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 2xso_1_S 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 PTCSFLPAMN 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 0.000 175.348 175.510 -0.270 0.000 1.280 18 N CA 0.000 52.917 53.050 -0.221 0.000 0.885 18 N CB 0.000 38.441 38.487 -0.077 0.000 1.341 19 W N 2.713 124.008 121.300 -0.008 0.000 2.430 19 W HA 0.250 4.909 4.660 -0.001 0.000 0.380 19 W C 0.617 177.113 176.519 -0.038 0.000 1.045 19 W CA -0.461 56.872 57.345 -0.020 0.000 1.547 19 W CB 0.210 29.658 29.460 -0.021 0.000 1.554 19 W HN 0.375 nan 8.180 nan 0.000 0.378 20 T N 0.347 114.983 114.554 0.137 0.000 2.899 20 T HA 0.151 4.500 4.350 -0.000 0.000 0.295 20 T C -1.603 173.143 174.700 0.076 0.000 1.033 20 T CA -1.591 60.552 62.100 0.072 0.000 1.084 20 T CB 1.498 70.381 68.868 0.024 0.000 0.979 20 T HN 0.046 nan 8.240 nan 0.000 0.532 21 P HA -0.111 nan 4.420 nan 0.000 0.217 21 P C 1.137 178.431 177.300 -0.011 0.000 1.148 21 P CA 1.028 64.115 63.100 -0.021 0.000 0.834 21 P CB 0.074 31.748 31.700 -0.042 0.000 0.783 22 E N -0.943 119.262 120.200 0.009 0.000 2.208 22 E HA -0.033 4.316 4.350 -0.000 0.000 0.193 22 E C 2.068 178.691 176.600 0.039 0.000 0.988 22 E CA 1.160 57.568 56.400 0.013 0.000 0.828 22 E CB -0.906 28.800 29.700 0.009 0.000 0.763 22 E HN 0.171 nan 8.360 nan 0.000 0.478 23 A N 0.386 123.255 122.820 0.081 0.000 1.898 23 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 23 A C 2.177 179.874 177.584 0.189 0.000 1.183 23 A CA 0.705 52.832 52.037 0.150 0.000 0.622 23 A CB -0.490 18.629 19.000 0.198 0.000 0.824 23 A HN 0.178 nan 8.150 nan 0.000 0.444 24 I N -0.343 120.316 120.570 0.147 0.000 2.264 24 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 24 I C 2.635 178.730 176.117 -0.038 0.000 1.111 24 I CA 1.237 62.536 61.300 -0.001 0.000 1.382 24 I CB -0.225 37.691 38.000 -0.139 0.000 1.060 24 I HN 0.293 nan 8.210 nan 0.000 0.418 25 R N 0.261 120.743 120.500 -0.030 0.000 2.152 25 R HA -0.096 4.243 4.340 -0.000 0.000 0.232 25 R C 2.152 178.458 176.300 0.009 0.000 1.117 25 R CA 1.285 57.364 56.100 -0.035 0.000 0.981 25 R CB -0.530 29.750 30.300 -0.033 0.000 0.870 25 R HN 0.436 nan 8.270 nan 0.000 0.451 26 G N 0.328 109.149 108.800 0.035 0.000 2.880 26 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.209 26 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.209 26 G C 1.357 176.285 174.900 0.047 0.000 1.157 26 G CA -0.213 44.913 45.100 0.043 0.000 0.779 26 G HN 0.104 nan 8.290 nan 0.000 0.539 27 L N -0.017 121.240 121.223 0.057 0.000 2.093 27 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 27 L C 0.416 177.291 176.870 0.008 0.000 1.085 27 L CA 0.572 55.441 54.840 0.048 0.000 0.755 27 L CB -0.088 42.021 42.059 0.084 0.000 0.904 27 L HN -0.026 nan 8.230 nan 0.000 0.435 28 V N -0.257 119.679 119.914 0.038 0.000 2.483 28 V HA 0.255 4.375 4.120 -0.000 0.000 0.297 28 V C -0.878 175.243 176.094 0.044 0.000 1.027 28 V CA -0.766 61.548 62.300 0.023 0.000 0.855 28 V CB 1.985 33.873 31.823 0.108 0.000 0.995 28 V HN -0.025 nan 8.190 nan 0.000 0.424 29 D N 3.732 124.140 120.400 0.013 0.000 2.427 29 D HA 0.227 4.867 4.640 -0.000 0.000 0.226 29 D C 0.929 177.238 176.300 0.015 0.000 1.076 29 D CA -0.283 53.731 54.000 0.023 0.000 0.849 29 D CB 1.930 42.732 40.800 0.003 0.000 1.052 29 D HN 0.751 nan 8.370 nan 0.000 0.515 30 Q N 2.213 122.032 119.800 0.031 0.000 2.389 30 Q HA -0.021 4.319 4.340 -0.000 0.000 0.204 30 Q C 0.622 176.594 176.000 -0.048 0.000 0.944 30 Q CA 0.674 56.465 55.803 -0.020 0.000 0.908 30 Q CB 0.415 29.102 28.738 -0.085 0.000 1.002 30 Q HN 0.223 nan 8.270 nan 0.000 0.493 31 E N 2.050 122.229 120.200 -0.035 0.000 2.021 31 E HA -0.052 4.298 4.350 -0.000 0.000 0.189 31 E C 1.669 178.255 176.600 -0.023 0.000 0.980 31 E CA 1.147 57.527 56.400 -0.034 0.000 0.803 31 E CB 0.073 29.759 29.700 -0.023 0.000 0.766 31 E HN 0.446 nan 8.360 nan 0.000 0.449 32 K N -0.413 119.978 120.400 -0.016 0.000 2.366 32 K HA 0.084 4.404 4.320 -0.000 0.000 0.198 32 K C 0.752 177.341 176.600 -0.018 0.000 1.044 32 K CA 0.618 56.897 56.287 -0.014 0.000 0.973 32 K CB 0.266 32.760 32.500 -0.011 0.000 0.767 32 K HN 0.229 nan 8.250 nan 0.000 0.475 33 G N 1.810 110.597 108.800 -0.021 0.000 2.341 33 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.278 33 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.278 33 G C -0.511 174.369 174.900 -0.034 0.000 1.111 33 G CA -0.317 44.767 45.100 -0.025 0.000 0.982 33 G HN 0.105 nan 8.290 nan 0.000 0.502 34 L N -0.581 120.616 121.223 -0.043 0.000 2.370 34 L HA 0.790 5.130 4.340 -0.000 0.000 0.266 34 L C 0.262 177.072 176.870 -0.100 0.000 1.002 34 L CA -1.162 53.643 54.840 -0.058 0.000 0.818 34 L CB 2.199 44.235 42.059 -0.038 0.000 1.325 34 L HN 0.121 nan 8.230 nan 0.000 0.418 35 L N 1.689 122.831 121.223 -0.136 0.000 2.376 35 L HA 0.399 4.739 4.340 -0.000 0.000 0.275 35 L C -0.691 176.076 176.870 -0.170 0.000 0.987 35 L CA -0.651 54.050 54.840 -0.230 0.000 0.828 35 L CB 2.032 43.866 42.059 -0.375 0.000 1.249 35 L HN 0.520 nan 8.230 nan 0.000 0.409 36 D N 4.962 125.260 120.400 -0.170 0.000 2.401 36 D HA 0.092 4.732 4.640 -0.000 0.000 0.254 36 D C -1.701 174.498 176.300 -0.169 0.000 1.192 36 D CA -1.368 52.561 54.000 -0.119 0.000 0.885 36 D CB 1.909 42.667 40.800 -0.070 0.000 1.147 36 D HN 0.244 nan 8.370 nan 0.000 0.478 37 P HA -0.014 nan 4.420 nan 0.000 0.223 37 P C 1.109 178.425 177.300 0.028 0.000 1.151 37 P CA 0.637 63.767 63.100 0.051 0.000 0.787 37 P CB 0.275 32.019 31.700 0.074 0.000 0.788 38 R N 0.257 120.743 120.500 -0.022 0.000 2.200 38 R HA -0.084 4.255 4.340 -0.000 0.000 0.234 38 R C 2.279 178.530 176.300 -0.082 0.000 1.127 38 R CA 1.238 57.347 56.100 0.016 0.000 0.989 38 R CB -1.094 29.267 30.300 0.101 0.000 0.869 38 R HN 0.354 nan 8.270 nan 0.000 0.459 39 I N -2.496 117.891 120.570 -0.305 0.000 2.567 39 I HA -0.243 3.927 4.170 -0.000 0.000 0.257 39 I C 1.095 176.859 176.117 -0.588 0.000 1.184 39 I CA 1.501 62.487 61.300 -0.523 0.000 1.451 39 I CB -0.336 37.134 38.000 -0.884 0.000 1.089 39 I HN 0.039 nan 8.210 nan 0.000 0.441 40 Y N 1.116 121.247 120.300 -0.281 0.000 2.476 40 Y HA 0.372 4.921 4.550 -0.000 0.000 0.283 40 Y C 2.639 178.489 175.900 -0.082 0.000 1.109 40 Y CA 0.505 58.445 58.100 -0.266 0.000 1.246 40 Y CB -0.025 38.276 38.460 -0.265 0.000 1.068 40 Y HN 0.190 nan 8.280 nan 0.000 0.552 41 A N -1.021 121.868 122.820 0.115 0.000 2.035 41 A HA -0.003 4.317 4.320 -0.000 0.000 0.208 41 A C 0.604 178.253 177.584 0.109 0.000 1.206 41 A CA -0.099 52.007 52.037 0.114 0.000 0.773 41 A CB -0.036 19.036 19.000 0.120 0.000 0.878 41 A HN 0.187 nan 8.150 nan 0.000 0.469 42 D N 0.316 120.785 120.400 0.116 0.000 2.382 42 D HA 0.073 4.712 4.640 -0.000 0.000 0.259 42 D C 0.752 177.168 176.300 0.194 0.000 1.224 42 D CA 0.120 54.226 54.000 0.177 0.000 0.894 42 D CB 1.178 42.112 40.800 0.224 0.000 1.127 42 D HN 0.273 nan 8.370 nan 0.000 0.487 43 Q N 2.210 122.131 119.800 0.201 0.000 2.224 43 Q HA -0.107 4.233 4.340 -0.000 0.000 0.203 43 Q C 1.610 177.771 176.000 0.270 0.000 0.970 43 Q CA 1.340 57.272 55.803 0.215 0.000 0.865 43 Q CB 0.133 28.966 28.738 0.157 0.000 0.922 43 Q HN 0.356 nan 8.270 nan 0.000 0.445 44 S N -0.376 115.502 115.700 0.296 0.000 2.395 44 S HA 0.013 4.483 4.470 -0.000 0.000 0.225 44 S C 1.706 176.426 174.600 0.200 0.000 1.027 44 S CA 0.615 59.013 58.200 0.329 0.000 0.965 44 S CB -0.163 63.343 63.200 0.510 0.000 0.812 44 S HN 0.357 nan 8.310 nan 0.000 0.482 45 L N 0.110 121.355 121.223 0.037 0.000 2.042 45 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 45 L C 2.363 179.272 176.870 0.065 0.000 1.076 45 L CA 1.667 56.382 54.840 -0.209 0.000 0.749 45 L CB -0.527 41.350 42.059 -0.304 0.000 0.893 45 L HN 0.366 nan 8.230 nan 0.000 0.432 46 Y N 1.040 121.393 120.300 0.089 0.000 2.145 46 Y HA -0.286 4.264 4.550 -0.000 0.000 0.286 46 Y C 2.446 178.445 175.900 0.164 0.000 1.145 46 Y CA 1.856 60.060 58.100 0.173 0.000 1.148 46 Y CB -0.162 38.391 38.460 0.155 0.000 0.981 46 Y HN 0.187 nan 8.280 nan 0.000 0.507 47 E N -0.342 119.902 120.200 0.074 0.000 2.153 47 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 47 E C 2.018 178.578 176.600 -0.067 0.000 0.988 47 E CA 0.936 57.324 56.400 -0.020 0.000 0.811 47 E CB -0.153 29.609 29.700 0.104 0.000 0.746 47 E HN 0.368 nan 8.360 nan 0.000 0.466 48 L N 1.070 122.273 121.223 -0.034 0.000 2.217 48 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 48 L C 1.986 178.817 176.870 -0.066 0.000 1.107 48 L CA 1.549 56.354 54.840 -0.058 0.000 0.783 48 L CB -0.730 41.277 42.059 -0.087 0.000 0.919 48 L HN 0.177 nan 8.230 nan 0.000 0.442 49 E N -0.323 119.866 120.200 -0.018 0.000 2.110 49 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 49 E C 2.337 179.049 176.600 0.186 0.000 0.988 49 E CA 0.778 57.251 56.400 0.122 0.000 0.804 49 E CB -0.028 29.922 29.700 0.416 0.000 0.745 49 E HN 0.418 nan 8.360 nan 0.000 0.458 50 L N 0.884 122.121 121.223 0.025 0.000 2.083 50 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 50 L C 2.675 179.588 176.870 0.071 0.000 1.083 50 L CA 1.193 56.062 54.840 0.049 0.000 0.752 50 L CB -0.286 41.680 42.059 -0.155 0.000 0.899 50 L HN 0.203 nan 8.230 nan 0.000 0.433 51 E N -0.008 120.193 120.200 0.001 0.000 2.014 51 E HA -0.153 4.196 4.350 -0.000 0.000 0.190 51 E C 2.363 178.948 176.600 -0.024 0.000 0.980 51 E CA 0.451 56.840 56.400 -0.017 0.000 0.807 51 E CB 0.134 29.806 29.700 -0.045 0.000 0.770 51 E HN 0.245 nan 8.360 nan 0.000 0.451 52 R N 0.242 120.699 120.500 -0.072 0.000 2.115 52 R HA -0.053 4.286 4.340 -0.000 0.000 0.230 52 R C 2.201 178.421 176.300 -0.134 0.000 1.111 52 R CA 0.880 56.896 56.100 -0.141 0.000 0.976 52 R CB -0.130 30.044 30.300 -0.211 0.000 0.870 52 R HN 0.215 nan 8.270 nan 0.000 0.445 53 V N -1.053 118.799 119.914 -0.103 0.000 2.735 53 V HA -0.000 4.120 4.120 -0.000 0.000 0.234 53 V C 1.777 177.738 176.094 -0.222 0.000 1.121 53 V CA 0.751 62.940 62.300 -0.184 0.000 1.160 53 V CB -0.430 31.222 31.823 -0.285 0.000 0.908 53 V HN -0.000 nan 8.190 nan 0.000 0.495 54 F N 1.764 121.694 119.950 -0.035 0.000 2.206 54 F HA 0.099 4.625 4.527 -0.000 0.000 0.298 54 F C 2.355 178.207 175.800 0.088 0.000 1.090 54 F CA 1.408 59.386 58.000 -0.036 0.000 1.323 54 F CB -0.873 38.069 39.000 -0.096 0.000 1.028 54 F HN 0.253 nan 8.300 nan 0.000 0.492 55 G N 0.231 109.198 108.800 0.278 0.000 2.776 55 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.209 55 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.209 55 G C 1.298 176.394 174.900 0.326 0.000 1.145 55 G CA 0.467 45.770 45.100 0.339 0.000 0.791 55 G HN 0.489 nan 8.290 nan 0.000 0.530 56 R N -1.585 119.041 120.500 0.209 0.000 2.496 56 R HA 0.309 4.649 4.340 -0.000 0.000 0.369 56 R C -0.079 176.328 176.300 0.179 0.000 0.896 56 R CA -0.249 55.983 56.100 0.220 0.000 1.147 56 R CB 0.108 30.608 30.300 0.334 0.000 1.697 56 R HN 0.068 nan 8.270 nan 0.000 0.518 57 S N 0.615 116.363 115.700 0.079 0.000 2.693 57 S HA 0.365 4.835 4.470 -0.000 0.000 0.276 57 S C -0.999 173.427 174.600 -0.290 0.000 1.192 57 S CA -0.613 57.626 58.200 0.065 0.000 0.994 57 S CB 0.595 63.905 63.200 0.182 0.000 1.012 57 S HN 0.227 nan 8.310 nan 0.000 0.550 58 W N 1.770 122.867 121.300 -0.338 0.000 2.335 58 W HA 0.522 5.182 4.660 -0.001 0.000 0.306 58 W C -0.689 175.907 176.519 0.127 0.000 1.216 58 W CA -0.356 56.853 57.345 -0.227 0.000 1.237 58 W CB 0.097 29.221 29.460 -0.561 0.000 1.243 58 W HN 0.238 nan 8.180 nan 0.000 0.493 59 L N 5.135 126.546 121.223 0.315 0.000 2.341 59 L HA 0.434 4.773 4.340 -0.000 0.000 0.278 59 L C -0.187 176.720 176.870 0.062 0.000 1.005 59 L CA -1.403 53.546 54.840 0.182 0.000 0.818 59 L CB 1.131 43.222 42.059 0.054 0.000 1.259 59 L HN 0.229 nan 8.230 nan 0.000 0.418 60 L N 3.246 124.380 121.223 -0.148 0.000 2.439 60 L HA 0.207 4.547 4.340 -0.000 0.000 0.269 60 L C 0.222 176.968 176.870 -0.206 0.000 1.179 60 L CA 0.726 55.282 54.840 -0.475 0.000 0.828 60 L CB 0.639 42.432 42.059 -0.442 0.000 1.106 60 L HN 0.617 nan 8.230 nan 0.000 0.467 61 L N 3.609 124.721 121.223 -0.186 0.000 2.902 61 L HA 0.561 4.901 4.340 -0.000 0.000 0.254 61 L C 0.851 177.676 176.870 -0.076 0.000 1.115 61 L CA 0.317 55.101 54.840 -0.093 0.000 0.947 61 L CB 0.288 42.289 42.059 -0.096 0.000 1.369 61 L HN 0.899 nan 8.230 nan 0.000 0.538 62 G N -1.164 107.603 108.800 -0.055 0.000 2.366 62 G HA2 0.021 3.981 3.960 -0.000 0.000 0.190 62 G HA3 0.021 3.981 3.960 -0.000 0.000 0.190 62 G C -1.811 173.172 174.900 0.138 0.000 1.299 62 G CA -0.626 44.468 45.100 -0.011 0.000 1.056 62 G HN 0.006 nan 8.290 nan 0.000 0.468 63 H N 0.644 119.779 119.070 0.110 0.000 2.747 63 H HA 0.468 5.024 4.556 -0.000 0.000 0.371 63 H C 1.041 176.330 175.328 -0.066 0.000 1.161 63 H CA -0.051 55.956 56.048 -0.069 0.000 1.167 63 H CB 2.255 31.856 29.762 -0.268 0.000 1.732 63 H HN 0.639 nan 8.280 nan 0.000 0.544 64 E N 1.071 121.051 120.200 -0.366 0.000 2.171 64 E HA -0.169 4.180 4.350 -0.000 0.000 0.197 64 E C 1.654 178.266 176.600 0.019 0.000 0.997 64 E CA 1.643 57.954 56.400 -0.149 0.000 0.810 64 E CB 0.208 29.773 29.700 -0.225 0.000 0.738 64 E HN 0.581 nan 8.360 nan 0.000 0.467 65 S N -0.260 115.561 115.700 0.202 0.000 2.555 65 S HA -0.112 4.357 4.470 -0.000 0.000 0.230 65 S C 1.389 175.966 174.600 -0.038 0.000 0.978 65 S CA 0.640 58.886 58.200 0.077 0.000 0.934 65 S CB -0.396 62.827 63.200 0.038 0.000 0.766 65 S HN 0.385 nan 8.310 nan 0.000 0.533 66 H N 0.978 120.066 119.070 0.030 0.000 2.462 66 H HA 0.144 4.700 4.556 -0.001 0.000 0.292 66 H C 0.852 176.157 175.328 -0.038 0.000 1.049 66 H CA 1.093 57.113 56.048 -0.046 0.000 1.334 66 H CB 0.268 29.973 29.762 -0.095 0.000 1.404 66 H HN 0.496 nan 8.280 nan 0.000 0.544 67 V N -1.633 118.341 119.914 0.099 0.000 2.468 67 V HA 0.229 4.349 4.120 -0.000 0.000 0.256 67 V C -2.301 173.821 176.094 0.047 0.000 0.998 67 V CA -1.310 61.029 62.300 0.066 0.000 1.114 67 V CB 1.367 33.239 31.823 0.082 0.000 1.378 67 V HN 0.056 nan 8.190 nan 0.000 0.573 68 P HA 0.087 nan 4.420 nan 0.000 0.220 68 P C 0.346 177.661 177.300 0.025 0.000 1.152 68 P CA 1.213 64.327 63.100 0.024 0.000 0.812 68 P CB 0.735 32.444 31.700 0.015 0.000 0.792 69 E N -0.350 119.868 120.200 0.029 0.000 2.243 69 E HA 0.283 4.632 4.350 -0.000 0.000 0.260 69 E C -0.093 176.536 176.600 0.048 0.000 0.985 69 E CA -0.679 55.740 56.400 0.031 0.000 0.858 69 E CB 0.142 29.856 29.700 0.023 0.000 1.210 69 E HN -0.173 nan 8.360 nan 0.000 0.411 70 T N 0.662 115.243 114.554 0.045 0.000 2.853 70 T HA 0.361 4.711 4.350 -0.000 0.000 0.298 70 T C 1.107 175.850 174.700 0.071 0.000 0.978 70 T CA 0.880 63.015 62.100 0.057 0.000 1.152 70 T CB 0.243 69.137 68.868 0.042 0.000 0.914 70 T HN 0.678 nan 8.240 nan 0.000 0.539 71 G N 3.501 112.366 108.800 0.108 0.000 2.225 71 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 71 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 71 G C -0.084 174.953 174.900 0.229 0.000 0.988 71 G CA -0.265 44.917 45.100 0.137 0.000 0.625 71 G HN 0.693 nan 8.290 nan 0.000 0.527 72 D N 1.063 121.557 120.400 0.156 0.000 2.487 72 D HA 0.487 5.127 4.640 -0.000 0.000 0.243 72 D C 0.537 176.965 