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 3eu8_1_D DATA FIRST_RESID 30 DATA SEQUENCE KPSSATSLTD DALXDTVQRR TFNYFWDAAE PNSGLARERY HXDGEYPAGG DATA SEQUENCE PEIVTSGGSG FGIXAILAGI DRGYVSREEG LRRXEKIVGF LEKADRFKGA DATA SEQUENCE YPHWWNGETG HVQPFGQKDN GGDLVETAFL XQGLLAVHQY YAEGSAEEKK DATA SEQUENCE LAGRIDKLWR EVDWNWYRHG GQNVLYWHWS PEYGWEXNFP VHGYNECLIX DATA SEQUENCE YILAAASPTH GVPAAVYHEG WAQNGAIVSP HKVEGIELHL RYQGGEAGPL DATA SEQUENCE FWAQYSFLGL DPVGLKDEYC PSYFNEXRNL TLVNREYCIR NPKHYKGYGP DATA SEQUENCE DCWGLTASYS VDGYAAHGPL ERDDRGVISP TAALSSIVYT PDQSLQVXHH DATA SEQUENCE LYEXGDKVFG PYGFYDAFSE TADWYPKRYL AIDQGPIAVX IENYRTGLLW DATA SEQUENCE KLFXSHPDVQ NGLKKLGFNV KK 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 30 K HA 0.000 nan 4.320 nan 0.000 0.191 30 K C 0.000 176.603 176.600 0.006 0.000 0.988 30 K CA 0.000 56.290 56.287 0.005 0.000 0.838 30 K CB 0.000 32.503 32.500 0.005 0.000 1.064 31 P HA 0.802 nan 4.420 nan 0.000 0.288 31 P C -0.671 176.633 177.300 0.008 0.000 1.267 31 P CA -0.490 62.614 63.100 0.007 0.000 0.815 31 P CB 1.707 33.411 31.700 0.007 0.000 0.989 32 S N -0.196 115.510 115.700 0.010 0.000 2.547 32 S HA 0.319 4.789 4.470 0.000 0.000 0.270 32 S C 0.988 175.596 174.600 0.014 0.000 1.150 32 S CA -0.002 58.204 58.200 0.010 0.000 0.850 32 S CB 0.784 63.990 63.200 0.010 0.000 1.118 32 S HN 0.461 nan 8.310 nan 0.000 0.461 33 S N 2.162 117.871 115.700 0.014 0.000 2.442 33 S HA -0.016 4.454 4.470 0.000 0.000 0.236 33 S C 1.717 176.330 174.600 0.021 0.000 1.007 33 S CA 1.009 59.220 58.200 0.018 0.000 0.965 33 S CB -0.538 62.670 63.200 0.015 0.000 0.773 33 S HN 1.052 nan 8.310 nan 0.000 0.504 34 A N 1.191 124.021 122.820 0.018 0.000 2.123 34 A HA 0.253 4.573 4.320 0.000 0.000 0.214 34 A C 1.247 178.843 177.584 0.020 0.000 1.152 34 A CA 0.480 52.529 52.037 0.019 0.000 0.728 34 A CB -0.654 18.354 19.000 0.013 0.000 0.814 34 A HN 0.453 nan 8.150 nan 0.000 0.464 35 T N 1.854 116.419 114.554 0.018 0.000 2.907 35 T HA 0.328 4.678 4.350 0.000 0.000 0.298 35 T C 0.522 175.235 174.700 0.022 0.000 1.017 35 T CA -0.116 61.992 62.100 0.014 0.000 1.118 35 T CB 0.865 69.739 68.868 0.010 0.000 0.948 35 T HN 0.312 nan 8.240 nan 0.000 0.531 36 S N 2.582 118.292 115.700 0.015 0.000 2.566 36 S HA 0.134 4.604 4.470 0.000 0.000 0.280 36 S C 0.697 175.321 174.600 0.039 0.000 1.343 36 S CA -0.683 57.536 58.200 0.032 0.000 1.036 36 S CB 0.074 63.255 63.200 -0.030 0.000 0.866 36 S HN 0.447 nan 8.310 nan 0.000 0.526 37 L N 2.513 123.768 121.223 0.053 0.000 2.543 37 L HA 0.023 4.363 4.340 0.000 0.000 0.285 37 L C 1.516 178.447 176.870 0.102 0.000 1.236 37 L CA -0.295 54.558 54.840 0.022 0.000 0.871 37 L CB -0.277 41.705 42.059 -0.128 0.000 1.121 37 L HN 0.805 nan 8.230 nan 0.000 0.501 38 T N -1.715 112.870 114.554 0.052 0.000 2.795 38 T HA -0.018 4.332 4.350 0.000 0.000 0.314 38 T C 0.836 175.599 174.700 0.105 0.000 1.069 38 T CA -0.699 61.444 62.100 0.071 0.000 1.071 38 T CB 0.741 69.632 68.868 0.037 0.000 0.988 38 T HN 0.534 nan 8.240 nan 0.000 0.543 39 D N 0.693 121.181 120.400 0.146 0.000 2.123 39 D HA -0.098 4.542 4.640 0.000 0.000 0.196 39 D C 1.731 178.061 176.300 0.051 0.000 0.992 39 D CA 1.297 55.381 54.000 0.140 0.000 0.833 39 D CB -0.287 40.613 40.800 0.166 0.000 0.954 39 D HN 0.622 nan 8.370 nan 0.000 0.455 40 D N 0.041 120.472 120.400 0.052 0.000 2.117 40 D HA -0.044 4.596 4.640 0.000 0.000 0.198 40 D C 1.987 178.290 176.300 0.006 0.000 0.982 40 D CA 1.160 55.181 54.000 0.034 0.000 0.828 40 D CB -0.191 40.627 40.800 0.030 0.000 0.967 40 D HN 0.145 nan 8.370 nan 0.000 0.464 41 A N 0.485 123.298 122.820 -0.012 0.000 1.929 41 A HA -0.022 4.298 4.320 0.000 0.000 0.216 41 A C 1.332 178.855 177.584 -0.102 0.000 1.176 41 A CA 0.209 52.222 52.037 -0.038 0.000 0.628 41 A CB -0.429 18.551 19.000 -0.034 0.000 0.816 41 A HN 0.220 nan 8.150 nan 0.000 0.444 45 T N 1.248 115.820 114.554 0.029 0.000 2.684 45 T HA -0.082 4.268 4.350 0.000 0.000 0.267 45 T C 2.081 176.892 174.700 0.186 0.000 1.036 45 T CA 1.712 63.855 62.100 0.071 0.000 1.148 45 T CB -0.205 68.680 68.868 0.028 0.000 0.863 45 T HN -0.025 nan 8.240 nan 0.000 0.436 46 V N 1.382 121.403 119.914 0.178 0.000 2.358 46 V HA -0.186 3.934 4.120 0.000 0.000 0.246 46 V C 2.676 178.927 176.094 0.260 0.000 1.047 46 V CA 1.580 64.059 62.300 0.298 0.000 1.035 46 V CB -0.658 31.336 31.823 0.286 0.000 0.658 46 V HN 0.489 nan 8.190 nan 0.000 0.452 47 Q N -0.426 119.503 119.800 0.215 0.000 2.096 47 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 47 Q C 2.567 178.728 176.000 0.267 0.000 0.982 47 Q CA 1.668 57.626 55.803 0.257 0.000 0.850 47 Q CB -0.191 28.703 28.738 0.260 0.000 0.901 47 Q HN 0.578 nan 8.270 nan 0.000 0.422 48 R N 0.173 120.723 120.500 0.083 0.000 2.070 48 R HA -0.102 4.238 4.340 0.000 0.000 0.233 48 R C 2.328 178.674 176.300 0.077 0.000 1.137 48 R CA 1.266 57.261 56.100 -0.175 0.000 0.945 48 R CB -0.193 29.931 30.300 -0.294 0.000 0.845 48 R HN 0.194 nan 8.270 nan 0.000 0.430 49 R N -0.358 120.199 120.500 0.096 0.000 2.092 49 R HA -0.044 4.296 4.340 0.000 0.000 0.231 49 R C 2.238 178.632 176.300 0.157 0.000 1.119 49 R CA 1.653 57.799 56.100 0.076 0.000 0.970 49 R CB -0.290 29.948 30.300 -0.103 0.000 0.864 49 R HN 0.241 nan 8.270 nan 0.000 0.440 50 T N 1.110 115.788 114.554 0.207 0.000 2.821 50 T HA -0.145 4.205 4.350 0.000 0.000 0.267 50 T C 1.389 176.319 174.700 0.384 0.000 1.046 50 T CA 1.146 63.399 62.100 0.254 0.000 1.139 50 T CB -0.303 68.742 68.868 0.294 0.000 0.871 50 T HN 0.237 nan 8.240 nan 0.000 0.454 51 F N 3.104 123.225 119.950 0.284 0.000 2.126 51 F HA -0.137 4.390 4.527 0.000 0.000 0.299 51 F C 1.878 177.860 175.800 0.303 0.000 1.096 51 F CA 1.108 59.314 58.000 0.343 0.000 1.255 51 F CB -0.468 38.725 39.000 0.321 0.000 0.997 51 F HN 0.014 nan 8.300 nan 0.000 0.479 52 N N -0.299 118.575 118.700 0.290 0.000 2.289 52 N HA -0.230 4.510 4.740 0.000 0.000 0.184 52 N C 1.648 177.053 175.510 -0.176 0.000 1.016 52 N CA 1.287 54.432 53.050 0.157 0.000 0.872 52 N CB -0.872 37.822 38.487 0.344 0.000 0.973 52 N HN 0.519 nan 8.380 nan 0.000 0.433 53 Y N 0.476 120.552 120.300 -0.372 0.000 2.128 53 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 53 Y C 1.579 176.976 175.900 -0.839 0.000 1.154 53 Y CA 1.698 59.278 58.100 -0.866 0.000 1.149 53 Y CB -0.498 37.436 38.460 -0.877 0.000 0.976 53 Y HN -0.056 nan 8.280 nan 0.000 0.505 54 F N -2.113 117.633 119.950 -0.339 0.000 2.512 54 F HA -0.088 4.439 4.527 0.000 0.000 0.296 54 F C 2.277 177.811 175.800 -0.443 0.000 1.110 54 F CA 0.706 58.475 58.000 -0.384 0.000 1.446 54 F CB -0.698 38.203 39.000 -0.164 0.000 1.092 54 F HN 0.267 nan 8.300 nan 0.000 0.554 55 W N 1.160 122.139 121.300 -0.535 0.000 2.560 55 W HA -0.101 4.559 4.660 0.000 0.000 0.303 55 W C 1.319 177.619 176.519 -0.365 0.000 1.151 55 W CA 1.254 58.292 57.345 -0.512 0.000 1.426 55 W CB -0.204 28.819 29.460 -0.728 0.000 1.135 55 W HN -0.095 nan 8.180 nan 0.000 0.522 56 D N 0.296 120.556 120.400 -0.233 0.000 2.183 56 D HA 0.012 4.652 4.640 0.000 0.000 0.205 56 D C 1.490 177.502 176.300 -0.480 0.000 0.962 56 D CA 1.207 55.066 54.000 -0.235 0.000 0.849 56 D CB -0.252 40.562 40.800 0.023 0.000 0.978 56 D HN 0.051 nan 8.370 nan 0.000 0.488 57 A N 0.283 122.602 122.820 -0.835 0.000 2.507 57 A HA 0.569 4.889 4.320 0.000 0.000 0.270 57 A C 0.775 177.748 177.584 -1.017 0.000 1.318 57 A CA -0.164 51.208 52.037 -1.109 0.000 0.924 57 A CB -0.212 17.696 19.000 -1.820 0.000 1.061 57 A HN 0.105 nan 8.150 nan 0.000 0.516 58 A N 0.430 122.815 122.820 -0.725 0.000 2.498 58 A HA 0.329 4.649 4.320 0.000 0.000 0.239 58 A C 0.624 177.940 177.584 -0.447 0.000 1.068 58 A CA -0.143 51.568 52.037 -0.545 0.000 0.766 58 A CB 0.090 18.808 19.000 -0.470 0.000 1.003 58 A HN 0.426 nan 8.150 nan 0.000 0.497 59 E N 3.315 123.296 120.200 -0.365 0.000 2.417 59 E HA 0.021 4.371 4.350 0.000 0.000 0.261 59 E C -1.433 175.004 176.600 -0.272 0.000 1.000 59 E CA -1.496 54.735 56.400 -0.281 0.000 0.919 59 E CB 0.730 30.289 29.700 -0.235 0.000 0.955 59 E HN 0.404 nan 8.360 nan 0.000 0.455 60 P HA -0.142 nan 4.420 nan 0.000 0.217 60 P C 1.003 178.200 177.300 -0.171 0.000 1.150 60 P CA 1.190 64.174 63.100 -0.194 0.000 0.832 60 P CB 0.312 31.927 31.700 -0.141 0.000 0.787 61 N N 0.254 118.863 118.700 -0.151 0.000 2.135 61 N HA -0.123 4.617 4.740 0.000 0.000 0.186 61 N C 1.877 177.301 175.510 -0.144 0.000 1.027 61 N CA 2.005 54.988 53.050 -0.113 0.000 0.849 61 N CB -0.426 38.022 38.487 -0.065 0.000 1.002 61 N HN 0.066 nan 8.380 nan 0.000 0.425 62 S N -1.838 113.687 115.700 -0.291 0.000 2.439 62 S HA 0.214 4.684 4.470 0.000 0.000 0.224 62 S C 1.678 176.018 174.600 -0.433 0.000 1.029 62 S CA 0.775 58.642 58.200 -0.555 0.000 0.946 62 S CB -0.307 62.089 63.200 -1.339 0.000 0.797 62 S HN 0.568 nan 8.310 nan 0.000 0.504 63 G N 0.579 109.162 108.800 -0.361 0.000 2.179 63 G HA2 -0.206 3.754 3.960 0.000 0.000 0.260 63 G HA3 -0.206 3.754 3.960 0.000 0.000 0.260 63 G C -0.120 174.588 174.900 -0.320 0.000 0.977 63 G CA 0.470 45.377 45.100 -0.321 0.000 0.641 63 G HN 0.493 nan 8.290 nan 0.000 0.533 64 L N 0.728 121.724 121.223 -0.379 0.000 2.448 64 L HA 0.817 5.157 4.340 0.000 0.000 0.258 64 L C 1.159 177.919 176.870 -0.183 0.000 1.104 64 L CA 0.125 54.797 54.840 -0.280 0.000 0.800 64 L CB 0.841 42.684 42.059 -0.361 0.000 1.241 64 L HN 0.472 nan 8.230 nan 0.000 0.472 65 A N 1.008 123.805 122.820 -0.039 0.000 2.409 65 A HA 0.425 4.745 4.320 0.000 0.000 0.262 65 A C 0.047 177.647 177.584 0.025 0.000 1.113 65 A CA -0.330 51.739 52.037 0.052 0.000 0.790 65 A CB -0.150 19.057 19.000 0.346 0.000 1.046 65 A HN 0.643 nan 8.150 nan 0.000 0.496 66 R N 1.410 121.863 120.500 -0.078 0.000 2.491 66 R HA 0.117 4.457 4.340 0.000 0.000 0.283 66 R C 0.970 177.389 176.300 0.199 0.000 1.072 66 R CA 0.015 56.123 56.100 0.013 0.000 1.048 66 R CB 0.597 30.850 30.300 -0.078 0.000 0.983 66 R HN 0.944 nan 8.270 nan 0.000 0.450 67 E N 3.513 123.855 120.200 0.236 0.000 2.097 67 E HA -0.213 4.137 4.350 0.000 0.000 0.196 67 E C -0.172 176.612 176.600 0.306 0.000 1.000 67 E CA 1.632 58.218 56.400 0.310 0.000 0.804 67 E CB 0.271 30.169 29.700 0.329 0.000 0.740 67 E HN 0.577 nan 8.360 nan 0.000 0.454 68 R N -2.133 118.551 120.500 0.307 0.000 2.707 68 R HA 0.486 4.826 4.340 0.000 0.000 0.272 68 R C -1.727 174.897 176.300 0.540 0.000 1.011 68 R CA -0.967 55.394 56.100 0.435 0.000 0.893 68 R CB 0.683 31.233 30.300 0.417 0.000 1.233 68 R HN 0.030 nan 8.270 nan 0.000 0.464 69 Y N 1.442 122.069 120.300 0.544 0.000 2.330 69 Y HA 0.408 4.958 4.550 0.000 0.000 0.324 69 Y C -1.218 175.095 175.900 0.690 0.000 1.093 69 Y CA -0.500 57.932 58.100 0.552 0.000 1.103 69 Y CB 1.524 40.306 38.460 0.535 0.000 1.183 69 Y HN 0.790 nan 8.280 nan 0.000 0.433 73 G N 1.396 110.101 108.800 -0.159 0.000 2.179 73 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 73 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 73 G C -0.152 174.655 174.900 -0.156 0.000 0.977 73 G CA 0.621 45.664 45.100 -0.096 0.000 0.641 73 G HN 0.484 nan 8.290 nan 0.000 0.533 74 E N -0.351 119.680 120.200 -0.281 0.000 2.174 74 E HA 0.587 4.937 4.350 0.000 0.000 0.282 74 E C -1.125 175.303 176.600 -0.287 0.000 0.992 74 E CA -0.647 55.653 56.400 -0.167 0.000 0.803 74 E CB 0.852 30.490 29.700 -0.104 0.000 1.090 74 E HN 0.348 nan 8.360 nan 0.000 0.396 75 Y N 2.940 123.298 120.300 0.097 0.000 2.681 75 Y HA 0.198 4.748 4.550 0.000 0.000 0.347 75 Y C -1.537 174.404 175.900 0.069 0.000 1.029 75 Y CA -1.759 56.392 58.100 0.084 0.000 1.279 75 Y CB 1.110 39.548 38.460 -0.036 0.000 1.096 75 Y HN 0.558 nan 8.280 nan 0.000 0.580 76 P HA 0.075 nan 4.420 nan 0.000 0.229 76 P C 0.437 177.806 177.300 0.116 0.000 1.160 76 P CA 0.718 63.888 63.100 0.117 0.000 0.777 76 P CB 0.693 32.442 31.700 0.082 0.000 0.814 77 A N -0.175 122.738 122.820 0.154 0.000 2.992 77 A HA 0.611 4.931 4.320 0.000 0.000 0.263 77 A C 0.354 177.981 177.584 0.072 0.000 0.928 77 A CA 0.010 52.114 52.037 0.113 0.000 1.061 77 A CB -0.124 18.964 19.000 0.146 0.000 1.173 77 A HN 0.319 nan 8.150 nan 0.000 0.482 78 G N -0.867 107.961 108.800 0.046 0.000 2.770 78 G HA2 0.456 4.416 3.960 0.000 0.000 0.686 78 G HA3 0.456 4.416 3.960 0.000 0.000 0.686 78 G C 0.124 174.999 174.900 -0.041 0.000 1.180 78 G CA -0.251 44.828 45.100 -0.036 0.000 0.767 78 G HN 1.428 nan 8.290 nan 0.000 0.646 79 G N 0.576 109.275 108.800 -0.167 0.000 2.535 79 G HA2 0.805 4.765 3.960 0.000 0.000 0.303 79 G HA3 0.805 4.765 3.960 0.000 0.000 0.303 79 G C -0.715 173.888 174.900 -0.495 0.000 1.237 79 G CA -0.478 44.365 45.100 -0.427 0.000 0.986 79 G HN 0.633 nan 8.290 nan 0.000 0.494 80 P HA 0.009 nan 4.420 nan 0.000 0.241 80 P C 1.088 178.285 177.300 -0.171 0.000 1.191 80 P CA 0.597 63.473 63.100 -0.372 0.000 0.771 80 P CB 0.425 31.908 31.700 -0.362 0.000 0.929 81 E N -0.045 120.051 120.200 -0.174 0.000 2.435 81 E HA -0.034 4.316 4.350 0.000 0.000 0.195 81 E C 0.635 177.214 176.600 -0.035 0.000 1.029 81 E CA 0.270 56.613 56.400 -0.094 0.000 0.865 81 E CB -0.470 29.182 29.700 -0.080 0.000 0.833 81 E HN 0.152 nan 8.360 nan 0.000 0.510 82 I N 3.578 124.128 120.570 -0.033 0.000 2.533 82 I HA 0.032 4.202 4.170 0.000 0.000 0.284 82 I C 0.670 176.867 176.117 0.134 0.000 1.109 82 I CA -0.722 60.606 61.300 0.048 0.000 1.412 82 I CB 0.574 38.532 38.000 -0.070 0.000 1.396 82 I HN -0.100 nan 8.210 nan 0.000 0.543 83 V N 2.945 123.013 119.914 0.258 0.000 2.769 83 V HA 0.763 4.883 4.120 0.000 0.000 0.312 83 V C -0.019 176.357 176.094 0.470 0.000 1.058 83 