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 3k8m_1_B 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 VNGETQQNTX XXXYTLKLGG 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 0.000 175.654 176.000 -0.577 0.000 1.003 43 Q CA 0.000 55.604 55.803 -0.332 0.000 1.022 43 Q CB 0.000 28.564 28.738 -0.290 0.000 1.108 44 W N 0.749 122.026 121.300 -0.038 0.000 2.844 44 W HA 0.748 5.408 4.660 0.000 0.000 0.340 44 W C 0.330 176.826 176.519 -0.038 0.000 1.093 44 W CA -0.677 56.641 57.345 -0.046 0.000 1.212 44 W CB 2.179 31.615 29.460 -0.040 0.000 1.422 44 W HN 0.217 nan 8.180 nan 0.000 0.515 45 T N 0.545 115.222 114.554 0.205 0.000 2.858 45 T HA 0.821 5.171 4.350 0.000 0.000 0.285 45 T C -1.107 173.662 174.700 0.115 0.000 1.052 45 T CA -0.659 61.509 62.100 0.114 0.000 1.009 45 T CB 1.059 69.959 68.868 0.053 0.000 1.241 45 T HN 0.524 nan 8.240 nan 0.000 0.542 46 A N 2.178 125.044 122.820 0.076 0.000 2.304 46 A HA 0.738 5.058 4.320 0.000 0.000 0.323 46 A C -0.310 177.312 177.584 0.065 0.000 1.195 46 A CA -0.636 51.438 52.037 0.061 0.000 0.826 46 A CB 0.212 19.234 19.000 0.037 0.000 1.184 46 A HN 0.833 nan 8.150 nan 0.000 0.496 47 L N 1.527 122.792 121.223 0.070 0.000 2.461 47 L HA 0.298 4.638 4.340 0.000 0.000 0.272 47 L C 0.238 177.132 176.870 0.040 0.000 1.197 47 L CA 0.294 55.187 54.840 0.089 0.000 0.836 47 L CB 0.863 42.984 42.059 0.104 0.000 1.105 47 L HN 0.697 nan 8.230 nan 0.000 0.477 48 T N 2.348 116.934 114.554 0.052 0.000 2.847 48 T HA 0.473 4.823 4.350 0.000 0.000 0.291 48 T C -0.009 174.705 174.700 0.024 0.000 0.998 48 T CA -0.573 61.542 62.100 0.025 0.000 0.967 48 T CB 1.507 70.397 68.868 0.036 0.000 0.954 48 T HN 0.683 nan 8.240 nan 0.000 0.441 49 A N 2.449 125.262 122.820 -0.011 0.000 2.511 49 A HA 0.483 4.803 4.320 0.000 0.000 0.242 49 A C 0.789 178.398 177.584 0.041 0.000 1.069 49 A CA -0.215 51.822 52.037 0.000 0.000 0.763 49 A CB 0.085 19.064 19.000 -0.036 0.000 1.001 49 A HN 0.756 nan 8.150 nan 0.000 0.498 50 S N 3.218 118.959 115.700 0.068 0.000 2.977 50 S HA 0.235 4.705 4.470 0.000 0.000 0.250 50 S C -2.444 172.232 174.600 0.127 0.000 1.005 50 S CA -0.598 57.653 58.200 0.086 0.000 1.081 50 S CB 0.035 63.282 63.200 0.078 0.000 1.018 50 S HN 0.789 nan 8.310 nan 0.000 0.539 51 P HA 0.117 nan 4.420 nan 0.000 0.269 51 P C -0.462 176.975 177.300 0.227 0.000 1.211 51 P CA 0.188 63.452 63.100 0.273 0.000 0.781 51 P CB 0.531 32.411 31.700 0.299 0.000 0.877 52 D N -0.409 120.147 120.400 0.259 0.000 2.398 52 D HA 0.157 4.797 4.640 0.000 0.000 0.247 52 D C 0.209 176.566 176.300 0.095 0.000 1.227 52 D CA 0.221 54.302 54.000 0.134 0.000 0.980 52 D CB -0.027 40.823 40.800 0.085 0.000 1.106 52 D HN 0.256 nan 8.370 nan 0.000 0.493 53 T N 0.470 115.074 114.554 0.083 0.000 2.930 53 T HA 0.019 4.369 4.350 0.000 0.000 0.306 53 T C -0.502 174.286 174.700 0.145 0.000 1.045 53 T CA -0.188 61.972 62.100 0.100 0.000 1.134 53 T CB 0.186 69.091 68.868 0.062 0.000 0.961 53 T HN 0.254 nan 8.240 nan 0.000 0.545 54 W N 5.163 126.440 121.300 -0.037 0.000 2.332 54 W HA 0.290 4.950 4.660 0.000 0.000 0.306 54 W C 0.626 177.121 176.519 -0.041 0.000 1.149 54 W CA -1.929 55.383 57.345 -0.055 0.000 1.271 54 W CB 0.251 29.691 29.460 -0.033 0.000 1.243 54 W HN 0.754 nan 8.180 nan 0.000 0.459 55 D N 3.475 123.794 120.400 -0.134 0.000 2.378 55 D HA -0.172 4.468 4.640 0.000 0.000 0.227 55 D C 0.416 176.337 176.300 -0.632 0.000 1.012 55 D CA 0.952 54.784 54.000 -0.280 0.000 0.905 55 D CB -0.033 40.690 40.800 -0.128 0.000 0.895 55 D HN 0.781 nan 8.370 nan 0.000 0.532 56 E N -0.878 118.382 120.200 -1.566 0.000 4.129 56 E HA -0.196 4.154 4.350 0.000 0.000 0.360 56 E C -0.033 176.046 176.600 -0.869 0.000 0.598 56 E CA 1.305 56.413 56.400 -2.153 0.000 1.308 56 E CB -2.211 26.785 29.700 -1.173 0.000 1.777 56 E HN 0.584 nan 8.360 nan 0.000 0.397 57 T N 0.561 114.924 114.554 -0.318 0.000 2.928 57 T HA 0.231 4.581 4.350 0.000 0.000 0.305 57 T C 0.188 175.035 174.700 0.244 0.000 1.035 57 T CA -0.090 61.997 62.100 -0.022 0.000 1.145 57 T CB 0.815 69.681 68.868 -0.004 0.000 0.963 57 T HN 0.059 nan 8.240 nan 0.000 0.545 58 K N 3.408 123.936 120.400 0.213 0.000 2.171 58 K HA 0.168 4.488 4.320 0.000 0.000 0.274 58 K C 1.321 178.000 176.600 0.132 0.000 1.110 58 K CA -0.400 56.032 56.287 0.242 0.000 0.952 58 K CB 0.511 33.111 32.500 0.167 0.000 1.309 58 K HN 0.577 nan 8.250 nan 0.000 0.414 59 R N 1.017 121.596 120.500 0.133 0.000 2.148 59 R HA -0.031 4.309 4.340 0.000 0.000 0.223 59 R C 1.031 177.348 176.300 0.029 0.000 1.088 59 R CA 0.512 56.654 56.100 0.070 0.000 0.985 59 R CB -0.017 30.323 30.300 0.066 0.000 0.880 59 R HN 0.483 nan 8.270 nan 0.000 0.451 60 A N 1.234 124.063 122.820 0.014 0.000 2.267 60 A HA 0.131 4.452 4.320 0.000 0.000 0.271 60 A C -0.622 176.947 177.584 -0.025 0.000 1.131 60 A CA -0.179 51.841 52.037 -0.028 0.000 0.818 60 A CB 0.390 19.361 19.000 -0.048 0.000 1.118 60 A HN 0.111 nan 8.150 nan 0.000 0.501 61 D N -0.190 120.180 120.400 -0.051 0.000 2.613 61 D HA 0.401 5.041 4.640 0.000 0.000 0.312 61 D C -0.972 175.305 176.300 -0.037 0.000 1.202 61 D CA 0.053 54.045 54.000 -0.013 0.000 0.825 61 D CB 0.089 40.946 40.800 0.095 0.000 1.113 61 D HN 0.397 nan 8.370 nan 0.000 0.502 62 I N 1.271 121.801 120.570 -0.066 0.000 2.325 62 I HA 0.280 4.451 4.170 0.000 0.000 0.291 62 I C 0.172 176.191 176.117 -0.163 0.000 1.019 62 I CA -0.285 60.965 61.300 -0.083 0.000 1.302 62 I CB 1.420 39.394 38.000 -0.043 0.000 1.401 62 I HN 0.093 nan 8.210 nan 0.000 0.485 63 S N 5.350 120.858 115.700 -0.321 0.000 2.501 63 S HA 0.473 4.943 4.470 0.000 0.000 0.301 63 S C -1.014 173.486 174.600 -0.167 0.000 1.096 63 S CA -0.527 57.397 58.200 -0.459 0.000 1.063 63 S CB 1.499 63.976 63.200 -1.205 0.000 1.042 63 S HN 0.430 nan 8.310 nan 0.000 0.494 64 Y N 2.508 122.719 120.300 -0.148 0.000 2.328 64 Y HA 0.389 4.940 4.550 0.000 0.000 0.336 64 Y C -0.126 175.814 175.900 0.068 0.000 0.960 64 Y CA -0.532 57.557 58.100 -0.019 0.000 1.134 64 Y CB 1.062 39.477 38.460 -0.075 0.000 1.166 64 Y HN 0.660 nan 8.280 nan 0.000 0.464 65 Q N 6.389 126.106 119.800 -0.138 0.000 2.241 65 Q HA 0.647 4.987 4.340 0.000 0.000 0.254 65 Q C -1.974 173.767 176.000 -0.431 0.000 0.917 65 Q CA -0.976 54.692 55.803 -0.225 0.000 0.919 65 Q CB 1.003 29.573 28.738 -0.281 0.000 1.237 65 Q HN 0.710 nan 8.270 nan 0.000 0.434 66 L N 1.154 122.069 121.223 -0.514 0.000 2.472 66 L HA 0.499 4.839 4.340 0.000 0.000 0.260 66 L C -1.799 174.642 176.870 -0.714 0.000 0.963 66 L CA -1.069 53.373 54.840 -0.665 0.000 0.829 66 L CB 1.242 42.799 42.059 -0.837 0.000 1.348 66 L HN 0.417 nan 8.230 nan 0.000 0.408 67 L N 4.095 124.779 121.223 -0.898 0.000 2.259 67 L HA 0.355 4.696 4.340 0.000 0.000 0.288 67 L C 1.453 177.774 176.870 -0.915 0.000 1.051 67 L CA -0.116 54.158 54.840 -0.944 0.000 0.824 67 L CB 0.590 41.928 42.059 -1.202 0.000 1.206 67 L HN 0.859 nan 8.230 nan 0.000 0.429 68 L N 3.319 124.191 121.223 -0.586 0.000 2.085 68 L HA -0.330 4.010 4.340 0.000 0.000 0.218 68 L C 2.106 178.782 176.870 -0.325 0.000 1.080 68 L CA 2.000 56.653 54.840 -0.311 0.000 0.776 68 L CB -0.638 41.342 42.059 -0.132 0.000 0.891 68 L HN 0.735 nan 8.230 nan 0.000 0.437 69 Y N -1.755 118.325 120.300 -0.366 0.000 2.616 69 Y HA -0.023 4.527 4.550 0.000 0.000 0.296 69 Y C 2.162 177.579 175.900 -0.805 0.000 1.154 69 Y CA 0.564 58.225 58.100 -0.732 0.000 1.325 69 Y CB -0.784 37.168 38.460 -0.847 0.000 1.007 69 Y HN 0.217 nan 8.280 nan 0.000 0.542 70 S N -2.796 112.531 115.700 -0.622 0.000 2.733 70 S HA 0.165 4.635 4.470 0.000 0.000 0.247 70 S C 0.929 175.495 174.600 -0.056 0.000 1.043 70 S CA -0.520 57.523 58.200 -0.262 0.000 1.066 70 S CB -0.861 62.234 63.200 -0.175 0.000 1.045 70 S HN 0.303 nan 8.310 nan 0.000 0.586 71 F N 3.415 123.191 119.950 -0.290 0.000 2.050 71 F HA 0.647 5.175 4.527 0.000 0.000 0.284 71 F C 0.891 176.803 175.800 0.187 0.000 1.194 71 F CA 0.675 58.640 58.000 -0.059 0.000 1.131 71 F CB -0.567 38.356 39.000 -0.128 0.000 1.009 71 F HN 0.286 nan 8.300 nan 0.000 0.487 72 A N 0.536 123.385 122.820 0.048 0.000 2.335 72 A HA 0.380 4.700 4.320 0.000 0.000 0.304 72 A C -1.566 176.047 177.584 0.049 0.000 1.118 72 A CA -0.564 51.410 52.037 -0.105 0.000 0.757 72 A CB 0.474 19.248 19.000 -0.378 0.000 1.188 72 A HN 0.346 nan 8.150 nan 0.000 0.460 73 D N 2.128 122.551 120.400 0.037 0.000 2.280 73 D HA 0.340 4.980 4.640 0.000 0.000 0.243 73 D C 1.107 177.319 176.300 -0.146 0.000 1.129 73 D CA 0.542 54.539 54.000 -0.004 0.000 0.848 73 D CB 1.573 42.371 40.800 -0.003 0.000 1.107 73 D HN 0.435 nan 8.370 nan 0.000 0.471 74 S N 2.156 117.791 115.700 -0.109 0.000 2.514 74 S HA -0.040 4.430 4.470 0.000 0.000 0.223 74 S C 0.877 175.352 174.600 -0.208 0.000 1.046 74 S CA -0.123 57.935 58.200 -0.236 0.000 0.914 74 S CB 0.117 63.307 63.200 -0.016 0.000 0.807 74 S HN 0.556 nan 8.310 nan 0.000 0.497 75 D N 1.544 121.884 120.400 -0.100 0.000 2.342 75 D HA 0.188 4.828 4.640 0.000 0.000 0.221 75 D C 0.968 177.228 176.300 -0.068 0.000 1.101 75 D CA 0.370 54.330 54.000 -0.068 0.000 0.837 75 D CB -0.567 40.223 40.800 -0.017 0.000 0.938 75 D HN 0.573 nan 8.370 nan 0.000 0.508 76 G N 2.887 111.627 108.800 -0.099 0.000 2.331 76 G HA2 -0.226 3.735 3.960 0.000 0.000 0.254 76 G HA3 -0.226 3.735 3.960 0.000 0.000 0.254 76 G C 0.072 174.961 174.900 -0.019 0.000 0.879 76 G CA 0.500 45.557 45.100 -0.072 0.000 1.287 76 G HN 0.581 nan 8.290 nan 0.000 0.383 77 D N 0.163 120.574 120.400 0.018 0.000 2.619 77 D HA 0.271 4.911 4.640 0.000 0.000 0.300 77 D C 1.364 177.724 176.300 0.099 0.000 1.502 77 D CA 0.429 54.456 54.000 0.047 0.000 0.865 77 D CB -0.357 40.471 40.800 0.046 0.000 1.343 77 D HN 1.746 nan 8.370 nan 0.000 0.447 78 G N 0.649 109.510 108.800 0.102 0.000 2.155 78 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 78 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 78 G C -0.452 174.612 174.900 0.275 0.000 0.983 78 G CA 0.651 45.840 45.100 0.149 0.000 0.676 78 G HN 0.485 nan 8.290 nan 0.000 0.528 79 Y N 0.591 120.950 120.300 0.098 0.000 2.406 79 Y HA 0.555 5.105 4.550 0.000 0.000 0.340 79 Y C 0.806 176.768 175.900 0.104 0.000 0.975 79 Y CA -0.232 57.950 58.100 0.137 0.000 1.056 79 Y CB 1.675 40.204 38.460 0.116 0.000 1.210 79 Y HN 0.357 nan 8.280 nan 0.000 0.448 80 G N 3.957 112.677 108.800 -0.133 0.000 2.544 80 G HA2 0.406 4.366 3.960 0.000 0.000 0.242 80 G HA3 0.406 4.366 3.960 0.000 0.000 0.242 80 G C -0.922 174.013 174.900 0.059 0.000 1.247 80 G CA -0.161 44.915 45.100 -0.039 0.000 0.840 80 G HN 0.698 nan 8.290 nan 0.000 0.578 81 D N 0.434 120.886 120.400 0.088 0.000 2.596 81 D HA 0.129 4.769 4.640 0.000 0.000 0.262 81 D C 1.238 177.601 176.300 0.104 0.000 1.210 81 D CA -0.822 53.246 54.000 0.113 0.000 0.873 81 D CB 1.034 41.905 40.800 0.119 0.000 1.408 81 D HN 0.239 nan 8.370 nan 0.000 0.441 82 L N 0.124 121.413 121.223 0.110 0.000 2.042 82 L HA -0.206 4.134 4.340 0.000 0.000 0.210 82 L C 2.109 179.032 176.870 0.089 0.000 1.076 82 L CA 1.257 56.162 54.840 0.109 0.000 0.749 82 L CB -0.684 41.464 42.059 0.147 0.000 0.893 82 L HN 0.411 nan 8.230 nan 0.000 0.432 83 N N 0.407 119.158 118.700 0.084 0.000 2.223 83 N HA -0.138 4.602 4.740 0.000 0.000 0.185 83 N C 1.869 177.430 175.510 0.085 0.000 1.016 83 N CA 1.544 54.636 53.050 0.070 0.000 0.863 83 N CB -0.406 38.119 38.487 0.063 0.000 0.983 83 N HN 0.414 nan 8.380 nan 0.000 0.429 84 G N 0.900 109.763 108.800 0.106 0.000 2.442 84 G HA2 -0.173 3.787 3.960 0.000 0.000 0.219 84 G HA3 -0.173 3.787 3.960 0.000 0.000 0.219 84 G C 1.702 176.638 174.900 0.060 0.000 1.141 84 G CA 0.614 45.788 45.100 0.122 0.000 0.763 84 G HN 0.201 nan 8.290 nan 0.000 0.554 85 V N 0.700 120.702 119.914 0.148 0.000 2.591 85 V HA -0.104 4.016 4.120 0.000 0.000 0.249 85 V C 3.055 179.206 176.094 0.094 0.000 1.053 85 V CA 2.117 64.548 62.300 0.219 0.000 1.068 85 V CB -0.556 31.360 31.823 0.155 0.000 0.689 85 V HN 0.359 nan 8.190 nan 0.000 0.462 86 T N -0.621 113.957 114.554 0.041 0.000 2.867 86 T HA -0.202 4.148 4.350 0.000 0.000 0.268 86 T C 1.758 176.448 174.700 -0.017 0.000 1.057 86 T CA 1.189 63.292 62.100 0.006 0.000 1.136 86 T CB -0.176 68.693 68.868 0.000 0.000 0.874 86 T HN 0.468 nan 8.240 nan 0.000 0.466 87 Q N -0.139 119.634 119.800 -0.044 0.000 2.403 87 Q HA 0.140 4.480 4.340 0.000 0.000 0.203 87 Q C 1.407 177.242 176.000 -0.276 0.000 0.932 87 Q CA 0.494 56.223 55.803 -0.124 0.000 0.945 87 Q CB 0.391 29.090 28.738 -0.065 0.000 1.045 87 Q HN 0.087 nan 8.270 nan 0.000 0.511 88 K N -0.320 119.957 120.400 -0.206 0.000 2.413 88 K HA 0.194 4.514 4.320 0.000 0.000 0.204 88 K C 1.135 177.792 176.600 0.095 0.000 1.041 88 K CA -0.032 56.138 56.287 -0.194 0.000 1.082 88 K CB 0.710 32.989 32.500 -0.370 0.000 0.871 88 K HN 0.220 nan 8.250 nan 0.000 0.535 89 L N 0.933 122.189 121.223 0.054 0.000 2.042 89 L HA -0.242 4.098 4.340 0.000 0.000 0.210 89 L C 1.311 178.218 176.870 0.062 0.000 1.076 89 L CA 1.472 56.348 54.840 0.060 0.000 0.749 89 L CB -0.285 41.785 42.059 0.018 0.000 0.893 89 L HN 0.108 nan 8.230 nan 0.000 0.432 90 D N -1.108 119.327 120.400 0.059 0.000 2.218 90 D HA -0.233 4.407 4.640 0.000 0.000 0.204 90 D C 1.828 178.201 176.300 0.122 0.000 0.976 90 D CA 1.045 55.086 54.000 0.068 0.000 0.853 90 D CB -0.197 40.633 40.800 0.050 0.000 0.939 90 D HN 0.390 nan 8.370 nan 0.000 0.481 91 Y N 1.068 121.420 120.300 0.085 0.000 2.293 91 Y HA -0.064 4.486 4.550 0.000 0.000 0.291 91 Y C 1.846 177.813 175.900 0.112 0.000 1.137 91 Y CA 1.095 59.298 58.100 0.171 0.000 1.202 91 Y CB -0.262 38.367 38.460 0.282 0.000 0.990 91 Y HN -0.085 nan 8.280 nan 0.000 0.537 92 L N 0.152 121.322 121.223 -0.088 0.000 2.240 92 L HA -0.107 4.233 4.340 0.000 0.000 0.211 92 L C 2.176 178.929 176.870 -0.196 0.000 1.106 92 L CA 1.416 56.084 54.840 -0.288 0.000 0.793 92 L CB -0.502 41.465 42.059 -0.155 0.000 0.927 92 L HN 0.295 nan 8.230 nan 0.000 0.446 93 N N -0.519 118.144 118.700 -0.063 0.000 2.467 93 N HA -0.115 4.626 4.740 0.000 0.000 0.184 93 N C 1.743 177.296 175.510 0.072 0.000 1.106 93 N CA 0.064 53.118 53.050 0.006 0.000 0.892 93 N CB 0.284 38.787 38.487 0.027 0.000 0.969 93 N HN 0.396 nan 8.380 nan 0.000 0.454 94 Q N -0.055 119.780 119.800 0.057 0.000 2.331 94 Q HA 0.110 4.450 4.340 0.000 0.000 0.203 94 Q C 1.519 177.676 176.000 0.261 0.000 0.944 94 Q CA 0.436 56.373 55.803 0.223 0.000 0.892 94 Q CB 0.430 29.360 28.738 0.319 0.000 0.983 94 Q HN 0.398 nan 8.270 nan 0.000 0.482 95 L N -1.089 120.089 121.223 -0.076 0.000 2.567 95 L HA 0.151 4.491 4.340 0.000 0.000 0.225 95 L C 0.960 177.773 176.870 -0.096 0.000 1.119 95 L CA 0.361 55.065 54.840 -0.228 0.000 0.871 95 L CB 0.176 41.959 42.059 -0.461 0.000 1.036 95 L HN 0.396 nan 8.230 nan 0.000 0.459 96 G N 0.934 109.739 108.800 0.009 0.000 2.179 96 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 96 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 96 G C 0.446 175.346 174.900 0.001 0.000 1.010 96 G CA 0.432 45.576 45.100 0.073 0.000 0.736 96 G HN 0.311 nan 8.290 nan 0.000 0.513 97 V N -2.207 117.671 119.914 -0.060 0.000 2.843 97 V HA 0.569 4.689 4.120 0.000 0.000 0.305 97 V C 1.357 177.410 176.094 -0.067 0.000 1.065 97 V CA 0.937 63.192 62.300 -0.074 0.000 1.116 97 V CB 1.568 33.331 31.823 -0.101 0.000 0.968 97 V HN 0.332 nan 8.190 nan 0.000 0.487 98 K N 2.557 122.902 120.400 -0.091 0.000 2.354 98 K HA 0.576 4.896 4.320 0.000 0.000 0.194 98 K C 0.440 176.926 176.600 -0.190 0.000 1.045 98 K CA 0.585 56.813 56.287 -0.097 0.000 1.026 98 K CB 0.536 32.996 32.500 -0.067 0.000 0.866 98 K HN 1.079 nan 8.250 nan 0.000 0.530 99 A N 0.822 123.476 122.820 -0.277 0.000 2.572 99 A HA 0.596 4.916 4.320 0.000 0.000 0.295 99 A C -2.017 175.344 177.584 -0.372 0.000 1.072 99 A CA -0.756 50.982 52.037 -0.498 0.000 0.691 99 A CB 1.420 19.843 19.000 -0.963 0.000 1.291 99 A HN 0.094 nan 8.150 nan 0.000 0.404 100 L N 1.196 122.201 121.223 -0.363 0.000 2.346 100 L HA 0.701 5.041 4.340 0.000 0.000 0.276 100 L C -1.221 175.660 176.870 0.019 0.000 1.006 100 L CA -0.152 54.623 54.840 -0.108 0.000 0.817 100 L CB 1.650 43.664 42.059 -0.074 0.000 1.272 100 L HN 0.779 nan 8.230 nan 0.000 0.421 101 W N 6.945 128.236 121.300 -0.015 0.000 2.296 101 W HA 0.569 5.229 4.660 0.000 0.000 0.316 101 W C -1.703 174.833 176.519 0.028 0.000 1.022 101 W CA -1.468 55.949 57.345 0.119 0.000 1.324 101 W CB 0.366 30.010 29.460 0.307 0.000 1.227 101 W HN 0.299 nan 8.180 nan 0.000 0.409 102 L N 6.050 127.453 121.223 0.300 0.000 2.375 102 L HA 0.392 4.732 4.340 0.000 0.000 0.271 102 L C 1.280 178.157 176.870 0.012 0.000 1.107 102 L CA -0.757 54.096 54.840 0.022 0.000 0.806 102 L CB 1.020 43.114 42.059 0.059 0.000 1.146 102 L HN 0.529 nan 8.230 nan 0.000 0.447 103 S N 1.569 117.156 115.700 -0.188 0.000 2.608 103 S HA 0.284 4.754 4.470 0.000 0.000 0.261 103 S C -2.472 172.060 174.600 -0.113 0.000 1.314 103 S CA -1.277 56.831 58.200 -0.154 0.000 0.992 103 S CB -0.030 63.044 63.200 -0.211 0.000 0.935 103 S HN 0.381 nan 8.310 nan 0.000 0.564 104 P HA -0.003 nan 4.420 nan 0.000 0.260 104 P C 0.518 177.674 177.300 -0.241 0.000 1.172 104 P CA 0.104 63.065 63.100 -0.232 0.000 0.760 104 P CB 0.055 31.532 31.700 -0.372 0.000 0.773 105 I N 0.940 121.247 120.570 -0.438 0.000 3.976 105 I HA 0.203 4.373 4.170 0.000 0.000 0.337 105 I C -0.065 175.808 176.117 -0.407 0.000 1.359 105 I CA 0.027 61.088 61.300 -0.398 0.000 1.098 105 I CB -1.459 36.288 38.000 -0.422 0.000 1.027 105 I HN 0.226 nan 8.210 nan 0.000 0.394 106 H N 1.940 120.925 119.070 -0.142 0.000 2.499 106 H HA 0.570 5.126 4.556 0.000 0.000 0.352 106 H C -2.466 172.799 175.328 -0.105 0.000 1.237 106 H CA -1.900 54.087 56.048 -0.101 0.000 1.343 106 H CB -0.188 29.480 29.762 -0.156 0.000 1.578 106 H HN -0.013 nan 8.280 nan 0.000 0.577 107 P HA 0.017 nan 4.420 nan 0.000 0.268 107 P C -0.731 176.528 177.300 -0.069 0.000 1.204 107 P CA 0.109 63.192 63.100 -0.029 0.000 0.768 107 P CB 0.383 32.050 31.700 -0.054 0.000 0.842 111 Y N 1.848 121.977 120.300 -0.285 0.000 2.256 111 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 111 Y C 1.987 177.642 175.900 -0.409 0.000 1.155 111 Y CA 2.313 60.255 58.100 -0.263 0.000 1.203 111 Y CB -1.038 37.290 38.460 -0.220 0.000 0.980 111 Y HN 0.958 nan 8.280 nan 0.000 0.530 112 H N -0.901 117.348 119.070 -1.368 0.000 2.559 112 H HA 0.253 4.809 4.556 0.000 0.000 0.273 112 H C 1.991 177.150 175.328 -0.282 0.000 1.000 112 H CA 0.040 55.614 56.048 -0.790 0.000 1.195 112 H CB -0.766 28.613 29.762 -0.637 0.000 1.368 112 H HN 0.493 nan 8.280 nan 0.000 0.592 113 G N -0.128 108.558 108.800 -0.190 0.000 2.189 113 G HA2 -0.408 3.552 3.960 0.000 0.000 0.267 113 G HA3 -0.408 3.552 3.960 0.000 0.000 0.267 113 G C 0.504 175.311 174.900 -0.155 0.000 0.975 113 G CA 0.656 45.666 45.100 -0.150 0.000 0.644 113 G HN 0.572 nan 8.290 nan 0.000 0.537 114 Y N 1.549 122.051 120.300 0.336 0.000 2.502 114 Y HA 0.286 4.836 4.550 0.000 0.000 0.295 114 Y C 0.926 176.819 175.900 -0.011 0.000 1.193 114 Y CA 0.635 58.801 58.100 0.110 0.000 1.295 114 Y CB 0.361 38.795 38.460 -0.045 0.000 1.059 114 Y HN 0.415 nan 8.280 nan 0.000 0.514 115 D N -0.733 119.787 120.400 0.201 0.000 2.551 115 D HA 0.225 4.865 4.640 0.000 0.000 0.294 115 D C -0.179 176.146 176.300 0.041 0.000 1.201 115 D CA -0.508 53.612 54.000 0.200 0.000 0.941 115 D CB -0.411 40.710 40.800 0.536 0.000 0.995 115 D HN -0.012 nan 8.370 nan 0.000 0.502 116 V N -1.207 118.652 119.914 -0.091 0.000 2.763 116 V HA 0.205 4.325 4.120 0.000 0.000 0.306 116 V C 0.795 176.769 176.094 -0.200 0.000 1.059 116 V CA 0.116 62.255 62.300 -0.269 0.000 1.138 116 V CB 1.063 32.446 31.823 -0.733 0.000 0.940 116 V HN 0.344 nan 8.190 nan 0.000 0.489 117 T N 1.560 115.956 114.554 -0.263 0.000 2.959 117 T HA 0.193 4.543 4.350 0.000 0.000 0.254 117 T C 0.002 174.300 174.700 -0.669 0.000 1.003 117 T CA 0.883 62.784 62.100 -0.330 0.000 0.950 117 T CB -0.110 68.620 68.868 -0.229 0.000 1.090 117 T HN 0.996 nan 8.240 nan 0.000 0.503 118 D N -0.191 119.900 120.400 -0.515 0.000 2.333 118 D HA 0.129 4.769 4.640 0.000 0.000 0.225 118 D C -0.454 175.688 176.300 -0.264 0.000 1.345 118 D CA -0.427 53.331 54.000 -0.404 0.000 0.971 118 D CB 0.186 40.845 40.800 -0.236 0.000 1.451 118 D HN 0.054 nan 8.370 nan 0.000 0.561 119 Y N 1.135 121.326 120.300 -0.180 0.000 2.574 119 Y HA -0.070 4.480 4.550 0.000 0.000 0.294 119 Y C 2.522 178.594 175.900 0.286 0.000 1.142 119 Y CA 1.527 59.493 58.100 -0.224 0.000 1.314 119 Y CB 0.196 38.599 38.460 -0.095 0.000 0.991 119 Y HN 0.445 nan 8.280 nan 0.000 0.555 120 T N -3.302 111.468 114.554 0.360 0.000 3.044 120 T HA 0.181 4.532 4.350 0.000 0.000 0.250 120 T C 0.610 175.437 174.700 0.211 0.000 1.081 120 T CA -0.087 62.172 62.100 0.265 0.000 1.040 120 T CB 0.171 69.109 68.868 0.117 0.000 0.962 120 T HN 0.030 nan 8.240 nan 0.000 0.506 121 K N 0.285 120.878 120.400 0.321 0.000 2.393 121 K HA 0.741 5.061 4.320 0.000 0.000 0.241 121 K C -1.167 175.670 176.600 0.394 0.000 1.055 121 K CA -1.023 55.413 56.287 0.247 0.000 0.951 121 K CB 1.895 34.463 32.500 0.112 0.000 1.285 121 K HN -0.106 nan 8.250 nan 0.000 0.500 122 V N 1.580 121.623 119.914 0.214 0.000 2.628 122 V HA 0.134 4.254 4.120 0.000 0.000 0.306 122 V C -0.311 175.829 176.094 0.076 0.000 1.045 122 V CA -1.074 61.306 62.300 0.134 0.000 0.905 122 V CB 1.619 33.520 31.823 0.129 0.000 0.997 122 V HN 0.664 nan 8.190 nan 0.000 0.436 123 N N 5.530 124.252 118.700 0.036 0.000 2.434 123 N HA 0.079 4.819 