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 1yif_1_D DATA FIRST_RESID 2 DATA SEQUENCE KITNPVLKGF NPDPSICRAG EDYYIAVSTF EWFPGVQIHH SKDLVNWHLV DATA SEQUENCE AHPLQRVSQL DMKGNPNSGG VWAPCLSYSD GKFWLIYTDV KVVDGAWKDC DATA SEQUENCE HNYLVTCETI NGDWSEPIKL NSSGFDASLF HDTDGKKYLL NMLWDHRIDR DATA SEQUENCE HSFGGIVIQE YSDKEQKLIG KPKVIFEGTD RKLTEAPHLY HIGNYYYLLT DATA SEQUENCE AEGGTRYEHA ATIARSANIE GPYEVHPDNP ILTSWHDPGN PLQKCGHASI DATA SEQUENCE VQTHTDEWYL AHLTGRPIHP DDDSIFQQRG YCPLGRETAI QKLYWKDEWP DATA SEQUENCE YVVGGKEGSL EVDAPSIPET IFEATYPEVD EFEDSTLNIN FQTLRIPFTN DATA SEQUENCE ELGSLTQAPN HLRLFGHESL TSTFTQAFVA RRWQSLHFEA ETAVEFYPEN DATA SEQUENCE FQQAAGLVNY YNTENWTALQ VTHDEELGRI LELTICDNFS FSQPLNNKIV DATA SEQUENCE IPREVKYVYL RVNIEKDKYY YFYSFNKEDW HKIDIALESK KLSDDYIRGG DATA SEQUENCE GFFTGAFVGM QCQDTGGNHI PADFRYFRYK EK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.615 176.600 0.025 0.000 0.988 2 K CA 0.000 56.300 56.287 0.021 0.000 0.838 2 K CB 0.000 32.510 32.500 0.016 0.000 1.064 3 I N 3.374 123.971 120.570 0.046 0.000 2.325 3 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 3 I C -0.438 175.715 176.117 0.060 0.000 1.019 3 I CA 0.129 61.463 61.300 0.056 0.000 1.302 3 I CB 1.548 39.593 38.000 0.076 0.000 1.401 3 I HN 0.042 nan 8.210 nan 0.000 0.485 4 T N 5.676 120.263 114.554 0.054 0.000 2.770 4 T HA 0.293 4.643 4.350 -0.000 0.000 0.297 4 T C -0.018 174.704 174.700 0.038 0.000 0.997 4 T CA -0.734 61.394 62.100 0.046 0.000 0.949 4 T CB 0.321 69.213 68.868 0.039 0.000 0.941 4 T HN 0.399 nan 8.240 nan 0.000 0.457 5 N N 3.931 122.651 118.700 0.033 0.000 2.515 5 N HA 0.373 5.113 4.740 -0.000 0.000 0.279 5 N C -2.605 172.910 175.510 0.008 0.000 1.164 5 N CA -1.669 51.384 53.050 0.005 0.000 0.982 5 N CB 0.987 39.480 38.487 0.010 0.000 1.170 5 N HN 0.266 nan 8.380 nan 0.000 0.474 6 P HA 0.111 nan 4.420 nan 0.000 0.275 6 P C 0.920 178.165 177.300 -0.092 0.000 1.227 6 P CA -0.347 62.708 63.100 -0.075 0.000 0.781 6 P CB 1.110 32.767 31.700 -0.073 0.000 0.906 7 V N 3.283 123.095 119.914 -0.170 0.000 2.453 7 V HA -0.043 4.076 4.120 -0.000 0.000 0.247 7 V C 0.823 176.742 176.094 -0.291 0.000 1.048 7 V CA 1.379 63.555 62.300 -0.207 0.000 1.049 7 V CB -0.310 31.302 31.823 -0.352 0.000 0.672 7 V HN 0.381 nan 8.190 nan 0.000 0.457 8 L N 1.503 122.502 121.223 -0.374 0.000 2.324 8 L HA 0.410 4.750 4.340 -0.000 0.000 0.274 8 L C -0.240 176.491 176.870 -0.231 0.000 1.012 8 L CA -0.276 54.324 54.840 -0.401 0.000 0.859 8 L CB 1.181 42.844 42.059 -0.660 0.000 1.224 8 L HN 0.068 nan 8.230 nan 0.000 0.429 9 K N 1.976 122.297 120.400 -0.132 0.000 2.154 9 K HA 0.702 5.022 4.320 -0.000 0.000 0.264 9 K C 0.665 177.226 176.600 -0.064 0.000 1.008 9 K CA -0.002 56.246 56.287 -0.064 0.000 0.937 9 K CB 1.334 33.828 32.500 -0.010 0.000 1.002 9 K HN 0.703 nan 8.250 nan 0.000 0.469 10 G N 1.517 110.308 108.800 -0.015 0.000 2.741 10 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.222 10 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.222 10 G C -0.718 174.201 174.900 0.032 0.000 1.364 10 G CA -0.526 44.574 45.100 -0.001 0.000 0.866 10 G HN 0.581 nan 8.290 nan 0.000 0.555 11 F N 2.659 122.536 119.950 -0.121 0.000 2.447 11 F HA 0.360 4.887 4.527 -0.001 0.000 0.339 11 F C 0.567 176.350 175.800 -0.027 0.000 1.196 11 F CA -0.233 57.732 58.000 -0.057 0.000 0.969 11 F CB -0.601 38.365 39.000 -0.057 0.000 1.106 11 F HN 0.367 nan 8.300 nan 0.000 0.594 12 N N 7.089 125.685 118.700 -0.174 0.000 2.785 12 N HA 0.186 4.926 4.740 -0.000 0.000 0.224 12 N C -3.029 172.392 175.510 -0.148 0.000 1.448 12 N CA -0.701 52.179 53.050 -0.283 0.000 0.748 12 N CB 1.668 40.000 38.487 -0.259 0.000 1.385 12 N HN 0.254 nan 8.380 nan 0.000 0.538 13 P HA 0.307 nan 4.420 nan 0.000 0.284 13 P C -0.668 176.588 177.300 -0.075 0.000 1.292 13 P CA -0.050 63.051 63.100 0.002 0.000 0.800 13 P CB 0.742 32.533 31.700 0.152 0.000 1.188 14 D N -1.804 118.513 120.400 -0.139 0.000 2.802 14 D HA -0.124 4.516 4.640 -0.000 0.000 0.229 14 D C -1.954 174.323 176.300 -0.040 0.000 1.203 14 D CA 0.455 54.285 54.000 -0.283 0.000 0.712 14 D CB -1.445 39.053 40.800 -0.503 0.000 0.973 14 D HN 0.345 nan 8.370 nan 0.000 0.407 15 P HA 0.057 nan 4.420 nan 0.000 0.271 15 P C -0.290 177.101 177.300 0.151 0.000 1.220 15 P CA -0.009 63.113 63.100 0.038 0.000 0.768 15 P CB 1.394 33.073 31.700 -0.034 0.000 0.848 16 S N 4.327 120.112 115.700 0.142 0.000 2.622 16 S HA 0.393 4.863 4.470 -0.000 0.000 0.283 16 S C -0.246 174.473 174.600 0.198 0.000 1.197 16 S CA -0.845 57.462 58.200 0.178 0.000 1.146 16 S CB -0.546 62.772 63.200 0.195 0.000 1.007 16 S HN 0.428 nan 8.310 nan 0.000 0.478 17 I N 5.625 126.323 120.570 0.213 0.000 2.440 17 I HA 0.646 4.816 4.170 -0.000 0.000 0.294 17 I C -0.198 176.127 176.117 0.347 0.000 0.995 17 I CA -0.298 61.175 61.300 0.288 0.000 1.306 17 I CB 0.569 38.732 38.000 0.271 0.000 1.407 17 I HN 0.862 nan 8.210 nan 0.000 0.501 18 C N 6.008 125.562 119.300 0.424 0.000 3.170 18 C HA 0.640 5.100 4.460 -0.000 0.000 0.319 18 C C -0.752 174.490 174.990 0.420 0.000 1.260 18 C CA -1.027 58.247 59.018 0.427 0.000 1.374 18 C CB 1.703 29.717 27.740 0.456 0.000 1.739 18 C HN 0.983 nan 8.230 nan 0.000 0.479 19 R N 1.967 122.643 120.500 0.293 0.000 2.514 19 R HA 0.737 5.077 4.340 -0.000 0.000 0.301 19 R C -0.662 175.643 176.300 0.009 0.000 0.962 19 R CA -0.137 55.989 56.100 0.045 0.000 0.882 19 R CB 1.730 32.009 30.300 -0.035 0.000 1.143 19 R HN 1.278 nan 8.270 nan 0.000 0.452 20 A N 3.470 126.196 122.820 -0.158 0.000 2.709 20 A HA 0.559 4.879 4.320 -0.000 0.000 0.332 20 A C 0.504 177.883 177.584 -0.342 0.000 1.241 20 A CA 0.073 51.819 52.037 -0.484 0.000 0.782 20 A CB 0.599 19.216 19.000 -0.637 0.000 1.109 20 A HN 1.104 nan 8.150 nan 0.000 0.472 21 G N 1.845 110.506 108.800 -0.232 0.000 2.595 21 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.297 21 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.297 21 G C 0.422 175.148 174.900 -0.290 0.000 1.181 21 G CA 0.686 45.674 45.100 -0.187 0.000 0.963 21 G HN 0.710 nan 8.290 nan 0.000 0.541 22 E N 1.587 121.581 120.200 -0.342 0.000 2.558 22 E HA 0.240 4.590 4.350 -0.000 0.000 0.205 22 E C -0.716 175.656 176.600 -0.379 0.000 1.006 22 E CA -0.148 55.962 56.400 -0.484 0.000 0.961 22 E CB 0.524 29.895 29.700 -0.548 0.000 1.044 22 E HN 0.450 nan 8.360 nan 0.000 0.465 23 D N 0.225 120.367 120.400 -0.431 0.000 2.248 23 D HA 0.261 4.901 4.640 -0.000 0.000 0.246 23 D C -0.776 175.089 176.300 -0.725 0.000 1.027 23 D CA -0.294 53.493 54.000 -0.355 0.000 0.853 23 D CB 1.457 42.216 40.800 -0.069 0.000 1.243 23 D HN -0.022 nan 8.370 nan 0.000 0.462 24 Y N 0.787 120.830 120.300 -0.429 0.000 2.409 24 Y HA 0.408 4.958 4.550 -0.000 0.000 0.343 24 Y C -0.559 175.124 175.900 -0.362 0.000 0.973 24 Y CA -0.853 57.094 58.100 -0.255 0.000 1.064 24 Y CB 1.450 39.813 38.460 -0.162 0.000 1.207 24 Y HN 0.246 nan 8.280 nan 0.000 0.452 25 Y N 2.470 123.046 120.300 0.459 0.000 2.512 25 Y HA 0.699 5.248 4.550 -0.000 0.000 0.348 25 Y C -0.653 175.498 175.900 0.419 0.000 0.990 25 Y CA -1.251 57.117 58.100 0.446 0.000 1.033 25 Y CB 1.995 40.608 38.460 0.254 0.000 1.259 25 Y HN 0.352 nan 8.280 nan 0.000 0.461 26 I N 2.417 123.278 120.570 0.486 0.000 2.468 26 I HA 0.591 4.761 4.170 -0.000 0.000 0.285 26 I C -0.719 175.503 176.117 0.175 0.000 1.039 26 I CA -0.884 60.547 61.300 0.218 0.000 1.074 26 I CB 1.605 39.540 38.000 -0.109 0.000 1.228 26 I HN 0.741 nan 8.210 nan 0.000 0.436 27 A N 6.846 129.745 122.820 0.132 0.000 2.290 27 A HA 0.805 5.124 4.320 -0.000 0.000 0.310 27 A C -0.312 177.284 177.584 0.020 0.000 1.202 27 A CA -0.440 51.630 52.037 0.055 0.000 0.837 27 A CB 1.029 20.059 19.000 0.050 0.000 1.139 27 A HN 0.578 nan 8.150 nan 0.000 0.509 28 V N 0.550 120.443 119.914 -0.035 0.000 3.001 28 V HA 0.849 4.968 4.120 -0.000 0.000 0.314 28 V C 0.191 176.206 176.094 -0.132 0.000 1.099 28 V CA -0.396 61.854 62.300 -0.084 0.000 0.989 28 V CB 1.345 33.094 31.823 -0.124 0.000 1.040 28 V HN 1.154 nan 8.190 nan 0.000 0.434 29 S N 1.044 116.652 115.700 -0.154 0.000 2.576 29 S HA 0.431 4.900 4.470 -0.000 0.000 0.276 29 S C 0.785 175.291 174.600 -0.157 0.000 1.339 29 S CA 0.265 58.324 58.200 -0.235 0.000 1.039 29 S CB 0.982 63.925 63.200 -0.428 0.000 0.902 29 S HN 1.412 nan 8.310 nan 0.000 0.516 30 T N -1.902 112.609 114.554 -0.072 0.000 2.958 30 T HA 0.320 4.670 4.350 -0.000 0.000 0.256 30 T C 0.562 175.675 174.700 0.688 0.000 0.983 30 T CA -0.050 62.240 62.100 0.317 0.000 0.924 30 T CB -0.829 68.137 68.868 0.164 0.000 1.136 30 T HN 0.578 nan 8.240 nan 0.000 0.506 31 F N 2.570 122.744 119.950 0.373 0.000 2.426 31 F HA -0.355 4.171 4.527 -0.001 0.000 0.283 31 F C 1.919 177.845 175.800 0.210 0.000 1.467 31 F CA 1.901 60.090 58.000 0.315 0.000 1.793 31 F CB -1.208 37.958 39.000 0.277 0.000 1.994 31 F HN 0.314 nan 8.300 nan 0.000 0.187 32 E N 0.679 121.064 120.200 0.309 0.000 2.427 32 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 32 E C 0.134 176.665 176.600 -0.115 0.000 1.028 32 E CA 0.759 57.161 56.400 0.004 0.000 0.864 32 E CB -0.369 29.220 29.700 -0.185 0.000 0.813 32 E HN 0.513 nan 8.360 nan 0.000 0.514 33 W N 1.115 122.485 121.300 0.117 0.000 2.266 33 W HA 0.332 4.992 4.660 -0.000 0.000 0.317 33 W C -0.128 176.436 176.519 0.074 0.000 1.310 33 W CA -0.537 56.838 57.345 0.050 0.000 1.207 33 W CB 0.288 29.791 29.460 0.073 0.000 1.199 33 W HN -0.110 nan 8.180 nan 0.000 0.544 34 F N 6.098 126.108 119.950 0.100 0.000 2.508 34 F HA 0.521 5.047 4.527 -0.001 0.000 0.325 34 F C -1.775 173.979 175.800 -0.077 0.000 1.090 34 F CA -3.009 54.983 58.000 -0.014 0.000 0.945 34 F CB 1.426 40.395 39.000 -0.052 0.000 1.156 34 F HN 0.074 nan 8.300 nan 0.000 0.463 35 P HA 0.179 nan 4.420 nan 0.000 0.275 35 P C -0.384 176.492 177.300 -0.707 0.000 1.228 35 P CA -0.179 62.202 63.100 -1.199 0.000 0.786 35 P CB 0.814 32.059 31.700 -0.758 0.000 0.927 36 G N 1.312 109.671 108.800 -0.735 0.000 2.491 36 G HA2 0.304 4.264 3.960 -0.000 0.000 0.242 36 G HA3 0.304 4.264 3.960 -0.000 0.000 0.242 36 G C -0.118 174.620 174.900 -0.269 0.000 1.266 36 G CA -0.262 44.618 45.100 -0.365 0.000 0.844 36 G HN 0.602 nan 8.290 nan 0.000 0.571 37 V N 0.787 120.597 119.914 -0.172 0.000 3.673 37 V HA -0.188 3.932 4.120 -0.000 0.000 0.512 37 V C 0.150 176.144 176.094 -0.167 0.000 0.682 37 V CA 0.786 62.981 62.300 -0.175 0.000 2.054 37 V CB -0.459 31.221 31.823 -0.237 0.000 2.469 37 V HN 0.983 nan 8.190 nan 0.000 0.511 38 Q N 6.645 126.342 119.800 -0.173 0.000 2.261 38 Q HA 0.640 4.980 4.340 -0.000 0.000 0.252 38 Q C -0.166 175.635 176.000 -0.333 0.000 0.915 38 Q CA -0.364 55.211 55.803 -0.379 0.000 0.915 38 Q CB 2.071 30.628 28.738 -0.302 0.000 1.204 38 Q HN 0.771 nan 8.270 nan 0.000 0.421 39 I N 2.981 123.277 120.570 -0.457 0.000 2.418 39 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 39 I C -0.263 175.698 176.117 -0.260 0.000 1.008 39 I CA -0.639 60.529 61.300 -0.220 0.000 1.104 39 I CB 1.264 39.157 38.000 -0.178 0.000 1.264 39 I HN 0.492 nan 8.210 nan 0.000 0.438 40 H N 4.612 123.713 119.070 0.051 0.000 2.533 40 H HA 0.430 4.986 4.556 -0.001 0.000 0.343 40 H C -1.021 174.568 175.328 0.435 0.000 1.160 40 H CA -0.537 55.613 56.048 0.170 0.000 1.218 40 H CB 2.537 32.400 29.762 0.168 0.000 1.566 40 H HN 0.576 nan 8.280 nan 0.000 0.522 41 H N 0.569 119.819 119.070 0.301 0.000 2.679 41 H HA 0.438 4.994 4.556 -0.001 0.000 0.367 41 H C -1.177 174.054 175.328 -0.162 0.000 1.162 41 H CA -0.435 55.631 56.048 0.029 0.000 1.181 41 H CB 2.369 32.044 29.762 -0.147 0.000 1.693 41 H HN 0.592 nan 8.280 nan 0.000 0.538 42 S N 2.084 117.000 115.700 -1.307 0.000 2.567 42 S HA 0.282 4.752 4.470 -0.000 0.000 0.270 42 S C -0.364 173.758 174.600 -0.797 0.000 1.152 42 S CA -0.730 56.756 58.200 -1.190 0.000 0.835 42 S CB 1.703 63.547 63.200 -2.259 0.000 1.115 42 S HN 0.742 nan 8.310 nan 0.000 0.459 43 K N 0.987 121.137 120.400 -0.417 0.000 2.367 43 K HA 0.170 4.490 4.320 -0.000 0.000 0.198 43 K C 0.214 176.718 176.600 -0.161 0.000 1.132 43 K CA 0.940 57.136 56.287 -0.152 0.000 0.941 43 K CB 0.029 32.463 32.500 -0.110 0.000 1.052 43 K HN 0.790 nan 8.250 nan 0.000 0.507 44 D N 0.043 120.243 120.400 -0.333 0.000 2.433 44 D HA 0.105 4.745 4.640 -0.000 0.000 0.211 44 D C 0.897 176.945 176.300 -0.420 0.000 1.114 44 D CA -0.193 53.612 54.000 -0.325 0.000 0.837 44 D CB 0.044 40.693 40.800 -0.252 0.000 0.984 44 D HN 0.044 nan 8.370 nan 0.000 0.505 45 L N -0.940 119.948 121.223 -0.559 0.000 5.051 45 L HA -0.298 4.042 4.340 -0.000 0.000 0.432 45 L C 1.018 177.872 176.870 -0.026 0.000 1.055 45 L CA 0.611 55.240 54.840 -0.352 0.000 1.095 45 L CB -1.613 40.177 42.059 -0.449 0.000 1.957 45 L HN 0.103 nan 8.230 nan 0.000 0.727 46 V N -1.741 118.076 119.914 -0.162 0.000 2.521 46 V HA 0.128 4.247 4.120 -0.000 0.000 0.239 46 V C 1.149 177.275 176.094 0.053 0.000 1.053 46 V CA 1.259 63.553 62.300 -0.010 0.000 1.073 46 V CB 0.019 31.798 31.823 -0.072 0.000 0.746 46 V HN 0.337 nan 8.190 nan 0.000 0.476 47 N N -0.147 118.470 118.700 -0.138 0.000 2.426 47 N HA 0.308 5.048 4.740 -0.000 0.000 0.275 47 N C -1.487 173.975 175.510 -0.081 0.000 1.019 47 N CA -0.159 52.867 53.050 -0.040 0.000 0.941 47 N CB 1.582 39.971 38.487 -0.164 0.000 1.123 47 N HN 0.286 nan 8.380 nan 0.000 0.486 48 W N 0.134 121.551 121.300 0.195 0.000 2.929 48 W HA 0.417 5.077 4.660 -0.001 0.000 0.345 48 W C 0.139 176.829 176.519 0.285 0.000 1.151 48 W CA -0.470 57.005 57.345 0.217 0.000 1.111 48 W CB 0.952 30.466 29.460 0.089 0.000 1.449 48 W HN 0.533 nan 8.180 nan 0.000 0.572 49 H N -0.776 118.438 119.070 0.241 0.000 3.123 49 H HA 0.509 5.064 4.556 -0.000 0.000 0.346 49 H C -1.739 173.632 175.328 0.072 0.000 1.138 49 H CA -1.450 54.658 56.048 0.099 0.000 1.273 49 H CB 1.032 30.721 29.762 -0.120 0.000 1.926 49 H HN 0.403 nan 8.280 nan 0.000 0.524 50 L N 4.087 125.290 121.223 -0.032 0.000 2.477 50 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 50 L C 0.594 177.207 176.870 -0.429 0.000 1.157 50 L CA 0.414 55.031 54.840 -0.372 0.000 0.889 50 L CB 0.927 42.787 42.059 -0.332 0.000 1.158 50 L HN 0.779 nan 8.230 nan 0.000 0.473 51 V N 2.101 121.731 119.914 -0.475 0.000 3.539 51 V HA 0.812 4.932 4.120 -0.000 0.000 0.262 51 V C 0.484 176.395 176.094 -0.305 0.000 1.381 51 V CA 0.500 62.560 62.300 -0.399 0.000 1.060 51 V CB -0.368 31.207 31.823 -0.412 0.000 0.842 51 V HN 0.950 nan 8.190 nan 0.000 0.445 52 A N -0.451 122.132 122.820 -0.394 0.000 2.586 52 A HA 0.847 5.167 4.320 -0.000 0.000 0.290 52 A C -1.562 175.673 177.584 -0.580 0.000 1.086 52 A CA -0.549 51.287 52.037 -0.334 0.000 0.665 52 A CB 1.058 19.954 19.000 -0.173 0.000 1.279 52 A HN 0.558 nan 8.150 nan 0.000 0.423 53 H N 0.476 119.413 119.070 -0.221 0.000 2.808 53 H HA 0.335 4.891 4.556 -0.001 0.000 0.268 53 H C -2.360 172.755 175.328 -0.354 0.000 1.306 53 H CA -1.218 54.651 56.048 -0.299 0.000 1.565 53 H CB 1.478 31.075 29.762 -0.276 0.000 1.632 53 H HN 0.389 nan 8.280 nan 0.000 0.525 54 P HA -0.198 nan 4.420 nan 0.000 0.216 54 P C 0.047 177.031 177.300 -0.527 0.000 1.157 54 P CA 1.248 63.868 63.100 -0.801 0.000 0.880 54 P CB 0.366 31.115 31.700 -1.585 0.000 0.791 55 L N 0.282 121.175 121.223 -0.551 0.000 2.395 55 L HA 0.118 4.457 4.340 -0.000 0.000 0.268 55 L C 1.289 177.853 176.870 -0.510 0.000 1.223 55 L CA 0.262 54.805 54.840 -0.496 0.000 1.093 55 L CB -0.431 41.263 42.059 -0.609 0.000 1.349 55 L HN 0.056 nan 8.230 nan 0.000 0.427 56 Q N 1.151 120.795 119.800 -0.260 0.000 2.352 56 Q HA 0.197 4.536 4.340 -0.000 0.000 0.212 56 Q C 0.177 176.299 176.000 0.203 0.000 0.888 56 Q CA 0.162 55.886 55.803 -0.132 0.000 0.934 56 Q CB 0.763 29.484 28.738 -0.029 0.000 1.093 56 Q HN 0.563 nan 8.270 nan 0.000 0.523 57 R N 0.003 120.598 120.500 0.159 0.000 2.604 57 R HA 0.271 4.611 4.340 -0.000 0.000 0.287 57 R C 0.897 177.310 176.300 0.190 0.000 0.970 57 R CA -0.355 55.850 56.100 0.175 0.000 0.946 57 R CB 1.500 31.851 30.300 0.084 0.000 1.127 57 R HN -0.104 nan 8.270 nan 0.000 0.473 58 V N 1.157 121.132 119.914 0.101 0.000 2.490 58 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 58 V C 2.202 178.310 176.094 0.022 0.000 1.061 58 V CA 2.405 64.723 62.300 0.029 0.000 1.064 58 V CB -0.514 31.281 31.823 -0.046 0.000 0.670 58 V HN 0.942 nan 8.190 nan 0.000 0.461 59 S N -0.192 115.521 115.700 0.021 0.000 2.447 59 S HA -0.241 4.229 4.470 -0.000 0.000 0.233 59 S C 1.790 176.382 174.600 -0.013 0.000 1.006 59 S CA 1.339 59.541 58.200 0.003 0.000 0.957 59 S CB -0.284 62.924 63.200 0.013 0.000 0.773 59 S HN 0.733 nan 8.310 nan 0.000 0.507 60 Q N -0.333 119.471 119.800 0.007 0.000 2.226 60 Q HA 0.399 4.739 4.340 -0.000 0.000 0.199 60 Q C -0.323 175.663 176.000 -0.024 0.000 0.945 60 Q CA 0.402 56.197 55.803 -0.012 0.000 0.861 60 Q CB 0.193 28.907 28.738 -0.039 0.000 0.953 60 Q HN 0.445 nan 8.270 nan 0.000 0.490 61 L N 1.374 122.620 121.223 0.038 0.000 2.504 61 L HA 0.349 4.689 4.340 -0.000 0.000 0.265 61 L C -2.032 174.921 176.870 0.137 0.000 0.975 61 L CA -0.417 54.484 54.840 0.102 0.000 0.864 61 L CB 1.975 44.099 42.059 0.107 0.000 1.212 61 L HN -0.156 nan 8.230 nan 0.000 0.416 62 D N 5.206 125.639 120.400 0.056 0.000 2.460 62 D HA 0.369 5.009 4.640 -0.000 0.000 0.232 62 D C 0.089 176.392 176.300 0.005 0.000 1.079 62 D CA -0.083 53.919 54.000 0.003 0.000 0.864 62 D CB 0.903 41.698 40.800 -0.009 0.000 1.048 62 D HN 0.603 nan 8.370 nan 0.000 0.523 63 M N 2.178 121.762 119.600 -0.026 0.000 2.484 63 M HA 0.131 4.611 4.480 -0.000 0.000 0.307 63 M C 0.594 176.814 176.300 -0.133 0.000 1.149 63 M CA -0.401 54.875 55.300 -0.039 0.000 0.972 63 M CB 0.387 32.997 32.600 0.017 0.000 1.400 63 M HN 0.075 nan 8.290 nan 0.000 0.508 64 K N 1.224 121.534 120.400 -0.149 0.000 2.412 64 K HA 0.214 4.534 4.320 -0.000 0.000 0.284 64 K C 1.042 177.411 176.600 -0.385 0.000 1.046 64 K CA 1.099 57.259 56.287 -0.212 0.000 0.999 64 K CB 0.203 32.661 32.500 -0.070 0.000 0.941 64 K HN 0.456 nan 8.250 nan 0.000 0.474 65 G N 2.734 111.042 108.800 -0.820 0.000 2.195 65 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.246 65 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.246 65 G C -0.219 174.388 174.900 -0.488 0.000 0.984 65 G CA -0.082 44.326 45.100 -1.153 0.000 0.633 65 G HN 0.674 nan 8.290 nan 0.000 0.525 66 N N 2.631 121.153 118.700 -0.297 0.000 2.454 66 N HA 0.398 5.137 4.740 -0.000 0.000 0.254 66 N C -1.621 173.817 175.510 -0.119 0.000 1.228 66 N CA -0.497 52.468 53.050 -0.142 0.000 0.900 66 N CB 0.920 39.366 38.487 -0.067 0.000 1.089 66 N HN 0.302 nan 8.380 nan 0.000 0.449 67 P HA 0.030 nan 4.420 nan 0.000 0.272 67 P C -0.685 176.613 177.300 -0.003 0.000 1.240 67 P CA -0.329 62.754 63.100 -0.028 0.000 0.791 67 P CB 0.612 32.314 31.700 0.003 0.000 0.978 68 N N 0.507 119.197 118.700 -0.017 0.000 