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 3k8k_1_A DATA FIRST_RESID 43 DATA SEQUENCE QWTALTASPD TWDETKRADI SYQLLLYSFA DSDGDGYGDL NGVTQKLDYL DATA SEQUENCE NQLGVKALWL SPIHPCXSYH GYDVTDYTKV NPQLGTESDF DRLVTEAHNR DATA SEQUENCE GIKIYLDYVX NHTGTAHPWF TEASSSSESP YRNYYSFSED PKTDIAAGKI DATA SEQUENCE AXITQEGAAG YNAAEWFQVS DETAAVKGLL KFTLDWSNAP SPILVVSTGT DATA SEQUENCE KADEDNPDTG TDNAKYLYYG EDICKKFYDK GNNIYELTVD FESTWGLLIR DATA SEQUENCE TSNASFWPSG TKYGASSSSE KLALNKDFKL TNAGNPANIX FDSQQITYFH DATA SEQUENCE SHFCTDWFAD LNYGPVDQAG ESPAYQAIAD AAKGWIARGV DGLRLDAVKH DATA SEQUENCE IYHSETSEEN PRFLKXFYED XNAYYKQKGH TDDFYXIGEV LSEYDKVAPY DATA SEQUENCE YKGLPALFEF SFWYRLEWGI NNSTGCYFAK DILSYQQKYA NYRSDYIEAT DATA SEQUENCE KLSNHDEDRT SSKLGKSADK CKLAAAVLLT SAGHPYIYYG EELGLYGTKD DATA SEQUENCE NGDEYVRSPX LWGDSYTTNY TDKTDATVSK NVKTVADQQA DTHSLLNIYF DATA SEQUENCE SLTRLRNTYP ALAEGNXTKH SVYNESQEKD YKPIAAWYXT KDNEKLLVIH DATA SEQUENCE NFGGTAXQLP LTDKIEKVLF VNGETQQNTD SDSYTLKLGG YASVVFKLGN 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 43 Q HA 0.000 nan 4.340 nan 0.000 0.214 43 Q C 0.000 175.824 176.000 -0.294 0.000 1.003 43 Q CA 0.000 55.748 55.803 -0.092 0.000 1.022 43 Q CB 0.000 28.706 28.738 -0.054 0.000 1.108 44 W N 1.265 122.545 121.300 -0.033 0.000 2.475 44 W HA 0.549 5.209 4.660 0.001 0.000 0.320 44 W C -0.069 176.431 176.519 -0.033 0.000 1.022 44 W CA -0.389 56.931 57.345 -0.043 0.000 1.240 44 W CB 2.139 31.574 29.460 -0.043 0.000 1.328 44 W HN 0.392 nan 8.180 nan 0.000 0.439 45 T N 2.015 116.637 114.554 0.114 0.000 2.888 45 T HA 0.770 5.121 4.350 0.002 0.000 0.284 45 T C 0.118 174.877 174.700 0.098 0.000 1.017 45 T CA -0.529 61.621 62.100 0.083 0.000 1.022 45 T CB 0.779 69.663 68.868 0.028 0.000 1.013 45 T HN 0.488 nan 8.240 nan 0.000 0.465 46 A N 4.311 127.177 122.820 0.077 0.000 2.425 46 A HA 0.583 4.903 4.320 0.002 0.000 0.242 46 A C 0.281 177.903 177.584 0.064 0.000 1.077 46 A CA -0.456 51.620 52.037 0.065 0.000 0.781 46 A CB -0.086 18.939 19.000 0.042 0.000 1.020 46 A HN 0.877 nan 8.150 nan 0.000 0.494 47 L N 0.948 122.207 121.223 0.060 0.000 2.399 47 L HA 0.488 4.829 4.340 0.002 0.000 0.266 47 L C 0.114 176.999 176.870 0.025 0.000 1.114 47 L CA -0.313 54.566 54.840 0.067 0.000 0.804 47 L CB 1.082 43.181 42.059 0.066 0.000 1.146 47 L HN 0.663 nan 8.230 nan 0.000 0.451 48 T N 0.975 115.548 114.554 0.032 0.000 2.879 48 T HA 0.568 4.919 4.350 0.002 0.000 0.290 48 T C -0.276 174.427 174.700 0.005 0.000 0.993 48 T CA -0.503 61.604 62.100 0.012 0.000 0.975 48 T CB 1.838 70.723 68.868 0.028 0.000 0.981 48 T HN 0.694 nan 8.240 nan 0.000 0.439 49 A N 2.388 125.194 122.820 -0.022 0.000 2.309 49 A HA 0.679 5.000 4.320 0.002 0.000 0.298 49 A C 0.505 178.105 177.584 0.027 0.000 1.165 49 A CA -0.698 51.331 52.037 -0.014 0.000 0.821 49 A CB 0.324 19.292 19.000 -0.054 0.000 1.102 49 A HN 0.939 nan 8.150 nan 0.000 0.500 50 S N 2.616 118.348 115.700 0.053 0.000 2.235 50 S HA 0.462 4.933 4.470 0.002 0.000 0.152 50 S C -2.569 172.100 174.600 0.114 0.000 1.649 50 S CA -0.926 57.319 58.200 0.075 0.000 1.277 50 S CB 0.403 63.643 63.200 0.067 0.000 1.299 50 S HN 0.605 nan 8.310 nan 0.000 0.388 51 P HA 0.390 nan 4.420 nan 0.000 0.276 51 P C -0.711 176.733 177.300 0.241 0.000 1.244 51 P CA -0.170 63.082 63.100 0.253 0.000 0.801 51 P CB 0.671 32.531 31.700 0.266 0.000 1.006 52 D N 0.394 120.964 120.400 0.284 0.000 2.368 52 D HA 0.081 4.722 4.640 0.002 0.000 0.240 52 D C 0.252 176.622 176.300 0.117 0.000 1.169 52 D CA 0.545 54.620 54.000 0.126 0.000 0.906 52 D CB 0.152 40.948 40.800 -0.006 0.000 1.187 52 D HN 0.239 nan 8.370 nan 0.000 0.435 53 T N 1.366 115.971 114.554 0.085 0.000 2.870 53 T HA -0.001 4.350 4.350 0.002 0.000 0.300 53 T C -0.004 174.777 174.700 0.136 0.000 0.989 53 T CA -0.278 61.883 62.100 0.102 0.000 1.139 53 T CB 0.206 69.106 68.868 0.053 0.000 0.920 53 T HN 0.249 nan 8.240 nan 0.000 0.537 54 W N 4.616 125.904 121.300 -0.020 0.000 2.266 54 W HA 0.257 4.918 4.660 0.001 0.000 0.317 54 W C 0.514 177.009 176.519 -0.039 0.000 1.310 54 W CA -1.514 55.809 57.345 -0.036 0.000 1.207 54 W CB 0.276 29.726 29.460 -0.016 0.000 1.199 54 W HN 0.749 nan 8.180 nan 0.000 0.544 55 D N 2.550 122.685 120.400 -0.442 0.000 2.328 55 D HA -0.092 4.549 4.640 0.002 0.000 0.226 55 D C 0.266 176.040 176.300 -0.878 0.000 1.066 55 D CA 0.533 54.230 54.000 -0.505 0.000 0.861 55 D CB -0.271 40.363 40.800 -0.277 0.000 0.912 55 D HN 0.722 nan 8.370 nan 0.000 0.521 56 E N -1.835 117.172 120.200 -1.989 0.000 3.763 56 E HA -0.145 4.206 4.350 0.002 0.000 0.319 56 E C -0.630 175.419 176.600 -0.918 0.000 0.804 56 E CA 0.863 56.003 56.400 -2.100 0.000 1.196 56 E CB -2.178 26.931 29.700 -0.986 0.000 1.607 56 E HN 0.281 nan 8.360 nan 0.000 0.431 57 T N 1.359 115.610 114.554 -0.505 0.000 2.744 57 T HA 0.233 4.584 4.350 0.002 0.000 0.291 57 T C 0.220 175.126 174.700 0.343 0.000 0.957 57 T CA -0.423 61.661 62.100 -0.027 0.000 1.002 57 T CB 0.860 69.711 68.868 -0.028 0.000 0.919 57 T HN 0.038 nan 8.240 nan 0.000 0.468 58 K N 3.895 124.470 120.400 0.292 0.000 2.083 58 K HA 0.145 4.466 4.320 0.002 0.000 0.246 58 K C 1.355 178.042 176.600 0.145 0.000 1.160 58 K CA -0.166 56.285 56.287 0.274 0.000 1.060 58 K CB 0.391 32.997 32.500 0.176 0.000 1.417 58 K HN 0.445 nan 8.250 nan 0.000 0.329 59 R N 0.891 121.483 120.500 0.154 0.000 2.115 59 R HA -0.040 4.301 4.340 0.002 0.000 0.230 59 R C 0.914 177.228 176.300 0.022 0.000 1.111 59 R CA 0.652 56.799 56.100 0.080 0.000 0.976 59 R CB 0.019 30.371 30.300 0.088 0.000 0.870 59 R HN 0.421 nan 8.270 nan 0.000 0.445 60 A N 1.144 123.965 122.820 0.002 0.000 2.271 60 A HA 0.148 4.469 4.320 0.002 0.000 0.288 60 A C -0.787 176.751 177.584 -0.076 0.000 1.094 60 A CA -0.393 51.610 52.037 -0.057 0.000 0.828 60 A CB 0.658 19.622 19.000 -0.059 0.000 1.091 60 A HN 0.072 nan 8.150 nan 0.000 0.493 61 D N 0.626 120.936 120.400 -0.151 0.000 2.485 61 D HA 0.464 5.105 4.640 0.002 0.000 0.256 61 D C -0.872 175.383 176.300 -0.074 0.000 1.141 61 D CA 0.042 53.974 54.000 -0.114 0.000 0.942 61 D CB -0.120 40.575 40.800 -0.174 0.000 1.003 61 D HN 0.370 nan 8.370 nan 0.000 0.507 62 I N 1.830 122.359 120.570 -0.067 0.000 2.336 62 I HA 0.317 4.488 4.170 0.002 0.000 0.292 62 I C 0.164 176.208 176.117 -0.122 0.000 0.991 62 I CA -0.521 60.740 61.300 -0.065 0.000 1.227 62 I CB 1.665 39.649 38.000 -0.028 0.000 1.366 62 I HN 0.146 nan 8.210 nan 0.000 0.466 63 S N 4.874 120.416 115.700 -0.263 0.000 2.578 63 S HA 0.528 4.999 4.470 0.002 0.000 0.301 63 S C -1.157 173.375 174.600 -0.113 0.000 1.091 63 S CA -0.552 57.425 58.200 -0.371 0.000 1.032 63 S CB 1.727 64.300 63.200 -1.046 0.000 1.064 63 S HN 0.447 nan 8.310 nan 0.000 0.508 64 Y N 2.019 122.255 120.300 -0.106 0.000 2.350 64 Y HA 0.395 4.946 4.550 0.002 0.000 0.338 64 Y C -0.246 175.702 175.900 0.080 0.000 0.961 64 Y CA -0.465 57.641 58.100 0.009 0.000 1.100 64 Y CB 1.139 39.581 38.460 -0.030 0.000 1.179 64 Y HN 0.619 nan 8.280 nan 0.000 0.454 65 Q N 6.550 126.286 119.800 -0.106 0.000 2.271 65 Q HA 0.632 4.973 4.340 0.002 0.000 0.258 65 Q C -1.917 173.851 176.000 -0.387 0.000 0.936 65 Q CA -0.998 54.678 55.803 -0.210 0.000 0.909 65 Q CB 1.153 29.696 28.738 -0.326 0.000 1.253 65 Q HN 0.748 nan 8.270 nan 0.000 0.440 66 L N 0.943 121.889 121.223 -0.462 0.000 2.424 66 L HA 0.572 4.913 4.340 0.002 0.000 0.258 66 L C -1.855 174.627 176.870 -0.647 0.000 0.995 66 L CA -1.087 53.416 54.840 -0.562 0.000 0.821 66 L CB 1.217 42.833 42.059 -0.738 0.000 1.383 66 L HN 0.384 nan 8.230 nan 0.000 0.410 67 L N 3.280 124.023 121.223 -0.801 0.000 2.262 67 L HA 0.411 4.752 4.340 0.002 0.000 0.288 67 L C 1.177 177.502 176.870 -0.908 0.000 1.035 67 L CA -0.160 54.128 54.840 -0.919 0.000 0.820 67 L CB 0.717 42.112 42.059 -1.107 0.000 1.204 67 L HN 0.817 nan 8.230 nan 0.000 0.424 68 L N 3.039 123.880 121.223 -0.637 0.000 2.089 68 L HA -0.315 4.026 4.340 0.002 0.000 0.213 68 L C 2.040 178.685 176.870 -0.376 0.000 1.079 68 L CA 1.853 56.475 54.840 -0.363 0.000 0.758 68 L CB -0.621 41.329 42.059 -0.183 0.000 0.891 68 L HN 0.736 nan 8.230 nan 0.000 0.433 69 Y N -1.446 118.626 120.300 -0.381 0.000 2.439 69 Y HA -0.045 4.506 4.550 0.002 0.000 0.292 69 Y C 2.348 177.775 175.900 -0.789 0.000 1.130 69 Y CA 0.641 58.283 58.100 -0.764 0.000 1.254 69 Y CB -0.909 37.011 38.460 -0.900 0.000 1.000 69 Y HN 0.188 nan 8.280 nan 0.000 0.554 70 S N -2.214 113.115 115.700 -0.618 0.000 2.629 70 S HA 0.169 4.640 4.470 0.002 0.000 0.236 70 S C 1.037 175.529 174.600 -0.181 0.000 1.010 70 S CA -0.545 57.485 58.200 -0.284 0.000 0.981 70 S CB -0.864 62.271 63.200 -0.109 0.000 0.919 70 S HN 0.327 nan 8.310 nan 0.000 0.514 71 F N 3.080 122.806 119.950 -0.373 0.000 2.084 71 F HA 0.635 5.162 4.527 0.001 0.000 0.283 71 F C 0.812 176.729 175.800 0.195 0.000 1.141 71 F CA 0.667 58.549 58.000 -0.196 0.000 1.146 71 F CB -0.387 38.477 39.000 -0.227 0.000 1.035 71 F HN 0.313 nan 8.300 nan 0.000 0.485 72 A N 0.223 123.114 122.820 0.118 0.000 2.437 72 A HA 0.424 4.745 4.320 0.002 0.000 0.293 72 A C -1.832 175.839 177.584 0.145 0.000 1.038 72 A CA -0.523 51.563 52.037 0.081 0.000 0.708 72 A CB 0.671 19.523 19.000 -0.247 0.000 1.251 72 A HN 0.255 nan 8.150 nan 0.000 0.409 73 D N 1.859 122.353 120.400 0.157 0.000 2.313 73 D HA 0.418 5.059 4.640 0.002 0.000 0.239 73 D C 1.184 177.508 176.300 0.039 0.000 1.142 73 D CA 0.634 54.694 54.000 0.100 0.000 0.847 73 D CB 1.288 42.128 40.800 0.067 0.000 1.082 73 D HN 0.400 nan 8.370 nan 0.000 0.480 74 S N 2.129 117.861 115.700 0.053 0.000 2.497 74 S HA -0.032 4.439 4.470 0.002 0.000 0.218 74 S C 0.820 175.374 174.600 -0.077 0.000 1.023 74 S CA -0.007 58.180 58.200 -0.023 0.000 0.913 74 S CB 0.023 63.292 63.200 0.116 0.000 0.800 74 S HN 0.481 nan 8.310 nan 0.000 0.505 75 D N 0.618 121.004 120.400 -0.022 0.000 2.363 75 D HA 0.312 4.953 4.640 0.002 0.000 0.214 75 D C 1.282 177.565 176.300 -0.028 0.000 1.093 75 D CA 0.341 54.329 54.000 -0.020 0.000 0.837 75 D CB -0.487 40.322 40.800 0.016 0.000 0.948 75 D HN 0.505 nan 8.370 nan 0.000 0.507 76 G N 1.976 110.748 108.800 -0.048 0.000 2.198 76 G HA2 -0.315 3.646 3.960 0.002 0.000 0.260 76 G HA3 -0.315 3.646 3.960 0.002 0.000 0.260 76 G C 0.401 175.304 174.900 0.005 0.000 1.025 76 G CA 0.574 45.651 45.100 -0.039 0.000 0.769 76 G HN 0.543 nan 8.290 nan 0.000 0.507 77 D N -1.122 119.303 120.400 0.041 0.000 2.349 77 D HA 0.375 5.016 4.640 0.002 0.000 0.214 77 D C 1.835 178.198 176.300 0.105 0.000 1.063 77 D CA 0.506 54.543 54.000 0.062 0.000 0.847 77 D CB -0.442 40.398 40.800 0.067 0.000 0.933 77 D HN 1.467 nan 8.370 nan 0.000 0.513 78 G N -0.472 108.393 108.800 0.108 0.000 2.199 78 G HA2 -0.313 3.647 3.960 0.002 0.000 0.254 78 G HA3 -0.313 3.647 3.960 0.002 0.000 0.254 78 G C -0.264 174.773 174.900 0.229 0.000 0.982 78 G CA 0.259 45.441 45.100 0.136 0.000 0.632 78 G HN 0.445 nan 8.290 nan 0.000 0.529 79 Y N 1.622 121.978 120.300 0.094 0.000 2.360 79 Y HA 0.566 5.117 4.550 0.002 0.000 0.337 79 Y C 1.019 176.979 175.900 0.100 0.000 1.039 79 Y CA -0.099 58.073 58.100 0.120 0.000 1.109 79 Y CB 1.499 40.019 38.460 0.099 0.000 1.201 79 Y HN 0.334 nan 8.280 nan 0.000 0.458 80 G N 3.235 111.944 108.800 -0.152 0.000 2.544 80 G HA2 0.400 4.361 3.960 0.002 0.000 0.242 80 G HA3 0.400 4.361 3.960 0.002 0.000 0.242 80 G C -1.210 173.719 174.900 0.049 0.000 1.247 80 G CA -0.190 44.883 45.100 -0.045 0.000 0.840 80 G HN 0.774 nan 8.290 nan 0.000 0.578 81 D N -0.308 120.148 120.400 0.093 0.000 2.626 81 D HA 0.296 4.937 4.640 0.002 0.000 0.278 81 D C 1.142 177.501 176.300 0.099 0.000 1.211 81 D CA -0.973 53.096 54.000 0.115 0.000 0.903 81 D CB 0.975 41.854 40.800 0.131 0.000 1.408 81 D HN 0.192 nan 8.370 nan 0.000 0.454 82 L N -0.236 121.046 121.223 0.100 0.000 2.046 82 L HA -0.114 4.227 4.340 0.002 0.000 0.208 82 L C 1.693 178.607 176.870 0.073 0.000 1.077 82 L CA 1.154 56.049 54.840 0.092 0.000 0.747 82 L CB -0.569 41.566 42.059 0.127 0.000 0.896 82 L HN 0.438 nan 8.230 nan 0.000 0.432 83 N N 0.367 119.113 118.700 0.077 0.000 2.223 83 N HA -0.123 4.617 4.740 0.002 0.000 0.185 83 N C 1.848 177.402 175.510 0.073 0.000 1.016 83 N CA 1.354 54.442 53.050 0.063 0.000 0.863 83 N CB -0.581 37.944 38.487 0.064 0.000 0.983 83 N HN 0.370 nan 8.380 nan 0.000 0.429 84 G N 0.742 109.604 108.800 0.103 0.000 2.440 84 G HA2 -0.188 3.773 3.960 0.002 0.000 0.218 84 G HA3 -0.188 3.773 3.960 0.002 0.000 0.218 84 G C 1.706 176.636 174.900 0.050 0.000 1.154 84 G CA 0.813 45.981 45.100 0.114 0.000 0.767 84 G HN 0.194 nan 8.290 nan 0.000 0.552 85 V N 0.825 120.813 119.914 0.123 0.000 2.261 85 V HA -0.186 3.935 4.120 0.002 0.000 0.246 85 V C 3.139 179.255 176.094 0.038 0.000 1.047 85 V CA 2.387 64.775 62.300 0.147 0.000 1.015 85 V CB -1.089 30.763 31.823 0.049 0.000 0.642 85 V HN 0.381 nan 8.190 nan 0.000 0.446 86 T N -0.364 114.191 114.554 0.001 0.000 2.685 86 T HA -0.322 4.029 4.350 0.002 0.000 0.268 86 T C 1.770 176.440 174.700 -0.050 0.000 1.034 86 T CA 1.881 63.963 62.100 -0.029 0.000 1.149 86 T CB -0.331 68.522 68.868 -0.025 0.000 0.860 86 T HN 0.550 nan 8.240 nan 0.000 0.449 87 Q N -0.143 119.614 119.800 -0.072 0.000 2.482 87 Q HA 0.069 4.410 4.340 0.002 0.000 0.209 87 Q C 1.394 177.214 176.000 -0.301 0.000 0.961 87 Q CA 0.549 56.264 55.803 -0.146 0.000 0.945 87 Q CB 0.271 28.956 28.738 -0.089 0.000 1.012 87 Q HN 0.166 nan 8.270 nan 0.000 0.515 88 K N -0.179 120.077 120.400 -0.239 0.000 2.469 88 K HA 0.186 4.507 4.320 0.002 0.000 0.204 88 K C 1.163 177.763 176.600 -0.001 0.000 1.047 88 K CA -0.033 56.099 56.287 -0.257 0.000 1.072 88 K CB 0.696 32.971 32.500 -0.376 0.000 0.863 88 K HN 0.209 nan 8.250 nan 0.000 0.530 89 L N 0.836 122.051 121.223 -0.014 0.000 2.127 89 L HA -0.222 4.119 4.340 0.002 0.000 0.211 89 L C 1.315 178.191 176.870 0.011 0.000 1.089 89 L CA 1.307 56.149 54.840 0.003 0.000 0.757 89 L CB -0.238 41.806 42.059 -0.025 0.000 0.899 89 L HN 0.101 nan 8.230 nan 0.000 0.434 90 D N -1.066 119.335 120.400 0.002 0.000 2.178 90 D HA -0.213 4.428 4.640 0.002 0.000 0.202 90 D C 1.844 178.169 176.300 0.041 0.000 0.974 90 D CA 1.047 55.051 54.000 0.006 0.000 0.841 90 D CB -0.103 40.692 40.800 -0.009 0.000 0.953 90 D HN 0.374 nan 8.370 nan 0.000 0.478 91 Y N 1.456 121.747 120.300 -0.015 0.000 2.163 91 Y HA -0.102 4.449 4.550 0.001 0.000 0.288 91 Y C 2.087 178.029 175.900 0.071 0.000 1.136 91 Y CA 1.238 59.380 58.100 0.069 0.000 1.147 91 Y CB -0.374 38.172 38.460 0.143 0.000 0.987 91 Y HN -0.131 nan 8.280 nan 0.000 0.509 92 L N 0.507 121.760 121.223 0.051 0.000 2.191 92 L HA -0.228 4.113 4.340 0.002 0.000 0.212 92 L C 2.287 179.061 176.870 -0.159 0.000 1.103 92 L CA 1.599 56.349 54.840 -0.150 0.000 0.769 92 L CB -0.656 41.340 42.059 -0.105 0.000 0.908 92 L HN 0.395 nan 8.230 nan 0.000 0.438 93 N N -0.372 118.279 118.700 -0.083 0.000 2.459 93 N HA -0.162 4.579 4.740 0.002 0.000 0.181 93 N C 1.764 177.247 175.510 -0.045 0.000 1.046 93 N CA 0.357 53.381 53.050 -0.043 0.000 0.904 93 N CB 0.189 38.669 38.487 -0.012 0.000 0.964 93 N HN 0.477 nan 8.380 nan 0.000 0.444 94 Q N 0.128 119.858 119.800 -0.116 0.000 2.297 94 Q HA -0.017 4.324 4.340 0.002 0.000 0.204 94 Q C 1.534 177.507 176.000 -0.044 0.000 0.962 94 Q CA 0.639 56.347 55.803 -0.158 0.000 0.879 94 Q CB 0.233 28.790 28.738 -0.302 0.000 0.947 94 Q HN 0.436 nan 8.270 nan 0.000 0.462 95 L N -0.744 120.465 121.223 -0.023 0.000 2.591 95 L HA 0.132 4.473 4.340 0.002 0.000 0.228 95 L C 0.943 177.797 176.870 -0.027 0.000 1.133 95 L CA 0.174 55.042 54.840 0.047 0.000 0.880 95 L CB 0.021 42.065 42.059 -0.025 0.000 1.033 95 L HN 0.294 nan 8.230 nan 0.000 0.450 96 G N 1.360 110.130 108.800 -0.051 0.000 2.273 96 G HA2 -0.254 3.707 3.960 0.002 0.000 0.280 96 G HA3 -0.254 3.707 3.960 0.002 0.000 0.280 96 G C 0.273 175.152 174.900 -0.034 0.000 1.047 96 G CA 0.388 45.456 45.100 -0.054 0.000 0.869 96 G HN 0.281 nan 8.290 nan 0.000 0.502 97 V N -3.109 116.785 119.914 -0.034 0.000 2.649 97 V HA 0.625 4.746 4.120 0.002 0.000 0.292 97 V C 1.279 177.344 176.094 -0.048 0.000 1.055 97 V CA 0.050 62.327 62.300 -0.039 0.000 1.023 97 V CB 1.645 33.446 31.823 -0.036 0.000 0.992 97 V HN 0.200 nan 8.190 nan 0.000 0.480 98 K N 2.238 122.596 120.400 -0.069 0.000 2.356 98 K HA 0.557 4.877 4.320 0.002 0.000 0.195 98 K C 0.463 176.962 176.600 -0.168 0.000 1.037 98 K CA 0.835 57.073 56.287 -0.082 0.000 1.014 98 K CB 0.728 33.191 32.500 -0.062 0.000 0.815 98 K HN 1.018 nan 8.250 nan 0.000 0.507 99 A N 0.514 123.199 122.820 -0.225 0.000 2.612 99 A HA 0.586 4.906 4.320 0.002 0.000 0.293 99 A C -2.036 175.385 177.584 -0.270 0.000 1.075 99 A CA -0.766 51.027 52.037 -0.406 0.000 0.680 99 A CB 1.184 19.678 19.000 -0.845 0.000 1.279 99 A HN 0.005 nan 8.150 nan 0.000 0.411 100 L N 1.024 122.077 121.223 -0.284 0.000 2.333 100 L HA 0.603 4.944 4.340 0.002 0.000 0.280 100 L C -1.012 175.903 176.870 0.074 0.000 1.004 100 L CA -0.083 54.718 54.840 -0.066 0.000 0.820 100 L CB 1.593 43.601 42.059 -0.085 0.000 1.247 100 L HN 0.769 nan 8.230 nan 0.000 0.416 101 W N 6.724 128.060 121.300 0.060 0.000 2.291 101 W HA 0.583 5.243 4.660 0.001 0.000 0.312 101 W C -1.513 175.043 176.519 0.062 0.000 1.061 101 W CA -1.430 56.030 57.345 0.191 0.000 1.296 101 W CB 0.333 30.030 29.460 0.394 0.000 1.223 101 W HN 0.327 nan 8.180 nan 0.000 0.421 102 L N 6.429 127.829 121.223 0.295 0.000 2.357 102 L HA 0.353 4.694 4.340 0.002 0.000 0.273 102 L C 1.290 178.166 176.870 0.010 0.000 1.080 102 L CA -0.790 54.061 54.840 0.017 0.000 0.803 102 L CB 0.986 43.068 42.059 0.038 0.000 1.174 102 L HN 0.570 nan 8.230 nan 0.000 0.443 103 S N 1.787 117.368 115.700 -0.198 0.000 2.596 103 S HA 0.277 4.748 4.470 0.002 0.000 0.260 103 S C -2.468 172.052 174.600 -0.134 0.000 1.336 103 S CA -1.218 56.878 58.200 -0.174 0.000 0.993 103 S CB -0.021 63.022 63.200 -0.262 0.000 0.923 103 S HN 0.383 nan 8.310 nan 0.000 0.567 104 P HA 0.026 nan 4.420 nan 0.000 0.260 104 P C 0.488 177.618 177.300 -0.284 0.000 1.172 104 P CA -0.025 62.919 63.100 -0.259 0.000 0.760 104 P CB 0.082 31.575 31.700 -0.345 0.000 0.773 105 I N 0.961 121.238 120.570 -0.488 0.000 3.976 105 I HA 0.207 4.378 4.170 0.002 0.000 0.337 105 I C -0.056 175.818 176.117 -0.405 0.000 1.359 105 I CA -0.048 60.999 61.300 -0.422 0.000 1.098 105 I CB -1.578 36.156 38.000 -0.444 0.000 1.027 105 I HN 0.242 nan 8.210 nan 0.000 0.394 106 H N 2.022 120.999 119.070 -0.154 0.000 2.499 106 H HA 0.526 5.083 4.556 0.002 0.000 0.352 106 H C -2.403 172.855 175.328 -0.116 0.000 1.237 106 H CA -1.784 54.188 56.048 -0.125 0.000 1.343 106 H CB -0.043 29.603 29.762 -0.193 0.000 1.578 106 H HN 0.007 nan 8.280 nan 0.000 0.577 107 P HA -0.008 nan 4.420 nan 0.000 0.268 107 P C -0.769 176.486 177.300 -0.075 0.000 1.204 107 P CA 0.125 63.203 63.100 -0.037 0.000 0.768 107 P CB 0.387 32.046 31.700 -0.069 0.000 0.842 111 Y N 2.061 122.201 120.300 -0.266 0.000 2.193 111 Y HA -0.255 4.296 4.550 0.001 0.000 0.285 111 Y C 2.068 177.728 175.900 -0.400 0.000 1.166 111 Y CA 2.449 60.398 58.100 -0.251 0.000 1.181 111 Y CB -1.237 37.074 38.460 -0.249 0.000 0.976 111 Y HN 0.977 nan 8.280 nan 0.000 0.520 112 H N -0.975 117.358 119.070 -1.228 0.000 2.521 112 H HA 0.226 4.782 4.556 0.001 0.000 0.286 112 H C 2.032 177.209 175.328 -0.252 0.000 1.034 112 H CA 0.337 55.978 56.048 -0.677 0.000 1.278 112 H CB -0.789 28.629 29.762 -0.573 0.000 1.386 112 H HN 0.539 nan 8.280 nan 0.000 0.567 113 G N -0.296 108.380 108.800 -0.206 0.000 2.205 113 G HA2 -0.389 3.572 3.960 0.002 0.000 0.261 113 G HA3 -0.389 3.572 3.960 0.002 0.000 0.261 113 G C 0.547 175.355 174.900 -0.152 0.000 0.980 113 G CA 0.460 45.463 45.100 -0.162 0.000 0.632 113 G HN 0.536 nan 8.290 nan 0.000 0.533 114 Y N 1.905 122.384 120.300 0.297 0.000 2.553 114 Y HA 0.291 4.842 4.550 0.001 0.000 0.303 114 Y C 0.946 176.812 175.900 -0.058 0.000 1.194 114 Y CA 0.722 58.881 58.100 0.098 0.000 1.305 114 Y CB 0.239 38.704 38.460 0.008 0.000 1.045 114 Y HN 0.429 nan 8.280 nan 0.000 0.514 115 D N -1.473 119.018 120.400 0.153 0.000 2.634 115 D HA 0.223 4.864 4.640 0.002 0.000 0.318 115 D C -0.389 175.929 176.300 0.030 0.000 1.226 115 D CA -0.301 53.787 54.000 0.147 0.000 0.899 115 D CB -0.128 40.958 40.800 0.477 0.000 1.025 115 D HN -0.183 nan 8.370 nan 0.000 0.501 116 V N 1.171 121.028 119.914 -0.096 0.000 2.673 116 V HA 0.148 4.269 4.120 0.002 0.000 0.303 116 V C 1.647 177.599 176.094 -0.237 0.000 1.046 116 V CA 0.914 63.054 62.300 -0.267 0.000 1.126 116 V CB 1.010 32.429 31.823 -0.673 0.000 0.934 116 V HN 0.717 nan 8.190 nan 0.000 0.487 117 T N -1.600 112.760 114.554 -0.323 0.000 3.040 117 T HA 0.232 4.583 4.350 0.002 0.000 0.266 117 T C 0.044 174.234 174.700 -0.850 0.000 1.005 117 T CA 0.033 61.853 62.100 -0.467 0.000 0.906 117 T CB 0.188 68.874 68.868 -0.304 0.000 1.082 117 T HN 0.636 nan 8.240 nan 0.000 0.531 118 D N -0.043 119.975 120.400 -0.636 0.000 2.251 118 D HA 0.133 4.774 4.640 0.002 0.000 0.210 118 D C -0.769 175.326 176.300 -0.343 0.000 1.304 118 D CA -0.485 53.236 54.000 -0.465 0.000 0.912 118 D CB 0.322 40.955 40.800 -0.279 0.000 1.553 118 D HN 0.080 nan 8.370 nan 0.000 0.526 119 Y N 1.093 121.250 120.300 -0.238 0.000 2.632 119 Y HA -0.003 4.548 4.550 0.001 0.000 0.301 119 Y C 2.379 178.381 175.900 0.170 0.000 1.172 119 Y CA 1.254 59.184 58.100 -0.284 0.000 1.328 119 Y CB 0.296 38.702 38.460 -0.089 0.000 1.016 119 Y HN 0.387 nan 8.280 nan 0.000 0.529 120 T N -3.651 111.066 114.554 0.272 0.000 3.054 120 T HA 0.269 4.620 4.350 0.002 0.000 0.255 120 T C 0.409 175.222 174.700 0.187 0.000 1.035 120 T CA -0.251 61.970 62.100 0.202 0.000 0.941 120 T CB 0.211 69.122 68.868 0.072 0.000 1.026 120 T HN -0.004 nan 8.240 nan 0.000 0.533 121 K N 0.350 120.953 120.400 0.338 0.000 2.346 121 K HA 0.732 5.053 4.320 0.002 