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 3dja_1_B DATA FIRST_RESID 33 DATA SEQUENCE SLVCKNALQD LSFLEHLLQV KYAPKTWKEQ YLGWDLVQSS VSAQQKLRTQ DATA SEQUENCE ENPSTSFCQQ VLADFIGGLN DFHAGVTFFA IESAYLPYTV QKSSDGRFYF DATA SEQUENCE VDIXTFSSEI RVGDELLEVD GAPVQDVLAT LYGSNHKGTA AEESAALRTL DATA SEQUENCE FSRXASLGHK VPSGRTTLKI RRPFGTTREV RVKWRYVPEG VGDLATIAPS DATA SEQUENCE IRAPQLQXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XGYNIGSTDG FLPVIGPVIW ESEGLFRAYI SSVTDGDGKS HKVGFLRIPT DATA SEQUENCE YSWQDXEDFD PSGPPPWEEF AKIIQVFSSN TEALIIDQTN NPGGSVLYLY DATA SEQUENCE ALLSXLTDRP LELPKHRXIL TQDEVVDALD WLTLLENVDT NVESRLALGD DATA SEQUENCE NXEGYTVDLQ VAEYLKSFGR QVLNCWSKGD IELSTPIPLF GFEKIHPHPR DATA SEQUENCE VQYSKPICVL INEQDFSCAD FFPVVLKDND RALIVGTRTA GAGGFVFNVQ DATA SEQUENCE FPNRTGIKTC SLTGSLAVRE HGAFIENIGV EPHIDLPFTA NDIRYKGYSE DATA SEQUENCE YLDKVKKLVC QLINNDGTII L 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 33 S HA 0.000 nan 4.470 nan 0.000 0.327 33 S C 0.000 174.610 174.600 0.017 0.000 1.055 33 S CA 0.000 58.207 58.200 0.011 0.000 1.107 33 S CB 0.000 63.207 63.200 0.012 0.000 0.593 34 L N 5.528 126.760 121.223 0.016 0.000 1.970 34 L HA 0.072 4.772 4.340 0.600 0.000 0.212 34 L C 2.224 179.111 176.870 0.028 0.000 1.071 34 L CA 2.490 57.341 54.840 0.018 0.000 0.751 34 L CB -0.817 41.250 42.059 0.013 0.000 0.889 34 L HN 0.697 nan 8.230 nan 0.000 0.432 35 V N -0.759 119.174 119.914 0.032 0.000 2.392 35 V HA -0.373 4.107 4.120 0.600 0.000 0.249 35 V C 2.824 178.952 176.094 0.058 0.000 1.059 35 V CA 1.830 64.158 62.300 0.046 0.000 1.051 35 V CB -0.845 31.010 31.823 0.053 0.000 0.658 35 V HN 0.852 nan 8.190 nan 0.000 0.455 36 C N 0.158 119.490 119.300 0.055 0.000 2.429 36 C HA -0.154 4.666 4.460 0.600 0.000 0.277 36 C C 2.785 177.805 174.990 0.049 0.000 1.262 36 C CA 1.311 60.366 59.018 0.061 0.000 1.733 36 C CB -0.980 26.789 27.740 0.049 0.000 2.010 36 C HN 0.570 nan 8.230 nan 0.000 0.483 37 K N 0.513 120.936 120.400 0.038 0.000 2.001 37 K HA -0.100 4.580 4.320 0.600 0.000 0.208 37 K C 2.010 178.636 176.600 0.042 0.000 1.048 37 K CA 1.642 57.949 56.287 0.033 0.000 0.932 37 K CB -0.406 32.109 32.500 0.025 0.000 0.715 37 K HN 0.545 nan 8.250 nan 0.000 0.437 38 N N 1.114 119.841 118.700 0.046 0.000 2.069 38 N HA -0.168 4.932 4.740 0.600 0.000 0.191 38 N C 1.887 177.444 175.510 0.078 0.000 1.031 38 N CA 1.446 54.532 53.050 0.059 0.000 0.852 38 N CB -0.276 38.244 38.487 0.055 0.000 1.018 38 N HN 0.186 nan 8.380 nan 0.000 0.423 39 A N 1.477 124.342 122.820 0.074 0.000 1.917 39 A HA -0.116 4.564 4.320 0.600 0.000 0.219 39 A C 2.386 180.008 177.584 0.062 0.000 1.182 39 A CA 1.128 53.211 52.037 0.077 0.000 0.633 39 A CB -0.762 18.278 19.000 0.068 0.000 0.819 39 A HN 0.241 nan 8.150 nan 0.000 0.448 40 L N -1.221 120.030 121.223 0.047 0.000 2.217 40 L HA -0.143 4.557 4.340 0.600 0.000 0.211 40 L C 2.881 179.775 176.870 0.040 0.000 1.107 40 L CA 0.846 55.701 54.840 0.026 0.000 0.783 40 L CB -0.342 41.729 42.059 0.019 0.000 0.919 40 L HN 0.408 nan 8.230 nan 0.000 0.442 41 Q N 0.259 120.096 119.800 0.063 0.000 1.994 41 Q HA -0.183 4.517 4.340 0.600 0.000 0.198 41 Q C 1.756 177.836 176.000 0.133 0.000 0.976 41 Q CA 1.603 57.454 55.803 0.079 0.000 0.828 41 Q CB -0.158 28.622 28.738 0.071 0.000 0.894 41 Q HN 0.467 nan 8.270 nan 0.000 0.432 42 D N 0.651 121.157 120.400 0.177 0.000 2.218 42 D HA -0.149 4.851 4.640 0.600 0.000 0.204 42 D C 1.948 178.399 176.300 0.251 0.000 0.976 42 D CA 0.441 54.618 54.000 0.294 0.000 0.853 42 D CB -0.078 40.928 40.800 0.344 0.000 0.939 42 D HN 0.219 nan 8.370 nan 0.000 0.481 43 L N 1.079 122.376 121.223 0.124 0.000 2.109 43 L HA -0.155 4.545 4.340 0.600 0.000 0.207 43 L C 2.326 179.197 176.870 0.001 0.000 1.086 43 L CA 1.320 56.164 54.840 0.006 0.000 0.760 43 L CB -0.209 41.784 42.059 -0.109 0.000 0.910 43 L HN 0.021 nan 8.230 nan 0.000 0.437 44 S N -0.891 114.838 115.700 0.049 0.000 2.447 44 S HA -0.218 4.612 4.470 0.600 0.000 0.233 44 S C 1.851 176.536 174.600 0.142 0.000 1.006 44 S CA 0.801 59.038 58.200 0.062 0.000 0.957 44 S CB -0.669 62.565 63.200 0.056 0.000 0.773 44 S HN 0.507 nan 8.310 nan 0.000 0.507 45 F N 2.252 122.209 119.950 0.012 0.000 2.149 45 F HA 0.301 5.188 4.527 0.600 0.000 0.294 45 F C 1.901 177.721 175.800 0.033 0.000 1.095 45 F CA 0.659 58.649 58.000 -0.017 0.000 1.276 45 F CB -0.496 38.405 39.000 -0.165 0.000 1.023 45 F HN 0.124 nan 8.300 nan 0.000 0.480 46 L N 0.188 121.425 121.223 0.022 0.000 2.079 46 L HA -0.243 4.457 4.340 0.600 0.000 0.210 46 L C 2.490 179.402 176.870 0.070 0.000 1.081 46 L CA 2.021 56.869 54.840 0.013 0.000 0.752 46 L CB -0.860 41.340 42.059 0.234 0.000 0.896 46 L HN 0.278 nan 8.230 nan 0.000 0.433 47 E N -0.508 119.775 120.200 0.137 0.000 2.077 47 E HA -0.291 4.419 4.350 0.600 0.000 0.193 47 E C 2.231 178.891 176.600 0.100 0.000 0.989 47 E CA 1.177 57.691 56.400 0.190 0.000 0.800 47 E CB -0.112 29.651 29.700 0.105 0.000 0.746 47 E HN 0.514 nan 8.360 nan 0.000 0.452 48 H N 0.682 119.715 119.070 -0.063 0.000 2.353 48 H HA -0.119 4.797 4.556 0.600 0.000 0.300 48 H C 2.286 177.540 175.328 -0.123 0.000 1.090 48 H CA 1.516 57.513 56.048 -0.086 0.000 1.327 48 H CB -0.015 29.683 29.762 -0.106 0.000 1.383 48 H HN 0.220 nan 8.280 nan 0.000 0.508 49 L N 0.619 121.655 121.223 -0.312 0.000 2.013 49 L HA -0.248 4.452 4.340 0.600 0.000 0.212 49 L C 2.871 179.681 176.870 -0.100 0.000 1.073 49 L CA 0.958 55.635 54.840 -0.272 0.000 0.753 49 L CB -0.527 41.374 42.059 -0.263 0.000 0.890 49 L HN 0.308 nan 8.230 nan 0.000 0.432 50 L N -0.655 120.542 121.223 -0.043 0.000 2.263 50 L HA -0.247 4.453 4.340 0.600 0.000 0.216 50 L C 2.435 179.361 176.870 0.093 0.000 1.111 50 L CA 1.220 56.082 54.840 0.037 0.000 0.773 50 L CB -0.418 41.673 42.059 0.054 0.000 0.906 50 L HN 0.457 nan 8.230 nan 0.000 0.439 51 Q N -1.381 118.412 119.800 -0.012 0.000 2.384 51 Q HA 0.021 4.721 4.340 0.600 0.000 0.207 51 Q C 1.779 177.743 176.000 -0.060 0.000 0.904 51 Q CA 0.497 56.293 55.803 -0.010 0.000 0.933 51 Q CB 0.849 29.571 28.738 -0.027 0.000 1.077 51 Q HN 0.416 nan 8.270 nan 0.000 0.522 52 V N -0.517 119.317 119.914 -0.132 0.000 3.484 52 V HA 0.111 4.591 4.120 0.600 0.000 0.252 52 V C 1.136 177.221 176.094 -0.014 0.000 1.282 52 V CA 0.508 62.745 62.300 -0.105 0.000 1.104 52 V CB 0.610 32.293 31.823 -0.232 0.000 0.868 52 V HN -0.049 nan 8.190 nan 0.000 0.457 53 K N -0.508 119.919 120.400 0.045 0.000 2.536 53 K HA 0.293 4.974 4.320 0.600 0.000 0.203 53 K C -0.884 175.894 176.600 0.297 0.000 1.063 53 K CA -0.247 56.122 56.287 0.136 0.000 1.063 53 K CB 0.785 33.365 32.500 0.133 0.000 0.843 53 K HN 0.409 nan 8.250 nan 0.000 0.521 54 Y N 1.048 121.391 120.300 0.072 0.000 2.593 54 Y HA 0.334 5.244 4.550 0.600 0.000 0.331 54 Y C 1.150 177.049 175.900 -0.002 0.000 0.986 54 Y CA -0.742 57.373 58.100 0.026 0.000 1.262 54 Y CB 0.709 39.151 38.460 -0.029 0.000 1.098 54 Y HN 0.121 nan 8.280 nan 0.000 0.506 55 A N 6.815 129.441 122.820 -0.323 0.000 1.883 55 A HA -0.083 4.597 4.320 0.600 0.000 0.217 55 A C -0.521 176.867 177.584 -0.327 0.000 1.186 55 A CA 1.376 53.252 52.037 -0.268 0.000 0.624 55 A CB -1.531 17.309 19.000 -0.267 0.000 0.822 55 A HN 0.668 nan 8.150 nan 0.000 0.444 56 P HA -0.095 nan 4.420 nan 0.000 0.239 56 P C 1.007 178.283 177.300 -0.041 0.000 1.184 56 P CA 1.059 63.932 63.100 -0.378 0.000 0.760 56 P CB -0.115 31.294 31.700 -0.486 0.000 0.884 57 K N 1.044 121.498 120.400 0.089 0.000 2.000 57 K HA -0.173 4.507 4.320 0.600 0.000 0.218 57 K C 1.747 178.480 176.600 0.222 0.000 1.053 57 K CA 2.748 59.218 56.287 0.304 0.000 0.946 57 K CB -0.937 31.776 32.500 0.356 0.000 0.723 57 K HN 0.022 nan 8.250 nan 0.000 0.446 58 T N 0.473 115.121 114.554 0.156 0.000 2.778 58 T HA -0.215 4.495 4.350 0.600 0.000 0.269 58 T C 1.280 176.063 174.700 0.139 0.000 1.050 58 T CA 1.443 63.625 62.100 0.136 0.000 1.137 58 T CB -0.427 68.500 68.868 0.098 0.000 0.860 58 T HN 0.519 nan 8.240 nan 0.000 0.468 59 W N 2.323 123.573 121.300 -0.083 0.000 2.413 59 W HA -0.071 4.949 4.660 0.599 0.000 0.315 59 W C 1.500 178.021 176.519 0.004 0.000 1.186 59 W CA 0.625 57.889 57.345 -0.135 0.000 1.326 59 W CB -0.181 29.064 29.460 -0.358 0.000 1.153 59 W HN 0.026 nan 8.180 nan 0.000 0.489 60 K N 1.153 121.503 120.400 -0.083 0.000 2.286 60 K HA -0.188 4.492 4.320 0.600 0.000 0.203 60 K C 1.599 178.192 176.600 -0.011 0.000 1.045 60 K CA 1.700 57.891 56.287 -0.161 0.000 0.935 60 K CB -0.490 31.881 32.500 -0.215 0.000 0.737 60 K HN 0.504 nan 8.250 nan 0.000 0.460 61 E N 0.793 121.058 120.200 0.108 0.000 2.028 61 E HA -0.125 4.585 4.350 0.600 0.000 0.190 61 E C 2.174 178.779 176.600 0.008 0.000 0.984 61 E CA 0.720 57.219 56.400 0.166 0.000 0.800 61 E CB 0.006 29.814 29.700 0.180 0.000 0.758 61 E HN 0.358 nan 8.360 nan 0.000 0.448 62 Q N -0.170 119.589 119.800 -0.068 0.000 2.123 62 Q HA -0.160 4.540 4.340 0.600 0.000 0.199 62 Q C 2.015 177.894 176.000 -0.202 0.000 0.966 62 Q CA 1.147 56.887 55.803 -0.105 0.000 0.845 62 Q CB -0.161 28.538 28.738 -0.064 0.000 0.907 62 Q HN 0.343 nan 8.270 nan 0.000 0.439 63 Y N 0.783 120.721 120.300 -0.603 0.000 2.206 63 Y HA -0.009 4.901 4.550 0.599 0.000 0.292 63 Y C 1.540 177.231 175.900 -0.348 0.000 1.123 63 Y CA 1.032 58.731 58.100 -0.669 0.000 1.142 63 Y CB 0.140 37.763 38.460 -1.396 0.000 1.006 63 Y HN -0.070 nan 8.280 nan 0.000 0.518 64 L N -0.338 120.686 121.223 -0.332 0.000 2.667 64 L HA 0.319 5.019 4.340 0.600 0.000 0.232 64 L C 1.555 178.376 176.870 -0.081 0.000 1.138 64 L CA 0.409 55.094 54.840 -0.259 0.000 0.921 64 L CB -0.303 41.688 42.059 -0.114 0.000 1.180 64 L HN 0.420 nan 8.230 nan 0.000 0.487 65 G N 0.291 109.050 108.800 -0.068 0.000 2.269 65 G HA2 -0.332 3.988 3.960 0.600 0.000 0.277 65 G HA3 -0.332 3.988 3.960 0.600 0.000 0.277 65 G C 0.111 175.051 174.900 0.066 0.000 1.008 65 G CA 0.327 45.419 45.100 -0.013 0.000 0.774 65 G HN 0.521 nan 8.290 nan 0.000 0.511 66 W N 0.514 121.757 121.300 -0.094 0.000 2.137 66 W HA 0.502 5.522 4.660 0.601 0.000 0.344 66 W C 0.098 176.591 176.519 -0.044 0.000 1.286 66 W CA 0.432 57.736 57.345 -0.068 0.000 1.240 66 W CB 0.697 30.112 29.460 -0.075 0.000 1.141 66 W HN 0.181 nan 8.180 nan 0.000 0.579 67 D N 4.207 124.096 120.400 -0.852 0.000 2.936 67 D HA 0.104 5.104 4.640 0.600 0.000 0.238 67 D C 0.132 175.608 176.300 -1.373 0.000 1.248 67 D CA -0.646 52.828 54.000 -0.876 0.000 0.903 67 D CB 1.488 42.046 40.800 -0.403 0.000 1.544 67 D HN 0.286 nan 8.370 nan 0.000 0.543 68 L N 4.299 124.759 121.223 -1.272 0.000 1.950 68 L HA -0.007 4.693 4.340 0.600 0.000 0.210 68 L C 1.818 178.497 176.870 -0.318 0.000 1.079 68 L CA 1.598 55.954 54.840 -0.807 0.000 0.754 68 L CB -0.711 41.146 42.059 -0.338 0.000 0.889 68 L HN 0.521 nan 8.230 nan 0.000 0.433 69 V N 0.553 120.338 119.914 -0.215 0.000 2.428 69 V HA -0.369 4.111 4.120 0.600 0.000 0.255 69 V C 2.636 178.660 176.094 -0.117 0.000 1.080 69 V CA 2.230 64.461 62.300 -0.116 0.000 1.083 69 V CB -1.062 30.705 31.823 -0.093 0.000 0.665 69 V HN 0.716 nan 8.190 nan 0.000 0.461 70 Q N -0.255 119.436 119.800 -0.182 0.000 2.089 70 Q HA -0.129 4.571 4.340 0.600 0.000 0.195 70 Q C 2.446 178.392 176.000 -0.090 0.000 0.963 70 Q CA 1.859 57.579 55.803 -0.137 0.000 0.834 70 Q CB -0.079 28.559 28.738 -0.168 0.000 0.906 70 Q HN 0.633 nan 8.270 nan 0.000 0.452 71 S N 1.095 116.718 115.700 -0.128 0.000 2.370 71 S HA -0.170 4.660 4.470 0.600 0.000 0.226 71 S C 2.086 176.832 174.600 0.243 0.000 1.033 71 S CA 1.571 59.825 58.200 0.090 0.000 1.011 71 S CB -0.349 62.928 63.200 0.129 0.000 0.852 71 S HN 0.631 nan 8.310 nan 0.000 0.457 72 S N 1.445 117.248 115.700 0.171 0.000 2.345 72 S HA -0.074 4.756 4.470 0.600 0.000 0.220 72 S C 1.930 176.462 174.600 -0.113 0.000 1.031 72 S CA 1.335 59.469 58.200 -0.111 0.000 0.996 72 S CB -0.771 62.364 63.200 -0.108 0.000 0.882 72 S HN 0.259 nan 8.310 nan 0.000 0.445 73 V N 1.958 121.838 119.914 -0.056 0.000 2.380 73 V HA -0.168 4.312 4.120 0.600 0.000 0.251 73 V C 3.014 179.092 176.094 -0.027 0.000 1.063 73 V CA 2.132 64.406 62.300 -0.044 0.000 1.055 73 V CB -1.386 30.416 31.823 -0.034 0.000 0.657 73 V HN 0.721 nan 8.190 nan 0.000 0.455 74 S N -0.310 115.387 115.700 -0.005 0.000 2.359 74 S HA -0.210 4.620 4.470 0.600 0.000 0.224 74 S C 2.111 176.722 174.600 0.019 0.000 1.035 74 S CA 1.758 59.969 58.200 0.019 0.000 1.018 74 S CB -0.321 62.907 63.200 0.046 0.000 0.876 74 S HN 0.641 nan 8.310 nan 0.000 0.448 75 A N 0.799 123.616 122.820 -0.005 0.000 1.930 75 A HA -0.070 4.610 4.320 0.600 0.000 0.217 75 A C 2.125 179.684 177.584 -0.043 0.000 1.175 75 A CA 1.399 53.416 52.037 -0.033 0.000 0.627 75 A CB -0.727 18.201 19.000 -0.120 0.000 0.815 75 A HN 0.707 nan 8.150 nan 0.000 0.443 76 Q N -0.649 119.110 119.800 -0.069 0.000 2.077 76 Q HA -0.246 4.454 4.340 0.600 0.000 0.206 76 Q C 2.325 178.327 176.000 0.003 0.000 0.989 76 Q CA 1.649 57.427 55.803 -0.043 0.000 0.853 76 Q CB -0.271 28.437 28.738 -0.050 0.000 0.907 76 Q HN 0.626 nan 8.270 nan 0.000 0.418 77 Q N 0.948 120.753 119.800 0.009 0.000 2.050 77 Q HA -0.136 4.564 4.340 0.600 0.000 0.202 77 Q C 1.872 177.910 176.000 0.063 0.000 0.980 77 Q CA 1.296 57.115 55.803 0.028 0.000 0.840 77 Q CB -0.260 28.491 28.738 0.022 0.000 0.898 77 Q HN 0.366 nan 8.270 nan 0.000 0.424 78 K N 0.324 120.774 120.400 0.082 0.000 2.360 78 K HA -0.094 4.586 4.320 0.600 0.000 0.201 78 K C 2.063 178.825 176.600 0.271 0.000 1.046 78 K CA 0.658 57.043 56.287 0.164 0.000 0.940 78 K CB -0.004 32.579 32.500 0.137 0.000 0.748 78 K HN 0.188 nan 8.250 nan 0.000 0.465 79 L N -0.353 120.976 121.223 0.177 0.000 2.269 79 L HA -0.005 4.695 4.340 0.600 0.000 0.200 79 L C 2.352 179.300 176.870 0.130 0.000 1.069 79 L CA 0.406 55.376 54.840 0.217 0.000 0.804 79 L CB -0.177 41.953 42.059 0.119 0.000 0.987 79 L HN 0.045 nan 8.230 nan 0.000 0.468 80 R N -0.167 120.376 120.500 0.072 0.000 2.070 80 R HA -0.101 4.599 4.340 0.600 0.000 0.233 80 R C 2.085 178.398 176.300 0.021 0.000 1.137 80 R CA 1.858 57.980 56.100 0.037 0.000 0.945 80 R CB -0.980 29.333 30.300 0.023 0.000 0.845 80 R HN 0.246 nan 8.270 nan 0.000 0.430 81 T N 1.493 116.062 114.554 0.026 0.000 2.918 81 T HA -0.109 4.601 4.350 0.600 0.000 0.271 81 T C 0.887 175.567 174.700 -0.033 0.000 1.104 81 T CA 0.994 63.096 62.100 0.004 0.000 1.114 81 T CB -0.083 68.796 68.868 0.019 0.000 0.855 81 T HN 0.162 nan 8.240 nan 0.000 0.518 82 Q N 1.152 120.921 119.800 -0.051 0.000 2.293 82 Q HA 0.207 4.907 4.340 0.600 0.000 0.251 82 Q C 1.013 176.934 176.000 -0.132 0.000 0.930 82 Q CA 0.070 55.767 55.803 -0.176 0.000 0.893 82 Q CB 1.133 29.652 28.738 -0.365 0.000 1.215 82 Q HN 0.534 nan 8.270 nan 0.000 0.425 83 E N 1.997 122.107 120.200 -0.150 0.000 1.977 83 E HA -0.137 4.573 4.350 0.600 0.000 0.201 83 E C 0.384 176.932 176.600 -0.087 0.000 0.976 83 E CA 0.599 56.939 56.400 -0.099 0.000 0.868 83 E CB 0.062 29.706 29.700 -0.094 0.000 0.816 83 E HN 0.517 nan 8.360 nan 0.000 0.522 84 N N 1.818 120.461 118.700 -0.095 0.000 3.091 84 N HA 0.150 5.250 4.740 0.600 0.000 0.255 84 N C -2.511 172.952 175.510 -0.078 0.000 1.204 84 N CA -1.467 51.545 53.050 -0.064 0.000 0.990 84 N CB 0.579 39.038 38.487 -0.046 0.000 1.260 84 N HN 0.014 nan 8.380 nan 0.000 0.502 85 P HA -0.010 nan 4.420 nan 0.000 0.265 85 P C -0.313 177.026 177.300 0.065 0.000 1.193 85 P CA 0.025 63.108 63.100 -0.028 0.000 0.765 85 P CB 1.026 32.795 31.700 0.115 0.000 0.823 86 S N 1.128 116.898 115.700 0.116 0.000 2.672 86 S HA 0.212 5.042 4.470 0.600 0.000 0.276 86 S C 1.373 176.040 174.600 0.111 0.000 1.207 86 S CA -0.432 57.825 58.200 0.096 0.000 1.002 86 S CB 0.537 63.784 63.200 0.079 0.000 0.998 86 S HN 0.449 nan 8.310 nan 0.000 0.542 87 T N 2.308 116.894 114.554 0.054 0.000 2.720 87 T HA -0.134 4.576 4.350 0.600 0.000 0.268 87 T C 2.112 176.793 174.700 -0.031 0.000 1.037 87 T CA 2.083 64.196 62.100 0.023 0.000 1.144 87 T CB -0.828 68.048 68.868 0.014 0.000 0.864 87 T HN 0.791 nan 8.240 nan 0.000 0.444 88 S N 1.981 117.664 115.700 -0.028 0.000 2.351 88 S HA -0.159 4.671 4.470 0.600 0.000 0.220 88 S C 1.723 176.271 174.600 -0.088 0.000 1.035 88 S CA 1.285 59.432 58.200 -0.088 0.000 1.031 88 S CB -1.041 62.142 63.200 -0.029 0.000 0.928 88 S HN 0.511 nan 8.310 nan 0.000 0.433 89 F N 2.191 122.094 119.950 -0.078 0.000 2.147 89 F HA -0.239 4.648 4.527 0.600 0.000 0.301 89 F C 2.338 178.105 175.800 -0.056 0.000 1.084 89 F CA 0.854 58.820 58.000 -0.056 0.000 1.268 89 F CB -0.901 38.080 39.000 -0.032 0.000 1.009 89 F HN 0.244 nan 8.300 nan 0.000 0.486 90 C N 0.472 119.646 119.300 -0.209 0.000 2.462 90 C HA -0.165 4.655 4.460 0.600 0.000 0.278 90 C C 2.700 177.539 174.990 -0.252 0.000 1.253 90 C CA 1.121 59.998 59.018 -0.236 0.000 1.713 90 C CB -1.287 26.443 27.740 -0.018 0.000 2.049 90 C HN 0.547 nan 8.230 nan 0.000 0.477 91 Q N 0.598 120.215 119.800 -0.304 0.000 2.133 91 Q HA -0.313 4.387 4.340 0.600 0.000 0.208 91 Q C 2.190 177.955 176.000 -0.392 0.000 0.991 91 Q CA 1.896 57.351 55.803 -0.580 0.000 0.867 91 Q CB -0.369 27.577 28.738 -1.321 0.000 0.911 91 Q HN 0.743 nan 8.270 nan 0.000 0.417 92 Q N -0.080 119.498 119.800 -0.370 0.000 2.124 92 Q HA -0.137 4.563 4.340 0.600 0.000 0.202 92 Q C 2.238 178.127 176.000 -0.185 0.000 0.977 92 Q CA 1.538 57.194 55.803 -0.244 0.000 0.850 92 Q CB -0.091 28.500 28.738 -0.245 0.000 0.901 92 Q HN 0.234 nan 8.270 nan 0.000 0.429 93 V N 1.025 120.760 119.914 -0.298 0.000 2.358 93 V HA -0.232 4.248 4.120 0.600 0.000 0.246 93 V C 2.120 178.225 176.094 0.018 0.000 1.047 93 V CA 1.478 63.663 62.300 -0.193 0.000 1.035 93 V CB -0.482 31.161 31.823 -0.300 0.000 0.658 93 V HN 0.326 nan 8.190 nan 0.000 0.452 94 L N 0.114 121.379 121.223 0.070 0.000 2.109 94 L HA -0.062 4.638 4.340 0.600 0.000 0.207 94 L C 2.759 179.790 