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 3ezf_1_A DATA FIRST_RESID 3 DATA SEQUENCE RDYGGVGTIA LRASALLKAM SXXXXXXXXX XXXXXYYQTF TRNAVAKLPK DATA SEQUENCE LSRRIVDQAI KEMEEDGYQF NKKQVGNVEQ YALTIQNVID IYAHRKIPKY DATA SEQUENCE RDIHKSPYVI FVVNLXXXXX XXXSTVTLAH ALRVHQDLLR HDLRILVIDL DATA SEQUENCE DPQASSTMFL XXXXXXGSIL ETAAQAMLNN LDAETLRKEV IRPTIVPGVD DATA SEQUENCE VIPASIDDGF VASQWRELVE EHLPGQNQYE ILRRNIIDRV ADDYDFIFID DATA SEQUENCE TGPHLDPFLL NGLAASDLLL TPTPPAQVDF HSTLKYLTRL PEMLEQLEEE DATA SEQUENCE GVEPRLSASI GFMSKMTGKR DHETSHSLAR EVYASNILDS SLPXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX EALKKARTEA ERFTKAVFDR IEFVRGE 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.339 176.300 0.065 0.000 0.893 3 R CA 0.000 56.136 56.100 0.059 0.000 0.921 3 R CB 0.000 30.325 30.300 0.042 0.000 0.687 4 D N 1.434 121.877 120.400 0.073 0.000 2.403 4 D HA -0.131 4.511 4.640 0.003 0.000 0.227 4 D C 1.356 177.733 176.300 0.128 0.000 0.995 4 D CA 0.552 54.596 54.000 0.072 0.000 0.928 4 D CB 0.063 40.899 40.800 0.059 0.000 0.887 4 D HN 0.199 nan 8.370 nan 0.000 0.529 5 Y N 0.331 120.636 120.300 0.008 0.000 2.293 5 Y HA 0.039 4.591 4.550 0.003 0.000 0.291 5 Y C 1.997 177.902 175.900 0.008 0.000 1.137 5 Y CA 1.661 59.766 58.100 0.009 0.000 1.202 5 Y CB -0.474 37.992 38.460 0.009 0.000 0.990 5 Y HN -0.082 nan 8.280 nan 0.000 0.537 6 G N -0.971 107.763 108.800 -0.110 0.000 3.042 6 G HA2 0.176 4.138 3.960 0.003 0.000 0.212 6 G HA3 0.176 4.138 3.960 0.003 0.000 0.212 6 G C 1.373 176.235 174.900 -0.064 0.000 1.166 6 G CA 0.293 45.277 45.100 -0.194 0.000 0.767 6 G HN 0.571 nan 8.290 nan 0.000 0.546 7 G N -0.473 108.326 108.800 -0.001 0.000 3.192 7 G HA2 0.242 4.204 3.960 0.003 0.000 0.239 7 G HA3 0.242 4.204 3.960 0.003 0.000 0.239 7 G C 1.001 175.918 174.900 0.028 0.000 1.084 7 G CA 0.336 45.443 45.100 0.012 0.000 0.784 7 G HN 0.197 nan 8.290 nan 0.000 0.540 8 V N 0.679 120.622 119.914 0.048 0.000 3.125 8 V HA 0.133 4.254 4.120 0.003 0.000 0.249 8 V C 2.806 178.924 176.094 0.040 0.000 1.113 8 V CA 1.498 63.832 62.300 0.056 0.000 1.106 8 V CB 0.334 32.214 31.823 0.095 0.000 0.768 8 V HN 0.332 nan 8.190 nan 0.000 0.468 9 G N 0.238 109.054 108.800 0.026 0.000 2.422 9 G HA2 -0.191 3.771 3.960 0.003 0.000 0.218 9 G HA3 -0.191 3.771 3.960 0.003 0.000 0.218 9 G C 1.612 176.513 174.900 0.002 0.000 1.140 9 G CA 1.554 46.660 45.100 0.010 0.000 0.775 9 G HN 0.462 nan 8.290 nan 0.000 0.545 10 T N 2.085 116.639 114.554 -0.000 0.000 2.643 10 T HA -0.091 4.261 4.350 0.003 0.000 0.264 10 T C 2.366 177.068 174.700 0.003 0.000 1.045 10 T CA 1.033 63.132 62.100 -0.002 0.000 1.155 10 T CB -0.145 68.721 68.868 -0.002 0.000 0.863 10 T HN 0.082 nan 8.240 nan 0.000 0.420 11 I N 2.123 122.698 120.570 0.009 0.000 2.194 11 I HA -0.223 3.949 4.170 0.003 0.000 0.246 11 I C 2.938 179.059 176.117 0.007 0.000 1.093 11 I CA 1.412 62.718 61.300 0.010 0.000 1.355 11 I CB -1.809 36.201 38.000 0.016 0.000 1.046 11 I HN 0.206 nan 8.210 nan 0.000 0.413 12 A N 1.449 124.274 122.820 0.008 0.000 1.849 12 A HA -0.224 4.097 4.320 0.003 0.000 0.217 12 A C 2.448 180.029 177.584 -0.004 0.000 1.202 12 A CA 1.860 53.898 52.037 0.002 0.000 0.629 12 A CB -1.133 17.870 19.000 0.005 0.000 0.834 12 A HN 0.401 nan 8.150 nan 0.000 0.447 13 L N -1.125 120.095 121.223 -0.004 0.000 2.013 13 L HA -0.266 4.076 4.340 0.003 0.000 0.212 13 L C 2.950 179.817 176.870 -0.005 0.000 1.073 13 L CA 1.827 56.663 54.840 -0.006 0.000 0.753 13 L CB -0.547 41.508 42.059 -0.006 0.000 0.890 13 L HN 0.390 nan 8.230 nan 0.000 0.432 14 R N -0.327 120.172 120.500 -0.003 0.000 2.091 14 R HA -0.201 4.141 4.340 0.003 0.000 0.238 14 R C 2.340 178.639 176.300 -0.002 0.000 1.136 14 R CA 1.504 57.603 56.100 -0.002 0.000 0.959 14 R CB -0.588 29.713 30.300 0.001 0.000 0.856 14 R HN 0.426 nan 8.270 nan 0.000 0.437 15 A N 1.371 124.189 122.820 -0.002 0.000 1.835 15 A HA -0.218 4.104 4.320 0.003 0.000 0.215 15 A C 2.351 179.931 177.584 -0.008 0.000 1.199 15 A CA 2.174 54.208 52.037 -0.004 0.000 0.615 15 A CB -0.906 18.091 19.000 -0.005 0.000 0.838 15 A HN 0.467 nan 8.150 nan 0.000 0.444 16 S N 0.847 116.540 115.700 -0.012 0.000 2.378 16 S HA -0.234 4.238 4.470 0.003 0.000 0.229 16 S C 2.149 176.744 174.600 -0.009 0.000 1.052 16 S CA 2.130 60.322 58.200 -0.014 0.000 1.084 16 S CB -1.222 61.968 63.200 -0.017 0.000 0.950 16 S HN 1.140 nan 8.310 nan 0.000 0.440 17 A N 2.312 125.128 122.820 -0.007 0.000 1.859 17 A HA -0.050 4.272 4.320 0.003 0.000 0.217 17 A C 2.333 179.915 177.584 -0.003 0.000 1.198 17 A CA 1.806 53.840 52.037 -0.004 0.000 0.629 17 A CB -1.166 17.832 19.000 -0.003 0.000 0.830 17 A HN 0.565 nan 8.150 nan 0.000 0.446 18 L N -0.719 120.502 121.223 -0.002 0.000 2.127 18 L HA -0.179 4.163 4.340 0.003 0.000 0.211 18 L C 2.453 179.322 176.870 -0.001 0.000 1.089 18 L CA 1.232 56.072 54.840 -0.001 0.000 0.757 18 L CB -0.196 41.863 42.059 -0.000 0.000 0.899 18 L HN 0.479 nan 8.230 nan 0.000 0.434 19 L N -0.444 120.778 121.223 -0.003 0.000 2.017 19 L HA -0.265 4.077 4.340 0.003 0.000 0.208 19 L C 2.745 179.614 176.870 -0.001 0.000 1.073 19 L CA 1.469 56.308 54.840 -0.003 0.000 0.745 19 L CB -0.453 41.602 42.059 -0.007 0.000 0.894 19 L HN 0.267 nan 8.230 nan 0.000 0.432 20 K N 0.007 120.406 120.400 -0.002 0.000 2.015 20 K HA -0.251 4.071 4.320 0.003 0.000 0.216 20 K C 1.977 178.578 176.600 0.001 0.000 1.052 20 K CA 1.815 58.102 56.287 -0.000 0.000 0.937 20 K CB -0.475 32.025 32.500 -0.001 0.000 0.719 20 K HN 0.317 nan 8.250 nan 0.000 0.446 21 A N 1.110 123.931 122.820 0.001 0.000 2.186 21 A HA -0.135 4.187 4.320 0.003 0.000 0.219 21 A C 1.979 179.565 177.584 0.003 0.000 1.159 21 A CA 1.227 53.265 52.037 0.002 0.000 0.680 21 A CB -0.363 18.638 19.000 0.001 0.000 0.787 21 A HN 0.204 nan 8.150 nan 0.000 0.467 22 M N -0.210 119.392 119.600 0.003 0.000 2.288 22 M HA 0.046 4.528 4.480 0.003 0.000 0.266 22 M C 1.055 177.358 176.300 0.005 0.000 1.072 22 M CA 0.633 55.935 55.300 0.004 0.000 1.132 22 M CB -1.325 31.277 32.600 0.004 0.000 1.386 22 M HN 0.254 nan 8.290 nan 0.000 0.432 39 Y N 6.024 125.812 120.300 -0.853 0.000 2.221 39 Y HA 0.246 4.798 4.550 0.003 0.000 0.317 39 Y C -1.462 174.177 175.900 -0.435 0.000 1.196 39 Y CA -0.599 57.005 58.100 -0.827 0.000 1.493 39 Y CB 0.826 39.022 38.460 -0.439 0.000 1.268 39 Y HN 0.746 nan 8.280 nan 0.000 0.402 40 Q N 3.520 122.931 119.800 -0.649 0.000 2.322 40 Q HA 0.762 5.104 4.340 0.003 0.000 0.265 40 Q C -0.863 174.847 176.000 -0.483 0.000 0.985 40 Q CA -0.537 55.009 55.803 -0.429 0.000 0.849 40 Q CB 1.745 30.328 28.738 -0.258 0.000 1.274 40 Q HN 0.623 nan 8.270 nan 0.000 0.449 41 T N 0.200 114.487 114.554 -0.446 0.000 2.916 41 T HA 0.711 5.063 4.350 0.003 0.000 0.292 41 T C -0.750 173.752 174.700 -0.329 0.000 1.055 41 T CA -0.542 61.406 62.100 -0.252 0.000 1.009 41 T CB 0.873 69.655 68.868 -0.144 0.000 1.118 41 T HN 0.365 nan 8.240 nan 0.000 0.497 42 F N 0.074 120.004 119.950 -0.034 0.000 2.556 42 F HA 0.648 5.177 4.527 0.003 0.000 0.327 42 F C 0.957 176.749 175.800 -0.014 0.000 1.059 42 F CA -0.843 57.142 58.000 -0.025 0.000 0.953 42 F CB 2.210 41.193 39.000 -0.027 0.000 1.227 42 F HN 0.603 nan 8.300 nan 0.000 0.478 43 T N 0.895 115.548 114.554 0.165 0.000 2.918 43 T HA 0.279 4.631 4.350 0.003 0.000 0.283 43 T C 1.285 176.013 174.700 0.047 0.000 1.001 43 T CA -0.521 61.632 62.100 0.087 0.000 1.041 43 T CB 1.341 70.241 68.868 0.054 0.000 1.028 43 T HN 0.494 nan 8.240 nan 0.000 0.511 44 R N 1.394 121.879 120.500 -0.025 0.000 2.112 44 R HA -0.153 4.189 4.340 0.003 0.000 0.242 44 R C 2.188 178.441 176.300 -0.079 0.000 1.137 44 R CA 1.765 57.795 56.100 -0.116 0.000 0.944 44 R CB -0.257 29.941 30.300 -0.171 0.000 0.857 44 R HN 0.511 nan 8.270 nan 0.000 0.435 45 N N 0.412 119.088 118.700 -0.041 0.000 2.192 45 N HA -0.186 4.556 4.740 0.003 0.000 0.188 45 N C 1.598 177.101 175.510 -0.012 0.000 1.013 45 N CA 1.548 54.580 53.050 -0.030 0.000 0.863 45 N CB -0.290 38.189 38.487 -0.012 0.000 0.990 45 N HN 0.312 nan 8.380 nan 0.000 0.430 46 A N 0.914 123.751 122.820 0.028 0.000 1.855 46 A HA -0.042 4.280 4.320 0.003 0.000 0.215 46 A C 2.500 180.091 177.584 0.012 0.000 1.191 46 A CA 1.220 53.306 52.037 0.082 0.000 0.613 46 A CB -0.746 18.388 19.000 0.223 0.000 0.829 46 A HN 0.099 nan 8.150 nan 0.000 0.442 47 V N 0.144 120.027 119.914 -0.052 0.000 2.469 47 V HA -0.247 3.875 4.120 0.003 0.000 0.251 47 V C 2.953 178.942 176.094 -0.174 0.000 1.064 47 V CA 1.819 64.006 62.300 -0.187 0.000 1.066 47 V CB -1.371 30.314 31.823 -0.230 0.000 0.667 47 V HN 0.599 nan 8.190 nan 0.000 0.461 48 A N 0.007 122.750 122.820 -0.128 0.000 1.930 48 A HA -0.180 4.141 4.320 0.003 0.000 0.217 48 A C 2.208 179.744 177.584 -0.080 0.000 1.175 48 A CA 1.491 53.459 52.037 -0.115 0.000 0.627 48 A CB -0.380 18.564 19.000 -0.093 0.000 0.815 48 A HN 0.551 nan 8.150 nan 0.000 0.443 49 K N -0.873 119.495 120.400 -0.053 0.000 2.555 49 K HA 0.064 4.386 4.320 0.003 0.000 0.193 49 K C -0.426 176.157 176.600 -0.028 0.000 1.032 49 K CA -0.066 56.203 56.287 -0.029 0.000 1.004 49 K CB -0.279 32.217 32.500 -0.007 0.000 0.804 49 K HN 0.251 nan 8.250 nan 0.000 0.496 50 L N 1.348 122.541 121.223 -0.051 0.000 2.418 50 L HA 0.190 4.532 4.340 0.003 0.000 0.265 50 L C -2.174 174.711 176.870 0.024 0.000 1.143 50 L CA -2.353 52.475 54.840 -0.020 0.000 0.809 50 L CB 0.071 42.104 42.059 -0.042 0.000 1.124 50 L HN -0.167 nan 8.230 nan 0.000 0.456 51 P HA -0.047 nan 4.420 nan 0.000 0.264 51 P C -0.361 177.012 177.300 0.122 0.000 1.179 51 P CA 0.178 63.320 63.100 0.070 0.000 0.763 51 P CB 0.232 31.953 31.700 0.034 0.000 0.806 52 K N -0.717 119.722 120.400 0.065 0.000 3.048 52 K HA -0.194 4.128 4.320 0.003 0.000 0.274 52 K C -0.233 176.369 176.600 0.003 0.000 1.098 52 K CA 1.129 57.450 56.287 0.056 0.000 0.807 52 K CB -2.325 30.241 32.500 0.110 0.000 1.217 52 K HN 0.462 nan 8.250 nan 0.000 0.477 53 L N -0.792 120.407 121.223 -0.040 0.000 2.359 53 L HA 0.608 4.950 4.340 0.003 0.000 0.256 53 L C 0.263 177.076 176.870 -0.094 0.000 1.026 53 L CA -0.842 53.928 54.840 -0.117 0.000 0.828 53 L CB 2.403 44.326 42.059 -0.227 0.000 1.406 53 L HN 0.184 nan 8.230 nan 0.000 0.413 54 S N -1.125 114.509 115.700 -0.110 0.000 2.615 54 S HA 0.447 4.919 4.470 0.003 0.000 0.269 54 S C 0.134 174.672 174.600 -0.103 0.000 1.161 54 S CA -1.021 57.126 58.200 -0.088 0.000 0.817 54 S CB 2.053 65.213 63.200 -0.067 0.000 1.131 54 S HN 0.626 nan 8.310 nan 0.000 0.467 55 R N 0.049 120.497 120.500 -0.087 0.000 2.200 55 R HA -0.036 4.306 4.340 0.003 0.000 0.234 55 R C 2.174 178.416 176.300 -0.097 0.000 1.127 55 R CA 1.007 57.051 56.100 -0.094 0.000 0.989 55 R CB -0.277 29.981 30.300 -0.071 0.000 0.869 55 R HN 0.519 nan 8.270 nan 0.000 0.459 56 R N 1.159 121.609 120.500 -0.084 0.000 2.080 56 R HA -0.017 4.325 4.340 0.003 0.000 0.222 56 R C 2.021 178.265 176.300 -0.093 0.000 1.107 56 R CA 0.916 56.970 56.100 -0.077 0.000 0.980 56 R CB -0.016 30.248 30.300 -0.060 0.000 0.879 56 R HN 0.105 nan 8.270 nan 0.000 0.439 57 I N 0.910 121.417 120.570 -0.106 0.000 2.113 57 I HA -0.226 3.946 4.170 0.003 0.000 0.238 57 I C 2.565 178.591 176.117 -0.152 0.000 1.070 57 I CA 0.976 62.201 61.300 -0.125 0.000 1.332 57 I CB -1.305 36.610 38.000 -0.141 0.000 1.044 57 I HN -0.066 nan 8.210 nan 0.000 0.402 58 V N 1.479 121.283 119.914 -0.184 0.000 2.231 58 V HA -0.334 3.788 4.120 0.003 0.000 0.248 58 V C 2.527 178.477 176.094 -0.240 0.000 1.054 58 V CA 2.420 64.578 62.300 -0.236 0.000 1.015 58 V CB -0.750 30.920 31.823 -0.256 0.000 0.638 58 V HN 0.474 nan 8.190 nan 0.000 0.444 59 D N -0.918 119.360 120.400 -0.203 0.000 2.190 59 D HA -0.251 4.390 4.640 0.003 0.000 0.200 59 D C 2.183 