4.740 0.000 0.000 0.268 123 N C -1.729 173.810 175.510 0.049 0.000 1.256 123 N CA -1.168 51.902 53.050 0.034 0.000 0.914 123 N CB 1.630 40.133 38.487 0.028 0.000 1.088 123 N HN 0.301 nan 8.380 nan 0.000 0.478 124 P HA -0.182 nan 4.420 nan 0.000 0.217 124 P C 0.960 178.282 177.300 0.037 0.000 1.148 124 P CA 1.256 64.375 63.100 0.032 0.000 0.828 124 P CB 0.218 31.923 31.700 0.010 0.000 0.783 125 Q N -0.890 118.929 119.800 0.031 0.000 2.472 125 Q HA -0.019 4.321 4.340 0.000 0.000 0.208 125 Q C 1.453 177.542 176.000 0.149 0.000 0.958 125 Q CA 0.621 56.441 55.803 0.028 0.000 0.932 125 Q CB -0.269 28.431 28.738 -0.062 0.000 1.007 125 Q HN 0.275 nan 8.270 nan 0.000 0.508 126 L N -1.373 119.937 121.223 0.144 0.000 2.575 126 L HA 0.414 4.754 4.340 0.000 0.000 0.228 126 L C 0.926 177.876 176.870 0.134 0.000 1.075 126 L CA 0.332 55.273 54.840 0.168 0.000 0.867 126 L CB 0.961 43.101 42.059 0.134 0.000 1.097 126 L HN 0.289 nan 8.230 nan 0.000 0.485 127 G N -0.206 108.661 108.800 0.113 0.000 2.350 127 G HA2 0.189 4.149 3.960 0.000 0.000 0.276 127 G HA3 0.189 4.149 3.960 0.000 0.000 0.276 127 G C -0.977 173.985 174.900 0.103 0.000 1.313 127 G CA -0.012 45.154 45.100 0.110 0.000 0.903 127 G HN -0.027 nan 8.290 nan 0.000 0.490 128 T N -2.447 112.175 114.554 0.114 0.000 2.910 128 T HA 0.657 5.007 4.350 0.000 0.000 0.287 128 T C 0.775 175.565 174.700 0.150 0.000 1.050 128 T CA 0.223 62.387 62.100 0.106 0.000 1.011 128 T CB 2.180 71.097 68.868 0.081 0.000 1.195 128 T HN 0.394 nan 8.240 nan 0.000 0.540 129 E N 0.828 121.106 120.200 0.130 0.000 2.118 129 E HA -0.087 4.263 4.350 0.000 0.000 0.195 129 E C 2.312 179.032 176.600 0.199 0.000 0.992 129 E CA 1.292 57.789 56.400 0.163 0.000 0.804 129 E CB -0.690 29.065 29.700 0.092 0.000 0.741 129 E HN 0.625 nan 8.360 nan 0.000 0.458 130 S N 1.357 117.137 115.700 0.133 0.000 2.356 130 S HA -0.144 4.326 4.470 0.000 0.000 0.223 130 S C 1.530 176.199 174.600 0.115 0.000 1.032 130 S CA 1.240 59.505 58.200 0.108 0.000 1.005 130 S CB -0.226 63.017 63.200 0.072 0.000 0.867 130 S HN 0.244 nan 8.310 nan 0.000 0.449 131 D N 0.490 120.966 120.400 0.126 0.000 2.123 131 D HA -0.108 4.532 4.640 0.000 0.000 0.196 131 D C 1.617 177.997 176.300 0.134 0.000 0.992 131 D CA 0.927 54.996 54.000 0.114 0.000 0.833 131 D CB -0.316 40.556 40.800 0.120 0.000 0.954 131 D HN 0.392 nan 8.370 nan 0.000 0.455 132 F N 2.086 122.084 119.950 0.080 0.000 2.113 132 F HA -0.150 4.377 4.527 0.000 0.000 0.297 132 F C 1.837 177.688 175.800 0.085 0.000 1.103 132 F CA 1.273 59.334 58.000 0.101 0.000 1.248 132 F CB -0.031 39.075 39.000 0.178 0.000 0.999 132 F HN -0.205 nan 8.300 nan 0.000 0.475 133 D N -0.009 120.465 120.400 0.124 0.000 2.218 133 D HA -0.187 4.453 4.640 0.000 0.000 0.204 133 D C 2.326 178.567 176.300 -0.099 0.000 0.976 133 D CA 0.879 54.885 54.000 0.009 0.000 0.853 133 D CB -0.357 40.507 40.800 0.107 0.000 0.939 133 D HN 0.359 nan 8.370 nan 0.000 0.481 134 R N 0.232 120.691 120.500 -0.068 0.000 2.062 134 R HA -0.090 4.250 4.340 0.000 0.000 0.226 134 R C 2.339 178.560 176.300 -0.132 0.000 1.125 134 R CA 0.376 56.435 56.100 -0.069 0.000 0.966 134 R CB -0.380 29.906 30.300 -0.024 0.000 0.861 134 R HN 0.068 nan 8.270 nan 0.000 0.433 135 L N 1.070 122.189 121.223 -0.173 0.000 1.997 135 L HA -0.218 4.122 4.340 0.000 0.000 0.216 135 L C 2.129 178.824 176.870 -0.291 0.000 1.074 135 L CA 1.789 56.503 54.840 -0.211 0.000 0.763 135 L CB -0.780 41.129 42.059 -0.250 0.000 0.890 135 L HN 0.000 nan 8.230 nan 0.000 0.434 136 V N -0.578 119.058 119.914 -0.463 0.000 2.252 136 V HA -0.377 3.743 4.120 0.000 0.000 0.249 136 V C 2.476 178.286 176.094 -0.473 0.000 1.056 136 V CA 2.413 64.398 62.300 -0.526 0.000 1.022 136 V CB -1.235 30.275 31.823 -0.521 0.000 0.641 136 V HN 0.614 nan 8.190 nan 0.000 0.445 137 T N -0.363 114.020 114.554 -0.286 0.000 2.580 137 T HA -0.219 4.131 4.350 0.000 0.000 0.265 137 T C 1.882 176.531 174.700 -0.084 0.000 1.063 137 T CA 1.750 63.761 62.100 -0.150 0.000 1.170 137 T CB -0.385 68.438 68.868 -0.076 0.000 0.863 137 T HN 0.485 nan 8.240 nan 0.000 0.418 138 E N 1.118 121.272 120.200 -0.076 0.000 2.130 138 E HA -0.139 4.212 4.350 0.000 0.000 0.196 138 E C 2.454 179.040 176.600 -0.024 0.000 0.998 138 E CA 1.234 57.611 56.400 -0.038 0.000 0.806 138 E CB -0.500 29.177 29.700 -0.038 0.000 0.738 138 E HN 0.539 nan 8.360 nan 0.000 0.459 139 A N 0.918 123.705 122.820 -0.054 0.000 1.855 139 A HA -0.182 4.138 4.320 0.000 0.000 0.215 139 A C 1.943 179.589 177.584 0.103 0.000 1.191 139 A CA 1.508 53.541 52.037 -0.006 0.000 0.613 139 A CB -0.929 18.044 19.000 -0.044 0.000 0.829 139 A HN 0.355 nan 8.150 nan 0.000 0.442 140 H N -0.426 118.632 119.070 -0.020 0.000 2.353 140 H HA -0.118 4.438 4.556 0.000 0.000 0.300 140 H C 1.966 177.294 175.328 0.000 0.000 1.090 140 H CA 0.857 56.906 56.048 0.001 0.000 1.327 140 H CB 0.014 29.792 29.762 0.026 0.000 1.383 140 H HN 0.421 nan 8.280 nan 0.000 0.508 141 N N 1.179 119.954 118.700 0.125 0.000 2.094 141 N HA -0.148 4.592 4.740 0.000 0.000 0.191 141 N C 1.201 176.733 175.510 0.036 0.000 1.023 141 N CA 1.186 54.272 53.050 0.061 0.000 0.857 141 N CB -0.199 38.307 38.487 0.032 0.000 1.013 141 N HN 0.396 nan 8.380 nan 0.000 0.426 142 R N 0.218 120.738 120.500 0.034 0.000 2.449 142 R HA 0.213 4.553 4.340 0.000 0.000 0.262 142 R C 0.498 176.807 176.300 0.015 0.000 1.006 142 R CA 0.205 56.315 56.100 0.016 0.000 1.104 142 R CB -0.113 30.193 30.300 0.011 0.000 1.206 142 R HN 0.116 nan 8.270 nan 0.000 0.538 143 G N 2.015 110.829 108.800 0.023 0.000 2.359 143 G HA2 -0.260 3.700 3.960 0.000 0.000 0.298 143 G HA3 -0.260 3.700 3.960 0.000 0.000 0.298 143 G C -0.124 174.774 174.900 -0.003 0.000 1.030 143 G CA 0.013 45.117 45.100 0.006 0.000 1.149 143 G HN 0.355 nan 8.290 nan 0.000 0.512 144 I N -0.045 120.534 120.570 0.015 0.000 2.497 144 I HA 0.271 4.442 4.170 0.000 0.000 0.284 144 I C 0.499 176.623 176.117 0.012 0.000 1.060 144 I CA -0.918 60.371 61.300 -0.018 0.000 1.071 144 I CB 1.602 39.588 38.000 -0.023 0.000 1.216 144 I HN 0.041 nan 8.210 nan 0.000 0.442 145 K N 5.567 125.908 120.400 -0.098 0.000 2.180 145 K HA 0.552 4.872 4.320 0.000 0.000 0.251 145 K C -0.611 175.893 176.600 -0.161 0.000 1.014 145 K CA -0.167 56.065 56.287 -0.093 0.000 0.913 145 K CB 1.259 33.647 32.500 -0.186 0.000 1.008 145 K HN 0.459 nan 8.250 nan 0.000 0.490 146 I N 2.438 123.008 120.570 0.001 0.000 2.466 146 I HA 0.223 4.393 4.170 0.000 0.000 0.289 146 I C -1.234 175.009 176.117 0.211 0.000 1.026 146 I CA -0.928 60.378 61.300 0.010 0.000 1.078 146 I CB 1.024 39.071 38.000 0.078 0.000 1.249 146 I HN 0.389 nan 8.210 nan 0.000 0.429 147 Y N 6.056 126.411 120.300 0.091 0.000 2.409 147 Y HA 0.580 5.130 4.550 0.000 0.000 0.339 147 Y C -0.113 175.888 175.900 0.169 0.000 1.033 147 Y CA -1.412 56.739 58.100 0.084 0.000 1.094 147 Y CB 1.370 39.852 38.460 0.036 0.000 1.210 147 Y HN 0.268 nan 8.280 nan 0.000 0.456 148 L N 2.888 124.288 121.223 0.295 0.000 2.325 148 L HA 0.342 4.682 4.340 0.000 0.000 0.278 148 L C -0.091 176.928 176.870 0.248 0.000 1.023 148 L CA -0.917 54.049 54.840 0.210 0.000 0.811 148 L CB 1.467 43.547 42.059 0.035 0.000 1.249 148 L HN 0.548 nan 8.230 nan 0.000 0.431 149 D N 1.967 122.542 120.400 0.292 0.000 2.339 149 D HA 0.039 4.679 4.640 0.000 0.000 0.256 149 D C -1.260 175.247 176.300 0.344 0.000 1.214 149 D CA 0.181 54.391 54.000 0.349 0.000 0.877 149 D CB 0.493 41.530 40.800 0.395 0.000 1.111 149 D HN 0.186 nan 8.370 nan 0.000 0.478 150 Y N 4.270 124.684 120.300 0.190 0.000 2.402 150 Y HA 0.235 4.785 4.550 0.000 0.000 0.332 150 Y C -0.087 175.934 175.900 0.201 0.000 0.960 150 Y CA -0.667 57.564 58.100 0.217 0.000 1.228 150 Y CB 0.674 39.270 38.460 0.226 0.000 1.120 150 Y HN 0.083 nan 8.280 nan 0.000 0.491 154 H N -2.105 116.987 119.070 0.037 0.000 2.932 154 H HA 0.650 5.206 4.556 0.000 0.000 0.307 154 H C -0.818 174.541 175.328 0.052 0.000 1.391 154 H CA -0.339 55.731 56.048 0.038 0.000 1.130 154 H CB 0.477 30.254 29.762 0.025 0.000 1.836 154 H HN 0.052 nan 8.280 nan 0.000 0.522 155 T N -1.629 113.136 114.554 0.351 0.000 2.910 155 T HA 0.727 5.077 4.350 0.000 0.000 0.287 155 T C 0.566 175.366 174.700 0.166 0.000 1.050 155 T CA -0.508 61.734 62.100 0.236 0.000 1.011 155 T CB 1.563 70.547 68.868 0.193 0.000 1.195 155 T HN 1.059 nan 8.240 nan 0.000 0.540 156 G N -0.060 108.809 108.800 0.115 0.000 2.572 156 G HA2 0.419 4.379 3.960 0.000 0.000 0.261 156 G HA3 0.419 4.379 3.960 0.000 0.000 0.261 156 G C 1.053 175.918 174.900 -0.058 0.000 1.197 156 G CA -0.099 45.065 45.100 0.107 0.000 0.870 156 G HN 1.017 nan 8.290 nan 0.000 0.548 157 T N -1.682 112.737 114.554 -0.225 0.000 3.085 157 T HA 0.129 4.479 4.350 0.000 0.000 0.263 157 T C 1.967 176.615 174.700 -0.086 0.000 1.127 157 T CA 1.015 62.824 62.100 -0.485 0.000 1.103 157 T CB 0.187 68.678 68.868 -0.628 0.000 0.921 157 T HN 0.601 nan 8.240 nan 0.000 0.510 158 A N 0.624 123.395 122.820 -0.083 0.000 2.251 158 A HA 0.218 4.538 4.320 0.000 0.000 0.209 158 A C 0.719 178.305 177.584 0.002 0.000 1.187 158 A CA -0.295 51.707 52.037 -0.058 0.000 0.823 158 A CB -0.884 18.038 19.000 -0.130 0.000 0.846 158 A HN 0.766 nan 8.150 nan 0.000 0.486 159 H N 0.771 119.809 119.070 -0.053 0.000 2.767 159 H HA 0.192 4.749 4.556 0.000 0.000 0.316 159 H C -1.296 174.012 175.328 -0.033 0.000 1.059 159 H CA -1.610 54.387 56.048 -0.086 0.000 1.461 159 H CB 1.203 30.906 29.762 -0.098 0.000 1.475 159 H HN 0.032 nan 8.280 nan 0.000 0.531 160 P HA -0.282 nan 4.420 nan 0.000 0.218 160 P C 0.884 178.284 177.300 0.168 0.000 1.150 160 P CA 1.394 64.523 63.100 0.049 0.000 0.841 160 P CB 0.058 31.707 31.700 -0.085 0.000 0.784 161 W N -0.796 120.674 121.300 0.283 0.000 2.358 161 W HA -0.071 4.590 4.660 0.000 0.000 0.303 161 W C 2.459 179.030 176.519 0.088 0.000 1.208 161 W CA 0.285 57.594 57.345 -0.060 0.000 1.274 161 W CB -2.024 27.499 29.460 0.105 0.000 1.138 161 W HN -0.061 nan 8.180 nan 0.000 0.515 162 F N 1.342 121.422 119.950 0.216 0.000 2.206 162 F HA -0.156 4.371 4.527 0.000 0.000 0.298 162 F C 2.286 178.007 175.800 -0.132 0.000 1.090 162 F CA 2.030 59.892 58.000 -0.229 0.000 1.323 162 F CB -0.685 38.010 39.000 -0.509 0.000 1.028 162 F HN -0.305 nan 8.300 nan 0.000 0.492 163 T N 0.307 114.805 114.554 -0.093 0.000 2.720 163 T HA -0.171 4.179 4.350 0.000 0.000 0.268 163 T C 1.785 176.348 174.700 -0.228 0.000 1.037 163 T CA 1.696 63.686 62.100 -0.183 0.000 1.144 163 T CB -0.168 68.653 68.868 -0.077 0.000 0.864 163 T HN 0.244 nan 8.240 nan 0.000 0.444 164 E N 1.056 121.154 120.200 -0.170 0.000 2.033 164 E HA 0.090 4.441 4.350 0.000 0.000 0.189 164 E C 2.660 179.192 176.600 -0.114 0.000 0.979 164 E CA 1.031 57.349 56.400 -0.138 0.000 0.802 164 E CB -0.709 28.880 29.700 -0.185 0.000 0.763 164 E HN 0.461 nan 8.360 nan 0.000 0.449 165 A N 1.662 124.453 122.820 -0.048 0.000 1.948 165 A HA -0.203 4.117 4.320 0.000 0.000 0.220 165 A C 2.357 179.784 177.584 -0.261 0.000 1.177 165 A CA 2.502 54.579 52.037 0.067 0.000 0.636 165 A CB -0.592 18.683 19.000 0.459 0.000 0.815 165 A HN 0.324 nan 8.150 nan 0.000 0.449 166 S N -0.276 115.110 115.700 -0.523 0.000 2.528 166 S HA -0.043 4.427 4.470 0.000 0.000 0.219 166 S C 1.870 176.189 174.600 -0.468 0.000 0.985 166 S CA 1.056 58.821 58.200 -0.725 0.000 0.914 166 S CB -0.510 62.130 63.200 -0.932 0.000 0.776 166 S HN 0.854 nan 8.310 nan 0.000 0.526 167 S N 0.895 116.397 115.700 -0.329 0.000 2.387 167 S HA 0.125 4.595 4.470 0.000 0.000 0.226 167 S C 0.809 175.305 174.600 -0.174 0.000 1.026 167 S CA 0.539 58.612 58.200 -0.211 0.000 0.972 167 S CB -0.423 62.687 63.200 -0.150 0.000 0.814 167 S HN 0.569 nan 8.310 nan 0.000 0.477 168 S N -0.109 115.485 115.700 -0.177 0.000 2.537 168 S HA 0.482 4.952 4.470 0.000 0.000 0.270 168 S C 0.503 175.019 174.600 -0.140 0.000 1.142 168 S CA -0.069 58.053 58.200 -0.130 0.000 0.870 168 S CB 1.538 64.694 63.200 -0.073 0.000 1.112 168 S HN 0.447 nan 8.310 nan 0.000 0.466 169 S N 2.047 117.680 115.700 -0.111 0.000 2.555 169 S HA 0.117 4.587 4.470 0.000 0.000 0.230 169 S C 0.852 175.439 174.600 -0.022 0.000 0.978 169 S CA 0.378 58.532 58.200 -0.077 0.000 0.934 169 S CB -0.156 63.018 63.200 -0.043 0.000 0.766 169 S HN 0.678 nan 8.310 nan 0.000 0.533 170 E N 1.458 121.643 120.200 -0.024 0.000 2.474 170 E HA 0.241 4.591 4.350 0.000 0.000 0.195 170 E C 0.461 177.064 176.600 0.006 0.000 1.039 170 E CA -0.063 56.335 56.400 -0.003 0.000 0.881 170 E CB 0.465 30.160 29.700 -0.007 0.000 0.970 170 E HN 0.503 nan 8.360 nan 0.000 0.486 171 S N 1.270 116.973 115.700 0.005 0.000 2.573 171 S HA 0.039 4.509 4.470 0.000 0.000 0.277 171 S C -1.674 172.951 174.600 0.042 0.000 1.346 171 S CA -1.061 57.161 58.200 0.036 0.000 1.034 171 S CB 0.964 64.193 63.200 0.049 0.000 0.879 171 S HN -0.129 nan 8.310 nan 0.000 0.528 172 P HA 0.065 nan 4.420 nan 0.000 0.222 172 P C 0.241 177.429 177.300 -0.186 0.000 1.153 172 P CA 0.956 64.000 63.100 -0.094 0.000 0.798 172 P CB 0.021 31.615 31.700 -0.177 0.000 0.796 173 Y N -0.885 119.319 120.300 -0.160 0.000 2.544 173 Y HA 0.011 4.561 4.550 0.000 0.000 0.286 173 Y C 2.438 178.310 175.900 -0.048 0.000 1.141 173 Y CA 0.219 58.058 58.100 -0.435 0.000 1.299 173 Y CB -0.371 37.787 38.460 -0.503 0.000 1.030 173 Y HN -0.237 nan 8.280 nan 0.000 0.543 174 R N 1.408 122.032 120.500 0.205 0.000 2.153 174 R HA -0.202 4.138 4.340 0.000 0.000 0.252 174 R C 1.083 177.643 176.300 0.433 0.000 1.158 174 R CA 1.959 58.247 56.100 0.314 0.000 0.975 174 R CB -0.644 29.762 30.300 0.176 0.000 0.871 174 R HN 0.294 nan 8.270 nan 0.000 0.450 175 N N -0.501 118.395 118.700 0.327 0.000 2.383 175 N HA -0.055 4.685 4.740 0.000 0.000 0.192 175 N C 0.553 176.201 175.510 0.231 0.000 1.141 175 N CA 0.347 53.559 53.050 0.269 0.000 0.851 175 N CB 0.107 38.694 38.487 0.167 0.000 0.976 175 N HN 0.440 nan 8.380 nan 0.000 0.465 176 Y N -0.594 119.703 120.300 -0.005 0.000 2.457 176 Y HA -0.051 4.499 4.550 0.000 0.000 0.292 176 Y C 0.411 175.979 175.900 -0.554 0.000 1.125 176 Y CA 0.464 58.375 58.100 -0.315 0.000 1.254 176 Y CB 0.252 38.500 38.460 -0.353 0.000 1.012 176 Y HN 0.000 nan 8.280 nan 0.000 0.555 177 Y N -1.884 118.487 120.300 0.119 0.000 2.753 177 Y HA 0.402 4.952 4.550 0.000 0.000 0.324 177 Y C 0.053 175.832 175.900 -0.202 0.000 1.147 177 Y CA -1.585 56.445 58.100 -0.117 0.000 1.173 177 Y CB 1.104 39.407 38.460 -0.263 0.000 1.361 177 Y HN -0.498 nan 8.280 nan 0.000 0.545 178 S N 1.407 117.060 115.700 -0.077 0.000 2.528 178 S HA 0.500 4.970 4.470 0.000 0.000 0.303 178 S C -1.412 173.268 174.600 0.133 0.000 1.123 178 S CA -0.525 57.714 58.200 0.065 0.000 1.138 178 S CB -0.626 62.670 63.200 0.160 0.000 0.984 178 S HN 0.294 nan 8.310 nan 0.000 0.474 179 F N 1.546 121.788 119.950 0.486 0.000 2.470 179 F HA 0.757 5.285 4.527 0.000 0.000 0.329 179 F C 0.803 176.878 175.800 0.458 0.000 1.072 179 F CA -0.656 57.652 58.000 0.514 0.000 0.989 179 F CB 1.805 41.017 39.000 0.353 0.000 1.193 179 F HN 0.413 nan 8.300 nan 0.000 0.481 180 S N 0.719 116.815 115.700 0.661 0.000 2.548 180 S HA 0.266 4.736 4.470 0.000 0.000 0.278 180 S C 0.098 174.891 174.600 0.322 0.000 1.150 180 S CA -0.668 57.742 58.200 0.350 0.000 0.907 180 S CB 1.128 64.382 63.200 0.089 0.000 1.108 180 S HN 0.606 nan 8.310 nan 0.000 0.459 181 E N 1.759 122.083 120.200 0.206 0.000 2.216 181 E HA 0.063 4.413 4.350 0.000 0.000 0.192 181 E C -0.147 176.547 176.600 0.156 0.000 0.988 181 E CA 0.724 57.246 56.400 0.203 0.000 0.834 181 E CB 0.065 29.838 29.700 0.122 0.000 0.772 181 E HN 0.642 nan 8.360 nan 0.000 0.479 182 D N -0.860 119.538 120.400 -0.003 0.000 2.337 182 D HA 0.162 4.802 4.640 0.000 0.000 0.238 182 D C -2.279 173.812 176.300 -0.349 0.000 1.331 182 D CA -1.867 52.032 54.000 -0.170 0.000 0.967 182 D CB 1.466 42.190 40.800 -0.128 0.000 1.382 182 D HN -0.294 nan 8.370 nan 0.000 0.549 183 P HA -0.183 nan 4.420 nan 0.000 0.212 183 P C 1.382 178.266 177.300 -0.693 0.000 1.178 183 P CA 1.204 63.764 63.100 -0.900 0.000 0.915 183 P CB 0.307 31.062 31.700 -1.576 0.000 0.788 184 K N -0.764 119.005 120.400 -1.052 0.000 2.049 184 K HA -0.266 4.054 4.320 0.000 0.000 0.219 184 K C 2.139 178.430 176.600 -0.516 0.000 1.056 184 K CA 3.030 58.631 56.287 -1.144 0.000 0.946 184 K CB -0.875 30.832 32.500 -1.322 0.000 0.723 184 K HN 0.302 nan 8.250 nan 0.000 0.453 185 T N -1.370 112.952 114.554 -0.387 0.000 2.732 185 T HA -0.118 4.232 4.350 0.000 0.000 0.261 185 T C 1.605 176.204 174.700 -0.169 0.000 1.040 185 T CA 1.387 63.351 62.100 -0.226 0.000 1.145 185 T CB -0.466 68.301 68.868 -0.168 0.000 0.866 185 T HN 0.138 nan 8.240 nan 0.000 0.427 186 D N 1.403 121.699 120.400 -0.174 0.000 2.149 186 D HA -0.092 4.548 4.640 0.000 0.000 0.194 186 D C 2.122 178.373 176.300 -0.081 0.000 1.001 186 D CA 0.937 54.874 54.000 -0.105 0.000 0.849 186 D CB -0.247 40.493 40.800 -0.100 0.000 0.939 186 D HN 0.339 nan 8.370 nan 0.000 0.449 187 I N 1.155 121.653 120.570 -0.121 0.000 2.090 187 I HA -0.221 3.949 4.170 0.000 0.000 0.236 187 I C 2.498 178.594 176.117 -0.035 0.000 1.064 187 I CA 1.001 62.267 61.300 -0.057 0.000 1.324 187 I CB -1.541 36.430 38.000 -0.048 0.000 1.044 187 I HN -0.094 nan 8.210 nan 0.000 0.399 188 A N 0.423 123.207 122.820 -0.060 0.000 2.186 188 A HA 0.007 4.328 4.320 0.000 0.000 0.219 188 A C 2.031 179.598 177.584 -0.028 0.000 1.159 188 A CA 1.583 53.597 52.037 -0.038 0.000 0.680 188 A CB -0.648 18.317 19.000 -0.059 0.000 0.787 188 A HN 0.477 nan 8.150 nan 0.000 0.467 189 A N -1.249 121.551 122.820 -0.033 0.000 2.460 189 A HA 0.475 4.795 4.320 0.000 0.000 0.258 189 A C 1.421 179.006 177.584 0.001 0.000 1.300 189 A CA 0.664 52.690 52.037 -0.018 0.000 0.913 189 A CB -1.054 17.930 19.000 -0.027 0.000 1.031 189 A HN 1.707 nan 8.150 nan 0.000 0.512 190 G N 0.367 109.173 108.800 0.010 0.000 2.412 190 G HA2 -0.313 3.647 3.960 0.000 0.000 0.297 190 G HA3 -0.313 3.647 3.960 0.000 0.000 0.297 190 G C 0.672 175.595 174.900 0.037 0.000 0.965 190 G CA 1.092 46.210 45.100 0.030 0.000 1.134 190 G HN 0.510 nan 8.290 nan 0.000 0.511 191 K N -0.696 119.725 120.400 0.034 0.000 2.355 191 K HA 0.402 4.722 4.320 0.000 0.000 0.198 191 K C 0.881 177.527 176.600 0.075 0.000 1.039 191 K CA 0.084 56.399 56.287 0.047 0.000 1.075 191 K CB 0.322 32.842 32.500 0.032 0.000 0.870 191 K HN 0.465 nan 8.250 nan 0.000 0.540 192 I N 1.864 122.482 120.570 0.081 0.000 2.460 192 I HA 0.309 4.479 4.170 0.000 0.000 0.277 192 I C 0.127 176.304 176.117 0.101 0.000 1.057 192 I CA -1.027 60.341 61.300 0.113 0.000 1.179 192 I CB 1.075 39.166 38.000 0.152 0.000 1.329 192 I HN 0.054 nan 8.210 nan 0.000 0.478 196 T N -1.123 113.508 114.554 0.129 0.000 3.326 196 T HA 0.182 4.532 4.350 0.000 0.000 0.302 196 T C 0.454 175.210 174.700 0.092 0.000 0.908 196 T CA -0.179 61.980 62.100 0.098 0.000 0.933 196 T CB 0.302 69.229 68.868 0.099 0.000 1.194 196 T HN 0.358 nan 8.240 nan 0.000 0.585 197 Q N 0.955 120.823 119.800 0.113 0.000 2.233 197 Q HA 0.424 4.764 4.340 0.000 0.000 0.340 197 Q C -0.303 175.756 176.000 0.099 0.000 0.899 197 Q CA 0.081 55.940 55.803 0.093 0.000 1.139 197 Q CB 0.856 29.648 28.738 0.090 0.000 1.273 197 Q HN 0.702 nan 8.270 nan 0.000 0.431 198 E N -0.877 119.382 120.200 0.098 0.000 2.767 198 E HA 0.238 4.588 4.350 0.000 0.000 0.192 198 E C 0.646 177.290 176.600 0.075 0.000 0.938 198 E CA 0.189 56.649 56.400 0.100 0.000 1.312 198 E CB 1.023 30.816 29.700 0.156 0.000 1.072 198 E HN 0.415 nan 8.360 nan 0.000 0.511 199 G N 1.945 110.780 108.800 0.057 0.000 2.596 199 G HA2 -0.460 3.500 3.960 0.000 0.000 0.304 199 G HA3 -0.460 3.500 3.960 0.000 0.000 0.304 199 G C 1.081 176.002 174.900 0.035 0.000 1.189 199 G CA 0.652 45.775 45.100 0.038 0.000 0.986 199 G HN 0.473 nan 8.290 nan 0.000 0.548 200 A N -0.559 122.278 122.820 0.029 0.000 1.956 200 A HA 0.644 4.964 4.320 0.000 0.000 0.212 200 A C 2.768 180.391 177.584 0.066 0.000 1.188 200 A CA 2.091 54.142 52.037 0.024 0.000 0.675 200 A CB -0.675 18.325 19.000 -0.001 0.000 0.845 200 A HN 2.241 nan 8.150 nan 0.000 0.455 201 A N -0.055 122.807 122.820 0.069 0.000 2.272 201 A HA 0.143 4.463 4.320 0.000 0.000 0.213 201 A C 1.991 179.646 177.584 0.118 0.000 1.183 201 A CA 1.415 53.504 52.037 0.087 0.000 0.719 201 A CB -1.072 17.969 19.000 0.068 0.000 0.771 201 A HN 0.694 nan 8.150 nan 0.000 0.484 202 G N -1.901 106.971 108.800 0.120 0.000 2.598 202 G HA2 0.025 3.985 3.960 0.000 0.000 0.215 202 G HA3 0.025 3.985 3.960 0.000 0.000 0.215 202 G C 0.457 175.387 174.900 0.051 0.000 1.131 202 G CA 0.443 45.619 45.100 0.127 0.000 0.785 202 G HN 0.559 nan 8.290 nan 0.000 0.539 203 Y N 1.401 121.678 120.300 -0.039 0.000 2.316 203 Y HA 0.527 5.077 4.550 0.000 0.000 0.331 203 Y C -0.626 175.270 175.900 -0.006 0.000 1.083 203 Y CA -1.594 56.470 58.100 -0.061 0.000 1.206 203 Y CB 0.934 39.315 38.460 -0.133 0.000 1.195 203 Y HN 0.012 nan 8.280 nan 0.000 0.497 204 N N 4.455 122.714 118.700 -0.734 0.000 2.519 204 N HA 0.285 5.026 4.740 0.000 0.000 0.286 204 N C -0.016 175.017 175.510 -0.795 0.000 1.079 204 N CA 0.279 52.966 53.050 -0.605 0.000 0.878 204 N CB 1.763 40.114 38.487 -0.227 0.000 1.375 204 N HN 0.875 nan 8.380 nan 0.000 0.514 205 A N 3.194 125.463 122.820 -0.919 0.000 1.978 205 A HA -0.075 4.245 4.320 0.000 0.000 0.220 205 A C 1.844 179.260 177.584 -0.281 0.000 1.170 205 A CA 1.969 53.708 52.037 -0.495 0.000 0.636 205 A CB -0.481 18.414 19.000 -0.176 0.000 0.810 205 A HN 0.721 nan 8.150 nan 0.000 0.448 206 A N -0.516 122.138 