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 1b7t_1_A DATA FIRST_RESID 5 DATA SEQUENCE FSDPDFQYLA VDXXXXXXXX XXAFDGKKNC WVPDEKEGFA SAEIQSSKGD DATA SEQUENCE EITVKIVADS STRTVKKDDI QSMNPPKFEK LEDMANMTYL NEASVLYNLR DATA SEQUENCE SRYTSGLIYT YSGLFCIAVN PYRRLPIYTD SVIAKYRGKR KTEIPPHLFS DATA SEQUENCE VADNAYQNMV TDRENQSCLI TGESGAGKTE NTKKVIMYLA KVACAXXXXX DATA SEQUENCE XXXXXXXEGS LEDQIIQANP VLEAYGNAKT TRNNNSSRFG KFIRIHFGPT DATA SEQUENCE GKIAGADIET YLLEKSRVTY QQSAERNYHI FYQICSNAIP ELNDVMLVTP DATA SEQUENCE DSGLYSFINQ GCLTVDNIDD VEEFKLCDEA FDILGFTKEE KQSMFKCTAS DATA SEQUENCE ILHMGEMKFK XXXXXXQAES DGTAEAEKVA FLCGINAGDL LKALLKPKXX DATA SEQUENCE XXXXXVTKGQ NMNQVVNSVG ALAKSLYDRM FNWLVRRVNK TLDTKAKRNY DATA SEQUENCE YIGVLDIAGF EIFDFNSFEQ LCINYTNERL QQFFNHHMFI LEQEEYKKEG DATA SEQUENCE IAWEFIDFGM DLQMCIDLIE KPMGILSILE EECMFPKADD KSFQDKLYQN DATA SEQUENCE HMGKNRMFTK PGKPTRPNQG PAHFELHHYA GNVPYSITGW LEKNKDPINE DATA SEQUENCE NVVALLGASK EPLVAELFKA XXXXXXXXXX XXXXXXXXQT ISAVHRESLN DATA SEQUENCE KLMKNLYSTH PHFVRCIIPN ELKQPGLVDA ELVLHQLQCN GXXXXXXXXR DATA SEQUENCE KGFPSRLIYS EFKQRYSILA PNAIPXXXXD GKTVSEKILA GLQMDPAEYR DATA SEQUENCE LGTTKVFFKA GVLGNLEEMR DERLSKIISM FQAHIRGYLI RKAYKKLQDQ DATA SEQUENCE RIGLSVIQRN IRKWLVLRNW QWWKLYSKVK P 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.861 175.800 0.102 0.000 0.967 5 F CA 0.000 58.064 58.000 0.106 0.000 1.383 5 F CB 0.000 39.087 39.000 0.145 0.000 1.145 6 S N 0.195 116.017 115.700 0.204 0.000 2.769 6 S HA -0.263 4.173 4.470 -0.057 0.000 0.264 6 S C 0.245 174.949 174.600 0.174 0.000 1.288 6 S CA 1.479 59.767 58.200 0.147 0.000 1.378 6 S CB -1.167 62.104 63.200 0.118 0.000 1.702 6 S HN 0.546 nan 8.310 nan 0.000 0.656 7 D N 2.304 122.867 120.400 0.271 0.000 2.450 7 D HA 0.202 4.808 4.640 -0.057 0.000 0.247 7 D C -0.431 175.956 176.300 0.145 0.000 1.162 7 D CA -1.064 53.060 54.000 0.208 0.000 0.879 7 D CB 1.225 42.193 40.800 0.281 0.000 1.163 7 D HN 0.250 nan 8.370 nan 0.000 0.472 8 P HA -0.146 nan 4.420 nan 0.000 0.217 8 P C 0.537 177.865 177.300 0.046 0.000 1.148 8 P CA 0.853 63.994 63.100 0.067 0.000 0.828 8 P CB 0.343 32.071 31.700 0.047 0.000 0.783 9 D N -1.427 118.933 120.400 -0.067 0.000 2.309 9 D HA -0.081 4.525 4.640 -0.057 0.000 0.212 9 D C 0.790 176.968 176.300 -0.202 0.000 0.968 9 D CA 0.844 54.728 54.000 -0.193 0.000 0.882 9 D CB -0.536 40.023 40.800 -0.403 0.000 0.918 9 D HN 0.217 nan 8.370 nan 0.000 0.503 10 F N 0.392 120.439 119.950 0.163 0.000 2.647 10 F HA 0.262 4.753 4.527 -0.059 0.000 0.300 10 F C 1.884 177.756 175.800 0.119 0.000 1.106 10 F CA -0.489 57.607 58.000 0.161 0.000 1.313 10 F CB -0.091 39.005 39.000 0.159 0.000 1.007 10 F HN -0.155 nan 8.300 nan 0.000 0.536 11 Q N -0.335 119.624 119.800 0.265 0.000 2.014 11 Q HA -0.213 4.093 4.340 -0.057 0.000 0.207 11 Q C 0.490 176.491 176.000 0.001 0.000 0.993 11 Q CA 1.841 57.718 55.803 0.123 0.000 0.850 11 Q CB -0.167 28.673 28.738 0.170 0.000 0.916 11 Q HN 0.440 nan 8.270 nan 0.000 0.417 12 Y N -0.951 119.407 120.300 0.097 0.000 2.801 12 Y HA 0.159 4.675 4.550 -0.057 0.000 0.318 12 Y C 0.622 176.577 175.900 0.092 0.000 1.073 12 Y CA -0.072 58.064 58.100 0.061 0.000 1.360 12 Y CB 0.554 39.028 38.460 0.023 0.000 1.220 12 Y HN 0.080 nan 8.280 nan 0.000 0.536 13 L N -0.753 120.632 121.223 0.270 0.000 2.953 13 L HA 0.546 4.851 4.340 -0.057 0.000 0.258 13 L C 0.785 177.763 176.870 0.181 0.000 1.100 13 L CA 0.148 55.161 54.840 0.287 0.000 0.971 13 L CB 0.354 42.712 42.059 0.499 0.000 1.474 13 L HN 0.046 nan 8.230 nan 0.000 0.540 14 A N -0.039 122.848 122.820 0.111 0.000 2.304 14 A HA 0.709 4.995 4.320 -0.057 0.000 0.323 14 A C -0.187 177.371 177.584 -0.044 0.000 1.195 14 A CA -0.143 51.870 52.037 -0.040 0.000 0.826 14 A CB 0.480 19.375 19.000 -0.176 0.000 1.184 14 A HN 0.094 nan 8.150 nan 0.000 0.496 15 V N 2.647 122.528 119.914 -0.056 0.000 2.557 15 V HA 0.278 4.363 4.120 -0.057 0.000 0.301 15 V C 0.454 176.507 176.094 -0.069 0.000 1.026 15 V CA 0.036 62.307 62.300 -0.049 0.000 1.137 15 V CB -0.498 31.302 31.823 -0.037 0.000 0.917 15 V HN 0.914 nan 8.190 nan 0.000 0.484 28 F N 2.742 122.676 119.950 -0.028 0.000 2.536 28 F HA 0.635 5.129 4.527 -0.056 0.000 0.322 28 F C -1.025 174.757 175.800 -0.031 0.000 1.144 28 F CA -0.601 57.377 58.000 -0.037 0.000 0.924 28 F CB 1.539 40.523 39.000 -0.028 0.000 1.181 28 F HN 0.451 nan 8.300 nan 0.000 0.438 29 D N 4.029 123.976 120.400 -0.755 0.000 2.392 29 D HA 0.250 4.856 4.640 -0.057 0.000 0.228 29 D C 1.040 176.673 176.300 -1.113 0.000 1.074 29 D CA -0.132 53.463 54.000 -0.675 0.000 0.838 29 D CB 1.932 42.520 40.800 -0.353 0.000 1.067 29 D HN 0.872 nan 8.370 nan 0.000 0.511 30 G N 3.232 111.458 108.800 -0.957 0.000 2.653 30 G HA2 -0.193 3.733 3.960 -0.057 0.000 0.212 30 G HA3 -0.193 3.733 3.960 -0.057 0.000 0.212 30 G C 1.226 175.946 174.900 -0.299 0.000 1.138 30 G CA 0.488 45.215 45.100 -0.622 0.000 0.782 30 G HN 0.398 nan 8.290 nan 0.000 0.535 31 K N -1.230 118.989 120.400 -0.303 0.000 2.481 31 K HA 0.309 4.595 4.320 -0.057 0.000 0.210 31 K C 1.984 178.475 176.600 -0.182 0.000 1.161 31 K CA -0.060 56.116 56.287 -0.184 0.000 1.023 31 K CB 0.493 32.914 32.500 -0.132 0.000 0.971 31 K HN 0.054 nan 8.250 nan 0.000 0.577 32 K N 0.165 120.424 120.400 -0.234 0.000 2.240 32 K HA 0.185 4.471 4.320 -0.057 0.000 0.202 32 K C -0.155 176.333 176.600 -0.186 0.000 1.053 32 K CA 0.189 56.366 56.287 -0.183 0.000 0.973 32 K CB 0.419 32.814 32.500 -0.175 0.000 0.924 32 K HN 0.065 nan 8.250 nan 0.000 0.477 33 N N 1.464 120.013 118.700 -0.250 0.000 2.497 33 N HA 0.056 4.762 4.740 -0.057 0.000 0.268 33 N C -0.070 175.323 175.510 -0.194 0.000 1.171 33 N CA 0.325 53.258 53.050 -0.194 0.000 0.948 33 N CB 0.921 39.351 38.487 -0.096 0.000 1.069 33 N HN 0.303 nan 8.380 nan 0.000 0.460 34 C N 0.187 119.321 119.300 -0.275 0.000 3.284 34 C HA 0.551 4.977 4.460 -0.057 0.000 0.348 34 C C -1.590 173.146 174.990 -0.424 0.000 1.448 34 C CA -1.414 57.412 59.018 -0.320 0.000 1.223 34 C CB 0.473 28.116 27.740 -0.161 0.000 1.588 34 C HN 0.762 nan 8.230 nan 0.000 0.451 35 W N 1.553 122.803 121.300 -0.083 0.000 2.349 35 W HA 0.612 5.240 4.660 -0.053 0.000 0.309 35 W C 0.007 176.544 176.519 0.029 0.000 1.083 35 W CA -0.618 56.677 57.345 -0.083 0.000 1.224 35 W CB 1.934 31.209 29.460 -0.307 0.000 1.256 35 W HN 0.757 nan 8.180 nan 0.000 0.461 36 V N 2.693 122.854 119.914 0.410 0.000 2.495 36 V HA 0.619 4.705 4.120 -0.057 0.000 0.298 36 V C -2.502 173.843 176.094 0.417 0.000 1.031 36 V CA -3.521 58.976 62.300 0.328 0.000 0.871 36 V CB 1.315 33.242 31.823 0.174 0.000 0.988 36 V HN 0.272 nan 8.190 nan 0.000 0.432 37 P HA 0.142 nan 4.420 nan 0.000 0.266 37 P C -0.784 176.524 177.300 0.013 0.000 1.186 37 P CA 0.651 63.786 63.100 0.059 0.000 0.767 37 P CB 0.351 32.050 31.700 -0.001 0.000 0.820 38 D N 0.669 121.006 120.400 -0.105 0.000 2.581 38 D HA 0.342 4.947 4.640 -0.057 0.000 0.232 38 D C 0.688 176.934 176.300 -0.091 0.000 1.143 38 D CA -0.289 53.685 54.000 -0.044 0.000 0.881 38 D CB 1.642 42.454 40.800 0.019 0.000 1.500 38 D HN 0.242 nan 8.370 nan 0.000 0.458 39 E N 1.124 121.294 120.200 -0.049 0.000 2.216 39 E HA 0.019 4.335 4.350 -0.057 0.000 0.192 39 E C 1.512 178.088 176.600 -0.041 0.000 0.973 39 E CA 0.756 57.124 56.400 -0.053 0.000 0.851 39 E CB -0.006 29.674 29.700 -0.033 0.000 0.804 39 E HN 0.374 nan 8.360 nan 0.000 0.477 40 K N -0.359 120.029 120.400 -0.020 0.000 2.078 40 K HA 0.026 4.311 4.320 -0.057 0.000 0.203 40 K C 1.775 178.374 176.600 -0.003 0.000 1.043 40 K CA 0.994 57.278 56.287 -0.005 0.000 0.960 40 K CB 0.413 32.920 32.500 0.013 0.000 0.761 40 K HN 0.185 nan 8.250 nan 0.000 0.448 41 E N -0.360 119.845 120.200 0.009 0.000 2.479 41 E HA 0.064 4.380 4.350 -0.057 0.000 0.193 41 E C 1.134 177.725 176.600 -0.016 0.000 1.049 41 E CA 0.597 57.013 56.400 0.026 0.000 0.870 41 E CB 1.039 30.790 29.700 0.084 0.000 0.944 41 E HN 0.524 nan 8.360 nan 0.000 0.492 42 G N 1.310 110.047 108.800 -0.105 0.000 2.550 42 G HA2 -0.309 3.616 3.960 -0.057 0.000 0.233 42 G HA3 -0.309 3.616 3.960 -0.057 0.000 0.233 42 G C 0.163 174.730 174.900 -0.555 0.000 1.170 42 G CA 0.554 45.479 45.100 -0.291 0.000 0.693 42 G HN 0.243 nan 8.290 nan 0.000 0.512 43 F N 0.734 120.680 119.950 -0.007 0.000 2.628 43 F HA 0.757 5.249 4.527 -0.059 0.000 0.309 43 F C 0.127 176.030 175.800 0.172 0.000 1.108 43 F CA -0.475 57.549 58.000 0.040 0.000 0.971 43 F CB 2.075 40.992 39.000 -0.138 0.000 1.279 43 F HN 0.627 nan 8.300 nan 0.000 0.441 44 A N 1.135 124.269 122.820 0.523 0.000 2.374 44 A HA 0.671 4.957 4.320 -0.057 0.000 0.317 44 A C -0.640 177.224 177.584 0.467 0.000 1.094 44 A CA -0.787 51.512 52.037 0.436 0.000 0.765 44 A CB 1.539 20.682 19.000 0.238 0.000 1.268 44 A HN 0.658 nan 8.150 nan 0.000 0.438 45 S N 0.921 116.798 115.700 0.295 0.000 2.443 45 S HA 0.532 4.967 4.470 -0.057 0.000 0.284 45 S C 0.174 174.733 174.600 -0.069 0.000 1.206 45 S CA 0.267 58.398 58.200 -0.114 0.000 1.074 45 S CB -0.466 62.655 63.200 -0.133 0.000 0.963 45 S HN 1.669 nan 8.310 nan 0.000 0.501 46 A N 4.621 127.364 122.820 -0.129 0.000 2.384 46 A HA 0.768 5.054 4.320 -0.057 0.000 0.312 46 A C -0.764 176.755 177.584 -0.109 0.000 1.113 46 A CA -0.829 51.166 52.037 -0.070 0.000 0.779 46 A CB 1.214 20.204 19.000 -0.016 0.000 1.307 46 A HN 0.811 nan 8.150 nan 0.000 0.436 47 E N 1.332 121.487 120.200 -0.075 0.000 2.220 47 E HA 0.367 4.683 4.350 -0.057 0.000 0.256 47 E C -0.869 175.691 176.600 -0.066 0.000 0.881 47 E CA -0.348 56.001 56.400 -0.084 0.000 0.766 47 E CB 1.594 31.251 29.700 -0.071 0.000 1.187 47 E HN 0.606 nan 8.360 nan 0.000 0.419 48 I N 2.904 123.429 120.570 -0.075 0.000 2.815 48 I HA -0.149 3.987 4.170 -0.057 0.000 0.291 48 I C 1.291 177.377 176.117 -0.052 0.000 1.209 48 I CA 0.482 61.746 61.300 -0.059 0.000 1.431 48 I CB 