178.405 176.300 -0.131 0.000 0.992 59 D CA 1.861 55.752 54.000 -0.183 0.000 0.854 59 D CB 0.069 40.792 40.800 -0.127 0.000 0.936 59 D HN 0.625 nan 8.370 nan 0.000 0.462 60 Q N -0.503 119.235 119.800 -0.103 0.000 2.163 60 Q HA 0.002 4.344 4.340 0.003 0.000 0.198 60 Q C 2.118 178.106 176.000 -0.020 0.000 0.954 60 Q CA 0.874 56.644 55.803 -0.055 0.000 0.851 60 Q CB 0.040 28.745 28.738 -0.055 0.000 0.928 60 Q HN 0.239 nan 8.270 nan 0.000 0.459 61 A N 1.168 123.961 122.820 -0.045 0.000 1.877 61 A HA -0.176 4.146 4.320 0.003 0.000 0.216 61 A C 1.985 179.594 177.584 0.041 0.000 1.186 61 A CA 1.257 53.333 52.037 0.065 0.000 0.620 61 A CB -0.725 18.266 19.000 -0.015 0.000 0.822 61 A HN 0.447 nan 8.150 nan 0.000 0.443 62 I N -0.373 120.106 120.570 -0.152 0.000 2.179 62 I HA -0.292 3.880 4.170 0.003 0.000 0.242 62 I C 2.615 178.735 176.117 0.005 0.000 1.088 62 I CA 1.966 63.122 61.300 -0.240 0.000 1.357 62 I CB -0.351 37.240 38.000 -0.682 0.000 1.051 62 I HN 0.457 nan 8.210 nan 0.000 0.409 63 K N 1.462 121.849 120.400 -0.022 0.000 2.001 63 K HA -0.258 4.064 4.320 0.003 0.000 0.214 63 K C 1.932 178.568 176.600 0.059 0.000 1.050 63 K CA 2.054 58.361 56.287 0.033 0.000 0.934 63 K CB -0.197 32.310 32.500 0.010 0.000 0.718 63 K HN 0.332 nan 8.250 nan 0.000 0.443 64 E N 0.308 120.546 120.200 0.064 0.000 2.070 64 E HA -0.238 4.114 4.350 0.003 0.000 0.197 64 E C 2.206 178.800 176.600 -0.010 0.000 1.004 64 E CA 1.974 58.419 56.400 0.074 0.000 0.805 64 E CB -0.187 29.640 29.700 0.213 0.000 0.744 64 E HN 0.407 nan 8.360 nan 0.000 0.451 65 M N 0.436 119.991 119.600 -0.074 0.000 2.159 65 M HA -0.181 4.301 4.480 0.003 0.000 0.263 65 M C 1.905 178.215 176.300 0.017 0.000 1.063 65 M CA 1.454 56.653 55.300 -0.170 0.000 1.110 65 M CB -0.045 32.429 32.600 -0.209 0.000 1.374 65 M HN 0.064 nan 8.290 nan 0.000 0.411 66 E N -0.387 119.902 120.200 0.149 0.000 2.285 66 E HA -0.159 4.193 4.350 0.003 0.000 0.194 66 E C 1.663 178.321 176.600 0.097 0.000 0.997 66 E CA 0.535 57.041 56.400 0.176 0.000 0.845 66 E CB -0.033 29.820 29.700 0.254 0.000 0.782 66 E HN 0.492 nan 8.360 nan 0.000 0.491 67 E N 1.260 121.501 120.200 0.068 0.000 2.267 67 E HA -0.169 4.183 4.350 0.003 0.000 0.197 67 E C 0.260 176.880 176.600 0.034 0.000 0.998 67 E CA 1.314 57.742 56.400 0.047 0.000 0.830 67 E CB 0.215 29.938 29.700 0.038 0.000 0.751 67 E HN 0.240 nan 8.360 nan 0.000 0.491 68 D N -1.549 118.867 120.400 0.027 0.000 2.945 68 D HA 0.246 4.888 4.640 0.003 0.000 0.369 68 D C 0.463 176.779 176.300 0.027 0.000 1.294 68 D CA 0.228 54.240 54.000 0.020 0.000 0.778 68 D CB -0.003 40.801 40.800 0.007 0.000 1.188 68 D HN 0.155 nan 8.370 nan 0.000 0.479 69 G N 0.928 109.754 108.800 0.043 0.000 2.545 69 G HA2 0.008 3.970 3.960 0.003 0.000 0.216 69 G HA3 0.008 3.970 3.960 0.003 0.000 0.216 69 G C -0.546 174.412 174.900 0.096 0.000 1.314 69 G CA -0.408 44.718 45.100 0.044 0.000 0.906 69 G HN 0.860 nan 8.290 nan 0.000 0.563 70 Y N -0.612 119.620 120.300 -0.112 0.000 2.557 70 Y HA -0.024 4.528 4.550 0.003 0.000 0.028 70 Y C -0.031 175.726 175.900 -0.239 0.000 1.751 70 Y CA 1.538 59.509 58.100 -0.214 0.000 1.382 70 Y CB -0.070 38.209 38.460 -0.302 0.000 2.030 70 Y HN 1.056 nan 8.280 nan 0.000 0.262 71 Q N 5.209 124.793 119.800 -0.360 0.000 2.325 71 Q HA 0.564 4.906 4.340 0.003 0.000 0.270 71 Q C -1.285 174.639 176.000 -0.127 0.000 1.020 71 Q CA -0.649 55.078 55.803 -0.127 0.000 0.785 71 Q CB 0.830 29.503 28.738 -0.109 0.000 1.259 71 Q HN 0.402 nan 8.270 nan 0.000 0.452 72 F N 1.469 121.599 119.950 0.299 0.000 2.371 72 F HA 0.283 4.812 4.527 0.004 0.000 0.329 72 F C 0.869 176.798 175.800 0.215 0.000 1.107 72 F CA -0.606 57.598 58.000 0.339 0.000 1.137 72 F CB 0.611 39.892 39.000 0.467 0.000 1.214 72 F HN 0.516 nan 8.300 nan 0.000 0.536 73 N N 1.461 120.394 118.700 0.388 0.000 2.518 73 N HA 0.270 5.012 4.740 0.003 0.000 0.266 73 N C -1.513 174.135 175.510 0.230 0.000 1.196 73 N CA -0.014 53.190 53.050 0.255 0.000 0.947 73 N CB 0.431 39.068 38.487 0.249 0.000 1.098 73 N HN 0.415 nan 8.380 nan 0.000 0.450 74 K N 1.486 121.959 120.400 0.121 0.000 2.468 74 K HA 0.383 4.705 4.320 0.003 0.000 0.252 74 K C -0.819 175.806 176.600 0.042 0.000 0.932 74 K CA -0.663 55.649 56.287 0.042 0.000 0.794 74 K CB 1.823 34.267 32.500 -0.093 0.000 1.241 74 K HN 0.360 nan 8.250 nan 0.000 0.428 75 K N 1.169 121.593 120.400 0.040 0.000 2.098 75 K HA 0.247 4.569 4.320 0.003 0.000 0.257 75 K C -0.475 176.129 176.600 0.006 0.000 0.999 75 K CA -0.702 55.605 56.287 0.033 0.000 0.924 75 K CB 0.993 33.517 32.500 0.039 0.000 1.028 75 K HN 0.382 nan 8.250 nan 0.000 0.466 76 Q N 2.239 122.041 119.800 0.004 0.000 2.626 76 Q HA 0.217 4.559 4.340 0.003 0.000 0.239 76 Q C -1.262 174.736 176.000 -0.002 0.000 1.101 76 Q CA -0.540 55.260 55.803 -0.005 0.000 0.918 76 Q CB 0.688 29.421 28.738 -0.008 0.000 1.151 76 Q HN 0.443 nan 8.270 nan 0.000 0.531 77 V N -0.292 119.621 119.914 -0.001 0.000 3.046 77 V HA 0.991 5.112 4.120 0.003 0.000 0.316 77 V C 0.917 177.010 176.094 -0.001 0.000 1.104 77 V CA 0.141 62.441 62.300 0.001 0.000 1.006 77 V CB 1.237 33.063 31.823 0.005 0.000 1.058 77 V HN 0.718 nan 8.190 nan 0.000 0.440 78 G N 2.601 111.400 108.800 -0.001 0.000 5.059 78 G HA2 -0.388 3.574 3.960 0.003 0.000 0.336 78 G HA3 -0.388 3.574 3.960 0.003 0.000 0.336 78 G C 0.618 175.516 174.900 -0.004 0.000 1.364 78 G CA 1.831 46.930 45.100 -0.002 0.000 1.020 78 G HN 2.198 nan 8.290 nan 0.000 0.807 79 N N -2.187 116.510 118.700 -0.005 0.000 2.351 79 N HA 0.037 4.779 4.740 0.003 0.000 0.327 79 N C 0.745 176.249 175.510 -0.010 0.000 0.832 79 N CA 1.047 54.093 53.050 -0.007 0.000 0.596 79 N CB 0.138 38.622 38.487 -0.006 0.000 2.321 79 N HN 1.280 nan 8.380 nan 0.000 1.009 80 V N 1.559 121.467 119.914 -0.010 0.000 3.698 80 V HA 0.325 4.447 4.120 0.003 0.000 0.280 80 V C 0.032 176.112 176.094 -0.023 0.000 0.995 80 V CA 0.137 62.428 62.300 -0.014 0.000 1.000 80 V CB 1.300 33.118 31.823 -0.008 0.000 1.248 80 V HN 0.384 nan 8.190 nan 0.000 0.429 81 E N 0.174 120.352 120.200 -0.036 0.000 2.222 81 E HA 0.374 4.726 4.350 0.003 0.000 0.272 81 E C -0.150 176.411 176.600 -0.065 0.000 0.982 81 E CA -0.281 56.081 56.400 -0.063 0.000 0.842 81 E CB 1.586 31.221 29.700 -0.108 0.000 1.144 81 E HN 0.598 nan 8.360 nan 0.000 0.397 82 Q N 1.505 121.266 119.800 -0.066 0.000 3.081 82 Q HA 0.400 4.742 4.340 0.003 0.000 0.219 82 Q C -0.687 175.302 176.000 -0.018 0.000 1.169 82 Q CA -0.234 55.562 55.803 -0.011 0.000 0.309 82 Q CB 0.493 29.249 28.738 0.029 0.000 5.821 82 Q HN 0.725 nan 8.270 nan 0.000 0.320 83 Y N -1.325 118.994 120.300 0.033 0.000 1.916 83 Y HA 0.229 4.781 4.550 0.003 0.000 0.309 83 Y C -1.582 174.346 175.900 0.046 0.000 1.182 83 Y CA -0.564 57.558 58.100 0.037 0.000 1.772 83 Y CB 0.363 38.817 38.460 -0.010 0.000 1.264 83 Y HN 0.454 nan 8.280 nan 0.000 0.373 84 A N 6.064 129.044 122.820 0.267 0.000 2.664 84 A HA 0.655 4.977 4.320 0.003 0.000 0.338 84 A C -0.678 177.034 177.584 0.213 0.000 1.280 84 A CA -0.504 51.643 52.037 0.182 0.000 0.809 84 A CB 0.134 19.203 19.000 0.115 0.000 1.114 84 A HN 0.556 nan 8.150 nan 0.000 0.479 85 L N 1.904 123.273 121.223 0.242 0.000 2.456 85 L HA 0.339 4.681 4.340 0.003 0.000 0.272 85 L C 1.235 178.255 176.870 0.249 0.000 1.189 85 L CA -0.276 54.734 54.840 0.284 0.000 0.846 85 L CB 0.531 42.728 42.059 0.230 0.000 1.111 85 L HN 0.733 nan 8.230 nan 0.000 0.475 86 T N -1.846 112.838 114.554 0.215 0.000 2.881 86 T HA 0.314 4.666 4.350 0.003 0.000 0.278 86 T C 1.453 176.292 174.700 0.232 0.000 0.982 86 T CA -0.919 61.267 62.100 0.142 0.000 0.989 86 T CB 1.401 70.320 68.868 0.085 0.000 1.058 86 T HN 0.349 nan 8.240 nan 0.000 0.529 87 I N 0.351 121.074 120.570 0.254 0.000 2.315 87 I HA -0.167 4.005 4.170 0.003 0.000 0.251 87 I C 2.622 178.846 176.117 0.178 0.000 1.125 87 I CA 1.492 62.937 61.300 0.241 0.000 1.392 87 I CB -1.222 36.927 38.000 0.248 0.000 1.065 87 I HN 0.677 nan 8.210 nan 0.000 0.424 88 Q N 0.498 120.410 119.800 0.187 0.000 2.096 88 Q HA -0.077 4.265 4.340 0.003 0.000 0.197 88 Q C 1.971 178.101 176.000 0.216 0.000 0.964 88 Q CA 1.032 56.941 55.803 0.176 0.000 0.838 88 Q CB -0.283 28.551 28.738 0.160 0.000 0.906 88 Q HN 0.628 nan 8.270 nan 0.000 0.444 89 N N -0.443 118.413 118.700 0.260 0.000 2.043 89 N HA -0.159 4.583 4.740 0.003 0.000 0.193 89 N C 1.894 177.545 175.510 0.234 0.000 1.037 89 N CA 1.503 54.764 53.050 0.351 0.000 0.851 89 N CB -0.003 38.758 38.487 0.457 0.000 1.027 89 N HN -0.015 nan 8.380 nan 0.000 0.422 90 V N 1.879 121.879 119.914 0.142 0.000 2.287 90 V HA -0.226 3.896 4.120 0.003 0.000 0.248 90 V C 2.151 178.329 176.094 0.141 0.000 1.053 90 V CA 1.524 63.840 62.300 0.027 0.000 1.027 90 V CB -0.510 31.260 31.823 -0.088 0.000 0.646 90 V HN 0.310 nan 8.190 nan 0.000 0.447 91 I N 0.034 120.716 120.570 0.187 0.000 2.286 91 I HA -0.218 3.954 4.170 0.003 0.000 0.248 91 I C 2.178 178.407 176.117 0.186 0.000 1.115 91 I CA 1.485 62.913 61.300 0.213 0.000 1.392 91 I CB -0.453 37.631 38.000 0.140 0.000 1.065 91 I HN 0.324 nan 8.210 nan 0.000 0.418 92 D N 0.715 121.205 120.400 0.151 0.000 2.224 92 D HA -0.062 4.580 4.640 0.003 0.000 0.205 92 D C 2.244 178.572 176.300 0.046 0.000 0.965 92 D CA 1.102 55.162 54.000 0.100 0.000 0.852 92 D CB 0.059 40.928 40.800 0.115 0.000 0.947 92 D HN 0.358 nan 8.370 nan 0.000 0.494 93 I N -0.241 120.350 120.570 0.034 0.000 2.353 93 I HA -0.248 3.923 4.170 0.003 0.000 0.248 93 I C 1.929 178.030 176.117 -0.027 0.000 1.119 93 I CA 0.757 62.047 61.300 -0.018 0.000 1.417 93 I CB -0.097 37.820 38.000 -0.137 0.000 1.078 93 I HN -0.009 nan 8.210 nan 0.000 0.421 94 Y N 0.424 120.715 120.300 -0.015 0.000 2.352 94 Y HA -0.195 4.356 4.550 0.003 0.000 0.292 94 Y C 2.566 178.458 175.900 -0.014 0.000 1.136 94 Y CA 1.007 59.085 58.100 -0.037 0.000 1.227 94 Y CB -0.182 38.245 38.460 -0.055 0.000 0.991 94 Y HN 0.143 nan 8.280 nan 0.000 0.545 95 A N -0.933 121.991 122.820 0.175 0.000 1.898 95 A HA -0.195 4.127 4.320 0.003 0.000 0.214 95 A C 1.999 179.656 177.584 0.121 0.000 1.183 95 A CA 1.459 53.569 52.037 0.123 0.000 0.622 95 A CB -0.995 18.071 19.000 0.110 0.000 0.824 95 A HN 0.621 nan 8.150 nan 0.000 0.444 96 H N -1.056 118.014 119.070 -0.001 0.000 2.387 96 H HA -0.045 4.513 4.556 0.003 0.000 0.299 96 H C 1.598 176.916 175.328 -0.017 0.000 1.090 96 H CA 1.141 57.174 56.048 -0.024 0.000 1.332 96 H CB 0.145 29.870 29.762 -0.061 0.000 1.386 96 H HN 0.225 nan 8.280 nan 0.000 0.516 97 R N 1.424 121.852 120.500 -0.119 0.000 2.343 97 R HA 0.006 4.348 4.340 0.003 0.000 0.202 97 R C 0.225 176.482 176.300 -0.072 0.000 1.023 97 R CA 0.148 56.147 56.100 -0.168 0.000 1.084 97 R CB -0.535 29.699 30.300 -0.110 0.000 0.956 97 R HN 0.325 nan 8.270 nan 0.000 0.478 98 K N 0.219 120.601 120.400 -0.029 0.000 3.071 98 K HA -0.211 4.111 4.320 0.003 0.000 0.262 98 K C -0.747 175.860 176.600 0.011 0.000 0.977 98 K CA 0.654 56.941 56.287 -0.001 0.000 0.721 98 K CB -1.406 31.082 32.500 -0.020 0.000 1.293 98 K HN 0.281 nan 8.250 nan 0.000 0.475 99 I N 2.459 123.054 120.570 0.041 0.000 2.304 99 I HA 0.143 4.315 4.170 0.003 0.000 0.291 99 I C -1.376 174.751 176.117 0.017 0.000 1.018 99 I CA -2.194 59.128 61.300 0.038 0.000 1.260 99 I CB 0.661 38.717 38.000 0.094 0.000 1.390 99 I HN -0.020 nan 8.210 nan 0.000 0.475 100 P HA -0.024 nan 4.420 nan 0.000 0.263 100 P C -0.737 176.573 177.300 0.017 0.000 1.175 100 P CA 0.229 63.331 63.100 0.003 0.000 0.761 100 P CB 0.649 32.341 31.700 -0.014 0.000 0.794 101 K N 1.945 122.368 120.400 0.037 0.000 2.098 101 K HA 0.107 4.429 4.320 0.003 0.000 0.244 101 K C 1.159 177.847 176.600 0.147 0.000 1.014 101 K CA -0.494 55.847 56.287 0.091 0.000 0.917 101 K CB 0.180 