176.300 0.213 0.000 1.154 72 D CA 0.718 54.783 54.000 0.107 0.000 0.876 72 D CB 0.057 40.883 40.800 0.042 0.000 1.161 72 D HN 0.555 nan 8.370 nan 0.000 0.478 73 F N 0.852 120.880 119.950 0.131 0.000 2.603 73 F HA 0.724 5.251 4.527 -0.000 0.000 0.317 73 F C -1.601 174.231 175.800 0.054 0.000 1.066 73 F CA -1.538 56.543 58.000 0.134 0.000 0.941 73 F CB 1.151 40.331 39.000 0.299 0.000 1.291 73 F HN 0.113 nan 8.300 nan 0.000 0.472 74 L N 2.582 123.927 121.223 0.203 0.000 2.439 74 L HA 0.825 5.165 4.340 -0.000 0.000 0.270 74 L C -1.027 175.902 176.870 0.099 0.000 0.972 74 L CA -0.665 54.213 54.840 0.064 0.000 0.836 74 L CB 1.762 43.789 42.059 -0.053 0.000 1.255 74 L HN 1.031 nan 8.230 nan 0.000 0.404 75 A N 3.639 126.540 122.820 0.136 0.000 2.343 75 A HA 0.638 4.958 4.320 -0.000 0.000 0.305 75 A C 0.066 177.739 177.584 0.149 0.000 1.308 75 A CA 0.238 52.318 52.037 0.071 0.000 0.949 75 A CB 0.218 19.284 19.000 0.109 0.000 1.148 75 A HN 0.774 nan 8.150 nan 0.000 0.545 76 T N 1.229 115.780 114.554 -0.006 0.000 2.604 76 T HA 0.734 5.083 4.350 -0.000 0.000 0.267 76 T C -1.437 173.021 174.700 -0.404 0.000 0.923 76 T CA -0.333 61.784 62.100 0.028 0.000 1.077 76 T CB 0.619 69.521 68.868 0.057 0.000 1.392 76 T HN 0.436 nan 8.240 nan 0.000 0.531 77 Y N 0.049 120.009 120.300 -0.566 0.000 2.545 77 Y HA 0.654 5.204 4.550 -0.000 0.000 0.348 77 Y C -0.107 175.554 175.900 -0.398 0.000 1.002 77 Y CA -0.913 56.824 58.100 -0.604 0.000 1.039 77 Y CB 2.217 40.036 38.460 -1.067 0.000 1.271 77 Y HN 0.422 nan 8.280 nan 0.000 0.467 78 M N 2.970 122.518 119.600 -0.086 0.000 2.065 78 M HA 0.434 4.914 4.480 -0.000 0.000 0.308 78 M C 0.482 176.817 176.300 0.057 0.000 0.939 78 M CA -0.021 55.277 55.300 -0.004 0.000 0.890 78 M CB 0.827 33.407 32.600 -0.033 0.000 1.383 78 M HN 1.002 nan 8.290 nan 0.000 0.381 79 G N 1.856 110.601 108.800 -0.091 0.000 2.552 79 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.267 79 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.267 79 G C 0.204 174.974 174.900 -0.218 0.000 1.174 79 G CA -0.083 44.822 45.100 -0.325 0.000 0.955 79 G HN 0.659 nan 8.290 nan 0.000 0.546 80 E N 1.681 121.822 120.200 -0.099 0.000 2.499 80 E HA 0.178 4.528 4.350 -0.000 0.000 0.199 80 E C -0.684 176.008 176.600 0.154 0.000 1.016 80 E CA -0.145 56.264 56.400 0.015 0.000 0.933 80 E CB 0.489 30.193 29.700 0.006 0.000 1.050 80 E HN 0.425 nan 8.360 nan 0.000 0.462 81 D N 3.422 123.905 120.400 0.140 0.000 2.396 81 D HA 0.149 4.788 4.640 -0.000 0.000 0.225 81 D C -2.342 173.894 176.300 -0.106 0.000 1.121 81 D CA -1.630 52.419 54.000 0.082 0.000 0.853 81 D CB 1.581 42.493 40.800 0.186 0.000 1.043 81 D HN -0.014 nan 8.370 nan 0.000 0.500 82 P HA -0.032 nan 4.420 nan 0.000 0.267 82 P C -0.097 176.944 177.300 -0.432 0.000 1.209 82 P CA -0.162 62.437 63.100 -0.835 0.000 0.763 82 P CB 1.008 32.355 31.700 -0.589 0.000 0.816 83 V N 1.886 121.521 119.914 -0.465 0.000 3.046 83 V HA 0.692 4.812 4.120 -0.000 0.000 0.316 83 V C -0.509 175.320 176.094 -0.441 0.000 1.104 83 V CA -1.104 60.988 62.300 -0.348 0.000 1.006 83 V CB 2.257 33.922 31.823 -0.263 0.000 1.058 83 V HN 0.206 nan 8.190 nan 0.000 0.440 84 V N 3.055 122.593 119.914 -0.626 0.000 2.444 84 V HA 0.502 4.621 4.120 -0.000 0.000 0.294 84 V C -0.140 175.646 176.094 -0.513 0.000 1.022 84 V CA -0.326 61.570 62.300 -0.674 0.000 0.850 84 V CB 1.479 32.578 31.823 -1.206 0.000 0.992 84 V HN 1.010 nan 8.190 nan 0.000 0.426 85 M N 6.012 125.478 119.600 -0.224 0.000 2.129 85 M HA 0.716 5.196 4.480 -0.000 0.000 0.348 85 M C -1.353 174.972 176.300 0.041 0.000 1.116 85 M CA -0.358 54.886 55.300 -0.092 0.000 1.022 85 M CB 1.327 33.895 32.600 -0.053 0.000 1.599 85 M HN 0.577 nan 8.290 nan 0.000 0.449 86 V N 5.691 125.662 119.914 0.095 0.000 2.686 86 V HA 0.595 4.715 4.120 -0.000 0.000 0.306 86 V C -1.160 175.044 176.094 0.183 0.000 1.065 86 V CA -0.794 61.641 62.300 0.225 0.000 0.894 86 V CB 2.090 34.145 31.823 0.387 0.000 1.004 86 V HN 0.968 nan 8.190 nan 0.000 0.424 87 R N 5.130 125.729 120.500 0.165 0.000 2.347 87 R HA 0.441 4.780 4.340 -0.000 0.000 0.304 87 R C 0.062 176.438 176.300 0.126 0.000 1.072 87 R CA 0.088 56.260 56.100 0.119 0.000 0.980 87 R CB 0.674 31.028 30.300 0.090 0.000 0.986 87 R HN 0.791 nan 8.270 nan 0.000 0.448 88 Q N 2.841 122.702 119.800 0.102 0.000 2.185 88 Q HA 0.113 4.453 4.340 -0.000 0.000 0.225 88 Q C 0.462 176.501 176.000 0.065 0.000 0.983 88 Q CA -0.355 55.504 55.803 0.093 0.000 0.950 88 Q CB 0.685 29.474 28.738 0.084 0.000 1.176 88 Q HN 0.619 nan 8.270 nan 0.000 0.510 89 K N 0.713 121.146 120.400 0.055 0.000 2.103 89 K HA -0.134 4.185 4.320 -0.000 0.000 0.204 89 K C 0.732 177.350 176.600 0.030 0.000 1.052 89 K CA 1.460 57.770 56.287 0.038 0.000 0.945 89 K CB 0.123 32.642 32.500 0.031 0.000 0.722 89 K HN 0.581 nan 8.250 nan 0.000 0.443 90 D N 0.477 120.894 120.400 0.030 0.000 2.352 90 D HA -0.098 4.542 4.640 -0.000 0.000 0.232 90 D C -0.137 176.175 176.300 0.021 0.000 1.055 90 D CA 0.424 54.437 54.000 0.022 0.000 0.891 90 D CB -0.037 40.775 40.800 0.020 0.000 0.897 90 D HN 0.230 nan 8.370 nan 0.000 0.529 91 K N -1.254 119.162 120.400 0.027 0.000 3.553 91 K HA -0.186 4.134 4.320 -0.000 0.000 0.303 91 K C 0.351 176.967 176.600 0.026 0.000 1.327 91 K CA 0.988 57.290 56.287 0.024 0.000 0.983 91 K CB -2.286 30.222 32.500 0.013 0.000 1.275 91 K HN 0.440 nan 8.250 nan 0.000 0.453 92 S N 0.815 116.534 115.700 0.032 0.000 2.600 92 S HA 0.544 5.013 4.470 -0.000 0.000 0.265 92 S C 0.327 174.958 174.600 0.051 0.000 1.325 92 S CA -0.730 57.491 58.200 0.035 0.000 1.002 92 S CB 1.016 64.238 63.200 0.037 0.000 0.921 92 S HN 0.253 nan 8.310 nan 0.000 0.554 93 I N 1.646 122.247 120.570 0.051 0.000 2.362 93 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 93 I C 0.053 176.216 176.117 0.078 0.000 0.994 93 I CA -0.617 60.721 61.300 0.064 0.000 1.158 93 I CB 1.485 39.511 38.000 0.044 0.000 1.315 93 I HN 0.521 nan 8.210 nan 0.000 0.451 94 K N 5.670 126.136 120.400 0.109 0.000 2.182 94 K HA 0.654 4.974 4.320 -0.000 0.000 0.262 94 K C -1.124 175.551 176.600 0.124 0.000 0.957 94 K CA -0.725 55.646 56.287 0.140 0.000 0.842 94 K CB 2.901 35.519 32.500 0.198 0.000 1.099 94 K HN 0.254 nan 8.250 nan 0.000 0.438 95 V N 5.107 125.076 119.914 0.092 0.000 2.443 95 V HA 0.482 4.602 4.120 -0.000 0.000 0.293 95 V C -0.868 175.260 176.094 0.056 0.000 1.021 95 V CA -0.815 61.464 62.300 -0.034 0.000 0.848 95 V CB 0.732 32.484 31.823 -0.119 0.000 0.998 95 V HN 0.704 nan 8.190 nan 0.000 0.424 96 F N 3.692 123.600 119.950 -0.071 0.000 2.650 96 F HA 0.837 5.364 4.527 -0.000 0.000 0.320 96 F C -0.999 174.803 175.800 0.003 0.000 1.091 96 F CA -1.689 56.305 58.000 -0.010 0.000 0.962 96 F CB 1.333 40.313 39.000 -0.033 0.000 1.363 96 F HN 0.308 nan 8.300 nan 0.000 0.482 97 L N 2.740 124.154 121.223 0.317 0.000 2.410 97 L HA 0.258 4.597 4.340 -0.000 0.000 0.273 97 L C 0.586 177.471 176.870 0.026 0.000 1.144 97 L CA 0.204 55.148 54.840 0.173 0.000 0.863 97 L CB -0.054 42.109 42.059 0.174 0.000 1.140 97 L HN 0.757 nan 8.230 nan 0.000 0.463 98 N N 4.651 123.262 118.700 -0.148 0.000 3.105 98 N HA 0.004 4.743 4.740 -0.000 0.000 0.309 98 N C -0.868 174.592 175.510 -0.082 0.000 1.291 98 N CA 0.352 53.287 53.050 -0.192 0.000 1.153 98 N CB -0.339 37.981 38.487 -0.279 0.000 1.447 98 N HN 0.664 nan 8.380 nan 0.000 0.555 99 Q N 0.739 120.531 119.800 -0.014 0.000 2.263 99 Q HA 0.178 4.518 4.340 -0.000 0.000 0.262 99 Q C -1.272 174.763 176.000 0.058 0.000 0.984 99 Q CA -0.646 55.169 55.803 0.020 0.000 0.813 99 Q CB 1.386 30.133 28.738 0.016 0.000 1.299 99 Q HN 0.360 nan 8.270 nan 0.000 0.428 100 C N 3.698 123.054 119.300 0.093 0.000 2.644 100 C HA 0.348 4.807 4.460 -0.000 0.000 0.417 100 C C 1.044 176.143 174.990 0.181 0.000 1.304 100 C CA -0.095 59.038 59.018 0.193 0.000 2.035 100 C CB -0.036 27.855 27.740 0.251 0.000 2.673 100 C HN 0.928 nan 8.230 nan 0.000 0.602 101 R N 2.519 123.200 120.500 0.302 0.000 2.752 101 R HA 0.087 4.427 4.340 -0.000 0.000 0.279 101 R C 1.184 177.600 176.300 0.194 0.000 1.212 101 R CA -0.042 56.261 56.100 0.338 0.000 1.169 101 R CB -0.312 30.335 30.300 0.578 0.000 1.286 101 R HN 0.849 nan 8.270 nan 0.000 0.564 102 H N -0.364 118.525 119.070 -0.301 0.000 2.334 102 H HA 0.188 4.744 4.556 -0.001 0.000 0.307 102 H C 0.510 175.673 175.328 -0.276 0.000 1.092 102 H CA 0.220 55.918 56.048 -0.585 0.000 1.567 102 H CB 0.875 29.852 29.762 -1.307 0.000 1.505 102 H HN -0.063 nan 8.280 nan 0.000 0.637 103 R N -0.134 120.191 120.500 -0.292 0.000 2.698 103 R HA 0.199 4.539 4.340 -0.000 0.000 0.422 103 R C -0.019 176.291 176.300 0.017 0.000 1.073 103 R CA 0.499 56.486 56.100 -0.188 0.000 1.054 103 R CB 0.391 30.520 30.300 -0.285 0.000 1.373 103 R HN 0.686 nan 8.270 nan 0.000 0.593 104 G N 1.094 109.914 108.800 0.034 0.000 2.176 104 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.252 104 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.252 104 G C 0.002 174.954 174.900 0.088 0.000 1.024 104 G CA 0.632 45.770 45.100 0.063 0.000 0.755 104 G HN 0.322 nan 8.290 nan 0.000 0.507 105 M N 0.420 120.101 119.600 0.135 0.000 2.233 105 M HA 0.504 4.984 4.480 -0.000 0.000 0.350 105 M C 0.873 177.221 176.300 0.080 0.000 1.176 105 M CA -1.160 54.216 55.300 0.126 0.000 1.150 105 M CB 0.497 33.223 32.600 0.210 0.000 1.530 105 M HN 0.266 nan 8.290 nan 0.000 0.459 106 R N 3.975 124.499 120.500 0.041 0.000 2.458 106 R HA 0.095 4.435 4.340 -0.000 0.000 0.303 106 R C 0.558 176.873 176.300 0.026 0.000 1.013 106 R CA 0.168 56.274 56.100 0.009 0.000 1.026 106 R CB -0.014 30.284 30.300 -0.002 0.000 0.948 106 R HN 0.917 nan 8.270 nan 0.000 0.417 107 I N 2.707 123.273 120.570 -0.006 0.000 2.235 107 I HA -0.151 4.018 4.170 -0.000 0.000 0.241 107 I C 1.050 177.164 176.117 -0.004 0.000 1.085 107 I CA 0.589 61.902 61.300 0.021 0.000 1.378 107 I CB 0.018 37.969 38.000 -0.082 0.000 1.076 107 I HN 0.516 nan 8.210 nan 0.000 0.415 108 C N 1.800 121.011 119.300 -0.149 0.000 2.285 108 C HA 0.339 4.798 4.460 -0.000 0.000 0.335 108 C C 1.641 176.594 174.990 -0.062 0.000 1.267 108 C CA -0.469 58.437 59.018 -0.187 0.000 1.762 108 C CB 0.068 27.486 27.740 -0.536 0.000 2.365 108 C HN 0.369 nan 8.230 nan 0.000 0.527 109 R N 2.138 122.657 120.500 0.032 0.000 2.250 109 R HA 0.126 4.466 4.340 -0.000 0.000 0.194 109 R C 1.050 177.419 176.300 0.117 0.000 0.927 109 R CA 0.287 56.427 56.100 0.066 0.000 1.052 109 R CB 0.290 30.629 30.300 0.065 0.000 1.055 109 R HN 0.807 nan 8.270 nan 0.000 0.537 110 S N 0.159 115.976 115.700 0.195 0.000 2.632 110 S HA 0.125 4.595 4.470 -0.000 0.000 0.271 110 S C 0.323 175.085 174.600 0.270 0.000 1.260 110 S CA -0.826 57.510 58.200 0.227 0.000 1.010 110 S CB 1.461 64.823 63.200 0.270 0.000 0.965 110 S HN -0.059 nan 8.310 nan 0.000 0.534 111 D N 1.211 121.704 120.400 0.155 0.000 2.144 111 D HA 0.220 4.860 4.640 -0.000 0.000 0.199 111 D C 0.771 177.115 176.300 0.073 0.000 0.984 111 D CA 1.862 55.922 54.000 0.100 0.000 0.834 111 D CB -0.228 40.576 40.800 0.007 0.000 0.955 111 D HN 0.850 nan 8.370 nan 0.000 0.465 112 A N -1.971 120.821 122.820 -0.047 0.000 2.544 112 A HA 0.645 4.964 4.320 -0.000 0.000 0.291 112 A C -0.152 176.987 177.584 -0.742 0.000 1.055 112 A CA -0.062 51.684 52.037 -0.485 0.000 0.651 112 A CB 1.023 19.854 19.000 -0.282 0.000 1.296 112 A HN 0.396 nan 8.150 nan 0.000 0.431 113 G N -0.031 108.130 108.800 -1.065 0.000 2.340 113 G HA2 0.352 4.312 3.960 -0.000 0.000 0.282 113 G HA3 0.352 4.312 3.960 -0.000 0.000 0.282 113 G C -1.653 172.943 174.900 -0.507 0.000 1.312 113 G CA -0.159 44.576 45.100 -0.607 0.000 0.942 113 G HN 1.214 nan 8.290 nan 0.000 0.495 114 N N 0.637 119.310 118.700 -0.045 0.000 2.417 114 N HA 0.633 5.372 4.740 -0.000 0.000 0.274 114 N C -0.307 175.342 175.510 0.230 0.000 0.987 114 N CA 0.300 53.414 53.050 0.108 0.000 0.912 114 N CB 1.681 40.192 38.487 0.041 0.000 1.177 114 N HN 1.101 nan 8.380 nan 0.000 0.490 115 A N 3.625 126.581 122.820 0.227 0.000 2.304 115 A HA 0.363 4.683 4.320 -0.000 0.000 0.323 115 A C 0.950 178.437 177.584 -0.162 0.000 1.195 115 A CA -0.570 51.409 52.037 -0.096 0.000 0.826 115 A CB 0.967 19.524 19.000 -0.739 0.000 1.184 115 A HN 0.680 nan 8.150 nan 0.000 0.496 116 K N 0.767 121.080 120.400 -0.144 0.000 2.167 116 K HA 0.246 4.565 4.320 -0.000 0.000 0.203 116 K C 0.687 177.194 176.600 -0.155 0.000 1.052 116 K CA 1.439 57.663 56.287 -0.104 0.000 0.956 116 K CB 0.078 32.545 32.500 -0.056 0.000 0.735 116 K HN 0.936 nan 8.250 nan 0.000 0.451 117 A N -0.019 122.635 122.820 -0.277 0.000 2.515 117 A HA 0.617 4.937 4.320 -0.000 0.000 0.292 117 A C -1.773 175.557 177.584 -0.422 0.000 1.065 117 A CA -0.795 51.086 52.037 -0.260 0.000 0.641 117 A CB 0.418 19.381 19.000 -0.061 0.000 1.306 117 A HN 0.044 nan 8.150 nan 0.000 0.441 118 F N 1.027 121.046 119.950 0.114 0.000 2.445 118 F HA 0.545 5.072 4.527 -0.001 0.000 0.348 118 F C 0.308 176.261 175.800 0.254 0.000 1.125 118 F CA -0.214 57.861 58.000 0.126 0.000 0.983 118 F CB 2.649 41.717 39.000 0.114 0.000 1.198 118 F HN 0.406 nan 8.300 nan 0.000 0.436 119 T N 2.574 117.343 114.554 0.358 0.000 2.779 119 T HA 0.188 4.538 4.350 -0.000 0.000 0.280 119 T C -0.451 174.443 174.700 0.323 0.000 0.987 119 T CA -0.523 61.770 62.100 0.322 0.000 0.966 119 T CB 1.220 70.199 68.868 0.186 0.000 0.933 119 T HN 0.735 nan 8.240 nan 0.000 0.442 120 C N 3.431 122.971 119.300 0.400 0.000 2.676 120 C HA 0.296 4.756 4.460 -0.000 0.000 0.416 120 C C 2.160 177.288 174.990 0.230 0.000 1.299 120 C CA 0.309 59.522 59.018 0.325 0.000 2.048 120 C CB -0.296 27.689 27.740 0.408 0.000 2.713 120 C HN 1.058 nan 8.230 nan 0.000 0.624 121 S N 3.073 118.875 115.700 0.171 0.000 2.503 121 S HA -0.033 4.437 4.470 -0.000 0.000 0.217 121 S C 1.432 176.102 174.600 0.117 0.000 0.999 121 S CA 0.430 58.701 58.200 0.118 0.000 0.914 121 S CB -0.456 62.781 63.200 0.061 0.000 0.782 121 S HN 0.942 nan 8.310 nan 0.000 0.520 122 Y N 1.552 121.825 120.300 -0.045 0.000 2.144 122 Y HA 0.000 4.550 4.550 -0.000 0.000 0.279 122 Y C 1.894 177.639 175.900 -0.259 0.000 1.099 122 Y CA 1.396 59.354 58.100 -0.237 0.000 1.087 122 Y CB 0.148 38.398 38.460 -0.350 0.000 1.007 122 Y HN 0.384 nan 8.280 nan 0.000 0.482 123 H N -1.176 118.030 119.070 0.227 0.000 2.528 123 H HA 0.253 4.809 4.556 -0.000 0.000 0.282 123 H C 0.987 176.441 175.328 0.209 0.000 1.097 123 H CA 0.347 56.465 56.048 0.115 0.000 1.121 123 H CB 0.811 30.521 29.762 -0.086 0.000 1.590 123 H HN 0.629 nan 8.280 nan 0.000 0.553 124 G N 0.355 109.337 108.800 0.303 0.000 2.148 124 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 124 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 124 G C -0.322 174.753 174.900 0.291 0.000 0.981 124 G CA -0.221 45.036 45.100 0.262 0.000 0.670 124 G HN 0.271 nan 8.290 nan 0.000 0.528 125 W N 1.172 122.482 121.300 0.017 0.000 2.591 125 W HA 0.560 5.220 4.660 -0.000 0.000 0.330 125 W C 0.664 177.023 176.519 -0.268 0.000 1.435 125 W CA -0.087 57.170 57.345 -0.147 0.000 1.350 125 W CB -0.024 29.364 29.460 -0.120 0.000 1.434 125 W HN 0.651 nan 8.180 nan 0.000 0.553 126 A N 5.524 128.219 122.820 -0.209 0.000 2.305 126 A HA 0.760 5.080 4.320 -0.000 0.000 0.322 126 A C -1.609 175.769 177.584 -0.344 0.000 1.187 126 A CA -0.457 51.488 52.037 -0.153 0.000 0.825 126 A CB 0.479 19.442 19.000 -0.061 0.000 1.164 126 A HN 0.487 nan 8.150 nan 0.000 0.498 127 Y N 1.188 121.557 120.300 0.116 0.000 2.499 127 Y HA 0.405 4.955 4.550 -0.000 0.000 0.347 127 Y C 0.484 176.435 175.900 0.085 0.000 0.987 127 Y CA -1.089 57.064 58.100 0.089 0.000 1.044 127 Y CB 1.455 39.982 38.460 0.111 0.000 1.245 127 Y HN 0.822 nan 8.280 nan 0.000 0.461 128 D N 1.551 122.067 120.400 0.194 0.000 2.414 128 D HA 0.022 4.662 4.640 -0.000 0.000 0.251 128 D C 0.999 177.425 176.300 0.211 0.000 1.252 128 D CA -0.378 53.699 54.000 0.127 0.000 0.999 128 D CB 0.868 41.707 40.800 0.065 0.000 1.093 128 D HN 0.694 nan 8.370 nan 0.000 0.515 129 I N -3.787 116.875 120.570 0.154 0.000 3.334 129 I HA 0.152 4.321 4.170 -0.000 0.000 0.282 129 I C 1.484 177.804 176.117 0.338 0.000 1.313 129 I CA 0.509 61.982 61.300 0.288 0.000 1.396 129 I CB -0.235 37.847 38.000 0.136 0.000 1.054 129 I HN 0.302 nan 8.210 nan 0.000 0.495 130 A N 1.217 124.139 122.820 0.169 0.000 2.220 130 A HA 0.527 4.847 4.320 -0.000 0.000 0.211 130 A C 1.884 179.378 177.584 -0.150 0.000 1.176 130 A CA 0.480 52.568 52.037 0.086 0.000 0.834 130 A CB -0.333 18.696 19.000 0.048 0.000 0.868 130 A HN 0.813 nan 8.150 nan 0.000 0.488 131 G N -0.508 108.043 108.800 -0.415 0.000 2.131 131 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.223 131 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.223 131 G C 0.122 174.799 174.900 -0.371 0.000 0.990 131 G CA 0.398 44.848 45.100 -1.083 0.000 0.671 131 G HN 0.645 nan 8.290 nan 0.000 0.521 132 K N 0.389 120.739 120.400 -0.083 0.000 2.201 132 K HA 0.573 4.893 4.320 -0.000 0.000 0.278 132 K C 0.218 176.906 176.600 0.146 0.000 1.027 132 K CA -1.012 55.292 56.287 0.029 0.000 0.909 132 K CB 0.745 33.241 32.500 -0.006 0.000 1.062 132 K HN 0.184 nan 8.250 nan 0.000 0.465 133 L N 6.727 128.033 121.223 0.139 0.000 2.456 133 L HA 0.012 4.352 4.340 -0.000 0.000 0.277 133 L C 0.625 177.404 176.870 -0.152 0.000 1.124 133 L CA 0.373 55.166 54.840 -0.079 0.000 0.880 133 L CB 0.909 42.913 42.059 -0.091 0.000 1.192 133 L HN 0.600 nan 8.230 nan 0.000 0.463 134 V N 1.660 121.468 119.914 -0.177 0.000 3.263 134 V HA 0.340 4.460 4.120 -0.000 0.000 0.248 134 V C 0.687 176.679 176.094 -0.169 0.000 1.145 134 V CA 0.186 62.406 62.300 -0.134 0.000 1.107 134 V CB -0.342 31.437 31.823 -0.073 0.000 0.797 134 V HN 0.845 nan 8.190 nan 0.000 0.467 135 N N -0.272 118.285 118.700 -0.238 0.000 2.287 135 N HA 0.486 5.226 4.740 -0.000 0.000 0.289 135 N C -2.051 173.244 175.510 -0.359 0.000 1.066 135 N CA -0.147 52.763 53.050 -0.234 0.000 0.841 135 N CB 3.113 41.509 38.487 -0.152 0.000 1.599 135 N HN 0.068 nan 8.380 nan 0.000 0.476 136 V N 3.953 123.648 119.914 -0.364 0.000 2.443 136 V HA 0.406 4.525 4.120 -0.000 0.000 0.293 136 V C -2.232 173.760 176.094 -0.171 0.000 1.021 136 V CA -1.637 60.381 62.300 -0.470 0.000 0.848 136 V CB 1.728 33.050 31.823 -0.836 0.000 0.998 136 V HN 0.587 nan 8.190 nan 0.000 0.424 137 P HA 0.216 nan 4.420 nan 0.000 0.264 137 P C 0.071 177.447 177.300 0.127 0.000 1.193 137 P CA 0.313 63.392 63.100 -0.035 0.000 0.763 137 P CB -0.048 31.716 31.700 0.108 0.000 0.810 138 F N -0.315 119.638 119.950 0.006 0.000 3.034 138 F HA -0.260 4.267 4.527 -0.001 0.000 0.286 138 F C 1.703 177.511 175.800 0.013 0.000 0.804 138 F CA 1.021 59.019 58.000 -0.005 0.000 1.161 138 F CB -2.070 36.915 39.000 -0.025 0.000 1.317 138 F HN 0.396 nan 8.300 nan 0.000 0.453 139 E N 1.179 121.473 120.200 0.156 0.000 2.097 139 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 139 E C 2.426 179.159 176.600 0.221 0.000 1.000 139 E CA 2.086 58.638 56.400 0.254 0.000 0.804 139 E CB -0.012 29.746 29.700 0.096 0.000 0.740 139 E HN 0.628 nan 8.360 nan 0.000 0.454 140 K N 0.820 121.288 120.400 0.114 0.000 2.147 140 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 140 K C 1.262 177.898 176.600 0.059 0.000 1.049 140 K CA 1.845 58.180 56.287 0.081 0.000 0.936 140 K CB -0.547 31.980 32.500 0.045 0.000 0.722 140 K HN 0.247 nan 8.250 nan 0.000 0.446 141 E N -1.074 119.162 120.200 0.059 0.000 2.542 141 E HA 0.573 4.923 4.350 -0.000 0.000 0.224 141 E C 0.402 176.942 176.600 -0.100 0.000 1.110 141 E CA 0.333 56.738 56.400 0.008 0.000 1.350 141 E CB 0.954 30.687 29.700 0.054 0.000 1.302 141 E HN 0.462 nan 8.360 nan 0.000 0.435 142 A N -0.503 122.192 122.820 -0.208 0.000 2.249 142 A HA 0.321 4.641 4.320 -0.000 0.000 0.157 142 A C -0.229 176.818 177.584 -0.895 0.000 1.879 142 A CA -0.166 51.511 52.037 -0.599 0.000 1.424 142 A CB 0.338 18.858 19.000 -0.800 0.000 1.616 142 A HN 0.180 nan 8.150 nan 0.000 0.377 154 D N 4.731 124.623 120.400 -0.847 0.000 2.788 154 D HA 0.354 4.994 4.640 -0.000 0.000 0.247 154 D C 0.155 175.841 176.300 -1.023 0.000 1.236 154 D CA -0.464 53.068 54.000 -0.780 0.000 0.898 154 D CB 2.051 42.673 40.800 -0.296 0.000 1.401 154 D HN 0.606 nan 8.370 nan 0.000 0.549 155 K N 1.956 121.765 120.400 -0.985 0.000 2.160 155 K HA -0.155 4.164 4.320 -0.000 0.000 0.206 155 K C 1.676 178.129 176.600 -0.245 0.000 1.047 155 K CA 1.368 57.331 56.287 -0.540 0.000 0.930 155 K CB -0.027 32.288 32.500 -0.308 0.000 0.720 155 K HN 0.474 nan 8.250 nan 0.000 0.450 156 A N 1.313 123.996 122.820 -0.228 0.000 2.125 156 A HA -0.170 4.149 4.320 -0.000 0.000 0.219 156 A C 1.314 178.811 177.584 -0.145 0.000 1.156 156 A CA 1.353 53.303 52.037 -0.145 0.000 0.671 156 A CB -0.176 18.746 19.000 -0.130 0.000 0.794 156 A HN 0.352 nan 8.150 nan 0.000 0.459 157 E N -3.125 116.955 120.200 -0.199 0.000 2.526 157 E HA 0.072 4.422 4.350 -0.000 0.000 0.208 157 E C -0.178 176.104 176.600 -0.529 0.000 0.997 157 E CA -0.215 55.980 56.400 -0.342 0.000 0.961 157 E CB 0.197 29.659 29.700 -0.397 0.000 1.030 157 E HN 0.830 nan 8.360 nan 0.000 0.483 158 W N 0.847 122.128 121.300 -0.032 0.000 2.407 158 W HA 0.342 5.001 4.660 -0.001 0.000 0.370 158 W C 0.685 177.375 176.519 0.285 0.000 0.928 158 W CA -0.668 56.773 57.345 0.159 0.000 2.005 158 W CB 1.075 30.705 29.460 0.283 0.000 1.171 158 W HN -0.066 nan 8.180 nan 0.000 0.572 159 G N 1.670 110.655 108.800 0.309 0.000 2.477 159 G HA2 0.515 4.475 3.960 -0.000 0.000 0.304 159 G HA3 0.515 4.475 3.960 -0.000 0.000 0.304 159 G C -2.238 172.769 174.900 0.179 0.000 1.175 159 G CA -1.151 44.153 45.100 0.341 0.000 0.907 159 G HN -0.308 nan 8.290 nan 0.000 0.509 160 P HA 0.091 nan 4.420 nan 0.000 0.271 160 P C -0.121 177.230 177.300 0.085 0.000 1.233 160 P CA -0.633 62.521 63.100 0.089 0.000 0.789 160 P CB 0.828 32.584 31.700 0.093 0.000 0.951 161 L N 1.886 123.169 121.223 0.099 0.000 2.499 161 L HA 0.021 4.361 4.340 -0.000 0.000 0.273 161 L C 0.410 177.458 176.870 0.297 0.000 1.195 161 L CA 0.878 55.793 54.840 0.125 0.000 0.882 161 L CB -0.416 41.652 42.059 0.015 0.000 1.133 161 L HN 0.269 nan 8.230 nan 0.000 0.483 162 Q N 3.945 123.897 119.800 0.254 0.000 2.235 162 Q HA 0.668 5.008 4.340 -0.000 0.000 0.256 162 Q C -0.625 175.533 176.000 0.264 0.000 0.951 162 Q CA -0.642 55.319 55.803 0.263 0.000 0.890 162 Q CB 1.760 30.589 28.738 0.153 0.000 1.279 162 Q HN 0.835 nan 8.270 nan 0.000 0.444 163 A N 2.080 124.951 122.820 0.086 0.000 2.294 163 A HA 0.562 4.881 4.320 -0.000 0.000 0.330 163 A C -0.313 177.234 177.584 -0.062 0.000 1.133 163 A CA -0.685 51.275 52.037 -0.129 0.000 0.836 163 A CB 0.733 19.343 19.000 -0.651 0.000 1.190 163 A HN 0.678 nan 8.150 nan 0.000 0.492 164 R N -0.020 120.427 120.500 -0.089 0.000 2.491 164 R HA 0.415 4.755 4.340 -0.000 0.000 0.283 164 R C -1.037 175.345 176.300 0.138 0.000 1.072 164 R CA -0.107 56.014 56.100 0.035 0.000 1.048 164 R CB 0.640 30.966 30.300 0.044 0.000 0.983 164 R HN 0.395 nan 8.270 nan 0.000 0.450 165 V N 1.928 121.959 119.914 0.195 0.000 2.495 165 V HA 0.704 4.824 4.120 -0.000 0.000 0.298 165 V C -0.277 175.934 176.094 0.196 0.000 1.031 165 V CA -0.777 61.644 62.300 0.202 0.000 0.871 165 V CB 1.633 33.515 31.823 0.100 0.000 0.988 165 V HN 0.920 nan 8.190 nan 0.000 0.432 166 A N 2.973 125.899 122.820 0.176 0.000 2.437 166 A HA 0.750 5.070 4.320 -0.000 0.000 0.293 166 A C -0.380 177.217 177.584 0.022 0.000 1.038 166 A CA -0.462 51.545 52.037 -0.049 0.000 0.708 166 A CB 1.698 20.387 19.000 -0.517 0.000 1.251 166 A HN 0.637 nan 8.150 nan 0.000 0.409 167 T N 1.984 116.542 114.554 0.007 0.000 2.795 167 T HA 0.473 4.822 4.350 -0.000 0.000 0.282 167 T C -1.234 173.505 174.700 0.065 0.000 0.980 167 T CA 0.273 62.406 62.100 0.055 0.000 1.012 167 T CB 0.376 69.233 68.868 -0.018 0.000 0.936 167 T HN 0.468 nan 8.240 nan 0.000 0.457 168 Y N 3.333 123.657 120.300 0.039 0.000 2.464 168 Y HA 0.309 4.858 4.550 -0.001 0.000 0.326 168 Y C 0.492 176.400 175.900 0.013 0.000 0.969 168 Y CA -0.850 57.245 58.100 -0.009 0.000 1.270 168 Y CB 0.333 38.762 38.460 -0.052 0.000 1.103 168 Y HN 0.727 nan 8.280 nan 0.000 0.491 169 K N 4.562 124.718 120.400 -0.407 0.000 3.156 169 K HA -0.280 4.040 4.320 -0.000 0.000 0.266 169 K C 0.937 177.472 176.600 -0.108 0.000 0.966 169 K CA 1.023 57.132 56.287 -0.296 0.000 0.719 169 K CB -1.533 30.728 32.500 -0.398 0.000 1.333 169 K HN 1.206 nan 8.250 nan 0.000 0.468 170 G N -0.670 108.027 108.800 -0.171 0.000 2.313 170 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.215 170 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.215 170 G C 0.079 174.691 174.900 -0.480 0.000 1.023 170 G CA -0.090 44.734 45.100 -0.459 0.000 0.626 170 G HN 0.184 nan 8.290 nan 0.000 0.503 171 L N 2.419 123.611 121.223 -0.051 0.000 2.313 171 L HA 0.507 4.847 4.340 -0.000 0.000 0.282 171 L C 0.427 177.343 176.870 0.077 0.000 1.092 171 L CA -0.723 54.154 54.840 0.060 0.000 0.831 171 L CB 1.509 43.703 42.059 0.225 0.000 1.159 171 L HN -0.006 nan 8.230 nan 0.000 0.442 172 V N 4.569 124.460 119.914 -0.039 0.000 2.389 172 V HA 0.255 4.374 4.120 -0.000 0.000 0.264 172 V C 0.050 176.113 176.094 -0.051 0.000 1.049 172 V CA -0.112 62.193 62.300 0.010 0.000 0.932 172 V CB 0.297 32.114 31.823 -0.010 0.000 1.011 172 V HN 0.361 nan 8.190 nan 0.000 0.475 173 F N 2.709 122.702 119.950 0.072 0.000 2.483 173 F HA 0.843 5.370 4.527 -0.000 0.000 0.329 173 F C 0.503 176.454 175.800 0.252 0.000 1.064 173 F CA -0.347 57.748 58.000 0.158 0.000 0.986 173 F CB 1.848 40.941 39.000 0.156 0.000 1.218 173 F HN 0.554 nan 8.300 nan 0.000 0.484 174 A N 1.985 125.055 122.820 0.416 0.000 2.556 174 A HA 0.751 5.070 4.320 -0.000 0.000 0.294 174 A C -1.598 175.794 177.584 -0.320 0.000 1.091 174 A CA -0.601 51.486 52.037 0.085 0.000 0.704 174 A CB 1.948 20.838 19.000 -0.182 0.000 1.300 174 A HN 0.642 nan 8.150 nan 0.000 0.406 175 N N -0.051 118.222 118.700 -0.712 0.000 2.554 175 N HA 0.180 4.919 4.740 -0.000 0.000 0.271 175 N C -0.394 174.758 175.510 -0.597 0.000 1.081 175 N CA -0.505 51.979 53.050 -0.943 0.000 0.994 175 N CB 0.858 38.212 38.487 -1.888 0.000 1.641 175 N HN 0.679 nan 8.380 nan 0.000 0.511 176 W N 0.682 121.839 121.300 -0.239 0.000 2.379 176 W HA 0.049 4.709 4.660 -0.001 0.000 0.307 176 W C 0.841 177.294 176.519 -0.110 0.000 1.200 176 W CA 0.045 57.313 57.345 -0.128 0.000 1.297 176 W CB -0.016 29.400 29.460 -0.073 0.000 1.140 176 W HN 0.457 nan 8.180 nan 0.000 0.507 177 D N 1.058 121.541 120.400 0.138 0.000 2.389 177 D HA -0.039 4.601 4.640 -0.000 0.000 0.263 177 D C 1.358 177.673 176.300 0.025 0.000 1.255 177 D CA 0.220 54.297 54.000 0.129 0.000 0.914 177 D CB 1.402 42.361 40.800 0.265 0.000 1.116 177 D HN 0.056 nan 8.370 nan 0.000 0.502 178 V N 2.100 122.048 119.914 0.057 0.000 2.970 178 V HA -0.126 3.994 4.120 -0.000 0.000 0.260 178 V C 1.601 177.703 176.094 0.013 0.000 1.100 178 V CA 0.949 63.267 62.300 0.029 0.000 1.122 178 V CB -0.249 31.599 31.823 0.043 0.000 0.721 178 V HN 0.424 nan 8.190 nan 0.000 0.483 179 Q N 1.133 120.962 119.800 0.048 0.000 2.398 179 Q HA 0.354 4.693 4.340 -0.000 0.000 0.204 179 Q C 1.378 177.185 176.000 -0.321 0.000 0.932 179 Q CA 0.804 56.624 55.803 0.029 0.000 0.916 179 Q CB -0.006 28.903 28.738 0.284 0.000 1.024 179 Q HN 0.773 nan 8.270 nan 0.000 0.504 180 A N 3.344 125.896 122.820 -0.448 0.000 2.531 180 A HA 0.190 4.510 4.320 -0.000 0.000 0.236 180 A C -2.085 175.151 177.584 -0.579 0.000 1.062 180 A CA -0.823 50.648 52.037 -0.943 0.000 0.760 180 A CB -0.426 18.295 19.000 -0.465 0.000 0.995 180 A HN -0.024 nan 8.150 nan 0.000 0.501 181 P HA 0.120 nan 4.420 nan 0.000 0.266 181 P C -0.369 176.991 177.300 0.100 0.000 1.195 181 P CA 0.162 63.119 63.100 -0.238 0.000 0.768 181 P CB 0.324 31.869 31.700 -0.258 0.000 0.838 182 D N 1.853 122.283 120.400 0.050 0.000 2.362 182 D HA -0.053 4.586 4.640 -0.000 0.000 0.238 182 D C 1.190 177.365 176.300 -0.208 0.000 1.212 182 D CA -0.486 53.534 54.000 0.033 0.000 0.902 182 D CB 0.301 41.070 40.800 -0.052 0.000 1.180 182 D HN 0.102 nan 8.370 nan 0.000 0.445 183 L N 0.436 121.185 121.223 -0.791 0.000 1.990 183 L HA -0.227 4.112 4.340 -0.000 0.000 0.213 183 L C 2.061 178.668 176.870 -0.438 0.000 1.072 183 L CA 1.894 56.072 54.840 -1.105 0.000 0.755 183 L CB -0.856 40.431 42.059 -1.287 0.000 0.889 183 L HN 0.533 nan 8.230 nan 0.000 0.432 184 E N -0.923 119.102 120.200 -0.291 0.000 2.085 184 E HA -0.207 4.142 4.350 -0.000 0.000 0.194 184 E C 1.975 178.529 176.600 -0.076 0.000 0.994 184 E CA 2.029 58.342 56.400 -0.144 0.000 0.801 184 E CB -0.463 29.195 29.700 -0.070 0.000 0.743 184 E HN 0.624 nan 8.360 nan 0.000 0.453 185 T N 0.571 115.087 114.554 -0.063 0.000 2.821 185 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 185 T C 1.715 176.429 174.700 0.023 0.000 1.046 185 T CA 1.014 63.087 62.100 -0.045 0.000 1.139 185 T CB -0.476 68.335 68.868 -0.095 0.000 0.871 185 T HN 0.232 nan 8.240 nan 0.000 0.454 186 Y N 2.035 122.314 120.300 -0.033 0.000 2.097 186 Y HA -0.132 4.418 4.550 -0.001 0.000 0.282 186 Y C 2.028 178.147 175.900 0.366 0.000 1.152 186 Y CA 1.267 59.514 58.100 0.245 0.000 1.136 186 Y CB -0.479 38.122 38.460 0.234 0.000 0.975 186 Y HN 0.094 nan 8.280 nan 0.000 0.498 187 L N -0.658 120.684 121.223 0.198 0.000 1.994 187 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 187 L C 2.088 179.023 176.870 0.107 0.000 1.071 187 L CA 1.011 55.828 54.840 -0.038 0.000 0.745 187 L CB -1.459 40.426 42.059 -0.290 0.000 0.892 187 L HN 0.573 nan 8.230 nan 0.000 0.431 188 G N 1.194 110.047 108.800 0.088 0.000 2.583 188 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.292 188 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.292 188 G C 0.339 175.317 174.900 0.129 0.000 1.203 188 G CA 0.430 45.606 45.100 0.126 0.000 0.987 188 G HN 0.544 nan 8.290 nan 0.000 0.554 189 D N 1.370 121.900 120.400 0.216 0.000 2.338 189 D HA 0.417 5.056 4.640 -0.000 0.000 0.239 189 D C 1.883 178.331 176.300 0.248 0.000 1.095 189 D CA 1.430 55.563 54.000 0.222 0.000 0.888 189 D CB -0.456 40.517 40.800 0.289 0.000 0.899 189 D HN 1.028 nan 8.370 nan 0.000 0.525 190 A N 0.344 123.346 122.820 0.303 0.000 2.208 190 A HA 0.044 4.364 4.320 -0.000 0.000 0.209 190 A C 2.179 179.798 177.584 0.059 0.000 1.161 190 A CA -0.004 52.193 52.037 0.267 0.000 0.782 190 A CB -0.318 18.893 19.000 0.352 0.000 0.816 190 A HN 0.098 nan 