0.398 38.358 38.000 -0.067 0.000 1.351 48 I HN 0.587 nan 8.210 nan 0.000 0.585 49 Q N 3.487 123.263 119.800 -0.040 0.000 2.580 49 Q HA 0.176 4.482 4.340 -0.057 0.000 0.239 49 Q C -0.142 175.838 176.000 -0.033 0.000 0.873 49 Q CA 0.530 56.313 55.803 -0.034 0.000 0.951 49 Q CB 0.883 29.605 28.738 -0.026 0.000 1.172 49 Q HN 0.830 nan 8.270 nan 0.000 0.616 50 S N 0.008 115.690 115.700 -0.030 0.000 2.562 50 S HA 0.554 4.990 4.470 -0.057 0.000 0.274 50 S C -0.622 173.962 174.600 -0.027 0.000 1.160 50 S CA -0.756 57.427 58.200 -0.028 0.000 0.933 50 S CB 2.018 65.204 63.200 -0.022 0.000 1.100 50 S HN 0.003 nan 8.310 nan 0.000 0.468 51 S N 1.348 117.030 115.700 -0.030 0.000 2.669 51 S HA 0.759 5.195 4.470 -0.057 0.000 0.270 51 S C 0.011 174.597 174.600 -0.025 0.000 1.225 51 S CA -0.923 57.259 58.200 -0.030 0.000 0.991 51 S CB 0.814 63.992 63.200 -0.036 0.000 0.987 51 S HN 0.855 nan 8.310 nan 0.000 0.552 52 K N -0.418 119.968 120.400 -0.023 0.000 2.938 52 K HA 0.373 4.659 4.320 -0.057 0.000 0.222 52 K C 0.319 176.908 176.600 -0.018 0.000 1.423 52 K CA 0.599 56.875 56.287 -0.019 0.000 0.796 52 K CB -0.613 31.878 32.500 -0.015 0.000 1.293 52 K HN 0.891 nan 8.250 nan 0.000 0.501 53 G N 1.835 110.622 108.800 -0.023 0.000 4.886 53 G HA2 -0.360 3.566 3.960 -0.057 0.000 0.305 53 G HA3 -0.360 3.566 3.960 -0.057 0.000 0.305 53 G C 0.545 175.431 174.900 -0.023 0.000 1.483 53 G CA 0.654 45.741 45.100 -0.022 0.000 1.029 53 G HN 0.484 nan 8.290 nan 0.000 0.746 54 D N 0.710 121.099 120.400 -0.018 0.000 2.448 54 D HA 0.202 4.808 4.640 -0.057 0.000 0.256 54 D C 0.837 177.130 176.300 -0.012 0.000 1.108 54 D CA 0.487 54.478 54.000 -0.016 0.000 0.848 54 D CB 0.517 41.310 40.800 -0.012 0.000 1.281 54 D HN 0.503 nan 8.370 nan 0.000 0.509 55 E N 2.035 122.228 120.200 -0.011 0.000 1.865 55 E HA 0.079 4.395 4.350 -0.057 0.000 0.269 55 E C -0.255 176.338 176.600 -0.011 0.000 1.177 55 E CA -0.252 56.143 56.400 -0.009 0.000 0.932 55 E CB 0.040 29.735 29.700 -0.007 0.000 1.066 55 E HN 0.016 nan 8.360 nan 0.000 0.405 56 I N 3.179 123.743 120.570 -0.011 0.000 2.532 56 I HA 0.166 4.302 4.170 -0.057 0.000 0.292 56 I C 0.501 176.612 176.117 -0.010 0.000 1.014 56 I CA -0.350 60.942 61.300 -0.015 0.000 1.340 56 I CB 1.407 39.397 38.000 -0.017 0.000 1.422 56 I HN 0.327 nan 8.210 nan 0.000 0.528 57 T N 5.667 120.213 114.554 -0.014 0.000 2.833 57 T HA 0.518 4.833 4.350 -0.057 0.000 0.297 57 T C -0.031 174.660 174.700 -0.014 0.000 1.015 57 T CA -0.448 61.645 62.100 -0.010 0.000 0.963 57 T CB 1.234 70.096 68.868 -0.011 0.000 0.955 57 T HN 0.488 nan 8.240 nan 0.000 0.449 58 V N 1.260 121.168 119.914 -0.009 0.000 3.096 58 V HA 0.764 4.850 4.120 -0.057 0.000 0.319 58 V C -0.413 175.677 176.094 -0.008 0.000 1.103 58 V CA -1.098 61.194 62.300 -0.013 0.000 1.016 58 V CB 2.018 33.836 31.823 -0.009 0.000 1.090 58 V HN 0.653 nan 8.190 nan 0.000 0.449 59 K N 1.773 122.165 120.400 -0.013 0.000 2.345 59 K HA 0.511 4.796 4.320 -0.057 0.000 0.255 59 K C -1.301 175.298 176.600 -0.002 0.000 0.934 59 K CA -0.871 55.412 56.287 -0.006 0.000 0.801 59 K CB 1.737 34.230 32.500 -0.012 0.000 1.137 59 K HN 0.697 nan 8.250 nan 0.000 0.424 60 I N 5.555 126.133 120.570 0.012 0.000 2.379 60 I HA -0.026 4.109 4.170 -0.057 0.000 0.290 60 I C 1.681 177.810 176.117 0.019 0.000 1.063 60 I CA 0.084 61.399 61.300 0.025 0.000 1.351 60 I CB 0.895 38.919 38.000 0.040 0.000 1.410 60 I HN 0.485 nan 8.210 nan 0.000 0.505 61 V N 6.463 126.385 119.914 0.013 0.000 2.392 61 V HA -0.282 3.804 4.120 -0.057 0.000 0.249 61 V C 2.302 178.414 176.094 0.029 0.000 1.059 61 V CA 1.958 64.266 62.300 0.012 0.000 1.051 61 V CB -1.038 30.786 31.823 0.000 0.000 0.658 61 V HN 0.908 nan 8.190 nan 0.000 0.455 62 A N 2.203 125.051 122.820 0.046 0.000 1.836 62 A HA -0.244 4.041 4.320 -0.057 0.000 0.212 62 A C 1.995 179.604 177.584 0.041 0.000 1.243 62 A CA 1.923 53.992 52.037 0.053 0.000 0.620 62 A CB -1.032 18.010 19.000 0.071 0.000 0.889 62 A HN 0.652 nan 8.150 nan 0.000 0.463 63 D N -1.576 118.848 120.400 0.039 0.000 2.312 63 D HA 0.045 4.651 4.640 -0.057 0.000 0.211 63 D C 0.550 176.864 176.300 0.023 0.000 0.964 63 D CA 1.073 55.091 54.000 0.031 0.000 0.877 63 D CB -0.369 40.449 40.800 0.030 0.000 0.924 63 D HN 0.276 nan 8.370 nan 0.000 0.515 64 S N -1.336 114.377 115.700 0.022 0.000 3.576 64 S HA -0.174 4.262 4.470 -0.057 0.000 0.294 64 S C 0.452 175.060 174.600 0.013 0.000 1.224 64 S CA 0.555 58.764 58.200 0.015 0.000 0.866 64 S CB -2.232 60.975 63.200 0.012 0.000 1.017 64 S HN 0.807 nan 8.310 nan 0.000 0.597 65 S N 0.488 116.198 115.700 0.016 0.000 2.661 65 S HA 0.784 5.220 4.470 -0.057 0.000 0.265 65 S C 0.233 174.840 174.600 0.012 0.000 1.225 65 S CA -0.036 58.172 58.200 0.014 0.000 0.986 65 S CB 1.340 64.550 63.200 0.018 0.000 1.008 65 S HN 0.381 nan 8.310 nan 0.000 0.565 66 T N 0.699 115.259 114.554 0.010 0.000 2.906 66 T HA 0.837 5.153 4.350 -0.057 0.000 0.295 66 T C -0.696 174.010 174.700 0.009 0.000 1.061 66 T CA -1.026 61.078 62.100 0.007 0.000 1.000 66 T CB 1.540 70.410 68.868 0.002 0.000 1.103 66 T HN 0.988 nan 8.240 nan 0.000 0.486 67 R N -0.914 119.591 120.500 0.009 0.000 2.741 67 R HA 0.718 5.024 4.340 -0.057 0.000 0.276 67 R C -1.203 175.102 176.300 0.008 0.000 1.028 67 R CA -1.214 54.892 56.100 0.010 0.000 0.865 67 R CB 0.589 30.899 30.300 0.016 0.000 1.268 67 R HN 0.715 nan 8.270 nan 0.000 0.475 68 T N -1.403 113.156 114.554 0.008 0.000 2.945 68 T HA 0.761 5.077 4.350 -0.057 0.000 0.286 68 T C -0.087 174.620 174.700 0.012 0.000 1.025 68 T CA -0.467 61.637 62.100 0.006 0.000 1.039 68 T CB 1.709 70.579 68.868 0.002 0.000 1.068 68 T HN 0.959 nan 8.240 nan 0.000 0.497 69 V N -1.257 118.664 119.914 0.012 0.000 2.852 69 V HA 0.552 4.638 4.120 -0.057 0.000 0.300 69 V C -0.379 175.724 176.094 0.015 0.000 1.205 69 V CA -1.531 60.781 62.300 0.020 0.000 0.940 69 V CB 1.128 32.972 31.823 0.036 0.000 1.047 69 V HN 1.095 nan 8.190 nan 0.000 0.429 70 K N 1.911 122.320 120.400 0.016 0.000 2.561 70 K HA 0.021 4.306 4.320 -0.057 0.000 0.280 70 K C 1.135 177.741 176.600 0.009 0.000 0.975 70 K CA 0.419 56.712 56.287 0.010 0.000 1.024 70 K CB 0.601 33.108 32.500 0.012 0.000 0.883 70 K HN 0.834 nan 8.250 nan 0.000 0.496 71 K N 1.752 122.151 120.400 -0.002 0.000 2.097 71 K HA -0.148 4.138 4.320 -0.057 0.000 0.205 71 K C 0.251 176.848 176.600 -0.006 0.000 1.050 71 K CA 1.463 57.744 56.287 -0.010 0.000 0.938 71 K CB 0.210 32.697 32.500 -0.021 0.000 0.718 71 K HN 0.495 nan 8.250 nan 0.000 0.442 72 D N 0.871 121.271 120.400 0.000 0.000 2.323 72 D HA -0.029 4.577 4.640 -0.057 0.000 0.239 72 D C -0.040 176.276 176.300 0.025 0.000 1.129 72 D CA 0.582 54.585 54.000 0.005 0.000 0.865 72 D CB 0.360 41.163 40.800 0.004 0.000 0.913 72 D HN 0.159 nan 8.370 nan 0.000 0.517 73 D N -0.523 119.899 120.400 0.038 0.000 2.469 73 D HA 0.099 4.705 4.640 -0.057 0.000 0.213 73 D C 0.650 177.012 176.300 0.103 0.000 1.135 73 D CA -0.201 53.844 54.000 0.076 0.000 0.834 73 D CB 1.231 42.074 40.800 0.072 0.000 1.009 73 D HN 0.136 nan 8.370 nan 0.000 0.507 74 I N 1.141 121.745 120.570 0.057 0.000 2.581 74 I HA 0.212 4.347 4.170 -0.057 0.000 0.288 74 I C 0.530 176.661 176.117 0.024 0.000 1.047 74 I CA -0.238 61.091 61.300 0.049 0.000 1.374 74 I CB 0.752 38.751 38.000 -0.001 0.000 1.423 74 I HN -0.223 nan 8.210 nan 0.000 0.549 75 Q N 3.168 122.983 119.800 0.026 0.000 2.342 75 Q HA 0.366 4.671 4.340 -0.057 0.000 0.267 75 Q C -0.723 175.246 176.000 -0.052 0.000 1.038 75 Q CA -0.655 55.129 55.803 -0.032 0.000 0.832 75 Q CB 2.471 31.132 28.738 -0.128 0.000 1.323 75 Q HN 0.536 nan 8.270 nan 0.000 0.448 76 S N 2.250 117.840 115.700 -0.184 0.000 2.533 76 S HA 0.225 4.661 4.470 -0.057 0.000 0.282 76 S C 0.263 174.779 174.600 -0.140 0.000 1.304 76 S CA 0.037 57.998 58.200 -0.398 0.000 1.063 76 S CB 0.274 62.819 63.200 -1.091 0.000 0.881 76 S HN 0.405 nan 8.310 nan 0.000 0.493 77 M N 3.388 122.927 119.600 -0.102 0.000 2.291 77 M HA 0.262 4.708 4.480 -0.057 0.000 0.324 77 M C 0.119 176.603 176.300 0.307 0.000 1.148 77 M CA -0.475 54.811 55.300 -0.023 0.000 1.104 77 M CB 0.706 33.100 32.600 -0.343 0.000 1.483 77 M HN 0.538 nan 8.290 nan 0.000 0.467 78 N N 2.243 121.074 118.700 0.218 0.000 2.466 78 N HA 0.543 5.249 4.740 -0.057 0.000 0.294 78 N C -2.495 172.876 175.510 -0.231 0.000 1.129 78 N CA -1.095 52.051 53.050 0.161 0.000 0.931 78 N CB 1.363 39.931 38.487 0.135 0.000 1.193 78 N HN 0.353 nan 8.380 nan 0.000 0.500 79 P HA 0.224 nan 4.420 nan 0.000 0.274 79 P C -2.125 174.978 177.300 -0.328 0.000 1.231 79 P CA -1.043 61.629 63.100 -0.715 0.000 0.790 79 P CB 0.220 31.825 31.700 -0.158 0.000 0.951 80 P HA -0.146 nan 4.420 nan 0.000 0.227 80 P C 1.447 178.672 177.300 -0.125 0.000 1.145 80 P CA 1.379 64.393 63.100 -0.144 0.000 0.769 80 P CB -0.096 31.545 31.700 -0.098 0.000 0.769 81 K N -0.435 119.824 120.400 -0.234 0.000 2.152 81 K HA -0.110 4.175 4.320 -0.057 0.000 0.206 81 K C 0.323 176.596 176.600 -0.544 0.000 1.048 81 K CA 1.130 57.144 56.287 -0.455 0.000 0.933 81 K CB -0.260 31.810 32.500 -0.717 0.000 0.721 81 K HN 0.134 nan 8.250 nan 0.000 0.447 82 F N 1.788 121.719 119.950 -0.033 0.000 2.975 82 F HA 0.278 4.770 4.527 -0.057 0.000 0.311 82 F C -0.029 175.795 175.800 0.039 0.000 1.239 82 F CA -0.752 57.250 58.000 0.002 0.000 1.282 82 F CB 0.303 39.307 39.000 0.006 0.000 1.071 82 F HN -0.205 nan 8.300 nan 0.000 0.516 83 E N 1.231 121.511 120.200 0.133 0.000 2.338 83 E HA 0.078 4.394 4.350 -0.057 0.000 0.272 83 E C 0.586 177.235 176.600 0.083 0.000 1.029 83 E CA -0.155 56.322 56.400 0.127 0.000 0.872 83 E CB 0.648 30.393 29.700 0.075 0.000 1.015 83 E HN 0.315 nan 8.360 nan 0.000 0.417 84 K N 0.958 121.387 120.400 0.049 0.000 3.003 84 K HA -0.246 4.040 4.320 -0.057 0.000 0.257 84 K C 0.196 176.826 176.600 0.049 0.000 0.958 