32.728 32.500 0.080 0.000 1.072 101 K HN 0.325 nan 8.250 nan 0.000 0.477 102 Y N 2.016 122.396 120.300 0.134 0.000 2.256 102 Y HA -0.217 4.335 4.550 0.003 0.000 0.288 102 Y C 1.940 177.878 175.900 0.064 0.000 1.155 102 Y CA 1.637 59.810 58.100 0.121 0.000 1.203 102 Y CB 0.129 38.610 38.460 0.034 0.000 0.980 102 Y HN 0.486 nan 8.280 nan 0.000 0.530 103 R N -0.538 120.053 120.500 0.153 0.000 2.323 103 R HA -0.038 4.304 4.340 0.003 0.000 0.198 103 R C 0.381 176.675 176.300 -0.010 0.000 0.988 103 R CA 1.260 57.405 56.100 0.074 0.000 1.041 103 R CB -0.238 30.104 30.300 0.071 0.000 0.926 103 R HN 0.305 nan 8.270 nan 0.000 0.476 104 D N 0.025 120.396 120.400 -0.048 0.000 2.389 104 D HA 0.078 4.720 4.640 0.003 0.000 0.206 104 D C 1.141 177.351 176.300 -0.150 0.000 1.055 104 D CA 0.242 54.199 54.000 -0.071 0.000 0.856 104 D CB 0.459 41.234 40.800 -0.041 0.000 0.957 104 D HN 0.226 nan 8.370 nan 0.000 0.509 105 I N 0.058 120.462 120.570 -0.276 0.000 3.039 105 I HA -0.008 4.164 4.170 0.003 0.000 0.270 105 I C 0.751 176.517 176.117 -0.585 0.000 1.150 105 I CA 0.521 61.537 61.300 -0.473 0.000 1.448 105 I CB 0.107 37.686 38.000 -0.702 0.000 1.197 105 I HN -0.087 nan 8.210 nan 0.000 0.450 106 H N 1.551 120.423 119.070 -0.331 0.000 2.463 106 H HA 0.383 4.940 4.556 0.003 0.000 0.332 106 H C 0.049 175.319 175.328 -0.097 0.000 1.127 106 H CA -0.665 55.242 56.048 -0.235 0.000 1.238 106 H CB 1.123 30.680 29.762 -0.340 0.000 1.478 106 H HN 0.013 nan 8.280 nan 0.000 0.499 107 K N 0.931 121.377 120.400 0.078 0.000 2.188 107 K HA 0.132 4.454 4.320 0.003 0.000 0.246 107 K C 0.311 176.978 176.600 0.111 0.000 1.026 107 K CA -0.068 56.260 56.287 0.068 0.000 0.871 107 K CB 0.530 33.065 32.500 0.059 0.000 1.042 107 K HN 0.378 nan 8.250 nan 0.000 0.509 108 S N 0.949 116.706 115.700 0.095 0.000 2.565 108 S HA 0.411 4.882 4.470 0.003 0.000 0.290 108 S C -2.447 172.230 174.600 0.127 0.000 1.150 108 S CA -0.862 57.409 58.200 0.117 0.000 1.058 108 S CB 1.051 64.305 63.200 0.090 0.000 1.032 108 S HN 0.475 nan 8.310 nan 0.000 0.510 109 P HA -0.131 nan 4.420 nan 0.000 0.014 109 P C -2.102 175.295 177.300 0.162 0.000 0.818 109 P CA 0.390 63.581 63.100 0.152 0.000 1.035 109 P CB -0.641 31.119 31.700 0.100 0.000 1.909 110 Y N 2.870 123.234 120.300 0.107 0.000 2.477 110 Y HA 0.416 4.968 4.550 0.003 0.000 0.349 110 Y C 0.364 176.241 175.900 -0.038 0.000 0.977 110 Y CA -0.426 57.711 58.100 0.062 0.000 1.214 110 Y CB 0.816 39.365 38.460 0.148 0.000 1.124 110 Y HN -0.059 nan 8.280 nan 0.000 0.521 111 V N 8.456 128.098 119.914 -0.453 0.000 2.406 111 V HA 0.208 4.330 4.120 0.003 0.000 0.272 111 V C -0.051 175.762 176.094 -0.469 0.000 1.043 111 V CA -0.486 61.597 62.300 -0.362 0.000 0.915 111 V CB 0.819 32.516 31.823 -0.210 0.000 0.988 111 V HN 0.586 nan 8.190 nan 0.000 0.466 112 I N 5.789 126.074 120.570 -0.476 0.000 2.328 112 I HA 0.316 4.488 4.170 0.003 0.000 0.287 112 I C -0.353 175.679 176.117 -0.142 0.000 1.012 112 I CA -0.191 60.866 61.300 -0.405 0.000 1.195 112 I CB 0.994 38.518 38.000 -0.794 0.000 1.350 112 I HN 0.540 nan 8.210 nan 0.000 0.464 113 F N 8.069 127.939 119.950 -0.133 0.000 2.404 113 F HA 0.390 4.919 4.527 0.003 0.000 0.359 113 F C -0.029 175.777 175.800 0.009 0.000 1.134 113 F CA -0.495 57.474 58.000 -0.051 0.000 1.160 113 F CB 0.532 39.498 39.000 -0.056 0.000 1.186 113 F HN 0.084 nan 8.300 nan 0.000 0.526 114 V N 7.420 127.133 119.914 -0.335 0.000 2.408 114 V HA 0.083 4.205 4.120 0.003 0.000 0.267 114 V C 0.120 176.049 176.094 -0.275 0.000 1.047 114 V CA -0.764 61.438 62.300 -0.164 0.000 0.937 114 V CB 0.909 32.675 31.823 -0.095 0.000 0.999 114 V HN 0.500 nan 8.190 nan 0.000 0.472 115 V N 5.180 125.075 119.914 -0.030 0.000 2.229 115 V HA 0.117 4.239 4.120 0.003 0.000 0.245 115 V C 0.525 176.519 176.094 -0.167 0.000 1.243 115 V CA -0.011 62.289 62.300 0.000 0.000 1.176 115 V CB -0.333 31.550 31.823 0.100 0.000 1.323 115 V HN 0.888 nan 8.190 nan 0.000 0.499 116 N N 4.034 122.612 118.700 -0.204 0.000 2.439 116 N HA 0.452 5.194 4.740 0.003 0.000 0.249 116 N C -0.558 174.810 175.510 -0.237 0.000 1.003 116 N CA -0.211 52.721 53.050 -0.197 0.000 0.942 116 N CB 0.992 39.383 38.487 -0.160 0.000 1.115 116 N HN 0.624 nan 8.380 nan 0.000 0.505 127 T N 2.602 116.986 114.554 -0.283 0.000 2.680 127 T HA -0.138 4.214 4.350 0.003 0.000 0.268 127 T C 1.662 176.041 174.700 -0.535 0.000 1.033 127 T CA 2.185 64.051 62.100 -0.391 0.000 1.152 127 T CB -0.492 68.177 68.868 -0.332 0.000 0.859 127 T HN 0.324 nan 8.240 nan 0.000 0.452 128 V N 1.155 120.702 119.914 -0.611 0.000 2.626 128 V HA -0.142 3.980 4.120 0.003 0.000 0.252 128 V C 2.642 178.274 176.094 -0.769 0.000 1.067 128 V CA 1.801 63.627 62.300 -0.789 0.000 1.081 128 V CB -1.047 30.093 31.823 -1.139 0.000 0.686 128 V HN 0.536 nan 8.190 nan 0.000 0.468 129 T N 0.093 114.314 114.554 -0.554 0.000 2.821 129 T HA -0.089 4.263 4.350 0.003 0.000 0.267 129 T C 1.877 176.487 174.700 -0.150 0.000 1.046 129 T CA 1.249 63.190 62.100 -0.264 0.000 1.139 129 T CB -0.158 68.630 68.868 -0.132 0.000 0.871 129 T HN 0.306 nan 8.240 nan 0.000 0.454 130 L N 0.531 121.620 121.223 -0.224 0.000 2.072 130 L HA -0.035 4.307 4.340 0.003 0.000 0.205 130 L C 2.872 179.641 176.870 -0.169 0.000 1.079 130 L CA 1.258 56.001 54.840 -0.162 0.000 0.752 130 L CB -0.605 41.295 42.059 -0.266 0.000 0.906 130 L HN 0.268 nan 8.230 nan 0.000 0.436 131 A N -0.861 121.764 122.820 -0.325 0.000 1.883 131 A HA -0.297 4.025 4.320 0.003 0.000 0.217 131 A C 1.934 179.555 177.584 0.063 0.000 1.186 131 A CA 1.876 53.827 52.037 -0.144 0.000 0.624 131 A CB -1.077 17.790 19.000 -0.223 0.000 0.822 131 A HN 0.596 nan 8.150 nan 0.000 0.444 132 H N -0.999 118.034 119.070 -0.061 0.000 2.353 132 H HA -0.032 4.526 4.556 0.003 0.000 0.300 132 H C 2.580 177.936 175.328 0.047 0.000 1.090 132 H CA 0.666 56.712 56.048 -0.002 0.000 1.327 132 H CB 0.021 29.777 29.762 -0.011 0.000 1.383 132 H HN 0.583 nan 8.280 nan 0.000 0.508 133 A N 1.264 124.191 122.820 0.178 0.000 1.835 133 A HA -0.163 4.159 4.320 0.003 0.000 0.215 133 A C 2.399 180.087 177.584 0.174 0.000 1.199 133 A CA 1.262 53.398 52.037 0.165 0.000 0.615 133 A CB -0.996 18.091 19.000 0.144 0.000 0.838 133 A HN 0.284 nan 8.150 nan 0.000 0.444 134 L N -1.052 120.256 121.223 0.142 0.000 2.089 134 L HA -0.276 4.066 4.340 0.003 0.000 0.213 134 L C 2.922 179.888 176.870 0.159 0.000 1.079 134 L CA 1.694 56.625 54.840 0.152 0.000 0.758 134 L CB -0.574 41.630 42.059 0.241 0.000 0.891 134 L HN 0.384 nan 8.230 nan 0.000 0.433 135 R N 0.314 120.914 120.500 0.167 0.000 2.061 135 R HA -0.117 4.225 4.340 0.003 0.000 0.230 135 R C 2.008 178.386 176.300 0.130 0.000 1.140 135 R CA 2.092 58.276 56.100 0.141 0.000 0.940 135 R CB -0.484 29.898 30.300 0.137 0.000 0.839 135 R HN 0.421 nan 8.270 nan 0.000 0.429 136 V N -0.887 119.114 119.914 0.145 0.000 3.633 136 V HA 0.097 4.219 4.120 0.003 0.000 0.283 136 V C 0.782 176.979 176.094 0.172 0.000 1.305 136 V CA -0.131 62.265 62.300 0.159 0.000 1.153 136 V CB -1.136 30.781 31.823 0.157 0.000 0.950 136 V HN 0.209 nan 8.190 nan 0.000 0.432 137 H N 1.090 120.199 119.070 0.066 0.000 3.058 137 H HA 0.062 4.620 4.556 0.003 0.000 0.347 137 H C 1.569 176.916 175.328 0.032 0.000 1.087 137 H CA 1.150 57.222 56.048 0.041 0.000 1.375 137 H CB 0.800 30.551 29.762 -0.018 0.000 1.312 137 H HN 0.300 nan 8.280 nan 0.000 0.607 138 Q N 2.035 121.541 119.800 -0.490 0.000 1.948 138 Q HA -0.139 4.203 4.340 0.003 0.000 0.205 138 Q C 0.639 176.602 176.000 -0.061 0.000 0.992 138 Q CA 1.931 57.596 55.803 -0.229 0.000 0.849 138 Q CB -0.126 28.437 28.738 -0.292 0.000 0.918 138 Q HN 0.795 nan 8.270 nan 0.000 0.421 139 D N -0.190 120.264 120.400 0.090 0.000 2.434 139 D HA 0.066 4.708 4.640 0.003 0.000 0.232 139 D C 0.807 177.097 176.300 -0.017 0.000 1.166 139 D CA 0.093 54.134 54.000 0.069 0.000 0.830 139 D CB 0.319 41.175 40.800 0.093 0.000 0.960 139 D HN 0.083 nan 8.370 nan 0.000 0.497 140 L N -0.399 120.826 121.223 0.005 0.000 2.993 140 L HA 0.188 4.529 4.340 0.003 0.000 0.264 140 L C 1.987 178.760 176.870 -0.161 0.000 1.154 140 L CA 0.225 54.995 54.840 -0.118 0.000 0.972 140 L CB 0.154 42.123 42.059 -0.149 0.000 1.373 140 L HN -0.037 nan 8.230 nan 0.000 0.564 141 L N 0.220 121.352 121.223 -0.151 0.000 2.127 141 L HA -0.223 4.119 4.340 0.003 0.000 0.211 141 L C 2.420 179.089 176.870 -0.335 0.000 1.089 141 L CA 1.417 56.174 54.840 -0.138 0.000 0.757 141 L CB -0.531 41.493 42.059 -0.058 0.000 0.899 141 L HN 0.411 nan 8.230 nan 0.000 0.434 142 R N -1.122 118.908 120.500 -0.783 0.000 2.293 142 R HA -0.143 4.199 4.340 0.003 0.000 0.219 142 R C 1.595 177.554 176.300 -0.568 0.000 1.091 142 R CA 1.080 56.502 56.100 -1.129 0.000 1.004 142 R CB -0.591 28.858 30.300 -1.417 0.000 0.865 142 R HN 0.460 nan 8.270 nan 0.000 0.469 143 H N 0.445 119.399 119.070 -0.192 0.000 2.562 143 H HA 0.022 4.579 4.556 0.003 0.000 0.267 143 H C 0.163 175.499 175.328 0.013 0.000 0.959 143 H CA 0.453 56.492 56.048 -0.015 0.000 1.204 143 H CB 0.025 29.818 29.762 0.051 0.000 1.430 143 H HN 0.219 nan 8.280 nan 0.000 0.545 144 D N 0.647 121.087 120.400 0.066 0.000 2.686 144 D HA -0.187 4.455 4.640 0.003 0.000 0.235 144 D C -0.505 175.836 176.300 0.069 0.000 1.160 144 D CA 0.047 54.084 54.000 0.062 0.000 0.645 144 D CB -1.441 39.395 40.800 0.060 0.000 1.039 144 D HN 0.076 nan 8.370 nan 0.000 0.423 145 L N 0.718 121.977 121.223 0.061 0.000 2.540 145 L HA 0.080 4.422 4.340 0.003 0.000 0.276 145 L C 1.087 177.968 176.870 0.019 0.000 1.212 145 L CA 1.170 55.997 54.840 -0.022 0.000 0.893 145 L CB 0.373 42.420 42.059 -0.020 0.000 1.138 145 L HN 0.077 nan 8.230 nan 0.000 0.491 146 R N 5.626 126.124 120.500 -0.005 0.000 2.275 146 R HA 0.563 4.905 4.340 0.003 0.000 0.326 146 R C -0.931 175.530 176.300 0.270 0.000 0.973 146 R CA -0.393 55.772 56.100 0.109 0.000 0.854 146 R CB 0.967 31.272 30.300 0.008 0.000 1.156 146 R HN 0.513 nan 8.270 nan 0.000 0.487 147 I N 4.026 124.799 120.570 0.339 0.000 2.433 147 I HA 0.345 4.517 4.170 0.003 0.000 0.292 147 I C -0.828 175.391 176.117 0.171 0.000 1.001 147 I CA -1.172 60.326 61.300 0.330 0.000 1.119 147 I CB 1.848 40.043 38.000 0.324 0.000 1.289 147 I HN 0.298 nan 8.210 nan 0.000 0.438 148 L N 7.408 128.598 121.223 -0.056 0.000 2.341 148 L HA 0.571 4.913 4.340 0.003 0.000 0.278 148 L C -0.887 175.924 176.870 -0.099 0.000 1.005 148 L CA -0.420 54.199 54.840 -0.369 0.000 0.818 148 L CB 1.896 43.375 42.059 -0.967 0.000 1.259 148 L HN 0.318 nan 8.230 nan 0.000 0.418 149 V N 6.856 126.708 119.914 -0.104 0.000 2.266 149 V HA 0.368 4.490 4.120 0.003 0.000 0.271 149 V C 0.134 176.172 176.094 -0.093 0.000 1.032 149 V CA -0.374 61.889 62.300 -0.062 0.000 0.806 149 V CB 0.887 32.635 31.823 -0.126 0.000 1.052 149 V HN 0.579 nan 8.190 nan 0.000 0.449 150 I N 3.563 124.078 120.570 -0.092 0.000 2.421 150 I HA 0.169 4.341 4.170 0.003 0.000 0.291 150 I C 0.338 176.388 176.117 -0.110 0.000 1.089 150 I CA 0.156 61.394 61.300 -0.103 0.000 1.354 150 I CB 0.596 38.532 38.000 -0.106 0.000 1.413 150 I HN 0.463 nan 8.210 nan 0.000 0.513 151 D N 7.556 127.895 120.400 -0.103 0.000 2.365 151 D HA 0.138 4.780 4.640 0.003 0.000 0.237 151 D C 0.156 176.377 176.300 -0.131 0.000 1.190 151 D CA -0.098 53.842 54.000 -0.100 0.000 0.867 151 D CB 1.033 41.797 40.800 -0.060 0.000 1.050 151 D HN 0.264 nan 8.370 nan 0.000 0.491 152 L N 3.240 124.369 121.223 -0.157 0.000 2.857 152 L HA 0.196 4.538 4.340 0.003 0.000 0.249 152 L C 0.018 176.853 176.870 -0.058 0.000 1.172 152 L CA 0.000 54.698 54.840 -0.237 0.000 0.980 152 L CB -0.211 41.669 42.059 -0.298 0.000 1.299 152 L HN 0.385 nan 8.230 nan 0.000 0.535 153 D N 0.300 120.684 120.400 -0.025 0.000 2.295 