REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xr8_1_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 PTCSFLPTFN NIRIWHPRGP NEIEVWAFTL VDADAPAEIK DATA SEQUENCE EEYRRHNIRN FSAGGVFEQD DGENWVEIQK GLRGYKAKSQ PLNAQMGLGR DATA SEQUENCE SQTGHPDFPG NVGYVYAEEA ARGMYHHWMR MMSEPSWATL KP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.415 175.510 -0.158 0.000 1.280 18 N CA 0.000 53.001 53.050 -0.081 0.000 0.885 18 N CB 0.000 38.489 38.487 0.004 0.000 1.341 19 W N 1.273 122.568 121.300 -0.008 0.000 2.335 19 W HA 0.402 5.062 4.660 -0.001 0.000 0.306 19 W C 0.795 177.294 176.519 -0.033 0.000 1.216 19 W CA -0.171 57.164 57.345 -0.017 0.000 1.237 19 W CB 0.799 30.247 29.460 -0.019 0.000 1.243 19 W HN 0.370 nan 8.180 nan 0.000 0.493 20 T N 1.001 115.659 114.554 0.173 0.000 2.928 20 T HA 0.281 4.630 4.350 -0.001 0.000 0.284 20 T C -1.888 172.867 174.700 0.093 0.000 1.008 20 T CA -2.050 60.104 62.100 0.089 0.000 1.057 20 T CB 1.791 70.680 68.868 0.034 0.000 1.018 20 T HN 0.094 nan 8.240 nan 0.000 0.493 21 P HA -0.122 nan 4.420 nan 0.000 0.218 21 P C 1.311 178.618 177.300 0.011 0.000 1.146 21 P CA 0.913 64.009 63.100 -0.005 0.000 0.813 21 P CB 0.188 31.871 31.700 -0.028 0.000 0.778 22 E N -0.516 119.702 120.200 0.030 0.000 2.072 22 E HA -0.113 4.236 4.350 -0.001 0.000 0.190 22 E C 1.908 178.549 176.600 0.069 0.000 0.982 22 E CA 0.974 57.395 56.400 0.035 0.000 0.803 22 E CB -0.334 29.380 29.700 0.024 0.000 0.755 22 E HN 0.088 nan 8.360 nan 0.000 0.453 23 A N 1.216 124.105 122.820 0.116 0.000 2.014 23 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 23 A C 2.044 179.805 177.584 0.294 0.000 1.163 23 A CA 0.622 52.784 52.037 0.209 0.000 0.652 23 A CB -0.302 18.829 19.000 0.217 0.000 0.808 23 A HN 0.258 nan 8.150 nan 0.000 0.449 24 I N -0.233 120.460 120.570 0.204 0.000 2.252 24 I HA -0.175 3.994 4.170 -0.001 0.000 0.245 24 I C 2.470 178.593 176.117 0.009 0.000 1.102 24 I CA 1.266 62.589 61.300 0.039 0.000 1.385 24 I CB -1.122 36.820 38.000 -0.096 0.000 1.064 24 I HN 0.368 nan 8.210 nan 0.000 0.414 25 R N 0.458 120.968 120.500 0.016 0.000 2.120 25 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 25 R C 2.010 178.336 176.300 0.044 0.000 1.123 25 R CA 1.256 57.363 56.100 0.012 0.000 0.975 25 R CB -0.478 29.827 30.300 0.008 0.000 0.866 25 R HN 0.406 nan 8.270 nan 0.000 0.446 26 G N -0.080 108.759 108.800 0.066 0.000 3.124 26 G HA2 0.014 3.974 3.960 -0.001 0.000 0.212 26 G HA3 0.014 3.974 3.960 -0.001 0.000 0.212 26 G C 1.128 176.070 174.900 0.070 0.000 1.181 26 G CA -0.156 44.984 45.100 0.067 0.000 0.803 26 G HN 0.129 nan 8.290 nan 0.000 0.529 27 L N -0.466 120.801 121.223 0.073 0.000 2.298 27 L HA 0.231 4.571 4.340 -0.001 0.000 0.209 27 L C 0.262 177.136 176.870 0.006 0.000 1.084 27 L CA 0.324 55.194 54.840 0.051 0.000 0.816 27 L CB 0.371 42.473 42.059 0.073 0.000 0.967 27 L HN -0.058 nan 8.230 nan 0.000 0.460 28 V N -0.255 119.687 119.914 0.046 0.000 2.540 28 V HA 0.329 4.448 4.120 -0.001 0.000 0.302 28 V C -1.225 174.898 176.094 0.047 0.000 1.035 28 V CA -0.588 61.728 62.300 0.027 0.000 0.873 28 V CB 2.191 34.080 31.823 0.109 0.000 0.992 28 V HN -0.029 nan 8.190 nan 0.000 0.428 29 D N 2.998 123.407 120.400 0.015 0.000 2.378 29 D HA 0.225 4.864 4.640 -0.001 0.000 0.265 29 D C 0.905 177.206 176.300 0.002 0.000 1.229 29 D CA -0.363 53.648 54.000 0.018 0.000 0.914 29 D CB 1.595 42.396 40.800 0.002 0.000 1.140 29 D HN 0.704 nan 8.370 nan 0.000 0.516 30 Q N 1.071 120.878 119.800 0.011 0.000 2.369 30 Q HA -0.082 4.257 4.340 -0.001 0.000 0.206 30 Q C 1.019 176.986 176.000 -0.056 0.000 0.963 30 Q CA 0.940 56.722 55.803 -0.034 0.000 0.894 30 Q CB 0.316 29.003 28.738 -0.085 0.000 0.965 30 Q HN 0.166 nan 8.270 nan 0.000 0.475 31 E N 1.570 121.744 120.200 -0.044 0.000 2.046 31 E HA -0.081 4.268 4.350 -0.001 0.000 0.190 31 E C 1.441 178.024 176.600 -0.028 0.000 0.982 31 E CA 1.346 57.723 56.400 -0.039 0.000 0.800 31 E CB 0.219 29.903 29.700 -0.026 0.000 0.756 31 E HN 0.347 nan 8.360 nan 0.000 0.449 32 K N -1.673 118.714 120.400 -0.021 0.000 2.323 32 K HA 0.181 4.500 4.320 -0.001 0.000 0.197 32 K C 0.329 176.915 176.600 -0.023 0.000 1.043 32 K CA 0.603 56.878 56.287 -0.019 0.000 0.997 32 K CB 0.734 33.226 32.500 -0.014 0.000 0.807 32 K HN 0.244 nan 8.250 nan 0.000 0.497 33 G N 2.056 110.839 108.800 -0.028 0.000 2.414 33 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.256 33 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.256 33 G C -0.481 174.393 174.900 -0.043 0.000 1.128 33 G CA -0.307 44.773 45.100 -0.034 0.000 0.944 33 G HN 0.087 nan 8.290 nan 0.000 0.500 34 L N -0.597 120.596 121.223 -0.050 0.000 2.370 34 L HA 0.811 5.150 4.340 -0.001 0.000 0.266 34 L C 0.214 177.020 176.870 -0.106 0.000 1.002 34 L CA -1.193 53.610 54.840 -0.063 0.000 0.818 34 L CB 2.171 44.206 42.059 -0.040 0.000 1.325 34 L HN 0.116 nan 8.230 nan 0.000 0.418 35 L N 1.500 122.640 121.223 -0.139 0.000 2.376 35 L HA 0.392 4.731 4.340 -0.001 0.000 0.275 35 L C -0.874 175.909 176.870 -0.145 0.000 0.987 35 L CA -0.640 54.066 54.840 -0.225 0.000 0.828 35 L CB 2.078 43.902 42.059 -0.392 0.000 1.249 35 L HN 0.457 nan 8.230 nan 0.000 0.409 36 D N 5.556 125.873 120.400 -0.139 0.000 2.358 36 D HA 0.120 4.760 4.640 -0.001 0.000 0.258 36 D C -1.401 174.840 176.300 -0.099 0.000 1.223 36 D CA -1.685 52.267 54.000 -0.079 0.000 0.886 36 D CB 1.302 42.083 40.800 -0.033 0.000 1.120 36 D HN 0.241 nan 8.370 nan 0.000 0.482 37 P HA -0.092 nan 4.420 nan 0.000 0.231 37 P C 0.860 178.235 177.300 0.126 0.000 1.158 37 P CA 0.493 63.686 63.100 0.155 0.000 0.763 37 P CB 0.263 32.041 31.700 0.131 0.000 0.805 38 R N 0.262 120.777 120.500 0.025 0.000 2.235 38 R HA 0.008 4.348 4.340 -0.001 0.000 0.213 38 R C 2.382 178.651 176.300 -0.052 0.000 1.059 38 R CA 0.840 56.967 56.100 0.046 0.000 0.997 38 R CB -0.771 29.596 30.300 0.112 0.000 0.884 38 R HN 0.360 nan 8.270 nan 0.000 0.462 39 I N -2.696 117.712 120.570 -0.270 0.000 2.756 39 I HA -0.195 3.974 4.170 -0.001 0.000 0.262 39 I C 0.974 176.780 176.117 -0.518 0.000 1.225 39 I CA 1.396 62.415 61.300 -0.469 0.000 1.472 39 I CB -0.262 37.220 38.000 -0.864 0.000 1.094 39 I HN -0.001 nan 8.210 nan 0.000 0.454 40 Y N 1.045 121.199 120.300 -0.244 0.000 2.510 40 Y HA 0.433 4.982 4.550 -0.001 0.000 0.273 40 Y C 2.435 178.303 175.900 -0.053 0.000 1.119 40 Y CA 0.406 58.354 58.100 -0.254 0.000 1.286 40 Y CB 0.131 38.417 38.460 -0.290 0.000 1.061 40 Y HN 0.223 nan 8.280 nan 0.000 0.542 41 A N -1.434 121.468 122.820 0.136 0.000 2.226 41 A HA 0.056 4.375 4.320 -0.001 0.000 0.207 41 A C 0.333 177.991 177.584 0.123 0.000 1.293 41 A CA -0.216 51.901 52.037 0.133 0.000 0.968 41 A CB 0.168 19.251 19.000 0.139 0.000 1.044 41 A HN 0.115 nan 8.150 nan 0.000 0.493 42 D N 0.462 120.939 120.400 0.128 0.000 2.434 42 D HA 0.072 4.712 4.640 -0.001 0.000 0.252 42 D C 0.853 177.266 176.300 0.188 0.000 1.185 42 D CA 0.229 54.331 54.000 0.169 0.000 0.886 42 D CB 1.330 42.242 40.800 0.187 0.000 1.148 42 D HN 0.273 nan 8.370 nan 0.000 0.483 43 Q N 2.318 122.230 119.800 0.187 0.000 2.172 43 Q HA -0.103 4.236 4.340 -0.001 0.000 0.200 43 Q C 1.772 177.917 176.000 0.242 0.000 0.964 43 Q CA 1.230 57.148 55.803 0.192 0.000 0.855 43 Q CB -0.145 28.678 28.738 0.142 0.000 0.918 43 Q HN 0.372 nan 8.270 nan 0.000 0.444 44 S N -1.065 114.792 115.700 0.261 0.000 2.406 44 S HA 0.066 4.535 4.470 -0.001 0.000 0.228 44 S C 1.578 176.310 174.600 0.220 0.000 1.020 44 S CA 0.535 58.913 58.200 0.296 0.000 0.965 44 S CB -0.088 63.382 63.200 0.449 0.000 0.798 44 S HN 0.472 nan 8.310 nan 0.000 0.488 45 L N -0.247 121.047 121.223 0.119 0.000 2.240 45 L HA 0.004 4.343 4.340 -0.001 0.000 0.211 45 L C 2.187 179.130 176.870 0.122 0.000 1.106 45 L CA 1.064 55.863 54.840 -0.068 0.000 0.793 45 L CB -0.458 41.492 42.059 -0.182 0.000 0.927 45 L HN 0.417 nan 8.230 nan 0.000 0.446 46 Y N 1.249 121.618 120.300 0.116 0.000 2.200 46 Y HA -0.231 4.318 4.550 -0.001 0.000 0.290 46 Y C 2.350 178.329 175.900 0.132 0.000 1.137 46 Y CA 1.629 59.834 58.100 0.174 0.000 1.163 46 Y CB -0.008 38.548 38.460 0.160 0.000 0.988 46 Y HN 0.164 nan 8.280 nan 0.000 0.518 47 E N -0.188 120.073 120.200 0.101 0.000 2.204 47 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 47 E C 1.939 178.505 176.600 -0.057 0.000 0.989 47 E CA 1.124 57.525 56.400 0.002 0.000 0.824 47 E CB -0.214 29.545 29.700 0.098 0.000 0.756 47 E HN 0.404 nan 8.360 nan 0.000 0.477 48 L N 1.049 122.252 121.223 -0.033 0.000 2.156 48 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 48 L C 1.914 178.726 176.870 -0.097 0.000 1.095 48 L CA 1.457 56.257 54.840 -0.067 0.000 0.770 48 L CB 0.031 42.037 42.059 -0.089 0.000 0.914 48 L HN 0.042 nan 8.230 nan 0.000 0.439 49 E N -0.642 119.514 120.200 -0.073 0.000 2.110 49 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 49 E C 2.213 178.837 176.600 0.040 0.000 0.988 49 E CA 1.112 57.519 56.400 0.011 0.000 0.804 49 E CB -0.172 29.668 29.700 0.233 0.000 0.745 49 E HN 0.470 nan 8.360 nan 0.000 0.458 50 L N 0.732 121.891 121.223 -0.106 0.000 2.191 50 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 50 L C 2.540 179.411 176.870 0.001 0.000 1.103 50 L CA 1.064 55.863 54.840 -0.069 0.000 0.769 50 L CB -0.252 41.668 42.059 -0.231 0.000 0.908 50 L HN 0.208 nan 8.230 nan 0.000 0.438 51 E N 0.032 120.208 120.200 -0.040 0.000 2.038 51 E HA -0.094 4.255 4.350 -0.001 0.000 0.190 51 E C 2.266 178.841 176.600 -0.041 0.000 0.967 51 E CA 0.163 56.539 56.400 -0.040 0.000 0.816 51 E CB 0.226 29.891 29.700 -0.058 0.000 0.784 51 E HN 0.241 nan 8.360 nan 0.000 0.456 52 R N 0.250 120.695 120.500 -0.091 0.000 2.193 52 R HA 0.038 4.378 4.340 -0.001 0.000 0.213 52 R C 2.111 178.322 176.300 -0.147 0.000 1.055 52 R CA 0.589 56.599 56.100 -0.149 0.000 0.995 52 R CB 0.070 30.238 30.300 -0.221 0.000 0.893 52 R HN 0.207 nan 8.270 nan 0.000 0.459 53 V N -0.601 119.237 119.914 -0.128 0.000 2.721 53 V HA 0.030 4.149 4.120 -0.001 0.000 0.236 53 V C 1.722 177.667 176.094 -0.247 0.000 1.116 53 V CA 0.865 63.051 62.300 -0.190 0.000 1.148 53 V CB -0.375 31.285 31.823 -0.272 0.000 0.886 53 V HN -0.010 nan 8.190 nan 0.000 0.490 54 F N 1.542 121.432 119.950 -0.100 0.000 2.416 54 F HA 0.172 4.698 4.527 -0.001 0.000 0.296 54 F C 2.261 178.089 175.800 0.046 0.000 1.099 54 F CA 1.192 59.139 58.000 -0.089 0.000 1.427 54 F CB -0.463 38.432 39.000 -0.174 0.000 1.079 54 F HN 0.248 nan 8.300 nan 0.000 0.536 55 G N 0.237 109.164 108.800 0.212 0.000 2.920 55 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.208 55 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.208 55 G C 1.195 176.252 174.900 0.261 0.000 1.159 55 G CA 0.107 45.358 45.100 0.251 0.000 0.784 55 G HN 0.456 nan 8.290 nan 0.000 0.535 56 R N -1.304 119.314 120.500 0.196 0.000 2.518 56 R HA 0.348 4.687 4.340 -0.001 0.000 0.419 56 R C -0.325 176.119 176.300 0.240 0.000 0.902 56 R CA -0.275 55.975 56.100 0.250 0.000 1.146 56 R CB 0.063 30.599 30.300 0.393 0.000 1.652 56 R HN 0.045 nan 8.270 nan 0.000 0.555 57 S N 0.462 116.217 115.700 0.092 0.000 2.690 57 S HA 0.394 4.863 4.470 -0.001 0.000 0.291 57 S C -1.146 173.307 174.600 -0.246 0.000 1.138 57 S CA -0.622 57.617 58.200 0.066 0.000 1.013 57 S CB 0.772 64.058 63.200 0.144 0.000 1.053 57 S HN 0.261 nan 8.310 nan 0.000 0.539 58 W N 2.225 123.306 121.300 -0.365 0.000 2.387 58 W HA 0.475 5.135 4.660 -0.002 0.000 0.310 58 W C -0.741 175.833 176.519 0.093 0.000 1.181 58 W CA -0.316 56.862 57.345 -0.278 0.000 1.333 58 W CB 0.050 29.113 29.460 -0.661 0.000 1.286 58 W HN 0.260 nan 8.180 nan 0.000 0.455 59 L N 5.229 126.641 121.223 0.314 0.000 2.307 59 L HA 0.408 4.747 4.340 -0.001 0.000 0.284 59 L C -0.049 176.916 176.870 0.158 0.000 1.023 59 L CA -1.344 53.638 54.840 0.236 0.000 0.810 59 L CB 0.929 43.038 42.059 0.083 0.000 1.231 59 L HN 0.211 nan 8.230 nan 0.000 0.423 60 L N 3.593 124.791 121.223 -0.042 0.000 2.416 60 L HA 0.151 4.490 4.340 -0.001 0.000 0.272 60 L C 0.370 177.114 176.870 -0.209 0.000 1.161 60 L CA 0.727 55.267 54.840 -0.501 0.000 0.845 60 L CB 0.535 42.307 42.059 -0.477 0.000 1.119 60 L HN 0.605 nan 8.230 nan 0.000 0.464 61 L N 4.136 125.233 121.223 -0.210 0.000 2.717 61 L HA 0.538 4.877 4.340 -0.001 0.000 0.239 61 L C 0.899 177.730 176.870 -0.064 0.000 1.086 61 L CA 0.360 55.144 54.840 -0.095 0.000 0.897 61 L CB 0.098 42.096 42.059 -0.100 0.000 1.214 61 L HN 0.891 nan 8.230 nan 0.000 0.508 62 G N -1.320 107.440 108.800 -0.067 0.000 2.332 62 G HA2 0.011 3.970 3.960 -0.001 0.000 0.265 62 G HA3 0.011 3.970 3.960 -0.001 0.000 0.265 62 G C -1.805 173.134 174.900 0.066 0.000 1.329 62 G CA -0.697 44.377 45.100 -0.043 0.000 0.949 62 G HN -0.020 nan 8.290 nan 0.000 0.476 63 H N 0.472 119.552 119.070 0.017 0.000 2.616 63 H HA 0.472 5.028 4.556 -0.001 0.000 0.353 63 H C 1.174 176.450 175.328 -0.086 0.000 1.170 63 H CA -0.051 55.944 56.048 -0.087 0.000 1.212 63 H CB 2.126 31.745 29.762 -0.237 0.000 1.653 63 H HN 0.645 nan 8.280 nan 0.000 0.537 64 E N 0.870 120.944 120.200 -0.210 0.000 2.160 64 E HA -0.147 4.202 4.350 -0.001 0.000 0.195 64 E C 1.704 178.344 176.600 0.067 0.000 0.991 64 E CA 1.493 57.863 56.400 -0.051 0.000 0.810 64 E CB 0.224 29.856 29.700 -0.113 0.000 0.742 64 E HN 0.575 nan 8.360 nan 0.000 0.466 65 S N -0.298 115.516 115.700 0.190 0.000 2.515 65 S HA -0.114 4.355 4.470 -0.001 0.000 0.231 65 S C 1.431 175.994 174.600 -0.062 0.000 0.987 65 S CA 0.663 58.875 58.200 0.020 0.000 0.936 65 S CB -0.404 62.757 63.200 -0.066 0.000 0.766 65 S HN 0.387 nan 8.310 nan 0.000 0.528 66 H N 0.990 120.061 119.070 0.002 0.000 2.462 66 H HA 0.143 4.699 4.556 -0.001 0.000 0.292 66 H C 0.788 176.082 175.328 -0.056 0.000 1.049 66 H CA 1.059 57.067 56.048 -0.067 0.000 1.334 66 H CB 0.277 29.965 29.762 -0.124 0.000 1.404 66 H HN 0.479 nan 8.280 nan 0.000 0.544 67 V N -1.420 118.547 119.914 0.087 0.000 2.405 67 V HA 0.230 4.349 4.120 -0.001 0.000 0.253 67 V C -2.312 173.805 176.094 0.039 0.000 0.963 67 V CA -1.393 60.937 62.300 0.051 0.000 1.003 67 V CB 1.346 33.210 31.823 0.068 0.000 1.251 67 V HN 0.051 nan 8.190 nan 0.000 0.520 68 P HA 0.083 nan 4.420 nan 0.000 0.220 68 P C 0.356 177.669 177.300 0.021 0.000 1.152 68 P CA 1.226 64.337 63.100 0.019 0.000 0.812 68 P CB 0.670 32.375 31.700 0.008 0.000 0.792 69 E N -0.427 119.786 120.200 0.022 0.000 2.243 69 E HA 0.265 4.614 4.350 -0.001 0.000 0.260 69 E C -0.075 176.550 176.600 0.041 0.000 0.985 69 E CA -0.618 55.797 56.400 0.025 0.000 0.858 69 E CB 0.200 29.909 29.700 0.016 0.000 1.210 69 E HN -0.156 nan 8.360 nan 0.000 0.411 70 T N 0.637 115.216 114.554 0.041 0.000 2.908 70 T HA 0.304 4.653 4.350 -0.001 0.000 0.301 70 T C 1.145 175.886 174.700 0.069 0.000 1.019 70 T CA 1.113 63.246 62.100 0.055 0.000 1.152 70 T CB 0.174 69.067 68.868 0.041 0.000 0.966 70 T HN 0.719 nan 8.240 nan 0.000 0.540 71 G N 3.303 112.167 108.800 0.106 0.000 2.253 71 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.251 71 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.251 71 G C -0.068 174.963 174.900 0.218 0.000 0.998 71 G CA -0.218 44.964 45.100 0.138 0.000 0.621 71 G HN 0.703 nan 8.290 nan 0.000 0.524 72 D N 