 29.473 29.700 0.087 0.000 0.750 138 E HN 0.503 nan 8.360 nan 0.000 0.452 139 A N 1.387 124.304 122.820 0.162 0.000 1.930 139 A HA -0.165 4.155 4.320 0.001 0.000 0.217 139 A C 2.161 179.832 177.584 0.145 0.000 1.175 139 A CA 1.451 53.596 52.037 0.180 0.000 0.627 139 A CB -0.376 18.681 19.000 0.095 0.000 0.815 139 A HN 0.162 nan 8.150 nan 0.000 0.443 140 M N -1.848 117.846 119.600 0.157 0.000 2.132 140 M HA -0.080 4.400 4.480 0.001 0.000 0.263 140 M C 1.932 178.318 176.300 0.144 0.000 1.065 140 M CA 1.685 57.079 55.300 0.157 0.000 1.122 140 M CB -0.729 31.993 32.600 0.204 0.000 1.365 140 M HN 0.511 nan 8.290 nan 0.000 0.411 141 Y N -0.124 120.215 120.300 0.065 0.000 2.145 141 Y HA -0.224 4.327 4.550 0.001 0.000 0.286 141 Y C 2.621 178.566 175.900 0.076 0.000 1.145 141 Y CA 2.488 60.620 58.100 0.054 0.000 1.148 141 Y CB -0.956 37.512 38.460 0.013 0.000 0.981 141 Y HN 0.427 nan 8.280 nan 0.000 0.507 142 T N -0.347 114.254 114.554 0.079 0.000 2.821 142 T HA -0.176 4.175 4.350 0.001 0.000 0.267 142 T C 1.805 176.517 174.700 0.019 0.000 1.046 142 T CA 1.871 63.979 62.100 0.013 0.000 1.139 142 T CB -0.406 68.514 68.868 0.088 0.000 0.871 142 T HN 0.439 nan 8.240 nan 0.000 0.454 143 N N 1.044 119.772 118.700 0.047 0.000 2.142 143 N HA 0.037 4.778 4.740 0.001 0.000 0.186 143 N C 2.034 177.549 175.510 0.010 0.000 1.023 143 N CA 1.116 54.194 53.050 0.046 0.000 0.852 143 N CB -0.432 38.092 38.487 0.062 0.000 0.998 143 N HN 0.408 nan 8.380 nan 0.000 0.424 144 L N 0.663 121.872 121.223 -0.023 0.000 2.012 144 L HA -0.208 4.133 4.340 0.001 0.000 0.210 144 L C 2.606 179.407 176.870 -0.116 0.000 1.073 144 L CA 1.290 56.104 54.840 -0.044 0.000 0.748 144 L CB -0.667 41.387 42.059 -0.008 0.000 0.891 144 L HN 0.356 nan 8.230 nan 0.000 0.431 145 H N 0.246 119.133 119.070 -0.306 0.000 2.321 145 H HA -0.176 4.381 4.556 0.001 0.000 0.300 145 H C 2.103 177.336 175.328 -0.158 0.000 1.087 145 H CA 1.756 57.612 56.048 -0.321 0.000 1.319 145 H CB 0.245 29.718 29.762 -0.482 0.000 1.379 145 H HN 0.341 nan 8.280 nan 0.000 0.501 146 A N 0.546 123.379 122.820 0.022 0.000 1.883 146 A HA -0.127 4.193 4.320 0.001 0.000 0.217 146 A C 2.924 180.501 177.584 -0.013 0.000 1.186 146 A CA 1.989 54.047 52.037 0.034 0.000 0.624 146 A CB -0.952 18.096 19.000 0.080 0.000 0.822 146 A HN 0.309 nan 8.150 nan 0.000 0.444 147 V N -0.298 119.616 119.914 -0.001 0.000 2.283 147 V HA -0.160 3.961 4.120 0.001 0.000 0.243 147 V C 2.453 178.563 176.094 0.026 0.000 1.039 147 V CA 1.621 63.959 62.300 0.064 0.000 1.016 147 V CB -0.778 31.121 31.823 0.127 0.000 0.650 147 V HN 0.522 nan 8.190 nan 0.000 0.449 148 L N -0.290 120.805 121.223 -0.213 0.000 1.961 148 L HA -0.107 4.234 4.340 0.001 0.000 0.210 148 L C 2.338 179.024 176.870 -0.306 0.000 1.072 148 L CA 2.013 56.496 54.840 -0.594 0.000 0.749 148 L CB -1.203 40.430 42.059 -0.709 0.000 0.889 148 L HN 0.181 nan 8.230 nan 0.000 0.432 149 L N -0.530 120.504 121.223 -0.315 0.000 2.083 149 L HA -0.153 4.188 4.340 0.001 0.000 0.209 149 L C 2.463 179.275 176.870 -0.097 0.000 1.083 149 L CA 1.657 56.352 54.840 -0.242 0.000 0.752 149 L CB -1.681 40.084 42.059 -0.490 0.000 0.899 149 L HN 0.418 nan 8.230 nan 0.000 0.433 150 G N -0.342 108.418 108.800 -0.066 0.000 2.453 150 G HA2 -0.288 3.673 3.960 0.001 0.000 0.215 150 G HA3 -0.288 3.673 3.960 0.001 0.000 0.215 150 G C 1.186 176.115 174.900 0.048 0.000 1.201 150 G CA 0.791 45.898 45.100 0.013 0.000 0.784 150 G HN 0.288 nan 8.290 nan 0.000 0.545 151 D N 0.749 121.200 120.400 0.084 0.000 2.133 151 D HA -0.041 4.600 4.640 0.001 0.000 0.195 151 D C 2.796 179.165 176.300 0.114 0.000 0.997 151 D CA 1.428 55.512 54.000 0.139 0.000 0.840 151 D CB -0.365 40.617 40.800 0.303 0.000 0.947 151 D HN 0.297 nan 8.370 nan 0.000 0.452 152 A N -0.261 122.637 122.820 0.129 0.000 1.873 152 A HA -0.142 4.178 4.320 0.001 0.000 0.215 152 A C 2.347 179.996 177.584 0.108 0.000 1.186 152 A CA 2.072 54.214 52.037 0.175 0.000 0.616 152 A CB -0.950 18.196 19.000 0.244 0.000 0.823 152 A HN 0.220 nan 8.150 nan 0.000 0.442 153 T N -0.324 114.268 114.554 0.064 0.000 2.684 153 T HA -0.186 4.165 4.350 0.001 0.000 0.267 153 T C 1.850 176.575 174.700 0.041 0.000 1.036 153 T CA 1.588 63.716 62.100 0.047 0.000 1.148 153 T CB -0.287 68.599 68.868 0.029 0.000 0.863 153 T HN 0.694 nan 8.240 nan 0.000 0.436 154 E N 0.856 121.077 120.200 0.035 0.000 2.204 154 E HA -0.097 4.254 4.350 0.001 0.000 0.195 154 E C 2.052 178.657 176.600 0.008 0.000 0.990 154 E CA 0.951 57.367 56.400 0.026 0.000 0.821 154 E CB -0.135 29.585 29.700 0.033 0.000 0.750 154 E HN 0.504 nan 8.360 nan 0.000 0.477 155 A N 0.484 123.287 122.820 -0.028 0.000 2.218 155 A HA 0.349 4.669 4.320 0.001 0.000 0.209 155 A C 0.926 178.557 177.584 0.078 0.000 1.168 155 A CA 0.917 52.876 52.037 -0.130 0.000 0.804 155 A CB -0.077 18.584 19.000 -0.564 0.000 0.834 155 A HN 0.409 nan 8.150 nan 0.000 0.482 156 G N -1.292 107.585 108.800 0.128 0.000 2.619 156 G HA2 0.061 4.022 3.960 0.001 0.000 0.686 156 G HA3 0.061 4.022 3.960 0.001 0.000 0.686 156 G C 0.266 175.249 174.900 0.138 0.000 1.256 156 G CA 0.065 45.252 45.100 0.145 0.000 0.826 156 G HN 1.234 nan 8.290 nan 0.000 0.619 157 S N -0.268 115.441 115.700 0.016 0.000 2.660 157 S HA 0.544 5.014 4.470 0.001 0.000 0.227 157 S C 1.234 175.706 174.600 -0.213 0.000 0.948 157 S CA 0.904 59.061 58.200 -0.071 0.000 0.948 157 S CB 0.399 63.563 63.200 -0.059 0.000 0.779 157 S HN 1.881 nan 8.310 nan 0.000 0.487 158 G N 0.219 108.851 108.800 -0.281 0.000 2.671 158 G HA2 0.536 4.496 3.960 0.001 0.000 0.275 158 G HA3 0.536 4.496 3.960 0.001 0.000 0.275 158 G C -0.900 173.551 174.900 -0.749 0.000 1.368 158 G CA -1.479 43.370 45.100 -0.418 0.000 1.044 158 G HN 0.489 nan 8.290 nan 0.000 0.543 159 W N -0.515 120.501 121.300 -0.472 0.000 2.170 159 W HA 0.501 5.162 4.660 0.001 0.000 0.336 159 W C 0.144 176.246 176.519 -0.696 0.000 1.283 159 W CA 0.300 57.336 57.345 -0.514 0.000 1.224 159 W CB 0.483 29.794 29.460 -0.249 0.000 1.132 159 W HN 0.394 nan 8.180 nan 0.000 0.571 160 H N 0.222 119.266 119.070 -0.042 0.000 2.771 160 H HA 0.259 4.816 4.556 0.001 0.000 0.361 160 H C -0.787 174.568 175.328 0.045 0.000 1.108 160 H CA -1.088 54.915 56.048 -0.076 0.000 1.201 160 H CB 1.655 31.269 29.762 -0.247 0.000 1.681 160 H HN 0.308 nan 8.280 nan 0.000 0.534 161 E N 2.712 123.040 120.200 0.213 0.000 2.249 161 E HA 0.452 4.802 4.350 0.001 0.000 0.280 161 E C -0.884 175.851 176.600 0.225 0.000 1.016 161 E CA -0.594 55.909 56.400 0.172 0.000 0.830 161 E CB 2.026 31.784 29.700 0.098 0.000 1.081 161 E HN 0.419 nan 8.360 nan 0.000 0.395 162 M N 1.032 120.764 119.600 0.221 0.000 2.426 162 M HA 0.307 4.787 4.480 0.001 0.000 0.289 162 M C -0.920 175.490 176.300 0.182 0.000 1.168 162 M CA -0.349 55.102 55.300 0.252 0.000 0.933 162 M CB 1.802 34.659 32.600 0.428 0.000 1.750 162 M HN 0.595 nan 8.290 nan 0.000 0.494 163 G N 2.497 111.393 108.800 0.160 0.000 2.380 163 G HA2 0.300 4.261 3.960 0.001 0.000 0.242 163 G HA3 0.300 4.261 3.960 0.001 0.000 0.242 163 G C 0.335 175.346 174.900 0.186 0.000 1.298 163 G CA -0.464 44.718 45.100 0.135 0.000 0.878 163 G HN 0.786 nan 8.290 nan 0.000 0.542 164 L N 2.828 124.168 121.223 0.195 0.000 2.141 164 L HA -0.005 4.336 4.340 0.001 0.000 0.209 164 L C 2.402 179.502 176.870 0.382 0.000 1.094 164 L CA 1.409 56.422 54.840 0.289 0.000 0.763 164 L CB -0.519 41.703 42.059 0.270 0.000 0.908 164 L HN 0.549 nan 8.230 nan 0.000 0.437 165 L N -0.622 120.673 121.223 0.120 0.000 2.027 165 L HA -0.176 4.165 4.340 0.001 0.000 0.206 165 L C 2.257 179.175 176.870 0.080 0.000 1.074 165 L CA 1.917 56.660 54.840 -0.163 0.000 0.745 165 L CB -1.026 40.593 42.059 -0.733 0.000 0.898 165 L HN 0.341 nan 8.230 nan 0.000 0.433 166 D N -0.940 119.523 120.400 0.105 0.000 2.126 166 D HA -0.309 4.332 4.640 0.001 0.000 0.190 166 D C 2.130 178.454 176.300 0.041 0.000 1.001 166 D CA 1.789 55.867 54.000 0.129 0.000 0.841 166 D CB -0.216 40.672 40.800 0.145 0.000 0.949 166 D HN 0.399 nan 8.370 nan 0.000 0.446 167 F N 1.393 121.352 119.950 0.014 0.000 2.046 167 F HA -0.227 4.301 4.527 0.001 0.000 0.297 167 F C 2.711 178.563 175.800 0.086 0.000 1.123 167 F CA 2.122 60.159 58.000 0.062 0.000 1.199 167 F CB -0.464 38.634 39.000 0.163 0.000 0.972 167 F HN -0.110 nan 8.300 nan 0.000 0.474 168 S N -0.677 115.194 115.700 0.286 0.000 2.368 168 S HA -0.208 4.263 4.470 0.001 0.000 0.224 168 S C 1.810 176.283 174.600 -0.211 0.000 1.029 168 S CA 1.190 59.450 58.200 0.100 0.000 0.988 168 S CB -0.819 62.551 63.200 0.284 0.000 0.838 168 S HN 0.495 nan 8.310 nan 0.000 0.462 169 Y N 2.881 123.035 120.300 -0.243 0.000 2.200 169 Y HA -0.129 4.421 4.550 0.001 0.000 0.290 169 Y C 2.901 178.387 175.900 -0.691 0.000 1.137 169 Y CA 0.790 58.732 58.100 -0.262 0.000 1.163 169 Y CB -0.992 37.486 38.460 0.028 0.000 0.988 169 Y HN 0.376 nan 8.280 nan 0.000 0.518 170 S N -0.622 114.484 115.700 -0.991 0.000 2.368 170 S HA -0.191 4.279 4.470 0.001 0.000 0.224 170 S C 1.977 175.870 174.600 -1.178 0.000 1.029 170 S CA 1.358 58.441 58.200 -1.861 0.000 0.988 170 S CB -1.245 60.889 63.200 -1.775 0.000 0.838 170 S HN 0.240 nan 8.310 nan 0.000 0.462 171 F N 1.721 121.252 119.950 -0.697 0.000 2.163 171 F HA 0.279 4.807 4.527 0.001 0.000 0.297 171 F C 2.272 177.736 175.800 -0.561 0.000 1.094 171 F CA 0.256 57.901 58.000 -0.592 0.000 1.290 171 F CB -0.785 37.872 39.000 -0.571 0.000 1.017 171 F HN 0.137 nan 8.300 nan 0.000 0.483 172 L N -0.478 120.412 121.223 -0.554 0.000 2.017 172 L HA -0.225 4.116 4.340 0.001 0.000 0.208 172 L C 2.499 179.218 176.870 -0.252 0.000 1.073 172 L CA 1.213 55.785 54.840 -0.445 0.000 0.745 172 L CB -0.664 41.092 42.059 -0.505 0.000 0.894 172 L HN 0.182 nan 8.230 nan 0.000 0.432 173 L N -0.520 120.566 121.223 -0.228 0.000 2.027 173 L HA -0.225 4.116 4.340 0.001 0.000 0.206 173 L C 2.862 179.650 176.870 -0.137 0.000 1.074 173 L CA 1.373 56.115 54.840 -0.163 0.000 0.745 173 L CB -0.166 41.824 42.059 -0.115 0.000 0.898 173 L HN 0.125 nan 8.230 nan 0.000 0.433 174 R N -0.294 120.081 120.500 -0.208 0.000 2.073 174 R HA -0.153 4.188 4.340 0.001 0.000 0.234 174 R C 2.328 178.642 176.300 0.023 0.000 1.134 174 R CA 1.482 57.520 56.100 -0.103 0.000 0.952 174 R CB -0.620 29.567 30.300 -0.188 0.000 0.850 174 R HN 0.524 nan 8.270 nan 0.000 0.433 175 A N 0.412 123.219 122.820 -0.022 0.000 1.969 175 A HA -0.043 4.277 4.320 0.001 0.000 0.218 175 A C 2.327 179.937 177.584 0.042 0.000 1.169 175 A CA 1.637 53.684 52.037 0.018 0.000 0.635 175 A CB -0.919 18.077 19.000 -0.008 0.000 0.810 175 A HN 0.481 nan 8.150 nan 0.000 0.445 176 G N -1.596 107.220 108.800 0.026 0.000 2.394 176 G HA2 -0.215 3.746 3.960 0.001 0.000 0.215 176 G HA3 -0.215 3.746 3.960 0.001 0.000 0.215 176 G C 1.517 176.487 174.900 0.116 0.000 1.165 176 G CA 1.160 46.303 45.100 0.072 0.000 0.784 176 G HN 0.567 nan 8.290 nan 0.000 0.535 177 Y N 1.350 121.656 120.300 0.010 0.000 2.097 177 Y HA -0.119 4.432 4.550 0.001 0.000 0.282 177 Y C 2.509 178.513 175.900 0.173 0.000 1.152 177 Y CA 1.604 59.755 58.100 0.086 0.000 1.136 177 Y CB -0.424 37.983 38.460 -0.088 0.000 0.975 177 Y HN 0.108 nan 8.280 nan 0.000 0.498 178 L N -0.863 120.331 121.223 -0.048 0.000 2.083 178 L HA -0.221 4.120 4.340 0.001 0.000 0.209 178 L C 2.344 179.163 176.870 -0.086 0.000 1.083 178 L CA 1.725 56.494 54.840 -0.118 0.000 0.752 178 L CB -0.888 41.201 42.059 0.049 0.000 0.899 178 L HN 0.246 nan 8.230 nan 0.000 0.433 179 T N 0.197 114.729 114.554 -0.037 0.000 2.701 179 T HA -0.128 4.223 4.350 0.001 0.000 0.263 179 T C 1.950 176.550 174.700 -0.167 0.000 1.040 179 T CA 1.234 63.290 62.100 -0.073 0.000 1.147 179 T CB -0.162 68.713 68.868 0.012 0.000 0.865 179 T HN 0.182 nan 8.240 nan 0.000 0.426 180 L N -0.944 120.181 121.223 -0.163 0.000 2.095 180 L HA 0.028 4.369 4.340 0.001 0.000 0.204 180 L C 1.982 178.726 176.870 -0.211 0.000 1.080 180 L CA 1.401 56.083 54.840 -0.263 0.000 0.759 180 L CB -0.385 41.377 42.059 -0.495 0.000 0.914 180 L HN 0.326 nan 8.230 nan 0.000 0.439 181 Y N -0.217 119.980 120.300 -0.172 0.000 2.457 181 Y HA 0.363 4.914 4.550 0.001 0.000 0.263 181 Y C 1.331 177.111 175.900 -0.200 0.000 1.164 181 Y CA 0.215 58.211 58.100 -0.174 0.000 1.274 181 Y CB 0.313 38.571 38.460 -0.336 0.000 1.097 181 Y HN 0.222 nan 8.280 nan 0.000 0.523 182 G N 1.254 110.002 108.800 -0.087 0.000 2.712 182 G HA2 -0.162 3.799 3.960 0.001 0.000 0.683 182 G HA3 -0.162 3.799 3.960 0.001 0.000 0.683 182 G C -0.737 174.151 174.900 -0.020 0.000 1.320 182 G CA -0.503 44.572 45.100 -0.042 0.000 0.847 182 G HN 0.341 nan 8.290 nan 0.000 0.553 183 I N -3.428 117.172 120.570 0.050 0.000 3.170 183 I HA 0.885 5.055 4.170 0.001 0.000 0.312 183 I C 1.218 177.378 176.117 0.072 0.000 1.085 183 I CA -0.687 60.660 61.300 0.078 0.000 0.999 183 I CB 1.892 39.954 38.000 0.103 0.000 1.233 183 I HN 0.646 nan 8.210 nan 0.000 0.467 184 E N 1.997 122.240 120.200 0.071 0.000 2.077 184 E HA 0.128 4.479 4.350 0.001 0.000 0.193 184 E C 0.168 176.788 176.600 0.033 0.000 0.989 184 E CA 1.574 58.000 56.400 0.044 0.000 0.800 184 E CB 0.122 29.847 29.700 0.042 0.000 0.746 184 E HN 0.823 nan 8.360 nan 0.000 0.452 185 A N -0.860 121.983 122.820 0.039 0.000 2.577 185 A HA 0.408 4.728 4.320 0.001 0.000 0.297 185 A C -0.533 177.068 177.584 0.027 0.000 1.060 185 A CA -0.589 51.464 52.037 0.027 0.000 0.697 185 A CB 0.680 19.687 19.000 0.012 0.000 1.281 185 A HN 0.166 nan 8.150 nan 0.000 0.402 186 L N 1.337 122.570 121.223 0.017 0.000 2.693 186 L HA 0.144 4.485 4.340 0.001 0.000 0.235 186 L C -0.772 176.089 176.870 -0.015 0.000 1.127 186 L CA -0.314 54.521 54.840 -0.008 0.000 0.914 186 L CB -0.535 41.510 42.059 -0.023 0.000 1.193 186 L HN 0.697 nan 8.230 nan 0.000 0.502 187 P HA -0.215 nan 4.420 nan 0.000 0.206 187 P C -0.223 177.077 177.300 -0.001 0.000 1.142 187 P CA 0.819 63.917 63.100 -0.003 0.000 0.946 187 P CB 0.024 31.723 31.700 -0.002 0.000 0.777 188 R N -1.226 119.278 120.500 0.006 0.000 1.924 188 R HA -0.040 4.301 4.340 0.001 0.000 0.385 188 R C -0.562 175.753 176.300 0.023 0.000 1.107 188 R CA 0.514 56.625 56.100 0.018 0.000 0.712 188 R CB -1.755 28.557 30.300 0.019 0.000 2.408 188 R HN 0.546 nan 8.270 nan 0.000 0.483 189 T N -1.562 113.001 114.554 0.015 0.000 2.883 189 T HA 0.385 4.736 4.350 0.001 0.000 0.284 189 T C 1.301 176.019 174.700 0.030 0.000 1.041 189 T CA -0.073 62.030 62.100 0.004 0.000 1.007 189 T CB 1.206 70.035 68.868 -0.064 0.000 1.220 189 T HN 0.651 nan 8.240 nan 0.000 0.552 190 H N -0.284 118.807 119.070 0.035 0.000 2.423 190 H HA 0.127 4.684 4.556 0.001 0.000 0.297 190 H C 1.548 176.899 175.328 0.039 0.000 1.075 190 H CA 1.800 57.871 56.048 0.038 0.000 1.342 190 H CB -0.382 29.401 29.762 0.035 0.000 1.395 190 H HN 0.671 nan 8.280 nan 0.000 0.530 191 E N 0.731 120.682 120.200 -0.415 0.000 2.072 191 E HA -0.150 4.200 4.350 0.001 0.000 0.191 191 E C 2.535 179.099 176.600 -0.060 0.000 0.985 191 E CA 1.567 57.833 56.400 -0.224 0.000 0.801 191 E CB -0.101 29.426 29.700 -0.289 0.000 0.750 191 E HN 0.656 nan 8.360 nan 0.000 0.452 192 S N 0.571 116.241 115.700 -0.049 0.000 2.368 192 S HA -0.202 4.269 4.470 0.001 0.000 0.224 192 S C 2.012 176.638 174.600 0.043 0.000 1.029 192 S CA 0.884 59.086 58.200 0.003 0.000 0.988 192 S CB -0.226 62.976 63.200 0.004 0.000 0.838 192 S HN 0.179 nan 8.310 nan 0.000 0.462 193 Q N 0.933 120.766 119.800 0.055 0.000 2.119 193 Q HA 0.072 4.413 4.340 0.001 0.000 0.201 193 Q C 2.617 178.670 176.000 0.089 0.000 0.972 193 Q CA 1.289 57.141 55.803 0.081 0.000 0.847 193 Q CB -0.496 28.296 28.738 0.090 0.000 0.903 193 Q HN 0.789 nan 8.270 nan 0.000 0.433 194 A N 0.750 123.624 122.820 0.090 0.000 1.933 194 A HA -0.246 4.075 4.320 0.001 0.000 0.218 194 A C 2.024 179.660 177.584 0.087 0.000 1.175 194 A CA 1.600 53.694 52.037 0.094 0.000 0.628 194 A CB -0.411 18.654 19.000 0.109 0.000 0.814 194 A HN 0.215 nan 8.150 nan 0.000 0.444 195 Q N 0.350 120.197 119.800 0.077 0.000 2.119 195 Q HA -0.147 4.194 4.340 0.001 0.000 0.201 195 Q C 1.367 177.447 176.000 0.133 0.000 0.972 195 Q CA 1.923 57.779 55.803 0.087 0.000 0.847 195 Q CB -0.411 28.360 28.738 0.055 0.000 0.903 195 Q HN 0.600 nan 8.270 nan 0.000 0.433 196 D N -0.293 120.185 120.400 0.131 0.000 2.133 196 D HA -0.169 4.471 4.640 0.001 0.000 0.195 196 D C 1.862 178.258 176.300 0.161 0.000 0.997 196 D CA 1.139 55.241 54.000 0.170 0.000 0.840 196 D CB -0.043 40.838 40.800 0.135 0.000 0.947 196 D HN 0.304 nan 8.370 nan 0.000 0.452 197 R N 0.146 120.719 120.500 0.120 0.000 2.073 197 R HA -0.040 4.300 4.340 0.001 0.000 0.229 197 R C 2.477 178.829 176.300 0.088 0.000 1.120 197 R CA 0.560 56.717 56.100 0.096 0.000 0.967 197 R CB -0.310 30.044 30.300 0.089 0.000 0.862 197 R HN 0.064 nan 8.270 nan 0.000 0.436 198 V N 0.293 120.269 119.914 0.103 0.000 2.261 198 V HA -0.277 3.843 4.120 0.001 0.000 0.246 198 V C 2.225 178.393 176.094 0.123 0.000 1.047 198 V CA 2.262 64.623 62.300 0.101 0.000 1.015 198 V CB -0.687 31.195 31.823 0.097 0.000 0.642 198 V HN 0.377 nan 8.190 nan 0.000 0.446 199 H N 1.494 120.601 119.070 0.062 0.000 2.290 199 H HA -0.172 4.385 4.556 0.001 0.000 0.298 199 H C 2.499 177.843 175.328 0.027 0.000 1.087 199 H CA 2.303 58.387 56.048 0.060 0.000 1.291 199 H CB -0.463 29.363 29.762 0.106 0.000 1.369 199 H HN 0.511 nan 8.280 nan 0.000 0.492 200 S N -0.141 115.508 115.700 -0.084 0.000 2.400 200 S HA -0.137 4.334 4.470 0.001 0.000 0.232 200 S C 2.405 176.899 174.600 -0.178 0.000 1.025 200 S CA 1.069 59.153 58.200 -0.194 0.000 0.993 200 S CB -0.789 62.431 63.200 0.032 0.000 0.808 200 S HN 0.595 nan 8.310 nan 0.000 0.478 201 A N 1.815 124.600 122.820 -0.059 0.000 1.929 201 A HA -0.043 4.277 4.320 0.001 0.000 0.216 201 A C 1.956 179.607 177.584 0.112 0.000 1.176 201 A CA 1.606 53.659 52.037 0.028 0.000 0.628 201 A CB -1.037 18.026 19.000 0.104 0.000 0.816 201 A HN 0.595 nan 8.150 nan 0.000 0.444 202 D N -0.167 120.248 120.400 0.025 0.000 2.084 202 D HA -0.133 4.507 4.640 0.001 0.000 0.194 202 D C 1.853 178.093 176.300 -0.102 0.000 0.990 202 D CA 1.722 55.725 54.000 0.005 0.000 0.826 202 D CB -0.238 40.565 40.800 0.006 0.000 0.971 202 D HN 0.116 nan 8.370 nan 0.000 0.453 203 V N 0.362 120.105 119.914 -0.285 0.000 2.282 203 V HA -0.253 3.868 4.120 0.001 0.000 0.249 203 V C 2.324 178.274 176.094 -0.241 0.000 1.057 203 V CA 2.013 64.081 62.300 -0.387 0.000 1.032 203 V CB -0.870 30.439 31.823 -0.856 0.000 0.645 203 V HN 0.269 nan 8.190 nan 0.000 0.447 204 F N 0.585 120.309 119.950 -0.377 0.000 2.095 204 F HA -0.223 4.305 4.527 0.001 0.000 0.298 204 F C 2.568 178.169 175.800 -0.332 0.000 1.104 204 F CA 2.163 59.927 58.000 -0.392 0.000 1.232 204 F CB -0.623 38.057 39.000 -0.532 0.000 0.987 204 F HN 0.264 nan 8.300 nan 0.000 0.475 205 H N -0.560 118.322 119.070 -0.314 0.000 2.353 205 H HA -0.102 4.455 4.556 0.001 0.000 0.300 205 H C 2.219 177.337 175.328 -0.351 0.000 1.090 205 H CA 2.011 57.820 56.048 -0.397 0.000 1.327 205 H CB -0.931 28.734 29.762 -0.162 0.000 1.383 205 H HN 0.277 nan 8.280 nan 0.000 0.508 206 T N 1.413 115.883 114.554 -0.141 0.000 2.746 206 T HA -0.160 4.191 4.350 0.001 0.000 0.267 206 T C 1.877 176.447 174.700 -0.215 0.000 1.039 206 T CA 1.143 63.147 62.100 -0.160 0.000 1.142 206 T CB -0.627 68.166 68.868 -0.124 0.000 0.866 206 T HN 0.225 nan 8.240 nan 0.000 0.444 207 F N 2.446 122.184 119.950 -0.355 0.000 2.126 207 F HA -0.148 4.380 4.527 0.001 0.000 0.299 207 F C 2.402 177.962 175.800 -0.400 0.000 1.096 207 F CA 1.240 59.045 58.000 -0.325 0.000 1.255 207 F CB -0.063 38.759 39.000 -0.298 0.000 0.997 207 F HN -0.138 nan 8.300 nan 0.000 0.479 208 R N 0.582 120.752 120.500 -0.551 0.000 2.120 208 R HA -0.145 4.196 4.340 0.001 0.000 0.234 208 R C 2.146 178.164 176.300 -0.471 0.000 1.123 208 R CA 1.479 57.202 56.100 -0.629 0.000 0.975 208 R CB -0.878 28.945 30.300 -0.796 0.000 0.866 208 R HN 0.529 nan 8.270 nan 0.000 0.446 209 Q N 0.258 119.818 119.800 -0.401 0.000 2.046 209 Q HA -0.106 4.234 4.340 0.001 0.000 0.200 209 Q C 2.253 177.990 176.000 -0.439 0.000 0.975 209 Q CA 1.157 56.753 55.803 -0.345 0.000 0.836 209 Q CB -0.190 28.381 28.738 -0.279 0.000 0.896 209 Q HN 0.243 nan 8.270 nan 0.000 0.428 210 L N 0.852 121.777 121.223 -0.496 0.000 1.989 210 L HA -0.252 4.089 4.340 0.001 0.000 0.211 210 L C 2.029 178.577 176.870 -0.538 0.000 1.071 210 L CA 1.973 56.497 54.840 -0.526 0.000 0.749 210 L CB -0.271 41.482 42.059 -0.510 0.000 0.890 210 L HN 0.203 nan 8.230 nan 0.000 0.431 211 D N -0.503 119.520 120.400 -0.627 0.000 2.149 211 D HA -0.230 4.411 4.640 0.001 0.000 0.198 211 D C 2.274 178.391 176.300 -0.305 0.000 0.990 211 D CA 1.408 55.137 54.000 -0.452 0.000 0.839 211 D CB 0.040 40.568 40.800 -0.453 0.000 0.948 211 D HN 0.238 nan 8.370 nan 0.000 0.460 212 R N -0.826 119.494 120.500 -0.300 0.000 2.115 212 R HA -0.059 4.282 4.340 0.001 0.000 0.230 212 R C 1.525 177.686 176.300 -0.233 0.000 1.111 212 R CA 0.561 56.530 56.100 -0.218 0.000 0.976 212 R CB -0.093 30.096 30.300 -0.185 0.000 0.870 212 R HN 0.243 nan 8.270 nan 0.000 0.445 213 L N 0.411 121.455 121.223 -0.298 0.000 2.509 213 L HA 0.051 4.392 4.340 0.001 0.000 0.222 213 L C 1.890 178.560 176.870 -0.334 0.000 1.123 213 L CA 0.796 55.464 54.840 -0.286 0.000 0.856 213 L CB -0.478 41.384 42.059 -0.327 0.000 0.985 213 L HN 0.156 nan 8.230 nan 0.000 0.456 214 L N 0.290 121.256 121.223 -0.429 0.000 2.046 214 L HA -0.112 4.229 4.340 0.001 0.000 0.208 214 L C -0.421 176.114 176.870 -0.558 0.000 1.077 214 L CA 1.357 55.858 54.840 -0.566 0.000 0.747 214 L CB -0.939 40.679 42.059 -0.734 0.000 0.896 214 L HN 0.187 nan 8.230 nan 0.000 0.432 215 P HA -0.198 nan 4.420 nan 0.000 0.213 215 P C 1.237 178.492 177.300 -0.075 0.000 1.170 215 P CA 1.478 64.406 63.100 -0.287 0.000 0.898 215 P CB 0.034 31.656 31.700 -0.130 0.000 0.787 216 K N -0.972 119.371 120.400 -0.095 0.000 2.160 216 K HA -0.154 4.167 4.320 0.001 0.000 0.206 216 K C 1.939 178.499 176.600 -0.067 0.000 1.047 216 K CA 0.995 57.250 56.287 -0.054 0.000 0.930 216 K CB -1.188 31.271 32.500 -0.068 0.000 0.720 216 K HN 0.036 nan 8.250 nan 0.000 0.450 217 L N 0.161 121.299 121.223 -0.141 0.000 2.005 217 L HA -0.038 4.303 4.340 0.001 0.000 0.207 217 L C 2.011 178.826 176.870 -0.093 0.000 1.072 217 L CA 2.018 56.767 54.840 -0.152 0.000 0.744 217 L CB -0.937 40.966 42.059 -0.260 0.000 0.895 217 L HN 0.154 nan 8.230 nan 0.000 0.433 218 A N -0.316 122.460 122.820 -0.072 0.000 1.940 218 A HA -0.207 4.113 4.320 0.001 0.000 0.219 218 A C 2.331 179.996 177.584 0.134 0.000 1.176 218 A CA 1.764 53.839 52.037 0.064 0.000 0.631 218 A CB -0.578 18.574 19.000 0.253 0.000 0.814 218 A HN 0.540 nan 8.150 nan 0.000 0.446 219 R N -1.496 119.081 120.500 0.130 0.000 2.236 219 R HA 0.111 4.452 4.340 0.001 0.000 0.208 219 R C 1.209 177.566 176.300 0.094 0.000 1.036 219 R CA 0.639 56.821 56.100 0.137 0.000 1.001 219 R CB -0.275 30.110 30.300 0.143 0.000 0.896 219 R HN 0.785 nan 8.270 nan 0.000 0.464 220 G N 1.556 110.388 108.800 0.054 0.000 2.212 220 G HA2 -0.261 3.700 3.960 0.001 0.000 0.255 220 G HA3 -0.261 3.700 3.960 0.001 0.000 0.255 220 G C 0.418 175.336 174.900 0.030 0.000 1.062 220 G CA 0.544 45.666 45.100 0.037 0.000 0.815 220 G HN 0.444 nan 8.290 nan 0.000 0.497 221 S N -1.276 114.434 115.700 0.018 0.000 2.650 221 S HA 0.563 5.033 4.470 0.001 0.000 0.240 221 S C 0.679 175.277 174.600 -0.003 0.000 1.007 221 S CA -0.442 57.768 58.200 0.017 0.000 0.984 221 S CB 0.443 63.662 63.200 0.031 0.000 0.910 221 S HN 0.486 nan 8.310 nan 0.000 0.509 222 L N 3.306 124.516 121.223 -0.021 0.000 2.371 222 L HA 0.412 4.753 4.340 0.001 0.000 0.272 222 L C 0.962 177.818 176.870 -0.023 0.000 1.124 222 L CA -0.592 54.229 54.840 -0.032 0.000 0.816 222 L CB 1.087 43.111 42.059 -0.057 0.000 1.129 222 L HN 0.394 nan 8.230 nan 0.000 0.448 223 S N 1.614 117.302 115.700 -0.020 0.000 2.569 223 S HA 0.056 4.526 4.470 0.001 0.000 0.274 223 S C 1.251 175.838 174.600 -0.022 0.000 1.353 223 S CA -0.852 57.338 58.200 -0.018 0.000 1.023 223 S CB 1.071 64.261 63.200 -0.016 0.000 0.876 223 S HN 0.353 nan 8.310 nan 0.000 0.540 224 V N 2.909 122.812 119.914 -0.020 0.000 2.287 224 V HA -0.130 3.991 4.120 0.001 0.000 0.248 224 V C 2.839 178.920 176.094 -0.022 0.000 1.053 224 V CA 2.391 64.678 62.300 -0.022 0.000 1.027 224 V CB -2.004 29.808 31.823 -0.019 0.000 0.646 224 V HN 1.073 nan 8.190 nan 0.000 0.447 225 G N -0.264 108.524 108.800 -0.021 0.000 2.476 225 G HA2 -0.297 3.664 3.960 0.001 0.000 0.218 225 G HA3 -0.297 3.664 3.960 0.001 