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 2xr8_1_M DATA FIRST_RESID 18 DATA SEQUENCE NWTPEAIRGL VDQEKGLLDP RIYADQSLYE LELERVFGRS WLLLGHESHV DATA SEQUENCE PETGDFLATY MGEDPVVMVR QKDKSIKVFL NQCRHRGMRI CRSDAGNAKA DATA SEQUENCE FTCSYHGWAY DIAGKLVNVP FEKEAFXXXX XXXXXFDKAE WGPLQARVAT DATA SEQUENCE YKGLVFANWD VQAPDLETYL GDARPYMDVM LDRTPAGTVA IGGMQKWVIP DATA SEQUENCE CNWKFAAEQF CSDMYHAGTT THLSGILAGI PPEMDLSQAQ IPTKGNQFRA DATA SEQUENCE AWGGHGSGWY VDEPGSLLAV MGPKVTQYWT EGPAAELAEQ RLGHTGMPVR DATA SEQUENCE RMVGQHMTIF PTCSFLPTFN NIRIWHPRGP NEIEVWAFTL VDADAPAEIK DATA SEQUENCE EEYRRHNIRN FSAGGVFEQD DGENWVEIQK GLRGYKAKSQ PLNAQMGLGR DATA SEQUENCE SQTGHPDFPG NVGYVYAEEA ARGMYHHWMR MMSEPSWATL KP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.521 175.510 0.019 0.000 1.280 18 N CA 0.000 52.982 53.050 -0.113 0.000 0.885 18 N CB 0.000 38.475 38.487 -0.021 0.000 1.341 19 W N 1.233 122.531 121.300 -0.003 0.000 5.898 19 W HA -0.224 4.437 4.660 0.001 0.000 0.431 19 W C 0.970 177.471 176.519 -0.030 0.000 1.754 19 W CA 0.398 57.735 57.345 -0.013 0.000 0.968 19 W CB -1.771 27.683 29.460 -0.009 0.000 2.937 19 W HN 0.206 nan 8.180 nan 0.000 1.266 20 T N -1.419 113.231 114.554 0.161 0.000 2.860 20 T HA 0.258 4.608 4.350 0.001 0.000 0.299 20 T C -0.965 173.785 174.700 0.083 0.000 1.045 20 T CA -0.985 61.166 62.100 0.086 0.000 1.071 20 T CB 1.389 70.279 68.868 0.037 0.000 0.985 20 T HN -0.100 nan 8.240 nan 0.000 0.537 21 P HA -0.135 nan 4.420 nan 0.000 0.216 21 P C 1.448 178.752 177.300 0.005 0.000 1.150 21 P CA 1.092 64.186 63.100 -0.011 0.000 0.843 21 P CB 0.090 31.771 31.700 -0.032 0.000 0.787 22 E N -0.537 119.677 120.200 0.022 0.000 2.072 22 E HA -0.162 4.188 4.350 0.001 0.000 0.191 22 E C 1.929 178.566 176.600 0.062 0.000 0.985 22 E CA 1.103 57.520 56.400 0.029 0.000 0.801 22 E CB -0.399 29.313 29.700 0.020 0.000 0.750 22 E HN 0.076 nan 8.360 nan 0.000 0.452 23 A N 0.931 123.813 122.820 0.102 0.000 1.930 23 A HA -0.131 4.189 4.320 0.001 0.000 0.217 23 A C 2.105 179.852 177.584 0.270 0.000 1.175 23 A CA 1.001 53.150 52.037 0.188 0.000 0.627 23 A CB -0.481 18.642 19.000 0.205 0.000 0.815 23 A HN 0.285 nan 8.150 nan 0.000 0.443 24 I N -0.954 119.731 120.570 0.192 0.000 2.315 24 I HA -0.214 3.956 4.170 0.001 0.000 0.248 24 I C 2.629 178.754 176.117 0.014 0.000 1.117 24 I CA 1.027 62.356 61.300 0.049 0.000 1.404 24 I CB -0.245 37.695 38.000 -0.100 0.000 1.071 24 I HN 0.249 nan 8.210 nan 0.000 0.419 25 R N 0.520 121.027 120.500 0.010 0.000 2.189 25 R HA -0.080 4.261 4.340 0.001 0.000 0.223 25 R C 2.254 178.578 176.300 0.040 0.000 1.092 25 R CA 1.176 57.278 56.100 0.005 0.000 0.989 25 R CB -0.476 29.822 30.300 -0.003 0.000 0.876 25 R HN 0.438 nan 8.270 nan 0.000 0.457 26 G N 0.578 109.417 108.800 0.065 0.000 2.511 26 G HA2 -0.139 3.821 3.960 0.001 0.000 0.217 26 G HA3 -0.139 3.821 3.960 0.001 0.000 0.217 26 G C 1.360 176.300 174.900 0.066 0.000 1.133 26 G CA 0.013 45.153 45.100 0.067 0.000 0.792 26 G HN 0.141 nan 8.290 nan 0.000 0.539 27 L N -0.091 121.180 121.223 0.081 0.000 2.201 27 L HA 0.099 4.439 4.340 0.001 0.000 0.212 27 L C 0.306 177.174 176.870 -0.004 0.000 1.105 27 L CA 0.295 55.166 54.840 0.051 0.000 0.775 27 L CB -0.026 42.073 42.059 0.068 0.000 0.913 27 L HN -0.033 nan 8.230 nan 0.000 0.440 28 V N -0.660 119.273 119.914 0.032 0.000 2.638 28 V HA 0.338 4.458 4.120 0.001 0.000 0.306 28 V C -1.171 174.948 176.094 0.042 0.000 1.052 28 V CA -0.742 61.568 62.300 0.016 0.000 0.885 28 V CB 2.303 34.178 31.823 0.088 0.000 0.999 28 V HN -0.066 nan 8.190 nan 0.000 0.424 29 D N 3.147 123.555 120.400 0.013 0.000 2.421 29 D HA 0.271 4.912 4.640 0.001 0.000 0.254 29 D C 0.719 177.021 176.300 0.003 0.000 1.238 29 D CA -0.363 53.648 54.000 0.018 0.000 0.919 29 D CB 2.110 42.910 40.800 0.000 0.000 1.152 29 D HN 0.707 nan 8.370 nan 0.000 0.552 30 Q N 1.888 121.692 119.800 0.006 0.000 2.331 30 Q HA -0.025 4.315 4.340 0.001 0.000 0.203 30 Q C 0.697 176.665 176.000 -0.053 0.000 0.944 30 Q CA 0.786 56.569 55.803 -0.035 0.000 0.892 30 Q CB 0.314 28.995 28.738 -0.095 0.000 0.983 30 Q HN 0.160 nan 8.270 nan 0.000 0.482 31 E N 1.753 121.924 120.200 -0.049 0.000 2.051 31 E HA -0.100 4.250 4.350 0.001 0.000 0.192 31 E C 1.470 178.053 176.600 -0.029 0.000 0.991 31 E CA 1.470 57.846 56.400 -0.041 0.000 0.799 31 E CB 0.147 29.828 29.700 -0.031 0.000 0.748 31 E HN 0.361 nan 8.360 nan 0.000 0.449 32 K N -1.376 119.010 120.400 -0.023 0.000 2.379 32 K HA 0.173 4.493 4.320 0.001 0.000 0.194 32 K C 0.421 177.007 176.600 -0.024 0.000 1.031 32 K CA 0.503 56.778 56.287 -0.020 0.000 1.037 32 K CB 0.655 33.145 32.500 -0.016 0.000 0.824 32 K HN 0.229 nan 8.250 nan 0.000 0.516 33 G N 2.250 111.034 108.800 -0.027 0.000 2.353 33 G HA2 -0.241 3.719 3.960 0.001 0.000 0.294 33 G HA3 -0.241 3.719 3.960 0.001 0.000 0.294 33 G C -0.462 174.414 174.900 -0.040 0.000 1.077 33 G CA -0.054 45.028 45.100 -0.030 0.000 1.098 33 G HN 0.135 nan 8.290 nan 0.000 0.511 34 L N -0.432 120.761 121.223 -0.049 0.000 2.408 34 L HA 0.726 5.066 4.340 0.001 0.000 0.268 34 L C 0.205 177.013 176.870 -0.103 0.000 0.986 34 L CA -1.042 53.760 54.840 -0.063 0.000 0.820 34 L CB 2.117 44.151 42.059 -0.042 0.000 1.303 34 L HN 0.116 nan 8.230 nan 0.000 0.411 35 L N 2.256 123.395 121.223 -0.139 0.000 2.356 35 L HA 0.417 4.758 4.340 0.001 0.000 0.277 35 L C -0.526 176.249 176.870 -0.158 0.000 0.996 35 L CA -0.624 54.080 54.840 -0.227 0.000 0.822 35 L CB 2.080 43.908 42.059 -0.385 0.000 1.256 35 L HN 0.498 nan 8.230 nan 0.000 0.413 36 D N 5.618 125.923 120.400 -0.158 0.000 2.358 36 D HA 0.094 4.734 4.640 0.001 0.000 0.258 36 D C -1.547 174.673 176.300 -0.132 0.000 1.223 36 D CA -1.521 52.420 54.000 -0.100 0.000 0.886 36 D CB 1.657 42.427 40.800 -0.051 0.000 1.120 36 D HN 0.271 nan 8.370 nan 0.000 0.482 37 P HA -0.035 nan 4.420 nan 0.000 0.239 37 P C 0.973 178.317 177.300 0.072 0.000 1.184 37 P CA 0.359 63.515 63.100 0.093 0.000 0.760 37 P CB 0.329 32.081 31.700 0.087 0.000 0.884 38 R N 0.347 120.840 120.500 -0.011 0.000 2.189 38 R HA -0.004 4.336 4.340 0.001 0.000 0.218 38 R C 2.408 178.644 176.300 -0.106 0.000 1.074 38 R CA 0.943 57.052 56.100 0.016 0.000 0.991 38 R CB -0.814 29.555 30.300 0.116 0.000 0.883 38 R HN 0.341 nan 8.270 nan 0.000 0.457 39 I N -2.509 117.854 120.570 -0.345 0.000 2.700 39 I HA -0.218 3.953 4.170 0.001 0.000 0.261 39 I C 0.925 176.641 176.117 -0.667 0.000 1.219 39 I CA 1.455 62.395 61.300 -0.600 0.000 1.463 39 I CB -0.279 37.088 38.000 -1.055 0.000 1.092 39 I HN 0.025 nan 8.210 nan 0.000 0.452 40 Y N 0.913 121.007 120.300 -0.342 0.000 2.478 40 Y HA 0.459 5.009 4.550 0.001 0.000 0.261 40 Y C 2.403 178.219 175.900 -0.141 0.000 1.127 40 Y CA 0.348 58.233 58.100 -0.357 0.000 1.288 40 Y CB 0.144 38.345 38.460 -0.432 0.000 1.084 40 Y HN 0.218 nan 8.280 nan 0.000 0.530 41 A N -1.351 121.505 122.820 0.061 0.000 2.138 41 A HA 0.048 4.368 4.320 0.001 0.000 0.203 41 A C 0.372 178.008 177.584 0.086 0.000 1.286 41 A CA -0.169 51.918 52.037 0.084 0.000 0.929 41 A CB 0.193 19.254 19.000 0.103 0.000 0.975 41 A HN 0.137 nan 8.150 nan 0.000 0.480 42 D N 0.451 120.906 120.400 0.092 0.000 2.358 42 D HA 0.127 4.767 4.640 0.001 0.000 0.258 42 D C 0.876 177.278 176.300 0.170 0.000 1.223 42 D CA 0.066 54.160 54.000 0.157 0.000 0.886 42 D CB 1.378 42.308 40.800 0.217 0.000 1.120 42 D HN 0.249 nan 8.370 nan 0.000 0.482 43 Q N 2.646 122.552 119.800 0.178 0.000 2.096 43 Q HA -0.195 4.145 4.340 0.001 0.000 0.204 43 Q C 1.917 178.064 176.000 0.246 0.000 0.982 43 Q CA 2.228 58.144 55.803 0.188 0.000 0.850 43 Q CB -0.145 28.680 28.738 0.145 0.000 0.901 43 Q HN 0.523 nan 8.270 nan 0.000 0.422 44 S N -0.827 115.024 115.700 0.251 0.000 2.406 44 S HA -0.045 4.425 4.470 0.001 0.000 0.228 44 S C 1.963 176.658 174.600 0.158 0.000 1.020 44 S CA 0.775 59.125 58.200 0.250 0.000 0.965 44 S CB -0.485 62.927 63.200 0.353 0.000 0.798 44 S HN 0.431 nan 8.310 nan 0.000 0.488 45 L N -0.243 121.008 121.223 0.047 0.000 2.083 45 L HA -0.075 4.266 4.340 0.001 0.000 0.209 45 L C 2.626 179.555 176.870 0.098 0.000 1.083 45 L CA 1.797 56.561 54.840 -0.127 0.000 0.752 45 L CB -0.621 41.291 42.059 -0.245 0.000 0.899 45 L HN 0.360 nan 8.230 nan 0.000 0.433 46 Y N 1.127 121.482 120.300 0.092 0.000 2.163 46 Y HA -0.260 4.290 4.550 0.001 0.000 0.288 46 Y C 2.424 178.406 175.900 0.137 0.000 1.136 46 Y CA 1.722 59.922 58.100 0.167 0.000 1.147 46 Y CB -0.128 38.422 38.460 0.151 0.000 0.987 46 Y HN 0.160 nan 8.280 nan 0.000 0.509 47 E N -0.392 119.850 120.200 0.070 0.000 2.204 47 E HA -0.204 4.147 4.350 0.001 0.000 0.195 47 E C 1.888 178.447 176.600 -0.069 0.000 0.990 47 E CA 1.103 57.485 56.400 -0.030 0.000 0.821 47 E CB -0.214 29.532 29.700 0.078 0.000 0.750 47 E HN 0.386 nan 8.360 nan 0.000 0.477 48 L N 0.927 122.124 121.223 -0.043 0.000 2.131 48 L HA -0.086 4.254 4.340 0.001 0.000 0.206 48 L C 1.838 178.653 176.870 -0.091 0.000 1.087 48 L CA 1.560 56.356 54.840 -0.074 0.000 0.767 48 L CB -0.049 41.948 42.059 -0.103 0.000 0.917 48 L HN 0.009 nan 8.230 nan 0.000 0.441 49 E N -0.622 119.553 120.200 -0.041 0.000 2.118 49 E HA -0.241 4.109 4.350 0.001 0.000 0.195 49 E C 2.227 178.896 176.600 0.115 0.000 0.992 49 E CA 1.283 57.726 56.400 0.072 0.000 0.804 49 E CB -0.202 29.721 29.700 0.372 0.000 0.741 49 E HN 0.457 nan 8.360 nan 0.000 0.458 50 L N 0.625 121.817 121.223 -0.052 0.000 2.131 50 L HA -0.184 4.157 4.340 0.001 0.000 0.210 50 L C 2.591 179.469 176.870 0.012 0.000 1.092 50 L CA 1.084 55.900 54.840 -0.040 0.000 0.759 50 L CB -0.251 41.664 42.059 -0.241 0.000 0.903 50 L HN 0.217 nan 8.230 nan 0.000 0.435 51 E N -0.146 120.034 120.200 -0.034 0.000 2.045 51 E HA -0.103 4.247 4.350 0.001 0.000 0.190 51 E C 2.275 178.852 176.600 -0.039 0.000 0.968 51 E CA 0.156 56.535 56.400 -0.036 0.000 0.813 51 E CB 0.270 29.936 29.700 -0.057 0.000 0.780 51 E HN 0.238 nan 8.360 nan 0.000 0.455 52 R N 0.291 120.737 120.500 -0.090 0.000 2.153 52 R HA 0.027 4.367 4.340 0.001 0.000 0.218 52 R C 2.155 178.362 176.300 -0.156 0.000 1.072 52 R CA 0.584 56.592 56.100 -0.152 0.000 0.990 52 R CB -0.034 30.129 30.300 -0.229 0.000 0.889 52 R HN 0.192 nan 8.270 nan 0.000 0.452 53 V N -0.677 119.153 119.914 -0.140 0.000 2.602 53 V HA 0.010 4.131 4.120 0.001 0.000 0.235 53 V C 1.824 177.786 176.094 -0.219 0.000 1.087 53 V CA 0.891 63.070 62.300 -0.202 0.000 1.117 53 V CB -0.481 31.151 31.823 -0.319 0.000 0.820 53 V HN -0.006 nan 8.190 nan 0.000 0.490 54 F N 1.692 121.593 119.950 -0.083 0.000 2.325 54 F HA 0.095 4.622 4.527 0.001 0.000 0.299 54 F C 2.331 178.159 175.800 0.047 0.000 1.090 54 F CA 1.293 59.245 58.000 -0.080 0.000 1.392 54 F CB -0.688 38.219 39.000 -0.155 0.000 1.053 54 F HN 0.256 nan 8.300 nan 0.000 0.521 55 G N 0.227 109.159 108.800 0.220 0.000 2.679 55 G HA2 -0.121 3.840 3.960 0.001 0.000 0.212 55 G HA3 -0.121 3.840 3.960 0.001 0.000 0.212 55 G C 1.364 176.424 174.900 0.268 0.000 1.137 55 G CA 0.426 45.672 45.100 0.244 0.000 0.787 55 G HN 0.459 nan 8.290 nan 0.000 0.534 56 R N -1.163 119.458 120.500 0.202 0.000 2.519 56 R HA 0.322 4.663 4.340 0.001 0.000 0.375 56 R C -0.225 176.221 176.300 0.243 0.000 0.926 56 R CA -0.242 56.010 56.100 0.252 0.000 1.166 56 R CB 0.124 30.672 30.300 0.414 0.000 1.626 56 R HN 0.065 nan 8.270 nan 0.000 0.529 57 S N 0.671 116.446 115.700 0.126 0.000 2.672 57 S HA 0.332 4.802 4.470 0.001 0.000 0.276 57 S C -1.033 173.444 174.600 -0.206 0.000 1.207 57 S CA -0.577 57.688 58.200 0.109 0.000 1.002 57 S CB 0.640 63.944 63.200 0.172 0.000 0.998 57 S HN 0.255 nan 8.310 nan 0.000 0.542 58 W N 2.158 123.242 121.300 -0.359 0.000 2.387 58 W HA 0.476 5.136 4.660 0.001 0.000 0.310 58 W C -0.742 175.843 176.519 0.110 0.000 1.181 58 W CA -0.346 56.844 57.345 -0.259 0.000 1.333 58 W CB -0.024 29.071 29.460 -0.607 0.000 1.286 58 W HN 0.279 nan 8.180 nan 0.000 0.455 59 L N 4.797 126.204 121.223 0.306 0.000 2.325 59 L HA 0.463 4.803 4.340 0.001 0.000 0.278 59 L C -0.024 176.939 176.870 0.155 0.000 1.023 59 L CA -1.371 53.608 54.840 0.232 0.000 0.811 59 L CB 0.835 42.951 42.059 0.094 0.000 1.249 59 L HN 0.197 nan 8.230 nan 0.000 0.431 60 L N 2.719 123.923 121.223 -0.030 0.000 2.417 60 L HA 0.225 4.565 4.340 0.001 0.000 0.268 60 L C 0.294 177.070 176.870 -0.157 0.000 1.158 60 L CA 0.671 55.284 54.840 -0.379 0.000 0.819 60 L CB 0.698 42.536 42.059 -0.368 0.000 1.112 60 L HN 0.594 nan 8.230 nan 0.000 0.458 61 L N 3.175 124.309 121.223 -0.148 0.000 2.730 61 L HA 0.555 4.896 4.340 0.001 0.000 0.236 61 L C 0.886 177.763 176.870 0.011 0.000 1.061 61 L CA 0.376 55.194 54.840 -0.037 0.000 0.898 61 L CB 0.233 42.260 42.059 -0.053 0.000 1.270 61 L HN 0.850 nan 8.230 nan 0.000 0.500 62 G N -1.441 107.365 108.800 0.010 0.000 2.441 62 G HA2 0.074 4.034 3.960 0.001 0.000 0.222 62 G HA3 0.074 4.034 3.960 0.001 0.000 0.222 62 G C -1.908 173.076 174.900 0.139 0.000 1.254 62 G CA -0.592 44.540 45.100 0.053 0.000 0.959 62 G HN 0.003 nan 8.290 nan 0.000 0.474 63 H N 0.530 119.636 119.070 0.060 0.000 2.679 63 H HA 0.470 5.027 4.556 0.001 0.000 0.367 63 H C 0.958 176.236 175.328 -0.085 0.000 1.162 63 H CA -0.146 55.850 56.048 -0.087 0.000 1.181 63 H CB 2.304 31.887 29.762 -0.299 0.000 1.693 63 H HN 0.625 nan 8.280 nan 0.000 0.538 64 E N 1.150 121.134 120.200 -0.360 0.000 2.171 64 E HA -0.165 4.185 4.350 0.001 0.000 0.197 64 E C 1.643 178.266 176.600 0.037 0.000 0.997 64 E CA 1.658 57.977 56.400 -0.136 0.000 0.810 64 E CB 0.255 29.831 29.700 -0.205 0.000 0.738 64 E HN 0.593 nan 8.360 nan 0.000 0.467 65 S N -0.611 115.233 115.700 0.240 0.000 2.522 65 S HA -0.090 4.381 4.470 0.001 0.000 0.227 65 S C 1.445 176.032 174.600 -0.021 0.000 0.986 65 S CA 0.520 58.772 58.200 0.086 0.000 0.929 65 S CB -0.357 62.859 63.200 0.027 0.000 0.769 65 S HN 0.378 nan 8.310 nan 0.000 0.529 66 H N 1.078 120.165 119.070 0.028 0.000 2.457 66 H HA 0.113 4.669 4.556 0.001 0.000 0.294 66 H C 0.731 176.030 175.328 -0.049 0.000 1.064 66 H CA 1.118 57.131 56.048 -0.059 0.000 1.330 66 H CB 0.229 29.921 29.762 -0.116 0.000 1.395 66 H HN 0.482 nan 8.280 nan 0.000 0.541 67 V N -1.388 118.582 119.914 0.093 0.000 2.361 67 V HA 0.228 4.349 4.120 0.001 0.000 0.252 67 V C -2.345 173.773 176.094 0.040 0.000 0.986 67 V CA -1.404 60.929 62.300 0.054 0.000 1.033 67 V CB 1.437 33.302 31.823 0.070 0.000 1.282 67 V HN 0.054 nan 8.190 nan 0.000 0.514 68 P HA 0.161 nan 4.420 nan 0.000 0.221 68 P C 0.453 177.765 177.300 0.020 0.000 1.155 68 P CA 0.930 64.042 63.100 0.020 0.000 0.812 68 P CB 0.855 32.562 31.700 0.011 0.000 0.801 69 E N -0.729 119.484 120.200 0.021 0.000 2.222 69 E HA 0.334 4.685 4.350 0.001 0.000 0.267 69 E C -0.423 176.201 176.600 0.040 0.000 0.963 69 E CA -0.642 55.773 56.400 0.024 0.000 0.837 69 E CB 0.478 30.186 29.700 0.014 0.000 1.183 69 E HN -0.227 nan 8.360 nan 0.000 0.403 70 T N 1.788 116.366 114.554 0.040 0.000 2.849 70 T HA 0.299 4.649 4.350 0.001 0.000 0.289 70 T C 1.124 175.865 174.700 0.067 0.000 1.010 70 T CA 1.412 63.544 62.100 0.054 0.000 1.161 70 T CB -0.077 68.815 68.868 