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 2xsh_1_G 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 0.000 175.408 175.510 -0.170 0.000 1.280 18 N CA 0.000 52.976 53.050 -0.124 0.000 0.885 18 N CB 0.000 38.472 38.487 -0.026 0.000 1.341 19 W N 2.531 123.823 121.300 -0.013 0.000 2.585 19 W HA 0.233 4.892 4.660 -0.001 0.000 0.337 19 W C 0.851 177.348 176.519 -0.037 0.000 1.226 19 W CA -0.249 57.083 57.345 -0.022 0.000 1.463 19 W CB 0.293 29.738 29.460 -0.025 0.000 1.458 19 W HN 0.398 nan 8.180 nan 0.000 0.458 20 T N 1.233 115.874 114.554 0.145 0.000 2.904 20 T HA 0.185 4.535 4.350 -0.001 0.000 0.290 20 T C -1.684 173.073 174.700 0.094 0.000 1.018 20 T CA -1.690 60.458 62.100 0.080 0.000 1.075 20 T CB 1.622 70.507 68.868 0.028 0.000 0.986 20 T HN 0.093 nan 8.240 nan 0.000 0.523 21 P HA -0.081 nan 4.420 nan 0.000 0.218 21 P C 1.155 178.460 177.300 0.008 0.000 1.146 21 P CA 0.946 64.045 63.100 -0.002 0.000 0.813 21 P CB 0.098 31.780 31.700 -0.030 0.000 0.778 22 E N -0.410 119.804 120.200 0.023 0.000 2.047 22 E HA -0.106 4.244 4.350 -0.001 0.000 0.191 22 E C 2.177 178.811 176.600 0.057 0.000 0.987 22 E CA 1.469 57.884 56.400 0.026 0.000 0.799 22 E CB -1.145 28.566 29.700 0.018 0.000 0.752 22 E HN 0.126 nan 8.360 nan 0.000 0.449 23 A N 0.627 123.508 122.820 0.102 0.000 1.902 23 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 23 A C 2.260 179.989 177.584 0.241 0.000 1.181 23 A CA 1.251 53.401 52.037 0.187 0.000 0.623 23 A CB -0.700 18.438 19.000 0.230 0.000 0.818 23 A HN 0.198 nan 8.150 nan 0.000 0.443 24 I N -0.867 119.819 120.570 0.194 0.000 2.226 24 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 24 I C 2.731 178.846 176.117 -0.002 0.000 1.100 24 I CA 1.304 62.630 61.300 0.042 0.000 1.374 24 I CB -0.328 37.624 38.000 -0.080 0.000 1.057 24 I HN 0.289 nan 8.210 nan 0.000 0.413 25 R N 0.507 121.001 120.500 -0.011 0.000 2.127 25 R HA -0.129 4.210 4.340 -0.001 0.000 0.238 25 R C 2.185 178.487 176.300 0.004 0.000 1.134 25 R CA 1.405 57.487 56.100 -0.030 0.000 0.975 25 R CB -0.621 29.661 30.300 -0.031 0.000 0.865 25 R HN 0.449 nan 8.270 nan 0.000 0.447 26 G N 0.267 109.089 108.800 0.035 0.000 2.848 26 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.208 26 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.208 26 G C 1.261 176.181 174.900 0.033 0.000 1.152 26 G CA -0.070 45.054 45.100 0.039 0.000 0.789 26 G HN 0.152 nan 8.290 nan 0.000 0.531 27 L N -0.229 121.014 121.223 0.034 0.000 2.395 27 L HA 0.187 4.526 4.340 -0.001 0.000 0.218 27 L C 0.111 176.936 176.870 -0.075 0.000 1.130 27 L CA 0.233 55.066 54.840 -0.011 0.000 0.826 27 L CB 0.254 42.316 42.059 0.006 0.000 0.941 27 L HN -0.050 nan 8.230 nan 0.000 0.451 28 V N -0.444 119.453 119.914 -0.029 0.000 2.612 28 V HA 0.280 4.399 4.120 -0.001 0.000 0.301 28 V C -1.470 174.631 176.094 0.012 0.000 1.059 28 V CA -0.650 61.628 62.300 -0.038 0.000 0.886 28 V CB 2.246 34.077 31.823 0.014 0.000 1.007 28 V HN -0.059 nan 8.190 nan 0.000 0.426 29 D N 3.148 123.552 120.400 0.007 0.000 2.375 29 D HA 0.287 4.927 4.640 -0.001 0.000 0.259 29 D C 1.000 177.319 176.300 0.031 0.000 1.235 29 D CA -0.409 53.609 54.000 0.032 0.000 0.924 29 D CB 1.727 42.534 40.800 0.011 0.000 1.143 29 D HN 0.652 nan 8.370 nan 0.000 0.529 30 Q N 1.748 121.587 119.800 0.064 0.000 2.291 30 Q HA -0.103 4.237 4.340 -0.001 0.000 0.205 30 Q C 0.742 176.737 176.000 -0.009 0.000 0.970 30 Q CA 0.934 56.751 55.803 0.023 0.000 0.876 30 Q CB 0.199 28.936 28.738 -0.002 0.000 0.935 30 Q HN 0.278 nan 8.270 nan 0.000 0.455 31 E N 1.774 121.973 120.200 -0.002 0.000 2.072 31 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 31 E C 1.563 178.158 176.600 -0.009 0.000 0.985 31 E CA 1.181 57.574 56.400 -0.011 0.000 0.801 31 E CB 0.051 29.750 29.700 -0.002 0.000 0.750 31 E HN 0.518 nan 8.360 nan 0.000 0.452 32 K N -0.759 119.638 120.400 -0.005 0.000 2.356 32 K HA 0.129 4.448 4.320 -0.001 0.000 0.195 32 K C 0.638 177.231 176.600 -0.012 0.000 1.037 32 K CA 0.531 56.813 56.287 -0.008 0.000 1.014 32 K CB 0.710 33.206 32.500 -0.007 0.000 0.815 32 K HN 0.177 nan 8.250 nan 0.000 0.507 33 G N 2.218 111.012 108.800 -0.011 0.000 2.341 33 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.278 33 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.278 33 G C -0.483 174.403 174.900 -0.022 0.000 1.111 33 G CA -0.174 44.918 45.100 -0.013 0.000 0.982 33 G HN 0.111 nan 8.290 nan 0.000 0.502 34 L N -0.593 120.611 121.223 -0.032 0.000 2.401 34 L HA 0.791 5.130 4.340 -0.001 0.000 0.266 34 L C 0.242 177.055 176.870 -0.095 0.000 0.991 34 L CA -1.163 53.646 54.840 -0.051 0.000 0.818 34 L CB 2.164 44.199 42.059 -0.039 0.000 1.321 34 L HN 0.104 nan 8.230 nan 0.000 0.413 35 L N 1.420 122.564 121.223 -0.133 0.000 2.362 35 L HA 0.468 4.807 4.340 -0.001 0.000 0.275 35 L C -0.745 176.005 176.870 -0.201 0.000 0.998 35 L CA -0.639 54.055 54.840 -0.243 0.000 0.820 35 L CB 2.218 44.050 42.059 -0.379 0.000 1.270 35 L HN 0.509 nan 8.230 nan 0.000 0.415 36 D N 4.291 124.551 120.400 -0.233 0.000 2.325 36 D HA 0.167 4.807 4.640 -0.001 0.000 0.251 36 D C -1.791 174.374 176.300 -0.225 0.000 1.196 36 D CA -1.677 52.223 54.000 -0.167 0.000 0.866 36 D CB 1.908 42.642 40.800 -0.111 0.000 1.101 36 D HN 0.223 nan 8.370 nan 0.000 0.476 37 P HA 0.004 nan 4.420 nan 0.000 0.231 37 P C 1.083 178.363 177.300 -0.035 0.000 1.158 37 P CA 0.509 63.601 63.100 -0.013 0.000 0.763 37 P CB 0.262 31.991 31.700 0.049 0.000 0.805 38 R N 0.041 120.498 120.500 -0.072 0.000 2.148 38 R HA -0.035 4.304 4.340 -0.001 0.000 0.227 38 R C 2.296 178.516 176.300 -0.133 0.000 1.103 38 R CA 0.982 57.070 56.100 -0.019 0.000 0.983 38 R CB -0.868 29.489 30.300 0.094 0.000 0.874 38 R HN 0.335 nan 8.270 nan 0.000 0.451 39 I N -2.258 118.089 120.570 -0.370 0.000 2.335 39 I HA -0.270 3.899 4.170 -0.001 0.000 0.251 39 I C 1.090 176.866 176.117 -0.568 0.000 1.129 39 I CA 1.600 62.552 61.300 -0.581 0.000 1.402 39 I CB -0.431 36.908 38.000 -1.101 0.000 1.069 39 I HN 0.058 nan 8.210 nan 0.000 0.424 40 Y N 0.995 121.068 120.300 -0.379 0.000 2.511 40 Y HA 0.368 4.917 4.550 -0.001 0.000 0.279 40 Y C 2.342 178.147 175.900 -0.158 0.000 1.157 40 Y CA 0.280 58.141 58.100 -0.398 0.000 1.300 40 Y CB 0.102 38.266 38.460 -0.493 0.000 1.052 40 Y HN 0.287 nan 8.280 nan 0.000 0.529 41 A N -1.129 121.720 122.820 0.048 0.000 2.140 41 A HA 0.099 4.418 4.320 -0.001 0.000 0.199 41 A C -0.204 177.432 177.584 0.087 0.000 1.416 41 A CA -0.213 51.871 52.037 0.078 0.000 1.018 41 A CB 0.003 19.061 19.000 0.097 0.000 1.117 41 A HN 0.179 nan 8.150 nan 0.000 0.480 42 D N -0.013 120.445 120.400 0.097 0.000 2.417 42 D HA 0.270 4.910 4.640 -0.001 0.000 0.250 42 D C 1.133 177.543 176.300 0.184 0.000 1.166 42 D CA 0.144 54.242 54.000 0.162 0.000 0.881 42 D CB 1.094 42.029 40.800 0.225 0.000 1.164 42 D HN 0.237 nan 8.370 nan 0.000 0.467 43 Q N 2.044 121.956 119.800 0.187 0.000 2.084 43 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 43 Q C 1.558 177.709 176.000 0.252 0.000 0.978 43 Q CA 1.780 57.702 55.803 0.198 0.000 0.844 43 Q CB -0.085 28.741 28.738 0.147 0.000 0.898 43 Q HN 0.520 nan 8.270 nan 0.000 0.426 44 S N 0.224 116.089 115.700 0.276 0.000 2.368 44 S HA -0.117 4.352 4.470 -0.001 0.000 0.225 44 S C 1.857 176.582 174.600 0.208 0.000 1.030 44 S CA 1.324 59.711 58.200 0.311 0.000 0.999 44 S CB -0.396 63.110 63.200 0.509 0.000 0.844 44 S HN 0.386 nan 8.310 nan 0.000 0.459 45 L N -0.175 121.099 121.223 0.086 0.000 2.131 45 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 45 L C 2.400 179.316 176.870 0.078 0.000 1.092 45 L CA 1.384 56.145 54.840 -0.132 0.000 0.759 45 L CB -0.520 41.383 42.059 -0.258 0.000 0.903 45 L HN 0.325 nan 8.230 nan 0.000 0.435 46 Y N 1.123 121.481 120.300 0.097 0.000 2.200 46 Y HA -0.245 4.304 4.550 -0.001 0.000 0.290 46 Y C 2.420 178.412 175.900 0.153 0.000 1.137 46 Y CA 1.719 59.924 58.100 0.175 0.000 1.163 46 Y CB -0.070 38.488 38.460 0.163 0.000 0.988 46 Y HN 0.175 nan 8.280 nan 0.000 0.518 47 E N -0.237 120.022 120.200 0.097 0.000 2.150 47 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 47 E C 2.137 178.704 176.600 -0.055 0.000 0.985 47 E CA 0.904 57.306 56.400 0.003 0.000 0.814 47 E CB -0.119 29.648 29.700 0.112 0.000 0.752 47 E HN 0.390 nan 8.360 nan 0.000 0.466 48 L N 1.093 122.297 121.223 -0.033 0.000 2.093 48 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 48 L C 2.178 178.976 176.870 -0.121 0.000 1.085 48 L CA 1.607 56.400 54.840 -0.079 0.000 0.755 48 L CB -0.767 41.228 42.059 -0.107 0.000 0.904 48 L HN 0.226 nan 8.230 nan 0.000 0.435 49 E N -0.063 120.077 120.200 -0.099 0.000 2.085 49 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 49 E C 2.373 178.983 176.600 0.017 0.000 0.994 49 E CA 0.892 57.274 56.400 -0.030 0.000 0.801 49 E CB -0.045 29.782 29.700 0.212 0.000 0.743 49 E HN 0.436 nan 8.360 nan 0.000 0.453 50 L N 0.641 121.821 121.223 -0.073 0.000 2.079 50 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 50 L C 2.635 179.510 176.870 0.008 0.000 1.081 50 L CA 1.326 56.154 54.840 -0.020 0.000 0.752 50 L CB -0.393 41.562 42.059 -0.173 0.000 0.896 50 L HN 0.244 nan 8.230 nan 0.000 0.433 51 E N -0.028 120.145 120.200 -0.045 0.000 2.042 51 E HA -0.134 4.216 4.350 -0.001 0.000 0.189 51 E C 2.374 178.938 176.600 -0.059 0.000 0.974 51 E CA 0.424 56.794 56.400 -0.049 0.000 0.806 51 E CB 0.208 29.870 29.700 -0.064 0.000 0.769 51 E HN 0.276 nan 8.360 nan 0.000 0.451 52 R N 0.121 120.554 120.500 -0.113 0.000 2.127 52 R HA 0.037 4.376 4.340 -0.001 0.000 0.217 52 R C 2.213 178.403 176.300 -0.184 0.000 1.074 52 R CA 0.742 56.736 56.100 -0.178 0.000 0.991 52 R CB 0.186 30.333 30.300 -0.255 0.000 0.895 52 R HN 0.192 nan 8.270 nan 0.000 0.450 53 V N -0.535 119.268 119.914 -0.184 0.000 2.602 53 V HA -0.006 4.113 4.120 -0.001 0.000 0.235 53 V C 1.835 177.772 176.094 -0.262 0.000 1.087 53 V CA 0.991 63.142 62.300 -0.249 0.000 1.117 53 V CB -0.459 31.133 31.823 -0.384 0.000 0.820 53 V HN 0.017 nan 8.190 nan 0.000 0.490 54 F N 1.708 121.611 119.950 -0.078 0.000 2.206 54 F HA 0.093 4.619 4.527 -0.001 0.000 0.298 54 F C 2.372 178.211 175.800 0.064 0.000 1.090 54 F CA 1.347 59.310 58.000 -0.062 0.000 1.323 54 F CB -0.773 38.147 39.000 -0.132 0.000 1.028 54 F HN 0.254 nan 8.300 nan 0.000 0.492 55 G N 0.321 109.251 108.800 0.217 0.000 2.708 55 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.210 55 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.210 55 G C 1.066 176.117 174.900 0.250 0.000 1.141 55 G CA 0.414 45.653 45.100 0.232 0.000 0.788 55 G HN 0.503 nan 8.290 nan 0.000 0.531 56 R N -1.622 118.989 120.500 0.186 0.000 2.486 56 R HA 0.333 4.673 4.340 -0.001 0.000 0.388 56 R C -0.382 176.053 176.300 0.225 0.000 0.810 56 R CA -0.335 55.889 56.100 0.207 0.000 1.057 56 R CB -0.249 30.224 30.300 0.288 0.000 1.670 56 R HN 0.035 nan 8.270 nan 0.000 0.551 57 S N 0.320 116.082 115.700 0.103 0.000 2.722 57 S HA 0.426 4.895 4.470 -0.001 0.000 0.292 57 S C -1.172 173.310 174.600 -0.197 0.000 1.135 57 S CA -0.579 57.681 58.200 0.100 0.000 1.003 57 S CB 0.722 64.021 63.200 0.165 0.000 1.067 57 S HN 0.307 nan 8.310 nan 0.000 0.546 58 W N 2.490 123.608 121.300 -0.304 0.000 2.367 58 W HA 0.470 5.130 4.660 -0.001 0.000 0.329 58 W C -0.820 175.782 176.519 0.140 0.000 1.066 58 W CA -0.377 56.822 57.345 -0.243 0.000 1.435 58 W CB 0.008 29.086 29.460 -0.637 0.000 1.296 58 W HN 0.272 nan 8.180 nan 0.000 0.401 59 L N 4.670 126.078 121.223 0.308 0.000 2.309 59 L HA 0.442 4.782 4.340 -0.001 0.000 0.282 59 L C -0.024 176.949 176.870 0.172 0.000 1.036 59 L CA -1.351 53.639 54.840 0.249 0.000 0.806 59 L CB 0.754 42.883 42.059 0.116 0.000 1.220 59 L HN 0.169 nan 8.230 nan 0.000 0.429 60 L N 3.102 124.331 121.223 0.010 0.000 2.360 60 L HA 0.207 4.547 4.340 -0.001 0.000 0.276 60 L C 0.332 177.118 176.870 -0.140 0.000 1.121 60 L CA 0.611 55.255 54.840 -0.327 0.000 0.845 60 L CB 0.624 42.455 42.059 -0.381 0.000 1.143 60 L HN 0.600 nan 8.230 nan 0.000 0.452 61 L N 4.318 125.463 121.223 -0.132 0.000 2.445 61 L HA 0.537 4.877 4.340 -0.001 0.000 0.207 61 L C 1.104 177.982 176.870 0.014 0.000 1.053 61 L CA 0.487 55.303 54.840 -0.040 0.000 0.841 61 L CB -0.269 41.753 42.059 -0.063 0.000 1.074 61 L HN 0.831 nan 8.230 nan 0.000 0.479 62 G N -2.265 106.546 108.800 0.018 0.000 2.512 62 G HA2 0.172 4.131 3.960 -0.001 0.000 0.186 62 G HA3 0.172 4.131 3.960 -0.001 0.000 0.186 62 G C -1.808 173.197 174.900 0.174 0.000 1.189 62 G CA -0.452 44.694 45.100 0.077 0.000 0.994 62 G HN -0.019 nan 8.290 nan 0.000 0.506 63 H N 0.263 119.392 119.070 0.098 0.000 2.731 63 H HA 0.469 5.025 4.556 -0.001 0.000 0.368 63 H C 0.794 176.056 175.328 -0.110 0.000 1.168 63 H CA -0.233 55.762 56.048 -0.088 0.000 1.181 63 H CB 2.564 32.127 29.762 -0.333 0.000 1.743 63 H HN 0.600 nan 8.280 nan 0.000 0.547 64 E N 0.759 120.859 120.200 -0.166 0.000 2.118 64 E HA -0.148 4.201 4.350 -0.001 0.000 0.195 64 E C 1.580 178.208 176.600 0.046 0.000 0.992 64 E CA 1.644 58.022 56.400 -0.037 0.000 0.804 64 E CB 0.224 29.871 29.700 -0.089 0.000 0.741 64 E HN 0.580 nan 8.360 nan 0.000 0.458 65 S N -0.664 115.119 115.700 0.138 0.000 2.603 65 S HA -0.085 4.384 4.470 -0.001 0.000 0.229 65 S C 1.242 175.751 174.600 -0.151 0.000 0.972 65 S CA 0.545 58.715 58.200 -0.050 0.000 0.935 65 S CB -0.382 62.733 63.200 -0.143 0.000 0.769 65 S HN 0.371 nan 8.310 nan 0.000 0.536 66 H N 0.894 119.938 119.070 -0.044 0.000 2.502 66 H HA 0.209 4.764 4.556 -0.001 0.000 0.283 66 H C 0.644 175.924 175.328 -0.079 0.000 1.015 66 H CA 0.914 56.896 56.048 -0.109 0.000 1.298 66 H CB 0.398 30.055 29.762 -0.175 0.000 1.411 66 H HN 0.479 nan 8.280 nan 0.000 0.556 67 V N -1.564 118.386 119.914 0.061 0.000 2.384 67 V HA 0.258 4.378 4.120 -0.001 0.000 0.257 67 V C -2.573 173.535 176.094 0.025 0.000 0.969 67 V CA -1.484 60.838 62.300 0.037 0.000 0.910 67 V CB 1.458 33.317 31.823 0.059 0.000 1.150 67 V HN 0.025 nan 8.190 nan 0.000 0.481 68 P HA 0.179 nan 4.420 nan 0.000 0.222 68 P C 0.412 177.717 177.300 0.009 0.000 1.157 68 P CA 1.046 64.148 63.100 0.003 0.000 0.816 68 P CB 0.618 32.311 31.700 -0.011 0.000 0.813 69 E N -0.563 119.643 120.200 0.010 0.000 2.232 69 E HA 0.266 4.616 4.350 -0.001 0.000 0.264 69 E C -0.140 176.480 176.600 0.034 0.000 0.973 69 E CA -0.496 55.913 56.400 0.016 0.000 0.849 69 E CB 0.459 30.163 29.700 0.006 0.000 1.198 69 E HN -0.140 nan 8.360 nan 0.000 0.407 70 T N 0.551 115.127 114.554 0.037 0.000 2.934 70 T HA 0.267 4.616 4.350 -0.001 0.000 0.306 70 T C 1.175 175.914 174.700 0.064 0.000 1.042 70 T CA 1.066 63.198 62.100 0.054 0.000 1.145 70 T CB 0.251 69.144 68.868 0.042 0.000 0.982 70 T HN 0.762 nan 8.240 nan 0.000 0.544 71 G N 3.066 111.928 108.800 0.103 0.000 2.284 71 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.247 71 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.247 71 G C -0.097 174.928 174.900 0.208 0.000 1.012 71 G CA -0.128 45.047 45.100 0.126 0.000 0.618 71 G HN 0.705 nan 8.290 nan 0.000 0.521 72 D N 1.162 121.638 120.400 0.126 0.000 2.458 72 D HA 0.528 5.168 4.640 -0.001 0.000 0.243 72 D C 0.463 176.864 176.300 