0.000 0.218 225 G C 1.254 176.151 174.900 -0.004 0.000 1.164 225 G CA 1.207 46.295 45.100 -0.020 0.000 0.768 225 G HN 0.507 nan 8.290 nan 0.000 0.560 226 D N 0.344 120.742 120.400 -0.003 0.000 2.178 226 D HA -0.024 4.617 4.640 0.001 0.000 0.201 226 D C 2.486 178.773 176.300 -0.022 0.000 0.980 226 D CA 0.720 54.729 54.000 0.015 0.000 0.842 226 D CB -0.117 40.677 40.800 -0.009 0.000 0.948 226 D HN 0.309 nan 8.370 nan 0.000 0.472 227 K N 0.250 120.625 120.400 -0.043 0.000 2.097 227 K HA -0.133 4.188 4.320 0.001 0.000 0.206 227 K C 1.595 178.156 176.600 -0.065 0.000 1.049 227 K CA 0.974 57.219 56.287 -0.069 0.000 0.933 227 K CB 0.022 32.489 32.500 -0.056 0.000 0.717 227 K HN -0.003 nan 8.250 nan 0.000 0.442 228 D N -0.063 120.317 120.400 -0.034 0.000 2.144 228 D HA -0.149 4.492 4.640 0.001 0.000 0.200 228 D C 1.720 178.017 176.300 -0.004 0.000 0.978 228 D CA 0.945 54.928 54.000 -0.027 0.000 0.833 228 D CB 0.004 40.793 40.800 -0.019 0.000 0.961 228 D HN 0.310 nan 8.370 nan 0.000 0.470 229 H N -0.895 118.110 119.070 -0.109 0.000 2.353 229 H HA -0.148 4.409 4.556 0.001 0.000 0.300 229 H C 1.989 177.218 175.328 -0.165 0.000 1.090 229 H CA 1.238 57.210 56.048 -0.127 0.000 1.327 229 H CB 0.106 29.797 29.762 -0.119 0.000 1.383 229 H HN 0.065 nan 8.280 nan 0.000 0.508 230 M N 0.628 120.078 119.600 -0.251 0.000 2.117 230 M HA -0.134 4.347 4.480 0.001 0.000 0.262 230 M C 2.425 178.531 176.300 -0.323 0.000 1.065 230 M CA 1.304 56.388 55.300 -0.360 0.000 1.114 230 M CB -0.885 31.532 32.600 -0.306 0.000 1.361 230 M HN 0.384 nan 8.290 nan 0.000 0.408 231 C N -0.397 118.767 119.300 -0.227 0.000 2.413 231 C HA -0.128 4.333 4.460 0.001 0.000 0.276 231 C C 2.761 177.585 174.990 -0.277 0.000 1.248 231 C CA 1.464 60.345 59.018 -0.229 0.000 1.742 231 C CB -1.520 26.149 27.740 -0.118 0.000 2.017 231 C HN 0.641 nan 8.230 nan 0.000 0.481 232 S N 0.737 116.322 115.700 -0.190 0.000 2.368 232 S HA -0.133 4.338 4.470 0.001 0.000 0.225 232 S C 1.890 176.352 174.600 -0.229 0.000 1.030 232 S CA 1.499 59.605 58.200 -0.156 0.000 0.999 232 S CB -0.389 62.783 63.200 -0.048 0.000 0.844 232 S HN 0.505 nan 8.310 nan 0.000 0.459 233 V N 2.010 121.750 119.914 -0.289 0.000 2.295 233 V HA -0.177 3.944 4.120 0.001 0.000 0.246 233 V C 2.341 178.175 176.094 -0.434 0.000 1.049 233 V CA 1.612 63.712 62.300 -0.334 0.000 1.024 233 V CB -0.532 31.038 31.823 -0.421 0.000 0.648 233 V HN 0.412 nan 8.190 nan 0.000 0.447 234 K N -0.050 119.989 120.400 -0.602 0.000 2.026 234 K HA -0.139 4.181 4.320 0.001 0.000 0.208 234 K C 2.466 178.205 176.600 -1.435 0.000 1.048 234 K CA 1.717 57.385 56.287 -1.032 0.000 0.929 234 K CB -0.335 31.462 32.500 -1.172 0.000 0.713 234 K HN 0.357 nan 8.250 nan 0.000 0.439 235 S N 0.757 115.878 115.700 -0.966 0.000 2.370 235 S HA -0.178 4.292 4.470 0.001 0.000 0.226 235 S C 1.916 176.387 174.600 -0.215 0.000 1.033 235 S CA 1.318 59.237 58.200 -0.468 0.000 1.011 235 S CB -0.186 62.892 63.200 -0.204 0.000 0.852 235 S HN 0.289 nan 8.310 nan 0.000 0.457 236 R N 0.824 121.191 120.500 -0.222 0.000 2.073 236 R HA -0.003 4.338 4.340 0.001 0.000 0.234 236 R C 2.178 178.432 176.300 -0.076 0.000 1.134 236 R CA 1.220 57.254 56.100 -0.110 0.000 0.952 236 R CB -0.392 29.843 30.300 -0.109 0.000 0.850 236 R HN 0.338 nan 8.270 nan 0.000 0.433 237 L N -0.640 120.489 121.223 -0.156 0.000 2.083 237 L HA -0.201 4.140 4.340 0.001 0.000 0.209 237 L C 2.146 179.092 176.870 0.126 0.000 1.083 237 L CA 0.891 55.699 54.840 -0.054 0.000 0.752 237 L CB -0.412 41.599 42.059 -0.081 0.000 0.899 237 L HN 0.376 nan 8.230 nan 0.000 0.433 238 W N 0.079 121.409 121.300 0.049 0.000 2.402 238 W HA -0.094 4.566 4.660 0.001 0.000 0.286 238 W C 2.457 179.010 176.519 0.056 0.000 1.221 238 W CA 0.329 57.711 57.345 0.061 0.000 1.257 238 W CB -0.691 28.800 29.460 0.052 0.000 1.120 238 W HN 0.050 nan 8.180 nan 0.000 0.551 239 K N 0.059 120.604 120.400 0.242 0.000 2.031 239 K HA -0.087 4.234 4.320 0.001 0.000 0.205 239 K C 1.968 178.653 176.600 0.143 0.000 1.049 239 K CA 0.766 57.148 56.287 0.158 0.000 0.939 239 K CB -1.092 31.469 32.500 0.102 0.000 0.717 239 K HN 0.062 nan 8.250 nan 0.000 0.438 240 L N 0.190 121.492 121.223 0.132 0.000 2.083 240 L HA -0.125 4.216 4.340 0.001 0.000 0.209 240 L C 1.510 178.500 176.870 0.199 0.000 1.083 240 L CA 1.384 56.317 54.840 0.156 0.000 0.752 240 L CB -0.624 41.497 42.059 0.104 0.000 0.899 240 L HN 0.040 nan 8.230 nan 0.000 0.433 241 L N -1.055 120.285 121.223 0.195 0.000 2.928 241 L HA 0.201 4.542 4.340 0.001 0.000 0.246 241 L C 0.977 177.982 176.870 0.225 0.000 1.239 241 L CA -0.108 54.867 54.840 0.225 0.000 1.035 241 L CB -0.727 41.452 42.059 0.199 0.000 1.360 241 L HN 0.112 nan 8.230 nan 0.000 0.529 242 S N -1.555 114.255 115.700 0.184 0.000 2.568 242 S HA 0.193 4.664 4.470 0.001 0.000 0.282 242 S C -1.576 173.098 174.600 0.124 0.000 1.338 242 S CA -0.833 57.451 58.200 0.140 0.000 1.045 242 S CB 0.533 63.801 63.200 0.112 0.000 0.873 242 S HN 0.028 nan 8.310 nan 0.000 0.516 243 P HA -0.120 nan 4.420 nan 0.000 0.216 243 P C 1.683 179.018 177.300 0.059 0.000 1.153 243 P CA 1.972 65.112 63.100 0.067 0.000 0.858 243 P CB -0.251 31.462 31.700 0.022 0.000 0.789 244 A N -0.490 122.359 122.820 0.048 0.000 1.917 244 A HA -0.266 4.055 4.320 0.001 0.000 0.219 244 A C 2.403 180.016 177.584 0.048 0.000 1.182 244 A CA 2.171 54.232 52.037 0.039 0.000 0.633 244 A CB -1.150 17.870 19.000 0.033 0.000 0.819 244 A HN 0.002 nan 8.150 nan 0.000 0.448 245 R N -0.228 120.312 120.500 0.068 0.000 2.075 245 R HA 0.065 4.405 4.340 0.001 0.000 0.232 245 R C 1.913 178.263 176.300 0.083 0.000 1.126 245 R CA 1.389 57.532 56.100 0.070 0.000 0.963 245 R CB -0.639 29.718 30.300 0.096 0.000 0.858 245 R HN 0.551 nan 8.270 nan 0.000 0.435 246 L N -0.356 120.937 121.223 0.117 0.000 2.291 246 L HA 0.034 4.375 4.340 0.001 0.000 0.214 246 L C 2.339 179.258 176.870 0.082 0.000 1.120 246 L CA 0.893 55.812 54.840 0.132 0.000 0.799 246 L CB -0.583 41.591 42.059 0.192 0.000 0.925 246 L HN 0.235 nan 8.230 nan 0.000 0.446 247 A N 1.439 124.294 122.820 0.059 0.000 1.940 247 A HA -0.206 4.114 4.320 0.001 0.000 0.219 247 A C 2.316 179.919 177.584 0.032 0.000 1.176 247 A CA 1.651 53.711 52.037 0.037 0.000 0.631 247 A CB -0.472 18.544 19.000 0.026 0.000 0.814 247 A HN 0.538 nan 8.150 nan 0.000 0.446 248 R N -0.481 120.037 120.500 0.031 0.000 2.313 248 R HA 0.116 4.457 4.340 0.001 0.000 0.199 248 R C 0.087 176.404 176.300 0.027 0.000 0.958 248 R CA -0.139 55.975 56.100 0.023 0.000 1.047 248 R CB -0.144 30.165 30.300 0.014 0.000 0.955 248 R HN 0.372 nan 8.270 nan 0.000 0.481 249 R N 1.264 121.787 120.500 0.038 0.000 2.490 249 R HA 0.421 4.761 4.340 0.001 0.000 0.278 249 R C -0.305 176.025 176.300 0.050 0.000 1.069 249 R CA -0.109 56.018 56.100 0.044 0.000 1.080 249 R CB 1.192 31.526 30.300 0.056 0.000 1.030 249 R HN 0.108 nan 8.270 nan 0.000 0.491 250 A N 0.777 123.634 122.820 0.062 0.000 2.295 250 A HA 0.258 4.579 4.320 0.001 0.000 0.318 250 A C 0.102 177.775 177.584 0.148 0.000 1.134 250 A CA -0.334 51.755 52.037 0.086 0.000 0.827 250 A CB 0.311 19.355 19.000 0.073 0.000 1.136 250 A HN 1.094 nan 8.150 nan 0.000 0.493 251 H N -0.274 118.801 119.070 0.010 0.000 2.839 251 H HA -0.135 4.422 4.556 0.001 0.000 0.298 251 H C -0.172 175.157 175.328 0.002 0.000 1.224 251 H CA 0.489 56.541 56.048 0.007 0.000 1.144 251 H CB -0.646 29.122 29.762 0.010 0.000 1.372 251 H HN 0.800 nan 8.280 nan 0.000 0.408 252 R N 1.213 121.709 120.500 -0.007 0.000 2.585 252 R HA 0.080 4.421 4.340 0.001 0.000 0.275 252 R C 0.922 177.154 176.300 -0.113 0.000 1.018 252 R CA 0.606 56.669 56.100 -0.061 0.000 1.072 252 R CB 0.568 30.861 30.300 -0.012 0.000 0.953 252 R HN 0.388 nan 8.270 nan 0.000 0.419 253 S N 1.593 117.214 115.700 -0.132 0.000 2.576 253 S HA -0.023 4.448 4.470 0.001 0.000 0.272 253 S C 1.108 175.692 174.600 -0.026 0.000 1.352 253 S CA -0.559 57.577 58.200 -0.106 0.000 1.021 253 S CB 1.187 64.331 63.200 -0.092 0.000 0.887 253 S HN 0.692 nan 8.310 nan 0.000 0.542 254 K N 1.197 121.589 120.400 -0.013 0.000 2.097 254 K HA -0.134 4.186 4.320 0.001 0.000 0.206 254 K C 1.765 178.380 176.600 0.026 0.000 1.049 254 K CA 1.704 57.994 56.287 0.005 0.000 0.933 254 K CB -0.731 31.774 32.500 0.008 0.000 0.717 254 K HN 0.835 nan 8.250 nan 0.000 0.442 255 W N 0.728 121.938 121.300 -0.149 0.000 2.302 255 W HA -0.309 4.352 4.660 0.001 0.000 0.320 255 W C 1.706 178.151 176.519 -0.124 0.000 1.241 255 W CA 2.228 59.477 57.345 -0.160 0.000 1.264 255 W CB -0.664 28.647 29.460 -0.247 0.000 1.154 255 W HN 0.263 nan 8.180 nan 0.000 0.483 256 L N 1.224 122.425 121.223 -0.037 0.000 2.027 256 L HA -0.135 4.206 4.340 0.001 0.000 0.206 256 L C 2.348 179.106 176.870 -0.187 0.000 1.074 256 L CA 2.370 57.053 54.840 -0.261 0.000 0.745 256 L CB -1.180 40.820 42.059 -0.099 0.000 0.898 256 L HN 0.103 nan 8.230 nan 0.000 0.433 257 E N -0.272 119.869 120.200 -0.099 0.000 2.077 257 E HA -0.195 4.155 4.350 0.001 0.000 0.193 257 E C 2.129 178.678 176.600 -0.085 0.000 0.989 257 E CA 1.680 58.036 56.400 -0.073 0.000 0.800 257 E CB -0.297 29.379 29.700 -0.040 0.000 0.746 257 E HN 0.737 nan 8.360 nan 0.000 0.452 258 S N 0.317 115.962 115.700 -0.091 0.000 2.406 258 S HA -0.160 4.311 4.470 0.001 0.000 0.228 258 S C 2.012 176.565 174.600 -0.079 0.000 1.020 258 S CA 0.598 58.752 58.200 -0.076 0.000 0.965 258 S CB -0.487 62.676 63.200 -0.062 0.000 0.798 258 S HN 0.305 nan 8.310 nan 0.000 0.488 259 Y N 2.548 122.654 120.300 -0.324 0.000 2.163 259 Y HA 0.095 4.645 4.550 0.001 0.000 0.288 259 Y C 1.986 177.768 175.900 -0.196 0.000 1.136 259 Y CA 0.894 58.790 58.100 -0.339 0.000 1.147 259 Y CB -0.634 37.413 38.460 -0.688 0.000 0.987 259 Y HN 0.173 nan 8.280 nan 0.000 0.509 260 L N -0.485 120.583 121.223 -0.259 0.000 1.997 260 L HA -0.316 4.024 4.340 0.001 0.000 0.216 260 L C 2.637 179.380 176.870 -0.213 0.000 1.074 260 L CA 1.510 56.205 54.840 -0.243 0.000 0.763 260 L CB -0.845 41.137 42.059 -0.129 0.000 0.890 260 L HN 0.332 nan 8.230 nan 0.000 0.434 261 L N -0.468 120.672 121.223 -0.140 0.000 2.012 261 L HA -0.305 4.036 4.340 0.001 0.000 0.210 261 L C 2.675 179.480 176.870 -0.109 0.000 1.073 261 L CA 2.182 56.961 54.840 -0.102 0.000 0.748 261 L CB -0.688 41.335 42.059 -0.059 0.000 0.891 261 L HN 0.453 nan 8.230 nan 0.000 0.431 262 H N -0.158 118.786 119.070 -0.210 0.000 2.352 262 H HA -0.194 4.362 4.556 0.001 0.000 0.299 262 H C 2.152 177.310 175.328 -0.283 0.000 1.097 262 H CA 2.052 57.965 56.048 -0.225 0.000 1.311 262 H CB -0.160 29.466 29.762 -0.227 0.000 1.377 262 H HN 0.309 nan 8.280 nan 0.000 0.504 263 L N 0.445 121.317 121.223 -0.584 0.000 2.044 263 L HA -0.109 4.232 4.340 0.001 0.000 0.205 263 L C 2.694 179.340 176.870 -0.372 0.000 1.075 263 L CA 1.637 56.122 54.840 -0.591 0.000 0.747 263 L CB -0.560 41.165 42.059 -0.556 0.000 0.903 263 L HN 0.550 nan 8.230 nan 0.000 0.435 264 E N 0.365 120.403 120.200 -0.270 0.000 2.204 264 E HA -0.241 4.110 4.350 0.001 0.000 0.194 264 E C 1.608 178.114 176.600 -0.156 0.000 0.989 264 E CA 1.088 57.379 56.400 -0.181 0.000 0.824 264 E CB -0.258 29.363 29.700 -0.133 0.000 0.756 264 E HN 0.564 nan 8.360 nan 0.000 0.477 265 E N 0.405 120.502 120.200 -0.172 0.000 2.204 265 E HA -0.046 4.305 4.350 0.001 0.000 0.194 265 E C 1.904 178.421 176.600 -0.137 0.000 0.989 265 E CA 0.893 57.215 56.400 -0.129 0.000 0.824 265 E CB -0.039 29.601 29.700 -0.100 0.000 0.756 265 E HN 0.386 nan 8.360 nan 0.000 0.477 266 M N -0.787 118.685 119.600 -0.213 0.000 2.595 266 M HA 0.074 4.554 4.480 0.001 0.000 0.248 266 M C 1.049 177.269 176.300 -0.134 0.000 1.119 266 M CA 0.652 55.845 55.300 -0.178 0.000 1.079 266 M CB 0.590 33.032 32.600 -0.263 0.000 1.472 266 M HN 0.243 nan 8.290 nan 0.000 0.501 267 G N 1.239 109.959 108.800 -0.133 0.000 2.147 267 G HA2 -0.197 3.763 3.960 0.001 0.000 0.244 267 G HA3 -0.197 3.763 3.960 0.001 0.000 0.244 267 G C -0.035 174.796 174.900 -0.114 0.000 1.005 267 G CA -0.234 44.803 45.100 -0.105 0.000 0.713 267 G HN 0.316 nan 8.290 nan 0.000 0.515 268 V N 1.984 121.809 119.914 -0.149 0.000 2.485 268 V HA 0.413 4.533 4.120 0.001 0.000 0.287 268 V C 1.497 177.516 176.094 -0.125 0.000 1.022 268 V CA 0.228 62.439 62.300 -0.148 0.000 1.067 268 V CB 0.881 