8.150 nan 0.000 0.477 191 R N 0.281 120.761 120.500 -0.033 0.000 2.066 191 R HA -0.081 4.258 4.340 -0.000 0.000 0.232 191 R C -0.669 175.612 176.300 -0.032 0.000 1.131 191 R CA 1.632 57.672 56.100 -0.100 0.000 0.955 191 R CB -1.229 29.021 30.300 -0.083 0.000 0.851 191 R HN 0.415 nan 8.270 nan 0.000 0.432 192 P HA -0.190 nan 4.420 nan 0.000 0.216 192 P C 0.769 177.855 177.300 -0.358 0.000 1.150 192 P CA 1.597 64.516 63.100 -0.302 0.000 0.837 192 P CB -0.129 31.262 31.700 -0.516 0.000 0.786 193 Y N -1.031 119.133 120.300 -0.227 0.000 2.314 193 Y HA 0.009 4.559 4.550 -0.001 0.000 0.293 193 Y C 2.844 178.764 175.900 0.033 0.000 1.129 193 Y CA 0.839 58.825 58.100 -0.189 0.000 1.201 193 Y CB -1.001 37.279 38.460 -0.300 0.000 0.999 193 Y HN -0.180 nan 8.280 nan 0.000 0.541 194 M N -0.436 119.297 119.600 0.223 0.000 2.254 194 M HA -0.185 4.295 4.480 -0.000 0.000 0.265 194 M C 1.172 177.578 176.300 0.177 0.000 1.066 194 M CA 1.350 56.803 55.300 0.256 0.000 1.123 194 M CB -0.146 32.557 32.600 0.172 0.000 1.388 194 M HN 0.111 nan 8.290 nan 0.000 0.425 195 D N 0.032 120.510 120.400 0.130 0.000 2.219 195 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 195 D C 2.036 178.361 176.300 0.041 0.000 0.970 195 D CA 0.982 55.038 54.000 0.094 0.000 0.851 195 D CB -0.203 40.629 40.800 0.053 0.000 0.943 195 D HN 0.145 nan 8.370 nan 0.000 0.488 196 V N 0.878 120.813 119.914 0.036 0.000 2.392 196 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 196 V C 2.321 178.532 176.094 0.194 0.000 1.059 196 V CA 1.635 63.969 62.300 0.057 0.000 1.051 196 V CB -0.383 31.497 31.823 0.095 0.000 0.658 196 V HN 0.257 nan 8.190 nan 0.000 0.455 197 M N -1.219 118.520 119.600 0.233 0.000 2.429 197 M HA 0.101 4.581 4.480 -0.000 0.000 0.265 197 M C 1.807 178.179 176.300 0.120 0.000 1.120 197 M CA 1.509 56.961 55.300 0.253 0.000 1.173 197 M CB 0.218 32.900 32.600 0.136 0.000 1.343 197 M HN 0.221 nan 8.290 nan 0.000 0.464 198 L N -0.699 120.567 121.223 0.071 0.000 2.477 198 L HA 0.097 4.437 4.340 -0.000 0.000 0.220 198 L C 0.409 177.290 176.870 0.018 0.000 1.106 198 L CA 0.367 55.235 54.840 0.046 0.000 0.851 198 L CB 0.110 42.214 42.059 0.075 0.000 0.994 198 L HN 0.207 nan 8.230 nan 0.000 0.462 199 D N -0.688 119.721 120.400 0.015 0.000 2.804 199 D HA 0.120 4.760 4.640 -0.000 0.000 0.308 199 D C 1.412 177.692 176.300 -0.032 0.000 1.371 199 D CA 0.009 53.999 54.000 -0.015 0.000 0.823 199 D CB 0.389 41.188 40.800 -0.001 0.000 1.126 199 D HN -0.037 nan 8.370 nan 0.000 0.467 200 R N -0.863 119.613 120.500 -0.040 0.000 2.173 200 R HA 0.158 4.498 4.340 -0.000 0.000 0.208 200 R C 0.577 176.834 176.300 -0.072 0.000 1.035 200 R CA 0.743 56.792 56.100 -0.085 0.000 1.004 200 R CB 0.296 30.527 30.300 -0.114 0.000 0.917 200 R HN 0.195 nan 8.270 nan 0.000 0.462 201 T N -1.943 112.587 114.554 -0.039 0.000 2.916 201 T HA 0.298 4.648 4.350 -0.000 0.000 0.292 201 T C -2.206 172.474 174.700 -0.032 0.000 1.055 201 T CA -2.006 60.075 62.100 -0.030 0.000 1.009 201 T CB 2.369 71.236 68.868 -0.002 0.000 1.118 201 T HN -0.246 nan 8.240 nan 0.000 0.497 202 P HA -0.006 nan 4.420 nan 0.000 0.216 202 P C 1.435 178.717 177.300 -0.030 0.000 1.153 202 P CA 1.009 64.087 63.100 -0.037 0.000 0.848 202 P CB -0.374 31.305 31.700 -0.035 0.000 0.787 203 A N -0.426 122.384 122.820 -0.017 0.000 2.248 203 A HA 0.339 4.659 4.320 -0.000 0.000 0.210 203 A C 1.300 178.883 177.584 -0.001 0.000 1.174 203 A CA 0.922 52.954 52.037 -0.008 0.000 0.750 203 A CB -1.534 17.466 19.000 0.001 0.000 0.780 203 A HN 0.415 nan 8.150 nan 0.000 0.478 204 G N -0.985 107.812 108.800 -0.006 0.000 2.697 204 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.240 204 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.240 204 G C 0.187 175.105 174.900 0.030 0.000 1.346 204 G CA 0.220 45.325 45.100 0.008 0.000 0.887 204 G HN 1.574 nan 8.290 nan 0.000 0.569 205 T N -2.954 111.640 114.554 0.068 0.000 2.943 205 T HA 0.709 5.059 4.350 -0.000 0.000 0.284 205 T C -0.066 174.622 174.700 -0.020 0.000 1.015 205 T CA -0.059 62.056 62.100 0.025 0.000 1.042 205 T CB 2.113 70.985 68.868 0.007 0.000 1.055 205 T HN 1.922 nan 8.240 nan 0.000 0.500 206 V N 0.613 120.412 119.914 -0.192 0.000 2.769 206 V HA 0.776 4.896 4.120 -0.000 0.000 0.312 206 V C -0.161 175.650 176.094 -0.472 0.000 1.061 206 V CA -0.965 61.126 62.300 -0.348 0.000 0.931 206 V CB 1.567 33.304 31.823 -0.143 0.000 1.010 206 V HN 1.399 nan 8.190 nan 0.000 0.433 207 A N 6.307 128.757 122.820 -0.617 0.000 2.363 207 A HA 0.643 4.963 4.320 -0.000 0.000 0.270 207 A C -0.045 177.448 177.584 -0.151 0.000 1.121 207 A CA -0.414 51.433 52.037 -0.318 0.000 0.800 207 A CB 0.066 18.804 19.000 -0.436 0.000 1.052 207 A HN 0.818 nan 8.150 nan 0.000 0.493 208 I N 1.959 122.513 120.570 -0.028 0.000 2.754 208 I HA 0.124 4.294 4.170 -0.000 0.000 0.285 208 I C 1.514 177.658 176.117 0.044 0.000 1.166 208 I CA 0.255 61.562 61.300 0.013 0.000 1.417 208 I CB 0.598 38.630 38.000 0.054 0.000 1.382 208 I HN 0.774 nan 8.210 nan 0.000 0.588 209 G N 3.796 112.614 108.800 0.030 0.000 2.414 209 G HA2 0.420 4.380 3.960 -0.000 0.000 0.236 209 G HA3 0.420 4.380 3.960 -0.000 0.000 0.236 209 G C 0.218 175.160 174.900 0.070 0.000 1.293 209 G CA 0.416 45.541 45.100 0.042 0.000 0.869 209 G HN 1.179 nan 8.290 nan 0.000 0.556 210 G N 0.397 109.241 108.800 0.073 0.000 3.069 210 G HA2 0.247 4.207 3.960 -0.000 0.000 0.686 210 G HA3 0.247 4.207 3.960 -0.000 0.000 0.686 210 G C -0.675 174.292 174.900 0.111 0.000 1.161 210 G CA -0.080 45.062 45.100 0.070 0.000 0.804 210 G HN 1.189 nan 8.290 nan 0.000 0.608 211 M N 2.083 121.712 119.600 0.049 0.000 2.151 211 M HA 0.515 4.995 4.480 -0.000 0.000 0.290 211 M C 0.103 176.409 176.300 0.011 0.000 0.965 211 M CA -0.637 54.698 55.300 0.058 0.000 0.930 211 M CB 1.298 33.858 32.600 -0.066 0.000 1.560 211 M HN 0.652 nan 8.290 nan 0.000 0.438 212 Q N 3.648 123.519 119.800 0.118 0.000 2.340 212 Q HA 0.421 4.761 4.340 -0.000 0.000 0.249 212 Q C -1.144 174.905 176.000 0.080 0.000 0.957 212 Q CA 0.059 55.959 55.803 0.162 0.000 0.882 212 Q CB 1.220 30.171 28.738 0.354 0.000 1.235 212 Q HN 0.512 nan 8.270 nan 0.000 0.439 213 K N 1.925 122.362 120.400 0.062 0.000 2.482 213 K HA 0.575 4.894 4.320 -0.000 0.000 0.251 213 K C -1.594 175.165 176.600 0.265 0.000 0.936 213 K CA -0.659 55.584 56.287 -0.075 0.000 0.791 213 K CB 1.539 33.735 32.500 -0.506 0.000 1.213 213 K HN 0.630 nan 8.250 nan 0.000 0.428 214 W N -0.018 121.346 121.300 0.107 0.000 3.137 214 W HA 0.604 5.264 4.660 -0.000 0.000 0.324 214 W C -1.967 174.670 176.519 0.196 0.000 1.253 214 W CA -1.055 56.370 57.345 0.133 0.000 1.183 214 W CB 0.466 30.000 29.460 0.125 0.000 1.424 214 W HN 0.130 nan 8.180 nan 0.000 0.566 215 V N 3.843 123.961 119.914 0.340 0.000 2.394 215 V HA 0.462 4.582 4.120 -0.000 0.000 0.282 215 V C -0.024 176.247 176.094 0.294 0.000 1.031 215 V CA -0.748 61.687 62.300 0.225 0.000 0.881 215 V CB 0.914 32.845 31.823 0.180 0.000 0.982 215 V HN 0.525 nan 8.190 nan 0.000 0.451 216 I N 6.989 127.700 120.570 0.236 0.000 2.436 216 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 216 I C -2.182 174.048 176.117 0.188 0.000 1.010 216 I CA -2.067 59.397 61.300 0.272 0.000 1.098 216 I CB 2.780 41.002 38.000 0.370 0.000 1.266 216 I HN 0.426 nan 8.210 nan 0.000 0.434 217 P HA 0.049 nan 4.420 nan 0.000 0.235 217 P C -0.472 176.889 177.300 0.102 0.000 1.765 217 P CA 0.000 63.163 63.100 0.104 0.000 1.034 217 P CB -0.470 31.277 31.700 0.080 0.000 1.984 218 C N -0.239 119.135 119.300 0.123 0.000 3.285 218 C HA 0.543 5.003 4.460 -0.000 0.000 0.320 218 C C -0.122 174.945 174.990 0.127 0.000 1.411 218 C CA -1.221 57.872 59.018 0.124 0.000 1.429 218 C CB 1.316 29.144 27.740 0.146 0.000 1.812 218 C HN 0.310 nan 8.230 nan 0.000 0.454 219 N N 1.028 119.840 118.700 0.187 0.000 2.513 219 N HA 0.140 4.879 4.740 -0.000 0.000 0.274 219 N C 1.069 176.556 175.510 -0.039 0.000 1.189 219 N CA -0.041 53.054 53.050 0.075 0.000 0.975 219 N CB 0.835 39.330 38.487 0.013 0.000 1.157 219 N HN 1.024 nan 8.380 nan 0.000 0.465 220 W N 3.964 125.231 121.300 -0.055 0.000 2.425 220 W HA -0.029 4.631 4.660 -0.001 0.000 0.277 220 W C 0.651 176.967 176.519 -0.338 0.000 1.231 220 W CA 0.239 57.487 57.345 -0.161 0.000 1.248 220 W CB -0.344 29.147 29.460 0.052 0.000 1.117 220 W HN 0.497 nan 8.180 nan 0.000 0.568 221 K N 0.215 120.102 120.400 -0.856 0.000 2.288 221 K HA -0.050 4.269 4.320 -0.000 0.000 0.201 221 K C 1.801 178.044 176.600 -0.595 0.000 1.048 221 K CA 1.199 56.943 56.287 -0.905 0.000 0.956 221 K CB -0.542 31.308 32.500 -1.082 0.000 0.746 221 K HN 0.106 nan 8.250 nan 0.000 0.461 222 F N 0.911 120.530 119.950 -0.553 0.000 2.186 222 F HA -0.161 4.365 4.527 -0.000 0.000 0.299 222 F C 2.506 177.605 175.800 -1.169 0.000 1.090 222 F CA 0.864 58.397 58.000 -0.778 0.000 1.307 222 F CB -0.130 38.311 39.000 -0.931 0.000 1.019 222 F HN 0.034 nan 8.300 nan 0.000 0.489 223 A N -0.036 121.999 122.820 -1.309 0.000 1.874 223 A HA 0.053 4.372 4.320 -0.000 0.000 0.214 223 A C 2.332 179.309 177.584 -1.012 0.000 1.189 223 A CA 1.235 52.189 52.037 -1.805 0.000 0.615 223 A CB -1.198 16.192 19.000 -2.684 0.000 0.830 223 A HN 0.268 nan 8.150 nan 0.000 0.443 224 A N -0.248 122.128 122.820 -0.739 0.000 1.883 224 A HA -0.227 4.092 4.320 -0.000 0.000 0.217 224 A C 2.073 179.665 177.584 0.014 0.000 1.186 224 A CA 1.880 53.858 52.037 -0.098 0.000 0.624 224 A CB -0.557 18.532 19.000 0.147 0.000 0.822 224 A HN 0.629 nan 8.150 nan 0.000 0.444 225 E N -0.734 119.393 120.200 -0.121 0.000 2.072 225 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 225 E C 2.238 178.878 176.600 0.067 0.000 0.985 225 E CA 1.220 57.598 56.400 -0.036 0.000 0.801 225 E CB -0.183 29.507 29.700 -0.016 0.000 0.750 225 E HN 0.758 nan 8.360 nan 0.000 0.452 226 Q N -0.629 119.216 119.800 0.074 0.000 2.096 226 Q HA -0.178 4.161 4.340 -0.000 0.000 0.204 226 Q C 1.875 177.904 176.000 0.049 0.000 0.982 226 Q CA 1.557 57.415 55.803 0.091 0.000 0.850 226 Q CB -0.070 28.792 28.738 0.206 0.000 0.901 226 Q HN 0.266 nan 8.270 nan 0.000 0.422 227 F N -0.974 119.023 119.950 0.079 0.000 2.367 227 F HA -0.132 4.395 4.527 -0.001 0.000 0.298 227 F C 2.504 178.452 175.800 0.246 0.000 1.094 227 F CA 0.531 58.627 58.000 0.160 0.000 1.409 227 F CB -0.664 38.502 39.000 0.278 0.000 1.064 227 F HN 0.282 nan 8.300 nan 0.000 0.528 228 C N -1.267 118.231 119.300 0.330 0.000 2.453 228 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 228 C C 2.778 177.920 174.990 0.254 0.000 1.262 228 C CA 1.776 60.940 59.018 0.244 0.000 1.718 228 C CB -0.858 26.963 27.740 0.135 0.000 2.031 228 C HN 0.468 nan 8.230 nan 0.000 0.480 229 S N -1.783 114.025 115.700 0.180 0.000 2.684 229 S HA 0.156 4.625 4.470 -0.000 0.000 0.268 229 S C -0.293 174.362 174.600 0.091 0.000 1.075 229 S CA 0.039 58.331 58.200 0.153 0.000 1.184 229 S CB -0.306 62.939 63.200 0.076 0.000 1.129 229 S HN 0.626 nan 8.310 nan 0.000 0.630 230 D N 1.742 122.079 120.400 -0.105 0.000 2.485 230 D HA 0.359 4.999 4.640 -0.000 0.000 0.229 230 D C 0.316 176.580 176.300 -0.060 0.000 1.101 230 D CA -0.273 53.723 54.000 -0.006 0.000 0.906 230 D CB 1.207 42.040 40.800 0.055 0.000 1.019 230 D HN 0.282 nan 8.370 nan 0.000 0.516 231 M N 3.556 123.206 119.600 0.083 0.000 2.516 231 M HA 0.125 4.605 4.480 -0.000 0.000 0.259 231 M C 1.283 177.820 176.300 0.395 0.000 1.146 231 M CA 0.366 55.752 55.300 0.142 0.000 1.122 231 M CB -0.171 32.424 32.600 -0.008 0.000 1.341 231 M HN 0.479 nan 8.290 nan 0.000 0.478 232 Y N 0.574 121.055 120.300 0.302 0.000 2.139 232 Y HA -0.440 4.110 4.550 -0.000 0.000 0.282 232 Y C 2.637 178.538 175.900 0.002 0.000 1.179 232 Y CA 2.155 60.303 58.100 0.078 0.000 1.161 232 Y CB -0.274 38.229 38.460 0.072 0.000 0.970 232 Y HN 0.543 nan 8.280 nan 0.000 0.511 233 H N -0.765 118.303 119.070 -0.004 0.000 2.387 233 H HA -0.118 4.438 4.556 -0.001 0.000 0.299 233 H C 2.017 177.306 175.328 -0.065 0.000 1.090 233 H CA 1.359 57.324 56.048 -0.138 0.000 1.332 233 H CB -0.712 28.985 29.762 -0.108 0.000 1.386 233 H HN 0.430 nan 8.280 nan 0.000 0.516 234 A N 1.097 123.595 122.820 -0.537 0.000 1.930 234 A HA 0.091 4.411 4.320 -0.000 0.000 0.215 234 A C 2.702 180.329 177.584 0.071 0.000 1.176 234 A CA 1.022 52.956 52.037 -0.172 0.000 0.632 234 A CB -0.948 18.023 19.000 -0.049 0.000 0.819 234 A HN 0.583 nan 8.150 nan 0.000 0.445 235 G N -1.168 107.707 108.800 0.126 0.000 2.985 235 G HA2 0.238 4.198 3.960 -0.000 0.000 0.209 235 G HA3 0.238 4.198 3.960 -0.000 0.000 0.209 235 G C 1.061 175.916 174.900 -0.075 0.000 1.165 235 G CA 1.486 46.660 45.100 0.124 0.000 0.776 235 G HN 0.644 nan 8.290 nan 0.000 0.541 236 T N -2.635 111.824 114.554 -0.158 0.000 2.312 236 T HA 0.190 4.540 4.350 -0.000 0.000 0.175 236 T C 2.022 176.629 174.700 -0.155 0.000 0.727 236 T CA 1.378 63.357 62.100 -0.202 0.000 1.333 236 T CB 0.178 68.819 68.868 -0.378 0.000 2.928 236 T HN 0.041 nan 8.240 nan 0.000 0.403 237 T N -1.492 112.947 114.554 -0.192 0.000 2.990 237 T HA 0.172 4.522 4.350 -0.000 0.000 0.249 237 T C 2.000 176.592 174.700 -0.179 0.000 1.039 237 T CA 0.717 62.721 62.100 -0.160 0.000 1.036 237 T CB -0.882 67.893 68.868 -0.156 0.000 0.994 237 T HN 0.400 nan 8.240 nan 0.000 0.489 238 T N 1.624 116.036 114.554 -0.236 0.000 2.759 238 T HA -0.101 4.248 4.350 -0.000 0.000 0.269 238 T C 0.947 175.396 174.700 -0.418 0.000 1.042 238 T CA 1.243 63.136 62.100 -0.344 0.000 1.140 238 T CB -0.306 68.340 68.868 -0.370 0.000 0.864 238 T HN 0.510 nan 8.240 nan 0.000 0.455 239 H N 0.082 119.079 119.070 -0.120 0.000 2.475 239 H HA 0.390 4.945 4.556 -0.001 0.000 0.276 239 H C 1.507 176.692 175.328 -0.238 0.000 1.126 239 H CA -0.319 55.592 56.048 -0.228 0.000 1.023 239 H CB -0.200 29.459 29.762 -0.171 0.000 1.669 239 H HN 0.291 nan 8.280 nan 0.000 0.573 240 L N 0.454 121.627 121.223 -0.084 0.000 2.079 240 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 240 L C 2.466 179.267 176.870 -0.115 0.000 1.081 240 L CA 1.817 56.608 54.840 -0.082 0.000 0.752 240 L CB -0.299 41.714 42.059 -0.077 0.000 0.896 240 L HN 0.261 nan 8.230 nan 0.000 0.433 241 S N -0.515 115.097 115.700 -0.146 0.000 2.406 241 S HA -0.021 4.448 4.470 -0.000 0.000 0.224 241 S C 2.120 176.580 174.600 -0.233 0.000 1.030 241 S CA 0.542 58.650 58.200 -0.154 0.000 0.958 241 S CB -0.762 62.358 63.200 -0.132 0.000 0.811 241 S HN 0.373 nan 8.310 nan 0.000 0.489 242 G N 2.244 110.797 108.800 -0.413 0.000 2.440 242 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.218 242 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.218 242 G C 1.396 175.974 174.900 -0.536 0.000 1.154 242 G CA 1.079 45.702 45.100 -0.795 0.000 0.767 242 G HN 0.551 nan 8.290 nan 0.000 0.552 243 I N -0.076 120.283 120.570 -0.351 0.000 2.179 243 I HA -0.115 4.054 4.170 -0.000 0.000 0.242 243 I C 2.598 178.700 176.117 -0.025 0.000 1.088 243 I CA 0.507 61.786 61.300 -0.034 0.000 1.357 243 I CB -0.250 37.763 38.000 0.022 0.000 1.051 243 I HN 0.149 nan 8.210 nan 0.000 0.409 244 L N 1.211 122.395 121.223 -0.066 0.000 2.021 244 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 244 L C 2.573 179.419 176.870 -0.041 0.000 1.074 244 