1.231 121.715 120.400 0.140 0.000 2.450 72 D HA 0.486 5.125 4.640 -0.001 0.000 0.247 72 D C 0.585 176.994 176.300 0.182 0.000 1.162 72 D CA 0.622 54.669 54.000 0.078 0.000 0.879 72 D CB 0.099 40.909 40.800 0.016 0.000 1.163 72 D HN 0.507 nan 8.370 nan 0.000 0.472 73 F N 0.934 120.964 119.950 0.132 0.000 2.579 73 F HA 0.734 5.260 4.527 -0.002 0.000 0.324 73 F C -1.410 174.423 175.800 0.056 0.000 1.058 73 F CA -1.519 56.562 58.000 0.136 0.000 0.944 73 F CB 1.112 40.287 39.000 0.293 0.000 1.245 73 F HN 0.098 nan 8.300 nan 0.000 0.477 74 L N 2.432 123.791 121.223 0.227 0.000 2.470 74 L HA 0.815 5.154 4.340 -0.001 0.000 0.268 74 L C -1.090 175.848 176.870 0.113 0.000 0.964 74 L CA -0.689 54.206 54.840 0.093 0.000 0.839 74 L CB 1.754 43.797 42.059 -0.026 0.000 1.276 74 L HN 1.043 nan 8.230 nan 0.000 0.403 75 A N 3.371 126.280 122.820 0.148 0.000 2.269 75 A HA 0.722 5.042 4.320 -0.001 0.000 0.302 75 A C -0.039 177.622 177.584 0.127 0.000 1.266 75 A CA 0.179 52.250 52.037 0.056 0.000 0.894 75 A CB 0.660 19.707 19.000 0.078 0.000 1.147 75 A HN 0.769 nan 8.150 nan 0.000 0.537 76 T N 1.130 115.630 114.554 -0.089 0.000 2.618 76 T HA 0.705 5.054 4.350 -0.001 0.000 0.286 76 T C -1.583 172.774 174.700 -0.571 0.000 1.027 76 T CA -0.330 61.655 62.100 -0.191 0.000 1.063 76 T CB 0.624 69.452 68.868 -0.067 0.000 1.440 76 T HN 0.459 nan 8.240 nan 0.000 0.505 77 Y N 0.178 120.095 120.300 -0.638 0.000 2.545 77 Y HA 0.698 5.247 4.550 -0.001 0.000 0.348 77 Y C -0.091 175.638 175.900 -0.285 0.000 1.002 77 Y CA -0.915 56.847 58.100 -0.563 0.000 1.039 77 Y CB 2.280 40.148 38.460 -0.987 0.000 1.271 77 Y HN 0.420 nan 8.280 nan 0.000 0.467 78 M N 2.831 122.435 119.600 0.007 0.000 1.999 78 M HA 0.434 4.913 4.480 -0.001 0.000 0.299 78 M C 0.473 176.832 176.300 0.098 0.000 0.900 78 M CA -0.118 55.225 55.300 0.073 0.000 0.904 78 M CB 1.223 33.858 32.600 0.058 0.000 1.477 78 M HN 0.988 nan 8.290 nan 0.000 0.403 79 G N 2.345 111.106 108.800 -0.065 0.000 2.557 79 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.292 79 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.292 79 G C 0.352 175.112 174.900 -0.234 0.000 1.162 79 G CA 0.352 45.212 45.100 -0.400 0.000 0.964 79 G HN 0.697 nan 8.290 nan 0.000 0.541 80 E N 1.339 121.468 120.200 -0.120 0.000 2.498 80 E HA 0.143 4.492 4.350 -0.001 0.000 0.203 80 E C -0.508 176.181 176.600 0.149 0.000 1.013 80 E CA -0.185 56.209 56.400 -0.011 0.000 0.927 80 E CB 0.434 30.123 29.700 -0.019 0.000 1.012 80 E HN 0.459 nan 8.360 nan 0.000 0.482 81 D N 3.892 124.361 120.400 0.114 0.000 2.339 81 D HA 0.089 4.729 4.640 -0.001 0.000 0.256 81 D C -2.238 174.053 176.300 -0.014 0.000 1.214 81 D CA -1.347 52.703 54.000 0.083 0.000 0.877 81 D CB 1.179 42.053 40.800 0.122 0.000 1.111 81 D HN 0.013 nan 8.370 nan 0.000 0.478 82 P HA 0.018 nan 4.420 nan 0.000 0.276 82 P C -0.297 176.773 177.300 -0.384 0.000 1.235 82 P CA -0.305 62.406 63.100 -0.648 0.000 0.772 82 P CB 1.097 32.503 31.700 -0.491 0.000 0.871 83 V N 1.546 121.186 119.914 -0.455 0.000 2.962 83 V HA 0.652 4.771 4.120 -0.001 0.000 0.313 83 V C -0.533 175.295 176.094 -0.444 0.000 1.099 83 V CA -1.111 60.980 62.300 -0.349 0.000 0.971 83 V CB 2.190 33.863 31.823 -0.250 0.000 1.028 83 V HN 0.208 nan 8.190 nan 0.000 0.430 84 V N 4.127 123.660 119.914 -0.635 0.000 2.417 84 V HA 0.549 4.668 4.120 -0.001 0.000 0.291 84 V C -0.061 175.699 176.094 -0.556 0.000 1.024 84 V CA -0.343 61.531 62.300 -0.709 0.000 0.861 84 V CB 1.503 32.571 31.823 -1.259 0.000 0.985 84 V HN 1.052 nan 8.190 nan 0.000 0.436 85 M N 6.482 125.931 119.600 -0.252 0.000 2.167 85 M HA 0.790 5.269 4.480 -0.001 0.000 0.333 85 M C -1.694 174.628 176.300 0.035 0.000 1.030 85 M CA -0.407 54.829 55.300 -0.107 0.000 0.963 85 M CB 1.528 34.088 32.600 -0.067 0.000 1.589 85 M HN 0.551 nan 8.290 nan 0.000 0.431 86 V N 5.483 125.459 119.914 0.103 0.000 2.668 86 V HA 0.579 4.698 4.120 -0.001 0.000 0.304 86 V C -1.187 175.026 176.094 0.198 0.000 1.071 86 V CA -0.725 61.719 62.300 0.239 0.000 0.894 86 V CB 2.044 34.118 31.823 0.418 0.000 1.008 86 V HN 1.009 nan 8.190 nan 0.000 0.425 87 R N 5.379 125.981 120.500 0.169 0.000 2.401 87 R HA 0.416 4.755 4.340 -0.001 0.000 0.299 87 R C 0.057 176.434 176.300 0.128 0.000 1.064 87 R CA 0.180 56.353 56.100 0.121 0.000 1.000 87 R CB 0.631 30.984 30.300 0.089 0.000 0.973 87 R HN 0.774 nan 8.270 nan 0.000 0.438 88 Q N 2.856 122.719 119.800 0.104 0.000 2.237 88 Q HA 0.100 4.439 4.340 -0.001 0.000 0.219 88 Q C 0.485 176.525 176.000 0.066 0.000 0.999 88 Q CA -0.453 55.407 55.803 0.094 0.000 0.959 88 Q CB 0.947 29.737 28.738 0.085 0.000 1.173 88 Q HN 0.491 nan 8.270 nan 0.000 0.527 89 K N 1.168 121.602 120.400 0.056 0.000 2.097 89 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 89 K C 0.793 177.411 176.600 0.031 0.000 1.049 89 K CA 1.896 58.206 56.287 0.039 0.000 0.933 89 K CB -0.112 32.407 32.500 0.031 0.000 0.717 89 K HN 0.609 nan 8.250 nan 0.000 0.442 90 D N -0.183 120.236 120.400 0.031 0.000 2.324 90 D HA -0.035 4.605 4.640 -0.001 0.000 0.235 90 D C -0.391 175.924 176.300 0.024 0.000 1.095 90 D CA 0.155 54.170 54.000 0.024 0.000 0.871 90 D CB -0.091 40.722 40.800 0.022 0.000 0.906 90 D HN 0.305 nan 8.370 nan 0.000 0.522 91 K N -0.997 119.420 120.400 0.029 0.000 3.446 91 K HA -0.163 4.156 4.320 -0.001 0.000 0.312 91 K C 0.009 176.626 176.600 0.029 0.000 1.329 91 K CA 0.913 57.216 56.287 0.027 0.000 0.935 91 K CB -2.156 30.354 32.500 0.016 0.000 1.281 91 K HN 0.483 nan 8.250 nan 0.000 0.457 92 S N 0.183 115.906 115.700 0.037 0.000 2.693 92 S HA 0.727 5.196 4.470 -0.001 0.000 0.276 92 S C 0.183 174.818 174.600 0.058 0.000 1.192 92 S CA -1.003 57.221 58.200 0.041 0.000 0.994 92 S CB 1.647 64.871 63.200 0.041 0.000 1.012 92 S HN 0.234 nan 8.310 nan 0.000 0.550 93 I N 1.042 121.648 120.570 0.059 0.000 2.378 93 I HA 0.415 4.585 4.170 -0.001 0.000 0.291 93 I C -0.086 176.082 176.117 0.085 0.000 0.992 93 I CA -0.491 60.852 61.300 0.072 0.000 1.154 93 I CB 1.679 39.711 38.000 0.052 0.000 1.315 93 I HN 0.561 nan 8.210 nan 0.000 0.448 94 K N 5.367 125.839 120.400 0.119 0.000 2.221 94 K HA 0.700 5.020 4.320 -0.001 0.000 0.258 94 K C -1.280 175.405 176.600 0.142 0.000 0.944 94 K CA -0.780 55.596 56.287 0.148 0.000 0.823 94 K CB 2.826 35.445 32.500 0.199 0.000 1.113 94 K HN 0.251 nan 8.250 nan 0.000 0.431 95 V N 4.782 124.747 119.914 0.085 0.000 2.409 95 V HA 0.518 4.637 4.120 -0.001 0.000 0.291 95 V C -0.868 175.256 176.094 0.051 0.000 1.020 95 V CA -0.795 61.472 62.300 -0.054 0.000 0.848 95 V CB 0.523 32.250 31.823 -0.161 0.000 0.990 95 V HN 0.688 nan 8.190 nan 0.000 0.430 96 F N 3.437 123.353 119.950 -0.056 0.000 2.599 96 F HA 0.800 5.326 4.527 -0.001 0.000 0.311 96 F C -0.960 174.864 175.800 0.039 0.000 1.076 96 F CA -1.687 56.327 58.000 0.023 0.000 0.937 96 F CB 1.352 40.346 39.000 -0.009 0.000 1.282 96 F HN 0.338 nan 8.300 nan 0.000 0.460 97 L N 2.985 124.414 121.223 0.343 0.000 2.499 97 L HA 0.187 4.526 4.340 -0.001 0.000 0.273 97 L C 0.397 177.281 176.870 0.024 0.000 1.195 97 L CA 0.403 55.355 54.840 0.187 0.000 0.882 97 L CB -0.141 41.995 42.059 0.129 0.000 1.133 97 L HN 0.768 nan 8.230 nan 0.000 0.483 98 N N 5.300 123.920 118.700 -0.133 0.000 3.103 98 N HA 0.093 4.832 4.740 -0.001 0.000 0.305 98 N C -1.077 174.377 175.510 -0.093 0.000 1.232 98 N CA 0.271 53.210 53.050 -0.185 0.000 1.190 98 N CB -0.330 37.986 38.487 -0.284 0.000 1.461 98 N HN 0.706 nan 8.380 nan 0.000 0.538 99 Q N 1.425 121.203 119.800 -0.037 0.000 2.313 99 Q HA 0.167 4.506 4.340 -0.001 0.000 0.255 99 Q C -1.403 174.615 176.000 0.031 0.000 0.944 99 Q CA -0.648 55.154 55.803 -0.001 0.000 0.881 99 Q CB 1.183 29.924 28.738 0.005 0.000 1.375 99 Q HN 0.405 nan 8.270 nan 0.000 0.422 100 C N 4.073 123.418 119.300 0.074 0.000 2.632 100 C HA 0.292 4.751 4.460 -0.001 0.000 0.415 100 C C 1.427 176.531 174.990 0.191 0.000 1.332 100 C CA -0.019 59.111 59.018 0.186 0.000 1.874 100 C CB -0.166 27.713 27.740 0.232 0.000 2.596 100 C HN 0.955 nan 8.230 nan 0.000 0.590 101 R N 2.111 122.809 120.500 0.330 0.000 2.313 101 R HA -0.017 4.322 4.340 -0.001 0.000 0.199 101 R C 1.821 178.277 176.300 0.259 0.000 0.958 101 R CA 0.279 56.599 56.100 0.367 0.000 1.047 101 R CB -0.305 30.358 30.300 0.605 0.000 0.955 101 R HN 0.863 nan 8.270 nan 0.000 0.481 102 H N 0.228 119.187 119.070 -0.185 0.000 2.265 102 H HA -0.010 4.545 4.556 -0.001 0.000 0.305 102 H C 1.025 176.178 175.328 -0.291 0.000 1.054 102 H CA 1.229 56.944 56.048 -0.556 0.000 1.296 102 H CB 0.501 29.414 29.762 -1.416 0.000 1.395 102 H HN -0.081 nan 8.280 nan 0.000 0.502 103 R N -0.716 119.534 120.500 -0.416 0.000 2.590 103 R HA 0.178 4.517 4.340 -0.001 0.000 0.410 103 R C 0.239 176.525 176.300 -0.024 0.000 1.010 103 R CA 0.612 56.531 56.100 -0.300 0.000 1.155 103 R CB 0.623 30.651 30.300 -0.454 0.000 1.455 103 R HN 0.690 nan 8.270 nan 0.000 0.567 104 G N 0.649 109.461 108.800 0.020 0.000 2.141 104 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.231 104 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.231 104 G C -0.009 174.935 174.900 0.074 0.000 0.984 104 G CA 0.286 45.417 45.100 0.052 0.000 0.660 104 G HN 0.268 nan 8.290 nan 0.000 0.525 105 M N 1.067 120.740 119.600 0.123 0.000 2.243 105 M HA 0.516 4.996 4.480 -0.001 0.000 0.341 105 M C 0.863 177.204 176.300 0.069 0.000 1.130 105 M CA -0.899 54.467 55.300 0.110 0.000 1.162 105 M CB 0.414 33.126 32.600 0.187 0.000 1.497 105 M HN 0.273 nan 8.290 nan 0.000 0.456 106 R N 3.839 124.358 120.500 0.032 0.000 2.449 106 R HA 0.159 4.498 4.340 -0.001 0.000 0.296 106 R C 0.486 176.797 176.300 0.019 0.000 1.047 106 R CA 0.056 56.156 56.100 -0.001 0.000 1.018 106 R CB 0.057 30.348 30.300 -0.016 0.000 0.962 106 R HN 0.922 nan 8.270 nan 0.000 0.428 107 I N 2.726 123.286 120.570 -0.017 0.000 2.277 107 I HA -0.107 4.062 4.170 -0.001 0.000 0.243 107 I C 1.016 177.134 176.117 0.001 0.000 1.094 107 I CA 0.446 61.757 61.300 0.019 0.000 1.393 107 I CB 0.069 38.014 38.000 -0.091 0.000 1.078 107 I HN 0.485 nan 8.210 nan 0.000 0.417 108 C N 2.414 121.623 119.300 -0.151 0.000 2.255 108 C HA 0.379 4.838 4.460 -0.001 0.000 0.326 108 C C 1.363 176.296 174.990 -0.095 0.000 1.258 108 C CA -0.536 58.363 59.018 -0.198 0.000 1.676 108 C CB -0.402 27.011 27.740 -0.544 0.000 2.314 108 C HN 0.370 nan 8.230 nan 0.000 0.509 109 R N 3.080 123.577 120.500 -0.005 0.000 2.468 109 R HA 0.230 4.570 4.340 -0.001 0.000 0.280 109 R C 0.130 176.483 176.300 0.088 0.000 0.963 109 R CA -0.059 56.063 56.100 0.038 0.000 1.083 109 R CB 0.491 30.819 30.300 0.047 0.000 1.200 109 R HN 0.679 nan 8.270 nan 0.000 0.541 110 S N -0.392 115.397 115.700 0.148 0.000 2.638 110 S HA 0.222 4.691 4.470 -0.001 0.000 0.302 110 S C -0.128 174.633 174.600 0.268 0.000 1.096 110 S CA -0.935 57.406 58.200 0.235 0.000 0.953 110 S CB 2.031 65.453 63.200 0.370 0.000 1.107 110 S HN -0.055 nan 8.310 nan 0.000 0.503 111 D N 1.197 121.703 120.400 0.176 0.000 2.097 111 D HA 0.268 4.907 4.640 -0.001 0.000 0.197 111 D C 0.638 177.001 176.300 0.106 0.000 0.984 111 D CA 1.383 55.450 54.000 0.112 0.000 0.826 111 D CB -0.003 40.801 40.800 0.007 0.000 0.973 111 D HN 0.652 nan 8.370 nan 0.000 0.460 112 A N -1.702 121.125 122.820 0.012 0.000 2.599 112 A HA 0.728 5.048 4.320 -0.001 0.000 0.290 112 A C -0.104 177.081 177.584 -0.665 0.000 1.101 112 A CA -0.003 51.840 52.037 -0.324 0.000 0.674 112 A CB 1.497 20.357 19.000 -0.235 0.000 1.277 112 A HN 0.363 nan 8.150 nan 0.000 0.419 113 G N -0.116 107.987 108.800 -1.162 0.000 2.350 113 G HA2 0.325 4.284 3.960 -0.001 0.000 0.276 113 G HA3 0.325 4.284 3.960 -0.001 0.000 0.276 113 G C -1.741 172.724 174.900 -0.724 0.000 1.313 113 G CA -0.214 44.416 45.100 -0.783 0.000 0.903 113 G HN 1.036 nan 8.290 nan 0.000 0.490 114 N N 0.410 119.011 118.700 -0.165 0.000 2.372 114 N HA 0.638 5.378 4.740 -0.001 0.000 0.285 114 N C -0.501 175.152 175.510 0.238 0.000 1.008 114 N CA 0.171 53.257 53.050 0.060 0.000 0.880 114 N CB 1.819 40.316 38.487 0.017 0.000 1.239 114 N HN 1.083 nan 8.380 nan 0.000 0.484 115 A N 3.106 126.080 122.820 0.256 0.000 2.355 115 A HA 0.408 4.727 4.320 -0.001 0.000 0.317 115 A C 0.378 177.877 177.584 -0.143 0.000 1.094 115 A CA -0.532 51.486 52.037 -0.030 0.000 0.764 115 A CB 1.490 20.190 19.000 -0.500 0.000 1.230 115 A HN 0.713 nan 8.150 nan 0.000 0.448 116 K N 0.554 120.869 120.400 -0.141 0.000 2.262 116 K HA 0.447 4.766 4.320 -0.001 0.000 0.200 116 K C 0.547 177.051 176.600 -0.160 0.000 1.049 116 K CA 1.471 57.693 56.287 -0.108 0.000 0.979 116 K CB 0.386 32.853 32.500 -0.056 0.000 0.773 116 K HN 0.937 nan 8.250 nan 0.000 0.474 117 A N -0.648 122.008 122.820 -0.272 0.000 2.599 117 A HA 0.675 4.994 4.320 -0.001 0.000 0.290 117 A C -1.665 175.661 177.584 -0.430 0.000 1.101 117 A CA -0.789 51.101 52.037 -0.245 0.000 0.674 117 A CB 0.680 19.640 19.000 -0.066 0.000 1.277 117 A HN 0.030 nan 8.150 nan 0.000 0.419 118 F N 0.878 120.901 119.950 0.123 0.000 2.460 118 F HA 0.553 5.079 4.527 -0.001 0.000 0.341 118 F C 0.358 176.308 175.800 0.249 0.000 1.130 118 F CA -0.214 57.868 58.000 0.136 0.000 0.962 118 F CB 2.699 41.781 39.000 0.136 0.000 1.171 118 F HN 0.409 nan 8.300 nan 0.000 0.436 119 T N 2.302 117.062 114.554 0.343 0.000 2.797 119 T HA 0.192 4.541 4.350 -0.001 0.000 0.279 119 T C -0.674 174.216 174.700 0.316 0.000 0.991 119 T CA -0.527 61.756 62.100 0.305 0.000 0.979 119 T CB 1.350 70.323 68.868 0.176 0.000 0.943 119 T HN 0.730 nan 8.240 nan 0.000 0.444 120 C N 3.757 123.288 119.300 0.385 0.000 2.632 120 C HA 0.291 4.751 4.460 -0.001 0.000 0.415 120 C C 2.145 177.279 174.990 0.239 0.000 1.332 120 C CA 0.037 59.251 59.018 0.328 0.000 1.874 120 C CB -0.794 27.193 27.740 0.412 0.000 2.596 120 C HN 1.066 nan 8.230 nan 0.000 0.590 121 S N 4.165 119.972 115.700 0.180 0.000 2.489 121 S HA -0.106 4.364 4.470 -0.001 0.000 0.228 121 S C 1.511 176.193 174.600 0.138 0.000 0.995 121 S CA 0.716 58.993 58.200 0.128 0.000 0.934 121 S CB -0.489 62.754 63.200 0.072 0.000 0.771 121 S HN 0.946 nan 8.310 nan 0.000 0.522 122 Y N 1.631 121.925 120.300 -0.010 0.000 2.114 122 Y HA -0.103 4.446 4.550 -0.001 0.000 0.284 122 Y C 1.911 177.609 175.900 -0.336 0.000 1.119 122 Y CA 1.523 59.513 58.100 -0.183 0.000 1.108 122 Y CB 0.132 38.507 38.460 -0.140 0.000 0.995 122 Y HN 0.404 nan 8.280 nan 0.000 0.491 123 H N -1.566 117.611 119.070 0.178 0.000 2.923 123 H HA 0.281 4.836 4.556 -0.001 0.000 0.268 123 H C 0.836 176.277 175.328 0.189 0.000 1.148 123 H CA 0.434 56.532 56.048 0.082 0.000 1.146 123 H CB 1.042 30.737 29.762 -0.113 0.000 1.607 123 H HN 0.484 nan 8.280 nan 0.000 0.566 124 G N 0.383 109.358 108.800 0.292 0.000 2.160 124 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.244 124 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.244 124 G C -0.582 174.521 174.900 0.337 0.000 1.022 124 G CA -0.353 44.908 45.100 0.268 0.000 0.741 124 G HN 0.199 nan 8.290 nan 0.000 0.508 125 W N 0.638 121.978 121.300 0.067 0.000 2.368 125 W HA 0.646 5.306 4.660 -0.001 0.000 0.316 125 W C 0.552 176.962 176.519 -0.182 0.000 1.375 125 W CA -0.420 56.875 57.345 -0.083 0.000 1.261 125 W CB 0.567 30.000 29.460 -0.045 0.000 1.298 125 W HN 0.664 nan 8.180 nan 0.000 0.539 126 A N 5.226 127.944 122.820 -0.171 0.000 2.305 126 A HA 0.752 5.071 4.320 -0.001 0.000 0.322 126 A C -1.667 175.681 177.584 -0.393 0.000 1.187 126 A CA -0.433 51.516 52.037 -0.147 0.000 0.825 126 A CB 0.418 19.374 19.000 -0.074 0.000 1.164 126 A HN 0.511 nan 8.150 nan 0.000 0.498 127 Y N 0.910 121.278 120.300 0.114 0.000 2.485 127 Y HA 0.441 4.990 4.550 -0.001 0.000 0.345 127 Y C 0.292 176.239 175.900 0.079 0.000 0.998 127 Y CA -1.012 57.139 58.100 0.084 0.000 1.059 127 Y CB 1.600 40.126 38.460 0.110 0.000 1.234 127 Y HN 0.849 nan 8.280 nan 0.000 0.461 128 D N 0.817 121.317 120.400 0.166 0.000 2.433 128 D HA 0.100 4.739 4.640 -0.001 0.000 0.255 128 D C 1.101 177.521 176.300 0.199 0.000 1.226 128 D CA -0.511 53.556 54.000 0.111 0.000 1.015 128 D CB 0.579 41.406 40.800 0.045 0.000 1.091 128 D HN 0.616 nan 8.370 nan 0.000 0.527 129 I N -3.656 117.010 120.570 0.160 0.000 2.850 129 I HA -0.001 4.168 4.170 -0.001 0.000 0.266 129 I C 1.648 177.960 176.117 0.325 0.000 1.257 129 I CA 1.056 62.544 61.300 0.312 0.000 1.465 129 I CB -0.484 37.632 38.000 0.192 0.000 1.091 129 I HN 0.321 nan 8.210 nan 0.000 0.467 130 A N 1.326 124.230 122.820 0.140 0.000 2.251 130 A HA 0.445 4.764 4.320 -0.001 0.000 0.209 130 A C 1.918 179.376 177.584 -0.209 0.000 1.187 130 A CA 0.537 52.607 52.037 0.055 0.000 0.823 130 A CB -0.725 18.295 19.000 0.034 0.000 0.846 130 A HN 0.819 nan 8.150 nan 0.000 0.486 131 G N -0.595 107.939 108.800 -0.444 0.000 2.137 131 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.237 131 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.237 131 G C 0.120 174.808 174.900 -0.353 0.000 1.002 131 G CA 0.522 44.962 45.100 -1.100 0.000 0.702 131 G HN 0.625 nan 8.290 nan 0.000 0.515 132 K N 0.026 120.381 120.400 -0.075 0.000 2.183 132 K HA 0.559 4.878 4.320 -0.001 0.000 0.274 132 K C 0.231 176.888 176.600 0.095 0.000 1.009 132 K CA -1.070 55.230 56.287 0.022 0.000 0.888 132 K CB 0.770 33.258 32.500 -0.020 0.000 1.078 132 K HN 0.136 nan 8.250 nan 0.000 0.459 133 L N 6.460 127.723 121.223 0.067 0.000 2.456 133 L HA 0.008 4.348 4.340 -0.001 0.000 0.277 133 L C 0.508 177.241 176.870 -0.228 0.000 1.124 133 L CA 0.498 55.222 54.840 -0.194 0.000 0.880 133 L CB 0.814 42.772 42.059 -0.167 0.000 1.192 133 L HN 0.575 nan 8.230 nan 0.000 0.463 134 V N 1.425 121.186 119.914 -0.255 0.000 3.570 134 V HA 0.411 4.530 4.120 -0.001 0.000 0.257 134 V C 0.512 176.478 176.094 -0.214 0.000 1.272 134 V CA 0.005 62.193 62.300 -0.185 0.000 1.079 134 V CB -0.151 31.606 31.823 -0.110 0.000 0.829 134 V HN 0.833 nan 8.190 nan 0.000 0.454 135 N N 0.209 118.739 118.700 -0.283 0.000 2.478 135 N HA 0.393 5.132 4.740 -0.001 0.000 0.291 135 N C -2.006 173.271 175.510 -0.388 0.000 1.090 135 N CA -0.044 52.843 53.050 -0.272 0.000 0.911 135 N CB 2.937 41.317 38.487 -0.177 0.000 1.546 135 N HN 0.055 nan 8.380 nan 0.000 0.500 136 V N 4.677 124.321 119.914 -0.450 0.000 2.378 136 V HA 0.434 4.554 4.120 -0.001 0.000 0.288 136 V C -2.104 173.830 176.094 -0.267 0.000 1.016 136 V CA -1.668 60.270 62.300 -0.603 0.000 0.840 136 V CB 1.590 32.804 31.823 -1.015 0.000 0.994 136 V HN 0.561 nan 8.190 nan 0.000 0.431 137 P HA 0.256 nan 4.420 nan 0.000 0.268 137 P C -0.008 177.311 177.300 0.033 0.000 1.204 137 P CA 0.164 63.185 63.100 -0.132 0.000 0.768 137 P CB -0.036 31.643 31.700 -0.036 0.000 0.842 138 F N -0.448 119.523 119.950 0.035 0.000 3.074 138 F HA -0.245 4.281 4.527 -0.001 0.000 0.289 138 F C 1.618 177.480 175.800 0.103 0.000 0.863 138 F CA 0.693 58.723 58.000 0.050 0.000 1.121 138 F CB -1.803 37.222 39.000 0.042 0.000 1.169 138 F HN 0.410 nan 8.300 nan 0.000 0.570 139 E N 0.788 121.089 120.200 0.168 0.000 2.077 139 E HA -0.262 4.087 4.350 -0.001 0.000 0.193 139 E C 2.177 178.905 176.600 0.214 0.000 0.989 139 E CA 1.671 58.180 56.400 0.182 0.000 0.800 139 E CB 0.070 29.729 29.700 -0.069 0.000 0.746 139 E HN 0.453 nan 8.360 nan 0.000 0.452 140 K N 0.817 121.291 120.400 0.123 0.000 2.057 140 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 140 K C 1.756 178.419 176.600 0.106 0.000 1.049 140 K CA 1.679 58.025 56.287 0.099 0.000 0.931 140 K CB 0.095 32.630 32.500 0.060 0.000 0.714 140 K HN 0.018 nan 8.250 nan 0.000 0.440 141 E N -1.223 119.056 120.200 0.133 0.000 2.285 141 E HA 0.043 4.392 4.350 -0.001 0.000 0.194 141 E C 0.950 177.561 176.600 0.018 0.000 0.997 141 E CA 1.032 57.486 56.400 0.092 0.000 0.845 141 E CB 0.421 30.210 29.700 0.148 0.000 0.782 141 E HN 0.385 nan 8.360 nan 0.000 0.491 142 A N -1.096 121.732 122.820 0.014 0.000 2.548 142 A HA 0.346 4.665 4.320 -0.001 0.000 0.236 142 A C 0.031 177.350 177.584 -0.442 0.000 1.246 142 A CA -0.318 51.590 52.037 -0.214 0.000 0.993 142 A CB 0.416 19.235 19.000 -0.301 0.000 1.209 142 A HN 0.083 nan 8.150 nan 0.000 0.570 154 D N 5.254 125.287 120.400 -0.612 0.000 2.620 154 D HA 0.365 5.004 4.640 -0.001 0.000 0.252 154 D C 0.290 176.174 176.300 -0.694 0.000 1.207 154 D CA -0.424 53.263 54.000 -0.521 0.000 0.884 154 D CB 1.778 42.457 40.800 -0.203 0.000 1.262 154 D HN 0.599 nan 8.370 nan 0.000 0.552 155 K N 2.054 122.021 120.400 -0.721 0.000 2.209 155 K HA -0.109 4.211 4.320 -0.001 0.000 0.204 155 K C 1.678 178.138 176.600 -0.233 0.000 1.048 155 K CA 1.098 57.077 56.287 -0.513 0.000 0.940 155 K CB 0.056 32.318 32.500 -0.396 0.000 0.729 155 K HN 0.458 nan 8.250 nan 0.000 0.451 156 A N 2.276 124.974 122.820 -0.202 0.000 1.972 156 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 156 A C 1.848 179.363 177.584 -0.115 0.000 1.169 156 A CA 1.648 53.608 52.037 -0.129 0.000 0.635 156 A CB -0.312 18.618 19.000 -0.117 0.000 0.810 156 A HN 0.535 nan 8.150 nan 0.000 0.446 157 E N -2.938 117.166 120.200 -0.159 0.000 2.474 157 E HA -0.025 4.324 4.350 -0.001 0.000 0.195 157 E C 0.513 176.905 176.600 -0.347 0.000 1.039 157 E CA -0.263 55.988 56.400 -0.248 0.000 0.881 157 E CB -0.173 29.340 29.700 -0.312 0.000 0.970 157 E HN 0.781 nan 8.360 nan 0.000 0.486 158 W N 1.925 123.178 121.300 -0.078 0.000 2.926 158 W HA 0.404 5.063 4.660 -0.002 0.000 0.419 158 W C 0.771 177.397 176.519 0.177 0.000 0.993 158 W CA -0.466 56.916 57.345 0.061 0.000 2.025 158 W CB 1.044 30.547 29.460 0.072 0.000 1.152 158 W HN 0.051 nan 8.180 nan 0.000 0.659 159 G N 1.745 110.699 108.800 0.258 0.000 2.537 159 G HA2 0.387 4.346 3.960 -0.001 0.000 0.273 159 G HA3 0.387 4.346 3.960 -0.001 0.000 0.273 159 G C -2.215 172.805 174.900 0.201 0.000 1.189 159 G CA -1.059 44.215 45.100 0.291 0.000 0.881 159 G HN -0.269 nan 8.290 nan 0.000 0.535 160 P HA 0.068 nan 4.420 nan 0.000 0.269 160 P C -0.034 177.331 177.300 0.108 0.000 1.215 160 P CA -0.555 62.606 63.100 0.101 0.000 0.780 160 P CB 0.890 32.637 31.700 0.078 0.000 0.898 161 L N 2.586 123.870 121.223 0.103 0.000 2.540 161 L HA 0.001 4.340 4.340 -0.001 0.000 0.276 161 L C 0.483 177.533 176.870 0.300 0.000 1.212 161 L CA 0.823 55.732 54.840 0.114 0.000 0.893 161 L CB -0.313 41.724 42.059 -0.036 0.000 1.138 161 L HN 0.272 nan 8.230 nan 0.000 0.491 162 Q N 3.698 123.654 119.800 0.259 0.000 2.259 162 Q HA 0.622 4.961 4.340 -0.001 0.000 0.246 162 Q C -0.564 175.630 176.000 0.324 0.000 0.920 162 Q CA -0.194 55.775 55.803 0.276 0.000 0.895 162 Q CB 1.686 30.515 28.738 0.152 0.000 1.220 162 Q HN 0.848 nan 8.270 nan 0.000 0.439 163 A N 2.338 125.233 122.820 0.126 0.000 2.337 163 A HA 0.605 4.924 4.320 -0.001 0.000 0.331 163 A C -0.396 177.127 177.584 -0.103 0.000 1.137 163 A CA -0.697 51.252 52.037 -0.147 0.000 0.807 163 A CB 0.938 19.488 19.000 -0.751 0.000 1.250 163 A HN 0.683 nan 8.150 nan 0.000 0.468 164 R N 0.044 120.451 120.500 -0.154 0.000 2.491 164 R HA 0.425 4.764 4.340 -0.001 0.000 0.283 164 R C -1.028 175.288 176.300 0.026 0.000 1.072 164 R CA 0.036 56.105 56.100 -0.053 0.000 1.048 164 R CB 0.684 30.931 30.300 -0.087 0.000 0.983 164 R HN 0.414 nan 8.270 nan 0.000 0.450 165 V N 2.118 122.126 119.914 0.157 0.000 2.487 165 V HA 0.711 4.830 4.120 -0.001 0.000 0.298 165 V C -0.354 175.885 176.094 0.243 0.000 1.028 165 V CA -0.746 61.676 62.300 0.203 0.000 0.860 165 V CB 1.627 33.510 31.823 0.100 0.000 0.991 165 V HN 0.934 nan 8.190 nan 0.000 0.427 166 A N 3.130 126.109 122.820 0.265 0.000 2.515 166 A HA 0.904 5.223 4.320 -0.001 0.000 0.298 166 A C -0.446 177.186 177.584 0.081 0.000 1.059 166 A CA -0.585 51.483 52.037 0.051 0.000 0.698 166 A CB 2.114 20.949 19.000 -0.275 0.000 1.289 166 A HN 0.648 nan 8.150 nan 0.000 0.404 167 T N 1.194 115.769 114.554 0.035 0.000 2.807 167 T HA 0.497 4.846 4.350 -0.001 0.000 0.279 167 T C -1.488 173.257 174.700 0.075 0.000 0.993 167 T CA 0.052 62.194 62.100 0.071 0.000 0.970 167 T CB 0.791 69.657 68.868 -0.003 0.000 0.950 167 T HN 0.484 nan 8.240 nan 0.000 0.441 168 Y N 3.682 123.993 120.300 0.018 0.000 2.464 168 Y HA 0.305 4.854 4.550 -0.001 0.000 0.326 168 Y C 0.284 176.171 175.900 -0.021 0.000 0.969 168 Y CA -0.841 57.239 58.100 -0.034 0.000 1.270 168 Y CB 0.255 38.670 38.460 -0.075 0.000 1.103 168 Y HN 0.697 nan 8.280 nan 0.000 0.491 169 K N 4.648 124.820 120.400 -0.380 0.000 3.689 169 K HA -0.277 4.042 4.320 -0.001 0.000 0.276 169 K C 0.952 177.459 176.600 -0.155 0.000 0.932 169 K CA 0.891 56.994 56.287 -0.307 0.000 0.758 169 K CB -1.769 30.473 32.500 -0.430 0.000 1.500 169 K HN 1.208 nan 8.250 nan 0.000 0.448 170 G N -0.316 108.356 108.800 -0.213 0.000 2.399 170 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.216 170 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.216 170 G C 0.184 174.679 174.900 -0.675 0.000 1.096 170 G CA -0.014 44.770 45.100 -0.526 0.000 0.650 170 G HN 0.247 nan 8.290 nan 0.000 0.512 171 L N 2.076 123.172 121.223 -0.212 0.000 2.410 171 L HA 0.492 4.831 4.340 -0.001 0.000 0.273 171 L C 0.475 177.350 176.870 0.008 0.000 1.144 171 L CA -0.582 54.226 54.840 -0.054 0.000 0.863 171 L CB 1.426 43.585 42.059 0.166 0.000 1.140 171 L HN 0.059 nan 8.230 nan 0.000 0.463 172 V N 4.570 124.417 119.914 -0.112 0.000 2.383 172 V HA 0.353 4.472 4.120 -0.001 0.000 0.275 172 V C -0.129 175.877 176.094 -0.147 0.000 1.036 172 V CA -0.223 62.052 62.300 -0.042 0.000 0.889 172 V CB 0.935 32.730 31.823 -0.046 0.000 0.985 172 V HN 0.368 nan 8.190 nan 0.000 0.459 173 F N 2.434 122.435 119.950 0.084 0.000 2.556 173 F HA 0.866 5.392 4.527 -0.002 0.000 0.327 173 F C 0.377 176.346 175.800 0.280 0.000 1.059 173 F CA -0.510 57.600 58.000 0.184 0.000 0.953 173 F CB 2.102 41.219 39.000 0.195 0.000 1.227 173 F HN 0.563 nan 8.300 nan 0.000 0.478 174 A N 2.108 125.165 122.820 0.395 0.000 2.498 174 A HA 0.744 5.063 4.320 -0.001 0.000 0.298 174 A C -1.630 175.688 177.584 -0.444 0.000 1.075 174 A CA -0.602 51.432 52.037 -0.005 0.000 0.714 174 A CB 1.923 20.784 19.000 -0.232 0.000 1.299 174 A HN 0.651 nan 8.150 nan 0.000 0.407 175 N N 0.288 118.467 118.700 -0.869 0.000 2.371 175 N HA 0.271 5.010 4.740 -0.001 0.000 0.280 175 N C -0.424 174.689 175.510 -0.661 0.000 1.084 175 N CA -0.550 51.891 53.050 -1.016 0.000 0.892 175 N CB 1.193 38.571 38.487 -1.848 0.000 1.653 175 N HN 0.686 nan 8.380 nan 0.000 0.480 176 W N 0.303 121.442 121.300 -0.269 0.000 2.443 176 W HA 0.123 4.782 4.660 -0.001 0.000 0.296 176 W C 0.682 177.125 176.519 -0.128 0.000 1.202 176 W CA -0.103 57.152 57.345 -0.149 0.000 1.312 176 W CB 0.121 29.530 29.460 -0.085 0.000 1.120 176 W HN 0.427 nan 8.180 nan 0.000 0.536 177 D N 0.734 121.195 120.400 0.101 0.000 2.371 177 D HA 0.000 4.639 4.640 -0.001 0.000 0.256 177 D C 1.312 177.605 176.300 -0.012 0.000 1.193 177 D CA 0.117 54.177 54.000 0.100 0.000 0.881 177 D CB 1.762 42.706 40.800 0.239 0.000 1.143 177 D HN 0.018 nan 8.370 nan 0.000 0.473 178 V N 1.917 121.845 119.914 0.024 0.000 2.719 178 V HA -0.130 3.989 4.120 -0.001 0.000 0.252 178 V C 1.723 177.798 176.094 -0.032 0.000 1.065 178 V CA 1.043 63.340 62.300 -0.004 0.000 1.086 178 V CB -0.648 31.188 31.823 0.021 0.000 0.700 178 V HN 0.461 nan 8.190 nan 0.000 0.467 179 Q N 1.019 120.814 119.800 -0.008 0.000 2.432 179 Q HA 0.361 4.701 4.340 -0.001 0.000 0.205 179 Q C 1.301 177.062 176.000 -0.398 0.000 0.945 179 Q CA 0.553 56.333 55.803 -0.039 0.000 0.924 179 Q CB -0.009 28.834 28.738 0.175 0.000 1.016 179 Q HN 0.784 nan 8.270 nan 0.000 0.503 180 A N 2.380 124.836 122.820 -0.606 0.000 2.425 180 A HA 0.260 4.579 4.320 -0.001 0.000 0.242 180 A C -2.211 175.006 177.584 -0.612 0.000 1.077 180 A CA -1.092 50.229 52.037 -1.193 0.000 0.781 180 A CB -0.182 18.435 19.000 -0.637 0.000 1.020 180 A HN -0.025 nan 8.150 nan 0.000 0.494 181 P HA 0.155 nan 4.420 nan 0.000 0.272 181 P C -0.604 176.772 177.300 0.128 0.000 1.223 181 P CA -0.397 62.596 63.100 -0.178 0.000 0.784 181 P CB 0.452 32.045 31.700 -0.178 0.000 0.923 182 D N 1.956 122.387 120.400 0.051 0.000 2.368 182 D HA -0.035 4.604 4.640 -0.001 0.000 0.240 182 D C 1.161 177.313 176.300 -0.246 0.000 1.169 182 D CA -0.438 53.571 54.000 0.016 0.000 0.906 182 D CB 0.728 41.500 40.800 -0.047 0.000 1.187 182 D HN 0.097 nan 8.370 nan 0.000 0.435 183 L N 0.657 121.422 121.223 -0.763 0.000 2.043 183 L HA -0.242 4.098 4.340 -0.001 0.000 0.212 183 L C 2.245 178.826 176.870 -0.482 0.000 1.075 183 L CA 1.841 56.034 54.840 -1.078 0.000 0.752 183 L CB -0.630 40.675 42.059 -1.256 0.000 0.891 183 L HN 0.393 nan 8.230 nan 0.000 0.432 184 E N -0.852 119.168 120.200 -0.299 0.000 2.085 184 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 184 E C 2.020 178.546 176.600 -0.122 0.000 0.994 184 E CA 2.053 58.354 56.400 -0.166 0.000 0.801 184 E CB -0.554 29.093 29.700 -0.088 0.000 0.743 184 E HN 0.590 nan 8.360 nan 0.000 0.453 185 T N 0.481 114.976 114.554 -0.098 0.000 2.857 185 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 185 T C 1.765 176.463 174.700 -0.003 0.000 1.048 185 T CA 0.929 62.986 62.100 -0.072 0.000 1.139 185 T CB -0.498 68.306 68.868 -0.106 0.000 0.874 185 T HN 0.206 nan 8.240 nan 0.000 0.455 186 Y N 2.005 122.267 120.300 -0.064 0.000 2.128 186 Y HA -0.129 4.420 4.550 -0.001 0.000 0.284 186 Y C 1.986 178.040 175.900 0.257 0.000 1.154 186 Y CA 1.247 59.483 58.100 0.227 0.000 1.149 186 Y CB -0.468 38.089 38.460 0.162 0.000 0.976 186 Y HN 0.102 nan 8.280 nan 0.000 0.505 187 L N -0.783 120.452 121.223 0.019 0.000 2.027 187 L HA -0.009 4.330 4.340 -0.001 0.000 0.206 187 L C 2.090 178.893 176.870 -0.112 0.000 1.074 187 L CA 0.912 55.593 54.840 -0.265 0.000 0.745 187 L CB -1.362 40.441 42.059 -0.426 0.000 0.898 187 L HN 0.546 nan 8.230 nan 0.000 0.433 188 G N 1.203 109.985 108.800 -0.029 0.000 2.583 188 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.292 188 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.292 188 G C 0.413 175.355 174.900 0.071 0.000 1.203 188 G CA 0.415 45.548 45.100 0.056 0.000 0.987 188 G HN 0.525 nan 8.290 nan 0.000 0.554 189 D N 1.441 121.950 120.400 0.181 0.000 2.378 189 D HA 0.357 4.996 4.640 -0.001 0.000 0.227 189 D C 1.981 178.433 176.300 0.254 0.000 1.012 189 D CA 1.547 55.684 54.000 0.228 0.000 0.905 189 D CB -0.484 40.515 40.800 0.331 0.000 0.895 189 D HN 1.019 nan 8.370 nan 0.000 0.532 190 A N 0.497 123.459 122.820 0.237 0.000 2.169 190 A HA 0.031 4.350 4.320 -0.001 0.000 0.212 190 A C 