2.412 68 N HA -0.027 4.713 4.740 -0.000 0.000 0.254 68 N C 0.598 176.111 175.510 0.004 0.000 1.232 68 N CA 0.641 53.677 53.050 -0.025 0.000 0.880 68 N CB -0.484 37.982 38.487 -0.035 0.000 1.076 68 N HN 0.374 nan 8.380 nan 0.000 0.458 69 S N -1.321 114.381 115.700 0.003 0.000 3.490 69 S HA -0.139 4.331 4.470 -0.000 0.000 0.301 69 S C 0.833 175.731 174.600 0.496 0.000 1.233 69 S CA 0.952 59.168 58.200 0.026 0.000 0.914 69 S CB -1.355 61.650 63.200 -0.325 0.000 1.047 69 S HN 0.905 nan 8.310 nan 0.000 0.602 70 G N -0.023 109.037 108.800 0.434 0.000 2.695 70 G HA2 0.730 4.690 3.960 -0.000 0.000 0.213 70 G HA3 0.730 4.690 3.960 -0.000 0.000 0.213 70 G C 0.912 176.117 174.900 0.508 0.000 1.406 70 G CA 0.325 45.714 45.100 0.482 0.000 1.049 70 G HN 1.478 nan 8.290 nan 0.000 0.573 71 G N -1.616 107.333 108.800 0.248 0.000 2.556 71 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.283 71 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.283 71 G C 0.226 175.260 174.900 0.224 0.000 1.177 71 G CA 0.313 45.536 45.100 0.206 0.000 0.978 71 G HN 1.485 nan 8.290 nan 0.000 0.554 72 V N 1.643 121.657 119.914 0.166 0.000 2.403 72 V HA 0.340 4.459 4.120 -0.000 0.000 0.265 72 V C 0.728 176.691 176.094 -0.219 0.000 1.034 72 V CA 0.356 62.685 62.300 0.048 0.000 1.036 72 V CB -0.284 31.527 31.823 -0.019 0.000 1.032 72 V HN 0.466 nan 8.190 nan 0.000 0.478 73 W N 2.394 123.451 121.300 -0.406 0.000 1.945 73 W HA 0.651 5.311 4.660 -0.000 0.000 0.606 73 W C 0.875 177.185 176.519 -0.349 0.000 1.803 73 W CA -0.923 56.088 57.345 -0.556 0.000 1.990 73 W CB 0.016 29.337 29.460 -0.232 0.000 2.848 73 W HN 0.499 nan 8.180 nan 0.000 0.771 74 A N 4.173 127.036 122.820 0.073 0.000 2.561 74 A HA 0.221 4.540 4.320 -0.000 0.000 0.251 74 A C -1.981 175.708 177.584 0.174 0.000 1.062 74 A CA -0.422 51.661 52.037 0.077 0.000 0.761 74 A CB -1.305 17.821 19.000 0.210 0.000 0.986 74 A HN 0.179 nan 8.150 nan 0.000 0.510 75 P HA 0.468 nan 4.420 nan 0.000 0.283 75 P C -0.987 176.454 177.300 0.235 0.000 1.278 75 P CA -0.740 62.461 63.100 0.168 0.000 0.834 75 P CB 1.559 33.307 31.700 0.079 0.000 1.150 76 C N 2.576 122.021 119.300 0.241 0.000 2.383 76 C HA 0.611 5.071 4.460 -0.000 0.000 0.330 76 C C -0.921 174.229 174.990 0.268 0.000 1.168 76 C CA -0.540 58.642 59.018 0.275 0.000 1.374 76 C CB -0.786 27.133 27.740 0.299 0.000 2.014 76 C HN 0.516 nan 8.230 nan 0.000 0.439 77 L N 6.803 128.190 121.223 0.272 0.000 2.287 77 L HA 0.833 5.173 4.340 -0.000 0.000 0.287 77 L C 0.094 177.216 176.870 0.420 0.000 1.022 77 L CA 0.722 55.770 54.840 0.345 0.000 0.814 77 L CB 1.680 43.914 42.059 0.292 0.000 1.217 77 L HN 0.880 nan 8.230 nan 0.000 0.420 78 S N 3.573 119.593 115.700 0.534 0.000 2.661 78 S HA 0.674 5.144 4.470 -0.000 0.000 0.285 78 S C -1.313 173.649 174.600 0.603 0.000 1.138 78 S CA -0.692 57.824 58.200 0.527 0.000 0.855 78 S CB 1.565 65.068 63.200 0.505 0.000 1.136 78 S HN 0.534 nan 8.310 nan 0.000 0.484 79 Y N 0.629 121.061 120.300 0.220 0.000 2.346 79 Y HA 0.717 5.267 4.550 -0.000 0.000 0.332 79 Y C -0.550 175.270 175.900 -0.133 0.000 0.985 79 Y CA -0.083 58.018 58.100 0.002 0.000 1.112 79 Y CB 1.744 40.103 38.460 -0.168 0.000 1.170 79 Y HN 1.049 nan 8.280 nan 0.000 0.447 80 S N 3.929 119.290 115.700 -0.566 0.000 2.552 80 S HA 0.354 4.824 4.470 -0.000 0.000 0.272 80 S C -1.451 172.993 174.600 -0.260 0.000 1.150 80 S CA -0.435 57.437 58.200 -0.548 0.000 0.849 80 S CB 0.865 63.441 63.200 -1.040 0.000 1.113 80 S HN 0.820 nan 8.310 nan 0.000 0.458 81 D N 1.818 122.075 120.400 -0.239 0.000 2.811 81 D HA -0.165 4.475 4.640 -0.000 0.000 0.231 81 D C 0.812 176.988 176.300 -0.207 0.000 1.157 81 D CA 1.972 55.904 54.000 -0.114 0.000 0.716 81 D CB -1.641 39.215 40.800 0.093 0.000 1.077 81 D HN 1.643 nan 8.370 nan 0.000 0.428 82 G N 0.088 108.640 108.800 -0.413 0.000 2.160 82 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.251 82 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.251 82 G C 0.180 174.858 174.900 -0.370 0.000 1.008 82 G CA 1.145 46.038 45.100 -0.345 0.000 0.724 82 G HN 0.843 nan 8.290 nan 0.000 0.514 83 K N -1.699 118.338 120.400 -0.604 0.000 2.579 83 K HA 0.713 5.032 4.320 -0.000 0.000 0.284 83 K C -1.053 175.276 176.600 -0.452 0.000 0.990 83 K CA -1.396 54.620 56.287 -0.452 0.000 0.880 83 K CB 0.952 33.186 32.500 -0.443 0.000 1.488 83 K HN 0.002 nan 8.250 nan 0.000 0.425 84 F N 0.729 120.608 119.950 -0.117 0.000 2.385 84 F HA 0.430 4.957 4.527 -0.001 0.000 0.336 84 F C -0.600 175.245 175.800 0.077 0.000 1.100 84 F CA 0.042 58.124 58.000 0.138 0.000 1.116 84 F CB 0.876 39.950 39.000 0.123 0.000 1.166 84 F HN 0.357 nan 8.300 nan 0.000 0.511 85 W N 5.200 126.776 121.300 0.459 0.000 2.471 85 W HA 0.604 5.264 4.660 -0.001 0.000 0.318 85 W C -1.330 175.453 176.519 0.439 0.000 1.034 85 W CA -0.780 56.811 57.345 0.410 0.000 1.224 85 W CB 1.288 30.944 29.460 0.327 0.000 1.335 85 W HN 0.144 nan 8.180 nan 0.000 0.452 86 L N 5.814 127.399 121.223 0.603 0.000 2.319 86 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 86 L C -1.043 176.037 176.870 0.349 0.000 1.005 86 L CA -0.724 54.331 54.840 0.359 0.000 0.828 86 L CB 0.483 42.540 42.059 -0.003 0.000 1.227 86 L HN 0.212 nan 8.230 nan 0.000 0.415 87 I N 6.590 127.335 120.570 0.292 0.000 2.321 87 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 87 I C -0.414 175.863 176.117 0.266 0.000 0.998 87 I CA -0.410 61.021 61.300 0.218 0.000 1.227 87 I CB 0.697 38.787 38.000 0.150 0.000 1.368 87 I HN 0.680 nan 8.210 nan 0.000 0.466 88 Y N 3.073 123.443 120.300 0.117 0.000 2.609 88 Y HA 0.821 5.371 4.550 -0.000 0.000 0.342 88 Y C -0.559 175.431 175.900 0.150 0.000 1.058 88 Y CA -0.973 57.190 58.100 0.104 0.000 1.055 88 Y CB 1.442 39.932 38.460 0.051 0.000 1.292 88 Y HN 0.399 nan 8.280 nan 0.000 0.476 89 T N 1.243 115.934 114.554 0.229 0.000 2.908 89 T HA 0.327 4.677 4.350 -0.000 0.000 0.290 89 T C -1.819 172.996 174.700 0.190 0.000 1.034 89 T CA -0.622 61.541 62.100 0.105 0.000 1.010 89 T CB 1.575 70.460 68.868 0.027 0.000 1.068 89 T HN 0.671 nan 8.240 nan 0.000 0.481 90 D N 1.984 122.472 120.400 0.148 0.000 2.420 90 D HA 0.356 4.996 4.640 -0.000 0.000 0.255 90 D C -0.807 175.461 176.300 -0.053 0.000 1.185 90 D CA -0.461 53.631 54.000 0.154 0.000 0.904 90 D CB 0.775 41.774 40.800 0.331 0.000 1.102 90 D HN 0.190 nan 8.370 nan 0.000 0.534 91 V N 5.677 125.468 119.914 -0.205 0.000 2.408 91 V HA 0.175 4.294 4.120 -0.000 0.000 0.267 91 V C 1.427 177.414 176.094 -0.178 0.000 1.047 91 V CA -0.295 61.771 62.300 -0.390 0.000 0.937 91 V CB 1.339 32.626 31.823 -0.893 0.000 0.999 91 V HN 0.387 nan 8.190 nan 0.000 0.472 92 K N 3.283 123.579 120.400 -0.174 0.000 2.284 92 K HA 0.214 4.533 4.320 -0.000 0.000 0.198 92 K C 0.117 176.671 176.600 -0.077 0.000 1.048 92 K CA 0.640 56.875 56.287 -0.086 0.000 0.987 92 K CB 0.679 33.145 32.500 -0.057 0.000 0.800 92 K HN 0.470 nan 8.250 nan 0.000 0.486 93 V N 2.173 122.013 119.914 -0.122 0.000 2.483 93 V HA 0.139 4.259 4.120 -0.000 0.000 0.297 93 V C 0.606 176.651 176.094 -0.082 0.000 1.027 93 V CA -0.620 61.639 62.300 -0.069 0.000 0.855 93 V CB 1.864 33.660 31.823 -0.044 0.000 0.995 93 V HN -0.005 nan 8.190 nan 0.000 0.424 94 V N -0.763 119.163 119.914 0.019 0.000 3.528 94 V HA 0.518 4.638 4.120 -0.000 0.000 0.294 94 V C 0.137 176.306 176.094 0.125 0.000 1.404 94 V CA 0.290 62.654 62.300 0.105 0.000 1.065 94 V CB 0.167 32.126 31.823 0.228 0.000 0.904 94 V HN 0.722 nan 8.190 nan 0.000 0.435 95 D N -0.020 120.443 120.400 0.104 0.000 2.581 95 D HA 0.653 5.293 4.640 -0.000 0.000 0.232 95 D C 0.325 176.730 176.300 0.176 0.000 1.143 95 D CA 0.947 55.031 54.000 0.139 0.000 0.881 95 D CB 2.426 43.288 40.800 0.104 0.000 1.500 95 D HN 0.529 nan 8.370 nan 0.000 0.458 96 G N 0.130 109.053 108.800 0.205 0.000 2.587 96 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.212 96 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.212 96 G C 0.673 175.753 174.900 0.300 0.000 1.327 96 G CA 0.257 45.500 45.100 0.238 0.000 0.898 96 G HN 0.623 nan 8.290 nan 0.000 0.551 97 A N -1.157 121.827 122.820 0.274 0.000 1.968 97 A HA 0.284 4.603 4.320 -0.000 0.000 0.217 97 A C 1.183 178.934 177.584 0.278 0.000 1.169 97 A CA 1.529 53.641 52.037 0.126 0.000 0.638 97 A CB -0.183 18.694 19.000 -0.206 0.000 0.812 97 A HN 0.683 nan 8.150 nan 0.000 0.446 98 W N -1.523 119.991 121.300 0.358 0.000 2.497 98 W HA 0.588 5.248 4.660 -0.001 0.000 0.359 98 W C 0.239 176.732 176.519 -0.044 0.000 1.131 98 W CA -0.629 56.898 57.345 0.302 0.000 1.280 98 W CB 1.319 30.824 29.460 0.074 0.000 1.319 98 W HN -0.008 nan 8.180 nan 0.000 0.626 99 K N 1.436 121.720 120.400 -0.193 0.000 3.301 99 K HA 0.092 4.412 4.320 -0.000 0.000 0.170 99 K C -0.733 175.622 176.600 -0.408 0.000 1.061 99 K CA -0.085 55.850 56.287 -0.587 0.000 0.807 99 K CB -0.311 31.334 32.500 -1.424 0.000 0.889 99 K HN 0.184 nan 8.250 nan 0.000 0.564 100 D N 1.904 122.177 120.400 -0.211 0.000 2.570 100 D HA -0.062 4.578 4.640 -0.000 0.000 0.243 100 D C 0.158 176.209 176.300 -0.415 0.000 1.171 100 D CA 0.875 54.720 54.000 -0.258 0.000 0.879 100 D CB 0.221 40.905 40.800 -0.192 0.000 1.143 100 D HN 0.535 nan 8.370 nan 0.000 0.511 101 C N 2.374 121.346 119.300 -0.547 0.000 3.288 101 C HA 0.594 5.054 4.460 -0.000 0.000 0.318 101 C C -1.036 173.483 174.990 -0.786 0.000 1.356 101 C CA -0.936 57.724 59.018 -0.596 0.000 1.359 101 C CB 2.553 30.020 27.740 -0.455 0.000 1.688 101 C HN 0.647 nan 8.230 nan 0.000 0.467 102 H N 1.279 120.236 119.070 -0.188 0.000 2.759 102 H HA 0.521 5.076 4.556 -0.001 0.000 0.354 102 H C -1.095 173.886 175.328 -0.578 0.000 1.074 102 H CA -0.365 55.469 56.048 -0.357 0.000 1.226 102 H CB 1.794 31.349 29.762 -0.344 0.000 1.648 102 H HN 0.675 nan 8.280 nan 0.000 0.529 103 N N 2.363 120.756 118.700 -0.512 0.000 2.473 103 N HA 0.278 5.018 4.740 -0.000 0.000 0.291 103 N C -0.720 174.319 175.510 -0.785 0.000 1.083 103 N CA -0.161 52.592 53.050 -0.496 0.000 0.951 103 N CB 1.517 39.862 38.487 -0.236 0.000 1.164 103 N HN 0.449 nan 8.380 nan 0.000 0.480 104 Y N -0.058 119.992 120.300 -0.418 0.000 2.638 104 Y HA 0.583 5.133 4.550 -0.001 0.000 0.339 104 Y C -0.484 175.218 175.900 -0.330 0.000 1.084 104 Y CA -1.197 56.638 58.100 -0.441 0.000 1.068 104 Y CB 1.528 39.555 38.460 -0.721 0.000 1.294 104 Y HN 0.271 nan 8.280 nan 0.000 0.480 105 L N 2.722 124.000 121.223 0.091 0.000 2.409 105 L HA 0.888 5.227 4.340 -0.000 0.000 0.272 105 L C -1.416 175.628 176.870 0.291 0.000 0.980 105 L CA -0.824 54.125 54.840 0.181 0.000 0.826 105 L CB 1.748 43.870 42.059 0.105 0.000 1.268 105 L HN 0.474 nan 8.230 nan 0.000 0.407 106 V N 1.135 121.279 119.914 0.383 0.000 2.789 106 V HA 0.963 5.083 4.120 -0.000 0.000 0.311 106 V C -0.207 176.175 176.094 0.480 0.000 1.073 106 V CA 0.117 62.657 62.300 0.400 0.000 0.921 106 V CB 1.431 33.508 31.823 0.423 0.000 1.009 106 V HN 0.956 nan 8.190 nan 0.000 0.426 107 T N -0.194 114.530 114.554 0.282 0.000 2.926 107 T HA 0.832 5.182 4.350 -0.000 0.000 0.289 107 T C -0.637 173.883 174.700 -0.300 0.000 1.054 107 T CA -0.701 61.394 62.100 -0.009 0.000 1.015 107 T CB 1.741 70.371 68.868 -0.397 0.000 1.167 107 T HN 1.647 nan 8.240 nan 0.000 0.526 108 C N 0.702 119.608 119.300 -0.657 0.000 3.218 108 C HA 0.349 4.809 4.460 -0.000 0.000 0.420 108 C C 1.041 175.740 174.990 -0.486 0.000 0.987 108 C CA -0.426 58.112 59.018 -0.800 0.000 1.196 108 C CB 0.761 27.470 27.740 -1.718 0.000 1.576 108 C HN 1.108 nan 8.230 nan 0.000 0.594 109 E N 1.206 121.221 120.200 -0.308 0.000 2.204 109 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 109 E C 0.832 177.433 176.600 0.002 0.000 0.989 109 E CA 1.352 57.665 56.400 -0.145 0.000 0.824 109 E CB 0.202 29.825 29.700 -0.127 0.000 0.756 109 E HN 0.850 nan 8.360 nan 0.000 0.477 110 T N -2.003 112.482 114.554 -0.115 0.000 2.912 110 T HA 0.306 4.656 4.350 -0.000 0.000 0.288 110 T C 0.758 175.278 174.700 -0.300 0.000 1.030 110 T CA -0.805 61.251 62.100 -0.074 0.000 1.020 110 T CB 1.893 70.697 68.868 -0.108 0.000 1.056 110 T HN -0.173 nan 8.240 nan 0.000 0.480 111 I N 1.627 121.946 120.570 -0.418 0.000 2.394 111 I HA -0.023 4.146 4.170 -0.000 0.000 0.251 111 I C 1.307 177.344 176.117 -0.132 0.000 1.136 111 I CA 1.157 62.101 61.300 -0.594 0.000 1.425 111 I CB -0.347 37.091 38.000 -0.936 0.000 1.079 111 I HN 0.854 nan 8.210 nan 0.000 0.425 112 N N -0.827 117.798 118.700 -0.126 0.000 2.234 112 N HA 0.237 4.976 4.740 -0.000 0.000 0.227 112 N C 0.564 176.063 175.510 -0.018 0.000 1.151 112 N CA 0.192 53.228 53.050 -0.024 0.000 0.865 112 N CB -0.530 37.914 38.487 -0.072 0.000 1.066 112 N HN 0.166 nan 8.380 nan 0.000 0.515 113 G N -0.491 108.242 108.800 -0.112 0.000 2.509 113 G HA2 0.182 4.142 3.960 -0.000 0.000 0.269 113 G HA3 0.182 4.142 3.960 -0.000 0.000 0.269 113 G C -0.733 174.128 174.900 -0.064 0.000 1.416 113 G CA -0.504 44.523 45.100 -0.122 0.000 1.052 113 G HN 0.130 nan 8.290 nan 0.000 0.542 114 D N 0.436 120.794 120.400 -0.071 0.000 2.380 114 D HA 0.183 4.822 4.640 -0.000 0.000 0.230 114 D C -0.392 175.901 176.300 -0.011 0.000 1.154 114 D CA -0.005 54.007 54.000 0.019 0.000 0.859 114 D CB 0.647 41.455 40.800 0.012 0.000 1.045 114 D HN 0.168 nan 8.370 nan 0.000 0.495 115 W N 1.776 123.047 121.300 -0.049 0.000 2.137 115 W HA 0.049 4.709 4.660 -0.001 0.000 0.344 115 W C 1.558 178.062 176.519 -0.025 0.000 1.286 115 W CA -0.480 56.839 57.345 -0.042 0.000 1.240 115 W CB 0.277 29.704 29.460 -0.054 0.000 1.141 115 W HN 0.187 nan 8.180 nan 0.000 0.579 116 S N 1.158 116.971 115.700 0.188 0.000 2.606 116 S HA 0.169 4.639 4.470 -0.000 0.000 0.257 116 S C 0.060 174.746 174.600 0.144 0.000 1.327 116 S CA -0.837 57.432 58.200 0.116 0.000 0.984 116 S CB 0.612 63.854 63.200 0.070 0.000 0.941 116 S HN 0.426 nan 8.310 nan 0.000 0.576 117 E N 2.273 122.534 120.200 0.102 0.000 2.383 117 E HA 0.308 4.658 4.350 -0.000 0.000 0.264 117 E C -2.072 174.605 176.600 0.129 0.000 1.050 117 E CA -2.066 54.391 56.400 0.096 0.000 0.896 117 E CB 0.048 29.787 29.700 0.066 0.000 0.982 117 E HN 0.524 nan 8.360 nan 0.000 0.424 118 P HA 0.090 nan 4.420 nan 0.000 0.266 118 P C -0.225 177.184 177.300 0.182 0.000 1.195 118 P CA 0.337 63.541 63.100 0.173 0.000 0.768 118 P CB 0.583 32.307 31.700 0.041 0.000 0.838 119 I N 2.971 123.675 120.570 0.222 0.000 2.355 119 I HA 0.221 4.391 4.170 -0.000 0.000 0.288 119 I C 0.849 177.095 176.117 0.216 0.000 0.999 119 I CA -0.919 60.505 61.300 0.208 0.000 1.163 119 I CB 1.224 39.358 38.000 0.224 0.000 1.316 119 I HN 0.124 nan 8.210 nan 0.000 0.454 120 K N 6.333 126.848 120.400 0.192 0.000 2.416 120 K HA 0.209 4.529 4.320 -0.000 0.000 0.283 120 K C 0.213 176.831 176.600 0.030 0.000 1.037 120 K CA 0.079 56.418 56.287 0.085 0.000 0.995 120 K CB 1.118 33.657 32.500 0.066 0.000 0.938 120 K HN 0.565 nan 8.250 nan 0.000 0.475 121 L N 1.779 122.957 121.223 -0.074 0.000 2.639 121 L HA 0.124 4.464 4.340 -0.000 0.000 0.183 121 L C 0.576 177.425 176.870 -0.035 0.000 1.308 121 L CA 0.027 54.853 54.840 -0.023 0.000 0.875 121 L CB -0.167 41.851 42.059 -0.067 0.000 1.189 121 L HN 0.748 nan 8.230 nan 0.000 0.523 122 N N -2.631 116.018 118.700 -0.085 0.000 3.243 122 N HA 0.232 4.972 4.740 -0.000 0.000 0.280 122 N C -0.663 174.804 175.510 -0.073 0.000 1.545 122 N CA -0.505 52.514 53.050 -0.051 0.000 0.854 122 N CB 1.567 40.042 38.487 -0.020 0.000 1.612 122 N HN -0.094 nan 8.380 nan 0.000 0.577 123 S N -1.342 114.340 115.700 -0.031 0.000 2.817 123 S HA 0.071 4.541 4.470 -0.000 0.000 0.262 123 S C 0.856 175.428 174.600 -0.048 0.000 1.051 123 S CA 0.115 58.287 58.200 -0.047 0.000 1.185 123 S CB -0.272 62.955 63.200 0.045 0.000 1.152 123 S HN 0.675 nan 8.310 nan 0.000 0.653 124 S N 1.494 117.182 115.700 -0.021 0.000 2.493 124 S HA 0.273 4.743 4.470 -0.000 0.000 0.243 124 S C 1.051 175.639 174.600 -0.020 0.000 0.991 124 S CA 0.774 58.975 58.200 0.002 0.000 0.957 124 S CB -0.133 63.068 63.200 0.001 0.000 0.756 124 S HN 0.743 nan 8.310 nan 0.000 0.521 125 G N 0.076 108.826 108.800 -0.083 0.000 2.338 125 G HA2 0.438 4.397 3.960 -0.000 0.000 0.295 125 G HA3 0.438 4.397 3.960 -0.000 0.000 0.295 125 G C -0.660 174.130 174.900 -0.185 0.000 1.461 125 G CA -0.735 44.255 45.100 -0.183 0.000 0.817 125 G HN 0.313 nan 8.290 nan 0.000 0.556 126 F N -1.076 118.817 119.950 -0.095 0.000 2.251 126 F HA 0.724 5.251 4.527 -0.000 0.000 0.302 126 F C 0.678 176.514 175.800 0.061 0.000 1.143 126 F CA -0.174 57.788 58.000 -0.063 0.000 1.104 126 F CB 0.229 39.168 39.000 -0.102 0.000 1.516 126 F HN 0.412 nan 8.300 nan 0.000 0.511 127 D N -0.573 120.082 120.400 0.424 0.000 2.723 127 D HA -0.145 4.495 4.640 -0.000 0.000 0.236 127 D C -0.139 176.242 176.300 0.135 0.000 1.138 127 D CA 0.810 54.995 54.000 0.309 0.000 0.676 127 D CB -1.490 39.492 40.800 0.305 0.000 1.069 127 D HN 0.929 nan 8.370 nan 0.000 0.430 128 A N -0.086 122.804 122.820 0.116 0.000 2.462 128 A HA 0.540 4.860 4.320 -0.000 0.000 0.243 128 A C 0.679 178.335 177.584 0.119 0.000 1.076 128 A CA 0.469 52.547 52.037 0.067 0.000 0.773 128 A CB 1.022 20.037 19.000 0.025 0.000 1.010 128 A HN 0.246 nan 8.150 nan 0.000 0.493 129 S N 0.620 116.383 115.700 0.106 0.000 2.546 129 S HA 0.521 4.991 4.470 -0.000 0.000 0.272 129 S C -1.464 173.203 174.600 0.112 0.000 1.140 129 S CA -0.538 57.767 58.200 0.176 0.000 0.920 129 S CB 0.978 64.343 63.200 0.276 0.000 1.083 129 S HN 1.027 nan 8.310 nan 0.000 0.476 130 L N 5.218 126.491 121.223 0.084 0.000 2.272 130 L HA 0.694 5.033 4.340 -0.000 0.000 0.289 130 L C -1.102 175.718 176.870 -0.084 0.000 1.032 130 L CA -0.374 54.426 54.840 -0.067 0.000 0.810 130 L CB 0.737 42.682 42.059 -0.190 0.000 1.205 130 L HN 0.661 nan 8.230 nan 0.000 0.422 131 F N 4.514 124.337 119.950 -0.212 0.000 2.427 131 F HA 0.463 4.989 4.527 -0.001 0.000 0.346 131 F C -0.667 175.004 175.800 -0.215 0.000 1.120 131 F CA -0.492 57.431 58.000 -0.128 0.000 1.033 131 F CB 0.661 39.679 39.000 0.029 0.000 1.126 131 F HN 0.581 nan 8.300 nan 0.000 0.462 132 H N 4.142 122.864 119.070 -0.579 0.000 2.685 132 H HA 0.238 4.794 4.556 -0.001 0.000 0.286 132 H C -0.489 174.339 175.328 -0.834 0.000 1.102 132 H CA -0.645 55.051 56.048 -0.587 0.000 1.254 132 H CB 0.491 30.037 29.762 -0.360 0.000 1.397 132 H HN 0.520 nan 8.280 nan 0.000 0.473 133 D N 0.899 120.885 120.400 -0.690 0.000 2.344 133 D HA -0.035 4.605 4.640 -0.000 0.000 0.244 133 D C 1.244 177.537 176.300 -0.012 0.000 1.134 133 D CA -0.140 53.679 54.000 -0.302 0.000 0.930 133 D CB 1.117 42.026 40.800 0.182 0.000 1.175 133 D HN 0.630 nan 8.370 nan 0.000 0.437 134 T N -1.498 113.127 114.554 0.119 0.000 3.098 134 T HA -0.140 4.209 4.350 -0.000 0.000 0.266 134 T C 0.739 175.470 174.700 0.052 0.000 1.145 134 T CA 0.775 62.901 62.100 0.043 0.000 1.092 134 T CB -0.128 68.701 68.868 -0.064 0.000 0.908 134 T