L CA 2.271 57.082 54.840 -0.049 0.000 0.760 244 L CB -0.631 41.390 42.059 -0.064 0.000 0.889 244 L HN 0.244 nan 8.230 nan 0.000 0.433 245 A N -1.102 121.680 122.820 -0.064 0.000 2.076 245 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 245 A C 2.164 179.748 177.584 0.000 0.000 1.160 245 A CA 1.525 53.536 52.037 -0.043 0.000 0.653 245 A CB -1.216 17.743 19.000 -0.068 0.000 0.801 245 A HN 0.558 nan 8.150 nan 0.000 0.455 246 G N -0.675 108.144 108.800 0.032 0.000 2.986 246 G HA2 0.365 4.325 3.960 -0.000 0.000 0.213 246 G HA3 0.365 4.325 3.960 -0.000 0.000 0.213 246 G C 0.677 175.606 174.900 0.049 0.000 1.156 246 G CA 0.439 45.581 45.100 0.071 0.000 0.763 246 G HN 0.665 nan 8.290 nan 0.000 0.547 247 I N -1.559 119.028 120.570 0.028 0.000 2.664 247 I HA 0.541 4.711 4.170 -0.000 0.000 0.308 247 I C -2.235 173.889 176.117 0.012 0.000 0.984 247 I CA -2.785 58.527 61.300 0.020 0.000 1.213 247 I CB 1.354 39.363 38.000 0.015 0.000 1.379 247 I HN -0.259 nan 8.210 nan 0.000 0.501 248 P HA 0.083 nan 4.420 nan 0.000 0.264 248 P C -2.157 175.143 177.300 0.001 0.000 1.179 248 P CA -0.705 62.399 63.100 0.007 0.000 0.763 248 P CB -0.317 31.387 31.700 0.008 0.000 0.806 249 P HA -0.196 nan 4.420 nan 0.000 0.217 249 P C 0.926 178.223 177.300 -0.006 0.000 1.151 249 P CA 1.609 64.705 63.100 -0.006 0.000 0.849 249 P CB 0.044 31.740 31.700 -0.007 0.000 0.787 250 E N -1.988 118.211 120.200 -0.003 0.000 2.481 250 E HA 0.074 4.423 4.350 -0.000 0.000 0.195 250 E C 0.844 177.442 176.600 -0.003 0.000 1.047 250 E CA 0.401 56.799 56.400 -0.003 0.000 0.867 250 E CB -0.362 29.337 29.700 -0.001 0.000 0.858 250 E HN 0.314 nan 8.360 nan 0.000 0.513 251 M N 1.160 120.759 119.600 -0.002 0.000 2.423 251 M HA 0.206 4.686 4.480 -0.000 0.000 0.335 251 M C -0.428 175.869 176.300 -0.006 0.000 1.177 251 M CA -0.732 54.567 55.300 -0.002 0.000 1.038 251 M CB 1.309 33.910 32.600 0.002 0.000 1.641 251 M HN -0.045 nan 8.290 nan 0.000 0.455 252 D N 1.150 121.546 120.400 -0.007 0.000 2.723 252 D HA 0.300 4.939 4.640 -0.000 0.000 0.247 252 D C 0.435 176.729 176.300 -0.009 0.000 1.134 252 D CA -0.611 53.383 54.000 -0.011 0.000 1.099 252 D CB 0.345 41.136 40.800 -0.014 0.000 1.287 252 D HN 0.529 nan 8.370 nan 0.000 0.634 253 L N 0.125 121.340 121.223 -0.014 0.000 2.456 253 L HA -0.053 4.287 4.340 -0.000 0.000 0.224 253 L C 2.034 178.899 176.870 -0.007 0.000 1.148 253 L CA 1.124 55.957 54.840 -0.012 0.000 0.825 253 L CB -0.532 41.516 42.059 -0.020 0.000 0.937 253 L HN 0.411 nan 8.230 nan 0.000 0.450 254 S N -1.352 114.344 115.700 -0.007 0.000 2.507 254 S HA -0.162 4.308 4.470 -0.000 0.000 0.235 254 S C 1.663 176.263 174.600 -0.000 0.000 0.988 254 S CA 0.606 58.803 58.200 -0.004 0.000 0.944 254 S CB -0.082 63.115 63.200 -0.005 0.000 0.762 254 S HN 0.362 nan 8.310 nan 0.000 0.526 255 Q N 0.703 120.503 119.800 0.001 0.000 2.247 255 Q HA 0.525 4.865 4.340 -0.000 0.000 0.211 255 Q C 0.161 176.164 176.000 0.006 0.000 0.861 255 Q CA 0.203 56.009 55.803 0.004 0.000 0.949 255 Q CB 0.778 29.518 28.738 0.004 0.000 1.115 255 Q HN 0.619 nan 8.270 nan 0.000 0.507 256 A N 0.996 123.819 122.820 0.005 0.000 2.478 256 A HA 0.330 4.650 4.320 -0.000 0.000 0.327 256 A C -0.423 177.165 177.584 0.007 0.000 1.431 256 A CA -0.397 51.645 52.037 0.008 0.000 1.014 256 A CB 0.020 19.025 19.000 0.009 0.000 1.143 256 A HN 0.199 nan 8.150 nan 0.000 0.532 257 Q N 2.392 122.196 119.800 0.005 0.000 2.289 257 Q HA 0.310 4.650 4.340 -0.000 0.000 0.273 257 Q C -0.509 175.492 176.000 0.001 0.000 1.029 257 Q CA 0.038 55.843 55.803 0.005 0.000 0.896 257 Q CB 0.260 28.999 28.738 0.002 0.000 1.182 257 Q HN 0.694 nan 8.270 nan 0.000 0.385 258 I N 7.686 128.266 120.570 0.016 0.000 2.668 258 I HA 0.053 4.222 4.170 -0.000 0.000 0.285 258 I C -1.885 174.244 176.117 0.021 0.000 1.168 258 I CA -1.608 59.712 61.300 0.034 0.000 1.424 258 I CB 0.312 38.346 38.000 0.056 0.000 1.377 258 I HN 0.555 nan 8.210 nan 0.000 0.560 259 P HA 0.160 nan 4.420 nan 0.000 0.280 259 P C 0.312 177.666 177.300 0.091 0.000 1.244 259 P CA -0.284 62.700 63.100 -0.193 0.000 0.784 259 P CB 0.924 32.102 31.700 -0.870 0.000 0.913 260 T N -1.813 112.823 114.554 0.138 0.000 3.041 260 T HA 0.226 4.576 4.350 -0.000 0.000 0.276 260 T C 0.361 175.257 174.700 0.326 0.000 0.948 260 T CA -0.180 62.124 62.100 0.341 0.000 0.885 260 T CB -0.011 69.043 68.868 0.310 0.000 1.175 260 T HN 0.119 nan 8.240 nan 0.000 0.529 261 K N 1.407 121.938 120.400 0.219 0.000 2.211 261 K HA 0.664 4.984 4.320 -0.000 0.000 0.275 261 K C 0.118 176.851 176.600 0.223 0.000 1.024 261 K CA -0.146 56.284 56.287 0.238 0.000 0.887 261 K CB 1.369 33.980 32.500 0.185 0.000 1.084 261 K HN 0.499 nan 8.250 nan 0.000 0.463 262 G N 1.928 110.803 108.800 0.124 0.000 2.343 262 G HA2 0.037 3.997 3.960 -0.000 0.000 0.289 262 G HA3 0.037 3.997 3.960 -0.000 0.000 0.289 262 G C -1.749 172.904 174.900 -0.411 0.000 1.295 262 G CA -0.854 44.165 45.100 -0.135 0.000 0.869 262 G HN 0.527 nan 8.290 nan 0.000 0.522 263 N N -0.515 117.596 118.700 -0.983 0.000 2.571 263 N HA 0.597 5.337 4.740 -0.000 0.000 0.273 263 N C -1.357 173.182 175.510 -1.618 0.000 1.340 263 N CA -0.580 51.792 53.050 -1.130 0.000 0.789 263 N CB 2.500 40.393 38.487 -0.990 0.000 1.514 263 N HN 0.697 nan 8.380 nan 0.000 0.499 264 Q N 1.055 120.219 119.800 -1.060 0.000 2.271 264 Q HA 0.343 4.683 4.340 -0.000 0.000 0.268 264 Q C -1.850 173.934 176.000 -0.360 0.000 1.021 264 Q CA -0.581 54.762 55.803 -0.765 0.000 0.802 264 Q CB 1.654 30.122 28.738 -0.451 0.000 1.282 264 Q HN 0.545 nan 8.270 nan 0.000 0.431 265 F N 3.834 123.569 119.950 -0.358 0.000 2.420 265 F HA 0.574 5.101 4.527 -0.001 0.000 0.342 265 F C -0.980 174.724 175.800 -0.159 0.000 1.113 265 F CA -0.659 57.220 58.000 -0.201 0.000 1.059 265 F CB 1.077 39.803 39.000 -0.457 0.000 1.128 265 F HN 0.532 nan 8.300 nan 0.000 0.475 266 R N 5.431 125.404 120.500 -0.878 0.000 2.437 266 R HA 0.725 5.064 4.340 -0.000 0.000 0.310 266 R C -0.919 174.673 176.300 -1.179 0.000 0.955 266 R CA -0.824 54.749 56.100 -0.878 0.000 0.851 266 R CB 1.304 31.365 30.300 -0.398 0.000 1.161 266 R HN 0.934 nan 8.270 nan 0.000 0.446 267 A N 3.465 125.675 122.820 -1.017 0.000 2.540 267 A HA 0.246 4.566 4.320 -0.000 0.000 0.239 267 A C 1.345 178.822 177.584 -0.178 0.000 1.061 267 A CA 0.625 52.408 52.037 -0.424 0.000 0.758 267 A CB 0.326 19.254 19.000 -0.119 0.000 0.991 267 A HN 1.059 nan 8.150 nan 0.000 0.502 268 A N 2.363 125.212 122.820 0.047 0.000 1.892 268 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 268 A C 0.738 178.397 177.584 0.125 0.000 1.188 268 A CA 1.758 53.853 52.037 0.097 0.000 0.631 268 A CB -0.317 18.785 19.000 0.170 0.000 0.822 268 A HN 1.309 nan 8.150 nan 0.000 0.447 269 W N -3.093 118.157 121.300 -0.084 0.000 3.138 269 W HA 0.462 5.122 4.660 -0.000 0.000 0.331 269 W C 0.464 176.751 176.519 -0.387 0.000 1.166 269 W CA 0.152 57.397 57.345 -0.168 0.000 1.212 269 W CB 1.409 30.823 29.460 -0.078 0.000 1.399 269 W HN 0.823 nan 8.180 nan 0.000 0.514 270 G N 1.914 109.699 108.800 -1.692 0.000 2.255 270 G HA2 0.153 4.113 3.960 -0.000 0.000 0.196 270 G HA3 0.153 4.113 3.960 -0.000 0.000 0.196 270 G C 0.972 174.597 174.900 -2.125 0.000 0.998 270 G CA 0.460 44.050 45.100 -2.517 0.000 0.656 270 G HN 2.152 nan 8.290 nan 0.000 0.490 271 G N -0.249 107.778 108.800 -1.289 0.000 2.162 271 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 271 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 271 G C 0.319 174.934 174.900 -0.476 0.000 0.976 271 G CA 0.889 45.491 45.100 -0.829 0.000 0.655 271 G HN 1.371 nan 8.290 nan 0.000 0.533 272 H N 0.500 119.444 119.070 -0.211 0.000 2.690 272 H HA 0.554 5.109 4.556 -0.001 0.000 0.365 272 H C 0.828 176.088 175.328 -0.113 0.000 1.142 272 H CA 0.746 56.778 56.048 -0.027 0.000 1.417 272 H CB 1.225 31.033 29.762 0.077 0.000 1.446 272 H HN 0.775 nan 8.280 nan 0.000 0.599 273 G N -0.641 108.232 108.800 0.123 0.000 2.698 273 G HA2 0.435 4.395 3.960 -0.000 0.000 0.293 273 G HA3 0.435 4.395 3.960 -0.000 0.000 0.293 273 G C -1.266 173.723 174.900 0.149 0.000 1.437 273 G CA -0.448 44.656 45.100 0.007 0.000 0.852 273 G HN 0.610 nan 8.290 nan 0.000 0.499 274 S N -1.681 114.103 115.700 0.140 0.000 2.550 274 S HA 0.884 5.354 4.470 -0.000 0.000 0.270 274 S C -0.383 174.147 174.600 -0.118 0.000 1.145 274 S CA 0.073 58.315 58.200 0.069 0.000 0.852 274 S CB 1.857 65.135 63.200 0.130 0.000 1.119 274 S HN 1.835 nan 8.310 nan 0.000 0.465 275 G N 1.597 110.080 108.800 -0.529 0.000 2.746 275 G HA2 0.709 4.669 3.960 -0.000 0.000 0.297 275 G HA3 0.709 4.669 3.960 -0.000 0.000 0.297 275 G C -1.839 172.739 174.900 -0.536 0.000 1.426 275 G CA -0.598 44.033 45.100 -0.780 0.000 0.989 275 G HN 0.894 nan 8.290 nan 0.000 0.520 276 W N 0.684 121.682 121.300 -0.503 0.000 3.213 276 W HA 0.722 5.382 4.660 -0.001 0.000 0.318 276 W C -1.900 174.410 176.519 -0.348 0.000 1.248 276 W CA -2.024 55.106 57.345 -0.358 0.000 1.187 276 W CB 0.890 30.233 29.460 -0.195 0.000 1.403 276 W HN 0.529 nan 8.180 nan 0.000 0.556 277 Y N 1.523 121.882 120.300 0.097 0.000 2.310 277 Y HA 0.535 5.085 4.550 -0.000 0.000 0.326 277 Y C 0.335 176.381 175.900 0.243 0.000 1.151 277 Y CA -1.201 56.937 58.100 0.064 0.000 1.195 277 Y CB 1.571 40.071 38.460 0.067 0.000 1.210 277 Y HN 0.209 nan 8.280 nan 0.000 0.483 278 V N 2.866 123.020 119.914 0.400 0.000 2.417 278 V HA 0.200 4.320 4.120 -0.000 0.000 0.291 278 V C -0.663 175.593 176.094 0.271 0.000 1.024 278 V CA -1.122 61.411 62.300 0.387 0.000 0.861 278 V CB 1.236 33.331 31.823 0.453 0.000 0.985 278 V HN 0.899 nan 8.190 nan 0.000 0.436 279 D N 3.316 123.854 120.400 0.230 0.000 2.737 279 D HA -0.150 4.490 4.640 -0.000 0.000 0.243 279 D C 0.157 176.525 176.300 0.114 0.000 1.109 279 D CA 0.946 55.041 54.000 0.158 0.000 0.702 279 D CB -0.529 40.355 40.800 0.140 0.000 1.068 279 D HN 0.900 nan 8.370 nan 0.000 0.432 280 E N -0.545 119.723 120.200 0.113 0.000 4.090 280 E HA 0.169 4.519 4.350 -0.000 0.000 0.235 280 E C -1.825 174.803 176.600 0.046 0.000 1.187 280 E CA -0.835 55.583 56.400 0.029 0.000 1.308 280 E CB 0.894 30.542 29.700 -0.087 0.000 1.222 280 E HN 0.016 nan 8.360 nan 0.000 0.414 281 P HA -0.043 nan 4.420 nan 0.000 0.223 281 P C 1.381 178.708 177.300 0.045 0.000 1.151 281 P CA 0.757 63.904 63.100 0.079 0.000 0.787 281 P CB 0.386 32.136 31.700 0.083 0.000 0.788 282 G N 1.328 110.142 108.800 0.022 0.000 2.442 282 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 282 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 282 G C 1.823 176.729 174.900 0.011 0.000 1.141 282 G CA 1.337 46.444 45.100 0.011 0.000 0.763 282 G HN 0.466 nan 8.290 nan 0.000 0.554 283 S N 0.022 115.721 115.700 -0.002 0.000 2.419 283 S HA -0.023 4.446 4.470 -0.000 0.000 0.233 283 S C 2.191 176.818 174.600 0.046 0.000 1.016 283 S CA 1.369 59.584 58.200 0.026 0.000 0.974 283 S CB -0.147 63.053 63.200 0.000 0.000 0.786 283 S HN 0.263 nan 8.310 nan 0.000 0.492 284 L N 0.130 121.372 121.223 0.032 0.000 2.253 284 L HA 0.416 4.755 4.340 -0.000 0.000 0.205 284 L C 2.036 178.877 176.870 -0.049 0.000 1.078 284 L CA 0.915 55.746 54.840 -0.014 0.000 0.805 284 L CB -0.789 41.266 42.059 -0.007 0.000 0.963 284 L HN 0.337 nan 8.230 nan 0.000 0.459 285 L N 0.653 121.864 121.223 -0.019 0.000 2.012 285 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 285 L C 2.519 179.374 176.870 -0.025 0.000 1.073 285 L CA 2.234 57.056 54.840 -0.028 0.000 0.748 285 L CB -1.179 40.880 42.059 0.000 0.000 0.891 285 L HN 0.303 nan 8.230 nan 0.000 0.431 286 A N -1.590 121.237 122.820 0.012 0.000 1.972 286 A HA -0.118 4.201 4.320 -0.000 0.000 0.219 286 A C 2.200 179.819 177.584 0.057 0.000 1.169 286 A CA 1.979 54.048 52.037 0.053 0.000 0.635 286 A CB -0.823 18.236 19.000 0.098 0.000 0.810 286 A HN 0.339 nan 8.150 nan 0.000 0.446 287 V N -1.214 118.685 119.914 -0.025 0.000 2.426 287 V HA -0.048 4.072 4.120 -0.000 0.000 0.242 287 V C 2.170 178.199 176.094 -0.110 0.000 1.036 287 V CA 1.550 63.778 62.300 -0.121 0.000 1.044 287 V CB -0.292 31.377 31.823 -0.258 0.000 0.688 287 V HN 0.484 nan 8.190 nan 0.000 0.462 288 M N -0.785 118.682 119.600 -0.222 0.000 2.308 288 M HA 0.390 4.869 4.480 -0.000 0.000 0.269 288 M C 0.934 176.698 176.300 -0.892 0.000 1.040 288 M CA 0.842 55.836 55.300 -0.512 0.000 1.024 288 M CB 0.215 32.578 32.600 -0.396 0.000 1.465 288 M HN 0.482 nan 8.290 nan 0.000 0.517 289 G N 2.017 110.547 108.800 -0.450 0.000 2.781 289 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.683 289 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.683 289 G C -2.197 172.598 174.900 -0.175 0.000 1.390 289 G CA -0.554 44.379 45.100 -0.278 0.000 0.850 289 G HN 0.111 nan 8.290 nan 0.000 0.557 290 P HA -0.086 nan 4.420 nan 0.000 0.218 290 P C 1.522 178.813 177.300 -0.014 0.000 1.149 290 P CA 1.655 64.740 63.100 -0.024 0.000 0.817 290 P CB 0.063 31.765 31.700 0.003 0.000 0.785 291 K N -0.387 119.992 120.400 -0.034 0.000 2.044 291 K HA -0.009 4.310 4.320 -0.000 0.000 0.204 291 K C 2.170 178.775 176.600 0.008 0.000 1.049 291 K CA 0.910 57.197 56.287 0.000 0.000 0.945 291 K CB -0.595 31.907 32.500 0.002 0.000 0.724 291 K HN -0.043 nan 8.250 nan 0.000 0.440 292 V N 1.418 121.261 119.914 -0.118 0.000 2.427 292 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 292 V C 2.114 178.237 176.094 0.048 0.000 1.051 292 V CA 1.982 64.190 62.300 -0.153 0.000 1.048 292 V CB -0.584 30.910 31.823 -0.549 0.000 0.666 292 V HN 0.394 nan 8.190 nan 0.000 0.456 293 T N -0.844 113.708 114.554 -0.004 0.000 2.708 293 T HA -0.285 4.064 4.350 -0.000 0.000 0.266 293 T C 1.967 176.774 174.700 0.180 0.000 1.037 293 T CA 1.886 64.036 62.100 0.084 0.000 1.146 293 T CB -0.233 68.649 68.868 0.025 0.000 0.865 293 T HN 0.356 nan 8.240 nan 0.000 0.435 294 Q N -0.128 119.758 119.800 0.143 0.000 2.119 294 Q HA -0.042 4.298 4.340 -0.000 0.000 0.201 294 Q C 1.809 177.927 176.000 0.197 0.000 0.972 294 Q CA 1.254 57.143 55.803 0.144 0.000 0.847 294 Q CB -0.485 28.316 28.738 0.106 0.000 0.903 294 Q HN 0.721 nan 8.270 nan 0.000 0.433 295 Y N -1.375 119.004 120.300 0.131 0.000 2.352 295 Y HA -0.192 4.358 4.550 -0.000 0.000 0.292 295 Y C 1.701 177.737 175.900 0.226 0.000 1.136 295 Y CA 1.329 59.528 58.100 0.164 0.000 1.227 295 Y CB -0.099 38.480 38.460 0.198 0.000 0.991 295 Y HN 0.327 nan 8.280 nan 0.000 0.545 296 W N 0.542 121.910 121.300 0.113 0.000 2.576 296 W HA -0.080 4.580 4.660 -0.000 0.000 0.270 296 W C 1.233 177.749 176.519 -0.006 0.000 1.255 296 W CA 1.871 59.249 57.345 0.056 0.000 1.314 296 W CB 0.151 29.688 29.460 0.127 0.000 1.101 296 W HN 0.257 nan 8.180 nan 0.000 0.595 297 T N -3.094 111.526 114.554 0.109 0.000 2.958 297 T HA 0.170 4.519 4.350 -0.000 0.000 0.256 297 T C 0.092 174.786 174.700 -0.009 0.000 0.983 297 T CA 0.030 62.154 62.100 0.040 0.000 0.924 297 T CB 0.745 69.695 68.868 0.137 0.000 1.136 297 T HN -0.253 nan 8.240 nan 0.000 0.506 298 E N 0.658 120.856 120.200 -0.004 0.000 2.367 298 E HA 0.639 4.989 4.350 -0.000 0.000 0.273 298 E C 0.317 176.897 176.600 -0.033 0.000 0.903 298 E CA -0.099 56.295 56.400 -0.010 0.000 0.764 298 E CB 1.785 31.499 29.700 0.024 0.000 1.252 298 E HN 