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 3fx6_1_E DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAEHP QLVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTEDY GQDPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPDGFAFTH SQNRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKDHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVEAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.628 177.584 0.074 0.000 1.274 1 A CA 0.000 52.075 52.037 0.064 0.000 0.836 1 A CB 0.000 19.069 19.000 0.114 0.000 0.831 2 R N 0.725 121.256 120.500 0.052 0.000 2.317 2 R HA 0.358 4.699 4.340 0.003 0.000 0.208 2 R C 0.609 176.926 176.300 0.029 0.000 0.914 2 R CA 1.010 57.129 56.100 0.032 0.000 1.060 2 R CB 0.717 31.028 30.300 0.018 0.000 1.015 2 R HN 0.670 nan 8.270 nan 0.000 0.498 3 S N -1.226 114.509 115.700 0.058 0.000 2.537 3 S HA 0.098 4.570 4.470 0.003 0.000 0.270 3 S C 0.781 175.455 174.600 0.123 0.000 1.142 3 S CA -0.651 57.582 58.200 0.055 0.000 0.870 3 S CB 1.460 64.688 63.200 0.046 0.000 1.112 3 S HN 0.220 nan 8.310 nan 0.000 0.466 4 T N 1.191 115.806 114.554 0.103 0.000 3.051 4 T HA -0.008 4.344 4.350 0.003 0.000 0.269 4 T C 1.027 175.930 174.700 0.338 0.000 1.127 4 T CA 1.358 63.592 62.100 0.224 0.000 1.107 4 T CB -0.811 68.139 68.868 0.138 0.000 0.898 4 T HN 0.669 nan 8.240 nan 0.000 0.517 5 N N 0.971 119.802 118.700 0.218 0.000 2.463 5 N HA 0.010 4.752 4.740 0.003 0.000 0.181 5 N C 1.354 176.989 175.510 0.209 0.000 1.078 5 N CA 1.139 54.313 53.050 0.206 0.000 0.902 5 N CB 0.130 38.688 38.487 0.118 0.000 0.970 5 N HN 0.674 nan 8.380 nan 0.000 0.451 6 T N -2.870 111.800 114.554 0.194 0.000 3.040 6 T HA 0.156 4.508 4.350 0.003 0.000 0.266 6 T C 0.132 174.907 174.700 0.125 0.000 1.005 6 T CA -0.573 61.610 62.100 0.139 0.000 0.906 6 T CB -0.398 68.522 68.868 0.086 0.000 1.082 6 T HN -0.009 nan 8.240 nan 0.000 0.531 7 F N 3.703 123.640 119.950 -0.021 0.000 2.529 7 F HA 0.385 4.914 4.527 0.003 0.000 0.365 7 F C 0.462 176.067 175.800 -0.324 0.000 1.102 7 F CA -0.833 57.027 58.000 -0.234 0.000 1.271 7 F CB 0.481 39.230 39.000 -0.418 0.000 1.120 7 F HN 0.014 nan 8.300 nan 0.000 0.579 8 N N 5.632 123.911 118.700 -0.702 0.000 2.439 8 N HA 0.002 4.744 4.740 0.003 0.000 0.243 8 N C -0.031 175.296 175.510 -0.304 0.000 1.088 8 N CA 0.099 52.941 53.050 -0.346 0.000 0.940 8 N CB -0.002 38.334 38.487 -0.253 0.000 1.180 8 N HN 0.610 nan 8.380 nan 0.000 0.505 9 Y N 1.340 121.735 120.300 0.158 0.000 2.546 9 Y HA 0.147 4.699 4.550 0.003 0.000 0.287 9 Y C 1.796 177.745 175.900 0.081 0.000 1.158 9 Y CA 0.336 58.589 58.100 0.255 0.000 1.307 9 Y CB 0.281 38.951 38.460 0.351 0.000 1.036 9 Y HN 0.643 nan 8.280 nan 0.000 0.532 10 A N -0.764 122.112 122.820 0.092 0.000 2.462 10 A HA 0.306 4.627 4.320 0.003 0.000 0.261 10 A C 0.654 178.127 177.584 -0.185 0.000 1.323 10 A CA 0.370 52.382 52.037 -0.042 0.000 0.913 10 A CB -0.180 18.811 19.000 -0.014 0.000 1.028 10 A HN 0.151 nan 8.150 nan 0.000 0.511 11 T N -1.646 112.748 114.554 -0.268 0.000 2.883 11 T HA 0.545 4.896 4.350 0.003 0.000 0.301 11 T C -1.536 172.844 174.700 -0.534 0.000 1.158 11 T CA -0.412 61.451 62.100 -0.395 0.000 1.007 11 T CB 0.627 69.277 68.868 -0.363 0.000 1.186 11 T HN 0.128 nan 8.240 nan 0.000 0.499 12 Y N 3.016 123.174 120.300 -0.236 0.000 2.309 12 Y HA 0.437 4.988 4.550 0.003 0.000 0.327 12 Y C 1.324 176.964 175.900 -0.433 0.000 1.172 12 Y CA -0.180 57.803 58.100 -0.195 0.000 1.280 12 Y CB 0.611 39.082 38.460 0.018 0.000 1.234 12 Y HN 0.518 nan 8.280 nan 0.000 0.512 13 H N -0.285 118.845 119.070 0.100 0.000 2.737 13 H HA 0.390 4.948 4.556 0.003 0.000 0.358 13 H C -0.148 175.113 175.328 -0.111 0.000 1.187 13 H CA -0.623 55.428 56.048 0.005 0.000 1.221 13 H CB 1.815 31.609 29.762 0.053 0.000 1.799 13 H HN 0.634 nan 8.280 nan 0.000 0.568 14 T N -1.435 113.037 114.554 -0.137 0.000 2.862 14 T HA 0.140 4.492 4.350 0.003 0.000 0.276 14 T C 1.413 176.008 174.700 -0.175 0.000 0.974 14 T CA -0.775 60.956 62.100 -0.614 0.000 0.966 14 T CB 1.032 69.603 68.868 -0.495 0.000 1.072 14 T HN 0.329 nan 8.240 nan 0.000 0.538 15 L N 0.569 121.647 121.223 -0.241 0.000 2.012 15 L HA -0.054 4.288 4.340 0.003 0.000 0.210 15 L C 2.079 178.797 176.870 -0.253 0.000 1.073 15 L CA 2.012 56.787 54.840 -0.109 0.000 0.748 15 L CB -1.003 40.948 42.059 -0.180 0.000 0.891 15 L HN 0.708 nan 8.230 nan 0.000 0.431 16 D N -0.367 119.936 120.400 -0.163 0.000 2.117 16 D HA -0.202 4.440 4.640 0.003 0.000 0.197 16 D C 2.044 178.381 176.300 0.062 0.000 0.987 16 D CA 1.617 55.595 54.000 -0.036 0.000 0.829 16 D CB -0.041 40.748 40.800 -0.018 0.000 0.961 16 D HN 0.565 nan 8.370 nan 0.000 0.460 17 E N 0.292 120.524 120.200 0.053 0.000 2.110 17 E HA -0.103 4.249 4.350 0.003 0.000 0.193 17 E C 2.383 179.094 176.600 0.185 0.000 0.988 17 E CA 0.449 56.919 56.400 0.117 0.000 0.804 17 E CB 0.024 29.794 29.700 0.115 0.000 0.745 17 E HN 0.332 nan 8.360 nan 0.000 0.458 18 I N 0.263 120.939 120.570 0.178 0.000 2.252 18 I HA -0.245 3.927 4.170 0.003 0.000 0.245 18 I C 2.075 178.420 176.117 0.379 0.000 1.102 18 I CA 0.867 62.303 61.300 0.226 0.000 1.385 18 I CB -0.232 37.881 38.000 0.188 0.000 1.064 18 I HN 0.105 nan 8.210 nan 0.000 0.414 19 Y N 1.224 121.615 120.300 0.152 0.000 2.224 19 Y HA -0.230 4.322 4.550 0.003 0.000 0.289 19 Y C 2.390 178.315 175.900 0.041 0.000 1.146 19 Y CA 0.772 58.945 58.100 0.122 0.000 1.182 19 Y CB -0.909 37.661 38.460 0.184 0.000 0.983 19 Y HN 0.248 nan 8.280 nan 0.000 0.524 20 D N -0.832 119.705 120.400 0.229 0.000 2.144 20 D HA -0.170 4.472 4.640 0.003 0.000 0.200 20 D C 2.121 178.454 176.300 0.055 0.000 0.978 20 D CA 0.769 54.836 54.000 0.111 0.000 0.833 20 D CB -0.717 40.151 40.800 0.113 0.000 0.961 20 D HN 0.304 nan 8.370 nan 0.000 0.470 21 F N 1.344 121.263 119.950 -0.052 0.000 2.126 21 F HA -0.199 4.330 4.527 0.003 0.000 0.299 21 F C 2.263 177.953 175.800 -0.183 0.000 1.096 21 F CA 1.344 59.212 58.000 -0.220 0.000 1.255 21 F CB -0.300 38.413 39.000 -0.480 0.000 0.997 21 F HN -0.167 nan 8.300 nan 0.000 0.479 22 M N 0.210 119.695 119.600 -0.191 0.000 2.080 22 M HA -0.253 4.229 4.480 0.003 0.000 0.260 22 M C 1.828 177.905 176.300 -0.372 0.000 1.068 22 M CA 2.043 57.154 55.300 -0.314 0.000 1.109 22 M CB -0.676 31.812 32.600 -0.187 0.000 1.342 22 M HN 0.104 nan 8.290 nan 0.000 0.405 23 D N 0.446 120.680 120.400 -0.276 0.000 2.144 23 D HA -0.088 4.554 4.640 0.003 0.000 0.200 23 D C 2.108 178.266 176.300 -0.236 0.000 0.978 23 D CA 1.186 55.044 54.000 -0.237 0.000 0.833 23 D CB -0.307 40.394 40.800 -0.165 0.000 0.961 23 D HN 0.361 nan 8.370 nan 0.000 0.470 24 L N 0.166 121.232 121.223 -0.261 0.000 2.017 24 L HA -0.172 4.170 4.340 0.003 0.000 0.208 24 L C 2.483 179.182 176.870 -0.285 0.000 1.073 24 L CA 0.526 55.224 54.840 -0.236 0.000 0.745 24 L CB -0.365 41.568 42.059 -0.210 0.000 0.894 24 L HN 0.061 nan 8.230 nan 0.000 0.432 25 L N -0.554 120.393 121.223 -0.460 0.000 2.046 25 L HA -0.173 4.169 4.340 0.003 0.000 0.208 25 L C 2.368 179.121 176.870 -0.195 0.000 1.077 25 L CA 1.540 56.166 54.840 -0.356 0.000 0.747 25 L CB -0.309 41.395 42.059 -0.591 0.000 0.896 25 L HN -0.074 nan 8.230 nan 0.000 0.432 26 V N -0.336 119.428 119.914 -0.249 0.000 2.343 26 V HA -0.270 3.852 4.120 0.003 0.000 0.247 26 V C 2.712 178.714 176.094 -0.154 0.000 1.051 26 V CA 1.539 63.720 62.300 -0.199 0.000 1.036 26 V CB -1.175 30.515 31.823 -0.221 0.000 0.654 26 V HN 0.585 nan 8.190 nan 0.000 0.451 27 A N -0.313 122.410 122.820 -0.161 0.000 1.930 27 A HA -0.220 4.101 4.320 0.003 0.000 0.217 27 A C 2.141 179.631 177.584 -0.157 0.000 1.175 27 A CA 1.818 53.772 52.037 -0.138 0.000 0.627 27 A CB -0.369 18.555 19.000 -0.126 0.000 0.815 27 A HN 0.635 nan 8.150 nan 0.000 0.443 28 E N -1.232 118.848 120.200 -0.200 0.000 2.230 28 E HA -0.033 4.319 4.350 0.003 0.000 0.192 28 E C 0.013 176.275 176.600 -0.563 0.000 0.987 28 E CA 0.659 56.851 56.400 -0.345 0.000 0.841 28 E CB 0.056 29.539 29.700 -0.362 0.000 0.783 28 E HN 0.680 nan 8.360 nan 0.000 0.481 29 H N -0.288 118.725 119.070 -0.094 0.000 2.535 29 H HA 0.123 4.681 4.556 0.003 0.000 0.232 29 H C -1.905 173.363 175.328 -0.101 0.000 1.405 29 H CA -1.377 54.627 56.048 -0.073 0.000 1.224 29 H CB 0.738 30.468 29.762 -0.054 0.000 1.763 29 H HN 0.135 nan 8.280 nan 0.000 0.529 30 P HA -0.157 nan 4.420 nan 0.000 0.219 30 P C 1.098 178.365 177.300 -0.054 0.000 1.146 30 P CA 1.066 64.128 63.100 -0.063 0.000 0.808 30 P CB 0.553 32.212 31.700 -0.068 0.000 0.779 31 Q N -1.233 118.552 119.800 -0.026 0.000 2.451 31 Q HA 0.086 4.428 4.340 0.003 0.000 0.206 31 Q C 1.823 177.788 176.000 -0.058 0.000 0.947 31 Q CA 0.459 56.243 55.803 -0.031 0.000 0.937 31 Q CB -0.134 28.602 28.738 -0.003 0.000 1.025 31 Q HN 0.312 nan 8.270 nan 0.000 0.511 32 L N -1.376 119.811 121.223 -0.060 0.000 2.694 32 L HA 0.212 4.554 4.340 0.003 0.000 0.228 32 L C -0.049 176.706 176.870 -0.192 0.000 1.048 32 L CA 0.402 55.174 54.840 -0.114 0.000 0.887 32 L CB 1.055 43.080 42.059 -0.057 0.000 1.265 32 L HN -0.230 nan 8.230 nan 0.000 0.492 33 V N 0.574 120.352 119.914 -0.227 0.000 2.628 33 V HA 0.770 4.892 4.120 0.003 0.000 0.306 33 V C -0.434 175.466 176.094 -0.322 0.000 1.045 33 V CA -0.136 61.898 62.300 -0.444 0.000 0.905 33 V CB 1.372 32.877 31.823 -0.530 0.000 0.997 33 V HN 0.332 nan 8.190 nan 0.000 0.436 34 S N 2.344 117.836 115.700 -0.347 0.000 2.546 34 S HA 0.673 5.145 4.470 0.003 0.000 0.274 34 S C -1.070 173.402 174.600 -0.214 0.000 1.121 34 S CA -0.969 57.099 58.200 -0.219 0.000 0.887 34 S CB 2.111 65.234 63.200 -0.129 0.000 1.094 34 S HN 0.736 nan 8.310 nan 0.000 0.474 35 K N 2.232 122.524 120.400 -0.180 0.000 2.240 35 K HA 0.573 4.895 4.320 0.003 0.000 0.271 35 K C -1.358 175.208 176.600 -0.058 0.000 1.018 35 K CA -0.683 55.495 56.287 -0.181 0.000 0.874 35 K CB 0.502 32.804 32.500 -0.330 0.000 1.098 35 K HN 0.721 nan 8.250 nan 0.000 0.458 36 L N 3.921 125.168 121.223 0.040 0.000 2.329 36 L HA 0.356 4.698 4.340 0.003 0.000 0.279 36 L C -0.324 176.670 176.870 0.207 0.000 1.014 36 L CA -0.883 54.037 54.840 0.133 0.000 0.814 36 L CB 1.902 44.067 42.059 0.178 0.000 1.257 36 L HN 0.642 nan 8.230 nan 0.000 0.424 37 Q N 3.558 123.487 119.800 0.214 0.000 2.368 37 Q HA 0.320 4.662 4.340 0.003 0.000 0.256 37 Q C 0.438 176.489 176.000 0.084 0.000 0.980 37 Q CA -0.392 55.503 55.803 0.153 0.000 0.887 37 Q CB 1.254 30.061 28.738 0.114 0.000 1.221 37 Q HN 0.795 nan 8.270 nan 0.000 0.458 38 I N 0.586 121.180 120.570 0.039 0.000 3.883 38 I HA 0.555 4.727 4.170 0.003 0.000 0.326 38 I C 0.530 176.680 176.117 0.055 0.000 1.283 38 I CA 0.064 61.401 61.300 0.062 0.000 1.161 38 I CB 0.379 38.375 38.000 -0.006 0.000 1.012 38 I HN 0.587 nan 8.210 nan 0.000 0.421 39 G N 1.095 109.899 108.800 0.008 