HN 0.442 nan 8.240 nan 0.000 0.526 135 D N -0.018 120.442 120.400 0.101 0.000 2.363 135 D HA 0.280 4.919 4.640 -0.000 0.000 0.214 135 D C 1.583 177.912 176.300 0.047 0.000 1.093 135 D CA 0.275 54.326 54.000 0.085 0.000 0.837 135 D CB -0.458 40.423 40.800 0.135 0.000 0.948 135 D HN 0.492 nan 8.370 nan 0.000 0.507 136 G N 0.288 109.101 108.800 0.021 0.000 2.195 136 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.246 136 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.246 136 G C 0.216 175.093 174.900 -0.038 0.000 0.984 136 G CA 0.033 45.127 45.100 -0.009 0.000 0.633 136 G HN 0.435 nan 8.290 nan 0.000 0.525 137 K N 0.758 121.139 120.400 -0.032 0.000 2.185 137 K HA 0.552 4.871 4.320 -0.000 0.000 0.271 137 K C 0.147 176.599 176.600 -0.247 0.000 1.013 137 K CA -0.069 56.129 56.287 -0.148 0.000 0.943 137 K CB 0.815 33.241 32.500 -0.122 0.000 0.998 137 K HN 0.204 nan 8.250 nan 0.000 0.468 138 K N 2.147 122.303 120.400 -0.406 0.000 2.316 138 K HA 0.400 4.720 4.320 -0.000 0.000 0.251 138 K C -1.258 175.067 176.600 -0.458 0.000 0.934 138 K CA -0.778 55.296 56.287 -0.354 0.000 0.802 138 K CB 1.457 33.814 32.500 -0.238 0.000 1.171 138 K HN 0.396 nan 8.250 nan 0.000 0.426 139 Y N 0.863 121.161 120.300 -0.003 0.000 2.492 139 Y HA 0.393 4.943 4.550 -0.001 0.000 0.346 139 Y C -0.829 175.108 175.900 0.061 0.000 0.997 139 Y CA -1.191 56.966 58.100 0.095 0.000 1.025 139 Y CB 1.668 40.242 38.460 0.190 0.000 1.263 139 Y HN 0.350 nan 8.280 nan 0.000 0.454 140 L N 4.048 125.391 121.223 0.201 0.000 2.282 140 L HA 0.655 4.995 4.340 -0.000 0.000 0.288 140 L C -1.440 175.488 176.870 0.096 0.000 1.033 140 L CA -0.301 54.599 54.840 0.099 0.000 0.807 140 L CB 0.656 42.747 42.059 0.052 0.000 1.209 140 L HN 0.588 nan 8.230 nan 0.000 0.423 141 L N 5.879 127.141 121.223 0.064 0.000 2.330 141 L HA 0.708 5.047 4.340 -0.000 0.000 0.271 141 L C -0.581 176.288 176.870 -0.001 0.000 1.013 141 L CA -0.600 54.251 54.840 0.019 0.000 0.816 141 L CB 1.836 43.887 42.059 -0.013 0.000 1.287 141 L HN 0.850 nan 8.230 nan 0.000 0.435 142 N N 1.319 120.002 118.700 -0.029 0.000 3.265 142 N HA 0.276 5.015 4.740 -0.000 0.000 0.235 142 N C -1.368 174.091 175.510 -0.085 0.000 1.343 142 N CA -0.892 52.126 53.050 -0.052 0.000 0.904 142 N CB 1.487 39.945 38.487 -0.048 0.000 1.492 142 N HN 0.433 nan 8.380 nan 0.000 0.504 143 M N -0.196 119.315 119.600 -0.148 0.000 2.255 143 M HA 0.510 4.990 4.480 -0.000 0.000 0.336 143 M C -0.719 175.458 176.300 -0.205 0.000 1.135 143 M CA -0.417 54.780 55.300 -0.172 0.000 1.145 143 M CB 0.242 32.710 32.600 -0.220 0.000 1.473 143 M HN 0.513 nan 8.290 nan 0.000 0.462 144 L N 4.352 125.487 121.223 -0.147 0.000 2.257 144 L HA 0.417 4.756 4.340 -0.000 0.000 0.290 144 L C -1.484 175.305 176.870 -0.134 0.000 1.044 144 L CA -0.019 54.751 54.840 -0.117 0.000 0.810 144 L CB 0.655 42.654 42.059 -0.100 0.000 1.193 144 L HN 0.838 nan 8.230 nan 0.000 0.425 145 W N 6.312 127.445 121.300 -0.277 0.000 2.335 145 W HA 0.213 4.873 4.660 -0.001 0.000 0.306 145 W C -0.745 175.674 176.519 -0.166 0.000 1.216 145 W CA -0.422 56.762 57.345 -0.268 0.000 1.237 145 W CB 1.223 30.562 29.460 -0.201 0.000 1.243 145 W HN 0.548 nan 8.180 nan 0.000 0.493 146 D N 5.387 125.334 120.400 -0.754 0.000 2.392 146 D HA -0.002 4.637 4.640 -0.000 0.000 0.228 146 D C 1.387 177.198 176.300 -0.815 0.000 1.074 146 D CA -0.094 53.529 54.000 -0.628 0.000 0.838 146 D CB 0.730 41.205 40.800 -0.542 0.000 1.067 146 D HN 0.569 nan 8.370 nan 0.000 0.511 147 H N 2.800 121.517 119.070 -0.589 0.000 2.535 147 H HA 0.145 4.701 4.556 -0.001 0.000 0.273 147 H C 0.069 175.062 175.328 -0.558 0.000 0.983 147 H CA -0.090 55.542 56.048 -0.694 0.000 1.238 147 H CB 0.207 29.231 29.762 -1.229 0.000 1.412 147 H HN 0.164 nan 8.280 nan 0.000 0.562 148 R N 1.257 121.257 120.500 -0.832 0.000 2.538 148 R HA -0.011 4.329 4.340 -0.000 0.000 0.282 148 R C 1.308 177.426 176.300 -0.303 0.000 1.009 148 R CA -0.349 55.449 56.100 -0.504 0.000 1.063 148 R CB 0.892 30.921 30.300 -0.451 0.000 0.945 148 R HN 0.141 nan 8.270 nan 0.000 0.414 149 I N 1.989 122.443 120.570 -0.194 0.000 2.151 149 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 149 I C 1.089 177.147 176.117 -0.098 0.000 1.080 149 I CA 1.628 62.856 61.300 -0.121 0.000 1.339 149 I CB -0.646 37.315 38.000 -0.067 0.000 1.039 149 I HN 0.590 nan 8.210 nan 0.000 0.409 150 D N 1.568 121.911 120.400 -0.095 0.000 2.323 150 D HA 0.073 4.713 4.640 -0.000 0.000 0.239 150 D C 0.532 176.797 176.300 -0.060 0.000 1.129 150 D CA 0.326 54.286 54.000 -0.067 0.000 0.865 150 D CB 0.244 41.011 40.800 -0.055 0.000 0.913 150 D HN 0.433 nan 8.370 nan 0.000 0.517 151 R N 0.436 120.883 120.500 -0.089 0.000 2.740 151 R HA 0.208 4.547 4.340 -0.000 0.000 0.273 151 R C -0.262 176.011 176.300 -0.045 0.000 0.998 151 R CA -0.889 55.183 56.100 -0.048 0.000 0.900 151 R CB 1.392 31.590 30.300 -0.170 0.000 1.223 151 R HN 0.115 nan 8.270 nan 0.000 0.466 152 H N 0.534 119.513 119.070 -0.152 0.000 2.848 152 H HA 0.092 4.648 4.556 -0.001 0.000 0.341 152 H C 0.152 175.338 175.328 -0.236 0.000 1.060 152 H CA -0.379 55.590 56.048 -0.131 0.000 1.444 152 H CB 0.513 30.239 29.762 -0.060 0.000 1.446 152 H HN 0.524 nan 8.280 nan 0.000 0.583 153 S N 2.115 117.645 115.700 -0.283 0.000 2.402 153 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 153 S C 0.486 174.592 174.600 -0.824 0.000 1.030 153 S CA 0.902 58.563 58.200 -0.899 0.000 1.003 153 S CB -0.300 62.067 63.200 -1.388 0.000 0.813 153 S HN 0.522 nan 8.310 nan 0.000 0.477 154 F N 1.612 121.354 119.950 -0.347 0.000 2.406 154 F HA 0.390 4.917 4.527 -0.001 0.000 0.358 154 F C 1.425 177.036 175.800 -0.314 0.000 1.161 154 F CA -0.841 57.042 58.000 -0.196 0.000 1.185 154 F CB 0.407 39.399 39.000 -0.012 0.000 1.421 154 F HN 0.072 nan 8.300 nan 0.000 0.576 155 G N 1.836 110.478 108.800 -0.264 0.000 3.124 155 G HA2 0.416 4.375 3.960 -0.000 0.000 0.212 155 G HA3 0.416 4.375 3.960 -0.000 0.000 0.212 155 G C 0.709 175.498 174.900 -0.185 0.000 1.181 155 G CA 0.374 45.288 45.100 -0.309 0.000 0.803 155 G HN 1.023 nan 8.290 nan 0.000 0.529 156 G N -0.391 108.348 108.800 -0.103 0.000 2.498 156 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.651 156 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.651 156 G C -0.878 173.998 174.900 -0.040 0.000 1.284 156 G CA -0.825 44.227 45.100 -0.079 0.000 0.950 156 G HN 0.286 nan 8.290 nan 0.000 0.511 157 I N 1.397 121.962 120.570 -0.009 0.000 2.321 157 I HA 0.524 4.693 4.170 -0.000 0.000 0.291 157 I C 1.058 177.168 176.117 -0.012 0.000 0.998 157 I CA -0.804 60.497 61.300 0.002 0.000 1.227 157 I CB 0.530 38.559 38.000 0.048 0.000 1.368 157 I HN 0.926 nan 8.210 nan 0.000 0.466 158 V N 5.736 125.635 119.914 -0.026 0.000 2.850 158 V HA 0.725 4.844 4.120 -0.000 0.000 0.315 158 V C -0.370 175.721 176.094 -0.006 0.000 1.064 158 V CA -0.752 61.539 62.300 -0.014 0.000 0.979 158 V CB 2.716 34.530 31.823 -0.015 0.000 1.039 158 V HN 0.659 nan 8.190 nan 0.000 0.452 159 I N 1.688 122.266 120.570 0.014 0.000 2.769 159 I HA 0.661 4.830 4.170 -0.000 0.000 0.298 159 I C -1.065 175.108 176.117 0.093 0.000 1.128 159 I CA -0.458 60.870 61.300 0.046 0.000 1.031 159 I CB 2.153 40.156 38.000 0.006 0.000 1.235 159 I HN 1.015 nan 8.210 nan 0.000 0.423 160 Q N 5.332 125.225 119.800 0.156 0.000 2.327 160 Q HA 0.245 4.584 4.340 -0.000 0.000 0.265 160 Q C -1.506 174.620 176.000 0.210 0.000 0.993 160 Q CA -0.674 55.225 55.803 0.160 0.000 0.885 160 Q CB 2.090 30.887 28.738 0.099 0.000 1.379 160 Q HN 0.701 nan 8.270 nan 0.000 0.408 161 E N 2.529 122.833 120.200 0.172 0.000 2.384 161 E HA -0.008 4.342 4.350 -0.000 0.000 0.266 161 E C -1.563 175.030 176.600 -0.012 0.000 1.012 161 E CA -0.024 56.348 56.400 -0.047 0.000 0.901 161 E CB 0.579 30.180 29.700 -0.164 0.000 0.967 161 E HN 0.485 nan 8.360 nan 0.000 0.435 162 Y N 3.365 123.555 120.300 -0.184 0.000 2.331 162 Y HA 0.232 4.782 4.550 -0.000 0.000 0.338 162 Y C -0.514 175.319 175.900 -0.112 0.000 0.992 162 Y CA -0.663 57.375 58.100 -0.104 0.000 1.121 162 Y CB 1.555 39.967 38.460 -0.080 0.000 1.184 162 Y HN 0.362 nan 8.280 nan 0.000 0.469 163 S N 4.803 120.083 115.700 -0.700 0.000 2.416 163 S HA 0.065 4.535 4.470 -0.000 0.000 0.287 163 S C 0.805 174.942 174.600 -0.772 0.000 1.139 163 S CA -0.487 57.387 58.200 -0.543 0.000 1.058 163 S CB 0.101 63.109 63.200 -0.320 0.000 0.967 163 S HN 0.955 nan 8.310 nan 0.000 0.495 164 D N 4.665 124.826 120.400 -0.398 0.000 2.144 164 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 164 D C 1.602 177.883 176.300 -0.033 0.000 0.978 164 D CA 1.415 55.377 54.000 -0.063 0.000 0.833 164 D CB 0.252 41.172 40.800 0.199 0.000 0.961 164 D HN 0.382 nan 8.370 nan 0.000 0.470 165 K N 0.409 120.764 120.400 -0.074 0.000 2.031 165 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 165 K C 2.028 178.595 176.600 -0.054 0.000 1.049 165 K CA 0.978 57.241 56.287 -0.041 0.000 0.939 165 K CB -0.361 32.114 32.500 -0.041 0.000 0.717 165 K HN 0.393 nan 8.250 nan 0.000 0.438 166 E N 0.957 121.094 120.200 -0.105 0.000 2.481 166 E HA -0.013 4.337 4.350 -0.000 0.000 0.195 166 E C -0.411 176.143 176.600 -0.078 0.000 1.047 166 E CA -0.144 56.206 56.400 -0.084 0.000 0.867 166 E CB 0.077 29.721 29.700 -0.093 0.000 0.858 166 E HN 0.203 nan 8.360 nan 0.000 0.513 167 Q N 0.423 120.150 119.800 -0.123 0.000 2.451 167 Q HA -0.242 4.098 4.340 -0.000 0.000 0.305 167 Q C -0.792 175.231 176.000 0.039 0.000 1.345 167 Q CA 1.029 56.828 55.803 -0.005 0.000 0.854 167 Q CB -1.627 27.177 28.738 0.111 0.000 1.162 167 Q HN 0.352 nan 8.270 nan 0.000 0.440 168 K N -1.820 118.493 120.400 -0.145 0.000 2.642 168 K HA 0.606 4.925 4.320 -0.000 0.000 0.290 168 K C -1.089 175.490 176.600 -0.036 0.000 1.006 168 K CA -1.165 55.137 56.287 0.025 0.000 0.869 168 K CB 0.950 33.456 32.500 0.012 0.000 1.499 168 K HN 0.013 nan 8.250 nan 0.000 0.403 169 L N 2.810 124.097 121.223 0.106 0.000 2.380 169 L HA 0.424 4.764 4.340 -0.000 0.000 0.273 169 L C 0.348 177.227 176.870 0.015 0.000 1.138 169 L CA -0.694 54.203 54.840 0.094 0.000 0.832 169 L CB 0.280 42.409 42.059 0.117 0.000 1.124 169 L HN 0.592 nan 8.230 nan 0.000 0.454 170 I N -0.715 119.850 120.570 -0.009 0.000 3.023 170 I HA 0.930 5.100 4.170 -0.000 0.000 0.312 170 I C 0.755 176.876 176.117 0.007 0.000 1.056 170 I CA -0.505 60.785 61.300 -0.018 0.000 1.033 170 I CB 1.685 39.654 38.000 -0.052 0.000 1.233 170 I HN 0.713 nan 8.210 nan 0.000 0.462 171 G N 2.664 111.467 108.800 0.006 0.000 2.547 171 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.271 171 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.271 171 G C -0.553 174.361 174.900 0.025 0.000 1.209 171 G CA -0.152 44.959 45.100 0.018 0.000 0.959 171 G HN 0.827 nan 8.290 nan 0.000 0.563 172 K N 1.438 121.857 120.400 0.032 0.000 2.422 172 K HA 0.568 4.887 4.320 -0.000 0.000 0.251 172 K C -2.369 174.254 176.600 0.039 0.000 0.933 172 K CA -1.522 54.784 56.287 0.030 0.000 0.798 172 K CB 2.463 34.977 32.500 0.023 0.000 1.238 172 K HN 0.528 nan 8.250 nan 0.000 0.428 173 P HA 0.253 nan 4.420 nan 0.000 0.276 173 P C -1.031 176.284 177.300 0.025 0.000 1.244 173 P CA -0.370 62.752 63.100 0.036 0.000 0.801 173 P CB 0.757 32.474 31.700 0.028 0.000 1.006 174 K N -0.380 120.033 120.400 0.023 0.000 2.542 174 K HA 0.451 4.770 4.320 -0.000 0.000 0.259 174 K C -1.219 175.387 176.600 0.009 0.000 0.932 174 K CA -1.096 55.199 56.287 0.013 0.000 0.820 174 K CB 1.185 33.695 32.500 0.016 0.000 1.345 174 K HN 0.022 nan 8.250 nan 0.000 0.432 175 V N 3.943 123.859 119.914 0.003 0.000 2.521 175 V HA 0.077 4.197 4.120 -0.000 0.000 0.286 175 V C 1.192 177.306 176.094 0.033 0.000 1.034 175 V CA -0.040 62.263 62.300 0.004 0.000 1.045 175 V CB 0.239 32.054 31.823 -0.014 0.000 0.974 175 V HN 0.882 nan 8.190 nan 0.000 0.480 176 I N 1.078 121.681 120.570 0.054 0.000 4.227 176 I HA 0.524 4.694 4.170 -0.000 0.000 0.334 176 I C -0.041 176.212 176.117 0.227 0.000 1.341 176 I CA 0.321 61.691 61.300 0.117 0.000 1.123 176 I CB 0.667 38.717 38.000 0.084 0.000 1.097 176 I HN 0.450 nan 8.210 nan 0.000 0.399 177 F N 1.647 121.565 119.950 -0.054 0.000 2.635 177 F HA 0.407 4.933 4.527 -0.001 0.000 0.314 177 F C -0.241 175.534 175.800 -0.042 0.000 1.119 177 F CA -0.850 57.115 58.000 -0.058 0.000 1.000 177 F CB 1.930 40.827 39.000 -0.172 0.000 1.278 177 F HN -0.059 nan 8.300 nan 0.000 0.446 178 E N 3.063 122.887 120.200 -0.625 0.000 2.583 178 E HA 0.428 4.778 4.350 -0.000 0.000 0.213 178 E C 0.653 176.846 176.600 -0.677 0.000 0.989 178 E CA 0.181 56.289 56.400 -0.487 0.000 0.991 178 E CB 0.765 30.322 29.700 -0.238 0.000 1.040 178 E HN 1.001 nan 8.360 nan 0.000 0.481 179 G N 1.524 109.427 108.800 -1.496 0.000 2.782 179 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.228 179 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.228 179 G C 0.237 174.873 174.900 -0.441 0.000 1.372 179 G CA -0.271 44.292 45.100 -0.895 0.000 0.862 179 G HN 0.217 nan 8.290 nan 0.000 0.547 180 T N -3.635 110.809 114.554 -0.183 0.000 2.819 180 T HA 0.606 4.956 4.350 -0.000 0.000 0.271 180 T C 1.371 176.003 174.700 -0.113 0.000 0.986 180 T CA 0.843 62.882 62.100 -0.101 0.000 0.989 180 T CB 1.370 70.219 68.868 -0.031 0.000 1.396 180 T HN 1.163 nan 8.240 nan 0.000 0.597 181 D N -0.739 119.602 120.400 -0.098 0.000 2.378 181 D HA -0.087 4.553 4.640 -0.000 0.000 0.222 181 D C 1.767 177.986 176.300 -0.135 0.000 0.980 181 D CA 0.345 54.276 54.000 -0.114 0.000 0.907 181 D CB -0.307 40.434 40.800 -0.099 0.000 0.899 181 D HN 0.467 nan 8.370 nan 0.000 0.527 182 R N 0.768 121.191 120.500 -0.128 0.000 2.148 182 R HA -0.024 4.316 4.340 -0.000 0.000 0.223 182 R C 0.457 176.665 176.300 -0.153 0.000 1.088 182 R CA 0.509 56.519 56.100 -0.149 0.000 0.985 182 R CB -0.094 30.136 30.300 -0.117 0.000 0.880 182 R HN 0.016 nan 8.270 nan 0.000 0.451 183 K N -2.173 118.142 120.400 -0.142 0.000 1.800 183 K HA -0.275 4.045 4.320 -0.000 0.000 0.567 183 K C -0.079 176.382 176.600 -0.230 0.000 1.766 183 K CA 1.056 57.251 56.287 -0.152 0.000 0.996 183 K CB -0.931 31.480 32.500 -0.148 0.000 1.627 183 K HN 0.102 nan 8.250 nan 0.000 0.691 184 L N -1.108 119.883 121.223 -0.388 0.000 3.678 184 L HA -0.212 4.128 4.340 -0.000 0.000 0.425 184 L C 0.041 176.572 176.870 -0.565 0.000 1.240 184 L CA 1.587 55.790 54.840 -1.061 0.000 0.876 184 L CB -2.457 39.058 42.059 -0.907 0.000 1.766 184 L HN 0.560 nan 8.230 nan 0.000 0.917 185 T N 0.686 115.147 114.554 -0.155 0.000 2.829 185 T HA 0.407 4.756 4.350 -0.000 0.000 0.293 185 T C 0.578 175.400 174.700 0.204 0.000 0.970 185 T CA 0.528 62.648 62.100 0.032 0.000 1.168 185 T CB 0.606 69.477 68.868 0.005 0.000 0.911 185 T HN 0.654 nan 8.240 nan 0.000 0.535 186 E N 1.555 121.852 120.200 0.162 0.000 2.269 186 E HA 0.590 4.940 4.350 -0.000 0.000 0.243 186 E C -0.469 176.128 176.600 -0.005 0.000 1.114 186 E CA -1.215 55.294 56.400 0.181 0.000 0.896 186 E CB 0.404 30.365 29.700 0.435 0.000 1.811 186 E HN 0.494 nan 8.360 nan 0.000 0.472 187 A N 0.366 123.134 122.820 -0.087 0.000 2.640 187 A HA -0.109 4.211 4.320 -0.000 0.000 0.300 187 A C -2.110 175.190 177.584 -0.473 0.000 1.499 187 A CA 0.800 52.579 52.037 -0.430 0.000 0.759 187 A CB -1.940 16.446 19.000 -1.023 0.000 1.048 187 A HN 0.442 nan 8.150 nan 0.000 0.450 188 P HA 0.356 nan 4.420 nan 0.000 0.271 188 P C -0.547 176.536 177.300 -0.361 0.000 1.220 188 P CA 0.626 63.568 63.100 -0.263 0.000 0.768 188 P CB 0.592 32.206 31.700 -0.143 0.000 0.848 189 H N 2.280 121.297 119.070 -0.089 0.000 2.877 189 H HA 0.385 4.941 4.556 -0.000 0.000 0.347 189 H C -0.561 174.527 175.328 -0.401 0.000 1.042 189 H CA -0.715 55.225 56.048 -0.180 0.000 1.276 189 H CB 1.582 31.336 29.762 -0.013 0.000 1.681 189 H HN 0.274 nan 8.280 nan 0.000 0.521 190 L N 3.641 124.582 121.223 -0.470 0.000 2.325 190 L HA 0.444 4.784 4.340 -0.000 0.000 0.278 190 L C -1.296 175.084 176.870 -0.816 0.000 1.023 190 L CA -0.540 53.897 54.840 -0.671 0.000 0.811 190 L CB 0.660 42.102 42.059 -1.029 0.000 1.249 190 L HN 0.469 nan 8.230 nan 0.000 0.431 191 Y N 2.186 122.506 120.300 0.034 0.000 2.396 191 Y HA 0.313 4.863 4.550 -0.000 0.000 0.332 191 Y C -0.619 175.535 175.900 0.422 0.000 1.034 191 Y CA -0.621 57.693 58.100 0.357 0.000 1.057 191 Y CB 1.335 40.036 38.460 0.401 0.000 1.220 191 Y HN 0.580 nan 8.280 nan 0.000 0.440 192 H N 4.604 123.989 119.070 0.525 0.000 2.787 192 H HA 0.581 5.137 4.556 -0.001 0.000 0.275 192 H C -1.086 174.390 175.328 0.247 0.000 1.183 192 H CA -0.395 55.776 56.048 0.206 0.000 1.290 192 H CB 0.219 30.054 29.762 0.120 0.000 1.438 192 H HN 0.591 nan 8.280 nan 0.000 0.487 193 I N 5.475 126.355 120.570 0.518 0.000 2.382 193 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 193 I C 1.094 177.348 176.117 0.228 0.000 1.002 193 I CA -0.144 61.340 61.300 0.308 0.000 1.135 193 I CB 1.545 39.611 38.000 0.109 0.000 1.288 193 I HN 0.948 nan 8.210 nan 0.000 0.448 194 G N 5.804 114.636 108.800 0.053 0.000 2.591 194 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.298 194 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.298 194 G C 0.339 175.233 174.900 -0.011 0.000 1.195 194 G CA 0.724 45.818 45.100 -0.010 0.000 0.989 194 G HN 0.736 nan 8.290 nan 0.000 0.551 195 N N 0.229 118.876 118.700 -0.088 0.000 2.314 195 N HA 0.427 5.167 4.740 -0.000 0.000 0.200 195 N C -0.459 174.762 175.510 -0.481 0.000 1.135 195 N CA 0.169 53.056 53.050 -0.272 0.000 0.835 195 N CB 0.259 38.492 38.487 -0.423 0.000 0.989 195 N HN 0.416 nan 8.380 nan 0.000 0.478 196 Y N -1.033 119.207 120.300 -0.101 0.000 2.609 196 Y HA 0.379 4.929 4.550 -0.001 0.000 0.342 196 Y C -1.041 174.628 175.900 -0.385 0.000 1.058 196 Y CA -1.133 56.769 58.100 -0.331 0.000 1.055 196 Y CB 0.958 39.000 38.460 -0.696 0.000 1.292 196 Y HN -0.106 nan 8.280 nan 0.000 0.476 197 Y N 1.181 121.356 120.300 -0.208 0.000 2.356 197 Y HA 0.388 4.938 4.550 -0.000 0.000 0.334 197 Y C -1.210 174.648 175.900 -0.071 0.000 0.958 197 Y CA -0.906 57.114 58.100 -0.132 0.000 1.196 197 Y CB 0.530 38.875 38.460 -0.192 0.000 1.137 197 Y HN 0.413 nan 8.280 nan 0.000 0.485 198 Y N 4.254 124.731 120.300 0.295 0.000 2.367 198 Y HA 0.329 4.879 4.550 -0.000 0.000 0.342 198 Y C -0.368 175.644 175.900 0.186 0.000 0.979 198 Y CA -0.831 57.430 58.100 0.269 0.000 1.161 198 Y CB 0.888 39.523 38.460 0.292 0.000 1.155 198 Y HN 0.425 nan 8.280 nan 0.000 0.503 199 L N 6.009 127.288 121.223 0.094 0.000 2.255 199 L HA 0.442 4.782 4.340 -0.000 0.000 0.289 199 L C -1.212 175.591 176.870 -0.111 0.000 1.046 199 L CA -0.637 54.068 54.840 -0.226 0.000 0.816 199 L CB 0.334 41.871 42.059 -0.870 0.000 1.197 199 L HN 0.577 nan 8.230 nan 0.000 0.427 200 L N 5.741 127.004 121.223 0.067 0.000 2.289 200 L HA 0.789 5.128 4.340 -0.000 0.000 0.285 200 L C 0.035 176.907 176.870 0.003 