32.586 31.823 -0.196 0.000 0.967 268 V HN 1.042 nan 8.190 nan 0.000 0.479 269 S N 3.567 119.204 115.700 -0.105 0.000 2.569 269 S HA 0.067 4.537 4.470 0.001 0.000 0.274 269 S C 0.875 175.420 174.600 -0.092 0.000 1.353 269 S CA -0.221 57.926 58.200 -0.088 0.000 1.023 269 S CB 0.525 63.677 63.200 -0.080 0.000 0.876 269 S HN 0.763 nan 8.310 nan 0.000 0.540 270 E N 0.569 120.727 120.200 -0.070 0.000 2.268 270 E HA -0.118 4.233 4.350 0.001 0.000 0.195 270 E C 1.843 178.407 176.600 -0.060 0.000 0.995 270 E CA 0.743 57.108 56.400 -0.057 0.000 0.836 270 E CB -0.027 29.653 29.700 -0.033 0.000 0.763 270 E HN 0.735 nan 8.360 nan 0.000 0.491 271 E N 0.346 120.501 120.200 -0.075 0.000 2.047 271 E HA -0.183 4.167 4.350 0.001 0.000 0.191 271 E C 1.972 178.458 176.600 -0.189 0.000 0.987 271 E CA 0.963 57.301 56.400 -0.104 0.000 0.799 271 E CB 0.003 29.646 29.700 -0.095 0.000 0.752 271 E HN 0.124 nan 8.360 nan 0.000 0.449 272 M N 0.989 120.484 119.600 -0.176 0.000 2.200 272 M HA -0.131 4.350 4.480 0.001 0.000 0.265 272 M C 1.877 178.072 176.300 -0.175 0.000 1.066 272 M CA 1.528 56.705 55.300 -0.206 0.000 1.127 272 M CB -0.049 32.457 32.600 -0.157 0.000 1.379 272 M HN -0.026 nan 8.290 nan 0.000 0.420 273 Q N -0.515 119.204 119.800 -0.135 0.000 2.077 273 Q HA -0.197 4.144 4.340 0.001 0.000 0.206 273 Q C 2.099 178.076 176.000 -0.038 0.000 0.989 273 Q CA 1.940 57.680 55.803 -0.105 0.000 0.853 273 Q CB -0.496 28.179 28.738 -0.104 0.000 0.907 273 Q HN 0.682 nan 8.270 nan 0.000 0.418 274 A N 1.430 124.223 122.820 -0.044 0.000 1.892 274 A HA -0.260 4.061 4.320 0.001 0.000 0.218 274 A C 2.013 179.591 177.584 -0.010 0.000 1.188 274 A CA 1.710 53.763 52.037 0.027 0.000 0.631 274 A CB -0.519 18.503 19.000 0.037 0.000 0.822 274 A HN 0.271 nan 8.150 nan 0.000 0.447 275 R N -0.706 119.601 120.500 -0.323 0.000 2.075 275 R HA -0.032 4.308 4.340 0.001 0.000 0.232 275 R C 2.471 178.777 176.300 0.010 0.000 1.126 275 R CA 1.148 56.994 56.100 -0.422 0.000 0.963 275 R CB -0.514 29.340 30.300 -0.742 0.000 0.858 275 R HN 0.509 nan 8.270 nan 0.000 0.435 276 A N 1.361 124.194 122.820 0.022 0.000 1.972 276 A HA -0.098 4.223 4.320 0.001 0.000 0.219 276 A C 2.156 179.906 177.584 0.276 0.000 1.169 276 A CA 1.110 53.236 52.037 0.150 0.000 0.635 276 A CB -0.417 18.658 19.000 0.125 0.000 0.810 276 A HN 0.171 nan 8.150 nan 0.000 0.446 277 L N -0.846 120.552 121.223 0.292 0.000 2.217 277 L HA -0.081 4.260 4.340 0.001 0.000 0.211 277 L C 2.294 179.423 176.870 0.432 0.000 1.107 277 L CA 0.506 55.601 54.840 0.425 0.000 0.783 277 L CB -0.248 42.069 42.059 0.431 0.000 0.919 277 L HN 0.230 nan 8.230 nan 0.000 0.442 278 V N -0.290 119.844 119.914 0.367 0.000 2.488 278 V HA -0.201 3.920 4.120 0.001 0.000 0.246 278 V C 2.277 178.532 176.094 0.269 0.000 1.046 278 V CA 1.056 63.590 62.300 0.391 0.000 1.053 278 V CB -0.136 32.028 31.823 0.568 0.000 0.679 278 V HN 0.318 nan 8.190 nan 0.000 0.458 279 L N 0.376 121.628 121.223 0.048 0.000 2.012 279 L HA -0.194 4.147 4.340 0.001 0.000 0.210 279 L C 2.436 179.255 176.870 -0.085 0.000 1.073 279 L CA 2.039 56.571 54.840 -0.514 0.000 0.748 279 L CB -0.919 40.916 42.059 -0.372 0.000 0.891 279 L HN 0.224 nan 8.230 nan 0.000 0.431 280 Q N -0.462 119.426 119.800 0.148 0.000 2.181 280 Q HA -0.190 4.151 4.340 0.001 0.000 0.205 280 Q C 2.303 178.521 176.000 0.363 0.000 0.980 280 Q CA 1.827 57.797 55.803 0.279 0.000 0.862 280 Q CB -0.753 28.193 28.738 0.348 0.000 0.905 280 Q HN 0.555 nan 8.270 nan 0.000 0.429 281 L N -0.642 120.831 121.223 0.417 0.000 2.046 281 L HA -0.143 4.198 4.340 0.001 0.000 0.208 281 L C 2.032 179.075 176.870 0.289 0.000 1.077 281 L CA 1.753 56.794 54.840 0.336 0.000 0.747 281 L CB -0.639 41.562 42.059 0.237 0.000 0.896 281 L HN 0.307 nan 8.230 nan 0.000 0.432 282 W N 0.100 121.581 121.300 0.302 0.000 2.381 282 W HA -0.106 4.554 4.660 0.001 0.000 0.301 282 W C 2.323 178.987 176.519 0.242 0.000 1.205 282 W CA 2.086 59.697 57.345 0.442 0.000 1.285 282 W CB -0.325 29.395 29.460 0.435 0.000 1.133 282 W HN 0.224 nan 8.180 nan 0.000 0.521 283 A N -1.169 121.772 122.820 0.203 0.000 2.019 283 A HA -0.142 4.179 4.320 0.001 0.000 0.219 283 A C 1.914 179.441 177.584 -0.095 0.000 1.164 283 A CA 2.196 54.254 52.037 0.034 0.000 0.644 283 A CB -0.943 18.166 19.000 0.182 0.000 0.805 283 A HN 0.306 nan 8.150 nan 0.000 0.449 284 T N -2.067 112.449 114.554 -0.063 0.000 3.000 284 T HA 0.079 4.430 4.350 0.001 0.000 0.248 284 T C 1.524 176.151 174.700 -0.122 0.000 1.034 284 T CA 0.624 62.666 62.100 -0.098 0.000 1.060 284 T CB 0.084 68.864 68.868 -0.146 0.000 0.983 284 T HN 0.403 nan 8.240 nan 0.000 0.482 285 Q N -0.310 119.398 119.800 -0.153 0.000 2.214 285 Q HA 0.341 4.682 4.340 0.001 0.000 0.229 285 Q C 1.984 177.907 176.000 -0.130 0.000 0.835 285 Q CA 0.141 55.832 55.803 -0.187 0.000 0.953 285 Q CB 0.271 28.819 28.738 -0.318 0.000 1.131 285 Q HN 0.450 nan 8.270 nan 0.000 0.501 286 G N 1.104 109.778 108.800 -0.210 0.000 2.679 286 G HA2 -0.152 3.808 3.960 0.001 0.000 0.212 286 G HA3 -0.152 3.808 3.960 0.001 0.000 0.212 286 G C 1.129 175.918 174.900 -0.186 0.000 1.137 286 G CA 0.384 45.392 45.100 -0.153 0.000 0.787 286 G HN 0.177 nan 8.290 nan 0.000 0.534 287 N N -0.811 117.750 118.700 -0.231 0.000 2.360 287 N HA 0.163 4.904 4.740 0.001 0.000 0.211 287 N C 2.111 177.499 175.510 -0.205 0.000 1.147 287 N CA -0.130 52.794 53.050 -0.211 0.000 0.866 287 N CB -0.015 38.361 38.487 -0.184 0.000 1.206 287 N HN 0.161 nan 8.380 nan 0.000 0.478 288 M N 0.486 119.971 119.600 -0.193 0.000 2.086 288 M HA -0.048 4.433 4.480 0.001 0.000 0.261 288 M C 2.089 178.253 176.300 -0.227 0.000 1.067 288 M CA 1.975 57.172 55.300 -0.172 0.000 1.116 288 M CB -0.564 31.928 32.600 -0.181 0.000 1.348 288 M HN 0.153 nan 8.290 nan 0.000 0.407 289 G N 0.605 109.184 108.800 -0.368 0.000 2.433 289 G HA2 -0.169 3.792 3.960 0.001 0.000 0.216 289 G HA3 -0.169 3.792 3.960 0.001 0.000 0.216 289 G C -1.104 173.535 174.900 -0.435 0.000 1.186 289 G CA 0.490 45.312 45.100 -0.463 0.000 0.779 289 G HN 0.329 nan 8.290 nan 0.000 0.543 290 P HA -0.078 nan 4.420 nan 0.000 0.216 290 P C 2.175 179.517 177.300 0.070 0.000 1.150 290 P CA 2.036 64.984 63.100 -0.253 0.000 0.843 290 P CB -0.151 31.417 31.700 -0.221 0.000 0.787 291 A N 0.129 122.968 122.820 0.031 0.000 1.877 291 A HA -0.125 4.196 4.320 0.001 0.000 0.216 291 A C 2.365 180.047 177.584 0.163 0.000 1.186 291 A CA 2.259 54.377 52.037 0.134 0.000 0.620 291 A CB -1.651 17.362 19.000 0.023 0.000 0.822 291 A HN 0.195 nan 8.150 nan 0.000 0.443 292 A N -1.102 121.780 122.820 0.103 0.000 1.972 292 A HA -0.047 4.274 4.320 0.001 0.000 0.219 292 A C 2.018 179.698 177.584 0.160 0.000 1.169 292 A CA 1.648 53.789 52.037 0.174 0.000 0.635 292 A CB -0.754 18.376 19.000 0.216 0.000 0.810 292 A HN 0.812 nan 8.150 nan 0.000 0.446 293 F N -0.614 119.306 119.950 -0.050 0.000 2.069 293 F HA -0.214 4.314 4.527 0.001 0.000 0.298 293 F C 1.958 177.593 175.800 -0.275 0.000 1.113 293 F CA 1.874 59.759 58.000 -0.191 0.000 1.214 293 F CB -0.667 38.092 39.000 -0.401 0.000 0.978 293 F HN 0.380 nan 8.300 nan 0.000 0.474 294 W N 0.533 121.580 121.300 -0.422 0.000 2.381 294 W HA -0.119 4.542 4.660 0.001 0.000 0.301 294 W C 2.519 178.602 176.519 -0.726 0.000 1.205 294 W CA 1.191 58.054 57.345 -0.802 0.000 1.285 294 W CB -0.766 28.471 29.460 -0.372 0.000 1.133 294 W HN 0.132 nan 8.180 nan 0.000 0.521 295 L N -0.116 121.115 121.223 0.013 0.000 1.989 295 L HA -0.275 4.066 4.340 0.001 0.000 0.211 295 L C 2.305 179.153 176.870 -0.037 0.000 1.071 295 L CA 1.396 56.308 54.840 0.119 0.000 0.749 295 L CB -0.671 41.508 42.059 0.200 0.000 0.890 295 L HN -0.029 nan 8.230 nan 0.000 0.431 296 L N -0.612 120.563 121.223 -0.080 0.000 2.046 296 L HA -0.212 4.129 4.340 0.001 0.000 0.208 296 L C 2.333 179.076 176.870 -0.212 0.000 1.077 296 L CA 1.587 56.371 54.840 -0.093 0.000 0.747 296 L CB -1.198 40.852 42.059 -0.016 0.000 0.896 296 L HN 0.353 nan 8.230 nan 0.000 0.432 297 L N -1.548 119.417 121.223 -0.430 0.000 2.046 297 L HA -0.176 4.164 4.340 0.001 0.000 0.208 297 L C 2.326 178.999 176.870 -0.329 0.000 1.077 297 L CA 1.692 56.239 54.840 -0.488 0.000 0.747 297 L CB -0.693 40.833 42.059 -0.889 0.000 0.896 297 L HN 0.084 nan 8.230 nan 0.000 0.432 298 F N -0.347 119.383 119.950 -0.366 0.000 2.171 298 F HA -0.180 4.348 4.527 0.001 0.000 0.300 298 F C 2.316 177.810 175.800 -0.511 0.000 1.090 298 F CA 1.240 58.861 58.000 -0.633 0.000 1.293 298 F CB -1.041 37.144 39.000 -1.358 0.000 1.013 298 F HN 0.048 nan 8.300 nan 0.000 0.486 299 L N -1.233 119.907 121.223 -0.138 0.000 2.056 299 L HA -0.207 4.134 4.340 0.001 0.000 0.207 299 L C 2.358 179.206 176.870 -0.036 0.000 1.078 299 L CA 0.551 55.369 54.840 -0.036 0.000 0.749 299 L CB -0.681 41.379 42.059 0.001 0.000 0.901 299 L HN 0.105 nan 8.230 nan 0.000 0.433 300 L N -0.086 121.097 121.223 -0.067 0.000 2.046 300 L HA -0.170 4.170 4.340 0.001 0.000 0.208 300 L C 2.381 179.231 176.870 -0.032 0.000 1.077 300 L CA 1.674 56.480 54.840 -0.058 0.000 0.747 300 L CB -0.779 41.229 42.059 -0.086 0.000 0.896 300 L HN 0.145 nan 8.230 nan 0.000 0.432 301 K N -0.223 120.163 120.400 -0.024 0.000 2.487 301 K HA 0.104 4.425 4.320 0.001 0.000 0.192 301 K C -0.035 176.594 176.600 0.048 0.000 1.027 301 K CA 0.207 56.504 56.287 0.016 0.000 1.054 301 K CB -0.010 32.515 32.500 0.042 0.000 0.824 301 K HN 0.388 nan 8.250 nan 0.000 0.510 302 N N 1.077 119.807 118.700 0.051 0.000 2.716 302 N HA 0.129 4.870 4.740 0.001 0.000 0.253 302 N C -2.440 173.100 175.510 0.050 0.000 1.170 302 N CA -1.147 51.959 53.050 0.092 0.000 0.807 302 N CB 1.909 40.521 38.487 0.208 0.000 1.183 302 N HN -0.202 nan 8.380 nan 0.000 0.524 303 P HA -0.247 nan 4.420 nan 0.000 0.216 303 P C 1.396 178.678 177.300 -0.030 0.000 1.157 303 P CA 1.583 64.683 63.100 -0.000 0.000 0.880 303 P CB 0.332 32.036 31.700 0.007 0.000 0.791 304 E N -0.292 119.894 120.200 -0.024 0.000 2.153 304 E HA -0.169 4.182 4.350 0.001 0.000 0.194 304 E C 1.891 178.313 176.600 -0.297 0.000 0.988 304 E CA 1.305 57.659 56.400 -0.077 0.000 0.811 304 E CB -0.943 28.766 29.700 0.015 0.000 0.746 304 E HN 0.140 nan 8.360 nan 0.000 0.466 305 A N 2.084 124.715 122.820 -0.315 0.000 1.841 305 A HA -0.064 4.257 4.320 0.001 0.000 0.214 305 A C 2.309 179.729 177.584 -0.274 0.000 1.195 305 A CA 1.119 52.824 52.037 -0.554 0.000 0.611 305 A CB -0.823 18.200 19.000 0.039 0.000 0.835 305 A HN 0.357 nan 8.150 nan 0.000 0.443 306 L N -0.550 120.614 121.223 -0.099 0.000 2.043 306 L HA -0.250 4.090 4.340 0.001 0.000 0.212 306 L C 2.897 179.728 176.870 -0.066 0.000 1.075 306 L CA 1.813 56.621 54.840 -0.052 0.000 0.752 306 L CB -0.582 41.459 42.059 -0.030 0.000 0.891 306 L HN 0.464 nan 8.230 nan 0.000 0.432 307 A N -0.470 122.301 122.820 -0.082 0.000 1.902 307 A HA -0.169 4.151 4.320 0.001 0.000 0.217 307 A C 2.444 179.992 177.584 -0.059 0.000 1.181 307 A CA 1.664 53.667 52.037 -0.056 0.000 0.623 307 A CB -0.694 18.280 19.000 -0.043 0.000 0.818 307 A HN 0.550 nan 8.150 nan 0.000 0.443 308 A N -0.523 122.218 122.820 -0.133 0.000 1.902 308 A HA -0.014 4.307 4.320 0.001 0.000 0.217 308 A C 2.245 179.820 177.584 -0.015 0.000 1.181 308 A CA 1.856 53.839 52.037 -0.090 0.000 0.623 308 A CB -0.959 17.907 19.000 -0.225 0.000 0.818 308 A HN 0.388 nan 8.150 nan 0.000 0.443 309 V N 0.082 119.980 119.914 -0.027 0.000 2.261 309 V HA -0.272 3.849 4.120 0.001 0.000 0.246 309 V C 2.640 178.754 176.094 0.033 0.000 1.047 309 V CA 2.219 64.541 62.300 0.037 0.000 1.015 309 V CB -0.843 31.012 31.823 0.053 0.000 0.642 309 V HN 0.515 nan 8.190 nan 0.000 0.446 310 R N 0.118 120.623 120.500 0.009 0.000 2.091 310 R HA -0.144 4.197 4.340 0.001 0.000 0.238 310 R C 2.453 178.771 176.300 0.029 0.000 1.136 310 R CA 1.576 57.681 56.100 0.008 0.000 0.959 310 R CB -0.892 29.406 30.300 -0.003 0.000 0.856 310 R HN 0.612 nan 8.270 nan 0.000 0.437 311 G N 1.037 109.858 108.800 0.035 0.000 2.418 311 G HA2 -0.314 3.647 3.960 0.001 0.000 0.217 311 G HA3 -0.314 3.647 3.960 0.001 0.000 0.217 311 G C 1.283 176.222 174.900 0.065 0.000 1.158 311 G CA 0.791 45.925 45.100 0.056 0.000 0.771 311 G HN 0.465 nan 8.290 nan 0.000 0.545 312 E N 0.140 120.377 120.200 0.062 0.000 2.072 312 E HA -0.026 4.324 4.350 0.001 0.000 