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 2j0d_1_A DATA FIRST_RESID 29 DATA SEQUENCE SHGLFKKLGI PGPTPLPFLG NILSYHKGFC MFDMECHKKY GKVWGFYDGQ DATA SEQUENCE QPVLAITDPD MIKTVLVKEC YSVFTNRRPF GPVGFMKSAI SIAEDEEWKR DATA SEQUENCE LRSLLSPTFT SGKLKEMVPI IAQYGDVLVR NLRREAETGK PVTLKDVFGA DATA SEQUENCE YSMDVITSTS FGVNIDSXXN PQDPFVENTK KLLRFXXXXX FFLSITVFPF DATA SEQUENCE LIPILEVLNI CVFPREVTNF LRKSVKRMKE SRXXXXXXXX XXFLQLMIDS DATA SEQUENCE QNSXXXXXHK ALSDLELVAQ SIIFIFAGYE TTSSVLSFIM YELATHPDVQ DATA SEQUENCE QKLQEEIDAV LPNKAPPTYD TVLQMEYLDM VVNETLRLFP IAMRLERVCK DATA SEQUENCE KDVEINGMFI PKGVVVMIPS YALHRDPKYW TEPEKFLPER FSKKNKDNID DATA SEQUENCE PYIYTPFGSG PRNCIGMRFA LMNMKLALIR VLQNFSFKPC KETQIPLKLS DATA SEQUENCE LGGLLQPEKP VVLKVESR 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.552 174.600 -0.080 0.000 1.055 29 S CA 0.000 58.136 58.200 -0.107 0.000 1.107 29 S CB 0.000 63.089 63.200 -0.184 0.000 0.593 30 H N 0.660 119.561 119.070 -0.282 0.000 2.562 30 H HA 0.219 4.769 4.556 -0.011 0.000 0.272 30 H C 1.549 176.780 175.328 -0.161 0.000 1.019 30 H CA 0.553 56.286 56.048 -0.525 0.000 1.160 30 H CB 0.201 29.638 29.762 -0.541 0.000 1.334 30 H HN 0.437 nan 8.280 nan 0.000 0.611 31 G N -0.167 108.669 108.800 0.061 0.000 3.393 31 G HA2 -0.011 3.942 3.960 -0.010 0.000 0.255 31 G HA3 -0.011 3.942 3.960 -0.010 0.000 0.255 31 G C 1.222 176.179 174.900 0.095 0.000 1.097 31 G CA -0.182 44.972 45.100 0.090 0.000 0.780 31 G HN 0.204 nan 8.290 nan 0.000 0.540 32 L N -0.209 121.063 121.223 0.080 0.000 1.994 32 L HA 0.153 4.487 4.340 -0.010 0.000 0.208 32 L C 2.326 179.154 176.870 -0.070 0.000 1.071 32 L CA 1.920 56.719 54.840 -0.068 0.000 0.745 32 L CB -0.468 41.439 42.059 -0.253 0.000 0.892 32 L HN 0.185 nan 8.230 nan 0.000 0.431 33 F N 0.099 120.150 119.950 0.167 0.000 2.186 33 F HA -0.123 4.398 4.527 -0.011 0.000 0.299 33 F C 2.526 178.380 175.800 0.090 0.000 1.090 33 F CA 1.583 59.636 58.000 0.088 0.000 1.307 33 F CB -0.797 38.219 39.000 0.026 0.000 1.019 33 F HN 0.107 nan 8.300 nan 0.000 0.489 34 K N 1.099 121.661 120.400 0.270 0.000 1.991 34 K HA -0.257 4.057 4.320 -0.010 0.000 0.212 34 K C 2.367 179.046 176.600 0.131 0.000 1.049 34 K CA 1.746 58.136 56.287 0.173 0.000 0.932 34 K CB -0.297 32.288 32.500 0.141 0.000 0.717 34 K HN 0.055 nan 8.250 nan 0.000 0.441 35 K N 0.796 121.260 120.400 0.107 0.000 2.089 35 K HA -0.185 4.129 4.320 -0.010 0.000 0.210 35 K C 1.876 178.531 176.600 0.092 0.000 1.048 35 K CA 1.730 58.064 56.287 0.078 0.000 0.926 35 K CB -0.141 32.392 32.500 0.056 0.000 0.714 35 K HN 0.293 nan 8.250 nan 0.000 0.448 36 L N -0.500 120.798 121.223 0.125 0.000 2.558 36 L HA 0.088 4.421 4.340 -0.010 0.000 0.225 36 L C 1.069 178.031 176.870 0.153 0.000 1.128 36 L CA 0.529 55.462 54.840 0.155 0.000 0.868 36 L CB 0.055 42.235 42.059 0.201 0.000 1.006 36 L HN 0.589 nan 8.230 nan 0.000 0.454 37 G N 1.323 110.211 108.800 0.146 0.000 2.149 37 G HA2 -0.270 3.684 3.960 -0.010 0.000 0.235 37 G HA3 -0.270 3.684 3.960 -0.010 0.000 0.235 37 G C -0.051 174.930 174.900 0.137 0.000 1.018 37 G CA -0.219 44.957 45.100 0.126 0.000 0.728 37 G HN 0.281 nan 8.290 nan 0.000 0.508 38 I N 2.323 122.998 120.570 0.175 0.000 2.339 38 I HA 0.350 4.514 4.170 -0.010 0.000 0.290 38 I C -1.432 174.728 176.117 0.072 0.000 0.994 38 I CA -2.501 58.881 61.300 0.137 0.000 1.191 38 I CB 1.737 39.847 38.000 0.184 0.000 1.343 38 I HN -0.059 nan 8.210 nan 0.000 0.458 39 P HA 0.345 nan 4.420 nan 0.000 0.272 39 P C -0.279 176.847 177.300 -0.290 0.000 1.230 39 P CA -0.034 63.049 63.100 -0.028 0.000 0.788 39 P CB 1.147 32.917 31.700 0.117 0.000 0.949 40 G N 0.674 109.169 108.800 -0.508 0.000 2.519 40 G HA2 0.433 4.386 3.960 -0.010 0.000 0.292 40 G HA3 0.433 4.386 3.960 -0.010 0.000 0.292 40 G C -3.318 171.284 174.900 -0.496 0.000 1.507 40 G CA -0.902 43.778 45.100 -0.700 0.000 0.806 40 G HN 0.374 nan 8.290 nan 0.000 0.523 41 P HA 0.267 nan 4.420 nan 0.000 0.269 41 P C 0.442 177.798 177.300 0.093 0.000 1.209 41 P CA 0.131 63.258 63.100 0.045 0.000 0.776 41 P CB 0.867 32.677 31.700 0.183 0.000 0.876 42 T N 0.686 115.300 114.554 0.101 0.000 2.832 42 T HA 0.394 4.738 4.350 -0.010 0.000 0.296 42 T C -2.095 172.637 174.700 0.054 0.000 0.968 42 T CA -1.605 60.546 62.100 0.086 0.000 1.107 42 T CB 0.064 68.974 68.868 0.070 0.000 0.916 42 T HN 0.265 nan 8.240 nan 0.000 0.517 43 P HA 0.384 nan 4.420 nan 0.000 0.282 43 P C -0.311 176.918 177.300 -0.118 0.000 1.249 43 P CA -0.786 62.232 63.100 -0.136 0.000 0.806 43 P CB 0.950 32.318 31.700 -0.554 0.000 0.984 44 L N 3.917 125.104 121.223 -0.060 0.000 2.436 44 L HA 0.176 4.509 4.340 -0.010 0.000 0.265 44 L C -1.008 175.904 176.870 0.070 0.000 1.168 44 L CA -1.821 53.029 54.840 0.017 0.000 0.815 44 L CB 0.092 42.178 42.059 0.045 0.000 1.109 44 L HN 0.232 nan 8.230 nan 0.000 0.462 45 P HA -0.223 nan 4.420 nan 0.000 0.220 45 P C 0.882 178.126 177.300 -0.093 0.000 1.155 45 P CA 1.963 65.091 63.100 0.046 0.000 0.880 45 P CB 0.124 31.876 31.700 0.086 0.000 0.790 46 F N -3.343 116.687 119.950 0.133 0.000 2.619 46 F HA 0.205 4.726 4.527 -0.011 0.000 0.281 46 F C 1.967 177.833 175.800 0.109 0.000 1.065 46 F CA 0.095 58.159 58.000 0.108 0.000 1.304 46 F CB -0.549 38.499 39.000 0.081 0.000 1.059 46 F HN -0.310 nan 8.300 nan 0.000 0.648 47 L N -0.370 121.003 121.223 0.250 0.000 2.478 47 L HA 0.214 4.548 4.340 -0.010 0.000 0.223 47 L C 1.872 178.802 176.870 0.101 0.000 1.140 47 L CA 0.689 55.607 54.840 0.130 0.000 0.842 47 L CB -1.232 40.872 42.059 0.075 0.000 0.953 47 L HN 0.335 nan 8.230 nan 0.000 0.452 48 G N 1.300 110.164 108.800 0.107 0.000 2.596 48 G HA2 -0.430 3.524 3.960 -0.010 0.000 0.304 48 G HA3 -0.430 3.524 3.960 -0.010 0.000 0.304 48 G C 0.396 175.286 174.900 -0.018 0.000 1.189 48 G CA 0.788 45.880 45.100 -0.013 0.000 0.986 48 G HN 0.476 nan 8.290 nan 0.000 0.548 49 N N 1.329 120.035 118.700 0.011 0.000 2.204 49 N HA 0.334 5.068 4.740 -0.010 0.000 0.219 49 N C 1.925 177.162 175.510 -0.455 0.000 1.151 49 N CA 0.607 53.573 53.050 -0.141 0.000 0.867 49 N CB 0.168 38.620 38.487 -0.058 0.000 1.043 49 N HN 0.767 nan 8.380 nan 0.000 0.516 50 I N -1.946 118.402 120.570 -0.369 0.000 2.657 50 I HA -0.183 3.980 4.170 -0.010 0.000 0.261 50 I C 1.062 176.974 176.117 -0.341 0.000 1.212 50 I CA 1.281 62.281 61.300 -0.501 0.000 1.453 50 I CB -0.237 37.718 38.000 -0.075 0.000 1.092 50 I HN 0.088 nan 8.210 nan 0.000 0.452 51 L N 0.857 121.957 121.223 -0.205 0.000 2.376 51 L HA -0.040 4.294 4.340 -0.010 0.000 0.219 51 L C 2.425 179.292 176.870 -0.005 0.000 1.133 51 L CA 0.683 55.477 54.840 -0.078 0.000 0.816 51 L CB -0.432 41.601 42.059 -0.043 0.000 0.933 51 L HN 0.264 nan 8.230 nan 0.000 0.449 52 S N -1.301 114.280 115.700 -0.199 0.000 2.489 52 S HA -0.070 4.394 4.470 -0.010 0.000 0.228 52 S C 1.467 175.874 174.600 -0.321 0.000 0.995 52 S CA 0.306 58.410 58.200 -0.160 0.000 0.934 52 S CB -0.231 62.808 63.200 -0.269 0.000 0.771 52 S HN 0.331 nan 8.310 nan 0.000 0.522 53 Y N 2.918 122.945 120.300 -0.455 0.000 2.680 53 Y HA -0.077 4.466 4.550 -0.011 0.000 0.303 53 Y C 2.309 177.964 175.900 -0.409 0.000 1.166 53 Y CA -0.215 57.538 58.100 -0.579 0.000 1.344 53 Y CB -1.370 36.708 38.460 -0.636 0.000 1.002 53 Y HN 0.590 nan 8.280 nan 0.000 0.537 54 H N -1.166 117.848 119.070 -0.094 0.000 2.456 54 H HA -0.085 4.465 4.556 -0.010 0.000 0.296 54 H C 1.439 176.727 175.328 -0.068 0.000 1.079 54 H CA 1.396 57.400 56.048 -0.074 0.000 1.322 54 H CB 0.081 29.811 29.762 -0.052 0.000 1.388 54 H HN 0.104 nan 8.280 nan 0.000 0.538 55 K N 0.968 120.981 120.400 -0.645 0.000 2.458 55 K HA 0.194 4.508 4.320 -0.010 0.000 0.194 55 K C 0.088 176.560 176.600 -0.214 0.000 1.024 55 K CA 0.614 56.667 56.287 -0.391 0.000 1.108 55 K CB 0.153 32.397 32.500 -0.426 0.000 0.846 55 K HN 0.697 nan 8.250 nan 0.000 0.518 56 G N -0.638 108.012 108.800 -0.250 0.000 2.712 56 G HA2 -0.245 3.708 3.960 -0.010 0.000 0.686 56 G HA3 -0.245 3.708 3.960 -0.010 0.000 0.686 56 G C 0.200 174.946 174.900 -0.256 0.000 1.321 56 G CA -0.510 44.434 45.100 -0.260 0.000 0.813 56 G HN 0.079 nan 8.290 nan 0.000 0.599 57 F N 0.306 120.163 119.950 -0.153 0.000 2.216 57 F HA -0.039 4.482 4.527 -0.009 0.000 0.300 57 F C 3.061 178.835 175.800 -0.043 0.000 1.085 57 F CA 1.873 59.799 58.000 -0.124 0.000 1.326 57 F CB -0.549 38.318 39.000 -0.221 0.000 1.027 57 F HN 0.555 nan 8.300 nan 0.000 0.497 58 C N -0.213 119.067 119.300 -0.032 0.000 2.476 58 C HA -0.138 4.316 4.460 -0.010 0.000 0.278 58 C C 2.828 177.777 174.990 -0.068 0.000 1.274 58 C CA 0.689 59.539 59.018 -0.281 0.000 1.713 58 C CB -0.830 26.390 27.740 -0.867 0.000 2.039 58 C HN 0.369 nan 8.230 nan 0.000 0.484 59 M N -0.074 119.503 119.600 -0.038 0.000 2.319 59 M HA -0.028 4.446 4.480 -0.010 0.000 0.265 59 M C 1.966 178.289 176.300 0.038 0.000 1.068 59 M CA 1.326 56.633 55.300 0.011 0.000 1.118 59 M CB -1.512 31.077 32.600 -0.018 0.000 1.395 59 M HN 0.424 nan 8.290 nan 0.000 0.435 60 F N 2.462 122.371 119.950 -0.068 0.000 2.113 60 F HA -0.185 4.335 4.527 -0.011 0.000 0.297 60 F C 1.767 177.546 175.800 -0.035 0.000 1.103 60 F CA 1.699 59.663 58.000 -0.061 0.000 1.248 60 F CB -0.294 38.700 39.000 -0.011 0.000 0.999 60 F HN 0.124 nan 8.300 nan 0.000 0.475 61 D N 0.154 120.536 120.400 -0.029 0.000 2.097 61 D HA -0.192 4.442 4.640 -0.010 0.000 0.195 61 D C 2.474 178.722 176.300 -0.087 0.000 0.989 61 D CA 1.470 55.469 54.000 -0.001 0.000 0.827 61 D CB -0.387 40.564 40.800 0.252 0.000 0.966 61 D HN 0.237 nan 8.370 nan 0.000 0.456 62 M N 0.629 120.243 119.600 0.022 0.000 2.080 62 M HA -0.149 4.325 4.480 -0.010 0.000 0.260 62 M C 2.058 178.277 176.300 -0.134 0.000 1.068 62 M CA 1.398 56.717 55.300 0.032 0.000 1.109 62 M CB -0.838 31.824 32.600 0.104 0.000 1.342 62 M HN 0.124 nan 8.290 nan 0.000 0.405 63 E N -0.502 119.574 120.200 -0.207 0.000 2.051 63 E HA -0.185 4.159 4.350 -0.010 0.000 0.192 63 E C 2.149 178.457 176.600 -0.486 0.000 0.991 63 E CA 1.465 57.693 56.400 -0.287 0.000 0.799 63 E CB -0.129 29.442 29.700 -0.215 0.000 0.748 63 E HN 0.500 nan 8.360 nan 0.000 0.449 64 C N 0.368 119.259 119.300 -0.682 0.000 2.413 64 C HA -0.134 4.320 4.460 -0.010 0.000 0.277 64 C C 2.604 176.896 174.990 -1.164 0.000 1.265 64 C CA 0.925 59.369 59.018 -0.955 0.000 1.752 64 C CB -1.073 25.766 27.740 -1.500 0.000 1.998 64 C HN 0.496 nan 8.230 nan 0.000 0.489 65 H N 1.429 119.778 119.070 -1.202 0.000 2.326 65 H HA -0.082 4.468 4.556 -0.010 0.000 0.301 65 H C 2.110 177.202 175.328 -0.394 0.000 1.081 65 H CA 2.140 57.696 56.048 -0.821 0.000 1.334 65 H CB -0.280 29.295 29.762 -0.311 0.000 1.385 65 H HN 0.256 nan 8.280 nan 0.000 0.504 66 K N 0.499 120.653 120.400 -0.409 0.000 2.283 66 K HA -0.051 4.263 4.320 -0.010 0.000 0.202 66 K C 2.157 178.534 176.600 -0.370 0.000 1.048 66 K CA 1.125 57.182 56.287 -0.382 0.000 0.948 66 K CB 0.044 32.377 32.500 -0.278 0.000 0.742 66 K HN 0.225 nan 8.250 nan 0.000 0.458 67 K N -1.479 118.615 120.400 -0.511 0.000 2.214 67 K HA 0.012 4.325 4.320 -0.010 0.000 0.201 67 K C 0.865 177.093 176.600 -0.621 0.000 1.049 67 K CA 0.681 56.571 56.287 -0.662 0.000 0.978 67 K CB 0.239 32.108 32.500 -1.051 0.000 0.842 67 K HN 0.115 nan 8.250 nan 0.000 0.474 68 Y N -0.488 119.691 120.300 -0.201 0.000 2.442 68 Y HA 0.249 4.793 4.550 -0.010 0.000 0.250 68 Y C 1.222 177.152 175.900 0.050 0.000 1.113 68 Y CA 0.231 58.291 58.100 -0.068 0.000 1.273 68 Y CB 0.832 39.257 38.460 -0.059 0.000 1.138 68 Y HN 0.301 nan 8.280 nan 0.000 0.522 69 G N 0.863 109.740 108.800 0.129 0.000 2.554 69 G HA2 -0.343 3.611 3.960 -0.010 0.000 0.253 69 G HA3 -0.343 3.611 3.960 -0.010 0.000 0.253 69 G C 0.927 176.083 174.900 0.426 0.000 1.172 69 G CA 0.247 45.461 45.100 0.189 0.000 0.950 69 G HN 0.230 nan 8.290 nan 0.000 0.557 70 K N -0.505 120.091 120.400 0.327 0.000 2.418 70 K HA 0.533 4.847 4.320 -0.010 0.000 0.195 70 K C 0.224 176.986 176.600 0.270 0.000 1.035 70 K CA 0.943 57.412 56.287 0.304 0.000 1.003 70 K CB 0.517 33.124 32.500 0.179 0.000 0.793 70 K HN 0.508 nan 8.250 nan 0.000 0.494 71 V N 0.334 120.453 119.914 0.342 0.000 2.971 71 V HA 0.329 4.443 4.120 -0.010 0.000 0.281 71 V C -2.143 174.118 176.094 0.278 0.000 1.470 71 V CA -0.941 61.435 62.300 0.127 0.000 0.966 71 V CB 1.396 33.250 31.823 0.052 0.000 1.156 71 V HN 0.417 nan 8.190 nan 0.000 0.441 72 W N 3.497 124.745 121.300 -0.087 0.000 3.146 72 W HA 0.878 5.533 4.660 -0.008 0.000 0.319 72 W C -0.532 175.731 176.519 -0.426 0.000 1.258 72 W CA -0.621 56.596 57.345 -0.213 0.000 1.189 72 W CB 1.264 30.654 29.460 -0.117 0.000 1.412 72 W HN 0.916 nan 8.180 nan 0.000 0.567 73 G N 1.628 110.075 108.800 -0.588 0.000 2.542 73 G HA2 0.813 4.767 3.960 -0.010 0.000 0.311 73 G HA3 0.813 4.767 3.960 -0.010 0.000 0.311 73 G C -1.761 172.697 174.900 -0.737 0.000 1.298 73 G CA -0.848 43.330 45.100 -1.536 0.000 0.973 73 G HN 1.071 nan 8.290 nan 0.000 0.487 74 F N -0.183 119.392 119.950 -0.626 0.000 2.950 74 F HA 0.837 5.358 4.527 -0.010 0.000 0.327 74 F C -2.055 173.542 175.800 -0.337 0.000 1.197 74 F CA -2.391 55.445 58.000 -0.274 0.000 0.954 74 F CB 1.377 40.468 39.000 0.151 0.000 1.442 74 F HN 0.370 nan 8.300 nan 0.000 0.509 75 Y N 0.085 120.573 120.300 0.314 0.000 2.354 75 Y HA 0.347 4.891 4.550 -0.010 0.000 0.330 75 Y C -1.134 174.895 175.900 0.214 0.000 1.011 75 Y CA -1.138 57.067 58.100 0.175 0.000 1.099 75 Y CB 1.521 40.041 38.460 0.100 0.000 1.179 75 Y HN 0.451 nan 8.280 nan 0.000 0.442 76 D N 3.705 124.299 120.400 0.324 0.000 2.453 76 D HA 0.321 4.954 4.640 -0.010 0.000 0.223 76 D C 1.028 177.467 176.300 0.232 0.000 1.183 76 D CA 1.041 55.222 54.000 0.301 0.000 0.933 76 D CB 0.976 41.971 40.800 0.325 0.000 1.038 76 D HN 0.936 nan 8.370 nan 0.000 0.513 77 G N 3.681 112.602 108.800 0.202 0.000 2.846 77 G HA2 -0.422 3.531 3.960 -0.010 0.000 0.317 77 G HA3 -0.422 3.531 3.960 -0.010 0.000 0.317 77 G C 0.946 176.015 174.900 0.281 0.000 1.210 77 G CA 0.553 45.760 45.100 0.179 0.000 0.972 77 G HN 0.480 nan 8.290 nan 0.000 0.567 78 Q N -0.116 119.816 119.800 0.221 0.000 2.317 78 Q HA 0.374 4.708 4.340 -0.010 0.000 0.220 78 Q C 1.135 177.290 176.000 0.260 0.000 0.873 78 Q CA 0.956 56.874 55.803 0.191 0.000 0.936 78 Q CB 0.446 29.238 28.738 0.090 0.000 1.105 78 Q HN 0.590 nan 8.270 nan 0.000 0.520 79 Q N 2.216 122.163 119.800 0.245 0.000 2.307 79 Q HA 0.196 4.530 4.340 -0.010 0.000 0.259 79 Q C -2.370 173.741 176.000 0.184 0.000 0.998 79 Q CA -2.608 53.300 55.803 0.176 0.000 0.923 79 Q CB 0.876 29.681 28.738 0.111 0.000 1.196 79 Q HN 0.009 nan 8.270 nan 0.000 0.416 80 P HA 0.010 nan 4.420 nan 0.000 0.271 80 P C -1.015 176.231 177.300 -0.089 0.000 1.220 80 P CA 0.008 63.089 63.100 -0.031 0.000 0.768 80 P CB 0.881 32.457 31.700 -0.206 0.000 0.848 81 V N 5.222 124.967 119.914 -0.282 0.000 2.487 81 V HA 0.314 4.428 4.120 -0.010 0.000 0.298 81 V C 0.103 175.893 176.094 -0.507 0.000 1.028 81 V CA -0.713 61.289 62.300 -0.496 0.000 0.860 81 V CB 2.176 33.399 31.823 -1.000 0.000 0.991 81 V HN 0.477 nan 8.190 nan 0.000 0.427 82 L N 4.999 126.049 121.223 -0.290 0.000 2.294 82 L HA 0.770 5.103 4.340 -0.010 0.000 0.283 82 L C 0.221 176.842 176.870 -0.415 0.000 1.015 82 L CA -0.272 54.374 54.840 -0.323 0.000 0.831 82 L CB 1.230 43.259 42.059 -0.051 0.000 1.217 82 L HN 0.795 nan 8.230 nan 0.000 