0.169 0.000 1.146 72 D CA 0.672 54.701 54.000 0.050 0.000 0.877 72 D CB 0.294 41.088 40.800 -0.009 0.000 1.176 72 D HN 0.554 nan 8.370 nan 0.000 0.461 73 F N 0.437 120.452 119.950 0.108 0.000 2.613 73 F HA 0.703 5.230 4.527 -0.001 0.000 0.314 73 F C -1.679 174.147 175.800 0.044 0.000 1.075 73 F CA -1.539 56.528 58.000 0.112 0.000 0.945 73 F CB 1.115 40.267 39.000 0.254 0.000 1.310 73 F HN 0.104 nan 8.300 nan 0.000 0.467 74 L N 2.619 123.992 121.223 0.251 0.000 2.441 74 L HA 0.833 5.173 4.340 -0.001 0.000 0.270 74 L C -0.916 176.029 176.870 0.124 0.000 0.973 74 L CA -0.681 54.233 54.840 0.123 0.000 0.842 74 L CB 1.558 43.619 42.059 0.003 0.000 1.239 74 L HN 1.044 nan 8.230 nan 0.000 0.406 75 A N 3.551 126.469 122.820 0.163 0.000 2.347 75 A HA 0.646 4.966 4.320 -0.001 0.000 0.287 75 A C 0.120 177.763 177.584 0.099 0.000 1.199 75 A CA 0.357 52.419 52.037 0.042 0.000 0.851 75 A CB 0.267 19.306 19.000 0.065 0.000 1.118 75 A HN 0.783 nan 8.150 nan 0.000 0.525 76 T N 1.302 115.796 114.554 -0.100 0.000 2.618 76 T HA 0.700 5.050 4.350 -0.001 0.000 0.286 76 T C -1.469 172.845 174.700 -0.644 0.000 1.027 76 T CA -0.347 61.647 62.100 -0.177 0.000 1.063 76 T CB 0.601 69.469 68.868 -0.001 0.000 1.440 76 T HN 0.460 nan 8.240 nan 0.000 0.505 77 Y N 0.094 120.052 120.300 -0.570 0.000 2.536 77 Y HA 0.708 5.257 4.550 -0.001 0.000 0.347 77 Y C -0.088 175.663 175.900 -0.248 0.000 1.000 77 Y CA -0.955 56.834 58.100 -0.518 0.000 1.051 77 Y CB 2.244 40.132 38.460 -0.953 0.000 1.259 77 Y HN 0.405 nan 8.280 nan 0.000 0.468 78 M N 2.435 122.074 119.600 0.065 0.000 2.022 78 M HA 0.421 4.901 4.480 -0.001 0.000 0.298 78 M C 0.515 176.887 176.300 0.120 0.000 0.909 78 M CA -0.123 55.248 55.300 0.119 0.000 0.914 78 M CB 1.325 34.020 32.600 0.159 0.000 1.486 78 M HN 0.991 nan 8.290 nan 0.000 0.415 79 G N 2.607 111.362 108.800 -0.076 0.000 2.602 79 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.310 79 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.310 79 G C 0.336 175.093 174.900 -0.237 0.000 1.183 79 G CA 0.498 45.362 45.100 -0.393 0.000 0.979 79 G HN 0.731 nan 8.290 nan 0.000 0.545 80 E N 1.487 121.611 120.200 -0.126 0.000 2.499 80 E HA 0.186 4.536 4.350 -0.001 0.000 0.199 80 E C -0.695 175.975 176.600 0.116 0.000 1.016 80 E CA -0.178 56.184 56.400 -0.062 0.000 0.933 80 E CB 0.452 30.122 29.700 -0.050 0.000 1.050 80 E HN 0.423 nan 8.360 nan 0.000 0.462 81 D N 3.307 123.802 120.400 0.158 0.000 2.280 81 D HA 0.147 4.786 4.640 -0.001 0.000 0.243 81 D C -2.310 174.059 176.300 0.115 0.000 1.129 81 D CA -1.672 52.413 54.000 0.142 0.000 0.848 81 D CB 1.543 42.426 40.800 0.138 0.000 1.107 81 D HN -0.008 nan 8.370 nan 0.000 0.471 82 P HA 0.064 nan 4.420 nan 0.000 0.281 82 P C -0.351 176.770 177.300 -0.298 0.000 1.252 82 P CA -0.438 62.368 63.100 -0.490 0.000 0.778 82 P CB 1.197 32.685 31.700 -0.354 0.000 0.895 83 V N 1.868 121.552 119.914 -0.384 0.000 2.823 83 V HA 0.613 4.733 4.120 -0.001 0.000 0.312 83 V C -0.604 175.245 176.094 -0.408 0.000 1.072 83 V CA -1.074 61.048 62.300 -0.296 0.000 0.937 83 V CB 2.219 33.927 31.823 -0.192 0.000 1.013 83 V HN 0.194 nan 8.190 nan 0.000 0.430 84 V N 5.142 124.685 119.914 -0.619 0.000 2.347 84 V HA 0.464 4.583 4.120 -0.001 0.000 0.280 84 V C 0.107 175.837 176.094 -0.606 0.000 1.021 84 V CA -0.311 61.566 62.300 -0.706 0.000 0.847 84 V CB 1.292 32.392 31.823 -1.205 0.000 0.990 84 V HN 1.029 nan 8.190 nan 0.000 0.444 85 M N 6.784 126.223 119.600 -0.268 0.000 2.063 85 M HA 0.662 5.142 4.480 -0.001 0.000 0.348 85 M C -1.224 175.084 176.300 0.012 0.000 1.180 85 M CA -0.294 54.928 55.300 -0.131 0.000 1.059 85 M CB 1.190 33.748 32.600 -0.070 0.000 1.544 85 M HN 0.588 nan 8.290 nan 0.000 0.447 86 V N 5.667 125.620 119.914 0.065 0.000 2.638 86 V HA 0.619 4.739 4.120 -0.001 0.000 0.306 86 V C -1.090 175.114 176.094 0.184 0.000 1.052 86 V CA -0.821 61.611 62.300 0.219 0.000 0.885 86 V CB 2.068 34.141 31.823 0.416 0.000 0.999 86 V HN 0.987 nan 8.190 nan 0.000 0.424 87 R N 5.166 125.763 120.500 0.162 0.000 2.347 87 R HA 0.444 4.784 4.340 -0.001 0.000 0.304 87 R C -0.006 176.369 176.300 0.125 0.000 1.072 87 R CA 0.072 56.242 56.100 0.116 0.000 0.980 87 R CB 0.688 31.036 30.300 0.081 0.000 0.986 87 R HN 0.812 nan 8.270 nan 0.000 0.448 88 Q N 3.148 123.011 119.800 0.105 0.000 2.185 88 Q HA 0.137 4.476 4.340 -0.001 0.000 0.225 88 Q C 0.385 176.426 176.000 0.068 0.000 0.983 88 Q CA -0.461 55.400 55.803 0.098 0.000 0.950 88 Q CB 0.686 29.480 28.738 0.093 0.000 1.176 88 Q HN 0.603 nan 8.270 nan 0.000 0.510 89 K N 0.658 121.093 120.400 0.059 0.000 2.147 89 K HA -0.140 4.179 4.320 -0.001 0.000 0.205 89 K C 0.687 177.307 176.600 0.033 0.000 1.049 89 K CA 1.485 57.797 56.287 0.042 0.000 0.936 89 K CB 0.238 32.760 32.500 0.036 0.000 0.722 89 K HN 0.575 nan 8.250 nan 0.000 0.446 90 D N -0.195 120.226 120.400 0.035 0.000 2.336 90 D HA -0.023 4.616 4.640 -0.001 0.000 0.228 90 D C -0.171 176.145 176.300 0.026 0.000 1.120 90 D CA 0.141 54.157 54.000 0.027 0.000 0.839 90 D CB 0.222 41.038 40.800 0.026 0.000 0.932 90 D HN 0.078 nan 8.370 nan 0.000 0.509 91 K N -0.819 119.599 120.400 0.029 0.000 3.547 91 K HA -0.175 4.144 4.320 -0.001 0.000 0.309 91 K C 0.277 176.894 176.600 0.028 0.000 1.324 91 K CA 1.055 57.357 56.287 0.025 0.000 0.988 91 K CB -1.952 30.557 32.500 0.014 0.000 1.261 91 K HN 0.490 nan 8.250 nan 0.000 0.444 92 S N 0.623 116.345 115.700 0.036 0.000 2.632 92 S HA 0.609 5.079 4.470 -0.001 0.000 0.267 92 S C 0.291 174.924 174.600 0.055 0.000 1.276 92 S CA -0.806 57.419 58.200 0.041 0.000 0.998 92 S CB 1.311 64.537 63.200 0.044 0.000 0.953 92 S HN 0.242 nan 8.310 nan 0.000 0.547 93 I N 1.491 122.094 120.570 0.055 0.000 2.404 93 I HA 0.458 4.628 4.170 -0.001 0.000 0.293 93 I C -0.235 175.926 176.117 0.074 0.000 0.992 93 I CA -0.811 60.528 61.300 0.064 0.000 1.149 93 I CB 1.692 39.719 38.000 0.045 0.000 1.315 93 I HN 0.445 nan 8.210 nan 0.000 0.446 94 K N 5.190 125.652 120.400 0.103 0.000 2.259 94 K HA 0.716 5.035 4.320 -0.001 0.000 0.249 94 K C -1.073 175.577 176.600 0.084 0.000 0.942 94 K CA -0.814 55.548 56.287 0.124 0.000 0.816 94 K CB 2.701 35.316 32.500 0.192 0.000 1.155 94 K HN 0.246 nan 8.250 nan 0.000 0.428 95 V N 4.000 123.942 119.914 0.046 0.000 2.531 95 V HA 0.574 4.693 4.120 -0.001 0.000 0.301 95 V C -0.910 175.194 176.094 0.017 0.000 1.034 95 V CA -0.849 61.385 62.300 -0.111 0.000 0.865 95 V CB 0.926 32.634 31.823 -0.192 0.000 0.995 95 V HN 0.701 nan 8.190 nan 0.000 0.424 96 F N 3.115 123.034 119.950 -0.052 0.000 2.629 96 F HA 0.819 5.345 4.527 -0.001 0.000 0.316 96 F C -0.910 174.923 175.800 0.055 0.000 1.081 96 F CA -1.680 56.335 58.000 0.024 0.000 0.954 96 F CB 1.298 40.275 39.000 -0.038 0.000 1.337 96 F HN 0.321 nan 8.300 nan 0.000 0.474 97 L N 2.667 124.106 121.223 0.361 0.000 2.462 97 L HA 0.246 4.585 4.340 -0.001 0.000 0.272 97 L C 0.612 177.535 176.870 0.087 0.000 1.166 97 L CA 0.263 55.221 54.840 0.197 0.000 0.880 97 L CB -0.072 42.044 42.059 0.094 0.000 1.142 97 L HN 0.746 nan 8.230 nan 0.000 0.473 98 N N 4.524 123.188 118.700 -0.060 0.000 2.906 98 N HA 0.014 4.754 4.740 -0.001 0.000 0.282 98 N C -0.822 174.658 175.510 -0.050 0.000 1.293 98 N CA 0.294 53.275 53.050 -0.116 0.000 1.059 98 N CB -0.283 38.075 38.487 -0.216 0.000 1.388 98 N HN 0.683 nan 8.380 nan 0.000 0.533 99 Q N 0.418 120.215 119.800 -0.004 0.000 2.285 99 Q HA 0.236 4.576 4.340 -0.001 0.000 0.269 99 Q C -1.327 174.704 176.000 0.052 0.000 1.030 99 Q CA -0.689 55.126 55.803 0.021 0.000 0.788 99 Q CB 1.681 30.431 28.738 0.019 0.000 1.266 99 Q HN 0.313 nan 8.270 nan 0.000 0.438 100 C N 4.360 123.713 119.300 0.089 0.000 2.499 100 C HA 0.336 4.795 4.460 -0.001 0.000 0.386 100 C C 1.420 176.515 174.990 0.175 0.000 1.293 100 C CA -0.189 58.937 59.018 0.180 0.000 1.884 100 C CB -0.197 27.660 27.740 0.194 0.000 2.509 100 C HN 0.965 nan 8.230 nan 0.000 0.566 101 R N 2.155 122.844 120.500 0.315 0.000 2.323 101 R HA -0.037 4.302 4.340 -0.001 0.000 0.198 101 R C 1.774 178.221 176.300 0.245 0.000 0.988 101 R CA 0.483 56.809 56.100 0.377 0.000 1.041 101 R CB -0.290 30.393 30.300 0.639 0.000 0.926 101 R HN 0.869 nan 8.270 nan 0.000 0.476 102 H N 0.093 118.980 119.070 -0.305 0.000 2.266 102 H HA 0.013 4.569 4.556 -0.001 0.000 0.309 102 H C 1.078 176.232 175.328 -0.289 0.000 1.054 102 H CA 1.032 56.693 56.048 -0.645 0.000 1.328 102 H CB 0.485 29.322 29.762 -1.542 0.000 1.407 102 H HN -0.088 nan 8.280 nan 0.000 0.508 103 R N -0.760 119.465 120.500 -0.458 0.000 2.600 103 R HA 0.183 4.523 4.340 -0.001 0.000 0.392 103 R C 0.331 176.604 176.300 -0.046 0.000 1.032 103 R CA 0.606 56.513 56.100 -0.321 0.000 1.139 103 R CB 0.724 30.718 30.300 -0.510 0.000 1.400 103 R HN 0.697 nan 8.270 nan 0.000 0.566 104 G N 0.448 109.246 108.800 -0.003 0.000 2.175 104 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.244 104 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.244 104 G C 0.113 175.050 174.900 0.060 0.000 0.982 104 G CA 0.283 45.408 45.100 0.042 0.000 0.641 104 G HN 0.284 nan 8.290 nan 0.000 0.527 105 M N 1.236 120.894 119.600 0.096 0.000 2.250 105 M HA 0.458 4.938 4.480 -0.001 0.000 0.325 105 M C 0.885 177.224 176.300 0.065 0.000 1.084 105 M CA -0.412 54.943 55.300 0.090 0.000 1.161 105 M CB 0.318 33.010 32.600 0.152 0.000 1.481 105 M HN 0.286 nan 8.290 nan 0.000 0.449 106 R N 3.730 124.252 120.500 0.036 0.000 2.370 106 R HA 0.159 4.499 4.340 -0.001 0.000 0.309 106 R C 0.573 176.891 176.300 0.031 0.000 1.059 106 R CA 0.007 56.116 56.100 0.014 0.000 0.981 106 R CB 0.070 30.371 30.300 0.002 0.000 0.972 106 R HN 0.925 nan 8.270 nan 0.000 0.437 107 I N 2.642 123.213 120.570 0.002 0.000 2.277 107 I HA -0.143 4.026 4.170 -0.001 0.000 0.243 107 I C 0.989 177.119 176.117 0.021 0.000 1.094 107 I CA 0.690 62.008 61.300 0.029 0.000 1.393 107 I CB 0.144 38.094 38.000 -0.083 0.000 1.078 107 I HN 0.511 nan 8.210 nan 0.000 0.417 108 C N 1.984 121.225 119.300 -0.097 0.000 2.264 108 C HA 0.397 4.856 4.460 -0.001 0.000 0.322 108 C C 1.342 176.298 174.990 -0.056 0.000 1.210 108 C CA -0.630 58.312 59.018 -0.126 0.000 1.539 108 C CB -0.423 27.064 27.740 -0.421 0.000 2.167 108 C HN 0.358 nan 8.230 nan 0.000 0.463 109 R N 2.841 123.354 120.500 0.021 0.000 2.393 109 R HA 0.167 4.506 4.340 -0.001 0.000 0.244 109 R C 0.833 177.187 176.300 0.089 0.000 0.920 109 R CA 0.066 56.195 56.100 0.048 0.000 1.076 109 R CB 0.325 30.656 30.300 0.051 0.000 1.119 109 R HN 0.796 nan 8.270 nan 0.000 0.524 110 S N -1.106 114.682 115.700 0.147 0.000 2.704 110 S HA 0.278 4.747 4.470 -0.001 0.000 0.305 110 S C 0.150 174.900 174.600 0.250 0.000 1.107 110 S CA -0.936 57.386 58.200 0.203 0.000 0.993 110 S CB 1.858 65.216 63.200 0.262 0.000 1.110 110 S HN -0.161 nan 8.310 nan 0.000 0.534 111 D N 0.919 121.422 120.400 0.172 0.000 2.149 111 D HA 0.400 5.039 4.640 -0.001 0.000 0.201 111 D C 0.756 177.128 176.300 0.121 0.000 0.972 111 D CA 1.708 55.776 54.000 0.113 0.000 0.835 111 D CB -0.089 40.718 40.800 0.012 0.000 0.966 111 D HN 0.849 nan 8.370 nan 0.000 0.476 112 A N -1.900 120.948 122.820 0.046 0.000 2.515 112 A HA 0.656 4.975 4.320 -0.001 0.000 0.292 112 A C -0.051 177.153 177.584 -0.634 0.000 1.065 112 A CA -0.075 51.768 52.037 -0.324 0.000 0.641 112 A CB 0.861 19.728 19.000 -0.221 0.000 1.306 112 A HN 0.399 nan 8.150 nan 0.000 0.441 113 G N -0.057 108.143 108.800 -1.000 0.000 2.288 113 G HA2 0.356 4.315 3.960 -0.001 0.000 0.227 113 G HA3 0.356 4.315 3.960 -0.001 0.000 0.227 113 G C -1.448 173.049 174.900 -0.672 0.000 1.339 113 G CA 0.039 44.745 45.100 -0.657 0.000 1.057 113 G HN 1.476 nan 8.290 nan 0.000 0.470 114 N N 0.575 119.141 118.700 -0.223 0.000 2.295 114 N HA 0.665 5.405 4.740 -0.001 0.000 0.293 114 N C -0.638 174.997 175.510 0.208 0.000 1.040 114 N CA 0.308 53.364 53.050 0.010 0.000 0.840 114 N CB 1.964 40.444 38.487 -0.012 0.000 1.468 114 N HN 1.317 nan 8.380 nan 0.000 0.478 115 A N 2.705 125.660 122.820 0.226 0.000 2.401 115 A HA 0.522 4.842 4.320 -0.001 0.000 0.310 115 A C 0.194 177.705 177.584 -0.122 0.000 1.075 115 A CA -0.527 51.489 52.037 -0.036 0.000 0.746 115 A CB 1.363 20.098 19.000 -0.442 0.000 1.277 115 A HN 0.640 nan 8.150 nan 0.000 0.425 116 K N 0.104 120.425 120.400 -0.130 0.000 2.361 116 K HA 0.468 4.787 4.320 -0.001 0.000 0.194 116 K C 0.341 176.853 176.600 -0.148 0.000 1.032 116 K CA 1.148 57.376 56.287 -0.098 0.000 1.048 116 K CB 0.570 33.043 32.500 -0.046 0.000 0.842 116 K HN 0.942 nan 8.250 nan 0.000 0.526 117 A N 0.362 123.019 122.820 -0.271 0.000 2.612 117 A HA 0.719 5.038 4.320 -0.001 0.000 0.293 117 A C -1.645 175.704 177.584 -0.392 0.000 1.075 117 A CA -0.746 51.161 52.037 -0.218 0.000 0.680 117 A CB 0.759 19.723 19.000 -0.060 0.000 1.279 117 A HN 0.033 nan 8.150 nan 0.000 0.411 118 F N 0.660 120.682 119.950 0.120 0.000 2.482 118 F HA 0.647 5.173 4.527 -0.001 0.000 0.331 118 F C 0.402 176.337 175.800 0.226 0.000 1.115 118 F CA -0.211 57.866 58.000 0.129 0.000 0.955 118 F CB 2.954 42.025 39.000 0.119 0.000 1.136 118 F HN 0.414 nan 8.300 nan 0.000 0.452 119 T N 2.252 117.019 114.554 0.355 0.000 2.890 119 T HA 0.163 4.512 4.350 -0.001 0.000 0.295 119 T C -0.878 173.992 174.700 0.282 0.000 0.993 119 T CA -0.542 61.736 62.100 0.297 0.000 0.979 119 T CB 1.071 70.043 68.868 0.174 0.000 0.967 119 T HN 0.790 nan 8.240 nan 0.000 0.441 120 C N 4.037 123.543 119.300 0.344 0.000 2.648 120 C HA 0.287 4.747 4.460 -0.001 0.000 0.419 120 C C 2.021 177.136 174.990 0.207 0.000 1.352 120 C CA 0.190 59.376 59.018 0.280 0.000 1.816 120 C CB -0.702 27.244 27.740 0.344 0.000 2.598 120 C HN 1.017 nan 8.230 nan 0.000 0.598 121 S N 3.870 119.662 115.700 0.154 0.000 2.593 121 S HA -0.022 4.447 4.470 -0.001 0.000 0.217 121 S C 1.172 175.839 174.600 0.112 0.000 0.966 121 S CA 0.344 58.611 58.200 0.111 0.000 0.914 121 S CB -0.380 62.859 63.200 0.065 0.000 0.776 121 S HN 0.963 nan 8.310 nan 0.000 0.523 122 Y N 1.301 121.559 120.300 -0.069 0.000 2.266 122 Y HA 0.104 4.654 4.550 -0.001 0.000 0.294 122 Y C 1.549 177.165 175.900 -0.474 0.000 1.127 122 Y CA 0.737 58.663 58.100 -0.290 0.000 1.140 122 Y CB 0.449 38.715 38.460 -0.324 0.000 1.071 122 Y HN 0.431 nan 8.280 nan 0.000 0.525 123 H N -1.722 117.451 119.070 0.172 0.000 3.230 123 H HA 0.293 4.848 4.556 -0.001 0.000 0.259 123 H C 0.960 176.413 175.328 0.209 0.000 1.195 123 H CA 0.417 56.538 56.048 0.122 0.000 1.112 123 H CB 1.311 31.088 29.762 0.025 0.000 1.638 123 H HN 0.423 nan 8.280 nan 0.000 0.624 124 G N 0.330 109.304 108.800 0.290 0.000 2.143 124 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.249 124 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.249 124 G C -0.436 174.646 174.900 0.303 0.000 0.981 124 G CA -0.305 44.947 45.100 0.255 0.000 0.665 124 G HN 0.203 nan 8.290 nan 0.000 0.528 125 W N 1.056 122.379 121.300 0.038 0.000 2.520 125 W HA 0.521 5.180 4.660 -0.001 0.000 0.337 125 W C 0.702 177.092 176.519 -0.215 0.000 1.406 125 W CA -0.110 57.164 57.345 -0.120 0.000 1.318 125 W CB -0.184 29.221 29.460 -0.093 0.000 1.338 125 W HN 0.708 nan 8.180 nan 0.000 0.570 126 A N 5.459 128.193 122.820 -0.142 0.000 2.290 126 