0.000 2.323 39 G HA2 0.421 4.383 3.960 0.003 0.000 0.291 39 G HA3 0.421 4.383 3.960 0.003 0.000 0.291 39 G C -1.608 173.269 174.900 -0.039 0.000 1.278 39 G CA -1.143 43.957 45.100 -0.001 0.000 0.860 39 G HN 0.161 nan 8.290 nan 0.000 0.504 40 R N 0.151 120.637 120.500 -0.023 0.000 2.575 40 R HA 0.643 4.985 4.340 0.003 0.000 0.293 40 R C 0.558 176.859 176.300 0.001 0.000 0.983 40 R CA -0.302 55.781 56.100 -0.028 0.000 0.887 40 R CB 2.040 32.322 30.300 -0.030 0.000 1.184 40 R HN 0.902 nan 8.270 nan 0.000 0.445 41 S N 1.294 117.008 115.700 0.024 0.000 2.598 41 S HA -0.083 4.389 4.470 0.003 0.000 0.256 41 S C 1.117 175.765 174.600 0.079 0.000 1.350 41 S CA -0.322 57.922 58.200 0.074 0.000 0.984 41 S CB 0.309 63.572 63.200 0.107 0.000 0.930 41 S HN 0.716 nan 8.310 nan 0.000 0.577 42 Y N 1.148 121.459 120.300 0.018 0.000 2.151 42 Y HA -0.120 4.432 4.550 0.003 0.000 0.284 42 Y C 1.995 177.903 175.900 0.013 0.000 1.166 42 Y CA 2.232 60.339 58.100 0.012 0.000 1.163 42 Y CB -0.338 38.130 38.460 0.013 0.000 0.974 42 Y HN 0.802 nan 8.280 nan 0.000 0.511 43 E N -0.600 119.633 120.200 0.056 0.000 2.403 43 E HA 0.173 4.525 4.350 0.003 0.000 0.187 43 E C 1.265 177.845 176.600 -0.034 0.000 1.073 43 E CA 0.422 56.811 56.400 -0.019 0.000 0.888 43 E CB -0.240 29.514 29.700 0.090 0.000 1.035 43 E HN 0.666 nan 8.360 nan 0.000 0.471 44 G N 2.290 111.061 108.800 -0.049 0.000 2.162 44 G HA2 -0.342 3.620 3.960 0.003 0.000 0.260 44 G HA3 -0.342 3.620 3.960 0.003 0.000 0.260 44 G C 0.252 175.154 174.900 0.002 0.000 0.976 44 G CA -0.069 45.011 45.100 -0.033 0.000 0.655 44 G HN 0.228 nan 8.290 nan 0.000 0.533 45 R N 1.407 121.926 120.500 0.033 0.000 2.490 45 R HA 0.379 4.721 4.340 0.003 0.000 0.280 45 R C -2.051 174.249 176.300 0.001 0.000 1.077 45 R CA -1.278 54.858 56.100 0.060 0.000 1.065 45 R CB 0.636 31.008 30.300 0.119 0.000 1.003 45 R HN 0.196 nan 8.270 nan 0.000 0.470 46 P HA 0.023 nan 4.420 nan 0.000 0.268 46 P C -0.515 176.513 177.300 -0.453 0.000 1.205 46 P CA 0.372 63.254 63.100 -0.363 0.000 0.771 46 P CB 0.672 31.987 31.700 -0.643 0.000 0.858 47 I N 3.614 123.945 120.570 -0.398 0.000 2.328 47 I HA 0.247 4.419 4.170 0.003 0.000 0.287 47 I C -0.149 175.805 176.117 -0.271 0.000 1.012 47 I CA -0.783 60.390 61.300 -0.213 0.000 1.195 47 I CB 0.444 38.421 38.000 -0.039 0.000 1.350 47 I HN 0.245 nan 8.210 nan 0.000 0.464 48 Y N 5.258 125.518 120.300 -0.066 0.000 2.420 48 Y HA 0.617 5.169 4.550 0.003 0.000 0.334 48 Y C 0.083 175.958 175.900 -0.042 0.000 1.094 48 Y CA -1.055 56.977 58.100 -0.114 0.000 1.126 48 Y CB 1.738 40.029 38.460 -0.283 0.000 1.217 48 Y HN 0.139 nan 8.280 nan 0.000 0.462 49 V N 4.481 124.486 119.914 0.153 0.000 2.588 49 V HA 0.379 4.501 4.120 0.003 0.000 0.304 49 V C -0.553 175.578 176.094 0.061 0.000 1.042 49 V CA -1.055 61.295 62.300 0.085 0.000 0.877 49 V CB 2.042 33.896 31.823 0.051 0.000 0.996 49 V HN 0.566 nan 8.190 nan 0.000 0.425 50 L N 4.590 125.846 121.223 0.055 0.000 2.264 50 L HA 0.520 4.862 4.340 0.003 0.000 0.289 50 L C 0.176 176.982 176.870 -0.107 0.000 1.044 50 L CA -0.289 54.509 54.840 -0.071 0.000 0.807 50 L CB 1.208 43.254 42.059 -0.022 0.000 1.192 50 L HN 0.584 nan 8.230 nan 0.000 0.425 51 K N 3.896 124.121 120.400 -0.292 0.000 2.211 51 K HA 0.441 4.762 4.320 0.003 0.000 0.275 51 K C -1.419 174.847 176.600 -0.557 0.000 1.024 51 K CA -0.467 55.571 56.287 -0.415 0.000 0.887 51 K CB 0.765 33.088 32.500 -0.295 0.000 1.084 51 K HN 0.227 nan 8.250 nan 0.000 0.463 52 F N 2.227 121.979 119.950 -0.330 0.000 2.402 52 F HA 0.361 4.890 4.527 0.003 0.000 0.355 52 F C 0.303 175.913 175.800 -0.318 0.000 1.123 52 F CA -0.420 57.431 58.000 -0.249 0.000 1.021 52 F CB 2.020 40.911 39.000 -0.181 0.000 1.160 52 F HN 0.390 nan 8.300 nan 0.000 0.451 53 S N 0.674 116.274 115.700 -0.167 0.000 2.537 53 S HA 0.458 4.930 4.470 0.003 0.000 0.270 53 S C 0.150 174.624 174.600 -0.210 0.000 1.142 53 S CA -0.288 57.802 58.200 -0.184 0.000 0.870 53 S CB 1.373 64.486 63.200 -0.144 0.000 1.112 53 S HN 0.711 nan 8.310 nan 0.000 0.466 54 T N 0.359 114.781 114.554 -0.220 0.000 3.134 54 T HA 0.635 4.987 4.350 0.003 0.000 0.260 54 T C 1.006 175.642 174.700 -0.107 0.000 1.027 54 T CA 0.593 62.565 62.100 -0.213 0.000 0.913 54 T CB -0.195 68.509 68.868 -0.272 0.000 1.046 54 T HN 1.630 nan 8.240 nan 0.000 0.553 55 G N -0.300 108.450 108.800 -0.084 0.000 2.250 55 G HA2 0.464 4.426 3.960 0.003 0.000 0.252 55 G HA3 0.464 4.426 3.960 0.003 0.000 0.252 55 G C 0.074 174.955 174.900 -0.030 0.000 1.325 55 G CA -0.159 44.913 45.100 -0.047 0.000 1.091 55 G HN 1.668 nan 8.290 nan 0.000 0.476 56 G N -1.508 107.281 108.800 -0.019 0.000 2.828 56 G HA2 0.373 4.335 3.960 0.003 0.000 0.463 56 G HA3 0.373 4.335 3.960 0.003 0.000 0.463 56 G C 0.141 175.037 174.900 -0.006 0.000 1.394 56 G CA 0.917 46.010 45.100 -0.011 0.000 0.862 56 G HN 2.257 nan 8.290 nan 0.000 0.540 57 S N -0.179 115.515 115.700 -0.010 0.000 2.640 57 S HA 0.514 4.986 4.470 0.003 0.000 0.320 57 S C 0.536 175.113 174.600 -0.037 0.000 1.097 57 S CA 0.892 59.081 58.200 -0.019 0.000 1.092 57 S CB 0.394 63.580 63.200 -0.023 0.000 0.988 57 S HN 2.347 nan 8.310 nan 0.000 0.470 58 N N 3.094 121.761 118.700 -0.055 0.000 2.725 58 N HA -0.188 4.553 4.740 0.003 0.000 0.251 58 N C -0.461 175.018 175.510 -0.053 0.000 1.031 58 N CA 0.742 53.700 53.050 -0.153 0.000 0.720 58 N CB -1.097 37.251 38.487 -0.232 0.000 0.930 58 N HN 0.763 nan 8.380 nan 0.000 0.543 59 R N 0.106 120.629 120.500 0.037 0.000 2.734 59 R HA 0.174 4.516 4.340 0.003 0.000 0.266 59 R C -2.019 174.348 176.300 0.112 0.000 1.044 59 R CA -1.070 55.064 56.100 0.057 0.000 1.128 59 R CB 0.156 30.482 30.300 0.042 0.000 1.010 59 R HN 0.223 nan 8.270 nan 0.000 0.461 60 P HA -0.092 nan 4.420 nan 0.000 0.263 60 P C -1.213 176.140 177.300 0.087 0.000 1.175 60 P CA 0.735 63.893 63.100 0.097 0.000 0.761 60 P CB 0.748 32.499 31.700 0.085 0.000 0.794 61 A N 3.683 126.509 122.820 0.010 0.000 2.430 61 A HA 0.780 5.101 4.320 0.003 0.000 0.300 61 A C -0.888 176.866 177.584 0.283 0.000 1.124 61 A CA -0.726 51.317 52.037 0.010 0.000 0.766 61 A CB 1.053 19.789 19.000 -0.440 0.000 1.328 61 A HN 0.434 nan 8.150 nan 0.000 0.424 62 I N 1.355 122.194 120.570 0.449 0.000 2.406 62 I HA 0.286 4.458 4.170 0.003 0.000 0.290 62 I C -0.756 175.801 176.117 0.734 0.000 0.999 62 I CA -0.292 61.330 61.300 0.536 0.000 1.124 62 I CB 1.435 39.617 38.000 0.303 0.000 1.289 62 I HN 0.763 nan 8.210 nan 0.000 0.441 63 W N 8.638 130.246 121.300 0.513 0.000 2.469 63 W HA 0.691 5.352 4.660 0.002 0.000 0.320 63 W C -1.804 174.749 176.519 0.055 0.000 1.086 63 W CA -0.714 56.770 57.345 0.230 0.000 1.211 63 W CB 1.346 30.603 29.460 -0.338 0.000 1.298 63 W HN 0.313 nan 8.180 nan 0.000 0.525 64 I N 5.482 125.580 120.570 -0.786 0.000 2.500 64 I HA 0.110 4.282 4.170 0.003 0.000 0.286 64 I C -1.122 174.560 176.117 -0.726 0.000 1.063 64 I CA -0.593 60.431 61.300 -0.460 0.000 1.062 64 I CB 2.068 40.059 38.000 -0.016 0.000 1.223 64 I HN 0.341 nan 8.210 nan 0.000 0.435 65 D N 6.765 126.962 120.400 -0.338 0.000 2.350 65 D HA 0.781 5.423 4.640 0.003 0.000 0.245 65 D C -1.067 175.236 176.300 0.006 0.000 1.036 65 D CA -0.475 53.476 54.000 -0.083 0.000 0.848 65 D CB 2.098 43.129 40.800 0.384 0.000 1.307 65 D HN 0.199 nan 8.370 nan 0.000 0.469 66 L N 0.824 122.036 121.223 -0.017 0.000 2.376 66 L HA 0.756 5.098 4.340 0.003 0.000 0.258 66 L C 1.115 177.957 176.870 -0.045 0.000 1.013 66 L CA -0.682 54.130 54.840 -0.048 0.000 0.822 66 L CB 2.051 44.062 42.059 -0.079 0.000 1.388 66 L HN 0.813 nan 8.230 nan 0.000 0.413 67 G N 0.604 109.370 108.800 -0.057 0.000 2.179 67 G HA2 -0.302 3.660 3.960 0.003 0.000 0.257 67 G HA3 -0.302 3.660 3.960 0.003 0.000 0.257 67 G C 0.821 175.740 174.900 0.032 0.000 1.010 67 G CA 0.762 45.852 45.100 -0.016 0.000 0.736 67 G HN 0.743 nan 8.290 nan 0.000 0.513 68 I N -0.697 119.858 120.570 -0.026 0.000 2.493 68 I HA 0.021 4.193 4.170 0.003 0.000 0.254 68 I C 1.051 177.200 176.117 0.053 0.000 1.160 68 I CA 0.821 62.134 61.300 0.022 0.000 1.445 68 I CB 0.109 38.116 38.000 0.012 0.000 1.086 68 I HN 0.432 nan 8.210 nan 0.000 0.433 69 H N -0.153 118.993 119.070 0.126 0.000 2.661 69 H HA 0.150 4.708 4.556 0.003 0.000 0.290 69 H C 1.541 176.965 175.328 0.160 0.000 1.082 69 H CA -0.041 56.090 56.048 0.139 0.000 1.234 69 H CB 1.036 30.898 29.762 0.168 0.000 1.387 69 H HN 0.201 nan 8.280 nan 0.000 0.476 70 S N 3.501 119.407 115.700 0.342 0.000 2.380 70 S HA -0.348 4.124 4.470 0.003 0.000 0.229 70 S C 1.983 176.887 174.600 0.507 0.000 1.043 70 S CA 1.577 60.047 58.200 0.449 0.000 1.038 70 S CB -0.182 63.345 63.200 0.545 0.000 0.872 70 S HN 0.765 nan 8.310 nan 0.000 0.456 71 R N 1.736 122.382 120.500 0.243 0.000 2.280 71 R HA 0.114 4.456 4.340 0.003 0.000 0.207 71 R C 0.461 176.822 176.300 0.101 0.000 1.043 71 R CA 1.020 57.140 56.100 0.033 0.000 1.006 71 R CB -0.628 29.491 30.300 -0.302 0.000 0.885 71 R HN 0.456 nan 8.270 nan 0.000 0.467 72 E N 1.058 121.420 120.200 0.269 0.000 2.515 72 E HA -0.046 4.306 4.350 0.003 0.000 0.315 72 E C -0.213 176.661 176.600 0.457 0.000 1.523 72 E CA -0.473 56.164 56.400 0.395 0.000 1.704 72 E CB -0.103 29.837 29.700 0.399 0.000 1.395 72 E HN 0.357 nan 8.360 nan 0.000 0.490 73 W N 0.393 121.781 121.300 0.146 0.000 2.313 73 W HA -0.227 4.434 4.660 0.003 0.000 0.293 73 W C 1.851 178.522 176.519 0.253 0.000 1.216 73 W CA 0.445 57.862 57.345 0.120 0.000 1.223 73 W CB -0.574 28.718 29.460 -0.281 0.000 1.138 73 W HN 0.416 nan 8.180 nan 0.000 0.535 74 I N 1.024 121.890 120.570 0.494 0.000 2.454 74 I HA -0.268 3.904 4.170 0.003 0.000 0.254 74 I C 2.518 178.781 176.117 0.245 0.000 1.156 74 I CA 2.355 63.913 61.300 0.430 0.000 1.433 74 I CB -0.850 37.346 38.000 0.327 0.000 1.082 74 I HN 0.042 nan 8.210 nan 0.000 0.432 75 T N -2.057 112.622 114.554 0.208 0.000 2.732 75 T HA -0.183 4.169 4.350 0.003 0.000 0.261 75 T C 1.822 176.515 174.700 -0.011 0.000 1.040 75 T CA 1.321 63.463 62.100 0.069 0.000 1.145 75 T CB -0.607 68.303 68.868 0.071 0.000 0.866 75 T HN 0.363 nan 8.240 nan 0.000 0.427 76 Q N 1.645 121.448 119.800 0.005 0.000 2.124 76 Q HA 0.235 4.577 4.340 0.003 0.000 0.202 76 Q C 2.644 178.632 176.000 -0.020 0.000 0.977 76 Q CA 1.644 57.388 55.803 -0.097 0.000 0.850 76 Q CB -0.762 27.782 28.738 -0.324 0.000 0.901 76 Q HN 0.747 nan 8.270 nan 0.000 0.429 77 A N -0.212 122.673 122.820 0.108 0.000 1.969 77 A HA -0.151 4.171 4.320 0.003 0.000 0.218 77 A C 2.165 179.771 177.584 0.037 0.000 1.169 77 A CA 1.727 53.842 52.037 0.129 0.000 0.635 77 A CB -0.676 18.439 19.000 0.191 0.000 0.810 77 A HN 0.337 nan 8.150 nan 0.000 0.445 78 T N -0.510 114.006 114.554 -0.065 0.000 2.904 78 T HA 0.033 4.385 4.350 0.003 0.000 0.267 78 T C 1.935 176.381 174.700 -0.423 