0.420 83 A N 6.769 129.191 122.820 -0.662 0.000 2.363 83 A HA 0.643 4.956 4.320 -0.010 0.000 0.270 83 A C -0.205 176.932 177.584 -0.746 0.000 1.121 83 A CA -0.507 51.015 52.037 -0.858 0.000 0.800 83 A CB 0.507 18.471 19.000 -1.727 0.000 1.052 83 A HN 0.788 nan 8.150 nan 0.000 0.493 84 I N -1.550 118.708 120.570 -0.520 0.000 3.002 84 I HA 0.807 4.971 4.170 -0.010 0.000 0.310 84 I C 0.003 175.972 176.117 -0.247 0.000 1.087 84 I CA -0.660 60.444 61.300 -0.327 0.000 1.017 84 I CB 2.377 40.232 38.000 -0.242 0.000 1.226 84 I HN 0.388 nan 8.210 nan 0.000 0.443 85 T N -0.149 114.334 114.554 -0.119 0.000 3.147 85 T HA 0.112 4.456 4.350 -0.010 0.000 0.275 85 T C -0.432 174.293 174.700 0.042 0.000 0.879 85 T CA 0.031 62.114 62.100 -0.028 0.000 0.863 85 T CB 0.018 68.921 68.868 0.058 0.000 1.236 85 T HN 0.790 nan 8.240 nan 0.000 0.582 86 D N 2.087 122.495 120.400 0.013 0.000 2.295 86 D HA 0.288 4.921 4.640 -0.010 0.000 0.248 86 D C -1.699 174.589 176.300 -0.019 0.000 1.154 86 D CA -2.223 51.795 54.000 0.031 0.000 0.857 86 D CB 1.992 42.800 40.800 0.014 0.000 1.117 86 D HN 0.011 nan 8.370 nan 0.000 0.468 87 P HA -0.142 nan 4.420 nan 0.000 0.216 87 P C 0.708 177.915 177.300 -0.155 0.000 1.150 87 P CA 0.934 64.012 63.100 -0.037 0.000 0.843 87 P CB 0.356 32.062 31.700 0.010 0.000 0.787 88 D N -1.420 118.913 120.400 -0.113 0.000 2.084 88 D HA -0.154 4.480 4.640 -0.010 0.000 0.194 88 D C 1.892 178.087 176.300 -0.176 0.000 0.990 88 D CA 1.212 55.123 54.000 -0.148 0.000 0.826 88 D CB -0.681 40.075 40.800 -0.074 0.000 0.971 88 D HN 0.124 nan 8.370 nan 0.000 0.453 89 M N 0.047 119.569 119.600 -0.131 0.000 2.159 89 M HA -0.104 4.370 4.480 -0.010 0.000 0.263 89 M C 1.961 178.135 176.300 -0.209 0.000 1.063 89 M CA 1.099 56.315 55.300 -0.140 0.000 1.110 89 M CB 0.076 32.613 32.600 -0.106 0.000 1.374 89 M HN -0.041 nan 8.290 nan 0.000 0.411 90 I N -0.273 120.170 120.570 -0.213 0.000 2.202 90 I HA -0.323 3.841 4.170 -0.010 0.000 0.242 90 I C 2.436 178.369 176.117 -0.307 0.000 1.091 90 I CA 1.350 62.515 61.300 -0.224 0.000 1.368 90 I CB -0.627 37.304 38.000 -0.115 0.000 1.058 90 I HN 0.308 nan 8.210 nan 0.000 0.410 91 K N 0.752 120.831 120.400 -0.535 0.000 2.074 91 K HA -0.210 4.103 4.320 -0.010 0.000 0.209 91 K C 2.058 178.462 176.600 -0.327 0.000 1.048 91 K CA 2.217 58.081 56.287 -0.706 0.000 0.926 91 K CB -0.128 31.799 32.500 -0.955 0.000 0.713 91 K HN 0.310 nan 8.250 nan 0.000 0.444 92 T N 0.739 115.146 114.554 -0.245 0.000 2.720 92 T HA -0.154 4.190 4.350 -0.010 0.000 0.268 92 T C 1.868 176.501 174.700 -0.113 0.000 1.037 92 T CA 1.664 63.685 62.100 -0.131 0.000 1.144 92 T CB -0.400 68.417 68.868 -0.084 0.000 0.864 92 T HN 0.327 nan 8.240 nan 0.000 0.444 93 V N -0.603 119.144 119.914 -0.279 0.000 2.488 93 V HA 0.103 4.216 4.120 -0.010 0.000 0.246 93 V C 2.065 178.006 176.094 -0.255 0.000 1.046 93 V CA 1.125 63.108 62.300 -0.528 0.000 1.053 93 V CB -0.679 30.431 31.823 -1.189 0.000 0.679 93 V HN 0.231 nan 8.190 nan 0.000 0.458 94 L N -0.624 120.487 121.223 -0.187 0.000 2.446 94 L HA 0.287 4.621 4.340 -0.010 0.000 0.219 94 L C 1.959 178.804 176.870 -0.041 0.000 1.116 94 L CA 1.291 56.078 54.840 -0.089 0.000 0.844 94 L CB 0.455 42.499 42.059 -0.025 0.000 0.970 94 L HN 0.318 nan 8.230 nan 0.000 0.457 95 V N -2.527 117.356 119.914 -0.053 0.000 3.102 95 V HA 0.040 4.154 4.120 -0.010 0.000 0.225 95 V C 1.994 178.043 176.094 -0.074 0.000 1.301 95 V CA 0.184 62.458 62.300 -0.044 0.000 1.308 95 V CB 0.133 31.967 31.823 0.018 0.000 1.129 95 V HN 0.109 nan 8.190 nan 0.000 0.502 96 K N 0.636 121.005 120.400 -0.052 0.000 1.980 96 K HA -0.028 4.286 4.320 -0.010 0.000 0.208 96 K C 1.489 178.091 176.600 0.003 0.000 1.043 96 K CA 1.256 57.526 56.287 -0.027 0.000 0.938 96 K CB -0.073 32.413 32.500 -0.023 0.000 0.724 96 K HN 0.257 nan 8.250 nan 0.000 0.438 97 E N 0.874 121.115 120.200 0.069 0.000 2.403 97 E HA -0.027 4.316 4.350 -0.010 0.000 0.187 97 E C 1.397 178.082 176.600 0.141 0.000 1.073 97 E CA -0.038 56.438 56.400 0.126 0.000 0.888 97 E CB -0.577 29.259 29.700 0.227 0.000 1.035 97 E HN 0.275 nan 8.360 nan 0.000 0.471 98 C N 0.285 119.608 119.300 0.039 0.000 2.396 98 C HA -0.247 4.207 4.460 -0.010 0.000 0.281 98 C C 2.191 177.210 174.990 0.050 0.000 1.208 98 C CA 0.986 59.996 59.018 -0.013 0.000 1.754 98 C CB -0.920 26.692 27.740 -0.214 0.000 2.044 98 C HN 0.426 nan 8.230 nan 0.000 0.449 99 Y N 2.230 122.598 120.300 0.113 0.000 2.224 99 Y HA -0.094 4.462 4.550 0.010 0.000 0.289 99 Y C 3.078 179.010 175.900 0.053 0.000 1.146 99 Y CA 1.703 59.874 58.100 0.118 0.000 1.182 99 Y CB -1.231 37.307 38.460 0.130 0.000 0.983 99 Y HN 0.614 nan 8.280 nan 0.000 0.524 100 S N -1.454 114.348 115.700 0.169 0.000 2.395 100 S HA -0.050 4.414 4.470 -0.010 0.000 0.225 100 S C 1.898 176.465 174.600 -0.055 0.000 1.027 100 S CA 1.129 59.364 58.200 0.059 0.000 0.965 100 S CB -0.437 62.786 63.200 0.040 0.000 0.812 100 S HN 0.285 nan 8.310 nan 0.000 0.482 101 V N -1.404 118.418 119.914 -0.152 0.000 3.229 101 V HA 0.496 4.609 4.120 -0.010 0.000 0.239 101 V C -0.776 174.966 176.094 -0.585 0.000 1.390 101 V CA -0.278 61.757 62.300 -0.441 0.000 1.231 101 V CB 0.399 31.811 31.823 -0.685 0.000 1.025 101 V HN 0.425 nan 8.190 nan 0.000 0.461 102 F N 1.454 121.375 119.950 -0.048 0.000 2.532 102 F HA 0.449 4.970 4.527 -0.010 0.000 0.313 102 F C 1.296 177.029 175.800 -0.111 0.000 1.301 102 F CA 0.075 58.025 58.000 -0.084 0.000 1.154 102 F CB 1.045 39.987 39.000 -0.097 0.000 1.335 102 F HN -0.030 nan 8.300 nan 0.000 0.542 103 T N -1.515 113.039 114.554 0.000 0.000 3.031 103 T HA 0.076 4.419 4.350 -0.010 0.000 0.254 103 T C 0.770 175.326 174.700 -0.240 0.000 1.060 103 T CA 0.486 62.530 62.100 -0.094 0.000 1.135 103 T CB 0.016 68.891 68.868 0.013 0.000 0.896 103 T HN 0.138 nan 8.240 nan 0.000 0.472 104 N N 1.470 120.090 118.700 -0.132 0.000 2.384 104 N HA 0.439 5.173 4.740 -0.010 0.000 0.301 104 N C -0.299 175.147 175.510 -0.106 0.000 1.133 104 N CA -0.572 52.391 53.050 -0.145 0.000 0.853 104 N CB 1.754 40.202 38.487 -0.065 0.000 1.241 104 N HN 0.150 nan 8.380 nan 0.000 0.502 105 R N 0.346 120.778 120.500 -0.113 0.000 2.580 105 R HA 0.281 4.614 4.340 -0.010 0.000 0.267 105 R C 0.568 176.851 176.300 -0.029 0.000 1.125 105 R CA -0.589 55.463 56.100 -0.079 0.000 1.188 105 R CB 0.814 31.056 30.300 -0.097 0.000 1.155 105 R HN 0.290 nan 8.270 nan 0.000 0.586 106 R N 1.485 121.972 120.500 -0.022 0.000 2.583 106 R HA -0.006 4.328 4.340 -0.010 0.000 0.274 106 R C -2.002 174.341 176.300 0.071 0.000 0.998 106 R CA -0.813 55.297 56.100 0.018 0.000 1.081 106 R CB -0.092 30.216 30.300 0.013 0.000 0.940 106 R HN 0.375 nan 8.270 nan 0.000 0.413 107 P HA 0.059 nan 4.420 nan 0.000 0.272 107 P C -0.992 176.458 177.300 0.250 0.000 1.223 107 P CA 0.041 63.229 63.100 0.147 0.000 0.784 107 P CB 0.377 32.129 31.700 0.086 0.000 0.923 108 F N -0.490 119.469 119.950 0.014 0.000 2.653 108 F HA 0.743 5.263 4.527 -0.012 0.000 0.327 108 F C -0.548 175.265 175.800 0.022 0.000 1.195 108 F CA -0.958 57.053 58.000 0.019 0.000 0.993 108 F CB 0.815 39.825 39.000 0.017 0.000 1.259 108 F HN 0.415 nan 8.300 nan 0.000 0.478 109 G N 2.697 111.346 108.800 -0.251 0.000 2.667 109 G HA2 0.816 4.769 3.960 -0.010 0.000 0.310 109 G HA3 0.816 4.769 3.960 -0.010 0.000 0.310 109 G C -3.284 171.456 174.900 -0.266 0.000 1.259 109 G CA -2.136 42.767 45.100 -0.329 0.000 1.019 109 G HN 0.514 nan 8.290 nan 0.000 0.496 110 P HA 0.323 nan 4.420 nan 0.000 0.300 110 P C 0.447 177.626 177.300 -0.202 0.000 1.326 110 P CA -0.570 62.427 63.100 -0.172 0.000 0.844 110 P CB 1.783 33.441 31.700 -0.070 0.000 0.992 111 V N -0.664 119.145 119.914 -0.174 0.000 3.556 111 V HA 0.415 4.529 4.120 -0.010 0.000 0.287 111 V C 1.270 177.374 176.094 0.018 0.000 1.422 111 V CA 0.575 62.822 62.300 -0.087 0.000 1.038 111 V CB -0.811 30.908 31.823 -0.174 0.000 0.850 111 V HN 0.772 nan 8.190 nan 0.000 0.437 112 G N 2.694 111.512 108.800 0.031 0.000 2.629 112 G HA2 -0.443 3.511 3.960 -0.010 0.000 0.313 112 G HA3 -0.443 3.511 3.960 -0.010 0.000 0.313 112 G C 0.555 175.524 174.900 0.115 0.000 1.217 112 G CA 1.470 46.636 45.100 0.110 0.000 0.994 112 G HN 1.195 nan 8.290 nan 0.000 0.549 113 F N -0.453 119.528 119.950 0.051 0.000 2.661 113 F HA 0.462 4.982 4.527 -0.011 0.000 0.298 113 F C 2.428 178.238 175.800 0.017 0.000 1.137 113 F CA 1.435 59.453 58.000 0.031 0.000 1.454 113 F CB -0.191 38.826 39.000 0.028 0.000 1.103 113 F HN 0.140 nan 8.300 nan 0.000 0.577 114 M N 2.177 121.344 119.600 -0.721 0.000 2.630 114 M HA -0.072 4.402 4.480 -0.010 0.000 0.254 114 M C 2.106 178.287 176.300 -0.199 0.000 1.092 114 M CA 0.840 55.778 55.300 -0.604 0.000 1.087 114 M CB -1.056 31.130 32.600 -0.691 0.000 1.453 114 M HN 0.497 nan 8.290 nan 0.000 0.509 115 K N -0.798 119.548 120.400 -0.089 0.000 2.442 115 K HA -0.051 4.262 4.320 -0.010 0.000 0.198 115 K C 1.355 177.970 176.600 0.025 0.000 1.044 115 K CA 1.293 57.579 56.287 -0.001 0.000 0.948 115 K CB -0.148 32.362 32.500 0.017 0.000 0.762 115 K HN 0.075 nan 8.250 nan 0.000 0.472 116 S N 0.741 116.443 115.700 0.004 0.000 2.496 116 S HA 0.151 4.614 4.470 -0.010 0.000 0.224 116 S C 0.770 175.379 174.600 0.015 0.000 0.996 116 S CA 0.229 58.446 58.200 0.030 0.000 0.927 116 S CB 0.066 63.300 63.200 0.056 0.000 0.774 116 S HN 0.538 nan 8.310 nan 0.000 0.524 117 A N 1.382 124.186 122.820 -0.026 0.000 2.462 117 A HA 0.333 4.647 4.320 -0.010 0.000 0.243 117 A C 1.256 178.884 177.584 0.074 0.000 1.076 117 A CA -0.236 51.788 52.037 -0.022 0.000 0.773 117 A CB -0.175 18.779 19.000 -0.077 0.000 1.010 117 A HN 0.427 nan 8.150 nan 0.000 0.493 118 I N 1.946 122.579 120.570 0.105 0.000 2.264 118 I HA -0.260 3.903 4.170 -0.010 0.000 0.248 118 I C 2.256 178.542 176.117 0.282 0.000 1.111 118 I CA 2.289 63.723 61.300 0.223 0.000 1.382 118 I CB 0.045 38.177 38.000 0.219 0.000 1.060 118 I HN 0.792 nan 8.210 nan 0.000 0.418 119 S N 0.918 116.723 115.700 0.176 0.000 2.428 119 S HA -0.021 4.443 4.470 -0.010 0.000 0.230 119 S C 1.835 176.493 174.600 0.097 0.000 1.014 119 S CA 0.673 58.942 58.200 0.116 0.000 0.957 119 S CB -0.381 62.864 63.200 0.076 0.000 0.784 119 S HN 0.441 nan 8.310 nan 0.000 0.499 120 I N 2.057 122.712 120.570 0.141 0.000 2.716 120 I HA 0.216 4.380 4.170 -0.010 0.000 0.259 120 I C 1.529 177.734 176.117 0.146 0.000 1.172 120 I CA 0.139 61.550 61.300 0.185 0.000 1.478 120 I CB -1.940 36.190 38.000 0.216 0.000 1.104 120 I HN 0.258 nan 8.210 nan 0.000 0.439 121 A N 1.961 124.883 122.820 0.169 0.000 2.407 121 A HA 0.251 4.564 4.320 -0.010 0.000 0.248 121 A C 0.279 177.982 177.584 0.200 0.000 1.082 121 A CA -0.051 52.104 52.037 0.195 0.000 0.785 121 A CB 0.227 19.375 19.000 0.246 0.000 1.020 121 A HN 0.350 nan 8.150 nan 0.000 0.489 122 E N 0.862 121.169 120.200 0.178 0.000 2.263 122 E HA 0.371 4.715 4.350 -0.010 0.000 0.264 122 E C -0.612 176.111 176.600 0.205 0.000 0.923 122 E CA -0.889 55.592 56.400 0.135 0.000 0.802 122 E CB 1.120 30.867 29.700 0.078 0.000 1.228 122 E HN 0.768 nan 8.360 nan 0.000 0.417 123 D N 0.996 121.508 120.400 0.188 0.000 3.215 123 D HA -0.246 4.388 4.640 -0.010 0.000 0.194 123 D C 1.025 177.483 176.300 0.264 0.000 1.369 123 D CA 1.137 55.259 54.000 0.202 0.000 1.068 123 D CB -0.252 40.614 40.800 0.111 0.000 0.604 123 D HN 0.583 nan 8.370 nan 0.000 0.683 124 E N 1.151 121.437 120.200 0.144 0.000 2.160 124 E HA -0.162 4.181 4.350 -0.010 0.000 0.195 124 E C 1.937 178.572 176.600 0.058 0.000 0.991 124 E CA 1.154 57.599 56.400 0.076 0.000 0.810 124 E CB -0.222 29.495 29.700 0.027 0.000 0.742 124 E HN 0.477 nan 8.360 nan 0.000 0.466 125 E N -0.106 120.150 120.200 0.093 0.000 2.077 125 E HA -0.187 4.156 4.350 -0.010 0.000 0.193 125 E C 1.946 178.604 176.600 0.096 0.000 0.989 125 E CA 0.940 57.387 56.400 0.077 0.000 0.800 125 E CB -0.358 29.395 29.700 0.089 0.000 0.746 125 E HN 0.349 nan 8.360 nan 0.000 0.452 126 W N 2.851 124.166 121.300 0.025 0.000 2.358 126 W HA -0.208 4.444 4.660 -0.013 0.000 0.303 126 W C 2.307 178.846 176.519 0.034 0.000 1.208 126 W CA 1.825 59.192 57.345 0.037 0.000 1.274 126 W CB -0.104 29.388 29.460 0.052 0.000 1.138 126 W HN -0.109 nan 8.180 nan 0.000 0.515 127 K N 0.655 120.896 120.400 -0.266 0.000 2.020 127 K HA -0.295 4.018 4.320 -0.010 0.000 0.212 127 K C 2.454 178.755 176.600 -0.498 0.000 1.050 127 K CA 2.278 58.197 56.287 -0.613 0.000 0.929 127 K CB -0.580 31.767 32.500 -0.254 0.000 0.714 127 K HN 0.179 nan 8.250 nan 0.000 0.443 128 R N 0.615 120.957 120.500 -0.263 0.000 2.094 128 R HA -0.166 4.168 4.340 -0.010 0.000 0.239 128 R C 2.305 178.490 176.300 -0.192 0.000 1.137 128 R CA 1.955 57.946 56.100 -0.182 0.000 0.943 128 R CB -0.455 29.789 30.300 -0.094 0.000 0.850 128 R HN 0.277 nan 8.270 nan 0.000 0.433 129 L N 0.206 121.312 121.223 -0.196 0.000 2.131 129 L HA -0.135 4.199 4.340 -0.010 0.000 0.210 129 L C 2.834 179.589 176.870 -0.193 0.000 1.092 129 L CA 1.334 56.090 54.840 -0.140 0.000 0.759 129 L CB -0.318 41.705 42.059 -0.059 0.000 0.903 129 L HN 0.213 nan 8.230 nan 0.000 0.435 130 R N -0.523 119.716 120.500 -0.435 0.000 2.075 130 R HA -0.115 4.218 4.340 -0.010 0.000 0.232 130 R C 2.496 178.663 176.300 -0.222 0.000 1.126 130 R CA 1.660 57.519 56.100 -0.401 0.000 0.963 130 R CB -0.485 29.306 30.300 -0.849 0.000 0.858 130 R HN 0.078 nan 8.270 nan 0.000 0.435 131 S N -0.210 115.346 115.700 -0.241 0.000 2.383 131 S HA 0.012 4.476 4.470 -0.010 0.000 0.227 131 S C 1.588 176.151 174.600 -0.063 0.000 1.026 131 S CA 1.008 59.128 58.200 -0.133 0.000 0.981 131 S CB -0.151 62.965 63.200 -0.140 0.000 0.818 131 S HN 0.363 nan 8.310 nan 0.000 0.472 132 L N 0.579 121.766 121.223 -0.061 0.000 2.551 132 L HA 0.102 4.436 4.340 -0.010 0.000 0.228 132 L C 1.456 178.345 176.870 0.032 0.000 1.153 132 L CA 0.576 55.407 54.840 -0.015 0.000 0.851 132 L CB -0.126 41.922 42.059 -0.019 0.000 0.959 132 L HN 0.324 nan 8.230 nan 0.000 0.451 133 L N -2.633 118.624 121.223 0.057 0.000 2.781 133 L HA 0.108 4.441 4.340 -0.010 0.000 0.245 133 L C 2.294 179.313 176.870 0.248 0.000 1.118 133 L CA -0.038 54.904 54.840 0.170 0.000 0.918 133 L CB 0.335 42.527 42.059 0.222 0.000 1.246 133 L HN 0.029 nan 8.230 nan 0.000 0.526 134 S N 1.410 117.194 115.700 0.140 0.000 2.359 134 S HA -0.130 4.334 4.470 -0.010 0.000 0.223 134 S C -0.675 174.023 174.600 0.163 0.000 1.039 134 S CA 1.598 59.889 58.200 0.151 0.000 1.042 134 S CB -1.230 62.012 63.200 0.071 0.000 0.915 134 S HN 0.267 nan 8.310 nan 0.000 0.439 135 P HA -0.032 nan 4.420 nan 0.000 0.220 135 P C 0.907 178.241 177.300 0.056 0.000 1.144 135 P CA 1.152 64.291 63.100 0.066 0.000 0.800 135 P CB -0.321 31.402 31.700 0.039 0.000 0.772 136 T N -2.508 112.083 114.554 0.061 0.000 3.113 136 T HA 0.092 4.435 4.350 -0.010 0.000 0.256 136 T C 0.609 175.154 174.700 -0.259 0.000 1.131 136 T CA 0.773 62.826 62.100 -0.079 0.000 1.074 136 T CB -0.467 68.331 68.868 -0.116 0.000 0.944 136 T HN 0.091 nan 8.240 nan 0.000 0.516 137 F N 1.266 121.259 119.950 0.072 0.000 2.729 137 F HA 0.208 4.728 4.527 -0.012 0.000 0.315 137 F C 1.327 177.176 175.800 0.080 0.000 1.102 137 F CA -0.803 57.243 58.000 0.077 0.000 1.204 137 F CB 0.015 39.002 39.000 -0.022 0.000 1.052 137 F HN -0.017 nan 8.300 nan 0.000 0.551 138 T N -0.096 114.567 114.554 0.183 0.000 