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_E 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 0.000 175.346 175.510 -0.273 0.000 1.280 18 N CA 0.000 52.955 53.050 -0.159 0.000 0.885 18 N CB 0.000 38.449 38.487 -0.064 0.000 1.341 19 W N 2.116 123.413 121.300 -0.005 0.000 2.298 19 W HA 0.313 4.990 4.660 0.028 0.000 0.327 19 W C 0.410 176.911 176.519 -0.030 0.000 0.988 19 W CA -0.519 56.818 57.345 -0.013 0.000 1.448 19 W CB 0.925 30.378 29.460 -0.013 0.000 1.243 19 W HN 0.415 nan 8.180 nan 0.000 0.388 20 T N 0.384 115.031 114.554 0.156 0.000 2.898 20 T HA 0.116 4.484 4.350 0.030 0.000 0.301 20 T C -1.640 173.119 174.700 0.099 0.000 1.049 20 T CA -1.230 60.922 62.100 0.088 0.000 1.095 20 T CB 1.342 70.232 68.868 0.037 0.000 0.976 20 T HN 0.079 nan 8.240 nan 0.000 0.539 21 P HA -0.096 nan 4.420 nan 0.000 0.217 21 P C 1.206 178.512 177.300 0.010 0.000 1.148 21 P CA 1.049 64.146 63.100 -0.004 0.000 0.828 21 P CB 0.055 31.736 31.700 -0.030 0.000 0.783 22 E N -0.307 119.910 120.200 0.027 0.000 2.077 22 E HA -0.117 4.251 4.350 0.030 0.000 0.193 22 E C 2.165 178.805 176.600 0.066 0.000 0.989 22 E CA 1.519 57.937 56.400 0.031 0.000 0.800 22 E CB -1.154 28.560 29.700 0.023 0.000 0.746 22 E HN 0.158 nan 8.360 nan 0.000 0.452 23 A N 0.496 123.387 122.820 0.118 0.000 1.969 23 A HA -0.116 4.221 4.320 0.030 0.000 0.218 23 A C 2.191 179.941 177.584 0.278 0.000 1.169 23 A CA 1.031 53.198 52.037 0.215 0.000 0.635 23 A CB -0.564 18.591 19.000 0.259 0.000 0.810 23 A HN 0.192 nan 8.150 nan 0.000 0.445 24 I N -1.072 119.611 120.570 0.189 0.000 2.353 24 I HA -0.200 3.988 4.170 0.030 0.000 0.248 24 I C 2.649 178.762 176.117 -0.006 0.000 1.119 24 I CA 0.933 62.248 61.300 0.024 0.000 1.417 24 I CB -0.304 37.629 38.000 -0.113 0.000 1.078 24 I HN 0.243 nan 8.210 nan 0.000 0.421 25 R N 0.706 121.203 120.500 -0.005 0.000 2.120 25 R HA -0.100 4.258 4.340 0.030 0.000 0.234 25 R C 2.191 178.503 176.300 0.020 0.000 1.123 25 R CA 1.375 57.465 56.100 -0.016 0.000 0.975 25 R CB -0.536 29.753 30.300 -0.018 0.000 0.866 25 R HN 0.432 nan 8.270 nan 0.000 0.446 26 G N 0.127 108.956 108.800 0.048 0.000 2.920 26 G HA2 -0.064 3.914 3.960 0.030 0.000 0.208 26 G HA3 -0.064 3.914 3.960 0.030 0.000 0.208 26 G C 1.255 176.185 174.900 0.049 0.000 1.159 26 G CA -0.082 45.049 45.100 0.051 0.000 0.784 26 G HN 0.139 nan 8.290 nan 0.000 0.535 27 L N -0.218 121.036 121.223 0.052 0.000 2.270 27 L HA 0.175 4.533 4.340 0.030 0.000 0.210 27 L C 0.222 177.075 176.870 -0.027 0.000 1.104 27 L CA 0.299 55.153 54.840 0.022 0.000 0.804 27 L CB 0.192 42.273 42.059 0.038 0.000 0.937 27 L HN -0.057 nan 8.230 nan 0.000 0.450 28 V N -0.183 119.738 119.914 0.011 0.000 2.483 28 V HA 0.310 4.448 4.120 0.030 0.000 0.297 28 V C -1.173 174.942 176.094 0.035 0.000 1.027 28 V CA -0.662 61.638 62.300 -0.000 0.000 0.855 28 V CB 2.173 34.038 31.823 0.070 0.000 0.995 28 V HN -0.037 nan 8.190 nan 0.000 0.424 29 D N 3.557 123.966 120.400 0.014 0.000 2.420 29 D HA 0.257 4.914 4.640 0.030 0.000 0.255 29 D C 0.933 177.246 176.300 0.022 0.000 1.185 29 D CA -0.368 53.650 54.000 0.029 0.000 0.904 29 D CB 1.907 42.712 40.800 0.009 0.000 1.102 29 D HN 0.714 nan 8.370 nan 0.000 0.534 30 Q N 1.916 121.744 119.800 0.045 0.000 2.230 30 Q HA -0.056 4.302 4.340 0.030 0.000 0.202 30 Q C 0.721 176.706 176.000 -0.024 0.000 0.963 30 Q CA 0.775 56.581 55.803 0.004 0.000 0.866 30 Q CB 0.260 28.977 28.738 -0.034 0.000 0.931 30 Q HN 0.237 nan 8.270 nan 0.000 0.452 31 E N 1.928 122.117 120.200 -0.019 0.000 2.072 31 E HA -0.115 4.253 4.350 0.030 0.000 0.191 31 E C 1.590 178.181 176.600 -0.015 0.000 0.985 31 E CA 1.208 57.596 56.400 -0.021 0.000 0.801 31 E CB 0.024 29.717 29.700 -0.012 0.000 0.750 31 E HN 0.502 nan 8.360 nan 0.000 0.452 32 K N -0.698 119.696 120.400 -0.010 0.000 2.323 32 K HA 0.119 4.456 4.320 0.030 0.000 0.197 32 K C 0.750 177.341 176.600 -0.016 0.000 1.043 32 K CA 0.542 56.823 56.287 -0.011 0.000 0.997 32 K CB 0.592 33.087 32.500 -0.008 0.000 0.807 32 K HN 0.198 nan 8.250 nan 0.000 0.497 33 G N 2.007 110.797 108.800 -0.018 0.000 2.291 33 G HA2 -0.225 3.752 3.960 0.030 0.000 0.271 33 G HA3 -0.225 3.752 3.960 0.030 0.000 0.271 33 G C -0.461 174.418 174.900 -0.036 0.000 1.099 33 G CA -0.205 44.881 45.100 -0.023 0.000 0.919 33 G HN 0.103 nan 8.290 nan 0.000 0.496 34 L N -0.682 120.514 121.223 -0.044 0.000 2.381 34 L HA 0.814 5.172 4.340 0.030 0.000 0.268 34 L C 0.198 177.005 176.870 -0.105 0.000 0.997 34 L CA -1.134 53.670 54.840 -0.061 0.000 0.818 34 L CB 2.148 44.183 42.059 -0.039 0.000 1.310 34 L HN 0.106 nan 8.230 nan 0.000 0.416 35 L N 1.736 122.873 121.223 -0.142 0.000 2.410 35 L HA 0.435 4.792 4.340 0.030 0.000 0.270 35 L C -0.829 175.944 176.870 -0.162 0.000 0.983 35 L CA -0.642 54.059 54.840 -0.233 0.000 0.822 35 L CB 2.343 44.156 42.059 -0.410 0.000 1.285 35 L HN 0.476 nan 8.230 nan 0.000 0.409 36 D N 4.188 124.489 120.400 -0.165 0.000 2.343 36 D HA 0.157 4.815 4.640 0.030 0.000 0.255 36 D C -1.725 174.499 176.300 -0.127 0.000 1.187 36 D CA -1.658 52.280 54.000 -0.103 0.000 0.875 36 D CB 1.976 42.741 40.800 -0.058 0.000 1.136 36 D HN 0.219 nan 8.370 nan 0.000 0.469 37 P HA -0.061 nan 4.420 nan 0.000 0.223 37 P C 1.108 178.451 177.300 0.072 0.000 1.144 37 P CA 0.743 63.907 63.100 0.107 0.000 0.783 37 P CB 0.247 31.999 31.700 0.086 0.000 0.771 38 R N 0.000 120.502 120.500 0.002 0.000 2.200 38 R HA -0.095 4.263 4.340 0.030 0.000 0.234 38 R C 2.246 178.497 176.300 -0.081 0.000 1.127 38 R CA 1.196 57.312 56.100 0.026 0.000 0.989 38 R CB -0.988 29.378 30.300 0.111 0.000 0.869 38 R HN 0.366 nan 8.270 nan 0.000 0.459 39 I N -2.807 117.579 120.570 -0.305 0.000 2.614 39 I HA -0.212 3.976 4.170 0.030 0.000 0.258 39 I C 0.959 176.726 176.117 -0.584 0.000 1.189 39 I CA 1.445 62.422 61.300 -0.539 0.000 1.462 39 I CB -0.299 37.105 38.000 -0.995 0.000 1.092 39 I HN 0.018 nan 8.210 nan 0.000 0.442 40 Y N 0.935 121.061 120.300 -0.290 0.000 2.482 40 Y HA 0.453 5.020 4.550 0.028 0.000 0.270 40 Y C 2.262 178.116 175.900 -0.077 0.000 1.152 40 Y CA 0.292 58.220 58.100 -0.286 0.000 1.292 40 Y CB 0.223 38.484 38.460 -0.332 0.000 1.070 40 Y HN 0.258 nan 8.280 nan 0.000 0.528 41 A N -1.017 121.859 122.820 0.093 0.000 2.048 41 A HA 0.091 4.429 4.320 0.030 0.000 0.197 41 A C -0.115 177.535 177.584 0.111 0.000 1.486 41 A CA -0.201 51.902 52.037 0.110 0.000 1.029 41 A CB -0.127 18.945 19.000 0.121 0.000 1.101 41 A HN 0.201 nan 8.150 nan 0.000 0.470 42 D N 0.000 120.472 120.400 0.120 0.000 2.450 42 D HA 0.208 4.866 4.640 0.030 0.000 0.247 42 D C 1.078 177.495 176.300 0.194 0.000 1.162 42 D CA 0.242 54.347 54.000 0.176 0.000 0.879 42 D CB 0.936 41.863 40.800 0.212 0.000 1.163 42 D HN 0.252 nan 8.370 nan 0.000 0.472 43 Q N 2.042 121.960 119.800 0.198 0.000 2.123 43 Q HA -0.136 4.222 4.340 0.030 0.000 0.199 43 Q C 1.778 177.929 176.000 0.253 0.000 0.966 43 Q CA 1.888 57.812 55.803 0.202 0.000 0.845 43 Q CB -0.070 28.757 28.738 0.148 0.000 0.907 43 Q HN 0.561 nan 8.270 nan 0.000 0.439 44 S N -0.583 115.275 115.700 0.263 0.000 2.406 44 S HA -0.041 4.447 4.470 0.030 0.000 0.228 44 S C 1.940 176.656 174.600 0.192 0.000 1.020 44 S CA 0.677 59.038 58.200 0.269 0.000 0.965 44 S CB -0.460 62.955 63.200 0.359 0.000 0.798 44 S HN 0.393 nan 8.310 nan 0.000 0.488 45 L N -0.177 121.106 121.223 0.101 0.000 2.083 45 L HA -0.082 4.276 4.340 0.030 0.000 0.209 45 L C 2.614 179.547 176.870 0.105 0.000 1.083 45 L CA 1.764 56.545 54.840 -0.099 0.000 0.752 45 L CB -0.572 41.361 42.059 -0.210 0.000 0.899 45 L HN 0.348 nan 8.230 nan 0.000 0.433 46 Y N 1.160 121.525 120.300 0.108 0.000 2.145 46 Y HA -0.288 4.284 4.550 0.037 0.000 0.286 46 Y C 2.429 178.412 175.900 0.139 0.000 1.145 46 Y CA 1.857 60.059 58.100 0.171 0.000 1.148 46 Y CB -0.123 38.429 38.460 0.152 0.000 0.981 46 Y HN 0.157 nan 8.280 nan 0.000 0.507 47 E N -0.436 119.809 120.200 0.074 0.000 2.160 47 E HA -0.187 4.180 4.350 0.030 0.000 0.195 47 E C 1.978 178.534 176.600 -0.074 0.000 0.991 47 E CA 1.028 57.416 56.400 -0.021 0.000 0.810 47 E CB -0.155 29.597 29.700 0.087 0.000 0.742 47 E HN 0.352 nan 8.360 nan 0.000 0.466 48 L N 0.849 122.043 121.223 -0.048 0.000 2.217 48 L HA -0.099 4.259 4.340 0.030 0.000 0.211 48 L C 1.918 178.728 176.870 -0.100 0.000 1.107 48 L CA 1.530 56.322 54.840 -0.080 0.000 0.783 48 L CB -0.732 41.262 42.059 -0.108 0.000 0.919 48 L HN 0.207 nan 8.230 nan 0.000 0.442 49 E N -0.193 119.969 120.200 -0.063 0.000 2.106 49 E HA -0.196 4.172 4.350 0.030 0.000 0.192 49 E C 2.326 178.989 176.600 0.106 0.000 0.984 49 E CA 0.751 57.183 56.400 0.053 0.000 0.806 49 E CB -0.037 29.853 29.700 0.316 0.000 0.750 49 E HN 0.420 nan 8.360 nan 0.000 0.458 50 L N 0.821 122.006 121.223 -0.064 0.000 2.131 50 L HA -0.205 4.153 4.340 0.030 0.000 0.210 50 L C 2.618 179.502 176.870 0.023 0.000 1.092 50 L CA 1.216 56.036 54.840 -0.034 0.000 0.759 50 L CB -0.282 41.652 42.059 -0.207 0.000 0.903 50 L HN 0.193 nan 8.230 nan 0.000 0.435 51 E N -0.107 120.075 120.200 -0.028 0.000 2.030 51 E HA -0.116 4.252 4.350 0.030 0.000 0.189 51 E C 2.266 178.848 176.600 -0.031 0.000 0.974 51 E CA 0.378 56.759 56.400 -0.031 0.000 0.807 51 E CB 0.250 29.919 29.700 -0.053 0.000 0.771 51 E HN 0.252 nan 8.360 nan 0.000 0.451 52 R N 0.128 120.579 120.500 -0.082 0.000 2.200 52 R HA 0.063 4.421 4.340 0.030 0.000 0.208 52 R C 2.008 178.227 176.300 -0.136 0.000 1.033 52 R CA 0.430 56.445 56.100 -0.142 0.000 1.000 52 R CB 0.137 30.300 30.300 -0.228 0.000 0.906 52 R HN 0.193 nan 8.270 nan 0.000 0.462 53 V N -0.624 119.225 119.914 -0.108 0.000 2.784 53 V HA 0.033 4.171 4.120 0.030 0.000 0.231 53 V C 1.719 177.697 176.094 -0.193 0.000 1.128 53 V CA 0.710 62.912 62.300 -0.164 0.000 1.178 53 V CB -0.498 31.157 31.823 -0.280 0.000 0.943 53 V HN -0.038 nan 8.190 nan 0.000 0.500 54 F N 1.849 121.757 119.950 -0.071 0.000 2.365 54 F HA 0.076 4.624 4.527 0.034 0.000 0.300 54 F C 2.271 178.120 175.800 0.082 0.000 1.090 54 F CA 1.291 59.259 58.000 -0.054 0.000 1.408 54 F CB -0.729 38.191 39.000 -0.133 0.000 1.060 54 F HN 0.269 nan 8.300 nan 0.000 0.534 55 G N 0.221 109.158 108.800 0.229 0.000 2.744 55 G HA2 -0.082 3.896 3.960 0.030 0.000 0.211 55 G HA3 -0.082 3.896 3.960 0.030 0.000 0.211 55 G C 1.339 176.394 174.900 0.259 0.000 1.143 55 G CA 0.305 45.555 45.100 0.250 0.000 0.788 55 G HN 0.467 nan 8.290 nan 0.000 0.534 56 R N -1.146 119.471 120.500 0.194 0.000 2.504 56 R HA 0.294 4.651 4.340 0.030 0.000 0.396 56 R C -0.394 176.021 176.300 0.192 0.000 0.896 56 R CA -0.244 55.991 56.100 0.226 0.000 1.152 56 R CB 0.082 30.618 30.300 0.394 0.000 1.681 56 R HN 0.068 nan 8.270 nan 0.000 0.537 57 S N 0.627 116.376 115.700 0.082 0.000 2.651 57 S HA 0.371 4.859 4.470 0.030 0.000 0.291 57 S C -1.045 173.405 174.600 -0.249 0.000 1.141 57 S CA -0.637 57.590 58.200 0.045 0.000 1.027 57 S CB 0.789 64.123 63.200 0.223 0.000 1.043 57 S HN 0.247 nan 8.310 nan 0.000 0.530 58 W N 2.366 123.440 121.300 -0.377 0.000 2.546 58 W HA 0.415 5.093 4.660 0.029 0.000 0.323 58 W C -0.626 175.971 176.519 0.131 0.000 1.272 58 W CA -0.325 56.871 57.345 -0.248 0.000 1.404 58 W CB -0.134 28.976 29.460 -0.584 0.000 1.411 58 W HN 0.264 nan 8.180 nan 0.000 0.480 59 L N 5.144 126.555 121.223 0.312 0.000 2.295 59 L HA 0.417 4.775 4.340 0.030 0.000 0.285 59 L C 0.064 177.023 176.870 0.149 0.000 1.035 59 L CA -1.312 53.670 54.840 0.237 0.000 0.806 59 L CB 0.804 42.920 42.059 0.096 0.000 1.214 59 L HN 0.237 nan 8.230 nan 0.000 0.426 60 L N 3.478 124.670 121.223 -0.052 0.000 2.426 60 L HA 0.182 4.539 4.340 0.030 0.000 0.271 60 L C 0.368 177.123 176.870 -0.192 0.000 1.169 60 L CA 0.593 55.156 54.840 -0.462 0.000 0.836 60 L CB 0.607 42.375 42.059 -0.485 0.000 1.112 60 L HN 0.601 nan 8.230 nan 0.000 0.465 61 L N 4.109 125.219 121.223 -0.189 0.000 2.878 61 L HA 0.544 4.902 4.340 0.030 0.000 0.253 61 L C 0.844 177.670 176.870 -0.072 0.000 1.135 61 L CA 0.328 55.113 54.840 -0.091 0.000 0.943 61 L CB 0.160 42.161 42.059 -0.096 0.000 1.307 61 L HN 0.905 nan 8.230 nan 0.000 0.545 62 G N -1.133 107.634 108.800 -0.056 0.000 2.347 62 G HA2 -0.004 3.974 3.960 0.030 0.000 0.224 62 G HA3 -0.004 3.974 3.960 0.030 0.000 0.224 62 G C -1.767 173.207 174.900 0.124 0.000 1.318 62 G CA -0.662 44.406 45.100 -0.053 0.000 1.016 62 G HN 0.001 nan 8.290 nan 0.000 0.469 63 H N 0.488 119.644 119.070 0.144 0.000 2.731 63 H HA 0.505 5.079 4.556 0.029 0.000 0.368 63 H C 1.073 176.395 175.328 -0.010 0.000 1.168 63 H CA -0.074 55.984 56.048 0.018 0.000 1.181 63 H CB 2.305 31.982 29.762 -0.142 0.000 1.743 63 H HN 0.636 nan 8.280 nan 0.000 0.547 64 E N 0.884 120.964 120.200 -0.199 0.000 2.118 64 E HA -0.158 4.210 4.350 0.030 0.000 0.195 64 E C 1.722 178.372 176.600 0.084 0.000 0.992 64 E CA 1.703 58.078 56.400 -0.042 0.000 0.804 64 E CB 0.221 29.848 29.700 -0.121 0.000 0.741 64 E HN 0.612 nan 8.360 nan 0.000 0.458 65 S N -0.324 115.512 115.700 0.226 0.000 2.507 65 S HA -0.143 4.345 4.470 0.030 0.000 0.235 65 S C 1.406 175.969 174.600 -0.061 0.000 0.988 65 S CA 0.817 59.040 58.200 0.039 0.000 0.944 65 S CB -0.440 62.733 63.200 -0.044 0.000 0.762 65 S HN 0.376 nan 8.310 nan 0.000 0.526 66 H N 1.078 120.158 119.070 0.016 0.000 2.423 66 H HA 0.107 4.682 4.556 0.031 0.000 0.297 66 H C 0.990 176.289 175.328 -0.048 0.000 1.075 66 H CA 1.218 57.232 56.048 -0.057 0.000 1.342 66 H CB 0.195 29.892 29.762 -0.108 0.000 1.395 66 H HN 0.497 nan 8.280 nan 0.000 0.530 67 V N -1.445 118.526 119.914 0.096 0.000 2.454 67 V HA 0.248 4.386 4.120 0.030 0.000 0.255 67 V C -2.346 173.775 176.094 0.045 0.000 1.009 67 V CA -1.343 60.993 62.300 0.060 0.000 1.149 67 V CB 1.308 33.175 31.823 0.073 0.000 1.418 67 V HN 0.075 nan 8.190 nan 0.000 0.567 68 P HA 0.145 nan 4.420 nan 0.000 0.227 68 P C 0.316 177.630 177.300 0.023 0.000 1.161 68 P CA 1.109 64.222 63.100 0.022 0.000 0.788 68 P CB 0.699 32.404 31.700 0.008 0.000 0.822 69 E N -0.595 119.621 120.200 0.026 0.000 2.281 69 E HA 0.270 4.638 4.350 0.030 0.000 0.262 69 E C -0.217 176.411 176.600 0.047 0.000 0.933 69 E CA -0.682 55.736 56.400 0.029 0.000 0.809 69 E CB 0.463 30.175 29.700 0.020 0.000 1.242 69 E HN -0.216 nan 8.360 nan 0.000 0.418 70 T N 0.745 115.327 114.554 0.047 0.000 2.871 70 T HA 0.297 4.665 4.350 0.030 0.000 0.296 70 T C 1.082 175.828 174.700 0.077 0.000 0.998 70 T CA 1.282 63.420 62.100 0.063 0.000 1.162 70 T CB 0.027 68.925 68.868 0.049 0.000 0.947 70 T HN 0.743 nan 8.240 nan 0.000 0.536 71 G N 3.456 112.326 108.800 0.117 0.000 2.175 71 G HA2 -0.202 3.776 3.960 0.030 0.000 0.244 71 G HA3 -0.202 3.776 3.960 0.030 0.000 0.244 71 G C -0.163 174.875 174.900 0.229 0.000 0.982 71 G CA -0.370 44.821 45.100 0.153 0.000 0.641 71 G HN 0.684 nan 8.290 nan 0.000 0.527 72 D N 0.845 121.340 120.400 0.159 0.000 2.383 72 D HA 0.548 5.206 4.640 0.030 0.000 0.252 72 D C 0.529 176.944 176.300 0.192 0.000 1.166 72 D CA 0.400 54.459 54.000 0.098 0.000 0.879 72 D CB 0.384 41.201 40.800 0.028 