0.041 0.000 0.989 70 T HN 0.746 nan 8.240 nan 0.000 0.523 71 G N 3.597 112.460 108.800 0.105 0.000 2.253 71 G HA2 -0.232 3.728 3.960 0.001 0.000 0.251 71 G HA3 -0.232 3.728 3.960 0.001 0.000 0.251 71 G C -0.053 174.974 174.900 0.212 0.000 0.998 71 G CA -0.137 45.044 45.100 0.135 0.000 0.621 71 G HN 0.699 nan 8.290 nan 0.000 0.524 72 D N 1.164 121.643 120.400 0.133 0.000 2.493 72 D HA 0.493 5.133 4.640 0.001 0.000 0.240 72 D C 0.553 176.960 176.300 0.179 0.000 1.142 72 D CA 0.744 54.786 54.000 0.069 0.000 0.872 72 D CB 0.138 40.943 40.800 0.008 0.000 1.173 72 D HN 0.544 nan 8.370 nan 0.000 0.467 73 F N 0.621 120.638 119.950 0.112 0.000 2.620 73 F HA 0.733 5.261 4.527 0.001 0.000 0.320 73 F C -1.507 174.322 175.800 0.049 0.000 1.069 73 F CA -1.480 56.591 58.000 0.118 0.000 0.953 73 F CB 1.080 40.236 39.000 0.260 0.000 1.322 73 F HN 0.133 nan 8.300 nan 0.000 0.479 74 L N 2.168 123.530 121.223 0.232 0.000 2.431 74 L HA 0.852 5.193 4.340 0.001 0.000 0.266 74 L C -1.116 175.834 176.870 0.134 0.000 0.978 74 L CA -0.732 54.173 54.840 0.109 0.000 0.822 74 L CB 2.083 44.133 42.059 -0.015 0.000 1.310 74 L HN 1.028 nan 8.230 nan 0.000 0.409 75 A N 3.335 126.243 122.820 0.147 0.000 2.341 75 A HA 0.665 4.985 4.320 0.001 0.000 0.326 75 A C -0.143 177.529 177.584 0.146 0.000 1.402 75 A CA -0.062 52.018 52.037 0.072 0.000 0.957 75 A CB 0.536 19.592 19.000 0.093 0.000 1.151 75 A HN 0.731 nan 8.150 nan 0.000 0.533 76 T N 1.010 115.580 114.554 0.027 0.000 2.678 76 T HA 0.742 5.092 4.350 0.001 0.000 0.260 76 T C -1.333 173.157 174.700 -0.351 0.000 0.932 76 T CA -0.311 61.835 62.100 0.077 0.000 1.043 76 T CB 0.642 69.593 68.868 0.138 0.000 1.413 76 T HN 0.424 nan 8.240 nan 0.000 0.568 77 Y N 0.075 120.089 120.300 -0.476 0.000 2.512 77 Y HA 0.637 5.187 4.550 0.001 0.000 0.348 77 Y C -0.101 175.678 175.900 -0.203 0.000 0.990 77 Y CA -0.877 56.944 58.100 -0.466 0.000 1.033 77 Y CB 2.232 40.128 38.460 -0.940 0.000 1.259 77 Y HN 0.421 nan 8.280 nan 0.000 0.461 78 M N 3.165 122.794 119.600 0.048 0.000 2.016 78 M HA 0.419 4.899 4.480 0.001 0.000 0.315 78 M C 0.527 176.888 176.300 0.101 0.000 0.930 78 M CA -0.034 55.324 55.300 0.097 0.000 0.899 78 M CB 0.889 33.553 32.600 0.106 0.000 1.401 78 M HN 1.004 nan 8.290 nan 0.000 0.386 79 G N 2.227 110.992 108.800 -0.060 0.000 2.559 79 G HA2 -0.251 3.710 3.960 0.001 0.000 0.282 79 G HA3 -0.251 3.710 3.960 0.001 0.000 0.282 79 G C 0.316 175.107 174.900 -0.181 0.000 1.177 79 G CA 0.217 45.102 45.100 -0.357 0.000 0.960 79 G HN 0.688 nan 8.290 nan 0.000 0.540 80 E N 1.365 121.509 120.200 -0.092 0.000 2.501 80 E HA 0.159 4.509 4.350 0.001 0.000 0.201 80 E C -0.564 176.140 176.600 0.173 0.000 1.016 80 E CA -0.181 56.233 56.400 0.023 0.000 0.920 80 E CB 0.473 30.174 29.700 0.002 0.000 1.023 80 E HN 0.425 nan 8.360 nan 0.000 0.474 81 D N 3.704 124.186 120.400 0.138 0.000 2.336 81 D HA 0.113 4.753 4.640 0.001 0.000 0.249 81 D C -2.254 174.038 176.300 -0.013 0.000 1.213 81 D CA -1.575 52.480 54.000 0.092 0.000 0.870 81 D CB 1.268 42.145 40.800 0.127 0.000 1.076 81 D HN 0.007 nan 8.370 nan 0.000 0.483 82 P HA 0.018 nan 4.420 nan 0.000 0.271 82 P C -0.294 176.800 177.300 -0.343 0.000 1.216 82 P CA -0.307 62.380 63.100 -0.689 0.000 0.771 82 P CB 1.095 32.471 31.700 -0.540 0.000 0.864 83 V N 1.331 121.014 119.914 -0.385 0.000 3.040 83 V HA 0.667 4.787 4.120 0.001 0.000 0.312 83 V C -0.523 175.344 176.094 -0.379 0.000 1.115 83 V CA -1.131 61.003 62.300 -0.278 0.000 0.998 83 V CB 2.149 33.855 31.823 -0.196 0.000 1.042 83 V HN 0.223 nan 8.190 nan 0.000 0.433 84 V N 3.445 123.011 119.914 -0.579 0.000 2.417 84 V HA 0.530 4.651 4.120 0.001 0.000 0.291 84 V C -0.069 175.659 176.094 -0.611 0.000 1.024 84 V CA -0.377 61.526 62.300 -0.662 0.000 0.861 84 V CB 1.521 32.710 31.823 -1.057 0.000 0.985 84 V HN 1.038 nan 8.190 nan 0.000 0.436 85 M N 6.218 125.654 119.600 -0.273 0.000 2.066 85 M HA 0.707 5.188 4.480 0.001 0.000 0.340 85 M C -1.581 174.723 176.300 0.006 0.000 1.053 85 M CA -0.339 54.879 55.300 -0.138 0.000 0.983 85 M CB 1.301 33.862 32.600 -0.065 0.000 1.520 85 M HN 0.579 nan 8.290 nan 0.000 0.428 86 V N 5.482 125.430 119.914 0.056 0.000 2.656 86 V HA 0.610 4.730 4.120 0.001 0.000 0.307 86 V C -0.994 175.211 176.094 0.185 0.000 1.051 86 V CA -0.792 61.640 62.300 0.219 0.000 0.893 86 V CB 2.170 34.235 31.823 0.404 0.000 0.999 86 V HN 0.974 nan 8.190 nan 0.000 0.426 87 R N 5.027 125.628 120.500 0.169 0.000 2.347 87 R HA 0.417 4.757 4.340 0.001 0.000 0.304 87 R C -0.100 176.277 176.300 0.128 0.000 1.072 87 R CA 0.017 56.190 56.100 0.121 0.000 0.980 87 R CB 0.669 31.022 30.300 0.089 0.000 0.986 87 R HN 0.744 nan 8.270 nan 0.000 0.448 88 Q N 2.981 122.845 119.800 0.106 0.000 2.256 88 Q HA 0.089 4.429 4.340 0.001 0.000 0.232 88 Q C 0.490 176.531 176.000 0.069 0.000 0.965 88 Q CA -0.290 55.571 55.803 0.097 0.000 0.908 88 Q CB 0.913 29.705 28.738 0.089 0.000 1.209 88 Q HN 0.657 nan 8.270 nan 0.000 0.489 89 K N 0.899 121.334 120.400 0.060 0.000 2.103 89 K HA -0.183 4.138 4.320 0.001 0.000 0.207 89 K C 0.630 177.250 176.600 0.033 0.000 1.048 89 K CA 1.799 58.111 56.287 0.042 0.000 0.930 89 K CB 0.130 32.651 32.500 0.035 0.000 0.716 89 K HN 0.608 nan 8.250 nan 0.000 0.444 90 D N -0.127 120.293 120.400 0.034 0.000 2.324 90 D HA -0.040 4.601 4.640 0.001 0.000 0.235 90 D C -0.148 176.167 176.300 0.025 0.000 1.095 90 D CA 0.248 54.263 54.000 0.026 0.000 0.871 90 D CB 0.113 40.928 40.800 0.024 0.000 0.906 90 D HN 0.196 nan 8.370 nan 0.000 0.522 91 K N -1.252 119.166 120.400 0.030 0.000 3.553 91 K HA -0.189 4.132 4.320 0.001 0.000 0.303 91 K C 0.308 176.925 176.600 0.028 0.000 1.327 91 K CA 1.024 57.326 56.287 0.026 0.000 0.983 91 K CB -1.976 30.532 32.500 0.014 0.000 1.275 91 K HN 0.458 nan 8.250 nan 0.000 0.453 92 S N 0.478 116.199 115.700 0.035 0.000 2.624 92 S HA 0.587 5.058 4.470 0.001 0.000 0.263 92 S C 0.325 174.958 174.600 0.055 0.000 1.287 92 S CA -0.760 57.464 58.200 0.040 0.000 0.990 92 S CB 1.108 64.334 63.200 0.043 0.000 0.950 92 S HN 0.242 nan 8.310 nan 0.000 0.561 93 I N 0.862 121.466 120.570 0.057 0.000 2.433 93 I HA 0.443 4.613 4.170 0.001 0.000 0.292 93 I C 0.060 176.225 176.117 0.080 0.000 1.001 93 I CA -0.578 60.762 61.300 0.068 0.000 1.119 93 I CB 1.838 39.867 38.000 0.049 0.000 1.289 93 I HN 0.591 nan 8.210 nan 0.000 0.438 94 K N 4.716 125.181 120.400 0.108 0.000 2.207 94 K HA 0.748 5.069 4.320 0.001 0.000 0.255 94 K C -1.358 175.289 176.600 0.079 0.000 0.941 94 K CA -0.763 55.605 56.287 0.136 0.000 0.825 94 K CB 2.705 35.342 32.500 0.228 0.000 1.119 94 K HN 0.263 nan 8.250 nan 0.000 0.430 95 V N 4.638 124.576 119.914 0.040 0.000 2.443 95 V HA 0.483 4.604 4.120 0.001 0.000 0.293 95 V C -1.007 175.072 176.094 -0.024 0.000 1.021 95 V CA -0.854 61.371 62.300 -0.126 0.000 0.848 95 V CB 0.529 32.239 31.823 -0.188 0.000 0.998 95 V HN 0.675 nan 8.190 nan 0.000 0.424 96 F N 3.236 123.153 119.950 -0.055 0.000 2.603 96 F HA 0.837 5.364 4.527 0.001 0.000 0.317 96 F C -0.895 174.932 175.800 0.046 0.000 1.066 96 F CA -1.737 56.275 58.000 0.021 0.000 0.941 96 F CB 1.290 40.278 39.000 -0.021 0.000 1.291 96 F HN 0.316 nan 8.300 nan 0.000 0.472 97 L N 2.786 124.243 121.223 0.390 0.000 2.499 97 L HA 0.189 4.529 4.340 0.001 0.000 0.273 97 L C 0.501 177.428 176.870 0.094 0.000 1.195 97 L CA 0.381 55.360 54.840 0.233 0.000 0.882 97 L CB -0.120 42.025 42.059 0.143 0.000 1.133 97 L HN 0.761 nan 8.230 nan 0.000 0.483 98 N N 5.096 123.762 118.700 -0.056 0.000 3.254 98 N HA 0.077 4.817 4.740 0.001 0.000 0.308 98 N C -1.044 174.431 175.510 -0.060 0.000 1.281 98 N CA 0.264 53.245 53.050 -0.114 0.000 1.212 98 N CB -0.301 38.056 38.487 -0.216 0.000 1.478 98 N HN 0.660 nan 8.380 nan 0.000 0.548 99 Q N 1.099 120.890 119.800 -0.015 0.000 2.280 99 Q HA 0.165 4.505 4.340 0.001 0.000 0.259 99 Q C -1.413 174.614 176.000 0.045 0.000 0.964 99 Q CA -0.612 55.198 55.803 0.012 0.000 0.844 99 Q CB 1.355 30.101 28.738 0.012 0.000 1.334 99 Q HN 0.352 nan 8.270 nan 0.000 0.423 100 C N 4.366 123.716 119.300 0.084 0.000 2.629 100 C HA 0.275 4.735 4.460 0.001 0.000 0.410 100 C C 1.563 176.660 174.990 0.177 0.000 1.339 100 C CA -0.061 59.065 59.018 0.180 0.000 1.810 100 C CB -0.253 27.607 27.740 0.200 0.000 2.549 100 C HN 0.933 nan 8.230 nan 0.000 0.589 101 R N 2.232 122.922 120.500 0.317 0.000 2.339 101 R HA -0.066 4.274 4.340 0.001 0.000 0.199 101 R C 1.841 178.299 176.300 0.262 0.000 1.018 101 R CA 0.631 56.957 56.100 0.378 0.000 1.036 101 R CB -0.320 30.368 30.300 0.647 0.000 0.899 101 R HN 0.857 nan 8.270 nan 0.000 0.473 102 H N 0.192 119.124 119.070 -0.230 0.000 2.265 102 H HA -0.022 4.534 4.556 0.001 0.000 0.305 102 H C 1.047 176.209 175.328 -0.276 0.000 1.054 102 H CA 1.217 56.912 56.048 -0.588 0.000 1.296 102 H CB 0.471 29.351 29.762 -1.469 0.000 1.395 102 H HN -0.082 nan 8.280 nan 0.000 0.502 103 R N -0.881 119.423 120.500 -0.327 0.000 2.569 103 R HA 0.173 4.513 4.340 0.001 0.000 0.422 103 R C 0.229 176.530 176.300 0.002 0.000 0.980 103 R CA 0.633 56.597 56.100 -0.227 0.000 1.164 103 R CB 0.644 30.729 30.300 -0.359 0.000 1.520 103 R HN 0.659 nan 8.270 nan 0.000 0.567 104 G N 0.669 109.489 108.800 0.033 0.000 2.157 104 G HA2 -0.310 3.650 3.960 0.001 0.000 0.239 104 G HA3 -0.310 3.650 3.960 0.001 0.000 0.239 104 G C 0.023 174.966 174.900 0.071 0.000 0.982 104 G CA 0.300 45.434 45.100 0.056 0.000 0.650 104 G HN 0.269 nan 8.290 nan 0.000 0.527 105 M N 1.198 120.869 119.600 0.117 0.000 2.245 105 M HA 0.490 4.970 4.480 0.001 0.000 0.344 105 M C 0.899 177.235 176.300 0.061 0.000 1.170 105 M CA -0.800 54.557 55.300 0.096 0.000 1.135 105 M CB 0.334 33.032 32.600 0.163 0.000 1.574 105 M HN 0.287 nan 8.290 nan 0.000 0.452 106 R N 3.906 124.421 120.500 0.025 0.000 2.480 106 R HA 0.020 4.360 4.340 0.001 0.000 0.303 106 R C 0.658 176.967 176.300 0.015 0.000 0.985 106 R CA -0.233 55.867 56.100 -0.001 0.000 1.051 106 R CB 0.160 30.454 30.300 -0.010 0.000 0.935 106 R HN 0.778 nan 8.270 nan 0.000 0.410 107 I N 3.394 123.949 120.570 -0.025 0.000 2.193 107 I HA -0.163 4.007 4.170 0.001 0.000 0.240 107 I C 1.199 177.306 176.117 -0.016 0.000 1.084 107 I CA 0.848 62.136 61.300 -0.019 0.000 1.365 107 I CB -0.829 37.066 38.000 -0.176 0.000 1.064 107 I HN 0.584 nan 8.210 nan 0.000 0.410 108 C N 2.551 121.771 119.300 -0.134 0.000 2.281 108 C HA 0.445 4.906 4.460 0.001 0.000 0.323 108 C C 1.615 176.573 174.990 -0.054 0.000 1.270 108 C CA -0.568 58.360 59.018 -0.150 0.000 1.559 108 C CB 0.050 27.514 27.740 -0.460 0.000 2.239 108 C HN 0.373 nan 8.230 nan 0.000 0.488 109 R N 2.667 123.183 120.500 0.027 0.000 2.334 109 R HA 0.153 4.493 4.340 0.001 0.000 0.212 109 R C 0.887 177.244 176.300 0.095 0.000 0.897 109 R CA 0.179 56.311 56.100 0.054 0.000 1.056 109 R CB 0.397 30.731 30.300 0.056 0.000 1.046 109 R HN 0.812 nan 8.270 nan 0.000 0.513 110 S N -0.611 115.185 115.700 0.160 0.000 2.690 110 S HA 0.232 4.703 4.470 0.001 0.000 0.291 110 S C 0.186 174.936 174.600 0.251 0.000 1.138 110 S CA -0.913 57.410 58.200 0.206 0.000 1.013 110 S CB 1.906 65.265 63.200 0.265 0.000 1.053 110 S HN -0.156 nan 8.310 nan 0.000 0.539 111 D N 1.159 121.653 120.400 0.157 0.000 2.097 111 D HA 0.279 4.919 4.640 0.001 0.000 0.195 111 D C 0.792 177.160 176.300 0.113 0.000 0.989 111 D CA 1.937 55.996 54.000 0.098 0.000 0.827 111 D CB -0.223 40.573 40.800 -0.007 0.000 0.966 111 D HN 0.842 nan 8.370 nan 0.000 0.456 112 A N -1.999 120.836 122.820 0.025 0.000 2.564 112 A HA 0.718 5.038 4.320 0.001 0.000 0.291 112 A C -0.051 177.152 177.584 -0.634 0.000 1.102 112 A CA -0.010 51.836 52.037 -0.318 0.000 0.660 112 A CB 1.286 20.144 19.000 -0.237 0.000 1.283 112 A HN 0.391 nan 8.150 nan 0.000 0.430 113 G N -0.183 107.981 108.800 -1.061 0.000 2.332 113 G HA2 0.330 4.291 3.960 0.001 0.000 0.265 113 G HA3 0.330 4.291 3.960 0.001 0.000 0.265 113 G C -1.657 172.790 174.900 -0.755 0.000 1.329 113 G CA -0.085 44.585 45.100 -0.717 0.000 0.949 113 G HN 1.214 nan 8.290 nan 0.000 0.476 114 N N 0.512 119.084 118.700 -0.214 0.000 2.314 114 N HA 0.667 5.408 4.740 0.001 0.000 0.294 114 N C -0.453 175.215 175.510 0.263 0.000 1.029 114 N CA 0.288 53.359 53.050 0.035 0.000 0.845 114 N CB 1.916 40.406 38.487 0.006 0.000 1.321 114 N HN 1.185 nan 8.380 nan 0.000 0.481 115 A N 2.941 125.935 122.820 0.290 0.000 2.350 115 A HA 0.456 4.776 4.320 0.001 0.000 0.324 115 A C 0.443 177.954 177.584 -0.122 0.000 1.118 115 A CA -0.549 51.468 52.037 -0.033 0.000 0.783 115 A CB 1.265 19.901 19.000 -0.607 0.000 1.236 115 A HN 0.777 nan 8.150 nan 0.000 0.457 116 K N 0.417 120.732 120.400 -0.142 0.000 2.334 116 K HA 0.458 4.778 4.320 0.001 0.000 0.195 116 K C 0.400 176.912 176.600 -0.147 0.000 1.045 116 K CA 1.066 57.292 56.287 -0.100 0.000 1.004 116 K CB 0.633 33.103 32.500 -0.050 0.000 0.837 116 K HN 0.808 nan 8.250 nan 0.000 0.510 117 A N 0.522 123.186 122.820 -0.259 0.000 2.610 117 A HA 0.676 4.996 4.320 0.001 0.000 0.291 117 A C -1.820 175.520 177.584 -0.407 0.000 1.086 117 A CA -0.763 51.141 52.037 -0.221 0.000 0.677 117 A CB 0.771 19.734 19.000 -0.061 0.000 1.278 117 A HN 0.057 nan 8.150 nan 0.000 0.414 118 F N 0.554 120.574 119.950 0.117 0.000 2.482 118 F HA 0.651 5.178 4.527 0.001 0.000 0.331 118 F C 0.343 176.285 175.800 0.237 0.000 1.115 118 F CA -0.198 57.882 58.000 0.134 0.000 0.955 118 F CB 2.985 42.060 39.000 0.126 0.000 1.136 118 F HN 0.434 nan 8.300 nan 0.000 0.452 119 T N 1.808 116.586 114.554 0.373 0.000 2.879 119 T HA 0.183 4.533 4.350 0.001 0.000 0.290 119 T C -0.965 173.921 174.700 0.311 0.000 0.993 119 T CA -0.569 61.718 62.100 0.312 0.000 0.975 119 T CB 1.364 70.340 68.868 0.179 0.000 0.981 119 T HN 0.758 nan 8.240 nan 0.000 0.439 120 C N 3.708 123.231 119.300 0.373 0.000 2.648 120 C HA 0.283 4.744 4.460 0.001 0.000 0.419 120 C C 2.164 177.287 174.990 0.222 0.000 1.352 120 C CA 0.229 59.433 59.018 0.310 0.000 1.816 120 C CB -0.800 27.168 27.740 0.380 0.000 2.598 120 C HN 1.069 nan 8.230 nan 0.000 0.598 121 S N 4.154 119.952 115.700 0.163 0.000 2.522 121 S HA -0.087 4.384 4.470 0.001 0.000 0.227 121 S C 1.383 176.052 174.600 0.115 0.000 0.986 121 S CA 0.660 58.928 58.200 0.112 0.000 0.929 121 S CB -0.401 62.836 63.200 0.060 0.000 0.769 121 S HN 0.948 nan 8.310 nan 0.000 0.529 122 Y N 1.341 121.618 120.300 -0.039 0.000 2.159 122 Y HA 0.005 4.556 4.550 0.001 0.000 0.285 122 Y C 1.960 177.653 175.900 -0.346 0.000 1.106 122 Y CA 1.229 59.191 58.100 -0.231 0.000 1.095 122 Y CB 0.219 38.533 38.460 -0.243 0.000 1.015 122 Y HN 0.400 nan 8.280 nan 0.000 0.491 123 H N -1.492 117.693 119.070 0.191 0.000 2.784 123 H HA 0.276 4.833 4.556 0.001 0.000 0.273 123 H C 0.941 176.385 175.328 0.194 0.000 1.112 123 H CA 0.463 56.572 56.048 0.101 0.000 1.162 123 H CB 1.121 30.853 29.762 -0.050 0.000 1.586 123 H HN 0.545 nan 8.280 nan 0.000 0.548 124 G N 0.246 109.219 108.800 0.288 0.000 2.136 124 G HA2 -0.270 3.690 3.960 0.001 0.000 0.242 124 G HA3 -0.270 3.690 3.960 0.001 0.000 0.242 124 G C -0.449 174.636 174.900 0.308 0.000 0.989 