84 K CA 0.076 56.372 56.287 0.015 0.000 0.707 84 K CB -1.266 31.230 32.500 -0.006 0.000 1.279 84 K HN 0.328 nan 8.250 nan 0.000 0.479 85 L N 1.270 122.551 121.223 0.097 0.000 2.559 85 L HA -0.107 4.199 4.340 -0.057 0.000 0.282 85 L C 1.610 178.541 176.870 0.101 0.000 1.232 85 L CA 0.975 55.888 54.840 0.122 0.000 0.885 85 L CB 0.527 42.702 42.059 0.193 0.000 1.131 85 L HN 0.192 nan 8.230 nan 0.000 0.498 86 E N 1.233 121.501 120.200 0.113 0.000 2.107 86 E HA -0.092 4.224 4.350 -0.057 0.000 0.191 86 E C -0.145 176.582 176.600 0.212 0.000 0.982 86 E CA 0.860 57.344 56.400 0.141 0.000 0.809 86 E CB 0.215 30.010 29.700 0.159 0.000 0.756 86 E HN 0.540 nan 8.360 nan 0.000 0.459 87 D N -0.549 119.971 120.400 0.200 0.000 2.471 87 D HA 0.156 4.762 4.640 -0.057 0.000 0.245 87 D C 0.391 176.768 176.300 0.128 0.000 1.116 87 D CA -0.212 53.912 54.000 0.207 0.000 0.853 87 D CB 1.209 42.114 40.800 0.176 0.000 1.123 87 D HN -0.083 nan 8.370 nan 0.000 0.540 88 M N 2.078 121.740 119.600 0.103 0.000 2.460 88 M HA -0.035 4.410 4.480 -0.057 0.000 0.263 88 M C 1.873 178.169 176.300 -0.007 0.000 1.071 88 M CA 0.656 55.980 55.300 0.039 0.000 1.096 88 M CB 0.192 32.811 32.600 0.033 0.000 1.408 88 M HN 0.470 nan 8.290 nan 0.000 0.463 89 A N 0.491 123.320 122.820 0.015 0.000 2.121 89 A HA -0.103 4.183 4.320 -0.057 0.000 0.218 89 A C 1.548 179.111 177.584 -0.035 0.000 1.154 89 A CA 1.331 53.358 52.037 -0.016 0.000 0.679 89 A CB -0.518 18.483 19.000 0.002 0.000 0.795 89 A HN 0.439 nan 8.150 nan 0.000 0.458 90 N N -0.703 117.991 118.700 -0.009 0.000 2.398 90 N HA 0.154 4.860 4.740 -0.057 0.000 0.188 90 N C 0.211 175.640 175.510 -0.135 0.000 1.122 90 N CA 0.260 53.316 53.050 0.010 0.000 0.866 90 N CB -0.171 38.384 38.487 0.113 0.000 0.970 90 N HN 0.535 nan 8.380 nan 0.000 0.462 91 M N -0.536 118.860 119.600 -0.339 0.000 2.247 91 M HA 0.087 4.533 4.480 -0.057 0.000 0.326 91 M C 1.465 177.317 176.300 -0.746 0.000 1.134 91 M CA -0.041 54.733 55.300 -0.877 0.000 1.136 91 M CB 1.029 33.320 32.600 -0.516 0.000 1.454 91 M HN -0.062 nan 8.290 nan 0.000 0.467 92 T N 0.447 114.383 114.554 -1.030 0.000 2.701 92 T HA -0.069 4.247 4.350 -0.057 0.000 0.263 92 T C -0.345 173.922 174.700 -0.722 0.000 1.040 92 T CA 1.474 63.103 62.100 -0.785 0.000 1.147 92 T CB -0.087 68.200 68.868 -0.968 0.000 0.865 92 T HN 0.392 nan 8.240 nan 0.000 0.426 93 Y N 0.322 120.514 120.300 -0.180 0.000 2.328 93 Y HA 0.580 5.095 4.550 -0.058 0.000 0.337 93 Y C -0.282 175.564 175.900 -0.089 0.000 0.966 93 Y CA -1.870 56.177 58.100 -0.088 0.000 1.136 93 Y CB 0.876 39.323 38.460 -0.021 0.000 1.170 93 Y HN -0.062 nan 8.280 nan 0.000 0.470 94 L N 5.527 126.795 121.223 0.076 0.000 2.719 94 L HA 0.380 4.685 4.340 -0.057 0.000 0.236 94 L C -0.721 176.162 176.870 0.021 0.000 1.221 94 L CA -0.453 54.397 54.840 0.016 0.000 1.048 94 L CB -0.840 41.207 42.059 -0.019 0.000 1.364 94 L HN 0.756 nan 8.230 nan 0.000 0.447 95 N N -2.453 116.258 118.700 0.017 0.000 2.384 95 N HA 0.273 4.978 4.740 -0.057 0.000 0.301 95 N C 0.621 176.081 175.510 -0.083 0.000 1.133 95 N CA -0.711 52.323 53.050 -0.026 0.000 0.853 95 N CB 0.645 39.108 38.487 -0.041 0.000 1.241 95 N HN 0.243 nan 8.380 nan 0.000 0.502 96 E N -0.154 120.013 120.200 -0.055 0.000 2.324 96 E HA -0.326 3.990 4.350 -0.057 0.000 0.205 96 E C 1.087 177.599 176.600 -0.147 0.000 1.031 96 E CA 1.622 58.011 56.400 -0.018 0.000 0.836 96 E CB -0.345 29.431 29.700 0.127 0.000 0.742 96 E HN 0.663 nan 8.360 nan 0.000 0.491 97 A N 0.608 123.120 122.820 -0.513 0.000 2.115 97 A HA 0.122 4.408 4.320 -0.057 0.000 0.211 97 A C 2.131 179.239 177.584 -0.793 0.000 1.169 97 A CA 0.470 51.896 52.037 -1.018 0.000 0.787 97 A CB 0.196 18.044 19.000 -1.920 0.000 0.858 97 A HN 0.160 nan 8.150 nan 0.000 0.474 98 S N -0.240 115.260 115.700 -0.332 0.000 2.388 98 S HA -0.051 4.384 4.470 -0.057 0.000 0.223 98 S C 1.836 176.437 174.600 0.003 0.000 1.034 98 S CA 1.171 59.353 58.200 -0.029 0.000 0.963 98 S CB -0.300 62.964 63.200 0.106 0.000 0.827 98 S HN 0.275 nan 8.310 nan 0.000 0.481 99 V N 2.645 122.532 119.914 -0.046 0.000 2.229 99 V HA -0.142 3.943 4.120 -0.057 0.000 0.243 99 V C 2.344 178.418 176.094 -0.033 0.000 1.042 99 V CA 1.812 64.099 62.300 -0.022 0.000 1.000 99 V CB -0.785 31.024 31.823 -0.023 0.000 0.637 99 V HN 0.469 nan 8.190 nan 0.000 0.446 100 L N -0.431 120.758 121.223 -0.057 0.000 2.081 100 L HA -0.259 4.046 4.340 -0.057 0.000 0.212 100 L C 2.297 179.133 176.870 -0.056 0.000 1.080 100 L CA 2.370 57.180 54.840 -0.049 0.000 0.754 100 L CB -0.848 41.203 42.059 -0.013 0.000 0.893 100 L HN 0.472 nan 8.230 nan 0.000 0.433 101 Y N 0.332 120.500 120.300 -0.220 0.000 2.220 101 Y HA -0.210 4.306 4.550 -0.056 0.000 0.291 101 Y C 2.544 178.432 175.900 -0.019 0.000 1.129 101 Y CA 2.027 60.030 58.100 -0.162 0.000 1.161 101 Y CB -0.553 37.776 38.460 -0.217 0.000 0.997 101 Y HN 0.462 nan 8.280 nan 0.000 0.522 102 N N -0.049 118.614 118.700 -0.061 0.000 2.058 102 N HA -0.204 4.502 4.740 -0.057 0.000 0.191 102 N C 1.844 177.280 175.510 -0.123 0.000 1.037 102 N CA 1.582 54.576 53.050 -0.094 0.000 0.848 102 N CB -0.215 38.290 38.487 0.030 0.000 1.021 102 N HN 0.382 nan 8.380 nan 0.000 0.422 103 L N 1.231 122.408 121.223 -0.078 0.000 1.933 103 L HA -0.224 4.082 4.340 -0.057 0.000 0.220 103 L C 2.799 179.636 176.870 -0.054 0.000 1.078 103 L CA 1.461 56.266 54.840 -0.058 0.000 0.773 103 L CB -0.896 41.124 42.059 -0.065 0.000 0.890 103 L HN 0.282 nan 8.230 nan 0.000 0.434 104 R N 0.069 120.523 120.500 -0.076 0.000 2.204 104 R HA -0.220 4.086 4.340 -0.057 0.000 0.253 104 R C 2.119 178.384 176.300 -0.058 0.000 1.172 104 R CA 2.134 58.214 56.100 -0.034 0.000 0.994 104 R CB -0.334 29.937 30.300 -0.050 0.000 0.874 104 R HN 0.334 nan 8.270 nan 0.000 0.462 105 S N 0.188 115.758 115.700 -0.216 0.000 2.345 105 S HA -0.049 4.386 4.470 -0.057 0.000 0.220 105 S C 1.872 176.416 174.600 -0.093 0.000 1.031 105 S CA 1.216 59.267 58.200 -0.248 0.000 0.996 105 S CB -0.130 62.803 63.200 -0.445 0.000 0.882 105 S HN 0.442 nan 8.310 nan 0.000 0.445 106 R N -0.191 120.272 120.500 -0.062 0.000 2.088 106 R HA -0.130 4.176 4.340 -0.057 0.000 0.232 106 R C 2.230 178.545 176.300 0.024 0.000 1.136 106 R CA 1.859 57.951 56.100 -0.014 0.000 0.926 106 R CB -0.806 29.494 30.300 -0.001 0.000 0.837 106 R HN 0.406 nan 8.270 nan 0.000 0.429 107 Y N 2.035 122.294 120.300 -0.069 0.000 2.029 107 Y HA -0.342 4.174 4.550 -0.056 0.000 0.269 107 Y C 2.306 178.193 175.900 -0.021 0.000 1.201 107 Y CA 2.297 60.367 58.100 -0.050 0.000 1.115 107 Y CB -0.845 37.582 38.460 -0.055 0.000 0.945 107 Y HN 0.237 nan 8.280 nan 0.000 0.497 108 T N -2.788 111.766 114.554 -0.001 0.000 3.320 108 T HA -0.001 4.315 4.350 -0.057 0.000 0.258 108 T C 0.938 175.582 174.700 -0.092 0.000 1.176 108 T CA 0.901 62.956 62.100 -0.074 0.000 1.037 108 T CB -0.543 68.339 68.868 0.022 0.000 0.958 108 T HN 0.323 nan 8.240 nan 0.000 0.545 109 S N -0.694 114.944 115.700 -0.104 0.000 2.847 109 S HA 0.568 5.003 4.470 -0.057 0.000 0.254 109 S C 1.600 176.145 174.600 -0.091 0.000 1.039 109 S CA -0.286 57.862 58.200 -0.087 0.000 1.113 109 S CB 0.764 63.925 63.200 -0.064 0.000 1.092 109 S HN 0.816 nan 8.310 nan 0.000 0.620 110 G N 2.019 110.765 108.800 -0.091 0.000 2.279 110 G HA2 -0.215 3.711 3.960 -0.057 0.000 0.223 110 G HA3 -0.215 3.711 3.960 -0.057 0.000 0.223 110 G C -0.012 174.915 174.900 0.046 0.000 1.015 110 G CA -0.335 44.793 45.100 0.045 0.000 0.621 110 G HN 0.445 nan 8.290 nan 0.000 0.506 111 L N 2.185 123.414 121.223 0.010 0.000 2.385 111 L HA 0.491 4.797 4.340 -0.057 0.000 0.281 111 L C 1.803 178.678 176.870 0.008 0.000 1.106 111 L CA 0.121 54.979 54.840 0.030 0.000 0.856 111 L CB 0.477 42.551 42.059 0.024 0.000 1.186 111 L HN 0.459 nan 8.230 nan 0.000 0.453 112 I N -1.141 119.397 120.570 -0.053 0.000 4.082 112 I HA 0.216 4.352 4.170 -0.057 0.000 0.337 112 I C -0.312 175.558 176.117 -0.411 0.000 1.352 112 I CA -0.206 60.993 61.300 -0.168 0.000 1.097 112 I CB 0.300 38.144 38.000 -0.260 0.000 1.048 112 I HN 0.274 nan 8.210 nan 0.000 0.393 113 Y N 1.529 121.749 120.300 -0.134 0.000 2.352 113 Y HA 0.702 5.214 4.550 -0.064 0.000 0.339 113 Y C -0.170 175.590 175.900 -0.233 0.000 0.992 113 Y CA -0.663 57.303 58.100 -0.222 0.000 1.100 113 Y CB 2.078 40.333 38.460 -0.341 0.000 1.192 113 Y HN -0.047 nan 8.280 nan 0.000 0.458 114 T N 2.444 116.926 114.554 -0.120 0.000 3.041 114 T HA 0.393 4.709 4.350 -0.057 0.000 0.321 114 T C -1.353 173.271 174.700 -0.127 0.000 1.184 114 T CA -1.017 61.002 62.100 -0.136 0.000 1.050 114 T CB 0.665 69.517 68.868 -0.026 0.000 1.159 114 T HN 0.238 nan 8.240 nan 0.000 0.469 115 Y N 0.776 121.148 120.300 0.120 0.000 2.374 115 Y HA 0.684 5.199 4.550 -0.058 0.000 0.322 115 Y C 1.075 177.038 175.900 0.105 0.000 1.275 115 Y CA -0.949 57.229 58.100 0.131 0.000 1.307 115 Y CB 1.383 39.918 38.460 0.125 0.000 1.282 115 Y HN 0.617 nan 8.280 nan 0.000 0.509 116 S N 0.755 116.632 115.700 0.295 0.000 2.548 116 S HA 0.500 4.936 4.470 -0.057 0.000 0.168 116 S C -0.014 174.656 174.600 0.117 0.000 1.068 116 S CA 0.132 58.420 58.200 0.148 0.000 1.129 116 S CB -0.650 62.601 63.200 0.085 0.000 1.435 116 S HN 1.396 nan 8.310 nan 0.000 0.410 117 G N 3.335 112.201 108.800 0.109 0.000 2.552 117 G HA2 -0.222 3.704 3.960 -0.057 0.000 0.267 117 G HA3 -0.222 3.704 3.960 -0.057 0.000 0.267 117 G C 0.271 175.276 174.900 0.175 0.000 1.174 117 G CA 0.161 45.307 45.100 0.077 0.000 0.955 117 G HN 0.893 nan 8.290 nan 0.000 0.546 118 L N 0.607 122.007 121.223 0.295 0.000 2.700 118 L HA 0.450 4.756 4.340 -0.057 0.000 0.234 118 L C -0.184 177.080 176.870 0.656 0.000 1.156 118 L CA -0.167 54.916 54.840 0.404 0.000 0.946 118 L CB 0.002 42.283 42.059 0.369 0.000 1.216 118 L HN 0.215 nan 8.230 nan 0.000 0.493 119 F N -0.958 119.119 