A HA 0.745 5.064 4.320 -0.001 0.000 0.310 126 A C -1.353 176.062 177.584 -0.283 0.000 1.202 126 A CA -0.422 51.553 52.037 -0.105 0.000 0.837 126 A CB 0.512 19.482 19.000 -0.050 0.000 1.139 126 A HN 0.535 nan 8.150 nan 0.000 0.509 127 Y N 0.453 120.825 120.300 0.119 0.000 2.650 127 Y HA 0.517 5.066 4.550 -0.001 0.000 0.331 127 Y C 0.319 176.275 175.900 0.094 0.000 1.082 127 Y CA -0.671 57.486 58.100 0.095 0.000 1.171 127 Y CB 1.485 40.013 38.460 0.115 0.000 1.326 127 Y HN 0.814 nan 8.280 nan 0.000 0.513 128 D N -0.624 119.929 120.400 0.256 0.000 2.592 128 D HA 0.186 4.826 4.640 -0.001 0.000 0.259 128 D C 0.680 177.150 176.300 0.282 0.000 1.144 128 D CA -0.665 53.440 54.000 0.174 0.000 1.080 128 D CB 0.407 41.262 40.800 0.092 0.000 1.225 128 D HN 0.569 nan 8.370 nan 0.000 0.619 129 I N -3.430 117.270 120.570 0.217 0.000 3.176 129 I HA 0.136 4.306 4.170 -0.001 0.000 0.275 129 I C 1.613 177.959 176.117 0.382 0.000 1.298 129 I CA 0.845 62.366 61.300 0.367 0.000 1.445 129 I CB -0.306 37.818 38.000 0.206 0.000 1.075 129 I HN 0.315 nan 8.210 nan 0.000 0.482 130 A N 1.274 124.214 122.820 0.200 0.000 2.132 130 A HA 0.457 4.777 4.320 -0.001 0.000 0.213 130 A C 2.038 179.560 177.584 -0.104 0.000 1.154 130 A CA 0.682 52.794 52.037 0.124 0.000 0.753 130 A CB -0.561 18.482 19.000 0.071 0.000 0.826 130 A HN 0.814 nan 8.150 nan 0.000 0.469 131 G N -0.854 107.705 108.800 -0.401 0.000 2.159 131 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.227 131 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.227 131 G C 0.192 174.865 174.900 -0.378 0.000 0.986 131 G CA 0.364 44.782 45.100 -1.137 0.000 0.651 131 G HN 0.644 nan 8.290 nan 0.000 0.523 132 K N 0.435 120.783 120.400 -0.088 0.000 2.322 132 K HA 0.527 4.846 4.320 -0.001 0.000 0.283 132 K C 0.363 177.058 176.600 0.159 0.000 1.042 132 K CA -0.852 55.454 56.287 0.032 0.000 0.958 132 K CB 0.489 32.994 32.500 0.009 0.000 0.984 132 K HN 0.185 nan 8.250 nan 0.000 0.473 133 L N 6.415 127.723 121.223 0.143 0.000 2.361 133 L HA 0.052 4.392 4.340 -0.001 0.000 0.278 133 L C 0.363 177.147 176.870 -0.144 0.000 1.113 133 L CA 0.450 55.250 54.840 -0.067 0.000 0.849 133 L CB 1.232 43.243 42.059 -0.079 0.000 1.155 133 L HN 0.615 nan 8.230 nan 0.000 0.452 134 V N 1.254 121.052 119.914 -0.193 0.000 3.539 134 V HA 0.420 4.539 4.120 -0.001 0.000 0.262 134 V C 0.467 176.449 176.094 -0.186 0.000 1.381 134 V CA -0.092 62.121 62.300 -0.146 0.000 1.060 134 V CB -0.227 31.549 31.823 -0.077 0.000 0.842 134 V HN 0.838 nan 8.190 nan 0.000 0.445 135 N N 0.292 118.840 118.700 -0.253 0.000 2.454 135 N HA 0.470 5.210 4.740 -0.001 0.000 0.291 135 N C -1.972 173.314 175.510 -0.374 0.000 1.079 135 N CA -0.082 52.815 53.050 -0.255 0.000 0.893 135 N CB 3.039 41.424 38.487 -0.170 0.000 1.512 135 N HN 0.086 nan 8.380 nan 0.000 0.497 136 V N 4.587 124.228 119.914 -0.455 0.000 2.384 136 V HA 0.414 4.533 4.120 -0.001 0.000 0.287 136 V C -2.089 173.792 176.094 -0.354 0.000 1.020 136 V CA -1.686 60.223 62.300 -0.652 0.000 0.850 136 V CB 1.537 32.687 31.823 -1.122 0.000 0.987 136 V HN 0.589 nan 8.190 nan 0.000 0.436 137 P HA 0.214 nan 4.420 nan 0.000 0.266 137 P C 0.116 177.394 177.300 -0.038 0.000 1.195 137 P CA 0.162 63.148 63.100 -0.189 0.000 0.768 137 P CB -0.002 31.648 31.700 -0.083 0.000 0.838 138 F N -0.803 119.150 119.950 0.006 0.000 3.084 138 F HA -0.270 4.256 4.527 -0.001 0.000 0.286 138 F C 1.685 177.537 175.800 0.087 0.000 0.855 138 F CA 0.717 58.739 58.000 0.037 0.000 1.091 138 F CB -1.608 37.420 39.000 0.047 0.000 1.177 138 F HN 0.439 nan 8.300 nan 0.000 0.542 139 E N 1.206 121.474 120.200 0.114 0.000 2.051 139 E HA -0.260 4.089 4.350 -0.001 0.000 0.192 139 E C 2.421 179.129 176.600 0.179 0.000 0.991 139 E CA 1.840 58.292 56.400 0.087 0.000 0.799 139 E CB 0.012 29.623 29.700 -0.149 0.000 0.748 139 E HN 0.619 nan 8.360 nan 0.000 0.449 140 K N 0.673 121.136 120.400 0.104 0.000 2.288 140 K HA -0.115 4.205 4.320 -0.001 0.000 0.201 140 K C 1.683 178.342 176.600 0.098 0.000 1.048 140 K CA 1.580 57.920 56.287 0.089 0.000 0.956 140 K CB -0.375 32.156 32.500 0.050 0.000 0.746 140 K HN 0.108 nan 8.250 nan 0.000 0.461 141 E N -1.060 119.221 120.200 0.136 0.000 2.318 141 E HA 0.284 4.633 4.350 -0.001 0.000 0.193 141 E C 1.517 178.133 176.600 0.027 0.000 0.998 141 E CA 0.918 57.378 56.400 0.099 0.000 0.859 141 E CB 0.788 30.589 29.700 0.168 0.000 0.812 141 E HN 0.540 nan 8.360 nan 0.000 0.492 142 A N -1.044 121.802 122.820 0.042 0.000 2.600 142 A HA 0.363 4.682 4.320 -0.001 0.000 0.252 142 A C -0.061 177.262 177.584 -0.435 0.000 1.200 142 A CA -0.283 51.642 52.037 -0.186 0.000 0.981 142 A CB 0.422 19.273 19.000 -0.249 0.000 1.207 142 A HN 0.086 nan 8.150 nan 0.000 0.577 154 D N 5.276 125.348 120.400 -0.546 0.000 2.408 154 D HA 0.381 5.020 4.640 -0.001 0.000 0.243 154 D C 0.421 176.323 176.300 -0.662 0.000 1.075 154 D CA -0.367 53.359 54.000 -0.457 0.000 0.832 154 D CB 1.842 42.554 40.800 -0.146 0.000 1.162 154 D HN 0.632 nan 8.370 nan 0.000 0.515 155 K N 2.064 122.082 120.400 -0.637 0.000 2.217 155 K HA -0.000 4.319 4.320 -0.001 0.000 0.202 155 K C 1.534 178.020 176.600 -0.190 0.000 1.051 155 K CA 0.764 56.768 56.287 -0.470 0.000 0.952 155 K CB 0.175 32.454 32.500 -0.369 0.000 0.736 155 K HN 0.421 nan 8.250 nan 0.000 0.453 156 A N 1.413 124.139 122.820 -0.157 0.000 2.119 156 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 156 A C 1.200 178.735 177.584 -0.082 0.000 1.153 156 A CA 1.080 53.062 52.037 -0.092 0.000 0.692 156 A CB -0.042 18.908 19.000 -0.083 0.000 0.799 156 A HN 0.255 nan 8.150 nan 0.000 0.458 157 E N -2.844 117.296 120.200 -0.098 0.000 2.624 157 E HA 0.101 4.451 4.350 -0.001 0.000 0.210 157 E C -0.781 175.616 176.600 -0.339 0.000 0.997 157 E CA -0.224 56.065 56.400 -0.185 0.000 0.999 157 E CB 0.207 29.791 29.700 -0.194 0.000 1.040 157 E HN 0.783 nan 8.360 nan 0.000 0.469 158 W N 0.582 121.838 121.300 -0.073 0.000 1.641 158 W HA 0.313 4.973 4.660 -0.001 0.000 0.294 158 W C 0.534 177.155 176.519 0.170 0.000 0.886 158 W CA -0.572 56.801 57.345 0.047 0.000 2.194 158 W CB 1.205 30.674 29.460 0.015 0.000 1.139 158 W HN -0.033 nan 8.180 nan 0.000 0.502 159 G N 1.350 110.295 108.800 0.241 0.000 2.488 159 G HA2 0.597 4.556 3.960 -0.001 0.000 0.318 159 G HA3 0.597 4.556 3.960 -0.001 0.000 0.318 159 G C -2.388 172.600 174.900 0.147 0.000 1.188 159 G CA -1.298 43.964 45.100 0.269 0.000 0.944 159 G HN -0.296 nan 8.290 nan 0.000 0.495 160 P HA 0.091 nan 4.420 nan 0.000 0.269 160 P C -0.135 177.214 177.300 0.081 0.000 1.209 160 P CA -0.535 62.599 63.100 0.056 0.000 0.776 160 P CB 1.078 32.787 31.700 0.016 0.000 0.876 161 L N 3.137 124.411 121.223 0.086 0.000 2.584 161 L HA -0.008 4.332 4.340 -0.001 0.000 0.272 161 L C 0.466 177.524 176.870 0.313 0.000 1.195 161 L CA 0.837 55.743 54.840 0.111 0.000 0.920 161 L CB -0.403 41.635 42.059 -0.035 0.000 1.173 161 L HN 0.273 nan 8.230 nan 0.000 0.489 162 Q N 4.144 124.101 119.800 0.261 0.000 2.259 162 Q HA 0.552 4.891 4.340 -0.001 0.000 0.249 162 Q C -0.424 175.748 176.000 0.286 0.000 0.914 162 Q CA -0.162 55.803 55.803 0.269 0.000 0.904 162 Q CB 1.619 30.450 28.738 0.153 0.000 1.213 162 Q HN 0.830 nan 8.270 nan 0.000 0.428 163 A N 3.122 125.995 122.820 0.089 0.000 2.312 163 A HA 0.521 4.840 4.320 -0.001 0.000 0.328 163 A C -0.218 177.295 177.584 -0.118 0.000 1.158 163 A CA -0.668 51.252 52.037 -0.195 0.000 0.821 163 A CB 0.714 19.207 19.000 -0.845 0.000 1.170 163 A HN 0.691 nan 8.150 nan 0.000 0.490 164 R N 0.411 120.825 120.500 -0.143 0.000 2.522 164 R HA 0.347 4.686 4.340 -0.001 0.000 0.284 164 R C -0.928 175.406 176.300 0.056 0.000 1.032 164 R CA 0.045 56.123 56.100 -0.037 0.000 1.049 164 R CB 0.349 30.601 30.300 -0.081 0.000 0.956 164 R HN 0.414 nan 8.270 nan 0.000 0.422 165 V N 1.943 121.948 119.914 0.152 0.000 2.448 165 V HA 0.709 4.829 4.120 -0.001 0.000 0.295 165 V C -0.162 176.063 176.094 0.219 0.000 1.025 165 V CA -0.813 61.598 62.300 0.185 0.000 0.859 165 V CB 1.595 33.470 31.823 0.086 0.000 0.988 165 V HN 0.924 nan 8.190 nan 0.000 0.431 166 A N 3.048 126.007 122.820 0.232 0.000 2.455 166 A HA 0.847 5.167 4.320 -0.001 0.000 0.300 166 A C -0.356 177.271 177.584 0.072 0.000 1.040 166 A CA -0.558 51.501 52.037 0.037 0.000 0.697 166 A CB 1.887 20.710 19.000 -0.295 0.000 1.265 166 A HN 0.682 nan 8.150 nan 0.000 0.407 167 T N 1.273 115.851 114.554 0.041 0.000 2.824 167 T HA 0.454 4.804 4.350 -0.001 0.000 0.280 167 T C -1.032 173.732 174.700 0.107 0.000 0.995 167 T CA 0.074 62.220 62.100 0.076 0.000 1.009 167 T CB 0.796 69.662 68.868 -0.004 0.000 0.955 167 T HN 0.485 nan 8.240 nan 0.000 0.452 168 Y N 3.313 123.645 120.300 0.054 0.000 2.854 168 Y HA 0.275 4.824 4.550 -0.001 0.000 0.330 168 Y C 0.421 176.312 175.900 -0.016 0.000 1.037 168 Y CA -0.834 57.266 58.100 0.001 0.000 1.263 168 Y CB 0.111 38.576 38.460 0.008 0.000 1.120 168 Y HN 0.606 nan 8.280 nan 0.000 0.532 169 K N 4.567 124.744 120.400 -0.372 0.000 4.789 169 K HA -0.294 4.026 4.320 -0.001 0.000 0.290 169 K C 0.913 177.370 176.600 -0.238 0.000 0.798 169 K CA 1.320 57.414 56.287 -0.322 0.000 0.860 169 K CB -1.260 30.987 32.500 -0.422 0.000 1.852 169 K HN 1.200 nan 8.250 nan 0.000 0.413 170 G N 0.607 109.240 108.800 -0.279 0.000 2.611 170 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.208 170 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.208 170 G C 0.093 174.573 174.900 -0.700 0.000 1.201 170 G CA -0.127 44.589 45.100 -0.641 0.000 0.739 170 G HN 0.313 nan 8.290 nan 0.000 0.528 171 L N 2.411 123.476 121.223 -0.263 0.000 2.361 171 L HA 0.510 4.850 4.340 -0.001 0.000 0.278 171 L C 0.351 177.198 176.870 -0.038 0.000 1.113 171 L CA -0.685 54.090 54.840 -0.109 0.000 0.849 171 L CB 1.473 43.572 42.059 0.066 0.000 1.155 171 L HN 0.088 nan 8.230 nan 0.000 0.452 172 V N 4.204 124.051 119.914 -0.112 0.000 2.353 172 V HA 0.274 4.393 4.120 -0.001 0.000 0.264 172 V C 0.017 176.058 176.094 -0.090 0.000 1.049 172 V CA -0.244 62.039 62.300 -0.029 0.000 0.896 172 V CB 0.113 31.921 31.823 -0.024 0.000 1.025 172 V HN 0.359 nan 8.190 nan 0.000 0.475 173 F N 2.703 122.703 119.950 0.082 0.000 2.432 173 F HA 0.813 5.340 4.527 -0.001 0.000 0.329 173 F C 0.554 176.506 175.800 0.254 0.000 1.076 173 F CA -0.355 57.745 58.000 0.167 0.000 1.018 173 F CB 1.731 40.836 39.000 0.175 0.000 1.201 173 F HN 0.553 nan 8.300 nan 0.000 0.489 174 A N 2.201 125.245 122.820 0.374 0.000 2.475 174 A HA 0.695 5.014 4.320 -0.001 0.000 0.301 174 A C -1.443 175.950 177.584 -0.318 0.000 1.059 174 A CA -0.646 51.424 52.037 0.055 0.000 0.710 174 A CB 1.735 20.613 19.000 -0.204 0.000 1.288 174 A HN 0.655 nan 8.150 nan 0.000 0.408 175 N N 0.392 118.653 118.700 -0.733 0.000 2.287 175 N HA 0.313 5.053 4.740 -0.001 0.000 0.289 175 N C -0.435 174.697 175.510 -0.630 0.000 1.066 175 N CA -0.508 51.967 53.050 -0.960 0.000 0.841 175 N CB 1.381 38.742 38.487 -1.877 0.000 1.599 175 N HN 0.728 nan 8.380 nan 0.000 0.476 176 W N 0.028 121.173 121.300 -0.259 0.000 2.576 176 W HA 0.147 4.807 4.660 -0.001 0.000 0.270 176 W C 0.501 176.942 176.519 -0.129 0.000 1.255 176 W CA -0.265 56.993 57.345 -0.145 0.000 1.314 176 W CB 0.363 29.773 29.460 -0.083 0.000 1.101 176 W HN 0.404 nan 8.180 nan 0.000 0.595 177 D N 0.530 120.958 120.400 0.048 0.000 2.316 177 D HA 0.050 4.689 4.640 -0.001 0.000 0.245 177 D C 1.289 177.569 176.300 -0.033 0.000 1.171 177 D CA -0.036 54.002 54.000 0.063 0.000 0.856 177 D CB 1.861 42.771 40.800 0.183 0.000 1.090 177 D HN -0.002 nan 8.370 nan 0.000 0.476 178 V N 2.094 122.017 119.914 0.015 0.000 2.809 178 V HA -0.095 4.025 4.120 -0.001 0.000 0.256 178 V C 1.606 177.688 176.094 -0.019 0.000 1.080 178 V CA 0.897 63.194 62.300 -0.005 0.000 1.102 178 V CB -0.306 31.529 31.823 0.019 0.000 0.705 178 V HN 0.416 nan 8.190 nan 0.000 0.475 179 Q N 1.094 120.907 119.800 0.021 0.000 2.389 179 Q HA 0.337 4.677 4.340 -0.001 0.000 0.204 179 Q C 1.356 177.167 176.000 -0.315 0.000 0.944 179 Q CA 0.864 56.679 55.803 0.019 0.000 0.908 179 Q CB -0.091 28.793 28.738 0.243 0.000 1.002 179 Q HN 0.783 nan 8.270 nan 0.000 0.493 180 A N 3.001 125.522 122.820 -0.499 0.000 2.483 180 A HA 0.257 4.577 4.320 -0.001 0.000 0.238 180 A C -2.090 175.124 177.584 -0.617 0.000 1.070 180 A CA -0.867 50.522 52.037 -1.081 0.000 0.770 180 A CB -0.365 18.294 19.000 -0.567 0.000 1.008 180 A HN -0.023 nan 8.150 nan 0.000 0.497 181 P HA 0.100 nan 4.420 nan 0.000 0.269 181 P C -0.259 177.103 177.300 0.103 0.000 1.209 181 P CA -0.304 62.656 63.100 -0.233 0.000 0.776 181 P CB 0.464 32.000 31.700 -0.273 0.000 0.876 182 D N 2.406 122.831 120.400 0.042 0.000 2.362 182 D HA -0.073 4.567 4.640 -0.001 0.000 0.238 182 D C 1.126 177.268 176.300 -0.263 0.000 1.212 182 D CA -0.391 53.622 54.000 0.023 0.000 0.902 182 D CB 0.697 41.468 40.800 -0.049 0.000 1.180 182 D HN 0.103 nan 8.370 nan 0.000 0.445 183 L N 0.682 121.429 121.223 -0.794 0.000 2.013 183 L HA -0.228 4.112 4.340 -0.001 0.000 0.212 183 L C 2.342 178.899 176.870 -0.521 0.000 1.073 183 L CA 1.828 55.971 54.840 -1.162 0.000 0.753 183 L CB -0.745 40.575 42.059 -1.232 0.000 0.890 183 L HN 0.446 nan 8.230 nan 0.000 0.432 184 E N -1.002 119.002 120.200 -0.327 0.000 2.118 184 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 184 E C 1.951 178.473 176.600 -0.130 0.000 0.992 184 E CA 1.973 58.256 56.400 -0.195 0.000 0.804 184 E CB -0.244 29.395 29.700 -0.102 0.000 0.741 184 E HN 0.617 nan 8.360 nan 0.000 0.458 185 T N 0.289 114.781 114.554 -0.103 0.000 2.896 185 T HA -0.135 4.215 4.350 -0.001 0.000 0.263 185 T C 1.695 176.391 174.700 -0.006 0.000 1.050 185 T CA 0.840 62.895 62.100 -0.074 0.000 1.140 185 T CB -0.488 68.310 68.868 -0.116 0.000 0.877 185 T HN 0.232 nan 8.240 nan 0.000 0.457 186 Y N 2.076 122.328 120.300 -0.080 0.000 2.165 186 Y HA -0.139 4.410 4.550 -0.001 0.000 0.286 186 Y C 1.949 178.026 175.900 0.294 0.000 1.155 186 Y CA 1.264 59.477 58.100 0.188 0.000 1.164 186 Y CB -0.467 38.093 38.460 0.166 0.000 0.978 186 Y HN 0.118 nan 8.280 nan 0.000 0.513 187 L N -0.912 120.355 121.223 0.074 0.000 2.044 187 L HA 0.045 4.384 4.340 -0.001 0.000 0.205 187 L C 2.083 178.959 176.870 0.011 0.000 1.075 187 L CA 0.697 55.444 54.840 -0.154 0.000 0.747 187 L CB -1.375 40.439 42.059 -0.408 0.000 0.903 187 L HN 0.516 nan 8.230 nan 0.000 0.435 188 G N 1.534 110.347 108.800 0.022 0.000 2.574 188 G HA2 -0.417 3.543 3.960 -0.001 0.000 0.286 188 G HA3 -0.417 3.543 3.960 -0.001 0.000 0.286 188 G C 0.445 175.399 174.900 0.090 0.000 1.212 188 G CA 0.462 45.611 45.100 0.081 0.000 0.979 188 G HN 0.535 nan 8.290 nan 0.000 0.557 189 D N 1.450 121.959 120.400 0.182 0.000 2.378 189 D HA 0.354 4.994 4.640 -0.001 0.000 0.227 189 D C 2.080 178.508 176.300 0.214 0.000 1.012 189 D CA 1.593 55.712 54.000 0.199 0.000 0.905 189 D CB -0.519 40.443 40.800 0.269 0.000 0.895 189 D HN 0.979 nan 8.370 nan 0.000 0.532 190 A N 0.793 123.768 122.820 0.259 0.000 2.016 190 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 190 A C 2.279 179.898 177.584 0.059 0.000 1.162 190 A CA 0.398 52.562 52.037 0.211 0.000 0.662 190 A CB -0.411 18.745 19.000 0.259 0.000 0.812 