2.946 138 T HA 0.153 4.496 4.350 -0.010 0.000 0.311 138 T C 0.635 175.403 174.700 0.114 0.000 1.063 138 T CA -0.515 61.659 62.100 0.124 0.000 1.139 138 T CB 0.808 69.719 68.868 0.071 0.000 0.994 138 T HN 0.225 nan 8.240 nan 0.000 0.547 139 S N 2.280 118.049 115.700 0.116 0.000 2.533 139 S HA 0.530 4.994 4.470 -0.010 0.000 0.282 139 S C 1.395 175.991 174.600 -0.006 0.000 1.304 139 S CA -0.270 57.995 58.200 0.108 0.000 1.063 139 S CB 0.287 63.596 63.200 0.183 0.000 0.881 139 S HN 1.950 nan 8.310 nan 0.000 0.493 140 G N 3.428 112.144 108.800 -0.140 0.000 2.981 140 G HA2 -0.247 3.707 3.960 -0.010 0.000 0.198 140 G HA3 -0.247 3.707 3.960 -0.010 0.000 0.198 140 G C 0.778 175.596 174.900 -0.137 0.000 1.806 140 G CA 0.065 45.067 45.100 -0.164 0.000 1.374 140 G HN 0.633 nan 8.290 nan 0.000 0.555 141 K N 0.441 120.799 120.400 -0.069 0.000 2.152 141 K HA 0.164 4.478 4.320 -0.010 0.000 0.206 141 K C 2.411 178.968 176.600 -0.071 0.000 1.048 141 K CA 1.753 58.002 56.287 -0.064 0.000 0.933 141 K CB -0.324 32.155 32.500 -0.036 0.000 0.721 141 K HN 0.428 nan 8.250 nan 0.000 0.447 142 L N 0.834 122.040 121.223 -0.028 0.000 2.109 142 L HA -0.069 4.264 4.340 -0.010 0.000 0.207 142 L C 1.948 178.778 176.870 -0.067 0.000 1.086 142 L CA 1.753 56.615 54.840 0.036 0.000 0.760 142 L CB -0.343 41.831 42.059 0.191 0.000 0.910 142 L HN 0.022 nan 8.230 nan 0.000 0.437 143 K N -0.297 119.905 120.400 -0.330 0.000 2.097 143 K HA -0.242 4.072 4.320 -0.010 0.000 0.206 143 K C 1.942 178.412 176.600 -0.216 0.000 1.049 143 K CA 1.625 57.587 56.287 -0.542 0.000 0.933 143 K CB -0.097 31.888 32.500 -0.857 0.000 0.717 143 K HN 0.355 nan 8.250 nan 0.000 0.442 144 E N -0.393 119.709 120.200 -0.164 0.000 2.515 144 E HA -0.070 4.274 4.350 -0.010 0.000 0.201 144 E C 1.283 177.835 176.600 -0.080 0.000 1.071 144 E CA 0.747 57.084 56.400 -0.106 0.000 0.880 144 E CB 0.182 29.824 29.700 -0.097 0.000 0.828 144 E HN 0.342 nan 8.360 nan 0.000 0.540 145 M N -1.989 117.571 119.600 -0.066 0.000 2.393 145 M HA 0.027 4.501 4.480 -0.010 0.000 0.270 145 M C 1.588 177.891 176.300 0.005 0.000 1.127 145 M CA 0.010 55.282 55.300 -0.048 0.000 1.104 145 M CB 0.789 33.345 32.600 -0.074 0.000 1.523 145 M HN -0.017 nan 8.290 nan 0.000 0.546 146 V N 1.958 121.892 119.914 0.033 0.000 2.317 146 V HA -0.234 3.880 4.120 -0.010 0.000 0.251 146 V C -0.812 175.310 176.094 0.047 0.000 1.065 146 V CA 2.279 64.616 62.300 0.063 0.000 1.049 146 V CB -1.692 30.205 31.823 0.124 0.000 0.651 146 V HN 0.264 nan 8.190 nan 0.000 0.450 147 P HA -0.157 nan 4.420 nan 0.000 0.214 147 P C 1.836 179.144 177.300 0.013 0.000 1.163 147 P CA 1.589 64.697 63.100 0.014 0.000 0.889 147 P CB -0.159 31.540 31.700 -0.003 0.000 0.790 148 I N -0.981 119.596 120.570 0.012 0.000 2.113 148 I HA -0.247 3.917 4.170 -0.010 0.000 0.242 148 I C 2.352 178.527 176.117 0.096 0.000 1.064 148 I CA 1.966 63.285 61.300 0.031 0.000 1.320 148 I CB -1.734 36.286 38.000 0.033 0.000 1.028 148 I HN -0.031 nan 8.210 nan 0.000 0.406 149 I N 1.206 121.843 120.570 0.112 0.000 2.454 149 I HA -0.196 3.967 4.170 -0.010 0.000 0.254 149 I C 2.720 178.940 176.117 0.172 0.000 1.156 149 I CA 1.117 62.511 61.300 0.156 0.000 1.433 149 I CB -0.409 37.626 38.000 0.059 0.000 1.082 149 I HN 0.159 nan 8.210 nan 0.000 0.432 150 A N -0.117 122.764 122.820 0.102 0.000 1.970 150 A HA -0.189 4.125 4.320 -0.010 0.000 0.216 150 A C 2.223 179.846 177.584 0.066 0.000 1.170 150 A CA 1.039 53.133 52.037 0.095 0.000 0.645 150 A CB -0.381 18.654 19.000 0.059 0.000 0.816 150 A HN 0.321 nan 8.150 nan 0.000 0.447 151 Q N -0.877 118.907 119.800 -0.027 0.000 2.062 151 Q HA -0.230 4.104 4.340 -0.010 0.000 0.209 151 Q C 1.543 177.466 176.000 -0.128 0.000 0.996 151 Q CA 2.417 58.122 55.803 -0.162 0.000 0.859 151 Q CB -0.521 27.979 28.738 -0.397 0.000 0.920 151 Q HN 0.778 nan 8.270 nan 0.000 0.415 152 Y N -1.034 119.329 120.300 0.105 0.000 2.574 152 Y HA 0.022 4.566 4.550 -0.011 0.000 0.294 152 Y C 2.049 178.144 175.900 0.325 0.000 1.142 152 Y CA 0.853 59.045 58.100 0.154 0.000 1.314 152 Y CB -0.618 37.858 38.460 0.027 0.000 0.991 152 Y HN 0.222 nan 8.280 nan 0.000 0.555 153 G N 0.019 109.065 108.800 0.411 0.000 2.404 153 G HA2 -0.226 3.727 3.960 -0.010 0.000 0.215 153 G HA3 -0.226 3.727 3.960 -0.010 0.000 0.215 153 G C 1.348 176.381 174.900 0.221 0.000 1.174 153 G CA 1.182 46.477 45.100 0.325 0.000 0.780 153 G HN 0.267 nan 8.290 nan 0.000 0.537 154 D N 0.617 121.112 120.400 0.159 0.000 2.092 154 D HA -0.119 4.515 4.640 -0.010 0.000 0.193 154 D C 2.797 179.184 176.300 0.145 0.000 0.994 154 D CA 1.152 55.224 54.000 0.120 0.000 0.828 154 D CB -0.782 40.057 40.800 0.065 0.000 0.963 154 D HN 0.208 nan 8.370 nan 0.000 0.450 155 V N 1.288 121.300 119.914 0.164 0.000 2.453 155 V HA -0.227 3.887 4.120 -0.010 0.000 0.252 155 V C 2.449 178.671 176.094 0.214 0.000 1.068 155 V CA 1.263 63.673 62.300 0.184 0.000 1.070 155 V CB -0.586 31.381 31.823 0.240 0.000 0.664 155 V HN 0.127 nan 8.190 nan 0.000 0.461 156 L N 1.177 122.560 121.223 0.267 0.000 2.095 156 L HA -0.016 4.317 4.340 -0.010 0.000 0.204 156 L C 2.468 179.441 176.870 0.172 0.000 1.080 156 L CA 2.205 57.189 54.840 0.239 0.000 0.759 156 L CB -0.523 41.694 42.059 0.264 0.000 0.914 156 L HN 0.250 nan 8.230 nan 0.000 0.439 157 V N -2.101 117.938 119.914 0.208 0.000 2.626 157 V HA -0.143 3.971 4.120 -0.010 0.000 0.252 157 V C 2.565 178.816 176.094 0.263 0.000 1.067 157 V CA 1.592 64.073 62.300 0.302 0.000 1.081 157 V CB -0.890 31.140 31.823 0.346 0.000 0.686 157 V HN 0.490 nan 8.190 nan 0.000 0.468 158 R N 0.768 121.373 120.500 0.175 0.000 2.062 158 R HA -0.061 4.272 4.340 -0.010 0.000 0.231 158 R C 2.405 178.759 176.300 0.091 0.000 1.136 158 R CA 1.951 58.129 56.100 0.131 0.000 0.948 158 R CB -0.485 29.877 30.300 0.103 0.000 0.845 158 R HN 0.558 nan 8.270 nan 0.000 0.430 159 N N 0.891 119.636 118.700 0.075 0.000 2.120 159 N HA -0.176 4.557 4.740 -0.010 0.000 0.188 159 N C 1.662 177.154 175.510 -0.030 0.000 1.024 159 N CA 0.926 53.995 53.050 0.031 0.000 0.852 159 N CB -0.402 38.111 38.487 0.044 0.000 1.003 159 N HN 0.065 nan 8.380 nan 0.000 0.424 160 L N 1.532 122.717 121.223 -0.063 0.000 2.017 160 L HA -0.054 4.280 4.340 -0.010 0.000 0.208 160 L C 2.353 179.050 176.870 -0.288 0.000 1.073 160 L CA 1.564 56.262 54.840 -0.236 0.000 0.745 160 L CB -0.530 41.326 42.059 -0.338 0.000 0.894 160 L HN 0.082 nan 8.230 nan 0.000 0.432 161 R N -0.861 119.612 120.500 -0.045 0.000 2.096 161 R HA -0.199 4.135 4.340 -0.010 0.000 0.235 161 R C 2.513 178.842 176.300 0.049 0.000 1.127 161 R CA 1.537 57.727 56.100 0.149 0.000 0.968 161 R CB -0.181 30.327 30.300 0.347 0.000 0.861 161 R HN 0.323 nan 8.270 nan 0.000 0.440 162 R N 0.373 120.886 120.500 0.022 0.000 2.081 162 R HA -0.117 4.216 4.340 -0.010 0.000 0.235 162 R C 1.706 177.992 176.300 -0.023 0.000 1.131 162 R CA 1.689 57.793 56.100 0.008 0.000 0.960 162 R CB 0.056 30.362 30.300 0.011 0.000 0.856 162 R HN 0.212 nan 8.270 nan 0.000 0.436 163 E N -0.034 120.130 120.200 -0.060 0.000 2.208 163 E HA -0.106 4.238 4.350 -0.010 0.000 0.193 163 E C 1.768 178.316 176.600 -0.087 0.000 0.988 163 E CA 1.022 57.376 56.400 -0.078 0.000 0.828 163 E CB -0.035 29.599 29.700 -0.109 0.000 0.763 163 E HN 0.458 nan 8.360 nan 0.000 0.478 164 A N 1.834 124.591 122.820 -0.105 0.000 1.929 164 A HA -0.155 4.158 4.320 -0.010 0.000 0.216 164 A C 2.000 179.569 177.584 -0.026 0.000 1.176 164 A CA 0.897 52.882 52.037 -0.086 0.000 0.628 164 A CB -0.177 18.767 19.000 -0.094 0.000 0.816 164 A HN 0.072 nan 8.150 nan 0.000 0.444 165 E N 0.272 120.470 120.200 -0.003 0.000 2.065 165 E HA -0.258 4.086 4.350 -0.010 0.000 0.201 165 E C 2.229 178.824 176.600 -0.008 0.000 1.016 165 E CA 2.110 58.513 56.400 0.005 0.000 0.818 165 E CB -1.353 28.353 29.700 0.011 0.000 0.749 165 E HN 0.809 nan 8.360 nan 0.000 0.453 166 T N -1.878 112.666 114.554 -0.017 0.000 2.802 166 T HA -0.170 4.174 4.350 -0.010 0.000 0.269 166 T C 1.726 176.414 174.700 -0.020 0.000 1.062 166 T CA 2.404 64.493 62.100 -0.019 0.000 1.133 166 T CB -0.473 68.380 68.868 -0.024 0.000 0.852 166 T HN 0.457 nan 8.240 nan 0.000 0.485 167 G N 0.310 109.095 108.800 -0.025 0.000 2.217 167 G HA2 -0.017 3.937 3.960 -0.010 0.000 0.246 167 G HA3 -0.017 3.937 3.960 -0.010 0.000 0.246 167 G C 0.309 175.191 174.900 -0.029 0.000 0.990 167 G CA 0.734 45.819 45.100 -0.024 0.000 0.627 167 G HN 1.144 nan 8.290 nan 0.000 0.522 168 K N 1.571 121.951 120.400 -0.033 0.000 2.098 168 K HA 0.793 5.107 4.320 -0.010 0.000 0.257 168 K C -1.559 175.015 176.600 -0.044 0.000 0.999 168 K CA -0.916 55.351 56.287 -0.033 0.000 0.924 168 K CB -0.127 32.356 32.500 -0.029 0.000 1.028 168 K HN 0.317 nan 8.250 nan 0.000 0.466 169 P HA 0.211 nan 4.420 nan 0.000 0.269 169 P C -0.723 176.547 177.300 -0.050 0.000 1.209 169 P CA -0.320 62.756 63.100 -0.040 0.000 0.776 169 P CB 0.677 32.362 31.700 -0.024 0.000 0.876 170 V N 2.616 122.494 119.914 -0.060 0.000 2.472 170 V HA 0.207 4.321 4.120 -0.010 0.000 0.290 170 V C 0.720 176.769 176.094 -0.075 0.000 1.037 170 V CA -0.239 62.012 62.300 -0.082 0.000 0.908 170 V CB 1.304 33.054 31.823 -0.122 0.000 0.985 170 V HN 0.519 nan 8.190 nan 0.000 0.454 171 T N 6.326 120.828 114.554 -0.086 0.000 2.782 171 T HA 0.309 4.652 4.350 -0.010 0.000 0.298 171 T C 1.336 175.948 174.700 -0.145 0.000 0.944 171 T CA -0.177 61.869 62.100 -0.090 0.000 1.001 171 T CB 0.289 69.115 68.868 -0.070 0.000 0.932 171 T HN 0.452 nan 8.240 nan 0.000 0.524 172 L N 2.967 124.082 121.223 -0.179 0.000 2.275 172 L HA -0.091 4.242 4.340 -0.010 0.000 0.215 172 L C 2.570 179.222 176.870 -0.363 0.000 1.119 172 L CA 1.119 55.732 54.840 -0.378 0.000 0.790 172 L CB -0.463 41.385 42.059 -0.352 0.000 0.919 172 L HN 0.624 nan 8.230 nan 0.000 0.443 173 K N -0.628 119.687 120.400 -0.141 0.000 2.365 173 K HA -0.121 4.192 4.320 -0.010 0.000 0.199 173 K C 1.058 177.645 176.600 -0.021 0.000 1.045 173 K CA 1.201 57.465 56.287 -0.038 0.000 0.962 173 K CB -0.112 32.369 32.500 -0.031 0.000 0.759 173 K HN 0.124 nan 8.250 nan 0.000 0.469 174 D N 1.670 122.027 120.400 -0.071 0.000 2.092 174 D HA -0.175 4.459 4.640 -0.010 0.000 0.193 174 D C 2.084 178.369 176.300 -0.024 0.000 0.994 174 D CA 2.015 55.991 54.000 -0.040 0.000 0.828 174 D CB -0.230 40.533 40.800 -0.062 0.000 0.963 174 D HN 0.281 nan 8.370 nan 0.000 0.450 175 V N -1.793 118.048 119.914 -0.122 0.000 2.446 175 V HA -0.055 4.058 4.120 -0.010 0.000 0.244 175 V C 2.057 178.214 176.094 0.105 0.000 1.039 175 V CA 0.880 63.136 62.300 -0.074 0.000 1.045 175 V CB -0.918 30.781 31.823 -0.208 0.000 0.681 175 V HN -0.080 nan 8.190 nan 0.000 0.459 176 F N 2.780 122.769 119.950 0.064 0.000 2.186 176 F HA 0.236 4.757 4.527 -0.010 0.000 0.299 176 F C 2.645 178.540 175.800 0.158 0.000 1.090 176 F CA 0.764 58.820 58.000 0.094 0.000 1.307 176 F CB -1.619 37.383 39.000 0.002 0.000 1.019 176 F HN 0.269 nan 8.300 nan 0.000 0.489 177 G N 0.068 109.047 108.800 0.298 0.000 2.545 177 G HA2 -0.266 3.688 3.960 -0.010 0.000 0.217 177 G HA3 -0.266 3.688 3.960 -0.010 0.000 0.217 177 G C 1.983 177.093 174.900 0.351 0.000 1.218 177 G CA 1.492 46.782 45.100 0.317 0.000 0.787 177 G HN 0.452 nan 8.290 nan 0.000 0.571 178 A N -0.064 122.898 122.820 0.237 0.000 1.892 178 A HA -0.137 4.176 4.320 -0.010 0.000 0.218 178 A C 2.265 179.968 177.584 0.199 0.000 1.188 178 A CA 2.037 54.181 52.037 0.179 0.000 0.631 178 A CB -0.865 18.219 19.000 0.140 0.000 0.822 178 A HN 0.580 nan 8.150 nan 0.000 0.447 179 Y N 0.624 121.020 120.300 0.160 0.000 2.128 179 Y HA -0.206 4.338 4.550 -0.010 0.000 0.284 179 Y C 2.950 178.921 175.900 0.118 0.000 1.154 179 Y CA 2.083 60.273 58.100 0.151 0.000 1.149 179 Y CB -0.530 38.062 38.460 0.221 0.000 0.976 179 Y HN 0.318 nan 8.280 nan 0.000 0.505 180 S N -0.299 115.551 115.700 0.249 0.000 2.356 180 S HA -0.258 4.205 4.470 -0.010 0.000 0.223 180 S C 2.123 176.832 174.600 0.183 0.000 1.032 180 S CA 1.550 59.865 58.200 0.191 0.000 1.005 180 S CB -0.563 62.803 63.200 0.277 0.000 0.867 180 S HN 0.616 nan 8.310 nan 0.000 0.449 181 M N 1.971 121.718 119.600 0.245 0.000 2.073 181 M HA -0.130 4.344 4.480 -0.010 0.000 0.258 181 M C 1.385 177.641 176.300 -0.073 0.000 1.070 181 M CA 2.226 57.549 55.300 0.038 0.000 1.103 181 M CB -0.735 31.821 32.600 -0.075 0.000 1.321 181 M HN 0.215 nan 8.290 nan 0.000 0.405 182 D N -0.636 119.647 120.400 -0.195 0.000 2.097 182 D HA -0.143 4.491 4.640 -0.010 0.000 0.195 182 D C 2.168 178.057 176.300 -0.685 0.000 0.989 182 D CA 1.725 55.438 54.000 -0.478 0.000 0.827 182 D CB -0.675 39.734 40.800 -0.651 0.000 0.966 182 D HN 0.312 nan 8.370 nan 0.000 0.456 183 V N 1.339 120.886 119.914 -0.612 0.000 2.295 183 V HA -0.199 3.914 4.120 -0.010 0.000 0.246 183 V C 2.411 178.501 176.094 -0.007 0.000 1.049 183 V CA 0.954 63.038 62.300 -0.360 0.000 1.024 183 V CB -0.184 31.434 31.823 -0.342 0.000 0.648 183 V HN 0.174 nan 8.190 nan 0.000 0.447 184 I N 0.980 121.595 120.570 0.075 0.000 2.252 184 I HA -0.164 3.999 4.170 -0.010 0.000 0.245 184 I C 2.763 179.003 176.117 0.205 0.000 1.102 184 I CA 2.482 63.909 61.300 0.210 0.000 1.385 184 I CB -1.042 37.109 38.000 0.253 0.000 1.064 184 I HN 0.589 nan 8.210 nan 0.000 0.414 185 T N -2.483 112.166 114.554 0.158 0.000 2.737 185 T HA -0.165 4.179 4.350 -0.010 0.000 0.265 185 T C 2.211 177.025 174.700 0.191 0.000 1.038 185 T CA 1.693 63.956 62.100 0.272 0.000 1.144 185 T CB -0.854 68.155 68.868 0.236 0.000 0.866 185 T HN 0.239 nan 8.240 nan 0.000 0.434 186 S N 1.764 117.498 115.700 0.056 0.000 2.369 186 S HA -0.205 4.258 4.470 -0.010 0.000 0.225 186 S C 2.206 176.856 174.600 0.084 0.000 1.043 186 S CA 2.426 60.669 58.200 0.072 0.000 1.074 186 S CB -1.364 61.910 63.200 0.124 0.000 0.962 186 S HN 0.769 nan 8.310 nan 0.000 0.433 187 T N 0.417 115.022 114.554 0.085 0.000 3.007 187 T HA 0.050 4.394 4.350 -0.010 0.000 0.270 187 T C 1.801 176.551 174.700 0.084 0.000 1.107 187 T CA 1.302 63.407 62.100 0.007 0.000 1.118 187 T CB -0.220 68.610 68.868 -0.065 0.000 0.889 187 T HN 0.422 nan 8.240 nan 0.000 0.506 188 S N -0.070 115.706 115.700 0.127 0.000 2.514 188 S HA 0.325 4.789 4.470 -0.010 0.000 0.223 188 S C 0.895 175.291 174.600 -0.340 0.000 1.046 188 S CA -0.203 57.987 58.200 -0.016 0.000 0.914 188 S CB 0.044 63.221 63.200 -0.040 0.000 0.807 188 S HN 0.437 nan 8.310 nan 0.000 0.497 189 F N 0.913 120.907 119.950 0.073 0.000 2.706 189 F HA 0.415 4.936 4.527 -0.009 0.000 0.313 189 F C 1.853 177.601 175.800 -0.088 0.000 1.096 189 F CA 0.231 58.231 58.000 0.001 0.000 1.219 189 F CB 0.527 39.528 39.000 0.001 0.000 1.051 189 F HN 0.307 nan 8.300 nan 0.000 0.568 190 G N 0.254 109.090 108.800 0.060 0.000 2.640 190 G HA2 -0.325 3.629 3.960 -0.010 0.000 0.226 190 G HA3 -0.325 3.629 3.960 -0.010 0.000 0.226 190 G C 0.292 175.174 174.900 -0.030 0.000 1.222 190 G CA -0.024 45.080 45.100 0.007 0.000 0.729 190 G HN 0.101 nan 8.290 nan 0.000 0.516 191 V N 1.213 121.051 119.914 -0.126 0.000 2.752 191 V HA 0.259 4.373 4.120 -0.010 0.000 0.306 191 V C 0.646 176.703 176.094 -0.062 0.000 1.099 191 V CA 1.196 63.380 62.300 -0.192 0.000 1.240 191 V CB 0.906 32.400 31.823 -0.548 0.000 0.887 191 V HN 0.565 nan 8.190 nan 0.000 0.499 192 N N 3.634 122.340 118.700 0.009 0.000 2.706 192 N HA 0.544 5.278 4.740 -0.010 0.000 