176.870 0.268 0.000 1.086 94 L CA 1.292 56.272 54.840 0.234 0.000 0.760 94 L CB -0.833 41.401 42.059 0.292 0.000 0.910 94 L HN 0.331 nan 8.230 nan 0.000 0.437 95 A N 0.267 123.227 122.820 0.233 0.000 1.883 95 A HA -0.238 4.442 4.320 0.600 0.000 0.217 95 A C 1.934 179.587 177.584 0.113 0.000 1.186 95 A CA 2.098 54.251 52.037 0.192 0.000 0.624 95 A CB -0.526 18.562 19.000 0.148 0.000 0.822 95 A HN 0.377 nan 8.150 nan 0.000 0.444 96 D N -1.294 119.167 120.400 0.101 0.000 2.183 96 D HA -0.089 4.911 4.640 0.600 0.000 0.203 96 D C 1.575 177.956 176.300 0.135 0.000 0.969 96 D CA 0.961 55.017 54.000 0.094 0.000 0.842 96 D CB -0.398 40.446 40.800 0.074 0.000 0.957 96 D HN 0.473 nan 8.370 nan 0.000 0.484 97 F N 1.504 121.476 119.950 0.036 0.000 2.134 97 F HA -0.160 4.727 4.527 0.600 0.000 0.299 97 F C 1.885 177.718 175.800 0.054 0.000 1.097 97 F CA 0.957 58.991 58.000 0.057 0.000 1.264 97 F CB -0.167 38.864 39.000 0.053 0.000 1.001 97 F HN -0.197 nan 8.300 nan 0.000 0.479 98 I N 0.734 121.208 120.570 -0.161 0.000 2.333 98 I HA -0.004 4.526 4.170 0.600 0.000 0.246 98 I C 2.873 178.836 176.117 -0.256 0.000 1.106 98 I CA 1.369 62.475 61.300 -0.324 0.000 1.411 98 I CB -1.626 36.276 38.000 -0.164 0.000 1.082 98 I HN 0.201 nan 8.210 nan 0.000 0.420 99 G N 0.236 108.966 108.800 -0.117 0.000 2.532 99 G HA2 -0.230 4.090 3.960 0.600 0.000 0.222 99 G HA3 -0.230 4.090 3.960 0.600 0.000 0.222 99 G C 1.684 176.515 174.900 -0.115 0.000 1.102 99 G CA 0.850 45.895 45.100 -0.093 0.000 0.742 99 G HN 0.529 nan 8.290 nan 0.000 0.577 100 G N -0.086 108.646 108.800 -0.113 0.000 2.956 100 G HA2 0.185 4.505 3.960 0.600 0.000 0.207 100 G HA3 0.185 4.505 3.960 0.600 0.000 0.207 100 G C 1.340 176.088 174.900 -0.253 0.000 1.162 100 G CA -0.117 44.945 45.100 -0.064 0.000 0.796 100 G HN 0.452 nan 8.290 nan 0.000 0.527 101 L N -0.860 120.115 121.223 -0.413 0.000 2.554 101 L HA 0.219 4.919 4.340 0.600 0.000 0.225 101 L C 1.083 177.747 176.870 -0.344 0.000 1.104 101 L CA -0.156 54.314 54.840 -0.616 0.000 0.866 101 L CB -0.151 41.496 42.059 -0.687 0.000 1.047 101 L HN 0.368 nan 8.230 nan 0.000 0.468 102 N N 1.798 120.342 118.700 -0.261 0.000 2.667 102 N HA -0.222 4.878 4.740 0.600 0.000 0.263 102 N C -0.714 174.656 175.510 -0.234 0.000 1.038 102 N CA 0.240 53.145 53.050 -0.241 0.000 0.749 102 N CB -0.455 37.958 38.487 -0.124 0.000 0.892 102 N HN 0.259 nan 8.380 nan 0.000 0.546 103 D N 0.897 121.125 120.400 -0.287 0.000 2.686 103 D HA 0.130 5.130 4.640 0.600 0.000 0.249 103 D C 0.398 176.563 176.300 -0.225 0.000 1.260 103 D CA -0.605 53.309 54.000 -0.144 0.000 0.910 103 D CB 0.460 41.264 40.800 0.007 0.000 1.323 103 D HN 0.115 nan 8.370 nan 0.000 0.561 104 F N 1.450 121.387 119.950 -0.022 0.000 2.641 104 F HA 0.021 4.909 4.527 0.601 0.000 0.298 104 F C 2.014 177.773 175.800 -0.068 0.000 1.146 104 F CA 0.794 58.751 58.000 -0.072 0.000 1.464 104 F CB -0.077 38.886 39.000 -0.062 0.000 1.101 104 F HN 0.562 nan 8.300 nan 0.000 0.585 105 H N -1.369 117.721 119.070 0.033 0.000 2.553 105 H HA 0.401 5.317 4.556 0.600 0.000 0.276 105 H C 1.034 176.307 175.328 -0.092 0.000 0.979 105 H CA 0.067 56.093 56.048 -0.037 0.000 1.268 105 H CB 0.378 30.120 29.762 -0.033 0.000 1.450 105 H HN 0.064 nan 8.280 nan 0.000 0.527 106 A N 1.494 124.334 122.820 0.033 0.000 2.343 106 A HA 0.531 5.211 4.320 0.600 0.000 0.305 106 A C 0.367 177.881 177.584 -0.117 0.000 1.308 106 A CA 0.269 52.264 52.037 -0.070 0.000 0.949 106 A CB -0.138 18.806 19.000 -0.094 0.000 1.148 106 A HN 0.408 nan 8.150 nan 0.000 0.545 107 G N 0.195 108.924 108.800 -0.118 0.000 2.682 107 G HA2 0.605 4.925 3.960 0.600 0.000 0.290 107 G HA3 0.605 4.925 3.960 0.600 0.000 0.290 107 G C -1.523 173.299 174.900 -0.130 0.000 1.425 107 G CA -0.486 44.548 45.100 -0.110 0.000 0.807 107 G HN 0.896 nan 8.290 nan 0.000 0.482 108 V N 0.056 119.882 119.914 -0.146 0.000 2.876 108 V HA 0.841 5.321 4.120 0.600 0.000 0.312 108 V C 0.207 176.031 176.094 -0.450 0.000 1.085 108 V CA -0.360 61.768 62.300 -0.286 0.000 0.945 108 V CB 1.865 33.529 31.823 -0.266 0.000 1.017 108 V HN 1.291 nan 8.190 nan 0.000 0.428 109 T N -0.009 114.136 114.554 -0.681 0.000 2.907 109 T HA 0.902 5.612 4.350 0.600 0.000 0.290 109 T C -1.141 172.938 174.700 -1.036 0.000 1.066 109 T CA -0.581 61.147 62.100 -0.620 0.000 1.012 109 T CB 2.082 70.737 68.868 -0.355 0.000 1.184 109 T HN 0.273 nan 8.240 nan 0.000 0.522 110 F N -1.038 118.780 119.950 -0.219 0.000 2.643 110 F HA 0.574 5.461 4.527 0.600 0.000 0.314 110 F C -0.562 175.079 175.800 -0.266 0.000 1.096 110 F CA -1.780 56.101 58.000 -0.198 0.000 0.953 110 F CB 1.362 40.324 39.000 -0.063 0.000 1.345 110 F HN 0.518 nan 8.300 nan 0.000 0.468 111 F N 1.775 121.807 119.950 0.136 0.000 2.669 111 F HA 0.548 5.435 4.527 0.601 0.000 0.353 111 F C 0.479 176.312 175.800 0.056 0.000 1.192 111 F CA -0.261 57.773 58.000 0.056 0.000 1.317 111 F CB -0.524 38.487 39.000 0.018 0.000 1.652 111 F HN 0.412 nan 8.300 nan 0.000 0.608 112 A N 1.488 124.402 122.820 0.157 0.000 2.371 112 A HA 0.652 5.332 4.320 0.600 0.000 0.311 112 A C 0.590 178.197 177.584 0.038 0.000 1.068 112 A CA -0.628 51.461 52.037 0.086 0.000 0.744 112 A CB 0.936 19.962 19.000 0.043 0.000 1.239 112 A HN 0.608 nan 8.150 nan 0.000 0.435 113 I N -0.467 120.112 120.570 0.016 0.000 3.941 113 I HA 0.256 4.786 4.170 0.600 0.000 0.321 113 I C 0.652 176.733 176.117 -0.060 0.000 1.284 113 I CA 0.109 61.401 61.300 -0.013 0.000 1.226 113 I CB -0.015 37.981 38.000 -0.007 0.000 1.045 113 I HN 0.733 nan 8.210 nan 0.000 0.420 114 E N 3.730 123.883 120.200 -0.078 0.000 2.603 114 E HA 0.027 4.737 4.350 0.600 0.000 0.242 114 E C -0.421 176.074 176.600 -0.175 0.000 1.083 114 E CA 0.150 56.449 56.400 -0.168 0.000 0.950 114 E CB 0.355 29.984 29.700 -0.119 0.000 0.952 114 E HN 0.625 nan 8.360 nan 0.000 0.498 115 S N 2.573 118.125 115.700 -0.246 0.000 2.632 115 S HA 0.822 5.653 4.470 0.600 0.000 0.289 115 S C -0.859 173.637 174.600 -0.173 0.000 1.115 115 S CA -0.772 57.348 58.200 -0.133 0.000 0.889 115 S CB 2.100 65.281 63.200 -0.033 0.000 1.116 115 S HN 0.547 nan 8.310 nan 0.000 0.486 116 A N 1.457 124.276 122.820 -0.001 0.000 2.457 116 A HA 0.653 5.333 4.320 0.600 0.000 0.283 116 A C -1.246 176.600 177.584 0.437 0.000 1.166 116 A CA -0.537 51.575 52.037 0.125 0.000 0.740 116 A CB 0.377 19.280 19.000 -0.161 0.000 1.181 116 A HN 0.797 nan 8.150 nan 0.000 0.446 117 Y N 2.011 122.523 120.300 0.353 0.000 2.453 117 Y HA 0.815 5.725 4.550 0.600 0.000 0.344 117 Y C -0.287 175.872 175.900 0.432 0.000 1.323 117 Y CA -1.409 56.916 58.100 0.376 0.000 1.526 117 Y CB 1.026 39.620 38.460 0.223 0.000 1.603 117 Y HN 0.545 nan 8.280 nan 0.000 0.563 118 L N 3.144 123.983 121.223 -0.640 0.000 3.630 118 L HA 0.137 4.837 4.340 0.600 0.000 0.241 118 L C -2.672 173.841 176.870 -0.596 0.000 0.991 118 L CA -1.264 53.314 54.840 -0.437 0.000 1.324 118 L CB 2.066 43.799 42.059 -0.545 0.000 1.874 118 L HN 0.482 nan 8.230 nan 0.000 0.683 119 P HA 0.033 nan 4.420 nan 0.000 0.240 119 P C -1.355 175.516 177.300 -0.715 0.000 1.594 119 P CA 0.736 63.553 63.100 -0.472 0.000 1.184 119 P CB -0.650 30.867 31.700 -0.305 0.000 1.915 120 Y N -0.807 119.438 120.300 -0.093 0.000 2.609 120 Y HA 0.522 5.431 4.550 0.597 0.000 0.336 120 Y C 0.237 176.211 175.900 0.123 0.000 1.129 120 Y CA -0.735 57.422 58.100 0.095 0.000 1.040 120 Y CB 1.698 40.250 38.460 0.154 0.000 1.310 120 Y HN -0.159 nan 8.280 nan 0.000 0.460 121 T N 1.550 116.168 114.554 0.106 0.000 3.293 121 T HA 0.516 5.226 4.350 0.600 0.000 0.320 121 T C -0.863 173.657 174.700 -0.301 0.000 0.995 121 T CA -0.597 61.416 62.100 -0.144 0.000 1.041 121 T CB 1.083 69.850 68.868 -0.168 0.000 1.058 121 T HN 0.373 nan 8.240 nan 0.000 0.453 122 V N 2.633 122.282 119.914 -0.442 0.000 3.369 122 V HA 0.732 5.212 4.120 0.600 0.000 0.309 122 V C 0.004 175.993 176.094 -0.174 0.000 1.069 122 V CA -0.604 61.473 62.300 -0.373 0.000 1.042 122 V CB 1.863 33.422 31.823 -0.441 0.000 1.192 122 V HN 0.909 nan 8.190 nan 0.000 0.447 123 Q N 0.824 120.593 119.800 -0.053 0.000 2.479 123 Q HA 0.385 5.085 4.340 0.600 0.000 0.276 123 Q C -1.359 174.633 176.000 -0.013 0.000 0.989 123 Q CA -0.702 55.097 55.803 -0.006 0.000 0.864 123 Q CB 1.755 30.512 28.738 0.032 0.000 1.444 123 Q HN 0.670 nan 8.270 nan 0.000 0.388 124 K N 2.663 123.001 120.400 -0.103 0.000 2.478 124 K HA 0.333 5.013 4.320 0.600 0.000 0.236 124 K C -0.700 175.794 176.600 -0.175 0.000 1.021 124 K CA -0.306 55.807 56.287 -0.291 0.000 1.010 124 K CB 0.729 32.839 32.500 -0.650 0.000 1.331 124 K HN 0.747 nan 8.250 nan 0.000 0.470 125 S N 1.724 117.338 115.700 -0.142 0.000 2.560 125 S HA -0.087 4.743 4.470 0.600 0.000 0.276 125 S C 1.372 175.917 174.600 -0.093 0.000 1.350 125 S CA 0.208 58.328 58.200 -0.134 0.000 1.024 125 S CB 1.107 64.108 63.200 -0.332 0.000 0.864 125 S HN 0.685 nan 8.310 nan 0.000 0.536 126 S N 1.061 116.733 115.700 -0.047 0.000 2.407 126 S HA -0.261 4.569 4.470 0.600 0.000 0.235 126 S C 1.258 175.847 174.600 -0.018 0.000 1.036 126 S CA 1.373 59.556 58.200 -0.029 0.000 1.013 126 S CB -1.131 62.067 63.200 -0.003 0.000 0.820 126 S HN 0.952 nan 8.310 nan 0.000 0.476 127 D N 1.424 121.818 120.400 -0.009 0.000 2.351 127 D HA 0.129 5.129 4.640 0.600 0.000 0.216 127 D C 1.388 177.711 176.300 0.039 0.000 0.968 127 D CA 0.828 54.843 54.000 0.024 0.000 0.899 127 D CB -1.157 39.671 40.800 0.046 0.000 0.907 127 D HN 0.784 nan 8.370 nan 0.000 0.514 128 G N -0.333 108.473 108.800 0.008 0.000 2.131 128 G HA2 -0.255 4.066 3.960 0.600 0.000 0.201 128 G HA3 -0.255 4.066 3.960 0.600 0.000 0.201 128 G C 0.045 174.987 174.900 0.070 0.000 1.000 128 G CA -0.197 44.913 45.100 0.018 0.000 0.680 128 G HN 0.471 nan 8.290 nan 0.000 0.514 129 R N -1.252 119.292 120.500 0.074 0.000 2.832 129 R HA 0.746 5.446 4.340 0.600 0.000 0.271 129 R C -0.877 175.526 176.300 0.173 0.000 0.996 129 R CA -0.812 55.438 56.100 0.249 0.000 0.977 129 R CB 0.964 31.483 30.300 0.366 0.000 1.168 129 R HN 0.039 nan 8.270 nan 0.000 0.482 130 F N 1.310 121.374 119.950 0.190 0.000 2.436 130 F HA 0.447 5.334 4.527 0.600 0.000 0.340 130 F C -0.434 175.486 175.800 0.200 0.000 1.113 130 F CA -0.591 57.527 58.000 0.197 0.000 1.022 130 F CB 0.897 39.933 39.000 0.060 0.000 1.128 130 F HN 0.284 nan 8.300 nan 0.000 0.466 131 Y N 1.275 121.680 120.300 0.176 0.000 2.602 131 Y HA 0.595 5.501 4.550 0.593 0.000 0.342 131 Y C -0.603 175.427 175.900 0.218 0.000 1.029 131 Y CA -1.874 56.354 58.100 0.213 0.000 1.080 131 Y CB 1.189 39.696 38.460 0.077 0.000 1.284 131 Y HN 0.299 nan 8.280 nan 0.000 0.485 132 F N 0.081 120.133 119.950 0.170 0.000 2.378 132 F HA 0.461 5.344 4.527 0.594 0.000 0.325 132 F C 0.903 176.738 175.800 0.058 0.000 1.097 132 F CA -0.700 57.363 58.000 0.104 0.000 1.079 132 F CB 1.153 40.218 39.000 0.109 0.000 1.240 132 F HN 0.205 nan 8.300 nan 0.000 0.519 133 V N -2.218 117.754 119.914 0.098 0.000 3.509 133 V HA 0.437 4.917 4.120 0.600 0.000 0.286 133 V C -0.999 175.015 176.094 -0.134 0.000 1.618 133 V CA -0.273 61.998 62.300 -0.047 0.000 1.088 133 V CB 0.065 31.745 31.823 -0.239 0.000 0.909 133 V HN 0.701 nan 8.190 nan 0.000 0.429 134 D N -0.553 119.824 120.400 -0.040 0.000 2.722 134 D HA 0.642 5.642 4.640 0.600 0.000 0.231 134 D C -1.499 174.814 176.300 0.021 0.000 1.218 134 D CA -0.250 53.727 54.000 -0.039 0.000 0.753 134 D CB 2.072 42.773 40.800 -0.165 0.000 1.471 134 D HN 0.045 nan 8.370 nan 0.000 0.455 138 F N 2.211 122.139 119.950 -0.035 0.000 2.495 138 F HA 0.761 5.649 4.527 0.602 0.000 0.327 138 F C 0.529 176.319 175.800 -0.018 0.000 1.103 138 F CA -0.543 57.447 58.000 -0.016 0.000 0.949 138 F CB 0.889 39.886 39.000 -0.005 0.000 1.142 138 F HN 0.599 nan 8.300 nan 0.000 0.457 139 S N 1.821 117.612 115.700 0.150 0.000 4.241 139 S HA 0.114 4.944 4.470 0.600 0.000 0.509 139 S C -0.200 174.415 174.600 0.026 0.000 1.061 139 S CA 0.056 58.302 58.200 0.076 0.000 1.008 139 S CB -1.219 62.048 63.200 0.112 0.000 0.746 139 S HN 0.828 nan 8.310 nan 0.000 0.487 140 S N 2.602 118.256 115.700 -0.076 0.000 2.546 140 S HA 0.332 5.162 4.470 0.600 0.000 0.272 140 S C 0.791 175.360 174.600 -0.053 0.000 1.140 140 S CA -0.971 57.172 58.200 -0.094 0.000 0.920 140 S CB 1.683 64.736 63.200 -0.246 0.000 1.083 140 S HN 0.775 nan 8.310 nan 0.000 0.476 141 E N 1.196 121.375 120.200 -0.034 0.000 2.434 141 E HA -0.273 4.437 4.350 0.600 0.000 0.245 141 E C 0.110 176.671 176.600 -0.066 0.000 1.097 141 E CA 1.714 58.089 56.400 -0.042 0.000 1.123 141 E CB -0.478 29.193 29.700 -0.048 0.000 0.977 141 E HN 0.600 nan 8.360 nan 0.000 0.480 142 I N 2.130 122.652 120.570 -0.079 0.000 2.872 142 I HA -0.131 4.399 4.170 0.600 0.000 0.287 142 I C 0.702 176.755 176.117 -0.105 0.000 1.197 142 I CA 0.819 62.031 61.300 -0.146 0.000 1.390 142 I CB -0.030 37.929 38.000 -0.068 0.000 1.400 142 I HN 0.088 nan 8.210 nan 0.000 0.544 143 R N 4.679 125.096 120.500 -0.138 0.000 2.604 143 R HA 0.502 5.202 4.340 0.600 0.000 0.287 143 R C -0.800 175.507 176.300 0.012 0.000 0.970 143 R CA -1.037 55.041 56.100 -0.036 0.000 0.946 143 R CB 1.922 32.223 30.300 0.002 0.000 1.127 143 R HN 0.310 nan 8.270 nan 0.000 0.473 144 V N 2.378 122.353 119.914 0.101 0.000 2.584 144 V HA 0.032 4.512 4.120 0.600 0.000 0.303 144 V C 1.422 177.661 176.094 0.242 0.000 1.035 144 V CA 1.810 64.219 62.300 0.182 0.000 1.172 144 V CB 0.517 32.448 31.823 0.180 0.000 0.896 144 V HN 1.188 nan 8.190 nan 0.000 0.486 145 G N 3.702 112.649 108.800 0.245 0.000 2.194 145 G HA2 -0.213 4.107 3.960 0.600 0.000 0.236 145 G HA3 -0.213 4.107 3.960 0.600 0.000 0.236 145 G C -0.134 174.860 174.900 0.157 0.000 0.987 145 G CA 0.082 45.311 45.100 0.214 0.000 0.635 145 G HN 0.748 nan 8.290 nan 0.000 0.520 146 D N 1.102 121.533 120.400 0.051 0.000 2.424 146 D HA 0.460 5.460 4.640 0.600 0.000 0.244 146 D C 0.696 176.950 176.300 -0.077 0.000 1.134 146 D CA 0.247 54.172 54.000 -0.126 0.000 0.881 146 D CB 0.772 41.335 40.800 -0.395 0.000 1.191 146 D HN 0.448 nan 8.370 nan 0.000 0.445 147 E N 1.587 121.659 120.200 -0.214 0.000 2.369 147 E HA 0.322 5.032 4.350 0.600 0.000 0.255 147 E C -1.156 175.481 176.600 0.061 0.000 1.172 147 E CA -0.674 55.559 56.400 -0.279 0.000 0.932 147 E CB 0.672 30.116 29.700 -0.427 0.000 1.040 147 E HN 0.227 nan 8.360 nan 0.000 0.454 148 L N 3.600 124.914 121.223 0.152 0.000 2.372 148 L HA 0.239 4.940 4.340 0.600 0.000 0.273 148 L C -0.539 176.365 176.870 0.057 0.000 0.989 148 L CA 0.021 54.999 54.840 0.230 0.000 0.841 148 L CB 1.224 43.455 42.059 0.288 0.000 1.225 148 L HN 0.685 nan 8.230 nan 0.000 0.414 149 L N 2.954 124.186 121.223 0.015 0.000 2.200 149 L HA 0.396 5.096 4.340 0.600 0.000 0.200 149 L C 0.321 177.161 176.870 -0.049 0.000 1.072 149 L CA 0.647 55.474 54.840 -0.021 0.000 0.787 149 L CB 0.066 42.112 42.059 -0.023 0.000 0.957 149 L HN 0.617 nan 8.230 nan 0.000 0.459 150 E N -2.014 118.162 120.200 -0.040 0.000 2.456 150 E HA 0.587 5.297 4.350 0.600 0.000 0.278 150 E C -1.565 175.006 176.600 -0.048 0.000 1.034 150 E CA -0.828 55.539 56.400 -0.054 0.000 0.846 150 E CB 2.537 32.209 29.700 -0.047 0.000 1.460 150 E HN -0.306 nan 8.360 nan 0.000 0.463 151 V N 1.313 121.196 119.914 -0.052 0.000 2.567 151 V HA 0.245 4.725 4.120 0.600 0.000 0.298 151 V C -0.965 175.105 176.094 -0.041 0.000 1.047 151 V CA -0.966 61.300 62.300 -0.056 0.000 0.880 151 V CB 1.464 33.265 31.823 -0.038 0.000 1.009 151 V HN 0.798 nan 8.190 nan 0.000 0.429 152 D N 3.842 124.214 120.400 -0.047 0.000 2.701 152 D HA -0.191 4.809 4.640 0.600 0.000 0.235 152 D C 1.347 177.632 176.300 -0.025 0.000 1.155 152 D CA 1.994 55.977 54.000 -0.029 0.000 0.649 152 D CB -0.983 39.813 40.800 -0.005 0.000 1.050 152 D HN 1.651 nan 8.370 nan 0.000 0.425 153 G N -1.644 107.137 108.800 -0.032 0.000 2.143 153 G HA2 -0.041 4.279 3.960 0.600 0.000 0.249 153 G HA3 -0.041 4.279 3.960 0.600 0.000 0.249 153 G C 0.282 175.164 174.900 -0.030 0.000 0.981 153 G CA 0.529 45.613 45.100 -0.028 0.000 0.665 153 G HN 1.271 nan 8.290 nan 0.000 0.528 154 A N 0.655 123.454 122.820 -0.036 0.000 2.330 154 A HA 0.844 5.524 4.320 0.600 0.000 0.313 154 A C -2.316 175.232 177.584 -0.060 0.000 1.124 154 A CA -1.528 50.483 52.037 -0.043 0.000 0.774 154 A CB 2.006 20.980 19.000 -0.043 0.000 1.198 154 A HN 0.180 nan 8.150 nan 0.000 0.465 155 P HA 0.079 nan 4.420 nan 0.000 0.265 155 P C 1.344 178.561 177.300 -0.137 0.000 1.222 155 P CA 0.275 63.327 63.100 -0.081 0.000 0.767 155 P CB 0.723 32.391 31.700 -0.055 0.000 0.801 156 V N 3.692 123.489 119.914 -0.195 0.000 2.279 156 V HA -0.403 4.077 4.120 0.600 0.000 0.258 156 V C 2.516 178.402 176.094 -0.346 0.000 1.078 156 V CA 2.772 64.875 62.300 -0.329 0.000 1.096 156 V CB -1.887 29.567 31.823 -0.614 0.000 0.740 156 V HN 0.480 nan 8.190 nan 0.000 0.465 157 Q N 0.288 119.878 119.800 -0.349 0.000 2.045 157 Q HA -0.279 4.421 4.340 0.600 0.000 0.215 157 Q C 1.920 177.817 176.000 -0.172 0.000 1.026 157 Q CA 2.543 58.239 55.803 -0.178 0.000 0.885 157 Q CB -0.875 27.846 28.738 -0.028 0.000 0.984 157 Q HN 0.798 nan 8.270 nan 0.000 0.414 158 D N -0.496 119.818 120.400 -0.144 0.000 2.149 158 D HA -0.126 4.874 4.640 0.600 0.000 0.198 158 D C 1.963 178.145 176.300 -0.196 0.000 0.990 158 D CA 1.133 55.041 54.000 -0.154 0.000 0.839 158 D CB -0.401 40.340 40.800 -0.098 0.000 0.948 158 D HN 0.101 nan 8.370 nan 0.000 0.460 159 V N 1.448 121.260 119.914 -0.170 0.000 2.233 159 V HA -0.253 4.227 4.120 0.600 0.000 0.247 159 V C 2.750 178.723 176.094 -0.202 0.000 1.050 159 V CA 1.375 63.591 62.300 -0.140 0.000 1.010 159 V CB -0.620 31.143 31.823 -0.099 0.000 0.637 159 V HN 0.200 nan 8.190 nan 0.000 0.444 160 L N 0.083 121.163 121.223 -0.239 0.000 2.042 160 L HA -0.201 4.499 4.340 0.600 0.000 0.210 160 L C 2.676 179.041 176.870 -0.842 0.000 1.076 160 L