0.000 1.164 72 D HN 0.472 nan 8.370 nan 0.000 0.462 73 F N 0.702 120.712 119.950 0.101 0.000 2.611 73 F HA 0.725 5.269 4.527 0.028 0.000 0.324 73 F C -1.519 174.307 175.800 0.043 0.000 1.061 73 F CA -1.514 56.545 58.000 0.099 0.000 0.954 73 F CB 1.207 40.339 39.000 0.219 0.000 1.301 73 F HN 0.095 nan 8.300 nan 0.000 0.482 74 L N 2.598 123.938 121.223 0.195 0.000 2.482 74 L HA 0.811 5.168 4.340 0.030 0.000 0.269 74 L C -0.911 176.035 176.870 0.127 0.000 0.967 74 L CA -0.666 54.220 54.840 0.077 0.000 0.851 74 L CB 1.525 43.555 42.059 -0.048 0.000 1.242 74 L HN 1.039 nan 8.230 nan 0.000 0.404 75 A N 3.515 126.445 122.820 0.183 0.000 2.396 75 A HA 0.622 4.960 4.320 0.030 0.000 0.279 75 A C 0.168 177.842 177.584 0.151 0.000 1.165 75 A CA 0.526 52.624 52.037 0.101 0.000 0.824 75 A CB 0.213 19.293 19.000 0.133 0.000 1.100 75 A HN 0.805 nan 8.150 nan 0.000 0.516 76 T N 1.296 115.833 114.554 -0.028 0.000 2.618 76 T HA 0.686 5.054 4.350 0.030 0.000 0.286 76 T C -1.556 172.863 174.700 -0.469 0.000 1.027 76 T CA -0.358 61.691 62.100 -0.086 0.000 1.063 76 T CB 0.614 69.469 68.868 -0.022 0.000 1.440 76 T HN 0.457 nan 8.240 nan 0.000 0.505 77 Y N 0.289 120.213 120.300 -0.627 0.000 2.499 77 Y HA 0.673 5.244 4.550 0.034 0.000 0.347 77 Y C -0.037 175.659 175.900 -0.340 0.000 0.987 77 Y CA -0.888 56.855 58.100 -0.595 0.000 1.044 77 Y CB 2.262 40.088 38.460 -1.057 0.000 1.245 77 Y HN 0.419 nan 8.280 nan 0.000 0.461 78 M N 3.098 122.696 119.600 -0.003 0.000 2.006 78 M HA 0.403 4.900 4.480 0.030 0.000 0.314 78 M C 0.557 176.930 176.300 0.121 0.000 0.926 78 M CA -0.028 55.321 55.300 0.080 0.000 0.906 78 M CB 0.936 33.588 32.600 0.087 0.000 1.422 78 M HN 1.017 nan 8.290 nan 0.000 0.397 79 G N 2.389 111.178 108.800 -0.018 0.000 2.595 79 G HA2 -0.258 3.720 3.960 0.030 0.000 0.297 79 G HA3 -0.258 3.720 3.960 0.030 0.000 0.297 79 G C 0.396 175.169 174.900 -0.211 0.000 1.181 79 G CA 0.338 45.242 45.100 -0.326 0.000 0.963 79 G HN 0.683 nan 8.290 nan 0.000 0.541 80 E N 1.349 121.489 120.200 -0.099 0.000 2.526 80 E HA 0.154 4.521 4.350 0.030 0.000 0.208 80 E C -0.579 176.118 176.600 0.162 0.000 0.997 80 E CA -0.179 56.219 56.400 -0.003 0.000 0.961 80 E CB 0.567 30.260 29.700 -0.012 0.000 1.030 80 E HN 0.480 nan 8.360 nan 0.000 0.483 81 D N 3.310 123.795 120.400 0.142 0.000 2.316 81 D HA 0.150 4.808 4.640 0.030 0.000 0.245 81 D C -2.429 173.885 176.300 0.023 0.000 1.171 81 D CA -1.547 52.518 54.000 0.109 0.000 0.856 81 D CB 1.442 42.318 40.800 0.127 0.000 1.090 81 D HN -0.063 nan 8.370 nan 0.000 0.476 82 P HA 0.044 nan 4.420 nan 0.000 0.276 82 P C -0.398 176.701 177.300 -0.335 0.000 1.235 82 P CA -0.389 62.323 63.100 -0.647 0.000 0.772 82 P CB 1.004 32.390 31.700 -0.523 0.000 0.871 83 V N 1.318 121.002 119.914 -0.383 0.000 2.962 83 V HA 0.642 4.780 4.120 0.030 0.000 0.313 83 V C -0.629 175.246 176.094 -0.365 0.000 1.099 83 V CA -1.123 61.013 62.300 -0.274 0.000 0.971 83 V CB 2.247 33.959 31.823 -0.186 0.000 1.028 83 V HN 0.156 nan 8.190 nan 0.000 0.430 84 V N 4.495 124.079 119.914 -0.549 0.000 2.370 84 V HA 0.486 4.624 4.120 0.030 0.000 0.283 84 V C 0.092 175.836 176.094 -0.583 0.000 1.023 84 V CA -0.318 61.596 62.300 -0.643 0.000 0.857 84 V CB 1.345 32.509 31.823 -1.099 0.000 0.985 84 V HN 1.039 nan 8.190 nan 0.000 0.443 85 M N 6.941 126.380 119.600 -0.268 0.000 2.061 85 M HA 0.714 5.212 4.480 0.030 0.000 0.346 85 M C -1.470 174.821 176.300 -0.015 0.000 1.112 85 M CA -0.271 54.941 55.300 -0.147 0.000 1.021 85 M CB 1.244 33.792 32.600 -0.087 0.000 1.530 85 M HN 0.578 nan 8.290 nan 0.000 0.437 86 V N 5.384 125.311 119.914 0.021 0.000 2.760 86 V HA 0.641 4.779 4.120 0.030 0.000 0.309 86 V C -1.197 174.994 176.094 0.162 0.000 1.077 86 V CA -0.777 61.628 62.300 0.175 0.000 0.910 86 V CB 2.262 34.276 31.823 0.319 0.000 1.008 86 V HN 1.004 nan 8.190 nan 0.000 0.424 87 R N 4.819 125.416 120.500 0.161 0.000 2.390 87 R HA 0.534 4.892 4.340 0.030 0.000 0.291 87 R C -0.242 176.137 176.300 0.132 0.000 1.070 87 R CA -0.034 56.138 56.100 0.120 0.000 1.014 87 R CB 0.917 31.272 30.300 0.091 0.000 1.007 87 R HN 0.789 nan 8.270 nan 0.000 0.466 88 Q N 2.541 122.405 119.800 0.106 0.000 2.195 88 Q HA 0.199 4.556 4.340 0.030 0.000 0.250 88 Q C 0.244 176.288 176.000 0.072 0.000 0.988 88 Q CA -0.772 55.092 55.803 0.101 0.000 0.911 88 Q CB 0.981 29.777 28.738 0.097 0.000 1.258 88 Q HN 0.508 nan 8.270 nan 0.000 0.475 89 K N 1.177 121.615 120.400 0.064 0.000 2.209 89 K HA -0.142 4.196 4.320 0.030 0.000 0.204 89 K C 0.575 177.197 176.600 0.037 0.000 1.048 89 K CA 1.344 57.658 56.287 0.045 0.000 0.940 89 K CB 0.003 32.526 32.500 0.039 0.000 0.729 89 K HN 0.652 nan 8.250 nan 0.000 0.451 90 D N -0.289 120.135 120.400 0.039 0.000 2.336 90 D HA -0.009 4.648 4.640 0.030 0.000 0.228 90 D C -0.106 176.211 176.300 0.029 0.000 1.120 90 D CA -0.017 54.002 54.000 0.031 0.000 0.839 90 D CB 0.001 40.818 40.800 0.029 0.000 0.932 90 D HN 0.030 nan 8.370 nan 0.000 0.509 91 K N -0.885 119.536 120.400 0.034 0.000 3.407 91 K HA -0.178 4.160 4.320 0.030 0.000 0.312 91 K C -0.008 176.611 176.600 0.031 0.000 1.302 91 K CA 0.969 57.274 56.287 0.030 0.000 0.931 91 K CB -2.035 30.476 32.500 0.018 0.000 1.257 91 K HN 0.528 nan 8.250 nan 0.000 0.454 92 S N 0.126 115.849 115.700 0.040 0.000 2.713 92 S HA 0.734 5.222 4.470 0.030 0.000 0.283 92 S C 0.218 174.851 174.600 0.056 0.000 1.161 92 S CA -1.021 57.204 58.200 0.042 0.000 0.999 92 S CB 1.727 64.954 63.200 0.044 0.000 1.039 92 S HN 0.233 nan 8.310 nan 0.000 0.548 93 I N 1.127 121.729 120.570 0.054 0.000 2.406 93 I HA 0.447 4.634 4.170 0.030 0.000 0.290 93 I C -0.062 176.095 176.117 0.067 0.000 0.999 93 I CA -0.752 60.584 61.300 0.060 0.000 1.124 93 I CB 1.671 39.695 38.000 0.041 0.000 1.289 93 I HN 0.455 nan 8.210 nan 0.000 0.441 94 K N 5.156 125.608 120.400 0.087 0.000 2.203 94 K HA 0.695 5.033 4.320 0.030 0.000 0.251 94 K C -1.107 175.510 176.600 0.027 0.000 0.944 94 K CA -0.788 55.562 56.287 0.106 0.000 0.829 94 K CB 2.970 35.594 32.500 0.206 0.000 1.125 94 K HN 0.275 nan 8.250 nan 0.000 0.430 95 V N 4.460 124.375 119.914 0.000 0.000 2.419 95 V HA 0.371 4.508 4.120 0.030 0.000 0.287 95 V C -0.910 175.148 176.094 -0.060 0.000 1.017 95 V CA -0.892 61.317 62.300 -0.153 0.000 0.844 95 V CB 0.343 32.051 31.823 -0.192 0.000 1.011 95 V HN 0.652 nan 8.190 nan 0.000 0.429 96 F N 3.338 123.253 119.950 -0.057 0.000 2.556 96 F HA 0.856 5.401 4.527 0.030 0.000 0.327 96 F C -0.680 175.136 175.800 0.027 0.000 1.059 96 F CA -1.865 56.139 58.000 0.006 0.000 0.953 96 F CB 1.202 40.175 39.000 -0.043 0.000 1.227 96 F HN 0.311 nan 8.300 nan 0.000 0.478 97 L N 2.880 124.325 121.223 0.370 0.000 2.462 97 L HA 0.207 4.565 4.340 0.030 0.000 0.272 97 L C 0.456 177.388 176.870 0.103 0.000 1.166 97 L CA 0.332 55.307 54.840 0.225 0.000 0.880 97 L CB -0.233 41.907 42.059 0.136 0.000 1.142 97 L HN 0.766 nan 8.230 nan 0.000 0.473 98 N N 4.977 123.652 118.700 -0.041 0.000 3.210 98 N HA 0.044 4.802 4.740 0.030 0.000 0.314 98 N C -0.967 174.512 175.510 -0.052 0.000 1.291 98 N CA 0.267 53.257 53.050 -0.099 0.000 1.202 98 N CB -0.339 38.027 38.487 -0.203 0.000 1.475 98 N HN 0.739 nan 8.380 nan 0.000 0.554 99 Q N 0.836 120.629 119.800 -0.012 0.000 2.268 99 Q HA 0.201 4.558 4.340 0.030 0.000 0.266 99 Q C -1.348 174.671 176.000 0.032 0.000 1.006 99 Q CA -0.711 55.098 55.803 0.011 0.000 0.824 99 Q CB 1.283 30.029 28.738 0.013 0.000 1.306 99 Q HN 0.353 nan 8.270 nan 0.000 0.424 100 C N 4.295 123.638 119.300 0.073 0.000 2.585 100 C HA 0.323 4.801 4.460 0.030 0.000 0.406 100 C C 1.393 176.482 174.990 0.166 0.000 1.312 100 C CA -0.122 58.998 59.018 0.170 0.000 1.924 100 C CB -0.143 27.731 27.740 0.224 0.000 2.578 100 C HN 1.000 nan 8.230 nan 0.000 0.580 101 R N 2.021 122.697 120.500 0.294 0.000 2.323 101 R HA -0.036 4.322 4.340 0.030 0.000 0.198 101 R C 1.870 178.298 176.300 0.214 0.000 0.988 101 R CA 0.453 56.752 56.100 0.330 0.000 1.041 101 R CB -0.334 30.307 30.300 0.568 0.000 0.926 101 R HN 0.870 nan 8.270 nan 0.000 0.476 102 H N -0.071 118.833 119.070 -0.276 0.000 2.284 102 H HA 0.007 4.581 4.556 0.030 0.000 0.304 102 H C 1.045 176.177 175.328 -0.328 0.000 1.069 102 H CA 1.160 56.813 56.048 -0.658 0.000 1.327 102 H CB 0.540 29.361 29.762 -1.569 0.000 1.387 102 H HN -0.083 nan 8.280 nan 0.000 0.498 103 R N -1.468 118.836 120.500 -0.327 0.000 2.496 103 R HA 0.157 4.515 4.340 0.030 0.000 0.369 103 R C 0.381 176.671 176.300 -0.017 0.000 0.896 103 R CA 0.688 56.632 56.100 -0.261 0.000 1.147 103 R CB 0.808 30.842 30.300 -0.445 0.000 1.697 103 R HN 0.589 nan 8.270 nan 0.000 0.518 104 G N 0.427 109.241 108.800 0.023 0.000 2.195 104 G HA2 -0.280 3.698 3.960 0.030 0.000 0.224 104 G HA3 -0.280 3.698 3.960 0.030 0.000 0.224 104 G C 0.052 174.997 174.900 0.074 0.000 0.990 104 G CA 0.157 45.289 45.100 0.053 0.000 0.639 104 G HN 0.182 nan 8.290 nan 0.000 0.514 105 M N 1.727 121.399 119.600 0.120 0.000 2.245 105 M HA 0.475 4.972 4.480 0.030 0.000 0.344 105 M C 0.865 177.209 176.300 0.074 0.000 1.170 105 M CA -0.746 54.618 55.300 0.107 0.000 1.135 105 M CB 0.305 33.008 32.600 0.172 0.000 1.574 105 M HN 0.293 nan 8.290 nan 0.000 0.452 106 R N 4.272 124.797 120.500 0.041 0.000 2.458 106 R HA 0.075 4.432 4.340 0.030 0.000 0.303 106 R C 0.595 176.916 176.300 0.036 0.000 1.013 106 R CA 0.129 56.239 56.100 0.016 0.000 1.026 106 R CB -0.039 30.265 30.300 0.006 0.000 0.948 106 R HN 0.926 nan 8.270 nan 0.000 0.417 107 I N 2.841 123.413 120.570 0.004 0.000 2.286 107 I HA -0.160 4.028 4.170 0.030 0.000 0.245 107 I C 1.049 177.190 176.117 0.041 0.000 1.104 107 I CA 0.627 61.945 61.300 0.030 0.000 1.397 107 I CB 0.086 38.014 38.000 -0.121 0.000 1.072 107 I HN 0.517 nan 8.210 nan 0.000 0.417 108 C N 2.252 121.512 119.300 -0.067 0.000 2.251 108 C HA 0.370 4.848 4.460 0.030 0.000 0.323 108 C C 1.445 176.432 174.990 -0.004 0.000 1.241 108 C CA -0.588 58.386 59.018 -0.073 0.000 1.601 108 C CB -0.316 27.236 27.740 -0.313 0.000 2.251 108 C HN 0.359 nan 8.230 nan 0.000 0.488 109 R N 2.905 123.441 120.500 0.061 0.000 2.393 109 R HA 0.170 4.527 4.340 0.030 0.000 0.244 109 R C 0.538 176.907 176.300 0.116 0.000 0.920 109 R CA 0.061 56.207 56.100 0.078 0.000 1.076 109 R CB 0.343 30.687 30.300 0.073 0.000 1.119 109 R HN 0.797 nan 8.270 nan 0.000 0.524 110 S N -1.246 114.563 115.700 0.181 0.000 2.638 110 S HA 0.292 4.780 4.470 0.030 0.000 0.302 110 S C 0.043 174.809 174.600 0.276 0.000 1.096 110 S CA -0.966 57.369 58.200 0.224 0.000 0.953 110 S CB 2.153 65.517 63.200 0.274 0.000 1.107 110 S HN -0.184 nan 8.310 nan 0.000 0.503 111 D N 1.215 121.719 120.400 0.173 0.000 2.097 111 D HA 0.282 4.939 4.640 0.030 0.000 0.195 111 D C 0.782 177.144 176.300 0.103 0.000 0.989 111 D CA 1.968 56.039 54.000 0.118 0.000 0.827 111 D CB -0.203 40.610 40.800 0.021 0.000 0.966 111 D HN 0.877 nan 8.370 nan 0.000 0.456 112 A N -1.831 120.978 122.820 -0.018 0.000 2.601 112 A HA 0.687 5.025 4.320 0.030 0.000 0.291 112 A C -0.062 177.119 177.584 -0.673 0.000 1.075 112 A CA 0.011 51.809 52.037 -0.397 0.000 0.671 112 A CB 1.408 20.258 19.000 -0.249 0.000 1.277 112 A HN 0.361 nan 8.150 nan 0.000 0.417 113 G N 0.127 108.236 108.800 -1.152 0.000 2.373 113 G HA2 0.342 4.320 3.960 0.030 0.000 0.250 113 G HA3 0.342 4.320 3.960 0.030 0.000 0.250 113 G C -1.689 172.840 174.900 -0.617 0.000 1.304 113 G CA -0.080 44.608 45.100 -0.686 0.000 0.948 113 G HN 1.110 nan 8.290 nan 0.000 0.474 114 N N 0.428 119.068 118.700 -0.100 0.000 2.314 114 N HA 0.658 5.416 4.740 0.030 0.000 0.294 114 N C -0.603 175.067 175.510 0.267 0.000 1.029 114 N CA 0.212 53.324 53.050 0.103 0.000 0.845 114 N CB 1.999 40.507 38.487 0.036 0.000 1.321 114 N HN 1.111 nan 8.380 nan 0.000 0.481 115 A N 2.848 125.809 122.820 0.234 0.000 2.365 115 A HA 0.440 4.777 4.320 0.030 0.000 0.318 115 A C 0.419 177.930 177.584 -0.122 0.000 1.091 115 A CA -0.563 51.435 52.037 -0.064 0.000 0.763 115 A CB 1.434 20.080 19.000 -0.591 0.000 1.248 115 A HN 0.778 nan 8.150 nan 0.000 0.442 116 K N 0.515 120.827 120.400 -0.146 0.000 2.276 116 K HA 0.426 4.764 4.320 0.030 0.000 0.198 116 K C 0.634 177.148 176.600 -0.142 0.000 1.052 116 K CA 1.202 57.431 56.287 -0.098 0.000 0.984 116 K CB 0.459 32.928 32.500 -0.052 0.000 0.836 116 K HN 0.802 nan 8.250 nan 0.000 0.490 117 A N 0.413 123.086 122.820 -0.245 0.000 2.567 117 A HA 0.718 5.056 4.320 0.030 0.000 0.289 117 A C -1.741 175.589 177.584 -0.423 0.000 1.177 117 A CA -0.716 51.197 52.037 -0.208 0.000 0.694 117 A CB 0.813 19.785 19.000 -0.047 0.000 1.292 117 A HN 0.057 nan 8.150 nan 0.000 0.425 118 F N 0.477 120.498 119.950 0.119 0.000 2.518 118 F HA 0.582 5.126 4.527 0.030 0.000 0.323 118 F C 0.150 176.092 175.800 0.237 0.000 1.129 118 F CA -0.185 57.898 58.000 0.140 0.000 0.920 118 F CB 2.932 42.020 39.000 0.146 0.000 1.160 118 F HN 0.435 nan 8.300 nan 0.000 0.440 119 T N 1.528 116.294 114.554 0.352 0.000 2.841 119 T HA 0.234 4.601 4.350 0.030 0.000 0.283 119 T C -0.884 174.004 174.700 0.314 0.000 1.000 119 T CA -0.598 61.682 62.100 0.300 0.000 0.977 119 T CB 1.529 70.502 68.868 0.175 0.000 0.979 119 T HN 0.720 nan 8.240 nan 0.000 0.446 120 C N 3.573 123.093 119.300 0.367 0.000 2.576 120 C HA 0.331 4.809 4.460 0.030 0.000 0.401 120 C C 2.124 177.255 174.990 0.236 0.000 1.314 120 C CA -0.030 59.181 59.018 0.322 0.000 1.855 120 C CB -0.853 27.129 27.740 0.403 0.000 2.537 120 C HN 1.070 nan 8.230 nan 0.000 0.578 121 S N 4.074 119.879 115.700 0.175 0.000 2.481 121 S HA -0.119 4.369 4.470 0.030 0.000 0.231 121 S C 1.440 176.112 174.600 0.120 0.000 0.996 121 S CA 0.789 59.061 58.200 0.119 0.000 0.942 121 S CB -0.437 62.801 63.200 0.062 0.000 0.768 121 S HN 0.945 nan 8.310 nan 0.000 0.520 122 Y N 1.440 121.723 120.300 -0.027 0.000 2.138 122 Y HA -0.039 4.530 4.550 0.032 0.000 0.286 122 Y C 1.976 177.654 175.900 -0.369 0.000 1.115 122 Y CA 1.326 59.288 58.100 -0.230 0.000 1.105 122 Y CB 0.221 38.542 38.460 -0.231 0.000 1.004 122 Y HN 0.395 nan 8.280 nan 0.000 0.494 123 H N -1.811 117.397 119.070 0.230 0.000 3.058 123 H HA 0.284 4.857 4.556 0.030 0.000 0.266 123 H C 1.008 176.475 175.328 0.232 0.000 1.135 123 H CA 0.462 56.597 56.048 0.145 0.000 1.174 123 H CB 1.248 31.011 29.762 0.001 0.000 1.581 123 H HN 0.497 nan 8.280 nan 0.000 0.553 124 G N 0.114 109.108 108.800 0.323 0.000 2.157 124 G HA2 -0.274 3.704 3.960 0.030 0.000 0.248 124 G HA3 -0.274 3.704 3.960 0.030 0.000 0.248 124 G C -0.379 174.710 174.900 0.315 0.000 0.979 124 G CA -0.313 44.953 45.100 0.278 0.000 0.650 124 G HN 0.199 nan 8.290 nan 0.000 0.529 125 W N 1.262 122.600 121.300 0.062 0.000 2.443 125 W HA 0.517 5.196 4.660 0.032 0.000 0.335 125 W C 0.686 177.090 176.519 -0.192 0.000 1.382 125 W CA 0.198 57.489 57.345 -0.090 0.000 1.305 125 W CB -0.014 29.424 29.460 -0.036 0.000 1.283 125 W HN 0.709 nan 8.180 nan 0.000 0.567 126 A N 5.167 127.864 122.820 -0.205 0.000 2.324 126 A HA 0.827 5.165 4.320 0.030 0.000 0.330 126 A C -1.748 175.564 177.584 -0.453 0.000 1.165 126 A CA -0.535 51.398 52.037 -0.174 0.000 0.813 126 A CB 0.784 19.744 19.000 -0.068 0.000 1.197 126 A HN 0.477 nan 8.150 nan 0.000 0.484 127 Y N 0.531 120.897 120.300 0.109 0.000 2.499 127 Y HA 0.441 5.009 4.550 0.030 0.000 0.347 127 Y C 0.075 176.035 175.900 0.101 0.000 0.987 127 Y CA -1.082 57.064 58.100 0.077 0.000 1.044 127 Y CB 1.673 40.172 38.460 0.065 0.000 1.245 127 Y HN 0.855 nan 8.280 nan 0.000 0.461 128 D N 0.874 121.390 120.400 0.193 0.000 2.383 128 D HA 0.108 4.766 4.640 0.030 0.000 0.248 128 D C 1.125 177.591 176.300 0.277 0.000 1.170 128 D CA -0.519 53.576 54.000 0.158 0.000 0.977 128 D CB 0.690 41.538 40.800 0.079 0.000 1.120 128 D HN 0.634 nan 8.370 nan 0.000 0.481 129 I N -3.345 117.377 120.570 0.254 0.000 2.850 129 I HA -0.057 4.131 4.170 0.030 0.000 0.266 129 I C 1.688 178.063 176.117 0.430 0.000 1.257 129 I CA 1.127 62.694 61.300 0.445 0.000 1.465 129 I CB -0.464 37.698 38.000 0.270 0.000 1.091 129 I HN 0.338 nan 8.210 nan 0.000 0.467 130 A N 1.229 124.186 122.820 0.229 0.000 2.169 130 A HA 0.402 4.739 4.320 0.030 0.000 0.212 130 A C 2.049 179.624 177.584 -0.014 0.000 1.153 130 A CA 0.749 52.883 52.037 0.161 0.000 0.756 130 A CB -0.691 18.366 19.000 0.095 0.000 0.813 130 A HN 0.831 nan 8.150 nan 0.000 0.471 131 G N -0.906 107.733 108.800 -0.268 0.000 2.176 131 G HA2 -0.229 3.749 3.960 0.030 0.000 0.232 131 G HA3 -0.229 3.749 3.960 0.030 0.000 0.232 131 G C 0.200 174.906 174.900 -0.322 0.000 0.986 131 G CA 0.292 44.822 45.100 -0.950 0.000 0.643 131 G HN 0.536 nan 8.290 nan 0.000 0.522 132 K N -0.034 120.326 120.400 -0.066 0.000 2.326 132 K HA 0.472 4.810 4.320 0.030 0.000 0.275 132 K C 0.179 176.851 176.600 0.120 0.000 1.018 132 K CA -0.706 55.596 56.287 0.024 0.000 0.962 132 K CB 1.235 33.732 32.500 -0.005 0.000 0.953 132 K HN 0.158 nan 8.250 nan 0.000 0.475 133 L N 5.043 126.308 121.223 0.071 0.000 2.325 133 L HA 0.014 4.372 4.340 0.030 0.000 0.284 133 L C 0.550 177.285 176.870 -0.224 0.000 1.089 133 L CA 0.303 55.033 54.840 -0.184 0.000 0.836 133 L CB 0.889 42.836 42.059 -0.187 0.000 1.184 133 L HN 0.600 nan 8.230 nan 0.000 0.444 134 V N 1.616 121.384 119.914 -0.244 0.000 3.263 134 V HA 0.373 4.511 4.120 0.030 0.000 0.248 134 V C 0.613 176.579 176.094 -0.214 0.000 1.145 134 V CA 0.114 62.307 62.300 -0.178 0.000 1.107 134 V CB -0.288 31.474 31.823 -0.102 0.000 0.797 134 V HN 0.831 nan 8.190 nan 0.000 0.467 135 N N 0.050 118.580 118.700 -0.283 0.000 2.336 135 N HA 0.449 5.207 4.740 0.030 0.000 0.290 135 N C -1.968 173.312 175.510 -0.384 0.000 1.058 135 N CA -0.098 52.790 53.050 -0.270 0.000 0.865 135 N CB 3.023 41.404 38.487 -0.176 0.000 1.581 135 N HN 0.069 nan 8.380 nan 0.000 0.480 136 V N 4.250 123.918 119.914 -0.409 0.000 2.407 136 V HA 0.429 4.566 4.120 0.030 0.000 0.291 136 V C -2.185 173.775 176.094 -0.223 0.000 1.018 136 V CA -1.661 60.328 62.300 -0.519 0.000 0.842 136 V CB 1.632 32.949 31.823 -0.843 0.000 0.996 136 V HN 0.575 nan 8.190 nan 0.000 0.426 137 P HA 0.265 nan 4.420 nan 0.000 0.267 137 P C -0.132 177.231 177.300 0.105 0.000 1.205 137 P CA 0.141 63.201 63.100 -0.067 0.000 0.765 137 P CB -0.070 31.679 31.700 0.080 0.000 0.828 138 F N -0.014 119.956 119.950 0.034 0.000 3.074 138 F HA -0.227 4.318 4.527 0.029 0.000 0.287 138 F C 1.537 177.395 175.800 0.096 0.000 0.932 138 F CA 0.726 58.754 58.000 0.046 0.000 0.995 138 F CB -1.933 37.090 39.000 0.037 0.000 0.966 138 F HN 0.422 nan 8.300 nan 0.000 0.721 139 E N 0.959 121.257 120.200 0.163 0.000 2.107 139 E HA -0.214 4.154 4.350 0.030 0.000 0.191 139 E C 2.259 178.976 176.600 0.195 0.000 0.982 139 E CA 1.344 57.861 56.400 0.195 0.000 0.809 139 E CB 0.057 29.743 29.700 -0.024 0.000 0.756 139 E HN 0.622 nan 8.360 nan 0.000 0.459 140 K N 0.301 120.768 120.400 0.112 0.000 2.097 140 K HA -0.193 4.145 4.320 0.030 0.000 0.206 140 K C 1.619 178.276 176.600 0.096 0.000 1.049 140 K CA 1.744 58.084 56.287 0.088 0.000 0.933 140 K CB 0.156 32.686 32.500 0.050 0.000 0.717 140 K HN 0.000 nan 8.250 nan 0.000 0.442 141 E N -0.462 119.812 120.200 0.123 0.000 2.140 141 E HA 0.036 4.403 4.350 0.030 0.000 0.191 141 E C 1.517 178.127 176.600 0.018 0.000 0.973 141 E CA 1.033 57.484 56.400 0.085 0.000 0.829 141 E CB 0.197 29.977 29.700 0.133 0.000 0.781 141 E HN 0.384 nan 8.360 nan 0.000 0.466 142 A N -0.520 122.307 122.820 0.013 0.000 2.063 142 A HA 0.271 4.609 4.320 0.030 0.000 0.211 142 A C 0.366 177.692 177.584 -0.429 0.000 1.177 142 A CA 0.207 52.115 52.037 -0.215 0.000 0.759 142 A CB 0.150 18.983 19.000 -0.277 0.000 0.857 142 A HN 0.093 nan 8.150 nan 0.000 0.468 154 D N 4.919 124.975 120.400 -0.574 0.000 2.757 154 D HA 0.378 5.036 4.640 0.030 0.000 0.249 154 D C 0.249 176.157 176.300 -0.652 0.000 1.168 154 D CA -0.464 53.224 54.000 -0.520 0.000 0.870 154 D CB 2.001 42.678 40.800 -0.205 0.000 1.411 154 D HN 0.578 nan 8.370 nan 0.000 0.525 155 K N 2.005 122.018 120.400 -0.645 0.000 2.280 155 K HA -0.066 4.272 4.320 0.030 0.000 0.202 155 K C 1.559 178.023 176.600 -0.226 0.000 1.047 155 K CA 0.936 56.937 56.287 -0.476 0.000 0.942 155 K CB 0.071 32.342 32.500 -0.382 0.000 0.739 155 K HN 0.457 nan 8.250 nan 0.000 0.457 156 A N 1.324 124.027 122.820 -0.195 0.000 2.067 156 A HA -0.142 4.196 4.320 0.030 0.000 0.219 156 A C 1.442 178.948 177.584 -0.130 0.000 1.158 156 A CA 1.195 53.154 52.037 -0.130 0.000 0.661 156 A CB -0.089 18.842 19.000 -0.116 0.000 0.801 156 A HN 0.294 nan 8.150 nan 0.000 0.452 157 E N -2.731 117.358 120.200 -0.184 0.000 2.481 157 E HA 0.024 4.392 4.350 0.030 0.000 0.198 157 E C 0.068 176.385 176.600 -0.472 0.000 1.027 157 E CA -0.139 56.064 56.400 -0.329 0.000 0.900 157 E CB 0.124 29.567 29.700 -0.428 0.000 0.993 157 E HN 0.847 nan 8.360 nan 0.000 0.482 158 W N 0.937 122.203 121.300 -0.056 0.000 2.818 158 W HA 0.321 4.998 4.660 0.029 0.000 0.403 158 W C 0.835 177.473 176.519 0.200 0.000 0.991 158 W CA -0.647 56.755 57.345 0.095 0.000 1.925 158 W CB 0.861 30.403 29.460 0.136 0.000 1.166 158 W HN -0.079 nan 8.180 nan 0.000 0.605 159 G N 2.018 110.966 108.800 0.245 0.000 2.572 159 G HA2 0.384 4.362 3.960 0.030 0.000 0.261 159 G HA3 0.384 4.362 3.960 0.030 0.000 0.261 159 G C -2.150 172.836 174.900 0.143 0.000 1.197 159 G CA -0.996 44.254 45.100 0.250 0.000 0.870 159 G HN -0.270 nan 8.290 nan 0.000 0.548 160 P HA 0.060 nan 4.420 nan 0.000 0.269 160 P C -0.020 177.323 177.300 0.071 0.000 1.215 160 P CA -0.561 62.561 63.100 0.036 0.000 0.780 160 P CB 0.928 32.613 31.700 -0.025 0.000 0.898 161 L N 2.829 124.101 121.223 0.081 0.000 2.559 161 L HA -0.015 4.343 4.340 0.030 0.000 0.274 161 L C 0.518 177.571 176.870 0.304 0.000 1.205 161 L CA 0.842 55.745 54.840 0.104 0.000 0.907 161 L CB -0.303 41.725 42.059 -0.052 0.000 1.153 161 L HN 0.268 nan 8.230 nan 0.000 0.490 162 Q N 3.880 123.842 119.800 0.270 0.000 2.260 162 Q HA 0.667 5.025 4.340 0.030 0.000 0.238 162 Q C -0.557 175.637 176.000 0.324 0.000 0.948 162 Q CA -0.228 55.747 55.803 0.287 0.000 0.895 162 Q CB 1.654 30.491 28.738 0.165 0.000 1.218 162 Q HN 0.832 nan 8.270 nan 0.000 0.470 163 A N 1.624 124.501 122.820 0.094 0.000 2.356 163 A HA 0.614 4.952 4.320 0.030 0.000 0.323 163 A C -0.547 176.982 177.584 -0.092 0.000 1.119 163 A CA -0.760 51.182 52.037 -0.157 0.000 0.790 163 A CB 1.003 19.565 19.000 -0.731 0.000 1.273 163 A HN 0.658 nan 8.150 nan 0.000 0.452 164 R N 0.158 120.586 120.500 -0.120 0.000 2.537 164 R HA 0.417 4.775 4.340 0.030 0.000 0.280 164 R C -0.950 175.407 176.300 0.095 0.000 1.058 164 R CA 0.022 56.118 56.100 -0.006 0.000 1.057 164 R CB 0.555 30.838 30.300 -0.029 0.000 0.973 164 R HN 0.401 nan 8.270 nan 0.000 0.438 165 V N 1.708 121.731 119.914 0.182 0.000 2.540 165 V HA 0.744 4.881 4.120 0.030 0.000 0.302 165 V C -0.323 175.895 176.094 0.207 0.000 1.035 165 V CA -0.866 61.561 62.300 0.211 0.000 0.873 165 V CB 1.696 33.577 31.823 0.096 0.000 0.992 165 V HN 0.928 nan 8.190 nan 0.000 0.428 166 A N 2.883 125.816 122.820 0.188 0.000 2.486 166 A HA 0.873 5.211 4.320 0.030 0.000 0.300 166 A C -0.368 177.246 177.584 0.049 0.000 1.048 166 A CA -0.566 51.469 52.037 -0.003 0.000 0.696 166 A CB 1.942 20.751 19.000 -0.318 0.000 1.278 166 A HN 0.686 nan 8.150 nan 0.000 0.405 167 T N 1.109 115.681 114.554 0.030 0.000 2.859 167 T HA 0.518 4.886 4.350 0.030 0.000 0.281 167 T C -1.251 173.506 174.700 0.096 0.000 1.005 167 T CA 0.077 62.218 62.100 0.069 0.000 1.025 167 T CB 0.836 69.702 68.868 -0.003 0.000 0.977 167 T HN 0.506 nan 8.240 nan 0.000 0.458 168 Y N 2.443 122.756 120.300 0.022 0.000 2.646 168 Y HA 0.336 4.903 4.550 0.029 0.000 0.334 168 Y C 0.125 176.015 175.900 -0.016 0.000 1.004 168 Y CA -0.838 57.251 58.100 -0.018 0.000 1.301 168 Y CB 0.198 38.634 38.460 -0.039 0.000 1.093 168 Y HN 0.758 nan 8.280 nan 0.000 0.530 169 K N 4.309 124.483 120.400 -0.377 0.000 3.419 169 K HA -0.262 4.076 4.320 0.030 0.000 0.272 169 K C 0.934 177.428 176.600 -0.177 0.000 0.973 169 K CA 1.015 57.111 56.287 -0.317 0.000 0.749 169 K CB -1.443 30.783 32.500 -0.457 0.000 1.403 169 K HN 1.184 nan 8.250 nan 0.000 0.456 170 G N -0.578 108.080 108.800 -0.236 0.000 2.611 170 G HA2 -0.293 3.685 3.960 0.030 0.000 0.208 170 G HA3 -0.293 3.685 3.960 0.030 0.000 0.208 170 G C 0.140 174.626 174.900 -0.689 0.000 1.201 170 G CA -0.125 44.622 45.100 -0.588 0.000 0.739 170 G HN 0.203 nan 8.290 nan 0.000 0.528 171 L N 1.837 122.922 121.223 -0.229 0.000 2.453 171 L HA 0.513 4.871 4.340 0.030 0.000 0.272 171 L C 0.371 177.244 176.870 0.006 0.000 1.182 171 L CA -0.446 54.361 54.840 -0.055 0.000 0.858 171 L CB 1.291 43.428 42.059 0.130 0.000 1.120 171 L HN 0.099 nan 8.230 nan 0.000 0.474 172 V N 3.904 123.763 119.914 -0.092 0.000 2.417 172 V HA 0.434 4.572 4.120 0.030 0.000 0.291 172 V C -0.292 175.727 176.094 -0.125 0.000 1.024 172 V CA -0.354 61.933 62.300 -0.022 0.000 0.861 172 V CB 1.397 33.202 31.823 -0.030 0.000 0.985 172 V HN 0.376 nan 8.190 nan 0.000 0.436 173 F N 2.357 122.349 119.950 0.071 0.000 2.556 173 F HA 0.883 5.428 4.527 0.030 0.000 0.327 173 F C 0.403 176.354 175.800 0.252 0.000 1.059 173 F CA -0.496 57.600 58.000 0.160 0.000 0.953 173 F CB 2.139 41.237 39.000 0.163 0.000 1.227 173 F HN 0.577 nan 8.300 nan 0.000 0.478 174 A N 2.017 125.074 122.820 0.394 0.000 2.515 174 A HA 0.770 5.108 4.320 0.030 0.000 0.296 174 A C -1.621 175.783 177.584 -0.300 0.000 1.094 174 A CA -0.608 51.467 52.037 0.064 0.000 0.718 174 A CB 1.983 20.859 19.000 -0.207 0.000 1.307 174 A HN 0.655 nan 8.150 nan 0.000 0.408 175 N N -0.013 118.258 118.700 -0.714 0.000 2.452 175 N HA 0.217 4.975 4.740 0.030 0.000 0.277 175 N C -0.492 174.640 175.510 -0.631 0.000 1.078 175 N CA -0.537 51.967 53.050 -0.910 0.000 0.947 175 N CB 1.037 38.481 38.487 -1.738 0.000 1.655 175 N HN 0.675 nan 8.380 nan 0.000 0.490 176 W N 0.464 121.618 121.300 -0.243 0.000 2.443 176 W HA 0.097 4.773 4.660 0.028 0.000 0.296 176 W C 0.671 177.109 176.519 -0.135 0.000 1.202 176 W CA -0.070 57.191 57.345 -0.141 0.000 1.312 176 W CB 0.134 29.548 29.460 -0.077 0.000 1.120 176 W HN 0.449 nan 8.180 nan 0.000 0.536 177 D N 0.763 121.205 120.400 0.070 0.000 2.358 177 D HA 0.004 4.662 4.640 0.030 0.000 0.258 177 D C 1.277 177.542 176.300 -0.059 0.000 1.223 177 D CA 0.090 54.124 54.000 0.057 0.000 0.886 177 D CB 1.514 42.414 40.800 0.166 0.000 1.120 177 D HN 0.022 nan 8.370 nan 0.000 0.482 178 V N 1.922 121.831 119.914 -0.008 0.000 3.380 178 V HA -0.057 4.081 4.120 0.030 0.000 0.268 178 V C 1.316 177.380 176.094 -0.051 0.000 1.168 178 V CA 0.868 63.150 62.300 -0.029 0.000 1.156 178 V CB -0.182 31.645 31.823 0.006 0.000 0.785 178 V HN 0.373 nan 8.190 nan 0.000 0.487 179 Q N 0.909 120.681 119.800 -0.046 0.000 2.356 179 Q HA 0.474 4.832 4.340 0.030 0.000 0.205 179 Q C 1.075 176.826 176.000 -0.414 0.000 0.901 179 Q CA 0.712 56.471 55.803 -0.072 0.000 0.938 179 Q CB 0.550 29.357 28.738 0.114 0.000 1.081 179 Q HN 0.762 nan 8.270 nan 0.000 0.517 180 A N 3.326 125.785 122.820 -0.602 0.000 2.371 180 A HA 0.435 4.772 4.320 0.030 0.000 0.257 180 A C -2.059 175.167 177.584 -0.596 0.000 1.089 180 A CA -1.106 50.228 52.037 -1.171 0.000 0.794 180 A CB -0.188 18.368 19.000 -0.739 0.000 1.029 180 A HN -0.047 nan 8.150 nan 0.000 0.488 181 P HA 0.114 nan 4.420 nan 0.000 0.268 181 P C -0.584 176.806 177.300 0.150 0.000 1.208 181 P CA -0.069 62.926 63.100 -0.174 0.000 0.777 181 P CB 0.227 31.811 31.700 -0.193 0.000 0.875 182 D N 1.015 121.471 120.400 0.093 0.000 2.364 182 D HA -0.085 4.573 4.640 0.030 0.000 0.236 182 D C 1.283 177.482 176.300 -0.170 0.000 1.221 182 D CA -0.459 53.590 54.000 0.081 0.000 0.891 182 D CB 0.186 40.973 40.800 -0.023 0.000 1.190 182 D HN 0.122 nan 8.370 nan 0.000 0.449 183 L N 0.211 120.983 121.223 -0.752 0.000 2.012 183 L HA -0.176 4.182 4.340 0.030 0.000 0.210 183 L C 2.024 178.584 176.870 -0.517 0.000 1.073 183 L CA 1.775 55.912 54.840 -1.173 0.000 0.748 183 L CB -0.743 40.442 42.059 -1.456 0.000 0.891 183 L HN 0.469 nan 8.230 nan 0.000 0.431 184 E N -0.701 119.299 120.200 -0.334 0.000 2.085 184 E HA -0.206 4.162 4.350 0.030 0.000 0.194 184 E C 2.032 178.558 176.600 -0.125 0.000 0.994 184 E CA 2.013 58.294 56.400 -0.197 0.000 0.801 184 E CB -0.493 29.147 29.700 -0.101 0.000 0.743 184 E HN 0.594 nan 8.360 nan 0.000 0.453 185 T N 0.638 115.141 114.554 -0.085 0.000 2.737 185 T HA -0.171 4.197 4.350 0.030 0.000 0.265 185 T C 1.760 176.479 174.700 0.033 0.000 1.038 185 T CA 1.227 63.300 62.100 -0.044 0.000 1.144 185 T CB -0.612 68.214 68.868 -0.070 0.000 0.866 185 T HN 0.237 nan 8.240 nan 0.000 0.434 186 Y N 1.944 122.224 120.300 -0.033 0.000 2.193 186 Y HA -0.156 4.412 4.550 0.029 0.000 0.285 186 Y C 1.943 178.015 175.900 0.285 0.000 1.166 186 Y CA 1.249 59.481 58.100 0.221 0.000 1.181 186 Y CB -0.473 38.126 38.460 0.232 0.000 0.976 186 Y HN 0.142 nan 8.280 nan 0.000 0.520 187 L N -0.971 120.285 121.223 0.055 0.000 2.095 187 L HA 0.076 4.434 4.340 0.030 0.000 0.204 187 L C 2.103 178.972 176.870 -0.002 0.000 1.080 187 L CA 0.584 55.323 54.840 -0.167 0.000 0.759 187 L CB -1.349 40.491 42.059 -0.365 0.000 0.914 187 L HN 0.490 nan 8.230 nan 0.000 0.439 188 G N 1.701 110.520 108.800 0.032 0.000 2.611 188 G HA2 -0.416 3.561 3.960 0.030 0.000 0.301 188 G HA3 -0.416 3.561 3.960 0.030 0.000 0.301 188 G C 0.373 175.335 174.900 0.103 0.000 1.233 188 G CA 0.494 45.651 45.100 0.095 0.000 0.993 188 G HN 0.543 nan 8.290 nan 0.000 0.553 189 D N 1.452 121.975 120.400 0.205 0.000 2.338 189 D HA 0.407 5.065 4.640 0.030 0.000 0.239 189 D C 1.940 178.364 176.300 0.207 0.000 1.095 189 D CA 1.482 55.606 54.000 0.206 0.000 0.888 189 D CB -0.469 40.502 40.800 0.285 0.000 0.899 189 D HN 0.944 nan 8.370 nan 0.000 0.525 190 A N 0.728 123.703 122.820 0.258 0.000 2.016 190 A HA -0.036 4.301 4.320 0.030 0.000 0.217 190 A C 2.252 179.875 177.584 0.065 0.000 1.162 190 A CA 0.308 52.484 52.037 0.232 0.000 0.662 190 A CB -0.343 18.785 19.000 0.214 0.000 0.812 190 A HN 0.112 