119.950 0.211 0.000 2.469 119 F HA 0.308 4.806 4.527 -0.048 0.000 0.332 119 F C 0.282 176.242 175.800 0.268 0.000 1.103 119 F CA -1.734 56.414 58.000 0.248 0.000 0.979 119 F CB 0.979 40.092 39.000 0.187 0.000 1.137 119 F HN -0.265 nan 8.300 nan 0.000 0.463 120 C N 5.232 124.766 119.300 0.390 0.000 2.341 120 C HA 0.826 5.252 4.460 -0.057 0.000 0.338 120 C C -0.293 174.807 174.990 0.184 0.000 1.257 120 C CA -0.559 58.625 59.018 0.277 0.000 1.883 120 C CB -0.547 27.338 27.740 0.242 0.000 2.334 120 C HN 0.621 nan 8.230 nan 0.000 0.524 121 I N 5.171 125.799 120.570 0.097 0.000 2.389 121 I HA 0.563 4.699 4.170 -0.057 0.000 0.288 121 I C 0.311 176.393 176.117 -0.058 0.000 0.999 121 I CA 0.205 61.528 61.300 0.039 0.000 1.129 121 I CB 1.632 39.648 38.000 0.026 0.000 1.288 121 I HN 0.810 nan 8.210 nan 0.000 0.444 122 A N 6.368 129.124 122.820 -0.107 0.000 2.287 122 A HA 0.794 5.080 4.320 -0.057 0.000 0.317 122 A C -0.821 176.611 177.584 -0.252 0.000 1.220 122 A CA -0.560 51.296 52.037 -0.302 0.000 0.835 122 A CB 0.940 19.794 19.000 -0.243 0.000 1.180 122 A HN 0.417 nan 8.150 nan 0.000 0.500 123 V N 3.989 123.736 119.914 -0.278 0.000 2.347 123 V HA 0.164 4.249 4.120 -0.057 0.000 0.280 123 V C 0.480 176.475 176.094 -0.165 0.000 1.021 123 V CA -1.007 61.156 62.300 -0.228 0.000 0.847 123 V CB 1.153 32.816 31.823 -0.267 0.000 0.990 123 V HN 0.937 nan 8.190 nan 0.000 0.444 124 N N 7.862 126.440 118.700 -0.204 0.000 2.236 124 N HA -0.016 4.690 4.740 -0.057 0.000 0.274 124 N C -1.521 173.954 175.510 -0.058 0.000 1.339 124 N CA -0.898 52.003 53.050 -0.248 0.000 0.845 124 N CB 1.530 39.742 38.487 -0.459 0.000 1.091 124 N HN 0.322 nan 8.380 nan 0.000 0.489 125 P HA -0.006 nan 4.420 nan 0.000 0.224 125 P C -0.322 177.059 177.300 0.135 0.000 1.157 125 P CA 0.469 63.620 63.100 0.084 0.000 0.799 125 P CB -0.001 31.697 31.700 -0.003 0.000 0.809 126 Y N -0.313 120.023 120.300 0.060 0.000 3.305 126 Y HA -0.253 4.266 4.550 -0.051 0.000 0.212 126 Y C 0.756 176.667 175.900 0.019 0.000 1.248 126 Y CA 0.985 59.109 58.100 0.039 0.000 1.359 126 Y CB -2.033 36.461 38.460 0.056 0.000 1.407 126 Y HN 0.232 nan 8.280 nan 0.000 0.572 127 R N -0.769 119.790 120.500 0.098 0.000 2.824 127 R HA 0.485 4.791 4.340 -0.057 0.000 0.267 127 R C -1.414 174.891 176.300 0.007 0.000 1.035 127 R CA -1.136 54.994 56.100 0.051 0.000 0.887 127 R CB 1.001 31.325 30.300 0.040 0.000 1.262 127 R HN -0.055 nan 8.270 nan 0.000 0.487 128 R N 2.542 123.039 120.500 -0.006 0.000 2.390 128 R HA 0.424 4.729 4.340 -0.057 0.000 0.291 128 R C -0.490 175.773 176.300 -0.061 0.000 1.070 128 R CA -0.366 55.729 56.100 -0.010 0.000 1.014 128 R CB 0.337 30.634 30.300 -0.004 0.000 1.007 128 R HN 0.496 nan 8.270 nan 0.000 0.466 129 L N 4.967 126.183 121.223 -0.011 0.000 2.365 129 L HA 0.391 4.696 4.340 -0.057 0.000 0.273 129 L C -1.551 175.296 176.870 -0.038 0.000 1.000 129 L CA -1.886 52.863 54.840 -0.152 0.000 0.819 129 L CB 2.520 44.498 42.059 -0.135 0.000 1.284 129 L HN 0.352 nan 8.230 nan 0.000 0.418 130 P HA 0.044 nan 4.420 nan 0.000 0.254 130 P C 0.717 178.031 177.300 0.024 0.000 1.631 130 P CA 0.312 63.407 63.100 -0.008 0.000 0.861 130 P CB -0.324 31.369 31.700 -0.012 0.000 1.663 131 I N -6.133 114.404 120.570 -0.055 0.000 3.956 131 I HA 0.161 4.297 4.170 -0.057 0.000 0.333 131 I C 0.599 176.612 176.117 -0.175 0.000 1.302 131 I CA -0.118 61.100 61.300 -0.137 0.000 1.122 131 I CB -0.279 37.549 38.000 -0.286 0.000 1.013 131 I HN -0.229 nan 8.210 nan 0.000 0.405 132 Y N 2.172 122.606 120.300 0.224 0.000 2.467 132 Y HA 0.216 4.732 4.550 -0.057 0.000 0.250 132 Y C 1.858 177.955 175.900 0.329 0.000 1.155 132 Y CA -0.127 58.208 58.100 0.391 0.000 1.249 132 Y CB -0.419 38.209 38.460 0.280 0.000 1.146 132 Y HN 0.177 nan 8.280 nan 0.000 0.524 133 T N -1.935 112.798 114.554 0.298 0.000 2.716 133 T HA -0.118 4.198 4.350 -0.057 0.000 0.335 133 T C 1.071 175.837 174.700 0.110 0.000 1.081 133 T CA 0.120 62.321 62.100 0.168 0.000 1.073 133 T CB 0.660 69.589 68.868 0.101 0.000 0.993 133 T HN 0.255 nan 8.240 nan 0.000 0.547 134 D N -0.166 120.256 120.400 0.037 0.000 2.277 134 D HA -0.045 4.561 4.640 -0.057 0.000 0.208 134 D C 2.159 178.444 176.300 -0.025 0.000 0.962 134 D CA 0.803 54.787 54.000 -0.027 0.000 0.865 134 D CB 0.017 40.794 40.800 -0.039 0.000 0.939 134 D HN 0.585 nan 8.370 nan 0.000 0.510 135 S N 0.107 115.807 115.700 -0.000 0.000 2.348 135 S HA -0.118 4.318 4.470 -0.057 0.000 0.221 135 S C 2.184 176.778 174.600 -0.011 0.000 1.033 135 S CA 0.813 59.003 58.200 -0.017 0.000 1.010 135 S CB -0.145 63.045 63.200 -0.016 0.000 0.891 135 S HN 0.006 nan 8.310 nan 0.000 0.442 136 V N 2.279 122.217 119.914 0.039 0.000 2.407 136 V HA -0.134 3.952 4.120 -0.057 0.000 0.248 136 V C 2.160 178.374 176.094 0.200 0.000 1.055 136 V CA 1.700 64.072 62.300 0.119 0.000 1.049 136 V CB -0.662 31.286 31.823 0.209 0.000 0.662 136 V HN 0.518 nan 8.190 nan 0.000 0.455 137 I N 0.522 121.119 120.570 0.045 0.000 2.361 137 I HA -0.230 3.906 4.170 -0.057 0.000 0.251 137 I C 2.659 178.769 176.117 -0.012 0.000 1.133 137 I CA 1.306 62.530 61.300 -0.126 0.000 1.413 137 I CB -0.647 37.121 38.000 -0.386 0.000 1.073 137 I HN 0.297 nan 8.210 nan 0.000 0.424 138 A N 1.481 124.286 122.820 -0.024 0.000 1.908 138 A HA -0.206 4.080 4.320 -0.057 0.000 0.218 138 A C 2.315 179.910 177.584 0.019 0.000 1.181 138 A CA 1.570 53.592 52.037 -0.024 0.000 0.627 138 A CB -0.377 18.599 19.000 -0.040 0.000 0.818 138 A HN 0.335 nan 8.150 nan 0.000 0.445 139 K N -1.612 118.810 120.400 0.037 0.000 2.217 139 K HA -0.090 4.195 4.320 -0.057 0.000 0.202 139 K C 1.482 178.083 176.600 0.002 0.000 1.051 139 K CA 1.203 57.495 56.287 0.009 0.000 0.952 139 K CB -0.329 32.145 32.500 -0.042 0.000 0.736 139 K HN 0.648 nan 8.250 nan 0.000 0.453 140 Y N 1.272 121.640 120.300 0.113 0.000 2.523 140 Y HA 0.071 4.590 4.550 -0.052 0.000 0.279 140 Y C 0.926 176.921 175.900 0.159 0.000 1.139 140 Y CA -0.170 58.023 58.100 0.155 0.000 1.296 140 Y CB 0.134 38.704 38.460 0.184 0.000 1.045 140 Y HN -0.101 nan 8.280 nan 0.000 0.538 141 R N 0.360 121.004 120.500 0.241 0.000 2.502 141 R HA 0.121 4.427 4.340 -0.057 0.000 0.292 141 R C 1.250 177.635 176.300 0.141 0.000 0.998 141 R CA 1.139 57.350 56.100 0.185 0.000 1.056 141 R CB -0.252 30.090 30.300 0.071 0.000 0.939 141 R HN 0.506 nan 8.270 nan 0.000 0.411 142 G N 2.660 111.562 108.800 0.170 0.000 2.180 142 G HA2 -0.336 3.590 3.960 -0.057 0.000 0.263 142 G HA3 -0.336 3.590 3.960 -0.057 0.000 0.263 142 G C -0.197 174.762 174.900 0.098 0.000 0.989 142 G CA 0.499 45.677 45.100 0.131 0.000 0.692 142 G HN 0.439 nan 8.290 nan 0.000 0.526 143 K N -0.091 120.376 120.400 0.111 0.000 2.249 143 K HA 0.550 4.836 4.320 -0.057 0.000 0.280 143 K C 0.666 177.316 176.600 0.083 0.000 1.033 143 K CA -0.737 55.595 56.287 0.074 0.000 0.946 143 K CB 0.720 33.245 32.500 0.040 0.000 1.005 143 K HN 0.364 nan 8.250 nan 0.000 0.469 144 R N 2.479 123.009 120.500 0.051 0.000 2.265 144 R HA 0.066 4.371 4.340 -0.057 0.000 0.314 144 R C 0.590 176.907 176.300 0.028 0.000 1.053 144 R CA 0.015 56.137 56.100 0.036 0.000 0.931 144 R CB 0.410 30.721 30.300 0.019 0.000 1.024 144 R HN 0.555 nan 8.270 nan 0.000 0.457 145 K N 0.959 121.364 120.400 0.008 0.000 2.206 145 K HA -0.280 4.006 4.320 -0.057 0.000 0.211 145 K C 1.460 178.031 176.600 -0.049 0.000 1.047 145 K CA 2.781 59.035 56.287 -0.055 0.000 0.933 145 K CB -0.033 32.314 32.500 -0.255 0.000 0.721 145 K HN 0.866 nan 8.250 nan 0.000 0.471 146 T N -2.852 111.679 114.554 -0.040 0.000 3.043 146 T HA -0.010 4.305 4.350 -0.057 0.000 0.263 146 T C 1.671 176.382 174.700 0.018 0.000 1.094 146 T CA 0.809 62.903 62.100 -0.010 0.000 1.127 146 T CB 0.118 68.977 68.868 -0.015 0.000 0.905 146 T HN 0.269 nan 8.240 nan 0.000 0.490 147 E N 0.256 120.467 120.200 0.019 0.000 2.152 147 E HA 0.191 4.506 4.350 -0.057 0.000 0.192 147 E C 0.452 177.059 176.600 0.011 0.000 0.983 147 E CA 0.406 56.817 56.400 0.018 0.000 0.818 147 E CB 0.151 29.861 29.700 0.016 0.000 0.758 147 E HN 0.648 nan 8.360 nan 0.000 0.467 148 I N -0.346 120.234 120.570 0.016 0.000 2.865 148 I HA 0.324 4.460 4.170 -0.057 0.000 0.302 148 I C -2.505 173.663 176.117 0.085 0.000 1.140 148 I CA -3.104 58.177 61.300 -0.031 0.000 1.021 148 I CB 1.809 39.693 38.000 -0.194 0.000 1.233 148 I HN -0.184 nan 8.210 nan 0.000 0.427 149 P HA -0.000 nan 4.420 nan 0.000 0.272 149 P C -2.606 174.913 177.300 0.365 0.000 1.210 149 P CA -0.253 62.946 63.100 0.165 0.000 0.789 149 P CB -0.507 31.255 31.700 0.103 0.000 0.849 150 P HA 0.163 nan 4.420 nan 0.000 0.276 150 P C -0.598 176.708 177.300 0.010 0.000 1.230 150 P CA 0.847 63.981 63.100 0.056 0.000 0.776 150 P CB 0.464 31.915 31.700 -0.414 0.000 0.888 151 H N 1.864 120.803 119.070 -0.220 0.000 3.037 151 H HA 0.125 4.647 4.556 -0.056 0.000 0.336 151 H C 0.016 174.893 175.328 -0.751 0.000 1.323 151 H CA -0.569 55.037 56.048 -0.736 0.000 1.159 151 H CB 1.534 30.759 29.762 -0.895 0.000 1.882 151 H HN 0.236 nan 8.280 nan 0.000 0.535 152 L N 2.501 123.096 121.223 -1.046 0.000 2.141 152 L HA -0.052 4.254 4.340 -0.057 0.000 0.209 152 L C 1.340 178.083 176.870 -0.213 0.000 1.094 152 L CA 1.547 56.090 54.840 -0.495 0.000 0.763 152 L CB -0.563 41.193 42.059 -0.505 0.000 0.908 152 L HN 0.418 nan 8.230 nan 0.000 0.437 153 F N -0.474 119.309 119.950 -0.278 0.000 2.126 153 F HA -0.179 4.313 4.527 -0.058 0.000 0.299 153 F C 2.959 178.398 175.800 -0.601 0.000 1.096 153 F CA 1.294 58.782 58.000 -0.853 0.000 1.255 153 F CB -1.583 36.737 39.000 -1.134 0.000 0.997 153 F HN 0.173 nan 8.300 nan 0.000 0.479 154 S N -0.038 115.635 115.700 -0.045 0.000 2.370 154 S HA -0.148 4.287 4.470 -0.057 0.000 0.226 154 S C 2.320 176.981 174.600 0.101 0.000 1.033 154 S CA 1.340 59.652 58.200 0.186 0.000 1.011 154 S CB -0.493 62.949 63.200 