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 2wmh_1_A DATA FIRST_RESID 35 DATA SEQUENCE VQMRTTINNE SPLLLSPLYG NDNGNGLWWG NTLKGAWEAI PEDVKPYAAI DATA SEQUENCE ELHPAKVCKP TSCIPRDTKE LREWYVKMLE EAQSLNIPVF LVIMSAGERN DATA SEQUENCE TVPPEWLDEQ FQKYSVLKGV LNIENYWIYN NQLAPHSAKY LEVCAKYGAH DATA SEQUENCE FIWHDHEKWF WETIMNDPTF FEASQKYHKN LVLATKNTPI RDDAGTDSIV DATA SEQUENCE SGFWLSGLCD NWGSSTDTWK WWEKHYTNTF ETGRARDMRS YASEPESMIA DATA SEQUENCE MEMMNVYTGG GTVYNFECAA YTFMTNDVPT PAFTKGIIPF FRHAIQNPAP DATA SEQUENCE SKEEVVNRTK AVFWNGEGRI SSLNGFYQGL YSNDETMPLY NNGRYHILPV DATA SEQUENCE IHEKIDKEKI SSIFPNAKIL TKNSEELSSK VNYLNSLYPK LYEGDGYAQR DATA SEQUENCE VGNSWYIYNS NANINKNQQV MLPMYTNNTK SLSLDLTPHT YAVVKENPNN DATA SEQUENCE LHILLNNYRT DKTAMWALSG NFDASKSWKK EELELANWIS KNYSINPVDN DATA SEQUENCE DFRTTTLTLK GHXXHKPQIN ISGDKNHYTY TENWDENTHV YTITVNHNGM DATA SEQUENCE VEMSI 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 35 V HA 0.000 nan 4.120 nan 0.000 0.244 35 V C 0.000 176.062 176.094 -0.054 0.000 1.182 35 V CA 0.000 62.254 62.300 -0.076 0.000 1.235 35 V CB 0.000 31.748 31.823 -0.125 0.000 1.184 36 Q N 4.958 124.736 119.800 -0.036 0.000 2.293 36 Q HA 0.480 4.823 4.340 0.005 0.000 0.251 36 Q C -0.247 175.743 176.000 -0.018 0.000 0.930 36 Q CA -0.741 55.052 55.803 -0.016 0.000 0.893 36 Q CB 1.218 29.954 28.738 -0.002 0.000 1.215 36 Q HN 0.744 nan 8.270 nan 0.000 0.425 37 M N 3.120 122.722 119.600 0.003 0.000 2.248 37 M HA 0.021 4.504 4.480 0.005 0.000 0.345 37 M C 0.879 177.208 176.300 0.048 0.000 1.243 37 M CA 1.029 56.341 55.300 0.020 0.000 1.090 37 M CB 0.176 32.822 32.600 0.077 0.000 1.683 37 M HN 0.724 nan 8.290 nan 0.000 0.450 38 R N 0.625 121.153 120.500 0.048 0.000 2.193 38 R HA 0.048 4.391 4.340 0.005 0.000 0.213 38 R C 0.017 176.387 176.300 0.117 0.000 1.055 38 R CA 0.820 56.954 56.100 0.057 0.000 0.995 38 R CB 0.102 30.410 30.300 0.014 0.000 0.893 38 R HN 0.636 nan 8.270 nan 0.000 0.459 39 T N 0.186 114.873 114.554 0.222 0.000 2.916 39 T HA 0.219 4.572 4.350 0.005 0.000 0.298 39 T C -0.634 174.232 174.700 0.275 0.000 1.031 39 T CA -0.586 61.662 62.100 0.247 0.000 0.993 39 T CB 2.711 71.762 68.868 0.304 0.000 1.045 39 T HN -0.177 nan 8.240 nan 0.000 0.454 40 T N 3.718 118.393 114.554 0.201 0.000 2.744 40 T HA 0.571 4.924 4.350 0.005 0.000 0.291 40 T C -0.106 174.707 174.700 0.189 0.000 0.957 40 T CA -0.339 61.878 62.100 0.196 0.000 1.002 40 T CB -0.111 68.851 68.868 0.157 0.000 0.919 40 T HN 0.411 nan 8.240 nan 0.000 0.468 41 I N 4.935 125.608 120.570 0.171 0.000 2.439 41 I HA 0.459 4.632 4.170 0.005 0.000 0.285 41 I C -0.442 175.753 176.117 0.131 0.000 1.021 41 I CA -0.828 60.542 61.300 0.116 0.000 1.091 41 I CB 1.451 39.432 38.000 -0.031 0.000 1.242 41 I HN 0.719 nan 8.210 nan 0.000 0.439 42 N N 3.069 121.838 118.700 0.115 0.000 3.261 42 N HA 0.162 4.905 4.740 0.005 0.000 0.248 42 N C 0.180 175.724 175.510 0.056 0.000 1.498 42 N CA -0.891 52.221 53.050 0.105 0.000 0.884 42 N CB 0.077 38.643 38.487 0.132 0.000 1.428 42 N HN 0.347 nan 8.380 nan 0.000 0.517 43 N N -0.061 118.665 118.700 0.043 0.000 2.205 43 N HA -0.221 4.522 4.740 0.005 0.000 0.186 43 N C 0.350 175.848 175.510 -0.021 0.000 1.015 43 N CA 1.652 54.696 53.050 -0.010 0.000 0.862 43 N CB -0.450 38.029 38.487 -0.013 0.000 0.986 43 N HN 0.785 nan 8.380 nan 0.000 0.429 44 E N -0.796 119.410 120.200 0.010 0.000 2.481 44 E HA 0.054 4.407 4.350 0.005 0.000 0.195 44 E C -0.142 176.460 176.600 0.004 0.000 1.047 44 E CA 0.236 56.633 56.400 -0.005 0.000 0.867 44 E CB 0.122 29.842 29.700 0.033 0.000 0.858 44 E HN 0.235 nan 8.360 nan 0.000 0.513 45 S N 1.263 117.000 115.700 0.060 0.000 2.440 45 S HA 0.193 4.666 4.470 0.005 0.000 0.142 45 S C -2.707 172.022 174.600 0.216 0.000 1.578 45 S CA -1.396 56.936 58.200 0.220 0.000 1.260 45 S CB 0.506 63.899 63.200 0.322 0.000 1.407 45 S HN -0.073 nan 8.310 nan 0.000 0.392 46 P HA 0.385 nan 4.420 nan 0.000 0.275 46 P C -0.937 176.668 177.300 0.507 0.000 1.266 46 P CA -0.723 62.524 63.100 0.245 0.000 0.793 46 P CB 0.801 32.613 31.700 0.187 0.000 1.074 47 L N 1.107 122.633 121.223 0.505 0.000 2.376 47 L HA 0.499 4.842 4.340 0.005 0.000 0.275 47 L C -1.271 175.770 176.870 0.285 0.000 0.987 47 L CA -0.894 54.182 54.840 0.394 0.000 0.828 47 L CB 1.305 43.458 42.059 0.155 0.000 1.249 47 L HN 0.142 nan 8.230 nan 0.000 0.409 48 L N 5.936 127.146 121.223 -0.022 0.000 2.287 48 L HA 0.606 4.949 4.340 0.005 0.000 0.287 48 L C -1.418 175.432 176.870 -0.034 0.000 1.022 48 L CA -0.056 54.594 54.840 -0.317 0.000 0.814 48 L CB 1.157 42.564 42.059 -1.087 0.000 1.217 48 L HN 0.601 nan 8.230 nan 0.000 0.420 49 L N 4.569 125.816 121.223 0.039 0.000 2.307 49 L HA 0.585 4.928 4.340 0.005 0.000 0.284 49 L C -0.176 176.718 176.870 0.041 0.000 1.023 49 L CA -0.297 54.568 54.840 0.042 0.000 0.810 49 L CB 1.710 43.770 42.059 -0.000 0.000 1.231 49 L HN 0.631 nan 8.230 nan 0.000 0.423 50 S N 3.931 119.571 115.700 -0.099 0.000 2.519 50 S HA 0.565 5.038 4.470 0.005 0.000 0.309 50 S C -2.599 171.825 174.600 -0.293 0.000 1.100 50 S CA -1.162 56.741 58.200 -0.495 0.000 1.059 50 S CB 1.922 64.373 63.200 -1.248 0.000 1.008 50 S HN 0.352 nan 8.310 nan 0.000 0.478 51 P HA 0.548 nan 4.420 nan 0.000 0.296 51 P C -1.262 176.347 177.300 0.516 0.000 1.301 51 P CA -0.688 62.587 63.100 0.292 0.000 0.862 51 P CB 0.995 32.997 31.700 0.504 0.000 1.046 52 L N 3.032 124.583 121.223 0.545 0.000 2.334 52 L HA 0.519 4.862 4.340 0.005 0.000 0.273 52 L C -0.312 176.984 176.870 0.711 0.000 1.013 52 L CA -0.968 54.263 54.840 0.653 0.000 0.816 52 L CB 1.451 43.802 42.059 0.488 0.000 1.278 52 L HN 0.368 nan 8.230 nan 0.000 0.431 53 Y N -0.056 120.541 120.300 0.495 0.000 2.409 53 Y HA 0.498 5.050 4.550 0.004 0.000 0.343 53 Y C 0.798 176.821 175.900 0.206 0.000 0.973 53 Y CA -0.893 57.396 58.100 0.314 0.000 1.064 53 Y CB 2.267 40.903 38.460 0.294 0.000 1.207 53 Y HN 0.619 nan 8.280 nan 0.000 0.452 54 G N 2.177 110.949 108.800 -0.047 0.000 2.491 54 G HA2 0.155 4.118 3.960 0.005 0.000 0.242 54 G HA3 0.155 4.118 3.960 0.005 0.000 0.242 54 G C -0.774 173.977 174.900 -0.248 0.000 1.266 54 G CA -0.202 44.724 45.100 -0.289 0.000 0.844 54 G HN 0.546 nan 8.290 nan 0.000 0.571 55 N N -0.203 118.461 118.700 -0.060 0.000 2.272 55 N HA 0.244 4.987 4.740 0.005 0.000 0.305 55 N C -0.252 175.196 175.510 -0.104 0.000 1.103 55 N CA -1.035 51.975 53.050 -0.066 0.000 0.791 55 N CB 1.862 40.484 38.487 0.226 0.000 1.356 55 N HN 0.416 nan 8.380 nan 0.000 0.486 56 D N 0.510 120.814 120.400 -0.160 0.000 2.690 56 D HA 0.153 4.796 4.640 0.005 0.000 0.236 56 D C -0.567 175.710 176.300 -0.037 0.000 1.218 56 D CA -0.150 53.772 54.000 -0.131 0.000 0.829 56 D CB -0.983 39.703 40.800 -0.191 0.000 1.009 56 D HN 0.701 nan 8.370 nan 0.000 0.482 57 N N -2.583 116.132 118.700 0.026 0.000 3.514 57 N HA 0.353 5.096 4.740 0.005 0.000 0.268 57 N C 0.450 176.018 175.510 0.097 0.000 1.391 57 N CA -0.407 52.677 53.050 0.056 0.000 0.821 57 N CB 0.385 38.903 38.487 0.053 0.000 1.563 57 N HN 0.148 nan 8.380 nan 0.000 0.426 58 G N 0.903 109.756 108.800 0.087 0.000 2.574 58 G HA2 -0.424 3.539 3.960 0.005 0.000 0.286 58 G HA3 -0.424 3.539 3.960 0.005 0.000 0.286 58 G C 0.360 175.317 174.900 0.094 0.000 1.212 58 G CA 0.752 45.907 45.100 0.092 0.000 0.979 58 G HN 1.495 nan 8.290 nan 0.000 0.557 59 N N 1.399 120.162 118.700 0.105 0.000 2.449 59 N HA 0.352 5.095 4.740 0.005 0.000 0.191 59 N C 1.591 177.189 175.510 0.146 0.000 1.161 59 N CA 0.897 54.009 53.050 0.103 0.000 0.863 59 N CB 0.121 38.662 38.487 0.090 0.000 0.980 59 N HN 2.229 nan 8.380 nan 0.000 0.458 60 G N 0.085 109.000 108.800 0.192 0.000 2.159 60 G HA2 -0.251 3.712 3.960 0.005 0.000 0.256 60 G HA3 -0.251 3.712 3.960 0.005 0.000 0.256 60 G C -0.268 174.886 174.900 0.423 0.000 0.977 60 G CA 0.325 45.612 45.100 0.311 0.000 0.652 60 G HN 0.297 nan 8.290 nan 0.000 0.531 61 L N -0.901 120.518 121.223 0.328 0.000 2.370 61 L HA 0.640 4.983 4.340 0.005 0.000 0.266 61 L C 0.309 177.408 176.870 0.381 0.000 1.002 61 L CA -1.264 53.803 54.840 0.378 0.000 0.818 61 L CB 1.877 44.139 42.059 0.339 0.000 1.325 61 L HN 0.241 nan 8.230 nan 0.000 0.418 62 W N 2.450 123.830 121.300 0.133 0.000 2.298 62 W HA 0.121 4.784 4.660 0.005 0.000 0.358 62 W C -0.290 176.321 176.519 0.154 0.000 1.241 62 W CA -0.065 57.270 57.345 -0.018 0.000 1.385 62 W CB 1.409 30.706 29.460 -0.272 0.000 1.225 62 W HN 0.582 nan 8.180 nan 0.000 0.654 63 W N 1.539 122.516 121.300 -0.538 0.000 3.160 63 W HA -0.213 4.449 4.660 0.004 0.000 0.299 63 W C 1.318 177.709 176.519 -0.213 0.000 1.141 63 W CA 1.593 58.695 57.345 -0.405 0.000 0.612 63 W CB -2.203 27.166 29.460 -0.152 0.000 2.186 63 W HN 0.949 nan 8.180 nan 0.000 1.364 64 G N -0.086 108.698 108.800 -0.027 0.000 2.166 64 G HA2 -0.355 3.608 3.960 0.005 0.000 0.260 64 G HA3 -0.355 3.608 3.960 0.005 0.000 0.260 64 G C 0.444 175.378 174.900 0.057 0.000 0.986 64 G CA 0.632 45.737 45.100 0.009 0.000 0.683 64 G HN 0.311 nan 8.290 nan 0.000 0.527 65 N N 0.254 119.026 118.700 0.121 0.000 2.458 65 N HA 0.703 5.446 4.740 0.005 0.000 0.271 65 N C 0.502 176.091 175.510 0.131 0.000 1.210 65 N CA 0.607 53.724 53.050 0.113 0.000 0.978 65 N CB 1.351 39.934 38.487 0.160 0.000 1.206 65 N HN 0.598 nan 8.380 nan 0.000 0.536 66 T N -2.635 111.987 114.554 0.112 0.000 2.906 66 T HA 0.309 4.662 4.350 0.005 0.000 0.295 66 T C 0.883 175.666 174.700 0.138 0.000 1.075 66 T CA -0.700 61.469 62.100 0.115 0.000 1.005 66 T CB 1.162 70.077 68.868 0.078 0.000 1.136 66 T HN 0.050 nan 8.240 nan 0.000 0.498 67 L N 1.284 122.579 121.223 0.120 0.000 2.012 67 L HA 0.075 4.418 4.340 0.005 0.000 0.210 67 L C 2.588 179.549 176.870 0.152 0.000 1.073 67 L CA 1.938 56.852 54.840 0.123 0.000 0.748 67 L CB -1.138 40.947 42.059 0.044 0.000 0.891 67 L HN 0.958 nan 8.230 nan 0.000 0.431 68 K N -1.107 119.364 120.400 0.119 0.000 2.057 68 K HA -0.149 4.174 4.320 0.005 0.000 0.207 68 K C 1.941 178.637 176.600 0.159 0.000 1.049 68 K CA 1.447 57.819 56.287 0.142 0.000 0.931 68 K CB -0.457 32.099 32.500 0.094 0.000 0.714 68 K HN 0.438 nan 8.250 nan 0.000 0.440 69 G N 0.221 109.088 108.800 0.111 0.000 2.422 69 G HA2 -0.223 3.740 3.960 0.005 0.000 0.218 69 G HA3 -0.223 3.740 3.960 0.005 0.000 0.218 69 G C 1.531 176.485 174.900 0.090 0.000 1.140 69 G CA 0.846 45.986 45.100 0.067 0.000 0.775 69 G HN 0.439 nan 8.290 nan 0.000 0.545 70 A N 0.134 123.062 122.820 0.180 0.000 1.877 70 A HA -0.070 4.253 4.320 0.005 0.000 0.216 70 A C 2.222 180.077 177.584 0.452 0.000 1.186 70 A CA 1.413 53.658 52.037 0.346 0.000 0.620 70 A CB -0.785 18.499 19.000 0.472 0.000 0.822 70 A HN 0.584 nan 8.150 nan 0.000 0.443 71 W N 0.651 122.045 121.300 0.156 0.000 2.436 71 W HA -0.096 4.566 4.660 0.003 0.000 0.284 71 W C 1.750 178.340 176.519 0.118 0.000 1.225 71 W CA 1.256 58.683 57.345 0.137 0.000 1.271 71 W CB 0.038 29.558 29.460 0.100 0.000 1.114 71 W HN 0.530 nan 8.180 nan 0.000 0.559 72 E N 0.306 120.604 120.200 0.163 0.000 2.160 72 E HA -0.200 4.153 4.350 0.005 0.000 0.195 72 E C 2.225 178.824 176.600 -0.003 0.000 0.991 72 E CA 1.234 57.652 56.400 0.030 0.000 0.810 72 E CB -0.253 29.476 29.700 0.048 0.000 0.742 72 E HN 0.202 nan 8.360 nan 0.000 0.466 73 A N 0.854 123.704 122.820 0.050 0.000 2.119 73 A HA -0.044 4.279 4.320 0.005 0.000 0.217 73 A C 0.924 178.626 177.584 0.196 0.000 1.153 73 A CA 0.364 52.450 52.037 0.082 0.000 0.692 73 A CB 0.040 19.032 19.000 -0.014 0.000 0.799 73 A HN 0.037 nan 8.150 nan 0.000 0.458 74 I N 1.100 121.712 120.570 0.071 0.000 2.337 74 I HA 0.249 4.422 4.170 0.005 0.000 0.291 74 I C -2.561 173.482 176.117 -0.123 0.000 1.046 74 I CA -3.158 58.150 61.300 0.015 0.000 1.324 74 I CB 0.307 38.157 38.000 -0.250 0.000 1.409 74 I HN -0.059 nan 8.210 nan 0.000 0.494 75 P HA 0.029 nan 4.420 nan 0.000 0.267 75 P C 0.815 178.058 177.300 -0.094 0.000 1.200 75 P CA -0.068 62.993 63.100 -0.064 0.000 0.772 75 P CB 0.802 32.477 31.700 -0.041 0.000 0.855 76 E N 1.996 122.146 120.200 -0.084 0.000 2.160 76 E HA -0.194 4.159 4.350 0.005 0.000 0.195 76 E C 1.236 177.821 176.600 -0.025 0.000 0.991 76 E CA 1.401 57.755 56.400 -0.077 0.000 0.810 76 E CB -0.502 29.168 29.700 -0.050 0.000 0.742 76 E HN 0.632 nan 8.360 nan 0.000 0.466 77 D N 0.055 120.459 120.400 0.006 0.000 2.312 77 D HA -0.074 4.569 4.640 0.005 0.000 0.211 77 D C 1.752 178.144 176.300 0.153 0.000 0.964 77 D CA 0.410 54.447 54.000 0.062 0.000 0.877 77 D CB -0.095 40.728 40.800 0.039 0.000 0.924 77 D HN 0.068 nan 8.370 nan 0.000 0.515 78 V N 0.413 120.404 119.914 0.128 0.000 3.125 78 V HA -0.044 4.079 4.120 0.005 0.000 0.249 78 V C 2.451 178.678 176.094 0.222 0.000 1.113 78 V CA 0.387 62.847 62.300 0.266 0.000 1.106 78 V CB -0.230 31.714 31.823 0.202 0.000 0.768 78 V HN 0.042 nan 8.190 nan 0.000 0.468 79 K N 0.613 121.014 120.400 0.002 0.000 2.127 79 K HA -0.214 4.109 4.320 0.005 0.000 0.208 79 K C -0.351 176.318 176.600 0.116 0.000 1.047 79 K CA 2.073 58.309 56.287 -0.086 0.000 0.927 79 K CB -1.241 31.088 32.500 -0.285 0.000 0.716 79 K HN 0.442 nan 8.250 nan 0.000 0.450 80 P HA -0.132 nan 4.420 nan 0.000 0.228 80 P C -0.033 177.019 177.300 -0.414 0.000 1.151 80 P CA 1.207 64.126 63.100 -0.303 0.000 0.770 80 P CB 0.090 31.409 31.700 -0.636 0.000 0.786 81 Y N -1.702 118.759 120.300 0.269 0.000 2.716 81 Y HA 0.614 5.168 4.550 0.005 0.000 0.260 81 Y C 0.688 176.803 175.900 0.358 0.000 1.141 81 Y CA -0.772 57.531 58.100 0.338 0.000 1.168 81 Y CB 0.071 38.778 38.460 0.411 0.000 1.189 81 Y HN -0.163 nan 8.280 nan 0.000 0.549 82 A N 0.395 123.461 122.820 0.410 0.000 2.515 82 A HA 0.992 5.315 4.320 0.005 0.000 0.296 82 A C -0.987 176.880 177.584 0.472 0.000 1.094 82 A CA -0.228 52.034 52.037 0.376 0.000 0.718 82 A CB 1.373 20.569 19.000 0.325 0.000 1.307 82 A HN 0.234 nan 8.150 nan 0.000 0.408 83 A N 0.349 123.409 122.820 0.399 0.000 2.599 83 A HA 0.712 5.035 4.320 0.005 0.000 0.290 83 A C -1.632 176.124 177.584 0.287 0.000 1.101 83 A CA -0.438 51.810 52.037 0.352 0.000 0.674 83 A CB 0.851 20.130 19.000 0.464 0.000 1.277 83 A HN 0.744 nan 8.150 nan 0.000 0.419 84 I N 1.509 122.208 120.570 0.214 0.000 2.354 84 I HA 0.358 4.531 4.170 0.005 0.000 0.292 84 I C 0.405 176.646 176.117 0.206 0.000 0.989 84 I CA -0.151 61.257 61.300 0.180 0.000 1.188 84 I CB 1.266 39.361 38.000 0.158 0.000 1.342 84 I HN 0.886 nan 8.210 nan 0.000 0.457 85 E N 7.111 127.428 120.200 0.195 0.000 2.227 85 E HA 0.422 4.775 4.350 0.005 0.000 0.282 85 E C -1.480 175.264 176.600 0.241 0.000 1.015 85 E CA -0.531 55.999 56.400 0.217 0.000 0.823 85 E CB 1.163 30.971 29.700 0.179 0.000 1.081 85 E HN 0.507 nan 8.360 nan 0.000 0.396 86 L N 5.155 126.524 121.223 0.242 0.000 2.295 86 L HA 0.247 4.590 4.340 0.005 0.000 0.281 86 L C -0.295 176.798 176.870 0.371 0.000 1.018 86 L CA -0.720 54.329 54.840 0.349 0.000 0.841 86 L CB 1.026 43.238 42.059 0.256 0.000 1.218 86 L HN 0.517 nan 8.230 nan 0.000 0.424 87 H N 6.018 125.169 119.070 0.135 0.000 2.541 87 H HA 0.306 4.865 4.556 0.005 0.000 0.316 87 H C -2.002 173.073 175.328 -0.422 0.000 1.043 87 H CA -2.301 53.614 56.048 -0.222 0.000 1.232 87 H CB 2.143 31.429 29.762 -0.793 0.000 1.406 87 H HN 0.310 nan 8.280 nan 0.000 0.469 88 P HA -0.114 nan 4.420 nan 0.000 0.220 88 P C 0.820 177.611 177.300 -0.848 0.000 1.148 88 P CA 1.743 64.187 63.100 -1.093 0.000 0.803 88 P CB 0.481 31.674 31.700 -0.844 0.000 0.782 89 A N 0.931 123.458 122.820 -0.489 0.000 5.236 89 A HA -0.363 3.960 4.320 0.005 0.000 0.326 89 A C 1.710 178.795 177.584 -0.832 0.000 1.825 89 A CA 2.529 54.103 52.037 -0.773 0.000 0.710 89 A CB -2.328 16.213 19.000 -0.766 0.000 1.383 89 A HN 0.236 nan 8.150 nan 0.000 0.386 90 K N -0.244 119.595 120.400 -0.936 0.000 2.362 90 K HA 0.139 4.462 4.320 0.005 0.000 0.200 90 K C 1.669 177.920 176.600 -0.581 0.000 1.046 90 K CA 1.104 56.907 56.287 -0.807 0.000 0.952 90 K CB -0.257 31.763 32.500 -0.800 0.000 0.753 90 K HN 0.434 nan 8.250 nan 0.000 0.466 91 V N 1.355 120.885 119.914 -0.641 0.000 2.626 91 V HA -0.173 3.950 4.120 0.005 0.000 0.252 91 V C 1.157 176.983 176.094 -0.447 0.000 1.067 91 V CA 0.686 62.646 62.300 -0.566 0.000 1.081 91 V CB -0.515 30.792 31.823 -0.859 0.000 0.686 91 V HN 0.335 nan 8.190 nan 0.000 0.468 92 C N 2.083 121.110 119.300 -0.455 0.000 2.637 92 C HA 0.384 4.847 4.460 0.005 0.000 0.418 92 C C 0.457 175.288 174.990 -0.265 0.000 1.319 92 C CA -0.658 58.160 59.018 -0.333 0.000 1.949 92 C CB -0.682 26.878 27.740 -0.301 0.000 2.639 92 C HN 0.336 nan 8.230 nan 0.000 0.594 93 K N 3.509 123.789 120.400 -0.200 0.000 2.464 93 K HA 0.356 4.679 4.320 0.005 0.000 0.253 93 K C -2.027 174.504 176.600 -0.115 0.000 0.933 93 K CA -1.430 54.765 56.287 -0.153 0.000 0.801 93 K CB 1.967 34.383 32.500 -0.139 0.000 1.271 93 K HN 0.293 nan 8.250 nan 0.000 0.430 94 P HA 0.008 nan 4.420 nan 0.000 0.240 94 P C -0.278 176.967 177.300 -0.092 0.000 1.190 94 P CA 0.371 63.420 63.100 -0.085 0.000 0.781 94 P CB 0.431 32.098 31.700 -0.056 0.000 0.931 95 T N 0.237 114.733 114.554 -0.096 0.000 2.786 95 T HA 0.314 4.667 4.350 0.005 0.000 0.283 95 T C 0.068 174.671 174.700 -0.163 0.000 0.992 95 T CA -0.295 61.749 62.100 -0.093 0.000 0.954 95 T CB 1.101 69.951 68.868 -0.030 0.000 0.934 95 T HN -0.142 nan 8.240 nan 0.000 0.440 96 S N 1.249 116.804 115.700 -0.240 0.000 2.552 96 S HA 0.087 4.560 4.470 0.005 0.000 0.289 96 S C 1.017 175.422 174.600 -0.324 0.000 1.304 96 S CA -0.375 57.565 58.200 -0.433 0.000 1.063 96 S CB -0.277 62.464 63.200 -0.765 0.000 0.848 96 S HN 1.078 nan 8.310 nan 0.000 0.499 97 C N 0.972 120.059 119.300 -0.355 0.000 4.933 97 C HA -0.170 4.293 4.460 0.005 0.000 0.249 97 C C 0.386 175.381 174.990 0.008 0.000 1.406 97 C CA -0.091 58.849 59.018 -0.130 0.000 1.505 97 C CB -2.461 25.228 27.740 -0.085 0.000 1.870 97 C HN 0.831 nan 8.230 nan 0.000 0.651 98 I N 2.280 122.809 120.570 -0.068 0.000 2.337 98 I HA 0.255 4.428 4.170 0.005 0.000 0.285 98 I C -1.801 174.261 176.117 -0.091 0.000 1.041 98 I CA -1.415 59.856 61.300 -0.048 0.000 1.199 98 I CB 1.119 39.102 38.000 -0.028 0.000 1.370 98 I HN 0.026 nan 8.210 nan 0.000 0.470 99 P HA 0.078 nan 4.420 nan 0.000 0.226 99 P C -0.031 177.218 177.300 -0.086 0.000 1.783 99 P CA -0.315 62.721 63.100 -0.106 0.000 0.980 99 P CB -0.157 31.501 31.700 -0.070 0.000 1.967 100 R N 1.829 122.271 120.500 -0.096 0.000 2.489 100 R HA 0.034 4.377 4.340 0.005 0.000 0.287 100 R C 0.004 176.240 176.300 -0.106 0.000 1.053 100 R CA -0.227 55.824 56.100 -0.082 0.000 1.036 100 R CB 0.059 30.311 30.300 -0.079 0.000 0.966 100 R HN 0.089 nan 8.270 nan 0.000 0.432 101 D N 2.944 123.287 120.400 -0.096 0.000 2.451 101 D HA -0.016 4.627 4.640 0.005 0.000 0.254 101 D C -0.706 175.516 176.300 -0.129 0.000 1.204 101 D CA 0.804 54.724 54.000 -0.132 0.000 0.896 101 D CB 0.626 41.352 40.800 -0.122 0.000 1.136 101 D HN 0.619 nan 8.370 nan 0.000 0.499 102 T N 0.095 114.558 114.554 -0.152 0.000 2.841 102 T HA 0.291 4.644 4.350 0.005 0.000 0.296 102 T C 0.939 175.565 174.700 -0.123 0.000 1.166 102 T CA -0.968 61.058 62.100 -0.124 0.000 1.007 102 T CB 1.585 70.380 68.868 -0.121 0.000 1.253 102 T HN 0.279 nan 8.240 nan 0.000 0.511 103 K N 0.170 120.519 120.400 -0.084 0.000 2.063 103 K HA -0.168 4.155 4.320 0.005 0.000 0.208 103 K C 1.613 178.181 176.600 -0.053 0.000 1.048 103 K CA 1.951 58.203 56.287 -0.057 0.000 0.928 103 K CB -0.190 32.290 