0.190 312 E C 2.438 179.072 176.600 0.056 0.000 0.982 312 E CA 0.388 56.827 56.400 0.065 0.000 0.803 312 E CB -0.275 29.472 29.700 0.078 0.000 0.755 312 E HN 0.423 nan 8.360 nan 0.000 0.453 313 L N 0.515 121.777 121.223 0.064 0.000 2.083 313 L HA -0.169 4.172 4.340 0.001 0.000 0.209 313 L C 2.509 179.380 176.870 0.002 0.000 1.083 313 L CA 1.502 56.395 54.840 0.089 0.000 0.752 313 L CB -0.256 41.871 42.059 0.113 0.000 0.899 313 L HN 0.216 nan 8.230 nan 0.000 0.433 314 E N -0.609 119.572 120.200 -0.031 0.000 2.076 314 E HA -0.128 4.223 4.350 0.001 0.000 0.190 314 E C 2.283 178.791 176.600 -0.155 0.000 0.979 314 E CA 0.957 57.279 56.400 -0.130 0.000 0.807 314 E CB 0.150 29.904 29.700 0.090 0.000 0.761 314 E HN 0.242 nan 8.360 nan 0.000 0.454 315 S N 0.469 116.189 115.700 0.034 0.000 2.392 315 S HA -0.198 4.272 4.470 0.001 0.000 0.232 315 S C 1.857 176.458 174.600 0.001 0.000 1.041 315 S CA 1.017 59.266 58.200 0.082 0.000 1.026 315 S CB -0.204 63.047 63.200 0.085 0.000 0.845 315 S HN 0.267 nan 8.310 nan 0.000 0.465 316 I N 0.634 121.165 120.570 -0.065 0.000 2.500 316 I HA -0.071 4.100 4.170 0.001 0.000 0.252 316 I C 2.191 178.206 176.117 -0.171 0.000 1.142 316 I CA 0.445 61.699 61.300 -0.078 0.000 1.451 316 I CB -0.246 37.721 38.000 -0.055 0.000 1.093 316 I HN 0.256 nan 8.210 nan 0.000 0.430 317 L N 0.612 121.612 121.223 -0.373 0.000 2.013 317 L HA -0.145 4.195 4.340 0.001 0.000 0.212 317 L C 0.904 177.508 176.870 -0.444 0.000 1.073 317 L CA 2.125 56.622 54.840 -0.571 0.000 0.753 317 L CB -0.669 40.712 42.059 -1.130 0.000 0.890 317 L HN 0.248 nan 8.230 nan 0.000 0.432 332 Q N 0.894 120.574 119.800 -0.200 0.000 2.250 332 Q HA -0.261 4.079 4.340 0.001 0.000 0.215 332 Q C 1.277 177.196 176.000 -0.135 0.000 1.002 332 Q CA 2.006 57.720 55.803 -0.147 0.000 0.910 332 Q CB -0.053 28.627 28.738 -0.096 0.000 0.939 332 Q HN 0.550 nan 8.270 nan 0.000 0.416 333 K N -0.186 120.133 120.400 -0.135 0.000 2.209 333 K HA -0.092 4.228 4.320 0.001 0.000 0.204 333 K C 1.956 178.484 176.600 -0.119 0.000 1.048 333 K CA 1.078 57.302 56.287 -0.104 0.000 0.940 333 K CB 0.013 32.461 32.500 -0.086 0.000 0.729 333 K HN 0.054 nan 8.250 nan 0.000 0.451 334 V N 1.794 121.586 119.914 -0.203 0.000 2.594 334 V HA -0.213 3.908 4.120 0.001 0.000 0.253 334 V C 2.014 178.031 176.094 -0.128 0.000 1.069 334 V CA 1.530 63.698 62.300 -0.220 0.000 1.082 334 V CB -0.408 31.125 31.823 -0.483 0.000 0.680 334 V HN 0.272 nan 8.190 nan 0.000 0.469 335 L N 0.568 121.717 121.223 -0.123 0.000 2.102 335 L HA 0.003 4.344 4.340 0.001 0.000 0.202 335 L C 1.520 178.363 176.870 -0.045 0.000 1.076 335 L CA 1.515 56.310 54.840 -0.074 0.000 0.761 335 L CB -0.411 41.602 42.059 -0.077 0.000 0.921 335 L HN 0.531 nan 8.230 nan 0.000 0.444 336 D N -3.176 117.196 120.400 -0.046 0.000 2.535 336 D HA 0.060 4.701 4.640 0.001 0.000 0.229 336 D C 0.311 176.603 176.300 -0.014 0.000 1.238 336 D CA 0.004 53.989 54.000 -0.026 0.000 0.824 336 D CB 0.573 41.357 40.800 -0.027 0.000 1.045 336 D HN -0.124 nan 8.370 nan 0.000 0.500 337 S N -0.112 115.580 115.700 -0.015 0.000 2.694 337 S HA 0.203 4.673 4.470 0.001 0.000 0.232 337 S C -0.139 174.470 174.600 0.015 0.000 1.017 337 S CA -0.613 57.587 58.200 0.001 0.000 1.139 337 S CB 0.489 63.685 63.200 -0.007 0.000 1.247 337 S HN 0.368 nan 8.310 nan 0.000 0.452 338 T N -0.428 114.142 114.554 0.027 0.000 3.466 338 T HA 0.294 4.645 4.350 0.001 0.000 0.297 338 T C -2.089 172.656 174.700 0.075 0.000 1.640 338 T CA -1.471 60.660 62.100 0.052 0.000 1.631 338 T CB 0.888 69.789 68.868 0.055 0.000 0.928 338 T HN -0.030 nan 8.240 nan 0.000 0.688 339 P HA -0.066 nan 4.420 nan 0.000 0.218 339 P C 1.623 178.999 177.300 0.126 0.000 1.149 339 P CA 0.459 63.614 63.100 0.093 0.000 0.817 339 P CB 0.118 31.867 31.700 0.082 0.000 0.785 340 V N 0.235 120.232 119.914 0.139 0.000 2.307 340 V HA -0.196 3.925 4.120 0.001 0.000 0.245 340 V C 2.644 178.863 176.094 0.209 0.000 1.045 340 V CA 1.463 63.879 62.300 0.193 0.000 1.024 340 V CB -1.308 30.637 31.823 0.204 0.000 0.651 340 V HN 0.030 nan 8.190 nan 0.000 0.449 341 L N 0.354 121.678 121.223 0.169 0.000 2.083 341 L HA -0.147 4.194 4.340 0.001 0.000 0.209 341 L C 2.024 178.996 176.870 0.171 0.000 1.083 341 L CA 1.932 56.876 54.840 0.172 0.000 0.752 341 L CB -0.950 41.193 42.059 0.140 0.000 0.899 341 L HN 0.292 nan 8.230 nan 0.000 0.433 342 D N -1.081 119.404 120.400 0.143 0.000 2.104 342 D HA -0.213 4.428 4.640 0.001 0.000 0.194 342 D C 2.379 178.768 176.300 0.148 0.000 0.994 342 D CA 1.647 55.724 54.000 0.128 0.000 0.830 342 D CB -0.261 40.600 40.800 0.102 0.000 0.959 342 D HN 0.422 nan 8.370 nan 0.000 0.452 343 S N -0.262 115.551 115.700 0.187 0.000 2.382 343 S HA -0.113 4.357 4.470 0.001 0.000 0.228 343 S C 2.170 176.926 174.600 0.260 0.000 1.027 343 S CA 0.894 59.244 58.200 0.250 0.000 0.991 343 S CB -0.304 63.042 63.200 0.243 0.000 0.823 343 S HN 0.048 nan 8.310 nan 0.000 0.469 344 V N 1.856 121.935 119.914 0.276 0.000 2.332 344 V HA -0.147 3.974 4.120 0.001 0.000 0.248 344 V C 2.467 178.773 176.094 0.353 0.000 1.055 344 V CA 1.965 64.483 62.300 0.365 0.000 1.038 344 V CB -0.714 31.349 31.823 0.399 0.000 0.651 344 V HN 0.527 nan 8.190 nan 0.000 0.450 345 L N -0.004 121.370 121.223 0.252 0.000 2.027 345 L HA -0.084 4.256 4.340 0.001 0.000 0.206 345 L C 2.527 179.481 176.870 0.140 0.000 1.074 345 L CA 2.164 57.131 54.840 0.212 0.000 0.745 345 L CB -0.789 41.379 42.059 0.182 0.000 0.898 345 L HN 0.287 nan 8.230 nan 0.000 0.433 346 S N -0.508 115.218 115.700 0.043 0.000 2.400 346 S HA -0.226 4.245 4.470 0.001 0.000 0.232 346 S C 1.839 176.378 174.600 -0.101 0.000 1.025 346 S CA 1.418 59.496 58.200 -0.204 0.000 0.993 346 S CB -0.315 62.489 63.200 -0.660 0.000 0.808 346 S HN 0.572 nan 8.310 nan 0.000 0.478 347 E N 1.600 121.904 120.200 0.175 0.000 2.107 347 E HA -0.031 4.320 4.350 0.001 0.000 0.191 347 E C 1.990 178.724 176.600 0.224 0.000 0.982 347 E CA 1.292 57.829 56.400 0.228 0.000 0.809 347 E CB -0.281 29.425 29.700 0.011 0.000 0.756 347 E HN 0.373 nan 8.360 nan 0.000 0.459 348 S N 0.342 116.273 115.700 0.386 0.000 2.368 348 S HA -0.080 4.391 4.470 0.001 0.000 0.224 348 S C 1.929 176.682 174.600 0.255 0.000 1.029 348 S CA 1.055 59.550 58.200 0.492 0.000 0.988 348 S CB -0.324 63.209 63.200 0.555 0.000 0.838 348 S HN 0.257 nan 8.310 nan 0.000 0.462 349 L N 1.231 122.516 121.223 0.104 0.000 2.083 349 L HA -0.110 4.231 4.340 0.001 0.000 0.209 349 L C 2.797 179.628 176.870 -0.064 0.000 1.083 349 L CA 1.271 56.083 54.840 -0.046 0.000 0.752 349 L CB -0.468 41.480 42.059 -0.186 0.000 0.899 349 L HN 0.279 nan 8.230 nan 0.000 0.433 350 R N 0.719 121.182 120.500 -0.060 0.000 2.081 350 R HA -0.171 4.170 4.340 0.001 0.000 0.235 350 R C 2.265 178.491 176.300 -0.125 0.000 1.131 350 R CA 1.463 57.489 56.100 -0.123 0.000 0.960 350 R CB -0.197 30.003 30.300 -0.166 0.000 0.856 350 R HN 0.325 nan 8.270 nan 0.000 0.436 351 L N -0.195 121.000 121.223 -0.046 0.000 2.217 351 L HA -0.054 4.287 4.340 0.001 0.000 0.211 351 L C 2.029 179.009 176.870 0.184 0.000 1.107 351 L CA 1.618 56.467 54.840 0.015 0.000 0.783 351 L CB 0.007 42.100 42.059 0.057 0.000 0.919 351 L HN 0.428 nan 8.230 nan 0.000 0.442 352 T N -4.767 109.833 114.554 0.076 0.000 3.004 352 T HA 0.371 4.722 4.350 0.001 0.000 0.266 352 T C 0.585 175.199 174.700 -0.144 0.000 0.986 352 T CA 0.120 62.143 62.100 -0.128 0.000 0.902 352 T CB 0.310 68.882 68.868 -0.494 0.000 1.118 352 T HN 0.070 nan 8.240 nan 0.000 0.522 353 A N 1.102 123.898 122.820 -0.039 0.000 2.276 353 A HA 0.824 5.145 4.320 0.001 0.000 0.300 353 A C 0.550 178.140 177.584 0.011 0.000 1.235 353 A CA -0.364 51.622 52.037 -0.084 0.000 0.867 353 A CB 0.082 18.975 19.000 -0.179 0.000 1.137 353 A HN 0.827 nan 8.150 nan 0.000 0.527 354 A N 4.869 127.642 122.820 -0.079 0.000 3.129 354 A HA 0.593 4.914 4.320 0.001 0.000 0.282 354 A C -2.709 174.916 177.584 0.070 0.000 0.948 354 A CA -1.136 50.873 52.037 -0.047 0.000 1.027 354 A CB 0.212 18.991 19.000 -0.368 0.000 1.123 354 A HN 0.589 nan 8.150 nan 0.000 0.485 355 P HA 0.398 nan 4.420 nan 0.000 0.277 355 P C -0.736 176.705 177.300 0.234 0.000 1.240 355 P CA -0.145 62.979 63.100 0.041 0.000 0.798 355 P CB 0.689 32.427 31.700 0.064 0.000 0.979 356 F N 1.090 121.118 119.950 0.130 0.000 2.412 356 F HA 0.339 4.867 4.527 0.001 0.000 0.348 356 F C 1.043 176.892 175.800 0.082 0.000 1.102 356 F CA -0.912 57.144 58.000 0.094 0.000 1.196 356 F CB -0.049 38.954 39.000 0.006 0.000 1.144 356 F HN 0.069 nan 8.300 nan 0.000 0.541 357 I N 2.841 123.549 120.570 0.230 0.000 2.312 357 I HA 0.310 4.481 4.170 0.001 0.000 0.290 357 I C -0.132 176.011 176.117 0.044 0.000 1.008 357 I CA -0.029 61.324 61.300 0.088 0.000 1.226 357 I CB 1.196 39.167 38.000 -0.049 0.000 1.371 357 I HN 0.473 nan 8.210 nan 0.000 0.468 358 T N 6.196 120.797 114.554 0.079 0.000 2.893 358 T HA 0.586 4.936 4.350 0.001 0.000 0.293 358 T C -0.520 174.192 174.700 0.019 0.000 1.027 358 T CA -0.813 61.284 62.100 -0.004 0.000 0.988 358 T CB 1.644 70.489 68.868 -0.039 0.000 1.043 358 T HN 0.362 nan 8.240 nan 0.000 0.461 359 R N 2.024 122.492 120.500 -0.053 0.000 2.725 359 R HA 0.446 4.787 4.340 0.001 0.000 0.277 359 R C -0.943 175.309 176.300 -0.080 0.000 0.987 359 R CA -0.900 55.199 56.100 -0.001 0.000 0.901 359 R CB 1.771 32.091 30.300 0.033 0.000 1.207 359 R HN 0.540 nan 8.270 nan 0.000 0.463 360 E N 1.667 121.838 120.200 -0.048 0.000 2.227 360 E HA 0.205 4.556 4.350 0.001 0.000 0.282 360 E C -0.302 176.276 176.600 -0.037 0.000 1.015 360 E CA -0.670 55.685 56.400 -0.076 0.000 0.823 360 E CB 1.943 31.607 29.700 -0.061 0.000 1.081 360 E HN 0.186 nan 8.360 nan 0.000 0.396 361 V N 4.354 124.241 119.914 -0.045 0.000 2.427 361 V HA -0.019 4.101 4.120 0.001 0.000 0.268 361 V C 1.502 177.586 176.094 -0.016 0.000 1.046 361 V CA -0.042 62.246 62.300 -0.021 0.000 0.970 361 V CB 0.914 32.724 31.823 -0.023 0.000 1.001 361 V HN 0.535 nan 8.190 nan 0.000 0.476 362 V N 5.321 125.233 119.914 -0.004 0.000 2.488 362 V HA 0.032 4.152 4.120 0.001 0.000 0.246 362 V C 0.662 176.753 176.094 -0.004 0.000 1.046 362 V CA 1.396 63.692 62.300 -0.006 0.000 1.053 362 V CB 0.569 32.391 31.823 -0.000 0.000 0.679 362 V HN 0.603 nan 8.190 nan 0.000 0.458 363 V N -0.713 119.202 119.914 0.002 0.000 3.087 363 V HA 0.444 4.565 4.120 0.001 0.000 0.306 363 V C -1.541 174.555 176.094 0.005 0.000 1.187 363 V CA -0.936 61.365 62.300 0.003 0.000 0.999 363 V CB 2.210 34.037 31.823 0.007 0.000 1.049 363 V HN 0.285 nan 8.190 nan 0.000 0.431 364 D N 4.327 124.729 120.400 0.003 0.000 2.581 364 D HA 0.380 5.020 4.640 0.001 0.000 0.238 364 D C -0.360 175.946 176.300 0.011 0.000 1.145 364 D CA 1.241 55.244 54.000 0.004 0.000 0.866 364 D CB 0.168 40.969 40.800 0.001 0.000 1.151 364 D HN 0.697 nan 8.370 nan 0.000 0.500 365 L N -0.450 120.783 121.223 0.017 0.000 2.671 365 L HA 0.821 5.162 4.340 0.001 0.000 0.259 365 L C -1.163 175.728 176.870 0.034 0.000 1.021 365 L CA -1.420 53.435 54.840 0.026 0.000 0.871 365 L CB 1.322 43.400 42.059 0.031 0.000 1.472 365 L HN 0.169 nan 8.230 nan 0.000 0.410 366 A N 2.189 125.031 122.820 0.036 0.000 2.274 366 A HA 0.770 5.090 4.320 0.001 0.000 0.309 366 A C -0.375 177.245 177.584 0.061 0.000 1.226 366 A CA -0.349 51.714 52.037 0.043 0.000 0.853 366 A CB 0.756 19.767 19.000 0.019 0.000 1.146 366 A HN 0.892 nan 8.150 nan 0.000 0.518 367 M N 5.783 125.439 119.600 0.092 0.000 2.066 367 M HA 0.349 4.829 4.480 0.001 0.000 0.340 367 M C -2.520 173.857 176.300 0.128 0.000 1.053 367 M CA -2.260 53.107 55.300 0.112 0.000 0.983 367 M CB 1.749 34.424 32.600 0.125 0.000 1.520 367 M HN 0.411 nan 8.290 nan 0.000 0.428 368 P HA 0.204 nan 4.420 nan 0.000 0.275 368 P C -1.139 176.237 177.300 0.127 0.000 1.228 368 P CA -0.272 62.882 63.100 0.090 0.000 0.786 368 P CB 0.804 32.547 31.700 0.072 0.000 0.927 369 M N 1.659 121.334 119.600 0.124 0.000 2.537 369 M HA 0.336 4.817 4.480 0.001 0.000 0.324 369 M C 1.476 177.831 176.300 0.093 0.000 1.187 369 M CA -0.921 54.464 55.300 0.142 0.000 0.993 369 M CB 1.240 33.960 32.600 0.201 0.000 1.666 369 M HN 0.418 nan 8.290 nan 0.000 0.461 370 A N 1.499 124.375 122.820 0.092 0.000 1.972 370 A HA -0.181 4.140 4.320 0.001 0.000 0.219 370 A C 1.247 178.841 177.584 