0.404 0.000 0.852 154 S HN 0.097 nan 8.310 nan 0.000 0.457 155 V N 1.797 121.760 119.914 0.083 0.000 2.295 155 V HA -0.162 3.924 4.120 -0.057 0.000 0.246 155 V C 2.720 178.796 176.094 -0.031 0.000 1.049 155 V CA 1.838 64.186 62.300 0.082 0.000 1.024 155 V CB -1.305 30.572 31.823 0.089 0.000 0.648 155 V HN 0.591 nan 8.190 nan 0.000 0.447 156 A N -0.396 122.362 122.820 -0.104 0.000 1.855 156 A HA -0.274 4.012 4.320 -0.057 0.000 0.215 156 A C 2.222 179.773 177.584 -0.055 0.000 1.191 156 A CA 1.828 53.792 52.037 -0.121 0.000 0.613 156 A CB -0.789 18.106 19.000 -0.175 0.000 0.829 156 A HN 0.539 nan 8.150 nan 0.000 0.442 157 D N -0.281 120.062 120.400 -0.095 0.000 2.133 157 D HA -0.188 4.417 4.640 -0.057 0.000 0.195 157 D C 1.644 178.023 176.300 0.132 0.000 0.997 157 D CA 1.733 55.812 54.000 0.132 0.000 0.840 157 D CB -0.190 40.708 40.800 0.163 0.000 0.947 157 D HN 0.446 nan 8.370 nan 0.000 0.452 158 N N -0.040 118.698 118.700 0.064 0.000 2.142 158 N HA -0.062 4.643 4.740 -0.057 0.000 0.186 158 N C 1.725 177.226 175.510 -0.015 0.000 1.023 158 N CA 1.403 54.484 53.050 0.051 0.000 0.852 158 N CB -0.280 38.251 38.487 0.073 0.000 0.998 158 N HN 0.164 nan 8.380 nan 0.000 0.424 159 A N -0.234 122.492 122.820 -0.156 0.000 1.978 159 A HA -0.208 4.078 4.320 -0.057 0.000 0.220 159 A C 2.035 179.496 177.584 -0.205 0.000 1.170 159 A CA 1.186 52.976 52.037 -0.412 0.000 0.636 159 A CB -0.937 17.602 19.000 -0.767 0.000 0.810 159 A HN 0.481 nan 8.150 nan 0.000 0.448 160 Y N 0.695 120.863 120.300 -0.219 0.000 2.089 160 Y HA -0.253 4.262 4.550 -0.058 0.000 0.282 160 Y C 2.496 178.291 175.900 -0.175 0.000 1.139 160 Y CA 2.188 60.149 58.100 -0.231 0.000 1.123 160 Y CB -0.836 37.550 38.460 -0.125 0.000 0.980 160 Y HN 0.477 nan 8.280 nan 0.000 0.493 161 Q N 0.220 119.920 119.800 -0.167 0.000 2.112 161 Q HA -0.259 4.047 4.340 -0.057 0.000 0.206 161 Q C 2.023 177.894 176.000 -0.214 0.000 0.987 161 Q CA 2.104 57.772 55.803 -0.225 0.000 0.858 161 Q CB -0.462 28.243 28.738 -0.055 0.000 0.905 161 Q HN 0.676 nan 8.270 nan 0.000 0.420 162 N N 0.342 118.957 118.700 -0.142 0.000 2.084 162 N HA -0.157 4.549 4.740 -0.057 0.000 0.190 162 N C 1.904 177.308 175.510 -0.177 0.000 1.030 162 N CA 1.128 54.120 53.050 -0.097 0.000 0.849 162 N CB -0.184 38.296 38.487 -0.013 0.000 1.012 162 N HN 0.248 nan 8.380 nan 0.000 0.423 163 M N 1.418 120.863 119.600 -0.259 0.000 2.108 163 M HA -0.162 4.284 4.480 -0.057 0.000 0.261 163 M C 1.795 177.900 176.300 -0.325 0.000 1.066 163 M CA 1.504 56.607 55.300 -0.329 0.000 1.107 163 M CB -0.071 32.324 32.600 -0.343 0.000 1.356 163 M HN -0.040 nan 8.290 nan 0.000 0.406 164 V N 0.729 120.422 119.914 -0.368 0.000 2.216 164 V HA -0.284 3.802 4.120 -0.057 0.000 0.242 164 V C 2.727 178.710 176.094 -0.183 0.000 1.042 164 V CA 2.547 64.662 62.300 -0.309 0.000 0.991 164 V CB -1.603 29.926 31.823 -0.490 0.000 0.633 164 V HN 0.727 nan 8.190 nan 0.000 0.449 165 T N -1.362 113.089 114.554 -0.172 0.000 2.684 165 T HA -0.250 4.065 4.350 -0.057 0.000 0.267 165 T C 1.515 176.161 174.700 -0.091 0.000 1.036 165 T CA 2.005 64.042 62.100 -0.104 0.000 1.148 165 T CB -0.577 68.242 68.868 -0.082 0.000 0.863 165 T HN 0.404 nan 8.240 nan 0.000 0.436 166 D N 1.150 121.484 120.400 -0.111 0.000 2.317 166 D HA 0.092 4.698 4.640 -0.057 0.000 0.211 166 D C 0.513 176.711 176.300 -0.170 0.000 0.966 166 D CA 0.232 54.169 54.000 -0.105 0.000 0.876 166 D CB -0.340 40.416 40.800 -0.073 0.000 0.927 166 D HN 0.518 nan 8.370 nan 0.000 0.519 167 R N 0.975 121.327 120.500 -0.248 0.000 2.992 167 R HA -0.196 4.110 4.340 -0.057 0.000 0.263 167 R C -0.157 175.586 176.300 -0.927 0.000 0.902 167 R CA 0.689 56.545 56.100 -0.406 0.000 0.667 167 R CB -1.864 28.426 30.300 -0.017 0.000 1.504 167 R HN 0.467 nan 8.270 nan 0.000 0.489 168 E N 0.120 119.580 120.200 -1.233 0.000 2.416 168 E HA 0.263 4.579 4.350 -0.057 0.000 0.280 168 E C -1.315 174.874 176.600 -0.684 0.000 1.055 168 E CA -1.177 54.661 56.400 -0.937 0.000 0.825 168 E CB 1.035 30.535 29.700 -0.333 0.000 1.312 168 E HN 0.085 nan 8.360 nan 0.000 0.452 169 N N 1.769 120.239 118.700 -0.383 0.000 2.530 169 N HA 0.155 4.860 4.740 -0.057 0.000 0.273 169 N C -0.437 174.907 175.510 -0.276 0.000 1.173 169 N CA -0.163 52.633 53.050 -0.424 0.000 0.967 169 N CB 0.869 38.938 38.487 -0.697 0.000 1.109 169 N HN 0.417 nan 8.380 nan 0.000 0.453 170 Q N 0.063 119.700 119.800 -0.271 0.000 2.286 170 Q HA 0.647 4.953 4.340 -0.057 0.000 0.250 170 Q C -0.266 175.677 176.000 -0.095 0.000 1.021 170 Q CA -0.694 54.999 55.803 -0.182 0.000 0.930 170 Q CB 1.529 30.080 28.738 -0.311 0.000 1.266 170 Q HN 0.729 nan 8.270 nan 0.000 0.491 171 S N -1.089 114.563 115.700 -0.081 0.000 2.604 171 S HA 0.382 4.818 4.470 -0.057 0.000 0.296 171 S C -1.480 173.072 174.600 -0.079 0.000 1.097 171 S CA -0.869 57.322 58.200 -0.014 0.000 0.883 171 S CB -0.084 63.132 63.200 0.026 0.000 1.081 171 S HN 0.577 nan 8.310 nan 0.000 0.448 172 C N 4.825 124.089 119.300 -0.061 0.000 2.319 172 C HA 0.658 5.084 4.460 -0.057 0.000 0.323 172 C C -0.215 174.741 174.990 -0.057 0.000 1.277 172 C CA -0.943 58.024 59.018 -0.085 0.000 1.517 172 C CB 0.110 27.821 27.740 -0.048 0.000 2.206 172 C HN 0.827 nan 8.230 nan 0.000 0.486 173 L N 3.945 125.112 121.223 -0.094 0.000 2.262 173 L HA 0.473 4.779 4.340 -0.057 0.000 0.288 173 L C -0.739 176.150 176.870 0.033 0.000 1.035 173 L CA -0.276 54.556 54.840 -0.013 0.000 0.820 173 L CB 0.550 42.651 42.059 0.070 0.000 1.204 173 L HN 0.550 nan 8.230 nan 0.000 0.424 174 I N 3.124 123.705 120.570 0.020 0.000 2.291 174 I HA 0.238 4.374 4.170 -0.057 0.000 0.290 174 I C 0.895 177.017 176.117 0.007 0.000 1.050 174 I CA 0.211 61.525 61.300 0.024 0.000 1.245 174 I CB 1.509 39.520 38.000 0.019 0.000 1.405 174 I HN 0.613 nan 8.210 nan 0.000 0.478 175 T N 2.219 116.780 114.554 0.012 0.000 2.949 175 T HA 1.003 5.319 4.350 -0.057 0.000 0.287 175 T C -0.018 174.667 174.700 -0.025 0.000 1.034 175 T CA -0.363 61.727 62.100 -0.016 0.000 1.018 175 T CB 2.050 70.903 68.868 -0.027 0.000 1.135 175 T HN 0.933 nan 8.240 nan 0.000 0.532 176 G N 0.139 108.914 108.800 -0.041 0.000 2.356 176 G HA2 0.334 4.260 3.960 -0.057 0.000 0.300 176 G HA3 0.334 4.260 3.960 -0.057 0.000 0.300 176 G C -1.325 173.546 174.900 -0.049 0.000 1.331 176 G CA -0.892 44.179 45.100 -0.049 0.000 0.905 176 G HN 0.889 nan 8.290 nan 0.000 0.587 177 E N -0.535 119.633 120.200 -0.052 0.000 2.405 177 E HA 0.475 4.791 4.350 -0.057 0.000 0.253 177 E C 0.717 177.307 176.600 -0.016 0.000 1.257 177 E CA 0.092 56.471 56.400 -0.035 0.000 0.960 177 E CB 0.830 30.505 29.700 -0.042 0.000 1.077 177 E HN 0.621 nan 8.360 nan 0.000 0.512 178 S N -0.090 115.617 115.700 0.012 0.000 2.455 178 S HA 0.376 4.811 4.470 -0.057 0.000 0.278 178 S C 0.654 175.271 174.600 0.028 0.000 1.216 178 S CA 0.285 58.498 58.200 0.021 0.000 1.055 178 S CB 0.304 63.532 63.200 0.046 0.000 0.939 178 S HN 0.789 nan 8.310 nan 0.000 0.494 179 G N 2.772 111.581 108.800 0.015 0.000 2.163 179 G HA2 -0.132 3.793 3.960 -0.057 0.000 0.213 179 G HA3 -0.132 3.793 3.960 -0.057 0.000 0.213 179 G C 0.767 175.653 174.900 -0.022 0.000 0.991 179 G CA 0.097 45.217 45.100 0.034 0.000 0.653 179 G HN 1.376 nan 8.290 nan 0.000 0.518 180 A N -0.354 122.436 122.820 -0.051 0.000 1.855 180 A HA 0.578 4.863 4.320 -0.057 0.000 0.213 180 A C 2.332 179.829 177.584 -0.144 0.000 1.195 180 A CA 2.525 54.504 52.037 -0.097 0.000 0.610 180 A CB -0.223 18.732 19.000 -0.076 0.000 0.837 180 A HN 2.231 nan 8.150 nan 0.000 0.444 181 G N -1.903 106.832 108.800 -0.107 0.000 3.784 181 G HA2 -0.035 3.891 3.960 -0.057 0.000 0.220 181 G HA3 -0.035 3.891 3.960 -0.057 0.000 0.220 181 G C 0.814 175.675 174.900 -0.064 0.000 0.895 181 G CA 0.482 45.517 45.100 -0.108 0.000 0.939 181 G HN 0.270 nan 8.290 nan 0.000 0.708 182 K N 0.254 120.622 120.400 -0.052 0.000 2.015 182 K HA -0.143 4.143 4.320 -0.057 0.000 0.216 182 K C 2.466 179.049 176.600 -0.029 0.000 1.052 182 K CA 2.141 58.407 56.287 -0.035 0.000 0.937 182 K CB -0.358 32.118 32.500 -0.041 0.000 0.719 182 K HN 0.261 nan 8.250 nan 0.000 0.446 183 T N 1.424 115.957 114.554 -0.036 0.000 2.643 183 T HA -0.117 4.199 4.350 -0.057 0.000 0.264 183 T C 1.707 176.391 174.700 -0.026 0.000 1.045 183 T CA 1.145 63.229 62.100 -0.026 0.000 1.155 183 T CB -0.157 68.700 68.868 -0.019 0.000 0.863 183 T HN 0.220 nan 8.240 nan 0.000 0.420 184 E N 1.460 121.633 120.200 -0.046 0.000 2.114 184 E HA -0.154 4.161 4.350 -0.057 0.000 0.199 184 E C 2.179 178.743 176.600 -0.062 0.000 1.008 184 E CA 1.017 57.373 56.400 -0.072 0.000 0.810 184 E CB -0.440 29.198 29.700 -0.103 0.000 0.739 184 E HN 0.458 nan 8.360 nan 0.000 0.456 185 N N -0.066 118.620 118.700 -0.025 0.000 2.270 185 N HA -0.060 4.646 4.740 -0.057 0.000 0.181 185 N C 1.761 177.293 175.510 0.037 0.000 1.016 185 N CA 1.036 54.102 53.050 0.026 0.000 0.870 185 N CB -0.065 38.454 38.487 0.053 0.000 0.979 185 N HN 0.136 nan 8.380 nan 0.000 0.431 186 T N 1.576 116.143 114.554 0.021 0.000 2.777 186 T HA -0.041 4.275 4.350 -0.057 0.000 0.266 186 T C 1.897 176.620 174.700 0.037 0.000 1.040 186 T CA 0.981 63.100 62.100 0.031 0.000 1.141 186 T CB 0.080 68.961 68.868 0.021 0.000 0.868 186 T HN 0.262 nan 8.240 nan 0.000 0.444 187 K N 0.853 121.263 120.400 0.018 0.000 2.026 187 K HA -0.042 4.244 4.320 -0.057 0.000 0.208 187 K C 2.372 178.998 176.600 0.044 0.000 1.048 187 K CA 0.851 57.148 56.287 0.016 0.000 0.929 187 K CB -0.047 32.447 32.500 -0.010 0.000 0.713 187 K HN 0.099 nan 8.250 nan 0.000 0.439 188 K N 0.862 121.290 120.400 0.045 0.000 2.211 188 K HA -0.090 4.195 4.320 -0.057 0.000 0.204 188 K C 2.100 178.864 176.600 0.275 0.000 1.047 188 K CA 0.800 57.174 56.287 0.146 0.000 0.935 188 K CB -0.396 32.170 32.500 0.111 0.000 0.728 188 K HN 0.015 nan 8.250 nan 0.000 0.452 