0.000 1.059 78 T CA 1.158 63.104 62.100 -0.256 0.000 1.137 78 T CB -0.368 68.264 68.868 -0.393 0.000 0.879 78 T HN 0.566 nan 8.240 nan 0.000 0.467 79 G N 1.029 109.641 108.800 -0.313 0.000 2.418 79 G HA2 -0.161 3.801 3.960 0.003 0.000 0.217 79 G HA3 -0.161 3.801 3.960 0.003 0.000 0.217 79 G C 1.673 176.510 174.900 -0.104 0.000 1.158 79 G CA 0.760 45.720 45.100 -0.234 0.000 0.771 79 G HN 0.421 nan 8.290 nan 0.000 0.545 80 V N -0.574 119.272 119.914 -0.114 0.000 2.343 80 V HA -0.149 3.973 4.120 0.003 0.000 0.247 80 V C 2.245 178.261 176.094 -0.129 0.000 1.051 80 V CA 1.813 63.946 62.300 -0.277 0.000 1.036 80 V CB -0.548 31.003 31.823 -0.453 0.000 0.654 80 V HN 0.625 nan 8.190 nan 0.000 0.451 81 W N -0.150 121.064 121.300 -0.144 0.000 2.358 81 W HA -0.171 4.490 4.660 0.002 0.000 0.303 81 W C 2.216 178.587 176.519 -0.245 0.000 1.208 81 W CA 1.352 58.601 57.345 -0.160 0.000 1.274 81 W CB -0.302 29.102 29.460 -0.092 0.000 1.138 81 W HN 0.208 nan 8.180 nan 0.000 0.515 82 F N 0.740 120.535 119.950 -0.259 0.000 2.069 82 F HA -0.206 4.323 4.527 0.003 0.000 0.298 82 F C 2.568 177.444 175.800 -1.540 0.000 1.113 82 F CA 1.675 59.160 58.000 -0.859 0.000 1.214 82 F CB -1.665 36.992 39.000 -0.572 0.000 0.978 82 F HN -0.016 nan 8.300 nan 0.000 0.474 83 A N -0.354 122.105 122.820 -0.601 0.000 1.892 83 A HA -0.290 4.032 4.320 0.003 0.000 0.218 83 A C 2.239 179.644 177.584 -0.299 0.000 1.188 83 A CA 2.304 54.159 52.037 -0.303 0.000 0.631 83 A CB -0.751 18.445 19.000 0.327 0.000 0.822 83 A HN 0.259 nan 8.150 nan 0.000 0.447 84 K N 0.122 120.357 120.400 -0.274 0.000 2.057 84 K HA -0.144 4.178 4.320 0.003 0.000 0.206 84 K C 1.981 178.189 176.600 -0.655 0.000 1.050 84 K CA 1.996 58.083 56.287 -0.334 0.000 0.935 84 K CB -0.273 31.985 32.500 -0.404 0.000 0.715 84 K HN 0.274 nan 8.250 nan 0.000 0.439 85 K N -0.051 119.698 120.400 -1.086 0.000 2.074 85 K HA -0.120 4.202 4.320 0.003 0.000 0.209 85 K C 1.781 177.850 176.600 -0.886 0.000 1.048 85 K CA 1.687 57.230 56.287 -1.239 0.000 0.926 85 K CB -0.551 30.870 32.500 -1.797 0.000 0.713 85 K HN 0.134 nan 8.250 nan 0.000 0.444 86 F N 0.812 120.240 119.950 -0.870 0.000 2.171 86 F HA -0.125 4.405 4.527 0.004 0.000 0.300 86 F C 2.460 178.167 175.800 -0.155 0.000 1.090 86 F CA 1.654 59.288 58.000 -0.610 0.000 1.293 86 F CB -1.754 36.870 39.000 -0.626 0.000 1.013 86 F HN 0.281 nan 8.300 nan 0.000 0.486 87 T N -2.638 111.874 114.554 -0.070 0.000 2.995 87 T HA -0.070 4.282 4.350 0.003 0.000 0.269 87 T C 1.541 176.120 174.700 -0.201 0.000 1.091 87 T CA 1.168 63.129 62.100 -0.232 0.000 1.128 87 T CB -0.298 68.151 68.868 -0.698 0.000 0.891 87 T HN 0.367 nan 8.240 nan 0.000 0.492 88 E N 0.777 120.852 120.200 -0.208 0.000 2.190 88 E HA 0.000 4.352 4.350 0.003 0.000 0.191 88 E C 1.445 177.995 176.600 -0.083 0.000 0.978 88 E CA 0.814 57.121 56.400 -0.154 0.000 0.839 88 E CB 0.079 29.630 29.700 -0.247 0.000 0.787 88 E HN 0.451 nan 8.360 nan 0.000 0.473 89 D N -0.281 120.064 120.400 -0.091 0.000 2.305 89 D HA -0.058 4.584 4.640 0.003 0.000 0.206 89 D C -0.091 176.383 176.300 0.289 0.000 0.974 89 D CA 0.248 54.266 54.000 0.030 0.000 0.871 89 D CB 0.021 40.731 40.800 -0.150 0.000 0.947 89 D HN 0.058 nan 8.370 nan 0.000 0.516 90 Y N 0.858 121.340 120.300 0.303 0.000 2.569 90 Y HA 0.336 4.888 4.550 0.002 0.000 0.332 90 Y C 1.452 177.405 175.900 0.089 0.000 1.120 90 Y CA 0.709 58.935 58.100 0.210 0.000 1.416 90 Y CB 0.269 38.794 38.460 0.109 0.000 1.210 90 Y HN 0.173 nan 8.280 nan 0.000 0.528 91 G N 4.406 112.809 108.800 -0.661 0.000 2.175 91 G HA2 -0.236 3.726 3.960 0.003 0.000 0.244 91 G HA3 -0.236 3.726 3.960 0.003 0.000 0.244 91 G C 0.691 175.475 174.900 -0.195 0.000 0.982 91 G CA 0.489 45.289 45.100 -0.499 0.000 0.641 91 G HN 0.538 nan 8.290 nan 0.000 0.527 92 Q N -0.398 119.344 119.800 -0.097 0.000 2.586 92 Q HA 0.201 4.543 4.340 0.003 0.000 0.243 92 Q C 0.266 176.265 176.000 -0.003 0.000 0.846 92 Q CA 0.849 56.630 55.803 -0.036 0.000 0.959 92 Q CB 0.361 29.091 28.738 -0.013 0.000 1.227 92 Q HN 0.527 nan 8.270 nan 0.000 0.611 93 D N 1.949 122.379 120.400 0.051 0.000 2.329 93 D HA 0.201 4.843 4.640 0.003 0.000 0.232 93 D C -1.889 174.456 176.300 0.074 0.000 1.088 93 D CA -2.039 52.011 54.000 0.083 0.000 0.835 93 D CB 1.931 42.826 40.800 0.158 0.000 1.078 93 D HN -0.212 nan 8.370 nan 0.000 0.495 94 P HA -0.232 nan 4.420 nan 0.000 0.216 94 P C 1.310 178.623 177.300 0.021 0.000 1.157 94 P CA 1.025 64.126 63.100 0.002 0.000 0.880 94 P CB 0.194 31.889 31.700 -0.008 0.000 0.791 95 S N -2.069 113.658 115.700 0.044 0.000 2.348 95 S HA -0.186 4.285 4.470 0.003 0.000 0.221 95 S C 1.819 176.480 174.600 0.103 0.000 1.033 95 S CA 1.035 59.261 58.200 0.043 0.000 1.010 95 S CB -1.111 62.102 63.200 0.022 0.000 0.891 95 S HN -0.007 nan 8.310 nan 0.000 0.442 96 F N 2.305 122.279 119.950 0.039 0.000 2.134 96 F HA -0.042 4.487 4.527 0.003 0.000 0.299 96 F C 2.419 178.278 175.800 0.099 0.000 1.097 96 F CA 2.008 60.063 58.000 0.093 0.000 1.264 96 F CB -1.115 37.999 39.000 0.191 0.000 1.001 96 F HN 0.194 nan 8.300 nan 0.000 0.479 97 T N 0.513 115.089 114.554 0.037 0.000 2.720 97 T HA -0.188 4.164 4.350 0.003 0.000 0.268 97 T C 2.242 176.930 174.700 -0.019 0.000 1.037 97 T CA 1.477 63.558 62.100 -0.032 0.000 1.144 97 T CB -0.844 67.927 68.868 -0.161 0.000 0.864 97 T HN 0.353 nan 8.240 nan 0.000 0.444 98 A N 0.992 123.789 122.820 -0.038 0.000 1.933 98 A HA -0.022 4.300 4.320 0.003 0.000 0.218 98 A C 2.281 179.822 177.584 -0.072 0.000 1.175 98 A CA 1.189 53.202 52.037 -0.039 0.000 0.628 98 A CB -0.753 18.226 19.000 -0.035 0.000 0.814 98 A HN 0.535 nan 8.150 nan 0.000 0.444 99 I N -1.156 119.340 120.570 -0.123 0.000 2.179 99 I HA -0.208 3.964 4.170 0.003 0.000 0.242 99 I C 2.223 178.207 176.117 -0.222 0.000 1.088 99 I CA 0.926 62.131 61.300 -0.159 0.000 1.357 99 I CB -0.195 37.706 38.000 -0.165 0.000 1.051 99 I HN 0.257 nan 8.210 nan 0.000 0.409 100 L N 0.244 121.256 121.223 -0.353 0.000 2.395 100 L HA -0.115 4.227 4.340 0.003 0.000 0.218 100 L C 1.646 178.393 176.870 -0.204 0.000 1.130 100 L CA 1.687 56.306 54.840 -0.369 0.000 0.826 100 L CB -0.777 40.917 42.059 -0.608 0.000 0.941 100 L HN 0.163 nan 8.230 nan 0.000 0.451 101 D N -1.781 118.579 120.400 -0.068 0.000 2.347 101 D HA 0.004 4.646 4.640 0.003 0.000 0.215 101 D C 1.692 177.970 176.300 -0.037 0.000 0.976 101 D CA 0.716 54.709 54.000 -0.011 0.000 0.884 101 D CB 0.527 41.356 40.800 0.048 0.000 0.915 101 D HN 0.240 nan 8.370 nan 0.000 0.526 102 S N -1.162 114.506 115.700 -0.053 0.000 2.649 102 S HA 0.273 4.745 4.470 0.003 0.000 0.246 102 S C 0.659 175.241 174.600 -0.030 0.000 1.057 102 S CA -0.221 57.959 58.200 -0.033 0.000 1.051 102 S CB 1.441 64.627 63.200 -0.022 0.000 1.018 102 S HN 0.054 nan 8.310 nan 0.000 0.569 103 M N 1.161 120.727 119.600 -0.057 0.000 2.658 103 M HA 0.493 4.974 4.480 0.003 0.000 0.295 103 M C -1.778 174.485 176.300 -0.062 0.000 1.248 103 M CA -0.749 54.532 55.300 -0.032 0.000 0.843 103 M CB 1.856 34.447 32.600 -0.016 0.000 1.749 103 M HN -0.161 nan 8.290 nan 0.000 0.464 104 D N 1.336 121.736 120.400 0.000 0.000 2.228 104 D HA 0.683 5.325 4.640 0.003 0.000 0.247 104 D C -1.052 175.246 176.300 -0.003 0.000 0.995 104 D CA -0.138 53.834 54.000 -0.047 0.000 0.903 104 D CB 1.904 42.715 40.800 0.020 0.000 1.205 104 D HN 0.383 nan 8.370 nan 0.000 0.459 105 I N 1.412 121.914 120.570 -0.114 0.000 2.436 105 I HA 0.328 4.500 4.170 0.003 0.000 0.289 105 I C -0.910 175.206 176.117 -0.001 0.000 1.010 105 I CA -0.776 60.538 61.300 0.024 0.000 1.098 105 I CB 1.270 39.167 38.000 -0.172 0.000 1.266 105 I HN 0.077 nan 8.210 nan 0.000 0.434 106 F N 6.714 126.846 119.950 0.304 0.000 2.402 106 F HA 0.475 5.003 4.527 0.002 0.000 0.355 106 F C -0.336 175.428 175.800 -0.059 0.000 1.123 106 F CA -0.668 57.485 58.000 0.255 0.000 1.021 106 F CB 1.542 40.855 39.000 0.521 0.000 1.160 106 F HN 0.217 nan 8.300 nan 0.000 0.451 107 L N 3.926 125.238 121.223 0.149 0.000 2.298 107 L HA 0.451 4.793 4.340 0.003 0.000 0.284 107 L C -0.438 176.388 176.870 -0.074 0.000 1.013 107 L CA -0.282 54.575 54.840 0.028 0.000 0.824 107 L CB 1.385 43.643 42.059 0.332 0.000 1.221 107 L HN 0.639 nan 8.230 nan 0.000 0.418 108 E N 4.834 124.872 120.200 -0.270 0.000 2.070 108 E HA 0.243 4.595 4.350 0.003 0.000 0.261 108 E C 0.523 177.105 176.600 -0.030 0.000 0.926 108 E CA -0.208 56.127 56.400 -0.109 0.000 0.760 108 E CB 0.676 30.324 29.700 -0.087 0.000 1.133 108 E HN 0.794 nan 8.360 nan 0.000 0.420 109 I N 2.981 123.570 120.570 0.032 0.000 2.252 109 I HA -0.114 4.058 4.170 0.003 0.000 0.245 109 I C 0.401 176.492 176.117 -0.044 0.000 1.102 109 I CA 0.653 61.955 61.300 0.004 0.000 1.385 109 I CB 0.286 38.314 38.000 0.047 0.000 1.064 109 I HN 0.317 nan 8.210 nan 0.000 0.414 110 V N 0.917 120.843 119.914 0.019 0.000 2.320 110 V HA 0.132 4.254 4.120 0.003 0.000 0.268 110 V C 0.845 176.985 176.094 0.078 0.000 1.021 110 V CA -0.216 62.059 62.300 -0.041 0.000 0.813 110 V CB 0.565 32.356 31.823 -0.053 0.000 1.054 110 V HN 0.162 nan 8.190 nan 0.000 0.444 111 T N 1.062 115.665 114.554 0.081 0.000 2.962 111 T HA -0.101 4.251 4.350 0.003 0.000 0.270 111 T C 0.977 175.766 174.700 0.149 0.000 1.088 111 T CA 1.447 63.636 62.100 0.148 0.000 1.127 111 T CB -0.169 68.812 68.868 0.188 0.000 0.883 111 T HN 0.673 nan 8.240 nan 0.000 0.493 112 N N 1.065 119.852 118.700 0.145 0.000 2.841 112 N HA 0.144 4.886 4.740 0.003 0.000 0.257 112 N C -2.100 173.550 175.510 0.233 0.000 1.396 112 N CA -1.900 51.263 53.050 0.188 0.000 0.823 112 N CB 1.443 40.059 38.487 0.214 0.000 1.162 112 N HN 0.005 nan 8.380 nan 0.000 0.503 113 P HA -0.107 nan 4.420 nan 0.000 0.217 113 P C 0.317 177.779 177.300 0.269 0.000 1.150 113 P CA 1.168 64.417 63.100 0.249 0.000 0.832 113 P CB 0.473 32.304 31.700 0.220 0.000 0.787 114 D N 0.185 120.722 120.400 0.228 0.000 2.117 114 D HA -0.093 4.548 4.640 0.003 0.000 0.197 114 D C 2.401 178.854 176.300 0.255 0.000 0.987 114 D CA 1.734 55.856 54.000 0.204 0.000 0.829 114 D CB -1.183 39.720 40.800 0.172 0.000 0.961 114 D HN 0.210 nan 8.370 nan 0.000 0.460 115 G N -0.086 108.912 108.800 0.330 0.000 2.408 115 G HA2 -0.260 3.702 3.960 0.003 0.000 0.217 115 G HA3 -0.260 3.702 3.960 0.003 0.000 0.217 115 G C 1.456 176.683 174.900 0.544 0.000 1.150 115 G CA 0.156 45.542 45.100 0.477 0.000 0.776 115 G HN 0.172 nan 8.290 nan 0.000 0.542 116 F N 2.550 122.686 119.950 0.311 0.000 2.102 116 F HA 0.022 4.551 4.527 0.004 0.000 0.298 116 F C 2.792 178.797 175.800 0.343 0.000 1.105 116 F CA 1.037 59.225 58.000 0.313 0.000 1.239 116 F CB -0.535 38.577 39.000 0.187 0.000 0.991 116 F HN 0.226 nan 8.300 nan 0.000 0.474 117 A N -0.636 122.334 122.820 0.250 0.000 1.933 117 A HA -0.231 4.091 4.320 0.003 0.000 0.218 117 