V CA -0.568 61.898 62.300 0.276 0.000 0.952 83 V CB 1.776 33.668 31.823 0.115 0.000 1.019 83 V HN 0.817 nan 8.190 nan 0.000 0.445 84 T N 1.363 116.127 114.554 0.350 0.000 2.807 84 T HA 0.432 4.782 4.350 0.000 0.000 0.279 84 T C 1.144 175.930 174.700 0.142 0.000 0.993 84 T CA 0.233 62.470 62.100 0.228 0.000 0.970 84 T CB 1.499 70.480 68.868 0.189 0.000 0.950 84 T HN 1.290 nan 8.240 nan 0.000 0.441 85 S N 3.846 119.556 115.700 0.017 0.000 2.345 85 S HA 0.038 4.508 4.470 0.000 0.000 0.220 85 S C 2.309 176.830 174.600 -0.132 0.000 1.031 85 S CA 1.183 59.394 58.200 0.019 0.000 0.996 85 S CB -1.225 61.907 63.200 -0.112 0.000 0.882 85 S HN 0.901 nan 8.310 nan 0.000 0.445 86 G N 1.454 110.110 108.800 -0.240 0.000 2.418 86 G HA2 0.094 4.054 3.960 0.000 0.000 0.217 86 G HA3 0.094 4.054 3.960 0.000 0.000 0.217 86 G C 1.497 175.882 174.900 -0.858 0.000 1.158 86 G CA 0.664 45.526 45.100 -0.397 0.000 0.771 86 G HN 0.675 nan 8.290 nan 0.000 0.545 87 G N 0.475 108.926 108.800 -0.581 0.000 2.432 87 G HA2 -0.127 3.833 3.960 0.000 0.000 0.219 87 G HA3 -0.127 3.833 3.960 0.000 0.000 0.219 87 G C 2.087 176.877 174.900 -0.183 0.000 1.135 87 G CA 1.411 46.269 45.100 -0.403 0.000 0.767 87 G HN 0.426 nan 8.290 nan 0.000 0.550 88 S N 0.555 116.180 115.700 -0.125 0.000 2.387 88 S HA -0.008 4.462 4.470 0.000 0.000 0.226 88 S C 2.533 177.038 174.600 -0.159 0.000 1.026 88 S CA 0.995 59.150 58.200 -0.076 0.000 0.972 88 S CB -0.472 62.717 63.200 -0.018 0.000 0.814 88 S HN 0.525 nan 8.310 nan 0.000 0.477 89 G N 1.606 110.280 108.800 -0.210 0.000 2.476 89 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 89 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 89 G C 1.066 175.923 174.900 -0.072 0.000 1.164 89 G CA 0.921 45.930 45.100 -0.151 0.000 0.768 89 G HN 0.453 nan 8.290 nan 0.000 0.560 90 F N 1.686 121.509 119.950 -0.212 0.000 2.134 90 F HA 0.041 4.568 4.527 0.000 0.000 0.299 90 F C 2.897 178.399 175.800 -0.496 0.000 1.097 90 F CA 0.318 58.141 58.000 -0.296 0.000 1.264 90 F CB -1.338 37.502 39.000 -0.265 0.000 1.001 90 F HN 0.189 nan 8.300 nan 0.000 0.479 91 G N 1.144 109.615 108.800 -0.549 0.000 2.422 91 G HA2 -0.110 3.850 3.960 0.000 0.000 0.218 91 G HA3 -0.110 3.850 3.960 0.000 0.000 0.218 91 G C 1.100 175.681 174.900 -0.531 0.000 1.146 91 G CA 0.768 45.152 45.100 -1.192 0.000 0.769 91 G HN 0.361 nan 8.290 nan 0.000 0.547 95 I N 1.068 121.698 120.570 0.100 0.000 2.315 95 I HA -0.188 3.982 4.170 0.000 0.000 0.248 95 I C 2.358 178.558 176.117 0.139 0.000 1.117 95 I CA 1.283 62.758 61.300 0.291 0.000 1.404 95 I CB -0.224 37.915 38.000 0.231 0.000 1.071 95 I HN 0.367 nan 8.210 nan 0.000 0.419 96 L N 0.684 121.864 121.223 -0.073 0.000 2.013 96 L HA -0.292 4.048 4.340 0.000 0.000 0.212 96 L C 2.885 179.544 176.870 -0.351 0.000 1.073 96 L CA 1.676 56.331 54.840 -0.307 0.000 0.753 96 L CB -0.708 41.107 42.059 -0.407 0.000 0.890 96 L HN 0.291 nan 8.230 nan 0.000 0.432 97 A N -0.010 122.671 122.820 -0.232 0.000 1.908 97 A HA -0.160 4.160 4.320 0.000 0.000 0.218 97 A C 2.364 179.710 177.584 -0.397 0.000 1.181 97 A CA 1.853 53.733 52.037 -0.261 0.000 0.627 97 A CB -1.215 17.685 19.000 -0.166 0.000 0.818 97 A HN 0.483 nan 8.150 nan 0.000 0.445 98 G N -0.145 108.453 108.800 -0.337 0.000 2.408 98 G HA2 -0.134 3.826 3.960 0.000 0.000 0.217 98 G HA3 -0.134 3.826 3.960 0.000 0.000 0.217 98 G C 1.514 176.090 174.900 -0.540 0.000 1.150 98 G CA 1.022 45.656 45.100 -0.776 0.000 0.776 98 G HN 0.485 nan 8.290 nan 0.000 0.542 99 I N 0.788 121.221 120.570 -0.228 0.000 2.179 99 I HA -0.162 4.008 4.170 0.000 0.000 0.242 99 I C 2.391 178.453 176.117 -0.091 0.000 1.088 99 I CA 1.529 62.772 61.300 -0.095 0.000 1.357 99 I CB -0.241 37.800 38.000 0.068 0.000 1.051 99 I HN 0.090 nan 8.210 nan 0.000 0.409 100 D N 0.793 121.105 120.400 -0.147 0.000 2.178 100 D HA -0.152 4.488 4.640 0.000 0.000 0.201 100 D C 2.178 178.388 176.300 -0.149 0.000 0.980 100 D CA 1.236 55.202 54.000 -0.058 0.000 0.842 100 D CB 0.102 40.828 40.800 -0.124 0.000 0.948 100 D HN 0.170 nan 8.370 nan 0.000 0.472 101 R N -1.355 118.941 120.500 -0.339 0.000 2.317 101 R HA 0.249 4.589 4.340 0.000 0.000 0.208 101 R C 1.217 177.352 176.300 -0.275 0.000 0.914 101 R CA 0.579 56.451 56.100 -0.380 0.000 1.060 101 R CB 0.619 30.480 30.300 -0.733 0.000 1.015 101 R HN 0.180 nan 8.270 nan 0.000 0.498 102 G N 0.810 109.473 108.800 -0.228 0.000 2.147 102 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 102 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 102 G C 0.405 175.267 174.900 -0.063 0.000 1.005 102 G CA 0.075 45.107 45.100 -0.113 0.000 0.713 102 G HN 0.245 nan 8.290 nan 0.000 0.515 103 Y N -0.412 119.681 120.300 -0.345 0.000 2.165 103 Y HA 0.118 4.668 4.550 0.000 0.000 0.286 103 Y C 2.033 177.683 175.900 -0.417 0.000 1.155 103 Y CA 1.303 59.113 58.100 -0.484 0.000 1.164 103 Y CB -0.724 37.134 38.460 -1.004 0.000 0.978 103 Y HN 0.815 nan 8.280 nan 0.000 0.513 104 V N -3.071 116.700 119.914 -0.239 0.000 3.102 104 V HA 0.695 4.815 4.120 0.000 0.000 0.312 104 V C 0.089 176.115 176.094 -0.113 0.000 1.135 104 V CA -1.220 60.934 62.300 -0.243 0.000 1.022 104 V CB 1.547 33.030 31.823 -0.566 0.000 1.056 104 V HN 0.083 nan 8.190 nan 0.000 0.436 105 S N 1.540 117.215 115.700 -0.041 0.000 2.600 105 S HA 0.353 4.823 4.470 0.000 0.000 0.265 105 S C 0.936 175.564 174.600 0.047 0.000 1.325 105 S CA 0.080 58.285 58.200 0.009 0.000 1.002 105 S CB 0.741 63.961 63.200 0.032 0.000 0.921 105 S HN 0.868 nan 8.310 nan 0.000 0.554 106 R N 0.437 120.972 120.500 0.058 0.000 2.091 106 R HA -0.131 4.209 4.340 0.000 0.000 0.238 106 R C 2.456 178.818 176.300 0.103 0.000 1.136 106 R CA 1.907 58.064 56.100 0.095 0.000 0.959 106 R CB -0.362 29.970 30.300 0.052 0.000 0.856 106 R HN 0.930 nan 8.270 nan 0.000 0.437 107 E N 0.094 120.339 120.200 0.075 0.000 2.072 107 E HA -0.181 4.169 4.350 0.000 0.000 0.191 107 E C 1.644 178.323 176.600 0.132 0.000 0.985 107 E CA 0.920 57.366 56.400 0.077 0.000 0.801 107 E CB 0.227 29.959 29.700 0.053 0.000 0.750 107 E HN 0.196 nan 8.360 nan 0.000 0.452 108 E N -0.140 120.158 120.200 0.164 0.000 2.077 108 E HA -0.125 4.225 4.350 0.000 0.000 0.193 108 E C 2.015 178.862 176.600 0.412 0.000 0.989 108 E CA 1.067 57.636 56.400 0.281 0.000 0.800 108 E CB -0.479 29.397 29.700 0.294 0.000 0.746 108 E HN 0.422 nan 8.360 nan 0.000 0.452 109 G N 1.419 110.407 108.800 0.313 0.000 2.421 109 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 109 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 109 G C 1.634 176.754 174.900 0.366 0.000 1.171 109 G CA 0.840 46.159 45.100 0.366 0.000 0.775 109 G HN 0.255 nan 8.290 nan 0.000 0.543 110 L N 0.649 122.051 121.223 0.298 0.000 2.046 110 L HA 0.061 4.401 4.340 0.000 0.000 0.208 110 L C 2.874 179.860 176.870 0.194 0.000 1.077 110 L CA 1.670 56.663 54.840 0.255 0.000 0.747 110 L CB -0.532 41.578 42.059 0.085 0.000 0.896 110 L HN 0.144 nan 8.230 nan 0.000 0.432 111 R N -0.737 119.862 120.500 0.165 0.000 2.096 111 R HA -0.144 4.196 4.340 0.000 0.000 0.235 111 R C 1.272 177.624 176.300 0.087 0.000 1.127 111 R CA 0.709 56.876 56.100 0.111 0.000 0.968 111 R CB -0.429 29.930 30.300 0.098 0.000 0.861 111 R HN 0.240 nan 8.270 nan 0.000 0.440 115 K N 1.669 122.078 120.400 0.016 0.000 2.025 115 K HA 0.018 4.338 4.320 0.000 0.000 0.207 115 K C 2.026 178.622 176.600 -0.007 0.000 1.049 115 K CA 1.316 57.595 56.287 -0.014 0.000 0.933 115 K CB 0.067 32.528 32.500 -0.064 0.000 0.714 115 K HN 0.036 nan 8.250 nan 0.000 0.438 116 I N 0.564 121.122 120.570 -0.020 0.000 2.142 116 I HA -0.274 3.896 4.170 0.000 0.000 0.240 116 I C 2.219 178.359 176.117 0.038 0.000 1.078 116 I CA 0.944 62.229 61.300 -0.024 0.000 1.343 116 I CB -0.181 37.791 38.000 -0.047 0.000 1.046 116 I HN -0.014 nan 8.210 nan 0.000 0.405 117 V N 1.073 121.014 119.914 0.044 0.000 2.343 117 V HA -0.239 3.881 4.120 0.000 0.000 0.247 117 V C 2.586 178.709 176.094 0.048 0.000 1.051 117 V CA 2.207 64.543 62.300 0.059 0.000 1.036 117 V CB -1.452 30.418 31.823 0.079 0.000 0.654 117 V HN 0.602 nan 8.190 nan 0.000 0.451 118 G N -0.893 107.931 108.800 0.041 0.000 2.440 118 G HA2 -0.339 3.622 3.960 0.000 0.000 0.218 118 G HA3 -0.339 3.622 3.960 0.000 0.000 0.218 118 G C 1.573 176.466 174.900 -0.011 0.000 1.154 118 G CA 1.077 46.186 45.100 0.015 0.000 0.767 118 G HN 0.514 nan 8.290 nan 0.000 0.552 119 F N 1.122 120.991 119.950 -0.136 0.000 2.134 119 F HA 0.021 4.548 4.527 0.000 0.000 0.299 119 F C 2.401 178.050 175.800 -0.253 0.000 1.097 119 F CA 1.213 59.082 58.000 -0.218 0.000 1.264 119 F CB -0.101 38.736 39.000 -0.271 0.000 1.001 119 F HN 0.050 nan 8.300 nan 0.000 0.479 120 L N 0.005 121.187 121.223 -0.068 0.000 2.201 120 L HA -0.167 4.173 4.340 0.000 0.000 0.212 120 L C 2.186 179.042 176.870 -0.025 0.000 1.105 120 L CA 1.319 56.123 54.840 -0.062 0.000 0.775 120 L CB -0.694 41.395 42.059 0.050 0.000 0.913 120 L HN 0.186 nan 8.230 nan 0.000 0.440 121 E N 0.114 120.282 120.200 -0.054 0.000 2.208 121 E HA -0.177 4.173 4.350 0.000 0.000 0.193 121 E C 1.811 178.336 176.600 -0.125 0.000 0.988 121 E CA 0.903 57.274 56.400 -0.048 0.000 0.828 121 E CB 0.187 29.872 29.700 -0.024 0.000 0.763 121 E HN 0.453 nan 8.360 nan 0.000 0.478 122 K N -0.065 120.190 120.400 -0.241 0.000 2.365 122 K HA 0.221 4.541 4.320 0.000 0.000 0.195 122 K C 0.528 176.896 176.600 -0.385 0.000 1.079 122 K CA 0.116 56.237 56.287 -0.278 0.000 0.979 122 K CB 0.791 33.129 32.500 -0.269 0.000 0.929 122 K HN -0.057 nan 8.250 nan 0.000 0.523 123 A N 1.833 124.266 122.820 -0.645 0.000 2.406 123 A HA 0.062 4.382 4.320 0.000 0.000 0.243 123 A C -0.604 176.893 177.584 -0.145 0.000 1.082 123 A CA -0.317 51.292 52.037 -0.713 0.000 0.786 123 A CB 0.046 18.045 19.000 -1.668 0.000 1.029 123 A HN 0.131 nan 8.150 nan 0.000 0.495 124 D N 0.885 121.368 120.400 0.137 0.000 2.583 124 D HA 0.205 4.845 4.640 0.000 0.000 0.232 124 D C 0.419 176.772 176.300 0.089 0.000 1.128 124 D CA 1.236 55.313 54.000 0.129 0.000 0.859 124 D CB 0.197 41.212 40.800 0.358 0.000 1.169 124 D HN 0.435 nan 8.370 nan 0.000 0.481 125 R N 1.206 121.442 120.500 -0.440 0.000 2.867 125 R HA 0.575 4.915 4.340 0.000 0.000 0.268 125 R C -0.938 174.816 176.300 -0.910 0.000 1.014 125 R CA -0.871 54.950 56.100 -0.466 0.000 0.946 125 R CB 1.489 31.579 30.300 -0.350 0.000 1.208 125 R HN 0.263 nan 8.270 nan 0.000 0.477 126 F N 1.847 121.795 119.950 -0.003 0.000 2.771 126 F HA 0.303 4.830 4.527 0.000 0.000 0.365 126 F C -0.092 175.727 175.800 0.032 0.000 1.169 126 F CA -0.986 57.098 58.000 0.140 0.000 1.093 126 F CB 1.476 40.657 39.000 0.301 0.000 1.363 126 F HN 0.331 nan 8.300 nan 0.000 0.496 127 K N 1.734 122.046 120.400 -0.147 0.000 3.096 127 K HA -0.226 4.094 4.320 0.000 0.000 0.266 127 K C 1.134 177.562 176.600 -0.287 0.000 1.043 127 K CA 0.911 56.944 56.287 -0.423 0.000 0.758 127 K CB -1.529 30.441 32.500 -0.883 0.000 1.260 127 K HN 1.244 nan 8.250 nan 0.000 0.481 128 G N -1.742 106.884 108.800 -0.291 0.000 2.245 128 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 128 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 128 G C 0.355 174.948 174.900 -0.513 0.000 0.985 128 G CA 0.914 45.797 45.100 -0.361 0.000 0.625 128 G HN 1.032 nan 8.290 nan 0.000 0.536 129 A N -0.662 121.941 122.820 -0.362 0.000 2.271 129 A HA 0.803 5.123 4.320 0.000 0.000 0.288 129 A C -0.277 177.141 177.584 -0.277 0.000 1.094 129 A CA -0.364 51.445 52.037 -0.379 0.000 0.828 129 A CB 0.613 19.431 19.000 -0.305 0.000 1.091 129 A HN 0.660 nan 8.150 nan 0.000 0.493 130 Y N 0.443 120.779 120.300 0.059 0.000 2.457 130 Y HA 0.483 5.033 4.550 0.000 0.000 0.333 130 Y C -1.868 174.046 175.900 0.023 0.000 1.119 130 Y CA -2.298 55.890 58.100 0.146 0.000 1.143 130 Y CB 1.301 39.854 38.460 0.156 0.000 1.230 130 Y HN 0.484 nan 8.280 nan 0.000 0.469 131 P HA 0.009 nan 4.420 nan 0.000 0.274 131 P C 0.238 177.359 177.300 -0.299 0.000 1.246 131 P CA 0.178 63.194 63.100 -0.140 0.000 0.795 131 P CB 1.087 32.661 31.700 -0.210 0.000 1.006 132 H N 0.390 119.257 119.070 -0.339 0.000 2.319 132 H HA -0.078 4.478 4.556 0.000 0.000 0.299 132 H C -0.067 174.831 175.328 -0.716 0.000 1.092 132 H CA 1.109 56.796 56.048 -0.603 0.000 1.302 132 H CB 0.181 29.439 29.762 -0.839 0.000 1.373 132 H HN 0.375 nan 8.280 nan 0.000 0.497 133 W N -0.216 121.002 121.300 -0.136 0.000 2.915 133 W HA 0.219 4.879 4.660 0.000 0.000 0.337 133 W C -1.137 175.263 176.519 -0.198 0.000 1.102 133 W CA -1.052 56.211 57.345 -0.136 0.000 1.224 133 W CB 0.769 30.186 29.460 -0.070 0.000 1.416 133 W HN 0.185 nan 8.180 nan 0.000 0.503 134 W N 1.359 122.915 121.300 0.427 0.000 2.820 134 W HA 0.161 4.821 4.660 0.000 0.000 0.350 134 W C 0.166 176.838 176.519 0.255 0.000 1.116 134 W CA -0.888 56.667 57.345 0.350 0.000 1.146 134 W CB 1.155 30.866 29.460 0.418 0.000 1.433 134 W HN 0.164 nan 8.180 nan 0.000 0.561 135 N N 0.810 119.793 118.700 0.472 0.000 2.411 135 N HA 0.096 4.836 4.740 0.000 0.000 0.259 135 N C 1.094 176.767 175.510 0.273 0.000 1.103 135 N CA 0.332 53.548 53.050 0.276 0.000 0.954 135 N CB 1.382 39.988 38.487 0.198 0.000 1.085 135 N HN 0.605 nan 8.380 nan 0.000 0.485 136 G N 3.111 111.997 108.800 0.144 0.000 2.462 136 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 136 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 136 G C 0.981 175.901 174.900 0.035 0.000 1.121 136 G CA 0.592 45.682 45.100 -0.018 0.000 0.758 136 G HN 0.739 nan 8.290 nan 0.000 0.559 137 E N -0.419 119.810 120.200 0.048 0.000 2.371 137 E HA -0.020 4.330 4.350 0.000 0.000 