32.500 -0.033 0.000 0.713 103 K HN 0.650 nan 8.250 nan 0.000 0.442 104 E N 0.772 120.931 120.200 -0.069 0.000 2.106 104 E HA -0.159 4.194 4.350 0.005 0.000 0.192 104 E C 1.723 178.269 176.600 -0.090 0.000 0.984 104 E CA 0.703 57.065 56.400 -0.063 0.000 0.806 104 E CB -0.150 29.498 29.700 -0.086 0.000 0.750 104 E HN 0.200 nan 8.360 nan 0.000 0.458 105 L N 0.891 122.011 121.223 -0.171 0.000 2.027 105 L HA -0.124 4.219 4.340 0.005 0.000 0.206 105 L C 1.938 178.656 176.870 -0.254 0.000 1.074 105 L CA 1.784 56.446 54.840 -0.297 0.000 0.745 105 L CB -0.172 41.683 42.059 -0.340 0.000 0.898 105 L HN -0.054 nan 8.230 nan 0.000 0.433 106 R N -0.450 119.964 120.500 -0.143 0.000 2.081 106 R HA -0.179 4.164 4.340 0.005 0.000 0.235 106 R C 2.180 178.588 176.300 0.179 0.000 1.131 106 R CA 1.750 57.855 56.100 0.009 0.000 0.960 106 R CB -0.423 29.827 30.300 -0.082 0.000 0.856 106 R HN 0.515 nan 8.270 nan 0.000 0.436 107 E N -0.464 119.793 120.200 0.096 0.000 2.118 107 E HA -0.238 4.115 4.350 0.005 0.000 0.195 107 E C 1.590 178.258 176.600 0.114 0.000 0.992 107 E CA 1.272 57.735 56.400 0.105 0.000 0.804 107 E CB -0.134 29.606 29.700 0.067 0.000 0.741 107 E HN 0.392 nan 8.360 nan 0.000 0.458 108 W N 0.076 121.320 121.300 -0.093 0.000 2.379 108 W HA -0.218 4.446 4.660 0.006 0.000 0.307 108 W C 1.625 178.117 176.519 -0.044 0.000 1.200 108 W CA 1.319 58.593 57.345 -0.119 0.000 1.297 108 W CB -0.304 29.016 29.460 -0.234 0.000 1.140 108 W HN 0.067 nan 8.180 nan 0.000 0.507 109 Y N 0.135 120.557 120.300 0.202 0.000 2.114 109 Y HA -0.286 4.267 4.550 0.004 0.000 0.282 109 Y C 2.530 178.350 175.900 -0.134 0.000 1.165 109 Y CA 1.914 60.048 58.100 0.058 0.000 1.148 109 Y CB -1.464 37.189 38.460 0.322 0.000 0.972 109 Y HN -0.208 nan 8.280 nan 0.000 0.504 110 V N 0.248 120.260 119.914 0.163 0.000 2.343 110 V HA -0.304 3.819 4.120 0.005 0.000 0.247 110 V C 2.401 178.418 176.094 -0.128 0.000 1.051 110 V CA 2.144 64.450 62.300 0.010 0.000 1.036 110 V CB -0.671 31.239 31.823 0.144 0.000 0.654 110 V HN 0.338 nan 8.190 nan 0.000 0.451 111 K N -0.365 119.954 120.400 -0.135 0.000 2.032 111 K HA -0.228 4.095 4.320 0.005 0.000 0.209 111 K C 2.196 178.622 176.600 -0.291 0.000 1.048 111 K CA 1.820 57.996 56.287 -0.185 0.000 0.927 111 K CB -0.149 32.239 32.500 -0.187 0.000 0.712 111 K HN 0.241 nan 8.250 nan 0.000 0.441 112 M N 0.748 120.067 119.600 -0.468 0.000 2.175 112 M HA -0.081 4.402 4.480 0.005 0.000 0.264 112 M C 2.211 178.278 176.300 -0.389 0.000 1.063 112 M CA 1.231 56.241 55.300 -0.484 0.000 1.119 112 M CB -0.781 31.358 32.600 -0.768 0.000 1.377 112 M HN 0.190 nan 8.290 nan 0.000 0.415 113 L N -0.199 120.746 121.223 -0.464 0.000 2.046 113 L HA -0.194 4.149 4.340 0.005 0.000 0.208 113 L C 2.617 179.147 176.870 -0.568 0.000 1.077 113 L CA 1.040 55.466 54.840 -0.689 0.000 0.747 113 L CB -0.564 40.741 42.059 -1.257 0.000 0.896 113 L HN 0.274 nan 8.230 nan 0.000 0.432 114 E N -0.005 119.979 120.200 -0.361 0.000 2.085 114 E HA -0.241 4.112 4.350 0.005 0.000 0.194 114 E C 2.075 178.622 176.600 -0.089 0.000 0.994 114 E CA 1.121 57.465 56.400 -0.092 0.000 0.801 114 E CB -0.106 29.577 29.700 -0.030 0.000 0.743 114 E HN 0.493 nan 8.360 nan 0.000 0.453 115 E N 0.366 120.485 120.200 -0.134 0.000 2.031 115 E HA -0.159 4.194 4.350 0.005 0.000 0.193 115 E C 2.055 178.592 176.600 -0.106 0.000 0.994 115 E CA 1.021 57.359 56.400 -0.103 0.000 0.800 115 E CB -0.086 29.544 29.700 -0.117 0.000 0.752 115 E HN 0.165 nan 8.360 nan 0.000 0.447 116 A N 1.016 123.741 122.820 -0.158 0.000 1.908 116 A HA -0.274 4.049 4.320 0.005 0.000 0.218 116 A C 2.093 179.593 177.584 -0.141 0.000 1.181 116 A CA 2.003 53.937 52.037 -0.172 0.000 0.627 116 A CB -0.568 18.302 19.000 -0.217 0.000 0.818 116 A HN 0.175 nan 8.150 nan 0.000 0.445 117 Q N 0.116 119.856 119.800 -0.101 0.000 2.079 117 Q HA -0.094 4.249 4.340 0.005 0.000 0.200 117 Q C 2.204 178.192 176.000 -0.020 0.000 0.974 117 Q CA 2.137 57.927 55.803 -0.022 0.000 0.840 117 Q CB -0.465 28.341 28.738 0.114 0.000 0.898 117 Q HN 0.552 nan 8.270 nan 0.000 0.430 118 S N -0.310 115.379 115.700 -0.019 0.000 2.400 118 S HA -0.062 4.411 4.470 0.005 0.000 0.232 118 S C 1.333 175.925 174.600 -0.013 0.000 1.025 118 S CA 1.121 59.314 58.200 -0.011 0.000 0.993 118 S CB -0.093 63.102 63.200 -0.009 0.000 0.808 118 S HN 0.403 nan 8.310 nan 0.000 0.478 119 L N 0.636 121.839 121.223 -0.034 0.000 2.667 119 L HA 0.292 4.635 4.340 0.005 0.000 0.232 119 L C -0.212 176.624 176.870 -0.056 0.000 1.138 119 L CA -0.128 54.700 54.840 -0.021 0.000 0.921 119 L CB -0.550 41.502 42.059 -0.011 0.000 1.180 119 L HN 0.244 nan 8.230 nan 0.000 0.487 120 N N 0.765 119.414 118.700 -0.085 0.000 2.740 120 N HA -0.188 4.555 4.740 0.005 0.000 0.248 120 N C -0.460 174.883 175.510 -0.278 0.000 1.062 120 N CA 0.234 53.218 53.050 -0.110 0.000 0.704 120 N CB -1.105 37.367 38.487 -0.025 0.000 0.968 120 N HN 0.298 nan 8.380 nan 0.000 0.547 121 I N 1.026 121.352 120.570 -0.406 0.000 2.312 121 I HA 0.294 4.467 4.170 0.005 0.000 0.290 121 I C -1.941 173.839 176.117 -0.562 0.000 1.008 121 I CA -2.047 58.778 61.300 -0.793 0.000 1.226 121 I CB 1.014 38.620 38.000 -0.658 0.000 1.371 121 I HN -0.155 nan 8.210 nan 0.000 0.468 122 P HA 0.115 nan 4.420 nan 0.000 0.271 122 P C -0.715 176.458 177.300 -0.212 0.000 1.226 122 P CA -0.013 62.902 63.100 -0.307 0.000 0.765 122 P CB 0.984 32.579 31.700 -0.174 0.000 0.835 123 V N 1.075 120.874 119.914 -0.191 0.000 2.962 123 V HA 0.699 4.822 4.120 0.005 0.000 0.313 123 V C -1.101 174.881 176.094 -0.187 0.000 1.099 123 V CA -1.072 61.170 62.300 -0.096 0.000 0.971 123 V CB 2.011 33.763 31.823 -0.119 0.000 1.028 123 V HN 0.211 nan 8.190 nan 0.000 0.430 124 F N 2.243 122.191 119.950 -0.005 0.000 2.520 124 F HA 0.727 5.257 4.527 0.005 0.000 0.322 124 F C -0.177 175.612 175.800 -0.019 0.000 1.103 124 F CA -0.728 57.274 58.000 0.003 0.000 0.926 124 F CB 2.176 41.198 39.000 0.035 0.000 1.154 124 F HN 0.375 nan 8.300 nan 0.000 0.453 125 L N 4.060 125.323 121.223 0.067 0.000 2.282 125 L HA 0.481 4.824 4.340 0.005 0.000 0.288 125 L C -0.595 176.256 176.870 -0.030 0.000 1.033 125 L CA -1.150 53.694 54.840 0.007 0.000 0.807 125 L CB 1.508 43.430 42.059 -0.229 0.000 1.209 125 L HN 0.279 nan 8.230 nan 0.000 0.423 126 V N 5.124 125.027 119.914 -0.018 0.000 2.415 126 V HA 0.015 4.138 4.120 0.005 0.000 0.267 126 V C 1.092 177.108 176.094 -0.130 0.000 1.042 126 V CA 0.214 62.402 62.300 -0.187 0.000 1.000 126 V CB 0.582 32.080 31.823 -0.541 0.000 1.015 126 V HN 0.760 nan 8.190 nan 0.000 0.478 127 I N 1.311 121.766 120.570 -0.192 0.000 4.181 127 I HA 0.453 4.626 4.170 0.005 0.000 0.331 127 I C 0.462 176.491 176.117 -0.146 0.000 1.312 127 I CA 0.386 61.580 61.300 -0.177 0.000 1.146 127 I CB 0.406 38.184 38.000 -0.370 0.000 1.074 127 I HN 0.407 nan 8.210 nan 0.000 0.402 128 M N 0.970 120.476 119.600 -0.157 0.000 2.386 128 M HA 0.555 5.038 4.480 0.005 0.000 0.293 128 M C -0.796 175.432 176.300 -0.119 0.000 1.120 128 M CA -0.405 54.836 55.300 -0.099 0.000 0.909 128 M CB 2.511 35.070 32.600 -0.069 0.000 1.661 128 M HN 0.123 nan 8.290 nan 0.000 0.452 129 S N 1.160 116.808 115.700 -0.085 0.000 2.565 129 S HA 0.689 5.162 4.470 0.005 0.000 0.274 129 S C -0.770 173.778 174.600 -0.087 0.000 1.144 129 S CA 0.216 58.380 58.200 -0.061 0.000 0.849 129 S CB 1.660 64.858 63.200 -0.005 0.000 1.103 129 S HN 1.425 nan 8.310 nan 0.000 0.455 130 A N 1.305 124.041 122.820 -0.141 0.000 2.640 130 A HA 0.122 4.445 4.320 0.005 0.000 0.300 130 A C 1.744 179.121 177.584 -0.345 0.000 1.499 130 A CA 1.822 53.673 52.037 -0.309 0.000 0.759 130 A CB -2.315 16.653 19.000 -0.053 0.000 1.048 130 A HN 2.784 nan 8.150 nan 0.000 0.450 131 G N -1.774 106.858 108.800 -0.280 0.000 2.168 131 G HA2 -0.172 3.791 3.960 0.005 0.000 0.263 131 G HA3 -0.172 3.791 3.960 0.005 0.000 0.263 131 G C -0.026 174.786 174.900 -0.147 0.000 0.977 131 G CA 1.259 46.223 45.100 -0.226 0.000 0.659 131 G HN 2.008 nan 8.290 nan 0.000 0.533 132 E N 0.308 120.446 120.200 -0.104 0.000 2.417 132 E HA 0.453 4.806 4.350 0.005 0.000 0.261 132 E C 1.544 178.141 176.600 -0.006 0.000 1.000 132 E CA 0.022 56.390 56.400 -0.053 0.000 0.919 132 E CB 0.242 29.918 29.700 -0.039 0.000 0.955 132 E HN 0.481 nan 8.360 nan 0.000 0.455 133 R N 3.001 123.504 120.500 0.005 0.000 2.189 133 R HA 0.141 4.484 4.340 0.005 0.000 0.203 133 R C 0.095 176.482 176.300 0.145 0.000 1.012 133 R CA 0.579 56.726 56.100 0.079 0.000 1.015 133 R CB 0.174 30.486 30.300 0.021 0.000 0.938 133 R HN 0.445 nan 8.270 nan 0.000 0.472 134 N N 1.424 120.155 118.700 0.053 0.000 3.194 134 N HA 0.056 4.799 4.740 0.005 0.000 0.271 134 N C -0.896 174.616 175.510 0.002 0.000 1.308 134 N CA -0.271 52.789 53.050 0.018 0.000 1.042 134 N CB 1.109 39.592 38.487 -0.007 0.000 1.310 134 N HN 0.132 nan 8.380 nan 0.000 0.502 135 T N -2.808 111.767 114.554 0.035 0.000 2.897 135 T HA 0.401 4.754 4.350 0.005 0.000 0.278 135 T C 0.812 175.535 174.700 0.040 0.000 0.981 135 T CA -0.990 61.140 62.100 0.050 0.000 0.973 135 T CB 0.807 69.761 68.868 0.144 0.000 1.092 135 T HN 0.021 nan 8.240 nan 0.000 0.543 136 V N -1.176 118.739 119.914 0.003 0.000 2.788 136 V HA 0.303 4.426 4.120 0.005 0.000 0.307 136 V C -2.582 173.595 176.094 0.138 0.000 1.069 136 V CA -1.587 60.664 62.300 -0.080 0.000 1.173 136 V CB -1.036 30.569 31.823 -0.364 0.000 0.925 136 V HN 0.740 nan 8.190 nan 0.000 0.492 137 P HA 0.253 nan 4.420 nan 0.000 0.268 137 P C -2.204 175.263 177.300 0.278 0.000 1.205 137 P CA -1.469 61.715 63.100 0.140 0.000 0.771 137 P CB 0.047 31.815 31.700 0.114 0.000 0.858 138 P HA -0.224 nan 4.420 nan 0.000 0.217 138 P C 1.403 178.825 177.300 0.204 0.000 1.148 138 P CA 1.496 64.725 63.100 0.216 0.000 0.828 138 P CB -0.188 31.518 31.700 0.010 0.000 0.783 139 E N -1.187 119.105 120.200 0.155 0.000 2.106 139 E HA -0.217 4.136 4.350 0.005 0.000 0.192 139 E C 2.095 178.779 176.600 0.141 0.000 0.984 139 E CA 1.005 57.484 56.400 0.131 0.000 0.806 139 E CB -1.465 28.294 29.700 0.098 0.000 0.750 139 E HN 0.355 nan 8.360 nan 0.000 0.458 140 W N 1.833 123.144 121.300 0.018 0.000 2.358 140 W HA -0.158 4.504 4.660 0.004 0.000 0.303 140 W C 2.198 178.677 176.519 -0.066 0.000 1.208 140 W CA 1.627 58.965 57.345 -0.011 0.000 1.274 140 W CB -0.284 29.176 29.460 0.001 0.000 1.138 140 W HN 0.163 nan 8.180 nan 0.000 0.515 141 L N 1.201 122.502 121.223 0.129 0.000 2.027 141 L HA -0.194 4.149 4.340 0.005 0.000 0.206 141 L C 2.273 178.926 176.870 -0.362 0.000 1.074 141 L CA 2.696 57.397 54.840 -0.231 0.000 0.745 141 L CB -1.414 40.653 42.059 0.012 0.000 0.898 141 L HN 0.089 nan 8.230 nan 0.000 0.433 142 D N -0.221 120.155 120.400 -0.041 0.000 2.126 142 D HA -0.282 4.361 4.640 0.005 0.000 0.190 142 D C 1.868 178.046 176.300 -0.203 0.000 1.001 142 D CA 1.972 56.003 54.000 0.052 0.000 0.841 142 D CB 0.043 40.962 40.800 0.198 0.000 0.949 142 D HN 0.603 nan 8.370 nan 0.000 0.446 143 E N -0.509 119.552 120.200 -0.233 0.000 2.085 143 E HA -0.209 4.144 4.350 0.005 0.000 0.194 143 E C 2.321 178.673 176.600 -0.413 0.000 0.994 143 E CA 0.920 57.146 56.400 -0.291 0.000 0.801 143 E CB 0.020 29.549 29.700 -0.285 0.000 0.743 143 E HN 0.330 nan 8.360 nan 0.000 0.453 144 Q N -0.223 119.216 119.800 -0.601 0.000 2.123 144 Q HA -0.094 4.249 4.340 0.005 0.000 0.199 144 Q C 2.016 177.792 176.000 -0.374 0.000 0.966 144 Q CA 1.023 56.514 55.803 -0.519 0.000 0.845 144 Q CB -0.408 27.835 28.738 -0.825 0.000 0.907 144 Q HN 0.284 nan 8.270 nan 0.000 0.439 145 F N 1.813 121.451 119.950 -0.518 0.000 2.126 145 F HA -0.179 4.351 4.527 0.005 0.000 0.299 145 F C 2.421 177.846 175.800 -0.625 0.000 1.096 145 F CA 1.193 58.799 58.000 -0.658 0.000 1.255 145 F CB -0.593 37.702 39.000 -1.175 0.000 0.997 145 F HN 0.185 nan 8.300 nan 0.000 0.479 146 Q N -0.257 119.278 119.800 -0.441 0.000 2.084 146 Q HA -0.247 4.096 4.340 0.005 0.000 0.202 146 Q C 2.248 178.118 176.000 -0.216 0.000 0.978 146 Q CA 1.822 57.493 55.803 -0.220 0.000 0.844 146 Q CB -0.230 28.426 28.738 -0.136 0.000 0.898 146 Q HN 0.379 nan 8.270 nan 0.000 0.426 147 K N -0.496 119.701 120.400 -0.339 0.000 2.137 147 K HA -0.038 4.285 4.320 0.005 0.000 0.202 147 K C -0.356 175.856 176.600 -0.646 0.000 1.052 147 K CA 0.511 56.469 56.287 -0.547 0.000 0.961 147 K CB 0.416 32.419 32.500 -0.828 0.000 0.741 147 K HN 0.022 nan 8.250 nan 0.000 0.452 148 Y N 0.794 120.995 120.300 -0.165 0.000 2.402 148 Y HA 0.124 4.676 4.550 0.004 0.000 0.332 148 Y C 1.041 176.878 175.900 -0.106 0.000 0.960 148 Y CA -0.824 57.190 58.100 -0.144 0.000 1.228 148 Y CB 1.682 40.028 38.460 -0.189 0.000 1.120 148 Y HN 0.060 nan 8.280 nan 0.000 0.491 149 S N 0.032 115.750 115.700 0.030 0.000 2.419 149 S HA -0.164 4.309 4.470 0.005 0.000 0.233 149 S C 1.667 176.266 174.600 -0.002 0.000 1.016 149 S CA 1.264 59.470 58.200 0.010 0.000 0.974 149 S CB -0.808 62.388 63.200 -0.007 0.000 0.786 149 S HN 0.595 nan 8.310 nan 0.000 0.492 150 V N -1.172 118.738 119.914 -0.007 0.000 3.217 150 V HA 0.324 4.447 4.120 0.005 0.000 0.264 150 V C 0.931 176.949 176.094 -0.126 0.000 1.135 150 V CA 0.097 62.348 62.300 -0.082 0.000 1.142 150 V CB -1.134 30.617 31.823 -0.120 0.000 0.754 150 V HN 0.434 nan 8.190 nan 0.000 0.484 151 L N 2.329 123.505 121.223 -0.079 0.000 2.433 151 L HA 0.373 4.716 4.340 0.005 0.000 0.284 151 L C 1.142 177.973 176.870 -0.066 0.000 1.120 151 L CA 0.334 55.099 54.840 -0.126 0.000 0.879 151 L CB 0.224 42.201 42.059 -0.137 0.000 1.232 151 L HN 0.071 nan 8.230 nan 0.000 0.454 152 K N 3.602 123.790 120.400 -0.353 0.000 2.379 152 K HA 0.481 4.804 4.320 0.005 0.000 0.194 152 K C 0.717 177.057 176.600 -0.434 0.000 1.031 152 K CA 0.614 56.617 56.287 -0.474 0.000 1.037 152 K CB 0.406 32.443 32.500 -0.772 0.000 0.824 152 K HN 0.790 nan 8.250 nan 0.000 0.516 153 G N 0.144 108.750 108.800 -0.323 0.000 2.345 153 G HA2 0.241 4.204 3.960 0.005 0.000 0.285 153 G HA3 0.241 4.204 3.960 0.005 0.000 0.285 153 G C -1.615 173.405 174.900 0.201 0.000 1.297 153 G CA -0.328 44.887 45.100 0.191 0.000 0.875 153 G HN 0.086 nan 8.290 nan 0.000 0.506 154 V N -2.403 117.701 119.914 0.318 0.000 3.130 154 V HA 0.951 5.074 4.120 0.005 0.000 0.310 154 V C -0.938 175.101 176.094 -0.093 0.000 1.158 154 V CA -1.183 61.160 62.300 0.071 0.000 1.029 154 V CB 1.686 33.456 31.823 -0.087 0.000 1.057 154 V HN 0.994 nan 8.190 nan 0.000 0.436 155 L N 2.320 123.426 121.223 -0.195 0.000 2.362 155 L HA 0.650 4.993 4.340 0.005 0.000 0.271 155 L C -0.460 176.191 176.870 -0.365 0.000 1.002 155 L CA -0.384 54.285 54.840 -0.286 0.000 0.818 155 L CB 1.941 43.955 42.059 -0.075 0.000 1.298 155 L HN 0.832 nan 8.230 nan 0.000 0.420 156 N N 3.073 121.515 118.700 -0.430 0.000 2.417 156 N HA 0.598 5.341 4.740 0.005 0.000 0.274 156 N C -1.486 173.988 175.510 -0.060 0.000 0.987 156 N CA -0.259 52.591 53.050 -0.334 0.000 0.912 156 N CB 1.050 39.160 38.487 -0.630 0.000 1.177 156 N HN 0.506 nan 8.380 nan 0.000 0.490 157 I N 2.082 122.662 120.570 0.017 0.000 2.468 157 I HA 0.270 4.443 4.170 0.005 0.000 0.285 157 I C -0.466 175.735 176.117 0.140 0.000 1.039 157 I CA -0.653 60.761 61.300 0.190 0.000 1.074 157 I CB 1.405 39.517 38.000 0.187 0.000 1.228 157 I HN 0.642 nan 8.210 nan 0.000 0.436 158 E N 5.837 126.140 120.200 0.172 0.000 7.230 158 E HA -0.152 4.201 4.350 0.005 0.000 0.212 158 E C -1.043 175.403 176.600 -0.256 0.000 0.998 158 E CA 0.144 56.538 56.400 -0.010 0.000 1.594 158 E CB -0.140 29.613 29.700 0.089 0.000 0.917 158 E HN 0.890 nan 8.360 nan 0.000 0.275 159 N N 2.669 121.075 118.700 -0.490 0.000 1.986 159 N HA -0.012 4.731 4.740 0.005 0.000 0.227 159 N C 0.806 176.011 175.510 -0.508 0.000 1.387 159 N CA 0.601 53.365 53.050 -0.476 0.000 0.810 159 N CB 0.141 38.648 38.487 0.032 0.000 1.140 159 N HN 0.521 nan 8.380 nan 0.000 0.504 160 Y N 0.630 120.645 120.300 -0.474 0.000 2.315 160 Y HA -0.045 4.508 4.550 0.005 0.000 0.288 160 Y C 2.031 178.126 175.900 0.324 0.000 1.154 160 Y CA 0.544 58.510 58.100 -0.223 0.000 1.229 160 Y CB -1.044 37.270 38.460 -0.243 0.000 0.980 160 Y HN 0.183 nan 8.280 nan 0.000 0.540 161 W N 0.242 121.586 121.300 0.073 0.000 3.290 161 W HA 0.409 5.072 4.660 0.005 0.000 0.287 161 W C 0.156 176.777 176.519 0.169 0.000 1.288 161 W CA -0.258 57.206 57.345 0.199 0.000 1.725 161 W CB -0.362 29.168 29.460 0.115 0.000 1.103 161 W HN 0.253 nan 8.180 nan 0.000 0.670 162 I N 0.805 121.245 120.570 -0.216 0.000 2.788 162 I HA 0.177 4.350 4.170 0.005 0.000 0.322 162 I C -0.910 175.153 176.117 -0.090 0.000 1.494 162 I CA -0.785 60.330 61.300 -0.309 0.000 0.814 162 I CB -0.120 37.276 38.000 -1.007 0.000 1.795 162 I HN -0.177 nan 8.210 nan 0.000 0.607 163 Y N 3.260 123.609 120.300 0.082 0.000 2.497 163 Y HA 0.351 4.904 4.550 0.005 0.000 0.334 163 Y C 0.163 176.110 175.900 0.078 0.000 1.199 163 Y CA 0.487 58.694 58.100 0.179 0.000 1.425 163 Y CB 0.519 39.220 38.460 0.402 0.000 1.291 163 Y HN 0.626 nan 8.280 nan 0.000 0.562 164 N N 1.373 119.554 118.700 -0.865 0.000 2.647 164 N HA 0.205 4.948 4.740 0.005 0.000 0.266 164 N C -0.805 174.117 175.510 -0.980 0.000 1.373 164 N CA -0.720 51.901 53.050 -0.716 0.000 0.807 164 N CB 0.462 38.749 38.487 -0.333 0.000 1.513 164 N HN 0.471 nan 8.380 nan 0.000 0.505 165 N N -0.726 117.687 118.700 -0.478 0.000 2.521 165 N HA -0.075 4.668 4.740 0.005 0.000 0.188 165 N C 0.247 175.607 175.510 -0.251 0.000 1.146 165 N CA 0.715 53.601 53.050 -0.273 0.000 0.893 165 N CB -0.093 38.350 38.487 -0.074 0.000 0.975 165 N HN 0.698 nan 8.380 nan 0.000 0.451 166 Q N -0.160 119.424 119.800 -0.360 0.000 2.402 166 Q HA 0.229 4.572 4.340 0.005 0.000 0.206 166 Q C 1.633 177.290 176.000 -0.570 0.000 0.919 166 Q CA 0.170 55.655 55.803 -0.529 0.000 0.923 166 Q CB 0.186 28.507 28.738 -0.694 0.000 1.048 166 Q HN 0.405 nan 8.270 nan 0.000 0.515 167 L N 0.346 121.355 121.223 -0.356 0.000 2.017 167 L HA -0.179 4.164 4.340 0.005 0.000 0.208 167 L C 2.517 179.325 176.870 -0.104 0.000 1.073 167 L CA 1.262 55.979 54.840 -0.204 0.000 0.745 167 L CB -0.675 41.327 42.059 -0.094 0.000 0.894 167 L HN 0.199 nan 8.230 nan 0.000 0.432 168 A N 0.524 123.358 122.820 0.024 0.000 1.855 168 A HA -0.080 4.243 4.320 0.005 0.000 0.215 168 A C -0.016 177.670 177.584 0.169 0.000 1.191 168 A CA 1.495 53.605 52.037 0.122 0.000 0.613 168 A CB -1.828 17.276 19.000 0.172 0.000 0.829 168 A HN 0.283 nan 8.150 nan 0.000 0.442 169 P HA -0.160 nan 4.420 nan 0.000 0.217 169 P C 0.997 178.385 177.300 0.147 0.000 1.150 169 P CA 1.618 64.799 63.100 0.136 0.000 0.832 169 P CB -0.440 31.308 31.700 0.080 0.000 0.787 170 H N -0.594 118.436 119.070 -0.066 0.000 2.319 170 H HA -0.055 4.504 4.556 0.005 0.000 0.299 170 H C 2.158 177.373 175.328 -0.188 0.000 1.092 170 H CA 1.129 57.067 56.048 -0.183 0.000 1.302 170 H CB -0.241 29.436 29.762 -0.142 0.000 1.373 170 H HN 0.120 nan 8.280 nan 0.000 0.497 171 S N 0.554 116.278 115.700 0.041 0.000 2.370 171 S HA -0.188 4.285 4.470 0.005 0.000 0.226 171 S C 2.473 176.994 174.600 -0.131 0.000 1.033 171 S CA 0.790 58.913 58.200 -0.129 0.000 1.011 171 S CB -0.267 62.730 63.200 -0.338 0.000 0.852 171 S HN 0.514 nan 8.310 nan 0.000 0.457 172 A N 2.078 125.022 122.820 0.207 0.000 1.908 172 A HA -0.155 4.168 4.320 0.005 0.000 0.218 172 A C 2.098 179.679 177.584 -0.006 0.000 1.181 172 A CA 1.368 53.504 52.037 0.164 0.000 0.627 172 A CB -0.363 18.778 19.000 0.235 