0.000 0.238 121 K C -1.314 175.539 176.600 0.423 0.000 1.039 121 K CA -1.039 55.424 56.287 0.293 0.000 0.861 121 K CB 2.539 35.113 32.500 0.123 0.000 1.278 121 K HN -0.119 nan 8.250 nan 0.000 0.460 122 V N 1.937 122.001 119.914 0.251 0.000 2.472 122 V HA 0.107 4.228 4.120 0.002 0.000 0.290 122 V C -0.069 176.074 176.094 0.082 0.000 1.037 122 V CA -0.908 61.476 62.300 0.140 0.000 0.908 122 V CB 1.337 33.242 31.823 0.136 0.000 0.985 122 V HN 0.657 nan 8.190 nan 0.000 0.454 123 N N 6.327 125.049 118.700 0.037 0.000 2.440 123 N HA 0.080 4.821 4.740 0.002 0.000 0.265 123 N C -1.713 173.824 175.510 0.044 0.000 1.239 123 N CA -1.328 51.740 53.050 0.030 0.000 0.909 123 N CB 1.507 40.005 38.487 0.019 0.000 1.066 123 N HN 0.286 nan 8.380 nan 0.000 0.474 124 P HA -0.143 nan 4.420 nan 0.000 0.219 124 P C 0.964 178.285 177.300 0.034 0.000 1.146 124 P CA 1.101 64.221 63.100 0.032 0.000 0.808 124 P CB 0.220 31.928 31.700 0.012 0.000 0.779 125 Q N -0.585 119.230 119.800 0.024 0.000 2.369 125 Q HA -0.054 4.286 4.340 0.002 0.000 0.206 125 Q C 1.577 177.651 176.000 0.122 0.000 0.963 125 Q CA 0.877 56.692 55.803 0.019 0.000 0.894 125 Q CB -0.384 28.313 28.738 -0.068 0.000 0.965 125 Q HN 0.251 nan 8.270 nan 0.000 0.475 126 L N -1.176 120.125 121.223 0.129 0.000 2.463 126 L HA 0.385 4.726 4.340 0.002 0.000 0.219 126 L C 0.940 177.883 176.870 0.123 0.000 1.088 126 L CA 0.286 55.216 54.840 0.151 0.000 0.849 126 L CB 0.725 42.856 42.059 0.120 0.000 1.012 126 L HN 0.305 nan 8.230 nan 0.000 0.468 127 G N -0.392 108.471 108.800 0.105 0.000 2.352 127 G HA2 0.164 4.125 3.960 0.002 0.000 0.283 127 G HA3 0.164 4.125 3.960 0.002 0.000 0.283 127 G C -0.893 174.067 174.900 0.101 0.000 1.308 127 G CA -0.131 45.032 45.100 0.104 0.000 0.892 127 G HN -0.043 nan 8.290 nan 0.000 0.504 128 T N -2.054 112.564 114.554 0.108 0.000 2.948 128 T HA 0.625 4.976 4.350 0.002 0.000 0.285 128 T C 0.922 175.711 174.700 0.149 0.000 1.019 128 T CA 0.211 62.373 62.100 0.105 0.000 1.013 128 T CB 2.005 70.922 68.868 0.082 0.000 1.117 128 T HN 0.406 nan 8.240 nan 0.000 0.533 129 E N 0.567 120.850 120.200 0.138 0.000 2.118 129 E HA -0.128 4.223 4.350 0.002 0.000 0.195 129 E C 2.175 178.899 176.600 0.206 0.000 0.992 129 E CA 1.412 57.919 56.400 0.179 0.000 0.804 129 E CB -0.653 29.119 29.700 0.119 0.000 0.741 129 E HN 0.684 nan 8.360 nan 0.000 0.458 130 S N 0.761 116.545 115.700 0.140 0.000 2.368 130 S HA -0.148 4.323 4.470 0.002 0.000 0.224 130 S C 1.467 176.138 174.600 0.117 0.000 1.029 130 S CA 1.231 59.499 58.200 0.114 0.000 0.988 130 S CB -0.072 63.174 63.200 0.076 0.000 0.838 130 S HN 0.091 nan 8.310 nan 0.000 0.462 131 D N 0.433 120.909 120.400 0.127 0.000 2.123 131 D HA -0.104 4.537 4.640 0.002 0.000 0.196 131 D C 1.528 177.907 176.300 0.132 0.000 0.992 131 D CA 1.050 55.117 54.000 0.112 0.000 0.833 131 D CB -0.520 40.351 40.800 0.118 0.000 0.954 131 D HN 0.506 nan 8.370 nan 0.000 0.455 132 F N 1.961 121.959 119.950 0.080 0.000 2.102 132 F HA -0.171 4.357 4.527 0.002 0.000 0.298 132 F C 1.804 177.655 175.800 0.086 0.000 1.105 132 F CA 1.371 59.429 58.000 0.097 0.000 1.239 132 F CB -0.071 39.034 39.000 0.175 0.000 0.991 132 F HN -0.184 nan 8.300 nan 0.000 0.474 133 D N 0.089 120.541 120.400 0.086 0.000 2.178 133 D HA -0.153 4.488 4.640 0.002 0.000 0.201 133 D C 2.324 178.553 176.300 -0.117 0.000 0.980 133 D CA 1.038 55.022 54.000 -0.027 0.000 0.842 133 D CB -0.330 40.529 40.800 0.100 0.000 0.948 133 D HN 0.413 nan 8.370 nan 0.000 0.472 134 R N -0.007 120.450 120.500 -0.071 0.000 2.115 134 R HA -0.044 4.297 4.340 0.002 0.000 0.226 134 R C 2.238 178.459 176.300 -0.131 0.000 1.100 134 R CA 0.253 56.310 56.100 -0.071 0.000 0.980 134 R CB -0.249 30.038 30.300 -0.022 0.000 0.875 134 R HN 0.140 nan 8.270 nan 0.000 0.445 135 L N 0.805 121.910 121.223 -0.196 0.000 2.056 135 L HA -0.100 4.241 4.340 0.002 0.000 0.207 135 L C 2.012 178.695 176.870 -0.313 0.000 1.078 135 L CA 1.512 56.218 54.840 -0.225 0.000 0.749 135 L CB -0.367 41.551 42.059 -0.236 0.000 0.901 135 L HN -0.151 nan 8.230 nan 0.000 0.433 136 V N -0.348 119.282 119.914 -0.473 0.000 2.255 136 V HA -0.326 3.795 4.120 0.002 0.000 0.247 136 V C 2.507 178.318 176.094 -0.472 0.000 1.051 136 V CA 2.334 64.309 62.300 -0.542 0.000 1.018 136 V CB -1.224 30.284 31.823 -0.525 0.000 0.641 136 V HN 0.555 nan 8.190 nan 0.000 0.445 137 T N -0.470 113.926 114.554 -0.263 0.000 2.652 137 T HA -0.201 4.150 4.350 0.002 0.000 0.267 137 T C 1.909 176.566 174.700 -0.073 0.000 1.039 137 T CA 1.644 63.673 62.100 -0.119 0.000 1.153 137 T CB -0.306 68.528 68.868 -0.057 0.000 0.863 137 T HN 0.438 nan 8.240 nan 0.000 0.428 138 E N 1.061 121.209 120.200 -0.087 0.000 2.110 138 E HA -0.020 4.331 4.350 0.002 0.000 0.193 138 E C 2.467 179.041 176.600 -0.043 0.000 0.988 138 E CA 1.080 57.448 56.400 -0.053 0.000 0.804 138 E CB -0.533 29.134 29.700 -0.056 0.000 0.745 138 E HN 0.526 nan 8.360 nan 0.000 0.458 139 A N 0.681 123.452 122.820 -0.083 0.000 1.873 139 A HA -0.173 4.148 4.320 0.002 0.000 0.215 139 A C 1.925 179.549 177.584 0.066 0.000 1.186 139 A CA 1.430 53.440 52.037 -0.045 0.000 0.616 139 A CB -0.895 18.045 19.000 -0.101 0.000 0.823 139 A HN 0.353 nan 8.150 nan 0.000 0.442 140 H N -0.356 118.691 119.070 -0.038 0.000 2.387 140 H HA -0.094 4.463 4.556 0.001 0.000 0.299 140 H C 1.535 176.855 175.328 -0.013 0.000 1.090 140 H CA 0.867 56.907 56.048 -0.015 0.000 1.332 140 H CB 0.088 29.855 29.762 0.007 0.000 1.386 140 H HN 0.422 nan 8.280 nan 0.000 0.516 141 N N 0.794 119.559 118.700 0.108 0.000 2.453 141 N HA -0.077 4.664 4.740 0.002 0.000 0.183 141 N C 1.067 176.592 175.510 0.025 0.000 1.041 141 N CA 0.841 53.920 53.050 0.049 0.000 0.900 141 N CB 0.024 38.526 38.487 0.025 0.000 0.961 141 N HN 0.405 nan 8.380 nan 0.000 0.443 142 R N -0.407 120.108 120.500 0.025 0.000 2.468 142 R HA 0.209 4.550 4.340 0.002 0.000 0.280 142 R C 0.493 176.800 176.300 0.012 0.000 0.963 142 R CA 0.144 56.250 56.100 0.008 0.000 1.083 142 R CB 0.435 30.733 30.300 -0.002 0.000 1.200 142 R HN 0.043 nan 8.270 nan 0.000 0.541 143 G N 1.981 110.793 108.800 0.021 0.000 2.246 143 G HA2 -0.261 3.700 3.960 0.002 0.000 0.273 143 G HA3 -0.261 3.700 3.960 0.002 0.000 0.273 143 G C -0.074 174.829 174.900 0.004 0.000 1.055 143 G CA -0.012 45.095 45.100 0.010 0.000 0.851 143 G HN 0.281 nan 8.290 nan 0.000 0.500 144 I N -0.146 120.435 120.570 0.019 0.000 2.447 144 I HA 0.339 4.509 4.170 0.002 0.000 0.287 144 I C 0.456 176.580 176.117 0.012 0.000 1.023 144 I CA -0.928 60.359 61.300 -0.021 0.000 1.083 144 I CB 1.681 39.656 38.000 -0.041 0.000 1.245 144 I HN -0.018 nan 8.210 nan 0.000 0.434 145 K N 5.679 126.020 120.400 -0.098 0.000 2.126 145 K HA 0.560 4.881 4.320 0.002 0.000 0.257 145 K C -0.719 175.727 176.600 -0.257 0.000 1.007 145 K CA -0.643 55.576 56.287 -0.113 0.000 0.928 145 K CB 1.440 33.784 32.500 -0.259 0.000 1.013 145 K HN 0.358 nan 8.250 nan 0.000 0.473 146 I N 2.959 123.455 120.570 -0.123 0.000 2.382 146 I HA 0.217 4.388 4.170 0.002 0.000 0.286 146 I C -1.010 175.155 176.117 0.081 0.000 1.002 146 I CA -0.721 60.529 61.300 -0.084 0.000 1.135 146 I CB 0.728 38.725 38.000 -0.004 0.000 1.288 146 I HN 0.446 nan 8.210 nan 0.000 0.448 147 Y N 5.897 126.262 120.300 0.109 0.000 2.377 147 Y HA 0.553 5.104 4.550 0.002 0.000 0.339 147 Y C 0.216 176.227 175.900 0.186 0.000 1.011 147 Y CA -1.207 56.965 58.100 0.120 0.000 1.093 147 Y CB 1.434 39.959 38.460 0.107 0.000 1.201 147 Y HN 0.305 nan 8.280 nan 0.000 0.455 148 L N 2.821 124.233 121.223 0.315 0.000 2.334 148 L HA 0.371 4.712 4.340 0.002 0.000 0.275 148 L C -0.005 177.023 176.870 0.264 0.000 1.036 148 L CA -0.923 54.044 54.840 0.211 0.000 0.807 148 L CB 1.145 43.219 42.059 0.024 0.000 1.231 148 L HN 0.521 nan 8.230 nan 0.000 0.438 149 D N 1.460 122.030 120.400 0.283 0.000 2.365 149 D HA 0.070 4.711 4.640 0.002 0.000 0.237 149 D C -1.222 175.286 176.300 0.348 0.000 1.190 149 D CA -0.003 54.202 54.000 0.342 0.000 0.867 149 D CB 0.387 41.431 40.800 0.407 0.000 1.050 149 D HN 0.175 nan 8.370 nan 0.000 0.491 150 Y N 3.912 124.338 120.300 0.210 0.000 2.353 150 Y HA 0.255 4.806 4.550 0.002 0.000 0.340 150 Y C -0.043 175.998 175.900 0.236 0.000 0.972 150 Y CA -0.606 57.643 58.100 0.248 0.000 1.157 150 Y CB 0.743 39.361 38.460 0.264 0.000 1.157 150 Y HN 0.087 nan 8.280 nan 0.000 0.495 154 H N -1.935 117.205 119.070 0.117 0.000 2.981 154 H HA 0.680 5.237 4.556 0.002 0.000 0.327 154 H C -0.900 174.508 175.328 0.134 0.000 1.342 154 H CA -0.293 55.830 56.048 0.124 0.000 1.123 154 H CB 0.874 30.702 29.762 0.109 0.000 1.851 154 H HN 0.080 nan 8.280 nan 0.000 0.531 155 T N -1.337 113.428 114.554 0.353 0.000 2.926 155 T HA 0.695 5.046 4.350 0.002 0.000 0.289 155 T C 0.612 175.452 174.700 0.233 0.000 1.054 155 T CA -0.540 61.725 62.100 0.275 0.000 1.015 155 T CB 1.472 70.540 68.868 0.335 0.000 1.167 155 T HN 1.055 nan 8.240 nan 0.000 0.526 156 G N 0.035 108.928 108.800 0.154 0.000 2.606 156 G HA2 0.399 4.360 3.960 0.002 0.000 0.252 156 G HA3 0.399 4.360 3.960 0.002 0.000 0.252 156 G C 1.060 175.942 174.900 -0.031 0.000 1.206 156 G CA -0.067 45.119 45.100 0.142 0.000 0.861 156 G HN 1.051 nan 8.290 nan 0.000 0.561 157 T N -1.875 112.568 114.554 -0.186 0.000 3.160 157 T HA 0.193 4.544 4.350 0.002 0.000 0.257 157 T C 1.837 176.422 174.700 -0.192 0.000 1.147 157 T CA 0.946 62.729 62.100 -0.528 0.000 1.064 157 T CB 0.259 68.731 68.868 -0.660 0.000 0.949 157 T HN 0.612 nan 8.240 nan 0.000 0.526 158 A N 0.674 123.431 122.820 -0.106 0.000 2.275 158 A HA 0.168 4.489 4.320 0.002 0.000 0.212 158 A C 0.864 178.440 177.584 -0.012 0.000 1.201 158 A CA -0.371 51.626 52.037 -0.065 0.000 0.843 158 A CB -0.612 18.315 19.000 -0.122 0.000 0.873 158 A HN 0.619 nan 8.150 nan 0.000 0.492 159 H N 0.958 119.994 119.070 -0.058 0.000 2.886 159 H HA 0.119 4.676 4.556 0.001 0.000 0.329 159 H C -1.820 173.489 175.328 -0.031 0.000 1.044 159 H CA -1.544 54.453 56.048 -0.084 0.000 1.456 159 H CB 1.144 30.870 29.762 -0.060 0.000 1.464 159 H HN 0.009 nan 8.280 nan 0.000 0.573 160 P HA -0.211 nan 4.420 nan 0.000 0.217 160 P C 1.215 178.627 177.300 0.186 0.000 1.151 160 P CA 1.352 64.489 63.100 0.062 0.000 0.849 160 P CB -0.021 31.634 31.700 -0.075 0.000 0.787 161 W N -1.481 119.979 121.300 0.267 0.000 2.338 161 W HA -0.103 4.558 4.660 0.002 0.000 0.304 161 W C 2.268 178.843 176.519 0.095 0.000 1.212 161 W CA 0.496 57.762 57.345 -0.132 0.000 1.264 161 W CB -1.934 27.462 29.460 -0.106 0.000 1.142 161 W HN -0.021 nan 8.180 nan 0.000 0.512 162 F N 1.260 121.381 119.950 0.285 0.000 2.259 162 F HA -0.164 4.364 4.527 0.002 0.000 0.298 162 F C 2.300 178.075 175.800 -0.042 0.000 1.088 162 F CA 2.028 59.992 58.000 -0.060 0.000 1.358 162 F CB -0.591 38.190 39.000 -0.367 0.000 1.040 162 F HN -0.302 nan 8.300 nan 0.000 0.505 163 T N 0.079 114.648 114.554 0.026 0.000 2.746 163 T HA -0.156 4.194 4.350 0.002 0.000 0.267 163 T C 1.787 176.406 174.700 -0.135 0.000 1.039 163 T CA 1.582 63.635 62.100 -0.078 0.000 1.142 163 T CB -0.175 68.680 68.868 -0.022 0.000 0.866 163 T HN 0.193 nan 8.240 nan 0.000 0.444 164 E N 1.249 121.383 120.200 -0.110 0.000 2.047 164 E HA 0.034 4.385 4.350 0.002 0.000 0.191 164 E C 2.618 179.186 176.600 -0.053 0.000 0.987 164 E CA 1.145 57.492 56.400 -0.088 0.000 0.799 164 E CB -0.704 28.891 29.700 -0.174 0.000 0.752 164 E HN 0.480 nan 8.360 nan 0.000 0.449 165 A N 1.590 124.406 122.820 -0.006 0.000 1.908 165 A HA -0.185 4.136 4.320 0.002 0.000 0.218 165 A C 2.371 179.796 177.584 -0.264 0.000 1.181 165 A CA 2.464 54.544 52.037 0.073 0.000 0.627 165 A CB -0.641 18.635 19.000 0.460 0.000 0.818 165 A HN 0.331 nan 8.150 nan 0.000 0.445 166 S N 0.025 115.422 115.700 -0.504 0.000 2.522 166 S HA -0.066 4.405 4.470 0.002 0.000 0.227 166 S C 1.842 176.175 174.600 -0.445 0.000 0.986 166 S CA 1.222 58.992 58.200 -0.716 0.000 0.929 166 S CB -0.552 62.063 63.200 -0.975 0.000 0.769 166 S HN 0.859 nan 8.310 nan 0.000 0.529 167 S N 0.535 116.057 115.700 -0.297 0.000 2.414 167 S HA 0.204 4.675 4.470 0.002 0.000 0.227 167 S C 0.695 175.200 174.600 -0.157 0.000 1.022 167 S CA 0.355 58.444 58.200 -0.185 0.000 0.958 167 S CB -0.281 62.848 63.200 -0.119 0.000 0.797 167 S HN 0.596 nan 8.310 nan 0.000 0.493 168 S N 0.054 115.653 115.700 -0.169 0.000 2.542 168 S HA 0.412 4.883 4.470 0.002 0.000 0.276 168 S C 0.469 174.995 174.600 -0.123 0.000 1.148 168 S CA -0.018 58.108 58.200 -0.123 0.000 0.886 168 S CB 1.175 64.336 63.200 -0.066 0.000 1.109 168 S HN 0.464 nan 8.310 nan 0.000 0.458 169 S N 2.421 118.058 115.700 -0.105 0.000 2.507 169 S HA 0.017 4.488 4.470 0.002 0.000 0.235 169 S C 0.889 175.478 174.600 -0.019 0.000 0.988 169 S CA 0.677 58.837 58.200 -0.066 0.000 0.944 169 S CB -0.249 62.927 63.200 -0.039 0.000 0.762 169 S HN 0.691 nan 8.310 nan 0.000 0.526 170 E N 1.498 121.686 120.200 -0.020 0.000 2.447 170 E HA 0.204 4.555 4.350 0.002 0.000 0.195 170 E C 0.692 177.297 176.600 0.009 0.000 1.028 170 E CA 0.034 56.432 56.400 -0.002 0.000 0.876 170 E CB 0.050 29.746 29.700 -0.006 0.000 0.885 170 E HN 0.520 nan 8.360 nan 0.000 0.500 171 S N 1.902 117.609 115.700 0.012 0.000 2.558 171 S HA 0.006 4.477 4.470 0.002 0.000 0.288 171 S C -1.713 172.915 174.600 0.047 0.000 1.318 171 S CA -1.010 57.218 58.200 0.047 0.000 1.056 171 S CB 0.875 64.115 63.200 0.066 0.000 0.853 171 S HN -0.172 nan 8.310 nan 0.000 0.505 172 P HA 0.039 nan 4.420 nan 0.000 0.230 172 P C -0.099 177.072 177.300 -0.215 0.000 1.158 172 P CA 0.953 63.983 63.100 -0.115 0.000 0.769 172 P CB 0.016 31.595 31.700 -0.203 0.000 0.807 173 Y N -1.700 118.569 120.300 -0.051 0.000 2.462 173 Y HA 0.152 4.703 4.550 0.001 0.000 0.261 173 Y C 2.342 178.297 175.900 0.092 0.000 1.146 173 Y CA -0.169 57.815 58.100 -0.193 0.000 1.283 173 Y CB -0.181 38.046 38.460 -0.389 0.000 1.090 173 Y HN -0.262 nan 8.280 nan 0.000 0.526 174 R N 1.429 122.079 120.500 0.250 0.000 2.159 174 R HA -0.250 4.091 4.340 0.002 0.000 0.252 174 R C 1.349 177.922 176.300 0.455 0.000 1.144 174 R CA 2.063 58.350 56.100 0.312 0.000 0.961 174 R CB -0.874 29.529 30.300 0.171 0.000 0.877 174 R HN 0.342 nan 8.270 nan 0.000 0.444 175 N N -0.630 118.274 118.700 0.339 0.000 2.515 175 N HA -0.095 4.646 4.740 0.002 0.000 0.191 175 N C 0.459 176.079 175.510 0.183 0.000 1.182 175 N CA 0.238 53.440 53.050 0.253 0.000 0.879 175 N CB 0.050 38.617 38.487 0.134 0.000 0.984 175 N HN 0.426 nan 8.380 nan 0.000 0.453 176 Y N -0.895 119.392 120.300 -0.022 0.000 2.561 176 Y HA -0.056 4.494 4.550 0.001 0.000 0.291 176 Y C 0.140 175.624 175.900 -0.694 0.000 1.141 176 Y CA 0.391 58.264 58.100 -0.377 0.000 1.303 176 Y CB 0.271 38.476 38.460 -0.425 0.000 1.015 176 Y HN 0.033 nan 8.280 nan 0.000 0.547 177 Y N -2.299 118.082 120.300 0.135 0.000 2.705 177 Y HA 0.415 4.965 4.550 0.001 0.000 0.332 177 Y C -0.103 175.684 175.900 -0.188 0.000 1.157 177 Y CA -1.779 56.268 58.100 -0.088 0.000 1.091 177 Y CB 1.136 39.476 38.460 -0.200 0.000 1.301 177 Y HN -0.492 nan 8.280 nan 0.000 0.488 178 S N 1.447 117.115 115.700 -0.053 0.000 2.461 178 S HA 0.561 5.032 4.470 0.002 0.000 0.322 178 S C -1.420 173.233 174.600 0.090 0.000 1.063 178 S CA -0.515 57.722 58.200 0.061 0.000 1.120 178 S CB -0.494 62.792 63.200 0.143 0.000 0.968 178 S HN 0.311 nan 8.310 nan 0.000 0.467 179 F N 1.574 121.794 119.950 0.450 0.000 2.492 179 F HA 0.763 5.291 4.527 0.002 0.000 0.327 179 F C 0.713 176.749 175.800 0.392 0.000 1.079 179 F CA -0.571 57.709 58.000 0.465 0.000 0.967 179 F CB 1.955 41.146 39.000 0.319 0.000 1.169 179 F HN 0.460 nan 8.300 nan 0.000 0.472 180 S N 0.632 116.684 115.700 0.587 0.000 2.542 180 S HA 0.285 4.756 4.470 0.002 0.000 0.276 180 S C -0.232 174.540 174.600 0.287 0.000 1.148 180 S CA -0.617 57.765 58.200 0.304 0.000 0.886 180 S CB 1.243 64.487 63.200 0.073 0.000 1.109 180 S HN 0.744 nan 8.310 nan 0.000 0.458 181 E N 1.145 121.451 120.200 0.176 0.000 2.447 181 E HA 0.107 4.458 4.350 0.002 0.000 0.195 181 E C -0.668 176.010 176.600 0.130 0.000 1.028 181 E CA 0.216 56.730 56.400 0.188 0.000 0.876 181 E CB 0.319 30.087 29.700 0.113 0.000 0.885 181 E HN 0.481 nan 8.360 nan 0.000 0.500 182 D N -0.583 119.799 120.400 -0.031 0.000 2.527 182 D HA 0.112 4.753 4.640 0.002 0.000 0.242 182 D C -2.285 173.771 176.300 -0.407 0.000 1.285 182 D CA -1.947 51.933 54.000 -0.200 0.000 0.886 182 D CB 1.012 41.723 40.800 -0.148 0.000 1.402 182 D HN -0.244 nan 8.370 nan 0.000 0.528 183 P HA -0.189 nan 4.420 nan 0.000 0.215 183 P C 1.382 178.146 177.300 -0.893 0.000 1.157 183 P CA 1.320 63.783 63.100 -1.062 0.000 0.874 183 P CB 0.395 31.000 31.700 -1.826 0.000 0.790 184 K N -0.982 118.703 120.400 -1.191 0.000 2.063 184 K HA -0.137 4.184 4.320 0.002 0.000 0.208 184 K C 1.856 178.147 176.600 -0.516 0.000 1.048 184 K CA 2.092 57.723 56.287 -1.094 0.000 0.928 184 K CB -0.626 31.148 32.500 -1.210 0.000 0.713 184 K HN 0.057 nan 8.250 nan 0.000 0.442 185 T N 1.119 115.426 114.554 -0.411 0.000 2.770 185 T HA -0.089 4.262 4.350 0.002 0.000 0.263 185 T C 1.218 175.801 174.700 -0.194 0.000 1.039 185 T CA 1.383 63.336 62.100 -0.245 0.000 1.142 185 T CB -0.312 68.442 68.868 -0.189 0.000 0.868 185 T HN 0.280 nan 8.240 nan 0.000 0.435 186 D N 0.970 121.244 120.400 -0.211 0.000 2.144 186 D HA -0.006 4.634 4.640 0.002 0.000 0.199 186 D C 2.055 178.283 176.300 -0.120 0.000 0.984 186 D CA 0.722 54.639 54.000 -0.139 0.000 0.834 186 D CB -0.302 40.422 40.800 -0.126 0.000 0.955 186 D HN 0.350 nan 8.370 nan 0.000 0.465 187 I N 1.075 121.541 120.570 -0.173 0.000 2.179 187 I HA -0.248 3.923 4.170 0.002 0.000 0.242 187 I C 2.450 178.519 176.117 -0.080 0.000 1.088 187 I CA 1.051 62.284 61.300 -0.111 0.000 1.357 187 I CB -0.167 37.761 38.000 -0.119 0.000 1.051 187 I HN -0.080 nan 8.210 nan 0.000 0.409 188 A N 0.484 123.242 122.820 -0.103 0.000 1.972 188 A HA -0.107 4.214 4.320 0.002 0.000 0.219 188 A C 2.341 179.894 177.584 -0.052 0.000 1.169 188 A CA 1.753 53.748 52.037 -0.071 0.000 0.635 188 A CB -0.653 18.294 19.000 -0.088 0.000 0.810 188 A HN 0.449 nan 8.150 nan 0.000 0.446 189 A N -1.791 120.994 122.820 -0.058 0.000 2.208 189 A HA 0.417 4.738 4.320 0.002 0.000 0.209 189 A C 1.714 179.286 177.584 -0.019 0.000 1.161 189 A CA 1.127 53.141 52.037 -0.037 0.000 0.782 189 A CB -0.881 18.094 19.000 -0.041 0.000 0.816 189 A HN 1.887 nan 8.150 nan 0.000 0.477 190 G N -0.275 108.515 108.800 -0.017 0.000 2.182 190 G HA2 -0.266 3.695 3.960 0.002 0.000 0.248 190 G HA3 -0.266 3.695 3.960 0.002 0.000 0.248 190 G C 0.618 175.527 174.900 0.016 0.000 1.042 190 G CA 0.683 45.785 45.100 0.004 0.000 0.775 190 G HN 0.538 nan 8.290 nan 0.000 0.501 191 K N -0.701 119.704 120.400 0.009 0.000 2.367 191 K HA 0.262 4.583 4.320 0.002 0.000 0.194 191 K C 0.723 177.354 176.600 0.051 0.000 1.027 191 K CA 0.080 56.383 56.287 0.027 0.000 1.075 191 K CB 0.525 33.034 32.500 0.016 0.000 0.845 191 K HN 0.368 nan 8.250 nan 0.000 0.529 192 I N 2.099 122.699 120.570 0.050 0.000 2.347 192 I HA 0.199 4.369 4.170 0.002 0.000 0.283 192 I C 0.714 176.877 176.117 0.077 0.000 1.058 192 I CA -0.798 60.552 61.300 0.083 0.000 1.202 192 I CB -0.064 37.997 38.000 0.100 0.000 1.386 192 I HN -0.016 nan 8.210 nan 0.000 0.475 196 T N -2.670 111.938 114.554 0.090 0.000 3.043 196 T HA 0.207 4.558 4.350 0.002 0.000 0.272 196 T C 0.861 175.597 174.700 0.060 0.000 0.990 196 T CA -0.020 62.118 62.100 0.063 0.000 0.897 196 T CB 0.315 69.225 68.868 0.069 0.000 1.111 196 T HN 0.267 nan 8.240 nan 0.000 0.529 197 Q N 0.703 120.551 119.800 0.080 0.000 2.179 197 Q HA 0.349 4.690 4.340 0.002 0.000 0.213 197 Q C 0.497 176.538 176.000 0.068 0.000 0.833 197 Q CA 0.187 56.031 55.803 0.067 0.000 0.990 197 Q CB 0.891 29.672 28.738 0.072 0.000 1.132 197 Q HN 0.699 nan 8.270 nan 0.000 0.493 198 E N -0.192 120.049 120.200 0.070 0.000 2.601 198 E HA 0.322 4.673 4.350 0.002 0.000 0.219 198 E C 0.459 177.086 176.600 0.044 0.000 0.964 198 E CA 0.170 56.612 56.400 0.070 0.000 1.050 198 E CB 1.018 30.786 29.700 0.113 0.000 1.068 198 E HN 0.340 nan 8.360 nan 0.000 0.496 199 G N 1.444 110.261 108.800 0.028 0.000 2.698 199 G HA2 -0.347 3.614 3.960 0.002 0.000 0.233 199 G HA3 -0.347 3.614 3.960 0.002 0.000 0.233 199 G C 0.844 175.749 174.900 0.008 0.000 1.352 199 G CA -0.310 44.799 45.100 0.014 0.000 0.879 199 G HN 0.287 nan 8.290 nan 0.000 0.567 200 A N -0.813 122.007 122.820 0.001 0.000 2.070 200 A HA 0.308 4.629 4.320 0.002 0.000 0.220 200 A C 2.879 180.486 177.584 0.037 0.000 1.159 200 A CA 2.976 55.012 52.037 -0.001 0.000 0.656 200 A CB -0.806 18.185 19.000 -0.015 0.000 0.800 200 A HN 2.426 nan 8.150 nan 0.000 0.453 201 A N -0.483 122.360 122.820 0.038 0.000 2.178 201 A HA 0.180 4.501 4.320 0.002 0.000 0.218 201 A C 2.149 179.769 177.584 0.060 0.000 1.157 201 A CA 1.388 53.456 52.037 0.051 0.000 0.689 201 A CB -1.054 17.973 19.000 0.045 0.000 0.787 201 A HN 0.720 nan 8.150 nan 0.000 0.465 202 G N -1.772 107.051 108.800 0.038 0.000 2.535 202 G HA2 -0.050 3.911 3.960 0.002 0.000 0.218 202 G HA3 -0.050 3.911 3.960 0.002 0.000 0.218 202 G C 0.482 175.326 174.900 -0.094 0.000 1.122 202 G CA 0.674 45.754 45.100 -0.034 0.000 0.769 202 G HN 0.553 nan 8.290 nan 0.000 0.549 203 Y N 1.246 121.477 120.300 -0.115 0.000 2.313 203 Y HA 0.556 5.107 4.550 0.002 0.000 0.332 203 Y C -0.710 175.172 175.900 -0.030 0.000 1.071 203 Y CA -1.923 56.115 58.100 -0.102 0.000 1.169 203 Y CB 1.046 39.400 38.460 -0.177 0.000 1.192 203 Y HN 0.010 nan 8.280 nan 0.000 0.487 204 N N 4.497 122.764 118.700 -0.722 0.000 2.519 204 N HA 0.280 5.021 4.740 0.002 0.000 0.286 204 N C 0.058 175.111 175.510 -0.761 0.000 1.079 204 N CA 0.260 52.943 53.050 -0.611 0.000 0.878 204 N CB 1.705 40.071 38.487 -0.203 0.000 1.375 204 N HN 0.865 nan 8.380 nan 0.000 0.514 205 A N 3.223 125.500 122.820 -0.905 0.000 2.032 205 A HA -0.114 4.207 4.320 0.002 0.000 0.221 205 A C 1.910 179.320 177.584 -0.289 0.000 1.165 205 A CA 2.085 53.834 52.037 -0.480 0.000 0.645 205 A CB -0.523 18.346 19.000 -0.219 0.000 0.807 205 A HN 0.746 nan 8.150 nan 0.000 0.453 206 A N -0.474 122.194 122.820 -0.253 0.000 2.121 206 A HA -0.052 4.269 4.320 0.002 0.000 0.218 206 A C 1.573 179.001 177.584 -0.261 0.000 1.154 206 A CA 1.280 53.187 52.037 -0.217 0.000 0.679 206 A CB -0.298 18.633 19.000 -0.114 0.000 0.795 206 A HN 0.652 nan 8.150 nan 0.000 0.458 207 E N -2.243 117.839 120.200 -0.196 0.000 2.444 207 E HA 0.090 4.441 4.350 0.002 0.000 0.191 207 E C -1.194 175.181 176.600 -0.375 0.000 1.041 207 E CA -0.326 55.965 56.400 -0.182 0.000 0.883 207 E CB 0.203 29.872 29.700 -0.052 0.000 1.024 207 E HN 0.718 nan 8.360 nan 0.000 0.470 208 W N 0.116 121.149 121.300 -0.445 0.000 2.839 208 W HA 0.472 5.133 4.660 0.002 0.000 0.334 208 W C -0.717 175.401 176.519 -0.668 0.000 1.064 208 W CA -0.612 56.527 57.345 -0.342 0.000 1.236 208 W CB 0.954 30.310 29.460 -0.174 0.000 1.405 208 W HN -0.171 nan 8.180 nan 0.000 0.478 209 F N 1.229 121.141 119.950 -0.063 0.000 2.577 209 F HA 0.395 4.923 4.527 0.002 0.000 0.318 209 F C 0.324 176.238 175.800 0.190 0.000 1.065 209 F CA -1.454 56.532 58.000 -0.024 0.000 0.929 209 F CB 1.747 40.549 39.000 -0.329 0.000 1.237 209 F HN 0.277 nan 8.300 nan 0.000 0.468 210 Q N 0.307 120.378 119.800 0.452 0.000 2.327 210 Q HA 0.357 4.698 4.340 0.002 0.000 0.254 210 Q C 0.113 176.379 176.000 0.444 0.000 0.952 210 Q CA -0.555 55.363 55.803 0.192 0.000 0.884 210 Q CB 1.578 30.289 28.738 -0.046 0.000 1.224 210 Q HN 0.570 nan 8.270 nan 0.000 0.422 211 V N 1.585 121.757 119.914 0.430 0.000 2.427 211 V HA -0.161 3.960 4.120 0.002 0.000 0.248 211 V C 0.876 177.109 176.094 0.231 0.000 1.051 211 V CA 1.907 64.468 62.300 0.434 0.000 1.048 211 V CB -0.664 31.317 31.823 0.263 0.000 0.666 211 V HN 1.045 nan 8.190 nan 0.000 0.456 212 S N -2.696 113.084 115.700 0.133 0.000 2.680 212 S HA 0.211 4.682 4.470 0.002 0.000 0.276 212 S C -0.387 174.241 174.600 0.046 0.000 1.189 212 S CA -0.265 57.985 58.200 0.083 0.000 0.909 212 S CB 1.006 64.235 63.200 0.048 0.000 1.227 212 S HN 0.090 nan 8.310 nan 0.000 0.501 213 D N 0.941 121.367 120.400 0.043 0.000 2.349 213 D HA 0.214 4.855 4.640 0.002 0.000 0.214 213 D C -0.081 176.242 176.300 0.039 0.000 1.063 213 D CA 0.278 54.302 54.000 0.040 0.000 0.847 213 D CB 0.249 41.080 40.800 0.051 0.000 0.933 213 D HN 0.502 nan 8.370 nan 0.000 0.513 214 E N 0.843 121.061 120.200 0.031 0.000 2.390 214 E HA 0.220 4.571 4.350 0.002 0.000 0.261 214 E C 0.578 177.197 176.600 0.031 0.000 1.076 214 E CA 0.202 56.622 56.400 0.034 0.000 0.905 214 E CB 1.050 30.762 29.700 0.020 0.000 0.984 214 E HN 0.053 nan 8.360 nan 0.000 0.427 215 T N -2.351 112.231 114.554 0.048 0.000 2.838 215 T HA 0.662 5.013 4.350 0.002 0.000 0.292 215 T C -0.419 174.308 174.700 0.045 0.000 1.113 215 T CA -0.912 61.217 62.100 0.048 0.000 1.008 215 T CB 1.359 70.271 68.868 0.074 0.000 1.259 215 T HN 0.491 nan 8.240 nan 0.000 0.520 216 A N 0.691 123.535 122.820 0.039 0.000 2.366 216 A HA 0.762 5.083 4.320 0.002 0.000 0.249 216 A C 0.863 178.473 177.584 0.043 0.000 1.084 216 A CA -0.158 51.896 52.037 0.028 0.000 0.794 216 A CB -0.550 18.459 19.000 0.015 0.000 1.034 216 A HN 1.523 nan 8.150 nan 0.000 0.491 217 A N 0.257 123.095 122.820 0.031 0.000 2.259 217 A HA 0.629 4.949 4.320 0.002 0.000 0.278 217 A C -0.250 177.344 177.584 0.017 0.000 1.107 217 A CA -0.325 51.734 52.037 0.037 0.000 0.828 217 A CB 0.362 19.375 19.000 0.020 0.000 1.111 217 A HN 1.186 nan 8.150 nan 0.000 0.498 218 V N 0.535 120.468 119.914 0.031 0.000 2.588 218 V HA 0.515 4.636 4.120 0.002 0.000 0.304 218 V C -0.302 175.823 176.094 0.051 0.000 1.042 218 V CA -0.530 61.751 62.300 -0.031 0.000 0.877 218 V CB 1.607 33.328 31.823 -0.169 0.000 0.996 218 V HN 0.937 nan 8.190 nan 0.000 0.425 219 K N 2.109 122.502 120.400 -0.011 0.000 2.512 219 K HA 0.902 5.223 4.320 0.002 0.000 0.263 219 K C -0.256 176.337 176.600 -0.010 0.000 0.966 219 K CA -0.543 55.763 56.287 0.031 0.000 0.851 219 K CB 2.632 35.130 32.500 -0.004 0.000 1.395 219 K HN 1.139 nan 8.250 nan 0.000 0.440 220 G N 0.581 109.397 108.800 0.027 0.000 2.339 220 G HA2 0.064 4.025 3.960 0.002 0.000 0.381 220 G HA3 0.064 4.025 3.960 0.002 0.000 0.381 220 G C -1.786 173.124 174.900 0.016 0.000 1.400 220 G CA -1.241 43.852 45.100 -0.012 0.000 1.002 220 G HN 0.355 nan 8.290 nan 0.000 0.633 221 L N 0.811 122.029 121.223 -0.008 0.000 2.342 221 L HA 0.519 4.860 4.340 0.002 0.000 0.285 221 L C 0.129 176.978 176.870 -0.034 0.000 1.095 221 L CA -0.178 54.665 54.840 0.005 0.000 0.843 221 L CB 0.216 42.274 42.059 -0.002 0.000 1.201 221 L HN 0.340 nan 8.230 nan 0.000 0.445 222 L N 4.145 125.359 121.223 -0.014 0.000 2.362 222 L HA 0.536 4.877 4.340 0.002 0.000 0.271 222 L C -0.264 176.565 176.870 -0.067 0.000 1.002 222 L CA -0.699 54.056 54.840 -0.142 0.000 0.818 222 L CB 2.336 44.188 42.059 -0.344 0.000 1.298 222 L HN 0.432 nan 8.230 nan 0.000 0.420 223 K N 2.040 122.340 120.400 -0.165 0.000 2.185 223 K HA 0.572 4.893 4.320 0.002 0.000 0.269 223 K C -1.539 174.972 176.600 -0.148 0.000 0.987 223 K CA -0.440 55.833 56.287 -0.024 0.000 0.865 223 K CB 0.913 33.407 32.500 -0.010 0.000 1.090 223 K HN 0.259 nan 8.250 nan 0.000 0.450 224 F N 1.771 121.767 119.950 0.077 0.000 2.427 224 F HA 0.320 4.848 4.527 0.001 0.000 0.346 224 F C 0.117 176.122 175.800 0.342 0.000 1.120 224 F CA -0.508 57.604 58.000 0.188 0.000 1.033 224 F CB 2.252 41.390 39.000 0.230 0.000 1.126 224 F HN 0.306 nan 8.300 nan 0.000 0.462 225 T N 5.078 119.850 114.554 0.364 0.000 2.809 225 T HA 0.581 4.932 4.350 0.002 0.000 0.284 225 T C -0.516 174.314 174.700 0.216 0.000 0.992 225 T CA -0.523 61.748 62.100 0.285 0.000 0.957 225 T CB 0.842 69.803 68.868 0.155 0.000 0.942 225 T HN 0.320 nan 8.240 nan 0.000 0.439 226 L N 3.064 124.384 121.223 0.162 0.000 2.307 226 L HA 0.538 4.879 4.340 0.002 0.000 0.284 226 L C -0.386 176.604 176.870 0.199 0.000 1.023 226 L CA -0.883 54.024 54.840 0.111 0.000 0.810 226 L CB 1.558 43.558 42.059 -0.097 0.000 1.231 226 L HN 0.541 nan 8.230 nan 0.000 0.423 227 D N 2.589 123.088 120.400 0.164 0.000 2.414 227 D HA 0.105 4.746 4.640 0.002 0.000 0.232 227 D C -0.352 176.045 176.300 0.161 0.000 1.070 227 D CA -0.213 53.878 54.000 0.151 0.000 0.839 227 D CB 0.877 41.716 40.800 0.066 0.000 1.079 227 D HN 0.425 nan 8.370 nan 0.000 0.521 228 W N 3.876 125.203 121.300 0.045 0.000 3.151 228 W HA 0.093 4.754 4.660 0.002 0.000 0.424 228 W C 0.537 177.067 176.519 0.018 0.000 1.012 228 W CA -0.253 57.098 57.345 0.011 0.000 2.018 228 W CB 0.423 29.908 29.460 0.041 0.000 1.087 228 W HN 0.354 nan 8.180 nan 0.000 0.740 229 S N 0.530 116.286 115.700 0.093 0.000 2.383 229 S HA -0.103 4.368 4.470 0.002 0.000 0.227 229 S C 0.881 175.476 174.600 -0.007 0.000 1.026 229 S CA 0.993 59.226 58.200 0.054 0.000 0.981 229 S CB -0.067 63.152 63.200 0.031 0.000 0.818 229 S HN 0.221 nan 8.310 nan 0.000 0.472 230 N N 1.531 120.177 118.700 -0.089 0.000 3.131 230 N HA 0.433 5.174 4.740 0.002 0.000 0.312 230 N C 1.006 176.399 175.510 -0.195 0.000 1.433 230 N CA 0.317 53.302 53.050 -0.109 0.000 1.141 230 N CB 0.592 39.016 38.487 -0.105 0.000 1.431 230 N HN 0.247 nan 8.380 nan 0.000 0.523 231 A N 2.966 125.687 122.820 -0.165 0.000 1.853 231 A HA -0.241 4.080 4.320 0.002 0.000 0.255 231 A C -0.148 177.323 177.584 -0.188 0.000 2.273 231 A CA 2.074 54.001 52.037 -0.183 0.000 0.797 231 A CB -1.736 17.306 19.000 0.070 0.000 0.844 231 A HN 0.373 nan 8.150 nan 0.000 0.520 232 P HA 0.001 nan 4.420 nan 0.000 0.220 232 P C 0.144 177.407 177.300 -0.060 0.000 1.148 232 P CA 1.494 64.581 63.100 -0.023 0.000 0.803 232 P CB -0.058 31.635 31.700 -0.011 0.000 0.782 233 S N 0.449 116.058 115.700 -0.151 0.000 2.279 233 S HA 0.398 4.869 4.470 0.002 0.000 0.176 233 S C -2.683 171.750 174.600 -0.278 0.000 1.554 233 S CA -0.936 57.166 58.200 -0.163 0.000 1.242 233 S CB 1.305 64.441 63.200 -0.107 0.000 1.163 233 S HN 0.034 nan 8.310 nan 0.000 0.449 234 P HA 0.361 nan 4.420 nan 0.000 0.274 234 P C -0.653 176.490 177.300 -0.261 0.000 1.237 234 P CA -0.592 62.148 63.100 -0.600 0.000 0.793 234 P CB 0.554 31.431 31.700 -1.372 0.000 0.977 235 I N 2.035 122.518 120.570 -0.144 0.000 2.460 235 I HA 0.401 4.572 4.170 0.002 0.000 0.298 235 I C -0.127 176.025 176.117 0.058 0.000 0.989 235 I CA -0.780 60.509 61.300 -0.018 0.000 1.173 235 I CB 1.160 39.156 38.000 -0.007 0.000 1.338 235 I HN 0.247 nan 8.210 nan 0.000 0.456 236 L N 7.067 128.373 121.223 0.138 0.000 2.365 236 L HA 0.731 5.072 4.340 0.002 0.000 0.273 236 L C -1.053 175.896 176.870 0.131 0.000 1.000 236 L CA -0.367 54.569 54.840 0.160 0.000 0.819 236 L CB 1.888 44.065 42.059 0.195 0.000 1.284 236 L HN 0.304 nan 8.230 nan 0.000 0.418 237 V N 5.165 125.137 119.914 0.096 0.000 2.638 237 V HA 0.631 4.752 4.120 0.002 0.000 0.306 237 V C -0.829 175.241 176.094 -0.039 0.000 1.052 237 V CA -0.662 61.659 62.300 0.034 0.000 0.885 237 V CB 2.192 34.036 31.823 0.036 0.000 0.999 237 V HN 0.546 nan 8.190 nan 0.000 0.424 238 V N 3.690 123.521 119.914 -0.138 0.000 2.495 238 V HA 0.841 4.962 4.120 0.002 0.000 0.298 238 V C 0.036 175.992 176.094 -0.229 0.000 1.031 238 V CA -0.279 61.824 62.300 -0.329 0.000 0.871 238 V CB 1.831 33.386 31.823 -0.446 0.000 0.988 238 V HN 1.050 nan 8.190 nan 0.000 0.432 239 S N 2.000 117.550 115.700 -0.250 0.000 2.732 239 S HA 0.602 5.073 4.470 0.002 0.000 0.293 239 S C -0.383 174.112 174.600 -0.175 0.000 1.159 239 S CA -0.835 57.269 58.200 -0.160 0.000 0.847 239 S CB 1.794 64.938 63.200 -0.093 0.000 1.169 239 S HN 0.545 nan 8.310 nan 0.000 0.501 240 T N 1.620 116.102 114.554 -0.120 0.000 2.834 240 T HA 0.543 4.894 4.350 0.002 0.000 0.298 240 T C 0.624 175.277 174.700 -0.078 0.000 0.966 240 T CA 0.117 62.154 62.100 -0.104 0.000 1.141 240 T CB 0.270 69.092 68.868 -0.077 0.000 0.905 240 T HN 0.894 nan 8.240 nan 0.000 0.535 241 G N 1.365 110.123 108.800 -0.070 0.000 2.462 241 G HA2 0.478 4.438 3.960 0.002 0.000 0.319 241 G HA3 0.478 4.438 3.960 0.002 0.000 0.319 241 G C 0.993 175.878 174.900 -0.026 0.000 1.171 241 G CA -0.281 44.797 45.100 -0.037 0.000 0.920 241 G HN 0.708 nan 8.290 nan 0.000 0.499 242 T N -2.260 112.284 114.554 -0.016 0.000 2.980 242 T HA 0.250 4.601 4.350 0.002 0.000 0.239 242 T C 0.793 175.489 174.700 -0.007 0.000 1.011 242 T CA 0.586 62.677 62.100 -0.014 0.000 1.171 242 T CB 0.050 68.908 68.868 -0.015 0.000 0.873 242 T HN 0.477 nan 8.240 nan 0.000 0.431 243 K N 0.618 121.016 120.400 -0.003 0.000 2.501 243 K HA 0.667 4.988 4.320 0.002 0.000 0.252 243 K C -1.277 175.330 176.600 0.013 0.000 0.934 243 K CA -0.871 55.418 56.287 0.004 0.000 0.797 243 K CB 2.222 34.721 32.500 -0.001 0.000 1.270 243 K HN 0.366 nan 8.250 nan 0.000 0.431 244 A N 3.325 126.160 122.820 0.025 0.000 2.511 244 A HA 0.106 4.427 4.320 0.002 0.000 0.242 244 A C -0.288 177.318 177.584 0.038 0.000 1.069 244 A CA 0.162 52.224 52.037 0.042 0.000 0.763 244 A CB 0.030 19.061 19.000 0.051 0.000 1.001 244 A HN 0.765 nan 8.150 nan 0.000 0.498 245 D N 1.269 121.699 120.400 0.050 0.000 2.360 245 D HA 0.219 4.859 4.640 0.002 0.000 0.242 245 D C 0.526 176.882 176.300 0.094 0.000 1.184 245 D CA 0.188 54.216 54.000 0.047 0.000 0.930 245 D CB 0.728 41.565 40.800 0.061 0.000 1.161 245 D HN 0.726 nan 8.370 nan 0.000 0.447 246 E N 0.454 120.718 120.200 0.106 0.000 2.349 246 E HA 0.181 4.531 4.350 0.002 0.000 0.262 246 E C -0.617 176.099 176.600 0.192 0.000 1.088 246 E CA -0.810 55.661 56.400 0.118 0.000 0.899 246 E CB 0.749 30.506 29.700 0.095 0.000 1.044 246 E HN 0.181 nan 8.360 nan 0.000 0.420 247 D N 1.785 122.260 120.400 0.124 0.000 2.488 247 D HA -0.065 4.576 4.640 0.002 0.000 0.238 247 D C 0.064 176.406 176.300 0.070 0.000 1.138 247 D CA 0.187 54.238 54.000 0.086 0.000 0.873 247 D CB 0.303 41.128 40.800 0.041 0.000 1.183 247 D HN 0.371 nan 8.370 nan 0.000 0.458 248 N N 3.218 121.842 118.700 -0.127 0.000 2.434 248 N HA -0.027 4.714 4.740 0.002 0.000 0.268 248 N C -1.349 174.090 175.510 -0.118 0.000 1.256 248 N CA -1.171 51.658 53.050 -0.367 0.000 0.914 248 N CB 0.921 38.923 38.487 -0.808 0.000 1.088 248 N HN 0.197 nan 8.380 nan 0.000 0.478 249 P HA -0.077 nan 4.420 nan 0.000 0.221 249 P C -0.001 177.292 177.300 -0.011 0.000 1.150 249 P CA 0.556 63.659 63.100 0.005 0.000 0.800 249 P CB 0.235 31.958 31.700 0.039 0.000 0.787 250 D N 1.440 121.821 120.400 -0.031 0.000 2.358 250 D HA 0.024 4.665 4.640 0.002 0.000 0.258 250 D C 0.800 177.083 176.300 -0.029 0.000 1.223 250 D CA 0.355 54.340 54.000 -0.025 0.000 0.886 250 D CB 0.694 41.476 40.800 -0.030 0.000 1.120 250 D HN 0.042 nan 8.370 nan 0.000 0.482 251 T N 0.722 115.273 114.554 -0.005 0.000 3.206 251 T HA 0.328 4.679 4.350 0.002 0.000 0.253 251 T C 1.017 175.730 174.700 0.022 0.000 1.042 251 T CA -0.540 61.568 62.100 0.014 0.000 0.931 251 T CB 0.003 68.882 68.868 0.017 0.000 1.029 251 T HN 0.276 nan 8.240 nan 0.000 0.564 252 G N 1.196 110.000 108.800 0.006 0.000 2.554 252 G HA2 0.371 4.332 3.960 0.002 0.000 0.238 252 G HA3 0.371 4.332 3.960 0.002 0.000 0.238 252 G C 0.844 175.756 174.900 0.020 0.000 1.259 252 G CA 0.154 45.258 45.100 0.008 0.000 0.843 252 G HN 0.437 nan 8.290 nan 0.000 0.582 253 T N -1.881 112.690 114.554 0.027 0.000 3.044 253 T HA 0.119 4.470 4.350 0.002 0.000 0.260 253 T C 0.424 175.126 174.700 0.003 0.000 1.019 253 T CA 0.162 62.292 62.100 0.050 0.000 0.921 253 T CB 0.059 68.971 68.868 0.073 0.000 1.053 253 T HN 0.582 nan 8.240 nan 0.000 0.533 254 D N 2.773 123.166 120.400 -0.011 0.000 2.358 254 D HA 0.058 4.699 4.640 0.002 0.000 0.258 254 D C -0.097 176.173 176.300 -0.051 0.000 1.223 254 D CA -0.305 53.682 54.000 -0.022 0.000 0.886 254 D CB 0.160 40.954 40.800 -0.010 0.000 1.120 254 D HN 0.129 nan 8.370 nan 0.000 0.482 255 N N 0.024 118.673 118.700 -0.084 0.000 2.741 255 N HA -0.172 4.569 4.740 0.002 0.000 0.250 255 N C -0.377 174.983 175.510 -0.249 0.000 1.115 255 N CA 0.969 53.930 53.050 -0.150 0.000 0.724 255 N CB -1.363 37.090 38.487 -0.057 0.000 1.090 255 N HN 0.751 nan 8.380 nan 0.000 0.558 256 A N 0.320 122.980 122.820 -0.267 0.000 2.363 256 A HA 0.485 4.806 4.320 0.002 0.000 0.270 256 A C 0.548 177.702 177.584 -0.718 0.000 1.121 256 A CA 0.028 51.801 52.037 -0.441 0.000 0.800 256 A CB 0.854 19.617 19.000 -0.395 0.000 1.052 256 A HN 0.068 nan 8.150 nan 0.000 0.493 257 K N 1.382 121.254 120.400 -0.879 0.000 2.207 257 K HA 0.555 4.876 4.320 0.002 0.000 0.255 257 K C -1.621 174.660 176.600 -0.531 0.000 0.941 257 K CA -0.158 55.631 56.287 -0.829 0.000 0.825 257 K CB 1.552 33.311 32.500 -1.235 0.000 1.119 257 K HN 0.648 nan 8.250 nan 0.000 0.430 258 Y N 0.514 120.854 120.300 0.067 0.000 2.499 258 Y HA 0.436 4.987 4.550 0.002 0.000 0.347 258 Y C -0.334 175.775 175.900 0.349 0.000 0.987 258 Y CA -1.233 56.993 58.100 0.210 0.000 1.044 258 Y CB 1.718 40.203 38.460 0.042 0.000 1.245 258 Y HN 0.344 nan 8.280 nan 0.000 0.461 259 L N 3.407 124.868 121.223 0.398 0.000 2.287 259 L HA 0.471 4.811 4.340 0.002 0.000 0.287 259 L C -1.754 175.333 176.870 0.363 0.000 1.022 259 L CA -0.706 54.309 54.840 0.290 0.000 0.814 259 L CB 0.355 42.330 42.059 -0.141 0.000 1.217 259 L HN 0.615 nan 8.230 nan 0.000 0.420 260 Y N 6.516 126.994 120.300 0.298 0.000 2.341 260 Y HA 0.641 5.192 4.550 0.001 0.000 0.338 260 Y C -1.166 174.985 175.900 0.419 0.000 0.965 260 Y CA -0.504 57.778 58.100 0.304 0.000 1.108 260 Y CB 0.995 39.678 38.460 0.371 0.000 1.180 260 Y HN 0.659 nan 8.280 nan 0.000 0.458 261 Y N 2.762 122.888 120.300 -0.290 0.000 2.788 261 Y HA 0.700 5.251 4.550 0.001 0.000 0.335 261 Y C 0.378 176.125 175.900 -0.256 0.000 1.287 261 Y CA -1.201 56.716 58.100 -0.304 0.000 1.068 261 Y CB 0.267 38.526 38.460 -0.334 0.000 1.340 261 Y HN 0.944 nan 8.280 nan 0.000 0.449 262 G N 1.101 109.831 108.800 -0.118 0.000 2.627 262 G HA2 -0.326 3.635 3.960 0.002 0.000 0.312 262 G HA3 -0.326 3.635 3.960 0.002 0.000 0.312 262 G C -0.368 174.610 174.900 0.130 0.000 1.299 262 G CA 0.610 45.711 45.100 0.002 0.000 0.989 262 G HN 0.965 nan 8.290 nan 0.000 0.547 263 E N 1.488 121.654 120.200 -0.056 0.000 1.852 263 E HA 0.378 4.729 4.350 0.002 0.000 0.276 263 E C 0.235 176.759 176.600 -0.126 0.000 1.163 263 E CA 0.612 56.982 56.400 -0.050 0.000 1.117 263 E CB -0.071 29.602 29.700 -0.045 0.000 1.124 263 E HN 0.591 nan 8.360 nan 0.000 0.458 264 D N 1.467 121.778 120.400 -0.149 0.000 2.708 264 D HA -0.209 4.432 4.640 0.002 0.000 0.236 264 D C -0.901 175.265 176.300 -0.223 0.000 1.146 264 D CA 0.556 54.481 54.000 -0.126 0.000 0.662 264 D CB -0.824 40.005 40.800 0.048 0.000 1.059 264 D HN 0.422 nan 8.370 nan 0.000 0.428 265 I N 0.269 120.527 120.570 -0.519 0.000 2.353 265 I HA 0.291 4.462 4.170 0.002 0.000 0.293 265 I C 0.264 176.113 176.117 -0.446 0.000 0.992 265 I CA -0.693 60.289 61.300 -0.530 0.000 1.268 265 I CB 1.673 39.137 38.000 -0.894 0.000 1.387 265 I HN 0.230 nan 8.210 nan 0.000 0.478 266 C N 7.556 126.780 119.300 -0.127 0.000 2.383 266 C HA 0.488 4.949 4.460 0.002 0.000 0.330 266 C C -0.561 174.471 174.990 0.070 0.000 1.168 266 C CA -0.621 58.441 59.018 0.072 0.000 1.374 266 C CB 0.324 28.155 27.740 0.152 0.000 2.014 266 C HN 0.659 nan 8.230 nan 0.000 0.439 267 K N 4.139 124.611 120.400 0.118 0.000 2.259 267 K HA 0.380 4.701 4.320 0.002 0.000 0.252 267 K C -0.623 176.058 176.600 0.136 0.000 0.936 267 K CA -0.490 55.853 56.287 0.093 0.000 0.810 267 K CB 2.154 34.673 32.500 0.032 0.000 1.143 267 K HN 0.748 nan 8.250 nan 0.000 0.427 268 K N 2.618 123.078 120.400 0.099 0.000 2.276 268 K HA 0.219 4.539 4.320 0.002 0.000 0.283 268 K C -0.534 175.982 176.600 -0.139 0.000 1.044 268 K CA -0.343 55.913 56.287 -0.052 0.000 0.944 268 K CB 0.407 32.844 32.500 -0.105 0.000 1.012 268 K HN 0.232 nan 8.250 nan 0.000 0.472 269 F N 2.574 122.406 119.950 -0.197 0.000 2.435 269 F HA 0.119 4.647 4.527 0.002 0.000 0.316 269 F C 0.185 175.947 175.800 -0.064 0.000 1.220 269 F CA 0.247 58.230 58.000 -0.029 0.000 1.241 269 F CB 0.346 39.370 39.000 0.040 0.000 1.234 269 F HN 0.424 nan 8.300 nan 0.000 0.569 270 Y N 0.553 121.026 120.300 0.289 0.000 2.328 270 Y HA 0.168 4.719 4.550 0.002 0.000 0.337 270 Y C 0.060 176.057 175.900 0.161 0.000 1.008 270 Y CA -0.924 57.274 58.100 0.163 0.000 1.129 270 Y CB 0.745 39.264 38.460 0.099 0.000 1.185 270 Y HN 0.351 nan 8.280 nan 0.000 0.476 271 D N 3.420 123.931 120.400 0.184 0.000 2.339 271 D HA 0.051 4.692 4.640 0.002 0.000 0.256 271 D C 0.247 176.493 176.300 -0.092 0.000 1.214 271 D CA 0.083 54.021 54.000 -0.102 0.000 0.877 271 D CB 0.981 41.725 40.800 -0.093 0.000 1.111 271 D HN 0.427 nan 8.370 nan 0.000 0.478 272 K N 2.241 122.533 120.400 -0.180 0.000 2.374 272 K HA 0.280 4.601 4.320 0.002 0.000 0.196 272 K C 0.850 177.375 176.600 -0.125 0.000 1.023 272 K CA 0.054 56.285 56.287 -0.093 0.000 1.103 272 K CB 0.287 32.758 32.500 -0.047 0.000 0.848 272 K HN 0.745 nan 8.250 nan 0.000 0.528 273 G N 1.512 110.185 108.800 -0.211 0.000 2.707 273 G HA2 -0.218 3.743 3.960 0.002 0.000 0.686 273 G HA3 -0.218 3.743 3.960 0.002 0.000 0.686 273 G C -0.377 174.434 174.900 -0.148 0.000 1.315 273 G CA -0.368 44.638 45.100 -0.157 0.000 0.832 273 G HN 0.319 nan 8.290 nan 0.000 0.573 274 N N 0.322 118.966 118.700 -0.093 0.000 2.716 274 N HA -0.252 4.489 4.740 0.002 0.000 0.250 274 N C 0.803 176.286 175.510 -0.046 0.000 1.033 274 N CA 0.755 53.775 53.050 -0.051 0.000 0.727 274 N CB -0.574 37.894 38.487 -0.033 0.000 0.950 274 N HN 1.052 nan 8.380 nan 0.000 0.541 275 N N -1.598 117.052 118.700 -0.084 0.000 2.741 275 N HA -0.196 4.544 4.740 0.002 0.000 0.251 275 N C -0.900 174.605 175.510 -0.009 0.000 1.112 275 N CA 1.049 54.103 53.050 0.007 0.000 0.750 275 N CB -0.525 38.060 38.487 0.162 0.000 1.119 275 N HN 0.394 nan 8.380 nan 0.000 0.561 276 I N 1.269 121.713 120.570 -0.210 0.000 2.354 276 I HA 0.307 4.478 4.170 0.002 0.000 0.292 276 I C 0.320 176.258 176.117 -0.298 0.000 0.989 276 I CA -0.514 60.724 61.300 -0.103 0.000 1.188 276 I CB 0.560 38.534 38.000 -0.044 0.000 1.342 276 I HN -0.066 nan 8.210 nan 0.000 0.457 277 Y N 3.995 124.302 120.300 0.011 0.000 2.468 277 Y HA 0.609 5.160 4.550 0.002 0.000 0.342 277 Y C 0.314 176.343 175.900 0.214 0.000 1.021 277 Y CA -0.675 57.447 58.100 0.036 0.000 1.079 277 Y CB 2.185 40.514 38.460 -0.219 0.000 1.226 277 Y HN 0.516 nan 8.280 nan 0.000 0.460 278 E N 1.906 122.448 120.200 0.570 0.000 2.390 278 E HA 0.699 5.050 4.350 0.002 0.000 0.277 278 E C -2.355 174.554 176.600 0.515 0.000 0.939 278 E CA -0.866 55.859 56.400 0.543 0.000 0.769 278 E CB 2.638 32.500 29.700 0.269 0.000 1.251 278 E HN 0.549 nan 8.360 nan 0.000 0.450 279 L N 1.419 122.838 121.223 0.327 0.000 2.643 279 L HA 0.482 4.822 4.340 0.002 0.000 0.256 279 L C -1.802 175.161 176.870 0.155 0.000 0.931 279 L CA 0.019 54.939 54.840 0.134 0.000 0.895 279 L CB 2.425 44.330 42.059 -0.256 0.000 1.430 279 L HN 0.573 nan 8.230 nan 0.000 0.419 280 T N 3.443 118.070 114.554 0.121 0.000 2.841 280 T HA 0.790 5.141 4.350 0.002 0.000 0.285 280 T C -0.851 173.918 174.700 0.115 0.000 0.991 280 T CA -0.262 61.915 62.100 0.128 0.000 0.966 280 T CB 1.489 70.398 68.868 0.068 0.000 0.962 280 T HN 0.762 nan 8.240 nan 0.000 0.438 281 V N -0.157 119.846 119.914 0.149 0.000 3.130 281 V HA 0.702 4.823 4.120 0.002 0.000 0.310 281 V C -0.977 175.195 176.094 0.130 0.000 1.158 281 V CA -1.131 61.245 62.300 0.126 0.000 1.029 281 V CB 2.345 34.236 31.823 0.114 0.000 1.057 281 V HN 0.660 nan 8.190 nan 0.000 0.436 282 D N 1.887 122.351 120.400 0.107 0.000 2.522 282 D HA 0.252 4.893 4.640 0.002 0.000 0.218 282 D C -0.485 175.879 176.300 0.105 0.000 1.149 282 D CA -0.218 53.836 54.000 0.089 0.000 