2.228 179.830 177.584 0.030 0.000 1.153 190 A CA 0.032 52.175 52.037 0.176 0.000 0.756 190 A CB -0.339 18.772 19.000 0.185 0.000 0.813 190 A HN 0.073 nan 8.150 nan 0.000 0.471 191 R N 0.052 120.512 120.500 -0.067 0.000 2.096 191 R HA -0.135 4.204 4.340 -0.001 0.000 0.240 191 R C -0.815 175.468 176.300 -0.029 0.000 1.139 191 R CA 1.967 57.991 56.100 -0.127 0.000 0.952 191 R CB -1.421 28.807 30.300 -0.121 0.000 0.854 191 R HN 0.369 nan 8.270 nan 0.000 0.436 192 P HA -0.158 nan 4.420 nan 0.000 0.219 192 P C 0.481 177.576 177.300 -0.342 0.000 1.146 192 P CA 1.370 64.318 63.100 -0.254 0.000 0.808 192 P CB -0.035 31.398 31.700 -0.444 0.000 0.779 193 Y N -1.861 118.323 120.300 -0.194 0.000 2.395 193 Y HA 0.049 4.599 4.550 -0.001 0.000 0.293 193 Y C 2.393 178.308 175.900 0.023 0.000 1.123 193 Y CA 0.738 58.730 58.100 -0.179 0.000 1.227 193 Y CB -0.819 37.465 38.460 -0.293 0.000 1.012 193 Y HN -0.123 nan 8.280 nan 0.000 0.552 194 M N -0.506 119.226 119.600 0.221 0.000 2.254 194 M HA -0.152 4.327 4.480 -0.001 0.000 0.265 194 M C 1.003 177.421 176.300 0.197 0.000 1.066 194 M CA 1.238 56.709 55.300 0.284 0.000 1.123 194 M CB -0.103 32.642 32.600 0.241 0.000 1.388 194 M HN 0.096 nan 8.290 nan 0.000 0.425 195 D N 0.221 120.703 120.400 0.137 0.000 2.269 195 D HA -0.077 4.562 4.640 -0.001 0.000 0.208 195 D C 2.057 178.369 176.300 0.021 0.000 0.963 195 D CA 0.970 55.015 54.000 0.074 0.000 0.864 195 D CB -0.220 40.599 40.800 0.032 0.000 0.936 195 D HN 0.160 nan 8.370 nan 0.000 0.505 196 V N 0.816 120.745 119.914 0.024 0.000 2.568 196 V HA -0.223 3.896 4.120 -0.001 0.000 0.253 196 V C 2.192 178.374 176.094 0.146 0.000 1.072 196 V CA 1.417 63.742 62.300 0.041 0.000 1.084 196 V CB -0.353 31.525 31.823 0.092 0.000 0.676 196 V HN 0.257 nan 8.190 nan 0.000 0.469 197 M N -1.421 118.278 119.600 0.165 0.000 2.800 197 M HA 0.165 4.644 4.480 -0.001 0.000 0.257 197 M C 1.813 178.160 176.300 0.078 0.000 1.309 197 M CA 1.161 56.568 55.300 0.177 0.000 1.202 197 M CB 0.355 33.041 32.600 0.143 0.000 1.273 197 M HN 0.207 nan 8.290 nan 0.000 0.528 198 L N -0.538 120.716 121.223 0.050 0.000 2.249 198 L HA 0.064 4.403 4.340 -0.001 0.000 0.207 198 L C 0.462 177.327 176.870 -0.008 0.000 1.090 198 L CA 0.478 55.333 54.840 0.025 0.000 0.802 198 L CB -0.109 41.973 42.059 0.037 0.000 0.947 198 L HN 0.186 nan 8.230 nan 0.000 0.453 199 D N -0.126 120.263 120.400 -0.018 0.000 2.970 199 D HA 0.142 4.782 4.640 -0.001 0.000 0.282 199 D C 1.151 177.415 176.300 -0.059 0.000 1.291 199 D CA 0.062 54.033 54.000 -0.048 0.000 0.967 199 D CB 0.358 41.126 40.800 -0.053 0.000 1.017 199 D HN 0.007 nan 8.370 nan 0.000 0.512 200 R N -0.662 119.803 120.500 -0.058 0.000 2.191 200 R HA 0.165 4.504 4.340 -0.001 0.000 0.196 200 R C 0.627 176.881 176.300 -0.077 0.000 0.991 200 R CA 0.487 56.531 56.100 -0.095 0.000 1.075 200 R CB 0.565 30.802 30.300 -0.105 0.000 1.040 200 R HN 0.269 nan 8.270 nan 0.000 0.526 201 T N -1.914 112.615 114.554 -0.041 0.000 2.930 201 T HA 0.349 4.699 4.350 -0.001 0.000 0.290 201 T C -2.369 172.315 174.700 -0.027 0.000 1.052 201 T CA -1.977 60.106 62.100 -0.028 0.000 1.017 201 T CB 2.268 71.138 68.868 0.002 0.000 1.137 201 T HN -0.256 nan 8.240 nan 0.000 0.511 202 P HA 0.157 nan 4.420 nan 0.000 0.223 202 P C 1.142 178.431 177.300 -0.019 0.000 1.151 202 P CA 0.493 63.579 63.100 -0.024 0.000 0.787 202 P CB -0.122 31.565 31.700 -0.020 0.000 0.788 203 A N -1.060 121.755 122.820 -0.010 0.000 2.238 203 A HA 0.513 4.832 4.320 -0.001 0.000 0.210 203 A C 1.259 178.843 177.584 0.000 0.000 1.179 203 A CA 0.685 52.720 52.037 -0.004 0.000 0.827 203 A CB -0.963 18.040 19.000 0.004 0.000 0.856 203 A HN 0.304 nan 8.150 nan 0.000 0.488 204 G N -0.661 108.138 108.800 -0.002 0.000 2.698 204 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.233 204 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.233 204 G C 0.190 175.104 174.900 0.023 0.000 1.352 204 G CA 0.103 45.207 45.100 0.008 0.000 0.879 204 G HN 1.510 nan 8.290 nan 0.000 0.567 205 T N -2.956 111.629 114.554 0.053 0.000 2.927 205 T HA 0.729 5.079 4.350 -0.001 0.000 0.281 205 T C -0.066 174.586 174.700 -0.080 0.000 0.998 205 T CA 0.013 62.115 62.100 0.003 0.000 1.019 205 T CB 2.024 70.898 68.868 0.011 0.000 1.061 205 T HN 2.116 nan 8.240 nan 0.000 0.518 206 V N 0.564 120.344 119.914 -0.224 0.000 2.709 206 V HA 0.746 4.866 4.120 -0.001 0.000 0.308 206 V C -0.250 175.593 176.094 -0.419 0.000 1.062 206 V CA -0.919 61.176 62.300 -0.342 0.000 0.901 206 V CB 1.453 33.187 31.823 -0.149 0.000 1.003 206 V HN 1.430 nan 8.190 nan 0.000 0.425 207 A N 7.198 129.680 122.820 -0.564 0.000 2.409 207 A HA 0.590 4.909 4.320 -0.001 0.000 0.267 207 A C 0.072 177.566 177.584 -0.149 0.000 1.127 207 A CA -0.260 51.578 52.037 -0.331 0.000 0.795 207 A CB -0.224 18.435 19.000 -0.569 0.000 1.061 207 A HN 0.852 nan 8.150 nan 0.000 0.502 208 I N 2.552 123.106 120.570 -0.027 0.000 2.648 208 I HA 0.119 4.288 4.170 -0.001 0.000 0.284 208 I C 1.525 177.679 176.117 0.062 0.000 1.153 208 I CA 0.177 61.489 61.300 0.021 0.000 1.426 208 I CB 0.395 38.429 38.000 0.057 0.000 1.381 208 I HN 0.767 nan 8.210 nan 0.000 0.571 209 G N 4.061 112.887 108.800 0.044 0.000 2.474 209 G HA2 0.397 4.356 3.960 -0.001 0.000 0.233 209 G HA3 0.397 4.356 3.960 -0.001 0.000 0.233 209 G C 0.316 175.267 174.900 0.085 0.000 1.278 209 G CA 0.386 45.523 45.100 0.061 0.000 0.861 209 G HN 1.220 nan 8.290 nan 0.000 0.567 210 G N -0.033 108.815 108.800 0.080 0.000 2.788 210 G HA2 0.242 4.201 3.960 -0.001 0.000 0.686 210 G HA3 0.242 4.201 3.960 -0.001 0.000 0.686 210 G C -0.574 174.384 174.900 0.097 0.000 1.147 210 G CA 0.026 45.164 45.100 0.064 0.000 0.755 210 G HN 1.364 nan 8.290 nan 0.000 0.634 211 M N 1.848 121.464 119.600 0.027 0.000 2.124 211 M HA 0.488 4.968 4.480 -0.001 0.000 0.280 211 M C 0.027 176.325 176.300 -0.004 0.000 0.954 211 M CA -0.620 54.700 55.300 0.033 0.000 0.958 211 M CB 1.241 33.772 32.600 -0.114 0.000 1.611 211 M HN 0.666 nan 8.290 nan 0.000 0.449 212 Q N 3.692 123.571 119.800 0.133 0.000 2.352 212 Q HA 0.348 4.687 4.340 -0.001 0.000 0.260 212 Q C -1.094 174.998 176.000 0.154 0.000 0.976 212 Q CA 0.353 56.287 55.803 0.219 0.000 0.881 212 Q CB 1.060 30.063 28.738 0.441 0.000 1.235 212 Q HN 0.498 nan 8.270 nan 0.000 0.419 213 K N 2.562 123.061 120.400 0.166 0.000 2.541 213 K HA 0.449 4.768 4.320 -0.001 0.000 0.250 213 K C -1.573 175.237 176.600 0.351 0.000 0.950 213 K CA -0.511 55.787 56.287 0.018 0.000 0.805 213 K CB 1.268 33.551 32.500 -0.361 0.000 1.166 213 K HN 0.598 nan 8.250 nan 0.000 0.430 214 W N 0.254 121.650 121.300 0.160 0.000 3.038 214 W HA 0.719 5.378 4.660 -0.001 0.000 0.347 214 W C -1.613 175.044 176.519 0.231 0.000 1.219 214 W CA -1.143 56.306 57.345 0.173 0.000 1.142 214 W CB 0.528 30.084 29.460 0.160 0.000 1.484 214 W HN 0.056 nan 8.180 nan 0.000 0.586 215 V N 2.881 123.025 119.914 0.384 0.000 2.448 215 V HA 0.457 4.576 4.120 -0.001 0.000 0.295 215 V C -0.227 176.057 176.094 0.317 0.000 1.025 215 V CA -0.913 61.542 62.300 0.258 0.000 0.859 215 V CB 1.082 33.024 31.823 0.197 0.000 0.988 215 V HN 0.504 nan 8.190 nan 0.000 0.431 216 I N 6.718 127.456 120.570 0.279 0.000 2.406 216 I HA 0.401 4.570 4.170 -0.001 0.000 0.290 216 I C -2.337 173.906 176.117 0.210 0.000 0.999 216 I CA -2.096 59.386 61.300 0.305 0.000 1.124 216 I CB 2.713 40.971 38.000 0.429 0.000 1.289 216 I HN 0.412 nan 8.210 nan 0.000 0.441 217 P HA 0.133 nan 4.420 nan 0.000 0.231 217 P C -0.619 176.751 177.300 0.115 0.000 1.811 217 P CA -0.106 63.066 63.100 0.120 0.000 1.051 217 P CB -0.221 31.536 31.700 0.095 0.000 1.951 218 C N 0.397 119.772 119.300 0.124 0.000 3.332 218 C HA 0.545 5.005 4.460 -0.001 0.000 0.329 218 C C -0.318 174.748 174.990 0.127 0.000 1.434 218 C CA -1.109 57.979 59.018 0.117 0.000 1.314 218 C CB 1.351 29.153 27.740 0.103 0.000 1.664 218 C HN 0.329 nan 8.230 nan 0.000 0.457 219 N N 1.140 119.961 118.700 0.202 0.000 2.525 219 N HA 0.135 4.874 4.740 -0.001 0.000 0.271 219 N C 1.106 176.591 175.510 -0.041 0.000 1.194 219 N CA 0.049 53.162 53.050 0.105 0.000 0.964 219 N CB 0.855 39.359 38.487 0.028 0.000 1.126 219 N HN 1.017 nan 8.380 nan 0.000 0.452 220 W N 4.146 125.395 121.300 -0.086 0.000 2.392 220 W HA -0.033 4.626 4.660 -0.001 0.000 0.279 220 W C 0.787 177.096 176.519 -0.350 0.000 1.225 220 W CA 0.275 57.502 57.345 -0.196 0.000 1.233 220 W CB -0.480 28.993 29.460 0.021 0.000 1.122 220 W HN 0.504 nan 8.180 nan 0.000 0.561 221 K N 0.289 120.059 120.400 -1.049 0.000 2.155 221 K HA -0.078 4.241 4.320 -0.001 0.000 0.203 221 K C 1.900 178.090 176.600 -0.682 0.000 1.052 221 K CA 1.477 57.095 56.287 -1.114 0.000 0.948 221 K CB -0.636 31.089 32.500 -1.291 0.000 0.728 221 K HN 0.092 nan 8.250 nan 0.000 0.448 222 F N 1.106 120.737 119.950 -0.532 0.000 2.102 222 F HA -0.216 4.310 4.527 -0.001 0.000 0.298 222 F C 2.587 177.865 175.800 -0.869 0.000 1.105 222 F CA 1.047 58.651 58.000 -0.660 0.000 1.239 222 F CB -0.345 38.106 39.000 -0.915 0.000 0.991 222 F HN 0.036 nan 8.300 nan 0.000 0.474 223 A N 0.029 122.209 122.820 -1.067 0.000 1.897 223 A HA -0.007 4.312 4.320 -0.001 0.000 0.215 223 A C 2.337 179.519 177.584 -0.671 0.000 1.181 223 A CA 1.478 52.718 52.037 -1.328 0.000 0.620 223 A CB -1.204 16.500 19.000 -2.160 0.000 0.821 223 A HN 0.302 nan 8.150 nan 0.000 0.443 224 A N -0.423 122.064 122.820 -0.555 0.000 1.930 224 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 224 A C 2.056 179.651 177.584 0.018 0.000 1.175 224 A CA 1.696 53.691 52.037 -0.071 0.000 0.627 224 A CB -0.477 18.553 19.000 0.051 0.000 0.815 224 A HN 0.638 nan 8.150 nan 0.000 0.443 225 E N -0.550 119.572 120.200 -0.129 0.000 2.106 225 E HA -0.239 4.110 4.350 -0.001 0.000 0.192 225 E C 2.172 178.810 176.600 0.063 0.000 0.984 225 E CA 1.202 57.564 56.400 -0.064 0.000 0.806 225 E CB -0.164 29.496 29.700 -0.066 0.000 0.750 225 E HN 0.764 nan 8.360 nan 0.000 0.458 226 Q N -0.607 119.251 119.800 0.098 0.000 2.079 226 Q HA -0.147 4.192 4.340 -0.001 0.000 0.200 226 Q C 1.715 177.753 176.000 0.062 0.000 0.974 226 Q CA 1.267 57.124 55.803 0.089 0.000 0.840 226 Q CB -0.043 28.805 28.738 0.185 0.000 0.898 226 Q HN 0.278 nan 8.270 nan 0.000 0.430 227 F N -0.932 119.100 119.950 0.137 0.000 2.558 227 F HA -0.094 4.432 4.527 -0.001 0.000 0.298 227 F C 2.318 178.288 175.800 0.282 0.000 1.119 227 F CA 0.329 58.459 58.000 0.216 0.000 1.451 227 F CB -0.299 38.887 39.000 0.309 0.000 1.091 227 F HN 0.281 nan 8.300 nan 0.000 0.563 228 C N -0.894 118.607 119.300 0.335 0.000 2.522 228 C HA 0.003 4.463 4.460 -0.001 0.000 0.280 228 C C 2.749 177.890 174.990 0.251 0.000 1.303 228 C CA 1.462 60.626 59.018 0.244 0.000 1.709 228 C CB -0.979 26.837 27.740 0.125 0.000 2.071 228 C HN 0.496 nan 8.230 nan 0.000 0.492 229 S N -1.808 113.998 115.700 0.177 0.000 2.631 229 S HA 0.132 4.601 4.470 -0.001 0.000 0.246 229 S C 0.071 174.714 174.600 0.071 0.000 1.068 229 S CA 0.131 58.427 58.200 0.160 0.000 0.995 229 S CB -0.501 62.734 63.200 0.058 0.000 0.944 229 S HN 0.531 nan 8.310 nan 0.000 0.529 230 D N 1.784 122.137 120.400 -0.078 0.000 2.416 230 D HA 0.256 4.896 4.640 -0.001 0.000 0.240 230 D C 0.350 176.548 176.300 -0.169 0.000 1.250 230 D CA 0.004 53.991 54.000 -0.022 0.000 0.967 230 D CB 1.048 41.869 40.800 0.035 0.000 1.059 230 D HN 0.338 nan 8.370 nan 0.000 0.512 231 M N 3.960 123.527 119.600 -0.055 0.000 2.492 231 M HA 0.049 4.528 4.480 -0.001 0.000 0.255 231 M C 1.299 177.807 176.300 0.347 0.000 1.139 231 M CA 0.380 55.671 55.300 -0.015 0.000 1.096 231 M CB -0.134 32.331 32.600 -0.224 0.000 1.360 231 M HN 0.441 nan 8.290 nan 0.000 0.480 232 Y N 0.532 121.030 120.300 0.331 0.000 2.151 232 Y HA -0.413 4.136 4.550 -0.001 0.000 0.284 232 Y C 2.645 178.685 175.900 0.233 0.000 1.166 232 Y CA 2.144 60.464 58.100 0.366 0.000 1.163 232 Y CB -0.187 38.418 38.460 0.242 0.000 0.974 232 Y HN 0.546 nan 8.280 nan 0.000 0.511 233 H N -1.185 117.971 119.070 0.143 0.000 2.389 233 H HA -0.053 4.502 4.556 -0.001 0.000 0.299 233 H C 2.038 177.413 175.328 0.078 0.000 1.081 233 H CA 1.319 57.376 56.048 0.016 0.000 1.345 233 H CB -0.828 28.956 29.762 0.037 0.000 1.393 233 H HN 0.382 nan 8.280 nan 0.000 0.520 234 A N 0.961 123.483 122.820 -0.496 0.000 2.016 234 A HA 0.135 4.454 4.320 -0.001 0.000 0.217 234 A C 2.570 180.221 177.584 0.112 0.000 1.162 234 A CA 0.842 52.811 52.037 -0.113 0.000 0.662 234 A CB -0.764 18.193 19.000 -0.072 0.000 0.812 234 A HN 0.589 nan 8.150 nan 0.000 0.450 235 G N -1.180 107.738 108.800 0.197 0.000 3.141 235 G HA2 0.277 4.237 3.960 -0.001 0.000 0.218 235 G HA3 0.277 4.237 3.960 -0.001 0.000 0.218 235 G C 0.995 175.877 174.900 -0.029 0.000 1.170 235 G CA 1.324 46.569 45.100 0.242 0.000 0.769 235 G HN 0.597 nan 8.290 nan 0.000 0.546 236 T N -3.299 111.189 114.554 -0.109 0.000 3.426 236 T HA 0.133 4.482 4.350 -0.001 0.000 0.195 236 T C 2.024 176.636 174.700 -0.146 0.000 0.963 236 T CA 1.444 63.426 62.100 -0.196 0.000 1.154 236 T CB 0.301 68.942 68.868 -0.379 0.000 1.377 236 T HN 0.089 nan 8.240 nan 0.000 0.342 237 T N -1.064 113.393 114.554 -0.162 0.000 3.075 237 T HA 0.171 4.520 4.350 -0.001 0.000 0.251 237 T C 2.055 176.648 174.700 -0.179 0.000 0.979 237 T CA 0.880 62.891 62.100 -0.149 0.000 1.033 237 T CB -0.806 67.975 68.868 -0.146 0.000 1.104 237 T HN 0.327 nan 8.240 nan 0.000 0.473 238 T N 1.862 116.284 114.554 -0.220 0.000 2.653 238 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 238 T C 1.003 175.389 174.700 -0.523 0.000 1.035 238 T CA 1.591 63.464 62.100 -0.378 0.000 1.154 238 T CB -0.434 68.188 68.868 -0.410 0.000 0.862 238 T HN 0.525 nan 8.240 nan 0.000 0.441 239 H N 0.149 119.112 119.070 -0.178 0.000 2.472 239 H HA 0.389 4.944 4.556 -0.001 0.000 0.287 239 H C 1.416 176.556 175.328 -0.314 0.000 1.112 239 H CA -0.235 55.615 56.048 -0.331 0.000 1.021 239 H CB -0.142 29.408 29.762 -0.353 0.000 1.635 239 H HN 0.282 nan 8.280 nan 0.000 0.559 240 L N 0.543 121.677 121.223 -0.149 0.000 2.141 240 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 240 L C 2.378 179.160 176.870 -0.148 0.000 1.094 240 L CA 1.534 56.300 54.840 -0.123 0.000 0.763 240 L CB -0.101 41.895 42.059 -0.105 0.000 0.908 240 L HN 0.261 nan 8.230 nan 0.000 0.437 241 S N -1.047 114.545 115.700 -0.181 0.000 2.470 241 S HA 0.002 4.471 4.470 -0.001 0.000 0.225 241 S C 1.975 176.432 174.600 -0.239 0.000 1.006 241 S CA 0.490 58.585 58.200 -0.174 0.000 0.934 241 S CB -0.349 62.759 63.200 -0.153 0.000 0.778 241 S HN 0.383 nan 8.310 nan 0.000 0.517 242 G N 2.137 110.689 108.800 -0.412 0.000 2.394 242 G HA2 0.047 4.007 3.960 -0.001 0.000 0.215 242 G HA3 0.047 4.007 3.960 -0.001 0.000 0.215 242 G C 1.351 175.953 174.900 -0.497 0.000 1.165 242 G CA 0.654 45.313 45.100 -0.735 0.000 0.784 242 G HN 0.524 nan 8.290 nan 0.000 0.535 243 I N 0.221 120.581 120.570 -0.351 0.000 2.226 243 I HA -0.132 4.037 4.170 -0.001 0.000 0.245 243 I C 2.559 178.650 176.117 -0.042 0.000 1.100 243 I CA 0.578 61.844 61.300 -0.056 0.000 1.374 243 I CB -0.184 37.812 38.000 -0.007 0.000 1.057 243 I HN 0.158 nan 8.210 nan 0.000 0.413 244 L N 1.242 122.416 121.223 -0.082 0.000 2.079 244 