0.194 137 E C 2.444 179.070 176.600 0.044 0.000 1.012 137 E CA 1.254 57.672 56.400 0.030 0.000 0.860 137 E CB 0.137 29.845 29.700 0.013 0.000 0.811 137 E HN 0.612 nan 8.360 nan 0.000 0.502 138 T N -4.498 110.095 114.554 0.064 0.000 2.954 138 T HA 0.284 4.634 4.350 0.000 0.000 0.252 138 T C 1.605 176.156 174.700 -0.249 0.000 0.983 138 T CA 0.394 62.468 62.100 -0.044 0.000 0.941 138 T CB 0.838 69.741 68.868 0.058 0.000 1.141 138 T HN 0.179 nan 8.240 nan 0.000 0.500 139 G N 1.775 110.543 108.800 -0.054 0.000 2.162 139 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 139 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 139 G C -0.133 174.698 174.900 -0.115 0.000 0.976 139 G CA 0.298 45.216 45.100 -0.304 0.000 0.655 139 G HN 0.754 nan 8.290 nan 0.000 0.533 140 H N -0.595 118.637 119.070 0.270 0.000 2.472 140 H HA 0.508 5.064 4.556 0.000 0.000 0.335 140 H C 0.682 176.295 175.328 0.474 0.000 1.136 140 H CA -0.305 55.938 56.048 0.326 0.000 1.264 140 H CB 1.605 31.481 29.762 0.191 0.000 1.486 140 H HN 0.217 nan 8.280 nan 0.000 0.517 141 V N 2.592 122.858 119.914 0.586 0.000 2.694 141 V HA -0.079 4.041 4.120 0.000 0.000 0.306 141 V C 0.070 176.340 176.094 0.293 0.000 1.054 141 V CA 0.158 62.690 62.300 0.387 0.000 1.161 141 V CB 0.756 32.786 31.823 0.346 0.000 0.916 141 V HN 0.756 nan 8.190 nan 0.000 0.490 142 Q N 8.532 128.485 119.800 0.254 0.000 2.372 142 Q HA 0.536 4.876 4.340 0.000 0.000 0.259 142 Q C -2.594 173.522 176.000 0.193 0.000 0.993 142 Q CA -2.036 53.882 55.803 0.191 0.000 0.854 142 Q CB 1.733 30.567 28.738 0.161 0.000 1.231 142 Q HN 0.613 nan 8.270 nan 0.000 0.462 143 P HA 0.043 nan 4.420 nan 0.000 0.269 143 P C -1.133 176.273 177.300 0.176 0.000 1.209 143 P CA -0.099 63.075 63.100 0.123 0.000 0.776 143 P CB 0.335 32.053 31.700 0.031 0.000 0.876 144 F N 3.049 123.082 119.950 0.138 0.000 2.350 144 F HA 0.520 5.047 4.527 0.000 0.000 0.365 144 F C 0.850 176.643 175.800 -0.011 0.000 1.122 144 F CA 0.369 58.412 58.000 0.071 0.000 1.139 144 F CB -0.208 38.969 39.000 0.295 0.000 1.220 144 F HN 0.693 nan 8.300 nan 0.000 0.499 145 G N 4.963 113.408 108.800 -0.591 0.000 2.901 145 G HA2 -0.310 3.650 3.960 0.000 0.000 0.654 145 G HA3 -0.310 3.650 3.960 0.000 0.000 0.654 145 G C 0.568 175.309 174.900 -0.265 0.000 1.550 145 G CA 0.215 45.020 45.100 -0.492 0.000 0.978 145 G HN 0.821 nan 8.290 nan 0.000 0.566 146 Q N -0.065 119.578 119.800 -0.262 0.000 2.077 146 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 146 Q C 2.267 178.070 176.000 -0.329 0.000 0.989 146 Q CA 2.118 57.777 55.803 -0.240 0.000 0.853 146 Q CB -0.162 28.415 28.738 -0.269 0.000 0.907 146 Q HN 0.685 nan 8.270 nan 0.000 0.418 147 K N -0.263 119.858 120.400 -0.466 0.000 2.367 147 K HA 0.023 4.343 4.320 0.000 0.000 0.194 147 K C -0.042 176.413 176.600 -0.242 0.000 1.027 147 K CA 0.072 55.989 56.287 -0.615 0.000 1.075 147 K CB 0.481 32.549 32.500 -0.719 0.000 0.845 147 K HN 0.032 nan 8.250 nan 0.000 0.529 148 D N 2.165 122.457 120.400 -0.181 0.000 2.631 148 D HA 0.006 4.646 4.640 0.000 0.000 0.227 148 D C -0.309 175.973 176.300 -0.030 0.000 1.146 148 D CA -0.084 53.851 54.000 -0.109 0.000 1.009 148 D CB -0.165 40.596 40.800 -0.066 0.000 1.057 148 D HN 0.154 nan 8.370 nan 0.000 0.509 149 N N 1.159 119.805 118.700 -0.089 0.000 2.299 149 N HA 0.184 4.924 4.740 0.000 0.000 0.246 149 N C 0.472 175.718 175.510 -0.440 0.000 1.254 149 N CA -0.592 52.381 53.050 -0.128 0.000 0.879 149 N CB 0.657 39.127 38.487 -0.029 0.000 1.214 149 N HN 0.219 nan 8.380 nan 0.000 0.510 150 G N -0.791 107.653 108.800 -0.595 0.000 3.291 150 G HA2 0.604 4.564 3.960 0.000 0.000 0.173 150 G HA3 0.604 4.564 3.960 0.000 0.000 0.173 150 G C -0.403 174.012 174.900 -0.808 0.000 1.099 150 G CA -0.303 44.017 45.100 -1.298 0.000 0.794 150 G HN 0.227 nan 8.290 nan 0.000 0.651 151 G N -0.357 108.324 108.800 -0.200 0.000 2.442 151 G HA2 0.425 4.385 3.960 0.000 0.000 0.249 151 G HA3 0.425 4.385 3.960 0.000 0.000 0.249 151 G C -1.085 173.943 174.900 0.214 0.000 1.263 151 G CA 0.043 45.287 45.100 0.241 0.000 0.846 151 G HN 0.325 nan 8.290 nan 0.000 0.555 152 D N 2.148 122.601 120.400 0.090 0.000 2.454 152 D HA 0.134 4.774 4.640 0.000 0.000 0.247 152 D C 0.938 177.134 176.300 -0.174 0.000 1.129 152 D CA -0.697 53.336 54.000 0.055 0.000 0.877 152 D CB 1.704 42.543 40.800 0.064 0.000 1.082 152 D HN 0.105 nan 8.370 nan 0.000 0.537 153 L N 4.181 125.214 121.223 -0.318 0.000 2.291 153 L HA -0.038 4.302 4.340 0.000 0.000 0.214 153 L C 1.865 178.454 176.870 -0.468 0.000 1.120 153 L CA 1.118 55.667 54.840 -0.485 0.000 0.799 153 L CB 0.134 41.850 42.059 -0.571 0.000 0.925 153 L HN 0.354 nan 8.230 nan 0.000 0.446 154 V N -0.894 118.603 119.914 -0.696 0.000 2.323 154 V HA -0.162 3.958 4.120 0.000 0.000 0.244 154 V C 2.473 178.101 176.094 -0.777 0.000 1.041 154 V CA 1.408 63.163 62.300 -0.908 0.000 1.025 154 V CB -0.507 30.501 31.823 -1.358 0.000 0.656 154 V HN 0.382 nan 8.190 nan 0.000 0.451 155 E N 0.337 120.268 120.200 -0.448 0.000 2.077 155 E HA -0.185 4.165 4.350 0.000 0.000 0.193 155 E C 2.312 178.786 176.600 -0.210 0.000 0.989 155 E CA 1.901 58.133 56.400 -0.281 0.000 0.800 155 E CB -0.675 28.823 29.700 -0.336 0.000 0.746 155 E HN 0.583 nan 8.360 nan 0.000 0.452 156 T N 1.555 116.007 114.554 -0.171 0.000 2.720 156 T HA -0.168 4.182 4.350 0.000 0.000 0.268 156 T C 1.986 176.700 174.700 0.024 0.000 1.037 156 T CA 1.665 63.754 62.100 -0.018 0.000 1.144 156 T CB -0.281 68.511 68.868 -0.126 0.000 0.864 156 T HN 0.302 nan 8.240 nan 0.000 0.444 157 A N 1.167 123.945 122.820 -0.070 0.000 1.883 157 A HA -0.043 4.277 4.320 0.000 0.000 0.217 157 A C 1.958 179.474 177.584 -0.113 0.000 1.186 157 A CA 1.489 53.505 52.037 -0.035 0.000 0.624 157 A CB -0.944 17.855 19.000 -0.335 0.000 0.822 157 A HN 0.451 nan 8.150 nan 0.000 0.444 158 F N -0.590 119.326 119.950 -0.056 0.000 2.146 158 F HA 0.080 4.607 4.527 0.000 0.000 0.298 158 F C 1.271 176.994 175.800 -0.129 0.000 1.096 158 F CA -0.187 57.760 58.000 -0.089 0.000 1.275 158 F CB -1.140 37.741 39.000 -0.199 0.000 1.008 158 F HN 0.202 nan 8.300 nan 0.000 0.480 162 G N 1.831 110.632 108.800 0.002 0.000 2.394 162 G HA2 -0.123 3.837 3.960 0.000 0.000 0.214 162 G HA3 -0.123 3.837 3.960 0.000 0.000 0.214 162 G C 1.212 176.102 174.900 -0.017 0.000 1.176 162 G CA 0.868 45.960 45.100 -0.014 0.000 0.786 162 G HN 0.219 nan 8.290 nan 0.000 0.533 163 L N 0.086 121.299 121.223 -0.017 0.000 2.083 163 L HA 0.000 4.340 4.340 0.000 0.000 0.209 163 L C 2.876 179.737 176.870 -0.014 0.000 1.083 163 L CA 0.549 55.384 54.840 -0.008 0.000 0.752 163 L CB -0.345 41.725 42.059 0.018 0.000 0.899 163 L HN 0.182 nan 8.230 nan 0.000 0.433 164 L N -0.617 120.548 121.223 -0.096 0.000 2.141 164 L HA -0.169 4.171 4.340 0.000 0.000 0.209 164 L C 2.831 179.719 176.870 0.030 0.000 1.094 164 L CA 0.926 55.647 54.840 -0.199 0.000 0.763 164 L CB -0.701 40.998 42.059 -0.600 0.000 0.908 164 L HN 0.249 nan 8.230 nan 0.000 0.437 165 A N -0.133 122.742 122.820 0.093 0.000 1.898 165 A HA -0.120 4.200 4.320 0.000 0.000 0.216 165 A C 2.304 179.926 177.584 0.063 0.000 1.181 165 A CA 1.511 53.616 52.037 0.113 0.000 0.620 165 A CB -0.661 18.391 19.000 0.086 0.000 0.819 165 A HN 0.192 nan 8.150 nan 0.000 0.442 166 V N -0.003 119.906 119.914 -0.008 0.000 2.343 166 V HA -0.287 3.833 4.120 0.000 0.000 0.247 166 V C 2.527 178.604 176.094 -0.029 0.000 1.051 166 V CA 2.131 64.362 62.300 -0.115 0.000 1.036 166 V CB -1.133 30.596 31.823 -0.158 0.000 0.654 166 V HN 0.790 nan 8.190 nan 0.000 0.451 167 H N 0.347 119.427 119.070 0.017 0.000 2.319 167 H HA -0.190 4.366 4.556 0.000 0.000 0.297 167 H C 2.353 177.763 175.328 0.138 0.000 1.097 167 H CA 2.084 58.194 56.048 0.104 0.000 1.285 167 H CB 0.115 29.947 29.762 0.117 0.000 1.368 167 H HN 0.381 nan 8.280 nan 0.000 0.495 168 Q N -0.268 119.682 119.800 0.250 0.000 2.123 168 Q HA -0.145 4.195 4.340 0.000 0.000 0.199 168 Q C 2.175 178.261 176.000 0.143 0.000 0.966 168 Q CA 0.853 56.769 55.803 0.188 0.000 0.845 168 Q CB -0.740 28.121 28.738 0.205 0.000 0.907 168 Q HN 0.570 nan 8.270 nan 0.000 0.439 169 Y N -0.401 119.904 120.300 0.009 0.000 2.274 169 Y HA -0.230 4.320 4.550 0.000 0.000 0.290 169 Y C 1.272 177.279 175.900 0.178 0.000 1.145 169 Y CA 1.212 59.323 58.100 0.019 0.000 1.203 169 Y CB 0.101 38.501 38.460 -0.100 0.000 0.984 169 Y HN 0.061 nan 8.280 nan 0.000 0.533 170 Y N -1.457 118.834 120.300 -0.015 0.000 2.458 170 Y HA 0.342 4.892 4.550 0.000 0.000 0.254 170 Y C 2.244 178.052 175.900 -0.154 0.000 1.120 170 Y CA -0.195 57.848 58.100 -0.095 0.000 1.282 170 Y CB -0.908 37.536 38.460 -0.027 0.000 1.109 170 Y HN 0.154 nan 8.280 nan 0.000 0.526 171 A N 0.295 123.090 122.820 -0.041 0.000 1.978 171 A HA -0.164 4.156 4.320 0.000 0.000 0.220 171 A C 1.499 179.041 177.584 -0.070 0.000 1.170 171 A CA 1.696 53.657 52.037 -0.126 0.000 0.636 171 A CB -0.331 18.603 19.000 -0.111 0.000 0.810 171 A HN 0.442 nan 8.150 nan 0.000 0.448 172 E N -0.623 119.541 120.200 -0.060 0.000 2.685 172 E HA 0.287 4.637 4.350 0.000 0.000 0.208 172 E C 0.810 177.359 176.600 -0.085 0.000 0.996 172 E CA -0.031 56.331 56.400 -0.063 0.000 1.054 172 E CB 0.547 30.216 29.700 -0.052 0.000 1.075 172 E HN 0.492 nan 8.360 nan 0.000 0.460 173 G N 1.477 110.215 108.800 -0.102 0.000 2.582 173 G HA2 0.174 4.134 3.960 0.000 0.000 0.232 173 G HA3 0.174 4.134 3.960 0.000 0.000 0.232 173 G C 0.367 175.184 174.900 -0.139 0.000 1.458 173 G CA -0.301 44.711 45.100 -0.147 0.000 1.062 173 G HN 0.214 nan 8.290 nan 0.000 0.566 174 S N -1.002 114.595 115.700 -0.172 0.000 2.596 174 S HA 0.398 4.868 4.470 0.000 0.000 0.260 174 S C 1.773 176.300 174.600 -0.122 0.000 1.336 174 S CA 0.412 58.532 58.200 -0.134 0.000 0.993 174 S CB 1.086 64.204 63.200 -0.137 0.000 0.923 174 S HN 1.297 nan 8.310 nan 0.000 0.567 175 A N 0.935 123.704 122.820 -0.085 0.000 1.917 175 A HA -0.137 4.183 4.320 0.000 0.000 0.219 175 A C 2.031 179.571 177.584 -0.073 0.000 1.182 175 A CA 2.049 54.047 52.037 -0.065 0.000 0.633 175 A CB -1.296 17.677 19.000 -0.044 0.000 0.819 175 A HN 0.916 nan 8.150 nan 0.000 0.448 176 E N -0.136 120.010 120.200 -0.089 0.000 2.106 176 E HA -0.113 4.237 4.350 0.000 0.000 0.192 176 E C 1.955 178.470 176.600 -0.141 0.000 0.984 176 E CA 1.350 57.697 56.400 -0.088 0.000 0.806 176 E CB -0.201 29.451 29.700 -0.079 0.000 0.750 176 E HN 0.770 nan 8.360 nan 0.000 0.458 177 E N 0.709 120.748 120.200 -0.267 0.000 2.072 177 E HA -0.138 4.212 4.350 0.000 0.000 0.191 177 E C 1.844 178.312 176.600 -0.220 0.000 0.985 177 E CA 0.914 57.004 56.400 -0.516 0.000 0.801 177 E CB -0.004 29.176 29.700 -0.866 0.000 0.750 177 E HN 0.130 nan 8.360 nan 0.000 0.452 178 K N 0.797 121.114 120.400 -0.138 0.000 2.152 178 K HA -0.177 4.143 4.320 0.000 0.000 0.206 178 K C 2.066 178.663 176.600 -0.006 0.000 1.048 178 K CA 1.095 57.348 56.287 -0.057 0.000 0.933 178 K CB -0.027 32.440 32.500 -0.055 0.000 0.721 178 K HN -0.090 nan 8.250 nan 0.000 0.447 179 K N 0.920 121.315 120.400 -0.008 0.000 2.026 179 K HA -0.078 4.242 4.320 0.000 0.000 0.208 179 K C 1.967 178.606 176.600 0.065 0.000 1.048 179 K CA 0.762 57.064 56.287 0.025 0.000 0.929 179 K CB -0.168 32.338 32.500 0.010 0.000 0.713 179 K HN 0.026 nan 8.250 nan 0.000 0.439 180 L N 0.641 121.910 121.223 0.076 0.000 2.046 180 L HA -0.138 4.202 4.340 0.000 0.000 0.208 180 L C 2.066 179.052 176.870 0.195 0.000 1.077 180 L CA 2.130 57.057 54.840 0.146 0.000 0.747 180 L CB -1.059 41.123 42.059 0.206 0.000 0.896 180 L HN 0.227 nan 8.230 nan 0.000 0.432 181 A N -0.301 122.634 122.820 0.192 0.000 1.933 181 A HA -0.109 4.211 4.320 0.000 0.000 0.218 181 A C 2.365 180.117 177.584 0.280 0.000 1.175 181 A CA 1.484 53.628 52.037 0.178 0.000 0.628 181 A CB -1.193 17.738 19.000 -0.116 0.000 0.814 181 A HN 0.504 nan 8.150 nan 0.000 0.444 182 G N -0.403 108.508 108.800 0.186 0.000 2.440 182 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 182 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 182 G C 1.767 176.778 174.900 0.185 0.000 1.154 182 G CA 0.968 46.183 45.100 0.192 0.000 0.767 182 G HN 0.590 nan 8.290 nan 0.000 0.552 183 R N -0.217 120.379 120.500 0.159 0.000 2.092 183 R HA 0.118 4.458 4.340 0.000 0.000 0.231 183 R C 2.558 178.963 176.300 0.176 0.000 1.119 183 R CA 0.905 57.090 56.100 0.142 0.000 0.970 183 R CB -0.352 30.016 30.300 0.112 0.000 0.864 183 R HN 0.364 nan 8.270 nan 0.000 0.440 184 I N 0.760 121.459 120.570 0.215 0.000 2.226 184 I HA -0.278 3.892 4.170 0.000 0.000 0.245 184 I C 2.038 178.316 176.117 0.268 0.000 1.100 184 I CA 1.531 62.969 61.300 0.231 0.000 1.374 184 I CB -0.290 37.855 38.000 0.242 0.000 1.057 184 I HN 0.177 nan 8.210 nan 0.000 0.413 185 D N 0.979 121.558 120.400 0.299 0.000 2.144 185 D HA -0.259 4.381 4.640 0.000 0.000 0.199 185 D C 2.203 178.666 176.300 0.271 0.000 0.984 185 D CA 1.423 55.593 54.000 0.283 0.000 0.834 185 D CB 0.011 40.960 40.800 0.248 0.000 0.955 185 D HN 0.099 nan 8.370 nan 0.000 0.465 186 K N -0.185 120.335 120.400 0.199 0.000 2.026 186 K HA -0.119 4.201 4.320 0.000 0.000 0.208 186 K C 2.273 178.962 176.600 0.148 0.000 1.048 186 K CA 0.941 57.312 56.287 0.139 0.000 0.929 186 K CB -0.177 32.386 32.500 0.104 0.000 0.713 186 K HN 0.215 nan 8.250 nan 0.000 0.439 187 L N 0.152 121.490 121.223 0.193 0.000 2.042 187 L HA -0.240 4.100 4.340 0.000 0.000 0.210 187 L C 2.487 179.533 176.870 0.292 0.000 1.076 187 L CA 1.671 56.647 54.840 0.226 0.000 0.749 187 L CB -0.693 41.533 42.059 0.279 0.000 0.893 187 L HN 0.542 nan 8.230 nan 0.000 0.432 