0.981 282 D CB -0.066 40.770 40.800 0.060 0.000 1.041 282 D HN 0.524 nan 8.370 nan 0.000 0.518 283 F N 2.272 122.181 119.950 -0.069 0.000 2.518 283 F HA 0.173 4.701 4.527 0.001 0.000 0.359 283 F C 0.433 176.176 175.800 -0.095 0.000 1.118 283 F CA 0.252 58.142 58.000 -0.183 0.000 1.287 283 F CB 0.645 39.533 39.000 -0.186 0.000 1.132 283 F HN 0.252 nan 8.300 nan 0.000 0.587 284 E N 4.065 123.878 120.200 -0.644 0.000 2.367 284 E HA 0.337 4.688 4.350 0.002 0.000 0.292 284 E C -1.859 174.433 176.600 -0.513 0.000 0.900 284 E CA -0.396 55.790 56.400 -0.356 0.000 0.807 284 E CB 1.148 30.776 29.700 -0.119 0.000 1.337 284 E HN 0.552 nan 8.360 nan 0.000 0.394 285 S N 2.059 117.500 115.700 -0.432 0.000 2.566 285 S HA 0.258 4.729 4.470 0.002 0.000 0.273 285 S C 0.419 174.968 174.600 -0.086 0.000 1.157 285 S CA 0.072 58.084 58.200 -0.313 0.000 0.938 285 S CB 1.443 64.309 63.200 -0.558 0.000 1.087 285 S HN 0.600 nan 8.310 nan 0.000 0.474 286 T N 0.807 115.364 114.554 0.004 0.000 3.051 286 T HA 0.084 4.435 4.350 0.002 0.000 0.255 286 T C 1.463 176.275 174.700 0.186 0.000 1.085 286 T CA 0.381 62.543 62.100 0.105 0.000 1.109 286 T CB -0.218 68.734 68.868 0.141 0.000 0.921 286 T HN 0.828 nan 8.240 nan 0.000 0.488 287 W N 1.507 122.875 121.300 0.113 0.000 2.993 287 W HA 0.529 5.190 4.660 0.001 0.000 0.290 287 W C 0.638 177.264 176.519 0.178 0.000 1.203 287 W CA -0.152 57.266 57.345 0.123 0.000 1.582 287 W CB -0.469 29.045 29.460 0.089 0.000 1.033 287 W HN 0.521 nan 8.180 nan 0.000 0.594 288 G N 2.265 110.790 108.800 -0.459 0.000 2.337 288 G HA2 0.120 4.081 3.960 0.002 0.000 0.197 288 G HA3 0.120 4.081 3.960 0.002 0.000 0.197 288 G C -1.383 173.003 174.900 -0.857 0.000 1.238 288 G CA -0.216 44.691 45.100 -0.321 0.000 1.119 288 G HN 0.703 nan 8.290 nan 0.000 0.514 289 L N -2.497 118.476 121.223 -0.416 0.000 2.502 289 L HA 1.007 5.348 4.340 0.002 0.000 0.253 289 L C -0.683 176.320 176.870 0.223 0.000 1.070 289 L CA -1.171 53.552 54.840 -0.195 0.000 0.871 289 L CB 1.753 43.852 42.059 0.067 0.000 1.487 289 L HN 0.916 nan 8.230 nan 0.000 0.408 290 L N 0.975 122.469 121.223 0.451 0.000 2.424 290 L HA 0.613 4.954 4.340 0.002 0.000 0.258 290 L C -1.261 175.884 176.870 0.458 0.000 0.995 290 L CA -0.682 54.467 54.840 0.514 0.000 0.821 290 L CB 2.361 44.847 42.059 0.713 0.000 1.383 290 L HN 0.472 nan 8.230 nan 0.000 0.410 291 I N 2.017 122.831 120.570 0.407 0.000 2.412 291 I HA 0.515 4.686 4.170 0.002 0.000 0.296 291 I C -0.149 176.178 176.117 0.349 0.000 0.987 291 I CA -0.439 61.079 61.300 0.363 0.000 1.180 291 I CB 1.636 39.822 38.000 0.311 0.000 1.340 291 I HN 0.591 nan 8.210 nan 0.000 0.455 292 R N 2.608 123.259 120.500 0.250 0.000 2.750 292 R HA 0.489 4.830 4.340 0.002 0.000 0.281 292 R C 0.279 176.657 176.300 0.129 0.000 0.972 292 R CA -0.566 55.621 56.100 0.145 0.000 0.912 292 R CB 1.903 32.127 30.300 -0.127 0.000 1.187 292 R HN 0.675 nan 8.270 nan 0.000 0.464 293 T N -3.038 111.579 114.554 0.104 0.000 3.176 293 T HA 0.155 4.506 4.350 0.002 0.000 0.263 293 T C 0.302 175.056 174.700 0.090 0.000 1.021 293 T CA -0.312 61.795 62.100 0.012 0.000 0.905 293 T CB 0.164 69.045 68.868 0.022 0.000 1.057 293 T HN 0.330 nan 8.240 nan 0.000 0.558 294 S N 1.748 117.474 115.700 0.044 0.000 2.533 294 S HA 0.470 4.941 4.470 0.002 0.000 0.271 294 S C -0.679 173.578 174.600 -0.570 0.000 1.143 294 S CA -0.736 57.379 58.200 -0.142 0.000 0.891 294 S CB 1.251 64.343 63.200 -0.179 0.000 1.105 294 S HN 0.375 nan 8.310 nan 0.000 0.468 295 N N 2.426 120.643 118.700 -0.805 0.000 2.238 295 N HA 0.265 5.006 4.740 0.002 0.000 0.235 295 N C 0.156 175.367 175.510 -0.500 0.000 1.209 295 N CA -0.129 52.344 53.050 -0.961 0.000 0.879 295 N CB 0.597 38.142 38.487 -1.569 0.000 1.136 295 N HN 0.575 nan 8.380 nan 0.000 0.517 296 A N 0.253 122.855 122.820 -0.364 0.000 2.346 296 A HA 0.335 4.656 4.320 0.002 0.000 0.252 296 A C 1.340 178.837 177.584 -0.145 0.000 1.089 296 A CA -0.030 51.899 52.037 -0.180 0.000 0.797 296 A CB 0.449 19.405 19.000 -0.074 0.000 1.047 296 A HN 0.270 nan 8.150 nan 0.000 0.494 297 S N -0.146 115.548 115.700 -0.011 0.000 2.399 297 S HA -0.074 4.397 4.470 0.002 0.000 0.231 297 S C 0.487 175.205 174.600 0.197 0.000 1.022 297 S CA 0.949 59.195 58.200 0.077 0.000 0.983 297 S CB -0.454 62.799 63.200 0.088 0.000 0.803 297 S HN 0.592 nan 8.310 nan 0.000 0.480 298 F N 0.673 120.652 119.950 0.047 0.000 2.379 298 F HA 0.526 5.054 4.527 0.002 0.000 0.332 298 F C -1.169 174.711 175.800 0.133 0.000 1.096 298 F CA -1.359 56.717 58.000 0.125 0.000 1.105 298 F CB 0.706 39.738 39.000 0.053 0.000 1.189 298 F HN 0.061 nan 8.300 nan 0.000 0.515 299 W N 6.986 127.709 121.300 -0.962 0.000 2.298 299 W HA 0.432 5.093 4.660 0.002 0.000 0.327 299 W C -2.380 173.745 176.519 -0.656 0.000 0.988 299 W CA -2.483 54.485 57.345 -0.629 0.000 1.448 299 W CB -0.005 29.163 29.460 -0.488 0.000 1.243 299 W HN 0.343 nan 8.180 nan 0.000 0.388 300 P HA 0.070 nan 4.420 nan 0.000 0.271 300 P C 0.153 177.496 177.300 0.072 0.000 1.216 300 P CA -0.121 63.061 63.100 0.137 0.000 0.771 300 P CB 0.762 32.559 31.700 0.163 0.000 0.864 301 S N 2.149 117.905 115.700 0.092 0.000 2.563 301 S HA 0.262 4.733 4.470 0.002 0.000 0.294 301 S C 1.385 176.008 174.600 0.038 0.000 1.279 301 S CA 0.342 58.574 58.200 0.054 0.000 1.069 301 S CB -0.617 62.618 63.200 0.058 0.000 0.828 301 S HN 1.019 nan 8.310 nan 0.000 0.497 302 G N 2.421 111.221 108.800 0.001 0.000 2.176 302 G HA2 -0.317 3.643 3.960 0.002 0.000 0.253 302 G HA3 -0.317 3.643 3.960 0.002 0.000 0.253 302 G C 0.690 175.567 174.900 -0.037 0.000 0.979 302 G CA 0.839 45.914 45.100 -0.042 0.000 0.641 302 G HN 1.818 nan 8.290 nan 0.000 0.530 303 T N -2.290 112.285 114.554 0.034 0.000 3.086 303 T HA 0.421 4.772 4.350 0.002 0.000 0.250 303 T C 0.707 175.499 174.700 0.155 0.000 1.074 303 T CA 0.958 63.127 62.100 0.114 0.000 0.988 303 T CB 0.429 69.321 68.868 0.040 0.000 0.988 303 T HN 0.575 nan 8.240 nan 0.000 0.530 304 K N 1.004 121.464 120.400 0.099 0.000 2.334 304 K HA 0.351 4.672 4.320 0.002 0.000 0.265 304 K C -1.625 175.048 176.600 0.121 0.000 1.039 304 K CA -0.823 55.598 56.287 0.223 0.000 0.920 304 K CB 0.478 33.178 32.500 0.334 0.000 1.160 304 K HN 0.180 nan 8.250 nan 0.000 0.451 305 Y N 2.056 122.490 120.300 0.224 0.000 2.330 305 Y HA 0.505 5.056 4.550 0.002 0.000 0.336 305 Y C 0.935 176.976 175.900 0.234 0.000 1.036 305 Y CA 0.060 58.285 58.100 0.209 0.000 1.125 305 Y CB 2.149 40.745 38.460 0.227 0.000 1.194 305 Y HN 0.821 nan 8.280 nan 0.000 0.469 306 G N 0.579 109.569 108.800 0.317 0.000 3.039 306 G HA2 0.683 4.644 3.960 0.002 0.000 0.202 306 G HA3 0.683 4.644 3.960 0.002 0.000 0.202 306 G C -1.532 173.564 174.900 0.327 0.000 1.151 306 G CA -0.500 44.790 45.100 0.316 0.000 0.836 306 G HN 0.712 nan 8.290 nan 0.000 0.598 307 A N -0.260 122.740 122.820 0.300 0.000 2.312 307 A HA 0.599 4.920 4.320 0.002 0.000 0.326 307 A C 1.380 179.040 177.584 0.127 0.000 1.172 307 A CA 0.618 52.818 52.037 0.272 0.000 0.821 307 A CB 1.320 20.547 19.000 0.378 0.000 1.166 307 A HN 1.512 nan 8.150 nan 0.000 0.493 308 S N 0.760 116.487 115.700 0.046 0.000 2.442 308 S HA 0.067 4.538 4.470 0.002 0.000 0.236 308 S C 0.814 175.433 174.600 0.032 0.000 1.007 308 S CA 1.069 59.279 58.200 0.017 0.000 0.965 308 S CB -0.277 62.907 63.200 -0.027 0.000 0.773 308 S HN 1.485 nan 8.310 nan 0.000 0.504 309 S N 0.045 115.777 115.700 0.053 0.000 2.537 309 S HA 0.425 4.896 4.470 0.002 0.000 0.271 309 S C 0.446 175.100 174.600 0.090 0.000 1.148 309 S CA -0.093 58.143 58.200 0.059 0.000 0.868 309 S CB 1.251 64.472 63.200 0.036 0.000 1.115 309 S HN 0.392 nan 8.310 nan 0.000 0.461 310 S N 1.952 117.705 115.700 0.089 0.000 2.595 310 S HA -0.034 4.437 4.470 0.002 0.000 0.235 310 S C 1.401 176.062 174.600 0.102 0.000 0.974 310 S CA 1.021 59.284 58.200 0.105 0.000 0.942 310 S CB -0.642 62.615 63.200 0.095 0.000 0.766 310 S HN 1.034 nan 8.310 nan 0.000 0.536 311 S N 0.260 116.012 115.700 0.087 0.000 2.503 311 S HA 0.154 4.625 4.470 0.002 0.000 0.215 311 S C 0.238 174.890 174.600 0.088 0.000 1.003 311 S CA -0.457 57.790 58.200 0.078 0.000 0.910 311 S CB -0.168 63.065 63.200 0.054 0.000 0.790 311 S HN 0.396 nan 8.310 nan 0.000 0.514 312 E N 2.768 123.034 120.200 0.110 0.000 2.129 312 E HA 0.402 4.753 4.350 0.002 0.000 0.283 312 E C -0.366 176.403 176.600 0.281 0.000 1.080 312 E CA -0.136 56.351 56.400 0.145 0.000 0.867 312 E CB 0.651 30.395 29.700 0.073 0.000 1.056 312 E HN 0.252 nan 8.360 nan 0.000 0.404 313 K N 1.545 122.088 120.400 0.238 0.000 2.185 313 K HA 0.446 4.767 4.320 0.002 0.000 0.240 313 K C -0.125 176.586 176.600 0.185 0.000 0.983 313 K CA -1.268 55.122 56.287 0.172 0.000 0.873 313 K CB 1.532 34.091 32.500 0.099 0.000 1.118 313 K HN 0.280 nan 8.250 nan 0.000 0.441 314 L N 1.084 122.244 121.223 -0.104 0.000 2.272 314 L HA 0.473 4.814 4.340 0.002 0.000 0.289 314 L C -0.863 175.958 176.870 -0.081 0.000 1.032 314 L CA -0.129 54.561 54.840 -0.251 0.000 0.810 314 L CB 1.035 42.633 42.059 -0.768 0.000 1.205 314 L HN 0.688 nan 8.230 nan 0.000 0.422 315 A N 5.828 128.653 122.820 0.009 0.000 2.330 315 A HA 0.597 4.917 4.320 0.002 0.000 0.327 315 A C -0.507 177.088 177.584 0.019 0.000 1.155 315 A CA -0.744 51.317 52.037 0.039 0.000 0.803 315 A CB 0.570 19.598 19.000 0.048 0.000 1.208 315 A HN 0.777 nan 8.150 nan 0.000 0.477 316 L N 2.371 123.609 121.223 0.025 0.000 2.543 316 L HA -0.046 4.295 4.340 0.002 0.000 0.285 316 L C 0.439 177.298 176.870 -0.018 0.000 1.236 316 L CA 0.235 55.067 54.840 -0.013 0.000 0.871 316 L CB 0.041 42.082 42.059 -0.030 0.000 1.121 316 L HN 0.921 nan 8.230 nan 0.000 0.501 317 N N 1.286 119.966 118.700 -0.033 0.000 2.714 317 N HA -0.208 4.532 4.740 0.002 0.000 0.250 317 N C -0.323 175.187 175.510 -0.000 0.000 1.117 317 N CA 1.083 54.121 53.050 -0.020 0.000 0.719 317 N CB -0.776 37.699 38.487 -0.021 0.000 1.081 317 N HN 0.595 nan 8.380 nan 0.000 0.557 318 K N 1.021 121.429 120.400 0.013 0.000 2.443 318 K HA 0.243 4.564 4.320 0.002 0.000 0.252 318 K C -1.231 175.408 176.600 0.064 0.000 0.933 318 K CA -0.579 55.728 56.287 0.033 0.000 0.792 318 K CB 1.319 33.843 32.500 0.041 0.000 1.185 318 K HN -0.210 nan 8.250 nan 0.000 0.425 319 D N 2.481 122.913 120.400 0.054 0.000 2.506 319 D HA -0.014 4.627 4.640 0.002 0.000 0.234 319 D C -0.973 175.402 176.300 0.125 0.000 1.143 319 D CA 0.813 54.855 54.000 0.070 0.000 0.871 319 D CB 0.166 40.981 40.800 0.024 0.000 1.190 319 D HN 0.298 nan 8.370 nan 0.000 0.459 320 F N 1.596 121.533 119.950 -0.023 0.000 2.536 320 F HA 0.302 4.830 4.527 0.001 0.000 0.322 320 F C -0.646 175.141 175.800 -0.021 0.000 1.144 320 F CA -1.151 56.836 58.000 -0.022 0.000 0.924 320 F CB 1.081 40.066 39.000 -0.026 0.000 1.181 320 F HN -0.056 nan 8.300 nan 0.000 0.438 321 K N 6.855 126.971 120.400 -0.473 0.000 2.349 321 K HA 0.367 4.688 4.320 0.002 0.000 0.289 321 K C -0.798 175.648 176.600 -0.256 0.000 1.064 321 K CA 0.102 56.210 56.287 -0.299 0.000 0.947 321 K CB 0.378 32.712 32.500 -0.276 0.000 1.007 321 K HN 0.582 nan 8.250 nan 0.000 0.478 322 L N 2.217 123.434 121.223 -0.010 0.000 2.375 322 L HA 0.382 4.723 4.340 0.002 0.000 0.271 322 L C 0.198 177.140 176.870 0.120 0.000 1.107 322 L CA -0.275 54.656 54.840 0.152 0.000 0.806 322 L CB 1.274 43.447 42.059 0.190 0.000 1.146 322 L HN 0.613 nan 8.230 nan 0.000 0.447 323 T N 0.067 114.719 114.554 0.164 0.000 2.907 323 T HA 0.213 4.564 4.350 0.002 0.000 0.292 323 T C 0.399 175.070 174.700 -0.049 0.000 1.043 323 T CA -0.586 61.552 62.100 0.063 0.000 1.003 323 T CB 2.056 70.932 68.868 0.013 0.000 1.084 323 T HN 0.663 nan 8.240 nan 0.000 0.483 324 N N 0.118 118.699 118.700 -0.198 0.000 2.407 324 N HA 0.238 4.979 4.740 0.002 0.000 0.182 324 N C 0.767 176.158 175.510 -0.199 0.000 1.079 324 N CA -0.194 52.591 53.050 -0.441 0.000 0.882 324 N CB 0.255 38.439 38.487 -0.505 0.000 1.106 324 N HN 0.760 nan 8.380 nan 0.000 0.461 325 A N 0.790 123.547 122.820 -0.105 0.000 2.498 325 A HA 0.462 4.783 4.320 0.002 0.000 0.239 325 A C 1.250 178.810 177.584 -0.040 0.000 1.068 325 A CA 0.588 52.590 52.037 -0.058 0.000 0.766 325 A CB -0.589 18.389 19.000 -0.037 0.000 1.003 325 A HN 0.520 nan 8.150 nan 0.000 0.497 326 G N 1.413 110.195 108.800 -0.029 0.000 2.614 326 G HA2 -0.321 3.640 3.960 0.002 0.000 0.303 326 G HA3 -0.321 3.640 3.960 0.002 0.000 0.303 326 G C 0.230 175.119 174.900 -0.019 0.000 1.270 326 G CA 0.744 45.833 45.100 -0.018 0.000 0.988 326 G HN 1.642 nan 8.290 nan 0.000 0.551 327 N N 2.151 120.845 118.700 -0.010 0.000 2.898 327 N HA 0.557 5.298 4.740 0.002 0.000 0.245 327 N C -2.471 173.047 175.510 0.012 0.000 1.185 327 N CA -1.309 51.736 53.050 -0.009 0.000 0.879 327 N CB 0.737 39.211 38.487 -0.021 0.000 1.157 327 N HN 0.366 nan 8.380 nan 0.000 0.503 328 P HA 0.045 nan 4.420 nan 0.000 0.264 328 P C -0.659 176.698 177.300 0.094 0.000 1.179 328 P CA -0.008 63.132 63.100 0.067 0.000 0.763 328 P CB 0.555 32.306 31.700 0.086 0.000 0.806 329 A N 3.352 126.240 122.820 0.113 0.000 2.287 329 A HA 0.260 4.581 4.320 0.002 0.000 0.273 329 A C 0.385 178.086 177.584 0.195 0.000 1.091 329 A CA -0.576 51.539 52.037 0.131 0.000 0.817 329 A CB 0.091 19.164 19.000 0.121 0.000 1.069 329 A HN 0.560 nan 8.150 nan 0.000 0.492 330 N N -0.010 118.828 118.700 0.229 0.000 2.441 330 N HA 0.195 4.936 4.740 0.002 0.000 0.251 330 N C 0.039 175.691 175.510 0.237 0.000 1.242 330 N CA 0.362 53.612 53.050 0.335 0.000 0.898 330 N CB 0.360 39.143 38.487 0.494 0.000 1.100 330 N HN 0.535 nan 8.380 nan 0.000 0.443 334 D N -0.757 119.736 120.400 0.155 0.000 2.351 334 D HA -0.125 4.516 4.640 0.002 0.000 0.216 334 D C 1.479 177.841 176.300 0.103 0.000 0.968 334 D CA 1.482 55.546 54.000 0.107 0.000 0.899 334 D CB -0.363 40.485 40.800 0.080 0.000 0.907 334 D HN 0.377 nan 8.370 nan 0.000 0.514 335 S N -1.451 114.325 115.700 0.126 0.000 2.593 335 S HA -0.004 4.467 4.470 0.002 0.000 0.217 335 S C 0.777 175.424 174.600 0.079 0.000 0.966 335 S CA -0.434 57.811 58.200 0.074 0.000 0.914 335 S CB -0.329 62.888 63.200 0.028 0.000 0.776 335 S HN 0.221 nan 8.310 nan 0.000 0.523 336 Q N 1.946 121.816 119.800 0.115 0.000 2.509 336 Q HA 0.398 4.739 4.340 0.002 0.000 0.230 336 Q C -0.732 175.324 176.000 0.094 0.000 1.089 336 Q CA -0.274 55.593 55.803 0.108 0.000 0.901 336 Q CB 0.676 29.502 28.738 0.147 0.000 1.208 336 Q HN 0.381 nan 8.270 nan 0.000 0.529 337 Q N 1.435 121.280 119.800 0.076 0.000 2.433 337 Q HA 0.492 4.833 4.340 0.002 0.000 0.279 337 Q C -0.201 175.827 176.000 0.047 0.000 1.105 337 Q CA -0.818 55.030 55.803 0.075 0.000 0.815 337 Q CB 2.402 31.191 28.738 0.085 0.000 1.403 337 Q HN 0.566 nan 8.270 nan 0.000 0.435 338 I N 0.903 121.484 120.570 0.020 0.000 2.638 338 I HA 0.119 4.290 4.170 0.002 0.000 0.286 338 I C 0.310 176.340 176.117 -0.144 0.000 1.088 338 I CA 0.162 61.403 61.300 -0.098 0.000 1.397 338 I CB 0.935 38.803 38.000 -0.220 0.000 1.414 338 I HN 0.315 nan 8.210 nan 0.000 0.566 339 T N 5.257 119.739 114.554 -0.119 0.000 2.799 339 T HA 0.437 4.788 4.350 0.002 0.000 0.286 339 T C -0.773 173.953 174.700 0.044 0.000 0.973 339 T CA -0.188 61.934 62.100 0.037 0.000 1.035 339 T CB 0.385 69.305 68.868 0.086 0.000 0.932 339 T HN 0.174 nan 8.240 nan 0.000 0.469 340 Y N 2.245 122.798 120.300 0.423 0.000 2.528 340 Y HA 0.680 5.231 4.550 0.001 0.000 0.335 340 Y C -0.099 176.284 175.900 0.805 0.000 1.093 340 Y CA -1.522 56.903 58.100 0.541 0.000 1.134 340 Y CB 1.304 40.034 38.460 0.450 0.000 1.253 340 Y HN 0.689 nan 8.280 nan 0.000 0.478 341 F N -1.144 119.277 119.950 0.785 0.000 2.577 341 F HA 0.620 5.148 4.527 0.001 0.000 0.318 341 F C -0.958 174.909 175.800 0.112 0.000 1.065 341 F CA -1.308 56.967 58.000 0.457 0.000 0.929 341 F CB 1.071 40.294 39.000 0.372 0.000 1.237 341 F HN 0.478 nan 8.300 nan 0.000 0.468 342 H N 0.890 119.668 119.070 -0.487 0.000 2.548 342 H HA 0.573 5.130 4.556 0.002 0.000 0.331 342 H C -1.059 174.085 175.328 -0.308 0.000 1.093 342 H CA -0.292 55.144 56.048 -1.021 0.000 1.367 342 H CB 1.404 30.432 29.762 -1.223 0.000 1.455 342 H HN 0.745 nan 8.280 nan 0.000 0.519 343 S N 3.632 118.858 115.700 -0.791 0.000 2.721 343 S HA 0.107 4.578 4.470 0.002 0.000 0.264 343 S C 0.470 174.768 174.600 -0.503 0.000 1.161 343 S CA -0.580 57.378 58.200 -0.404 0.000 1.113 343 S CB -0.073 63.117 63.200 -0.016 0.000 1.079 343 S HN 0.935 nan 8.310 nan 0.000 0.479 344 H N 3.268 121.903 119.070 -0.725 0.000 2.387 344 H HA -0.013 4.544 4.556 0.002 0.000 0.299 344 H C 0.614 175.645 175.328 -0.495 0.000 1.090 344 H CA 1.832 57.553 56.048 -0.545 0.000 1.332 344 H CB 0.098 29.534 29.762 -0.543 0.000 1.386 344 H HN 0.667 nan 8.280 nan 0.000 0.516 345 F N -0.190 119.728 119.950 -0.054 0.000 2.795 345 F HA 0.079 4.607 4.527 0.002 0.000 0.303 345 F C 0.866 176.613 175.800 -0.087 0.000 1.186 345 F CA 0.262 58.205 58.000 -0.095 0.000 1.415 345 F CB -0.367 38.607 39.000 -0.043 0.000 1.106 345 F HN 0.226 nan 8.300 nan 0.000 0.558 346 C N 0.923 120.288 119.300 0.108 0.000 4.350 346 C HA -0.199 4.262 4.460 0.002 0.000 0.302 346 C C 0.709 175.808 174.990 0.182 0.000 1.390 346 C CA 0.789 59.941 59.018 0.224 0.000 2.016 346 C CB -2.907 24.904 27.740 0.118 0.000 1.271 346 C HN 0.601 nan 8.230 nan 0.000 0.760 347 T N -0.638 113.825 114.554 -0.153 0.000 2.952 347 T HA 0.543 4.894 4.350 0.002 0.000 0.305 347 T C 0.505 174.722 174.700 -0.806 0.000 1.064 347 T CA 0.264 62.056 62.100 -0.513 0.000 1.008 347 T CB 1.055 69.550 68.868 -0.622 0.000 1.078 347 T HN 0.348 nan 8.240 nan 0.000 0.459 348 D N 2.316 122.132 120.400 -0.973 0.000 2.352 348 D HA 0.010 4.651 4.640 0.002 0.000 0.232 348 D C 0.812 177.043 176.300 -0.115 0.000 1.055 348 D CA 0.065 53.687 54.000 -0.630 0.000 0.891 348 D CB -0.078 40.419 40.800 -0.506 0.000 0.897 348 D HN 0.590 nan 8.370 nan 0.000 0.529 349 W N -0.047 121.018 121.300 -0.391 0.000 2.863 349 W HA 0.235 4.896 4.660 0.002 0.000 0.258 349 W C 0.076 176.635 176.519 0.066 0.000 1.298 349 W CA -0.230 56.988 57.345 -0.211 0.000 1.451 349 W CB -0.009 29.282 29.460 -0.282 0.000 1.107 349 W HN -0.201 nan 8.180 nan 0.000 0.641 350 F N 0.104 120.057 119.950 0.005 0.000 2.507 350 F HA 0.702 5.230 4.527 0.001 0.000 0.327 350 F C 0.191 175.966 175.800 -0.041 0.000 1.068 350 F CA -3.309 54.654 58.000 -0.062 0.000 0.965 350 F CB 0.633 39.460 39.000 -0.288 0.000 1.192 350 F HN -0.314 nan 8.300 nan 0.000 0.476 351 A N 1.498 124.425 122.820 0.178 0.000 2.402 351 A HA 0.573 4.894 4.320 0.002 0.000 0.291 351 A C -1.341 176.445 177.584 0.338 0.000 1.051 351 A CA -0.793 51.321 52.037 0.128 0.000 0.716 351 A CB 0.610 19.245 19.000 -0.608 0.000 1.223 351 A HN 0.623 nan 8.150 nan 0.000 0.425 352 D N 1.506 122.067 120.400 0.268 0.000 2.424 352 D HA 0.376 5.017 4.640 0.002 0.000 0.244 352 D C 0.136 176.554 176.300 0.196 0.000 1.134 352 D CA 0.655 54.789 54.000 0.223 0.000 0.881 352 D CB 0.636 41.488 40.800 0.087 0.000 1.191 352 D HN 0.473 nan 8.370 nan 0.000 0.445 353 L N 2.407 123.618 121.223 -0.020 0.000 2.417 353 L HA 0.228 4.569 4.340 0.002 0.000 0.268 353 L C 0.514 177.025 176.870 -0.599 0.000 1.158 353 L CA -0.388 54.208 54.840 -0.406 0.000 0.819 353 L CB 0.542 42.292 42.059 -0.516 0.000 1.112 353 L HN 0.350 nan 8.230 nan 0.000 0.458 354 N N 0.535 118.854 118.700 -0.635 0.000 2.408 354 N HA 0.254 4.995 4.740 0.002 0.000 0.280 354 N C -0.496 174.642 175.510 -0.620 0.000 1.002 354 N CA -0.292 52.460 53.050 -0.497 0.000 0.907 354 N CB 0.835 39.199 38.487 -0.205 0.000 1.161 354 N HN 0.348 nan 8.380 nan 0.000 0.488 355 Y N 2.133 122.332 120.300 -0.169 0.000 2.445 355 Y HA 0.431 4.982 4.550 0.002 0.000 0.247 355 Y C 1.429 177.336 175.900 0.011 0.000 1.129 355 Y CA 0.246 58.305 58.100 -0.069 0.000 1.251 355 Y CB 0.238 38.682 38.460 -0.027 0.000 1.176 355 Y HN 0.790 nan 8.280 nan 0.000 0.522 356 G N 0.833 109.695 108.800 0.103 0.000 2.725 356 G HA2 -0.214 3.747 3.960 0.002 0.000 0.220 356 G HA3 -0.214 3.747 3.960 0.002 0.000 0.220 356 G C -2.724 172.319 174.900 0.239 0.000 1.357 356 G CA -1.304 43.877 45.100 0.134 0.000 0.866 356 G HN -0.008 nan 8.290 nan 0.000 0.548 357 P HA 0.195 nan 4.420 nan 0.000 0.261 357 P C 1.246 178.655 177.300 0.181 0.000 1.173 357 P CA 0.311 63.515 63.100 0.174 0.000 0.760 357 P CB 1.070 32.827 31.700 0.096 0.000 0.783 358 V N 3.280 123.257 119.914 0.105 0.000 2.380 358 V HA -0.246 3.875 4.120 0.002 0.000 0.251 358 V C 1.229 177.340 176.094 0.029 0.000 1.063 358 V CA 2.164 64.481 62.300 0.027 0.000 1.055 358 V CB -0.663 30.972 31.823 -0.314 0.000 0.657 358 V HN 0.534 nan 8.190 nan 0.000 0.455 359 D N -1.054 119.349 120.400 0.005 0.000 2.363 359 D HA -0.051 4.590 4.640 0.002 0.000 0.226 359 D C 1.822 178.126 176.300 0.008 0.000 1.020 359 D CA 0.641 54.638 54.000 -0.005 0.000 0.892 359 D CB 0.267 41.061 40.800 -0.010 0.000 0.900 359 D HN 0.610 nan 8.370 nan 0.000 0.531 360 Q N -0.504 119.317 119.800 0.036 0.000 2.214 360 Q HA 0.245 4.586 4.340 0.002 0.000 0.229 360 Q C 1.919 177.945 176.000 0.044 0.000 0.835 360 Q CA -0.085 55.740 55.803 0.038 0.000 0.953 360 Q CB 0.761 29.530 28.738 0.053 0.000 1.131 360 Q HN 0.097 nan 8.270 nan 0.000 0.501 361 A N 0.913 123.770 122.820 0.062 0.000 1.958 361 A HA -0.201 4.120 4.320 0.002 0.000 0.221 361 A C 2.111 179.621 177.584 -0.123 0.000 1.178 361 A CA 1.907 53.982 52.037 0.062 0.000 0.642 361 A CB -1.157 17.947 19.000 0.173 0.000 0.816 361 A HN 0.481 nan 8.150 nan 0.000 0.453 362 G N -0.809 107.869 108.800 -0.203 0.000 2.450 362 G HA2 -0.179 3.782 3.960 0.002 0.000 0.220 362 G HA3 -0.179 3.782 3.960 0.002 0.000 0.220 362 G C 1.087 176.036 174.900 0.081 0.000 1.130 362 G CA 1.002 46.006 45.100 -0.160 0.000 0.760 362 G HN 0.540 nan 8.290 nan 0.000 0.557 363 E N 0.644 120.878 120.200 0.056 0.000 2.451 363 E HA 0.097 4.448 4.350 0.002 0.000 