190 A HN 0.105 nan 8.150 nan 0.000 0.450 191 R N 0.013 120.493 120.500 -0.033 0.000 2.112 191 R HA -0.167 4.172 4.340 -0.001 0.000 0.242 191 R C -0.589 175.728 176.300 0.028 0.000 1.137 191 R CA 2.159 58.215 56.100 -0.073 0.000 0.944 191 R CB -1.573 28.678 30.300 -0.082 0.000 0.857 191 R HN 0.433 nan 8.270 nan 0.000 0.435 192 P HA -0.200 nan 4.420 nan 0.000 0.216 192 P C 0.860 178.025 177.300 -0.225 0.000 1.153 192 P CA 1.660 64.645 63.100 -0.191 0.000 0.858 192 P CB -0.212 31.275 31.700 -0.355 0.000 0.789 193 Y N -0.964 119.228 120.300 -0.179 0.000 2.421 193 Y HA -0.033 4.517 4.550 -0.001 0.000 0.292 193 Y C 2.783 178.731 175.900 0.081 0.000 1.136 193 Y CA 0.947 58.964 58.100 -0.139 0.000 1.255 193 Y CB -0.972 37.330 38.460 -0.264 0.000 0.991 193 Y HN -0.136 nan 8.280 nan 0.000 0.552 194 M N -0.787 118.978 119.600 0.274 0.000 2.236 194 M HA -0.143 4.336 4.480 -0.001 0.000 0.266 194 M C 1.122 177.550 176.300 0.214 0.000 1.070 194 M CA 1.204 56.701 55.300 0.329 0.000 1.137 194 M CB -0.111 32.678 32.600 0.314 0.000 1.378 194 M HN 0.047 nan 8.290 nan 0.000 0.426 195 D N 0.312 120.812 120.400 0.167 0.000 2.310 195 D HA -0.078 4.561 4.640 -0.001 0.000 0.212 195 D C 2.049 178.369 176.300 0.034 0.000 0.965 195 D CA 0.913 54.960 54.000 0.078 0.000 0.879 195 D CB -0.170 40.649 40.800 0.033 0.000 0.921 195 D HN 0.149 nan 8.370 nan 0.000 0.510 196 V N 0.702 120.644 119.914 0.048 0.000 2.469 196 V HA -0.233 3.887 4.120 -0.001 0.000 0.251 196 V C 2.296 178.510 176.094 0.200 0.000 1.064 196 V CA 1.400 63.742 62.300 0.070 0.000 1.066 196 V CB -0.346 31.546 31.823 0.116 0.000 0.667 196 V HN 0.254 nan 8.190 nan 0.000 0.461 197 M N -1.358 118.368 119.600 0.210 0.000 2.552 197 M HA 0.148 4.627 4.480 -0.001 0.000 0.264 197 M C 1.762 178.121 176.300 0.098 0.000 1.159 197 M CA 1.314 56.742 55.300 0.214 0.000 1.176 197 M CB 0.330 32.993 32.600 0.106 0.000 1.327 197 M HN 0.244 nan 8.290 nan 0.000 0.481 198 L N -1.203 120.043 121.223 0.038 0.000 2.463 198 L HA 0.118 4.458 4.340 -0.001 0.000 0.219 198 L C 0.300 177.153 176.870 -0.029 0.000 1.088 198 L CA 0.216 55.052 54.840 -0.007 0.000 0.849 198 L CB 0.236 42.270 42.059 -0.042 0.000 1.012 198 L HN 0.085 nan 8.230 nan 0.000 0.468 199 D N -0.163 120.223 120.400 -0.024 0.000 2.963 199 D HA 0.163 4.803 4.640 -0.001 0.000 0.361 199 D C 1.080 177.357 176.300 -0.038 0.000 1.317 199 D CA 0.001 53.974 54.000 -0.045 0.000 0.832 199 D CB 0.448 41.209 40.800 -0.065 0.000 1.135 199 D HN -0.014 nan 8.370 nan 0.000 0.476 200 R N -0.766 119.719 120.500 -0.025 0.000 2.290 200 R HA 0.160 4.500 4.340 -0.001 0.000 0.197 200 R C 0.272 176.550 176.300 -0.038 0.000 0.913 200 R CA 0.528 56.599 56.100 -0.049 0.000 1.040 200 R CB 0.630 30.901 30.300 -0.048 0.000 0.992 200 R HN 0.175 nan 8.270 nan 0.000 0.500 201 T N -2.544 112.000 114.554 -0.018 0.000 2.923 201 T HA 0.226 4.575 4.350 -0.001 0.000 0.311 201 T C -2.379 172.310 174.700 -0.019 0.000 1.183 201 T CA -1.621 60.471 62.100 -0.014 0.000 1.020 201 T CB 2.385 71.259 68.868 0.011 0.000 1.165 201 T HN -0.267 nan 8.240 nan 0.000 0.482 202 P HA -0.103 nan 4.420 nan 0.000 0.216 202 P C 1.555 178.842 177.300 -0.020 0.000 1.150 202 P CA 1.318 64.403 63.100 -0.025 0.000 0.837 202 P CB -0.297 31.389 31.700 -0.024 0.000 0.786 203 A N -0.427 122.386 122.820 -0.010 0.000 2.067 203 A HA 0.269 4.588 4.320 -0.001 0.000 0.219 203 A C 1.413 178.994 177.584 -0.004 0.000 1.158 203 A CA 1.451 53.485 52.037 -0.006 0.000 0.661 203 A CB -1.391 17.610 19.000 0.002 0.000 0.801 203 A HN 0.441 nan 8.150 nan 0.000 0.452 204 G N -1.604 107.193 108.800 -0.004 0.000 2.642 204 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.231 204 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.231 204 G C 0.157 175.067 174.900 0.017 0.000 1.338 204 G CA 0.333 45.434 45.100 0.001 0.000 0.883 204 G HN 1.532 nan 8.290 nan 0.000 0.570 205 T N -2.864 111.718 114.554 0.047 0.000 2.952 205 T HA 0.769 5.118 4.350 -0.001 0.000 0.286 205 T C -0.269 174.413 174.700 -0.030 0.000 1.024 205 T CA -0.045 62.069 62.100 0.023 0.000 1.029 205 T CB 2.115 71.017 68.868 0.056 0.000 1.094 205 T HN 2.095 nan 8.240 nan 0.000 0.515 206 V N 0.233 120.022 119.914 -0.209 0.000 2.841 206 V HA 0.740 4.859 4.120 -0.001 0.000 0.310 206 V C -0.433 175.383 176.094 -0.463 0.000 1.090 206 V CA -0.934 61.154 62.300 -0.352 0.000 0.930 206 V CB 1.580 33.300 31.823 -0.172 0.000 1.014 206 V HN 1.442 nan 8.190 nan 0.000 0.425 207 A N 6.949 129.384 122.820 -0.641 0.000 2.409 207 A HA 0.596 4.916 4.320 -0.001 0.000 0.267 207 A C 0.090 177.568 177.584 -0.177 0.000 1.127 207 A CA -0.254 51.552 52.037 -0.385 0.000 0.795 207 A CB -0.116 18.494 19.000 -0.650 0.000 1.061 207 A HN 0.847 nan 8.150 nan 0.000 0.502 208 I N 2.434 122.976 120.570 -0.046 0.000 2.752 208 I HA 0.089 4.259 4.170 -0.001 0.000 0.287 208 I C 1.534 177.677 176.117 0.042 0.000 1.188 208 I CA 0.229 61.530 61.300 0.003 0.000 1.427 208 I CB 0.439 38.466 38.000 0.044 0.000 1.365 208 I HN 0.782 nan 8.210 nan 0.000 0.585 209 G N 3.873 112.686 108.800 0.023 0.000 2.630 209 G HA2 0.414 4.374 3.960 -0.001 0.000 0.236 209 G HA3 0.414 4.374 3.960 -0.001 0.000 0.236 209 G C 0.269 175.206 174.900 0.061 0.000 1.248 209 G CA 0.344 45.465 45.100 0.036 0.000 0.844 209 G HN 1.193 nan 8.290 nan 0.000 0.588 210 G N -0.582 108.247 108.800 0.048 0.000 2.879 210 G HA2 0.234 4.193 3.960 -0.001 0.000 0.686 210 G HA3 0.234 4.193 3.960 -0.001 0.000 0.686 210 G C -0.502 174.439 174.900 0.068 0.000 1.115 210 G CA 0.160 45.282 45.100 0.037 0.000 0.770 210 G HN 1.434 nan 8.290 nan 0.000 0.601 211 M N 2.109 121.713 119.600 0.006 0.000 2.085 211 M HA 0.584 5.063 4.480 -0.001 0.000 0.309 211 M C 0.078 176.372 176.300 -0.011 0.000 0.947 211 M CA -0.481 54.826 55.300 0.012 0.000 0.918 211 M CB 1.250 33.770 32.600 -0.134 0.000 1.504 211 M HN 0.620 nan 8.290 nan 0.000 0.420 212 Q N 3.953 123.825 119.800 0.119 0.000 2.304 212 Q HA 0.377 4.716 4.340 -0.001 0.000 0.260 212 Q C -1.054 175.048 176.000 0.169 0.000 0.965 212 Q CA 0.391 56.320 55.803 0.209 0.000 0.898 212 Q CB 1.004 29.991 28.738 0.415 0.000 1.196 212 Q HN 0.536 nan 8.270 nan 0.000 0.402 213 K N 2.828 123.320 120.400 0.154 0.000 2.482 213 K HA 0.575 4.895 4.320 -0.001 0.000 0.251 213 K C -1.481 175.343 176.600 0.373 0.000 0.936 213 K CA -0.657 55.631 56.287 0.002 0.000 0.791 213 K CB 1.557 33.766 32.500 -0.485 0.000 1.213 213 K HN 0.622 nan 8.250 nan 0.000 0.428 214 W N -0.229 121.158 121.300 0.145 0.000 3.025 214 W HA 0.633 5.292 4.660 -0.001 0.000 0.343 214 W C -1.881 174.777 176.519 0.232 0.000 1.246 214 W CA -1.083 56.361 57.345 0.166 0.000 1.178 214 W CB 0.425 29.974 29.460 0.147 0.000 1.463 214 W HN 0.106 nan 8.180 nan 0.000 0.578 215 V N 2.899 123.030 119.914 0.363 0.000 2.459 215 V HA 0.523 4.643 4.120 -0.001 0.000 0.295 215 V C -0.189 176.083 176.094 0.296 0.000 1.029 215 V CA -0.907 61.538 62.300 0.242 0.000 0.874 215 V CB 1.155 33.096 31.823 0.198 0.000 0.985 215 V HN 0.516 nan 8.190 nan 0.000 0.438 216 I N 6.335 127.054 120.570 0.249 0.000 2.436 216 I HA 0.382 4.552 4.170 -0.001 0.000 0.289 216 I C -2.328 173.906 176.117 0.196 0.000 1.010 216 I CA -2.058 59.411 61.300 0.282 0.000 1.098 216 I CB 2.870 41.113 38.000 0.404 0.000 1.266 216 I HN 0.422 nan 8.210 nan 0.000 0.434 217 P HA 0.082 nan 4.420 nan 0.000 0.241 217 P C -0.643 176.723 177.300 0.110 0.000 1.760 217 P CA -0.015 63.154 63.100 0.114 0.000 1.081 217 P CB -0.439 31.317 31.700 0.093 0.000 1.975 218 C N 0.005 119.373 119.300 0.113 0.000 3.285 218 C HA 0.478 4.937 4.460 -0.001 0.000 0.325 218 C C -0.224 174.817 174.990 0.086 0.000 1.304 218 C CA -1.211 57.871 59.018 0.107 0.000 1.319 218 C CB 1.164 28.966 27.740 0.103 0.000 1.640 218 C HN 0.333 nan 8.230 nan 0.000 0.477 219 N N 1.625 120.388 118.700 0.105 0.000 2.492 219 N HA 0.049 4.788 4.740 -0.001 0.000 0.260 219 N C 1.271 176.683 175.510 -0.165 0.000 1.215 219 N CA 0.424 53.450 53.050 -0.041 0.000 0.923 219 N CB 0.685 39.060 38.487 -0.185 0.000 1.092 219 N HN 1.008 nan 8.380 nan 0.000 0.448 220 W N 4.611 125.854 121.300 -0.096 0.000 2.374 220 W HA -0.078 4.581 4.660 -0.001 0.000 0.288 220 W C 0.859 177.166 176.519 -0.353 0.000 1.218 220 W CA 0.284 57.510 57.345 -0.197 0.000 1.245 220 W CB -0.516 28.964 29.460 0.033 0.000 1.126 220 W HN 0.506 nan 8.180 nan 0.000 0.545 221 K N 0.353 120.174 120.400 -0.966 0.000 2.209 221 K HA -0.116 4.203 4.320 -0.001 0.000 0.204 221 K C 1.872 178.133 176.600 -0.565 0.000 1.048 221 K CA 1.583 57.328 56.287 -0.904 0.000 0.940 221 K CB -0.646 31.243 32.500 -1.018 0.000 0.729 221 K HN 0.152 nan 8.250 nan 0.000 0.451 222 F N 1.074 120.681 119.950 -0.573 0.000 2.113 222 F HA -0.195 4.332 4.527 -0.001 0.000 0.297 222 F C 2.661 177.940 175.800 -0.868 0.000 1.103 222 F CA 0.896 58.457 58.000 -0.732 0.000 1.248 222 F CB -0.302 38.085 39.000 -1.022 0.000 0.999 222 F HN 0.028 nan 8.300 nan 0.000 0.475 223 A N 0.131 122.291 122.820 -1.100 0.000 1.898 223 A HA -0.078 4.241 4.320 -0.001 0.000 0.216 223 A C 2.333 179.456 177.584 -0.767 0.000 1.181 223 A CA 1.607 52.840 52.037 -1.340 0.000 0.620 223 A CB -1.259 16.365 19.000 -2.292 0.000 0.819 223 A HN 0.318 nan 8.150 nan 0.000 0.442 224 A N -0.509 121.921 122.820 -0.650 0.000 1.902 224 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 224 A C 2.067 179.652 177.584 0.001 0.000 1.181 224 A CA 1.782 53.739 52.037 -0.134 0.000 0.623 224 A CB -0.515 18.547 19.000 0.105 0.000 0.818 224 A HN 0.635 nan 8.150 nan 0.000 0.443 225 E N -0.647 119.490 120.200 -0.105 0.000 2.106 225 E HA -0.238 4.111 4.350 -0.001 0.000 0.192 225 E C 2.208 178.823 176.600 0.026 0.000 0.984 225 E CA 1.190 57.550 56.400 -0.066 0.000 0.806 225 E CB -0.147 29.534 29.700 -0.032 0.000 0.750 225 E HN 0.775 nan 8.360 nan 0.000 0.458 226 Q N -0.499 119.340 119.800 0.066 0.000 2.030 226 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 226 Q C 1.694 177.674 176.000 -0.034 0.000 0.986 226 Q CA 1.633 57.465 55.803 0.048 0.000 0.843 226 Q CB -0.103 28.744 28.738 0.183 0.000 0.904 226 Q HN 0.265 nan 8.270 nan 0.000 0.420 227 F N -0.959 119.017 119.950 0.043 0.000 2.748 227 F HA -0.050 4.476 4.527 -0.001 0.000 0.299 227 F C 2.198 178.104 175.800 0.176 0.000 1.154 227 F CA 0.226 58.290 58.000 0.107 0.000 1.446 227 F CB -0.286 38.875 39.000 0.268 0.000 1.112 227 F HN 0.305 nan 8.300 nan 0.000 0.584 228 C N -1.819 117.627 119.300 0.243 0.000 2.518 228 C HA 0.160 4.619 4.460 -0.001 0.000 0.283 228 C C 2.382 177.514 174.990 0.238 0.000 1.351 228 C CA 1.177 60.329 59.018 0.223 0.000 1.745 228 C CB -0.569 27.239 27.740 0.113 0.000 2.107 228 C HN 0.405 nan 8.230 nan 0.000 0.502 229 S N -1.479 114.282 115.700 0.101 0.000 2.648 229 S HA 0.165 4.634 4.470 -0.001 0.000 0.270 229 S C -0.427 174.178 174.600 0.008 0.000 1.034 229 S CA 0.051 58.313 58.200 0.103 0.000 1.376 229 S CB -0.364 62.853 63.200 0.029 0.000 1.227 229 S HN 0.542 nan 8.310 nan 0.000 0.676 230 D N 1.902 122.198 120.400 -0.174 0.000 2.622 230 D HA 0.317 4.956 4.640 -0.001 0.000 0.262 230 D C 0.699 177.036 176.300 0.061 0.000 1.189 230 D CA -0.238 53.765 54.000 0.005 0.000 0.985 230 D CB 0.713 41.536 40.800 0.038 0.000 0.994 230 D HN 0.315 nan 8.370 nan 0.000 0.513 231 M N 1.613 121.272 119.600 0.098 0.000 2.288 231 M HA -0.009 4.470 4.480 -0.001 0.000 0.266 231 M C 1.479 177.963 176.300 0.307 0.000 1.072 231 M CA 1.094 56.498 55.300 0.173 0.000 1.132 231 M CB -0.381 32.258 32.600 0.065 0.000 1.386 231 M HN 0.405 nan 8.290 nan 0.000 0.432 232 Y N 0.498 120.930 120.300 0.220 0.000 2.173 232 Y HA -0.448 4.102 4.550 -0.001 0.000 0.282 232 Y C 2.635 178.497 175.900 -0.062 0.000 1.192 232 Y CA 2.343 60.428 58.100 -0.026 0.000 1.176 232 Y CB -0.345 38.124 38.460 0.015 0.000 0.969 232 Y HN 0.582 nan 8.280 nan 0.000 0.519 233 H N -1.223 117.819 119.070 -0.046 0.000 2.389 233 H HA -0.046 4.509 4.556 -0.001 0.000 0.299 233 H C 2.081 177.333 175.328 -0.127 0.000 1.081 233 H CA 1.329 57.282 56.048 -0.159 0.000 1.345 233 H CB -0.724 28.979 29.762 -0.098 0.000 1.393 233 H HN 0.401 nan 8.280 nan 0.000 0.520 234 A N 1.085 123.417 122.820 -0.814 0.000 1.970 234 A HA 0.099 4.419 4.320 -0.001 0.000 0.216 234 A C 2.676 180.224 177.584 -0.060 0.000 1.170 234 A CA 0.958 52.771 52.037 -0.374 0.000 0.645 234 A CB -0.950 17.954 19.000 -0.161 0.000 0.816 234 A HN 0.590 nan 8.150 nan 0.000 0.447 235 G N -1.084 107.705 108.800 -0.017 0.000 2.813 235 G HA2 0.175 4.135 3.960 -0.001 0.000 0.209 235 G HA3 0.175 4.135 3.960 -0.001 0.000 0.209 235 G C 1.196 175.991 174.900 -0.174 0.000 1.150 235 G CA 1.599 46.731 45.100 0.053 0.000 0.785 235 G HN 0.617 nan 8.290 nan 0.000 0.535 236 T N -2.501 111.882 114.554 -0.286 0.000 3.422 236 T HA 0.156 4.505 4.350 -0.001 0.000 0.192 236 T C 2.041 176.603 174.700 -0.229 0.000 0.857 236 T CA 1.588 63.498 62.100 -0.316 0.000 1.400 236 T CB 0.123 68.682 68.868 -0.515 0.000 1.864 236 T HN 0.119 nan 8.240 nan 0.000 0.415 237 T N -1.800 112.603 114.554 -0.253 0.000 2.954 237 T HA 0.197 4.546 4.350 -0.001 0.000 0.252 237 T C 1.933 176.491 174.700 -0.237 0.000 0.983 237 T CA 0.618 62.593 62.100 -0.209 0.000 0.941 237 T CB -0.644 68.112 68.868 -0.187 0.000 1.141 237 T HN 0.336 nan 8.240 nan 0.000 0.500 238 T N 1.688 116.058 114.554 -0.307 0.000 2.746 238 T HA -0.081 4.268 4.350 -0.001 0.000 0.267 238 T C 1.035 175.410 174.700 -0.541 0.000 1.039 238 T CA 1.313 63.149 62.100 -0.440 0.000 1.142 238 T CB -0.304 68.265 68.868 -0.499 0.000 0.866 238 T HN 0.500 nan 8.240 nan 0.000 0.444 239 H N -0.028 118.891 119.070 -0.252 0.000 2.486 239 H HA 0.408 4.963 4.556 -0.001 0.000 0.284 239 H C 1.624 176.716 175.328 -0.393 0.000 1.103 239 H CA -0.359 55.425 56.048 -0.439 0.000 1.089 239 H CB -0.199 29.219 29.762 -0.573 0.000 1.603 239 H HN 0.261 nan 8.280 nan 0.000 0.557 240 L N 0.770 121.889 121.223 -0.173 0.000 2.013 240 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 240 L C 2.482 179.266 176.870 -0.143 0.000 1.073 240 L CA 2.052 56.812 54.840 -0.134 0.000 0.753 240 L CB -0.302 41.688 42.059 -0.115 0.000 0.890 240 L HN 0.287 nan 8.230 nan 0.000 0.432 241 S N -0.808 114.796 115.700 -0.160 0.000 2.453 241 S HA -0.053 4.416 4.470 -0.001 0.000 0.231 241 S C 2.011 176.506 174.600 -0.174 0.000 1.005 241 S CA 0.635 58.752 58.200 -0.138 0.000 0.949 241 S CB -0.654 62.476 63.200 -0.116 0.000 0.774 241 S HN 0.434 nan 8.310 nan 0.000 0.510 242 G N 2.092 110.694 108.800 -0.330 0.000 2.402 242 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.216 242 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.216 242 G C 1.361 176.152 174.900 -0.181 0.000 1.162 242 G CA 0.844 45.656 45.100 -0.479 0.000 0.777 242 G HN 0.549 nan 8.290 nan 0.000 0.539 243 I N 0.063 120.533 120.570 -0.168 0.000 2.226 243 I HA -0.119 4.051 4.170 -0.001 0.000 0.245 243 I C 2.536 178.658 176.117 0.009 0.000 1.100 243 I CA 0.501 61.818 61.300 0.029 0.000 1.374 243 I CB -0.125 37.889 38.000 0.024 0.000 1.057 243 I HN 0.142 nan 8.210 nan 0.000 0.413 244 L N 0.831 122.033 121.223 -0.035 0.000 2.131 244 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 244 L C 2.424 179.285 