0.509 nan 8.360 nan 0.000 0.446 299 G N 2.221 111.001 108.800 -0.034 0.000 2.728 299 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.294 299 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.294 299 G C -1.941 172.919 174.900 -0.068 0.000 1.342 299 G CA -0.324 44.756 45.100 -0.033 0.000 0.866 299 G HN 0.405 nan 8.290 nan 0.000 0.534 300 P HA -0.148 nan 4.420 nan 0.000 0.214 300 P C 2.079 179.317 177.300 -0.104 0.000 1.163 300 P CA 3.259 66.323 63.100 -0.059 0.000 0.889 300 P CB -0.287 31.397 31.700 -0.026 0.000 0.790 301 A N 0.056 122.788 122.820 -0.148 0.000 1.930 301 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 301 A C 2.462 179.845 177.584 -0.336 0.000 1.175 301 A CA 1.965 53.854 52.037 -0.247 0.000 0.627 301 A CB -1.420 17.357 19.000 -0.371 0.000 0.815 301 A HN 0.237 nan 8.150 nan 0.000 0.443 302 A N -0.319 122.297 122.820 -0.340 0.000 1.968 302 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 302 A C 1.896 179.340 177.584 -0.234 0.000 1.169 302 A CA 1.488 53.329 52.037 -0.327 0.000 0.638 302 A CB -0.392 18.451 19.000 -0.263 0.000 0.812 302 A HN 0.606 nan 8.150 nan 0.000 0.446 303 E N -0.804 119.296 120.200 -0.167 0.000 2.106 303 E HA -0.143 4.206 4.350 -0.000 0.000 0.192 303 E C 1.897 178.425 176.600 -0.120 0.000 0.984 303 E CA 0.990 57.317 56.400 -0.123 0.000 0.806 303 E CB -0.168 29.481 29.700 -0.086 0.000 0.750 303 E HN 0.493 nan 8.360 nan 0.000 0.458 304 L N 1.004 122.151 121.223 -0.126 0.000 1.994 304 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 304 L C 2.210 179.003 176.870 -0.129 0.000 1.071 304 L CA 2.064 56.838 54.840 -0.110 0.000 0.745 304 L CB -0.776 41.224 42.059 -0.098 0.000 0.892 304 L HN 0.040 nan 8.230 nan 0.000 0.431 305 A N -0.700 122.011 122.820 -0.182 0.000 1.884 305 A HA -0.344 3.975 4.320 -0.000 0.000 0.219 305 A C 2.323 179.797 177.584 -0.183 0.000 1.197 305 A CA 2.190 54.101 52.037 -0.210 0.000 0.637 305 A CB -1.019 17.779 19.000 -0.337 0.000 0.827 305 A HN 0.635 nan 8.150 nan 0.000 0.450 306 E N -0.800 119.286 120.200 -0.190 0.000 2.086 306 E HA -0.318 4.032 4.350 -0.000 0.000 0.200 306 E C 2.286 178.821 176.600 -0.108 0.000 1.012 306 E CA 1.674 57.982 56.400 -0.153 0.000 0.812 306 E CB -0.219 29.398 29.700 -0.138 0.000 0.743 306 E HN 0.739 nan 8.360 nan 0.000 0.453 307 Q N 0.412 120.158 119.800 -0.090 0.000 2.030 307 Q HA -0.215 4.124 4.340 -0.000 0.000 0.204 307 Q C 2.170 178.151 176.000 -0.032 0.000 0.986 307 Q CA 1.650 57.417 55.803 -0.060 0.000 0.843 307 Q CB -0.065 28.638 28.738 -0.059 0.000 0.904 307 Q HN 0.261 nan 8.270 nan 0.000 0.420 308 R N -0.278 120.200 120.500 -0.038 0.000 2.189 308 R HA -0.006 4.334 4.340 -0.000 0.000 0.218 308 R C 1.821 178.184 176.300 0.106 0.000 1.074 308 R CA 0.715 56.816 56.100 0.001 0.000 0.991 308 R CB 0.058 30.338 30.300 -0.033 0.000 0.883 308 R HN 0.286 nan 8.270 nan 0.000 0.457 309 L N -1.064 120.167 121.223 0.014 0.000 2.769 309 L HA 0.283 4.623 4.340 -0.000 0.000 0.240 309 L C 1.886 178.667 176.870 -0.149 0.000 1.163 309 L CA -0.234 54.560 54.840 -0.077 0.000 0.962 309 L CB 0.561 42.526 42.059 -0.158 0.000 1.258 309 L HN 0.137 nan 8.230 nan 0.000 0.513 310 G N 0.494 109.275 108.800 -0.032 0.000 2.470 310 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 310 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 310 G C 1.484 176.362 174.900 -0.037 0.000 1.121 310 G CA 0.870 45.940 45.100 -0.050 0.000 0.766 310 G HN 0.618 nan 8.290 nan 0.000 0.553 311 H N 0.775 119.795 119.070 -0.083 0.000 2.462 311 H HA -0.073 4.482 4.556 -0.000 0.000 0.292 311 H C 2.198 177.478 175.328 -0.080 0.000 1.049 311 H CA 1.699 57.704 56.048 -0.071 0.000 1.334 311 H CB -1.099 28.626 29.762 -0.061 0.000 1.404 311 H HN 0.394 nan 8.280 nan 0.000 0.544 312 T N -3.093 111.103 114.554 -0.596 0.000 3.023 312 T HA 0.180 4.529 4.350 -0.000 0.000 0.266 312 T C 1.955 176.499 174.700 -0.261 0.000 1.093 312 T CA 1.263 63.096 62.100 -0.444 0.000 1.129 312 T CB -0.595 67.956 68.868 -0.529 0.000 0.899 312 T HN 0.641 nan 8.240 nan 0.000 0.491 313 G N 1.476 110.148 108.800 -0.214 0.000 2.212 313 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.266 313 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.266 313 G C 0.187 174.963 174.900 -0.206 0.000 0.978 313 G CA 0.350 45.351 45.100 -0.166 0.000 0.632 313 G HN 0.602 nan 8.290 nan 0.000 0.537 314 M N 2.195 121.646 119.600 -0.249 0.000 2.238 314 M HA 0.216 4.696 4.480 -0.000 0.000 0.350 314 M C -1.756 174.418 176.300 -0.211 0.000 1.321 314 M CA -0.929 54.209 55.300 -0.271 0.000 1.097 314 M CB 0.388 32.833 32.600 -0.258 0.000 1.713 314 M HN -0.025 nan 8.290 nan 0.000 0.455 315 P HA 0.032 nan 4.420 nan 0.000 0.249 315 P C 0.893 178.178 177.300 -0.025 0.000 1.737 315 P CA -0.056 62.987 63.100 -0.095 0.000 1.128 315 P CB -0.497 31.164 31.700 -0.066 0.000 1.942 316 V N 1.266 121.125 119.914 -0.090 0.000 2.759 316 V HA -0.155 3.965 4.120 -0.000 0.000 0.256 316 V C 2.037 178.068 176.094 -0.105 0.000 1.080 316 V CA 1.064 63.300 62.300 -0.108 0.000 1.101 316 V CB -1.078 30.629 31.823 -0.194 0.000 0.698 316 V HN 0.193 nan 8.190 nan 0.000 0.477 317 R N 0.278 120.722 120.500 -0.094 0.000 2.153 317 R HA 0.147 4.486 4.340 -0.000 0.000 0.218 317 R C 2.251 178.587 176.300 0.059 0.000 1.072 317 R CA 1.001 57.050 56.100 -0.084 0.000 0.990 317 R CB -0.101 30.145 30.300 -0.090 0.000 0.889 317 R HN 0.508 nan 8.270 nan 0.000 0.452 318 R N -0.318 120.245 120.500 0.105 0.000 2.317 318 R HA 0.203 4.543 4.340 -0.000 0.000 0.208 318 R C 0.173 176.635 176.300 0.269 0.000 0.914 318 R CA 0.045 56.252 56.100 0.179 0.000 1.060 318 R CB 0.298 30.700 30.300 0.170 0.000 1.015 318 R HN 0.023 nan 8.270 nan 0.000 0.498 319 M N 1.709 121.471 119.600 0.270 0.000 2.120 319 M HA 0.203 4.683 4.480 -0.000 0.000 0.354 319 M C -0.458 176.089 176.300 0.412 0.000 1.287 319 M CA -0.497 54.995 55.300 0.320 0.000 1.103 319 M CB 1.562 34.245 32.600 0.139 0.000 1.623 319 M HN -0.157 nan 8.290 nan 0.000 0.471 320 V N 0.132 120.271 119.914 0.376 0.000 3.007 320 V HA 0.968 5.088 4.120 -0.000 0.000 0.311 320 V C 0.238 176.489 176.094 0.262 0.000 1.120 320 V CA -0.764 61.714 62.300 0.297 0.000 0.980 320 V CB 1.380 33.357 31.823 0.257 0.000 1.033 320 V HN 1.049 nan 8.190 nan 0.000 0.429 321 G N 1.513 110.395 108.800 0.136 0.000 2.274 321 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.251 321 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.251 321 G C -0.294 174.669 174.900 0.105 0.000 0.836 321 G CA 0.978 46.148 45.100 0.116 0.000 1.246 321 G HN 1.285 nan 8.290 nan 0.000 0.355 322 Q N 0.522 120.376 119.800 0.091 0.000 2.309 322 Q HA 0.628 4.967 4.340 -0.000 0.000 0.264 322 Q C 0.093 176.153 176.000 0.100 0.000 1.008 322 Q CA -1.022 54.841 55.803 0.101 0.000 0.853 322 Q CB 1.143 29.986 28.738 0.177 0.000 1.314 322 Q HN 0.911 nan 8.270 nan 0.000 0.448 323 H N 1.625 120.745 119.070 0.083 0.000 2.637 323 H HA 0.737 5.292 4.556 -0.000 0.000 0.363 323 H C -1.210 174.158 175.328 0.066 0.000 1.131 323 H CA -1.007 55.076 56.048 0.058 0.000 1.183 323 H CB 1.634 31.373 29.762 -0.038 0.000 1.637 323 H HN 0.599 nan 8.280 nan 0.000 0.531 324 M N 2.077 121.726 119.600 0.080 0.000 2.365 324 M HA 0.431 4.911 4.480 -0.000 0.000 0.287 324 M C -1.744 174.426 176.300 -0.217 0.000 1.154 324 M CA -0.272 54.942 55.300 -0.143 0.000 0.941 324 M CB 2.477 34.857 32.600 -0.365 0.000 1.704 324 M HN 0.836 nan 8.290 nan 0.000 0.479 325 T N 5.202 119.768 114.554 0.020 0.000 2.791 325 T HA 0.498 4.847 4.350 -0.000 0.000 0.288 325 T C -0.457 174.374 174.700 0.219 0.000 0.999 325 T CA -0.494 61.676 62.100 0.116 0.000 0.952 325 T CB 0.628 69.647 68.868 0.252 0.000 0.938 325 T HN 0.419 nan 8.240 nan 0.000 0.444 326 I N 4.282 125.000 120.570 0.246 0.000 2.329 326 I HA 0.213 4.382 4.170 -0.000 0.000 0.295 326 I C 0.389 176.850 176.117 0.574 0.000 1.109 326 I CA -1.347 60.210 61.300 0.428 0.000 1.297 326 I CB -0.926 37.294 38.000 0.367 0.000 1.433 326 I HN 0.613 nan 8.210 nan 0.000 0.509 327 F N 10.289 130.578 119.950 0.565 0.000 2.629 327 F HA 0.092 4.618 4.527 -0.000 0.000 0.377 327 F C -1.129 174.924 175.800 0.422 0.000 1.101 327 F CA -0.644 57.551 58.000 0.325 0.000 1.301 327 F CB 0.649 39.667 39.000 0.031 0.000 1.062 327 F HN 0.396 nan 8.300 nan 0.000 0.583 328 P HA -0.045 nan 4.420 nan 0.000 0.216 328 P C 0.539 177.672 177.300 -0.278 0.000 1.154 328 P CA 1.731 64.161 63.100 -1.116 0.000 0.857 328 P CB 0.077 30.902 31.700 -1.458 0.000 0.787 329 T N -4.699 109.811 114.554 -0.073 0.000 3.288 329 T HA 0.221 4.571 4.350 -0.000 0.000 0.293 329 T C 0.101 174.851 174.700 0.083 0.000 1.008 329 T CA -0.479 61.725 62.100 0.174 0.000 0.929 329 T CB -1.487 67.422 68.868 0.069 0.000 1.152 329 T HN 0.057 nan 8.240 nan 0.000 0.517 330 C N 2.671 122.054 119.300 0.138 0.000 2.239 330 C HA 0.800 5.259 4.460 -0.000 0.000 0.325 330 C C -0.204 174.841 174.990 0.092 0.000 1.231 330 C CA -0.151 58.931 59.018 0.105 0.000 1.652 330 C CB -1.082 26.848 27.740 0.317 0.000 2.284 330 C HN 0.588 nan 8.230 nan 0.000 0.499 331 S N 5.109 120.746 115.700 -0.106 0.000 2.526 331 S HA 0.926 5.396 4.470 -0.000 0.000 0.293 331 S C -0.887 173.678 174.600 -0.057 0.000 1.092 331 S CA -0.400 57.705 58.200 -0.159 0.000 0.980 331 S CB 1.291 64.365 63.200 -0.210 0.000 1.048 331 S HN 0.834 nan 8.310 nan 0.000 0.483 332 F N -0.478 119.569 119.950 0.162 0.000 2.711 332 F HA 0.751 5.277 4.527 -0.001 0.000 0.313 332 F C -1.892 174.061 175.800 0.255 0.000 1.141 332 F CA -1.506 56.570 58.000 0.127 0.000 0.941 332 F CB 0.966 39.977 39.000 0.019 0.000 1.349 332 F HN 0.290 nan 8.300 nan 0.000 0.464 333 L N 1.784 123.212 121.223 0.342 0.000 2.417 333 L HA 0.417 4.757 4.340 -0.000 0.000 0.259 333 L C -2.160 174.785 176.870 0.125 0.000 1.023 333 L CA -1.601 53.342 54.840 0.172 0.000 0.901 333 L CB 1.497 43.523 42.059 -0.055 0.000 1.227 333 L HN 0.357 nan 8.230 nan 0.000 0.454 334 P HA -0.303 nan 4.420 nan 0.000 0.217 334 P C 1.512 178.677 177.300 -0.225 0.000 1.158 334 P CA 1.979 65.170 63.100 0.151 0.000 0.887 334 P CB 0.381 32.260 31.700 0.298 0.000 0.792 335 A N -0.569 121.966 122.820 -0.475 0.000 1.930 335 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 335 A C 1.984 179.255 177.584 -0.521 0.000 1.175 335 A CA 1.956 53.283 52.037 -1.184 0.000 0.627 335 A CB -1.227 17.174 19.000 -0.999 0.000 0.815 335 A HN 0.167 nan 8.150 nan 0.000 0.443 336 M N -2.560 116.925 119.600 -0.192 0.000 2.506 336 M HA 0.135 4.615 4.480 -0.000 0.000 0.260 336 M C 0.120 176.555 176.300 0.225 0.000 1.104 336 M CA 0.869 56.193 55.300 0.040 0.000 1.112 336 M CB -0.878 31.751 32.600 0.049 0.000 1.401 336 M HN 0.297 nan 8.290 nan 0.000 0.473 337 N N 2.104 120.850 118.700 0.076 0.000 2.741 337 N HA -0.160 4.579 4.740 -0.000 0.000 0.250 337 N C -0.468 175.024 175.510 -0.030 0.000 1.115 337 N CA 0.555 53.608 53.050 0.005 0.000 0.724 337 N CB -1.812 36.600 38.487 -0.125 0.000 1.090 337 N HN 0.639 nan 8.380 nan 0.000 0.558 338 N N 0.561 119.237 118.700 -0.040 0.000 2.472 338 N HA 0.421 5.161 4.740 -0.000 0.000 0.277 338 N C -0.688 174.752 175.510 -0.117 0.000 1.081 338 N CA 0.074 53.069 53.050 -0.092 0.000 0.973 338 N CB 0.625 38.984 38.487 -0.213 0.000 1.105 338 N HN 0.110 nan 8.380 nan 0.000 0.470 339 I N 2.763 123.156 120.570 -0.296 0.000 2.647 339 I HA 0.447 4.616 4.170 -0.000 0.000 0.295 339 I C -0.373 175.482 176.117 -0.437 0.000 1.078 339 I CA -0.615 60.449 61.300 -0.392 0.000 1.048 339 I CB 2.006 39.567 38.000 -0.733 0.000 1.239 339 I HN 0.495 nan 8.210 nan 0.000 0.421 340 R N 5.479 125.720 120.500 -0.431 0.000 2.698 340 R HA 0.769 5.109 4.340 -0.000 0.000 0.275 340 R C -1.774 174.079 176.300 -0.745 0.000 1.001 340 R CA -0.782 54.963 56.100 -0.592 0.000 0.896 340 R CB 1.726 31.458 30.300 -0.945 0.000 1.218 340 R HN 0.441 nan 8.270 nan 0.000 0.462 341 I N 1.534 121.737 120.570 -0.612 0.000 2.354 341 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 341 I C -0.724 174.912 176.117 -0.802 0.000 0.989 341 I CA -0.726 60.172 61.300 -0.670 0.000 1.188 341 I CB 1.111 38.794 38.000 -0.528 0.000 1.342 341 I HN 0.487 nan 8.210 nan 0.000 0.457 342 W N 5.222 126.334 121.300 -0.313 0.000 2.342 342 W HA 0.348 5.007 4.660 -0.001 0.000 0.310 342 W C 0.112 176.446 176.519 -0.309 0.000 1.128 342 W CA -0.644 56.543 57.345 -0.263 0.000 1.322 342 W CB -0.002 29.398 29.460 -0.099 0.000 1.251 342 W HN 0.352 nan 8.180 nan 0.000 0.439 343 H N 4.516 123.534 119.070 -0.085 0.000 2.620 343 H HA 0.206 4.762 4.556 -0.000 0.000 0.313 343 H C -1.916 173.320 175.328 -0.153 0.000 1.075 343 H CA -2.488 53.405 56.048 -0.259 0.000 1.397 343 H CB 0.674 30.140 29.762 -0.492 0.000 1.446 343 H HN 0.108 nan 8.280 nan 0.000 0.493 344 P HA 0.170 nan 4.420 nan 0.000 0.275 344 P C 0.133 177.432 177.300 -0.002 0.000 1.228 344 P CA -0.474 62.625 63.100 -0.002 0.000 0.786 344 P CB 1.301 32.900 31.700 -0.168 0.000 0.927 345 R N 1.579 122.089 120.500 0.017 0.000 2.648 345 R HA 0.460 4.800 4.340 -0.000 0.000 0.341 345 R C 0.424 176.618 176.300 -0.177 0.000 1.154 345 R CA -0.164 55.906 56.100 -0.049 0.000 1.228 345 R CB 0.354 30.630 30.300 -0.040 0.000 1.311 345 R HN 0.950 nan 8.270 nan 0.000 0.659 346 G N 1.805 110.293 108.800 -0.521 0.000 2.661 346 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.685 346 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.685 346 G C -2.206 172.170 174.900 -0.874 0.000 1.298 346 G CA -0.759 43.736 45.100 -1.009 0.000 0.855 346 G HN -0.004 nan 8.290 nan 0.000 0.560 347 P HA 0.031 nan 4.420 nan 0.000 0.233 347 P C 0.704 177.979 177.300 -0.042 0.000 1.167 347 P CA 0.910 63.905 63.100 -0.174 0.000 0.770 347 P CB 0.117 31.793 31.700 -0.040 0.000 0.837 348 N N -0.284 118.374 118.700 -0.070 0.000 2.200 348 N HA 0.108 4.847 4.740 -0.000 0.000 0.224 348 N C 0.036 175.559 175.510 0.021 0.000 1.179 348 N CA 0.165 53.217 53.050 0.003 0.000 0.877 348 N CB 1.485 39.973 38.487 0.001 0.000 1.072 348 N HN 0.324 nan 8.380 nan 0.000 0.519 349 E N 1.102 121.309 120.200 0.012 0.000 2.363 349 E HA 0.370 4.719 4.350 -0.000 0.000 0.281 349 E C -1.552 175.091 176.600 0.071 0.000 0.953 349 E CA -0.567 55.859 56.400 0.044 0.000 0.778 349 E CB 2.095 31.806 29.700 0.019 0.000 1.220 349 E HN 0.103 nan 8.360 nan 0.000 0.431 350 I N -0.397 120.236 120.570 0.105 0.000 2.647 350 I HA 0.553 4.723 4.170 -0.000 0.000 0.295 350 I C -0.579 175.606 176.117 0.113 0.000 1.078 350 I CA -0.896 60.479 61.300 0.124 0.000 1.048 350 I CB 2.128 40.228 38.000 0.168 0.000 1.239 350 I HN 0.294 nan 8.210 nan 0.000 0.421 351 E N 4.047 124.315 120.200 0.114 0.000 2.227 351 E HA 0.447 4.796 4.350 -0.000 0.000 0.282 351 E C -1.073 175.608 176.600 0.135 0.000 1.015 351 E CA -0.843 55.657 56.400 0.168 0.000 0.823 351 E CB 2.717 32.600 29.700 0.306 0.000 1.081 351 E HN 0.421 nan 8.360 nan 0.000 0.396 352 V N 3.873 123.760 119.914 -0.045 0.000 2.350 352 V HA 0.158 4.277 4.120 -0.000 0.000 0.276 352 V C -0.965 175.071 176.094 -0.096 0.000 1.028 352 V CA -0.647 61.482 62.300 -0.285 0.000 0.860 352 V CB 0.217 31.447 31.823 -0.990 0.000 0.990 352 V HN 0.618 nan 8.190 nan 0.000 0.453 353 W N 4.074 125.133 121.300 -0.403 0.000 2.299 353 W HA 