0.240 192 N C -0.644 174.967 175.510 0.168 0.000 1.039 192 N CA -0.514 52.620 53.050 0.140 0.000 0.888 192 N CB 0.606 39.145 38.487 0.088 0.000 1.128 192 N HN 0.741 nan 8.380 nan 0.000 0.512 193 I N -1.859 118.848 120.570 0.227 0.000 2.525 193 I HA 0.537 4.701 4.170 -0.010 0.000 0.301 193 I C -0.039 176.232 176.117 0.256 0.000 0.992 193 I CA -0.580 60.824 61.300 0.174 0.000 1.162 193 I CB 2.012 40.076 38.000 0.106 0.000 1.332 193 I HN 0.191 nan 8.210 nan 0.000 0.458 194 D N 3.460 123.966 120.400 0.177 0.000 2.559 194 D HA 0.099 4.733 4.640 -0.010 0.000 0.234 194 D C 0.583 176.959 176.300 0.126 0.000 1.226 194 D CA 0.067 54.173 54.000 0.176 0.000 0.830 194 D CB 0.477 41.351 40.800 0.123 0.000 1.028 194 D HN 0.773 nan 8.370 nan 0.000 0.492 199 P HA -0.054 nan 4.420 nan 0.000 0.227 199 P C -0.445 176.879 177.300 0.040 0.000 1.036 199 P CA 0.920 64.045 63.100 0.043 0.000 1.080 199 P CB -0.818 30.915 31.700 0.054 0.000 1.046 200 Q N 0.932 120.746 119.800 0.023 0.000 2.324 200 Q HA 0.303 4.637 4.340 -0.010 0.000 0.373 200 Q C -0.756 175.240 176.000 -0.007 0.000 0.909 200 Q CA -0.441 55.367 55.803 0.008 0.000 1.135 200 Q CB 0.053 28.791 28.738 0.001 0.000 1.313 200 Q HN 0.167 nan 8.270 nan 0.000 0.417 201 D N -1.876 118.525 120.400 0.002 0.000 2.704 201 D HA 0.111 4.744 4.640 -0.010 0.000 0.291 201 D C -2.098 174.201 176.300 -0.002 0.000 1.610 201 D CA -0.426 53.565 54.000 -0.015 0.000 0.807 201 D CB 0.062 40.853 40.800 -0.014 0.000 1.233 201 D HN 0.262 nan 8.370 nan 0.000 0.445 202 P HA 0.266 nan 4.420 nan 0.000 0.187 202 P C 0.975 178.332 177.300 0.096 0.000 1.106 202 P CA -0.179 62.972 63.100 0.085 0.000 0.793 202 P CB 0.130 31.909 31.700 0.132 0.000 0.787 203 F N 0.397 120.367 119.950 0.034 0.000 2.367 203 F HA -0.046 4.475 4.527 -0.011 0.000 0.298 203 F C 1.904 177.655 175.800 -0.083 0.000 1.094 203 F CA 0.681 58.715 58.000 0.056 0.000 1.409 203 F CB -0.398 38.669 39.000 0.110 0.000 1.064 203 F HN -0.332 nan 8.300 nan 0.000 0.528 204 V N 0.588 120.549 119.914 0.078 0.000 2.324 204 V HA -0.330 3.784 4.120 -0.010 0.000 0.250 204 V C 2.185 178.166 176.094 -0.187 0.000 1.060 204 V CA 2.364 64.646 62.300 -0.031 0.000 1.042 204 V CB -0.709 31.115 31.823 0.001 0.000 0.650 204 V HN 0.369 nan 8.190 nan 0.000 0.450 205 E N -0.180 119.890 120.200 -0.216 0.000 2.150 205 E HA -0.162 4.182 4.350 -0.010 0.000 0.193 205 E C 2.108 178.503 176.600 -0.341 0.000 0.985 205 E CA 0.925 57.180 56.400 -0.242 0.000 0.814 205 E CB -0.203 29.376 29.700 -0.202 0.000 0.752 205 E HN 0.654 nan 8.360 nan 0.000 0.466 206 N N 0.218 118.599 118.700 -0.530 0.000 2.188 206 N HA -0.090 4.644 4.740 -0.010 0.000 0.184 206 N C 1.775 177.012 175.510 -0.456 0.000 1.018 206 N CA 1.385 54.080 53.050 -0.593 0.000 0.858 206 N CB 0.021 37.901 38.487 -1.012 0.000 0.989 206 N HN 0.114 nan 8.380 nan 0.000 0.426 207 T N 1.519 115.781 114.554 -0.487 0.000 2.746 207 T HA -0.075 4.269 4.350 -0.010 0.000 0.267 207 T C 1.859 176.357 174.700 -0.336 0.000 1.039 207 T CA 0.968 62.837 62.100 -0.384 0.000 1.142 207 T CB -0.061 68.624 68.868 -0.305 0.000 0.866 207 T HN 0.227 nan 8.240 nan 0.000 0.444 208 K N 0.814 121.038 120.400 -0.293 0.000 2.103 208 K HA -0.086 4.228 4.320 -0.010 0.000 0.207 208 K C 2.394 178.865 176.600 -0.215 0.000 1.048 208 K CA 1.189 57.329 56.287 -0.244 0.000 0.930 208 K CB -0.114 32.277 32.500 -0.183 0.000 0.716 208 K HN 0.210 nan 8.250 nan 0.000 0.444 209 K N 0.617 120.891 120.400 -0.210 0.000 2.228 209 K HA -0.067 4.246 4.320 -0.010 0.000 0.202 209 K C 1.952 178.463 176.600 -0.148 0.000 1.051 209 K CA 0.290 56.482 56.287 -0.159 0.000 0.960 209 K CB 0.103 32.513 32.500 -0.151 0.000 0.743 209 K HN -0.028 nan 8.250 nan 0.000 0.458 210 L N 0.774 121.886 121.223 -0.185 0.000 2.072 210 L HA -0.046 4.287 4.340 -0.010 0.000 0.205 210 L C 1.616 178.312 176.870 -0.290 0.000 1.079 210 L CA 1.491 56.255 54.840 -0.126 0.000 0.752 210 L CB -0.165 41.819 42.059 -0.125 0.000 0.906 210 L HN 0.131 nan 8.230 nan 0.000 0.436 211 L N -0.837 120.130 121.223 -0.427 0.000 2.072 211 L HA -0.075 4.259 4.340 -0.010 0.000 0.205 211 L C 0.987 177.609 176.870 -0.413 0.000 1.079 211 L CA 0.654 55.199 54.840 -0.491 0.000 0.752 211 L CB -0.182 41.663 42.059 -0.357 0.000 0.906 211 L HN 0.080 nan 8.230 nan 0.000 0.436 212 R N -0.267 120.041 120.500 -0.320 0.000 2.246 212 R HA 0.338 4.672 4.340 -0.010 0.000 0.332 212 R C -0.669 175.507 176.300 -0.206 0.000 0.974 212 R CA -0.365 55.606 56.100 -0.214 0.000 0.837 212 R CB 0.387 30.645 30.300 -0.070 0.000 1.145 212 R HN -0.176 nan 8.270 nan 0.000 0.467 220 F N 1.282 121.391 119.950 0.266 0.000 2.206 220 F HA -0.015 4.505 4.527 -0.011 0.000 0.298 220 F C 2.115 177.922 175.800 0.012 0.000 1.090 220 F CA 1.549 59.621 58.000 0.121 0.000 1.323 220 F CB -0.732 38.362 39.000 0.158 0.000 1.028 220 F HN 0.143 nan 8.300 nan 0.000 0.492 221 L N -0.347 120.996 121.223 0.200 0.000 1.990 221 L HA -0.237 4.096 4.340 -0.010 0.000 0.213 221 L C 2.438 179.260 176.870 -0.080 0.000 1.072 221 L CA 1.879 56.765 54.840 0.076 0.000 0.755 221 L CB -1.231 40.874 42.059 0.076 0.000 0.889 221 L HN -0.006 nan 8.230 nan 0.000 0.432 222 S N -0.654 114.972 115.700 -0.124 0.000 2.370 222 S HA -0.165 4.299 4.470 -0.010 0.000 0.226 222 S C 1.905 176.278 174.600 -0.377 0.000 1.033 222 S CA 1.538 59.584 58.200 -0.256 0.000 1.011 222 S CB -0.447 62.749 63.200 -0.007 0.000 0.852 222 S HN 0.402 nan 8.310 nan 0.000 0.457 223 I N 1.687 122.078 120.570 -0.298 0.000 2.335 223 I HA -0.166 3.997 4.170 -0.010 0.000 0.251 223 I C 2.317 178.335 176.117 -0.165 0.000 1.129 223 I CA 1.433 62.585 61.300 -0.247 0.000 1.402 223 I CB -0.840 37.019 38.000 -0.234 0.000 1.069 223 I HN 0.254 nan 8.210 nan 0.000 0.424 224 T N -0.688 113.793 114.554 -0.122 0.000 2.857 224 T HA -0.078 4.266 4.350 -0.010 0.000 0.266 224 T C 2.026 176.633 174.700 -0.154 0.000 1.048 224 T CA 1.419 63.484 62.100 -0.058 0.000 1.139 224 T CB -0.282 68.611 68.868 0.041 0.000 0.874 224 T HN 0.141 nan 8.240 nan 0.000 0.455 225 V N 0.638 120.307 119.914 -0.408 0.000 2.379 225 V HA 0.012 4.126 4.120 -0.010 0.000 0.245 225 V C 0.614 176.393 176.094 -0.524 0.000 1.044 225 V CA 1.144 63.107 62.300 -0.562 0.000 1.036 225 V CB -0.653 30.544 31.823 -1.043 0.000 0.664 225 V HN 0.454 nan 8.190 nan 0.000 0.453 226 F N 0.011 119.814 119.950 -0.246 0.000 2.366 226 F HA 0.472 4.993 4.527 -0.011 0.000 0.357 226 F C -2.097 173.376 175.800 -0.546 0.000 1.107 226 F CA -2.928 54.632 58.000 -0.733 0.000 1.208 226 F CB 0.204 38.428 39.000 -1.293 0.000 1.464 226 F HN 0.032 nan 8.300 nan 0.000 0.501 227 P HA -0.103 nan 4.420 nan 0.000 0.229 227 P C 1.483 178.786 177.300 0.005 0.000 1.160 227 P CA 0.758 63.835 63.100 -0.037 0.000 0.777 227 P CB -0.219 31.513 31.700 0.054 0.000 0.814 228 F N -2.306 117.701 119.950 0.094 0.000 2.699 228 F HA 0.077 4.598 4.527 -0.011 0.000 0.298 228 F C 1.370 177.191 175.800 0.035 0.000 1.154 228 F CA 0.565 58.601 58.000 0.060 0.000 1.457 228 F CB -1.324 37.714 39.000 0.065 0.000 1.106 228 F HN -0.243 nan 8.300 nan 0.000 0.585 229 L N 0.448 121.479 121.223 -0.320 0.000 2.509 229 L HA 0.175 4.509 4.340 -0.010 0.000 0.222 229 L C 2.048 178.838 176.870 -0.134 0.000 1.123 229 L CA 0.533 55.234 54.840 -0.231 0.000 0.856 229 L CB -0.483 41.362 42.059 -0.355 0.000 0.985 229 L HN 0.225 nan 8.230 nan 0.000 0.456 230 I N 0.249 120.758 120.570 -0.102 0.000 2.202 230 I HA -0.168 3.995 4.170 -0.010 0.000 0.242 230 I C -0.339 175.755 176.117 -0.039 0.000 1.091 230 I CA 1.084 62.337 61.300 -0.079 0.000 1.368 230 I CB -1.465 36.498 38.000 -0.062 0.000 1.058 230 I HN 0.215 nan 8.210 nan 0.000 0.410 231 P HA -0.120 nan 4.420 nan 0.000 0.217 231 P C 1.916 179.220 177.300 0.005 0.000 1.150 231 P CA 1.383 64.488 63.100 0.009 0.000 0.832 231 P CB -0.040 31.680 31.700 0.034 0.000 0.787 232 I N -1.435 119.138 120.570 0.005 0.000 2.423 232 I HA -0.205 3.959 4.170 -0.010 0.000 0.254 232 I C 1.937 178.045 176.117 -0.016 0.000 1.151 232 I CA 1.455 62.754 61.300 -0.002 0.000 1.421 232 I CB -0.440 37.558 38.000 -0.003 0.000 1.079 232 I HN -0.002 nan 8.210 nan 0.000 0.431 233 L N -0.434 120.773 121.223 -0.028 0.000 2.354 233 L HA 0.003 4.337 4.340 -0.010 0.000 0.212 233 L C 2.319 179.185 176.870 -0.006 0.000 1.091 233 L CA 0.451 55.279 54.840 -0.021 0.000 0.828 233 L CB -0.284 41.754 42.059 -0.035 0.000 0.973 233 L HN 0.125 nan 8.230 nan 0.000 0.461 234 E N -0.202 119.993 120.200 -0.009 0.000 2.216 234 E HA -0.155 4.189 4.350 -0.010 0.000 0.192 234 E C 2.242 178.848 176.600 0.011 0.000 0.988 234 E CA 0.788 57.188 56.400 -0.000 0.000 0.834 234 E CB 0.092 29.788 29.700 -0.006 0.000 0.772 234 E HN 0.229 nan 8.360 nan 0.000 0.479 235 V N 1.402 121.321 119.914 0.008 0.000 2.343 235 V HA -0.220 3.894 4.120 -0.010 0.000 0.247 235 V C 2.051 178.153 176.094 0.013 0.000 1.051 235 V CA 1.468 63.775 62.300 0.011 0.000 1.036 235 V CB -0.170 31.658 31.823 0.009 0.000 0.654 235 V HN 0.221 nan 8.190 nan 0.000 0.451 236 L N 0.846 122.076 121.223 0.011 0.000 2.622 236 L HA 0.046 4.380 4.340 -0.010 0.000 0.233 236 L C 1.099 177.981 176.870 0.021 0.000 1.156 236 L CA 0.739 55.587 54.840 0.013 0.000 0.866 236 L CB -0.528 41.537 42.059 0.010 0.000 0.980 236 L HN 0.491 nan 8.230 nan 0.000 0.448 237 N N -1.482 117.233 118.700 0.026 0.000 2.800 237 N HA -0.178 4.555 4.740 -0.010 0.000 0.250 237 N C -0.140 175.395 175.510 0.042 0.000 1.078 237 N CA 0.685 53.758 53.050 0.038 0.000 0.804 237 N CB -1.578 36.933 38.487 0.041 0.000 1.135 237 N HN 0.126 nan 8.380 nan 0.000 0.565 238 I N 0.819 121.408 120.570 0.031 0.000 2.533 238 I HA 0.083 4.247 4.170 -0.010 0.000 0.284 238 I C 1.064 177.197 176.117 0.026 0.000 1.109 238 I CA -0.364 60.955 61.300 0.031 0.000 1.412 238 I CB 0.343 38.364 38.000 0.035 0.000 1.396 238 I HN 0.303 nan 8.210 nan 0.000 0.543 239 C N 6.432 125.748 119.300 0.026 0.000 2.698 239 C HA 0.394 4.848 4.460 -0.010 0.000 0.309 239 C C 1.504 176.468 174.990 -0.043 0.000 1.186 239 C CA -0.599 58.432 59.018 0.022 0.000 1.474 239 C CB 1.638 29.446 27.740 0.115 0.000 2.020 239 C HN 0.731 nan 8.230 nan 0.000 0.474 240 V N 4.161 123.970 119.914 -0.174 0.000 2.809 240 V HA 0.163 4.277 4.120 -0.010 0.000 0.256 240 V C 0.355 176.274 176.094 -0.292 0.000 1.080 240 V CA 1.343 63.415 62.300 -0.381 0.000 1.102 240 V CB -0.558 30.929 31.823 -0.560 0.000 0.705 240 V HN 0.707 nan 8.190 nan 0.000 0.475 241 F N 2.958 123.007 119.950 0.164 0.000 2.411 241 F HA 0.484 5.004 4.527 -0.011 0.000 0.350 241 F C -1.819 174.114 175.800 0.221 0.000 1.114 241 F CA -3.160 55.015 58.000 0.291 0.000 1.135 241 F CB 0.220 39.354 39.000 0.223 0.000 1.120 241 F HN 0.042 nan 8.300 nan 0.000 0.495 242 P HA 0.147 nan 4.420 nan 0.000 0.271 242 P C 0.518 177.951 177.300 0.221 0.000 1.226 242 P CA -0.143 63.093 63.100 0.225 0.000 0.765 242 P CB 1.006 32.807 31.700 0.170 0.000 0.835 243 R N 2.141 122.748 120.500 0.178 0.000 2.091 243 R HA -0.208 4.126 4.340 -0.010 0.000 0.238 243 R C 2.149 178.525 176.300 0.127 0.000 1.136 243 R CA 1.891 58.090 56.100 0.164 0.000 0.959 243 R CB -0.249 30.121 30.300 0.117 0.000 0.856 243 R HN 0.579 nan 8.270 nan 0.000 0.437 244 E N -0.319 119.937 120.200 0.094 0.000 2.049 244 E HA -0.227 4.117 4.350 -0.010 0.000 0.198 244 E C 1.764 178.417 176.600 0.088 0.000 1.007 244 E CA 2.017 58.459 56.400 0.069 0.000 0.809 244 E CB 0.101 29.820 29.700 0.032 0.000 0.749 244 E HN 0.146 nan 8.360 nan 0.000 0.450 245 V N 0.822 120.784 119.914 0.080 0.000 2.270 245 V HA -0.282 3.832 4.120 -0.010 0.000 0.245 245 V C 2.701 178.892 176.094 0.162 0.000 1.043 245 V CA 2.204 64.543 62.300 0.065 0.000 1.014 245 V CB -1.366 30.471 31.823 0.024 0.000 0.645 245 V HN 0.557 nan 8.190 nan 0.000 0.447 246 T N -0.828 113.854 114.554 0.213 0.000 2.665 246 T HA -0.322 4.022 4.350 -0.010 0.000 0.268 246 T C 1.610 176.407 174.700 0.161 0.000 1.035 246 T CA 2.308 64.573 62.100 0.274 0.000 1.151 246 T CB -1.006 68.136 68.868 0.458 0.000 0.862 246 T HN 0.598 nan 8.240 nan 0.000 0.438 247 N N 0.717 119.482 118.700 0.108 0.000 2.036 247 N HA -0.084 4.650 4.740 -0.010 0.000 0.195 247 N C 1.612 177.166 175.510 0.074 0.000 1.037 247 N CA 1.522 54.601 53.050 0.048 0.000 0.855 247 N CB -0.432 38.084 38.487 0.049 0.000 1.033 247 N HN 0.398 nan 8.380 nan 0.000 0.423 248 F N 1.579 121.513 119.950 -0.027 0.000 2.091 248 F HA -0.208 4.312 4.527 -0.011 0.000 0.299 248 F C 1.914 177.688 175.800 -0.043 0.000 1.103 248 F CA 1.224 59.195 58.000 -0.048 0.000 1.228 248 F CB -0.258 38.683 39.000 -0.099 0.000 0.984 248 F HN -0.037 nan 8.300 nan 0.000 0.477 249 L N 0.444 121.725 121.223 0.096 0.000 2.093 249 L HA -0.104 4.230 4.340 -0.010 0.000 0.208 249 L C 2.582 179.488 176.870 0.060 0.000 1.085 249 L CA 1.643 56.489 54.840 0.010 0.000 0.755 249 L CB -1.055 41.053 42.059 0.082 0.000 0.904 249 L HN 0.099 nan 8.230 nan 0.000 0.435 250 R N -0.577 119.953 120.500 0.050 0.000 2.081 250 R HA -0.201 4.133 4.340 -0.010 0.000 0.235 250 R C 2.291 178.576 176.300 -0.025 0.000 1.131 250 R CA 1.438 57.549 56.100 0.018 0.000 0.960 250 R CB -0.051 30.210 30.300 -0.064 0.000 0.856 250 R HN 0.055 nan 8.270 nan 0.000 0.436 251 K N -0.317 120.033 120.400 -0.083 0.000 2.026 251 K HA 0.002 4.316 4.320 -0.010 0.000 0.208 251 K C 1.969 178.485 176.600 -0.139 0.000 1.048 251 K CA 1.927 58.145 56.287 -0.115 0.000 0.929 251 K CB -0.176 32.234 32.500 -0.150 0.000 0.713 251 K HN 0.037 nan 8.250 nan 0.000 0.439 252 S N -0.261 115.293 115.700 -0.243 0.000 2.420 252 S HA -0.119 4.344 4.470 -0.010 0.000 0.237 252 S C 1.748 176.348 174.600 0.000 0.000 1.023 252 S CA 1.350 59.436 58.200 -0.189 0.000 0.991 252 S CB -0.180 62.880 63.200 -0.235 0.000 0.792 252 S HN 0.108 nan 8.310 nan 0.000 0.488 253 V N 0.766 120.722 119.914 0.071 0.000 2.725 253 V HA 0.033 4.147 4.120 -0.010 0.000 0.247 253 V C 2.234 178.351 176.094 0.038 0.000 1.058 253 V CA 1.190 63.556 62.300 0.110 0.000 1.080 253 V CB -0.389 31.533 31.823 0.166 0.000 0.713 253 V HN 0.256 nan 8.190 nan 0.000 0.465 254 K N 0.914 121.318 120.400 0.008 0.000 2.026 254 K HA -0.133 4.181 4.320 -0.010 0.000 0.208 254 K C 2.280 178.873 176.600 -0.013 0.000 1.048 254 K CA 1.544 57.826 56.287 -0.008 0.000 0.929 254 K CB -0.272 32.215 32.500 -0.021 0.000 0.713 254 K HN 0.291 nan 8.250 nan 0.000 0.439 255 R N -0.553 119.932 120.500 -0.025 0.000 2.083 255 R HA -0.162 4.171 4.340 -0.010 0.000 0.237 255 R C 2.379 178.670 176.300 -0.014 0.000 1.137 255 R CA 2.063 58.148 56.100 -0.025 0.000 0.951 255 R CB -0.386 29.889 30.300 -0.041 0.000 0.851 255 R HN 0.265 nan 8.270 nan 0.000 0.434 256 M N 1.003 120.600 119.600 -0.006 0.000 2.175 256 M HA -0.107 4.367 4.480 -0.010 0.000 0.264 256 M C 1.848 178.149 176.300 0.002 0.000 1.063 256 M CA 1.717 57.017 55.300 0.000 0.000 1.119 256 M CB 0.046 32.654 32.600 0.014 0.000 1.377 256 M HN -0.144 nan 8.290 nan 0.000 0.415 257 K N -0.419 119.984 120.400 0.005 0.000 2.147 257 K HA -0.211 4.103 4.320 -0.010 0.000 0.205 257 K C 1.971 178.569 176.600 -0.003 0.000 1.049 257 K CA 1.715 58.003 56.287 0.002 0.000 0.936 257 K CB -0.031 32.471 32.500 0.003 0.000 0.722 257 K HN 0.550 nan 8.250 nan 0.000 0.446 258 E N -0.264 119.933 120.200 -0.005 0.000 2.042 258 E HA 0.004 4.348 4.350 -0.010 0.000 0.189 258 E C 0.499 177.095 176.600 -0.007 