A C 2.166 179.846 177.584 0.160 0.000 1.175 117 A CA 1.556 53.655 52.037 0.103 0.000 0.628 117 A CB -1.553 17.508 19.000 0.103 0.000 0.814 117 A HN 0.456 nan 8.150 nan 0.000 0.444 118 F N 1.668 121.650 119.950 0.053 0.000 2.234 118 F HA -0.125 4.403 4.527 0.003 0.000 0.299 118 F C 2.702 178.528 175.800 0.042 0.000 1.087 118 F CA 2.076 60.060 58.000 -0.026 0.000 1.340 118 F CB -0.373 38.506 39.000 -0.201 0.000 1.031 118 F HN 0.350 nan 8.300 nan 0.000 0.500 119 T N -3.634 111.066 114.554 0.244 0.000 3.035 119 T HA -0.154 4.198 4.350 0.003 0.000 0.268 119 T C 1.856 176.578 174.700 0.037 0.000 1.109 119 T CA 1.415 63.614 62.100 0.165 0.000 1.119 119 T CB -0.590 68.506 68.868 0.380 0.000 0.900 119 T HN 0.394 nan 8.240 nan 0.000 0.503 120 H N 0.001 119.087 119.070 0.027 0.000 2.520 120 H HA 0.290 4.848 4.556 0.003 0.000 0.279 120 H C 2.439 177.717 175.328 -0.084 0.000 0.990 120 H CA 1.188 57.230 56.048 -0.011 0.000 1.288 120 H CB 0.451 30.100 29.762 -0.188 0.000 1.446 120 H HN 0.515 nan 8.280 nan 0.000 0.538 121 S N -0.655 115.015 115.700 -0.049 0.000 2.502 121 S HA 0.012 4.484 4.470 0.003 0.000 0.228 121 S C 1.543 175.972 174.600 -0.284 0.000 1.061 121 S CA 0.264 58.382 58.200 -0.138 0.000 0.935 121 S CB 0.528 63.660 63.200 -0.113 0.000 0.809 121 S HN 0.224 nan 8.310 nan 0.000 0.510 122 Q N 0.190 119.653 119.800 -0.562 0.000 2.527 122 Q HA 0.380 4.722 4.340 0.003 0.000 0.252 122 Q C -0.317 175.357 176.000 -0.543 0.000 0.827 122 Q CA 0.281 55.672 55.803 -0.688 0.000 0.979 122 Q CB 0.099 28.090 28.738 -1.244 0.000 1.248 122 Q HN 0.443 nan 8.270 nan 0.000 0.578 123 N N 0.746 119.102 118.700 -0.573 0.000 2.581 123 N HA 0.138 4.879 4.740 0.003 0.000 0.279 123 N C 0.154 175.639 175.510 -0.042 0.000 1.124 123 N CA 0.027 52.978 53.050 -0.165 0.000 0.833 123 N CB 1.514 40.064 38.487 0.104 0.000 1.338 123 N HN -0.138 nan 8.380 nan 0.000 0.533 124 R N 3.213 123.643 120.500 -0.116 0.000 2.159 124 R HA 0.089 4.431 4.340 0.003 0.000 0.237 124 R C 0.683 176.875 176.300 -0.179 0.000 1.131 124 R CA 1.617 57.586 56.100 -0.219 0.000 0.982 124 R CB -0.218 29.879 30.300 -0.338 0.000 0.868 124 R HN 0.684 nan 8.270 nan 0.000 0.453 125 L N -0.125 121.065 121.223 -0.055 0.000 2.653 125 L HA 0.188 4.530 4.340 0.003 0.000 0.231 125 L C 0.354 177.237 176.870 0.022 0.000 1.153 125 L CA -0.719 54.081 54.840 -0.068 0.000 0.933 125 L CB -0.158 41.874 42.059 -0.046 0.000 1.175 125 L HN 0.222 nan 8.230 nan 0.000 0.473 126 W N 2.933 124.245 121.300 0.021 0.000 2.210 126 W HA 0.033 4.695 4.660 0.003 0.000 0.330 126 W C 0.993 177.543 176.519 0.053 0.000 1.334 126 W CA 0.176 57.588 57.345 0.112 0.000 1.227 126 W CB 0.761 30.440 29.460 0.365 0.000 1.178 126 W HN 0.314 nan 8.180 nan 0.000 0.560 127 R N 2.627 122.796 120.500 -0.552 0.000 2.435 127 R HA 0.206 4.548 4.340 0.003 0.000 0.221 127 R C 0.138 176.318 176.300 -0.201 0.000 0.885 127 R CA -0.223 55.700 56.100 -0.296 0.000 1.018 127 R CB 0.240 30.305 30.300 -0.392 0.000 1.259 127 R HN 0.212 nan 8.270 nan 0.000 0.597 128 K N 1.642 121.688 120.400 -0.589 0.000 2.318 128 K HA 0.168 4.490 4.320 0.003 0.000 0.243 128 K C 0.275 177.020 176.600 0.242 0.000 1.047 128 K CA 0.110 56.301 56.287 -0.160 0.000 0.937 128 K CB 0.705 33.042 32.500 -0.272 0.000 1.225 128 K HN 0.118 nan 8.250 nan 0.000 0.506 129 T N -1.045 113.645 114.554 0.228 0.000 2.753 129 T HA 0.207 4.558 4.350 0.003 0.000 0.309 129 T C 0.769 175.639 174.700 0.283 0.000 1.043 129 T CA -0.508 61.732 62.100 0.234 0.000 0.964 129 T CB 0.483 69.408 68.868 0.095 0.000 1.206 129 T HN 0.327 nan 8.240 nan 0.000 0.528 130 R N 0.505 121.056 120.500 0.086 0.000 2.613 130 R HA 0.262 4.604 4.340 0.003 0.000 0.361 130 R C 0.450 176.568 176.300 -0.303 0.000 1.072 130 R CA -0.248 55.804 56.100 -0.081 0.000 1.089 130 R CB -0.252 29.974 30.300 -0.123 0.000 1.343 130 R HN 0.849 nan 8.270 nan 0.000 0.571 131 S N -0.416 114.994 115.700 -0.483 0.000 2.562 131 S HA 0.261 4.733 4.470 0.003 0.000 0.281 131 S C 0.619 174.840 174.600 -0.632 0.000 1.333 131 S CA -0.570 56.937 58.200 -1.154 0.000 1.052 131 S CB 1.700 64.478 63.200 -0.703 0.000 0.884 131 S HN -0.079 nan 8.310 nan 0.000 0.506 132 V N 3.220 122.765 119.914 -0.615 0.000 2.465 132 V HA 0.315 4.437 4.120 0.003 0.000 0.279 132 V C 0.583 176.633 176.094 -0.073 0.000 1.045 132 V CA -0.531 61.670 62.300 -0.164 0.000 0.938 132 V CB 1.295 33.126 31.823 0.015 0.000 0.986 132 V HN 1.045 nan 8.190 nan 0.000 0.467 133 T N 3.710 118.245 114.554 -0.031 0.000 2.845 133 T HA 0.186 4.538 4.350 0.003 0.000 0.288 133 T C 1.375 176.084 174.700 0.015 0.000 0.980 133 T CA 0.220 62.323 62.100 0.005 0.000 1.071 133 T CB 1.462 70.326 68.868 -0.007 0.000 0.941 133 T HN 0.995 nan 8.240 nan 0.000 0.487 134 S N 3.075 118.795 115.700 0.034 0.000 2.427 134 S HA -0.149 4.323 4.470 0.003 0.000 0.231 134 S C 1.240 175.852 174.600 0.019 0.000 1.045 134 S CA 1.013 59.234 58.200 0.035 0.000 1.154 134 S CB -0.496 62.731 63.200 0.047 0.000 1.093 134 S HN 0.513 nan 8.310 nan 0.000 0.422 135 S N 1.535 117.242 115.700 0.012 0.000 3.334 135 S HA 0.678 5.150 4.470 0.003 0.000 0.188 135 S C -0.355 174.233 174.600 -0.020 0.000 1.404 135 S CA -0.367 57.833 58.200 -0.000 0.000 1.040 135 S CB 0.002 63.204 63.200 0.003 0.000 1.352 135 S HN 0.626 nan 8.310 nan 0.000 0.501 136 S N 0.922 116.608 115.700 -0.023 0.000 2.558 136 S HA 0.418 4.890 4.470 0.003 0.000 0.277 136 S C -0.019 174.564 174.600 -0.028 0.000 1.143 136 S CA -0.682 57.493 58.200 -0.041 0.000 0.865 136 S CB 0.574 63.725 63.200 -0.080 0.000 1.102 136 S HN 0.390 nan 8.310 nan 0.000 0.454 137 L N 1.636 122.843 121.223 -0.026 0.000 2.567 137 L HA 0.290 4.631 4.340 0.003 0.000 0.225 137 L C 0.392 177.258 176.870 -0.006 0.000 1.119 137 L CA 0.099 54.933 54.840 -0.011 0.000 0.871 137 L CB 0.083 42.139 42.059 -0.006 0.000 1.036 137 L HN 0.502 nan 8.230 nan 0.000 0.459 138 c N 0.082 118.672 118.600 -0.017 0.000 2.459 138 c HA 0.537 5.109 4.570 0.003 0.000 0.374 138 c C 0.568 174.672 174.090 0.022 0.000 1.241 138 c CA -0.675 55.660 56.329 0.010 0.000 2.352 138 c CB 1.811 44.305 42.510 -0.026 0.000 2.490 138 c HN -0.027 nan 8.230 nan 0.000 0.583 139 V N 1.680 121.657 119.914 0.106 0.000 2.769 139 V HA 0.922 5.044 4.120 0.003 0.000 0.312 139 V C 0.407 176.662 176.094 0.269 0.000 1.061 139 V CA 0.557 62.916 62.300 0.099 0.000 0.931 139 V CB 1.211 33.007 31.823 -0.045 0.000 1.010 139 V HN 1.476 nan 8.190 nan 0.000 0.433 140 G N 2.314 111.208 108.800 0.157 0.000 2.730 140 G HA2 0.093 4.055 3.960 0.003 0.000 0.686 140 G HA3 0.093 4.055 3.960 0.003 0.000 0.686 140 G C -1.221 173.779 174.900 0.167 0.000 1.343 140 G CA -0.294 44.924 45.100 0.197 0.000 0.826 140 G HN 1.053 nan 8.290 nan 0.000 0.582 141 V N 0.928 120.897 119.914 0.090 0.000 2.876 141 V HA 0.560 4.682 4.120 0.003 0.000 0.312 141 V C -0.336 175.775 176.094 0.028 0.000 1.085 141 V CA -0.495 61.821 62.300 0.027 0.000 0.945 141 V CB 2.015 33.772 31.823 -0.110 0.000 1.017 141 V HN 0.979 nan 8.190 nan 0.000 0.428 142 D N 2.713 123.131 120.400 0.031 0.000 2.383 142 D HA 0.280 4.922 4.640 0.003 0.000 0.245 142 D C 1.085 177.487 176.300 0.169 0.000 1.263 142 D CA 0.390 54.468 54.000 0.130 0.000 0.936 142 D CB 1.556 42.438 40.800 0.135 0.000 1.053 142 D HN 0.664 nan 8.370 nan 0.000 0.507 143 A N 4.502 127.426 122.820 0.174 0.000 2.032 143 A HA -0.257 4.065 4.320 0.003 0.000 0.221 143 A C 1.817 179.582 177.584 0.302 0.000 1.165 143 A CA 1.184 53.306 52.037 0.143 0.000 0.645 143 A CB -0.307 18.770 19.000 0.128 0.000 0.807 143 A HN 0.552 nan 8.150 nan 0.000 0.453 144 N N -0.766 118.141 118.700 0.344 0.000 2.322 144 N HA 0.096 4.837 4.740 0.003 0.000 0.216 144 N C 0.796 176.560 175.510 0.423 0.000 1.144 144 N CA 0.158 53.475 53.050 0.446 0.000 0.830 144 N CB -0.135 38.505 38.487 0.255 0.000 1.034 144 N HN 0.449 nan 8.380 nan 0.000 0.484 145 R N -1.233 119.492 120.500 0.375 0.000 2.549 145 R HA 0.222 4.564 4.340 0.003 0.000 0.399 145 R C 0.561 177.044 176.300 0.306 0.000 0.964 145 R CA -0.066 56.207 56.100 0.288 0.000 1.173 145 R CB 0.166 30.579 30.300 0.188 0.000 1.535 145 R HN 0.168 nan 8.270 nan 0.000 0.551 146 N N -0.071 118.820 118.700 0.317 0.000 2.236 146 N HA 0.017 4.759 4.740 0.003 0.000 0.196 146 N C -0.485 175.059 175.510 0.057 0.000 1.114 146 N CA -0.111 53.058 53.050 0.198 0.000 0.859 146 N CB 0.453 38.903 38.487 -0.062 0.000 0.982 146 N HN 0.013 nan 8.380 nan 0.000 0.493 147 W N 1.444 122.786 121.300 0.070 0.000 2.150 147 W HA 0.141 4.803 4.660 0.003 0.000 0.341 147 W C 0.604 177.140 176.519 0.028 0.000 1.276 147 W CA -0.392 56.922 57.345 -0.053 0.000 1.238 147 W CB 0.239 29.687 29.460 -0.020 0.000 1.128 147 W HN -0.016 nan 8.180 nan 0.000 0.581 148 D N 1.850 122.342 120.400 0.153 0.000 2.608 148 D HA 0.383 5.025 4.640 0.003 0.000 0.224 148 D C -0.862 175.605 176.300 0.280 0.000 1.123 148 D CA 0.172 54.274 54.000 0.171 0.000 1.030 148 D CB -0.552 40.305 40.800 0.095 0.000 1.093 148 D HN 0.358 nan 8.370 nan 0.000 0.497 149 A N 1.412 124.335 122.820 0.171 0.000 2.684 149 A HA 0.577 4.898 4.320 0.003 0.000 0.289 149 A C 0.869 178.180 177.584 -0.455 0.000 1.139 149 A CA -0.311 51.687 52.037 -0.064 0.000 0.793 149 A CB 0.525 19.622 19.000 0.162 0.000 1.334 149 A HN 0.537 nan 8.150 nan 0.000 0.408 150 G N 0.981 109.352 108.800 -0.715 0.000 2.225 150 G HA2 -0.217 3.745 3.960 0.003 0.000 0.267 150 G HA3 -0.217 3.745 3.960 0.003 0.000 0.267 150 G C 0.115 174.866 174.900 -0.248 0.000 1.024 150 G CA 0.483 45.155 45.100 -0.713 0.000 0.784 150 G HN 1.796 nan 8.290 nan 0.000 0.507 151 F N 0.807 120.624 119.950 -0.220 0.000 2.608 151 F HA 0.390 4.919 4.527 0.003 0.000 0.380 151 F C 1.545 177.208 175.800 -0.228 0.000 1.083 151 F CA 1.415 59.309 58.000 -0.176 0.000 1.266 151 F CB 0.531 39.446 39.000 -0.141 0.000 1.076 151 F HN 1.074 nan 8.300 nan 0.000 0.574 152 G N 3.855 111.844 108.800 -1.352 0.000 2.179 152 G HA2 -0.289 3.673 3.960 0.003 0.000 0.260 152 G HA3 -0.289 3.673 3.960 0.003 0.000 0.260 152 G C 0.470 175.139 174.900 -0.385 0.000 0.977 152 G CA 0.270 44.726 45.100 -1.073 0.000 0.641 152 G HN 0.684 nan 8.290 nan 0.000 0.533 153 K N 0.551 120.802 120.400 -0.250 0.000 2.127 153 K HA 0.695 5.017 4.320 0.003 0.000 0.240 153 K C 1.083 177.654 176.600 -0.048 0.000 1.024 153 K CA -0.260 55.971 56.287 -0.094 0.000 0.918 153 K CB 0.735 33.214 32.500 -0.034 0.000 1.108 153 K HN 0.644 nan 8.250 nan 0.000 0.485 154 A N 0.139 122.951 122.820 -0.014 0.000 2.603 154 A HA 0.268 4.590 4.320 0.003 0.000 0.235 154 A C 1.014 178.590 177.584 -0.013 0.000 1.035 154 A CA 1.249 53.278 52.037 -0.013 0.000 0.755 154 A CB -0.882 18.113 19.000 -0.007 0.000 0.954 154 A HN 0.907 nan 8.150 nan 0.000 0.511 155 G N -0.231 108.540 108.800 -0.049 0.000 2.154 155 G HA2 0.417 