CA 1.602 56.276 54.840 -0.278 0.000 0.749 160 L CB -0.883 41.150 42.059 -0.044 0.000 0.893 160 L HN 0.410 nan 8.230 nan 0.000 0.432 161 A N 0.042 122.264 122.820 -0.995 0.000 2.131 161 A HA -0.211 4.469 4.320 0.600 0.000 0.220 161 A C 2.289 179.439 177.584 -0.724 0.000 1.158 161 A CA 2.119 53.369 52.037 -1.312 0.000 0.665 161 A CB -0.813 17.849 19.000 -0.564 0.000 0.795 161 A HN 0.579 nan 8.150 nan 0.000 0.460 162 T N -2.812 111.486 114.554 -0.426 0.000 3.081 162 T HA 0.228 4.938 4.350 0.600 0.000 0.255 162 T C 1.279 175.894 174.700 -0.141 0.000 1.113 162 T CA 0.709 62.684 62.100 -0.208 0.000 1.082 162 T CB -0.246 68.547 68.868 -0.124 0.000 0.939 162 T HN 0.342 nan 8.240 nan 0.000 0.506 163 L N -0.528 120.583 121.223 -0.187 0.000 2.607 163 L HA 0.363 5.063 4.340 0.600 0.000 0.228 163 L C 0.534 177.509 176.870 0.175 0.000 1.123 163 L CA -0.472 54.363 54.840 -0.007 0.000 0.890 163 L CB -0.396 41.671 42.059 0.013 0.000 1.103 163 L HN 0.163 nan 8.230 nan 0.000 0.468 164 Y N 1.246 121.522 120.300 -0.040 0.000 2.262 164 Y HA 0.491 5.400 4.550 0.599 0.000 0.368 164 Y C 1.205 177.136 175.900 0.051 0.000 1.352 164 Y CA -1.243 56.839 58.100 -0.031 0.000 1.760 164 Y CB -0.214 38.005 38.460 -0.402 0.000 1.627 164 Y HN -0.127 nan 8.280 nan 0.000 0.606 165 G N -1.244 107.733 108.800 0.295 0.000 2.511 165 G HA2 0.377 4.697 3.960 0.600 0.000 0.318 165 G HA3 0.377 4.697 3.960 0.600 0.000 0.318 165 G C 0.283 175.272 174.900 0.148 0.000 1.210 165 G CA -0.553 44.647 45.100 0.166 0.000 0.969 165 G HN 0.496 nan 8.290 nan 0.000 0.484 166 S N -0.385 115.375 115.700 0.101 0.000 2.461 166 S HA -0.175 4.655 4.470 0.600 0.000 0.249 166 S C 1.155 175.817 174.600 0.102 0.000 1.012 166 S CA 1.733 59.993 58.200 0.100 0.000 0.982 166 S CB -0.174 63.087 63.200 0.102 0.000 0.764 166 S HN 0.648 nan 8.310 nan 0.000 0.506 167 N N -0.385 118.369 118.700 0.091 0.000 2.475 167 N HA 0.062 5.162 4.740 0.600 0.000 0.272 167 N C -0.527 175.020 175.510 0.062 0.000 1.482 167 N CA -0.191 52.898 53.050 0.065 0.000 0.863 167 N CB 0.585 39.091 38.487 0.032 0.000 1.400 167 N HN 0.269 nan 8.380 nan 0.000 0.489 168 H N 1.989 121.066 119.070 0.012 0.000 3.034 168 H HA 0.031 4.946 4.556 0.599 0.000 0.324 168 H C 0.087 175.402 175.328 -0.021 0.000 1.015 168 H CA 1.120 57.159 56.048 -0.014 0.000 1.429 168 H CB 0.731 30.509 29.762 0.026 0.000 1.429 168 H HN 0.170 nan 8.280 nan 0.000 0.585 169 K N 3.416 123.641 120.400 -0.293 0.000 2.478 169 K HA 0.168 4.848 4.320 0.600 0.000 0.205 169 K C 0.411 176.923 176.600 -0.147 0.000 1.033 169 K CA 0.231 56.438 56.287 -0.133 0.000 1.091 169 K CB 0.715 33.146 32.500 -0.115 0.000 0.844 169 K HN 0.901 nan 8.250 nan 0.000 0.507 170 G N 2.983 111.572 108.800 -0.351 0.000 2.434 170 G HA2 -0.250 4.070 3.960 0.600 0.000 0.224 170 G HA3 -0.250 4.070 3.960 0.600 0.000 0.224 170 G C -0.103 174.747 174.900 -0.084 0.000 0.807 170 G CA 0.720 45.773 45.100 -0.078 0.000 1.113 170 G HN 0.331 nan 8.290 nan 0.000 0.327 171 T N -1.262 113.219 114.554 -0.122 0.000 2.894 171 T HA 0.864 5.574 4.350 0.600 0.000 0.309 171 T C 1.323 176.008 174.700 -0.024 0.000 1.208 171 T CA 0.235 62.310 62.100 -0.040 0.000 1.016 171 T CB 1.615 70.475 68.868 -0.014 0.000 1.192 171 T HN 1.822 nan 8.240 nan 0.000 0.491 172 A N 1.935 124.746 122.820 -0.016 0.000 1.903 172 A HA 0.117 4.797 4.320 0.600 0.000 0.219 172 A C 2.621 180.201 177.584 -0.007 0.000 1.191 172 A CA 2.873 54.899 52.037 -0.019 0.000 0.638 172 A CB -1.641 17.329 19.000 -0.049 0.000 0.823 172 A HN 1.634 nan 8.150 nan 0.000 0.451 173 A N -0.324 122.480 122.820 -0.028 0.000 1.859 173 A HA -0.299 4.381 4.320 0.600 0.000 0.218 173 A C 1.910 179.593 177.584 0.166 0.000 1.209 173 A CA 2.155 54.172 52.037 -0.034 0.000 0.639 173 A CB -0.919 18.010 19.000 -0.118 0.000 0.835 173 A HN 0.673 nan 8.150 nan 0.000 0.450 174 E N -1.103 119.236 120.200 0.231 0.000 2.033 174 E HA -0.261 4.449 4.350 0.600 0.000 0.199 174 E C 2.088 178.786 176.600 0.162 0.000 1.011 174 E CA 1.480 58.007 56.400 0.211 0.000 0.815 174 E CB -0.237 29.355 29.700 -0.180 0.000 0.755 174 E HN 0.742 nan 8.360 nan 0.000 0.451 175 E N 0.827 121.078 120.200 0.084 0.000 2.108 175 E HA -0.247 4.463 4.350 0.600 0.000 0.203 175 E C 2.029 178.743 176.600 0.189 0.000 1.022 175 E CA 2.118 58.602 56.400 0.140 0.000 0.823 175 E CB -0.191 29.584 29.700 0.126 0.000 0.744 175 E HN 0.039 nan 8.360 nan 0.000 0.456 176 S N -0.251 115.535 115.700 0.142 0.000 2.382 176 S HA -0.150 4.680 4.470 0.600 0.000 0.228 176 S C 1.952 176.659 174.600 0.177 0.000 1.027 176 S CA 0.945 59.224 58.200 0.131 0.000 0.991 176 S CB -0.457 62.791 63.200 0.080 0.000 0.823 176 S HN 0.541 nan 8.310 nan 0.000 0.469 177 A N 1.723 124.690 122.820 0.244 0.000 1.877 177 A HA 0.113 4.794 4.320 0.600 0.000 0.216 177 A C 2.364 180.082 177.584 0.224 0.000 1.186 177 A CA 1.701 53.904 52.037 0.277 0.000 0.620 177 A CB -1.209 18.033 19.000 0.405 0.000 0.822 177 A HN 0.506 nan 8.150 nan 0.000 0.443 178 A N -0.131 122.839 122.820 0.250 0.000 1.841 178 A HA -0.171 4.509 4.320 0.600 0.000 0.216 178 A C 2.208 179.894 177.584 0.170 0.000 1.199 178 A CA 1.658 53.849 52.037 0.258 0.000 0.621 178 A CB -0.992 18.273 19.000 0.440 0.000 0.835 178 A HN 0.657 nan 8.150 nan 0.000 0.445 179 L N -0.603 120.721 121.223 0.169 0.000 2.064 179 L HA -0.335 4.365 4.340 0.600 0.000 0.216 179 L C 2.827 179.695 176.870 -0.003 0.000 1.077 179 L CA 2.062 56.943 54.840 0.069 0.000 0.766 179 L CB -0.326 41.791 42.059 0.097 0.000 0.890 179 L HN 0.443 nan 8.230 nan 0.000 0.435 180 R N -0.869 119.668 120.500 0.062 0.000 2.119 180 R HA -0.201 4.499 4.340 0.600 0.000 0.246 180 R C 2.062 178.407 176.300 0.075 0.000 1.146 180 R CA 2.210 58.350 56.100 0.067 0.000 0.962 180 R CB -0.821 29.549 30.300 0.117 0.000 0.863 180 R HN 0.611 nan 8.270 nan 0.000 0.442 181 T N -0.905 113.697 114.554 0.079 0.000 3.081 181 T HA 0.083 4.793 4.350 0.600 0.000 0.255 181 T C 1.836 176.597 174.700 0.101 0.000 1.113 181 T CA 0.040 62.180 62.100 0.066 0.000 1.082 181 T CB -0.061 68.762 68.868 -0.075 0.000 0.939 181 T HN 0.101 nan 8.240 nan 0.000 0.506 182 L N -0.091 121.167 121.223 0.059 0.000 2.151 182 L HA -0.039 4.661 4.340 0.600 0.000 0.215 182 L C 1.080 178.270 176.870 0.533 0.000 1.084 182 L CA 1.816 56.732 54.840 0.127 0.000 0.764 182 L CB -0.345 41.623 42.059 -0.152 0.000 0.891 182 L HN 0.442 nan 8.230 nan 0.000 0.435 183 F N -2.145 117.867 119.950 0.103 0.000 2.735 183 F HA 0.180 5.066 4.527 0.598 0.000 0.308 183 F C 0.545 176.517 175.800 0.287 0.000 1.112 183 F CA -0.490 57.551 58.000 0.068 0.000 1.235 183 F CB 0.926 39.845 39.000 -0.136 0.000 1.027 183 F HN -0.107 nan 8.300 nan 0.000 0.528 184 S N 1.174 117.188 115.700 0.525 0.000 2.680 184 S HA 0.463 5.293 4.470 0.600 0.000 0.262 184 S C -0.655 174.107 174.600 0.270 0.000 1.138 184 S CA -0.622 57.862 58.200 0.474 0.000 1.072 184 S CB 0.772 64.249 63.200 0.462 0.000 1.097 184 S HN 0.090 nan 8.310 nan 0.000 0.468 188 S N 0.789 116.499 115.700 0.017 0.000 2.419 188 S HA -0.050 4.780 4.470 0.600 0.000 0.235 188 S C 1.496 176.182 174.600 0.144 0.000 1.019 188 S CA 1.650 59.909 58.200 0.099 0.000 0.982 188 S CB -0.561 62.645 63.200 0.011 0.000 0.789 188 S HN 0.496 nan 8.310 nan 0.000 0.490 189 L N 0.766 121.960 121.223 -0.047 0.000 2.592 189 L HA 0.336 5.036 4.340 0.600 0.000 0.227 189 L C 1.595 178.336 176.870 -0.215 0.000 1.127 189 L CA 0.315 55.052 54.840 -0.172 0.000 0.884 189 L CB -0.424 41.425 42.059 -0.351 0.000 1.065 189 L HN 0.618 nan 8.230 nan 0.000 0.457 190 G N -0.108 108.602 108.800 -0.151 0.000 2.142 190 G HA2 -0.193 4.127 3.960 0.600 0.000 0.225 190 G HA3 -0.193 4.127 3.960 0.600 0.000 0.225 190 G C -0.040 174.756 174.900 -0.173 0.000 1.015 190 G CA -0.471 44.520 45.100 -0.181 0.000 0.716 190 G HN 0.347 nan 8.290 nan 0.000 0.508 191 H N 0.057 119.116 119.070 -0.019 0.000 2.496 191 H HA 0.445 5.361 4.556 0.601 0.000 0.342 191 H C 0.524 175.820 175.328 -0.052 0.000 1.170 191 H CA -0.428 55.607 56.048 -0.023 0.000 1.274 191 H CB 0.955 30.713 29.762 -0.006 0.000 1.538 191 H HN 0.216 nan 8.280 nan 0.000 0.542 192 K N 1.522 121.978 120.400 0.093 0.000 2.316 192 K HA 0.227 4.907 4.320 0.600 0.000 0.289 192 K C -0.474 176.117 176.600 -0.015 0.000 1.070 192 K CA -0.413 55.886 56.287 0.021 0.000 0.928 192 K CB 0.733 33.238 32.500 0.009 0.000 1.039 192 K HN 0.198 nan 8.250 nan 0.000 0.480 193 V N 6.704 126.609 119.914 -0.015 0.000 2.352 193 V HA 0.067 4.547 4.120 0.600 0.000 0.253 193 V C -1.210 174.848 176.094 -0.060 0.000 1.083 193 V CA -1.346 60.922 62.300 -0.054 0.000 0.993 193 V CB -0.572 31.236 31.823 -0.025 0.000 1.111 193 V HN 0.741 nan 8.190 nan 0.000 0.490 194 P HA 0.388 nan 4.420 nan 0.000 0.282 194 P C -0.212 176.895 177.300 -0.322 0.000 1.286 194 P CA -0.069 62.827 63.100 -0.339 0.000 0.777 194 P CB 1.057 32.427 31.700 -0.550 0.000 1.184 195 S N -4.220 111.298 115.700 -0.303 0.000 2.636 195 S HA 0.627 5.457 4.470 0.600 0.000 0.266 195 S C -0.155 174.431 174.600 -0.023 0.000 1.147 195 S CA -0.083 57.999 58.200 -0.197 0.000 0.815 195 S CB 0.661 63.537 63.200 -0.539 0.000 1.119 195 S HN 1.004 nan 8.310 nan 0.000 0.470 196 G N 0.806 109.628 108.800 0.037 0.000 2.782 196 G HA2 -0.068 4.252 3.960 0.600 0.000 0.228 196 G HA3 -0.068 4.252 3.960 0.600 0.000 0.228 196 G C -0.770 174.238 174.900 0.180 0.000 1.372 196 G CA -0.446 44.697 45.100 0.072 0.000 0.862 196 G HN 0.921 nan 8.290 nan 0.000 0.547 197 R N -0.423 120.133 120.500 0.093 0.000 2.582 197 R HA 0.636 5.336 4.340 0.600 0.000 0.271 197 R C 0.520 176.847 176.300 0.045 0.000 1.078 197 R CA 0.510 56.642 56.100 0.054 0.000 1.127 197 R CB 1.210 31.520 30.300 0.016 0.000 1.038 197 R HN 0.790 nan 8.270 nan 0.000 0.500 198 T N -0.242 114.288 114.554 -0.040 0.000 2.816 198 T HA 0.371 5.081 4.350 0.600 0.000 0.299 198 T C -1.215 173.403 174.700 -0.137 0.000 1.230 198 T CA -0.601 61.459 62.100 -0.066 0.000 1.007 198 T CB 1.937 70.760 68.868 -0.074 0.000 1.289 198 T HN 0.479 nan 8.240 nan 0.000 0.508 199 T N 3.154 117.636 114.554 -0.119 0.000 2.809 199 T HA 0.573 5.283 4.350 0.600 0.000 0.284 199 T C -0.641 173.974 174.700 -0.141 0.000 0.992 199 T CA -0.490 61.534 62.100 -0.127 0.000 0.957 199 T CB 0.512 69.332 68.868 -0.079 0.000 0.942 199 T HN 0.455 nan 8.240 nan 0.000 0.439 200 L N 3.311 124.429 121.223 -0.175 0.000 2.265 200 L HA 0.492 5.192 4.340 0.600 0.000 0.289 200 L C 0.553 177.370 176.870 -0.088 0.000 1.033 200 L CA -0.777 53.979 54.840 -0.139 0.000 0.814 200 L CB 0.990 42.938 42.059 -0.184 0.000 1.203 200 L HN 0.435 nan 8.230 nan 0.000 0.423 201 K N 6.174 126.540 120.400 -0.056 0.000 2.219 201 K HA 0.353 5.033 4.320 0.600 0.000 0.280 201 K C -0.191 176.384 176.600 -0.042 0.000 1.104 201 K CA -0.388 55.867 56.287 -0.052 0.000 0.925 201 K CB 0.349 32.823 32.500 -0.043 0.000 1.261 201 K HN 0.637 nan 8.250 nan 0.000 0.445 202 I N 0.596 121.117 120.570 -0.083 0.000 2.677 202 I HA 0.479 5.009 4.170 0.600 0.000 0.305 202 I C -0.708 175.346 176.117 -0.106 0.000 0.988 202 I CA -1.043 60.182 61.300 -0.125 0.000 1.260 202 I CB 1.493 39.315 38.000 -0.297 0.000 1.410 202 I HN 0.534 nan 8.210 nan 0.000 0.523 203 R N 4.004 124.437 120.500 -0.112 0.000 2.435 203 R HA 0.403 5.103 4.340 0.600 0.000 0.308 203 R C -0.612 175.644 176.300 -0.073 0.000 0.975 203 R CA -0.690 55.361 56.100 -0.080 0.000 0.867 203 R CB 0.875 31.130 30.300 -0.074 0.000 1.171 203 R HN 0.662 nan 8.270 nan 0.000 0.470 204 R N 4.188 124.671 120.500 -0.028 0.000 2.740 204 R HA -0.022 4.678 4.340 0.600 0.000 0.263 204 R C -1.587 174.755 176.300 0.070 0.000 0.997 204 R CA -1.401 54.721 56.100 0.037 0.000 1.108 204 R CB 0.046 30.398 30.300 0.087 0.000 0.969 204 R HN 0.606 nan 8.270 nan 0.000 0.431 205 P HA -0.112 nan 4.420 nan 0.000 0.231 205 P C 0.347 177.555 177.300 -0.153 0.000 1.158 205 P CA 1.329 64.445 63.100 0.027 0.000 0.763 205 P CB 0.102 31.882 31.700 0.134 0.000 0.805 206 F N -1.363 118.610 119.950 0.038 0.000 2.682 206 F HA 0.420 5.304 4.527 0.596 0.000 0.308 206 F C 1.898 177.709 175.800 0.018 0.000 1.093 206 F CA 0.657 58.678 58.000 0.035 0.000 1.244 206 F CB 0.463 39.485 39.000 0.036 0.000 1.052 206 F HN 0.061 nan 8.300 nan 0.000 0.573 207 G N -0.703 108.178 108.800 0.136 0.000 2.797 207 G HA2 -0.190 4.130 3.960 0.600 0.000 0.195 207 G HA3 -0.190 4.130 3.960 0.600 0.000 0.195 207 G C 0.507 175.438 174.900 0.053 0.000 1.026 207 G CA -0.058 45.088 45.100 0.077 0.000 0.759 207 G HN 0.192 nan 8.290 nan 0.000 0.475 208 T N 1.496 116.088 114.554 0.063 0.000 2.898 208 T HA 0.540 5.250 4.350 0.600 0.000 0.301 208 T C 0.285 174.990 174.700 0.008 0.000 1.049 208 T CA 1.186 63.304 62.100 0.030 0.000 1.095 208 T CB 0.847 69.731 68.868 0.027 0.000 0.976 208 T HN 0.182 nan 8.240 nan 0.000 0.539 209 T N 4.854 119.405 114.554 -0.006 0.000 2.925 209 T HA 0.717 5.428 4.350 0.600 0.000 0.285 209 T C -0.327 174.355 174.700 -0.031 0.000 1.021 209 T CA -0.864 61.223 62.100 -0.022 0.000 1.042 209 T CB 0.926 69.782 68.868 -0.020 0.000 1.037 209 T HN 0.448 nan 8.240 nan 0.000 0.481 210 R N 1.194 121.666 120.500 -0.046 0.000 2.962 210 R HA 0.635 5.335 4.340 0.600 0.000 0.256 210 R C -1.150 175.113 176.300 -0.062 0.000 1.199 210 R CA -0.932 55.135 56.100 -0.054 0.000 1.012 210 R CB 0.937 31.195 30.300 -0.069 0.000 1.289 210 R HN 0.663 nan 8.270 nan 0.000 0.462 211 E N 0.669 120.829 120.200 -0.067 0.000 2.558 211 E HA 0.195 4.905 4.350 0.600 0.000 0.345 211 E C -1.361 175.191 176.600 -0.080 0.000 0.928 211 E CA -0.311 56.046 56.400 -0.073 0.000 0.774 211 E CB 2.184 31.850 29.700 -0.056 0.000 1.462 211 E HN 0.117 nan 8.360 nan 0.000 0.387 212 V N 2.662 122.512 119.914 -0.106 0.000 2.333 212 V HA 0.311 4.791 4.120 0.600 0.000 0.274 212 V C 0.265 176.282 176.094 -0.128 0.000 1.028 212 V CA -0.703 61.533 62.300 -0.106 0.000 0.851 212 V CB 0.932 32.687 31.823 -0.114 0.000 1.000 212 V HN 0.464 nan 8.190 nan 0.000 0.456 213 R N 4.502 124.946 120.500 -0.095 0.000 2.351 213 R HA 0.429 5.129 4.340 0.600 0.000 0.318 213 R C -0.795 175.442 176.300 -0.104 0.000 1.055 213 R CA 0.342 56.386 56.100 -0.094 0.000 0.968 213 R CB 0.249 30.517 30.300 -0.054 0.000 0.974 213 R HN 0.560 nan 8.270 nan 0.000 0.439 214 V N 4.101 123.917 119.914 -0.163 0.000 3.074 214 V HA 0.486 4.966 4.120 0.600 0.000 0.314 214 V C -0.448 175.562 176.094 -0.140 0.000 1.117 214 V CA -1.050 61.147 62.300 -0.171 0.000 1.014 214 V CB 2.196 33.826 31.823 -0.321 0.000 1.057 214 V HN 0.643 nan 8.190 nan 0.000 0.438 215 K N 1.552 121.914 120.400 -0.064 0.000 2.507 215 K HA 0.320 5.000 4.320 0.600 0.000 0.253 215 K C -1.142 175.525 176.600 0.113 0.000 0.969 215 K CA -0.541 55.770 56.287 0.040 0.000 0.908 215 K CB 0.762 33.308 32.500 0.077 0.000 1.127 215 K HN 0.638 nan 8.250 nan 0.000 0.437 216 W N 2.489 123.795 121.300 0.010 0.000 2.470 216 W HA -0.072 4.950 4.660 0.603 0.000 0.341 216 W C 0.904 177.502 176.519 0.131 0.000 1.199 216 W CA 0.108 57.486 57.345 0.055 0.000 1.339 216 W CB 0.178 29.691 29.460 0.088 0.000 1.178 216 W HN 0.415 nan 8.180 nan 0.000 0.578 217 R N 2.443 123.202 120.500 0.430 0.000 2.267 217 R HA 0.230 4.931 4.340 0.600 0.000 0.319 217 R C -1.056 175.476 176.300 0.386 0.000 1.067 217 R CA -0.412 55.900 56.100 0.354 0.000 0.936 217 R CB 0.007 30.516 30.300 0.350 0.000 1.006 217 R HN 0.445 nan 8.270 nan 0.000 0.452 218 Y N 2.967 123.374 120.300 0.179 0.000 2.457 218 Y HA 0.547 5.456 4.550 0.599 0.000 0.333 218 Y C -0.925 175.031 175.900 0.093 0.000 1.119 218 Y CA -0.726 57.447 58.100 0.120 0.000 1.143 218 Y CB 1.574 40.084 38.460 0.082 0.000 1.230 218 Y HN 0.258 nan 8.280 nan 0.000 0.469 219 V N 6.909 126.472 119.914 -0.585 0.000 2.445 219 V HA 0.309 4.789 4.120 0.600 0.000 0.283 219 V C -2.503 173.272 176.094 -0.531 0.000 1.014 219 V CA -1.772 60.320 62.300 -0.347 0.000 0.852 219 V CB 1.195 32.895 31.823 -0.205 0.000 1.021 219 V HN 0.655 nan 8.190 nan 0.000 0.435 220 P HA 0.142 nan 4.420 nan 0.000 0.271 220 P C -0.170 177.117 177.300 -0.021 0.000 1.216 220 P CA -0.021 63.101 63.100 0.036 0.000 0.771 220 P CB 1.223 33.042 31.700 0.199 0.000 0.864 221 E N 1.982 122.180 120.200 -0.003 0.000 2.481 221 E HA 0.104 4.814 4.350 0.600 0.000 0.263 221 E C 1.317 177.927 176.600 0.016 0.000 0.992 221 E CA 0.886 57.286 56.400 -0.001 0.000 0.938 221 E CB -0.190 29.519 29.700 0.015 0.000 0.933 221 E HN 0.599 nan 8.360 nan 0.000 0.453 222 G N 2.588 111.397 108.800 0.014 0.000 2.944 222 G HA2 0.099 4.419 3.960 0.600 0.000 0.220 222 G HA3 0.099 4.419 3.960 0.600 0.000 0.220 222 G C -0.487 174.426 174.900 0.021 0.000 1.100 222 G CA 0.034 45.145 45.100 0.019 0.000 0.780 222 G HN 0.362 nan 8.290 nan 0.000 0.539 223 V N 2.263 122.192 119.914 0.025 0.000 2.304 223 V HA 0.551 5.031 4.120 0.600 0.000 0.269 223 V C 1.085 177.192 176.094 0.021 0.000 1.036 223 V CA -1.021 61.294 62.300 0.026 0.000 0.840 223 V CB 0.431 32.282 31.823 0.047 0.000 1.036 223 V HN 0.218 nan 8.190 nan 0.000 0.466 224 G N 3.273 112.081 108.800 0.014 0.000 2.138 224 G HA2 -0.063 4.257 3.960 0.600 0.000 0.244 224 G HA3 -0.063 4.257 3.960 0.600 0.000 0.244 224 G C 0.121 175.029 174.900 0.013 0.000 1.166 224 G CA -0.012 45.095 45.100 0.013 0.000 0.902 224 G HN 0.760 nan 8.290 nan 0.000 0.460 225 D N 1.866 122.275 120.400 0.015 0.000 2.450 225 D HA -0.051 4.949 4.640 0.600 0.000 0.247 225 D C 1.560 177.868 176.300 0.014 0.000 1.162 225 D CA -0.538 53.472 54.000 0.016 0.000 0.879 225 D CB 0.986 41.797 40.800 0.018 0.000 1.163 225 D HN 0.174 nan 8.370 nan 0.000 0.472 226 L N 5.635 126.867 121.223 0.015 0.000 2.079 226 L HA -0.184 4.516 4.340 0.600 0.000 0.210 226 L C 2.249 179.127 176.870 0.013 0.000 1.081 226 L CA 2.210 57.058 54.840 0.013 0.000 0.752 226 L CB -0.549 41.520 42.059 0.016 0.000 0.896 226 L HN 0.593 nan 8.230 nan 0.000 