176.870 -0.015 0.000 1.092 244 L CA 1.926 56.750 54.840 -0.027 0.000 0.759 244 L CB -0.559 41.474 42.059 -0.045 0.000 0.903 244 L HN 0.201 nan 8.230 nan 0.000 0.435 245 A N -1.249 121.562 122.820 -0.015 0.000 2.066 245 A HA 0.107 4.427 4.320 -0.001 0.000 0.218 245 A C 2.168 179.769 177.584 0.028 0.000 1.157 245 A CA 1.075 53.112 52.037 -0.000 0.000 0.670 245 A CB -0.925 18.071 19.000 -0.007 0.000 0.804 245 A HN 0.488 nan 8.150 nan 0.000 0.453 246 G N -0.220 108.610 108.800 0.050 0.000 2.796 246 G HA2 0.334 4.293 3.960 -0.001 0.000 0.210 246 G HA3 0.334 4.293 3.960 -0.001 0.000 0.210 246 G C 0.734 175.657 174.900 0.038 0.000 1.146 246 G CA 0.426 45.563 45.100 0.062 0.000 0.779 246 G HN 0.628 nan 8.290 nan 0.000 0.535 247 I N -1.018 119.568 120.570 0.026 0.000 2.713 247 I HA 0.518 4.688 4.170 -0.001 0.000 0.300 247 I C -2.399 173.725 176.117 0.012 0.000 1.009 247 I CA -2.426 58.883 61.300 0.015 0.000 1.305 247 I CB 0.811 38.816 38.000 0.009 0.000 1.430 247 I HN -0.252 nan 8.210 nan 0.000 0.546 248 P HA 0.095 nan 4.420 nan 0.000 0.267 248 P C -2.146 175.156 177.300 0.004 0.000 1.201 248 P CA -0.693 62.411 63.100 0.008 0.000 0.775 248 P CB -0.215 31.489 31.700 0.007 0.000 0.854 249 P HA -0.161 nan 4.420 nan 0.000 0.218 249 P C 1.117 178.416 177.300 -0.002 0.000 1.148 249 P CA 1.420 64.519 63.100 -0.002 0.000 0.822 249 P CB 0.135 31.834 31.700 -0.002 0.000 0.784 250 E N -1.062 119.137 120.200 -0.001 0.000 2.072 250 E HA -0.035 4.314 4.350 -0.001 0.000 0.190 250 E C 1.170 177.769 176.600 -0.001 0.000 0.982 250 E CA 0.438 56.838 56.400 -0.001 0.000 0.803 250 E CB -0.509 29.192 29.700 0.001 0.000 0.755 250 E HN 0.224 nan 8.360 nan 0.000 0.453 251 M N 1.701 121.301 119.600 -0.000 0.000 2.238 251 M HA 0.033 4.512 4.480 -0.001 0.000 0.347 251 M C -0.644 175.654 176.300 -0.004 0.000 1.173 251 M CA 0.032 55.332 55.300 -0.001 0.000 1.147 251 M CB 0.515 33.116 32.600 0.001 0.000 1.547 251 M HN 0.007 nan 8.290 nan 0.000 0.455 252 D N 3.667 124.064 120.400 -0.005 0.000 2.714 252 D HA 0.176 4.816 4.640 -0.001 0.000 0.278 252 D C 0.371 176.665 176.300 -0.010 0.000 1.102 252 D CA -0.618 53.377 54.000 -0.009 0.000 1.108 252 D CB 0.563 41.357 40.800 -0.011 0.000 1.444 252 D HN 0.694 nan 8.370 nan 0.000 0.568 253 L N 0.498 121.712 121.223 -0.015 0.000 2.551 253 L HA -0.181 4.158 4.340 -0.001 0.000 0.230 253 L C 2.335 179.197 176.870 -0.013 0.000 1.163 253 L CA 1.395 56.225 54.840 -0.016 0.000 0.826 253 L CB -0.544 41.501 42.059 -0.024 0.000 0.943 253 L HN 0.442 nan 8.230 nan 0.000 0.452 254 S N -0.871 114.824 115.700 -0.010 0.000 2.335 254 S HA -0.205 4.264 4.470 -0.001 0.000 0.217 254 S C 1.855 176.453 174.600 -0.004 0.000 1.032 254 S CA 0.537 58.733 58.200 -0.006 0.000 0.985 254 S CB -0.338 62.858 63.200 -0.005 0.000 0.896 254 S HN 0.320 nan 8.310 nan 0.000 0.445 255 Q N 2.016 121.814 119.800 -0.003 0.000 2.291 255 Q HA 0.393 4.733 4.340 -0.001 0.000 0.205 255 Q C 0.955 176.953 176.000 -0.002 0.000 0.970 255 Q CA 0.825 56.628 55.803 -0.001 0.000 0.876 255 Q CB -0.648 28.090 28.738 0.000 0.000 0.935 255 Q HN 0.725 nan 8.270 nan 0.000 0.455 256 A N 1.454 124.271 122.820 -0.004 0.000 2.507 256 A HA 0.011 4.330 4.320 -0.001 0.000 0.281 256 A C -0.097 177.482 177.584 -0.009 0.000 1.154 256 A CA -0.120 51.913 52.037 -0.005 0.000 0.828 256 A CB -0.343 18.654 19.000 -0.006 0.000 1.069 256 A HN 0.132 nan 8.150 nan 0.000 0.522 257 Q N 2.413 122.206 119.800 -0.012 0.000 2.281 257 Q HA 0.356 4.696 4.340 -0.001 0.000 0.267 257 Q C -0.616 175.361 176.000 -0.037 0.000 1.053 257 Q CA 0.447 56.239 55.803 -0.017 0.000 0.905 257 Q CB 0.024 28.753 28.738 -0.015 0.000 1.195 257 Q HN 0.637 nan 8.270 nan 0.000 0.398 258 I N 7.757 128.312 120.570 -0.025 0.000 2.322 258 I HA 0.267 4.436 4.170 -0.001 0.000 0.292 258 I C -1.900 174.185 176.117 -0.054 0.000 1.060 258 I CA -2.105 59.175 61.300 -0.032 0.000 1.309 258 I CB 0.749 38.759 38.000 0.016 0.000 1.415 258 I HN 0.548 nan 8.210 nan 0.000 0.492 259 P HA 0.118 nan 4.420 nan 0.000 0.276 259 P C 0.617 177.933 177.300 0.027 0.000 1.243 259 P CA -0.260 62.700 63.100 -0.232 0.000 0.768 259 P CB 0.696 31.929 31.700 -0.778 0.000 0.856 260 T N -0.619 114.020 114.554 0.141 0.000 3.023 260 T HA 0.223 4.573 4.350 -0.001 0.000 0.253 260 T C 0.462 175.345 174.700 0.305 0.000 1.038 260 T CA 0.048 62.318 62.100 0.283 0.000 0.962 260 T CB 0.097 69.103 68.868 0.230 0.000 1.018 260 T HN 0.184 nan 8.240 nan 0.000 0.521 261 K N 0.629 121.166 120.400 0.229 0.000 2.345 261 K HA 0.697 5.016 4.320 -0.001 0.000 0.255 261 K C -0.335 176.343 176.600 0.130 0.000 0.934 261 K CA -0.812 55.604 56.287 0.215 0.000 0.801 261 K CB 2.234 34.854 32.500 0.201 0.000 1.137 261 K HN 0.316 nan 8.250 nan 0.000 0.424 262 G N 1.555 110.317 108.800 -0.063 0.000 2.427 262 G HA2 0.286 4.245 3.960 -0.001 0.000 0.306 262 G HA3 0.286 4.245 3.960 -0.001 0.000 0.306 262 G C -1.588 172.972 174.900 -0.567 0.000 1.280 262 G CA -0.550 44.371 45.100 -0.299 0.000 0.837 262 G HN 0.493 nan 8.290 nan 0.000 0.482 263 N N -0.710 117.293 118.700 -1.162 0.000 2.831 263 N HA 0.580 5.319 4.740 -0.001 0.000 0.276 263 N C -1.383 173.074 175.510 -1.754 0.000 1.416 263 N CA -0.528 51.746 53.050 -1.293 0.000 0.799 263 N CB 2.389 40.242 38.487 -1.056 0.000 1.554 263 N HN 0.676 nan 8.380 nan 0.000 0.541 264 Q N 0.669 119.737 119.800 -1.220 0.000 2.284 264 Q HA 0.368 4.708 4.340 -0.001 0.000 0.269 264 Q C -1.913 173.886 176.000 -0.335 0.000 1.026 264 Q CA -0.573 54.736 55.803 -0.824 0.000 0.831 264 Q CB 1.795 30.257 28.738 -0.460 0.000 1.322 264 Q HN 0.509 nan 8.270 nan 0.000 0.419 265 F N 3.429 123.235 119.950 -0.240 0.000 2.421 265 F HA 0.597 5.123 4.527 -0.001 0.000 0.337 265 F C -0.993 174.727 175.800 -0.135 0.000 1.105 265 F CA -0.661 57.254 58.000 -0.142 0.000 1.049 265 F CB 1.232 39.962 39.000 -0.450 0.000 1.139 265 F HN 0.564 nan 8.300 nan 0.000 0.479 266 R N 5.178 125.099 120.500 -0.966 0.000 2.393 266 R HA 0.726 5.065 4.340 -0.001 0.000 0.315 266 R C -0.827 174.666 176.300 -1.346 0.000 0.952 266 R CA -0.775 54.764 56.100 -0.935 0.000 0.842 266 R CB 1.244 31.282 30.300 -0.437 0.000 1.163 266 R HN 0.927 nan 8.270 nan 0.000 0.450 267 A N 3.106 125.256 122.820 -1.117 0.000 2.448 267 A HA 0.314 4.633 4.320 -0.001 0.000 0.239 267 A C 1.161 178.631 177.584 -0.190 0.000 1.080 267 A CA 0.572 52.329 52.037 -0.466 0.000 0.779 267 A CB 0.348 19.324 19.000 -0.040 0.000 1.026 267 A HN 1.014 nan 8.150 nan 0.000 0.499 268 A N 0.532 123.386 122.820 0.057 0.000 1.873 268 A HA 0.147 4.467 4.320 -0.001 0.000 0.215 268 A C 0.636 178.291 177.584 0.118 0.000 1.186 268 A CA 1.442 53.533 52.037 0.090 0.000 0.616 268 A CB -0.253 18.844 19.000 0.162 0.000 0.823 268 A HN 1.145 nan 8.150 nan 0.000 0.442 269 W N -2.720 118.523 121.300 -0.095 0.000 3.129 269 W HA 0.465 5.124 4.660 -0.001 0.000 0.333 269 W C 0.464 176.723 176.519 -0.434 0.000 1.141 269 W CA 0.199 57.441 57.345 -0.173 0.000 1.224 269 W CB 1.518 30.941 29.460 -0.063 0.000 1.393 269 W HN 0.769 nan 8.180 nan 0.000 0.499 270 G N 1.940 109.788 108.800 -1.587 0.000 2.255 270 G HA2 0.144 4.103 3.960 -0.001 0.000 0.196 270 G HA3 0.144 4.103 3.960 -0.001 0.000 0.196 270 G C 0.960 174.576 174.900 -2.140 0.000 0.998 270 G CA 0.426 44.075 45.100 -2.419 0.000 0.656 270 G HN 2.113 nan 8.290 nan 0.000 0.490 271 G N -0.082 107.944 108.800 -1.291 0.000 2.148 271 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.254 271 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.254 271 G C 0.258 174.883 174.900 -0.458 0.000 0.981 271 G CA 0.831 45.442 45.100 -0.815 0.000 0.670 271 G HN 1.374 nan 8.290 nan 0.000 0.528 272 H N 0.419 119.364 119.070 -0.208 0.000 2.707 272 H HA 0.561 5.117 4.556 -0.001 0.000 0.359 272 H C 0.804 176.089 175.328 -0.071 0.000 1.113 272 H CA 0.680 56.716 56.048 -0.020 0.000 1.422 272 H CB 1.327 31.125 29.762 0.059 0.000 1.443 272 H HN 0.739 nan 8.280 nan 0.000 0.591 273 G N -0.379 108.510 108.800 0.148 0.000 2.704 273 G HA2 0.433 4.392 3.960 -0.001 0.000 0.293 273 G HA3 0.433 4.392 3.960 -0.001 0.000 0.293 273 G C -1.237 173.764 174.900 0.168 0.000 1.421 273 G CA -0.471 44.663 45.100 0.058 0.000 0.870 273 G HN 0.626 nan 8.290 nan 0.000 0.492 274 S N -1.344 114.451 115.700 0.159 0.000 2.579 274 S HA 0.896 5.366 4.470 -0.001 0.000 0.272 274 S C -0.290 174.270 174.600 -0.066 0.000 1.141 274 S CA 0.129 58.379 58.200 0.082 0.000 0.843 274 S CB 1.797 65.054 63.200 0.096 0.000 1.122 274 S HN 1.817 nan 8.310 nan 0.000 0.468 275 G N 1.236 109.697 108.800 -0.565 0.000 2.690 275 G HA2 0.769 4.729 3.960 -0.001 0.000 0.293 275 G HA3 0.769 4.729 3.960 -0.001 0.000 0.293 275 G C -1.878 172.778 174.900 -0.407 0.000 1.399 275 G CA -0.604 44.047 45.100 -0.749 0.000 0.890 275 G HN 1.009 nan 8.290 nan 0.000 0.485 276 W N -0.019 120.991 121.300 -0.483 0.000 3.248 276 W HA 0.686 5.345 4.660 -0.001 0.000 0.311 276 W C -1.778 174.549 176.519 -0.319 0.000 1.258 276 W CA -1.867 55.285 57.345 -0.322 0.000 1.191 276 W CB 0.700 30.052 29.460 -0.179 0.000 1.389 276 W HN 0.565 nan 8.180 nan 0.000 0.561 277 Y N 1.111 121.477 120.300 0.109 0.000 2.298 277 Y HA 0.547 5.097 4.550 -0.001 0.000 0.329 277 Y C 0.309 176.331 175.900 0.203 0.000 1.293 277 Y CA -0.810 57.323 58.100 0.055 0.000 1.388 277 Y CB 1.385 39.893 38.460 0.081 0.000 1.309 277 Y HN 0.239 nan 8.280 nan 0.000 0.544 278 V N 2.741 122.879 119.914 0.373 0.000 2.487 278 V HA 0.185 4.304 4.120 -0.001 0.000 0.298 278 V C -0.155 176.088 176.094 0.249 0.000 1.028 278 V CA -0.667 61.837 62.300 0.339 0.000 0.860 278 V CB 1.297 33.316 31.823 0.326 0.000 0.991 278 V HN 1.015 nan 8.190 nan 0.000 0.427 279 D N 2.266 122.805 120.400 0.231 0.000 4.271 279 D HA -0.221 4.419 4.640 -0.001 0.000 0.214 279 D C 0.810 177.185 176.300 0.125 0.000 1.148 279 D CA 2.072 56.170 54.000 0.164 0.000 2.322 279 D CB -0.336 40.549 40.800 0.142 0.000 1.183 279 D HN 0.733 nan 8.370 nan 0.000 0.405 280 E N 3.265 123.523 120.200 0.097 0.000 2.265 280 E HA 0.209 4.558 4.350 -0.001 0.000 0.272 280 E C -2.028 174.585 176.600 0.022 0.000 1.067 280 E CA -0.916 55.511 56.400 0.046 0.000 0.900 280 E CB 0.973 30.683 29.700 0.017 0.000 1.017 280 E HN 0.119 nan 8.360 nan 0.000 0.431 281 P HA 0.176 nan 4.420 nan 0.000 0.236 281 P C 0.778 178.077 177.300 -0.002 0.000 1.749 281 P CA -0.122 63.000 63.100 0.038 0.000 0.994 281 P CB 0.717 32.455 31.700 0.063 0.000 1.599 282 G N 1.906 110.676 108.800 -0.049 0.000 2.511 282 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.216 282 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.216 282 G C 1.653 176.531 174.900 -0.036 0.000 1.218 282 G CA 1.438 46.505 45.100 -0.055 0.000 0.788 282 G HN 0.427 nan 8.290 nan 0.000 0.560 283 S N 0.382 116.049 115.700 -0.056 0.000 2.387 283 S HA 0.004 4.473 4.470 -0.001 0.000 0.226 283 S C 2.305 176.926 174.600 0.034 0.000 1.026 283 S CA 1.191 59.409 58.200 0.030 0.000 0.972 283 S CB -0.422 62.836 63.200 0.097 0.000 0.814 283 S HN 0.194 nan 8.310 nan 0.000 0.477 284 L N 1.175 122.415 121.223 0.030 0.000 2.042 284 L HA 0.078 4.418 4.340 -0.001 0.000 0.210 284 L C 2.290 179.131 176.870 -0.048 0.000 1.076 284 L CA 1.510 56.352 54.840 0.003 0.000 0.749 284 L CB -0.830 41.254 42.059 0.042 0.000 0.893 284 L HN 0.404 nan 8.230 nan 0.000 0.432 285 L N -0.899 120.308 121.223 -0.028 0.000 2.093 285 L HA -0.049 4.290 4.340 -0.001 0.000 0.208 285 L C 2.430 179.258 176.870 -0.069 0.000 1.085 285 L CA 1.658 56.469 54.840 -0.048 0.000 0.755 285 L CB -0.546 41.504 42.059 -0.016 0.000 0.904 285 L HN 0.282 nan 8.230 nan 0.000 0.435 286 A N -1.527 121.275 122.820 -0.031 0.000 1.968 286 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 286 A C 2.139 179.709 177.584 -0.024 0.000 1.169 286 A CA 1.613 53.647 52.037 -0.005 0.000 0.638 286 A CB -0.670 18.357 19.000 0.045 0.000 0.812 286 A HN 0.267 nan 8.150 nan 0.000 0.446 287 V N -0.772 119.099 119.914 -0.071 0.000 2.273 287 V HA -0.111 4.008 4.120 -0.001 0.000 0.242 287 V C 2.308 178.225 176.094 -0.294 0.000 1.035 287 V CA 1.656 63.850 62.300 -0.176 0.000 1.013 287 V CB -0.424 31.256 31.823 -0.239 0.000 0.652 287 V HN 0.469 nan 8.190 nan 0.000 0.452 288 M N -0.774 118.612 119.600 -0.356 0.000 2.382 288 M HA 0.357 4.836 4.480 -0.001 0.000 0.247 288 M C 0.963 176.761 176.300 -0.835 0.000 1.104 288 M CA 0.909 55.862 55.300 -0.578 0.000 1.030 288 M CB -0.116 32.256 32.600 -0.380 0.000 1.424 288 M HN 0.548 nan 8.290 nan 0.000 0.486 289 G N 1.601 110.069 108.800 -0.552 0.000 2.756 289 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.678 289 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.678 289 G C -2.332 172.471 174.900 -0.162 0.000 1.349 289 G CA -0.506 44.388 45.100 -0.343 0.000 0.847 289 G HN 0.098 nan 8.290 nan 0.000 0.548 290 P HA -0.019 nan 4.420 nan 0.000 0.219 290 P C 1.517 178.821 177.300 0.007 0.000 1.150 290 P CA 1.505 64.596 63.100 -0.016 0.000 0.814 290 P CB 0.069 31.772 31.700 0.006 0.000 0.787 291 K N -0.290 120.110 120.400 -0.000 0.000 2.062 291 K HA -0.014 4.306 4.320 -0.001 0.000 0.205 291 K C 2.157 178.786 176.600 0.049 0.000 1.051 291 K CA 0.975 57.281 56.287 0.033 0.000 0.941 291 K CB -0.641 31.875 32.500 0.027 0.000 0.719 291 K HN -0.041 nan 8.250 nan 0.000 0.440 292 V N 1.448 121.328 119.914 -0.056 0.000 2.307 292 V HA -0.229 3.891 4.120 -0.001 0.000 0.245 292 V C 2.123 178.285 176.094 0.112 0.000 1.045 292 V CA 2.079 64.325 62.300 -0.090 0.000 1.024 292 V CB -0.644 30.914 31.823 -0.441 0.000 0.651 292 V HN 0.391 nan 8.190 nan 0.000 0.449 293 T N -0.686 113.898 114.554 0.050 0.000 2.788 293 T HA -0.277 4.072 4.350 -0.001 0.000 0.268 293 T C 1.919 176.741 174.700 0.204 0.000 1.044 293 T CA 1.841 64.017 62.100 0.127 0.000 1.139 293 T CB -0.225 68.675 68.868 0.052 0.000 0.867 293 T HN 0.401 nan 8.240 nan 0.000 0.454 294 Q N 0.304 120.202 119.800 0.164 0.000 2.049 294 Q HA -0.060 4.280 4.340 -0.001 0.000 0.198 294 Q C 1.923 178.045 176.000 0.202 0.000 0.971 294 Q CA 1.424 57.319 55.803 0.154 0.000 0.833 294 Q CB -0.707 28.100 28.738 0.115 0.000 0.896 294 Q HN 0.696 nan 8.270 nan 0.000 0.434 295 Y N -0.823 119.560 120.300 0.139 0.000 2.207 295 Y HA -0.255 4.294 4.550 -0.001 0.000 0.287 295 Y C 1.953 177.990 175.900 0.230 0.000 1.156 295 Y CA 2.049 60.252 58.100 0.171 0.000 1.182 295 Y CB -0.347 38.236 38.460 0.206 0.000 0.979 295 Y HN 0.367 nan 8.280 nan 0.000 0.521 296 W N 0.764 122.180 121.300 0.194 0.000 2.418 296 W HA -0.153 4.506 4.660 -0.001 0.000 0.292 296 W C 1.872 178.406 176.519 0.024 0.000 1.213 296 W CA 2.256 59.676 57.345 0.126 0.000 1.283 296 W CB -0.095 29.479 29.460 0.191 0.000 1.119 296 W HN 0.310 nan 8.180 nan 0.000 0.542 297 T N -2.975 111.661 114.554 0.137 0.000 3.023 297 T HA 0.129 4.479 4.350 -0.001 0.000 0.249 297 T C 0.478 175.164 174.700 -0.023 0.000 1.050 297 T CA 0.254 62.379 62.100 0.041 0.000 1.088 297 T CB 0.579 69.526 68.868 0.132 0.000 0.946 297 T HN -0.203 nan 8.240 nan 0.000 0.480 298 E N 0.173 120.364 120.200 -0.015 0.000 2.445 298 E HA 0.625 4.974 4.350 -0.001 0.000 0.273 298 E C 0.259 176.822 176.600 -0.062 0.000 0.961 298 E CA -0.088 56.292 56.400 -0.033 0.000 