0.000 1.049 200 L CA 0.404 55.310 54.840 0.110 0.000 0.804 200 L CB 1.453 43.719 42.059 0.346 0.000 1.195 200 L HN 0.863 nan 8.230 nan 0.000 0.428 201 T N 1.867 116.412 114.554 -0.015 0.000 2.865 201 T HA 0.920 5.269 4.350 -0.000 0.000 0.294 201 T C -0.725 173.959 174.700 -0.027 0.000 1.119 201 T CA -0.509 61.574 62.100 -0.027 0.000 1.007 201 T CB 1.414 70.326 68.868 0.073 0.000 1.225 201 T HN 0.849 nan 8.240 nan 0.000 0.515 202 A N 0.665 123.464 122.820 -0.035 0.000 2.330 202 A HA 0.819 5.139 4.320 -0.000 0.000 0.327 202 A C -0.413 177.210 177.584 0.066 0.000 1.155 202 A CA -0.712 51.330 52.037 0.009 0.000 0.803 202 A CB 0.896 19.939 19.000 0.072 0.000 1.208 202 A HN 0.861 nan 8.150 nan 0.000 0.477 203 E N -0.041 120.200 120.200 0.069 0.000 2.416 203 E HA 0.573 4.922 4.350 -0.000 0.000 0.273 203 E C 0.372 177.002 176.600 0.051 0.000 0.935 203 E CA -0.481 55.930 56.400 0.019 0.000 0.784 203 E CB 1.919 31.606 29.700 -0.022 0.000 1.301 203 E HN 1.545 nan 8.360 nan 0.000 0.454 204 G N 0.499 109.265 108.800 -0.057 0.000 2.179 204 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.260 204 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.260 204 G C 0.553 175.442 174.900 -0.019 0.000 0.977 204 G CA 0.232 45.296 45.100 -0.060 0.000 0.641 204 G HN 1.285 nan 8.290 nan 0.000 0.533 205 G N -2.086 106.697 108.800 -0.028 0.000 2.733 205 G HA2 0.206 4.165 3.960 -0.000 0.000 0.686 205 G HA3 0.206 4.165 3.960 -0.000 0.000 0.686 205 G C 0.453 175.241 174.900 -0.187 0.000 1.373 205 G CA 0.698 45.782 45.100 -0.026 0.000 0.838 205 G HN 1.551 nan 8.290 nan 0.000 0.588 206 T N 0.817 115.206 114.554 -0.274 0.000 3.215 206 T HA 0.129 4.479 4.350 -0.000 0.000 0.254 206 T C 1.741 176.322 174.700 -0.197 0.000 1.149 206 T CA 1.727 63.472 62.100 -0.592 0.000 1.042 206 T CB -0.350 68.283 68.868 -0.392 0.000 0.966 206 T HN 0.550 nan 8.240 nan 0.000 0.534 207 R N -0.813 119.676 120.500 -0.017 0.000 2.221 207 R HA 0.276 4.616 4.340 -0.000 0.000 0.157 207 R C 1.075 177.315 176.300 -0.100 0.000 0.876 207 R CA -0.279 55.803 56.100 -0.030 0.000 1.500 207 R CB -0.166 30.195 30.300 0.102 0.000 1.353 207 R HN 0.232 nan 8.270 nan 0.000 0.598 208 Y N 0.803 121.204 120.300 0.169 0.000 2.571 208 Y HA -0.046 4.503 4.550 -0.001 0.000 0.294 208 Y C 1.488 177.605 175.900 0.361 0.000 1.141 208 Y CA 0.758 58.994 58.100 0.228 0.000 1.308 208 Y CB 0.066 38.632 38.460 0.176 0.000 1.002 208 Y HN 0.433 nan 8.280 nan 0.000 0.551 209 E N -1.323 119.091 120.200 0.357 0.000 2.489 209 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 209 E C -0.001 176.693 176.600 0.156 0.000 1.057 209 E CA -0.015 56.473 56.400 0.147 0.000 0.866 209 E CB -0.332 29.304 29.700 -0.108 0.000 0.916 209 E HN 0.428 nan 8.360 nan 0.000 0.500 210 H N 0.239 119.365 119.070 0.093 0.000 2.972 210 H HA 0.234 4.789 4.556 -0.001 0.000 0.343 210 H C -0.343 175.024 175.328 0.065 0.000 1.054 210 H CA 0.091 56.177 56.048 0.064 0.000 1.412 210 H CB 0.457 30.261 29.762 0.070 0.000 1.385 210 H HN 0.208 nan 8.280 nan 0.000 0.600 211 A N 2.816 125.624 122.820 -0.020 0.000 2.599 211 A HA 0.665 4.985 4.320 -0.000 0.000 0.290 211 A C -1.625 175.854 177.584 -0.176 0.000 1.101 211 A CA -0.115 51.862 52.037 -0.100 0.000 0.674 211 A CB 1.333 20.322 19.000 -0.018 0.000 1.277 211 A HN 0.780 nan 8.150 nan 0.000 0.419 212 A N 0.773 123.500 122.820 -0.154 0.000 2.311 212 A HA 0.784 5.104 4.320 -0.000 0.000 0.306 212 A C 0.010 177.527 177.584 -0.111 0.000 1.189 212 A CA 0.203 52.163 52.037 -0.128 0.000 0.791 212 A CB 0.472 19.389 19.000 -0.138 0.000 1.172 212 A HN 1.969 nan 8.150 nan 0.000 0.481 213 T N 0.087 114.603 114.554 -0.063 0.000 2.940 213 T HA 0.786 5.135 4.350 -0.000 0.000 0.288 213 T C -0.318 174.352 174.700 -0.050 0.000 1.033 213 T CA -0.649 61.417 62.100 -0.057 0.000 1.033 213 T CB 1.300 70.181 68.868 0.023 0.000 1.079 213 T HN 0.747 nan 8.240 nan 0.000 0.496 214 I N 0.757 121.291 120.570 -0.060 0.000 2.769 214 I HA 0.729 4.899 4.170 -0.000 0.000 0.298 214 I C -1.151 175.027 176.117 0.101 0.000 1.128 214 I CA -0.999 60.312 61.300 0.017 0.000 1.031 214 I CB 1.883 39.923 38.000 0.066 0.000 1.235 214 I HN 1.125 nan 8.210 nan 0.000 0.423 215 A N 6.425 129.309 122.820 0.107 0.000 2.527 215 A HA 0.914 5.234 4.320 -0.000 0.000 0.293 215 A C -1.315 176.442 177.584 0.289 0.000 1.117 215 A CA -0.751 51.412 52.037 0.210 0.000 0.723 215 A CB 1.913 20.819 19.000 -0.156 0.000 1.313 215 A HN 0.792 nan 8.150 nan 0.000 0.411 216 R N -0.360 120.252 120.500 0.187 0.000 2.867 216 R HA 0.903 5.243 4.340 -0.000 0.000 0.268 216 R C -1.002 175.115 176.300 -0.305 0.000 1.014 216 R CA -0.454 55.495 56.100 -0.253 0.000 0.946 216 R CB 1.895 31.540 30.300 -1.092 0.000 1.208 216 R HN 0.836 nan 8.270 nan 0.000 0.477 217 S N -0.649 114.817 115.700 -0.390 0.000 2.542 217 S HA 0.464 4.934 4.470 -0.000 0.000 0.276 217 S C 0.069 174.613 174.600 -0.092 0.000 1.148 217 S CA -0.038 57.908 58.200 -0.423 0.000 0.886 217 S CB 1.834 64.309 63.200 -1.208 0.000 1.109 217 S HN 0.822 nan 8.310 nan 0.000 0.458 218 A N 3.098 125.895 122.820 -0.040 0.000 1.930 218 A HA 0.073 4.392 4.320 -0.000 0.000 0.217 218 A C 0.829 178.428 177.584 0.024 0.000 1.175 218 A CA 1.244 53.241 52.037 -0.066 0.000 0.627 218 A CB -0.605 18.326 19.000 -0.115 0.000 0.815 218 A HN 0.904 nan 8.150 nan 0.000 0.443 219 N N -1.124 117.514 118.700 -0.104 0.000 2.430 219 N HA 0.274 5.014 4.740 -0.000 0.000 0.298 219 N C 0.547 175.744 175.510 -0.522 0.000 1.130 219 N CA -0.529 52.407 53.050 -0.190 0.000 0.894 219 N CB 1.909 40.303 38.487 -0.155 0.000 1.209 219 N HN 0.134 nan 8.380 nan 0.000 0.503 220 I N 0.453 120.506 120.570 -0.862 0.000 2.454 220 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 220 I C 1.144 177.013 176.117 -0.413 0.000 1.156 220 I CA 1.441 62.136 61.300 -1.009 0.000 1.433 220 I CB 0.176 37.505 38.000 -1.119 0.000 1.082 220 I HN 0.557 nan 8.210 nan 0.000 0.432 221 E N 1.027 121.056 120.200 -0.286 0.000 2.274 221 E HA 0.149 4.499 4.350 -0.000 0.000 0.194 221 E C 1.011 177.586 176.600 -0.042 0.000 0.996 221 E CA 0.710 57.039 56.400 -0.118 0.000 0.840 221 E CB -0.195 29.451 29.700 -0.091 0.000 0.772 221 E HN 0.655 nan 8.360 nan 0.000 0.491 222 G N 0.866 109.541 108.800 -0.209 0.000 2.615 222 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 222 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 222 G C -2.352 172.473 174.900 -0.125 0.000 1.339 222 G CA -0.531 44.419 45.100 -0.251 0.000 0.884 222 G HN 0.097 nan 8.290 nan 0.000 0.559 223 P HA 0.379 nan 4.420 nan 0.000 0.269 223 P C -1.063 176.229 177.300 -0.014 0.000 1.215 223 P CA 0.172 63.307 63.100 0.058 0.000 0.780 223 P CB 0.338 32.082 31.700 0.074 0.000 0.898 224 Y N -0.115 120.220 120.300 0.058 0.000 2.323 224 Y HA 0.254 4.803 4.550 -0.001 0.000 0.331 224 Y C 1.260 177.211 175.900 0.085 0.000 1.092 224 Y CA -0.223 57.882 58.100 0.008 0.000 1.150 224 Y CB 1.055 39.427 38.460 -0.146 0.000 1.200 224 Y HN 0.396 nan 8.280 nan 0.000 0.472 225 E N 3.331 123.646 120.200 0.193 0.000 2.174 225 E HA 0.453 4.802 4.350 -0.000 0.000 0.282 225 E C -0.851 175.927 176.600 0.296 0.000 0.992 225 E CA -0.855 55.674 56.400 0.216 0.000 0.803 225 E CB 0.991 30.800 29.700 0.181 0.000 1.090 225 E HN 0.567 nan 8.360 nan 0.000 0.396 226 V N 2.535 122.569 119.914 0.199 0.000 2.881 226 V HA 0.137 4.256 4.120 -0.000 0.000 0.303 226 V C 0.634 176.594 176.094 -0.225 0.000 1.070 226 V CA -0.652 61.701 62.300 0.088 0.000 1.074 226 V CB 1.010 32.893 31.823 0.100 0.000 1.012 226 V HN 0.780 nan 8.190 nan 0.000 0.482 227 H N 5.916 124.586 119.070 -0.668 0.000 3.064 227 H HA 0.082 4.638 4.556 -0.000 0.000 0.329 227 H C -1.505 173.327 175.328 -0.827 0.000 1.020 227 H CA -0.335 54.880 56.048 -1.389 0.000 1.402 227 H CB 1.698 30.896 29.762 -0.940 0.000 1.379 227 H HN 0.623 nan 8.280 nan 0.000 0.594 228 P HA -0.126 nan 4.420 nan 0.000 0.220 228 P C 0.389 177.543 177.300 -0.242 0.000 1.148 228 P CA 1.226 64.017 63.100 -0.516 0.000 0.803 228 P CB 0.414 31.822 31.700 -0.486 0.000 0.782 229 D N -0.565 119.784 120.400 -0.085 0.000 2.980 229 D HA 0.121 4.761 4.640 -0.000 0.000 0.333 229 D C -0.287 176.053 176.300 0.066 0.000 1.356 229 D CA -0.711 53.345 54.000 0.092 0.000 0.847 229 D CB -1.121 39.808 40.800 0.215 0.000 1.122 229 D HN -0.105 nan 8.370 nan 0.000 0.475 230 N N 0.679 119.371 118.700 -0.013 0.000 2.525 230 N HA 0.307 5.047 4.740 -0.000 0.000 0.271 230 N C -2.422 173.037 175.510 -0.085 0.000 1.194 230 N CA -1.131 51.849 53.050 -0.117 0.000 0.964 230 N CB 0.839 39.269 38.487 -0.095 0.000 1.126 230 N HN -0.007 nan 8.380 nan 0.000 0.452 231 P HA 0.170 nan 4.420 nan 0.000 0.278 231 P C 0.490 177.653 177.300 -0.229 0.000 1.238 231 P CA -0.305 62.710 63.100 -0.141 0.000 0.794 231 P CB 0.572 32.226 31.700 -0.076 0.000 0.955 232 I N -0.638 119.715 120.570 -0.362 0.000 2.830 232 I HA 0.144 4.313 4.170 -0.000 0.000 0.263 232 I C 0.192 176.147 176.117 -0.269 0.000 1.230 232 I CA 1.010 62.031 61.300 -0.465 0.000 1.480 232 I CB -0.154 37.469 38.000 -0.630 0.000 1.095 232 I HN 0.076 nan 8.210 nan 0.000 0.455 233 L N 0.470 121.574 121.223 -0.198 0.000 2.505 233 L HA 0.688 5.027 4.340 -0.000 0.000 0.266 233 L C -0.912 175.896 176.870 -0.104 0.000 0.954 233 L CA 0.114 54.852 54.840 -0.170 0.000 0.852 233 L CB 2.227 44.133 42.059 -0.255 0.000 1.282 233 L HN 0.158 nan 8.230 nan 0.000 0.403 234 T N 1.743 116.282 114.554 -0.026 0.000 3.230 234 T HA 0.287 4.636 4.350 -0.000 0.000 0.390 234 T C -0.905 173.848 174.700 0.088 0.000 1.761 234 T CA 0.118 62.256 62.100 0.063 0.000 1.129 234 T CB 1.171 70.128 68.868 0.147 0.000 1.583 234 T HN 0.548 nan 8.240 nan 0.000 0.480 235 S N 2.267 117.990 115.700 0.039 0.000 2.855 235 S HA 0.182 4.652 4.470 -0.000 0.000 0.249 235 S C 0.913 175.432 174.600 -0.135 0.000 1.033 235 S CA -0.044 58.065 58.200 -0.152 0.000 1.038 235 S CB -0.236 62.923 63.200 -0.068 0.000 0.960 235 S HN 0.692 nan 8.310 nan 0.000 0.548 236 W N 3.229 124.483 121.300 -0.076 0.000 2.335 236 W HA -0.208 4.452 4.660 -0.000 0.000 0.311 236 W C 2.019 178.528 176.519 -0.017 0.000 1.213 236 W CA 2.399 59.761 57.345 0.028 0.000 1.274 236 W CB -0.516 29.014 29.460 0.118 0.000 1.148 236 W HN 0.657 nan 8.180 nan 0.000 0.498 237 H N -1.787 117.210 119.070 -0.121 0.000 2.559 237 H HA 0.015 4.571 4.556 -0.000 0.000 0.273 237 H C -0.307 174.880 175.328 -0.235 0.000 1.000 237 H CA 1.182 57.021 56.048 -0.348 0.000 1.195 237 H CB -0.478 29.274 29.762 -0.016 0.000 1.368 237 H HN 0.081 nan 8.280 nan 0.000 0.592 238 D N 1.121 121.188 120.400 -0.556 0.000 2.404 238 D HA 0.224 4.864 4.640 -0.000 0.000 0.267 238 D C -2.074 174.034 176.300 -0.319 0.000 1.194 238 D CA -2.438 51.350 54.000 -0.354 0.000 0.910 238 D CB 1.504 42.112 40.800 -0.320 0.000 1.090 238 D HN -0.005 nan 8.370 nan 0.000 0.511 239 P HA 0.063 nan 4.420 nan 0.000 0.226 239 P C 1.248 178.376 177.300 -0.286 0.000 1.153 239 P CA 0.544 63.383 63.100 -0.437 0.000 0.777 239 P CB 0.452 31.659 31.700 -0.821 0.000 0.794 240 G N -1.382 107.279 108.800 -0.231 0.000 2.777 240 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.211 240 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.211 240 G C 0.637 175.502 174.900 -0.058 0.000 1.149 240 G CA -0.059 44.962 45.100 -0.130 0.000 0.785 240 G HN 0.257 nan 8.290 nan 0.000 0.536 241 N N 0.783 119.446 118.700 -0.061 0.000 2.492 241 N HA 0.214 4.954 4.740 -0.000 0.000 0.262 241 N C -1.264 174.262 175.510 0.027 0.000 1.202 241 N CA -1.348 51.692 53.050 -0.016 0.000 0.926 241 N CB 1.604 40.071 38.487 -0.033 0.000 1.078 241 N HN -0.173 nan 8.380 nan 0.000 0.454 242 P HA -0.098 nan 4.420 nan 0.000 0.216 242 P C -0.471 176.879 177.300 0.083 0.000 1.150 242 P CA 1.174 64.313 63.100 0.066 0.000 0.837 242 P CB 0.272 32.008 31.700 0.061 0.000 0.786 243 L N -0.223 121.051 121.223 0.085 0.000 2.282 243 L HA 0.271 4.611 4.340 -0.000 0.000 0.288 243 L C 0.541 177.480 176.870 0.115 0.000 1.033 243 L CA -0.602 54.304 54.840 0.111 0.000 0.807 243 L CB 1.038 43.182 42.059 0.142 0.000 1.209 243 L HN -0.031 nan 8.230 nan 0.000 0.423 244 Q N 2.069 121.951 119.800 0.138 0.000 2.418 244 Q HA 0.365 4.704 4.340 -0.000 0.000 0.276 244 Q C -0.274 175.800 176.000 0.124 0.000 1.081 244 Q CA -0.887 55.013 55.803 0.161 0.000 0.864 244 Q CB 1.795 30.702 28.738 0.281 0.000 1.384 244 Q HN 0.376 nan 8.270 nan 0.000 0.467 245 K N -0.627 119.836 120.400 0.104 0.000 3.035 245 K HA -0.170 4.149 4.320 -0.000 0.000 0.262 245 K C -0.746 176.003 176.600 0.250 0.000 1.024 245 K CA 0.256 56.624 56.287 0.134 0.000 0.748 245 K CB -2.159 30.334 32.500 -0.011 0.000 1.247 245 K HN 0.553 nan 8.250 nan 0.000 0.482 246 C N 1.259 120.643 119.300 0.140 0.000 2.610 246 C HA 0.469 4.929 4.460 -0.000 0.000 0.382 246 C C 1.389 176.257 174.990 -0.204 0.000 1.287 246 C CA 0.152 59.196 59.018 0.042 0.000 1.640 246 C CB -0.769 26.919 27.740 -0.086 0.000 2.335 246 C HN 0.679 nan 8.230 nan 0.000 0.577 247 G N 0.499 109.120 108.800 -0.298 0.000 2.490 247 G HA2 0.484 4.444 3.960 -0.000 0.000 0.308 247 G HA3 0.484 4.444 3.960 -0.000 0.000 0.308 247 G C -0.565 174.233 174.900 -0.170 0.000 1.286 247 G CA -0.605 44.081 45.100 -0.690 0.000 0.825 247 G HN 0.728 nan 8.290 nan 0.000 0.479 248 H N -1.009 117.968 119.070 -0.155 0.000 2.592 248 H HA 0.007 4.563 4.556 -0.000 0.000 0.323 248 H C 0.578 176.013 175.328 0.178 0.000 1.117 248 H CA 0.865 56.996 56.048 0.138 0.000 1.120 248 H CB -1.017 28.911 29.762 0.275 0.000 1.561 248 H HN 1.219 nan 8.280 nan 0.000 0.409 249 A N 1.464 124.429 122.820 0.241 0.000 2.242 249 A HA 0.779 5.099 4.320 -0.000 0.000 0.304 249 A C 0.122 177.929 177.584 0.372 0.000 1.100 249 A CA 0.106 52.311 52.037 0.280 0.000 0.860 249 A CB 1.135 20.236 19.000 0.168 0.000 1.168 249 A HN 0.883 nan 8.150 nan 0.000 0.503 250 S N -0.602 115.281 115.700 0.306 0.000 2.546 250 S HA 0.667 5.137 4.470 -0.000 0.000 0.272 250 S C -0.861 173.866 174.600 0.211 0.000 1.140 250 S CA -0.502 57.881 58.200 0.305 0.000 0.920 250 S CB 0.684 64.003 63.200 0.198 0.000 1.083 250 S HN 0.562 nan 8.310 nan 0.000 0.476 251 I N 2.193 122.821 120.570 0.098 0.000 2.428 251 I HA 0.685 4.854 4.170 -0.000 0.000 0.296 251 I C -0.549 175.644 176.117 0.126 0.000 0.985 251 I CA -1.069 60.209 61.300 -0.037 0.000 1.260 251 I CB 1.782 39.519 38.000 -0.439 0.000 1.389 251 I HN 0.546 nan 8.210 nan 0.000 0.484 252 V N 6.043 126.092 119.914 0.224 0.000 2.760 252 V HA 0.330 4.450 4.120 -0.000 0.000 0.309 252 V C -0.992 175.155 176.094 0.088 0.000 1.077 252 V CA -0.329 62.110 62.300 0.231 0.000 0.910 252 V CB 2.084 34.089 31.823 0.302 0.000 1.008 252 V HN 0.843 nan 8.190 nan 0.000 0.424 253 Q N 3.925 123.651 119.800 -0.123 0.000 2.347 253 Q HA 0.487 4.827 4.340 -0.000 0.000 0.262 253 Q C 0.029 175.944 176.000 -0.142 0.000 0.980 253 Q CA -0.478 54.976 55.803 -0.582 0.000 0.867 253 Q CB 1.571 29.686 28.738 -1.038 0.000 1.242 253 Q HN 0.978 nan 8.270 nan 0.000 0.453 254 T N 0.108 114.619 114.554 -0.071 0.000 2.748 254 T HA 0.006 4.355 4.350 -0.000 0.000 0.304 254 T C 1.284 176.026 174.700 0.071 0.000 1.041 254 T CA -0.009 62.175 62.100 0.140 0.000 1.033 254 T CB 0.388 69.240 68.868 -0.026 0.000 0.995 254 T HN 0.809 nan 8.240 nan 0.000 0.536 255 H N -0.563 118.597 119.070 0.150 0.000 2.546 255 H HA 0.011 4.566 4.556 -0.001 0.000 0.277 255 H C 1.339 176.689 175.328 0.036 0.000 1.004 255 H CA 1.228 57.311 56.048 0.059 0.000 1.231 255 H CB -1.031 28.763 29.762 0.052 0.000 1.382 255 H HN 0.768 nan 8.280 nan 0.000 0.580 256 T N -2.043 112.300 114.554 -0.353 0.000 3.163 256 T HA 0.057 4.407 4.350 -0.000 0.000 0.252 256 T C 0.189 174.832 174.700 -0.095 0.000 1.056 256 T CA 0.240 62.202 62.100 -0.230 0.000 0.947 256 T CB -0.392 68.309 68.868 -0.279 0.000 1.016 256 T HN 0.273 nan 8.240 nan 0.000 0.554 257 D N 1.023 121.364 120.400 -0.098 0.000 2.699 257 D HA -0.151 4.489 4.640 -0.000 0.000 0.239 257 D C -0.555 175.700 176.300 -0.075 0.000 1.136 257 D CA 0.743 54.687 54.000 -0.095 0.000 0.668 257 D CB -1.322 39.480 40.800 0.004 0.000 1.060 257 D HN 0.782 nan 8.370 nan 0.000 0.429 258 E N -0.586 119.526 120.200 -0.146 0.000 2.277 258 E HA 0.608 4.957 4.350 -0.000 0.000 0.266 258 E C -0.533 175.976 176.600 -0.152 0.000 0.901 258 E CA -0.914 55.488 56.400 0.004 0.000 0.782 258 E CB 0.993 30.792 29.700 0.166 0.000 1.228 258 E HN 0.140 nan 8.360 nan 0.000 0.424 259 W N 1.449 122.787 121.300 0.064 0.000 2.529 259 W HA 0.452 5.111 4.660 -0.001 0.000 0.321 259 W C -0.868 175.501 176.519 -0.249 0.000 1.047 259 W CA -0.352 57.032 57.345 0.064 0.000 1.216 259 W CB 0.772 30.353 29.460 0.202 0.000 1.357 259 W HN 0.431 nan 8.180 nan 0.000 0.489 260 Y N 2.229 122.675 120.300 0.242 0.000 2.576 260 Y HA 0.636 5.185 4.550 -0.001 0.000 0.346 260 Y C -0.798 175.188 175.900 0.142 0.000 1.018 260 Y CA -1.452 56.742 58.100 0.155 0.000 1.050 260 Y CB 2.009 40.526 38.460 0.096 0.000 1.280 260 Y HN 0.162 nan 8.280 nan 0.000 0.474 261 L N 2.470 123.849 121.223 0.260 0.000 2.377 261 L HA 0.822 5.162 4.340 -0.000 0.000 0.270 261 L C -0.592 176.424 176.870 0.243 0.000 0.991 261 L CA -0.432 54.523 54.840 0.192 0.000 0.851 261 L CB 0.677 42.788 42.059 0.088 0.000 1.218 261 L HN 0.700 nan 8.230 nan 0.000 0.420 262 A N 3.781 126.726 122.820 0.208 0.000 2.354 262 A HA 0.670 4.989 4.320 -0.000 0.000 0.269 262 A C -0.771 176.934 177.584 0.202 0.000 1.109 262 A CA 0.189 52.307 52.037 0.135 0.000 0.800 262 A CB -0.017 19.028 19.000 0.075 0.000 1.045 262 A HN 1.006 nan 8.150 nan 0.000 0.489 263 H N -0.949 118.148 119.070 0.044 0.000 3.037 263 H HA 0.553 5.109 4.556 -0.001 0.000 0.336 263 H C -0.925 174.427 175.328 0.039 0.000 1.323 263 H CA -1.050 55.034 56.048 0.061 0.000 1.159 263 H CB 0.157 29.941 29.762 0.037 0.000 1.882 263 H HN 0.772 nan 8.280 nan 0.000 0.535 264 L N -0.376 120.927 121.223 0.134 0.000 2.439 264 L HA 0.854 5.193 4.340 -0.000 0.000 0.261 264 L C 0.114 177.081 176.870 0.160 0.000 1.153 264 L CA -0.052 54.830 54.840 0.070 0.000 0.808 264 L CB 1.371 43.507 42.059 0.128 0.000 1.126 264 L HN 0.965 nan 8.230 nan 0.000 0.460 265 T N 0.054 114.659 114.554 0.085 0.000 2.802 265 T HA 0.739 5.089 4.350 -0.000 0.000 0.311 265 T C -0.859 173.890 174.700 0.081 0.000 1.405 265 T CA -0.100 62.075 62.100 0.125 0.000 1.016 265 T CB 1.236 70.171 68.868 0.111 0.000 1.352 265 T HN 1.208 nan 8.240 nan 0.000 0.498 266 G N 1.821 110.669 108.800 0.081 0.000 2.590 266 G HA2 0.624 4.584 3.960 -0.000 0.000 0.310 266 G HA3 0.624 4.584 3.960 -0.000 0.000 0.310 266 G C -1.110 173.848 174.900 0.097 0.000 1.347 266 G CA -0.726 44.415 45.100 0.068 0.000 0.963 266 G HN 0.699 nan 8.290 nan 0.000 0.494 267 R N 3.208 123.765 120.500 0.096 0.000 2.471 267 R HA 0.279 4.619 4.340 -0.000 0.000 0.292 267 R C -2.327 174.023 176.300 0.085 0.000 1.192 267 R CA -1.342 