0.194 363 E C 0.832 177.468 176.600 0.061 0.000 1.027 363 E CA -0.054 56.386 56.400 0.067 0.000 0.914 363 E CB 0.393 30.116 29.700 0.038 0.000 1.054 363 E HN 0.447 nan 8.360 nan 0.000 0.461 364 S N 1.306 117.063 115.700 0.096 0.000 2.565 364 S HA 0.225 4.696 4.470 0.002 0.000 0.274 364 S C -1.384 173.195 174.600 -0.035 0.000 1.309 364 S CA -1.088 57.138 58.200 0.043 0.000 1.043 364 S CB 1.899 65.166 63.200 0.113 0.000 0.939 364 S HN -0.153 nan 8.310 nan 0.000 0.504 365 P HA -0.057 nan 4.420 nan 0.000 0.217 365 P C 1.476 178.395 177.300 -0.636 0.000 1.151 365 P CA 1.492 64.393 63.100 -0.332 0.000 0.828 365 P CB -0.225 31.301 31.700 -0.290 0.000 0.788 366 A N -0.334 121.902 122.820 -0.974 0.000 1.877 366 A HA -0.230 4.091 4.320 0.002 0.000 0.216 366 A C 2.409 179.872 177.584 -0.202 0.000 1.186 366 A CA 1.595 53.047 52.037 -0.975 0.000 0.620 366 A CB -1.976 16.497 19.000 -0.877 0.000 0.822 366 A HN 0.148 nan 8.150 nan 0.000 0.443 367 Y N 0.612 120.932 120.300 0.032 0.000 2.145 367 Y HA -0.243 4.308 4.550 0.001 0.000 0.286 367 Y C 2.537 178.438 175.900 0.001 0.000 1.145 367 Y CA 2.281 60.440 58.100 0.098 0.000 1.148 367 Y CB -0.535 37.975 38.460 0.082 0.000 0.981 367 Y HN 0.445 nan 8.280 nan 0.000 0.507 368 Q N -0.243 119.510 119.800 -0.079 0.000 2.135 368 Q HA -0.226 4.114 4.340 0.002 0.000 0.204 368 Q C 2.469 178.382 176.000 -0.146 0.000 0.981 368 Q CA 1.567 57.290 55.803 -0.133 0.000 0.856 368 Q CB -0.383 28.339 28.738 -0.027 0.000 0.902 368 Q HN 0.631 nan 8.270 nan 0.000 0.425 369 A N 0.708 123.458 122.820 -0.117 0.000 1.897 369 A HA -0.112 4.209 4.320 0.002 0.000 0.215 369 A C 1.975 179.632 177.584 0.120 0.000 1.181 369 A CA 0.802 52.857 52.037 0.030 0.000 0.620 369 A CB -0.438 18.560 19.000 -0.004 0.000 0.821 369 A HN 0.372 nan 8.150 nan 0.000 0.443 370 I N -0.767 119.824 120.570 0.033 0.000 2.546 370 I HA -0.122 4.049 4.170 0.002 0.000 0.255 370 I C 2.506 178.644 176.117 0.035 0.000 1.163 370 I CA 0.925 62.238 61.300 0.022 0.000 1.457 370 I CB 0.041 37.979 38.000 -0.103 0.000 1.092 370 I HN 0.330 nan 8.210 nan 0.000 0.434 371 A N -0.345 122.363 122.820 -0.188 0.000 1.930 371 A HA -0.214 4.107 4.320 0.002 0.000 0.215 371 A C 1.936 179.473 177.584 -0.080 0.000 1.176 371 A CA 1.686 53.632 52.037 -0.151 0.000 0.632 371 A CB -0.556 18.111 19.000 -0.554 0.000 0.819 371 A HN 0.456 nan 8.150 nan 0.000 0.445 372 D N -0.099 120.251 120.400 -0.084 0.000 2.144 372 D HA -0.006 4.635 4.640 0.002 0.000 0.200 372 D C 1.986 178.280 176.300 -0.010 0.000 0.978 372 D CA 1.343 55.299 54.000 -0.074 0.000 0.833 372 D CB -0.092 40.692 40.800 -0.028 0.000 0.961 372 D HN 0.334 nan 8.370 nan 0.000 0.470 373 A N 0.336 123.225 122.820 0.116 0.000 1.930 373 A HA 0.065 4.386 4.320 0.002 0.000 0.217 373 A C 2.324 180.073 177.584 0.275 0.000 1.175 373 A CA 1.839 54.006 52.037 0.216 0.000 0.627 373 A CB -0.915 18.323 19.000 0.396 0.000 0.815 373 A HN 0.299 nan 8.150 nan 0.000 0.443 374 A N -0.107 122.873 122.820 0.267 0.000 1.930 374 A HA -0.139 4.182 4.320 0.002 0.000 0.217 374 A C 2.080 179.705 177.584 0.068 0.000 1.175 374 A CA 1.742 53.879 52.037 0.166 0.000 0.627 374 A CB -0.405 18.602 19.000 0.012 0.000 0.815 374 A HN 0.537 nan 8.150 nan 0.000 0.443 375 K N -0.681 119.646 120.400 -0.121 0.000 2.103 375 K HA -0.115 4.206 4.320 0.002 0.000 0.207 375 K C 2.092 178.630 176.600 -0.102 0.000 1.048 375 K CA 1.060 57.130 56.287 -0.362 0.000 0.930 375 K CB -0.461 31.541 32.500 -0.830 0.000 0.716 375 K HN 0.480 nan 8.250 nan 0.000 0.444 376 G N 0.496 109.232 108.800 -0.106 0.000 2.442 376 G HA2 -0.238 3.723 3.960 0.002 0.000 0.219 376 G HA3 -0.238 3.723 3.960 0.002 0.000 0.219 376 G C 0.983 175.787 174.900 -0.160 0.000 1.141 376 G CA 0.757 45.761 45.100 -0.161 0.000 0.763 376 G HN 0.373 nan 8.290 nan 0.000 0.554 377 W N 0.422 121.811 121.300 0.148 0.000 2.436 377 W HA 0.230 4.891 4.660 0.001 0.000 0.284 377 W C 2.483 179.158 176.519 0.261 0.000 1.225 377 W CA -0.234 57.234 57.345 0.207 0.000 1.271 377 W CB -0.122 29.453 29.460 0.191 0.000 1.114 377 W HN 0.099 nan 8.180 nan 0.000 0.559 378 I N 0.290 121.106 120.570 0.411 0.000 2.315 378 I HA -0.257 3.914 4.170 0.002 0.000 0.248 378 I C 2.519 178.866 176.117 0.384 0.000 1.117 378 I CA 1.314 62.850 61.300 0.394 0.000 1.404 378 I CB -0.863 37.311 38.000 0.289 0.000 1.071 378 I HN -0.050 nan 8.210 nan 0.000 0.419 379 A N 0.455 123.487 122.820 0.353 0.000 2.121 379 A HA -0.107 4.214 4.320 0.002 0.000 0.218 379 A C 2.219 179.936 177.584 0.222 0.000 1.154 379 A CA 1.068 53.265 52.037 0.267 0.000 0.679 379 A CB -0.418 18.726 19.000 0.239 0.000 0.795 379 A HN 0.330 nan 8.150 nan 0.000 0.458 380 R N -1.646 119.012 120.500 0.263 0.000 2.317 380 R HA 0.185 4.526 4.340 0.002 0.000 0.208 380 R C 1.183 177.677 176.300 0.322 0.000 0.914 380 R CA 0.650 56.919 56.100 0.282 0.000 1.060 380 R CB 0.154 30.670 30.300 0.359 0.000 1.015 380 R HN 0.663 nan 8.270 nan 0.000 0.498 381 G N 0.586 109.604 108.800 0.362 0.000 2.201 381 G HA2 -0.233 3.728 3.960 0.002 0.000 0.212 381 G HA3 -0.233 3.728 3.960 0.002 0.000 0.212 381 G C 0.240 175.407 174.900 0.446 0.000 0.994 381 G CA -0.190 45.145 45.100 0.393 0.000 0.644 381 G HN 0.105 nan 8.290 nan 0.000 0.508 382 V N 2.003 122.205 119.914 0.480 0.000 2.694 382 V HA 0.129 4.250 4.120 0.002 0.000 0.306 382 V C 1.227 177.610 176.094 0.482 0.000 1.054 382 V CA 1.170 63.758 62.300 0.480 0.000 1.161 382 V CB 1.097 33.247 31.823 0.545 0.000 0.916 382 V HN 0.362 nan 8.190 nan 0.000 0.490 383 D N 2.816 123.444 120.400 0.379 0.000 2.354 383 D HA 0.248 4.888 4.640 0.002 0.000 0.209 383 D C 0.712 176.954 176.300 -0.098 0.000 1.015 383 D CA 1.089 55.235 54.000 0.243 0.000 0.867 383 D CB 1.147 42.089 40.800 0.237 0.000 0.933 383 D HN 0.762 nan 8.370 nan 0.000 0.520 384 G N 0.008 108.791 108.800 -0.029 0.000 2.441 384 G HA2 0.489 4.450 3.960 0.002 0.000 0.294 384 G HA3 0.489 4.450 3.960 0.002 0.000 0.294 384 G C -2.022 172.809 174.900 -0.114 0.000 1.393 384 G CA -0.790 43.971 45.100 -0.565 0.000 0.796 384 G HN 0.014 nan 8.290 nan 0.000 0.494 385 L N 0.365 121.476 121.223 -0.186 0.000 2.401 385 L HA 0.665 5.005 4.340 0.002 0.000 0.266 385 L C -0.138 176.714 176.870 -0.031 0.000 0.991 385 L CA -1.092 53.772 54.840 0.041 0.000 0.818 385 L CB 2.408 44.576 42.059 0.181 0.000 1.321 385 L HN 0.503 nan 8.230 nan 0.000 0.413 386 R N 3.824 124.326 120.500 0.003 0.000 2.229 386 R HA 0.507 4.847 4.340 0.002 0.000 0.332 386 R C -1.457 174.872 176.300 0.049 0.000 0.989 386 R CA -0.521 55.490 56.100 -0.147 0.000 0.842 386 R CB 0.744 30.712 30.300 -0.553 0.000 1.119 386 R HN 0.641 nan 8.270 nan 0.000 0.456 387 L N 3.940 125.208 121.223 0.075 0.000 2.265 387 L HA 0.226 4.567 4.340 0.002 0.000 0.288 387 L C 0.359 177.327 176.870 0.163 0.000 1.058 387 L CA -0.676 54.275 54.840 0.184 0.000 0.809 387 L CB 1.121 43.307 42.059 0.212 0.000 1.179 387 L HN 0.543 nan 8.230 nan 0.000 0.429 388 D N 3.095 123.617 120.400 0.205 0.000 2.345 388 D HA 0.318 4.959 4.640 0.002 0.000 0.247 388 D C 0.710 177.110 176.300 0.167 0.000 1.108 388 D CA 0.253 54.369 54.000 0.193 0.000 0.894 388 D CB 1.173 42.115 40.800 0.236 0.000 1.203 388 D HN 0.725 nan 8.370 nan 0.000 0.430 389 A N 2.760 125.681 122.820 0.168 0.000 2.409 389 A HA -0.187 4.134 4.320 0.002 0.000 0.290 389 A C 1.594 179.260 177.584 0.137 0.000 1.440 389 A CA 1.038 53.204 52.037 0.216 0.000 0.775 389 A CB -2.053 17.277 19.000 0.550 0.000 1.069 389 A HN 1.004 nan 8.150 nan 0.000 0.389 390 V N -1.156 118.806 119.914 0.079 0.000 2.720 390 V HA -0.222 3.898 4.120 0.002 0.000 0.256 390 V C 1.979 178.138 176.094 0.108 0.000 1.082 390 V CA 2.316 64.692 62.300 0.126 0.000 1.101 390 V CB -0.793 31.133 31.823 0.172 0.000 0.693 390 V HN 0.954 nan 8.190 nan 0.000 0.479 391 K N -1.059 119.254 120.400 -0.145 0.000 2.525 391 K HA -0.015 4.306 4.320 0.002 0.000 0.192 391 K C 1.380 177.812 176.600 -0.281 0.000 1.029 391 K CA 1.034 57.192 56.287 -0.215 0.000 1.029 391 K CB -0.291 31.871 32.500 -0.564 0.000 0.814 391 K HN 0.595 nan 8.250 nan 0.000 0.503 392 H N -0.022 119.025 119.070 -0.038 0.000 2.893 392 H HA 0.244 4.801 4.556 0.001 0.000 0.270 392 H C 1.618 176.972 175.328 0.045 0.000 1.095 392 H CA -0.211 55.755 56.048 -0.136 0.000 1.186 392 H CB 0.294 29.765 29.762 -0.485 0.000 1.562 392 H HN 0.109 nan 8.280 nan 0.000 0.536 393 I N 0.365 121.037 120.570 0.170 0.000 2.052 393 I HA -0.288 3.883 4.170 0.002 0.000 0.235 393 I C 0.457 176.568 176.117 -0.009 0.000 1.046 393 I CA 1.532 62.870 61.300 0.064 0.000 1.308 393 I CB -0.322 37.663 38.000 -0.024 0.000 1.031 393 I HN 0.032 nan 8.210 nan 0.000 0.395 394 Y N 0.209 120.558 120.300 0.082 0.000 2.335 394 Y HA 0.004 4.554 4.550 0.001 0.000 0.331 394 Y C 1.367 177.396 175.900 0.215 0.000 1.094 394 Y CA 0.221 58.393 58.100 0.121 0.000 1.253 394 Y CB 0.467 38.968 38.460 0.068 0.000 1.203 394 Y HN 0.049 nan 8.280 nan 0.000 0.508 395 H N 0.898 120.116 119.070 0.248 0.000 2.394 395 H HA -0.171 4.386 4.556 0.002 0.000 0.297 395 H C 0.959 176.456 175.328 0.281 0.000 1.113 395 H CA 1.798 58.010 56.048 0.273 0.000 1.277 395 H CB 0.207 30.031 29.762 0.104 0.000 1.370 395 H HN 0.444 nan 8.280 nan 0.000 0.506 396 S N -0.238 115.638 115.700 0.295 0.000 2.499 396 S HA 0.018 4.489 4.470 0.002 0.000 0.275 396 S C 1.179 175.866 174.600 0.145 0.000 1.257 396 S CA -0.103 58.209 58.200 0.186 0.000 1.050 396 S CB 0.682 63.979 63.200 0.161 0.000 0.937 396 S HN 0.675 nan 8.310 nan 0.000 0.490 397 E N 2.814 123.070 120.200 0.092 0.000 2.371 397 E HA -0.049 4.302 4.350 0.002 0.000 0.194 397 E C 1.186 177.873 176.600 0.145 0.000 1.012 397 E CA 1.017 57.479 56.400 0.102 0.000 0.860 397 E CB -0.309 29.369 29.700 -0.037 0.000 0.811 397 E HN 0.720 nan 8.360 nan 0.000 0.502 398 T N -1.250 113.353 114.554 0.082 0.000 3.044 398 T HA 0.069 4.420 4.350 0.002 0.000 0.250 398 T C 1.247 175.961 174.700 0.023 0.000 1.081 398 T CA 0.091 62.225 62.100 0.056 0.000 1.040 398 T CB 0.077 68.967 68.868 0.038 0.000 0.962 398 T HN 0.198 nan 8.240 nan 0.000 0.506 399 S N 1.320 117.033 115.700 0.021 0.000 2.633 399 S HA 0.223 4.694 4.470 0.002 0.000 0.257 399 S C 0.881 175.438 174.600 -0.072 0.000 1.265 399 S CA -0.631 57.562 58.200 -0.011 0.000 0.980 399 S CB 0.697 63.898 63.200 0.002 0.000 1.017 399 S HN 0.362 nan 8.310 nan 0.000 0.577 400 E N -0.061 120.086 120.200 -0.088 0.000 2.478 400 E HA -0.007 4.344 4.350 0.002 0.000 0.194 400 E C 1.702 178.197 176.600 -0.175 0.000 1.045 400 E CA 0.123 56.447 56.400 -0.128 0.000 0.868 400 E CB -0.027 29.621 29.700 -0.086 0.000 0.885 400 E HN 0.687 nan 8.360 nan 0.000 0.505 401 E N 1.268 121.348 120.200 -0.200 0.000 2.021 401 E HA -0.245 4.106 4.350 0.002 0.000 0.200 401 E C 1.676 178.115 176.600 -0.269 0.000 1.015 401 E CA 1.562 57.744 56.400 -0.364 0.000 0.824 401 E CB -0.192 29.181 29.700 -0.545 0.000 0.762 401 E HN 0.267 nan 8.360 nan 0.000 0.454 402 N N 0.377 119.014 118.700 -0.105 0.000 2.043 402 N HA -0.137 4.604 4.740 0.002 0.000 0.193 402 N C -1.052 174.432 175.510 -0.042 0.000 1.037 402 N CA 1.294 54.378 53.050 0.056 0.000 0.851 402 N CB -0.638 37.939 38.487 0.151 0.000 1.027 402 N HN 0.082 nan 8.380 nan 0.000 0.422 403 P HA -0.178 nan 4.420 nan 0.000 0.218 403 P C 1.036 178.278 177.300 -0.097 0.000 1.148 403 P CA 1.143 64.074 63.100 -0.282 0.000 0.822 403 P CB 0.063 31.507 31.700 -0.427 0.000 0.784 404 R N -1.404 119.047 120.500 -0.082 0.000 2.090 404 R HA -0.090 4.251 4.340 0.002 0.000 0.228 404 R C 2.140 178.446 176.300 0.009 0.000 1.110 404 R CA 0.991 57.064 56.100 -0.046 0.000 0.973 404 R CB -0.859 29.395 30.300 -0.078 0.000 0.869 404 R HN 0.086 nan 8.270 nan 0.000 0.440 405 F N 1.301 121.199 119.950 -0.087 0.000 2.102 405 F HA -0.128 4.400 4.527 0.001 0.000 0.298 405 F C 1.707 177.532 175.800 0.042 0.000 1.105 405 F CA 1.433 59.410 58.000 -0.037 0.000 1.239 405 F CB -0.165 38.873 39.000 0.065 0.000 0.991 405 F HN -0.027 nan 8.300 nan 0.000 0.474 406 L N 0.224 121.578 121.223 0.218 0.000 2.083 406 L HA -0.194 4.147 4.340 0.002 0.000 0.209 406 L C 1.729 178.674 176.870 0.125 0.000 1.083 406 L CA 1.133 56.094 54.840 0.202 0.000 0.752 406 L CB -0.837 41.346 42.059 0.207 0.000 0.899 406 L HN 0.065 nan 8.230 nan 0.000 0.433 410 Y N 2.180 122.378 120.300 -0.171 0.000 2.181 410 Y HA -0.066 4.484 4.550 0.001 0.000 0.288 410 Y C 2.077 177.875 175.900 -0.171 0.000 1.146 410 Y CA 2.715 60.686 58.100 -0.215 0.000 1.164 410 Y CB -0.201 38.214 38.460 -0.075 0.000 0.982 410 Y HN 0.277 nan 8.280 nan 0.000 0.515 411 E N 0.056 120.202 120.200 -0.089 0.000 2.150 411 E HA -0.123 4.228 4.350 0.002 0.000 0.193 411 E C 0.410 176.905 176.600 -0.175 0.000 0.985 411 E CA 0.723 57.053 56.400 -0.116 0.000 0.814 411 E CB -0.113 29.594 29.700 0.012 0.000 0.752 411 E HN 0.482 nan 8.360 nan 0.000 0.466 415 A N 0.524 123.285 122.820 -0.099 0.000 1.898 415 A HA -0.111 4.210 4.320 0.002 0.000 0.216 415 A C 1.739 179.336 177.584 0.022 0.000 1.181 415 A CA 1.302 53.327 52.037 -0.021 0.000 0.620 415 A CB -0.911 18.081 19.000 -0.013 0.000 0.819 415 A HN 0.553 nan 8.150 nan 0.000 0.442 416 Y N -1.330 118.903 120.300 -0.111 0.000 2.200 416 Y HA -0.227 4.324 4.550 0.002 0.000 0.290 416 Y C 2.214 178.098 175.900 -0.027 0.000 1.137 416 Y CA 1.832 59.883 58.100 -0.082 0.000 1.163 416 Y CB -0.638 37.746 38.460 -0.126 0.000 0.988 416 Y HN 0.432 nan 8.280 nan 0.000 0.518 417 Y N 1.246 121.435 120.300 -0.184 0.000 2.128 417 Y HA -0.233 4.318 4.550 0.001 0.000 0.284 417 Y C 2.146 178.039 175.900 -0.012 0.000 1.154 417 Y CA 2.249 60.243 58.100 -0.176 0.000 1.149 417 Y CB -0.383 37.919 38.460 -0.263 0.000 0.976 417 Y HN 0.058 nan 8.280 nan 0.000 0.505 418 K N -0.248 120.135 120.400 -0.028 0.000 2.217 418 K HA -0.179 4.142 4.320 0.002 0.000 0.202 418 K C 2.119 178.645 176.600 -0.123 0.000 1.051 418 K CA 1.142 57.383 56.287 -0.077 0.000 0.952 418 K CB -0.149 32.352 32.500 0.002 0.000 0.736 418 K HN 0.454 nan 8.250 nan 0.000 0.453 419 Q N 0.851 120.563 119.800 -0.148 0.000 2.369 419 Q HA -0.087 4.254 4.340 0.002 0.000 0.206 419 Q C 1.311 177.167 176.000 -0.239 0.000 0.963 419 Q CA 0.944 56.646 55.803 -0.169 0.000 0.894 419 Q CB 0.373 29.017 28.738 -0.156 0.000 0.965 419 Q HN -0.017 nan 8.270 nan 0.000 0.475 420 K N -1.036 119.181 120.400 -0.304 0.000 2.418 420 K HA 0.070 4.391 4.320 0.002 0.000 0.195 420 K C 0.967 177.388 176.600 -0.298 0.000 1.035 420 K CA 0.943 57.053 56.287 -0.294 0.000 1.003 420 K CB 0.923 33.267 32.500 -0.260 0.000 0.793 420 K HN 0.379 nan 8.250 nan 0.000 0.494 421 G N 0.934 109.550 108.800 -0.307 0.000 2.198 421 G HA2 -0.157 3.804 3.960 0.002 0.000 0.156 421 G HA3 -0.157 3.804 3.960 0.002 0.000 0.156 421 G C -0.462 174.175 174.900 -0.438 0.000 1.012 421 G CA -0.480 44.414 45.100 -0.344 0.000 0.692 421 G HN 0.389 nan 8.290 nan 0.000 0.492 422 H N 0.185 119.049 119.070 -0.343 0.000 2.482 422 H HA 0.595 5.152 4.556 0.001 0.000 0.344 422 H C 1.556 176.770 175.328 -0.190 0.000 1.151 422 H CA 0.618 56.458 56.048 -0.347 0.000 1.300 422 H CB 1.555 30.847 29.762 -0.783 0.000 1.494 422 H HN 0.180 nan 8.280 nan 0.000 0.542 423 T N -2.616 111.961 114.554 0.040 0.000 3.010 423 T HA 0.110 4.461 4.350 0.002 0.000 0.257 423 T C 0.386 175.156 174.700 0.117 0.000 1.020 423 T CA -0.290 61.842 62.100 0.053 0.000 0.938 423 T CB 0.128 69.014 68.868 0.029 0.000 1.049 423 T HN 0.395 nan 8.240 nan 0.000 0.522 424 D N 1.712 122.223 120.400 0.185 0.000 2.312 424 D HA 0.342 4.983 4.640 0.002 0.000 0.248 424 D C -0.535 175.980 176.300 0.359 0.000 1.086 424 D CA -0.355 53.794 54.000 0.248 0.000 0.948 424 D CB 0.901 41.868 40.800 0.279 0.000 1.162 424 D HN 0.072 nan 8.370 nan 0.000 0.446 425 D N 0.853 121.429 120.400 0.295 0.000 2.255 425 D HA 0.099 4.740 4.640 0.002 0.000 0.249 425 D C -0.101 176.361 176.300 0.269 0.000 1.078 425 D CA -0.267 53.916 54.000 0.304 0.000 0.896 425 D CB 0.606 41.558 40.800 0.254 0.000 1.194 425 D HN 0.205 nan 8.370 nan 0.000 0.429 426 F N 2.474 122.385 119.950 -0.066 0.000 2.553 426 F HA 0.064 4.592 4.527 0.002 0.000 0.356 426 F C 0.047 175.821 175.800 -0.043 0.000 1.142 426 F CA -0.082 57.649 58.000 -0.447 0.000 1.322 426 F CB 0.304 38.918 39.000 -0.643 0.000 1.126 426 F HN 0.281 nan 8.300 nan 0.000 0.599 430 G N 4.686 113.297 108.800 -0.315 0.000 2.417 430 G HA2 0.467 4.428 3.960 0.002 0.000 0.334 430 G HA3 0.467 4.428 3.960 0.002 0.000 0.334 430 G C -1.298 173.580 174.900 -0.036 0.000 1.150 430 G CA -0.427 44.597 45.100 -0.127 0.000 0.923 430 G HN 0.676 nan 8.290 nan 0.000 0.485 431 E N 1.227 121.491 120.200 0.107 0.000 2.035 431 E HA 0.365 4.716 4.350 0.002 0.000 0.271 431 E C -1.072 175.554 176.600 0.043 0.000 0.953 431 E CA -0.423 56.125 56.400 0.248 0.000 0.777 431 E CB 1.234 31.075 29.700 0.235 0.000 1.104 431 E HN 0.092 nan 8.360 nan 0.000 0.408 432 V N 6.798 126.707 119.914 -0.010 0.000 2.257 432 V HA 0.097 4.218 4.120 0.002 0.000 0.269 432 V C 0.015 175.976 176.094 -0.221 0.000 1.040 432 V CA -0.715 61.413 62.300 -0.287 0.000 0.813 432 V CB 0.922 32.401 31.823 -0.573 0.000 1.065 432 V HN 0.651 nan 8.190 nan 0.000 0.457 433 L N 5.824 126.812 121.223 -0.391 0.000 2.400 433 L HA 0.399 4.739 4.340 0.002 0.000 0.262 433 L C 0.294 176.877 176.870 -0.479 0.000 1.309 433 L CA 1.062 55.438 54.840 -0.773 0.000 1.186 433 L CB -1.188 40.494 42.059 -0.628 0.000 1.375 433 L HN 0.693 nan 8.230 nan 0.000 0.433 434 S N 1.158 116.666 115.700 -0.320 0.000 2.688 434 S HA 0.483 4.954 4.470 0.002 0.000 0.275 434 S C -0.845 173.769 174.600 0.022 0.000 1.175 434 S CA -0.981 57.139 58.200 -0.133 0.000 0.818 434 S CB 1.399 64.496 63.200 -0.171 0.000 1.157 434 S HN 0.342 nan 8.310 nan 0.000 0.482 435 E N 0.764 120.983 120.200 0.031 0.000 2.392 435 E HA 0.111 4.462 4.350 0.002 0.000 0.256 435 E C 0.902 177.465 176.600 -0.060 0.000 1.145 435 E CA -0.041 56.397 56.400 0.063 0.000 0.929 435 E CB 0.184 29.885 29.700 0.002 0.000 0.998 435 E HN 0.840 nan 8.360 nan 0.000 0.442 436 Y N 1.337 121.562 120.300 -0.125 0.000 2.132 436 Y HA -0.304 4.247 4.550 0.002 0.000 0.280 436 Y C 1.519 177.434 175.900 0.025 0.000 1.193 436 Y CA 2.041 60.104 58.100 -0.062 0.000 1.157 436 Y CB -0.491 37.724 38.460 -0.407 0.000 0.966 436 Y HN 0.477 nan 8.280 nan 0.000 0.511 437 D N 0.592 120.307 120.400 -1.141 0.000 2.178 437 D HA -0.184 4.457 4.640 0.002 0.000 0.201 437 D C 1.330 177.477 176.300 -0.255 0.000 0.980 437 D CA 1.529 55.126 54.000 -0.672 0.000 0.842 437 D CB -0.452 39.900 40.800 -0.747 0.000 0.948 437 D HN 0.523 nan 8.370 nan 0.000 0.472 438 K N 0.233 120.499 120.400 -0.223 0.000 2.361 438 K HA 0.101 4.422 4.320 0.002 0.000 0.196 438 K C 2.182 178.711 176.600 -0.118 0.000 1.039 438 K CA 0.105 56.314 56.287 -0.131 0.000 1.001 438 K CB 0.728 33.147 32.500 -0.136 0.000 0.795 438 K HN 0.108 nan 8.250 nan 0.000 0.495 439 V N 1.471 121.310 119.914 -0.124 0.000 2.446 439 V HA -0.128 3.993 4.120 0.002 0.000 0.244 439 V C 2.429 178.442 176.094 -0.135 0.000 1.039 439 V CA 1.615 63.812 62.300 -0.171 0.000 1.045 439 V CB -0.563 31.195 31.823 -0.108 0.000 0.681 439 V HN 0.228 nan 8.190 nan 0.000 0.459 440 A N 1.672 124.502 122.820 0.016 0.000 1.909 440 A HA -0.229 4.092 4.320 0.002 0.000 0.221 440 A C 0.708 178.041 177.584 -0.418 0.000 1.223 440 A CA 2.669 54.752 52.037 0.078 0.000 0.658 440 A CB -2.209 16.937 19.000 0.243 0.000 0.831 440 A HN 0.575 nan 8.150 nan 0.000 0.462 441 P HA -0.142 nan 4.420 nan 0.000 0.228 441 P C 0.559 177.627 177.300 -0.387 0.000 1.151 441 P CA 0.981 63.521 63.100 -0.934 0.000 0.770 441 P CB -0.282 31.107 31.700 -0.519 0.000 0.786 442 Y N -1.891 118.182 120.300 -0.378 0.000 2.583 442 Y HA -0.026 4.525 4.550 0.002 0.000 0.293 442 Y C 2.142 177.876 175.900 -0.276 0.000 1.157 442 Y CA 0.487 58.412 58.100 -0.292 0.000 1.315 442 Y CB -1.266 37.005 38.460 -0.315 0.000 1.021 442 Y HN -0.010 nan 8.280 nan 0.000 0.536 443 Y N -0.215 120.035 120.300 -0.083 0.000 2.616 443 Y HA -0.146 4.405 4.550 0.001 0.000 0.296 443 Y C 1.933 177.809 175.900 -0.040 0.000 1.154 443 Y CA 0.617 58.679 58.100 -0.062 0.000 1.325 443 Y CB -0.017 38.438 38.460 -0.009 0.000 1.007 443 Y HN 0.023 nan 8.280 nan 0.000 0.542 444 K N -0.893 119.551 120.400 0.074 0.000 2.296 444 K HA -0.010 4.311 4.320 0.002 0.000 0.200 444 K C 2.010 178.604 176.600 -0.010 0.000 1.048 444 K CA 1.008 57.328 56.287 0.055 0.000 0.966 444 K CB 0.005 32.527 32.500 0.038 0.000 0.754 444 K HN 0.344 nan 8.250 nan 0.000 0.466 445 G N 0.157 108.926 108.800 -0.051 0.000 2.748 445 G HA2 0.198 4.158 3.960 0.002 0.000 0.204 445 G HA3 0.198 4.158 3.960 0.002 0.000 0.204 445 G C 0.347 175.195 174.900 -0.088 0.000 1.095 445 G CA -0.184 44.886 45.100 -0.051 0.000 0.775 445 G HN -0.036 nan 8.290 nan 0.000 0.531 446 L N 0.468 121.621 121.223 -0.117 0.000 2.388 446 L HA 0.391 4.732 4.340 0.002 0.000 0.264 446 L C -1.651 175.094 176.870 -0.209 0.000 0.998 446 L CA -2.096 52.606 54.840 -0.230 0.000 0.817 446 L CB 3.173 45.124 42.059 -0.180 0.000 1.338 446 L HN -0.174 nan 8.230 nan 0.000 0.414 447 P HA 0.007 nan 4.420 nan 0.000 0.227 447 P C -0.013 177.201 177.300 -0.145 0.000 1.161 447 P CA 0.561 63.511 63.100 -0.250 0.000 0.788 447 P CB 0.739 32.197 31.700 -0.403 0.000 0.822 448 A N -0.071 122.578 122.820 -0.285 0.000 2.435 448 A HA 0.760 5.081 4.320 0.002 0.000 0.304 448 A C -1.198 176.147 177.584 -0.399 0.000 1.064 448 A CA -0.627 51.234 52.037 -0.294 0.000 0.727 448 A CB 1.169 19.843 19.000 -0.544 0.000 1.284 448 A HN 0.022 nan 8.150 nan 0.000 0.415 449 L N 1.044 122.021 121.223 -0.410 0.000 2.472 449 L HA 0.485 4.826 4.340 0.002 0.000 0.260 449 L C -1.208 175.378 176.870 -0.474 0.000 0.963 449 L CA -0.501 54.023 54.840 -0.527 0.000 0.829 449 L CB 2.002 43.630 42.059 -0.719 0.000 1.348 449 L HN 0.706 nan 8.230 nan 0.000 0.408 450 F N 0.973 120.733 