124 G CA -0.322 44.932 45.100 0.256 0.000 0.682 124 G HN 0.194 nan 8.290 nan 0.000 0.522 125 W N 0.769 122.095 121.300 0.043 0.000 2.322 125 W HA 0.563 5.224 4.660 0.001 0.000 0.328 125 W C 0.591 176.969 176.519 -0.236 0.000 1.395 125 W CA -0.036 57.236 57.345 -0.121 0.000 1.267 125 W CB 0.310 29.722 29.460 -0.079 0.000 1.259 125 W HN 0.723 nan 8.180 nan 0.000 0.560 126 A N 5.162 127.842 122.820 -0.233 0.000 2.330 126 A HA 0.810 5.130 4.320 0.001 0.000 0.327 126 A C -1.771 175.561 177.584 -0.421 0.000 1.155 126 A CA -0.545 51.378 52.037 -0.191 0.000 0.803 126 A CB 0.676 19.631 19.000 -0.076 0.000 1.208 126 A HN 0.488 nan 8.150 nan 0.000 0.477 127 Y N 0.755 121.121 120.300 0.110 0.000 2.524 127 Y HA 0.471 5.021 4.550 0.001 0.000 0.344 127 Y C 0.219 176.172 175.900 0.087 0.000 1.012 127 Y CA -1.052 57.096 58.100 0.081 0.000 1.068 127 Y CB 1.569 40.081 38.460 0.087 0.000 1.249 127 Y HN 0.836 nan 8.280 nan 0.000 0.468 128 D N 0.639 121.154 120.400 0.193 0.000 2.423 128 D HA 0.118 4.758 4.640 0.001 0.000 0.255 128 D C 0.942 177.383 176.300 0.236 0.000 1.174 128 D CA -0.612 53.470 54.000 0.136 0.000 1.008 128 D CB 0.608 41.448 40.800 0.066 0.000 1.101 128 D HN 0.632 nan 8.370 nan 0.000 0.516 129 I N -3.870 116.812 120.570 0.188 0.000 3.241 129 I HA 0.123 4.294 4.170 0.001 0.000 0.280 129 I C 1.264 177.595 176.117 0.358 0.000 1.320 129 I CA 0.644 62.147 61.300 0.339 0.000 1.413 129 I CB -0.412 37.701 38.000 0.189 0.000 1.060 129 I HN 0.320 nan 8.210 nan 0.000 0.500 130 A N 1.021 123.956 122.820 0.192 0.000 2.303 130 A HA 0.548 4.868 4.320 0.001 0.000 0.217 130 A C 1.903 179.431 177.584 -0.095 0.000 1.205 130 A CA 0.448 52.556 52.037 0.119 0.000 0.875 130 A CB -0.218 18.826 19.000 0.074 0.000 0.910 130 A HN 0.753 nan 8.150 nan 0.000 0.501 131 G N -0.417 108.180 108.800 -0.338 0.000 2.176 131 G HA2 -0.278 3.682 3.960 0.001 0.000 0.253 131 G HA3 -0.278 3.682 3.960 0.001 0.000 0.253 131 G C 0.295 175.057 174.900 -0.230 0.000 0.979 131 G CA 0.523 45.113 45.100 -0.850 0.000 0.641 131 G HN 0.660 nan 8.290 nan 0.000 0.530 132 K N 0.556 120.927 120.400 -0.048 0.000 2.416 132 K HA 0.489 4.809 4.320 0.001 0.000 0.283 132 K C 0.538 177.195 176.600 0.095 0.000 1.037 132 K CA -0.615 55.685 56.287 0.021 0.000 0.995 132 K CB 0.351 32.848 32.500 -0.005 0.000 0.938 132 K HN 0.280 nan 8.250 nan 0.000 0.475 133 L N 6.971 128.239 121.223 0.075 0.000 2.456 133 L HA 0.075 4.415 4.340 0.001 0.000 0.277 133 L C 0.497 177.247 176.870 -0.201 0.000 1.124 133 L CA 0.423 55.183 54.840 -0.132 0.000 0.880 133 L CB 0.690 42.676 42.059 -0.122 0.000 1.192 133 L HN 0.677 nan 8.230 nan 0.000 0.463 134 V N 1.646 121.425 119.914 -0.225 0.000 3.431 134 V HA 0.389 4.509 4.120 0.001 0.000 0.253 134 V C 0.602 176.570 176.094 -0.210 0.000 1.184 134 V CA 0.113 62.310 62.300 -0.172 0.000 1.104 134 V CB -0.182 31.581 31.823 -0.100 0.000 0.799 134 V HN 0.828 nan 8.190 nan 0.000 0.462 135 N N 0.134 118.665 118.700 -0.281 0.000 2.397 135 N HA 0.436 5.176 4.740 0.001 0.000 0.291 135 N C -1.931 173.350 175.510 -0.382 0.000 1.065 135 N CA -0.076 52.813 53.050 -0.268 0.000 0.884 135 N CB 2.875 41.256 38.487 -0.177 0.000 1.551 135 N HN 0.077 nan 8.380 nan 0.000 0.487 136 V N 4.791 124.459 119.914 -0.409 0.000 2.376 136 V HA 0.404 4.525 4.120 0.001 0.000 0.287 136 V C -2.129 173.825 176.094 -0.234 0.000 1.015 136 V CA -1.687 60.298 62.300 -0.526 0.000 0.834 136 V CB 1.619 32.933 31.823 -0.849 0.000 1.001 136 V HN 0.562 nan 8.190 nan 0.000 0.428 137 P HA 0.184 nan 4.420 nan 0.000 0.264 137 P C 0.017 177.313 177.300 -0.005 0.000 1.193 137 P CA 0.268 63.273 63.100 -0.158 0.000 0.763 137 P CB -0.081 31.588 31.700 -0.051 0.000 0.810 138 F N -0.221 119.747 119.950 0.030 0.000 3.091 138 F HA -0.244 4.284 4.527 0.001 0.000 0.288 138 F C 1.589 177.435 175.800 0.076 0.000 0.907 138 F CA 0.750 58.773 58.000 0.037 0.000 1.028 138 F CB -1.867 37.151 39.000 0.030 0.000 1.022 138 F HN 0.412 nan 8.300 nan 0.000 0.665 139 E N 1.026 121.317 120.200 0.152 0.000 2.072 139 E HA -0.232 4.118 4.350 0.001 0.000 0.191 139 E C 2.240 178.955 176.600 0.191 0.000 0.985 139 E CA 1.521 58.026 56.400 0.174 0.000 0.801 139 E CB 0.035 29.720 29.700 -0.025 0.000 0.750 139 E HN 0.617 nan 8.360 nan 0.000 0.452 140 K N 0.233 120.703 120.400 0.117 0.000 2.057 140 K HA -0.190 4.130 4.320 0.001 0.000 0.207 140 K C 1.835 178.491 176.600 0.094 0.000 1.049 140 K CA 1.708 58.051 56.287 0.093 0.000 0.931 140 K CB 0.118 32.655 32.500 0.061 0.000 0.714 140 K HN 0.006 nan 8.250 nan 0.000 0.440 141 E N -0.458 119.813 120.200 0.117 0.000 2.158 141 E HA -0.056 4.294 4.350 0.001 0.000 0.191 141 E C 1.437 178.040 176.600 0.004 0.000 0.982 141 E CA 1.201 57.645 56.400 0.072 0.000 0.823 141 E CB 0.182 29.948 29.700 0.109 0.000 0.766 141 E HN 0.405 nan 8.360 nan 0.000 0.468 142 A N -0.846 121.978 122.820 0.006 0.000 2.108 142 A HA 0.281 4.601 4.320 0.001 0.000 0.206 142 A C 0.429 177.774 177.584 -0.398 0.000 1.212 142 A CA -0.005 51.905 52.037 -0.211 0.000 0.843 142 A CB 0.254 19.087 19.000 -0.279 0.000 0.902 142 A HN 0.086 nan 8.150 nan 0.000 0.477 154 D N 5.130 125.198 120.400 -0.552 0.000 2.408 154 D HA 0.348 4.988 4.640 0.001 0.000 0.243 154 D C 0.519 176.407 176.300 -0.686 0.000 1.075 154 D CA -0.378 53.320 54.000 -0.505 0.000 0.832 154 D CB 2.167 42.843 40.800 -0.206 0.000 1.162 154 D HN 0.634 nan 8.370 nan 0.000 0.515 155 K N 2.003 121.995 120.400 -0.681 0.000 2.209 155 K HA -0.042 4.279 4.320 0.001 0.000 0.204 155 K C 1.679 178.136 176.600 -0.238 0.000 1.048 155 K CA 1.120 57.108 56.287 -0.499 0.000 0.940 155 K CB 0.129 32.393 32.500 -0.394 0.000 0.729 155 K HN 0.478 nan 8.250 nan 0.000 0.451 156 A N 0.807 123.506 122.820 -0.202 0.000 2.067 156 A HA -0.150 4.170 4.320 0.001 0.000 0.219 156 A C 1.570 179.076 177.584 -0.129 0.000 1.158 156 A CA 1.286 53.244 52.037 -0.132 0.000 0.661 156 A CB -0.156 18.775 19.000 -0.115 0.000 0.801 156 A HN 0.291 nan 8.150 nan 0.000 0.452 157 E N -2.403 117.691 120.200 -0.177 0.000 2.400 157 E HA -0.052 4.298 4.350 0.001 0.000 0.195 157 E C 0.397 176.756 176.600 -0.402 0.000 1.012 157 E CA 0.130 56.354 56.400 -0.294 0.000 0.875 157 E CB 0.034 29.509 29.700 -0.376 0.000 0.859 157 E HN 0.873 nan 8.360 nan 0.000 0.498 158 W N 0.974 122.221 121.300 -0.089 0.000 3.102 158 W HA 0.284 4.944 4.660 0.001 0.000 0.401 158 W C 0.875 177.502 176.519 0.180 0.000 1.070 158 W CA -0.547 56.835 57.345 0.062 0.000 1.921 158 W CB 0.721 30.238 29.460 0.095 0.000 1.118 158 W HN -0.087 nan 8.180 nan 0.000 0.647 159 G N 1.953 110.895 108.800 0.238 0.000 2.572 159 G HA2 0.336 4.297 3.960 0.001 0.000 0.261 159 G HA3 0.336 4.297 3.960 0.001 0.000 0.261 159 G C -2.184 172.816 174.900 0.166 0.000 1.197 159 G CA -0.989 44.266 45.100 0.258 0.000 0.870 159 G HN -0.262 nan 8.290 nan 0.000 0.548 160 P HA 0.061 nan 4.420 nan 0.000 0.269 160 P C -0.045 177.310 177.300 0.092 0.000 1.209 160 P CA -0.570 62.566 63.100 0.059 0.000 0.776 160 P CB 0.938 32.633 31.700 -0.008 0.000 0.876 161 L N 3.156 124.441 121.223 0.103 0.000 2.559 161 L HA -0.027 4.313 4.340 0.001 0.000 0.274 161 L C 0.578 177.650 176.870 0.337 0.000 1.205 161 L CA 0.884 55.800 54.840 0.126 0.000 0.907 161 L CB -0.374 41.664 42.059 -0.036 0.000 1.153 161 L HN 0.285 nan 8.230 nan 0.000 0.490 162 Q N 3.929 123.901 119.800 0.286 0.000 2.260 162 Q HA 0.617 4.957 4.340 0.001 0.000 0.242 162 Q C -0.505 175.691 176.000 0.326 0.000 0.932 162 Q CA -0.207 55.773 55.803 0.294 0.000 0.891 162 Q CB 1.580 30.418 28.738 0.166 0.000 1.222 162 Q HN 0.824 nan 8.270 nan 0.000 0.453 163 A N 2.104 124.967 122.820 0.072 0.000 2.356 163 A HA 0.577 4.898 4.320 0.001 0.000 0.323 163 A C -0.430 177.074 177.584 -0.133 0.000 1.119 163 A CA -0.745 51.159 52.037 -0.223 0.000 0.790 163 A CB 0.925 19.397 19.000 -0.880 0.000 1.273 163 A HN 0.676 nan 8.150 nan 0.000 0.452 164 R N 0.158 120.558 120.500 -0.166 0.000 2.537 164 R HA 0.387 4.727 4.340 0.001 0.000 0.280 164 R C -0.925 175.395 176.300 0.034 0.000 1.058 164 R CA 0.080 56.146 56.100 -0.057 0.000 1.057 164 R CB 0.461 30.703 30.300 -0.096 0.000 0.973 164 R HN 0.412 nan 8.270 nan 0.000 0.438 165 V N 1.783 121.793 119.914 0.160 0.000 2.540 165 V HA 0.738 4.858 4.120 0.001 0.000 0.302 165 V C -0.265 175.973 176.094 0.241 0.000 1.035 165 V CA -0.840 61.583 62.300 0.205 0.000 0.873 165 V CB 1.646 33.528 31.823 0.098 0.000 0.992 165 V HN 0.929 nan 8.190 nan 0.000 0.428 166 A N 2.895 125.866 122.820 0.252 0.000 2.486 166 A HA 0.864 5.184 4.320 0.001 0.000 0.300 166 A C -0.410 177.223 177.584 0.083 0.000 1.048 166 A CA -0.558 51.506 52.037 0.046 0.000 0.696 166 A CB 2.014 20.844 19.000 -0.282 0.000 1.278 166 A HN 0.658 nan 8.150 nan 0.000 0.405 167 T N 1.334 115.915 114.554 0.045 0.000 2.824 167 T HA 0.521 4.872 4.350 0.001 0.000 0.280 167 T C -1.406 173.353 174.700 0.098 0.000 0.995 167 T CA 0.122 62.272 62.100 0.083 0.000 1.009 167 T CB 0.695 69.565 68.868 0.003 0.000 0.955 167 T HN 0.479 nan 8.240 nan 0.000 0.452 168 Y N 3.050 123.383 120.300 0.056 0.000 2.376 168 Y HA 0.298 4.849 4.550 0.001 0.000 0.326 168 Y C 0.417 176.326 175.900 0.016 0.000 0.970 168 Y CA -0.875 57.229 58.100 0.006 0.000 1.248 168 Y CB 0.484 38.931 38.460 -0.022 0.000 1.117 168 Y HN 0.700 nan 8.280 nan 0.000 0.476 169 K N 4.677 124.835 120.400 -0.402 0.000 3.177 169 K HA -0.292 4.028 4.320 0.001 0.000 0.266 169 K C 0.935 177.465 176.600 -0.117 0.000 0.937 169 K CA 1.046 57.153 56.287 -0.301 0.000 0.702 169 K CB -1.636 30.613 32.500 -0.418 0.000 1.365 169 K HN 1.218 nan 8.250 nan 0.000 0.466 170 G N -0.715 107.989 108.800 -0.160 0.000 2.424 170 G HA2 -0.266 3.695 3.960 0.001 0.000 0.207 170 G HA3 -0.266 3.695 3.960 0.001 0.000 0.207 170 G C 0.143 174.776 174.900 -0.446 0.000 1.061 170 G CA -0.097 44.774 45.100 -0.382 0.000 0.657 170 G HN 0.182 nan 8.290 nan 0.000 0.508 171 L N 1.849 123.042 121.223 -0.049 0.000 2.371 171 L HA 0.591 4.932 4.340 0.001 0.000 0.272 171 L C 0.337 177.252 176.870 0.075 0.000 1.124 171 L CA -0.816 54.059 54.840 0.059 0.000 0.816 171 L CB 1.589 43.799 42.059 0.253 0.000 1.129 171 L HN 0.030 nan 8.230 nan 0.000 0.448 172 V N 3.249 123.133 119.914 -0.050 0.000 2.370 172 V HA 0.413 4.534 4.120 0.001 0.000 0.283 172 V C -0.298 175.730 176.094 -0.110 0.000 1.023 172 V CA -0.379 61.924 62.300 0.005 0.000 0.857 172 V CB 1.114 32.932 31.823 -0.007 0.000 0.985 172 V HN 0.374 nan 8.190 nan 0.000 0.443 173 F N 2.293 122.310 119.950 0.111 0.000 2.556 173 F HA 0.897 5.424 4.527 0.001 0.000 0.327 173 F C 0.428 176.399 175.800 0.285 0.000 1.059 173 F CA -0.556 57.565 58.000 0.202 0.000 0.953 173 F CB 2.077 41.209 39.000 0.220 0.000 1.227 173 F HN 0.587 nan 8.300 nan 0.000 0.478 174 A N 1.818 124.879 122.820 0.402 0.000 2.539 174 A HA 0.726 5.046 4.320 0.001 0.000 0.296 174 A C -1.651 175.684 177.584 -0.414 0.000 1.073 174 A CA -0.613 51.436 52.037 0.021 0.000 0.700 174 A CB 1.956 20.821 19.000 -0.225 0.000 1.296 174 A HN 0.653 nan 8.150 nan 0.000 0.405 175 N N 0.132 118.320 118.700 -0.853 0.000 2.324 175 N HA 0.282 5.023 4.740 0.001 0.000 0.285 175 N C -0.472 174.637 175.510 -0.668 0.000 1.076 175 N CA -0.524 51.932 53.050 -0.990 0.000 0.864 175 N CB 1.275 38.700 38.487 -1.769 0.000 1.632 175 N HN 0.695 nan 8.380 nan 0.000 0.478 176 W N 0.127 121.269 121.300 -0.264 0.000 2.523 176 W HA 0.135 4.795 4.660 0.001 0.000 0.278 176 W C 0.649 177.084 176.519 -0.140 0.000 1.236 176 W CA -0.201 57.053 57.345 -0.152 0.000 1.306 176 W CB 0.260 29.669 29.460 -0.084 0.000 1.101 176 W HN 0.407 nan 8.180 nan 0.000 0.577 177 D N 0.505 120.927 120.400 0.037 0.000 2.339 177 D HA 0.038 4.678 4.640 0.001 0.000 0.256 177 D C 1.095 177.363 176.300 -0.054 0.000 1.214 177 D CA 0.164 54.193 54.000 0.047 0.000 0.877 177 D CB 1.804 42.698 40.800 0.158 0.000 1.111 177 D HN -0.173 nan 8.370 nan 0.000 0.478 178 V N 3.880 123.795 119.914 0.002 0.000 3.078 178 V HA -0.165 3.956 4.120 0.001 0.000 0.265 178 V C 1.892 177.962 176.094 -0.040 0.000 1.122 178 V CA 1.423 63.714 62.300 -0.015 0.000 1.141 178 V CB -0.438 31.393 31.823 0.015 0.000 0.735 178 V HN 0.578 nan 8.190 nan 0.000 0.498 179 Q N -0.624 119.145 119.800 -0.050 0.000 2.281 179 Q HA 0.398 4.739 4.340 0.001 0.000 0.215 179 Q C 1.026 176.761 176.000 -0.442 0.000 0.867 179 Q CA 0.177 55.925 55.803 -0.090 0.000 0.940 179 Q CB 0.681 29.480 28.738 0.101 0.000 1.111 179 Q HN 0.625 nan 8.270 nan 0.000 0.513 180 A N 2.327 124.759 122.820 -0.647 0.000 2.406 180 A HA 0.312 4.632 4.320 0.001 0.000 0.243 180 A C -2.240 174.987 177.584 -0.594 0.000 1.082 180 A CA -0.955 50.375 52.037 -1.178 0.000 0.786 180 A CB -0.223 18.336 19.000 -0.735 0.000 1.029 180 A HN -0.037 nan 8.150 nan 0.000 0.495 181 P HA 0.129 nan 4.420 nan 0.000 0.272 181 P C -0.399 176.983 177.300 0.137 0.000 1.230 181 P CA -0.401 62.605 63.100 -0.157 0.000 0.788 181 P CB 0.403 32.011 31.700 -0.153 0.000 0.949 182 D N 1.626 122.062 120.400 0.059 0.000 2.362 182 D HA -0.063 4.577 4.640 0.001 0.000 0.238 182 D C 1.092 177.260 176.300 -0.220 0.000 1.212 182 D CA -0.400 53.615 54.000 0.025 0.000 0.902 182 D CB 0.685 41.457 40.800 -0.045 0.000 1.180 182 D HN 0.089 nan 8.370 nan 0.000 0.445 183 L N 0.668 121.470 121.223 -0.702 0.000 2.012 183 L HA -0.233 4.108 4.340 0.001 0.000 0.210 183 L C 2.363 178.975 176.870 -0.431 0.000 1.073 183 L CA 1.796 56.035 54.840 -1.002 0.000 0.748 183 L CB -0.741 40.640 42.059 -1.130 0.000 0.891 183 L HN 0.396 nan 8.230 nan 0.000 0.431 184 E N -0.810 119.234 120.200 -0.259 0.000 2.038 184 E HA -0.217 4.133 4.350 0.001 0.000 0.195 184 E C 2.052 178.598 176.600 -0.091 0.000 1.000 184 E CA 2.048 58.369 56.400 -0.132 0.000 0.803 184 E CB -0.854 28.808 29.700 -0.063 0.000 0.750 184 E HN 0.543 nan 8.360 nan 0.000 0.448 185 T N 0.937 115.444 114.554 -0.080 0.000 2.684 185 T HA -0.198 4.153 4.350 0.001 0.000 0.267 185 T C 1.786 176.471 174.700 -0.025 0.000 1.036 185 T CA 1.468 63.525 62.100 -0.073 0.000 1.148 185 T CB -0.593 68.210 68.868 -0.108 0.000 0.863 185 T HN 0.233 nan 8.240 nan 0.000 0.436 186 Y N 1.565 121.813 120.300 -0.087 0.000 2.165 186 Y HA -0.086 4.464 4.550 0.001 0.000 0.286 186 Y C 2.000 178.065 175.900 0.275 0.000 1.155 186 Y CA 1.176 59.377 58.100 0.168 0.000 1.164 186 Y CB -0.365 38.195 38.460 0.168 0.000 0.978 186 Y HN 0.136 nan 8.280 nan 0.000 0.513 187 L N -0.966 120.295 121.223 0.063 0.000 2.072 187 L HA 0.061 4.401 4.340 0.001 0.000 0.205 187 L C 2.038 178.915 176.870 0.012 0.000 1.079 187 L CA 0.655 55.408 54.840 -0.145 0.000 0.752 187 L CB -1.276 40.567 42.059 -0.360 0.000 0.906 187 L HN 0.499 nan 8.230 nan 0.000 0.436 188 G N 1.573 110.400 108.800 0.045 0.000 2.596 188 G HA2 -0.431 3.530 3.960 0.001 0.000 0.295 188 G HA3 -0.431 3.530 3.960 0.001 0.000 0.295 188 G C 0.345 175.320 174.900 0.125 0.000 1.240 188 G CA 0.527 45.693 45.100 0.109 0.000 0.985 188 G HN 0.539 nan 8.290 nan 0.000 0.555 189 D N 1.175 121.709 120.400 0.224 0.000 2.352 189 D HA 0.422 5.063 4.640 0.001 0.000 0.232 189 D C 1.950 178.402 176.300 0.253 