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 2cex_1_A DATA FIRST_RESID 2 DATA SEQUENCE DYDLKFGMNA GTSSNEYKAA EMFAKEVKEK SQGKIEISLY PSSQLGDDRA DATA SEQUENCE MLKQLKDGSL DFTFAESARF QLFYPEAAVF ALPYVISNYN VAQKALFDTE DATA SEQUENCE FGKDLIKKMD KDLGVTLLSQ AYNGTRQTTS NRAINSIADM KGLKLRVPNA DATA SEQUENCE ATNLAYAKYV GASPTPMAFS EVYLALQTNA VDGQENPLAA VQAQKFYEVQ DATA SEQUENCE KFLAMTNHIL NDQLYLVSNE TYKELPEDLQ KVVKDAAENA AKYHTKLFVD DATA SEQUENCE GEKDLVTFFE KQGVKITHPD LVPFKESMKP YYAEFVKQTG QKGESALKQI DATA SEQUENCE EAIN 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.172 176.300 -0.213 0.000 2.045 2 D CA 0.000 53.938 54.000 -0.103 0.000 0.868 2 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 3 Y N 0.698 121.013 120.300 0.026 0.000 2.367 3 Y HA 0.347 4.893 4.550 -0.007 0.000 0.342 3 Y C 0.257 176.191 175.900 0.056 0.000 0.979 3 Y CA -0.498 57.626 58.100 0.040 0.000 1.161 3 Y CB 1.188 39.676 38.460 0.048 0.000 1.155 3 Y HN 0.104 nan 8.280 nan 0.000 0.503 4 D N 5.837 126.334 120.400 0.162 0.000 2.479 4 D HA 0.277 4.915 4.640 -0.004 0.000 0.218 4 D C -0.540 175.862 176.300 0.170 0.000 1.131 4 D CA 0.077 54.161 54.000 0.139 0.000 0.916 4 D CB 0.695 41.550 40.800 0.091 0.000 1.022 4 D HN 0.464 nan 8.370 nan 0.000 0.515 5 L N 1.492 122.843 121.223 0.212 0.000 2.331 5 L HA 0.455 4.793 4.340 -0.004 0.000 0.275 5 L C 0.528 177.579 176.870 0.301 0.000 1.022 5 L CA -0.869 54.127 54.840 0.259 0.000 0.812 5 L CB 1.635 43.911 42.059 0.362 0.000 1.257 5 L HN -0.138 nan 8.230 nan 0.000 0.435 6 K N 2.257 122.825 120.400 0.280 0.000 2.156 6 K HA 0.537 4.855 4.320 -0.004 0.000 0.254 6 K C -1.326 175.535 176.600 0.435 0.000 0.950 6 K CA -0.301 56.172 56.287 0.310 0.000 0.849 6 K CB 2.318 34.804 32.500 -0.024 0.000 1.100 6 K HN 0.381 nan 8.250 nan 0.000 0.434 7 F N 1.318 121.469 119.950 0.336 0.000 2.553 7 F HA 0.460 4.984 4.527 -0.005 0.000 0.335 7 F C -0.108 175.839 175.800 0.245 0.000 1.148 7 F CA -0.701 57.461 58.000 0.270 0.000 0.963 7 F CB 1.260 40.373 39.000 0.188 0.000 1.217 7 F HN 0.664 nan 8.300 nan 0.000 0.441 8 G N 6.069 115.212 108.800 0.573 0.000 2.461 8 G HA2 0.706 4.664 3.960 -0.004 0.000 0.329 8 G HA3 0.706 4.664 3.960 -0.004 0.000 0.329 8 G C -1.220 173.937 174.900 0.429 0.000 1.170 8 G CA -0.828 44.530 45.100 0.431 0.000 0.935 8 G HN 0.782 nan 8.290 nan 0.000 0.492 9 M N -0.364 119.442 119.600 0.343 0.000 2.523 9 M HA 0.358 4.836 4.480 -0.004 0.000 0.287 9 M C -0.888 175.572 176.300 0.268 0.000 1.160 9 M CA -0.994 54.531 55.300 0.375 0.000 0.902 9 M CB 1.551 34.451 32.600 0.500 0.000 1.752 9 M HN 0.248 nan 8.290 nan 0.000 0.504 10 N N 0.628 119.463 118.700 0.224 0.000 2.396 10 N HA 0.137 4.875 4.740 -0.004 0.000 0.180 10 N C 0.690 176.271 175.510 0.118 0.000 1.028 10 N CA 1.120 54.254 53.050 0.139 0.000 0.893 10 N CB -0.110 38.433 38.487 0.093 0.000 0.967 10 N HN 0.754 nan 8.380 nan 0.000 0.440 11 A N 0.113 123.021 122.820 0.146 0.000 2.296 11 A HA 0.606 4.924 4.320 -0.004 0.000 0.264 11 A C 0.875 178.505 177.584 0.076 0.000 1.097 11 A CA -0.029 52.065 52.037 0.095 0.000 0.811 11 A CB 0.019 19.070 19.000 0.085 0.000 1.072 11 A HN 0.190 nan 8.150 nan 0.000 0.495 12 G N -1.684 107.117 108.800 0.002 0.000 2.488 12 G HA2 0.422 4.380 3.960 -0.004 0.000 0.318 12 G HA3 0.422 4.380 3.960 -0.004 0.000 0.318 12 G C 1.016 175.756 174.900 -0.266 0.000 1.188 12 G CA 0.453 45.495 45.100 -0.097 0.000 0.944 12 G HN 1.206 nan 8.290 nan 0.000 0.495 13 T N -2.014 112.222 114.554 -0.530 0.000 2.778 13 T HA -0.154 4.194 4.350 -0.004 0.000 0.269 13 T C 1.977 176.370 174.700 -0.512 0.000 1.050 13 T CA 1.895 63.359 62.100 -1.060 0.000 1.137 13 T CB -0.206 68.211 68.868 -0.752 0.000 0.860 13 T HN 0.220 nan 8.240 nan 0.000 0.468 14 S N 1.688 117.229 115.700 -0.265 0.000 2.701 14 S HA 0.241 4.709 4.470 -0.004 0.000 0.220 14 S C 0.898 175.427 174.600 -0.117 0.000 0.954 14 S CA -0.055 58.056 58.200 -0.149 0.000 0.936 14 S CB -0.332 62.792 63.200 -0.126 0.000 0.777 14 S HN 0.858 nan 8.310 nan 0.000 0.518 15 S N 1.087 116.733 115.700 -0.090 0.000 2.687 15 S HA 0.394 4.862 4.470 -0.004 0.000 0.283 15 S C 0.818 175.352 174.600 -0.110 0.000 1.170 15 S CA -0.808 57.337 58.200 -0.091 0.000 1.008 15 S CB 0.740 63.920 63.200 -0.032 0.000 1.026 15 S HN 0.075 nan 8.310 nan 0.000 0.541 16 N N 1.431 119.963 118.700 -0.281 0.000 2.188 16 N HA -0.076 4.662 4.740 -0.004 0.000 0.184 16 N C 1.407 176.703 175.510 -0.358 0.000 1.018 16 N CA 1.479 54.265 53.050 -0.440 0.000 0.858 16 N CB -0.638 37.259 38.487 -0.982 0.000 0.989 16 N HN 0.750 nan 8.380 nan 0.000 0.426 17 E N -0.080 119.949 120.200 -0.285 0.000 2.085 17 E HA -0.176 4.172 4.350 -0.004 0.000 0.194 17 E C 1.712 178.371 176.600 0.097 0.000 0.994 17 E CA 0.904 57.157 56.400 -0.245 0.000 0.801 17 E CB -0.371 29.190 29.700 -0.232 0.000 0.743 17 E HN 0.498 nan 8.360 nan 0.000 0.453 18 Y N 1.300 121.594 120.300 -0.010 0.000 2.263 18 Y HA -0.099 4.449 4.550 -0.003 0.000 0.292 18 Y C 1.695 177.610 175.900 0.025 0.000 1.130 18 Y CA 1.372 59.481 58.100 0.014 0.000 1.179 18 Y CB 0.230 38.682 38.460 -0.012 0.000 0.998 18 Y HN -0.140 nan 8.280 nan 0.000 0.532 19 K N -0.219 120.289 120.400 0.181 0.000 2.097 19 K HA -0.153 4.165 4.320 -0.004 0.000 0.206 19 K C 2.208 178.939 176.600 0.218 0.000 1.049 19 K CA 1.128 57.519 56.287 0.173 0.000 0.933 19 K CB -0.256 32.322 32.500 0.129 0.000 0.717 19 K HN 0.400 nan 8.250 nan 0.000 0.442 20 A N 1.180 124.140 122.820 0.233 0.000 1.930 20 A HA 0.058 4.376 4.320 -0.004 0.000 0.215 20 A C 2.297 180.110 177.584 0.382 0.000 1.176 20 A CA 1.297 53.590 52.037 0.427 0.000 0.632 20 A CB -0.354 18.901 19.000 0.426 0.000 0.819 20 A HN 0.285 nan 8.150 nan 0.000 0.445 21 A N -0.076 122.878 122.820 0.223 0.000 1.969 21 A HA -0.114 4.204 4.320 -0.004 0.000 0.218 21 A C 1.862 179.396 177.584 -0.082 0.000 1.169 21 A CA 1.441 53.494 52.037 0.026 0.000 0.635 21 A CB -0.432 18.252 19.000 -0.526 0.000 0.810 21 A HN 0.609 nan 8.150 nan 0.000 0.445 22 E N -0.819 119.266 120.200 -0.193 0.000 2.058 22 E HA -0.253 4.095 4.350 -0.004 0.000 0.194 22 E C 2.041 178.602 176.600 -0.065 0.000 0.997 22 E CA 1.529 57.818 56.400 -0.184 0.000 0.801 22 E CB -0.278 29.323 29.700 -0.165 0.000 0.746 22 E HN 0.751 nan 8.360 nan 0.000 0.450 23 M N 0.412 120.019 119.600 0.011 0.000 2.065 23 M HA -0.214 4.264 4.480 -0.004 0.000 0.259 23 M C 2.247 178.570 176.300 0.038 0.000 1.069 23 M CA 1.585 56.880 55.300 -0.009 0.000 1.110 23 M CB -0.251 32.325 32.600 -0.039 0.000 1.328 23 M HN 0.118 nan 8.290 nan 0.000 0.405 24 F N 1.177 121.123 119.950 -0.008 0.000 2.120 24 F HA -0.221 4.307 4.527 0.002 0.000 0.300 24 F C 2.150 177.918 175.800 -0.052 0.000 1.095 24 F CA 1.863 59.857 58.000 -0.009 0.000 1.249 24 F CB -0.902 38.155 39.000 0.095 0.000 0.995 24 F HN 0.235 nan 8.300 nan 0.000 0.480 25 A N 0.501 123.152 122.820 -0.281 0.000 1.873 25 A HA -0.128 4.190 4.320 -0.004 0.000 0.215 25 A C 2.344 179.784 177.584 -0.239 0.000 1.186 25 A CA 1.347 53.179 52.037 -0.341 0.000 0.616 25 A CB -0.680 18.212 19.000 -0.180 0.000 0.823 25 A HN 0.294 nan 8.150 nan 0.000 0.442 26 K N -0.282 120.025 120.400 -0.155 0.000 2.000 26 K HA -0.243 4.075 4.320 -0.004 0.000 0.218 26 K C 2.036 178.559 176.600 -0.127 0.000 1.053 26 K CA 2.071 58.288 56.287 -0.117 0.000 0.946 26 K CB -0.460 31.985 32.500 -0.092 0.000 0.723 26 K HN 0.722 nan 8.250 nan 0.000 0.446 27 E N 0.343 120.461 120.200 -0.136 0.000 2.077 27 E HA -0.146 4.202 4.350 -0.004 0.000 0.193 27 E C 1.983 178.496 176.600 -0.145 0.000 0.989 27 E CA 1.069 57.400 56.400 -0.115 0.000 0.800 27 E CB 0.167 29.822 29.700 -0.075 0.000 0.746 27 E HN 0.024 nan 8.360 nan 0.000 0.452 28 V N 1.222 120.980 119.914 -0.260 0.000 2.407 28 V HA -0.244 3.874 4.120 -0.004 0.000 0.248 28 V C 2.422 178.429 176.094 -0.144 0.000 1.055 28 V CA 1.948 64.100 62.300 -0.248 0.000 1.049 28 V CB -0.443 31.109 31.823 -0.452 0.000 0.662 28 V HN 0.232 nan 8.190 nan 0.000 0.455 29 K N 0.041 120.360 120.400 -0.134 0.000 2.025 29 K HA -0.188 4.129 4.320 -0.004 0.000 0.207 29 K C 2.463 179.033 176.600 -0.050 0.000 1.049 29 K CA 1.660 57.905 56.287 -0.071 0.000 0.933 29 K CB -0.140 32.322 32.500 -0.064 0.000 0.714 29 K HN 0.405 nan 8.250 nan 0.000 0.438 30 E N 0.939 121.105 120.200 -0.058 0.000 2.017 30 E HA -0.166 4.181 4.350 -0.004 0.000 0.193 30 E C 1.627 178.207 176.600 -0.033 0.000 0.997 30 E CA 1.740 58.115 56.400 -0.041 0.000 0.804 30 E CB -0.100 29.573 29.700 -0.045 0.000 0.757 30 E HN 0.385 nan 8.360 nan 0.000 0.448 31 K N 0.350 120.726 120.400 -0.040 0.000 2.432 31 K HA 0.040 4.358 4.320 -0.004 0.000 0.196 31 K C 1.982 178.568 176.600 -0.023 0.000 1.038 31 K CA 0.931 57.200 56.287 -0.029 0.000 0.986 31 K CB 0.032 32.514 32.500 -0.029 0.000 0.782 31 K HN 0.365 nan 8.250 nan 0.000 0.485 32 S N 0.501 116.186 115.700 -0.025 0.000 2.614 32 S HA 0.029 4.497 4.470 -0.004 0.000 0.230 32 S C 0.065 174.669 174.600 0.006 0.000 0.952 32 S CA -0.403 57.791 58.200 -0.010 0.000 0.949 32 S CB 0.210 63.403 63.200 -0.012 0.000 0.786 32 S HN 0.102 nan 8.310 nan 0.000 0.478 33 Q N 0.359 120.157 119.800 -0.003 0.000 2.411 33 Q HA -0.242 4.096 4.340 -0.004 0.000 0.305 33 Q C 1.163 177.169 176.000 0.009 0.000 1.273 33 Q CA 1.135 56.938 55.803 0.001 0.000 0.895 33 Q CB -2.481 26.260 28.738 0.005 0.000 1.198 33 Q HN 1.336 nan 8.270 nan 0.000 0.470 34 G N -0.969 107.836 108.800 0.008 0.000 2.241 34 G HA2 -0.396 3.562 3.960 -0.004 0.000 0.244 34 G HA3 -0.396 3.562 3.960 -0.004 0.000 0.244 34 G C 0.973 175.898 174.900 0.042 0.000 0.998 34 G CA 0.532 45.641 45.100 0.016 0.000 0.621 34 G HN 0.375 nan 8.290 nan 0.000 0.519 35 K N -0.156 120.283 120.400 0.064 0.000 2.074 35 K HA 0.015 4.333 4.320 -0.004 0.000 0.209 35 K C 1.125 177.847 176.600 0.202 0.000 1.048 35 K CA 1.286 57.653 56.287 0.133 0.000 0.926 35 K CB -0.037 32.566 32.500 0.172 0.000 0.713 35 K HN 0.551 nan 8.250 nan 0.000 0.444 36 I N 0.158 120.808 120.570 0.135 0.000 2.562 36 I HA 0.208 4.376 4.170 -0.004 0.000 0.301 36 I C -0.531 175.622 176.117 0.061 0.000 1.003 36 I CA -0.657 60.723 61.300 0.134 0.000 1.127 36 I CB 2.046 40.081 38.000 0.059 0.000 1.304 36 I HN -0.027 nan 8.210 nan 0.000 0.446 37 E N 5.835 126.083 120.200 0.081 0.000 2.307 37 E HA 0.477 4.824 4.350 -0.004 0.000 0.280 37 E C -1.800 174.852 176.600 0.086 0.000 0.900 37 E CA -0.494 55.935 56.400 0.049 0.000 0.790 37 E CB 1.934 31.667 29.700 0.055 0.000 1.261 37 E HN 0.484 nan 8.360 nan 0.000 0.405 38 I N 2.957 123.555 120.570 0.047 0.000 2.382 38 I HA 0.275 4.443 4.170 -0.004 0.000 0.286 38 I C -0.073 176.115 176.117 0.118 0.000 1.002 38 I CA -0.416 60.953 61.300 0.116 0.000 1.135 38 I CB 1.949 39.975 38.000 0.042 0.000 1.288 38 I HN 0.326 nan 8.210 nan 0.000 