119.950 -0.318 0.000 2.506 450 F HA 0.112 4.640 4.527 0.001 0.000 0.351 450 F C 0.923 176.525 175.800 -0.330 0.000 1.136 450 F CA 0.054 57.807 58.000 -0.411 0.000 1.298 450 F CB 0.508 39.133 39.000 -0.626 0.000 1.145 450 F HN 0.444 nan 8.300 nan 0.000 0.593 451 E N 3.116 123.256 120.200 -0.100 0.000 2.261 451 E HA 0.193 4.543 4.350 0.002 0.000 0.239 451 E C 0.192 176.780 176.600 -0.019 0.000 0.991 451 E CA -0.214 56.201 56.400 0.025 0.000 0.847 451 E CB -0.094 29.704 29.700 0.162 0.000 1.223 451 E HN 0.566 nan 8.360 nan 0.000 0.446 452 F N 1.099 121.039 119.950 -0.018 0.000 2.269 452 F HA -0.160 4.368 4.527 0.002 0.000 0.301 452 F C 2.287 177.739 175.800 -0.581 0.000 1.082 452 F CA 0.701 58.540 58.000 -0.269 0.000 1.360 452 F CB 0.044 38.851 39.000 -0.323 0.000 1.041 452 F HN 0.373 nan 8.300 nan 0.000 0.512 453 S N -0.240 115.424 115.700 -0.060 0.000 2.447 453 S HA -0.164 4.307 4.470 0.002 0.000 0.233 453 S C 1.810 176.568 174.600 0.263 0.000 1.006 453 S CA 0.612 58.843 58.200 0.050 0.000 0.957 453 S CB -0.606 62.583 63.200 -0.018 0.000 0.773 453 S HN 0.395 nan 8.310 nan 0.000 0.507 454 F N 1.275 121.340 119.950 0.192 0.000 2.075 454 F HA -0.114 4.413 4.527 0.001 0.000 0.297 454 F C 2.084 178.154 175.800 0.449 0.000 1.113 454 F CA 1.576 59.775 58.000 0.332 0.000 1.218 454 F CB -0.346 38.827 39.000 0.288 0.000 0.984 454 F HN 0.366 nan 8.300 nan 0.000 0.472 455 W N -0.082 121.417 121.300 0.331 0.000 2.402 455 W HA -0.262 4.399 4.660 0.002 0.000 0.286 455 W C 1.894 178.600 176.519 0.311 0.000 1.221 455 W CA 1.369 58.874 57.345 0.266 0.000 1.257 455 W CB -0.656 28.928 29.460 0.208 0.000 1.120 455 W HN 0.194 nan 8.180 nan 0.000 0.551 456 Y N 0.511 120.890 120.300 0.133 0.000 2.114 456 Y HA -0.274 4.277 4.550 0.002 0.000 0.284 456 Y C 2.848 178.759 175.900 0.018 0.000 1.143 456 Y CA 0.844 58.920 58.100 -0.040 0.000 1.135 456 Y CB -0.501 38.009 38.460 0.083 0.000 0.980 456 Y HN -0.237 nan 8.280 nan 0.000 0.499 457 R N -0.042 120.657 120.500 0.332 0.000 2.075 457 R HA -0.137 4.204 4.340 0.002 0.000 0.232 457 R C 2.204 178.741 176.300 0.397 0.000 1.126 457 R CA 0.761 57.082 56.100 0.368 0.000 0.963 457 R CB -1.169 29.355 30.300 0.374 0.000 0.858 457 R HN 0.321 nan 8.270 nan 0.000 0.435 458 L N 1.972 123.361 121.223 0.276 0.000 2.046 458 L HA -0.123 4.218 4.340 0.002 0.000 0.208 458 L C 2.343 179.154 176.870 -0.099 0.000 1.077 458 L CA 1.879 56.737 54.840 0.030 0.000 0.747 458 L CB -0.663 41.387 42.059 -0.015 0.000 0.896 458 L HN 0.166 nan 8.230 nan 0.000 0.432 459 E N -1.106 118.910 120.200 -0.305 0.000 2.051 459 E HA -0.311 4.040 4.350 0.002 0.000 0.192 459 E C 2.134 178.631 176.600 -0.172 0.000 0.991 459 E CA 1.830 57.935 56.400 -0.492 0.000 0.799 459 E CB -0.627 28.418 29.700 -1.092 0.000 0.748 459 E HN 0.657 nan 8.360 nan 0.000 0.449 460 W N 1.252 122.455 121.300 -0.161 0.000 2.355 460 W HA -0.076 4.585 4.660 0.002 0.000 0.309 460 W C 2.236 178.779 176.519 0.039 0.000 1.206 460 W CA 2.675 59.992 57.345 -0.046 0.000 1.284 460 W CB -0.783 28.678 29.460 0.002 0.000 1.145 460 W HN 0.144 nan 8.180 nan 0.000 0.502 461 G N 0.731 109.697 108.800 0.277 0.000 2.440 461 G HA2 -0.284 3.677 3.960 0.002 0.000 0.218 461 G HA3 -0.284 3.677 3.960 0.002 0.000 0.218 461 G C 1.510 176.443 174.900 0.055 0.000 1.154 461 G CA 1.446 46.702 45.100 0.261 0.000 0.767 461 G HN 0.358 nan 8.290 nan 0.000 0.552 462 I N 0.831 121.296 120.570 -0.176 0.000 2.252 462 I HA -0.126 4.045 4.170 0.002 0.000 0.245 462 I C 2.137 178.149 176.117 -0.175 0.000 1.102 462 I CA 0.788 61.918 61.300 -0.283 0.000 1.385 462 I CB -0.219 37.531 38.000 -0.415 0.000 1.064 462 I HN 0.079 nan 8.210 nan 0.000 0.414 463 N N 1.165 119.722 118.700 -0.238 0.000 2.512 463 N HA -0.093 4.647 4.740 0.002 0.000 0.183 463 N C 0.588 175.926 175.510 -0.288 0.000 1.073 463 N CA 0.864 53.777 53.050 -0.229 0.000 0.911 463 N CB -0.244 38.110 38.487 -0.221 0.000 0.964 463 N HN 0.388 nan 8.380 nan 0.000 0.447 464 N N -0.641 117.799 118.700 -0.433 0.000 2.235 464 N HA 0.122 4.863 4.740 0.002 0.000 0.231 464 N C -0.520 174.851 175.510 -0.233 0.000 1.177 464 N CA -0.058 52.715 53.050 -0.461 0.000 0.874 464 N CB 0.585 38.460 38.487 -1.019 0.000 1.097 464 N HN -0.228 nan 8.380 nan 0.000 0.518 465 S N -0.074 115.575 115.700 -0.085 0.000 3.486 465 S HA -0.167 4.304 4.470 0.002 0.000 0.371 465 S C -0.294 174.349 174.600 0.071 0.000 1.001 465 S CA 0.954 59.184 58.200 0.050 0.000 1.164 465 S CB -1.632 61.581 63.200 0.021 0.000 0.911 465 S HN 0.361 nan 8.310 nan 0.000 0.472 466 T N 0.478 115.091 114.554 0.098 0.000 2.833 466 T HA 0.562 4.913 4.350 0.002 0.000 0.297 466 T C 0.991 175.822 174.700 0.219 0.000 1.015 466 T CA -0.055 62.138 62.100 0.154 0.000 0.963 466 T CB 1.723 70.738 68.868 0.246 0.000 0.955 466 T HN 0.389 nan 8.240 nan 0.000 0.449 467 G N 0.147 108.900 108.800 -0.078 0.000 3.274 467 G HA2 0.038 3.999 3.960 0.002 0.000 0.250 467 G HA3 0.038 3.999 3.960 0.002 0.000 0.250 467 G C 1.533 176.270 174.900 -0.272 0.000 1.024 467 G CA -0.021 44.735 45.100 -0.573 0.000 0.840 467 G HN 0.879 nan 8.290 nan 0.000 0.522 468 C N -1.418 117.763 119.300 -0.198 0.000 2.491 468 C HA 0.283 4.744 4.460 0.002 0.000 0.277 468 C C 1.625 176.475 174.990 -0.234 0.000 1.455 468 C CA -0.091 58.783 59.018 -0.240 0.000 1.758 468 C CB -1.612 25.914 27.740 -0.356 0.000 1.745 468 C HN 0.329 nan 8.230 nan 0.000 0.558 469 Y N -1.888 118.493 120.300 0.135 0.000 2.445 469 Y HA 0.279 4.830 4.550 0.002 0.000 0.247 469 Y C 1.991 177.952 175.900 0.101 0.000 1.129 469 Y CA -0.808 57.359 58.100 0.112 0.000 1.251 469 Y CB -0.804 37.733 38.460 0.129 0.000 1.176 469 Y HN 0.235 nan 8.280 nan 0.000 0.522 470 F N 1.379 121.405 119.950 0.126 0.000 2.046 470 F HA -0.238 4.289 4.527 0.002 0.000 0.297 470 F C 2.369 178.131 175.800 -0.063 0.000 1.123 470 F CA 1.805 59.838 58.000 0.056 0.000 1.199 470 F CB -0.656 38.395 39.000 0.086 0.000 0.972 470 F HN 0.003 nan 8.300 nan 0.000 0.474 471 A N 0.068 122.874 122.820 -0.023 0.000 1.908 471 A HA -0.288 4.032 4.320 0.002 0.000 0.218 471 A C 2.330 179.773 177.584 -0.234 0.000 1.181 471 A CA 2.095 54.021 52.037 -0.186 0.000 0.627 471 A CB -1.002 18.061 19.000 0.105 0.000 0.818 471 A HN 0.507 nan 8.150 nan 0.000 0.445 472 K N -0.576 119.757 120.400 -0.111 0.000 2.063 472 K HA -0.232 4.089 4.320 0.002 0.000 0.208 472 K C 1.400 177.817 176.600 -0.304 0.000 1.048 472 K CA 1.872 58.085 56.287 -0.125 0.000 0.928 472 K CB -0.274 32.229 32.500 0.005 0.000 0.713 472 K HN 0.439 nan 8.250 nan 0.000 0.442 473 D N 0.882 121.043 120.400 -0.399 0.000 2.084 473 D HA -0.150 4.491 4.640 0.002 0.000 0.194 473 D C 2.033 177.545 176.300 -1.314 0.000 0.990 473 D CA 1.039 54.588 54.000 -0.752 0.000 0.826 473 D CB -0.116 40.360 40.800 -0.540 0.000 0.971 473 D HN 0.206 nan 8.370 nan 0.000 0.453 474 I N 1.133 121.103 120.570 -1.000 0.000 2.226 474 I HA -0.202 3.969 4.170 0.002 0.000 0.245 474 I C 2.642 178.437 176.117 -0.537 0.000 1.100 474 I CA 0.729 61.566 61.300 -0.772 0.000 1.374 474 I CB -1.164 36.468 38.000 -0.612 0.000 1.057 474 I HN 0.053 nan 8.210 nan 0.000 0.413 475 L N 0.809 121.771 121.223 -0.436 0.000 2.042 475 L HA -0.240 4.100 4.340 0.002 0.000 0.210 475 L C 2.802 179.503 176.870 -0.283 0.000 1.076 475 L CA 1.866 56.549 54.840 -0.262 0.000 0.749 475 L CB -0.671 41.283 42.059 -0.175 0.000 0.893 475 L HN 0.359 nan 8.230 nan 0.000 0.432 476 S N -0.919 114.540 115.700 -0.402 0.000 2.399 476 S HA -0.199 4.271 4.470 0.002 0.000 0.231 476 S C 1.939 176.349 174.600 -0.318 0.000 1.022 476 S CA 0.904 58.907 58.200 -0.329 0.000 0.983 476 S CB -0.579 62.416 63.200 -0.341 0.000 0.803 476 S HN 0.364 nan 8.310 nan 0.000 0.480 477 Y N 1.992 121.974 120.300 -0.530 0.000 2.314 477 Y HA 0.179 4.729 4.550 0.001 0.000 0.293 477 Y C 2.736 178.059 175.900 -0.960 0.000 1.129 477 Y CA 0.215 57.867 58.100 -0.747 0.000 1.201 477 Y CB -1.188 36.898 38.460 -0.622 0.000 0.999 477 Y HN 0.400 nan 8.280 nan 0.000 0.541 478 Q N -0.066 119.488 119.800 -0.411 0.000 2.167 478 Q HA -0.203 4.138 4.340 0.002 0.000 0.202 478 Q C 2.109 177.948 176.000 -0.268 0.000 0.970 478 Q CA 1.314 56.931 55.803 -0.310 0.000 0.855 478 Q CB -0.204 28.554 28.738 0.033 0.000 0.911 478 Q HN 0.567 nan 8.270 nan 0.000 0.438 479 Q N 0.317 120.009 119.800 -0.179 0.000 2.084 479 Q HA -0.149 4.192 4.340 0.002 0.000 0.202 479 Q C 2.051 178.005 176.000 -0.075 0.000 0.978 479 Q CA 0.895 56.650 55.803 -0.081 0.000 0.844 479 Q CB 0.090 28.794 28.738 -0.057 0.000 0.898 479 Q HN 0.048 nan 8.270 nan 0.000 0.426 480 K N -0.017 120.307 120.400 -0.127 0.000 2.057 480 K HA -0.146 4.175 4.320 0.002 0.000 0.207 480 K C 1.934 178.617 176.600 0.138 0.000 1.049 480 K CA 1.393 57.694 56.287 0.022 0.000 0.931 480 K CB -0.107 32.460 32.500 0.111 0.000 0.714 480 K HN 0.273 nan 8.250 nan 0.000 0.440 481 Y N 0.433 120.726 120.300 -0.012 0.000 2.200 481 Y HA -0.049 4.502 4.550 0.001 0.000 0.290 481 Y C 2.381 178.194 175.900 -0.145 0.000 1.137 481 Y CA 0.594 58.582 58.100 -0.187 0.000 1.163 481 Y CB -1.301 36.608 38.460 -0.918 0.000 0.988 481 Y HN 0.049 nan 8.280 nan 0.000 0.518 482 A N 0.739 123.556 122.820 -0.004 0.000 1.978 482 A HA -0.225 4.096 4.320 0.002 0.000 0.220 482 A C 1.994 179.646 177.584 0.113 0.000 1.170 482 A CA 1.858 54.000 52.037 0.174 0.000 0.636 482 A CB -0.737 18.371 19.000 0.180 0.000 0.810 482 A HN 0.460 nan 8.150 nan 0.000 0.448 483 N N -1.529 117.210 118.700 0.065 0.000 2.364 483 N HA -0.118 4.623 4.740 0.002 0.000 0.183 483 N C 1.044 176.440 175.510 -0.190 0.000 1.022 483 N CA 1.392 54.397 53.050 -0.076 0.000 0.883 483 N CB -0.391 38.000 38.487 -0.160 0.000 0.965 483 N HN 0.739 nan 8.380 nan 0.000 0.438 484 Y N -0.560 119.794 120.300 0.090 0.000 2.500 484 Y HA 0.295 4.846 4.550 0.001 0.000 0.284 484 Y C 0.981 176.931 175.900 0.084 0.000 1.118 484 Y CA -0.008 58.152 58.100 0.100 0.000 1.241 484 Y CB 0.773 39.332 38.460 0.166 0.000 1.171 484 Y HN -0.192 nan 8.280 nan 0.000 0.540 485 R N -0.036 120.597 120.500 0.221 0.000 2.522 485 R HA 0.192 4.533 4.340 0.002 0.000 0.273 485 R C 0.299 176.690 176.300 0.153 0.000 1.133 485 R CA 0.436 56.616 56.100 0.133 0.000 0.969 485 R CB 1.416 31.773 30.300 0.094 0.000 1.235 485 R HN 0.147 nan 8.270 nan 0.000 0.433 486 S N 1.396 117.152 115.700 0.093 0.000 2.436 486 S HA -0.110 4.361 4.470 0.002 0.000 0.228 486 S C 0.752 175.320 174.600 -0.053 0.000 1.014 486 S CA 1.098 59.347 58.200 0.082 0.000 0.950 486 S CB 0.031 63.255 63.200 0.040 0.000 0.784 486 S HN 0.755 nan 8.310 nan 0.000 0.504 487 D N 0.997 121.342 120.400 -0.092 0.000 2.587 487 D HA 0.060 4.701 4.640 0.002 0.000 0.233 487 D C 0.259 176.388 176.300 -0.285 0.000 1.213 487 D CA -0.859 53.022 54.000 -0.198 0.000 0.827 487 D CB -1.195 39.544 40.800 -0.102 0.000 1.006 487 D HN 0.639 nan 8.370 nan 0.000 0.490 488 Y N -0.136 120.013 120.300 -0.252 0.000 2.683 488 Y HA 0.266 4.817 4.550 0.002 0.000 0.340 488 Y C 0.090 175.779 175.900 -0.351 0.000 1.245 488 Y CA -1.017 56.773 58.100 -0.517 0.000 1.485 488 Y CB 0.350 38.229 38.460 -0.969 0.000 1.328 488 Y HN -0.129 nan 8.280 nan 0.000 0.603 489 I N 3.711 124.188 120.570 -0.156 0.000 2.328 489 I HA 0.142 4.313 4.170 0.002 0.000 0.287 489 I C -0.263 175.846 176.117 -0.015 0.000 1.012 489 I CA -0.564 60.597 61.300 -0.232 0.000 1.195 489 I CB 1.111 38.851 38.000 -0.432 0.000 1.350 489 I HN 0.761 nan 8.210 nan 0.000 0.464 490 E N 6.981 127.246 120.200 0.109 0.000 2.044 490 E HA 0.437 4.788 4.350 0.002 0.000 0.282 490 E C -0.598 176.048 176.600 0.075 0.000 1.031 490 E CA -0.628 55.853 56.400 0.135 0.000 0.824 490 E CB 1.103 30.996 29.700 0.322 0.000 1.076 490 E HN 0.695 nan 8.360 nan 0.000 0.395 491 A N 4.777 127.582 122.820 -0.024 0.000 2.506 491 A HA 0.241 4.562 4.320 0.002 0.000 0.320 491 A C 0.466 178.068 177.584 0.029 0.000 1.424 491 A CA -0.537 51.518 52.037 0.031 0.000 1.044 491 A CB -0.118 18.754 19.000 -0.214 0.000 1.140 491 A HN 0.733 nan 8.150 nan 0.000 0.538 492 T N 0.520 115.066 114.554 -0.013 0.000 2.802 492 T HA 0.544 4.895 4.350 0.002 0.000 0.305 492 T C -0.126 174.516 174.700 -0.098 0.000 1.053 492 T CA -0.154 61.786 62.100 -0.267 0.000 1.058 492 T CB 0.571 68.997 68.868 -0.738 0.000 0.988 492 T HN 0.898 nan 8.240 nan 0.000 0.539 493 K N 0.056 120.393 120.400 -0.107 0.000 2.711 493 K HA 0.548 4.869 4.320 0.002 0.000 0.294 493 K C -1.311 175.365 176.600 0.127 0.000 1.037 493 K CA -1.116 55.195 56.287 0.040 0.000 0.858 493 K CB 0.813 33.300 32.500 -0.022 0.000 1.521 493 K HN 0.460 nan 8.250 nan 0.000 0.386 494 L N 0.334 121.496 121.223 -0.102 0.000 2.783 494 L HA 0.434 4.775 4.340 0.002 0.000 0.205 494 L C 0.560 176.904 176.870 -0.876 0.000 1.985 494 L CA -0.966 53.520 54.840 -0.591 0.000 2.546 494 L CB 0.911 42.625 42.059 -0.574 0.000 2.829 494 L HN 0.933 nan 8.230 nan 0.000 0.614 495 S N 0.512 115.536 115.700 -1.127 0.000 2.585 495 S HA 0.237 4.708 4.470 0.002 0.000 0.273 495 S C -0.475 173.939 174.600 -0.310 0.000 1.339 495 S CA -0.671 57.222 58.200 -0.513 0.000 1.028 495 S CB 0.818 63.897 63.200 -0.201 0.000 0.906 495 S HN 0.651 nan 8.310 nan 0.000 0.528 496 N N -0.498 118.003 118.700 -0.332 0.000 3.184 496 N HA 0.224 4.965 4.740 0.002 0.000 0.353 496 N C 0.737 175.706 175.510 -0.902 0.000 1.441 496 N CA -0.490 52.099 53.050 -0.767 0.000 0.723 496 N CB -0.493 37.790 38.487 -0.339 0.000 1.547 496 N HN 0.832 nan 8.380 nan 0.000 0.624 497 H N -1.776 116.674 119.070 -1.034 0.000 2.561 497 H HA 0.124 4.681 4.556 0.002 0.000 0.278 497 H C -0.763 174.504 175.328 -0.103 0.000 1.014 497 H CA 0.754 56.559 56.048 -0.406 0.000 1.211 497 H CB -0.436 29.256 29.762 -0.117 0.000 1.365 497 H HN 0.493 nan 8.280 nan 0.000 0.594 498 D N 0.688 120.861 120.400 -0.378 0.000 2.501 498 D HA 0.210 4.851 4.640 0.002 0.000 0.226 498 D C -0.280 175.982 176.300 -0.062 0.000 1.198 498 D CA -0.036 53.797 54.000 -0.279 0.000 0.830 498 D CB 0.898 41.487 40.800 -0.350 0.000 1.014 498 D HN 0.559 nan 8.370 nan 0.000 0.496 499 E N 0.227 120.427 120.200 0.000 0.000 2.413 499 E HA 0.191 4.542 4.350 0.002 0.000 0.277 499 E C -1.128 175.559 176.600 0.146 0.000 0.958 499 E CA -0.861 55.608 56.400 0.116 0.000 0.779 499 E CB 1.810 31.644 29.700 0.224 0.000 1.278 499 E HN -0.178 nan 8.360 nan 0.000 0.456 500 D N 1.803 122.317 120.400 0.190 0.000 2.488 500 D HA -0.004 4.637 4.640 0.002 0.000 0.238 500 D C 0.001 176.432 176.300 0.219 0.000 1.138 500 D CA 0.341 54.456 54.000 0.192 0.000 0.873 500 D CB 0.562 41.474 40.800 0.186 0.000 1.183 500 D HN 0.079 nan 8.370 nan 0.000 0.458 501 R N 1.607 122.220 120.500 0.187 0.000 2.583 501 R HA -0.023 4.318 4.340 0.002 0.000 0.274 501 R C 1.379 177.784 176.300 0.174 0.000 0.998 501 R CA 0.200 56.396 56.100 0.159 0.000 1.081 501 R CB 0.045 30.432 30.300 0.144 0.000 0.940 501 R HN 0.472 nan 8.270 nan 0.000 0.413 502 T N 1.466 116.067 114.554 0.077 0.000 2.624 502 T HA -0.245 4.106 4.350 0.002 0.000 0.268 502 T C 1.869 176.667 174.700 0.163 0.000 1.041 502 T CA 2.290 64.429 62.100 0.065 0.000 1.159 502 T CB -0.110 68.645 68.868 -0.189 0.000 0.863 502 T HN 0.648 nan 8.240 nan 0.000 0.434 503 S N 0.370 116.131 115.700 0.102 0.000 2.359 503 S HA -0.161 4.310 4.470 0.002 0.000 0.224 503 S C 2.391 177.032 174.600 0.069 0.000 1.035 503 S CA 1.889 60.141 58.200 0.087 0.000 1.018 503 S CB -0.593 62.676 63.200 0.114 0.000 0.876 503 S HN 0.476 nan 8.310 nan 0.000 0.448 504 S N 1.110 116.875 115.700 0.109 0.000 2.370 504 S HA -0.053 4.417 4.470 0.002 0.000 0.226 504 S C 1.941 176.578 174.600 0.061 0.000 1.033 504 S CA 1.046 59.281 58.200 0.058 0.000 1.011 504 S CB -0.299 62.973 63.200 0.119 0.000 0.852 504 S HN 0.399 nan 8.310 nan 0.000 0.457 505 K N 1.026 121.511 120.400 0.142 0.000 2.209 505 K HA 0.077 4.398 4.320 0.002 0.000 0.204 505 K C 1.090 177.732 176.600 0.071 0.000 1.048 505 K CA 0.735 57.107 56.287 0.142 0.000 0.940 505 K CB -0.336 32.345 32.500 0.301 0.000 0.729 505 K HN 0.400 nan 8.250 nan 0.000 0.451 506 L N 0.267 121.528 121.223 0.064 0.000 2.912 506 L HA 0.210 4.551 4.340 0.002 0.000 0.240 506 L C 0.689 177.517 176.870 -0.070 0.000 1.262 506 L CA -0.134 54.696 54.840 -0.017 0.000 1.058 506 L CB -0.117 41.935 42.059 -0.012 0.000 1.383 506 L HN 0.191 nan 8.230 nan 0.000 0.512 507 G N 0.935 109.697 108.800 -0.063 0.000 2.258 507 G HA2 -0.360 3.601 3.960 0.002 0.000 0.274 507 G HA3 -0.360 3.601 3.960 0.002 0.000 0.274 507 G C 0.718 175.543 174.900 -0.124 0.000 1.021 507 G CA 0.645 45.690 45.100 -0.093 0.000 0.798 507 G HN 0.572 nan 8.290 nan 0.000 0.507 508 K N -1.823 118.500 120.400 -0.128 0.000 3.088 508 K HA -0.228 4.093 4.320 0.002 0.000 0.273 508 K C 0.711 177.245 176.600 -0.110 0.000 1.111 508 K CA 0.954 57.148 56.287 -0.154 0.000 0.803 508 K CB -1.616 30.698 32.500 -0.310 0.000 1.226 508 K HN 1.112 nan 8.250 nan 0.000 0.485 509 S N -0.329 115.308 115.700 -0.106 0.000 2.465 509 S HA 0.506 4.977 4.470 0.002 0.000 0.279 509 S C 1.426 175.970 174.600 -0.093 0.000 1.201 509 S CA 0.068 58.201 58.200 -0.112 0.000 1.053 509 S CB 1.479 64.573 63.200 -0.178 0.000 0.953 509 S HN 0.334 nan 8.310 nan 0.000 0.488 510 A N 4.675 127.463 122.820 -0.054 0.000 1.933 510 A HA -0.062 4.259 4.320 0.002 0.000 0.218 510 A C 1.836 179.398 177.584 -0.037 0.000 1.175 510 A CA 1.652 53.676 52.037 -0.022 0.000 0.628 510 A CB -0.630 18.373 19.000 0.004 0.000 0.814 510 A HN 0.865 nan 8.150 nan 0.000 0.444 511 D N -0.045 120.318 120.400 -0.063 0.000 2.104 511 D HA -0.135 4.505 4.640 0.002 0.000 0.194 511 D C 1.887 178.085 176.300 -0.170 0.000 0.994 511 D CA 1.417 55.380 54.000 -0.062 0.000 0.830 511 D CB -0.251 40.548 40.800 -0.000 0.000 0.959 511 D HN 0.491 nan 8.370 nan 0.000 0.452 512 K N 0.036 120.237 120.400 -0.332 0.000 2.148 512 K HA -0.051 4.270 4.320 0.002 0.000 0.204 512 K C 2.343 178.840 176.600 -0.171 0.000 1.050 512 K CA 0.574 56.634 56.287 -0.379 0.000 0.942 512 K CB -0.073 32.171 32.500 -0.426 0.000 0.724 512 K HN 0.150 nan 8.250 nan 0.000 0.446 513 C N 1.230 120.476 119.300 -0.090 0.000 2.440 513 C HA -0.050 4.411 4.460 0.002 0.000 0.278 513 C C 2.360 177.352 174.990 0.004 0.000 1.295 513 C CA 0.686 59.697 59.018 -0.011 0.000 1.738 513 C CB -0.449 27.307 27.740 0.026 0.000 1.987 513 C HN 0.439 nan 8.230 nan 0.000 0.492 514 K N 0.445 120.844 120.400 -0.002 0.000 2.057 514 K HA -0.134 4.187 4.320 0.002 0.000 0.206 514 K C 1.883 178.476 176.600 -0.011 0.000 1.050 514 K CA 1.000 57.292 56.287 0.008 0.000 0.935 514 K CB -0.388 32.138 32.500 0.045 0.000 0.715 514 K HN 0.329 nan 8.250 nan 0.000 0.439 515 L N 1.273 122.481 121.223 -0.026 0.000 2.017 515 L HA -0.135 4.206 4.340 0.002 0.000 0.208 515 L C 2.208 179.001 176.870 -0.128 0.000 1.073 515 L CA 1.908 56.719 54.840 -0.048 0.000 0.745 515 L CB -0.736 41.273 42.059 -0.084 0.000 0.894 515 L HN 0.118 nan 8.230 nan 0.000 0.432 516 A N -0.450 122.301 122.820 -0.116 0.000 1.933 516 A HA -0.088 4.233 4.320 0.002 0.000 0.218 516 A C 2.455 180.026 177.584 -0.023 0.000 1.175 516 A CA 1.840 53.841 52.037 -0.060 0.000 0.628 516 A CB -1.184 17.841 19.000 0.042 0.000 0.814 516 A HN 0.614 nan 8.150 nan 0.000 0.444 517 A N -0.108 122.660 122.820 -0.087 0.000 1.902 517 A HA 0.160 4.481 4.320 0.002 0.000 0.217 517 A C 2.510 179.977 177.584 -0.195 0.000 1.181 517 A CA 2.076 53.959 52.037 -0.256 0.000 0.623 517 A CB -1.022 17.563 19.000 -0.692 0.000 0.818 517 A HN 1.061 nan 8.150 nan 0.000 0.443 518 A N -0.585 122.165 122.820 -0.117 0.000 1.902 518 A HA -0.006 4.314 4.320 0.002 0.000 0.217 518 A C 2.232 179.846 177.584 0.050 0.000 1.181 518 A CA 1.829 53.844 52.037 -0.036 0.000 0.623 518 A CB -0.904 18.179 19.000 0.138 0.000 0.818 518 A HN 0.390 nan 8.150 nan 0.000 0.443 519 V N -0.289 119.610 119.914 -0.026 0.000 2.358 519 V HA -0.225 3.896 4.120 0.002 0.000 0.246 519 V C 2.494 178.843 176.094 0.424 0.000 1.047 519 V CA 1.900 64.288 62.300 0.147 0.000 1.035 519 V CB -0.812 30.986 31.823 -0.041 0.000 0.658 519 V HN 0.614 nan 8.190 nan 0.000 0.452 520 L N -0.140 121.287 121.223 0.341 0.000 2.012 520 L HA -0.142 4.199 4.340 0.002 0.000 0.210 520 L C 1.999 178.979 176.870 0.182 0.000 1.073 520 L CA 2.054 57.095 54.840 0.334 0.000 0.748 520 L CB -0.379 41.805 42.059 0.209 0.000 0.891 520 L HN 0.239 nan 8.230 nan 0.000 0.431 521 L N -0.933 120.347 121.223 0.096 0.000 2.591 521 L HA 0.062 4.403 4.340 0.002 0.000 0.228 521 L C 1.293 178.204 176.870 0.070 0.000 1.133 521 L CA 0.812 55.672 54.840 0.034 0.000 0.880 521 L CB -0.698 41.312 42.059 -0.081 0.000 1.033 521 L HN 0.487 nan 8.230 nan 0.000 0.450 522 T N -5.919 108.763 114.554 0.213 0.000 3.132 522 T HA 0.244 4.595 4.350 0.002 0.000 0.274 522 T C 0.624 175.661 174.700 0.561 0.000 1.011 522 T CA -0.304 61.976 62.100 0.299 0.000 0.899 522 T CB 0.418 69.453 68.868 0.278 0.000 1.089 522 T HN -0.032 nan 8.240 nan 0.000 0.543 523 S N 1.238 117.217 115.700 0.465 0.000 2.722 523 S HA 0.832 5.303 4.470 0.002 0.000 0.292 523 S C 0.440 175.172 174.600 0.219 0.000 1.135 523 S CA -0.677 57.746 58.200 0.372 0.000 1.003 523 S CB 1.289 64.739 63.200 0.416 0.000 1.067 523 S HN 0.718 nan 8.310 nan 0.000 0.546 524 A N 0.295 123.207 122.820 0.153 0.000 2.287 524 A HA 0.824 5.145 4.320 0.002 0.000 0.273 524 A C 0.800 178.462 177.584 0.130 0.000 1.091 524 A CA 0.338 52.457 52.037 0.136 0.000 0.817 524 A CB -0.517 18.561 19.000 0.130 0.000 1.069 524 A HN 1.657 nan 8.150 nan 0.000 0.492 525 G N -0.624 108.266 108.800 0.150 0.000 2.409 525 G HA2 0.178 4.139 3.960 0.002 0.000 0.421 525 G HA3 0.178 4.139 3.960 0.002 0.000 0.421 525 G C -1.033 174.013 174.900 0.243 0.000 1.259 525 G CA -0.397 44.846 45.100 0.238 0.000 1.011 525 G HN 1.292 nan 8.290 nan 0.000 0.497 526 H N 1.758 120.872 119.070 0.073 0.000 2.683 526 H HA 0.523 5.080 4.556 0.002 0.000 0.270 526 H C -2.018 173.391 175.328 