0.000 0.974 258 E CA 0.528 56.924 56.400 -0.007 0.000 0.806 258 E CB 0.290 29.985 29.700 -0.008 0.000 0.769 258 E HN -0.034 nan 8.360 nan 0.000 0.451 259 S N 1.032 116.728 115.700 -0.007 0.000 3.120 259 S HA 0.120 4.584 4.470 -0.010 0.000 0.259 259 S C -0.026 174.570 174.600 -0.008 0.000 1.191 259 S CA 0.200 58.395 58.200 -0.008 0.000 1.257 259 S CB -0.279 62.916 63.200 -0.008 0.000 0.964 259 S HN 0.133 nan 8.310 nan 0.000 0.473 272 L N 0.403 121.672 121.223 0.076 0.000 2.017 272 L HA -0.196 4.137 4.340 -0.010 0.000 0.208 272 L C 2.498 179.370 176.870 0.004 0.000 1.073 272 L CA 1.743 56.590 54.840 0.012 0.000 0.745 272 L CB -0.209 41.839 42.059 -0.018 0.000 0.894 272 L HN 0.178 nan 8.230 nan 0.000 0.432 273 Q N -0.003 119.790 119.800 -0.011 0.000 2.061 273 Q HA -0.208 4.125 4.340 -0.010 0.000 0.204 273 Q C 2.226 178.219 176.000 -0.011 0.000 0.984 273 Q CA 1.714 57.506 55.803 -0.018 0.000 0.846 273 Q CB -0.446 28.272 28.738 -0.034 0.000 0.902 273 Q HN 0.558 nan 8.270 nan 0.000 0.421 274 L N -0.564 120.654 121.223 -0.008 0.000 2.275 274 L HA -0.089 4.245 4.340 -0.010 0.000 0.215 274 L C 2.366 179.243 176.870 0.013 0.000 1.119 274 L CA 0.552 55.390 54.840 -0.004 0.000 0.790 274 L CB -0.378 41.675 42.059 -0.011 0.000 0.919 274 L HN 0.200 nan 8.230 nan 0.000 0.443 275 M N -0.663 118.951 119.600 0.024 0.000 2.334 275 M HA -0.055 4.419 4.480 -0.010 0.000 0.266 275 M C 2.174 178.479 176.300 0.007 0.000 1.082 275 M CA 1.382 56.695 55.300 0.022 0.000 1.141 275 M CB -0.027 32.587 32.600 0.024 0.000 1.380 275 M HN 0.188 nan 8.290 nan 0.000 0.440 276 I N 0.340 120.911 120.570 0.002 0.000 2.133 276 I HA -0.285 3.879 4.170 -0.010 0.000 0.238 276 I C 1.763 177.879 176.117 -0.002 0.000 1.074 276 I CA 1.161 62.460 61.300 -0.002 0.000 1.342 276 I CB -0.652 37.345 38.000 -0.005 0.000 1.053 276 I HN 0.194 nan 8.210 nan 0.000 0.404 277 D N 0.724 121.122 120.400 -0.004 0.000 2.192 277 D HA -0.293 4.341 4.640 -0.010 0.000 0.189 277 D C 2.253 178.552 176.300 -0.002 0.000 1.007 277 D CA 2.083 56.080 54.000 -0.005 0.000 0.859 277 D CB -0.561 40.234 40.800 -0.007 0.000 0.936 277 D HN 0.269 nan 8.370 nan 0.000 0.447 278 S N -0.132 115.570 115.700 0.002 0.000 2.374 278 S HA -0.260 4.204 4.470 -0.010 0.000 0.227 278 S C 1.773 176.374 174.600 0.001 0.000 1.037 278 S CA 1.548 59.751 58.200 0.004 0.000 1.024 278 S CB -0.257 62.950 63.200 0.011 0.000 0.861 278 S HN 0.313 nan 8.310 nan 0.000 0.456 279 Q N 0.566 120.366 119.800 0.001 0.000 2.500 279 Q HA 0.105 4.439 4.340 -0.010 0.000 0.213 279 Q C 0.143 176.142 176.000 -0.002 0.000 0.974 279 Q CA 0.229 56.032 55.803 -0.001 0.000 0.918 279 Q CB -0.098 28.640 28.738 -0.001 0.000 0.980 279 Q HN 0.423 nan 8.270 nan 0.000 0.505 280 N N 0.910 119.609 118.700 -0.002 0.000 2.485 280 N HA 0.121 4.855 4.740 -0.010 0.000 0.243 280 N C -1.312 174.196 175.510 -0.003 0.000 0.987 280 N CA 0.301 53.349 53.050 -0.003 0.000 0.940 280 N CB 0.940 39.425 38.487 -0.004 0.000 1.122 280 N HN 0.165 nan 8.380 nan 0.000 0.509 288 K N -0.707 119.678 120.400 -0.025 0.000 2.548 288 K HA 0.801 5.115 4.320 -0.010 0.000 0.282 288 K C 0.101 176.691 176.600 -0.017 0.000 1.006 288 K CA -0.010 56.262 56.287 -0.025 0.000 0.892 288 K CB 2.602 35.080 32.500 -0.036 0.000 1.499 288 K HN 0.652 nan 8.250 nan 0.000 0.433 289 A N 0.569 123.381 122.820 -0.014 0.000 3.778 289 A HA 0.922 5.236 4.320 -0.010 0.000 0.156 289 A C -1.200 176.380 177.584 -0.007 0.000 1.681 289 A CA -0.333 51.699 52.037 -0.008 0.000 1.240 289 A CB 0.415 19.412 19.000 -0.005 0.000 1.750 289 A HN 0.609 nan 8.150 nan 0.000 0.675 290 L N -1.049 120.172 121.223 -0.003 0.000 4.078 290 L HA 0.268 4.601 4.340 -0.010 0.000 0.259 290 L C -0.682 176.190 176.870 0.004 0.000 1.029 290 L CA -0.126 54.715 54.840 0.000 0.000 1.313 290 L CB 0.727 42.786 42.059 -0.000 0.000 2.018 290 L HN 0.574 nan 8.230 nan 0.000 0.667 291 S N 2.092 117.798 115.700 0.009 0.000 2.580 291 S HA 0.090 4.553 4.470 -0.010 0.000 0.266 291 S C 0.653 175.260 174.600 0.011 0.000 1.354 291 S CA -0.148 58.059 58.200 0.012 0.000 1.008 291 S CB 0.749 63.961 63.200 0.021 0.000 0.898 291 S HN 0.727 nan 8.310 nan 0.000 0.555 292 D N 0.501 120.907 120.400 0.009 0.000 2.149 292 D HA -0.071 4.563 4.640 -0.010 0.000 0.201 292 D C 1.837 178.147 176.300 0.016 0.000 0.972 292 D CA 0.655 54.660 54.000 0.007 0.000 0.835 292 D CB -0.093 40.707 40.800 0.000 0.000 0.966 292 D HN 0.304 nan 8.370 nan 0.000 0.476 293 L N 1.531 122.767 121.223 0.022 0.000 2.093 293 L HA -0.087 4.247 4.340 -0.010 0.000 0.208 293 L C 1.834 178.767 176.870 0.105 0.000 1.085 293 L CA 1.650 56.520 54.840 0.049 0.000 0.755 293 L CB -0.385 41.697 42.059 0.038 0.000 0.904 293 L HN -0.087 nan 8.230 nan 0.000 0.435 294 E N -0.586 119.654 120.200 0.068 0.000 2.204 294 E HA -0.218 4.126 4.350 -0.010 0.000 0.194 294 E C 2.191 178.796 176.600 0.007 0.000 0.989 294 E CA 1.136 57.566 56.400 0.048 0.000 0.824 294 E CB -0.196 29.522 29.700 0.030 0.000 0.756 294 E HN 0.551 nan 8.360 nan 0.000 0.477 295 L N 0.726 121.950 121.223 0.001 0.000 1.976 295 L HA -0.207 4.127 4.340 -0.010 0.000 0.209 295 L C 2.302 179.133 176.870 -0.067 0.000 1.071 295 L CA 1.204 56.022 54.840 -0.036 0.000 0.746 295 L CB -0.188 41.860 42.059 -0.019 0.000 0.890 295 L HN -0.009 nan 8.230 nan 0.000 0.432 296 V N 0.300 120.219 119.914 0.008 0.000 2.380 296 V HA -0.323 3.791 4.120 -0.010 0.000 0.251 296 V C 2.773 178.905 176.094 0.063 0.000 1.063 296 V CA 1.675 64.014 62.300 0.066 0.000 1.055 296 V CB -1.606 30.317 31.823 0.167 0.000 0.657 296 V HN 0.609 nan 8.190 nan 0.000 0.455 297 A N -0.269 122.593 122.820 0.070 0.000 1.902 297 A HA -0.211 4.103 4.320 -0.010 0.000 0.217 297 A C 2.241 179.710 177.584 -0.192 0.000 1.181 297 A CA 1.588 53.612 52.037 -0.022 0.000 0.623 297 A CB -0.405 18.590 19.000 -0.009 0.000 0.818 297 A HN 0.543 nan 8.150 nan 0.000 0.443 298 Q N -0.000 119.623 119.800 -0.295 0.000 2.119 298 Q HA -0.072 4.262 4.340 -0.010 0.000 0.201 298 Q C 2.325 177.655 176.000 -1.116 0.000 0.972 298 Q CA 1.644 57.047 55.803 -0.667 0.000 0.847 298 Q CB -0.921 27.454 28.738 -0.604 0.000 0.903 298 Q HN 0.584 nan 8.270 nan 0.000 0.433 299 S N 0.790 116.067 115.700 -0.704 0.000 2.382 299 S HA -0.033 4.431 4.470 -0.010 0.000 0.228 299 S C 2.028 176.449 174.600 -0.299 0.000 1.027 299 S CA 0.664 58.460 58.200 -0.673 0.000 0.991 299 S CB -0.153 62.552 63.200 -0.825 0.000 0.823 299 S HN 0.296 nan 8.310 nan 0.000 0.469 300 I N 1.008 121.567 120.570 -0.018 0.000 2.202 300 I HA -0.143 4.021 4.170 -0.010 0.000 0.242 300 I C 2.019 178.287 176.117 0.251 0.000 1.091 300 I CA 0.807 62.255 61.300 0.248 0.000 1.368 300 I CB -0.312 37.806 38.000 0.196 0.000 1.058 300 I HN 0.252 nan 8.210 nan 0.000 0.410 301 I N 0.770 121.374 120.570 0.057 0.000 2.264 301 I HA -0.291 3.873 4.170 -0.010 0.000 0.248 301 I C 2.506 178.838 176.117 0.359 0.000 1.111 301 I CA 1.864 63.262 61.300 0.163 0.000 1.382 301 I CB -0.958 37.050 38.000 0.013 0.000 1.060 301 I HN 0.119 nan 8.210 nan 0.000 0.418 302 F N 0.609 120.620 119.950 0.102 0.000 2.171 302 F HA -0.194 4.326 4.527 -0.012 0.000 0.300 302 F C 2.471 178.355 175.800 0.139 0.000 1.090 302 F CA 0.637 58.673 58.000 0.061 0.000 1.293 302 F CB -1.244 37.723 39.000 -0.055 0.000 1.013 302 F HN 0.021 nan 8.300 nan 0.000 0.486 303 I N -0.800 119.984 120.570 0.357 0.000 2.179 303 I HA -0.283 3.881 4.170 -0.010 0.000 0.242 303 I C 2.484 178.718 176.117 0.194 0.000 1.088 303 I CA 1.320 62.766 61.300 0.243 0.000 1.357 303 I CB -1.700 36.389 38.000 0.148 0.000 1.051 303 I HN 0.012 nan 8.210 nan 0.000 0.409 304 F N 1.350 121.433 119.950 0.222 0.000 2.102 304 F HA -0.186 4.335 4.527 -0.010 0.000 0.298 304 F C 2.641 178.554 175.800 0.189 0.000 1.105 304 F CA 1.790 59.913 58.000 0.206 0.000 1.239 304 F CB -0.754 38.368 39.000 0.203 0.000 0.991 304 F HN 0.035 nan 8.300 nan 0.000 0.474 305 A N -0.308 122.736 122.820 0.373 0.000 1.897 305 A HA 0.030 4.343 4.320 -0.010 0.000 0.215 305 A C 2.484 180.194 177.584 0.210 0.000 1.181 305 A CA 1.650 53.835 52.037 0.247 0.000 0.620 305 A CB -1.482 17.643 19.000 0.207 0.000 0.821 305 A HN 0.395 nan 8.150 nan 0.000 0.443 306 G N -2.046 106.899 108.800 0.241 0.000 2.453 306 G HA2 -0.054 3.900 3.960 -0.010 0.000 0.215 306 G HA3 -0.054 3.900 3.960 -0.010 0.000 0.215 306 G C 1.461 176.509 174.900 0.248 0.000 1.147 306 G CA 1.044 46.292 45.100 0.247 0.000 0.802 306 G HN 0.511 nan 8.290 nan 0.000 0.535 307 Y N 1.231 121.605 120.300 0.124 0.000 2.062 307 Y HA -0.062 4.482 4.550 -0.011 0.000 0.272 307 Y C 2.610 178.558 175.900 0.079 0.000 1.117 307 Y CA 2.290 60.440 58.100 0.084 0.000 1.095 307 Y CB -0.535 37.940 38.460 0.025 0.000 0.985 307 Y HN 0.275 nan 8.280 nan 0.000 0.479 308 E N -0.758 119.208 120.200 -0.390 0.000 2.106 308 E HA -0.148 4.196 4.350 -0.010 0.000 0.192 308 E C 2.090 178.553 176.600 -0.229 0.000 0.984 308 E CA 1.747 57.830 56.400 -0.529 0.000 0.806 308 E CB -0.122 29.428 29.700 -0.249 0.000 0.750 308 E HN 0.737 nan 8.360 nan 0.000 0.458 309 T N -1.741 112.765 114.554 -0.079 0.000 2.684 309 T HA -0.173 4.171 4.350 -0.010 0.000 0.267 309 T C 1.997 176.695 174.700 -0.003 0.000 1.036 309 T CA 1.839 63.929 62.100 -0.017 0.000 1.148 309 T CB -0.915 67.970 68.868 0.028 0.000 0.863 309 T HN 0.025 nan 8.240 nan 0.000 0.436 310 T N 2.461 117.025 114.554 0.017 0.000 2.746 310 T HA -0.108 4.236 4.350 -0.010 0.000 0.267 310 T C 2.525 177.218 174.700 -0.011 0.000 1.039 310 T CA 1.823 63.952 62.100 0.049 0.000 1.142 310 T CB -0.626 68.316 68.868 0.124 0.000 0.866 310 T HN 0.737 nan 8.240 nan 0.000 0.444 311 S N 1.171 116.830 115.700 -0.068 0.000 2.414 311 S HA -0.007 4.457 4.470 -0.010 0.000 0.227 311 S C 2.270 176.822 174.600 -0.080 0.000 1.022 311 S CA 0.907 59.076 58.200 -0.052 0.000 0.958 311 S CB -0.462 62.697 63.200 -0.067 0.000 0.797 311 S HN 0.338 nan 8.310 nan 0.000 0.493 312 S N 1.886 117.527 115.700 -0.098 0.000 2.348 312 S HA -0.060 4.403 4.470 -0.010 0.000 0.221 312 S C 1.989 176.607 174.600 0.031 0.000 1.033 312 S CA 1.423 59.576 58.200 -0.079 0.000 1.010 312 S CB -0.818 62.390 63.200 0.013 0.000 0.891 312 S HN 0.421 nan 8.310 nan 0.000 0.442 313 V N 2.357 122.330 119.914 0.099 0.000 2.282 313 V HA -0.223 3.891 4.120 -0.010 0.000 0.249 313 V C 2.233 178.332 176.094 0.007 0.000 1.057 313 V CA 1.736 64.118 62.300 0.136 0.000 1.032 313 V CB -0.858 31.001 31.823 0.059 0.000 0.645 313 V HN 0.387 nan 8.190 nan 0.000 0.447 314 L N -0.186 120.933 121.223 -0.173 0.000 2.012 314 L HA -0.181 4.152 4.340 -0.010 0.000 0.210 314 L C 2.628 179.271 176.870 -0.379 0.000 1.073 314 L CA 1.891 56.453 54.840 -0.463 0.000 0.748 314 L CB -0.698 40.792 42.059 -0.949 0.000 0.891 314 L HN 0.298 nan 8.230 nan 0.000 0.431 315 S N -0.465 115.127 115.700 -0.180 0.000 2.370 315 S HA -0.153 4.311 4.470 -0.010 0.000 0.226 315 S C 1.776 176.260 174.600 -0.192 0.000 1.033 315 S CA 1.378 59.533 58.200 -0.074 0.000 1.011 315 S CB -0.419 62.676 63.200 -0.175 0.000 0.852 315 S HN 0.199 nan 8.310 nan 0.000 0.457 316 F N 1.558 121.399 119.950 -0.181 0.000 2.051 316 F HA -0.001 4.520 4.527 -0.010 0.000 0.296 316 F C 2.190 177.922 175.800 -0.114 0.000 1.122 316 F CA 0.576 58.420 58.000 -0.260 0.000 1.201 316 F CB -0.812 37.943 39.000 -0.408 0.000 0.978 316 F HN 0.107 nan 8.300 nan 0.000 0.472 317 I N -0.865 119.753 120.570 0.081 0.000 2.194 317 I HA -0.379 3.785 4.170 -0.010 0.000 0.246 317 I C 2.394 178.456 176.117 -0.091 0.000 1.093 317 I CA 1.389 62.677 61.300 -0.019 0.000 1.355 317 I CB -0.348 37.608 38.000 -0.074 0.000 1.046 317 I HN 0.176 nan 8.210 nan 0.000 0.413 318 M N -0.287 119.243 119.600 -0.116 0.000 2.132 318 M HA -0.237 4.237 4.480 -0.010 0.000 0.263 318 M C 2.206 178.447 176.300 -0.098 0.000 1.065 318 M CA 1.775 56.966 55.300 -0.181 0.000 1.122 318 M CB -0.804 31.715 32.600 -0.134 0.000 1.365 318 M HN 0.244 nan 8.290 nan 0.000 0.411 319 Y N 0.902 121.129 120.300 -0.122 0.000 2.114 319 Y HA -0.279 4.264 4.550 -0.011 0.000 0.282 319 Y C 2.007 177.869 175.900 -0.064 0.000 1.165 319 Y CA 2.100 60.151 58.100 -0.082 0.000 1.148 319 Y CB -0.167 38.235 38.460 -0.097 0.000 0.972 319 Y HN 0.267 nan 8.280 nan 0.000 0.504 320 E N 0.252 120.372 120.200 -0.132 0.000 2.072 320 E HA -0.143 4.201 4.350 -0.010 0.000 0.190 320 E C 2.392 178.865 176.600 -0.211 0.000 0.982 320 E CA 1.229 57.430 56.400 -0.331 0.000 0.803 320 E CB -0.530 28.639 29.700 -0.885 0.000 0.755 320 E HN 0.546 nan 8.360 nan 0.000 0.453 321 L N 0.704 121.828 121.223 -0.166 0.000 2.079 321 L HA -0.173 4.161 4.340 -0.010 0.000 0.210 321 L C 2.512 179.395 176.870 0.022 0.000 1.081 321 L CA 1.204 56.033 54.840 -0.018 0.000 0.752 321 L CB -0.559 41.486 42.059 -0.023 0.000 0.896 321 L HN 0.070 nan 8.230 nan 0.000 0.433 322 A N -0.749 122.041 122.820 -0.051 0.000 1.968 322 A HA -0.115 4.199 4.320 -0.010 0.000 0.217 322 A C 2.186 179.706 177.584 -0.106 0.000 1.169 322 A CA 1.852 53.875 52.037 -0.023 0.000 0.638 322 A CB -0.521 18.470 19.000 -0.015 0.000 0.812 322 A HN 0.387 nan 8.150 nan 0.000 0.446 323 T N -0.979 113.441 114.554 -0.224 0.000 3.081 323 T HA 0.108 4.452 4.350 -0.010 0.000 0.250 323 T C -0.139 174.332 174.700 -0.382 0.000 1.100 323 T CA 0.581 62.487 62.100 -0.324 0.000 1.038 323 T CB -0.223 68.344 68.868 -0.502 0.000 0.962 323 T HN 0.611 nan 8.240 nan 0.000 0.516 324 H N 0.921 119.961 119.070 -0.049 0.000 2.348 324 H HA 0.251 4.801 4.556 -0.010 0.000 0.232 324 H C -1.856 173.519 175.328 0.078 0.000 1.419 324 H CA -1.972 54.108 56.048 0.054 0.000 1.416 324 H CB 1.011 30.862 29.762 0.149 0.000 1.510 324 H HN 0.001 nan 8.280 nan 0.000 0.507 325 P HA -0.188 nan 4.420 nan 0.000 0.216 325 P C 0.746 178.125 177.300 0.131 0.000 1.150 325 P CA 1.173 64.338 63.100 0.108 0.000 0.837 325 P CB 0.616 32.354 31.700 0.064 0.000 0.786 326 D N -0.760 119.721 120.400 0.135 0.000 2.309 326 D HA -0.068 4.566 4.640 -0.010 0.000 0.212 326 D C 1.899 178.297 176.300 0.163 0.000 0.968 326 D CA 0.665 54.740 54.000 0.124 0.000 0.882 326 D CB -0.238 40.626 40.800 0.106 0.000 0.918 326 D HN 0.101 nan 8.370 nan 0.000 0.503 327 V N 0.148 120.210 119.914 0.246 0.000 2.500 327 V HA -0.116 3.998 4.120 -0.010 0.000 0.243 327 V C 2.490 178.778 176.094 0.323 0.000 1.039 327 V CA 0.838 63.349 62.300 0.351 0.000 1.053 327 V CB -0.366 31.701 31.823 0.407 0.000 0.695 327 V HN 0.097 nan 8.190 nan 0.000 0.463 328 Q N 0.032 119.972 119.800 0.234 0.000 2.084 328 Q HA -0.297 4.037 4.340 -0.010 0.000 0.202 328 Q C 2.376 178.474 176.000 0.164 0.000 0.978 328 Q CA 2.179 58.096 55.803 0.190 0.000 0.844 328 Q CB -0.074 28.766 28.738 0.170 0.000 0.898 328 Q HN 0.698 nan 8.270 nan 0.000 0.426 329 Q N 0.397 120.278 119.800 0.134 0.000 2.030 329 Q HA -0.233 4.101 4.340 -0.010 0.000 0.204 329 Q C 2.044 178.084 176.000 0.066 0.000 0.986 329 Q CA 1.848 57.704 55.803 0.089 0.000 0.843 329 Q CB -0.049 28.730 28.738 0.068 0.000 0.904 329 Q HN 0.165 nan 8.270 nan 0.000 0.420 330 K N 0.063 120.495 120.400 0.053 0.000 2.148 330 K HA -0.110 4.203 4.320 -0.010 0.000 0.204 330 K C 2.088 178.685 176.600 -0.005 0.000 1.050 330 K CA 0.704 56.955 56.287 -0.060 0.000 0.942 330 K CB -0.062 32.288 32.500 -0.249 0.000 0.724 330 K HN 0.298 nan 8.250 nan 0.000 0.446 331 L N 0.710 122.043 121.223 0.182 0.000 2.072 331 L HA -0.174 