0.448 39 S N 6.425 122.253 115.700 0.212 0.000 2.610 39 S HA 0.605 5.073 4.470 -0.004 0.000 0.273 39 S C -0.231 174.508 174.600 0.232 0.000 1.274 39 S CA -0.606 57.699 58.200 0.174 0.000 1.023 39 S CB 1.007 64.340 63.200 0.222 0.000 0.962 39 S HN 0.341 nan 8.310 nan 0.000 0.523 40 L N 2.608 123.842 121.223 0.019 0.000 2.307 40 L HA 0.447 4.785 4.340 -0.004 0.000 0.284 40 L C -1.306 175.538 176.870 -0.044 0.000 1.023 40 L CA -0.534 54.339 54.840 0.056 0.000 0.810 40 L CB 0.780 42.778 42.059 -0.100 0.000 1.231 40 L HN 0.734 nan 8.230 nan 0.000 0.423 41 Y N 3.465 123.868 120.300 0.172 0.000 2.837 41 Y HA 0.271 4.818 4.550 -0.004 0.000 0.356 41 Y C -2.074 173.930 175.900 0.174 0.000 1.035 41 Y CA -2.090 56.108 58.100 0.163 0.000 1.165 41 Y CB 0.697 39.246 38.460 0.149 0.000 1.147 41 Y HN 0.407 nan 8.280 nan 0.000 0.628 42 P HA 0.070 nan 4.420 nan 0.000 0.279 42 P C 0.109 177.496 177.300 0.145 0.000 1.282 42 P CA -0.109 63.119 63.100 0.213 0.000 0.788 42 P CB 1.107 32.895 31.700 0.147 0.000 1.139 43 S N -1.458 114.309 115.700 0.111 0.000 3.682 43 S HA -0.151 4.317 4.470 -0.004 0.000 0.354 43 S C 0.488 175.140 174.600 0.087 0.000 1.034 43 S CA 1.071 59.316 58.200 0.074 0.000 1.084 43 S CB -2.430 60.791 63.200 0.034 0.000 0.903 43 S HN 0.593 nan 8.310 nan 0.000 0.470 44 S N -1.083 114.683 115.700 0.110 0.000 3.587 44 S HA -0.296 4.172 4.470 -0.004 0.000 0.337 44 S C 1.301 175.963 174.600 0.104 0.000 1.119 44 S CA 1.286 59.546 58.200 0.100 0.000 0.976 44 S CB -0.930 62.312 63.200 0.069 0.000 0.922 44 S HN 0.819 nan 8.310 nan 0.000 0.503 45 Q N -0.431 119.452 119.800 0.139 0.000 2.170 45 Q HA -0.043 4.295 4.340 -0.004 0.000 0.203 45 Q C 1.796 177.875 176.000 0.131 0.000 0.976 45 Q CA 1.391 57.283 55.803 0.149 0.000 0.858 45 Q CB -0.091 28.781 28.738 0.223 0.000 0.907 45 Q HN 0.728 nan 8.270 nan 0.000 0.433 46 L N -1.355 119.940 121.223 0.119 0.000 2.640 46 L HA 0.296 4.634 4.340 -0.004 0.000 0.230 46 L C 0.777 177.673 176.870 0.044 0.000 1.123 46 L CA 0.081 54.957 54.840 0.060 0.000 0.900 46 L CB 0.749 42.816 42.059 0.013 0.000 1.146 46 L HN 0.177 nan 8.230 nan 0.000 0.484 47 G N -0.204 108.629 108.800 0.056 0.000 2.369 47 G HA2 -0.024 3.934 3.960 -0.004 0.000 0.295 47 G HA3 -0.024 3.934 3.960 -0.004 0.000 0.295 47 G C -1.728 173.201 174.900 0.048 0.000 1.298 47 G CA -0.389 44.736 45.100 0.042 0.000 0.940 47 G HN 0.019 nan 8.290 nan 0.000 0.536 48 D N -0.687 119.734 120.400 0.035 0.000 2.414 48 D HA 0.307 4.945 4.640 -0.004 0.000 0.251 48 D C 1.342 177.662 176.300 0.033 0.000 1.252 48 D CA 0.464 54.483 54.000 0.032 0.000 0.999 48 D CB 0.305 41.113 40.800 0.014 0.000 1.093 48 D HN 0.512 nan 8.370 nan 0.000 0.515 49 D N -0.046 120.371 120.400 0.027 0.000 2.172 49 D HA -0.283 4.355 4.640 -0.004 0.000 0.196 49 D C 1.783 178.083 176.300 0.001 0.000 0.999 49 D CA 1.574 55.586 54.000 0.020 0.000 0.856 49 D CB -0.235 40.563 40.800 -0.005 0.000 0.934 49 D HN 0.376 nan 8.370 nan 0.000 0.453 50 R N 0.088 120.581 120.500 -0.011 0.000 2.090 50 R HA 0.184 4.522 4.340 -0.004 0.000 0.228 50 R C 2.492 178.804 176.300 0.021 0.000 1.110 50 R CA 1.077 57.175 56.100 -0.004 0.000 0.973 50 R CB -0.310 29.973 30.300 -0.028 0.000 0.869 50 R HN 0.322 nan 8.270 nan 0.000 0.440 51 A N 1.028 123.857 122.820 0.015 0.000 1.898 51 A HA -0.119 4.198 4.320 -0.004 0.000 0.216 51 A C 2.139 179.730 177.584 0.012 0.000 1.181 51 A CA 1.135 53.182 52.037 0.016 0.000 0.620 51 A CB -0.318 18.692 19.000 0.015 0.000 0.819 51 A HN 0.156 nan 8.150 nan 0.000 0.442 52 M N -0.802 118.808 119.600 0.016 0.000 2.175 52 M HA -0.047 4.431 4.480 -0.004 0.000 0.264 52 M C 2.120 178.417 176.300 -0.005 0.000 1.063 52 M CA 1.143 56.449 55.300 0.010 0.000 1.119 52 M CB -0.418 32.204 32.600 0.037 0.000 1.377 52 M HN 0.373 nan 8.290 nan 0.000 0.415 53 L N 0.070 121.297 121.223 0.006 0.000 2.046 53 L HA -0.250 4.088 4.340 -0.004 0.000 0.208 53 L C 2.459 179.331 176.870 0.003 0.000 1.077 53 L CA 1.518 56.363 54.840 0.008 0.000 0.747 53 L CB -0.432 41.649 42.059 0.036 0.000 0.896 53 L HN 0.260 nan 8.230 nan 0.000 0.432 54 K N -0.488 119.923 120.400 0.019 0.000 2.026 54 K HA -0.220 4.098 4.320 -0.004 0.000 0.208 54 K C 2.111 178.704 176.600 -0.013 0.000 1.048 54 K CA 1.469 57.762 56.287 0.010 0.000 0.929 54 K CB -0.125 32.390 32.500 0.024 0.000 0.713 54 K HN 0.366 nan 8.250 nan 0.000 0.439 55 Q N 0.438 120.228 119.800 -0.017 0.000 2.226 55 Q HA -0.072 4.266 4.340 -0.004 0.000 0.204 55 Q C 2.038 178.007 176.000 -0.053 0.000 0.975 55 Q CA 0.827 56.610 55.803 -0.033 0.000 0.866 55 Q CB 0.040 28.756 28.738 -0.036 0.000 0.915 55 Q HN 0.291 nan 8.270 nan 0.000 0.440 56 L N 0.530 121.717 121.223 -0.060 0.000 2.093 56 L HA -0.171 4.167 4.340 -0.004 0.000 0.208 56 L C 2.439 179.264 176.870 -0.075 0.000 1.085 56 L CA 1.328 56.115 54.840 -0.088 0.000 0.755 56 L CB -0.485 41.516 42.059 -0.097 0.000 0.904 56 L HN 0.234 nan 8.230 nan 0.000 0.435 57 K N 0.823 121.190 120.400 -0.056 0.000 2.026 57 K HA -0.230 4.088 4.320 -0.004 0.000 0.208 57 K C 1.639 178.214 176.600 -0.042 0.000 1.048 57 K CA 2.006 58.262 56.287 -0.051 0.000 0.929 57 K CB -0.065 32.405 32.500 -0.050 0.000 0.713 57 K HN 0.341 nan 8.250 nan 0.000 0.439 58 D N -1.120 119.259 120.400 -0.035 0.000 2.371 58 D HA -0.030 4.608 4.640 -0.004 0.000 0.221 58 D C 1.090 177.371 176.300 -0.033 0.000 0.986 58 D CA 1.097 55.080 54.000 -0.028 0.000 0.899 58 D CB -0.011 40.776 40.800 -0.021 0.000 0.902 58 D HN 0.496 nan 8.370 nan 0.000 0.530 59 G N -0.175 108.598 108.800 -0.047 0.000 2.179 59 G HA2 -0.354 3.604 3.960 -0.004 0.000 0.260 59 G HA3 -0.354 3.604 3.960 -0.004 0.000 0.260 59 G C 1.112 175.982 174.900 -0.050 0.000 0.977 59 G CA 0.963 46.032 45.100 -0.052 0.000 0.641 59 G HN 0.768 nan 8.290 nan 0.000 0.533 60 S N -1.427 114.244 115.700 -0.047 0.000 2.527 60 S HA 0.546 5.013 4.470 -0.004 0.000 0.222 60 S C 0.644 175.205 174.600 -0.065 0.000 0.985 60 S CA 1.004 59.176 58.200 -0.046 0.000 0.921 60 S CB 0.469 63.646 63.200 -0.038 0.000 0.772 60 S HN 1.307 nan 8.310 nan 0.000 0.529 61 L N 1.073 122.250 121.223 -0.078 0.000 2.386 61 L HA 0.563 4.901 4.340 -0.004 0.000 0.271 61 L C -0.151 176.641 176.870 -0.130 0.000 0.993 61 L CA -0.247 54.538 54.840 -0.092 0.000 0.819 61 L CB 1.830 43.839 42.059 -0.083 0.000 1.294 61 L HN -0.117 nan 8.230 nan 0.000 0.414 62 D N 3.412 123.736 120.400 -0.127 0.000 2.197 62 D HA 0.072 4.710 4.640 -0.004 0.000 0.212 62 D C -0.264 175.631 176.300 -0.676 0.000 0.963 62 D CA 1.616 55.424 54.000 -0.320 0.000 0.864 62 D CB 0.302 41.020 40.800 -0.136 0.000 1.009 62 D HN 0.304 nan 8.370 nan 0.000 0.479 63 F N -0.522 119.264 119.950 -0.274 0.000 2.593 63 F HA 0.465 4.990 4.527 -0.004 0.000 0.320 63 F C 0.403 175.757 175.800 -0.743 0.000 1.060 63 F CA -0.660 56.937 58.000 -0.673 0.000 0.940 63 F CB 2.545 40.800 39.000 -1.242 0.000 1.268 63 F HN -0.403 nan 8.300 nan 0.000 0.475 64 T N 0.643 114.862 114.554 -0.558 0.000 2.769 64 T HA 0.573 4.921 4.350 -0.004 0.000 0.306 64 T C -1.830 172.737 174.700 -0.222 0.000 1.400 64 T CA -0.539 61.385 62.100 -0.292 0.000 1.007 64 T CB 0.787 69.623 68.868 -0.054 0.000 1.392 64 T HN 0.226 nan 8.240 nan 0.000 0.500 65 F N 1.499 121.522 119.950 0.122 0.000 2.432 65 F HA 0.852 5.377 4.527 -0.003 0.000 0.329 65 F C 0.623 176.434 175.800 0.020 0.000 1.076 65 F CA -0.694 57.338 58.000 0.054 0.000 1.018 65 F CB 1.801 40.849 39.000 0.080 0.000 1.201 65 F HN 0.727 nan 8.300 nan 0.000 0.489 66 A N 2.035 125.005 122.820 0.249 0.000 2.555 66 A HA 0.508 4.826 4.320 -0.004 0.000 0.297 66 A C -0.987 176.651 177.584 0.091 0.000 1.060 66 A CA -0.907 51.197 52.037 0.113 0.000 0.710 66 A CB 1.023 20.071 19.000 0.081 0.000 1.282 66 A HN 0.675 nan 8.150 nan 0.000 0.399 67 E N 0.829 121.038 120.200 0.014 0.000 2.349 67 E HA 0.322 4.670 4.350 -0.004 0.000 0.262 67 E C 0.447 177.092 176.600 0.075 0.000 1.088 67 E CA -0.204 56.189 56.400 -0.012 0.000 0.899 67 E CB 1.048 30.717 29.700 -0.051 0.000 1.044 67 E HN 0.574 nan 8.360 nan 0.000 0.420 68 S N 1.002 116.657 115.700 -0.075 0.000 2.406 68 S HA -0.109 4.358 4.470 -0.004 0.000 0.228 68 S C 1.817 176.421 174.600 0.007 0.000 1.020 68 S CA 0.916 58.989 58.200 -0.211 0.000 0.965 68 S CB -0.030 62.532 63.200 -1.063 0.000 0.798 68 S HN 0.635 nan 8.310 nan 0.000 0.488 69 A N 1.701 124.547 122.820 0.044 0.000 2.070 69 A HA -0.065 4.252 4.320 -0.004 0.000 0.220 69 A C 2.008 179.703 177.584 0.185 0.000 1.159 69 A CA 1.399 53.576 52.037 0.234 0.000 0.656 69 A CB -0.434 18.674 19.000 0.180 0.000 0.800 69 A HN 0.287 nan 8.150 nan 0.000 0.453 70 R N -0.769 119.783 120.500 0.086 0.000 2.189 70 R HA -0.002 4.336 4.340 -0.004 0.000 0.223 70 R C 0.927 177.142 176.300 -0.142 0.000 1.092 70 R CA 1.013 57.072 56.100 -0.068 0.000 0.989 70 R CB -0.994 29.205 30.300 -0.169 0.000 0.876 70 R HN 0.490 nan 8.270 nan 0.000 0.457 71 F N 1.310 121.342 119.950 0.138 0.000 2.771 71 F HA -0.055 4.470 4.527 -0.004 0.000 0.299 71 F C 2.052 177.986 175.800 0.224 0.000 1.177 71 F CA 0.929 59.089 58.000 0.267 0.000 1.450 71 F CB -0.217 38.985 39.000 0.336 0.000 1.114 71 F HN 0.266 nan 8.300 nan 0.000 0.587 72 Q N -0.521 119.433 119.800 0.258 0.000 2.369 72 Q HA -0.141 4.197 4.340 -0.004 0.000 0.206 72 Q C 1.565 177.560 176.000 -0.009 0.000 0.963 72 Q CA 0.886 56.807 55.803 0.198 0.000 0.894 72 Q CB -0.340 28.516 28.738 0.196 0.000 0.965 72 Q HN 0.299 nan 8.270 nan 0.000 0.475 73 L N -0.109 120.977 121.223 -0.228 0.000 2.265 73 L HA -0.065 4.273 4.340 -0.004 0.000 0.215 73 L C 1.427 177.867 176.870 -0.717 0.000 1.117 73 L CA 1.552 56.079 54.840 -0.521 0.000 0.782 73 L CB -0.766 40.811 42.059 -0.803 0.000 0.914 73 L HN 0.253 nan 8.230 nan 0.000 0.441 74 F N -2.674 117.149 119.950 -0.213 0.000 2.419 74 F HA 0.134 4.658 4.527 -0.004 0.000 0.283 74 F C 0.299 175.708 175.800 -0.653 0.000 1.044 74 F CA -0.434 57.219 58.000 -0.580 0.000 1.376 74 F CB -0.255 38.187 39.000 -0.930 0.000 1.131 74 F HN -0.177 nan 8.300 nan 0.000 0.585 75 Y N 0.042 120.536 120.300 0.323 0.000 2.447 75 Y HA 0.408 4.956 4.550 -0.004 0.000 0.325 75 Y C -2.065 173.969 175.900 0.224 0.000 0.976 75 Y CA -3.487 54.764 58.100 0.252 0.000 1.280 75 Y CB 0.430 39.060 38.460 0.283 0.000 1.104 75 Y HN -0.154 nan 8.280 nan 0.000 0.486 76 P HA -0.237 nan 4.420 nan 0.000 0.217 76 P C 1.463 178.911 177.300 0.247 0.000 1.148 76 P CA 1.774 64.980 63.100 0.177 0.000 0.828 76 P CB 0.396 32.143 31.700 0.078 0.000 0.783 77 E N 0.265 120.596 120.200 0.219 0.000 2.265 77 E HA -0.171 4.177 4.350 -0.004 0.000 0.196 77 E C 1.721 178.529 176.600 0.348 0.000 0.996 77 E CA 1.527 58.073 56.400 0.244 0.000 0.832 77 E CB -1.124 28.625 29.700 0.083 0.000 0.756 77 E HN 0.169 nan 8.360 nan 0.000 0.491 78 A N 1.549 