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 244 L C 2.408 179.249 176.870 -0.047 0.000 1.081 244 L CA 2.115 56.919 54.840 -0.059 0.000 0.752 244 L CB -0.628 41.387 42.059 -0.073 0.000 0.896 244 L HN 0.204 nan 8.230 nan 0.000 0.433 245 A N -1.295 121.488 122.820 -0.062 0.000 2.168 245 A HA 0.144 4.463 4.320 -0.001 0.000 0.215 245 A C 2.132 179.713 177.584 -0.004 0.000 1.152 245 A CA 1.079 53.092 52.037 -0.041 0.000 0.716 245 A CB -0.958 18.007 19.000 -0.059 0.000 0.794 245 A HN 0.542 nan 8.150 nan 0.000 0.465 246 G N 0.120 108.930 108.800 0.016 0.000 2.651 246 G HA2 0.294 4.253 3.960 -0.001 0.000 0.207 246 G HA3 0.294 4.253 3.960 -0.001 0.000 0.207 246 G C 0.765 175.680 174.900 0.024 0.000 1.131 246 G CA 0.348 45.471 45.100 0.039 0.000 0.816 246 G HN 0.637 nan 8.290 nan 0.000 0.534 247 I N 0.467 121.046 120.570 0.015 0.000 2.754 247 I HA 0.355 4.524 4.170 -0.001 0.000 0.285 247 I C -2.387 173.733 176.117 0.005 0.000 1.166 247 I CA -1.847 59.458 61.300 0.009 0.000 1.417 247 I CB 0.213 38.215 38.000 0.005 0.000 1.382 247 I HN -0.170 nan 8.210 nan 0.000 0.588 248 P HA 0.049 nan 4.420 nan 0.000 0.264 248 P C -2.049 175.251 177.300 -0.000 0.000 1.179 248 P CA -0.661 62.442 63.100 0.005 0.000 0.763 248 P CB -0.119 31.585 31.700 0.006 0.000 0.806 249 P HA -0.228 nan 4.420 nan 0.000 0.217 249 P C 1.299 178.595 177.300 -0.007 0.000 1.148 249 P CA 1.438 64.534 63.100 -0.006 0.000 0.834 249 P CB -0.189 31.508 31.700 -0.006 0.000 0.783 250 E N -1.038 119.160 120.200 -0.004 0.000 2.274 250 E HA -0.098 4.251 4.350 -0.001 0.000 0.194 250 E C 0.913 177.509 176.600 -0.005 0.000 0.996 250 E CA 0.514 56.911 56.400 -0.004 0.000 0.840 250 E CB -0.556 29.143 29.700 -0.002 0.000 0.772 250 E HN 0.286 nan 8.360 nan 0.000 0.491 251 M N 1.784 121.381 119.600 -0.005 0.000 2.233 251 M HA 0.164 4.644 4.480 -0.001 0.000 0.355 251 M C -0.729 175.566 176.300 -0.010 0.000 1.191 251 M CA -0.354 54.943 55.300 -0.005 0.000 1.101 251 M CB 1.190 33.789 32.600 -0.002 0.000 1.592 251 M HN -0.164 nan 8.290 nan 0.000 0.461 252 D N 2.709 123.102 120.400 -0.011 0.000 2.494 252 D HA 0.297 4.936 4.640 -0.001 0.000 0.259 252 D C 0.817 177.107 176.300 -0.016 0.000 1.109 252 D CA -0.398 53.593 54.000 -0.016 0.000 1.040 252 D CB 1.546 42.336 40.800 -0.016 0.000 1.175 252 D HN 0.640 nan 8.370 nan 0.000 0.584 253 L N 0.541 121.751 121.223 -0.022 0.000 2.362 253 L HA -0.126 4.213 4.340 -0.001 0.000 0.219 253 L C 2.181 179.040 176.870 -0.019 0.000 1.134 253 L CA 0.637 55.463 54.840 -0.023 0.000 0.807 253 L CB -0.277 41.762 42.059 -0.033 0.000 0.927 253 L HN 0.300 nan 8.230 nan 0.000 0.447 254 S N -0.356 115.334 115.700 -0.017 0.000 2.474 254 S HA -0.156 4.313 4.470 -0.001 0.000 0.235 254 S C 1.525 176.119 174.600 -0.010 0.000 0.997 254 S CA 0.570 58.761 58.200 -0.014 0.000 0.949 254 S CB -0.098 63.094 63.200 -0.013 0.000 0.766 254 S HN 0.634 nan 8.310 nan 0.000 0.517 255 Q N 0.531 120.326 119.800 -0.008 0.000 2.135 255 Q HA 0.527 4.867 4.340 -0.001 0.000 0.222 255 Q C 0.023 176.021 176.000 -0.003 0.000 0.808 255 Q CA -0.066 55.734 55.803 -0.004 0.000 1.049 255 Q CB 0.145 28.881 28.738 -0.002 0.000 1.168 255 Q HN 0.436 nan 8.270 nan 0.000 0.483 256 A N 1.569 124.385 122.820 -0.006 0.000 2.366 256 A HA 0.358 4.677 4.320 -0.001 0.000 0.272 256 A C -0.359 177.222 177.584 -0.005 0.000 1.135 256 A CA -0.247 51.788 52.037 -0.004 0.000 0.804 256 A CB 0.607 19.603 19.000 -0.007 0.000 1.064 256 A HN 0.269 nan 8.150 nan 0.000 0.499 257 Q N 2.572 122.370 119.800 -0.003 0.000 2.322 257 Q HA 0.392 4.731 4.340 -0.001 0.000 0.256 257 Q C -0.684 175.305 176.000 -0.018 0.000 0.960 257 Q CA -0.214 55.585 55.803 -0.008 0.000 0.934 257 Q CB 0.472 29.206 28.738 -0.006 0.000 1.200 257 Q HN 0.604 nan 8.270 nan 0.000 0.435 258 I N 7.335 127.897 120.570 -0.014 0.000 2.452 258 I HA 0.202 4.371 4.170 -0.001 0.000 0.287 258 I C -1.916 174.175 176.117 -0.044 0.000 1.079 258 I CA -1.994 59.296 61.300 -0.016 0.000 1.387 258 I CB 0.517 38.519 38.000 0.003 0.000 1.404 258 I HN 0.598 nan 8.210 nan 0.000 0.522 259 P HA 0.148 nan 4.420 nan 0.000 0.268 259 P C 0.577 177.846 177.300 -0.050 0.000 1.205 259 P CA 0.064 62.962 63.100 -0.338 0.000 0.771 259 P CB 0.651 31.640 31.700 -1.185 0.000 0.858 260 T N -1.574 113.027 114.554 0.079 0.000 3.057 260 T HA 0.197 4.546 4.350 -0.001 0.000 0.254 260 T C 0.398 175.307 174.700 0.348 0.000 0.965 260 T CA -0.164 62.144 62.100 0.345 0.000 0.978 260 T CB -0.171 68.863 68.868 0.276 0.000 1.169 260 T HN 0.065 nan 8.240 nan 0.000 0.489 261 K N 1.805 122.339 120.400 0.222 0.000 2.382 261 K HA 0.619 4.938 4.320 -0.001 0.000 0.275 261 K C 0.514 177.228 176.600 0.190 0.000 1.009 261 K CA 0.896 57.323 56.287 0.233 0.000 0.970 261 K CB 0.642 33.256 32.500 0.190 0.000 0.934 261 K HN 0.671 nan 8.250 nan 0.000 0.479 262 G N 1.216 110.065 108.800 0.081 0.000 2.337 262 G HA2 0.116 4.076 3.960 -0.001 0.000 0.298 262 G HA3 0.116 4.076 3.960 -0.001 0.000 0.298 262 G C -1.691 172.931 174.900 -0.462 0.000 1.335 262 G CA -0.910 44.069 45.100 -0.201 0.000 0.875 262 G HN 0.484 nan 8.290 nan 0.000 0.579 263 N N -0.596 117.474 118.700 -1.051 0.000 2.571 263 N HA 0.623 5.362 4.740 -0.001 0.000 0.273 263 N C -1.217 173.329 175.510 -1.607 0.000 1.340 263 N CA -0.585 51.763 53.050 -1.171 0.000 0.789 263 N CB 2.474 40.333 38.487 -1.047 0.000 1.514 263 N HN 0.718 nan 8.380 nan 0.000 0.499 264 Q N 0.723 119.910 119.800 -1.022 0.000 2.305 264 Q HA 0.432 4.771 4.340 -0.001 0.000 0.271 264 Q C -1.870 173.954 176.000 -0.295 0.000 1.046 264 Q CA -0.620 54.762 55.803 -0.702 0.000 0.798 264 Q CB 1.862 30.362 28.738 -0.398 0.000 1.286 264 Q HN 0.527 nan 8.270 nan 0.000 0.435 265 F N 3.505 123.302 119.950 -0.256 0.000 2.436 265 F HA 0.565 5.091 4.527 -0.001 0.000 0.340 265 F C -1.055 174.664 175.800 -0.136 0.000 1.113 265 F CA -0.694 57.223 58.000 -0.139 0.000 1.022 265 F CB 1.178 39.961 39.000 -0.362 0.000 1.128 265 F HN 0.516 nan 8.300 nan 0.000 0.466 266 R N 5.230 125.173 120.500 -0.928 0.000 2.387 266 R HA 0.745 5.084 4.340 -0.001 0.000 0.314 266 R C -0.912 174.582 176.300 -1.343 0.000 0.958 266 R CA -0.778 54.788 56.100 -0.890 0.000 0.846 266 R CB 1.304 31.354 30.300 -0.417 0.000 1.147 266 R HN 0.892 nan 8.270 nan 0.000 0.447 267 A N 3.182 125.404 122.820 -0.997 0.000 2.462 267 A HA 0.316 4.635 4.320 -0.001 0.000 0.243 267 A C 1.218 178.700 177.584 -0.169 0.000 1.076 267 A CA 0.474 52.267 52.037 -0.407 0.000 0.773 267 A CB 0.566 19.596 19.000 0.051 0.000 1.010 267 A HN 1.020 nan 8.150 nan 0.000 0.493 268 A N 1.531 124.381 122.820 0.050 0.000 1.978 268 A HA 0.086 4.405 4.320 -0.001 0.000 0.220 268 A C 0.559 178.245 177.584 0.171 0.000 1.170 268 A CA 1.641 53.739 52.037 0.102 0.000 0.636 268 A CB -0.247 18.851 19.000 0.163 0.000 0.810 268 A HN 1.303 nan 8.150 nan 0.000 0.448 269 W N -3.325 117.943 121.300 -0.052 0.000 3.372 269 W HA 0.444 5.103 4.660 -0.001 0.000 0.315 269 W C 0.406 176.743 176.519 -0.304 0.000 1.223 269 W CA 0.135 57.408 57.345 -0.119 0.000 1.202 269 W CB 0.869 30.308 29.460 -0.035 0.000 1.367 269 W HN 0.752 nan 8.180 nan 0.000 0.531 270 G N 1.754 109.504 108.800 -1.749 0.000 2.255 270 G HA2 0.204 4.164 3.960 -0.001 0.000 0.196 270 G HA3 0.204 4.164 3.960 -0.001 0.000 0.196 270 G C 1.009 174.495 174.900 -2.358 0.000 0.998 270 G CA 0.581 44.111 45.100 -2.616 0.000 0.656 270 G HN 2.220 nan 8.290 nan 0.000 0.490 271 G N -0.202 107.743 108.800 -1.424 0.000 2.162 271 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.260 271 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.260 271 G C 0.284 174.857 174.900 -0.544 0.000 0.976 271 G CA 0.889 45.456 45.100 -0.889 0.000 0.655 271 G HN 1.388 nan 8.290 nan 0.000 0.533 272 H N 0.460 119.380 119.070 -0.250 0.000 2.615 272 H HA 0.575 5.131 4.556 -0.001 0.000 0.363 272 H C 0.781 176.057 175.328 -0.087 0.000 1.148 272 H CA 0.657 56.669 56.048 -0.060 0.000 1.401 272 H CB 1.392 31.165 29.762 0.018 0.000 1.461 272 H HN 0.716 nan 8.280 nan 0.000 0.588 273 G N -0.498 108.375 108.800 0.121 0.000 2.677 273 G HA2 0.425 4.384 3.960 -0.001 0.000 0.291 273 G HA3 0.425 4.384 3.960 -0.001 0.000 0.291 273 G C -1.288 173.673 174.900 0.102 0.000 1.435 273 G CA -0.470 44.657 45.100 0.045 0.000 0.826 273 G HN 0.611 nan 8.290 nan 0.000 0.491 274 S N -1.751 113.994 115.700 0.075 0.000 2.579 274 S HA 0.887 5.357 4.470 -0.001 0.000 0.272 274 S C -0.395 174.092 174.600 -0.188 0.000 1.141 274 S CA 0.093 58.269 58.200 -0.040 0.000 0.843 274 S CB 1.843 65.008 63.200 -0.058 0.000 1.122 274 S HN 1.835 nan 8.310 nan 0.000 0.468 275 G N 1.459 109.879 108.800 -0.633 0.000 2.719 275 G HA2 0.711 4.670 3.960 -0.001 0.000 0.298 275 G HA3 0.711 4.670 3.960 -0.001 0.000 0.298 275 G C -1.825 172.761 174.900 -0.525 0.000 1.411 275 G CA -0.614 43.995 45.100 -0.818 0.000 0.991 275 G HN 0.915 nan 8.290 nan 0.000 0.509 276 W N 0.622 121.590 121.300 -0.553 0.000 3.213 276 W HA 0.695 5.354 4.660 -0.001 0.000 0.318 276 W C -1.904 174.396 176.519 -0.365 0.000 1.248 276 W CA -2.012 55.073 57.345 -0.434 0.000 1.187 276 W CB 0.954 30.238 29.460 -0.293 0.000 1.403 276 W HN 0.525 nan 8.180 nan 0.000 0.556 277 Y N 1.903 122.225 120.300 0.035 0.000 2.316 277 Y HA 0.498 5.047 4.550 -0.001 0.000 0.331 277 Y C 0.332 176.328 175.900 0.161 0.000 1.083 277 Y CA -1.172 56.934 58.100 0.009 0.000 1.206 277 Y CB 1.503 39.983 38.460 0.033 0.000 1.195 277 Y HN 0.179 nan 8.280 nan 0.000 0.497 278 V N 3.778 123.891 119.914 0.331 0.000 2.398 278 V HA 0.110 4.229 4.120 -0.001 0.000 0.286 278 V C -0.353 175.898 176.094 0.262 0.000 1.026 278 V CA -1.008 61.502 62.300 0.350 0.000 0.868 278 V CB 1.249 33.306 31.823 0.390 0.000 0.982 278 V HN 0.886 nan 8.190 nan 0.000 0.443 279 D N 3.482 124.028 120.400 0.243 0.000 2.705 279 D HA -0.168 4.471 4.640 -0.001 0.000 0.240 279 D C 0.197 176.578 176.300 0.136 0.000 1.137 279 D CA 0.925 55.031 54.000 0.176 0.000 0.677 279 D CB -0.336 40.558 40.800 0.157 0.000 1.049 279 D HN 0.844 nan 8.370 nan 0.000 0.427 280 E N -0.141 120.143 120.200 0.141 0.000 3.666 280 E HA 0.193 4.542 4.350 -0.001 0.000 0.230 280 E C -1.771 174.884 176.600 0.092 0.000 1.235 280 E CA -1.106 55.344 56.400 0.083 0.000 1.096 280 E CB 0.886 30.600 29.700 0.022 0.000 1.287 280 E HN -0.002 nan 8.360 nan 0.000 0.406 281 P HA -0.018 nan 4.420 nan 0.000 0.230 281 P C 1.228 178.570 177.300 0.070 0.000 1.158 281 P CA 0.601 63.758 63.100 0.095 0.000 0.769 281 P CB 0.472 32.229 31.700 0.095 0.000 0.807 282 G N 1.407 110.238 108.800 0.051 0.000 2.402 282 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 282 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 282 G C 1.749 176.675 174.900 0.043 0.000 1.162 282 G CA 1.233 46.355 45.100 0.037 0.000 0.777 282 G HN 0.434 nan 8.290 nan 0.000 0.539 283 S N 0.222 115.950 115.700 0.047 0.000 2.447 283 S HA 0.026 4.495 4.470 -0.001 0.000 0.233 283 S C 2.167 176.849 174.600 0.137 0.000 1.006 283 S CA 1.061 59.310 58.200 0.083 0.000 0.957 283 S CB -0.150 63.086 63.200 0.060 0.000 0.773 283 S HN 0.189 nan 8.310 nan 0.000 0.507 284 L N 0.917 122.215 121.223 0.125 0.000 2.131 284 L HA 0.292 4.631 4.340 -0.001 0.000 0.206 284 L C 2.117 179.013 176.870 0.043 0.000 1.087 284 L CA 1.103 56.021 54.840 0.129 0.000 0.767 284 L CB -0.774 41.333 42.059 0.080 0.000 0.917 284 L HN 0.371 nan 8.230 nan 0.000 0.441 285 L N 0.110 121.349 121.223 0.028 0.000 2.083 285 L HA -0.077 4.262 4.340 -0.001 0.000 0.209 285 L C 2.399 179.250 176.870 -0.032 0.000 1.083 285 L CA 2.113 56.947 54.840 -0.010 0.000 0.752 285 L CB -1.019 41.048 42.059 0.012 0.000 0.899 285 L HN 0.248 nan 8.230 nan 0.000 0.433 286 A N -1.544 121.278 122.820 0.003 0.000 2.014 286 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 286 A C 2.091 179.668 177.584 -0.011 0.000 1.163 286 A CA 1.684 53.730 52.037 0.014 0.000 0.652 286 A CB -0.618 18.415 19.000 0.055 0.000 0.808 286 A HN 0.335 nan 8.150 nan 0.000 0.449 287 V N -1.369 118.501 119.914 -0.073 0.000 2.581 287 V HA 0.001 4.120 4.120 -0.001 0.000 0.240 287 V C 2.159 178.046 176.094 -0.344 0.000 1.054 287 V CA 1.261 63.416 62.300 -0.242 0.000 1.076 287 V CB -0.293 31.246 31.823 -0.473 0.000 0.748 287 V HN 0.430 nan 8.190 nan 0.000 0.474 288 M N -0.436 118.960 119.600 -0.340 0.000 2.414 288 M HA 0.393 4.872 4.480 -0.001 0.000 0.251 288 M C 1.012 176.802 176.300 -0.851 0.000 1.116 288 M CA 0.901 55.873 55.300 -0.546 0.000 1.056 288 M CB -0.030 32.423 32.600 -0.246 0.000 1.388 288 M HN 0.515 nan 8.290 nan 0.000 0.487 289 G N 1.659 110.153 108.800 -0.509 0.000 2.756 289 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.678 289 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.678 289 G C -2.286 172.525 174.900 -0.148 0.000 1.349 289 G CA -0.478 44.435 45.100 -0.312 0.000 0.847 289 G HN 0.105 nan 8.290 nan 0.000 0.548 290 P HA -0.022 nan 4.420 nan 0.000 0.221 290 P C 1.449 178.753 177.300 0.007 0.000 1.150 290 P CA 1.421 64.514 63.100 -0.010 0.000 0.800 290 P CB 0.088 31.793 31.700 0.009 0.000 0.787 291 K N -0.358 120.038 120.400 -0.007 0.000 2.116 291 K HA 0.009 4.328 4.320 -0.001 0.000 0.203 291 K C 2.060 178.678 176.600 0.030 0.000 1.052 291 K CA 0.856 57.153 56.287 0.018 0.000 0.952 291 K CB -0.352 32.153 32.500 0.008 0.000 0.729 291 K HN -0.013 nan 8.250 nan 0.000 0.446 292 V N 1.135 121.015 119.914 -0.057 0.000 2.488 292 V HA -0.172 3.947 4.120 -0.001 0.000 0.246 292 V C 2.015 178.185 176.094 0.126 0.000 1.046 292 V CA 1.813 64.076 62.300 -0.062 0.000 1.053 292 V CB -0.427 31.168 31.823 -0.381 0.000 0.679 292 V HN 0.346 nan 8.190 nan 0.000 0.458 293 T N -0.691 113.902 114.554 0.065 0.000 2.746 293 T HA -0.226 4.124 4.350 -0.001 0.000 0.267 293 T C 1.970 176.775 174.700 0.174 0.000 1.039 293 T CA 1.265 63.436 62.100 0.120 0.000 1.142 293 T CB -0.229 68.675 68.868 0.061 0.000 0.866 293 T HN 0.364 nan 8.240 nan 0.000 0.444 294 Q N -0.163 119.726 119.800 0.147 0.000 2.079 294 Q HA -0.072 4.267 4.340 -0.001 0.000 0.200 294 Q C 2.076 178.192 176.000 0.193 0.000 0.974 294 Q CA 1.306 57.196 55.803 0.145 0.000 0.840 294 Q CB -0.407 28.399 28.738 0.114 0.000 0.898 294 Q HN 0.685 nan 8.270 nan 0.000 0.430 295 Y N -0.350 120.022 120.300 0.120 0.000 2.200 295 Y HA -0.227 4.322 4.550 -0.001 0.000 0.290 295 Y C 2.033 178.047 175.900 0.190 0.000 1.137 295 Y CA 1.505 59.691 58.100 0.143 0.000 1.163 295 Y CB -0.309 38.250 38.460 0.165 0.000 0.988 295 Y HN 0.234 nan 8.280 nan 0.000 0.518 296 W N 0.883 122.247 121.300 0.106 0.000 2.476 296 W HA -0.115 4.545 4.660 -0.001 0.000 0.281 296 W C 1.732 178.240 176.519 -0.017 0.000 1.230 296 W CA 2.326 59.693 57.345 0.036 0.000 1.287 296 W CB -0.208 29.342 29.460 0.149 0.000 1.108 296 W HN 0.326 nan 8.180 nan 0.000 0.567 297 T N -3.251 111.419 114.554 0.193 0.000 3.000 297 T HA 0.121 4.470 4.350 -0.001 0.000 0.248 297 T C 0.578 175.289 174.700 0.019 0.000 1.034 297 T CA 0.204 62.373 62.100 0.115 0.000 1.060 297 T CB 0.739 69.714 68.868 0.178 0.000 0.983 297 T HN -0.152 nan 8.240 nan 0.000 0.482 298 E N 0.168 120.375 120.200 0.011 0.000 2.392 298 E HA 0.545 4.894 4.350 -0.001 0.000 0.269 298 E C -0.006 176.572 176.600 -0.036 0.000 0.924 298 E CA 