4.160 4.340 -0.010 0.000 0.205 331 L C 2.300 179.252 176.870 0.137 0.000 1.079 331 L CA 1.275 56.269 54.840 0.257 0.000 0.752 331 L CB -0.138 42.094 42.059 0.290 0.000 0.906 331 L HN 0.329 nan 8.230 nan 0.000 0.436 332 Q N -0.354 119.514 119.800 0.114 0.000 2.124 332 Q HA -0.278 4.056 4.340 -0.010 0.000 0.202 332 Q C 1.948 177.978 176.000 0.051 0.000 0.977 332 Q CA 1.732 57.585 55.803 0.083 0.000 0.850 332 Q CB 0.004 28.794 28.738 0.086 0.000 0.901 332 Q HN 0.497 nan 8.270 nan 0.000 0.429 333 E N 0.592 120.813 120.200 0.036 0.000 2.097 333 E HA -0.256 4.088 4.350 -0.010 0.000 0.196 333 E C 1.872 178.476 176.600 0.008 0.000 1.000 333 E CA 1.321 57.727 56.400 0.009 0.000 0.804 333 E CB 0.042 29.733 29.700 -0.015 0.000 0.740 333 E HN 0.322 nan 8.360 nan 0.000 0.454 334 E N 0.400 120.611 120.200 0.017 0.000 2.072 334 E HA -0.198 4.146 4.350 -0.010 0.000 0.191 334 E C 2.056 178.676 176.600 0.034 0.000 0.985 334 E CA 1.020 57.436 56.400 0.026 0.000 0.801 334 E CB -0.057 29.680 29.700 0.060 0.000 0.750 334 E HN 0.255 nan 8.360 nan 0.000 0.452 335 I N 1.671 122.268 120.570 0.045 0.000 2.179 335 I HA -0.257 3.907 4.170 -0.010 0.000 0.242 335 I C 1.872 178.004 176.117 0.025 0.000 1.088 335 I CA 1.244 62.567 61.300 0.038 0.000 1.357 335 I CB -0.259 37.769 38.000 0.046 0.000 1.051 335 I HN 0.058 nan 8.210 nan 0.000 0.409 336 D N 0.843 121.256 120.400 0.022 0.000 2.310 336 D HA -0.073 4.561 4.640 -0.010 0.000 0.212 336 D C 2.093 178.398 176.300 0.008 0.000 0.965 336 D CA 1.214 55.222 54.000 0.012 0.000 0.879 336 D CB 0.068 40.874 40.800 0.010 0.000 0.921 336 D HN 0.394 nan 8.370 nan 0.000 0.510 337 A N 0.029 122.854 122.820 0.009 0.000 1.943 337 A HA 0.007 4.321 4.320 -0.010 0.000 0.213 337 A C 2.328 179.916 177.584 0.007 0.000 1.181 337 A CA 0.468 52.508 52.037 0.005 0.000 0.653 337 A CB -0.088 18.913 19.000 0.002 0.000 0.833 337 A HN 0.129 nan 8.150 nan 0.000 0.451 338 V N -0.475 119.446 119.914 0.011 0.000 2.725 338 V HA 0.116 4.230 4.120 -0.010 0.000 0.247 338 V C 0.729 176.830 176.094 0.011 0.000 1.058 338 V CA 0.867 63.173 62.300 0.011 0.000 1.080 338 V CB -0.407 31.424 31.823 0.013 0.000 0.713 338 V HN 0.404 nan 8.190 nan 0.000 0.465 339 L N 3.187 124.417 121.223 0.012 0.000 2.387 339 L HA 0.374 4.708 4.340 -0.010 0.000 0.259 339 L C -2.484 174.391 176.870 0.008 0.000 1.050 339 L CA -1.566 53.281 54.840 0.011 0.000 0.922 339 L CB 1.322 43.389 42.059 0.014 0.000 1.280 339 L HN 0.094 nan 8.230 nan 0.000 0.449 340 P HA -0.069 nan 4.420 nan 0.000 0.260 340 P C -0.039 177.261 177.300 0.000 0.000 1.207 340 P CA 0.267 63.368 63.100 0.002 0.000 0.780 340 P CB 0.480 32.182 31.700 0.002 0.000 0.789 341 N N 4.755 123.454 118.700 -0.003 0.000 2.537 341 N HA -0.209 4.524 4.740 -0.010 0.000 0.286 341 N C -0.105 175.401 175.510 -0.007 0.000 1.245 341 N CA 0.858 53.903 53.050 -0.007 0.000 0.704 341 N CB -1.090 37.392 38.487 -0.009 0.000 0.910 341 N HN 0.496 nan 8.380 nan 0.000 0.542 342 K N -1.731 118.664 120.400 -0.008 0.000 2.948 342 K HA -0.245 4.069 4.320 -0.010 0.000 0.253 342 K C 0.436 177.035 176.600 -0.000 0.000 0.970 342 K CA 1.127 57.409 56.287 -0.009 0.000 0.716 342 K CB -1.823 30.663 32.500 -0.023 0.000 1.249 342 K HN 0.722 nan 8.250 nan 0.000 0.483 343 A N 1.823 124.646 122.820 0.004 0.000 2.466 343 A HA 0.239 4.553 4.320 -0.010 0.000 0.238 343 A C -1.611 175.982 177.584 0.015 0.000 1.074 343 A CA -0.880 51.162 52.037 0.009 0.000 0.774 343 A CB -0.096 18.910 19.000 0.010 0.000 1.015 343 A HN 0.092 nan 8.150 nan 0.000 0.498 344 P HA 0.186 nan 4.420 nan 0.000 0.265 344 P C -2.656 174.660 177.300 0.028 0.000 1.193 344 P CA -0.662 62.452 63.100 0.024 0.000 0.765 344 P CB -0.356 31.357 31.700 0.021 0.000 0.823 345 P HA 0.286 nan 4.420 nan 0.000 0.279 345 P C -0.485 176.841 177.300 0.043 0.000 1.239 345 P CA 0.136 63.257 63.100 0.034 0.000 0.789 345 P CB 0.606 32.328 31.700 0.037 0.000 0.933 346 T N 1.614 116.195 114.554 0.044 0.000 2.907 346 T HA 0.161 4.505 4.350 -0.010 0.000 0.292 346 T C 0.379 175.132 174.700 0.087 0.000 1.043 346 T CA -0.093 62.050 62.100 0.072 0.000 1.003 346 T CB 1.044 69.953 68.868 0.068 0.000 1.084 346 T HN 0.321 nan 8.240 nan 0.000 0.483 347 Y N 2.300 122.603 120.300 0.004 0.000 2.014 347 Y HA -0.299 4.245 4.550 -0.011 0.000 0.272 347 Y C 2.228 178.131 175.900 0.005 0.000 1.164 347 Y CA 2.318 60.419 58.100 0.003 0.000 1.114 347 Y CB -0.161 38.301 38.460 0.003 0.000 0.961 347 Y HN 0.722 nan 8.280 nan 0.000 0.489 348 D N -1.037 119.518 120.400 0.258 0.000 2.190 348 D HA -0.166 4.468 4.640 -0.010 0.000 0.200 348 D C 2.095 178.414 176.300 0.030 0.000 0.992 348 D CA 1.829 55.918 54.000 0.147 0.000 0.854 348 D CB -0.275 40.611 40.800 0.143 0.000 0.936 348 D HN 0.462 nan 8.370 nan 0.000 0.462 349 T N -0.716 113.852 114.554 0.023 0.000 2.701 349 T HA -0.082 4.262 4.350 -0.010 0.000 0.263 349 T C 2.163 176.844 174.700 -0.032 0.000 1.040 349 T CA 0.978 63.079 62.100 0.002 0.000 1.147 349 T CB -0.306 68.570 68.868 0.014 0.000 0.865 349 T HN -0.044 nan 8.240 nan 0.000 0.426 350 V N 1.965 121.838 119.914 -0.069 0.000 2.255 350 V HA -0.121 3.993 4.120 -0.010 0.000 0.247 350 V C 2.229 178.254 176.094 -0.115 0.000 1.051 350 V CA 1.490 63.732 62.300 -0.096 0.000 1.018 350 V CB -0.732 31.009 31.823 -0.138 0.000 0.641 350 V HN 0.481 nan 8.190 nan 0.000 0.445 351 L N 0.205 121.321 121.223 -0.179 0.000 2.749 351 L HA -0.067 4.267 4.340 -0.010 0.000 0.245 351 L C 1.915 178.745 176.870 -0.067 0.000 1.156 351 L CA 0.760 55.511 54.840 -0.149 0.000 0.890 351 L CB -0.460 41.475 42.059 -0.207 0.000 1.036 351 L HN 0.425 nan 8.230 nan 0.000 0.441 352 Q N 0.225 119.999 119.800 -0.043 0.000 2.159 352 Q HA 0.232 4.565 4.340 -0.010 0.000 0.217 352 Q C 0.390 176.389 176.000 -0.002 0.000 0.818 352 Q CA 0.011 55.806 55.803 -0.014 0.000 1.008 352 Q CB 0.760 29.496 28.738 -0.004 0.000 1.148 352 Q HN 0.493 nan 8.270 nan 0.000 0.491 353 M N 1.225 120.821 119.600 -0.007 0.000 3.234 353 M HA 0.123 4.597 4.480 -0.010 0.000 0.211 353 M C 0.907 177.227 176.300 0.034 0.000 1.149 353 M CA -0.072 55.238 55.300 0.017 0.000 1.050 353 M CB 0.622 33.229 32.600 0.012 0.000 1.281 353 M HN 0.141 nan 8.290 nan 0.000 0.574 354 E N 1.437 121.663 120.200 0.043 0.000 2.504 354 E HA -0.354 3.990 4.350 -0.010 0.000 0.252 354 E C 1.115 177.777 176.600 0.103 0.000 1.018 354 E CA 2.627 59.068 56.400 0.068 0.000 1.151 354 E CB -0.277 29.472 29.700 0.081 0.000 1.081 354 E HN 0.655 nan 8.360 nan 0.000 0.509 355 Y N 0.684 120.980 120.300 -0.007 0.000 2.128 355 Y HA -0.217 4.327 4.550 -0.010 0.000 0.284 355 Y C 2.504 178.398 175.900 -0.011 0.000 1.154 355 Y CA 1.905 60.003 58.100 -0.004 0.000 1.149 355 Y CB -0.778 37.686 38.460 0.006 0.000 0.976 355 Y HN 0.326 nan 8.280 nan 0.000 0.505 356 L N 0.534 121.783 121.223 0.043 0.000 2.051 356 L HA -0.280 4.053 4.340 -0.010 0.000 0.214 356 L C 1.949 178.757 176.870 -0.104 0.000 1.076 356 L CA 2.601 57.415 54.840 -0.042 0.000 0.758 356 L CB -0.998 41.060 42.059 -0.001 0.000 0.890 356 L HN 0.299 nan 8.230 nan 0.000 0.433 357 D N -1.600 118.750 120.400 -0.084 0.000 2.178 357 D HA -0.197 4.436 4.640 -0.010 0.000 0.202 357 D C 2.104 178.288 176.300 -0.192 0.000 0.974 357 D CA 1.313 55.249 54.000 -0.107 0.000 0.841 357 D CB 0.032 40.793 40.800 -0.066 0.000 0.953 357 D HN 0.424 nan 8.370 nan 0.000 0.478 358 M N -0.777 118.696 119.600 -0.212 0.000 2.349 358 M HA -0.037 4.437 4.480 -0.010 0.000 0.266 358 M C 1.905 177.963 176.300 -0.402 0.000 1.076 358 M CA 0.483 55.605 55.300 -0.297 0.000 1.126 358 M CB 0.260 32.744 32.600 -0.194 0.000 1.392 358 M HN -0.033 nan 8.290 nan 0.000 0.440 359 V N -0.290 119.408 119.914 -0.360 0.000 2.346 359 V HA -0.138 3.975 4.120 -0.010 0.000 0.244 359 V C 2.402 178.436 176.094 -0.099 0.000 1.037 359 V CA 1.179 63.349 62.300 -0.217 0.000 1.029 359 V CB -0.393 31.320 31.823 -0.184 0.000 0.663 359 V HN 0.214 nan 8.190 nan 0.000 0.454 360 V N 1.021 120.860 119.914 -0.126 0.000 2.332 360 V HA -0.271 3.843 4.120 -0.010 0.000 0.248 360 V C 2.351 178.377 176.094 -0.112 0.000 1.055 360 V CA 2.320 64.574 62.300 -0.076 0.000 1.038 360 V CB -0.830 30.959 31.823 -0.057 0.000 0.651 360 V HN 0.566 nan 8.190 nan 0.000 0.450 361 N N -0.128 118.390 118.700 -0.304 0.000 2.216 361 N HA -0.141 4.592 4.740 -0.010 0.000 0.183 361 N C 1.873 177.012 175.510 -0.618 0.000 1.017 361 N CA 1.280 54.015 53.050 -0.525 0.000 0.861 361 N CB -0.288 37.515 38.487 -1.140 0.000 0.986 361 N HN 0.574 nan 8.380 nan 0.000 0.428 362 E N 0.157 120.018 120.200 -0.565 0.000 2.216 362 E HA 0.008 4.351 4.350 -0.010 0.000 0.192 362 E C 1.370 177.997 176.600 0.045 0.000 0.988 362 E CA 1.030 57.293 56.400 -0.229 0.000 0.834 362 E CB -0.245 29.276 29.700 -0.298 0.000 0.772 362 E HN 0.179 nan 8.360 nan 0.000 0.479 363 T N 0.513 115.148 114.554 0.135 0.000 2.857 363 T HA -0.002 4.342 4.350 -0.010 0.000 0.266 363 T C 1.688 176.457 174.700 0.115 0.000 1.048 363 T CA 0.997 63.233 62.100 0.225 0.000 1.139 363 T CB -0.135 68.855 68.868 0.203 0.000 0.874 363 T HN 0.136 nan 8.240 nan 0.000 0.455 364 L N 0.510 121.760 121.223 0.044 0.000 2.217 364 L HA 0.052 4.386 4.340 -0.010 0.000 0.211 364 L C 2.813 179.714 176.870 0.052 0.000 1.107 364 L CA 0.867 55.710 54.840 0.005 0.000 0.783 364 L CB -0.391 41.648 42.059 -0.034 0.000 0.919 364 L HN 0.136 nan 8.230 nan 0.000 0.442 365 R N 0.619 121.169 120.500 0.082 0.000 2.066 365 R HA -0.136 4.197 4.340 -0.010 0.000 0.232 365 R C 2.189 178.402 176.300 -0.144 0.000 1.131 365 R CA 1.406 57.498 56.100 -0.014 0.000 0.955 365 R CB -0.105 30.093 30.300 -0.170 0.000 0.851 365 R HN 0.321 nan 8.270 nan 0.000 0.432 366 L N -0.473 120.544 121.223 -0.343 0.000 2.341 366 L HA 0.047 4.380 4.340 -0.010 0.000 0.214 366 L C 0.065 176.282 176.870 -1.089 0.000 1.115 366 L CA 0.483 54.862 54.840 -0.768 0.000 0.820 366 L CB 0.305 41.795 42.059 -0.949 0.000 0.944 366 L HN 0.076 nan 8.230 nan 0.000 0.452 367 F N -0.066 119.751 119.950 -0.221 0.000 2.646 367 F HA 0.310 4.831 4.527 -0.011 0.000 0.336 367 F C -2.411 173.218 175.800 -0.284 0.000 1.437 367 F CA -2.519 55.240 58.000 -0.401 0.000 1.142 367 F CB 0.240 38.576 39.000 -1.108 0.000 1.530 367 F HN -0.196 nan 8.300 nan 0.000 0.591 368 P HA 0.156 nan 4.420 nan 0.000 0.280 368 P C 1.118 178.336 177.300 -0.136 0.000 1.386 368 P CA -0.161 62.841 63.100 -0.163 0.000 0.899 368 P CB 0.770 32.272 31.700 -0.330 0.000 1.098 369 I N 3.036 123.529 120.570 -0.129 0.000 2.185 369 I HA -0.272 3.891 4.170 -0.010 0.000 0.246 369 I C 2.107 178.163 176.117 -0.102 0.000 1.088 369 I CA 1.807 63.061 61.300 -0.076 0.000 1.347 369 I CB -2.089 35.879 38.000 -0.053 0.000 1.041 369 I HN 0.275 nan 8.210 nan 0.000 0.415 370 A N -0.675 122.057 122.820 -0.146 0.000 2.168 370 A HA -0.061 4.253 4.320 -0.010 0.000 0.215 370 A C 1.979 179.462 177.584 -0.169 0.000 1.152 370 A CA 1.112 53.056 52.037 -0.154 0.000 0.716 370 A CB -0.335 18.570 19.000 -0.157 0.000 0.794 370 A HN 0.516 nan 8.150 nan 0.000 0.465 371 M N -3.745 115.765 119.600 -0.151 0.000 2.778 371 M HA -0.323 4.151 4.480 -0.010 0.000 0.137 371 M C 0.424 176.659 176.300 -0.109 0.000 0.710 371 M CA 2.224 57.454 55.300 -0.116 0.000 0.524 371 M CB -0.819 31.699 32.600 -0.135 0.000 1.945 371 M HN 0.530 nan 8.290 nan 0.000 0.254 372 R N -0.680 119.736 120.500 -0.139 0.000 2.836 372 R HA 0.772 5.106 4.340 -0.010 0.000 0.269 372 R C -1.564 174.657 176.300 -0.133 0.000 1.010 372 R CA -0.995 55.036 56.100 -0.114 0.000 0.930 372 R CB 1.490 31.739 30.300 -0.086 0.000 1.218 372 R HN -0.070 nan 8.270 nan 0.000 0.473 373 L N 1.369 122.521 121.223 -0.119 0.000 2.329 373 L HA 0.492 4.825 4.340 -0.010 0.000 0.279 373 L C -0.220 176.579 176.870 -0.119 0.000 1.014 373 L CA -0.286 54.483 54.840 -0.119 0.000 0.814 373 L CB 1.550 43.543 42.059 -0.109 0.000 1.257 373 L HN 0.615 nan 8.230 nan 0.000 0.424 374 E N 2.102 122.232 120.200 -0.117 0.000 2.277 374 E HA 0.754 5.098 4.350 -0.010 0.000 0.266 374 E C -1.038 175.501 176.600 -0.102 0.000 0.901 374 E CA -1.018 55.317 56.400 -0.108 0.000 0.782 374 E CB 2.987 32.632 29.700 -0.093 0.000 1.228 374 E HN 0.278 nan 8.360 nan 0.000 0.424 375 R N 0.819 121.270 120.500 -0.082 0.000 2.535 375 R HA 0.296 4.629 4.340 -0.010 0.000 0.274 375 R C -1.592 174.738 176.300 0.050 0.000 1.090 375 R CA -0.450 55.633 56.100 -0.028 0.000 0.930 375 R CB 1.747 32.022 30.300 -0.043 0.000 1.223 375 R HN 0.281 nan 8.270 nan 0.000 0.441 376 V N 3.146 123.092 119.914 0.053 0.000 2.649 376 V HA 0.178 4.292 4.120 -0.010 0.000 0.292 376 V C 0.060 176.211 176.094 0.096 0.000 1.055 376 V CA -0.551 61.781 62.300 0.053 0.000 1.023 376 V CB 1.405 33.231 31.823 0.006 0.000 0.992 376 V HN 0.847 nan 8.190 nan 0.000 0.480 377 C N 5.869 125.200 119.300 0.052 0.000 2.303 377 C HA 0.348 4.801 4.460 -0.010 0.000 0.341 377 C C 1.591 176.471 174.990 -0.183 0.000 1.244 377 C CA -0.639 58.306 59.018 -0.121 0.000 1.765 377 C CB -0.577 27.155 27.740 -0.013 0.000 2.379 377 C HN 1.045 nan 8.230 nan 0.000 0.530 378 K N 2.786 123.029 120.400 -0.262 0.000 2.062 378 K HA -0.007 4.307 4.320 -0.010 0.000 0.205 378 K C 0.569 177.082 176.600 -0.146 0.000 1.051 378 K CA 1.305 57.492 56.287 -0.167 0.000 0.941 378 K CB 0.160 32.571 32.500 -0.149 0.000 0.719 378 K HN 0.792 nan 8.250 nan 0.000 0.440 379 K N 0.323 120.608 120.400 -0.192 0.000 2.477 379 K HA 0.242 4.556 4.320 -0.010 0.000 0.255 379 K C -1.462 175.060 176.600 -0.131 0.000 0.952 379 K CA -0.954 55.257 56.287 -0.126 0.000 0.826 379 K CB 1.413 33.856 32.500 -0.094 0.000 1.331 379 K HN -0.273 nan 8.250 nan 0.000 0.437 380 D N 1.836 122.203 120.400 -0.056 0.000 2.662 380 D HA 0.057 4.691 4.640 -0.010 0.000 0.237 380 D C -0.182 176.120 176.300 0.003 0.000 1.154 380 D CA 0.497 54.496 54.000 -0.002 0.000 0.861 380 D CB 0.403 41.317 40.800 0.190 0.000 1.146 380 D HN 0.424 nan 8.370 nan 0.000 0.518 381 V N 0.085 119.961 119.914 -0.064 0.000 2.789 381 V HA 0.468 4.581 4.120 -0.010 0.000 0.311 381 V C -0.107 176.042 176.094 0.092 0.000 1.073 381 V CA -1.101 61.204 62.300 0.008 0.000 0.921 381 V CB 2.379 34.183 31.823 -0.033 0.000 1.009 381 V HN 0.310 nan 8.190 nan 0.000 0.426 382 E N 2.666 122.948 120.200 0.136 0.000 2.134 382 E HA 0.679 5.023 4.350 -0.010 0.000 0.278 382 E C -1.489 175.169 176.600 0.096 0.000 0.959 382 E CA -0.593 55.897 56.400 0.150 0.000 0.783 382 E CB 1.561 31.343 29.700 0.138 0.000 1.095 382 E HN 0.744 nan 8.360 nan 0.000 0.399 383 I N 4.281 124.902 120.570 0.084 0.000 2.468 383 I HA 0.154 4.318 4.170 -0.010 0.000 0.285 383 I C -0.099 176.037 176.117 0.031 0.000 1.039 383 I CA -0.507 60.828 61.300 0.057 0.000 1.074 383 I CB 1.497 39.537 38.000 0.066 0.000 1.228 383 I HN 0.617 nan 8.210 nan 0.000 0.436 384 N N 4.938 123.650 118.700 0.020 0.000 2.707 384 N HA -0.212 4.522 4.740 -0.010 0.000 0.253 384 N C 0.745 176.269 175.510 0.024 0.000 0.998 384 N CA 0.712 53.768 53.050 0.010 0.000 0.751 384 N CB -0.622 37.857 38.487 -0.013 0.000 0.920 384 N HN 1.167 nan 8.380 nan 0.000 0.539 385 G N 0.230 109.053 108.800 0.039 0.000 2.298 385 G HA2 -0.280 3.674 3.960 -0.010 0.000 0.287 385 G HA3 -0.280 3.674 3.960 -0.010 0.000 0.287 385 G C -0.262 174.676 174.900 0.064 0.000 1.075 385 G CA 0.642 45.772 45.100 0.049 0.000 0.960 385 G HN 0.542 nan 8.290 nan 0.000 0.502 386 M N -0.458 