124.653 122.820 0.473 0.000 2.125 78 A HA 0.128 4.446 4.320 -0.004 0.000 0.219 78 A C 2.355 180.232 177.584 0.490 0.000 1.156 78 A CA 1.302 53.715 52.037 0.628 0.000 0.671 78 A CB -0.509 18.913 19.000 0.704 0.000 0.794 78 A HN 0.398 nan 8.150 nan 0.000 0.459 79 A N -0.652 122.375 122.820 0.344 0.000 2.239 79 A HA 0.153 4.471 4.320 -0.004 0.000 0.209 79 A C 1.974 179.547 177.584 -0.018 0.000 1.171 79 A CA 1.035 53.205 52.037 0.222 0.000 0.768 79 A CB -0.783 18.358 19.000 0.234 0.000 0.790 79 A HN 0.630 nan 8.150 nan 0.000 0.478 80 V N -1.026 118.750 119.914 -0.229 0.000 2.453 80 V HA -0.259 3.859 4.120 -0.004 0.000 0.252 80 V C 2.060 177.942 176.094 -0.354 0.000 1.068 80 V CA 2.250 64.188 62.300 -0.604 0.000 1.070 80 V CB -0.781 30.599 31.823 -0.739 0.000 0.664 80 V HN 0.610 nan 8.190 nan 0.000 0.461 81 F N 0.609 120.525 119.950 -0.057 0.000 2.269 81 F HA 0.043 4.568 4.527 -0.003 0.000 0.301 81 F C 2.092 177.886 175.800 -0.011 0.000 1.082 81 F CA 1.337 59.340 58.000 0.005 0.000 1.360 81 F CB -0.489 38.563 39.000 0.086 0.000 1.041 81 F HN 0.279 nan 8.300 nan 0.000 0.512 82 A N -0.911 122.006 122.820 0.161 0.000 2.470 82 A HA 0.312 4.630 4.320 -0.004 0.000 0.251 82 A C 0.291 177.929 177.584 0.091 0.000 1.245 82 A CA -0.183 51.917 52.037 0.105 0.000 0.932 82 A CB -0.239 18.829 19.000 0.114 0.000 1.037 82 A HN 0.009 nan 8.150 nan 0.000 0.522 83 L N 1.494 122.738 121.223 0.035 0.000 2.462 83 L HA 0.286 4.624 4.340 -0.004 0.000 0.272 83 L C -2.428 174.564 176.870 0.202 0.000 1.166 83 L CA -1.978 52.936 54.840 0.123 0.000 0.880 83 L CB 0.256 42.256 42.059 -0.099 0.000 1.142 83 L HN 0.012 nan 8.230 nan 0.000 0.473 84 P HA 0.030 nan 4.420 nan 0.000 0.263 84 P C -0.656 176.891 177.300 0.411 0.000 1.195 84 P CA 0.326 63.576 63.100 0.250 0.000 0.762 84 P CB 0.059 31.999 31.700 0.400 0.000 0.799 85 Y N 0.160 120.586 120.300 0.210 0.000 4.907 85 Y HA -0.265 4.283 4.550 -0.003 0.000 0.246 85 Y C 1.589 177.575 175.900 0.143 0.000 0.968 85 Y CA 0.384 58.602 58.100 0.197 0.000 1.961 85 Y CB -2.588 36.029 38.460 0.262 0.000 1.487 85 Y HN 0.134 nan 8.280 nan 0.000 0.575 86 V N 0.032 120.028 119.914 0.137 0.000 2.488 86 V HA -0.122 3.996 4.120 -0.004 0.000 0.246 86 V C 1.239 177.313 176.094 -0.033 0.000 1.046 86 V CA 1.415 63.685 62.300 -0.050 0.000 1.053 86 V CB -0.030 31.660 31.823 -0.221 0.000 0.679 86 V HN 0.200 nan 8.190 nan 0.000 0.458 87 I N 0.759 121.330 120.570 0.002 0.000 2.313 87 I HA 0.237 4.405 4.170 -0.004 0.000 0.286 87 I C 1.321 177.463 176.117 0.041 0.000 1.091 87 I CA 0.258 61.577 61.300 0.031 0.000 1.216 87 I CB 0.504 38.552 38.000 0.080 0.000 1.434 87 I HN 0.116 nan 8.210 nan 0.000 0.487 88 S N 5.337 121.072 115.700 0.058 0.000 2.382 88 S HA -0.123 4.345 4.470 -0.004 0.000 0.228 88 S C 0.770 175.409 174.600 0.064 0.000 1.027 88 S CA 1.419 59.665 58.200 0.078 0.000 0.991 88 S CB -0.202 63.047 63.200 0.082 0.000 0.823 88 S HN 0.893 nan 8.310 nan 0.000 0.469 89 N N -1.626 117.112 118.700 0.064 0.000 3.344 89 N HA 0.201 4.938 4.740 -0.004 0.000 0.296 89 N C -0.096 175.481 175.510 0.111 0.000 1.571 89 N CA -0.836 52.258 53.050 0.073 0.000 0.844 89 N CB -0.087 38.426 38.487 0.044 0.000 1.718 89 N HN -0.083 nan 8.380 nan 0.000 0.589 90 Y N -0.048 120.227 120.300 -0.042 0.000 2.395 90 Y HA 0.192 4.740 4.550 -0.004 0.000 0.293 90 Y C 1.779 177.688 175.900 0.014 0.000 1.123 90 Y CA 1.507 59.596 58.100 -0.019 0.000 1.227 90 Y CB -0.307 38.033 38.460 -0.201 0.000 1.012 90 Y HN 0.747 nan 8.280 nan 0.000 0.552 91 N N -0.131 118.508 118.700 -0.101 0.000 2.166 91 N HA -0.170 4.568 4.740 -0.004 0.000 0.186 91 N C 1.668 177.116 175.510 -0.102 0.000 1.019 91 N CA 1.690 54.655 53.050 -0.142 0.000 0.856 91 N CB -0.072 38.385 38.487 -0.051 0.000 0.993 91 N HN 0.301 nan 8.380 nan 0.000 0.426 92 V N 1.669 121.560 119.914 -0.037 0.000 2.343 92 V HA -0.189 3.929 4.120 -0.004 0.000 0.247 92 V C 2.651 178.757 176.094 0.021 0.000 1.051 92 V CA 1.857 64.156 62.300 -0.002 0.000 1.036 92 V CB -1.016 30.819 31.823 0.020 0.000 0.654 92 V HN 0.430 nan 8.190 nan 0.000 0.451 93 A N -0.872 121.962 122.820 0.023 0.000 1.972 93 A HA -0.255 4.063 4.320 -0.004 0.000 0.219 93 A C 2.189 179.796 177.584 0.039 0.000 1.169 93 A CA 1.816 53.918 52.037 0.108 0.000 0.635 93 A CB -0.340 18.760 19.000 0.167 0.000 0.810 93 A HN 0.669 nan 8.150 nan 0.000 0.446 94 Q N -0.579 119.150 119.800 -0.119 0.000 2.089 94 Q HA -0.038 4.300 4.340 -0.004 0.000 0.195 94 Q C 1.920 178.001 176.000 0.135 0.000 0.963 94 Q CA 0.999 56.803 55.803 0.003 0.000 0.834 94 Q CB -0.139 28.498 28.738 -0.167 0.000 0.906 94 Q HN 0.532 nan 8.270 nan 0.000 0.452 95 K N 0.943 121.374 120.400 0.050 0.000 2.057 95 K HA -0.052 4.266 4.320 -0.004 0.000 0.206 95 K C 2.181 178.827 176.600 0.078 0.000 1.050 95 K CA 1.061 57.388 56.287 0.066 0.000 0.935 95 K CB -0.253 32.261 32.500 0.023 0.000 0.715 95 K HN 0.115 nan 8.250 nan 0.000 0.439 96 A N 1.889 124.759 122.820 0.083 0.000 1.892 96 A HA -0.204 4.114 4.320 -0.004 0.000 0.218 96 A C 2.209 179.887 177.584 0.157 0.000 1.188 96 A CA 1.552 53.660 52.037 0.119 0.000 0.631 96 A CB -0.640 18.441 19.000 0.135 0.000 0.822 96 A HN 0.230 nan 8.150 nan 0.000 0.447 97 L N -2.303 118.990 121.223 0.117 0.000 2.044 97 L HA 0.067 4.405 4.340 -0.004 0.000 0.205 97 L C 2.019 178.678 176.870 -0.351 0.000 1.075 97 L CA 1.947 56.684 54.840 -0.172 0.000 0.747 97 L CB -0.477 41.260 42.059 -0.538 0.000 0.903 97 L HN 0.343 nan 8.230 nan 0.000 0.435 98 F N -1.126 118.819 119.950 -0.008 0.000 2.505 98 F HA 0.156 4.681 4.527 -0.004 0.000 0.289 98 F C 1.036 176.818 175.800 -0.030 0.000 1.101 98 F CA 0.093 58.070 58.000 -0.037 0.000 1.446 98 F CB -0.049 38.926 39.000 -0.042 0.000 1.123 98 F HN 0.033 nan 8.300 nan 0.000 0.564 99 D N 0.300 120.787 120.400 0.144 0.000 2.755 99 D HA 0.175 4.813 4.640 -0.004 0.000 0.257 99 D C -0.008 176.322 176.300 0.050 0.000 1.291 99 D CA 0.382 54.431 54.000 0.081 0.000 0.836 99 D CB 0.141 40.981 40.800 0.066 0.000 1.059 99 D HN 0.156 nan 8.370 nan 0.000 0.486 100 T N -5.063 109.515 114.554 0.040 0.000 2.883 100 T HA 0.543 4.891 4.350 -0.004 0.000 0.301 100 T C 1.137 175.850 174.700 0.022 0.000 1.158 100 T CA -0.537 61.589 62.100 0.042 0.000 1.007 100 T CB 1.851 70.771 68.868 0.087 0.000 1.186 100 T HN -0.098 nan 8.240 nan 0.000 0.499 101 E N 0.939 121.158 120.200 0.033 0.000 2.051 101 E HA -0.038 4.310 4.350 -0.004 0.000 0.192 101 E C 1.575 178.187 176.600 0.020 0.000 0.991 101 E CA 1.792 58.202 56.400 0.017 0.000 0.799 101 E CB -1.056 28.658 29.700 0.023 0.000 0.748 101 E HN 0.751 nan 8.360 nan 0.000 0.449 102 F N 1.740 121.657 119.950 -0.055 0.000 2.063 102 F HA -0.100 4.425 4.527 -0.003 0.000 0.298 102 F C 2.412 178.176 175.800 -0.062 0.000 1.105 102 F CA 2.783 60.744 58.000 -0.065 0.000 1.215 102 F CB -0.711 38.240 39.000 -0.082 0.000 0.972 102 F HN 0.212 nan 8.300 nan 0.000 0.483 103 G N -0.180 108.345 108.800 -0.459 0.000 2.404 103 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.213 103 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.213 103 G C 1.686 176.362 174.900 -0.374 0.000 1.189 103 G CA 0.569 45.342 45.100 -0.544 0.000 0.796 103 G HN 0.364 nan 8.290 nan 0.000 0.532 104 K N 0.197 120.474 120.400 -0.205 0.000 2.127 104 K HA -0.234 4.084 4.320 -0.004 0.000 0.212 104 K C 2.065 178.553 176.600 -0.187 0.000 1.050 104 K CA 1.847 58.049 56.287 -0.143 0.000 0.929 104 K CB -0.185 32.275 32.500 -0.066 0.000 0.715 104 K HN 0.378 nan 8.250 nan 0.000 0.457 105 D N 0.384 120.648 120.400 -0.227 0.000 2.194 105 D HA -0.066 4.572 4.640 -0.004 0.000 0.204 105 D C 1.746 177.854 176.300 -0.320 0.000 0.964 105 D CA 0.326 54.190 54.000 -0.226 0.000 0.846 105 D CB 0.180 40.875 40.800 -0.175 0.000 0.962 105 D HN 0.078 nan 8.370 nan 0.000 0.490 106 L N 0.169 121.123 121.223 -0.448 0.000 2.179 106 L HA 0.011 4.349 4.340 -0.004 0.000 0.208 106 L C 1.950 178.564 176.870 -0.425 0.000 1.096 106 L CA 0.696 55.233 54.840 -0.504 0.000 0.779 106 L CB -0.147 41.535 42.059 -0.628 0.000 0.922 106 L HN 0.159 nan 8.230 nan 0.000 0.443 107 I N 0.140 120.483 120.570 -0.379 0.000 2.226 107 I HA -0.336 3.832 4.170 -0.004 0.000 0.245 107 I C 2.446 178.433 176.117 -0.217 0.000 1.100 107 I CA 1.318 62.438 61.300 -0.301 0.000 1.374 107 I CB -0.235 37.621 38.000 -0.239 0.000 1.057 107 I HN 0.189 nan 8.210 nan 0.000 0.413 108 K N 0.758 121.042 120.400 -0.193 0.000 2.147 108 K HA -0.179 4.139 4.320 -0.004 0.000 0.205 108 K C 2.114 178.623 176.600 -0.151 0.000 1.049 108 K CA 1.320 57.520 56.287 -0.145 0.000 0.936 108 K CB 0.015 32.440 32.500 -0.125 0.000 0.722 108 K HN 0.248 nan 8.250 nan 0.000 0.446 109 K N 0.260 120.530 120.400 -0.217 0.000 2.031 109 K HA -0.038 4.279 4.320 -0.004 0.000 0.205 109 K C 2.072 178.622 176.600 -0.084 0.000 1.049 109 K CA 1.130 57.300 56.287 -0.196 0.000 0.939 109 K CB -0.062 32.142 32.500 -0.494 0.000 0.717 109 K HN 0.041 nan 8.250 nan 0.000 0.438 110 M N 1.198 120.719 119.600 -0.132 0.000 2.116 110 M HA -0.298 4.179 4.480 -0.004 0.000 0.255 110 M C 1.755 178.006 176.300 -0.082 0.000 1.075 110 M CA 1.868 57.102 55.300 -0.111 0.000 1.087 110 M CB -0.145 32.303 32.600 -0.254 0.000 1.340 110 M HN 0.145 nan 8.290 nan 0.000 0.402 111 D N -0.416 119.927 120.400 -0.095 0.000 2.121 111 D HA -0.099 4.539 4.640 -0.004 0.000 0.209 111 D C 1.700 177.968 176.300 -0.053 0.000 0.981 111 D CA 1.615 55.571 54.000 -0.073 0.000 0.875 111 D CB -0.078 40.678 40.800 -0.072 0.000 1.016 111 D HN 0.201 nan 8.370 nan 0.000 0.452 112 K N -0.097 120.273 120.400 -0.050 0.000 2.044 112 K HA -0.145 4.173 4.320 -0.004 0.000 0.210 112 K C 1.686 178.272 176.600 -0.023 0.000 1.049 112 K CA 1.859 58.126 56.287 -0.033 0.000 0.927 112 K CB -0.054 32.426 32.500 -0.033 0.000 0.713 112 K HN 0.245 nan 8.250 nan 0.000 0.443 113 D N -0.033 120.359 120.400 -0.014 0.000 2.201 113 D HA 0.009 4.647 4.640 -0.004 0.000 0.209 113 D C 1.543 177.803 176.300 -0.068 0.000 0.961 113 D CA 0.912 54.908 54.000 -0.006 0.000 0.861 113 D CB 0.140 40.987 40.800 0.078 0.000 0.997 113 D HN 0.105 nan 8.370 nan 0.000 0.486 114 L N -0.392 120.777 121.223 -0.090 0.000 2.640 114 L HA 0.352 4.690 4.340 -0.004 0.000 0.230 114 L C 0.897 177.712 176.870 -0.091 0.000 1.123 114 L CA -0.033 54.716 54.840 -0.152 0.000 0.900 114 L CB 0.171 42.100 42.059 -0.216 0.000 1.146 114 L HN 0.031 nan 8.230 nan 0.000 0.484 115 G N 1.465 110.225 108.800 -0.066 0.000 2.338 115 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.296 115 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.296 115 G C -0.300 174.562 174.900 -0.063 0.000 1.040 115 G CA 0.233 45.299 45.100 -0.056 0.000 1.004 115 G HN 0.162 nan 8.290 nan 0.000 0.509 116 V N 0.008 119.882 119.914 -0.066 0.000 