0.017 0.000 1.169 370 A CA 2.224 54.296 52.037 0.058 0.000 0.635 370 A CB -0.954 18.087 19.000 0.069 0.000 0.810 370 A HN 0.921 nan 8.150 nan 0.000 0.446 371 D N -3.043 117.370 120.400 0.022 0.000 2.363 371 D HA 0.316 4.957 4.640 0.001 0.000 0.226 371 D C 1.125 177.429 176.300 0.005 0.000 1.020 371 D CA 1.115 55.117 54.000 0.003 0.000 0.892 371 D CB -0.096 40.715 40.800 0.019 0.000 0.900 371 D HN 0.670 nan 8.370 nan 0.000 0.531 372 G N -0.363 108.443 108.800 0.011 0.000 2.253 372 G HA2 -0.274 3.686 3.960 0.001 0.000 0.209 372 G HA3 -0.274 3.686 3.960 0.001 0.000 0.209 372 G C 0.373 175.255 174.900 -0.029 0.000 0.997 372 G CA -0.324 44.773 45.100 -0.005 0.000 0.640 372 G HN 0.384 nan 8.290 nan 0.000 0.496 373 R N 1.119 121.598 120.500 -0.035 0.000 2.734 373 R HA 0.560 4.901 4.340 0.001 0.000 0.266 373 R C 0.119 176.329 176.300 -0.150 0.000 1.044 373 R CA 0.486 56.502 56.100 -0.140 0.000 1.128 373 R CB 0.460 30.670 30.300 -0.151 0.000 1.010 373 R HN 0.448 nan 8.270 nan 0.000 0.461 374 E N 1.043 121.068 120.200 -0.290 0.000 2.266 374 E HA 0.356 4.706 4.350 0.001 0.000 0.268 374 E C -1.266 175.078 176.600 -0.426 0.000 0.879 374 E CA -0.595 55.688 56.400 -0.196 0.000 0.762 374 E CB 1.603 31.244 29.700 -0.098 0.000 1.199 374 E HN 0.233 nan 8.360 nan 0.000 0.422 375 F N 1.332 121.289 119.950 0.012 0.000 2.520 375 F HA 0.337 4.865 4.527 0.001 0.000 0.322 375 F C 0.138 175.936 175.800 -0.002 0.000 1.103 375 F CA -1.073 56.929 58.000 0.004 0.000 0.926 375 F CB 1.437 40.437 39.000 0.000 0.000 1.154 375 F HN 0.215 nan 8.300 nan 0.000 0.453 376 N N 4.267 123.069 118.700 0.171 0.000 2.458 376 N HA 0.425 5.165 4.740 0.001 0.000 0.270 376 N C -0.931 174.624 175.510 0.075 0.000 1.102 376 N CA -0.133 52.970 53.050 0.089 0.000 0.967 376 N CB 1.029 39.545 38.487 0.048 0.000 1.078 376 N HN 0.473 nan 8.380 nan 0.000 0.471 377 L N 1.933 123.184 121.223 0.046 0.000 2.334 377 L HA 0.552 4.893 4.340 0.001 0.000 0.276 377 L C 0.647 177.516 176.870 -0.001 0.000 1.014 377 L CA -0.956 53.892 54.840 0.014 0.000 0.815 377 L CB 1.756 43.821 42.059 0.010 0.000 1.268 377 L HN 0.223 nan 8.230 nan 0.000 0.428 378 R N 1.085 121.575 120.500 -0.018 0.000 2.486 378 R HA 0.409 4.750 4.340 0.001 0.000 0.286 378 R C -0.214 176.076 176.300 -0.016 0.000 0.999 378 R CA -1.009 55.079 56.100 -0.019 0.000 0.993 378 R CB 1.372 31.651 30.300 -0.035 0.000 1.084 378 R HN 0.519 nan 8.270 nan 0.000 0.487 379 R N 0.696 121.190 120.500 -0.011 0.000 2.481 379 R HA -0.126 4.215 4.340 0.001 0.000 0.291 379 R C 0.624 176.916 176.300 -0.014 0.000 0.934 379 R CA 1.834 57.927 56.100 -0.011 0.000 1.116 379 R CB -0.153 30.142 30.300 -0.008 0.000 0.895 379 R HN 0.963 nan 8.270 nan 0.000 0.410 380 G N 2.912 111.698 108.800 -0.023 0.000 2.213 380 G HA2 -0.236 3.725 3.960 0.001 0.000 0.236 380 G HA3 -0.236 3.725 3.960 0.001 0.000 0.236 380 G C -0.345 174.531 174.900 -0.040 0.000 0.991 380 G CA 0.154 45.236 45.100 -0.030 0.000 0.629 380 G HN 0.678 nan 8.290 nan 0.000 0.517 381 D N 0.369 120.750 120.400 -0.032 0.000 2.382 381 D HA 0.456 5.097 4.640 0.001 0.000 0.240 381 D C 0.831 177.071 176.300 -0.099 0.000 1.146 381 D CA -0.001 53.975 54.000 -0.042 0.000 0.897 381 D CB 0.726 41.505 40.800 -0.035 0.000 1.197 381 D HN 0.507 nan 8.370 nan 0.000 0.432 382 R N 1.304 121.716 120.500 -0.146 0.000 2.368 382 R HA 0.464 4.805 4.340 0.001 0.000 0.302 382 R C -1.173 175.012 176.300 -0.192 0.000 1.002 382 R CA -0.743 55.228 56.100 -0.215 0.000 0.929 382 R CB 0.580 30.688 30.300 -0.320 0.000 1.073 382 R HN 0.262 nan 8.270 nan 0.000 0.464 383 L N 5.520 126.636 121.223 -0.178 0.000 2.313 383 L HA 0.495 4.836 4.340 0.001 0.000 0.283 383 L C -1.704 175.057 176.870 -0.182 0.000 1.013 383 L CA -0.720 54.025 54.840 -0.159 0.000 0.816 383 L CB 1.596 43.597 42.059 -0.097 0.000 1.236 383 L HN 0.662 nan 8.230 nan 0.000 0.419 384 L N 5.828 126.926 121.223 -0.208 0.000 2.385 384 L HA 0.663 5.004 4.340 0.001 0.000 0.273 384 L C -1.758 175.017 176.870 -0.158 0.000 0.990 384 L CA -0.299 54.413 54.840 -0.214 0.000 0.821 384 L CB 1.719 43.579 42.059 -0.332 0.000 1.279 384 L HN 0.534 nan 8.230 nan 0.000 0.412 385 L N 4.677 125.831 121.223 -0.115 0.000 2.334 385 L HA 0.482 4.823 4.340 0.001 0.000 0.276 385 L C -1.102 175.833 176.870 0.108 0.000 1.014 385 L CA -0.511 54.256 54.840 -0.121 0.000 0.815 385 L CB 1.794 43.581 42.059 -0.453 0.000 1.268 385 L HN 0.596 nan 8.230 nan 0.000 0.428 386 F N 4.703 124.655 119.950 0.004 0.000 2.449 386 F HA 0.434 4.962 4.527 0.001 0.000 0.329 386 F C -1.896 174.021 175.800 0.196 0.000 1.245 386 F CA -2.778 55.308 58.000 0.144 0.000 1.193 386 F CB 0.582 39.687 39.000 0.174 0.000 1.425 386 F HN 0.216 nan 8.300 nan 0.000 0.544 387 P HA -0.266 nan 4.420 nan 0.000 0.217 387 P C 1.965 179.235 177.300 -0.050 0.000 1.148 387 P CA 1.462 64.623 63.100 0.102 0.000 0.834 387 P CB -0.088 31.649 31.700 0.062 0.000 0.783 388 F N -0.123 119.553 119.950 -0.458 0.000 2.063 388 F HA -0.272 4.256 4.527 0.001 0.000 0.298 388 F C 1.894 177.443 175.800 -0.418 0.000 1.109 388 F CA 1.525 59.195 58.000 -0.550 0.000 1.212 388 F CB -0.854 37.546 39.000 -1.000 0.000 0.973 388 F HN -0.207 nan 8.300 nan 0.000 0.480 389 L N -0.517 120.462 121.223 -0.406 0.000 2.005 389 L HA -0.020 4.320 4.340 0.001 0.000 0.207 389 L C 1.007 177.817 176.870 -0.101 0.000 1.072 389 L CA 1.827 56.556 54.840 -0.185 0.000 0.744 389 L CB -0.721 41.371 42.059 0.056 0.000 0.895 389 L HN 0.214 nan 8.230 nan 0.000 0.433 390 S N -1.389 114.313 115.700 0.002 0.000 2.614 390 S HA 0.436 4.906 4.470 0.001 0.000 0.275 390 S C -2.264 172.416 174.600 0.134 0.000 1.161 390 S CA -0.998 57.222 58.200 0.034 0.000 0.969 390 S CB 1.732 64.945 63.200 0.022 0.000 1.059 390 S HN -0.033 nan 8.310 nan 0.000 0.482 391 P HA 0.034 nan 4.420 nan 0.000 0.235 391 P C 0.861 178.251 177.300 0.150 0.000 1.177 391 P CA 0.471 63.613 63.100 0.071 0.000 0.785 391 P CB 0.260 32.010 31.700 0.083 0.000 0.885 392 Q N 0.354 120.176 119.800 0.037 0.000 2.084 392 Q HA -0.064 4.277 4.340 0.001 0.000 0.202 392 Q C 1.569 177.440 176.000 -0.216 0.000 0.978 392 Q CA 1.365 57.113 55.803 -0.091 0.000 0.844 392 Q CB -0.212 28.404 28.738 -0.203 0.000 0.898 392 Q HN 0.241 nan 8.270 nan 0.000 0.426 393 R N 0.700 121.042 120.500 -0.263 0.000 2.633 393 R HA 0.120 4.460 4.340 0.001 0.000 0.348 393 R C -0.733 175.513 176.300 -0.091 0.000 1.100 393 R CA -0.198 55.755 56.100 -0.246 0.000 1.068 393 R CB 0.567 30.605 30.300 -0.437 0.000 1.351 393 R HN 0.069 nan 8.270 nan 0.000 0.575 394 D N 1.748 122.155 120.400 0.011 0.000 2.325 394 D HA 0.055 4.696 4.640 0.001 0.000 0.251 394 D C -1.523 174.800 176.300 0.040 0.000 1.196 394 D CA -2.008 52.001 54.000 0.015 0.000 0.866 394 D CB 1.618 42.420 40.800 0.003 0.000 1.101 394 D HN 0.035 nan 8.370 nan 0.000 0.476 395 P HA -0.007 nan 4.420 nan 0.000 0.236 395 P C 0.706 178.010 177.300 0.006 0.000 1.177 395 P CA 0.567 63.675 63.100 0.015 0.000 0.773 395 P CB 0.533 32.232 31.700 -0.001 0.000 0.878 396 E N -0.390 119.808 120.200 -0.003 0.000 2.216 396 E HA -0.015 4.336 4.350 0.001 0.000 0.192 396 E C 1.927 178.510 176.600 -0.027 0.000 0.988 396 E CA 0.665 57.060 56.400 -0.008 0.000 0.834 396 E CB -0.186 29.513 29.700 -0.002 0.000 0.772 396 E HN 0.318 nan 8.360 nan 0.000 0.479 397 I N -0.573 119.958 120.570 -0.066 0.000 2.364 397 I HA -0.091 4.080 4.170 0.001 0.000 0.241 397 I C 0.337 176.276 176.117 -0.297 0.000 1.082 397 I CA 0.537 61.715 61.300 -0.204 0.000 1.401 397 I CB 0.167 37.969 38.000 -0.330 0.000 1.126 397 I HN -0.061 nan 8.210 nan 0.000 0.429 398 Y N 0.901 121.181 120.300 -0.033 0.000 2.341 398 Y HA 0.273 4.823 4.550 0.001 0.000 0.337 398 Y C 0.350 176.212 175.900 -0.062 0.000 1.014 398 Y CA -0.855 57.205 58.100 -0.067 0.000 1.111 398 Y CB 1.198 39.568 38.460 -0.151 0.000 1.194 398 Y HN -0.154 nan 8.280 nan 0.000 0.462 399 T N 4.526 119.130 114.554 0.083 0.000 2.752 399 T HA 0.066 4.417 4.350 0.001 0.000 0.295 399 T C -0.618 174.084 174.700 0.003 0.000 0.923 399 T CA -0.352 61.761 62.100 0.022 0.000 1.112 399 T CB -0.250 68.616 68.868 -0.005 0.000 0.884 399 T HN 0.654 nan 8.240 nan 0.000 0.525 400 D N 3.275 123.670 120.400 -0.007 0.000 2.828 400 D HA -0.111 4.530 4.640 0.001 0.000 0.241 400 D C -1.674 174.598 176.300 -0.045 0.000 1.142 400 D CA -0.061 53.925 54.000 -0.025 0.000 0.755 400 D CB -0.557 40.225 40.800 -0.031 0.000 1.014 400 D HN 0.413 nan 8.370 nan 0.000 0.420 401 P HA -0.191 nan 4.420 nan 0.000 0.223 401 P C 1.385 178.605 177.300 -0.134 0.000 1.144 401 P CA 1.148 64.193 63.100 -0.092 0.000 0.783 401 P CB 0.277 31.939 31.700 -0.064 0.000 0.771 402 E N 0.213 120.359 120.200 -0.091 0.000 2.427 402 E HA -0.006 4.345 4.350 0.001 0.000 0.196 402 E C 0.230 176.785 176.600 -0.074 0.000 1.028 402 E CA 0.315 56.668 56.400 -0.078 0.000 0.864 402 E CB -0.419 29.254 29.700 -0.044 0.000 0.813 402 E HN 0.053 nan 8.360 nan 0.000 0.514 403 V N 2.336 122.200 119.914 -0.084 0.000 2.509 403 V HA 0.162 4.282 4.120 0.001 0.000 0.284 403 V C -0.193 175.828 176.094 -0.121 0.000 1.047 403 V CA -0.711 61.548 62.300 -0.068 0.000 0.952 403 V CB 0.651 32.441 31.823 -0.054 0.000 0.988 403 V HN 0.182 nan 8.190 nan 0.000 0.469 404 F N 5.857 125.644 119.950 -0.271 0.000 2.466 404 F HA 0.333 4.861 4.527 0.001 0.000 0.363 404 F C 0.531 176.233 175.800 -0.163 0.000 1.109 404 F CA -0.081 57.701 58.000 -0.363 0.000 1.161 404 F CB 0.031 38.635 39.000 -0.660 0.000 1.117 404 F HN 0.390 nan 8.300 nan 0.000 0.539 405 K N 7.562 127.545 120.400 -0.695 0.000 2.449 405 K HA 0.073 4.394 4.320 0.001 0.000 0.257 405 K C 0.221 176.346 176.600 -0.793 0.000 0.989 405 K CA -0.720 55.244 56.287 -0.538 0.000 0.916 405 K CB 0.869 33.154 32.500 -0.357 0.000 1.136 405 K HN 0.778 nan 8.250 nan 0.000 0.439 406 Y N 2.202 122.078 120.300 -0.706 0.000 2.315 406 Y HA -0.200 4.351 4.550 0.001 0.000 0.288 406 Y C 1.074 176.856 175.900 -0.198 0.000 1.154 406 Y CA 1.319 59.109 58.100 -0.516 0.000 1.229 406 Y CB -0.288 38.160 38.460 -0.020 0.000 0.980 406 Y HN 0.475 nan 8.280 nan 0.000 0.540 407 N N 0.971 119.076 118.700 -0.991 0.000 2.251 407 N HA 0.030 4.771 4.740 0.001 0.000 0.217 407 N C 1.287 176.577 175.510 -0.367 0.000 1.124 407 N CA -0.038 52.599 53.050 -0.689 0.000 0.843 407 N CB -0.481 37.451 38.487 -0.925 0.000 1.024 407 N HN 0.479 nan 8.380 nan 0.000 0.501 408 R N -0.125 120.157 120.500 -0.365 0.000 2.152 408 R HA 0.039 4.380 4.340 0.001 0.000 0.232 408 R C -0.043 175.994 176.300 -0.438 0.000 1.117 408 R CA 1.095 56.947 56.100 -0.413 0.000 0.981 408 R CB -0.103 29.856 30.300 -0.568 0.000 0.870 408 R HN 0.181 nan 8.270 nan 0.000 0.451 409 F N 0.224 120.210 119.950 0.061 0.000 2.684 409 F HA 0.304 4.832 4.527 0.001 0.000 0.298 409 F C -0.305 175.541 175.800 0.077 0.000 1.120 409 F CA -0.320 57.782 58.000 0.169 0.000 1.332 409 F CB 0.580 39.691 39.000 0.185 0.000 0.986 409 F HN -0.163 nan 8.300 nan 0.000 0.524 410 L N 0.625 121.896 121.223 0.079 0.000 2.329 410 L HA 0.415 4.756 4.340 0.001 0.000 0.279 410 L C -0.125 176.729 176.870 -0.026 0.000 1.014 410 L CA -0.936 53.925 54.840 0.036 0.000 0.814 410 L CB 1.179 43.239 42.059 0.001 0.000 1.257 410 L HN 0.003 nan 8.230 nan 0.000 0.424 411 N N 3.039 121.730 118.700 -0.015 0.000 2.444 411 N HA 0.137 4.877 4.740 0.001 0.000 0.255 411 N C -1.710 173.780 175.510 -0.035 0.000 1.255 411 N CA -1.271 51.753 53.050 -0.043 0.000 0.933 411 N CB 0.780 39.246 38.487 -0.034 0.000 1.143 411 N HN 0.321 nan 8.380 nan 0.000 0.453 412 P HA -0.141 nan 4.420 nan 0.000 0.218 412 P C 0.490 177.784 177.300 -0.010 0.000 1.146 412 P CA 1.224 64.306 63.100 -0.031 0.000 0.813 412 P CB 0.135 31.814 31.700 -0.035 0.000 0.778 413 D N -2.155 118.241 120.400 -0.006 0.000 2.349 413 D HA 0.067 4.707 4.640 0.001 0.000 0.224 413 D C 1.471 177.782 176.300 0.019 0.000 1.029 413 D CA 0.786 54.790 54.000 0.006 0.000 0.879 413 D CB -0.750 40.052 40.800 0.004 0.000 0.906 413 D HN 0.246 nan 8.370 nan 0.000 0.528 414 G N 0.030 108.842 108.800 0.021 0.000 2.213 414 G HA2 -0.268 3.692 3.960 0.001 0.000 0.226 414 G HA3 -0.268 3.692 3.960 0.001 0.000 0.226 414 G C 0.462 175.389 174.900 0.045 0.000 0.992 414 G CA 0.292 45.416 45.100 0.039 0.000 0.632 414 G HN 0.792 nan 8.290 nan 0.000 0.511 415 S N 0.007 