0.100 56.496 56.400 -0.006 0.000 0.784 298 E CB 2.134 31.852 29.700 0.029 0.000 1.292 298 E HN 0.575 nan 8.360 nan 0.000 0.447 299 G N 2.002 110.783 108.800 -0.033 0.000 2.757 299 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.638 299 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.638 299 G C -1.958 172.899 174.900 -0.072 0.000 1.344 299 G CA -0.219 44.860 45.100 -0.035 0.000 0.855 299 G HN 0.414 nan 8.290 nan 0.000 0.537 300 P HA -0.066 nan 4.420 nan 0.000 0.217 300 P C 2.023 179.256 177.300 -0.111 0.000 1.150 300 P CA 2.828 65.888 63.100 -0.066 0.000 0.832 300 P CB -0.196 31.485 31.700 -0.032 0.000 0.787 301 A N 0.476 123.205 122.820 -0.151 0.000 1.930 301 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 301 A C 2.483 179.861 177.584 -0.343 0.000 1.175 301 A CA 2.002 53.893 52.037 -0.244 0.000 0.627 301 A CB -1.449 17.341 19.000 -0.350 0.000 0.815 301 A HN 0.234 nan 8.150 nan 0.000 0.443 302 A N -0.332 122.270 122.820 -0.363 0.000 1.929 302 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 302 A C 1.906 179.333 177.584 -0.262 0.000 1.176 302 A CA 1.468 53.288 52.037 -0.362 0.000 0.628 302 A CB -0.400 18.425 19.000 -0.292 0.000 0.816 302 A HN 0.617 nan 8.150 nan 0.000 0.444 303 E N -0.777 119.311 120.200 -0.187 0.000 2.106 303 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 303 E C 1.893 178.406 176.600 -0.146 0.000 0.984 303 E CA 1.033 57.347 56.400 -0.144 0.000 0.806 303 E CB -0.186 29.452 29.700 -0.103 0.000 0.750 303 E HN 0.496 nan 8.360 nan 0.000 0.458 304 L N 0.782 121.917 121.223 -0.146 0.000 2.093 304 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 304 L C 2.145 178.923 176.870 -0.153 0.000 1.085 304 L CA 1.720 56.483 54.840 -0.129 0.000 0.755 304 L CB -0.336 41.659 42.059 -0.107 0.000 0.904 304 L HN 0.015 nan 8.230 nan 0.000 0.435 305 A N -1.270 121.427 122.820 -0.205 0.000 1.968 305 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 305 A C 2.294 179.743 177.584 -0.226 0.000 1.169 305 A CA 1.506 53.402 52.037 -0.234 0.000 0.638 305 A CB -0.523 18.269 19.000 -0.346 0.000 0.812 305 A HN 0.572 nan 8.150 nan 0.000 0.446 306 E N -0.187 119.882 120.200 -0.219 0.000 2.216 306 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 306 E C 2.145 178.632 176.600 -0.188 0.000 0.988 306 E CA 1.098 57.380 56.400 -0.197 0.000 0.834 306 E CB -0.028 29.568 29.700 -0.174 0.000 0.772 306 E HN 0.921 nan 8.360 nan 0.000 0.479 307 Q N -0.557 119.136 119.800 -0.178 0.000 2.302 307 Q HA 0.022 4.361 4.340 -0.001 0.000 0.202 307 Q C 1.967 177.824 176.000 -0.239 0.000 0.936 307 Q CA 0.258 55.943 55.803 -0.196 0.000 0.886 307 Q CB -0.036 28.614 28.738 -0.148 0.000 0.986 307 Q HN 0.010 nan 8.270 nan 0.000 0.487 308 R N 0.300 120.702 120.500 -0.164 0.000 2.148 308 R HA 0.063 4.403 4.340 -0.001 0.000 0.227 308 R C 1.562 177.821 176.300 -0.069 0.000 1.103 308 R CA 0.950 56.999 56.100 -0.084 0.000 0.983 308 R CB 0.025 30.290 30.300 -0.058 0.000 0.874 308 R HN 0.254 nan 8.270 nan 0.000 0.451 309 L N -0.642 120.495 121.223 -0.144 0.000 2.607 309 L HA 0.164 4.503 4.340 -0.001 0.000 0.228 309 L C 1.978 178.727 176.870 -0.202 0.000 1.123 309 L CA -0.113 54.656 54.840 -0.118 0.000 0.890 309 L CB 0.451 42.426 42.059 -0.142 0.000 1.103 309 L HN 0.222 nan 8.230 nan 0.000 0.468 310 G N -0.640 107.950 108.800 -0.350 0.000 2.499 310 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.221 310 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.221 310 G C 1.092 175.803 174.900 -0.316 0.000 1.109 310 G CA 0.913 45.805 45.100 -0.347 0.000 0.749 310 G HN 0.518 nan 8.290 nan 0.000 0.568 311 H N 0.124 119.144 119.070 -0.084 0.000 2.456 311 H HA -0.010 4.545 4.556 -0.001 0.000 0.296 311 H C 2.828 178.108 175.328 -0.080 0.000 1.079 311 H CA 1.587 57.592 56.048 -0.072 0.000 1.322 311 H CB -0.132 29.591 29.762 -0.065 0.000 1.388 311 H HN 0.495 nan 8.280 nan 0.000 0.538 312 T N -3.580 110.966 114.554 -0.013 0.000 2.978 312 T HA 0.166 4.515 4.350 -0.001 0.000 0.262 312 T C 1.933 176.572 174.700 -0.102 0.000 1.063 312 T CA 0.551 62.606 62.100 -0.074 0.000 1.140 312 T CB -0.137 68.642 68.868 -0.149 0.000 0.886 312 T HN 0.563 nan 8.240 nan 0.000 0.470 313 G N 1.509 110.234 108.800 -0.126 0.000 2.132 313 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.228 313 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.228 313 G C -0.115 174.670 174.900 -0.192 0.000 1.000 313 G CA 0.050 45.068 45.100 -0.137 0.000 0.693 313 G HN 0.576 nan 8.290 nan 0.000 0.515 314 M N 0.621 120.098 119.600 -0.205 0.000 2.300 314 M HA 0.384 4.863 4.480 -0.001 0.000 0.348 314 M C -2.329 173.870 176.300 -0.168 0.000 1.151 314 M CA -1.941 53.217 55.300 -0.236 0.000 1.046 314 M CB 1.633 34.129 32.600 -0.174 0.000 1.647 314 M HN -0.098 nan 8.290 nan 0.000 0.451 315 P HA 0.060 nan 4.420 nan 0.000 0.256 315 P C 0.928 178.238 177.300 0.017 0.000 1.689 315 P CA -0.293 62.775 63.100 -0.053 0.000 1.124 315 P CB -0.275 31.416 31.700 -0.015 0.000 1.766 316 V N 1.595 121.475 119.914 -0.058 0.000 2.594 316 V HA -0.206 3.913 4.120 -0.001 0.000 0.253 316 V C 1.801 177.884 176.094 -0.018 0.000 1.069 316 V CA 1.213 63.476 62.300 -0.063 0.000 1.082 316 V CB -1.082 30.613 31.823 -0.213 0.000 0.680 316 V HN 0.242 nan 8.190 nan 0.000 0.469 317 R N 0.134 120.604 120.500 -0.049 0.000 2.236 317 R HA 0.150 4.489 4.340 -0.001 0.000 0.208 317 R C 2.335 178.743 176.300 0.181 0.000 1.036 317 R CA 0.912 57.015 56.100 0.005 0.000 1.001 317 R CB -0.162 30.108 30.300 -0.050 0.000 0.896 317 R HN 0.504 nan 8.270 nan 0.000 0.464 318 R N 0.409 121.020 120.500 0.184 0.000 2.265 318 R HA 0.172 4.511 4.340 -0.001 0.000 0.194 318 R C 0.590 177.072 176.300 0.302 0.000 0.931 318 R CA 0.120 56.355 56.100 0.225 0.000 1.032 318 R CB 0.333 30.750 30.300 0.196 0.000 0.980 318 R HN 0.141 nan 8.270 nan 0.000 0.497 319 M N 1.034 120.833 119.600 0.331 0.000 2.113 319 M HA 0.445 4.924 4.480 -0.001 0.000 0.352 319 M C -0.374 176.113 176.300 0.313 0.000 1.170 319 M CA -0.693 54.812 55.300 0.341 0.000 1.053 319 M CB 1.414 34.123 32.600 0.183 0.000 1.601 319 M HN -0.231 nan 8.290 nan 0.000 0.459 320 V N 0.130 120.184 119.914 0.232 0.000 3.141 320 V HA 0.941 5.060 4.120 -0.001 0.000 0.312 320 V C 0.566 176.656 176.094 -0.007 0.000 1.157 320 V CA -0.175 62.151 62.300 0.043 0.000 1.041 320 V CB 1.052 32.925 31.823 0.084 0.000 1.071 320 V HN 1.172 nan 8.190 nan 0.000 0.441 321 G N 0.552 109.202 108.800 -0.250 0.000 2.356 321 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.296 321 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.296 321 G C 0.133 174.851 174.900 -0.304 0.000 1.022 321 G CA 0.987 45.909 45.100 -0.296 0.000 0.961 321 G HN 1.248 nan 8.290 nan 0.000 0.510 322 Q N 0.024 119.612 119.800 -0.354 0.000 2.332 322 Q HA 0.450 4.789 4.340 -0.001 0.000 0.263 322 Q C 0.544 176.458 176.000 -0.143 0.000 0.979 322 Q CA -0.344 55.348 55.803 -0.185 0.000 0.885 322 Q CB 0.333 29.019 28.738 -0.087 0.000 1.218 322 Q HN 0.844 nan 8.270 nan 0.000 0.405 323 H N 2.323 121.349 119.070 -0.073 0.000 2.524 323 H HA 0.691 5.246 4.556 -0.001 0.000 0.353 323 H C -1.093 174.240 175.328 0.007 0.000 1.136 323 H CA -1.021 55.009 56.048 -0.031 0.000 1.193 323 H CB 1.386 31.096 29.762 -0.087 0.000 1.558 323 H HN 0.598 nan 8.280 nan 0.000 0.515 324 M N 2.309 121.945 119.600 0.061 0.000 2.470 324 M HA 0.495 4.974 4.480 -0.001 0.000 0.285 324 M C -1.711 174.477 176.300 -0.188 0.000 1.213 324 M CA -0.292 54.910 55.300 -0.164 0.000 0.901 324 M CB 2.582 34.908 32.600 -0.457 0.000 1.718 324 M HN 0.876 nan 8.290 nan 0.000 0.469 325 T N 4.438 118.961 114.554 -0.052 0.000 2.879 325 T HA 0.547 4.897 4.350 -0.001 0.000 0.290 325 T C -0.851 173.946 174.700 0.161 0.000 0.993 325 T CA -0.567 61.570 62.100 0.061 0.000 0.975 325 T CB 1.292 70.298 68.868 0.230 0.000 0.981 325 T HN 0.421 nan 8.240 nan 0.000 0.439 326 I N 3.445 124.165 120.570 0.251 0.000 2.304 326 I HA 0.306 4.476 4.170 -0.001 0.000 0.291 326 I C 0.219 176.669 176.117 0.554 0.000 1.018 326 I CA -1.081 60.509 61.300 0.483 0.000 1.260 326 I CB 0.205 38.478 38.000 0.455 0.000 1.390 326 I HN 0.645 nan 8.210 nan 0.000 0.475 327 F N 10.212 130.428 119.950 0.443 0.000 2.607 327 F HA 0.124 4.650 4.527 -0.001 0.000 0.374 327 F C -1.361 174.684 175.800 0.408 0.000 1.104 327 F CA -0.592 57.563 58.000 0.257 0.000 1.296 327 F CB 0.669 39.625 39.000 -0.074 0.000 1.085 327 F HN 0.385 nan 8.300 nan 0.000 0.584 328 P HA 0.034 nan 4.420 nan 0.000 0.218 328 P C 0.235 177.442 177.300 -0.155 0.000 1.147 328 P CA 1.055 63.570 63.100 -0.975 0.000 0.863 328 P CB 0.252 31.117 31.700 -1.392 0.000 0.812 329 T N -4.127 110.455 114.554 0.046 0.000 3.487 329 T HA 0.284 4.633 4.350 -0.001 0.000 0.287 329 T C -0.290 174.505 174.700 0.158 0.000 1.004 329 T CA -0.507 61.766 62.100 0.289 0.000 0.977 329 T CB -1.506 67.524 68.868 0.270 0.000 1.180 329 T HN 0.026 nan 8.240 nan 0.000 0.490 330 C N 2.269 121.695 119.300 0.210 0.000 2.258 330 C HA 0.789 5.248 4.460 -0.001 0.000 0.321 330 C C -0.112 174.980 174.990 0.169 0.000 1.168 330 C CA -0.111 59.018 59.018 0.185 0.000 1.531 330 C CB -0.978 27.014 27.740 0.419 0.000 2.095 330 C HN 0.641 nan 8.230 nan 0.000 0.449 331 S N 4.583 120.250 115.700 -0.055 0.000 2.532 331 S HA 0.966 5.436 4.470 -0.001 0.000 0.301 331 S C -0.841 173.728 174.600 -0.051 0.000 1.083 331 S CA -0.371 57.754 58.200 -0.126 0.000 1.025 331 S CB 1.279 64.329 63.200 -0.250 0.000 1.056 331 S HN 0.833 nan 8.310 nan 0.000 0.494 332 F N -0.723 119.277 119.950 0.084 0.000 2.713 332 F HA 0.639 5.165 4.527 -0.001 0.000 0.311 332 F C -1.891 174.059 175.800 0.250 0.000 1.141 332 F CA -1.394 56.660 58.000 0.089 0.000 0.939 332 F CB 0.907 39.907 39.000 -0.001 0.000 1.325 332 F HN 0.270 nan 8.300 nan 0.000 0.453 333 L N 2.034 123.478 121.223 0.367 0.000 2.435 333 L HA 0.397 4.736 4.340 -0.001 0.000 0.253 333 L C -2.088 174.822 176.870 0.067 0.000 1.087 333 L CA -1.564 53.371 54.840 0.158 0.000 0.950 333 L CB 1.186 43.298 42.059 0.089 0.000 1.304 333 L HN 0.395 nan 8.230 nan 0.000 0.453 334 P HA -0.171 nan 4.420 nan 0.000 0.217 334 P C 1.382 178.644 177.300 -0.064 0.000 1.151 334 P CA 1.456 64.651 63.100 0.158 0.000 0.849 334 P CB 0.193 32.034 31.700 0.235 0.000 0.787 335 T N -1.712 112.583 114.554 -0.432 0.000 2.857 335 T HA -0.049 4.300 4.350 -0.001 0.000 0.266 335 T C 1.323 175.670 174.700 -0.588 0.000 1.048 335 T CA 1.152 62.661 62.100 -0.985 0.000 1.139 335 T CB -0.900 67.296 68.868 -1.121 0.000 0.874 335 T HN 0.164 nan 8.240 nan 0.000 0.455 336 F N 1.018 120.908 119.950 -0.100 0.000 2.789 336 F HA 0.268 4.794 4.527 -0.001 0.000 0.300 336 F C 0.853 176.763 175.800 0.184 0.000 1.132 336 F CA -0.587 57.475 58.000 0.104 0.000 1.404 336 F CB -0.523 38.509 39.000 0.053 0.000 1.114 336 F HN 0.024 nan 8.300 nan 0.000 0.584 337 N N 0.970 119.758 118.700 0.147 0.000 2.747 337 N HA -0.261 4.478 4.740 -0.001 0.000 0.249 337 N C -0.514 175.009 175.510 0.022 0.000 1.107 337 N CA 0.388 53.438 53.050 0.001 0.000 0.707 337 N CB -1.572 36.745 38.487 -0.282 0.000 1.054 337 N HN 0.387 nan 8.380 nan 0.000 0.555 338 N N 1.002 119.752 118.700 0.082 0.000 2.426 338 N HA 0.304 5.044 4.740 -0.001 0.000 0.275 338 N C -0.837 174.653 175.510 -0.033 0.000 1.019 338 N CA -0.186 52.885 53.050 0.034 0.000 0.941 338 N CB 0.619 39.126 38.487 0.033 0.000 1.123 338 N HN 0.067 nan 8.380 nan 0.000 0.486 339 I N 3.689 124.106 120.570 -0.255 0.000 2.474 339 I HA 0.480 4.649 4.170 -0.001 0.000 0.294 339 I C 0.118 175.975 176.117 -0.433 0.000 1.005 339 I CA -0.729 60.324 61.300 -0.412 0.000 1.113 339 I CB 1.648 39.056 38.000 -0.986 0.000 1.289 339 I HN 0.577 nan 8.210 nan 0.000 0.436 340 R N 5.578 125.826 120.500 -0.419 0.000 2.698 340 R HA 0.707 5.046 4.340 -0.001 0.000 0.275 340 R C -1.786 174.059 176.300 -0.758 0.000 1.001 340 R CA -0.763 54.995 56.100 -0.570 0.000 0.896 340 R CB 1.988 31.834 30.300 -0.757 0.000 1.218 340 R HN 0.501 nan 8.270 nan 0.000 0.462 341 I N 1.468 121.668 120.570 -0.616 0.000 2.362 341 I HA 0.374 4.543 4.170 -0.001 0.000 0.289 341 I C -0.713 174.937 176.117 -0.778 0.000 0.994 341 I CA -0.807 60.113 61.300 -0.633 0.000 1.158 341 I CB 1.202 38.968 38.000 -0.390 0.000 1.315 341 I HN 0.451 nan 8.210 nan 0.000 0.451 342 W N 4.964 126.075 121.300 -0.314 0.000 2.335 342 W HA 0.366 5.025 4.660 -0.001 0.000 0.306 342 W C 0.108 176.395 176.519 -0.387 0.000 1.216 342 W CA -0.557 56.629 57.345 -0.266 0.000 1.237 342 W CB 0.293 29.718 29.460 -0.057 0.000 1.243 342 W HN 0.353 nan 8.180 nan 0.000 0.493 343 H N 4.221 123.287 119.070 -0.007 0.000 2.541 343 H HA 0.236 4.791 4.556 -0.001 0.000 0.316 343 H C -2.098 173.132 175.328 -0.163 0.000 1.043 343 H CA -2.430 53.487 56.048 -0.218 0.000 1.232 343 H CB 1.008 30.502 29.762 -0.447 0.000 1.406 343 H HN 0.083 nan 8.280 nan 0.000 0.469 344 P HA 0.116 nan 4.420 nan 0.000 0.271 344 P C 0.209 177.482 177.300 -0.045 0.000 1.216 344 P CA -0.439 62.608 63.100 -0.088 0.000 0.771 344 P CB 1.159 32.645 31.700 -0.357 0.000 0.864 345 R N 2.261 122.744 120.500 -0.029 0.000 2.795 345 R HA 0.490 4.829 4.340 -0.001 0.000 0.320 345 R C 0.656 176.831 176.300 -0.208 0.000 1.223 345 R CA -0.237 55.813 56.100 -0.083 0.000 1.305 345 R CB 0.251 30.515 30.300 -0.059 0.000 1.318 345 R HN 0.913 nan 8.270 nan 0.000 0.636 346 G N 1.639 110.096 108.800 -0.572 0.000 2.655 346 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.680 346 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.680 346 G C -2.203 172.135 174.900 -0.937 0.000 1.302 346 G CA -0.693 43.776 45.100 -1.051 0.000 0.872 346 G HN 0.023 nan 8.290 nan 0.000 0.540 347 P HA 0.032 nan 4.420 nan 0.000 0.229 347 P C 0.826 178.122 177.300 -0.008 0.000 1.160 347 P CA 0.998 64.026 63.100 -0.121 0.000 0.777 347 P CB 0.111 31.814 31.700 0.006 0.000 0.814 348 N N -0.317 118.354 118.700 -0.047 0.000 2.203 348 N HA 0.088 4.827 4.740 -0.001 0.000 0.207 348 N C 0.181 175.711 175.510 0.032 0.000 1.130 348 N CA 0.238 53.301 53.050 0.021 0.000 0.861 348 N CB 1.265 39.762 38.487 0.016 0.000 1.005 348 N HN 0.361 nan 8.380 nan 0.000 0.507 349 E N 0.843 121.052 120.200 0.015 0.000 2.372 349 E HA 0.451 4.801 4.350 -0.001 0.000 0.279 349 E C -1.515 175.124 176.600 0.065 0.000 0.946 349 E CA -0.655 55.772 56.400 0.044 0.000 0.769 349 E CB 2.053 31.766 29.700 0.021 0.000 1.230 349 E HN 0.085 nan 8.360 nan 0.000 0.442 350 I N -0.936 119.695 120.570 0.103 0.000 2.865 350 I HA 0.572 4.741 4.170 -0.001 0.000 0.302 350 I C -0.771 175.426 176.117 0.132 0.000 1.140 350 I CA -0.893 60.481 61.300 0.123 0.000 1.021 350 I CB 2.232 40.327 38.000 0.158 0.000 1.233 350 I HN 0.334 nan 8.210 nan 0.000 0.427 351 E N 2.880 123.157 120.200 0.128 0.000 2.204 351 E HA 0.591 4.941 4.350 -0.001 0.000 0.276 351 E C -1.276 175.413 176.600 0.149 0.000 0.974 351 E CA -0.997 55.499 56.400 0.161 0.000 0.815 351 E CB 2.800 32.631 29.700 0.218 0.000 1.119 351 E HN 0.449 nan 8.360 nan 0.000 0.393 352 V N 3.022 122.930 119.914 -0.009 0.000 2.378 352 V HA 0.212 4.332 4.120 -0.001 0.000 0.288 352 V C -1.161 174.854 176.094 -0.132 0.000 1.016 352 V CA -0.811 61.322 62.300 -0.278 0.000 0.840 352 V CB 0.506 