0.000 0.818 172 A HN 0.243 nan 8.150 nan 0.000 0.445 173 K N -1.011 119.353 120.400 -0.060 0.000 2.057 173 K HA -0.107 4.216 4.320 0.005 0.000 0.206 173 K C 1.792 178.333 176.600 -0.099 0.000 1.050 173 K CA 1.394 57.609 56.287 -0.120 0.000 0.935 173 K CB -0.683 31.678 32.500 -0.231 0.000 0.715 173 K HN 0.637 nan 8.250 nan 0.000 0.439 174 Y N 0.976 121.238 120.300 -0.064 0.000 2.242 174 Y HA -0.138 4.415 4.550 0.005 0.000 0.291 174 Y C 2.208 178.094 175.900 -0.024 0.000 1.137 174 Y CA 0.394 58.500 58.100 0.010 0.000 1.181 174 Y CB -0.710 37.828 38.460 0.130 0.000 0.989 174 Y HN -0.050 nan 8.280 nan 0.000 0.527 175 L N 0.664 121.824 121.223 -0.105 0.000 2.042 175 L HA -0.212 4.131 4.340 0.005 0.000 0.210 175 L C 2.276 179.005 176.870 -0.236 0.000 1.076 175 L CA 2.063 56.842 54.840 -0.101 0.000 0.749 175 L CB -0.862 41.113 42.059 -0.140 0.000 0.893 175 L HN 0.327 nan 8.230 nan 0.000 0.432 176 E N -0.946 119.053 120.200 -0.335 0.000 2.085 176 E HA -0.200 4.153 4.350 0.005 0.000 0.194 176 E C 2.032 178.427 176.600 -0.342 0.000 0.994 176 E CA 1.771 57.792 56.400 -0.631 0.000 0.801 176 E CB -0.045 29.473 29.700 -0.305 0.000 0.743 176 E HN 0.431 nan 8.360 nan 0.000 0.453 177 V N 0.606 120.487 119.914 -0.056 0.000 2.295 177 V HA -0.342 3.781 4.120 0.005 0.000 0.246 177 V C 2.591 178.754 176.094 0.116 0.000 1.049 177 V CA 1.693 64.075 62.300 0.136 0.000 1.024 177 V CB -0.597 31.428 31.823 0.337 0.000 0.648 177 V HN 0.540 nan 8.190 nan 0.000 0.447 178 C N 0.362 119.725 119.300 0.105 0.000 2.413 178 C HA -0.152 4.311 4.460 0.005 0.000 0.276 178 C C 3.128 177.974 174.990 -0.240 0.000 1.236 178 C CA 0.925 59.903 59.018 -0.066 0.000 1.735 178 C CB -1.407 26.426 27.740 0.155 0.000 2.031 178 C HN 0.641 nan 8.230 nan 0.000 0.474 179 A N 0.143 122.791 122.820 -0.286 0.000 1.940 179 A HA -0.250 4.073 4.320 0.005 0.000 0.219 179 A C 2.202 179.605 177.584 -0.301 0.000 1.176 179 A CA 2.060 53.903 52.037 -0.323 0.000 0.631 179 A CB -0.622 18.048 19.000 -0.551 0.000 0.814 179 A HN 0.710 nan 8.150 nan 0.000 0.446 180 K N -1.938 118.261 120.400 -0.334 0.000 2.103 180 K HA -0.175 4.148 4.320 0.005 0.000 0.207 180 K C 0.653 176.879 176.600 -0.624 0.000 1.048 180 K CA 1.699 57.717 56.287 -0.448 0.000 0.930 180 K CB -0.207 32.014 32.500 -0.465 0.000 0.716 180 K HN 0.593 nan 8.250 nan 0.000 0.444 181 Y N -0.794 119.289 120.300 -0.362 0.000 2.584 181 Y HA 0.256 4.809 4.550 0.006 0.000 0.254 181 Y C 0.910 176.576 175.900 -0.391 0.000 1.177 181 Y CA 0.114 57.961 58.100 -0.422 0.000 1.216 181 Y CB 1.243 39.267 38.460 -0.726 0.000 1.172 181 Y HN 0.245 nan 8.280 nan 0.000 0.529 182 G N 0.612 109.271 108.800 -0.235 0.000 2.198 182 G HA2 -0.181 3.782 3.960 0.005 0.000 0.260 182 G HA3 -0.181 3.782 3.960 0.005 0.000 0.260 182 G C 0.341 175.110 174.900 -0.218 0.000 1.025 182 G CA 0.239 45.225 45.100 -0.190 0.000 0.769 182 G HN 0.629 nan 8.290 nan 0.000 0.507 183 A N -0.932 121.705 122.820 -0.305 0.000 2.248 183 A HA 0.876 5.199 4.320 0.005 0.000 0.316 183 A C -0.113 177.387 177.584 -0.141 0.000 1.101 183 A CA -0.449 51.462 52.037 -0.210 0.000 0.875 183 A CB 0.805 19.545 19.000 -0.433 0.000 1.207 183 A HN 0.588 nan 8.150 nan 0.000 0.504 184 H N -1.400 117.810 119.070 0.233 0.000 2.524 184 H HA 0.507 5.066 4.556 0.005 0.000 0.353 184 H C -1.506 174.085 175.328 0.438 0.000 1.136 184 H CA -0.070 56.187 56.048 0.349 0.000 1.193 184 H CB 1.544 31.547 29.762 0.402 0.000 1.558 184 H HN 0.529 nan 8.280 nan 0.000 0.515 185 F N 3.943 124.124 119.950 0.385 0.000 2.385 185 F HA 0.458 4.988 4.527 0.005 0.000 0.360 185 F C -0.985 175.027 175.800 0.353 0.000 1.122 185 F CA -0.668 57.542 58.000 0.349 0.000 1.090 185 F CB 0.307 39.504 39.000 0.330 0.000 1.150 185 F HN 0.393 nan 8.300 nan 0.000 0.472 186 I N 6.448 126.934 120.570 -0.140 0.000 2.355 186 I HA 0.161 4.334 4.170 0.005 0.000 0.288 186 I C -1.346 174.697 176.117 -0.122 0.000 0.999 186 I CA -0.610 60.651 61.300 -0.065 0.000 1.163 186 I CB 1.018 38.925 38.000 -0.155 0.000 1.316 186 I HN 0.583 nan 8.210 nan 0.000 0.454 187 W N 7.438 128.724 121.300 -0.024 0.000 2.318 187 W HA 0.380 5.043 4.660 0.005 0.000 0.315 187 W C -0.643 176.011 176.519 0.225 0.000 1.033 187 W CA -0.665 56.780 57.345 0.166 0.000 1.275 187 W CB 0.560 30.331 29.460 0.519 0.000 1.250 187 W HN 0.451 nan 8.180 nan 0.000 0.421 188 H N 5.094 124.578 119.070 0.690 0.000 2.552 188 H HA 0.336 4.895 4.556 0.005 0.000 0.311 188 H C -0.277 175.404 175.328 0.588 0.000 1.071 188 H CA 0.374 56.751 56.048 0.548 0.000 1.307 188 H CB 1.535 31.497 29.762 0.333 0.000 1.416 188 H HN 0.341 nan 8.280 nan 0.000 0.464 189 D N 0.471 121.295 120.400 0.706 0.000 2.713 189 D HA 0.240 4.883 4.640 0.005 0.000 0.306 189 D C -1.000 175.589 176.300 0.482 0.000 1.299 189 D CA -0.348 53.836 54.000 0.307 0.000 0.823 189 D CB 2.469 43.057 40.800 -0.353 0.000 1.353 189 D HN 0.559 nan 8.370 nan 0.000 0.447 190 H N 0.670 119.699 119.070 -0.070 0.000 3.017 190 H HA 0.348 4.907 4.556 0.005 0.000 0.346 190 H C -0.946 174.280 175.328 -0.170 0.000 1.286 190 H CA -0.207 55.864 56.048 0.038 0.000 1.120 190 H CB 2.061 31.767 29.762 -0.093 0.000 1.860 190 H HN 0.548 nan 8.280 nan 0.000 0.542 191 E N 0.651 120.690 120.200 -0.268 0.000 7.893 191 E HA -0.131 4.222 4.350 0.005 0.000 0.479 191 E C -0.127 176.442 176.600 -0.053 0.000 0.816 191 E CA 0.286 56.614 56.400 -0.119 0.000 1.709 191 E CB 0.183 29.896 29.700 0.022 0.000 0.964 191 E HN 0.670 nan 8.360 nan 0.000 0.262 192 K N 1.478 121.906 120.400 0.048 0.000 2.007 192 K HA -0.103 4.220 4.320 0.005 0.000 0.206 192 K C 1.992 178.629 176.600 0.063 0.000 1.047 192 K CA 1.918 58.253 56.287 0.080 0.000 0.937 192 K CB -0.224 32.330 32.500 0.090 0.000 0.718 192 K HN 0.681 nan 8.250 nan 0.000 0.438 193 W N 1.161 122.509 121.300 0.081 0.000 2.342 193 W HA -0.204 4.459 4.660 0.005 0.000 0.297 193 W C 1.597 178.130 176.519 0.024 0.000 1.213 193 W CA 0.601 57.970 57.345 0.040 0.000 1.251 193 W CB -1.094 28.382 29.460 0.026 0.000 1.136 193 W HN -0.000 nan 8.180 nan 0.000 0.526 194 F N 0.327 119.334 119.950 -1.571 0.000 2.084 194 F HA -0.044 4.486 4.527 0.005 0.000 0.296 194 F C 2.305 177.650 175.800 -0.759 0.000 1.111 194 F CA 2.184 59.202 58.000 -1.636 0.000 1.224 194 F CB -1.039 37.056 39.000 -1.509 0.000 0.991 194 F HN -0.244 nan 8.300 nan 0.000 0.471 195 W N 1.083 122.263 121.300 -0.200 0.000 2.374 195 W HA -0.120 4.543 4.660 0.005 0.000 0.288 195 W C 2.359 178.909 176.519 0.052 0.000 1.218 195 W CA 1.213 58.532 57.345 -0.043 0.000 1.245 195 W CB -0.356 29.185 29.460 0.136 0.000 1.126 195 W HN 0.079 nan 8.180 nan 0.000 0.545 196 E N -0.618 119.722 120.200 0.233 0.000 2.085 196 E HA -0.190 4.163 4.350 0.005 0.000 0.194 196 E C 1.977 178.699 176.600 0.204 0.000 0.994 196 E CA 1.897 58.466 56.400 0.282 0.000 0.801 196 E CB -0.398 29.356 29.700 0.090 0.000 0.743 196 E HN 0.162 nan 8.360 nan 0.000 0.453 197 T N 1.180 115.667 114.554 -0.112 0.000 2.812 197 T HA -0.091 4.262 4.350 0.005 0.000 0.264 197 T C 1.802 176.375 174.700 -0.213 0.000 1.042 197 T CA 0.589 62.558 62.100 -0.218 0.000 1.140 197 T CB -0.029 68.532 68.868 -0.511 0.000 0.870 197 T HN 0.030 nan 8.240 nan 0.000 0.445 198 I N 1.109 121.443 120.570 -0.392 0.000 2.163 198 I HA -0.089 4.084 4.170 0.005 0.000 0.243 198 I C 2.204 178.295 176.117 -0.043 0.000 1.085 198 I CA 1.518 62.634 61.300 -0.307 0.000 1.347 198 I CB -1.014 36.606 38.000 -0.633 0.000 1.044 198 I HN 0.263 nan 8.210 nan 0.000 0.408 199 M N 0.242 119.827 119.600 -0.024 0.000 2.595 199 M HA -0.006 4.477 4.480 0.005 0.000 0.248 199 M C 1.482 177.702 176.300 -0.133 0.000 1.119 199 M CA 1.134 56.349 55.300 -0.142 0.000 1.079 199 M CB -0.989 31.247 32.600 -0.606 0.000 1.472 199 M HN 0.186 nan 8.290 nan 0.000 0.501 200 N N -0.356 118.391 118.700 0.078 0.000 2.457 200 N HA -0.075 4.668 4.740 0.005 0.000 0.180 200 N C -0.131 175.434 175.510 0.091 0.000 1.050 200 N CA 0.070 53.186 53.050 0.110 0.000 0.906 200 N CB 0.023 38.589 38.487 0.133 0.000 0.968 200 N HN 0.364 nan 8.380 nan 0.000 0.445 201 D N 0.946 121.426 120.400 0.132 0.000 2.434 201 D HA -0.005 4.638 4.640 0.005 0.000 0.252 201 D C -1.381 175.051 176.300 0.221 0.000 1.185 201 D CA -1.669 52.436 54.000 0.175 0.000 0.886 201 D CB 1.084 42.010 40.800 0.211 0.000 1.148 201 D HN 0.066 nan 8.370 nan 0.000 0.483 202 P HA -0.148 nan 4.420 nan 0.000 0.217 202 P C 1.124 178.546 177.300 0.204 0.000 1.150 202 P CA 1.083 64.305 63.100 0.203 0.000 0.832 202 P CB 0.100 31.884 31.700 0.139 0.000 0.787 203 T N -0.497 114.165 114.554 0.180 0.000 2.708 203 T HA -0.135 4.218 4.350 0.005 0.000 0.266 203 T C 1.532 176.344 174.700 0.187 0.000 1.037 203 T CA 1.106 63.301 62.100 0.158 0.000 1.146 203 T CB -0.953 68.005 68.868 0.151 0.000 0.865 203 T HN -0.008 nan 8.240 nan 0.000 0.435 204 F N 0.805 120.834 119.950 0.131 0.000 2.206 204 F HA 0.127 4.656 4.527 0.005 0.000 0.298 204 F C 1.827 177.708 175.800 0.134 0.000 1.090 204 F CA 0.184 58.270 58.000 0.144 0.000 1.323 204 F CB -0.389 38.730 39.000 0.198 0.000 1.028 204 F HN 0.098 nan 8.300 nan 0.000 0.492 205 F N 1.416 121.389 119.950 0.039 0.000 2.134 205 F HA -0.178 4.352 4.527 0.005 0.000 0.299 205 F C 2.411 178.143 175.800 -0.114 0.000 1.097 205 F CA 2.056 60.018 58.000 -0.063 0.000 1.264 205 F CB -0.713 38.286 39.000 -0.002 0.000 1.001 205 F HN 0.081 nan 8.300 nan 0.000 0.479 206 E N 0.590 120.703 120.200 -0.145 0.000 2.051 206 E HA -0.147 4.206 4.350 0.005 0.000 0.192 206 E C 2.167 178.582 176.600 -0.307 0.000 0.991 206 E CA 1.606 57.856 56.400 -0.250 0.000 0.799 206 E CB -0.661 28.988 29.700 -0.085 0.000 0.748 206 E HN 0.355 nan 8.360 nan 0.000 0.449 207 A N -0.063 122.609 122.820 -0.247 0.000 1.933 207 A HA -0.143 4.180 4.320 0.005 0.000 0.218 207 A C 2.422 179.818 177.584 -0.314 0.000 1.175 207 A CA 1.821 53.729 52.037 -0.214 0.000 0.628 207 A CB -0.687 18.246 19.000 -0.112 0.000 0.814 207 A HN 0.305 nan 8.150 nan 0.000 0.444 208 S N -0.231 115.186 115.700 -0.472 0.000 2.356 208 S HA -0.207 4.266 4.470 0.005 0.000 0.223 208 S C 2.083 176.549 174.600 -0.222 0.000 1.032 208 S CA 1.544 59.525 58.200 -0.365 0.000 1.005 208 S CB -0.357 62.600 63.200 -0.405 0.000 0.867 208 S HN 0.712 nan 8.310 nan 0.000 0.449 209 Q N 0.728 120.314 119.800 -0.358 0.000 2.135 209 Q HA -0.095 4.248 4.340 0.005 0.000 0.204 209 Q C 2.145 178.047 176.000 -0.163 0.000 0.981 209 Q CA 1.147 56.781 55.803 -0.282 0.000 0.856 209 Q CB -0.118 28.350 28.738 -0.451 0.000 0.902 209 Q HN 0.467 nan 8.270 nan 0.000 0.425 210 K N -0.471 119.704 120.400 -0.375 0.000 2.076 210 K HA -0.068 4.255 4.320 0.005 0.000 0.204 210 K C 0.561 176.777 176.600 -0.641 0.000 1.051 210 K CA 0.899 56.815 56.287 -0.618 0.000 0.949 210 K CB 0.295 32.123 32.500 -1.120 0.000 0.726 210 K HN 0.186 nan 8.250 nan 0.000 0.443 211 Y N 0.725 120.923 120.300 -0.170 0.000 2.720 211 Y HA 0.101 4.655 4.550 0.005 0.000 0.268 211 Y C 1.528 177.322 175.900 -0.176 0.000 1.142 211 Y CA -0.788 57.190 58.100 -0.203 0.000 1.193 211 Y CB -0.657 37.721 38.460 -0.137 0.000 1.176 211 Y HN 0.193 nan 8.280 nan 0.000 0.542 212 H N -0.890 118.202 119.070 0.037 0.000 2.394 212 H HA -0.166 4.393 4.556 0.005 0.000 0.297 212 H C 1.679 177.091 175.328 0.141 0.000 1.113 212 H CA 1.373 57.465 56.048 0.075 0.000 1.277 212 H CB 0.186 29.965 29.762 0.029 0.000 1.370 212 H HN 0.158 nan 8.280 nan 0.000 0.506 213 K N 1.048 121.319 120.400 -0.216 0.000 2.103 213 K HA -0.097 4.226 4.320 0.005 0.000 0.207 213 K C 1.257 177.898 176.600 0.069 0.000 1.048 213 K CA 1.034 57.319 56.287 -0.003 0.000 0.930 213 K CB -0.050 32.385 32.500 -0.108 0.000 0.716 213 K HN 0.537 nan 8.250 nan 0.000 0.444 214 N N 0.363 119.078 118.700 0.025 0.000 2.280 214 N HA -0.033 4.710 4.740 0.005 0.000 0.192 214 N C -0.042 175.613 175.510 0.242 0.000 1.109 214 N CA -0.045 52.983 53.050 -0.037 0.000 0.855 214 N CB 0.540 38.981 38.487 -0.077 0.000 0.974 214 N HN 0.017 nan 8.380 nan 0.000 0.482 215 L N 1.560 122.976 121.223 0.322 0.000 2.295 215 L HA 0.401 4.744 4.340 0.005 0.000 0.285 215 L C -0.780 176.345 176.870 0.424 0.000 1.035 215 L CA -0.665 54.429 54.840 0.423 0.000 0.806 215 L CB 1.728 44.005 42.059 0.364 0.000 1.214 215 L HN -0.284 nan 8.230 nan 0.000 0.426 216 V N 6.412 126.577 119.914 0.417 0.000 2.409 216 V HA 0.462 4.585 4.120 0.005 0.000 0.291 216 V C -0.106 176.175 176.094 0.312 0.000 1.020 216 V CA -0.618 61.856 62.300 0.290 0.000 0.848 216 V CB 1.416 33.319 31.823 0.133 0.000 0.990 216 V HN 0.585 nan 8.190 nan 0.000 0.430 217 L N 4.318 125.708 121.223 0.277 0.000 2.317 217 L HA 0.957 5.300 4.340 0.005 0.000 0.281 217 L C 0.163 177.122 176.870 0.147 0.000 1.024 217 L CA -0.367 54.593 54.840 0.200 0.000 0.810 217 L CB 1.784 43.866 42.059 0.038 0.000 1.240 217 L HN 0.784 nan 8.230 nan 0.000 0.427 218 A N 1.055 123.977 122.820 0.169 0.000 2.594 218 A HA 0.712 5.035 4.320 0.005 0.000 0.295 218 A C -0.316 177.549 177.584 0.470 0.000 1.071 218 A CA -0.496 51.690 52.037 0.248 0.000 0.685 218 A CB 1.797 20.811 19.000 0.024 0.000 1.285 218 A HN 0.674 nan 8.150 nan 0.000 0.405 219 T N -1.006 113.841 114.554 0.489 0.000 2.816 219 T HA 0.624 4.977 4.350 0.005 0.000 0.282 219 T C -0.111 174.930 174.700 0.569 0.000 0.993 219 T CA -0.243 62.211 62.100 0.591 0.000 0.994 219 T CB 0.891 70.069 68.868 0.515 0.000 1.025 219 T HN 0.819 nan 8.240 nan 0.000 0.529 220 K N 1.307 122.023 120.400 0.526 0.000 2.767 220 K HA 0.169 4.492 4.320 0.005 0.000 0.286 220 K C -0.089 176.393 176.600 -0.197 0.000 1.177 220 K CA -0.590 55.836 56.287 0.231 0.000 1.078 220 K CB 0.181 32.884 32.500 0.339 0.000 1.358 220 K HN 0.729 nan 8.250 nan 0.000 0.531 221 N N 1.622 120.130 118.700 -0.320 0.000 2.421 221 N HA -0.067 4.676 4.740 0.005 0.000 0.201 221 N C 0.489 175.828 175.510 -0.286 0.000 1.198 221 N CA 0.322 52.977 53.050 -0.659 0.000 0.838 221 N CB 0.022 38.378 38.487 -0.219 0.000 1.011 221 N HN 0.397 nan 8.380 nan 0.000 0.463 222 T N 1.299 115.796 114.554 -0.096 0.000 2.635 222 T HA -0.161 4.192 4.350 0.005 0.000 0.265 222 T C -0.932 173.793 174.700 0.041 0.000 1.058 222 T CA 1.917 64.062 62.100 0.075 0.000 1.162 222 T CB -1.371 67.624 68.868 0.213 0.000 0.859 222 T HN 0.447 nan 8.240 nan 0.000 0.449 223 P HA 0.277 nan 4.420 nan 0.000 0.255 223 P C 0.664 177.947 177.300 -0.027 0.000 1.301 223 P CA 0.154 63.223 63.100 -0.053 0.000 0.817 223 P CB -1.296 30.225 31.700 -0.298 0.000 1.259 224 I N -3.110 117.440 120.570 -0.033 0.000 6.697 224 I HA -0.279 3.894 4.170 0.005 0.000 0.126 224 I C -0.989 175.138 176.117 0.017 0.000 1.764 224 I CA 0.812 62.104 61.300 -0.013 0.000 2.245 224 I CB -2.241 35.730 38.000 -0.049 0.000 3.404 224 I HN 0.060 nan 8.210 nan 0.000 0.228 225 R N 0.972 121.515 120.500 0.072 0.000 2.680 225 R HA 0.378 4.721 4.340 0.005 0.000 0.269 225 R C -0.131 176.277 176.300 0.180 0.000 1.026 225 R CA -0.674 55.490 56.100 0.106 0.000 0.889 225 R CB 0.965 31.327 30.300 0.104 0.000 1.241 225 R HN 0.330 nan 8.270 nan 0.000 0.463 226 D N 0.770 121.241 120.400 0.120 0.000 2.945 226 D HA -0.165 4.478 4.640 0.005 0.000 0.225 226 D C 0.227 176.552 176.300 0.042 0.000 1.158 226 D CA 1.198 55.239 54.000 0.069 0.000 0.805 226 D CB -0.568 40.252 40.800 0.033 0.000 1.098 226 D HN 0.573 nan 8.370 nan 0.000 0.426 227 D N -0.515 119.962 120.400 0.128 0.000 2.117 227 D HA -0.070 4.573 4.640 0.005 0.000 0.197 227 D C 2.074 178.408 176.300 0.057 0.000 0.987 227 D CA 1.779 55.874 54.000 0.159 0.000 0.829 227 D CB -0.206 40.663 40.800 0.115 0.000 0.961 227 D HN 0.477 nan 8.370 nan 0.000 0.460 228 A N 0.503 123.286 122.820 -0.062 0.000 1.872 228 A HA 0.062 4.385 4.320 0.005 0.000 0.214 228 A C 2.378 179.751 177.584 -0.352 0.000 1.187 228 A CA 1.892 53.790 52.037 -0.232 0.000 0.614 228 A CB -1.089 17.390 19.000 -0.869 0.000 0.826 228 A HN 0.290 nan 8.150 nan 0.000 0.442 229 G N -1.030 107.606 108.800 -0.274 0.000 2.422 229 G HA2 -0.145 3.818 3.960 0.005 0.000 0.218 229 G HA3 -0.145 3.818 3.960 0.005 0.000 0.218 229 G C 1.535 176.403 174.900 -0.052 0.000 1.146 229 G CA 1.691 46.790 45.100 -0.003 0.000 0.769 229 G HN 0.436 nan 8.290 nan 0.000 0.547 230 T N 0.917 115.411 114.554 -0.101 0.000 2.777 230 T HA -0.065 4.288 4.350 0.005 0.000 0.266 230 T C 2.005 176.627 174.700 -0.129 0.000 1.040 230 T CA 1.365 63.382 62.100 -0.139 0.000 1.141 230 T CB -0.260 68.379 68.868 -0.381 0.000 0.868 230 T HN 0.143 nan 8.240 nan 0.000 0.444 231 D N 1.024 121.408 120.400 -0.027 0.000 2.123 231 D HA -0.041 4.602 4.640 0.005 0.000 0.196 231 D C 2.452 178.627 176.300 -0.208 0.000 0.992 231 D CA 0.957 54.933 54.000 -0.041 0.000 0.833 231 D CB -0.337 40.597 40.800 0.224 0.000 0.954 231 D HN 0.241 nan 8.370 nan 0.000 0.455 232 S N -0.091 115.558 115.700 -0.085 0.000 2.368 232 S HA -0.047 4.426 4.470 0.005 0.000 0.224 232 S C 2.169 176.634 174.600 -0.225 0.000 1.029 232 S CA 0.480 58.641 58.200 -0.065 0.000 0.988 232 S CB -0.023 63.246 63.200 0.116 0.000 0.838 232 S HN 0.249 nan 8.310 nan 0.000 0.462 233 I N 0.837 121.228 120.570 -0.299 0.000 2.286 233 I HA -0.098 4.075 4.170 0.005 0.000 0.245 233 I C 2.128 177.671 176.117 -0.956 0.000 1.104 233 I CA 0.728 61.707 61.300 -0.534 0.000 1.397 233 I CB -0.326 37.414 38.000 -0.433 0.000 1.072 233 I HN 0.127 nan 8.210 nan 0.000 0.417 234 V N 0.749 120.183 119.914 -0.801 0.000 2.307 234 V HA -0.257 3.866 4.120 0.005 0.000 0.245 234 V C 2.668 178.362 176.094 -0.668 0.000 1.045 234 V CA 2.207 64.061 62.300 -0.744 0.000 1.024 234 V CB -0.814 30.666 31.823 -0.572 0.000 0.651 234 V HN 0.600 nan 8.190 nan 0.000 0.449 235 S N 1.030 116.112 115.700 -1.029 0.000 2.399 235 S HA -0.107 4.366 4.470 0.005 0.000 0.231 235 S C 2.080 176.512 174.600 -0.281 0.000 1.022 235 S CA 1.455 58.971 58.200 -1.139 0.000 0.983 235 S CB -0.887 61.566 63.200 -1.247 0.000 0.803 235 S HN 0.551 nan 8.310 nan 0.000 0.480 236 G N 0.534 109.169 108.800 -0.276 0.000 2.422 236 G HA2 -0.045 3.919 3.960 0.005 0.000 0.218 236 G HA3 -0.045 3.919 3.960 0.005 0.000 0.218 236 G C 1.051 175.978 174.900 0.044 0.000 1.146 236 G CA 0.726 45.775 45.100 -0.086 0.000 0.769 236 G HN 0.512 nan 8.290 nan 0.000 0.547 237 F N -0.453 119.502 119.950 0.008 0.000 2.134 237 F HA 0.050 4.580 4.527 0.005 0.000 0.299 237 F C 2.280 178.158 175.800 0.129 0.000 1.097 237 F CA 0.194 58.228 58.000 0.057 0.000 1.264 237 F CB -0.986 38.011 39.000 -0.005 0.000 1.001 237 F HN 0.346 nan 8.300 nan 0.000 0.479 238 W N 1.061 122.450 121.300 0.149 0.000 2.355 238 W HA -0.161 4.502 4.660 0.005 0.000 0.309 238 W C 1.988 178.570 176.519 0.105 0.000 1.206 238 W CA 1.677 59.111 57.345 0.148 0.000 1.284 238 W CB -0.731 28.854 29.460 0.208 0.000 1.145 238 W HN -0.025 nan 8.180 nan 0.000 0.502 239 L N 0.514 121.690 121.223 -0.078 0.000 2.191 239 L HA -0.214 4.129 4.340 0.005 0.000 0.212 239 L C 2.292 179.066 176.870 -0.159 0.000 1.103 239 L CA 1.578 56.263 54.840 -0.258 0.000 0.769 239 L CB -0.890 41.208 42.059 0.066 0.000 0.908 239 L HN -0.119 nan 8.230 nan 0.000 0.438 240 S N -0.512 115.200 115.700 0.021 0.000 2.603 240 S HA 0.134 4.607 4.470 0.005 0.000 0.220 240 S C 1.468 176.052 174.600 -0.026 0.000 0.967 240 S CA 0.658 58.894 58.200 0.059 0.000 0.920 240 S CB 0.301 63.629 63.200 0.213 0.000 0.773 240 S HN 0.649 nan 8.310 nan 0.000 0.529 241 G N 1.253 109.994 108.800 -0.099 0.000 2.143 241 G HA2 -0.245 3.718 3.960 0.005 