0.807 298 E CB 1.700 31.403 29.700 0.005 0.000 1.362 298 E HN 0.484 nan 8.360 nan 0.000 0.453 299 G N 0.559 109.328 108.800 -0.053 0.000 2.685 299 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.387 299 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.387 299 G C -2.222 172.624 174.900 -0.091 0.000 1.324 299 G CA -0.343 44.724 45.100 -0.055 0.000 0.878 299 G HN 0.399 nan 8.290 nan 0.000 0.527 300 P HA 0.006 nan 4.420 nan 0.000 0.215 300 P C 2.244 179.466 177.300 -0.131 0.000 1.153 300 P CA 3.078 66.130 63.100 -0.079 0.000 0.853 300 P CB -0.100 31.575 31.700 -0.041 0.000 0.788 301 A N -0.174 122.521 122.820 -0.208 0.000 1.930 301 A HA -0.023 4.296 4.320 -0.001 0.000 0.217 301 A C 2.300 179.671 177.584 -0.354 0.000 1.175 301 A CA 1.914 53.760 52.037 -0.319 0.000 0.627 301 A CB -1.499 17.113 19.000 -0.646 0.000 0.815 301 A HN 0.198 nan 8.150 nan 0.000 0.443 302 A N -0.386 122.218 122.820 -0.361 0.000 1.970 302 A HA -0.038 4.281 4.320 -0.001 0.000 0.216 302 A C 1.857 179.294 177.584 -0.245 0.000 1.170 302 A CA 1.429 53.261 52.037 -0.342 0.000 0.645 302 A CB -0.345 18.483 19.000 -0.287 0.000 0.816 302 A HN 0.596 nan 8.150 nan 0.000 0.447 303 E N -0.697 119.396 120.200 -0.179 0.000 2.107 303 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 303 E C 1.824 178.348 176.600 -0.127 0.000 0.982 303 E CA 0.922 57.243 56.400 -0.132 0.000 0.809 303 E CB -0.150 29.492 29.700 -0.096 0.000 0.756 303 E HN 0.481 nan 8.360 nan 0.000 0.459 304 L N 0.667 121.810 121.223 -0.133 0.000 2.141 304 L HA -0.035 4.305 4.340 -0.001 0.000 0.209 304 L C 2.020 178.817 176.870 -0.122 0.000 1.094 304 L CA 1.673 56.447 54.840 -0.110 0.000 0.763 304 L CB -0.487 41.514 42.059 -0.097 0.000 0.908 304 L HN 0.031 nan 8.230 nan 0.000 0.437 305 A N -0.941 121.775 122.820 -0.173 0.000 1.897 305 A HA -0.199 4.121 4.320 -0.001 0.000 0.215 305 A C 2.321 179.803 177.584 -0.170 0.000 1.181 305 A CA 1.441 53.362 52.037 -0.193 0.000 0.620 305 A CB -0.636 18.180 19.000 -0.305 0.000 0.821 305 A HN 0.553 nan 8.150 nan 0.000 0.443 306 E N -0.507 119.590 120.200 -0.172 0.000 2.204 306 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 306 E C 2.158 178.698 176.600 -0.100 0.000 0.990 306 E CA 1.188 57.502 56.400 -0.144 0.000 0.821 306 E CB -0.079 29.539 29.700 -0.136 0.000 0.750 306 E HN 0.797 nan 8.360 nan 0.000 0.477 307 Q N 0.439 120.189 119.800 -0.084 0.000 2.020 307 Q HA -0.168 4.172 4.340 -0.001 0.000 0.198 307 Q C 2.127 178.117 176.000 -0.017 0.000 0.974 307 Q CA 1.188 56.960 55.803 -0.052 0.000 0.829 307 Q CB 0.044 28.749 28.738 -0.056 0.000 0.894 307 Q HN 0.145 nan 8.270 nan 0.000 0.433 308 R N -0.223 120.262 120.500 -0.026 0.000 2.115 308 R HA -0.035 4.305 4.340 -0.001 0.000 0.230 308 R C 1.765 178.119 176.300 0.091 0.000 1.111 308 R CA 1.111 57.224 56.100 0.022 0.000 0.976 308 R CB 0.030 30.319 30.300 -0.018 0.000 0.870 308 R HN 0.312 nan 8.270 nan 0.000 0.445 309 L N -1.154 120.050 121.223 -0.032 0.000 2.808 309 L HA 0.292 4.631 4.340 -0.001 0.000 0.246 309 L C 1.854 178.607 176.870 -0.194 0.000 1.153 309 L CA -0.234 54.515 54.840 -0.151 0.000 0.956 309 L CB 0.751 42.702 42.059 -0.179 0.000 1.270 309 L HN 0.171 nan 8.230 nan 0.000 0.528 310 G N 0.297 109.048 108.800 -0.083 0.000 2.421 310 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 310 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 310 G C 1.466 176.322 174.900 -0.075 0.000 1.143 310 G CA 0.692 45.739 45.100 -0.087 0.000 0.784 310 G HN 0.601 nan 8.290 nan 0.000 0.541 311 H N 0.717 119.731 119.070 -0.094 0.000 2.547 311 H HA -0.027 4.529 4.556 -0.001 0.000 0.272 311 H C 2.019 177.297 175.328 -0.083 0.000 0.989 311 H CA 1.580 57.581 56.048 -0.078 0.000 1.214 311 H CB -0.870 28.854 29.762 -0.063 0.000 1.389 311 H HN 0.372 nan 8.280 nan 0.000 0.577 312 T N -3.089 111.114 114.554 -0.585 0.000 3.055 312 T HA 0.213 4.563 4.350 -0.001 0.000 0.265 312 T C 1.687 176.224 174.700 -0.271 0.000 1.111 312 T CA 0.773 62.608 62.100 -0.441 0.000 1.118 312 T CB -0.375 68.208 68.868 -0.475 0.000 0.909 312 T HN 0.631 nan 8.240 nan 0.000 0.501 313 G N 0.854 109.516 108.800 -0.231 0.000 2.131 313 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.201 313 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.201 313 G C -0.185 174.558 174.900 -0.262 0.000 1.000 313 G CA -0.053 44.936 45.100 -0.186 0.000 0.680 313 G HN 0.549 nan 8.290 nan 0.000 0.514 314 M N 0.948 120.366 119.600 -0.305 0.000 2.253 314 M HA 0.407 4.887 4.480 -0.001 0.000 0.314 314 M C -2.599 173.522 176.300 -0.299 0.000 1.019 314 M CA -1.941 53.135 55.300 -0.374 0.000 0.932 314 M CB 2.718 35.089 32.600 -0.381 0.000 1.606 314 M HN -0.042 nan 8.290 nan 0.000 0.430 315 P HA 0.141 nan 4.420 nan 0.000 0.258 315 P C 0.801 178.029 177.300 -0.119 0.000 1.647 315 P CA -0.435 62.549 63.100 -0.193 0.000 1.099 315 P CB 0.055 31.651 31.700 -0.173 0.000 1.604 316 V N 2.207 122.034 119.914 -0.146 0.000 2.594 316 V HA -0.238 3.882 4.120 -0.001 0.000 0.253 316 V C 1.951 177.973 176.094 -0.119 0.000 1.069 316 V CA 1.182 63.397 62.300 -0.142 0.000 1.082 316 V CB -1.209 30.465 31.823 -0.248 0.000 0.680 316 V HN 0.256 nan 8.190 nan 0.000 0.469 317 R N 0.393 120.819 120.500 -0.124 0.000 2.148 317 R HA -0.002 4.337 4.340 -0.001 0.000 0.227 317 R C 2.514 178.841 176.300 0.046 0.000 1.103 317 R CA 1.439 57.487 56.100 -0.087 0.000 0.983 317 R CB -0.386 29.862 30.300 -0.087 0.000 0.874 317 R HN 0.489 nan 8.270 nan 0.000 0.451 318 R N 0.325 120.877 120.500 0.087 0.000 2.148 318 R HA 0.069 4.409 4.340 -0.001 0.000 0.223 318 R C 0.583 177.054 176.300 0.284 0.000 1.088 318 R CA 0.610 56.820 56.100 0.182 0.000 0.985 318 R CB 0.012 30.432 30.300 0.200 0.000 0.880 318 R HN 0.107 nan 8.270 nan 0.000 0.451 319 M N 1.684 121.454 119.600 0.283 0.000 2.220 319 M HA 0.075 4.554 4.480 -0.001 0.000 0.343 319 M C -0.119 176.443 176.300 0.436 0.000 1.470 319 M CA -0.001 55.509 55.300 0.349 0.000 1.161 319 M CB 1.260 33.980 32.600 0.199 0.000 1.737 319 M HN -0.110 nan 8.290 nan 0.000 0.464 320 V N 0.616 120.777 119.914 0.410 0.000 2.611 320 V HA 0.805 4.924 4.120 -0.001 0.000 0.286 320 V C 0.224 176.505 176.094 0.312 0.000 1.118 320 V CA -0.377 62.140 62.300 0.361 0.000 1.334 320 V CB -0.258 31.732 31.823 0.279 0.000 1.555 320 V HN 1.077 nan 8.190 nan 0.000 0.594 321 G N 0.926 109.892 108.800 0.277 0.000 2.951 321 G HA2 0.061 4.020 3.960 -0.001 0.000 0.508 321 G HA3 0.061 4.020 3.960 -0.001 0.000 0.508 321 G C -1.159 173.872 174.900 0.218 0.000 1.203 321 G CA -0.477 44.749 45.100 0.210 0.000 1.209 321 G HN 0.726 nan 8.290 nan 0.000 0.552 322 Q N 0.659 120.562 119.800 0.172 0.000 2.365 322 Q HA 0.678 5.018 4.340 -0.001 0.000 0.269 322 Q C -0.219 175.868 176.000 0.145 0.000 1.061 322 Q CA -1.069 54.834 55.803 0.167 0.000 0.816 322 Q CB 1.536 30.407 28.738 0.222 0.000 1.325 322 Q HN 0.959 nan 8.270 nan 0.000 0.446 323 H N 1.899 121.049 119.070 0.132 0.000 2.524 323 H HA 0.752 5.307 4.556 -0.001 0.000 0.353 323 H C -1.171 174.209 175.328 0.087 0.000 1.136 323 H CA -0.892 55.217 56.048 0.100 0.000 1.193 323 H CB 1.500 31.276 29.762 0.024 0.000 1.558 323 H HN 0.577 nan 8.280 nan 0.000 0.515 324 M N 2.056 121.734 119.600 0.130 0.000 2.470 324 M HA 0.471 4.950 4.480 -0.001 0.000 0.285 324 M C -1.658 174.563 176.300 -0.132 0.000 1.213 324 M CA -0.335 54.901 55.300 -0.107 0.000 0.901 324 M CB 2.638 34.957 32.600 -0.469 0.000 1.718 324 M HN 0.881 nan 8.290 nan 0.000 0.469 325 T N 4.180 118.751 114.554 0.028 0.000 2.879 325 T HA 0.544 4.893 4.350 -0.001 0.000 0.290 325 T C -0.855 173.980 174.700 0.225 0.000 0.993 325 T CA -0.550 61.634 62.100 0.139 0.000 0.975 325 T CB 1.173 70.205 68.868 0.272 0.000 0.981 325 T HN 0.386 nan 8.240 nan 0.000 0.439 326 I N 3.582 124.324 120.570 0.286 0.000 2.304 326 I HA 0.314 4.483 4.170 -0.001 0.000 0.291 326 I C 0.195 176.658 176.117 0.576 0.000 1.018 326 I CA -1.162 60.387 61.300 0.415 0.000 1.260 326 I CB 0.067 38.284 38.000 0.363 0.000 1.390 326 I HN 0.630 nan 8.210 nan 0.000 0.475 327 F N 10.096 130.404 119.950 0.598 0.000 2.572 327 F HA 0.180 4.707 4.527 -0.001 0.000 0.370 327 F C -1.185 174.884 175.800 0.448 0.000 1.103 327 F CA -0.789 57.422 58.000 0.351 0.000 1.286 327 F CB 0.779 39.801 39.000 0.038 0.000 1.105 327 F HN 0.388 nan 8.300 nan 0.000 0.583 328 P HA -0.009 nan 4.420 nan 0.000 0.220 328 P C 0.145 177.316 177.300 -0.214 0.000 1.154 328 P CA 1.127 63.612 63.100 -1.025 0.000 0.830 328 P CB 0.212 31.087 31.700 -1.376 0.000 0.803 329 T N -3.802 110.773 114.554 0.034 0.000 3.633 329 T HA 0.278 4.627 4.350 -0.001 0.000 0.278 329 T C -0.323 174.509 174.700 0.220 0.000 0.991 329 T CA -0.495 61.777 62.100 0.286 0.000 1.036 329 T CB -1.468 67.524 68.868 0.208 0.000 1.148 329 T HN 0.033 nan 8.240 nan 0.000 0.501 330 C N 2.240 121.689 119.300 0.247 0.000 2.362 330 C HA 0.770 5.229 4.460 -0.001 0.000 0.309 330 C C -0.249 174.849 174.990 0.179 0.000 1.110 330 C CA -0.119 59.010 59.018 0.185 0.000 1.485 330 C CB -1.038 26.936 27.740 0.389 0.000 1.949 330 C HN 0.638 nan 8.230 nan 0.000 0.419 331 S N 4.833 120.522 115.700 -0.019 0.000 2.482 331 S HA 0.929 5.399 4.470 -0.001 0.000 0.303 331 S C -0.753 173.825 174.600 -0.036 0.000 1.091 331 S CA -0.369 57.786 58.200 -0.074 0.000 1.057 331 S CB 1.059 64.160 63.200 -0.164 0.000 1.031 331 S HN 0.783 nan 8.310 nan 0.000 0.485 332 F N -0.103 119.915 119.950 0.113 0.000 2.685 332 F HA 0.749 5.275 4.527 -0.001 0.000 0.315 332 F C -1.740 174.181 175.800 0.202 0.000 1.126 332 F CA -1.495 56.549 58.000 0.074 0.000 0.950 332 F CB 1.018 40.029 39.000 0.018 0.000 1.360 332 F HN 0.265 nan 8.300 nan 0.000 0.469 333 L N 1.605 123.027 121.223 0.332 0.000 2.462 333 L HA 0.393 4.733 4.340 -0.001 0.000 0.255 333 L C -2.201 174.765 176.870 0.160 0.000 1.076 333 L CA -1.618 53.343 54.840 0.202 0.000 0.920 333 L CB 1.368 43.437 42.059 0.016 0.000 1.214 333 L HN 0.348 nan 8.230 nan 0.000 0.472 334 P HA -0.317 nan 4.420 nan 0.000 0.218 334 P C 1.551 178.730 177.300 -0.201 0.000 1.165 334 P CA 2.113 65.332 63.100 0.197 0.000 0.922 334 P CB 0.366 32.282 31.700 0.360 0.000 0.794 335 A N -0.940 121.647 122.820 -0.388 0.000 2.067 335 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 335 A C 1.929 179.176 177.584 -0.562 0.000 1.158 335 A CA 1.859 53.252 52.037 -1.074 0.000 0.661 335 A CB -1.119 17.435 19.000 -0.743 0.000 0.801 335 A HN 0.204 nan 8.150 nan 0.000 0.452 336 M N -3.498 115.988 119.600 -0.190 0.000 2.516 336 M HA 0.266 4.746 4.480 -0.001 0.000 0.259 336 M C 0.282 176.700 176.300 0.197 0.000 1.146 336 M CA 0.956 56.273 55.300 0.028 0.000 1.122 336 M CB -0.884 31.769 32.600 0.087 0.000 1.341 336 M HN 0.294 nan 8.290 nan 0.000 0.478 337 N N 1.814 120.549 118.700 0.058 0.000 2.818 337 N HA -0.172 4.568 4.740 -0.001 0.000 0.250 337 N C -0.514 174.993 175.510 -0.006 0.000 1.108 337 N CA 0.579 53.638 53.050 0.014 0.000 0.745 337 N CB -1.726 36.694 38.487 -0.112 0.000 1.104 337 N HN 0.575 nan 8.380 nan 0.000 0.557 338 N N 0.344 119.019 118.700 -0.041 0.000 2.422 338 N HA 0.513 5.252 4.740 -0.001 0.000 0.264 338 N C -1.105 174.332 175.510 -0.123 0.000 1.063 338 N CA -0.286 52.700 53.050 -0.107 0.000 0.959 338 N CB 0.520 38.830 38.487 -0.294 0.000 1.087 338 N HN 0.141 nan 8.380 nan 0.000 0.483 339 I N 3.255 123.658 120.570 -0.279 0.000 2.378 339 I HA 0.420 4.590 4.170 -0.001 0.000 0.291 339 I C -0.142 175.658 176.117 -0.528 0.000 0.992 339 I CA -0.485 60.570 61.300 -0.408 0.000 1.154 339 I CB 1.427 38.986 38.000 -0.734 0.000 1.315 339 I HN 0.494 nan 8.210 nan 0.000 0.448 340 R N 6.317 126.512 120.500 -0.509 0.000 2.750 340 R HA 0.840 5.179 4.340 -0.001 0.000 0.281 340 R C -1.349 174.451 176.300 -0.835 0.000 0.972 340 R CA -0.870 54.793 56.100 -0.727 0.000 0.912 340 R CB 1.943 31.592 30.300 -1.084 0.000 1.187 340 R HN 0.384 nan 8.270 nan 0.000 0.464 341 I N 1.608 121.726 120.570 -0.753 0.000 2.389 341 I HA 0.307 4.477 4.170 -0.001 0.000 0.288 341 I C -0.975 174.639 176.117 -0.839 0.000 0.999 341 I CA -0.622 60.257 61.300 -0.702 0.000 1.129 341 I CB 1.276 38.990 38.000 -0.476 0.000 1.288 341 I HN 0.478 nan 8.210 nan 0.000 0.444 342 W N 4.969 126.050 121.300 -0.365 0.000 2.316 342 W HA 0.426 5.085 4.660 -0.001 0.000 0.308 342 W C -0.043 176.239 176.519 -0.395 0.000 1.106 342 W CA -0.491 56.677 57.345 -0.294 0.000 1.262 342 W CB 0.190 29.594 29.460 -0.093 0.000 1.233 342 W HN 0.406 nan 8.180 nan 0.000 0.447 343 H N 4.340 123.366 119.070 -0.073 0.000 2.556 343 H HA 0.214 4.770 4.556 -0.001 0.000 0.310 343 H C -1.867 173.342 175.328 -0.199 0.000 1.057 343 H CA -2.053 53.830 56.048 -0.276 0.000 1.264 343 H CB 0.939 30.404 29.762 -0.496 0.000 1.404 343 H HN 0.064 nan 8.280 nan 0.000 0.462 344 P HA 0.064 nan 4.420 nan 0.000 0.271 344 P C -0.268 177.026 177.300 -0.011 0.000 1.216 344 P CA -0.407 62.672 63.100 -0.035 0.000 0.771 344 P CB 1.113 32.673 31.700 -0.232 0.000 0.864 345 R N 2.298 122.804 120.500 0.010 0.000 2.782 345 R HA 0.486 4.825 4.340 -0.001 0.000 0.293 345 R C 0.640 176.817 176.300 -0.204 0.000 1.333 345 R CA -0.245 55.817 56.100 -0.064 0.000 1.479 345 R CB 0.287 30.555 30.300 -0.055 0.000 1.306 345 R HN 0.918 nan 8.270 nan 0.000 0.654 346 G N 2.059 110.507 108.800 -0.585 0.000 2.757 346 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.638 346 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.638 346 G C -2.031 172.271 174.900 -0.997 0.000 1.344 346 G CA -0.704 43.704 45.100 -1.152 0.000 0.855 346 G HN 0.093 nan 8.290 nan 0.000 0.537 347 P HA 0.014 nan 4.420 nan 0.000 0.233 347 P C 0.799 178.055 177.300 -0.073 0.000 1.167 347 P CA 1.054 64.038 63.100 -0.192 0.000 0.770 347 P CB 0.082 31.758 31.700 -0.041 0.000 0.837 348 N N -0.316 118.329 118.700 -0.092 0.000 2.187 348 N HA 0.098 4.838 4.740 -0.001 0.000 0.212 348 N C 0.134 175.651 175.510 0.012 0.000 1.152 348 N CA 0.200 53.244 53.050 -0.011 0.000 0.872 348 N CB 1.330 39.814 38.487 -0.005 0.000 1.025 348 N HN 0.355 nan 8.380 nan 0.000 0.514 349 E N 0.816 121.016 120.200 -0.001 0.000 2.375 349 E HA 0.449 4.799 4.350 -0.001 0.000 0.280 349 E C -1.475 175.165 176.600 0.067 0.000 0.972 349 E CA -0.648 55.774 56.400 0.038 0.000 0.782 349 E CB 2.025 31.735 29.700 0.016 0.000 1.229 349 E HN 0.080 nan 8.360 nan 0.000 0.439 350 I N -1.182 119.450 120.570 0.103 0.000 2.969 350 I HA 0.596 4.766 4.170 -0.001 0.000 0.307 350 I C -0.834 175.354 176.117 0.120 0.000 1.149 350 I CA -0.963 60.411 61.300 0.125 0.000 1.008 350 I CB 2.268 40.375 38.000 0.178 0.000 1.232 350 I HN 0.354 nan 8.210 nan 0.000 0.435 351 E N 2.357 122.626 120.200 0.115 0.000 2.179 351 E HA 0.549 4.899 4.350 -0.001 0.000 0.275 351 E C -1.308 175.361 176.600 0.114 0.000 0.945 351 E CA -0.972 55.523 56.400 0.158 0.000 0.792 351 E CB 2.972 32.837 29.700 0.275 0.000 1.125 351 E HN 0.418 nan 8.360 nan 0.000 0.397 352 V N 3.018 122.873 119.914 -0.098 0.000 2.347 352 V HA 0.237 4.357 4.120 -0.001 0.000 0.280 352 V C -1.000 174.962 176.094 -0.219 0.000 1.021 352 V CA -0.794 61.272 62.300 -0.391 0.000 0.847 352 V CB 0.269 31.443 31.823 -1.081 0.000 0.990 352 V HN 0.602 nan 8.190 nan 0.000 0.444 353 W N 