122.820 -0.275 0.000 2.216 206 A HA -0.013 4.307 4.320 0.000 0.000 0.214 206 A C 1.405 178.776 177.584 -0.354 0.000 1.160 206 A CA 1.102 52.971 52.037 -0.281 0.000 0.725 206 A CB -0.320 18.569 19.000 -0.185 0.000 0.784 206 A HN 0.648 nan 8.150 nan 0.000 0.472 207 E N -2.086 117.955 120.200 -0.266 0.000 2.499 207 E HA 0.111 4.461 4.350 0.000 0.000 0.199 207 E C -1.346 174.980 176.600 -0.457 0.000 1.016 207 E CA -0.319 55.928 56.400 -0.255 0.000 0.933 207 E CB 0.258 29.899 29.700 -0.098 0.000 1.050 207 E HN 0.707 nan 8.360 nan 0.000 0.462 208 W N 0.391 121.413 121.300 -0.463 0.000 2.715 208 W HA 0.436 5.096 4.660 0.000 0.000 0.331 208 W C -0.729 175.483 176.519 -0.512 0.000 1.031 208 W CA -0.595 56.567 57.345 -0.305 0.000 1.237 208 W CB 0.853 30.213 29.460 -0.165 0.000 1.378 208 W HN -0.137 nan 8.180 nan 0.000 0.454 209 F N 1.693 121.576 119.950 -0.112 0.000 2.546 209 F HA 0.406 4.934 4.527 0.000 0.000 0.320 209 F C 0.489 176.326 175.800 0.062 0.000 1.076 209 F CA -1.423 56.510 58.000 -0.111 0.000 0.928 209 F CB 1.674 40.400 39.000 -0.457 0.000 1.189 209 F HN 0.252 nan 8.300 nan 0.000 0.465 210 Q N 0.582 120.572 119.800 0.315 0.000 2.314 210 Q HA 0.330 4.670 4.340 0.000 0.000 0.258 210 Q C 0.215 176.424 176.000 0.348 0.000 0.954 210 Q CA -0.532 55.316 55.803 0.074 0.000 0.890 210 Q CB 1.579 30.224 28.738 -0.155 0.000 1.210 210 Q HN 0.582 nan 8.270 nan 0.000 0.410 211 V N 1.851 121.992 119.914 0.378 0.000 2.295 211 V HA -0.192 3.928 4.120 0.000 0.000 0.246 211 V C 0.895 177.097 176.094 0.179 0.000 1.049 211 V CA 2.008 64.536 62.300 0.380 0.000 1.024 211 V CB -0.736 31.219 31.823 0.221 0.000 0.648 211 V HN 1.059 nan 8.190 nan 0.000 0.447 212 S N -2.463 113.289 115.700 0.086 0.000 2.671 212 S HA 0.257 4.727 4.470 0.000 0.000 0.270 212 S C -0.545 174.065 174.600 0.017 0.000 1.166 212 S CA -0.348 57.880 58.200 0.046 0.000 0.868 212 S CB 1.188 64.397 63.200 0.015 0.000 1.190 212 S HN 0.120 nan 8.310 nan 0.000 0.494 213 D N 0.786 121.199 120.400 0.021 0.000 2.349 213 D HA 0.195 4.836 4.640 0.000 0.000 0.214 213 D C 0.397 176.716 176.300 0.030 0.000 1.063 213 D CA 0.157 54.172 54.000 0.025 0.000 0.847 213 D CB 0.159 40.981 40.800 0.037 0.000 0.933 213 D HN 0.635 nan 8.370 nan 0.000 0.513 214 E N 1.244 121.455 120.200 0.018 0.000 2.415 214 E HA 0.136 4.487 4.350 0.000 0.000 0.262 214 E C -0.080 176.536 176.600 0.025 0.000 1.038 214 E CA 0.247 56.659 56.400 0.020 0.000 0.921 214 E CB 0.598 30.296 29.700 -0.004 0.000 0.950 214 E HN 0.058 nan 8.360 nan 0.000 0.438 215 T N -0.013 114.566 114.554 0.041 0.000 2.816 215 T HA 0.666 5.016 4.350 0.000 0.000 0.299 215 T C -0.597 174.129 174.700 0.044 0.000 1.230 215 T CA -0.605 61.524 62.100 0.048 0.000 1.007 215 T CB 1.120 70.035 68.868 0.079 0.000 1.289 215 T HN 0.567 nan 8.240 nan 0.000 0.508 216 A N 0.735 123.579 122.820 0.039 0.000 2.351 216 A HA 0.792 5.112 4.320 0.000 0.000 0.257 216 A C 0.817 178.422 177.584 0.035 0.000 1.087 216 A CA -0.179 51.873 52.037 0.025 0.000 0.798 216 A CB -0.395 18.613 19.000 0.012 0.000 1.033 216 A HN 1.551 nan 8.150 nan 0.000 0.488 217 A N 0.775 123.605 122.820 0.016 0.000 2.272 217 A HA 0.619 4.939 4.320 0.000 0.000 0.275 217 A C -0.253 177.319 177.584 -0.020 0.000 1.096 217 A CA -0.336 51.708 52.037 0.011 0.000 0.822 217 A CB 0.431 19.427 19.000 -0.006 0.000 1.088 217 A HN 1.146 nan 8.150 nan 0.000 0.495 218 V N 0.992 120.891 119.914 -0.025 0.000 2.540 218 V HA 0.492 4.612 4.120 0.000 0.000 0.302 218 V C -0.288 175.790 176.094 -0.027 0.000 1.035 218 V CA -0.498 61.750 62.300 -0.087 0.000 0.873 218 V CB 1.523 33.193 31.823 -0.254 0.000 0.992 218 V HN 0.929 nan 8.190 nan 0.000 0.428 219 K N 2.532 122.899 120.400 -0.055 0.000 2.469 219 K HA 0.896 5.216 4.320 0.000 0.000 0.254 219 K C -0.189 176.390 176.600 -0.034 0.000 0.939 219 K CA -0.580 55.689 56.287 -0.029 0.000 0.812 219 K CB 2.658 35.128 32.500 -0.050 0.000 1.301 219 K HN 1.081 nan 8.250 nan 0.000 0.433 220 G N 0.748 109.546 108.800 -0.003 0.000 2.369 220 G HA2 0.076 4.036 3.960 0.000 0.000 0.307 220 G HA3 0.076 4.036 3.960 0.000 0.000 0.307 220 G C -1.864 173.034 174.900 -0.003 0.000 1.327 220 G CA -1.189 43.895 45.100 -0.028 0.000 0.963 220 G HN 0.340 nan 8.290 nan 0.000 0.590 221 L N 0.845 122.050 121.223 -0.029 0.000 2.261 221 L HA 0.545 4.885 4.340 0.000 0.000 0.289 221 L C -0.110 176.715 176.870 -0.076 0.000 1.059 221 L CA -0.351 54.476 54.840 -0.022 0.000 0.816 221 L CB 0.548 42.594 42.059 -0.023 0.000 1.191 221 L HN 0.325 nan 8.230 nan 0.000 0.431 222 L N 4.246 125.416 121.223 -0.088 0.000 2.365 222 L HA 0.481 4.821 4.340 0.000 0.000 0.273 222 L C -0.213 176.495 176.870 -0.271 0.000 1.000 222 L CA -0.732 53.944 54.840 -0.275 0.000 0.819 222 L CB 2.416 44.160 42.059 -0.526 0.000 1.284 222 L HN 0.463 nan 8.230 nan 0.000 0.418 223 K N 2.590 122.812 120.400 -0.296 0.000 2.253 223 K HA 0.498 4.818 4.320 0.000 0.000 0.277 223 K C -1.336 175.116 176.600 -0.247 0.000 1.053 223 K CA -0.299 55.901 56.287 -0.146 0.000 0.892 223 K CB 0.852 33.309 32.500 -0.073 0.000 1.102 223 K HN 0.232 nan 8.250 nan 0.000 0.469 224 F N 1.066 121.062 119.950 0.078 0.000 2.436 224 F HA 0.299 4.826 4.527 0.000 0.000 0.340 224 F C 0.526 176.513 175.800 0.311 0.000 1.113 224 F CA -0.506 57.603 58.000 0.182 0.000 1.022 224 F CB 2.047 41.197 39.000 0.250 0.000 1.128 224 F HN 0.250 nan 8.300 nan 0.000 0.466 225 T N 4.847 119.643 114.554 0.404 0.000 2.840 225 T HA 0.529 4.879 4.350 0.000 0.000 0.287 225 T C -0.621 174.236 174.700 0.261 0.000 0.991 225 T CA -0.550 61.739 62.100 0.314 0.000 0.964 225 T CB 0.879 69.853 68.868 0.176 0.000 0.954 225 T HN 0.328 nan 8.240 nan 0.000 0.438 226 L N 3.191 124.546 121.223 0.219 0.000 2.280 226 L HA 0.451 4.791 4.340 0.000 0.000 0.287 226 L C -0.226 176.782 176.870 0.231 0.000 1.023 226 L CA -0.827 54.103 54.840 0.149 0.000 0.819 226 L CB 1.339 43.352 42.059 -0.076 0.000 1.212 226 L HN 0.614 nan 8.230 nan 0.000 0.420 227 D N 2.977 123.477 120.400 0.167 0.000 2.428 227 D HA 0.049 4.690 4.640 0.000 0.000 0.221 227 D C 0.072 176.457 176.300 0.141 0.000 1.123 227 D CA -0.169 53.917 54.000 0.143 0.000 0.869 227 D CB 0.587 41.424 40.800 0.062 0.000 1.032 227 D HN 0.422 nan 8.370 nan 0.000 0.506 228 W N 3.679 125.012 121.300 0.055 0.000 3.305 228 W HA 0.110 4.770 4.660 0.000 0.000 0.392 228 W C -0.162 176.372 176.519 0.024 0.000 1.121 228 W CA -0.269 57.086 57.345 0.015 0.000 1.909 228 W CB 0.402 29.894 29.460 0.053 0.000 1.065 228 W HN 0.335 nan 8.180 nan 0.000 0.714 229 S N 1.128 116.884 115.700 0.094 0.000 2.930 229 S HA 0.013 4.484 4.470 0.000 0.000 0.257 229 S C 0.256 174.841 174.600 -0.025 0.000 1.208 229 S CA 0.186 58.418 58.200 0.054 0.000 1.233 229 S CB -0.650 62.576 63.200 0.045 0.000 0.900 229 S HN 0.372 nan 8.310 nan 0.000 0.472 230 N N -0.075 118.560 118.700 -0.109 0.000 3.054 230 N HA 0.146 4.887 4.740 0.000 0.000 0.182 230 N C 0.902 176.259 175.510 -0.255 0.000 1.267 230 N CA 0.357 53.324 53.050 -0.138 0.000 1.495 230 N CB -0.387 38.020 38.487 -0.133 0.000 1.612 230 N HN 0.214 nan 8.380 nan 0.000 0.625 231 A N 2.010 124.697 122.820 -0.223 0.000 1.886 231 A HA -0.246 4.074 4.320 0.000 0.000 0.240 231 A C -0.313 177.135 177.584 -0.228 0.000 1.875 231 A CA 2.385 54.278 52.037 -0.241 0.000 0.760 231 A CB -1.813 17.211 19.000 0.040 0.000 0.849 231 A HN 0.548 nan 8.150 nan 0.000 0.505 232 P HA -0.124 nan 4.420 nan 0.000 0.214 232 P C 0.865 178.107 177.300 -0.096 0.000 1.172 232 P CA 2.092 65.155 63.100 -0.061 0.000 0.925 232 P CB -0.227 31.443 31.700 -0.050 0.000 0.793 233 S N 0.732 116.337 115.700 -0.158 0.000 2.328 233 S HA 0.371 4.841 4.470 0.000 0.000 0.204 233 S C -2.515 171.915 174.600 -0.282 0.000 1.475 233 S CA -1.935 56.163 58.200 -0.171 0.000 1.148 233 S CB 0.026 63.151 63.200 -0.125 0.000 1.077 233 S HN -0.034 nan 8.310 nan 0.000 0.479 234 P HA 0.316 nan 4.420 nan 0.000 0.272 234 P C -0.596 176.521 177.300 -0.305 0.000 1.223 234 P CA -0.381 62.323 63.100 -0.661 0.000 0.784 234 P CB 0.866 31.610 31.700 -1.593 0.000 0.923 235 I N 1.773 122.241 120.570 -0.171 0.000 2.493 235 I HA 0.398 4.568 4.170 0.000 0.000 0.298 235 I C 0.018 176.172 176.117 0.061 0.000 0.998 235 I CA -1.064 60.214 61.300 -0.037 0.000 1.137 235 I CB 1.882 39.868 38.000 -0.024 0.000 1.310 235 I HN 0.219 nan 8.210 nan 0.000 0.445 236 L N 6.989 128.301 121.223 0.149 0.000 2.386 236 L HA 0.717 5.057 4.340 0.000 0.000 0.271 236 L C -1.388 175.599 176.870 0.196 0.000 0.993 236 L CA -0.389 54.574 54.840 0.205 0.000 0.819 236 L CB 1.919 44.142 42.059 0.272 0.000 1.294 236 L HN 0.321 nan 8.230 nan 0.000 0.414 237 V N 5.282 125.292 119.914 0.161 0.000 2.638 237 V HA 0.582 4.702 4.120 0.000 0.000 0.306 237 V C -0.698 175.419 176.094 0.039 0.000 1.052 237 V CA -0.615 61.741 62.300 0.094 0.000 0.885 237 V CB 2.192 34.057 31.823 0.070 0.000 0.999 237 V HN 0.565 nan 8.190 nan 0.000 0.424 238 V N 4.306 124.183 119.914 -0.061 0.000 2.513 238 V HA 0.833 4.953 4.120 0.000 0.000 0.299 238 V C 0.061 176.046 176.094 -0.182 0.000 1.035 238 V CA -0.217 61.934 62.300 -0.249 0.000 0.889 238 V CB 1.960 33.589 31.823 -0.324 0.000 0.988 238 V HN 1.047 nan 8.190 nan 0.000 0.440 239 S N 1.859 117.424 115.700 -0.226 0.000 2.618 239 S HA 0.542 5.012 4.470 0.000 0.000 0.277 239 S C -0.492 174.004 174.600 -0.173 0.000 1.138 239 S CA -0.788 57.326 58.200 -0.144 0.000 0.844 239 S CB 1.744 64.893 63.200 -0.085 0.000 1.127 239 S HN 0.530 nan 8.310 nan 0.000 0.474 240 T N 1.921 116.401 114.554 -0.123 0.000 2.888 240 T HA 0.480 4.830 4.350 0.000 0.000 0.301 240 T C 0.756 175.397 174.700 -0.098 0.000 1.001 240 T CA 0.468 62.498 62.100 -0.116 0.000 1.147 240 T CB 0.086 68.904 68.868 -0.084 0.000 0.931 240 T HN 0.917 nan 8.240 nan 0.000 0.541 241 G N 1.309 110.051 108.800 -0.097 0.000 2.451 241 G HA2 0.447 4.407 3.960 0.000 0.000 0.303 241 G HA3 0.447 4.407 3.960 0.000 0.000 0.303 241 G C 0.966 175.838 174.900 -0.047 0.000 1.166 241 G CA -0.348 44.712 45.100 -0.066 0.000 0.884 241 G HN 0.756 nan 8.290 nan 0.000 0.514 242 T N -2.728 111.804 114.554 -0.036 0.000 2.999 242 T HA 0.286 4.636 4.350 0.000 0.000 0.247 242 T C 0.604 175.290 174.700 -0.023 0.000 1.012 242 T CA 0.255 62.338 62.100 -0.029 0.000 1.048 242 T CB 0.271 69.122 68.868 -0.028 0.000 1.020 242 T HN 0.460 nan 8.240 nan 0.000 0.478 243 K N 1.408 121.795 120.400 -0.022 0.000 2.553 243 K HA 0.722 5.043 4.320 0.000 0.000 0.250 243 K C -1.066 175.528 176.600 -0.010 0.000 0.953 243 K CA -0.456 55.821 56.287 -0.016 0.000 0.800 243 K CB 1.715 34.202 32.500 -0.022 0.000 1.243 243 K HN 0.259 nan 8.250 nan 0.000 0.435 244 A N 3.411 126.234 122.820 0.004 0.000 2.445 244 A HA 0.304 4.625 4.320 0.000 0.000 0.242 244 A C -0.283 177.311 177.584 0.017 0.000 1.075 244 A CA 0.020 52.071 52.037 0.022 0.000 0.777 244 A CB 0.059 19.079 19.000 0.035 0.000 1.013 244 A HN 0.792 nan 8.150 nan 0.000 0.493 245 D N 0.331 120.752 120.400 0.034 0.000 2.387 245 D HA 0.282 4.923 4.640 0.000 0.000 0.251 245 D C -0.075 176.276 176.300 0.085 0.000 1.141 245 D CA -0.120 53.898 54.000 0.029 0.000 0.987 245 D CB 0.778 41.602 40.800 0.040 0.000 1.116 245 D HN 0.519 nan 8.370 nan 0.000 0.491 246 E N 0.396 120.662 120.200 0.111 0.000 2.250 246 E HA 0.148 4.498 4.350 0.000 0.000 0.269 246 E C -1.014 175.698 176.600 0.186 0.000 1.018 246 E CA -0.549 55.924 56.400 0.121 0.000 0.873 246 E CB 0.955 30.713 29.700 0.097 0.000 1.134 246 E HN 0.186 nan 8.360 nan 0.000 0.403 247 D N 1.732 122.202 120.400 0.117 0.000 2.520 247 D HA -0.094 4.546 4.640 0.000 0.000 0.243 247 D C 0.259 176.600 176.300 0.068 0.000 1.160 247 D CA 0.367 54.414 54.000 0.080 0.000 0.877 247 D CB 0.123 40.949 40.800 0.045 0.000 1.150 247 D HN 0.150 nan 8.370 nan 0.000 0.494 248 N N 4.359 123.021 118.700 -0.063 0.000 2.332 248 N HA -0.071 4.670 4.740 0.000 0.000 0.274 248 N C -1.436 174.009 175.510 -0.109 0.000 1.351 248 N CA -1.088 51.782 53.050 -0.300 0.000 0.875 248 N CB 0.881 38.893 38.487 -0.791 0.000 1.140 248 N HN 0.258 nan 8.380 nan 0.000 0.489 249 P HA -0.104 nan 4.420 nan 0.000 0.222 249 P C 0.015 177.305 177.300 -0.015 0.000 1.147 249 P CA 0.724 63.829 63.100 0.008 0.000 0.790 249 P CB 0.223 31.950 31.700 0.044 0.000 0.780 250 D N 1.542 121.915 120.400 -0.046 0.000 2.374 250 D HA 0.036 4.676 4.640 0.000 0.000 0.240 250 D C 0.461 176.726 176.300 -0.059 0.000 1.229 250 D CA 0.136 54.109 54.000 -0.045 0.000 0.895 250 D CB 0.295 41.064 40.800 -0.051 0.000 1.046 250 D HN 0.024 nan 8.370 nan 0.000 0.498 251 T N 0.840 115.379 114.554 -0.025 0.000 3.330 251 T HA 0.348 4.698 4.350 0.000 0.000 0.249 251 T C 0.964 175.667 174.700 0.007 0.000 0.980 251 T CA -0.781 61.315 62.100 -0.006 0.000 0.920 251 T CB 0.036 68.910 68.868 0.010 0.000 1.065 251 T HN 0.260 nan 8.240 nan 0.000 0.588 252 G N 1.139 109.932 108.800 -0.012 0.000 2.406 252 G HA2 0.369 4.329 3.960 0.000 0.000 0.251 252 G HA3 0.369 4.329 3.960 0.000 0.000 0.251 252 G C 0.997 175.902 174.900 0.008 0.000 1.271 252 G CA -0.069 45.029 45.100 -0.003 0.000 0.859 252 G HN 0.411 nan 8.290 nan 0.000 0.540 253 T N -0.616 113.955 114.554 0.029 0.000 3.054 253 T HA -0.033 4.318 4.350 0.000 0.000 0.259 253 T C 0.728 175.438 174.700 0.018 0.000 1.092 253 T CA 0.442 62.577 62.100 0.059 0.000 1.121 253 T CB -0.187 68.715 68.868 0.057 0.000 0.912 253 T HN 0.544 nan 8.240 nan 0.000 0.489 254 D N 2.956 123.355 120.400 -0.001 0.000 2.426 254 D HA 0.012 4.652 4.640 0.000 0.000 0.261 254 D C 0.202 176.480 176.300 -0.038 0.000 1.245 254 D CA -0.075 53.918 54.000 -0.013 0.000 0.917 254 D CB -0.414 40.383 40.800 -0.005 0.000 1.123 254 D HN 0.204 nan 8.370 nan 0.000 0.508 255 N N -0.150 118.513 118.700 -0.062 0.000 2.708 255 N HA -0.198 4.542 4.740 0.000 0.000 0.251 255 N C -0.337 175.047 175.510 -0.210 0.000 1.123 255 N CA 1.074 54.052 53.050 -0.120 0.000 0.739 255 N CB -1.247 37.213 38.487 -0.045 0.000 1.113 255 N HN 0.766 nan 8.380 nan 0.000 0.561 256 A N 0.188 122.876 122.820 -0.220 0.000 2.371 256 A HA 0.479 4.799 4.320 0.000 0.000 0.257 256 A C 0.623 177.839 177.584 -0.613 0.000 1.089 256 A CA 0.120 51.925 52.037 -0.387 0.000 0.794 256 A CB 0.864 19.630 19.000 -0.390 0.000 1.029 256 A HN 0.068 nan 8.150 nan 0.000 0.488 257 K N 0.675 120.599 120.400 -0.794 0.000 2.203 257 K HA 0.583 4.903 4.320 0.000 0.000 0.251 257 K C -1.699 174.615 176.600 -0.477 0.000 0.944 257 K CA -0.169 55.654 56.287 -0.773 0.000 0.829 257 K CB 1.624 33.373 32.500 -1.251 0.000 1.125 257 K HN 0.657 nan 8.250 nan 0.000 0.430 258 Y N 0.347 120.667 120.300 0.034 0.000 2.512 258 Y HA 0.427 4.978 4.550 0.000 0.000 0.348 258 Y C -0.477 175.633 175.900 0.351 0.000 0.990 258 Y CA -1.126 57.092 58.100 0.196 0.000 1.033 258 Y CB 1.890 40.355 38.460 0.009 0.000 1.259 258 Y HN 0.357 nan 8.280 nan 0.000 0.461 259 L N 3.466 124.947 121.223 0.430 0.000 2.296 259 L HA 0.514 4.854 4.340 0.000 0.000 0.286 259 L C -1.764 175.322 176.870 0.360 0.000 1.023 259 L CA -0.597 54.436 54.840 0.322 0.000 0.812 259 L CB 0.539 42.553 42.059 -0.076 0.000 1.223 259 L HN 0.629 nan 8.230 nan 0.000 0.421 260 Y N 6.116 126.582 120.300 0.276 0.000 2.364 260 Y HA 0.667 5.217 4.550 0.000 0.000 0.340 260 Y C -1.228 174.908 175.900 0.393 0.000 0.975 260 Y CA -0.508 57.754 58.100 0.270 0.000 1.089 260 Y CB 1.212 39.880 38.460 0.347 0.000 1.192 260 Y HN 0.642 nan 8.280 nan 0.000 0.454 261 Y N 2.683 122.833 120.300 -0.250 0.000 2.741 261 Y HA 0.663 5.213 4.550 0.000 0.000 0.339 261 Y C 0.149 175.889 175.900 -0.267 0.000 1.226 261 Y CA -1.214 56.694 58.100 -0.319 0.000 1.072 261 Y CB 0.316 38.608 38.460 -0.280 0.000 1.331 261 Y HN 1.012 nan 8.280 nan 0.000 0.453 262 G N 1.495 110.252 108.800 -0.072 0.000 2.582 262 G HA2 -0.287 3.673 3.960 0.000 0.000 0.288 262 G HA3 -0.287 3.673 3.960 0.000 0.000 0.288 262 G C -0.625 174.388 174.900 0.187 0.000 1.247 262 G CA 0.494 45.640 45.100 0.075 0.000 0.972 262 G HN 0.948 nan 8.290 nan 0.000 0.557 263 E N 1.460 121.666 120.200 0.010 0.000 1.852 263 E HA 0.427 4.777 4.350 0.000 0.000 0.276 263 E C 0.367 176.916 176.600 -0.085 0.000 1.163 263 E CA 0.767 57.166 56.400 -0.002 0.000 1.117 263 E CB 0.001 29.695 29.700 -0.010 0.000 1.124 263 E HN 0.716 nan 8.360 nan 0.000 0.458 264 D N 1.505 121.837 120.400 -0.114 0.000 2.686 264 D HA -0.182 4.458 4.640 0.000 0.000 0.235 264 D C -0.801 175.350 176.300 -0.249 0.000 1.160 264 D CA 0.247 54.163 54.000 -0.139 0.000 0.645 264 D CB -0.396 40.464 40.800 0.100 0.000 1.039 264 D HN 0.216 nan 8.370 nan 0.000 0.423 265 I N 0.803 121.053 120.570 -0.533 0.000 2.342 265 I HA 0.277 4.448 4.170 0.000 0.000 0.291 265 I C 0.476 176.294 176.117 -0.499 0.000 1.010 265 I CA -0.731 60.242 61.300 -0.546 0.000 1.308 265 I CB 0.945 38.397 38.000 -0.914 0.000 1.400 265 I HN 0.318 nan 8.210 nan 0.000 0.488 266 C N 8.019 127.213 119.300 -0.177 0.000 2.383 266 C HA 0.553 5.014 4.460 0.000 0.000 0.330 266 C C -0.318 174.705 174.990 0.055 0.000 1.168 266 C CA -0.591 58.441 59.018 0.023 0.000 1.374 266 C CB 0.371 28.169 27.740 0.096 0.000 2.014 266 C HN 0.656 nan 8.230 nan 0.000 0.439 267 K N 4.010 124.474 120.400 0.106 0.000 2.259 267 K HA 0.405 4.725 4.320 0.000 0.000 0.252 267 K C -0.615 176.047 176.600 0.103 0.000 0.936 267 K CA -0.489 55.851 56.287 0.088 0.000 0.810 267 K CB 2.080 34.610 32.500 0.049 0.000 1.143 267 K HN 0.749 nan 8.250 nan 0.000 0.427 268 K N 2.250 122.661 120.400 0.019 0.000 2.174 268 K HA 0.275 4.595 4.320 0.000 0.000 0.275 268 K C -0.491 175.981 176.600 -0.213 0.000 1.015 268 K CA -0.371 55.801 56.287 -0.192 0.000 0.933 268 K CB 0.474 32.805 32.500 -0.281 0.000 1.025 268 K HN 0.220 nan 8.250 nan 0.000 0.463 269 F N 2.133 121.935 119.950 -0.246 0.000 2.373 269 F HA 0.182 4.710 4.527 0.000 0.000 0.302 269 F C 0.111 175.856 175.800 -0.091 0.000 1.247 269 F CA 0.252 58.226 58.000 -0.042 0.000 1.169 269 F CB 0.354 39.373 39.000 0.031 0.000 1.309 269 F HN 0.422 nan 8.300 nan 0.000 0.537 270 Y N -0.069 120.419 120.300 0.313 0.000 2.377 270 Y HA 0.227 4.777 4.550 0.000 0.000 0.339 270 Y C -0.302 175.679 175.900 0.135 0.000 1.011 270 Y CA -1.000 57.199 58.100 0.165 0.000 1.093 270 Y CB 1.199 39.717 38.460 0.097 0.000 1.201 270 Y HN 0.316 nan 8.280 nan 0.000 0.455 271 D N 2.961 123.445 120.400 0.140 0.000 2.347 271 D HA 0.149 4.790 4.640 0.000 0.000 0.235 271 D C -0.010 176.235 176.300 -0.093 0.000 1.149 271 D CA -0.221 53.679 54.000 -0.168 0.000 0.850 271 D CB 1.002 41.711 40.800 -0.151 0.000 1.061 271 D HN 0.412 nan 8.370 nan 0.000 0.487 272 K N 2.172 122.481 120.400 -0.152 0.000 2.374 272 K HA 0.325 4.645 4.320 0.000 0.000 0.196 272 K C 0.947 177.487 176.600 -0.100 0.000 1.023 272 K CA -0.202 56.041 56.287 -0.074 0.000 1.103 272 K CB 0.176 32.653 32.500 -0.040 0.000 0.848 272 K HN 0.668 nan 8.250 nan 0.000 0.528 273 G N 1.757 110.457 108.800 -0.167 0.000 2.712 273 G HA2 -0.230 3.731 3.960 0.000 0.000 0.686 273 G HA3 -0.230 3.731 3.960 0.000 0.000 0.686 273 G C -0.350 174.480 174.900 -0.116 0.000 1.321 273 G CA -0.359 44.666 45.100 -0.126 0.000 0.813 273 G HN 0.336 nan 8.290 nan 0.000 0.599 274 N N 0.163 118.817 118.700 -0.077 0.000 2.754 274 N HA -0.220 4.520 4.740 0.000 0.000 0.248 274 N C 0.840 176.335 175.510 -0.026 0.000 1.093 274 N CA 0.756 53.783 53.050 -0.038 0.000 0.699 274 N CB -0.589 37.884 38.487 -0.024 0.000 1.016 274 N HN 1.210 nan 8.380 nan 0.000 0.552 275 N N -1.733 116.938 118.700 -0.048 0.000 2.741 275 N HA -0.209 4.531 4.740 0.000 0.000 0.251 275 N C -0.703 174.847 175.510 0.066 0.000 1.112 275 N CA 1.405 54.494 53.050 0.066 0.000 0.750 275 N CB -1.034 37.568 38.487 0.193 0.000 1.119 275 N HN 0.571 nan 8.380 nan 0.000 0.561 276 I N 0.810 121.286 120.570 -0.157 0.000 2.354 276 I HA 0.296 4.466 4.170 0.000 0.000 0.292 276 I C -0.226 175.735 176.117 -0.260 0.000 0.989 276 I CA -0.688 60.577 61.300 -0.058 0.000 1.188 276 I CB 0.807 38.796 38.000 -0.018 0.000 1.342 276 I HN -0.108 nan 8.210 nan 0.000 0.457 277 Y N 4.220 124.553 120.300 0.055 0.000 2.429 277 Y HA 0.557 5.107 4.550 0.000 0.000 0.342 277 Y C -0.079 175.986 175.900 0.275 0.000 1.004 277 Y CA -0.695 57.464 58.100 0.098 0.000 1.075 277 Y CB 1.892 40.280 38.460 -0.120 0.000 1.214 277 Y HN 0.455 nan 8.280 nan 0.000 0.455 278 E N 2.275 122.797 120.200 0.536 0.000 2.314 278 E HA 0.644 4.994 4.350 0.000 0.000 0.272 278 E C -2.029 174.857 176.600 0.476 0.000 0.884 278 E CA -0.975 55.713 56.400 0.480 0.000 0.753 278 E CB 2.935 32.775 29.700 0.234 0.000 1.213 278 E HN 0.456 nan 8.360 nan 0.000 0.432 279 L N 1.364 122.776 121.223 0.314 0.000 2.549 279 L HA 0.471 4.812 4.340 0.000 0.000 0.259 279 L C -1.659 175.298 176.870 0.145 0.000 0.934 279 L CA -0.021 54.894 54.840 0.126 0.000 0.865 279 L CB 2.508 44.368 42.059 -0.332 0.000 1.352 279 L HN 0.485 nan 8.230 nan 0.000 0.410 280 T N 4.053 118.674 114.554 0.112 0.000 2.841 280 T HA 0.804 5.154 4.350 0.000 0.000 0.285 280 T C -0.856 173.908 174.700 0.107 0.000 0.991 280 T CA -0.310 61.851 62.100 0.102 0.000 0.966 280 T CB 1.488 70.377 68.868 0.036 0.000 0.962 280 T HN 0.744 nan 8.240 nan 0.000 0.438 281 V N -0.355 119.644 119.914 0.141 0.000 3.181 281 V HA 0.663 4.783 4.120 0.000 0.000 0.308 281 V C -1.156 175.012 176.094 0.122 0.000 1.214 281 V CA -1.149 61.231 62.300 0.134 0.000 1.053 281 V CB 2.379 34.307 31.823 0.174 0.000 1.069 281 V HN 0.745 nan 8.190 nan 0.000 0.441 282 D N 1.566 122.026 120.400 0.100 0.000 2.468 282 D HA 0.237 4.877 4.640 0.000 0.000 0.218 282 D C -0.725 175.618 176.300 0.072 0.000 