4.379 3.960 0.003 0.000 0.186 155 G HA3 0.417 4.379 3.960 0.003 0.000 0.186 155 G C 0.110 174.975 174.900 -0.059 0.000 1.000 155 G CA 0.491 45.544 45.100 -0.077 0.000 0.664 155 G HN 2.602 nan 8.290 nan 0.000 0.513 156 A N -1.242 121.557 122.820 -0.035 0.000 2.601 156 A HA 0.937 5.259 4.320 0.003 0.000 0.291 156 A C -0.363 177.216 177.584 -0.009 0.000 1.075 156 A CA 0.537 52.576 52.037 0.002 0.000 0.671 156 A CB 1.051 20.097 19.000 0.076 0.000 1.277 156 A HN 1.737 nan 8.150 nan 0.000 0.417 157 S N -0.425 115.222 115.700 -0.088 0.000 2.501 157 S HA 0.564 5.036 4.470 0.003 0.000 0.301 157 S C 0.919 175.281 174.600 -0.397 0.000 1.096 157 S CA 0.288 58.402 58.200 -0.142 0.000 1.063 157 S CB 1.187 64.333 63.200 -0.090 0.000 1.042 157 S HN 1.782 nan 8.310 nan 0.000 0.494 158 S N 2.320 117.876 115.700 -0.239 0.000 2.577 158 S HA 0.187 4.659 4.470 0.003 0.000 0.219 158 S C 0.541 175.096 174.600 -0.076 0.000 0.962 158 S CA -0.314 57.772 58.200 -0.190 0.000 0.921 158 S CB -0.014 63.241 63.200 0.091 0.000 0.789 158 S HN 0.536 nan 8.310 nan 0.000 0.497 159 S N 2.687 118.288 115.700 -0.165 0.000 2.430 159 S HA 0.427 4.899 4.470 0.003 0.000 0.289 159 S C -1.857 172.349 174.600 -0.657 0.000 1.143 159 S CA -1.672 56.346 58.200 -0.303 0.000 1.067 159 S CB 0.944 64.036 63.200 -0.180 0.000 0.964 159 S HN 0.029 nan 8.310 nan 0.000 0.485 160 P HA -0.080 nan 4.420 nan 0.000 0.217 160 P C 0.941 177.927 177.300 -0.523 0.000 1.148 160 P CA 1.095 63.416 63.100 -1.299 0.000 0.834 160 P CB 0.049 31.312 31.700 -0.729 0.000 0.783 161 c N -1.983 116.426 118.600 -0.317 0.000 2.500 161 c HA 0.125 4.697 4.570 0.003 0.000 0.273 161 c C 1.610 175.629 174.090 -0.118 0.000 1.428 161 c CA -0.010 56.226 56.329 -0.155 0.000 1.766 161 c CB -1.525 40.920 42.510 -0.109 0.000 1.817 161 c HN 0.230 nan 8.230 nan 0.000 0.543 162 S N 0.833 116.452 115.700 -0.136 0.000 2.576 162 S HA 0.048 4.520 4.470 0.003 0.000 0.276 162 S C 1.182 175.737 174.600 -0.074 0.000 1.339 162 S CA -0.078 58.069 58.200 -0.087 0.000 1.039 162 S CB 0.487 63.642 63.200 -0.075 0.000 0.902 162 S HN 0.418 nan 8.310 nan 0.000 0.516 163 E N 1.814 121.956 120.200 -0.098 0.000 2.418 163 E HA -0.052 4.300 4.350 0.003 0.000 0.197 163 E C 1.231 177.767 176.600 -0.107 0.000 1.026 163 E CA 1.061 57.371 56.400 -0.150 0.000 0.862 163 E CB -0.109 29.499 29.700 -0.153 0.000 0.799 163 E HN 0.821 nan 8.360 nan 0.000 0.518 164 T N -2.189 112.334 114.554 -0.051 0.000 3.266 164 T HA 0.062 4.414 4.350 0.003 0.000 0.278 164 T C 0.125 174.829 174.700 0.008 0.000 1.010 164 T CA -0.696 61.392 62.100 -0.019 0.000 0.909 164 T CB -0.645 68.202 68.868 -0.035 0.000 1.122 164 T HN -0.071 nan 8.240 nan 0.000 0.536 165 Y N 4.347 124.563 120.300 -0.139 0.000 2.632 165 Y HA 0.176 4.729 4.550 0.004 0.000 0.329 165 Y C 1.293 177.120 175.900 -0.121 0.000 1.174 165 Y CA -0.824 57.151 58.100 -0.209 0.000 1.469 165 Y CB 0.477 38.836 38.460 -0.167 0.000 1.242 165 Y HN 0.497 nan 8.280 nan 0.000 0.540 166 H N 3.423 122.283 119.070 -0.351 0.000 2.548 166 H HA 0.424 4.982 4.556 0.003 0.000 0.268 166 H C 1.003 176.050 175.328 -0.468 0.000 0.975 166 H CA -0.306 55.528 56.048 -0.357 0.000 1.195 166 H CB -0.433 29.091 29.762 -0.398 0.000 1.397 166 H HN 0.901 nan 8.280 nan 0.000 0.572 167 G N 0.330 108.460 108.800 -1.117 0.000 2.661 167 G HA2 -0.237 3.725 3.960 0.003 0.000 0.685 167 G HA3 -0.237 3.725 3.960 0.003 0.000 0.685 167 G C 0.386 175.250 174.900 -0.059 0.000 1.298 167 G CA -0.237 44.411 45.100 -0.753 0.000 0.855 167 G HN 0.282 nan 8.290 nan 0.000 0.560 168 K N -0.627 119.722 120.400 -0.084 0.000 2.097 168 K HA 0.039 4.361 4.320 0.003 0.000 0.206 168 K C 0.816 177.497 176.600 0.134 0.000 1.049 168 K CA 2.347 58.670 56.287 0.059 0.000 0.933 168 K CB -0.142 32.335 32.500 -0.038 0.000 0.717 168 K HN 0.792 nan 8.250 nan 0.000 0.442 169 Y N -3.911 116.349 120.300 -0.066 0.000 2.677 169 Y HA 0.508 5.060 4.550 0.003 0.000 0.334 169 Y C -1.233 173.960 175.900 -1.178 0.000 1.196 169 Y CA -2.085 55.693 58.100 -0.536 0.000 1.059 169 Y CB 0.521 38.805 38.460 -0.293 0.000 1.315 169 Y HN -0.155 nan 8.280 nan 0.000 0.455 170 A N 1.839 123.672 122.820 -1.645 0.000 2.567 170 A HA 0.256 4.578 4.320 0.003 0.000 0.240 170 A C 0.519 177.829 177.584 -0.456 0.000 1.053 170 A CA 0.799 52.143 52.037 -1.155 0.000 0.755 170 A CB -1.234 17.346 19.000 -0.700 0.000 0.978 170 A HN 1.088 nan 8.150 nan 0.000 0.507 171 N N 0.318 118.751 118.700 -0.446 0.000 2.850 171 N HA -0.266 4.475 4.740 0.003 0.000 0.249 171 N C 1.157 176.508 175.510 -0.264 0.000 1.060 171 N CA 0.741 53.567 53.050 -0.373 0.000 0.825 171 N CB -1.431 36.882 38.487 -0.291 0.000 1.132 171 N HN 0.989 nan 8.380 nan 0.000 0.564 172 S N -0.347 115.101 115.700 -0.420 0.000 2.399 172 S HA -0.136 4.336 4.470 0.003 0.000 0.231 172 S C 0.654 175.085 174.600 -0.283 0.000 1.022 172 S CA 0.862 58.724 58.200 -0.564 0.000 0.983 172 S CB 0.150 62.706 63.200 -1.073 0.000 0.803 172 S HN 0.211 nan 8.310 nan 0.000 0.480 173 E N 1.580 121.620 120.200 -0.266 0.000 2.223 173 E HA 0.205 4.557 4.350 0.003 0.000 0.282 173 E C 0.946 177.458 176.600 -0.147 0.000 1.046 173 E CA -0.130 56.169 56.400 -0.168 0.000 0.857 173 E CB 1.541 31.143 29.700 -0.163 0.000 1.055 173 E HN 0.129 nan 8.360 nan 0.000 0.409 174 V N 3.845 123.727 119.914 -0.053 0.000 2.568 174 V HA -0.297 3.825 4.120 0.003 0.000 0.253 174 V C 1.353 177.408 176.094 -0.066 0.000 1.072 174 V CA 2.033 64.306 62.300 -0.045 0.000 1.084 174 V CB -0.023 31.810 31.823 0.016 0.000 0.676 174 V HN 0.534 nan 8.190 nan 0.000 0.469 175 E N -0.327 119.846 120.200 -0.046 0.000 2.153 175 E HA -0.132 4.219 4.350 0.003 0.000 0.194 175 E C 2.015 178.547 176.600 -0.114 0.000 0.988 175 E CA 1.518 57.904 56.400 -0.024 0.000 0.811 175 E CB -0.220 29.502 29.700 0.036 0.000 0.746 175 E HN 0.568 nan 8.360 nan 0.000 0.466 176 V N 0.340 120.079 119.914 -0.293 0.000 2.426 176 V HA -0.119 4.002 4.120 0.003 0.000 0.242 176 V C 2.091 177.785 176.094 -0.668 0.000 1.036 176 V CA 1.234 63.125 62.300 -0.681 0.000 1.044 176 V CB -0.293 30.921 31.823 -1.014 0.000 0.688 176 V HN 0.092 nan 8.190 nan 0.000 0.462 177 K N 1.097 121.225 120.400 -0.452 0.000 2.103 177 K HA -0.149 4.173 4.320 0.003 0.000 0.207 177 K C 2.245 178.719 176.600 -0.210 0.000 1.048 177 K CA 1.929 58.017 56.287 -0.331 0.000 0.930 177 K CB -0.698 31.683 32.500 -0.198 0.000 0.716 177 K HN 0.401 nan 8.250 nan 0.000 0.444 178 S N 0.228 115.845 115.700 -0.138 0.000 2.383 178 S HA -0.088 4.384 4.470 0.003 0.000 0.229 178 S C 1.861 176.456 174.600 -0.009 0.000 1.030 178 S CA 1.490 59.669 58.200 -0.034 0.000 1.002 178 S CB -0.299 62.901 63.200 0.001 0.000 0.829 178 S HN 0.298 nan 8.310 nan 0.000 0.467 179 I N 0.744 121.260 120.570 -0.091 0.000 2.286 179 I HA -0.098 4.074 4.170 0.003 0.000 0.245 179 I C 2.158 178.194 176.117 -0.135 0.000 1.104 179 I CA 0.648 61.871 61.300 -0.128 0.000 1.397 179 I CB -0.458 37.505 38.000 -0.062 0.000 1.072 179 I HN 0.123 nan 8.210 nan 0.000 0.417 180 V N 1.154 120.895 119.914 -0.287 0.000 2.255 180 V HA -0.323 3.799 4.120 0.003 0.000 0.247 180 V C 2.113 178.221 176.094 0.024 0.000 1.051 180 V CA 2.146 64.266 62.300 -0.299 0.000 1.018 180 V CB -0.710 30.780 31.823 -0.555 0.000 0.641 180 V HN 0.421 nan 8.190 nan 0.000 0.445 181 D N -0.690 119.714 120.400 0.007 0.000 2.117 181 D HA -0.182 4.460 4.640 0.003 0.000 0.197 181 D C 1.922 178.307 176.300 0.142 0.000 0.987 181 D CA 1.364 55.410 54.000 0.076 0.000 0.829 181 D CB -0.371 40.465 40.800 0.060 0.000 0.961 181 D HN 0.455 nan 8.370 nan 0.000 0.460 182 F N 1.661 121.630 119.950 0.032 0.000 2.075 182 F HA -0.222 4.307 4.527 0.004 0.000 0.297 182 F C 2.300 178.183 175.800 0.138 0.000 1.113 182 F CA 1.110 59.160 58.000 0.083 0.000 1.218 182 F CB -0.279 38.766 39.000 0.075 0.000 0.984 182 F HN -0.230 nan 8.300 nan 0.000 0.472 183 V N 0.535 120.559 119.914 0.184 0.000 2.343 183 V HA -0.304 3.818 4.120 0.003 0.000 0.247 183 V C 2.410 178.642 176.094 0.229 0.000 1.051 183 V CA 2.118 64.498 62.300 0.133 0.000 1.036 183 V CB -0.676 31.168 31.823 0.034 0.000 0.654 183 V HN 0.274 nan 8.190 nan 0.000 0.451 184 K N -0.278 120.253 120.400 0.219 0.000 2.026 184 K HA -0.182 4.139 4.320 0.003 0.000 0.208 184 K C 1.954 178.616 176.600 0.103 0.000 1.048 184 K CA 1.705 58.095 56.287 0.173 0.000 0.929 184 K CB -0.311 32.297 32.500 0.180 0.000 0.713 184 K HN 0.456 nan 8.250 nan 0.000 0.439 185 D N -0.242 120.191 120.400 0.055 0.000 2.144 185 D HA -0.183 4.459 4.640 0.003 0.000 0.199 185 D C 1.864 178.143 176.300 -0.035 0.000 0.984 185 D CA 1.041 55.037 54.000 -0.007 0.000 0.834 185 D CB -0.304 40.468 40.800 -0.046 0.000 0.955 185 D HN 0.288 nan 8.370 nan 0.000 0.465 186 H N 0.511 119.487 119.070 -0.156 0.000 2.293 186 H HA -0.111 4.446 4.556 0.002 0.000 0.300 186 H C 1.546 176.840 175.328 -0.056 0.000 1.082 186 H CA 2.225 58.169 56.048 -0.174 0.000 1.308 186 H CB -0.166 29.479 29.762 -0.195 0.000 1.375 186 H HN 0.261 nan 8.280 nan 0.000 0.495 187 G N 0.708 109.669 108.800 0.268 0.000 2.196 187 G HA2 -0.336 3.626 3.960 0.003 0.000 0.268 187 G HA3 -0.336 3.626 3.960 0.003 0.000 0.268 187 G C 0.642 175.673 174.900 0.217 0.000 0.975 187 G CA 0.890 46.101 45.100 0.185 0.000 0.648 187 G HN 0.568 nan 8.290 nan 0.000 0.538 188 N N -0.640 118.311 118.700 0.419 0.000 2.517 188 N HA 0.382 5.124 4.740 0.003 0.000 0.285 188 N C -0.457 175.145 175.510 0.153 0.000 1.528 188 N CA -0.578 52.623 53.050 0.251 0.000 0.892 188 N CB 0.049 38.626 38.487 0.150 0.000 1.356 188 N HN 0.154 nan 8.380 nan 0.000 0.495 189 F N 0.738 120.778 119.950 0.151 0.000 2.412 189 F HA 0.328 4.857 4.527 0.003 0.000 0.348 189 F C 1.635 177.543 175.800 0.179 0.000 1.102 189 F CA -0.189 57.884 58.000 0.122 0.000 1.196 189 F CB 1.370 40.445 39.000 0.124 0.000 1.144 189 F HN -0.132 nan 8.300 nan 0.000 0.541 190 K N 2.086 122.726 120.400 0.400 0.000 2.370 190 K HA 0.421 4.743 4.320 0.003 0.000 0.194 190 K C -0.054 176.840 176.600 0.490 0.000 1.070 190 K CA 0.264 56.773 56.287 0.371 0.000 0.998 190 K CB 0.688 33.380 32.500 0.319 0.000 0.911 190 K HN 0.502 nan 8.250 nan 0.000 0.533 191 A N 0.799 123.944 122.820 0.542 0.000 2.475 191 A HA 0.721 5.043 4.320 0.003 0.000 0.301 191 A C -1.809 176.166 177.584 0.651 0.000 1.059 191 A CA -0.577 51.814 52.037 0.590 0.000 0.710 191 A CB 1.234 20.545 19.000 0.519 0.000 1.288 191 A HN 0.100 nan 8.150 nan 0.000 0.408 192 F N 2.396 122.619 119.950 0.455 0.000 2.659 192 F HA 0.617 5.146 4.527 0.002 0.000 0.342 192 F C -1.516 174.581 175.800 0.494 0.000 1.168 192 F CA -0.612 57.666 58.000 0.464 0.000 1.003 192 F CB 1.176 40.337 39.000 0.268 0.000 1.267 192 F HN 0.455 nan 8.300 nan 0.000 0.463 193 L N 5.090 126.579 121.223 0.444 0.000 2.313 193 L HA 0.586 4.928 4.340 0.003 