0.135 0.000 1.201 526 H CA -1.151 54.955 56.048 0.096 0.000 1.277 526 H CB 1.173 31.019 29.762 0.141 0.000 1.400 526 H HN 0.472 nan 8.280 nan 0.000 0.504 527 P HA 0.027 nan 4.420 nan 0.000 0.271 527 P C -0.824 176.605 177.300 0.215 0.000 1.218 527 P CA -0.106 63.089 63.100 0.158 0.000 0.780 527 P CB 1.203 32.943 31.700 0.067 0.000 0.901 528 Y N 1.385 121.768 120.300 0.138 0.000 2.377 528 Y HA 0.472 5.023 4.550 0.002 0.000 0.339 528 Y C 0.641 176.624 175.900 0.137 0.000 1.011 528 Y CA -0.573 57.649 58.100 0.204 0.000 1.093 528 Y CB 1.610 40.274 38.460 0.339 0.000 1.201 528 Y HN 0.178 nan 8.280 nan 0.000 0.455 529 I N 4.000 124.694 120.570 0.207 0.000 2.378 529 I HA 0.153 4.323 4.170 0.002 0.000 0.291 529 I C -1.197 174.870 176.117 -0.083 0.000 0.992 529 I CA -1.091 60.261 61.300 0.087 0.000 1.154 529 I CB 1.210 39.279 38.000 0.114 0.000 1.315 529 I HN 0.474 nan 8.210 nan 0.000 0.448 530 Y N 8.559 128.716 120.300 -0.238 0.000 2.365 530 Y HA 0.215 4.766 4.550 0.002 0.000 0.340 530 Y C -0.062 175.539 175.900 -0.499 0.000 1.016 530 Y CA -1.430 56.466 58.100 -0.340 0.000 1.196 530 Y CB 0.273 38.581 38.460 -0.253 0.000 1.167 530 Y HN 0.474 nan 8.280 nan 0.000 0.509 531 Y N 4.837 124.537 120.300 -1.000 0.000 2.987 531 Y HA 0.276 4.827 4.550 0.001 0.000 0.339 531 Y C 1.085 176.587 175.900 -0.663 0.000 1.272 531 Y CA 0.383 58.008 58.100 -0.792 0.000 1.562 531 Y CB 0.068 38.247 38.460 -0.468 0.000 1.253 531 Y HN 0.980 nan 8.280 nan 0.000 0.604 532 G N 2.590 111.056 108.800 -0.558 0.000 2.241 532 G HA2 -0.380 3.581 3.960 0.002 0.000 0.244 532 G HA3 -0.380 3.581 3.960 0.002 0.000 0.244 532 G C 0.918 175.530 174.900 -0.481 0.000 0.998 532 G CA 0.476 45.219 45.100 -0.595 0.000 0.621 532 G HN 0.954 nan 8.290 nan 0.000 0.519 533 E N 0.876 120.783 120.200 -0.489 0.000 2.274 533 E HA 0.038 4.389 4.350 0.002 0.000 0.194 533 E C 1.742 178.053 176.600 -0.481 0.000 0.996 533 E CA 1.368 57.552 56.400 -0.360 0.000 0.840 533 E CB -0.265 29.285 29.700 -0.251 0.000 0.772 533 E HN 0.516 nan 8.360 nan 0.000 0.491 534 E N 1.200 120.985 120.200 -0.693 0.000 2.150 534 E HA -0.091 4.260 4.350 0.002 0.000 0.193 534 E C 1.954 178.338 176.600 -0.360 0.000 0.985 534 E CA 1.043 56.914 56.400 -0.881 0.000 0.814 534 E CB -0.118 29.217 29.700 -0.609 0.000 0.752 534 E HN 0.352 nan 8.360 nan 0.000 0.466 535 L N -1.323 119.740 121.223 -0.268 0.000 2.298 535 L HA 0.249 4.590 4.340 0.002 0.000 0.209 535 L C 1.242 178.053 176.870 -0.098 0.000 1.084 535 L CA 0.494 55.237 54.840 -0.162 0.000 0.816 535 L CB 0.009 41.955 42.059 -0.188 0.000 0.967 535 L HN 0.384 nan 8.230 nan 0.000 0.460 536 G N 0.654 109.387 108.800 -0.111 0.000 2.145 536 G HA2 -0.188 3.773 3.960 0.002 0.000 0.176 536 G HA3 -0.188 3.773 3.960 0.002 0.000 0.176 536 G C 0.087 174.984 174.900 -0.005 0.000 1.013 536 G CA -0.571 44.512 45.100 -0.028 0.000 0.689 536 G HN 0.098 nan 8.290 nan 0.000 0.506 537 L N 0.154 121.310 121.223 -0.112 0.000 2.506 537 L HA 0.434 4.775 4.340 0.002 0.000 0.281 537 L C 1.039 177.897 176.870 -0.019 0.000 1.228 537 L CA -0.102 54.648 54.840 -0.151 0.000 0.850 537 L CB 0.134 42.036 42.059 -0.262 0.000 1.110 537 L HN 0.473 nan 8.230 nan 0.000 0.496 538 Y N 0.067 120.342 120.300 -0.041 0.000 2.634 538 Y HA 0.941 5.492 4.550 0.001 0.000 0.340 538 Y C -0.061 175.855 175.900 0.026 0.000 1.058 538 Y CA -1.044 57.053 58.100 -0.005 0.000 1.081 538 Y CB 1.866 40.323 38.460 -0.004 0.000 1.295 538 Y HN 0.692 nan 8.280 nan 0.000 0.487 539 G N 0.037 109.027 108.800 0.316 0.000 2.345 539 G HA2 0.475 4.436 3.960 0.002 0.000 0.310 539 G HA3 0.475 4.436 3.960 0.002 0.000 0.310 539 G C -1.317 173.689 174.900 0.177 0.000 1.476 539 G CA -0.463 44.770 45.100 0.222 0.000 0.978 539 G HN 1.327 nan 8.290 nan 0.000 0.656 540 T N -1.972 112.658 114.554 0.126 0.000 2.930 540 T HA 0.662 5.012 4.350 0.002 0.000 0.290 540 T C 0.762 175.539 174.700 0.128 0.000 1.052 540 T CA -0.705 61.460 62.100 0.109 0.000 1.017 540 T CB 2.304 71.206 68.868 0.057 0.000 1.137 540 T HN 0.535 nan 8.240 nan 0.000 0.511 541 K N 0.307 120.781 120.400 0.123 0.000 2.487 541 K HA 0.039 4.360 4.320 0.002 0.000 0.192 541 K C 1.260 177.929 176.600 0.115 0.000 1.027 541 K CA 0.083 56.454 56.287 0.141 0.000 1.054 541 K CB -0.054 32.507 32.500 0.102 0.000 0.824 541 K HN 0.555 nan 8.250 nan 0.000 0.510 542 D N 1.983 122.419 120.400 0.060 0.000 2.230 542 D HA -0.245 4.396 4.640 0.002 0.000 0.189 542 D C 0.830 177.163 176.300 0.054 0.000 1.006 542 D CA 1.561 55.578 54.000 0.028 0.000 0.853 542 D CB -0.168 40.618 40.800 -0.024 0.000 0.959 542 D HN 0.411 nan 8.370 nan 0.000 0.449 543 N N -0.264 118.484 118.700 0.080 0.000 2.235 543 N HA 0.305 5.046 4.740 0.002 0.000 0.209 543 N C 0.268 175.949 175.510 0.284 0.000 1.122 543 N CA -0.209 52.936 53.050 0.158 0.000 0.845 543 N CB 1.376 39.941 38.487 0.130 0.000 1.004 543 N HN 0.108 nan 8.380 nan 0.000 0.499 544 G N 0.199 109.175 108.800 0.293 0.000 2.351 544 G HA2 -0.079 3.881 3.960 0.002 0.000 0.296 544 G HA3 -0.079 3.881 3.960 0.002 0.000 0.296 544 G C -0.819 174.204 174.900 0.205 0.000 1.685 544 G CA -0.681 44.539 45.100 0.199 0.000 0.936 544 G HN -0.124 nan 8.290 nan 0.000 0.714 545 D N 0.398 120.888 120.400 0.149 0.000 2.264 545 D HA -0.021 4.620 4.640 0.002 0.000 0.208 545 D C 2.127 178.553 176.300 0.211 0.000 0.966 545 D CA 1.136 55.241 54.000 0.176 0.000 0.864 545 D CB 0.264 41.160 40.800 0.159 0.000 0.933 545 D HN 0.613 nan 8.370 nan 0.000 0.499 546 E N -0.393 119.873 120.200 0.110 0.000 2.209 546 E HA -0.181 4.170 4.350 0.002 0.000 0.196 546 E C 1.454 178.031 176.600 -0.038 0.000 0.993 546 E CA 0.689 57.090 56.400 0.002 0.000 0.819 546 E CB -0.319 29.186 29.700 -0.326 0.000 0.745 546 E HN 0.460 nan 8.360 nan 0.000 0.477 547 Y N -0.554 119.798 120.300 0.086 0.000 2.497 547 Y HA -0.086 4.465 4.550 0.001 0.000 0.292 547 Y C 1.905 177.859 175.900 0.090 0.000 1.137 547 Y CA 0.857 58.993 58.100 0.060 0.000 1.285 547 Y CB -0.024 38.462 38.460 0.044 0.000 0.991 547 Y HN 0.053 nan 8.280 nan 0.000 0.556 548 V N -2.904 117.170 119.914 0.267 0.000 3.483 548 V HA 0.287 4.408 4.120 0.002 0.000 0.301 548 V C 0.689 176.970 176.094 0.310 0.000 1.389 548 V CA 0.027 62.475 62.300 0.247 0.000 1.101 548 V CB -0.025 31.934 31.823 0.227 0.000 0.971 548 V HN 0.164 nan 8.190 nan 0.000 0.434 549 R N 1.535 122.236 120.500 0.335 0.000 2.727 549 R HA 0.363 4.704 4.340 0.002 0.000 0.410 549 R C 0.565 177.135 176.300 0.451 0.000 1.101 549 R CA 0.340 56.731 56.100 0.485 0.000 1.045 549 R CB 0.868 31.534 30.300 0.611 0.000 1.380 549 R HN 0.626 nan 8.270 nan 0.000 0.587 550 S N 0.210 116.062 115.700 0.255 0.000 2.589 550 S HA 0.310 4.781 4.470 0.002 0.000 0.265 550 S C -1.995 172.747 174.600 0.236 0.000 1.342 550 S CA -1.066 57.235 58.200 0.170 0.000 1.005 550 S CB 0.781 63.995 63.200 0.022 0.000 0.909 550 S HN -0.091 nan 8.310 nan 0.000 0.555 554 W N 1.349 122.564 121.300 -0.141 0.000 2.409 554 W HA 0.170 4.830 4.660 0.001 0.000 0.299 554 W C 1.836 178.303 176.519 -0.087 0.000 1.203 554 W CA 1.377 58.623 57.345 -0.165 0.000 1.298 554 W CB 0.216 29.572 29.460 -0.173 0.000 1.127 554 W HN 0.768 nan 8.180 nan 0.000 0.528 555 G N 0.298 109.202 108.800 0.173 0.000 2.176 555 G HA2 -0.266 3.695 3.960 0.002 0.000 0.232 555 G HA3 -0.266 3.695 3.960 0.002 0.000 0.232 555 G C -0.359 174.608 174.900 0.112 0.000 0.986 555 G CA 0.257 45.421 45.100 0.107 0.000 0.643 555 G HN 0.384 nan 8.290 nan 0.000 0.522 556 D N -1.359 119.134 120.400 0.155 0.000 2.846 556 D HA 0.605 5.246 4.640 0.002 0.000 0.273 556 D C 1.487 177.836 176.300 0.081 0.000 1.145 556 D CA 0.501 54.564 54.000 0.105 0.000 1.091 556 D CB -0.080 40.789 40.800 0.114 0.000 1.364 556 D HN 0.432 nan 8.370 nan 0.000 0.613 557 S N -1.853 113.846 115.700 -0.002 0.000 2.603 557 S HA -0.064 4.407 4.470 0.002 0.000 0.229 557 S C 0.992 175.490 174.600 -0.169 0.000 0.972 557 S CA 0.176 58.312 58.200 -0.107 0.000 0.935 557 S CB -0.849 62.228 63.200 -0.206 0.000 0.769 557 S HN 0.476 nan 8.310 nan 0.000 0.536 558 Y N 2.172 122.403 120.300 -0.114 0.000 2.544 558 Y HA 0.200 4.751 4.550 0.001 0.000 0.286 558 Y C 1.304 177.231 175.900 0.044 0.000 1.141 558 Y CA 0.070 58.070 58.100 -0.167 0.000 1.299 558 Y CB -0.646 37.476 38.460 -0.563 0.000 1.030 558 Y HN 0.156 nan 8.280 nan 0.000 0.543 559 T N 1.928 116.667 114.554 0.308 0.000 2.831 559 T HA 0.042 4.393 4.350 0.002 0.000 0.291 559 T C 0.716 175.505 174.700 0.149 0.000 0.981 559 T CA 0.269 62.534 62.100 0.274 0.000 1.174 559 T CB 0.177 69.143 68.868 0.163 0.000 0.929 559 T HN 0.308 nan 8.240 nan 0.000 0.532 560 T N 1.087 115.725 114.554 0.141 0.000 2.788 560 T HA 0.306 4.657 4.350 0.002 0.000 0.280 560 T C 0.275 175.042 174.700 0.113 0.000 0.984 560 T CA -0.966 61.213 62.100 0.130 0.000 0.972 560 T CB 0.694 69.653 68.868 0.150 0.000 1.039 560 T HN 0.669 nan 8.240 nan 0.000 0.530 561 N N 0.095 118.870 118.700 0.126 0.000 2.732 561 N HA 0.079 4.820 4.740 0.002 0.000 0.230 561 N C -0.311 175.244 175.510 0.075 0.000 1.487 561 N CA -0.509 52.570 53.050 0.048 0.000 0.765 561 N CB 0.417 38.919 38.487 0.025 0.000 1.384 561 N HN 0.847 nan 8.380 nan 0.000 0.530 562 Y N -0.190 120.119 120.300 0.014 0.000 2.500 562 Y HA 0.379 4.930 4.550 0.001 0.000 0.270 562 Y C 0.402 176.294 175.900 -0.012 0.000 1.134 562 Y CA 0.114 58.251 58.100 0.062 0.000 1.293 562 Y CB 0.283 38.730 38.460 -0.020 0.000 1.063 562 Y HN 0.037 nan 8.280 nan 0.000 0.534 563 T N -0.597 113.508 114.554 -0.747 0.000 2.883 563 T HA 0.241 4.592 4.350 0.002 0.000 0.301 563 T C -0.179 174.281 174.700 -0.401 0.000 1.158 563 T CA -0.584 61.132 62.100 -0.639 0.000 1.007 563 T CB 1.553 69.807 68.868 -1.023 0.000 1.186 563 T HN 0.135 nan 8.240 nan 0.000 0.499 564 D N 1.424 121.653 120.400 -0.286 0.000 2.323 564 D HA 0.087 4.728 4.640 0.002 0.000 0.209 564 D C 0.272 176.447 176.300 -0.207 0.000 0.973 564 D CA 0.703 54.590 54.000 -0.187 0.000 0.874 564 D CB 0.359 41.088 40.800 -0.117 0.000 0.930 564 D HN 0.444 nan 8.370 nan 0.000 0.521 565 K N 1.215 121.404 120.400 -0.353 0.000 2.127 565 K HA 0.203 4.524 4.320 0.002 0.000 0.261 565 K C -0.481 175.741 176.600 -0.631 0.000 1.129 565 K CA 0.191 56.157 56.287 -0.535 0.000 0.993 565 K CB 0.588 32.614 32.500 -0.790 0.000 1.410 565 K HN -0.181 nan 8.250 nan 0.000 0.380 566 T N 1.072 115.531 114.554 -0.158 0.000 2.921 566 T HA 0.056 4.407 4.350 0.002 0.000 0.297 566 T C -1.080 173.761 174.700 0.234 0.000 1.013 566 T CA -0.809 61.290 62.100 -0.002 0.000 0.990 566 T CB 1.598 70.414 68.868 -0.087 0.000 1.023 566 T HN 0.340 nan 8.240 nan 0.000 0.447 567 D N 2.478 123.029 120.400 0.252 0.000 2.365 567 D HA 0.336 4.977 4.640 0.002 0.000 0.237 567 D C 1.233 177.551 176.300 0.030 0.000 1.190 567 D CA -0.534 53.539 54.000 0.121 0.000 0.867 567 D CB 1.199 42.034 40.800 0.059 0.000 1.050 567 D HN 0.596 nan 8.370 nan 0.000 0.491 568 A N 3.140 125.979 122.820 0.032 0.000 2.076 568 A HA -0.199 4.122 4.320 0.002 0.000 0.220 568 A C 2.046 179.633 177.584 0.006 0.000 1.160 568 A CA 2.130 54.173 52.037 0.009 0.000 0.653 568 A CB -0.671 18.337 19.000 0.014 0.000 0.801 568 A HN 0.671 nan 8.150 nan 0.000 0.455 569 T N -3.113 111.459 114.554 0.030 0.000 2.995 569 T HA -0.025 4.326 4.350 0.002 0.000 0.269 569 T C 1.629 176.353 174.700 0.042 0.000 1.091 569 T CA 1.120 63.263 62.100 0.071 0.000 1.128 569 T CB -0.605 68.356 68.868 0.155 0.000 0.891 569 T HN 0.088 nan 8.240 nan 0.000 0.492 570 V N 3.081 122.912 119.914 -0.138 0.000 2.255 570 V HA -0.198 3.923 4.120 0.002 0.000 0.247 570 V C 3.171 179.166 176.094 -0.165 0.000 1.051 570 V CA 2.283 64.356 62.300 -0.377 0.000 1.018 570 V CB -1.253 30.246 31.823 -0.540 0.000 0.641 570 V HN 0.789 nan 8.190 nan 0.000 0.445 571 S N -0.403 115.232 115.700 -0.108 0.000 2.474 571 S HA -0.147 4.324 4.470 0.002 0.000 0.235 571 S C 1.742 176.328 174.600 -0.024 0.000 0.997 571 S CA 1.138 59.300 58.200 -0.064 0.000 0.949 571 S CB -0.405 62.765 63.200 -0.050 0.000 0.766 571 S HN 0.656 nan 8.310 nan 0.000 0.517 572 K N 0.720 121.118 120.400 -0.003 0.000 2.361 572 K HA 0.205 4.526 4.320 0.002 0.000 0.196 572 K C 0.632 177.258 176.600 0.044 0.000 1.039 572 K CA 0.748 57.047 56.287 0.021 0.000 1.001 572 K CB -0.018 32.499 32.500 0.029 0.000 0.795 572 K HN 0.391 nan 8.250 nan 0.000 0.495 573 N N -0.538 118.205 118.700 0.072 0.000 2.159 573 N HA 0.055 4.796 4.740 0.002 0.000 0.217 573 N C -1.206 174.367 175.510 0.106 0.000 1.223 573 N CA -0.042 53.075 53.050 0.112 0.000 0.896 573 N CB 1.569 40.177 38.487 0.202 0.000 1.064 573 N HN -0.200 nan 8.380 nan 0.000 0.518 574 V N 1.603 121.549 119.914 0.053 0.000 2.409 574 V HA 0.317 4.438 4.120 0.002 0.000 0.291 574 V C -0.203 175.886 176.094 -0.007 0.000 1.020 574 V CA -1.065 61.249 62.300 0.023 0.000 0.848 574 V CB 1.706 33.512 31.823 -0.028 0.000 0.990 574 V HN -0.003 nan 8.190 nan 0.000 0.430 575 K N 2.833 123.234 120.400 0.001 0.000 2.326 575 K HA 0.287 4.608 4.320 0.002 0.000 0.275 575 K C 0.763 177.348 176.600 -0.024 0.000 1.018 575 K CA -0.046 56.241 56.287 0.000 0.000 0.962 575 K CB 1.225 33.736 32.500 0.018 0.000 0.953 575 K HN 0.952 nan 8.250 nan 0.000 0.475 576 T N -2.152 112.390 114.554 -0.019 0.000 2.667 576 T HA 0.047 4.398 4.350 0.002 0.000 0.305 576 T C 1.655 176.342 174.700 -0.021 0.000 1.022 576 T CA -0.659 61.419 62.100 -0.037 0.000 0.995 576 T CB 0.411 69.276 68.868 -0.004 0.000 1.026 576 T HN 0.152 nan 8.240 nan 0.000 0.527 577 V N 1.399 121.292 119.914 -0.036 0.000 2.343 577 V HA -0.097 4.024 4.120 0.002 0.000 0.247 577 V C 3.124 179.288 176.094 0.117 0.000 1.051 577 V CA 2.244 64.562 62.300 0.030 0.000 1.036 577 V CB -1.681 30.147 31.823 0.008 0.000 0.654 577 V HN 1.058 nan 8.190 nan 0.000 0.451 578 A N -0.249 122.636 122.820 0.108 0.000 1.933 578 A HA -0.239 4.082 4.320 0.002 0.000 0.218 578 A C 2.009 179.648 177.584 0.092 0.000 1.175 578 A CA 2.000 54.103 52.037 0.111 0.000 0.628 578 A CB -0.505 18.551 19.000 0.093 0.000 0.814 578 A HN 0.569 nan 8.150 nan 0.000 0.444 579 D N -0.477 119.965 120.400 0.069 0.000 2.123 579 D HA -0.109 4.532 4.640 0.002 0.000 0.200 579 D C 2.160 178.502 176.300 0.070 0.000 0.976 579 D CA 1.234 55.271 54.000 0.061 0.000 0.831 579 D CB -0.405 40.422 40.800 0.044 0.000 0.974 579 D HN 0.594 nan 8.370 nan 0.000 0.469 580 Q N 0.393 120.234 119.800 0.069 0.000 2.224 580 Q HA -0.084 4.257 4.340 0.002 0.000 0.203 580 Q C 2.099 178.169 176.000 0.117 0.000 0.970 580 Q CA 0.655 56.502 55.803 0.072 0.000 0.865 580 Q CB -0.050 28.710 28.738 0.036 0.000 0.922 580 Q HN 0.429 nan 8.270 nan 0.000 0.445 581 Q N -0.001 119.898 119.800 0.165 0.000 2.226 581 Q HA -0.084 4.257 4.340 0.002 0.000 0.204 581 Q C 1.631 177.731 176.000 0.166 0.000 0.975 581 Q CA 1.215 57.165 55.803 0.245 0.000 0.866 581 Q CB 0.014 28.917 28.738 0.275 0.000 0.915 581 Q HN 0.308 nan 8.270 nan 0.000 0.440 582 A N 0.620 123.509 122.820 0.115 0.000 2.275 582 A HA -0.014 4.307 4.320 0.002 0.000 0.212 582 A C 0.094 177.715 177.584 0.062 0.000 1.201 582 A CA 0.031 52.117 52.037 0.081 0.000 0.843 582 A CB 0.319 19.360 19.000 0.068 0.000 0.873 582 A HN 0.133 nan 8.150 nan 0.000 0.492 583 D N -1.061 119.380 120.400 0.068 0.000 2.414 583 D HA 0.331 4.972 4.640 0.002 0.000 0.232 583 D C 0.939 177.247 176.300 0.012 0.000 1.070 583 D CA -0.024 54.005 54.000 0.049 0.000 0.839 583 D CB 1.092 41.937 40.800 0.075 0.000 1.079 583 D HN -0.034 nan 8.370 nan 0.000 0.521 584 T N 2.313 116.815 114.554 -0.087 0.000 2.822 584 T HA -0.177 4.174 4.350 0.002 0.000 0.270 584 T C 1.088 175.637 174.700 -0.252 0.000 1.064 584 T CA 1.218 63.198 62.100 -0.200 0.000 1.131 584 T CB -0.205 68.453 68.868 -0.349 0.000 0.858 584 T HN 0.527 nan 8.240 nan 0.000 0.483 585 H N 1.001 120.097 119.070 0.044 0.000 2.539 585 H HA 0.284 4.841 4.556 0.002 0.000 0.269 585 H C 1.329 176.682 175.328 0.042 0.000 0.980 585 H CA -0.003 56.067 56.048 0.036 0.000 1.152 585 H CB -0.157 29.620 29.762 0.025 0.000 1.407 585 H HN 0.395 nan 8.280 nan 0.000 0.564 586 S N 0.764 116.534 115.700 0.117 0.000 2.579 586 S HA -0.006 4.465 4.470 0.002 0.000 0.275 586 S C 1.545 176.196 174.600 0.086 0.000 1.345 586 S CA -0.591 57.664 58.200 0.092 0.000 1.031 586 S CB 1.395 64.637 63.200 0.069 0.000 0.892 586 S HN 0.181 nan 8.310 nan 0.000 0.529 587 L N 2.299 123.570 121.223 0.079 0.000 2.083 587 L HA 0.011 4.352 4.340 0.002 0.000 0.209 587 L C 2.104 179.056 176.870 0.137 0.000 1.083 587 L CA 1.650 56.560 54.840 0.116 0.000 0.752 587 L CB -1.184 40.939 42.059 0.107 0.000 0.899 587 L HN 0.857 nan 8.230 nan 0.000 0.433 588 L N -0.181 121.048 121.223 0.010 0.000 2.042 588 L HA -0.243 4.098 4.340 0.002 0.000 0.210 588 L C 2.102 178.824 176.870 -0.246 0.000 1.076 588 L CA 2.098 56.836 54.840 -0.172 0.000 0.749 588 L CB -0.968 40.953 42.059 -0.229 0.000 0.893 588 L HN 0.425 nan 8.230 nan 0.000 0.432 589 N N -0.908 117.777 118.700 -0.024 0.000 2.244 589 N HA -0.150 4.591 4.740 0.002 0.000 0.183 589 N C 1.774 177.378 175.510 0.156 0.000 1.016 589 N CA 0.963 54.099 53.050 0.143 0.000 0.866 589 N CB -0.023 38.564 38.487 0.167 0.000 0.980 589 N HN 0.279 nan 8.380 nan 0.000 0.430 590 I N 0.109 120.753 120.570 0.123 0.000 2.315 590 I HA -0.241 3.930 4.170 0.002 0.000 0.248 590 I C 1.354 177.518 176.117 0.079 0.000 1.117 590 I CA 1.389 62.769 61.300 0.134 0.000 1.404 590 I CB -0.721 37.341 38.000 0.102 0.000 1.071 590 I HN 0.242 nan 8.210 nan 0.000 0.419 591 Y N -0.198 120.080 120.300 -0.038 0.000 2.220 591 Y HA -0.211 4.339 4.550 0.001 0.000 0.291 591 Y C 2.410 178.306 175.900 -0.006 0.000 1.129 591 Y CA 1.504 59.562 58.100 -0.069 0.000 1.161 591 Y CB -0.500 37.861 38.460 -0.165 0.000 0.997 591 Y HN -0.007 nan 8.280 nan 0.000 0.522 592 F N -0.839 119.199 119.950 0.146 0.000 2.126 592 F HA -0.259 4.270 4.527 0.002 0.000 0.299 592 F C 2.803 178.612 175.800 0.015 0.000 1.096 592 F CA 1.497 59.524 58.000 0.044 0.000 1.255 592 F CB -1.393 37.629 39.000 0.037 0.000 0.997 592 F HN -0.023 nan 8.300 nan 0.000 0.479 593 S N 0.081 115.941 115.700 0.266 0.000 2.356 593 S HA -0.153 4.318 4.470 0.002 0.000 0.223 593 S C 2.193 176.853 174.600 0.100 0.000 1.032 593 S CA 1.199 59.522 58.200 0.205 0.000 1.005 593 S CB -0.459 62.914 63.200 0.289 0.000 0.867 593 S HN 0.314 nan 8.310 nan 0.000 0.449 594 L N 1.099 122.328 121.223 0.010 0.000 2.056 594 L HA -0.075 4.266 4.340 0.002 0.000 0.207 594 L C 3.038 179.829 176.870 -0.132 0.000 1.078 594 L CA 1.724 56.453 54.840 -0.185 0.000 0.749 594 L CB -1.167 40.727 42.059 -0.275 0.000 0.901 594 L HN 0.536 nan 8.230 nan 0.000 0.433 595 T N -2.340 112.174 114.554 -0.066 0.000 2.746 595 T HA -0.268 4.083 4.350 0.002 0.000 0.267 595 T C 1.977 176.537 174.700 -0.233 0.000 1.039 595 T CA 1.205 63.247 62.100 -0.097 0.000 1.142 595 T CB -0.341 68.511 68.868 -0.027 0.000 0.866 595 T HN 0.219 nan 8.240 nan 0.000 0.444 596 R N 0.321 120.672 120.500 -0.247 0.000 2.073 596 R HA 0.036 4.377 4.340 0.002 0.000 0.234 596 R C 2.494 178.597 176.300 -0.327 0.000 1.134 596 R CA 1.247 57.068 56.100 -0.464 0.000 0.952 596 R CB -0.578 29.569 30.300 -0.255 0.000 0.850 596 R HN 0.406 nan 8.270 nan 0.000 0.433 597 L N 1.147 122.304 121.223 -0.111 0.000 2.012 597 L HA -0.187 4.153 4.340 0.002 0.000 0.210 597 L C 2.491 179.383 176.870 0.037 0.000 1.073 597 L CA 1.871 56.727 54.840 0.028 0.000 0.748 597 L CB -0.413 41.635 42.059 -0.019 0.000 0.891 597 L HN 0.130 nan 8.230 nan 0.000 0.431 598 R N -0.652 119.810 120.500 -0.064 0.000 2.115 598 R HA -0.151 4.190 4.340 0.002 0.000 0.230 598 R C 1.969 178.241 176.300 -0.048 0.000 1.111 598 R CA 1.800 57.882 56.100 -0.030 0.000 0.976 598 R CB -0.297 29.971 30.300 -0.054 0.000 0.870 598 R HN 0.564 nan 8.270 nan 0.000 0.445 599 N N -1.171 117.415 118.700 -0.190 0.000 2.457 599 N HA -0.109 4.632 4.740 0.002 0.000 0.180 599 N C 1.449 176.945 175.510 -0.023 0.000 1.050 599 N CA 1.370 54.302 53.050 -0.196 0.000 0.906 599 N CB 0.242 38.392 38.487 -0.562 0.000 0.968 599 N HN 0.280 nan 8.380 nan 0.000 0.445 600 T N -2.085 112.445 114.554 -0.040 0.000 3.039 600 T HA 0.022 4.373 4.350 0.002 0.000 0.250 600 T C 0.064 174.692 174.700 -0.120 0.000 1.052 600 T CA 0.189 62.326 62.100 0.062 0.000 1.125 600 T CB -0.085 68.811 68.868 0.047 0.000 0.908 600 T HN -0.011 nan 8.240 nan 0.000 0.473 601 Y N 2.091 122.423 120.300 0.053 0.000 2.385 601 Y HA 0.419 4.970 4.550 0.001 0.000 0.341 601 Y C -1.751 174.178 175.900 0.049 0.000 0.965 601 Y CA -2.616 55.517 58.100 0.055 0.000 1.180 601 Y CB 1.699 40.188 38.460 0.048 0.000 1.139 601 Y HN 0.103 nan 8.280 nan 0.000 0.502 602 P HA -0.296 nan 4.420 nan 0.000 0.216 602 P C 1.336 178.708 177.300 0.121 0.000 1.154 602 P CA 2.364 65.528 63.100 0.106 0.000 0.865 602 P CB 0.320 32.068 31.700 0.080 0.000 0.789 603 A N -1.507 121.409 122.820 0.159 0.000 1.978 603 A HA -0.179 4.142 4.320 0.002 0.000 0.220 603 A C 2.044 179.715 177.584 0.146 0.000 1.170 603 A CA 1.524 53.649 52.037 0.147 0.000 0.636 603 A CB -1.385 17.709 19.000 0.158 0.000 0.810 603 A HN 0.109 nan 8.150 nan 0.000 0.448 604 L N -1.236 120.077 121.223 0.151 0.000 2.168 604 L HA 0.192 4.533 4.340 0.002 0.000 0.203 604 L C 2.852 179.776 176.870 0.089 0.000 1.078 604 L CA 1.606 56.523 54.840 0.128 0.000 0.780 604 L CB -0.980 41.145 42.059 0.109 0.000 0.939 604 L HN 0.333 nan 8.230 nan 0.000 0.451 605 A N -0.081 122.783 122.820 0.073 0.000 1.930 605 A HA -0.151 4.170 4.320 0.002 0.000 0.217 605 A C 1.448 179.026 177.584 -0.010 0.000 1.175 605 A CA 1.844 53.893 52.037 0.020 0.000 0.627 605 A CB -0.319 18.695 19.000 0.024 0.000 0.815 605 A HN 0.616 nan 8.150 nan 0.000 0.443 606 E N -1.797 118.418 120.200 0.026 0.000 2.948 606 E HA 0.335 4.686 4.350 0.002 0.000 0.186 606 E C 0.542 177.172 176.600 0.049 0.000 0.951 606 E CA -0.037 56.373 56.400 0.016 0.000 1.308 