0.761 5.421 4.660 -0.000 0.000 0.319 353 W C 0.158 176.587 176.519 -0.150 0.000 1.008 353 W CA -0.892 56.331 57.345 -0.204 0.000 1.384 353 W CB 1.410 30.779 29.460 -0.152 0.000 1.220 353 W HN 0.612 nan 8.180 nan 0.000 0.402 354 A N 4.778 127.685 122.820 0.145 0.000 2.340 354 A HA 0.976 5.296 4.320 -0.000 0.000 0.331 354 A C -1.172 176.618 177.584 0.342 0.000 1.140 354 A CA -0.473 51.666 52.037 0.170 0.000 0.801 354 A CB 1.099 20.242 19.000 0.238 0.000 1.234 354 A HN 0.603 nan 8.150 nan 0.000 0.469 355 F N -0.505 119.504 119.950 0.098 0.000 2.789 355 F HA 0.858 5.385 4.527 -0.001 0.000 0.319 355 F C -0.341 175.516 175.800 0.095 0.000 1.168 355 F CA -0.304 57.763 58.000 0.112 0.000 0.934 355 F CB 1.489 40.573 39.000 0.140 0.000 1.375 355 F HN 0.702 nan 8.300 nan 0.000 0.480 356 T N 0.172 114.807 114.554 0.136 0.000 2.906 356 T HA 0.748 5.098 4.350 -0.000 0.000 0.295 356 T C -1.367 173.331 174.700 -0.004 0.000 1.061 356 T CA -0.754 61.337 62.100 -0.016 0.000 1.000 356 T CB 1.655 70.580 68.868 0.096 0.000 1.103 356 T HN 0.842 nan 8.240 nan 0.000 0.486 357 L N 2.649 123.796 121.223 -0.126 0.000 2.331 357 L HA 0.837 5.177 4.340 -0.000 0.000 0.275 357 L C -0.332 176.370 176.870 -0.279 0.000 1.022 357 L CA -1.395 53.346 54.840 -0.165 0.000 0.812 357 L CB 2.019 43.983 42.059 -0.158 0.000 1.257 357 L HN 0.761 nan 8.230 nan 0.000 0.435 358 V N -2.254 117.506 119.914 -0.257 0.000 2.789 358 V HA 0.439 4.559 4.120 -0.000 0.000 0.311 358 V C -0.692 175.310 176.094 -0.154 0.000 1.073 358 V CA -1.097 61.020 62.300 -0.304 0.000 0.921 358 V CB 1.879 33.548 31.823 -0.256 0.000 1.009 358 V HN 0.546 nan 8.190 nan 0.000 0.426 359 D N 2.862 123.217 120.400 -0.076 0.000 2.581 359 D HA 0.163 4.803 4.640 -0.000 0.000 0.238 359 D C 1.337 177.636 176.300 -0.002 0.000 1.145 359 D CA 1.059 55.072 54.000 0.022 0.000 0.866 359 D CB 1.657 42.550 40.800 0.156 0.000 1.151 359 D HN 0.972 nan 8.370 nan 0.000 0.500 360 A N 3.509 126.326 122.820 -0.005 0.000 2.131 360 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 360 A C 1.397 178.985 177.584 0.008 0.000 1.158 360 A CA 1.551 53.582 52.037 -0.010 0.000 0.665 360 A CB -0.084 18.915 19.000 -0.003 0.000 0.795 360 A HN 0.590 nan 8.150 nan 0.000 0.460 361 D N -1.022 119.398 120.400 0.033 0.000 2.398 361 D HA 0.399 5.039 4.640 -0.000 0.000 0.210 361 D C 0.621 176.967 176.300 0.076 0.000 1.094 361 D CA 0.295 54.324 54.000 0.047 0.000 0.839 361 D CB -0.674 40.154 40.800 0.047 0.000 0.963 361 D HN 0.339 nan 8.370 nan 0.000 0.506 362 A N 1.414 124.282 122.820 0.080 0.000 2.565 362 A HA 0.313 4.633 4.320 -0.000 0.000 0.237 362 A C -2.157 175.430 177.584 0.005 0.000 1.053 362 A CA -0.630 51.433 52.037 0.043 0.000 0.755 362 A CB -0.349 18.582 19.000 -0.115 0.000 0.980 362 A HN 0.112 nan 8.150 nan 0.000 0.506 363 P HA 0.167 nan 4.420 nan 0.000 0.267 363 P C 0.936 178.229 177.300 -0.012 0.000 1.200 363 P CA 0.640 63.748 63.100 0.014 0.000 0.772 363 P CB 0.678 32.399 31.700 0.036 0.000 0.855 364 A N 3.185 126.007 122.820 0.003 0.000 1.958 364 A HA -0.279 4.041 4.320 -0.000 0.000 0.221 364 A C 1.775 179.362 177.584 0.005 0.000 1.178 364 A CA 2.025 54.064 52.037 0.003 0.000 0.642 364 A CB -1.121 17.884 19.000 0.008 0.000 0.816 364 A HN 0.602 nan 8.150 nan 0.000 0.453 365 E N 0.186 120.390 120.200 0.006 0.000 2.077 365 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 365 E C 1.805 178.405 176.600 0.001 0.000 0.989 365 E CA 1.246 57.651 56.400 0.009 0.000 0.800 365 E CB -0.364 29.345 29.700 0.015 0.000 0.746 365 E HN 0.566 nan 8.360 nan 0.000 0.452 366 I N 1.419 121.966 120.570 -0.039 0.000 2.179 366 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 366 I C 1.907 178.055 176.117 0.051 0.000 1.088 366 I CA 1.406 62.657 61.300 -0.083 0.000 1.357 366 I CB -0.992 36.784 38.000 -0.373 0.000 1.051 366 I HN 0.135 nan 8.210 nan 0.000 0.409 367 K N 0.470 120.883 120.400 0.022 0.000 2.074 367 K HA -0.259 4.061 4.320 -0.000 0.000 0.209 367 K C 2.027 178.692 176.600 0.109 0.000 1.048 367 K CA 1.720 58.044 56.287 0.063 0.000 0.926 367 K CB -0.209 32.297 32.500 0.009 0.000 0.713 367 K HN 0.189 nan 8.250 nan 0.000 0.444 368 E N 1.471 121.712 120.200 0.069 0.000 2.072 368 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 368 E C 1.852 178.504 176.600 0.088 0.000 0.985 368 E CA 1.308 57.747 56.400 0.064 0.000 0.801 368 E CB 0.055 29.776 29.700 0.037 0.000 0.750 368 E HN 0.168 nan 8.360 nan 0.000 0.452 369 E N -0.548 119.704 120.200 0.088 0.000 2.110 369 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 369 E C 2.010 178.693 176.600 0.139 0.000 0.988 369 E CA 0.966 57.438 56.400 0.120 0.000 0.804 369 E CB -0.361 29.351 29.700 0.020 0.000 0.745 369 E HN 0.470 nan 8.360 nan 0.000 0.458 370 Y N 1.035 121.382 120.300 0.077 0.000 2.114 370 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 370 Y C 2.808 178.768 175.900 0.099 0.000 1.143 370 Y CA 1.718 59.864 58.100 0.077 0.000 1.135 370 Y CB -0.197 38.277 38.460 0.023 0.000 0.980 370 Y HN -0.041 nan 8.280 nan 0.000 0.499 371 R N 0.381 121.021 120.500 0.233 0.000 2.122 371 R HA -0.281 4.059 4.340 -0.000 0.000 0.236 371 R C 2.323 178.683 176.300 0.099 0.000 1.129 371 R CA 2.375 58.563 56.100 0.146 0.000 0.925 371 R CB -0.266 30.091 30.300 0.096 0.000 0.850 371 R HN 0.280 nan 8.270 nan 0.000 0.431 372 R N -1.363 119.167 120.500 0.050 0.000 2.070 372 R HA -0.146 4.194 4.340 -0.000 0.000 0.233 372 R C 2.307 178.520 176.300 -0.145 0.000 1.137 372 R CA 2.123 58.181 56.100 -0.069 0.000 0.945 372 R CB -0.475 29.739 30.300 -0.143 0.000 0.845 372 R HN 0.481 nan 8.270 nan 0.000 0.430 373 H N -0.131 118.924 119.070 -0.023 0.000 2.423 373 H HA 0.009 4.565 4.556 -0.000 0.000 0.297 373 H C 1.806 177.109 175.328 -0.042 0.000 1.075 373 H CA 1.173 57.185 56.048 -0.060 0.000 1.342 373 H CB -0.037 29.666 29.762 -0.097 0.000 1.395 373 H HN 0.230 nan 8.280 nan 0.000 0.530 374 N N 0.321 119.133 118.700 0.187 0.000 2.142 374 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 374 N C 1.802 177.400 175.510 0.147 0.000 1.023 374 N CA 1.184 54.403 53.050 0.281 0.000 0.852 374 N CB 0.018 38.701 38.487 0.327 0.000 0.998 374 N HN 0.313 nan 8.380 nan 0.000 0.424 375 I N 1.131 121.745 120.570 0.074 0.000 2.226 375 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 375 I C 2.692 178.778 176.117 -0.051 0.000 1.100 375 I CA 0.928 62.241 61.300 0.021 0.000 1.374 375 I CB -0.204 37.797 38.000 0.002 0.000 1.057 375 I HN 0.091 nan 8.210 nan 0.000 0.413 376 R N 0.813 121.254 120.500 -0.099 0.000 2.096 376 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 376 R C 1.791 177.994 176.300 -0.161 0.000 1.127 376 R CA 1.606 57.627 56.100 -0.130 0.000 0.968 376 R CB -0.005 30.200 30.300 -0.158 0.000 0.861 376 R HN 0.435 nan 8.270 nan 0.000 0.440 377 N N -1.188 117.323 118.700 -0.314 0.000 2.510 377 N HA 0.007 4.747 4.740 -0.000 0.000 0.186 377 N C 0.326 175.510 175.510 -0.543 0.000 1.051 377 N CA 0.754 53.443 53.050 -0.602 0.000 0.877 377 N CB 0.406 38.015 38.487 -1.463 0.000 1.183 377 N HN 0.126 nan 8.380 nan 0.000 0.443 378 F N 0.879 120.906 119.950 0.129 0.000 2.724 378 F HA 0.315 4.842 4.527 -0.000 0.000 0.310 378 F C 1.037 176.946 175.800 0.183 0.000 1.107 378 F CA -0.852 57.267 58.000 0.198 0.000 1.218 378 F CB -0.219 38.919 39.000 0.230 0.000 1.042 378 F HN -0.208 nan 8.300 nan 0.000 0.540 379 S N 0.092 115.863 115.700 0.118 0.000 2.681 379 S HA 0.633 5.103 4.470 -0.000 0.000 0.270 379 S C 1.644 175.917 174.600 -0.545 0.000 1.209 379 S CA -0.168 57.966 58.200 -0.111 0.000 0.988 379 S CB 1.302 64.456 63.200 -0.075 0.000 1.006 379 S HN 0.134 nan 8.310 nan 0.000 0.558 380 A N 0.498 122.666 122.820 -1.086 0.000 1.986 380 A HA 0.090 4.409 4.320 -0.000 0.000 0.220 380 A C 1.935 179.209 177.584 -0.517 0.000 1.171 380 A CA 1.675 52.975 52.037 -1.229 0.000 0.640 380 A CB -1.564 16.769 19.000 -1.111 0.000 0.811 380 A HN 1.150 nan 8.150 nan 0.000 0.451 381 G N -0.895 107.710 108.800 -0.325 0.000 3.088 381 G HA2 0.405 4.365 3.960 -0.000 0.000 0.217 381 G HA3 0.405 4.365 3.960 -0.000 0.000 0.217 381 G C 0.708 175.524 174.900 -0.140 0.000 1.159 381 G CA 0.468 45.455 45.100 -0.189 0.000 0.760 381 G HN 0.739 nan 8.290 nan 0.000 0.550 382 G N 0.081 108.797 108.800 -0.139 0.000 2.491 382 G HA2 0.321 4.281 3.960 -0.000 0.000 0.242 382 G HA3 0.321 4.281 3.960 -0.000 0.000 0.242 382 G C 1.268 176.135 174.900 -0.054 0.000 1.266 382 G CA 0.286 45.334 45.100 -0.088 0.000 0.844 382 G HN 0.553 nan 8.290 nan 0.000 0.571 383 V N -0.188 119.694 119.914 -0.053 0.000 2.970 383 V HA 0.073 4.193 4.120 -0.000 0.000 0.260 383 V C 1.849 177.861 176.094 -0.138 0.000 1.100 383 V CA 1.185 63.435 62.300 -0.084 0.000 1.122 383 V CB -0.867 30.896 31.823 -0.099 0.000 0.721 383 V HN 0.518 nan 8.190 nan 0.000 0.483 384 F N 0.856 120.734 119.950 -0.120 0.000 2.243 384 F HA 0.237 4.764 4.527 -0.000 0.000 0.287 384 F C 2.441 178.342 175.800 0.169 0.000 1.067 384 F CA 1.334 59.294 58.000 -0.067 0.000 1.304 384 F CB -0.500 38.344 39.000 -0.260 0.000 1.087 384 F HN 0.155 nan 8.300 nan 0.000 0.513 385 E N 0.785 121.193 120.200 0.347 0.000 2.086 385 E HA -0.276 4.074 4.350 -0.000 0.000 0.200 385 E C 2.046 178.719 176.600 0.123 0.000 1.012 385 E CA 1.979 58.563 56.400 0.308 0.000 0.812 385 E CB -0.368 29.507 29.700 0.292 0.000 0.743 385 E HN 0.407 nan 8.360 nan 0.000 0.453 386 Q N -0.269 119.549 119.800 0.029 0.000 2.082 386 Q HA -0.239 4.101 4.340 -0.000 0.000 0.211 386 Q C 1.821 177.782 176.000 -0.066 0.000 1.002 386 Q CA 1.930 57.709 55.803 -0.039 0.000 0.868 386 Q CB -0.278 28.422 28.738 -0.063 0.000 0.931 386 Q HN 0.408 nan 8.270 nan 0.000 0.414 387 D N 0.029 120.404 120.400 -0.041 0.000 2.183 387 D HA -0.093 4.547 4.640 -0.000 0.000 0.203 387 D C 1.364 177.530 176.300 -0.224 0.000 0.969 387 D CA 0.714 54.645 54.000 -0.115 0.000 0.842 387 D CB -0.246 40.492 40.800 -0.104 0.000 0.957 387 D HN 0.204 nan 8.370 nan 0.000 0.484 388 D N 0.401 120.708 120.400 -0.156 0.000 2.084 388 D HA -0.100 4.540 4.640 -0.000 0.000 0.194 388 D C 2.134 177.724 176.300 -1.184 0.000 0.990 388 D CA 1.411 55.112 54.000 -0.498 0.000 0.826 388 D CB -0.326 40.345 40.800 -0.215 0.000 0.971 388 D HN 0.280 nan 8.370 nan 0.000 0.453 389 G N 0.526 108.857 108.800 -0.783 0.000 2.448 389 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 389 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 389 G C 1.575 176.280 174.900 -0.326 0.000 1.135 389 G CA 0.531 45.273 45.100 -0.595 0.000 0.784 389 G HN 0.191 nan 8.290 nan 0.000 0.543 390 E N 1.305 121.336 120.200 -0.281 0.000 2.072 390 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 390 E C 2.185 178.659 176.600 -0.210 0.000 0.985 390 E CA 1.481 57.772 56.400 -0.183 0.000 0.801 390 E CB -0.442 29.168 29.700 -0.151 0.000 0.750 390 E HN 0.597 nan 8.360 nan 0.000 0.452 391 N N -0.556 117.954 118.700 -0.316 0.000 2.043 391 N HA -0.181 4.558 4.740 -0.000 0.000 0.193 391 N C 1.378 176.767 175.510 -0.200 0.000 1.037 391 N CA 1.501 54.388 53.050 -0.271 0.000 0.851 391 N CB -0.322 37.980 38.487 -0.307 0.000 1.027 391 N HN 0.290 nan 8.380 nan 0.000 0.422 392 W N 0.868 122.001 121.300 -0.277 0.000 2.374 392 W HA 0.000 4.660 4.660 -0.000 0.000 0.288 392 W C 2.026 178.333 176.519 -0.352 0.000 1.218 392 W CA 0.112 57.198 57.345 -0.431 0.000 1.245 392 W CB -1.322 27.979 29.460 -0.265 0.000 1.126 392 W HN -0.053 nan 8.180 nan 0.000 0.545 393 V N 0.685 120.600 119.914 0.002 0.000 2.307 393 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 393 V C 2.356 178.409 176.094 -0.068 0.000 1.045 393 V CA 1.856 64.150 62.300 -0.010 0.000 1.024 393 V CB -0.456 31.371 31.823 0.008 0.000 0.651 393 V HN -0.005 nan 8.190 nan 0.000 0.449 394 E N -0.296 119.844 120.200 -0.101 0.000 2.274 394 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 394 E C 2.074 178.594 176.600 -0.134 0.000 0.996 394 E CA 0.830 57.169 56.400 -0.101 0.000 0.840 394 E CB -0.036 29.604 29.700 -0.100 0.000 0.772 394 E HN 0.595 nan 8.360 nan 0.000 0.491 395 I N 0.630 121.066 120.570 -0.223 0.000 2.193 395 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 395 I C 2.655 178.640 176.117 -0.221 0.000 1.084 395 I CA 0.948 62.063 61.300 -0.308 0.000 1.365 395 I CB -0.280 37.309 38.000 -0.685 0.000 1.064 395 I HN 0.024 nan 8.210 nan 0.000 0.410 396 Q N 1.521 121.194 119.800 -0.213 0.000 2.112 396 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 396 Q C 2.054 178.045 176.000 -0.015 0.000 0.987 396 Q CA 2.082 57.852 55.803 -0.055 0.000 0.858 396 Q CB -0.209 28.524 28.738 -0.008 0.000 0.905 396 Q HN 0.235 nan 8.270 nan 0.000 0.420 397 K N -0.747 119.635 120.400 -0.029 0.000 2.057 397 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 397 K C 1.881 178.477 176.600 -0.008 0.000 1.049 397 K CA 1.869 58.149 56.287 -0.011 0.000 0.931 397 K CB -1.043 31.447 32.500 -0.016 0.000 0.714 397 K HN 0.290 nan 8.250 nan 0.000 0.440 398 G N 0.554 109.338 108.800 -0.027 0.000 2.432 398 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 398 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 398 G C 1.249 176.152 174.900 0.004 0.000 1.135 398 G CA 0.951 46.040 45.100 -0.018 0.000 0.767 398 G HN 0.336 nan 8.290 nan 0.000 0.550 399 L N -0.216 121.017 121.223 0.017 0.000 2.599 399 L HA 0.203 4.543 4.340 -0.000 0.000 0.230 399 L C 2.658 179.563 176.870 0.058 0.000 1.141 399 L CA -0.112 54.758 54.840 0.049 0.000 0.877 399 L CB -0.029 42.085 42.059 0.091 0.000 1.009 399 L HN 0.121 nan 8.230 nan 0.000 0.447 400 R N 0.534 121.063 120.500 0.048 0.000 2.189 400 R HA 0.023 4.363 4.340 -0.000 0.000 0.218 400 R C 1.238 177.579 176.300 0.068 0.000 1.074 400 R CA 0.545 56.679 56.100 0.056 0.000 0.991 400 R CB -0.223 30.103 30.300 0.043 0.000 0.883 400 R HN 0.317 nan 8.270 nan 0.000 0.457 401 G N -0.547 108.289 108.800 0.060 0.000 2.432 401 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.257 401 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.257 401 G C 0.014 174.974 174.900 0.100 0.000 1.238 401 G CA -0.463 44.684 45.100 0.079 0.000 0.838 401 G HN 0.155 nan 8.290 nan 0.000 0.547 402 Y N 1.928 122.245 120.300 0.027 0.000 2.097 402 Y HA -0.167 4.382 4.550 -0.001 0.000 0.282 402 Y C 2.474 178.392 175.900 0.029 0.000 1.152 402 Y CA 2.106 60.223 58.100 0.030 0.000 1.136 402 Y CB 0.205 38.679 38.460 0.023 0.000 0.975 402 Y HN 0.383 nan 8.280 nan 0.000 0.498 403 K N 0.415 120.776 120.400 -0.064 0.000 2.211 403 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 403 K C 2.286 178.812 176.600 -0.125 0.000 1.050 403 K CA 0.991 57.191 56.287 -0.145 0.000 0.945 403 K CB -0.842 31.670 32.500 0.021 0.000 0.732 403 K HN 0.470 nan 8.250 nan 0.000 0.451 404 A N 1.554 124.337 122.820 -0.062 0.000 2.019 404 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 404 A C 1.769 179.324 177.584 -0.049 0.000 1.164 404 A CA 1.331 53.345 52.037 -0.038 0.000 0.644 404 A CB -0.178 18.818 19.000 -0.007 0.000 0.805 404 A HN 0.220 nan 8.150 nan 0.000 0.449 405 K N 0.068 120.413 120.400 -0.091 0.000 2.417 405 K HA 0.038 4.358 4.320 -0.000 0.000 0.196 405 K C 1.653 178.167 176.600 -0.144 0.000 1.023 405 K CA 0.701 56.940 56.287 -0.079 0.000 1.122 