3.551 124.582 121.300 -0.448 0.000 2.318 353 W HA 0.776 5.436 4.660 -0.001 0.000 0.315 353 W C 0.111 176.514 176.519 -0.194 0.000 1.033 353 W CA -0.930 56.293 57.345 -0.204 0.000 1.275 353 W CB 1.618 31.058 29.460 -0.032 0.000 1.250 353 W HN 0.644 nan 8.180 nan 0.000 0.421 354 A N 5.249 128.145 122.820 0.126 0.000 2.355 354 A HA 0.948 5.267 4.320 -0.001 0.000 0.317 354 A C -1.298 176.451 177.584 0.274 0.000 1.094 354 A CA -0.515 51.592 52.037 0.117 0.000 0.764 354 A CB 0.827 19.969 19.000 0.237 0.000 1.230 354 A HN 0.558 nan 8.150 nan 0.000 0.448 355 F N -0.132 119.872 119.950 0.090 0.000 2.692 355 F HA 0.891 5.417 4.527 -0.001 0.000 0.320 355 F C -0.090 175.766 175.800 0.093 0.000 1.123 355 F CA -0.479 57.588 58.000 0.111 0.000 0.961 355 F CB 1.589 40.687 39.000 0.163 0.000 1.383 355 F HN 0.589 nan 8.300 nan 0.000 0.483 356 T N -0.044 114.645 114.554 0.226 0.000 2.893 356 T HA 0.778 5.128 4.350 -0.001 0.000 0.291 356 T C -1.152 173.597 174.700 0.080 0.000 1.028 356 T CA -0.794 61.351 62.100 0.075 0.000 0.995 356 T CB 1.714 70.649 68.868 0.111 0.000 1.051 356 T HN 0.815 nan 8.240 nan 0.000 0.470 357 L N 2.260 123.458 121.223 -0.041 0.000 2.334 357 L HA 0.866 5.206 4.340 -0.001 0.000 0.273 357 L C -0.248 176.483 176.870 -0.232 0.000 1.013 357 L CA -1.416 53.357 54.840 -0.112 0.000 0.816 357 L CB 2.058 44.066 42.059 -0.085 0.000 1.278 357 L HN 0.782 nan 8.230 nan 0.000 0.431 358 V N -2.613 117.159 119.914 -0.237 0.000 3.040 358 V HA 0.512 4.632 4.120 -0.001 0.000 0.312 358 V C -0.824 175.171 176.094 -0.165 0.000 1.115 358 V CA -1.065 61.050 62.300 -0.307 0.000 0.998 358 V CB 2.112 33.772 31.823 -0.272 0.000 1.042 358 V HN 0.541 nan 8.190 nan 0.000 0.433 359 D N 1.785 122.119 120.400 -0.110 0.000 2.450 359 D HA 0.354 4.994 4.640 -0.001 0.000 0.247 359 D C 1.229 177.518 176.300 -0.019 0.000 1.162 359 D CA 0.832 54.829 54.000 -0.005 0.000 0.879 359 D CB 1.853 42.719 40.800 0.111 0.000 1.163 359 D HN 0.916 nan 8.370 nan 0.000 0.472 360 A N 3.510 126.322 122.820 -0.013 0.000 1.917 360 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 360 A C 1.369 178.953 177.584 -0.000 0.000 1.182 360 A CA 1.736 53.762 52.037 -0.018 0.000 0.633 360 A CB -0.188 18.805 19.000 -0.013 0.000 0.819 360 A HN 0.625 nan 8.150 nan 0.000 0.448 361 D N -0.442 119.971 120.400 0.022 0.000 2.336 361 D HA 0.428 5.067 4.640 -0.001 0.000 0.228 361 D C 0.427 176.765 176.300 0.063 0.000 1.120 361 D CA 0.331 54.352 54.000 0.035 0.000 0.839 361 D CB -0.614 40.207 40.800 0.034 0.000 0.932 361 D HN 0.394 nan 8.370 nan 0.000 0.509 362 A N 1.112 123.969 122.820 0.062 0.000 2.407 362 A HA 0.470 4.790 4.320 -0.001 0.000 0.248 362 A C -2.168 175.440 177.584 0.041 0.000 1.082 362 A CA -1.079 51.004 52.037 0.075 0.000 0.785 362 A CB -0.134 18.856 19.000 -0.016 0.000 1.020 362 A HN 0.070 nan 8.150 nan 0.000 0.489 363 P HA 0.123 nan 4.420 nan 0.000 0.266 363 P C 0.912 178.222 177.300 0.017 0.000 1.193 363 P CA 0.728 63.855 63.100 0.043 0.000 0.770 363 P CB 0.634 32.374 31.700 0.067 0.000 0.836 364 A N 3.198 126.029 122.820 0.018 0.000 1.917 364 A HA -0.263 4.057 4.320 -0.001 0.000 0.219 364 A C 1.891 179.485 177.584 0.016 0.000 1.182 364 A CA 1.906 53.951 52.037 0.013 0.000 0.633 364 A CB -1.113 17.895 19.000 0.013 0.000 0.819 364 A HN 0.571 nan 8.150 nan 0.000 0.448 365 E N -0.181 120.031 120.200 0.019 0.000 2.118 365 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 365 E C 1.816 178.427 176.600 0.018 0.000 0.992 365 E CA 1.151 57.564 56.400 0.021 0.000 0.804 365 E CB -0.198 29.518 29.700 0.027 0.000 0.741 365 E HN 0.583 nan 8.360 nan 0.000 0.458 366 I N 0.814 121.384 120.570 0.000 0.000 2.286 366 I HA -0.174 3.996 4.170 -0.001 0.000 0.245 366 I C 1.822 177.996 176.117 0.095 0.000 1.104 366 I CA 1.222 62.506 61.300 -0.027 0.000 1.397 366 I CB -0.740 37.126 38.000 -0.222 0.000 1.072 366 I HN 0.108 nan 8.210 nan 0.000 0.417 367 K N 0.472 120.907 120.400 0.059 0.000 2.097 367 K HA -0.233 4.086 4.320 -0.001 0.000 0.206 367 K C 1.997 178.659 176.600 0.103 0.000 1.049 367 K CA 1.397 57.733 56.287 0.082 0.000 0.933 367 K CB -0.049 32.460 32.500 0.015 0.000 0.717 367 K HN 0.133 nan 8.250 nan 0.000 0.442 368 E N 1.245 121.483 120.200 0.063 0.000 2.107 368 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 368 E C 1.769 178.398 176.600 0.048 0.000 0.982 368 E CA 1.132 57.559 56.400 0.045 0.000 0.809 368 E CB 0.134 29.846 29.700 0.020 0.000 0.756 368 E HN 0.128 nan 8.360 nan 0.000 0.459 369 E N -0.463 119.769 120.200 0.052 0.000 2.110 369 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 369 E C 1.944 178.592 176.600 0.080 0.000 0.988 369 E CA 0.916 57.355 56.400 0.065 0.000 0.804 369 E CB -0.372 29.345 29.700 0.028 0.000 0.745 369 E HN 0.463 nan 8.360 nan 0.000 0.458 370 Y N 0.968 121.299 120.300 0.052 0.000 2.145 370 Y HA -0.191 4.358 4.550 -0.001 0.000 0.286 370 Y C 2.787 178.725 175.900 0.064 0.000 1.145 370 Y CA 1.746 59.876 58.100 0.050 0.000 1.148 370 Y CB -0.119 38.341 38.460 -0.001 0.000 0.981 370 Y HN -0.029 nan 8.280 nan 0.000 0.507 371 R N 0.461 121.078 120.500 0.195 0.000 2.080 371 R HA -0.203 4.137 4.340 -0.001 0.000 0.236 371 R C 2.314 178.655 176.300 0.067 0.000 1.137 371 R CA 1.841 58.010 56.100 0.116 0.000 0.943 371 R CB -0.186 30.156 30.300 0.071 0.000 0.846 371 R HN 0.296 nan 8.270 nan 0.000 0.431 372 R N -1.233 119.270 120.500 0.006 0.000 2.081 372 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 372 R C 2.133 178.342 176.300 -0.152 0.000 1.131 372 R CA 1.850 57.888 56.100 -0.104 0.000 0.960 372 R CB -0.357 29.822 30.300 -0.202 0.000 0.856 372 R HN 0.484 nan 8.270 nan 0.000 0.436 373 H N -0.452 118.602 119.070 -0.027 0.000 2.502 373 H HA 0.101 4.656 4.556 -0.001 0.000 0.283 373 H C 1.645 176.944 175.328 -0.048 0.000 1.015 373 H CA 0.694 56.701 56.048 -0.069 0.000 1.298 373 H CB 0.166 29.864 29.762 -0.108 0.000 1.411 373 H HN 0.233 nan 8.280 nan 0.000 0.556 374 N N 0.084 118.891 118.700 0.178 0.000 2.354 374 N HA -0.067 4.673 4.740 -0.001 0.000 0.179 374 N C 1.413 177.027 175.510 0.172 0.000 1.021 374 N CA 0.670 53.891 53.050 0.285 0.000 0.887 374 N CB 0.287 38.964 38.487 0.317 0.000 0.974 374 N HN 0.322 nan 8.380 nan 0.000 0.437 375 I N 0.989 121.602 120.570 0.071 0.000 2.193 375 I HA -0.210 3.959 4.170 -0.001 0.000 0.240 375 I C 2.671 178.760 176.117 -0.046 0.000 1.084 375 I CA 0.847 62.157 61.300 0.018 0.000 1.365 375 I CB -0.188 37.807 38.000 -0.007 0.000 1.064 375 I HN 0.038 nan 8.210 nan 0.000 0.410 376 R N 0.937 121.387 120.500 -0.083 0.000 2.105 376 R HA -0.161 4.178 4.340 -0.001 0.000 0.239 376 R C 1.876 178.085 176.300 -0.152 0.000 1.135 376 R CA 1.690 57.726 56.100 -0.106 0.000 0.967 376 R CB -0.038 30.198 30.300 -0.107 0.000 0.861 376 R HN 0.444 nan 8.270 nan 0.000 0.442 377 N N -1.225 117.281 118.700 -0.323 0.000 2.439 377 N HA -0.013 4.726 4.740 -0.001 0.000 0.176 377 N C 0.684 175.836 175.510 -0.596 0.000 1.029 377 N CA 0.872 53.528 53.050 -0.656 0.000 0.886 377 N CB 0.296 37.886 38.487 -1.495 0.000 1.057 377 N HN 0.154 nan 8.380 nan 0.000 0.437 378 F N 0.762 120.751 119.950 0.065 0.000 2.728 378 F HA 0.263 4.790 4.527 -0.001 0.000 0.314 378 F C 1.395 177.249 175.800 0.089 0.000 1.094 378 F CA -0.767 57.308 58.000 0.126 0.000 1.217 378 F CB -0.329 38.765 39.000 0.157 0.000 1.056 378 F HN -0.202 nan 8.300 nan 0.000 0.577 379 S N 0.758 116.499 115.700 0.069 0.000 2.617 379 S HA 0.453 4.923 4.470 -0.001 0.000 0.259 379 S C 1.735 176.002 174.600 -0.554 0.000 1.301 379 S CA -0.074 58.012 58.200 -0.190 0.000 0.984 379 S CB 1.097 64.222 63.200 -0.126 0.000 0.954 379 S HN 0.188 nan 8.310 nan 0.000 0.572 380 A N 0.490 122.676 122.820 -1.057 0.000 2.076 380 A HA 0.146 4.465 4.320 -0.001 0.000 0.220 380 A C 1.825 179.135 177.584 -0.456 0.000 1.160 380 A CA 1.421 52.789 52.037 -1.114 0.000 0.653 380 A CB -1.433 16.931 19.000 -1.060 0.000 0.801 380 A HN 1.233 nan 8.150 nan 0.000 0.455 381 G N -0.670 107.953 108.800 -0.296 0.000 3.502 381 G HA2 0.428 4.388 3.960 -0.001 0.000 0.267 381 G HA3 0.428 4.388 3.960 -0.001 0.000 0.267 381 G C 0.616 175.446 174.900 -0.116 0.000 1.090 381 G CA 0.378 45.381 45.100 -0.163 0.000 0.795 381 G HN 0.679 nan 8.290 nan 0.000 0.535 382 G N 0.049 108.779 108.800 -0.116 0.000 2.491 382 G HA2 0.326 4.285 3.960 -0.001 0.000 0.242 382 G HA3 0.326 4.285 3.960 -0.001 0.000 0.242 382 G C 1.304 176.193 174.900 -0.018 0.000 1.266 382 G CA 0.271 45.332 45.100 -0.066 0.000 0.844 382 G HN 0.582 nan 8.290 nan 0.000 0.571 383 V N -0.041 119.871 119.914 -0.005 0.000 2.913 383 V HA -0.009 4.111 4.120 -0.001 0.000 0.260 383 V C 1.775 177.885 176.094 0.026 0.000 1.098 383 V CA 1.263 63.571 62.300 0.014 0.000 1.121 383 V CB -0.928 30.904 31.823 0.015 0.000 0.714 383 V HN 0.504 nan 8.190 nan 0.000 0.487 384 F N 0.774 120.638 119.950 -0.143 0.000 2.289 384 F HA 0.259 4.786 4.527 -0.001 0.000 0.280 384 F C 2.416 178.266 175.800 0.084 0.000 1.045 384 F CA 1.186 59.110 58.000 -0.127 0.000 1.236 384 F CB -0.841 37.960 39.000 -0.332 0.000 1.116 384 F HN 0.145 nan 8.300 nan 0.000 0.550 385 E N 0.892 121.288 120.200 0.327 0.000 2.113 385 E HA -0.314 4.035 4.350 -0.001 0.000 0.210 385 E C 2.030 178.722 176.600 0.153 0.000 1.040 385 E CA 2.181 58.762 56.400 0.301 0.000 0.847 385 E CB -0.485 29.371 29.700 0.260 0.000 0.755 385 E HN 0.443 nan 8.360 nan 0.000 0.459 386 Q N -0.431 119.409 119.800 0.066 0.000 2.118 386 Q HA -0.235 4.104 4.340 -0.001 0.000 0.211 386 Q C 1.799 177.791 176.000 -0.012 0.000 0.998 386 Q CA 1.918 57.726 55.803 0.008 0.000 0.872 386 Q CB -0.251 28.476 28.738 -0.020 0.000 0.925 386 Q HN 0.410 nan 8.270 nan 0.000 0.414 387 D N -0.151 120.249 120.400 -0.001 0.000 2.277 387 D HA -0.088 4.552 4.640 -0.001 0.000 0.208 387 D C 1.226 177.409 176.300 -0.195 0.000 0.962 387 D CA 0.677 54.627 54.000 -0.083 0.000 0.865 387 D CB -0.138 40.605 40.800 -0.094 0.000 0.939 387 D HN 0.227 nan 8.370 nan 0.000 0.510 388 D N 0.388 120.671 120.400 -0.195 0.000 2.077 388 D HA -0.082 4.557 4.640 -0.001 0.000 0.196 388 D C 2.214 177.987 176.300 -0.879 0.000 0.986 388 D CA 1.279 54.881 54.000 -0.663 0.000 0.829 388 D CB -0.478 39.923 40.800 -0.665 0.000 0.983 388 D HN 0.221 nan 8.370 nan 0.000 0.453 389 G N 1.143 109.711 108.800 -0.386 0.000 2.529 389 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.219 389 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.219 389 G C 1.570 176.441 174.900 -0.047 0.000 1.177 389 G CA 1.485 46.561 45.100 -0.040 0.000 0.773 389 G HN 0.274 nan 8.290 nan 0.000 0.573 390 E N 1.093 121.237 120.200 -0.094 0.000 2.070 390 E HA -0.170 4.179 4.350 -0.001 0.000 0.197 390 E C 2.381 178.916 176.600 -0.108 0.000 1.004 390 E CA 1.712 58.064 56.400 -0.080 0.000 0.805 390 E CB -0.296 29.350 29.700 -0.089 0.000 0.744 390 E HN 0.398 nan 8.360 nan 0.000 0.451 391 N N -0.282 118.296 118.700 -0.204 0.000 2.058 391 N HA -0.152 4.588 4.740 -0.001 0.000 0.191 391 N C 1.495 176.951 175.510 -0.090 0.000 1.037 391 N CA 1.432 54.368 53.050 -0.190 0.000 0.848 391 N CB -0.633 37.691 38.487 -0.273 0.000 1.021 391 N HN 0.350 nan 8.380 nan 0.000 0.422 392 W N 1.281 122.469 121.300 -0.187 0.000 2.374 392 W HA 0.039 4.698 4.660 -0.001 0.000 0.288 392 W C 2.223 178.616 176.519 -0.210 0.000 1.218 392 W CA 0.061 57.242 57.345 -0.274 0.000 1.245 392 W CB -1.209 28.162 29.460 -0.149 0.000 1.126 392 W HN -0.131 nan 8.180 nan 0.000 0.545 393 V N 0.434 120.413 119.914 0.110 0.000 2.358 393 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 393 V C 2.326 178.420 176.094 0.000 0.000 1.047 393 V CA 1.807 64.145 62.300 0.063 0.000 1.035 393 V CB -0.533 31.333 31.823 0.071 0.000 0.658 393 V HN -0.029 nan 8.190 nan 0.000 0.452 394 E N -0.240 119.941 120.200 -0.031 0.000 2.274 394 E HA -0.068 4.282 4.350 -0.001 0.000 0.194 394 E C 2.069 178.618 176.600 -0.085 0.000 0.996 394 E CA 0.880 57.249 56.400 -0.051 0.000 0.840 394 E CB -0.097 29.568 29.700 -0.058 0.000 0.772 394 E HN 0.589 nan 8.360 nan 0.000 0.491 395 I N 0.458 120.938 120.570 -0.150 0.000 2.193 395 I HA -0.272 3.898 4.170 -0.001 0.000 0.240 395 I C 2.579 178.603 176.117 -0.155 0.000 1.084 395 I CA 0.896 62.050 61.300 -0.242 0.000 1.365 395 I CB -0.135 37.522 38.000 -0.571 0.000 1.064 395 I HN 0.034 nan 8.210 nan 0.000 0.410 396 Q N 1.422 121.154 119.800 -0.114 0.000 2.096 396 Q HA -0.266 4.073 4.340 -0.001 0.000 0.204 396 Q C 2.042 178.050 176.000 0.013 0.000 0.982 396 Q CA 1.898 57.702 55.803 0.002 0.000 0.850 396 Q CB -0.195 28.567 28.738 0.039 0.000 0.901 396 Q HN 0.201 nan 8.270 nan 0.000 0.422 397 K N -0.669 119.731 120.400 -0.000 0.000 2.063 397 K HA -0.101 4.219 4.320 -0.001 0.000 0.208 397 K C 1.861 178.464 176.600 0.006 0.000 1.048 397 K CA 1.918 58.209 56.287 0.007 0.000 0.928 397 K CB -1.043 31.458 32.500 0.002 0.000 0.713 397 K HN 0.299 nan 8.250 nan 0.000 0.442 398 G N 0.671 109.465 108.800 -0.011 0.000 2.422 398 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.218 398 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.218 398 G C 1.331 176.237 174.900 0.011 0.000 1.146 398 G CA 0.915 46.010 45.100 -0.008 0.000 0.769 398 G HN 0.327 nan 8.290 nan 0.000 0.547 399 L N -0.037 121.200 121.223 0.023 0.000 2.622 399 L HA 0.081 4.420 4.340 -0.001 0.000 0.233 399 L C 2.839 179.743 176.870 0.057 0.000 1.156 399 L CA 0.073 54.943 54.840 0.050 0.000 0.866 399 L CB -0.191 41.920 42.059 0.086 0.000 0.980 399 L HN 0.206 nan 8.230 nan 0.000 0.448 400 R N 0.196 120.725 120.500 0.048 0.000 2.115 400 R HA -0.002 4.338 4.340 -0.001 0.000 0.226 400 R C 1.306 177.647 176.300 0.068 0.000 1.100 400 R CA 0.603 56.736 56.100 0.055 0.000 0.980 400 R CB -0.262 30.064 30.300 0.043 0.000 0.875 400 R HN 0.325 nan 8.270 nan 0.000 0.445 401 G N -0.788 108.048 108.800 0.060 0.000 2.527 401 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.248 401 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.248 401 G C -0.068 174.899 174.900 0.111 0.000 1.231 401 G CA -0.422 44.725 45.100 0.079 0.000 0.838 401 G HN 0.157 nan 8.290 nan 0.000 0.570 402 Y N 0.966 121.278 120.300 0.019 0.000 2.133 402 Y HA -0.045 4.505 4.550 -0.001 0.000 0.287 402 Y C 2.497 178.409 175.900 0.019 0.000 1.134 402 Y CA 1.838 59.950 58.100 0.020 0.000 1.133 402 Y CB 0.158 38.627 38.460 0.015 0.000 0.987 402 Y HN 0.358 nan 8.280 nan 0.000 0.502 403 K N 0.472 120.781 120.400 -0.152 0.000 2.217 403 K HA 0.016 4.336 4.320 -0.001 0.000 0.202 403 K C 2.218 178.725 176.600 -0.156 0.000 1.051 403 K CA 0.885 57.029 56.287 -0.239 0.000 0.952 403 K CB -0.643 31.814 32.500 -0.071 0.000 0.736 403 K HN 0.448 nan 8.250 nan 0.000 0.453 404 A N 1.491 124.263 122.820 -0.079 0.000 2.019 404 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 404 A C 1.654 179.208 177.584 -0.051 0.000 1.164 404 A CA 1.423 53.433 52.037 -0.045 0.000 0.644 404 A CB -0.108 18.887 19.000 -0.008 0.000 0.805 404 A HN 0.248 nan 8.150 nan 0.000 0.449 405 K N -0.225 120.125 120.400 -0.083 0.000 2.358 405 K HA 0.070 4.390 4.320 -0.001 0.000 0.200 405 K C 1.643 178.169 176.600 -0.124 0.000 1.030 405 K CA 0.648 56.897 56.287 -0.063 0.000 1.097 405 K CB 0.375 