189 V N 1.672 121.699 119.914 0.189 0.000 2.323 189 V HA -0.199 3.887 4.120 -0.057 0.000 0.244 189 V C 2.303 178.514 176.094 0.196 0.000 1.041 189 V CA 1.177 63.595 62.300 0.197 0.000 1.025 189 V CB -0.304 31.584 31.823 0.107 0.000 0.656 189 V HN 0.112 nan 8.190 nan 0.000 0.451 190 I N -0.249 120.393 120.570 0.120 0.000 2.202 190 I HA -0.243 3.893 4.170 -0.057 0.000 0.242 190 I C 2.463 178.618 176.117 0.064 0.000 1.091 190 I CA 1.792 63.138 61.300 0.076 0.000 1.368 190 I CB -1.192 36.827 38.000 0.031 0.000 1.058 190 I HN 0.339 nan 8.210 nan 0.000 0.410 191 M N 0.091 119.736 119.600 0.074 0.000 2.144 191 M HA -0.300 4.146 4.480 -0.057 0.000 0.260 191 M C 2.479 178.791 176.300 0.019 0.000 1.067 191 M CA 2.020 57.345 55.300 0.042 0.000 1.095 191 M CB -0.776 31.865 32.600 0.069 0.000 1.365 191 M HN 0.255 nan 8.290 nan 0.000 0.406 192 Y N 1.019 121.309 120.300 -0.016 0.000 2.092 192 Y HA -0.176 4.340 4.550 -0.057 0.000 0.282 192 Y C 2.169 177.988 175.900 -0.135 0.000 1.126 192 Y CA 1.980 59.995 58.100 -0.142 0.000 1.111 192 Y CB -0.623 37.794 38.460 -0.071 0.000 0.987 192 Y HN 0.173 nan 8.280 nan 0.000 0.489 193 L N -0.031 121.259 121.223 0.113 0.000 2.189 193 L HA -0.273 4.033 4.340 -0.057 0.000 0.214 193 L C 2.596 179.399 176.870 -0.112 0.000 1.097 193 L CA 1.196 56.051 54.840 0.025 0.000 0.764 193 L CB -0.911 41.251 42.059 0.173 0.000 0.900 193 L HN 0.456 nan 8.230 nan 0.000 0.436 194 A N -0.366 122.385 122.820 -0.115 0.000 1.929 194 A HA -0.169 4.117 4.320 -0.057 0.000 0.216 194 A C 2.192 179.663 177.584 -0.189 0.000 1.176 194 A CA 1.186 53.141 52.037 -0.138 0.000 0.628 194 A CB -0.185 18.755 19.000 -0.100 0.000 0.816 194 A HN 0.153 nan 8.150 nan 0.000 0.444 195 K N -0.599 119.646 120.400 -0.259 0.000 2.486 195 K HA 0.023 4.309 4.320 -0.057 0.000 0.194 195 K C 1.254 177.650 176.600 -0.341 0.000 1.033 195 K CA 1.115 57.226 56.287 -0.292 0.000 1.004 195 K CB 0.208 32.506 32.500 -0.338 0.000 0.798 195 K HN 0.517 nan 8.250 nan 0.000 0.495 196 V N -5.454 114.224 119.914 -0.394 0.000 3.451 196 V HA 0.482 4.567 4.120 -0.057 0.000 0.288 196 V C 0.682 176.623 176.094 -0.256 0.000 1.502 196 V CA 0.271 62.360 62.300 -0.352 0.000 1.026 196 V CB 0.970 32.495 31.823 -0.497 0.000 0.840 196 V HN -0.047 nan 8.190 nan 0.000 0.437 197 A N 0.777 123.466 122.820 -0.219 0.000 2.610 197 A HA 0.516 4.802 4.320 -0.057 0.000 0.291 197 A C 0.721 178.244 177.584 -0.101 0.000 1.116 197 A CA 0.379 52.347 52.037 -0.116 0.000 0.963 197 A CB -0.887 18.120 19.000 0.012 0.000 1.220 197 A HN 0.987 nan 8.150 nan 0.000 0.530 198 C N -0.199 119.028 119.300 -0.121 0.000 2.593 198 C HA 0.785 5.211 4.460 -0.057 0.000 0.409 198 C C 1.036 175.980 174.990 -0.077 0.000 1.304 198 C CA -0.565 58.386 59.018 -0.112 0.000 2.007 198 C CB -0.218 27.454 27.740 -0.114 0.000 2.614 198 C HN 0.779 nan 8.230 nan 0.000 0.585 213 G N -0.390 108.397 108.800 -0.022 0.000 3.058 213 G HA2 0.757 4.683 3.960 -0.057 0.000 0.282 213 G HA3 0.757 4.683 3.960 -0.057 0.000 0.282 213 G C 0.131 175.008 174.900 -0.038 0.000 1.248 213 G CA 0.428 45.509 45.100 -0.031 0.000 0.822 213 G HN 1.515 nan 8.290 nan 0.000 0.579 214 S N -0.509 115.163 115.700 -0.046 0.000 2.632 214 S HA 0.360 4.795 4.470 -0.057 0.000 0.271 214 S C 1.381 175.943 174.600 -0.062 0.000 1.260 214 S CA -0.451 57.717 58.200 -0.053 0.000 1.010 214 S CB 1.633 64.799 63.200 -0.057 0.000 0.965 214 S HN 0.792 nan 8.310 nan 0.000 0.534 215 L N 1.385 122.566 121.223 -0.070 0.000 1.991 215 L HA -0.191 4.115 4.340 -0.057 0.000 0.221 215 L C 2.243 179.061 176.870 -0.088 0.000 1.079 215 L CA 2.205 56.996 54.840 -0.081 0.000 0.778 215 L CB -1.602 40.401 42.059 -0.093 0.000 0.893 215 L HN 0.855 nan 8.230 nan 0.000 0.437 216 E N -0.231 119.912 120.200 -0.095 0.000 2.086 216 E HA -0.258 4.058 4.350 -0.057 0.000 0.200 216 E C 2.108 178.659 176.600 -0.082 0.000 1.012 216 E CA 1.706 58.047 56.400 -0.098 0.000 0.812 216 E CB -0.452 29.188 29.700 -0.101 0.000 0.743 216 E HN 0.561 nan 8.360 nan 0.000 0.453 217 D N -0.065 120.291 120.400 -0.072 0.000 2.149 217 D HA -0.152 4.454 4.640 -0.057 0.000 0.198 217 D C 1.900 178.161 176.300 -0.065 0.000 0.990 217 D CA 0.974 54.936 54.000 -0.063 0.000 0.839 217 D CB 0.017 40.784 40.800 -0.055 0.000 0.948 217 D HN 0.368 nan 8.370 nan 0.000 0.460 218 Q N -0.017 119.743 119.800 -0.067 0.000 2.083 218 Q HA -0.061 4.245 4.340 -0.057 0.000 0.198 218 Q C 2.565 178.516 176.000 -0.082 0.000 0.969 218 Q CA 0.530 56.291 55.803 -0.070 0.000 0.838 218 Q CB 0.152 28.852 28.738 -0.063 0.000 0.900 218 Q HN 0.353 nan 8.270 nan 0.000 0.436 219 I N 1.510 122.030 120.570 -0.082 0.000 2.052 219 I HA -0.334 3.802 4.170 -0.057 0.000 0.235 219 I C 2.453 178.525 176.117 -0.075 0.000 1.046 219 I CA 1.404 62.654 61.300 -0.084 0.000 1.308 219 I CB -0.447 37.501 38.000 -0.086 0.000 1.031 219 I HN 0.193 nan 8.210 nan 0.000 0.395 220 I N 0.152 120.683 120.570 -0.066 0.000 2.236 220 I HA -0.336 3.799 4.170 -0.057 0.000 0.249 220 I C 2.328 178.406 176.117 -0.065 0.000 1.102 220 I CA 1.536 62.803 61.300 -0.056 0.000 1.365 220 I CB -0.599 37.370 38.000 -0.052 0.000 1.051 220 I HN 0.400 nan 8.210 nan 0.000 0.420 221 Q N 0.513 120.265 119.800 -0.080 0.000 2.472 221 Q HA 0.075 4.381 4.340 -0.057 0.000 0.208 221 Q C 1.925 177.839 176.000 -0.143 0.000 0.958 221 Q CA 0.900 56.641 55.803 -0.103 0.000 0.932 221 Q CB -0.037 28.639 28.738 -0.103 0.000 1.007 221 Q HN 0.493 nan 8.270 nan 0.000 0.508 222 A N -0.268 122.475 122.820 -0.128 0.000 2.072 222 A HA -0.067 4.219 4.320 -0.057 0.000 0.216 222 A C 1.536 179.045 177.584 -0.125 0.000 1.156 222 A CA 0.798 52.741 52.037 -0.157 0.000 0.701 222 A CB -0.148 18.773 19.000 -0.131 0.000 0.816 222 A HN 0.322 nan 8.150 nan 0.000 0.458 223 N N 0.602 119.260 118.700 -0.071 0.000 2.106 223 N HA -0.081 4.625 4.740 -0.057 0.000 0.188 223 N C -0.903 174.596 175.510 -0.017 0.000 1.029 223 N CA 1.487 54.529 53.050 -0.013 0.000 0.848 223 N CB -1.754 36.734 38.487 0.002 0.000 1.007 223 N HN 0.274 nan 8.380 nan 0.000 0.423 224 P HA -0.126 nan 4.420 nan 0.000 0.216 224 P C 1.898 179.158 177.300 -0.067 0.000 1.150 224 P CA 1.114 64.180 63.100 -0.055 0.000 0.843 224 P CB -0.062 31.592 31.700 -0.076 0.000 0.787 225 V N -3.724 116.084 119.914 -0.177 0.000 2.446 225 V HA -0.100 3.986 4.120 -0.057 0.000 0.244 225 V C 2.171 178.243 176.094 -0.037 0.000 1.039 225 V CA 1.271 63.443 62.300 -0.212 0.000 1.045 225 V CB -1.784 29.628 31.823 -0.683 0.000 0.681 225 V HN -0.038 nan 8.190 nan 0.000 0.459 226 L N 0.237 121.399 121.223 -0.102 0.000 2.141 226 L HA -0.067 4.238 4.340 -0.057 0.000 0.209 226 L C 2.830 179.786 176.870 0.143 0.000 1.094 226 L CA 1.954 56.737 54.840 -0.096 0.000 0.763 226 L CB -0.682 41.320 42.059 -0.095 0.000 0.908 226 L HN 0.365 nan 8.230 nan 0.000 0.437 227 E N 0.002 120.327 120.200 0.207 0.000 2.208 227 E HA -0.138 4.178 4.350 -0.057 0.000 0.193 227 E C 2.312 179.110 176.600 0.330 0.000 0.988 227 E CA 0.854 57.444 56.400 0.318 0.000 0.828 227 E CB -0.042 29.787 29.700 0.214 0.000 0.763 227 E HN 0.499 nan 8.360 nan 0.000 0.478 228 A N 0.294 123.239 122.820 0.209 0.000 1.930 228 A HA -0.149 4.137 4.320 -0.057 0.000 0.217 228 A C 1.567 179.179 177.584 0.047 0.000 1.175 228 A CA 1.094 53.211 52.037 0.133 0.000 0.627 228 A CB -0.475 18.537 19.000 0.020 0.000 0.815 228 A HN 0.255 nan 8.150 nan 0.000 0.443 229 Y N -0.932 119.435 120.300 0.111 0.000 2.517 229 Y HA 0.252 4.765 4.550 -0.061 0.000 0.281 229 Y C 2.032 177.973 175.900 0.069 0.000 1.125 229 Y CA 0.690 58.830 58.100 0.066 0.000 1.283 229 Y CB 0.338 38.768 38.460 -0.050 0.000 1.042 229 Y HN 0.348 nan 8.280 nan 0.000 0.547 230 G N -0.775 108.228 108.800 0.337 0.000 4.250 230 G HA2 0.227 4.153 3.960 -0.057 0.000 0.295 230 G HA3 0.227 4.153 3.960 -0.057 0.000 0.295 230 G C -0.671 174.640 174.900 0.685 0.000 1.081 230 G CA -0.183 45.070 45.100 0.255 0.000 0.854 230 G HN 0.017 nan 8.290 nan 0.000 0.524 231 N N -0.210 118.870 118.700 0.633 0.000 2.455 231 N HA 0.870 5.576 4.740 -0.057 0.000 0.278 231 N C -0.725 174.786 175.510 0.003 0.000 1.291 231 N CA -0.037 53.268 53.050 0.424 0.000 0.780 231 N CB 2.352 41.152 38.487 0.522 0.000 1.520 231 N HN 0.329 nan 8.380 nan 0.000 0.486 232 A N -0.111 122.547 122.820 -0.269 0.000 2.583 232 A HA 0.421 4.707 4.320 -0.057 0.000 0.292 232 A C -1.412 175.974 177.584 -0.329 0.000 1.045 232 A CA -0.740 50.942 52.037 -0.591 0.000 0.672 232 A CB 1.101 19.787 19.000 -0.524 0.000 1.283 232 A HN 0.415 nan 8.150 nan 0.000 0.419 233 K N 0.880 121.092 120.400 -0.313 0.000 2.350 233 K HA 0.510 4.796 4.320 -0.057 0.000 0.279 233 K C -0.603 175.903 176.600 -0.157 0.000 1.027 233 K CA 0.568 56.766 56.287 -0.149 0.000 0.969 233 K CB 0.587 32.998 32.500 -0.148 0.000 0.954 233 K HN 0.732 nan 8.250 nan 0.000 0.474 234 T N 0.869 115.366 114.554 -0.095 0.000 2.865 234 T HA 0.152 4.467 4.350 -0.057 0.000 0.294 234 T C 1.132 175.798 174.700 -0.055 0.000 1.119 234 T CA -0.389 61.656 62.100 -0.090 0.000 1.007 234 T CB 1.454 70.280 68.868 -0.071 0.000 1.225 234 T HN 0.703 nan 8.240 nan 0.000 0.515 235 T N 0.276 114.799 114.554 -0.051 0.000 2.746 235 T HA -0.082 4.234 4.350 -0.057 0.000 0.267 235 T C 1.936 176.632 174.700 -0.007 0.000 1.039 235 T CA 0.709 62.790 62.100 -0.031 0.000 1.142 235 T CB -0.052 68.799 68.868 -0.028 0.000 0.866 235 T HN 0.199 nan 8.240 nan 0.000 0.444 236 R N 2.185 122.688 120.500 0.006 0.000 2.062 236 R HA 0.240 4.545 4.340 -0.057 0.000 0.231 236 R C 0.874 177.205 176.300 0.052 0.000 1.136 236 R CA 0.794 56.915 56.100 0.034 0.000 0.948 236 R CB -1.002 29.324 30.300 0.044 0.000 0.845 236 R HN 0.590 nan 8.270 nan 0.000 0.430 237 N N -0.006 118.716 118.700 0.037 0.000 2.354 237 N HA 0.149 4.855 4.740 -0.057 0.000 0.287 237 N C -0.257 175.278 175.510 0.041 0.000 1.016 237 N CA -0.220 