153 D HA 0.180 4.822 4.640 0.003 0.000 0.248 153 D C -1.654 174.693 176.300 0.080 0.000 1.154 153 D CA -1.974 52.045 54.000 0.031 0.000 0.857 153 D CB 2.131 42.923 40.800 -0.013 0.000 1.117 153 D HN -0.072 nan 8.370 nan 0.000 0.468 154 P HA -0.158 nan 4.420 nan 0.000 0.216 154 P C 0.892 178.258 177.300 0.110 0.000 1.150 154 P CA 1.254 64.445 63.100 0.153 0.000 0.843 154 P CB 0.309 32.096 31.700 0.146 0.000 0.787 155 Q N -1.222 118.629 119.800 0.084 0.000 2.364 155 Q HA 0.129 4.471 4.340 0.003 0.000 0.207 155 Q C 1.166 177.202 176.000 0.059 0.000 0.970 155 Q CA 1.020 56.865 55.803 0.070 0.000 0.888 155 Q CB -0.921 27.852 28.738 0.058 0.000 0.951 155 Q HN 0.167 nan 8.270 nan 0.000 0.469 156 A N -0.768 122.084 122.820 0.053 0.000 2.860 156 A HA -0.311 4.011 4.320 0.003 0.000 0.267 156 A C 1.582 179.199 177.584 0.056 0.000 1.421 156 A CA 0.753 52.818 52.037 0.048 0.000 0.831 156 A CB -2.237 16.794 19.000 0.052 0.000 1.041 156 A HN 0.339 nan 8.150 nan 0.000 0.623 157 S N -0.052 115.677 115.700 0.050 0.000 2.389 157 S HA -0.263 4.209 4.470 0.003 0.000 0.229 157 S C 2.122 176.802 174.600 0.132 0.000 1.048 157 S CA 1.914 60.155 58.200 0.069 0.000 1.117 157 S CB -0.489 62.735 63.200 0.040 0.000 1.020 157 S HN 0.983 nan 8.310 nan 0.000 0.430 158 S N 1.085 116.838 115.700 0.089 0.000 2.365 158 S HA -0.140 4.332 4.470 0.003 0.000 0.225 158 S C 2.115 176.862 174.600 0.245 0.000 1.039 158 S CA 1.625 59.890 58.200 0.109 0.000 1.033 158 S CB -0.979 62.186 63.200 -0.059 0.000 0.887 158 S HN 0.628 nan 8.310 nan 0.000 0.447 159 T N 2.615 117.244 114.554 0.125 0.000 2.795 159 T HA -0.179 4.173 4.350 0.003 0.000 0.266 159 T C 1.020 175.803 174.700 0.138 0.000 1.056 159 T CA 1.249 63.416 62.100 0.111 0.000 1.141 159 T CB -0.628 68.277 68.868 0.063 0.000 0.840 159 T HN 0.465 nan 8.240 nan 0.000 0.493 160 M N 0.226 119.914 119.600 0.146 0.000 2.915 160 M HA 0.217 4.699 4.480 0.003 0.000 0.206 160 M C 0.027 176.174 176.300 -0.255 0.000 1.271 160 M CA 0.574 55.851 55.300 -0.038 0.000 1.122 160 M CB -0.479 32.045 32.600 -0.127 0.000 1.655 160 M HN 0.132 nan 8.290 nan 0.000 0.434 161 F N -0.224 119.732 119.950 0.010 0.000 2.915 161 F HA 0.494 5.023 4.527 0.003 0.000 0.347 161 F C 0.377 176.207 175.800 0.049 0.000 1.104 161 F CA -0.260 57.759 58.000 0.032 0.000 1.126 161 F CB 0.667 39.671 39.000 0.008 0.000 1.145 161 F HN 0.072 nan 8.300 nan 0.000 0.541 170 S N -0.802 114.908 115.700 0.016 0.000 2.513 170 S HA 0.792 5.263 4.470 0.003 0.000 0.299 170 S C 0.054 174.666 174.600 0.020 0.000 1.087 170 S CA -0.735 57.475 58.200 0.017 0.000 1.012 170 S CB 1.559 64.767 63.200 0.015 0.000 1.044 170 S HN 0.665 nan 8.310 nan 0.000 0.485 171 I N 1.594 122.178 120.570 0.023 0.000 3.418 171 I HA 0.293 4.465 4.170 0.003 0.000 0.279 171 I C 0.767 176.898 176.117 0.024 0.000 1.143 171 I CA -0.527 60.789 61.300 0.025 0.000 0.983 171 I CB 0.328 38.345 38.000 0.029 0.000 1.558 171 I HN 0.711 nan 8.210 nan 0.000 0.766 172 L N -0.574 120.664 121.223 0.024 0.000 2.481 172 L HA 0.191 4.533 4.340 0.003 0.000 0.253 172 L C -0.004 176.880 176.870 0.024 0.000 1.071 172 L CA 0.020 54.874 54.840 0.023 0.000 1.189 172 L CB 0.233 42.305 42.059 0.021 0.000 2.356 172 L HN 0.391 nan 8.230 nan 0.000 0.545 173 E N 2.600 122.813 120.200 0.023 0.000 1.993 173 E HA 0.216 4.568 4.350 0.003 0.000 0.271 173 E C -0.024 176.586 176.600 0.016 0.000 1.008 173 E CA -0.165 56.247 56.400 0.020 0.000 0.814 173 E CB 0.667 30.379 29.700 0.020 0.000 1.098 173 E HN 0.235 nan 8.360 nan 0.000 0.407 174 T N 0.417 114.981 114.554 0.018 0.000 2.849 174 T HA 0.460 4.812 4.350 0.003 0.000 0.284 174 T C 1.357 176.046 174.700 -0.018 0.000 1.004 174 T CA -0.197 61.905 62.100 0.004 0.000 1.021 174 T CB 1.663 70.543 68.868 0.020 0.000 1.013 174 T HN 0.309 nan 8.240 nan 0.000 0.527 175 A N 1.102 123.883 122.820 -0.064 0.000 1.902 175 A HA 0.199 4.520 4.320 0.003 0.000 0.217 175 A C 2.650 180.168 177.584 -0.110 0.000 1.181 175 A CA 1.723 53.701 52.037 -0.099 0.000 0.623 175 A CB -1.551 17.352 19.000 -0.162 0.000 0.818 175 A HN 1.239 nan 8.150 nan 0.000 0.443 176 A N -0.613 122.107 122.820 -0.166 0.000 1.902 176 A HA -0.230 4.092 4.320 0.003 0.000 0.217 176 A C 2.134 179.807 177.584 0.149 0.000 1.181 176 A CA 1.781 53.770 52.037 -0.079 0.000 0.623 176 A CB -0.560 18.434 19.000 -0.010 0.000 0.818 176 A HN 0.665 nan 8.150 nan 0.000 0.443 177 Q N -0.729 119.123 119.800 0.086 0.000 2.046 177 Q HA -0.006 4.336 4.340 0.003 0.000 0.200 177 Q C 2.446 178.470 176.000 0.040 0.000 0.975 177 Q CA 1.254 57.096 55.803 0.065 0.000 0.836 177 Q CB -0.401 28.362 28.738 0.041 0.000 0.896 177 Q HN 0.659 nan 8.270 nan 0.000 0.428 178 A N 0.910 123.749 122.820 0.031 0.000 1.940 178 A HA -0.225 4.097 4.320 0.003 0.000 0.219 178 A C 2.068 179.681 177.584 0.047 0.000 1.176 178 A CA 1.624 53.678 52.037 0.028 0.000 0.631 178 A CB -0.561 18.449 19.000 0.018 0.000 0.814 178 A HN 0.315 nan 8.150 nan 0.000 0.446 179 M N -0.805 118.846 119.600 0.084 0.000 2.159 179 M HA -0.065 4.417 4.480 0.003 0.000 0.263 179 M C 1.944 178.313 176.300 0.115 0.000 1.063 179 M CA 1.270 56.653 55.300 0.139 0.000 1.110 179 M CB -0.407 32.354 32.600 0.267 0.000 1.374 179 M HN 0.340 nan 8.290 nan 0.000 0.411 180 L N -0.091 121.178 121.223 0.077 0.000 2.240 180 L HA -0.110 4.232 4.340 0.003 0.000 0.211 180 L C 1.307 178.134 176.870 -0.071 0.000 1.106 180 L CA 0.468 55.273 54.840 -0.058 0.000 0.793 180 L CB -0.565 41.392 42.059 -0.171 0.000 0.927 180 L HN 0.342 nan 8.230 nan 0.000 0.446 181 N N 0.367 119.046 118.700 -0.035 0.000 2.370 181 N HA -0.079 4.663 4.740 0.003 0.000 0.198 181 N C 0.268 175.788 175.510 0.017 0.000 1.156 181 N CA 0.122 53.162 53.050 -0.017 0.000 0.839 181 N CB -0.391 38.088 38.487 -0.013 0.000 0.989 181 N HN 0.156 nan 8.380 nan 0.000 0.468 182 N N 1.246 119.962 118.700 0.026 0.000 2.698 182 N HA -0.193 4.549 4.740 0.003 0.000 0.258 182 N C -0.475 175.054 175.510 0.032 0.000 0.978 182 N CA 0.356 53.426 53.050 0.034 0.000 0.777 182 N CB -1.157 37.350 38.487 0.034 0.000 0.907 182 N HN 0.387 nan 8.380 nan 0.000 0.543 183 L N -0.065 121.177 121.223 0.031 0.000 2.468 183 L HA 0.150 4.492 4.340 0.003 0.000 0.253 183 L C 1.260 178.149 176.870 0.033 0.000 1.237 183 L CA -0.031 54.827 54.840 0.031 0.000 0.823 183 L CB 0.237 42.314 42.059 0.030 0.000 1.124 183 L HN 0.316 nan 8.230 nan 0.000 0.504 184 D N -0.107 120.312 120.400 0.032 0.000 2.326 184 D HA 0.296 4.938 4.640 0.003 0.000 0.248 184 D C 0.535 176.857 176.300 0.037 0.000 1.001 184 D CA -0.347 53.673 54.000 0.032 0.000 0.961 184 D CB 1.890 42.707 40.800 0.028 0.000 1.183 184 D HN 0.521 nan 8.370 nan 0.000 0.502 185 A N 1.192 124.035 122.820 0.038 0.000 1.903 185 A HA -0.308 4.014 4.320 0.003 0.000 0.219 185 A C 1.875 179.486 177.584 0.044 0.000 1.191 185 A CA 2.065 54.129 52.037 0.044 0.000 0.638 185 A CB -0.762 18.262 19.000 0.040 0.000 0.823 185 A HN 0.668 nan 8.150 nan 0.000 0.451 186 E N -0.392 119.829 120.200 0.035 0.000 2.051 186 E HA -0.090 4.262 4.350 0.003 0.000 0.192 186 E C 2.064 178.686 176.600 0.036 0.000 0.991 186 E CA 1.710 58.129 56.400 0.033 0.000 0.799 186 E CB -1.096 28.620 29.700 0.026 0.000 0.748 186 E HN 0.582 nan 8.360 nan 0.000 0.449 187 T N 1.383 115.957 114.554 0.034 0.000 2.684 187 T HA -0.144 4.208 4.350 0.003 0.000 0.267 187 T C 1.922 176.647 174.700 0.040 0.000 1.036 187 T CA 1.242 63.363 62.100 0.034 0.000 1.148 187 T CB -0.417 68.469 68.868 0.030 0.000 0.863 187 T HN 0.037 nan 8.240 nan 0.000 0.436 188 L N 0.299 121.550 121.223 0.046 0.000 2.042 188 L HA -0.100 4.242 4.340 0.003 0.000 0.210 188 L C 2.831 179.743 176.870 0.070 0.000 1.076 188 L CA 1.396 56.268 54.840 0.055 0.000 0.749 188 L CB -0.482 41.614 42.059 0.062 0.000 0.893 188 L HN 0.159 nan 8.230 nan 0.000 0.432 189 R N 0.811 121.354 120.500 0.071 0.000 2.075 189 R HA -0.179 4.163 4.340 0.003 0.000 0.230 189 R C 1.791 178.129 176.300 0.063 0.000 1.140 189 R CA 1.787 57.932 56.100 0.076 0.000 0.928 189 R CB 0.039 30.372 30.300 0.057 0.000 0.834 189 R HN 0.129 nan 8.270 nan 0.000 0.429 190 K N -0.241 120.188 120.400 0.047 0.000 2.404 190 K HA 0.092 4.414 4.320 0.003 0.000 0.194 190 K C 0.895 177.519 176.600 0.039 0.000 1.023 190 K CA 0.591 56.902 56.287 0.041 0.000 1.094 190 K CB 0.643 33.162 32.500 0.032 0.000 0.841 190 K HN 0.360 nan 8.250 nan 0.000 0.523 191 E N -1.143 119.081 120.200 0.041 0.000 2.717 191 E HA 0.060 4.412 4.350 0.003 0.000 0.204 191 E C 1.337 177.959 176.600 0.037 0.000 0.911 191 E CA 0.184 56.606 56.400 0.036 0.000 1.370 191 E CB 0.465 30.184 29.700 0.030 0.000 1.315 191 E HN -0.070 nan 8.360 nan 0.000 0.643 192 V N 2.309 122.246 119.914 0.039 0.000 2.331 192 V HA -0.044 4.078 4.120 0.003 0.000 0.242 192 V C 1.218 177.335 176.094 0.037 0.000 1.034 192 V CA 0.681 63.001 62.300 0.034 0.000 1.027 192 V CB -0.073 31.768 31.823 0.030 0.000 0.667 192 V HN 0.210 nan 8.190 nan 0.000 0.457 193 I N 2.070 122.671 120.570 0.052 0.000 2.683 193 I HA 0.107 4.279 4.170 0.003 0.000 0.286 193 I C 0.420 176.575 176.117 0.063 0.000 1.175 193 I CA 0.699 62.035 61.300 0.060 0.000 1.429 193 I CB -0.252 37.817 38.000 0.114 0.000 1.371 193 I HN 0.242 nan 8.210 nan 0.000 0.569 194 R N 7.425 127.958 120.500 0.056 0.000 2.562 194 R HA 0.522 4.864 4.340 0.003 0.000 0.298 194 R C -2.387 173.958 176.300 0.076 0.000 0.961 194 R CA -1.888 54.249 56.100 0.061 0.000 0.881 194 R CB 2.011 32.343 30.300 0.054 0.000 1.159 194 R HN 0.371 nan 8.270 nan 0.000 0.450 195 P HA 0.185 nan 4.420 nan 0.000 0.276 195 P C -0.298 177.060 177.300 0.097 0.000 1.252 195 P CA -0.166 62.985 63.100 0.086 0.000 0.802 195 P CB 1.309 33.050 31.700 0.070 0.000 1.035 196 T N -0.948 113.673 114.554 0.111 0.000 2.633 196 T HA 0.379 4.731 4.350 0.003 0.000 0.262 196 T C 1.431 176.191 174.700 0.099 0.000 0.920 196 T CA -0.786 61.409 62.100 0.157 0.000 1.062 196 T CB 0.171 69.210 68.868 0.285 0.000 1.390 196 T HN 0.367 nan 8.240 nan 0.000 0.549 197 I N -0.077 120.564 120.570 0.118 0.000 3.001 197 I HA 0.321 4.493 4.170 0.003 0.000 0.268 197 I C -0.067 175.932 176.117 -0.197 0.000 1.267 197 I CA 0.482 61.803 61.300 0.036 0.000 1.472 197 I CB -0.062 37.999 38.000 0.102 0.000 1.089 197 I HN 0.018 nan 8.210 nan 0.000 0.468 198 V N 4.335 124.073 119.914 -0.292 0.000 2.305 198 V HA 0.268 4.390 4.120 0.003 0.000 0.275 198 V C -1.107 174.841 176.094 -0.244 0.000 1.020 198 V CA -1.238 60.792 62.300 -0.450 0.000 0.811 198 V CB 1.040 32.535 31.823 -0.547 0.000 1.031 198 V HN 0.042 nan 8.190 nan 0.000 0.439 199 P HA -0.231 nan 4.420 nan 0.000 0.220 199 P C 1.531 178.816 177.300 -0.024 0.000 1.155 199 P CA 2.062 65.080 63.100 -0.136 0.000 0.880 199 P CB 0.282 31.890 31.700 -0.154 0.000 0.790 200 G N -0.563 108.228 108.800 -0.015 0.000 2.484 200 G HA2 -0.005 3.956 3.960 0.003 0.000 0.218 200 G HA3 -0.005 3.956 3.960 0.003 0.000 0.218 200 G C 0.558 175.541 174.900 0.138 0.000 1.130 200 G CA 0.115 45.252 45.100 0.062 0.000 0.784 200 G HN 0.260 nan 8.290 nan 0.000 0.543 201 V N 2.102 122.103 119.914 0.146 0.000 2.333 201 V HA 0.280 4.402 4.120 0.003 0.000 0.274 201 V C -0.796 175.395 176.094 0.161 0.000 1.028 201 V CA -0.876 61.537 62.300 0.189 0.000 0.851 201 V CB 1.309 33.291 31.823 0.265 0.000 1.000 201 V HN 0.163 nan 8.190 nan 0.000 0.456 202 D N 3.265 123.755 120.400 0.150 0.000 2.268 202 D HA 0.681 5.323 4.640 0.003 0.000 0.249 202 D C -0.835 175.463 176.300 -0.002 0.000 1.008 202 D CA -0.247 53.815 54.000 0.102 0.000 0.939 202 D CB 2.939 43.851 40.800 0.186 0.000 1.170 202 D HN 0.280 nan 8.370 nan 0.000 0.468 203 V N 1.488 121.405 119.914 0.005 0.000 2.760 203 V HA 0.366 4.488 4.120 0.003 0.000 0.309 203 V C -0.114 175.967 176.094 -0.022 0.000 1.077 203 V CA -0.773 61.509 62.300 -0.030 0.000 0.910 203 V CB 2.314 34.131 31.823 -0.010 0.000 1.008 203 V HN 0.418 nan 8.190 nan 0.000 0.424 204 I N 6.863 127.405 120.570 -0.048 0.000 2.306 204 I HA 0.318 4.490 4.170 0.003 0.000 0.288 204 I C -1.997 174.101 176.117 -0.032 0.000 1.036 204 I CA -1.847 59.431 61.300 -0.036 0.000 1.221 204 I CB 2.092 40.059 38.000 -0.055 0.000 1.385 204 I HN 0.448 nan 8.210 nan 0.000 0.472 205 P HA 0.098 nan 4.420 nan 0.000 0.270 205 P C -0.716 176.578 177.300 -0.010 0.000 1.227 205 P CA -0.106 62.995 63.100 0.003 0.000 0.788 205 P CB 1.324 33.037 31.700 0.021 0.000 0.926 206 A N 0.648 123.470 122.820 0.004 0.000 2.387 206 A HA 0.729 5.051 4.320 0.003 0.000 0.298 206 A C -0.337 177.272 177.584 0.042 0.000 1.165 206 A CA -0.492 51.550 52.037 0.009 0.000 0.814 206 A CB 1.390 20.393 19.000 0.005 0.000 1.357 206 A HN 0.589 nan 8.150 nan 0.000 0.443 207 S N -1.497 114.245 115.700 0.071 0.000 2.638 207 S HA 0.467 4.939 4.470 0.003 0.000 0.274 207 S C 0.051 174.726 174.600 0.126 0.000 1.157 207 S CA -0.198 58.054 58.200 0.088 0.000 0.826 207 S CB 1.254 64.506 63.200 0.087 0.000 1.139 207 S HN 1.334 nan 8.310 nan 0.000 0.474 208 I N 1.834 122.481 120.570 0.128 0.000 3.251 208 I HA 0.176 4.348 4.170 0.003 0.000 0.277 208 I C 1.350 177.625 176.117 0.263 0.000 1.268 208 I CA 1.238 62.640 61.300 0.171 0.000 1.449 208 I CB -0.305 37.782 38.000 0.146 0.000 1.083 208 I HN 0.651 nan 8.210 nan 0.000 0.464 209 D N 0.869 121.398 120.400 0.216 0.000 2.123 209 D HA -0.154 4.488 4.640 0.003 0.000 0.200 209 D C 1.560 178.074 176.300 0.356 0.000 0.976 209 D CA 1.067 55.220 54.000 0.255 0.000 0.831 209 D CB -0.089 40.789 40.800 0.129 0.000 0.974 209 D HN 0.339 nan 8.370 nan 0.000 0.469 210 D N 0.152 120.727 120.400 0.292 0.000 2.239 210 D HA -0.144 4.498 4.640 0.003 0.000 0.202 210 D C 2.006 178.526 176.300 0.367 0.000 0.993 210 D CA 1.132 55.355 54.000 0.371 0.000 0.874 210 D CB -0.504 40.506 40.800 0.351 0.000 0.922 210 D HN 0.286 nan 8.370 nan 0.000 0.464 211 G N 0.075 109.029 108.800 0.257 0.000 2.440 211 G HA2 -0.259 3.703 3.960 0.003 0.000 0.218 211 G HA3 -0.259 3.703 3.960 0.003 0.000 0.218 211 G C 1.434 176.281 174.900 -0.088 0.000 1.154 211 G CA 0.286 45.407 45.100 0.035 0.000 0.767 211 G HN 0.205 nan 8.290 nan 0.000 0.552 212 F N 0.692 120.689 119.950 0.078 0.000 2.134 212 F HA -0.062 4.467 4.527 0.003 0.000 0.299 212 F C 2.902 178.761 175.800 0.099 0.000 1.097 212 F CA 0.828 58.871 58.000 0.072 0.000 1.264 212 F CB -0.746 38.298 39.000 0.073 0.000 1.001 212 F HN -0.034 nan 8.300 nan 0.000 0.479 213 V N 0.243 120.353 119.914 0.327 0.000 2.282 213 V HA -0.376 3.746 4.120 0.003 0.000 0.249 213 V C 2.600 178.878 176.094 0.306 0.000 1.057 213 V CA 1.912 64.417 62.300 0.342 0.000 1.032 213 V CB -1.539 30.561 31.823 0.461 0.000 0.645 213 V HN 0.387 nan 8.190 nan 0.000 0.447 214 A N -0.097 122.761 122.820 0.065 0.000 1.858 214 A HA -0.220 4.102 4.320 0.003 0.000 0.216 214 A C 2.380 179.947 177.584 -0.028 0.000 1.190 214 A CA 2.147 54.045 52.037 -0.232 0.000 0.617 214 A CB -0.934 17.569 19.000 -0.828 0.000 0.827 214 A HN 0.523 nan 8.150 nan 0.000 0.443 215 S N -1.004 114.662 115.700 -0.056 0.000 2.512 215 S HA -0.171 4.301 4.470 0.003 0.000 0.253 215 S C 1.402 176.034 174.600 0.052 0.000 0.984 215 S CA 1.579 59.763 58.200 -0.027 0.000 0.962 215 S CB -0.173 62.980 63.200 -0.078 0.000 0.747 215 S HN 0.744 nan 8.310 nan 0.000 0.525 216 Q N -1.272 118.598 119.800 0.117 0.000 2.023 216 Q HA 0.093 4.435 4.340 0.003 0.000 0.211 216 Q C 0.893 176.984 176.000 0.152 0.000 0.787 216 Q CA -0.417 55.457 55.803 0.119 0.000 1.035 216 Q CB 0.012 28.817 28.738 0.112 0.000 1.221 216 Q HN 0.634 nan 8.270 nan 0.000 0.443 217 W N 1.512 122.820 121.300 0.014 0.000 2.298 217 W HA -0.328 4.334 4.660 0.003 0.000 0.328 217 W C 1.685 178.220 176.519 0.026 0.000 1.259 217 W CA 2.371 59.739 57.345 0.039 0.000 1.251 217 W CB -0.133 29.345 29.460 0.031 0.000 1.161 217 W HN 0.332 nan 8.180 nan 0.000 0.466 218 R N 0.523 121.057 120.500 0.055 0.000 2.094 218 R HA -0.260 4.082 4.340 0.003 0.000 0.239 218 R C 2.167 178.385 176.300 -0.137 0.000 1.137 218 R CA 2.601 58.650 56.100 -0.085 0.000 0.943 218 R CB -0.670 29.629 30.300 -0.002 0.000 0.850 218 R HN 0.073 nan 8.270 nan 0.000 0.433 219 E N 0.403 120.565 120.200 -0.064 0.000 2.065 219 E HA -0.236 4.115 4.350 0.003 0.000 0.201 219 E C 1.958 178.505 176.600 -0.088 0.000 1.016 219 E CA 2.026 58.394 56.400 -0.054 0.000 0.818 219 E CB -0.279 29.417 29.700 -0.007 0.000 0.749 219 E HN 0.361 nan 8.360 nan 0.000 0.453 220 L N -0.242 120.917 121.223 -0.108 0.000 2.083 220 L HA -0.166 4.176 4.340 0.003 0.000 0.209 220 L C 2.278 179.046 176.870 -0.170 0.000 1.083 220 L CA 0.607 55.397 54.840 -0.083 0.000 0.752 220 L CB -0.302 41.696 42.059 -0.102 0.000 0.899 220 L HN 0.091 nan 8.230 nan 0.000 0.433 221 V N -0.263 119.421 119.914 -0.384 0.000 2.427 221 V HA -0.238 3.884 4.120 0.003 0.000 0.248 221 V C 2.307 178.288 176.094 -0.187 0.000 1.051 221 V CA 1.626 63.702 62.300 -0.373 0.000 1.048 221 V CB -0.514 31.016 31.823 -0.490 0.000 0.666 221 V HN 0.485 nan 8.190 nan 0.000 0.456 222 E N -0.114 119.991 120.200 -0.158 0.000 2.204 222 E HA -0.237 4.115 4.350 0.003 0.000 0.194 222 E C 2.097 178.633 176.600 -0.106 0.000 0.989 222 E CA 1.232 57.567 56.400 -0.109 0.000 0.824 222 E CB 0.091 29.737 29.700 -0.089 0.000 0.756 222 E HN 0.771 nan 8.360 nan 0.000 0.477 223 E N 0.475 120.600 120.200 -0.126 0.000 2.038 223 E HA -0.114 4.238 4.350 0.003 0.000 0.190 223 E C 2.003 178.449 176.600 -0.257 0.000 0.967 223 E CA 0.437 56.717 56.400 -0.201 0.000 0.816 223 E CB 0.104 29.655 29.700 -0.247 0.000 0.784 223 E HN 0.279 nan 8.360 nan 0.000 0.456 224 H N -0.418 118.594 119.070 -0.098 0.000 2.470 224 H HA 0.114 4.672 4.556 0.003 0.000 0.289 224 H C 0.460 175.740 175.328 -0.080 0.000 1.033 224 H CA 0.768 56.766 56.048 -0.083 0.000 1.331 224 H CB 0.498 30.203 29.762 -0.093 0.000 1.414 224 H HN 0.147 nan 8.280 nan 0.000 0.545 225 L N 3.057 124.279 121.223 -0.002 0.000 2.556 225 L HA 0.253 4.595 4.340 0.003 0.000 0.243 225 L C -2.388 174.456 176.870 -0.044 0.000 1.331 225 L CA -1.772 53.054 54.840 -0.023 0.000 0.927 225 L CB 1.640 43.675 42.059 -0.040 0.000 1.219 225 L HN -0.114 nan 8.230 nan 0.000 0.490 226 P HA -0.051 nan 4.420 nan 0.000 0.265 226 P C 1.013 178.294 177.300 -0.032 0.000 1.187 226 P CA 1.077 64.150 63.100 -0.044 0.000 0.766 226 P CB 1.012 32.688 31.700 -0.039 0.000 0.820 227 G N 1.187 109.967 108.800 -0.034 0.000 2.200 227 G HA2 -0.252 3.710 3.960 0.003 0.000 0.268 227 G HA3 -0.252 3.710 3.960 0.003 0.000 0.268 227 G C 0.337 175.225 174.900 -0.020 0.000 0.986 227 G CA 0.125 45.211 45.100 -0.024 0.000 0.677 227 G HN 0.623 nan 8.290 nan 0.000 0.532 228 Q N -0.071 119.713 119.800 -0.027 0.000 2.306 228 Q HA 0.281 4.623 4.340 0.003 0.000 0.241 228 Q C 0.317 176.303 176.000 -0.024 0.000 0.948 228 Q CA -0.432 55.361 55.803 -0.016 0.000 0.886 228 Q CB 0.889 29.617 28.738 -0.017 0.000 1.227 228 Q HN 0.526 nan 8.270 nan 0.000 0.457 229 N N 0.837 119.538 118.700 0.001 0.000 2.408 229 N HA -0.013 4.729 4.740 0.003 0.000 0.257 229 N C 1.185 176.696 175.510 0.002 0.000 1.064 229 N CA -0.048 52.998 53.050 -0.005 0.000 0.952 229 N CB 0.563 39.071 38.487 0.034 0.000 1.093 229 N HN 0.429 nan 8.380 nan 0.000 0.490 230 Q N 2.553 122.292 119.800 -0.100 0.000 2.376 230 Q HA -0.234 4.108 4.340 0.003 0.000 0.211 230 Q C 0.049 176.119 176.000 0.117 0.000 0.986 230 Q CA 1.492 57.283 55.803 -0.021 0.000 0.886 230 Q CB -0.234 28.378 28.738 -0.211 0.000 0.927 230 Q HN 0.778 nan 8.270 nan 0.000 0.457 231 Y N -0.043 120.385 120.300 0.214 0.000 2.555 231 Y HA 0.278 4.830 4.550 0.003 0.000 0.259 231 Y C 0.678 176.641 175.900 0.105 0.000 1.179 231 Y CA -0.443 57.743 58.100 0.144 0.000 1.230 231 Y CB 0.818 39.326 38.460 0.079 0.000 1.146 231 Y HN 0.180 nan 8.280 nan 0.000 0.526 232 E N -0.386 119.949 120.200 0.226 0.000 2.601 232 E HA 0.065 4.417 4.350 0.003 0.000 0.219 232 E C 1.337 178.024 176.600 0.144 0.000 0.964 232 E CA 0.038 56.529 56.400 0.152 0.000 1.050 232 E CB 0.517 30.282 29.700 0.109 0.000 1.068 232 E HN 0.336 nan 8.360 nan 0.000 0.496 233 I N 1.405 122.096 120.570 0.201 0.000 2.179 233 I HA -0.276 3.896 4.170 0.003 0.000 0.242 233 I C 2.405 178.615 176.117 0.155 0.000 1.088 233 I CA 1.306 62.727 61.300 0.202 0.000 1.357 233 I CB -1.076 37.132 38.000 0.347 0.000 1.051 233 I HN 0.268 nan 8.210 nan 0.000 0.409 234 L N 0.299 121.608 121.223 0.144 0.000 2.043 234 L HA -0.251 4.091 4.340 0.003 0.000 0.212 234 L C 2.888 179.793 176.870 0.057 0.000 1.075 234 L CA 1.620 56.505 54.840 0.075 0.000 0.752 234 L CB -0.277 41.808 42.059 0.043 0.000 0.891 234 L HN 0.230 nan 8.230 nan 0.000 0.432 235 R N -0.390 120.147 120.500 0.062 0.000 2.115 235 R HA -0.105 4.237 4.340 0.003 0.000 0.226 235 R C 2.283 178.612 176.300 0.049 0.000 1.100 235 R CA 1.081 57.209 56.100 0.045 0.000 0.980 235 R CB -0.325 30.000 30.300 0.041 0.000 0.875 235 R HN 0.400 nan 8.270 nan 0.000 0.445 236 R N -0.160 120.377 120.500 0.061 0.000 2.112 236 R HA 0.083 4.425 4.340 0.003 0.000 0.216 236 R C 1.194 177.527 176.300 0.055 0.000 1.080 236 R CA 0.953 57.087 56.100 0.056 0.000 0.996 236 R CB 0.106 30.441 30.300 0.058 0.000 0.902 236 R HN 0.299 nan 8.270 nan 0.000 0.449 237 N N -0.772 117.967 118.700 0.065 0.000 2.373 237 N HA 0.110 4.852 4.740 0.003 0.000 0.181 237 N C 1.095 176.636 175.510 0.052 0.000 1.082 237 N CA 0.281 53.367 53.050 0.060 0.000 0.885 237 N CB 0.681 39.211 38.487 0.073 0.000 0.977 237 N HN 0.171 nan 8.380 nan 0.000 0.462 238 I N -0.573 120.025 120.570 0.047 0.000 3.685 238 I HA 0.060 4.232 4.170 0.003 0.000 0.258 238 I C 1.551 177.692 176.117 0.040 0.000 1.135 238 I CA -0.071 61.251 61.300 0.037 0.000 1.436 238 I CB 0.175 38.185 38.000 0.017 0.000 1.670 238 I HN -0.085 nan 8.210 nan 0.000 0.424 239 I N 1.731 122.320 120.570 0.031 0.000 2.091 239 I HA -0.344 3.828 4.170 0.003 0.000 0.239 239 I C 1.864 178.012 176.117 0.052 0.000 1.061 239 I CA 1.812 63.132 61.300 0.034 0.000 1.317 239 I CB -0.328 37.682 38.000 0.017 0.000 1.031 239 I HN 0.297 nan 8.210 nan 0.000 0.401 240 D N 0.361 120.789 120.400 0.047 0.000 2.264 240 D HA -0.107 4.535 4.640 0.003 0.000 0.208 240 D C 2.167 178.499 176.300 0.054 0.000 0.966 240 D CA 0.800 54.829 54.000 0.049 0.000 0.864 240 D CB -0.079 40.746 40.800 0.041 0.000 0.933 240 D HN 0.301 nan 8.370 nan 0.000 0.499 241 R N 0.032 120.565 120.500 0.056 0.000 2.275 241 R HA 0.023 4.365 4.340 0.003 0.000 0.199 241 R C 1.504 177.848 176.300 0.073 0.000 0.989 241 R CA 0.426 56.561 56.100 0.057 0.000 1.016 241 R CB 0.543 30.874 30.300 0.052 0.000 0.918 241 R HN 0.183 nan 8.270 nan 0.000 0.473 242 V N -4.484 115.489 119.914 0.098 0.000 3.252 242 V HA 0.416 4.538 4.120 0.003 0.000 0.320 242 V C 1.671 177.864 176.094 0.166 0.000 1.459 242 V CA 0.333 62.722 62.300 0.149 0.000 1.095 242 V CB 0.606 32.567 31.823 0.231 0.000 0.997 242 V HN 0.032 nan 8.190 nan 0.000 0.469 243 A N 1.011 123.899 122.820 0.114 0.000 1.903 243 A HA -0.226 4.096 4.320 0.003 0.000 0.219 243 A C 1.459 179.098 177.584 0.090 0.000 1.191 243 A CA 2.392 54.491 52.037 0.104 0.000 0.638 243 A CB -0.677 18.367 19.000 0.073 0.000 0.823 243 A HN 0.614 nan 8.150 nan 0.000 0.451 244 D N 0.115 120.549 120.400 0.057 0.000 3.008 244 D HA 0.144 4.785 4.640 0.003 0.000 0.242 244 D C -0.302 175.988 176.300 -0.017 0.000 1.222 244 D CA 0.263 54.279 54.000 0.027 0.000 0.883 244 D CB 0.080 40.891 40.800 0.017 0.000 1.110 244 D HN 0.491 nan 8.370 nan 0.000 0.455 245 D N -0.722 119.656 120.400 -0.037 0.000 2.368 245 D HA -0.015 4.626 4.640 0.003 0.000 