1.155 282 D CA -0.212 53.832 54.000 0.073 0.000 0.924 282 D CB 0.472 41.298 40.800 0.044 0.000 1.029 282 D HN 0.522 nan 8.370 nan 0.000 0.515 283 F N 2.840 122.723 119.950 -0.111 0.000 2.518 283 F HA 0.159 4.686 4.527 0.000 0.000 0.359 283 F C 0.308 176.000 175.800 -0.180 0.000 1.118 283 F CA 0.225 58.065 58.000 -0.266 0.000 1.287 283 F CB 0.645 39.516 39.000 -0.215 0.000 1.132 283 F HN 0.311 nan 8.300 nan 0.000 0.587 284 E N 4.268 123.950 120.200 -0.863 0.000 2.454 284 E HA 0.294 4.644 4.350 0.000 0.000 0.315 284 E C -1.921 174.319 176.600 -0.600 0.000 0.907 284 E CA -0.328 55.767 56.400 -0.508 0.000 0.797 284 E CB 0.974 30.560 29.700 -0.189 0.000 1.396 284 E HN 0.601 nan 8.360 nan 0.000 0.389 285 S N 2.372 117.700 115.700 -0.619 0.000 2.533 285 S HA 0.379 4.849 4.470 0.000 0.000 0.271 285 S C 0.196 174.680 174.600 -0.193 0.000 1.143 285 S CA -0.314 57.627 58.200 -0.431 0.000 0.891 285 S CB 1.972 64.758 63.200 -0.690 0.000 1.105 285 S HN 0.365 nan 8.310 nan 0.000 0.468 286 T N 3.070 117.585 114.554 -0.065 0.000 3.044 286 T HA 0.084 4.434 4.350 0.000 0.000 0.255 286 T C 1.265 176.063 174.700 0.163 0.000 1.073 286 T CA 0.678 62.820 62.100 0.071 0.000 1.125 286 T CB -0.159 68.788 68.868 0.133 0.000 0.908 286 T HN 0.848 nan 8.240 nan 0.000 0.480 287 W N 1.411 122.778 121.300 0.111 0.000 3.107 287 W HA 0.517 5.177 4.660 0.000 0.000 0.293 287 W C 0.660 177.292 176.519 0.190 0.000 1.239 287 W CA 0.053 57.475 57.345 0.128 0.000 1.653 287 W CB -0.573 28.947 29.460 0.100 0.000 1.068 287 W HN 0.326 nan 8.180 nan 0.000 0.615 288 G N 2.192 110.785 108.800 -0.346 0.000 2.378 288 G HA2 0.091 4.052 3.960 0.000 0.000 0.198 288 G HA3 0.091 4.052 3.960 0.000 0.000 0.198 288 G C -1.348 173.153 174.900 -0.665 0.000 1.223 288 G CA -0.224 44.768 45.100 -0.180 0.000 1.088 288 G HN 0.676 nan 8.290 nan 0.000 0.530 289 L N -2.402 118.654 121.223 -0.277 0.000 2.397 289 L HA 1.008 5.349 4.340 0.000 0.000 0.251 289 L C -0.600 176.427 176.870 0.262 0.000 1.064 289 L CA -1.160 53.609 54.840 -0.118 0.000 0.859 289 L CB 1.744 43.834 42.059 0.051 0.000 1.468 289 L HN 0.924 nan 8.230 nan 0.000 0.411 290 L N 0.854 122.346 121.223 0.448 0.000 2.415 290 L HA 0.624 4.965 4.340 0.000 0.000 0.256 290 L C -1.306 175.826 176.870 0.437 0.000 1.010 290 L CA -0.751 54.397 54.840 0.513 0.000 0.826 290 L CB 2.428 44.918 42.059 0.718 0.000 1.405 290 L HN 0.484 nan 8.230 nan 0.000 0.410 291 I N 1.797 122.606 120.570 0.399 0.000 2.433 291 I HA 0.513 4.683 4.170 0.000 0.000 0.292 291 I C -0.287 176.021 176.117 0.319 0.000 1.001 291 I CA -0.457 61.044 61.300 0.335 0.000 1.119 291 I CB 1.724 39.894 38.000 0.283 0.000 1.289 291 I HN 0.595 nan 8.210 nan 0.000 0.438 292 R N 2.688 123.312 120.500 0.207 0.000 2.803 292 R HA 0.570 4.910 4.340 0.000 0.000 0.276 292 R C 0.241 176.590 176.300 0.082 0.000 0.978 292 R CA -0.597 55.561 56.100 0.097 0.000 0.939 292 R CB 1.943 32.123 30.300 -0.199 0.000 1.179 292 R HN 0.674 nan 8.270 nan 0.000 0.472 293 T N -3.009 111.578 114.554 0.055 0.000 3.228 293 T HA 0.214 4.565 4.350 0.000 0.000 0.278 293 T C 0.060 174.790 174.700 0.050 0.000 1.014 293 T CA -0.411 61.676 62.100 -0.022 0.000 0.904 293 T CB 0.125 68.966 68.868 -0.045 0.000 1.110 293 T HN 0.388 nan 8.240 nan 0.000 0.541 294 S N 1.571 117.263 115.700 -0.014 0.000 2.552 294 S HA 0.489 4.959 4.470 0.000 0.000 0.272 294 S C -1.102 173.098 174.600 -0.667 0.000 1.150 294 S CA -0.569 57.504 58.200 -0.212 0.000 0.849 294 S CB 1.257 64.346 63.200 -0.185 0.000 1.113 294 S HN 0.342 nan 8.310 nan 0.000 0.458 295 N N 1.767 120.010 118.700 -0.762 0.000 2.240 295 N HA 0.292 5.032 4.740 0.000 0.000 0.240 295 N C 0.159 175.381 175.510 -0.479 0.000 1.277 295 N CA 0.192 52.719 53.050 -0.872 0.000 0.873 295 N CB 0.469 38.181 38.487 -1.292 0.000 1.222 295 N HN 0.685 nan 8.380 nan 0.000 0.507 296 A N 0.375 122.988 122.820 -0.345 0.000 2.327 296 A HA 0.425 4.745 4.320 0.000 0.000 0.255 296 A C 1.336 178.839 177.584 -0.135 0.000 1.099 296 A CA -0.066 51.871 52.037 -0.166 0.000 0.801 296 A CB 0.182 19.145 19.000 -0.062 0.000 1.062 296 A HN 0.226 nan 8.150 nan 0.000 0.496 297 S N -0.842 114.858 115.700 0.000 0.000 2.368 297 S HA -0.051 4.419 4.470 0.000 0.000 0.225 297 S C 0.482 175.210 174.600 0.214 0.000 1.030 297 S CA 1.130 59.384 58.200 0.090 0.000 0.999 297 S CB -0.350 62.913 63.200 0.104 0.000 0.844 297 S HN 0.555 nan 8.310 nan 0.000 0.459 298 F N 1.105 121.098 119.950 0.073 0.000 2.410 298 F HA 0.391 4.918 4.527 0.000 0.000 0.348 298 F C -1.099 174.808 175.800 0.177 0.000 1.106 298 F CA -1.412 56.671 58.000 0.138 0.000 1.163 298 F CB 0.491 39.527 39.000 0.061 0.000 1.129 298 F HN 0.056 nan 8.300 nan 0.000 0.516 299 W N 8.023 128.868 121.300 -0.759 0.000 2.357 299 W HA 0.410 5.070 4.660 0.000 0.000 0.317 299 W C -2.272 173.899 176.519 -0.581 0.000 1.101 299 W CA -2.438 54.590 57.345 -0.528 0.000 1.380 299 W CB -0.185 29.008 29.460 -0.446 0.000 1.266 299 W HN 0.401 nan 8.180 nan 0.000 0.419 300 P HA 0.100 nan 4.420 nan 0.000 0.275 300 P C -0.002 177.333 177.300 0.058 0.000 1.228 300 P CA -0.306 62.856 63.100 0.104 0.000 0.786 300 P CB 0.707 32.497 31.700 0.151 0.000 0.927 301 S N 1.053 116.797 115.700 0.074 0.000 2.558 301 S HA 0.289 4.759 4.470 0.000 0.000 0.291 301 S C 1.371 175.990 174.600 0.032 0.000 1.306 301 S CA 0.267 58.491 58.200 0.040 0.000 1.056 301 S CB -0.561 62.667 63.200 0.046 0.000 0.836 301 S HN 1.028 nan 8.310 nan 0.000 0.504 302 G N 2.081 110.878 108.800 -0.005 0.000 2.184 302 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 302 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 302 G C 0.739 175.627 174.900 -0.021 0.000 0.975 302 G CA 0.544 45.618 45.100 -0.043 0.000 0.642 302 G HN 0.831 nan 8.290 nan 0.000 0.536 303 T N -0.313 114.269 114.554 0.045 0.000 2.978 303 T HA 0.133 4.483 4.350 0.000 0.000 0.262 303 T C 1.236 176.044 174.700 0.179 0.000 1.063 303 T CA 1.364 63.529 62.100 0.109 0.000 1.140 303 T CB 0.038 68.928 68.868 0.038 0.000 0.886 303 T HN 0.504 nan 8.240 nan 0.000 0.470 304 K N 1.175 121.668 120.400 0.155 0.000 2.276 304 K HA 0.190 4.510 4.320 0.000 0.000 0.285 304 K C -1.641 175.032 176.600 0.120 0.000 1.062 304 K CA -0.309 56.136 56.287 0.262 0.000 0.918 304 K CB 0.260 32.949 32.500 0.315 0.000 1.055 304 K HN 0.154 nan 8.250 nan 0.000 0.477 305 Y N 2.278 122.717 120.300 0.232 0.000 2.328 305 Y HA 0.463 5.013 4.550 0.000 0.000 0.337 305 Y C 0.735 176.778 175.900 0.240 0.000 0.966 305 Y CA -0.107 58.124 58.100 0.218 0.000 1.136 305 Y CB 2.181 40.798 38.460 0.262 0.000 1.170 305 Y HN 0.830 nan 8.280 nan 0.000 0.470 306 G N 0.810 109.797 108.800 0.312 0.000 2.976 306 G HA2 0.689 4.649 3.960 0.000 0.000 0.276 306 G HA3 0.689 4.649 3.960 0.000 0.000 0.276 306 G C -1.449 173.634 174.900 0.305 0.000 1.207 306 G CA -0.647 44.645 45.100 0.319 0.000 0.803 306 G HN 0.692 nan 8.290 nan 0.000 0.572 307 A N -0.289 122.715 122.820 0.306 0.000 2.327 307 A HA 0.562 4.882 4.320 0.000 0.000 0.283 307 A C 1.552 179.206 177.584 0.117 0.000 1.127 307 A CA 0.662 52.858 52.037 0.264 0.000 0.810 307 A CB 0.993 20.230 19.000 0.395 0.000 1.066 307 A HN 1.563 nan 8.150 nan 0.000 0.492 308 S N 0.872 116.592 115.700 0.032 0.000 2.423 308 S HA 0.042 4.512 4.470 0.000 0.000 0.231 308 S C 0.851 175.470 174.600 0.031 0.000 1.014 308 S CA 1.145 59.350 58.200 0.009 0.000 0.965 308 S CB -0.221 62.958 63.200 -0.035 0.000 0.785 308 S HN 1.096 nan 8.310 nan 0.000 0.495 309 S N -0.102 115.631 115.700 0.056 0.000 2.541 309 S HA 0.486 4.956 4.470 0.000 0.000 0.271 309 S C 0.655 175.317 174.600 0.103 0.000 1.133 309 S CA -0.132 58.107 58.200 0.065 0.000 0.876 309 S CB 1.665 64.892 63.200 0.045 0.000 1.105 309 S HN 0.391 nan 8.310 nan 0.000 0.470 310 S N 2.045 117.804 115.700 0.098 0.000 2.507 310 S HA -0.077 4.394 4.470 0.000 0.000 0.235 310 S C 1.595 176.264 174.600 0.115 0.000 0.988 310 S CA 1.185 59.454 58.200 0.115 0.000 0.944 310 S CB -0.563 62.698 63.200 0.102 0.000 0.762 310 S HN 0.907 nan 8.310 nan 0.000 0.526 311 S N 0.659 116.418 115.700 0.099 0.000 2.527 311 S HA 0.107 4.578 4.470 0.000 0.000 0.222 311 S C 0.374 175.038 174.600 0.107 0.000 0.985 311 S CA -0.138 58.118 58.200 0.092 0.000 0.921 311 S CB -0.272 62.969 63.200 0.068 0.000 0.772 311 S HN 0.364 nan 8.310 nan 0.000 0.529 312 E N 2.777 123.060 120.200 0.138 0.000 1.996 312 E HA 0.341 4.691 4.350 0.000 0.000 0.280 312 E C -0.306 176.480 176.600 0.311 0.000 1.092 312 E CA -0.030 56.492 56.400 0.203 0.000 0.862 312 E CB 0.611 30.410 29.700 0.164 0.000 1.066 312 E HN 0.357 nan 8.360 nan 0.000 0.396 313 K N 1.644 122.186 120.400 0.235 0.000 2.123 313 K HA 0.390 4.710 4.320 0.000 0.000 0.248 313 K C 0.033 176.661 176.600 0.047 0.000 0.969 313 K CA -1.272 55.082 56.287 0.111 0.000 0.882 313 K CB 1.628 34.175 32.500 0.078 0.000 1.080 313 K HN 0.234 nan 8.250 nan 0.000 0.441 314 L N 1.428 122.484 121.223 -0.279 0.000 2.265 314 L HA 0.389 4.729 4.340 0.000 0.000 0.288 314 L C -0.732 176.052 176.870 -0.143 0.000 1.058 314 L CA 0.042 54.616 54.840 -0.444 0.000 0.809 314 L CB 0.800 42.294 42.059 -0.942 0.000 1.179 314 L HN 0.743 nan 8.230 nan 0.000 0.429 315 A N 5.659 128.463 122.820 -0.026 0.000 2.355 315 A HA 0.609 4.929 4.320 0.000 0.000 0.324 315 A C -0.667 176.929 177.584 0.021 0.000 1.117 315 A CA -0.789 51.268 52.037 0.034 0.000 0.785 315 A CB 0.805 19.834 19.000 0.049 0.000 1.254 315 A HN 0.709 nan 8.150 nan 0.000 0.453 316 L N 2.218 123.456 121.223 0.026 0.000 2.485 316 L HA 0.012 4.353 4.340 0.000 0.000 0.275 316 L C 0.194 177.061 176.870 -0.005 0.000 1.207 316 L CA 0.144 54.981 54.840 -0.005 0.000 0.855 316 L CB -0.016 42.030 42.059 -0.020 0.000 1.114 316 L HN 0.936 nan 8.230 nan 0.000 0.485 317 N N 1.386 120.077 118.700 -0.015 0.000 2.721 317 N HA -0.200 4.540 4.740 0.000 0.000 0.249 317 N C -0.457 175.061 175.510 0.015 0.000 1.072 317 N CA 0.900 53.948 53.050 -0.003 0.000 0.710 317 N CB -0.897 37.584 38.487 -0.009 0.000 0.993 317 N HN 0.473 nan 8.380 nan 0.000 0.547 318 K N 1.238 121.656 120.400 0.031 0.000 2.578 318 K HA 0.237 4.557 4.320 0.000 0.000 0.250 318 K C -1.289 175.362 176.600 0.085 0.000 0.955 318 K CA -0.592 55.725 56.287 0.050 0.000 0.825 318 K CB 0.925 33.459 32.500 0.057 0.000 1.151 318 K HN -0.091 nan 8.250 nan 0.000 0.432 319 D N 3.295 123.735 120.400 0.068 0.000 2.586 319 D HA -0.103 4.537 4.640 0.000 0.000 0.234 319 D C -0.718 175.657 176.300 0.124 0.000 1.132 319 D CA 0.827 54.874 54.000 0.079 0.000 0.860 319 D CB 0.095 40.913 40.800 0.030 0.000 1.159 319 D HN 0.332 nan 8.370 nan 0.000 0.490 320 F N 2.581 122.528 119.950 -0.006 0.000 2.426 320 F HA 0.240 4.767 4.527 0.000 0.000 0.348 320 F C -0.002 175.793 175.800 -0.007 0.000 1.124 320 F CA -1.110 56.886 58.000 -0.007 0.000 1.008 320 F CB 0.981 39.977 39.000 -0.006 0.000 1.139 320 F HN -0.103 nan 8.300 nan 0.000 0.452 321 K N 6.944 127.010 120.400 -0.556 0.000 2.292 321 K HA 0.309 4.630 4.320 0.000 0.000 0.290 321 K C -0.694 175.674 176.600 -0.387 0.000 1.083 321 K CA 0.161 56.221 56.287 -0.379 0.000 0.918 321 K CB 0.236 32.550 32.500 -0.311 0.000 1.089 321 K HN 0.609 nan 8.250 nan 0.000 0.473 322 L N 2.577 123.732 121.223 -0.112 0.000 2.380 322 L HA 0.250 4.590 4.340 0.000 0.000 0.273 322 L C 0.255 177.181 176.870 0.093 0.000 1.138 322 L CA -0.082 54.808 54.840 0.083 0.000 0.832 322 L CB 0.968 43.147 42.059 0.200 0.000 1.124 322 L HN 0.608 nan 8.230 nan 0.000 0.454 323 T N 0.753 115.377 114.554 0.116 0.000 2.918 323 T HA 0.237 4.587 4.350 0.000 0.000 0.286 323 T C 0.432 175.086 174.700 -0.077 0.000 1.026 323 T CA -0.555 61.562 62.100 0.028 0.000 1.031 323 T CB 2.088 70.949 68.868 -0.012 0.000 1.046 323 T HN 0.493 nan 8.240 nan 0.000 0.479 324 N N 0.177 118.738 118.700 -0.231 0.000 2.317 324 N HA 0.245 4.985 4.740 0.000 0.000 0.199 324 N C 0.531 175.904 175.510 -0.229 0.000 1.145 324 N CA -0.110 52.644 53.050 -0.494 0.000 0.882 324 N CB 0.204 38.318 38.487 -0.622 0.000 1.113 324 N HN 0.818 nan 8.380 nan 0.000 0.486 325 A N 0.283 123.026 122.820 -0.128 0.000 2.531 325 A HA 0.471 4.791 4.320 0.000 0.000 0.236 325 A C 1.471 179.020 177.584 -0.059 0.000 1.062 325 A CA 0.582 52.573 52.037 -0.076 0.000 0.760 325 A CB -0.898 18.072 19.000 -0.051 0.000 0.995 325 A HN 0.558 nan 8.150 nan 0.000 0.501 326 G N 1.615 110.388 108.800 -0.045 0.000 2.672 326 G HA2 -0.368 3.592 3.960 0.000 0.000 0.324 326 G HA3 -0.368 3.592 3.960 0.000 0.000 0.324 326 G C 0.328 175.204 174.900 -0.040 0.000 1.286 326 G CA 1.108 46.187 45.100 -0.035 0.000 1.004 326 G HN 1.800 nan 8.290 nan 0.000 0.548 327 N N 1.953 120.634 118.700 -0.032 0.000 2.696 327 N HA 0.576 5.316 4.740 0.000 0.000 0.246 327 N C -2.643 172.860 175.510 -0.012 0.000 1.057 327 N CA -1.305 51.724 53.050 -0.036 0.000 0.867 327 N CB 1.284 39.741 38.487 -0.050 0.000 1.141 327 N HN 0.343 nan 8.380 nan 0.000 0.517 328 P HA 0.088 nan 4.420 nan 0.000 0.265 328 P C -0.636 176.711 177.300 0.077 0.000 1.187 328 P CA -0.139 62.991 63.100 0.051 0.000 0.766 328 P CB 0.615 32.362 31.700 0.077 0.000 0.820 329 A N 3.326 126.206 122.820 0.101 0.000 2.313 329 A HA 0.213 4.533 4.320 0.000 0.000 0.261 329 A C 0.469 178.167 177.584 0.189 0.000 1.090 329 A CA -0.451 51.658 52.037 0.120 0.000 0.807 329 A CB -0.025 19.045 19.000 0.117 0.000 1.055 329 A HN 0.548 nan 8.150 nan 0.000 0.492 330 N N -0.175 118.659 118.700 0.224 0.000 2.453 330 N HA 0.242 4.982 4.740 0.000 0.000 0.253 330 N C 0.044 175.711 175.510 0.260 0.000 1.252 330 N CA 0.307 53.566 53.050 0.347 0.000 0.917 330 N CB 0.345 39.137 38.487 0.508 0.000 1.117 330 N HN 0.537 nan 8.380 nan 0.000 0.442 334 D N -0.816 119.684 120.400 0.167 0.000 2.218 334 D HA -0.121 4.519 4.640 0.000 0.000 0.204 334 D C 1.801 178.165 176.300 0.106 0.000 0.976 334 D CA 1.600 55.666 54.000 0.109 0.000 0.853 334 D CB -0.543 40.305 40.800 0.081 0.000 0.939 334 D HN 0.403 nan 8.370 nan 0.000 0.481 335 S N -0.731 115.039 115.700 0.116 0.000 2.447 335 S HA -0.158 4.312 4.470 0.000 0.000 0.233 335 S C 0.985 175.633 174.600 0.079 0.000 1.006 335 S CA 0.150 58.392 58.200 0.070 0.000 0.957 335 S CB -0.632 62.581 63.200 0.022 0.000 0.773 335 S HN 0.291 nan 8.310 nan 0.000 0.507 336 Q N 1.997 121.868 119.800 0.118 0.000 2.389 336 Q HA 0.376 4.716 4.340 0.000 0.000 0.244 336 Q C -0.588 175.474 176.000 0.103 0.000 1.056 336 Q CA 0.042 55.913 55.803 0.113 0.000 0.908 336 Q CB 0.493 29.323 28.738 0.154 0.000 1.273 336 Q HN 0.435 nan 8.270 nan 0.000 0.471 337 Q N 2.076 121.928 119.800 0.087 0.000 2.379 337 Q HA 0.425 4.765 4.340 0.000 0.000 0.278 337 Q C -0.380 175.664 176.000 0.073 0.000 1.068 337 Q CA -0.737 55.121 55.803 0.092 0.000 0.816 337 Q CB 2.495 31.294 28.738 0.101 0.000 1.387 337 Q HN 0.609 nan 8.270 nan 0.000 0.413 338 I N 1.293 121.900 120.570 0.060 0.000 2.754 338 I HA 0.043 4.213 4.170 0.000 0.000 0.285 338 I C 0.290 176.380 176.117 -0.046 0.000 1.166 338 I CA 0.685 61.963 61.300 -0.036 0.000 1.417 338 I CB 0.678 38.597 38.000 -0.136 0.000 1.382 338 I HN 0.390 nan 8.210 nan 0.000 0.588 339 T N 5.322 119.833 114.554 -0.071 0.000 2.824 339 T HA 0.473 4.823 4.350 0.000 0.000 0.280 339 T C -0.768 173.983 174.700 0.085 0.000 0.995 339 T CA -0.304 61.849 62.100 0.088 0.000 1.009 339 T CB 0.710 69.647 68.868 0.116 0.000 0.955 339 T HN 0.185 nan 8.240 nan 0.000 0.452 340 Y N 1.806 122.379 120.300 0.455 0.000 2.567 340 Y HA 0.700 5.250 4.550 0.000 0.000 0.333 340 Y C -0.153 176.274 175.900 0.880 0.000 1.106 340 Y CA -1.442 57.012 58.100 0.590 0.000 1.157 340 Y CB 1.340 40.117 38.460 0.528 0.000 1.277 340 Y HN 0.697 nan 8.280 nan 0.000 0.490 341 F N -1.063 119.372 119.950 0.809 0.000 2.576 341 F HA 0.563 5.091 4.527 0.000 0.000 0.313 341 F C -0.996 174.807 175.800 0.004 0.000 1.078 341 F CA -1.285 56.981 58.000 0.445 0.000 0.921 341 F CB 0.940 40.185 39.000 0.409 0.000 1.232 341 F HN 0.475 nan 8.300 nan 0.000 0.459 342 H N 1.348 120.108 119.070 -0.517 0.000 2.610 342 H HA 0.563 5.120 4.556 0.000 0.000 0.336 342 H C -0.965 174.198 175.328 -0.275 0.000 1.087 342 H CA -0.227 55.212 56.048 -1.016 0.000 1.405 342 H CB 1.343 30.419 29.762 -1.143 0.000 1.460 342 H HN 0.762 nan 8.280 nan 0.000 0.538 343 S N 3.607 118.889 115.700 -0.696 0.000 2.571 343 S HA 0.092 4.562 4.470 0.000 0.000 0.238 343 S C 0.434 174.848 174.600 -0.310 0.000 1.153 343 S CA -0.633 57.382 58.200 -0.308 0.000 1.141 343 S CB -0.094 63.140 63.200 0.056 0.000 1.133 343 S HN 0.898 nan 8.310 nan 0.000 0.464 344 H N 3.708 122.498 119.070 -0.466 0.000 2.390 344 H HA -0.034 4.522 4.556 0.000 0.000 0.298 344 H C 0.756 175.946 175.328 -0.229 0.000 1.106 344 H CA 2.437 58.333 56.048 -0.254 0.000 1.297 344 H CB -0.027 29.593 29.762 -0.238 0.000 1.375 344 H HN 0.693 nan 8.280 nan 0.000 0.509 345 F N -0.422 119.578 119.950 0.083 0.000 2.795 345 F HA 0.095 4.622 4.527 0.000 0.000 0.303 345 F C 0.829 176.632 175.800 0.004 0.000 1.186 345 F CA 0.409 58.455 58.000 0.077 0.000 1.415 345 F CB -0.285 38.874 39.000 0.264 0.000 1.106 345 F HN 0.178 nan 8.300 nan 0.000 0.558 346 C N 1.100 120.482 119.300 0.136 0.000 4.167 346 C HA -0.207 4.253 4.460 0.000 0.000 0.302 346 C C 0.649 175.821 174.990 0.304 0.000 1.384 346 C CA 0.809 59.974 59.018 0.246 0.000 2.041 346 C CB -2.902 24.880 27.740 0.070 0.000 1.303 346 C HN 0.589 nan 8.230 nan 0.000 0.718 347 T N -0.667 113.886 114.554 -0.002 0.000 3.071 347 T HA 0.512 4.863 4.350 0.000 0.000 0.311 347 T C 0.405 174.632 174.700 -0.788 0.000 1.042 347 T CA 0.275 62.138 62.100 -0.394 0.000 1.028 347 T CB 0.865 69.436 68.868 -0.496 0.000 1.068 347 T HN 0.392 nan 8.240 nan 0.000 0.451 348 D N 2.507 122.267 120.400 -1.067 0.000 2.379 348 D HA -0.002 4.638 4.640 0.000 0.000 0.243 348 D C 0.769 176.939 176.300 -0.217 0.000 1.088 348 D CA 0.202 53.747 54.000 -0.758 0.000 0.925 348 D CB -0.049 40.417 40.800 -0.557 0.000 0.888 348 D HN 0.577 nan 8.370 nan 0.000 0.529 349 W N -0.228 120.756 121.300 -0.527 0.000 2.863 349 W HA 0.257 4.917 4.660 0.000 0.000 0.258 349 W C -0.075 176.309 176.519 -0.224 0.000 1.298 349 W CA -0.295 56.812 57.345 -0.398 0.000 1.451 349 W CB -0.035 29.133 29.460 -0.486 0.000 1.107 349 W HN -0.175 nan 8.180 nan 0.000 0.641 350 F N 0.030 119.918 119.950 -0.104 0.000 2.538 350 F HA 0.707 5.234 4.527 0.000 0.000 0.325 350 F C 0.141 175.841 175.800 -0.167 0.000 1.066 350 F CA -3.296 54.561 58.000 -0.238 0.000 0.946 350 F CB 0.611 39.286 39.000 -0.542 0.000 1.199 350 F HN -0.316 nan 8.300 nan 0.000 0.473 351 A N 1.288 124.143 122.820 0.058 0.000 2.385 351 A HA 0.587 4.907 4.320 0.000 0.000 0.290 351 A C -1.380 176.382 177.584 0.296 0.000 1.094 351 A CA -0.758 51.299 52.037 0.035 0.000 0.729 351 A CB 0.495 19.089 19.000 -0.677 0.000 1.194 351 A HN 0.623 nan 8.150 nan 0.000 0.442 352 D N 1.921 122.451 120.400 0.216 0.000 2.417 352 D HA 0.344 4.984 4.640 0.000 0.000 0.250 352 D C 0.363 176.711 176.300 0.081 0.000 1.166 352 D CA 0.599 54.690 54.000 0.152 0.000 0.881 352 D CB 0.603 41.390 40.800 -0.023 0.000 1.164 352 D HN 0.486 nan 8.370 nan 0.000 0.467 353 L N 2.478 123.643 121.223 -0.095 0.000 2.467 353 L HA 0.139 4.479 4.340 0.000 0.000 0.270 353 L C 0.658 177.189 176.870 -0.564 0.000 1.205 353 L CA -0.078 54.482 54.840 -0.466 0.000 0.828 353 L CB 0.330 42.041 42.059 -0.580 0.000 1.101 353 L HN 0.363 nan 8.230 nan 0.000 0.479 354 N N 0.026 118.325 118.700 -0.668 0.000 2.372 354 N HA 0.268 5.009 4.740 0.000 0.000 0.285 354 N C -0.573 174.568 175.510 -0.616 0.000 1.008 354 N CA -0.363 52.396 53.050 -0.485 0.000 0.880 354 N CB 0.861 39.228 38.487 -0.201 0.000 1.239 354 N HN 0.340 nan 8.380 nan 0.000 0.484 355 Y N 2.171 122.352 120.300 -0.198 0.000 2.481 355 Y HA 0.438 4.988 4.550 0.000 0.000 0.247 355 Y C 1.404 177.296 175.900 -0.014 0.000 1.151 355 Y CA 0.259 58.300 58.100 -0.098 0.000 1.238 355 Y CB 0.332 38.744 38.460 -0.080 0.000 1.179 355 Y HN 0.776 nan 8.280 nan 0.000 0.524 356 G N 0.932 109.780 108.800 0.080 0.000 2.828 356 G HA2 -0.215 3.745 3.960 0.000 0.000 0.463 356 G HA3 -0.215 3.745 3.960 0.000 0.000 0.463 356 G C -2.749 172.284 174.900 0.222 0.000 1.394 356 G CA -1.380 43.790 45.100 0.118 0.000 0.862 356 G HN -0.004 nan 8.290 nan 0.000 0.540 357 P HA 0.169 nan 4.420 nan 0.000 0.261 357 P C 1.325 178.754 177.300 0.215 0.000 1.173 357 P CA 0.319 63.548 63.100 0.214 0.000 0.760 357 P CB 1.064 32.836 31.700 0.120 0.000 0.783 358 V N 3.435 123.445 119.914 0.160 0.000 2.370 358 V HA -0.280 3.840 4.120 0.000 0.000 0.252 358 V C 1.192 177.303 176.094 0.027 0.000 1.068 358 V CA 2.258 64.570 62.300 0.020 0.000 1.061 358 V CB -0.700 30.909 31.823 -0.358 0.000 0.656 358 V HN 0.541 nan 8.190 nan 0.000 0.455 359 D N -0.858 119.547 120.400 0.009 0.000 2.371 359 D HA -0.028 4.612 4.640 0.000 0.000 0.234 359 D C 1.570 177.878 176.300 0.012 0.000 1.049 359 D CA 0.567 54.566 54.000 -0.001 0.000 0.907 359 D CB 0.258 41.055 40.800 -0.004 0.000 0.891 359 D HN 0.537 nan 8.370 nan 0.000 0.531 360 Q N -1.319 118.504 119.800 0.038 0.000 2.081 360 Q HA 0.344 4.684 4.340 0.000 0.000 0.220 360 Q C 1.569 177.593 176.000 0.039 0.000 0.775 360 Q CA 0.016 55.841 55.803 0.036 0.000 0.983 360 Q CB 0.604 29.373 28.738 0.051 0.000 1.188 360 Q HN 0.084 nan 8.270 nan 0.000 0.458 361 A N 0.366 123.219 122.820 0.054 0.000 1.948 361 A HA -0.157 4.163 4.320 0.000 0.000 0.220 361 A C 2.055 179.552 177.584 -0.146 0.000 1.177 361 A CA 1.945 54.013 52.037 0.051 0.000 0.636 361 A CB -1.111 17.980 19.000 0.152 0.000 0.815 361 A HN 0.438 nan 8.150 nan 0.000 0.449 