31.727 31.823 -1.003 0.000 0.994 352 V HN 0.633 nan 8.190 nan 0.000 0.431 353 W N 3.938 125.019 121.300 -0.364 0.000 2.322 353 W HA 0.766 5.425 4.660 -0.002 0.000 0.321 353 W C 0.225 176.679 176.519 -0.109 0.000 0.991 353 W CA -0.845 56.413 57.345 -0.146 0.000 1.448 353 W CB 1.460 30.921 29.460 0.002 0.000 1.239 353 W HN 0.632 nan 8.180 nan 0.000 0.399 354 A N 4.751 127.651 122.820 0.134 0.000 2.324 354 A HA 0.949 5.268 4.320 -0.001 0.000 0.330 354 A C -1.156 176.627 177.584 0.332 0.000 1.165 354 A CA -0.428 51.708 52.037 0.164 0.000 0.813 354 A CB 0.796 19.948 19.000 0.253 0.000 1.197 354 A HN 0.548 nan 8.150 nan 0.000 0.484 355 F N -0.826 119.195 119.950 0.118 0.000 2.685 355 F HA 0.837 5.363 4.527 -0.001 0.000 0.315 355 F C -0.411 175.457 175.800 0.114 0.000 1.126 355 F CA -0.748 57.332 58.000 0.133 0.000 0.950 355 F CB 1.318 40.422 39.000 0.174 0.000 1.360 355 F HN 0.398 nan 8.300 nan 0.000 0.469 356 T N 2.379 117.055 114.554 0.203 0.000 2.912 356 T HA 0.722 5.071 4.350 -0.001 0.000 0.288 356 T C -0.715 174.020 174.700 0.058 0.000 1.030 356 T CA -0.689 61.450 62.100 0.065 0.000 1.020 356 T CB 1.813 70.752 68.868 0.119 0.000 1.056 356 T HN 0.600 nan 8.240 nan 0.000 0.480 357 L N 1.944 123.131 121.223 -0.060 0.000 2.333 357 L HA 0.904 5.243 4.340 -0.001 0.000 0.269 357 L C -0.516 176.235 176.870 -0.199 0.000 1.010 357 L CA -1.304 53.463 54.840 -0.120 0.000 0.818 357 L CB 1.910 43.892 42.059 -0.128 0.000 1.306 357 L HN 0.476 nan 8.230 nan 0.000 0.430 358 V N -2.874 116.933 119.914 -0.179 0.000 3.007 358 V HA 0.480 4.599 4.120 -0.001 0.000 0.311 358 V C -0.909 175.125 176.094 -0.100 0.000 1.120 358 V CA -1.087 61.100 62.300 -0.189 0.000 0.980 358 V CB 2.036 33.797 31.823 -0.103 0.000 1.033 358 V HN 0.564 nan 8.190 nan 0.000 0.429 359 D N 1.763 122.142 120.400 -0.034 0.000 2.458 359 D HA 0.286 4.926 4.640 -0.001 0.000 0.243 359 D C 1.285 177.592 176.300 0.012 0.000 1.146 359 D CA 0.825 54.842 54.000 0.028 0.000 0.877 359 D CB 1.937 42.815 40.800 0.130 0.000 1.176 359 D HN 0.916 nan 8.370 nan 0.000 0.461 360 A N 3.362 126.185 122.820 0.004 0.000 1.917 360 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 360 A C 1.263 178.855 177.584 0.014 0.000 1.182 360 A CA 1.821 53.856 52.037 -0.002 0.000 0.633 360 A CB -0.189 18.811 19.000 -0.000 0.000 0.819 360 A HN 0.634 nan 8.150 nan 0.000 0.448 361 D N -0.823 119.597 120.400 0.032 0.000 2.427 361 D HA 0.481 5.120 4.640 -0.001 0.000 0.224 361 D C 0.361 176.702 176.300 0.069 0.000 1.157 361 D CA 0.272 54.297 54.000 0.041 0.000 0.828 361 D CB -0.480 40.342 40.800 0.037 0.000 0.974 361 D HN 0.404 nan 8.370 nan 0.000 0.498 362 A N 1.094 123.959 122.820 0.075 0.000 2.407 362 A HA 0.479 4.799 4.320 -0.001 0.000 0.248 362 A C -2.153 175.445 177.584 0.023 0.000 1.082 362 A CA -1.070 51.013 52.037 0.076 0.000 0.785 362 A CB -0.060 18.947 19.000 0.012 0.000 1.020 362 A HN 0.069 nan 8.150 nan 0.000 0.489 363 P HA 0.119 nan 4.420 nan 0.000 0.267 363 P C 0.791 178.088 177.300 -0.006 0.000 1.201 363 P CA 0.690 63.797 63.100 0.012 0.000 0.775 363 P CB 0.574 32.286 31.700 0.020 0.000 0.854 364 A N 2.291 125.115 122.820 0.006 0.000 2.070 364 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 364 A C 1.795 179.383 177.584 0.007 0.000 1.159 364 A CA 1.482 53.524 52.037 0.008 0.000 0.656 364 A CB -0.844 18.163 19.000 0.010 0.000 0.800 364 A HN 0.637 nan 8.150 nan 0.000 0.453 365 E N -0.452 119.749 120.200 0.001 0.000 2.112 365 E HA -0.059 4.290 4.350 -0.001 0.000 0.190 365 E C 1.625 178.217 176.600 -0.013 0.000 0.979 365 E CA 0.640 57.041 56.400 0.001 0.000 0.814 365 E CB -0.092 29.611 29.700 0.006 0.000 0.762 365 E HN 0.518 nan 8.360 nan 0.000 0.460 366 I N 1.469 122.007 120.570 -0.053 0.000 2.439 366 I HA -0.173 3.996 4.170 -0.001 0.000 0.251 366 I C 2.021 178.160 176.117 0.038 0.000 1.139 366 I CA 1.225 62.458 61.300 -0.112 0.000 1.438 366 I CB -0.691 37.076 38.000 -0.387 0.000 1.085 366 I HN 0.039 nan 8.210 nan 0.000 0.427 367 K N 0.631 121.056 120.400 0.042 0.000 2.026 367 K HA -0.230 4.089 4.320 -0.001 0.000 0.208 367 K C 2.058 178.724 176.600 0.110 0.000 1.048 367 K CA 1.490 57.832 56.287 0.092 0.000 0.929 367 K CB -0.076 32.447 32.500 0.038 0.000 0.713 367 K HN 0.090 nan 8.250 nan 0.000 0.439 368 E N 1.424 121.662 120.200 0.062 0.000 2.077 368 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 368 E C 1.777 178.415 176.600 0.064 0.000 0.989 368 E CA 1.512 57.943 56.400 0.050 0.000 0.800 368 E CB 0.003 29.718 29.700 0.024 0.000 0.746 368 E HN 0.161 nan 8.360 nan 0.000 0.452 369 E N -1.103 119.135 120.200 0.064 0.000 2.150 369 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 369 E C 1.655 178.344 176.600 0.148 0.000 0.985 369 E CA 1.071 57.527 56.400 0.094 0.000 0.814 369 E CB -0.332 29.383 29.700 0.025 0.000 0.752 369 E HN 0.477 nan 8.360 nan 0.000 0.466 370 Y N -0.229 120.137 120.300 0.110 0.000 2.242 370 Y HA -0.093 4.456 4.550 -0.001 0.000 0.291 370 Y C 2.533 178.502 175.900 0.116 0.000 1.137 370 Y CA 1.420 59.594 58.100 0.122 0.000 1.181 370 Y CB 0.062 38.572 38.460 0.083 0.000 0.989 370 Y HN -0.035 nan 8.280 nan 0.000 0.527 371 R N 0.256 120.896 120.500 0.232 0.000 2.066 371 R HA -0.146 4.193 4.340 -0.001 0.000 0.232 371 R C 2.300 178.649 176.300 0.082 0.000 1.131 371 R CA 1.050 57.236 56.100 0.142 0.000 0.955 371 R CB 0.007 30.363 30.300 0.093 0.000 0.851 371 R HN 0.154 nan 8.270 nan 0.000 0.432 372 R N -0.117 120.394 120.500 0.018 0.000 2.080 372 R HA -0.143 4.196 4.340 -0.001 0.000 0.236 372 R C 2.039 178.233 176.300 -0.176 0.000 1.137 372 R CA 1.883 57.907 56.100 -0.127 0.000 0.943 372 R CB -0.978 29.160 30.300 -0.269 0.000 0.846 372 R HN 0.511 nan 8.270 nan 0.000 0.431 373 H N -0.207 118.859 119.070 -0.007 0.000 2.547 373 H HA 0.124 4.679 4.556 -0.001 0.000 0.272 373 H C 1.790 177.096 175.328 -0.036 0.000 0.989 373 H CA 0.429 56.442 56.048 -0.057 0.000 1.214 373 H CB 0.060 29.766 29.762 -0.093 0.000 1.389 373 H HN 0.259 nan 8.280 nan 0.000 0.577 374 N N 0.275 119.083 118.700 0.179 0.000 2.135 374 N HA -0.090 4.649 4.740 -0.001 0.000 0.186 374 N C 1.659 177.251 175.510 0.137 0.000 1.027 374 N CA 1.041 54.237 53.050 0.244 0.000 0.849 374 N CB 0.138 38.792 38.487 0.278 0.000 1.002 374 N HN 0.273 nan 8.380 nan 0.000 0.425 375 I N 1.266 121.879 120.570 0.071 0.000 2.163 375 I HA -0.272 3.897 4.170 -0.001 0.000 0.243 375 I C 2.712 178.803 176.117 -0.043 0.000 1.085 375 I CA 1.063 62.375 61.300 0.020 0.000 1.347 375 I CB -0.251 37.749 38.000 -0.001 0.000 1.044 375 I HN 0.108 nan 8.210 nan 0.000 0.408 376 R N 0.857 121.308 120.500 -0.082 0.000 2.105 376 R HA -0.168 4.171 4.340 -0.001 0.000 0.239 376 R C 1.932 178.140 176.300 -0.152 0.000 1.135 376 R CA 1.783 57.816 56.100 -0.113 0.000 0.967 376 R CB -0.039 30.183 30.300 -0.129 0.000 0.861 376 R HN 0.455 nan 8.270 nan 0.000 0.442 377 N N -1.181 117.350 118.700 -0.282 0.000 2.508 377 N HA -0.007 4.732 4.740 -0.001 0.000 0.186 377 N C 0.493 175.644 175.510 -0.599 0.000 1.034 377 N CA 0.870 53.551 53.050 -0.614 0.000 0.885 377 N CB 0.302 37.954 38.487 -1.392 0.000 1.135 377 N HN 0.135 nan 8.380 nan 0.000 0.435 378 F N 1.049 121.030 119.950 0.051 0.000 2.683 378 F HA 0.294 4.820 4.527 -0.001 0.000 0.306 378 F C 1.260 177.148 175.800 0.147 0.000 1.102 378 F CA -0.788 57.296 58.000 0.139 0.000 1.244 378 F CB -0.184 38.919 39.000 0.173 0.000 1.029 378 F HN -0.173 nan 8.300 nan 0.000 0.545 379 S N 0.287 116.054 115.700 0.111 0.000 2.625 379 S HA 0.567 5.036 4.470 -0.001 0.000 0.262 379 S C 1.778 176.063 174.600 -0.525 0.000 1.223 379 S CA -0.094 58.060 58.200 -0.076 0.000 0.993 379 S CB 0.784 63.949 63.200 -0.059 0.000 1.051 379 S HN 0.133 nan 8.310 nan 0.000 0.562 380 A N 0.328 122.598 122.820 -0.916 0.000 1.908 380 A HA 0.182 4.501 4.320 -0.001 0.000 0.218 380 A C 1.834 179.075 177.584 -0.572 0.000 1.181 380 A CA 1.450 52.738 52.037 -1.249 0.000 0.627 380 A CB -1.531 16.945 19.000 -0.874 0.000 0.818 380 A HN 1.227 nan 8.150 nan 0.000 0.445 381 G N -0.386 108.218 108.800 -0.327 0.000 3.820 381 G HA2 0.455 4.414 3.960 -0.001 0.000 0.293 381 G HA3 0.455 4.414 3.960 -0.001 0.000 0.293 381 G C 0.489 175.305 174.900 -0.140 0.000 1.152 381 G CA 0.345 45.330 45.100 -0.191 0.000 0.921 381 G HN 0.671 nan 8.290 nan 0.000 0.544 382 G N -0.377 108.338 108.800 -0.141 0.000 2.503 382 G HA2 0.360 4.319 3.960 -0.001 0.000 0.257 382 G HA3 0.360 4.319 3.960 -0.001 0.000 0.257 382 G C 1.310 176.174 174.900 -0.060 0.000 1.214 382 G CA 0.202 45.245 45.100 -0.095 0.000 0.839 382 G HN 0.553 nan 8.290 nan 0.000 0.559 383 V N -0.349 119.532 119.914 -0.055 0.000 2.594 383 V HA -0.058 4.061 4.120 -0.001 0.000 0.253 383 V C 1.956 178.016 176.094 -0.056 0.000 1.069 383 V CA 1.398 63.665 62.300 -0.056 0.000 1.082 383 V CB -0.938 30.847 31.823 -0.064 0.000 0.680 383 V HN 0.509 nan 8.190 nan 0.000 0.469 384 F N 1.002 120.860 119.950 -0.153 0.000 2.164 384 F HA 0.199 4.725 4.527 -0.001 0.000 0.287 384 F C 2.495 178.410 175.800 0.192 0.000 1.086 384 F CA 1.567 59.564 58.000 -0.005 0.000 1.249 384 F CB -0.532 38.274 39.000 -0.323 0.000 1.059 384 F HN 0.165 nan 8.300 nan 0.000 0.490 385 E N 0.454 120.850 120.200 0.326 0.000 2.209 385 E HA -0.218 4.131 4.350 -0.001 0.000 0.196 385 E C 1.953 178.620 176.600 0.112 0.000 0.993 385 E CA 1.268 57.848 56.400 0.299 0.000 0.819 385 E CB -0.259 29.616 29.700 0.293 0.000 0.745 385 E HN 0.425 nan 8.360 nan 0.000 0.477 386 Q N -0.215 119.601 119.800 0.027 0.000 2.135 386 Q HA -0.165 4.174 4.340 -0.001 0.000 0.204 386 Q C 1.329 177.287 176.000 -0.070 0.000 0.981 386 Q CA 1.572 57.350 55.803 -0.042 0.000 0.856 386 Q CB 0.036 28.736 28.738 -0.064 0.000 0.902 386 Q HN 0.395 nan 8.270 nan 0.000 0.425 387 D N 0.130 120.482 120.400 -0.080 0.000 2.213 387 D HA -0.090 4.549 4.640 -0.001 0.000 0.205 387 D C 1.227 177.367 176.300 -0.267 0.000 0.961 387 D CA 0.598 54.492 54.000 -0.176 0.000 0.853 387 D CB -0.074 40.577 40.800 -0.248 0.000 0.967 387 D HN 0.183 nan 8.370 nan 0.000 0.496 388 D N 0.905 121.157 120.400 -0.246 0.000 2.092 388 D HA -0.119 4.520 4.640 -0.001 0.000 0.193 388 D C 2.178 177.894 176.300 -0.973 0.000 0.994 388 D CA 1.398 55.046 54.000 -0.586 0.000 0.828 388 D CB -0.441 40.120 40.800 -0.399 0.000 0.963 388 D HN 0.252 nan 8.370 nan 0.000 0.450 389 G N 0.683 109.189 108.800 -0.490 0.000 2.402 389 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.216 389 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.216 389 G C 1.570 176.394 174.900 -0.127 0.000 1.162 389 G CA 0.951 45.934 45.100 -0.195 0.000 0.777 389 G HN 0.232 nan 8.290 nan 0.000 0.539 390 E N 1.328 121.439 120.200 -0.147 0.000 2.097 390 E HA -0.171 4.178 4.350 -0.001 0.000 0.196 390 E C 2.154 178.681 176.600 -0.123 0.000 1.000 390 E CA 1.934 58.269 56.400 -0.108 0.000 0.804 390 E CB -0.533 29.098 29.700 -0.116 0.000 0.740 390 E HN 0.636 nan 8.360 nan 0.000 0.454 391 N N -1.005 117.569 118.700 -0.211 0.000 2.080 391 N HA -0.126 4.613 4.740 -0.001 0.000 0.189 391 N C 1.379 176.843 175.510 -0.076 0.000 1.036 391 N CA 1.299 54.243 53.050 -0.176 0.000 0.846 391 N CB -0.314 38.033 38.487 -0.235 0.000 1.015 391 N HN 0.246 nan 8.380 nan 0.000 0.423 392 W N 1.117 122.308 121.300 -0.182 0.000 2.374 392 W HA -0.004 4.655 4.660 -0.001 0.000 0.288 392 W C 1.988 178.383 176.519 -0.206 0.000 1.218 392 W CA 0.191 57.374 57.345 -0.270 0.000 1.245 392 W CB -1.249 28.118 29.460 -0.155 0.000 1.126 392 W HN -0.078 nan 8.180 nan 0.000 0.545 393 V N 0.661 120.638 119.914 0.104 0.000 2.295 393 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 393 V C 2.373 178.463 176.094 -0.006 0.000 1.049 393 V CA 2.050 64.383 62.300 0.055 0.000 1.024 393 V CB -0.623 31.231 31.823 0.051 0.000 0.648 393 V HN 0.019 nan 8.190 nan 0.000 0.447 394 E N -0.294 119.883 120.200 -0.039 0.000 2.158 394 E HA -0.031 4.318 4.350 -0.001 0.000 0.191 394 E C 2.154 178.698 176.600 -0.094 0.000 0.982 394 E CA 0.845 57.210 56.400 -0.057 0.000 0.823 394 E CB -0.164 29.500 29.700 -0.061 0.000 0.766 394 E HN 0.584 nan 8.360 nan 0.000 0.468 395 I N 0.939 121.410 120.570 -0.165 0.000 2.127 395 I HA -0.317 3.852 4.170 -0.001 0.000 0.241 395 I C 2.640 178.632 176.117 -0.209 0.000 1.075 395 I CA 1.230 62.367 61.300 -0.272 0.000 1.334 395 I CB -0.244 37.401 38.000 -0.593 0.000 1.040 395 I HN 0.067 nan 8.210 nan 0.000 0.405 396 Q N 1.309 121.003 119.800 -0.176 0.000 2.124 396 Q HA -0.252 4.087 4.340 -0.001 0.000 0.202 396 Q C 2.029 178.028 176.000 -0.001 0.000 0.977 396 Q CA 1.819 57.598 55.803 -0.040 0.000 0.850 396 Q CB -0.149 28.596 28.738 0.010 0.000 0.901 396 Q HN 0.247 nan 8.270 nan 0.000 0.429 397 K N -0.770 119.622 120.400 -0.014 0.000 2.057 397 K HA -0.059 4.260 4.320 -0.001 0.000 0.207 397 K C 1.871 178.472 176.600 0.002 0.000 1.049 397 K CA 1.798 58.086 56.287 0.002 0.000 0.931 397 K CB -0.994 31.505 32.500 -0.003 0.000 0.714 397 K HN 0.278 nan 8.250 nan 0.000 0.440 398 G N 0.614 109.403 108.800 -0.018 0.000 2.450 398 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.220 398 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.220 398 G C 1.270 176.174 174.900 0.007 0.000 1.130 398 G CA 0.914 46.006 45.100 -0.013 0.000 0.760 398 G HN 0.326 nan 8.290 nan 0.000 0.557 399 L N -0.170 121.064 121.223 0.018 0.000 2.610 399 L HA 0.159 4.498 4.340 -0.001 0.000 0.232 399 L C 2.756 179.666 176.870 0.067 0.000 1.149 399 L CA -0.063 54.808 54.840 0.052 0.000 0.872 399 L CB -0.089 42.024 42.059 0.090 0.000 0.992 399 L HN 0.169 nan 8.230 nan 0.000 0.447 400 R N 0.322 120.855 120.500 0.056 0.000 2.148 400 R HA 0.024 4.364 4.340 -0.001 0.000 0.223 400 R C 1.291 177.637 176.300 0.078 0.000 1.088 400 R CA 0.549 56.688 56.100 0.065 0.000 0.985 400 R CB -0.233 30.097 30.300 0.051 0.000 0.880 400 R HN 0.313 nan 8.270 nan 0.000 0.451 401 G N -0.529 108.313 108.800 0.070 0.000 2.527 401 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.248 401 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.248 401 G C -0.018 174.955 174.900 0.122 0.000 1.231 401 G CA -0.383 44.772 45.100 0.091 0.000 0.838 401 G HN 0.201 nan 8.290 nan 0.000 0.570 402 Y N 0.897 121.215 120.300 0.029 0.000 2.184 402 Y HA 0.003 4.552 4.550 -0.001 0.000 0.290 402 Y C 2.407 178.326 175.900 0.031 0.000 1.129 402 Y CA 1.711 59.830 58.100 0.032 0.000 1.144 402 Y CB 0.224 38.700 38.460 0.027 0.000 0.995 402 Y HN 0.345 nan 8.280 nan 0.000 0.513 403 K N 0.550 120.869 120.400 -0.135 0.000 2.365 403 K HA 0.088 4.408 4.320 -0.001 0.000 0.199 403 K C 1.991 178.508 176.600 -0.138 0.000 1.045 403 K CA 0.878 57.034 56.287 -0.218 0.000 0.962 403 K CB -0.541 31.930 32.500 -0.048 0.000 0.759 403 K HN 0.439 nan 8.250 nan 0.000 0.469 404 A N 1.147 123.926 122.820 -0.069 0.000 2.206 404 A HA -0.034 4.286 4.320 -0.001 0.000 0.211 404 A C 1.659 179.223 177.584 -0.033 0.000 1.158 404 A CA 0.881 52.896 52.037 -0.036 0.000 0.761 404 A CB 0.009 19.006 19.000 -0.004 0.000 0.801 404 A HN 0.178 nan 8.150 nan 0.000 0.473 405 K N -0.398 119.961 120.400 -0.068 0.000 2.373 405 K HA 0.036 4.355 4.320 -0.001 0.000 0.200 405 K C 1.720 178.266 176.600 -0.089 0.000 1.054 405 K CA 0.750 57.013 56.287 -0.039 0.000 1.065 405 K CB 0.425 32.930 32.500 0.008 0.000 0.886 405 K HN 0.523 nan 8.250 nan 0.000 0.546 406 S N 0.416 116.004 115.700 -0.187 0.000 2.461 406 S HA -0.021 4.448 4.470 -0.001 0.000 0.228 406 S C 0.762 175.300 174.600 -0.103 0.000 1.005 406 S CA 0.299 58.376 58.200 -0.206 0.000 0.942 406 S CB 0.027 63.011 63.200 -0.359 0.000 0.776 406 S HN 0.162 nan 8.310 nan 0.000 0.514 407 Q N 1.317 121.072 119.800 -0.075 0.000 2.377 407 Q HA 0.550 4.889 4.340 -0.001 0.000 0.271 407 Q C -2.950 173.033 176.000 -0.029 0.000 1.077 407 Q CA -2.618 53.159 55.803 -0.045 0.000 0.820 407 Q CB 1.850 30.563 28.738 -0.041 0.000 1.347 407 Q HN 0.167 nan 8.270 nan 0.000 0.444 408 P HA 0.111 nan 4.420 nan 0.000 0.272 408 P C -0.935 176.351 177.300 -0.023 0.000 1.230 408 P CA -0.151 62.933 63.100 -0.025 0.000 0.788 408 P CB 0.595 32.278 31.700 -0.028 0.000 0.949 409 L N 1.520 122.727 121.223 -0.027 0.000 2.343 409 L HA 0.353 4.692 4.340 -0.001 0.000 0.275 409 L C 0.782 177.631 176.870 -0.035 0.000 1.056 409 L CA -0.767 54.060 54.840 -0.022 0.000 0.804 409 L CB 0.716 42.770 42.059 -0.007 0.000 1.203 409 L HN 0.346 nan 8.230 nan 0.000 0.440 410 N N 1.560 120.249 118.700 -0.019 0.000 2.442 410 N HA 0.351 5.090 4.740 -0.001 0.000 0.265 410 N C -0.365 175.132 175.510 -0.021 0.000 1.138 410 N CA 0.086 53.126 53.050 -0.017 0.000 0.956 410 N CB 0.945 39.431 38.487 -0.001 0.000 1.067 410 N HN 0.688 nan 8.380 nan 0.000 0.474 411 A N 3.571 126.370 122.820 -0.036 0.000 3.176 411 A HA 0.201 4.520 4.320 -0.001 0.000 0.265 411 A C 0.168 177.734 177.584 -0.030 0.000 0.936 411 A CA -0.438 51.579 52.037 -0.033 0.000 1.033 411 A CB 0.103 19.067 19.000 -0.061 0.000 1.158 411 A HN 0.808 nan 8.150 nan 0.000 0.485 412 Q N -0.346 119.436 119.800 -0.030 0.000 2.247 412 Q HA 0.283 4.622 4.340 -0.001 0.000 0.211 412 Q C 0.485 176.464 176.000 -0.035 0.000 0.861 412 Q CA -0.114 55.672 55.803 -0.029 0.000 0.949 412 Q CB 0.463 29.188 28.738 -0.023 0.000 1.115 412 Q HN 0.774 nan 8.270 nan 0.000 0.507 413 M N 0.761 120.329 119.600 -0.052 0.000 2.303 413 M HA 0.100 4.579 4.480 -0.001 0.000 0.350 413 M C 0.471 176.747 176.300 -0.040 0.000 1.518 413 M CA 1.136 56.392 55.300 -0.074 0.000 1.070 413 M CB 0.193 32.697 32.600 -0.160 0.000 1.910 413 M HN 0.443 nan 8.290 nan 0.000 0.458 414 G N 4.576 113.368 108.800 -0.014 0.000 2.198 414 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.257 414 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.257 414 G C -0.296 174.602 174.900 -0.003 0.000 1.042 414 G CA -0.035 45.072 45.100 0.012 0.000 0.791 414 G HN 0.719 nan 8.290 nan 0.000 0.502 415 L N 0.047 121.263 121.223 -0.012 0.000 2.361 415 L HA 0.508 4.847 4.340 -0.001 0.000 0.278 415 L C 1.579 178.441 176.870 -0.012 0.000 1.113 415 L CA 1.304 56.134 54.840 -0.018 0.000 0.849 415 L CB 0.465 42.512 42.059 -0.021 0.000 1.155 415 L HN 1.277 nan 8.230 nan 0.000 0.452 416 G N 3.840 112.632 108.800 -0.013 0.000 2.143 416 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.248 416 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.248 416 G C 0.848 175.750 174.900 0.004 0.000 0.991 416 G CA 0.476 45.572 45.100 -0.007 0.000 0.689 416 G HN 0.705 nan 8.290 nan 0.000 0.522 417 R N -0.274 120.231 120.500 0.009 0.000 2.509 417 R HA 0.279 4.618 4.340 -0.001 0.000 0.300 417 R C 0.230 176.555 176.300 0.041 0.000 0.985 417 R CA 0.251 56.365 56.100 0.023 0.000 1.092 417 R CB 0.619 30.933 30.300 0.023 0.000 1.237 417 R HN 0.281 nan 8.270 nan 0.000 0.546 418 S N 1.648 117.368 115.700 0.033 0.000 2.462 418 S HA 0.230 4.699 4.470 -0.001 0.000 0.294 418 S C -0.405 174.232 174.600 0.061 0.000 1.144 418 S CA -0.699 57.529 58.200 0.047 0.000 1.088 418 S CB 1.560 64.768 63.200 0.014 0.000 1.009 418 S HN 0.204 nan 8.310 nan 0.000 0.484 419 Q N 0.172 120.033 119.800 0.100 0.000 2.399 419 Q HA 0.620 4.959 4.340 -0.001 0.000 0.276 419 Q C -0.268 175.819 176.000 0.145 0.000 1.098 419 Q CA -1.043 54.824 55.803 0.107 0.000 0.827 419 Q CB 0.948 29.750 28.738 0.105 0.000 1.386 419 Q HN 0.527 nan 8.270 nan 0.000 0.443 420 T N -2.588 112.043 114.554 0.129 0.000 3.251 420 T HA 0.402 4.752 4.350 -0.001 0.000 0.259 420 T C 0.545 175.340 174.700 0.159 0.000 0.998 420 T CA 0.047 62.239 62.100 0.153 0.000 0.905 420 T CB -0.166 68.774 68.868 0.120 0.000 1.067 420 T HN 0.757 nan 8.240 nan 0.000 0.569 421 G N 0.393 109.293 108.800 0.167 0.000 4.803 421 G HA2 0.248 4.208 3.960 -0.001 0.000 0.266 421 G HA3 0.248 4.208 3.960 -0.001 0.000 0.266 421 G C -0.528 174.469 174.900 0.162 0.000 1.111 421 G CA -0.648 44.537 45.100 0.142 0.000 0.874 421 G HN 0.627 nan 8.290 nan 0.000 0.555 422 H N 1.895 121.057 119.070 0.153 0.000 2.803 422 H HA 0.274 4.829 4.556 -0.001 0.000 0.330 422 H C -0.670 174.723 175.328 0.109 0.000 1.057 422 H CA -0.864 55.288 56.048 0.173 0.000 1.458 422 H CB 1.917 31.858 29.762 0.300 0.000 1.470 422 H HN 0.065 nan 8.280 nan 0.000 0.560 423 P HA -0.108 nan 4.420 nan 0.000 0.222 423 P C 0.093 177.392 177.300 -0.002 0.000 1.147 423 P CA 1.058 64.136 63.100 -0.036 0.000 0.790 423 P CB 0.644 32.275 31.700 -0.114 0.000 0.780 424 D N -1.546 118.929 120.400 0.125 0.000 2.431 424 D HA 0.142 4.781 4.640 -0.001 0.000 0.227 424 D C 0.180 176.132 176.300 -0.581 0.000 1.030 424 D CA 0.496 54.297 54.000 -0.333 0.000 0.897 424 D CB 0.210 40.605 40.800 -0.674 0.000 1.058 424 D HN 0.204 nan 8.370 nan 0.000 0.500 425 F N 1.179 121.307 119.950 0.298 0.000 2.518 425 F HA 0.403 4.929 4.527 -0.001 0.000 0.323 425 F C -2.324 173.592 175.800 0.194 0.000 1.129 425 F CA -2.355 55.726 58.000 0.135 0.000 0.920 425 F CB 2.210 41.315 39.000 0.176 0.000 1.160 425 F HN -0.337 nan 8.300 nan 0.000 0.440 426 P HA 0.522 nan 4.420 nan 0.000 0.277 426 P C 0.272 177.804 177.300 0.387 0.000 1.240 426 P CA 0.052 63.291 63.100 0.232 0.000 0.798 426 P CB 1.352 33.096 31.700 0.073 0.000 0.979 427 G N 1.751 110.778 108.800 0.379 0.000 2.548 427 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.208 427 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.208 427 G C -0.646 174.493 174.900 0.399 0.000 1.308 427 G CA -0.664 44.737 45.100 0.502 0.000 0.924 427 G HN 0.660 nan 8.290 nan 0.000 0.540 428 N N 0.485 119.365 118.700 0.300 0.000 2.663 428 N HA 0.434 5.173 4.740 -0.001 0.000 0.250 428 N C 0.110 175.697 175.510 0.129 0.000 1.129 428 N CA 0.073 53.198 53.050 0.125 0.000 0.995 428 N CB 0.268 38.736 38.487 -0.031 0.000 1.324 428 N HN 0.678 nan 8.380 nan 0.000 0.512 429 V N 1.381 121.426 119.914 0.219 0.000 2.539 429 V HA 0.805 4.924 4.120 -0.001 0.000 0.292 429 V C 1.130 177.289 176.094 0.108 0.000 1.045 429 V CA -0.467 61.950 62.300 0.194 0.000 0.945 429 V CB 1.260 33.246 31.823 0.271 0.000 0.993 429 V HN 0.613 nan 8.190 nan 0.000 0.464 430 G N 1.680 110.486 108.800 0.010 0.000 3.166 430 G HA2 0.474 4.433 3.960 -0.001 0.000 0.267 430 G HA3 0.474 4.433 3.960 -0.001 0.000 0.267 430 G C -1.769 173.135 174.900 0.006 0.000 1.256 430 G CA -0.567 44.551 45.100 0.030 0.000 0.859 430 G HN 0.441 nan 8.290 nan 0.000 0.590 431 Y N -0.078 120.163 120.300 -0.098 0.000 2.301 431 Y HA 0.418 4.967 4.550 -0.001 0.000 0.325 431 Y C 1.461 177.229 175.900 -0.220 0.000 1.203 431 Y CA -0.226 57.804 58.100 -0.118 0.000 1.255 431 Y CB 1.848 40.296 38.460 -0.020 0.000 1.232 431 Y HN 0.267 nan 8.280 nan 0.000 0.501 432 V N 6.125 125.462 119.914 -0.961 0.000 2.392 432 V HA -0.253 3.866 4.120 -0.001 0.000 0.249 432 V C -0.062 175.546 176.094 -0.809 0.000 1.059 432 V CA 1.643 63.366 62.300 -0.962 0.000 1.051 432 V CB -0.676 30.507 31.823 -1.066 0.000 0.658 432 V HN 0.698 nan 8.190 nan 0.000 0.455 433 Y N 1.072 120.980 120.300 -0.653 0.000 2.691 433 Y HA 0.676 5.225 4.550 -0.001 0.000 0.338 433 Y C 0.271 176.078 175.900 -0.155 0.000 1.148 433 Y CA 0.143 58.090 58.100 -0.255 0.000 1.430 433 Y CB -0.091 38.331 38.460 -0.063 0.000 1.303 433 Y HN 0.276 nan 8.280 nan 0.000 0.499 434 A N 1.381 124.167 122.820 -0.057 0.000 2.609 434 A HA 0.692 5.011 4.320 -0.001 0.000 0.291 434 A C -0.299 177.251 177.584 -0.056 0.000 1.096 434 A CA -0.888 51.119 52.037 -0.049 0.000 0.684 434 A CB 1.288 20.276 19.000 -0.020 0.000 1.282 434 A HN 0.435 nan 8.150 nan 0.000 0.412 435 E N -0.312 119.860 120.200 -0.047 0.000 2.496 435 E HA 0.163 4.512 4.350 -0.001 0.000 0.200 435 E C 0.883 177.471 176.600 -0.021 0.000 1.016 435 E CA -0.012 56.376 56.400 -0.019 0.000 0.962 435 E CB 0.602 30.294 29.700 -0.014 0.000 1.071 435 E HN 0.652 nan 8.360 nan 0.000 0.457 436 E N 0.557 120.731 120.200 -0.044 0.000 2.047 436 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 436 E C 1.780 178.329 176.600 -0.085 0.000 0.987 436 E CA 1.537 57.899 56.400 -0.063 0.000 0.799 436 E CB -0.110 29.546 29.700 -0.073 0.000 0.752 436 E HN 0.267 nan 8.360 nan 0.000 0.449 437 A N 0.441 123.204 122.820 -0.094 0.000 2.015 437 A HA 0.056 4.375 4.320 -0.001 0.000 0.219 437 A C 2.332 179.875 177.584 -0.069 0.000 1.163 437 A CA 1.720 53.688 52.037 -0.115 0.000 0.646 437 A CB -0.727 18.214 19.000 -0.099 0.000 0.806 437 A HN 0.358 nan 8.150 nan 0.000 0.448 438 A N -0.028 122.787 122.820 -0.008 0.000 1.872 438 A HA -0.103 4.216 4.320 -0.001 0.000 0.214 438 A C 2.226 179.892 177.584 0.136 0.000 1.187 438 A CA 1.323 53.398 52.037 0.062 0.000 0.614 438 A CB -0.445 18.635 19.000 0.133 0.000 0.826 438 A HN 0.505 nan 8.150 nan 0.000 0.442 439 R N -0.825 119.724 120.500 0.082 0.000 2.105 439 R HA -0.126 4.213 4.340 -0.001 0.000 0.239 439 R C 2.324 178.654 176.300 0.051 0.000 1.135 439 R CA 1.204 57.349 56.100 0.075 0.000 0.967 439 R CB -0.600 29.700 30.300 -0.001 0.000 0.861 439 R HN 0.545 nan 8.270 nan 0.000 0.442 440 G N 0.599 109.378 108.800 -0.035 0.000 2.408 440 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.217 440 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.217 440 G C 1.377 176.200 174.900 -0.128 0.000 1.150 440 G CA 0.374 45.423 45.100 -0.085 0.000 0.776 440 G HN 0.188 nan 8.290 nan 0.000 0.542 441 M N -0.838 118.662 119.600 -0.167 0.000 2.123 441 M HA 0.029 4.508 4.480 -0.001 0.000 0.263 441 M C 2.334 178.476 176.300 -0.263 0.000 1.069 441 M CA 1.265 56.392 55.300 -0.290 0.000 1.133 441 M CB -0.064 32.363 32.600 -0.288 0.000 1.356 441 M HN 0.349 nan 8.290 nan 0.000 0.415 442 Y N -1.402 118.852 120.300 -0.077 0.000 2.352 442 Y HA -0.251 4.299 4.550 -0.001 0.000 0.292 442 Y C 2.410 178.349 175.900 0.064 0.000 1.136 442 Y CA 1.677 59.742 58.100 -0.059 0.000 1.227 442 Y CB -0.511 37.857 38.460 -0.152 0.000 0.991 442 Y HN 0.466 nan 8.280 nan 0.000 0.545 443 H N -1.362 117.745 119.070 0.063 0.000 2.363 443 H HA -0.154 4.401 4.556 -0.001 0.000 0.301 443 H C 2.172 177.450 175.328 -0.082 0.000 1.074 443 H CA 2.092 58.141 56.048 0.001 0.000 1.354 443 H CB -0.171 29.570 29.762 -0.035 0.000 1.397 443 H HN 0.345 nan 8.280 nan 0.000 0.516 444 H N -1.223 117.647 119.070 -0.334 0.000 2.389 444 H HA -0.121 4.434 4.556 -0.001 0.000 0.299 444 H C 2.038 177.054 175.328 -0.520 0.000 1.081 444 H CA 1.827 57.525 56.048 -0.583 0.000 1.345 444 H CB -0.580 28.654 29.762 -0.881 0.000 1.393 444 H HN 0.550 nan 8.280 nan 0.000 0.520 445 W N 0.715 121.672 121.300 -0.572 0.000 2.318 445 W HA -0.298 4.361 4.660 -0.001 0.000 0.313 445 W C 2.416 178.776 176.519 -0.265 0.000 1.221 445 W CA 2.235 59.420 57.345 -0.268 0.000 1.266 445 W CB -0.356 29.080 29.460 -0.041 0.000 1.150 445 W HN 0.254 nan 8.180 nan 0.000 0.496 446 M N 0.986 120.532 119.600 -0.090 0.000 2.108 446 M HA -0.212 4.267 4.480 -0.001 0.000 0.261 446 M C 1.965 177.994 176.300 -0.452 0.000 1.066 446 M CA 1.963 57.091 55.300 -0.287 0.000 1.107 446 M CB -0.741 31.830 32.600 -0.049 0.000 1.356 446 M HN 0.130 nan 8.290 nan 0.000 0.406 447 R N -0.388 119.808 120.500 -0.508 0.000 2.073 447 R HA -0.107 4.232 4.340 -0.001 0.000 0.234 447 R C 2.236 178.239 176.300 -0.494 0.000 1.134 447 R CA 1.604 57.415 56.100 -0.482 0.000 0.952 447 R CB -0.317 29.681 30.300 -0.503 0.000 0.850 447 R HN 0.403 nan 8.270 nan 0.000 0.433 448 M N -0.078 119.152 119.600 -0.618 0.000 2.202 448 M HA -0.145 4.334 4.480 -0.001 0.000 0.262 448 M C 2.080 178.085 176.300 -0.492 0.000 1.063 448 M CA 1.521 56.491 55.300 -0.549 0.000 1.097 448 M CB -0.444 31.869 32.600 -0.479 0.000 1.382 448 M HN 0.183 nan 8.290 nan 0.000 0.413 449 M N -0.830 118.416 119.600 -0.590 0.000 2.388 449 M HA -0.030 4.450 4.480 -0.001 0.000 0.265 449 M C 2.208 178.284 176.300 -0.374 0.000 1.088 449 M CA 1.362 56.331 55.300 -0.551 0.000 1.134 449 M CB -0.914 31.182 32.600 -0.841 0.000 1.384 449 M HN 0.374 nan 8.290 nan 0.000 0.447 450 S N -0.715 114.781 115.700 -0.339 0.000 2.468 450 S HA 0.102 4.571 4.470 -0.001 0.000 0.226 450 S C 0.608 175.095 174.600 -0.189 0.000 1.051 450 S CA -0.211 57.856 58.200 -0.223 0.000 0.943 450 S CB -0.104 62.981 63.200 -0.192 0.000 0.810 450 S HN 0.422 nan 8.310 nan 0.000 0.509 451 E N 2.804 122.866 120.200 -0.230 0.000 2.081 451 E HA 0.282 4.631 4.350 -0.001 0.000 0.281 451 E C -2.099 174.359 176.600 -0.236 0.000 0.986 451 E CA -2.236 54.045 56.400 -0.198 0.000 0.796 451 E CB 1.405 30.992 29.700 -0.188 0.000 1.085 451 E HN 0.287 nan 8.360 nan 0.000 0.398 452 P HA -0.074 nan 4.420 nan 0.000 0.221 452 P C 0.342 177.524 177.300 -0.197 0.000 1.155 452 P CA 0.540 63.534 63.100 -0.177 0.000 0.812 452 P CB 0.461 32.097 31.700 -0.107 0.000 0.801 453 S N -1.635 113.974 115.700 -0.151 0.000 2.525 453 S HA 0.235 4.704 4.470 -0.001 0.000 0.290 453 S C 0.210 174.756 174.600 -0.091 0.000 1.152 453 S CA -0.730 57.419 58.200 -0.085 0.000 1.072 453 S CB 0.203 63.399 63.200 -0.006 0.000 1.027 453 S HN 0.025 nan 8.310 nan 0.000 0.500 454 W N 2.966 124.287 121.300 0.036 0.000 2.595 454 W HA 0.073 4.732 4.660 -0.001 0.000 0.257 454 W C 2.325 178.866 176.519 0.037 0.000 1.267 454 W CA 0.431 57.810 57.345 0.056 0.000 1.300 454 W CB -0.133 29.366 29.460 0.065 0.000 1.120 454 W HN 0.910 nan 8.180 nan 0.000 0.618 455 A N 0.029 122.980 122.820 0.217 0.000 2.024 455 A HA -0.237 4.082 4.320 -0.001 0.000 0.220 455 A C 1.965 179.611 177.584 0.103 0.000 1.164 455 A CA 2.455 54.571 52.037 0.132 0.000 0.643 455 A CB -1.059 17.991 19.000 0.084 0.000 0.806 455 A HN 0.323 nan 8.150 nan 0.000 0.451 456 T N -3.485 111.122 114.554 0.088 0.000 3.034 456 T HA 0.242 4.592 4.350 -0.001 0.000 0.248 456 T C 1.807 176.575 174.700 0.113 0.000 1.040 456 T CA 0.619 62.760 62.100 0.068 0.000 1.107 456 T CB -0.298 68.581 68.868 0.019 0.000 0.932 456 T HN 0.215 nan 8.240 nan 0.000 0.474 457 L N 1.255 122.564 121.223 0.142 0.000 2.072 457 L HA 0.142 4.481 4.340 -0.001 0.000 0.205 457 L C 1.390 178.563 176.870 0.505 0.000 1.079 457 L CA 0.553 55.545 54.840 0.254 0.000 0.752 457 L CB -0.438 41.602 42.059 -0.031 0.000 0.906 457 L HN 0.407 nan 8.230 nan 0.000 0.436 458 K N 1.164 121.830 120.400 0.443 0.000 2.561 458 K HA 0.037 4.356 4.320 -0.001 0.000 0.280 458 K C -2.208 174.173 176.600 -0.365 0.000 0.975 458 K CA -1.148 55.190 56.287 0.085 0.000 1.024 458 K CB -0.611 31.917 32.500 0.048 0.000 0.883 458 K HN -0.147 nan 8.250 nan 0.000 0.496 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.438 63.100 -1.103 0.000 0.800 459 P CB 0.000 31.171 31.700 -0.882 0.000 0.726