2.668 116 V HA 0.578 4.696 4.120 -0.004 0.000 0.304 116 V C 0.214 176.249 176.094 -0.099 0.000 1.071 116 V CA -0.426 61.830 62.300 -0.073 0.000 0.894 116 V CB 2.348 34.161 31.823 -0.016 0.000 1.008 116 V HN 0.364 nan 8.190 nan 0.000 0.425 117 T N 6.176 120.642 114.554 -0.146 0.000 2.733 117 T HA 0.405 4.753 4.350 -0.004 0.000 0.294 117 T C -0.361 174.234 174.700 -0.174 0.000 0.956 117 T CA -0.218 61.762 62.100 -0.200 0.000 0.987 117 T CB 0.941 69.590 68.868 -0.365 0.000 0.920 117 T HN 0.383 nan 8.240 nan 0.000 0.470 118 L N 5.530 126.680 121.223 -0.122 0.000 2.369 118 L HA 0.313 4.651 4.340 -0.004 0.000 0.279 118 L C 0.551 177.405 176.870 -0.026 0.000 1.108 118 L CA 0.053 54.861 54.840 -0.054 0.000 0.852 118 L CB -0.330 41.697 42.059 -0.054 0.000 1.169 118 L HN 0.713 nan 8.230 nan 0.000 0.452 119 L N 3.247 124.469 121.223 -0.002 0.000 2.221 119 L HA 0.232 4.570 4.340 -0.004 0.000 0.202 119 L C 0.624 177.517 176.870 0.038 0.000 1.074 119 L CA 0.655 55.489 54.840 -0.011 0.000 0.795 119 L CB -0.188 41.865 42.059 -0.010 0.000 0.960 119 L HN 0.839 nan 8.230 nan 0.000 0.458 120 S N -1.796 113.976 115.700 0.119 0.000 2.595 120 S HA 0.349 4.817 4.470 -0.004 0.000 0.270 120 S C -1.170 173.607 174.600 0.295 0.000 1.145 120 S CA -0.894 57.389 58.200 0.138 0.000 0.825 120 S CB 2.212 65.371 63.200 -0.069 0.000 1.107 120 S HN 0.114 nan 8.310 nan 0.000 0.461 121 Q N 0.605 120.596 119.800 0.319 0.000 2.342 121 Q HA 0.773 5.111 4.340 -0.004 0.000 0.267 121 Q C -1.031 175.141 176.000 0.287 0.000 1.038 121 Q CA -0.942 55.056 55.803 0.325 0.000 0.832 121 Q CB 1.876 30.864 28.738 0.417 0.000 1.323 121 Q HN 1.145 nan 8.270 nan 0.000 0.448 122 A N 2.771 125.687 122.820 0.160 0.000 2.430 122 A HA 0.483 4.801 4.320 -0.004 0.000 0.300 122 A C -1.983 175.532 177.584 -0.115 0.000 1.124 122 A CA -0.599 51.431 52.037 -0.012 0.000 0.766 122 A CB 0.955 19.691 19.000 -0.439 0.000 1.328 122 A HN 0.786 nan 8.150 nan 0.000 0.424 123 Y N 0.925 120.892 120.300 -0.555 0.000 2.359 123 Y HA 0.393 4.940 4.550 -0.004 0.000 0.334 123 Y C 0.545 176.073 175.900 -0.621 0.000 1.058 123 Y CA -0.019 57.622 58.100 -0.764 0.000 1.244 123 Y CB 0.940 38.705 38.460 -1.159 0.000 1.187 123 Y HN 0.723 nan 8.280 nan 0.000 0.510 124 N N 3.118 121.067 118.700 -1.252 0.000 2.238 124 N HA 0.357 5.094 4.740 -0.004 0.000 0.235 124 N C -0.741 173.746 175.510 -1.704 0.000 1.209 124 N CA 0.628 52.634 53.050 -1.740 0.000 0.879 124 N CB 0.556 38.518 38.487 -0.875 0.000 1.136 124 N HN 1.033 nan 8.380 nan 0.000 0.517 125 G N -0.502 107.237 108.800 -1.767 0.000 2.675 125 G HA2 -0.149 3.809 3.960 -0.004 0.000 0.686 125 G HA3 -0.149 3.809 3.960 -0.004 0.000 0.686 125 G C -0.799 173.830 174.900 -0.451 0.000 1.215 125 G CA -0.726 43.816 45.100 -0.930 0.000 0.777 125 G HN 0.070 nan 8.290 nan 0.000 0.638 126 T N 1.857 116.337 114.554 -0.122 0.000 2.902 126 T HA 0.650 4.998 4.350 -0.004 0.000 0.283 126 T C 0.721 175.355 174.700 -0.111 0.000 1.009 126 T CA -0.637 61.422 62.100 -0.069 0.000 1.051 126 T CB 1.262 70.159 68.868 0.048 0.000 0.999 126 T HN 0.658 nan 8.240 nan 0.000 0.474 127 R N 2.282 122.628 120.500 -0.257 0.000 2.340 127 R HA 0.405 4.743 4.340 -0.004 0.000 0.300 127 R C 0.110 176.238 176.300 -0.288 0.000 1.069 127 R CA -0.637 55.288 56.100 -0.293 0.000 0.984 127 R CB 0.524 30.545 30.300 -0.465 0.000 1.003 127 R HN 0.513 nan 8.270 nan 0.000 0.459 128 Q N 0.757 120.590 119.800 0.055 0.000 2.587 128 Q HA 0.424 4.761 4.340 -0.004 0.000 0.293 128 Q C -0.812 175.358 176.000 0.284 0.000 1.083 128 Q CA -0.753 55.159 55.803 0.183 0.000 0.792 128 Q CB 2.405 31.231 28.738 0.146 0.000 1.484 128 Q HN 0.472 nan 8.270 nan 0.000 0.446 129 T N 1.490 116.189 114.554 0.241 0.000 2.815 129 T HA 0.463 4.811 4.350 -0.004 0.000 0.289 129 T C -0.270 174.519 174.700 0.149 0.000 1.000 129 T CA -0.620 61.607 62.100 0.212 0.000 0.958 129 T CB 0.982 69.992 68.868 0.237 0.000 0.944 129 T HN 0.635 nan 8.240 nan 0.000 0.442 130 T N 0.521 115.143 114.554 0.114 0.000 2.907 130 T HA 0.819 5.167 4.350 -0.004 0.000 0.284 130 T C -0.068 174.667 174.700 0.057 0.000 1.004 130 T CA -0.736 61.413 62.100 0.082 0.000 1.063 130 T CB 1.194 70.085 68.868 0.039 0.000 0.992 130 T HN 0.619 nan 8.240 nan 0.000 0.483 131 S N 1.193 116.952 115.700 0.099 0.000 2.596 131 S HA 0.384 4.852 4.470 -0.004 0.000 0.270 131 S C 0.419 175.120 174.600 0.169 0.000 1.155 131 S CA -0.895 57.352 58.200 0.078 0.000 0.827 131 S CB 1.262 64.487 63.200 0.042 0.000 1.130 131 S HN 0.804 nan 8.310 nan 0.000 0.467 132 N N 0.439 119.199 118.700 0.099 0.000 2.494 132 N HA -0.016 4.722 4.740 -0.004 0.000 0.182 132 N C 0.338 175.994 175.510 0.242 0.000 1.076 132 N CA 0.265 53.403 53.050 0.148 0.000 0.908 132 N CB -0.348 38.164 38.487 0.041 0.000 0.967 132 N HN 0.842 nan 8.380 nan 0.000 0.449 133 R N -1.899 118.619 120.500 0.030 0.000 2.774 133 R HA 0.769 5.107 4.340 -0.004 0.000 0.272 133 R C -1.287 174.468 176.300 -0.910 0.000 1.000 133 R CA -1.000 54.840 56.100 -0.433 0.000 0.906 133 R CB 1.016 31.172 30.300 -0.240 0.000 1.227 133 R HN -0.074 nan 8.270 nan 0.000 0.468 134 A N 2.213 124.134 122.820 -1.498 0.000 2.477 134 A HA 0.356 4.674 4.320 -0.004 0.000 0.246 134 A C 0.023 177.384 177.584 -0.372 0.000 1.078 134 A CA -0.489 50.919 52.037 -1.049 0.000 0.770 134 A CB -0.121 18.418 19.000 -0.768 0.000 1.011 134 A HN 0.621 nan 8.150 nan 0.000 0.494 135 I N 3.008 123.484 120.570 -0.157 0.000 2.310 135 I HA 0.146 4.314 4.170 -0.004 0.000 0.287 135 I C 0.459 176.591 176.117 0.025 0.000 1.073 135 I CA -0.032 61.259 61.300 -0.016 0.000 1.216 135 I CB 0.617 38.665 38.000 0.080 0.000 1.415 135 I HN 0.786 nan 8.210 nan 0.000 0.480 136 N N 2.332 121.042 118.700 0.018 0.000 2.402 136 N HA -0.004 4.734 4.740 -0.004 0.000 0.174 136 N C 0.350 175.921 175.510 0.102 0.000 1.027 136 N CA 0.342 53.423 53.050 0.052 0.000 0.891 136 N CB 0.396 38.898 38.487 0.026 0.000 1.016 136 N HN 0.694 nan 8.380 nan 0.000 0.439 137 S N -1.519 114.255 115.700 0.123 0.000 2.776 137 S HA 0.300 4.768 4.470 -0.004 0.000 0.292 137 S C 0.498 175.224 174.600 0.210 0.000 1.187 137 S CA -0.851 57.467 58.200 0.196 0.000 0.834 137 S CB 0.463 63.727 63.200 0.107 0.000 1.199 137 S HN 0.026 nan 8.310 nan 0.000 0.514 138 I N 0.827 121.468 120.570 0.119 0.000 2.614 138 I HA 0.017 4.185 4.170 -0.004 0.000 0.258 138 I C 2.355 178.353 176.117 -0.197 0.000 1.189 138 I CA 1.376 62.487 61.300 -0.315 0.000 1.462 138 I CB -0.509 37.100 38.000 -0.651 0.000 1.092 138 I HN 0.828 nan 8.210 nan 0.000 0.442 139 A N 0.044 122.809 122.820 -0.092 0.000 2.015 139 A HA -0.191 4.127 4.320 -0.004 0.000 0.219 139 A C 1.828 179.368 177.584 -0.073 0.000 1.163 139 A CA 1.626 53.613 52.037 -0.084 0.000 0.646 139 A CB -0.474 18.494 19.000 -0.053 0.000 0.806 139 A HN 0.440 nan 8.150 nan 0.000 0.448 140 D N -0.256 120.116 120.400 -0.048 0.000 2.264 140 D HA -0.113 4.525 4.640 -0.004 0.000 0.208 140 D C 1.672 177.934 176.300 -0.063 0.000 0.966 140 D CA 0.811 54.781 54.000 -0.050 0.000 0.864 140 D CB -0.241 40.540 40.800 -0.031 0.000 0.933 140 D HN 0.273 nan 8.370 nan 0.000 0.499 141 M N 0.609 120.161 119.600 -0.080 0.000 2.279 141 M HA -0.075 4.403 4.480 -0.004 0.000 0.264 141 M C 1.009 177.232 176.300 -0.127 0.000 1.062 141 M CA 0.566 55.800 55.300 -0.111 0.000 1.099 141 M CB -0.867 31.616 32.600 -0.195 0.000 1.394 141 M HN -0.138 nan 8.290 nan 0.000 0.426 142 K N 0.515 120.842 120.400 -0.121 0.000 2.412 142 K HA 0.234 4.552 4.320 -0.004 0.000 0.284 142 K C 0.981 177.525 176.600 -0.093 0.000 1.046 142 K CA 0.849 57.069 56.287 -0.112 0.000 0.999 142 K CB 0.111 32.551 32.500 -0.101 0.000 0.941 142 K HN 0.457 nan 8.250 nan 0.000 0.474 143 G N 3.266 112.011 108.800 -0.093 0.000 2.254 143 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.225 143 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.225 143 G C -0.235 174.617 174.900 -0.079 0.000 1.003 143 G CA -0.080 44.973 45.100 -0.079 0.000 0.622 143 G HN 0.560 nan 8.290 nan 0.000 0.507 144 L N 2.116 123.287 121.223 -0.087 0.000 2.410 144 L HA 0.463 4.800 4.340 -0.004 0.000 0.273 144 L C 0.698 177.518 176.870 -0.084 0.000 1.144 144 L CA 0.027 54.819 54.840 -0.080 0.000 0.863 144 L CB 0.469 42.481 42.059 -0.079 0.000 1.140 144 L HN 0.107 nan 8.230 nan 0.000 0.463 145 K N 5.891 126.248 120.400 -0.072 0.000 2.220 145 K HA 0.177 4.495 4.320 -0.004 0.000 0.283 145 K C -0.891 175.667 176.600 -0.070 0.000 1.098 145 K CA -0.478 55.767 56.287 -0.071 0.000 0.928 145 K CB 0.328 32.791 32.500 -0.061 0.000 1.214 145 K HN 0.371 nan 8.250 nan 0.000 0.442 146 L N 4.352 125.529 121.223 -0.077 0.000 2.255 146 L HA 0.208 4.546 4.340 -0.004 0.000 0.289 146 L C -0.098 176.745 176.870 -0.044 0.000 1.046 146 L CA -0.490 54.312 54.840 -0.065 0.000 0.816 146 L CB 0.594 42.599 42.059 -0.090 0.000 1.197 146 L HN 0.363 nan 8.230 nan 0.000 0.427 147 R N 5.125 125.605 120.500 -0.033 0.000 2.389 147 R HA 0.596 4.934 4.340 -0.004 0.000 0.295 147 R C -1.285 175.038 176.300 0.038 0.000 1.075 147 R CA -0.188 55.908 56.100 -0.007 0.000 1.005 147 R CB 0.674 30.962 30.300 -0.020 0.000 0.987 147 R HN 0.461 nan 8.270 nan 0.000 0.452 148 V N 1.370 121.314 119.914 0.049 0.000 2.962 148 V HA 0.749 4.867 4.120 -0.004 0.000 0.313 148 V C -2.427 173.710 176.094 0.072 0.000 1.099 148 V CA -2.803 59.544 62.300 0.078 0.000 0.971 148 V CB 1.803 33.666 31.823 0.067 0.000 1.028 148 V HN 0.870 nan 8.190 nan 0.000 0.430 149 P HA 0.155 nan 4.420 nan 0.000 0.274 149 P C -0.650 176.677 177.300 0.044 0.000 1.260 149 P CA -0.170 62.961 63.100 0.051 0.000 0.793 149 P CB 0.433 32.144 31.700 0.018 0.000 1.048 150 N N -0.416 118.306 118.700 0.037 0.000 2.807 150 N HA 0.396 5.133 4.740 -0.004 0.000 0.259 150 N C -1.068 174.462 175.510 0.034 0.000 1.149 150 N CA -0.210 52.859 53.050 0.032 0.000 1.042 150 N CB -0.503 38.002 38.487 0.029 0.000 1.367 150 N HN 0.410 nan 8.380 nan 0.000 0.516 151 A N 1.257 124.102 122.820 0.042 0.000 2.459 151 A HA 0.642 4.960 4.320 -0.004 0.000 0.296 151 A C 0.751 178.376 177.584 0.068 0.000 1.039 151 A CA -0.527 51.542 52.037 0.054 0.000 0.698 151 A CB 0.945 19.976 19.000 0.051 0.000 1.261 151 A HN 0.488 nan 8.150 nan 0.000 0.405 152 A N 1.551 124.426 122.820 0.092 0.000 1.903 152 A HA -0.139 4.178 4.320 -0.004 0.000 0.219 152 A C 2.179 179.819 177.584 0.093 0.000 1.191 152 A CA 3.108 55.217 52.037 0.119 0.000 0.638 152 A CB -1.005 18.117 19.000 0.203 0.000 0.823 152 A HN 1.216 nan 8.150 nan 0.000 0.451 153 T N -0.433 114.213 114.554 0.154 0.000 2.777 153 T HA -0.127 4.221 4.350 -0.004 0.000 0.266 153 T C 1.904 176.670 174.700 0.110 0.000 1.040 153 T CA 1.596 63.794 62.100 0.164 0.000 1.141 153 T CB -0.531 68.469 68.868 0.220 0.000 0.868 153 T HN 0.601 