0.000 0.248 241 G HA3 -0.245 3.718 3.960 0.005 0.000 0.248 241 G C 0.562 175.376 174.900 -0.144 0.000 0.991 241 G CA 0.394 45.377 45.100 -0.195 0.000 0.689 241 G HN 0.518 nan 8.290 nan 0.000 0.522 242 L N -0.461 120.779 121.223 0.028 0.000 2.446 242 L HA 0.259 4.602 4.340 0.005 0.000 0.219 242 L C 1.543 178.499 176.870 0.144 0.000 1.116 242 L CA 0.949 55.816 54.840 0.045 0.000 0.844 242 L CB 0.004 42.091 42.059 0.047 0.000 0.970 242 L HN 0.726 nan 8.230 nan 0.000 0.457 243 C N -4.458 114.993 119.300 0.252 0.000 2.880 243 C HA 0.425 4.888 4.460 0.005 0.000 0.320 243 C C 0.621 175.890 174.990 0.465 0.000 1.176 243 C CA -0.971 58.259 59.018 0.354 0.000 1.390 243 C CB 1.619 29.572 27.740 0.354 0.000 1.846 243 C HN 0.076 nan 8.230 nan 0.000 0.478 244 D N 0.905 121.583 120.400 0.463 0.000 2.317 244 D HA 0.122 4.765 4.640 0.005 0.000 0.211 244 D C 0.280 176.926 176.300 0.577 0.000 0.966 244 D CA 1.225 55.528 54.000 0.505 0.000 0.876 244 D CB 0.175 41.217 40.800 0.404 0.000 0.927 244 D HN 0.636 nan 8.370 nan 0.000 0.519 245 N N -0.026 118.924 118.700 0.416 0.000 2.277 245 N HA 0.190 4.933 4.740 0.005 0.000 0.286 245 N C -1.093 174.490 175.510 0.123 0.000 1.140 245 N CA -0.689 52.425 53.050 0.108 0.000 0.799 245 N CB 2.384 40.896 38.487 0.042 0.000 1.596 245 N HN 0.076 nan 8.380 nan 0.000 0.473 246 W N 0.753 121.846 121.300 -0.344 0.000 2.929 246 W HA 0.835 5.498 4.660 0.005 0.000 0.345 246 W C -0.808 175.544 176.519 -0.279 0.000 1.151 246 W CA -0.782 56.426 57.345 -0.228 0.000 1.111 246 W CB 0.854 30.208 29.460 -0.176 0.000 1.449 246 W HN 0.626 nan 8.180 nan 0.000 0.572 247 G N 0.722 109.441 108.800 -0.135 0.000 2.474 247 G HA2 0.513 4.476 3.960 0.005 0.000 0.234 247 G HA3 0.513 4.476 3.960 0.005 0.000 0.234 247 G C -1.604 173.266 174.900 -0.050 0.000 1.204 247 G CA -0.125 44.692 45.100 -0.473 0.000 0.939 247 G HN 1.110 nan 8.290 nan 0.000 0.491 248 S N -1.560 114.104 115.700 -0.060 0.000 2.556 248 S HA 0.719 5.192 4.470 0.005 0.000 0.271 248 S C -0.993 173.667 174.600 0.101 0.000 1.135 248 S CA -0.030 58.242 58.200 0.120 0.000 0.858 248 S CB 1.683 64.905 63.200 0.036 0.000 1.114 248 S HN 1.522 nan 8.310 nan 0.000 0.468 249 S N 1.429 117.176 115.700 0.077 0.000 2.448 249 S HA 0.527 5.000 4.470 0.005 0.000 0.320 249 S C -0.546 173.991 174.600 -0.105 0.000 1.071 249 S CA -0.371 57.679 58.200 -0.249 0.000 1.113 249 S CB 0.116 63.023 63.200 -0.490 0.000 0.972 249 S HN 0.721 nan 8.310 nan 0.000 0.465 250 T N 4.700 119.129 114.554 -0.209 0.000 2.723 250 T HA 0.231 4.584 4.350 0.005 0.000 0.297 250 T C -0.673 174.104 174.700 0.128 0.000 0.925 250 T CA -0.230 61.865 62.100 -0.008 0.000 1.030 250 T CB 0.435 69.334 68.868 0.053 0.000 0.905 250 T HN 0.595 nan 8.240 nan 0.000 0.502 251 D N 2.362 122.858 120.400 0.160 0.000 2.414 251 D HA 0.207 4.850 4.640 0.005 0.000 0.232 251 D C 1.455 177.920 176.300 0.274 0.000 1.070 251 D CA -0.569 53.570 54.000 0.232 0.000 0.839 251 D CB 1.318 42.264 40.800 0.244 0.000 1.079 251 D HN 0.484 nan 8.370 nan 0.000 0.521 252 T N 0.319 115.030 114.554 0.260 0.000 3.072 252 T HA -0.097 4.256 4.350 0.005 0.000 0.266 252 T C 1.688 176.562 174.700 0.290 0.000 1.127 252 T CA 0.304 62.549 62.100 0.242 0.000 1.107 252 T CB -0.426 68.561 68.868 0.198 0.000 0.910 252 T HN 0.473 nan 8.240 nan 0.000 0.513 253 W N 2.912 124.354 121.300 0.237 0.000 2.424 253 W HA -0.054 4.609 4.660 0.004 0.000 0.264 253 W C 2.422 179.152 176.519 0.352 0.000 1.229 253 W CA 0.948 58.470 57.345 0.295 0.000 1.208 253 W CB -0.097 29.468 29.460 0.176 0.000 1.127 253 W HN 0.455 nan 8.180 nan 0.000 0.588 254 K N -0.341 120.346 120.400 0.479 0.000 2.152 254 K HA -0.264 4.059 4.320 0.005 0.000 0.206 254 K C 1.934 178.723 176.600 0.313 0.000 1.048 254 K CA 1.521 58.008 56.287 0.335 0.000 0.933 254 K CB -1.338 31.303 32.500 0.234 0.000 0.721 254 K HN 0.276 nan 8.250 nan 0.000 0.447 255 W N 0.897 122.316 121.300 0.199 0.000 2.363 255 W HA -0.185 4.479 4.660 0.005 0.000 0.296 255 W C 1.628 178.266 176.519 0.198 0.000 1.212 255 W CA 1.129 58.576 57.345 0.170 0.000 1.260 255 W CB -0.323 29.238 29.460 0.168 0.000 1.131 255 W HN 0.299 nan 8.180 nan 0.000 0.530 256 W N 1.862 123.365 121.300 0.337 0.000 2.381 256 W HA -0.185 4.478 4.660 0.006 0.000 0.301 256 W C 2.276 178.930 176.519 0.225 0.000 1.205 256 W CA 1.991 59.517 57.345 0.301 0.000 1.285 256 W CB -0.526 29.217 29.460 0.472 0.000 1.133 256 W HN -0.259 nan 8.180 nan 0.000 0.521 257 E N 0.354 120.764 120.200 0.350 0.000 2.160 257 E HA -0.203 4.150 4.350 0.005 0.000 0.195 257 E C 1.816 178.254 176.600 -0.271 0.000 0.991 257 E CA 1.227 57.664 56.400 0.061 0.000 0.810 257 E CB -0.383 29.423 29.700 0.177 0.000 0.742 257 E HN 0.292 nan 8.360 nan 0.000 0.466 258 K N -0.128 120.011 120.400 -0.435 0.000 2.459 258 K HA -0.012 4.311 4.320 0.005 0.000 0.193 258 K C -0.054 176.040 176.600 -0.842 0.000 1.030 258 K CA 0.161 55.916 56.287 -0.887 0.000 1.026 258 K CB -0.215 31.355 32.500 -1.551 0.000 0.809 258 K HN 0.427 nan 8.250 nan 0.000 0.504 259 H N -1.447 117.306 119.070 -0.529 0.000 2.936 259 H HA -0.184 4.375 4.556 0.005 0.000 0.276 259 H C -0.595 174.616 175.328 -0.195 0.000 1.216 259 H CA -0.128 55.703 56.048 -0.362 0.000 1.132 259 H CB -1.848 27.742 29.762 -0.288 0.000 1.303 259 H HN 0.069 nan 8.280 nan 0.000 0.370 260 Y N 1.284 121.388 120.300 -0.326 0.000 2.301 260 Y HA 0.329 4.882 4.550 0.005 0.000 0.328 260 Y C 1.573 177.355 175.900 -0.198 0.000 1.242 260 Y CA 0.068 57.858 58.100 -0.516 0.000 1.323 260 Y CB 1.099 38.699 38.460 -1.434 0.000 1.266 260 Y HN 0.336 nan 8.280 nan 0.000 0.527 261 T N -2.091 112.449 114.554 -0.024 0.000 2.213 261 T HA 0.252 4.605 4.350 0.005 0.000 0.184 261 T C 0.163 174.676 174.700 -0.311 0.000 0.716 261 T CA -0.705 61.146 62.100 -0.415 0.000 1.296 261 T CB 0.094 68.305 68.868 -1.095 0.000 2.422 261 T HN 0.322 nan 8.240 nan 0.000 0.446 262 N N 2.100 120.233 118.700 -0.946 0.000 2.416 262 N HA 0.161 4.904 4.740 0.005 0.000 0.246 262 N C -0.442 174.977 175.510 -0.151 0.000 1.260 262 N CA 0.324 53.116 53.050 -0.430 0.000 0.897 262 N CB 0.202 38.435 38.487 -0.422 0.000 1.110 262 N HN 0.644 nan 8.380 nan 0.000 0.439 263 T N 4.080 118.544 114.554 -0.150 0.000 2.866 263 T HA 0.024 4.377 4.350 0.005 0.000 0.293 263 T C 0.348 174.863 174.700 -0.308 0.000 1.005 263 T CA 0.394 62.293 62.100 -0.336 0.000 1.162 263 T CB -0.428 68.075 68.868 -0.608 0.000 0.968 263 T HN 0.497 nan 8.240 nan 0.000 0.530 264 F N -1.634 118.333 119.950 0.028 0.000 2.825 264 F HA -0.207 4.323 4.527 0.005 0.000 0.358 264 F C 0.820 176.545 175.800 -0.126 0.000 0.639 264 F CA 0.813 58.775 58.000 -0.064 0.000 1.153 264 F CB -1.969 37.017 39.000 -0.023 0.000 1.610 264 F HN 0.678 nan 8.300 nan 0.000 0.305 265 E N 1.688 121.868 120.200 -0.034 0.000 2.373 265 E HA 0.413 4.766 4.350 0.005 0.000 0.267 265 E C 0.491 177.009 176.600 -0.137 0.000 1.032 265 E CA 0.498 56.836 56.400 -0.102 0.000 0.889 265 E CB 0.956 30.532 29.700 -0.207 0.000 0.984 265 E HN 0.295 nan 8.360 nan 0.000 0.425 266 T N 0.345 114.837 114.554 -0.103 0.000 2.924 266 T HA 0.598 4.951 4.350 0.005 0.000 0.291 266 T C 0.792 175.441 174.700 -0.086 0.000 1.045 266 T CA -0.172 61.874 62.100 -0.089 0.000 1.015 266 T CB 1.687 70.519 68.868 -0.060 0.000 1.103 266 T HN 0.719 nan 8.240 nan 0.000 0.496 267 G N 0.754 109.511 108.800 -0.071 0.000 2.159 267 G HA2 -0.230 3.733 3.960 0.005 0.000 0.256 267 G HA3 -0.230 3.733 3.960 0.005 0.000 0.256 267 G C 0.045 174.899 174.900 -0.077 0.000 0.977 267 G CA 0.256 45.319 45.100 -0.062 0.000 0.652 267 G HN 0.951 nan 8.290 nan 0.000 0.531 268 R N 0.562 120.991 120.500 -0.118 0.000 2.407 268 R HA 0.700 5.043 4.340 0.005 0.000 0.303 268 R C 0.694 176.929 176.300 -0.108 0.000 0.981 268 R CA -0.006 56.016 56.100 -0.130 0.000 0.905 268 R CB 0.869 31.025 30.300 -0.240 0.000 1.099 268 R HN 0.597 nan 8.270 nan 0.000 0.459 269 A N 4.665 127.455 122.820 -0.051 0.000 2.520 269 A HA 0.107 4.430 4.320 0.005 0.000 0.245 269 A C 0.171 177.772 177.584 0.029 0.000 1.072 269 A CA -0.226 51.792 52.037 -0.030 0.000 0.761 269 A CB 0.113 19.115 19.000 0.003 0.000 1.004 269 A HN 0.920 nan 8.150 nan 0.000 0.499 270 R N 1.619 122.115 120.500 -0.008 0.000 2.784 270 R HA 0.435 4.778 4.340 0.005 0.000 0.266 270 R C -0.683 175.806 176.300 0.316 0.000 1.044 270 R CA 0.393 56.576 56.100 0.138 0.000 1.151 270 R CB 0.210 30.456 30.300 -0.089 0.000 1.037 270 R HN 0.810 nan 8.270 nan 0.000 0.478 271 D N 0.851 121.546 120.400 0.491 0.000 2.851 271 D HA 0.062 4.705 4.640 0.005 0.000 0.339 271 D C 0.619 177.036 176.300 0.196 0.000 1.347 271 D CA -0.835 53.395 54.000 0.383 0.000 0.888 271 D CB 0.203 41.151 40.800 0.246 0.000 1.431 271 D HN 0.468 nan 8.370 nan 0.000 0.509 272 M N -0.505 119.034 119.600 -0.102 0.000 2.267 272 M HA -0.058 4.425 4.480 0.005 0.000 0.263 272 M C 1.818 177.503 176.300 -1.024 0.000 1.063 272 M CA 1.337 56.275 55.300 -0.603 0.000 1.090 272 M CB -0.333 31.957 32.600 -0.516 0.000 1.392 272 M HN 0.315 nan 8.290 nan 0.000 0.422 273 R N -0.552 119.446 120.500 -0.837 0.000 2.200 273 R HA -0.092 4.251 4.340 0.005 0.000 0.234 273 R C 2.206 178.138 176.300 -0.613 0.000 1.127 273 R CA 1.331 56.767 56.100 -1.106 0.000 0.989 273 R CB -0.422 28.740 30.300 -1.896 0.000 0.869 273 R HN 0.316 nan 8.270 nan 0.000 0.459 274 S N 0.676 116.346 115.700 -0.050 0.000 2.382 274 S HA -0.169 4.304 4.470 0.005 0.000 0.228 274 S C 1.543 176.201 174.600 0.097 0.000 1.027 274 S CA 1.401 59.833 58.200 0.387 0.000 0.991 274 S CB -0.279 63.294 63.200 0.622 0.000 0.823 274 S HN 0.551 nan 8.310 nan 0.000 0.469 275 Y N 0.771 120.905 120.300 -0.276 0.000 2.616 275 Y HA 0.486 5.039 4.550 0.005 0.000 0.296 275 Y C 1.468 176.973 175.900 -0.658 0.000 1.154 275 Y CA -0.238 57.554 58.100 -0.513 0.000 1.325 275 Y CB -0.804 36.992 38.460 -1.107 0.000 1.007 275 Y HN 0.142 nan 8.280 nan 0.000 0.542 276 A N -0.704 121.729 122.820 -0.645 0.000 2.460 276 A HA 0.415 4.738 4.320 0.005 0.000 0.258 276 A C 1.331 178.058 177.584 -1.427 0.000 1.300 276 A CA 0.261 51.527 52.037 -1.287 0.000 0.913 276 A CB -0.366 18.156 19.000 -0.796 0.000 1.031 276 A HN 0.302 nan 8.150 nan 0.000 0.512 277 S N -0.597 114.513 115.700 -0.983 0.000 2.632 277 S HA 0.109 4.582 4.470 0.005 0.000 0.237 277 S C 0.438 174.233 174.600 -1.342 0.000 1.037 277 S CA -0.406 57.297 58.200 -0.828 0.000 1.009 277 S CB 0.225 63.267 63.200 -0.263 0.000 0.974 277 S HN 0.723 nan 8.310 nan 0.000 0.544 278 E N 3.201 122.644 120.200 -1.262 0.000 2.366 278 E HA 0.105 4.458 4.350 0.005 0.000 0.266 278 E C -2.725 173.481 176.600 -0.656 0.000 1.015 278 E CA -2.103 53.570 56.400 -1.212 0.000 0.906 278 E CB 0.485 29.961 29.700 -0.372 0.000 0.979 278 E HN 0.005 nan 8.360 nan 0.000 0.443 279 P HA -0.079 nan 4.420 nan 0.000 0.264 279 P C -0.318 176.867 177.300 -0.190 0.000 1.183 279 P CA 0.295 63.093 63.100 -0.503 0.000 0.763 279 P CB 0.657 31.817 31.700 -0.899 0.000 0.807 280 E N 1.523 121.687 120.200 -0.060 0.000 2.058 280 E HA -0.210 4.143 4.350 0.005 0.000 0.194 280 E C 1.926 178.568 176.600 0.070 0.000 0.997 280 E CA 2.253 58.679 56.400 0.044 0.000 0.801 280 E CB -0.563 29.244 29.700 0.178 0.000 0.746 280 E HN 0.536 nan 8.360 nan 0.000 0.450 281 S N 0.239 116.003 115.700 0.106 0.000 2.419 281 S HA -0.184 4.289 4.470 0.005 0.000 0.233 281 S C 2.017 176.699 174.600 0.136 0.000 1.016 281 S CA 1.200 59.523 58.200 0.205 0.000 0.974 281 S CB -0.242 63.099 63.200 0.236 0.000 0.786 281 S HN 0.257 nan 8.310 nan 0.000 0.492 282 M N 1.065 120.685 119.600 0.034 0.000 2.229 282 M HA 0.069 4.552 4.480 0.005 0.000 0.264 282 M C 1.823 178.104 176.300 -0.031 0.000 1.063 282 M CA 1.302 56.597 55.300 -0.008 0.000 1.114 282 M CB -0.363 32.226 32.600 -0.018 0.000 1.387 282 M HN 0.320 nan 8.290 nan 0.000 0.420 283 I N 0.570 121.143 120.570 0.005 0.000 2.163 283 I HA -0.294 3.879 4.170 0.005 0.000 0.243 283 I C 2.617 178.735 176.117 0.001 0.000 1.085 283 I CA 1.479 62.813 61.300 0.056 0.000 1.347 283 I CB -0.722 37.311 38.000 0.056 0.000 1.044 283 I HN 0.382 nan 8.210 nan 0.000 0.408 284 A N 0.409 123.186 122.820 -0.071 0.000 1.930 284 A HA -0.192 4.131 4.320 0.005 0.000 0.217 284 A C 2.310 179.525 177.584 -0.615 0.000 1.175 284 A CA 1.534 53.397 52.037 -0.290 0.000 0.627 284 A CB -0.555 18.369 19.000 -0.126 0.000 0.815 284 A HN 0.355 nan 8.150 nan 0.000 0.443 285 M N -0.618 118.743 119.600 -0.398 0.000 2.159 285 M HA -0.158 4.325 4.480 0.005 0.000 0.263 285 M C 1.968 178.079 176.300 -0.315 0.000 1.063 285 M CA 1.560 56.595 55.300 -0.441 0.000 1.110 285 M CB -0.431 31.839 32.600 -0.550 0.000 1.374 285 M HN 0.449 nan 8.290 nan 0.000 0.411 286 E N 0.347 120.429 120.200 -0.196 0.000 2.085 286 E HA -0.209 4.144 4.350 0.005 0.000 0.194 286 E C 2.005 178.601 176.600 -0.008 0.000 0.994 286 E CA 1.495 57.857 56.400 -0.064 0.000 0.801 286 E CB -0.271 29.442 29.700 0.023 0.000 0.743 286 E HN 0.579 nan 8.360 nan 0.000 0.453 287 M N 0.232 119.799 119.600 -0.056 0.000 2.108 287 M HA -0.179 4.304 4.480 0.005 0.000 0.261 287 M C 2.521 178.779 176.300 -0.070 0.000 1.066 287 M CA 1.323 56.647 55.300 0.040 0.000 1.107 287 M CB -0.289 32.274 32.600 -0.061 0.000 1.356 287 M HN 0.159 nan 8.290 nan 0.000 0.406 288 M N 0.606 119.880 119.600 -0.544 0.000 2.149 288 M HA -0.229 4.254 4.480 0.005 0.000 0.261 288 M C 1.403 177.836 176.300 0.221 0.000 1.064 288 M CA 1.783 56.949 55.300 -0.224 0.000 1.102 288 M CB -0.264 32.179 32.600 -0.261 0.000 1.369 288 M HN 0.226 nan 8.290 nan 0.000 0.408 289 N N 0.078 118.906 118.700 0.212 0.000 2.149 289 N HA -0.141 4.602 4.740 0.005 0.000 0.188 289 N C 1.602 177.331 175.510 0.365 0.000 1.019 289 N CA 1.541 54.798 53.050 0.346 0.000 0.857 289 N CB -0.604 38.067 38.487 0.306 0.000 0.997 289 N HN 0.279 nan 8.380 nan 0.000 0.426 290 V N 0.271 120.333 119.914 0.248 0.000 2.273 290 V HA -0.198 3.925 4.120 0.005 0.000 0.242 290 V C 1.964 178.035 176.094 -0.039 0.000 1.035 290 V CA 1.248 63.532 62.300 -0.027 0.000 1.013 290 V CB -0.790 30.889 31.823 -0.240 0.000 0.652 290 V HN 0.229 nan 8.190 nan 0.000 0.452 291 Y N 2.325 122.697 120.300 0.120 0.000 2.040 291 Y HA -0.378 4.175 4.550 0.005 0.000 0.275 291 Y C 2.838 178.779 175.900 0.068 0.000 1.171 291 Y CA 2.791 60.996 58.100 0.176 0.000 1.123 291 Y CB -0.757 37.982 38.460 0.465 0.000 0.963 291 Y HN 0.429 nan 8.280 nan 0.000 0.493 292 T N -2.789 111.870 114.554 0.174 0.000 3.007 292 T HA -0.019 4.334 4.350 0.005 0.000 0.270 292 T C 1.812 176.559 174.700 0.079 0.000 1.107 292 T CA 0.880 62.980 62.100 0.000 0.000 1.118 292 T CB -0.875 68.048 68.868 0.092 0.000 0.889 292 T HN 0.447 nan 8.240 nan 0.000 0.506 293 G N -0.046 108.886 108.800 0.219 0.000 3.141 293 G HA2 0.449 4.412 3.960 0.005 0.000 0.218 293 G HA3 0.449 4.412 3.960 0.005 0.000 0.218 293 G C 1.151 176.314 174.900 0.439 0.000 1.170 293 G CA -0.120 45.224 45.100 0.407 0.000 0.769 293 G HN 1.096 nan 8.290 nan 0.000 0.546 294 G N -1.172 107.665 108.800 0.062 0.000 2.176 294 G HA2 -0.042 3.921 3.960 0.005 0.000 0.253 294 G HA3 -0.042 3.921 3.960 0.005 0.000 0.253 294 G C 0.779 175.217 174.900 -0.771 0.000 0.979 294 G CA 0.189 45.179 45.100 -0.184 0.000 0.641 294 G HN 1.047 nan 8.290 nan 0.000 0.530 295 G N -0.702 107.515 108.800 -0.972 0.000 2.569 295 G HA2 0.581 4.544 3.960 0.005 0.000 0.249 295 G HA3 0.581 4.544 3.960 0.005 0.000 0.249 295 G C 0.916 175.270 174.900 -0.910 0.000 1.216 295 G CA 1.086 45.170 45.100 -1.694 0.000 0.845 295 G HN 1.332 nan 8.290 nan 0.000 0.568 296 T N -2.895 111.151 114.554 -0.847 0.000 3.186 296 T HA 0.315 4.668 4.350 0.005 0.000 0.292 296 T C -0.056 174.437 174.700 -0.345 0.000 0.915 296 T CA -0.093 61.756 62.100 -0.418 0.000 0.902 296 T CB 0.206 68.921 68.868 -0.256 0.000 1.192 296 T HN 0.376 nan 8.240 nan 0.000 0.563 297 V N 2.035 121.575 119.914 -0.624 0.000 2.531 297 V HA 0.602 4.725 4.120 0.005 0.000 0.301 297 V C -1.670 174.095 176.094 -0.549 0.000 1.034 297 V CA -1.071 61.011 62.300 -0.365 0.000 0.865 297 V CB 1.386 33.064 31.823 -0.241 0.000 0.995 297 V HN 0.446 nan 8.190 nan 0.000 0.424 298 Y N 3.414 123.704 120.300 -0.017 0.000 2.338 298 Y HA 0.644 5.197 4.550 0.005 0.000 0.333 298 Y C 0.186 175.962 175.900 -0.207 0.000 0.968 298 Y CA -0.569 57.471 58.100 -0.101 0.000 1.123 298 Y CB 1.892 40.418 38.460 0.110 0.000 1.165 298 Y HN 0.608 nan 8.280 nan 0.000 0.452 299 N N 1.966 120.438 118.700 -0.381 0.000 2.405 299 N HA 0.643 5.386 4.740 0.005 0.000 0.285 299 N C -1.940 173.012 175.510 -0.930 0.000 1.262 299 N CA -0.967 51.860 53.050 -0.371 0.000 0.773 299 N CB 1.647 40.030 38.487 -0.172 0.000 1.490 299 N HN 0.410 nan 8.380 nan 0.000 0.486 300 F N -0.241 119.733 119.950 0.041 0.000 2.619 300 F HA 0.460 4.990 4.527 0.005 0.000 0.308 300 F C -0.005 175.847 175.800 0.088 0.000 1.097 300 F CA -0.605 57.435 58.000 0.066 0.000 0.953 300 F CB 2.024 41.065 39.000 0.067 0.000 1.287 300 F HN 0.243 nan 8.300 nan 0.000 0.446 301 E N 0.131 120.493 120.200 0.270 0.000 2.408 301 E HA 0.408 4.761 4.350 0.005 0.000 0.275 301 E C -1.687 175.003 176.600 0.150 0.000 0.935 301 E CA -0.979 55.548 56.400 0.211 0.000 0.775 301 E CB 2.944 32.823 29.700 0.298 0.000 1.277 301 E HN 0.661 nan 8.360 nan 0.000 0.455 302 C N 1.374 120.627 119.300 -0.079 0.000 2.415 302 C HA 0.487 4.950 4.460 0.005 0.000 0.369 302 C C 1.694 176.448 174.990 -0.393 0.000 1.279 302 C CA 0.088 58.891 59.018 -0.358 0.000 1.886 302 C CB -0.644 26.390 27.740 -1.176 0.000 2.468 302 C HN 0.891 nan 8.230 nan 0.000 0.553 303 A N 4.500 127.051 122.820 -0.448 0.000 2.070 303 A HA 0.072 4.395 4.320 0.005 0.000 0.220 303 A C 2.230 179.476 177.584 -0.564 0.000 1.159 303 A CA 1.904 53.740 52.037 -0.336 0.000 0.656 303 A CB -0.622 18.300 19.000 -0.130 0.000 0.800 303 A HN 1.429 nan 8.150 nan 0.000 0.453 304 A N -1.774 120.379 122.820 -1.112 0.000 2.019 304 A HA -0.057 4.266 4.320 0.005 0.000 0.219 304 A C 2.038 179.472 177.584 -0.250 0.000 1.164 304 A CA 1.680 53.190 52.037 -0.879 0.000 0.644 304 A CB -0.517 17.839 19.000 -1.072 0.000 0.805 304 A HN 0.712 nan 8.150 nan 0.000 0.449 305 Y N 0.764 120.889 120.300 -0.292 0.000 2.353 305 Y HA -0.021 4.532 4.550 0.005 0.000 0.294 305 Y C 2.711 178.603 175.900 -0.014 0.000 1.135 305 Y CA 1.882 59.931 58.100 -0.085 0.000 1.176 305 Y CB -0.515 37.896 38.460 -0.082 0.000 1.124 305 Y HN 0.336 nan 8.280 nan 0.000 0.537 306 T N -2.246 112.222 114.554 -0.143 0.000 3.088 306 T HA -0.011 4.342 4.350 0.005 0.000 0.259 306 T C 1.227 175.919 174.700 -0.012 0.000 1.122 306 T CA 0.898 62.901 62.100 -0.162 0.000 1.095 306 T CB -0.315 68.547 68.868 -0.010 0.000 0.930 306 T HN 0.284 nan 8.240 nan 0.000 0.508 307 F N 0.459 120.248 119.950 -0.268 0.000 2.102 307 F HA 0.697 5.227 4.527 0.005 0.000 0.245 307 F C -0.290 175.269 175.800 -0.403 0.000 1.049 307 F CA -0.920 56.809 58.000 -0.452 0.000 1.227 307 F CB 1.040 39.814 39.000 -0.376 0.000 1.527 307 F HN 0.149 nan 8.300 nan 0.000 0.624 308 M N 0.641 119.933 119.600 -0.514 0.000 2.523 308 M HA 0.396 4.879 4.480 0.005 0.000 0.287 308 M C -2.006 174.092 176.300 -0.338 0.000 1.160 308 M CA -0.220 54.721 55.300 -0.599 0.000 0.902 308 M CB 1.952 33.849 32.600 -1.171 0.000 1.752 308 M HN 0.365 nan 8.290 nan 0.000 0.504 309 T N -0.396 114.022 114.554 -0.227 0.000 2.893 309 T HA 0.522 4.875 4.350 0.005 0.000 0.293 309 T C -0.180 174.466 174.700 -0.090 