54.816 56.100 0.097 0.000 1.257 267 R CB 1.646 31.998 30.300 0.086 0.000 1.130 267 R HN 0.432 nan 8.270 nan 0.000 0.558 268 P HA 0.145 nan 4.420 nan 0.000 0.274 268 P C -0.150 177.010 177.300 -0.233 0.000 1.231 268 P CA -0.234 62.855 63.100 -0.019 0.000 0.790 268 P CB 1.015 32.734 31.700 0.032 0.000 0.951 269 I N -0.743 119.687 120.570 -0.234 0.000 2.707 269 I HA 0.499 4.669 4.170 -0.000 0.000 0.309 269 I C -0.465 175.386 176.117 -0.443 0.000 1.001 269 I CA -1.120 60.030 61.300 -0.250 0.000 1.129 269 I CB 1.390 39.378 38.000 -0.020 0.000 1.308 269 I HN 0.292 nan 8.210 nan 0.000 0.466 270 H N 3.076 122.209 119.070 0.104 0.000 2.423 270 H HA 0.308 4.864 4.556 -0.001 0.000 0.237 270 H C -1.992 173.392 175.328 0.094 0.000 1.391 270 H CA -1.210 54.896 56.048 0.096 0.000 1.453 270 H CB 0.291 30.073 29.762 0.033 0.000 1.484 270 H HN 0.541 nan 8.280 nan 0.000 0.505 271 P HA -0.043 nan 4.420 nan 0.000 0.227 271 P C 0.191 177.545 177.300 0.090 0.000 1.161 271 P CA 0.738 63.894 63.100 0.095 0.000 0.788 271 P CB 0.734 32.451 31.700 0.028 0.000 0.822 272 D N -0.075 120.406 120.400 0.136 0.000 2.339 272 D HA -0.025 4.615 4.640 -0.000 0.000 0.217 272 D C 0.428 176.783 176.300 0.090 0.000 1.050 272 D CA 0.237 54.300 54.000 0.105 0.000 0.856 272 D CB -0.514 40.362 40.800 0.127 0.000 0.922 272 D HN 0.052 nan 8.370 nan 0.000 0.518 273 D N 1.406 121.865 120.400 0.097 0.000 2.911 273 D HA -0.141 4.499 4.640 -0.000 0.000 0.227 273 D C -0.600 175.731 176.300 0.051 0.000 1.164 273 D CA 0.620 54.660 54.000 0.066 0.000 0.782 273 D CB -0.538 40.291 40.800 0.048 0.000 1.094 273 D HN 0.186 nan 8.370 nan 0.000 0.425 274 D N -0.554 119.884 120.400 0.064 0.000 2.398 274 D HA 0.166 4.806 4.640 -0.000 0.000 0.247 274 D C 0.496 176.806 176.300 0.017 0.000 1.227 274 D CA -0.148 53.879 54.000 0.044 0.000 0.980 274 D CB 0.431 41.264 40.800 0.054 0.000 1.106 274 D HN 0.093 nan 8.370 nan 0.000 0.493 275 S N 0.239 115.951 115.700 0.020 0.000 2.465 275 S HA 0.046 4.516 4.470 -0.000 0.000 0.280 275 S C 1.347 175.945 174.600 -0.004 0.000 1.232 275 S CA -0.631 57.591 58.200 0.038 0.000 1.066 275 S CB -0.214 63.024 63.200 0.064 0.000 0.929 275 S HN 0.460 nan 8.310 nan 0.000 0.494 276 I N 4.900 125.419 120.570 -0.085 0.000 2.423 276 I HA -0.141 4.029 4.170 -0.000 0.000 0.254 276 I C 1.035 176.959 176.117 -0.322 0.000 1.151 276 I CA 1.473 62.606 61.300 -0.278 0.000 1.421 276 I CB -0.090 37.609 38.000 -0.501 0.000 1.079 276 I HN 0.788 nan 8.210 nan 0.000 0.431 277 F N 0.322 120.170 119.950 -0.170 0.000 2.234 277 F HA -0.193 4.334 4.527 -0.001 0.000 0.299 277 F C 2.598 178.319 175.800 -0.133 0.000 1.087 277 F CA 1.328 59.227 58.000 -0.169 0.000 1.340 277 F CB -0.342 38.572 39.000 -0.142 0.000 1.031 277 F HN 0.124 nan 8.300 nan 0.000 0.500 278 Q N -0.582 119.254 119.800 0.061 0.000 2.084 278 Q HA 0.014 4.354 4.340 -0.000 0.000 0.194 278 Q C 0.433 176.401 176.000 -0.052 0.000 0.969 278 Q CA 0.637 56.450 55.803 0.018 0.000 0.829 278 Q CB 0.327 29.082 28.738 0.027 0.000 0.904 278 Q HN 0.142 nan 8.270 nan 0.000 0.464 279 Q N 0.937 120.688 119.800 -0.082 0.000 2.466 279 Q HA 0.202 4.542 4.340 -0.000 0.000 0.242 279 Q C 0.098 175.956 176.000 -0.236 0.000 1.046 279 Q CA -0.233 55.484 55.803 -0.143 0.000 0.841 279 Q CB 1.266 29.960 28.738 -0.074 0.000 1.193 279 Q HN 0.262 nan 8.270 nan 0.000 0.508 280 R N 0.779 121.023 120.500 -0.428 0.000 2.241 280 R HA 0.012 4.352 4.340 -0.000 0.000 0.224 280 R C 0.926 176.952 176.300 -0.458 0.000 1.101 280 R CA 0.908 56.597 56.100 -0.685 0.000 0.995 280 R CB -0.026 29.322 30.300 -1.587 0.000 0.870 280 R HN 0.799 nan 8.270 nan 0.000 0.463 281 G N -0.727 107.839 108.800 -0.389 0.000 2.354 281 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.582 281 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.582 281 G C -1.736 172.926 174.900 -0.395 0.000 1.316 281 G CA -0.996 43.921 45.100 -0.305 0.000 0.995 281 G HN 0.078 nan 8.290 nan 0.000 0.573 282 Y N -1.197 119.108 120.300 0.009 0.000 2.409 282 Y HA 0.583 5.133 4.550 -0.001 0.000 0.343 282 Y C 0.511 176.437 175.900 0.044 0.000 0.973 282 Y CA -0.767 57.363 58.100 0.051 0.000 1.064 282 Y CB 2.290 40.758 38.460 0.014 0.000 1.207 282 Y HN 0.679 nan 8.280 nan 0.000 0.452 283 C N 4.843 124.270 119.300 0.211 0.000 2.317 283 C HA 0.252 4.712 4.460 -0.000 0.000 0.306 283 C C -1.537 173.542 174.990 0.149 0.000 1.087 283 C CA -1.400 57.712 59.018 0.157 0.000 1.529 283 C CB 0.337 28.156 27.740 0.132 0.000 1.880 283 C HN 0.686 nan 8.230 nan 0.000 0.417 284 P HA -0.036 nan 4.420 nan 0.000 0.221 284 P C 1.151 178.521 177.300 0.115 0.000 1.150 284 P CA 1.136 64.287 63.100 0.085 0.000 0.800 284 P CB 0.141 31.921 31.700 0.134 0.000 0.787 285 L N -2.298 119.027 121.223 0.170 0.000 2.599 285 L HA 0.198 4.537 4.340 -0.000 0.000 0.230 285 L C 1.489 178.445 176.870 0.143 0.000 1.141 285 L CA 0.195 55.134 54.840 0.165 0.000 0.877 285 L CB -1.347 40.808 42.059 0.161 0.000 1.009 285 L HN 0.102 nan 8.230 nan 0.000 0.447 286 G N 1.322 110.213 108.800 0.152 0.000 2.552 286 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.265 286 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.265 286 G C -0.063 174.927 174.900 0.150 0.000 1.234 286 G CA -0.277 44.925 45.100 0.171 0.000 0.944 286 G HN 0.379 nan 8.290 nan 0.000 0.568 287 R N 1.280 121.885 120.500 0.174 0.000 2.255 287 R HA 0.502 4.841 4.340 -0.000 0.000 0.326 287 R C 0.075 176.428 176.300 0.089 0.000 0.986 287 R CA -0.357 55.817 56.100 0.123 0.000 0.847 287 R CB 1.323 31.696 30.300 0.121 0.000 1.111 287 R HN 0.642 nan 8.270 nan 0.000 0.452 288 E N 0.841 121.059 120.200 0.030 0.000 2.254 288 E HA 0.314 4.664 4.350 -0.000 0.000 0.258 288 E C -0.497 176.034 176.600 -0.114 0.000 1.033 288 E CA -0.812 55.561 56.400 -0.046 0.000 0.893 288 E CB 1.535 31.211 29.700 -0.040 0.000 1.204 288 E HN 0.272 nan 8.360 nan 0.000 0.425 289 T N 0.768 115.198 114.554 -0.207 0.000 2.794 289 T HA 0.598 4.948 4.350 -0.000 0.000 0.280 289 T C -0.771 173.724 174.700 -0.342 0.000 0.987 289 T CA -0.522 61.405 62.100 -0.288 0.000 0.993 289 T CB 1.174 69.830 68.868 -0.353 0.000 0.939 289 T HN 0.506 nan 8.240 nan 0.000 0.449 290 A N 3.281 125.822 122.820 -0.464 0.000 2.430 290 A HA 0.921 5.240 4.320 -0.000 0.000 0.300 290 A C -1.064 176.316 177.584 -0.340 0.000 1.124 290 A CA -0.805 50.983 52.037 -0.416 0.000 0.766 290 A CB 1.110 19.844 19.000 -0.442 0.000 1.328 290 A HN 0.818 nan 8.150 nan 0.000 0.424 291 I N 1.405 121.924 120.570 -0.085 0.000 2.478 291 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 291 I C -0.772 175.477 176.117 0.220 0.000 1.042 291 I CA -0.623 60.731 61.300 0.091 0.000 1.067 291 I CB 1.958 40.011 38.000 0.088 0.000 1.233 291 I HN 0.566 nan 8.210 nan 0.000 0.431 292 Q N 4.831 124.802 119.800 0.286 0.000 2.248 292 Q HA 0.473 4.813 4.340 -0.000 0.000 0.263 292 Q C -0.664 175.460 176.000 0.206 0.000 1.007 292 Q CA -0.773 55.167 55.803 0.229 0.000 0.877 292 Q CB 2.684 31.516 28.738 0.157 0.000 1.315 292 Q HN 0.475 nan 8.270 nan 0.000 0.454 293 K N 1.329 121.782 120.400 0.089 0.000 2.118 293 K HA 0.544 4.863 4.320 -0.000 0.000 0.267 293 K C -0.797 175.734 176.600 -0.116 0.000 0.991 293 K CA -0.332 55.842 56.287 -0.188 0.000 0.916 293 K CB 0.700 33.101 32.500 -0.166 0.000 1.041 293 K HN 0.457 nan 8.250 nan 0.000 0.455 294 L N 3.874 124.991 121.223 -0.176 0.000 2.322 294 L HA 0.556 4.896 4.340 -0.000 0.000 0.269 294 L C -0.931 175.931 176.870 -0.013 0.000 1.012 294 L CA -1.276 53.482 54.840 -0.137 0.000 0.815 294 L CB 1.335 43.263 42.059 -0.217 0.000 1.295 294 L HN 0.690 nan 8.230 nan 0.000 0.438 295 Y N -1.386 118.814 120.300 -0.167 0.000 2.524 295 Y HA 0.633 5.183 4.550 -0.000 0.000 0.347 295 Y C -1.738 174.076 175.900 -0.143 0.000 1.005 295 Y CA -1.627 56.443 58.100 -0.051 0.000 1.025 295 Y CB 0.899 39.361 38.460 0.003 0.000 1.275 295 Y HN 0.370 nan 8.280 nan 0.000 0.460 296 W N 2.942 124.319 121.300 0.128 0.000 2.496 296 W HA 0.733 5.393 4.660 -0.001 0.000 0.327 296 W C -0.491 176.146 176.519 0.197 0.000 1.086 296 W CA -0.720 56.660 57.345 0.058 0.000 1.222 296 W CB 1.886 31.289 29.460 -0.094 0.000 1.304 296 W HN 0.608 nan 8.180 nan 0.000 0.547 297 K N 2.624 123.291 120.400 0.446 0.000 2.616 297 K HA 0.110 4.429 4.320 -0.000 0.000 0.255 297 K C -0.886 175.948 176.600 0.389 0.000 0.995 297 K CA -0.376 56.118 56.287 0.346 0.000 0.860 297 K CB 0.945 33.571 32.500 0.211 0.000 1.264 297 K HN 0.581 nan 8.250 nan 0.000 0.451 298 D N 4.229 124.798 120.400 0.282 0.000 2.772 298 D HA -0.171 4.469 4.640 -0.000 0.000 0.233 298 D C -0.796 175.630 176.300 0.210 0.000 1.143 298 D CA 1.723 55.871 54.000 0.247 0.000 0.700 298 D CB -0.690 40.279 40.800 0.281 0.000 1.076 298 D HN 0.956 nan 8.370 nan 0.000 0.430 299 E N -2.546 117.796 120.200 0.237 0.000 2.637 299 E HA -0.246 4.104 4.350 -0.000 0.000 0.265 299 E C -0.468 176.231 176.600 0.165 0.000 1.073 299 E CA 0.959 57.482 56.400 0.204 0.000 0.778 299 E CB -1.421 28.328 29.700 0.082 0.000 1.362 299 E HN 0.596 nan 8.360 nan 0.000 0.413 300 W N 0.315 121.824 121.300 0.348 0.000 2.957 300 W HA 0.356 5.016 4.660 -0.001 0.000 0.336 300 W C -2.404 173.921 176.519 -0.324 0.000 1.087 300 W CA -2.207 55.167 57.345 0.048 0.000 1.235 300 W CB 1.523 30.918 29.460 -0.109 0.000 1.399 300 W HN -0.190 nan 8.180 nan 0.000 0.480 301 P HA 0.273 nan 4.420 nan 0.000 0.284 301 P C -1.502 175.308 177.300 -0.817 0.000 1.253 301 P CA -0.038 62.347 63.100 -1.191 0.000 0.800 301 P CB 1.511 32.331 31.700 -1.466 0.000 0.961 302 Y N -0.197 119.576 120.300 -0.878 0.000 2.524 302 Y HA 0.293 4.842 4.550 -0.001 0.000 0.347 302 Y C 0.225 175.729 175.900 -0.661 0.000 1.005 302 Y CA -1.238 56.378 58.100 -0.808 0.000 1.025 302 Y CB 2.195 39.966 38.460 -1.149 0.000 1.275 302 Y HN 0.028 nan 8.280 nan 0.000 0.460 303 V N 3.835 123.627 119.914 -0.202 0.000 2.488 303 V HA 0.131 4.251 4.120 -0.000 0.000 0.277 303 V C -0.094 176.075 176.094 0.126 0.000 1.046 303 V CA -0.758 61.501 62.300 -0.067 0.000 0.986 303 V CB 0.825 32.604 31.823 -0.073 0.000 0.989 303 V HN 0.508 nan 8.190 nan 0.000 0.475 304 V N 5.301 125.327 119.914 0.187 0.000 2.529 304 V HA 0.428 4.547 4.120 -0.000 0.000 0.292 304 V C 1.411 177.585 176.094 0.133 0.000 1.028 304 V CA 1.355 63.798 62.300 0.238 0.000 1.074 304 V CB 0.228 32.145 31.823 0.155 0.000 0.958 304 V HN 1.271 nan 8.190 nan 0.000 0.481 305 G N 3.109 111.977 108.800 0.115 0.000 2.175 305 G HA2 0.179 4.139 3.960 -0.000 0.000 0.244 305 G HA3 0.179 4.139 3.960 -0.000 0.000 0.244 305 G C 0.721 175.670 174.900 0.081 0.000 0.982 305 G CA -0.107 45.039 45.100 0.077 0.000 0.641 305 G HN 2.401 nan 8.290 nan 0.000 0.527 306 G N -0.737 108.125 108.800 0.103 0.000 2.576 306 G HA2 0.383 4.342 3.960 -0.000 0.000 0.686 306 G HA3 0.383 4.342 3.960 -0.000 0.000 0.686 306 G C 0.434 175.374 174.900 0.066 0.000 1.242 306 G CA 0.444 45.600 45.100 0.092 0.000 0.819 306 G HN 1.430 nan 8.290 nan 0.000 0.655 307 K N -0.161 120.276 120.400 0.062 0.000 2.362 307 K HA 0.006 4.326 4.320 -0.000 0.000 0.200 307 K C 1.608 178.219 176.600 0.018 0.000 1.046 307 K CA 1.994 58.291 56.287 0.017 0.000 0.952 307 K CB 0.091 32.602 32.500 0.019 0.000 0.753 307 K HN 0.417 nan 8.250 nan 0.000 0.466 308 E N 1.176 121.411 120.200 0.058 0.000 2.110 308 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 308 E C 0.623 177.220 176.600 -0.004 0.000 0.988 308 E CA 1.237 57.647 56.400 0.017 0.000 0.804 308 E CB -0.149 29.558 29.700 0.012 0.000 0.745 308 E HN 0.570 nan 8.360 nan 0.000 0.458 309 G N -0.579 108.228 108.800 0.012 0.000 3.067 309 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.686 309 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.686 309 G C -0.338 174.609 174.900 0.079 0.000 1.119 309 G CA -0.314 44.810 45.100 0.041 0.000 0.790 309 G HN 0.098 nan 8.290 nan 0.000 0.605 310 S N 0.966 116.725 115.700 0.097 0.000 2.621 310 S HA 0.671 5.141 4.470 -0.000 0.000 0.302 310 S C 1.688 176.343 174.600 0.091 0.000 1.093 310 S CA -0.681 57.570 58.200 0.085 0.000 1.017 310 S CB 1.890 65.135 63.200 0.075 0.000 1.077 310 S HN 0.608 nan 8.310 nan 0.000 0.517 311 L N 0.600 121.866 121.223 0.072 0.000 2.068 311 L HA 0.124 4.464 4.340 -0.000 0.000 0.204 311 L C 0.558 177.465 176.870 0.063 0.000 1.076 311 L CA 0.991 55.870 54.840 0.065 0.000 0.753 311 L CB -0.052 42.039 42.059 0.054 0.000 0.910 311 L HN 0.508 nan 8.230 nan 0.000 0.439 312 E N 0.910 121.146 120.200 0.061 0.000 2.146 312 E HA 0.403 4.753 4.350 -0.000 0.000 0.282 312 E C -0.971 175.674 176.600 0.075 0.000 0.989 312 E CA -0.140 56.295 56.400 0.060 0.000 0.799 312 E CB 2.450 32.178 29.700 0.046 0.000 1.088 312 E HN -0.158 nan 8.360 nan 0.000 0.397 313 V N 2.801 122.769 119.914 0.091 0.000 2.709 313 V HA 0.138 4.258 4.120 -0.000 0.000 0.308 313 V C -0.256 175.919 176.094 0.134 0.000 1.062 313 V CA -1.105 61.269 62.300 0.124 0.000 0.901 313 V CB 2.319 34.245 31.823 0.173 0.000 1.003 313 V HN 0.510 nan 8.190 nan 0.000 0.425 314 D N 3.390 123.873 120.400 0.139 0.000 2.450 314 D HA 0.338 4.978 4.640 -0.000 0.000 0.247 314 D C 0.390 176.817 176.300 0.212 0.000 1.162 314 D CA 0.450 54.531 54.000 0.136 0.000 0.879 314 D CB 1.489 42.355 40.800 0.110 0.000 1.163 314 D HN 0.779 nan 8.370 nan 0.000 0.472 315 A N 4.736 127.626 122.820 0.116 0.000 2.351 315 A HA 0.461 4.780 4.320 -0.000 0.000 0.257 315 A C -1.984 175.647 177.584 0.077 0.000 1.087 315 A CA -1.033 51.031 52.037 0.045 0.000 0.798 315 A CB 0.072 19.052 19.000 -0.034 0.000 1.033 315 A HN 0.389 nan 8.150 nan 0.000 0.488 316 P HA 0.080 nan 4.420 nan 0.000 0.272 316 P C 0.057 177.338 177.300 -0.032 0.000 1.240 316 P CA -0.103 63.010 63.100 0.021 0.000 0.791 316 P CB 0.561 32.170 31.700 -0.152 0.000 0.978 317 S N 0.498 116.185 115.700 -0.022 0.000 3.864 317 S HA 0.294 4.763 4.470 -0.000 0.000 0.202 317 S C 0.448 175.014 174.600 -0.056 0.000 1.402 317 S CA -0.512 57.669 58.200 -0.032 0.000 1.072 317 S CB -1.587 61.604 63.200 -0.015 0.000 1.383 317 S HN 0.468 nan 8.310 nan 0.000 0.458 318 I N -0.984 119.546 120.570 -0.066 0.000 2.545 318 I HA 0.618 4.788 4.170 -0.000 0.000 0.292 318 I C -2.642 173.447 176.117 -0.045 0.000 1.040 318 I CA -2.556 58.722 61.300 -0.036 0.000 1.068 318 I CB 1.536 39.530 38.000 -0.010 0.000 1.251 318 I HN 0.016 nan 8.210 nan 0.000 0.424 319 P HA -0.011 nan 4.420 nan 0.000 0.265 319 P C -0.587 176.655 177.300 -0.097 0.000 1.187 319 P CA 0.047 63.114 63.100 -0.055 0.000 0.766 319 P CB 0.562 32.238 31.700 -0.040 0.000 0.820 320 E N 1.444 121.576 120.200 -0.114 0.000 2.384 320 E HA 0.093 4.442 4.350 -0.000 0.000 0.266 320 E C -0.760 175.710 176.600 -0.218 0.000 1.012 320 E CA 0.273 56.576 56.400 -0.163 0.000 0.901 320 E CB 0.268 29.884 29.700 -0.139 0.000 0.967 320 E HN 0.329 nan 8.360 nan 0.000 0.435 321 T N 6.186 120.542 114.554 -0.330 0.000 3.008 321 T HA 0.280 4.629 4.350 -0.000 0.000 0.328 321 T C -0.357 173.861 174.700 -0.802 0.000 1.020 321 T CA -0.609 61.196 62.100 -0.491 0.000 1.043 321 T CB -0.123 68.454 68.868 -0.485 0.000 1.010 321 T HN 0.472 nan 8.240 nan 0.000 0.466 322 I N 0.178 120.378 120.570 -0.617 0.000 2.532 322 I HA 0.809 4.978 4.170 -0.000 0.000 0.292 322 I C -0.776 174.917 176.117 -0.706 0.000 1.014 322 I CA -0.545 60.406 61.300 -0.582 0.000 1.340 322 I CB 0.234 38.070 38.000 -0.274 0.000 1.422 322 I HN 0.250 nan 8.210 nan 0.000 0.528 323 F N 2.025 121.859 119.950 -0.192 0.000 2.507 323 F HA 0.520 5.047 4.527 -0.000 0.000 0.327 323 F C 0.501 176.239 175.800 -0.102 0.000 1.068 323 F CA -0.859 57.013 58.000 -0.213 0.000 0.965 323 F CB 1.180 39.897 39.000 -0.472 0.000 1.192 323 F HN 0.656 nan 8.300 nan 0.000 0.476 324 E N 1.156 121.439 120.200 0.138 0.000 2.392 324 E HA 0.542 4.891 4.350 -0.000 0.000 0.259 324 E C -0.500 176.148 176.600 0.080 0.000 1.108 324 E CA -0.883 55.558 56.400 0.069 0.000 0.916 324 E CB 0.909 30.639 29.700 0.050 0.000 0.989 324 E HN 0.678 nan 8.360 nan 0.000 0.432 325 A N 1.957 124.779 122.820 0.003 0.000 2.540 325 A HA 0.037 4.357 4.320 -0.000 0.000 0.239 325 A C 1.175 178.755 177.584 -0.006 0.000 1.061 325 A CA 0.316 52.325 52.037 -0.048 0.000 0.758 325 A CB -0.063 18.801 19.000 -0.227 0.000 0.991 325 A HN 0.772 nan 8.150 nan 0.000 0.502 326 T N -0.604 113.993 114.554 0.072 0.000 3.113 326 T HA 0.222 4.572 4.350 -0.000 0.000 0.256 326 T C 0.120 174.900 174.700 0.133 0.000 1.131 326 T CA 1.232 63.398 62.100 0.110 0.000 1.074 326 T CB -0.725 68.219 68.868 0.126 0.000 0.944 326 T HN 1.000 nan 8.240 nan 0.000 0.516 327 Y N -0.553 119.726 120.300 -0.035 0.000 2.544 327 Y HA 0.746 5.296 4.550 -0.000 0.000 0.342 327 Y C -3.233 172.650 175.900 -0.028 0.000 1.062 327 Y CA -3.047 55.014 58.100 -0.065 0.000 1.023 327 Y CB 0.735 39.109 38.460 -0.142 0.000 1.308 327 Y HN -0.207 nan 8.280 nan 0.000 0.457 328 P HA 0.176 nan 4.420 nan 0.000 0.281 328 P C 0.046 177.338 177.300 -0.014 0.000 1.249 328 P CA -0.243 62.801 63.100 -0.093 0.000 0.810 328 P CB 2.339 34.025 31.700 -0.023 0.000 1.008 329 E N 0.839 120.999 120.200 -0.067 0.000 2.085 329 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 329 E C -0.174 176.470 176.600 0.074 0.000 0.994 329 E CA 1.044 57.459 56.400 0.025 0.000 0.801 329 E CB 0.144 29.820 29.700 -0.040 0.000 0.743 329 E HN 0.210 nan 8.360 nan 0.000 0.453 330 V N 2.289 122.212 119.914 0.016 0.000 2.350 330 V HA 0.126 4.246 4.120 -0.000 0.000 0.285 330 V C -0.664 175.428 176.094 -0.004 0.000 1.014 330 V CA -0.802 61.502 62.300 0.006 0.000 0.831 330 V CB 1.377 33.146 31.823 -0.089 0.000 1.000 330 V HN 0.085 nan 8.190 nan 0.000 0.433 331 D N 3.985 124.391 120.400 0.010 0.000 2.339 331 D HA 0.168 4.807 4.640 -0.000 0.000 0.241 331 D C 0.868 176.963 176.300 -0.342 0.000 1.183 331 D CA -0.169 53.740 54.000 -0.152 0.000 0.859 331 D CB 1.339 42.038 40.800 -0.169 0.000 1.067 331 D HN 0.495 nan 8.370 nan 0.000 0.484 332 E N 3.063 123.154 120.200 -0.181 0.000 2.476 332 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 332 E C 0.243 176.858 176.600 0.025 0.000 1.064 332 E CA -0.269 56.087 56.400 -0.073 0.000 0.866 332 E CB -0.118 29.579 29.700 -0.006 0.000 0.952 332 E HN 0.505 nan 8.360 nan 0.000 0.492 333 F N 0.561 120.602 119.950 0.151 0.000 3.067 333 F HA -0.250 4.277 4.527 -0.000 0.000 0.279 333 F C 1.062 176.924 175.800 0.104 0.000 0.945 333 F CA 0.582 58.659 58.000 0.129 0.000 0.948 333 F CB -2.362 36.712 39.000 0.124 0.000 0.898 333 F HN 0.152 nan 8.300 nan 0.000 0.746 334 E N -1.075 119.244 120.200 0.198 0.000 2.371 334 E HA -0.035 4.315 4.350 -0.000 0.000 0.194 334 E C 0.474 177.162 176.600 0.147 0.000 1.012 334 E CA 0.508 56.999 56.400 0.152 0.000 0.860 334 E CB 0.175 29.934 29.700 0.099 0.000 0.811 334 E HN 0.347 nan 8.360 nan 0.000 0.502 335 D N 0.356 120.852 120.400 0.160 0.000 2.225 335 D HA 0.027 4.666 4.640 -0.000 