nan 8.240 nan 0.000 0.444 154 N N 1.014 119.784 118.700 0.117 0.000 2.080 154 N HA -0.022 4.716 4.740 -0.004 0.000 0.189 154 N C 2.035 177.612 175.510 0.113 0.000 1.036 154 N CA 1.191 54.334 53.050 0.156 0.000 0.846 154 N CB -0.484 38.078 38.487 0.126 0.000 1.015 154 N HN 0.360 nan 8.380 nan 0.000 0.423 155 L N 1.330 122.574 121.223 0.034 0.000 2.043 155 L HA -0.175 4.163 4.340 -0.004 0.000 0.212 155 L C 2.588 179.402 176.870 -0.094 0.000 1.075 155 L CA 1.345 56.166 54.840 -0.031 0.000 0.752 155 L CB -0.534 41.505 42.059 -0.032 0.000 0.891 155 L HN 0.143 nan 8.230 nan 0.000 0.432 156 A N -1.028 121.699 122.820 -0.155 0.000 1.933 156 A HA -0.262 4.056 4.320 -0.004 0.000 0.218 156 A C 2.180 179.773 177.584 0.014 0.000 1.175 156 A CA 1.512 53.394 52.037 -0.259 0.000 0.628 156 A CB -0.780 17.508 19.000 -1.186 0.000 0.814 156 A HN 0.484 nan 8.150 nan 0.000 0.444 157 Y N 0.759 121.033 120.300 -0.044 0.000 2.070 157 Y HA -0.091 4.457 4.550 -0.003 0.000 0.279 157 Y C 2.673 178.575 175.900 0.004 0.000 1.134 157 Y CA 1.367 59.496 58.100 0.048 0.000 1.113 157 Y CB -1.028 37.466 38.460 0.057 0.000 0.981 157 Y HN 0.281 nan 8.280 nan 0.000 0.487 158 A N 0.597 123.186 122.820 -0.387 0.000 1.948 158 A HA -0.299 4.018 4.320 -0.004 0.000 0.220 158 A C 2.367 179.744 177.584 -0.346 0.000 1.177 158 A CA 2.352 54.123 52.037 -0.443 0.000 0.636 158 A CB -0.931 17.934 19.000 -0.225 0.000 0.815 158 A HN 0.616 nan 8.150 nan 0.000 0.449 159 K N -1.817 118.409 120.400 -0.290 0.000 1.984 159 K HA -0.139 4.179 4.320 -0.004 0.000 0.209 159 K C 1.755 178.105 176.600 -0.417 0.000 1.046 159 K CA 1.664 57.720 56.287 -0.385 0.000 0.934 159 K CB -0.354 31.826 32.500 -0.534 0.000 0.717 159 K HN 0.469 nan 8.250 nan 0.000 0.438 160 Y N 0.509 120.700 120.300 -0.182 0.000 2.516 160 Y HA -0.070 4.478 4.550 -0.004 0.000 0.291 160 Y C 1.882 177.668 175.900 -0.190 0.000 1.131 160 Y CA 0.711 58.720 58.100 -0.152 0.000 1.281 160 Y CB 0.151 38.544 38.460 -0.111 0.000 1.013 160 Y HN 0.046 nan 8.280 nan 0.000 0.554 161 V N -3.376 116.445 119.914 -0.154 0.000 3.461 161 V HA 0.377 4.495 4.120 -0.004 0.000 0.267 161 V C 1.633 177.540 176.094 -0.311 0.000 1.186 161 V CA 1.052 63.173 62.300 -0.298 0.000 1.154 161 V CB -0.472 31.119 31.823 -0.387 0.000 0.802 161 V HN 0.441 nan 8.190 nan 0.000 0.474 162 G N -0.684 107.966 108.800 -0.250 0.000 2.179 162 G HA2 -0.027 3.931 3.960 -0.004 0.000 0.220 162 G HA3 -0.027 3.931 3.960 -0.004 0.000 0.220 162 G C 0.419 175.196 174.900 -0.205 0.000 0.990 162 G CA 0.100 45.071 45.100 -0.214 0.000 0.646 162 G HN 1.464 nan 8.290 nan 0.000 0.517 163 A N -0.001 122.677 122.820 -0.237 0.000 2.267 163 A HA 0.757 5.075 4.320 -0.004 0.000 0.271 163 A C 0.762 178.237 177.584 -0.181 0.000 1.131 163 A CA 0.797 52.711 52.037 -0.205 0.000 0.818 163 A CB 0.495 19.351 19.000 -0.240 0.000 1.118 163 A HN 1.114 nan 8.150 nan 0.000 0.501 164 S N 2.168 117.780 115.700 -0.146 0.000 2.532 164 S HA 0.473 4.940 4.470 -0.004 0.000 0.318 164 S C -2.746 171.786 174.600 -0.114 0.000 1.083 164 S CA -0.962 57.164 58.200 -0.124 0.000 1.131 164 S CB 0.698 63.840 63.200 -0.098 0.000 0.973 164 S HN 0.492 nan 8.310 nan 0.000 0.468 165 P HA 0.258 nan 4.420 nan 0.000 0.271 165 P C -0.539 176.723 177.300 -0.064 0.000 1.216 165 P CA -0.226 62.817 63.100 -0.095 0.000 0.776 165 P CB 0.463 32.102 31.700 -0.102 0.000 0.881 166 T N 4.049 118.577 114.554 -0.044 0.000 3.198 166 T HA 0.273 4.621 4.350 -0.004 0.000 0.352 166 T C -2.639 172.056 174.700 -0.008 0.000 1.197 166 T CA -1.331 60.751 62.100 -0.031 0.000 1.427 166 T CB 0.517 69.362 68.868 -0.038 0.000 0.983 166 T HN 0.303 nan 8.240 nan 0.000 0.560 167 P HA 0.325 nan 4.420 nan 0.000 0.268 167 P C -0.482 176.833 177.300 0.024 0.000 1.204 167 P CA -0.295 62.817 63.100 0.019 0.000 0.768 167 P CB 0.661 32.370 31.700 0.016 0.000 0.842 168 M N 0.815 120.442 119.600 0.045 0.000 2.682 168 M HA 0.715 5.192 4.480 -0.004 0.000 0.272 168 M C -1.361 174.993 176.300 0.090 0.000 1.232 168 M CA -1.248 54.083 55.300 0.051 0.000 0.849 168 M CB 1.919 34.540 32.600 0.034 0.000 1.695 168 M HN 0.192 nan 8.290 nan 0.000 0.481 169 A N 1.327 124.199 122.820 0.087 0.000 2.511 169 A HA 0.273 4.591 4.320 -0.004 0.000 0.242 169 A C 0.334 178.030 177.584 0.187 0.000 1.069 169 A CA -0.249 51.861 52.037 0.122 0.000 0.763 169 A CB -0.315 18.737 19.000 0.088 0.000 1.001 169 A HN 0.850 nan 8.150 nan 0.000 0.498 170 F N 3.070 123.061 119.950 0.068 0.000 2.154 170 F HA -0.221 4.304 4.527 -0.004 0.000 0.301 170 F C 2.535 178.415 175.800 0.134 0.000 1.087 170 F CA 2.425 60.490 58.000 0.108 0.000 1.274 170 F CB -0.346 38.717 39.000 0.104 0.000 1.009 170 F HN 0.600 nan 8.300 nan 0.000 0.485 171 S N -0.885 114.846 115.700 0.051 0.000 2.453 171 S HA -0.123 4.345 4.470 -0.004 0.000 0.231 171 S C 1.585 176.178 174.600 -0.013 0.000 1.005 171 S CA 1.023 59.197 58.200 -0.044 0.000 0.949 171 S CB -0.648 62.557 63.200 0.008 0.000 0.774 171 S HN 0.617 nan 8.310 nan 0.000 0.510 172 E N 0.740 120.955 120.200 0.025 0.000 2.481 172 E HA 0.089 4.437 4.350 -0.004 0.000 0.195 172 E C 1.504 178.121 176.600 0.027 0.000 1.047 172 E CA 0.269 56.687 56.400 0.031 0.000 0.867 172 E CB -0.013 29.706 29.700 0.033 0.000 0.858 172 E HN 0.398 nan 8.360 nan 0.000 0.513 173 V N 0.655 120.578 119.914 0.016 0.000 2.548 173 V HA -0.247 3.871 4.120 -0.004 0.000 0.249 173 V C 1.917 177.980 176.094 -0.053 0.000 1.055 173 V CA 1.489 63.762 62.300 -0.045 0.000 1.065 173 V CB -0.514 31.274 31.823 -0.058 0.000 0.681 173 V HN 0.336 nan 8.190 nan 0.000 0.462 174 Y N 0.662 120.972 120.300 0.016 0.000 2.070 174 Y HA -0.285 4.263 4.550 -0.004 0.000 0.280 174 Y C 2.511 178.398 175.900 -0.022 0.000 1.148 174 Y CA 2.279 60.421 58.100 0.070 0.000 1.125 174 Y CB -0.216 38.293 38.460 0.082 0.000 0.975 174 Y HN 0.086 nan 8.280 nan 0.000 0.492 175 L N -0.341 121.014 121.223 0.221 0.000 2.156 175 L HA -0.081 4.257 4.340 -0.004 0.000 0.208 175 L C 2.870 179.733 176.870 -0.013 0.000 1.095 175 L CA 1.095 56.006 54.840 0.119 0.000 0.770 175 L CB -2.171 39.963 42.059 0.126 0.000 0.914 175 L HN 0.632 nan 8.230 nan 0.000 0.439 176 A N -0.618 122.182 122.820 -0.035 0.000 1.933 176 A HA -0.152 4.166 4.320 -0.004 0.000 0.218 176 A C 2.281 179.796 177.584 -0.113 0.000 1.175 176 A CA 1.727 53.725 52.037 -0.065 0.000 0.628 176 A CB -0.421 18.542 19.000 -0.063 0.000 0.814 176 A HN 0.529 nan 8.150 nan 0.000 0.444 177 L N -1.346 119.765 121.223 -0.187 0.000 2.044 177 L HA -0.181 4.156 4.340 -0.004 0.000 0.205 177 L C 2.875 179.619 176.870 -0.210 0.000 1.075 177 L CA 1.600 56.298 54.840 -0.236 0.000 0.747 177 L CB -0.694 41.144 42.059 -0.370 0.000 0.903 177 L HN 0.559 nan 8.230 nan 0.000 0.435 178 Q N 0.242 119.886 119.800 -0.259 0.000 2.077 178 Q HA -0.248 4.090 4.340 -0.004 0.000 0.206 178 Q C 1.791 177.735 176.000 -0.092 0.000 0.989 178 Q CA 2.586 58.273 55.803 -0.194 0.000 0.853 178 Q CB -0.024 28.617 28.738 -0.161 0.000 0.907 178 Q HN 0.565 nan 8.270 nan 0.000 0.418 179 T N -3.456 111.058 114.554 -0.067 0.000 3.122 179 T HA 0.185 4.533 4.350 -0.004 0.000 0.250 179 T C -0.097 174.577 174.700 -0.043 0.000 1.067 179 T CA 0.370 62.446 62.100 -0.039 0.000 0.966 179 T CB -0.272 68.584 68.868 -0.020 0.000 1.002 179 T HN 0.555 nan 8.240 nan 0.000 0.542 180 N N 0.554 119.217 118.700 -0.060 0.000 2.725 180 N HA -0.221 4.517 4.740 -0.004 0.000 0.249 180 N C 1.045 176.525 175.510 -0.048 0.000 1.103 180 N CA 0.480 53.496 53.050 -0.055 0.000 0.707 180 N CB -1.290 37.173 38.487 -0.040 0.000 1.043 180 N HN 0.631 nan 8.380 nan 0.000 0.553 181 A N -0.825 121.966 122.820 -0.049 0.000 1.930 181 A HA 0.156 4.474 4.320 -0.004 0.000 0.217 181 A C 0.915 178.470 177.584 -0.050 0.000 1.175 181 A CA 1.270 53.282 52.037 -0.042 0.000 0.627 181 A CB 0.513 19.492 19.000 -0.035 0.000 0.815 181 A HN 0.148 nan 8.150 nan 0.000 0.443 182 V N -0.090 119.785 119.914 -0.064 0.000 2.769 182 V HA 0.272 4.389 4.120 -0.004 0.000 0.312 182 V C -0.006 176.037 176.094 -0.083 0.000 1.061 182 V CA -0.598 61.658 62.300 -0.073 0.000 0.931 182 V CB 1.918 33.693 31.823 -0.081 0.000 1.010 182 V HN 0.379 nan 8.190 nan 0.000 0.433 183 D N 1.880 122.235 120.400 -0.075 0.000 2.259 183 D HA 0.225 4.863 4.640 -0.004 0.000 0.216 183 D C 0.680 176.938 176.300 -0.069 0.000 0.961 183 D CA 1.282 55.242 54.000 -0.066 0.000 0.878 183 D CB 1.014 41.780 40.800 -0.057 0.000 1.009 183 D HN 0.718 nan 8.370 nan 0.000 0.490 184 G N -0.337 108.418 108.800 -0.075 0.000 2.788 184 G HA2 0.530 4.488 3.960 -0.004 0.000 0.293 184 G HA3 0.530 4.488 3.960 -0.004 0.000 0.293 184 G C -1.577 173.267 174.900 -0.093 0.000 1.392 184 G CA -0.526 44.529 45.100 -0.075 0.000 0.810 184 G HN 0.099 nan 8.290 nan 0.000 0.508 185 Q N -1.205 118.551 119.800 -0.074 0.000 2.565 185 Q HA 0.704 5.042 4.340 -0.004 0.000 0.294 185 Q C -1.094 174.955 176.000 0.081 0.000 1.005 185 Q CA -0.978 54.804 55.803 -0.034 0.000 0.771 185 Q CB 2.155 30.793 28.738 -0.167 0.000 1.486 185 Q HN 0.627 nan 8.270 nan 0.000 0.422 186 E N 1.072 121.365 120.200 0.154 0.000 2.369 186 E HA 0.733 5.081 4.350 -0.004 0.000 0.270 186 E C -1.306 175.433 176.600 0.232 0.000 0.909 186 E CA -0.648 55.896 56.400 0.240 0.000 0.775 186 E CB 2.125 32.032 29.700 0.345 0.000 1.270 186 E HN 0.849 nan 8.360 nan 0.000 0.445 187 N N 0.677 119.505 118.700 0.214 0.000 5.297 187 N HA 0.142 4.880 4.740 -0.004 0.000 0.192 187 N C -3.067 172.523 175.510 0.133 0.000 1.119 187 N CA -0.747 52.399 53.050 0.160 0.000 0.829 187 N CB 1.320 39.957 38.487 0.250 0.000 1.577 187 N HN 0.297 nan 8.380 nan 0.000 0.541 188 P HA 0.095 nan 4.420 nan 0.000 0.268 188 P C 0.560 177.962 177.300 0.169 0.000 1.208 188 P CA -0.130 63.020 63.100 0.084 0.000 0.777 188 P CB 0.532 32.256 31.700 0.040 0.000 0.875 189 L N 1.194 122.537 121.223 0.199 0.000 2.191 189 L HA -0.222 4.116 4.340 -0.004 0.000 0.212 189 L C 2.235 179.295 176.870 0.317 0.000 1.103 189 L CA 1.799 56.832 54.840 0.321 0.000 0.769 189 L CB -1.016 41.238 42.059 0.324 0.000 0.908 189 L HN 0.442 nan 8.230 nan 0.000 0.438 190 A N 0.224 123.153 122.820 0.181 0.000 1.969 190 A HA -0.090 4.227 4.320 -0.004 0.000 0.218 190 A C 2.571 180.231 177.584 0.126 0.000 1.169 190 A CA 1.550 53.655 52.037 0.114 0.000 0.635 190 A CB -0.447 18.581 19.000 0.046 0.000 0.810 190 A HN 0.393 nan 8.150 nan 0.000 0.445 191 A N -0.393 122.518 122.820 0.152 0.000 1.873 191 A HA 0.025 4.343 4.320 -0.004 0.000 0.215 191 A C 2.175 179.802 177.584 0.071 0.000 1.186 191 A CA 1.609 53.745 52.037 0.163 0.000 0.616 191 A CB -1.029 18.131 19.000 0.267 0.000 0.823 191 A HN 0.399 nan 8.150 nan 0.000 0.442 192 V N 0.395 120.430 119.914 0.201 0.000 2.317 192 V HA -0.384 3.734 4.120 -0.004 0.000 0.251 192 V C 2.763 178.932 