0.000 0.283 193 L C -0.350 176.739 176.870 0.365 0.000 1.013 193 L CA -0.690 54.448 54.840 0.497 0.000 0.816 193 L CB 1.881 44.226 42.059 0.477 0.000 1.236 193 L HN 0.439 nan 8.230 nan 0.000 0.419 194 S N 4.283 120.277 115.700 0.489 0.000 2.449 194 S HA 0.607 5.079 4.470 0.003 0.000 0.310 194 S C -0.288 174.605 174.600 0.488 0.000 1.096 194 S CA -0.554 57.908 58.200 0.437 0.000 1.095 194 S CB 1.436 64.955 63.200 0.531 0.000 1.007 194 S HN 0.282 nan 8.310 nan 0.000 0.474 195 I N 4.424 125.164 120.570 0.283 0.000 2.339 195 I HA 0.419 4.591 4.170 0.003 0.000 0.290 195 I C 0.469 176.650 176.117 0.107 0.000 0.994 195 I CA -0.262 61.198 61.300 0.267 0.000 1.191 195 I CB 0.392 38.452 38.000 0.100 0.000 1.343 195 I HN 0.633 nan 8.210 nan 0.000 0.458 196 H N 3.082 122.327 119.070 0.292 0.000 2.869 196 H HA 0.586 5.144 4.556 0.003 0.000 0.342 196 H C -0.305 175.207 175.328 0.307 0.000 1.250 196 H CA -0.654 55.573 56.048 0.299 0.000 1.217 196 H CB 2.525 32.471 29.762 0.307 0.000 1.917 196 H HN 0.566 nan 8.280 nan 0.000 0.586 197 S N 0.046 116.032 115.700 0.477 0.000 2.526 197 S HA 0.414 4.886 4.470 0.003 0.000 0.293 197 S C -0.989 173.823 174.600 0.355 0.000 1.092 197 S CA -0.596 57.853 58.200 0.415 0.000 0.980 197 S CB 1.500 64.967 63.200 0.446 0.000 1.048 197 S HN 0.811 nan 8.310 nan 0.000 0.483 198 Y N 2.044 122.405 120.300 0.103 0.000 2.557 198 Y HA -0.126 4.426 4.550 0.003 0.000 0.028 198 Y C 0.281 176.134 175.900 -0.078 0.000 1.751 198 Y CA 0.746 58.825 58.100 -0.035 0.000 1.382 198 Y CB -1.258 37.113 38.460 -0.149 0.000 2.030 198 Y HN 2.433 nan 8.280 nan 0.000 0.262 199 S N 0.311 116.013 115.700 0.003 0.000 1.977 199 S HA -0.181 4.291 4.470 0.003 0.000 0.234 199 S C -0.053 174.425 174.600 -0.204 0.000 0.848 199 S CA 0.336 58.455 58.200 -0.135 0.000 1.004 199 S CB -1.277 61.771 63.200 -0.253 0.000 1.054 199 S HN 1.803 nan 8.310 nan 0.000 0.540 200 Q N 1.393 121.007 119.800 -0.309 0.000 2.453 200 Q HA -0.102 4.240 4.340 0.003 0.000 0.350 200 Q C -0.889 174.604 176.000 -0.845 0.000 1.447 200 Q CA 1.297 56.542 55.803 -0.930 0.000 0.968 200 Q CB -1.628 26.640 28.738 -0.784 0.000 1.175 200 Q HN 0.790 nan 8.270 nan 0.000 0.354 201 L N 0.759 121.758 121.223 -0.374 0.000 2.371 201 L HA 0.770 5.112 4.340 0.003 0.000 0.262 201 L C -0.820 176.178 176.870 0.213 0.000 1.006 201 L CA -1.278 53.553 54.840 -0.016 0.000 0.818 201 L CB 1.554 43.573 42.059 -0.067 0.000 1.354 201 L HN 0.176 nan 8.230 nan 0.000 0.415 202 L N 3.174 124.492 121.223 0.158 0.000 2.372 202 L HA 0.622 4.964 4.340 0.003 0.000 0.273 202 L C -1.307 175.584 176.870 0.035 0.000 0.989 202 L CA -0.016 54.787 54.840 -0.062 0.000 0.841 202 L CB 1.285 43.219 42.059 -0.208 0.000 1.225 202 L HN 0.400 nan 8.230 nan 0.000 0.414 203 L N 4.948 126.188 121.223 0.028 0.000 2.333 203 L HA 0.648 4.990 4.340 0.003 0.000 0.269 203 L C -0.935 175.983 176.870 0.081 0.000 1.010 203 L CA -0.987 53.828 54.840 -0.042 0.000 0.818 203 L CB 1.711 43.709 42.059 -0.101 0.000 1.306 203 L HN 0.588 nan 8.230 nan 0.000 0.430 204 Y N -0.373 119.929 120.300 0.003 0.000 2.587 204 Y HA 0.725 5.278 4.550 0.006 0.000 0.337 204 Y C -2.659 173.077 175.900 -0.274 0.000 1.065 204 Y CA -3.850 54.113 58.100 -0.229 0.000 1.126 204 Y CB -0.226 38.028 38.460 -0.344 0.000 1.279 204 Y HN 0.313 nan 8.280 nan 0.000 0.489 205 P HA -0.189 nan 4.420 nan 0.000 0.267 205 P C -1.626 175.512 177.300 -0.272 0.000 1.145 205 P CA 1.452 64.315 63.100 -0.395 0.000 0.753 205 P CB -0.204 30.881 31.700 -1.026 0.000 0.748 206 Y N -0.170 120.066 120.300 -0.107 0.000 2.776 206 Y HA -0.070 4.482 4.550 0.003 0.000 0.034 206 Y C 1.201 177.036 175.900 -0.108 0.000 2.031 206 Y CA 0.681 58.698 58.100 -0.138 0.000 1.220 206 Y CB -2.025 36.285 38.460 -0.250 0.000 1.892 206 Y HN 0.627 nan 8.280 nan 0.000 0.287 207 G N 1.155 110.045 108.800 0.149 0.000 2.759 207 G HA2 0.039 4.001 3.960 0.003 0.000 0.208 207 G HA3 0.039 4.001 3.960 0.003 0.000 0.208 207 G C 0.891 175.864 174.900 0.122 0.000 1.076 207 G CA 0.488 45.658 45.100 0.118 0.000 0.789 207 G HN 0.683 nan 8.290 nan 0.000 0.546 208 Y N 0.706 121.035 120.300 0.050 0.000 2.519 208 Y HA 0.434 4.985 4.550 0.003 0.000 0.287 208 Y C 0.630 176.501 175.900 -0.050 0.000 1.128 208 Y CA 0.549 58.646 58.100 -0.006 0.000 1.282 208 Y CB -0.022 38.426 38.460 -0.021 0.000 1.027 208 Y HN 0.010 nan 8.280 nan 0.000 0.551 209 T N -0.110 114.066 114.554 -0.630 0.000 2.916 209 T HA 0.283 4.635 4.350 0.003 0.000 0.305 209 T C 0.684 175.228 174.700 -0.260 0.000 1.119 209 T CA -0.059 61.736 62.100 -0.507 0.000 1.008 209 T CB 1.473 69.818 68.868 -0.872 0.000 1.129 209 T HN 0.279 nan 8.240 nan 0.000 0.480 210 T N 0.830 115.301 114.554 -0.137 0.000 3.148 210 T HA 0.122 4.474 4.350 0.003 0.000 0.253 210 T C 0.858 175.540 174.700 -0.031 0.000 1.134 210 T CA 0.123 62.187 62.100 -0.059 0.000 1.051 210 T CB -0.175 68.671 68.868 -0.036 0.000 0.959 210 T HN 0.668 nan 8.240 nan 0.000 0.525 211 Q N 1.860 121.625 119.800 -0.057 0.000 2.300 211 Q HA 0.136 4.478 4.340 0.003 0.000 0.280 211 Q C -0.834 175.238 176.000 0.120 0.000 1.033 211 Q CA -0.020 55.791 55.803 0.014 0.000 0.903 211 Q CB 0.364 29.089 28.738 -0.022 0.000 1.195 211 Q HN 0.279 nan 8.270 nan 0.000 0.386 212 S N 4.662 120.409 115.700 0.078 0.000 2.523 212 S HA 0.266 4.738 4.470 0.003 0.000 0.275 212 S C 0.327 174.949 174.600 0.037 0.000 1.281 212 S CA -0.696 57.534 58.200 0.051 0.000 1.050 212 S CB 0.211 63.425 63.200 0.022 0.000 0.937 212 S HN 0.605 nan 8.310 nan 0.000 0.492 213 I N 1.289 121.797 120.570 -0.102 0.000 2.836 213 I HA 0.267 4.439 4.170 0.003 0.000 0.285 213 I C -1.991 174.089 176.117 -0.062 0.000 1.174 213 I CA -1.806 59.389 61.300 -0.174 0.000 1.405 213 I CB 0.026 37.620 38.000 -0.676 0.000 1.385 213 I HN 0.348 nan 8.210 nan 0.000 0.594 214 P HA -0.113 nan 4.420 nan 0.000 0.219 214 P C 0.262 177.552 177.300 -0.017 0.000 1.146 214 P CA 1.325 64.440 63.100 0.025 0.000 0.808 214 P CB 0.050 31.780 31.700 0.049 0.000 0.779 215 D N -1.202 119.178 120.400 -0.033 0.000 2.491 215 D HA 0.016 4.658 4.640 0.003 0.000 0.228 215 D C 1.450 177.614 176.300 -0.226 0.000 1.183 215 D CA -0.033 53.906 54.000 -0.102 0.000 0.827 215 D CB 0.135 40.890 40.800 -0.074 0.000 0.989 215 D HN 0.246 nan 8.370 nan 0.000 0.494 216 K N 0.844 121.105 120.400 -0.231 0.000 2.063 216 K HA -0.143 4.179 4.320 0.003 0.000 0.208 216 K C 1.539 177.965 176.600 -0.291 0.000 1.048 216 K CA 1.273 57.368 56.287 -0.321 0.000 0.928 216 K CB 0.173 32.574 32.500 -0.165 0.000 0.713 216 K HN -0.089 nan 8.250 nan 0.000 0.442 217 T N 0.922 115.386 114.554 -0.151 0.000 2.720 217 T HA -0.180 4.172 4.350 0.003 0.000 0.268 217 T C 1.693 176.332 174.700 -0.102 0.000 1.037 217 T CA 1.689 63.732 62.100 -0.095 0.000 1.144 217 T CB -0.175 68.666 68.868 -0.046 0.000 0.864 217 T HN 0.440 nan 8.240 nan 0.000 0.444 218 E N 0.567 120.705 120.200 -0.102 0.000 2.047 218 E HA -0.056 4.295 4.350 0.003 0.000 0.191 218 E C 2.229 178.783 176.600 -0.078 0.000 0.987 218 E CA 0.694 57.059 56.400 -0.059 0.000 0.799 218 E CB -0.128 29.566 29.700 -0.009 0.000 0.752 218 E HN 0.399 nan 8.360 nan 0.000 0.449 219 L N 1.339 122.452 121.223 -0.183 0.000 2.083 219 L HA -0.187 4.155 4.340 0.003 0.000 0.209 219 L C 2.661 179.432 176.870 -0.166 0.000 1.083 219 L CA 1.081 55.831 54.840 -0.150 0.000 0.752 219 L CB -0.841 40.885 42.059 -0.555 0.000 0.899 219 L HN 0.348 nan 8.230 nan 0.000 0.433 220 N N 0.272 118.736 118.700 -0.393 0.000 2.120 220 N HA -0.261 4.480 4.740 0.003 0.000 0.188 220 N C 1.965 177.508 175.510 0.055 0.000 1.024 220 N CA 1.465 54.486 53.050 -0.048 0.000 0.852 220 N CB 0.164 38.664 38.487 0.022 0.000 1.003 220 N HN 0.269 nan 8.380 nan 0.000 0.424 221 Q N 0.894 120.673 119.800 -0.034 0.000 2.083 221 Q HA -0.001 4.341 4.340 0.003 0.000 0.198 221 Q C 2.037 177.932 176.000 -0.174 0.000 0.969 221 Q CA 1.171 56.932 55.803 -0.069 0.000 0.838 221 Q CB -0.343 28.365 28.738 -0.050 0.000 0.900 221 Q HN 0.180 nan 8.270 nan 0.000 0.436 222 V N 0.902 120.694 119.914 -0.204 0.000 2.343 222 V HA -0.279 3.843 4.120 0.003 0.000 0.247 222 V C 2.305 178.202 176.094 -0.329 0.000 1.051 222 V CA 1.802 63.884 62.300 -0.363 0.000 1.036 222 V CB -1.328 30.355 31.823 -0.232 0.000 0.654 222 V HN 0.513 nan 8.190 nan 0.000 0.451 223 A N -0.127 122.562 122.820 -0.218 0.000 1.877 223 A HA -0.287 4.035 4.320 0.003 0.000 0.216 223 A C 2.348 179.556 177.584 -0.627 0.000 1.186 223 A CA 2.269 54.114 52.037 -0.320 0.000 0.620 223 A CB -0.538 18.519 19.000 0.095 0.000 0.822 223 A HN 0.538 nan 8.150 nan 0.000 0.443 224 K N -0.198 119.716 120.400 -0.811 0.000 2.063 224 K HA -0.148 4.174 4.320 0.003 0.000 0.208 224 K C 2.184 178.545 176.600 -0.399 0.000 1.048 224 K CA 1.788 57.553 56.287 -0.871 0.000 0.928 224 K CB -0.221 32.022 32.500 -0.429 0.000 0.713 224 K HN 0.424 nan 8.250 nan 0.000 0.442 225 S N 0.407 115.944 115.700 -0.271 0.000 2.368 225 S HA -0.108 4.364 4.470 0.003 0.000 0.224 225 S C 2.002 176.502 174.600 -0.168 0.000 1.029 225 S CA 1.082 59.190 58.200 -0.155 0.000 0.988 225 S CB -0.227 62.936 63.200 -0.061 0.000 0.838 225 S HN 0.536 nan 8.310 nan 0.000 0.462 226 A N 1.573 124.257 122.820 -0.228 0.000 1.902 226 A HA -0.074 4.248 4.320 0.003 0.000 0.217 226 A C 2.439 179.912 177.584 -0.185 0.000 1.181 226 A CA 1.782 53.699 52.037 -0.200 0.000 0.623 226 A CB -1.059 17.788 19.000 -0.255 0.000 0.818 226 A HN 0.530 nan 8.150 nan 0.000 0.443 227 V N -2.048 117.731 119.914 -0.225 0.000 2.515 227 V HA -0.203 3.919 4.120 0.003 0.000 0.250 227 V C 1.867 177.903 176.094 -0.096 0.000 1.058 227 V CA 2.165 64.371 62.300 -0.157 0.000 1.064 227 V CB -1.048 30.736 31.823 -0.064 0.000 0.675 227 V HN 0.599 nan 8.190 nan 0.000 0.461 228 E N 1.413 121.551 120.200 -0.103 0.000 2.072 228 E HA -0.073 4.279 4.350 0.003 0.000 0.191 228 E C 2.424 178.982 176.600 -0.070 0.000 0.985 228 E CA 1.302 57.666 56.400 -0.061 0.000 0.801 228 E CB -0.357 29.308 29.700 -0.058 0.000 0.750 228 E HN 0.709 nan 8.360 nan 0.000 0.452 229 A N 1.698 124.459 122.820 -0.098 0.000 1.877 229 A HA -0.154 4.168 4.320 0.003 0.000 0.216 229 A C 2.209 179.727 177.584 -0.110 0.000 1.186 229 A CA 0.944 52.915 52.037 -0.109 0.000 0.620 229 A CB -0.710 18.207 19.000 -0.138 0.000 0.822 229 A HN 0.259 nan 8.150 nan 0.000 0.443 230 L N -0.340 120.811 121.223 -0.119 0.000 2.012 230 L HA -0.222 4.120 4.340 0.003 0.000 0.210 230 L C 2.564 179.398 176.870 -0.060 0.000 1.073 230 L CA 2.440 57.210 54.840 -0.116 0.000 0.748 230 L CB -0.293 41.634 42.059 -0.220 0.000 0.891 230 L HN 0.500 nan 8.230 nan 0.000 0.431 231 K N -0.306 120.074 120.400 -0.033 0.000 2.147 231 K HA -0.191 4.131 4.320 0.003 0.000 0.205 231 K C 2.126 178.724 176.600 -0.004 0.000 1.049 231 K CA 1.506 57.809 56.287 0.026 