0.000 1.027 309 T CA -0.582 61.453 62.100 -0.109 0.000 0.988 309 T CB 1.395 70.223 68.868 -0.067 0.000 1.043 309 T HN 0.835 nan 8.240 nan 0.000 0.461 310 N N 1.927 120.604 118.700 -0.038 0.000 2.721 310 N HA -0.179 4.564 4.740 0.005 0.000 0.249 310 N C -0.212 175.258 175.510 -0.067 0.000 1.072 310 N CA 1.394 54.420 53.050 -0.040 0.000 0.710 310 N CB -1.233 37.230 38.487 -0.040 0.000 0.993 310 N HN 0.945 nan 8.380 nan 0.000 0.547 311 D N -2.639 117.704 120.400 -0.095 0.000 3.039 311 D HA -0.168 4.475 4.640 0.005 0.000 0.222 311 D C -0.455 175.750 176.300 -0.158 0.000 1.179 311 D CA 1.020 54.943 54.000 -0.127 0.000 0.880 311 D CB -1.128 39.636 40.800 -0.060 0.000 1.115 311 D HN 0.338 nan 8.370 nan 0.000 0.416 312 V N 0.930 120.740 119.914 -0.173 0.000 2.311 312 V HA 0.314 4.437 4.120 0.005 0.000 0.275 312 V C -1.935 174.020 176.094 -0.232 0.000 1.022 312 V CA -1.409 60.789 62.300 -0.170 0.000 0.830 312 V CB 1.575 33.314 31.823 -0.140 0.000 1.012 312 V HN -0.131 nan 8.190 nan 0.000 0.452 313 P HA 0.164 nan 4.420 nan 0.000 0.268 313 P C 0.231 177.424 177.300 -0.178 0.000 1.205 313 P CA 0.118 63.073 63.100 -0.241 0.000 0.771 313 P CB 0.369 32.021 31.700 -0.079 0.000 0.858 314 T N 0.228 114.682 114.554 -0.168 0.000 2.899 314 T HA 0.309 4.662 4.350 0.005 0.000 0.284 314 T C -1.949 172.618 174.700 -0.222 0.000 1.004 314 T CA -2.010 59.948 62.100 -0.236 0.000 1.043 314 T CB 0.607 69.398 68.868 -0.130 0.000 1.013 314 T HN 0.125 nan 8.240 nan 0.000 0.518 315 P HA -0.030 nan 4.420 nan 0.000 0.218 315 P C 1.636 178.901 177.300 -0.059 0.000 1.148 315 P CA 1.318 64.285 63.100 -0.221 0.000 0.822 315 P CB -0.272 31.312 31.700 -0.193 0.000 0.784 316 A N -1.209 121.570 122.820 -0.067 0.000 1.908 316 A HA -0.228 4.095 4.320 0.005 0.000 0.218 316 A C 2.095 179.595 177.584 -0.140 0.000 1.181 316 A CA 1.485 53.411 52.037 -0.185 0.000 0.627 316 A CB -1.773 16.797 19.000 -0.717 0.000 0.818 316 A HN 0.124 nan 8.150 nan 0.000 0.445 317 F N 1.545 121.344 119.950 -0.251 0.000 2.060 317 F HA -0.162 4.369 4.527 0.005 0.000 0.295 317 F C 2.907 178.607 175.800 -0.167 0.000 1.120 317 F CA 2.531 60.412 58.000 -0.198 0.000 1.205 317 F CB -0.773 38.174 39.000 -0.089 0.000 0.986 317 F HN 0.340 nan 8.300 nan 0.000 0.470 318 T N -2.428 112.040 114.554 -0.142 0.000 2.904 318 T HA -0.100 4.253 4.350 0.005 0.000 0.267 318 T C 1.732 176.252 174.700 -0.300 0.000 1.059 318 T CA 1.359 63.309 62.100 -0.250 0.000 1.137 318 T CB -0.298 68.480 68.868 -0.150 0.000 0.879 318 T HN 0.284 nan 8.240 nan 0.000 0.467 319 K N -0.094 120.119 120.400 -0.312 0.000 2.402 319 K HA 0.369 4.692 4.320 0.005 0.000 0.204 319 K C 1.840 178.315 176.600 -0.208 0.000 1.056 319 K CA 0.233 56.271 56.287 -0.414 0.000 1.069 319 K CB 0.867 32.801 32.500 -0.944 0.000 0.888 319 K HN 0.430 nan 8.250 nan 0.000 0.546 320 G N 0.753 109.483 108.800 -0.117 0.000 2.797 320 G HA2 0.044 4.007 3.960 0.005 0.000 0.211 320 G HA3 0.044 4.007 3.960 0.005 0.000 0.211 320 G C 1.267 176.124 174.900 -0.072 0.000 1.236 320 G CA -0.142 44.947 45.100 -0.018 0.000 0.833 320 G HN -0.036 nan 8.290 nan 0.000 0.624 321 I N 1.195 121.628 120.570 -0.229 0.000 2.163 321 I HA -0.064 4.109 4.170 0.005 0.000 0.240 321 I C 2.604 178.572 176.117 -0.248 0.000 1.081 321 I CA 0.597 61.709 61.300 -0.313 0.000 1.353 321 I CB -0.117 37.514 38.000 -0.616 0.000 1.054 321 I HN 0.047 nan 8.210 nan 0.000 0.407 322 I N 1.052 121.364 120.570 -0.430 0.000 2.163 322 I HA -0.176 3.997 4.170 0.005 0.000 0.243 322 I C -0.118 175.920 176.117 -0.131 0.000 1.085 322 I CA 2.120 63.214 61.300 -0.342 0.000 1.347 322 I CB -2.602 35.095 38.000 -0.505 0.000 1.044 322 I HN 0.132 nan 8.210 nan 0.000 0.408 323 P HA -0.194 nan 4.420 nan 0.000 0.215 323 P C 1.979 179.292 177.300 0.022 0.000 1.153 323 P CA 1.423 64.504 63.100 -0.030 0.000 0.853 323 P CB -0.183 31.516 31.700 -0.002 0.000 0.788 324 F N -1.300 118.634 119.950 -0.028 0.000 2.206 324 F HA -0.081 4.449 4.527 0.005 0.000 0.298 324 F C 2.126 177.858 175.800 -0.113 0.000 1.090 324 F CA 0.967 58.927 58.000 -0.065 0.000 1.323 324 F CB -0.671 38.240 39.000 -0.148 0.000 1.028 324 F HN -0.228 nan 8.300 nan 0.000 0.492 325 F N 1.179 121.018 119.950 -0.184 0.000 2.171 325 F HA -0.142 4.388 4.527 0.005 0.000 0.300 325 F C 2.436 178.065 175.800 -0.284 0.000 1.090 325 F CA 1.589 59.423 58.000 -0.277 0.000 1.293 325 F CB -0.491 38.389 39.000 -0.201 0.000 1.013 325 F HN -0.186 nan 8.300 nan 0.000 0.486 326 R N -1.313 119.043 120.500 -0.241 0.000 2.081 326 R HA -0.224 4.119 4.340 0.005 0.000 0.235 326 R C 2.183 178.250 176.300 -0.389 0.000 1.131 326 R CA 1.630 57.555 56.100 -0.291 0.000 0.960 326 R CB -0.826 29.382 30.300 -0.154 0.000 0.856 326 R HN 0.400 nan 8.270 nan 0.000 0.436 327 H N 0.513 119.278 119.070 -0.509 0.000 2.319 327 H HA -0.095 4.464 4.556 0.005 0.000 0.299 327 H C 1.801 176.745 175.328 -0.639 0.000 1.092 327 H CA 2.050 57.745 56.048 -0.587 0.000 1.302 327 H CB -0.093 29.183 29.762 -0.809 0.000 1.373 327 H HN 0.256 nan 8.280 nan 0.000 0.497 328 A N 0.107 122.442 122.820 -0.809 0.000 2.015 328 A HA -0.040 4.283 4.320 0.005 0.000 0.219 328 A C 2.490 179.758 177.584 -0.527 0.000 1.163 328 A CA 1.363 53.059 52.037 -0.568 0.000 0.646 328 A CB -0.599 18.163 19.000 -0.398 0.000 0.806 328 A HN 0.531 nan 8.150 nan 0.000 0.448 329 I N -0.880 119.258 120.570 -0.721 0.000 2.286 329 I HA -0.251 3.922 4.170 0.005 0.000 0.245 329 I C 2.640 178.478 176.117 -0.465 0.000 1.104 329 I CA 1.270 62.144 61.300 -0.710 0.000 1.397 329 I CB -0.292 37.255 38.000 -0.754 0.000 1.072 329 I HN 0.383 nan 8.210 nan 0.000 0.417 330 Q N 0.388 119.939 119.800 -0.415 0.000 2.245 330 Q HA 0.035 4.378 4.340 0.005 0.000 0.201 330 Q C -0.033 175.794 176.000 -0.289 0.000 0.955 330 Q CA 0.667 56.283 55.803 -0.311 0.000 0.870 330 Q CB 0.176 28.740 28.738 -0.290 0.000 0.945 330 Q HN 0.469 nan 8.270 nan 0.000 0.461 331 N N 1.264 119.747 118.700 -0.360 0.000 2.664 331 N HA 0.273 5.016 4.740 0.005 0.000 0.257 331 N C -2.858 172.606 175.510 -0.077 0.000 1.108 331 N CA -1.289 51.612 53.050 -0.248 0.000 0.822 331 N CB 1.712 39.944 38.487 -0.426 0.000 1.199 331 N HN -0.087 nan 8.380 nan 0.000 0.529 332 P HA -0.039 nan 4.420 nan 0.000 0.264 332 P C -0.005 177.260 177.300 -0.059 0.000 1.183 332 P CA 0.149 63.223 63.100 -0.043 0.000 0.763 332 P CB 0.544 32.216 31.700 -0.047 0.000 0.807 333 A N 6.259 128.965 122.820 -0.190 0.000 2.475 333 A HA 0.260 4.583 4.320 0.005 0.000 0.239 333 A C -2.002 175.394 177.584 -0.313 0.000 1.087 333 A CA -0.920 50.727 52.037 -0.649 0.000 0.779 333 A CB -1.427 17.190 19.000 -0.637 0.000 1.036 333 A HN 0.422 nan 8.150 nan 0.000 0.506 334 P HA 0.062 nan 4.420 nan 0.000 0.262 334 P C 0.162 177.494 177.300 0.054 0.000 1.182 334 P CA 0.413 63.460 63.100 -0.088 0.000 0.761 334 P CB 0.348 32.008 31.700 -0.067 0.000 0.795 335 S N 2.897 118.646 115.700 0.082 0.000 2.596 335 S HA 0.092 4.565 4.470 0.005 0.000 0.260 335 S C 1.404 176.151 174.600 0.245 0.000 1.336 335 S CA -0.374 57.926 58.200 0.168 0.000 0.993 335 S CB 0.650 63.899 63.200 0.081 0.000 0.923 335 S HN 0.461 nan 8.310 nan 0.000 0.567 336 K N 1.118 121.651 120.400 0.221 0.000 2.044 336 K HA -0.207 4.116 4.320 0.005 0.000 0.210 336 K C 2.236 178.733 176.600 -0.173 0.000 1.049 336 K CA 1.918 58.086 56.287 -0.198 0.000 0.927 336 K CB -0.381 31.863 32.500 -0.427 0.000 0.713 336 K HN 0.855 nan 8.250 nan 0.000 0.443 337 E N 0.739 120.879 120.200 -0.100 0.000 2.153 337 E HA -0.233 4.120 4.350 0.005 0.000 0.194 337 E C 1.507 178.075 176.600 -0.053 0.000 0.988 337 E CA 1.401 57.743 56.400 -0.098 0.000 0.811 337 E CB -0.281 29.373 29.700 -0.076 0.000 0.746 337 E HN 0.499 nan 8.360 nan 0.000 0.466 338 E N 0.777 120.968 120.200 -0.015 0.000 2.072 338 E HA -0.102 4.251 4.350 0.005 0.000 0.191 338 E C 2.331 178.926 176.600 -0.008 0.000 0.985 338 E CA 1.371 57.764 56.400 -0.011 0.000 0.801 338 E CB 0.057 29.754 29.700 -0.005 0.000 0.750 338 E HN 0.110 nan 8.360 nan 0.000 0.452 339 V N 0.763 120.696 119.914 0.033 0.000 2.307 339 V HA -0.223 3.900 4.120 0.005 0.000 0.245 339 V C 2.343 178.482 176.094 0.076 0.000 1.045 339 V CA 1.222 63.563 62.300 0.068 0.000 1.024 339 V CB -0.389 31.568 31.823 0.222 0.000 0.651 339 V HN 0.130 nan 8.190 nan 0.000 0.449 340 V N 0.919 120.838 119.914 0.009 0.000 2.282 340 V HA -0.291 3.832 4.120 0.005 0.000 0.249 340 V C 2.315 178.459 176.094 0.083 0.000 1.057 340 V CA 2.376 64.683 62.300 0.012 0.000 1.032 340 V CB -0.829 30.840 31.823 -0.256 0.000 0.645 340 V HN 0.585 nan 8.190 nan 0.000 0.447 341 N N 0.332 119.041 118.700 0.015 0.000 2.331 341 N HA -0.119 4.624 4.740 0.005 0.000 0.180 341 N C 1.862 177.395 175.510 0.038 0.000 1.019 341 N CA 1.205 54.267 53.050 0.019 0.000 0.881 341 N CB -0.353 38.127 38.487 -0.010 0.000 0.972 341 N HN 0.666 nan 8.380 nan 0.000 0.435 342 R N -0.027 120.493 120.500 0.033 0.000 2.299 342 R HA 0.113 4.456 4.340 0.005 0.000 0.197 342 R C -0.182 176.207 176.300 0.149 0.000 0.971 342 R CA 0.390 56.517 56.100 0.045 0.000 1.030 342 R CB -0.369 29.874 30.300 -0.096 0.000 0.932 342 R HN -0.186 nan 8.270 nan 0.000 0.477 343 T N 2.260 116.921 114.554 0.179 0.000 2.737 343 T HA 0.185 4.538 4.350 0.005 0.000 0.296 343 T C 0.425 175.205 174.700 0.134 0.000 0.922 343 T CA -0.551 61.703 62.100 0.256 0.000 1.079 343 T CB 1.523 70.555 68.868 0.273 0.000 0.892 343 T HN 0.094 nan 8.240 nan 0.000 0.514 344 K N 1.485 121.894 120.400 0.016 0.000 2.323 344 K HA 0.386 4.709 4.320 0.005 0.000 0.197 344 K C 0.698 177.271 176.600 -0.045 0.000 1.043 344 K CA 0.150 56.301 56.287 -0.226 0.000 0.997 344 K CB 0.520 32.512 32.500 -0.847 0.000 0.807 344 K HN 0.631 nan 8.250 nan 0.000 0.497 345 A N 0.777 123.693 122.820 0.161 0.000 2.572 345 A HA 0.595 4.918 4.320 0.005 0.000 0.295 345 A C -0.848 176.802 177.584 0.109 0.000 1.072 345 A CA -0.735 51.405 52.037 0.171 0.000 0.691 345 A CB 1.566 20.756 19.000 0.317 0.000 1.291 345 A HN -0.065 nan 8.150 nan 0.000 0.404 346 V N -1.282 118.627 119.914 -0.009 0.000 3.001 346 V HA 0.884 5.007 4.120 0.005 0.000 0.314 346 V C -0.785 175.359 176.094 0.083 0.000 1.099 346 V CA -0.935 61.333 62.300 -0.053 0.000 0.989 346 V CB 1.717 33.323 31.823 -0.361 0.000 1.040 346 V HN 1.158 nan 8.190 nan 0.000 0.434 347 F N 3.755 123.691 119.950 -0.023 0.000 2.404 347 F HA 0.681 5.211 4.527 0.005 0.000 0.354 347 F C -0.721 175.101 175.800 0.037 0.000 1.122 347 F CA -0.677 57.297 58.000 -0.043 0.000 1.080 347 F CB 1.210 40.057 39.000 -0.255 0.000 1.131 347 F HN 0.848 nan 8.300 nan 0.000 0.471 348 W N 7.839 128.753 121.300 -0.643 0.000 2.391 348 W HA 0.348 5.011 4.660 0.005 0.000 0.311 348 W C 0.228 176.439 176.519 -0.513 0.000 1.087 348 W CA -1.030 56.080 57.345 -0.393 0.000 1.209 348 W CB 0.803 30.091 29.460 -0.286 0.000 1.273 348 W HN 0.458 nan 8.180 nan 0.000 0.482 349 N N 2.824 121.246 118.700 -0.463 0.000 2.571 349 N HA -0.026 4.717 4.740 0.005 0.000 0.189 349 N C 1.832 176.791 175.510 -0.918 0.000 1.154 349 N CA 0.991 53.753 53.050 -0.480 0.000 0.907 349 N CB -0.029 38.275 38.487 -0.305 0.000 0.977 349 N HN 0.756 nan 8.380 nan 0.000 0.449 350 G N -0.049 107.590 108.800 -1.935 0.000 2.509 350 G HA2 -0.149 3.814 3.960 0.005 0.000 0.218 350 G HA3 -0.149 3.814 3.960 0.005 0.000 0.218 350 G C 0.709 174.985 174.900 -1.040 0.000 1.124 350 G CA 0.316 44.147 45.100 -2.115 0.000 0.776 350 G HN 0.359 nan 8.290 nan 0.000 0.547 351 E N -0.277 119.497 120.200 -0.709 0.000 3.157 351 E HA 0.458 4.811 4.350 0.005 0.000 0.203 351 E C 0.257 176.721 176.600 -0.225 0.000 0.982 351 E CA -0.096 56.097 56.400 -0.345 0.000 1.217 351 E CB 0.811 30.381 29.700 -0.217 0.000 1.123 351 E HN 0.335 nan 8.360 nan 0.000 0.457 352 G N 1.410 110.071 108.800 -0.231 0.000 2.841 352 G HA2 -0.110 3.853 3.960 0.005 0.000 0.684 352 G HA3 -0.110 3.853 3.960 0.005 0.000 0.684 352 G C -0.970 173.905 174.900 -0.041 0.000 1.273 352 G CA -1.170 43.865 45.100 -0.108 0.000 0.811 352 G HN 0.089 nan 8.290 nan 0.000 0.631 353 R N 1.073 121.557 120.500 -0.027 0.000 2.598 353 R HA 0.623 4.966 4.340 0.005 0.000 0.279 353 R C 1.541 177.817 176.300 -0.039 0.000 0.984 353 R CA -0.919 55.175 56.100 -0.011 0.000 0.999 353 R CB 1.391 31.652 30.300 -0.065 0.000 1.114 353 R HN 0.482 nan 8.270 nan 0.000 0.493 354 I N 1.552 122.044 120.570 -0.129 0.000 2.335 354 I HA -0.292 3.881 4.170 0.005 0.000 0.251 354 I C 1.880 177.893 176.117 -0.174 0.000 1.129 354 I CA 1.841 62.906 61.300 -0.391 0.000 1.402 354 I CB -0.219 37.496 38.000 -0.474 0.000 1.069 354 I HN 0.799 nan 8.210 nan 0.000 0.424 355 S N -0.548 115.122 115.700 -0.050 0.000 2.440 355 S HA -0.194 4.279 4.470 0.005 0.000 0.240 355 S C 1.923 176.533 174.600 0.016 0.000 1.014 355 S CA 1.274 59.495 58.200 0.036 0.000 0.980 355 S CB -1.221 62.049 63.200 0.116 0.000 0.775 355 S HN 0.656 nan 8.310 nan 0.000 0.499 356 S N 0.305 115.991 115.700 -0.024 0.000 2.575 356 S HA 0.358 4.831 4.470 0.005 0.000 0.215 356 S C 0.455 175.035 174.600 -0.034 0.000 0.966 356 S CA -0.530 57.657 58.200 -0.021 0.000 0.911 356 S CB -0.419 62.770 63.200 -0.018 0.000 0.780 356 S HN 0.505 nan 8.310 nan 0.000 0.514 357 L N 2.474 123.653 121.223 -0.072 0.000 2.599 357 L HA 0.454 4.797 4.340 0.005 0.000 0.241 357 L C 0.145 177.002 176.870 -0.021 0.000 1.207 357 L CA -0.553 54.246 54.840 -0.068 0.000 0.987 357 L CB 0.493 42.444 42.059 -0.180 0.000 1.318 357 L HN 0.059 nan 8.230 nan 0.000 0.458 358 N N 1.398 120.105 118.700 0.010 0.000 2.453 358 N HA -0.069 4.674 4.740 0.005 0.000 0.183 358 N C 1.713 177.258 175.510 0.057 0.000 1.041 358 N CA 0.886 53.962 53.050 0.043 0.000 0.900 358 N CB 0.231 38.739 38.487 0.036 0.000 0.961 358 N HN 0.561 nan 8.380 nan 0.000 0.443 359 G N -1.405 107.413 108.800 0.030 0.000 3.284 359 G HA2 -0.024 3.939 3.960 0.005 0.000 0.236 359 G HA3 -0.024 3.939 3.960 0.005 0.000 0.236 359 G C 0.896 175.772 174.900 -0.040 0.000 1.158 359 G CA -0.490 44.616 45.100 0.010 0.000 0.774 359 G HN 0.162 nan 8.290 nan 0.000 0.545 360 F N 0.954 120.771 119.950 -0.222 0.000 2.091 360 F HA -0.131 4.399 4.527 0.005 0.000 0.299 360 F C 1.956 177.441 175.800 -0.526 0.000 1.103 360 F CA 1.453 59.184 58.000 -0.449 0.000 1.228 360 F CB 0.099 38.656 39.000 -0.739 0.000 0.984 360 F HN 0.256 nan 8.300 nan 0.000 0.477 361 Y N -0.036 120.150 120.300 -0.190 0.000 2.544 361 Y HA 0.060 4.613 4.550 0.005 0.000 0.286 361 Y C 1.040 176.757 175.900 -0.304 0.000 1.141 361 Y CA -0.133 57.734 58.100 -0.389 0.000 1.299 361 Y CB -0.755 37.508 38.460 -0.330 0.000 1.030 361 Y HN -0.047 nan 8.280 nan 0.000 0.543 362 Q N 0.429 120.177 119.800 -0.087 0.000 2.330 362 Q HA 0.111 4.454 4.340 0.005 0.000 0.279 362 Q C 1.440 177.370 176.000 -0.117 0.000 1.024 362 Q CA 1.173 56.942 55.803 -0.057 0.000 0.900 362 Q CB 0.686 29.401 28.738 -0.038 0.000 1.221 362 Q HN 0.664 nan 8.270 nan 0.000 0.396 363 G N 1.835 110.607 108.800 -0.047 0.000 2.245 363 G HA2 -0.311 3.652 3.960 0.005 0.000 0.264 363 G HA3 -0.311 3.652 3.960 0.005 0.000 0.264 363 G C 0.624 175.491 174.900 -0.055 0.000 0.985 363 G CA 0.766 45.839 45.100 -0.045 0.000 0.625 363 G HN 0.527 nan 8.290 nan 0.000 0.536 364 L N -2.201 118.944 121.223 -0.130 0.000 2.471 364 L HA 0.382 4.725 4.340 0.005 0.000 0.186 364 L C 1.921 178.941 176.870 0.250 0.000 1.191 364 L CA 1.335 56.070 54.840 -0.175 0.000 0.835 364 L CB -0.066 41.643 42.059 -0.582 0.000 1.092 364 L HN 0.534 nan 8.230 nan 0.000 0.495 365 Y N -3.432 116.951 120.300 0.138 0.000 2.861 365 Y HA 0.461 5.014 4.550 0.005 0.000 0.284 365 Y C -0.062 176.037 175.900 0.332 0.000 1.006 365 Y CA -0.791 57.466 58.100 0.262 0.000 1.245 365 Y CB 0.139 38.748 38.460 0.249 0.000 1.415 365 Y HN -0.047 nan 8.280 nan 0.000 0.586 366 S N 0.744 116.601 115.700 0.262 0.000 2.720 366 S HA 0.377 4.850 4.470 0.005 0.000 0.278 366 S C -0.615 174.087 174.600 0.170 0.000 1.172 366 S CA -0.567 57.807 58.200 0.290 0.000 1.019 366 S CB 0.508 63.879 63.200 0.285 0.000 1.049 366 S HN 0.451 nan 8.310 nan 0.000 0.483 367 N N 2.674 121.471 118.700 0.161 0.000 2.463 367 N HA 0.082 4.825 4.740 0.005 0.000 0.181 367 N C -0.729 174.836 175.510 0.093 0.000 1.078 367 N CA 0.188 53.304 53.050 0.110 0.000 0.902 367 N CB 0.286 38.836 38.487 0.105 0.000 0.970 367 N HN 0.528 nan 8.380 nan 0.000 0.451 368 D N 0.020 120.481 120.400 0.102 0.000 2.319 368 D HA 0.082 4.725 4.640 0.005 0.000 0.237 368 D C -0.263 176.078 176.300 0.068 0.000 1.353 368 D CA -0.268 53.778 54.000 0.075 0.000 0.992 368 D CB 0.603 41.445 40.800 0.070 0.000 1.368 368 D HN -0.058 nan 8.370 nan 0.000 0.564 369 E N 0.769 121.008 120.200 0.064 0.000 2.516 369 E HA -0.064 4.289 4.350 0.005 0.000 0.199 369 E C 1.477 178.110 176.600 0.054 0.000 1.069 369 E CA 0.746 57.180 56.400 0.055 0.000 0.876 369 E CB 0.323 30.060 29.700 0.063 0.000 0.843 369 E HN 0.598 nan 8.360 nan 0.000 0.530 370 T N -1.528 113.048 114.554 0.036 0.000 3.035 370 T HA -0.003 4.350 4.350 0.005 0.000 0.268 370 T C 0.912 175.619 174.700 0.012 0.000 1.109 370 T CA 0.466 62.574 62.100 0.015 0.000 1.119 370 T CB 0.177 69.028 68.868 -0.028 0.000 0.900 370 T HN -0.128 nan 8.240 nan 0.000 0.503 371 M N 1.170 120.785 119.600 0.025 0.000 2.591 371 M HA 0.403 4.886 4.480 0.005 0.000 0.306 371 M C -2.177 174.120 176.300 -0.006 0.000 1.190 371 M CA -2.766 52.552 55.300 0.031 0.000 0.889 371 M CB 1.884 34.520 32.600 0.059 0.000 1.728 371 M HN -0.223 nan 8.290 nan 0.000 0.458 372 P HA 0.104 nan 4.420 nan 0.000 0.230 372 P C 0.223 177.325 177.300 -0.330 0.000 1.168 372 P CA 0.647 63.661 63.100 -0.142 0.000 0.793 372 P CB 0.505 32.164 31.700 -0.067 0.000 0.851 373 L N 0.186 121.297 121.223 -0.186 0.000 2.453 373 L HA 0.092 4.435 4.340 0.005 0.000 0.272 373 L C 0.495 177.331 176.870 -0.056 0.000 1.182 373 L CA -0.307 54.440 54.840 -0.154 0.000 0.858 373 L CB -0.394 41.634 42.059 -0.051 0.000 1.120 373 L HN -0.078 nan 8.230 nan 0.000 0.474 374 Y N 1.932 122.361 120.300 0.215 0.000 2.320 374 Y HA 0.193 4.746 4.550 0.005 0.000 0.324 374 Y C 1.364 177.460 175.900 0.326 0.000 1.190 374 Y CA -0.812 57.439 58.100 0.251 0.000 1.215 374 Y CB 0.664 39.250 38.460 0.210 0.000 1.221 374 Y HN 0.490 nan 8.280 nan 0.000 0.486 375 N N 0.905 119.950 118.700 0.575 0.000 2.333 375 N HA -0.098 4.645 4.740 0.005 0.000 0.178 375 N C -0.205 175.644 175.510 0.566 0.000 1.018 375 N CA 0.757 54.099 53.050 0.487 0.000 0.882 375 N CB 0.251 38.955 38.487 0.362 0.000 0.984 375 N HN 0.481 nan 8.380 nan 0.000 0.434 376 N N -0.686 118.383 118.700 0.615 0.000 2.249 376 N HA 0.276 5.019 4.740 0.005 0.000 0.296 376 N C -0.080 175.612 175.510 0.304 0.000 1.051 376 N CA -0.276 53.036 53.050 0.436 0.000 0.815 376 N CB 1.950 40.668 38.487 0.385 0.000 1.487 376 N HN 0.025 nan 8.380 nan 0.000 0.475 377 G N 1.383 110.141 108.800 -0.071 0.000 3.233 377 G HA2 -0.013 3.951 3.960 0.005 0.000 0.234 377 G HA3 -0.013 3.951 3.960 0.005 0.000 0.234 377 G C 1.190 175.905 174.900 -0.308 0.000 1.137 377 G CA -0.135 44.795 45.100 -0.284 0.000 0.763 377 G HN 0.602 nan 8.290 nan 0.000 0.549 378 R N -0.339 119.976 120.500 -0.309 0.000 2.127 378 R HA -0.122 4.221 4.340 0.005 0.000 0.238 378 R C 0.929 176.688 176.300 -0.901 0.000 1.134 378 R CA 1.430 57.171 56.100 -0.598 0.000 0.975 378 R CB -0.143 29.635 30.300 -0.871 0.000 0.865 378 R HN 0.499 nan 8.270 nan 0.000 0.447 379 Y N -1.326 118.663 120.300 -0.518 0.000 2.481 379 