nan 8.150 nan 0.000 0.450 191 R N -0.061 120.415 120.500 -0.041 0.000 2.113 191 R HA -0.158 4.200 4.340 0.030 0.000 0.244 191 R C -0.733 175.563 176.300 -0.006 0.000 1.142 191 R CA 2.076 58.134 56.100 -0.070 0.000 0.953 191 R CB -1.582 28.675 30.300 -0.071 0.000 0.860 191 R HN 0.373 nan 8.270 nan 0.000 0.438 192 P HA -0.189 nan 4.420 nan 0.000 0.216 192 P C 0.622 177.690 177.300 -0.387 0.000 1.153 192 P CA 1.518 64.417 63.100 -0.336 0.000 0.858 192 P CB -0.073 31.263 31.700 -0.606 0.000 0.789 193 Y N -2.069 118.114 120.300 -0.195 0.000 2.395 193 Y HA 0.023 4.591 4.550 0.030 0.000 0.293 193 Y C 2.443 178.361 175.900 0.029 0.000 1.123 193 Y CA 0.666 58.663 58.100 -0.173 0.000 1.227 193 Y CB -0.857 37.453 38.460 -0.250 0.000 1.012 193 Y HN -0.115 nan 8.280 nan 0.000 0.552 194 M N -0.427 119.314 119.600 0.234 0.000 2.156 194 M HA -0.171 4.327 4.480 0.030 0.000 0.264 194 M C 1.232 177.635 176.300 0.172 0.000 1.067 194 M CA 1.384 56.850 55.300 0.276 0.000 1.131 194 M CB -0.215 32.551 32.600 0.278 0.000 1.368 194 M HN 0.064 nan 8.290 nan 0.000 0.416 195 D N 0.379 120.853 120.400 0.123 0.000 2.265 195 D HA -0.111 4.547 4.640 0.030 0.000 0.208 195 D C 2.059 178.357 176.300 -0.003 0.000 0.977 195 D CA 0.980 55.013 54.000 0.055 0.000 0.871 195 D CB -0.308 40.504 40.800 0.020 0.000 0.925 195 D HN 0.141 nan 8.370 nan 0.000 0.485 196 V N 0.801 120.714 119.914 -0.001 0.000 2.324 196 V HA -0.257 3.881 4.120 0.030 0.000 0.250 196 V C 2.303 178.465 176.094 0.113 0.000 1.060 196 V CA 1.690 63.998 62.300 0.013 0.000 1.042 196 V CB -0.340 31.525 31.823 0.070 0.000 0.650 196 V HN 0.283 nan 8.190 nan 0.000 0.450 197 M N -1.464 118.233 119.600 0.162 0.000 2.429 197 M HA 0.086 4.583 4.480 0.030 0.000 0.265 197 M C 1.878 178.224 176.300 0.077 0.000 1.120 197 M CA 1.466 56.877 55.300 0.185 0.000 1.173 197 M CB 0.218 32.898 32.600 0.134 0.000 1.343 197 M HN 0.220 nan 8.290 nan 0.000 0.464 198 L N -0.624 120.622 121.223 0.038 0.000 2.307 198 L HA 0.041 4.399 4.340 0.030 0.000 0.211 198 L C 0.546 177.401 176.870 -0.024 0.000 1.099 198 L CA 0.511 55.355 54.840 0.007 0.000 0.816 198 L CB -0.017 42.047 42.059 0.008 0.000 0.952 198 L HN 0.183 nan 8.230 nan 0.000 0.455 199 D N -0.516 119.865 120.400 -0.032 0.000 2.892 199 D HA 0.109 4.767 4.640 0.030 0.000 0.291 199 D C 1.415 177.675 176.300 -0.066 0.000 1.341 199 D CA 0.022 53.989 54.000 -0.055 0.000 0.844 199 D CB 0.334 41.105 40.800 -0.047 0.000 1.093 199 D HN -0.028 nan 8.370 nan 0.000 0.480 200 R N -0.886 119.573 120.500 -0.069 0.000 2.200 200 R HA 0.139 4.497 4.340 0.030 0.000 0.208 200 R C 0.190 176.439 176.300 -0.085 0.000 1.033 200 R CA 0.723 56.759 56.100 -0.107 0.000 1.000 200 R CB 0.407 30.634 30.300 -0.122 0.000 0.906 200 R HN 0.140 nan 8.270 nan 0.000 0.462 201 T N -1.014 113.509 114.554 -0.052 0.000 2.894 201 T HA 0.202 4.569 4.350 0.030 0.000 0.309 201 T C -2.387 172.291 174.700 -0.037 0.000 1.208 201 T CA -1.444 60.633 62.100 -0.038 0.000 1.016 201 T CB 2.428 71.290 68.868 -0.011 0.000 1.192 201 T HN -0.200 nan 8.240 nan 0.000 0.491 202 P HA 0.033 nan 4.420 nan 0.000 0.226 202 P C 1.308 178.591 177.300 -0.028 0.000 1.153 202 P CA 0.540 63.618 63.100 -0.036 0.000 0.777 202 P CB -0.169 31.511 31.700 -0.033 0.000 0.794 203 A N -0.191 122.618 122.820 -0.018 0.000 2.014 203 A HA 0.361 4.699 4.320 0.030 0.000 0.218 203 A C 1.320 178.899 177.584 -0.008 0.000 1.163 203 A CA 1.222 53.253 52.037 -0.010 0.000 0.652 203 A CB -1.236 17.762 19.000 -0.002 0.000 0.808 203 A HN 0.416 nan 8.150 nan 0.000 0.449 204 G N -1.688 107.106 108.800 -0.010 0.000 2.698 204 G HA2 0.100 4.078 3.960 0.030 0.000 0.225 204 G HA3 0.100 4.078 3.960 0.030 0.000 0.225 204 G C 0.005 174.913 174.900 0.014 0.000 1.345 204 G CA -0.027 45.072 45.100 -0.002 0.000 0.871 204 G HN 1.473 nan 8.290 nan 0.000 0.540 205 T N -2.748 111.835 114.554 0.048 0.000 2.902 205 T HA 0.733 5.101 4.350 0.030 0.000 0.283 205 T C -0.142 174.543 174.700 -0.025 0.000 1.009 205 T CA -0.075 62.040 62.100 0.025 0.000 1.051 205 T CB 2.110 71.013 68.868 0.058 0.000 0.999 205 T HN 1.950 nan 8.240 nan 0.000 0.474 206 V N 1.224 121.036 119.914 -0.169 0.000 2.769 206 V HA 0.789 4.927 4.120 0.030 0.000 0.312 206 V C -0.090 175.740 176.094 -0.439 0.000 1.061 206 V CA -0.948 61.170 62.300 -0.303 0.000 0.931 206 V CB 1.563 33.299 31.823 -0.146 0.000 1.010 206 V HN 1.384 nan 8.190 nan 0.000 0.433 207 A N 6.503 128.960 122.820 -0.605 0.000 2.331 207 A HA 0.648 4.986 4.320 0.030 0.000 0.283 207 A C -0.098 177.375 177.584 -0.185 0.000 1.142 207 A CA -0.463 51.339 52.037 -0.391 0.000 0.812 207 A CB 0.092 18.722 19.000 -0.617 0.000 1.074 207 A HN 0.800 nan 8.150 nan 0.000 0.497 208 I N 2.457 123.005 120.570 -0.037 0.000 2.556 208 I HA 0.154 4.342 4.170 0.030 0.000 0.284 208 I C 1.475 177.618 176.117 0.043 0.000 1.114 208 I CA 0.034 61.341 61.300 0.011 0.000 1.418 208 I CB 0.543 38.578 38.000 0.059 0.000 1.394 208 I HN 0.794 nan 8.210 nan 0.000 0.552 209 G N 4.225 113.038 108.800 0.022 0.000 2.391 209 G HA2 0.377 4.355 3.960 0.030 0.000 0.234 209 G HA3 0.377 4.355 3.960 0.030 0.000 0.234 209 G C 0.360 175.304 174.900 0.073 0.000 1.284 209 G CA 0.426 45.550 45.100 0.040 0.000 0.873 209 G HN 1.191 nan 8.290 nan 0.000 0.549 210 G N 0.259 109.104 108.800 0.076 0.000 2.907 210 G HA2 0.223 4.200 3.960 0.030 0.000 0.686 210 G HA3 0.223 4.200 3.960 0.030 0.000 0.686 210 G C -0.558 174.407 174.900 0.108 0.000 1.115 210 G CA 0.020 45.160 45.100 0.067 0.000 0.760 210 G HN 1.314 nan 8.290 nan 0.000 0.620 211 M N 2.094 121.723 119.600 0.048 0.000 2.106 211 M HA 0.477 4.975 4.480 0.030 0.000 0.288 211 M C 0.133 176.446 176.300 0.021 0.000 0.941 211 M CA -0.640 54.698 55.300 0.064 0.000 0.934 211 M CB 1.201 33.768 32.600 -0.055 0.000 1.551 211 M HN 0.646 nan 8.290 nan 0.000 0.437 212 Q N 4.066 123.954 119.800 0.147 0.000 2.313 212 Q HA 0.281 4.639 4.340 0.030 0.000 0.266 212 Q C -1.059 175.031 176.000 0.150 0.000 0.989 212 Q CA 0.428 56.363 55.803 0.219 0.000 0.890 212 Q CB 0.846 29.843 28.738 0.432 0.000 1.200 212 Q HN 0.489 nan 8.270 nan 0.000 0.396 213 K N 2.857 123.318 120.400 0.101 0.000 2.471 213 K HA 0.556 4.893 4.320 0.030 0.000 0.252 213 K C -1.392 175.383 176.600 0.292 0.000 0.938 213 K CA -0.623 55.625 56.287 -0.066 0.000 0.796 213 K CB 1.405 33.611 32.500 -0.492 0.000 1.161 213 K HN 0.629 nan 8.250 nan 0.000 0.425 214 W N -0.026 121.345 121.300 0.118 0.000 3.042 214 W HA 0.651 5.323 4.660 0.021 0.000 0.342 214 W C -1.882 174.769 176.519 0.220 0.000 1.240 214 W CA -1.069 56.365 57.345 0.149 0.000 1.166 214 W CB 0.510 30.053 29.460 0.137 0.000 1.469 214 W HN 0.094 nan 8.180 nan 0.000 0.579 215 V N 3.111 123.244 119.914 0.365 0.000 2.448 215 V HA 0.492 4.630 4.120 0.030 0.000 0.295 215 V C -0.181 176.099 176.094 0.310 0.000 1.025 215 V CA -0.920 61.528 62.300 0.247 0.000 0.859 215 V CB 1.163 33.105 31.823 0.198 0.000 0.988 215 V HN 0.519 nan 8.190 nan 0.000 0.431 216 I N 6.513 127.245 120.570 0.271 0.000 2.406 216 I HA 0.385 4.573 4.170 0.030 0.000 0.290 216 I C -2.297 173.948 176.117 0.215 0.000 0.999 216 I CA -2.100 59.380 61.300 0.300 0.000 1.124 216 I CB 2.764 41.020 38.000 0.427 0.000 1.289 216 I HN 0.409 nan 8.210 nan 0.000 0.441 217 P HA 0.077 nan 4.420 nan 0.000 0.241 217 P C -0.584 176.791 177.300 0.125 0.000 1.760 217 P CA 0.003 63.178 63.100 0.125 0.000 1.081 217 P CB -0.424 31.334 31.700 0.098 0.000 1.975 218 C N 0.255 119.638 119.300 0.138 0.000 3.239 218 C HA 0.488 4.966 4.460 0.030 0.000 0.317 218 C C -0.140 174.928 174.990 0.130 0.000 1.310 218 C CA -1.236 57.861 59.018 0.132 0.000 1.371 218 C CB 1.215 29.034 27.740 0.131 0.000 1.714 218 C HN 0.352 nan 8.230 nan 0.000 0.473 219 N N 1.657 120.473 118.700 0.194 0.000 2.492 219 N HA 0.044 4.801 4.740 0.030 0.000 0.260 219 N C 1.234 176.698 175.510 -0.077 0.000 1.215 219 N CA 0.353 53.451 53.050 0.079 0.000 0.923 219 N CB 0.681 39.163 38.487 -0.008 0.000 1.092 219 N HN 1.011 nan 8.380 nan 0.000 0.448 220 W N 4.724 125.971 121.300 -0.088 0.000 2.392 220 W HA -0.076 4.599 4.660 0.025 0.000 0.279 220 W C 0.808 177.106 176.519 -0.369 0.000 1.225 220 W CA 0.328 57.548 57.345 -0.209 0.000 1.233 220 W CB -0.493 28.980 29.460 0.021 0.000 1.122 220 W HN 0.517 nan 8.180 nan 0.000 0.561 221 K N 0.255 119.989 120.400 -1.109 0.000 2.211 221 K HA -0.085 4.253 4.320 0.030 0.000 0.203 221 K C 1.914 178.119 176.600 -0.658 0.000 1.050 221 K CA 1.472 57.096 56.287 -1.105 0.000 0.945 221 K CB -0.631 31.098 32.500 -1.284 0.000 0.732 221 K HN 0.098 nan 8.250 nan 0.000 0.451 222 F N 1.087 120.699 119.950 -0.564 0.000 2.102 222 F HA -0.234 4.310 4.527 0.027 0.000 0.298 222 F C 2.597 177.804 175.800 -0.989 0.000 1.105 222 F CA 1.005 58.561 58.000 -0.740 0.000 1.239 222 F CB -0.270 38.137 39.000 -0.989 0.000 0.991 222 F HN 0.048 nan 8.300 nan 0.000 0.474 223 A N 0.008 122.125 122.820 -1.172 0.000 1.898 223 A HA -0.042 4.296 4.320 0.030 0.000 0.216 223 A C 2.330 179.447 177.584 -0.779 0.000 1.181 223 A CA 1.526 52.649 52.037 -1.524 0.000 0.620 223 A CB -1.234 16.343 19.000 -2.372 0.000 0.819 223 A HN 0.310 nan 8.150 nan 0.000 0.442 224 A N -0.459 121.983 122.820 -0.630 0.000 1.902 224 A HA -0.188 4.149 4.320 0.030 0.000 0.217 224 A C 2.062 179.645 177.584 -0.001 0.000 1.181 224 A CA 1.744 53.725 52.037 -0.094 0.000 0.623 224 A CB -0.550 18.470 19.000 0.032 0.000 0.818 224 A HN 0.621 nan 8.150 nan 0.000 0.443 225 E N -0.632 119.478 120.200 -0.149 0.000 2.110 225 E HA -0.252 4.116 4.350 0.030 0.000 0.193 225 E C 2.199 178.818 176.600 0.032 0.000 0.988 225 E CA 1.299 57.647 56.400 -0.088 0.000 0.804 225 E CB -0.157 29.497 29.700 -0.077 0.000 0.745 225 E HN 0.750 nan 8.360 nan 0.000 0.458 226 Q N -0.814 119.028 119.800 0.070 0.000 2.119 226 Q HA -0.143 4.215 4.340 0.030 0.000 0.201 226 Q C 1.601 177.593 176.000 -0.013 0.000 0.972 226 Q CA 1.153 56.993 55.803 0.061 0.000 0.847 226 Q CB 0.044 28.885 28.738 0.173 0.000 0.903 226 Q HN 0.275 nan 8.270 nan 0.000 0.433 227 F N -1.461 118.541 119.950 0.086 0.000 2.664 227 F HA -0.034 4.511 4.527 0.029 0.000 0.296 227 F C 2.301 178.221 175.800 0.200 0.000 1.125 227 F CA 0.102 58.186 58.000 0.141 0.000 1.444 227 F CB -0.386 38.779 39.000 0.276 0.000 1.114 227 F HN 0.239 nan 8.300 nan 0.000 0.576 228 C N -1.323 118.147 119.300 0.284 0.000 2.476 228 C HA -0.026 4.452 4.460 0.030 0.000 0.278 228 C C 2.710 177.833 174.990 0.222 0.000 1.274 228 C CA 1.675 60.820 59.018 0.211 0.000 1.713 228 C CB -0.705 27.096 27.740 0.101 0.000 2.039 228 C HN 0.435 nan 8.230 nan 0.000 0.484 229 S N -1.605 114.168 115.700 0.122 0.000 2.684 229 S HA 0.164 4.651 4.470 0.030 0.000 0.268 229 S C -0.317 174.306 174.600 0.038 0.000 1.075 229 S CA 0.031 58.298 58.200 0.113 0.000 1.184 229 S CB -0.327 62.901 63.200 0.047 0.000 1.129 229 S HN 0.624 nan 8.310 nan 0.000 0.630 230 D N 1.831 122.158 120.400 -0.122 0.000 2.485 230 D HA 0.350 5.008 4.640 0.030 0.000 0.221 230 D C 0.359 176.641 176.300 -0.030 0.000 1.112 230 D CA -0.200 53.804 54.000 0.008 0.000 0.911 230 D CB 1.110 41.953 40.800 0.073 0.000 1.019 230 D HN 0.286 nan 8.370 nan 0.000 0.516 231 M N 3.445 123.099 119.600 0.091 0.000 2.516 231 M HA 0.136 4.634 4.480 0.030 0.000 0.259 231 M C 1.144 177.705 176.300 0.434 0.000 1.146 231 M CA 0.444 55.846 55.300 0.171 0.000 1.122 231 M CB -0.120 32.524 32.600 0.072 0.000 1.341 231 M HN 0.460 nan 8.290 nan 0.000 0.478 232 Y N 0.371 120.872 120.300 0.336 0.000 2.298 232 Y HA -0.362 4.206 4.550 0.030 0.000 0.287 232 Y C 2.517 178.447 175.900 0.050 0.000 1.164 232 Y CA 2.114 60.295 58.100 0.135 0.000 1.229 232 Y CB -0.108 38.417 38.460 0.109 0.000 0.977 232 Y HN 0.545 nan 8.280 nan 0.000 0.538 233 H N -1.500 117.589 119.070 0.031 0.000 2.403 233 H HA 0.049 4.624 4.556 0.030 0.000 0.298 233 H C 2.034 177.361 175.328 -0.003 0.000 1.059 233 H CA 1.183 57.185 56.048 -0.076 0.000 1.363 233 H CB -0.574 29.175 29.762 -0.022 0.000 1.410 233 H HN 0.352 nan 8.280 nan 0.000 0.528 234 A N 1.000 123.409 122.820 -0.684 0.000 2.016 234 A HA 0.130 4.467 4.320 0.030 0.000 0.217 234 A C 2.548 180.160 177.584 0.047 0.000 1.162 234 A CA 0.889 52.779 52.037 -0.244 0.000 0.662 234 A CB -0.794 18.131 19.000 -0.124 0.000 0.812 234 A HN 0.579 nan 8.150 nan 0.000 0.450 235 G N -1.174 107.686 108.800 0.101 0.000 3.042 235 G HA2 0.265 4.243 3.960 0.030 0.000 0.212 235 G HA3 0.265 4.243 3.960 0.030 0.000 0.212 235 G C 1.039 175.877 174.900 -0.104 0.000 1.166 235 G CA 1.350 46.539 45.100 0.149 0.000 0.767 235 G HN 0.605 nan 8.290 nan 0.000 0.546 236 T N -2.842 111.595 114.554 -0.195 0.000 3.257 236 T HA 0.141 4.509 4.350 0.030 0.000 0.176 236 T C 2.080 176.669 174.700 -0.185 0.000 0.892 236 T CA 1.481 63.433 62.100 -0.247 0.000 1.147 236 T CB 0.170 68.780 68.868 -0.431 0.000 1.840 236 T HN 0.060 nan 8.240 nan 0.000 0.375 237 T N -1.202 113.224 114.554 -0.213 0.000 2.987 237 T HA 0.174 4.541 4.350 0.030 0.000 0.248 237 T C 2.074 176.647 174.700 -0.212 0.000 0.997 237 T CA 0.842 62.831 62.100 -0.184 0.000 1.013 237 T CB -0.879 67.885 68.868 -0.173 0.000 1.077 237 T HN 0.352 nan 8.240 nan 0.000 0.483 238 T N 1.796 116.190 114.554 -0.267 0.000 2.665 238 T HA -0.138 4.230 4.350 0.030 0.000 0.268 238 T C 0.991 175.374 174.700 -0.528 0.000 1.035 238 T CA 1.489 63.341 62.100 -0.413 0.000 1.151 238 T CB -0.400 68.183 68.868 -0.475 0.000 0.862 238 T HN 0.517 nan 8.240 nan 0.000 0.438 239 H N 0.309 119.247 119.070 -0.221 0.000 2.472 239 H HA 0.388 4.961 4.556 0.029 0.000 0.287 239 H C 1.463 176.579 175.328 -0.352 0.000 1.112 239 H CA -0.246 55.563 56.048 -0.399 0.000 1.021 239 H CB -0.222 29.219 29.762 -0.535 0.000 1.635 239 H HN 0.285 nan 8.280 nan 0.000 0.559 240 L N 0.507 121.633 121.223 -0.163 0.000 2.046 240 L HA -0.183 4.175 4.340 0.030 0.000 0.208 240 L C 2.491 179.278 176.870 -0.139 0.000 1.077 240 L CA 1.721 56.485 54.840 -0.127 0.000 0.747 240 L CB -0.255 41.739 42.059 -0.109 0.000 0.896 240 L HN 0.280 nan 8.230 nan 0.000 0.432 241 S N -0.494 115.110 115.700 -0.160 0.000 2.406 241 S HA -0.064 4.424 4.470 0.030 0.000 0.228 241 S C 2.070 176.560 174.600 -0.183 0.000 1.020 241 S CA 0.707 58.821 58.200 -0.143 0.000 0.965 241 S CB -0.852 62.274 63.200 -0.124 0.000 0.798 241 S HN 0.418 nan 8.310 nan 0.000 0.488 242 G N 1.988 110.588 108.800 -0.332 0.000 2.422 242 G HA2 -0.039 3.939 3.960 0.030 0.000 0.218 242 G HA3 -0.039 3.939 3.960 0.030 0.000 0.218 242 G C 1.376 176.113 174.900 -0.272 0.000 1.146 242 G CA 0.901 45.677 45.100 -0.540 0.000 0.769 242 G HN 0.565 nan 8.290 nan 0.000 0.547 243 I N -0.096 120.341 120.570 -0.221 0.000 2.353 243 I HA -0.037 4.151 4.170 0.030 0.000 0.248 243 I C 2.496 178.604 176.117 -0.016 0.000 1.119 243 I CA 0.259 61.552 61.300 -0.012 0.000 1.417 243 I CB -0.108 37.898 38.000 0.010 0.000 1.078 243 I HN 0.138 nan 8.210 nan 0.000 0.421 244 L N 1.237 122.428 121.223 -0.053 0.000 2.079 244 L HA -0.177 4.180 4.340 0.030 0.000 0.210 244 L C 2.491 