0.000 0.936 231 K CB -0.159 32.371 32.500 0.050 0.000 0.722 231 K HN 0.559 nan 8.250 nan 0.000 0.446 232 S N 0.549 116.223 115.700 -0.044 0.000 2.465 232 S HA -0.162 4.310 4.470 0.003 0.000 0.241 232 S C 1.784 176.315 174.600 -0.116 0.000 1.000 232 S CA 0.928 59.090 58.200 -0.064 0.000 0.964 232 S CB -0.201 62.957 63.200 -0.071 0.000 0.763 232 S HN 0.324 nan 8.310 nan 0.000 0.512 233 L N -0.445 120.669 121.223 -0.183 0.000 2.130 233 L HA 0.344 4.686 4.340 0.003 0.000 0.200 233 L C 1.288 177.839 176.870 -0.532 0.000 1.075 233 L CA 1.526 56.111 54.840 -0.424 0.000 0.768 233 L CB -0.347 41.370 42.059 -0.570 0.000 0.933 233 L HN 0.335 nan 8.230 nan 0.000 0.451 234 Y N -1.144 119.169 120.300 0.022 0.000 2.527 234 Y HA 0.508 5.060 4.550 0.003 0.000 0.247 234 Y C 1.502 177.426 175.900 0.039 0.000 1.138 234 Y CA -0.193 57.924 58.100 0.029 0.000 1.228 234 Y CB 0.342 38.819 38.460 0.029 0.000 1.252 234 Y HN 0.162 nan 8.280 nan 0.000 0.531 235 G N 0.394 109.280 108.800 0.143 0.000 2.141 235 G HA2 -0.274 3.688 3.960 0.003 0.000 0.242 235 G HA3 -0.274 3.688 3.960 0.003 0.000 0.242 235 G C 0.152 175.136 174.900 0.140 0.000 0.982 235 G CA 0.254 45.423 45.100 0.116 0.000 0.662 235 G HN 0.212 nan 8.290 nan 0.000 0.527 236 T N 2.060 116.725 114.554 0.185 0.000 2.784 236 T HA 0.435 4.787 4.350 0.003 0.000 0.291 236 T C 0.688 175.544 174.700 0.261 0.000 0.942 236 T CA 0.824 63.060 62.100 0.227 0.000 1.161 236 T CB 1.028 70.075 68.868 0.298 0.000 0.885 236 T HN 0.330 nan 8.240 nan 0.000 0.534 237 S N 3.165 118.997 115.700 0.221 0.000 2.475 237 S HA 0.435 4.907 4.470 0.003 0.000 0.281 237 S C -0.732 174.038 174.600 0.285 0.000 1.198 237 S CA -0.597 57.736 58.200 0.220 0.000 1.063 237 S CB 0.231 63.508 63.200 0.127 0.000 0.972 237 S HN 0.527 nan 8.310 nan 0.000 0.486 238 Y N 1.657 122.014 120.300 0.095 0.000 2.468 238 Y HA 0.463 5.015 4.550 0.003 0.000 0.342 238 Y C 0.430 176.406 175.900 0.126 0.000 1.021 238 Y CA -0.913 57.249 58.100 0.104 0.000 1.079 238 Y CB 1.409 39.935 38.460 0.110 0.000 1.226 238 Y HN 0.471 nan 8.280 nan 0.000 0.460 239 K N 2.513 123.027 120.400 0.189 0.000 2.156 239 K HA 0.521 4.843 4.320 0.003 0.000 0.250 239 K C -1.591 175.124 176.600 0.191 0.000 0.955 239 K CA -0.841 55.520 56.287 0.124 0.000 0.855 239 K CB 1.921 34.407 32.500 -0.023 0.000 1.101 239 K HN 0.584 nan 8.250 nan 0.000 0.434 240 Y N -1.955 118.353 120.300 0.013 0.000 2.638 240 Y HA 0.835 5.386 4.550 0.003 0.000 0.339 240 Y C -0.065 175.790 175.900 -0.074 0.000 1.084 240 Y CA -1.009 57.084 58.100 -0.011 0.000 1.068 240 Y CB 1.693 40.187 38.460 0.057 0.000 1.294 240 Y HN 0.745 nan 8.280 nan 0.000 0.480 241 G N 0.169 108.879 108.800 -0.150 0.000 2.362 241 G HA2 0.405 4.367 3.960 0.003 0.000 0.288 241 G HA3 0.405 4.367 3.960 0.003 0.000 0.288 241 G C -1.299 172.924 174.900 -1.129 0.000 1.305 241 G CA -0.587 44.205 45.100 -0.514 0.000 0.910 241 G HN 1.336 nan 8.290 nan 0.000 0.518 242 S N -0.753 114.358 115.700 -0.982 0.000 2.603 242 S HA 0.506 4.978 4.470 0.003 0.000 0.268 242 S C 1.699 176.083 174.600 -0.361 0.000 1.317 242 S CA 0.042 57.814 58.200 -0.714 0.000 1.012 242 S CB 1.008 64.043 63.200 -0.275 0.000 0.926 242 S HN 0.719 nan 8.310 nan 0.000 0.539 243 I N 1.383 121.815 120.570 -0.230 0.000 2.118 243 I HA -0.196 3.976 4.170 0.003 0.000 0.241 243 I C 2.423 178.485 176.117 -0.092 0.000 1.070 243 I CA 1.715 62.935 61.300 -0.133 0.000 1.327 243 I CB -0.390 37.586 38.000 -0.039 0.000 1.034 243 I HN 0.737 nan 8.210 nan 0.000 0.405 244 I N 0.694 121.239 120.570 -0.041 0.000 2.286 244 I HA -0.314 3.858 4.170 0.003 0.000 0.248 244 I C 2.582 178.680 176.117 -0.032 0.000 1.115 244 I CA 2.059 63.358 61.300 -0.002 0.000 1.392 244 I CB -0.060 37.942 38.000 0.002 0.000 1.065 244 I HN 0.415 nan 8.210 nan 0.000 0.418 245 T N -3.981 110.527 114.554 -0.076 0.000 3.067 245 T HA 0.019 4.371 4.350 0.003 0.000 0.257 245 T C 1.478 176.113 174.700 -0.109 0.000 1.105 245 T CA 1.131 63.183 62.100 -0.080 0.000 1.104 245 T CB -0.224 68.594 68.868 -0.084 0.000 0.925 245 T HN 0.251 nan 8.240 nan 0.000 0.498 246 T N 1.063 115.529 114.554 -0.147 0.000 3.021 246 T HA 0.419 4.771 4.350 0.003 0.000 0.245 246 T C 1.642 176.235 174.700 -0.178 0.000 1.028 246 T CA 0.368 62.368 62.100 -0.167 0.000 1.139 246 T CB 0.053 68.800 68.868 -0.201 0.000 0.884 246 T HN 0.329 nan 8.240 nan 0.000 0.457 247 I N -0.789 119.648 120.570 -0.222 0.000 3.523 247 I HA 0.287 4.459 4.170 0.003 0.000 0.244 247 I C -0.246 175.719 176.117 -0.254 0.000 1.110 247 I CA -0.146 60.927 61.300 -0.379 0.000 1.517 247 I CB 0.715 38.302 38.000 -0.689 0.000 1.505 247 I HN 0.229 nan 8.210 nan 0.000 0.460 248 Y N -0.514 119.758 120.300 -0.047 0.000 2.889 248 Y HA 0.281 4.833 4.550 0.003 0.000 0.379 248 Y C -0.773 175.115 175.900 -0.020 0.000 1.179 248 Y CA -2.255 55.825 58.100 -0.033 0.000 1.178 248 Y CB -0.102 38.342 38.460 -0.027 0.000 1.460 248 Y HN 0.074 nan 8.280 nan 0.000 0.472 249 Q N 1.739 121.683 119.800 0.239 0.000 2.289 249 Q HA 0.612 4.954 4.340 0.003 0.000 0.273 249 Q C -0.969 175.101 176.000 0.116 0.000 1.029 249 Q CA 0.462 56.343 55.803 0.130 0.000 0.896 249 Q CB 0.442 29.206 28.738 0.043 0.000 1.182 249 Q HN 0.998 nan 8.270 nan 0.000 0.385 250 A N 3.461 126.385 122.820 0.174 0.000 2.408 250 A HA 0.548 4.870 4.320 0.003 0.000 0.295 250 A C -0.840 176.851 177.584 0.178 0.000 1.040 250 A CA -0.590 51.541 52.037 0.157 0.000 0.707 250 A CB 1.580 20.763 19.000 0.304 0.000 1.235 250 A HN 0.805 nan 8.150 nan 0.000 0.418 251 S N 0.977 116.754 115.700 0.128 0.000 2.690 251 S HA 0.735 5.207 4.470 0.003 0.000 0.291 251 S C 0.930 175.604 174.600 0.123 0.000 1.138 251 S CA 0.097 58.373 58.200 0.127 0.000 1.013 251 S CB 1.365 64.578 63.200 0.021 0.000 1.053 251 S HN 2.610 nan 8.310 nan 0.000 0.539 252 G N 0.029 108.904 108.800 0.125 0.000 2.179 252 G HA2 -0.065 3.896 3.960 0.003 0.000 0.257 252 G HA3 -0.065 3.896 3.960 0.003 0.000 0.257 252 G C 0.461 175.572 174.900 0.352 0.000 1.010 252 G CA -0.085 45.170 45.100 0.258 0.000 0.736 252 G HN 1.331 nan 8.290 nan 0.000 0.513 253 G N -0.344 108.599 108.800 0.238 0.000 2.476 253 G HA2 0.598 4.560 3.960 0.003 0.000 0.269 253 G HA3 0.598 4.560 3.960 0.003 0.000 0.269 253 G C 1.240 176.034 174.900 -0.176 0.000 1.195 253 G CA 0.806 45.970 45.100 0.107 0.000 0.843 253 G HN 1.251 nan 8.290 nan 0.000 0.545 254 S N 1.478 116.792 115.700 -0.644 0.000 2.359 254 S HA -0.229 4.243 4.470 0.003 0.000 0.224 254 S C 2.309 176.593 174.600 -0.526 0.000 1.035 254 S CA 1.583 59.037 58.200 -1.243 0.000 1.018 254 S CB -0.596 62.006 63.200 -0.997 0.000 0.876 254 S HN 0.861 nan 8.310 nan 0.000 0.448 255 I N -0.387 120.085 120.570 -0.163 0.000 2.830 255 I HA 0.013 4.185 4.170 0.003 0.000 0.263 255 I C 1.261 177.375 176.117 -0.005 0.000 1.230 255 I CA 1.350 62.608 61.300 -0.071 0.000 1.480 255 I CB -0.469 37.580 38.000 0.082 0.000 1.095 255 I HN -0.012 nan 8.210 nan 0.000 0.455 256 D N 0.944 121.412 120.400 0.113 0.000 2.149 256 D HA -0.158 4.484 4.640 0.003 0.000 0.201 256 D C 1.619 178.091 176.300 0.288 0.000 0.972 256 D CA 1.236 55.441 54.000 0.343 0.000 0.835 256 D CB -0.295 40.806 40.800 0.502 0.000 0.966 256 D HN 0.665 nan 8.370 nan 0.000 0.476 257 W N 2.010 123.309 121.300 -0.002 0.000 2.379 257 W HA -0.191 4.473 4.660 0.006 0.000 0.307 257 W C 2.532 178.967 176.519 -0.138 0.000 1.200 257 W CA 2.544 59.879 57.345 -0.017 0.000 1.297 257 W CB -0.430 29.068 29.460 0.064 0.000 1.140 257 W HN -0.010 nan 8.180 nan 0.000 0.507 258 S N -0.818 114.574 115.700 -0.513 0.000 2.368 258 S HA -0.327 4.145 4.470 0.003 0.000 0.225 258 S C 1.905 176.194 174.600 -0.519 0.000 1.030 258 S CA 1.351 59.009 58.200 -0.904 0.000 0.999 258 S CB -1.552 60.915 63.200 -1.221 0.000 0.844 258 S HN 0.469 nan 8.310 nan 0.000 0.459 259 Y N 3.242 123.322 120.300 -0.366 0.000 2.181 259 Y HA -0.009 4.543 4.550 0.003 0.000 0.288 259 Y C 1.932 177.694 175.900 -0.230 0.000 1.146 259 Y CA 1.698 59.639 58.100 -0.264 0.000 1.164 259 Y CB -0.662 37.649 38.460 -0.247 0.000 0.982 259 Y HN 0.224 nan 8.280 nan 0.000 0.515 260 N N -0.073 118.526 118.700 -0.168 0.000 2.520 260 N HA -0.115 4.626 4.740 0.003 0.000 0.185 260 N C 1.234 176.534 175.510 -0.350 0.000 1.068 260 N CA 0.759 53.700 53.050 -0.181 0.000 0.911 260 N CB -0.166 38.324 38.487 0.005 0.000 0.961 260 N HN 0.473 nan 8.380 nan 0.000 0.446 261 Q N -0.804 118.675 119.800 -0.536 0.000 2.425 261 Q HA 0.187 4.529 4.340 0.003 0.000 0.204 261 Q C 0.852 176.644 176.000 -0.347 0.000 0.933 261 Q CA 0.327 55.826 55.803 -0.508 0.000 0.939 261 Q CB 0.433 28.695 28.738 -0.793 0.000 1.044 261 Q HN 0.416 nan 8.270 nan 0.000 0.513 262 G N 1.037 109.604 108.800 -0.389 0.000 2.163 262 G HA2 -0.208 3.754 3.960 0.003 0.000 0.213 262 G HA3 -0.208 3.754 3.960 0.003 0.000 0.213 262 G C 0.147 174.886 174.900 -0.267 0.000 0.991 262 G CA -0.280 44.621 45.100 -0.331 0.000 0.653 262 G HN 0.305 nan 8.290 nan 0.000 0.518 263 I N 1.562 121.980 120.570 -0.254 0.000 2.269 263 I HA 0.190 4.362 4.170 0.003 0.000 0.293 263 I C 1.632 177.703 176.117 -0.075 0.000 1.106 263 I CA -0.253 61.002 61.300 -0.074 0.000 1.248 263 I CB 1.091 39.102 38.000 0.019 0.000 1.444 263 I HN 0.148 nan 8.210 nan 0.000 0.497 264 K N 4.979 125.294 120.400 -0.142 0.000 2.020 264 K HA -0.180 4.142 4.320 0.003 0.000 0.212 264 K C 0.197 176.658 176.600 -0.232 0.000 1.050 264 K CA 1.733 57.873 56.287 -0.245 0.000 0.929 264 K CB 0.013 32.191 32.500 -0.537 0.000 0.714 264 K HN 0.440 nan 8.250 nan 0.000 0.443 265 Y N 1.367 121.774 120.300 0.178 0.000 2.623 265 Y HA 0.158 4.709 4.550 0.001 0.000 0.341 265 Y C -0.438 175.616 175.900 0.257 0.000 1.292 265 Y CA -0.329 57.916 58.100 0.242 0.000 1.840 265 Y CB 0.242 38.938 38.460 0.394 0.000 1.865 265 Y HN -0.130 nan 8.280 nan 0.000 0.440 266 S N 2.930 118.646 115.700 0.027 0.000 2.438 266 S HA 0.658 5.130 4.470 0.003 0.000 0.316 266 S C -0.806 173.680 174.600 -0.190 0.000 1.084 266 S CA -0.509 57.759 58.200 0.114 0.000 1.107 266 S CB 0.269 63.511 63.200 0.069 0.000 0.981 266 S HN 0.304 nan 8.310 nan 0.000 0.466 267 F N 0.610 120.760 119.950 0.335 0.000 2.599 267 F HA 0.511 5.039 4.527 0.002 0.000 0.311 267 F C 0.345 176.331 175.800 0.311 0.000 1.076 267 F CA -0.714 57.437 58.000 0.252 0.000 0.937 267 F CB 2.243 41.364 39.000 0.202 0.000 1.282 267 F HN 0.221 nan 8.300 nan 0.000 0.460 268 T N 2.201 116.998 114.554 0.405 0.000 2.824 268 T HA 0.556 4.908 4.350 0.003 0.000 0.282 268 T C -1.238 173.660 174.700 0.329 0.000 0.993 268 T CA -0.473 61.869 62.100 0.403 0.000 0.967 268 T CB 0.706 69.724 68.868 0.249 0.000 0.960 268 T HN 0.181 nan 8.240 nan 0.000 0.441 269 F N 2.137 122.299 119.950 0.353 0.000 2.436 269 F HA 0.430 4.958 4.527 0.003 0.000 0.340 269 F C 0.836 176.842 175.800 0.343 