188 W N 1.616 122.989 121.300 0.122 0.000 2.317 188 W HA -0.270 4.390 4.660 0.000 0.000 0.318 188 W C 2.543 179.149 176.519 0.146 0.000 1.227 188 W CA 1.306 58.731 57.345 0.134 0.000 1.269 188 W CB -0.172 29.329 29.460 0.069 0.000 1.155 188 W HN 0.073 nan 8.180 nan 0.000 0.484 189 R N 0.261 120.737 120.500 -0.041 0.000 2.120 189 R HA -0.165 4.175 4.340 0.000 0.000 0.234 189 R C 2.018 178.271 176.300 -0.078 0.000 1.123 189 R CA 1.803 57.777 56.100 -0.209 0.000 0.975 189 R CB -0.446 29.797 30.300 -0.095 0.000 0.866 189 R HN 0.350 nan 8.270 nan 0.000 0.446 190 E N 0.159 120.361 120.200 0.004 0.000 2.358 190 E HA -0.021 4.329 4.350 0.000 0.000 0.195 190 E C -0.144 176.414 176.600 -0.070 0.000 1.010 190 E CA 0.132 56.538 56.400 0.009 0.000 0.856 190 E CB 0.387 30.073 29.700 -0.023 0.000 0.795 190 E HN 0.000 nan 8.360 nan 0.000 0.504 191 V N 2.604 122.440 119.914 -0.131 0.000 2.479 191 V HA -0.040 4.080 4.120 0.000 0.000 0.281 191 V C 0.222 176.068 176.094 -0.413 0.000 1.031 191 V CA 0.163 62.215 62.300 -0.412 0.000 1.038 191 V CB 0.796 32.225 31.823 -0.657 0.000 0.981 191 V HN 0.059 nan 8.190 nan 0.000 0.478 192 D N 4.555 124.699 120.400 -0.425 0.000 2.564 192 D HA 0.143 4.783 4.640 0.000 0.000 0.226 192 D C 0.679 176.978 176.300 -0.003 0.000 1.149 192 D CA -0.361 53.434 54.000 -0.340 0.000 0.994 192 D CB 0.258 40.774 40.800 -0.473 0.000 1.029 192 D HN 0.581 nan 8.370 nan 0.000 0.517 193 W N 1.702 123.058 121.300 0.092 0.000 2.338 193 W HA -0.173 4.487 4.660 0.000 0.000 0.304 193 W C 2.191 178.828 176.519 0.196 0.000 1.212 193 W CA 0.648 58.056 57.345 0.105 0.000 1.264 193 W CB -0.556 28.907 29.460 0.005 0.000 1.142 193 W HN 0.319 nan 8.180 nan 0.000 0.512 194 N N -0.160 118.763 118.700 0.371 0.000 2.166 194 N HA -0.250 4.490 4.740 0.000 0.000 0.186 194 N C 1.660 177.304 175.510 0.224 0.000 1.019 194 N CA 1.760 54.965 53.050 0.258 0.000 0.856 194 N CB -0.782 37.836 38.487 0.219 0.000 0.993 194 N HN 0.288 nan 8.380 nan 0.000 0.426 195 W N 0.419 121.738 121.300 0.033 0.000 2.305 195 W HA -0.269 4.391 4.660 0.000 0.000 0.308 195 W C 0.421 176.934 176.519 -0.010 0.000 1.226 195 W CA 1.126 58.415 57.345 -0.093 0.000 1.253 195 W CB -0.561 28.708 29.460 -0.320 0.000 1.146 195 W HN 0.192 nan 8.180 nan 0.000 0.507 196 Y N 0.827 121.230 120.300 0.171 0.000 2.553 196 Y HA 0.020 4.570 4.550 0.000 0.000 0.303 196 Y C 2.243 178.229 175.900 0.144 0.000 1.194 196 Y CA 0.939 59.188 58.100 0.249 0.000 1.305 196 Y CB -0.567 38.079 38.460 0.309 0.000 1.045 196 Y HN -0.076 nan 8.280 nan 0.000 0.514 197 R N -0.861 119.695 120.500 0.092 0.000 2.307 197 R HA -0.068 4.272 4.340 0.000 0.000 0.199 197 R C 0.008 176.182 176.300 -0.210 0.000 1.000 197 R CA 0.495 56.623 56.100 0.047 0.000 1.023 197 R CB -0.348 29.976 30.300 0.040 0.000 0.908 197 R HN 0.225 nan 8.270 nan 0.000 0.473 198 H N 0.400 118.942 119.070 -0.880 0.000 2.765 198 H HA -0.132 4.424 4.556 0.000 0.000 0.332 198 H C 0.435 175.249 175.328 -0.856 0.000 1.180 198 H CA 0.551 55.655 56.048 -1.574 0.000 1.142 198 H CB -1.807 26.690 29.762 -2.109 0.000 1.576 198 H HN 0.553 nan 8.280 nan 0.000 0.420 199 G N -0.070 108.462 108.800 -0.446 0.000 2.248 199 G HA2 0.163 4.123 3.960 0.000 0.000 0.263 199 G HA3 0.163 4.123 3.960 0.000 0.000 0.263 199 G C 1.630 176.417 174.900 -0.187 0.000 1.082 199 G CA 1.160 46.097 45.100 -0.271 0.000 0.863 199 G HN 2.005 nan 8.290 nan 0.000 0.495 200 G N -1.658 107.056 108.800 -0.144 0.000 2.147 200 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 200 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 200 G C 0.399 175.278 174.900 -0.033 0.000 1.005 200 G CA 1.035 46.101 45.100 -0.057 0.000 0.713 200 G HN 1.187 nan 8.290 nan 0.000 0.515 201 Q N -0.409 119.362 119.800 -0.048 0.000 2.417 201 Q HA 0.286 4.626 4.340 0.000 0.000 0.241 201 Q C 0.298 176.343 176.000 0.075 0.000 1.008 201 Q CA -0.342 55.465 55.803 0.007 0.000 0.901 201 Q CB 0.340 29.093 28.738 0.025 0.000 1.259 201 Q HN 0.208 nan 8.270 nan 0.000 0.489 202 N N 1.315 120.070 118.700 0.093 0.000 3.303 202 N HA 0.212 4.952 4.740 0.000 0.000 0.304 202 N C -1.188 174.432 175.510 0.183 0.000 1.302 202 N CA 0.160 53.290 53.050 0.134 0.000 1.213 202 N CB 0.387 38.943 38.487 0.116 0.000 1.481 202 N HN 0.216 nan 8.380 nan 0.000 0.546 203 V N 0.075 120.115 119.914 0.210 0.000 3.278 203 V HA 0.401 4.521 4.120 0.000 0.000 0.288 203 V C -1.644 174.584 176.094 0.224 0.000 1.514 203 V CA -0.851 61.601 62.300 0.253 0.000 1.051 203 V CB 2.396 34.297 31.823 0.130 0.000 1.163 203 V HN 0.077 nan 8.190 nan 0.000 0.458 204 L N 3.510 124.837 121.223 0.174 0.000 2.329 204 L HA 0.601 4.941 4.340 0.000 0.000 0.279 204 L C -1.412 175.534 176.870 0.127 0.000 1.014 204 L CA -0.601 54.301 54.840 0.103 0.000 0.814 204 L CB 1.830 43.747 42.059 -0.237 0.000 1.257 204 L HN 0.596 nan 8.230 nan 0.000 0.424 205 Y N 1.094 121.553 120.300 0.265 0.000 2.334 205 Y HA 0.052 4.602 4.550 0.000 0.000 0.328 205 Y C 0.561 176.736 175.900 0.457 0.000 1.130 205 Y CA -0.033 58.313 58.100 0.410 0.000 1.163 205 Y CB 1.342 40.111 38.460 0.515 0.000 1.207 205 Y HN 0.610 nan 8.280 nan 0.000 0.471 206 W N 2.379 123.864 121.300 0.308 0.000 2.381 206 W HA -0.108 4.552 4.660 0.000 0.000 0.301 206 W C -0.397 176.047 176.519 -0.125 0.000 1.205 206 W CA 1.640 58.948 57.345 -0.062 0.000 1.285 206 W CB -0.123 29.167 29.460 -0.283 0.000 1.133 206 W HN 0.661 nan 8.180 nan 0.000 0.521 207 H N -3.008 116.507 119.070 0.743 0.000 2.679 207 H HA 0.409 4.965 4.556 0.000 0.000 0.367 207 H C -1.613 174.087 175.328 0.620 0.000 1.162 207 H CA -0.479 55.911 56.048 0.570 0.000 1.181 207 H CB 1.437 31.394 29.762 0.324 0.000 1.693 207 H HN -0.125 nan 8.280 nan 0.000 0.538 208 W N 1.461 122.959 121.300 0.329 0.000 3.425 208 W HA 0.537 5.197 4.660 0.000 0.000 0.318 208 W C -1.439 174.982 176.519 -0.163 0.000 1.201 208 W CA -0.563 56.674 57.345 -0.180 0.000 1.212 208 W CB 2.162 31.306 29.460 -0.527 0.000 1.355 208 W HN 0.511 nan 8.180 nan 0.000 0.515 209 S N 5.957 120.936 115.700 -1.201 0.000 2.502 209 S HA 0.514 4.984 4.470 0.000 0.000 0.304 209 S C -1.911 171.715 174.600 -1.624 0.000 1.097 209 S CA -1.579 55.971 58.200 -1.083 0.000 1.045 209 S CB 1.993 64.907 63.200 -0.476 0.000 1.019 209 S HN 0.338 nan 8.310 nan 0.000 0.481 210 P HA -0.039 nan 4.420 nan 0.000 0.220 210 P C 0.973 177.955 177.300 -0.529 0.000 1.148 210 P CA 0.862 63.465 63.100 -0.829 0.000 0.803 210 P CB 0.265 31.775 31.700 -0.317 0.000 0.782 211 E N -1.598 118.274 120.200 -0.547 0.000 2.057 211 E HA -0.090 4.260 4.350 0.000 0.000 0.190 211 E C 0.911 177.115 176.600 -0.661 0.000 0.969 211 E CA 0.750 56.782 56.400 -0.614 0.000 0.812 211 E CB -0.055 29.161 29.700 -0.807 0.000 0.777 211 E HN 0.206 nan 8.360 nan 0.000 0.455 212 Y N -0.177 119.924 120.300 -0.332 0.000 2.458 212 Y HA 0.283 4.833 4.550 0.000 0.000 0.256 212 Y C 1.261 176.977 175.900 -0.307 0.000 1.159 212 Y CA 0.251 58.196 58.100 -0.259 0.000 1.261 212 Y CB 0.662 38.992 38.460 -0.217 0.000 1.119 212 Y HN 0.249 nan 8.280 nan 0.000 0.524 213 G N 0.872 109.416 108.800 -0.428 0.000 2.629 213 G HA2 -0.375 3.585 3.960 0.000 0.000 0.313 213 G HA3 -0.375 3.585 3.960 0.000 0.000 0.313 213 G C 0.462 175.004 174.900 -0.597 0.000 1.217 213 G CA 0.765 45.509 45.100 -0.594 0.000 0.994 213 G HN 0.521 nan 8.290 nan 0.000 0.549 214 W N 2.712 123.983 121.300 -0.048 0.000 3.223 214 W HA 0.547 5.207 4.660 0.000 0.000 0.389 214 W C 1.267 177.821 176.519 0.059 0.000 1.118 214 W CA -0.249 57.060 57.345 -0.060 0.000 1.902 214 W CB 0.201 29.405 29.460 -0.426 0.000 1.094 214 W HN 0.501 nan 8.180 nan 0.000 0.666 218 F N 2.605 122.841 119.950 0.476 0.000 2.453 218 F HA 0.543 5.070 4.527 0.000 0.000 0.358 218 F C -2.215 173.635 175.800 0.083 0.000 1.129 218 F CA -1.793 56.373 58.000 0.277 0.000 1.200 218 F CB 1.263 40.463 39.000 0.334 0.000 1.431 218 F HN 0.033 nan 8.300 nan 0.000 0.503 219 P HA 0.081 nan 4.420 nan 0.000 0.276 219 P C -0.681 176.318 177.300 -0.501 0.000 1.230 219 P CA 0.054 62.744 63.100 -0.684 0.000 0.776 219 P CB 1.826 33.037 31.700 -0.815 0.000 0.888 220 V N 5.378 125.161 119.914 -0.218 0.000 2.334 220 V HA 0.184 4.304 4.120 0.000 0.000 0.267 220 V C 0.560 176.651 176.094 -0.005 0.000 1.040 220 V CA -0.341 62.000 62.300 0.068 0.000 0.866 220 V CB -0.544 31.465 31.823 0.310 0.000 1.019 220 V HN 0.571 nan 8.190 nan 0.000 0.468 221 H N 2.720 121.811 119.070 0.035 0.000 2.499 221 H HA 0.652 5.208 4.556 0.000 0.000 0.340 221 H C 0.475 175.458 175.328 -0.575 0.000 1.148 221 H CA -0.190 55.717 56.048 -0.235 0.000 1.215 221 H CB 2.203 31.817 29.762 -0.246 0.000 1.529 221 H HN 0.694 nan 8.280 nan 0.000 0.510 222 G N 0.037 108.142 108.800 -1.157 0.000 2.531 222 G HA2 0.231 4.191 3.960 0.000 0.000 0.313 222 G HA3 0.231 4.191 3.960 0.000 0.000 0.313 222 G C -1.151 173.297 174.900 -0.754 0.000 1.238 222 G CA -0.444 43.654 45.100 -1.670 0.000 0.994 222 G HN 0.523 nan 8.290 nan 0.000 0.493 223 Y N 1.589 121.505 120.300 -0.640 0.000 2.319 223 Y HA 0.401 4.951 4.550 0.000 0.000 0.328 223 Y C 0.446 176.087 175.900 -0.432 0.000 1.133 223 Y CA -0.276 57.471 58.100 -0.588 0.000 1.265 223 Y CB 0.794 38.948 38.460 -0.511 0.000 1.218 223 Y HN 0.834 nan 8.280 nan 0.000 0.508 224 N N 1.527 119.534 118.700 -1.154 0.000 3.587 224 N HA 0.073 4.813 4.740 0.000 0.000 0.339 224 N C -0.074 174.714 175.510 -1.204 0.000 1.636 224 N CA -0.235 51.932 53.050 -1.472 0.000 0.788 224 N CB -0.054 37.651 38.487 -1.302 0.000 2.205 224 N HN 0.459 nan 8.380 nan 0.000 0.600 225 E N -0.551 119.010 120.200 -1.065 0.000 2.516 225 E HA 0.005 4.355 4.350 0.000 0.000 0.199 225 E C -0.029 176.531 176.600 -0.066 0.000 1.069 225 E CA 0.431 56.584 56.400 -0.412 0.000 0.876 225 E CB -0.747 28.816 29.700 -0.230 0.000 0.843 225 E HN 0.493 nan 8.360 nan 0.000 0.530 226 C N 1.267 120.474 119.300 -0.154 0.000 2.693 226 C HA 0.233 4.693 4.460 0.000 0.000 0.286 226 C C 2.079 176.761 174.990 -0.513 0.000 1.277 226 C CA -0.604 58.265 59.018 -0.250 0.000 1.705 226 C CB -1.560 26.031 27.740 -0.248 0.000 1.879 226 C HN 0.379 nan 8.230 nan 0.000 0.607 227 L N 1.290 122.130 121.223 -0.638 0.000 2.043 227 L HA -0.023 4.317 4.340 0.000 0.000 0.212 227 L C 1.277 177.799 176.870 -0.580 0.000 1.075 227 L CA 1.724 56.042 54.840 -0.869 0.000 0.752 227 L CB -0.624 41.182 42.059 -0.421 0.000 0.891 227 L HN 0.299 nan 8.230 nan 0.000 0.432 231 I N 0.712 121.072 120.570 -0.349 0.000 2.179 231 I HA -0.313 3.857 4.170 0.000 0.000 0.242 231 I C 1.896 177.795 176.117 -0.364 0.000 1.088 231 I CA 1.835 62.903 61.300 -0.387 0.000 1.357 231 I CB -0.249 37.492 38.000 -0.433 0.000 1.051 231 I HN 0.226 nan 8.210 nan 0.000 0.409 232 L N 0.116 121.065 121.223 -0.458 0.000 2.156 232 L HA -0.134 4.206 4.340 0.000 0.000 0.208 232 L C 2.818 179.107 176.870 -0.969 0.000 1.095 232 L CA 0.990 55.498 54.840 -0.553 0.000 0.770 232 L CB -0.660 41.051 42.059 -0.579 0.000 0.914 232 L HN 0.228 nan 8.230 nan 0.000 0.439 233 A N 0.285 122.437 122.820 -1.114 0.000 1.908 233 A HA -0.201 4.119 4.320 0.000 0.000 0.218 233 A C 2.515 179.854 177.584 -0.408 0.000 1.181 233 A CA 1.844 53.361 52.037 -0.867 0.000 0.627 233 A CB -0.618 18.145 19.000 -0.395 0.000 0.818 233 A HN 0.402 nan 8.150 nan 0.000 0.445 234 A N -0.393 122.259 122.820 -0.279 0.000 1.930 234 A HA 0.248 4.568 4.320 0.000 0.000 0.217 234 A C 2.422 179.936 177.584 -0.117 0.000 1.175 234 A CA 1.782 53.733 52.037 -0.142 0.000 0.627 234 A CB -0.837 18.088 19.000 -0.124 0.000 0.815 234 A HN 1.051 nan 8.150 nan 0.000 0.443 235 A N -0.534 122.207 122.820 -0.132 0.000 2.066 235 A HA 0.139 4.459 4.320 0.000 0.000 0.218 235 A C 1.618 179.256 177.584 0.090 0.000 1.157 235 A CA 0.966 53.008 52.037 0.009 0.000 0.670 235 A CB -0.733 18.297 19.000 0.050 0.000 0.804 235 A HN 0.527 nan 8.150 nan 0.000 0.453 236 S N 1.005 116.640 115.700 -0.108 0.000 2.544 236 S HA 0.190 4.660 4.470 0.000 0.000 0.290 236 S C -1.105 173.389 174.600 -0.178 0.000 1.276 236 S CA -0.612 57.393 58.200 -0.325 0.000 1.075 236 S CB 0.673 63.705 63.200 -0.281 0.000 0.849 236 S HN 0.353 nan 8.310 nan 0.000 0.494 237 P HA 0.115 nan 4.420 nan 0.000 0.249 237 P C 0.738 177.927 177.300 -0.185 0.000 1.229 237 P CA 0.301 63.332 63.100 -0.115 0.000 0.788 237 P CB 0.077 31.754 31.700 -0.037 0.000 1.072 238 T N -5.711 108.663 114.554 -0.300 0.000 3.115 238 T HA 0.124 4.474 4.350 0.000 0.000 0.256 238 T C 1.060 175.420 174.700 -0.566 0.000 0.970 238 T CA 0.254 62.075 62.100 -0.465 0.000 1.010 238 T CB -0.307 68.181 68.868 -0.633 0.000 1.151 238 T HN 0.031 nan 8.240 nan 0.000 0.479 239 H N 1.238 120.284 119.070 -0.040 0.000 2.651 239 H HA 0.537 5.093 4.556 0.000 0.000 0.241 239 H C 0.827 176.222 175.328 0.112 0.000 1.225 239 H CA -0.708 55.369 56.048 0.048 0.000 0.942 239 H CB 0.211 30.008 29.762 0.058 0.000 1.996 239 H HN 0.521 nan 8.280 nan 0.000 0.600 240 G N 1.007 109.867 108.800 0.100 0.000 2.606 240 G HA2 0.385 4.345 3.960 0.000 0.000 0.252 240 G HA3 0.385 4.345 3.960 0.000 0.000 0.252 240 G C 0.336 175.285 174.900 0.082 0.000 1.206 240 G CA -0.189 44.940 45.100 0.047 0.000 0.861 240 G HN 0.169 nan 8.290 nan 0.000 0.561 241 V N -1.479 118.469 119.914 0.056 0.000 2.881 241 V HA 0.778 4.898 4.120 0.000 0.000 0.316 241 V C -2.260 173.880 176.094 0.077 0.000 1.070 241 V CA -2.375 59.975 62.300 0.085 0.000 0.976 241 V CB 1.721 33.604 31.823 0.100 0.000 1.038 241 V HN 0.622 nan 8.190 nan 0.000 0.446 242 P HA 0.304 nan 4.420 nan 0.000 0.274 242 P C 0.644 178.030 177.300 0.143 0.000 1.231 242 P CA 0.115 63.280 63.100 0.109 