Y HA 0.267 4.820 4.550 0.005 0.000 0.247 379 Y C 0.116 175.664 175.900 -0.587 0.000 1.151 379 Y CA -0.125 57.459 58.100 -0.859 0.000 1.238 379 Y CB -0.027 38.059 38.460 -0.624 0.000 1.179 379 Y HN 0.127 nan 8.280 nan 0.000 0.524 380 H N -0.935 118.004 119.070 -0.219 0.000 1.452 380 H HA -0.249 4.310 4.556 0.005 0.000 0.090 380 H C -0.290 174.794 175.328 -0.407 0.000 2.756 380 H CA 0.404 56.347 56.048 -0.175 0.000 1.901 380 H CB -1.130 28.629 29.762 -0.005 0.000 2.257 380 H HN 0.083 nan 8.280 nan 0.000 0.961 381 I N 1.525 122.057 120.570 -0.063 0.000 2.396 381 I HA 0.049 4.222 4.170 0.005 0.000 0.289 381 I C 0.220 176.414 176.117 0.129 0.000 1.056 381 I CA 0.157 61.412 61.300 -0.076 0.000 1.365 381 I CB 0.158 38.202 38.000 0.073 0.000 1.407 381 I HN 0.135 nan 8.210 nan 0.000 0.509 382 L N 9.624 131.020 121.223 0.289 0.000 2.433 382 L HA 0.217 4.560 4.340 0.005 0.000 0.275 382 L C -2.075 174.936 176.870 0.236 0.000 1.128 382 L CA -1.602 53.428 54.840 0.316 0.000 0.875 382 L CB 0.027 42.348 42.059 0.438 0.000 1.171 382 L HN 0.307 nan 8.230 nan 0.000 0.463 383 P HA 0.056 nan 4.420 nan 0.000 0.271 383 P C -0.760 176.579 177.300 0.065 0.000 1.216 383 P CA -0.143 62.997 63.100 0.066 0.000 0.771 383 P CB 0.904 32.615 31.700 0.019 0.000 0.864 384 V N 5.351 125.286 119.914 0.034 0.000 2.398 384 V HA 0.279 4.402 4.120 0.005 0.000 0.286 384 V C 0.221 176.350 176.094 0.059 0.000 1.026 384 V CA -0.563 61.780 62.300 0.071 0.000 0.868 384 V CB 1.182 33.012 31.823 0.011 0.000 0.982 384 V HN 0.371 nan 8.190 nan 0.000 0.443 385 I N 4.293 124.962 120.570 0.164 0.000 2.359 385 I HA 0.345 4.518 4.170 0.005 0.000 0.294 385 I C 0.440 176.758 176.117 0.335 0.000 0.987 385 I CA -0.473 60.981 61.300 0.257 0.000 1.225 385 I CB 0.987 39.162 38.000 0.293 0.000 1.366 385 I HN 0.626 nan 8.210 nan 0.000 0.466 386 H N 6.009 125.228 119.070 0.249 0.000 2.707 386 H HA 0.023 4.582 4.556 0.005 0.000 0.359 386 H C 1.088 176.548 175.328 0.219 0.000 1.113 386 H CA 0.373 56.551 56.048 0.218 0.000 1.422 386 H CB 1.326 31.300 29.762 0.354 0.000 1.443 386 H HN 0.740 nan 8.280 nan 0.000 0.591 387 E N 3.369 123.387 120.200 -0.302 0.000 2.209 387 E HA -0.176 4.177 4.350 0.005 0.000 0.196 387 E C 0.858 177.547 176.600 0.147 0.000 0.993 387 E CA 0.809 57.085 56.400 -0.207 0.000 0.819 387 E CB 0.109 29.554 29.700 -0.424 0.000 0.745 387 E HN 0.386 nan 8.360 nan 0.000 0.477 388 K N 0.446 121.009 120.400 0.272 0.000 2.439 388 K HA 0.059 4.382 4.320 0.005 0.000 0.197 388 K C 0.586 177.265 176.600 0.133 0.000 1.041 388 K CA 0.228 56.494 56.287 -0.034 0.000 0.970 388 K CB 0.165 32.215 32.500 -0.749 0.000 0.773 388 K HN 0.262 nan 8.250 nan 0.000 0.479 389 I N 2.728 123.505 120.570 0.345 0.000 2.352 389 I HA 0.061 4.234 4.170 0.005 0.000 0.290 389 I C 0.185 176.450 176.117 0.248 0.000 1.036 389 I CA -0.905 60.584 61.300 0.314 0.000 1.336 389 I CB 0.529 38.709 38.000 0.301 0.000 1.407 389 I HN -0.129 nan 8.210 nan 0.000 0.497 390 D N 5.347 125.810 120.400 0.105 0.000 2.362 390 D HA 0.056 4.699 4.640 0.005 0.000 0.242 390 D C 1.152 177.242 176.300 -0.350 0.000 1.132 390 D CA -0.111 53.876 54.000 -0.022 0.000 0.907 390 D CB 1.290 42.089 40.800 -0.001 0.000 1.195 390 D HN 0.407 nan 8.370 nan 0.000 0.429 391 K N 0.893 120.923 120.400 -0.617 0.000 2.097 391 K HA -0.150 4.173 4.320 0.005 0.000 0.206 391 K C 1.334 177.701 176.600 -0.388 0.000 1.049 391 K CA 1.066 56.860 56.287 -0.822 0.000 0.933 391 K CB 0.240 32.243 32.500 -0.829 0.000 0.717 391 K HN 0.364 nan 8.250 nan 0.000 0.442 392 E N 0.543 120.605 120.200 -0.229 0.000 2.110 392 E HA -0.221 4.133 4.350 0.005 0.000 0.193 392 E C 1.912 178.446 176.600 -0.110 0.000 0.988 392 E CA 1.026 57.346 56.400 -0.133 0.000 0.804 392 E CB -0.017 29.633 29.700 -0.083 0.000 0.745 392 E HN 0.101 nan 8.360 nan 0.000 0.458 393 K N 1.482 121.817 120.400 -0.108 0.000 2.097 393 K HA -0.064 4.259 4.320 0.005 0.000 0.205 393 K C 1.952 178.514 176.600 -0.063 0.000 1.050 393 K CA 0.788 57.033 56.287 -0.071 0.000 0.938 393 K CB -0.385 32.095 32.500 -0.034 0.000 0.718 393 K HN 0.080 nan 8.250 nan 0.000 0.442 394 I N 0.078 120.587 120.570 -0.103 0.000 2.179 394 I HA -0.279 3.894 4.170 0.005 0.000 0.242 394 I C 2.013 178.166 176.117 0.059 0.000 1.088 394 I CA 1.276 62.576 61.300 0.000 0.000 1.357 394 I CB -0.365 37.532 38.000 -0.172 0.000 1.051 394 I HN 0.064 nan 8.210 nan 0.000 0.409 395 S N 0.096 115.769 115.700 -0.045 0.000 2.387 395 S HA -0.236 4.237 4.470 0.005 0.000 0.230 395 S C 2.172 176.763 174.600 -0.014 0.000 1.035 395 S CA 1.930 60.116 58.200 -0.023 0.000 1.014 395 S CB -0.352 62.811 63.200 -0.062 0.000 0.836 395 S HN 0.516 nan 8.310 nan 0.000 0.466 396 S N 0.745 116.420 115.700 -0.042 0.000 2.387 396 S HA 0.068 4.541 4.470 0.005 0.000 0.226 396 S C 1.733 176.272 174.600 -0.102 0.000 1.026 396 S CA 0.675 58.836 58.200 -0.064 0.000 0.972 396 S CB -0.291 62.867 63.200 -0.070 0.000 0.814 396 S HN 0.480 nan 8.310 nan 0.000 0.477 397 I N -0.490 120.001 120.570 -0.132 0.000 2.333 397 I HA 0.074 4.247 4.170 0.005 0.000 0.246 397 I C -0.006 175.831 176.117 -0.468 0.000 1.106 397 I CA 0.798 61.891 61.300 -0.345 0.000 1.411 397 I CB 0.031 37.748 38.000 -0.471 0.000 1.082 397 I HN 0.217 nan 8.210 nan 0.000 0.420 398 F N 1.392 121.303 119.950 -0.066 0.000 2.530 398 F HA 0.314 4.844 4.527 0.005 0.000 0.318 398 F C -1.568 174.206 175.800 -0.044 0.000 1.356 398 F CA -1.845 56.127 58.000 -0.047 0.000 1.135 398 F CB 0.004 38.986 39.000 -0.031 0.000 1.315 398 F HN -0.108 nan 8.300 nan 0.000 0.549 399 P HA -0.141 nan 4.420 nan 0.000 0.221 399 P C 0.269 177.596 177.300 0.045 0.000 1.145 399 P CA 1.477 64.600 63.100 0.038 0.000 0.795 399 P CB 0.238 31.937 31.700 -0.001 0.000 0.775 400 N N -0.784 117.953 118.700 0.062 0.000 2.280 400 N HA 0.202 4.945 4.740 0.005 0.000 0.192 400 N C 0.436 175.973 175.510 0.045 0.000 1.109 400 N CA -0.293 52.782 53.050 0.041 0.000 0.855 400 N CB 0.165 38.667 38.487 0.027 0.000 0.974 400 N HN 0.093 nan 8.380 nan 0.000 0.482 401 A N 1.026 123.893 122.820 0.079 0.000 2.310 401 A HA 0.373 4.696 4.320 0.005 0.000 0.299 401 A C 0.095 177.696 177.584 0.027 0.000 1.147 401 A CA -0.423 51.639 52.037 0.041 0.000 0.818 401 A CB 0.623 19.630 19.000 0.011 0.000 1.096 401 A HN 0.069 nan 8.150 nan 0.000 0.495 402 K N 1.877 122.304 120.400 0.044 0.000 2.350 402 K HA 0.325 4.648 4.320 0.005 0.000 0.279 402 K C -0.847 175.782 176.600 0.047 0.000 1.027 402 K CA 0.357 56.694 56.287 0.082 0.000 0.969 402 K CB 0.027 32.645 32.500 0.196 0.000 0.954 402 K HN 0.499 nan 8.250 nan 0.000 0.474 403 I N 6.683 127.263 120.570 0.016 0.000 2.287 403 I HA 0.164 4.337 4.170 0.005 0.000 0.290 403 I C -0.277 175.839 176.117 -0.002 0.000 1.069 403 I CA -0.588 60.699 61.300 -0.022 0.000 1.237 403 I CB 0.345 38.298 38.000 -0.079 0.000 1.418 403 I HN 0.401 nan 8.210 nan 0.000 0.481 404 L N 6.366 127.594 121.223 0.009 0.000 2.350 404 L HA 0.440 4.783 4.340 0.005 0.000 0.275 404 L C 0.726 177.413 176.870 -0.305 0.000 1.099 404 L CA -0.111 54.713 54.840 -0.028 0.000 0.808 404 L CB 1.382 43.537 42.059 0.159 0.000 1.149 404 L HN 0.636 nan 8.230 nan 0.000 0.442 405 T N -1.848 112.531 114.554 -0.292 0.000 2.888 405 T HA 0.268 4.621 4.350 0.005 0.000 0.288 405 T C 0.642 175.195 174.700 -0.244 0.000 1.063 405 T CA -0.892 60.899 62.100 -0.514 0.000 1.010 405 T CB 1.737 70.469 68.868 -0.226 0.000 1.214 405 T HN 0.562 nan 8.240 nan 0.000 0.533 406 K N -0.046 120.269 120.400 -0.142 0.000 2.209 406 K HA -0.049 4.274 4.320 0.005 0.000 0.204 406 K C 1.162 177.788 176.600 0.044 0.000 1.048 406 K CA 1.231 57.592 56.287 0.123 0.000 0.940 406 K CB -0.170 32.400 32.500 0.116 0.000 0.729 406 K HN 0.456 nan 8.250 nan 0.000 0.451 407 N N 0.493 119.181 118.700 -0.020 0.000 2.398 407 N HA 0.002 4.745 4.740 0.005 0.000 0.188 407 N C -0.565 174.932 175.510 -0.021 0.000 1.122 407 N CA 0.191 53.230 53.050 -0.018 0.000 0.866 407 N CB 0.528 38.997 38.487 -0.031 0.000 0.970 407 N HN -0.047 nan 8.380 nan 0.000 0.462 408 S N 1.580 117.266 115.700 -0.023 0.000 2.515 408 S HA 0.013 4.486 4.470 0.005 0.000 0.285 408 S C 1.284 175.852 174.600 -0.053 0.000 1.265 408 S CA -0.211 57.961 58.200 -0.047 0.000 1.079 408 S CB 1.004 64.172 63.200 -0.052 0.000 0.877 408 S HN 0.175 nan 8.310 nan 0.000 0.493 409 E N 3.293 123.450 120.200 -0.072 0.000 2.160 409 E HA -0.183 4.170 4.350 0.005 0.000 0.195 409 E C 1.430 177.972 176.600 -0.096 0.000 0.991 409 E CA 1.143 57.502 56.400 -0.067 0.000 0.810 409 E CB -0.020 29.643 29.700 -0.062 0.000 0.742 409 E HN 0.662 nan 8.360 nan 0.000 0.466 410 E N 0.644 120.731 120.200 -0.188 0.000 2.204 410 E HA -0.095 4.258 4.350 0.005 0.000 0.195 410 E C 1.950 178.474 176.600 -0.127 0.000 0.990 410 E CA 0.376 56.600 56.400 -0.293 0.000 0.821 410 E CB -0.205 28.990 29.700 -0.843 0.000 0.750 410 E HN 0.227 nan 8.360 nan 0.000 0.477 411 L N 0.887 122.079 121.223 -0.052 0.000 2.549 411 L HA -0.101 4.242 4.340 0.005 0.000 0.229 411 L C 2.082 178.959 176.870 0.011 0.000 1.158 411 L CA 0.861 55.716 54.840 0.025 0.000 0.842 411 L CB -0.585 41.526 42.059 0.086 0.000 0.952 411 L HN 0.221 nan 8.230 nan 0.000 0.452 412 S N -1.182 114.514 115.700 -0.005 0.000 2.423 412 S HA -0.100 4.373 4.470 0.005 0.000 0.231 412 S C 1.245 175.848 174.600 0.006 0.000 1.014 412 S CA 0.632 58.832 58.200 -0.001 0.000 0.965 412 S CB -0.185 63.011 63.200 -0.006 0.000 0.785 412 S HN 0.433 nan 8.310 nan 0.000 0.495 413 S N 0.258 115.969 115.700 0.018 0.000 2.112 413 S HA 0.446 4.919 4.470 0.005 0.000 0.151 413 S C 0.415 175.053 174.600 0.064 0.000 1.723 413 S CA -0.807 57.414 58.200 0.035 0.000 1.263 413 S CB 1.092 64.320 63.200 0.046 0.000 1.194 413 S HN 0.397 nan 8.310 nan 0.000 0.419 414 K N 1.433 121.847 120.400 0.023 0.000 2.020 414 K HA -0.111 4.212 4.320 0.005 0.000 0.212 414 K C 1.437 178.042 176.600 0.008 0.000 1.050 414 K CA 2.219 58.513 56.287 0.012 0.000 0.929 414 K CB -0.417 32.019 32.500 -0.107 0.000 0.714 414 K HN 0.489 nan 8.250 nan 0.000 0.443 415 V N 2.066 121.956 119.914 -0.039 0.000 2.307 415 V HA -0.233 3.890 4.120 0.005 0.000 0.245 415 V C 2.038 178.164 176.094 0.052 0.000 1.045 415 V CA 1.925 64.204 62.300 -0.035 0.000 1.024 415 V CB -0.718 31.083 31.823 -0.036 0.000 0.651 415 V HN 0.404 nan 8.190 nan 0.000 0.449 416 N N -0.456 118.285 118.700 0.070 0.000 2.104 416 N HA -0.218 4.525 4.740 0.005 0.000 0.190 416 N C 1.743 177.327 175.510 0.122 0.000 1.024 416 N CA 1.841 54.944 53.050 0.090 0.000 0.853 416 N CB -0.536 38.001 38.487 0.083 0.000 1.008 416 N HN 0.639 nan 8.380 nan 0.000 0.424 417 Y N 1.440 121.768 120.300 0.047 0.000 2.133 417 Y HA -0.030 4.523 4.550 0.005 0.000 0.287 417 Y C 2.224 178.191 175.900 0.112 0.000 1.134 417 Y CA 1.255 59.394 58.100 0.065 0.000 1.133 417 Y CB -0.531 37.962 38.460 0.054 0.000 0.987 417 Y HN -0.033 nan 8.280 nan 0.000 0.502 418 L N 0.213 121.462 121.223 0.044 0.000 2.083 418 L HA -0.265 4.078 4.340 0.005 0.000 0.209 418 L C 1.923 178.931 176.870 0.229 0.000 1.083 418 L CA 1.349 56.251 54.840 0.103 0.000 0.752 418 L CB -0.593 41.514 42.059 0.079 0.000 0.899 418 L HN 0.253 nan 8.230 nan 0.000 0.433 419 N N -0.524 118.289 118.700 0.188 0.000 2.381 419 N HA -0.143 4.600 4.740 0.005 0.000 0.182 419 N C 2.024 177.574 175.510 0.066 0.000 1.025 419 N CA 1.408 54.568 53.050 0.183 0.000 0.888 419 N CB -0.220 38.350 38.487 0.140 0.000 0.965 419 N HN 0.353 nan 8.380 nan 0.000 0.438 420 S N -0.484 115.195 115.700 -0.036 0.000 2.481 420 S HA 0.071 4.544 4.470 0.005 0.000 0.231 420 S C 1.688 176.208 174.600 -0.133 0.000 0.996 420 S CA 0.413 58.560 58.200 -0.089 0.000 0.942 420 S CB -0.125 63.005 63.200 -0.117 0.000 0.768 420 S HN 0.235 nan 8.310 nan 0.000 0.520 421 L N -1.564 119.565 121.223 -0.156 0.000 2.467 421 L HA 0.365 4.708 4.340 0.005 0.000 0.213 421 L C -0.120 176.591 176.870 -0.265 0.000 1.053 421 L CA 0.205 54.908 54.840 -0.229 0.000 0.847 421 L CB 0.007 41.880 42.059 -0.310 0.000 1.075 421 L HN 0.252 nan 8.230 nan 0.000 0.479 422 Y N 1.840 122.151 120.300 0.019 0.000 2.491 422 Y HA 0.326 4.879 4.550 0.005 0.000 0.334 422 Y C -2.121 173.754 175.900 -0.043 0.000 0.969 422 Y CA -2.984 55.118 58.100 0.004 0.000 1.241 422 Y CB 0.349 38.818 38.460 0.015 0.000 1.105 422 Y HN -0.075 nan 8.280 nan 0.000 0.503 423 P HA 0.010 nan 4.420 nan 0.000 0.272 423 P C -0.474 176.840 177.300 0.022 0.000 1.223 423 P CA -0.511 62.615 63.100 0.043 0.000 0.784 423 P CB 0.998 32.723 31.700 0.041 0.000 0.923 424 K N 2.116 122.518 120.400 0.002 0.000 2.339 424 K HA 0.170 4.493 4.320 0.005 0.000 0.286 424 K C 0.598 177.225 176.600 0.046 0.000 1.050 424 K CA -0.117 56.151 56.287 -0.030 0.000 0.956 424 K CB -0.082 32.382 32.500 -0.060 0.000 0.990 424 K HN 0.424 nan 8.250 nan 0.000 0.475 425 L N 4.807 126.110 121.223 0.132 0.000 2.701 425 L HA 0.183 4.526 4.340 0.005 0.000 0.238 425 L C -0.196 176.972 176.870 0.497 0.000 1.106 425 L CA -0.495 54.556 54.840 0.351 0.000 0.898 425 L CB 0.019 42.365 42.059 0.478 0.000 1.188 425 L HN 0.672 nan 8.230 nan 0.000 0.508 426 Y N -2.876 117.493 120.300 0.116 0.000 2.638 426 Y HA 0.658 5.211 4.550 0.005 0.000 0.335 426 Y C -0.960 174.919 175.900 -0.034 0.000 1.155 426 Y CA -1.313 56.781 58.100 -0.011 0.000 1.046 426 Y CB 1.072 39.414 38.460 -0.197 0.000 1.303 426 Y HN -0.261 nan 8.280 nan 0.000 0.460 427 E N 0.951 121.156 120.200 0.009 0.000 2.235 427 E HA 0.684 5.037 4.350 0.005 0.000 0.265 427 E C -0.084 176.536 176.600 0.033 0.000 0.940 427 E CA 0.041 56.401 56.400 -0.068 0.000 0.819 427 E CB 1.693 31.379 29.700 -0.023 0.000 1.206 427 E HN 1.198 nan 8.360 nan 0.000 0.409 428 G N 1.625 110.419 108.800 -0.009 0.000 2.462 428 G HA2 -0.130 3.833 3.960 0.005 0.000 0.685 428 G HA3 -0.130 3.833 3.960 0.005 0.000 0.685 428 G C -0.495 174.453 174.900 0.080 0.000 1.295 428 G CA -0.037 45.101 45.100 0.062 0.000 0.941 428 G HN 0.562 nan 8.290 nan 0.000 0.554 429 D N -0.596 119.870 120.400 0.111 0.000 2.398 429 D HA 0.388 5.031 4.640 0.005 0.000 0.210 429 D C 1.271 177.685 176.300 0.190 0.000 1.094 429 D CA 0.957 55.034 54.000 0.127 0.000 0.839 429 D CB 0.001 40.855 40.800 0.090 0.000 0.963 429 D HN 0.916 nan 8.370 nan 0.000 0.506 430 G N -0.233 108.698 108.800 0.218 0.000 2.580 430 G HA2 0.311 4.274 3.960 0.005 0.000 0.278 430 G HA3 0.311 4.274 3.960 0.005 0.000 0.278 430 G C -1.181 173.892 174.900 0.288 0.000 1.212 430 G CA -0.802 44.432 45.100 0.223 0.000 0.939 430 G HN 0.222 nan 8.290 nan 0.000 0.513 431 Y N 0.516 120.868 120.300 0.087 0.000 2.336 431 Y HA 0.530 5.083 4.550 0.005 0.000 0.335 431 Y C 0.083 175.822 175.900 -0.267 0.000 1.046 431 Y CA -0.501 57.575 58.100 -0.040 0.000 1.198 431 Y CB 0.719 39.036 38.460 -0.239 0.000 1.182 431 Y HN 0.629 nan 8.280 nan 0.000 0.502 432 A N 6.832 129.050 122.820 -1.004 0.000 2.427 432 A HA 0.510 4.833 4.320 0.005 0.000 0.298 432 A C -1.570 175.588 177.584 -0.710 0.000 1.036 432 A CA -0.812 50.621 52.037 -1.006 0.000 0.701 432 A CB 1.627 19.781 19.000 -1.410 0.000 1.250 432 A HN 0.755 nan 8.150 nan 0.000 0.412 433 Q N 1.212 120.837 119.800 -0.292 0.000 2.337 433 Q HA 0.578 4.921 4.340 0.005 0.000 0.270 433 Q C -0.855 175.237 176.000 0.154 0.000 1.043 433 Q CA -0.902 54.864 55.803 -0.062 0.000 0.794 433 Q CB 1.668 30.382 28.738 -0.040 0.000 1.281 433 Q HN 0.689 nan 8.270 nan 0.000 0.446 434 R N 2.548 122.998 120.500 -0.082 0.000 2.216 434 R HA 0.400 4.743 4.340 0.005 0.000 0.332 434 R C -1.616 174.635 176.300 -0.082 0.000 1.056 434 R CA -0.046 55.799 56.100 -0.424 0.000 0.901 434 R CB 0.912 30.758 30.300 -0.757 0.000 1.039 434 R HN 0.367 nan 8.270 nan 0.000 0.456 435 V N 6.231 126.123 119.914 -0.037 0.000 2.340 435 V HA 0.481 4.604 4.120 0.005 0.000 0.277 435 V C 1.061 177.146 176.094 -0.015 0.000 1.017 435 V CA 0.117 62.443 62.300 0.043 0.000 0.820 435 V CB 0.566 32.467 31.823 0.130 0.000 1.028 435 V HN 1.057 nan 8.190 nan 0.000 0.436 436 G N 5.329 114.076 108.800 -0.089 0.000 2.629 436 G HA2 -0.359 3.604 3.960 0.005 0.000 0.313 436 G HA3 -0.359 3.604 3.960 0.005 0.000 0.313 436 G C 0.693 175.472 174.900 -0.202 0.000 1.217 436 G CA 0.737 45.772 45.100 -0.108 0.000 0.994 436 G HN 1.018 nan 8.290 nan 0.000 0.549 437 N N 1.199 119.823 118.700 -0.127 0.000 2.313 437 N HA 0.310 5.053 4.740 0.005 0.000 0.207 437 N C 0.179 175.614 175.510 -0.125 0.000 1.141 437 N CA 0.938 53.895 53.050 -0.156 0.000 0.830 437 N CB 0.502 38.951 38.487 -0.063 0.000 1.008 437 N HN 0.517 nan 8.380 nan 0.000 0.481 438 S N -0.276 115.361 115.700 -0.105 0.000 2.568 438 S HA 0.484 4.957 4.470 0.005 0.000 0.293 438 S C -1.277 173.274 174.600 -0.083 0.000 1.089 438 S CA -0.779 57.409 58.200 -0.020 0.000 0.945 438 S CB 1.234 64.525 63.200 0.152 0.000 1.077 438 S HN 0.292 nan 8.310 nan 0.000 0.485 439 W N 1.398 122.688 121.300 -0.017 0.000 2.478 439 W HA 0.547 5.210 4.660 0.005 0.000 0.318 439 W C -1.062 175.381 176.519 -0.127 0.000 1.062 439 W CA -0.521 56.812 57.345 -0.019 0.000 1.210 439 W CB 0.772 30.200 29.460 -0.054 0.000 1.325 439 W HN 0.568 nan 8.180 nan 0.000 0.496 440 Y N 4.142 124.634 120.300 0.320 0.000 2.335 440 Y HA 0.604 5.157 4.550 0.005 0.000 0.338 440 Y C 0.004 176.001 175.900 0.162 0.000 0.977 440 Y CA -0.747 57.514 58.100 0.270 0.000 1.114 440 Y CB 0.964 39.616 38.460 0.320 0.000 1.182 440 Y HN 0.093 nan 8.280 nan 0.000 0.463 441 I N 4.788 125.521 120.570 0.272 0.000 2.619 441 I HA 0.434 4.607 4.170 0.005 0.000 0.292 441 I C -1.302 175.028 176.117 0.356 0.000 1.100 441 I CA -0.976 60.415 61.300 0.151 0.000 1.043 441 I CB 1.904 39.928 38.000 0.040 0.000 1.239 441 I HN 0.476 nan 8.210 nan 0.000 0.420 442 Y N 2.915 123.468 120.300 0.421 0.000 2.638 442 Y HA 0.507 5.060 4.550 0.005 0.000 0.335 442 Y C -1.054 174.997 175.900 0.251 0.000 1.155 442 Y CA -1.693 56.592 58.100 0.309 0.000 1.046 442 Y CB 0.615 39.242 38.460 0.278 0.000 1.303 442 Y HN 0.492 nan 8.280 nan 0.000 0.460 443 N N 1.068 120.042 118.700 0.456 0.000 2.442 443 N HA 0.066 4.809 4.740 0.005 0.000 0.265 443 N C 0.542 176.274 175.510 0.369 0.000 1.138 443 N CA 0.755 53.995 53.050 0.317 0.000 0.956 443 N CB 1.340 39.923 38.487 0.161 0.000 1.067 443 N HN 0.839 nan 8.380 nan 0.000 0.474 444 S N 2.155 118.079 115.700 0.374 0.000 2.603 444 S HA 0.105 4.578 4.470 0.005 0.000 0.220 444 S C 0.097 174.813 174.600 0.194 0.000 0.967 444 S CA -0.384 58.020 58.200 0.340 0.000 0.920 444 S CB -0.203 63.228 63.200 0.384 0.000 0.773 444 S HN 0.450 nan 8.310 nan 0.000 0.529 445 N N 2.203 120.987 118.700 0.140 0.000 2.415 445 N HA 0.469 5.212 4.740 0.005 0.000 0.246 445 N C 0.952 176.544 175.510 0.137 0.000 1.078 445 N CA 0.341 53.458 53.050 0.111 0.000 0.942 445 N CB 1.412 39.939 38.487 0.067 0.000 1.140 445 N HN 0.369 nan 8.380 nan 0.000 0.501 446 A N 2.784 125.722 122.820 0.197 0.000 1.898 446 A HA -0.089 4.234 4.320 0.005 0.000 0.216 446 A C 1.335 179.193 177.584 0.458 0.000 1.181 446 A CA 1.333 53.568 52.037 0.330 0.000 0.620 446 A CB 0.035 19.206 19.000 0.285 0.000 0.819 446 A HN 0.589 nan 8.150 nan 0.000 0.442 447 N N -1.266 117.584 118.700 0.250 0.000 2.471 447 N HA 0.215 4.958 4.740 0.005 0.000 0.270 447 N C -1.396 174.282 175.510 0.280 0.000 1.490 447 N CA -0.161 52.998 53.050 0.180 0.000 0.850 447 N CB 0.500 38.700 38.487 -0.479 0.000 1.411 447 N HN 0.122 nan 8.380 nan 0.000 0.488 448 I N 1.101 121.835 120.570 0.274 0.000 2.466 448 I