0.433 227 A N -2.124 120.706 122.820 0.017 0.000 2.019 227 A HA -0.188 4.492 4.320 0.600 0.000 0.219 227 A C 2.251 179.839 177.584 0.008 0.000 1.164 227 A CA 2.125 54.170 52.037 0.014 0.000 0.644 227 A CB -0.939 18.072 19.000 0.018 0.000 0.805 227 A HN 0.498 nan 8.150 nan 0.000 0.449 228 T N -0.171 114.388 114.554 0.008 0.000 2.985 228 T HA 0.036 4.746 4.350 0.600 0.000 0.266 228 T C 1.507 176.209 174.700 0.003 0.000 1.076 228 T CA 0.937 63.040 62.100 0.005 0.000 1.135 228 T CB -0.119 68.753 68.868 0.007 0.000 0.890 228 T HN 0.331 nan 8.240 nan 0.000 0.480 229 I N 1.194 121.766 120.570 0.003 0.000 3.035 229 I HA 0.229 4.759 4.170 0.600 0.000 0.271 229 I C 2.746 178.864 176.117 0.000 0.000 1.190 229 I CA 0.079 61.380 61.300 0.001 0.000 1.472 229 I CB -1.710 36.290 38.000 -0.000 0.000 1.116 229 I HN 0.100 nan 8.210 nan 0.000 0.443 230 A N 3.272 126.094 122.820 0.002 0.000 1.893 230 A HA -0.229 4.451 4.320 0.600 0.000 0.222 230 A C 0.451 178.035 177.584 0.000 0.000 1.309 230 A CA 2.867 54.906 52.037 0.002 0.000 0.681 230 A CB -2.503 16.500 19.000 0.004 0.000 0.842 230 A HN 0.343 nan 8.150 nan 0.000 0.468 231 P HA -0.223 nan 4.420 nan 0.000 0.216 231 P C 1.635 178.934 177.300 -0.002 0.000 1.157 231 P CA 2.536 65.635 63.100 -0.002 0.000 0.880 231 P CB -0.535 31.163 31.700 -0.002 0.000 0.791 232 S N -0.971 114.727 115.700 -0.002 0.000 2.555 232 S HA -0.004 4.826 4.470 0.600 0.000 0.230 232 S C 1.174 175.772 174.600 -0.003 0.000 0.978 232 S CA -0.097 58.101 58.200 -0.003 0.000 0.934 232 S CB -1.295 61.904 63.200 -0.003 0.000 0.766 232 S HN 0.081 nan 8.310 nan 0.000 0.533 233 I N 3.184 123.752 120.570 -0.003 0.000 2.471 233 I HA 0.134 4.664 4.170 0.600 0.000 0.294 233 I C 0.640 176.755 176.117 -0.004 0.000 1.123 233 I CA -0.001 61.297 61.300 -0.004 0.000 1.336 233 I CB 0.127 38.124 38.000 -0.004 0.000 1.430 233 I HN 0.110 nan 8.210 nan 0.000 0.533 234 R N 4.848 125.345 120.500 -0.005 0.000 2.457 234 R HA 0.625 5.325 4.340 0.600 0.000 0.284 234 R C 0.174 176.471 176.300 -0.005 0.000 1.024 234 R CA -0.778 55.320 56.100 -0.004 0.000 1.025 234 R CB 1.323 31.620 30.300 -0.004 0.000 1.063 234 R HN 0.684 nan 8.270 nan 0.000 0.493 235 A N 4.111 126.929 122.820 -0.004 0.000 2.547 235 A HA 0.103 4.783 4.320 0.600 0.000 0.233 235 A C -1.724 175.857 177.584 -0.005 0.000 1.067 235 A CA -0.746 51.288 52.037 -0.005 0.000 0.763 235 A CB -0.517 18.480 19.000 -0.004 0.000 1.007 235 A HN 0.524 nan 8.150 nan 0.000 0.506 236 P HA 0.123 nan 4.420 nan 0.000 0.271 236 P C -1.001 176.296 177.300 -0.006 0.000 1.226 236 P CA 0.133 63.229 63.100 -0.007 0.000 0.765 236 P CB 0.721 32.417 31.700 -0.008 0.000 0.835 237 Q N 2.401 122.198 119.800 -0.005 0.000 2.307 237 Q HA 0.316 5.016 4.340 0.600 0.000 0.262 237 Q C 0.088 176.085 176.000 -0.005 0.000 0.961 237 Q CA -0.996 54.804 55.803 -0.005 0.000 0.882 237 Q CB 2.092 30.828 28.738 -0.004 0.000 1.264 237 Q HN 0.502 nan 8.270 nan 0.000 0.446 238 L N 2.500 123.721 121.223 -0.004 0.000 2.474 238 L HA 0.030 4.730 4.340 0.600 0.000 0.259 238 L C 0.503 177.370 176.870 -0.004 0.000 1.232 238 L CA 1.037 55.874 54.840 -0.004 0.000 0.821 238 L CB 0.354 42.410 42.059 -0.004 0.000 1.108 238 L HN 0.767 nan 8.230 nan 0.000 0.495 285 Y N 1.487 121.826 120.300 0.066 0.000 2.468 285 Y HA 0.326 5.230 4.550 0.591 0.000 0.268 285 Y C 1.298 177.205 175.900 0.012 0.000 1.177 285 Y CA -0.779 57.306 58.100 -0.025 0.000 1.265 285 Y CB -0.303 38.103 38.460 -0.091 0.000 1.103 285 Y HN 0.214 nan 8.280 nan 0.000 0.522 286 N N 1.475 120.286 118.700 0.186 0.000 2.429 286 N HA 0.050 5.150 4.740 0.600 0.000 0.271 286 N C -0.359 175.219 175.510 0.112 0.000 1.272 286 N CA -0.124 53.007 53.050 0.135 0.000 0.921 286 N CB 0.466 39.022 38.487 0.115 0.000 1.128 286 N HN 0.147 nan 8.380 nan 0.000 0.481 287 I N 2.379 123.017 120.570 0.113 0.000 2.872 287 I HA -0.158 4.372 4.170 0.600 0.000 0.287 287 I C 1.468 177.643 176.117 0.096 0.000 1.197 287 I CA 0.806 62.179 61.300 0.121 0.000 1.390 287 I CB -0.138 37.955 38.000 0.155 0.000 1.400 287 I HN 0.909 nan 8.210 nan 0.000 0.544 288 G N 3.782 112.634 108.800 0.085 0.000 2.184 288 G HA2 -0.239 4.081 3.960 0.600 0.000 0.206 288 G HA3 -0.239 4.081 3.960 0.600 0.000 0.206 288 G C 0.392 175.320 174.900 0.047 0.000 0.995 288 G CA 0.090 45.223 45.100 0.055 0.000 0.651 288 G HN 0.655 nan 8.290 nan 0.000 0.511 289 S N 0.213 115.956 115.700 0.071 0.000 2.560 289 S HA 0.464 5.294 4.470 0.600 0.000 0.284 289 S C 1.856 176.495 174.600 0.066 0.000 1.327 289 S CA 1.286 59.532 58.200 0.076 0.000 1.055 289 S CB 0.759 64.023 63.200 0.106 0.000 0.868 289 S HN 0.435 nan 8.310 nan 0.000 0.506 290 T N 4.060 118.648 114.554 0.056 0.000 2.623 290 T HA -0.067 4.643 4.350 0.600 0.000 0.254 290 T C 1.148 175.908 174.700 0.100 0.000 1.075 290 T CA 1.434 63.566 62.100 0.053 0.000 1.177 290 T CB -0.703 68.183 68.868 0.030 0.000 0.869 290 T HN 0.711 nan 8.240 nan 0.000 0.403 291 D N 0.910 121.373 120.400 0.105 0.000 2.190 291 D HA 0.115 5.115 4.640 0.600 0.000 0.200 291 D C 1.429 177.807 176.300 0.130 0.000 0.992 291 D CA 1.352 55.429 54.000 0.128 0.000 0.854 291 D CB -0.827 40.036 40.800 0.105 0.000 0.936 291 D HN 0.605 nan 8.370 nan 0.000 0.462 292 G N 0.057 108.931 108.800 0.124 0.000 2.698 292 G HA2 -0.264 4.056 3.960 0.600 0.000 0.233 292 G HA3 -0.264 4.056 3.960 0.600 0.000 0.233 292 G C 0.506 175.480 174.900 0.123 0.000 1.352 292 G CA 0.006 45.194 45.100 0.148 0.000 0.879 292 G HN 0.374 nan 8.290 nan 0.000 0.567 293 F N -1.530 118.281 119.950 -0.231 0.000 2.653 293 F HA 0.577 5.459 4.527 0.591 0.000 0.288 293 F C 1.285 176.894 175.800 -0.318 0.000 1.121 293 F CA -0.712 57.056 58.000 -0.386 0.000 1.384 293 F CB 0.020 38.461 39.000 -0.931 0.000 1.115 293 F HN 0.359 nan 8.300 nan 0.000 0.599 294 L N 4.167 124.824 121.223 -0.944 0.000 2.514 294 L HA 0.175 4.875 4.340 0.600 0.000 0.280 294 L C -1.909 174.794 176.870 -0.279 0.000 1.223 294 L CA -1.641 52.789 54.840 -0.684 0.000 0.864 294 L CB 0.032 41.782 42.059 -0.516 0.000 1.118 294 L HN 0.013 nan 8.230 nan 0.000 0.494 295 P HA 0.174 nan 4.420 nan 0.000 0.282 295 P C -0.676 176.522 177.300 -0.170 0.000 1.259 295 P CA -0.522 62.519 63.100 -0.099 0.000 0.826 295 P CB 1.425 33.127 31.700 0.002 0.000 1.064 296 V N 1.162 120.945 119.914 -0.219 0.000 2.843 296 V HA -0.111 4.369 4.120 0.600 0.000 0.305 296 V C 1.807 177.805 176.094 -0.161 0.000 1.120 296 V CA 0.080 62.188 62.300 -0.320 0.000 1.254 296 V CB -0.862 30.669 31.823 -0.487 0.000 0.901 296 V HN 0.546 nan 8.190 nan 0.000 0.503 297 I N 1.343 121.870 120.570 -0.072 0.000 3.001 297 I HA 0.441 4.971 4.170 0.600 0.000 0.268 297 I C 0.715 176.840 176.117 0.014 0.000 1.267 297 I CA 1.298 62.598 61.300 -0.000 0.000 1.472 297 I CB -1.308 36.732 38.000 0.067 0.000 1.089 297 I HN 1.164 nan 8.210 nan 0.000 0.468 298 G N 1.270 110.060 108.800 -0.016 0.000 2.344 298 G HA2 0.214 4.534 3.960 0.600 0.000 0.282 298 G HA3 0.214 4.534 3.960 0.600 0.000 0.282 298 G C -3.025 171.854 174.900 -0.033 0.000 1.281 298 G CA -0.410 44.684 45.100 -0.009 0.000 0.877 298 G HN 0.029 nan 8.290 nan 0.000 0.494 299 P HA 0.228 nan 4.420 nan 0.000 0.252 299 P C 0.492 177.799 177.300 0.012 0.000 1.183 299 P CA 0.164 63.259 63.100 -0.008 0.000 0.973 299 P CB 0.121 31.827 31.700 0.011 0.000 0.990 300 V N 5.762 125.652 119.914 -0.040 0.000 2.617 300 V HA -0.109 4.371 4.120 0.600 0.000 0.304 300 V C 2.089 178.225 176.094 0.070 0.000 1.040 300 V CA 0.645 62.941 62.300 -0.006 0.000 1.149 300 V CB 0.226 31.978 31.823 -0.119 0.000 0.914 300 V HN 0.558 nan 8.190 nan 0.000 0.487 301 I N 2.755 123.424 120.570 0.165 0.000 4.032 301 I HA 0.422 4.952 4.170 0.600 0.000 0.313 301 I C 0.313 176.594 176.117 0.273 0.000 1.272 301 I CA 0.039 61.447 61.300 0.181 0.000 1.307 301 I CB 0.683 38.790 38.000 0.179 0.000 1.155 301 I HN 0.602 nan 8.210 nan 0.000 0.431 302 W N 1.602 122.967 121.300 0.108 0.000 3.167 302 W HA 0.593 5.613 4.660 0.600 0.000 0.324 302 W C -1.673 174.929 176.519 0.139 0.000 1.230 302 W CA -0.447 56.955 57.345 0.094 0.000 1.184 302 W CB 1.208 30.713 29.460 0.076 0.000 1.414 302 W HN 0.021 nan 8.180 nan 0.000 0.551 303 E N 3.154 122.852 120.200 -0.836 0.000 2.335 303 E HA 0.393 5.103 4.350 0.600 0.000 0.280 303 E C -1.560 174.267 176.600 -1.289 0.000 0.918 303 E CA -0.592 55.376 56.400 -0.720 0.000 0.765 303 E CB 2.154 31.696 29.700 -0.264 0.000 1.218 303 E HN 0.244 nan 8.360 nan 0.000 0.425 304 S N 2.302 117.455 115.700 -0.911 0.000 2.586 304 S HA 0.186 5.016 4.470 0.600 0.000 0.274 304 S C 0.117 174.581 174.600 -0.228 0.000 1.281 304 S CA -0.165 57.700 58.200 -0.558 0.000 1.035 304 S CB 0.859 63.998 63.200 -0.101 0.000 0.962 304 S HN 0.573 nan 8.310 nan 0.000 0.512 305 E N 2.176 122.291 120.200 -0.142 0.000 2.548 305 E HA 0.231 4.941 4.350 0.600 0.000 0.206 305 E C 0.994 177.596 176.600 0.003 0.000 1.005 305 E CA -0.310 56.051 56.400 -0.066 0.000 0.951 305 E CB 0.571 30.225 29.700 -0.077 0.000 1.035 305 E HN 0.687 nan 8.360 nan 0.000 0.470 306 G N 0.585 109.416 108.800 0.051 0.000 2.928 306 G HA2 0.091 4.411 3.960 0.600 0.000 0.163 306 G HA3 0.091 4.411 3.960 0.600 0.000 0.163 306 G C 0.692 175.641 174.900 0.082 0.000 1.573 306 G CA -0.364 44.790 45.100 0.089 0.000 1.084 306 G HN -0.008 nan 8.290 nan 0.000 0.569 307 L N -0.624 120.649 121.223 0.082 0.000 2.131 307 L HA 0.321 5.021 4.340 0.600 0.000 0.206 307 L C 0.661 177.452 176.870 -0.133 0.000 1.087 307 L CA 0.621 55.417 54.840 -0.073 0.000 0.767 307 L CB -0.679 41.249 42.059 -0.218 0.000 0.917 307 L HN 0.178 nan 8.230 nan 0.000 0.441 308 F N -0.604 119.424 119.950 0.129 0.000 2.385 308 F HA 0.350 5.236 4.527 0.599 0.000 0.336 308 F C 1.156 177.039 175.800 0.139 0.000 1.100 308 F CA -0.732 57.354 58.000 0.143 0.000 1.116 308 F CB 0.410 39.523 39.000 0.188 0.000 1.166 308 F HN -0.204 nan 8.300 nan 0.000 0.511 309 R N 2.610 123.319 120.500 0.348 0.000 2.612 309 R HA 0.565 5.265 4.340 0.600 0.000 0.273 309 R C -1.248 175.285 176.300 0.387 0.000 1.376 309 R CA -0.115 56.178 56.100 0.322 0.000 1.171 309 R CB -0.444 30.046 30.300 0.316 0.000 1.151 309 R HN 0.759 nan 8.270 nan 0.000 0.560 310 A N 4.542 127.573 122.820 0.352 0.000 2.343 310 A HA 0.559 5.239 4.320 0.600 0.000 0.316 310 A C -1.553 176.299 177.584 0.447 0.000 1.104 310 A CA -0.706 51.562 52.037 0.385 0.000 0.768 310 A CB 0.834 20.028 19.000 0.322 0.000 1.213 310 A HN 0.734 nan 8.150 nan 0.000 0.456 311 Y N 0.965 121.590 120.300 0.542 0.000 2.638 311 Y HA 0.808 5.718 4.550 0.600 0.000 0.335 311 Y C -1.061 175.187 175.900 0.581 0.000 1.155 311 Y CA -1.917 56.462 58.100 0.466 0.000 1.046 311 Y CB 0.858 39.450 38.460 0.220 0.000 1.303 311 Y HN 0.491 nan 8.280 nan 0.000 0.460 312 I N 1.298 122.333 120.570 0.776 0.000 2.750 312 I HA 0.758 5.288 4.170 0.600 0.000 0.308 312 I C -0.501 175.901 176.117 0.475 0.000 1.016 312 I CA -0.971 60.659 61.300 0.550 0.000 1.098 312 I CB 1.474 39.737 38.000 0.439 0.000 1.279 312 I HN 0.721 nan 8.210 nan 0.000 0.454 313 S N 1.354 117.251 115.700 0.329 0.000 2.548 313 S HA 0.344 5.174 4.470 0.600 0.000 0.278 313 S C -0.336 174.362 174.600 0.163 0.000 1.150 313 S CA -0.708 57.636 58.200 0.241 0.000 0.907 313 S CB 1.917 65.278 63.200 0.269 0.000 1.108 313 S HN 0.845 nan 8.310 nan 0.000 0.459 314 S N 1.317 117.088 115.700 0.118 0.000 2.576 314 S HA 0.679 5.509 4.470 0.600 0.000 0.272 314 S C -0.277 174.369 174.600 0.078 0.000 1.352 314 S CA -0.414 57.837 58.200 0.084 0.000 1.021 314 S CB 0.585 63.816 63.200 0.051 0.000 0.887 314 S HN 0.654 nan 8.310 nan 0.000 0.542 315 V N 1.739 121.691 119.914 0.064 0.000 2.775 315 V HA 0.439 4.919 4.120 0.600 0.000 0.295 315 V C -0.017 176.092 176.094 0.024 0.000 1.226 315 V CA -0.363 61.977 62.300 0.067 0.000 0.934 315 V CB 2.089 33.978 31.823 0.111 0.000 1.056 315 V HN 1.284 nan 8.190 nan 0.000 0.436 316 T N 0.370 114.924 114.554 -0.000 0.000 2.907 316 T HA 0.682 5.392 4.350 0.600 0.000 0.284 316 T C -0.154 174.556 174.700 0.016 0.000 1.004 316 T CA -0.618 61.453 62.100 -0.049 0.000 1.063 316 T CB 1.843 70.686 68.868 -0.041 0.000 0.992 316 T HN 0.722 nan 8.240 nan 0.000 0.483 317 D N 1.342 121.754 120.400 0.021 0.000 2.399 317 D HA 0.295 5.295 4.640 0.600 0.000 0.288 317 D C 1.443 177.765 176.300 0.037 0.000 1.197 317 D CA -0.319 53.725 54.000 0.074 0.000 1.081 317 D CB -0.498 40.385 40.800 0.139 0.000 1.139 317 D HN 0.724 nan 8.370 nan 0.000 0.554 318 G N -1.635 107.188 108.800 0.037 0.000 3.314 318 G HA2 0.099 4.419 3.960 0.600 0.000 0.238 318 G HA3 0.099 4.419 3.960 0.600 0.000 0.238 318 G C -0.115 174.796 174.900 0.018 0.000 1.184 318 G CA -0.189 44.925 45.100 0.024 0.000 0.806 318 G HN 0.304 nan 8.290 nan 0.000 0.536 319 D N -0.527 119.883 120.400 0.017 0.000 2.582 319 D HA 0.202 5.202 4.640 0.600 0.000 0.246 319 D C 1.731 178.027 176.300 -0.006 0.000 1.334 319 D CA 0.349 54.355 54.000 0.010 0.000 0.805 319 D CB 0.456 41.267 40.800 0.018 0.000 1.087 319 D HN 0.233 nan 8.370 nan 0.000 0.499 320 G N 1.812 110.604 108.800 -0.014 0.000 2.189 320 G HA2 -0.351 3.969 3.960 0.600 0.000 0.267 320 G HA3 -0.351 3.969 3.960 0.600 0.000 0.267 320 G C 0.572 175.436 174.900 -0.060 0.000 0.975 320 G CA 0.564 45.647 45.100 -0.028 0.000 0.644 320 G HN 0.376 nan 8.290 nan 0.000 0.537 321 K N 1.150 121.503 120.400 -0.079 0.000 2.339 321 K HA 0.486 5.166 4.320 0.600 0.000 0.286 321 K C -0.065 176.309 176.600 -0.377 0.000 1.050 321 K CA -0.036 56.153 56.287 -0.164 0.000 0.956 321 K CB 0.255 32.704 32.500 -0.084 0.000 0.990 321 K HN 0.112 nan 8.250 nan 0.000 0.475 322 S N 3.486 118.947 115.700 -0.399 0.000 2.525 322 S HA 0.409 5.239 4.470 0.600 0.000 0.290 322 S C -1.052 173.204 174.600 -0.574 0.000 1.152 322 S CA -0.839 57.109 58.200 -0.421 0.000 1.072 322 S CB 0.699 63.802 63.200 -0.162 0.000 1.027 322 S HN 0.562 nan 8.310 nan 0.000 0.500 323 H N 1.090 120.174 119.070 0.024 0.000 2.851 323 H HA 0.354 5.269 4.556 0.599 0.000 0.372 323 H C -0.911 174.441 175.328 0.040 0.000 1.158 323 H CA -0.897 55.166 56.048 0.026 0.000 1.159 323 H CB 1.283 31.056 29.762 0.019 0.000 1.757 323 H HN 0.444 nan 8.280 nan 0.000 0.546 324 K N 2.249 122.748 120.400 0.165 0.000 2.229 324 K HA 0.294 4.974 4.320 0.600 0.000 0.247 324 K C -0.091 176.582 176.600 0.122 0.000 1.117 324 K CA -0.329 56.037 56.287 0.131 0.000 1.036 324 K CB 0.729 33.297 32.500 0.113 0.000 1.654 324 K HN 0.173 nan 8.250 nan 0.000 0.405 325 V N 1.349 121.333 119.914 0.116 0.000 2.963 325 V HA 0.157 4.637 4.120 0.600 0.000 0.306 325 V C 1.062 177.179 176.094 0.037 0.000 1.077 325 V CA -0.249 62.090 62.300 0.065 0.000 1.124 325 V CB 1.310 33.175 31.823 0.070 0.000 0.987 325 V HN 0.786 nan 8.190 nan 0.000 0.487 326 G N 1.501 110.221 108.800 -0.132 0.000 2.454 326 G HA2 0.664 4.984 3.960 0.600 0.000 0.329 326 G HA3 0.664 4.984 3.960 0.600 0.000 0.329 326 G C -1.684 172.978 174.900 -0.396 0.000 1.177 326 G CA -0.364 44.526 45.100 -0.349 0.000 0.951 326 G HN 0.488 nan 8.290 nan 0.000 0.485 327 F N 1.743 121.346 119.950 -0.578 0.000 2.557 327 F HA 0.647 5.536 4.527 0.604 0.000 0.316 327 F C -1.220 174.394 175.800 -0.310 0.000 1.141 327 F CA -1.115 56.536 58.000 -0.582 0.000 0.922 327 F CB 2.006 40.371 39.000 -1.058 0.000 1.194 327 F HN 0.420 nan 8.300 nan 0.000 0.443 328 L N 7.087 127.883 121.223 -0.711 0.000 2.505 328 L HA 0.570 5.270 4.340 0.600 0.000 0.266 328 L C -1.752 174.869 176.870 -0.416 0.000 0.954 328 L CA -0.491 54.184 54.840 -0.275 0.000 0.852 328 L CB 1.965 43.976 42.059 -0.080 0.000 1.282 328 L HN 0.879 nan 8.230 nan 0.000 0.403 329 R N 5.769 126.201 120.500 -0.113 0.000 2.387 329 R HA 0.603 5.303 4.340 0.600 0.000 0.314 329 R C -1.172 175.193 176.300 0.107 0.000 0.958 329 R CA -0.750 55.316 56.100 -0.055 0.000 0.846 329 R CB 1.286 31.630 30.300 0.074 0.000 1.147 329 R HN 0.614 nan 8.270 nan 0.000 0.447 330 I N 8.483 129.038 120.570 -0.026 0.000 2.291 330 I HA 0.214 4.745 4.170 0.600 0.000 0.290 330 I C -1.516 174.514 176.117 -0.145 0.000 1.050 330 I CA -2.707 58.547 61.300 -0.076 0.000 1.245 330 I CB 1.370 39.121 38.000 -0.416 0.000 1.405 330 I HN 0.597 nan 8.210 nan 0.000 0.478 331 P HA -0.029 nan 4.420 nan 0.000 0.216 331 P C 0.634 177.867 177.300 -0.112 0.000 1.156 331 P CA 0.992 64.062 63.100 -0.051 0.000 0.855 331 P CB 0.933 32.627 31.700 -0.011 0.000 0.786 332 T N -2.545 111.905 114.554 -0.173 0.000 2.853 332 T HA 0.427 5.137 4.350 0.600 0.000 0.311 332 T C -0.962 173.612 174.700 -0.210 0.000 1.307 332 T CA -0.417 61.592 62.100 -0.152 0.000 1.019 332 T CB 0.677 69.526 68.868 -0.032 0.000 1.264 332 T HN -0.219 nan 8.240 nan 0.000 0.497 333 Y N 1.272 121.668 120.300 0.160 0.000 2.485 333 Y HA 0.245 5.155 4.550 0.600 0.000 0.260 333 Y C 1.888 177.933 175.900 0.241 0.000 1.173 333 Y CA -0.293 58.000 58.100 0.321 0.000 1.252 333 Y CB 0.626 39.217 38.460 0.218 0.000 1.123 333 Y HN 0.576 nan 8.280 nan 0.000 0.524 334 S N 0.184 115.959 115.700 0.125 0.000 2.577 334 S HA -0.033 4.797 4.470 0.600 0.000 0.239 334 S C 1.316 175.735 174.600 -0.302 0.000 1.236 334 S CA -0.878 57.275 58.200 -0.078 0.000 1.233 334 S CB -1.273 61.873 63.200 -0.089 0.000 0.908 334 S HN 0.626 nan 8.310 nan 0.000 0.493 335 W N 1.835 122.829 121.300 -0.511 0.000 2.108 335 W HA -0.418 4.602 4.660 0.599 0.000 0.322 335 W C 0.520 176.666 176.519 -0.621 0.000 1.366 335 W CA 1.989 58.918 57.345 -0.694 0.000 1.477 335 W CB -1.373 27.426 29.460 -1.102 0.000 1.077 335 W HN 0.550 nan 8.180 nan 0.000 0.519 336 Q N 0.754 119.984 119.800 -0.950 0.000 2.482 336 Q HA -0.021 4.679 4.340 0.600 0.000 0.209 336 Q C 0.293 176.127 176.000 -0.277 0.000 0.961 336 Q CA 0.735 56.059 55.803 -0.799 0.000 0.945 336 Q CB -0.076 28.098 28.738 -0.941 0.000 1.012 336 Q HN 0.228 nan 8.270 nan 0.000 0.515 340 D N 0.689 121.109 120.400 0.035 0.000 