0.000 0.790 242 P CB 1.203 32.968 31.700 0.109 0.000 0.951 243 A N 2.381 125.300 122.820 0.165 0.000 2.024 243 A HA -0.134 4.186 4.320 0.000 0.000 0.220 243 A C 2.190 179.944 177.584 0.284 0.000 1.164 243 A CA 2.014 54.177 52.037 0.210 0.000 0.643 243 A CB -1.577 17.603 19.000 0.301 0.000 0.806 243 A HN 0.595 nan 8.150 nan 0.000 0.451 244 A N -0.338 122.653 122.820 0.285 0.000 1.958 244 A HA -0.146 4.174 4.320 0.000 0.000 0.221 244 A C 2.202 179.926 177.584 0.232 0.000 1.178 244 A CA 2.088 54.283 52.037 0.262 0.000 0.642 244 A CB -1.063 18.044 19.000 0.179 0.000 0.816 244 A HN 0.492 nan 8.150 nan 0.000 0.453 245 V N -1.676 118.378 119.914 0.233 0.000 2.392 245 V HA -0.285 3.835 4.120 0.000 0.000 0.249 245 V C 2.317 178.641 176.094 0.383 0.000 1.059 245 V CA 2.229 64.705 62.300 0.293 0.000 1.051 245 V CB -0.979 31.010 31.823 0.276 0.000 0.658 245 V HN 0.739 nan 8.190 nan 0.000 0.455 246 Y N 0.430 120.826 120.300 0.161 0.000 2.176 246 Y HA -0.151 4.399 4.550 0.000 0.000 0.291 246 Y C 2.767 178.656 175.900 -0.019 0.000 1.122 246 Y CA 1.777 59.873 58.100 -0.007 0.000 1.128 246 Y CB -0.486 37.913 38.460 -0.102 0.000 1.005 246 Y HN 0.329 nan 8.280 nan 0.000 0.509 247 H N -0.004 119.142 119.070 0.126 0.000 2.389 247 H HA -0.079 4.477 4.556 0.000 0.000 0.299 247 H C 1.878 177.171 175.328 -0.058 0.000 1.081 247 H CA 1.926 58.002 56.048 0.046 0.000 1.345 247 H CB -0.041 29.843 29.762 0.204 0.000 1.393 247 H HN 0.563 nan 8.280 nan 0.000 0.520 248 E N -0.433 119.834 120.200 0.113 0.000 2.127 248 E HA 0.024 4.374 4.350 0.000 0.000 0.191 248 E C 2.442 179.051 176.600 0.015 0.000 0.964 248 E CA 0.464 56.893 56.400 0.049 0.000 0.832 248 E CB 0.152 29.904 29.700 0.087 0.000 0.790 248 E HN 0.376 nan 8.360 nan 0.000 0.465 249 G N 0.931 109.779 108.800 0.079 0.000 2.439 249 G HA2 -0.207 3.753 3.960 0.000 0.000 0.212 249 G HA3 -0.207 3.753 3.960 0.000 0.000 0.212 249 G C 1.225 176.190 174.900 0.109 0.000 1.199 249 G CA 0.130 45.336 45.100 0.176 0.000 0.807 249 G HN 0.284 nan 8.290 nan 0.000 0.537 250 W N 1.545 122.552 121.300 -0.489 0.000 2.413 250 W HA 0.113 4.773 4.660 0.000 0.000 0.315 250 W C 2.342 178.548 176.519 -0.521 0.000 1.186 250 W CA 1.551 58.458 57.345 -0.730 0.000 1.326 250 W CB 0.004 28.686 29.460 -1.297 0.000 1.153 250 W HN 0.277 nan 8.180 nan 0.000 0.489 251 A N 0.150 122.595 122.820 -0.626 0.000 2.178 251 A HA -0.014 4.306 4.320 0.000 0.000 0.211 251 A C 1.047 178.278 177.584 -0.589 0.000 1.157 251 A CA 0.643 52.164 52.037 -0.859 0.000 0.780 251 A CB -0.567 17.595 19.000 -1.397 0.000 0.828 251 A HN 0.477 nan 8.150 nan 0.000 0.476 252 Q N 0.027 119.598 119.800 -0.381 0.000 2.439 252 Q HA -0.225 4.115 4.340 0.000 0.000 0.325 252 Q C -0.572 175.300 176.000 -0.213 0.000 1.372 252 Q CA 0.377 56.012 55.803 -0.279 0.000 0.909 252 Q CB -1.647 26.880 28.738 -0.351 0.000 1.167 252 Q HN 0.772 nan 8.270 nan 0.000 0.418 253 N N -2.483 116.129 118.700 -0.146 0.000 2.714 253 N HA -0.277 4.463 4.740 0.000 0.000 0.250 253 N C 0.723 176.217 175.510 -0.025 0.000 1.117 253 N CA 1.888 54.912 53.050 -0.043 0.000 0.719 253 N CB -1.453 37.013 38.487 -0.035 0.000 1.081 253 N HN 0.976 nan 8.380 nan 0.000 0.557 254 G N -1.676 107.053 108.800 -0.119 0.000 2.195 254 G HA2 -0.226 3.734 3.960 0.000 0.000 0.224 254 G HA3 -0.226 3.734 3.960 0.000 0.000 0.224 254 G C 0.961 175.780 174.900 -0.134 0.000 0.990 254 G CA 0.815 45.891 45.100 -0.040 0.000 0.639 254 G HN 1.012 nan 8.290 nan 0.000 0.514 255 A N 0.096 122.800 122.820 -0.194 0.000 2.121 255 A HA 0.348 4.668 4.320 0.000 0.000 0.218 255 A C 2.094 179.538 177.584 -0.234 0.000 1.154 255 A CA 1.615 53.537 52.037 -0.192 0.000 0.679 255 A CB -0.263 18.617 19.000 -0.199 0.000 0.795 255 A HN 1.143 nan 8.150 nan 0.000 0.458 256 I N -0.179 120.194 120.570 -0.328 0.000 3.001 256 I HA -0.046 4.124 4.170 0.000 0.000 0.268 256 I C -0.266 175.721 176.117 -0.216 0.000 1.267 256 I CA 0.438 61.535 61.300 -0.337 0.000 1.472 256 I CB 0.150 37.841 38.000 -0.515 0.000 1.089 256 I HN 0.030 nan 8.210 nan 0.000 0.468 257 V N 0.947 120.756 119.914 -0.174 0.000 2.406 257 V HA 0.260 4.380 4.120 0.000 0.000 0.272 257 V C 0.188 176.165 176.094 -0.194 0.000 1.043 257 V CA -0.060 62.116 62.300 -0.206 0.000 0.915 257 V CB 1.008 32.759 31.823 -0.120 0.000 0.988 257 V HN 0.258 nan 8.190 nan 0.000 0.466 258 S N 6.373 121.949 115.700 -0.207 0.000 2.849 258 S HA 0.338 4.808 4.470 0.000 0.000 0.141 258 S C -2.894 171.741 174.600 0.058 0.000 1.109 258 S CA -0.773 57.381 58.200 -0.077 0.000 1.106 258 S CB 0.813 63.979 63.200 -0.056 0.000 1.637 258 S HN 0.526 nan 8.310 nan 0.000 0.457 259 P HA 0.256 nan 4.420 nan 0.000 0.263 259 P C -0.555 176.848 177.300 0.173 0.000 1.195 259 P CA 0.461 63.598 63.100 0.062 0.000 0.762 259 P CB 0.203 31.925 31.700 0.037 0.000 0.799 260 H N 0.558 119.631 119.070 0.005 0.000 2.948 260 H HA 0.512 5.068 4.556 0.000 0.000 0.315 260 H C -1.297 174.029 175.328 -0.004 0.000 1.360 260 H CA -1.089 54.959 56.048 -0.000 0.000 1.125 260 H CB 1.030 30.792 29.762 -0.000 0.000 1.844 260 H HN 0.179 nan 8.280 nan 0.000 0.529 261 K N 1.128 121.522 120.400 -0.011 0.000 2.221 261 K HA 0.579 4.899 4.320 0.000 0.000 0.258 261 K C -1.065 175.510 176.600 -0.042 0.000 0.944 261 K CA -1.016 55.223 56.287 -0.080 0.000 0.823 261 K CB 2.705 35.187 32.500 -0.030 0.000 1.113 261 K HN 0.309 nan 8.250 nan 0.000 0.431 262 V N 2.902 122.755 119.914 -0.101 0.000 2.577 262 V HA 0.148 4.268 4.120 0.000 0.000 0.303 262 V C -0.079 175.978 176.094 -0.061 0.000 1.042 262 V CA -0.796 61.468 62.300 -0.060 0.000 0.872 262 V CB 1.535 33.302 31.823 -0.094 0.000 0.998 262 V HN 0.861 nan 8.190 nan 0.000 0.423 263 E N 3.147 123.332 120.200 -0.025 0.000 2.539 263 E HA -0.287 4.063 4.350 0.000 0.000 0.253 263 E C 1.280 177.854 176.600 -0.044 0.000 1.145 263 E CA 1.171 57.558 56.400 -0.023 0.000 0.738 263 E CB -1.442 28.246 29.700 -0.020 0.000 1.308 263 E HN 1.750 nan 8.360 nan 0.000 0.409 264 G N -0.590 108.185 108.800 -0.041 0.000 2.162 264 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 264 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 264 G C 0.321 175.185 174.900 -0.059 0.000 0.976 264 G CA 0.495 45.569 45.100 -0.044 0.000 0.655 264 G HN 0.377 nan 8.290 nan 0.000 0.533 265 I N 0.426 120.948 120.570 -0.080 0.000 2.474 265 I HA 0.452 4.622 4.170 0.000 0.000 0.294 265 I C 0.259 176.301 176.117 -0.124 0.000 1.005 265 I CA -1.026 60.215 61.300 -0.098 0.000 1.113 265 I CB 1.850 39.781 38.000 -0.115 0.000 1.289 265 I HN 0.156 nan 8.210 nan 0.000 0.436 266 E N 6.428 126.563 120.200 -0.109 0.000 2.316 266 E HA 0.406 4.756 4.350 0.000 0.000 0.275 266 E C -1.511 174.997 176.600 -0.154 0.000 1.029 266 E CA 0.009 56.337 56.400 -0.119 0.000 0.871 266 E CB 0.650 30.312 29.700 -0.064 0.000 1.022 266 E HN 0.403 nan 8.360 nan 0.000 0.418 267 L N 4.395 125.469 121.223 -0.247 0.000 2.362 267 L HA 0.321 4.661 4.340 0.000 0.000 0.275 267 L C 0.346 177.186 176.870 -0.050 0.000 0.998 267 L CA -0.833 53.901 54.840 -0.177 0.000 0.820 267 L CB 1.474 43.359 42.059 -0.289 0.000 1.270 267 L HN 0.759 nan 8.230 nan 0.000 0.415 268 H N 2.639 121.686 119.070 -0.038 0.000 2.448 268 H HA 0.255 4.811 4.556 0.000 0.000 0.292 268 H C 0.214 175.575 175.328 0.055 0.000 1.035 268 H CA 0.925 56.969 56.048 -0.007 0.000 1.349 268 H CB 0.380 30.105 29.762 -0.061 0.000 1.425 268 H HN 0.333 nan 8.280 nan 0.000 0.539 269 L N 0.920 122.199 121.223 0.093 0.000 2.399 269 L HA 0.284 4.624 4.340 0.000 0.000 0.265 269 L C 0.692 177.631 176.870 0.116 0.000 1.089 269 L CA -0.889 53.932 54.840 -0.032 0.000 0.802 269 L CB 0.973 42.879 42.059 -0.254 0.000 1.180 269 L HN 0.112 nan 8.230 nan 0.000 0.454 270 R N 1.686 122.170 120.500 -0.027 0.000 2.242 270 R HA 0.176 4.516 4.340 0.000 0.000 0.334 270 R C -1.472 174.829 176.300 0.001 0.000 1.071 270 R CA -0.204 55.906 56.100 0.016 0.000 0.922 270 R CB 0.069 30.310 30.300 -0.098 0.000 1.023 270 R HN 0.339 nan 8.270 nan 0.000 0.458 271 Y N 2.583 122.978 120.300 0.158 0.000 2.304 271 Y HA 0.107 4.657 4.550 0.000 0.000 0.328 271 Y C 0.854 176.887 175.900 0.222 0.000 1.123 271 Y CA -0.029 58.246 58.100 0.291 0.000 1.218 271 Y CB 0.981 39.655 38.460 0.357 0.000 1.207 271 Y HN 0.282 nan 8.280 nan 0.000 0.495 272 Q N 1.803 121.814 119.800 0.352 0.000 2.289 272 Q HA 0.169 4.509 4.340 0.000 0.000 0.273 272 Q C 1.098 177.314 176.000 0.360 0.000 1.029 272 Q CA 0.942 56.892 55.803 0.245 0.000 0.896 272 Q CB 0.755 29.575 28.738 0.137 0.000 1.182 272 Q HN 1.060 nan 8.270 nan 0.000 0.385 273 G N 1.863 110.792 108.800 0.215 0.000 2.162 273 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 273 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 273 G C 0.409 175.389 174.900 0.134 0.000 0.976 273 G CA 0.465 45.673 45.100 0.181 0.000 0.655 273 G HN 1.113 nan 8.290 nan 0.000 0.533 274 G N -1.072 107.808 108.800 0.134 0.000 2.323 274 G HA2 0.595 4.555 3.960 0.000 0.000 0.291 274 G HA3 0.595 4.555 3.960 0.000 0.000 0.291 274 G C 0.219 175.167 174.900 0.080 0.000 1.278 274 G CA 0.605 45.748 45.100 0.072 0.000 0.860 274 G HN 0.894 nan 8.290 nan 0.000 0.504 275 E N -0.481 119.735 120.200 0.027 0.000 2.442 275 E HA 0.553 4.903 4.350 0.000 0.000 0.195 275 E C 0.953 177.599 176.600 0.077 0.000 1.030 275 E CA 0.840 57.285 56.400 0.074 0.000 0.869 275 E CB 0.662 30.404 29.700 0.070 0.000 0.857 275 E HN 1.112 nan 8.360 nan 0.000 0.505 276 A N 0.196 122.934 122.820 -0.136 0.000 3.201 276 A HA 0.788 5.108 4.320 0.000 0.000 0.303 276 A C -0.524 176.853 177.584 -0.345 0.000 1.173 276 A CA -0.349 51.373 52.037 -0.526 0.000 0.621 276 A CB 1.047 19.793 19.000 -0.424 0.000 1.468 276 A HN 0.261 nan 8.150 nan 0.000 0.632 277 G N -1.310 107.210 108.800 -0.468 0.000 2.608 277 G HA2 0.654 4.614 3.960 0.000 0.000 0.291 277 G HA3 0.654 4.614 3.960 0.000 0.000 0.291 277 G C -3.366 171.118 174.900 -0.692 0.000 1.425 277 G CA -0.864 43.753 45.100 -0.805 0.000 0.787 277 G HN 0.579 nan 8.290 nan 0.000 0.484 278 P HA 0.099 nan 4.420 nan 0.000 0.268 278 P C 0.808 177.921 177.300 -0.312 0.000 1.208 278 P CA -0.443 62.399 63.100 -0.430 0.000 0.777 278 P CB 1.185 32.761 31.700 -0.208 0.000 0.875 279 L N 2.705 123.907 121.223 -0.034 0.000 2.275 279 L HA -0.091 4.249 4.340 0.000 0.000 0.215 279 L C 2.026 178.990 176.870 0.157 0.000 1.119 279 L CA 1.395 56.274 54.840 0.065 0.000 0.790 279 L CB -1.769 40.367 42.059 0.128 0.000 0.919 279 L HN 0.391 nan 8.230 nan 0.000 0.443 280 F N -3.294 116.680 119.950 0.040 0.000 2.333 280 F HA -0.158 4.369 4.527 0.000 0.000 0.300 280 F C 1.495 177.364 175.800 0.116 0.000 1.083 280 F CA 0.392 58.373 58.000 -0.033 0.000 1.395 280 F CB -1.309 37.494 39.000 -0.329 0.000 1.056 280 F HN -0.004 nan 8.300 nan 0.000 0.529 281 W N 1.449 122.426 121.300 -0.539 0.000 2.392 281 W HA 0.112 4.772 4.660 0.000 0.000 0.279 281 W C 2.433 179.102 176.519 0.251 0.000 1.225 281 W CA 0.866 58.056 57.345 -0.258 0.000 1.233 281 W CB -1.270 28.131 29.460 -0.097 0.000 1.122 281 W HN 0.211 nan 8.180 nan 0.000 0.561 282 A N -0.752 122.343 122.820 0.458 0.000 2.206 282 A HA -0.050 4.270 4.320 0.000 0.000 0.211 282 A C 1.771 179.725 177.584 0.616 0.000 1.158 282 A CA 1.128 53.425 52.037 0.434 0.000 0.761 282 A CB -0.140 18.957 19.000 0.162 0.000 0.801 282 A HN 0.418 nan 8.150 nan 0.000 0.473 283 Q N -2.755 117.377 119.800 0.553 0.000 2.577 283 Q HA 0.120 4.460 4.340 0.000 0.000 0.242 283 Q C 1.407 177.677 176.000 0.449 0.000 0.818 283 Q CA 0.054 56.169 55.803 0.520 0.000 0.962 283 Q CB 0.038 29.013 28.738 0.395 0.000 1.272 283 Q HN 0.554 nan 8.270 nan 0.000 0.593 284 Y N 1.292 121.685 120.300 0.156 0.000 2.145 284 Y HA -0.040 4.510 4.550 0.000 0.000 0.286 284 Y C 2.258 178.146 175.900 -0.021 0.000 1.145 284 Y CA 0.899 58.929 58.100 -0.117 0.000 1.148 284 Y CB -0.399 37.933 38.460 -0.213 0.000 0.981 284 Y HN 0.015 nan 8.280 nan 0.000 0.507 285 S N -0.701 115.104 115.700 0.176 0.000 2.607 285 S HA 0.019 4.489 4.470 0.000 0.000 0.224 285 S C 0.524 174.807 174.600 -0.529 0.000 0.969 285 S CA 0.326 58.415 58.200 -0.186 0.000 0.927 285 S CB -0.460 62.501 63.200 -0.397 0.000 0.772 285 S HN 0.255 nan 8.310 nan 0.000 0.533 286 F N -0.035 120.038 119.950 0.205 0.000 2.735 286 F HA 0.431 4.958 4.527 0.000 0.000 0.308 286 F C 1.073 177.077 175.800 0.339 0.000 1.112 286 F CA -0.411 57.749 58.000 0.267 0.000 1.235 286 F CB -0.222 39.012 39.000 0.390 0.000 1.027 286 F HN 0.072 nan 8.300 nan 0.000 0.528 287 L N -0.669 120.678 121.223 0.208 0.000 2.109 287 L HA 0.060 4.400 4.340 0.000 0.000 0.207 287 L C 2.371 179.266 176.870 0.042 0.000 1.086 287 L CA 1.640 56.511 54.840 0.052 0.000 0.760 287 L CB -0.638 41.349 42.059 -0.120 0.000 0.910 287 L HN 0.347 nan 8.230 nan 0.000 0.437 288 G N -0.589 108.152 108.800 -0.098 0.000 2.742 288 G HA2 0.045 4.005 3.960 0.000 0.000 0.204 288 G HA3 0.045 4.005 3.960 0.000 0.000 0.204 288 G C 0.354 175.256 174.900 0.004 0.000 1.126 288 G CA -0.262 44.689 45.100 -0.248 0.000 0.829 288 G HN 0.023 nan 8.290 nan 0.000 0.574 289 L N 2.595 123.654 121.223 -0.272 0.000 2.562 289 L HA 0.288 4.628 4.340 0.000 0.000 0.271 289 L C -0.595 176.362 176.870 0.146 0.000 1.167 289 L CA -0.776 54.103 54.840 0.065 0.000 0.917 289 L CB 0.387 42.371 42.059 -0.125 0.000 1.187 289 L HN -0.009 nan 8.230 nan 0.000 0.482 290 D N 7.780 128.139 120.400 -0.069 0.000 2.339 290 D HA 0.152 4.792 4.640 0.000 0.000 0.256 290 D C -1.706 174.435 176.300 -0.264 0.000 1.214 290 D CA -1.763 51.853 54.000 -0.641 0.000 0.877 290 D CB 1.512 41.987 40.800 -0.541 0.000 1.111 