176.094 0.124 0.000 1.065 192 V CA 2.607 65.009 62.300 0.171 0.000 1.049 192 V CB -0.864 31.036 31.823 0.128 0.000 0.651 192 V HN 0.806 nan 8.190 nan 0.000 0.450 193 Q N -0.404 119.609 119.800 0.354 0.000 2.062 193 Q HA -0.120 4.218 4.340 -0.004 0.000 0.196 193 Q C 2.308 178.432 176.000 0.208 0.000 0.967 193 Q CA 1.513 57.621 55.803 0.508 0.000 0.832 193 Q CB -0.255 28.698 28.738 0.359 0.000 0.899 193 Q HN 0.595 nan 8.270 nan 0.000 0.442 194 A N 0.666 123.519 122.820 0.055 0.000 1.940 194 A HA -0.189 4.129 4.320 -0.004 0.000 0.219 194 A C 1.889 179.386 177.584 -0.145 0.000 1.176 194 A CA 1.534 53.554 52.037 -0.028 0.000 0.631 194 A CB -0.297 18.702 19.000 -0.002 0.000 0.814 194 A HN 0.414 nan 8.150 nan 0.000 0.446 195 Q N -1.512 118.071 119.800 -0.361 0.000 2.282 195 Q HA 0.159 4.497 4.340 -0.004 0.000 0.206 195 Q C -0.192 175.469 176.000 -0.564 0.000 0.878 195 Q CA 0.317 55.728 55.803 -0.653 0.000 0.944 195 Q CB 0.384 28.314 28.738 -1.347 0.000 1.100 195 Q HN 0.713 nan 8.270 nan 0.000 0.509 196 K N -0.355 119.789 120.400 -0.427 0.000 3.251 196 K HA -0.165 4.153 4.320 -0.004 0.000 0.282 196 K C 0.162 176.494 176.600 -0.446 0.000 1.201 196 K CA 0.146 56.107 56.287 -0.543 0.000 0.827 196 K CB -1.410 30.927 32.500 -0.271 0.000 1.286 196 K HN 0.065 nan 8.250 nan 0.000 0.503 197 F N -0.113 119.658 119.950 -0.299 0.000 2.234 197 F HA -0.135 4.391 4.527 -0.003 0.000 0.299 197 F C 2.298 177.933 175.800 -0.276 0.000 1.087 197 F CA 1.364 59.219 58.000 -0.243 0.000 1.340 197 F CB -1.049 37.877 39.000 -0.122 0.000 1.031 197 F HN 0.344 nan 8.300 nan 0.000 0.500 198 Y N 0.134 120.436 120.300 0.003 0.000 2.298 198 Y HA -0.206 4.342 4.550 -0.004 0.000 0.287 198 Y C 1.833 177.719 175.900 -0.024 0.000 1.164 198 Y CA 1.167 59.208 58.100 -0.098 0.000 1.229 198 Y CB -1.743 36.644 38.460 -0.121 0.000 0.977 198 Y HN 0.179 nan 8.280 nan 0.000 0.538 199 E N 0.438 120.513 120.200 -0.208 0.000 2.150 199 E HA -0.086 4.262 4.350 -0.004 0.000 0.193 199 E C 1.684 178.235 176.600 -0.081 0.000 0.985 199 E CA 1.767 58.133 56.400 -0.057 0.000 0.814 199 E CB -0.030 29.649 29.700 -0.035 0.000 0.752 199 E HN 0.585 nan 8.360 nan 0.000 0.466 200 V N -2.046 117.759 119.914 -0.182 0.000 3.276 200 V HA 0.217 4.335 4.120 -0.004 0.000 0.319 200 V C -0.152 175.844 176.094 -0.164 0.000 1.427 200 V CA -0.389 61.764 62.300 -0.244 0.000 1.102 200 V CB 0.437 31.939 31.823 -0.535 0.000 1.020 200 V HN -0.059 nan 8.190 nan 0.000 0.456 201 Q N 0.724 120.465 119.800 -0.098 0.000 2.275 201 Q HA 0.504 4.842 4.340 -0.004 0.000 0.266 201 Q C -0.328 175.638 176.000 -0.056 0.000 1.002 201 Q CA -0.367 55.404 55.803 -0.054 0.000 0.761 201 Q CB 2.560 31.270 28.738 -0.046 0.000 1.255 201 Q HN 0.092 nan 8.270 nan 0.000 0.446 202 K N 1.064 121.414 120.400 -0.082 0.000 2.426 202 K HA 0.232 4.550 4.320 -0.004 0.000 0.193 202 K C -0.144 176.095 176.600 -0.602 0.000 1.028 202 K CA 0.466 56.550 56.287 -0.338 0.000 1.047 202 K CB 0.408 32.640 32.500 -0.447 0.000 0.821 202 K HN 0.347 nan 8.250 nan 0.000 0.513 203 F N 0.049 119.997 119.950 -0.002 0.000 2.556 203 F HA 0.362 4.887 4.527 -0.004 0.000 0.314 203 F C -0.518 175.287 175.800 0.008 0.000 1.106 203 F CA -1.361 56.643 58.000 0.007 0.000 0.911 203 F CB 1.571 40.575 39.000 0.006 0.000 1.190 203 F HN -0.325 nan 8.300 nan 0.000 0.448 204 L N 3.276 124.617 121.223 0.197 0.000 2.372 204 L HA 0.878 5.216 4.340 -0.004 0.000 0.274 204 L C -0.868 176.068 176.870 0.110 0.000 0.988 204 L CA -0.611 54.312 54.840 0.140 0.000 0.833 204 L CB 1.266 43.406 42.059 0.135 0.000 1.236 204 L HN 0.671 nan 8.230 nan 0.000 0.410 205 A N 6.194 129.076 122.820 0.103 0.000 2.260 205 A HA 0.617 4.935 4.320 -0.004 0.000 0.314 205 A C -0.136 177.480 177.584 0.053 0.000 1.257 205 A CA -0.637 51.434 52.037 0.056 0.000 0.871 205 A CB 0.412 19.460 19.000 0.079 0.000 1.166 205 A HN 0.654 nan 8.150 nan 0.000 0.522 206 M N 4.110 123.708 119.600 -0.002 0.000 2.869 206 M HA 0.074 4.552 4.480 -0.004 0.000 0.299 206 M C 1.294 177.613 176.300 0.031 0.000 1.508 206 M CA 0.405 55.730 55.300 0.042 0.000 1.551 206 M CB -1.007 31.635 32.600 0.069 0.000 1.384 206 M HN 0.844 nan 8.290 nan 0.000 0.491 207 T N -2.319 112.271 114.554 0.061 0.000 3.044 207 T HA 0.068 4.416 4.350 -0.004 0.000 0.250 207 T C 0.834 175.579 174.700 0.075 0.000 1.081 207 T CA -0.108 62.020 62.100 0.047 0.000 1.040 207 T CB -0.009 68.965 68.868 0.178 0.000 0.962 207 T HN 0.571 nan 8.240 nan 0.000 0.506 208 N N 2.376 121.070 118.700 -0.010 0.000 2.708 208 N HA -0.201 4.537 4.740 -0.004 0.000 0.249 208 N C 0.721 175.993 175.510 -0.396 0.000 1.097 208 N CA 1.238 54.218 53.050 -0.115 0.000 0.710 208 N CB -1.574 36.921 38.487 0.012 0.000 1.032 208 N HN 0.882 nan 8.380 nan 0.000 0.551 209 H N -1.140 117.582 119.070 -0.580 0.000 2.384 209 H HA 0.203 4.757 4.556 -0.003 0.000 0.300 209 H C 0.644 175.564 175.328 -0.680 0.000 1.057 209 H CA 0.467 55.854 56.048 -1.100 0.000 1.370 209 H CB 0.404 29.414 29.762 -1.253 0.000 1.417 209 H HN 0.279 nan 8.280 nan 0.000 0.527 210 I N 1.313 121.428 120.570 -0.759 0.000 2.545 210 I HA 0.275 4.443 4.170 -0.004 0.000 0.292 210 I C -1.010 174.930 176.117 -0.295 0.000 1.040 210 I CA -0.928 60.143 61.300 -0.382 0.000 1.068 210 I CB 3.273 41.125 38.000 -0.248 0.000 1.251 210 I HN 0.053 nan 8.210 nan 0.000 0.424 211 L N 6.194 127.338 121.223 -0.132 0.000 2.322 211 L HA 0.549 4.887 4.340 -0.004 0.000 0.281 211 L C -0.985 175.855 176.870 -0.051 0.000 1.014 211 L CA -0.240 54.571 54.840 -0.049 0.000 0.815 211 L CB 1.234 43.340 42.059 0.078 0.000 1.247 211 L HN 0.616 nan 8.230 nan 0.000 0.421 212 N N 3.011 121.623 118.700 -0.146 0.000 2.443 212 N HA 0.401 5.138 4.740 -0.004 0.000 0.295 212 N C -1.483 173.885 175.510 -0.237 0.000 1.076 212 N CA -0.875 52.060 53.050 -0.192 0.000 0.919 212 N CB 1.303 39.634 38.487 -0.261 0.000 1.176 212 N HN 0.591 nan 8.380 nan 0.000 0.487 213 D N 0.491 120.795 120.400 -0.160 0.000 2.525 213 D HA 0.387 5.025 4.640 -0.004 0.000 0.249 213 D C -0.912 175.261 176.300 -0.211 0.000 1.072 213 D CA -0.568 53.349 54.000 -0.139 0.000 1.067 213 D CB 1.282 42.104 40.800 0.036 0.000 1.282 213 D HN 0.280 nan 8.370 nan 0.000 0.587 214 Q N -0.348 119.325 119.800 -0.212 0.000 2.271 214 Q HA 0.501 4.839 4.340 -0.004 0.000 0.268 214 Q C -1.459 174.517 176.000 -0.041 0.000 1.021 214 Q CA -0.397 55.274 55.803 -0.221 0.000 0.802 214 Q CB 1.843 30.272 28.738 -0.515 0.000 1.282 214 Q HN 0.478 nan 8.270 nan 0.000 0.431 215 L N 3.668 124.943 121.223 0.086 0.000 2.289 215 L HA 0.466 4.804 4.340 -0.004 0.000 0.285 215 L C -0.653 176.366 176.870 0.248 0.000 1.049 215 L CA -0.872 54.077 54.840 0.181 0.000 0.804 215 L CB 0.759 42.905 42.059 0.144 0.000 1.195 215 L HN 0.676 nan 8.230 nan 0.000 0.428 216 Y N 4.391 124.794 120.300 0.172 0.000 2.539 216 Y HA 0.355 4.902 4.550 -0.004 0.000 0.352 216 Y C 0.046 175.931 175.900 -0.026 0.000 1.004 216 Y CA -0.190 57.946 58.100 0.059 0.000 1.278 216 Y CB 0.376 38.807 38.460 -0.049 0.000 1.136 216 Y HN 0.348 nan 8.280 nan 0.000 0.528 217 L N 4.532 125.764 121.223 0.014 0.000 2.346 217 L HA 0.696 5.034 4.340 -0.004 0.000 0.276 217 L C -0.641 176.165 176.870 -0.107 0.000 1.006 217 L CA -1.090 53.731 54.840 -0.032 0.000 0.817 217 L CB 1.883 43.936 42.059 -0.010 0.000 1.272 217 L HN 0.295 nan 8.230 nan 0.000 0.421 218 V N 1.741 121.546 119.914 -0.182 0.000 2.715 218 V HA 0.444 4.562 4.120 -0.004 0.000 0.310 218 V C 0.071 175.972 176.094 -0.322 0.000 1.054 218 V CA -0.343 61.706 62.300 -0.419 0.000 0.928 218 V CB 2.385 33.977 31.823 -0.386 0.000 1.007 218 V HN 0.834 nan 8.190 nan 0.000 0.437 219 S N 4.172 119.654 115.700 -0.363 0.000 2.549 219 S HA 0.139 4.606 4.470 -0.004 0.000 0.283 219 S C 1.121 175.647 174.600 -0.124 0.000 1.320 219 S CA -0.125 57.951 58.200 -0.208 0.000 1.058 219 S CB 0.355 63.439 63.200 -0.194 0.000 0.882 219 S HN 0.864 nan 8.310 nan 0.000 0.498 220 N N 2.529 121.186 118.700 -0.071 0.000 2.223 220 N HA -0.121 4.617 4.740 -0.004 0.000 0.185 220 N C 2.053 177.567 175.510 0.006 0.000 1.016 220 N CA 1.359 54.405 53.050 -0.007 0.000 0.863 220 N CB -0.561 37.917 38.487 -0.014 0.000 0.983 220 N HN 0.855 nan 8.380 nan 0.000 0.429 221 E N -0.279 119.906 120.200 -0.025 0.000 2.153 221 E HA -0.118 4.229 4.350 -0.004 0.000 0.194 221 E C 1.691 178.284 176.600 -0.013 0.000 0.988 221 E CA 1.574 57.964 56.400 -0.018 0.000 0.811 221 E CB -1.195 28.489 29.700 -0.026 0.000 0.746 221 E HN 0.433 nan 8.360 nan 0.000 0.466 222 T N -0.663 113.869 114.554 -0.037 0.000 2.781 222 T HA 0.041 4.389 4.350 -0.004 0.000 0.252 222 T C 1.487 176.180 174.700 -0.012 0.000 1.039 222 T CA 1.062 63.137 62.100 -0.041 0.000 1.147 222 T CB -0.721 68.062 68.868 -0.142 0.000 0.865 222 T HN 0.444 nan 8.240 nan 0.000 0.423 223 Y N 2.274 122.496 120.300 -0.130 0.000 2.165 223 Y HA -0.135 4.412 4.550 -0.004 0.000 0.286 223 Y C 2.133 177.996 175.900 -0.062 0.000 1.155 223 Y CA 1.455 59.499 58.100 -0.092 0.000 1.164 223 Y CB -0.088 38.325 38.460 -0.080 0.000 0.978 223 Y HN 0.107 nan 8.280 nan 0.000 0.513 224 K N -0.672 119.728 120.400 -0.001 0.000 2.314 224 K HA -0.057 4.261 4.320 -0.004 0.000 0.198 224 K C 1.817 178.376 176.600 -0.068 0.000 1.045 224 K CA 0.654 56.905 56.287 -0.061 0.000 0.988 224 K CB 0.036 32.546 32.500 0.016 0.000 0.783 224 K HN 0.226 nan 8.250 nan 0.000 0.484 225 E N 1.129 121.306 120.200 -0.038 0.000 2.204 225 E HA -0.049 4.299 4.350 -0.004 0.000 0.194 225 E C 0.514 177.093 176.600 -0.035 0.000 0.989 225 E CA 0.485 56.880 56.400 -0.008 0.000 0.824 225 E CB -0.002 29.722 29.700 0.040 0.000 0.756 225 E HN 0.279 nan 8.360 nan 0.000 0.477 226 L N 2.316 123.449 121.223 -0.150 0.000 2.456 226 L HA 0.071 4.409 4.340 -0.004 0.000 0.272 226 L C -2.041 174.707 176.870 -0.204 0.000 1.189 226 L CA -1.636 53.044 54.840 -0.266 0.000 0.846 226 L CB -0.106 41.727 42.059 -0.377 0.000 1.111 226 L HN -0.175 nan 8.230 nan 0.000 0.475 227 P HA 0.014 nan 4.420 nan 0.000 0.266 227 P C 0.676 177.889 177.300 -0.145 0.000 1.193 227 P CA 0.333 63.370 63.100 -0.106 0.000 0.770 227 P CB 0.563 32.230 31.700 -0.054 0.000 0.836 228 E N 2.930 123.064 120.200 -0.110 0.000 2.097 228 E HA -0.286 4.062 4.350 -0.004 0.000 0.196 228 E C 1.414 177.959 176.600 -0.091 0.000 1.000 228 E CA 2.054 58.389 56.400 -0.108 0.000 0.804 228 E CB -1.458 28.203 29.700 -0.064 0.000 0.740 228 E HN 0.749 nan 8.360 nan 0.000 0.454 229 D N -0.127 120.233 120.400 -0.067 0.000 2.178 229 D HA -0.102 4.536 4.640 -0.004 0.000 0.201 229 D C 1.808 178.073 176.300 -0.057 0.000 0.980 229 D CA 1.112 55.084 54.000 -0.047 0.000 0.842 229 D CB -0.247 40.535 40.800 -0.030 0.000 0.948 229 D HN 0.371 nan 8.370 nan 0.000 0.472 230 L N 0.401 121.567 121.223 -0.094 0.000 