0.305 245 D C -0.290 175.687 176.300 -0.538 0.000 1.143 245 D CA 0.002 53.843 54.000 -0.265 0.000 0.847 245 D CB 0.977 41.595 40.800 -0.303 0.000 1.357 245 D HN 0.154 nan 8.370 nan 0.000 0.526 246 Y N 1.193 121.517 120.300 0.040 0.000 2.457 246 Y HA 0.234 4.787 4.550 0.004 0.000 0.343 246 Y C 0.839 176.756 175.900 0.027 0.000 0.994 246 Y CA -0.884 57.238 58.100 0.036 0.000 1.031 246 Y CB 1.963 40.454 38.460 0.052 0.000 1.246 246 Y HN -0.347 nan 8.280 nan 0.000 0.449 247 D N 2.084 122.542 120.400 0.098 0.000 2.137 247 D HA -0.016 4.626 4.640 0.003 0.000 0.202 247 D C -0.196 176.059 176.300 -0.076 0.000 0.970 247 D CA 1.568 55.516 54.000 -0.088 0.000 0.837 247 D CB 0.385 40.919 40.800 -0.445 0.000 0.981 247 D HN 0.295 nan 8.370 nan 0.000 0.475 248 F N -0.036 119.957 119.950 0.072 0.000 2.563 248 F HA 0.506 5.035 4.527 0.004 0.000 0.316 248 F C -0.108 175.659 175.800 -0.054 0.000 1.076 248 F CA -1.068 56.908 58.000 -0.040 0.000 0.921 248 F CB 2.468 41.420 39.000 -0.081 0.000 1.209 248 F HN -0.403 nan 8.300 nan 0.000 0.462 249 I N 3.258 123.824 120.570 -0.007 0.000 2.497 249 I HA 0.257 4.429 4.170 0.003 0.000 0.284 249 I C -1.157 174.817 176.117 -0.238 0.000 1.060 249 I CA -0.370 60.877 61.300 -0.088 0.000 1.071 249 I CB 1.526 39.482 38.000 -0.073 0.000 1.216 249 I HN 0.396 nan 8.210 nan 0.000 0.442 250 F N 6.214 126.108 119.950 -0.092 0.000 2.377 250 F HA 0.569 5.098 4.527 0.003 0.000 0.328 250 F C 0.308 176.008 175.800 -0.166 0.000 1.094 250 F CA -0.431 57.490 58.000 -0.131 0.000 1.093 250 F CB 1.328 40.244 39.000 -0.141 0.000 1.214 250 F HN 0.159 nan 8.300 nan 0.000 0.518 251 I N 1.850 122.402 120.570 -0.030 0.000 2.466 251 I HA 0.248 4.420 4.170 0.003 0.000 0.289 251 I C -1.355 174.570 176.117 -0.320 0.000 1.026 251 I CA -0.637 60.563 61.300 -0.167 0.000 1.078 251 I CB 1.846 39.749 38.000 -0.161 0.000 1.249 251 I HN 0.414 nan 8.210 nan 0.000 0.429 252 D N 4.209 124.460 120.400 -0.249 0.000 2.308 252 D HA 0.648 5.290 4.640 0.003 0.000 0.242 252 D C -0.964 175.209 176.300 -0.211 0.000 1.059 252 D CA 0.171 54.019 54.000 -0.252 0.000 0.830 252 D CB 1.871 42.571 40.800 -0.167 0.000 1.161 252 D HN 0.423 nan 8.370 nan 0.000 0.494 253 T N 0.357 114.779 114.554 -0.219 0.000 2.889 253 T HA 0.657 5.009 4.350 0.003 0.000 0.315 253 T C 0.374 175.022 174.700 -0.087 0.000 1.291 253 T CA -1.008 61.039 62.100 -0.090 0.000 1.028 253 T CB 1.656 70.529 68.868 0.008 0.000 1.235 253 T HN 0.276 nan 8.240 nan 0.000 0.491 254 G N 1.123 109.877 108.800 -0.077 0.000 2.588 254 G HA2 0.481 4.442 3.960 0.003 0.000 0.278 254 G HA3 0.481 4.442 3.960 0.003 0.000 0.278 254 G C -2.034 172.712 174.900 -0.257 0.000 1.307 254 G CA -1.060 43.935 45.100 -0.175 0.000 1.016 254 G HN 0.458 nan 8.290 nan 0.000 0.503 255 P HA -0.023 nan 4.420 nan 0.000 0.196 255 P C 1.671 178.782 177.300 -0.316 0.000 1.065 255 P CA 1.385 64.335 63.100 -0.249 0.000 0.803 255 P CB -0.142 31.502 31.700 -0.093 0.000 0.673 256 H N -0.313 118.800 119.070 0.071 0.000 2.330 256 H HA -0.202 4.356 4.556 0.003 0.000 0.278 256 H C 0.929 176.251 175.328 -0.010 0.000 1.141 256 H CA 0.789 56.849 56.048 0.020 0.000 1.145 256 H CB -1.971 27.786 29.762 -0.007 0.000 1.363 256 H HN 0.054 nan 8.280 nan 0.000 0.468 257 L N 2.199 123.360 121.223 -0.103 0.000 2.685 257 L HA -0.173 4.169 4.340 0.003 0.000 0.305 257 L C 0.977 177.796 176.870 -0.084 0.000 1.258 257 L CA 1.228 56.004 54.840 -0.107 0.000 0.876 257 L CB 0.232 42.219 42.059 -0.120 0.000 1.124 257 L HN 0.392 nan 8.230 nan 0.000 0.507 258 D N 2.763 123.090 120.400 -0.121 0.000 3.239 258 D HA 0.108 4.750 4.640 0.003 0.000 0.265 258 D C -1.090 175.158 176.300 -0.088 0.000 1.442 258 D CA 0.508 54.456 54.000 -0.087 0.000 1.178 258 D CB -0.185 40.587 40.800 -0.046 0.000 1.198 258 D HN 0.343 nan 8.370 nan 0.000 0.366 259 P HA -0.185 nan 4.420 nan 0.000 0.218 259 P C 1.536 178.762 177.300 -0.124 0.000 1.152 259 P CA 1.391 64.424 63.100 -0.111 0.000 0.857 259 P CB -0.232 31.206 31.700 -0.437 0.000 0.787 260 F N -0.996 118.767 119.950 -0.312 0.000 2.128 260 F HA -0.106 4.423 4.527 0.004 0.000 0.295 260 F C 2.683 178.429 175.800 -0.090 0.000 1.100 260 F CA -0.202 57.645 58.000 -0.254 0.000 1.260 260 F CB -0.702 38.179 39.000 -0.198 0.000 1.009 260 F HN -0.172 nan 8.300 nan 0.000 0.476 261 L N 0.666 121.976 121.223 0.144 0.000 1.989 261 L HA -0.234 4.108 4.340 0.003 0.000 0.211 261 L C 2.343 179.214 176.870 0.001 0.000 1.071 261 L CA 1.677 56.604 54.840 0.145 0.000 0.749 261 L CB -1.144 40.952 42.059 0.062 0.000 0.890 261 L HN 0.152 nan 8.230 nan 0.000 0.431 262 L N -0.339 120.813 121.223 -0.119 0.000 2.012 262 L HA -0.272 4.070 4.340 0.003 0.000 0.210 262 L C 2.400 179.197 176.870 -0.121 0.000 1.073 262 L CA 1.674 56.344 54.840 -0.282 0.000 0.748 262 L CB -1.362 40.286 42.059 -0.685 0.000 0.891 262 L HN 0.439 nan 8.230 nan 0.000 0.431 263 N N 0.029 118.750 118.700 0.035 0.000 2.120 263 N HA -0.132 4.609 4.740 0.003 0.000 0.188 263 N C 1.796 177.346 175.510 0.066 0.000 1.024 263 N CA 1.467 54.574 53.050 0.095 0.000 0.852 263 N CB -0.110 38.425 38.487 0.079 0.000 1.003 263 N HN 0.379 nan 8.380 nan 0.000 0.424 264 G N 1.918 110.788 108.800 0.117 0.000 2.480 264 G HA2 -0.187 3.775 3.960 0.003 0.000 0.216 264 G HA3 -0.187 3.775 3.960 0.003 0.000 0.216 264 G C 1.715 176.680 174.900 0.109 0.000 1.200 264 G CA 0.384 45.645 45.100 0.268 0.000 0.782 264 G HN 0.216 nan 8.290 nan 0.000 0.554 265 L N 0.805 121.884 121.223 -0.240 0.000 2.127 265 L HA -0.121 4.221 4.340 0.003 0.000 0.211 265 L C 3.254 180.010 176.870 -0.191 0.000 1.089 265 L CA 0.990 55.578 54.840 -0.420 0.000 0.757 265 L CB -0.358 41.403 42.059 -0.497 0.000 0.899 265 L HN 0.343 nan 8.230 nan 0.000 0.434 266 A N -0.771 121.983 122.820 -0.109 0.000 2.209 266 A HA 0.170 4.492 4.320 0.003 0.000 0.212 266 A C 1.987 179.560 177.584 -0.018 0.000 1.158 266 A CA 1.329 53.337 52.037 -0.049 0.000 0.742 266 A CB -0.303 18.703 19.000 0.009 0.000 0.790 266 A HN 0.414 nan 8.150 nan 0.000 0.472 267 A N -1.295 121.516 122.820 -0.015 0.000 2.498 267 A HA 0.495 4.817 4.320 0.003 0.000 0.238 267 A C 0.736 178.294 177.584 -0.044 0.000 1.225 267 A CA 0.231 52.261 52.037 -0.011 0.000 0.978 267 A CB 0.253 19.261 19.000 0.013 0.000 1.142 267 A HN 0.242 nan 8.150 nan 0.000 0.552 268 S N 1.109 116.778 115.700 -0.052 0.000 2.578 268 S HA 0.402 4.874 4.470 0.003 0.000 0.283 268 S C -0.045 174.463 174.600 -0.154 0.000 1.195 268 S CA -0.078 58.063 58.200 -0.098 0.000 1.050 268 S CB 1.349 64.552 63.200 0.005 0.000 1.012 268 S HN 0.464 nan 8.310 nan 0.000 0.511 269 D N 0.168 120.403 120.400 -0.275 0.000 2.407 269 D HA 0.221 4.863 4.640 0.003 0.000 0.208 269 D C 0.006 176.165 176.300 -0.235 0.000 1.083 269 D CA -0.086 53.755 54.000 -0.264 0.000 0.844 269 D CB 0.366 40.971 40.800 -0.325 0.000 0.967 269 D HN 0.234 nan 8.370 nan 0.000 0.506 270 L N 0.981 122.050 121.223 -0.255 0.000 2.438 270 L HA 0.457 4.799 4.340 0.003 0.000 0.270 270 L C -1.824 175.035 176.870 -0.017 0.000 0.972 270 L CA -1.077 53.700 54.840 -0.104 0.000 0.831 270 L CB 2.245 44.257 42.059 -0.079 0.000 1.273 270 L HN -0.027 nan 8.230 nan 0.000 0.405 271 L N 5.683 126.930 121.223 0.040 0.000 2.257 271 L HA 0.440 4.782 4.340 0.003 0.000 0.290 271 L C -0.775 176.168 176.870 0.122 0.000 1.044 271 L CA 0.082 54.990 54.840 0.113 0.000 0.810 271 L CB 1.273 43.379 42.059 0.079 0.000 1.193 271 L HN 0.612 nan 8.230 nan 0.000 0.425 272 L N 5.094 126.405 121.223 0.147 0.000 2.277 272 L HA 0.472 4.814 4.340 0.003 0.000 0.284 272 L C -0.643 176.250 176.870 0.039 0.000 1.028 272 L CA -0.133 54.773 54.840 0.110 0.000 0.835 272 L CB 0.933 43.091 42.059 0.166 0.000 1.215 272 L HN 0.600 nan 8.230 nan 0.000 0.425 273 T N 6.264 120.787 114.554 -0.053 0.000 2.832 273 T HA 0.376 4.728 4.350 0.003 0.000 0.313 273 T C -2.564 171.830 174.700 -0.510 0.000 1.035 273 T CA -1.066 60.950 62.100 -0.138 0.000 0.950 273 T CB 0.878 69.782 68.868 0.059 0.000 0.984 273 T HN 0.429 nan 8.240 nan 0.000 0.486 274 P HA 0.302 nan 4.420 nan 0.000 0.293 274 P C -0.698 176.332 177.300 -0.450 0.000 1.300 274 P CA -0.473 62.015 63.100 -1.019 0.000 0.792 274 P CB 0.879 32.206 31.700 -0.621 0.000 0.925 275 T N 5.814 120.156 114.554 -0.353 0.000 2.767 275 T HA 0.391 4.743 4.350 0.003 0.000 0.284 275 T C -2.348 172.347 174.700 -0.008 0.000 0.973 275 T CA -1.577 60.492 62.100 -0.051 0.000 0.996 275 T CB 0.589 69.543 68.868 0.144 0.000 0.927 275 T HN 0.266 nan 8.240 nan 0.000 0.456 276 P HA 0.172 nan 4.420 nan 0.000 0.275 276 P C -1.655 175.644 177.300 -0.001 0.000 1.228 276 P CA -1.503 61.592 63.100 -0.009 0.000 0.786 276 P CB 0.498 32.191 31.700 -0.012 0.000 0.927 277 P HA -0.063 nan 4.420 nan 0.000 0.217 277 P C 0.120 177.176 177.300 -0.406 0.000 1.154 277 P CA 0.746 63.716 63.100 -0.218 0.000 0.841 277 P CB -0.205 31.346 31.700 -0.247 0.000 0.788 278 A N 2.090 124.660 122.820 -0.417 0.000 2.572 278 A HA -0.148 4.174 4.320 0.003 0.000 0.256 278 A C 1.793 179.342 177.584 -0.059 0.000 1.041 278 A CA 0.227 52.070 52.037 -0.323 0.000 0.790 278 A CB -0.475 18.453 19.000 -0.119 0.000 0.947 278 A HN 0.198 nan 8.150 nan 0.000 0.518 279 Q N 1.831 121.648 119.800 0.029 0.000 2.197 279 Q HA -0.197 4.145 4.340 0.003 0.000 0.211 279 Q C 1.837 177.966 176.000 0.215 0.000 0.993 279 Q CA 2.318 58.217 55.803 0.161 0.000 0.883 279 Q CB -0.083 28.760 28.738 0.175 0.000 0.916 279 Q HN 0.759 nan 8.270 nan 0.000 0.418 280 V N 0.459 120.458 119.914 0.140 0.000 2.535 280 V HA -0.177 3.945 4.120 0.003 0.000 0.246 280 V C 1.344 177.518 176.094 0.133 0.000 1.045 280 V CA 1.746 64.120 62.300 0.123 0.000 1.058 280 V CB -0.343 31.515 31.823 0.059 0.000 0.689 280 V HN 0.238 nan 8.190 nan 0.000 0.461 281 D N -0.129 120.333 120.400 0.103 0.000 2.219 281 D HA -0.160 4.482 4.640 0.003 0.000 0.205 281 D C 1.732 178.112 176.300 0.133 0.000 0.970 281 D CA 0.873 54.923 54.000 0.082 0.000 0.851 281 D CB -0.251 40.568 40.800 0.033 0.000 0.943 281 D HN 0.448 nan 8.370 nan 0.000 0.488 282 F N 0.733 120.707 119.950 0.039 0.000 2.186 282 F HA -0.173 4.356 4.527 0.003 0.000 0.299 282 F C 2.193 178.036 175.800 0.071 0.000 1.090 282 F CA 1.310 59.340 58.000 0.049 0.000 1.307 282 F CB -0.223 38.807 39.000 0.050 0.000 1.019 282 F HN 0.078 nan 8.300 nan 0.000 0.489 283 H N -0.328 118.682 119.070 -0.100 0.000 2.326 283 H HA -0.087 4.471 4.556 0.003 0.000 0.301 283 H C 2.244 177.477 175.328 -0.160 0.000 1.081 283 H CA 1.815 57.749 56.048 -0.191 0.000 1.334 283 H CB -0.310 29.430 29.762 -0.038 0.000 1.385 283 H HN 0.275 nan 8.280 nan 0.000 0.504 284 S N -0.255 115.530 115.700 0.141 0.000 2.353 284 S HA -0.148 4.324 4.470 0.003 0.000 0.222 284 S C 2.212 176.836 174.600 0.040 0.000 1.035 284 S CA 1.893 60.155 58.200 0.103 0.000 1.025 284 S CB -0.471 62.770 63.200 0.068 0.000 0.902 284 S HN 0.554 nan 8.310 nan 0.000 0.440 285 T N 2.899 117.445 114.554 -0.014 0.000 2.759 285 T HA -0.034 4.318 4.350 0.003 0.000 0.269 285 T C 1.714 176.403 174.700 -0.019 0.000 1.042 285 T CA 1.016 63.113 62.100 -0.005 0.000 1.140 285 T CB -0.422 68.448 68.868 0.004 0.000 0.864 285 T HN 0.246 nan 8.240 nan 0.000 0.455 286 L N 0.121 121.228 121.223 -0.194 0.000 2.027 286 L HA -0.051 4.291 4.340 0.003 0.000 0.206 286 L C 2.708 179.480 176.870 -0.164 0.000 1.074 286 L CA 1.132 55.809 54.840 -0.271 0.000 0.745 286 L CB -0.440 41.311 42.059 -0.514 0.000 0.898 286 L HN 0.128 nan 8.230 nan 0.000 0.433 287 K N -0.110 120.213 120.400 -0.128 0.000 2.044 287 K HA -0.268 4.053 4.320 0.003 0.000 0.210 287 K C 2.074 178.679 176.600 0.009 0.000 1.049 287 K CA 1.761 58.022 56.287 -0.043 0.000 0.927 287 K CB -0.592 31.946 32.500 0.064 0.000 0.713 287 K HN 0.201 nan 8.250 nan 0.000 