0.000 1.055 189 D CA 1.576 55.719 54.000 0.237 0.000 0.891 189 D CB -0.508 40.483 40.800 0.318 0.000 0.897 189 D HN 1.009 nan 8.370 nan 0.000 0.529 190 A N 0.320 123.320 122.820 0.300 0.000 2.169 190 A HA 0.035 4.356 4.320 0.001 0.000 0.212 190 A C 2.188 179.820 177.584 0.080 0.000 1.153 190 A CA 0.131 52.332 52.037 0.273 0.000 0.756 190 A CB -0.343 18.834 19.000 0.295 0.000 0.813 190 A HN 0.100 nan 8.150 nan 0.000 0.471 191 R N 0.026 120.513 120.500 -0.021 0.000 2.083 191 R HA -0.116 4.224 4.340 0.001 0.000 0.237 191 R C -0.778 175.505 176.300 -0.028 0.000 1.137 191 R CA 1.902 57.956 56.100 -0.077 0.000 0.951 191 R CB -1.400 28.873 30.300 -0.046 0.000 0.851 191 R HN 0.355 nan 8.270 nan 0.000 0.434 192 P HA -0.184 nan 4.420 nan 0.000 0.216 192 P C 0.576 177.618 177.300 -0.430 0.000 1.150 192 P CA 1.484 64.379 63.100 -0.342 0.000 0.843 192 P CB -0.058 31.292 31.700 -0.584 0.000 0.787 193 Y N -1.971 118.203 120.300 -0.211 0.000 2.337 193 Y HA 0.003 4.553 4.550 0.001 0.000 0.293 193 Y C 2.500 178.407 175.900 0.013 0.000 1.123 193 Y CA 0.768 58.764 58.100 -0.172 0.000 1.201 193 Y CB -0.913 37.407 38.460 -0.233 0.000 1.011 193 Y HN -0.131 nan 8.280 nan 0.000 0.545 194 M N -0.310 119.403 119.600 0.189 0.000 2.175 194 M HA -0.198 4.282 4.480 0.001 0.000 0.264 194 M C 1.083 177.450 176.300 0.110 0.000 1.063 194 M CA 1.442 56.858 55.300 0.193 0.000 1.119 194 M CB -0.215 32.475 32.600 0.149 0.000 1.377 194 M HN 0.142 nan 8.290 nan 0.000 0.415 195 D N 0.062 120.511 120.400 0.083 0.000 2.264 195 D HA -0.081 4.560 4.640 0.001 0.000 0.208 195 D C 2.028 178.312 176.300 -0.027 0.000 0.966 195 D CA 0.890 54.915 54.000 0.042 0.000 0.864 195 D CB -0.221 40.590 40.800 0.018 0.000 0.933 195 D HN 0.157 nan 8.370 nan 0.000 0.499 196 V N 0.814 120.706 119.914 -0.037 0.000 2.469 196 V HA -0.232 3.888 4.120 0.001 0.000 0.251 196 V C 2.278 178.418 176.094 0.075 0.000 1.064 196 V CA 1.456 63.743 62.300 -0.022 0.000 1.066 196 V CB -0.319 31.517 31.823 0.021 0.000 0.667 196 V HN 0.257 nan 8.190 nan 0.000 0.461 197 M N -1.403 118.248 119.600 0.085 0.000 2.552 197 M HA 0.130 4.610 4.480 0.001 0.000 0.264 197 M C 1.742 178.056 176.300 0.024 0.000 1.159 197 M CA 1.389 56.745 55.300 0.093 0.000 1.176 197 M CB 0.312 32.908 32.600 -0.008 0.000 1.327 197 M HN 0.229 nan 8.290 nan 0.000 0.481 198 L N -0.836 120.386 121.223 -0.001 0.000 2.513 198 L HA 0.115 4.456 4.340 0.001 0.000 0.222 198 L C 0.381 177.243 176.870 -0.014 0.000 1.096 198 L CA 0.341 55.181 54.840 0.001 0.000 0.857 198 L CB 0.198 42.275 42.059 0.029 0.000 1.026 198 L HN 0.164 nan 8.230 nan 0.000 0.469 199 D N -0.535 119.850 120.400 -0.024 0.000 2.891 199 D HA 0.126 4.767 4.640 0.001 0.000 0.312 199 D C 1.393 177.656 176.300 -0.061 0.000 1.354 199 D CA 0.024 53.998 54.000 -0.044 0.000 0.838 199 D CB 0.366 41.146 40.800 -0.033 0.000 1.117 199 D HN -0.038 nan 8.370 nan 0.000 0.473 200 R N -0.816 119.647 120.500 -0.063 0.000 2.223 200 R HA 0.172 4.513 4.340 0.001 0.000 0.198 200 R C 0.283 176.537 176.300 -0.076 0.000 0.984 200 R CA 0.674 56.715 56.100 -0.098 0.000 1.018 200 R CB 0.467 30.699 30.300 -0.114 0.000 0.945 200 R HN 0.194 nan 8.270 nan 0.000 0.479 201 T N -2.049 112.479 114.554 -0.044 0.000 2.916 201 T HA 0.255 4.605 4.350 0.001 0.000 0.305 201 T C -2.360 172.322 174.700 -0.030 0.000 1.119 201 T CA -1.767 60.315 62.100 -0.030 0.000 1.008 201 T CB 2.522 71.390 68.868 -0.001 0.000 1.129 201 T HN -0.236 nan 8.240 nan 0.000 0.480 202 P HA 0.030 nan 4.420 nan 0.000 0.223 202 P C 1.342 178.627 177.300 -0.025 0.000 1.151 202 P CA 0.632 63.713 63.100 -0.032 0.000 0.787 202 P CB -0.201 31.480 31.700 -0.030 0.000 0.788 203 A N -0.318 122.494 122.820 -0.014 0.000 2.167 203 A HA 0.401 4.721 4.320 0.001 0.000 0.214 203 A C 1.250 178.832 177.584 -0.003 0.000 1.151 203 A CA 0.855 52.888 52.037 -0.007 0.000 0.735 203 A CB -1.239 17.762 19.000 0.001 0.000 0.802 203 A HN 0.397 nan 8.150 nan 0.000 0.467 204 G N -1.082 107.715 108.800 -0.006 0.000 2.855 204 G HA2 0.017 3.977 3.960 0.001 0.000 0.352 204 G HA3 0.017 3.977 3.960 0.001 0.000 0.352 204 G C 0.074 174.990 174.900 0.026 0.000 1.415 204 G CA -0.106 44.997 45.100 0.006 0.000 0.871 204 G HN 1.474 nan 8.290 nan 0.000 0.543 205 T N -2.739 111.852 114.554 0.061 0.000 2.918 205 T HA 0.702 5.052 4.350 0.001 0.000 0.283 205 T C 0.164 174.872 174.700 0.013 0.000 1.001 205 T CA -0.049 62.073 62.100 0.038 0.000 1.041 205 T CB 2.079 70.971 68.868 0.040 0.000 1.028 205 T HN 1.960 nan 8.240 nan 0.000 0.511 206 V N 0.626 120.449 119.914 -0.153 0.000 2.864 206 V HA 0.767 4.888 4.120 0.001 0.000 0.314 206 V C -0.243 175.574 176.094 -0.461 0.000 1.073 206 V CA -1.005 61.103 62.300 -0.319 0.000 0.956 206 V CB 1.701 33.441 31.823 -0.139 0.000 1.023 206 V HN 1.391 nan 8.190 nan 0.000 0.435 207 A N 6.213 128.642 122.820 -0.650 0.000 2.320 207 A HA 0.643 4.963 4.320 0.001 0.000 0.287 207 A C -0.095 177.391 177.584 -0.163 0.000 1.181 207 A CA -0.400 51.411 52.037 -0.377 0.000 0.831 207 A CB -0.017 18.610 19.000 -0.621 0.000 1.102 207 A HN 0.800 nan 8.150 nan 0.000 0.513 208 I N 2.422 122.978 120.570 -0.023 0.000 2.710 208 I HA 0.114 4.284 4.170 0.001 0.000 0.286 208 I C 1.537 177.689 176.117 0.060 0.000 1.181 208 I CA 0.271 61.585 61.300 0.023 0.000 1.430 208 I CB 0.542 38.582 38.000 0.065 0.000 1.367 208 I HN 0.783 nan 8.210 nan 0.000 0.577 209 G N 4.011 112.835 108.800 0.040 0.000 2.562 209 G HA2 0.405 4.365 3.960 0.001 0.000 0.233 209 G HA3 0.405 4.365 3.960 0.001 0.000 0.233 209 G C 0.288 175.234 174.900 0.078 0.000 1.266 209 G CA 0.364 45.495 45.100 0.053 0.000 0.852 209 G HN 1.198 nan 8.290 nan 0.000 0.581 210 G N -0.248 108.592 108.800 0.066 0.000 2.721 210 G HA2 0.193 4.153 3.960 0.001 0.000 0.686 210 G HA3 0.193 4.153 3.960 0.001 0.000 0.686 210 G C -0.525 174.425 174.900 0.083 0.000 1.236 210 G CA 0.032 45.162 45.100 0.050 0.000 0.786 210 G HN 1.255 nan 8.290 nan 0.000 0.616 211 M N 1.589 121.203 119.600 0.023 0.000 2.183 211 M HA 0.392 4.872 4.480 0.001 0.000 0.277 211 M C -0.006 176.306 176.300 0.019 0.000 0.995 211 M CA -0.677 54.652 55.300 0.049 0.000 0.969 211 M CB 1.422 33.971 32.600 -0.086 0.000 1.659 211 M HN 0.705 nan 8.290 nan 0.000 0.462 212 Q N 3.819 123.713 119.800 0.155 0.000 2.332 212 Q HA 0.335 4.675 4.340 0.001 0.000 0.263 212 Q C -1.133 174.989 176.000 0.203 0.000 0.979 212 Q CA 0.237 56.183 55.803 0.240 0.000 0.885 212 Q CB 1.059 30.065 28.738 0.447 0.000 1.218 212 Q HN 0.472 nan 8.270 nan 0.000 0.405 213 K N 2.424 122.940 120.400 0.193 0.000 2.471 213 K HA 0.558 4.878 4.320 0.001 0.000 0.252 213 K C -1.479 175.371 176.600 0.416 0.000 0.938 213 K CA -0.599 55.739 56.287 0.086 0.000 0.796 213 K CB 1.417 33.732 32.500 -0.309 0.000 1.161 213 K HN 0.632 nan 8.250 nan 0.000 0.425 214 W N -0.165 121.248 121.300 0.189 0.000 3.042 214 W HA 0.667 5.327 4.660 0.001 0.000 0.342 214 W C -1.833 174.832 176.519 0.243 0.000 1.240 214 W CA -1.110 56.348 57.345 0.188 0.000 1.166 214 W CB 0.541 30.102 29.460 0.167 0.000 1.469 214 W HN 0.095 nan 8.180 nan 0.000 0.579 215 V N 3.050 123.189 119.914 0.375 0.000 2.409 215 V HA 0.446 4.566 4.120 0.001 0.000 0.291 215 V C -0.233 176.041 176.094 0.300 0.000 1.020 215 V CA -0.845 61.603 62.300 0.246 0.000 0.848 215 V CB 1.009 32.949 31.823 0.194 0.000 0.990 215 V HN 0.503 nan 8.190 nan 0.000 0.430 216 I N 7.043 127.771 120.570 0.264 0.000 2.378 216 I HA 0.392 4.563 4.170 0.001 0.000 0.291 216 I C -2.208 174.028 176.117 0.199 0.000 0.992 216 I CA -2.120 59.356 61.300 0.294 0.000 1.154 216 I CB 2.609 40.863 38.000 0.423 0.000 1.315 216 I HN 0.408 nan 8.210 nan 0.000 0.448 217 P HA 0.090 nan 4.420 nan 0.000 0.237 217 P C -0.661 176.705 177.300 0.110 0.000 1.788 217 P CA -0.043 63.125 63.100 0.114 0.000 1.061 217 P CB -0.318 31.438 31.700 0.094 0.000 1.967 218 C N 0.494 119.859 119.300 0.108 0.000 3.311 218 C HA 0.468 4.929 4.460 0.001 0.000 0.325 218 C C -0.284 174.757 174.990 0.085 0.000 1.352 218 C CA -1.165 57.913 59.018 0.100 0.000 1.308 218 C CB 1.186 28.974 27.740 0.080 0.000 1.619 218 C HN 0.348 nan 8.230 nan 0.000 0.469 219 N N 1.681 120.472 118.700 0.151 0.000 2.492 219 N HA 0.060 4.800 4.740 0.001 0.000 0.260 219 N C 1.279 176.692 175.510 -0.160 0.000 1.215 219 N CA 0.437 53.480 53.050 -0.012 0.000 0.923 219 N CB 0.681 39.079 38.487 -0.148 0.000 1.092 219 N HN 1.005 nan 8.380 nan 0.000 0.448 220 W N 4.722 125.937 121.300 -0.143 0.000 2.374 220 W HA -0.098 4.562 4.660 0.001 0.000 0.288 220 W C 0.829 177.114 176.519 -0.390 0.000 1.218 220 W CA 0.349 57.545 57.345 -0.247 0.000 1.245 220 W CB -0.467 28.984 29.460 -0.015 0.000 1.126 220 W HN 0.510 nan 8.180 nan 0.000 0.545 221 K N 0.319 120.081 120.400 -1.063 0.000 2.211 221 K HA -0.108 4.212 4.320 0.001 0.000 0.203 221 K C 1.905 178.150 176.600 -0.593 0.000 1.050 221 K CA 1.589 57.253 56.287 -1.039 0.000 0.945 221 K CB -0.635 31.122 32.500 -1.239 0.000 0.732 221 K HN 0.121 nan 8.250 nan 0.000 0.451 222 F N 0.975 120.620 119.950 -0.508 0.000 2.102 222 F HA -0.243 4.284 4.527 0.001 0.000 0.298 222 F C 2.597 177.923 175.800 -0.789 0.000 1.105 222 F CA 0.998 58.618 58.000 -0.633 0.000 1.239 222 F CB -0.274 38.170 39.000 -0.927 0.000 0.991 222 F HN 0.053 nan 8.300 nan 0.000 0.474 223 A N 0.038 122.236 122.820 -1.037 0.000 1.873 223 A HA -0.046 4.275 4.320 0.001 0.000 0.215 223 A C 2.337 179.514 177.584 -0.679 0.000 1.186 223 A CA 1.515 52.761 52.037 -1.319 0.000 0.616 223 A CB -1.261 16.295 19.000 -2.408 0.000 0.823 223 A HN 0.310 nan 8.150 nan 0.000 0.442 224 A N -0.410 122.043 122.820 -0.612 0.000 1.883 224 A HA -0.213 4.107 4.320 0.001 0.000 0.217 224 A C 2.079 179.691 177.584 0.047 0.000 1.186 224 A CA 1.822 53.812 52.037 -0.079 0.000 0.624 224 A CB -0.555 18.501 19.000 0.094 0.000 0.822 224 A HN 0.628 nan 8.150 nan 0.000 0.444 225 E N -0.641 119.509 120.200 -0.082 0.000 2.106 225 E HA -0.247 4.103 4.350 0.001 0.000 0.192 225 E C 2.204 178.863 176.600 0.098 0.000 0.984 225 E CA 1.292 57.673 56.400 -0.031 0.000 0.806 225 E CB -0.154 29.523 29.700 -0.039 0.000 0.750 225 E HN 0.778 nan 8.360 nan 0.000 0.458 226 Q N -0.621 119.269 119.800 0.150 0.000 2.050 226 Q HA -0.154 4.186 4.340 0.001 0.000 0.202 226 Q C 1.760 177.824 176.000 0.105 0.000 0.980 226 Q CA 1.422 57.310 55.803 0.141 0.000 0.840 226 Q CB -0.068 28.817 28.738 0.245 0.000 0.898 226 Q HN 0.262 nan 8.270 nan 0.000 0.424 227 F N -0.896 119.152 119.950 0.163 0.000 2.661 227 F HA -0.087 4.440 4.527 0.001 0.000 0.298 227 F C 2.311 178.295 175.800 0.307 0.000 1.137 227 F CA 0.294 58.441 58.000 0.245 0.000 1.454 227 F CB -0.386 38.818 39.000 0.340 0.000 1.103 227 F HN 0.297 nan 8.300 nan 0.000 0.577 228 C N -1.720 117.797 119.300 0.361 0.000 2.505 228 C HA 0.056 4.517 4.460 0.001 0.000 0.279 228 C C 2.608 177.766 174.990 0.280 0.000 1.316 228 C CA 1.453 60.634 59.018 0.272 0.000 1.720 228 C CB -0.631 27.195 27.740 0.143 0.000 2.050 228 C HN 0.412 nan 8.230 nan 0.000 0.493 229 S N -1.608 114.212 115.700 0.200 0.000 2.733 229 S HA 0.175 4.645 4.470 0.001 0.000 0.270 229 S C -0.472 174.184 174.600 0.094 0.000 1.062 229 S CA -0.032 58.267 58.200 0.165 0.000 1.256 229 S CB -0.259 62.988 63.200 0.078 0.000 1.187 229 S HN 0.598 nan 8.310 nan 0.000 0.666 230 D N 1.825 122.179 120.400 -0.077 0.000 2.493 230 D HA 0.337 4.977 4.640 0.001 0.000 0.235 230 D C 0.489 176.743 176.300 -0.077 0.000 1.117 230 D CA -0.232 53.777 54.000 0.015 0.000 0.930 230 D CB 0.998 41.849 40.800 0.084 0.000 1.010 230 D HN 0.273 nan 8.370 nan 0.000 0.514 231 M N 3.099 122.705 119.600 0.010 0.000 2.435 231 M HA 0.065 4.546 4.480 0.001 0.000 0.265 231 M C 1.413 177.919 176.300 0.344 0.000 1.104 231 M CA 0.758 56.122 55.300 0.107 0.000 1.140 231 M CB -0.221 32.405 32.600 0.044 0.000 1.372 231 M HN 0.458 nan 8.290 nan 0.000 0.456 232 Y N 0.697 121.172 120.300 0.291 0.000 2.096 232 Y HA -0.457 4.093 4.550 0.001 0.000 0.278 232 Y C 2.646 178.542 175.900 -0.006 0.000 1.192 232 Y CA 2.378 60.529 58.100 0.085 0.000 1.143 232 Y CB -0.385 38.118 38.460 0.071 0.000 0.963 232 Y HN 0.571 nan 8.280 nan 0.000 0.505 233 H N -0.973 118.081 119.070 -0.027 0.000 2.421 233 H HA -0.084 4.473 4.556 0.001 0.000 0.298 233 H C 1.980 177.252 175.328 -0.094 0.000 1.087 233 H CA 1.386 57.345 56.048 -0.148 0.000 1.330 233 H CB -0.648 29.067 29.762 -0.078 0.000 1.388 233 H HN 0.440 nan 8.280 nan 0.000 0.526 234 A N 0.995 123.347 122.820 -0.780 0.000 1.975 234 A HA 0.167 4.488 4.320 0.001 0.000 0.215 234 A C 2.631 180.215 177.584 0.001 0.000 1.170 234 A CA 0.730 52.562 52.037 -0.342 0.000 0.656 234 A CB -0.747 18.137 19.000 -0.193 0.000 0.821 234 A HN 0.563 nan 8.150 nan 0.000 0.449 235 G N -0.848 107.994 108.800 0.070 0.000 2.920 235 G HA2 0.227 4.188 3.960 0.001 0.000 0.208 235 G HA3 0.227 4.188 3.960 0.001 0.000 0.208 235 G C 1.077 175.923 174.900 -0.090 0.000 1.159 235 G CA 1.483 46.675 45.100 0.154 0.000 0.784 235 G HN 0.607 nan 8.290 nan 0.000 0.535 236 T N -2.763 111.663 114.554 -0.213 0.000 3.330 236 T HA 0.137 4.488 4.350 0.001 0.000 0.185 236 T C 2.084 176.663 174.700 -0.200 0.000 0.874 236 T CA 1.465 63.404 62.100 -0.268 0.000 1.268 236 T CB 0.124 68.707 68.868 -0.476 0.000 1.866 236 T HN 0.071 nan 8.240 nan 0.000 0.395 237 T N -1.171 113.244 114.554 -0.231 0.000 2.987 237 T HA 0.170 4.520 4.350 0.001 0.000 0.248 237 T C 2.027 176.592 174.700 -0.225 0.000 0.997 237 T CA 0.757 62.741 62.100 -0.194 0.000 1.013 237 T CB -0.836 67.926 68.868 -0.177 0.000 1.077 237 T HN 0.364 nan 8.240 nan 0.000 0.483 238 T N 1.741 116.116 114.554 -0.299 0.000 2.759 238 T HA -0.114 4.236 4.350 0.001 0.000 0.269 238 T C 0.919 175.286 174.700 -0.555 0.000 1.042 238 T CA 1.345 63.174 62.100 -0.452 0.000 1.140 238 T CB -0.325 68.213 68.868 -0.549 0.000 0.864 238 T HN 0.521 nan 8.240 nan 0.000 0.455 239 H N 0.001 118.953 119.070 -0.196 0.000 2.467 239 H HA 0.403 4.960 4.556 0.001 0.000 0.275 239 H C 1.447 176.578 175.328 -0.328 0.000 1.131 239 H CA -0.351 55.485 56.048 -0.354 0.000 0.989 239 H CB -0.182 29.338 29.762 -0.402 0.000 1.696 239 H HN 0.277 nan 8.280 nan 0.000 0.574 240 L N 0.514 121.648 121.223 -0.149 0.000 2.083 240 L HA -0.187 4.154 4.340 0.001 0.000 0.209 240 L C 2.470 179.253 176.870 -0.144 0.000 1.083 240 L CA 1.755 56.521 54.840 -0.123 0.000 0.752 240 L CB -0.277 41.718 42.059 -0.107 0.000 0.899 240 L HN 0.268 nan 8.230 nan 0.000 0.433 241 S N -0.384 115.215 115.700 -0.169 0.000 2.387 241 S HA -0.063 4.407 4.470 0.001 0.000 0.226 241 S C 2.113 176.574 174.600 -0.231 0.000 1.026 241 S CA 0.709 58.811 58.200 -0.164 0.000 0.972 241 S CB -0.951 62.165 63.200 -0.141 0.000 0.814 241 S HN 0.402 nan 8.310 nan 0.000 0.477 242 G N 2.592 111.144 108.800 -0.412 0.000 2.440 242 G HA2 -0.097 3.864 3.960 0.001 0.000 0.218 242 G HA3 -0.097 3.864 3.960 0.001 0.000 0.218 242 G C 1.359 175.975 174.900 -0.474 0.000 1.154 242 G CA 1.048 45.689 45.100 -0.765 0.000 0.767 242 G HN 0.445 nan 8.290 nan 0.000 0.552 243 I N 0.548 120.925 120.570 -0.323 0.000 2.142 243 I HA -0.098 