2.307 230 L HA 0.088 4.426 4.340 -0.004 0.000 0.211 230 L C 2.660 179.460 176.870 -0.117 0.000 1.099 230 L CA 0.812 55.586 54.840 -0.109 0.000 0.816 230 L CB -0.861 41.096 42.059 -0.169 0.000 0.952 230 L HN -0.020 nan 8.230 nan 0.000 0.455 231 Q N -0.423 119.251 119.800 -0.210 0.000 2.077 231 Q HA -0.296 4.042 4.340 -0.004 0.000 0.206 231 Q C 2.172 178.190 176.000 0.031 0.000 0.989 231 Q CA 1.987 57.617 55.803 -0.288 0.000 0.853 231 Q CB -0.171 28.221 28.738 -0.577 0.000 0.907 231 Q HN 0.366 nan 8.270 nan 0.000 0.418 232 K N 0.340 120.747 120.400 0.012 0.000 2.097 232 K HA -0.117 4.201 4.320 -0.004 0.000 0.205 232 K C 2.001 178.644 176.600 0.073 0.000 1.050 232 K CA 0.890 57.215 56.287 0.063 0.000 0.938 232 K CB 0.084 32.598 32.500 0.024 0.000 0.718 232 K HN 0.041 nan 8.250 nan 0.000 0.442 233 V N 0.893 120.832 119.914 0.042 0.000 2.332 233 V HA -0.247 3.871 4.120 -0.004 0.000 0.248 233 V C 2.301 178.450 176.094 0.090 0.000 1.055 233 V CA 1.590 63.912 62.300 0.038 0.000 1.038 233 V CB -0.178 31.643 31.823 -0.002 0.000 0.651 233 V HN 0.154 nan 8.190 nan 0.000 0.450 234 V N -0.144 119.865 119.914 0.158 0.000 2.453 234 V HA -0.203 3.915 4.120 -0.004 0.000 0.247 234 V C 2.392 178.729 176.094 0.406 0.000 1.048 234 V CA 2.150 64.639 62.300 0.315 0.000 1.049 234 V CB -0.560 31.524 31.823 0.435 0.000 0.672 234 V HN 0.561 nan 8.190 nan 0.000 0.457 235 K N 0.642 121.228 120.400 0.311 0.000 2.031 235 K HA -0.153 4.165 4.320 -0.004 0.000 0.205 235 K C 1.727 178.404 176.600 0.128 0.000 1.049 235 K CA 1.763 58.176 56.287 0.211 0.000 0.939 235 K CB -0.477 32.148 32.500 0.209 0.000 0.717 235 K HN 0.357 nan 8.250 nan 0.000 0.438 236 D N 0.253 120.721 120.400 0.113 0.000 2.144 236 D HA -0.118 4.520 4.640 -0.004 0.000 0.199 236 D C 1.704 178.050 176.300 0.076 0.000 0.984 236 D CA 1.562 55.602 54.000 0.067 0.000 0.834 236 D CB -0.291 40.539 40.800 0.050 0.000 0.955 236 D HN 0.384 nan 8.370 nan 0.000 0.465 237 A N 0.526 123.435 122.820 0.148 0.000 1.968 237 A HA 0.099 4.417 4.320 -0.004 0.000 0.217 237 A C 2.200 179.954 177.584 0.283 0.000 1.169 237 A CA 1.696 53.861 52.037 0.214 0.000 0.638 237 A CB -0.335 18.794 19.000 0.214 0.000 0.812 237 A HN 0.222 nan 8.150 nan 0.000 0.446 238 A N -0.637 122.276 122.820 0.156 0.000 2.072 238 A HA 0.032 4.350 4.320 -0.004 0.000 0.216 238 A C 1.835 179.201 177.584 -0.363 0.000 1.156 238 A CA 1.025 52.849 52.037 -0.355 0.000 0.701 238 A CB -0.204 18.515 19.000 -0.468 0.000 0.816 238 A HN 0.419 nan 8.150 nan 0.000 0.458 239 E N 0.635 120.754 120.200 -0.136 0.000 2.107 239 E HA -0.148 4.200 4.350 -0.004 0.000 0.191 239 E C 1.473 178.035 176.600 -0.065 0.000 0.982 239 E CA 1.246 57.584 56.400 -0.103 0.000 0.809 239 E CB -0.403 29.264 29.700 -0.056 0.000 0.756 239 E HN 0.780 nan 8.360 nan 0.000 0.459 240 N N 0.942 119.625 118.700 -0.028 0.000 2.171 240 N HA -0.087 4.651 4.740 -0.004 0.000 0.184 240 N C 1.906 177.444 175.510 0.047 0.000 1.021 240 N CA 1.046 54.105 53.050 0.015 0.000 0.854 240 N CB -0.062 38.439 38.487 0.023 0.000 0.994 240 N HN 0.079 nan 8.380 nan 0.000 0.426 241 A N 1.033 123.857 122.820 0.006 0.000 1.933 241 A HA 0.007 4.325 4.320 -0.004 0.000 0.218 241 A C 2.269 179.915 177.584 0.103 0.000 1.175 241 A CA 1.647 53.736 52.037 0.086 0.000 0.628 241 A CB -0.761 18.270 19.000 0.051 0.000 0.814 241 A HN 0.349 nan 8.150 nan 0.000 0.444 242 A N -0.122 122.593 122.820 -0.175 0.000 1.873 242 A HA -0.118 4.200 4.320 -0.004 0.000 0.215 242 A C 2.090 179.772 177.584 0.163 0.000 1.186 242 A CA 1.726 53.755 52.037 -0.014 0.000 0.616 242 A CB -0.429 18.495 19.000 -0.127 0.000 0.823 242 A HN 0.512 nan 8.150 nan 0.000 0.442 243 K N -1.634 118.842 120.400 0.127 0.000 2.063 243 K HA -0.202 4.116 4.320 -0.004 0.000 0.208 243 K C 1.965 178.700 176.600 0.225 0.000 1.048 243 K CA 1.844 58.226 56.287 0.158 0.000 0.928 243 K CB -0.414 32.155 32.500 0.114 0.000 0.713 243 K HN 0.594 nan 8.250 nan 0.000 0.442 244 Y N 1.374 121.745 120.300 0.118 0.000 2.089 244 Y HA -0.313 4.237 4.550 -0.001 0.000 0.282 244 Y C 2.504 178.519 175.900 0.191 0.000 1.139 244 Y CA 1.833 60.009 58.100 0.127 0.000 1.123 244 Y CB -0.674 37.849 38.460 0.105 0.000 0.980 244 Y HN 0.222 nan 8.280 nan 0.000 0.493 245 H N -0.192 118.933 119.070 0.093 0.000 2.292 245 H HA -0.206 4.347 4.556 -0.004 0.000 0.292 245 H C 1.909 177.329 175.328 0.154 0.000 1.100 245 H CA 2.499 58.613 56.048 0.110 0.000 1.238 245 H CB -0.625 29.321 29.762 0.306 0.000 1.355 245 H HN 0.417 nan 8.280 nan 0.000 0.484 246 T N 0.758 115.533 114.554 0.369 0.000 2.684 246 T HA -0.161 4.187 4.350 -0.004 0.000 0.267 246 T C 2.120 176.950 174.700 0.216 0.000 1.036 246 T CA 1.912 64.164 62.100 0.254 0.000 1.148 246 T CB -0.139 68.790 68.868 0.103 0.000 0.863 246 T HN 0.403 nan 8.240 nan 0.000 0.436 247 K N 0.626 121.091 120.400 0.109 0.000 2.211 247 K HA 0.029 4.347 4.320 -0.004 0.000 0.203 247 K C 2.213 178.790 176.600 -0.038 0.000 1.050 247 K CA 0.829 57.142 56.287 0.043 0.000 0.945 247 K CB -0.227 32.303 32.500 0.050 0.000 0.732 247 K HN 0.305 nan 8.250 nan 0.000 0.451 248 L N -0.051 121.078 121.223 -0.156 0.000 2.056 248 L HA -0.143 4.195 4.340 -0.004 0.000 0.207 248 L C 2.166 178.874 176.870 -0.269 0.000 1.078 248 L CA 1.204 55.854 54.840 -0.318 0.000 0.749 248 L CB -0.374 41.356 42.059 -0.549 0.000 0.901 248 L HN 0.151 nan 8.230 nan 0.000 0.433 249 F N -0.841 119.059 119.950 -0.083 0.000 2.128 249 F HA -0.161 4.364 4.527 -0.004 0.000 0.295 249 F C 2.402 178.259 175.800 0.095 0.000 1.100 249 F CA 1.109 59.087 58.000 -0.037 0.000 1.260 249 F CB -0.706 38.222 39.000 -0.120 0.000 1.009 249 F HN -0.269 nan 8.300 nan 0.000 0.476 250 V N 0.266 120.410 119.914 0.383 0.000 2.252 250 V HA -0.349 3.769 4.120 -0.004 0.000 0.249 250 V C 1.968 178.116 176.094 0.090 0.000 1.056 250 V CA 2.313 64.738 62.300 0.209 0.000 1.022 250 V CB -0.567 31.299 31.823 0.071 0.000 0.641 250 V HN 0.266 nan 8.190 nan 0.000 0.445 251 D N 0.198 120.616 120.400 0.031 0.000 2.178 251 D HA -0.081 4.557 4.640 -0.004 0.000 0.202 251 D C 2.101 178.373 176.300 -0.047 0.000 0.974 251 D CA 1.540 55.532 54.000 -0.015 0.000 0.841 251 D CB -0.397 40.380 40.800 -0.038 0.000 0.953 251 D HN 0.516 nan 8.370 nan 0.000 0.478 252 G N 0.242 108.995 108.800 -0.079 0.000 2.539 252 G HA2 -0.130 3.827 3.960 -0.004 0.000 0.215 252 G HA3 -0.130 3.827 3.960 -0.004 0.000 0.215 252 G C 1.496 176.339 174.900 -0.096 0.000 1.141 252 G CA -0.035 44.984 45.100 -0.136 0.000 0.806 252 G HN 0.222 nan 8.290 nan 0.000 0.533 253 E N 0.461 120.657 120.200 -0.008 0.000 2.072 253 E HA -0.077 4.271 4.350 -0.004 0.000 0.191 253 E C 2.393 178.993 176.600 0.000 0.000 0.985 253 E CA 0.758 57.177 56.400 0.032 0.000 0.801 253 E CB -0.021 29.762 29.700 0.138 0.000 0.750 253 E HN 0.301 nan 8.360 nan 0.000 0.452 254 K N 0.714 121.117 120.400 0.006 0.000 2.032 254 K HA -0.172 4.146 4.320 -0.004 0.000 0.209 254 K C 1.715 178.290 176.600 -0.042 0.000 1.048 254 K CA 1.672 57.958 56.287 -0.002 0.000 0.927 254 K CB 0.021 32.524 32.500 0.006 0.000 0.712 254 K HN 0.035 nan 8.250 nan 0.000 0.441 255 D N 0.422 120.777 120.400 -0.074 0.000 2.264 255 D HA -0.099 4.539 4.640 -0.004 0.000 0.208 255 D C 1.762 177.961 176.300 -0.168 0.000 0.966 255 D CA 0.806 54.746 54.000 -0.099 0.000 0.864 255 D CB 0.095 40.828 40.800 -0.113 0.000 0.933 255 D HN 0.175 nan 8.370 nan 0.000 0.499 256 L N -0.077 120.988 121.223 -0.263 0.000 2.127 256 L HA -0.069 4.269 4.340 -0.004 0.000 0.203 256 L C 2.414 178.854 176.870 -0.717 0.000 1.080 256 L CA 0.288 54.790 54.840 -0.564 0.000 0.768 256 L CB -0.085 41.674 42.059 -0.500 0.000 0.924 256 L HN -0.110 nan 8.230 nan 0.000 0.444 257 V N -0.105 119.644 119.914 -0.275 0.000 2.252 257 V HA -0.376 3.742 4.120 -0.004 0.000 0.249 257 V C 2.561 178.626 176.094 -0.048 0.000 1.056 257 V CA 2.598 64.867 62.300 -0.052 0.000 1.022 257 V CB -0.904 30.955 31.823 0.060 0.000 0.641 257 V HN 0.490 nan 8.190 nan 0.000 0.445 258 T N -0.165 114.355 114.554 -0.056 0.000 2.720 258 T HA -0.240 4.108 4.350 -0.004 0.000 0.268 258 T C 1.633 176.309 174.700 -0.039 0.000 1.037 258 T CA 2.165 64.248 62.100 -0.028 0.000 1.144 258 T CB -0.433 68.424 68.868 -0.019 0.000 0.864 258 T HN 0.497 nan 8.240 nan 0.000 0.444 259 F N 1.268 121.057 119.950 -0.267 0.000 2.134 259 F HA -0.064 4.461 4.527 -0.003 0.000 0.299 259 F C 1.681 177.369 175.800 -0.187 0.000 1.097 259 F CA 1.132 58.965 58.000 -0.277 0.000 1.264 259 F CB -0.403 38.350 39.000 -0.412 0.000 1.001 259 F HN 0.062 nan 8.300 nan 0.000 0.479 260 F N 1.243 121.176 119.950 -0.029 0.000 2.102 260 F HA -0.143 4.382 4.527 -0.003 0.000 0.298 260 F C 2.474 178.169 175.800 -0.175 0.000 1.105 260 F CA 1.398 59.313 58.000 -0.143 0.000 1.239 260 F CB -1.544 37.484 39.000 0.048 0.000 0.991 260 F HN 0.083 nan 8.300 nan 0.000 0.474 261 E N 0.182 120.424 120.200 0.071 0.000 2.130 261 E HA -0.262 4.086 4.350 -0.004 0.000 0.196 261 E C 2.182 178.735 176.600 -0.078 0.000 0.998 261 E CA 1.308 57.708 56.400 -0.000 0.000 0.806 261 E CB -0.258 29.450 29.700 0.014 0.000 0.738 261 E HN 0.353 nan 8.360 nan 0.000 0.459 262 K N 0.288 120.596 120.400 -0.153 0.000 2.211 262 K HA -0.156 4.162 4.320 -0.004 0.000 0.204 262 K C 1.776 178.235 176.600 -0.236 0.000 1.047 262 K CA 0.952 57.115 56.287 -0.207 0.000 0.935 262 K CB 0.209 32.535 32.500 -0.290 0.000 0.728 262 K HN 0.049 nan 8.250 nan 0.000 0.452 263 Q N -1.155 118.474 119.800 -0.285 0.000 2.403 263 Q HA 0.071 4.409 4.340 -0.004 0.000 0.203 263 Q C 0.989 176.942 176.000 -0.078 0.000 0.932 263 Q CA 0.875 56.553 55.803 -0.209 0.000 0.945 263 Q CB 1.212 29.783 28.738 -0.278 0.000 1.045 263 Q HN 0.526 nan 8.270 nan 0.000 0.511 264 G N 0.197 108.947 108.800 -0.082 0.000 2.159 264 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.227 264 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.227 264 G C 0.194 175.029 174.900 -0.110 0.000 0.986 264 G CA 0.133 45.185 45.100 -0.079 0.000 0.651 264 G HN 0.210 nan 8.290 nan 0.000 0.523 265 V N 1.644 121.514 119.914 -0.074 0.000 2.715 265 V HA 0.436 4.554 4.120 -0.004 0.000 0.299 265 V C 0.432 176.476 176.094 -0.084 0.000 1.054 265 V CA -0.069 62.174 62.300 -0.094 0.000 1.077 265 V CB 1.451 33.285 31.823 0.019 0.000 0.972 265 V HN 0.238 nan 8.190 nan 0.000 0.484 266 K N 4.657 124.964 120.400 -0.156 0.000 2.292 266 K HA 0.565 4.883 4.320 -0.004 0.000 0.257 266 K C -1.019 175.627 176.600 0.077 0.000 0.940 266 K CA -0.661 55.599 56.287 -0.046 0.000 0.811 266 K CB 2.315 34.767 32.500 -0.079 0.000 1.120 266 K HN 0.357 nan 8.250 nan 0.000 0.428 267 I N 2.439 123.053 120.570 0.073 0.000 2.392 267 I HA 0.265 4.433 4.170 -0.004 0.000 0.295 267 I C 0.875 176.954 176.117 -0.063 0.000 0.985 267 I CA -0.512 