0.000 0.249 335 D C 0.846 177.242 176.300 0.161 0.000 1.052 335 D CA 0.004 54.089 54.000 0.141 0.000 0.909 335 D CB 1.734 42.610 40.800 0.127 0.000 1.186 335 D HN -0.046 nan 8.370 nan 0.000 0.431 336 S N -0.284 115.496 115.700 0.134 0.000 2.607 336 S HA -0.013 4.456 4.470 -0.000 0.000 0.224 336 S C 0.785 175.471 174.600 0.143 0.000 0.969 336 S CA 0.078 58.360 58.200 0.137 0.000 0.927 336 S CB -0.063 63.206 63.200 0.114 0.000 0.772 336 S HN 0.331 nan 8.310 nan 0.000 0.533 337 T N 2.624 117.260 114.554 0.136 0.000 2.797 337 T HA 0.467 4.817 4.350 -0.000 0.000 0.279 337 T C -0.209 174.572 174.700 0.135 0.000 0.991 337 T CA -0.671 61.505 62.100 0.127 0.000 0.979 337 T CB 1.387 70.317 68.868 0.102 0.000 0.943 337 T HN 0.219 nan 8.240 nan 0.000 0.444 338 L N 3.636 124.917 121.223 0.097 0.000 2.453 338 L HA 0.150 4.489 4.340 -0.000 0.000 0.272 338 L C 1.311 178.277 176.870 0.161 0.000 1.182 338 L CA -0.356 54.539 54.840 0.092 0.000 0.858 338 L CB 0.352 42.333 42.059 -0.130 0.000 1.120 338 L HN 0.674 nan 8.230 nan 0.000 0.474 339 N N 3.125 121.989 118.700 0.274 0.000 2.356 339 N HA -0.122 4.618 4.740 -0.000 0.000 0.252 339 N C 1.113 176.649 175.510 0.043 0.000 1.241 339 N CA 0.162 53.286 53.050 0.122 0.000 0.861 339 N CB 0.735 39.223 38.487 0.001 0.000 1.075 339 N HN 0.664 nan 8.380 nan 0.000 0.461 340 I N 3.600 124.177 120.570 0.012 0.000 2.502 340 I HA -0.283 3.887 4.170 -0.000 0.000 0.258 340 I C 1.406 177.518 176.117 -0.009 0.000 1.172 340 I CA 1.094 62.411 61.300 0.029 0.000 1.430 340 I CB -0.057 37.954 38.000 0.018 0.000 1.086 340 I HN 0.560 nan 8.210 nan 0.000 0.440 341 N N 0.094 118.690 118.700 -0.173 0.000 2.515 341 N HA -0.032 4.707 4.740 -0.000 0.000 0.185 341 N C -0.153 175.142 175.510 -0.358 0.000 1.109 341 N CA 0.428 53.284 53.050 -0.323 0.000 0.903 341 N CB 0.165 38.327 38.487 -0.541 0.000 0.969 341 N HN 0.145 nan 8.380 nan 0.000 0.450 342 F N 1.418 121.260 119.950 -0.180 0.000 2.394 342 F HA 0.372 4.899 4.527 -0.001 0.000 0.340 342 F C 0.620 176.299 175.800 -0.201 0.000 1.105 342 F CA -0.479 57.383 58.000 -0.230 0.000 1.124 342 F CB 1.104 39.955 39.000 -0.249 0.000 1.145 342 F HN -0.243 nan 8.300 nan 0.000 0.505 343 Q N 0.572 120.410 119.800 0.063 0.000 2.456 343 Q HA 0.547 4.887 4.340 -0.000 0.000 0.283 343 Q C -0.841 175.239 176.000 0.132 0.000 1.084 343 Q CA -1.045 54.802 55.803 0.073 0.000 0.801 343 Q CB 2.983 31.809 28.738 0.146 0.000 1.434 343 Q HN 0.727 nan 8.270 nan 0.000 0.419 344 T N -1.958 112.696 114.554 0.168 0.000 2.949 344 T HA 0.642 4.992 4.350 -0.000 0.000 0.287 344 T C -0.196 174.477 174.700 -0.045 0.000 1.034 344 T CA -0.860 61.272 62.100 0.052 0.000 1.018 344 T CB 0.690 69.586 68.868 0.046 0.000 1.135 344 T HN 0.381 nan 8.240 nan 0.000 0.532 345 L N 2.537 123.577 121.223 -0.305 0.000 2.278 345 L HA 0.415 4.755 4.340 -0.000 0.000 0.287 345 L C 1.356 178.046 176.870 -0.300 0.000 1.072 345 L CA -0.458 54.065 54.840 -0.528 0.000 0.819 345 L CB 0.292 41.998 42.059 -0.587 0.000 1.176 345 L HN 0.855 nan 8.230 nan 0.000 0.435 346 R N 1.338 121.695 120.500 -0.238 0.000 1.732 346 R HA -0.282 4.058 4.340 -0.000 0.000 0.091 346 R C 0.396 176.530 176.300 -0.277 0.000 0.933 346 R CA 2.242 58.243 56.100 -0.165 0.000 1.938 346 R CB -1.450 28.724 30.300 -0.211 0.000 0.530 346 R HN 0.704 nan 8.270 nan 0.000 0.704 347 I N 0.330 120.686 120.570 -0.357 0.000 2.676 347 I HA 0.561 4.731 4.170 -0.000 0.000 0.309 347 I C -2.266 173.462 176.117 -0.648 0.000 0.990 347 I CA -2.689 58.267 61.300 -0.574 0.000 1.168 347 I CB 1.435 39.233 38.000 -0.337 0.000 1.343 347 I HN -0.151 nan 8.210 nan 0.000 0.482 348 P HA 0.036 nan 4.420 nan 0.000 0.272 348 P C -0.892 176.377 177.300 -0.052 0.000 1.223 348 P CA 0.024 62.937 63.100 -0.310 0.000 0.784 348 P CB 0.533 32.105 31.700 -0.213 0.000 0.923 349 F N 3.207 123.134 119.950 -0.039 0.000 2.462 349 F HA 0.220 4.747 4.527 -0.000 0.000 0.360 349 F C 0.492 176.270 175.800 -0.037 0.000 1.134 349 F CA 0.345 58.314 58.000 -0.051 0.000 1.148 349 F CB -0.170 38.813 39.000 -0.028 0.000 1.147 349 F HN 0.277 nan 8.300 nan 0.000 0.550 350 T N 1.587 115.847 114.554 -0.490 0.000 2.905 350 T HA 0.305 4.654 4.350 -0.000 0.000 0.283 350 T C 0.965 175.360 174.700 -0.508 0.000 1.031 350 T CA -0.916 60.946 62.100 -0.397 0.000 1.002 350 T CB 1.070 69.801 68.868 -0.229 0.000 1.200 350 T HN 0.410 nan 8.240 nan 0.000 0.560 351 N N 0.270 118.804 118.700 -0.277 0.000 2.364 351 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 351 N C 1.588 177.018 175.510 -0.134 0.000 1.022 351 N CA 0.967 53.915 53.050 -0.169 0.000 0.883 351 N CB -0.467 37.964 38.487 -0.094 0.000 0.965 351 N HN 0.795 nan 8.380 nan 0.000 0.438 352 E N 0.935 121.021 120.200 -0.190 0.000 2.072 352 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 352 E C 1.884 178.442 176.600 -0.070 0.000 0.985 352 E CA 0.865 57.157 56.400 -0.180 0.000 0.801 352 E CB -0.185 29.409 29.700 -0.177 0.000 0.750 352 E HN 0.294 nan 8.360 nan 0.000 0.452 353 L N -1.187 119.926 121.223 -0.184 0.000 2.095 353 L HA 0.234 4.573 4.340 -0.000 0.000 0.204 353 L C 1.351 178.272 176.870 0.084 0.000 1.080 353 L CA 0.709 55.463 54.840 -0.144 0.000 0.759 353 L CB -0.096 41.807 42.059 -0.261 0.000 0.914 353 L HN 0.252 nan 8.230 nan 0.000 0.439 354 G N -1.887 106.834 108.800 -0.132 0.000 2.554 354 G HA2 0.446 4.405 3.960 -0.000 0.000 0.306 354 G HA3 0.446 4.405 3.960 -0.000 0.000 0.306 354 G C -1.747 173.116 174.900 -0.062 0.000 1.320 354 G CA -0.082 44.986 45.100 -0.053 0.000 0.800 354 G HN -0.124 nan 8.290 nan 0.000 0.481 355 S N -1.653 114.096 115.700 0.081 0.000 2.537 355 S HA 0.518 4.988 4.470 -0.000 0.000 0.271 355 S C -0.367 174.317 174.600 0.141 0.000 1.148 355 S CA -0.576 57.703 58.200 0.132 0.000 0.868 355 S CB 1.376 64.662 63.200 0.142 0.000 1.115 355 S HN 0.636 nan 8.310 nan 0.000 0.461 356 L N 2.988 124.312 121.223 0.169 0.000 2.766 356 L HA 0.231 4.570 4.340 -0.000 0.000 0.242 356 L C 1.906 178.861 176.870 0.142 0.000 1.136 356 L CA 0.622 55.545 54.840 0.138 0.000 0.933 356 L CB 0.411 42.565 42.059 0.158 0.000 1.241 356 L HN 0.896 nan 8.230 nan 0.000 0.522 357 T N -5.466 109.166 114.554 0.130 0.000 3.038 357 T HA 0.004 4.353 4.350 -0.000 0.000 0.244 357 T C 1.617 176.384 174.700 0.112 0.000 1.016 357 T CA -0.056 62.115 62.100 0.118 0.000 1.098 357 T CB 0.125 69.055 68.868 0.103 0.000 0.954 357 T HN 0.082 nan 8.240 nan 0.000 0.469 358 Q N 1.434 121.300 119.800 0.111 0.000 2.096 358 Q HA 0.086 4.425 4.340 -0.000 0.000 0.204 358 Q C 0.936 176.991 176.000 0.092 0.000 0.982 358 Q CA 1.430 57.297 55.803 0.106 0.000 0.850 358 Q CB -0.141 28.680 28.738 0.138 0.000 0.901 358 Q HN 0.678 nan 8.270 nan 0.000 0.422 359 A N 1.567 124.444 122.820 0.094 0.000 2.664 359 A HA 0.411 4.731 4.320 -0.000 0.000 0.338 359 A C -2.512 175.200 177.584 0.213 0.000 1.280 359 A CA -1.604 50.489 52.037 0.093 0.000 0.809 359 A CB 0.540 19.538 19.000 -0.003 0.000 1.114 359 A HN -0.042 nan 8.150 nan 0.000 0.479 360 P HA -0.014 nan 4.420 nan 0.000 0.263 360 P C 0.117 177.622 177.300 0.343 0.000 1.175 360 P CA 0.962 64.203 63.100 0.236 0.000 0.761 360 P CB 0.005 31.814 31.700 0.182 0.000 0.794 361 N N -0.748 118.107 118.700 0.258 0.000 2.747 361 N HA -0.225 4.514 4.740 -0.000 0.000 0.249 361 N C -0.612 174.940 175.510 0.070 0.000 1.107 361 N CA 0.660 53.822 53.050 0.186 0.000 0.707 361 N CB -1.701 36.851 38.487 0.108 0.000 1.054 361 N HN 0.644 nan 8.380 nan 0.000 0.555 362 H N -0.872 118.350 119.070 0.253 0.000 3.012 362 H HA 0.553 5.109 4.556 -0.000 0.000 0.367 362 H C -1.175 174.112 175.328 -0.069 0.000 1.211 362 H CA -0.811 55.349 56.048 0.188 0.000 1.139 362 H CB 1.150 31.001 29.762 0.148 0.000 1.838 362 H HN 0.050 nan 8.280 nan 0.000 0.550 363 L N 2.183 123.263 121.223 -0.239 0.000 2.283 363 L HA 0.420 4.760 4.340 -0.000 0.000 0.281 363 L C -0.212 176.603 176.870 -0.092 0.000 1.033 363 L CA -0.314 54.233 54.840 -0.488 0.000 0.848 363 L CB 0.330 41.628 42.059 -1.269 0.000 1.226 363 L HN 0.556 nan 8.230 nan 0.000 0.429 364 R N 5.282 125.735 120.500 -0.078 0.000 2.265 364 R HA 0.575 4.915 4.340 -0.000 0.000 0.314 364 R C -1.509 174.642 176.300 -0.250 0.000 1.053 364 R CA -0.398 55.601 56.100 -0.168 0.000 0.931 364 R CB 0.533 30.665 30.300 -0.280 0.000 1.024 364 R HN 0.753 nan 8.270 nan 0.000 0.457 365 L N 6.042 127.150 121.223 -0.192 0.000 2.343 365 L HA 0.415 4.755 4.340 -0.000 0.000 0.278 365 L C -0.936 175.836 176.870 -0.165 0.000 0.996 365 L CA -0.851 53.920 54.840 -0.114 0.000 0.831 365 L CB 1.358 43.477 42.059 0.100 0.000 1.232 365 L HN 0.586 nan 8.230 nan 0.000 0.413 366 F N 1.311 121.340 119.950 0.132 0.000 2.445 366 F HA 0.308 4.835 4.527 -0.000 0.000 0.359 366 F C 1.431 177.363 175.800 0.221 0.000 1.101 366 F CA -0.423 57.663 58.000 0.142 0.000 1.177 366 F CB 0.753 39.802 39.000 0.081 0.000 1.110 366 F HN 0.482 nan 8.300 nan 0.000 0.522 367 G N 2.723 111.723 108.800 0.333 0.000 2.225 367 G HA2 0.203 4.162 3.960 -0.000 0.000 0.245 367 G HA3 0.203 4.162 3.960 -0.000 0.000 0.245 367 G C -0.472 174.563 174.900 0.226 0.000 1.249 367 G CA 0.159 45.412 45.100 0.254 0.000 0.919 367 G HN 0.763 nan 8.290 nan 0.000 0.486 368 H N 0.530 119.693 119.070 0.155 0.000 4.071 368 H HA 0.365 4.921 4.556 -0.001 0.000 0.384 368 H C 0.346 175.725 175.328 0.085 0.000 1.441 368 H CA -0.604 55.534 56.048 0.151 0.000 1.200 368 H CB 0.382 30.194 29.762 0.085 0.000 0.860 368 H HN 0.538 nan 8.280 nan 0.000 0.765 369 E N 0.617 120.961 120.200 0.240 0.000 2.392 369 E HA 0.234 4.583 4.350 -0.000 0.000 0.259 369 E C -0.057 176.585 176.600 0.070 0.000 1.108 369 E CA -0.244 56.233 56.400 0.128 0.000 0.916 369 E CB 0.739 30.521 29.700 0.136 0.000 0.989 369 E HN 0.504 nan 8.360 nan 0.000 0.432 370 S N 0.962 116.696 115.700 0.057 0.000 2.606 370 S HA 0.026 4.496 4.470 -0.000 0.000 0.257 370 S C 1.061 175.644 174.600 -0.027 0.000 1.327 370 S CA -0.467 57.742 58.200 0.015 0.000 0.984 370 S CB 0.311 63.556 63.200 0.077 0.000 0.941 370 S HN 0.513 nan 8.310 nan 0.000 0.576 371 L N 0.669 121.790 121.223 -0.171 0.000 2.549 371 L HA 0.002 4.342 4.340 -0.000 0.000 0.229 371 L C 2.415 179.368 176.870 0.139 0.000 1.158 371 L CA 1.146 55.798 54.840 -0.314 0.000 0.842 371 L CB -0.942 40.403 42.059 -1.192 0.000 0.952 371 L HN 1.013 nan 8.230 nan 0.000 0.452 372 T N -5.564 109.193 114.554 0.338 0.000 3.086 372 T HA 0.061 4.411 4.350 -0.000 0.000 0.250 372 T C 0.820 175.732 174.700 0.354 0.000 1.074 372 T CA -0.208 62.206 62.100 0.523 0.000 0.988 372 T CB 0.210 69.504 68.868 0.710 0.000 0.988 372 T HN 0.062 nan 8.240 nan 0.000 0.530 373 S N 2.111 117.957 115.700 0.245 0.000 2.513 373 S HA 0.382 4.852 4.470 -0.000 0.000 0.276 373 S C 1.201 175.900 174.600 0.166 0.000 1.254 373 S CA -0.404 57.934 58.200 0.230 0.000 1.053 373 S CB 0.857 64.181 63.200 0.208 0.000 0.958 373 S HN 0.548 nan 8.310 nan 0.000 0.491 374 T N 2.544 117.190 114.554 0.153 0.000 3.206 374 T HA 0.313 4.663 4.350 -0.000 0.000 0.253 374 T C 0.634 175.134 174.700 -0.333 0.000 1.042 374 T CA -0.026 62.016 62.100 -0.096 0.000 0.931 374 T CB -0.434 68.325 68.868 -0.183 0.000 1.029 374 T HN 0.531 nan 8.240 nan 0.000 0.564 375 F N 1.485 121.427 119.950 -0.014 0.000 2.432 375 F HA 0.352 4.878 4.527 -0.001 0.000 0.247 375 F C 0.872 176.634 175.800 -0.064 0.000 0.972 375 F CA -0.371 57.609 58.000 -0.033 0.000 1.083 375 F CB 0.139 39.134 39.000 -0.008 0.000 1.285 375 F HN -0.042 nan 8.300 nan 0.000 0.693 376 T N 2.154 116.815 114.554 0.179 0.000 2.977 376 T HA 0.365 4.715 4.350 -0.000 0.000 0.346 376 T C -0.776 173.930 174.700 0.010 0.000 1.140 376 T CA -0.501 61.617 62.100 0.030 0.000 1.040 376 T CB 0.775 69.663 68.868 0.034 0.000 1.046 376 T HN 0.060 nan 8.240 nan 0.000 0.494 377 Q N 1.632 121.403 119.800 -0.048 0.000 2.331 377 Q HA 0.612 4.952 4.340 -0.000 0.000 0.267 377 Q C -0.429 175.554 176.000 -0.028 0.000 1.006 377 Q CA -0.868 54.922 55.803 -0.022 0.000 0.818 377 Q CB 2.241 30.953 28.738 -0.042 0.000 1.276 377 Q HN 0.727 nan 8.270 nan 0.000 0.450 378 A N 3.593 126.428 122.820 0.025 0.000 3.056 378 A HA 0.296 4.616 4.320 -0.000 0.000 0.274 378 A C -1.104 176.545 177.584 0.109 0.000 1.661 378 A CA 0.052 52.122 52.037 0.056 0.000 1.363 378 A CB -0.513 18.573 19.000 0.144 0.000 1.139 378 A HN 0.496 nan 8.150 nan 0.000 0.598 379 F N 2.310 122.180 119.950 -0.134 0.000 2.539 379 F HA 0.514 5.041 4.527 -0.001 0.000 0.328 379 F C -1.108 174.588 175.800 -0.174 0.000 1.148 379 F CA -1.537 56.349 58.000 -0.189 0.000 0.940 379 F CB 1.819 40.665 39.000 -0.258 0.000 1.194 379 F HN 0.020 nan 8.300 nan 0.000 0.438 380 V N 6.286 126.001 119.914 -0.332 0.000 2.347 380 V HA 0.866 4.986 4.120 -0.000 0.000 0.280 380 V C -0.036 175.633 176.094 -0.707 0.000 1.021 380 V CA -0.276 61.682 62.300 -0.570 0.000 0.847 380 V CB 0.670 32.049 31.823 -0.740 0.000 0.990 380 V HN 0.988 nan 8.190 nan 0.000 0.444 381 A N 5.803 128.281 122.820 -0.570 0.000 2.485 381 A HA 1.046 5.366 4.320 -0.000 0.000 0.292 381 A C -0.541 177.050 177.584 0.012 0.000 1.147 381 A CA -0.982 50.847 52.037 -0.347 0.000 0.750 381 A CB 2.044 20.717 19.000 -0.545 0.000 1.331 381 A HN 0.945 nan 8.150 nan 0.000 0.419 382 R N 0.055 120.551 120.500 -0.007 0.000 2.837 382 R HA 0.739 5.078 4.340 -0.000 0.000 0.271 382 R C -0.823 175.106 176.300 -0.619 0.000 0.993 382 R CA -0.919 55.005 56.100 -0.294 0.000 0.931 382 R CB 1.313 31.320 30.300 -0.487 0.000 1.206 382 R HN 0.640 nan 8.270 nan 0.000 0.474 383 R N 0.538 120.435 120.500 -1.004 0.000 2.694 383 R HA 0.083 4.422 4.340 -0.000 0.000 0.268 383 R C -0.735 175.260 176.300 -0.509 0.000 1.061 383 R CA -0.106 55.348 56.100 -1.075 0.000 1.133 383 R CB 0.430 30.218 30.300 -0.853 0.000 1.020 383 R HN 0.485 nan 8.270 nan 0.000 0.475 384 W N 2.402 123.395 121.300 -0.512 0.000 2.433 384 W HA 0.175 4.834 4.660 -0.000 0.000 0.331 384 W C 0.339 176.735 176.519 -0.204 0.000 1.110 384 W CA -0.232 56.938 57.345 -0.291 0.000 1.450 384 W CB 0.506 29.986 29.460 0.033 0.000 1.348 384 W HN 0.537 nan 8.180 nan 0.000 0.415 385 Q N 2.027 121.791 119.800 -0.061 0.000 2.222 385 Q HA 0.141 4.481 4.340 -0.000 0.000 0.206 385 Q C 0.447 176.503 176.000 0.093 0.000 0.877 385 Q CA 0.069 55.875 55.803 0.005 0.000 0.958 385 Q CB 0.548 29.244 28.738 -0.070 0.000 1.075 385 Q HN 0.307 nan 8.270 nan 0.000 0.483 386 S N -0.996 114.803 115.700 0.164 0.000 2.586 386 S HA 0.278 4.748 4.470 -0.000 0.000 0.277 386 S C -0.781 173.996 174.600 0.294 0.000 1.131 386 S CA -0.764 57.562 58.200 0.210 0.000 0.848 386 S CB 0.478 63.789 63.200 0.186 0.000 1.091 386 S HN 0.226 nan 8.310 nan 0.000 0.453 387 L N 1.829 123.140 121.223 0.147 0.000 2.728 387 L HA 0.408 4.747 4.340 -0.000 0.000 0.235 387 L C -0.444 176.150 176.870 -0.460 0.000 1.197 387 L CA 0.116 54.910 54.840 -0.077 0.000 0.992 387 L CB -0.382 41.611 42.059 -0.110 0.000 1.263 387 L HN 0.729 nan 8.230 nan 0.000 0.484 388 H N -0.318 118.772 119.070 0.033 0.000 2.699 388 H HA 0.339 4.895 4.556 -0.000 0.000 0.256 388 H C -0.766 174.539 175.328 -0.038 0.000 1.376 388 H CA -0.586 55.425 56.048 -0.061 0.000 1.549 388 H CB 0.591 30.339 29.762 -0.024 0.000 1.686 388 H HN 0.102 nan 8.280 nan 0.000 0.550 389 F N -1.038 118.786 119.950 -0.209 0.000 2.754 389 F HA 0.696 5.222 4.527 -0.001 0.000 0.320 389 F C -1.392 174.211 175.800 -0.329 0.000 1.156 389 F CA -1.218 56.581 58.000 -0.336 0.000 0.950 389 F CB 1.945 40.619 39.000 -0.544 0.000 1.388 389 F HN 0.122 nan 8.300 nan 0.000 0.485 390 E N 1.140 121.290 120.200 -0.083 0.000 2.265 390 E HA 0.671 5.021 4.350 -0.000 0.000 0.262 390 E C -1.705 174.890 176.600 -0.007 0.000 0.889 390 E CA -0.926 55.387 56.400 -0.145 0.000 0.789 390 E CB 1.859 31.437 29.700 -0.204 0.000 1.221 390 E HN 1.048 nan 8.360 nan 0.000 0.414 391 A N 4.167 127.034 122.820 0.078 0.000 2.325 391 A HA 0.701 5.021 4.320 -0.000 0.000 0.333 391 A C -0.669 176.919 177.584 0.007 0.000 1.155 391 A CA -0.472 51.606 52.037 0.068 0.000 0.814 391 A CB 1.422 20.611 19.000 0.315 0.000 1.206 391 A HN 0.700 nan 8.150 nan 0.000 0.482 392 E N 0.030 120.163 120.200 -0.111 0.000 2.392 392 E HA 0.619 4.969 4.350 -0.000 0.000 0.279 392 E C -1.374 175.288 176.600 0.103 0.000 0.964 392 E CA -0.384 56.085 56.400 0.115 0.000 0.777 392 E CB 2.226 32.056 29.700 0.217 0.000 1.249 392 E HN 0.708 nan 8.360 nan 0.000 0.449 393 T N 0.626 115.305 114.554 0.210 0.000 2.821 393 T HA 0.759 5.108 4.350 -0.000 0.000 0.306 393 T C -1.993 172.670 174.700 -0.062 0.000 1.313 393 T CA -0.053 62.053 62.100 0.010 0.000 1.012 393 T CB 1.487 70.599 68.868 0.407 0.000 1.298 393 T HN 0.560 nan 8.240 nan 0.000 0.502 394 A N 1.886 124.514 122.820 -0.320 0.000 2.359 394 A HA 0.806 5.125 4.320 -0.000 0.000 0.303 394 A C -1.036 176.497 177.584 -0.084 0.000 1.066 394 A CA -0.626 51.241 52.037 -0.283 0.000 0.730 394 A CB 1.574 20.244 19.000 -0.551 0.000 1.211 394 A HN 0.944 nan 8.150 nan 0.000 0.439 395 V N 2.028 121.896 119.914 -0.076 0.000 2.656 395 V HA 0.582 4.702 4.120 -0.000 0.000 0.307 395 V C -0.468 175.550 176.094 -0.127 0.000 1.051 395 V CA -0.500 61.647 62.300 -0.256 0.000 0.893 395 V CB 1.728 33.190 31.823 -0.602 0.000 0.999 395 V HN 0.968 nan 8.190 nan 0.000 0.426 396 E N 5.560 125.652 120.200 -0.180 0.000 2.035 396 E HA 0.419 4.769 4.350 -0.000 0.000 0.271 396 E C -1.939 174.449 176.600 -0.353 0.000 0.953 396 E CA -0.458 55.720 56.400 -0.371 0.000 0.777 396 E CB 0.905 30.348 29.700 -0.428 0.000 1.104 396 E HN 0.533 nan 8.360 nan 0.000 0.408 397 F N 4.490 124.021 119.950 -0.699 0.000 2.561 397 F HA 0.376 4.902 4.527 -0.001 0.000 0.313 397 F C -1.782 173.627 175.800 -0.652 0.000 1.126 397 F CA -1.004 56.672 58.000 -0.540 0.000 0.918 397 F CB 1.278 40.087 39.000 -0.318 0.000 1.199 397 F HN 0.334 nan 8.300 nan 0.000 0.444 398 Y N 5.847 125.832 120.300 -0.524 0.000 2.658 398 Y HA 0.344 4.893 4.550 -0.001 0.000 0.362 398 Y C -2.338 173.191 175.900 -0.619 0.000 1.017 398 Y CA -2.616 55.220 58.100 -0.440 0.000 1.134 398 Y CB -0.030 38.275 38.460 -0.258 0.000 1.144 398 Y HN 0.290 nan 8.280 nan 0.000 0.655 399 P HA 0.107 nan 4.420 nan 0.000 0.271 399 P C -0.072 177.045 177.300 -0.305 0.000 1.216 399 P CA 0.112 62.886 63.100 -0.544 0.000 0.771 399 P CB 1.760 33.236 31.700 -0.373 0.000 0.864 400 E N 1.356 121.348 120.200 -0.347 0.000 2.447 400 E HA 0.018 4.367 4.350 -0.000 0.000 0.204 400 E C 0.270 176.439 176.600 -0.718 0.000 0.977 400 E CA 0.162 56.268 56.400 -0.491 0.000 0.950 400 E CB 0.233 29.756 29.700 -0.296 0.000 0.975 400 E HN 0.625 nan 8.360 nan 0.000 0.496 401 N N -1.020 117.456 118.700 -0.373 0.000 2.455 401 N HA 0.109 4.849 4.740 -0.000 0.000 0.278 401 N C 0.185 175.752 175.510 0.095 0.000 1.291 401 N CA -0.886 52.092 53.050 -0.121 0.000 0.780 401 N CB 0.258 38.651 38.487 -0.157 0.000 1.520 401 N HN -0.063 nan 8.380 nan 0.000 