4.073 4.170 0.001 0.000 0.240 243 I C 2.682 178.771 176.117 -0.046 0.000 1.078 243 I CA 0.706 61.971 61.300 -0.058 0.000 1.343 243 I CB -1.311 36.676 38.000 -0.023 0.000 1.046 243 I HN 0.131 nan 8.210 nan 0.000 0.405 244 L N 1.425 122.600 121.223 -0.080 0.000 2.081 244 L HA -0.179 4.161 4.340 0.001 0.000 0.212 244 L C 2.515 179.356 176.870 -0.048 0.000 1.080 244 L CA 2.153 56.958 54.840 -0.059 0.000 0.754 244 L CB -0.752 41.265 42.059 -0.070 0.000 0.893 244 L HN 0.230 nan 8.230 nan 0.000 0.433 245 A N -1.263 121.520 122.820 -0.063 0.000 2.015 245 A HA 0.004 4.324 4.320 0.001 0.000 0.219 245 A C 2.184 179.760 177.584 -0.013 0.000 1.163 245 A CA 1.416 53.426 52.037 -0.044 0.000 0.646 245 A CB -1.043 17.922 19.000 -0.059 0.000 0.806 245 A HN 0.526 nan 8.150 nan 0.000 0.448 246 G N -0.492 108.313 108.800 0.009 0.000 2.833 246 G HA2 0.357 4.317 3.960 0.001 0.000 0.210 246 G HA3 0.357 4.317 3.960 0.001 0.000 0.210 246 G C 0.683 175.594 174.900 0.019 0.000 1.139 246 G CA 0.364 45.482 45.100 0.030 0.000 0.771 246 G HN 0.647 nan 8.290 nan 0.000 0.535 247 I N -0.643 119.933 120.570 0.010 0.000 2.662 247 I HA 0.485 4.655 4.170 0.001 0.000 0.291 247 I C -2.429 173.689 176.117 0.002 0.000 1.046 247 I CA -2.293 59.011 61.300 0.006 0.000 1.361 247 I CB 0.592 38.593 38.000 0.002 0.000 1.429 247 I HN -0.255 nan 8.210 nan 0.000 0.558 248 P HA 0.077 nan 4.420 nan 0.000 0.263 248 P C -2.069 175.230 177.300 -0.003 0.000 1.175 248 P CA -0.611 62.491 63.100 0.002 0.000 0.761 248 P CB -0.110 31.592 31.700 0.004 0.000 0.794 249 P HA -0.194 nan 4.420 nan 0.000 0.217 249 P C 1.109 178.404 177.300 -0.008 0.000 1.148 249 P CA 1.487 64.583 63.100 -0.008 0.000 0.828 249 P CB 0.085 31.780 31.700 -0.008 0.000 0.783 250 E N -0.876 119.320 120.200 -0.006 0.000 2.122 250 E HA -0.014 4.336 4.350 0.001 0.000 0.190 250 E C 1.170 177.767 176.600 -0.006 0.000 0.977 250 E CA 0.216 56.613 56.400 -0.005 0.000 0.820 250 E CB -0.186 29.512 29.700 -0.003 0.000 0.770 250 E HN 0.348 nan 8.360 nan 0.000 0.462 251 M N 1.012 120.609 119.600 -0.005 0.000 2.241 251 M HA 0.261 4.741 4.480 0.001 0.000 0.335 251 M C -0.856 175.439 176.300 -0.009 0.000 1.122 251 M CA -0.068 55.229 55.300 -0.005 0.000 1.164 251 M CB 0.941 33.539 32.600 -0.002 0.000 1.459 251 M HN -0.335 nan 8.290 nan 0.000 0.461 252 D N 1.554 121.948 120.400 -0.010 0.000 2.340 252 D HA 0.366 5.006 4.640 0.001 0.000 0.243 252 D C 0.730 177.021 176.300 -0.015 0.000 0.988 252 D CA -0.672 53.319 54.000 -0.014 0.000 0.959 252 D CB 1.521 42.312 40.800 -0.015 0.000 1.226 252 D HN 0.690 nan 8.370 nan 0.000 0.509 253 L N 0.568 121.779 121.223 -0.020 0.000 2.129 253 L HA -0.215 4.125 4.340 0.001 0.000 0.212 253 L C 2.105 178.965 176.870 -0.017 0.000 1.087 253 L CA 1.373 56.200 54.840 -0.022 0.000 0.757 253 L CB -0.464 41.576 42.059 -0.032 0.000 0.896 253 L HN 0.474 nan 8.230 nan 0.000 0.434 254 S N -1.244 114.447 115.700 -0.016 0.000 2.469 254 S HA -0.214 4.256 4.470 0.001 0.000 0.238 254 S C 1.668 176.263 174.600 -0.007 0.000 0.998 254 S CA 0.805 58.998 58.200 -0.012 0.000 0.957 254 S CB -0.243 62.950 63.200 -0.012 0.000 0.764 254 S HN 0.555 nan 8.310 nan 0.000 0.514 255 Q N 0.865 120.662 119.800 -0.006 0.000 2.398 255 Q HA 0.381 4.721 4.340 0.001 0.000 0.204 255 Q C 0.687 176.686 176.000 -0.000 0.000 0.932 255 Q CA 0.396 56.197 55.803 -0.002 0.000 0.916 255 Q CB -0.015 28.722 28.738 -0.002 0.000 1.024 255 Q HN 0.687 nan 8.270 nan 0.000 0.504 256 A N 1.575 124.393 122.820 -0.003 0.000 2.409 256 A HA 0.145 4.466 4.320 0.001 0.000 0.267 256 A C -0.219 177.365 177.584 0.000 0.000 1.127 256 A CA -0.269 51.768 52.037 -0.001 0.000 0.795 256 A CB 0.331 19.329 19.000 -0.002 0.000 1.061 256 A HN 0.108 nan 8.150 nan 0.000 0.502 257 Q N 2.330 122.131 119.800 0.001 0.000 2.297 257 Q HA 0.384 4.725 4.340 0.001 0.000 0.267 257 Q C -0.793 175.204 176.000 -0.006 0.000 1.006 257 Q CA 0.399 56.203 55.803 0.001 0.000 0.896 257 Q CB 0.098 28.838 28.738 0.003 0.000 1.186 257 Q HN 0.604 nan 8.270 nan 0.000 0.392 258 I N 8.049 128.622 120.570 0.006 0.000 2.396 258 I HA 0.226 4.396 4.170 0.001 0.000 0.289 258 I C -1.783 174.338 176.117 0.008 0.000 1.056 258 I CA -1.877 59.431 61.300 0.013 0.000 1.365 258 I CB 0.677 38.697 38.000 0.034 0.000 1.407 258 I HN 0.618 nan 8.210 nan 0.000 0.509 259 P HA 0.098 nan 4.420 nan 0.000 0.276 259 P C 0.320 177.656 177.300 0.060 0.000 1.235 259 P CA -0.174 62.815 63.100 -0.186 0.000 0.772 259 P CB 1.125 32.368 31.700 -0.762 0.000 0.871 260 T N -1.133 113.501 114.554 0.134 0.000 2.986 260 T HA 0.192 4.543 4.350 0.001 0.000 0.264 260 T C 0.491 175.362 174.700 0.285 0.000 0.964 260 T CA -0.069 62.223 62.100 0.320 0.000 0.895 260 T CB 0.092 69.139 68.868 0.298 0.000 1.163 260 T HN 0.083 nan 8.240 nan 0.000 0.517 261 K N 1.564 122.083 120.400 0.198 0.000 2.211 261 K HA 0.743 5.063 4.320 0.001 0.000 0.275 261 K C 0.219 176.924 176.600 0.175 0.000 1.024 261 K CA 0.303 56.716 56.287 0.211 0.000 0.887 261 K CB 0.890 33.496 32.500 0.178 0.000 1.084 261 K HN 0.556 nan 8.250 nan 0.000 0.463 262 G N 2.201 111.028 108.800 0.044 0.000 2.315 262 G HA2 0.205 4.166 3.960 0.001 0.000 0.294 262 G HA3 0.205 4.166 3.960 0.001 0.000 0.294 262 G C -1.645 172.968 174.900 -0.478 0.000 1.300 262 G CA -0.816 44.153 45.100 -0.218 0.000 0.843 262 G HN 0.525 nan 8.290 nan 0.000 0.527 263 N N -0.530 117.549 118.700 -1.034 0.000 2.647 263 N HA 0.573 5.313 4.740 0.001 0.000 0.266 263 N C -1.387 173.133 175.510 -1.651 0.000 1.373 263 N CA -0.551 51.809 53.050 -1.149 0.000 0.807 263 N CB 2.559 40.465 38.487 -0.968 0.000 1.513 263 N HN 0.693 nan 8.380 nan 0.000 0.505 264 Q N 0.923 120.080 119.800 -1.072 0.000 2.331 264 Q HA 0.404 4.744 4.340 0.001 0.000 0.272 264 Q C -1.842 173.925 176.000 -0.389 0.000 1.062 264 Q CA -0.606 54.718 55.803 -0.798 0.000 0.806 264 Q CB 1.921 30.391 28.738 -0.447 0.000 1.312 264 Q HN 0.531 nan 8.270 nan 0.000 0.431 265 F N 3.580 123.302 119.950 -0.380 0.000 2.443 265 F HA 0.593 5.120 4.527 0.001 0.000 0.335 265 F C -1.158 174.551 175.800 -0.152 0.000 1.104 265 F CA -0.693 57.179 58.000 -0.214 0.000 1.013 265 F CB 1.260 39.990 39.000 -0.450 0.000 1.136 265 F HN 0.512 nan 8.300 nan 0.000 0.470 266 R N 5.070 124.984 120.500 -0.977 0.000 2.437 266 R HA 0.736 5.077 4.340 0.001 0.000 0.310 266 R C -1.082 174.485 176.300 -1.221 0.000 0.955 266 R CA -0.802 54.747 56.100 -0.918 0.000 0.851 266 R CB 1.432 31.487 30.300 -0.409 0.000 1.161 266 R HN 0.919 nan 8.270 nan 0.000 0.446 267 A N 3.031 125.265 122.820 -0.976 0.000 2.425 267 A HA 0.357 4.677 4.320 0.001 0.000 0.249 267 A C 1.197 178.692 177.584 -0.148 0.000 1.084 267 A CA 0.439 52.251 52.037 -0.374 0.000 0.781 267 A CB 0.717 19.718 19.000 0.003 0.000 1.019 267 A HN 0.994 nan 8.150 nan 0.000 0.490 268 A N 1.588 124.447 122.820 0.065 0.000 1.978 268 A HA 0.048 4.368 4.320 0.001 0.000 0.220 268 A C 0.554 178.222 177.584 0.140 0.000 1.170 268 A CA 1.579 53.676 52.037 0.100 0.000 0.636 268 A CB -0.241 18.857 19.000 0.164 0.000 0.810 268 A HN 1.214 nan 8.150 nan 0.000 0.448 269 W N -2.985 118.255 121.300 -0.100 0.000 3.425 269 W HA 0.444 5.104 4.660 0.001 0.000 0.318 269 W C 0.422 176.659 176.519 -0.469 0.000 1.201 269 W CA 0.145 57.369 57.345 -0.202 0.000 1.212 269 W CB 1.084 30.491 29.460 -0.090 0.000 1.355 269 W HN 0.757 nan 8.180 nan 0.000 0.515 270 G N 2.256 109.981 108.800 -1.791 0.000 2.192 270 G HA2 0.180 4.140 3.960 0.001 0.000 0.193 270 G HA3 0.180 4.140 3.960 0.001 0.000 0.193 270 G C 0.955 174.603 174.900 -2.088 0.000 0.999 270 G CA 0.466 44.019 45.100 -2.578 0.000 0.659 270 G HN 2.178 nan 8.290 nan 0.000 0.503 271 G N -0.294 107.707 108.800 -1.331 0.000 2.153 271 G HA2 -0.267 3.694 3.960 0.001 0.000 0.252 271 G HA3 -0.267 3.694 3.960 0.001 0.000 0.252 271 G C 0.320 174.959 174.900 -0.435 0.000 0.994 271 G CA 0.944 45.585 45.100 -0.765 0.000 0.698 271 G HN 1.401 nan 8.290 nan 0.000 0.521 272 H N 0.300 119.253 119.070 -0.194 0.000 2.615 272 H HA 0.608 5.165 4.556 0.001 0.000 0.363 272 H C 0.787 176.054 175.328 -0.103 0.000 1.148 272 H CA 0.475 56.505 56.048 -0.029 0.000 1.401 272 H CB 1.395 31.199 29.762 0.070 0.000 1.461 272 H HN 0.817 nan 8.280 nan 0.000 0.588 273 G N -0.534 108.347 108.800 0.136 0.000 2.673 273 G HA2 0.415 4.375 3.960 0.001 0.000 0.292 273 G HA3 0.415 4.375 3.960 0.001 0.000 0.292 273 G C -1.308 173.695 174.900 0.171 0.000 1.450 273 G CA -0.434 44.680 45.100 0.023 0.000 0.837 273 G HN 0.628 nan 8.290 nan 0.000 0.505 274 S N -1.494 114.299 115.700 0.156 0.000 2.618 274 S HA 0.920 5.391 4.470 0.001 0.000 0.277 274 S C -0.260 174.241 174.600 -0.165 0.000 1.138 274 S CA 0.112 58.355 58.200 0.071 0.000 0.844 274 S CB 1.898 65.194 63.200 0.160 0.000 1.127 274 S HN 1.863 nan 8.310 nan 0.000 0.474 275 G N 1.159 109.591 108.800 -0.614 0.000 2.706 275 G HA2 0.727 4.687 3.960 0.001 0.000 0.297 275 G HA3 0.727 4.687 3.960 0.001 0.000 0.297 275 G C -1.868 172.720 174.900 -0.520 0.000 1.403 275 G CA -0.618 43.986 45.100 -0.827 0.000 0.954 275 G HN 0.912 nan 8.290 nan 0.000 0.500 276 W N 0.237 121.225 121.300 -0.520 0.000 3.146 276 W HA 0.693 5.353 4.660 0.001 0.000 0.319 276 W C -1.938 174.345 176.519 -0.394 0.000 1.258 276 W CA -2.003 55.096 57.345 -0.410 0.000 1.189 276 W CB 0.860 30.167 29.460 -0.254 0.000 1.412 276 W HN 0.532 nan 8.180 nan 0.000 0.567 277 Y N 1.607 121.953 120.300 0.077 0.000 2.304 277 Y HA 0.518 5.069 4.550 0.001 0.000 0.328 277 Y C 0.359 176.382 175.900 0.206 0.000 1.123 277 Y CA -1.099 57.026 58.100 0.041 0.000 1.218 277 Y CB 1.455 39.949 38.460 0.056 0.000 1.207 277 Y HN 0.189 nan 8.280 nan 0.000 0.495 278 V N 3.495 123.625 119.914 0.360 0.000 2.435 278 V HA 0.132 4.252 4.120 0.001 0.000 0.290 278 V C -0.473 175.780 176.094 0.266 0.000 1.030 278 V CA -1.106 61.412 62.300 0.365 0.000 0.881 278 V CB 1.335 33.407 31.823 0.415 0.000 0.983 278 V HN 0.892 nan 8.190 nan 0.000 0.445 279 D N 3.535 124.077 120.400 0.236 0.000 2.737 279 D HA -0.173 4.468 4.640 0.001 0.000 0.238 279 D C 0.152 176.530 176.300 0.130 0.000 1.157 279 D CA 0.921 55.022 54.000 0.168 0.000 0.694 279 D CB -0.389 40.500 40.800 0.149 0.000 1.021 279 D HN 0.844 nan 8.370 nan 0.000 0.420 280 E N -0.668 119.611 120.200 0.131 0.000 3.544 280 E HA 0.234 4.585 4.350 0.001 0.000 0.264 280 E C -2.119 174.523 176.600 0.071 0.000 1.225 280 E CA -1.080 55.355 56.400 0.059 0.000 1.045 280 E CB 0.942 30.622 29.700 -0.033 0.000 1.338 280 E HN -0.038 nan 8.360 nan 0.000 0.395 281 P HA 0.054 nan 4.420 nan 0.000 0.237 281 P C 1.217 178.555 177.300 0.064 0.000 1.178 281 P CA 0.550 63.706 63.100 0.094 0.000 0.766 281 P CB 0.488 32.247 31.700 0.097 0.000 0.876 282 G N 0.509 109.332 108.800 0.038 0.000 2.421 282 G HA2 -0.196 3.765 3.960 0.001 0.000 0.217 282 G HA3 -0.196 3.765 3.960 0.001 0.000 0.217 282 G C 1.674 176.590 174.900 0.026 0.000 1.143 282 G CA 0.961 46.076 45.100 0.024 0.000 0.784 282 G HN 0.404 nan 8.290 nan 0.000 0.541 283 S N 0.531 116.241 115.700 0.016 0.000 2.383 283 S HA -0.035 4.435 4.470 0.001 0.000 0.227 283 S C 2.267 176.948 174.600 0.135 0.000 1.026 283 S CA 1.173 59.404 58.200 0.051 0.000 0.981 283 S CB -0.359 62.819 63.200 -0.037 0.000 0.818 283 S HN 0.186 nan 8.310 nan 0.000 0.472 284 L N 1.060 122.364 121.223 0.135 0.000 2.083 284 L HA 0.163 4.504 4.340 0.001 0.000 0.209 284 L C 2.234 179.137 176.870 0.056 0.000 1.083 284 L CA 1.388 56.315 54.840 0.145 0.000 0.752 284 L CB -0.983 41.122 42.059 0.077 0.000 0.899 284 L HN 0.397 nan 8.230 nan 0.000 0.433 285 L N 0.002 121.244 121.223 0.033 0.000 2.046 285 L HA -0.100 4.240 4.340 0.001 0.000 0.208 285 L C 2.502 179.358 176.870 -0.024 0.000 1.077 285 L CA 2.096 56.933 54.840 -0.004 0.000 0.747 285 L CB -1.089 40.979 42.059 0.014 0.000 0.896 285 L HN 0.288 nan 8.230 nan 0.000 0.432 286 A N -1.410 121.417 122.820 0.010 0.000 1.933 286 A HA -0.113 4.208 4.320 0.001 0.000 0.218 286 A C 2.133 179.714 177.584 -0.006 0.000 1.175 286 A CA 2.066 54.117 52.037 0.023 0.000 0.628 286 A CB -0.838 18.204 19.000 0.069 0.000 0.814 286 A HN 0.339 nan 8.150 nan 0.000 0.444 287 V N -1.360 118.510 119.914 -0.073 0.000 2.426 287 V HA -0.049 4.072 4.120 0.001 0.000 0.242 287 V C 2.250 178.128 176.094 -0.360 0.000 1.036 287 V CA 1.448 63.583 62.300 -0.274 0.000 1.044 287 V CB -0.452 31.020 31.823 -0.586 0.000 0.688 287 V HN 0.442 nan 8.190 nan 0.000 0.462 288 M N -0.468 118.922 119.600 -0.351 0.000 2.414 288 M HA 0.387 4.868 4.480 0.001 0.000 0.251 288 M C 1.050 176.873 176.300 -0.794 0.000 1.116 288 M CA 0.919 55.869 55.300 -0.583 0.000 1.056 288 M CB -0.106 32.300 32.600 -0.325 0.000 1.388 288 M HN 0.547 nan 8.290 nan 0.000 0.487 289 G N 1.286 109.832 108.800 -0.425 0.000 2.756 289 G HA2 -0.157 3.803 3.960 0.001 0.000 0.678 289 G HA3 -0.157 3.803 3.960 0.001 0.000 0.678 289 G C -2.483 172.337 174.900 -0.133 0.000 1.349 289 G CA -0.688 44.261 45.100 -0.252 0.000 0.847 289 G HN 0.103 nan 8.290 nan 0.000 0.548 290 P HA 0.046 nan 4.420 nan 0.000 0.217 290 P C 1.720 179.029 177.300 0.016 0.000 1.151 290 P CA 1.634 64.732 63.100 -0.004 0.000 0.828 290 P CB 0.008 31.717 31.700 0.014 0.000 0.788 291 K N -0.607 119.798 120.400 0.007 0.000 2.103 291 K HA -0.026 4.295 4.320 0.001 0.000 0.204 291 K C 1.941 178.579 176.600 0.063 0.000 1.052 291 K CA 0.928 57.239 56.287 0.040 0.000 0.945 291 K CB -0.845 31.675 32.500 0.033 0.000 0.722 291 K HN -0.055 nan 8.250 nan 0.000 0.443 292 V N 1.238 121.136 119.914 -0.027 0.000 2.548 292 V HA -0.213 3.908 4.120 0.001 0.000 0.249 292 V C 1.919 178.096 176.094 0.138 0.000 1.055 292 V CA 1.998 64.280 62.300 -0.030 0.000 1.065 292 V CB -0.561 31.042 31.823 -0.367 0.000 0.681 292 V HN 0.397 nan 8.190 nan 0.000 0.462 293 T N -0.606 113.995 114.554 0.078 0.000 2.708 293 T HA -0.276 4.074 4.350 0.001 0.000 0.266 293 T C 1.916 176.741 174.700 0.207 0.000 1.037 293 T CA 1.820 64.002 62.100 0.137 0.000 1.146 293 T CB -0.229 68.684 68.868 0.075 0.000 0.865 293 T HN 0.395 nan 8.240 nan 0.000 0.435 294 Q N 0.249 120.150 119.800 0.169 0.000 2.050 294 Q HA -0.129 4.212 4.340 0.001 0.000 0.202 294 Q C 1.967 178.095 176.000 0.213 0.000 0.980 294 Q CA 1.573 57.474 55.803 0.162 0.000 0.840 294 Q CB -0.722 28.091 28.738 0.126 0.000 0.898 294 Q HN 0.671 nan 8.270 nan 0.000 0.424 295 Y N -0.770 119.620 120.300 0.149 0.000 2.151 295 Y HA -0.275 4.275 4.550 0.001 0.000 0.284 295 Y C 1.929 177.962 175.900 0.221 0.000 1.166 295 Y CA 2.159 60.366 58.100 0.179 0.000 1.163 295 Y CB -0.468 38.128 38.460 0.227 0.000 0.974 295 Y HN 0.393 nan 8.280 nan 0.000 0.511 296 W N 0.699 122.071 121.300 0.119 0.000 2.467 296 W HA -0.120 4.540 4.660 0.000 0.000 0.275 296 W C 1.609 178.115 176.519 -0.020 0.000 1.239 296 W CA 2.182 59.550 57.345 0.039 0.000 1.266 296 W CB -0.009 29.537 29.460 0.142 0.000 1.112 296 W HN 0.356 nan 8.180 nan 0.000 0.576 297 T N -3.307 111.334 114.554 0.144 0.000 2.987 297 T HA 0.145 4.495 4.350 0.001 0.000 0.248 297 T C 0.297 174.997 174.700 0.001 0.000 0.997 297 T CA 0.079 62.220 62.100 0.068 0.000 1.013 