HA 0.299 4.472 4.170 0.005 0.000 0.289 448 I C -0.035 175.996 176.117 -0.144 0.000 1.026 448 I CA -0.639 60.698 61.300 0.062 0.000 1.078 448 I CB 1.688 39.693 38.000 0.008 0.000 1.249 448 I HN 0.027 nan 8.210 nan 0.000 0.429 449 N N 7.032 125.358 118.700 -0.624 0.000 3.124 449 N HA 0.105 4.848 4.740 0.005 0.000 0.284 449 N C -0.857 174.417 175.510 -0.392 0.000 1.209 449 N CA 0.173 52.659 53.050 -0.940 0.000 1.149 449 N CB 0.103 37.661 38.487 -1.548 0.000 1.434 449 N HN 0.307 nan 8.380 nan 0.000 0.529 450 K N 1.495 121.768 120.400 -0.211 0.000 2.427 450 K HA 0.334 4.657 4.320 0.005 0.000 0.252 450 K C -0.702 175.866 176.600 -0.054 0.000 0.931 450 K CA -0.813 55.409 56.287 -0.109 0.000 0.793 450 K CB 1.370 33.829 32.500 -0.068 0.000 1.211 450 K HN 0.246 nan 8.250 nan 0.000 0.426 451 N N 1.596 120.276 118.700 -0.034 0.000 2.467 451 N HA 0.185 4.928 4.740 0.005 0.000 0.262 451 N C -0.452 175.074 175.510 0.025 0.000 1.234 451 N CA -0.012 53.038 53.050 0.001 0.000 0.952 451 N CB 0.707 39.196 38.487 0.004 0.000 1.158 451 N HN 0.289 nan 8.380 nan 0.000 0.463 452 Q N 0.767 120.596 119.800 0.049 0.000 2.413 452 Q HA 0.501 4.844 4.340 0.005 0.000 0.276 452 Q C -1.106 174.931 176.000 0.062 0.000 1.099 452 Q CA -0.868 54.976 55.803 0.069 0.000 0.814 452 Q CB 2.013 30.816 28.738 0.108 0.000 1.379 452 Q HN 0.384 nan 8.270 nan 0.000 0.436 453 Q N 0.372 120.208 119.800 0.060 0.000 2.377 453 Q HA 0.677 5.020 4.340 0.005 0.000 0.271 453 Q C -1.236 174.796 176.000 0.054 0.000 1.077 453 Q CA -0.777 55.052 55.803 0.043 0.000 0.820 453 Q CB 2.740 31.496 28.738 0.030 0.000 1.347 453 Q HN 0.501 nan 8.270 nan 0.000 0.444 454 V N -1.187 118.736 119.914 0.015 0.000 2.789 454 V HA 0.771 4.894 4.120 0.005 0.000 0.311 454 V C -1.019 175.050 176.094 -0.043 0.000 1.073 454 V CA -0.879 61.423 62.300 0.004 0.000 0.921 454 V CB 2.186 33.932 31.823 -0.129 0.000 1.009 454 V HN 0.825 nan 8.190 nan 0.000 0.426 455 M N 5.830 125.420 119.600 -0.016 0.000 2.085 455 M HA 0.575 5.058 4.480 0.005 0.000 0.309 455 M C -2.007 174.237 176.300 -0.094 0.000 0.947 455 M CA -0.563 54.708 55.300 -0.047 0.000 0.918 455 M CB 1.079 33.675 32.600 -0.006 0.000 1.504 455 M HN 0.840 nan 8.290 nan 0.000 0.420 456 L N 7.876 128.973 121.223 -0.210 0.000 2.277 456 L HA 0.464 4.807 4.340 0.005 0.000 0.284 456 L C -2.212 174.651 176.870 -0.012 0.000 1.028 456 L CA -1.822 52.788 54.840 -0.384 0.000 0.835 456 L CB 1.215 42.708 42.059 -0.943 0.000 1.215 456 L HN 0.416 nan 8.230 nan 0.000 0.425 457 P HA 0.082 nan 4.420 nan 0.000 0.267 457 P C -0.514 177.025 177.300 0.400 0.000 1.200 457 P CA 0.139 63.357 63.100 0.196 0.000 0.772 457 P CB 0.551 32.330 31.700 0.132 0.000 0.855 458 M N 1.994 121.749 119.600 0.259 0.000 2.598 458 M HA 0.276 4.759 4.480 0.005 0.000 0.317 458 M C 0.285 176.709 176.300 0.206 0.000 1.179 458 M CA -0.348 55.179 55.300 0.379 0.000 0.936 458 M CB 1.182 33.948 32.600 0.277 0.000 1.713 458 M HN 0.432 nan 8.290 nan 0.000 0.460 459 Y N -0.423 119.941 120.300 0.108 0.000 2.467 459 Y HA 0.134 4.687 4.550 0.005 0.000 0.250 459 Y C 1.178 177.098 175.900 0.034 0.000 1.155 459 Y CA -0.341 57.790 58.100 0.050 0.000 1.249 459 Y CB 0.682 39.145 38.460 0.004 0.000 1.146 459 Y HN 0.663 nan 8.280 nan 0.000 0.524 460 T N -3.011 111.646 114.554 0.172 0.000 2.907 460 T HA 0.169 4.522 4.350 0.005 0.000 0.290 460 T C 0.383 175.116 174.700 0.054 0.000 1.066 460 T CA -0.962 61.194 62.100 0.093 0.000 1.012 460 T CB 1.429 70.344 68.868 0.079 0.000 1.184 460 T HN 0.159 nan 8.240 nan 0.000 0.522 461 N N 0.377 119.087 118.700 0.018 0.000 2.362 461 N HA 0.037 4.780 4.740 0.005 0.000 0.204 461 N C 0.535 176.007 175.510 -0.063 0.000 1.166 461 N CA -0.130 52.911 53.050 -0.015 0.000 0.831 461 N CB -0.948 37.526 38.487 -0.021 0.000 1.008 461 N HN 0.695 nan 8.380 nan 0.000 0.472 462 N N -0.738 117.928 118.700 -0.057 0.000 2.104 462 N HA -0.115 4.628 4.740 0.005 0.000 0.190 462 N C 0.179 175.517 175.510 -0.288 0.000 1.024 462 N CA 1.439 54.396 53.050 -0.155 0.000 0.853 462 N CB 0.020 38.488 38.487 -0.032 0.000 1.008 462 N HN 0.253 nan 8.380 nan 0.000 0.424 463 T N -1.912 112.609 114.554 -0.055 0.000 2.853 463 T HA 0.203 4.556 4.350 0.005 0.000 0.311 463 T C 0.000 174.743 174.700 0.071 0.000 1.307 463 T CA -0.815 61.310 62.100 0.042 0.000 1.019 463 T CB 1.792 70.797 68.868 0.228 0.000 1.264 463 T HN -0.110 nan 8.240 nan 0.000 0.497 464 K N 0.839 121.286 120.400 0.078 0.000 2.044 464 K HA 0.166 4.489 4.320 0.005 0.000 0.204 464 K C 0.509 177.158 176.600 0.081 0.000 1.049 464 K CA 0.946 57.270 56.287 0.061 0.000 0.945 464 K CB 0.012 32.538 32.500 0.044 0.000 0.724 464 K HN 0.636 nan 8.250 nan 0.000 0.440 465 S N -0.687 115.069 115.700 0.094 0.000 2.579 465 S HA 0.498 4.971 4.470 0.005 0.000 0.272 465 S C -1.269 173.385 174.600 0.091 0.000 1.141 465 S CA -1.115 57.138 58.200 0.088 0.000 0.843 465 S CB 1.782 65.014 63.200 0.054 0.000 1.122 465 S HN 0.161 nan 8.310 nan 0.000 0.468 466 L N 1.476 122.730 121.223 0.052 0.000 2.409 466 L HA 0.762 5.105 4.340 0.005 0.000 0.272 466 L C -1.097 175.749 176.870 -0.041 0.000 0.980 466 L CA -0.109 54.750 54.840 0.032 0.000 0.826 466 L CB 2.039 44.126 42.059 0.047 0.000 1.268 466 L HN 0.873 nan 8.230 nan 0.000 0.407 467 S N 4.931 120.620 115.700 -0.019 0.000 2.537 467 S HA 0.766 5.239 4.470 0.005 0.000 0.301 467 S C -0.827 173.752 174.600 -0.035 0.000 1.092 467 S CA -0.568 57.608 58.200 -0.041 0.000 1.048 467 S CB 1.854 65.044 63.200 -0.016 0.000 1.053 467 S HN 0.513 nan 8.310 nan 0.000 0.501 468 L N 1.934 123.131 121.223 -0.043 0.000 2.408 468 L HA 0.521 4.864 4.340 0.005 0.000 0.268 468 L C -1.239 175.630 176.870 -0.001 0.000 0.986 468 L CA -0.734 54.093 54.840 -0.022 0.000 0.820 468 L CB 2.094 44.134 42.059 -0.032 0.000 1.303 468 L HN 0.504 nan 8.230 nan 0.000 0.411 469 D N 3.451 123.860 120.400 0.015 0.000 2.381 469 D HA 0.572 5.215 4.640 0.005 0.000 0.235 469 D C -1.261 175.065 176.300 0.044 0.000 1.068 469 D CA -0.062 53.954 54.000 0.027 0.000 0.832 469 D CB 1.159 41.973 40.800 0.022 0.000 1.101 469 D HN 0.245 nan 8.370 nan 0.000 0.515 470 L N 3.089 124.344 121.223 0.053 0.000 2.356 470 L HA 0.445 4.788 4.340 0.005 0.000 0.277 470 L C 0.892 177.796 176.870 0.057 0.000 0.996 470 L CA -0.898 53.984 54.840 0.070 0.000 0.822 470 L CB 1.913 44.030 42.059 0.096 0.000 1.256 470 L HN 0.389 nan 8.230 nan 0.000 0.413 471 T N 0.445 115.028 114.554 0.049 0.000 2.828 471 T HA 0.432 4.785 4.350 0.005 0.000 0.290 471 T C -2.486 172.224 174.700 0.016 0.000 1.019 471 T CA -1.743 60.373 62.100 0.027 0.000 1.031 471 T CB 0.879 69.765 68.868 0.030 0.000 1.001 471 T HN 0.194 nan 8.240 nan 0.000 0.531 472 P HA 0.120 nan 4.420 nan 0.000 0.266 472 P C -0.287 176.897 177.300 -0.194 0.000 1.193 472 P CA 0.417 63.398 63.100 -0.197 0.000 0.770 472 P CB -0.252 31.291 31.700 -0.262 0.000 0.836 473 H N -1.907 117.244 119.070 0.136 0.000 2.839 473 H HA -0.113 4.446 4.556 0.005 0.000 0.298 473 H C -0.604 174.781 175.328 0.094 0.000 1.224 473 H CA 0.371 56.474 56.048 0.092 0.000 1.144 473 H CB -2.573 27.217 29.762 0.046 0.000 1.372 473 H HN 0.289 nan 8.280 nan 0.000 0.408 474 T N 0.857 115.519 114.554 0.178 0.000 2.824 474 T HA 0.502 4.855 4.350 0.005 0.000 0.282 474 T C -0.318 174.543 174.700 0.269 0.000 0.993 474 T CA -0.832 61.358 62.100 0.149 0.000 0.967 474 T CB 1.289 70.221 68.868 0.107 0.000 0.960 474 T HN 0.376 nan 8.240 nan 0.000 0.441 475 Y N 0.780 121.194 120.300 0.191 0.000 2.562 475 Y HA 0.925 5.477 4.550 0.005 0.000 0.343 475 Y C -0.718 175.279 175.900 0.162 0.000 1.025 475 Y CA -1.738 56.502 58.100 0.234 0.000 1.082 475 Y CB 1.183 39.798 38.460 0.259 0.000 1.264 475 Y HN 0.810 nan 8.280 nan 0.000 0.478 476 A N 1.410 124.437 122.820 0.344 0.000 2.572 476 A HA 0.802 5.125 4.320 0.005 0.000 0.295 476 A C -2.102 175.559 177.584 0.128 0.000 1.072 476 A CA -0.807 51.314 52.037 0.139 0.000 0.691 476 A CB 1.640 20.666 19.000 0.043 0.000 1.291 476 A HN 0.839 nan 8.150 nan 0.000 0.404 477 V N 1.167 121.072 119.914 -0.014 0.000 2.577 477 V HA 0.562 4.685 4.120 0.005 0.000 0.303 477 V C -0.810 175.221 176.094 -0.104 0.000 1.042 477 V CA -0.555 61.612 62.300 -0.221 0.000 0.872 477 V CB 1.686 33.249 31.823 -0.434 0.000 0.998 477 V HN 0.732 nan 8.190 nan 0.000 0.423 478 V N 4.498 124.380 119.914 -0.054 0.000 2.407 478 V HA 0.478 4.601 4.120 0.005 0.000 0.291 478 V C -0.141 176.000 176.094 0.079 0.000 1.018 478 V CA -0.796 61.535 62.300 0.052 0.000 0.842 478 V CB 1.673 33.574 31.823 0.129 0.000 0.996 478 V HN 0.863 nan 8.190 nan 0.000 0.426 479 K N 3.801 124.260 120.400 0.097 0.000 2.213 479 K HA 0.470 4.793 4.320 0.005 0.000 0.270 479 K C -0.247 176.415 176.600 0.102 0.000 1.002 479 K CA -0.457 55.889 56.287 0.098 0.000 0.868 479 K CB 1.147 33.716 32.500 0.115 0.000 1.093 479 K HN 0.710 nan 8.250 nan 0.000 0.454 480 E N 3.409 123.656 120.200 0.078 0.000 2.044 480 E HA 0.103 4.456 4.350 0.005 0.000 0.282 480 E C -0.854 175.779 176.600 0.055 0.000 1.031 480 E CA -0.386 56.062 56.400 0.079 0.000 0.824 480 E CB 0.867 30.618 29.700 0.085 0.000 1.076 480 E HN 0.547 nan 8.360 nan 0.000 0.395 481 N N 3.200 121.935 118.700 0.058 0.000 2.408 481 N HA 0.084 4.827 4.740 0.005 0.000 0.260 481 N C -1.730 173.800 175.510 0.035 0.000 1.242 481 N CA -1.390 51.684 53.050 0.039 0.000 0.959 481 N CB 0.600 39.109 38.487 0.037 0.000 1.201 481 N HN 0.165 nan 8.380 nan 0.000 0.511 482 P HA -0.143 nan 4.420 nan 0.000 0.216 482 P C -0.090 177.220 177.300 0.017 0.000 1.153 482 P CA 1.464 64.576 63.100 0.020 0.000 0.858 482 P CB 0.234 31.941 31.700 0.013 0.000 0.789 483 N N -1.631 117.079 118.700 0.017 0.000 2.240 483 N HA 0.102 4.845 4.740 0.005 0.000 0.240 483 N C -0.411 175.111 175.510 0.020 0.000 1.277 483 N CA -0.007 53.049 53.050 0.010 0.000 0.873 483 N CB 0.364 38.853 38.487 0.004 0.000 1.222 483 N HN 0.339 nan 8.380 nan 0.000 0.507 484 N N -0.693 118.028 118.700 0.036 0.000 2.591 484 N HA 0.366 5.109 4.740 0.005 0.000 0.263 484 N C -1.627 173.929 175.510 0.076 0.000 1.308 484 N CA -0.665 52.418 53.050 0.055 0.000 0.837 484 N CB 1.064 39.579 38.487 0.047 0.000 1.548 484 N HN -0.179 nan 8.380 nan 0.000 0.493 485 L N 0.527 121.804 121.223 0.090 0.000 2.307 485 L HA 0.435 4.778 4.340 0.005 0.000 0.284 485 L C -0.626 176.288 176.870 0.074 0.000 1.023 485 L CA -0.903 53.992 54.840 0.092 0.000 0.810 485 L CB 1.181 43.301 42.059 0.101 0.000 1.231 485 L HN 0.718 nan 8.230 nan 0.000 0.423 486 H N 3.542 122.623 119.070 0.018 0.000 2.488 486 H HA 0.583 5.142 4.556 0.005 0.000 0.322 486 H C -0.933 174.389 175.328 -0.010 0.000 1.078 486 H CA -0.227 55.819 56.048 -0.005 0.000 1.260 486 H CB 0.996 30.755 29.762 -0.006 0.000 1.425 486 H HN 0.404 nan 8.280 nan 0.000 0.471 487 I N 6.118 126.330 120.570 -0.597 0.000 2.436 487 I HA 0.168 4.341 4.170 0.005 0.000 0.289 487 I C -1.194 174.693 176.117 -0.383 0.000 1.010 487 I CA -1.028 60.077 61.300 -0.325 0.000 1.098 487 I CB 1.723 39.594 38.000 -0.216 0.000 1.266 487 I HN 0.388 nan 8.210 nan 0.000 0.434 488 L N 8.288 129.417 121.223 -0.156 0.000 2.313 488 L HA 0.625 4.968 4.340 0.005 0.000 0.283 488 L C -1.256 175.526 176.870 -0.146 0.000 1.013 488 L CA -0.160 54.612 54.840 -0.112 0.000 0.816 488 L CB 1.179 43.239 42.059 0.002 0.000 1.236 488 L HN 0.438 nan 8.230 nan 0.000 0.419 489 L N 5.211 126.305 121.223 -0.214 0.000 2.346 489 L HA 0.634 4.977 4.340 0.005 0.000 0.276 489 L C -0.520 176.186 176.870 -0.273 0.000 1.006 489 L CA -0.619 54.085 54.840 -0.227 0.000 0.817 489 L CB 1.821 43.719 42.059 -0.268 0.000 1.272 489 L HN 0.631 nan 8.230 nan 0.000 0.421 490 N N 2.112 120.566 118.700 -0.410 0.000 2.503 490 N HA 0.195 4.938 4.740 0.005 0.000 0.287 490 N C -1.129 174.235 175.510 -0.242 0.000 1.096 490 N CA -0.347 52.478 53.050 -0.375 0.000 0.936 490 N CB 1.666 39.786 38.487 -0.612 0.000 1.570 490 N HN 0.725 nan 8.380 nan 0.000 0.504 491 N N 2.856 121.532 118.700 -0.040 0.000 2.299 491 N HA 0.013 4.756 4.740 0.005 0.000 0.246 491 N C -0.681 174.846 175.510 0.027 0.000 1.254 491 N CA -0.332 52.691 53.050 -0.045 0.000 0.879 491 N CB -0.541 37.806 38.487 -0.233 0.000 1.214 491 N HN 0.373 nan 8.380 nan 0.000 0.510 492 Y N 2.589 122.868 120.300 -0.036 0.000 2.729 492 Y HA 0.121 4.674 4.550 0.005 0.000 0.331 492 Y C 0.209 176.117 175.900 0.014 0.000 1.208 492 Y CA 0.256 58.349 58.100 -0.012 0.000 1.521 492 Y CB 0.290 38.737 38.460 -0.021 0.000 1.233 492 Y HN 0.205 nan 8.280 nan 0.000 0.539 493 R N 4.651 124.846 120.500 -0.508 0.000 2.518 493 R HA 0.243 4.586 4.340 0.005 0.000 0.287 493 R C -1.012 175.020 176.300 -0.447 0.000 1.135 493 R CA -0.375 55.486 56.100 -0.399 0.000 0.967 493 R CB 0.763 30.956 30.300 -0.177 0.000 1.212 493 R HN 0.781 nan 8.270 nan 0.000 0.422 494 T N 0.115 114.416 114.554 -0.421 0.000 2.898 494 T HA 0.074 4.427 4.350 0.005 0.000 0.301 494 T C 0.230 174.878 174.700 -0.086 0.000 1.049 494 T CA -0.612 61.383 62.100 -0.175 0.000 1.095 494 T CB 1.145 70.053 68.868 0.066 0.000 0.976 494 T HN 0.469 nan 8.240 nan 0.000 0.539 495 D N 1.169 121.561 120.400 -0.015 0.000 2.358 495 D HA 0.130 4.773 4.640 0.005 0.000 0.258 495 D C 0.682 176.993 176.300 0.018 0.000 1.223 495 D CA -0.459 53.544 54.000 0.006 0.000 0.886 495 D CB 0.710 41.535 40.800 0.041 0.000 1.120 495 D HN 0.368 nan 8.370 nan 0.000 0.482 496 K N 2.603 123.001 120.400 -0.003 0.000 2.458 496 K HA 0.041 4.364 4.320 0.005 0.000 0.194 496 K C 1.458 178.136 176.600 0.130 0.000 1.024 496 K CA 0.080 56.379 56.287 0.020 0.000 1.108 496 K CB -0.068 32.449 32.500 0.029 0.000 0.846 496 K HN 0.408 nan 8.250 nan 0.000 0.518 497 T N 1.368 115.988 114.554 0.109 0.000 2.708 497 T HA -0.153 4.200 4.350 0.005 0.000 0.266 497 T C 1.965 176.725 174.700 0.100 0.000 1.037 497 T CA 1.641 63.813 62.100 0.120 0.000 1.146 497 T CB -0.077 68.837 68.868 0.077 0.000 0.865 497 T HN 0.343 nan 8.240 nan 0.000 0.435 498 A N 1.473 124.349 122.820 0.095 0.000 1.908 498 A HA -0.106 4.217 4.320 0.005 0.000 0.218 498 A C 2.326 179.873 177.584 -0.061 0.000 1.181 498 A CA 1.969 54.070 52.037 0.107 0.000 0.627 498 A CB -0.762 18.382 19.000 0.240 0.000 0.818 498 A HN 0.531 nan 8.150 nan 0.000 0.445 499 M N -1.804 117.684 119.600 -0.187 0.000 2.117 499 M HA -0.179 4.305 4.480 0.005 0.000 0.262 499 M C 1.913 177.761 176.300 -0.754 0.000 1.065 499 M CA 1.820 56.657 55.300 -0.771 0.000 1.114 499 M CB -0.215 31.948 32.600 -0.728 0.000 1.361 499 M HN 0.591 nan 8.290 nan 0.000 0.408 500 W N -0.001 121.095 121.300 -0.340 0.000 2.525 500 W HA -0.004 4.660 4.660 0.006 0.000 0.259 500 W C 2.254 178.658 176.519 -0.192 0.000 1.253 500 W CA 0.852 58.040 57.345 -0.262 0.000 1.262 500 W CB -0.201 29.157 29.460 -0.171 0.000 1.122 500 W HN 0.342 nan 8.180 nan 0.000 0.607 501 A N -0.364 122.453 122.820 -0.005 0.000 2.218 501 A HA 0.154 4.477 4.320 0.005 0.000 0.209 501 A C 0.798 178.355 177.584 -0.045 0.000 1.168 501 A CA 0.033 52.074 52.037 0.006 0.000 0.804 501 A CB -0.562 18.453 19.000 0.024 0.000 0.834 501 A HN 0.061 nan 8.150 nan 0.000 0.482 502 L N 1.215 122.336 121.223 -0.169 0.000 2.456 502 L HA 0.113 4.456 4.340 0.005 0.000 0.272 502 L C 0.454 177.336 176.870 0.020 0.000 1.189 502 L CA -0.382 54.374 54.840 -0.141 0.000 0.846 502 L CB 0.671 42.508 42.059 -0.371 0.000 1.111 502 L HN 0.115 nan 8.230 nan 0.000 0.475 503 S N 0.911 116.635 115.700 0.040 0.000 2.603 503 S HA 0.700 5.173 4.470 0.005 0.000 0.268 503 S C 0.394 175.017 174.600 0.039 0.000 1.317 503 S CA 0.100 58.328 58.200 0.046 0.000 1.012 503 S CB 1.490 64.697 63.200 0.011 0.000 0.926 503 S HN 0.997 nan 8.310 nan 0.000 0.539 504 G N 1.562 110.324 108.800 -0.063 0.000 2.357 504 G HA2 0.014 3.977 3.960 0.005 0.000 0.643 504 G HA3 0.014 3.977 3.960 0.005 0.000 0.643 504 G C -1.351 173.302 174.900 -0.411 0.000 1.358 504 G CA -1.054 43.852 45.100 -0.325 0.000 0.986 504 G HN 0.644 nan 8.290 nan 0.000 0.620 505 N N -0.315 118.071 118.700 -0.524 0.000 2.439 505 N HA 0.653 5.396 4.740 0.005 0.000 0.249 505 N C -0.230 174.953 175.510 -0.545 0.000 1.003 505 N CA -0.885 51.953 53.050 -0.354 0.000 0.942 505 N CB 0.228 38.596 38.487 -0.198 0.000 1.115 505 N HN 0.358 nan 8.380 nan 0.000 0.505 506 F N 0.468 120.372 119.950 -0.077 0.000 2.791 506 F HA 0.313 4.843 4.527 0.005 0.000 0.308 506 F C 0.194 175.958 175.800 -0.062 0.000 1.138 506 F CA -0.777 57.154 58.000 -0.115 0.000 1.294 506 F CB 0.126 38.985 39.000 -0.235 0.000 0.975 506 F HN 0.234 nan 8.300 nan 0.000 0.512 507 D N 0.674 121.135 120.400 0.102 0.000 2.443 507 D HA 0.146 4.789 4.640 0.005 0.000 0.239 507 D C 1.404 177.772 176.300 0.113 0.000 1.136 507 D CA 0.307 54.386 54.000 0.131 0.000 0.879 507 D CB 1.295 42.154 40.800 0.100 0.000 1.195 507 D HN 0.248 nan 8.370 nan 0.000 0.443 508 A N 1.855 124.770 122.820 0.159 0.000 2.125 508 A HA -0.154 4.169 4.320 0.005 0.000 0.219 508 A C 1.953 179.546 177.584 0.015 0.000 1.156 508 A CA 1.510 53.589 52.037 0.069 0.000 0.671 508 A CB -0.539 18.403 19.000 -0.097 0.000 0.794 508 A HN 0.530 nan 8.150 nan 0.000 0.459 509 S N -0.647 115.084 115.700 0.051 0.000 2.547 509 S HA -0.040 4.433 4.470 0.005 0.000 0.235 509 S C 1.171 175.779 174.600 0.013 0.000 0.980 509 S CA 0.952 59.167 58.200 0.024 0.000 0.941 509 S CB -0.097 63.128 63.200 0.041 0.000 0.763 509 S HN 0.433 nan 8.310 nan 0.000 0.532 510 K N 1.672 122.083 120.400 0.019 0.000 2.397 510 K HA 0.345 4.668 4.320 0.005 0.000 0.202 510 K C 0.006 176.618 176.600 0.020 0.000 1.022 510 K CA -0.071 56.232 56.287 0.027 0.000 1.141 510 K CB 0.259 32.777 32.500 0.029 0.000 0.857 510 K HN 0.276 nan 8.250 nan 0.000 0.514 511 S N 0.860 116.518 115.700 -0.069 0.000 2.558 511 S HA -0.058 4.415 4.470 0.005 0.000 0.293 511 S C 0.147 174.517 174.600 -0.383 0.000 1.292 511 S CA 0.146 58.154 58.200 -0.320 0.000 1.063 511 S CB -0.159 62.712 63.200 -0.547 0.000 0.831 511 S HN 0.527 nan 8.310 nan 0.000 0.499 512 W N -0.224 121.063 121.300 -0.022 0.000 2.869 512 W HA -0.253 4.409 4.660 0.004 0.000 0.285 512 W C 0.330 176.698 176.519 -0.252 0.000 1.098 512 W CA 0.160 57.215 57.345 -0.483 0.000 0.571 512 W CB -1.874 27.243 29.460 -0.572 0.000 2.131 512 W HN 0.458 nan 8.180 nan 0.000 1.367 513 K N 0.415 120.965 120.400 0.250 0.000 2.331 513 K HA 0.323 4.646 4.320 0.005 0.000 0.238 513 K C 1.220 178.029 176.600 0.347 0.000 1.058 513 K CA -0.674 55.759 56.287 0.243 0.000 0.871 513 K CB 0.944 33.517 32.500 0.121 0.000 1.292 513 K HN -0.228 nan 8.250 nan 0.000 0.470 514 K N 1.391 121.924 120.400 0.221 0.000 2.209 514 K HA -0.178 4.145 4.320 0.005 0.000 0.204 514 K C 0.881 177.544 176.600 0.105 0.000 1.048 514 K CA 1.931 58.315 56.287 0.163 0.000 0.940 514 K CB 0.150 32.709 32.500 0.099 0.000 0.729 514 K HN 0.499 nan 8.250 nan 0.000 0.451 515 E N 1.141 121.386 120.200 0.076 0.000 2.106 515 E HA -0.142 4.211 4.350 0.005 0.000 0.192 515 E C 1.916 178.579 176.600 0.104 0.000 0.984 515 E CA 1.329 57.738 56.400 0.014 0.000 0.806 515 E CB -0.047 29.615 29.700 -0.064 0.000 0.750 515 E HN 0.541 nan 8.360 nan 0.000 0.458 516 E N 0.494 120.802 120.200 0.180 0.000 2.077 516 E HA -0.178 4.175 4.350 0.005 0.000 0.193 516 E C 1.874 178.605 176.600 0.217 0.000 0.989 516 E CA 0.821 57.379 56.400 0.263 0.000 0.800 516 E CB -0.067 29.855 29.700 0.369 0.000 0.746 516 E HN 0.216 nan 8.360 nan 0.000 0.452 517 L N 0.703 121.976 121.223 0.084 0.000 2.079 517 L HA -0.220 