0.000 1.113 269 F CA -0.854 57.354 58.000 0.347 0.000 1.022 269 F CB 1.395 40.593 39.000 0.331 0.000 1.128 269 F HN 0.309 nan 8.300 nan 0.000 0.466 270 E N 5.024 125.497 120.200 0.455 0.000 2.141 270 E HA 0.318 4.670 4.350 0.003 0.000 0.259 270 E C -0.204 176.580 176.600 0.306 0.000 0.883 270 E CA -0.283 56.303 56.400 0.309 0.000 0.744 270 E CB 1.476 31.236 29.700 0.100 0.000 1.150 270 E HN 0.545 nan 8.360 nan 0.000 0.420 271 L N 1.357 122.800 121.223 0.367 0.000 2.464 271 L HA 0.272 4.614 4.340 0.003 0.000 0.224 271 L C 1.408 178.418 176.870 0.234 0.000 1.219 271 L CA -0.533 54.529 54.840 0.369 0.000 0.831 271 L CB 0.120 42.371 42.059 0.321 0.000 1.284 271 L HN 0.289 nan 8.230 nan 0.000 0.522 272 R N 1.264 121.913 120.500 0.249 0.000 2.545 272 R HA -0.144 4.197 4.340 0.003 0.000 0.269 272 R C -0.252 176.129 176.300 0.137 0.000 0.970 272 R CA 1.092 57.297 56.100 0.175 0.000 1.096 272 R CB -0.232 30.171 30.300 0.170 0.000 0.889 272 R HN 0.726 nan 8.270 nan 0.000 0.422 273 D N -0.520 119.933 120.400 0.090 0.000 10.607 273 D HA -0.128 4.514 4.640 0.003 0.000 0.316 273 D C -0.066 176.274 176.300 0.066 0.000 3.080 273 D CA 1.183 55.208 54.000 0.042 0.000 2.757 273 D CB 0.045 40.844 40.800 -0.002 0.000 1.188 273 D HN 0.712 nan 8.370 nan 0.000 0.920 274 T N 1.372 115.939 114.554 0.022 0.000 3.092 274 T HA 0.555 4.907 4.350 0.003 0.000 0.258 274 T C 1.293 176.038 174.700 0.074 0.000 1.031 274 T CA 1.137 63.288 62.100 0.084 0.000 0.925 274 T CB 0.722 69.596 68.868 0.009 0.000 1.036 274 T HN 1.152 nan 8.240 nan 0.000 0.544 275 G N 1.352 110.057 108.800 -0.157 0.000 2.977 275 G HA2 -0.139 3.823 3.960 0.003 0.000 0.211 275 G HA3 -0.139 3.823 3.960 0.003 0.000 0.211 275 G C 0.938 175.641 174.900 -0.329 0.000 0.994 275 G CA 0.149 45.084 45.100 -0.274 0.000 0.795 275 G HN 0.363 nan 8.290 nan 0.000 0.518 276 R N -0.468 119.839 120.500 -0.322 0.000 2.083 276 R HA -0.034 4.308 4.340 0.003 0.000 0.237 276 R C 1.792 177.745 176.300 -0.580 0.000 1.137 276 R CA 2.149 57.969 56.100 -0.466 0.000 0.951 276 R CB -0.194 29.745 30.300 -0.601 0.000 0.851 276 R HN 0.467 nan 8.270 nan 0.000 0.434 277 Y N -1.210 118.947 120.300 -0.239 0.000 2.498 277 Y HA 0.286 4.838 4.550 0.003 0.000 0.259 277 Y C 1.552 177.223 175.900 -0.381 0.000 1.086 277 Y CA 0.401 58.363 58.100 -0.230 0.000 1.287 277 Y CB 0.203 38.575 38.460 -0.147 0.000 1.146 277 Y HN 0.415 nan 8.280 nan 0.000 0.523 278 G N 1.080 109.532 108.800 -0.581 0.000 2.591 278 G HA2 -0.392 3.570 3.960 0.003 0.000 0.298 278 G HA3 -0.392 3.570 3.960 0.003 0.000 0.298 278 G C 0.780 175.270 174.900 -0.684 0.000 1.195 278 G CA 0.779 45.100 45.100 -1.298 0.000 0.989 278 G HN 0.197 nan 8.290 nan 0.000 0.551 279 F N 0.902 120.752 119.950 -0.166 0.000 2.407 279 F HA 0.270 4.798 4.527 0.003 0.000 0.299 279 F C 2.175 177.899 175.800 -0.128 0.000 1.097 279 F CA 0.931 58.916 58.000 -0.026 0.000 1.422 279 F CB -0.148 38.850 39.000 -0.004 0.000 1.067 279 F HN 0.144 nan 8.300 nan 0.000 0.539 280 L N 1.485 122.707 121.223 -0.002 0.000 2.934 280 L HA 0.155 4.497 4.340 0.003 0.000 0.233 280 L C -0.110 176.738 176.870 -0.037 0.000 1.358 280 L CA -0.554 54.237 54.840 -0.081 0.000 1.233 280 L CB -0.608 41.407 42.059 -0.072 0.000 1.594 280 L HN 0.018 nan 8.230 nan 0.000 0.439 281 L N 2.288 123.519 121.223 0.014 0.000 2.499 281 L HA 0.237 4.579 4.340 0.003 0.000 0.273 281 L C -1.971 174.909 176.870 0.016 0.000 1.195 281 L CA -0.924 53.924 54.840 0.014 0.000 0.882 281 L CB 0.241 42.378 42.059 0.130 0.000 1.133 281 L HN 0.006 nan 8.230 nan 0.000 0.483 282 P HA 0.058 nan 4.420 nan 0.000 0.268 282 P C -0.112 177.178 177.300 -0.016 0.000 1.205 282 P CA 0.173 63.169 63.100 -0.174 0.000 0.771 282 P CB 0.786 32.234 31.700 -0.418 0.000 0.858 283 A N 2.829 125.654 122.820 0.008 0.000 2.024 283 A HA -0.182 4.140 4.320 0.003 0.000 0.220 283 A C 2.014 179.479 177.584 -0.199 0.000 1.164 283 A CA 2.064 53.961 52.037 -0.233 0.000 0.643 283 A CB -1.532 17.331 19.000 -0.228 0.000 0.806 283 A HN 0.607 nan 8.150 nan 0.000 0.451 284 S N -0.653 114.964 115.700 -0.137 0.000 2.507 284 S HA -0.153 4.319 4.470 0.003 0.000 0.235 284 S C 1.475 175.997 174.600 -0.130 0.000 0.988 284 S CA 1.196 59.323 58.200 -0.122 0.000 0.944 284 S CB -0.324 62.813 63.200 -0.104 0.000 0.762 284 S HN 0.737 nan 8.310 nan 0.000 0.526 285 Q N -0.069 119.654 119.800 -0.128 0.000 2.282 285 Q HA 0.352 4.694 4.340 0.003 0.000 0.206 285 Q C 1.572 177.506 176.000 -0.110 0.000 0.878 285 Q CA -0.074 55.662 55.803 -0.112 0.000 0.944 285 Q CB -0.111 28.588 28.738 -0.066 0.000 1.100 285 Q HN 0.571 nan 8.270 nan 0.000 0.509 286 I N 0.906 121.390 120.570 -0.143 0.000 2.099 286 I HA -0.338 3.834 4.170 0.003 0.000 0.239 286 I C 2.191 178.187 176.117 -0.203 0.000 1.066 286 I CA 1.580 62.786 61.300 -0.157 0.000 1.324 286 I CB -0.239 37.617 38.000 -0.240 0.000 1.037 286 I HN 0.204 nan 8.210 nan 0.000 0.401 287 I N 0.396 120.842 120.570 -0.205 0.000 2.179 287 I HA -0.199 3.973 4.170 0.003 0.000 0.242 287 I C -0.439 175.471 176.117 -0.345 0.000 1.088 287 I CA 1.620 62.728 61.300 -0.320 0.000 1.357 287 I CB -1.663 36.262 38.000 -0.124 0.000 1.051 287 I HN 0.168 nan 8.210 nan 0.000 0.409 288 P HA -0.113 nan 4.420 nan 0.000 0.217 288 P C 1.649 178.917 177.300 -0.054 0.000 1.150 288 P CA 1.524 64.524 63.100 -0.166 0.000 0.832 288 P CB -0.074 31.370 31.700 -0.425 0.000 0.787 289 T N -0.533 113.962 114.554 -0.099 0.000 2.708 289 T HA -0.138 4.214 4.350 0.003 0.000 0.266 289 T C 1.904 176.553 174.700 -0.085 0.000 1.037 289 T CA 1.699 63.788 62.100 -0.018 0.000 1.146 289 T CB -1.011 67.862 68.868 0.009 0.000 0.865 289 T HN 0.025 nan 8.240 nan 0.000 0.435 290 A N 1.476 124.124 122.820 -0.287 0.000 1.883 290 A HA -0.209 4.113 4.320 0.003 0.000 0.217 290 A C 2.292 179.569 177.584 -0.510 0.000 1.186 290 A CA 1.778 53.550 52.037 -0.440 0.000 0.624 290 A CB -0.755 17.723 19.000 -0.870 0.000 0.822 290 A HN 0.577 nan 8.150 nan 0.000 0.444 291 Q N -0.286 119.079 119.800 -0.725 0.000 2.030 291 Q HA -0.252 4.090 4.340 0.003 0.000 0.204 291 Q C 2.127 178.143 176.000 0.027 0.000 0.986 291 Q CA 1.913 57.504 55.803 -0.354 0.000 0.843 291 Q CB -0.360 28.311 28.738 -0.112 0.000 0.904 291 Q HN 0.962 nan 8.270 nan 0.000 0.420 292 E N 0.056 120.288 120.200 0.053 0.000 2.106 292 E HA -0.145 4.207 4.350 0.003 0.000 0.192 292 E C 1.791 178.416 176.600 0.042 0.000 0.984 292 E CA 1.583 58.013 56.400 0.051 0.000 0.806 292 E CB -0.336 29.441 29.700 0.129 0.000 0.750 292 E HN 0.130 nan 8.360 nan 0.000 0.458 293 T N 0.971 115.581 114.554 0.093 0.000 2.788 293 T HA -0.193 4.159 4.350 0.003 0.000 0.268 293 T C 1.202 176.005 174.700 0.173 0.000 1.044 293 T CA 1.229 63.390 62.100 0.101 0.000 1.139 293 T CB -0.544 68.405 68.868 0.135 0.000 0.867 293 T HN 0.453 nan 8.240 nan 0.000 0.454 294 W N 2.033 123.393 121.300 0.101 0.000 2.338 294 W HA -0.160 4.502 4.660 0.004 0.000 0.304 294 W C 1.483 177.945 176.519 -0.095 0.000 1.212 294 W CA 0.818 58.118 57.345 -0.075 0.000 1.264 294 W CB -0.397 29.101 29.460 0.063 0.000 1.142 294 W HN 0.232 nan 8.180 nan 0.000 0.512 295 L N 0.891 121.927 121.223 -0.311 0.000 2.079 295 L HA -0.157 4.185 4.340 0.003 0.000 0.210 295 L C 2.819 179.470 176.870 -0.365 0.000 1.081 295 L CA 1.624 56.197 54.840 -0.444 0.000 0.752 295 L CB -1.609 40.319 42.059 -0.218 0.000 0.896 295 L HN 0.112 nan 8.230 nan 0.000 0.433 296 G N -0.496 108.183 108.800 -0.202 0.000 2.402 296 G HA2 -0.146 3.815 3.960 0.003 0.000 0.216 296 G HA3 -0.146 3.815 3.960 0.003 0.000 0.216 296 G C 1.610 176.470 174.900 -0.066 0.000 1.162 296 G CA 0.707 45.760 45.100 -0.079 0.000 0.777 296 G HN 0.165 nan 8.290 nan 0.000 0.539 297 V N 0.778 120.589 119.914 -0.172 0.000 2.307 297 V HA -0.114 4.008 4.120 0.003 0.000 0.245 297 V C 2.671 178.580 176.094 -0.309 0.000 1.045 297 V CA 1.568 63.778 62.300 -0.150 0.000 1.024 297 V CB -0.443 31.324 31.823 -0.093 0.000 0.651 297 V HN 0.351 nan 8.190 nan 0.000 0.449 298 L N 0.237 120.996 121.223 -0.774 0.000 2.042 298 L HA -0.189 4.153 4.340 0.003 0.000 0.210 298 L C 2.430 179.074 176.870 -0.377 0.000 1.076 298 L CA 2.561 56.910 54.840 -0.818 0.000 0.749 298 L CB -1.112 40.170 42.059 -1.294 0.000 0.893 298 L HN 0.373 nan 8.230 nan 0.000 0.432 299 T N 0.050 114.418 114.554 -0.310 0.000 2.720 299 T HA -0.194 4.158 4.350 0.003 0.000 0.268 299 T C 1.956 176.624 174.700 -0.054 0.000 1.037 299 T CA 2.144 64.148 62.100 -0.159 0.000 1.144 299 T CB -0.373 68.418 68.868 -0.129 0.000 0.864 299 T HN 0.377 nan 8.240 nan 0.000 0.444 300 I N 0.639 121.158 120.570 -0.085 0.000 2.252 300 I HA -0.160 4.011 4.170 0.003 0.000 0.245 300 I C 2.546 178.630 176.117 -0.055 0.000 1.102 300 I CA 1.295 62.557 61.300 -0.064 0.000 1.385 300 I CB -0.429 37.539 38.000 -0.053 0.000 1.064 300 I HN 0.242 nan 8.210 nan 0.000 0.414 301 M N 0.186 119.756 119.600 -0.050 0.000 2.149 301 M HA -0.229 4.253 4.480 0.003 0.000 0.261 301 M C 2.114 178.362 176.300 -0.087 0.000 1.064 301 M CA 1.845 57.122 55.300 -0.038 0.000 1.102 301 M CB -0.534 32.060 32.600 -0.010 0.000 1.369 301 M HN 0.213 nan 8.290 nan 0.000 0.408 302 E N -0.660 119.468 120.200 -0.119 0.000 2.110 302 E HA -0.190 4.162 4.350 0.003 0.000 0.193 302 E C 1.943 178.409 176.600 -0.224 0.000 0.988 302 E CA 0.903 57.203 56.400 -0.167 0.000 0.804 302 E CB -0.197 29.377 29.700 -0.210 0.000 0.745 302 E HN 0.600 nan 8.360 nan 0.000 0.458 303 H N -0.090 118.854 119.070 -0.210 0.000 2.462 303 H HA 0.005 4.562 4.556 0.001 0.000 0.292 303 H C 2.026 177.099 175.328 -0.425 0.000 1.049 303 H CA 1.378 57.268 56.048 -0.262 0.000 1.334 303 H CB 0.247 29.843 29.762 -0.277 0.000 1.404 303 H HN 0.135 nan 8.280 nan 0.000 0.544 304 T N 0.203 114.523 114.554 -0.390 0.000 2.857 304 T HA -0.084 4.268 4.350 0.003 0.000 0.266 304 T C 2.163 176.824 174.700 -0.065 0.000 1.048 304 T CA 0.888 62.766 62.100 -0.370 0.000 1.139 304 T CB -0.376 68.394 68.868 -0.164 0.000 0.874 304 T HN 0.120 nan 8.240 nan 0.000 0.455 305 V N 2.313 122.189 119.914 -0.062 0.000 2.809 305 V HA -0.026 4.095 4.120 0.003 0.000 0.256 305 V C 1.370 177.456 176.094 -0.014 0.000 1.080 305 V CA 1.354 63.640 62.300 -0.024 0.000 1.102 305 V CB -0.435 31.362 31.823 -0.044 0.000 0.705 305 V HN 0.433 nan 8.190 nan 0.000 0.475 306 N N 0.817 119.498 118.700 -0.031 0.000 2.280 306 N HA 0.148 4.890 4.740 0.003 0.000 0.192 306 N C -0.031 175.505 175.510 0.042 0.000 1.109 306 N CA 0.127 53.171 53.050 -0.011 0.000 0.855 306 N CB 0.217 38.673 38.487 -0.052 0.000 0.974 306 N HN 0.549 nan 8.380 nan 0.000 0.482 307 N N 0.000 118.754 118.700 0.089 0.000 1.763 307 N HA 0.000 4.742 4.740 0.003 0.000 0.220 307 N CA 0.000 53.153 53.050 0.172 0.000 0.885 307 N CB 0.000 38.652 38.487 0.274 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667