32.870 32.500 -0.009 0.000 0.862 405 K HN 0.558 nan 8.250 nan 0.000 0.534 406 S N 0.177 115.746 115.700 -0.218 0.000 2.436 406 S HA -0.019 4.451 4.470 -0.001 0.000 0.228 406 S C 0.871 175.390 174.600 -0.134 0.000 1.014 406 S CA 0.239 58.284 58.200 -0.258 0.000 0.950 406 S CB 0.096 63.049 63.200 -0.412 0.000 0.784 406 S HN 0.179 nan 8.310 nan 0.000 0.504 407 Q N 1.336 121.076 119.800 -0.100 0.000 2.297 407 Q HA 0.569 4.909 4.340 -0.001 0.000 0.268 407 Q C -2.884 173.086 176.000 -0.050 0.000 1.045 407 Q CA -2.707 53.058 55.803 -0.064 0.000 0.861 407 Q CB 1.624 30.329 28.738 -0.055 0.000 1.344 407 Q HN 0.212 nan 8.270 nan 0.000 0.452 408 P HA 0.188 nan 4.420 nan 0.000 0.276 408 P C -0.998 176.281 177.300 -0.035 0.000 1.244 408 P CA -0.255 62.818 63.100 -0.045 0.000 0.801 408 P CB 0.627 32.300 31.700 -0.044 0.000 1.006 409 L N 1.636 122.837 121.223 -0.036 0.000 2.360 409 L HA 0.379 4.719 4.340 -0.001 0.000 0.271 409 L C 0.909 177.765 176.870 -0.022 0.000 1.057 409 L CA -0.690 54.141 54.840 -0.016 0.000 0.803 409 L CB 0.545 42.612 42.059 0.014 0.000 1.207 409 L HN 0.354 nan 8.230 nan 0.000 0.445 410 N N 1.554 120.251 118.700 -0.005 0.000 2.406 410 N HA 0.307 5.046 4.740 -0.001 0.000 0.251 410 N C -0.584 174.927 175.510 0.002 0.000 1.069 410 N CA -0.040 53.007 53.050 -0.005 0.000 0.947 410 N CB 1.545 40.033 38.487 0.002 0.000 1.111 410 N HN 0.693 nan 8.380 nan 0.000 0.497 411 A N 3.946 126.761 122.820 -0.007 0.000 2.985 411 A HA 0.193 4.512 4.320 -0.001 0.000 0.303 411 A C 0.856 178.435 177.584 -0.008 0.000 1.048 411 A CA -0.343 51.697 52.037 0.005 0.000 1.016 411 A CB 0.157 19.170 19.000 0.021 0.000 1.118 411 A HN 0.726 nan 8.150 nan 0.000 0.529 412 Q N -0.496 119.293 119.800 -0.018 0.000 2.408 412 Q HA 0.214 4.554 4.340 -0.001 0.000 0.205 412 Q C 0.715 176.696 176.000 -0.032 0.000 0.919 412 Q CA -0.023 55.767 55.803 -0.022 0.000 0.932 412 Q CB 0.157 28.884 28.738 -0.019 0.000 1.058 412 Q HN 0.792 nan 8.270 nan 0.000 0.517 413 M N 0.507 120.077 119.600 -0.050 0.000 2.390 413 M HA 0.029 4.509 4.480 -0.001 0.000 0.353 413 M C 0.451 176.724 176.300 -0.044 0.000 1.623 413 M CA 1.178 56.434 55.300 -0.073 0.000 1.065 413 M CB 0.128 32.639 32.600 -0.148 0.000 2.025 413 M HN 0.419 nan 8.290 nan 0.000 0.461 414 G N 4.183 112.968 108.800 -0.024 0.000 2.176 414 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.252 414 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.252 414 G C -0.480 174.413 174.900 -0.012 0.000 1.024 414 G CA -0.206 44.891 45.100 -0.005 0.000 0.755 414 G HN 0.642 nan 8.290 nan 0.000 0.507 415 L N 0.804 122.016 121.223 -0.017 0.000 2.418 415 L HA 0.559 4.898 4.340 -0.001 0.000 0.274 415 L C 1.488 178.350 176.870 -0.014 0.000 1.135 415 L CA 1.151 55.979 54.840 -0.019 0.000 0.870 415 L CB 0.235 42.283 42.059 -0.020 0.000 1.154 415 L HN 1.535 nan 8.230 nan 0.000 0.462 416 G N 4.632 113.423 108.800 -0.015 0.000 2.198 416 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.257 416 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.257 416 G C 0.893 175.794 174.900 0.002 0.000 1.042 416 G CA 0.657 45.752 45.100 -0.008 0.000 0.791 416 G HN 0.692 nan 8.290 nan 0.000 0.502 417 R N -0.691 119.812 120.500 0.005 0.000 2.549 417 R HA 0.259 4.598 4.340 -0.001 0.000 0.344 417 R C 0.433 176.755 176.300 0.037 0.000 0.979 417 R CA 0.157 56.269 56.100 0.020 0.000 1.140 417 R CB 0.812 31.122 30.300 0.018 0.000 1.377 417 R HN 0.249 nan 8.270 nan 0.000 0.541 418 S N 1.928 117.643 115.700 0.025 0.000 2.480 418 S HA 0.202 4.671 4.470 -0.001 0.000 0.286 418 S C -0.515 174.123 174.600 0.063 0.000 1.180 418 S CA -0.655 57.567 58.200 0.036 0.000 1.075 418 S CB 1.330 64.526 63.200 -0.006 0.000 0.996 418 S HN 0.177 nan 8.310 nan 0.000 0.487 419 Q N 0.725 120.596 119.800 0.120 0.000 2.309 419 Q HA 0.520 4.859 4.340 -0.001 0.000 0.264 419 Q C 0.218 176.319 176.000 0.168 0.000 1.008 419 Q CA -0.919 54.966 55.803 0.136 0.000 0.853 419 Q CB 0.944 29.773 28.738 0.152 0.000 1.314 419 Q HN 0.576 nan 8.270 nan 0.000 0.448 420 T N -1.844 112.790 114.554 0.133 0.000 3.107 420 T HA 0.231 4.580 4.350 -0.001 0.000 0.249 420 T C 0.856 175.651 174.700 0.158 0.000 1.096 420 T CA 0.268 62.455 62.100 0.145 0.000 1.012 420 T CB 0.104 69.034 68.868 0.103 0.000 0.977 420 T HN 0.722 nan 8.240 nan 0.000 0.527 421 G N 0.615 109.505 108.800 0.151 0.000 4.804 421 G HA2 0.306 4.265 3.960 -0.001 0.000 0.310 421 G HA3 0.306 4.265 3.960 -0.001 0.000 0.310 421 G C -0.650 174.339 174.900 0.148 0.000 1.389 421 G CA -0.613 44.565 45.100 0.130 0.000 1.106 421 G HN 0.566 nan 8.290 nan 0.000 0.595 422 H N 1.883 121.034 119.070 0.135 0.000 2.803 422 H HA 0.251 4.806 4.556 -0.001 0.000 0.330 422 H C -0.803 174.601 175.328 0.126 0.000 1.057 422 H CA -0.979 55.164 56.048 0.158 0.000 1.458 422 H CB 1.883 31.791 29.762 0.244 0.000 1.470 422 H HN 0.095 nan 8.280 nan 0.000 0.560 423 P HA -0.089 nan 4.420 nan 0.000 0.234 423 P C -0.063 177.269 177.300 0.052 0.000 1.167 423 P CA 1.121 64.214 63.100 -0.011 0.000 0.763 423 P CB 0.687 32.338 31.700 -0.081 0.000 0.835 424 D N -2.301 118.230 120.400 0.220 0.000 2.348 424 D HA 0.156 4.795 4.640 -0.001 0.000 0.283 424 D C -0.114 175.977 176.300 -0.348 0.000 1.096 424 D CA 0.303 54.294 54.000 -0.016 0.000 0.863 424 D CB 0.678 41.514 40.800 0.060 0.000 1.465 424 D HN 0.123 nan 8.370 nan 0.000 0.515 425 F N 1.777 121.915 119.950 0.314 0.000 2.556 425 F HA 0.366 4.892 4.527 -0.001 0.000 0.314 425 F C -2.204 173.737 175.800 0.236 0.000 1.106 425 F CA -2.044 56.089 58.000 0.222 0.000 0.911 425 F CB 2.292 41.523 39.000 0.384 0.000 1.190 425 F HN -0.311 nan 8.300 nan 0.000 0.448 426 P HA 0.438 nan 4.420 nan 0.000 0.278 426 P C 0.195 177.761 177.300 0.442 0.000 1.238 426 P CA 0.243 63.494 63.100 0.251 0.000 0.794 426 P CB 1.385 33.114 31.700 0.048 0.000 0.955 427 G N 2.214 111.251 108.800 0.394 0.000 2.587 427 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.212 427 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.212 427 G C -0.572 174.549 174.900 0.369 0.000 1.327 427 G CA -0.638 44.757 45.100 0.491 0.000 0.898 427 G HN 0.695 nan 8.290 nan 0.000 0.551 428 N N 0.292 119.142 118.700 0.250 0.000 2.402 428 N HA 0.458 5.197 4.740 -0.001 0.000 0.259 428 N C -0.202 175.362 175.510 0.089 0.000 1.167 428 N CA 0.141 53.246 53.050 0.093 0.000 0.949 428 N CB 0.628 39.082 38.487 -0.054 0.000 1.212 428 N HN 0.694 nan 8.380 nan 0.000 0.493 429 V N 1.827 121.820 119.914 0.131 0.000 2.495 429 V HA 0.819 4.938 4.120 -0.001 0.000 0.298 429 V C 0.896 176.987 176.094 -0.005 0.000 1.031 429 V CA -0.632 61.703 62.300 0.059 0.000 0.871 429 V CB 1.425 33.270 31.823 0.036 0.000 0.988 429 V HN 0.659 nan 8.190 nan 0.000 0.432 430 G N 2.015 110.757 108.800 -0.096 0.000 3.243 430 G HA2 0.492 4.451 3.960 -0.001 0.000 0.248 430 G HA3 0.492 4.451 3.960 -0.001 0.000 0.248 430 G C -1.685 173.161 174.900 -0.090 0.000 1.267 430 G CA -0.644 44.429 45.100 -0.044 0.000 0.906 430 G HN 0.452 nan 8.290 nan 0.000 0.592 431 Y N 0.007 120.212 120.300 -0.158 0.000 2.304 431 Y HA 0.344 4.894 4.550 -0.001 0.000 0.327 431 Y C 1.570 177.280 175.900 -0.317 0.000 1.209 431 Y CA -0.020 57.959 58.100 -0.201 0.000 1.299 431 Y CB 1.747 40.149 38.460 -0.096 0.000 1.249 431 Y HN 0.290 nan 8.280 nan 0.000 0.519 432 V N 6.417 125.639 119.914 -1.153 0.000 2.453 432 V HA -0.271 3.848 4.120 -0.001 0.000 0.252 432 V C -0.210 175.348 176.094 -0.894 0.000 1.068 432 V CA 1.784 63.389 62.300 -1.159 0.000 1.070 432 V CB -0.771 30.245 31.823 -1.345 0.000 0.664 432 V HN 0.666 nan 8.190 nan 0.000 0.461 433 Y N 0.842 120.698 120.300 -0.741 0.000 2.804 433 Y HA 0.754 5.304 4.550 -0.001 0.000 0.330 433 Y C 0.261 176.068 175.900 -0.155 0.000 1.092 433 Y CA -0.575 57.357 58.100 -0.280 0.000 1.315 433 Y CB 0.076 38.501 38.460 -0.058 0.000 1.188 433 Y HN 0.253 nan 8.280 nan 0.000 0.512 434 A N 1.201 123.995 122.820 -0.044 0.000 2.609 434 A HA 0.748 5.067 4.320 -0.001 0.000 0.291 434 A C -0.212 177.338 177.584 -0.056 0.000 1.096 434 A CA -0.894 51.114 52.037 -0.049 0.000 0.684 434 A CB 1.339 20.313 19.000 -0.043 0.000 1.282 434 A HN 0.545 nan 8.150 nan 0.000 0.412 435 E N -0.195 119.975 120.200 -0.050 0.000 2.685 435 E HA 0.095 4.444 4.350 -0.001 0.000 0.208 435 E C 0.393 176.974 176.600 -0.033 0.000 0.996 435 E CA -0.095 56.289 56.400 -0.026 0.000 1.054 435 E CB 0.827 30.520 29.700 -0.010 0.000 1.075 435 E HN 0.678 nan 8.360 nan 0.000 0.460 436 E N 1.228 121.392 120.200 -0.059 0.000 2.072 436 E HA -0.104 4.245 4.350 -0.001 0.000 0.190 436 E C 1.884 178.417 176.600 -0.111 0.000 0.982 436 E CA 1.486 57.837 56.400 -0.081 0.000 0.803 436 E CB 0.006 29.651 29.700 -0.092 0.000 0.755 436 E HN 0.283 nan 8.360 nan 0.000 0.453 437 A N 0.599 123.347 122.820 -0.120 0.000 1.969 437 A HA 0.007 4.326 4.320 -0.001 0.000 0.218 437 A C 2.375 179.887 177.584 -0.120 0.000 1.169 437 A CA 1.797 53.748 52.037 -0.143 0.000 0.635 437 A CB -0.820 18.117 19.000 -0.106 0.000 0.810 437 A HN 0.364 nan 8.150 nan 0.000 0.445 438 A N -0.180 122.598 122.820 -0.070 0.000 1.898 438 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 438 A C 2.238 179.822 177.584 0.000 0.000 1.181 438 A CA 1.366 53.368 52.037 -0.059 0.000 0.620 438 A CB -0.420 18.612 19.000 0.054 0.000 0.819 438 A HN 0.528 nan 8.150 nan 0.000 0.442 439 R N -0.876 119.638 120.500 0.024 0.000 2.081 439 R HA -0.105 4.234 4.340 -0.001 0.000 0.235 439 R C 2.375 178.674 176.300 -0.001 0.000 1.131 439 R CA 1.174 57.302 56.100 0.047 0.000 0.960 439 R CB -0.618 29.680 30.300 -0.004 0.000 0.856 439 R HN 0.532 nan 8.270 nan 0.000 0.436 440 G N 0.692 109.433 108.800 -0.098 0.000 2.432 440 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.219 440 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.219 440 G C 1.388 176.165 174.900 -0.205 0.000 1.135 440 G CA 0.429 45.433 45.100 -0.160 0.000 0.767 440 G HN 0.187 nan 8.290 nan 0.000 0.550 441 M N -0.796 118.658 119.600 -0.244 0.000 2.099 441 M HA 0.015 4.495 4.480 -0.001 0.000 0.262 441 M C 2.351 178.472 176.300 -0.299 0.000 1.067 441 M CA 1.332 56.429 55.300 -0.338 0.000 1.124 441 M CB -0.069 32.318 32.600 -0.356 0.000 1.353 441 M HN 0.384 nan 8.290 nan 0.000 0.410 442 Y N -1.702 118.561 120.300 -0.062 0.000 2.373 442 Y HA -0.243 4.307 4.550 -0.001 0.000 0.293 442 Y C 2.347 178.266 175.900 0.032 0.000 1.129 442 Y CA 1.399 59.460 58.100 -0.065 0.000 1.226 442 Y CB -0.506 37.841 38.460 -0.187 0.000 1.000 442 Y HN 0.433 nan 8.280 nan 0.000 0.549 443 H N -1.089 117.998 119.070 0.028 0.000 2.357 443 H HA -0.183 4.372 4.556 -0.001 0.000 0.301 443 H C 2.381 177.642 175.328 -0.111 0.000 1.082 443 H CA 1.979 58.009 56.048 -0.029 0.000 1.342 443 H CB -0.182 29.537 29.762 -0.071 0.000 1.389 443 H HN 0.305 nan 8.280 nan 0.000 0.511 444 H N -1.247 117.662 119.070 -0.268 0.000 2.395 444 H HA -0.157 4.398 4.556 -0.001 0.000 0.299 444 H C 1.954 176.999 175.328 -0.471 0.000 1.070 444 H CA 1.336 57.060 56.048 -0.541 0.000 1.356 444 H CB -0.396 28.809 29.762 -0.928 0.000 1.401 444 H HN 0.578 nan 8.280 nan 0.000 0.524 445 W N 1.542 122.545 121.300 -0.496 0.000 2.317 445 W HA -0.287 4.372 4.660 -0.001 0.000 0.318 445 W C 2.690 179.071 176.519 -0.230 0.000 1.227 445 W CA 2.219 59.478 57.345 -0.143 0.000 1.269 445 W CB -0.436 29.082 29.460 0.098 0.000 1.155 445 W HN 0.092 nan 8.180 nan 0.000 0.484 446 M N 1.095 120.716 119.600 0.036 0.000 2.108 446 M HA -0.231 4.248 4.480 -0.001 0.000 0.261 446 M C 1.948 177.999 176.300 -0.414 0.000 1.066 446 M CA 2.058 57.237 55.300 -0.201 0.000 1.107 446 M CB -0.840 31.717 32.600 -0.070 0.000 1.356 446 M HN 0.154 nan 8.290 nan 0.000 0.406 447 R N -0.531 119.690 120.500 -0.465 0.000 2.081 447 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 447 R C 2.315 178.321 176.300 -0.489 0.000 1.131 447 R CA 1.691 57.519 56.100 -0.453 0.000 0.960 447 R CB -0.321 29.715 30.300 -0.440 0.000 0.856 447 R HN 0.465 nan 8.270 nan 0.000 0.436 448 M N -0.240 118.990 119.600 -0.616 0.000 2.117 448 M HA -0.122 4.358 4.480 -0.001 0.000 0.262 448 M C 2.067 178.064 176.300 -0.506 0.000 1.065 448 M CA 1.384 56.351 55.300 -0.556 0.000 1.114 448 M CB -0.133 32.183 32.600 -0.473 0.000 1.361 448 M HN 0.139 nan 8.290 nan 0.000 0.408 449 M N -0.527 118.704 119.600 -0.615 0.000 2.476 449 M HA -0.054 4.426 4.480 -0.001 0.000 0.262 449 M C 2.045 178.096 176.300 -0.415 0.000 1.079 449 M CA 1.281 56.210 55.300 -0.618 0.000 1.104 449 M CB -0.750 31.243 32.600 -1.012 0.000 1.409 449 M HN 0.358 nan 8.290 nan 0.000 0.467 450 S N -1.486 114.001 115.700 -0.355 0.000 2.593 450 S HA 0.157 4.627 4.470 -0.001 0.000 0.235 450 S C 0.365 174.844 174.600 -0.200 0.000 1.059 450 S CA -0.481 57.575 58.200 -0.239 0.000 0.953 450 S CB 0.390 63.465 63.200 -0.209 0.000 0.897 450 S HN 0.406 nan 8.310 nan 0.000 0.507 451 E N 3.192 123.247 120.200 -0.242 0.000 2.055 451 E HA 0.291 4.641 4.350 -0.001 0.000 0.274 451 E C -2.022 174.429 176.600 -0.250 0.000 0.949 451 E CA -2.269 54.007 56.400 -0.206 0.000 0.775 451 E CB 1.585 31.172 29.700 -0.188 0.000 1.097 451 E HN 0.309 nan 8.360 nan 0.000 0.404 452 P HA -0.078 nan 4.420 nan 0.000 0.222 452 P C 0.373 177.553 177.300 -0.199 0.000 1.153 452 P CA 0.557 63.545 63.100 -0.186 0.000 0.798 452 P CB 0.558 32.189 31.700 -0.114 0.000 0.796 453 S N -1.471 114.135 115.700 -0.157 0.000 2.482 453 S HA 0.309 4.779 4.470 -0.001 0.000 0.303 453 S C 0.241 174.802 174.600 -0.066 0.000 1.091 453 S CA -0.738 57.410 58.200 -0.086 0.000 1.057 453 S CB 0.368 63.565 63.200 -0.005 0.000 1.031 453 S HN -0.020 nan 8.310 nan 0.000 0.485 454 W N 3.150 124.476 121.300 0.044 0.000 2.421 454 W HA -0.025 4.634 4.660 -0.001 0.000 0.270 454 W C 2.390 178.939 176.519 0.050 0.000 1.233 454 W CA 0.731 58.117 57.345 0.068 0.000 1.226 454 W CB -0.177 29.325 29.460 0.070 0.000 1.121 454 W HN 0.894 nan 8.180 nan 0.000 0.579 455 A N 0.069 123.028 122.820 0.231 0.000 2.024 455 A HA -0.252 4.067 4.320 -0.001 0.000 0.220 455 A C 1.938 179.591 177.584 0.116 0.000 1.164 455 A CA 2.461 54.583 52.037 0.143 0.000 0.643 455 A CB -1.149 17.907 19.000 0.093 0.000 0.806 455 A HN 0.349 nan 8.150 nan 0.000 0.451 456 T N -3.751 110.866 114.554 0.104 0.000 3.039 456 T HA 0.242 4.592 4.350 -0.001 0.000 0.250 456 T C 1.755 176.536 174.700 0.135 0.000 1.052 456 T CA 0.747 62.897 62.100 0.083 0.000 1.125 456 T CB -0.157 68.728 68.868 0.028 0.000 0.908 456 T HN 0.226 nan 8.240 nan 0.000 0.473 457 L N 0.937 122.269 121.223 0.182 0.000 2.249 457 L HA 0.275 4.614 4.340 -0.001 0.000 0.207 457 L C 1.330 178.582 176.870 0.638 0.000 1.090 457 L CA 0.039 55.054 54.840 0.292 0.000 0.802 457 L CB -0.096 41.973 42.059 0.017 0.000 0.947 457 L HN 0.338 nan 8.230 nan 0.000 0.453 458 K N 1.102 121.805 120.400 0.505 0.000 2.402 458 K HA 0.073 4.392 4.320 -0.001 0.000 0.265 458 K C -2.300 174.112 176.600 -0.313 0.000 0.978 458 K CA -1.203 55.143 56.287 0.099 0.000 0.913 458 K CB -0.728 31.793 32.500 0.035 0.000 0.954 458 K HN -0.108 nan 8.250 nan 0.000 0.511 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.630 63.100 -0.783 0.000 0.800 459 P CB 0.000 31.276 31.700 -0.707 0.000 0.726