297 T CB 0.567 69.522 68.868 0.145 0.000 1.077 297 T HN -0.221 nan 8.240 nan 0.000 0.483 298 E N 0.801 121.007 120.200 0.010 0.000 2.317 298 E HA 0.607 4.957 4.350 0.001 0.000 0.270 298 E C 0.171 176.757 176.600 -0.023 0.000 0.885 298 E CA -0.323 56.076 56.400 -0.002 0.000 0.760 298 E CB 2.000 31.718 29.700 0.031 0.000 1.227 298 E HN 0.587 nan 8.360 nan 0.000 0.434 299 G N 2.544 111.326 108.800 -0.030 0.000 2.592 299 G HA2 -0.158 3.802 3.960 0.001 0.000 0.684 299 G HA3 -0.158 3.802 3.960 0.001 0.000 0.684 299 G C -2.124 172.738 174.900 -0.064 0.000 1.291 299 G CA -0.377 44.706 45.100 -0.029 0.000 0.891 299 G HN 0.380 nan 8.290 nan 0.000 0.544 300 P HA -0.044 nan 4.420 nan 0.000 0.218 300 P C 1.925 179.165 177.300 -0.101 0.000 1.149 300 P CA 2.718 65.783 63.100 -0.058 0.000 0.817 300 P CB -0.132 31.553 31.700 -0.025 0.000 0.785 301 A N 0.384 123.120 122.820 -0.141 0.000 1.929 301 A HA 0.092 4.412 4.320 0.001 0.000 0.216 301 A C 2.463 179.838 177.584 -0.350 0.000 1.176 301 A CA 1.710 53.602 52.037 -0.242 0.000 0.628 301 A CB -1.362 17.432 19.000 -0.344 0.000 0.816 301 A HN 0.220 nan 8.150 nan 0.000 0.444 302 A N -0.105 122.501 122.820 -0.358 0.000 1.929 302 A HA -0.095 4.225 4.320 0.001 0.000 0.216 302 A C 1.866 179.290 177.584 -0.266 0.000 1.176 302 A CA 1.510 53.330 52.037 -0.362 0.000 0.628 302 A CB -0.401 18.430 19.000 -0.282 0.000 0.816 302 A HN 0.603 nan 8.150 nan 0.000 0.444 303 E N -0.767 119.321 120.200 -0.187 0.000 2.152 303 E HA -0.110 4.240 4.350 0.001 0.000 0.192 303 E C 1.834 178.350 176.600 -0.140 0.000 0.983 303 E CA 0.832 57.147 56.400 -0.142 0.000 0.818 303 E CB -0.141 29.499 29.700 -0.099 0.000 0.758 303 E HN 0.486 nan 8.360 nan 0.000 0.467 304 L N 0.895 122.030 121.223 -0.147 0.000 2.056 304 L HA -0.042 4.298 4.340 0.001 0.000 0.207 304 L C 2.140 178.920 176.870 -0.150 0.000 1.078 304 L CA 1.819 56.583 54.840 -0.127 0.000 0.749 304 L CB -0.645 41.349 42.059 -0.108 0.000 0.901 304 L HN 0.024 nan 8.230 nan 0.000 0.433 305 A N -0.873 121.820 122.820 -0.211 0.000 1.902 305 A HA -0.257 4.063 4.320 0.001 0.000 0.217 305 A C 2.339 179.789 177.584 -0.224 0.000 1.181 305 A CA 1.812 53.703 52.037 -0.243 0.000 0.623 305 A CB -0.693 18.084 19.000 -0.372 0.000 0.818 305 A HN 0.589 nan 8.150 nan 0.000 0.443 306 E N -0.612 119.455 120.200 -0.222 0.000 2.106 306 E HA -0.220 4.130 4.350 0.001 0.000 0.192 306 E C 2.203 178.713 176.600 -0.150 0.000 0.984 306 E CA 1.177 57.461 56.400 -0.193 0.000 0.806 306 E CB -0.083 29.512 29.700 -0.174 0.000 0.750 306 E HN 0.769 nan 8.360 nan 0.000 0.458 307 Q N -0.064 119.661 119.800 -0.124 0.000 2.046 307 Q HA -0.111 4.230 4.340 0.001 0.000 0.200 307 Q C 2.251 178.207 176.000 -0.072 0.000 0.975 307 Q CA 1.247 56.996 55.803 -0.089 0.000 0.836 307 Q CB -0.029 28.664 28.738 -0.075 0.000 0.896 307 Q HN 0.130 nan 8.270 nan 0.000 0.428 308 R N -0.044 120.409 120.500 -0.079 0.000 2.120 308 R HA -0.109 4.232 4.340 0.001 0.000 0.234 308 R C 1.182 177.465 176.300 -0.028 0.000 1.123 308 R CA 0.851 56.925 56.100 -0.043 0.000 0.975 308 R CB -0.035 30.227 30.300 -0.063 0.000 0.866 308 R HN 0.159 nan 8.270 nan 0.000 0.446 309 L N -0.559 120.581 121.223 -0.138 0.000 2.700 309 L HA 0.181 4.522 4.340 0.001 0.000 0.234 309 L C 1.813 178.473 176.870 -0.350 0.000 1.156 309 L CA 0.144 54.816 54.840 -0.280 0.000 0.946 309 L CB 0.687 42.577 42.059 -0.282 0.000 1.216 309 L HN 0.140 nan 8.230 nan 0.000 0.493 310 G N -0.514 108.168 108.800 -0.196 0.000 2.432 310 G HA2 -0.274 3.686 3.960 0.001 0.000 0.219 310 G HA3 -0.274 3.686 3.960 0.001 0.000 0.219 310 G C 1.489 176.298 174.900 -0.153 0.000 1.135 310 G CA 0.898 45.906 45.100 -0.153 0.000 0.767 310 G HN 0.657 nan 8.290 nan 0.000 0.550 311 H N 0.558 119.573 119.070 -0.092 0.000 2.543 311 H HA -0.059 4.498 4.556 0.001 0.000 0.286 311 H C 2.023 177.298 175.328 -0.088 0.000 1.037 311 H CA 1.675 57.675 56.048 -0.079 0.000 1.250 311 H CB -0.656 29.064 29.762 -0.070 0.000 1.373 311 H HN 0.453 nan 8.280 nan 0.000 0.580 312 T N -3.922 110.306 114.554 -0.544 0.000 3.037 312 T HA 0.294 4.644 4.350 0.001 0.000 0.251 312 T C 1.783 176.328 174.700 -0.259 0.000 1.079 312 T CA 0.668 62.539 62.100 -0.382 0.000 1.067 312 T CB -0.163 68.402 68.868 -0.505 0.000 0.948 312 T HN 0.570 nan 8.240 nan 0.000 0.496 313 G N 1.624 110.279 108.800 -0.242 0.000 2.148 313 G HA2 -0.238 3.722 3.960 0.001 0.000 0.254 313 G HA3 -0.238 3.722 3.960 0.001 0.000 0.254 313 G C 0.015 174.772 174.900 -0.238 0.000 0.981 313 G CA 0.249 45.233 45.100 -0.192 0.000 0.670 313 G HN 0.580 nan 8.290 nan 0.000 0.528 314 M N 1.714 121.146 119.600 -0.281 0.000 2.185 314 M HA 0.280 4.760 4.480 0.001 0.000 0.357 314 M C -1.796 174.364 176.300 -0.235 0.000 1.260 314 M CA -1.590 53.531 55.300 -0.298 0.000 1.124 314 M CB 1.022 33.442 32.600 -0.299 0.000 1.600 314 M HN -0.062 nan 8.290 nan 0.000 0.467 315 P HA 0.074 nan 4.420 nan 0.000 0.237 315 P C 0.675 177.939 177.300 -0.059 0.000 1.788 315 P CA -0.048 62.982 63.100 -0.116 0.000 1.061 315 P CB -0.221 31.432 31.700 -0.078 0.000 1.967 316 V N 3.083 122.916 119.914 -0.135 0.000 2.324 316 V HA -0.267 3.853 4.120 0.001 0.000 0.250 316 V C 2.587 178.589 176.094 -0.154 0.000 1.060 316 V CA 1.772 63.971 62.300 -0.168 0.000 1.042 316 V CB -0.977 30.672 31.823 -0.289 0.000 0.650 316 V HN 0.420 nan 8.190 nan 0.000 0.450 317 R N -0.043 120.358 120.500 -0.166 0.000 2.193 317 R HA -0.082 4.259 4.340 0.001 0.000 0.229 317 R C 2.232 178.573 176.300 0.069 0.000 1.110 317 R CA 1.027 57.054 56.100 -0.120 0.000 0.988 317 R CB -0.270 29.965 30.300 -0.108 0.000 0.871 317 R HN 0.517 nan 8.270 nan 0.000 0.458 318 R N -0.316 120.248 120.500 0.106 0.000 2.290 318 R HA 0.212 4.553 4.340 0.001 0.000 0.197 318 R C 0.303 176.772 176.300 0.281 0.000 0.913 318 R CA 0.085 56.299 56.100 0.189 0.000 1.040 318 R CB 0.356 30.761 30.300 0.175 0.000 0.992 318 R HN 0.054 nan 8.270 nan 0.000 0.500 319 M N 1.863 121.632 119.600 0.282 0.000 2.084 319 M HA 0.217 4.698 4.480 0.001 0.000 0.351 319 M C -0.452 176.078 176.300 0.382 0.000 1.240 319 M CA -0.550 54.929 55.300 0.300 0.000 1.083 319 M CB 1.553 34.193 32.600 0.066 0.000 1.593 319 M HN -0.167 nan 8.290 nan 0.000 0.463 320 V N -0.065 120.034 119.914 0.308 0.000 3.074 320 V HA 0.983 5.104 4.120 0.001 0.000 0.314 320 V C 0.546 176.689 176.094 0.081 0.000 1.117 320 V CA -0.421 61.966 62.300 0.146 0.000 1.014 320 V CB 1.422 33.336 31.823 0.153 0.000 1.057 320 V HN 1.030 nan 8.190 nan 0.000 0.438 321 G N 0.937 109.626 108.800 -0.186 0.000 2.366 321 G HA2 -0.275 3.686 3.960 0.001 0.000 0.299 321 G HA3 -0.275 3.686 3.960 0.001 0.000 0.299 321 G C 0.079 174.856 174.900 -0.204 0.000 1.020 321 G CA 1.012 45.974 45.100 -0.229 0.000 1.026 321 G HN 1.306 nan 8.290 nan 0.000 0.512 322 Q N -0.135 119.501 119.800 -0.274 0.000 2.340 322 Q HA 0.520 4.861 4.340 0.001 0.000 0.249 322 Q C 0.559 176.538 176.000 -0.034 0.000 0.957 322 Q CA -0.446 55.302 55.803 -0.091 0.000 0.882 322 Q CB 0.446 29.191 28.738 0.012 0.000 1.235 322 Q HN 0.862 nan 8.270 nan 0.000 0.439 323 H N 1.722 120.825 119.070 0.054 0.000 2.747 323 H HA 0.745 5.302 4.556 0.001 0.000 0.371 323 H C -1.148 174.284 175.328 0.174 0.000 1.161 323 H CA -1.094 55.016 56.048 0.103 0.000 1.167 323 H CB 1.522 31.293 29.762 0.016 0.000 1.732 323 H HN 0.629 nan 8.280 nan 0.000 0.544 324 M N 1.713 121.491 119.600 0.297 0.000 2.471 324 M HA 0.456 4.936 4.480 0.001 0.000 0.284 324 M C -1.859 174.427 176.300 -0.024 0.000 1.203 324 M CA -0.200 55.173 55.300 0.122 0.000 0.915 324 M CB 2.569 35.217 32.600 0.079 0.000 1.734 324 M HN 0.875 nan 8.290 nan 0.000 0.485 325 T N 4.465 119.047 114.554 0.047 0.000 2.881 325 T HA 0.574 4.925 4.350 0.001 0.000 0.290 325 T C -0.886 173.886 174.700 0.120 0.000 1.000 325 T CA -0.531 61.601 62.100 0.053 0.000 0.978 325 T CB 1.273 70.285 68.868 0.240 0.000 0.997 325 T HN 0.433 nan 8.240 nan 0.000 0.443 326 I N 3.795 124.433 120.570 0.112 0.000 2.297 326 I HA 0.282 4.453 4.170 0.001 0.000 0.291 326 I C 0.263 176.671 176.117 0.485 0.000 1.033 326 I CA -0.986 60.504 61.300 0.316 0.000 1.253 326 I CB -0.021 38.132 38.000 0.254 0.000 1.396 326 I HN 0.652 nan 8.210 nan 0.000 0.476 327 F N 10.371 130.614 119.950 0.488 0.000 2.629 327 F HA 0.091 4.619 4.527 0.001 0.000 0.377 327 F C -1.261 174.785 175.800 0.410 0.000 1.101 327 F CA -0.514 57.680 58.000 0.323 0.000 1.301 327 F CB 0.650 39.711 39.000 0.101 0.000 1.062 327 F HN 0.387 nan 8.300 nan 0.000 0.583 328 P HA -0.005 nan 4.420 nan 0.000 0.218 328 P C 0.561 177.786 177.300 -0.125 0.000 1.151 328 P CA 1.464 63.980 63.100 -0.973 0.000 0.850 328 P CB 0.155 30.934 31.700 -1.535 0.000 0.801 329 T N -4.894 109.666 114.554 0.010 0.000 3.170 329 T HA 0.210 4.560 4.350 0.001 0.000 0.288 329 T C 0.206 174.982 174.700 0.126 0.000 0.992 329 T CA -0.405 61.847 62.100 0.254 0.000 0.909 329 T CB -1.420 67.541 68.868 0.154 0.000 1.133 329 T HN 0.024 nan 8.240 nan 0.000 0.530 330 C N 2.559 121.936 119.300 0.129 0.000 2.246 330 C HA 0.788 5.249 4.460 0.001 0.000 0.329 330 C C -0.081 174.868 174.990 -0.068 0.000 1.221 330 C CA -0.100 58.949 59.018 0.051 0.000 1.697 330 C CB -1.034 26.880 27.740 0.290 0.000 2.312 330 C HN 0.568 nan 8.230 nan 0.000 0.509 331 S N 4.610 120.152 115.700 -0.264 0.000 2.542 331 S HA 0.939 5.410 4.470 0.001 0.000 0.293 331 S C -1.013 173.414 174.600 -0.288 0.000 1.089 331 S CA -0.360 57.633 58.200 -0.345 0.000 0.961 331 S CB 1.260 64.286 63.200 -0.291 0.000 1.062 331 S HN 0.770 nan 8.310 nan 0.000 0.483 332 F N -0.330 119.710 119.950 0.150 0.000 2.686 332 F HA 0.660 5.188 4.527 0.001 0.000 0.311 332 F C -1.561 174.413 175.800 0.290 0.000 1.128 332 F CA -1.414 56.670 58.000 0.140 0.000 0.946 332 F CB 0.872 39.898 39.000 0.044 0.000 1.336 332 F HN 0.255 nan 8.300 nan 0.000 0.457 333 L N 2.123 123.596 121.223 0.416 0.000 2.371 333 L HA 0.398 4.739 4.340 0.001 0.000 0.262 333 L C -2.077 174.849 176.870 0.094 0.000 1.054 333 L CA -1.554 53.419 54.840 0.222 0.000 0.924 333 L CB 1.159 43.312 42.059 0.157 0.000 1.295 333 L HN 0.385 nan 8.230 nan 0.000 0.441 334 P HA -0.144 nan 4.420 nan 0.000 0.217 334 P C 1.320 178.585 177.300 -0.059 0.000 1.148 334 P CA 1.316 64.480 63.100 0.107 0.000 0.828 334 P CB 0.187 32.007 31.700 0.200 0.000 0.783 335 T N -2.123 112.183 114.554 -0.413 0.000 2.985 335 T HA 0.008 4.358 4.350 0.001 0.000 0.266 335 T C 1.213 175.563 174.700 -0.584 0.000 1.076 335 T CA 1.003 62.515 62.100 -0.980 0.000 1.135 335 T CB -0.735 67.448 68.868 -1.141 0.000 0.890 335 T HN 0.177 nan 8.240 nan 0.000 0.480 336 F N 0.861 120.765 119.950 -0.077 0.000 2.749 336 F HA 0.295 4.823 4.527 0.001 0.000 0.300 336 F C 0.770 176.724 175.800 0.257 0.000 1.103 336 F CA -0.748 57.311 58.000 0.099 0.000 1.342 336 F CB -0.195 38.820 39.000 0.026 0.000 1.098 336 F HN -0.019 nan 8.300 nan 0.000 0.586 337 N N 0.964 119.812 118.700 0.247 0.000 2.741 337 N HA -0.261 4.479 4.740 0.001 0.000 0.251 337 N C -0.453 175.113 175.510 0.093 0.000 1.112 337 N CA 0.461 53.573 53.050 0.104 0.000 0.750 337 N CB -1.810 36.628 38.487 -0.082 0.000 1.119 337 N HN 0.378 nan 8.380 nan 0.000 0.561 338 N N 0.697 119.471 118.700 0.122 0.000 2.479 338 N HA 0.299 5.040 4.740 0.001 0.000 0.285 338 N C -0.640 174.863 175.510 -0.012 0.000 1.075 338 N CA -0.090 52.994 53.050 0.058 0.000 0.967 338 N CB 0.674 39.166 38.487 0.008 0.000 1.137 338 N HN 0.063 nan 8.380 nan 0.000 0.472 339 I N 3.433 123.872 120.570 -0.220 0.000 2.465 339 I HA 0.405 4.576 4.170 0.001 0.000 0.291 339 I C -0.100 175.790 176.117 -0.378 0.000 1.014 339 I CA -0.651 60.434 61.300 -0.359 0.000 1.093 339 I CB 1.676 39.086 38.000 -0.984 0.000 1.267 339 I HN 0.389 nan 8.210 nan 0.000 0.431 340 R N 6.396 126.647 120.500 -0.414 0.000 2.599 340 R HA 0.693 5.034 4.340 0.001 0.000 0.295 340 R C -0.903 174.906 176.300 -0.819 0.000 0.963 340 R CA -0.813 54.861 56.100 -0.710 0.000 0.883 340 R CB 2.556 32.109 30.300 -1.245 0.000 1.171 340 R HN 0.534 nan 8.270 nan 0.000 0.450 341 I N 1.837 121.967 120.570 -0.732 0.000 2.418 341 I HA 0.345 4.515 4.170 0.001 0.000 0.287 341 I C -0.667 174.943 176.117 -0.846 0.000 1.008 341 I CA -0.743 60.130 61.300 -0.710 0.000 1.104 341 I CB 1.383 39.126 38.000 -0.427 0.000 1.264 341 I HN 0.361 nan 8.210 nan 0.000 0.438 342 W N 5.099 126.175 121.300 -0.374 0.000 2.342 342 W HA 0.374 5.035 4.660 0.001 0.000 0.310 342 W C 0.088 176.336 176.519 -0.451 0.000 1.128 342 W CA -0.613 56.540 57.345 -0.320 0.000 1.322 342 W CB 0.264 29.656 29.460 -0.113 0.000 1.251 342 W HN 0.343 nan 8.180 nan 0.000 0.439 343 H N 4.567 123.562 119.070 -0.127 0.000 2.594 343 H HA 0.211 4.767 4.556 0.001 0.000 0.304 343 H C -2.045 173.151 175.328 -0.220 0.000 1.068 343 H CA -2.288 53.573 56.048 -0.311 0.000 1.308 343 H CB 0.864 30.292 29.762 -0.557 0.000 1.409 343 H HN 0.093 nan 8.280 nan 0.000 0.460 344 P HA 0.142 nan 4.420 nan 0.000 0.276 344 P C 0.180 177.460 177.300 -0.034 0.000 1.230 344 P CA -0.487 62.557 63.100 -0.092 0.000 0.776 344 P CB 1.233 32.722 31.700 -0.352 0.000 0.888 345 R N 2.251 122.746 120.500 -0.009 0.000 2.795 345 R HA 0.470 4.810 4.340 0.001 0.000 0.320 345 R C 0.602 176.789 176.300 -0.189 0.000 1.223 345 R CA -0.205 55.858 56.100 -0.062 0.000 1.305 345 R CB 0.328 30.594 30.300 -0.056 0.000 1.318 345 R HN 0.922 nan 8.270 nan 0.000 0.636 346 G N 1.800 110.269 108.800 -0.553 0.000 2.712 346 G HA2 -0.196 3.765 3.960 0.001 0.000 0.683 346 G HA3 -0.196 3.765 3.960 0.001 0.000 0.683 346 G C -2.061 172.326 174.900 -0.856 0.000 1.320 346 G CA -0.701 43.751 45.100 -1.079 0.000 0.847 346 G HN 0.036 nan 8.290 nan 0.000 0.553 347 P HA -0.016 nan 4.420 nan 0.000 0.221 347 P C 0.865 178.127 177.300 -0.063 0.000 1.150 347 P CA 1.186 64.178 63.100 -0.181 0.000 0.800 347 P CB 0.054 31.716 31.700 -0.063 0.000 0.787 348 N N -0.035 118.621 118.700 -0.074 0.000 2.251 348 N HA 0.108 4.848 4.740 0.001 0.000 0.217 348 N C 0.076 175.595 175.510 0.015 0.000 1.124 348 N CA 0.259 53.308 53.050 -0.001 0.000 0.843 348 N CB 0.993 39.483 38.487 0.004 0.000 1.024 348 N HN 0.369 nan 8.380 nan 0.000 0.501 349 E N 0.671 120.873 120.200 0.003 0.000 2.378 349 E HA 0.353 4.703 4.350 0.001 0.000 0.283 349 E C -1.518 175.112 176.600 0.050 0.000 0.979 349 E CA -0.566 55.854 56.400 0.033 0.000 0.795 349 E CB 1.902 31.611 29.700 0.015 0.000 1.221 349 E HN 0.102 nan 8.360 nan 0.000 0.428 350 I N -1.105 119.515 120.570 0.083 0.000 3.042 350 I HA 0.594 4.765 4.170 0.001 0.000 0.310 350 I C -0.698 175.480 176.117 0.102 0.000 1.117 350 I CA -0.939 60.420 61.300 0.098 0.000 1.003 350 I CB 2.221 40.302 38.000 0.136 0.000 1.228 350 I HN 0.305 nan 8.210 nan 0.000 0.443 351 E N 2.223 122.476 120.200 0.088 0.000 2.191 351 E HA 0.548 4.898 4.350 0.001 0.000 0.278 351 E C -1.285 175.363 176.600 0.079 0.000 0.972 351 E CA -0.959 55.510 56.400 0.114 0.000 0.804 351 E CB 2.755 32.559 29.700 0.172 0.000 1.110 351 E HN 0.423 nan 8.360 nan 0.000 0.394 352 V N 3.051 122.917 119.914 -0.081 0.000 2.370 352 V HA 0.236 4.357 4.120 0.001 0.000 0.279 