0.443 288 Y N 0.499 120.760 120.300 -0.064 0.000 2.145 288 Y HA -0.158 4.393 4.550 0.003 0.000 0.286 288 Y C 1.640 177.502 175.900 -0.063 0.000 1.145 288 Y CA 1.677 59.750 58.100 -0.046 0.000 1.148 288 Y CB -0.094 38.351 38.460 -0.024 0.000 0.981 288 Y HN -0.009 nan 8.280 nan 0.000 0.507 289 L N -0.838 120.439 121.223 0.089 0.000 1.989 289 L HA -0.276 4.066 4.340 0.003 0.000 0.211 289 L C 2.486 179.279 176.870 -0.129 0.000 1.071 289 L CA 2.116 56.946 54.840 -0.018 0.000 0.749 289 L CB -1.164 40.866 42.059 -0.049 0.000 0.890 289 L HN 0.216 nan 8.230 nan 0.000 0.431 290 T N -1.111 113.366 114.554 -0.128 0.000 3.202 290 T HA -0.163 4.189 4.350 0.003 0.000 0.267 290 T C 1.621 176.233 174.700 -0.147 0.000 1.183 290 T CA 0.964 62.985 62.100 -0.132 0.000 1.055 290 T CB -0.262 68.534 68.868 -0.121 0.000 0.898 290 T HN 0.146 nan 8.240 nan 0.000 0.555 291 R N -0.872 119.504 120.500 -0.207 0.000 2.476 291 R HA 0.466 4.808 4.340 0.003 0.000 0.276 291 R C 1.907 178.044 176.300 -0.272 0.000 0.941 291 R CA -0.029 55.930 56.100 -0.236 0.000 1.088 291 R CB 0.034 30.166 30.300 -0.281 0.000 1.216 291 R HN 0.367 nan 8.270 nan 0.000 0.533 292 L N 0.464 121.523 121.223 -0.272 0.000 2.056 292 L HA -0.011 4.331 4.340 0.003 0.000 0.207 292 L C -0.853 175.903 176.870 -0.190 0.000 1.078 292 L CA 1.214 55.902 54.840 -0.253 0.000 0.749 292 L CB -1.074 40.862 42.059 -0.206 0.000 0.901 292 L HN 0.094 nan 8.230 nan 0.000 0.433 293 P HA -0.211 nan 4.420 nan 0.000 0.216 293 P C 1.291 178.519 177.300 -0.121 0.000 1.157 293 P CA 1.463 64.492 63.100 -0.119 0.000 0.880 293 P CB 0.042 31.683 31.700 -0.099 0.000 0.791 294 E N -1.251 118.874 120.200 -0.126 0.000 2.058 294 E HA -0.175 4.177 4.350 0.003 0.000 0.194 294 E C 2.045 178.563 176.600 -0.137 0.000 0.997 294 E CA 1.180 57.510 56.400 -0.116 0.000 0.801 294 E CB -0.514 29.119 29.700 -0.111 0.000 0.746 294 E HN 0.167 nan 8.360 nan 0.000 0.450 295 M N 0.498 119.991 119.600 -0.177 0.000 2.065 295 M HA -0.174 4.308 4.480 0.003 0.000 0.259 295 M C 2.499 178.677 176.300 -0.204 0.000 1.069 295 M CA 1.473 56.647 55.300 -0.211 0.000 1.110 295 M CB -0.991 31.455 32.600 -0.257 0.000 1.328 295 M HN 0.176 nan 8.290 nan 0.000 0.405 296 L N -0.434 120.678 121.223 -0.185 0.000 2.261 296 L HA -0.200 4.142 4.340 0.003 0.000 0.216 296 L C 2.351 179.149 176.870 -0.118 0.000 1.114 296 L CA 0.934 55.680 54.840 -0.157 0.000 0.777 296 L CB -0.500 41.476 42.059 -0.138 0.000 0.910 296 L HN 0.422 nan 8.230 nan 0.000 0.440 297 E N -0.436 119.699 120.200 -0.108 0.000 2.076 297 E HA -0.187 4.165 4.350 0.003 0.000 0.190 297 E C 2.187 178.748 176.600 -0.065 0.000 0.979 297 E CA 0.657 57.012 56.400 -0.076 0.000 0.807 297 E CB 0.041 29.701 29.700 -0.066 0.000 0.761 297 E HN 0.545 nan 8.360 nan 0.000 0.454 298 Q N 0.512 120.260 119.800 -0.088 0.000 2.112 298 Q HA -0.183 4.159 4.340 0.003 0.000 0.206 298 Q C 2.299 178.274 176.000 -0.042 0.000 0.987 298 Q CA 1.090 56.854 55.803 -0.065 0.000 0.858 298 Q CB -0.205 28.460 28.738 -0.122 0.000 0.905 298 Q HN 0.323 nan 8.270 nan 0.000 0.420 299 L N 0.578 121.737 121.223 -0.107 0.000 2.265 299 L HA -0.192 4.150 4.340 0.003 0.000 0.215 299 L C 2.015 178.891 176.870 0.010 0.000 1.117 299 L CA 0.958 55.768 54.840 -0.051 0.000 0.782 299 L CB -0.265 41.732 42.059 -0.104 0.000 0.914 299 L HN 0.282 nan 8.230 nan 0.000 0.441 300 E N -0.142 120.053 120.200 -0.010 0.000 2.086 300 E HA -0.153 4.199 4.350 0.003 0.000 0.190 300 E C 1.924 178.537 176.600 0.021 0.000 0.975 300 E CA 0.693 57.094 56.400 0.001 0.000 0.813 300 E CB 0.072 29.763 29.700 -0.015 0.000 0.768 300 E HN 0.529 nan 8.360 nan 0.000 0.457 301 E N 0.866 121.082 120.200 0.027 0.000 2.204 301 E HA -0.177 4.175 4.350 0.003 0.000 0.194 301 E C 1.524 178.161 176.600 0.063 0.000 0.989 301 E CA 0.684 57.107 56.400 0.038 0.000 0.824 301 E CB 0.071 29.793 29.700 0.036 0.000 0.756 301 E HN 0.053 nan 8.360 nan 0.000 0.477 302 E N -0.427 119.836 120.200 0.105 0.000 2.502 302 E HA 0.007 4.359 4.350 0.003 0.000 0.194 302 E C 0.911 177.566 176.600 0.092 0.000 1.062 302 E CA 0.616 57.095 56.400 0.131 0.000 0.867 302 E CB 0.092 29.964 29.700 0.286 0.000 0.888 302 E HN 0.318 nan 8.360 nan 0.000 0.510 303 G N -0.037 108.803 108.800 0.067 0.000 2.179 303 G HA2 -0.285 3.676 3.960 0.003 0.000 0.260 303 G HA3 -0.285 3.676 3.960 0.003 0.000 0.260 303 G C 0.340 175.271 174.900 0.051 0.000 0.977 303 G CA 0.431 45.560 45.100 0.048 0.000 0.641 303 G HN 0.542 nan 8.290 nan 0.000 0.533 304 V N 0.026 119.983 119.914 0.072 0.000 2.904 304 V HA 0.801 4.923 4.120 0.003 0.000 0.305 304 V C -0.032 176.080 176.094 0.030 0.000 1.067 304 V CA 0.060 62.398 62.300 0.064 0.000 1.044 304 V CB 1.772 33.658 31.823 0.104 0.000 1.050 304 V HN 0.541 nan 8.190 nan 0.000 0.475 305 E N 4.862 125.072 120.200 0.018 0.000 2.346 305 E HA 0.439 4.791 4.350 0.003 0.000 0.239 305 E C -2.744 173.848 176.600 -0.014 0.000 0.943 305 E CA -2.100 54.300 56.400 -0.001 0.000 0.751 305 E CB 0.365 30.066 29.700 0.001 0.000 1.241 305 E HN 0.730 nan 8.360 nan 0.000 0.423 306 P HA -0.053 nan 4.420 nan 0.000 0.266 306 P C 0.056 177.328 177.300 -0.047 0.000 1.180 306 P CA 0.091 63.160 63.100 -0.053 0.000 0.765 306 P CB 0.935 32.586 31.700 -0.082 0.000 0.806 307 R N 0.633 121.101 120.500 -0.054 0.000 2.290 307 R HA 0.122 4.464 4.340 0.003 0.000 0.197 307 R C 0.634 176.894 176.300 -0.065 0.000 0.913 307 R CA -0.660 55.409 56.100 -0.051 0.000 1.040 307 R CB -0.197 30.070 30.300 -0.056 0.000 0.992 307 R HN 0.300 nan 8.270 nan 0.000 0.500 308 L N 2.074 123.249 121.223 -0.081 0.000 2.706 308 L HA -0.149 4.193 4.340 0.003 0.000 0.282 308 L C 0.670 177.508 176.870 -0.053 0.000 1.219 308 L CA 1.017 55.807 54.840 -0.083 0.000 0.935 308 L CB 0.590 42.589 42.059 -0.100 0.000 1.204 308 L HN 0.188 nan 8.230 nan 0.000 0.491 309 S N 2.441 118.119 115.700 -0.037 0.000 2.820 309 S HA 0.724 5.196 4.470 0.003 0.000 0.265 309 S C 0.031 174.639 174.600 0.014 0.000 1.043 309 S CA 0.058 58.252 58.200 -0.010 0.000 1.245 309 S CB 0.141 63.341 63.200 -0.000 0.000 1.187 309 S HN 1.020 nan 8.310 nan 0.000 0.673 310 A N 1.253 124.087 122.820 0.024 0.000 2.602 310 A HA 0.931 5.253 4.320 0.003 0.000 0.290 310 A C -0.767 176.850 177.584 0.056 0.000 1.114 310 A CA -0.272 51.797 52.037 0.053 0.000 0.683 310 A CB 1.393 20.451 19.000 0.096 0.000 1.281 310 A HN 1.296 nan 8.150 nan 0.000 0.416 311 S N 0.017 115.765 115.700 0.080 0.000 2.537 311 S HA 0.760 5.232 4.470 0.003 0.000 0.271 311 S C -1.388 173.276 174.600 0.107 0.000 1.148 311 S CA -0.604 57.652 58.200 0.093 0.000 0.868 311 S CB 1.280 64.542 63.200 0.103 0.000 1.115 311 S HN 0.904 nan 8.310 nan 0.000 0.461 312 I N 1.531 122.159 120.570 0.095 0.000 2.619 312 I HA 0.765 4.937 4.170 0.003 0.000 0.292 312 I C 0.449 176.552 176.117 -0.023 0.000 1.100 312 I CA -0.370 60.980 61.300 0.083 0.000 1.043 312 I CB 1.596 39.671 38.000 0.126 0.000 1.239 312 I HN 1.081 nan 8.210 nan 0.000 0.420 313 G N 5.032 113.724 108.800 -0.180 0.000 2.563 313 G HA2 0.863 4.825 3.960 0.003 0.000 0.302 313 G HA3 0.863 4.825 3.960 0.003 0.000 0.302 313 G C -1.609 173.071 174.900 -0.368 0.000 1.301 313 G CA -0.487 44.187 45.100 -0.710 0.000 0.965 313 G HN 0.526 nan 8.290 nan 0.000 0.480 314 F N -0.631 119.118 119.950 -0.336 0.000 2.769 314 F HA 0.681 5.209 4.527 0.003 0.000 0.313 314 F C -1.089 174.679 175.800 -0.052 0.000 1.146 314 F CA -1.917 56.025 58.000 -0.098 0.000 0.934 314 F CB 0.916 39.959 39.000 0.071 0.000 1.283 314 F HN 0.407 nan 8.300 nan 0.000 0.443 315 M N 1.902 121.653 119.600 0.252 0.000 2.255 315 M HA 0.383 4.865 4.480 0.003 0.000 0.336 315 M C -0.059 176.337 176.300 0.159 0.000 1.135 315 M CA -0.130 55.233 55.300 0.105 0.000 1.145 315 M CB 1.202 33.759 32.600 -0.071 0.000 1.473 315 M HN 0.731 nan 8.290 nan 0.000 0.462 316 S N 1.905 117.627 115.700 0.037 0.000 2.594 316 S HA 0.318 4.790 4.470 0.003 0.000 0.322 316 S C 0.406 174.964 174.600 -0.071 0.000 1.085 316 S CA -0.334 57.861 58.200 -0.009 0.000 1.116 316 S CB 0.140 63.338 63.200 -0.004 0.000 0.979 316 S HN 0.600 nan 8.310 nan 0.000 0.465 317 K N 2.680 123.016 120.400 -0.106 0.000 3.349 317 K HA -0.194 4.128 4.320 0.003 0.000 0.310 317 K C 0.211 176.778 176.600 -0.056 0.000 1.267 317 K CA 0.545 56.781 56.287 -0.084 0.000 0.920 317 K CB -1.751 30.712 32.500 -0.062 0.000 1.240 317 K HN 0.890 nan 8.250 nan 0.000 0.453 318 M N 2.049 121.602 119.600 -0.078 0.000 2.301 318 M HA -0.118 4.363 4.480 0.003 0.000 0.404 318 M C 0.553 176.842 176.300 -0.018 0.000 1.497 318 M CA 1.390 56.651 55.300 -0.066 0.000 0.867 318 M CB 0.222 32.711 32.600 -0.184 0.000 2.037 318 M HN 0.334 nan 8.290 nan 0.000 0.496 319 T N 2.319 116.910 114.554 0.063 0.000 2.888 319 T HA 0.565 4.917 4.350 0.003 0.000 0.283 319 T C 0.961 175.679 174.700 0.030 0.000 1.013 319 T CA -0.355 61.774 62.100 0.047 0.000 0.938 319 T CB 1.116 70.026 68.868 0.070 0.000 1.298 319 T HN 0.734 nan 8.240 nan 0.000 0.580 320 G N 0.091 108.896 108.800 0.008 0.000 3.474 320 G HA2 0.313 4.275 3.960 0.003 0.000 0.269 320 G HA3 0.313 4.275 3.960 0.003 0.000 0.269 320 G C -0.092 174.794 174.900 -0.023 0.000 1.339 320 G CA -0.395 44.705 45.100 0.001 0.000 1.258 320 G HN 0.401 nan 8.290 nan 0.000 0.560 321 K N 0.423 120.795 120.400 -0.047 0.000 2.185 321 K HA 0.425 4.747 4.320 0.003 0.000 0.269 321 K C 1.297 177.852 176.600 -0.075 0.000 0.987 321 K CA -0.893 55.321 56.287 -0.122 0.000 0.865 321 K CB 1.214 33.507 32.500 -0.344 0.000 1.090 321 K HN -0.154 nan 8.250 nan 0.000 0.450 322 R N 1.633 122.096 120.500 -0.062 0.000 2.249 322 R HA -0.248 4.094 4.340 0.003 0.000 0.229 322 R C 0.872 177.166 176.300 -0.009 0.000 1.104 322 R CA 2.159 58.243 56.100 -0.027 0.000 0.876 322 R CB -0.478 29.804 30.300 -0.029 0.000 0.871 322 R HN 0.821 nan 8.270 nan 0.000 0.426 323 D N -0.384 120.008 120.400 -0.013 0.000 2.154 323 D HA -0.193 4.449 4.640 0.003 0.000 0.190 323 D C 1.897 178.269 176.300 0.120 0.000 1.003 323 D CA 1.570 55.598 54.000 0.048 0.000 0.849 323 D CB -0.500 40.352 40.800 0.087 0.000 0.942 323 D HN 0.612 nan 8.370 nan 0.000 0.446 324 H N -0.002 119.048 119.070 -0.033 0.000 2.456 324 H HA -0.055 4.503 4.556 0.003 0.000 0.296 324 H C 1.934 177.243 175.328 -0.031 0.000 1.079 324 H CA 0.744 56.768 56.048 -0.040 0.000 1.322 324 H CB 0.246 29.993 29.762 -0.025 0.000 1.388 324 H HN 0.277 nan 8.280 nan 0.000 0.538 325 E N 0.574 120.841 120.200 0.113 0.000 2.447 325 E HA -0.044 4.308 4.350 0.003 0.000 0.195 325 E C 1.327 177.973 176.600 0.077 0.000 1.028 325 E CA 0.367 56.837 56.400 0.117 0.000 0.876 325 E CB 0.445 30.196 29.700 0.084 0.000 0.885 325 E HN 0.219 nan 8.360 nan 0.000 0.500 326 T N -0.212 114.348 114.554 0.010 0.000 2.937 326 T HA -0.090 4.262 4.350 0.003 0.000 0.260 326 T C 1.881 176.481 174.700 -0.168 0.000 1.051 326 T CA 1.175 63.245 62.100 -0.050 0.000 1.141 326 T CB -0.002 68.843 68.868 -0.038 0.000 0.879 326 T HN 0.240 nan 8.240 nan 0.000 0.459 327 S N 0.660 116.182 115.700 -0.297 0.000 2.522 327 S HA -0.047 4.425 4.470 0.003 0.000 0.227 327 S C 1.716 176.034 174.600 -0.469 0.000 0.986 327 S CA 0.464 58.156 58.200 -0.847 0.000 0.929 327 S CB -0.650 61.886 63.200 -1.107 0.000 0.769 327 S HN 0.713 nan 8.310 nan 0.000 0.529 328 H N 0.796 119.727 119.070 -0.232 0.000 2.372 328 H HA 0.068 4.626 4.556 0.003 0.000 0.301 328 H C 2.304 177.618 175.328 -0.023 0.000 1.065 328 H CA 1.138 57.142 56.048 -0.072 0.000 1.364 328 H CB -0.147 29.602 29.762 -0.021 0.000 1.406 328 H HN 0.538 nan 8.280 nan 0.000 0.521 329 S N 0.198 115.825 115.700 -0.122 0.000 2.402 329 S HA -0.053 4.419 4.470 0.003 0.000 0.229 329 S C 2.118 176.685 174.600 -0.055 0.000 1.021 329 S CA 0.678 58.787 58.200 -0.153 0.000 