290 D HN 0.431 nan 8.370 nan 0.000 0.478 291 P HA -0.051 nan 4.420 nan 0.000 0.231 291 P C 0.337 177.660 177.300 0.039 0.000 1.168 291 P CA 0.017 63.120 63.100 0.005 0.000 0.779 291 P CB 0.337 32.010 31.700 -0.045 0.000 0.844 292 V N 1.388 121.184 119.914 -0.197 0.000 2.450 292 V HA 0.319 4.439 4.120 0.000 0.000 0.281 292 V C 1.760 177.779 176.094 -0.125 0.000 1.019 292 V CA 1.132 63.295 62.300 -0.228 0.000 1.062 292 V CB -0.675 30.923 31.823 -0.376 0.000 0.979 292 V HN 0.477 nan 8.190 nan 0.000 0.477 293 G N 4.075 112.838 108.800 -0.061 0.000 2.162 293 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 293 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 293 G C -0.166 174.782 174.900 0.079 0.000 0.976 293 G CA 0.240 45.337 45.100 -0.005 0.000 0.655 293 G HN 0.697 nan 8.290 nan 0.000 0.533 294 L N 1.137 122.453 121.223 0.154 0.000 2.331 294 L HA 0.723 5.063 4.340 0.000 0.000 0.278 294 L C 0.472 177.588 176.870 0.409 0.000 1.106 294 L CA -0.047 54.973 54.840 0.300 0.000 0.824 294 L CB 0.638 42.912 42.059 0.358 0.000 1.142 294 L HN 0.467 nan 8.230 nan 0.000 0.443 295 K N 2.857 123.491 120.400 0.390 0.000 2.536 295 K HA 0.751 5.071 4.320 0.000 0.000 0.269 295 K C -1.804 174.902 176.600 0.178 0.000 0.965 295 K CA -0.882 55.575 56.287 0.283 0.000 0.860 295 K CB 2.388 34.943 32.500 0.092 0.000 1.423 295 K HN 0.544 nan 8.250 nan 0.000 0.438 296 D N -0.177 120.238 120.400 0.024 0.000 2.946 296 D HA 0.113 4.753 4.640 0.000 0.000 0.337 296 D C 0.805 176.988 176.300 -0.195 0.000 1.332 296 D CA 0.103 53.956 54.000 -0.245 0.000 0.935 296 D CB 0.294 40.569 40.800 -0.876 0.000 1.440 296 D HN 0.536 nan 8.370 nan 0.000 0.540 297 E N -0.683 119.310 120.200 -0.345 0.000 2.160 297 E HA -0.158 4.192 4.350 0.000 0.000 0.195 297 E C 1.430 177.785 176.600 -0.409 0.000 0.991 297 E CA 1.681 57.799 56.400 -0.469 0.000 0.810 297 E CB -1.105 28.156 29.700 -0.731 0.000 0.742 297 E HN 0.515 nan 8.360 nan 0.000 0.466 298 Y N -1.930 118.433 120.300 0.106 0.000 2.462 298 Y HA 0.446 4.996 4.550 0.000 0.000 0.261 298 Y C 0.806 176.786 175.900 0.134 0.000 1.146 298 Y CA -0.749 57.430 58.100 0.132 0.000 1.283 298 Y CB 0.179 38.738 38.460 0.165 0.000 1.090 298 Y HN 0.345 nan 8.280 nan 0.000 0.526 299 C N 2.084 121.416 119.300 0.053 0.000 2.947 299 C HA 0.297 4.757 4.460 0.000 0.000 0.401 299 C C -1.911 172.900 174.990 -0.298 0.000 1.019 299 C CA -1.409 57.456 59.018 -0.257 0.000 1.230 299 C CB 1.120 28.409 27.740 -0.751 0.000 1.644 299 C HN 0.084 nan 8.230 nan 0.000 0.523 300 P HA 0.055 nan 4.420 nan 0.000 0.229 300 P C 0.185 177.406 177.300 -0.131 0.000 1.160 300 P CA 1.031 64.016 63.100 -0.191 0.000 0.777 300 P CB 0.365 31.942 31.700 -0.205 0.000 0.814 301 S N -1.657 113.929 115.700 -0.190 0.000 2.614 301 S HA 0.294 4.764 4.470 0.000 0.000 0.259 301 S C 0.145 174.673 174.600 -0.120 0.000 1.118 301 S CA -0.519 57.644 58.200 -0.062 0.000 1.065 301 S CB -0.077 63.128 63.200 0.008 0.000 1.121 301 S HN -0.203 nan 8.310 nan 0.000 0.458 302 Y N 2.947 123.296 120.300 0.081 0.000 2.207 302 Y HA -0.086 4.464 4.550 0.000 0.000 0.287 302 Y C 1.762 177.595 175.900 -0.113 0.000 1.156 302 Y CA 1.904 60.011 58.100 0.011 0.000 1.182 302 Y CB -0.288 38.245 38.460 0.122 0.000 0.979 302 Y HN 0.841 nan 8.280 nan 0.000 0.521 303 F N 1.285 121.236 119.950 0.001 0.000 2.069 303 F HA -0.289 4.238 4.527 0.000 0.000 0.298 303 F C 2.021 177.799 175.800 -0.036 0.000 1.113 303 F CA 1.867 59.890 58.000 0.039 0.000 1.214 303 F CB -0.482 38.562 39.000 0.074 0.000 0.978 303 F HN -0.014 nan 8.300 nan 0.000 0.474 304 N N 0.425 119.190 118.700 0.109 0.000 2.223 304 N HA -0.127 4.613 4.740 0.000 0.000 0.185 304 N C 0.853 176.267 175.510 -0.159 0.000 1.016 304 N CA 0.858 53.904 53.050 -0.008 0.000 0.863 304 N CB -0.565 37.940 38.487 0.029 0.000 0.983 304 N HN 0.412 nan 8.380 nan 0.000 0.429 308 N N 1.603 120.157 118.700 -0.244 0.000 2.166 308 N HA -0.129 4.611 4.740 0.000 0.000 0.186 308 N C 1.591 176.991 175.510 -0.184 0.000 1.019 308 N CA 1.277 54.220 53.050 -0.178 0.000 0.856 308 N CB -0.165 38.235 38.487 -0.144 0.000 0.993 308 N HN 0.165 nan 8.380 nan 0.000 0.426 309 L N 1.043 122.153 121.223 -0.189 0.000 2.042 309 L HA -0.122 4.218 4.340 0.000 0.000 0.210 309 L C 1.873 178.662 176.870 -0.135 0.000 1.076 309 L CA 1.714 56.457 54.840 -0.160 0.000 0.749 309 L CB -1.161 40.850 42.059 -0.080 0.000 0.893 309 L HN 0.124 nan 8.230 nan 0.000 0.432 310 T N -0.292 114.181 114.554 -0.135 0.000 2.684 310 T HA -0.193 4.157 4.350 0.000 0.000 0.267 310 T C 1.955 176.558 174.700 -0.161 0.000 1.036 310 T CA 1.873 63.948 62.100 -0.042 0.000 1.148 310 T CB -0.337 68.545 68.868 0.023 0.000 0.863 310 T HN 0.295 nan 8.240 nan 0.000 0.436 311 L N 0.684 121.784 121.223 -0.206 0.000 2.141 311 L HA -0.047 4.293 4.340 0.000 0.000 0.209 311 L C 2.622 179.344 176.870 -0.248 0.000 1.094 311 L CA 0.571 55.247 54.840 -0.273 0.000 0.763 311 L CB -0.531 41.410 42.059 -0.196 0.000 0.908 311 L HN 0.151 nan 8.230 nan 0.000 0.437 312 V N 0.200 120.002 119.914 -0.187 0.000 2.287 312 V HA -0.323 3.797 4.120 0.000 0.000 0.248 312 V C 2.379 178.401 176.094 -0.119 0.000 1.053 312 V CA 2.047 64.258 62.300 -0.149 0.000 1.027 312 V CB -0.656 31.069 31.823 -0.163 0.000 0.646 312 V HN 0.565 nan 8.190 nan 0.000 0.447 313 N N 0.376 119.002 118.700 -0.122 0.000 2.084 313 N HA -0.221 4.519 4.740 0.000 0.000 0.190 313 N C 2.135 177.600 175.510 -0.074 0.000 1.030 313 N CA 1.988 55.013 53.050 -0.042 0.000 0.849 313 N CB -0.193 38.319 38.487 0.043 0.000 1.012 313 N HN 0.444 nan 8.380 nan 0.000 0.423 314 R N 0.693 120.948 120.500 -0.408 0.000 2.091 314 R HA -0.165 4.175 4.340 0.000 0.000 0.238 314 R C 1.939 177.991 176.300 -0.413 0.000 1.136 314 R CA 1.753 57.357 56.100 -0.826 0.000 0.959 314 R CB -0.168 29.209 30.300 -1.538 0.000 0.856 314 R HN 0.134 nan 8.270 nan 0.000 0.437 315 E N -0.480 119.557 120.200 -0.271 0.000 2.072 315 E HA -0.205 4.145 4.350 0.000 0.000 0.191 315 E C 1.642 178.201 176.600 -0.068 0.000 0.985 315 E CA 1.310 57.613 56.400 -0.161 0.000 0.801 315 E CB -0.422 29.200 29.700 -0.130 0.000 0.750 315 E HN 0.487 nan 8.360 nan 0.000 0.452 316 Y N -0.060 120.177 120.300 -0.106 0.000 2.128 316 Y HA -0.313 4.237 4.550 0.000 0.000 0.284 316 Y C 2.226 178.138 175.900 0.019 0.000 1.154 316 Y CA 2.023 60.099 58.100 -0.040 0.000 1.149 316 Y CB -0.539 37.903 38.460 -0.030 0.000 0.976 316 Y HN 0.156 nan 8.280 nan 0.000 0.505 317 C N 0.267 119.605 119.300 0.064 0.000 2.446 317 C HA -0.151 4.309 4.460 0.000 0.000 0.277 317 C C 2.768 177.782 174.990 0.041 0.000 1.275 317 C CA 1.162 60.215 59.018 0.058 0.000 1.727 317 C CB -1.337 26.404 27.740 0.003 0.000 2.010 317 C HN 0.634 nan 8.230 nan 0.000 0.486 318 I N 0.494 121.042 120.570 -0.037 0.000 2.226 318 I HA -0.219 3.951 4.170 0.000 0.000 0.245 318 I C 2.858 178.943 176.117 -0.053 0.000 1.100 318 I CA 1.497 62.778 61.300 -0.032 0.000 1.374 318 I CB -0.551 37.400 38.000 -0.082 0.000 1.057 318 I HN 0.329 nan 8.210 nan 0.000 0.413 319 R N 1.314 121.742 120.500 -0.119 0.000 2.091 319 R HA -0.233 4.107 4.340 0.000 0.000 0.238 319 R C 0.817 177.008 176.300 -0.183 0.000 1.136 319 R CA 1.593 57.603 56.100 -0.150 0.000 0.959 319 R CB -0.094 30.092 30.300 -0.190 0.000 0.856 319 R HN 0.313 nan 8.270 nan 0.000 0.437 320 N N -0.668 117.875 118.700 -0.261 0.000 2.727 320 N HA -0.094 4.646 4.740 0.000 0.000 0.251 320 N C -2.093 173.197 175.510 -0.366 0.000 1.040 320 N CA 0.788 53.708 53.050 -0.216 0.000 0.712 320 N CB -0.308 38.158 38.487 -0.036 0.000 0.912 320 N HN 0.331 nan 8.380 nan 0.000 0.545 321 P HA -0.115 nan 4.420 nan 0.000 0.226 321 P C 0.414 177.280 177.300 -0.724 0.000 1.153 321 P CA 1.118 63.946 63.100 -0.453 0.000 0.777 321 P CB 0.149 31.685 31.700 -0.272 0.000 0.794 322 K N -1.347 118.668 120.400 -0.642 0.000 2.372 322 K HA 0.063 4.383 4.320 0.000 0.000 0.200 322 K C -0.221 175.823 176.600 -0.927 0.000 1.022 322 K CA -0.182 55.647 56.287 -0.763 0.000 1.125 322 K CB -0.126 32.059 32.500 -0.526 0.000 0.855 322 K HN 0.168 nan 8.250 nan 0.000 0.524 323 H N -0.903 117.890 119.070 -0.461 0.000 2.882 323 H HA -0.181 4.375 4.556 0.000 0.000 0.314 323 H C -1.087 173.985 175.328 -0.426 0.000 1.270 323 H CA 0.559 56.392 56.048 -0.359 0.000 1.165 323 H CB -2.682 26.917 29.762 -0.271 0.000 1.436 323 H HN 0.161 nan 8.280 nan 0.000 0.431 324 Y N 0.771 120.865 120.300 -0.342 0.000 2.308 324 Y HA 0.234 4.784 4.550 0.000 0.000 0.329 324 Y C 1.431 177.157 175.900 -0.289 0.000 1.111 324 Y CA -0.581 57.243 58.100 -0.459 0.000 1.179 324 Y CB 0.884 38.715 38.460 -1.049 0.000 1.201 324 Y HN -0.030 nan 8.280 nan 0.000 0.483 325 K N 1.649 122.105 120.400 0.093 0.000 2.447 325 K HA 0.217 4.537 4.320 0.000 0.000 0.281 325 K C 0.969 177.713 176.600 0.240 0.000 1.031 325 K CA 0.981 57.355 56.287 0.145 0.000 1.019 325 K CB 0.122 32.719 32.500 0.161 0.000 0.918 325 K HN 1.048 nan 8.250 nan 0.000 0.476 326 G N 2.371 111.326 108.800 0.259 0.000 2.217 326 G HA2 -0.265 3.695 3.960 0.000 0.000 0.246 326 G HA3 -0.265 3.695 3.960 0.000 0.000 0.246 326 G C -0.269 174.858 174.900 0.379 0.000 0.990 326 G CA -0.290 45.009 45.100 0.333 0.000 0.627 326 G HN 0.499 nan 8.290 nan 0.000 0.522 327 Y N 1.422 121.805 120.300 0.139 0.000 2.610 327 Y HA 0.454 5.004 4.550 0.000 0.000 0.332 327 Y C 1.201 177.150 175.900 0.082 0.000 1.201 327 Y CA 0.627 58.794 58.100 0.112 0.000 1.465 327 Y CB 0.993 39.515 38.460 0.104 0.000 1.283 327 Y HN 0.891 nan 8.280 nan 0.000 0.563 328 G N 2.848 111.766 108.800 0.197 0.000 2.317 328 G HA2 0.156 4.116 3.960 0.000 0.000 0.293 328 G HA3 0.156 4.116 3.960 0.000 0.000 0.293 328 G C -2.560 172.415 174.900 0.126 0.000 1.287 328 G CA -0.882 44.289 45.100 0.119 0.000 0.850 328 G HN 0.203 nan 8.290 nan 0.000 0.515 329 P HA 0.048 nan 4.420 nan 0.000 0.219 329 P C 0.572 178.009 177.300 0.227 0.000 1.146 329 P CA 1.331 64.498 63.100 0.111 0.000 0.808 329 P CB 0.189 31.916 31.700 0.045 0.000 0.779 330 D N -2.226 118.206 120.400 0.054 0.000 2.363 330 D HA 0.080 4.720 4.640 0.000 0.000 0.214 330 D C -0.096 176.048 176.300 -0.260 0.000 1.093 330 D CA 0.228 54.173 54.000 -0.091 0.000 0.837 330 D CB -0.007 40.653 40.800 -0.235 0.000 0.948 330 D HN 0.082 nan 8.370 nan 0.000 0.507 331 C N 2.998 122.253 119.300 -0.074 0.000 3.027 331 C HA 0.448 4.908 4.460 0.000 0.000 0.350 331 C C -1.508 173.503 174.990 0.035 0.000 1.042 331 C CA -0.677 58.305 59.018 -0.060 0.000 1.350 331 C CB -0.598 27.152 27.740 0.017 0.000 1.809 331 C HN 0.357 nan 8.230 nan 0.000 0.513 332 W N 2.937 124.149 121.300 -0.147 0.000 3.025 332 W HA 0.720 5.380 4.660 0.000 0.000 0.343 332 W C -0.153 176.256 176.519 -0.184 0.000 1.246 332 W CA -0.893 56.316 57.345 -0.228 0.000 1.178 332 W CB 1.000 30.370 29.460 -0.151 0.000 1.463 332 W HN 1.412 nan 8.180 nan 0.000 0.578 333 G N 1.525 110.407 108.800 0.136 0.000 2.594 333 G HA2 0.176 4.136 3.960 0.000 0.000 0.422 333 G HA3 0.176 4.136 3.960 0.000 0.000 0.422 333 G C -1.846 173.027 174.900 -0.046 0.000 1.190 333 G CA -1.052 44.070 45.100 0.037 0.000 1.234 333 G HN 0.574 nan 8.290 nan 0.000 0.584 334 L N 1.930 123.163 121.223 0.016 0.000 2.296 334 L HA 0.893 5.233 4.340 0.000 0.000 0.286 334 L C 0.553 177.449 176.870 0.043 0.000 1.023 334 L CA -0.586 54.246 54.840 -0.012 0.000 0.812 334 L CB 2.061 44.102 42.059 -0.030 0.000 1.223 334 L HN 0.540 nan 8.230 nan 0.000 0.421 335 T N 1.379 115.991 114.554 0.097 0.000 2.711 335 T HA 0.614 4.964 4.350 0.000 0.000 0.302 335 T C -1.139 173.642 174.700 0.135 0.000 1.373 335 T CA -0.264 61.922 62.100 0.143 0.000 1.000 335 T CB 1.590 70.573 68.868 0.193 0.000 1.483 335 T HN 0.616 nan 8.240 nan 0.000 0.499 336 A N 1.852 124.724 122.820 0.086 0.000 2.520 336 A HA 0.629 4.949 4.320 0.000 0.000 0.245 336 A C 0.453 177.919 177.584 -0.197 0.000 1.072 336 A CA 0.685 52.638 52.037 -0.139 0.000 0.761 336 A CB -0.818 18.167 19.000 -0.025 0.000 1.004 336 A HN 1.609 nan 8.150 nan 0.000 0.499 337 S N 1.519 116.918 115.700 -0.501 0.000 2.656 337 S HA 0.515 4.985 4.470 0.000 0.000 0.265 337 S C -0.948 173.407 174.600 -0.408 0.000 1.132 337 S CA -0.879 57.175 58.200 -0.243 0.000 0.819 337 S CB 0.018 63.284 63.200 0.110 0.000 1.119 337 S HN 0.549 nan 8.310 nan 0.000 0.476 338 Y N 1.386 121.761 120.300 0.125 0.000 2.805 338 Y HA 0.541 5.091 4.550 0.000 0.000 0.337 338 Y C 1.208 177.320 175.900 0.354 0.000 1.252 338 Y CA 0.590 58.870 58.100 0.300 0.000 1.515 338 Y CB 0.481 39.188 38.460 0.412 0.000 1.305 338 Y HN 0.832 nan 8.280 nan 0.000 0.600 339 S N 0.424 116.334 115.700 0.350 0.000 2.632 339 S HA 0.459 4.929 4.470 0.000 0.000 0.289 339 S C 0.643 174.758 174.600 -0.808 0.000 1.115 339 S CA -0.737 57.424 58.200 -0.066 0.000 0.889 339 S CB 1.127 64.379 63.200 0.087 0.000 1.116 339 S HN 0.378 nan 8.310 nan 0.000 0.486 340 V N 1.939 121.087 119.914 -1.277 0.000 2.324 340 V HA -0.143 3.977 4.120 0.000 0.000 0.250 340 V C 1.208 176.876 176.094 -0.710 0.000 1.060 340 V CA 2.076 63.473 62.300 -1.504 0.000 1.042 340 V CB -0.391 30.886 31.823 -0.910 0.000 0.650 340 V HN 0.773 nan 8.190 nan 0.000 0.450 341 D N -0.858 119.313 120.400 -0.382 0.000 2.342 341 D HA 0.367 5.007 4.640 0.000 0.000 0.221 341 D C 1.101 177.356 176.300 -0.075 0.000 1.101 341 D CA 1.115 55.005 54.000 -0.183 0.000 0.837 341 D CB 1.007 41.739 40.800 -0.113 0.000 0.938 341 D HN 0.540 nan 8.370 nan 0.000 0.508 342 G N 0.339 109.112 108.800 -0.047 0.000 1.732 342 G HA2 -0.113 3.847 3.960 0.000 0.000 0.054 342 G HA3 -0.113 3.847 3.960 0.000 0.000 0.054 342 G C -1.370 173.718 174.900 