179.343 176.870 -0.030 0.000 1.081 244 L CA 2.095 56.911 54.840 -0.041 0.000 0.752 244 L CB -0.608 41.419 42.059 -0.055 0.000 0.896 244 L HN 0.201 nan 8.230 nan 0.000 0.433 245 A N -1.143 121.656 122.820 -0.036 0.000 2.067 245 A HA 0.056 4.394 4.320 0.030 0.000 0.219 245 A C 2.220 179.803 177.584 -0.002 0.000 1.158 245 A CA 1.260 53.283 52.037 -0.024 0.000 0.661 245 A CB -1.096 17.884 19.000 -0.033 0.000 0.801 245 A HN 0.528 nan 8.150 nan 0.000 0.452 246 G N 0.235 109.047 108.800 0.020 0.000 2.490 246 G HA2 0.240 4.218 3.960 0.030 0.000 0.211 246 G HA3 0.240 4.218 3.960 0.030 0.000 0.211 246 G C 0.857 175.767 174.900 0.017 0.000 1.159 246 G CA 0.405 45.523 45.100 0.031 0.000 0.819 246 G HN 0.688 nan 8.290 nan 0.000 0.539 247 I N 0.281 120.858 120.570 0.013 0.000 2.813 247 I HA 0.317 4.504 4.170 0.030 0.000 0.287 247 I C -2.380 173.739 176.117 0.003 0.000 1.196 247 I CA -1.794 59.510 61.300 0.007 0.000 1.421 247 I CB 0.230 38.233 38.000 0.005 0.000 1.365 247 I HN -0.148 nan 8.210 nan 0.000 0.591 248 P HA 0.064 nan 4.420 nan 0.000 0.264 248 P C -2.075 175.224 177.300 -0.002 0.000 1.179 248 P CA -0.681 62.420 63.100 0.002 0.000 0.763 248 P CB -0.124 31.578 31.700 0.004 0.000 0.806 249 P HA -0.188 nan 4.420 nan 0.000 0.217 249 P C 0.684 177.980 177.300 -0.007 0.000 1.148 249 P CA 1.497 64.592 63.100 -0.007 0.000 0.828 249 P CB -0.029 31.666 31.700 -0.007 0.000 0.783 250 E N -1.800 118.397 120.200 -0.004 0.000 2.482 250 E HA 0.043 4.411 4.350 0.030 0.000 0.196 250 E C 0.891 177.489 176.600 -0.004 0.000 1.047 250 E CA 0.284 56.681 56.400 -0.004 0.000 0.869 250 E CB -0.329 29.370 29.700 -0.002 0.000 0.836 250 E HN 0.271 nan 8.360 nan 0.000 0.520 251 M N 2.479 122.077 119.600 -0.004 0.000 2.114 251 M HA 0.129 4.627 4.480 0.030 0.000 0.332 251 M C -1.254 175.042 176.300 -0.008 0.000 1.014 251 M CA -0.817 54.481 55.300 -0.004 0.000 0.956 251 M CB 0.921 33.520 32.600 -0.001 0.000 1.551 251 M HN -0.049 nan 8.290 nan 0.000 0.427 252 D N 3.906 124.300 120.400 -0.009 0.000 2.387 252 D HA 0.090 4.748 4.640 0.030 0.000 0.251 252 D C 0.763 177.055 176.300 -0.014 0.000 1.141 252 D CA -0.583 53.409 54.000 -0.013 0.000 0.987 252 D CB 1.190 41.981 40.800 -0.014 0.000 1.116 252 D HN 0.707 nan 8.370 nan 0.000 0.491 253 L N 0.386 121.598 121.223 -0.019 0.000 2.131 253 L HA -0.215 4.142 4.340 0.030 0.000 0.210 253 L C 2.387 179.247 176.870 -0.018 0.000 1.092 253 L CA 1.502 56.330 54.840 -0.021 0.000 0.759 253 L CB -0.303 41.737 42.059 -0.031 0.000 0.903 253 L HN 0.535 nan 8.230 nan 0.000 0.435 254 S N -1.566 114.124 115.700 -0.016 0.000 2.500 254 S HA -0.197 4.291 4.470 0.030 0.000 0.239 254 S C 1.534 176.129 174.600 -0.008 0.000 0.989 254 S CA 0.762 58.954 58.200 -0.013 0.000 0.951 254 S CB -0.033 63.159 63.200 -0.013 0.000 0.759 254 S HN 0.454 nan 8.310 nan 0.000 0.523 255 Q N 2.066 121.862 119.800 -0.007 0.000 1.962 255 Q HA 0.554 4.912 4.340 0.030 0.000 0.204 255 Q C 0.946 176.945 176.000 -0.002 0.000 0.979 255 Q CA 0.767 56.568 55.803 -0.003 0.000 0.847 255 Q CB -0.928 27.809 28.738 -0.001 0.000 0.906 255 Q HN 0.635 nan 8.270 nan 0.000 0.458 256 A N 1.333 124.153 122.820 -0.001 0.000 2.291 256 A HA -0.204 4.134 4.320 0.030 0.000 0.304 256 A C -0.124 177.460 177.584 -0.000 0.000 0.929 256 A CA 0.570 52.607 52.037 0.001 0.000 1.299 256 A CB -0.500 18.500 19.000 0.000 0.000 0.702 256 A HN 0.286 nan 8.150 nan 0.000 0.303 257 Q N 1.918 121.718 119.800 -0.000 0.000 2.296 257 Q HA 0.591 4.949 4.340 0.030 0.000 0.257 257 Q C -0.404 175.587 176.000 -0.016 0.000 0.942 257 Q CA -0.170 55.631 55.803 -0.004 0.000 0.939 257 Q CB 0.585 29.323 28.738 -0.000 0.000 1.198 257 Q HN 0.617 nan 8.270 nan 0.000 0.429 258 I N 7.493 128.056 120.570 -0.011 0.000 2.517 258 I HA 0.170 4.358 4.170 0.030 0.000 0.285 258 I C -1.815 174.276 176.117 -0.044 0.000 1.106 258 I CA -1.770 59.521 61.300 -0.016 0.000 1.402 258 I CB 0.669 38.675 38.000 0.010 0.000 1.399 258 I HN 0.592 nan 8.210 nan 0.000 0.535 259 P HA 0.107 nan 4.420 nan 0.000 0.271 259 P C 0.360 177.604 177.300 -0.094 0.000 1.216 259 P CA -0.149 62.755 63.100 -0.327 0.000 0.776 259 P CB 0.854 31.908 31.700 -1.077 0.000 0.881 260 T N -1.182 113.393 114.554 0.035 0.000 3.176 260 T HA 0.143 4.511 4.350 0.030 0.000 0.259 260 T C 0.511 175.350 174.700 0.232 0.000 0.978 260 T CA -0.260 61.992 62.100 0.253 0.000 1.050 260 T CB -0.350 68.694 68.868 0.293 0.000 1.136 260 T HN 0.117 nan 8.240 nan 0.000 0.465 261 K N 2.330 122.843 120.400 0.189 0.000 2.530 261 K HA 0.432 4.770 4.320 0.030 0.000 0.280 261 K C 0.418 177.108 176.600 0.150 0.000 1.004 261 K CA 1.053 57.465 56.287 0.209 0.000 1.071 261 K CB -0.062 32.543 32.500 0.175 0.000 0.876 261 K HN 0.717 nan 8.250 nan 0.000 0.487 262 G N 1.892 110.732 108.800 0.067 0.000 2.321 262 G HA2 0.068 4.046 3.960 0.030 0.000 0.298 262 G HA3 0.068 4.046 3.960 0.030 0.000 0.298 262 G C -1.645 172.966 174.900 -0.482 0.000 1.385 262 G CA -0.869 44.096 45.100 -0.226 0.000 0.856 262 G HN 0.561 nan 8.290 nan 0.000 0.584 263 N N -0.697 117.375 118.700 -1.047 0.000 2.697 263 N HA 0.622 5.380 4.740 0.030 0.000 0.272 263 N C -1.316 173.292 175.510 -1.504 0.000 1.381 263 N CA -0.612 51.743 53.050 -1.157 0.000 0.797 263 N CB 2.610 40.431 38.487 -1.110 0.000 1.523 263 N HN 0.694 nan 8.380 nan 0.000 0.518 264 Q N 0.850 120.041 119.800 -1.014 0.000 2.309 264 Q HA 0.382 4.740 4.340 0.030 0.000 0.273 264 Q C -1.954 173.843 176.000 -0.338 0.000 1.040 264 Q CA -0.604 54.766 55.803 -0.721 0.000 0.834 264 Q CB 1.947 30.438 28.738 -0.411 0.000 1.345 264 Q HN 0.542 nan 8.270 nan 0.000 0.414 265 F N 3.480 123.223 119.950 -0.346 0.000 2.458 265 F HA 0.588 5.133 4.527 0.029 0.000 0.336 265 F C -1.151 174.571 175.800 -0.131 0.000 1.114 265 F CA -0.725 57.164 58.000 -0.186 0.000 0.987 265 F CB 1.276 40.051 39.000 -0.375 0.000 1.130 265 F HN 0.536 nan 8.300 nan 0.000 0.458 266 R N 5.324 125.338 120.500 -0.809 0.000 2.343 266 R HA 0.726 5.083 4.340 0.030 0.000 0.320 266 R C -0.799 174.795 176.300 -1.177 0.000 0.956 266 R CA -0.763 54.834 56.100 -0.837 0.000 0.836 266 R CB 1.209 31.281 30.300 -0.379 0.000 1.151 266 R HN 0.933 nan 8.270 nan 0.000 0.450 267 A N 3.460 125.647 122.820 -1.055 0.000 2.540 267 A HA 0.242 4.580 4.320 0.030 0.000 0.239 267 A C 1.297 178.778 177.584 -0.172 0.000 1.061 267 A CA 0.607 52.383 52.037 -0.435 0.000 0.758 267 A CB 0.409 19.377 19.000 -0.054 0.000 0.991 267 A HN 1.039 nan 8.150 nan 0.000 0.502 268 A N 2.121 124.974 122.820 0.056 0.000 1.940 268 A HA 0.035 4.372 4.320 0.030 0.000 0.219 268 A C 0.654 178.329 177.584 0.151 0.000 1.176 268 A CA 1.645 53.745 52.037 0.104 0.000 0.631 268 A CB -0.241 18.863 19.000 0.174 0.000 0.814 268 A HN 1.242 nan 8.150 nan 0.000 0.446 269 W N -3.137 118.127 121.300 -0.061 0.000 3.256 269 W HA 0.460 5.138 4.660 0.030 0.000 0.324 269 W C 0.452 176.769 176.519 -0.337 0.000 1.196 269 W CA 0.187 57.459 57.345 -0.122 0.000 1.206 269 W CB 1.308 30.751 29.460 -0.029 0.000 1.385 269 W HN 0.749 nan 8.180 nan 0.000 0.522 270 G N 1.754 109.649 108.800 -1.509 0.000 2.336 270 G HA2 0.171 4.149 3.960 0.030 0.000 0.194 270 G HA3 0.171 4.149 3.960 0.030 0.000 0.194 270 G C 0.985 174.526 174.900 -2.265 0.000 0.999 270 G CA 0.509 44.224 45.100 -2.308 0.000 0.669 270 G HN 2.145 nan 8.290 nan 0.000 0.482 271 G N -0.129 107.868 108.800 -1.340 0.000 2.159 271 G HA2 -0.252 3.726 3.960 0.030 0.000 0.256 271 G HA3 -0.252 3.726 3.960 0.030 0.000 0.256 271 G C 0.344 174.960 174.900 -0.474 0.000 0.977 271 G CA 0.933 45.549 45.100 -0.807 0.000 0.652 271 G HN 1.367 nan 8.290 nan 0.000 0.531 272 H N 0.456 119.391 119.070 -0.226 0.000 2.671 272 H HA 0.572 5.145 4.556 0.029 0.000 0.372 272 H C 0.843 176.098 175.328 -0.122 0.000 1.227 272 H CA 0.700 56.715 56.048 -0.055 0.000 1.426 272 H CB 1.166 30.950 29.762 0.036 0.000 1.480 272 H HN 0.880 nan 8.280 nan 0.000 0.611 273 G N -1.055 107.814 108.800 0.114 0.000 2.646 273 G HA2 0.420 4.398 3.960 0.030 0.000 0.291 273 G HA3 0.420 4.398 3.960 0.030 0.000 0.291 273 G C -1.379 173.600 174.900 0.132 0.000 1.445 273 G CA -0.426 44.681 45.100 0.012 0.000 0.814 273 G HN 0.630 nan 8.290 nan 0.000 0.495 274 S N -1.574 114.189 115.700 0.106 0.000 2.535 274 S HA 0.816 5.304 4.470 0.030 0.000 0.272 274 S C -0.299 174.195 174.600 -0.177 0.000 1.149 274 S CA 0.152 58.355 58.200 0.006 0.000 0.888 274 S CB 1.555 64.786 63.200 0.052 0.000 1.110 274 S HN 1.839 nan 8.310 nan 0.000 0.463 275 G N 1.841 110.215 108.800 -0.710 0.000 2.563 275 G HA2 0.813 4.790 3.960 0.030 0.000 0.302 275 G HA3 0.813 4.790 3.960 0.030 0.000 0.302 275 G C -1.648 172.901 174.900 -0.586 0.000 1.301 275 G CA -0.690 43.891 45.100 -0.866 0.000 0.965 275 G HN 0.942 nan 8.290 nan 0.000 0.480 276 W N 0.171 121.112 121.300 -0.598 0.000 3.248 276 W HA 0.681 5.358 4.660 0.029 0.000 0.311 276 W C -1.892 174.373 176.519 -0.423 0.000 1.258 276 W CA -1.971 55.080 57.345 -0.490 0.000 1.191 276 W CB 0.779 30.047 29.460 -0.320 0.000 1.389 276 W HN 0.542 nan 8.180 nan 0.000 0.561 277 Y N 1.334 121.653 120.300 0.031 0.000 2.320 277 Y HA 0.570 5.138 4.550 0.029 0.000 0.324 277 Y C 0.261 176.272 175.900 0.184 0.000 1.190 277 Y CA -1.265 56.841 58.100 0.010 0.000 1.215 277 Y CB 1.577 40.059 38.460 0.036 0.000 1.221 277 Y HN 0.195 nan 8.280 nan 0.000 0.486 278 V N 2.623 122.744 119.914 0.344 0.000 2.448 278 V HA 0.169 4.307 4.120 0.030 0.000 0.295 278 V C -0.620 175.630 176.094 0.260 0.000 1.025 278 V CA -1.050 61.462 62.300 0.354 0.000 0.859 278 V CB 1.340 33.409 31.823 0.410 0.000 0.988 278 V HN 0.894 nan 8.190 nan 0.000 0.431 279 D N 3.498 124.041 120.400 0.238 0.000 2.699 279 D HA -0.161 4.496 4.640 0.030 0.000 0.239 279 D C 0.190 176.572 176.300 0.137 0.000 1.136 279 D CA 1.091 55.196 54.000 0.174 0.000 0.668 279 D CB -0.437 40.455 40.800 0.154 0.000 1.060 279 D HN 0.886 nan 8.370 nan 0.000 0.429 280 E N -0.897 119.389 120.200 0.143 0.000 3.117 280 E HA 0.192 4.560 4.350 0.030 0.000 0.262 280 E C -1.944 174.720 176.600 0.107 0.000 1.202 280 E CA -1.262 55.191 56.400 0.089 0.000 0.853 280 E CB 1.273 30.981 29.700 0.012 0.000 1.426 280 E HN -0.035 nan 8.360 nan 0.000 0.387 281 P HA -0.071 nan 4.420 nan 0.000 0.223 281 P C 1.418 178.769 177.300 0.085 0.000 1.151 281 P CA 0.621 63.790 63.100 0.115 0.000 0.787 281 P CB 0.360 32.125 31.700 0.108 0.000 0.788 282 G N 0.263 109.101 108.800 0.062 0.000 2.470 282 G HA2 -0.224 3.754 3.960 0.030 0.000 0.220 282 G HA3 -0.224 3.754 3.960 0.030 0.000 0.220 282 G C 1.617 176.545 174.900 0.048 0.000 1.121 282 G CA 1.080 46.206 45.100 0.043 0.000 0.766 282 G HN 0.419 nan 8.290 nan 0.000 0.553 283 S N 0.229 115.970 115.700 0.067 0.000 2.395 283 S HA 0.031 4.518 4.470 0.030 0.000 0.225 283 S C 2.188 176.886 174.600 0.162 0.000 1.027 283 S CA 0.942 59.211 58.200 0.115 0.000 0.965 283 S CB -0.303 62.976 63.200 0.132 0.000 0.812 283 S HN 0.179 nan 8.310 nan 0.000 0.482 284 L N 0.978 122.297 121.223 0.161 0.000 2.141 284 L HA 0.266 4.624 4.340 0.030 0.000 0.209 284 L C 2.169 179.046 176.870 0.012 0.000 1.094 284 L CA 1.178 56.105 54.840 0.146 0.000 0.763 284 L CB -0.902 41.227 42.059 0.116 0.000 0.908 284 L HN 0.361 nan 8.230 nan 0.000 0.437 285 L N -0.296 120.936 121.223 0.014 0.000 2.046 285 L HA -0.118 4.240 4.340 0.030 0.000 0.208 285 L C 2.501 179.334 176.870 -0.061 0.000 1.077 285 L CA 1.968 56.792 54.840 -0.027 0.000 0.747 285 L CB -0.752 41.311 42.059 0.006 0.000 0.896 285 L HN 0.301 nan 8.230 nan 0.000 0.432 286 A N -1.646 121.159 122.820 -0.024 0.000 1.930 286 A HA -0.087 4.251 4.320 0.030 0.000 0.217 286 A C 2.157 179.695 177.584 -0.076 0.000 1.175 286 A CA 1.785 53.813 52.037 -0.015 0.000 0.627 286 A CB -0.741 18.287 19.000 0.046 0.000 0.815 286 A HN 0.284 nan 8.150 nan 0.000 0.443 287 V N -1.036 118.772 119.914 -0.177 0.000 2.379 287 V HA -0.059 4.079 4.120 0.030 0.000 0.243 287 V C 2.159 177.947 176.094 -0.510 0.000 1.035 287 V CA 1.524 63.565 62.300 -0.433 0.000 1.035 287 V CB -0.360 30.963 31.823 -0.833 0.000 0.673 287 V HN 0.478 nan 8.190 nan 0.000 0.457 288 M N -0.721 118.569 119.600 -0.516 0.000 2.313 288 M HA 0.386 4.883 4.480 0.030 0.000 0.273 288 M C 0.926 176.663 176.300 -0.940 0.000 1.049 288 M CA 0.842 55.705 55.300 -0.728 0.000 1.004 288 M CB 0.260 32.572 32.600 -0.480 0.000 1.461 288 M HN 0.507 nan 8.290 nan 0.000 0.514 289 G N 1.989 110.437 108.800 -0.588 0.000 2.795 289 G HA2 -0.159 3.819 3.960 0.030 0.000 0.664 289 G HA3 -0.159 3.819 3.960 0.030 0.000 0.664 289 G C -2.285 172.510 174.900 -0.174 0.000 1.381 289 G CA -0.535 44.357 45.100 -0.347 0.000 0.853 289 G HN 0.113 nan 8.290 nan 0.000 0.545 290 P HA -0.036 nan 4.420 nan 0.000 0.217 290 P C 1.508 178.814 177.300 0.010 0.000 1.151 290 P CA 1.548 64.639 63.100 -0.015 0.000 0.828 290 P CB 0.041 31.744 31.700 0.006 0.000 0.788 291 K N -0.354 120.047 120.400 0.002 0.000 2.148 291 K HA -0.023 4.315 4.320 0.030 0.000 0.204 291 K C 2.076 178.719 176.600 0.071 0.000 1.050 291 K CA 0.909 57.220 56.287 0.039 0.000 0.942 291 K CB -0.468 32.050 32.500 0.030 0.000 0.724 291 K HN -0.007 nan 8.250 nan 0.000 0.446 292 V N 1.013 120.922 119.914 -0.008 0.000 2.488 292 V HA -0.181 3.956 4.120 0.030 0.000 0.246 292 V C 1.993 178.193 176.094 0.175 0.000 1.046 292 V CA 1.850 64.165 62.300 0.025 0.000 1.053 292 V CB -0.404 31.234 31.823 -0.309 0.000 0.679 292 V HN 0.362 nan 8.190 nan 0.000 0.458 293 T N -0.624 113.984 114.554 0.091 0.000 2.684 293 T HA -0.304 4.064 4.350 0.030 0.000 0.267 293 T C 1.955 176.779 174.700 0.207 0.000 1.036 293 T CA 1.757 63.945 62.100 0.146 0.000 1.148 293 T CB -0.276 68.640 68.868 0.079 0.000 0.863 293 T HN 0.313 nan 8.240 nan 0.000 0.436 294 Q N -0.020 119.881 119.800 0.170 0.000 2.061 294 Q HA -0.101 4.256 4.340 0.030 0.000 0.204 294 Q C 1.945 178.076 176.000 0.218 0.000 0.984 294 Q CA 1.604 57.507 55.803 0.166 0.000 0.846 294 Q CB -0.705 28.114 28.738 0.135 0.000 0.902 294 Q HN 0.710 nan 8.270 nan 0.000 0.421 295 Y N -1.095 119.301 120.300 0.160 0.000 2.224 295 Y HA -0.245 4.323 4.550 0.030 0.000 0.289 295 Y C 1.857 177.898 175.900 0.234 0.000 1.146 295 Y CA 1.599 59.812 58.100 0.188 0.000 1.182 295 Y CB -0.212 38.390 38.460 0.237 0.000 0.983 295 Y HN 0.335 nan 8.280 nan 0.000 0.524 296 W N 0.578 121.947 121.300 0.115 0.000 2.576 296 W HA -0.087 4.592 4.660 0.031 0.000 0.270 296 W C 1.616 178.132 176.519 -0.006 0.000 1.255 296 W CA 2.031 59.404 57.345 0.046 0.000 1.314 296 W CB -0.006 29.550 29.460 0.161 0.000 1.101 296 W HN 0.312 nan 8.180 nan 0.000 0.595 297 T N -3.235 111.420 114.554 0.167 0.000 2.999 297 T HA 0.151 4.519 4.350 0.030 0.000 0.247 297 T C 0.439 175.151 174.700 0.019 0.000 1.012 297 T CA 0.064 62.220 62.100 0.094 0.000 1.048 297 T CB 0.486 69.454 68.868 0.167 0.000 1.020 297 T HN -0.178 nan 8.240 nan 0.000 0.478 298 E N 0.855 121.070 120.200 0.026 0.000 2.263 298 E HA 0.586 4.954 4.350 0.030 0.000 0.264 298 E C 0.243 176.831 176.600 -0.020 0.000 0.923 298 E CA -0.460 