119.192 119.600 0.082 0.000 2.365 386 M HA 0.612 5.086 4.480 -0.010 0.000 0.288 386 M C -1.439 174.952 176.300 0.153 0.000 1.152 386 M CA -1.092 54.273 55.300 0.108 0.000 0.948 386 M CB 1.576 34.215 32.600 0.066 0.000 1.729 386 M HN 0.337 nan 8.290 nan 0.000 0.487 387 F N 6.312 126.283 119.950 0.035 0.000 2.411 387 F HA 0.685 5.205 4.527 -0.011 0.000 0.350 387 F C -1.550 174.275 175.800 0.043 0.000 1.114 387 F CA -0.397 57.623 58.000 0.034 0.000 1.135 387 F CB 0.616 39.630 39.000 0.024 0.000 1.120 387 F HN 0.445 nan 8.300 nan 0.000 0.495 388 I N 8.676 128.833 120.570 -0.688 0.000 2.389 388 I HA 0.361 4.524 4.170 -0.010 0.000 0.288 388 I C -2.275 173.291 176.117 -0.919 0.000 0.999 388 I CA -2.235 58.679 61.300 -0.643 0.000 1.129 388 I CB 1.906 39.799 38.000 -0.178 0.000 1.288 388 I HN 0.457 nan 8.210 nan 0.000 0.444 389 P HA 0.174 nan 4.420 nan 0.000 0.277 389 P C -1.200 175.957 177.300 -0.237 0.000 1.240 389 P CA -0.710 62.105 63.100 -0.474 0.000 0.798 389 P CB 0.580 32.132 31.700 -0.248 0.000 0.979 390 K N 0.318 120.636 120.400 -0.138 0.000 2.469 390 K HA 0.343 4.657 4.320 -0.010 0.000 0.274 390 K C 1.125 177.676 176.600 -0.082 0.000 0.983 390 K CA 0.308 56.534 56.287 -0.103 0.000 0.974 390 K CB -0.876 31.584 32.500 -0.066 0.000 0.913 390 K HN 0.744 nan 8.250 nan 0.000 0.493 391 G N 0.269 109.029 108.800 -0.067 0.000 2.241 391 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.244 391 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.244 391 G C 0.009 174.885 174.900 -0.041 0.000 0.998 391 G CA -0.013 45.061 45.100 -0.043 0.000 0.621 391 G HN 0.539 nan 8.290 nan 0.000 0.519 392 V N 1.604 121.482 119.914 -0.061 0.000 2.686 392 V HA 0.444 4.558 4.120 -0.010 0.000 0.295 392 V C 1.019 177.098 176.094 -0.025 0.000 1.055 392 V CA -0.311 61.954 62.300 -0.058 0.000 1.050 392 V CB 1.768 33.538 31.823 -0.087 0.000 0.984 392 V HN 0.289 nan 8.190 nan 0.000 0.482 393 V N 6.261 126.152 119.914 -0.039 0.000 2.408 393 V HA 0.186 4.299 4.120 -0.010 0.000 0.267 393 V C 0.166 176.210 176.094 -0.084 0.000 1.047 393 V CA -0.296 61.976 62.300 -0.045 0.000 0.937 393 V CB 1.359 33.147 31.823 -0.058 0.000 0.999 393 V HN 0.591 nan 8.190 nan 0.000 0.472 394 V N 7.020 126.893 119.914 -0.070 0.000 2.432 394 V HA 0.335 4.448 4.120 -0.010 0.000 0.271 394 V C 0.262 176.248 176.094 -0.179 0.000 1.046 394 V CA -0.133 62.075 62.300 -0.153 0.000 0.945 394 V CB 1.318 33.010 31.823 -0.218 0.000 0.992 394 V HN 0.814 nan 8.190 nan 0.000 0.471 395 M N 6.563 126.041 119.600 -0.203 0.000 2.294 395 M HA 0.569 5.042 4.480 -0.010 0.000 0.335 395 M C -1.343 174.834 176.300 -0.205 0.000 1.079 395 M CA -0.606 54.595 55.300 -0.164 0.000 0.982 395 M CB 1.525 34.076 32.600 -0.083 0.000 1.651 395 M HN 0.458 nan 8.290 nan 0.000 0.437 396 I N 8.550 129.020 120.570 -0.165 0.000 2.297 396 I HA 0.294 4.458 4.170 -0.010 0.000 0.291 396 I C -1.833 174.220 176.117 -0.106 0.000 1.033 396 I CA -1.535 59.673 61.300 -0.152 0.000 1.253 396 I CB 1.259 39.184 38.000 -0.124 0.000 1.396 396 I HN 0.411 nan 8.210 nan 0.000 0.476 397 P HA 0.144 nan 4.420 nan 0.000 0.237 397 P C 0.543 177.831 177.300 -0.020 0.000 1.788 397 P CA 0.026 63.128 63.100 0.003 0.000 1.061 397 P CB 0.434 32.198 31.700 0.107 0.000 1.967 398 S N 0.997 116.637 115.700 -0.100 0.000 2.368 398 S HA -0.260 4.204 4.470 -0.010 0.000 0.226 398 S C 1.546 175.889 174.600 -0.427 0.000 1.044 398 S CA 1.438 59.476 58.200 -0.270 0.000 1.062 398 S CB -1.325 61.658 63.200 -0.361 0.000 0.931 398 S HN 0.417 nan 8.310 nan 0.000 0.440 399 Y N 2.124 122.210 120.300 -0.356 0.000 2.165 399 Y HA -0.215 4.328 4.550 -0.011 0.000 0.286 399 Y C 2.412 178.246 175.900 -0.109 0.000 1.155 399 Y CA 1.305 59.237 58.100 -0.280 0.000 1.164 399 Y CB -0.691 37.679 38.460 -0.149 0.000 0.978 399 Y HN 0.224 nan 8.280 nan 0.000 0.513 400 A N -0.054 122.817 122.820 0.084 0.000 1.897 400 A HA -0.085 4.229 4.320 -0.010 0.000 0.215 400 A C 2.248 179.905 177.584 0.121 0.000 1.181 400 A CA 1.485 53.594 52.037 0.120 0.000 0.620 400 A CB -1.055 18.071 19.000 0.211 0.000 0.821 400 A HN 0.528 nan 8.150 nan 0.000 0.443 401 L N -1.096 120.199 121.223 0.120 0.000 2.131 401 L HA -0.205 4.129 4.340 -0.010 0.000 0.210 401 L C 2.350 179.478 176.870 0.431 0.000 1.092 401 L CA 1.260 56.251 54.840 0.252 0.000 0.759 401 L CB -0.678 41.488 42.059 0.178 0.000 0.903 401 L HN 0.540 nan 8.230 nan 0.000 0.435 402 H N -0.404 118.685 119.070 0.032 0.000 2.545 402 H HA -0.035 4.514 4.556 -0.011 0.000 0.282 402 H C 1.241 176.242 175.328 -0.546 0.000 1.020 402 H CA 0.433 56.349 56.048 -0.220 0.000 1.243 402 H CB 0.304 29.846 29.762 -0.366 0.000 1.377 402 H HN 0.280 nan 8.280 nan 0.000 0.581 403 R N 0.479 120.923 120.500 -0.093 0.000 2.629 403 R HA 0.044 4.378 4.340 -0.010 0.000 0.386 403 R C -0.550 175.860 176.300 0.183 0.000 1.071 403 R CA -0.227 55.815 56.100 -0.096 0.000 1.104 403 R CB 0.811 30.978 30.300 -0.222 0.000 1.370 403 R HN 0.057 nan 8.270 nan 0.000 0.574 404 D N 1.547 122.213 120.400 0.443 0.000 2.339 404 D HA 0.074 4.708 4.640 -0.010 0.000 0.256 404 D C -1.682 174.825 176.300 0.346 0.000 1.214 404 D CA -2.281 51.976 54.000 0.429 0.000 0.877 404 D CB 1.594 42.747 40.800 0.588 0.000 1.111 404 D HN -0.080 nan 8.370 nan 0.000 0.478 405 P HA -0.110 nan 4.420 nan 0.000 0.229 405 P C 1.002 178.288 177.300 -0.023 0.000 1.150 405 P CA 0.865 64.011 63.100 0.077 0.000 0.765 405 P CB 0.222 31.931 31.700 0.015 0.000 0.783 406 K N -1.375 118.958 120.400 -0.113 0.000 2.228 406 K HA -0.099 4.215 4.320 -0.010 0.000 0.202 406 K C 0.973 177.246 176.600 -0.544 0.000 1.051 406 K CA 1.215 57.279 56.287 -0.373 0.000 0.960 406 K CB -0.099 32.064 32.500 -0.562 0.000 0.743 406 K HN 0.100 nan 8.250 nan 0.000 0.458 407 Y N -1.894 118.304 120.300 -0.170 0.000 2.483 407 Y HA 0.221 4.765 4.550 -0.010 0.000 0.258 407 Y C -0.438 175.000 175.900 -0.770 0.000 1.083 407 Y CA -0.450 57.321 58.100 -0.548 0.000 1.283 407 Y CB 0.552 38.545 38.460 -0.779 0.000 1.178 407 Y HN -0.001 nan 8.280 nan 0.000 0.515 408 W N 0.425 121.760 121.300 0.059 0.000 2.839 408 W HA 0.507 5.160 4.660 -0.011 0.000 0.334 408 W C -0.434 176.064 176.519 -0.034 0.000 1.064 408 W CA -1.442 55.895 57.345 -0.013 0.000 1.236 408 W CB 0.869 30.317 29.460 -0.019 0.000 1.405 408 W HN -0.298 nan 8.180 nan 0.000 0.478 409 T N -0.463 114.179 114.554 0.146 0.000 2.817 409 T HA 0.253 4.597 4.350 -0.010 0.000 0.293 409 T C 0.278 175.028 174.700 0.082 0.000 0.964 409 T CA -0.341 61.802 62.100 0.072 0.000 1.085 409 T CB 1.226 70.107 68.868 0.022 0.000 0.921 409 T HN 0.584 nan 8.240 nan 0.000 0.502 410 E N 2.491 122.727 120.200 0.059 0.000 2.291 410 E HA -0.125 4.218 4.350 -0.010 0.000 0.181 410 E C -2.018 174.608 176.600 0.044 0.000 1.480 410 E CA 0.150 56.578 56.400 0.046 0.000 0.674 410 E CB -0.553 29.169 29.700 0.037 0.000 1.108 410 E HN 0.652 nan 8.360 nan 0.000 0.357 411 P HA -0.143 nan 4.420 nan 0.000 0.225 411 P C 0.917 178.169 177.300 -0.079 0.000 1.156 411 P CA 1.127 64.222 63.100 -0.009 0.000 0.787 411 P CB 0.247 31.959 31.700 0.021 0.000 0.802 412 E N -0.750 119.433 120.200 -0.027 0.000 2.216 412 E HA -0.021 4.323 4.350 -0.010 0.000 0.192 412 E C 0.726 177.343 176.600 0.028 0.000 0.988 412 E CA 0.780 57.170 56.400 -0.016 0.000 0.834 412 E CB -0.680 29.032 29.700 0.021 0.000 0.772 412 E HN 0.127 nan 8.360 nan 0.000 0.479 413 K N 0.744 121.173 120.400 0.048 0.000 2.185 413 K HA 0.171 4.485 4.320 -0.010 0.000 0.271 413 K C -0.712 175.950 176.600 0.104 0.000 1.013 413 K CA -0.696 55.657 56.287 0.110 0.000 0.943 413 K CB 0.616 33.173 32.500 0.095 0.000 0.998 413 K HN 0.083 nan 8.250 nan 0.000 0.468 414 F N 4.598 124.546 119.950 -0.003 0.000 2.413 414 F HA 0.243 4.764 4.527 -0.011 0.000 0.359 414 F C -0.705 175.019 175.800 -0.128 0.000 1.122 414 F CA -0.478 57.453 58.000 -0.115 0.000 1.160 414 F CB 0.091 38.950 39.000 -0.236 0.000 1.146 414 F HN 0.241 nan 8.300 nan 0.000 0.514 415 L N 9.334 130.228 121.223 -0.549 0.000 2.492 415 L HA 0.312 4.646 4.340 -0.010 0.000 0.258 415 L C -1.979 174.621 176.870 -0.449 0.000 1.028 415 L CA -1.657 52.926 54.840 -0.429 0.000 0.900 415 L CB 1.582 43.548 42.059 -0.154 0.000 1.191 415 L HN 0.379 nan 8.230 nan 0.000 0.459 416 P HA -0.185 nan 4.420 nan 0.000 0.220 416 P C 1.218 178.474 177.300 -0.072 0.000 1.144 416 P CA 1.015 63.895 63.100 -0.367 0.000 0.800 416 P CB 0.341 31.740 31.700 -0.501 0.000 0.772 417 E N -0.083 120.092 120.200 -0.041 0.000 2.130 417 E HA -0.211 4.133 4.350 -0.010 0.000 0.196 417 E C 1.933 178.520 176.600 -0.023 0.000 0.998 417 E CA 1.095 57.501 56.400 0.009 0.000 0.806 417 E CB -0.510 29.191 29.700 0.002 0.000 0.738 417 E HN 0.367 nan 8.360 nan 0.000 0.459 418 R N -0.620 119.839 120.500 -0.069 0.000 2.174 418 R HA -0.175 4.159 4.340 -0.010 0.000 0.253 418 R C 1.732 177.812 176.300 -0.368 0.000 1.165 418 R CA 1.420 57.398 56.100 -0.203 0.000 0.984 418 R CB -0.383 29.759 30.300 -0.263 0.000 0.873 418 R HN 0.173 nan 8.270 nan 0.000 0.456 419 F N 0.420 120.306 119.950 -0.107 0.000 2.678 419 F HA 0.113 4.634 4.527 -0.011 0.000 0.305 419 F C 1.057 176.814 175.800 -0.072 0.000 1.090 419 F CA -0.503 57.428 58.000 -0.115 0.000 1.272 419 F CB 0.240 39.142 39.000 -0.164 0.000 1.060 419 F HN -0.114 nan 8.300 nan 0.000 0.576 420 S N 0.094 115.836 115.700 0.069 0.000 2.576 420 S HA -0.034 4.429 4.470 -0.010 0.000 0.272 420 S C 1.530 176.144 174.600 0.023 0.000 1.352 420 S CA -0.568 57.666 58.200 0.056 0.000 1.021 420 S CB 0.880 64.105 63.200 0.041 0.000 0.887 420 S HN 0.363 nan 8.310 nan 0.000 0.542 421 K N 1.280 121.696 120.400 0.026 0.000 2.152 421 K HA -0.173 4.141 4.320 -0.010 0.000 0.206 421 K C 1.841 178.436 176.600 -0.007 0.000 1.048 421 K CA 1.511 57.805 56.287 0.012 0.000 0.933 421 K CB -0.214 32.295 32.500 0.014 0.000 0.721 421 K HN 0.685 nan 8.250 nan 0.000 0.447 422 K N 0.147 120.540 120.400 -0.012 0.000 1.973 422 K HA -0.063 4.251 4.320 -0.010 0.000 0.210 422 K C 1.818 178.391 176.600 -0.045 0.000 1.045 422 K CA 1.487 57.760 56.287 -0.024 0.000 0.937 422 K CB -0.152 32.335 32.500 -0.021 0.000 0.721 422 K HN 0.178 nan 8.250 nan 0.000 0.438 423 N N 1.546 120.210 118.700 -0.061 0.000 2.409 423 N HA -0.108 4.626 4.740 -0.010 0.000 0.179 423 N C 1.603 177.030 175.510 -0.138 0.000 1.032 423 N CA 0.920 53.909 53.050 -0.101 0.000 0.898 423 N CB 0.048 38.465 38.487 -0.117 0.000 0.971 423 N HN 0.335 nan 8.380 nan 0.000 0.441 424 K N 0.903 121.234 120.400 -0.116 0.000 2.147 424 K HA -0.066 4.248 4.320 -0.010 0.000 0.205 424 K C 0.801 177.327 176.600 -0.123 0.000 1.049 424 K CA 1.411 57.615 56.287 -0.139 0.000 0.936 424 K CB 0.002 32.474 32.500 -0.047 0.000 0.722 424 K HN -0.174 nan 8.250 nan 0.000 0.446 425 D N 1.306 121.654 120.400 -0.086 0.000 2.348 425 D HA -0.090 4.543 4.640 -0.010 0.000 0.216 425 D C 1.032 177.280 176.300 -0.088 0.000 0.970 425 D CA 0.775 54.733 54.000 -0.070 0.000 0.889 425 D CB -0.169 40.606 40.800 -0.043 0.000 0.912 425 D HN 0.605 nan 8.370 nan 0.000 0.524 426 N N 0.070 118.699 118.700 -0.119 0.000 2.398 426 N HA -0.032 4.702 4.740 -0.010 0.000 0.188 426 N C 0.407 175.799 175.510 -0.198 0.000 1.122 426 N CA -0.108 52.862 53.050 -0.134 0.000 0.866 426 N CB 0.521 38.934 38.487 -0.123 0.000 0.970 426 N HN 0.111 nan 8.380 nan 0.000 0.462 427 I N 2.082 122.505 120.570 -0.244 0.000 2.517 427 I HA -0.048 4.116 4.170 -0.010 0.000 0.285 427 I C 0.248 176.233 176.117 -0.219 0.000 1.106 427 I CA -0.002 61.099 61.300 -0.332 0.000 1.402 427 I CB 0.398 38.180 38.000 -0.363 0.000 1.399 427 I HN 0.062 nan 8.210 nan 0.000 0.535 428 D N 10.000 130.246 120.400 -0.256 0.000 2.343 428 D HA 0.095 4.729 4.640 -0.010 0.000 0.255 428 D C -1.574 174.659 176.300 -0.112 0.000 1.187 428 D CA -1.617 52.286 54.000 -0.161 0.000 0.875 428 D CB 1.492 42.157 40.800 -0.225 0.000 1.136 428 D HN 0.288 nan 8.370 nan 0.000 0.469 429 P HA -0.042 nan 4.420 nan 0.000 0.247 429 P C -0.055 176.895 177.300 -0.584 0.000 1.225 429 P CA 0.530 63.444 63.100 -0.311 0.000 0.768 429 P CB -0.120 31.324 31.700 -0.427 0.000 1.020 430 Y N -1.938 118.351 120.300 -0.020 0.000 2.527 430 Y HA 0.233 4.776 4.550 -0.012 0.000 0.247 430 Y C 1.980 177.839 175.900 -0.068 0.000 1.138 430 Y CA -0.258 57.817 58.100 -0.043 0.000 1.228 430 Y CB 0.319 38.739 38.460 -0.066 0.000 1.252 430 Y HN -0.183 nan 8.280 nan 0.000 0.531 431 I N -1.392 119.181 120.570 0.005 0.000 3.172 431 I HA -0.033 4.131 4.170 -0.010 0.000 0.278 431 I C -0.029 176.239 176.117 0.252 0.000 1.174 431 I CA 0.422 61.717 61.300 -0.008 0.000 1.445 431 I CB -0.372 37.379 38.000 -0.416 0.000 1.175 431 I HN 0.030 nan 8.210 nan 0.000 0.447 432 Y N 3.556 123.907 120.300 0.085 0.000 2.477 432 Y HA 0.334 4.878 4.550 -0.010 0.000 0.349 432 Y C 0.206 176.174 175.900 0.113 0.000 0.977 432 Y CA -0.684 57.452 58.100 0.060 0.000 1.214 432 Y CB 0.397 38.936 38.460 0.132 0.000 1.124 432 Y HN 0.068 nan 8.280 nan 0.000 0.521 433 T N 4.685 119.207 114.554 -0.053 0.000 3.734 433 T HA 0.243 4.587 4.350 -0.010 0.000 0.238 433 T C -2.439 172.152 174.700 -0.183 0.000 1.205 433 T CA -1.252 60.786 62.100 -0.102 0.000 1.606 433 T CB 0.746 69.608 68.868 -0.010 0.000 0.832 433 T HN 0.437 nan 8.240 nan 0.000 0.655 434 P HA 0.196 nan 4.420 nan 0.000 0.236 434 P C 0.191 177.099 177.300 -0.652 0.000 1.177 434 P CA 0.234 63.042 63.100 -0.487 0.000 0.773 434 P CB -0.176 31.163 31.700 -0.602 0.000 0.878 435 F N -0.515 119.352 119.950 -0.139 0.000 2.698 435 F HA 0.458 4.978 4.527 -0.011 0.000 0.304 435 F C 1.631 177.383 175.800 -0.079 0.000 1.108 435 F CA 0.296 58.244 58.000 -0.087 0.000 1.263 435 F CB 0.108 39.070 39.000 -0.063 0.000 1.013 435 F HN 0.010 nan 8.300 nan 0.000 0.532 436 G N 0.704 109.513 108.800 0.015 0.000 2.598 436 G HA2 -0.020 3.934 3.960 -0.010 0.000 0.244 436 G HA3 -0.020 3.934 3.960 -0.010 0.000 0.244 436 G C -0.340 174.575 174.900 0.024 0.000 1.302 436 G CA -0.172 44.928 45.100 0.001 0.000 0.903 436 G HN 0.481 nan 8.290 nan 0.000 0.575 437 S N -1.446 114.269 115.700 0.026 0.000 2.567 437 S HA 0.789 5.252 4.470 -0.010 0.000 0.270 437 S C 0.468 175.102 174.600 0.056 0.000 1.152 437 S CA 1.264 59.490 58.200 0.043 0.000 0.835 437 S CB 0.985 64.224 63.200 0.065 0.000 1.115 437 S HN 3.016 nan 8.310 nan 0.000 0.459 438 G N 3.339 112.180 108.800 0.068 0.000 2.693 438 G HA2 -0.139 3.814 3.960 -0.010 0.000 0.226 438 G HA3 -0.139 3.814 3.960 -0.010 0.000 0.226 438 G C -2.355 172.586 174.900 0.068 0.000 1.354 438 G CA -0.095 45.039 45.100 0.056 0.000 0.873 438 G HN 0.591 nan 8.290 nan 0.000 0.562 439 P HA -0.038 nan 4.420 nan 0.000 0.220 439 P C 1.388 178.908 177.300 0.367 0.000 1.144 439 P CA 1.657 64.890 63.100 0.222 0.000 0.800 439 P CB 0.041 31.867 31.700 0.211 0.000 0.772 440 R N -0.635 119.971 120.500 0.177 0.000 2.700 440 R HA 0.100 4.434 4.340 -0.010 0.000 0.399 440 R C 0.489 176.818 176.300 0.049 0.000 1.115 440 R CA -0.371 55.799 56.100 0.116 0.000 1.058 440 R CB -0.261 29.892 30.300 -0.246 0.000 1.389 440 R HN 0.183 nan 8.270 nan 0.000 0.582 441 N N -0.525 118.217 118.700 0.070 0.000 2.322 441 N HA -0.086 4.647 4.740 -0.010 0.000 0.270 441 N C -0.276 175.258 175.510 0.041 0.000 1.286 441 N CA -0.461 52.617 53.050 0.047 0.000 0.948 441 N CB 0.138 38.655 38.487 0.051 0.000 1.164 441 N HN 0.034 nan 8.380 nan 0.000 0.551 