0.313 0.000 0.951 342 G CA -0.678 44.496 45.100 0.124 0.000 1.146 342 G HN 0.198 nan 8.290 nan 0.000 0.353 343 Y N 1.529 121.917 120.300 0.146 0.000 2.470 343 Y HA 0.728 5.278 4.550 0.000 0.000 0.341 343 Y C -0.509 175.391 175.900 -0.000 0.000 1.021 343 Y CA 0.077 58.268 58.100 0.151 0.000 1.025 343 Y CB 1.958 40.514 38.460 0.159 0.000 1.266 343 Y HN 1.398 nan 8.280 nan 0.000 0.448 344 A N 3.094 125.560 122.820 -0.589 0.000 2.549 344 A HA 0.772 5.092 4.320 0.000 0.000 0.297 344 A C -1.421 175.697 177.584 -0.777 0.000 1.061 344 A CA -0.432 51.284 52.037 -0.535 0.000 0.690 344 A CB 0.977 19.687 19.000 -0.482 0.000 1.287 344 A HN 1.329 nan 8.150 nan 0.000 0.402 345 A N 1.984 124.598 122.820 -0.343 0.000 3.037 345 A HA 0.496 4.816 4.320 0.000 0.000 0.272 345 A C 0.025 177.489 177.584 -0.199 0.000 1.723 345 A CA -0.161 51.767 52.037 -0.182 0.000 1.413 345 A CB -1.353 17.681 19.000 0.056 0.000 1.112 345 A HN 0.836 nan 8.150 nan 0.000 0.606 346 H N 0.243 119.264 119.070 -0.081 0.000 2.897 346 H HA 0.426 4.982 4.556 0.000 0.000 0.347 346 H C 1.022 176.284 175.328 -0.111 0.000 1.068 346 H CA 1.283 57.277 56.048 -0.089 0.000 1.426 346 H CB 0.867 30.575 29.762 -0.090 0.000 1.410 346 H HN 0.694 nan 8.280 nan 0.000 0.597 347 G N 1.492 110.269 108.800 -0.038 0.000 2.649 347 G HA2 0.256 4.216 3.960 0.000 0.000 0.290 347 G HA3 0.256 4.216 3.960 0.000 0.000 0.290 347 G C -2.859 171.862 174.900 -0.299 0.000 1.426 347 G CA -1.499 43.504 45.100 -0.162 0.000 0.794 347 G HN 0.418 nan 8.290 nan 0.000 0.483 348 P HA 0.351 nan 4.420 nan 0.000 0.220 348 P C -0.979 175.859 177.300 -0.771 0.000 1.806 348 P CA -0.038 62.659 63.100 -0.672 0.000 0.976 348 P CB 0.214 31.741 31.700 -0.288 0.000 1.952 349 L N -0.328 120.433 121.223 -0.770 0.000 2.482 349 L HA 0.295 4.635 4.340 0.000 0.000 0.263 349 L C 1.309 178.034 176.870 -0.242 0.000 0.957 349 L CA -0.512 54.095 54.840 -0.387 0.000 0.836 349 L CB 1.819 43.766 42.059 -0.187 0.000 1.324 349 L HN -0.146 nan 8.230 nan 0.000 0.406 350 E N 2.431 122.652 120.200 0.034 0.000 2.086 350 E HA -0.278 4.072 4.350 0.000 0.000 0.200 350 E C 1.518 178.165 176.600 0.079 0.000 1.012 350 E CA 1.801 58.292 56.400 0.152 0.000 0.812 350 E CB -0.005 29.775 29.700 0.133 0.000 0.743 350 E HN 0.553 nan 8.360 nan 0.000 0.453 351 R N 0.722 121.241 120.500 0.032 0.000 2.133 351 R HA -0.193 4.147 4.340 0.000 0.000 0.247 351 R C 0.737 177.052 176.300 0.024 0.000 1.151 351 R CA 1.883 57.998 56.100 0.025 0.000 0.971 351 R CB 0.021 30.326 30.300 0.007 0.000 0.866 351 R HN 0.148 nan 8.270 nan 0.000 0.447 352 D N -0.305 120.091 120.400 -0.007 0.000 2.402 352 D HA 0.022 4.662 4.640 0.000 0.000 0.216 352 D C -0.636 175.695 176.300 0.052 0.000 1.128 352 D CA 0.086 54.085 54.000 -0.002 0.000 0.833 352 D CB 0.287 41.051 40.800 -0.059 0.000 0.971 352 D HN 0.141 nan 8.370 nan 0.000 0.503 353 D N 0.885 121.337 120.400 0.087 0.000 2.373 353 D HA 0.142 4.782 4.640 0.000 0.000 0.227 353 D C 0.725 177.133 176.300 0.179 0.000 1.091 353 D CA -0.360 53.743 54.000 0.172 0.000 0.840 353 D CB 0.718 41.727 40.800 0.348 0.000 1.060 353 D HN -0.225 nan 8.370 nan 0.000 0.502 354 R N 2.630 123.150 120.500 0.033 0.000 2.468 354 R HA 0.292 4.632 4.340 0.000 0.000 0.280 354 R C 1.083 177.114 176.300 -0.449 0.000 0.963 354 R CA 0.154 56.214 56.100 -0.067 0.000 1.083 354 R CB 0.641 30.954 30.300 0.023 0.000 1.200 354 R HN 0.651 nan 8.270 nan 0.000 0.541 355 G N 1.006 109.245 108.800 -0.935 0.000 2.143 355 G HA2 -0.249 3.711 3.960 0.000 0.000 0.249 355 G HA3 -0.249 3.711 3.960 0.000 0.000 0.249 355 G C -0.017 174.546 174.900 -0.562 0.000 0.981 355 G CA 0.113 44.275 45.100 -1.563 0.000 0.665 355 G HN 0.159 nan 8.290 nan 0.000 0.528 356 V N 2.397 122.038 119.914 -0.456 0.000 2.370 356 V HA 0.554 4.674 4.120 0.000 0.000 0.283 356 V C 0.461 176.267 176.094 -0.479 0.000 1.023 356 V CA -0.998 61.032 62.300 -0.450 0.000 0.857 356 V CB 1.617 33.080 31.823 -0.600 0.000 0.985 356 V HN 0.245 nan 8.190 nan 0.000 0.443 357 I N 3.710 123.940 120.570 -0.567 0.000 2.392 357 I HA 0.423 4.593 4.170 0.000 0.000 0.295 357 I C 0.287 176.120 176.117 -0.474 0.000 0.985 357 I CA 0.073 61.008 61.300 -0.609 0.000 1.221 357 I CB 1.848 39.348 38.000 -0.833 0.000 1.366 357 I HN 0.524 nan 8.210 nan 0.000 0.467 358 S N 8.085 123.650 115.700 -0.225 0.000 2.566 358 S HA 0.315 4.785 4.470 0.000 0.000 0.324 358 S C -1.729 172.853 174.600 -0.031 0.000 1.081 358 S CA -1.058 57.118 58.200 -0.039 0.000 1.105 358 S CB 1.712 64.935 63.200 0.037 0.000 0.981 358 S HN 0.407 nan 8.310 nan 0.000 0.464 359 P HA -0.180 nan 4.420 nan 0.000 0.217 359 P C 1.750 179.010 177.300 -0.066 0.000 1.151 359 P CA 1.255 64.317 63.100 -0.064 0.000 0.849 359 P CB 0.064 31.749 31.700 -0.024 0.000 0.787 360 T N -1.779 112.803 114.554 0.046 0.000 2.881 360 T HA -0.143 4.207 4.350 0.000 0.000 0.270 360 T C 1.621 176.352 174.700 0.052 0.000 1.068 360 T CA 1.362 63.509 62.100 0.078 0.000 1.131 360 T CB -0.708 68.248 68.868 0.147 0.000 0.871 360 T HN 0.003 nan 8.240 nan 0.000 0.479 361 A N 1.298 124.131 122.820 0.021 0.000 1.834 361 A HA 0.166 4.486 4.320 0.000 0.000 0.216 361 A C 2.753 180.318 177.584 -0.032 0.000 1.203 361 A CA 2.206 54.263 52.037 0.034 0.000 0.621 361 A CB -1.543 17.470 19.000 0.022 0.000 0.841 361 A HN 0.647 nan 8.150 nan 0.000 0.446 362 A N -1.320 121.330 122.820 -0.285 0.000 1.898 362 A HA 0.055 4.375 4.320 0.000 0.000 0.216 362 A C 2.059 179.480 177.584 -0.271 0.000 1.181 362 A CA 1.729 53.413 52.037 -0.589 0.000 0.620 362 A CB -0.545 17.637 19.000 -1.363 0.000 0.819 362 A HN 0.397 nan 8.150 nan 0.000 0.442 363 L N -0.034 121.062 121.223 -0.212 0.000 2.056 363 L HA -0.048 4.292 4.340 0.000 0.000 0.207 363 L C 2.554 179.407 176.870 -0.028 0.000 1.078 363 L CA 2.067 56.832 54.840 -0.125 0.000 0.749 363 L CB -0.656 41.336 42.059 -0.111 0.000 0.901 363 L HN 0.280 nan 8.230 nan 0.000 0.433 364 S N -1.694 114.021 115.700 0.026 0.000 2.555 364 S HA -0.031 4.439 4.470 0.000 0.000 0.230 364 S C 1.746 176.416 174.600 0.116 0.000 0.978 364 S CA 0.591 58.836 58.200 0.074 0.000 0.934 364 S CB -0.103 63.168 63.200 0.118 0.000 0.766 364 S HN 0.293 nan 8.310 nan 0.000 0.533 365 S N 1.184 116.970 115.700 0.142 0.000 2.634 365 S HA 0.306 4.776 4.470 0.000 0.000 0.221 365 S C 1.354 176.032 174.600 0.130 0.000 0.952 365 S CA -0.317 58.043 58.200 0.267 0.000 0.930 365 S CB -0.258 63.175 63.200 0.388 0.000 0.780 365 S HN 0.510 nan 8.310 nan 0.000 0.498 366 I N 1.979 122.547 120.570 -0.003 0.000 2.248 366 I HA -0.220 3.950 4.170 0.000 0.000 0.248 366 I C 2.145 178.159 176.117 -0.172 0.000 1.107 366 I CA 1.423 62.642 61.300 -0.136 0.000 1.373 366 I CB -0.006 37.862 38.000 -0.219 0.000 1.055 366 I HN 0.323 nan 8.210 nan 0.000 0.418 367 V N -1.438 118.416 119.914 -0.100 0.000 2.626 367 V HA -0.260 3.860 4.120 0.000 0.000 0.252 367 V C 2.124 178.250 176.094 0.054 0.000 1.067 367 V CA 1.421 63.734 62.300 0.022 0.000 1.081 367 V CB -1.464 30.378 31.823 0.033 0.000 0.686 367 V HN 0.408 nan 8.190 nan 0.000 0.468 368 Y N 2.388 122.768 120.300 0.133 0.000 2.301 368 Y HA 0.208 4.758 4.550 0.000 0.000 0.295 368 Y C 2.033 177.963 175.900 0.049 0.000 1.119 368 Y CA 1.082 59.132 58.100 -0.082 0.000 1.162 368 Y CB -0.521 37.791 38.460 -0.247 0.000 1.046 368 Y HN 0.485 nan 8.280 nan 0.000 0.538 369 T N -2.717 111.964 114.554 0.212 0.000 3.630 369 T HA 0.276 4.626 4.350 0.000 0.000 0.238 369 T C -2.291 172.472 174.700 0.104 0.000 1.195 369 T CA -1.817 60.384 62.100 0.169 0.000 1.433 369 T CB 0.906 69.897 68.868 0.205 0.000 0.940 369 T HN -0.097 nan 8.240 nan 0.000 0.641 370 P HA -0.110 nan 4.420 nan 0.000 0.215 370 P C 0.914 178.184 177.300 -0.050 0.000 1.157 370 P CA 1.269 64.266 63.100 -0.171 0.000 0.874 370 P CB 0.252 31.787 31.700 -0.275 0.000 0.790 371 D N -0.433 119.995 120.400 0.046 0.000 2.117 371 D HA -0.147 4.493 4.640 0.000 0.000 0.197 371 D C 2.177 178.542 176.300 0.108 0.000 0.987 371 D CA 1.211 55.257 54.000 0.077 0.000 0.829 371 D CB -0.572 40.279 40.800 0.085 0.000 0.961 371 D HN 0.185 nan 8.370 nan 0.000 0.460 372 Q N 0.046 119.938 119.800 0.154 0.000 2.123 372 Q HA 0.032 4.372 4.340 0.000 0.000 0.199 372 Q C 2.286 178.461 176.000 0.292 0.000 0.966 372 Q CA 0.921 56.888 55.803 0.272 0.000 0.845 372 Q CB -0.167 28.773 28.738 0.337 0.000 0.907 372 Q HN 0.049 nan 8.270 nan 0.000 0.439 373 S N 0.219 116.028 115.700 0.182 0.000 2.383 373 S HA -0.028 4.442 4.470 0.000 0.000 0.227 373 S C 1.781 176.353 174.600 -0.047 0.000 1.026 373 S CA 0.760 58.963 58.200 0.005 0.000 0.981 373 S CB -0.165 63.023 63.200 -0.021 0.000 0.818 373 S HN 0.247 nan 8.310 nan 0.000 0.472 374 L N 1.202 122.426 121.223 0.001 0.000 2.141 374 L HA -0.125 4.215 4.340 0.000 0.000 0.209 374 L C 2.632 179.596 176.870 0.156 0.000 1.094 374 L CA 1.016 55.885 54.840 0.048 0.000 0.763 374 L CB -0.429 41.676 42.059 0.078 0.000 0.908 374 L HN 0.319 nan 8.230 nan 0.000 0.437 375 Q N -0.758 119.126 119.800 0.141 0.000 2.050 375 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 375 Q C 1.015 177.093 176.000 0.130 0.000 0.980 375 Q CA 0.855 56.751 55.803 0.156 0.000 0.840 375 Q CB -0.139 28.685 28.738 0.144 0.000 0.898 375 Q HN 0.252 nan 8.270 nan 0.000 0.424 379 H N 2.153 121.323 119.070 0.166 0.000 2.321 379 H HA 0.060 4.616 4.556 0.000 0.000 0.300 379 H C 2.230 177.621 175.328 0.105 0.000 1.087 379 H CA 1.967 58.088 56.048 0.121 0.000 1.319 379 H CB 0.005 29.821 29.762 0.091 0.000 1.379 379 H HN 0.134 nan 8.280 nan 0.000 0.501 380 L N -0.863 120.433 121.223 0.122 0.000 2.046 380 L HA -0.193 4.147 4.340 0.000 0.000 0.208 380 L C 2.215 179.223 176.870 0.230 0.000 1.077 380 L CA 1.504 56.397 54.840 0.087 0.000 0.747 380 L CB -0.645 41.334 42.059 -0.133 0.000 0.896 380 L HN 0.354 nan 8.230 nan 0.000 0.432 381 Y N 1.220 121.613 120.300 0.155 0.000 2.181 381 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 381 Y C 1.588 177.434 175.900 -0.091 0.000 1.146 381 Y CA 0.927 58.991 58.100 -0.059 0.000 1.164 381 Y CB -0.052 38.276 38.460 -0.220 0.000 0.982 381 Y HN 0.193 nan 8.280 nan 0.000 0.515 385 D N 0.248 120.565 120.400 -0.139 0.000 2.203 385 D HA -0.150 4.490 4.640 0.000 0.000 0.199 385 D C 2.399 178.683 176.300 -0.027 0.000 0.997 385 D CA 1.669 55.616 54.000 -0.088 0.000 0.863 385 D CB 0.054 40.803 40.800 -0.085 0.000 0.928 385 D HN 0.617 nan 8.370 nan 0.000 0.458 386 K N 0.410 120.735 120.400 -0.125 0.000 2.283 386 K HA -0.084 4.236 4.320 0.000 0.000 0.202 386 K C 1.706 178.309 176.600 0.004 0.000 1.048 386 K CA 1.479 57.661 56.287 -0.174 0.000 0.948 386 K CB 0.094 32.270 32.500 -0.541 0.000 0.742 386 K HN 0.285 nan 8.250 nan 0.000 0.458 387 V N -3.496 116.421 119.914 0.005 0.000 3.473 387 V HA 0.318 4.438 4.120 0.000 0.000 0.253 387 V C 0.133 176.288 176.094 0.102 0.000 1.340 387 V CA -0.484 61.897 62.300 0.134 0.000 1.103 387 V CB -0.317 31.461 31.823 -0.075 0.000 0.881 387 V HN 0.140 nan 8.190 nan 0.000 0.451 388 F N 2.979 122.772 119.950 -0.261 0.000 2.308 388 F HA 0.877 5.404 4.527 0.000 0.000 0.370 388 F C 0.719 176.191 175.800 -0.547 0.000 1.100 388 F CA -0.788 56.887 58.000 -0.543 0.000 1.108 388 F CB 0.599 39.221 39.000 -0.631 0.000 1.293 388 F HN 0.220 nan 8.300 nan 0.000 0.478 389 G N 5.337 113.465 108.800 -1.120 0.000 2.568 389 G HA2 0.352 4.312 3.960 0.000 0.000 0.293 389 G HA3 0.352 4.312 3.960 0.000 0.000 0.293 389 G C -1.971 172.518 174.900 -0.684 0.000 1.347 389 G CA -1.199 43.405 45.100 -0.827 0.000 1.039 389 G HN 0.368 nan 8.290 nan 0.000 0.523 390 P HA -0.056 nan 4.420 nan 0.000 0.220 390 P C -0.059 176.850 177.300 -0.651 0.000 1.148 390 P CA 1.141 63.910 63.100 -0.552 0.000 0.803 390 P CB 0.102 31.443 31.700 -0.598 0.000 0.782 391 Y N -0.216 119.950 120.300 -0.223 0.000 2.751 391 Y HA 0.531 5.081 4.550 0.000 0.000 0.289 391 Y C 1.655 177.332 175.900 -0.370 0.000 1.110 391 Y CA -0.091 57.798 58.100 -0.352 0.000 1.251 391 Y CB -0.082 38.052 38.460 -0.544 0.000 1.178 391 Y HN 0.059 nan 8.280 nan 0.000 0.540 392 G N -0.345 108.201 108.800 -0.424 0.000 2.548 392 G HA2 -0.210 3.750 3.960 0.000 0.000 0.208 392 G HA3 -0.210 3.750 3.960 0.000 0.000 0.208 392 G C -0.689 173.955 174.900 -0.427 0.000 1.308 392 G CA -1.243 43.566 45.100 -0.484 0.000 0.924 392 G HN 0.000 nan 8.290 nan 0.000 0.540 393 F N 0.639 120.654 119.950 0.108 0.000 2.518 393 F HA 0.528 5.055 4.527 0.000 0.000 0.359 393 F C 1.147 176.980 175.800 0.056 0.000 1.118 393 F CA 0.135 58.202 58.000 0.111 0.000 1.287 393 F CB 0.222 39.373 39.000 0.251 0.000 1.132 393 F HN 0.418 nan 8.300 nan 0.000 0.587 394 Y N 1.035 121.443 120.300 0.180 0.000 2.296 394 Y HA 0.002 4.552 4.550 0.000 0.000 0.343 394 Y C 1.531 177.476 175.900 0.076 0.000 1.292 394 Y CA -0.468 57.550 58.100 -0.137 0.000 1.490 394 Y CB 0.130 38.450 38.460 -0.233 0.000 1.359 394 Y HN 0.593 nan 8.280 nan 0.000 0.599 395 D N 0.126 120.664 120.400 0.229 0.000 2.123 395 D HA 0.033 4.673 4.640 0.000 0.000 0.196 395 D C -0.306 176.146 176.300 0.253 0.000 0.992 395 D CA 1.745 55.900 54.000 0.258 0.000 0.833 395 D CB 0.175 41.170 40.800 0.326 0.000 0.954 395 D HN 0.592 nan 8.370 nan 0.000 0.455 396 A N -1.703 121.253 122.820 0.228 0.000 2.599 396 A HA 0.542 4.862 4.320 0.000 0.000 0.294 396 A C -1.608 176.065 177.584 0.149 0.000 1.055 396 A CA -0.736 51.425 52.037 0.206 0.000 0.683 396 A CB 0.705 19.899 19.000 0.324 0.000 1.278 396 A HN 0.255 nan 8.150 nan 0.000 0.412 397 F N -0.760 119.208 119.950 0.029 0.000 2.654 397 F HA 0.860 5.387 4.527 0.000 0.000 0.308 397 F C -0.475 175.368 175.800 0.072 