55.946 56.400 0.010 0.000 0.802 298 E CB 1.914 31.639 29.700 0.042 0.000 1.228 298 E HN 0.590 nan 8.360 nan 0.000 0.417 299 G N 1.485 110.274 108.800 -0.020 0.000 2.757 299 G HA2 -0.181 3.797 3.960 0.030 0.000 0.638 299 G HA3 -0.181 3.797 3.960 0.030 0.000 0.638 299 G C -2.271 172.597 174.900 -0.055 0.000 1.344 299 G CA -0.586 44.502 45.100 -0.020 0.000 0.855 299 G HN 0.390 nan 8.290 nan 0.000 0.537 300 P HA -0.046 nan 4.420 nan 0.000 0.215 300 P C 2.317 179.561 177.300 -0.094 0.000 1.157 300 P CA 3.148 66.218 63.100 -0.051 0.000 0.874 300 P CB -0.104 31.584 31.700 -0.020 0.000 0.790 301 A N -0.111 122.636 122.820 -0.122 0.000 1.902 301 A HA -0.123 4.215 4.320 0.030 0.000 0.217 301 A C 2.338 179.724 177.584 -0.329 0.000 1.181 301 A CA 2.233 54.136 52.037 -0.223 0.000 0.623 301 A CB -1.607 17.202 19.000 -0.320 0.000 0.818 301 A HN 0.206 nan 8.150 nan 0.000 0.443 302 A N -0.466 122.148 122.820 -0.342 0.000 1.929 302 A HA -0.101 4.237 4.320 0.030 0.000 0.216 302 A C 1.902 179.336 177.584 -0.249 0.000 1.176 302 A CA 1.543 53.372 52.037 -0.346 0.000 0.628 302 A CB -0.430 18.409 19.000 -0.269 0.000 0.816 302 A HN 0.624 nan 8.150 nan 0.000 0.444 303 E N -0.777 119.320 120.200 -0.172 0.000 2.106 303 E HA -0.139 4.229 4.350 0.030 0.000 0.192 303 E C 1.885 178.408 176.600 -0.128 0.000 0.984 303 E CA 1.024 57.347 56.400 -0.128 0.000 0.806 303 E CB -0.177 29.470 29.700 -0.087 0.000 0.750 303 E HN 0.502 nan 8.360 nan 0.000 0.458 304 L N 0.792 121.935 121.223 -0.134 0.000 2.093 304 L HA -0.085 4.273 4.340 0.030 0.000 0.208 304 L C 2.150 178.938 176.870 -0.137 0.000 1.085 304 L CA 1.816 56.587 54.840 -0.115 0.000 0.755 304 L CB -0.487 41.512 42.059 -0.100 0.000 0.904 304 L HN 0.032 nan 8.230 nan 0.000 0.435 305 A N -0.884 121.820 122.820 -0.193 0.000 1.902 305 A HA -0.263 4.074 4.320 0.030 0.000 0.217 305 A C 2.332 179.795 177.584 -0.201 0.000 1.181 305 A CA 1.801 53.705 52.037 -0.222 0.000 0.623 305 A CB -0.695 18.099 19.000 -0.343 0.000 0.818 305 A HN 0.598 nan 8.150 nan 0.000 0.443 306 E N -0.482 119.598 120.200 -0.199 0.000 2.106 306 E HA -0.224 4.144 4.350 0.030 0.000 0.192 306 E C 2.160 178.684 176.600 -0.127 0.000 0.984 306 E CA 1.194 57.493 56.400 -0.169 0.000 0.806 306 E CB -0.104 29.505 29.700 -0.153 0.000 0.750 306 E HN 0.772 nan 8.360 nan 0.000 0.458 307 Q N -0.066 119.671 119.800 -0.106 0.000 2.050 307 Q HA -0.129 4.229 4.340 0.030 0.000 0.202 307 Q C 2.279 178.246 176.000 -0.056 0.000 0.980 307 Q CA 1.387 57.145 55.803 -0.075 0.000 0.840 307 Q CB -0.048 28.651 28.738 -0.066 0.000 0.898 307 Q HN 0.153 nan 8.270 nan 0.000 0.424 308 R N 0.039 120.501 120.500 -0.063 0.000 2.096 308 R HA -0.087 4.271 4.340 0.030 0.000 0.235 308 R C 1.169 177.478 176.300 0.014 0.000 1.127 308 R CA 0.808 56.891 56.100 -0.029 0.000 0.968 308 R CB -0.076 30.194 30.300 -0.051 0.000 0.861 308 R HN 0.130 nan 8.270 nan 0.000 0.440 309 L N 0.181 121.358 121.223 -0.078 0.000 2.688 309 L HA 0.152 4.510 4.340 0.030 0.000 0.234 309 L C 1.719 178.445 176.870 -0.239 0.000 1.192 309 L CA 0.185 54.914 54.840 -0.184 0.000 0.984 309 L CB 0.490 42.412 42.059 -0.228 0.000 1.232 309 L HN 0.176 nan 8.230 nan 0.000 0.465 310 G N -0.861 107.878 108.800 -0.103 0.000 2.443 310 G HA2 -0.251 3.727 3.960 0.030 0.000 0.219 310 G HA3 -0.251 3.727 3.960 0.030 0.000 0.219 310 G C 1.498 176.345 174.900 -0.089 0.000 1.131 310 G CA 0.727 45.773 45.100 -0.090 0.000 0.775 310 G HN 0.664 nan 8.290 nan 0.000 0.547 311 H N 0.619 119.640 119.070 -0.082 0.000 2.545 311 H HA -0.038 4.536 4.556 0.030 0.000 0.282 311 H C 1.999 177.278 175.328 -0.082 0.000 1.020 311 H CA 1.646 57.651 56.048 -0.072 0.000 1.243 311 H CB -0.703 29.022 29.762 -0.062 0.000 1.377 311 H HN 0.429 nan 8.280 nan 0.000 0.581 312 T N -3.780 110.451 114.554 -0.539 0.000 3.037 312 T HA 0.270 4.638 4.350 0.030 0.000 0.252 312 T C 1.823 176.371 174.700 -0.252 0.000 1.073 312 T CA 0.695 62.554 62.100 -0.402 0.000 1.091 312 T CB -0.295 68.264 68.868 -0.515 0.000 0.935 312 T HN 0.545 nan 8.240 nan 0.000 0.488 313 G N 1.778 110.445 108.800 -0.221 0.000 2.155 313 G HA2 -0.251 3.726 3.960 0.030 0.000 0.257 313 G HA3 -0.251 3.726 3.960 0.030 0.000 0.257 313 G C 0.030 174.814 174.900 -0.194 0.000 0.983 313 G CA 0.346 45.345 45.100 -0.167 0.000 0.676 313 G HN 0.588 nan 8.290 nan 0.000 0.528 314 M N 1.540 121.003 119.600 -0.228 0.000 2.185 314 M HA 0.293 4.791 4.480 0.030 0.000 0.357 314 M C -1.878 174.322 176.300 -0.167 0.000 1.260 314 M CA -1.568 53.599 55.300 -0.220 0.000 1.124 314 M CB 0.950 33.418 32.600 -0.219 0.000 1.600 314 M HN -0.054 nan 8.290 nan 0.000 0.467 315 P HA 0.066 nan 4.420 nan 0.000 0.260 315 P C 0.755 178.049 177.300 -0.010 0.000 1.651 315 P CA -0.178 62.883 63.100 -0.063 0.000 1.139 315 P CB -0.271 31.411 31.700 -0.031 0.000 1.756 316 V N 1.703 121.565 119.914 -0.086 0.000 2.809 316 V HA -0.113 4.025 4.120 0.030 0.000 0.256 316 V C 2.073 178.119 176.094 -0.081 0.000 1.080 316 V CA 0.942 63.182 62.300 -0.101 0.000 1.102 316 V CB -1.233 30.453 31.823 -0.228 0.000 0.705 316 V HN 0.203 nan 8.190 nan 0.000 0.475 317 R N 0.298 120.740 120.500 -0.096 0.000 2.235 317 R HA 0.099 4.457 4.340 0.030 0.000 0.213 317 R C 2.393 178.770 176.300 0.128 0.000 1.059 317 R CA 1.064 57.139 56.100 -0.042 0.000 0.997 317 R CB -0.193 30.069 30.300 -0.064 0.000 0.884 317 R HN 0.523 nan 8.270 nan 0.000 0.462 318 R N -0.374 120.212 120.500 0.144 0.000 2.254 318 R HA 0.170 4.528 4.340 0.030 0.000 0.195 318 R C 0.356 176.833 176.300 0.294 0.000 0.957 318 R CA 0.266 56.493 56.100 0.212 0.000 1.024 318 R CB 0.264 30.685 30.300 0.202 0.000 0.952 318 R HN 0.064 nan 8.270 nan 0.000 0.484 319 M N 2.010 121.787 119.600 0.296 0.000 2.108 319 M HA 0.164 4.662 4.480 0.030 0.000 0.347 319 M C -0.389 176.132 176.300 0.368 0.000 1.326 319 M CA -0.347 55.129 55.300 0.294 0.000 1.126 319 M CB 1.252 33.892 32.600 0.065 0.000 1.606 319 M HN -0.129 nan 8.290 nan 0.000 0.462 320 V N -0.074 120.007 119.914 0.279 0.000 3.158 320 V HA 0.953 5.091 4.120 0.030 0.000 0.311 320 V C 0.697 176.816 176.094 0.043 0.000 1.181 320 V CA -0.382 61.992 62.300 0.123 0.000 1.054 320 V CB 1.217 33.144 31.823 0.173 0.000 1.085 320 V HN 0.982 nan 8.190 nan 0.000 0.446 321 G N 0.366 109.087 108.800 -0.131 0.000 2.321 321 G HA2 -0.304 3.674 3.960 0.030 0.000 0.287 321 G HA3 -0.304 3.674 3.960 0.030 0.000 0.287 321 G C 0.220 174.908 174.900 -0.353 0.000 1.018 321 G CA 1.124 46.096 45.100 -0.214 0.000 0.855 321 G HN 1.253 nan 8.290 nan 0.000 0.507 322 Q N 0.022 119.600 119.800 -0.370 0.000 2.352 322 Q HA 0.462 4.819 4.340 0.030 0.000 0.260 322 Q C 0.590 176.472 176.000 -0.196 0.000 0.976 322 Q CA -0.201 55.471 55.803 -0.220 0.000 0.881 322 Q CB 0.344 29.033 28.738 -0.081 0.000 1.235 322 Q HN 0.853 nan 8.270 nan 0.000 0.419 323 H N 1.901 120.924 119.070 -0.078 0.000 2.747 323 H HA 0.754 5.328 4.556 0.030 0.000 0.371 323 H C -1.139 174.200 175.328 0.018 0.000 1.161 323 H CA -1.118 54.917 56.048 -0.022 0.000 1.167 323 H CB 1.486 31.204 29.762 -0.073 0.000 1.732 323 H HN 0.624 nan 8.280 nan 0.000 0.544 324 M N 1.570 121.235 119.600 0.109 0.000 2.414 324 M HA 0.436 4.934 4.480 0.030 0.000 0.287 324 M C -1.842 174.329 176.300 -0.215 0.000 1.181 324 M CA -0.237 54.993 55.300 -0.117 0.000 0.933 324 M CB 2.567 34.956 32.600 -0.352 0.000 1.732 324 M HN 0.882 nan 8.290 nan 0.000 0.486 325 T N 4.496 119.028 114.554 -0.036 0.000 2.848 325 T HA 0.577 4.945 4.350 0.030 0.000 0.285 325 T C -0.868 173.927 174.700 0.158 0.000 0.995 325 T CA -0.525 61.610 62.100 0.058 0.000 0.970 325 T CB 1.236 70.240 68.868 0.227 0.000 0.976 325 T HN 0.409 nan 8.240 nan 0.000 0.441 326 I N 3.667 124.376 120.570 0.232 0.000 2.304 326 I HA 0.308 4.496 4.170 0.030 0.000 0.291 326 I C 0.216 176.672 176.117 0.565 0.000 1.018 326 I CA -1.154 60.404 61.300 0.431 0.000 1.260 326 I CB 0.236 38.483 38.000 0.412 0.000 1.390 326 I HN 0.646 nan 8.210 nan 0.000 0.475 327 F N 10.104 130.379 119.950 0.542 0.000 2.602 327 F HA 0.132 4.678 4.527 0.032 0.000 0.367 327 F C -1.279 174.783 175.800 0.436 0.000 1.126 327 F CA -0.529 57.664 58.000 0.322 0.000 1.321 327 F CB 0.740 39.739 39.000 -0.003 0.000 1.094 327 F HN 0.388 nan 8.300 nan 0.000 0.594 328 P HA 0.017 nan 4.420 nan 0.000 0.220 328 P C 0.265 177.483 177.300 -0.135 0.000 1.154 328 P CA 1.095 63.617 63.100 -0.964 0.000 0.837 328 P CB 0.210 31.021 31.700 -1.481 0.000 0.815 329 T N -4.121 110.468 114.554 0.057 0.000 3.415 329 T HA 0.270 4.637 4.350 0.030 0.000 0.282 329 T C -0.195 174.627 174.700 0.203 0.000 1.007 329 T CA -0.484 61.815 62.100 0.331 0.000 0.958 329 T CB -1.510 67.534 68.868 0.293 0.000 1.171 329 T HN 0.027 nan 8.240 nan 0.000 0.500 330 C N 2.443 121.877 119.300 0.224 0.000 2.317 330 C HA 0.752 5.230 4.460 0.030 0.000 0.306 330 C C -0.022 175.054 174.990 0.144 0.000 1.087 330 C CA -0.212 58.909 59.018 0.171 0.000 1.529 330 C CB -1.346 26.620 27.740 0.377 0.000 1.880 330 C HN 0.625 nan 8.230 nan 0.000 0.417 331 S N 4.351 120.008 115.700 -0.073 0.000 2.593 331 S HA 0.951 5.438 4.470 0.030 0.000 0.297 331 S C -0.718 173.818 174.600 -0.107 0.000 1.112 331 S CA -0.342 57.770 58.200 -0.147 0.000 1.043 331 S CB 1.097 64.193 63.200 -0.174 0.000 1.054 331 S HN 0.807 nan 8.310 nan 0.000 0.516 332 F N -0.786 119.208 119.950 0.073 0.000 2.741 332 F HA 0.653 5.198 4.527 0.029 0.000 0.313 332 F C -1.845 174.078 175.800 0.205 0.000 1.153 332 F CA -1.430 56.604 58.000 0.057 0.000 0.931 332 F CB 0.914 39.911 39.000 -0.005 0.000 1.335 332 F HN 0.251 nan 8.300 nan 0.000 0.460 333 L N 1.898 123.324 121.223 0.337 0.000 2.408 333 L HA 0.408 4.765 4.340 0.030 0.000 0.257 333 L C -2.144 174.759 176.870 0.055 0.000 1.053 333 L CA -1.556 53.358 54.840 0.125 0.000 0.922 333 L CB 1.385 43.444 42.059 -0.001 0.000 1.261 333 L HN 0.378 nan 8.230 nan 0.000 0.458 334 P HA -0.163 nan 4.420 nan 0.000 0.216 334 P C 1.390 178.644 177.300 -0.078 0.000 1.153 334 P CA 1.475 64.659 63.100 0.139 0.000 0.858 334 P CB 0.177 32.013 31.700 0.227 0.000 0.789 335 T N -1.786 112.499 114.554 -0.448 0.000 2.867 335 T HA -0.061 4.306 4.350 0.030 0.000 0.268 335 T C 1.329 175.755 174.700 -0.458 0.000 1.057 335 T CA 1.136 62.633 62.100 -1.005 0.000 1.136 335 T CB -0.883 67.359 68.868 -1.043 0.000 0.874 335 T HN 0.190 nan 8.240 nan 0.000 0.466 336 F N 0.770 120.658 119.950 -0.103 0.000 2.749 336 F HA 0.271 4.816 4.527 0.029 0.000 0.300 336 F C 0.986 176.967 175.800 0.302 0.000 1.103 336 F CA -0.722 57.333 58.000 0.092 0.000 1.342 336 F CB -0.188 38.847 39.000 0.059 0.000 1.098 336 F HN -0.000 nan 8.300 nan 0.000 0.586 337 N N 0.799 119.684 118.700 0.308 0.000 2.778 337 N HA -0.259 4.499 4.740 0.030 0.000 0.249 337 N C -0.271 175.313 175.510 0.123 0.000 1.069 337 N CA 0.491 53.639 53.050 0.163 0.000 0.831 337 N CB -1.756 36.737 38.487 0.011 0.000 1.142 337 N HN 0.343 nan 8.380 nan 0.000 0.573 338 N N 0.623 119.420 118.700 0.161 0.000 2.520 338 N HA 0.367 5.125 4.740 0.030 0.000 0.273 338 N C -0.478 175.026 175.510 -0.010 0.000 1.155 338 N CA 0.014 53.112 53.050 0.080 0.000 0.967 338 N CB 0.709 39.225 38.487 0.048 0.000 1.092 338 N HN 0.304 nan 8.380 nan 0.000 0.457 339 I N 2.165 122.613 120.570 -0.204 0.000 2.722 339 I HA 0.475 4.663 4.170 0.030 0.000 0.295 339 I C -1.480 174.371 176.117 -0.444 0.000 1.161 339 I CA -0.650 60.449 61.300 -0.334 0.000 1.032 339 I CB 1.561 39.199 38.000 -0.603 0.000 1.244 339 I HN 0.586 nan 8.210 nan 0.000 0.421 340 R N 6.869 127.132 120.500 -0.395 0.000 2.584 340 R HA 0.692 5.049 4.340 0.030 0.000 0.276 340 R C -1.932 173.930 176.300 -0.731 0.000 1.046 340 R CA -0.877 54.887 56.100 -0.560 0.000 0.906 340 R CB 1.264 31.084 30.300 -0.802 0.000 1.215 340 R HN 0.589 nan 8.270 nan 0.000 0.449 341 I N 1.600 121.813 120.570 -0.595 0.000 2.377 341 I HA 0.403 4.591 4.170 0.030 0.000 0.293 341 I C -0.785 174.869 176.117 -0.771 0.000 0.987 341 I CA -0.792 60.145 61.300 -0.606 0.000 1.185 341 I CB 1.147 38.913 38.000 -0.389 0.000 1.341 341 I HN 0.496 nan 8.210 nan 0.000 0.455 342 W N 4.623 125.750 121.300 -0.288 0.000 2.349 342 W HA 0.424 5.099 4.660 0.026 0.000 0.309 342 W C -0.090 176.222 176.519 -0.346 0.000 1.083 342 W CA -0.603 56.591 57.345 -0.252 0.000 1.224 342 W CB 0.384 29.819 29.460 -0.041 0.000 1.256 342 W HN 0.337 nan 8.180 nan 0.000 0.461 343 H N 3.949 123.007 119.070 -0.020 0.000 2.519 343 H HA 0.261 4.833 4.556 0.028 0.000 0.316 343 H C -2.107 173.132 175.328 -0.149 0.000 1.065 343 H CA -2.454 53.466 56.048 -0.213 0.000 1.264 343 H CB 1.060 30.566 29.762 -0.427 0.000 1.413 343 H HN 0.085 nan 8.280 nan 0.000 0.465 344 P HA 0.150 nan 4.420 nan 0.000 0.276 344 P C 0.081 177.368 177.300 -0.021 0.000 1.230 344 P CA -0.488 62.571 63.100 -0.069 0.000 0.776 344 P CB 1.204 32.702 31.700 -0.337 0.000 0.888 345 R N 2.261 122.762 120.500 0.002 0.000 2.701 345 R HA 0.479 4.836 4.340 0.030 0.000 0.281 345 R C 0.540 176.729 176.300 -0.185 0.000 1.367 345 R CA -0.249 55.815 56.100 -0.060 0.000 1.510 345 R CB 0.337 30.613 30.300 -0.041 0.000 1.306 345 R HN 0.923 nan 8.270 nan 0.000 0.682 346 G N 2.054 110.540 108.800 -0.523 0.000 2.746 346 G HA2 -0.195 3.783 3.960 0.030 0.000 0.685 346 G HA3 -0.195 3.783 3.960 0.030 0.000 0.685 346 G C -1.970 172.419 174.900 -0.851 0.000 1.350 346 G CA -0.766 43.728 45.100 -1.010 0.000 0.837 346 G HN 0.080 nan 8.290 nan 0.000 0.564 347 P HA -0.020 nan 4.420 nan 0.000 0.226 347 P C 0.854 178.143 177.300 -0.019 0.000 1.153 347 P CA 1.102 64.115 63.100 -0.144 0.000 0.777 347 P CB 0.099 31.790 31.700 -0.015 0.000 0.794 348 N N -0.328 118.341 118.700 -0.052 0.000 2.214 348 N HA 0.088 4.846 4.740 0.030 0.000 0.214 348 N C 0.138 175.669 175.510 0.036 0.000 1.132 348 N CA 0.209 53.271 53.050 0.020 0.000 0.856 348 N CB 1.308 39.805 38.487 0.017 0.000 1.020 348 N HN 0.357 nan 8.380 nan 0.000 0.509 349 E N 0.874 121.088 120.200 0.024 0.000 2.372 349 E HA 0.413 4.781 4.350 0.030 0.000 0.279 349 E C -1.456 175.193 176.600 0.082 0.000 0.946 349 E CA -0.622 55.812 56.400 0.057 0.000 0.769 349 E CB 2.020 31.739 29.700 0.032 0.000 1.230 349 E HN 0.086 nan 8.360 nan 0.000 0.442 350 I N -1.171 119.472 120.570 0.121 0.000 3.042 350 I HA 0.606 4.794 4.170 0.030 0.000 0.310 350 I C -0.933 175.270 176.117 0.144 0.000 1.117 350 I CA -0.909 60.476 61.300 0.143 0.000 1.003 350 I CB 2.317 40.431 38.000 0.189 0.000 1.228 350 I HN 0.335 nan 8.210 nan 0.000 0.443 351 E N 2.237 122.524 120.200 0.146 0.000 2.176 351 E HA 0.494 4.862 4.350 0.030 0.000 0.267 351 E C -1.359 175.326 176.600 0.141 0.000 0.893 351 E CA -0.932 55.574 56.400 0.177 0.000 0.761 351 E CB 2.807 32.678 29.700 0.286 0.000 1.133 351 E HN 0.431 nan 8.360 nan 0.000 0.409 352 V N 3.467 123.332 119.914 -0.082 0.000 2.348 352 V HA 0.179 4.316 4.120 0.030 0.000 0.270 352 V C -0.870 175.068 176.094 -0.259 0.000 1.037 352 V CA -0.656 61.434 62.300 -0.350 0.000 0.872 352 V CB -0.047 31.210 31.823 -0.943 0.000 1.002 352 V HN 0.605 nan 