4.123 4.340 0.005 0.000 0.210 517 L C 2.446 179.344 176.870 0.046 0.000 1.081 517 L CA 1.556 56.350 54.840 -0.077 0.000 0.752 517 L CB -0.496 41.437 42.059 -0.211 0.000 0.896 517 L HN 0.217 nan 8.230 nan 0.000 0.433 518 E N -0.019 120.232 120.200 0.083 0.000 2.058 518 E HA -0.272 4.081 4.350 0.005 0.000 0.194 518 E C 2.104 178.831 176.600 0.211 0.000 0.997 518 E CA 1.200 57.670 56.400 0.118 0.000 0.801 518 E CB -0.214 29.525 29.700 0.065 0.000 0.746 518 E HN 0.243 nan 8.360 nan 0.000 0.450 519 L N 1.025 122.397 121.223 0.249 0.000 2.046 519 L HA -0.124 4.219 4.340 0.005 0.000 0.208 519 L C 2.184 179.170 176.870 0.192 0.000 1.077 519 L CA 2.042 57.004 54.840 0.204 0.000 0.747 519 L CB -0.701 41.412 42.059 0.090 0.000 0.896 519 L HN 0.050 nan 8.230 nan 0.000 0.432 520 A N -0.551 122.375 122.820 0.177 0.000 1.933 520 A HA -0.191 4.132 4.320 0.005 0.000 0.218 520 A C 2.047 179.696 177.584 0.109 0.000 1.175 520 A CA 1.714 53.836 52.037 0.141 0.000 0.628 520 A CB -0.705 18.420 19.000 0.209 0.000 0.814 520 A HN 0.603 nan 8.150 nan 0.000 0.444 521 N N -1.340 117.428 118.700 0.113 0.000 2.142 521 N HA -0.174 4.569 4.740 0.005 0.000 0.186 521 N C 1.421 176.997 175.510 0.109 0.000 1.023 521 N CA 1.412 54.511 53.050 0.082 0.000 0.852 521 N CB -0.614 37.916 38.487 0.071 0.000 0.998 521 N HN 0.780 nan 8.380 nan 0.000 0.424 522 W N 2.023 123.328 121.300 0.008 0.000 2.335 522 W HA -0.018 4.645 4.660 0.005 0.000 0.311 522 W C 2.006 178.525 176.519 -0.001 0.000 1.213 522 W CA 1.115 58.460 57.345 -0.001 0.000 1.274 522 W CB -0.411 29.042 29.460 -0.011 0.000 1.148 522 W HN -0.060 nan 8.180 nan 0.000 0.498 523 I N 0.708 121.419 120.570 0.235 0.000 2.208 523 I HA -0.401 3.772 4.170 0.005 0.000 0.245 523 I C 2.702 178.782 176.117 -0.062 0.000 1.097 523 I CA 2.004 63.384 61.300 0.132 0.000 1.363 523 I CB -0.850 37.288 38.000 0.229 0.000 1.051 523 I HN 0.085 nan 8.210 nan 0.000 0.413 524 S N 0.136 115.796 115.700 -0.066 0.000 2.447 524 S HA -0.084 4.389 4.470 0.005 0.000 0.233 524 S C 1.758 176.259 174.600 -0.165 0.000 1.006 524 S CA 0.684 58.817 58.200 -0.111 0.000 0.957 524 S CB -0.086 63.065 63.200 -0.081 0.000 0.773 524 S HN 0.328 nan 8.310 nan 0.000 0.507 525 K N 0.701 120.962 120.400 -0.231 0.000 2.354 525 K HA 0.339 4.662 4.320 0.005 0.000 0.194 525 K C 0.748 177.118 176.600 -0.383 0.000 1.038 525 K CA 0.114 56.245 56.287 -0.260 0.000 1.052 525 K CB 0.044 32.413 32.500 -0.218 0.000 0.861 525 K HN 0.487 nan 8.250 nan 0.000 0.535 526 N N -0.526 117.818 118.700 -0.593 0.000 3.420 526 N HA -0.057 4.686 4.740 0.005 0.000 0.211 526 N C 1.513 176.783 175.510 -0.400 0.000 1.201 526 N CA -0.017 52.617 53.050 -0.694 0.000 1.134 526 N CB -0.335 37.212 38.487 -1.566 0.000 1.366 526 N HN -0.086 nan 8.380 nan 0.000 0.606 527 Y N 2.856 122.823 120.300 -0.555 0.000 2.102 527 Y HA -0.141 4.412 4.550 0.005 0.000 0.280 527 Y C 2.231 178.060 175.900 -0.119 0.000 1.178 527 Y CA 1.707 59.692 58.100 -0.192 0.000 1.146 527 Y CB -0.606 37.831 38.460 -0.038 0.000 0.968 527 Y HN 0.016 nan 8.280 nan 0.000 0.504 528 S N -0.624 114.888 115.700 -0.314 0.000 2.496 528 S HA 0.061 4.534 4.470 0.005 0.000 0.224 528 S C 1.817 176.264 174.600 -0.254 0.000 0.996 528 S CA 1.133 59.099 58.200 -0.391 0.000 0.927 528 S CB 0.024 63.054 63.200 -0.282 0.000 0.774 528 S HN 0.469 nan 8.310 nan 0.000 0.524 529 I N 0.513 120.963 120.570 -0.199 0.000 3.883 529 I HA 0.168 4.341 4.170 0.005 0.000 0.305 529 I C -0.154 175.902 176.117 -0.101 0.000 1.247 529 I CA 0.496 61.711 61.300 -0.141 0.000 1.350 529 I CB 0.347 38.268 38.000 -0.132 0.000 1.194 529 I HN 0.052 nan 8.210 nan 0.000 0.441 530 N N 1.268 119.907 118.700 -0.101 0.000 2.679 530 N HA 0.200 4.943 4.740 0.005 0.000 0.302 530 N C -2.582 172.927 175.510 -0.002 0.000 1.941 530 N CA -1.075 51.948 53.050 -0.045 0.000 0.875 530 N CB 0.708 39.161 38.487 -0.056 0.000 1.278 530 N HN 0.013 nan 8.380 nan 0.000 0.490 531 P HA -0.014 nan 4.420 nan 0.000 0.268 531 P C -0.138 177.246 177.300 0.140 0.000 1.204 531 P CA 0.014 63.181 63.100 0.111 0.000 0.768 531 P CB 1.202 32.962 31.700 0.100 0.000 0.842 532 V N 3.834 123.838 119.914 0.149 0.000 2.222 532 V HA 0.068 4.191 4.120 0.005 0.000 0.253 532 V C 0.656 176.822 176.094 0.119 0.000 1.210 532 V CA 0.286 62.657 62.300 0.119 0.000 1.079 532 V CB -0.605 31.279 31.823 0.101 0.000 1.265 532 V HN 0.629 nan 8.190 nan 0.000 0.494 533 D N 0.817 121.327 120.400 0.184 0.000 2.650 533 D HA 0.075 4.718 4.640 0.005 0.000 0.265 533 D C 0.495 177.022 176.300 0.378 0.000 1.339 533 D CA -0.360 53.785 54.000 0.242 0.000 0.816 533 D CB -0.346 40.635 40.800 0.300 0.000 1.091 533 D HN 0.418 nan 8.370 nan 0.000 0.483 534 N N 0.151 118.973 118.700 0.203 0.000 2.280 534 N HA 0.029 4.772 4.740 0.005 0.000 0.192 534 N C -0.559 174.900 175.510 -0.086 0.000 1.109 534 N CA -0.184 52.897 53.050 0.052 0.000 0.855 534 N CB 0.528 38.974 38.487 -0.068 0.000 0.974 534 N HN 0.116 nan 8.380 nan 0.000 0.482 535 D N 1.090 121.531 120.400 0.068 0.000 2.336 535 D HA 0.058 4.701 4.640 0.005 0.000 0.249 535 D C -0.324 176.148 176.300 0.287 0.000 1.213 535 D CA 0.259 54.296 54.000 0.062 0.000 0.870 535 D CB 0.624 41.466 40.800 0.070 0.000 1.076 535 D HN -0.027 nan 8.370 nan 0.000 0.483 536 F N 1.745 121.721 119.950 0.043 0.000 2.377 536 F HA 0.434 4.963 4.527 0.005 0.000 0.328 536 F C 1.265 177.084 175.800 0.030 0.000 1.094 536 F CA -0.763 57.268 58.000 0.051 0.000 1.093 536 F CB 0.839 39.886 39.000 0.079 0.000 1.214 536 F HN -0.031 nan 8.300 nan 0.000 0.518 537 R N 0.051 120.659 120.500 0.180 0.000 2.795 537 R HA 0.574 4.917 4.340 0.005 0.000 0.275 537 R C -1.109 175.241 176.300 0.084 0.000 0.981 537 R CA -0.894 55.256 56.100 0.083 0.000 0.917 537 R CB 2.215 32.524 30.300 0.015 0.000 1.202 537 R HN 0.494 nan 8.270 nan 0.000 0.469 538 T N 1.421 116.037 114.554 0.103 0.000 2.767 538 T HA 0.304 4.657 4.350 0.005 0.000 0.284 538 T C -0.364 174.419 174.700 0.139 0.000 0.973 538 T CA -0.239 61.947 62.100 0.143 0.000 0.996 538 T CB 1.443 70.375 68.868 0.108 0.000 0.927 538 T HN 0.366 nan 8.240 nan 0.000 0.456 539 T N 3.424 118.099 114.554 0.201 0.000 2.770 539 T HA 0.457 4.810 4.350 0.005 0.000 0.283 539 T C -0.038 174.708 174.700 0.076 0.000 0.988 539 T CA -0.573 61.618 62.100 0.153 0.000 0.957 539 T CB 1.001 70.007 68.868 0.231 0.000 0.930 539 T HN 0.480 nan 8.240 nan 0.000 0.443 540 T N 4.988 119.569 114.554 0.045 0.000 2.758 540 T HA 0.480 4.833 4.350 0.005 0.000 0.285 540 T C -0.700 174.000 174.700 -0.001 0.000 0.981 540 T CA -0.682 61.428 62.100 0.016 0.000 0.965 540 T CB 0.725 69.600 68.868 0.012 0.000 0.927 540 T HN 0.282 nan 8.240 nan 0.000 0.448 541 L N 4.081 125.293 121.223 -0.017 0.000 2.325 541 L HA 0.593 4.936 4.340 0.005 0.000 0.281 541 L C -0.816 176.047 176.870 -0.011 0.000 1.004 541 L CA -0.340 54.493 54.840 -0.012 0.000 0.823 541 L CB 1.463 43.514 42.059 -0.013 0.000 1.236 541 L HN 0.633 nan 8.230 nan 0.000 0.415 542 T N 6.383 120.945 114.554 0.013 0.000 2.809 542 T HA 0.514 4.867 4.350 0.005 0.000 0.284 542 T C -0.163 174.593 174.700 0.093 0.000 0.992 542 T CA -0.369 61.751 62.100 0.033 0.000 0.957 542 T CB 1.486 70.361 68.868 0.011 0.000 0.942 542 T HN 0.424 nan 8.240 nan 0.000 0.439 543 L N 3.440 124.768 121.223 0.175 0.000 2.276 543 L HA 0.511 4.854 4.340 0.005 0.000 0.286 543 L C 0.327 177.338 176.870 0.236 0.000 1.024 543 L CA -0.771 54.211 54.840 0.238 0.000 0.826 543 L CB 1.190 43.448 42.059 0.332 0.000 1.211 543 L HN 0.408 nan 8.230 nan 0.000 0.422 544 K N 3.073 123.576 120.400 0.172 0.000 2.234 544 K HA 0.466 4.789 4.320 0.005 0.000 0.277 544 K C 0.583 177.276 176.600 0.155 0.000 1.038 544 K CA 0.019 56.386 56.287 0.132 0.000 0.888 544 K CB 1.122 33.668 32.500 0.076 0.000 1.091 544 K HN 0.774 nan 8.250 nan 0.000 0.467 545 G N 3.607 112.514 108.800 0.179 0.000 2.291 545 G HA2 -0.223 3.740 3.960 0.005 0.000 0.271 545 G HA3 -0.223 3.740 3.960 0.005 0.000 0.271 545 G C -0.217 174.798 174.900 0.192 0.000 1.099 545 G CA 0.011 45.201 45.100 0.149 0.000 0.919 545 G HN 0.830 nan 8.290 nan 0.000 0.496 550 K N 2.919 122.713 120.400 -1.010 0.000 2.395 550 K HA 0.456 4.779 4.320 0.005 0.000 0.283 550 K C -2.197 173.916 176.600 -0.812 0.000 1.068 550 K CA -0.490 54.818 56.287 -1.633 0.000 1.039 550 K CB -1.154 30.521 32.500 -1.374 0.000 0.924 550 K HN 0.698 nan 8.250 nan 0.000 0.468 551 P HA -0.038 nan 4.420 nan 0.000 0.264 551 P C -0.476 176.580 177.300 -0.408 0.000 1.179 551 P CA 0.077 62.825 63.100 -0.587 0.000 0.763 551 P CB 0.586 31.713 31.700 -0.954 0.000 0.806 552 Q N 2.973 122.614 119.800 -0.264 0.000 2.509 552 Q HA 0.273 4.617 4.340 0.005 0.000 0.236 552 Q C 0.291 176.201 176.000 -0.151 0.000 1.073 552 Q CA -0.472 55.231 55.803 -0.167 0.000 0.867 552 Q CB 0.430 29.102 28.738 -0.110 0.000 1.181 552 Q HN 0.530 nan 8.270 nan 0.000 0.526 553 I N -0.618 119.856 120.570 -0.160 0.000 2.823 553 I HA 0.351 4.524 4.170 0.005 0.000 0.290 553 I C 0.037 176.099 176.117 -0.091 0.000 1.091 553 I CA -0.493 60.717 61.300 -0.149 0.000 1.365 553 I CB 0.856 38.753 38.000 -0.171 0.000 1.427 553 I HN 0.132 nan 8.210 nan 0.000 0.583 554 N N 5.541 124.186 118.700 -0.091 0.000 2.446 554 N HA 0.513 5.256 4.740 0.005 0.000 0.265 554 N C -1.531 173.919 175.510 -0.099 0.000 0.975 554 N CA -0.531 52.481 53.050 -0.063 0.000 0.928 554 N CB 1.491 39.956 38.487 -0.036 0.000 1.160 554 N HN 0.830 nan 8.380 nan 0.000 0.495 555 I N 2.072 122.583 120.570 -0.098 0.000 2.608 555 I HA 0.576 4.749 4.170 0.005 0.000 0.295 555 I C -0.630 175.441 176.117 -0.076 0.000 1.049 555 I CA -0.252 60.949 61.300 -0.165 0.000 1.063 555 I CB 1.501 39.310 38.000 -0.319 0.000 1.248 555 I HN 0.669 nan 8.210 nan 0.000 0.424 556 S N 4.635 120.243 115.700 -0.153 0.000 2.705 556 S HA 1.042 5.515 4.470 0.005 0.000 0.280 556 S C -0.546 173.815 174.600 -0.398 0.000 1.174 556 S CA -0.186 57.955 58.200 -0.099 0.000 0.823 556 S CB 1.859 65.038 63.200 -0.034 0.000 1.162 556 S HN 1.203 nan 8.310 nan 0.000 0.487 557 G N -0.140 108.488 108.800 -0.286 0.000 2.321 557 G HA2 0.418 4.381 3.960 0.005 0.000 0.296 557 G HA3 0.418 4.381 3.960 0.005 0.000 0.296 557 G C -2.277 172.606 174.900 -0.028 0.000 1.287 557 G CA -0.830 44.035 45.100 -0.392 0.000 0.846 557 G HN 0.681 nan 8.290 nan 0.000 0.508 558 D N 1.210 121.605 120.400 -0.009 0.000 2.487 558 D HA 0.172 4.815 4.640 0.005 0.000 0.243 558 D C 0.760 177.220 176.300 0.266 0.000 1.154 558 D CA 0.431 54.476 54.000 0.076 0.000 0.876 558 D CB 1.214 42.002 40.800 -0.020 0.000 1.161 558 D HN 0.516 nan 8.370 nan 0.000 0.478 559 K N 2.104 122.625 120.400 0.201 0.000 2.511 559 K HA -0.132 4.191 4.320 0.005 0.000 0.280 559 K C 0.216 177.000 176.600 0.308 0.000 1.008 559 K CA 0.295 56.713 56.287 0.219 0.000 1.050 559 K CB -0.015 32.565 32.500 0.133 0.000 0.889 559 K HN 0.477 nan 8.250 nan 0.000 0.484 560 N N 1.908 120.718 118.700 0.184 0.000 2.778 560 N HA -0.219 4.524 4.740 0.005 0.000 0.249 560 N C -0.589 174.950 175.510 0.050 0.000 1.069 560 N CA 0.779 53.889 53.050 0.100 0.000 0.831 560 N CB -0.801 37.724 38.487 0.063 0.000 1.142 560 N HN 0.625 nan 8.380 nan 0.000 0.573 561 H N -1.331 117.865 119.070 0.210 0.000 2.510 561 H HA 0.191 4.750 4.556 0.005 0.000 0.266 561 H C -0.773 174.398 175.328 -0.261 0.000 1.146 561 H CA 0.120 56.227 56.048 0.097 0.000 0.993 561 H CB 0.185 30.037 29.762 0.149 0.000 1.727 561 H HN 0.458 nan 8.280 nan 0.000 0.590 562 Y N -1.158 118.992 120.300 -0.250 0.000 2.565 562 Y HA 0.477 5.029 4.550 0.005 0.000 0.330 562 Y C -0.980 174.941 175.900 0.036 0.000 1.150 562 Y CA -1.110 56.830 58.100 -0.267 0.000 1.055 562 Y CB 1.074 39.468 38.460 -0.110 0.000 1.337 562 Y HN -0.018 nan 8.280 nan 0.000 0.457 563 T N 0.050 114.667 114.554 0.105 0.000 2.865 563 T HA 0.828 5.181 4.350 0.005 0.000 0.294 563 T C -1.496 173.368 174.700 0.272 0.000 1.119 563 T CA -0.735 61.421 62.100 0.093 0.000 1.007 563 T CB 2.278 71.201 68.868 0.092 0.000 1.225 563 T HN 1.380 nan 8.240 nan 0.000 0.515 564 Y N -1.728 118.614 120.300 0.070 0.000 2.592 564 Y HA 0.737 5.290 4.550 0.005 0.000 0.334 564 Y C -0.733 175.189 175.900 0.037 0.000 1.136 564 Y CA -1.040 57.101 58.100 0.068 0.000 1.042 564 Y CB 1.141 39.654 38.460 0.088 0.000 1.325 564 Y HN 1.016 nan 8.280 nan 0.000 0.457 565 T N -0.612 113.999 114.554 0.095 0.000 2.887 565 T HA 0.727 5.080 4.350 0.005 0.000 0.288 565 T C -0.963 173.801 174.700 0.107 0.000 1.021 565 T CA -0.728 61.386 62.100 0.024 0.000 1.000 565 T CB 2.186 71.053 68.868 -0.003 0.000 1.034 565 T HN 0.803 nan 8.240 nan 0.000 0.467 566 E N 1.483 121.733 120.200 0.083 0.000 2.263 566 E HA 0.569 4.922 4.350 0.005 0.000 0.264 566 E C -0.861 175.728 176.600 -0.018 0.000 0.923 566 E CA -1.132 55.278 56.400 0.016 0.000 0.802 566 E CB 1.515 31.317 29.700 0.170 0.000 1.228 566 E HN 0.608 nan 8.360 nan 0.000 0.417 567 N N 1.695 120.333 118.700 -0.103 0.000 2.425 567 N HA 0.172 4.915 4.740 0.005 0.000 0.289 567 N C -2.107 173.473 175.510 0.117 0.000 1.074 567 N CA -0.572 52.477 53.050 -0.002 0.000 0.905 567 N CB 1.514 39.970 38.487 -0.052 0.000 1.586 567 N HN 0.613 nan 8.380 nan 0.000 0.490 568 W N 4.194 125.496 121.300 0.003 0.000 2.683 568 W HA 0.354 5.017 4.660 0.005 0.000 0.329 568 W C -1.401 175.127 176.519 0.015 0.000 1.037 568 W CA -0.525 56.855 57.345 0.059 0.000 1.232 568 W CB 1.465 30.989 29.460 0.106 0.000 1.390 568 W HN 0.413 nan 8.180 nan 0.000 0.465 569 D N 5.100 125.068 120.400 -0.721 0.000 2.460 569 D HA 0.010 4.653 4.640 0.005 0.000 0.232 569 D C 1.326 176.937 176.300 -1.149 0.000 1.079 569 D CA 0.021 53.621 54.000 -0.666 0.000 0.864 569 D CB 1.220 41.795 40.800 -0.375 0.000 1.048 569 D HN 0.533 nan 8.370 nan 0.000 0.523 570 E N 3.153 122.826 120.200 -0.879 0.000 2.204 570 E HA -0.189 4.164 4.350 0.005 0.000 0.194 570 E C 0.702 177.042 176.600 -0.433 0.000 0.989 570 E CA 0.807 56.838 56.400 -0.615 0.000 0.824 570 E CB -0.189 29.498 29.700 -0.022 0.000 0.756 570 E HN 0.411 nan 8.360 nan 0.000 0.477 571 N N 0.579 119.114 118.700 -0.276 0.000 2.216 571 N HA -0.079 4.664 4.740 0.005 0.000 0.183 571 N C 1.582 177.060 175.510 -0.054 0.000 1.017 571 N CA 2.196 55.180 53.050 -0.110 0.000 0.861 571 N CB 0.087 38.529 38.487 -0.076 0.000 0.986 571 N HN 0.422 nan 8.380 nan 0.000 0.428 572 T N -4.112 110.350 114.554 -0.154 0.000 3.060 572 T HA 0.112 4.465 4.350 0.005 0.000 0.249 572 T C -0.096 174.584 174.700 -0.033 0.000 1.079 572 T CA -0.087 61.971 62.100 -0.071 0.000 1.013 572 T CB -0.190 68.617 68.868 -0.102 0.000 0.975 572 T HN 0.200 nan 8.240 nan 0.000 0.518 573 H N -0.288 118.553 119.070 -0.382 0.000 2.791 573 H HA -0.090 4.469 4.556 0.005 0.000 0.302 573 H C -0.627 174.506 175.328 -0.326 0.000 1.198 573 H CA 0.506 56.297 56.048 -0.427 0.000 1.145 573 H CB -2.351 27.438 29.762 0.044 0.000 1.385 573 H HN 0.356 nan 8.280 nan 0.000 0.409 574 V N 1.104 120.774 119.914 -0.406 0.000 2.370 574 V HA 0.236 4.359 4.120 0.005 0.000 0.279 574 V C -0.030 176.067 176.094 0.005 0.000 1.029 574 V CA -0.597 61.642 62.300 -0.101 0.000 0.870 574 V CB 0.939 32.714 31.823 -0.080 0.000 0.984 574 V HN 0.338 nan 8.190 nan 0.000 0.451 575 Y N 3.943 124.361 120.300 0.196 0.000 2.335 575 Y HA 0.624 5.177 4.550 0.005 0.000 0.338 575 Y C 0.164 176.145 175.900 0.135 0.000 0.977 575 Y CA -0.310 57.978 58.100 0.314 0.000 1.114 575 Y CB 1.705 40.371 38.460 0.343 0.000 1.182 575 Y HN 0.638 nan 8.280 nan 0.000 0.463 576 T N 8.211 122.481 114.554 -0.473 0.000 2.792 576 T HA 0.451 4.804 4.350 0.005 0.000 0.280 576 T C -1.080 173.241 174.700 -0.632 0.000 0.990 576 T CA -0.527 61.331 62.100 -0.403 0.000 0.960 576 T CB 0.991 69.750 68.868 -0.183 0.000 0.939 576 T HN 0.679 nan 8.240 nan 0.000 0.439 577 I N 2.635 122.958 120.570 -0.411 0.000 2.406 577 I HA 0.436 4.609 4.170 0.005 0.000 0.290 577 I C -0.618 175.463 176.117 -0.061 0.000 0.999 577 I CA -0.366 60.809 61.300 -0.208 0.000 1.124 577 I CB 1.326 39.275 38.000 -0.086 0.000 1.289 577 I HN 0.505 nan 8.210 nan 0.000 0.441 578 T N 6.972 121.531 114.554 0.008 0.000 2.770 578 T HA 0.392 4.745 4.350 0.005 0.000 0.297 578 T C -0.428 174.340 174.700 0.113 0.000 0.997 578 T CA -0.342 61.786 62.100 0.046 0.000 0.949 578 T CB 0.983 69.874 68.868 0.037 0.000 0.941 578 T HN 0.272 nan 8.240 nan 0.000 0.457 579 V N 4.976 124.949 119.914 0.099 0.000 2.370 579 V HA 0.362 4.485 4.120 0.005 0.000 0.283 579 V C -0.083 176.143 176.094 0.220 0.000 1.023 579 V CA -1.122 61.252 62.300 0.122 0.000 0.857 579 V CB 1.064 32.831 31.823 -0.093 0.000 0.985 579 V HN 0.832 nan 8.190 nan 0.000 0.443 580 N N 5.255 124.102 118.700 0.246 0.000 2.437 580 N HA 0.618 5.361 4.740 0.005 0.000 0.259 580 N C -0.671 174.928 175.510 0.148 0.000 0.983 580 N CA -0.665 52.551 53.050 0.276 0.000 0.937 580 N CB 0.841 39.518 38.487 0.317 0.000 1.122 580 N HN 0.905 nan 8.380 nan 0.000 0.499 581 H N 0.016 118.994 119.070 -0.152 0.000 3.037 581 H HA 0.460 5.019 4.556 0.005 0.000 0.355 581 H C -1.651 173.540 175.328 -0.230 0.000 1.263 581 H CA -1.088 54.708 56.048 -0.420 0.000 1.129 581 H CB 1.396 31.056 29.762 -0.170 0.000 1.861 581 H HN 0.356 nan 8.280 nan 0.000 0.546 582 N N 0.410 118.989 118.700 -0.201 0.000 2.648 582 N HA 0.465 5.208 4.740 0.005 0.000 0.261 582 N C -0.236 175.443 175.510 0.282 0.000 1.138 582 N CA 0.835 53.941 53.050 0.093 0.000 0.804 582 N CB 0.912 39.595 38.487 0.327 0.000 1.237 582 N HN 1.262 nan 8.380 nan 0.000 0.532 583 G N 1.440 110.380 108.800 0.233 0.000 2.278 583 G HA2 0.002 3.965 3.960 0.005 0.000 0.265 583 G HA3 0.002 3.965 3.960 0.005 0.000 0.265 583 G C -1.278 173.697 174.900 0.124 0.000 1.329 583 G CA -0.822 44.397 45.100 0.199 0.000 1.017 583 G HN 0.451 nan 8.290 nan 0.000 0.472 584 M N 0.586 120.172 119.600 -0.023 0.000 2.216 584 M HA 0.664 5.147 4.480 0.005 0.000 0.356 584 M C -0.795 175.373 176.300 -0.221 0.000 1.205 584 M CA -0.532 54.703 55.300 -0.107 0.000 1.122 584 M CB 1.224 33.748 32.600 -0.126 0.000 1.571 584 M HN 0.526 nan 8.290 nan 0.000 0.464 585 V N 4.426 124.145 119.914 -0.325 0.000 2.760 585 V HA 0.483 4.606 4.120 0.005 0.000 0.309 585 V C -0.997 174.870 176.094 -0.378 0.000 1.077 585 V CA -0.746 61.246 62.300 -0.514 0.000 0.910 585 V CB 2.242 33.653 31.823 -0.686 0.000 1.008 585 V HN 0.871 nan 8.190 nan 0.000 0.424 586 E N 4.271 124.259 120.200 -0.354 0.000 2.266 586 E HA 0.787 5.140 4.350 0.005 0.000 0.268 586 E C -1.334 175.076 176.600 -0.316 0.000 0.879 586 E CA -0.736 55.501 56.400 -0.272 0.000 0.762 586 E CB 2.663 32.310 29.700 -0.090 0.000 1.199 586 E HN 0.599 nan 8.360 nan 0.000 0.422 587 M N 1.006 120.353 119.600 -0.422 0.000 2.550 587 M HA 0.390 4.873 4.480 0.005 0.000 0.292 587 M C -0.717 175.356 176.300 -0.378 0.000 1.221 587 M CA -0.855 54.244 55.300 -0.336 0.000 0.873 587 M CB 2.546 34.977 32.600 -0.282 0.000 1.727 587 M HN 0.277 nan 8.290 nan 0.000 0.459 588 S N 2.119 117.718 115.700 -0.168 0.000 2.519 588 S HA 0.848 5.321 4.470 0.005 0.000 0.309 588 S C -1.051 173.496 174.600 -0.089 0.000 1.100 588 S CA -0.569 57.592 58.200 -0.065 0.000 1.059 588 S CB 0.674 63.904 63.200 0.049 0.000 1.008 588 S HN 0.645 nan 8.310 nan 0.000 0.478 589 I N 0.000 120.527 120.570 -0.071 0.000 2.984 589 I HA 0.000 4.173 4.170 0.005 0.000 0.288 589 I CA 0.000 61.237 61.300 -0.104 0.000 1.566 589 I CB 0.000 37.899 38.000 -0.168 0.000 1.214 589 I HN 0.000 nan 8.210 nan 0.000 0.494