2.981 340 D HA -0.185 4.815 4.640 0.600 0.000 0.203 340 D C -0.148 176.180 176.300 0.046 0.000 1.049 340 D CA 0.678 54.692 54.000 0.023 0.000 1.003 340 D CB -1.081 39.726 40.800 0.011 0.000 1.085 340 D HN 0.364 nan 8.370 nan 0.000 0.432 341 F N 2.982 122.906 119.950 -0.043 0.000 2.602 341 F HA 0.161 5.048 4.527 0.600 0.000 0.385 341 F C 0.525 176.316 175.800 -0.014 0.000 1.063 341 F CA -0.213 57.770 58.000 -0.029 0.000 1.233 341 F CB 0.497 39.486 39.000 -0.018 0.000 1.067 341 F HN -0.206 nan 8.300 nan 0.000 0.564 342 D N 9.354 129.302 120.400 -0.753 0.000 2.467 342 D HA 0.194 5.194 4.640 0.600 0.000 0.220 342 D C -1.770 173.885 176.300 -1.075 0.000 1.103 342 D CA -1.864 51.705 54.000 -0.719 0.000 0.886 342 D CB 1.346 41.963 40.800 -0.305 0.000 1.025 342 D HN 0.365 nan 8.370 nan 0.000 0.514 343 P HA -0.146 nan 4.420 nan 0.000 0.229 343 P C 0.825 178.009 177.300 -0.193 0.000 1.147 343 P CA 0.724 63.468 63.100 -0.592 0.000 0.766 343 P CB 0.230 31.775 31.700 -0.259 0.000 0.775 344 S N -2.693 112.883 115.700 -0.207 0.000 2.575 344 S HA 0.267 5.097 4.470 0.600 0.000 0.230 344 S C 1.427 175.996 174.600 -0.051 0.000 1.062 344 S CA 0.236 58.387 58.200 -0.081 0.000 0.913 344 S CB -0.530 62.624 63.200 -0.076 0.000 0.837 344 S HN 0.190 nan 8.310 nan 0.000 0.487 345 G N 2.949 111.700 108.800 -0.081 0.000 2.624 345 G HA2 0.529 4.849 3.960 0.600 0.000 0.217 345 G HA3 0.529 4.849 3.960 0.600 0.000 0.217 345 G C -2.412 172.487 174.900 -0.003 0.000 1.506 345 G CA -1.032 44.047 45.100 -0.035 0.000 1.072 345 G HN 0.439 nan 8.290 nan 0.000 0.568 346 P HA 0.312 nan 4.420 nan 0.000 0.277 346 P C -2.649 174.608 177.300 -0.071 0.000 1.240 346 P CA -1.092 61.975 63.100 -0.056 0.000 0.798 346 P CB 1.216 32.887 31.700 -0.049 0.000 0.979 347 P HA 0.166 nan 4.420 nan 0.000 0.278 347 P C -1.790 175.155 177.300 -0.593 0.000 1.238 347 P CA -1.753 60.908 63.100 -0.731 0.000 0.794 347 P CB 0.100 30.583 31.700 -2.028 0.000 0.955 348 P HA -0.177 nan 4.420 nan 0.000 0.218 348 P C 1.157 178.712 177.300 0.424 0.000 1.146 348 P CA 1.756 64.944 63.100 0.148 0.000 0.820 348 P CB -0.431 31.346 31.700 0.129 0.000 0.778 349 W N 0.765 122.237 121.300 0.287 0.000 2.595 349 W HA 0.133 5.153 4.660 0.599 0.000 0.257 349 W C 1.651 178.314 176.519 0.239 0.000 1.267 349 W CA 0.440 57.951 57.345 0.277 0.000 1.300 349 W CB -1.454 28.102 29.460 0.161 0.000 1.120 349 W HN -0.036 nan 8.180 nan 0.000 0.618 350 E N 0.655 120.854 120.200 -0.002 0.000 2.158 350 E HA -0.177 4.533 4.350 0.600 0.000 0.191 350 E C 1.998 178.676 176.600 0.129 0.000 0.982 350 E CA 1.109 57.550 56.400 0.068 0.000 0.823 350 E CB -0.123 29.518 29.700 -0.098 0.000 0.766 350 E HN 0.491 nan 8.360 nan 0.000 0.468 351 E N 0.095 120.408 120.200 0.189 0.000 2.107 351 E HA -0.169 4.541 4.350 0.600 0.000 0.191 351 E C 1.705 178.408 176.600 0.171 0.000 0.982 351 E CA 0.426 56.958 56.400 0.220 0.000 0.809 351 E CB -0.020 29.900 29.700 0.365 0.000 0.756 351 E HN 0.152 nan 8.360 nan 0.000 0.459 352 F N 1.339 121.304 119.950 0.025 0.000 2.126 352 F HA -0.203 4.683 4.527 0.599 0.000 0.299 352 F C 2.003 177.752 175.800 -0.086 0.000 1.096 352 F CA 1.490 59.367 58.000 -0.203 0.000 1.255 352 F CB -0.516 38.365 39.000 -0.199 0.000 0.997 352 F HN 0.091 nan 8.300 nan 0.000 0.479 353 A N 0.794 123.673 122.820 0.099 0.000 1.829 353 A HA -0.232 4.448 4.320 0.600 0.000 0.216 353 A C 2.329 179.843 177.584 -0.117 0.000 1.207 353 A CA 2.034 54.063 52.037 -0.014 0.000 0.622 353 A CB -0.874 18.150 19.000 0.041 0.000 0.846 353 A HN 0.271 nan 8.150 nan 0.000 0.447 354 K N -0.157 120.205 120.400 -0.063 0.000 2.049 354 K HA -0.229 4.451 4.320 0.600 0.000 0.219 354 K C 1.907 178.393 176.600 -0.190 0.000 1.056 354 K CA 1.974 58.211 56.287 -0.084 0.000 0.946 354 K CB -1.075 31.420 32.500 -0.008 0.000 0.723 354 K HN 0.659 nan 8.250 nan 0.000 0.453 355 I N 0.760 121.195 120.570 -0.225 0.000 2.145 355 I HA -0.319 4.211 4.170 0.600 0.000 0.244 355 I C 2.522 178.256 176.117 -0.638 0.000 1.075 355 I CA 1.385 62.425 61.300 -0.432 0.000 1.332 355 I CB -0.370 37.391 38.000 -0.399 0.000 1.033 355 I HN 0.118 nan 8.210 nan 0.000 0.410 356 I N 0.178 120.488 120.570 -0.434 0.000 2.133 356 I HA -0.307 4.223 4.170 0.600 0.000 0.238 356 I C 2.688 178.729 176.117 -0.127 0.000 1.074 356 I CA 1.400 62.567 61.300 -0.223 0.000 1.342 356 I CB -0.487 37.377 38.000 -0.227 0.000 1.053 356 I HN 0.289 nan 8.210 nan 0.000 0.404 357 Q N 0.160 119.870 119.800 -0.151 0.000 2.156 357 Q HA -0.255 4.445 4.340 0.600 0.000 0.211 357 Q C 2.315 178.225 176.000 -0.149 0.000 0.995 357 Q CA 2.175 57.910 55.803 -0.114 0.000 0.877 357 Q CB -0.410 28.257 28.738 -0.118 0.000 0.920 357 Q HN 0.407 nan 8.270 nan 0.000 0.416 358 V N 0.371 120.109 119.914 -0.292 0.000 2.220 358 V HA -0.276 4.204 4.120 0.600 0.000 0.246 358 V C 1.935 177.856 176.094 -0.288 0.000 1.049 358 V CA 2.084 64.120 62.300 -0.441 0.000 1.003 358 V CB -0.848 30.458 31.823 -0.862 0.000 0.634 358 V HN 0.351 nan 8.190 nan 0.000 0.444 359 F N 0.527 120.305 119.950 -0.287 0.000 2.085 359 F HA -0.291 4.595 4.527 0.600 0.000 0.299 359 F C 2.798 178.636 175.800 0.062 0.000 1.096 359 F CA 1.604 59.503 58.000 -0.168 0.000 1.227 359 F CB -0.491 38.325 39.000 -0.307 0.000 0.983 359 F HN 0.103 nan 8.300 nan 0.000 0.482 360 S N -0.732 115.151 115.700 0.305 0.000 2.402 360 S HA -0.178 4.652 4.470 0.600 0.000 0.233 360 S C 1.679 176.316 174.600 0.062 0.000 1.030 360 S CA 1.595 59.919 58.200 0.207 0.000 1.003 360 S CB -0.261 62.995 63.200 0.095 0.000 0.813 360 S HN 0.258 nan 8.310 nan 0.000 0.477 361 S N 0.621 116.329 115.700 0.014 0.000 2.578 361 S HA 0.301 5.131 4.470 0.600 0.000 0.231 361 S C 0.540 175.123 174.600 -0.028 0.000 0.994 361 S CA -0.457 57.727 58.200 -0.027 0.000 0.956 361 S CB 0.219 63.382 63.200 -0.062 0.000 0.870 361 S HN 0.399 nan 8.310 nan 0.000 0.494 362 N N 0.992 119.693 118.700 0.002 0.000 2.193 362 N HA 0.115 5.215 4.740 0.600 0.000 0.236 362 N C -0.713 174.843 175.510 0.076 0.000 1.347 362 N CA 0.182 53.235 53.050 0.004 0.000 0.812 362 N CB 1.685 40.122 38.487 -0.084 0.000 1.297 362 N HN 0.163 nan 8.380 nan 0.000 0.499 363 T N -0.588 114.034 114.554 0.112 0.000 2.883 363 T HA 0.343 5.053 4.350 0.600 0.000 0.301 363 T C -0.118 174.644 174.700 0.103 0.000 1.158 363 T CA -0.204 61.974 62.100 0.130 0.000 1.007 363 T CB 2.058 71.023 68.868 0.162 0.000 1.186 363 T HN -0.047 nan 8.240 nan 0.000 0.499 364 E N 0.480 120.729 120.200 0.082 0.000 2.511 364 E HA 0.534 5.244 4.350 0.600 0.000 0.209 364 E C 0.147 176.763 176.600 0.026 0.000 0.986 364 E CA -0.265 56.155 56.400 0.033 0.000 0.974 364 E CB 1.128 30.844 29.700 0.026 0.000 1.030 364 E HN 0.646 nan 8.360 nan 0.000 0.490 365 A N 0.782 123.653 122.820 0.085 0.000 2.511 365 A HA 0.664 5.344 4.320 0.600 0.000 0.293 365 A C -2.079 175.518 177.584 0.023 0.000 1.098 365 A CA -0.638 51.452 52.037 0.088 0.000 0.643 365 A CB 1.206 20.207 19.000 0.001 0.000 1.302 365 A HN 0.073 nan 8.150 nan 0.000 0.446 366 L N 1.116 122.300 121.223 -0.065 0.000 2.505 366 L HA 0.535 5.235 4.340 0.600 0.000 0.266 366 L C -1.681 175.028 176.870 -0.268 0.000 0.954 366 L CA -0.730 53.894 54.840 -0.360 0.000 0.852 366 L CB 1.461 43.098 42.059 -0.704 0.000 1.282 366 L HN 0.663 nan 8.230 nan 0.000 0.403 367 I N 5.478 125.861 120.570 -0.312 0.000 2.359 367 I HA 0.414 4.944 4.170 0.600 0.000 0.294 367 I C -0.073 175.759 176.117 -0.475 0.000 0.987 367 I CA -0.353 60.800 61.300 -0.246 0.000 1.225 367 I CB 1.689 39.664 38.000 -0.041 0.000 1.366 367 I HN 0.480 nan 8.210 nan 0.000 0.466 368 I N 4.976 125.360 120.570 -0.310 0.000 2.418 368 I HA 0.177 4.707 4.170 0.600 0.000 0.287 368 I C -0.304 175.676 176.117 -0.228 0.000 1.008 368 I CA -0.664 60.452 61.300 -0.306 0.000 1.104 368 I CB 2.013 39.991 38.000 -0.036 0.000 1.264 368 I HN 0.410 nan 8.210 nan 0.000 0.438 369 D N 6.407 126.594 120.400 -0.354 0.000 2.339 369 D HA 0.086 5.086 4.640 0.600 0.000 0.241 369 D C 0.054 176.306 176.300 -0.080 0.000 1.183 369 D CA 0.360 54.275 54.000 -0.143 0.000 0.859 369 D CB 1.104 41.855 40.800 -0.081 0.000 1.067 369 D HN 0.449 nan 8.370 nan 0.000 0.484 370 Q N 2.730 122.520 119.800 -0.017 0.000 2.135 370 Q HA 0.091 4.791 4.340 0.600 0.000 0.231 370 Q C -0.355 175.655 176.000 0.017 0.000 0.817 370 Q CA -0.200 55.585 55.803 -0.030 0.000 1.073 370 Q CB 0.614 29.353 28.738 0.002 0.000 1.176 370 Q HN 0.620 nan 8.270 nan 0.000 0.478 371 T N -1.057 113.534 114.554 0.061 0.000 2.913 371 T HA 0.278 4.988 4.350 0.600 0.000 0.287 371 T C 0.302 175.069 174.700 0.111 0.000 1.008 371 T CA -0.452 61.706 62.100 0.096 0.000 1.067 371 T CB 0.698 69.699 68.868 0.222 0.000 0.996 371 T HN 0.228 nan 8.240 nan 0.000 0.513 372 N N 1.114 119.854 118.700 0.066 0.000 2.681 372 N HA -0.163 4.937 4.740 0.600 0.000 0.259 372 N C -1.191 174.376 175.510 0.094 0.000 1.066 372 N CA 0.507 53.608 53.050 0.085 0.000 0.717 372 N CB -1.458 37.093 38.487 0.106 0.000 0.885 372 N HN 0.779 nan 8.380 nan 0.000 0.547 373 N N 0.460 119.213 118.700 0.088 0.000 2.410 373 N HA 0.339 5.439 4.740 0.600 0.000 0.287 373 N C -2.361 173.303 175.510 0.256 0.000 1.044 373 N CA -1.593 51.526 53.050 0.115 0.000 0.881 373 N CB 1.898 40.423 38.487 0.063 0.000 1.405 373 N HN -0.060 nan 8.380 nan 0.000 0.490 374 P HA 0.159 nan 4.420 nan 0.000 0.255 374 P C 0.692 178.130 177.300 0.230 0.000 1.427 374 P CA 0.383 63.639 63.100 0.259 0.000 0.863 374 P CB -0.174 31.593 31.700 0.111 0.000 1.444 375 G N -0.371 108.590 108.800 0.268 0.000 2.569 375 G HA2 0.054 4.374 3.960 0.600 0.000 0.259 375 G HA3 0.054 4.374 3.960 0.600 0.000 0.259 375 G C 0.062 175.134 174.900 0.287 0.000 1.263 375 G CA -0.247 45.014 45.100 0.268 0.000 0.928 375 G HN 0.687 nan 8.290 nan 0.000 0.572 376 G N -2.120 106.811 108.800 0.219 0.000 2.600 376 G HA2 0.572 4.892 3.960 0.600 0.000 0.103 376 G HA3 0.572 4.892 3.960 0.600 0.000 0.103 376 G C 0.025 175.020 174.900 0.158 0.000 1.090 376 G CA 0.932 46.153 45.100 0.201 0.000 1.090 376 G HN 2.256 nan 8.290 nan 0.000 0.500 377 S N 0.065 115.893 115.700 0.214 0.000 2.465 377 S HA 0.428 5.258 4.470 0.600 0.000 0.279 377 S C 1.573 176.238 174.600 0.108 0.000 1.201 377 S CA 0.188 58.491 58.200 0.172 0.000 1.053 377 S CB 1.252 64.609 63.200 0.262 0.000 0.953 377 S HN 0.985 nan 8.310 nan 0.000 0.488 378 V N 6.620 126.523 119.914 -0.020 0.000 2.392 378 V HA -0.184 4.296 4.120 0.600 0.000 0.249 378 V C 2.200 177.965 176.094 -0.549 0.000 1.059 378 V CA 2.005 64.156 62.300 -0.249 0.000 1.051 378 V CB -0.696 31.003 31.823 -0.207 0.000 0.658 378 V HN 0.863 nan 8.190 nan 0.000 0.455 379 L N -1.574 119.441 121.223 -0.347 0.000 2.056 379 L HA -0.182 4.518 4.340 0.600 0.000 0.207 379 L C 2.460 179.260 176.870 -0.117 0.000 1.078 379 L CA 1.811 56.434 54.840 -0.361 0.000 0.749 379 L CB -0.659 41.209 42.059 -0.318 0.000 0.901 379 L HN 0.410 nan 8.230 nan 0.000 0.433 380 Y N 0.369 120.604 120.300 -0.108 0.000 2.224 380 Y HA -0.260 4.650 4.550 0.599 0.000 0.289 380 Y C 2.380 178.307 175.900 0.045 0.000 1.146 380 Y CA 1.275 59.351 58.100 -0.039 0.000 1.182 380 Y CB -0.167 38.393 38.460 0.167 0.000 0.983 380 Y HN 0.028 nan 8.280 nan 0.000 0.524 381 L N -0.616 120.614 121.223 0.012 0.000 2.012 381 L HA -0.300 4.400 4.340 0.600 0.000 0.210 381 L C 2.042 178.952 176.870 0.066 0.000 1.073 381 L CA 2.165 56.964 54.840 -0.069 0.000 0.748 381 L CB -1.027 40.888 42.059 -0.239 0.000 0.891 381 L HN 0.264 nan 8.230 nan 0.000 0.431 382 Y N 0.500 120.766 120.300 -0.057 0.000 2.145 382 Y HA -0.169 4.741 4.550 0.600 0.000 0.286 382 Y C 2.870 178.823 175.900 0.089 0.000 1.145 382 Y CA 0.835 58.911 58.100 -0.039 0.000 1.148 382 Y CB -1.489 36.827 38.460 -0.241 0.000 0.981 382 Y HN 0.295 nan 8.280 nan 0.000 0.507 383 A N 0.259 123.208 122.820 0.216 0.000 1.917 383 A HA -0.186 4.494 4.320 0.600 0.000 0.219 383 A C 2.427 180.035 177.584 0.039 0.000 1.182 383 A CA 1.864 53.973 52.037 0.120 0.000 0.633 383 A CB -1.148 17.776 19.000 -0.127 0.000 0.819 383 A HN 0.454 nan 8.150 nan 0.000 0.448 384 L N -1.057 120.074 121.223 -0.153 0.000 2.027 384 L HA -0.141 4.559 4.340 0.600 0.000 0.206 384 L C 2.595 179.556 176.870 0.152 0.000 1.074 384 L CA 1.062 55.771 54.840 -0.218 0.000 0.745 384 L CB -0.686 41.011 42.059 -0.604 0.000 0.898 384 L HN 0.348 nan 8.230 nan 0.000 0.433 385 L N 0.011 121.352 121.223 0.196 0.000 2.081 385 L HA -0.170 4.530 4.340 0.600 0.000 0.212 385 L C 2.022 178.995 176.870 0.170 0.000 1.080 385 L CA 0.721 55.675 54.840 0.190 0.000 0.754 385 L CB -0.424 41.722 42.059 0.145 0.000 0.893 385 L HN 0.397 nan 8.230 nan 0.000 0.433 389 T N -1.325 113.292 114.554 0.105 0.000 2.830 389 T HA 0.328 5.038 4.350 0.600 0.000 0.322 389 T C -1.303 173.418 174.700 0.034 0.000 1.501 389 T CA -0.040 62.089 62.100 0.049 0.000 1.036 389 T CB 1.691 70.574 68.868 0.025 0.000 1.379 389 T HN 0.267 nan 8.240 nan 0.000 0.493 390 D N 1.393 121.795 120.400 0.003 0.000 2.479 390 D HA 0.196 5.196 4.640 0.600 0.000 0.218 390 D C 0.426 176.724 176.300 -0.003 0.000 1.177 390 D CA -0.324 53.673 54.000 -0.004 0.000 0.830 390 D CB 0.197 40.978 40.800 -0.031 0.000 1.014 390 D HN 0.749 nan 8.370 nan 0.000 0.503 391 R N -0.658 119.842 120.500 0.001 0.000 2.668 391 R HA 0.541 5.241 4.340 0.600 0.000 0.272 391 R C -3.268 173.034 176.300 0.004 0.000 1.019 391 R CA -1.681 54.420 56.100 0.002 0.000 0.894 391 R CB 0.970 31.261 30.300 -0.014 0.000 1.228 391 R HN -0.271 nan 8.270 nan 0.000 0.460 392 P HA 0.062 nan 4.420 nan 0.000 0.268 392 P C -0.677 176.579 177.300 -0.073 0.000 1.205 392 P CA -0.089 62.996 63.100 -0.024 0.000 0.771 392 P CB 0.786 32.492 31.700 0.011 0.000 0.858 393 L N 2.663 123.815 121.223 -0.119 0.000 2.298 393 L HA 0.287 4.987 4.340 0.600 0.000 0.284 393 L C 0.898 177.664 176.870 -0.173 0.000 1.013 393 L CA -0.884 53.879 54.840 -0.129 0.000 0.824 393 L CB 1.146 43.133 42.059 -0.120 0.000 1.221 393 L HN 0.240 nan 8.230 nan 0.000 0.418 394 E N 4.272 124.382 120.200 -0.150 0.000 2.493 394 E HA 0.144 4.854 4.350 0.600 0.000 0.255 394 E C -0.567 175.923 176.600 -0.183 0.000 0.999 394 E CA 0.298 56.602 56.400 -0.160 0.000 0.934 394 E CB 0.799 30.418 29.700 -0.135 0.000 0.940 394 E HN 0.413 nan 8.360 nan 0.000 0.473 395 L N 6.323 127.421 121.223 -0.209 0.000 2.307 395 L HA 0.343 5.043 4.340 0.600 0.000 0.282 395 L C -1.796 174.973 176.870 -0.168 0.000 1.051 395 L CA -1.972 52.744 54.840 -0.206 0.000 0.804 395 L CB 1.234 43.132 42.059 -0.268 0.000 1.197 395 L HN 0.256 nan 8.230 nan 0.000 0.431 396 P HA 0.171 nan 4.420 nan 0.000 0.275 396 P C -1.169 176.070 177.300 -0.101 0.000 1.227 396 P CA -0.386 62.604 63.100 -0.183 0.000 0.781 396 P CB 1.020 32.561 31.700 -0.265 0.000 0.906 397 K N 1.691 122.052 120.400 -0.065 0.000 2.090 397 K HA 0.363 5.043 4.320 0.600 0.000 0.249 397 K C 0.292 176.944 176.600 0.086 0.000 0.995 397 K CA -0.624 55.694 56.287 0.052 0.000 0.914 397 K CB 0.807 33.316 32.500 0.016 0.000 1.057 397 K HN 0.589 nan 8.250 nan 0.000 0.462 398 H N 1.345 120.406 119.070 -0.014 0.000 2.489 398 H HA 0.274 5.190 4.556 0.600 0.000 0.343 398 H C 0.019 175.376 175.328 0.050 0.000 1.086 398 H CA -0.938 55.126 56.048 0.027 0.000 1.198 398 H CB 1.481 31.302 29.762 0.100 0.000 1.490 398 H HN 0.270 nan 8.280 nan 0.000 0.504 402 L N 4.789 126.091 121.223 0.130 0.000 2.334 402 L HA 0.784 5.484 4.340 0.600 0.000 0.276 402 L C 0.116 177.120 176.870 0.224 0.000 1.014 402 L CA -0.516 54.426 54.840 0.170 0.000 0.815 402 L CB 2.128 44.361 42.059 0.290 0.000 1.268 402 L HN 0.684 nan 8.230 nan 0.000 0.428 403 T N -2.986 111.600 114.554 0.054 0.000 2.887 403 T HA 0.243 4.953 4.350 0.600 0.000 0.292 403 T C 0.548 175.065 174.700 -0.306 0.000 1.087 403 T CA -0.873 61.233 62.100 0.010 0.000 1.009 403 T CB 1.712 70.566 68.868 -0.023 0.000 1.203 403 T HN 0.566 nan 8.240 nan 0.000 0.518 404 Q N 0.736 120.329 119.800 -0.345 0.000 2.234 404 Q HA -0.188 4.512 4.340 0.600 0.000 0.206 404 Q C 1.341 177.131 176.000 -0.351 0.000 0.980 404 Q CA 1.832 57.320 55.803 -0.525 0.000 0.869 404 Q CB -0.794 27.773 28.738 -0.285 0.000 0.912 404 Q HN 0.822 nan 8.270 nan 0.000 0.436 405 D N 1.585 121.855 120.400 -0.217 0.000 2.116 405 D HA -0.198 4.802 4.640 0.600 0.000 0.193 405 D C 1.415 177.606 176.300 -0.181 0.000 0.998 405 D CA 1.665 55.564 54.000 -0.168 0.000 0.836 405 D CB 0.114 40.836 40.800 -0.130 0.000 0.951 405 D HN 0.271 nan 8.370 nan 0.000 0.449 406 E N -0.289 119.801 120.200 -0.183 0.000 2.077 406 E HA -0.092 4.618 4.350 0.600 0.000 0.193 406 E C 2.346 178.836 176.600 -0.184 0.000 0.989 406 E CA 0.635 56.953 56.400 -0.137 0.000 0.800 406 E CB -0.264 29.384 29.700 -0.086 0.000 0.746 406 E HN 0.169 nan 8.360 nan 0.000 0.452 407 V N 0.257 119.968 119.914 -0.338 0.000 2.282 407 V HA -0.275 4.205 4.120 0.600 0.000 0.249 407 V C 2.228 178.178 176.094 -0.240 0.000 1.057 407 V CA 1.622 63.687 62.300 -0.392 0.000 1.032 407 V CB -0.600 30.772 31.823 -0.751 0.000 0.645 407 V HN 0.152 nan 8.190 nan 0.000 0.447 408 V N -0.083 119.697 119.914 -0.225 0.000 2.407 408 V HA -0.249 4.231 4.120 0.600 0.000 0.248 408 V C 2.319 178.335 176.094 -0.131 0.000 1.055 408 V CA 2.089 64.295 62.300 -0.157 0.000 1.049 408 V CB -0.675 31.060 31.823 -0.146 0.000 0.662 408 V HN 0.592 nan 8.190 nan 0.000 0.455 409 D N 0.320 120.643 120.400 -0.129 0.000 2.123 409 D HA -0.175 4.825 4.640 0.600 0.000 0.196 409 D C 2.244 178.528 176.300 -0.026 0.000 0.992 409 D CA 1.735 55.653 54.000 -0.138 0.000 0.833 409 D CB -0.077 40.686 40.800 -0.062 0.000 0.954 409 D HN 0.458 nan 8.370 nan 0.000 0.455 410 A N 1.061 123.924 122.820 0.072 0.000 1.877 410 A HA -0.154 4.526 4.320 0.600 0.000 0.216 410 A C 2.481 180.150 177.584 0.141 0.000 1.186 410 A CA 0.983 53.123 52.037 0.172 0.000 0.620 410 A CB -0.877 18.119 19.000 -0.008 0.000 0.822 410 A HN 