0.974 329 S CB -0.193 62.949 63.200 -0.097 0.000 0.800 329 S HN 0.438 nan 8.310 nan 0.000 0.484 330 L N 0.725 121.926 121.223 -0.037 0.000 2.395 330 L HA 0.126 4.468 4.340 0.003 0.000 0.218 330 L C 2.754 179.753 176.870 0.214 0.000 1.130 330 L CA 0.686 55.576 54.840 0.084 0.000 0.826 330 L CB -0.585 41.543 42.059 0.115 0.000 0.941 330 L HN 0.364 nan 8.230 nan 0.000 0.451 331 A N 0.189 123.141 122.820 0.221 0.000 1.854 331 A HA -0.143 4.179 4.320 0.003 0.000 0.214 331 A C 2.379 180.179 177.584 0.360 0.000 1.192 331 A CA 0.933 53.216 52.037 0.410 0.000 0.611 331 A CB -0.373 18.892 19.000 0.442 0.000 0.832 331 A HN 0.191 nan 8.150 nan 0.000 0.442 332 R N -0.134 120.485 120.500 0.198 0.000 2.139 332 R HA -0.177 4.165 4.340 0.003 0.000 0.243 332 R C 1.864 178.240 176.300 0.126 0.000 1.145 332 R CA 1.703 57.890 56.100 0.146 0.000 0.976 332 R CB -0.480 29.838 30.300 0.030 0.000 0.866 332 R HN 0.631 nan 8.270 nan 0.000 0.449 333 E N -0.164 120.094 120.200 0.096 0.000 1.995 333 E HA -0.183 4.169 4.350 0.003 0.000 0.207 333 E C 2.080 178.694 176.600 0.025 0.000 1.016 333 E CA 1.752 58.184 56.400 0.054 0.000 0.865 333 E CB -0.758 28.973 29.700 0.051 0.000 0.797 333 E HN 0.164 nan 8.360 nan 0.000 0.491 334 V N -0.648 119.242 119.914 -0.039 0.000 2.218 334 V HA -0.370 3.751 4.120 0.003 0.000 0.251 334 V C 2.067 178.072 176.094 -0.148 0.000 1.057 334 V CA 2.368 64.561 62.300 -0.179 0.000 1.022 334 V CB -1.581 29.996 31.823 -0.411 0.000 0.645 334 V HN 0.402 nan 8.190 nan 0.000 0.451 335 Y N 1.660 121.994 120.300 0.056 0.000 2.556 335 Y HA 0.147 4.699 4.550 0.003 0.000 0.290 335 Y C 2.254 178.186 175.900 0.054 0.000 1.149 335 Y CA 1.220 59.355 58.100 0.058 0.000 1.329 335 Y CB -1.085 37.423 38.460 0.080 0.000 0.975 335 Y HN 0.672 nan 8.280 nan 0.000 0.561 336 A N 0.613 123.530 122.820 0.160 0.000 5.324 336 A HA -0.467 3.855 4.320 0.003 0.000 0.337 336 A C 2.086 179.743 177.584 0.121 0.000 1.730 336 A CA 3.206 55.309 52.037 0.109 0.000 0.711 336 A CB -2.163 16.879 19.000 0.071 0.000 1.434 336 A HN 0.687 nan 8.150 nan 0.000 0.400 337 S N 0.002 115.762 115.700 0.101 0.000 2.423 337 S HA -0.115 4.357 4.470 0.003 0.000 0.231 337 S C 1.311 175.981 174.600 0.118 0.000 1.014 337 S CA 1.440 59.697 58.200 0.094 0.000 0.965 337 S CB -0.575 62.678 63.200 0.088 0.000 0.785 337 S HN 0.693 nan 8.310 nan 0.000 0.495 338 N N 1.381 120.170 118.700 0.148 0.000 2.573 338 N HA 0.110 4.852 4.740 0.003 0.000 0.187 338 N C 0.357 175.958 175.510 0.152 0.000 1.107 338 N CA 0.245 53.393 53.050 0.164 0.000 0.918 338 N CB -0.453 38.148 38.487 0.188 0.000 0.966 338 N HN 0.525 nan 8.380 nan 0.000 0.448 339 I N 0.916 121.584 120.570 0.162 0.000 2.720 339 I HA 0.046 4.218 4.170 0.003 0.000 0.287 339 I C 0.491 176.662 176.117 0.090 0.000 1.090 339 I CA -0.378 60.980 61.300 0.096 0.000 1.384 339 I CB 0.833 38.935 38.000 0.170 0.000 1.420 339 I HN -0.129 nan 8.210 nan 0.000 0.575 340 L N 5.118 126.406 121.223 0.109 0.000 2.470 340 L HA 0.148 4.490 4.340 0.003 0.000 0.243 340 L C 0.512 177.443 176.870 0.101 0.000 1.227 340 L CA -0.028 54.879 54.840 0.111 0.000 0.824 340 L CB 0.278 42.437 42.059 0.166 0.000 1.175 340 L HN 0.678 nan 8.230 nan 0.000 0.503 341 D N -0.846 119.591 120.400 0.062 0.000 2.433 341 D HA 0.118 4.760 4.640 0.003 0.000 0.211 341 D C -0.228 176.117 176.300 0.076 0.000 1.114 341 D CA 0.323 54.360 54.000 0.060 0.000 0.837 341 D CB 1.196 42.004 40.800 0.015 0.000 0.984 341 D HN 0.204 nan 8.370 nan 0.000 0.505 342 S N -0.131 115.619 115.700 0.083 0.000 2.546 342 S HA 0.437 4.909 4.470 0.003 0.000 0.274 342 S C -0.839 173.844 174.600 0.138 0.000 1.121 342 S CA -0.595 57.661 58.200 0.094 0.000 0.887 342 S CB 1.821 65.061 63.200 0.067 0.000 1.094 342 S HN 0.110 nan 8.310 nan 0.000 0.474 343 S N 2.568 118.325 115.700 0.095 0.000 2.501 343 S HA 0.691 5.163 4.470 0.003 0.000 0.301 343 S C -0.640 173.884 174.600 -0.126 0.000 1.096 343 S CA -0.809 57.413 58.200 0.038 0.000 1.063 343 S CB 1.242 64.401 63.200 -0.067 0.000 1.042 343 S HN 0.642 nan 8.310 nan 0.000 0.494 344 L N 4.340 125.230 121.223 -0.554 0.000 2.410 344 L HA 0.460 4.802 4.340 0.003 0.000 0.273 344 L C -2.221 174.370 176.870 -0.465 0.000 1.144 344 L CA -1.248 52.914 54.840 -1.130 0.000 0.863 344 L CB -0.023 40.835 42.059 -2.002 0.000 1.140 344 L HN 0.525 nan 8.230 nan 0.000 0.463 374 A N 0.143 122.965 122.820 0.003 0.000 2.016 374 A HA 0.470 4.792 4.320 0.003 0.000 0.217 374 A C 1.999 179.587 177.584 0.006 0.000 1.162 374 A CA 1.618 53.657 52.037 0.004 0.000 0.662 374 A CB -0.133 18.870 19.000 0.005 0.000 0.812 374 A HN 0.406 nan 8.150 nan 0.000 0.450 375 L N -1.097 120.129 121.223 0.005 0.000 2.540 375 L HA 0.273 4.615 4.340 0.003 0.000 0.188 375 L C 2.058 178.931 176.870 0.006 0.000 1.294 375 L CA 1.185 56.029 54.840 0.006 0.000 2.669 375 L CB -0.914 41.147 42.059 0.003 0.000 2.507 375 L HN 0.249 nan 8.230 nan 0.000 1.090 376 K N 0.224 120.626 120.400 0.005 0.000 2.362 376 K HA -0.168 4.154 4.320 0.003 0.000 0.202 376 K C 1.621 178.226 176.600 0.008 0.000 1.045 376 K CA 1.422 57.712 56.287 0.006 0.000 0.936 376 K CB 0.044 32.546 32.500 0.004 0.000 0.747 376 K HN 0.269 nan 8.250 nan 0.000 0.467 377 K N -0.906 119.498 120.400 0.007 0.000 2.365 377 K HA 0.031 4.353 4.320 0.003 0.000 0.197 377 K C 1.730 178.334 176.600 0.006 0.000 1.042 377 K CA 0.767 57.058 56.287 0.006 0.000 0.987 377 K CB 0.366 32.868 32.500 0.004 0.000 0.779 377 K HN 0.159 nan 8.250 nan 0.000 0.484 378 A N 0.914 123.739 122.820 0.007 0.000 1.970 378 A HA 0.089 4.411 4.320 0.003 0.000 0.204 378 A C 1.946 179.538 177.584 0.014 0.000 1.325 378 A CA 0.046 52.086 52.037 0.005 0.000 0.767 378 A CB 0.039 19.041 19.000 0.002 0.000 0.949 378 A HN -0.053 nan 8.150 nan 0.000 0.481 379 R N 0.633 121.144 120.500 0.018 0.000 2.094 379 R HA -0.089 4.253 4.340 0.003 0.000 0.239 379 R C 2.111 178.433 176.300 0.037 0.000 1.137 379 R CA 2.266 58.383 56.100 0.028 0.000 0.943 379 R CB -1.638 28.674 30.300 0.021 0.000 0.850 379 R HN 0.531 nan 8.270 nan 0.000 0.433 380 T N 0.436 115.008 114.554 0.029 0.000 2.833 380 T HA -0.149 4.203 4.350 0.003 0.000 0.269 380 T C 1.584 176.313 174.700 0.049 0.000 1.054 380 T CA 1.601 63.722 62.100 0.035 0.000 1.135 380 T CB -0.145 68.738 68.868 0.025 0.000 0.869 380 T HN 0.250 nan 8.240 nan 0.000 0.466 381 E N 1.251 121.475 120.200 0.040 0.000 2.112 381 E HA 0.136 4.488 4.350 0.003 0.000 0.190 381 E C 2.177 178.818 176.600 0.068 0.000 0.979 381 E CA 0.993 57.419 56.400 0.042 0.000 0.814 381 E CB -0.449 29.260 29.700 0.015 0.000 0.762 381 E HN 0.420 nan 8.360 nan 0.000 0.460 382 A N 0.830 123.690 122.820 0.066 0.000 1.897 382 A HA -0.140 4.182 4.320 0.003 0.000 0.215 382 A C 2.009 179.706 177.584 0.188 0.000 1.181 382 A CA 1.425 53.525 52.037 0.104 0.000 0.620 382 A CB -0.528 18.512 19.000 0.066 0.000 0.821 382 A HN 0.305 nan 8.150 nan 0.000 0.443 383 E N 0.128 120.422 120.200 0.157 0.000 2.049 383 E HA -0.274 4.078 4.350 0.003 0.000 0.198 383 E C 2.208 178.950 176.600 0.237 0.000 1.007 383 E CA 1.647 58.178 56.400 0.219 0.000 0.809 383 E CB -0.375 29.413 29.700 0.145 0.000 0.749 383 E HN 0.749 nan 8.360 nan 0.000 0.450 384 R N 0.415 121.014 120.500 0.165 0.000 2.152 384 R HA -0.140 4.202 4.340 0.003 0.000 0.232 384 R C 2.245 178.587 176.300 0.070 0.000 1.117 384 R CA 1.319 57.488 56.100 0.115 0.000 0.981 384 R CB -0.690 29.663 30.300 0.088 0.000 0.870 384 R HN 0.182 nan 8.270 nan 0.000 0.451 385 F N 2.944 122.870 119.950 -0.040 0.000 2.128 385 F HA -0.084 4.445 4.527 0.003 0.000 0.295 385 F C 1.958 177.681 175.800 -0.128 0.000 1.100 385 F CA 1.788 59.714 58.000 -0.123 0.000 1.260 385 F CB -0.481 38.419 39.000 -0.167 0.000 1.009 385 F HN -0.122 nan 8.300 nan 0.000 0.476 386 T N 0.672 115.115 114.554 -0.184 0.000 2.622 386 T HA -0.288 4.064 4.350 0.003 0.000 0.266 386 T C 1.866 176.385 174.700 -0.301 0.000 1.047 386 T CA 2.061 64.005 62.100 -0.259 0.000 1.159 386 T CB -0.460 68.395 68.868 -0.022 0.000 0.863 386 T HN 0.108 nan 8.240 nan 0.000 0.422 387 K N 1.715 121.943 120.400 -0.286 0.000 2.089 387 K HA -0.110 4.212 4.320 0.003 0.000 0.210 387 K C 2.232 178.758 176.600 -0.124 0.000 1.048 387 K CA 1.650 57.783 56.287 -0.256 0.000 0.926 387 K CB -0.812 31.598 32.500 -0.151 0.000 0.714 387 K HN 0.303 nan 8.250 nan 0.000 0.448 388 A N -0.057 122.645 122.820 -0.196 0.000 1.883 388 A HA -0.133 4.189 4.320 0.003 0.000 0.217 388 A C 2.325 179.759 177.584 -0.250 0.000 1.186 388 A CA 2.044 53.958 52.037 -0.205 0.000 0.624 388 A CB -0.854 17.996 19.000 -0.250 0.000 0.822 388 A HN 0.141 nan 8.150 nan 0.000 0.444 389 V N -1.331 118.319 119.914 -0.440 0.000 2.295 389 V HA -0.234 3.888 4.120 0.003 0.000 0.246 389 V C 2.303 178.285 176.094 -0.186 0.000 1.049 389 V CA 2.063 64.144 62.300 -0.365 0.000 1.024 389 V CB -1.084 30.428 31.823 -0.518 0.000 0.648 389 V HN 0.591 nan 8.190 nan 0.000 0.447 390 F N 1.532 121.335 119.950 -0.245 0.000 2.126 390 F HA -0.208 4.321 4.527 0.003 0.000 0.299 390 F C 2.259 178.005 175.800 -0.091 0.000 1.096 390 F CA 2.039 59.945 58.000 -0.156 0.000 1.255 390 F CB -0.305 38.610 39.000 -0.142 0.000 0.997 390 F HN 0.222 nan 8.300 nan 0.000 0.479 391 D N -0.278 120.177 120.400 0.091 0.000 2.178 391 D HA -0.123 4.519 4.640 0.003 0.000 0.202 391 D C 2.355 178.651 176.300 -0.006 0.000 0.974 391 D CA 0.569 54.611 54.000 0.069 0.000 0.841 391 D CB -0.239 40.614 40.800 0.088 0.000 0.953 391 D HN 0.212 nan 8.370 nan 0.000 0.478 392 R N 0.595 121.070 120.500 -0.041 0.000 2.083 392 R HA -0.105 4.237 4.340 0.003 0.000 0.237 392 R C 2.400 178.696 176.300 -0.008 0.000 1.137 392 R CA 0.465 56.577 56.100 0.020 0.000 0.951 392 R CB -0.893 29.403 30.300 -0.007 0.000 0.851 392 R HN 0.218 nan 8.270 nan 0.000 0.434 393 I N 1.628 122.089 120.570 -0.183 0.000 2.118 393 I HA -0.279 3.893 4.170 0.003 0.000 0.241 393 I C 2.339 178.263 176.117 -0.322 0.000 1.070 393 I CA 1.551 62.655 61.300 -0.327 0.000 1.327 393 I CB -0.517 37.149 38.000 -0.558 0.000 1.034 393 I HN 0.088 nan 8.210 nan 0.000 0.405 394 E N -0.185 119.838 120.200 -0.296 0.000 2.085 394 E HA -0.261 4.091 4.350 0.003 0.000 0.194 394 E C 2.141 178.728 176.600 -0.022 0.000 0.994 394 E CA 1.362 57.674 56.400 -0.148 0.000 0.801 394 E CB -0.740 28.928 29.700 -0.053 0.000 0.743 394 E HN 0.486 nan 8.360 nan 0.000 0.453 395 F N 1.700 121.593 119.950 -0.095 0.000 2.031 395 F HA -0.223 4.306 4.527 0.003 0.000 0.295 395 F C 2.293 178.059 175.800 -0.056 0.000 1.133 395 F CA 1.323 59.293 58.000 -0.051 0.000 1.188 395 F CB -0.692 38.286 39.000 -0.037 0.000 0.974 395 F HN -0.186 nan 8.300 nan 0.000 0.473 396 V N 1.636 121.411 119.914 -0.232 0.000 2.380 396 V HA -0.322 3.800 4.120 0.003 0.000 0.251 396 V C 2.630 178.560 176.094 -0.272 0.000 1.063 396 V CA 2.125 64.237 62.300 -0.314 0.000 1.055 396 V CB -0.907 30.879 31.823 -0.062 0.000 0.657 396 V HN 0.329 nan 8.190 nan 0.000 0.455 397 R N 0.245 120.588 120.500 -0.261 0.000 2.170 397 R HA -0.129 4.213 4.340 0.003 0.000 0.242 397 R C 2.070 178.280 176.300 -0.150 0.000 1.145 397 R CA 1.518 57.472 56.100 -0.244 0.000 0.984 397 R CB -0.806 29.300 30.300 -0.323 0.000 0.869 397 R HN 0.639 nan 8.270 nan 0.000 0.455 398 G N 0.254 108.936 108.800 -0.196 0.000 2.632 398 G HA2 -0.023 3.939 3.960 0.003 0.000 0.220 398 G HA3 -0.023 3.939 3.960 0.003 0.000 0.220 398 G C 0.263 175.034 174.900 -0.214 0.000 1.439 398 G CA -0.104 44.895 45.100 -0.169 0.000 0.934 398 G HN 0.204 nan 8.290 nan 0.000 0.536 399 E N 0.000 119.993 120.200 -0.345 0.000 2.725 399 E HA 0.000 4.352 4.350 0.003 0.000 0.291 399 E CA 0.000 56.217 56.400 -0.304 0.000 0.976 399 E CB 0.000 29.577 29.700 -0.204 0.000 0.812 399 E HN 0.000 nan 8.360 nan 0.000 0.440