8.190 nan 0.000 0.464 353 W N 3.855 124.898 121.300 -0.428 0.000 2.278 353 W HA 0.754 5.427 4.660 0.023 0.000 0.317 353 W C 0.187 176.619 176.519 -0.145 0.000 1.030 353 W CA -0.846 56.379 57.345 -0.199 0.000 1.334 353 W CB 1.411 30.827 29.460 -0.073 0.000 1.215 353 W HN 0.629 nan 8.180 nan 0.000 0.405 354 A N 5.087 128.000 122.820 0.155 0.000 2.350 354 A HA 0.973 5.310 4.320 0.030 0.000 0.324 354 A C -1.253 176.548 177.584 0.363 0.000 1.118 354 A CA -0.506 51.644 52.037 0.189 0.000 0.783 354 A CB 1.056 20.224 19.000 0.281 0.000 1.236 354 A HN 0.600 nan 8.150 nan 0.000 0.457 355 F N -0.500 119.529 119.950 0.132 0.000 2.745 355 F HA 0.866 5.409 4.527 0.028 0.000 0.316 355 F C -0.322 175.559 175.800 0.134 0.000 1.155 355 F CA -0.316 57.771 58.000 0.145 0.000 0.937 355 F CB 1.531 40.638 39.000 0.177 0.000 1.361 355 F HN 0.702 nan 8.300 nan 0.000 0.472 356 T N 0.143 114.825 114.554 0.214 0.000 2.906 356 T HA 0.764 5.131 4.350 0.030 0.000 0.295 356 T C -1.279 173.473 174.700 0.086 0.000 1.061 356 T CA -0.745 61.402 62.100 0.079 0.000 1.000 356 T CB 1.658 70.616 68.868 0.151 0.000 1.103 356 T HN 0.848 nan 8.240 nan 0.000 0.486 357 L N 2.096 123.313 121.223 -0.011 0.000 2.332 357 L HA 0.921 5.279 4.340 0.030 0.000 0.269 357 L C -0.443 176.339 176.870 -0.147 0.000 1.016 357 L CA -1.424 53.373 54.840 -0.072 0.000 0.809 357 L CB 2.021 44.037 42.059 -0.072 0.000 1.280 357 L HN 0.782 nan 8.230 nan 0.000 0.447 358 V N -2.925 116.890 119.914 -0.165 0.000 3.087 358 V HA 0.423 4.560 4.120 0.030 0.000 0.306 358 V C -1.120 174.901 176.094 -0.123 0.000 1.187 358 V CA -1.102 61.072 62.300 -0.211 0.000 0.999 358 V CB 1.999 33.729 31.823 -0.155 0.000 1.049 358 V HN 0.543 nan 8.190 nan 0.000 0.431 359 D N 1.916 122.268 120.400 -0.079 0.000 2.450 359 D HA 0.361 5.019 4.640 0.030 0.000 0.247 359 D C 1.268 177.559 176.300 -0.014 0.000 1.162 359 D CA 0.819 54.819 54.000 -0.001 0.000 0.879 359 D CB 2.021 42.882 40.800 0.100 0.000 1.163 359 D HN 0.931 nan 8.370 nan 0.000 0.472 360 A N 3.502 126.314 122.820 -0.013 0.000 1.940 360 A HA -0.225 4.113 4.320 0.030 0.000 0.219 360 A C 1.404 178.987 177.584 -0.003 0.000 1.176 360 A CA 1.671 53.698 52.037 -0.016 0.000 0.631 360 A CB -0.107 18.886 19.000 -0.012 0.000 0.814 360 A HN 0.616 nan 8.150 nan 0.000 0.446 361 D N -0.599 119.811 120.400 0.016 0.000 2.340 361 D HA 0.408 5.066 4.640 0.030 0.000 0.217 361 D C 0.577 176.906 176.300 0.047 0.000 1.081 361 D CA 0.358 54.374 54.000 0.027 0.000 0.842 361 D CB -0.645 40.172 40.800 0.028 0.000 0.934 361 D HN 0.383 nan 8.370 nan 0.000 0.511 362 A N 1.313 124.160 122.820 0.045 0.000 2.483 362 A HA 0.403 4.741 4.320 0.030 0.000 0.238 362 A C -2.159 175.419 177.584 -0.010 0.000 1.070 362 A CA -0.866 51.188 52.037 0.028 0.000 0.770 362 A CB -0.291 18.661 19.000 -0.080 0.000 1.008 362 A HN 0.068 nan 8.150 nan 0.000 0.497 363 P HA 0.150 nan 4.420 nan 0.000 0.267 363 P C 0.847 178.132 177.300 -0.024 0.000 1.200 363 P CA 0.690 63.786 63.100 -0.005 0.000 0.772 363 P CB 0.634 32.340 31.700 0.011 0.000 0.855 364 A N 3.051 125.867 122.820 -0.006 0.000 1.948 364 A HA -0.250 4.088 4.320 0.030 0.000 0.220 364 A C 1.796 179.380 177.584 -0.000 0.000 1.177 364 A CA 1.844 53.879 52.037 -0.003 0.000 0.636 364 A CB -1.034 17.967 19.000 0.002 0.000 0.815 364 A HN 0.597 nan 8.150 nan 0.000 0.449 365 E N -0.093 120.108 120.200 0.001 0.000 2.106 365 E HA -0.113 4.255 4.350 0.030 0.000 0.192 365 E C 1.768 178.371 176.600 0.005 0.000 0.984 365 E CA 1.072 57.477 56.400 0.008 0.000 0.806 365 E CB -0.188 29.520 29.700 0.014 0.000 0.750 365 E HN 0.564 nan 8.360 nan 0.000 0.458 366 I N 1.019 121.570 120.570 -0.032 0.000 2.353 366 I HA -0.164 4.024 4.170 0.030 0.000 0.248 366 I C 1.827 177.977 176.117 0.056 0.000 1.119 366 I CA 1.229 62.492 61.300 -0.062 0.000 1.417 366 I CB -0.716 37.076 38.000 -0.347 0.000 1.078 366 I HN 0.096 nan 8.210 nan 0.000 0.421 367 K N 0.481 120.889 120.400 0.013 0.000 2.097 367 K HA -0.229 4.108 4.320 0.030 0.000 0.206 367 K C 2.004 178.657 176.600 0.087 0.000 1.049 367 K CA 1.332 57.646 56.287 0.046 0.000 0.933 367 K CB -0.025 32.476 32.500 0.002 0.000 0.717 367 K HN 0.114 nan 8.250 nan 0.000 0.442 368 E N 1.254 121.490 120.200 0.060 0.000 2.107 368 E HA -0.141 4.227 4.350 0.030 0.000 0.191 368 E C 1.729 178.374 176.600 0.075 0.000 0.982 368 E CA 1.230 57.661 56.400 0.053 0.000 0.809 368 E CB 0.131 29.847 29.700 0.027 0.000 0.756 368 E HN 0.135 nan 8.360 nan 0.000 0.459 369 E N -0.520 119.736 120.200 0.094 0.000 2.072 369 E HA -0.158 4.209 4.350 0.030 0.000 0.191 369 E C 1.948 178.644 176.600 0.161 0.000 0.985 369 E CA 0.847 57.326 56.400 0.131 0.000 0.801 369 E CB -0.384 29.356 29.700 0.067 0.000 0.750 369 E HN 0.454 nan 8.360 nan 0.000 0.452 370 Y N 0.906 121.260 120.300 0.090 0.000 2.274 370 Y HA -0.145 4.422 4.550 0.029 0.000 0.290 370 Y C 2.683 178.641 175.900 0.098 0.000 1.145 370 Y CA 1.356 59.515 58.100 0.099 0.000 1.203 370 Y CB 0.027 38.529 38.460 0.069 0.000 0.984 370 Y HN -0.039 nan 8.280 nan 0.000 0.533 371 R N 0.345 120.971 120.500 0.209 0.000 2.057 371 R HA -0.126 4.232 4.340 0.030 0.000 0.229 371 R C 2.300 178.638 176.300 0.063 0.000 1.136 371 R CA 1.323 57.498 56.100 0.126 0.000 0.952 371 R CB -0.101 30.248 30.300 0.082 0.000 0.848 371 R HN 0.248 nan 8.270 nan 0.000 0.430 372 R N -0.829 119.673 120.500 0.002 0.000 2.083 372 R HA -0.164 4.194 4.340 0.030 0.000 0.237 372 R C 2.183 178.365 176.300 -0.196 0.000 1.137 372 R CA 2.066 58.089 56.100 -0.129 0.000 0.951 372 R CB -0.528 29.629 30.300 -0.238 0.000 0.851 372 R HN 0.467 nan 8.270 nan 0.000 0.434 373 H N -0.247 118.777 119.070 -0.077 0.000 2.495 373 H HA 0.062 4.636 4.556 0.030 0.000 0.287 373 H C 1.790 177.017 175.328 -0.168 0.000 1.033 373 H CA 0.844 56.798 56.048 -0.157 0.000 1.307 373 H CB 0.042 29.677 29.762 -0.212 0.000 1.401 373 H HN 0.242 nan 8.280 nan 0.000 0.555 374 N N 0.204 118.957 118.700 0.090 0.000 2.216 374 N HA -0.094 4.664 4.740 0.030 0.000 0.183 374 N C 1.674 177.233 175.510 0.081 0.000 1.017 374 N CA 0.972 54.130 53.050 0.180 0.000 0.861 374 N CB 0.150 38.802 38.487 0.275 0.000 0.986 374 N HN 0.302 nan 8.380 nan 0.000 0.428 375 I N 1.176 121.761 120.570 0.025 0.000 2.142 375 I HA -0.254 3.934 4.170 0.030 0.000 0.240 375 I C 2.722 178.787 176.117 -0.087 0.000 1.078 375 I CA 1.020 62.312 61.300 -0.014 0.000 1.343 375 I CB -0.218 37.766 38.000 -0.027 0.000 1.046 375 I HN 0.078 nan 8.210 nan 0.000 0.405 376 R N 0.791 121.205 120.500 -0.143 0.000 2.096 376 R HA -0.162 4.195 4.340 0.030 0.000 0.235 376 R C 1.924 178.089 176.300 -0.224 0.000 1.127 376 R CA 1.689 57.684 56.100 -0.175 0.000 0.968 376 R CB -0.027 30.148 30.300 -0.208 0.000 0.861 376 R HN 0.423 nan 8.270 nan 0.000 0.440 377 N N -0.960 117.492 118.700 -0.415 0.000 2.436 377 N HA -0.013 4.744 4.740 0.030 0.000 0.178 377 N C 0.341 175.469 175.510 -0.637 0.000 1.026 377 N CA 0.904 53.497 53.050 -0.762 0.000 0.880 377 N CB 0.307 37.739 38.487 -1.758 0.000 1.061 377 N HN 0.133 nan 8.380 nan 0.000 0.434 378 F N 0.681 120.654 119.950 0.038 0.000 2.764 378 F HA 0.335 4.879 4.527 0.028 0.000 0.310 378 F C 1.065 176.935 175.800 0.118 0.000 1.124 378 F CA -0.931 57.146 58.000 0.128 0.000 1.252 378 F CB -0.311 38.796 39.000 0.178 0.000 1.010 378 F HN -0.188 nan 8.300 nan 0.000 0.518 379 S N 0.101 115.843 115.700 0.070 0.000 2.671 379 S HA 0.678 5.166 4.470 0.030 0.000 0.272 379 S C 1.672 175.967 174.600 -0.508 0.000 1.174 379 S CA -0.107 58.020 58.200 -0.120 0.000 1.004 379 S CB 1.187 64.336 63.200 -0.085 0.000 1.077 379 S HN 0.124 nan 8.310 nan 0.000 0.553 380 A N 0.330 122.603 122.820 -0.911 0.000 1.940 380 A HA 0.146 4.484 4.320 0.030 0.000 0.219 380 A C 1.879 179.164 177.584 -0.499 0.000 1.176 380 A CA 1.579 52.944 52.037 -1.119 0.000 0.631 380 A CB -1.576 16.890 19.000 -0.890 0.000 0.814 380 A HN 1.226 nan 8.150 nan 0.000 0.446 381 G N -0.578 108.040 108.800 -0.302 0.000 3.523 381 G HA2 0.433 4.411 3.960 0.030 0.000 0.270 381 G HA3 0.433 4.411 3.960 0.030 0.000 0.270 381 G C 0.594 175.414 174.900 -0.132 0.000 1.134 381 G CA 0.388 45.382 45.100 -0.177 0.000 0.825 381 G HN 0.698 nan 8.290 nan 0.000 0.534 382 G N -0.145 108.575 108.800 -0.133 0.000 2.483 382 G HA2 0.335 4.313 3.960 0.030 0.000 0.248 382 G HA3 0.335 4.313 3.960 0.030 0.000 0.248 382 G C 1.279 176.160 174.900 -0.032 0.000 1.248 382 G CA 0.230 45.279 45.100 -0.086 0.000 0.838 382 G HN 0.521 nan 8.290 nan 0.000 0.566 383 V N -0.247 119.652 119.914 -0.024 0.000 2.913 383 V HA -0.014 4.124 4.120 0.030 0.000 0.260 383 V C 1.863 177.980 176.094 0.039 0.000 1.098 383 V CA 1.230 63.529 62.300 -0.001 0.000 1.121 383 V CB -0.956 30.858 31.823 -0.015 0.000 0.714 383 V HN 0.503 nan 8.190 nan 0.000 0.487 384 F N 1.078 120.975 119.950 -0.088 0.000 2.208 384 F HA 0.216 4.760 4.527 0.028 0.000 0.282 384 F C 2.485 178.415 175.800 0.218 0.000 1.071 384 F CA 1.452 59.480 58.000 0.046 0.000 1.228 384 F CB -0.662 38.270 39.000 -0.113 0.000 1.088 384 F HN 0.173 nan 8.300 nan 0.000 0.512 385 E N 0.668 121.104 120.200 0.393 0.000 2.171 385 E HA -0.252 4.116 4.350 0.030 0.000 0.197 385 E C 1.975 178.657 176.600 0.136 0.000 0.997 385 E CA 1.607 58.202 56.400 0.324 0.000 0.810 385 E CB -0.365 29.516 29.700 0.301 0.000 0.738 385 E HN 0.440 nan 8.360 nan 0.000 0.467 386 Q N -0.237 119.594 119.800 0.052 0.000 2.096 386 Q HA -0.213 4.145 4.340 0.030 0.000 0.208 386 Q C 1.627 177.602 176.000 -0.041 0.000 0.993 386 Q CA 1.852 57.644 55.803 -0.018 0.000 0.862 386 Q CB -0.153 28.561 28.738 -0.040 0.000 0.915 386 Q HN 0.392 nan 8.270 nan 0.000 0.416 387 D N 0.021 120.400 120.400 -0.035 0.000 2.194 387 D HA -0.100 4.558 4.640 0.030 0.000 0.204 387 D C 1.310 177.472 176.300 -0.230 0.000 0.964 387 D CA 0.731 54.651 54.000 -0.132 0.000 0.846 387 D CB -0.209 40.479 40.800 -0.186 0.000 0.962 387 D HN 0.215 nan 8.370 nan 0.000 0.490 388 D N 0.444 120.730 120.400 -0.190 0.000 2.097 388 D HA -0.105 4.553 4.640 0.030 0.000 0.195 388 D C 2.139 177.914 176.300 -0.876 0.000 0.989 388 D CA 1.348 55.010 54.000 -0.564 0.000 0.827 388 D CB -0.275 40.283 40.800 -0.403 0.000 0.966 388 D HN 0.263 nan 8.370 nan 0.000 0.456 389 G N 0.939 109.504 108.800 -0.392 0.000 2.418 389 G HA2 -0.287 3.690 3.960 0.030 0.000 0.217 389 G HA3 -0.287 3.690 3.960 0.030 0.000 0.217 389 G C 1.576 176.410 174.900 -0.111 0.000 1.158 389 G CA 0.914 45.928 45.100 -0.144 0.000 0.771 389 G HN 0.225 nan 8.290 nan 0.000 0.545 390 E N 1.233 121.353 120.200 -0.134 0.000 2.118 390 E HA -0.129 4.239 4.350 0.030 0.000 0.195 390 E C 2.125 178.647 176.600 -0.130 0.000 0.992 390 E CA 1.779 58.116 56.400 -0.105 0.000 0.804 390 E CB -0.563 29.073 29.700 -0.106 0.000 0.741 390 E HN 0.641 nan 8.360 nan 0.000 0.458 391 N N -0.920 117.645 118.700 -0.225 0.000 2.062 391 N HA -0.137 4.621 4.740 0.030 0.000 0.191 391 N C 1.382 176.836 175.510 -0.094 0.000 1.042 391 N CA 1.283 54.212 53.050 -0.200 0.000 0.845 391 N CB -0.301 38.018 38.487 -0.280 0.000 1.024 391 N HN 0.254 nan 8.380 nan 0.000 0.424 392 W N 1.169 122.356 121.300 -0.190 0.000 2.374 392 W HA -0.014 4.660 4.660 0.023 0.000 0.288 392 W C 2.040 178.427 176.519 -0.220 0.000 1.218 392 W CA 0.185 57.359 57.345 -0.284 0.000 1.245 392 W CB -1.271 28.087 29.460 -0.171 0.000 1.126 392 W HN -0.073 nan 8.180 nan 0.000 0.545 393 V N 0.683 120.651 119.914 0.091 0.000 2.343 393 V HA -0.256 3.882 4.120 0.030 0.000 0.247 393 V C 2.347 178.435 176.094 -0.009 0.000 1.051 393 V CA 1.988 64.319 62.300 0.051 0.000 1.036 393 V CB -0.625 31.228 31.823 0.050 0.000 0.654 393 V HN 0.057 nan 8.190 nan 0.000 0.451 394 E N -0.282 119.892 120.200 -0.043 0.000 2.158 394 E HA -0.054 4.314 4.350 0.030 0.000 0.191 394 E C 2.165 178.706 176.600 -0.097 0.000 0.982 394 E CA 0.902 57.266 56.400 -0.061 0.000 0.823 394 E CB -0.101 29.559 29.700 -0.066 0.000 0.766 394 E HN 0.590 nan 8.360 nan 0.000 0.468 395 I N 0.872 121.339 120.570 -0.171 0.000 2.142 395 I HA -0.294 3.894 4.170 0.030 0.000 0.240 395 I C 2.614 178.618 176.117 -0.188 0.000 1.078 395 I CA 1.127 62.263 61.300 -0.275 0.000 1.343 395 I CB -0.211 37.411 38.000 -0.630 0.000 1.046 395 I HN 0.037 nan 8.210 nan 0.000 0.405 396 Q N 1.000 120.711 119.800 -0.149 0.000 2.170 396 Q HA -0.190 4.168 4.340 0.030 0.000 0.203 396 Q C 2.131 178.134 176.000 0.005 0.000 0.976 396 Q CA 1.481 57.273 55.803 -0.018 0.000 0.858 396 Q CB -0.088 28.666 28.738 0.027 0.000 0.907 396 Q HN 0.131 nan 8.270 nan 0.000 0.433 397 K N -0.724 119.668 120.400 -0.012 0.000 2.026 397 K HA -0.059 4.279 4.320 0.030 0.000 0.208 397 K C 1.901 178.501 176.600 0.001 0.000 1.048 397 K CA 1.486 57.772 56.287 -0.000 0.000 0.929 397 K CB -0.814 31.681 32.500 -0.007 0.000 0.713 397 K HN 0.364 nan 8.250 nan 0.000 0.439 398 G N 1.055 109.844 108.800 -0.018 0.000 2.422 398 G HA2 -0.190 3.788 3.960 0.030 0.000 0.218 398 G HA3 -0.190 3.788 3.960 0.030 0.000 0.218 398 G C 1.549 176.454 174.900 0.008 0.000 1.146 398 G CA 0.433 45.526 45.100 -0.012 0.000 0.769 398 G HN 0.281 nan 8.290 nan 0.000 0.547 399 L N -0.017 121.216 121.223 0.018 0.000 2.622 399 L HA 0.097 4.455 4.340 0.030 0.000 0.233 399 L C 2.791 179.699 176.870 0.063 0.000 1.156 399 L CA 0.063 54.933 54.840 0.051 0.000 0.866 399 L CB -0.143 41.971 42.059 0.091 0.000 0.980 399 L HN 0.174 nan 8.230 nan 0.000 0.448 400 R N 0.212 120.744 120.500 0.053 0.000 2.189 400 R HA 0.018 4.375 4.340 0.030 0.000 0.218 400 R C 1.236 177.579 176.300 0.072 0.000 1.074 400 R CA 0.469 56.605 56.100 0.061 0.000 0.991 400 R CB -0.181 30.148 30.300 0.048 0.000 0.883 400 R HN 0.317 nan 8.270 nan 0.000 0.457 401 G N -0.731 108.108 108.800 0.065 0.000 2.539 401 G HA2 -0.057 3.921 3.960 0.030 0.000 0.258 401 G HA3 -0.057 3.921 3.960 0.030 0.000 0.258 401 G C -0.032 174.939 174.900 0.118 0.000 1.202 401 G CA -0.453 44.698 45.100 0.086 0.000 0.851 401 G HN 0.137 nan 8.290 nan 0.000 0.556 402 Y N 0.713 121.029 120.300 0.026 0.000 2.153 402 Y HA -0.016 4.551 4.550 0.028 0.000 0.289 402 Y C 2.532 178.448 175.900 0.027 0.000 1.127 402 Y CA 1.841 59.959 58.100 0.028 0.000 1.131 402 Y CB 0.125 38.599 38.460 0.022 0.000 0.995 402 Y HN 0.349 nan 8.280 nan 0.000 0.505 403 K N 0.525 120.844 120.400 -0.134 0.000 2.211 403 K HA -0.013 4.325 4.320 0.030 0.000 0.203 403 K C 2.172 178.683 176.600 -0.149 0.000 1.050 403 K CA 0.978 57.131 56.287 -0.224 0.000 0.945 403 K CB -0.680 31.794 32.500 -0.043 0.000 0.732 403 K HN 0.447 nan 8.250 nan 0.000 0.451 404 A N 1.285 124.062 122.820 -0.071 0.000 2.172 404 A HA -0.103 4.235 4.320 0.030 0.000 0.216 404 A C 1.601 179.159 177.584 -0.043 0.000 1.154 404 A CA 1.192 53.204 52.037 -0.041 0.000 0.701 404 A CB -0.072 18.923 19.000 -0.008 0.000 0.789 404 A HN 0.190 nan 8.150 nan 0.000 0.465 405 K N -0.380 119.972 120.400 -0.080 0.000 2.387 405 K HA 0.069 4.407 4.320 0.030 0.000 0.203 405 K C 1.348 177.878 176.600 -0.117 0.000 1.030 405 K CA 0.670 56.923 56.287 -0.056 0.000 1.099 405 K CB 0.433 