0.195 nan 8.150 nan 0.000 0.443 411 L N -0.516 120.722 121.223 0.025 0.000 2.012 411 L HA -0.241 4.459 4.340 0.600 0.000 0.210 411 L C 2.190 179.081 176.870 0.035 0.000 1.073 411 L CA 1.723 56.575 54.840 0.020 0.000 0.748 411 L CB -0.795 41.246 42.059 -0.030 0.000 0.891 411 L HN 0.311 nan 8.230 nan 0.000 0.431 412 D N -0.932 119.449 120.400 -0.032 0.000 2.178 412 D HA -0.196 4.804 4.640 0.600 0.000 0.201 412 D C 1.949 178.246 176.300 -0.004 0.000 0.980 412 D CA 1.167 55.118 54.000 -0.081 0.000 0.842 412 D CB -0.190 40.481 40.800 -0.214 0.000 0.948 412 D HN 0.373 nan 8.370 nan 0.000 0.472 413 W N 0.752 122.091 121.300 0.065 0.000 2.381 413 W HA -0.030 4.990 4.660 0.600 0.000 0.301 413 W C 2.270 178.839 176.519 0.084 0.000 1.205 413 W CA 0.164 57.568 57.345 0.098 0.000 1.285 413 W CB -0.259 29.298 29.460 0.162 0.000 1.133 413 W HN -0.037 nan 8.180 nan 0.000 0.521 414 L N -0.139 121.277 121.223 0.321 0.000 2.046 414 L HA -0.201 4.499 4.340 0.600 0.000 0.208 414 L C 2.594 179.549 176.870 0.142 0.000 1.077 414 L CA 1.837 56.796 54.840 0.198 0.000 0.747 414 L CB -1.423 40.720 42.059 0.139 0.000 0.896 414 L HN 0.082 nan 8.230 nan 0.000 0.432 415 T N -2.590 112.031 114.554 0.112 0.000 3.035 415 T HA -0.109 4.601 4.350 0.600 0.000 0.268 415 T C 1.768 176.519 174.700 0.085 0.000 1.109 415 T CA 0.414 62.559 62.100 0.076 0.000 1.119 415 T CB -0.073 68.820 68.868 0.043 0.000 0.900 415 T HN 0.197 nan 8.240 nan 0.000 0.503 416 L N -0.020 121.278 121.223 0.126 0.000 2.307 416 L HA 0.374 5.074 4.340 0.600 0.000 0.211 416 L C 1.455 178.416 176.870 0.151 0.000 1.099 416 L CA 1.081 56.004 54.840 0.137 0.000 0.816 416 L CB -0.096 42.072 42.059 0.181 0.000 0.952 416 L HN 0.360 nan 8.230 nan 0.000 0.455 417 L N -1.500 119.823 121.223 0.166 0.000 2.808 417 L HA 0.123 4.823 4.340 0.600 0.000 0.246 417 L C 1.788 178.713 176.870 0.092 0.000 1.153 417 L CA -0.185 54.734 54.840 0.132 0.000 0.956 417 L CB 0.249 42.397 42.059 0.149 0.000 1.270 417 L HN 0.143 nan 8.230 nan 0.000 0.528 418 E N 2.038 122.290 120.200 0.087 0.000 2.132 418 E HA -0.272 4.438 4.350 0.600 0.000 0.218 418 E C 0.282 176.911 176.600 0.048 0.000 1.058 418 E CA 2.200 58.639 56.400 0.064 0.000 0.882 418 E CB 0.030 29.763 29.700 0.055 0.000 0.774 418 E HN 0.588 nan 8.360 nan 0.000 0.467 419 N N -0.679 118.047 118.700 0.043 0.000 2.535 419 N HA 0.155 5.255 4.740 0.600 0.000 0.294 419 N C -1.469 174.058 175.510 0.028 0.000 1.408 419 N CA -0.180 52.889 53.050 0.031 0.000 0.927 419 N CB 1.673 40.176 38.487 0.027 0.000 1.276 419 N HN -0.151 nan 8.380 nan 0.000 0.505 420 V N 1.158 121.091 119.914 0.032 0.000 2.348 420 V HA 0.186 4.666 4.120 0.600 0.000 0.270 420 V C -0.079 176.020 176.094 0.008 0.000 1.037 420 V CA -0.282 62.033 62.300 0.024 0.000 0.872 420 V CB 1.109 32.953 31.823 0.035 0.000 1.002 420 V HN 0.337 nan 8.190 nan 0.000 0.464 421 D N 2.431 122.831 120.400 -0.000 0.000 2.469 421 D HA 0.147 5.147 4.640 0.600 0.000 0.215 421 D C 0.788 177.074 176.300 -0.022 0.000 1.154 421 D CA 0.263 54.256 54.000 -0.011 0.000 0.832 421 D CB 1.327 42.123 40.800 -0.008 0.000 1.008 421 D HN 0.681 nan 8.370 nan 0.000 0.506 422 T N -2.682 111.859 114.554 -0.022 0.000 2.778 422 T HA 0.269 4.979 4.350 0.600 0.000 0.293 422 T C 0.627 175.307 174.700 -0.035 0.000 1.144 422 T CA -0.636 61.446 62.100 -0.031 0.000 1.010 422 T CB 1.690 70.545 68.868 -0.023 0.000 1.325 422 T HN -0.385 nan 8.240 nan 0.000 0.515 423 N N 0.041 118.715 118.700 -0.044 0.000 2.270 423 N HA -0.016 5.084 4.740 0.600 0.000 0.181 423 N C 2.029 177.522 175.510 -0.030 0.000 1.016 423 N CA 1.100 54.120 53.050 -0.049 0.000 0.870 423 N CB -0.744 37.706 38.487 -0.063 0.000 0.979 423 N HN 0.507 nan 8.380 nan 0.000 0.431 424 V N 1.217 121.119 119.914 -0.021 0.000 2.358 424 V HA -0.151 4.329 4.120 0.600 0.000 0.246 424 V C 2.029 178.124 176.094 0.001 0.000 1.047 424 V CA 1.458 63.752 62.300 -0.009 0.000 1.035 424 V CB -0.651 31.168 31.823 -0.007 0.000 0.658 424 V HN 0.241 nan 8.190 nan 0.000 0.452 425 E N 0.669 120.870 120.200 0.001 0.000 2.110 425 E HA -0.160 4.550 4.350 0.600 0.000 0.193 425 E C 2.446 179.058 176.600 0.019 0.000 0.988 425 E CA 1.588 57.994 56.400 0.011 0.000 0.804 425 E CB -0.188 29.517 29.700 0.009 0.000 0.745 425 E HN 0.583 nan 8.360 nan 0.000 0.458 426 S N 0.595 116.301 115.700 0.009 0.000 2.343 426 S HA -0.155 4.675 4.470 0.600 0.000 0.219 426 S C 1.861 176.476 174.600 0.026 0.000 1.033 426 S CA 0.913 59.123 58.200 0.016 0.000 1.014 426 S CB -0.230 62.964 63.200 -0.010 0.000 0.915 426 S HN 0.190 nan 8.310 nan 0.000 0.435 427 R N 0.323 120.829 120.500 0.011 0.000 2.154 427 R HA -0.131 4.569 4.340 0.600 0.000 0.248 427 R C 2.252 178.573 176.300 0.034 0.000 1.155 427 R CA 1.231 57.341 56.100 0.017 0.000 0.979 427 R CB -0.460 29.843 30.300 0.004 0.000 0.869 427 R HN 0.277 nan 8.270 nan 0.000 0.452 428 L N -0.169 121.074 121.223 0.033 0.000 2.109 428 L HA -0.005 4.695 4.340 0.600 0.000 0.207 428 L C 2.036 178.938 176.870 0.054 0.000 1.086 428 L CA 1.915 56.779 54.840 0.040 0.000 0.760 428 L CB -0.393 41.685 42.059 0.032 0.000 0.910 428 L HN 0.088 nan 8.230 nan 0.000 0.437 429 A N -1.144 121.714 122.820 0.062 0.000 1.935 429 A HA 0.069 4.749 4.320 0.600 0.000 0.214 429 A C 2.034 179.684 177.584 0.110 0.000 1.178 429 A CA 1.405 53.493 52.037 0.084 0.000 0.640 429 A CB -0.398 18.658 19.000 0.094 0.000 0.825 429 A HN 0.448 nan 8.150 nan 0.000 0.447 430 L N -1.530 119.757 121.223 0.107 0.000 2.638 430 L HA 0.400 5.100 4.340 0.600 0.000 0.232 430 L C 0.996 177.925 176.870 0.098 0.000 1.099 430 L CA 0.380 55.297 54.840 0.128 0.000 0.883 430 L CB 0.081 42.220 42.059 0.134 0.000 1.136 430 L HN 0.541 nan 8.230 nan 0.000 0.492 431 G N 0.226 109.071 108.800 0.075 0.000 2.692 431 G HA2 -0.207 4.113 3.960 0.600 0.000 0.686 431 G HA3 -0.207 4.113 3.960 0.600 0.000 0.686 431 G C -0.122 174.807 174.900 0.047 0.000 1.243 431 G CA -0.364 44.776 45.100 0.067 0.000 0.782 431 G HN 0.067 nan 8.290 nan 0.000 0.625 432 D N 0.452 120.878 120.400 0.044 0.000 2.172 432 D HA -0.127 4.873 4.640 0.600 0.000 0.196 432 D C 1.464 177.762 176.300 -0.004 0.000 0.999 432 D CA 2.296 56.309 54.000 0.023 0.000 0.856 432 D CB 0.034 40.860 40.800 0.043 0.000 0.934 432 D HN 0.866 nan 8.370 nan 0.000 0.453 436 G N 0.885 108.704 108.800 -1.635 0.000 2.284 436 G HA2 -0.329 3.991 3.960 0.600 0.000 0.216 436 G HA3 -0.329 3.991 3.960 0.600 0.000 0.216 436 G C -0.224 174.391 174.900 -0.476 0.000 1.009 436 G CA -0.130 44.111 45.100 -1.432 0.000 0.625 436 G HN 0.280 nan 8.290 nan 0.000 0.501 437 Y N 3.660 123.723 120.300 -0.395 0.000 2.442 437 Y HA 0.500 5.409 4.550 0.600 0.000 0.330 437 Y C 0.982 176.760 175.900 -0.205 0.000 1.129 437 Y CA 0.669 58.646 58.100 -0.205 0.000 1.365 437 Y CB 0.700 39.128 38.460 -0.053 0.000 1.233 437 Y HN 0.146 nan 8.280 nan 0.000 0.529 438 T N 5.958 120.110 114.554 -0.670 0.000 2.853 438 T HA 0.181 4.891 4.350 0.600 0.000 0.298 438 T C -0.267 174.211 174.700 -0.369 0.000 0.978 438 T CA -0.413 61.383 62.100 -0.508 0.000 1.152 438 T CB 0.199 68.697 68.868 -0.618 0.000 0.914 438 T HN 0.403 nan 8.240 nan 0.000 0.539 439 V N 4.534 124.346 119.914 -0.170 0.000 2.488 439 V HA 0.276 4.756 4.120 0.600 0.000 0.277 439 V C 0.344 176.369 176.094 -0.114 0.000 1.046 439 V CA -0.167 62.084 62.300 -0.081 0.000 0.986 439 V CB 1.257 33.072 31.823 -0.014 0.000 0.989 439 V HN 0.852 nan 8.190 nan 0.000 0.475 440 D N 2.094 122.422 120.400 -0.121 0.000 2.687 440 D HA 0.353 5.353 4.640 0.600 0.000 0.264 440 D C 0.692 176.918 176.300 -0.124 0.000 1.091 440 D CA -0.708 53.205 54.000 -0.145 0.000 1.123 440 D CB 1.945 42.619 40.800 -0.210 0.000 1.407 440 D HN 0.314 nan 8.370 nan 0.000 0.591 441 L N 0.780 121.921 121.223 -0.137 0.000 2.109 441 L HA -0.121 4.579 4.340 0.600 0.000 0.207 441 L C 1.909 178.674 176.870 -0.175 0.000 1.086 441 L CA 1.485 56.254 54.840 -0.119 0.000 0.760 441 L CB -0.174 41.819 42.059 -0.110 0.000 0.910 441 L HN 0.447 nan 8.230 nan 0.000 0.437 442 Q N -0.020 119.627 119.800 -0.255 0.000 2.096 442 Q HA -0.189 4.511 4.340 0.600 0.000 0.204 442 Q C 1.922 177.621 176.000 -0.502 0.000 0.982 442 Q CA 2.455 58.008 55.803 -0.417 0.000 0.850 442 Q CB -0.613 27.845 28.738 -0.467 0.000 0.901 442 Q HN 0.379 nan 8.270 nan 0.000 0.422 443 V N 0.656 120.397 119.914 -0.288 0.000 2.307 443 V HA -0.253 4.227 4.120 0.600 0.000 0.245 443 V C 2.322 178.399 176.094 -0.028 0.000 1.045 443 V CA 1.795 64.002 62.300 -0.156 0.000 1.024 443 V CB -1.316 30.478 31.823 -0.048 0.000 0.651 443 V HN 0.555 nan 8.190 nan 0.000 0.449 444 A N -0.609 122.188 122.820 -0.039 0.000 1.940 444 A HA -0.240 4.440 4.320 0.600 0.000 0.219 444 A C 2.176 179.762 177.584 0.003 0.000 1.176 444 A CA 1.824 53.864 52.037 0.005 0.000 0.631 444 A CB -0.447 18.557 19.000 0.006 0.000 0.814 444 A HN 0.522 nan 8.150 nan 0.000 0.446 445 E N -0.762 119.398 120.200 -0.066 0.000 2.077 445 E HA -0.168 4.542 4.350 0.600 0.000 0.193 445 E C 1.797 178.426 176.600 0.049 0.000 0.989 445 E CA 1.133 57.501 56.400 -0.054 0.000 0.800 445 E CB -0.502 29.108 29.700 -0.151 0.000 0.746 445 E HN 0.861 nan 8.360 nan 0.000 0.452 446 Y N 0.837 121.147 120.300 0.017 0.000 2.097 446 Y HA -0.217 4.693 4.550 0.600 0.000 0.282 446 Y C 2.567 178.527 175.900 0.100 0.000 1.152 446 Y CA 0.616 58.766 58.100 0.082 0.000 1.136 446 Y CB -0.241 38.291 38.460 0.120 0.000 0.975 446 Y HN -0.011 nan 8.280 nan 0.000 0.498 447 L N -0.041 121.309 121.223 0.211 0.000 2.079 447 L HA -0.287 4.413 4.340 0.600 0.000 0.210 447 L C 2.301 179.194 176.870 0.038 0.000 1.081 447 L CA 1.525 56.321 54.840 -0.074 0.000 0.752 447 L CB -0.466 41.388 42.059 -0.342 0.000 0.896 447 L HN 0.184 nan 8.230 nan 0.000 0.433 448 K N -0.838 119.617 120.400 0.093 0.000 2.148 448 K HA -0.150 4.530 4.320 0.600 0.000 0.204 448 K C 2.438 179.111 176.600 0.122 0.000 1.050 448 K CA 1.342 57.699 56.287 0.115 0.000 0.942 448 K CB -0.109 32.444 32.500 0.089 0.000 0.724 448 K HN 0.109 nan 8.250 nan 0.000 0.446 449 S N 0.170 115.955 115.700 0.142 0.000 2.355 449 S HA -0.162 4.668 4.470 0.600 0.000 0.222 449 S C 1.742 176.419 174.600 0.128 0.000 1.031 449 S CA 0.950 59.230 58.200 0.134 0.000 0.993 449 S CB -0.365 62.940 63.200 0.175 0.000 0.859 449 S HN 0.354 nan 8.310 nan 0.000 0.453 450 F N 2.361 122.320 119.950 0.014 0.000 2.087 450 F HA -0.050 4.837 4.527 0.600 0.000 0.299 450 F C 2.222 178.029 175.800 0.012 0.000 1.100 450 F CA 1.809 59.792 58.000 -0.028 0.000 1.226 450 F CB -1.098 37.821 39.000 -0.135 0.000 0.983 450 F HN 0.281 nan 8.300 nan 0.000 0.479 451 G N -0.158 108.664 108.800 0.037 0.000 2.421 451 G HA2 -0.253 4.067 3.960 0.600 0.000 0.216 451 G HA3 -0.253 4.067 3.960 0.600 0.000 0.216 451 G C 1.844 176.713 174.900 -0.050 0.000 1.171 451 G CA 0.776 45.881 45.100 0.008 0.000 0.775 451 G HN 0.340 nan 8.290 nan 0.000 0.543 452 R N -0.007 120.491 120.500 -0.004 0.000 2.091 452 R HA -0.068 4.632 4.340 0.600 0.000 0.238 452 R C 2.897 179.176 176.300 -0.035 0.000 1.136 452 R CA 1.584 57.683 56.100 -0.001 0.000 0.959 452 R CB -0.293 30.021 30.300 0.024 0.000 0.856 452 R HN 0.474 nan 8.270 nan 0.000 0.437 453 Q N -0.048 119.706 119.800 -0.076 0.000 2.020 453 Q HA -0.140 4.560 4.340 0.600 0.000 0.202 453 Q C 2.273 178.196 176.000 -0.129 0.000 0.982 453 Q CA 1.721 57.468 55.803 -0.092 0.000 0.838 453 Q CB -0.138 28.537 28.738 -0.104 0.000 0.899 453 Q HN 0.196 nan 8.270 nan 0.000 0.423 454 V N 1.588 121.339 119.914 -0.272 0.000 2.287 454 V HA -0.272 4.208 4.120 0.600 0.000 0.248 454 V C 2.340 178.401 176.094 -0.054 0.000 1.053 454 V CA 1.626 63.787 62.300 -0.231 0.000 1.027 454 V CB -0.697 30.883 31.823 -0.405 0.000 0.646 454 V HN 0.325 nan 8.190 nan 0.000 0.447 455 L N 0.359 121.554 121.223 -0.047 0.000 2.042 455 L HA -0.220 4.480 4.340 0.600 0.000 0.210 455 L C 2.473 179.409 176.870 0.109 0.000 1.076 455 L CA 2.122 56.990 54.840 0.047 0.000 0.749 455 L CB -0.783 41.291 42.059 0.026 0.000 0.893 455 L HN 0.438 nan 8.230 nan 0.000 0.432 456 N N -0.369 118.361 118.700 0.050 0.000 2.244 456 N HA -0.159 4.941 4.740 0.600 0.000 0.183 456 N C 1.809 177.355 175.510 0.060 0.000 1.016 456 N CA 1.433 54.514 53.050 0.051 0.000 0.866 456 N CB -0.174 38.326 38.487 0.022 0.000 0.980 456 N HN 0.267 nan 8.380 nan 0.000 0.430 457 C N -0.643 118.697 119.300 0.066 0.000 2.435 457 C HA -0.001 4.819 4.460 0.600 0.000 0.279 457 C C 2.333 177.386 174.990 0.105 0.000 1.321 457 C CA -0.132 58.925 59.018 0.066 0.000 1.752 457 C CB -1.545 26.232 27.740 0.062 0.000 1.959 457 C HN 0.612 nan 8.230 nan 0.000 0.500 458 W N 2.306 123.587 121.300 -0.032 0.000 2.380 458 W HA -0.183 4.837 4.660 0.600 0.000 0.317 458 W C 2.586 179.097 176.519 -0.014 0.000 1.196 458 W CA 2.153 59.484 57.345 -0.023 0.000 1.307 458 W CB -0.611 28.833 29.460 -0.027 0.000 1.157 458 W HN 0.452 nan 8.180 nan 0.000 0.483 459 S N 0.630 116.375 115.700 0.074 0.000 2.399 459 S HA -0.205 4.625 4.470 0.600 0.000 0.231 459 S C 1.586 176.129 174.600 -0.094 0.000 1.022 459 S CA 1.411 59.592 58.200 -0.031 0.000 0.983 459 S CB -0.621 62.612 63.200 0.056 0.000 0.803 459 S HN 0.297 nan 8.310 nan 0.000 0.480 460 K N 0.676 121.039 120.400 -0.062 0.000 2.459 460 K HA 0.216 4.896 4.320 0.600 0.000 0.193 460 K C 1.411 177.948 176.600 -0.105 0.000 1.030 460 K CA 0.427 56.676 56.287 -0.064 0.000 1.026 460 K CB -0.262 32.222 32.500 -0.027 0.000 0.809 460 K HN 0.607 nan 8.250 nan 0.000 0.504 461 G N 2.303 110.994 108.800 -0.181 0.000 2.176 461 G HA2 -0.261 4.059 3.960 0.600 0.000 0.253 461 G HA3 -0.261 4.059 3.960 0.600 0.000 0.253 461 G C 0.015 174.837 174.900 -0.130 0.000 0.979 461 G CA 0.305 45.276 45.100 -0.216 0.000 0.641 461 G HN 0.404 nan 8.290 nan 0.000 0.530 462 D N 1.009 121.368 120.400 -0.068 0.000 2.662 462 D HA 0.287 5.287 4.640 0.600 0.000 0.228 462 D C 1.857 178.162 176.300 0.009 0.000 1.093 462 D CA 0.273 54.262 54.000 -0.019 0.000 1.075 462 D CB -0.889 39.913 40.800 0.003 0.000 1.122 462 D HN 0.710 nan 8.370 nan 0.000 0.475 463 I N -2.281 118.283 120.570 -0.010 0.000 4.139 463 I HA 0.254 4.784 4.170 0.600 0.000 0.335 463 I C 1.165 177.317 176.117 0.057 0.000 1.327 463 I CA -0.341 60.992 61.300 0.054 0.000 1.112 463 I CB 0.473 38.498 38.000 0.041 0.000 1.058 463 I HN -0.140 nan 8.210 nan 0.000 0.396 464 E N 1.796 122.013 120.200 0.029 0.000 2.033 464 E HA 0.107 4.817 4.350 0.600 0.000 0.189 464 E C 0.400 177.020 176.600 0.034 0.000 0.979 464 E CA 0.975 57.395 56.400 0.033 0.000 0.802 464 E CB 0.425 30.140 29.700 0.026 0.000 0.763 464 E HN 0.353 nan 8.360 nan 0.000 0.449 465 L N 1.225 122.468 121.223 0.034 0.000 2.440 465 L HA 0.135 4.835 4.340 0.600 0.000 0.261 465 L C -0.313 176.582 176.870 0.041 0.000 1.382 465 L CA -0.349 54.509 54.840 0.030 0.000 0.871 465 L CB 0.635 42.712 42.059 0.029 0.000 1.052 465 L HN -0.045 nan 8.230 nan 0.000 0.509 466 S N 0.676 116.405 115.700 0.048 0.000 2.548 466 S HA -0.006 4.824 4.470 0.600 0.000 0.266 466 S C 0.582 175.211 174.600 0.048 0.000 1.374 466 S CA 0.524 58.754 58.200 0.050 0.000 0.997 466 S CB 0.086 63.321 63.200 0.058 0.000 0.855 466 S HN 0.720 nan 8.310 nan 0.000 0.534 467 T N 2.891 117.469 114.554 0.039 0.000 2.919 467 T HA 0.336 5.046 4.350 0.600 0.000 0.302 467 T C -2.417 172.308 174.700 0.041 0.000 1.031 467 T CA -1.746 60.375 62.100 0.035 0.000 1.127 467 T CB -0.044 68.838 68.868 0.024 0.000 0.952 467 T HN 0.653 nan 8.240 nan 0.000 0.540 468 P HA 0.092 nan 4.420 nan 0.000 0.260 468 P C -0.889 176.441 177.300 0.050 0.000 1.172 468 P CA 0.526 63.654 63.100 0.046 0.000 0.760 468 P CB 0.140 31.851 31.700 0.017 0.000 0.773 469 I N 5.667 126.288 120.570 0.084 0.000 2.569 469 I HA 0.312 4.842 4.170 0.600 0.000 0.290 469 I C -2.267 173.925 176.117 0.125 0.000 1.088 469 I CA -2.946 58.409 61.300 0.091 0.000 1.047 469 I CB 3.096 41.145 38.000 0.080 0.000 1.237 469 I HN 0.145 nan 8.210 nan 0.000 0.421 470 P HA 0.197 nan 4.420 nan 0.000 0.279 470 P C -0.677 176.607 177.300 -0.026 0.000 1.239 470 P CA -0.312 62.804 63.100 0.028 0.000 0.789 470 P CB 0.961 32.638 31.700 -0.038 0.000 0.933 471 L N 4.208 125.304 121.223 -0.211 0.000 2.499 471 L HA 0.019 4.719 4.340 0.600 0.000 0.273 471 L C 1.053 177.562 176.870 -0.602 0.000 1.195 471 L CA 0.301 54.826 54.840 -0.524 0.000 0.882 471 L CB -0.974 40.753 42.059 -0.554 0.000 1.133 471 L HN 0.523 nan 8.230 nan 0.000 0.483 472 F N 1.442 120.698 119.950 -1.157 0.000 2.825 472 F HA -0.308 4.579 4.527 0.600 0.000 0.358 472 F C 1.612 177.055 175.800 -0.595 0.000 0.639 472 F CA 0.838 58.089 58.000 -1.249 0.000 1.153 472 F CB -1.756 36.327 39.000 -1.528 0.000 1.610 472 F HN 0.796 nan 8.300 nan 0.000 0.305 473 G N -1.248 107.487 108.800 -0.108 0.000 2.199 473 G HA2 -0.340 3.980 3.960 0.600 0.000 0.254 473 G HA3 -0.340 3.980 3.960 0.600 0.000 0.254 473 G C 0.141 174.972 174.900 -0.116 0.000 0.982 473 G CA -0.092 45.089 45.100 0.134 0.000 0.632 473 G HN 0.326 nan 8.290 nan 0.000 0.529 474 F N 2.569 122.153 119.950 -0.611 0.000 2.504 474 F HA 0.267 5.154 4.527 0.600 0.000 0.365 474 F C 1.678 176.946 175.800 -0.886 0.000 1.140 474 F CA -0.314 56.972 58.000 -1.191 0.000 1.077 474 F CB 0.231 38.791 39.000 -0.734 0.000 1.106 474 F HN 0.248 nan 8.300 nan 0.000 0.578 475 E N 2.578 122.287 120.200 -0.818 0.000 2.216 475 E HA -0.081 4.629 4.350 0.600 0.000 0.192 475 E C 0.400 176.818 176.600 -0.303 0.000 0.988 475 E CA 0.719 56.920 56.400 -0.331 0.000 0.834 475 E CB 0.282 29.914 29.700 -0.115 0.000 0.772 475 E HN 0.604 nan 8.360 nan 0.000 0.479 476 K N -0.111 120.050 120.400 -0.398 0.000 2.551 476 K HA 0.359 5.039 4.320 0.600 0.000 0.269 476 K C -0.912 175.379 176.600 -0.516 0.000 0.949 476 K CA -0.781 55.277 56.287 -0.381 0.000 0.849 476 K CB 1.486 33.822 32.500 -0.273 0.000 1.411 476 K HN -0.250 nan 8.250 nan 0.000 