52.863 53.050 0.054 0.000 0.871 237 N CB 0.945 39.461 38.487 0.049 0.000 1.299 237 N HN 0.101 nan 8.380 nan 0.000 0.482 238 N N 1.500 120.237 118.700 0.061 0.000 2.381 238 N HA -0.118 4.588 4.740 -0.057 0.000 0.182 238 N C 0.025 175.607 175.510 0.119 0.000 1.025 238 N CA 0.595 53.680 53.050 0.058 0.000 0.888 238 N CB 0.096 38.618 38.487 0.058 0.000 0.965 238 N HN 0.520 nan 8.380 nan 0.000 0.438 239 N N 0.493 119.271 118.700 0.130 0.000 2.679 239 N HA 0.046 4.752 4.740 -0.057 0.000 0.302 239 N C -1.305 174.297 175.510 0.154 0.000 1.941 239 N CA -0.113 53.071 53.050 0.224 0.000 0.875 239 N CB 0.517 39.097 38.487 0.154 0.000 1.278 239 N HN -0.124 nan 8.380 nan 0.000 0.490 240 S N 0.546 116.301 115.700 0.092 0.000 2.516 240 S HA 0.114 4.550 4.470 -0.057 0.000 0.282 240 S C 0.083 174.740 174.600 0.095 0.000 1.286 240 S CA -0.141 58.093 58.200 0.057 0.000 1.066 240 S CB 0.375 63.580 63.200 0.008 0.000 0.884 240 S HN 0.366 nan 8.310 nan 0.000 0.491 241 S N 5.565 121.301 115.700 0.060 0.000 2.481 241 S HA 0.239 4.675 4.470 -0.057 0.000 0.276 241 S C 0.742 175.373 174.600 0.052 0.000 1.247 241 S CA -0.599 57.623 58.200 0.037 0.000 1.053 241 S CB 0.473 63.562 63.200 -0.184 0.000 0.925 241 S HN 0.629 nan 8.310 nan 0.000 0.491 242 R N 2.150 122.815 120.500 0.276 0.000 2.609 242 R HA 0.250 4.555 4.340 -0.057 0.000 0.326 242 R C -0.787 175.715 176.300 0.337 0.000 1.090 242 R CA 0.019 56.281 56.100 0.270 0.000 1.072 242 R CB -0.526 29.974 30.300 0.333 0.000 1.330 242 R HN 0.675 nan 8.270 nan 0.000 0.572 243 F N -3.483 116.506 119.950 0.065 0.000 2.693 243 F HA 0.654 5.187 4.527 0.010 0.000 0.309 243 F C -0.272 175.611 175.800 0.139 0.000 1.129 243 F CA -1.907 56.127 58.000 0.057 0.000 0.948 243 F CB 0.443 39.431 39.000 -0.020 0.000 1.315 243 F HN -0.118 nan 8.300 nan 0.000 0.447 244 G N 1.267 110.174 108.800 0.179 0.000 2.377 244 G HA2 0.517 4.443 3.960 -0.057 0.000 0.299 244 G HA3 0.517 4.443 3.960 -0.057 0.000 0.299 244 G C -1.589 173.499 174.900 0.313 0.000 1.150 244 G CA -0.837 44.380 45.100 0.195 0.000 0.847 244 G HN 0.804 nan 8.290 nan 0.000 0.501 245 K N 1.500 122.004 120.400 0.173 0.000 2.463 245 K HA 0.422 4.707 4.320 -0.057 0.000 0.255 245 K C -1.915 174.884 176.600 0.332 0.000 0.942 245 K CA -0.789 55.632 56.287 0.224 0.000 0.814 245 K CB 1.497 34.040 32.500 0.072 0.000 1.122 245 K HN 0.303 nan 8.250 nan 0.000 0.425 246 F N 6.879 126.942 119.950 0.188 0.000 2.445 246 F HA 0.446 4.931 4.527 -0.070 0.000 0.348 246 F C -1.335 174.486 175.800 0.036 0.000 1.125 246 F CA -1.497 56.582 58.000 0.132 0.000 0.983 246 F CB 0.627 39.765 39.000 0.230 0.000 1.198 246 F HN 0.447 nan 8.300 nan 0.000 0.436 247 I N 7.383 127.806 120.570 -0.246 0.000 2.389 247 I HA 0.512 4.648 4.170 -0.057 0.000 0.288 247 I C -0.965 174.825 176.117 -0.544 0.000 0.999 247 I CA -0.605 60.460 61.300 -0.392 0.000 1.129 247 I CB 0.799 38.709 38.000 -0.151 0.000 1.288 247 I HN 0.605 nan 8.210 nan 0.000 0.444 248 R N 7.701 127.777 120.500 -0.707 0.000 2.368 248 R HA 0.585 4.890 4.340 -0.057 0.000 0.302 248 R C -0.865 175.172 176.300 -0.438 0.000 1.002 248 R CA -0.698 55.013 56.100 -0.649 0.000 0.929 248 R CB 1.796 31.477 30.300 -1.033 0.000 1.073 248 R HN 0.619 nan 8.270 nan 0.000 0.464 249 I N 4.568 124.997 120.570 -0.235 0.000 2.405 249 I HA 0.200 4.336 4.170 -0.057 0.000 0.280 249 I C 0.148 176.246 176.117 -0.032 0.000 1.027 249 I CA -0.628 60.597 61.300 -0.124 0.000 1.161 249 I CB 0.854 38.876 38.000 0.035 0.000 1.300 249 I HN 0.460 nan 8.210 nan 0.000 0.463 250 H N 5.912 125.002 119.070 0.033 0.000 2.707 250 H HA 0.323 4.846 4.556 -0.054 0.000 0.359 250 H C -0.973 174.308 175.328 -0.078 0.000 1.113 250 H CA 0.426 56.557 56.048 0.139 0.000 1.422 250 H CB 1.135 30.918 29.762 0.036 0.000 1.443 250 H HN 0.275 nan 8.280 nan 0.000 0.591 251 F N -0.477 119.614 119.950 0.236 0.000 2.551 251 F HA 0.403 4.894 4.527 -0.061 0.000 0.316 251 F C 0.918 176.796 175.800 0.131 0.000 1.089 251 F CA -0.671 57.432 58.000 0.173 0.000 0.915 251 F CB 1.802 40.930 39.000 0.213 0.000 1.186 251 F HN 0.567 nan 8.300 nan 0.000 0.456 252 G N 1.177 110.110 108.800 0.223 0.000 2.537 252 G HA2 0.435 4.361 3.960 -0.057 0.000 0.297 252 G HA3 0.435 4.361 3.960 -0.057 0.000 0.297 252 G C -2.192 172.794 174.900 0.143 0.000 1.310 252 G CA -1.574 43.608 45.100 0.136 0.000 1.027 252 G HN 0.413 nan 8.290 nan 0.000 0.505 253 P HA -0.007 nan 4.420 nan 0.000 0.234 253 P C 1.285 178.631 177.300 0.076 0.000 1.162 253 P CA 1.540 64.681 63.100 0.069 0.000 0.759 253 P CB 0.188 31.910 31.700 0.037 0.000 0.813 254 T N -6.591 108.020 114.554 0.096 0.000 3.132 254 T HA 0.426 4.742 4.350 -0.057 0.000 0.274 254 T C 1.237 176.028 174.700 0.151 0.000 1.011 254 T CA 0.161 62.318 62.100 0.095 0.000 0.899 254 T CB -0.510 68.400 68.868 0.070 0.000 1.089 254 T HN 0.155 nan 8.240 nan 0.000 0.543 255 G N 1.959 110.887 108.800 0.213 0.000 2.221 255 G HA2 -0.204 3.722 3.960 -0.057 0.000 0.265 255 G HA3 -0.204 3.722 3.960 -0.057 0.000 0.265 255 G C -0.189 175.014 174.900 0.506 0.000 1.041 255 G CA -0.022 45.297 45.100 0.365 0.000 0.807 255 G HN 0.607 nan 8.290 nan 0.000 0.502 256 K N -0.564 120.033 120.400 0.329 0.000 2.281 256 K HA 0.542 4.828 4.320 -0.057 0.000 0.242 256 K C 0.696 177.259 176.600 -0.062 0.000 0.971 256 K CA -1.212 55.173 56.287 0.164 0.000 0.834 256 K CB 1.839 34.375 32.500 0.060 0.000 1.181 256 K HN 0.163 nan 8.250 nan 0.000 0.435 257 I N 1.842 122.220 120.570 -0.319 0.000 2.662 257 I HA -0.115 4.021 4.170 -0.057 0.000 0.285 257 I C 0.773 176.729 176.117 -0.268 0.000 1.161 257 I CA 0.584 61.553 61.300 -0.551 0.000 1.415 257 I CB 0.460 38.175 38.000 -0.475 0.000 1.385 257 I HN 0.623 nan 8.210 nan 0.000 0.552 258 A N 5.513 128.201 122.820 -0.220 0.000 2.676 258 A HA 0.713 4.998 4.320 -0.057 0.000 0.297 258 A C 0.444 177.978 177.584 -0.082 0.000 1.132 258 A CA 0.223 52.198 52.037 -0.103 0.000 0.972 258 A CB -0.045 18.930 19.000 -0.041 0.000 1.197 258 A HN 0.955 nan 8.150 nan 0.000 0.524 259 G N -1.621 107.122 108.800 -0.095 0.000 2.361 259 G HA2 0.637 4.563 3.960 -0.057 0.000 0.331 259 G HA3 0.637 4.563 3.960 -0.057 0.000 0.331 259 G C -0.793 174.115 174.900 0.014 0.000 1.324 259 G CA -0.024 45.044 45.100 -0.055 0.000 0.984 259 G HN 2.039 nan 8.290 nan 0.000 0.586 260 A N -0.095 122.757 122.820 0.053 0.000 2.586 260 A HA 0.714 4.999 4.320 -0.057 0.000 0.298 260 A C -1.493 176.070 177.584 -0.034 0.000 1.013 260 A CA 0.445 52.504 52.037 0.037 0.000 0.707 260 A CB 1.289 20.241 19.000 -0.079 0.000 1.276 260 A HN 2.243 nan 8.150 nan 0.000 0.414 261 D N 0.102 120.446 120.400 -0.092 0.000 2.581 261 D HA 0.769 5.375 4.640 -0.057 0.000 0.232 261 D C -0.737 175.431 176.300 -0.219 0.000 1.143 261 D CA -0.428 53.486 54.000 -0.144 0.000 0.881 261 D CB 1.121 41.849 40.800 -0.119 0.000 1.500 261 D HN 0.534 nan 8.370 nan 0.000 0.458 262 I N -0.056 120.399 120.570 -0.191 0.000 2.608 262 I HA 0.383 4.519 4.170 -0.057 0.000 0.295 262 I C -0.440 175.576 176.117 -0.168 0.000 1.049 262 I CA -0.885 60.307 61.300 -0.181 0.000 1.063 262 I CB 2.061 39.982 38.000 -0.132 0.000 1.248 262 I HN 0.260 nan 8.210 nan 0.000 0.424 263 E N 3.345 123.456 120.200 -0.149 0.000 2.293 263 E HA 0.512 4.827 4.350 -0.057 0.000 0.270 263 E C -1.178 175.240 176.600 -0.303 0.000 0.879 263 E CA -0.389 55.879 56.400 -0.220 0.000 0.756 263 E CB 2.850 32.480 29.700 -0.117 0.000 1.208 263 E HN 0.710 nan 8.360 nan 0.000 0.428 264 T N -0.568 113.723 114.554 -0.440 0.000 2.916 264 T HA 0.742 5.058 4.350 -0.057 0.000 0.292 264 T C -0.879 173.504 174.700 -0.529 0.000 1.055 264 T CA -0.680 61.300 62.100 -0.201 0.000 1.009 264 T CB 0.896 69.941 68.868 0.295 0.000 1.118 264 T HN 0.317 nan 8.240 nan 0.000 0.497 265 Y N 0.709 121.160 120.300 0.251 0.000 2.457 265 Y HA 0.555 5.065 4.550 -0.067 0.000 0.343 265 Y C -0.048 175.962 175.900 0.183 0.000 0.994 265 Y CA -1.943 56.265 58.100 0.181 0.000 1.031 265 Y CB 1.462 39.988 38.460 0.110 0.000 1.246 265 Y HN 0.815 nan 8.280 nan 0.000 0.449 266 L N 2.665 124.077 121.223 0.316 0.000 3.798 266 L HA -0.250 4.056 4.340 -0.057 0.000 0.582 266 L C -0.539 176.399 176.870 0.114 0.000 1.096 266 L CA 0.228 55.167 54.840 0.164 0.000 0.892 266 L CB -1.146 40.960 42.059 0.079 0.000 1.181 266 L HN 0.522 nan 8.230 nan 0.000 0.772 267 L N 1.814 123.066 121.223 0.047 0.000 2.380 267 L HA 0.255 4.561 4.340 -0.057 0.000 0.273 267 L C 1.064 177.947 176.870 0.021 0.000 1.138 267 L CA 0.259 55.072 54.840 -0.044 0.000 0.832 267 L CB 0.968 42.776 42.059 -0.419 0.000 1.124 267 L HN 0.316 nan 8.230 nan 0.000 0.454 268 E N 3.818 124.076 120.200 0.098 0.000 1.896 268 E HA -0.057 4.259 4.350 -0.057 0.000 0.276 268 E C 0.593 177.260 176.600 0.112 0.000 1.171 268 E CA 0.125 56.587 56.400 0.103 0.000 1.118 268 E CB 0.179 29.936 29.700 0.095 0.000 1.077 268 E HN 0.672 nan 8.360 nan 0.000 0.452 269 K N 0.498 120.938 120.400 0.066 0.000 2.127 269 K HA -0.221 4.065 4.320 -0.057 0.000 0.208 269 K C 2.160 178.778 176.600 0.030 0.000 1.047 269 K CA 1.715 58.034 56.287 0.053 0.000 0.927 269 K CB -0.091 32.443 32.500 0.056 0.000 0.716 269 K HN 0.379 nan 8.250 nan 0.000 0.450 270 S N 0.861 116.579 115.700 0.031 0.000 2.419 270 S HA -0.190 4.246 4.470 -0.057 0.000 0.233 270 S C 1.982 176.562 174.600 -0.033 0.000 1.016 270 S CA 1.120 59.330 58.200 0.016 0.000 0.974 270 S CB -0.191 63.042 63.200 0.055 0.000 0.786 270 S HN 0.287 nan 8.310 nan 0.000 0.492 271 R N 0.615 121.066 120.500 -0.082 0.000 2.148 271 R HA 0.014 4.320 4.340 -0.057 0.000 0.227 271 R C 1.959 178.134 176.300 -0.208 0.000 1.103 271 R CA 1.081 57.045 56.100 -0.226 0.000 0.983 271 R CB -0.616 29.395 30.300 -0.481 0.000 0.874 271 R HN 0.363 nan 8.270 nan 0.000 0.451 272 V N 0.283 120.122 119.914 -0.126 0.000 2.250 272 V HA -0.329 3.757 4.120 -0.057 0.000 