32.929 32.500 -0.007 0.000 0.863 405 K HN 0.545 nan 8.250 nan 0.000 0.529 406 S N -0.372 115.208 115.700 -0.199 0.000 2.503 406 S HA 0.100 4.588 4.470 0.030 0.000 0.215 406 S C 0.644 175.172 174.600 -0.119 0.000 1.003 406 S CA -0.179 57.882 58.200 -0.232 0.000 0.910 406 S CB 0.276 63.233 63.200 -0.405 0.000 0.790 406 S HN 0.125 nan 8.310 nan 0.000 0.514 407 Q N 1.648 121.397 119.800 -0.085 0.000 2.394 407 Q HA 0.526 4.883 4.340 0.030 0.000 0.273 407 Q C -2.877 173.100 176.000 -0.038 0.000 1.089 407 Q CA -2.614 53.158 55.803 -0.052 0.000 0.812 407 Q CB 2.346 31.056 28.738 -0.046 0.000 1.353 407 Q HN 0.220 nan 8.270 nan 0.000 0.438 408 P HA 0.098 nan 4.420 nan 0.000 0.272 408 P C -0.892 176.388 177.300 -0.032 0.000 1.223 408 P CA -0.038 63.041 63.100 -0.036 0.000 0.784 408 P CB 0.775 32.453 31.700 -0.036 0.000 0.923 409 L N 1.724 122.924 121.223 -0.038 0.000 2.334 409 L HA 0.311 4.669 4.340 0.030 0.000 0.277 409 L C 1.031 177.878 176.870 -0.038 0.000 1.075 409 L CA -0.688 54.134 54.840 -0.030 0.000 0.804 409 L CB 0.290 42.338 42.059 -0.018 0.000 1.174 409 L HN 0.379 nan 8.230 nan 0.000 0.438 410 N N 1.613 120.301 118.700 -0.020 0.000 2.405 410 N HA 0.308 5.066 4.740 0.030 0.000 0.260 410 N C -0.185 175.316 175.510 -0.015 0.000 1.152 410 N CA 0.016 53.057 53.050 -0.016 0.000 0.948 410 N CB 0.831 39.316 38.487 -0.003 0.000 1.111 410 N HN 0.713 nan 8.380 nan 0.000 0.485 411 A N 3.654 126.457 122.820 -0.027 0.000 2.985 411 A HA 0.172 4.510 4.320 0.030 0.000 0.303 411 A C 0.503 178.077 177.584 -0.016 0.000 1.048 411 A CA -0.426 51.601 52.037 -0.017 0.000 1.016 411 A CB 0.138 19.117 19.000 -0.034 0.000 1.118 411 A HN 0.811 nan 8.150 nan 0.000 0.529 412 Q N -0.427 119.361 119.800 -0.020 0.000 2.319 412 Q HA 0.212 4.569 4.340 0.030 0.000 0.202 412 Q C 0.544 176.526 176.000 -0.030 0.000 0.896 412 Q CA -0.052 55.738 55.803 -0.022 0.000 0.942 412 Q CB 0.244 28.970 28.738 -0.019 0.000 1.083 412 Q HN 0.793 nan 8.270 nan 0.000 0.510 413 M N 0.487 120.060 119.600 -0.044 0.000 2.246 413 M HA 0.135 4.632 4.480 0.030 0.000 0.350 413 M C 0.495 176.771 176.300 -0.041 0.000 1.406 413 M CA 1.087 56.346 55.300 -0.069 0.000 1.089 413 M CB 0.295 32.809 32.600 -0.143 0.000 1.782 413 M HN 0.403 nan 8.290 nan 0.000 0.457 414 G N 4.384 113.170 108.800 -0.022 0.000 2.221 414 G HA2 -0.248 3.730 3.960 0.030 0.000 0.265 414 G HA3 -0.248 3.730 3.960 0.030 0.000 0.265 414 G C -0.509 174.386 174.900 -0.008 0.000 1.041 414 G CA -0.108 44.992 45.100 -0.000 0.000 0.807 414 G HN 0.674 nan 8.290 nan 0.000 0.502 415 L N 0.566 121.782 121.223 -0.013 0.000 2.433 415 L HA 0.541 4.899 4.340 0.030 0.000 0.275 415 L C 1.586 178.450 176.870 -0.010 0.000 1.128 415 L CA 1.569 56.401 54.840 -0.015 0.000 0.875 415 L CB 0.478 42.528 42.059 -0.016 0.000 1.171 415 L HN 1.452 nan 8.230 nan 0.000 0.463 416 G N 3.983 112.777 108.800 -0.011 0.000 2.155 416 G HA2 -0.340 3.638 3.960 0.030 0.000 0.257 416 G HA3 -0.340 3.638 3.960 0.030 0.000 0.257 416 G C 1.212 176.115 174.900 0.005 0.000 0.983 416 G CA 0.717 45.815 45.100 -0.005 0.000 0.676 416 G HN 0.655 nan 8.290 nan 0.000 0.528 417 R N -0.126 120.379 120.500 0.009 0.000 2.312 417 R HA 0.240 4.598 4.340 0.030 0.000 0.205 417 R C 0.854 177.176 176.300 0.036 0.000 0.904 417 R CA 0.571 56.684 56.100 0.022 0.000 1.052 417 R CB 0.292 30.607 30.300 0.025 0.000 1.014 417 R HN 0.368 nan 8.270 nan 0.000 0.503 418 S N 1.192 116.909 115.700 0.028 0.000 2.632 418 S HA 0.249 4.737 4.470 0.030 0.000 0.271 418 S C -0.368 174.267 174.600 0.058 0.000 1.260 418 S CA -0.688 57.538 58.200 0.042 0.000 1.010 418 S CB 1.527 64.736 63.200 0.015 0.000 0.965 418 S HN 0.119 nan 8.310 nan 0.000 0.534 419 Q N -0.908 118.948 119.800 0.092 0.000 2.418 419 Q HA 0.537 4.895 4.340 0.030 0.000 0.282 419 Q C -0.572 175.511 176.000 0.138 0.000 1.044 419 Q CA -0.947 54.916 55.803 0.100 0.000 0.813 419 Q CB 0.491 29.287 28.738 0.096 0.000 1.428 419 Q HN 0.493 nan 8.270 nan 0.000 0.402 420 T N -2.515 112.113 114.554 0.123 0.000 3.260 420 T HA 0.528 4.896 4.350 0.030 0.000 0.254 420 T C 0.395 175.184 174.700 0.149 0.000 0.951 420 T CA 0.103 62.292 62.100 0.148 0.000 0.918 420 T CB -0.517 68.424 68.868 0.120 0.000 1.098 420 T HN 0.875 nan 8.240 nan 0.000 0.563 421 G N 0.260 109.156 108.800 0.161 0.000 4.867 421 G HA2 0.218 4.196 3.960 0.030 0.000 0.258 421 G HA3 0.218 4.196 3.960 0.030 0.000 0.258 421 G C -0.487 174.499 174.900 0.144 0.000 0.999 421 G CA -0.645 44.534 45.100 0.130 0.000 0.797 421 G HN 0.639 nan 8.290 nan 0.000 0.505 422 H N 1.990 121.141 119.070 0.134 0.000 2.803 422 H HA 0.279 4.853 4.556 0.030 0.000 0.330 422 H C -0.629 174.745 175.328 0.076 0.000 1.057 422 H CA -0.806 55.328 56.048 0.144 0.000 1.458 422 H CB 1.949 31.869 29.762 0.264 0.000 1.470 422 H HN 0.043 nan 8.280 nan 0.000 0.560 423 P HA -0.144 nan 4.420 nan 0.000 0.218 423 P C 0.271 177.537 177.300 -0.056 0.000 1.149 423 P CA 1.176 64.224 63.100 -0.088 0.000 0.817 423 P CB 0.609 32.212 31.700 -0.160 0.000 0.785 424 D N -0.979 119.416 120.400 -0.008 0.000 2.259 424 D HA 0.071 4.728 4.640 0.030 0.000 0.216 424 D C 0.430 176.442 176.300 -0.480 0.000 0.961 424 D CA 0.686 54.459 54.000 -0.379 0.000 0.878 424 D CB -0.171 40.145 40.800 -0.807 0.000 1.009 424 D HN 0.242 nan 8.370 nan 0.000 0.490 425 F N 1.987 122.129 119.950 0.320 0.000 2.449 425 F HA 0.364 4.910 4.527 0.030 0.000 0.342 425 F C -2.146 173.788 175.800 0.222 0.000 1.127 425 F CA -2.510 55.606 58.000 0.193 0.000 0.975 425 F CB 1.923 41.122 39.000 0.333 0.000 1.146 425 F HN -0.287 nan 8.300 nan 0.000 0.444 426 P HA 0.449 nan 4.420 nan 0.000 0.280 426 P C 0.278 177.784 177.300 0.343 0.000 1.244 426 P CA 0.234 63.456 63.100 0.204 0.000 0.784 426 P CB 1.603 33.323 31.700 0.033 0.000 0.913 427 G N 2.597 111.598 108.800 0.335 0.000 2.447 427 G HA2 -0.197 3.781 3.960 0.030 0.000 0.220 427 G HA3 -0.197 3.781 3.960 0.030 0.000 0.220 427 G C -0.680 174.440 174.900 0.367 0.000 1.261 427 G CA -0.740 44.606 45.100 0.410 0.000 1.000 427 G HN 0.667 nan 8.290 nan 0.000 0.515 428 N N 0.326 119.218 118.700 0.319 0.000 2.406 428 N HA 0.426 5.184 4.740 0.030 0.000 0.269 428 N C -0.146 175.469 175.510 0.174 0.000 1.210 428 N CA 0.238 53.389 53.050 0.167 0.000 0.966 428 N CB 0.451 38.954 38.487 0.026 0.000 1.293 428 N HN 0.700 nan 8.380 nan 0.000 0.491 429 V N 1.792 121.819 119.914 0.189 0.000 2.555 429 V HA 0.834 4.972 4.120 0.030 0.000 0.302 429 V C 0.907 177.043 176.094 0.069 0.000 1.038 429 V CA -0.613 61.774 62.300 0.145 0.000 0.887 429 V CB 1.463 33.414 31.823 0.212 0.000 0.991 429 V HN 0.664 nan 8.190 nan 0.000 0.434 430 G N 1.858 110.640 108.800 -0.030 0.000 3.222 430 G HA2 0.504 4.482 3.960 0.030 0.000 0.263 430 G HA3 0.504 4.482 3.960 0.030 0.000 0.263 430 G C -1.771 173.103 174.900 -0.043 0.000 1.312 430 G CA -0.644 44.454 45.100 -0.005 0.000 0.934 430 G HN 0.438 nan 8.290 nan 0.000 0.577 431 Y N -0.056 120.168 120.300 -0.128 0.000 2.304 431 Y HA 0.349 4.917 4.550 0.030 0.000 0.327 431 Y C 1.608 177.351 175.900 -0.261 0.000 1.209 431 Y CA -0.009 57.995 58.100 -0.159 0.000 1.299 431 Y CB 1.698 40.120 38.460 -0.063 0.000 1.249 431 Y HN 0.310 nan 8.280 nan 0.000 0.519 432 V N 6.077 125.359 119.914 -1.054 0.000 2.317 432 V HA -0.290 3.848 4.120 0.030 0.000 0.251 432 V C -0.038 175.578 176.094 -0.796 0.000 1.065 432 V CA 1.838 63.515 62.300 -1.038 0.000 1.049 432 V CB -0.704 30.424 31.823 -1.160 0.000 0.651 432 V HN 0.680 nan 8.190 nan 0.000 0.450 433 Y N 1.071 121.008 120.300 -0.605 0.000 2.650 433 Y HA 0.698 5.265 4.550 0.029 0.000 0.343 433 Y C 0.275 176.080 175.900 -0.159 0.000 1.078 433 Y CA -0.185 57.773 58.100 -0.236 0.000 1.356 433 Y CB -0.066 38.349 38.460 -0.076 0.000 1.204 433 Y HN 0.321 nan 8.280 nan 0.000 0.508 434 A N 1.789 124.591 122.820 -0.030 0.000 2.610 434 A HA 0.705 5.043 4.320 0.030 0.000 0.291 434 A C -0.337 177.225 177.584 -0.036 0.000 1.086 434 A CA -0.943 51.071 52.037 -0.039 0.000 0.677 434 A CB 1.252 20.231 19.000 -0.034 0.000 1.278 434 A HN 0.581 nan 8.150 nan 0.000 0.414 435 E N -0.201 119.980 120.200 -0.032 0.000 2.736 435 E HA 0.108 4.476 4.350 0.030 0.000 0.208 435 E C 0.405 176.998 176.600 -0.012 0.000 0.996 435 E CA -0.119 56.279 56.400 -0.005 0.000 1.104 435 E CB 0.827 30.533 29.700 0.010 0.000 1.111 435 E HN 0.653 nan 8.360 nan 0.000 0.455 436 E N 1.140 121.316 120.200 -0.040 0.000 2.072 436 E HA -0.100 4.268 4.350 0.030 0.000 0.190 436 E C 1.863 178.412 176.600 -0.086 0.000 0.982 436 E CA 1.516 57.879 56.400 -0.061 0.000 0.803 436 E CB -0.002 29.654 29.700 -0.073 0.000 0.755 436 E HN 0.288 nan 8.360 nan 0.000 0.453 437 A N 0.748 123.509 122.820 -0.099 0.000 1.930 437 A HA -0.005 4.333 4.320 0.030 0.000 0.217 437 A C 2.398 179.932 177.584 -0.083 0.000 1.175 437 A CA 1.884 53.846 52.037 -0.125 0.000 0.627 437 A CB -0.922 18.015 19.000 -0.105 0.000 0.815 437 A HN 0.371 nan 8.150 nan 0.000 0.443 438 A N 0.086 122.892 122.820 -0.023 0.000 1.858 438 A HA -0.185 4.152 4.320 0.030 0.000 0.216 438 A C 2.226 179.869 177.584 0.097 0.000 1.190 438 A CA 1.577 53.631 52.037 0.028 0.000 0.617 438 A CB -0.547 18.533 19.000 0.133 0.000 0.827 438 A HN 0.532 nan 8.150 nan 0.000 0.443 439 R N -0.920 119.634 120.500 0.090 0.000 2.117 439 R HA -0.146 4.212 4.340 0.030 0.000 0.243 439 R C 2.325 178.654 176.300 0.049 0.000 1.143 439 R CA 1.201 57.355 56.100 0.091 0.000 0.968 439 R CB -0.656 29.653 30.300 0.016 0.000 0.863 439 R HN 0.566 nan 8.270 nan 0.000 0.444 440 G N 0.673 109.444 108.800 -0.048 0.000 2.402 440 G HA2 -0.278 3.700 3.960 0.030 0.000 0.216 440 G HA3 -0.278 3.700 3.960 0.030 0.000 0.216 440 G C 1.393 176.208 174.900 -0.142 0.000 1.162 440 G CA 0.455 45.489 45.100 -0.110 0.000 0.777 440 G HN 0.186 nan 8.290 nan 0.000 0.539 441 M N -0.812 118.685 119.600 -0.172 0.000 2.117 441 M HA -0.017 4.480 4.480 0.030 0.000 0.262 441 M C 2.348 178.524 176.300 -0.206 0.000 1.065 441 M CA 1.381 56.540 55.300 -0.234 0.000 1.114 441 M CB -0.080 32.354 32.600 -0.276 0.000 1.361 441 M HN 0.401 nan 8.290 nan 0.000 0.408 442 Y N -1.851 118.438 120.300 -0.018 0.000 2.337 442 Y HA -0.223 4.344 4.550 0.028 0.000 0.293 442 Y C 2.402 178.343 175.900 0.068 0.000 1.123 442 Y CA 1.521 59.613 58.100 -0.012 0.000 1.201 442 Y CB -0.479 37.915 38.460 -0.111 0.000 1.011 442 Y HN 0.404 nan 8.280 nan 0.000 0.545 443 H N -1.136 117.977 119.070 0.072 0.000 2.357 443 H HA -0.192 4.382 4.556 0.030 0.000 0.301 443 H C 2.170 177.439 175.328 -0.099 0.000 1.082 443 H CA 2.216 58.260 56.048 -0.006 0.000 1.342 443 H CB -0.131 29.604 29.762 -0.045 0.000 1.389 443 H HN 0.362 nan 8.280 nan 0.000 0.511 444 H N -1.313 117.591 119.070 -0.276 0.000 2.357 444 H HA -0.133 4.441 4.556 0.029 0.000 0.301 444 H C 2.092 177.108 175.328 -0.519 0.000 1.082 444 H CA 1.877 57.582 56.048 -0.572 0.000 1.342 444 H CB -0.612 28.590 29.762 -0.934 0.000 1.389 444 H HN 0.544 nan 8.280 nan 0.000 0.511 445 W N 0.739 121.730 121.300 -0.514 0.000 2.317 445 W HA -0.318 4.359 4.660 0.029 0.000 0.318 445 W C 2.444 178.810 176.519 -0.254 0.000 1.227 445 W CA 2.318 59.539 57.345 -0.206 0.000 1.269 445 W CB -0.392 29.106 29.460 0.063 0.000 1.155 445 W HN 0.257 nan 8.180 nan 0.000 0.484 446 M N 1.024 120.605 119.600 -0.032 0.000 2.108 446 M HA -0.235 4.263 4.480 0.030 0.000 0.261 446 M C 1.952 177.982 176.300 -0.449 0.000 1.066 446 M CA 2.052 57.209 55.300 -0.239 0.000 1.107 446 M CB -0.820 31.737 32.600 -0.071 0.000 1.356 446 M HN 0.149 nan 8.290 nan 0.000 0.406 447 R N -0.593 119.600 120.500 -0.512 0.000 2.075 447 R HA -0.095 4.263 4.340 0.030 0.000 0.232 447 R C 2.237 178.223 176.300 -0.525 0.000 1.126 447 R CA 1.476 57.281 56.100 -0.493 0.000 0.963 447 R CB -0.317 29.688 30.300 -0.492 0.000 0.858 447 R HN 0.387 nan 8.270 nan 0.000 0.435 448 M N -0.025 119.176 119.600 -0.666 0.000 2.144 448 M HA -0.161 4.337 4.480 0.030 0.000 0.260 448 M C 2.086 178.067 176.300 -0.530 0.000 1.067 448 M CA 1.618 56.554 55.300 -0.606 0.000 1.095 448 M CB -0.423 31.849 32.600 -0.547 0.000 1.365 448 M HN 0.191 nan 8.290 nan 0.000 0.406 449 M N -1.059 118.165 119.600 -0.625 0.000 2.435 449 M HA -0.017 4.481 4.480 0.030 0.000 0.265 449 M C 2.185 178.246 176.300 -0.398 0.000 1.104 449 M CA 1.296 56.245 55.300 -0.585 0.000 1.140 449 M CB -0.847 31.207 32.600 -0.911 0.000 1.372 449 M HN 0.357 nan 8.290 nan 0.000 0.456 450 S N -0.684 114.799 115.700 -0.361 0.000 2.456 450 S HA 0.099 4.587 4.470 0.030 0.000 0.224 450 S C 0.568 175.048 174.600 -0.200 0.000 1.035 450 S CA -0.146 57.912 58.200 -0.237 0.000 0.940 450 S CB -0.089 62.989 63.200 -0.204 0.000 0.799 450 S HN 0.416 nan 8.310 nan 0.000 0.508 451 E N 2.990 123.043 120.200 -0.244 0.000 2.109 451 E HA 0.279 4.647 4.350 0.030 0.000 0.278 451 E C -1.857 174.603 176.600 -0.234 0.000 0.954 451 E CA -2.409 53.866 56.400 -0.208 0.000 0.779 451 E CB 1.581 31.159 29.700 -0.204 0.000 1.093 451 E HN 0.251 nan 8.360 nan 0.000 0.401 452 P HA -0.112 nan 4.420 nan 0.000 0.216 452 P C 0.492 177.686 177.300 -0.177 0.000 1.153 452 P CA 0.716 63.721 63.100 -0.159 0.000 0.844 452 P CB 0.441 32.084 31.700 -0.094 0.000 0.787 453 S N -1.714 113.904 115.700 -0.136 0.000 2.565 453 S HA 0.266 4.754 4.470 0.030 0.000 0.290 453 S C 0.299 174.850 174.600 -0.082 0.000 1.150 453 S CA -0.755 57.402 58.200 -0.072 0.000 1.058 453 S CB 0.310 63.511 63.200 0.002 0.000 1.032 453 S HN 0.018 nan 8.310 nan 0.000 0.510 454 W N 2.900 124.218 121.300 0.030 0.000 2.595 454 W HA 0.067 4.745 4.660 0.029 0.000 0.257 454 W C 2.344 178.883 176.519 0.032 0.000 1.267 454 W CA 0.485 57.860 57.345 0.050 0.000 1.300 454 W CB -0.198 29.295 29.460 0.055 0.000 1.120 454 W HN 0.913 nan 8.180 nan 0.000 0.618 455 A N -0.001 122.945 122.820 0.210 0.000 1.978 455 A HA -0.256 4.082 4.320 0.030 0.000 0.220 455 A C 1.953 179.598 177.584 0.101 0.000 1.170 455 A CA 2.510 54.624 52.037 0.128 0.000 0.636 455 A CB -1.081 17.967 19.000 0.080 0.000 0.810 455 A HN 0.312 nan 8.150 nan 0.000 0.448 456 T N -3.976 110.630 114.554 0.085 0.000 2.990 456 T HA 0.335 4.703 4.350 0.030 0.000 0.250 456 T C 1.610 176.377 174.700 0.112 0.000 1.041 456 T CA 0.452 62.594 62.100 0.070 0.000 1.010 456 T CB -0.132 68.751 68.868 0.025 0.000 1.003 456 T HN 0.223 nan 8.240 nan 0.000 0.499 457 L N 0.868 122.179 121.223 0.147 0.000 2.162 457 L HA 0.250 4.608 4.340 0.030 0.000 0.205 457 L C 1.345 178.536 176.870 0.535 0.000 1.086 457 L CA 0.317 55.302 54.840 0.242 0.000 0.778 457 L CB -0.202 41.800 42.059 -0.096 0.000 0.928 457 L HN 0.353 nan 8.230 nan 0.000 0.446 458 K N 0.788 121.437 120.400 0.415 0.000 2.319 458 K HA 0.237 4.575 4.320 0.030 0.000 0.265 458 K C -2.287 174.107 176.600 -0.344 0.000 1.000 458 K CA -1.371 54.932 56.287 0.027 0.000 0.943 458 K CB -0.392 32.120 32.500 0.018 0.000 0.950 458 K HN -0.212 nan 8.250 nan 0.000 0.485 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.717 63.100 -0.639 0.000 0.800 459 P CB 0.000 31.326 31.700 -0.623 0.000 0.726