362 G N -0.789 107.871 108.800 -0.234 0.000 2.479 362 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 362 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 362 G C 1.250 176.183 174.900 0.055 0.000 1.115 362 G CA 1.063 46.041 45.100 -0.204 0.000 0.757 362 G HN 0.572 nan 8.290 nan 0.000 0.560 363 E N 0.642 120.870 120.200 0.046 0.000 2.415 363 E HA 0.035 4.385 4.350 0.000 0.000 0.197 363 E C 1.626 178.270 176.600 0.074 0.000 1.007 363 E CA 0.256 56.696 56.400 0.066 0.000 0.890 363 E CB 0.038 29.762 29.700 0.040 0.000 0.891 363 E HN 0.448 nan 8.360 nan 0.000 0.496 364 S N 2.641 118.399 115.700 0.096 0.000 2.558 364 S HA 0.042 4.512 4.470 0.000 0.000 0.288 364 S C -1.344 173.252 174.600 -0.006 0.000 1.318 364 S CA -0.903 57.332 58.200 0.059 0.000 1.056 364 S CB 1.274 64.544 63.200 0.116 0.000 0.853 364 S HN -0.127 nan 8.310 nan 0.000 0.505 365 P HA -0.091 nan 4.420 nan 0.000 0.217 365 P C 1.492 178.367 177.300 -0.707 0.000 1.150 365 P CA 1.647 64.554 63.100 -0.322 0.000 0.832 365 P CB -0.259 31.310 31.700 -0.217 0.000 0.787 366 A N -0.366 121.860 122.820 -0.990 0.000 1.877 366 A HA -0.231 4.089 4.320 0.000 0.000 0.216 366 A C 2.402 179.820 177.584 -0.277 0.000 1.186 366 A CA 1.608 53.001 52.037 -1.073 0.000 0.620 366 A CB -2.012 16.419 19.000 -0.947 0.000 0.822 366 A HN 0.148 nan 8.150 nan 0.000 0.443 367 Y N 0.676 120.989 120.300 0.021 0.000 2.224 367 Y HA -0.224 4.326 4.550 0.000 0.000 0.289 367 Y C 2.485 178.400 175.900 0.025 0.000 1.146 367 Y CA 2.264 60.470 58.100 0.176 0.000 1.182 367 Y CB -0.301 38.275 38.460 0.193 0.000 0.983 367 Y HN 0.446 nan 8.280 nan 0.000 0.524 368 Q N -0.624 119.138 119.800 -0.063 0.000 2.230 368 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 368 Q C 2.428 178.348 176.000 -0.133 0.000 0.963 368 Q CA 0.991 56.722 55.803 -0.119 0.000 0.866 368 Q CB -0.194 28.533 28.738 -0.019 0.000 0.931 368 Q HN 0.601 nan 8.270 nan 0.000 0.452 369 A N 0.933 123.663 122.820 -0.150 0.000 1.874 369 A HA -0.086 4.234 4.320 0.000 0.000 0.214 369 A C 1.953 179.594 177.584 0.094 0.000 1.189 369 A CA 0.662 52.692 52.037 -0.012 0.000 0.615 369 A CB -0.387 18.512 19.000 -0.170 0.000 0.830 369 A HN 0.313 nan 8.150 nan 0.000 0.443 370 I N -0.636 119.926 120.570 -0.014 0.000 2.546 370 I HA -0.142 4.028 4.170 0.000 0.000 0.255 370 I C 2.547 178.675 176.117 0.018 0.000 1.163 370 I CA 0.910 62.180 61.300 -0.049 0.000 1.457 370 I CB 0.032 37.932 38.000 -0.167 0.000 1.092 370 I HN 0.343 nan 8.210 nan 0.000 0.434 371 A N -0.552 122.158 122.820 -0.185 0.000 2.072 371 A HA -0.195 4.125 4.320 0.000 0.000 0.216 371 A C 1.845 179.374 177.584 -0.093 0.000 1.156 371 A CA 1.563 53.516 52.037 -0.140 0.000 0.701 371 A CB -0.389 18.282 19.000 -0.548 0.000 0.816 371 A HN 0.431 nan 8.150 nan 0.000 0.458 372 D N -0.250 120.107 120.400 -0.071 0.000 2.137 372 D HA 0.085 4.725 4.640 0.000 0.000 0.202 372 D C 2.083 178.385 176.300 0.002 0.000 0.970 372 D CA 1.236 55.200 54.000 -0.062 0.000 0.837 372 D CB -0.109 40.684 40.800 -0.013 0.000 0.981 372 D HN 0.284 nan 8.370 nan 0.000 0.475 373 A N 0.575 123.478 122.820 0.138 0.000 1.933 373 A HA -0.006 4.315 4.320 0.000 0.000 0.218 373 A C 2.306 180.079 177.584 0.315 0.000 1.175 373 A CA 2.045 54.234 52.037 0.254 0.000 0.628 373 A CB -1.003 18.257 19.000 0.433 0.000 0.814 373 A HN 0.307 nan 8.150 nan 0.000 0.444 374 A N 0.102 123.070 122.820 0.246 0.000 1.865 374 A HA -0.208 4.112 4.320 0.000 0.000 0.217 374 A C 2.075 179.646 177.584 -0.022 0.000 1.191 374 A CA 1.910 53.967 52.037 0.033 0.000 0.623 374 A CB -0.558 18.377 19.000 -0.109 0.000 0.826 374 A HN 0.531 nan 8.150 nan 0.000 0.444 375 K N -0.737 119.526 120.400 -0.229 0.000 2.218 375 K HA -0.137 4.183 4.320 0.000 0.000 0.205 375 K C 1.969 178.410 176.600 -0.265 0.000 1.046 375 K CA 0.994 56.949 56.287 -0.555 0.000 0.933 375 K CB -0.424 31.463 32.500 -1.021 0.000 0.728 375 K HN 0.521 nan 8.250 nan 0.000 0.454 376 G N 0.247 108.967 108.800 -0.133 0.000 2.408 376 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 376 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 376 G C 0.957 175.779 174.900 -0.130 0.000 1.150 376 G CA 0.406 45.420 45.100 -0.143 0.000 0.776 376 G HN 0.350 nan 8.290 nan 0.000 0.542 377 W N 0.516 121.867 121.300 0.085 0.000 2.436 377 W HA 0.228 4.888 4.660 0.000 0.000 0.284 377 W C 2.431 179.077 176.519 0.211 0.000 1.225 377 W CA -0.242 57.191 57.345 0.147 0.000 1.271 377 W CB -0.085 29.456 29.460 0.135 0.000 1.114 377 W HN 0.094 nan 8.180 nan 0.000 0.559 378 I N 0.210 120.992 120.570 0.354 0.000 2.252 378 I HA -0.277 3.893 4.170 0.000 0.000 0.245 378 I C 2.533 178.888 176.117 0.397 0.000 1.102 378 I CA 1.366 62.884 61.300 0.362 0.000 1.385 378 I CB -0.866 37.277 38.000 0.238 0.000 1.064 378 I HN -0.057 nan 8.210 nan 0.000 0.414 379 A N 0.413 123.449 122.820 0.360 0.000 2.125 379 A HA -0.131 4.190 4.320 0.000 0.000 0.219 379 A C 2.117 179.840 177.584 0.231 0.000 1.156 379 A CA 1.151 53.361 52.037 0.288 0.000 0.671 379 A CB -0.431 18.717 19.000 0.247 0.000 0.794 379 A HN 0.338 nan 8.150 nan 0.000 0.459 380 R N -1.526 119.133 120.500 0.265 0.000 2.359 380 R HA 0.202 4.542 4.340 0.000 0.000 0.231 380 R C 1.209 177.717 176.300 0.347 0.000 0.913 380 R CA 0.661 56.934 56.100 0.288 0.000 1.075 380 R CB 0.094 30.588 30.300 0.323 0.000 1.087 380 R HN 0.674 nan 8.270 nan 0.000 0.515 381 G N 0.544 109.565 108.800 0.369 0.000 2.238 381 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 381 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 381 G C 0.311 175.493 174.900 0.470 0.000 0.996 381 G CA -0.131 45.205 45.100 0.393 0.000 0.632 381 G HN 0.126 nan 8.290 nan 0.000 0.503 382 V N 2.208 122.422 119.914 0.500 0.000 2.644 382 V HA 0.104 4.225 4.120 0.000 0.000 0.305 382 V C 1.165 177.544 176.094 0.475 0.000 1.053 382 V CA 1.385 63.983 62.300 0.497 0.000 1.186 382 V CB 1.008 33.154 31.823 0.539 0.000 0.895 382 V HN 0.385 nan 8.190 nan 0.000 0.490 383 D N 2.845 123.464 120.400 0.366 0.000 2.360 383 D HA 0.278 4.918 4.640 0.000 0.000 0.210 383 D C 0.714 176.831 176.300 -0.305 0.000 1.047 383 D CA 1.067 55.169 54.000 0.170 0.000 0.854 383 D CB 1.212 42.135 40.800 0.205 0.000 0.936 383 D HN 0.776 nan 8.370 nan 0.000 0.514 384 G N 0.108 108.740 108.800 -0.280 0.000 2.368 384 G HA2 0.454 4.414 3.960 0.000 0.000 0.293 384 G HA3 0.454 4.414 3.960 0.000 0.000 0.293 384 G C -1.860 172.851 174.900 -0.315 0.000 1.467 384 G CA -0.812 43.727 45.100 -0.934 0.000 0.804 384 G HN 0.004 nan 8.290 nan 0.000 0.535 385 L N 0.226 121.268 121.223 -0.302 0.000 2.341 385 L HA 0.761 5.101 4.340 0.000 0.000 0.267 385 L C 0.042 176.859 176.870 -0.088 0.000 1.009 385 L CA -1.204 53.622 54.840 -0.024 0.000 0.819 385 L CB 2.361 44.501 42.059 0.135 0.000 1.323 385 L HN 0.509 nan 8.230 nan 0.000 0.425 386 R N 2.832 123.313 120.500 -0.033 0.000 2.360 386 R HA 0.546 4.887 4.340 0.000 0.000 0.318 386 R C -1.664 174.659 176.300 0.038 0.000 0.950 386 R CA -0.536 55.471 56.100 -0.156 0.000 0.837 386 R CB 0.975 30.961 30.300 -0.523 0.000 1.165 386 R HN 0.632 nan 8.270 nan 0.000 0.458 387 L N 3.560 124.814 121.223 0.053 0.000 2.292 387 L HA 0.332 4.672 4.340 0.000 0.000 0.284 387 L C 0.341 177.281 176.870 0.116 0.000 1.065 387 L CA -0.759 54.165 54.840 0.140 0.000 0.806 387 L CB 1.320 43.473 42.059 0.157 0.000 1.175 387 L HN 0.588 nan 8.230 nan 0.000 0.431 388 D N 2.521 123.010 120.400 0.147 0.000 2.225 388 D HA 0.449 5.090 4.640 0.000 0.000 0.249 388 D C 0.534 176.886 176.300 0.087 0.000 1.052 388 D CA 0.081 54.159 54.000 0.129 0.000 0.909 388 D CB 1.383 42.275 40.800 0.152 0.000 1.186 388 D HN 0.774 nan 8.370 nan 0.000 0.431 389 A N 2.241 125.119 122.820 0.097 0.000 2.462 389 A HA -0.173 4.148 4.320 0.000 0.000 0.294 389 A C 1.414 179.001 177.584 0.006 0.000 1.461 389 A CA 0.987 53.090 52.037 0.110 0.000 0.765 389 A CB -2.245 17.008 19.000 0.422 0.000 1.071 389 A HN 1.088 nan 8.150 nan 0.000 0.401 390 V N -1.360 118.522 119.914 -0.053 0.000 2.970 390 V HA -0.133 3.988 4.120 0.000 0.000 0.260 390 V C 1.812 177.888 176.094 -0.030 0.000 1.100 390 V CA 2.195 64.492 62.300 -0.006 0.000 1.122 390 V CB -0.670 31.166 31.823 0.020 0.000 0.721 390 V HN 0.943 nan 8.190 nan 0.000 0.483 391 K N -1.301 118.926 120.400 -0.287 0.000 2.444 391 K HA 0.090 4.410 4.320 0.000 0.000 0.193 391 K C 1.228 177.628 176.600 -0.334 0.000 1.024 391 K CA 0.550 56.662 56.287 -0.292 0.000 1.077 391 K CB -0.194 31.967 32.500 -0.565 0.000 0.833 391 K HN 0.542 nan 8.250 nan 0.000 0.517 392 H N 0.126 119.122 119.070 -0.123 0.000 2.893 392 H HA 0.265 4.821 4.556 0.000 0.000 0.270 392 H C 1.540 176.774 175.328 -0.156 0.000 1.095 392 H CA -0.314 55.558 56.048 -0.294 0.000 1.186 392 H CB 0.234 29.679 29.762 -0.529 0.000 1.562 392 H HN 0.108 nan 8.280 nan 0.000 0.536 393 I N 0.108 120.708 120.570 0.051 0.000 2.099 393 I HA -0.268 3.902 4.170 0.000 0.000 0.239 393 I C 0.359 176.442 176.117 -0.057 0.000 1.066 393 I CA 1.493 62.783 61.300 -0.016 0.000 1.324 393 I CB -0.179 37.757 38.000 -0.107 0.000 1.037 393 I HN 0.025 nan 8.210 nan 0.000 0.401 394 Y N -0.216 120.070 120.300 -0.023 0.000 2.308 394 Y HA 0.094 4.644 4.550 0.000 0.000 0.329 394 Y C 1.301 177.266 175.900 0.109 0.000 1.111 394 Y CA -0.188 57.939 58.100 0.046 0.000 1.179 394 Y CB 0.654 39.123 38.460 0.015 0.000 1.201 394 Y HN -0.014 nan 8.280 nan 0.000 0.483 395 H N 0.850 120.028 119.070 0.179 0.000 2.321 395 H HA -0.177 4.379 4.556 0.000 0.000 0.295 395 H C 0.965 176.405 175.328 0.187 0.000 1.102 395 H CA 1.941 58.103 56.048 0.190 0.000 1.266 395 H CB 0.053 29.926 29.762 0.185 0.000 1.363 395 H HN 0.437 nan 8.280 nan 0.000 0.492 396 S N 0.260 116.079 115.700 0.198 0.000 2.430 396 S HA -0.003 4.467 4.470 0.000 0.000 0.282 396 S C 1.060 175.707 174.600 0.078 0.000 1.186 396 S CA -0.043 58.221 58.200 0.107 0.000 1.060 396 S CB 0.159 63.430 63.200 0.118 0.000 0.966 396 S HN 0.658 nan 8.310 nan 0.000 0.501 397 E N 2.910 123.137 120.200 0.044 0.000 2.511 397 E HA -0.040 4.310 4.350 0.000 0.000 0.196 397 E C 1.022 177.679 176.600 0.094 0.000 1.066 397 E CA 0.966 57.406 56.400 0.067 0.000 0.871 397 E CB -0.173 29.515 29.700 -0.019 0.000 0.863 397 E HN 0.694 nan 8.360 nan 0.000 0.520 398 T N -2.332 112.247 114.554 0.041 0.000 3.003 398 T HA 0.111 4.461 4.350 0.000 0.000 0.261 398 T C 1.019 175.705 174.700 -0.023 0.000 1.003 398 T CA 0.041 62.148 62.100 0.012 0.000 0.917 398 T CB 0.237 69.114 68.868 0.015 0.000 1.084 398 T HN 0.177 nan 8.240 nan 0.000 0.522 399 S N 1.437 117.126 115.700 -0.019 0.000 2.641 399 S HA 0.305 4.775 4.470 0.000 0.000 0.261 399 S C 0.232 174.771 174.600 -0.103 0.000 1.257 399 S CA -0.696 57.481 58.200 -0.040 0.000 0.983 399 S CB 0.599 63.790 63.200 -0.016 0.000 0.990 399 S HN 0.363 nan 8.310 nan 0.000 0.572 400 E N 0.136 120.271 120.200 -0.109 0.000 2.434 400 E HA 0.176 4.526 4.350 0.000 0.000 0.243 400 E C 0.357 176.848 176.600 -0.181 0.000 1.250 400 E CA -0.085 56.227 56.400 -0.146 0.000 1.568 400 E CB 0.123 29.764 29.700 -0.098 0.000 1.435 400 E HN 0.650 nan 8.360 nan 0.000 0.432 401 E N 0.022 120.084 120.200 -0.231 0.000 2.152 401 E HA 0.009 4.359 4.350 0.000 0.000 0.195 401 E C 1.278 177.681 176.600 -0.328 0.000 0.934 401 E CA 0.224 56.379 56.400 -0.409 0.000 0.869 401 E CB 0.199 29.514 29.700 -0.641 0.000 0.842 401 E HN 0.236 nan 8.360 nan 0.000 0.472 402 N N 1.237 119.833 118.700 -0.173 0.000 2.120 402 N HA -0.106 4.634 4.740 0.000 0.000 0.188 402 N C -1.137 174.360 175.510 -0.022 0.000 1.024 402 N CA 1.001 54.059 53.050 0.015 0.000 0.852 402 N CB -0.458 38.106 38.487 0.128 0.000 1.003 402 N HN 0.040 nan 8.380 nan 0.000 0.424 403 P HA -0.135 nan 4.420 nan 0.000 0.216 403 P C 1.133 178.374 177.300 -0.099 0.000 1.153 403 P CA 1.023 63.978 63.100 -0.241 0.000 0.844 403 P CB 0.076 31.547 31.700 -0.381 0.000 0.787 404 R N -1.183 119.257 120.500 -0.100 0.000 2.081 404 R HA -0.143 4.198 4.340 0.000 0.000 0.235 404 R C 2.162 178.444 176.300 -0.031 0.000 1.131 404 R CA 1.304 57.362 56.100 -0.069 0.000 0.960 404 R CB -0.902 29.342 30.300 -0.093 0.000 0.856 404 R HN 0.113 nan 8.270 nan 0.000 0.436 405 F N 1.276 121.143 119.950 -0.139 0.000 2.102 405 F HA -0.162 4.365 4.527 0.000 0.000 0.298 405 F C 1.838 177.636 175.800 -0.003 0.000 1.105 405 F CA 1.444 59.383 58.000 -0.101 0.000 1.239 405 F CB -0.250 38.712 39.000 -0.064 0.000 0.991 405 F HN -0.034 nan 8.300 nan 0.000 0.474 406 L N 0.180 121.452 121.223 0.082 0.000 2.046 406 L HA -0.174 4.166 4.340 0.000 0.000 0.208 406 L C 1.739 178.644 176.870 0.059 0.000 1.077 406 L CA 1.114 56.010 54.840 0.093 0.000 0.747 406 L CB -0.831 41.330 42.059 0.170 0.000 0.896 406 L HN 0.035 nan 8.230 nan 0.000 0.432 410 Y N 2.199 122.388 120.300 -0.185 0.000 2.114 410 Y HA -0.180 4.370 4.550 0.000 0.000 0.282 410 Y C 2.184 177.971 175.900 -0.188 0.000 1.165 410 Y CA 2.844 60.806 58.100 -0.230 0.000 1.148 410 Y CB -0.262 38.137 38.460 -0.102 0.000 0.972 410 Y HN 0.329 nan 8.280 nan 0.000 0.504 411 E N 0.127 120.242 120.200 -0.141 0.000 2.077 411 E HA -0.159 4.191 4.350 0.000 0.000 0.193 411 E C 0.607 177.080 176.600 -0.212 0.000 0.989 411 E CA 0.914 57.222 56.400 -0.153 0.000 0.800 411 E CB -0.164 29.528 29.700 -0.014 0.000 0.746 411 E HN 0.504 nan 8.360 nan 0.000 0.452 415 A N 0.978 123.729 122.820 -0.116 0.000 1.884 415 A HA -0.239 4.081 4.320 0.000 0.000 0.219 415 A C 1.810 179.387 177.584 -0.013 0.000 1.197 415 A CA 1.992 54.004 52.037 -0.042 0.000 0.637 415 A CB -1.334 17.647 19.000 -0.033 0.000 0.827 415 A HN 0.628 nan 8.150 nan 0.000 0.450 416 Y N -1.413 118.806 120.300 -0.135 0.000 2.128 416 Y HA -0.296 4.254 4.550 0.000 0.000 0.284 416 Y C 2.293 178.161 175.900 -0.054 0.000 1.154 416 Y CA 2.258 60.294 58.100 -0.107 0.000 1.149 416 Y CB -0.705 37.660 38.460 -0.159 0.000 0.976 416 Y HN 0.448 nan 8.280 nan 0.000 0.505 417 Y N 1.357 121.565 120.300 -0.153 0.000 2.114 417 Y HA -0.289 4.261 4.550 0.000 0.000 0.282 417 Y C 2.185 178.065 175.900 -0.034 0.000 1.165 417 Y CA 2.320 60.332 58.100 -0.147 0.000 1.148 417 Y CB -0.450 37.881 38.460 -0.215 0.000 0.972 417 Y HN 0.125 nan 8.280 nan 0.000 0.504 418 K N -0.367 119.990 120.400 -0.073 0.000 2.103 418 K HA -0.197 4.123 4.320 0.000 0.000 0.204 418 K C 2.119 178.627 176.600 -0.154 0.000 1.052 418 K CA 1.244 57.462 56.287 -0.116 0.000 0.945 418 K CB -0.274 32.209 32.500 -0.027 0.000 0.722 418 K HN 0.410 nan 8.250 nan 0.000 0.443 419 Q N 0.928 120.623 119.800 -0.176 0.000 2.508 419 Q HA -0.112 4.229 4.340 0.000 0.000 0.214 419 Q C 0.488 176.332 176.000 -0.261 0.000 0.979 419 Q CA 0.981 56.662 55.803 -0.204 0.000 0.911 419 Q CB 0.351 28.957 28.738 -0.220 0.000 0.969 419 Q HN -0.023 nan 8.270 nan 0.000 0.504 420 K N -0.304 119.922 120.400 -0.290 0.000 2.576 420 K HA 0.179 4.500 4.320 0.000 0.000 0.209 420 K C -0.248 176.195 176.600 -0.263 0.000 1.049 420 K CA 0.453 56.587 56.287 -0.256 0.000 1.140 420 K CB 0.733 33.093 32.500 -0.233 0.000 0.871 420 K HN 0.253 nan 8.250 nan 0.000 0.479 421 G N 2.551 111.191 108.800 -0.266 0.000 2.636 421 G HA2 -0.196 3.765 3.960 0.000 0.000 0.261 421 G HA3 -0.196 3.765 3.960 0.000 0.000 0.261 421 G C -0.931 173.622 174.900 -0.579 0.000 1.018 421 G CA -0.326 44.578 45.100 -0.327 0.000 1.308 421 G HN 0.448 nan 8.290 nan 0.000 0.514 422 H N 0.626 119.531 119.070 -0.275 0.000 3.154 422 H HA 0.295 4.851 4.556 0.000 0.000 0.330 422 H C 1.117 176.339 175.328 -0.177 0.000 1.033 422 H CA 0.099 55.954 56.048 -0.323 0.000 1.393 422 H CB 1.235 30.502 29.762 -0.825 0.000 1.951 422 H HN 0.528 nan 8.280 nan 0.000 0.466 423 T N -1.227 113.347 114.554 0.033 0.000 3.054 423 T HA -0.039 4.311 4.350 0.000 0.000 0.259 423 T C 0.706 175.467 174.700 0.102 0.000 1.092 423 T CA 0.044 62.170 62.100 0.044 0.000 1.121 423 T CB 0.466 69.352 68.868 0.029 0.000 0.912 423 T HN 0.370 nan 8.240 nan 0.000 0.489 424 D N 1.947 122.441 120.400 0.157 0.000 2.372 424 D HA 0.138 4.778 4.640 0.000 0.000 0.243 424 D C -0.429 176.080 176.300 0.348 0.000 1.121 424 D CA -0.254 53.883 54.000 0.228 0.000 0.898 424 D CB 0.504 41.463 40.800 0.264 0.000 1.202 424 D HN 0.053 nan 8.370 nan 0.000 0.428 425 D N 1.727 122.305 120.400 0.296 0.000 2.304 425 D HA 0.100 4.740 4.640 0.000 0.000 0.247 425 D C -0.176 176.300 176.300 0.294 0.000 1.089 425 D CA -0.213 53.978 54.000 0.319 0.000 0.910 425 D CB 0.488 41.431 40.800 0.239 0.000 1.199 425 D HN 0.279 nan 8.370 nan 0.000 0.426 426 F N 2.134 122.074 119.950 -0.016 0.000 2.471 426 F HA 0.131 4.658 4.527 0.000 0.000 0.353 426 F C -0.004 175.746 175.800 -0.083 0.000 1.113 426 F CA -0.320 57.411 58.000 -0.448 0.000 1.262 426 F CB 0.344 38.988 39.000 -0.592 0.000 1.146 426 F HN 0.255 nan 8.300 nan 0.000 0.578 430 G N 5.242 113.825 108.800 -0.362 0.000 2.434 430 G HA2 0.546 4.507 3.960 0.000 0.000 0.330 430 G HA3 0.546 4.507 3.960 0.000 0.000 0.330 430 G C -0.888 173.956 174.900 -0.093 0.000 1.155 430 G CA -0.389 44.603 45.100 -0.180 0.000 0.917 430 G HN 0.599 nan 8.290 nan 0.000 0.493 431 E N 1.000 121.224 120.200 0.039 0.000 2.141 431 E HA 0.377 4.727 4.350 0.000 0.000 0.259 431 E C -1.213 175.392 176.600 0.008 0.000 0.883 431 E CA -0.458 56.067 56.400 0.208 0.000 0.744 431 E CB 1.522 31.384 29.700 0.270 0.000 1.150 431 E HN 0.115 nan 8.360 nan 0.000 0.420 432 V N 6.632 126.534 119.914 -0.020 0.000 2.257 432 V HA 0.119 4.239 4.120 0.000 0.000 0.269 432 V C 0.160 176.179 176.094 -0.126 0.000 1.040 432 V CA -0.674 61.462 62.300 -0.274 0.000 0.813 432 V CB 0.868 32.356 31.823 -0.558 0.000 1.065 432 V HN 0.643 nan 8.190 nan 0.000 0.457 433 L N 5.638 126.664 121.223 -0.329 0.000 2.388 433 L HA 0.348 4.688 4.340 0.000 0.000 0.252 433 L C 0.375 177.048 176.870 -0.328 0.000 1.357 433 L CA 1.135 55.566 54.840 -0.681 0.000 1.214 433 L CB -1.118 40.552 42.059 -0.649 0.000 1.392 433 L HN 0.701 nan 8.230 nan 0.000 0.432 434 S N 0.551 116.166 115.700 -0.142 0.000 2.776 434 S HA 0.502 4.972 4.470 0.000 0.000 0.292 434 S C -0.880 173.762 174.600 0.069 0.000 1.187 434 S CA -0.993 57.189 58.200 -0.031 0.000 0.834 434 S CB 1.344 64.491 63.200 -0.089 0.000 1.199 434 S HN 0.284 nan 8.310 nan 0.000 0.514 435 E N 0.959 121.188 120.200 0.048 0.000 2.374 435 E HA 0.123 4.473 4.350 0.000 0.000 0.260 435 E C 0.879 177.421 176.600 -0.096 0.000 1.101 435 E CA -0.088 56.331 56.400 0.032 0.000 0.907 435 E CB 0.228 29.922 29.700 -0.011 0.000 1.014 435 E HN 0.828 nan 8.360 nan 0.000 0.427 436 Y N 1.928 122.152 120.300 -0.126 0.000 2.096 436 Y HA -0.340 4.210 4.550 0.000 0.000 0.276 436 Y C 1.441 177.366 175.900 0.042 0.000 1.209 436 Y CA 2.208 60.265 58.100 -0.072 0.000 1.137 436 Y CB -0.649 37.543 38.460 -0.447 0.000 0.956 436 Y HN 0.494 nan 8.280 nan 0.000 0.506 437 D N -0.144 119.573 120.400 -1.138 0.000 2.264 437 D HA -0.153 4.487 4.640 0.000 0.000 0.208 437 D C 1.256 177.425 176.300 -0.218 0.000 0.966 437 D CA 1.258 54.890 54.000 -0.613 0.000 0.864 437 D CB -0.353 40.009 40.800 -0.731 0.000 0.933 437 D HN 0.459 nan 8.370 nan 0.000 0.499 438 K N 0.167 120.453 120.400 -0.189 0.000 2.352 438 K HA 0.152 4.472 4.320 0.000 0.000 0.194 438 K C 2.101 178.679 176.600 -0.036 0.000 1.038 438 K CA 0.074 56.311 56.287 -0.083 0.000 1.023 438 K CB 0.584 33.030 32.500 -0.091 0.000 0.840 438 K HN 0.161 nan 8.250 nan 0.000 0.519 439 V N 1.504 121.389 119.914 -0.048 0.000 2.379 439 V HA -0.076 4.045 4.120 0.000 0.000 0.243 439 V C 2.435 178.498 176.094 -0.051 0.000 1.035 439 V CA 1.590 63.843 62.300 -0.079 0.000 1.035 439 V CB -0.697 31.093 31.823 -0.056 0.000 0.673 439 V HN 0.187 nan 8.190 nan 0.000 0.457 440 A N 1.703 124.577 122.820 0.091 0.000 1.909 440 A HA -0.224 4.096 4.320 0.000 0.000 0.221 440 A C 0.694 178.057 177.584 -0.367 0.000 1.223 440 A CA 2.657 54.797 52.037 0.172 0.000 0.658 440 A CB -2.219 17.021 19.000 0.401 0.000 0.831 440 A HN 0.579 nan 8.150 nan 0.000 0.462 441 P HA -0.149 nan 4.420 nan 0.000 0.228 441 P C 0.601 177.535 177.300 -0.609 0.000 1.151 441 P CA 1.021 63.401 63.100 -1.200 0.000 0.770 441 P CB -0.278 31.033 31.700 -0.649 0.000 0.786 442 Y N -1.992 118.048 120.300 -0.434 0.000 2.561 442 Y HA -0.022 4.528 4.550 0.000 0.000 0.291 442 Y C 2.283 177.990 175.900 -0.322 0.000 1.141 442 Y CA 0.650 58.546 58.100 -0.339 0.000 1.303 442 Y CB -1.057 37.192 38.460 -0.353 0.000 1.015 442 Y HN -0.056 nan 8.280 nan 0.000 0.547 443 Y N -0.221 120.005 120.300 -0.125 0.000 2.483 443 Y HA -0.207 4.344 4.550 0.000 0.000 0.291 443 Y C 2.190 178.049 175.900 -0.068 0.000 1.143 443 Y CA 0.615 58.661 58.100 -0.090 0.000 1.289 443 Y CB 0.076 38.523 38.460 -0.023 0.000 0.983 443 Y HN -0.088 nan 8.280 nan 0.000 0.556 444 K N -0.447 119.979 120.400 0.043 0.000 2.209 444 K HA -0.090 4.230 4.320 0.000 0.000 0.204 444 K C 2.052 178.638 176.600 -0.024 0.000 1.048 444 K CA 1.218 57.525 56.287 0.033 0.000 0.940 444 K CB -0.379 32.118 32.500 -0.006 0.000 0.729 444 K HN 0.450 nan 8.250 nan 0.000 0.451 445 G N 0.063 108.823 108.800 -0.067 0.000 2.645 445 G HA2 0.143 4.103 3.960 0.000 0.000 0.207 445 G HA3 0.143 4.103 3.960 0.000 0.000 0.207 445 G C 0.629 175.473 174.900 -0.092 0.000 1.145 445 G CA -0.206 44.859 45.100 -0.058 0.000 0.831 445 G HN 0.040 nan 8.290 nan 0.000 0.563 446 L N 0.889 122.033 121.223 -0.133 0.000 2.330 446 L HA 0.368 4.708 4.340 0.000 0.000 0.271 446 L C -1.420 175.290 176.870 -0.265 0.000 1.013 446 L CA -2.113 52.571 54.840 -0.261 0.000 0.816 446 L CB 2.725 44.642 42.059 -0.236 0.000 1.287 446 L HN -0.074 nan 8.230 nan 0.000 0.435 447 P HA -0.012 nan 4.420 nan 0.000 0.222 447 P C 0.014 177.186 177.300 -0.213 0.000 1.153 447 P CA 0.644 63.537 63.100 -0.345 0.000 0.798 447 P CB 0.673 32.039 31.700 -0.557 0.000 0.796 448 A N -0.269 122.325 122.820 -0.376 0.000 2.435 448 A HA 0.756 5.076 4.320 0.000 0.000 0.304 448 A C -1.153 176.137 177.584 -0.490 0.000 1.064 448 A CA -0.616 51.192 52.037 -0.382 0.000 0.727 448 A CB 1.147 19.743 19.000 -0.673 0.000 1.284 448 A HN 0.025 nan 8.150 nan 0.000 0.415 449 L N 0.622 121.550 121.223 -0.491 0.000 2.465 449 L HA 0.534 4.875 4.340 0.000 0.000 0.257 449 L C -1.300 175.234 176.870 -0.560 0.000 0.988 449 L CA -0.542 53.939 54.840 -0.598 0.000 0.827 449 L CB 2.077 43.672 42.059 -0.773 0.000 1.397 449 L HN 0.692 nan 8.230 nan 0.000 0.410 450 F N 0.887 120.574 119.950 -0.438 0.000 2.443 450 F HA 0.186 4.713 4.527 0.000 0.000 0.353 450 F C 0.938 176.364 175.800 -0.624 0.000 1.101 450 F CA -0.127 57.501 58.000 -0.620 0.000 1.226 450 F CB 0.685 39.137 39.000 -0.914 0.000 1.140 450 F HN 0.308 nan 8.300 nan 0.000 0.557 451 E N 4.405 124.439 120.200 -0.276 0.000 1.986 451 E HA 0.090 4.441 4.350 0.000 0.000 0.264 451 E C 0.210 176.691 176.600 -0.198 0.000 1.023 451 E CA -0.045 56.287 56.400 -0.114 0.000 0.834 451 E CB 0.251 29.999 29.700 0.081 0.000 1.111 451 E HN 0.606 nan 8.360 nan 0.000 0.417 452 F N 0.361 120.286 119.950 -0.042 0.000 2.512 452 F HA -0.082 4.445 4.527 0.000 0.000 0.296 452 F C 2.313 177.776 175.800 -0.562 0.000 1.110 452 F CA 0.334 58.160 58.000 -0.291 0.000 1.446 452 F CB 0.315 39.059 39.000 -0.426 0.000 1.092 452 F HN 0.282 nan 8.300 nan 0.000 0.554 453 S N 0.127 115.758 115.700 -0.114 0.000 2.447 453 S HA -0.151 4.319 4.470 0.000 0.000 0.233 453 S C 1.756 176.528 174.600 0.287 0.000 1.006 453 S CA 0.558 58.763 58.200 0.008 0.000 0.957 453 S CB -0.561 62.563 63.200 -0.127 0.000 0.773 453 S HN 0.332 nan 8.310 nan 0.000 0.507 454 F N 1.866 121.936 119.950 0.200 0.000 2.010 454 F HA -0.161 4.366 4.527 0.000 0.000 0.296 454 F C 2.143 178.241 175.800 0.498 0.000 1.146 454 F CA 1.651 59.866 58.000 0.358 0.000 1.181 454 F CB -0.635 38.547 39.000 0.304 0.000 0.965 454 F HN 0.342 nan 8.300 nan 0.000 0.480 455 W N -0.351 121.158 121.300 0.348 0.000 2.342 455 W HA -0.324 4.336 4.660 0.000 0.000 0.297 455 W C 2.090 178.831 176.519 0.369 0.000 1.213 455 W CA 1.377 58.894 57.345 0.287 0.000 1.251 455 W CB -0.474 29.154 29.460 0.280 0.000 1.136 455 W HN 0.145 nan 8.180 nan 0.000 0.526 456 Y N 0.837 121.243 120.300 0.177 0.000 2.181 456 Y HA -0.212 4.338 4.550 0.000 0.000 0.288 456 Y C 2.683 178.599 175.900 0.027 0.000 1.146 456 Y CA 1.259 59.353 58.100 -0.010 0.000 1.164 456 Y CB -1.275 37.244 38.460 0.098 0.000 0.982 456 Y HN -0.056 nan 8.280 nan 0.000 0.515 457 R N -0.625 120.083 120.500 0.347 0.000 2.075 457 R HA -0.059 4.281 4.340 0.000 0.000 0.226 457 R C 2.283 178.812 176.300 0.381 0.000 1.114 457 R CA 0.516 56.849 56.100 0.389 0.000 0.972 457 R CB -1.260 29.310 30.300 0.449 0.000 0.869 457 R HN 0.313 nan 8.270 nan 0.000 0.437 458 L N 2.039 123.418 121.223 0.260 0.000 2.056 458 L HA -0.098 4.242 4.340 0.000 0.000 0.207 458 L C 2.323 179.078 176.870 -0.192 0.000 1.078 458 L CA 1.860 56.688 54.840 -0.020 0.000 0.749 458 L CB -0.567 41.483 42.059 -0.015 0.000 0.901 458 L HN 0.165 nan 8.230 nan 0.000 0.433 459 E N -1.039 118.939 120.200 -0.370 0.000 2.028 459 E HA -0.302 4.048 4.350 0.000 0.000 0.191 459 E C 2.151 178.610 176.600 -0.234 0.000 0.988 459 E CA 1.703 57.754 56.400 -0.583 0.000 0.799 459 E CB -0.747 28.210 29.700 -1.239 0.000 0.755 459 E HN 0.621 nan 8.360 nan 0.000 0.447 460 W N 1.648 122.800 121.300 -0.247 0.000 2.335 460 W HA -0.107 4.554 4.660 0.000 0.000 0.311 460 W C 2.230 178.717 176.519 -0.053 0.000 1.213 460 W CA 2.933 60.207 57.345 -0.118 0.000 1.274 460 W CB -0.842 28.588 29.460 -0.050 0.000 1.148 460 W HN 0.183 nan 8.180 nan 0.000 0.498 461 G N 0.765 109.660 108.800 0.158 0.000 2.469 461 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 461 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 461 G C 1.506 176.297 174.900 -0.182 0.000 1.150 461 G CA 1.557 46.699 45.100 0.070 0.000 0.763 461 G HN 0.381 nan 8.290 nan 0.000 0.561 462 I N 0.708 121.046 120.570 -0.387 0.000 2.353 462 I HA -0.104 4.066 4.170 0.000 0.000 0.248 462 I C 2.342 178.296 176.117 -0.272 0.000 1.119 462 I CA 0.665 61.706 61.300 -0.432 0.000 1.417 462 I CB -0.227 37.446 38.000 -0.545 0.000 1.078 462 I HN 0.082 nan 8.210 nan 0.000 0.421 463 N N 1.403 119.923 118.700 -0.301 0.000 2.216 463 N HA -0.110 4.630 4.740 0.000 0.000 0.183 463 N C 0.870 176.211 175.510 -0.283 0.000 1.017 463 N CA 1.121 54.019 53.050 -0.254 0.000 0.861 463 N CB -0.393 37.956 38.487 -0.230 0.000 0.986 463 N HN 0.367 nan 8.380 nan 0.000 0.428 464 N N 0.265 118.671 118.700 -0.490 0.000 2.279 464 N HA 0.116 4.856 4.740 0.000 0.000 0.226 464 N C -0.797 174.514 175.510 -0.332 0.000 1.126 464 N CA -0.043 52.694 53.050 -0.522 0.000 0.846 464 N CB 0.336 38.185 38.487 -1.063 0.000 1.050 464 N HN -0.174 nan 8.380 nan 0.000 0.502 465 S N 0.440 116.042 115.700 -0.163 0.000 3.242 465 S HA -0.161 4.309 4.470 0.000 0.000 0.357 465 S C -0.427 174.182 174.600 0.016 0.000 0.897 465 S CA 0.724 58.922 58.200 -0.003 0.000 1.349 465 S CB -1.290 61.910 63.200 -0.001 0.000 0.981 465 S HN 0.418 nan 8.310 nan 0.000 0.558 466 T N 0.537 115.153 114.554 0.104 0.000 3.262 466 T HA 0.459 4.809 4.350 0.000 0.000 0.336 466 T C 1.076 175.978 174.700 0.338 0.000 0.911 466 T CA -0.201 62.007 62.100 0.180 0.000 1.154 466 T CB 1.338 70.304 68.868 0.163 0.000 1.007 466 T HN 0.496 nan 8.240 nan 0.000 0.488 467 G N 0.318 109.191 108.800 0.123 0.000 2.608 467 G HA2 -0.061 3.899 3.960 0.000 0.000 0.210 467 G HA3 -0.061 3.899 3.960 0.000 0.000 0.210 467 G C 1.932 176.816 174.900 -0.028 0.000 1.139 467 G CA 0.596 45.570 45.100 -0.210 0.000 0.812 467 G HN 0.886 nan 8.290 nan 0.000 0.529 468 C N -0.703 118.562 119.300 -0.057 0.000 2.409 468 C HA 0.036 4.496 4.460 0.000 0.000 0.305 468 C C 1.939 176.833 174.990 -0.160 0.000 1.488 468 C CA 0.179 59.119 59.018 -0.130 0.000 1.765 468 C CB -1.734 25.862 27.740 -0.240 0.000 1.649 468 C HN 0.375 nan 8.230 nan 0.000 0.581 469 Y N -2.285 118.132 120.300 0.196 0.000 2.535 469 Y HA 0.246 4.796 4.550 0.000 0.000 0.264 469 Y C 2.098 178.114 175.900 0.192 0.000 1.087 469 Y CA -0.227 57.984 58.100 0.185 0.000 1.285 469 Y CB -0.901 37.695 38.460 0.227 0.000 1.200 469 Y HN 0.231 nan 8.280 nan 0.000 0.514 470 F N 1.326 121.423 119.950 0.246 0.000 2.021 470 F HA -0.377 4.150 4.527 0.000 0.000 0.297 470 F C 2.476 178.318 175.800 0.070 0.000 1.152 470 F CA 2.094 60.201 58.000 0.179 0.000 1.201 470 F CB -0.926 38.203 39.000 0.214 0.000 0.951 470 F HN 0.003 nan 8.300 nan 0.000 0.504 471 A N -0.084 122.823 122.820 0.143 0.000 1.940 471 A HA -0.334 3.986 4.320 0.000 0.000 0.221 471 A C 2.373 179.877 177.584 -0.133 0.000 1.190 471 A CA 2.320 54.341 52.037 -0.027 0.000 0.647 471 A CB -1.053 18.075 19.000 0.212 0.000 0.821 471 A HN 0.537 nan 8.150 nan 0.000 0.457 472 K N -0.546 119.827 120.400 -0.045 0.000 2.002 472 K HA -0.216 4.104 4.320 0.000 0.000 0.209 472 K C 1.542 177.979 176.600 -0.272 0.000 1.048 472 K CA 1.837 58.074 56.287 -0.083 0.000 0.930 472 K CB -0.433 32.093 32.500 0.043 0.000 0.714 472 K HN 0.495 nan 8.250 nan 0.000 0.438 473 D N 1.295 121.493 120.400 -0.336 0.000 2.108 473 D HA -0.221 4.419 4.640 0.000 0.000 0.190 473 D C 2.085 177.602 176.300 -1.305 0.000 0.995 473 D CA 1.330 54.892 54.000 -0.731 0.000 0.834 473 D CB -0.364 40.134 40.800 -0.504 0.000 0.967 473 D HN 0.195 nan 8.370 nan 0.000 0.446 474 I N 1.110 121.110 120.570 -0.950 0.000 2.113 474 I HA -0.260 3.910 4.170 0.000 0.000 0.242 474 I C 2.744 178.558 176.117 -0.506 0.000 1.064 474 I CA 0.977 61.869 61.300 -0.681 0.000 1.320 474 I CB -1.296 36.413 38.000 -0.485 0.000 1.028 474 I HN 0.080 nan 8.210 nan 0.000 0.406 475 L N 0.745 121.727 121.223 -0.401 0.000 2.079 475 L HA -0.222 4.119 4.340 0.000 0.000 0.210 475 L C 2.757 179.454 176.870 -0.290 0.000 1.081 475 L CA 1.715 56.403 54.840 -0.254 0.000 0.752 475 L CB -0.648 41.313 42.059 -0.164 0.000 0.896 475 L HN 0.378 nan 8.230 nan 0.000 0.433 476 S N -1.086 114.360 115.700 -0.423 0.000 2.402 476 S HA -0.179 4.291 4.470 0.000 0.000 0.229 476 S C 1.941 176.329 174.600 -0.353 0.000 1.021 476 S CA 0.728 58.713 58.200 -0.358 0.000 0.974 476 S CB -0.535 62.434 63.200 -0.385 0.000 0.800 476 S HN 0.333 nan 8.310 nan 0.000 0.484 477 Y N 2.045 122.018 120.300 -0.545 0.000 2.184 477 Y HA 0.102 4.652 4.550 0.000 0.000 0.290 477 Y C 2.866 178.167 175.900 -0.998 0.000 1.129 477 Y CA 0.486 58.128 58.100 -0.764 0.000 1.144 477 Y CB -1.388 36.728 38.460 -0.574 0.000 0.995 477 Y HN 0.343 nan 8.280 nan 0.000 0.513 478 Q N 0.006 119.530 119.800 -0.460 0.000 2.135 478 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 478 Q C 2.318 178.116 176.000 -0.336 0.000 0.981 478 Q CA 1.758 57.343 55.803 -0.363 0.000 0.856 478 Q CB -0.247 28.494 28.738 0.005 0.000 0.902 478 Q HN 0.576 nan 8.270 nan 0.000 0.425 479 Q N 0.357 120.019 119.800 -0.230 0.000 2.030 479 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 479 Q C 2.043 177.967 176.000 -0.127 0.000 0.986 479 Q CA 1.152 56.878 55.803 -0.129 0.000 0.843 479 Q CB 0.122 28.796 28.738 -0.105 0.000 0.904 479 Q HN 0.064 nan 8.270 nan 0.000 0.420 480 K N -0.122 120.185 120.400 -0.155 0.000 2.063 480 K HA -0.168 4.152 4.320 0.000 0.000 0.208 480 K C 2.043 178.697 176.600 0.090 0.000 1.048 480 K CA 1.454 57.741 56.287 -0.000 0.000 0.928 480 K CB -0.347 32.229 32.500 0.127 0.000 0.713 480 K HN 0.322 nan 8.250 nan 0.000 0.442 481 Y N 0.446 120.705 120.300 -0.068 0.000 2.181 481 Y HA -0.091 4.460 4.550 0.000 0.000 0.288 481 Y C 2.372 178.125 175.900 -0.246 0.000 1.146 481 Y CA 0.608 58.567 58.100 -0.234 0.000 1.164 481 Y CB -1.299 36.590 38.460 -0.952 0.000 0.982 481 Y HN 0.054 nan 8.280 nan 0.000 0.515 482 A N 0.662 123.400 122.820 -0.136 0.000 2.024 482 A HA -0.219 4.101 4.320 0.000 0.000 0.220 482 A C 2.055 179.668 177.584 0.050 0.000 1.164 482 A CA 1.769 53.845 52.037 0.065 0.000 0.643 482 A CB -0.717 18.344 19.000 0.102 0.000 0.806 482 A HN 0.477 nan 8.150 nan 0.000 0.451 483 N N -1.534 117.169 118.700 0.006 0.000 2.364 483 N HA -0.135 4.606 4.740 0.000 0.000 0.183 483 N C 1.011 176.388 175.510 -0.222 0.000 1.022 483 N CA 1.437 54.414 53.050 -0.122 0.000 0.883 483 N CB -0.334 38.032 38.487 -0.202 0.000 0.965 483 N HN 0.724 nan 8.380 nan 0.000 0.438 484 Y N -0.524 119.814 120.300 0.064 0.000 2.535 484 Y HA 0.285 4.835 4.550 0.000 0.000 0.266 484 Y C 0.870 176.809 175.900 0.065 0.000 1.088 484 Y CA -0.057 58.090 58.100 0.078 0.000 1.285 484 Y CB 0.808 39.354 38.460 0.144 0.000 1.166 484 Y HN -0.170 nan 8.280 nan 0.000 0.525 485 R N -0.093 120.518 120.500 0.185 0.000 2.572 485 R HA 0.172 4.512 4.340 0.000 0.000 0.273 485 R C 0.274 176.656 176.300 0.137 0.000 1.168 485 R CA 0.462 56.630 56.100 0.113 0.000 1.021 485 R CB 1.118 31.465 30.300 0.080 0.000 1.249 485 R HN 0.106 nan 8.270 nan 0.000 0.423 486 S N 1.710 117.465 115.700 0.091 0.000 2.453 486 S HA -0.115 4.355 4.470 0.000 0.000 0.231 486 S C 0.713 175.312 174.600 -0.002 0.000 1.005 486 S CA 1.225 59.481 58.200 0.094 0.000 0.949 486 S CB 0.016 63.241 63.200 0.042 0.000 0.774 486 S HN 0.762 nan 8.310 nan 0.000 0.510 487 D N 0.744 121.107 120.400 -0.062 0.000 2.615 487 D HA 0.067 4.707 4.640 0.000 0.000 0.236 487 D C 0.246 176.382 176.300 -0.273 0.000 1.233 487 D CA -0.834 53.062 54.000 -0.174 0.000 0.829 487 D CB -0.946 39.795 40.800 -0.098 0.000 1.024 487 D HN 0.648 nan 8.370 nan 0.000 0.490 488 Y N -0.084 120.064 120.300 -0.255 0.000 2.652 488 Y HA 0.300 4.851 4.550 0.000 0.000 0.344 488 Y C 0.056 175.773 175.900 -0.306 0.000 1.254 488 Y CA -0.911 56.882 58.100 -0.512 0.000 1.480 488 Y CB 0.433 38.278 38.460 -1.025 0.000 1.345 488 Y HN -0.138 nan 8.280 nan 0.000 0.617 489 I N 3.388 123.858 120.570 -0.166 0.000 2.354 489 I HA 0.145 4.316 4.170 0.000 0.000 0.286 489 I C -0.346 175.790 176.117 0.031 0.000 1.007 489 I CA -0.593 60.593 61.300 -0.190 0.000 1.167 489 I CB 1.235 38.967 38.000 -0.447 0.000 1.320 489 I HN 0.762 nan 8.210 nan 0.000 0.458 490 E N 7.081 127.389 120.200 0.179 0.000 2.001 490 E HA 0.433 4.783 4.350 0.000 0.000 0.279 490 E C -0.636 176.028 176.600 0.107 0.000 1.045 490 E CA -0.629 55.879 56.400 0.180 0.000 0.833 490 E CB 1.141 31.067 29.700 0.377 0.000 1.077 490 E HN 0.698 nan 8.360 nan 0.000 0.397 491 A N 4.617 127.418 122.820 -0.031 0.000 2.527 491 A HA 0.239 4.559 4.320 0.000 0.000 0.313 491 A C 0.399 177.994 177.584 0.018 0.000 1.410 491 A CA -0.515 51.534 52.037 0.019 0.000 1.060 491 A CB -0.080 18.749 19.000 -0.284 0.000 1.137 491 A HN 0.688 nan 8.150 nan 0.000 0.542 492 T N 0.673 115.212 114.554 -0.025 0.000 2.899 492 T HA 0.608 4.958 4.350 0.000 0.000 0.295 492 T C -0.246 174.464 174.700 0.016 0.000 1.033 492 T CA -0.483 61.461 62.100 -0.259 0.000 1.084 492 T CB 0.800 69.162 68.868 -0.844 0.000 0.979 492 T HN 0.826 nan 8.240 nan 0.000 0.532 493 K N 1.264 121.718 120.400 0.091 0.000 2.607 493 K HA 0.576 4.896 4.320 0.000 0.000 0.287 493 K C -0.843 175.869 176.600 0.187 0.000 0.996 493 K CA -1.130 55.251 56.287 0.157 0.000 0.876 493 K CB 1.141 33.675 32.500 0.057 0.000 1.496 493 K HN 0.416 nan 8.250 nan 0.000 0.415 494 L N 0.374 121.556 121.223 -0.068 0.000 2.600 494 L HA 0.322 4.662 4.340 0.000 0.000 0.179 494 L C 0.655 176.901 176.870 -1.040 0.000 1.609 494 L CA -0.489 53.984 54.840 -0.611 0.000 3.107 494 L CB 0.098 41.840 42.059 -0.529 0.000 2.940 494 L HN 0.897 nan 8.230 nan 0.000 0.916 495 S N 0.268 115.369 115.700 -0.999 0.000 2.578 495 S HA 0.423 4.893 4.470 0.000 0.000 0.283 495 S C -0.625 173.820 174.600 -0.258 0.000 1.195 495 S CA -0.851 57.033 58.200 -0.527 0.000 1.050 495 S CB 1.410 64.481 63.200 -0.216 0.000 1.012 495 S HN 0.556 nan 8.310 nan 0.000 0.511 496 N N -0.354 118.198 118.700 -0.247 0.000 2.906 496 N HA 0.248 4.989 4.740 0.000 0.000 0.327 496 N C 0.744 175.866 175.510 -0.645 0.000 1.344 496 N CA -0.699 52.000 53.050 -0.585 0.000 0.823 496 N CB -0.421 37.928 38.487 -0.231 0.000 1.351 496 N HN 0.822 nan 8.380 nan 0.000 0.604 497 H N -1.920 116.546 119.070 -1.008 0.000 2.566 497 H HA 0.036 4.592 4.556 0.000 0.000 0.285 497 H C -0.821 174.452 175.328 -0.091 0.000 1.041 497 H CA 0.821 56.636 56.048 -0.387 0.000 1.207 497 H CB -0.541 29.102 29.762 -0.198 0.000 1.353 497 H HN 0.520 nan 8.280 nan 0.000 0.604 498 D N 0.371 120.518 120.400 -0.422 0.000 2.535 498 D HA 0.205 4.845 4.640 0.000 0.000 0.229 498 D C -0.228 176.023 176.300 -0.082 0.000 1.238 498 D CA -0.107 53.703 54.000 -0.318 0.000 0.824 498 D CB 0.954 41.498 40.800 -0.425 0.000 1.045 498 D HN 0.553 nan 8.370 nan 0.000 0.500 499 E N 0.473 120.674 120.200 0.002 0.000 2.408 499 E HA 0.188 4.538 4.350 0.000 0.000 0.275 499 E C -1.068 175.626 176.600 0.157 0.000 0.935 499 E CA -0.874 55.596 56.400 0.116 0.000 0.775 499 E CB 1.894 31.726 29.700 0.220 0.000 1.277 499 E HN -0.128 nan 8.360 nan 0.000 0.455 500 D N 2.002 122.517 120.400 0.192 0.000 2.525 500 D HA -0.025 4.615 4.640 0.000 0.000 0.235 500 D C 0.224 176.662 176.300 0.230 0.000 1.137 500 D CA 0.380 54.500 54.000 0.199 0.000 0.868 500 D CB 0.545 41.456 40.800 0.185 0.000 1.180 500 D HN 0.102 nan 8.370 nan 0.000 0.465 501 R N 1.311 121.934 120.500 0.205 0.000 2.740 501 R HA -0.035 4.305 4.340 0.000 0.000 0.263 501 R C 1.416 177.834 176.300 0.198 0.000 0.997 501 R CA 0.245 56.452 56.100 0.179 0.000 1.108 501 R CB 0.016 30.403 30.300 0.146 0.000 0.969 501 R HN 0.484 nan 8.270 nan 0.000 0.431 502 T N 1.075 115.696 114.554 0.112 0.000 2.595 502 T HA -0.217 4.133 4.350 0.000 0.000 0.264 502 T C 1.883 176.709 174.700 0.211 0.000 1.058 502 T CA 1.976 64.162 62.100 0.143 0.000 1.166 502 T CB -0.290 68.530 68.868 -0.080 0.000 0.863 502 T HN 0.660 nan 8.240 nan 0.000 0.415 503 S N 0.964 116.744 115.700 0.133 0.000 2.390 503 S HA -0.239 4.232 4.470 0.000 0.000 0.234 503 S C 2.258 176.920 174.600 0.104 0.000 1.063 503 S CA 2.178 60.446 58.200 0.114 0.000 1.108 503 S CB -0.771 62.511 63.200 0.137 0.000 0.975 503 S HN 0.504 nan 8.310 nan 0.000 0.442 504 S N 0.622 116.411 115.700 0.149 0.000 2.442 504 S HA 0.025 4.495 4.470 0.000 0.000 0.236 504 S C 1.737 176.395 174.600 0.097 0.000 1.007 504 S CA 0.756 59.022 58.200 0.110 0.000 0.965 504 S CB -0.157 63.142 63.200 0.164 0.000 0.773 504 S HN 0.423 nan 8.310 nan 0.000 0.504 505 K N 0.693 121.190 120.400 0.160 0.000 2.400 505 K HA 0.229 4.549 4.320 0.000 0.000 0.194 505 K C 0.506 177.147 176.600 0.068 0.000 1.033 505 K CA 0.358 56.732 56.287 0.144 0.000 1.021 505 K CB 0.089 32.760 32.500 0.284 0.000 0.808 505 K HN 0.372 nan 8.250 nan 0.000 0.505 506 L N 0.475 121.735 121.223 0.061 0.000 3.154 506 L HA 0.246 4.586 4.340 0.000 0.000 0.266 506 L C 0.586 177.421 176.870 -0.059 0.000 1.300 506 L CA -0.377 54.449 54.840 -0.023 0.000 1.028 506 L CB 0.355 42.403 42.059 -0.018 0.000 1.412 506 L HN 0.142 nan 8.230 nan 0.000 0.564 507 G N 1.063 109.834 108.800 -0.048 0.000 2.337 507 G HA2 -0.392 3.568 3.960 0.000 0.000 0.290 507 G HA3 -0.392 3.568 3.960 0.000 0.000 0.290 507 G C 0.812 175.661 174.900 -0.086 0.000 1.003 507 G CA 1.018 46.078 45.100 -0.067 0.000 0.825 507 G HN 0.632 nan 8.290 nan 0.000 0.509 508 K N -1.557 118.794 120.400 -0.082 0.000 3.016 508 K HA -0.230 4.090 4.320 0.000 0.000 0.262 508 K C 0.657 177.208 176.600 -0.081 0.000 1.043 508 K CA 0.878 57.100 56.287 -0.108 0.000 0.761 508 K CB -1.318 31.040 32.500 -0.237 0.000 1.230 508 K HN 0.889 nan 8.250 nan 0.000 0.485 509 S N -0.428 115.229 115.700 -0.072 0.000 2.439 509 S HA 0.500 4.970 4.470 0.000 0.000 0.282 509 S C 1.143 175.716 174.600 -0.046 0.000 1.170 509 S CA 0.049 58.208 58.200 -0.068 0.000 1.054 509 S CB 1.314 64.445 63.200 -0.115 0.000 0.956 509 S HN 0.378 nan 8.310 nan 0.000 0.490 510 A N 4.216 127.029 122.820 -0.013 0.000 2.239 510 A HA 0.043 4.364 4.320 0.000 0.000 0.209 510 A C 1.448 179.048 177.584 0.026 0.000 1.171 510 A CA 0.840 52.888 52.037 0.019 0.000 0.768 510 A CB -0.192 18.829 19.000 0.035 0.000 0.790 510 A HN 0.870 nan 8.150 nan 0.000 0.478 511 D N -0.302 120.098 120.400 -0.001 0.000 2.490 511 D HA -0.007 4.633 4.640 0.000 0.000 0.244 511 D C 1.462 177.712 176.300 -0.085 0.000 0.979 511 D CA 0.717 54.734 54.000 0.029 0.000 0.924 511 D CB -0.140 40.734 40.800 0.123 0.000 1.075 511 D HN 0.415 nan 8.370 nan 0.000 0.488 512 K N 0.515 120.748 120.400 -0.279 0.000 2.442 512 K HA -0.017 4.303 4.320 0.000 0.000 0.198 512 K C 2.037 178.521 176.600 -0.192 0.000 1.042 512 K CA 0.316 56.334 56.287 -0.448 0.000 0.958 512 K CB 0.096 32.274 32.500 -0.538 0.000 0.766 512 K HN 0.111 nan 8.250 nan 0.000 0.474 513 C N 1.148 120.402 119.300 -0.077 0.000 2.543 513 C HA -0.009 4.451 4.460 0.000 0.000 0.281 513 C C 2.296 177.301 174.990 0.024 0.000 1.276 513 C CA 0.470 59.493 59.018 0.009 0.000 1.700 513 C CB -0.373 27.399 27.740 0.054 0.000 2.093 513 C HN 0.447 nan 8.230 nan 0.000 0.488 514 K N 0.624 121.049 120.400 0.041 0.000 2.089 514 K HA -0.247 4.073 4.320 0.000 0.000 0.210 514 K C 1.761 178.376 176.600 0.025 0.000 1.048 514 K CA 1.477 57.795 56.287 0.052 0.000 0.926 514 K CB -0.484 32.074 32.500 0.097 0.000 0.714 514 K HN 0.340 nan 8.250 nan 0.000 0.448 515 L N 1.073 122.302 121.223 0.009 0.000 1.976 515 L HA -0.151 4.189 4.340 0.000 0.000 0.209 515 L C 2.283 179.094 176.870 -0.099 0.000 1.071 515 L CA 2.100 56.930 54.840 -0.016 0.000 0.746 515 L CB -0.992 41.041 42.059 -0.043 0.000 0.890 515 L HN 0.168 nan 8.230 nan 0.000 0.432 516 A N -0.234 122.525 122.820 -0.102 0.000 1.903 516 A HA -0.283 4.038 4.320 0.000 0.000 0.219 516 A C 2.469 180.055 177.584 0.003 0.000 1.191 516 A CA 2.758 54.771 52.037 -0.040 0.000 0.638 516 A CB -1.483 17.550 19.000 0.055 0.000 0.823 516 A HN 0.681 nan 8.150 nan 0.000 0.451 517 A N -0.470 122.325 122.820 -0.043 0.000 1.908 517 A HA 0.122 4.442 4.320 0.000 0.000 0.218 517 A C 2.548 180.035 177.584 -0.162 0.000 1.181 517 A CA 2.402 54.330 52.037 -0.182 0.000 0.627 517 A CB -1.118 17.525 19.000 -0.594 0.000 0.818 517 A HN 1.214 nan 8.150 nan 0.000 0.445 518 A N -0.550 122.198 122.820 -0.120 0.000 1.883 518 A HA -0.051 4.270 4.320 0.000 0.000 0.217 518 A C 2.170 179.775 177.584 0.035 0.000 1.186 518 A CA 1.906 53.904 52.037 -0.065 0.000 0.624 518 A CB -1.031 18.019 19.000 0.082 0.000 0.822 518 A HN 0.493 nan 8.150 nan 0.000 0.444 519 V N -0.278 119.597 119.914 -0.064 0.000 2.720 519 V HA -0.188 3.932 4.120 0.000 0.000 0.256 519 V C 2.402 178.781 176.094 0.474 0.000 1.082 519 V CA 1.748 64.153 62.300 0.174 0.000 1.101 519 V CB -0.693 31.148 31.823 0.029 0.000 0.693 519 V HN 0.589 nan 8.190 nan 0.000 0.479 520 L N -0.484 120.947 121.223 0.346 0.000 2.095 520 L HA 0.075 4.415 4.340 0.000 0.000 0.204 520 L C 1.861 178.877 176.870 0.244 0.000 1.080 520 L CA 1.835 56.922 54.840 0.413 0.000 0.759 520 L CB -0.229 42.010 42.059 0.300 0.000 0.914 520 L HN 0.212 nan 8.230 nan 0.000 0.439 521 L N -0.765 120.540 121.223 0.137 0.000 2.592 521 L HA 0.119 4.459 4.340 0.000 0.000 0.227 521 L C 1.316 178.247 176.870 0.101 0.000 1.127 521 L CA 0.781 55.656 54.840 0.058 0.000 0.884 521 L CB -0.517 41.498 42.059 -0.072 0.000 1.065 521 L HN 0.434 nan 8.230 nan 0.000 0.457 522 T N -6.284 108.434 114.554 0.272 0.000 3.040 522 T HA 0.220 4.570 4.350 0.000 0.000 0.266 522 T C 0.781 175.869 174.700 0.648 0.000 1.005 522 T CA -0.243 62.098 62.100 0.402 0.000 0.906 522 T CB 0.404 69.548 68.868 0.460 0.000 1.082 522 T HN -0.017 nan 8.240 nan 0.000 0.531 523 S N 1.409 117.399 115.700 0.483 0.000 2.713 523 S HA 0.797 5.267 4.470 0.000 0.000 0.283 523 S C 0.480 175.131 174.600 0.086 0.000 1.161 523 S CA -0.641 57.685 58.200 0.209 0.000 0.999 523 S CB 1.119 64.482 63.200 0.271 0.000 1.039 523 S HN 0.721 nan 8.310 nan 0.000 0.548 524 A N 0.339 123.143 122.820 -0.025 0.000 2.332 524 A HA 0.758 5.079 4.320 0.000 0.000 0.258 524 A C 0.825 178.396 177.584 -0.022 0.000 1.087 524 A CA 0.388 52.419 52.037 -0.010 0.000 0.802 524 A CB -0.596 18.398 19.000 -0.010 0.000 1.042 524 A HN 1.602 nan 8.150 nan 0.000 0.489 525 G N -0.201 108.580 108.800 -0.031 0.000 2.373 525 G HA2 0.214 4.174 3.960 0.000 0.000 0.634 525 G HA3 0.214 4.174 3.960 0.000 0.000 0.634 525 G C -1.092 173.756 174.900 -0.086 0.000 1.267 525 G CA -0.509 44.605 45.100 0.022 0.000 1.008 525 G HN 1.289 nan 8.290 nan 0.000 0.497 526 H N 1.531 120.613 119.070 0.020 0.000 2.673 526 H HA 0.549 5.105 4.556 0.000 0.000 0.293 526 H C -2.118 173.268 175.328 0.097 0.000 1.065 526 H CA -1.146 54.935 56.048 0.054 0.000 1.236 526 H CB 1.581 31.405 29.762 0.104 0.000 1.389 526 H HN 0.472 nan 8.280 nan 0.000 0.481 527 P HA 0.081 nan 4.420 nan 0.000 0.279 527 P C -0.976 176.435 177.300 0.185 0.000 1.239 527 P CA -0.307 62.882 63.100 0.148 0.000 0.789 527 P CB 1.253 32.999 31.700 0.078 0.000 0.933 528 Y N 1.710 122.103 120.300 0.155 0.000 2.377 528 Y HA 0.445 4.996 4.550 0.000 0.000 0.339 528 Y C 0.664 176.657 175.900 0.155 0.000 1.011 528 Y CA -0.531 57.695 58.100 0.210 0.000 1.093 528 Y CB 1.563 40.229 38.460 0.344 0.000 1.201 528 Y HN 0.184 nan 8.280 nan 0.000 0.455 529 I N 4.392 125.093 120.570 0.218 0.000 2.362 529 I HA 0.124 4.294 4.170 0.000 0.000 0.289 529 I C -1.121 174.955 176.117 -0.068 0.000 0.994 529 I CA -1.039 60.325 61.300 0.107 0.000 1.158 529 I CB 0.981 39.071 38.000 0.150 0.000 1.315 529 I HN 0.479 nan 8.210 nan 0.000 0.451 530 Y N 9.049 129.217 120.300 -0.219 0.000 2.404 530 Y HA 0.188 4.739 4.550 0.000 0.000 0.344 530 Y C 0.008 175.638 175.900 -0.450 0.000 0.995 530 Y CA -1.625 56.293 58.100 -0.304 0.000 1.201 530 Y CB 0.027 38.366 38.460 -0.202 0.000 1.151 530 Y HN 0.477 nan 8.280 nan 0.000 0.517 531 Y N 4.775 124.545 120.300 -0.884 0.000 3.059 531 Y HA 0.205 4.756 4.550 0.000 0.000 0.343 531 Y C 1.141 176.695 175.900 -0.575 0.000 1.273 531 Y CA 0.552 58.236 58.100 -0.694 0.000 1.572 531 Y CB 0.053 38.267 38.460 -0.409 0.000 1.228 531 Y HN 0.989 nan 8.280 nan 0.000 0.610 532 G N 2.466 110.896 108.800 -0.617 0.000 2.241 532 G HA2 -0.391 3.569 3.960 0.000 0.000 0.244 532 G HA3 -0.391 3.569 3.960 0.000 0.000 0.244 532 G C 0.893 175.495 174.900 -0.497 0.000 0.998 532 G CA 0.514 45.209 45.100 -0.674 0.000 0.621 532 G HN 0.963 nan 8.290 nan 0.000 0.519 533 E N 0.885 120.799 120.200 -0.476 0.000 2.274 533 E HA 0.023 4.373 4.350 0.000 0.000 0.194 533 E C 1.779 178.156 176.600 -0.373 0.000 0.996 533 E CA 1.367 57.577 56.400 -0.317 0.000 0.840 533 E CB -0.278 29.295 29.700 -0.210 0.000 0.772 533 E HN 0.561 nan 8.360 nan 0.000 0.491 534 E N 1.742 121.575 120.200 -0.611 0.000 2.038 534 E HA -0.153 4.198 4.350 0.000 0.000 0.195 534 E C 2.140 178.608 176.600 -0.221 0.000 1.000 534 E CA 1.495 57.461 56.400 -0.724 0.000 0.803 534 E CB -0.323 29.047 29.700 -0.550 0.000 0.750 534 E HN 0.296 nan 8.360 nan 0.000 0.448 535 L N -0.952 120.152 121.223 -0.198 0.000 2.291 535 L HA 0.105 4.445 4.340 0.000 0.000 0.214 535 L C 1.482 178.319 176.870 -0.056 0.000 1.120 535 L CA 0.705 55.478 54.840 -0.112 0.000 0.799 535 L CB -0.353 41.602 42.059 -0.173 0.000 0.925 535 L HN 0.478 nan 8.230 nan 0.000 0.446 536 G N -0.197 108.560 108.800 -0.073 0.000 2.148 536 G HA2 -0.211 3.750 3.960 0.000 0.000 0.203 536 G HA3 -0.211 3.750 3.960 0.000 0.000 0.203 536 G C 0.246 175.168 174.900 0.037 0.000 0.993 536 G CA -0.500 44.605 45.100 0.008 0.000 0.661 536 G HN 0.132 nan 8.290 nan 0.000 0.518 537 L N 0.197 121.364 121.223 -0.092 0.000 2.581 537 L HA 0.321 4.661 4.340 0.000 0.000 0.299 537 L C 1.052 177.910 176.870 -0.021 0.000 1.261 537 L CA 0.416 55.161 54.840 -0.160 0.000 0.866 537 L CB 0.007 41.886 42.059 -0.300 0.000 1.113 537 L HN 0.491 nan 8.230 nan 0.000 0.514 538 Y N -0.067 120.216 120.300 -0.028 0.000 2.638 538 Y HA 0.941 5.491 4.550 0.000 0.000 0.339 538 Y C -0.001 175.927 175.900 0.048 0.000 1.084 538 Y CA -0.834 57.273 58.100 0.013 0.000 1.068 538 Y CB 1.914 40.381 38.460 0.013 0.000 1.294 538 Y HN 0.679 nan 8.280 nan 0.000 0.480 539 G N -0.119 108.843 108.800 0.270 0.000 2.339 539 G HA2 0.489 4.449 3.960 0.000 0.000 0.302 539 G HA3 0.489 4.449 3.960 0.000 0.000 0.302 539 G C -1.417 173.594 174.900 0.185 0.000 1.425 539 G CA -0.407 44.817 45.100 0.207 0.000 0.899 539 G HN 1.370 nan 8.290 nan 0.000 0.619 540 T N -2.270 112.372 114.554 0.146 0.000 2.883 540 T HA 0.633 4.983 4.350 0.000 0.000 0.296 540 T C 0.529 175.315 174.700 0.144 0.000 1.117 540 T CA -0.699 61.475 62.100 0.123 0.000 1.006 540 T CB 2.276 71.184 68.868 0.067 0.000 1.191 540 T HN 0.509 nan 8.240 nan 0.000 0.508 541 K N 0.326 120.804 120.400 0.130 0.000 2.487 541 K HA 0.037 4.358 4.320 0.000 0.000 0.192 541 K C 1.113 177.777 176.600 0.107 0.000 1.027 541 K CA 0.100 56.469 56.287 0.138 0.000 1.054 541 K CB -0.009 32.551 32.500 0.100 0.000 0.824 541 K HN 0.558 nan 8.250 nan 0.000 0.510 542 D N 1.584 122.021 120.400 0.061 0.000 2.126 542 D HA -0.200 4.440 4.640 0.000 0.000 0.190 542 D C 1.235 177.557 176.300 0.037 0.000 1.001 542 D CA 1.549 55.564 54.000 0.025 0.000 0.841 542 D CB -0.028 40.762 40.800 -0.017 0.000 0.949 542 D HN 0.409 nan 8.370 nan 0.000 0.446 543 N N -0.298 118.426 118.700 0.040 0.000 2.240 543 N HA 0.113 4.853 4.740 0.000 0.000 0.187 543 N C 1.003 176.657 175.510 0.240 0.000 1.042 543 N CA 0.501 53.620 53.050 0.116 0.000 0.861 543 N CB 0.449 38.975 38.487 0.065 0.000 1.026 543 N HN 0.042 nan 8.380 nan 0.000 0.441 544 G N -0.571 108.483 108.800 0.424 0.000 2.742 544 G HA2 0.156 4.117 3.960 0.000 0.000 0.296 544 G HA3 0.156 4.117 3.960 0.000 0.000 0.296 544 G C -1.062 173.996 174.900 0.264 0.000 1.436 544 G CA -0.476 44.781 45.100 0.263 0.000 0.928 544 G HN -0.103 nan 8.290 nan 0.000 0.520 545 D N 0.481 120.989 120.400 0.180 0.000 2.315 545 D HA -0.085 4.555 4.640 0.000 0.000 0.211 545 D C 1.903 178.331 176.300 0.213 0.000 0.977 545 D CA 1.053 55.169 54.000 0.193 0.000 0.894 545 D CB 0.329 41.230 40.800 0.169 0.000 0.910 545 D HN 0.606 nan 8.370 nan 0.000 0.490 546 E N -0.641 119.609 120.200 0.082 0.000 2.268 546 E HA -0.143 4.207 4.350 0.000 0.000 0.195 546 E C 1.425 177.981 176.600 -0.073 0.000 0.995 546 E CA 0.509 56.901 56.400 -0.013 0.000 0.836 546 E CB -0.259 29.245 29.700 -0.326 0.000 0.763 546 E HN 0.462 nan 8.360 nan 0.000 0.491 547 Y N -0.317 120.048 120.300 0.108 0.000 2.242 547 Y HA -0.116 4.434 4.550 0.000 0.000 0.291 547 Y C 2.170 178.128 175.900 0.096 0.000 1.137 547 Y CA 1.049 59.193 58.100 0.073 0.000 1.181 547 Y CB -0.350 38.144 38.460 0.057 0.000 0.989 547 Y HN 0.076 nan 8.280 nan 0.000 0.527 548 V N -1.725 118.356 119.914 0.278 0.000 3.646 548 V HA 0.175 4.295 4.120 0.000 0.000 0.277 548 V C 0.852 177.131 176.094 0.308 0.000 1.274 548 V CA 0.500 62.952 62.300 0.254 0.000 1.164 548 V CB -0.338 31.639 31.823 0.256 0.000 0.926 548 V HN 0.251 nan 8.190 nan 0.000 0.442 549 R N 1.113 121.808 120.500 0.326 0.000 2.662 549 R HA 0.339 4.679 4.340 0.000 0.000 0.396 549 R C 0.757 177.313 176.300 0.427 0.000 1.096 549 R CA 0.375 56.749 56.100 0.456 0.000 1.081 549 R CB 0.673 31.318 30.300 0.574 0.000 1.382 549 R HN 0.661 nan 8.270 nan 0.000 0.580 550 S N 1.037 116.880 115.700 0.238 0.000 2.586 550 S HA 0.075 4.545 4.470 0.000 0.000 0.256 550 S C -2.051 172.706 174.600 0.261 0.000 1.392 550 S CA -0.737 57.560 58.200 0.161 0.000 0.983 550 S CB 0.077 63.282 63.200 0.008 0.000 0.897 550 S HN -0.059 nan 8.310 nan 0.000 0.566 554 W N 1.346 122.581 121.300 -0.109 0.000 2.640 554 W HA 0.281 4.941 4.660 0.000 0.000 0.268 554 W C 1.820 178.293 176.519 -0.077 0.000 1.263 554 W CA 1.239 58.500 57.345 -0.141 0.000 1.344 554 W CB 0.391 29.751 29.460 -0.166 0.000 1.093 554 W HN 0.785 nan 8.180 nan 0.000 0.603 555 G N -0.095 108.806 108.800 0.167 0.000 2.358 555 G HA2 -0.320 3.640 3.960 0.000 0.000 0.224 555 G HA3 -0.320 3.640 3.960 0.000 0.000 0.224 555 G C 0.310 175.278 174.900 0.114 0.000 1.073 555 G CA 0.429 45.593 45.100 0.107 0.000 0.635 555 G HN 0.290 nan 8.290 nan 0.000 0.509 556 D N 0.651 121.145 120.400 0.157 0.000 2.567 556 D HA 0.606 5.246 4.640 0.000 0.000 0.275 556 D C 1.724 178.096 176.300 0.119 0.000 1.195 556 D CA 0.377 54.452 54.000 0.125 0.000 1.087 556 D CB 0.135 41.014 40.800 0.132 0.000 1.165 556 D HN 0.158 nan 8.370 nan 0.000 0.609 557 S N -0.701 115.040 115.700 0.068 0.000 2.389 557 S HA -0.296 4.174 4.470 0.000 0.000 0.229 557 S C 1.903 176.465 174.600 -0.063 0.000 1.048 557 S CA 1.695 59.867 58.200 -0.047 0.000 1.117 557 S CB -1.219 61.857 63.200 -0.206 0.000 1.020 557 S HN 0.514 nan 8.310 nan 0.000 0.430 558 Y N 2.619 122.825 120.300 -0.156 0.000 2.387 558 Y HA -0.153 4.398 4.550 0.000 0.000 0.280 558 Y C 1.603 177.434 175.900 -0.116 0.000 1.196 558 Y CA 0.679 58.628 58.100 -0.252 0.000 1.322 558 Y CB -1.906 36.179 38.460 -0.624 0.000 0.970 558 Y HN 0.165 nan 8.280 nan 0.000 0.564 559 T N 0.933 115.594 114.554 0.177 0.000 2.946 559 T HA 0.151 4.501 4.350 0.000 0.000 0.311 559 T C 0.843 175.625 174.700 0.137 0.000 1.063 559 T CA 0.410 62.650 62.100 0.233 0.000 1.139 559 T CB 0.679 69.656 68.868 0.182 0.000 0.994 559 T HN 0.365 nan 8.240 nan 0.000 0.547 560 T N -0.264 114.385 114.554 0.158 0.000 2.888 560 T HA 0.433 4.783 4.350 0.000 0.000 0.283 560 T C 0.449 175.230 174.700 0.135 0.000 1.013 560 T CA -0.860 61.330 62.100 0.150 0.000 0.938 560 T CB 0.980 69.962 68.868 0.190 0.000 1.298 560 T HN 0.688 nan 8.240 nan 0.000 0.580 561 N N -1.421 117.369 118.700 0.150 0.000 2.278 561 N HA -0.005 4.735 4.740 0.000 0.000 0.239 561 N C 0.412 175.922 175.510 0.000 0.000 1.411 561 N CA -0.202 52.873 53.050 0.042 0.000 0.908 561 N CB 0.145 38.650 38.487 0.031 0.000 1.307 561 N HN 0.756 nan 8.380 nan 0.000 0.522 562 Y N 0.086 120.428 120.300 0.071 0.000 2.723 562 Y HA 0.032 4.582 4.550 0.000 0.000 0.286 562 Y C 0.327 176.259 175.900 0.055 0.000 1.159 562 Y CA 1.005 59.196 58.100 0.152 0.000 1.442 562 Y CB -0.343 38.135 38.460 0.030 0.000 0.959 562 Y HN -0.051 nan 8.280 nan 0.000 0.581 563 T N -0.877 113.257 114.554 -0.699 0.000 2.889 563 T HA 0.188 4.538 4.350 0.000 0.000 0.315 563 T C 0.088 174.564 174.700 -0.373 0.000 1.291 563 T CA -0.507 61.241 62.100 -0.587 0.000 1.028 563 T CB 1.418 69.733 68.868 -0.921 0.000 1.235 563 T HN 0.173 nan 8.240 nan 0.000 0.491 564 D N 1.484 121.731 120.400 -0.255 0.000 2.103 564 D HA 0.014 4.655 4.640 0.000 0.000 0.199 564 D C 0.368 176.562 176.300 -0.177 0.000 0.978 564 D CA 0.896 54.799 54.000 -0.162 0.000 0.829 564 D CB 0.213 40.952 40.800 -0.101 0.000 0.981 564 D HN 0.482 nan 8.370 nan 0.000 0.464 565 K N 1.572 121.813 120.400 -0.264 0.000 2.405 565 K HA 0.087 4.407 4.320 0.000 0.000 0.276 565 K C -0.373 175.979 176.600 -0.415 0.000 1.099 565 K CA 0.738 56.801 56.287 -0.374 0.000 1.120 565 K CB 0.309 32.413 32.500 -0.660 0.000 0.877 565 K HN -0.035 nan 8.250 nan 0.000 0.472 566 T N 1.886 116.409 114.554 -0.052 0.000 3.709 566 T HA -0.010 4.340 4.350 0.000 0.000 0.378 566 T C -1.396 173.435 174.700 0.219 0.000 1.352 566 T CA -0.896 61.227 62.100 0.038 0.000 1.144 566 T CB 1.519 70.348 68.868 -0.066 0.000 1.289 566 T HN 0.478 nan 8.240 nan 0.000 0.476 567 D N 2.210 122.759 120.400 0.248 0.000 2.343 567 D HA 0.417 5.057 4.640 0.000 0.000 0.255 567 D C 1.202 177.541 176.300 0.065 0.000 1.187 567 D CA -0.217 53.867 54.000 0.139 0.000 0.875 567 D CB 1.621 42.484 40.800 0.104 0.000 1.136 567 D HN 0.613 nan 8.370 nan 0.000 0.469 568 A N 3.273 126.129 122.820 0.059 0.000 1.933 568 A HA -0.185 4.136 4.320 0.000 0.000 0.218 568 A C 2.154 179.766 177.584 0.047 0.000 1.175 568 A CA 2.161 54.221 52.037 0.039 0.000 0.628 568 A CB -0.894 18.127 19.000 0.035 0.000 0.814 568 A HN 0.726 nan 8.150 nan 0.000 0.444 569 T N -1.809 112.794 114.554 0.081 0.000 2.699 569 T HA -0.204 4.146 4.350 0.000 0.000 0.268 569 T C 1.684 176.481 174.700 0.161 0.000 1.036 569 T CA 1.833 64.011 62.100 0.130 0.000 1.147 569 T CB -1.152 67.828 68.868 0.186 0.000 0.862 569 T HN 0.127 nan 8.240 nan 0.000 0.446 570 V N 1.639 121.592 119.914 0.065 0.000 2.250 570 V HA -0.223 3.897 4.120 0.000 0.000 0.253 570 V C 2.973 179.034 176.094 -0.056 0.000 1.065 570 V CA 2.411 64.607 62.300 -0.173 0.000 1.039 570 V CB -1.205 30.384 31.823 -0.390 0.000 0.647 570 V HN 0.688 nan 8.190 nan 0.000 0.446 571 S N -1.835 113.848 115.700 -0.028 0.000 2.561 571 S HA -0.052 4.418 4.470 0.000 0.000 0.225 571 S C 1.791 176.405 174.600 0.024 0.000 0.977 571 S CA 0.824 59.018 58.200 -0.010 0.000 0.926 571 S CB -0.191 63.004 63.200 -0.008 0.000 0.769 571 S HN 0.634 nan 8.310 nan 0.000 0.533 572 K N 0.517 120.948 120.400 0.050 0.000 2.284 572 K HA 0.178 4.498 4.320 0.000 0.000 0.198 572 K C 0.175 176.817 176.600 0.071 0.000 1.048 572 K CA 0.678 56.998 56.287 0.055 0.000 0.987 572 K CB 0.127 32.661 32.500 0.057 0.000 0.800 572 K HN 0.266 nan 8.250 nan 0.000 0.486 573 N N 0.025 118.796 118.700 0.118 0.000 2.351 573 N HA 0.100 4.841 4.740 0.000 0.000 0.254 573 N C -1.482 174.118 175.510 0.150 0.000 1.241 573 N CA -0.044 53.081 53.050 0.125 0.000 0.883 573 N CB 1.678 40.242 38.487 0.130 0.000 1.202 573 N HN -0.208 nan 8.380 nan 0.000 0.512 574 V N 1.005 120.981 119.914 0.103 0.000 2.501 574 V HA 0.187 4.307 4.120 0.000 0.000 0.277 574 V C -0.410 175.697 176.094 0.022 0.000 1.004 574 V CA -1.052 61.290 62.300 0.071 0.000 0.862 574 V CB 1.383 33.233 31.823 0.044 0.000 1.035 574 V HN 0.037 nan 8.190 nan 0.000 0.448 575 K N 1.749 122.165 120.400 0.027 0.000 2.527 575 K HA 0.101 4.421 4.320 0.000 0.000 0.278 575 K C 0.686 177.280 176.600 -0.010 0.000 0.981 575 K CA 0.364 56.661 56.287 0.018 0.000 1.009 575 K CB 0.711 33.231 32.500 0.034 0.000 0.895 575 K HN 0.668 nan 8.250 nan 0.000 0.493 576 T N 1.005 115.553 114.554 -0.010 0.000 2.701 576 T HA 0.025 4.375 4.350 0.000 0.000 0.303 576 T C 1.899 176.574 174.700 -0.043 0.000 1.030 576 T CA -0.534 61.543 62.100 -0.039 0.000 1.010 576 T CB 0.651 69.517 68.868 -0.003 0.000 1.007 576 T HN 0.257 nan 8.240 nan 0.000 0.532 577 V N 2.318 122.173 119.914 -0.099 0.000 2.233 577 V HA -0.196 3.924 4.120 0.000 0.000 0.247 577 V C 2.783 178.900 176.094 0.039 0.000 1.050 577 V CA 2.381 64.634 62.300 -0.079 0.000 1.010 577 V CB -1.396 30.306 31.823 -0.202 0.000 0.637 577 V HN 1.028 nan 8.190 nan 0.000 0.444 578 A N 0.120 122.972 122.820 0.054 0.000 1.896 578 A HA -0.354 3.966 4.320 0.000 0.000 0.220 578 A C 1.983 179.603 177.584 0.060 0.000 1.206 578 A CA 2.479 54.558 52.037 0.069 0.000 0.647 578 A CB -0.899 18.141 19.000 0.067 0.000 0.828 578 A HN 0.635 nan 8.150 nan 0.000 0.455 579 D N -0.626 119.803 120.400 0.049 0.000 2.144 579 D HA -0.151 4.489 4.640 0.000 0.000 0.199 579 D C 2.157 178.495 176.300 0.063 0.000 0.984 579 D CA 1.490 55.519 54.000 0.049 0.000 0.834 579 D CB -0.385 40.439 40.800 0.039 0.000 0.955 579 D HN 0.656 nan 8.370 nan 0.000 0.465 580 Q N 0.238 120.082 119.800 0.073 0.000 2.187 580 Q HA -0.026 4.314 4.340 0.000 0.000 0.199 580 Q C 1.547 177.626 176.000 0.132 0.000 0.957 580 Q CA 0.440 56.307 55.803 0.105 0.000 0.857 580 Q CB -0.049 28.755 28.738 0.111 0.000 0.929 580 Q HN 0.400 nan 8.270 nan 0.000 0.453 581 Q N -0.634 119.244 119.800 0.130 0.000 2.408 581 Q HA 0.069 4.409 4.340 0.000 0.000 0.214 581 Q C 0.735 176.762 176.000 0.045 0.000 0.957 581 Q CA 0.256 56.120 55.803 0.101 0.000 0.965 581 Q CB 0.321 29.122 28.738 0.105 0.000 0.991 581 Q HN 0.280 nan 8.270 nan 0.000 0.505 582 A N -0.224 122.630 122.820 0.057 0.000 2.010 582 A HA 0.022 4.343 4.320 0.000 0.000 0.193 582 A C 0.139 177.752 177.584 0.048 0.000 1.659 582 A CA -0.205 51.856 52.037 0.040 0.000 1.175 582 A CB 0.543 19.568 19.000 0.041 0.000 1.301 582 A HN 0.269 nan 8.150 nan 0.000 0.448 583 D N 0.766 121.208 120.400 0.069 0.000 2.374 583 D HA 0.354 4.994 4.640 0.000 0.000 0.240 583 D C 1.108 177.459 176.300 0.085 0.000 1.229 583 D CA 0.707 54.759 54.000 0.086 0.000 0.895 583 D CB 0.778 41.640 40.800 0.103 0.000 1.046 583 D HN 0.116 nan 8.370 nan 0.000 0.498 584 T N 2.916 117.492 114.554 0.037 0.000 2.649 584 T HA -0.255 4.095 4.350 0.000 0.000 0.268 584 T C 1.336 176.006 174.700 -0.050 0.000 1.036 584 T CA 1.357 63.431 62.100 -0.043 0.000 1.157 584 T CB -0.360 68.412 68.868 -0.160 0.000 0.861 584 T HN 0.594 nan 8.240 nan 0.000 0.445 585 H N 1.442 120.547 119.070 0.057 0.000 2.563 585 H HA 0.163 4.719 4.556 0.000 0.000 0.272 585 H C 1.311 176.687 175.328 0.080 0.000 1.005 585 H CA 0.429 56.513 56.048 0.060 0.000 1.171 585 H CB -0.331 29.458 29.762 0.045 0.000 1.351 585 H HN 0.417 nan 8.280 nan 0.000 0.602 586 S N 0.985 116.797 115.700 0.186 0.000 2.549 586 S HA -0.027 4.443 4.470 0.000 0.000 0.283 586 S C 1.523 176.234 174.600 0.185 0.000 1.320 586 S CA -0.567 57.733 58.200 0.168 0.000 1.058 586 S CB 1.274 64.566 63.200 0.154 0.000 0.882 586 S HN 0.198 nan 8.310 nan 0.000 0.498 587 L N 3.260 124.587 121.223 0.174 0.000 2.137 587 L HA -0.078 4.262 4.340 0.000 0.000 0.213 587 L C 1.973 179.020 176.870 0.295 0.000 1.085 587 L CA 1.673 56.640 54.840 0.212 0.000 0.760 587 L CB -1.056 41.114 42.059 0.184 0.000 0.893 587 L HN 0.879 nan 8.230 nan 0.000 0.434 588 L N -0.217 121.150 121.223 0.240 0.000 1.994 588 L HA -0.228 4.113 4.340 0.000 0.000 0.208 588 L C 2.108 179.213 176.870 0.393 0.000 1.071 588 L CA 2.155 57.149 54.840 0.257 0.000 0.745 588 L CB -0.893 41.322 42.059 0.259 0.000 0.892 588 L HN 0.384 nan 8.230 nan 0.000 0.431 589 N N -0.974 117.970 118.700 0.407 0.000 2.364 589 N HA -0.177 4.563 4.740 0.000 0.000 0.183 589 N C 1.607 177.313 175.510 0.326 0.000 1.022 589 N CA 1.094 54.400 53.050 0.426 0.000 0.883 589 N CB -0.104 38.524 38.487 0.236 0.000 0.965 589 N HN 0.258 nan 8.380 nan 0.000 0.438 590 I N -0.292 120.435 120.570 0.262 0.000 2.233 590 I HA -0.207 3.963 4.170 0.000 0.000 0.243 590 I C 1.397 177.580 176.117 0.111 0.000 1.093 590 I CA 1.068 62.486 61.300 0.197 0.000 1.380 590 I CB -0.538 37.554 38.000 0.153 0.000 1.067 590 I HN 0.160 nan 8.210 nan 0.000 0.413 591 Y N -0.665 119.669 120.300 0.056 0.000 2.165 591 Y HA -0.278 4.272 4.550 0.000 0.000 0.286 591 Y C 2.390 178.235 175.900 -0.091 0.000 1.155 591 Y CA 1.885 59.945 58.100 -0.067 0.000 1.164 591 Y CB -0.646 37.706 38.460 -0.180 0.000 0.978 591 Y HN 0.058 nan 8.280 nan 0.000 0.513 592 F N -1.009 119.029 119.950 0.147 0.000 2.269 592 F HA -0.229 4.298 4.527 0.000 0.000 0.301 592 F C 2.458 178.262 175.800 0.007 0.000 1.082 592 F CA 1.452 59.485 58.000 0.055 0.000 1.360 592 F CB -0.679 38.359 39.000 0.064 0.000 1.041 592 F HN -0.105 nan 8.300 nan 0.000 0.512 593 S N 0.174 116.008 115.700 0.223 0.000 2.325 593 S HA -0.073 4.397 4.470 0.000 0.000 0.214 593 S C 2.175 176.791 174.600 0.026 0.000 1.031 593 S CA 0.788 59.085 58.200 0.162 0.000 0.972 593 S CB -0.590 62.778 63.200 0.280 0.000 0.908 593 S HN 0.209 nan 8.310 nan 0.000 0.453 594 L N 1.439 122.616 121.223 -0.078 0.000 2.021 594 L HA -0.210 4.130 4.340 0.000 0.000 0.215 594 L C 2.948 179.706 176.870 -0.186 0.000 1.074 594 L CA 1.808 56.493 54.840 -0.258 0.000 0.760 594 L CB -1.361 40.486 42.059 -0.354 0.000 0.889 594 L HN 0.522 nan 8.230 nan 0.000 0.433 595 T N -2.807 111.661 114.554 -0.144 0.000 2.867 595 T HA -0.228 4.122 4.350 0.000 0.000 0.268 595 T C 1.964 176.479 174.700 -0.308 0.000 1.057 595 T CA 0.983 62.982 62.100 -0.169 0.000 1.136 595 T CB -0.277 68.517 68.868 -0.124 0.000 0.874 595 T HN 0.256 nan 8.240 nan 0.000 0.466 596 R N 0.025 120.326 120.500 -0.333 0.000 2.075 596 R HA 0.039 4.379 4.340 0.000 0.000 0.232 596 R C 2.391 178.367 176.300 -0.539 0.000 1.126 596 R CA 1.101 56.819 56.100 -0.637 0.000 0.963 596 R CB -0.497 29.607 30.300 -0.327 0.000 0.858 596 R HN 0.386 nan 8.270 nan 0.000 0.435 597 L N 1.170 122.253 121.223 -0.234 0.000 1.955 597 L HA -0.180 4.160 4.340 0.000 0.000 0.213 597 L C 2.479 179.303 176.870 -0.077 0.000 1.072 597 L CA 1.923 56.722 54.840 -0.068 0.000 0.755 597 L CB -0.556 41.494 42.059 -0.015 0.000 0.888 597 L HN 0.094 nan 8.230 nan 0.000 0.432 598 R N -0.573 119.861 120.500 -0.110 0.000 2.139 598 R HA -0.211 4.129 4.340 0.000 0.000 0.243 598 R C 1.760 177.998 176.300 -0.103 0.000 1.145 598 R CA 2.091 58.149 56.100 -0.069 0.000 0.976 598 R CB -0.337 29.916 30.300 -0.078 0.000 0.866 598 R HN 0.555 nan 8.270 nan 0.000 0.449 599 N N -1.576 116.976 118.700 -0.248 0.000 2.461 599 N HA -0.063 4.677 4.740 0.000 0.000 0.188 599 N C 1.019 176.444 175.510 -0.141 0.000 1.134 599 N CA 1.099 54.025 53.050 -0.207 0.000 0.878 599 N CB 0.517 38.795 38.487 -0.348 0.000 0.972 599 N HN 0.344 nan 8.380 nan 0.000 0.456 600 T N -3.185 111.220 114.554 -0.249 0.000 3.018 600 T HA 0.083 4.433 4.350 0.000 0.000 0.246 600 T C 0.132 174.614 174.700 -0.363 0.000 1.026 600 T CA -0.004 61.948 62.100 -0.247 0.000 1.081 600 T CB -0.124 68.498 68.868 -0.410 0.000 0.970 600 T HN -0.015 nan 8.240 nan 0.000 0.475 601 Y N 2.184 122.493 120.300 0.015 0.000 2.385 601 Y HA 0.420 4.970 4.550 0.000 0.000 0.341 601 Y C -1.853 174.064 175.900 