352 V C -0.980 175.041 176.094 -0.123 0.000 1.029 352 V CA -0.780 61.316 62.300 -0.341 0.000 0.870 352 V CB 0.381 31.585 31.823 -1.031 0.000 0.984 352 V HN 0.615 nan 8.190 nan 0.000 0.451 353 W N 3.592 124.659 121.300 -0.388 0.000 2.336 353 W HA 0.775 5.435 4.660 0.001 0.000 0.315 353 W C 0.125 176.569 176.519 -0.125 0.000 1.016 353 W CA -1.027 56.224 57.345 -0.157 0.000 1.318 353 W CB 1.510 30.970 29.460 0.001 0.000 1.247 353 W HN 0.653 nan 8.180 nan 0.000 0.414 354 A N 4.908 127.831 122.820 0.172 0.000 2.337 354 A HA 0.961 5.281 4.320 0.001 0.000 0.329 354 A C -1.241 176.552 177.584 0.348 0.000 1.146 354 A CA -0.461 51.689 52.037 0.188 0.000 0.800 354 A CB 0.888 20.063 19.000 0.293 0.000 1.220 354 A HN 0.551 nan 8.150 nan 0.000 0.472 355 F N -0.824 119.215 119.950 0.148 0.000 2.685 355 F HA 0.837 5.365 4.527 0.001 0.000 0.315 355 F C -0.448 175.438 175.800 0.144 0.000 1.126 355 F CA -0.768 57.326 58.000 0.158 0.000 0.950 355 F CB 1.410 40.525 39.000 0.192 0.000 1.360 355 F HN 0.358 nan 8.300 nan 0.000 0.469 356 T N 2.767 117.482 114.554 0.268 0.000 2.829 356 T HA 0.658 5.008 4.350 0.001 0.000 0.280 356 T C -0.485 174.288 174.700 0.122 0.000 0.999 356 T CA -0.587 61.593 62.100 0.133 0.000 0.983 356 T CB 1.571 70.542 68.868 0.172 0.000 0.968 356 T HN 0.576 nan 8.240 nan 0.000 0.446 357 L N 2.650 123.878 121.223 0.009 0.000 2.352 357 L HA 0.897 5.238 4.340 0.001 0.000 0.269 357 L C -0.196 176.592 176.870 -0.137 0.000 1.034 357 L CA -1.160 53.644 54.840 -0.059 0.000 0.806 357 L CB 1.483 43.500 42.059 -0.071 0.000 1.244 357 L HN 0.472 nan 8.230 nan 0.000 0.447 358 V N -2.903 116.918 119.914 -0.154 0.000 3.147 358 V HA 0.450 4.571 4.120 0.001 0.000 0.306 358 V C -1.101 174.922 176.094 -0.118 0.000 1.209 358 V CA -1.145 61.033 62.300 -0.203 0.000 1.023 358 V CB 1.955 33.690 31.823 -0.147 0.000 1.059 358 V HN 0.546 nan 8.190 nan 0.000 0.435 359 D N 1.659 122.013 120.400 -0.076 0.000 2.455 359 D HA 0.363 5.003 4.640 0.001 0.000 0.241 359 D C 1.234 177.529 176.300 -0.009 0.000 1.138 359 D CA 0.768 54.767 54.000 -0.002 0.000 0.877 359 D CB 1.957 42.808 40.800 0.085 0.000 1.187 359 D HN 0.933 nan 8.370 nan 0.000 0.451 360 A N 3.137 125.954 122.820 -0.004 0.000 1.940 360 A HA -0.208 4.112 4.320 0.001 0.000 0.219 360 A C 1.237 178.825 177.584 0.006 0.000 1.176 360 A CA 1.528 53.561 52.037 -0.006 0.000 0.631 360 A CB -0.165 18.835 19.000 -0.001 0.000 0.814 360 A HN 0.612 nan 8.150 nan 0.000 0.446 361 D N -0.345 120.069 120.400 0.023 0.000 2.460 361 D HA 0.443 5.083 4.640 0.001 0.000 0.229 361 D C 0.295 176.631 176.300 0.060 0.000 1.170 361 D CA 0.297 54.317 54.000 0.034 0.000 0.827 361 D CB -0.591 40.228 40.800 0.032 0.000 0.973 361 D HN 0.359 nan 8.370 nan 0.000 0.496 362 A N 1.099 123.949 122.820 0.051 0.000 2.388 362 A HA 0.506 4.826 4.320 0.001 0.000 0.257 362 A C -2.286 175.308 177.584 0.017 0.000 1.095 362 A CA -1.233 50.832 52.037 0.048 0.000 0.791 362 A CB 0.049 19.026 19.000 -0.039 0.000 1.029 362 A HN 0.060 nan 8.150 nan 0.000 0.489 363 P HA 0.153 nan 4.420 nan 0.000 0.265 363 P C 0.964 178.263 177.300 -0.002 0.000 1.193 363 P CA 0.685 63.797 63.100 0.021 0.000 0.765 363 P CB 0.769 32.495 31.700 0.042 0.000 0.823 364 A N 3.639 126.464 122.820 0.009 0.000 1.940 364 A HA -0.314 4.007 4.320 0.001 0.000 0.221 364 A C 2.131 179.721 177.584 0.011 0.000 1.190 364 A CA 2.237 54.280 52.037 0.009 0.000 0.647 364 A CB -1.300 17.707 19.000 0.012 0.000 0.821 364 A HN 0.687 nan 8.150 nan 0.000 0.457 365 E N -0.765 119.442 120.200 0.012 0.000 2.118 365 E HA -0.182 4.168 4.350 0.001 0.000 0.195 365 E C 1.773 178.379 176.600 0.010 0.000 0.992 365 E CA 1.334 57.743 56.400 0.016 0.000 0.804 365 E CB -0.109 29.604 29.700 0.022 0.000 0.741 365 E HN 0.554 nan 8.360 nan 0.000 0.458 366 I N 1.157 121.712 120.570 -0.025 0.000 2.333 366 I HA -0.172 3.999 4.170 0.001 0.000 0.246 366 I C 2.200 178.362 176.117 0.074 0.000 1.106 366 I CA 1.136 62.400 61.300 -0.061 0.000 1.411 366 I CB -0.909 36.879 38.000 -0.353 0.000 1.082 366 I HN 0.094 nan 8.210 nan 0.000 0.420 367 K N 0.542 120.963 120.400 0.035 0.000 2.074 367 K HA -0.255 4.065 4.320 0.001 0.000 0.209 367 K C 2.021 178.685 176.600 0.108 0.000 1.048 367 K CA 1.748 58.077 56.287 0.070 0.000 0.926 367 K CB -0.106 32.406 32.500 0.019 0.000 0.713 367 K HN 0.103 nan 8.250 nan 0.000 0.444 368 E N 1.221 121.463 120.200 0.070 0.000 2.208 368 E HA -0.167 4.184 4.350 0.001 0.000 0.193 368 E C 1.655 178.301 176.600 0.077 0.000 0.988 368 E CA 1.254 57.690 56.400 0.060 0.000 0.828 368 E CB 0.095 29.813 29.700 0.031 0.000 0.763 368 E HN 0.164 nan 8.360 nan 0.000 0.478 369 E N -1.224 119.032 120.200 0.094 0.000 2.152 369 E HA -0.084 4.267 4.350 0.001 0.000 0.192 369 E C 1.404 178.104 176.600 0.166 0.000 0.983 369 E CA 0.827 57.305 56.400 0.130 0.000 0.818 369 E CB -0.266 29.468 29.700 0.056 0.000 0.758 369 E HN 0.413 nan 8.360 nan 0.000 0.467 370 Y N -0.108 120.253 120.300 0.103 0.000 2.263 370 Y HA -0.062 4.488 4.550 0.000 0.000 0.292 370 Y C 2.481 178.453 175.900 0.120 0.000 1.130 370 Y CA 1.474 59.644 58.100 0.115 0.000 1.179 370 Y CB 0.061 38.565 38.460 0.073 0.000 0.998 370 Y HN -0.047 nan 8.280 nan 0.000 0.532 371 R N 0.976 121.613 120.500 0.228 0.000 2.062 371 R HA -0.174 4.167 4.340 0.001 0.000 0.231 371 R C 2.450 178.801 176.300 0.084 0.000 1.136 371 R CA 1.942 58.129 56.100 0.145 0.000 0.948 371 R CB -0.198 30.159 30.300 0.095 0.000 0.845 371 R HN 0.373 nan 8.270 nan 0.000 0.430 372 R N -1.319 119.190 120.500 0.014 0.000 2.148 372 R HA -0.107 4.234 4.340 0.001 0.000 0.227 372 R C 1.503 177.693 176.300 -0.185 0.000 1.103 372 R CA 1.826 57.864 56.100 -0.104 0.000 0.983 372 R CB -0.549 29.645 30.300 -0.178 0.000 0.874 372 R HN 0.420 nan 8.270 nan 0.000 0.451 373 H N 0.360 119.401 119.070 -0.047 0.000 2.448 373 H HA 0.150 4.706 4.556 0.001 0.000 0.292 373 H C 1.654 176.896 175.328 -0.143 0.000 1.035 373 H CA 1.172 57.147 56.048 -0.122 0.000 1.349 373 H CB 0.100 29.771 29.762 -0.153 0.000 1.425 373 H HN 0.319 nan 8.280 nan 0.000 0.539 374 N N 0.358 119.141 118.700 0.138 0.000 2.166 374 N HA -0.120 4.620 4.740 0.001 0.000 0.186 374 N C 1.602 177.175 175.510 0.104 0.000 1.019 374 N CA 1.062 54.251 53.050 0.232 0.000 0.856 374 N CB 0.125 38.805 38.487 0.322 0.000 0.993 374 N HN 0.327 nan 8.380 nan 0.000 0.426 375 I N 0.881 121.471 120.570 0.034 0.000 2.202 375 I HA -0.210 3.960 4.170 0.001 0.000 0.242 375 I C 2.665 178.729 176.117 -0.088 0.000 1.091 375 I CA 0.832 62.125 61.300 -0.011 0.000 1.368 375 I CB -0.167 37.820 38.000 -0.021 0.000 1.058 375 I HN 0.056 nan 8.210 nan 0.000 0.410 376 R N 0.802 121.217 120.500 -0.141 0.000 2.115 376 R HA -0.119 4.221 4.340 0.001 0.000 0.230 376 R C 1.771 177.939 176.300 -0.222 0.000 1.111 376 R CA 1.413 57.413 56.100 -0.167 0.000 0.976 376 R CB 0.048 30.241 30.300 -0.178 0.000 0.870 376 R HN 0.419 nan 8.270 nan 0.000 0.445 377 N N -1.157 117.284 118.700 -0.433 0.000 2.510 377 N HA 0.007 4.748 4.740 0.001 0.000 0.186 377 N C 0.295 175.387 175.510 -0.696 0.000 1.051 377 N CA 0.761 53.341 53.050 -0.783 0.000 0.877 377 N CB 0.424 37.841 38.487 -1.784 0.000 1.183 377 N HN 0.132 nan 8.380 nan 0.000 0.443 378 F N 0.687 120.652 119.950 0.025 0.000 2.729 378 F HA 0.308 4.835 4.527 0.001 0.000 0.315 378 F C 1.218 177.091 175.800 0.121 0.000 1.102 378 F CA -0.933 57.136 58.000 0.116 0.000 1.204 378 F CB -0.358 38.734 39.000 0.154 0.000 1.052 378 F HN -0.205 nan 8.300 nan 0.000 0.551 379 S N 0.508 116.252 115.700 0.074 0.000 2.641 379 S HA 0.566 5.036 4.470 0.001 0.000 0.261 379 S C 1.744 176.041 174.600 -0.505 0.000 1.257 379 S CA -0.075 58.047 58.200 -0.130 0.000 0.983 379 S CB 1.116 64.254 63.200 -0.104 0.000 0.990 379 S HN 0.158 nan 8.310 nan 0.000 0.572 380 A N 0.565 122.800 122.820 -0.976 0.000 1.940 380 A HA 0.123 4.444 4.320 0.001 0.000 0.219 380 A C 1.958 179.245 177.584 -0.496 0.000 1.176 380 A CA 1.619 52.955 52.037 -1.169 0.000 0.631 380 A CB -1.615 16.777 19.000 -1.013 0.000 0.814 380 A HN 1.232 nan 8.150 nan 0.000 0.446 381 G N -0.586 108.029 108.800 -0.309 0.000 3.284 381 G HA2 0.417 4.377 3.960 0.001 0.000 0.236 381 G HA3 0.417 4.377 3.960 0.001 0.000 0.236 381 G C 0.665 175.485 174.900 -0.132 0.000 1.158 381 G CA 0.393 45.388 45.100 -0.176 0.000 0.774 381 G HN 0.722 nan 8.290 nan 0.000 0.545 382 G N 0.013 108.732 108.800 -0.134 0.000 2.491 382 G HA2 0.300 4.260 3.960 0.001 0.000 0.238 382 G HA3 0.300 4.260 3.960 0.001 0.000 0.238 382 G C 1.300 176.175 174.900 -0.042 0.000 1.277 382 G CA 0.270 45.316 45.100 -0.089 0.000 0.851 382 G HN 0.587 nan 8.290 nan 0.000 0.573 383 V N 0.058 119.949 119.914 -0.039 0.000 2.913 383 V HA 0.011 4.131 4.120 0.001 0.000 0.260 383 V C 1.836 177.902 176.094 -0.047 0.000 1.098 383 V CA 1.276 63.552 62.300 -0.041 0.000 1.121 383 V CB -0.875 30.911 31.823 -0.060 0.000 0.714 383 V HN 0.515 nan 8.190 nan 0.000 0.487 384 F N 0.912 120.776 119.950 -0.143 0.000 2.315 384 F HA 0.246 4.774 4.527 0.001 0.000 0.284 384 F C 2.428 178.307 175.800 0.132 0.000 1.049 384 F CA 1.286 59.225 58.000 -0.100 0.000 1.323 384 F CB -0.574 38.230 39.000 -0.327 0.000 1.113 384 F HN 0.176 nan 8.300 nan 0.000 0.544 385 E N 0.710 121.106 120.200 0.326 0.000 2.130 385 E HA -0.254 4.096 4.350 0.001 0.000 0.196 385 E C 1.987 178.676 176.600 0.148 0.000 0.998 385 E CA 1.668 58.248 56.400 0.300 0.000 0.806 385 E CB -0.332 29.539 29.700 0.285 0.000 0.738 385 E HN 0.425 nan 8.360 nan 0.000 0.459 386 Q N -0.366 119.472 119.800 0.064 0.000 2.152 386 Q HA -0.191 4.149 4.340 0.001 0.000 0.206 386 Q C 1.394 177.383 176.000 -0.019 0.000 0.985 386 Q CA 1.676 57.479 55.803 0.000 0.000 0.863 386 Q CB -0.045 28.674 28.738 -0.031 0.000 0.904 386 Q HN 0.395 nan 8.270 nan 0.000 0.422 387 D N -0.210 120.186 120.400 -0.007 0.000 2.271 387 D HA -0.066 4.575 4.640 0.001 0.000 0.206 387 D C 1.211 177.395 176.300 -0.193 0.000 0.967 387 D CA 0.472 54.415 54.000 -0.094 0.000 0.867 387 D CB -0.048 40.679 40.800 -0.120 0.000 0.960 387 D HN 0.188 nan 8.370 nan 0.000 0.509 388 D N 0.747 121.052 120.400 -0.158 0.000 2.092 388 D HA -0.116 4.524 4.640 0.001 0.000 0.193 388 D C 2.091 177.838 176.300 -0.922 0.000 0.994 388 D CA 1.378 55.061 54.000 -0.528 0.000 0.828 388 D CB -0.213 40.354 40.800 -0.389 0.000 0.963 388 D HN 0.244 nan 8.370 nan 0.000 0.450 389 G N 0.610 109.126 108.800 -0.473 0.000 2.443 389 G HA2 -0.250 3.711 3.960 0.001 0.000 0.219 389 G HA3 -0.250 3.711 3.960 0.001 0.000 0.219 389 G C 1.548 176.406 174.900 -0.069 0.000 1.131 389 G CA 0.739 45.745 45.100 -0.157 0.000 0.775 389 G HN 0.210 nan 8.290 nan 0.000 0.547 390 E N 1.470 121.601 120.200 -0.116 0.000 2.058 390 E HA -0.148 4.202 4.350 0.001 0.000 0.194 390 E C 2.194 178.731 176.600 -0.105 0.000 0.997 390 E CA 1.835 58.185 56.400 -0.083 0.000 0.801 390 E CB -0.510 29.134 29.700 -0.093 0.000 0.746 390 E HN 0.610 nan 8.360 nan 0.000 0.450 391 N N -0.774 117.809 118.700 -0.194 0.000 2.084 391 N HA -0.167 4.574 4.740 0.001 0.000 0.190 391 N C 1.457 176.912 175.510 -0.092 0.000 1.030 391 N CA 1.369 54.311 53.050 -0.179 0.000 0.849 391 N CB -0.317 38.021 38.487 -0.248 0.000 1.012 391 N HN 0.261 nan 8.380 nan 0.000 0.423 392 W N 1.157 122.338 121.300 -0.199 0.000 2.338 392 W HA -0.031 4.629 4.660 0.001 0.000 0.304 392 W C 2.147 178.530 176.519 -0.227 0.000 1.212 392 W CA 0.223 57.392 57.345 -0.293 0.000 1.264 392 W CB -1.256 28.107 29.460 -0.163 0.000 1.142 392 W HN -0.091 nan 8.180 nan 0.000 0.512 393 V N 0.705 120.689 119.914 0.117 0.000 2.332 393 V HA -0.281 3.839 4.120 0.001 0.000 0.248 393 V C 2.429 178.520 176.094 -0.004 0.000 1.055 393 V CA 2.118 64.455 62.300 0.063 0.000 1.038 393 V CB -0.644 31.218 31.823 0.064 0.000 0.651 393 V HN 0.031 nan 8.190 nan 0.000 0.450 394 E N -0.177 119.999 120.200 -0.038 0.000 2.072 394 E HA -0.099 4.252 4.350 0.001 0.000 0.190 394 E C 2.150 178.692 176.600 -0.097 0.000 0.982 394 E CA 1.157 57.521 56.400 -0.060 0.000 0.803 394 E CB -0.302 29.357 29.700 -0.067 0.000 0.755 394 E HN 0.597 nan 8.360 nan 0.000 0.453 395 I N 0.969 121.433 120.570 -0.177 0.000 2.208 395 I HA -0.323 3.847 4.170 0.001 0.000 0.245 395 I C 2.647 178.651 176.117 -0.187 0.000 1.097 395 I CA 1.271 62.405 61.300 -0.275 0.000 1.363 395 I CB -0.259 37.368 38.000 -0.622 0.000 1.051 395 I HN 0.076 nan 8.210 nan 0.000 0.413 396 Q N 1.313 121.026 119.800 -0.145 0.000 2.079 396 Q HA -0.237 4.104 4.340 0.001 0.000 0.200 396 Q C 2.070 178.075 176.000 0.007 0.000 0.974 396 Q CA 1.754 57.549 55.803 -0.013 0.000 0.840 396 Q CB -0.132 28.624 28.738 0.029 0.000 0.898 396 Q HN 0.229 nan 8.270 nan 0.000 0.430 397 K N -0.517 119.880 120.400 -0.006 0.000 2.032 397 K HA -0.085 4.235 4.320 0.001 0.000 0.209 397 K C 1.862 178.465 176.600 0.004 0.000 1.048 397 K CA 1.969 58.259 56.287 0.005 0.000 0.927 397 K CB -1.088 31.412 32.500 0.000 0.000 0.712 397 K HN 0.290 nan 8.250 nan 0.000 0.441 398 G N 0.517 109.308 108.800 -0.014 0.000 2.448 398 G HA2 -0.181 3.779 3.960 0.001 0.000 0.219 398 G HA3 -0.181 3.779 3.960 0.001 0.000 0.219 398 G C 1.346 176.250 174.900 0.007 0.000 1.127 398 G CA 0.926 46.020 45.100 -0.011 0.000 0.766 398 G HN 0.334 nan 8.290 nan 0.000 0.552 399 L N -0.184 121.050 121.223 0.018 0.000 2.610 399 L HA 0.134 4.474 4.340 0.001 0.000 0.232 399 L C 2.803 179.707 176.870 0.057 0.000 1.149 399 L CA -0.023 54.845 54.840 0.045 0.000 0.872 399 L CB -0.102 42.005 42.059 0.080 0.000 0.992 399 L HN 0.159 nan 8.230 nan 0.000 0.447 400 R N 0.396 120.926 120.500 0.050 0.000 2.189 400 R HA -0.011 4.330 4.340 0.001 0.000 0.223 400 R C 1.231 177.573 176.300 0.070 0.000 1.092 400 R CA 0.580 56.714 56.100 0.057 0.000 0.989 400 R CB -0.354 29.974 30.300 0.046 0.000 0.876 400 R HN 0.310 nan 8.270 nan 0.000 0.457 401 G N -0.430 108.407 108.800 0.062 0.000 2.491 401 G HA2 -0.080 3.881 3.960 0.001 0.000 0.242 401 G HA3 -0.080 3.881 3.960 0.001 0.000 0.242 401 G C 0.029 174.993 174.900 0.106 0.000 1.266 401 G CA -0.395 44.752 45.100 0.080 0.000 0.844 401 G HN 0.204 nan 8.290 nan 0.000 0.571 402 Y N 1.453 121.767 120.300 0.023 0.000 2.206 402 Y HA 0.012 4.562 4.550 0.001 0.000 0.292 402 Y C 2.573 178.487 175.900 0.023 0.000 1.123 402 Y CA 1.748 59.863 58.100 0.025 0.000 1.142 402 Y CB 0.066 38.538 38.460 0.019 0.000 1.006 402 Y HN 0.459 nan 8.280 nan 0.000 0.518 403 K N 0.678 121.004 120.400 -0.125 0.000 2.288 403 K HA 0.089 4.409 4.320 0.001 0.000 0.201 403 K C 2.047 178.554 176.600 -0.156 0.000 1.048 403 K CA 0.924 57.083 56.287 -0.214 0.000 0.956 403 K CB -0.504 31.989 32.500 -0.011 0.000 0.746 403 K HN 0.416 nan 8.250 nan 0.000 0.461 404 A N 0.396 123.167 122.820 -0.082 0.000 2.172 404 A HA -0.105 4.215 4.320 0.001 0.000 0.216 404 A C 1.398 178.947 177.584 -0.059 0.000 1.154 404 A CA 1.279 53.286 52.037 -0.050 0.000 0.701 404 A CB -0.149 18.843 19.000 -0.014 0.000 0.789 404 A HN 0.208 nan 8.150 nan 0.000 0.465 405 K N -0.321 120.015 120.400 -0.106 0.000 2.358 405 K HA 0.049 4.370 4.320 0.001 0.000 0.200 405 K C 1.579 178.100 176.600 -0.131 0.000 1.030 405 K CA 0.710 56.948 56.287 -0.082 0.000 1.097 405 K CB 0.404 32.881 32.500 -0.039 0.000 0.862 405 K HN 0.551 nan 8.250 nan 0.000 0.534 406 S N 0.265 115.836 115.700 -0.216 0.000 2.496 406 S HA 0.040 4.511 4.470 0.001 0.000 0.224 406 S C 0.719 175.253 174.600 -0.110 0.000 0.996 406 S CA 0.127 58.197 58.200 -0.217 0.000 0.927 406 S CB 0.121 63.124 63.200 -0.328 0.000 0.774 406 S HN 0.067 nan 8.310 nan 0.000 0.524 407 Q N 1.873 121.623 119.800 -0.083 0.000 2.365 407 Q HA 0.517 4.857 4.340 0.001 0.000 0.269 407 Q C -2.901 173.075 176.000 -0.041 0.000 1.061 407 Q CA -2.344 53.428 55.803 -0.052 0.000 0.816 407 Q CB 1.862 30.573 28.738 -0.045 0.000 1.325 407 Q HN 0.216 nan 8.270 nan 0.000 0.446 408 P HA 0.213 nan 4.420 nan 0.000 0.274 408 P C -0.509 176.770 177.300 -0.034 0.000 1.237 408 P CA -0.227 62.850 63.100 -0.038 0.000 0.793 408 P CB 0.874 32.552 31.700 -0.038 0.000 0.977 409 L N 1.506 122.705 121.223 -0.040 0.000 2.357 409 L HA 0.334 4.674 4.340 0.001 0.000 0.273 409 L C 0.997 177.843 176.870 -0.039 0.000 1.080 409 L CA -0.731 54.091 54.840 -0.031 0.000 0.803 409 L CB 0.375 42.423 42.059 -0.017 0.000 1.174 409 L HN 0.379 nan 8.230 nan 0.000 0.443 410 N N 1.327 120.014 118.700 -0.021 0.000 2.420 410 N HA 0.340 5.081 4.740 0.001 0.000 0.262 410 N C -0.225 175.275 175.510 -0.016 0.000 1.144 410 N CA 0.003 53.042 53.050 -0.018 0.000 0.952 410 N CB 0.895 39.379 38.487 -0.006 0.000 1.081 410 N HN 0.708 nan 8.380 nan 0.000 0.480 411 A N 3.547 126.350 122.820 -0.028 0.000 2.812 411 A HA 0.177 4.498 4.320 0.001 0.000 0.294 411 A C 0.488 178.060 177.584 -0.019 0.000 1.014 411 A CA -0.409 51.617 52.037 -0.018 0.000 1.024 411 A CB 0.136 19.116 19.000 -0.033 0.000 1.162 411 A HN 0.813 nan 8.150 nan 0.000 0.511 412 Q N -0.417 119.368 119.800 -0.024 0.000 2.356 412 Q HA 0.256 4.596 4.340 0.001 0.000 0.205 412 Q C 0.550 176.530 176.000 -0.032 0.000 0.901 412 Q CA -0.040 55.747 55.803 -0.026 0.000 0.938 412 Q CB 0.315 29.039 28.738 -0.023 0.000 1.081 412 Q HN 0.733 nan 8.270 nan 0.000 0.517 413 M N 0.835 120.407 119.600 -0.046 0.000 2.303 413 M HA 0.039 4.519 4.480 0.001 0.000 0.350 413 M C 0.412 176.690 176.300 -0.038 0.000 1.518 413 M CA 1.094 56.354 55.300 -0.068 0.000 1.070 413 M CB 0.150 32.667 32.600 -0.138 0.000 1.910 413 M HN 0.509 nan 8.290 nan 0.000 0.458 414 G N 4.250 113.039 108.800 -0.019 0.000 2.198 414 G HA2 -0.247 3.713 3.960 0.001 0.000 0.257 414 G HA3 -0.247 3.713 3.960 0.001 0.000 0.257 414 G C -0.443 174.453 174.900 -0.007 0.000 1.042 414 G CA -0.296 44.806 45.100 0.003 0.000 0.791 414 G HN 0.634 nan 8.290 nan 0.000 0.502 415 L N 0.634 121.848 121.223 -0.015 0.000 2.477 415 L HA 0.524 4.865 4.340 0.001 0.000 0.272 415 L C 1.616 178.478 176.870 -0.013 0.000 1.157 415 L CA 1.687 56.516 54.840 -0.018 0.000 0.889 415 L CB 0.466 42.513 42.059 -0.020 0.000 1.158 415 L HN 1.484 nan 8.230 nan 0.000 0.473 416 G N 3.997 112.788 108.800 -0.015 0.000 2.153 416 G HA2 -0.316 3.644 3.960 0.001 0.000 0.252 416 G HA3 -0.316 3.644 3.960 0.001 0.000 0.252 416 G C 1.136 176.036 174.900 0.001 0.000 0.994 416 G CA 0.569 45.664 45.100 -0.009 0.000 0.698 416 G HN 0.641 nan 8.290 nan 0.000 0.521 417 R N -0.297 120.206 120.500 0.005 0.000 2.362 417 R HA 0.231 4.571 4.340 0.001 0.000 0.227 417 R C 0.460 176.780 176.300 0.033 0.000 0.905 417 R CA 0.321 56.431 56.100 0.018 0.000 1.067 417 R CB 0.455 30.765 30.300 0.018 0.000 1.078 417 R HN 0.338 nan 8.270 nan 0.000 0.516 418 S N 0.843 116.558 115.700 0.025 0.000 2.578 418 S HA 0.537 5.007 4.470 0.001 0.000 0.283 418 S C 0.042 174.675 174.600 0.055 0.000 1.195 418 S CA -0.389 57.835 58.200 0.039 0.000 1.050 418 S CB 1.775 64.981 63.200 0.009 0.000 1.012 418 S HN 0.336 nan 8.310 nan 0.000 0.511 419 Q N -0.181 119.675 119.800 0.092 0.000 2.379 419 Q HA 0.573 4.914 4.340 0.001 0.000 0.278 419 Q C 0.386 176.471 176.000 0.142 0.000 1.068 419 Q CA -0.524 55.341 55.803 0.104 0.000 0.816 419 Q CB 0.667 29.468 28.738 0.105 0.000 1.387 419 Q HN 0.815 nan 8.270 nan 0.000 0.413 420 T N -2.523 112.107 114.554 0.126 0.000 3.129 420 T HA 0.330 4.681 4.350 0.001 0.000 0.251 420 T C 0.948 175.744 174.700 0.161 0.000 1.117 420 T CA 0.756 62.946 62.100 0.150 0.000 1.034 420 T CB 0.094 69.034 68.868 0.120 0.000 0.968 420 T HN 1.253 nan 8.240 nan 0.000 0.526 421 G N 0.808 109.700 108.800 0.154 0.000 4.477 421 G HA2 0.406 4.367 3.960 0.001 0.000 0.319 421 G HA3 0.406 4.367 3.960 0.001 0.000 0.319 421 G C -1.007 173.990 174.900 0.161 0.000 1.391 421 G CA -0.604 44.576 45.100 0.133 0.000 1.261 421 G HN 0.619 nan 8.290 nan 0.000 0.556 422 H N 2.017 121.167 119.070 0.133 0.000 2.481 422 H HA 0.411 4.968 4.556 0.001 0.000 0.333 422 H C -1.068 174.315 175.328 0.092 0.000 1.066 422 H CA -1.591 54.548 56.048 0.151 0.000 1.209 422 H CB 2.709 32.629 29.762 0.264 0.000 1.445 422 H HN 0.144 nan 8.280 nan 0.000 0.488 423 P HA -0.176 nan 4.420 nan 0.000 0.214 423 P C 0.462 177.760 177.300 -0.004 0.000 1.163 423 P CA 1.292 64.365 63.100 -0.044 0.000 0.883 423 P CB 0.578 32.199 31.700 -0.133 0.000 0.788 424 D N -1.089 119.339 120.400 0.047 0.000 2.162 424 D HA 0.018 4.659 4.640 0.001 0.000 0.203 424 D C 0.373 176.330 176.300 -0.571 0.000 0.967 424 D CA 0.898 54.659 54.000 -0.398 0.000 0.840 424 D CB -0.051 40.262 40.800 -0.812 0.000 0.972 424 D HN 0.259 nan 8.370 nan 0.000 0.482 425 F N 1.436 121.569 119.950 0.305 0.000 2.477 425 F HA 0.344 4.871 4.527 0.001 0.000 0.335 425 F C -2.193 173.732 175.800 0.208 0.000 1.130 425 F CA -2.386 55.707 58.000 0.156 0.000 0.948 425 F CB 2.233 41.367 39.000 0.223 0.000 1.154 425 F HN -0.271 nan 8.300 nan 0.000 0.439 426 P HA 0.543 nan 4.420 nan 0.000 0.281 426 P C 0.225 177.753 177.300 0.381 0.000 1.249 426 P CA 0.064 63.305 63.100 0.236 0.000 0.810 426 P CB 1.758 33.500 31.700 0.070 0.000 1.008 427 G N 1.516 110.533 108.800 0.362 0.000 2.526 427 G HA2 -0.191 3.769 3.960 0.001 0.000 0.250 427 G HA3 -0.191 3.769 3.960 0.001 0.000 0.250 427 G C -0.737 174.394 174.900 0.385 0.000 1.289 427 G CA -0.671 44.714 45.100 0.475 0.000 0.947 427 G HN 0.716 nan 8.290 nan 0.000 0.517 428 N N 0.194 119.080 118.700 0.309 0.000 2.415 428 N HA 0.464 5.205 4.740 0.001 0.000 0.250 428 N C -0.190 175.406 175.510 0.144 0.000 1.127 428 N CA 0.076 53.213 53.050 0.146 0.000 0.945 428 N CB 0.660 39.150 38.487 0.006 0.000 1.196 428 N HN 0.707 nan 8.380 nan 0.000 0.499 429 V N 2.070 122.093 119.914 0.182 0.000 2.495 429 V HA 0.803 4.924 4.120 0.001 0.000 0.298 429 V C 0.963 177.103 176.094 0.077 0.000 1.031 429 V CA -0.549 61.837 62.300 0.144 0.000 0.871 429 V CB 1.312 33.259 31.823 0.207 0.000 0.988 429 V HN 0.682 nan 8.190 nan 0.000 0.432 430 G N 2.203 110.993 108.800 -0.016 0.000 3.264 430 G HA2 0.466 4.426 3.960 0.001 0.000 0.168 430 G HA3 0.466 4.426 3.960 0.001 0.000 0.168 430 G C -1.633 173.255 174.900 -0.019 0.000 1.145 430 G CA -0.445 44.663 45.100 0.012 0.000 0.855 430 G HN 0.451 nan 8.290 nan 0.000 0.629 431 Y N -0.470 119.745 120.300 -0.142 0.000 2.403 431 Y HA 0.465 5.015 4.550 0.001 0.000 0.323 431 Y C 1.426 177.148 175.900 -0.295 0.000 1.226 431 Y CA -0.357 57.634 58.100 -0.181 0.000 1.235 431 Y CB 1.938 40.349 38.460 -0.081 0.000 1.248 431 Y HN 0.272 nan 8.280 nan 0.000 0.489 432 V N 4.707 123.903 119.914 -1.196 0.000 2.469 432 V HA -0.221 3.900 4.120 0.001 0.000 0.251 432 V C -0.430 175.123 176.094 -0.902 0.000 1.064 432 V CA 1.641 63.252 62.300 -1.148 0.000 1.066 432 V CB -0.708 30.354 31.823 -1.268 0.000 0.667 432 V HN 0.632 nan 8.190 nan 0.000 0.461 433 Y N 0.670 120.533 120.300 -0.727 0.000 2.595 433 Y HA 0.752 5.302 4.550 0.001 0.000 0.336 433 Y C 0.240 176.067 175.900 -0.122 0.000 0.996 433 Y CA -0.486 57.463 58.100 -0.252 0.000 1.260 433 Y CB 0.457 38.888 38.460 -0.050 0.000 1.108 433 Y HN 0.253 nan 8.280 nan 0.000 0.509 434 A N 1.840 124.658 122.820 -0.004 0.000 2.540 434 A HA 0.730 5.051 4.320 0.001 0.000 0.291 434 A C -0.494 177.074 177.584 -0.028 0.000 1.083 434 A CA -0.919 51.105 52.037 -0.022 0.000 0.650 434 A CB 1.139 20.129 19.000 -0.016 0.000 1.292 434 A HN 0.563 nan 8.150 nan 0.000 0.435 435 E N -0.482 119.704 120.200 -0.025 0.000 2.968 435 E HA 0.113 4.463 4.350 0.001 0.000 0.202 435 E C 0.346 176.938 176.600 -0.012 0.000 0.979 435 E CA -0.109 56.290 56.400 -0.001 0.000 1.192 435 E CB 0.981 30.690 29.700 0.014 0.000 1.059 435 E HN 0.626 nan 8.360 nan 0.000 0.470 436 E N 1.335 121.510 120.200 -0.041 0.000 2.072 436 E HA -0.115 4.235 4.350 0.001 0.000 0.191 436 E C 1.879 178.424 176.600 -0.092 0.000 0.985 436 E CA 1.606 57.967 56.400 -0.065 0.000 0.801 436 E CB -0.001 29.653 29.700 -0.077 0.000 0.750 436 E HN 0.300 nan 8.360 nan 0.000 0.452 437 A N 0.793 123.551 122.820 -0.103 0.000 1.902 437 A HA -0.046 4.275 4.320 0.001 0.000 0.217 437 A C 2.427 179.965 177.584 -0.077 0.000 1.181 437 A CA 2.081 54.043 52.037 -0.125 0.000 0.623 437 A CB -1.037 17.906 19.000 -0.096 0.000 0.818 437 A HN 0.374 nan 8.150 nan 0.000 0.443 438 A N -0.035 122.777 122.820 -0.014 0.000 1.851 438 A HA -0.195 4.125 4.320 0.001 0.000 0.216 438 A C 2.238 179.879 177.584 0.096 0.000 1.195 438 A CA 1.649 53.710 52.037 0.039 0.000 0.622 438 A CB -0.564 18.517 19.000 0.135 0.000 0.831 438 A HN 0.536 nan 8.150 nan 0.000 0.444 439 R N -0.963 119.589 120.500 0.087 0.000 2.105 439 R HA -0.134 4.206 4.340 0.001 0.000 0.239 439 R C 2.322 178.651 176.300 0.048 0.000 1.135 439 R CA 1.169 57.323 56.100 0.090 0.000 0.967 439 R CB -0.636 29.673 30.300 0.015 0.000 0.861 439 R HN 0.565 nan 8.270 nan 0.000 0.442 440 G N 0.643 109.416 108.800 -0.045 0.000 2.408 440 G HA2 -0.267 3.693 3.960 0.001 0.000 0.217 440 G HA3 -0.267 3.693 3.960 0.001 0.000 0.217 440 G C 1.381 176.190 174.900 -0.152 0.000 1.150 440 G CA 0.385 45.422 45.100 -0.105 0.000 0.776 440 G HN 0.185 nan 8.290 nan 0.000 0.542 441 M N -0.847 118.641 119.600 -0.187 0.000 2.132 441 M HA 0.024 4.504 4.480 0.001 0.000 0.263 441 M C 2.327 178.460 176.300 -0.278 0.000 1.065 441 M CA 1.263 56.391 55.300 -0.287 0.000 1.122 441 M CB -0.071 32.365 32.600 -0.273 0.000 1.365 441 M HN 0.377 nan 8.290 nan 0.000 0.411 442 Y N -1.479 118.780 120.300 -0.068 0.000 2.314 442 Y HA -0.246 4.304 4.550 0.001 0.000 0.293 442 Y C 2.447 178.368 175.900 0.035 0.000 1.129 442 Y CA 1.629 59.694 58.100 -0.058 0.000 1.201 442 Y CB -0.497 37.882 38.460 -0.136 0.000 0.999 442 Y HN 0.431 nan 8.280 nan 0.000 0.541 443 H N -1.171 117.932 119.070 0.054 0.000 2.357 443 H HA -0.192 4.364 4.556 0.001 0.000 0.301 443 H C 2.153 177.419 175.328 -0.102 0.000 1.082 443 H CA 2.215 58.255 56.048 -0.014 0.000 1.342 443 H CB -0.186 29.546 29.762 -0.050 0.000 1.389 443 H HN 0.334 nan 8.280 nan 0.000 0.511 444 H N -1.191 117.667 119.070 -0.353 0.000 2.357 444 H HA -0.120 4.436 4.556 0.001 0.000 0.301 444 H C 2.055 177.033 175.328 -0.584 0.000 1.082 444 H CA 1.816 57.486 56.048 -0.630 0.000 1.342 444 H CB -0.667 28.537 29.762 -0.930 0.000 1.389 444 H HN 0.559 nan 8.280 nan 0.000 0.511 445 W N 0.645 121.547 121.300 -0.664 0.000 2.318 445 W HA -0.309 4.351 4.660 0.001 0.000 0.313 445 W C 2.393 178.729 176.519 -0.305 0.000 1.221 445 W CA 2.294 59.447 57.345 -0.321 0.000 1.266 445 W CB -0.368 29.064 29.460 -0.046 0.000 1.150 445 W HN 0.247 nan 8.180 nan 0.000 0.496 446 M N 1.092 120.619 119.600 -0.122 0.000 2.117 446 M HA -0.208 4.272 4.480 0.001 0.000 0.262 446 M C 1.970 177.971 176.300 -0.500 0.000 1.065 446 M CA 1.972 57.073 55.300 -0.332 0.000 1.114 446 M CB -0.837 31.720 32.600 -0.073 0.000 1.361 446 M HN 0.140 nan 8.290 nan 0.000 0.408 447 R N -0.410 119.758 120.500 -0.554 0.000 2.073 447 R HA -0.129 4.212 4.340 0.001 0.000 0.234 447 R C 2.221 178.207 176.300 -0.522 0.000 1.134 447 R CA 1.583 57.374 56.100 -0.514 0.000 0.952 447 R CB -0.381 29.608 30.300 -0.519 0.000 0.850 447 R HN 0.412 nan 8.270 nan 0.000 0.433 448 M N -0.035 119.168 119.600 -0.662 0.000 2.149 448 M HA -0.140 4.340 4.480 0.001 0.000 0.261 448 M C 2.124 178.117 176.300 -0.512 0.000 1.064 448 M CA 1.526 56.477 55.300 -0.582 0.000 1.102 448 M CB -0.445 31.840 32.600 -0.524 0.000 1.369 448 M HN 0.178 nan 8.290 nan 0.000 0.408 449 M N -0.830 118.400 119.600 -0.616 0.000 2.447 449 M HA -0.026 4.454 4.480 0.001 0.000 0.264 449 M C 2.009 178.071 176.300 -0.397 0.000 1.095 449 M CA 1.233 56.185 55.300 -0.580 0.000 1.125 449 M CB -0.813 31.240 32.600 -0.912 0.000 1.389 449 M HN 0.347 nan 8.290 nan 0.000 0.459 450 S N -1.301 114.185 115.700 -0.358 0.000 2.511 450 S HA 0.179 4.650 4.470 0.001 0.000 0.214 450 S C 0.414 174.898 174.600 -0.194 0.000 0.997 450 S CA -0.373 57.686 58.200 -0.235 0.000 0.908 450 S CB 0.228 63.305 63.200 -0.205 0.000 0.803 450 S HN 0.398 nan 8.310 nan 0.000 0.504 451 E N 2.117 122.175 120.200 -0.237 0.000 2.145 451 E HA 0.324 4.674 4.350 0.001 0.000 0.270 451 E C -2.223 174.245 176.600 -0.221 0.000 0.906 451 E CA -2.383 53.898 56.400 -0.199 0.000 0.761 451 E CB 1.823 31.404 29.700 -0.198 0.000 1.116 451 E HN 0.097 nan 8.360 nan 0.000 0.408 452 P HA -0.099 nan 4.420 nan 0.000 0.216 452 P C 0.319 177.521 177.300 -0.163 0.000 1.153 452 P CA 0.725 63.739 63.100 -0.143 0.000 0.844 452 P CB 0.397 32.047 31.700 -0.084 0.000 0.787 453 S N -2.135 113.486 115.700 -0.132 0.000 2.537 453 S HA 0.262 4.733 4.470 0.001 0.000 0.301 453 S C 0.025 174.575 174.600 -0.085 0.000 1.092 453 S CA -0.751 57.406 58.200 -0.072 0.000 1.048 453 S CB 0.218 63.424 63.200 0.010 0.000 1.053 453 S HN 0.009 nan 8.310 nan 0.000 0.501 454 W N 2.720 124.048 121.300 0.047 0.000 2.721 454 W HA 0.078 4.738 4.660 0.001 0.000 0.245 454 W C 2.266 178.818 176.519 0.055 0.000 1.276 454 W CA 0.443 57.831 57.345 0.072 0.000 1.342 454 W CB -0.144 29.361 29.460 0.075 0.000 1.135 454 W HN 0.895 nan 8.180 nan 0.000 0.654 455 A N -0.086 122.866 122.820 0.219 0.000 1.972 455 A HA -0.222 4.099 4.320 0.001 0.000 0.219 455 A C 1.981 179.635 177.584 0.116 0.000 1.169 455 A CA 2.329 54.450 52.037 0.141 0.000 0.635 455 A CB -1.031 18.023 19.000 0.090 0.000 0.810 455 A HN 0.295 nan 8.150 nan 0.000 0.446 456 T N -3.890 110.722 114.554 0.096 0.000 3.001 456 T HA 0.344 4.695 4.350 0.001 0.000 0.251 456 T C 1.501 176.279 174.700 0.130 0.000 1.040 456 T CA 0.456 62.606 62.100 0.082 0.000 0.985 456 T CB -0.090 68.797 68.868 0.031 0.000 1.011 456 T HN 0.224 nan 8.240 nan 0.000 0.509 457 L N 0.772 122.097 121.223 0.171 0.000 2.354 457 L HA 0.308 4.649 4.340 0.001 0.000 0.212 457 L C 1.282 178.526 176.870 0.622 0.000 1.091 457 L CA -0.090 54.919 54.840 0.281 0.000 0.828 457 L CB -0.112 41.889 42.059 -0.096 0.000 0.973 457 L HN 0.314 nan 8.230 nan 0.000 0.461 458 K N 1.199 121.902 120.400 0.505 0.000 2.414 458 K HA 0.199 4.519 4.320 0.001 0.000 0.272 458 K C -2.288 174.184 176.600 -0.214 0.000 0.993 458 K CA -1.437 54.965 56.287 0.191 0.000 0.964 458 K CB -0.348 32.224 32.500 0.120 0.000 0.925 458 K HN -0.203 nan 8.250 nan 0.000 0.487 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.608 63.100 -0.820 0.000 0.800 459 P CB 0.000 31.226 31.700 -0.790 0.000 0.726