115.728 115.700 0.035 0.000 2.596 415 S HA 0.477 4.948 4.470 0.001 0.000 0.260 415 S C 0.309 174.943 174.600 0.056 0.000 1.336 415 S CA 0.340 58.564 58.200 0.041 0.000 0.993 415 S CB 1.634 64.850 63.200 0.028 0.000 0.923 415 S HN 0.712 nan 8.310 nan 0.000 0.567 416 E N 0.548 120.792 120.200 0.072 0.000 2.299 416 E HA 0.074 4.425 4.350 0.001 0.000 0.272 416 E C -0.258 176.404 176.600 0.104 0.000 1.043 416 E CA -0.304 56.164 56.400 0.113 0.000 0.895 416 E CB 0.403 30.176 29.700 0.122 0.000 1.011 416 E HN 0.573 nan 8.360 nan 0.000 0.432 417 K N 4.537 125.017 120.400 0.134 0.000 2.349 417 K HA 0.069 4.389 4.320 0.001 0.000 0.288 417 K C 0.027 176.708 176.600 0.134 0.000 1.058 417 K CA 0.010 56.326 56.287 0.049 0.000 0.953 417 K CB 0.510 32.986 32.500 -0.039 0.000 0.997 417 K HN 0.478 nan 8.250 nan 0.000 0.477 418 K N 2.709 123.092 120.400 -0.029 0.000 2.438 418 K HA 0.119 4.440 4.320 0.001 0.000 0.206 418 K C -0.867 175.568 176.600 -0.274 0.000 1.081 418 K CA -0.187 56.116 56.287 0.027 0.000 1.053 418 K CB 0.851 33.427 32.500 0.127 0.000 0.908 418 K HN 0.524 nan 8.250 nan 0.000 0.556 419 D N 1.097 121.157 120.400 -0.568 0.000 2.460 419 D HA 0.252 4.893 4.640 0.001 0.000 0.232 419 D C -0.774 174.909 176.300 -1.029 0.000 1.079 419 D CA -0.108 53.524 54.000 -0.615 0.000 0.864 419 D CB 0.583 41.206 40.800 -0.296 0.000 1.048 419 D HN -0.106 nan 8.370 nan 0.000 0.523 420 F N 1.157 120.677 119.950 -0.716 0.000 2.561 420 F HA 0.491 5.019 4.527 0.001 0.000 0.321 420 F C -0.357 175.039 175.800 -0.674 0.000 1.065 420 F CA -0.914 56.739 58.000 -0.578 0.000 0.934 420 F CB 1.613 40.252 39.000 -0.602 0.000 1.215 420 F HN 0.110 nan 8.300 nan 0.000 0.471 421 Y N 0.563 120.855 120.300 -0.013 0.000 2.492 421 Y HA 0.542 5.093 4.550 0.001 0.000 0.346 421 Y C -0.522 175.368 175.900 -0.017 0.000 0.997 421 Y CA -1.172 56.926 58.100 -0.002 0.000 1.025 421 Y CB 2.432 40.878 38.460 -0.024 0.000 1.263 421 Y HN 0.383 nan 8.280 nan 0.000 0.454 422 K N 1.855 122.370 120.400 0.191 0.000 2.427 422 K HA 0.263 4.584 4.320 0.001 0.000 0.252 422 K C -1.124 175.654 176.600 0.296 0.000 0.931 422 K CA -0.454 55.932 56.287 0.166 0.000 0.793 422 K CB 1.117 33.630 32.500 0.022 0.000 1.211 422 K HN 0.858 nan 8.250 nan 0.000 0.426 423 D N 2.836 123.332 120.400 0.161 0.000 2.772 423 D HA -0.184 4.456 4.640 0.001 0.000 0.233 423 D C 0.580 176.930 176.300 0.084 0.000 1.143 423 D CA 1.480 55.543 54.000 0.104 0.000 0.700 423 D CB -1.035 39.822 40.800 0.095 0.000 1.076 423 D HN 1.109 nan 8.370 nan 0.000 0.430 424 G N -0.210 108.646 108.800 0.093 0.000 2.196 424 G HA2 -0.377 3.584 3.960 0.001 0.000 0.268 424 G HA3 -0.377 3.584 3.960 0.001 0.000 0.268 424 G C 0.290 175.291 174.900 0.167 0.000 0.975 424 G CA 1.115 46.251 45.100 0.059 0.000 0.648 424 G HN 0.472 nan 8.290 nan 0.000 0.538 425 K N 0.068 120.610 120.400 0.237 0.000 2.182 425 K HA 0.450 4.770 4.320 0.001 0.000 0.262 425 K C 0.494 177.308 176.600 0.356 0.000 0.957 425 K CA -0.901 55.527 56.287 0.235 0.000 0.842 425 K CB 1.569 34.056 32.500 -0.022 0.000 1.099 425 K HN 0.202 nan 8.250 nan 0.000 0.438 426 R N 3.013 123.631 120.500 0.197 0.000 2.442 426 R HA 0.129 4.470 4.340 0.001 0.000 0.291 426 R C -0.601 175.697 176.300 -0.003 0.000 1.069 426 R CA -0.229 55.757 56.100 -0.190 0.000 1.022 426 R CB 0.315 30.494 30.300 -0.201 0.000 0.976 426 R HN 0.481 nan 8.270 nan 0.000 0.443 427 L N 5.447 126.624 121.223 -0.077 0.000 2.281 427 L HA 0.147 4.488 4.340 0.001 0.000 0.285 427 L C 1.646 178.614 176.870 0.163 0.000 1.074 427 L CA -0.098 54.770 54.840 0.048 0.000 0.817 427 L CB 1.365 43.428 42.059 0.006 0.000 1.168 427 L HN 0.696 nan 8.230 nan 0.000 0.434 428 K N 2.481 122.968 120.400 0.145 0.000 2.057 428 K HA -0.045 4.276 4.320 0.001 0.000 0.207 428 K C 0.171 176.842 176.600 0.120 0.000 1.049 428 K CA 1.057 57.434 56.287 0.150 0.000 0.931 428 K CB 0.257 32.836 32.500 0.132 0.000 0.714 428 K HN 0.604 nan 8.250 nan 0.000 0.440 429 N N 0.247 119.001 118.700 0.090 0.000 2.444 429 N HA 0.073 4.813 4.740 0.001 0.000 0.262 429 N C -0.357 175.175 175.510 0.037 0.000 0.974 429 N CA -0.166 52.887 53.050 0.005 0.000 0.933 429 N CB 1.155 39.705 38.487 0.104 0.000 1.137 429 N HN 0.240 nan 8.380 nan 0.000 0.498 430 Y N -0.127 120.214 120.300 0.068 0.000 2.425 430 Y HA 0.417 4.967 4.550 0.001 0.000 0.261 430 Y C -0.151 175.807 175.900 0.097 0.000 1.084 430 Y CA -0.662 57.457 58.100 0.032 0.000 1.248 430 Y CB 0.523 38.976 38.460 -0.011 0.000 1.270 430 Y HN 0.211 nan 8.280 nan 0.000 0.524 431 N N 1.295 119.935 118.700 -0.101 0.000 2.549 431 N HA 0.356 5.096 4.740 0.001 0.000 0.290 431 N C -1.361 174.083 175.510 -0.109 0.000 1.122 431 N CA -0.371 52.658 53.050 -0.035 0.000 0.885 431 N CB 1.379 39.847 38.487 -0.032 0.000 1.455 431 N HN 0.321 nan 8.380 nan 0.000 0.521 432 M N 4.060 123.624 119.600 -0.060 0.000 3.075 432 M HA 0.296 4.777 4.480 0.001 0.000 0.340 432 M C -1.625 174.621 176.300 -0.090 0.000 1.329 432 M CA -1.309 53.969 55.300 -0.037 0.000 0.778 432 M CB 1.275 33.880 32.600 0.007 0.000 1.389 432 M HN 0.290 nan 8.290 nan 0.000 0.499 433 P HA -0.109 nan 4.420 nan 0.000 0.222 433 P C 0.292 177.308 177.300 -0.474 0.000 1.147 433 P CA 1.437 64.263 63.100 -0.456 0.000 0.790 433 P CB -0.052 31.183 31.700 -0.775 0.000 0.780 434 W N 0.311 121.597 121.300 -0.023 0.000 3.316 434 W HA 0.429 5.090 4.660 0.001 0.000 0.327 434 W C 1.247 177.776 176.519 0.015 0.000 1.232 434 W CA 0.494 57.835 57.345 -0.006 0.000 1.805 434 W CB -0.194 29.253 29.460 -0.021 0.000 1.090 434 W HN 0.070 nan 8.180 nan 0.000 0.654 435 G N 1.379 110.263 108.800 0.141 0.000 2.632 435 G HA2 0.199 4.160 3.960 0.001 0.000 0.224 435 G HA3 0.199 4.160 3.960 0.001 0.000 0.224 435 G C -0.641 174.287 174.900 0.047 0.000 1.341 435 G CA -0.362 44.788 45.100 0.082 0.000 0.880 435 G HN 0.842 nan 8.290 nan 0.000 0.566 436 A N -1.683 121.111 122.820 -0.044 0.000 2.594 436 A HA 1.107 5.428 4.320 0.001 0.000 0.296 436 A C 1.118 178.443 177.584 -0.432 0.000 1.056 436 A CA 1.424 53.359 52.037 -0.171 0.000 0.693 436 A CB 0.813 19.708 19.000 -0.175 0.000 1.278 436 A HN 3.273 nan 8.150 nan 0.000 0.408 437 G N 0.716 108.991 108.800 -0.874 0.000 2.525 437 G HA2 -0.203 3.758 3.960 0.001 0.000 0.248 437 G HA3 -0.203 3.758 3.960 0.001 0.000 0.248 437 G C 0.436 174.690 174.900 -1.078 0.000 1.238 437 G CA 0.878 44.854 45.100 -1.872 0.000 0.926 437 G HN 1.629 nan 8.290 nan 0.000 0.574 438 H N 0.742 119.376 119.070 -0.727 0.000 2.545 438 H HA 0.089 4.646 4.556 0.001 0.000 0.282 438 H C 2.095 176.950 175.328 -0.789 0.000 1.020 438 H CA 1.150 56.841 56.048 -0.596 0.000 1.243 438 H CB 0.190 29.570 29.762 -0.637 0.000 1.377 438 H HN 0.236 nan 8.280 nan 0.000 0.581 439 N N 0.509 118.863 118.700 -0.577 0.000 2.230 439 N HA -0.059 4.682 4.740 0.001 0.000 0.202 439 N C -0.149 175.236 175.510 -0.208 0.000 1.119 439 N CA -0.049 52.784 53.050 -0.361 0.000 0.851 439 N CB 0.091 38.472 38.487 -0.176 0.000 0.990 439 N HN 0.611 nan 8.380 nan 0.000 0.497 440 H N -1.384 117.618 119.070 -0.115 0.000 2.822 440 H HA 0.034 4.591 4.556 0.001 0.000 0.373 440 H C 0.311 175.667 175.328 0.047 0.000 1.223 440 H CA -0.201 55.832 56.048 -0.024 0.000 1.436 440 H CB 0.405 30.143 29.762 -0.039 0.000 1.439 440 H HN -0.049 nan 8.280 nan 0.000 0.618 441 C N 3.554 123.035 119.300 0.302 0.000 2.633 441 C HA -0.014 4.446 4.460 0.001 0.000 0.415 441 C C 1.657 176.774 174.990 0.213 0.000 1.393 441 C CA -0.588 58.581 59.018 0.252 0.000 1.700 441 C CB -1.560 26.419 27.740 0.398 0.000 2.541 441 C HN 0.711 nan 8.230 nan 0.000 0.603 442 L N 5.490 126.792 121.223 0.132 0.000 2.375 442 L HA 0.233 4.573 4.340 0.001 0.000 0.215 442 L C 2.402 179.298 176.870 0.043 0.000 1.108 442 L CA 1.721 56.619 54.840 0.097 0.000 0.830 442 L CB -0.879 41.228 42.059 0.080 0.000 0.959 442 L HN 0.965 nan 8.230 nan 0.000 0.457 443 G N -1.670 107.157 108.800 0.045 0.000 3.284 443 G HA2 -0.022 3.938 3.960 0.001 0.000 0.236 443 G HA3 -0.022 3.938 3.960 0.001 0.000 0.236 443 G C 1.607 176.489 174.900 -0.029 0.000 1.158 443 G CA -0.195 44.926 45.100 0.036 0.000 0.774 443 G HN 0.188 nan 8.290 nan 0.000 0.545 444 R N 0.489 120.869 120.500 -0.201 0.000 2.083 444 R HA -0.117 4.223 4.340 0.001 0.000 0.237 444 R C 2.326 178.308 176.300 -0.529 0.000 1.137 444 R CA 1.995 57.685 56.100 -0.684 0.000 0.951 444 R CB -0.340 29.326 30.300 -1.056 0.000 0.851 444 R HN 0.265 nan 8.270 nan 0.000 0.434 445 S N -0.140 115.372 115.700 -0.314 0.000 2.359 445 S HA -0.201 4.269 4.470 0.001 0.000 0.224 445 S C 1.542 176.089 174.600 -0.087 0.000 1.035 445 S CA 1.472 59.554 58.200 -0.198 0.000 1.018 445 S CB -0.539 62.571 63.200 -0.150 0.000 0.876 445 S HN 0.516 nan 8.310 nan 0.000 0.448 446 Y N 2.347 122.550 120.300 -0.163 0.000 2.224 446 Y HA -0.065 4.486 4.550 0.001 0.000 0.289 446 Y C 2.307 178.158 175.900 -0.082 0.000 1.146 446 Y CA 0.861 58.888 58.100 -0.121 0.000 1.182 446 Y CB -0.876 37.498 38.460 -0.144 0.000 0.983 446 Y HN 0.191 nan 8.280 nan 0.000 0.524 447 A N -0.409 122.261 122.820 -0.250 0.000 1.877 447 A HA -0.133 4.188 4.320 0.001 0.000 0.216 447 A C 2.381 179.906 177.584 -0.097 0.000 1.186 447 A CA 2.044 53.953 52.037 -0.213 0.000 0.620 447 A CB -1.340 17.721 19.000 0.102 0.000 0.822 447 A HN 0.329 nan 8.150 nan 0.000 0.443 448 V N 0.870 120.751 119.914 -0.055 0.000 2.295 448 V HA -0.328 3.793 4.120 0.001 0.000 0.246 448 V C 2.232 178.311 176.094 -0.025 0.000 1.049 448 V CA 2.323 64.628 62.300 0.008 0.000 1.024 448 V CB -1.190 30.610 31.823 -0.038 0.000 0.648 448 V HN 0.649 nan 8.190 nan 0.000 0.447 449 N N 0.013 118.671 118.700 -0.071 0.000 2.036 449 N HA -0.200 4.541 4.740 0.001 0.000 0.195 449 N C 1.992 177.472 175.510 -0.051 0.000 1.037 449 N CA 1.731 54.751 53.050 -0.050 0.000 0.855 449 N CB -0.217 38.252 38.487 -0.030 0.000 1.033 449 N HN 0.381 nan 8.380 nan 0.000 0.423 450 S N 0.889 116.491 115.700 -0.164 0.000 2.368 450 S HA -0.064 4.406 4.470 0.001 0.000 0.225 450 S C 2.009 176.603 174.600 -0.011 0.000 1.030 450 S CA 0.812 58.916 58.200 -0.159 0.000 0.999 450 S CB -0.195 62.742 63.200 -0.439 0.000 0.844 450 S HN 0.258 nan 8.310 nan 0.000 0.459 451 I N 1.301 121.873 120.570 0.004 0.000 2.252 451 I HA -0.164 4.006 4.170 0.001 0.000 0.245 451 I C 2.318 178.545 176.117 0.184 0.000 1.102 451 I CA 1.097 62.468 61.300 0.118 0.000 1.385 451 I CB -0.197 37.868 38.000 0.109 0.000 1.064 451 I HN 0.198 nan 8.210 nan 0.000 0.414 452 K N 0.311 120.786 120.400 0.125 0.000 2.148 452 K HA -0.164 4.156 4.320 0.001 0.000 0.204 452 K C 2.094 178.792 176.600 0.164 0.000 1.050 452 K CA 1.105 57.471 56.287 0.131 0.000 0.942 452 K CB -0.136 32.412 32.500 0.080 0.000 0.724 452 K HN 0.436 nan 8.250 nan 0.000 0.446 453 Q N -0.107 119.788 119.800 0.160 0.000 2.079 453 Q HA -0.131 4.209 4.340 0.001 0.000 0.200 453 Q C 1.945 178.127 176.000 0.304 0.000 0.974 453 Q CA 1.190 57.130 55.803 0.229 0.000 0.840 453 Q CB -0.146 28.730 28.738 0.231 0.000 0.898 453 Q HN 0.202 nan 8.270 nan 0.000 0.430 454 F N 0.778 120.783 119.950 0.092 0.000 2.069 454 F HA -0.237 4.290 4.527 0.001 0.000 0.298 454 F C 1.992 177.842 175.800 0.084 0.000 1.113 454 F CA 1.161 59.189 58.000 0.046 0.000 1.214 454 F CB -0.461 38.538 39.000 -0.001 0.000 0.978 454 F HN -0.193 nan 8.300 nan 0.000 0.474 455 V N 0.223 120.133 119.914 -0.007 0.000 2.332 455 V HA -0.313 3.808 4.120 0.001 0.000 0.248 455 V C 2.269 178.340 176.094 -0.039 0.000 1.055 455 V CA 2.088 64.335 62.300 -0.087 0.000 1.038 455 V CB -1.071 30.797 31.823 0.074 0.000 0.651 455 V HN 0.485 nan 8.190 nan 0.000 0.450 456 F N 0.382 120.303 119.950 -0.049 0.000 2.069 456 F HA -0.216 4.312 4.527 0.001 0.000 0.298 456 F C 2.074 177.862 175.800 -0.020 0.000 1.113 456 F CA 1.839 59.832 58.000 -0.011 0.000 1.214 456 F CB -0.317 38.704 39.000 0.035 0.000 0.978 456 F HN 0.031 nan 8.300 nan 0.000 0.474 457 L N -0.399 120.826 121.223 0.004 0.000 2.042 457 L HA -0.261 4.079 4.340 0.001 0.000 0.210 457 L C 2.335 179.058 176.870 -0.246 0.000 1.076 457 L CA 1.307 56.024 54.840 -0.205 0.000 0.749 457 L CB -0.770 41.180 42.059 -0.182 0.000 0.893 457 L HN 0.072 nan 8.230 nan 0.000 0.432 458 V N -0.901 118.819 119.914 -0.322 0.000 2.358 458 V HA -0.241 3.880 4.120 0.001 0.000 0.246 458 V C 2.224 178.221 176.094 -0.162 0.000 1.047 458 V CA 1.192 63.341 62.300 -0.252 0.000 1.035 458 V CB -0.337 31.272 31.823 -0.356 0.000 0.658 458 V HN 0.251 nan 8.190 nan 0.000 0.452 459 L N -0.716 120.397 121.223 -0.184 0.000 2.240 459 L HA 0.009 4.350 4.340 0.001 0.000 0.211 459 L C 2.087 178.855 176.870 -0.171 0.000 1.106 459 L CA 1.491 56.245 54.840 -0.144 0.000 0.793 459 L CB -0.466 41.526 42.059 -0.112 0.000 0.927 459 L HN 0.155 nan 8.230 nan 0.000 0.446 460 V N -2.391 117.363 119.914 -0.266 0.000 2.788 460 V HA -0.072 4.048 4.120 0.001 0.000 0.241 460 V C 2.032 178.026 176.094 -0.166 0.000 1.083 460 V CA 0.705 62.829 62.300 -0.295 0.000 1.103 460 V CB -0.243 31.182 31.823 -0.664 0.000 0.800 460 V HN 0.354 nan 8.190 nan 0.000 0.476 461 H N -0.584 118.338 119.070 -0.247 0.000 2.525 461 H HA 0.384 4.941 4.556 0.001 0.000 0.275 461 H C 0.439 175.707 175.328 -0.100 0.000 0.984 461 H CA 0.457 56.424 56.048 -0.134 0.000 1.264 461 H CB 0.155 29.858 29.762 -0.099 0.000 1.432 461 H HN 0.247 nan 8.280 nan 0.000 0.549 462 L N -0.139 121.090 121.223 0.010 0.000 2.279 462 L HA 0.376 4.717 4.340 0.001 0.000 0.262 462 L C -0.597 176.256 176.870 -0.029 0.000 1.019 462 L CA -1.229 53.614 54.840 0.006 0.000 0.823 462 L CB 1.783 43.889 42.059 0.078 0.000 1.358 462 L HN -0.074 nan 8.230 nan 0.000 0.432 463 D N 1.933 122.312 120.400 -0.035 0.000 2.193 463 D HA 0.567 5.208 4.640 0.001 0.000 0.244 463 D C -1.008 175.387 176.300 0.157 0.000 1.064 463 D CA -0.145 53.871 54.000 0.027 0.000 0.845 463 D CB 2.582 43.379 40.800 -0.005 0.000 1.148 463 D HN 0.083 nan 8.370 nan 0.000 0.464 464 L N 2.229 123.521 121.223 0.115 0.000 2.410 464 L HA 0.432 4.773 4.340 0.001 0.000 0.270 464 L C -0.875 176.020 176.870 0.042 0.000 0.983 464 L CA -0.314 54.569 54.840 0.071 0.000 0.822 464 L CB 1.561 43.568 42.059 -0.086 0.000 1.285 464 L HN 0.481 nan 8.230 nan 0.000 0.409 465 E N 4.100 124.310 120.200 0.016 0.000 2.412 465 E HA 0.448 4.799 4.350 0.001 0.000 0.279 465 E C -1.451 175.095 176.600 -0.090 0.000 0.984 465 E CA -1.060 55.308 56.400 -0.054 0.000 0.788 465 E CB 1.413 31.066 29.700 -0.078 0.000 1.277 465 E HN 0.492 nan 8.360 nan 0.000 0.455 466 L N 2.345 123.517 121.223 -0.085 0.000 2.453 466 L HA 0.031 4.371 4.340 0.001 0.000 0.272 466 L C 1.477 178.284 176.870 -0.105 0.000 1.182 466 L CA -0.552 54.241 54.840 -0.077 0.000 0.858 466 L CB 0.088 42.113 42.059 -0.057 0.000 1.120 466 L HN 0.651 nan 8.230 nan 0.000 0.474 467 I N 1.432 121.947 120.570 -0.092 0.000 2.127 467 I HA -0.228 3.943 4.170 0.001 0.000 0.241 467 I C 1.115 177.179 176.117 -0.089 0.000 1.075 467 I CA 1.527 62.763 61.300 -0.107 0.000 1.334 467 I CB -0.724 37.233 38.000 -0.072 0.000 1.040 467 I HN 0.765 nan 8.210 nan 0.000 0.405 468 N N 0.297 118.963 118.700 -0.057 0.000 2.407 468 N HA 0.333 5.074 4.740 0.001 0.000 0.277 468 N C 0.621 176.111 175.510 -0.033 0.000 0.995 468 N CA 0.118 53.142 53.050 -0.043 0.000 0.903 468 N CB 2.067 40.537 38.487 -0.028 0.000 1.218 468 N HN 0.046 nan 8.380 nan 0.000 0.487 469 A N 2.865 125.664 122.820 -0.034 0.000 2.066 469 A HA -0.054 4.266 4.320 0.001 0.000 0.218 469 A C 1.183 178.763 177.584 -0.007 0.000 1.157 469 A CA 1.017 53.039 52.037 -0.024 0.000 0.670 469 A CB 0.039 19.024 19.000 -0.026 0.000 0.804 469 A HN 0.724 nan 8.150 nan 0.000 0.453 470 D N -0.671 119.727 120.400 -0.003 0.000 2.339 470 D HA 0.097 4.738 4.640 0.001 0.000 0.217 470 D C 0.456 176.768 176.300 0.019 0.000 1.050 470 D CA 0.025 54.031 54.000 0.009 0.000 0.856 470 D CB 0.101 40.905 40.800 0.006 0.000 0.922 470 D HN 0.145 nan 8.370 nan 0.000 0.518 471 V N 2.012 121.936 119.914 0.017 0.000 2.720 471 V HA -0.109 4.012 4.120 0.001 0.000 0.307 471 V C 0.318 176.444 176.094 0.055 0.000 1.071 471 V CA 0.146 62.466 62.300 0.034 0.000 1.199 471 V CB 0.647 32.489 31.823 0.032 0.000 0.900 471 V HN -0.016 nan 8.190 nan 0.000 0.494 472 E N 5.385 125.631 120.200 0.077 0.000 2.366 472 E HA 0.282 4.633 4.350 0.001 0.000 0.266 472 E C -0.030 176.642 176.600 0.121 0.000 1.051 472 E CA -0.291 56.165 56.400 0.094 0.000 0.884 472 E CB 0.962 30.721 29.700 0.097 0.000 1.006 472 E HN 0.629 nan 8.360 nan 0.000 0.417 473 I N 4.442 125.085 120.570 0.120 0.000 2.587 473 I HA -0.009 4.162 4.170 0.001 0.000 0.284 473 I C -1.783 174.431 176.117 0.162 0.000 1.134 473 I CA -1.260 60.133 61.300 0.154 0.000 1.410 473 I CB 0.042 38.161 38.000 0.199 0.000 1.392 473 I HN 0.143 nan 8.210 nan 0.000 0.545 474 P HA 0.056 nan 4.420 nan 0.000 0.269 474 P C -0.409 176.942 177.300 0.085 0.000 1.215 474 P CA -0.347 62.760 63.100 0.011 0.000 0.780 474 P CB 0.522 32.096 31.700 -0.210 0.000 0.898 475 E N 0.929 121.121 120.200 -0.012 0.000 2.392 475 E HA 0.193 4.544 4.350 0.001 0.000 0.256 475 E C -0.679 176.002 176.600 0.135 0.000 1.145 475 E CA -0.258 56.133 56.400 -0.014 0.000 0.929 475 E CB 0.002 29.706 29.700 0.008 0.000 0.998 475 E HN 0.102 nan 8.360 nan 0.000 0.442 476 F N 1.526 121.548 119.950 0.121 0.000 2.518 476 F HA 0.067 4.595 4.527 0.001 0.000 0.359 476 F C 0.972 176.771 175.800 -0.001 0.000 1.118 476 F CA -0.353 57.689 58.000 0.069 0.000 1.287 476 F CB 0.083 39.037 39.000 -0.077 0.000 1.132 476 F HN 0.341 nan 8.300 nan 0.000 0.587 477 D N 3.795 124.308 120.400 0.189 0.000 2.357 477 D HA 0.011 4.652 4.640 0.001 0.000 0.265 477 D C 1.136 177.413 176.300 -0.037 0.000 1.334 477 D CA 0.272 54.306 54.000 0.058 0.000 0.984 477 D CB 0.291 41.107 40.800 0.026 0.000 1.077 477 D HN 0.526 nan 8.370 nan 0.000 0.514 478 L N 2.824 124.041 121.223 -0.010 0.000 2.265 478 L HA -0.193 4.147 4.340 0.001 0.000 0.215 478 L C 2.370 179.194 176.870 -0.077 0.000 1.117 478 L CA 1.045 55.841 54.840 -0.074 0.000 0.782 478 L CB -0.462 41.661 42.059 0.107 0.000 0.914 478 L HN 0.386 nan 8.230 nan 0.000 0.441 479 S N -0.698 114.996 115.700 -0.010 0.000 2.547 479 S HA -0.076 4.395 4.470 0.001 0.000 0.235 479 S C 1.805 176.466 174.600 0.101 0.000 0.980 479 S CA 0.336 58.570 58.200 0.056 0.000 0.941 479 S CB -0.229 63.002 63.200 0.052 0.000 0.763 479 S HN 0.431 nan 8.310 nan 0.000 0.532 480 R N -0.354 120.131 120.500 -0.025 0.000 2.317 480 R HA 0.195 4.536 4.340 0.001 0.000 0.208 480 R C -0.596 175.695 176.300 -0.015 0.000 0.914 480 R CA -0.174 55.977 56.100 0.086 0.000 1.060 480 R CB -0.108 30.165 30.300 -0.046 0.000 1.015 480 R HN 0.432 nan 8.270 nan 0.000 0.498 481 Y N 0.980 121.204 120.300 -0.127 0.000 2.721 481 Y HA 0.035 4.586 4.550 0.001 0.000 0.329 481 Y C 1.699 177.075 175.900 -0.874 0.000 1.211 481 Y CA 1.395 59.278 58.100 -0.362 0.000 1.512 481 Y CB 0.363 38.675 38.460 -0.247 0.000 1.249 481 Y HN 0.407 nan 8.280 nan 0.000 0.549 482 G N 2.042 110.283 108.800 -0.931 0.000 2.195 482 G HA2 -0.314 3.647 3.960 0.001 0.000 0.246 482 G HA3 -0.314 3.647 3.960 0.001 0.000 0.246 482 G C 0.679 175.054 174.900 -0.876 0.000 0.984 482 G CA 0.214 44.281 45.100 -1.722 0.000 0.633 482 G HN 0.617 nan 8.290 nan 0.000 0.525 483 F N 0.969 120.799 119.950 -0.201 0.000 2.746 483 F HA 0.446 4.974 4.527 0.001 0.000 0.297 483 F C 1.996 177.846 175.800 0.084 0.000 1.113 483 F CA 1.385 59.421 58.000 0.060 0.000 1.367 483 F CB 0.731 39.820 39.000 0.148 0.000 1.111 483 F HN 0.736 nan 8.300 nan 0.000 0.590 484 G N 0.025 108.881 108.800 0.092 0.000 2.130 484 G HA2 -0.085 3.876 3.960 0.001 0.000 0.151 484 G HA3 -0.085 3.876 3.960 0.001 0.000 0.151 484 G C -1.191 173.677 174.900 -0.052 0.000 1.173 484 G CA -0.970 44.140 45.100 0.016 0.000 1.278 484 G HN -0.181 nan 8.290 nan 0.000 0.479 485 L N 1.960 123.146 121.223 -0.061 0.000 2.455 485 L HA 0.374 4.715 4.340 0.001 0.000 0.272 485 L C 1.030 177.862 176.870 -0.063 0.000 1.174 485 L CA 0.093 54.894 54.840 -0.066 0.000 0.869 485 L CB 0.763 42.803 42.059 -0.031 0.000 1.130 485 L HN 0.499 nan 8.230 nan 0.000 0.474 486 M N 3.695 123.185 119.600 -0.184 0.000 2.240 486 M HA 0.218 4.699 4.480 0.001 0.000 0.333 486 M C 0.128 176.545 176.300 0.196 0.000 1.110 486 M CA 0.194 55.316 55.300 -0.297 0.000 1.173 486 M CB 0.578 32.476 32.600 -1.169 0.000 1.458 486 M HN 0.482 nan 8.290 nan 0.000 0.458 487 Q N 2.412 122.308 119.800 0.159 0.000 2.348 487 Q HA 0.551 4.892 4.340 0.001 0.000 0.271 487 Q C -2.288 173.890 176.000 0.298 0.000 1.067 487 Q CA -1.833 54.089 55.803 0.198 0.000 0.839 487 Q CB 2.210 30.968 28.738 0.033 0.000 1.354 487 Q HN 0.369 nan 8.270 nan 0.000 0.447 488 P HA -0.003 nan 4.420 nan 0.000 0.277 488 P C -0.328 176.965 177.300 -0.011 0.000 1.240 488 P CA -0.089 63.091 63.100 0.133 0.000 0.798 488 P CB 0.784 32.359 31.700 -0.209 0.000 0.979 489 E N 1.864 122.045 120.200 -0.031 0.000 2.268 489 E HA -0.169 4.182 4.350 0.001 0.000 0.195 489 E C -0.073 176.507 176.600 -0.035 0.000 0.995 489 E CA 0.881 57.255 56.400 -0.043 0.000 0.836 489 E CB -0.625 29.071 29.700 -0.007 0.000 0.763 489 E HN 0.696 nan 8.360 nan 0.000 0.491 490 H N -2.477 116.607 119.070 0.023 0.000 2.990 490 H HA 0.480 5.037 4.556 0.001 0.000 0.336 490 H C -1.314 173.984 175.328 -0.049 0.000 1.306 490 H CA -1.252 54.789 56.048 -0.011 0.000 1.118 490 H CB 0.633 30.403 29.762 0.013 0.000 1.856 490 H HN -0.159 nan 8.280 nan 0.000 0.538 491 D N -0.187 120.301 120.400 0.147 0.000 2.387 491 D HA 0.369 5.010 4.640 0.001 0.000 0.251 491 D C -0.530 175.885 176.300 0.190 0.000 1.141 491 D CA -0.429 53.601 54.000 0.049 0.000 0.987 491 D CB 1.714 42.516 40.800 0.003 0.000 1.116 491 D HN 0.345 nan 8.370 nan 0.000 0.491 492 V N 3.532 123.553 119.914 0.178 0.000 2.378 492 V HA 0.304 4.425 4.120 0.001 0.000 0.288 492 V C -2.150 174.011 176.094 0.111 0.000 1.016 492 V CA -1.528 60.872 62.300 0.167 0.000 0.840 492 V CB 1.626 33.560 31.823 0.185 0.000 0.994 492 V HN 0.473 nan 8.190 nan 0.000 0.431 493 P HA 0.226 nan 4.420 nan 0.000 0.271 493 P C -0.545 176.769 177.300 0.023 0.000 1.220 493 P CA 0.308 63.436 63.100 0.047 0.000 0.768 493 P CB 1.268 32.981 31.700 0.022 0.000 0.848 494 V N 1.217 121.148 119.914 0.030 0.000 3.158 494 V HA 0.733 4.854 4.120 0.001 0.000 0.311 494 V C -0.448 175.662 176.094 0.027 0.000 1.181 494 V CA -1.316 60.979 62.300 -0.008 0.000 1.054 494 V CB 2.313 34.099 31.823 -0.061 0.000 1.085 494 V HN 0.405 nan 8.190 nan 0.000 0.446 495 R N 0.373 120.883 120.500 0.016 0.000 2.575 495 R HA 0.699 5.039 4.340 0.001 0.000 0.293 495 R C -1.933 174.556 176.300 0.315 0.000 0.983 495 R CA -0.576 55.575 56.100 0.085 0.000 0.887 495 R CB 2.047 32.210 30.300 -0.229 0.000 1.184 495 R HN 0.996 nan 8.270 nan 0.000 0.445 496 Y N 1.169 121.653 120.300 0.306 0.000 2.562 496 Y HA 0.690 5.240 4.550 0.001 0.000 0.345 496 Y C -1.451 174.541 175.900 0.152 0.000 1.045 496 Y CA -1.207 57.044 58.100 0.252 0.000 1.028 496 Y CB 1.455 39.919 38.460 0.006 0.000 1.297 496 Y HN 0.662 nan 8.280 nan 0.000 0.463 497 R N 2.645 123.055 120.500 -0.149 0.000 2.680 497 R HA 0.636 4.977 4.340 0.001 0.000 0.269 497 R C -1.733 174.468 176.300 -0.164 0.000 1.026 497 R CA -1.023 54.823 56.100 -0.423 0.000 0.889 497 R CB 1.708 31.433 30.300 -0.959 0.000 1.241 497 R HN 0.784 nan 8.270 nan 0.000 0.463 498 I N 1.706 122.213 120.570 -0.105 0.000 2.775 498 I HA 0.017 4.188 4.170 0.001 0.000 0.290 498 I C 0.788 176.821 176.117 -0.141 0.000 1.203 498 I CA -0.187 61.079 61.300 -0.056 0.000 1.433 498 I CB 0.214 38.202 38.000 -0.020 0.000 1.354 498 I HN 0.533 nan 8.210 nan 0.000 0.579 499 R N 7.675 128.115 120.500 -0.100 0.000 2.480 499 R HA 0.139 4.479 4.340 0.001 0.000 0.303 499 R C -2.365 173.889 176.300 -0.078 0.000 0.985 499 R CA -0.825 55.205 56.100 -0.116 0.000 1.051 499 R CB 0.000 30.243 30.300 -0.096 0.000 0.935 499 R HN 0.264 nan 8.270 nan 0.000 0.410 500 P HA -0.054 nan 4.420 nan 0.000 0.269 500 P C -0.760 176.597 177.300 0.096 0.000 1.209 500 P CA 0.023 63.128 63.100 0.010 0.000 0.776 500 P CB 0.383 32.098 31.700 0.026 0.000 0.876 501 H N 3.149 122.221 119.070 0.003 0.000 4.158 501 H HA -0.125 4.432 4.556 0.001 0.000 0.186 501 H C 0.509 175.856 175.328 0.031 0.000 0.890 501 H CA 0.868 56.923 56.048 0.012 0.000 1.373 501 H CB -0.495 29.261 29.762 -0.009 0.000 1.595 501 H HN 0.425 nan 8.280 nan 0.000 0.739 502 H N 0.000 119.018 119.070 -0.086 0.000 2.539 502 H HA 0.000 4.557 4.556 0.001 0.000 0.296 502 H CA 0.000 56.016 56.048 -0.053 0.000 1.023 502 H CB 0.000 29.736 29.762 -0.043 0.000 1.292 502 H HN 0.000 nan 8.280 nan 0.000 0.496