0.432 477 I N 3.282 123.602 120.570 -0.416 0.000 2.396 477 I HA 0.152 4.682 4.170 0.600 0.000 0.289 477 I C 0.046 176.029 176.117 -0.224 0.000 1.056 477 I CA -0.163 60.969 61.300 -0.281 0.000 1.365 477 I CB 0.148 38.036 38.000 -0.186 0.000 1.407 477 I HN 0.549 nan 8.210 nan 0.000 0.509 478 H N 7.310 126.429 119.070 0.082 0.000 2.473 478 H HA 0.318 5.234 4.556 0.600 0.000 0.327 478 H C -2.023 173.282 175.328 -0.037 0.000 1.105 478 H CA -1.939 54.104 56.048 -0.009 0.000 1.280 478 H CB 1.141 30.866 29.762 -0.062 0.000 1.450 478 H HN 0.307 nan 8.280 nan 0.000 0.492 479 P HA -0.084 nan 4.420 nan 0.000 0.266 479 P C 0.363 177.691 177.300 0.047 0.000 1.195 479 P CA 0.109 63.251 63.100 0.071 0.000 0.768 479 P CB 0.679 32.412 31.700 0.056 0.000 0.838 480 H N 5.756 124.808 119.070 -0.029 0.000 3.038 480 H HA -0.018 4.898 4.556 0.600 0.000 0.338 480 H C -1.152 174.144 175.328 -0.054 0.000 1.041 480 H CA -1.014 54.997 56.048 -0.061 0.000 1.394 480 H CB 0.474 30.232 29.762 -0.008 0.000 1.357 480 H HN 0.309 nan 8.280 nan 0.000 0.600 481 P HA -0.029 nan 4.420 nan 0.000 0.233 481 P C 0.655 178.055 177.300 0.167 0.000 1.167 481 P CA 1.075 64.245 63.100 0.116 0.000 0.770 481 P CB 0.555 32.257 31.700 0.003 0.000 0.837 482 R N -0.977 119.701 120.500 0.296 0.000 2.412 482 R HA 0.235 4.935 4.340 0.600 0.000 0.212 482 R C 0.312 176.540 176.300 -0.119 0.000 0.878 482 R CA 0.140 56.256 56.100 0.027 0.000 1.022 482 R CB 1.090 31.404 30.300 0.024 0.000 1.265 482 R HN 0.015 nan 8.270 nan 0.000 0.620 483 V N 1.445 121.194 119.914 -0.276 0.000 2.483 483 V HA 0.425 4.905 4.120 0.600 0.000 0.297 483 V C -1.884 174.175 176.094 -0.059 0.000 1.027 483 V CA -0.416 61.767 62.300 -0.195 0.000 0.855 483 V CB 1.755 33.410 31.823 -0.281 0.000 0.995 483 V HN 0.142 nan 8.190 nan 0.000 0.424 484 Q N 5.964 125.764 119.800 0.000 0.000 2.483 484 Q HA 0.314 5.014 4.340 0.600 0.000 0.245 484 Q C -1.698 174.339 176.000 0.061 0.000 0.902 484 Q CA -0.464 55.368 55.803 0.048 0.000 0.767 484 Q CB 2.360 31.113 28.738 0.026 0.000 1.341 484 Q HN 0.878 nan 8.270 nan 0.000 0.453 485 Y N 1.987 122.278 120.300 -0.015 0.000 2.496 485 Y HA 0.061 4.971 4.550 0.601 0.000 0.334 485 Y C 0.883 176.767 175.900 -0.026 0.000 1.080 485 Y CA 0.754 58.839 58.100 -0.026 0.000 1.355 485 Y CB 0.782 39.224 38.460 -0.029 0.000 1.193 485 Y HN 0.674 nan 8.280 nan 0.000 0.523 486 S N 3.068 118.482 115.700 -0.477 0.000 2.603 486 S HA 0.299 5.129 4.470 0.600 0.000 0.232 486 S C -0.004 174.361 174.600 -0.392 0.000 1.016 486 S CA -0.571 57.440 58.200 -0.314 0.000 0.976 486 S CB -0.008 63.069 63.200 -0.204 0.000 0.921 486 S HN 0.539 nan 8.310 nan 0.000 0.516 487 K N 3.051 122.997 120.400 -0.756 0.000 2.126 487 K HA 0.379 5.059 4.320 0.600 0.000 0.257 487 K C -2.626 173.861 176.600 -0.189 0.000 1.007 487 K CA -2.236 53.768 56.287 -0.471 0.000 0.928 487 K CB -0.135 32.048 32.500 -0.529 0.000 1.013 487 K HN 0.120 nan 8.250 nan 0.000 0.473 488 P HA -0.093 nan 4.420 nan 0.000 0.268 488 P C -0.550 176.798 177.300 0.080 0.000 1.189 488 P CA 0.836 63.927 63.100 -0.014 0.000 0.771 488 P CB 0.472 32.145 31.700 -0.044 0.000 0.822 489 I N 0.630 121.228 120.570 0.046 0.000 2.769 489 I HA 0.328 4.858 4.170 0.600 0.000 0.298 489 I C -0.340 175.777 176.117 0.001 0.000 1.128 489 I CA -0.825 60.498 61.300 0.038 0.000 1.031 489 I CB 2.446 40.480 38.000 0.056 0.000 1.235 489 I HN 0.361 nan 8.210 nan 0.000 0.423 490 C N 5.897 125.186 119.300 -0.018 0.000 2.441 490 C HA 0.764 5.584 4.460 0.600 0.000 0.318 490 C C -0.531 174.465 174.990 0.010 0.000 1.222 490 C CA -0.206 58.810 59.018 -0.003 0.000 1.474 490 C CB 0.999 28.730 27.740 -0.016 0.000 2.125 490 C HN 0.535 nan 8.230 nan 0.000 0.479 491 V N 7.392 127.338 119.914 0.053 0.000 2.448 491 V HA 0.454 4.934 4.120 0.600 0.000 0.295 491 V C -0.211 175.935 176.094 0.088 0.000 1.025 491 V CA -0.376 61.983 62.300 0.098 0.000 0.859 491 V CB 1.565 33.492 31.823 0.172 0.000 0.988 491 V HN 0.755 nan 8.190 nan 0.000 0.431 492 L N 6.682 127.957 121.223 0.087 0.000 2.289 492 L HA 0.707 5.407 4.340 0.600 0.000 0.285 492 L C -0.307 176.616 176.870 0.088 0.000 1.049 492 L CA -0.323 54.585 54.840 0.113 0.000 0.804 492 L CB 1.164 43.325 42.059 0.171 0.000 1.195 492 L HN 0.672 nan 8.230 nan 0.000 0.428 493 I N 0.794 121.396 120.570 0.054 0.000 2.722 493 I HA 0.547 5.077 4.170 0.600 0.000 0.295 493 I C -1.118 174.957 176.117 -0.069 0.000 1.161 493 I CA -0.556 60.745 61.300 0.001 0.000 1.032 493 I CB 2.169 40.168 38.000 -0.002 0.000 1.244 493 I HN 0.783 nan 8.210 nan 0.000 0.421 494 N N 3.381 122.019 118.700 -0.103 0.000 3.294 494 N HA 0.337 5.437 4.740 0.600 0.000 0.355 494 N C 0.102 175.487 175.510 -0.209 0.000 1.497 494 N CA -0.624 52.331 53.050 -0.160 0.000 0.707 494 N CB 0.681 39.083 38.487 -0.142 0.000 1.732 494 N HN 0.732 nan 8.380 nan 0.000 0.640 495 E N -0.377 119.693 120.200 -0.216 0.000 2.489 495 E HA -0.073 4.637 4.350 0.600 0.000 0.193 495 E C -0.085 176.245 176.600 -0.449 0.000 1.057 495 E CA 0.704 56.931 56.400 -0.288 0.000 0.866 495 E CB -0.150 29.439 29.700 -0.185 0.000 0.916 495 E HN 0.593 nan 8.360 nan 0.000 0.500 496 Q N 1.326 120.894 119.800 -0.387 0.000 2.465 496 Q HA 0.209 4.909 4.340 0.600 0.000 0.361 496 Q C -0.918 174.692 176.000 -0.651 0.000 0.957 496 Q CA -0.129 55.401 55.803 -0.454 0.000 1.065 496 Q CB 0.544 29.256 28.738 -0.042 0.000 1.274 496 Q HN 0.091 nan 8.270 nan 0.000 0.421 497 D N 0.574 120.362 120.400 -1.020 0.000 2.593 497 D HA 0.394 5.394 4.640 0.600 0.000 0.251 497 D C -0.745 174.979 176.300 -0.960 0.000 1.140 497 D CA -0.145 53.450 54.000 -0.674 0.000 0.855 497 D CB 1.025 41.631 40.800 -0.323 0.000 1.267 497 D HN 0.002 nan 8.370 nan 0.000 0.532 498 F N 0.149 120.003 119.950 -0.159 0.000 2.654 498 F HA 0.321 5.208 4.527 0.600 0.000 0.334 498 F C 1.869 177.507 175.800 -0.269 0.000 1.078 498 F CA -0.752 57.100 58.000 -0.247 0.000 0.986 498 F CB 0.704 39.556 39.000 -0.247 0.000 1.362 498 F HN 0.361 nan 8.300 nan 0.000 0.498 499 S N -0.076 115.511 115.700 -0.189 0.000 4.152 499 S HA -0.433 4.397 4.470 0.600 0.000 0.538 499 S C 1.563 175.672 174.600 -0.819 0.000 1.122 499 S CA 1.812 59.781 58.200 -0.385 0.000 3.542 499 S CB -2.021 61.178 63.200 -0.001 0.000 2.163 499 S HN 0.803 nan 8.310 nan 0.000 0.456 500 C N 3.333 122.330 119.300 -0.506 0.000 2.432 500 C HA 0.453 5.273 4.460 0.600 0.000 0.280 500 C C 3.168 177.905 174.990 -0.422 0.000 1.353 500 C CA 0.671 59.353 59.018 -0.560 0.000 1.766 500 C CB -2.063 25.430 27.740 -0.411 0.000 1.924 500 C HN 0.931 nan 8.230 nan 0.000 0.509 501 A N -0.480 122.264 122.820 -0.126 0.000 2.252 501 A HA -0.022 4.658 4.320 0.600 0.000 0.207 501 A C 1.627 179.186 177.584 -0.042 0.000 1.194 501 A CA 0.988 53.062 52.037 0.062 0.000 0.809 501 A CB -0.360 18.715 19.000 0.126 0.000 0.814 501 A HN 0.601 nan 8.150 nan 0.000 0.482 502 D N -1.149 119.154 120.400 -0.162 0.000 2.490 502 D HA 0.086 5.086 4.640 0.600 0.000 0.244 502 D C 1.506 177.880 176.300 0.125 0.000 0.979 502 D CA 0.522 54.468 54.000 -0.091 0.000 0.924 502 D CB -0.042 40.649 40.800 -0.182 0.000 1.075 502 D HN 0.544 nan 8.370 nan 0.000 0.488 503 F N 0.827 120.767 119.950 -0.017 0.000 2.051 503 F HA -0.180 4.708 4.527 0.601 0.000 0.296 503 F C 2.407 178.217 175.800 0.016 0.000 1.122 503 F CA 0.319 58.314 58.000 -0.008 0.000 1.201 503 F CB -0.492 38.512 39.000 0.007 0.000 0.978 503 F HN -0.107 nan 8.300 nan 0.000 0.472 504 F N 2.759 122.730 119.950 0.036 0.000 2.054 504 F HA -0.269 4.618 4.527 0.600 0.000 0.294 504 F C -0.442 175.376 175.800 0.031 0.000 1.126 504 F CA 2.365 60.365 58.000 0.001 0.000 1.226 504 F CB -1.977 37.019 39.000 -0.006 0.000 0.947 504 F HN -0.191 nan 8.300 nan 0.000 0.509 505 P HA -0.156 nan 4.420 nan 0.000 0.217 505 P C 2.069 179.322 177.300 -0.078 0.000 1.150 505 P CA 1.996 65.091 63.100 -0.008 0.000 0.832 505 P CB -0.389 31.361 31.700 0.083 0.000 0.787 506 V N 0.116 120.014 119.914 -0.026 0.000 2.358 506 V HA -0.160 4.320 4.120 0.600 0.000 0.246 506 V C 2.535 178.569 176.094 -0.099 0.000 1.047 506 V CA 1.605 63.868 62.300 -0.061 0.000 1.035 506 V CB -0.901 30.910 31.823 -0.021 0.000 0.658 506 V HN -0.110 nan 8.190 nan 0.000 0.452 507 V N 0.246 120.106 119.914 -0.090 0.000 2.295 507 V HA -0.249 4.231 4.120 0.600 0.000 0.246 507 V C 2.435 178.436 176.094 -0.156 0.000 1.049 507 V CA 2.459 64.685 62.300 -0.123 0.000 1.024 507 V CB -0.565 31.199 31.823 -0.098 0.000 0.648 507 V HN 0.523 nan 8.190 nan 0.000 0.447 508 L N -0.355 120.739 121.223 -0.215 0.000 2.201 508 L HA -0.181 4.519 4.340 0.600 0.000 0.212 508 L C 2.473 179.272 176.870 -0.118 0.000 1.105 508 L CA 1.610 56.325 54.840 -0.209 0.000 0.775 508 L CB -0.481 41.377 42.059 -0.336 0.000 0.913 508 L HN 0.343 nan 8.230 nan 0.000 0.440 509 K N 0.317 120.647 120.400 -0.117 0.000 2.044 509 K HA -0.124 4.556 4.320 0.600 0.000 0.204 509 K C 1.549 178.107 176.600 -0.070 0.000 1.045 509 K CA 1.329 57.563 56.287 -0.089 0.000 0.951 509 K CB 0.115 32.505 32.500 -0.184 0.000 0.738 509 K HN 0.067 nan 8.250 nan 0.000 0.443 510 D N 0.708 121.039 120.400 -0.114 0.000 2.265 510 D HA -0.127 4.873 4.640 0.600 0.000 0.208 510 D C 1.088 177.320 176.300 -0.114 0.000 0.977 510 D CA 0.884 54.800 54.000 -0.140 0.000 0.871 510 D CB -0.061 40.619 40.800 -0.200 0.000 0.925 510 D HN 0.241 nan 8.370 nan 0.000 0.485 511 N N 0.611 119.253 118.700 -0.095 0.000 2.280 511 N HA -0.044 5.056 4.740 0.600 0.000 0.192 511 N C -0.631 174.849 175.510 -0.049 0.000 1.109 511 N CA 0.291 53.294 53.050 -0.079 0.000 0.855 511 N CB 0.512 38.944 38.487 -0.091 0.000 0.974 511 N HN 0.054 nan 8.380 nan 0.000 0.482 512 D N 0.210 120.594 120.400 -0.026 0.000 2.718 512 D HA -0.186 4.814 4.640 0.600 0.000 0.242 512 D C 0.844 177.131 176.300 -0.021 0.000 1.123 512 D CA 0.331 54.331 54.000 -0.001 0.000 0.690 512 D CB -0.609 40.187 40.800 -0.008 0.000 1.059 512 D HN 0.299 nan 8.370 nan 0.000 0.429 513 R N -0.529 119.953 120.500 -0.029 0.000 2.254 513 R HA 0.401 5.101 4.340 0.600 0.000 0.193 513 R C 0.664 176.947 176.300 -0.028 0.000 0.929 513 R CA 1.084 57.161 56.100 -0.039 0.000 1.038 513 R CB 0.776 31.042 30.300 -0.058 0.000 1.009 513 R HN 0.319 nan 8.270 nan 0.000 0.512 514 A N 0.463 123.277 122.820 -0.010 0.000 2.566 514 A HA 0.429 5.109 4.320 0.600 0.000 0.292 514 A C -1.508 176.118 177.584 0.069 0.000 1.112 514 A CA -0.655 51.386 52.037 0.007 0.000 0.707 514 A CB 1.323 20.313 19.000 -0.016 0.000 1.302 514 A HN 0.088 nan 8.150 nan 0.000 0.409 515 L N 1.739 122.989 121.223 0.045 0.000 2.276 515 L HA 0.550 5.250 4.340 0.600 0.000 0.286 515 L C -1.117 175.874 176.870 0.201 0.000 1.061 515 L CA -0.193 54.697 54.840 0.084 0.000 0.807 515 L CB 0.361 42.404 42.059 -0.027 0.000 1.177 515 L HN 0.622 nan 8.230 nan 0.000 0.429 516 I N 6.057 126.890 120.570 0.438 0.000 2.355 516 I HA 0.357 4.887 4.170 0.600 0.000 0.288 516 I C -0.349 175.832 176.117 0.106 0.000 0.999 516 I CA -0.569 60.822 61.300 0.150 0.000 1.163 516 I CB 1.731 39.706 38.000 -0.042 0.000 1.316 516 I HN 0.303 nan 8.210 nan 0.000 0.454 517 V N 3.657 123.616 119.914 0.075 0.000 2.864 517 V HA 1.042 5.522 4.120 0.600 0.000 0.314 517 V C 0.369 176.502 176.094 0.066 0.000 1.073 517 V CA -0.343 61.995 62.300 0.063 0.000 0.956 517 V CB 1.145 32.995 31.823 0.046 0.000 1.023 517 V HN 1.011 nan 8.190 nan 0.000 0.435 518 G N 2.341 111.174 108.800 0.056 0.000 2.204 518 G HA2 0.340 4.660 3.960 0.600 0.000 0.153 518 G HA3 0.340 4.660 3.960 0.600 0.000 0.153 518 G C -0.300 174.566 174.900 -0.057 0.000 1.295 518 G CA 0.201 45.309 45.100 0.013 0.000 1.257 518 G HN 1.521 nan 8.290 nan 0.000 0.495 519 T N -1.579 112.908 114.554 -0.110 0.000 2.916 519 T HA 0.724 5.434 4.350 0.600 0.000 0.292 519 T C 0.239 174.875 174.700 -0.107 0.000 1.064 519 T CA -0.045 61.989 62.100 -0.110 0.000 1.011 519 T CB 2.376 71.155 68.868 -0.148 0.000 1.152 519 T HN 0.905 nan 8.240 nan 0.000 0.510 520 R N 0.951 121.395 120.500 -0.094 0.000 2.644 520 R HA 0.137 4.837 4.340 0.600 0.000 0.265 520 R C 0.464 176.678 176.300 -0.144 0.000 0.985 520 R CA 0.462 56.503 56.100 -0.099 0.000 1.097 520 R CB -0.007 30.248 30.300 -0.075 0.000 0.931 520 R HN 0.932 nan 8.270 nan 0.000 0.419 521 T N 0.905 115.364 114.554 -0.159 0.000 2.847 521 T HA 0.393 5.103 4.350 0.600 0.000 0.279 521 T C 1.455 175.970 174.700 -0.310 0.000 0.984 521 T CA -0.421 61.533 62.100 -0.243 0.000 0.988 521 T CB 1.459 70.202 68.868 -0.210 0.000 1.040 521 T HN 0.673 nan 8.240 nan 0.000 0.528 522 A N 0.827 123.332 122.820 -0.525 0.000 1.859 522 A HA 0.315 4.995 4.320 0.600 0.000 0.218 522 A C 1.843 179.214 177.584 -0.356 0.000 1.209 522 A CA 1.682 53.320 52.037 -0.665 0.000 0.639 522 A CB -1.591 16.723 19.000 -1.145 0.000 0.835 522 A HN 2.447 nan 8.150 nan 0.000 0.450 523 G N -2.972 105.684 108.800 -0.239 0.000 2.468 523 G HA2 0.350 4.670 3.960 0.600 0.000 0.143 523 G HA3 0.350 4.670 3.960 0.600 0.000 0.143 523 G C -0.010 174.896 174.900 0.010 0.000 1.065 523 G CA 0.114 45.172 45.100 -0.070 0.000 0.776 523 G HN 1.621 nan 8.290 nan 0.000 0.486 524 A N 0.586 123.368 122.820 -0.064 0.000 3.079 524 A HA 0.734 5.414 4.320 0.600 0.000 0.315 524 A C 1.045 178.572 177.584 -0.094 0.000 1.334 524 A CA 0.441 52.417 52.037 -0.101 0.000 1.048 524 A CB 0.142 18.963 19.000 -0.298 0.000 1.156 524 A HN 1.722 nan 8.150 nan 0.000 0.523 525 G N 0.768 109.542 108.800 -0.044 0.000 3.064 525 G HA2 0.535 4.855 3.960 0.600 0.000 0.286 525 G HA3 0.535 4.855 3.960 0.600 0.000 0.286 525 G C 0.314 175.220 174.900 0.011 0.000 0.834 525 G CA 0.340 45.457 45.100 0.030 0.000 1.856 525 G HN 1.355 nan 8.290 nan 0.000 0.559 526 G N 0.950 109.861 108.800 0.186 0.000 2.376 526 G HA2 0.479 4.799 3.960 0.600 0.000 0.302 526 G HA3 0.479 4.799 3.960 0.600 0.000 0.302 526 G C -0.496 174.579 174.900 0.293 0.000 1.586 526 G CA -0.943 44.246 45.100 0.149 0.000 0.907 526 G HN 0.767 nan 8.290 nan 0.000 0.655 527 F N 0.649 120.790 119.950 0.318 0.000 2.403 527 F HA 0.780 5.666 4.527 0.600 0.000 0.320 527 F C 0.587 176.389 175.800 0.003 0.000 1.176 527 F CA -1.008 57.099 58.000 0.177 0.000 1.206 527 F CB 0.579 39.654 39.000 0.126 0.000 1.235 527 F HN 0.539 nan 8.300 nan 0.000 0.565 528 V N 0.388 120.381 119.914 0.132 0.000 2.975 528 V HA 0.805 5.285 4.120 0.600 0.000 0.318 528 V C -0.752 175.476 176.094 0.225 0.000 1.077 528 V CA -1.161 61.067 62.300 -0.119 0.000 1.000 528 V CB 1.298 32.810 31.823 -0.518 0.000 1.066 528 V HN 1.053 nan 8.190 nan 0.000 0.452 529 F N -0.322 119.641 119.950 0.022 0.000 2.619 529 F HA 0.713 5.601 4.527 0.601 0.000 0.308 529 F C -1.017 174.793 175.800 0.017 0.000 1.097 529 F CA -1.089 56.942 58.000 0.052 0.000 0.953 529 F CB 1.572 40.640 39.000 0.113 0.000 1.287 529 F HN 0.417 nan 8.300 nan 0.000 0.446 530 N N 1.941 120.766 118.700 0.208 0.000 2.400 530 N HA 0.567 5.667 4.740 0.600 0.000 0.288 530 N C -1.405 174.242 175.510 0.229 0.000 1.024 530 N CA -0.536 52.580 53.050 0.110 0.000 0.894 530 N CB 2.699 41.216 38.487 0.049 0.000 1.173 530 N HN 0.518 nan 8.380 nan 0.000 0.487 531 V N 2.371 122.417 119.914 0.219 0.000 2.417 531 V HA 0.361 4.841 4.120 0.600 0.000 0.291 531 V C -0.257 176.037 176.094 0.333 0.000 1.024 531 V CA -0.682 61.803 62.300 0.308 0.000 0.861 531 V CB 1.447 33.481 31.823 0.351 0.000 0.985 531 V HN 0.550 nan 8.190 nan 0.000 0.436 532 Q N 4.414 124.416 119.800 0.336 0.000 2.387 532 Q HA 0.900 5.600 4.340 0.600 0.000 0.273 532 Q C -0.990 175.278 176.000 0.447 0.000 1.089 532 Q CA -0.486 55.493 55.803 0.294 0.000 0.824 532 Q CB 2.827 31.657 28.738 0.153 0.000 1.367 532 Q HN 0.775 nan 8.270 nan 0.000 0.443 533 F N -1.666 118.340 119.950 0.093 0.000 2.680 533 F HA 0.561 5.448 4.527 0.600 0.000 0.315 533 F C -3.006 172.803 175.800 0.015 0.000 1.099 533 F CA -2.135 55.881 58.000 0.026 0.000 1.033 533 F CB 0.586 39.558 39.000 -0.047 0.000 1.285 533 F HN 0.311 nan 8.300 nan 0.000 0.457 534 P HA 0.335 nan 4.420 nan 0.000 0.268 534 P C -1.389 175.823 177.300 -0.147 0.000 1.205 534 P CA 0.044 63.062 63.100 -0.137 0.000 0.771 534 P CB 1.391 33.054 31.700 -0.061 0.000 0.858 535 N N 0.595 119.187 118.700 -0.179 0.000 3.116 535 N HA 0.299 5.399 4.740 0.600 0.000 0.244 535 N C 0.246 175.718 175.510 -0.063 0.000 1.485 535 N CA -0.932 52.064 53.050 -0.089 0.000 0.884 535 N CB 0.901 39.324 38.487 -0.106 0.000 1.415 535 N HN 0.010 nan 8.380 nan 0.000 0.524 536 R N -0.868 119.627 120.500 -0.010 0.000 2.308 536 R HA 0.215 4.915 4.340 0.600 0.000 0.202 536 R C 0.331 176.650 176.300 0.032 0.000 0.898 536 R CA 0.450 56.548 56.100 -0.004 0.000 1.046 536 R CB -0.233 30.070 30.300 0.004 0.000 1.026 536 R HN 0.748 nan 8.270 nan 0.000 0.512 537 T N -0.103 114.489 114.554 0.064 0.000 3.113 537 T HA 0.027 4.737 4.350 0.600 0.000 0.263 537 T C 1.233 176.033 174.700 0.166 0.000 1.143 537 T CA 1.131 63.297 62.100 0.110 0.000 1.090 537 T CB 0.053 69.012 68.868 0.152 0.000 0.922 537 T HN 0.547 nan 8.240 nan 0.000 0.521 538 G N 1.579 110.474 108.800 0.159 0.000 2.159 538 G HA2 -0.239 4.081 3.960 0.600 0.000 0.256 538 G HA3 -0.239 4.081 3.960 0.600 0.000 0.256 538 G C 0.176 175.347 174.900 0.451 0.000 0.977 538 G CA -0.272 45.005 45.100 0.295 0.000 0.652 538 G HN 0.581 nan 8.290 nan 0.000 0.531 539 I N 0.432 121.150 120.570 0.247 0.000 2.683 539 I HA 0.147 4.677 4.170 0.600 0.000 0.286 539 I C 1.465 177.556 176.117 -0.043 0.000 1.175 539 I CA 0.835 62.124 61.300 -0.019 0.000 1.429 539 I CB 1.204 39.136 38.000 -0.114 0.000 1.371 539 I HN 0.195 nan 8.210 nan 0.000 0.569 540 K N 3.453 123.644 120.400 -0.350 0.000 2.286 540 K HA 0.191 4.871 4.320 0.600 0.000 0.203 540 K C 0.076 176.509 176.600 -0.279 0.000 1.078 540 K CA 0.781 56.751 56.287 -0.529 0.000 0.957 540 K CB 0.675 32.453 32.500 -1.205 0.000 1.018 540 K HN 0.707 nan 8.250 nan 0.000 0.484 541 T N -0.464 