606 E CB -0.373 29.331 29.700 0.006 0.000 1.037 606 E HN 0.313 nan 8.360 nan 0.000 0.469 607 G N 0.645 109.492 108.800 0.079 0.000 2.557 607 G HA2 0.398 4.359 3.960 0.002 0.000 0.292 607 G HA3 0.398 4.359 3.960 0.002 0.000 0.292 607 G C -0.441 174.523 174.900 0.107 0.000 1.237 607 G CA -0.529 44.629 45.100 0.096 0.000 0.978 607 G HN 0.128 nan 8.290 nan 0.000 0.498 611 K N 1.140 121.672 120.400 0.220 0.000 2.440 611 K HA 0.242 4.563 4.320 0.002 0.000 0.270 611 K C -0.027 176.695 176.600 0.205 0.000 0.980 611 K CA -0.379 56.028 56.287 0.199 0.000 0.953 611 K CB 0.222 32.800 32.500 0.130 0.000 0.925 611 K HN 0.787 nan 8.250 nan 0.000 0.497 612 H N 0.405 119.477 119.070 0.002 0.000 2.607 612 H HA 0.036 4.593 4.556 0.001 0.000 0.367 612 H C 0.608 175.970 175.328 0.057 0.000 1.181 612 H CA 0.626 56.582 56.048 -0.153 0.000 1.402 612 H CB 1.233 30.904 29.762 -0.152 0.000 1.474 612 H HN 0.774 nan 8.280 nan 0.000 0.596 613 S N 1.528 116.938 115.700 -0.482 0.000 2.461 613 S HA -0.033 4.438 4.470 0.002 0.000 0.228 613 S C 1.351 175.816 174.600 -0.226 0.000 1.005 613 S CA 0.827 58.880 58.200 -0.245 0.000 0.942 613 S CB 0.120 63.204 63.200 -0.193 0.000 0.776 613 S HN 0.346 nan 8.310 nan 0.000 0.514 614 V N -1.075 118.680 119.914 -0.264 0.000 2.870 614 V HA 0.243 4.364 4.120 0.002 0.000 0.232 614 V C -0.050 175.911 176.094 -0.222 0.000 1.161 614 V CA -0.006 62.146 62.300 -0.248 0.000 1.204 614 V CB -0.599 30.938 31.823 -0.477 0.000 1.003 614 V HN 0.402 nan 8.190 nan 0.000 0.499 615 Y N 4.116 124.602 120.300 0.311 0.000 2.573 615 Y HA 0.395 4.946 4.550 0.002 0.000 0.346 615 Y C 0.465 176.406 175.900 0.069 0.000 1.198 615 Y CA -0.537 57.598 58.100 0.058 0.000 1.627 615 Y CB -0.971 37.406 38.460 -0.138 0.000 1.457 615 Y HN 0.619 nan 8.280 nan 0.000 0.483 616 N N -1.169 117.609 118.700 0.130 0.000 3.387 616 N HA 0.149 4.890 4.740 0.002 0.000 0.322 616 N C 0.660 176.188 175.510 0.030 0.000 1.588 616 N CA -0.807 52.298 53.050 0.091 0.000 0.778 616 N CB 0.252 38.791 38.487 0.087 0.000 1.883 616 N HN 0.138 nan 8.380 nan 0.000 0.628 617 E N -0.182 120.030 120.200 0.020 0.000 2.333 617 E HA -0.188 4.163 4.350 0.002 0.000 0.198 617 E C 0.832 177.451 176.600 0.030 0.000 1.007 617 E CA 1.610 58.002 56.400 -0.013 0.000 0.845 617 E CB -0.467 29.325 29.700 0.154 0.000 0.766 617 E HN 0.605 nan 8.360 nan 0.000 0.507 618 S N 0.109 115.835 115.700 0.044 0.000 2.481 618 S HA -0.049 4.422 4.470 0.002 0.000 0.231 618 S C 1.562 176.196 174.600 0.056 0.000 0.996 618 S CA 0.333 58.562 58.200 0.050 0.000 0.942 618 S CB 0.092 63.313 63.200 0.035 0.000 0.768 618 S HN 0.083 nan 8.310 nan 0.000 0.520 619 Q N 1.062 120.903 119.800 0.068 0.000 2.204 619 Q HA 0.184 4.525 4.340 0.002 0.000 0.209 619 Q C 1.583 177.649 176.000 0.109 0.000 0.861 619 Q CA 0.035 55.923 55.803 0.141 0.000 0.971 619 Q CB 0.131 29.020 28.738 0.252 0.000 1.095 619 Q HN 0.831 nan 8.270 nan 0.000 0.486 620 E N 1.261 121.473 120.200 0.019 0.000 2.219 620 E HA -0.253 4.097 4.350 0.002 0.000 0.198 620 E C 1.233 177.841 176.600 0.012 0.000 0.998 620 E CA 1.292 57.663 56.400 -0.049 0.000 0.818 620 E CB 0.336 29.997 29.700 -0.065 0.000 0.741 620 E HN 0.147 nan 8.360 nan 0.000 0.477 621 K N 0.330 120.748 120.400 0.030 0.000 2.021 621 K HA -0.062 4.259 4.320 0.002 0.000 0.205 621 K C 1.573 178.141 176.600 -0.053 0.000 1.047 621 K CA 1.640 57.932 56.287 0.008 0.000 0.943 621 K CB 0.232 32.740 32.500 0.014 0.000 0.725 621 K HN 0.042 nan 8.250 nan 0.000 0.439 622 D N -1.195 119.143 120.400 -0.103 0.000 2.350 622 D HA -0.010 4.631 4.640 0.002 0.000 0.213 622 D C -0.188 175.715 176.300 -0.662 0.000 1.031 622 D CA 0.600 54.387 54.000 -0.356 0.000 0.861 622 D CB 0.551 41.097 40.800 -0.423 0.000 0.926 622 D HN 0.243 nan 8.370 nan 0.000 0.520 623 Y N 0.173 120.496 120.300 0.039 0.000 2.720 623 Y HA 0.196 4.747 4.550 0.002 0.000 0.264 623 Y C 1.447 177.341 175.900 -0.010 0.000 0.989 623 Y CA -0.838 57.285 58.100 0.038 0.000 1.100 623 Y CB 0.306 38.856 38.460 0.150 0.000 1.196 623 Y HN -0.292 nan 8.280 nan 0.000 0.631 624 K N 1.183 121.609 120.400 0.043 0.000 2.127 624 K HA -0.158 4.163 4.320 0.002 0.000 0.208 624 K C -1.144 175.450 176.600 -0.010 0.000 1.047 624 K CA 1.894 58.179 56.287 -0.004 0.000 0.927 624 K CB -0.444 32.062 32.500 0.010 0.000 0.716 624 K HN 0.274 nan 8.250 nan 0.000 0.450 625 P HA -0.022 nan 4.420 nan 0.000 0.236 625 P C -0.255 177.018 177.300 -0.045 0.000 1.177 625 P CA 0.526 63.636 63.100 0.017 0.000 0.773 625 P CB 0.103 31.817 31.700 0.023 0.000 0.878 626 I N 0.621 121.153 120.570 -0.063 0.000 2.416 626 I HA 0.256 4.427 4.170 0.002 0.000 0.288 626 I C 0.611 176.606 176.117 -0.203 0.000 1.051 626 I CA -0.985 60.232 61.300 -0.139 0.000 1.375 626 I CB 0.161 38.059 38.000 -0.170 0.000 1.407 626 I HN -0.091 nan 8.210 nan 0.000 0.516 627 A N 6.314 128.975 122.820 -0.264 0.000 2.293 627 A HA 0.804 5.125 4.320 0.002 0.000 0.312 627 A C -0.112 177.451 177.584 -0.035 0.000 1.309 627 A CA -0.421 51.513 52.037 -0.172 0.000 0.839 627 A CB 0.709 19.406 19.000 -0.505 0.000 1.155 627 A HN 0.831 nan 8.150 nan 0.000 0.501 628 A N 2.037 124.879 122.820 0.038 0.000 2.413 628 A HA 0.981 5.302 4.320 0.002 0.000 0.307 628 A C -0.981 176.690 177.584 0.145 0.000 1.087 628 A CA -0.508 51.437 52.037 -0.154 0.000 0.750 628 A CB 0.961 19.755 19.000 -0.343 0.000 1.296 628 A HN 1.998 nan 8.150 nan 0.000 0.423 629 W N -0.471 120.765 121.300 -0.106 0.000 3.064 629 W HA 0.662 5.324 4.660 0.002 0.000 0.328 629 W C -2.158 174.277 176.519 -0.140 0.000 1.210 629 W CA -1.137 56.147 57.345 -0.102 0.000 1.178 629 W CB 0.102 29.600 29.460 0.063 0.000 1.416 629 W HN 0.653 nan 8.180 nan 0.000 0.568 633 K N 3.305 123.760 120.400 0.093 0.000 2.507 633 K HA 0.649 4.970 4.320 0.002 0.000 0.251 633 K C 0.261 176.899 176.600 0.062 0.000 0.943 633 K CA 0.039 56.371 56.287 0.075 0.000 0.794 633 K CB 1.178 33.726 32.500 0.080 0.000 1.188 633 K HN 0.843 nan 8.250 nan 0.000 0.428 634 D N 2.195 122.624 120.400 0.047 0.000 3.996 634 D HA -0.322 4.319 4.640 0.002 0.000 0.140 634 D C 0.059 176.380 176.300 0.035 0.000 0.829 634 D CA 1.848 55.871 54.000 0.037 0.000 1.111 634 D CB -0.658 40.164 40.800 0.037 0.000 0.516 634 D HN 0.699 nan 8.370 nan 0.000 0.517 635 N N 1.438 120.160 118.700 0.036 0.000 2.187 635 N HA 0.062 4.803 4.740 0.002 0.000 0.212 635 N C -0.727 174.808 175.510 0.042 0.000 1.152 635 N CA 0.270 53.338 53.050 0.030 0.000 0.872 635 N CB 0.478 38.979 38.487 0.023 0.000 1.025 635 N HN 0.330 nan 8.380 nan 0.000 0.514 636 E N 1.060 121.297 120.200 0.062 0.000 2.130 636 E HA 0.118 4.469 4.350 0.002 0.000 0.284 636 E C -0.879 175.774 176.600 0.088 0.000 1.018 636 E CA -0.421 56.030 56.400 0.085 0.000 0.817 636 E CB 0.499 30.270 29.700 0.118 0.000 1.078 636 E HN 0.030 nan 8.360 nan 0.000 0.396 637 K N 5.576 126.021 120.400 0.076 0.000 2.345 637 K HA 0.419 4.740 4.320 0.002 0.000 0.255 637 K C -1.142 175.521 176.600 0.106 0.000 0.934 637 K CA -0.650 55.686 56.287 0.081 0.000 0.801 637 K CB 0.917 33.430 32.500 0.022 0.000 1.137 637 K HN 0.535 nan 8.250 nan 0.000 0.424 638 L N 3.578 124.891 121.223 0.150 0.000 2.301 638 L HA 0.600 4.941 4.340 0.002 0.000 0.264 638 L C -1.011 176.000 176.870 0.235 0.000 1.016 638 L CA -1.487 53.438 54.840 0.142 0.000 0.821 638 L CB 1.616 43.718 42.059 0.072 0.000 1.346 638 L HN 0.508 nan 8.230 nan 0.000 0.429 639 L N 1.667 123.002 121.223 0.187 0.000 2.356 639 L HA 0.651 4.992 4.340 0.002 0.000 0.277 639 L C -1.068 175.766 176.870 -0.060 0.000 0.996 639 L CA -0.296 54.635 54.840 0.151 0.000 0.822 639 L CB 1.853 44.061 42.059 0.247 0.000 1.256 639 L HN 0.245 nan 8.230 nan 0.000 0.413 640 V N 6.325 126.031 119.914 -0.347 0.000 2.448 640 V HA 0.604 4.725 4.120 0.002 0.000 0.295 640 V C -0.312 175.288 176.094 -0.824 0.000 1.025 640 V CA -0.492 61.412 62.300 -0.661 0.000 0.859 640 V CB 1.554 32.781 31.823 -0.992 0.000 0.988 640 V HN 0.553 nan 8.190 nan 0.000 0.431 641 I N 4.298 124.423 120.570 -0.742 0.000 2.582 641 I HA 0.614 4.785 4.170 0.002 0.000 0.292 641 I C -0.581 175.125 176.117 -0.686 0.000 1.066 641 I CA -0.477 60.455 61.300 -0.614 0.000 1.053 641 I CB 2.104 39.895 38.000 -0.349 0.000 1.241 641 I HN 0.601 nan 8.210 nan 0.000 0.421 642 H N 3.561 122.517 119.070 -0.189 0.000 2.821 642 H HA 0.366 4.923 4.556 0.002 0.000 0.373 642 H C -0.901 174.447 175.328 0.032 0.000 1.165 642 H CA -0.654 55.395 56.048 0.002 0.000 1.154 642 H CB 2.857 32.744 29.762 0.209 0.000 1.765 642 H HN 0.416 nan 8.280 nan 0.000 0.549 643 N N 2.278 121.133 118.700 0.257 0.000 2.626 643 N HA 0.063 4.804 4.740 0.002 0.000 0.242 643 N C -0.182 175.543 175.510 0.359 0.000 1.005 643 N CA -0.380 52.770 53.050 0.167 0.000 0.905 643 N CB 0.036 38.539 38.487 0.025 0.000 1.128 643 N HN 0.308 nan 8.380 nan 0.000 0.512 644 F N 0.868 120.854 119.950 0.060 0.000 2.771 644 F HA 0.247 4.775 4.527 0.001 0.000 0.299 644 F C 1.695 177.568 175.800 0.121 0.000 1.177 644 F CA -0.234 57.826 58.000 0.101 0.000 1.450 644 F CB -0.501 38.526 39.000 0.045 0.000 1.114 644 F HN 0.335 nan 8.300 nan 0.000 0.587 645 G N -1.654 107.216 108.800 0.115 0.000 2.568 645 G HA2 0.470 4.431 3.960 0.002 0.000 0.313 645 G HA3 0.470 4.431 3.960 0.002 0.000 0.313 645 G C 0.873 175.321 174.900 -0.754 0.000 1.227 645 G CA -0.247 44.777 45.100 -0.126 0.000 0.979 645 G HN 0.068 nan 8.290 nan 0.000 0.486 646 G N -1.041 107.296 108.800 -0.770 0.000 2.985 646 G HA2 0.291 4.252 3.960 0.002 0.000 0.209 646 G HA3 0.291 4.252 3.960 0.002 0.000 0.209 646 G C 0.478 175.125 174.900 -0.421 0.000 1.165 646 G CA 0.427 44.973 45.100 -0.923 0.000 0.776 646 G HN 0.600 nan 8.290 nan 0.000 0.541 647 T N 1.429 115.812 114.554 -0.285 0.000 2.771 647 T HA 0.628 4.979 4.350 0.002 0.000 0.281 647 T C 0.681 175.285 174.700 -0.160 0.000 0.982 647 T CA -0.177 61.815 62.100 -0.180 0.000 0.978 647 T CB 1.751 70.544 68.868 -0.125 0.000 0.930 647 T HN 0.335 nan 8.240 nan 0.000 0.447 651 L N 3.902 125.160 121.223 0.059 0.000 2.377 651 L HA 0.541 4.882 4.340 0.002 0.000 0.270 651 L C -2.346 174.595 176.870 0.119 0.000 0.991 651 L CA -1.840 53.000 54.840 -0.000 0.000 0.851 651 L CB 1.471 43.364 42.059 -0.276 0.000 1.218 651 L HN 0.282 nan 8.230 nan 0.000 0.420 652 P HA 0.269 nan 4.420 nan 0.000 0.281 652 P C -1.030 176.400 177.300 0.216 0.000 1.252 652 P CA -0.135 63.064 63.100 0.166 0.000 0.778 652 P CB 1.401 33.177 31.700 0.127 0.000 0.895 653 L N 3.129 124.483 121.223 0.218 0.000 2.341 653 L HA 0.405 4.746 4.340 0.002 0.000 0.278 653 L C 1.480 178.419 176.870 0.116 0.000 1.005 653 L CA -0.451 54.510 54.840 0.201 0.000 0.818 653 L CB 1.975 44.129 42.059 0.159 0.000 1.259 653 L HN 0.342 nan 8.230 nan 0.000 0.418 654 T N -3.883 110.721 114.554 0.084 0.000 3.069 654 T HA 0.151 4.501 4.350 0.002 0.000 0.252 654 T C 0.378 175.081 174.700 0.005 0.000 1.053 654 T CA -0.451 61.668 62.100 0.032 0.000 0.964 654 T CB -0.131 68.743 68.868 0.010 0.000 1.005 654 T HN 0.388 nan 8.240 nan 0.000 0.532 655 D N 2.240 122.648 120.400 0.013 0.000 2.357 655 D HA 0.155 4.796 4.640 0.002 0.000 0.242 655 D C -0.023 176.218 176.300 -0.099 0.000 1.153 655 D CA -0.138 53.856 54.000 -0.010 0.000 0.918 655 D CB 1.005 41.844 40.800 0.065 0.000 1.181 655 D HN 0.309 nan 8.370 nan 0.000 0.435 656 K N 1.668 122.015 120.400 -0.089 0.000 2.142 656 K HA 0.194 4.515 4.320 0.002 0.000 0.250 656 K C -0.148 176.357 176.600 -0.159 0.000 1.148 656 K CA -0.443 55.779 56.287 -0.109 0.000 1.040 656 K CB 0.248 32.706 32.500 -0.069 0.000 1.569 656 K HN 0.183 nan 8.250 nan 0.000 0.361 657 I N 2.637 123.029 120.570 -0.297 0.000 2.598 657 I HA -0.079 4.092 4.170 0.002 0.000 0.284 657 I C 1.501 177.492 176.117 -0.210 0.000 1.140 657 I CA 0.763 61.823 61.300 -0.399 0.000 1.420 657 I CB 0.508 37.992 38.000 -0.860 0.000 1.387 657 I HN 0.683 nan 8.210 nan 0.000 0.553 658 E N 5.938 126.078 120.200 -0.100 0.000 2.175 658 E HA 0.091 4.441 4.350 0.002 0.000 0.195 658 E C 0.443 177.051 176.600 0.014 0.000 0.934 658 E CA 0.310 56.692 56.400 -0.030 0.000 0.870 658 E CB 0.891 30.592 29.700 0.002 0.000 0.838 658 E HN 0.626 nan 8.360 nan 0.000 0.474 659 K N -0.294 120.144 120.400 0.062 0.000 2.579 659 K HA 0.336 4.656 4.320 0.002 0.000 0.284 659 K C -1.871 174.838 176.600 0.182 0.000 0.990 659 K CA -0.717 55.633 56.287 0.105 0.000 0.880 659 K CB 2.339 34.889 32.500 0.084 0.000 1.488 659 K HN -0.063 nan 8.250 nan 0.000 0.425 660 V N 4.271 124.273 119.914 0.146 0.000 2.350 660 V HA 0.204 4.325 4.120 0.002 0.000 0.276 660 V C 0.357 176.450 176.094 -0.002 0.000 1.028 660 V CA -0.510 61.829 62.300 0.064 0.000 0.860 660 V CB 1.155 33.003 31.823 0.041 0.000 0.990 660 V HN 0.682 nan 8.190 nan 0.000 0.453 661 L N 4.809 125.998 121.223 -0.056 0.000 2.408 661 L HA 0.438 4.779 4.340 0.002 0.000 0.215 661 L C 0.070 176.976 176.870 0.061 0.000 1.081 661 L CA 1.111 55.925 54.840 -0.042 0.000 0.840 661 L CB -0.240 41.692 42.059 -0.212 0.000 1.002 661 L HN 0.628 nan 8.230 nan 0.000 0.468 662 F N -0.120 119.723 119.950 -0.178 0.000 2.672 662 F HA 0.555 5.083 4.527 0.002 0.000 0.311 662 F C -1.335 174.356 175.800 -0.182 0.000 1.113 662 F CA -1.313 56.602 58.000 -0.142 0.000 0.996 662 F CB 1.319 40.243 39.000 -0.125 0.000 1.286 662 F HN -0.309 nan 8.300 nan 0.000 0.441 663 V N 2.430 121.735 119.914 -1.015 0.000 3.087 663 V HA 0.663 4.784 4.120 0.002 0.000 0.306 663 V C -1.911 173.650 176.094 -0.888 0.000 1.187 663 V CA -0.670 61.191 62.300 -0.731 0.000 0.999 663 V CB 1.809 33.412 31.823 -0.367 0.000 1.049 663 V HN 1.028 nan 8.190 nan 0.000 0.431 664 N N 1.130 119.568 118.700 -0.436 0.000 2.455 664 N HA 0.590 5.331 4.740 0.002 0.000 0.285 664 N C -0.242 175.225 175.510 -0.072 0.000 1.080 664 N CA 0.604 53.519 53.050 -0.225 0.000 0.932 664 N CB 2.275 40.717 38.487 -0.075 0.000 1.610 664 N HN 1.968 nan 8.380 nan 0.000 0.493 665 G N 2.154 110.928 108.800 -0.043 0.000 2.610 665 G HA2 -0.166 3.795 3.960 0.002 0.000 0.304 665 G HA3 -0.166 3.795 3.960 0.002 0.000 0.304 665 G C -1.214 173.669 174.900 -0.029 0.000 1.309 665 G CA -0.818 44.277 45.100 -0.009 0.000 0.906 665 G HN 0.625 nan 8.290 nan 0.000 0.521 666 E N 1.008 121.193 120.200 -0.025 0.000 2.180 666 E HA 0.492 4.843 4.350 0.002 0.000 0.283 666 E C 0.409 176.988 176.600 -0.035 0.000 1.061 666 E CA 0.516 56.896 56.400 -0.032 0.000 0.861 666 E CB 0.858 30.533 29.700 -0.041 0.000 1.056 666 E HN 0.780 nan 8.360 nan 0.000 0.407 667 T N 0.919 115.460 114.554 -0.022 0.000 2.909 667 T HA 0.506 4.857 4.350 0.002 0.000 0.299 667 T C -0.432 174.293 174.700 0.043 0.000 1.073 667 T CA -0.993 61.107 62.100 0.001 0.000 0.999 667 T CB 1.936 70.799 68.868 -0.008 0.000 1.098 667 T HN 0.345 nan 8.240 nan 0.000 0.477 668 Q N 0.687 120.544 119.800 0.094 0.000 2.511 668 Q HA 0.501 4.842 4.340 0.002 0.000 0.289 668 Q C -1.514 174.650 176.000 0.272 0.000 1.021 668 Q CA -1.033 54.883 55.803 0.188 0.000 0.785 668 Q CB 3.196 32.071 28.738 0.229 0.000 1.472 668 Q HN 0.910 nan 8.270 nan 0.000 0.411 669 Q N 0.656 120.584 119.800 0.213 0.000 2.456 669 Q HA 0.707 5.048 4.340 0.002 0.000 0.283 669 Q C -1.589 174.182 176.000 -0.381 0.000 1.084 669 Q CA -0.951 54.807 55.803 -0.074 0.000 0.801 669 Q CB 2.403 31.023 28.738 -0.196 0.000 1.434 669 Q HN 0.524 nan 8.270 nan 0.000 0.419 670 N N -0.549 117.703 118.700 -0.748 0.000 2.260 670 N HA 0.444 5.184 4.740 0.002 0.000 0.293 670 N C -1.327 173.845 175.510 -0.564 0.000 1.058 670 N CA -0.397 52.131 53.050 -0.870 0.000 0.824 670 N CB 2.565 40.141 38.487 -1.518 0.000 1.551 670 N HN 0.622 nan 8.380 nan 0.000 0.475 671 T N 0.324 114.659 114.554 -0.365 0.000 3.288 671 T HA 0.223 4.574 4.350 0.002 0.000 0.293 671 T C -0.808 173.805 174.700 -0.144 0.000 1.008 671 T CA -0.377 61.603 62.100 -0.199 0.000 0.929 671 T CB -0.287 68.527 68.868 -0.090 0.000 1.152 671 T HN 0.469 nan 8.240 nan 0.000 0.517 672 D N 2.564 122.854 120.400 -0.183 0.000 2.378 672 D HA 0.084 4.725 4.640 0.002 0.000 0.238 672 D C 0.903 177.155 176.300 -0.079 0.000 1.180 672 D CA 0.647 54.573 54.000 -0.123 0.000 0.895 672 D CB 0.476 41.197 40.800 -0.132 0.000 1.192 672 D HN 0.392 nan 8.370 nan 0.000 0.438 673 S N 0.667 116.335 115.700 -0.054 0.000 3.367 673 S HA -0.291 4.180 4.470 0.002 0.000 0.375 673 S C -0.198 174.387 174.600 -0.025 0.000 0.962 673 S CA 0.669 58.849 58.200 -0.033 0.000 1.229 673 S CB -1.433 61.751 63.200 -0.027 0.000 0.905 673 S HN 0.578 nan 8.310 nan 0.000 0.482 674 D N -0.599 119.787 120.400 -0.025 0.000 2.704 674 D HA -0.136 4.505 4.640 0.002 0.000 0.232 674 D C -0.456 175.845 176.300 0.001 0.000 1.183 674 D CA 1.607 55.601 54.000 -0.010 0.000 0.647 674 D CB -1.557 39.239 40.800 -0.006 0.000 1.013 674 D HN 0.735 nan 8.370 nan 0.000 0.415 675 S N 0.535 116.232 115.700 -0.005 0.000 2.736 675 S HA 0.244 4.715 4.470 0.002 0.000 0.285 675 S C -0.719 173.889 174.600 0.014 0.000 1.163 675 S CA -0.710 57.498 58.200 0.014 0.000 1.025 675 S CB 1.441 64.640 63.200 -0.002 0.000 1.030 675 S HN 0.270 nan 8.310 nan 0.000 0.486 676 Y N 3.183 123.447 120.300 -0.060 0.000 2.436 676 Y HA 0.408 4.958 4.550 0.001 0.000 0.343 676 Y C 0.108 175.987 175.900 -0.035 0.000 1.008 676 Y CA 0.414 58.471 58.100 -0.072 0.000 1.241 676 Y CB 0.518 38.920 38.460 -0.096 0.000 1.153 676 Y HN 0.466 nan 8.280 nan 0.000 0.521 677 T N 8.066 122.399 114.554 -0.368 0.000 2.812 677 T HA 0.381 4.732 4.350 0.002 0.000 0.282 677 T C -1.465 173.135 174.700 -0.168 0.000 0.990 677 T CA -0.593 61.433 62.100 -0.123 0.000 0.960 677 T CB 0.998 69.865 68.868 -0.001 0.000 0.948 677 T HN 0.544 nan 8.240 nan 0.000 0.438 678 L N 3.201 124.461 121.223 0.061 0.000 2.307 678 L HA 0.600 4.941 4.340 0.002 0.000 0.284 678 L C -0.148 176.819 176.870 0.161 0.000 1.023 678 L CA -0.432 54.494 54.840 0.144 0.000 0.810 678 L CB 1.091 43.304 42.059 0.257 0.000 1.231 678 L HN 0.450 nan 8.230 nan 0.000 0.423 679 K N 6.291 126.787 120.400 0.161 0.000 2.299 679 K HA 0.334 4.655 4.320 0.002 0.000 0.268 679 K C -1.361 175.220 176.600 -0.031 0.000 1.075 679 K CA -0.441 55.826 56.287 -0.033 0.000 0.936 679 K CB 0.444 32.801 32.500 -0.239 0.000 1.228 679 K HN 0.762 nan 8.250 nan 0.000 0.454 680 L N 4.402 125.595 121.223 -0.050 0.000 2.261 680 L HA 0.288 4.629 4.340 0.002 0.000 0.289 680 L C 0.818 177.642 176.870 -0.078 0.000 1.059 680 L CA -0.420 54.387 54.840 -0.056 0.000 0.816 680 L CB 1.078 43.093 42.059 -0.074 0.000 1.191 680 L HN 0.784 nan 8.230 nan 0.000 0.431 681 G N 2.668 111.426 108.800 -0.071 0.000 2.684 681 G HA2 0.273 4.234 3.960 0.002 0.000 0.255 681 G HA3 0.273 4.234 3.960 0.002 0.000 0.255 681 G C 0.304 175.139 174.900 -0.107 0.000 1.219 681 G CA -0.191 44.857 45.100 -0.087 0.000 0.901 681 G HN 0.735 nan 8.290 nan 0.000 0.548 682 G N -1.794 106.908 108.800 -0.163 0.000 2.340 682 G HA2 0.335 4.296 3.960 0.002 0.000 0.245 682 G HA3 0.335 4.296 3.960 0.002 0.000 0.245 682 G C -0.061 174.712 174.900 -0.212 0.000 1.294 682 G CA 0.078 44.975 45.100 -0.338 0.000 0.896 682 G HN 0.832 nan 8.290 nan 0.000 0.522 683 Y N -1.635 118.676 120.300 0.019 0.000 4.079 683 Y HA -0.273 4.278 4.550 0.001 0.000 0.223 683 Y C 1.534 177.461 175.900 0.044 0.000 1.155 683 Y CA 0.159 58.276 58.100 0.027 0.000 1.805 683 Y CB -1.835 36.621 38.460 -0.007 0.000 1.571 683 Y HN 0.911 nan 8.280 nan 0.000 0.654 684 A N 0.004 122.900 122.820 0.126 0.000 2.264 684 A HA 0.858 5.179 4.320 0.002 0.000 0.304 684 A C 0.251 177.906 177.584 0.117 0.000 1.100 684 A CA 0.085 52.174 52.037 0.087 0.000 0.839 684 A CB 1.171 20.177 19.000 0.009 0.000 1.121 684 A HN 0.224 nan 8.150 nan 0.000 0.496 685 S N -1.364 114.384 115.700 0.080 0.000 2.556 685 S HA 0.675 5.146 4.470 0.002 0.000 0.271 685 S C -1.247 173.307 174.600 -0.076 0.000 1.135 685 S CA -0.480 57.751 58.200 0.052 0.000 0.858 685 S CB 1.867 65.275 63.200 0.347 0.000 1.114 685 S HN 0.889 nan 8.310 nan 0.000 0.468 686 V N 1.619 121.390 119.914 -0.239 0.000 2.932 686 V HA 0.587 4.708 4.120 0.002 0.000 0.307 686 V C -1.196 174.637 176.094 -0.435 0.000 1.147 686 V CA -0.691 61.390 62.300 -0.364 0.000 0.951 686 V CB 2.129 33.596 31.823 -0.593 0.000 1.031 686 V HN 0.687 nan 8.190 nan 0.000 0.426 687 V N 4.407 124.100 119.914 -0.367 0.000 2.376 687 V HA 0.549 4.670 4.120 0.002 0.000 0.287 687 V C -0.820 175.079 176.094 -0.324 0.000 1.015 687 V CA -0.359 61.770 62.300 -0.286 0.000 0.834 687 V CB 1.279 33.018 31.823 -0.140 0.000 1.001 687 V HN 0.675 nan 8.190 nan 0.000 0.428 688 F N 3.068 122.960 119.950 -0.096 0.000 2.425 688 F HA 0.629 5.157 4.527 0.001 0.000 0.331 688 F C 0.344 176.100 175.800 -0.075 0.000 1.085 688 F CA -0.830 57.120 58.000 -0.084 0.000 1.028 688 F CB 1.693 40.635 39.000 -0.095 0.000 1.177 688 F HN 0.291 nan 8.300 nan 0.000 0.487 689 K N 3.121 123.608 120.400 0.145 0.000 2.227 689 K HA 0.480 4.801 4.320 0.002 0.000 0.280 689 K C -1.311 175.333 176.600 0.073 0.000 1.041 689 K CA -0.101 56.228 56.287 0.069 0.000 0.905 689 K CB 0.472 33.003 32.500 0.051 0.000 1.068 689 K HN 0.616 nan 8.250 nan 0.000 0.470 690 L N 3.162 124.422 121.223 0.062 0.000 2.357 690 L HA 0.473 4.814 4.340 0.002 0.000 0.273 690 L C 0.923 177.796 176.870 0.005 0.000 1.080 690 L CA -1.061 53.792 54.840 0.023 0.000 0.803 690 L CB 1.561 43.642 42.059 0.035 0.000 1.174 690 L HN 0.858 nan 8.230 nan 0.000 0.443 691 G N 1.666 110.453 108.800 -0.022 0.000 2.441 691 G HA2 0.097 4.058 3.960 0.002 0.000 0.243 691 G HA3 0.097 4.058 3.960 0.002 0.000 0.243 691 G C -0.088 174.801 174.900 -0.018 0.000 1.281 691 G CA -0.526 44.562 45.100 -0.019 0.000 0.854 691 G HN 0.685 nan 8.290 nan 0.000 0.560 692 N N 0.000 118.695 118.700 -0.009 0.000 1.763 692 N HA 0.000 4.741 4.740 0.002 0.000 0.220 692 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 692 N CB 0.000 38.488 38.487 0.001 0.000 1.341 692 N HN 0.000 nan 8.380 nan 0.000 0.667