405 K CB 0.138 32.609 32.500 -0.049 0.000 0.850 405 K HN 0.625 nan 8.250 nan 0.000 0.521 406 S N -0.396 115.183 115.700 -0.202 0.000 2.483 406 S HA 0.056 4.525 4.470 -0.000 0.000 0.221 406 S C 0.712 175.247 174.600 -0.109 0.000 1.030 406 S CA -0.192 57.873 58.200 -0.225 0.000 0.925 406 S CB 0.286 63.289 63.200 -0.327 0.000 0.795 406 S HN 0.122 nan 8.310 nan 0.000 0.511 407 Q N 2.028 121.783 119.800 -0.075 0.000 2.345 407 Q HA 0.509 4.849 4.340 -0.000 0.000 0.268 407 Q C -2.826 173.154 176.000 -0.034 0.000 1.054 407 Q CA -2.802 52.974 55.803 -0.045 0.000 0.835 407 Q CB 1.770 30.488 28.738 -0.035 0.000 1.339 407 Q HN 0.261 nan 8.270 nan 0.000 0.447 408 P HA -0.008 nan 4.420 nan 0.000 0.266 408 P C -0.753 176.530 177.300 -0.028 0.000 1.195 408 P CA 0.325 63.405 63.100 -0.034 0.000 0.768 408 P CB 0.630 32.312 31.700 -0.031 0.000 0.838 409 L N 2.535 123.737 121.223 -0.035 0.000 2.350 409 L HA 0.251 4.591 4.340 -0.000 0.000 0.275 409 L C 1.144 177.995 176.870 -0.033 0.000 1.099 409 L CA -0.571 54.256 54.840 -0.022 0.000 0.808 409 L CB 0.183 42.239 42.059 -0.005 0.000 1.149 409 L HN 0.385 nan 8.230 nan 0.000 0.442 410 N N 1.689 120.382 118.700 -0.012 0.000 2.420 410 N HA 0.329 5.069 4.740 -0.000 0.000 0.262 410 N C -0.243 175.263 175.510 -0.008 0.000 1.144 410 N CA 0.042 53.087 53.050 -0.008 0.000 0.952 410 N CB 0.842 39.334 38.487 0.008 0.000 1.081 410 N HN 0.703 nan 8.380 nan 0.000 0.480 411 A N 3.580 126.386 122.820 -0.022 0.000 2.959 411 A HA 0.178 4.498 4.320 -0.000 0.000 0.280 411 A C 0.163 177.739 177.584 -0.014 0.000 0.953 411 A CA -0.448 51.579 52.037 -0.016 0.000 1.047 411 A CB 0.136 19.112 19.000 -0.041 0.000 1.147 411 A HN 0.817 nan 8.150 nan 0.000 0.489 412 Q N -0.357 119.435 119.800 -0.013 0.000 2.219 412 Q HA 0.296 4.635 4.340 -0.000 0.000 0.209 412 Q C 0.348 176.335 176.000 -0.022 0.000 0.854 412 Q CA -0.092 55.701 55.803 -0.017 0.000 0.960 412 Q CB 0.418 29.148 28.738 -0.014 0.000 1.116 412 Q HN 0.747 nan 8.270 nan 0.000 0.500 413 M N 0.674 120.256 119.600 -0.030 0.000 2.217 413 M HA 0.158 4.638 4.480 -0.000 0.000 0.352 413 M C 0.586 176.865 176.300 -0.035 0.000 1.376 413 M CA 1.105 56.374 55.300 -0.051 0.000 1.107 413 M CB 0.317 32.853 32.600 -0.107 0.000 1.723 413 M HN 0.485 nan 8.290 nan 0.000 0.461 414 G N 3.960 112.748 108.800 -0.019 0.000 2.143 414 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 414 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 414 G C -0.330 174.563 174.900 -0.010 0.000 0.991 414 G CA -0.210 44.888 45.100 -0.002 0.000 0.689 414 G HN 0.626 nan 8.290 nan 0.000 0.522 415 L N 1.112 122.326 121.223 -0.015 0.000 2.597 415 L HA 0.494 4.834 4.340 -0.000 0.000 0.271 415 L C 1.587 178.449 176.870 -0.013 0.000 1.157 415 L CA 1.579 56.408 54.840 -0.018 0.000 0.928 415 L CB -0.101 41.947 42.059 -0.018 0.000 1.216 415 L HN 1.510 nan 8.230 nan 0.000 0.481 416 G N 4.119 112.910 108.800 -0.015 0.000 2.147 416 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.244 416 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.244 416 G C 1.137 176.037 174.900 0.001 0.000 1.005 416 G CA 0.539 45.633 45.100 -0.009 0.000 0.713 416 G HN 0.643 nan 8.290 nan 0.000 0.515 417 R N -0.328 120.174 120.500 0.004 0.000 2.335 417 R HA 0.209 4.549 4.340 -0.000 0.000 0.210 417 R C 0.767 177.084 176.300 0.029 0.000 0.892 417 R CA 0.277 56.387 56.100 0.016 0.000 1.048 417 R CB 0.410 30.720 30.300 0.017 0.000 1.067 417 R HN 0.316 nan 8.270 nan 0.000 0.524 418 S N 2.231 117.941 115.700 0.018 0.000 2.528 418 S HA 0.078 4.548 4.470 -0.000 0.000 0.277 418 S C -0.103 174.525 174.600 0.046 0.000 1.297 418 S CA -0.232 57.985 58.200 0.027 0.000 1.052 418 S CB 0.971 64.169 63.200 -0.003 0.000 0.917 418 S HN 0.186 nan 8.310 nan 0.000 0.492 419 Q N 0.533 120.382 119.800 0.082 0.000 2.413 419 Q HA 0.596 4.936 4.340 -0.000 0.000 0.276 419 Q C 0.074 176.153 176.000 0.131 0.000 1.099 419 Q CA -1.041 54.818 55.803 0.094 0.000 0.814 419 Q CB 0.806 29.602 28.738 0.097 0.000 1.379 419 Q HN 0.473 nan 8.270 nan 0.000 0.436 420 T N -2.849 111.776 114.554 0.119 0.000 3.188 420 T HA 0.259 4.609 4.350 -0.000 0.000 0.250 420 T C 0.889 175.683 174.700 0.156 0.000 1.077 420 T CA 0.155 62.341 62.100 0.145 0.000 0.967 420 T CB -0.017 68.920 68.868 0.115 0.000 1.006 420 T HN 0.769 nan 8.240 nan 0.000 0.552 421 G N 0.329 109.221 108.800 0.152 0.000 3.605 421 G HA2 0.197 4.157 3.960 -0.000 0.000 0.277 421 G HA3 0.197 4.157 3.960 -0.000 0.000 0.277 421 G C -0.166 174.818 174.900 0.141 0.000 1.093 421 G CA -0.612 44.563 45.100 0.124 0.000 0.821 421 G HN 0.635 nan 8.290 nan 0.000 0.532 422 H N 1.839 120.985 119.070 0.128 0.000 2.848 422 H HA 0.228 4.783 4.556 -0.000 0.000 0.317 422 H C -0.539 174.846 175.328 0.095 0.000 1.046 422 H CA -0.987 55.149 56.048 0.146 0.000 1.470 422 H CB 1.761 31.674 29.762 0.252 0.000 1.483 422 H HN -0.003 nan 8.280 nan 0.000 0.548 423 P HA -0.153 nan 4.420 nan 0.000 0.218 423 P C 0.252 177.491 177.300 -0.101 0.000 1.148 423 P CA 1.243 64.242 63.100 -0.168 0.000 0.822 423 P CB 0.583 32.137 31.700 -0.243 0.000 0.784 424 D N -1.818 118.573 120.400 -0.014 0.000 2.423 424 D HA 0.141 4.781 4.640 -0.000 0.000 0.212 424 D C 0.172 176.117 176.300 -0.592 0.000 1.060 424 D CA 0.500 54.291 54.000 -0.349 0.000 0.872 424 D CB 0.296 40.735 40.800 -0.602 0.000 1.012 424 D HN 0.218 nan 8.370 nan 0.000 0.503 425 F N 1.289 121.478 119.950 0.399 0.000 2.561 425 F HA 0.360 4.886 4.527 -0.000 0.000 0.313 425 F C -2.309 173.635 175.800 0.239 0.000 1.126 425 F CA -2.282 55.848 58.000 0.217 0.000 0.918 425 F CB 2.287 41.499 39.000 0.353 0.000 1.199 425 F HN -0.320 nan 8.300 nan 0.000 0.444 426 P HA 0.538 nan 4.420 nan 0.000 0.284 426 P C 0.175 177.710 177.300 0.391 0.000 1.253 426 P CA 0.155 63.394 63.100 0.232 0.000 0.800 426 P CB 1.747 33.477 31.700 0.050 0.000 0.961 427 G N 2.471 111.488 108.800 0.362 0.000 2.447 427 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 427 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 427 G C -0.806 174.303 174.900 0.349 0.000 1.261 427 G CA -0.723 44.636 45.100 0.433 0.000 1.000 427 G HN 0.677 nan 8.290 nan 0.000 0.515 428 N N 0.355 119.220 118.700 0.274 0.000 2.448 428 N HA 0.471 5.211 4.740 -0.000 0.000 0.250 428 N C -0.148 175.441 175.510 0.131 0.000 1.136 428 N CA 0.090 53.221 53.050 0.136 0.000 0.953 428 N CB 0.617 39.111 38.487 0.013 0.000 1.251 428 N HN 0.695 nan 8.380 nan 0.000 0.502 429 V N 1.782 121.795 119.914 0.165 0.000 2.513 429 V HA 0.839 4.959 4.120 -0.000 0.000 0.299 429 V C 0.977 177.092 176.094 0.035 0.000 1.035 429 V CA -0.606 61.761 62.300 0.111 0.000 0.889 429 V CB 1.318 33.240 31.823 0.165 0.000 0.988 429 V HN 0.651 nan 8.190 nan 0.000 0.440 430 G N 1.777 110.543 108.800 -0.056 0.000 3.247 430 G HA2 0.483 4.443 3.960 -0.000 0.000 0.226 430 G HA3 0.483 4.443 3.960 -0.000 0.000 0.226 430 G C -1.596 173.264 174.900 -0.067 0.000 1.220 430 G CA -0.563 44.522 45.100 -0.025 0.000 0.875 430 G HN 0.419 nan 8.290 nan 0.000 0.606 431 Y N -0.434 119.767 120.300 -0.166 0.000 2.299 431 Y HA 0.386 4.936 4.550 -0.001 0.000 0.335 431 Y C 1.576 177.278 175.900 -0.330 0.000 1.287 431 Y CA -0.106 57.869 58.100 -0.208 0.000 1.424 431 Y CB 1.683 40.078 38.460 -0.108 0.000 1.326 431 Y HN 0.248 nan 8.280 nan 0.000 0.567 432 V N 4.089 123.302 119.914 -1.169 0.000 2.548 432 V HA -0.169 3.951 4.120 -0.000 0.000 0.249 432 V C -0.291 175.231 176.094 -0.954 0.000 1.055 432 V CA 1.267 62.880 62.300 -1.145 0.000 1.065 432 V CB -0.644 30.424 31.823 -1.259 0.000 0.681 432 V HN 0.620 nan 8.190 nan 0.000 0.462 433 Y N 1.340 121.144 120.300 -0.827 0.000 2.650 433 Y HA 0.731 5.281 4.550 -0.000 0.000 0.343 433 Y C 0.281 176.037 175.900 -0.239 0.000 1.078 433 Y CA -0.430 57.439 58.100 -0.385 0.000 1.356 433 Y CB -0.053 38.260 38.460 -0.245 0.000 1.204 433 Y HN 0.267 nan 8.280 nan 0.000 0.508 434 A N 1.734 124.505 122.820 -0.081 0.000 2.610 434 A HA 0.722 5.041 4.320 -0.000 0.000 0.291 434 A C -0.296 177.261 177.584 -0.045 0.000 1.086 434 A CA -0.913 51.085 52.037 -0.064 0.000 0.677 434 A CB 1.239 20.200 19.000 -0.064 0.000 1.278 434 A HN 0.564 nan 8.150 nan 0.000 0.414 435 E N -0.280 119.901 120.200 -0.033 0.000 2.789 435 E HA 0.116 4.465 4.350 -0.000 0.000 0.208 435 E C 0.559 177.152 176.600 -0.012 0.000 0.988 435 E CA -0.086 56.313 56.400 -0.002 0.000 1.092 435 E CB 0.846 30.555 29.700 0.015 0.000 1.066 435 E HN 0.672 nan 8.360 nan 0.000 0.465 436 E N 1.177 121.350 120.200 -0.044 0.000 2.047 436 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 436 E C 1.912 178.459 176.600 -0.088 0.000 0.987 436 E CA 1.538 57.898 56.400 -0.066 0.000 0.799 436 E CB -0.035 29.616 29.700 -0.082 0.000 0.752 436 E HN 0.285 nan 8.360 nan 0.000 0.449 437 A N 0.831 123.591 122.820 -0.101 0.000 1.908 437 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 437 A C 2.428 179.967 177.584 -0.075 0.000 1.181 437 A CA 2.299 54.260 52.037 -0.126 0.000 0.627 437 A CB -1.077 17.865 19.000 -0.096 0.000 0.818 437 A HN 0.386 nan 8.150 nan 0.000 0.445 438 A N -0.344 122.473 122.820 -0.005 0.000 1.873 438 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 438 A C 2.223 179.895 177.584 0.146 0.000 1.186 438 A CA 1.458 53.538 52.037 0.073 0.000 0.616 438 A CB -0.502 18.587 19.000 0.150 0.000 0.823 438 A HN 0.543 nan 8.150 nan 0.000 0.442 439 R N -0.912 119.639 120.500 0.086 0.000 2.103 439 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 439 R C 2.290 178.609 176.300 0.033 0.000 1.142 439 R CA 1.323 57.464 56.100 0.068 0.000 0.960 439 R CB -0.639 29.658 30.300 -0.004 0.000 0.858 439 R HN 0.548 nan 8.270 nan 0.000 0.439 440 G N 0.360 109.126 108.800 -0.056 0.000 2.421 440 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.217 440 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.217 440 G C 1.367 176.157 174.900 -0.183 0.000 1.143 440 G CA 0.160 45.184 45.100 -0.127 0.000 0.784 440 G HN 0.172 nan 8.290 nan 0.000 0.541 441 M N -0.834 118.653 119.600 -0.187 0.000 2.200 441 M HA 0.060 4.540 4.480 -0.000 0.000 0.265 441 M C 2.062 178.179 176.300 -0.305 0.000 1.066 441 M CA 1.212 56.331 55.300 -0.302 0.000 1.127 441 M CB 0.032 32.470 32.600 -0.271 0.000 1.379 441 M HN 0.371 nan 8.290 nan 0.000 0.420 442 Y N -1.954 118.315 120.300 -0.052 0.000 2.519 442 Y HA -0.152 4.398 4.550 -0.001 0.000 0.287 442 Y C 2.260 178.200 175.900 0.067 0.000 1.128 442 Y CA 1.010 59.108 58.100 -0.003 0.000 1.282 442 Y CB -0.209 38.199 38.460 -0.086 0.000 1.027 442 Y HN 0.395 nan 8.280 nan 0.000 0.551 443 H N -1.444 117.645 119.070 0.032 0.000 2.372 443 H HA -0.129 4.427 4.556 -0.001 0.000 0.301 443 H C 2.112 177.359 175.328 -0.134 0.000 1.065 443 H CA 1.979 58.005 56.048 -0.037 0.000 1.364 443 H CB -0.046 29.675 29.762 -0.068 0.000 1.406 443 H HN 0.296 nan 8.280 nan 0.000 0.521 444 H N -1.271 117.590 119.070 -0.347 0.000 2.428 444 H HA -0.101 4.455 4.556 -0.001 0.000 0.296 444 H C 1.917 176.920 175.328 -0.541 0.000 1.062 444 H CA 1.611 57.291 56.048 -0.612 0.000 1.350 444 H CB -0.411 28.774 29.762 -0.961 0.000 1.403 444 H HN 0.539 nan 8.280 nan 0.000 0.533 445 W N 0.618 121.577 121.300 -0.569 0.000 2.333 445 W HA -0.271 4.389 4.660 -0.000 0.000 0.316 445 W C 2.369 178.745 176.519 -0.238 0.000 1.215 445 W CA 2.093 59.313 57.345 -0.209 0.000 1.278 445 W CB -0.420 29.048 29.460 0.013 0.000 1.154 445 W HN 0.223 nan 8.180 nan 0.000 0.486 446 M N 1.083 120.539 119.600 -0.240 0.000 2.080 446 M HA -0.232 4.248 4.480 -0.000 0.000 0.260 446 M C 1.993 177.980 176.300 -0.520 0.000 1.068 446 M CA 2.024 57.058 55.300 -0.444 0.000 1.109 446 M CB -0.848 31.633 32.600 -0.199 0.000 1.342 446 M HN 0.125 nan 8.290 nan 0.000 0.405 447 R N -0.390 119.787 120.500 -0.538 0.000 2.091 447 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 447 R C 2.280 178.289 176.300 -0.485 0.000 1.136 447 R CA 1.848 57.659 56.100 -0.483 0.000 0.959 447 R CB -0.398 29.622 30.300 -0.466 0.000 0.856 447 R HN 0.490 nan 8.270 nan 0.000 0.437 448 M N -0.319 118.914 119.600 -0.611 0.000 2.159 448 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 448 M C 2.164 178.181 176.300 -0.472 0.000 1.063 448 M CA 1.386 56.373 55.300 -0.522 0.000 1.110 448 M CB -0.078 32.258 32.600 -0.440 0.000 1.374 448 M HN 0.171 nan 8.290 nan 0.000 0.411 449 M N -0.800 118.458 119.600 -0.571 0.000 2.334 449 M HA -0.037 4.442 4.480 -0.000 0.000 0.266 449 M C 2.102 178.175 176.300 -0.378 0.000 1.082 449 M CA 1.348 56.326 55.300 -0.536 0.000 1.141 449 M CB -0.631 31.476 32.600 -0.822 0.000 1.380 449 M HN 0.292 nan 8.290 nan 0.000 0.440 450 S N -1.021 114.468 115.700 -0.352 0.000 2.524 450 S HA 0.161 4.631 4.470 -0.000 0.000 0.215 450 S C 0.343 174.821 174.600 -0.202 0.000 0.986 450 S CA -0.380 57.677 58.200 -0.239 0.000 0.911 450 S CB 0.046 63.116 63.200 -0.216 0.000 0.805 450 S HN 0.418 nan 8.310 nan 0.000 0.501 451 E N 2.664 122.717 120.200 -0.244 0.000 2.183 451 E HA 0.251 4.601 4.350 -0.000 0.000 0.250 451 E C -2.175 174.267 176.600 -0.263 0.000 0.901 451 E CA -2.199 54.073 56.400 -0.213 0.000 0.741 451 E CB 1.579 31.164 29.700 -0.191 0.000 1.182 451 E HN 0.231 nan 8.360 nan 0.000 0.425 452 P HA -0.073 nan 4.420 nan 0.000 0.226 452 P C 0.327 177.476 177.300 -0.251 0.000 1.153 452 P CA 0.550 63.519 63.100 -0.218 0.000 0.777 452 P CB 0.555 32.173 31.700 -0.137 0.000 0.794 453 S N -1.524 114.049 115.700 -0.211 0.000 2.503 453 S HA 0.307 4.776 4.470 -0.000 0.000 0.301 453 S C 0.139 174.662 174.600 -0.129 0.000 1.087 453 S CA -0.703 57.409 58.200 -0.147 0.000 1.042 453 S CB 0.480 63.658 63.200 -0.037 0.000 1.043 453 S HN 0.010 nan 8.310 nan 0.000 0.489 454 W N 2.581 123.904 121.300 0.039 0.000 2.465 454 W HA -0.015 4.644 4.660 -0.001 0.000 0.268 454 W C 2.327 178.870 176.519 0.041 0.000 1.242 454 W CA 0.609 57.989 57.345 0.057 0.000 1.248 454 W CB -0.072 29.424 29.460 0.061 0.000 1.118 454 W HN 0.885 nan 8.180 nan 0.000 0.587 455 A N 0.163 123.122 122.820 0.231 0.000 1.940 455 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 455 A C 1.973 179.627 177.584 0.115 0.000 1.176 455 A CA 2.645 54.767 52.037 0.142 0.000 0.631 455 A CB -1.269 17.784 19.000 0.090 0.000 0.814 455 A HN 0.336 nan 8.150 nan 0.000 0.446 456 T N -3.474 111.140 114.554 0.101 0.000 3.031 456 T HA 0.179 4.529 4.350 -0.000 0.000 0.254 456 T C 1.836 176.626 174.700 0.151 0.000 1.060 456 T CA 0.847 63.001 62.100 0.090 0.000 1.135 456 T CB -0.262 68.630 68.868 0.040 0.000 0.896 456 T HN 0.227 nan 8.240 nan 0.000 0.472 457 L N 1.093 122.435 121.223 0.198 0.000 2.179 457 L HA 0.188 4.528 4.340 -0.000 0.000 0.208 457 L C 1.289 178.515 176.870 0.594 0.000 1.096 457 L CA 0.442 55.481 54.840 0.332 0.000 0.779 457 L CB -0.233 41.889 42.059 0.105 0.000 0.922 457 L HN 0.429 nan 8.230 nan 0.000 0.443 458 K N 1.245 121.912 120.400 0.445 0.000 2.414 458 K HA 0.147 4.467 4.320 -0.000 0.000 0.272 458 K C -2.165 174.217 176.600 -0.364 0.000 0.993 458 K CA -1.459 54.860 56.287 0.052 0.000 0.964 458 K CB -0.516 31.994 32.500 0.016 0.000 0.925 458 K HN -0.118 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 62.430 63.100 -1.117 0.000 0.800 459 P CB 0.000 31.229 31.700 -0.785 0.000 0.726