0.000 1.108 397 F CA -0.718 57.237 58.000 -0.074 0.000 0.957 397 F CB 1.667 40.631 39.000 -0.060 0.000 1.309 397 F HN 0.691 nan 8.300 nan 0.000 0.446 398 S N 1.185 116.992 115.700 0.177 0.000 2.707 398 S HA 0.318 4.788 4.470 0.000 0.000 0.312 398 S C 0.241 174.844 174.600 0.004 0.000 1.116 398 S CA -0.508 57.720 58.200 0.047 0.000 1.078 398 S CB 0.833 64.054 63.200 0.035 0.000 0.997 398 S HN 0.833 nan 8.310 nan 0.000 0.477 399 E N 2.443 122.745 120.200 0.169 0.000 2.150 399 E HA -0.102 4.248 4.350 0.000 0.000 0.193 399 E C 1.339 178.033 176.600 0.157 0.000 0.985 399 E CA 1.441 57.982 56.400 0.235 0.000 0.814 399 E CB -0.057 29.866 29.700 0.371 0.000 0.752 399 E HN 0.694 nan 8.360 nan 0.000 0.466 400 T N 0.817 115.442 114.554 0.118 0.000 2.746 400 T HA -0.104 4.246 4.350 0.000 0.000 0.267 400 T C 1.840 176.593 174.700 0.088 0.000 1.039 400 T CA 1.314 63.485 62.100 0.118 0.000 1.142 400 T CB -0.047 68.926 68.868 0.176 0.000 0.866 400 T HN 0.209 nan 8.240 nan 0.000 0.444 401 A N 0.650 123.503 122.820 0.055 0.000 2.275 401 A HA 0.298 4.618 4.320 0.000 0.000 0.212 401 A C 0.823 178.458 177.584 0.086 0.000 1.201 401 A CA 0.459 52.526 52.037 0.050 0.000 0.843 401 A CB -0.272 18.725 19.000 -0.006 0.000 0.873 401 A HN 0.413 nan 8.150 nan 0.000 0.492 402 D N -2.579 117.867 120.400 0.077 0.000 2.689 402 D HA -0.194 4.446 4.640 0.000 0.000 0.237 402 D C -0.596 175.749 176.300 0.075 0.000 1.148 402 D CA 1.083 55.153 54.000 0.116 0.000 0.656 402 D CB -1.714 39.189 40.800 0.171 0.000 1.050 402 D HN 0.602 nan 8.370 nan 0.000 0.426 403 W N 1.875 122.959 121.300 -0.359 0.000 2.336 403 W HA 0.546 5.206 4.660 0.000 0.000 0.315 403 W C -1.336 174.931 176.519 -0.420 0.000 1.016 403 W CA -0.858 56.326 57.345 -0.268 0.000 1.318 403 W CB 0.466 29.815 29.460 -0.185 0.000 1.247 403 W HN 0.058 nan 8.180 nan 0.000 0.414 404 Y N 7.667 127.715 120.300 -0.420 0.000 2.584 404 Y HA 0.298 4.848 4.550 0.000 0.000 0.358 404 Y C -1.885 173.618 175.900 -0.662 0.000 1.028 404 Y CA -2.392 55.439 58.100 -0.449 0.000 1.148 404 Y CB 0.352 38.678 38.460 -0.222 0.000 1.126 404 Y HN 0.205 nan 8.280 nan 0.000 0.658 405 P HA 0.126 nan 4.420 nan 0.000 0.276 405 P C -0.590 176.185 177.300 -0.876 0.000 1.230 405 P CA -0.437 62.182 63.100 -0.801 0.000 0.776 405 P CB 1.316 32.485 31.700 -0.885 0.000 0.888 406 K N 3.917 123.756 120.400 -0.935 0.000 2.502 406 K HA 0.243 4.563 4.320 0.000 0.000 0.244 406 K C 0.426 176.503 176.600 -0.871 0.000 1.249 406 K CA -0.072 55.309 56.287 -1.510 0.000 1.193 406 K CB 0.164 32.139 32.500 -0.875 0.000 1.674 406 K HN 0.355 nan 8.250 nan 0.000 0.302 407 R N 0.865 120.949 120.500 -0.693 0.000 2.771 407 R HA 0.433 4.773 4.340 0.000 0.000 0.274 407 R C -1.258 175.013 176.300 -0.048 0.000 0.987 407 R CA -0.859 55.125 56.100 -0.193 0.000 0.908 407 R CB 1.504 31.628 30.300 -0.292 0.000 1.213 407 R HN 0.126 nan 8.270 nan 0.000 0.468 408 Y N 0.960 121.534 120.300 0.457 0.000 2.536 408 Y HA 0.560 5.110 4.550 0.000 0.000 0.347 408 Y C -0.421 175.639 175.900 0.265 0.000 1.000 408 Y CA -0.885 57.387 58.100 0.287 0.000 1.051 408 Y CB 1.937 40.476 38.460 0.131 0.000 1.259 408 Y HN 0.196 nan 8.280 nan 0.000 0.468 409 L N 1.624 122.989 121.223 0.237 0.000 2.385 409 L HA 0.549 4.889 4.340 0.000 0.000 0.273 409 L C 0.849 177.754 176.870 0.057 0.000 0.990 409 L CA -0.881 54.062 54.840 0.172 0.000 0.821 409 L CB 2.117 44.244 42.059 0.114 0.000 1.279 409 L HN 0.906 nan 8.230 nan 0.000 0.412 410 A N 3.966 126.892 122.820 0.177 0.000 1.917 410 A HA -0.202 4.118 4.320 0.000 0.000 0.219 410 A C 1.847 179.654 177.584 0.371 0.000 1.182 410 A CA 2.268 54.487 52.037 0.304 0.000 0.633 410 A CB -0.703 18.573 19.000 0.460 0.000 0.819 410 A HN 0.842 nan 8.150 nan 0.000 0.448 411 I N -3.841 116.904 120.570 0.292 0.000 2.830 411 I HA -0.063 4.107 4.170 0.000 0.000 0.263 411 I C 0.951 177.274 176.117 0.343 0.000 1.230 411 I CA 1.623 63.136 61.300 0.356 0.000 1.480 411 I CB -0.328 37.824 38.000 0.253 0.000 1.095 411 I HN 0.019 nan 8.210 nan 0.000 0.455 412 D N 0.826 121.379 120.400 0.256 0.000 2.262 412 D HA -0.071 4.569 4.640 0.000 0.000 0.212 412 D C 2.260 178.685 176.300 0.209 0.000 0.964 412 D CA 0.712 54.846 54.000 0.223 0.000 0.875 412 D CB -0.117 40.797 40.800 0.190 0.000 0.996 412 D HN 0.360 nan 8.370 nan 0.000 0.497 413 Q N 0.610 120.516 119.800 0.177 0.000 2.119 413 Q HA -0.014 4.326 4.340 0.000 0.000 0.201 413 Q C 2.238 178.467 176.000 0.382 0.000 0.972 413 Q CA 1.193 57.106 55.803 0.183 0.000 0.847 413 Q CB -0.680 27.943 28.738 -0.192 0.000 0.903 413 Q HN 0.306 nan 8.270 nan 0.000 0.433 414 G N 1.904 111.013 108.800 0.516 0.000 2.433 414 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 414 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 414 G C -1.015 173.925 174.900 0.066 0.000 1.186 414 G CA 0.560 45.873 45.100 0.355 0.000 0.779 414 G HN 0.354 nan 8.290 nan 0.000 0.543 415 P HA -0.007 nan 4.420 nan 0.000 0.221 415 P C 1.794 179.106 177.300 0.020 0.000 1.145 415 P CA 0.597 63.626 63.100 -0.118 0.000 0.795 415 P CB -0.021 31.622 31.700 -0.095 0.000 0.775 416 I N -0.520 120.113 120.570 0.104 0.000 2.142 416 I HA -0.250 3.920 4.170 0.000 0.000 0.240 416 I C 2.356 178.546 176.117 0.122 0.000 1.078 416 I CA 1.599 62.977 61.300 0.131 0.000 1.343 416 I CB -0.944 37.181 38.000 0.207 0.000 1.046 416 I HN -0.068 nan 8.210 nan 0.000 0.405 417 A N 0.552 123.468 122.820 0.159 0.000 1.877 417 A HA -0.052 4.268 4.320 0.000 0.000 0.216 417 A C 1.587 179.199 177.584 0.047 0.000 1.186 417 A CA 0.994 53.124 52.037 0.155 0.000 0.620 417 A CB -0.866 18.278 19.000 0.240 0.000 0.822 417 A HN 0.166 nan 8.150 nan 0.000 0.443 421 E N 2.137 122.305 120.200 -0.054 0.000 2.077 421 E HA -0.171 4.179 4.350 0.000 0.000 0.193 421 E C 1.652 178.136 176.600 -0.194 0.000 0.989 421 E CA 2.110 58.443 56.400 -0.111 0.000 0.800 421 E CB -0.013 29.607 29.700 -0.134 0.000 0.746 421 E HN 0.344 nan 8.360 nan 0.000 0.452 422 N N -0.559 117.938 118.700 -0.340 0.000 2.120 422 N HA -0.196 4.544 4.740 0.000 0.000 0.188 422 N C 1.673 176.958 175.510 -0.375 0.000 1.024 422 N CA 1.376 54.041 53.050 -0.640 0.000 0.852 422 N CB -0.624 37.042 38.487 -1.369 0.000 1.003 422 N HN 0.308 nan 8.380 nan 0.000 0.424 423 Y N 1.963 122.093 120.300 -0.282 0.000 2.181 423 Y HA -0.106 4.444 4.550 0.000 0.000 0.288 423 Y C 2.256 178.130 175.900 -0.042 0.000 1.146 423 Y CA 1.588 59.637 58.100 -0.085 0.000 1.164 423 Y CB -0.097 38.341 38.460 -0.037 0.000 0.982 423 Y HN -0.034 nan 8.280 nan 0.000 0.515 424 R N -1.157 119.246 120.500 -0.161 0.000 2.073 424 R HA -0.045 4.295 4.340 0.000 0.000 0.229 424 R C 1.734 177.928 176.300 -0.176 0.000 1.120 424 R CA 1.944 57.911 56.100 -0.220 0.000 0.967 424 R CB -0.276 29.975 30.300 -0.083 0.000 0.862 424 R HN 0.522 nan 8.270 nan 0.000 0.436 425 T N -5.708 108.769 114.554 -0.129 0.000 3.080 425 T HA 0.208 4.558 4.350 0.000 0.000 0.280 425 T C 1.172 175.851 174.700 -0.035 0.000 0.926 425 T CA 0.353 62.406 62.100 -0.080 0.000 0.883 425 T CB 1.195 70.019 68.868 -0.074 0.000 1.194 425 T HN 0.314 nan 8.240 nan 0.000 0.541 426 G N 1.819 110.582 108.800 -0.061 0.000 2.168 426 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 426 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 426 G C 0.701 175.612 174.900 0.019 0.000 0.997 426 G CA 0.655 45.774 45.100 0.032 0.000 0.708 426 G HN 0.693 nan 8.290 nan 0.000 0.520 427 L N -0.162 121.022 121.223 -0.065 0.000 1.997 427 L HA -0.083 4.257 4.340 0.000 0.000 0.216 427 L C 2.674 179.537 176.870 -0.011 0.000 1.074 427 L CA 2.597 57.415 54.840 -0.037 0.000 0.763 427 L CB -0.372 41.626 42.059 -0.103 0.000 0.890 427 L HN 0.265 nan 8.230 nan 0.000 0.434 428 L N -1.799 119.368 121.223 -0.094 0.000 2.093 428 L HA -0.189 4.151 4.340 0.000 0.000 0.208 428 L C 2.509 179.476 176.870 0.163 0.000 1.085 428 L CA 1.463 56.281 54.840 -0.036 0.000 0.755 428 L CB -1.960 40.009 42.059 -0.150 0.000 0.904 428 L HN 0.481 nan 8.230 nan 0.000 0.435 429 W N 1.172 122.514 121.300 0.070 0.000 2.355 429 W HA -0.154 4.506 4.660 0.000 0.000 0.309 429 W C 2.602 179.198 176.519 0.127 0.000 1.206 429 W CA 0.696 58.109 57.345 0.113 0.000 1.284 429 W CB -0.969 28.547 29.460 0.093 0.000 1.145 429 W HN 0.218 nan 8.180 nan 0.000 0.502 430 K N -0.054 120.549 120.400 0.339 0.000 2.063 430 K HA -0.176 4.144 4.320 0.000 0.000 0.208 430 K C 2.087 178.799 176.600 0.187 0.000 1.048 430 K CA 1.510 57.927 56.287 0.216 0.000 0.928 430 K CB -0.757 31.840 32.500 0.161 0.000 0.713 430 K HN 0.150 nan 8.250 nan 0.000 0.442 431 L N -0.078 121.262 121.223 0.194 0.000 2.005 431 L HA -0.095 4.245 4.340 0.000 0.000 0.207 431 L C 1.621 178.611 176.870 0.201 0.000 1.072 431 L CA 0.450 55.400 54.840 0.184 0.000 0.744 431 L CB -0.356 41.802 42.059 0.165 0.000 0.895 431 L HN 0.091 nan 8.230 nan 0.000 0.433 435 H N 4.333 123.305 119.070 -0.164 0.000 2.929 435 H HA 0.280 4.836 4.556 0.000 0.000 0.317 435 H C -1.940 173.283 175.328 -0.175 0.000 1.031 435 H CA -0.324 55.609 56.048 -0.192 0.000 1.466 435 H CB 1.596 31.141 29.762 -0.362 0.000 1.482 435 H HN 0.144 nan 8.280 nan 0.000 0.561 436 P HA -0.127 nan 4.420 nan 0.000 0.217 436 P C 0.919 178.196 177.300 -0.039 0.000 1.150 436 P CA 0.991 63.992 63.100 -0.164 0.000 0.832 436 P CB 0.503 32.093 31.700 -0.184 0.000 0.787 437 D N -0.723 119.734 120.400 0.095 0.000 2.117 437 D HA -0.084 4.556 4.640 0.000 0.000 0.198 437 D C 2.098 178.455 176.300 0.095 0.000 0.982 437 D CA 0.862 54.991 54.000 0.216 0.000 0.828 437 D CB -0.782 40.328 40.800 0.518 0.000 0.967 437 D HN -0.026 nan 8.370 nan 0.000 0.464 438 V N 1.127 121.043 119.914 0.004 0.000 2.287 438 V HA -0.282 3.838 4.120 0.000 0.000 0.248 438 V C 2.533 178.522 176.094 -0.174 0.000 1.053 438 V CA 1.686 63.832 62.300 -0.257 0.000 1.027 438 V CB -0.525 30.877 31.823 -0.701 0.000 0.646 438 V HN 0.182 nan 8.190 nan 0.000 0.447 439 Q N -0.225 119.505 119.800 -0.116 0.000 2.061 439 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 439 Q C 2.262 178.238 176.000 -0.040 0.000 0.984 439 Q CA 1.882 57.643 55.803 -0.071 0.000 0.846 439 Q CB -0.265 28.443 28.738 -0.051 0.000 0.902 439 Q HN 0.605 nan 8.270 nan 0.000 0.421 440 N N -0.207 118.479 118.700 -0.023 0.000 2.166 440 N HA -0.107 4.633 4.740 0.000 0.000 0.186 440 N C 1.725 177.229 175.510 -0.010 0.000 1.019 440 N CA 1.412 54.460 53.050 -0.004 0.000 0.856 440 N CB -0.553 37.940 38.487 0.011 0.000 0.993 440 N HN 0.342 nan 8.380 nan 0.000 0.426 441 G N 0.910 109.689 108.800 -0.034 0.000 2.408 441 G HA2 -0.120 3.840 3.960 0.000 0.000 0.217 441 G HA3 -0.120 3.840 3.960 0.000 0.000 0.217 441 G C 1.720 176.574 174.900 -0.076 0.000 1.150 441 G CA 0.232 45.293 45.100 -0.064 0.000 0.776 441 G HN 0.213 nan 8.290 nan 0.000 0.542 442 L N -0.070 121.099 121.223 -0.090 0.000 2.017 442 L HA -0.051 4.289 4.340 0.000 0.000 0.208 442 L C 2.975 179.910 176.870 0.109 0.000 1.073 442 L CA 1.318 56.128 54.840 -0.050 0.000 0.745 442 L CB -0.294 41.707 42.059 -0.097 0.000 0.894 442 L HN 0.156 nan 8.230 nan 0.000 0.432 443 K N 0.180 120.618 120.400 0.063 0.000 2.044 443 K HA -0.271 4.049 4.320 0.000 0.000 0.210 443 K C 2.165 178.815 176.600 0.084 0.000 1.049 443 K CA 1.697 58.029 56.287 0.074 0.000 0.927 443 K CB -0.196 32.329 32.500 0.043 0.000 0.713 443 K HN 0.119 nan 8.250 nan 0.000 0.443 444 K N 1.104 121.542 120.400 0.063 0.000 2.074 444 K HA -0.129 4.191 4.320 0.000 0.000 0.209 444 K C 1.784 178.455 176.600 0.118 0.000 1.048 444 K CA 1.236 57.568 56.287 0.074 0.000 0.926 444 K CB -0.002 32.524 32.500 0.044 0.000 0.713 444 K HN 0.088 nan 8.250 nan 0.000 0.444 445 L N -0.918 120.367 121.223 0.104 0.000 2.554 445 L HA 0.120 4.460 4.340 0.000 0.000 0.226 445 L C 1.081 178.065 176.870 0.190 0.000 1.137 445 L CA 0.499 55.400 54.840 0.102 0.000 0.863 445 L CB 0.152 42.150 42.059 -0.102 0.000 0.985 445 L HN 0.589 nan 8.230 nan 0.000 0.451 446 G N -0.335 108.566 108.800 0.168 0.000 2.131 446 G HA2 -0.271 3.689 3.960 0.000 0.000 0.223 446 G HA3 -0.271 3.689 3.960 0.000 0.000 0.223 446 G C 0.056 174.950 174.900 -0.010 0.000 0.990 446 G CA -0.564 44.587 45.100 0.085 0.000 0.671 446 G HN 0.113 nan 8.290 nan 0.000 0.521 447 F N 0.779 120.756 119.950 0.045 0.000 2.459 447 F HA 0.507 5.034 4.527 0.000 0.000 0.346 447 F C 1.028 176.857 175.800 0.048 0.000 1.128 447 F CA 0.275 58.309 58.000 0.057 0.000 1.268 447 F CB 0.745 39.753 39.000 0.013 0.000 1.161 447 F HN 0.157 nan 8.300 nan 0.000 0.583 448 N N -0.254 118.578 118.700 0.219 0.000 2.284 448 N HA 0.667 5.407 4.740 0.000 0.000 0.289 448 N C -1.888 173.713 175.510 0.152 0.000 1.179 448 N CA -0.740 52.396 53.050 0.142 0.000 0.774 448 N CB 2.450 40.984 38.487 0.079 0.000 1.548 448 N HN 0.155 nan 8.380 nan 0.000 0.473 449 V N 0.902 120.875 119.914 0.099 0.000 2.407 449 V HA 0.757 4.877 4.120 0.000 0.000 0.291 449 V C -0.460 175.659 176.094 0.041 0.000 1.018 449 V CA -0.619 61.725 62.300 0.074 0.000 0.842 449 V CB 0.979 32.834 31.823 0.052 0.000 0.996 449 V HN 0.761 nan 8.190 nan 0.000 0.426 450 K N 4.654 125.073 120.400 0.031 0.000 2.626 450 K HA 0.595 4.915 4.320 0.000 0.000 0.223 450 K C -0.234 176.362 176.600 -0.006 0.000 0.992 450 K CA -0.702 55.592 56.287 0.012 0.000 1.024 450 K CB 0.856 33.363 32.500 0.012 0.000 1.225 450 K HN 0.705 nan 8.250 nan 0.000 0.498 451 K N 0.000 120.390 120.400 -0.017 0.000 2.780 451 K HA 0.000 4.320 4.320 0.000 0.000 0.191 451 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 451 K CB 0.000 32.473 32.500 -0.044 0.000 1.064 451 K HN 0.000 nan 8.250 nan 0.000 0.543