0.029 0.000 0.965 601 Y CA -2.682 55.437 58.100 0.032 0.000 1.180 601 Y CB 1.892 40.370 38.460 0.032 0.000 1.139 601 Y HN 0.052 nan 8.280 nan 0.000 0.502 602 P HA -0.283 nan 4.420 nan 0.000 0.216 602 P C 1.360 178.724 177.300 0.106 0.000 1.150 602 P CA 2.196 65.357 63.100 0.103 0.000 0.843 602 P CB 0.304 32.057 31.700 0.087 0.000 0.787 603 A N -1.723 121.181 122.820 0.140 0.000 2.076 603 A HA -0.173 4.147 4.320 0.000 0.000 0.220 603 A C 1.984 179.641 177.584 0.123 0.000 1.160 603 A CA 1.506 53.615 52.037 0.120 0.000 0.653 603 A CB -1.248 17.823 19.000 0.119 0.000 0.801 603 A HN 0.123 nan 8.150 nan 0.000 0.455 604 L N -1.749 119.553 121.223 0.131 0.000 2.286 604 L HA 0.293 4.633 4.340 0.000 0.000 0.203 604 L C 2.783 179.687 176.870 0.058 0.000 1.068 604 L CA 1.435 56.343 54.840 0.114 0.000 0.811 604 L CB -0.947 41.186 42.059 0.123 0.000 0.989 604 L HN 0.291 nan 8.230 nan 0.000 0.467 605 A N 0.064 122.910 122.820 0.044 0.000 1.933 605 A HA -0.167 4.153 4.320 0.000 0.000 0.218 605 A C 1.450 179.005 177.584 -0.049 0.000 1.175 605 A CA 1.987 54.020 52.037 -0.007 0.000 0.628 605 A CB -0.329 18.675 19.000 0.008 0.000 0.814 605 A HN 0.604 nan 8.150 nan 0.000 0.444 606 E N -1.769 118.419 120.200 -0.021 0.000 3.083 606 E HA 0.307 4.657 4.350 0.000 0.000 0.168 606 E C 0.439 177.032 176.600 -0.012 0.000 0.934 606 E CA -0.025 56.345 56.400 -0.050 0.000 1.361 606 E CB -0.553 29.119 29.700 -0.046 0.000 1.032 606 E HN 0.323 nan 8.360 nan 0.000 0.447 607 G N 0.719 109.534 108.800 0.025 0.000 2.580 607 G HA2 0.338 4.298 3.960 0.000 0.000 0.278 607 G HA3 0.338 4.298 3.960 0.000 0.000 0.278 607 G C -0.353 174.576 174.900 0.047 0.000 1.212 607 G CA -0.437 44.692 45.100 0.049 0.000 0.939 607 G HN 0.119 nan 8.290 nan 0.000 0.513 611 K N 1.298 121.799 120.400 0.168 0.000 2.485 611 K HA 0.113 4.433 4.320 0.000 0.000 0.277 611 K C 0.215 176.855 176.600 0.066 0.000 0.990 611 K CA -0.247 56.116 56.287 0.127 0.000 0.994 611 K CB 0.163 32.712 32.500 0.082 0.000 0.906 611 K HN 0.728 nan 8.250 nan 0.000 0.488 612 H N 0.677 119.670 119.070 -0.127 0.000 2.683 612 H HA -0.003 4.553 4.556 0.000 0.000 0.339 612 H C 0.847 176.115 175.328 -0.100 0.000 1.081 612 H CA 0.424 56.267 56.048 -0.341 0.000 1.432 612 H CB 0.894 30.463 29.762 -0.323 0.000 1.462 612 H HN 0.635 nan 8.280 nan 0.000 0.557 613 S N 2.629 117.996 115.700 -0.554 0.000 2.383 613 S HA -0.174 4.296 4.470 0.000 0.000 0.229 613 S C 1.704 176.163 174.600 -0.236 0.000 1.030 613 S CA 1.385 59.410 58.200 -0.292 0.000 1.002 613 S CB -0.255 62.797 63.200 -0.246 0.000 0.829 613 S HN 0.395 nan 8.310 nan 0.000 0.467 614 V N -0.736 119.007 119.914 -0.285 0.000 2.398 614 V HA 0.134 4.255 4.120 0.000 0.000 0.236 614 V C 0.331 176.353 176.094 -0.120 0.000 1.054 614 V CA 0.286 62.435 62.300 -0.251 0.000 1.060 614 V CB -0.821 30.648 31.823 -0.590 0.000 0.707 614 V HN 0.416 nan 8.190 nan 0.000 0.480 615 Y N 3.585 123.994 120.300 0.182 0.000 2.584 615 Y HA 0.445 4.995 4.550 0.000 0.000 0.351 615 Y C 0.405 176.309 175.900 0.007 0.000 1.030 615 Y CA -0.800 57.275 58.100 -0.041 0.000 1.332 615 Y CB -1.098 37.227 38.460 -0.226 0.000 1.148 615 Y HN 0.687 nan 8.280 nan 0.000 0.528 616 N N -0.913 117.869 118.700 0.136 0.000 3.496 616 N HA 0.108 4.849 4.740 0.000 0.000 0.331 616 N C 0.542 176.047 175.510 -0.007 0.000 1.532 616 N CA -0.712 52.378 53.050 0.067 0.000 0.863 616 N CB 0.429 38.956 38.487 0.067 0.000 1.927 616 N HN 0.141 nan 8.380 nan 0.000 0.529 617 E N 0.299 120.480 120.200 -0.032 0.000 2.209 617 E HA -0.247 4.103 4.350 0.000 0.000 0.196 617 E C 1.266 177.841 176.600 -0.041 0.000 0.993 617 E CA 2.195 58.531 56.400 -0.107 0.000 0.819 617 E CB -0.572 29.157 29.700 0.050 0.000 0.745 617 E HN 0.615 nan 8.360 nan 0.000 0.477 618 S N 1.272 116.982 115.700 0.017 0.000 2.368 618 S HA -0.144 4.326 4.470 0.000 0.000 0.225 618 S C 1.626 176.258 174.600 0.053 0.000 1.030 618 S CA 0.750 58.974 58.200 0.040 0.000 0.999 618 S CB -0.258 62.967 63.200 0.041 0.000 0.844 618 S HN 0.137 nan 8.310 nan 0.000 0.459 619 Q N 1.889 121.732 119.800 0.072 0.000 2.292 619 Q HA 0.113 4.453 4.340 0.000 0.000 0.247 619 Q C 0.948 177.010 176.000 0.104 0.000 0.911 619 Q CA 0.218 56.109 55.803 0.146 0.000 0.948 619 Q CB -0.482 28.399 28.738 0.238 0.000 1.093 619 Q HN 0.955 nan 8.270 nan 0.000 0.428 620 E N -0.760 119.446 120.200 0.011 0.000 2.511 620 E HA -0.072 4.278 4.350 0.000 0.000 0.196 620 E C 1.293 177.904 176.600 0.018 0.000 1.066 620 E CA 0.407 56.770 56.400 -0.061 0.000 0.871 620 E CB 0.176 29.803 29.700 -0.122 0.000 0.863 620 E HN 0.077 nan 8.360 nan 0.000 0.520 621 K N 0.337 120.764 120.400 0.045 0.000 2.380 621 K HA 0.037 4.357 4.320 0.000 0.000 0.198 621 K C -0.070 176.524 176.600 -0.009 0.000 1.070 621 K CA 0.697 57.004 56.287 0.033 0.000 1.040 621 K CB 0.691 33.218 32.500 0.045 0.000 0.903 621 K HN 0.017 nan 8.250 nan 0.000 0.549 622 D N -1.584 118.802 120.400 -0.024 0.000 2.453 622 D HA 0.076 4.716 4.640 0.000 0.000 0.256 622 D C -0.576 175.439 176.300 -0.476 0.000 1.152 622 D CA -0.020 53.855 54.000 -0.208 0.000 0.818 622 D CB 0.552 41.236 40.800 -0.193 0.000 1.259 622 D HN 0.057 nan 8.370 nan 0.000 0.531 623 Y N 0.632 120.908 120.300 -0.041 0.000 2.666 623 Y HA 0.322 4.872 4.550 0.000 0.000 0.264 623 Y C 1.492 177.328 175.900 -0.107 0.000 1.054 623 Y CA -0.800 57.242 58.100 -0.097 0.000 1.121 623 Y CB 0.604 38.996 38.460 -0.114 0.000 1.190 623 Y HN -0.238 nan 8.280 nan 0.000 0.587 624 K N 1.286 121.686 120.400 0.000 0.000 2.015 624 K HA -0.167 4.153 4.320 0.000 0.000 0.216 624 K C -1.044 175.553 176.600 -0.005 0.000 1.052 624 K CA 1.958 58.240 56.287 -0.009 0.000 0.937 624 K CB -0.752 31.753 32.500 0.008 0.000 0.719 624 K HN 0.208 nan 8.250 nan 0.000 0.446 625 P HA -0.078 nan 4.420 nan 0.000 0.234 625 P C -0.458 176.816 177.300 -0.043 0.000 1.162 625 P CA 0.750 63.858 63.100 0.014 0.000 0.759 625 P CB 0.050 31.741 31.700 -0.016 0.000 0.813 626 I N 0.217 120.728 120.570 -0.097 0.000 2.321 626 I HA 0.365 4.536 4.170 0.000 0.000 0.291 626 I C 0.299 176.270 176.117 -0.243 0.000 0.998 626 I CA -0.992 60.193 61.300 -0.192 0.000 1.227 626 I CB 1.016 38.860 38.000 -0.259 0.000 1.368 626 I HN -0.188 nan 8.210 nan 0.000 0.466 627 A N 5.853 128.458 122.820 -0.359 0.000 2.285 627 A HA 0.938 5.259 4.320 0.000 0.000 0.310 627 A C -0.527 176.928 177.584 -0.214 0.000 1.266 627 A CA -0.380 51.481 52.037 -0.293 0.000 0.832 627 A CB 0.734 19.297 19.000 -0.730 0.000 1.163 627 A HN 0.777 nan 8.150 nan 0.000 0.499 628 A N 2.007 124.775 122.820 -0.085 0.000 2.498 628 A HA 0.962 5.282 4.320 0.000 0.000 0.298 628 A C -1.082 176.517 177.584 0.025 0.000 1.075 628 A CA -0.473 51.415 52.037 -0.248 0.000 0.714 628 A CB 0.993 19.811 19.000 -0.303 0.000 1.299 628 A HN 2.029 nan 8.150 nan 0.000 0.407 629 W N -0.387 120.857 121.300 -0.093 0.000 2.989 629 W HA 0.707 5.367 4.660 0.000 0.000 0.344 629 W C -2.036 174.416 176.519 -0.113 0.000 1.233 629 W CA -1.226 56.059 57.345 -0.100 0.000 1.187 629 W CB 0.153 29.640 29.460 0.046 0.000 1.443 629 W HN 0.658 nan 8.180 nan 0.000 0.573 633 K N 3.662 124.099 120.400 0.062 0.000 2.565 633 K HA 0.490 4.810 4.320 0.000 0.000 0.249 633 K C -0.491 176.134 176.600 0.042 0.000 0.958 633 K CA -0.281 56.035 56.287 0.049 0.000 0.806 633 K CB 1.444 33.977 32.500 0.055 0.000 1.194 633 K HN 0.927 nan 8.250 nan 0.000 0.434 634 D N 2.098 122.515 120.400 0.029 0.000 3.685 634 D HA -0.315 4.326 4.640 0.000 0.000 0.152 634 D C 0.268 176.579 176.300 0.019 0.000 0.966 634 D CA 1.555 55.569 54.000 0.023 0.000 1.085 634 D CB -0.523 40.294 40.800 0.028 0.000 0.521 634 D HN 0.750 nan 8.370 nan 0.000 0.543 635 N N 1.396 120.109 118.700 0.022 0.000 2.279 635 N HA 0.114 4.854 4.740 0.000 0.000 0.226 635 N C -0.986 174.537 175.510 0.022 0.000 1.126 635 N CA 0.196 53.254 53.050 0.014 0.000 0.846 635 N CB 0.316 38.810 38.487 0.012 0.000 1.050 635 N HN 0.324 nan 8.380 nan 0.000 0.502 636 E N 0.628 120.850 120.200 0.036 0.000 2.129 636 E HA 0.206 4.556 4.350 0.000 0.000 0.268 636 E C -1.083 175.542 176.600 0.042 0.000 0.900 636 E CA -0.620 55.809 56.400 0.049 0.000 0.755 636 E CB 0.677 30.428 29.700 0.085 0.000 1.117 636 E HN 0.022 nan 8.360 nan 0.000 0.410 637 K N 5.093 125.507 120.400 0.024 0.000 2.221 637 K HA 0.496 4.817 4.320 0.000 0.000 0.258 637 K C -1.095 175.537 176.600 0.052 0.000 0.944 637 K CA -0.644 55.659 56.287 0.026 0.000 0.823 637 K CB 0.991 33.468 32.500 -0.038 0.000 1.113 637 K HN 0.522 nan 8.250 nan 0.000 0.431 638 L N 3.866 125.156 121.223 0.111 0.000 2.354 638 L HA 0.535 4.875 4.340 0.000 0.000 0.264 638 L C -1.133 175.872 176.870 0.225 0.000 1.008 638 L CA -1.399 53.512 54.840 0.118 0.000 0.819 638 L CB 1.710 43.808 42.059 0.064 0.000 1.339 638 L HN 0.468 nan 8.230 nan 0.000 0.420 639 L N 2.426 123.771 121.223 0.203 0.000 2.322 639 L HA 0.660 5.000 4.340 0.000 0.000 0.281 639 L C -0.917 175.927 176.870 -0.045 0.000 1.014 639 L CA -0.291 54.669 54.840 0.200 0.000 0.815 639 L CB 1.847 44.106 42.059 0.332 0.000 1.247 639 L HN 0.274 nan 8.230 nan 0.000 0.421 640 V N 6.492 126.212 119.914 -0.323 0.000 2.444 640 V HA 0.538 4.658 4.120 0.000 0.000 0.294 640 V C -0.386 175.188 176.094 -0.867 0.000 1.022 640 V CA -0.513 61.377 62.300 -0.683 0.000 0.850 640 V CB 1.536 32.735 31.823 -1.040 0.000 0.992 640 V HN 0.520 nan 8.190 nan 0.000 0.426 641 I N 4.696 124.816 120.570 -0.750 0.000 2.465 641 I HA 0.596 4.766 4.170 0.000 0.000 0.291 641 I C -0.546 175.160 176.117 -0.684 0.000 1.014 641 I CA -0.445 60.488 61.300 -0.611 0.000 1.093 641 I CB 1.851 39.667 38.000 -0.305 0.000 1.267 641 I HN 0.570 nan 8.210 nan 0.000 0.431 642 H N 3.749 122.655 119.070 -0.272 0.000 2.679 642 H HA 0.314 4.870 4.556 0.000 0.000 0.360 642 H C -0.802 174.472 175.328 -0.090 0.000 1.105 642 H CA -0.696 55.288 56.048 -0.107 0.000 1.196 642 H CB 2.484 32.244 29.762 -0.003 0.000 1.636 642 H HN 0.414 nan 8.280 nan 0.000 0.531 643 N N 2.878 121.692 118.700 0.190 0.000 2.546 643 N HA 0.087 4.827 4.740 0.000 0.000 0.238 643 N C -0.849 174.872 175.510 0.352 0.000 0.984 643 N CA -0.398 52.727 53.050 0.125 0.000 0.935 643 N CB -0.002 38.488 38.487 0.005 0.000 1.122 643 N HN 0.261 nan 8.380 nan 0.000 0.510 644 F N 2.097 122.082 119.950 0.058 0.000 2.783 644 F HA 0.441 4.968 4.527 0.000 0.000 0.338 644 F C 1.279 177.146 175.800 0.111 0.000 1.178 644 F CA -0.687 57.381 58.000 0.114 0.000 1.343 644 F CB -0.476 38.542 39.000 0.032 0.000 1.496 644 F HN 0.436 nan 8.300 nan 0.000 0.583 645 G N -1.480 107.389 108.800 0.115 0.000 2.673 645 G HA2 0.439 4.399 3.960 0.000 0.000 0.292 645 G HA3 0.439 4.399 3.960 0.000 0.000 0.292 645 G C 0.581 174.965 174.900 -0.860 0.000 1.450 645 G CA -0.231 44.764 45.100 -0.175 0.000 0.837 645 G HN 0.169 nan 8.290 nan 0.000 0.505 646 G N -0.774 107.571 108.800 -0.759 0.000 2.683 646 G HA2 0.260 4.220 3.960 0.000 0.000 0.213 646 G HA3 0.260 4.220 3.960 0.000 0.000 0.213 646 G C 0.617 175.282 174.900 -0.391 0.000 1.142 646 G CA 0.784 45.419 45.100 -0.775 0.000 0.793 646 G HN 0.701 nan 8.290 nan 0.000 0.534 647 T N 2.273 116.659 114.554 -0.281 0.000 2.723 647 T HA 0.581 4.931 4.350 0.000 0.000 0.297 647 T C 0.846 175.432 174.700 -0.191 0.000 0.925 647 T CA -0.102 61.883 62.100 -0.193 0.000 1.030 647 T CB 1.359 70.140 68.868 -0.146 0.000 0.905 647 T HN 0.389 nan 8.240 nan 0.000 0.502 651 L N -0.504 120.819 121.223 0.166 0.000 2.406 651 L HA 0.757 5.097 4.340 0.000 0.000 0.272 651 L C -2.715 174.303 176.870 0.246 0.000 0.980 651 L CA -2.118 52.839 54.840 0.195 0.000 0.831 651 L CB 0.837 42.847 42.059 -0.082 0.000 1.253 651 L HN 0.228 nan 8.230 nan 0.000 0.406 652 P HA 0.210 nan 4.420 nan 0.000 0.271 652 P C -1.018 176.397 177.300 0.191 0.000 1.216 652 P CA 0.095 63.316 63.100 0.202 0.000 0.776 652 P CB 1.281 33.069 31.700 0.146 0.000 0.881 653 L N 3.176 124.502 121.223 0.171 0.000 2.342 653 L HA 0.252 4.592 4.340 0.000 0.000 0.276 653 L C 1.087 177.966 176.870 0.016 0.000 0.997 653 L CA -0.284 54.607 54.840 0.086 0.000 0.838 653 L CB 1.402 43.489 42.059 0.048 0.000 1.224 653 L HN 0.270 nan 8.230 nan 0.000 0.416 654 T N -0.448 114.100 114.554 -0.010 0.000 3.272 654 T HA 0.079 4.429 4.350 0.000 0.000 0.250 654 T C 0.173 174.849 174.700 -0.041 0.000 1.082 654 T CA -0.013 62.069 62.100 -0.029 0.000 0.968 654 T CB -0.445 68.395 68.868 -0.048 0.000 1.015 654 T HN 0.440 nan 8.240 nan 0.000 0.563 655 D N 1.620 121.991 120.400 -0.048 0.000 2.229 655 D HA 0.193 4.833 4.640 0.000 0.000 0.249 655 D C 0.143 176.355 176.300 -0.146 0.000 1.027 655 D CA -0.527 53.439 54.000 -0.056 0.000 0.923 655 D CB 1.418 42.241 40.800 0.037 0.000 1.174 655 D HN 0.097 nan 8.370 nan 0.000 0.443 656 K N 1.587 121.914 120.400 -0.122 0.000 2.715 656 K HA 0.122 4.443 4.320 0.000 0.000 0.248 656 K C 0.187 176.675 176.600 -0.187 0.000 1.276 656 K CA -0.370 55.835 56.287 -0.138 0.000 1.209 656 K CB -0.116 32.327 32.500 -0.094 0.000 1.509 656 K HN 0.203 nan 8.250 nan 0.000 0.261 657 I N 1.726 122.096 120.570 -0.332 0.000 2.948 657 I HA -0.167 4.003 4.170 0.000 0.000 0.303 657 I C 1.417 177.401 176.117 -0.223 0.000 1.224 657 I CA 1.099 62.150 61.300 -0.415 0.000 1.442 657 I CB 0.271 37.776 38.000 -0.825 0.000 1.328 657 I HN 0.607 nan 8.210 nan 0.000 0.578 658 E N 3.771 123.897 120.200 -0.123 0.000 2.444 658 E HA 0.149 4.499 4.350 0.000 0.000 0.209 658 E C 0.172 176.771 176.600 -0.001 0.000 0.806 658 E CA 0.075 56.445 56.400 -0.050 0.000 1.240 658 E CB 1.131 30.816 29.700 -0.026 0.000 1.238 658 E HN 0.632 nan 8.360 nan 0.000 0.591 659 K N 0.023 120.446 120.400 0.037 0.000 2.610 659 K HA 0.268 4.588 4.320 0.000 0.000 0.278 659 K C -1.851 174.851 176.600 0.169 0.000 0.964 659 K CA -0.568 55.771 56.287 0.087 0.000 0.859 659 K CB 2.022 34.559 32.500 0.062 0.000 1.434 659 K HN -0.114 nan 8.250 nan 0.000 0.410 660 V N 4.681 124.693 119.914 0.164 0.000 2.383 660 V HA 0.233 4.353 4.120 0.000 0.000 0.275 660 V C 0.423 176.543 176.094 0.043 0.000 1.036 660 V CA -0.560 61.820 62.300 0.134 0.000 0.889 660 V CB 1.172 33.066 31.823 0.119 0.000 0.985 660 V HN 0.710 nan 8.190 nan 0.000 0.459 661 L N 4.345 125.562 121.223 -0.010 0.000 2.286 661 L HA 0.446 4.786 4.340 0.000 0.000 0.203 661 L C 0.119 177.057 176.870 0.114 0.000 1.068 661 L CA 1.245 56.095 54.840 0.016 0.000 0.811 661 L CB -0.054 41.925 42.059 -0.135 0.000 0.989 661 L HN 0.621 nan 8.230 nan 0.000 0.467 662 F N -0.644 119.237 119.950 -0.115 0.000 2.591 662 F HA 0.663 5.190 4.527 0.000 0.000 0.309 662 F C -1.222 174.497 175.800 -0.135 0.000 1.098 662 F CA -1.029 56.917 58.000 -0.091 0.000 0.937 662 F CB 1.559 40.514 39.000 -0.075 0.000 1.250 662 F HN -0.397 nan 8.300 nan 0.000 0.447 663 V N 3.977 123.192 119.914 -1.165 0.000 2.841 663 V HA 0.541 4.661 4.120 0.000 0.000 0.310 663 V C -1.508 173.962 176.094 -1.040 0.000 1.090 663 V CA -0.866 60.926 62.300 -0.847 0.000 0.930 663 V CB 2.149 33.733 31.823 -0.399 0.000 1.014 663 V HN 0.769 nan 8.190 nan 0.000 0.425 664 N N 2.001 120.388 118.700 -0.521 0.000 2.542 664 N HA 0.643 5.383 4.740 0.000 0.000 0.288 664 N C -0.417 175.057 175.510 -0.059 0.000 1.115 664 N CA 0.926 53.839 53.050 -0.228 0.000 0.924 664 N CB 1.894 40.396 38.487 0.025 0.000 1.526 664 N HN 1.382 nan 8.380 nan 0.000 0.515 665 G N 1.678 110.461 108.800 -0.029 0.000 2.728 665 G HA2 -0.168 3.792 3.960 0.000 0.000 0.294 665 G HA3 -0.168 3.792 3.960 0.000 0.000 0.294 665 G C -0.813 174.070 174.900 -0.029 0.000 1.342 665 G CA -0.534 44.569 45.100 0.004 0.000 0.866 665 G HN 0.793 nan 8.290 nan 0.000 0.534 666 E N 0.513 120.694 120.200 -0.032 0.000 2.498 666 E HA 0.387 4.737 4.350 0.000 0.000 0.252 666 E C 0.616 177.177 176.600 -0.066 0.000 1.025 666 E CA 0.788 57.156 56.400 -0.054 0.000 0.938 666 E CB -0.081 29.572 29.700 -0.077 0.000 0.947 666 E HN 0.884 nan 8.360 nan 0.000 0.478 667 T N 2.257 116.779 114.554 -0.054 0.000 2.906 667 T HA 0.376 4.727 4.350 0.000 0.000 0.302 667 T C -0.518 174.181 174.700 -0.001 0.000 1.002 667 T CA -0.968 61.110 62.100 -0.037 0.000 0.988 667 T CB 1.189 70.028 68.868 -0.048 0.000 0.972 667 T HN 0.421 nan 8.240 nan 0.000 0.447 668 Q N 2.225 122.027 119.800 0.003 0.000 2.365 668 Q HA 0.491 4.831 4.340 0.000 0.000 0.269 668 Q C -0.928 175.183 176.000 0.185 0.000 1.061 668 Q CA -0.919 54.929 55.803 0.076 0.000 0.816 668 Q CB 2.974 31.704 28.738 -0.013 0.000 1.325 668 Q HN 0.801 nan 8.270 nan 0.000 0.446 669 Q N 2.197 122.115 119.800 0.195 0.000 2.309 669 Q HA 0.449 4.789 4.340 0.000 0.000 0.264 669 Q C -1.521 174.468 176.000 -0.018 0.000 1.008 669 Q CA -0.619 55.205 55.803 0.036 0.000 0.853 669 Q CB 1.528 30.250 28.738 -0.027 0.000 1.314 669 Q HN 0.666 nan 8.270 nan 0.000 0.448 670 N N 1.819 120.354 118.700 -0.275 0.000 2.491 670 N HA 0.358 5.099 4.740 0.000 0.000 0.274 670 N C -1.561 173.702 175.510 -0.412 0.000 1.023 670 N CA -0.148 52.653 53.050 -0.416 0.000 0.902 670 N CB 1.813 39.898 38.487 -0.669 0.000 1.267 670 N HN 0.585 nan 8.380 nan 0.000 0.503 677 T N 6.418 120.932 114.554 -0.068 0.000 2.881 677 T HA 0.513 4.863 4.350 0.000 0.000 0.290 677 T C -1.651 173.128 174.700 0.132 0.000 1.000 677 T CA -0.573 61.595 62.100 0.113 0.000 0.978 677 T CB 1.632 70.573 68.868 0.122 0.000 0.997 677 T HN 0.507 nan 8.240 nan 0.000 0.443 678 L N 2.925 124.297 121.223 0.248 0.000 2.307 678 L HA 0.757 5.097 4.340 0.000 0.000 0.282 678 L C -0.322 176.629 176.870 0.135 0.000 1.051 678 L CA -0.547 54.437 54.840 0.240 0.000 0.804 678 L CB 1.132 43.363 42.059 0.286 0.000 1.197 678 L HN 0.456 nan 8.230 nan 0.000 0.431 679 K N 5.080 125.510 120.400 0.050 0.000 2.473 679 K HA 0.497 4.817 4.320 0.000 0.000 0.246 679 K C -1.705 174.821 176.600 -0.123 0.000 1.011 679 K CA -0.124 56.061 56.287 -0.171 0.000 0.984 679 K CB 0.225 32.428 32.500 -0.494 0.000 1.250 679 K HN 0.655 nan 8.250 nan 0.000 0.454 680 L N 3.556 124.716 121.223 -0.106 0.000 2.295 680 L HA 0.544 4.885 4.340 0.000 0.000 0.285 680 L C 1.002 177.800 176.870 -0.121 0.000 1.035 680 L CA -0.864 53.921 54.840 -0.091 0.000 0.806 680 L CB 1.713 43.730 42.059 -0.069 0.000 1.214 680 L HN 0.796 nan 8.230 nan 0.000 0.426 681 G N 1.987 110.722 108.800 -0.109 0.000 2.525 681 G HA2 0.347 4.307 3.960 0.000 0.000 0.276 681 G HA3 0.347 4.307 3.960 0.000 0.000 0.276 681 G C 0.134 174.950 174.900 -0.141 0.000 1.388 681 G CA -0.193 44.833 45.100 -0.123 0.000 1.050 681 G HN 0.702 nan 8.290 nan 0.000 0.520 682 G N -2.630 106.055 108.800 -0.191 0.000 2.415 682 G HA2 0.426 4.386 3.960 0.000 0.000 0.269 682 G HA3 0.426 4.386 3.960 0.000 0.000 0.269 682 G C -0.222 174.535 174.900 -0.238 0.000 1.209 682 G CA -0.240 44.634 45.100 -0.375 0.000 0.835 682 G HN 0.752 nan 8.290 nan 0.000 0.534 683 Y N -1.761 118.553 120.300 0.024 0.000 3.978 683 Y HA -0.275 4.275 4.550 0.000 0.000 0.219 683 Y C 1.416 177.353 175.900 0.062 0.000 1.153 683 Y CA 0.130 58.255 58.100 0.041 0.000 1.718 683 Y CB -1.705 36.758 38.460 0.004 0.000 1.541 683 Y HN 0.862 nan 8.280 nan 0.000 0.640 684 A N -0.149 122.754 122.820 0.139 0.000 2.281 684 A HA 0.906 5.227 4.320 0.000 0.000 0.329 684 A C 0.128 177.791 177.584 0.132 0.000 1.122 684 A CA 0.050 52.147 52.037 0.101 0.000 0.850 684 A CB 1.612 20.620 19.000 0.013 0.000 1.207 684 A HN 0.198 nan 8.150 nan 0.000 0.495 685 S N -1.714 114.053 115.700 0.111 0.000 2.588 685 S HA 0.650 5.120 4.470 0.000 0.000 0.269 685 S C -1.342 173.232 174.600 -0.042 0.000 1.157 685 S CA -0.375 57.876 58.200 0.085 0.000 0.824 685 S CB 1.583 65.029 63.200 0.410 0.000 1.126 685 S HN 1.584 nan 8.310 nan 0.000 0.464 686 V N 1.034 120.823 119.914 -0.209 0.000 3.114 686 V HA 0.858 4.978 4.120 0.000 0.000 0.308 686 V C -1.839 173.983 176.094 -0.452 0.000 1.168 686 V CA -0.459 61.631 62.300 -0.349 0.000 1.015 686 V CB 2.195 33.670 31.823 -0.580 0.000 1.050 686 V HN 0.732 nan 8.190 nan 0.000 0.433 687 V N 5.291 124.935 119.914 -0.450 0.000 2.524 687 V HA 0.562 4.682 4.120 0.000 0.000 0.297 687 V C -0.920 174.936 176.094 -0.397 0.000 1.035 687 V CA -0.390 61.701 62.300 -0.348 0.000 0.867 687 V CB 1.348 33.129 31.823 -0.070 0.000 1.004 687 V HN 0.697 nan 8.190 nan 0.000 0.426 688 F N 2.596 122.503 119.950 -0.072 0.000 2.470 688 F HA 0.574 5.101 4.527 0.000 0.000 0.329 688 F C 0.372 176.116 175.800 -0.093 0.000 1.072 688 F CA -0.854 57.098 58.000 -0.079 0.000 0.989 688 F CB 1.716 40.665 39.000 -0.086 0.000 1.193 688 F HN 0.257 nan 8.300 nan 0.000 0.481 689 K N 3.921 124.384 120.400 0.104 0.000 2.292 689 K HA 0.426 4.746 4.320 0.000 0.000 0.270 689 K C -0.650 175.966 176.600 0.026 0.000 1.062 689 K CA -0.334 55.953 56.287 0.000 0.000 0.916 689 K CB 0.376 32.832 32.500 -0.073 0.000 1.166 689 K HN 0.678 nan 8.250 nan 0.000 0.458 690 L N 2.152 123.393 121.223 0.030 0.000 2.472 690 L HA 0.117 4.458 4.340 0.000 0.000 0.273 690 L C 1.062 177.915 176.870 -0.028 0.000 1.254 690 L CA -0.072 54.762 54.840 -0.010 0.000 0.823 690 L CB 0.231 42.286 42.059 -0.006 0.000 1.096 690 L HN 0.746 nan 8.230 nan 0.000 0.521 691 G N 0.419 109.190 108.800 -0.049 0.000 2.371 691 G HA2 0.286 4.247 3.960 0.000 0.000 0.326 691 G HA3 0.286 4.247 3.960 0.000 0.000 0.326 691 G C -0.384 174.491 174.900 -0.042 0.000 1.127 691 G CA -0.662 44.414 45.100 -0.041 0.000 0.885 691 G HN 0.605 nan 8.290 nan 0.000 0.477 692 N N 0.000 118.683 118.700 -0.029 0.000 1.763 692 N HA 0.000 4.740 4.740 0.000 0.000 0.220 692 N CA 0.000 53.032 53.050 -0.029 0.000 0.885 692 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 692 N HN 0.000 nan 8.380 nan 0.000 0.667