442 C N 1.138 120.473 119.300 0.058 0.000 2.663 442 C HA 0.184 4.637 4.460 -0.010 0.000 0.379 442 C C 2.097 177.031 174.990 -0.093 0.000 1.255 442 C CA -0.709 58.332 59.018 0.037 0.000 1.503 442 C CB -2.478 25.392 27.740 0.216 0.000 2.187 442 C HN 0.658 nan 8.230 nan 0.000 0.580 443 I N 4.092 124.538 120.570 -0.208 0.000 2.850 443 I HA -0.019 4.144 4.170 -0.010 0.000 0.266 443 I C 1.835 177.487 176.117 -0.776 0.000 1.257 443 I CA 1.657 62.688 61.300 -0.449 0.000 1.465 443 I CB 0.032 37.697 38.000 -0.558 0.000 1.091 443 I HN 0.905 nan 8.210 nan 0.000 0.467 444 G N -0.235 108.251 108.800 -0.522 0.000 3.651 444 G HA2 0.029 3.983 3.960 -0.010 0.000 0.279 444 G HA3 0.029 3.983 3.960 -0.010 0.000 0.279 444 G C 1.192 176.086 174.900 -0.009 0.000 1.024 444 G CA -0.247 44.676 45.100 -0.296 0.000 0.813 444 G HN 0.274 nan 8.290 nan 0.000 0.518 445 M N 0.322 119.837 119.600 -0.142 0.000 2.088 445 M HA -0.128 4.346 4.480 -0.010 0.000 0.256 445 M C 2.537 178.653 176.300 -0.308 0.000 1.071 445 M CA 1.643 56.683 55.300 -0.432 0.000 1.097 445 M CB -0.060 32.144 32.600 -0.659 0.000 1.315 445 M HN 0.205 nan 8.290 nan 0.000 0.406 446 R N -0.942 119.502 120.500 -0.094 0.000 2.092 446 R HA -0.125 4.209 4.340 -0.010 0.000 0.231 446 R C 2.110 178.491 176.300 0.135 0.000 1.119 446 R CA 1.795 57.898 56.100 0.005 0.000 0.970 446 R CB -0.574 29.774 30.300 0.080 0.000 0.864 446 R HN 0.484 nan 8.270 nan 0.000 0.440 447 F N 1.339 121.362 119.950 0.122 0.000 2.095 447 F HA -0.222 4.299 4.527 -0.010 0.000 0.298 447 F C 2.223 178.102 175.800 0.131 0.000 1.104 447 F CA 1.638 59.751 58.000 0.188 0.000 1.232 447 F CB -0.330 38.881 39.000 0.351 0.000 0.987 447 F HN -0.015 nan 8.300 nan 0.000 0.475 448 A N 0.795 123.777 122.820 0.271 0.000 1.902 448 A HA -0.121 4.192 4.320 -0.010 0.000 0.217 448 A C 2.287 179.897 177.584 0.044 0.000 1.181 448 A CA 1.809 53.954 52.037 0.180 0.000 0.623 448 A CB -1.203 17.983 19.000 0.310 0.000 0.818 448 A HN 0.518 nan 8.150 nan 0.000 0.443 449 L N -1.807 119.414 121.223 -0.004 0.000 1.989 449 L HA -0.231 4.103 4.340 -0.010 0.000 0.211 449 L C 2.762 179.594 176.870 -0.063 0.000 1.071 449 L CA 1.882 56.706 54.840 -0.026 0.000 0.749 449 L CB -0.545 41.463 42.059 -0.085 0.000 0.890 449 L HN 0.447 nan 8.230 nan 0.000 0.431 450 M N 0.374 119.918 119.600 -0.094 0.000 2.106 450 M HA -0.272 4.201 4.480 -0.010 0.000 0.259 450 M C 1.944 178.164 176.300 -0.133 0.000 1.068 450 M CA 1.858 57.089 55.300 -0.115 0.000 1.100 450 M CB -0.913 31.636 32.600 -0.084 0.000 1.351 450 M HN 0.267 nan 8.290 nan 0.000 0.404 451 N N -0.958 117.602 118.700 -0.234 0.000 2.142 451 N HA -0.167 4.567 4.740 -0.010 0.000 0.186 451 N C 1.745 177.267 175.510 0.020 0.000 1.023 451 N CA 1.594 54.536 53.050 -0.179 0.000 0.852 451 N CB -0.029 38.227 38.487 -0.384 0.000 0.998 451 N HN 0.432 nan 8.380 nan 0.000 0.424 452 M N 0.778 120.375 119.600 -0.004 0.000 2.099 452 M HA -0.124 4.349 4.480 -0.010 0.000 0.262 452 M C 2.121 178.386 176.300 -0.058 0.000 1.067 452 M CA 1.499 56.790 55.300 -0.014 0.000 1.124 452 M CB -0.142 32.449 32.600 -0.015 0.000 1.353 452 M HN 0.058 nan 8.290 nan 0.000 0.410 453 K N 0.172 120.543 120.400 -0.049 0.000 2.032 453 K HA -0.176 4.138 4.320 -0.010 0.000 0.209 453 K C 1.871 178.449 176.600 -0.038 0.000 1.048 453 K CA 1.158 57.413 56.287 -0.052 0.000 0.927 453 K CB -0.330 32.135 32.500 -0.058 0.000 0.712 453 K HN 0.096 nan 8.250 nan 0.000 0.441 454 L N 1.037 122.251 121.223 -0.015 0.000 1.978 454 L HA -0.263 4.071 4.340 -0.010 0.000 0.218 454 L C 2.426 179.299 176.870 0.005 0.000 1.075 454 L CA 2.173 57.028 54.840 0.024 0.000 0.767 454 L CB -1.284 40.821 42.059 0.077 0.000 0.890 454 L HN 0.220 nan 8.230 nan 0.000 0.434 455 A N -1.477 121.309 122.820 -0.058 0.000 1.933 455 A HA -0.167 4.147 4.320 -0.010 0.000 0.218 455 A C 2.168 179.649 177.584 -0.171 0.000 1.175 455 A CA 1.345 53.209 52.037 -0.288 0.000 0.628 455 A CB -0.610 17.888 19.000 -0.837 0.000 0.814 455 A HN 0.336 nan 8.150 nan 0.000 0.444 456 L N -0.064 121.076 121.223 -0.138 0.000 2.017 456 L HA -0.158 4.176 4.340 -0.010 0.000 0.208 456 L C 2.467 179.333 176.870 -0.007 0.000 1.073 456 L CA 1.339 56.125 54.840 -0.089 0.000 0.745 456 L CB -1.112 40.894 42.059 -0.089 0.000 0.894 456 L HN 0.299 nan 8.230 nan 0.000 0.432 457 I N -0.634 119.936 120.570 -0.000 0.000 2.069 457 I HA -0.300 3.864 4.170 -0.010 0.000 0.237 457 I C 2.722 178.873 176.117 0.056 0.000 1.053 457 I CA 1.290 62.608 61.300 0.029 0.000 1.311 457 I CB -0.944 37.069 38.000 0.021 0.000 1.030 457 I HN 0.323 nan 8.210 nan 0.000 0.398 458 R N 0.395 120.929 120.500 0.056 0.000 2.083 458 R HA -0.135 4.199 4.340 -0.010 0.000 0.237 458 R C 2.325 178.711 176.300 0.145 0.000 1.137 458 R CA 1.080 57.230 56.100 0.084 0.000 0.951 458 R CB -1.001 29.352 30.300 0.088 0.000 0.851 458 R HN 0.263 nan 8.270 nan 0.000 0.434 459 V N 1.388 121.416 119.914 0.191 0.000 2.407 459 V HA -0.202 3.911 4.120 -0.010 0.000 0.248 459 V C 2.441 178.799 176.094 0.439 0.000 1.055 459 V CA 1.251 63.779 62.300 0.380 0.000 1.049 459 V CB -0.332 31.693 31.823 0.336 0.000 0.662 459 V HN 0.227 nan 8.190 nan 0.000 0.455 460 L N 0.366 121.749 121.223 0.268 0.000 2.131 460 L HA -0.121 4.213 4.340 -0.010 0.000 0.206 460 L C 2.733 179.704 176.870 0.169 0.000 1.087 460 L CA 1.975 56.972 54.840 0.262 0.000 0.767 460 L CB -1.148 41.010 42.059 0.164 0.000 0.917 460 L HN 0.609 nan 8.230 nan 0.000 0.441 461 Q N -1.332 118.524 119.800 0.092 0.000 2.224 461 Q HA -0.146 4.188 4.340 -0.010 0.000 0.203 461 Q C 1.302 177.266 176.000 -0.061 0.000 0.970 461 Q CA 1.240 57.057 55.803 0.023 0.000 0.865 461 Q CB -0.254 28.491 28.738 0.012 0.000 0.922 461 Q HN 0.536 nan 8.270 nan 0.000 0.445 462 N N -0.827 117.797 118.700 -0.127 0.000 2.405 462 N HA 0.130 4.864 4.740 -0.010 0.000 0.175 462 N C -0.449 174.570 175.510 -0.819 0.000 1.051 462 N CA 0.450 53.190 53.050 -0.516 0.000 0.899 462 N CB 0.433 38.490 38.487 -0.717 0.000 1.000 462 N HN 0.080 nan 8.380 nan 0.000 0.451 463 F N -0.514 119.458 119.950 0.037 0.000 2.675 463 F HA 0.460 4.980 4.527 -0.011 0.000 0.324 463 F C -0.097 175.657 175.800 -0.076 0.000 1.106 463 F CA -0.805 57.144 58.000 -0.085 0.000 0.970 463 F CB 1.787 40.663 39.000 -0.206 0.000 1.385 463 F HN -0.440 nan 8.300 nan 0.000 0.489 464 S N 0.151 115.798 115.700 -0.088 0.000 2.536 464 S HA 0.703 5.166 4.470 -0.010 0.000 0.271 464 S C -1.887 172.535 174.600 -0.296 0.000 1.134 464 S CA -0.559 57.620 58.200 -0.035 0.000 0.897 464 S CB 1.054 64.278 63.200 0.039 0.000 1.094 464 S HN 0.350 nan 8.310 nan 0.000 0.473 465 F N 2.472 122.461 119.950 0.066 0.000 2.445 465 F HA 0.491 5.012 4.527 -0.010 0.000 0.348 465 F C 0.572 176.377 175.800 0.009 0.000 1.125 465 F CA -0.720 57.300 58.000 0.033 0.000 0.983 465 F CB 1.211 40.232 39.000 0.034 0.000 1.198 465 F HN 0.119 nan 8.300 nan 0.000 0.436 466 K N 4.258 124.719 120.400 0.101 0.000 2.123 466 K HA 0.467 4.780 4.320 -0.010 0.000 0.259 466 K C -2.713 173.916 176.600 0.048 0.000 0.960 466 K CA -1.850 54.470 56.287 0.054 0.000 0.872 466 K CB 1.936 34.446 32.500 0.016 0.000 1.079 466 K HN 0.190 nan 8.250 nan 0.000 0.440 467 P HA 0.091 nan 4.420 nan 0.000 0.281 467 P C 0.177 177.482 177.300 0.009 0.000 1.252 467 P CA -0.430 62.673 63.100 0.005 0.000 0.778 467 P CB 0.437 32.119 31.700 -0.030 0.000 0.895 468 C N 3.415 122.725 119.300 0.016 0.000 2.566 468 C HA 0.460 4.913 4.460 -0.010 0.000 0.401 468 C C 2.329 177.326 174.990 0.011 0.000 2.232 468 C CA -0.392 58.631 59.018 0.008 0.000 1.808 468 C CB 0.101 27.844 27.740 0.004 0.000 2.068 468 C HN 0.675 nan 8.230 nan 0.000 0.441 469 K N 0.607 121.011 120.400 0.007 0.000 2.009 469 K HA -0.199 4.114 4.320 -0.010 0.000 0.210 469 K C 1.820 178.427 176.600 0.012 0.000 1.049 469 K CA 2.392 58.684 56.287 0.008 0.000 0.929 469 K CB -0.443 32.059 32.500 0.003 0.000 0.714 469 K HN 0.835 nan 8.250 nan 0.000 0.440 470 E N 1.041 121.247 120.200 0.010 0.000 2.494 470 E HA -0.003 4.341 4.350 -0.010 0.000 0.193 470 E C -0.737 175.876 176.600 0.021 0.000 1.074 470 E CA -0.045 56.361 56.400 0.011 0.000 0.867 470 E CB 0.109 29.810 29.700 0.002 0.000 0.924 470 E HN 0.355 nan 8.360 nan 0.000 0.502 471 T N 1.176 115.752 114.554 0.036 0.000 2.926 471 T HA 0.037 4.381 4.350 -0.010 0.000 0.307 471 T C 0.137 174.887 174.700 0.082 0.000 1.059 471 T CA -0.106 62.036 62.100 0.069 0.000 1.122 471 T CB 1.215 70.131 68.868 0.079 0.000 0.972 471 T HN 0.111 nan 8.240 nan 0.000 0.545 472 Q N 1.587 121.451 119.800 0.107 0.000 2.323 472 Q HA 0.328 4.661 4.340 -0.010 0.000 0.257 472 Q C -0.889 175.218 176.000 0.179 0.000 1.022 472 Q CA -0.056 55.803 55.803 0.093 0.000 0.919 472 Q CB 0.360 29.107 28.738 0.015 0.000 1.220 472 Q HN 0.472 nan 8.270 nan 0.000 0.427 473 I N 5.821 126.467 120.570 0.127 0.000 2.439 473 I HA 0.286 4.450 4.170 -0.010 0.000 0.285 473 I C -1.698 174.477 176.117 0.098 0.000 1.021 473 I CA -1.547 59.836 61.300 0.138 0.000 1.091 473 I CB 1.437 39.492 38.000 0.092 0.000 1.242 473 I HN 0.523 nan 8.210 nan 0.000 0.439 474 P HA 0.346 nan 4.420 nan 0.000 0.282 474 P C -0.803 176.582 177.300 0.141 0.000 1.287 474 P CA -0.740 62.463 63.100 0.172 0.000 0.792 474 P CB 0.782 32.574 31.700 0.154 0.000 1.163 475 L N 0.497 121.804 121.223 0.139 0.000 2.455 475 L HA 0.168 4.501 4.340 -0.010 0.000 0.272 475 L C 0.314 177.189 176.870 0.008 0.000 1.174 475 L CA 0.462 55.253 54.840 -0.082 0.000 0.869 475 L CB -0.600 41.216 42.059 -0.404 0.000 1.130 475 L HN 0.297 nan 8.230 nan 0.000 0.474 476 K N 3.424 123.808 120.400 -0.027 0.000 2.138 476 K HA 0.615 4.929 4.320 -0.010 0.000 0.263 476 K C -1.133 175.471 176.600 0.007 0.000 0.965 476 K CA -0.426 55.867 56.287 0.010 0.000 0.868 476 K CB 1.216 33.716 32.500 0.000 0.000 1.083 476 K HN 0.379 nan 8.250 nan 0.000 0.443 477 L N 1.698 122.950 121.223 0.048 0.000 2.334 477 L HA 0.360 4.694 4.340 -0.010 0.000 0.275 477 L C -0.213 176.670 176.870 0.021 0.000 1.036 477 L CA -0.238 54.642 54.840 0.067 0.000 0.807 477 L CB 1.598 43.719 42.059 0.103 0.000 1.231 477 L HN 0.759 nan 8.230 nan 0.000 0.438 478 S N 3.098 118.810 115.700 0.020 0.000 2.507 478 S HA 0.149 4.613 4.470 -0.010 0.000 0.299 478 S C 0.211 174.807 174.600 -0.007 0.000 1.214 478 S CA -0.537 57.664 58.200 0.001 0.000 1.137 478 S CB -0.943 62.260 63.200 0.005 0.000 1.009 478 S HN 0.461 nan 8.310 nan 0.000 0.512 479 L N 2.592 123.802 121.223 -0.021 0.000 2.391 479 L HA 0.711 5.045 4.340 -0.010 0.000 0.249 479 L C 0.750 177.587 176.870 -0.054 0.000 1.308 479 L CA -0.311 54.499 54.840 -0.049 0.000 1.209 479 L CB -1.214 40.815 42.059 -0.051 0.000 1.401 479 L HN 0.823 nan 8.230 nan 0.000 0.416 480 G N 0.213 108.994 108.800 -0.032 0.000 3.206 480 G HA2 0.497 4.451 3.960 -0.010 0.000 0.146 480 G HA3 0.497 4.451 3.960 -0.010 0.000 0.146 480 G C 0.064 175.020 174.900 0.094 0.000 1.214 480 G CA 0.004 45.101 45.100 -0.006 0.000 1.297 480 G HN 0.444 nan 8.290 nan 0.000 0.659 481 G N -0.229 108.627 108.800 0.093 0.000 2.803 481 G HA2 0.438 4.392 3.960 -0.010 0.000 0.177 481 G HA3 0.438 4.392 3.960 -0.010 0.000 0.177 481 G C 0.270 175.207 174.900 0.061 0.000 1.629 481 G CA -0.012 45.153 45.100 0.109 0.000 1.077 481 G HN 0.783 nan 8.290 nan 0.000 0.556 482 L N -0.027 121.193 121.223 -0.005 0.000 2.554 482 L HA 0.073 4.407 4.340 -0.010 0.000 0.293 482 L C 0.663 177.539 176.870 0.010 0.000 1.252 482 L CA 0.158 54.982 54.840 -0.027 0.000 0.862 482 L CB 0.301 42.347 42.059 -0.022 0.000 1.113 482 L HN 0.266 nan 8.230 nan 0.000 0.510 483 L N 5.147 126.379 121.223 0.015 0.000 2.462 483 L HA 0.155 4.489 4.340 -0.010 0.000 0.272 483 L C -0.316 176.662 176.870 0.181 0.000 1.166 483 L CA 0.334 55.219 54.840 0.075 0.000 0.880 483 L CB 0.149 42.237 42.059 0.050 0.000 1.142 483 L HN 0.728 nan 8.230 nan 0.000 0.473 484 Q N 5.401 125.312 119.800 0.185 0.000 2.435 484 Q HA 0.401 4.735 4.340 -0.010 0.000 0.282 484 Q C -2.522 173.469 176.000 -0.015 0.000 1.020 484 Q CA -1.861 53.978 55.803 0.061 0.000 0.820 484 Q CB 2.635 31.347 28.738 -0.043 0.000 1.436 484 Q HN 0.411 nan 8.270 nan 0.000 0.395 485 P HA -0.116 nan 4.420 nan 0.000 0.264 485 P C 0.022 177.217 177.300 -0.175 0.000 1.193 485 P CA 0.555 63.446 63.100 -0.349 0.000 0.763 485 P CB 0.596 31.943 31.700 -0.589 0.000 0.810 486 E N 2.777 122.915 120.200 -0.103 0.000 2.204 486 E HA -0.165 4.179 4.350 -0.010 0.000 0.195 486 E C 0.107 176.664 176.600 -0.071 0.000 0.990 486 E CA 1.169 57.531 56.400 -0.063 0.000 0.821 486 E CB -0.005 29.675 29.700 -0.034 0.000 0.750 486 E HN 0.188 nan 8.360 nan 0.000 0.477 487 K N 1.010 121.352 120.400 -0.096 0.000 2.426 487 K HA 0.351 4.665 4.320 -0.010 0.000 0.254 487 K C -2.697 173.833 176.600 -0.116 0.000 0.936 487 K CA -3.083 53.155 56.287 -0.083 0.000 0.801 487 K CB 1.868 34.332 32.500 -0.060 0.000 1.139 487 K HN -0.148 nan 8.250 nan 0.000 0.424 488 P HA -0.123 nan 4.420 nan 0.000 0.261 488 P C -0.783 176.454 177.300 -0.105 0.000 1.165 488 P CA -0.063 62.971 63.100 -0.111 0.000 0.759 488 P CB 0.305 31.959 31.700 -0.076 0.000 0.772 489 V N 5.064 124.901 119.914 -0.129 0.000 2.529 489 V HA 0.054 4.168 4.120 -0.010 0.000 0.292 489 V C 0.652 176.730 176.094 -0.027 0.000 1.028 489 V CA 0.300 62.558 62.300 -0.071 0.000 1.074 489 V CB 0.808 32.591 31.823 -0.067 0.000 0.958 489 V HN 0.233 nan 8.190 nan 0.000 0.481 490 V N 7.174 127.094 119.914 0.009 0.000 2.483 490 V HA 0.579 4.692 4.120 -0.010 0.000 0.297 490 V C -0.229 175.888 176.094 0.038 0.000 1.027 490 V CA -0.324 61.980 62.300 0.006 0.000 0.855 490 V CB 1.681 33.500 31.823 -0.007 0.000 0.995 490 V HN 0.684 nan 8.190 nan 0.000 0.424 491 L N 3.185 124.434 121.223 0.043 0.000 2.359 491 L HA 0.654 4.987 4.340 -0.010 0.000 0.256 491 L C -0.720 176.169 176.870 0.031 0.000 1.026 491 L CA -1.163 53.723 54.840 0.076 0.000 0.828 491 L CB 2.529 44.700 42.059 0.187 0.000 1.406 491 L HN 0.428 nan 8.230 nan 0.000 0.413 492 K N 0.993 121.403 120.400 0.016 0.000 2.267 492 K HA 0.435 4.749 4.320 -0.010 0.000 0.282 492 K C -1.253 175.268 176.600 -0.131 0.000 1.078 492 K CA -0.233 56.027 56.287 -0.044 0.000 0.903 492 K CB 0.956 33.439 32.500 -0.030 0.000 1.111 492 K HN 0.311 nan 8.250 nan 0.000 0.475 493 V N 5.130 124.915 119.914 -0.214 0.000 2.259 493 V HA 0.253 4.367 4.120 -0.010 0.000 0.267 493 V C -0.343 175.593 176.094 -0.264 0.000 1.051 493 V CA -0.707 61.324 62.300 -0.447 0.000 0.830 493 V CB 0.431 31.937 31.823 -0.529 0.000 1.080 493 V HN 0.756 nan 8.190 nan 0.000 0.467 494 E N 1.965 122.045 120.200 -0.199 0.000 2.216 494 E HA 0.399 4.742 4.350 -0.010 0.000 0.279 494 E C -0.049 176.581 176.600 0.050 0.000 0.997 494 E CA -0.235 56.134 56.400 -0.050 0.000 0.817 494 E CB 1.629 31.300 29.700 -0.048 0.000 1.096 494 E HN 0.560 nan 8.360 nan 0.000 0.393 495 S N 2.584 118.347 115.700 0.105 0.000 2.528 495 S HA 0.149 4.613 4.470 -0.010 0.000 0.277 495 S C 0.034 174.603 174.600 -0.051 0.000 1.297 495 S CA -0.681 57.533 58.200 0.023 0.000 1.052 495 S CB 0.260 63.458 63.200 -0.005 0.000 0.917 495 S HN 0.461 nan 8.310 nan 0.000 0.492 496 R N 0.000 120.439 120.500 -0.102 0.000 2.786 496 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 496 R CA 0.000 56.062 56.100 -0.064 0.000 0.921 496 R CB 0.000 30.273 30.300 -0.044 0.000 0.687 496 R HN 0.000 nan 8.270 nan 0.000 0.535