0.486 402 F N -1.655 118.395 119.950 0.167 0.000 2.546 402 F HA 0.156 4.683 4.527 -0.001 0.000 0.298 402 F C 0.973 176.826 175.800 0.089 0.000 1.120 402 F CA 0.418 58.498 58.000 0.133 0.000 1.456 402 F CB -0.271 38.785 39.000 0.093 0.000 1.088 402 F HN 0.482 nan 8.300 nan 0.000 0.572 403 Q N 0.685 120.149 119.800 -0.560 0.000 2.322 403 Q HA 0.149 4.489 4.340 -0.000 0.000 0.203 403 Q C -0.358 175.574 176.000 -0.112 0.000 0.923 403 Q CA 0.112 55.675 55.803 -0.400 0.000 0.949 403 Q CB 0.091 28.502 28.738 -0.546 0.000 1.039 403 Q HN 0.596 nan 8.270 nan 0.000 0.496 404 Q N 0.248 120.049 119.800 0.001 0.000 2.325 404 Q HA 0.698 5.037 4.340 -0.000 0.000 0.270 404 Q C -1.292 174.900 176.000 0.319 0.000 1.020 404 Q CA -0.584 55.313 55.803 0.157 0.000 0.785 404 Q CB 2.251 31.055 28.738 0.110 0.000 1.259 404 Q HN 0.118 nan 8.270 nan 0.000 0.452 405 A N 1.586 124.587 122.820 0.301 0.000 2.549 405 A HA 0.947 5.267 4.320 -0.000 0.000 0.297 405 A C -1.681 175.828 177.584 -0.126 0.000 1.061 405 A CA -0.469 51.698 52.037 0.218 0.000 0.690 405 A CB 1.847 20.919 19.000 0.121 0.000 1.287 405 A HN 0.699 nan 8.150 nan 0.000 0.402 406 A N 0.455 123.079 122.820 -0.327 0.000 2.517 406 A HA 0.954 5.273 4.320 -0.000 0.000 0.297 406 A C -0.065 177.429 177.584 -0.151 0.000 1.050 406 A CA 0.266 52.029 52.037 -0.456 0.000 0.694 406 A CB 1.160 19.426 19.000 -1.223 0.000 1.277 406 A HN 2.659 nan 8.150 nan 0.000 0.400 407 G N -0.275 108.577 108.800 0.087 0.000 2.393 407 G HA2 0.569 4.529 3.960 -0.000 0.000 0.264 407 G HA3 0.569 4.529 3.960 -0.000 0.000 0.264 407 G C -1.949 173.133 174.900 0.303 0.000 1.221 407 G CA -0.202 45.030 45.100 0.220 0.000 0.912 407 G HN 1.542 nan 8.290 nan 0.000 0.483 408 L N 0.816 122.222 121.223 0.306 0.000 2.292 408 L HA 0.787 5.126 4.340 -0.000 0.000 0.284 408 L C -0.533 176.560 176.870 0.372 0.000 1.065 408 L CA -0.607 54.472 54.840 0.398 0.000 0.806 408 L CB 1.506 43.876 42.059 0.517 0.000 1.175 408 L HN 0.400 nan 8.230 nan 0.000 0.431 409 V N 4.992 125.153 119.914 0.411 0.000 2.569 409 V HA 0.446 4.565 4.120 -0.000 0.000 0.301 409 V C -0.541 175.913 176.094 0.600 0.000 1.044 409 V CA -0.910 61.622 62.300 0.386 0.000 0.874 409 V CB 1.767 33.543 31.823 -0.077 0.000 1.002 409 V HN 0.723 nan 8.190 nan 0.000 0.424 410 N N 3.732 122.828 118.700 0.660 0.000 2.426 410 N HA 0.428 5.168 4.740 -0.000 0.000 0.257 410 N C -1.342 174.539 175.510 0.618 0.000 1.002 410 N CA -0.106 53.325 53.050 0.634 0.000 0.942 410 N CB 1.918 40.714 38.487 0.515 0.000 1.112 410 N HN 0.811 nan 8.380 nan 0.000 0.499 411 Y N 2.194 122.767 120.300 0.456 0.000 2.524 411 Y HA 0.209 4.759 4.550 -0.001 0.000 0.347 411 Y C -0.612 175.519 175.900 0.385 0.000 1.005 411 Y CA -0.691 57.692 58.100 0.471 0.000 1.025 411 Y CB 1.488 40.288 38.460 0.567 0.000 1.275 411 Y HN 0.489 nan 8.280 nan 0.000 0.460 412 Y N 3.273 123.497 120.300 -0.128 0.000 2.583 412 Y HA 0.301 4.850 4.550 -0.001 0.000 0.270 412 Y C -0.296 175.373 175.900 -0.386 0.000 1.113 412 Y CA 0.721 58.745 58.100 -0.126 0.000 1.307 412 Y CB 0.486 38.862 38.460 -0.141 0.000 1.369 412 Y HN 0.760 nan 8.280 nan 0.000 0.506 413 N N -1.951 116.476 118.700 -0.455 0.000 2.972 413 N HA 0.104 4.844 4.740 -0.000 0.000 0.262 413 N C 0.340 175.630 175.510 -0.367 0.000 1.478 413 N CA 0.176 52.977 53.050 -0.416 0.000 0.841 413 N CB 0.466 38.959 38.487 0.010 0.000 1.512 413 N HN 0.100 nan 8.380 nan 0.000 0.548 414 T N -2.984 111.617 114.554 0.079 0.000 2.946 414 T HA -0.081 4.268 4.350 -0.000 0.000 0.271 414 T C 0.509 175.488 174.700 0.465 0.000 1.104 414 T CA 1.411 63.737 62.100 0.377 0.000 1.114 414 T CB -0.404 68.644 68.868 0.300 0.000 0.867 414 T HN 0.654 nan 8.240 nan 0.000 0.513 415 E N 0.616 120.919 120.200 0.173 0.000 2.489 415 E HA 0.188 4.538 4.350 -0.000 0.000 0.204 415 E C -0.158 176.361 176.600 -0.135 0.000 1.006 415 E CA -0.202 56.255 56.400 0.095 0.000 0.936 415 E CB 0.370 30.022 29.700 -0.079 0.000 1.002 415 E HN 0.480 nan 8.360 nan 0.000 0.488 416 N N 1.511 120.140 118.700 -0.119 0.000 2.549 416 N HA 0.184 4.923 4.740 -0.000 0.000 0.281 416 N C -1.266 174.229 175.510 -0.026 0.000 1.084 416 N CA -0.288 52.658 53.050 -0.174 0.000 0.862 416 N CB 1.428 39.865 38.487 -0.083 0.000 1.333 416 N HN 0.139 nan 8.380 nan 0.000 0.523 417 W N 0.248 121.554 121.300 0.010 0.000 2.986 417 W HA 0.387 5.047 4.660 -0.001 0.000 0.345 417 W C -1.493 175.134 176.519 0.181 0.000 1.191 417 W CA -0.870 56.551 57.345 0.128 0.000 1.170 417 W CB 0.531 30.127 29.460 0.228 0.000 1.438 417 W HN 0.225 nan 8.180 nan 0.000 0.567 418 T N -0.542 114.460 114.554 0.747 0.000 2.912 418 T HA 0.792 5.141 4.350 -0.000 0.000 0.299 418 T C -1.053 174.055 174.700 0.680 0.000 1.052 418 T CA -0.452 62.042 62.100 0.657 0.000 0.996 418 T CB 1.926 71.174 68.868 0.633 0.000 1.070 418 T HN 1.310 nan 8.240 nan 0.000 0.465 419 A N 2.294 125.407 122.820 0.488 0.000 2.459 419 A HA 0.724 5.043 4.320 -0.000 0.000 0.296 419 A C -1.444 176.157 177.584 0.028 0.000 1.039 419 A CA -0.797 51.384 52.037 0.240 0.000 0.698 419 A CB 1.668 20.757 19.000 0.149 0.000 1.261 419 A HN 0.929 nan 8.150 nan 0.000 0.405 420 L N 2.278 123.424 121.223 -0.129 0.000 2.297 420 L HA 0.529 4.869 4.340 -0.000 0.000 0.277 420 L C -0.225 176.641 176.870 -0.006 0.000 1.040 420 L CA 0.411 55.138 54.840 -0.187 0.000 0.867 420 L CB 0.569 42.377 42.059 -0.417 0.000 1.244 420 L HN 0.773 nan 8.230 nan 0.000 0.433 421 Q N 2.610 122.423 119.800 0.022 0.000 2.387 421 Q HA 0.606 4.946 4.340 -0.000 0.000 0.273 421 Q C -1.009 175.038 176.000 0.078 0.000 1.089 421 Q CA -1.074 54.758 55.803 0.049 0.000 0.824 421 Q CB 2.902 31.662 28.738 0.037 0.000 1.367 421 Q HN 0.313 nan 8.270 nan 0.000 0.443 422 V N 1.656 121.636 119.914 0.110 0.000 2.455 422 V HA 0.348 4.468 4.120 -0.000 0.000 0.273 422 V C 0.147 176.405 176.094 0.274 0.000 1.045 422 V CA 0.259 62.667 62.300 0.180 0.000 0.976 422 V CB 0.957 32.915 31.823 0.225 0.000 0.993 422 V HN 0.832 nan 8.190 nan 0.000 0.475 423 T N 2.915 117.586 114.554 0.195 0.000 2.669 423 T HA 0.513 4.863 4.350 -0.000 0.000 0.283 423 T C -1.373 173.433 174.700 0.178 0.000 1.019 423 T CA -0.572 61.661 62.100 0.221 0.000 1.039 423 T CB 1.648 70.630 68.868 0.189 0.000 1.374 423 T HN 0.860 nan 8.240 nan 0.000 0.523 424 H N 0.501 119.623 119.070 0.086 0.000 2.489 424 H HA 0.645 5.201 4.556 -0.001 0.000 0.343 424 H C -1.229 174.156 175.328 0.095 0.000 1.086 424 H CA -0.443 55.640 56.048 0.060 0.000 1.198 424 H CB 1.318 31.096 29.762 0.028 0.000 1.490 424 H HN 0.584 nan 8.280 nan 0.000 0.504 425 D N 2.819 122.896 120.400 -0.539 0.000 2.256 425 D HA 0.135 4.775 4.640 -0.000 0.000 0.246 425 D C 0.509 176.437 176.300 -0.621 0.000 1.042 425 D CA -0.476 53.294 54.000 -0.384 0.000 0.841 425 D CB 1.586 42.269 40.800 -0.196 0.000 1.223 425 D HN 0.691 nan 8.370 nan 0.000 0.470 426 E N 1.285 121.318 120.200 -0.280 0.000 2.118 426 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 426 E C 1.173 177.715 176.600 -0.097 0.000 0.992 426 E CA 1.244 57.581 56.400 -0.105 0.000 0.804 426 E CB 0.181 29.878 29.700 -0.005 0.000 0.741 426 E HN 0.492 nan 8.360 nan 0.000 0.458 427 E N -0.294 119.841 120.200 -0.109 0.000 2.166 427 E HA 0.052 4.402 4.350 -0.000 0.000 0.192 427 E C 1.974 178.528 176.600 -0.077 0.000 0.967 427 E CA 0.525 56.881 56.400 -0.072 0.000 0.840 427 E CB 0.193 29.858 29.700 -0.058 0.000 0.795 427 E HN 0.304 nan 8.360 nan 0.000 0.470 428 L N -0.226 120.932 121.223 -0.109 0.000 2.554 428 L HA 0.229 4.568 4.340 -0.000 0.000 0.225 428 L C 1.317 178.127 176.870 -0.101 0.000 1.104 428 L CA 0.310 55.097 54.840 -0.088 0.000 0.866 428 L CB -0.072 41.944 42.059 -0.071 0.000 1.047 428 L HN 0.139 nan 8.230 nan 0.000 0.468 429 G N 0.938 109.628 108.800 -0.183 0.000 2.498 429 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.245 429 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.245 429 G C -0.132 174.706 174.900 -0.104 0.000 1.204 429 G CA -0.500 44.523 45.100 -0.129 0.000 0.933 429 G HN 0.212 nan 8.290 nan 0.000 0.574 430 R N 0.777 121.281 120.500 0.007 0.000 2.449 430 R HA 0.452 4.792 4.340 -0.000 0.000 0.296 430 R C 0.618 176.910 176.300 -0.013 0.000 1.047 430 R CA 0.971 57.081 56.100 0.018 0.000 1.018 430 R CB -0.121 30.188 30.300 0.015 0.000 0.962 430 R HN 0.735 nan 8.270 nan 0.000 0.428 431 I N -0.580 119.994 120.570 0.007 0.000 2.969 431 I HA 0.429 4.599 4.170 -0.000 0.000 0.307 431 I C -1.307 174.825 176.117 0.025 0.000 1.149 431 I CA -1.468 59.834 61.300 0.004 0.000 1.008 431 I CB 1.815 39.808 38.000 -0.013 0.000 1.232 431 I HN 0.276 nan 8.210 nan 0.000 0.435 432 L N 3.134 124.354 121.223 -0.005 0.000 2.262 432 L HA 0.549 4.888 4.340 -0.000 0.000 0.288 432 L C -0.409 176.437 176.870 -0.040 0.000 1.035 432 L CA 0.244 55.067 54.840 -0.027 0.000 0.820 432 L CB 0.774 42.753 42.059 -0.133 0.000 1.204 432 L HN 0.746 nan 8.230 nan 0.000 0.424 433 E N 3.685 123.888 120.200 0.005 0.000 2.207 433 E HA 0.544 4.893 4.350 -0.000 0.000 0.270 433 E C -1.679 174.930 176.600 0.016 0.000 0.927 433 E CA -0.613 55.797 56.400 0.017 0.000 0.799 433 E CB 1.658 31.391 29.700 0.054 0.000 1.172 433 E HN 0.523 nan 8.360 nan 0.000 0.404 434 L N 3.419 124.655 121.223 0.021 0.000 2.298 434 L HA 0.574 4.913 4.340 -0.000 0.000 0.284 434 L C -1.118 175.812 176.870 0.099 0.000 1.013 434 L CA 0.053 54.908 54.840 0.026 0.000 0.824 434 L CB 1.647 43.709 42.059 0.006 0.000 1.221 434 L HN 0.540 nan 8.230 nan 0.000 0.418 435 T N 6.354 121.017 114.554 0.182 0.000 2.829 435 T HA 0.660 5.009 4.350 -0.000 0.000 0.280 435 T C -0.302 174.554 174.700 0.261 0.000 0.999 435 T CA -0.212 62.045 62.100 0.262 0.000 0.983 435 T CB 1.123 70.239 68.868 0.414 0.000 0.968 435 T HN 0.431 nan 8.240 nan 0.000 0.446 436 I N 1.603 122.205 120.570 0.054 0.000 2.509 436 I HA 0.462 4.632 4.170 -0.000 0.000 0.293 436 I C -0.436 175.370 176.117 -0.519 0.000 1.020 436 I CA -0.814 60.395 61.300 -0.152 0.000 1.088 436 I CB 1.854 39.810 38.000 -0.073 0.000 1.267 436 I HN 0.598 nan 8.210 nan 0.000 0.430 437 C N 4.918 123.639 119.300 -0.964 0.000 2.335 437 C HA 0.373 4.833 4.460 -0.000 0.000 0.318 437 C C -0.515 174.036 174.990 -0.732 0.000 1.150 437 C CA -0.416 57.860 59.018 -1.237 0.000 1.466 437 C CB -0.265 26.221 27.740 -2.089 0.000 2.024 437 C HN 0.711 nan 8.230 nan 0.000 0.429 438 D N 4.568 124.685 120.400 -0.472 0.000 2.467 438 D HA 0.204 4.844 4.640 -0.000 0.000 0.220 438 D C 0.436 176.640 176.300 -0.159 0.000 1.103 438 D CA 0.475 54.344 54.000 -0.217 0.000 0.886 438 D CB 0.098 40.827 40.800 -0.119 0.000 1.025 438 D HN 0.656 nan 8.370 nan 0.000 0.514 439 N N 3.871 122.496 118.700 -0.125 0.000 2.725 439 N HA -0.276 4.464 4.740 -0.000 0.000 0.251 439 N C -0.171 175.333 175.510 -0.009 0.000 1.031 439 N CA 0.423 53.419 53.050 -0.091 0.000 0.720 439 N CB -0.993 37.415 38.487 -0.131 0.000 0.930 439 N HN 0.547 nan 8.380 nan 0.000 0.543 440 F N -1.949 117.785 119.950 -0.360 0.000 2.884 440 F HA -0.272 4.254 4.527 -0.001 0.000 0.294 440 F C 0.575 176.148 175.800 -0.378 0.000 0.723 440 F CA 0.975 58.740 58.000 -0.391 0.000 1.294 440 F CB -1.719 37.229 39.000 -0.086 0.000 1.551 440 F HN 0.161 nan 8.300 nan 0.000 0.363 441 S N 1.176 116.658 115.700 -0.364 0.000 2.434 441 S HA 0.616 5.086 4.470 -0.000 0.000 0.318 441 S C -0.043 174.345 174.600 -0.353 0.000 1.062 441 S CA -0.348 57.720 58.200 -0.219 0.000 1.116 441 S CB -0.008 63.126 63.200 -0.109 0.000 0.977 441 S HN 0.131 nan 8.310 nan 0.000 0.480 442 F N 3.149 122.989 119.950 -0.183 0.000 2.389 442 F HA 0.574 5.101 4.527 -0.001 0.000 0.337 442 F C 1.062 176.798 175.800 -0.106 0.000 1.112 442 F CA -0.181 57.714 58.000 -0.175 0.000 1.192 442 F CB 1.430 40.333 39.000 -0.162 0.000 1.185 442 F HN 0.567 nan 8.300 nan 0.000 0.552 443 S N 1.271 117.021 115.700 0.082 0.000 2.556 443 S HA 0.395 4.865 4.470 -0.000 0.000 0.280 443 S C -1.392 173.243 174.600 0.060 0.000 1.141 443 S CA -1.137 57.094 58.200 0.053 0.000 0.883 443 S CB 1.512 64.715 63.200 0.006 0.000 1.103 443 S HN 0.644 nan 8.310 nan 0.000 0.453 444 Q N 2.048 121.883 119.800 0.058 0.000 2.907 444 Q HA 0.322 4.661 4.340 -0.000 0.000 0.262 444 Q C -1.823 174.199 176.000 0.037 0.000 0.997 444 Q CA -1.970 53.869 55.803 0.060 0.000 0.797 444 Q CB 1.306 30.084 28.738 0.067 0.000 1.228 444 Q HN 0.641 nan 8.270 nan 0.000 0.466 445 P HA -0.161 nan 4.420 nan 0.000 0.223 445 P C 0.021 177.335 177.300 0.023 0.000 1.144 445 P CA 0.758 63.871 63.100 0.022 0.000 0.783 445 P CB 0.404 32.115 31.700 0.018 0.000 0.771 446 L N 1.125 122.364 121.223 0.027 0.000 2.407 446 L HA 0.121 4.461 4.340 -0.000 0.000 0.282 446 L C 1.549 178.429 176.870 0.017 0.000 1.110 446 L CA -0.104 54.751 54.840 0.024 0.000 0.863 446 L CB -0.392 41.681 42.059 0.023 0.000 1.207 446 L HN -0.065 nan 8.230 nan 0.000 0.454 447 N N 2.095 120.805 118.700 0.016 0.000 2.171 447 N HA -0.100 4.639 4.740 -0.000 0.000 0.184 447 N C 0.037 175.552 175.510 0.009 0.000 1.021 447 N CA 0.818 53.875 53.050 0.011 0.000 0.854 447 N CB 0.078 38.571 38.487 0.011 0.000 0.994 447 N HN 0.608 nan 8.380 nan 0.000 0.426 448 N N 1.600 120.309 118.700 0.015 0.000 2.469 448 N HA 0.102 4.842 4.740 -0.000 0.000 0.239 448 N C -0.986 174.531 175.510 0.013 0.000 1.053 448 N CA -0.373 52.686 53.050 0.015 0.000 0.937 448 N CB 0.773 39.274 38.487 0.023 0.000 1.163 448 N HN -0.005 nan 8.380 nan 0.000 0.509 449 K N 2.055 122.457 120.400 0.004 0.000 2.448 449 K HA 0.136 4.456 4.320 -0.000 0.000 0.278 449 K C 0.203 176.802 176.600 -0.001 0.000 1.009 449 K CA 0.075 56.360 56.287 -0.003 0.000 0.995 449 K CB 0.855 33.348 32.500 -0.011 0.000 0.917 449 K HN 0.517 nan 8.250 nan 0.000 0.481 450 I N 3.558 124.116 120.570 -0.020 0.000 2.347 450 I HA -0.008 4.162 4.170 -0.000 0.000 0.294 450 I C 0.078 176.201 176.117 0.010 0.000 1.090 450 I CA -0.599 60.686 61.300 -0.025 0.000 1.314 450 I CB 0.377 38.270 38.000 -0.178 0.000 1.423 450 I HN 0.056 nan 8.210 nan 0.000 0.503 451 V N 7.808 127.746 119.914 0.041 0.000 2.530 451 V HA 0.262 4.382 4.120 -0.000 0.000 0.282 451 V C 0.381 176.483 176.094 0.014 0.000 1.048 451 V CA -0.329 61.982 62.300 0.018 0.000 0.997 451 V CB 1.228 33.053 31.823 0.003 0.000 0.987 451 V HN 0.455 nan 8.190 nan 0.000 0.477 452 I N 6.438 126.960 120.570 -0.080 0.000 2.321 452 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 452 I C -2.226 173.719 176.117 -0.286 0.000 0.998 452 I CA -1.906 59.208 61.300 -0.310 0.000 1.227 452 I CB 1.636 39.503 38.000 -0.221 0.000 1.368 452 I HN 0.427 nan 8.210 nan 0.000 0.466 453 P HA 0.130 nan 4.420 nan 0.000 0.267 453 P C 0.384 177.593 177.300 -0.152 0.000 1.200 453 P CA -0.183 62.792 63.100 -0.208 0.000 0.772 453 P CB 0.584 32.162 31.700 -0.203 0.000 0.855 454 R N 2.137 122.592 120.500 -0.075 0.000 2.120 454 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 454 R C 1.599 177.890 176.300 -0.015 0.000 1.123 454 R CA 1.186 57.267 56.100 -0.032 0.000 0.975 454 R CB -0.258 30.027 30.300 -0.025 0.000 0.866 454 R HN 0.615 nan 8.270 nan 0.000 0.446 455 E N 0.866 121.049 120.200 -0.028 0.000 2.482 455 E HA -0.023 4.326 4.350 -0.000 0.000 0.196 455 E C 0.306 176.909 176.600 0.006 0.000 1.047 455 E CA 0.261 56.657 56.400 -0.006 0.000 0.869 455 E CB -0.098 29.602 29.700 -0.000 0.000 0.836 455 E HN 0.020 nan 8.360 nan 0.000 0.520 456 V N 2.951 122.843 119.914 -0.036 0.000 2.446 456 V HA -0.009 4.111 4.120 -0.000 0.000 0.276 456 V C 1.564 177.652 176.094 -0.010 0.000 1.030 456 V CA 0.265 62.547 62.300 -0.030 0.000 1.033 456 V CB 0.922 32.639 31.823 -0.177 0.000 0.993 456 V HN 0.163 nan 8.190 nan 0.000 0.477 457 K N 4.221 124.619 120.400 -0.003 0.000 2.044 457 K HA 0.030 4.349 4.320 -0.000 0.000 0.204 457 K C -0.228 176.152 176.600 -0.366 0.000 1.045 457 K CA 0.828 57.023 56.287 -0.154 0.000 0.951 457 K CB 0.177 32.572 32.500 -0.174 0.000 0.738 457 K HN 0.568 nan 8.250 nan 0.000 0.443 458 Y N 0.180 120.463 120.300 -0.029 0.000 2.352 458 Y HA 0.322 4.872 4.550 -0.000 0.000 0.339 458 Y C -0.779 174.992 175.900 -0.215 0.000 0.992 458 Y CA -1.076 56.902 58.100 -0.204 0.000 1.100 458 Y CB 2.122 40.371 38.460 -0.351 0.000 1.192 458 Y HN -0.305 nan 8.280 nan 0.000 0.458 459 V N 4.825 124.726 119.914 -0.021 0.000 2.311 459 V HA 0.233 4.353 4.120 -0.000 0.000 0.275 459 V C -0.879 175.246 176.094 0.051 0.000 1.022 459 V CA -1.164 61.227 62.300 0.150 0.000 0.830 459 V CB -0.315 31.636 31.823 0.213 0.000 1.012 459 V HN 0.567 nan 8.190 nan 0.000 0.452 460 Y N 5.458 125.911 120.300 0.254 0.000 2.402 460 Y HA 0.492 5.042 4.550 -0.000 0.000 0.333 460 Y C 0.275 176.431 175.900 0.427 0.000 1.076 460 Y CA -0.251 58.005 58.100 0.261 0.000 1.299 460 Y CB 0.540 39.026 38.460 0.043 0.000 1.197 460 Y HN 0.426 nan 8.280 nan 0.000 0.517 461 L N 5.118 126.711 121.223 0.617 0.000 2.362 461 L HA 0.658 4.997 4.340 -0.000 0.000 0.275 461 L C -0.244 177.012 176.870 0.643 0.000 0.998 461 L CA -0.786 54.437 54.840 0.639 0.000 0.820 461 L CB 2.087 44.432 42.059 0.476 0.000 1.270 461 L HN 0.592 nan 8.230 nan 0.000 0.415 462 R N 1.886 122.778 120.500 0.654 0.000 2.837 462 R HA 0.841 5.181 4.340 -0.000 0.000 0.271 462 R C -1.998 174.578 176.300 0.460 0.000 0.993 462 R CA -0.637 55.693 56.100 0.384 0.000 0.931 462 R CB 2.957 33.216 30.300 -0.067 0.000 1.206 462 R HN 0.392 nan 8.270 nan 0.000 0.474 463 V N 2.897 122.965 119.914 0.256 0.000 2.733 463 V HA 0.456 4.576 4.120 -0.000 0.000 0.306 463 V C -1.777 174.298 176.094 -0.031 0.000 1.084 463 V CA -0.744 61.643 62.300 0.146 0.000 0.905 463 V CB 2.188 34.025 31.823 0.022 0.000 1.010 463 V HN 0.843 nan 8.190 nan 0.000 0.424 464 N N 5.745 124.468 118.700 0.038 0.000 2.476 464 N HA 0.598 5.338 4.740 -0.000 0.000 0.257 464 N C -1.006 174.390 175.510 -0.190 0.000 0.970 464 N CA -0.293 52.696 53.050 -0.102 0.000 0.938 464 N CB 1.487 40.016 38.487 0.070 0.000 1.144 464 N HN 0.534 nan 8.380 nan 0.000 0.500 465 I N 1.705 121.893 120.570 -0.636 0.000 2.352 465 I HA 0.123 4.293 4.170 -0.000 0.000 0.290 465 I C 0.282 176.165 176.117 -0.390 0.000 1.036 465 I CA -0.095 60.797 61.300 -0.681 0.000 1.336 465 I CB 0.582 37.675 38.000 -1.512 0.000 1.407 465 I HN 0.421 nan 8.210 nan 0.000 0.497 466 E N 7.168 127.263 120.200 -0.176 0.000 3.037 466 E HA 0.253 4.603 4.350 -0.000 0.000 0.220 466 E C 0.374 176.896 176.600 -0.130 0.000 1.142 466 E CA -0.368 55.983 56.400 -0.080 0.000 0.888 466 E CB 0.796 30.568 29.700 0.120 0.000 1.329 466 E HN 0.554 nan 8.360 nan 0.000 0.409 467 K N 1.569 121.751 120.400 -0.364 0.000 4.777 467 K HA -0.304 4.015 4.320 -0.000 0.000 0.247 467 K C 0.870 177.439 176.600 -0.052 0.000 0.718 467 K CA 2.427 58.575 56.287 -0.230 0.000 0.778 467 K CB -1.155 31.293 32.500 -0.087 0.000 0.780 467 K HN 0.524 nan 8.250 nan 0.000 0.811 468 D N 1.668 122.061 120.400 -0.012 0.000 2.347 468 D HA 0.041 4.681 4.640 -0.000 0.000 0.213 468 D C 0.016 176.301 176.300 -0.025 0.000 0.985 468 D CA 0.945 54.944 54.000 -0.002 0.000 0.879 468 D CB 0.185 40.986 40.800 0.001 0.000 0.919 468 D HN 0.340 nan 8.370 nan 0.000 0.526 469 K N -0.473 119.900 120.400 -0.045 0.000 2.477 469 K HA 0.453 4.773 4.320 -0.000 0.000 0.255 469 K C -1.364 175.117 176.600 -0.199 0.000 0.952 469 K CA -0.996 55.183 56.287 -0.180 0.000 0.826 469 K CB 2.410 34.742 32.500 -0.282 0.000 1.331 469 K HN 0.062 nan 8.250 nan 0.000 0.437 470 Y N -1.310 118.673 120.300 -0.527 0.000 2.534 470 Y HA 0.634 5.184 4.550 -0.001 0.000 0.345 470 Y C -1.609 173.879 175.900 -0.686 0.000 1.031 470 Y CA -1.236 56.575 58.100 -0.483 0.000 1.022 470 Y CB 1.074 39.361 38.460 -0.288 0.000 1.292 470 Y HN 0.472 nan 8.280 nan 0.000 0.459 471 Y N 1.060 121.336 120.300 -0.040 0.000 2.499 471 Y HA 0.564 5.113 4.550 -0.000 0.000 0.347 471 Y C -1.200 174.658 175.900 -0.069 0.000 0.987 471 Y CA -1.423 56.600 58.100 -0.127 0.000 1.044 471 Y CB 1.654 40.028 38.460 -0.144 0.000 1.245 471 Y HN 0.606 nan 8.280 nan 0.000 0.461 472 Y N 1.448 121.817 120.300 0.114 0.000 2.352 472 Y HA 0.575 5.125 4.550 -0.001 0.000 0.326 472 Y C -0.812 175.077 175.900 -0.017 0.000 1.166 472 Y CA -0.967 57.255 58.100 0.202 0.000 1.182 472 Y CB 0.973 39.572 38.460 0.232 0.000 1.216 472 Y HN 0.426 nan 8.280 nan 0.000 0.474 473 F N 1.969 122.220 119.950 0.501 0.000 2.599 473 F HA 0.540 5.066 4.527 -0.000 0.000 0.311 473 F C -0.921 175.289 175.800 0.683 0.000 1.076 473 F CA -1.251 57.021 58.000 0.453 0.000 0.937 473 F CB 1.836 40.974 39.000 0.231 0.000 1.282 473 F HN 0.412 nan 8.300 nan 0.000 0.460 474 Y N -0.671 120.060 120.300 0.717 0.000 2.588 474 Y HA 0.826 5.376 4.550 -0.000 0.000 0.343 474 Y C -1.029 174.951 175.900 0.134 0.000 1.065 474 Y CA -1.304 57.077 58.100 0.468 0.000 1.038 474 Y CB 1.938 40.535 38.460 0.228 0.000 1.297 474 Y HN 0.552 nan 8.280 nan 0.000 0.467 475 S N 0.867 116.511 115.700 -0.093 0.000 2.537 475 S HA 0.567 5.037 4.470 -0.000 0.000 0.271 475 S C -1.290 173.303 174.600 -0.010 0.000 1.148 475 S CA -0.605 57.311 58.200 -0.474 0.000 0.868 475 S CB 0.648 63.037 63.200 -1.352 0.000 1.115 475 S HN 0.608 nan 8.310 nan 0.000 0.461 476 F N 2.456 122.504 119.950 0.163 0.000 2.731 476 F HA 0.324 4.851 4.527 -0.001 0.000 0.298 476 F C 1.685 177.623 175.800 0.231 0.000 1.106 476 F CA -0.144 57.999 58.000 0.237 0.000 1.329 476 F CB 0.045 39.162 39.000 0.195 0.000 1.100 476 F HN 0.686 nan 8.300 nan 0.000 0.592 477 N N -0.432 118.381 118.700 0.188 0.000 2.167 477 N HA 0.016 4.756 4.740 -0.000 0.000 0.234 477 N C 0.544 175.913 175.510 -0.236 0.000 1.312 477 N CA 0.071 53.168 53.050 0.079 0.000 0.861 477 N CB 0.057 38.590 38.487 0.078 0.000 1.217 477 N HN 0.107 nan 8.380 nan 0.000 0.504 478 K N -0.563 119.429 120.400 -0.680 0.000 3.274 478 K HA -0.224 4.096 4.320 -0.000 0.000 0.300 478 K C -0.237 176.104 176.600 -0.431 0.000 1.230 478 K CA 1.611 57.364 56.287 -0.889 0.000 0.884 478 K CB -0.396 31.549 32.500 -0.925 0.000 1.242 478 K HN 0.323 nan 8.250 nan 0.000 0.467 479 E N 0.137 120.114 120.200 -0.372 0.000 2.756 479 E HA 0.069 4.418 4.350 -0.000 0.000 0.192 479 E C -0.405 176.077 176.600 -0.196 0.000 1.022 479 E CA 0.215 56.510 56.400 -0.176 0.000 1.224 479 E CB 0.058 29.696 29.700 -0.103 0.000 1.252 479 E HN 0.278 nan 8.360 nan 0.000 0.494 480 D N 1.275 121.512 120.400 -0.272 0.000 2.352 480 D HA 0.112 4.752 4.640 -0.000 0.000 0.245 480 D C -0.540 175.427 176.300 -0.556 0.000 1.224 480 D CA 0.104 53.917 54.000 -0.311 0.000 0.879 480 D CB 0.078 40.736 40.800 -0.238 0.000 1.057 480 D HN -0.020 nan 8.370 nan 0.000 0.491 481 W N 1.458 122.534 121.300 -0.373 0.000 2.438 481 W HA 0.216 4.876 4.660 -0.001 0.000 0.324 481 W C 0.926 177.119 176.519 -0.543 0.000 1.119 481 W CA -0.528 56.608 57.345 -0.349 0.000 1.221 481 W CB 1.012 30.383 29.460 -0.148 0.000 1.253 481 W HN 0.196 nan 8.180 nan 0.000 0.555 482 H N 2.158 121.162 119.070 -0.111 0.000 2.489 482 H HA 0.247 4.803 4.556 -0.000 0.000 0.343 482 H C -0.722 174.543 175.328 -0.105 0.000 1.086 482 H CA -1.031 54.839 56.048 -0.296 0.000 1.198 482 H CB 2.036 31.270 29.762 -0.880 0.000 1.490 482 H HN 0.269 nan 8.280 nan 0.000 0.504 483 K N 4.497 124.934 120.400 0.062 0.000 2.263 483 K HA 0.277 4.597 4.320 -0.000 0.000 0.272 483 K C -0.191 176.361 176.600 -0.079 0.000 1.033 483 K CA -0.619 55.532 56.287 -0.227 0.000 0.884 483 K CB 0.530 32.848 32.500 -0.303 0.000 1.107 483 K HN 0.541 nan 8.250 nan 0.000 0.460 484 I N 4.183 124.736 120.570 -0.028 0.000 2.574 484 I HA -0.088 4.081 4.170 -0.000 0.000 0.291 484 I C 0.337 176.473 176.117 0.031 0.000 1.131 484 I CA 0.138 61.495 61.300 0.094 0.000 1.352 484 I CB 0.107 38.212 38.000 0.175 0.000 1.431 484 I HN 0.606 nan 8.210 nan 0.000 0.543 485 D N 8.451 128.875 120.400 0.040 0.000 2.662 485 D HA 0.220 4.859 4.640 -0.000 0.000 0.228 485 D C -0.354 175.980 176.300 0.058 0.000 1.090 485 D CA 0.494 54.518 54.000 0.039 0.000 1.118 485 D CB -0.254 40.566 40.800 0.032 0.000 1.129 485 D HN 0.315 nan 8.370 nan 0.000 0.472 486 I N 1.217 121.834 120.570 0.077 0.000 2.529 486 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 486 I C -0.312 175.792 176.117 -0.022 0.000 1.088 486 I CA -1.059 60.260 61.300 0.032 0.000 1.062 486 I CB 1.947 39.958 38.000 0.018 0.000 1.218 486 I HN 0.063 nan 8.210 nan 0.000 0.442 487 A N 8.177 130.967 122.820 -0.051 0.000 2.671 487 A HA 0.516 4.836 4.320 -0.000 0.000 0.306 487 A C -0.026 177.311 177.584 -0.412 0.000 1.473 487 A CA -0.164 51.705 52.037 -0.280 0.000 1.155 487 A CB -0.331 18.630 19.000 -0.065 0.000 1.123 487 A HN 0.684 nan 8.150 nan 0.000 0.545 488 L N 1.953 122.790 121.223 -0.643 0.000 2.426 488 L HA 0.151 4.491 4.340 -0.000 0.000 0.271 488 L C 0.556 177.061 176.870 -0.608 0.000 1.169 488 L CA 0.047 54.471 54.840 -0.693 0.000 0.836 488 L CB 0.655 42.019 42.059 -1.158 0.000 1.112 488 L HN 0.635 nan 8.230 nan 0.000 0.465 489 E N 1.356 121.348 120.200 -0.347 0.000 2.200 489 E HA 0.120 4.470 4.350 -0.000 0.000 0.283 489 E C 0.330 176.907 176.600 -0.038 0.000 1.015 489 E CA -0.311 55.962 56.400 -0.213 0.000 0.819 489 E CB 1.348 30.890 29.700 -0.264 0.000 1.081 489 E HN 0.542 nan 8.360 nan 0.000 0.397 490 S N 3.136 118.892 115.700 0.094 0.000 2.447 490 S HA -0.172 4.298 4.470 -0.000 0.000 0.233 490 S C 1.686 176.248 174.600 -0.064 0.000 1.006 490 S CA 1.053 59.370 58.200 0.196 0.000 0.957 490 S CB -0.091 63.282 63.200 0.288 0.000 0.773 490 S HN 0.527 nan 8.310 nan 0.000 0.507 491 K N 1.829 122.087 120.400 -0.235 0.000 2.211 491 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 491 K C 1.435 177.668 176.600 -0.610 0.000 1.050 491 K CA 1.081 57.105 56.287 -0.439 0.000 0.945 491 K CB -0.185 31.791 32.500 -0.872 0.000 0.732 491 K HN 0.146 nan 8.250 nan 0.000 0.451 492 K N 0.731 120.702 120.400 -0.716 0.000 2.504 492 K HA 0.044 4.364 4.320 -0.000 0.000 0.195 492 K C 0.603 176.967 176.600 -0.394 0.000 1.036 492 K CA 0.545 56.262 56.287 -0.950 0.000 0.984 492 K CB 0.043 32.090 32.500 -0.755 0.000 0.788 492 K HN 0.244 nan 8.250 nan 0.000 0.488 493 L N 1.248 122.304 121.223 -0.277 0.000 3.141 493 L HA 0.135 4.474 4.340 -0.000 0.000 0.263 493 L C -0.066 176.717 176.870 -0.145 0.000 1.312 493 L CA -0.497 54.227 54.840 -0.193 0.000 1.012 493 L CB 0.520 42.411 42.059 -0.280 0.000 1.408 493 L HN 0.006 nan 8.230 nan 0.000 0.559 494 S N -3.803 111.772 115.700 -0.209 0.000 2.638 494 S HA 0.394 4.864 4.470 -0.000 0.000 0.302 494 S C 0.334 174.813 174.600 -0.203 0.000 1.096 494 S CA -0.769 57.394 58.200 -0.061 0.000 0.953 494 S CB 2.168 65.426 63.200 0.097 0.000 1.107 494 S HN 0.068 nan 8.310 nan 0.000 0.503 495 D N 1.089 121.516 120.400 0.045 0.000 2.178 495 D HA -0.045 4.595 4.640 -0.000 0.000 0.201 495 D C 0.748 177.064 176.300 0.028 0.000 0.980 495 D CA 1.562 55.618 54.000 0.094 0.000 0.842 495 D CB -0.460 40.489 40.800 0.247 0.000 0.948 495 D HN 0.760 nan 8.370 nan 0.000 0.472 496 D N -1.439 119.011 120.400 0.084 0.000 2.355 496 D HA -0.063 4.576 4.640 -0.000 0.000 0.218 496 D C 1.265 177.656 176.300 0.152 0.000 1.004 496 D CA 0.324 54.363 54.000 0.065 0.000 0.880 496 D CB 0.057 40.894 40.800 0.060 0.000 0.911 496 D HN 0.272 nan 8.370 nan 0.000 0.528 497 Y N 1.029 121.337 120.300 0.014 0.000 2.539 497 Y HA 0.192 4.742 4.550 -0.000 0.000 0.284 497 Y C 0.539 176.337 175.900 -0.169 0.000 1.134 497 Y CA -0.509 57.579 58.100 -0.020 0.000 1.251 497 Y CB 0.256 38.658 38.460 -0.097 0.000 1.260 497 Y HN -0.128 nan 8.280 nan 0.000 0.528 498 I N 1.491 121.939 120.570 -0.203 0.000 2.752 498 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 498 I C -0.093 175.858 176.117 -0.276 0.000 1.188 498 I CA -0.262 60.864 61.300 -0.290 0.000 1.427 498 I CB 0.561 38.314 38.000 -0.411 0.000 1.365 498 I HN 0.027 nan 8.210 nan 0.000 0.585 499 R N 4.189 124.544 120.500 -0.242 0.000 2.543 499 R HA 0.764 5.103 4.340 -0.000 0.000 0.268 499 R C 0.227 176.446 176.300 -0.134 0.000 1.067 499 R CA -0.243 55.739 56.100 -0.197 0.000 1.142 499 R CB 0.793 30.989 30.300 -0.174 0.000 1.110 499 R HN 1.176 nan 8.270 nan 0.000 0.549 500 G N -0.712 108.030 108.800 -0.097 0.000 2.515 500 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 500 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 500 G C 0.409 175.327 174.900 0.031 0.000 1.274 500 G CA -0.507 44.570 45.100 -0.038 0.000 0.874 500 G HN 0.677 nan 8.290 nan 0.000 0.631 501 G N -0.444 108.403 108.800 0.078 0.000 2.484 501 G HA2 0.471 4.431 3.960 -0.000 0.000 0.218 501 G HA3 0.471 4.431 3.960 -0.000 0.000 0.218 501 G C 1.006 175.962 174.900 0.093 0.000 1.130 501 G CA 1.336 46.542 45.100 0.177 0.000 0.784 501 G HN 1.720 nan 8.290 nan 0.000 0.543 502 G N 0.081 108.827 108.800 -0.089 0.000 2.415 502 G HA2 0.500 4.460 3.960 -0.000 0.000 0.317 502 G HA3 0.500 4.460 3.960 -0.000 0.000 0.317 502 G C -0.512 174.028 174.900 -0.600 0.000 1.152 502 G CA -0.857 43.910 45.100 -0.554 0.000 0.956 502 G HN 0.434 nan 8.290 nan 0.000 0.458 503 F N 0.467 119.589 119.950 -1.381 0.000 2.541 503 F HA 0.443 4.969 4.527 -0.001 0.000 0.368 503 F C -1.001 174.382 175.800 -0.694 0.000 1.530 503 F CA -1.608 55.966 58.000 -0.710 0.000 1.102 503 F CB 0.276 38.999 39.000 -0.463 0.000 1.382 503 F HN 0.177 nan 8.300 nan 0.000 0.541 504 F N 0.709 120.269 119.950 -0.651 0.000 2.855 504 F HA 0.362 4.889 4.527 -0.001 0.000 0.317 504 F C 1.159 176.411 175.800 -0.914 0.000 1.169 504 F CA -0.642 56.799 58.000 -0.931 0.000 1.299 504 F CB -0.355 37.637 39.000 -1.681 0.000 0.962 504 F HN 0.288 nan 8.300 nan 0.000 0.506 505 T N -2.554 111.653 114.554 -0.578 0.000 1.944 505 T HA 0.894 5.244 4.350 -0.000 0.000 0.177 505 T C 0.606 174.878 174.700 -0.713 0.000 0.694 505 T CA -0.059 61.403 62.100 -1.064 0.000 1.337 505 T CB 0.774 68.982 68.868 -1.100 0.000 3.196 505 T HN 0.264 nan 8.240 nan 0.000 0.405 506 G N -0.130 108.235 108.800 -0.724 0.000 2.328 506 G HA2 0.567 4.526 3.960 -0.000 0.000 0.299 506 G HA3 0.567 4.526 3.960 -0.000 0.000 0.299 506 G C -1.148 173.671 174.900 -0.135 0.000 1.435 506 G CA -0.494 44.498 45.100 -0.180 0.000 0.865 506 G HN 0.935 nan 8.290 nan 0.000 0.601 507 A N -0.432 122.323 122.820 -0.110 0.000 2.477 507 A HA 0.725 5.045 4.320 -0.000 0.000 0.246 507 A C -0.842 176.570 177.584 -0.287 0.000 1.078 507 A CA 0.393 52.207 52.037 -0.372 0.000 0.770 507 A CB -0.006 18.247 19.000 -1.246 0.000 1.011 507 A HN 0.939 nan 8.150 nan 0.000 0.494 508 F N 0.412 120.234 119.950 -0.214 0.000 2.593 508 F HA 0.619 5.145 4.527 -0.000 0.000 0.320 508 F C 0.012 176.029 175.800 0.361 0.000 1.060 508 F CA -0.626 57.391 58.000 0.027 0.000 0.940 508 F CB 2.420 41.364 39.000 -0.092 0.000 1.268 508 F HN 0.432 nan 8.300 nan 0.000 0.475 509 V N 1.666 121.936 119.914 0.594 0.000 2.686 509 V HA 0.967 5.087 4.120 -0.000 0.000 0.306 509 V C -0.706 175.682 176.094 0.490 0.000 1.065 509 V CA 0.151 62.866 62.300 0.693 0.000 0.894 509 V CB 1.306 33.611 31.823 0.803 0.000 1.004 509 V HN 0.979 nan 8.190 nan 0.000 0.424 510 G N 5.141 114.259 108.800 0.529 0.000 2.554 510 G HA2 0.506 4.466 3.960 -0.000 0.000 0.306 510 G HA3 0.506 4.466 3.960 -0.000 0.000 0.306 510 G C -1.639 173.417 174.900 0.261 0.000 1.320 510 G CA -1.014 44.194 45.100 0.180 0.000 0.800 510 G HN 0.736 nan 8.290 nan 0.000 0.481 511 M N 1.137 120.638 119.600 -0.165 0.000 2.264 511 M HA 0.560 5.040 4.480 -0.000 0.000 0.352 511 M C -0.157 176.023 176.300 -0.199 0.000 1.173 511 M CA -0.433 54.576 55.300 -0.485 0.000 1.075 511 M CB 1.940 33.684 32.600 -1.427 0.000 1.621 511 M HN 0.521 nan 8.290 nan 0.000 0.457 512 Q N 2.009 121.751 119.800 -0.096 0.000 2.456 512 Q HA 0.641 4.980 4.340 -0.000 0.000 0.284 512 Q C -2.141 173.882 176.000 0.038 0.000 1.061 512 Q CA -0.593 55.199 55.803 -0.018 0.000 0.799 512 Q CB 3.055 31.604 28.738 -0.316 0.000 1.445 512 Q HN 0.955 nan 8.270 nan 0.000 0.411 513 C N 3.100 122.396 119.300 -0.008 0.000 2.752 513 C HA 0.598 5.058 4.460 -0.000 0.000 0.360 513 C C -1.615 173.374 174.990 -0.001 0.000 1.081 513 C CA -0.177 58.801 59.018 -0.065 0.000 1.272 513 C CB 1.476 29.182 27.740 -0.056 0.000 1.754 513 C HN 0.885 nan 8.230 nan 0.000 0.483 514 Q N 3.343 123.138 119.800 -0.008 0.000 2.375 514 Q HA 0.688 5.027 4.340 -0.000 0.000 0.271 514 Q C -1.708 174.346 176.000 0.089 0.000 1.074 514 Q CA -0.434 55.397 55.803 0.048 0.000 0.808 514 Q CB 2.557 31.294 28.738 -0.002 0.000 1.327 514 Q HN 0.594 nan 8.270 nan 0.000 0.441 515 D N 2.554 123.004 120.400 0.083 0.000 2.330 515 D HA 0.107 4.747 4.640 -0.000 0.000 0.249 515 D C -0.088 176.193 176.300 -0.031 0.000 1.306 515 D CA -0.301 53.722 54.000 0.039 0.000 0.956 515 D CB 1.477 42.313 40.800 0.060 0.000 1.261 515 D HN 0.716 nan 8.370 nan 0.000 0.544 516 T N -0.528 113.992 114.554 -0.057 0.000 3.219 516 T HA 0.229 4.579 4.350 -0.000 0.000 0.249 516 T C 1.474 176.091 174.700 -0.137 0.000 1.099 516 T CA 0.280 62.333 62.100 -0.079 0.000 0.988 516 T CB 0.427 69.260 68.868 -0.058 0.000 0.999 516 T HN 0.238 nan 8.240 nan 0.000 0.550 517 G N 0.550 109.251 108.800 -0.166 0.000 2.595 517 G HA2 0.451 4.411 3.960 -0.000 0.000 0.213 517 G HA3 0.451 4.411 3.960 -0.000 0.000 0.213 517 G C 1.226 176.011 174.900 -0.191 0.000 1.141 517 G CA 0.087 45.074 45.100 -0.189 0.000 0.806 517 G HN 1.070 nan 8.290 nan 0.000 0.530 518 G N -0.034 108.619 108.800 -0.245 0.000 2.184 518 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.206 518 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.206 518 G C 0.820 175.448 174.900 -0.454 0.000 0.995 518 G CA 0.417 45.300 45.100 -0.361 0.000 0.651 518 G HN 0.456 nan 8.290 nan 0.000 0.511 519 N N 0.684 119.204 118.700 -0.300 0.000 2.467 519 N HA 0.142 4.881 4.740 -0.000 0.000 0.184 519 N C 0.796 176.239 175.510 -0.112 0.000 1.106 519 N CA 0.261 53.191 53.050 -0.201 0.000 0.892 519 N CB -0.092 38.326 38.487 -0.115 0.000 0.969 519 N HN 0.431 nan 8.380 nan 0.000 0.454 520 H N -0.316 118.704 119.070 -0.083 0.000 2.655 520 H HA -0.185 4.371 4.556 -0.001 0.000 0.313 520 H C 0.069 175.472 175.328 0.126 0.000 1.141 520 H CA 0.358 56.372 56.048 -0.057 0.000 1.138 520 H CB -1.859 27.807 29.762 -0.159 0.000 1.446 520 H HN 0.408 nan 8.280 nan 0.000 0.415 521 I N 2.506 123.210 120.570 0.223 0.000 2.668 521 I HA 0.038 4.208 4.170 -0.000 0.000 0.285 521 I C -1.557 174.777 176.117 0.362 0.000 1.168 521 I CA -1.092 60.357 61.300 0.248 0.000 1.424 521 I CB 0.912 39.006 38.000 0.157 0.000 1.377 521 I HN -0.008 nan 8.210 nan 0.000 0.560 522 P HA 0.236 nan 4.420 nan 0.000 0.277 522 P C -1.584 175.826 177.300 0.182 0.000 1.240 522 P CA -0.515 62.670 63.100 0.142 0.000 0.798 522 P CB 1.395 33.133 31.700 0.064 0.000 0.979 523 A N 2.014 124.821 122.820 -0.021 0.000 2.353 523 A HA 0.475 4.794 4.320 -0.000 0.000 0.299 523 A C -0.973 176.441 177.584 -0.283 0.000 1.089 523 A CA -0.552 51.386 52.037 -0.166 0.000 0.736 523 A CB 0.635 19.325 19.000 -0.516 0.000 1.195 523 A HN 0.361 nan 8.150 nan 0.000 0.447 524 D N 1.966 122.197 120.400 -0.282 0.000 2.317 524 D HA 0.472 5.112 4.640 -0.000 0.000 0.234 524 D C -1.061 175.142 176.300 -0.162 0.000 1.112 524 D CA 0.504 54.417 54.000 -0.145 0.000 0.840 524 D CB 0.653 41.399 40.800 -0.091 0.000 1.078 524 D HN 0.325 nan 8.370 nan 0.000 0.486 525 F N 1.439 121.449 119.950 0.100 0.000 2.361 525 F HA 0.305 4.832 4.527 -0.001 0.000 0.364 525 F C 1.908 177.862 175.800 0.257 0.000 1.120 525 F CA -0.790 57.284 58.000 0.123 0.000 1.102 525 F CB 1.401 40.417 39.000 0.027 0.000 1.183 525 F HN 0.195 nan 8.300 nan 0.000 0.476 526 R N 2.665 123.353 120.500 0.314 0.000 2.096 526 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 526 R C -0.693 175.840 176.300 0.387 0.000 1.127 526 R CA 1.455 57.638 56.100 0.138 0.000 0.968 526 R CB 0.183 30.401 30.300 -0.137 0.000 0.861 526 R HN 0.753 nan 8.270 nan 0.000 0.440 527 Y N -5.395 115.156 120.300 0.420 0.000 2.750 527 Y HA 0.469 5.018 4.550 -0.000 0.000 0.335 527 Y C -1.787 174.364 175.900 0.419 0.000 1.252 527 Y CA -2.140 56.109 58.100 0.249 0.000 1.064 527 Y CB 0.740 39.241 38.460 0.068 0.000 1.321 527 Y HN -0.159 nan 8.280 nan 0.000 0.451 528 F N 2.304 122.403 119.950 0.248 0.000 2.671 528 F HA 0.604 5.130 4.527 -0.000 0.000 0.332 528 F C -0.866 175.139 175.800 0.342 0.000 1.189 528 F CA -0.742 57.454 58.000 0.328 0.000 0.988 528 F CB 1.346 40.592 39.000 0.409 0.000 1.258 528 F HN 0.777 nan 8.300 nan 0.000 0.471 529 R N 4.920 125.344 120.500 -0.126 0.000 2.474 529 R HA 0.481 4.820 4.340 -0.000 0.000 0.295 529 R C -2.140 174.045 176.300 -0.192 0.000 0.980 529 R CA -0.653 55.415 56.100 -0.054 0.000 0.934 529 R CB 1.448 31.778 30.300 0.050 0.000 1.101 529 R HN 0.766 nan 8.270 nan 0.000 0.469 530 Y N 3.385 123.627 120.300 -0.097 0.000 2.315 530 Y HA 0.305 4.854 4.550 -0.000 0.000 0.324 530 Y C -1.604 174.332 175.900 0.059 0.000 1.062 530 Y CA -0.690 57.379 58.100 -0.052 0.000 1.159 530 Y CB 1.202 39.629 38.460 -0.056 0.000 1.145 530 Y HN 0.499 nan 8.280 nan 0.000 0.442 531 K N 5.915 126.081 120.400 -0.390 0.000 2.578 531 K HA 0.331 4.651 4.320 -0.000 0.000 0.250 531 K C -1.244 175.160 176.600 -0.327 0.000 0.955 531 K CA -0.483 55.643 56.287 -0.268 0.000 0.825 531 K CB 1.311 33.727 32.500 -0.139 0.000 1.151 531 K HN 0.805 nan 8.250 nan 0.000 0.432 532 E N 2.937 122.971 120.200 -0.276 0.000 2.343 532 E HA 0.118 4.468 4.350 -0.000 0.000 0.269 532 E C -0.268 176.296 176.600 -0.060 0.000 1.047 532 E CA -0.351 55.967 56.400 -0.137 0.000 0.874 532 E CB 1.630 31.296 29.700 -0.058 0.000 1.033 532 E HN 0.321 nan 8.360 nan 0.000 0.409 533 K N 0.000 120.390 120.400 -0.016 0.000 2.780 533 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 533 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 533 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 533 K HN 0.000 nan 8.250 nan 0.000 0.543