60.796 61.300 0.013 0.000 1.221 267 I CB 1.017 39.003 38.000 -0.023 0.000 1.366 267 I HN 0.597 nan 8.210 nan 0.000 0.467 268 T N 1.798 116.276 114.554 -0.126 0.000 2.924 268 T HA 0.644 4.992 4.350 -0.004 0.000 0.291 268 T C -0.580 173.912 174.700 -0.346 0.000 1.045 268 T CA -0.666 61.347 62.100 -0.145 0.000 1.015 268 T CB 1.622 70.508 68.868 0.031 0.000 1.103 268 T HN 0.582 nan 8.240 nan 0.000 0.496 269 H N 0.858 119.969 119.070 0.068 0.000 2.379 269 H HA 0.414 4.968 4.556 -0.004 0.000 0.229 269 H C -2.423 172.924 175.328 0.032 0.000 1.423 269 H CA -1.309 54.767 56.048 0.047 0.000 1.375 269 H CB 0.094 29.885 29.762 0.049 0.000 1.592 269 H HN 0.504 nan 8.280 nan 0.000 0.507 270 P HA -0.020 nan 4.420 nan 0.000 0.271 270 P C 0.183 177.516 177.300 0.055 0.000 1.233 270 P CA -0.223 62.921 63.100 0.073 0.000 0.789 270 P CB 1.137 32.869 31.700 0.054 0.000 0.951 271 D N 0.770 121.238 120.400 0.114 0.000 2.383 271 D HA 0.049 4.687 4.640 -0.004 0.000 0.252 271 D C 0.615 177.010 176.300 0.159 0.000 1.166 271 D CA 0.086 54.156 54.000 0.117 0.000 0.879 271 D CB 0.225 41.100 40.800 0.124 0.000 1.164 271 D HN 0.227 nan 8.370 nan 0.000 0.462 272 L N 3.438 124.709 121.223 0.080 0.000 2.728 272 L HA 0.084 4.422 4.340 -0.004 0.000 0.238 272 L C 1.940 178.858 176.870 0.080 0.000 1.143 272 L CA -0.295 54.569 54.840 0.039 0.000 0.937 272 L CB 0.373 42.448 42.059 0.026 0.000 1.225 272 L HN 0.277 nan 8.230 nan 0.000 0.507 273 V N 1.301 121.277 119.914 0.104 0.000 2.270 273 V HA -0.107 4.011 4.120 -0.004 0.000 0.245 273 V C -0.159 175.968 176.094 0.055 0.000 1.043 273 V CA 1.828 64.170 62.300 0.070 0.000 1.014 273 V CB -1.339 30.522 31.823 0.064 0.000 0.645 273 V HN 0.381 nan 8.190 nan 0.000 0.447 274 P HA -0.076 nan 4.420 nan 0.000 0.233 274 P C 1.457 178.714 177.300 -0.071 0.000 1.167 274 P CA 1.209 64.309 63.100 0.001 0.000 0.770 274 P CB -0.085 31.604 31.700 -0.020 0.000 0.837 275 F N 0.866 120.690 119.950 -0.211 0.000 2.187 275 F HA 0.019 4.544 4.527 -0.003 0.000 0.295 275 F C 2.578 178.068 175.800 -0.516 0.000 1.091 275 F CA 1.159 58.940 58.000 -0.364 0.000 1.308 275 F CB -0.236 38.450 39.000 -0.523 0.000 1.030 275 F HN -0.185 nan 8.300 nan 0.000 0.487 276 K N 0.403 120.605 120.400 -0.330 0.000 2.228 276 K HA -0.168 4.150 4.320 -0.004 0.000 0.202 276 K C 1.944 178.539 176.600 -0.007 0.000 1.051 276 K CA 1.049 57.257 56.287 -0.131 0.000 0.960 276 K CB 0.017 32.546 32.500 0.048 0.000 0.743 276 K HN 0.103 nan 8.250 nan 0.000 0.458 277 E N 0.983 121.167 120.200 -0.027 0.000 2.077 277 E HA -0.155 4.193 4.350 -0.004 0.000 0.193 277 E C 1.675 178.235 176.600 -0.066 0.000 0.989 277 E CA 2.006 58.394 56.400 -0.020 0.000 0.800 277 E CB -0.202 29.488 29.700 -0.017 0.000 0.746 277 E HN 0.306 nan 8.360 nan 0.000 0.452 278 S N -0.609 115.037 115.700 -0.090 0.000 2.465 278 S HA -0.146 4.322 4.470 -0.004 0.000 0.241 278 S C 1.663 176.197 174.600 -0.110 0.000 1.000 278 S CA 1.096 59.247 58.200 -0.081 0.000 0.964 278 S CB -0.234 62.902 63.200 -0.106 0.000 0.763 278 S HN 0.192 nan 8.310 nan 0.000 0.512 279 M N 1.165 120.630 119.600 -0.225 0.000 2.541 279 M HA 0.244 4.722 4.480 -0.004 0.000 0.252 279 M C 1.780 177.550 176.300 -0.885 0.000 1.125 279 M CA 0.528 55.511 55.300 -0.528 0.000 1.091 279 M CB -0.901 31.369 32.600 -0.551 0.000 1.420 279 M HN 0.376 nan 8.290 nan 0.000 0.486 280 K N 0.417 120.511 120.400 -0.509 0.000 2.103 280 K HA -0.156 4.162 4.320 -0.004 0.000 0.207 280 K C -0.645 175.827 176.600 -0.213 0.000 1.048 280 K CA 1.304 57.436 56.287 -0.258 0.000 0.930 280 K CB -1.381 31.095 32.500 -0.041 0.000 0.716 280 K HN 0.248 nan 8.250 nan 0.000 0.444 281 P HA -0.189 nan 4.420 nan 0.000 0.216 281 P C 1.142 178.252 177.300 -0.317 0.000 1.150 281 P CA 1.151 64.103 63.100 -0.246 0.000 0.837 281 P CB -0.035 31.527 31.700 -0.230 0.000 0.786 282 Y N -1.128 118.704 120.300 -0.779 0.000 2.286 282 Y HA -0.168 4.380 4.550 -0.004 0.000 0.293 282 Y C 2.130 178.001 175.900 -0.049 0.000 1.124 282 Y CA 1.083 58.892 58.100 -0.486 0.000 1.178 282 Y CB -0.924 37.200 38.460 -0.559 0.000 1.010 282 Y HN -0.101 nan 8.280 nan 0.000 0.536 283 Y N -0.293 119.912 120.300 -0.158 0.000 2.145 283 Y HA -0.133 4.414 4.550 -0.004 0.000 0.286 283 Y C 2.764 178.634 175.900 -0.050 0.000 1.145 283 Y CA 0.654 58.681 58.100 -0.122 0.000 1.148 283 Y CB -1.624 36.799 38.460 -0.061 0.000 0.981 283 Y HN 0.157 nan 8.280 nan 0.000 0.507 284 A N 0.081 122.960 122.820 0.099 0.000 1.927 284 A HA -0.296 4.022 4.320 -0.004 0.000 0.220 284 A C 2.256 179.848 177.584 0.013 0.000 1.185 284 A CA 2.157 54.220 52.037 0.044 0.000 0.639 284 A CB -0.819 18.193 19.000 0.019 0.000 0.820 284 A HN 0.546 nan 8.150 nan 0.000 0.451 285 E N -1.854 118.342 120.200 -0.007 0.000 2.274 285 E HA -0.108 4.240 4.350 -0.004 0.000 0.194 285 E C 1.614 178.184 176.600 -0.049 0.000 0.996 285 E CA 0.721 57.115 56.400 -0.010 0.000 0.840 285 E CB -0.150 29.584 29.700 0.058 0.000 0.772 285 E HN 0.674 nan 8.360 nan 0.000 0.491 286 F N 0.481 120.280 119.950 -0.253 0.000 2.060 286 F HA -0.161 4.364 4.527 -0.004 0.000 0.295 286 F C 2.110 177.830 175.800 -0.133 0.000 1.120 286 F CA 1.460 59.320 58.000 -0.233 0.000 1.205 286 F CB -0.726 38.096 39.000 -0.295 0.000 0.986 286 F HN -0.071 nan 8.300 nan 0.000 0.470 287 V N 1.372 121.153 119.914 -0.220 0.000 2.490 287 V HA -0.275 3.842 4.120 -0.004 0.000 0.250 287 V C 2.465 178.424 176.094 -0.225 0.000 1.061 287 V CA 2.500 64.624 62.300 -0.293 0.000 1.064 287 V CB -0.756 31.015 31.823 -0.087 0.000 0.670 287 V HN 0.556 nan 8.190 nan 0.000 0.461 288 K N -0.359 119.957 120.400 -0.140 0.000 1.985 288 K HA -0.241 4.077 4.320 -0.004 0.000 0.210 288 K C 2.412 178.938 176.600 -0.124 0.000 1.047 288 K CA 2.221 58.449 56.287 -0.099 0.000 0.932 288 K CB -0.533 31.939 32.500 -0.047 0.000 0.716 288 K HN 0.518 nan 8.250 nan 0.000 0.439 289 Q N -0.027 119.688 119.800 -0.140 0.000 2.124 289 Q HA -0.107 4.231 4.340 -0.004 0.000 0.202 289 Q C 1.825 177.716 176.000 -0.181 0.000 0.977 289 Q CA 2.217 57.944 55.803 -0.127 0.000 0.850 289 Q CB -0.717 27.970 28.738 -0.085 0.000 0.901 289 Q HN 0.806 nan 8.270 nan 0.000 0.429 290 T N -3.929 110.420 114.554 -0.343 0.000 3.054 290 T HA 0.510 4.858 4.350 -0.004 0.000 0.255 290 T C 1.267 175.795 174.700 -0.286 0.000 1.035 290 T CA 0.639 62.524 62.100 -0.359 0.000 0.941 290 T CB -0.041 68.419 68.868 -0.680 0.000 1.026 290 T HN 0.910 nan 8.240 nan 0.000 0.533 291 G N 1.974 110.629 108.800 -0.241 0.000 2.574 291 G HA2 -0.397 3.561 3.960 -0.004 0.000 0.282 291 G HA3 -0.397 3.561 3.960 -0.004 0.000 0.282 291 G C 0.537 175.351 174.900 -0.144 0.000 1.257 291 G CA 0.648 45.657 45.100 -0.152 0.000 0.956 291 G HN 0.471 nan 8.290 nan 0.000 0.560 292 Q N -0.328 119.420 119.800 -0.087 0.000 2.096 292 Q HA -0.012 4.326 4.340 -0.004 0.000 0.204 292 Q C 2.698 178.658 176.000 -0.067 0.000 0.982 292 Q CA 2.589 58.353 55.803 -0.066 0.000 0.850 292 Q CB -0.221 28.494 28.738 -0.038 0.000 0.901 292 Q HN 0.650 nan 8.270 nan 0.000 0.422 293 K N -1.189 119.176 120.400 -0.059 0.000 2.026 293 K HA -0.090 4.228 4.320 -0.004 0.000 0.208 293 K C 2.040 178.583 176.600 -0.096 0.000 1.048 293 K CA 1.108 57.375 56.287 -0.033 0.000 0.929 293 K CB -0.531 31.981 32.500 0.021 0.000 0.713 293 K HN 0.380 nan 8.250 nan 0.000 0.439 294 G N 1.610 110.292 108.800 -0.197 0.000 2.513 294 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.219 294 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.219 294 G C 1.401 176.229 174.900 -0.119 0.000 1.160 294 G CA 1.194 46.096 45.100 -0.330 0.000 0.767 294 G HN 0.415 nan 8.290 nan 0.000 0.571 295 E N 0.409 120.533 120.200 -0.127 0.000 2.106 295 E HA -0.111 4.237 4.350 -0.004 0.000 0.192 295 E C 2.798 179.357 176.600 -0.068 0.000 0.984 295 E CA 1.300 57.658 56.400 -0.069 0.000 0.806 295 E CB 0.020 29.680 29.700 -0.067 0.000 0.750 295 E HN 0.570 nan 8.360 nan 0.000 0.458 296 S N 0.557 116.212 115.700 -0.074 0.000 2.377 296 S HA -0.000 4.468 4.470 -0.004 0.000 0.223 296 S C 2.235 176.770 174.600 -0.107 0.000 1.030 296 S CA 0.607 58.768 58.200 -0.064 0.000 0.970 296 S CB -0.232 62.951 63.200 -0.029 0.000 0.830 296 S HN 0.361 nan 8.310 nan 0.000 0.473 297 A N 2.667 125.363 122.820 -0.207 0.000 1.873 297 A HA -0.047 4.271 4.320 -0.004 0.000 0.218 297 A C 2.242 179.600 177.584 -0.377 0.000 1.193 297 A CA 1.631 53.370 52.037 -0.497 0.000 0.629 297 A CB -1.107 17.230 19.000 -1.105 0.000 0.826 297 A HN 0.475 nan 8.150 nan 0.000 0.447 298 L N -0.755 120.311 121.223 -0.261 0.000 1.989 298 L HA -0.262 4.076 4.340 -0.004 0.000 0.211 298 L C 3.222 179.971 176.870 -0.201 0.000 1.071 298 L CA 2.686 57.372 54.840 -0.256 0.000 0.749 298 L CB -0.722 41.243 42.059 -0.157 0.000 0.890 298 L HN 0.578 nan 8.230 nan 0.000 0.431 299 K N -0.497 119.823 120.400 -0.132 0.000 2.097 299 K HA -0.224 4.094 4.320 -0.004 0.000 0.206 299 K C 1.796 178.349 176.600 -0.078 0.000 1.049 299 K CA 1.772 58.005 56.287 -0.090 0.000 0.933 299 K CB -0.768 31.696 32.500 -0.059 0.000 0.717 299 K HN 0.563 nan 8.250 nan 0.000 0.442 300 Q N -0.712 119.039 119.800 -0.081 0.000 2.137 300 Q HA 0.175 4.512 4.340 -0.004 0.000 0.198 300 Q C 2.236 178.203 176.000 -0.056 0.000 0.960 300 Q CA 1.255 57.031 55.803 -0.046 0.000 0.847 300 Q CB -0.063 28.670 28.738 -0.008 0.000 0.915 300 Q HN 0.622 nan 8.270 nan 0.000 0.448 301 I N 0.641 121.145 120.570 -0.109 0.000 2.286 301 I HA -0.210 3.958 4.170 -0.004 0.000 0.245 301 I C 1.899 177.955 176.117 -0.102 0.000 1.104 301 I CA 1.030 62.259 61.300 -0.119 0.000 1.397 301 I CB -0.129 37.739 38.000 -0.221 0.000 1.072 301 I HN 0.194 nan 8.210 nan 0.000 0.417 302 E N 1.022 121.149 120.200 -0.122 0.000 2.209 302 E HA -0.181 4.167 4.350 -0.004 0.000 0.196 302 E C 1.916 178.487 176.600 -0.048 0.000 0.993 302 E CA 1.040 57.386 56.400 -0.090 0.000 0.819 302 E CB -0.109 29.528 29.700 -0.106 0.000 0.745 302 E HN 0.479 nan 8.360 nan 0.000 0.477 303 A N 0.473 123.267 122.820 -0.044 0.000 2.261 303 A HA 0.029 4.347 4.320 -0.004 0.000 0.208 303 A C 1.560 179.135 177.584 -0.015 0.000 1.223 303 A CA 0.198 52.221 52.037 -0.024 0.000 0.833 303 A CB -0.351 18.636 19.000 -0.022 0.000 0.830 303 A HN 0.112 nan 8.150 nan 0.000 0.483 304 I N 0.230 120.790 120.570 -0.016 0.000 2.803 304 I HA -0.029 4.139 4.170 -0.004 0.000 0.227 304 I C 1.334 177.450 176.117 -0.002 0.000 1.053 304 I CA 0.483 61.779 61.300 -0.008 0.000 1.413 304 I CB -0.303 37.691 38.000 -0.009 0.000 1.247 304 I HN 0.562 nan 8.210 nan 0.000 0.423 305 N N 0.000 118.701 118.700 0.002 0.000 1.763 305 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 305 N CA 0.000 53.053 53.050 0.005 0.000 0.885 305 N CB 0.000 38.491 38.487 0.006 0.000 1.341 305 N HN 0.000 nan 8.380 nan 0.000 0.667