113.918 114.554 -0.286 0.000 2.923 541 T HA 0.286 4.996 4.350 0.600 0.000 0.311 541 T C -1.935 172.693 174.700 -0.120 0.000 1.183 541 T CA -0.629 61.391 62.100 -0.132 0.000 1.020 541 T CB 1.781 70.564 68.868 -0.142 0.000 1.165 541 T HN 0.249 nan 8.240 nan 0.000 0.482 542 C N 3.698 123.000 119.300 0.003 0.000 2.381 542 C HA 0.820 5.640 4.460 0.600 0.000 0.328 542 C C 0.062 175.010 174.990 -0.069 0.000 1.190 542 C CA -0.449 58.559 59.018 -0.017 0.000 1.369 542 C CB -0.609 27.197 27.740 0.111 0.000 2.029 542 C HN 0.978 nan 8.230 nan 0.000 0.448 543 S N 6.623 122.234 115.700 -0.147 0.000 2.525 543 S HA 0.901 5.731 4.470 0.600 0.000 0.290 543 S C -0.821 173.579 174.600 -0.333 0.000 1.152 543 S CA -0.587 57.465 58.200 -0.246 0.000 1.072 543 S CB 1.139 64.220 63.200 -0.198 0.000 1.027 543 S HN 0.847 nan 8.310 nan 0.000 0.500 544 L N 0.773 121.610 121.223 -0.644 0.000 2.397 544 L HA 0.577 5.277 4.340 0.600 0.000 0.251 544 L C -0.611 175.853 176.870 -0.678 0.000 1.064 544 L CA -0.974 53.535 54.840 -0.551 0.000 0.859 544 L CB 2.453 44.206 42.059 -0.510 0.000 1.468 544 L HN 0.638 nan 8.230 nan 0.000 0.411 545 T N -0.027 114.329 114.554 -0.331 0.000 2.771 545 T HA 0.314 5.024 4.350 0.600 0.000 0.281 545 T C 0.677 175.201 174.700 -0.293 0.000 0.982 545 T CA -0.263 61.629 62.100 -0.346 0.000 0.978 545 T CB 1.492 70.167 68.868 -0.321 0.000 0.930 545 T HN 0.839 nan 8.240 nan 0.000 0.447 546 G N 1.882 110.462 108.800 -0.366 0.000 3.233 546 G HA2 0.403 4.723 3.960 0.600 0.000 0.227 546 G HA3 0.403 4.723 3.960 0.600 0.000 0.227 546 G C 0.331 174.776 174.900 -0.759 0.000 1.175 546 G CA -0.094 44.764 45.100 -0.403 0.000 0.781 546 G HN 0.836 nan 8.290 nan 0.000 0.542 547 S N -1.338 113.936 115.700 -0.710 0.000 2.636 547 S HA 0.613 5.443 4.470 0.600 0.000 0.266 547 S C -1.600 172.838 174.600 -0.270 0.000 1.147 547 S CA -0.881 57.095 58.200 -0.372 0.000 0.815 547 S CB 1.479 64.575 63.200 -0.173 0.000 1.119 547 S HN 0.045 nan 8.310 nan 0.000 0.470 548 L N 1.441 122.555 121.223 -0.182 0.000 2.406 548 L HA 0.707 5.407 4.340 0.600 0.000 0.270 548 L C 0.291 177.034 176.870 -0.212 0.000 0.982 548 L CA -0.799 53.897 54.840 -0.241 0.000 0.843 548 L CB 1.503 43.371 42.059 -0.318 0.000 1.225 548 L HN 1.095 nan 8.230 nan 0.000 0.412 549 A N 4.002 126.612 122.820 -0.351 0.000 2.462 549 A HA 0.531 5.211 4.320 0.600 0.000 0.243 549 A C -0.338 177.118 177.584 -0.212 0.000 1.076 549 A CA -0.069 51.626 52.037 -0.571 0.000 0.773 549 A CB 0.586 19.207 19.000 -0.632 0.000 1.010 549 A HN 0.422 nan 8.150 nan 0.000 0.493 550 V N 4.286 124.059 119.914 -0.235 0.000 2.483 550 V HA 0.315 4.795 4.120 0.600 0.000 0.297 550 V C 0.323 176.273 176.094 -0.241 0.000 1.027 550 V CA -0.631 61.535 62.300 -0.224 0.000 0.855 550 V CB 1.416 33.129 31.823 -0.183 0.000 0.995 550 V HN 1.036 nan 8.190 nan 0.000 0.424 551 R N 2.275 122.622 120.500 -0.255 0.000 2.637 551 R HA 0.264 4.964 4.340 0.600 0.000 0.269 551 R C 1.218 177.387 176.300 -0.220 0.000 1.089 551 R CA -0.459 55.504 56.100 -0.229 0.000 1.177 551 R CB 0.924 31.099 30.300 -0.209 0.000 1.091 551 R HN 0.705 nan 8.270 nan 0.000 0.540 552 E N 0.711 120.759 120.200 -0.253 0.000 2.208 552 E HA -0.263 4.447 4.350 0.600 0.000 0.202 552 E C 0.716 177.210 176.600 -0.178 0.000 1.014 552 E CA 1.629 57.870 56.400 -0.265 0.000 0.819 552 E CB -0.080 29.378 29.700 -0.403 0.000 0.735 552 E HN 0.530 nan 8.360 nan 0.000 0.469 553 H N -1.744 117.250 119.070 -0.126 0.000 2.519 553 H HA 0.197 5.113 4.556 0.600 0.000 0.289 553 H C 1.170 176.404 175.328 -0.157 0.000 1.040 553 H CA -0.180 55.796 56.048 -0.120 0.000 1.165 553 H CB 0.843 30.546 29.762 -0.099 0.000 1.462 553 H HN 0.326 nan 8.280 nan 0.000 0.555 554 G N 0.690 109.423 108.800 -0.111 0.000 2.253 554 G HA2 -0.346 3.974 3.960 0.600 0.000 0.251 554 G HA3 -0.346 3.974 3.960 0.600 0.000 0.251 554 G C 0.702 175.330 174.900 -0.453 0.000 0.998 554 G CA 0.044 45.000 45.100 -0.240 0.000 0.621 554 G HN 0.611 nan 8.290 nan 0.000 0.524 555 A N -0.172 122.438 122.820 -0.350 0.000 2.386 555 A HA 0.730 5.410 4.320 0.600 0.000 0.246 555 A C 0.232 177.462 177.584 -0.591 0.000 1.089 555 A CA 0.285 52.064 52.037 -0.429 0.000 0.790 555 A CB 0.291 19.175 19.000 -0.193 0.000 1.042 555 A HN 0.644 nan 8.150 nan 0.000 0.497 556 F N -1.136 118.640 119.950 -0.290 0.000 2.461 556 F HA 0.519 5.405 4.527 0.600 0.000 0.337 556 F C 1.246 176.831 175.800 -0.359 0.000 1.079 556 F CA -0.389 57.358 58.000 -0.422 0.000 1.032 556 F CB 1.280 39.815 39.000 -0.775 0.000 1.327 556 F HN 0.342 nan 8.300 nan 0.000 0.491 557 I N -1.203 119.299 120.570 -0.113 0.000 4.312 557 I HA 0.068 4.598 4.170 0.600 0.000 0.324 557 I C -0.048 175.969 176.117 -0.166 0.000 1.298 557 I CA 0.082 61.317 61.300 -0.109 0.000 1.231 557 I CB 0.225 38.221 38.000 -0.008 0.000 1.152 557 I HN 0.438 nan 8.210 nan 0.000 0.421 558 E N 2.564 122.579 120.200 -0.308 0.000 2.480 558 E HA -0.064 4.646 4.350 0.600 0.000 0.258 558 E C 0.554 177.035 176.600 -0.198 0.000 0.984 558 E CA 0.634 56.857 56.400 -0.295 0.000 0.930 558 E CB 0.061 29.452 29.700 -0.514 0.000 0.936 558 E HN 0.201 nan 8.360 nan 0.000 0.466 559 N N 3.087 121.793 118.700 0.009 0.000 2.356 559 N HA -0.301 4.799 4.740 0.600 0.000 0.217 559 N C 1.186 176.712 175.510 0.026 0.000 0.296 559 N CA 2.023 55.128 53.050 0.090 0.000 4.166 559 N CB -1.316 37.197 38.487 0.045 0.000 0.821 559 N HN 0.438 nan 8.380 nan 0.000 0.229 560 I N 1.965 122.506 120.570 -0.049 0.000 2.145 560 I HA -0.189 4.342 4.170 0.600 0.000 0.244 560 I C 1.987 178.084 176.117 -0.033 0.000 1.075 560 I CA 2.338 63.625 61.300 -0.020 0.000 1.332 560 I CB -1.978 35.999 38.000 -0.039 0.000 1.033 560 I HN 0.672 nan 8.210 nan 0.000 0.410 561 G N -0.070 108.691 108.800 -0.064 0.000 2.796 561 G HA2 -0.186 4.134 3.960 0.600 0.000 0.226 561 G HA3 -0.186 4.134 3.960 0.600 0.000 0.226 561 G C -0.447 174.410 174.900 -0.071 0.000 1.381 561 G CA -0.296 44.756 45.100 -0.080 0.000 0.867 561 G HN 0.230 nan 8.290 nan 0.000 0.552 562 V N 2.013 121.878 119.914 -0.080 0.000 2.370 562 V HA 0.482 4.962 4.120 0.600 0.000 0.279 562 V C 0.597 176.639 176.094 -0.086 0.000 1.029 562 V CA -0.095 62.158 62.300 -0.077 0.000 0.870 562 V CB 1.518 33.302 31.823 -0.065 0.000 0.984 562 V HN 0.916 nan 8.190 nan 0.000 0.451 563 E N 7.818 127.967 120.200 -0.086 0.000 2.289 563 E HA 0.363 5.073 4.350 0.600 0.000 0.278 563 E C -2.680 173.848 176.600 -0.119 0.000 1.032 563 E CA -1.811 54.539 56.400 -0.083 0.000 0.854 563 E CB 1.565 31.228 29.700 -0.062 0.000 1.046 563 E HN 0.383 nan 8.360 nan 0.000 0.409 564 P HA 0.095 nan 4.420 nan 0.000 0.276 564 P C 0.471 177.715 177.300 -0.093 0.000 1.261 564 P CA -0.407 62.631 63.100 -0.103 0.000 0.800 564 P CB 0.939 32.616 31.700 -0.039 0.000 1.066 565 H N 0.094 119.156 119.070 -0.013 0.000 2.326 565 H HA 0.147 5.062 4.556 0.599 0.000 0.301 565 H C 0.728 176.050 175.328 -0.010 0.000 1.081 565 H CA 1.353 57.393 56.048 -0.013 0.000 1.334 565 H CB 0.122 29.874 29.762 -0.017 0.000 1.385 565 H HN 0.281 nan 8.280 nan 0.000 0.504 566 I N 1.832 122.478 120.570 0.127 0.000 2.418 566 I HA 0.016 4.546 4.170 0.600 0.000 0.287 566 I C -0.113 176.031 176.117 0.044 0.000 1.008 566 I CA -0.689 60.652 61.300 0.067 0.000 1.104 566 I CB 2.242 40.273 38.000 0.051 0.000 1.264 566 I HN -0.050 nan 8.210 nan 0.000 0.438 567 D N 8.205 128.623 120.400 0.031 0.000 2.367 567 D HA 0.096 5.096 4.640 0.600 0.000 0.255 567 D C -0.498 175.822 176.300 0.034 0.000 1.300 567 D CA 0.295 54.306 54.000 0.017 0.000 0.959 567 D CB 0.725 41.532 40.800 0.010 0.000 1.064 567 D HN 0.400 nan 8.370 nan 0.000 0.509 568 L N 6.841 128.095 121.223 0.050 0.000 2.599 568 L HA 0.285 4.985 4.340 0.600 0.000 0.241 568 L C -2.092 174.832 176.870 0.090 0.000 1.207 568 L CA -1.485 53.426 54.840 0.119 0.000 0.987 568 L CB 1.407 43.579 42.059 0.188 0.000 1.318 568 L HN 0.206 nan 8.230 nan 0.000 0.458 569 P HA 0.020 nan 4.420 nan 0.000 0.272 569 P C -0.601 176.705 177.300 0.010 0.000 1.240 569 P CA -0.008 63.031 63.100 -0.102 0.000 0.791 569 P CB 0.588 32.260 31.700 -0.047 0.000 0.978 570 F N 0.450 120.389 119.950 -0.018 0.000 2.438 570 F HA 0.136 5.031 4.527 0.614 0.000 0.360 570 F C 1.657 177.433 175.800 -0.041 0.000 1.118 570 F CA -0.557 57.434 58.000 -0.014 0.000 1.164 570 F CB 0.602 39.610 39.000 0.013 0.000 1.131 570 F HN 0.224 nan 8.300 nan 0.000 0.527 571 T N 0.299 114.945 114.554 0.153 0.000 2.899 571 T HA 0.471 5.181 4.350 0.600 0.000 0.284 571 T C 1.213 175.837 174.700 -0.127 0.000 1.004 571 T CA -0.385 61.721 62.100 0.009 0.000 1.043 571 T CB 1.789 70.670 68.868 0.022 0.000 1.013 571 T HN 0.638 nan 8.240 nan 0.000 0.518 572 A N 2.418 125.099 122.820 -0.232 0.000 1.893 572 A HA -0.308 4.372 4.320 0.600 0.000 0.222 572 A C 2.333 179.667 177.584 -0.418 0.000 1.309 572 A CA 2.426 54.175 52.037 -0.480 0.000 0.681 572 A CB -1.522 17.273 19.000 -0.342 0.000 0.842 572 A HN 0.940 nan 8.150 nan 0.000 0.468 573 N N 0.319 118.872 118.700 -0.244 0.000 2.132 573 N HA -0.178 4.923 4.740 0.600 0.000 0.191 573 N C 1.291 176.670 175.510 -0.218 0.000 1.015 573 N CA 1.728 54.657 53.050 -0.202 0.000 0.864 573 N CB -0.626 37.807 38.487 -0.090 0.000 1.006 573 N HN 0.604 nan 8.380 nan 0.000 0.430 574 D N 0.886 121.168 120.400 -0.196 0.000 2.084 574 D HA -0.079 4.921 4.640 0.600 0.000 0.196 574 D C 2.069 177.989 176.300 -0.632 0.000 0.985 574 D CA 0.685 54.523 54.000 -0.270 0.000 0.826 574 D CB 0.020 40.782 40.800 -0.063 0.000 0.978 574 D HN 0.156 nan 8.370 nan 0.000 0.456 575 I N 1.090 121.337 120.570 -0.538 0.000 2.162 575 I HA -0.170 4.360 4.170 0.600 0.000 0.238 575 I C 2.579 178.458 176.117 -0.396 0.000 1.076 575 I CA 0.676 61.665 61.300 -0.519 0.000 1.353 575 I CB -1.225 36.565 38.000 -0.349 0.000 1.063 575 I HN 0.007 nan 8.210 nan 0.000 0.408 576 R N 0.569 120.794 120.500 -0.458 0.000 2.265 576 R HA -0.262 4.438 4.340 0.600 0.000 0.256 576 R C 1.127 177.178 176.300 -0.413 0.000 1.120 576 R CA 2.467 58.283 56.100 -0.473 0.000 0.956 576 R CB -0.415 29.455 30.300 -0.716 0.000 0.925 576 R HN 0.471 nan 8.270 nan 0.000 0.448 577 Y N -0.975 119.264 120.300 -0.103 0.000 2.716 577 Y HA 0.280 4.832 4.550 0.002 0.000 0.260 577 Y C -0.128 175.716 175.900 -0.095 0.000 1.141 577 Y CA -0.857 57.209 58.100 -0.057 0.000 1.168 577 Y CB 0.850 39.293 38.460 -0.028 0.000 1.189 577 Y HN 0.038 nan 8.280 nan 0.000 0.549 578 K N -0.234 120.100 120.400 -0.109 0.000 3.016 578 K HA -0.248 4.432 4.320 0.600 0.000 0.262 578 K C 1.252 177.775 176.600 -0.130 0.000 1.043 578 K CA 0.504 56.673 56.287 -0.196 0.000 0.761 578 K CB -1.502 31.099 32.500 0.169 0.000 1.230 578 K HN 0.732 nan 8.250 nan 0.000 0.485 579 G N -0.628 108.047 108.800 -0.208 0.000 2.510 579 G HA2 -0.067 4.253 3.960 0.600 0.000 0.212 579 G HA3 -0.067 4.253 3.960 0.600 0.000 0.212 579 G C 0.408 175.376 174.900 0.113 0.000 1.151 579 G CA 0.408 45.514 45.100 0.010 0.000 0.817 579 G HN 0.449 nan 8.290 nan 0.000 0.534 580 Y N 1.049 121.355 120.300 0.010 0.000 4.604 580 Y HA -0.336 4.595 4.550 0.636 0.000 0.217 580 Y C 2.509 178.489 175.900 0.132 0.000 1.048 580 Y CA 0.598 58.717 58.100 0.032 0.000 1.873 580 Y CB -2.259 36.170 38.460 -0.052 0.000 1.614 580 Y HN 0.380 nan 8.280 nan 0.000 0.610 581 S N -0.608 115.205 115.700 0.188 0.000 2.359 581 S HA -0.329 4.501 4.470 0.600 0.000 0.223 581 S C 1.636 176.330 174.600 0.156 0.000 1.039 581 S CA 1.620 59.908 58.200 0.147 0.000 1.042 581 S CB -0.447 62.809 63.200 0.093 0.000 0.915 581 S HN 0.694 nan 8.310 nan 0.000 0.439 582 E N 0.263 120.552 120.200 0.147 0.000 2.136 582 E HA -0.243 4.467 4.350 0.600 0.000 0.202 582 E C 1.910 178.634 176.600 0.207 0.000 1.019 582 E CA 1.895 58.383 56.400 0.145 0.000 0.819 582 E CB -0.349 29.426 29.700 0.125 0.000 0.739 582 E HN 0.833 nan 8.360 nan 0.000 0.458 583 Y N 1.059 121.459 120.300 0.167 0.000 2.153 583 Y HA -0.094 4.812 4.550 0.593 0.000 0.289 583 Y C 2.065 178.060 175.900 0.158 0.000 1.127 583 Y CA 1.141 59.368 58.100 0.211 0.000 1.131 583 Y CB -0.343 38.357 38.460 0.399 0.000 0.995 583 Y HN -0.093 nan 8.280 nan 0.000 0.505 584 L N 0.428 121.733 121.223 0.136 0.000 2.349 584 L HA -0.211 4.489 4.340 0.600 0.000 0.220 584 L C 1.594 178.441 176.870 -0.040 0.000 1.130 584 L CA 1.270 56.096 54.840 -0.022 0.000 0.791 584 L CB -0.556 41.562 42.059 0.098 0.000 0.918 584 L HN 0.351 nan 8.230 nan 0.000 0.444 585 D N -0.008 120.395 120.400 0.005 0.000 2.110 585 D HA -0.151 4.849 4.640 0.600 0.000 0.202 585 D C 2.042 178.328 176.300 -0.024 0.000 0.975 585 D CA 0.896 54.900 54.000 0.006 0.000 0.839 585 D CB -0.026 40.794 40.800 0.033 0.000 0.996 585 D HN -0.003 nan 8.370 nan 0.000 0.464 586 K N 1.133 121.514 120.400 -0.031 0.000 2.360 586 K HA -0.071 4.609 4.320 0.600 0.000 0.201 586 K C 1.561 178.109 176.600 -0.088 0.000 1.046 586 K CA 0.640 56.902 56.287 -0.041 0.000 0.940 586 K CB -0.392 32.097 32.500 -0.018 0.000 0.748 586 K HN -0.014 nan 8.250 nan 0.000 0.465 587 V N 0.566 120.387 119.914 -0.155 0.000 2.323 587 V HA -0.156 4.324 4.120 0.600 0.000 0.244 587 V C 2.089 178.140 176.094 -0.073 0.000 1.041 587 V CA 1.852 64.052 62.300 -0.166 0.000 1.025 587 V CB -0.306 31.365 31.823 -0.253 0.000 0.656 587 V HN 0.330 nan 8.190 nan 0.000 0.451 588 K N -0.121 120.253 120.400 -0.042 0.000 2.097 588 K HA -0.135 4.545 4.320 0.600 0.000 0.205 588 K C 2.238 178.839 176.600 0.002 0.000 1.050 588 K CA 1.088 57.373 56.287 -0.002 0.000 0.938 588 K CB -0.180 32.333 32.500 0.020 0.000 0.718 588 K HN 0.324 nan 8.250 nan 0.000 0.442 589 K N 0.823 121.220 120.400 -0.005 0.000 2.113 589 K HA -0.144 4.536 4.320 0.600 0.000 0.208 589 K C 2.015 178.608 176.600 -0.011 0.000 1.047 589 K CA 1.224 57.511 56.287 0.000 0.000 0.928 589 K CB -0.076 32.423 32.500 -0.002 0.000 0.716 589 K HN 0.129 nan 8.250 nan 0.000 0.446 590 L N 0.052 121.260 121.223 -0.025 0.000 2.068 590 L HA -0.138 4.562 4.340 0.600 0.000 0.204 590 L C 2.318 179.165 176.870 -0.038 0.000 1.076 590 L CA 0.646 55.466 54.840 -0.034 0.000 0.753 590 L CB -0.492 41.543 42.059 -0.040 0.000 0.910 590 L HN -0.027 nan 8.230 nan 0.000 0.439 591 V N -0.688 119.208 119.914 -0.031 0.000 2.287 591 V HA -0.374 4.106 4.120 0.600 0.000 0.248 591 V C 2.672 178.737 176.094 -0.049 0.000 1.053 591 V CA 1.936 64.217 62.300 -0.032 0.000 1.027 591 V CB -0.697 31.120 31.823 -0.009 0.000 0.646 591 V HN 0.542 nan 8.190 nan 0.000 0.447 592 C N -0.449 118.835 119.300 -0.026 0.000 2.388 592 C HA -0.249 4.571 4.460 0.600 0.000 0.277 592 C C 2.972 177.913 174.990 -0.083 0.000 1.210 592 C CA 1.676 60.667 59.018 -0.045 0.000 1.743 592 C CB -1.146 26.622 27.740 0.047 0.000 2.047 592 C HN 0.610 nan 8.230 nan 0.000 0.458 593 Q N -0.324 119.448 119.800 -0.047 0.000 2.290 593 Q HA -0.241 4.459 4.340 0.600 0.000 0.211 593 Q C 2.050 178.005 176.000 -0.075 0.000 0.991 593 Q CA 1.492 57.265 55.803 -0.051 0.000 0.893 593 Q CB -0.271 28.442 28.738 -0.041 0.000 0.913 593 Q HN 0.706 nan 8.270 nan 0.000 0.428 594 L N -0.535 120.637 121.223 -0.085 0.000 2.072 594 L HA -0.163 4.537 4.340 0.600 0.000 0.205 594 L C 2.100 178.898 176.870 -0.119 0.000 1.079 594 L CA 0.623 55.408 54.840 -0.092 0.000 0.752 594 L CB -0.286 41.726 42.059 -0.079 0.000 0.906 594 L HN 0.220 nan 8.230 nan 0.000 0.436 595 I N 0.109 120.573 120.570 -0.176 0.000 2.361 595 I HA -0.250 4.280 4.170 0.600 0.000 0.251 595 I C 0.865 176.862 176.117 -0.200 0.000 1.133 595 I CA 1.340 62.495 61.300 -0.242 0.000 1.413 595 I CB -0.552 37.147 38.000 -0.502 0.000 1.073 595 I HN 0.256 nan 8.210 nan 0.000 0.424 596 N N 2.730 121.331 118.700 -0.165 0.000 3.331 596 N HA 0.172 5.272 4.740 0.600 0.000 0.303 596 N C -0.920 174.550 175.510 -0.067 0.000 1.326 596 N CA -0.199 52.795 53.050 -0.093 0.000 1.207 596 N CB -0.321 38.133 38.487 -0.054 0.000 1.477 596 N HN 0.378 nan 8.380 nan 0.000 0.541 597 N N -0.504 118.155 118.700 -0.070 0.000 4.526 597 N HA -0.064 5.036 4.740 0.600 0.000 0.186 597 N C -2.042 173.432 175.510 -0.060 0.000 1.053 597 N CA -0.839 52.176 53.050 -0.057 0.000 1.091 597 N CB 0.295 38.748 38.487 -0.056 0.000 1.605 597 N HN 0.056 nan 8.380 nan 0.000 0.717 598 D N 0.515 120.885 120.400 -0.051 0.000 2.402 598 D HA 0.535 5.536 4.640 0.600 0.000 0.235 598 D C -0.170 176.099 176.300 -0.052 0.000 1.226 598 D CA 0.105 54.074 54.000 -0.052 0.000 0.918 598 D CB 0.039 40.813 40.800 -0.044 0.000 1.043 598 D HN 0.769 nan 8.370 nan 0.000 0.506 599 G N 1.801 110.565 108.800 -0.060 0.000 2.753 599 G HA2 0.505 4.825 3.960 0.600 0.000 0.282 599 G HA3 0.505 4.825 3.960 0.600 0.000 0.282 599 G C -0.482 174.377 174.900 -0.067 0.000 1.512 599 G CA -0.793 44.270 45.100 -0.061 0.000 1.076 599 G HN 0.283 nan 8.290 nan 0.000 0.545 600 T N 2.175 116.693 114.554 -0.061 0.000 5.348 600 T HA -0.029 4.681 4.350 0.600 0.000 0.212 600 T C 0.133 174.804 174.700 -0.048 0.000 0.882 600 T CA -0.598 61.465 62.100 -0.061 0.000 0.602 600 T CB -0.966 67.868 68.868 -0.057 0.000 0.562 600 T HN 0.468 nan 8.240 nan 0.000 0.265 601 I N 2.494 123.037 120.570 -0.045 0.000 2.933 601 I HA -0.013 4.517 4.170 0.600 0.000 0.301 601 I C 0.585 176.683 176.117 -0.030 0.000 1.163 601 I CA 0.256 61.535 61.300 -0.036 0.000 1.629 601 I CB -0.192 37.788 38.000 -0.034 0.000 1.530 601 I HN 0.386 nan 8.210 nan 0.000 0.755 602 I N 7.112 127.665 120.570 -0.028 0.000 2.517 602 I HA 0.123 4.653 4.170 0.600 0.000 0.285 602 I C 0.312 176.418 176.117 -0.018 0.000 1.106 602 I CA 0.463 61.750 61.300 -0.022 0.000 1.402 602 I CB 0.067 38.054 38.000 -0.022 0.000 1.399 602 I HN 0.483 nan 8.210 nan 0.000 0.535 603 L N 0.000 121.215 121.223 -0.014 0.000 2.949 603 L HA 0.000 4.700 4.340 0.600 0.000 0.249 603 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 603 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 603 L HN 0.000 nan 8.230 nan 0.000 0.502