0.250 272 V C 2.381 178.235 176.094 -0.400 0.000 1.060 272 V CA 2.521 64.699 62.300 -0.203 0.000 1.030 272 V CB -0.549 31.152 31.823 -0.203 0.000 0.643 272 V HN 0.734 nan 8.190 nan 0.000 0.445 273 T N -4.114 110.171 114.554 -0.448 0.000 3.037 273 T HA 0.052 4.368 4.350 -0.057 0.000 0.252 273 T C 0.208 174.739 174.700 -0.282 0.000 1.073 273 T CA 0.169 61.825 62.100 -0.740 0.000 1.091 273 T CB 0.064 68.456 68.868 -0.792 0.000 0.935 273 T HN 0.344 nan 8.240 nan 0.000 0.488 274 Y N 1.959 122.096 120.300 -0.272 0.000 2.499 274 Y HA 0.634 5.151 4.550 -0.055 0.000 0.347 274 Y C -1.764 174.050 175.900 -0.144 0.000 0.987 274 Y CA -1.792 56.208 58.100 -0.167 0.000 1.044 274 Y CB 1.978 40.361 38.460 -0.128 0.000 1.245 274 Y HN 0.208 nan 8.280 nan 0.000 0.461 275 Q N 3.880 123.230 119.800 -0.751 0.000 2.406 275 Q HA 0.324 4.630 4.340 -0.057 0.000 0.244 275 Q C -1.307 174.243 176.000 -0.751 0.000 0.884 275 Q CA -0.810 54.543 55.803 -0.750 0.000 0.813 275 Q CB 1.974 30.512 28.738 -0.332 0.000 1.368 275 Q HN 0.647 nan 8.270 nan 0.000 0.439 276 Q N 0.714 120.002 119.800 -0.854 0.000 2.450 276 Q HA 0.100 4.406 4.340 -0.057 0.000 0.294 276 Q C 0.286 176.170 176.000 -0.193 0.000 1.129 276 Q CA 0.258 55.834 55.803 -0.379 0.000 0.970 276 Q CB 0.344 28.933 28.738 -0.249 0.000 1.294 276 Q HN 0.577 nan 8.270 nan 0.000 0.453 277 S N 0.720 116.372 115.700 -0.080 0.000 2.560 277 S HA 0.194 4.630 4.470 -0.057 0.000 0.276 277 S C 0.685 175.242 174.600 -0.072 0.000 1.350 277 S CA 0.492 58.660 58.200 -0.053 0.000 1.024 277 S CB -0.056 63.133 63.200 -0.019 0.000 0.864 277 S HN 1.089 nan 8.310 nan 0.000 0.536 278 A N 1.551 124.335 122.820 -0.059 0.000 2.945 278 A HA -0.173 4.113 4.320 -0.057 0.000 0.263 278 A C 0.227 177.755 177.584 -0.092 0.000 1.293 278 A CA 1.752 53.752 52.037 -0.063 0.000 0.944 278 A CB -2.213 16.757 19.000 -0.050 0.000 1.093 278 A HN 0.817 nan 8.150 nan 0.000 0.786 279 E N -1.313 118.814 120.200 -0.123 0.000 2.336 279 E HA 0.658 4.974 4.350 -0.057 0.000 0.267 279 E C -0.008 176.484 176.600 -0.180 0.000 0.906 279 E CA -1.014 55.287 56.400 -0.166 0.000 0.781 279 E CB 1.570 31.145 29.700 -0.208 0.000 1.261 279 E HN 0.481 nan 8.360 nan 0.000 0.436 280 R N 0.790 121.151 120.500 -0.233 0.000 2.923 280 R HA 0.367 4.673 4.340 -0.057 0.000 0.252 280 R C 0.092 176.262 176.300 -0.216 0.000 1.130 280 R CA -0.874 55.073 56.100 -0.256 0.000 1.043 280 R CB 1.065 31.038 30.300 -0.544 0.000 1.205 280 R HN 0.401 nan 8.270 nan 0.000 0.495 281 N N -0.013 118.711 118.700 0.041 0.000 2.418 281 N HA 0.077 4.783 4.740 -0.057 0.000 0.283 281 N C -0.666 174.885 175.510 0.069 0.000 1.267 281 N CA -0.120 52.954 53.050 0.040 0.000 0.975 281 N CB 0.228 38.839 38.487 0.207 0.000 1.167 281 N HN 0.216 nan 8.380 nan 0.000 0.581 282 Y N 1.208 121.680 120.300 0.285 0.000 2.757 282 Y HA -0.089 4.422 4.550 -0.065 0.000 0.344 282 Y C 2.148 178.147 175.900 0.165 0.000 1.263 282 Y CA 0.493 58.670 58.100 0.130 0.000 1.493 282 Y CB 0.191 38.750 38.460 0.165 0.000 1.342 282 Y HN 0.511 nan 8.280 nan 0.000 0.627 283 H N 2.177 121.411 119.070 0.273 0.000 2.353 283 H HA -0.187 4.332 4.556 -0.062 0.000 0.298 283 H C 2.026 177.399 175.328 0.074 0.000 1.103 283 H CA 2.308 58.444 56.048 0.147 0.000 1.293 283 H CB -0.343 29.459 29.762 0.066 0.000 1.372 283 H HN 0.730 nan 8.280 nan 0.000 0.501 284 I N -0.196 120.322 120.570 -0.086 0.000 2.053 284 I HA -0.330 3.806 4.170 -0.057 0.000 0.236 284 I C 2.188 178.085 176.117 -0.367 0.000 1.038 284 I CA 1.799 62.832 61.300 -0.444 0.000 1.304 284 I CB -1.269 36.148 38.000 -0.971 0.000 1.023 284 I HN -0.086 nan 8.210 nan 0.000 0.395 285 F N 0.621 120.473 119.950 -0.164 0.000 2.127 285 F HA -0.286 4.206 4.527 -0.058 0.000 0.299 285 F C 2.412 177.915 175.800 -0.495 0.000 1.068 285 F CA 1.830 59.621 58.000 -0.348 0.000 1.263 285 F CB -1.463 37.312 39.000 -0.376 0.000 1.016 285 F HN 0.103 nan 8.300 nan 0.000 0.491 286 Y N -1.144 119.159 120.300 0.005 0.000 2.420 286 Y HA -0.046 4.471 4.550 -0.056 0.000 0.292 286 Y C 2.378 178.192 175.900 -0.145 0.000 1.119 286 Y CA 0.511 58.588 58.100 -0.038 0.000 1.229 286 Y CB -0.952 37.524 38.460 0.027 0.000 1.026 286 Y HN 0.110 nan 8.280 nan 0.000 0.554 287 Q N 0.301 120.023 119.800 -0.130 0.000 2.016 287 Q HA -0.144 4.161 4.340 -0.057 0.000 0.200 287 Q C 2.180 177.715 176.000 -0.775 0.000 0.978 287 Q CA 1.630 57.219 55.803 -0.356 0.000 0.833 287 Q CB -0.300 28.172 28.738 -0.443 0.000 0.895 287 Q HN 0.481 nan 8.270 nan 0.000 0.427 288 I N 0.055 120.049 120.570 -0.960 0.000 2.502 288 I HA -0.291 3.845 4.170 -0.057 0.000 0.258 288 I C 0.988 176.866 176.117 -0.399 0.000 1.172 288 I CA 0.554 61.323 61.300 -0.885 0.000 1.430 288 I CB -0.021 37.603 38.000 -0.627 0.000 1.086 288 I HN 0.301 nan 8.210 nan 0.000 0.440 289 C N 0.032 119.169 119.300 -0.270 0.000 2.548 289 C HA 0.224 4.650 4.460 -0.057 0.000 0.297 289 C C 2.065 177.043 174.990 -0.021 0.000 1.422 289 C CA -0.107 58.841 59.018 -0.117 0.000 1.785 289 C CB -1.523 26.145 27.740 -0.119 0.000 2.593 289 C HN 0.505 nan 8.230 nan 0.000 0.545 290 S N -0.375 115.326 115.700 0.001 0.000 2.514 290 S HA 0.132 4.568 4.470 -0.057 0.000 0.223 290 S C 0.700 175.363 174.600 0.105 0.000 1.046 290 S CA 0.332 58.573 58.200 0.068 0.000 0.914 290 S CB -0.155 63.097 63.200 0.087 0.000 0.807 290 S HN 0.422 nan 8.310 nan 0.000 0.497 291 N N 0.386 119.174 118.700 0.148 0.000 3.069 291 N HA -0.103 4.603 4.740 -0.057 0.000 0.246 291 N C 0.522 176.123 175.510 0.152 0.000 1.121 291 N CA 0.755 53.892 53.050 0.145 0.000 0.772 291 N CB -1.551 36.995 38.487 0.097 0.000 1.108 291 N HN 0.514 nan 8.380 nan 0.000 0.548 292 A N -0.450 122.511 122.820 0.236 0.000 1.968 292 A HA 0.285 4.571 4.320 -0.057 0.000 0.217 292 A C 0.853 178.460 177.584 0.038 0.000 1.169 292 A CA 1.081 53.208 52.037 0.151 0.000 0.638 292 A CB 0.184 19.321 19.000 0.228 0.000 0.812 292 A HN 0.329 nan 8.150 nan 0.000 0.446 293 I N -0.226 120.379 120.570 0.059 0.000 2.714 293 I HA 0.221 4.357 4.170 -0.057 0.000 0.276 293 I C -2.071 174.098 176.117 0.087 0.000 1.196 293 I CA -1.546 59.755 61.300 0.003 0.000 1.068 293 I CB 2.203 40.127 38.000 -0.128 0.000 1.291 293 I HN -0.037 nan 8.210 nan 0.000 0.530 294 P HA -0.233 nan 4.420 nan 0.000 0.216 294 P C 1.638 178.987 177.300 0.082 0.000 1.150 294 P CA 1.960 65.111 63.100 0.084 0.000 0.843 294 P CB 0.231 31.969 31.700 0.063 0.000 0.787 295 E N 0.353 120.591 120.200 0.063 0.000 2.147 295 E HA -0.211 4.105 4.350 -0.057 0.000 0.199 295 E C 2.076 178.725 176.600 0.083 0.000 1.005 295 E CA 1.728 58.163 56.400 0.059 0.000 0.810 295 E CB -1.739 27.984 29.700 0.037 0.000 0.736 295 E HN 0.288 nan 8.360 nan 0.000 0.460 296 L N 0.391 121.682 121.223 0.113 0.000 2.291 296 L HA -0.078 4.227 4.340 -0.057 0.000 0.214 296 L C 2.378 179.345 176.870 0.162 0.000 1.120 296 L CA 0.599 55.536 54.840 0.161 0.000 0.799 296 L CB -0.221 41.989 42.059 0.253 0.000 0.925 296 L HN 0.285 nan 8.230 nan 0.000 0.446 297 N N 0.461 119.248 118.700 0.144 0.000 2.060 297 N HA -0.253 4.453 4.740 -0.057 0.000 0.195 297 N C 1.353 176.943 175.510 0.133 0.000 1.028 297 N CA 1.726 54.855 53.050 0.132 0.000 0.861 297 N CB -0.239 38.316 38.487 0.112 0.000 1.029 297 N HN 0.403 nan 8.380 nan 0.000 0.428 298 D N 0.107 120.579 120.400 0.119 0.000 2.317 298 D HA -0.016 4.590 4.640 -0.057 0.000 0.211 298 D C 1.789 178.177 176.300 0.147 0.000 0.966 298 D CA 0.324 54.398 54.000 0.123 0.000 0.876 298 D CB 0.453 41.312 40.800 0.097 0.000 0.927 298 D HN 0.090 nan 8.370 nan 0.000 0.519 299 V N 0.760 120.755 119.914 0.135 0.000 2.548 299 V HA -0.139 3.947 4.120 -0.057 0.000 0.249 299 V C 2.264 178.437 176.094 0.131 0.000 1.055 299 V CA 1.095 63.469 62.300 0.123 0.000 1.065 299 V CB -0.265 31.622 31.823 0.107 0.000 0.681 299 V HN 0.162 nan 8.190 nan 0.000 0.462 300 M N -1.184 118.510 119.600 0.157 0.000 2.492 300 M HA 0.315 4.761 4.480 -0.057 0.000 0.255 300 M C 0.539 176.979 176.300 0.233 0.000 1.139 300 M CA 0.416 55.815 55.300 0.164 0.000 1.096 300 M CB 0.411 33.091 32.600 0.133 0.000 1.360 300 M HN 0.121 nan 8.290 nan 0.000 0.480 301 L N 0.877 122.237 121.223 0.229 0.000 3.754 301 L HA -0.131 4.175 4.340 -0.057 0.000 0.410 301 L C -0.272 176.799 176.870 0.335 0.000 1.230 301 L CA -0.388 54.603 54.840 0.253 0.000 0.901 301 L CB -2.086 40.124 42.059 0.251 0.000 1.982 301 L HN 0.319 nan 8.230 nan 0.000 0.822 302 V N -3.448 116.614 119.914 0.245 0.000 2.667 302 V HA 0.777 4.863 4.120 -0.057 0.000 0.308 302 V C 0.690 176.905 176.094 0.201 0.000 1.048 302 V CA -0.117 62.324 62.300 0.234 0.000 0.928 302 V CB 1.961 33.804 31.823 0.032 0.000 1.004 302 V HN 0.156 nan 8.190 nan 0.000 0.444 303 T N 6.512 121.225 114.554 0.265 0.000 2.744 303 T HA 0.422 4.738 4.350 -0.057 0.000 0.291 303 T C -2.349 172.456 174.700 0.175 0.000 0.957 303 T CA -1.054 61.156 62.100 0.183 0.000 1.002 303 T CB 1.157 70.117 68.868 0.153 0.000 0.919 303 T HN 0.796 nan 8.240 nan 0.000 0.468 304 P HA 0.132 nan 4.420 nan 0.000 0.233 304 P C -0.775 176.581 177.300 0.093 0.000 1.576 304 P CA 0.264 63.417 63.100 0.088 0.000 0.962 304 P CB -0.354 31.393 31.700 0.078 0.000 1.859 305 D N -0.429 120.054 120.400 0.139 0.000 2.575 305 D HA 0.170 4.776 4.640 -0.057 0.000 0.250 305 D C 1.134 177.552 176.300 0.197 0.000 1.279 305 D CA -0.424 53.655 54.000 0.132 0.000 0.925 305 D CB 1.345 42.204 40.800 0.100 0.000 1.261 305 D HN -0.147 nan 8.370 nan 0.000 0.567 306 S N 1.389 117.160 115.700 0.119 0.000 2.395 306 S HA 0.014 4.450 4.470 -0.057 0.000 0.225 306 S C 2.050 176.737 174.600 0.144 0.000 1.027 306 S CA 0.396 58.648 58.200 0.086 0.000 0.965 306 S CB -0.133 63.068 63.200 0.002 0.000 0.812 306 S HN 0.471 nan 8.310 nan 0.000 0.482 307 G N 0.664 109.530 108.800 0.110 0.000 3.028 307 G HA2 0.182 4.107 3.960 -0.057 0.000 0.205 307 G HA3 0.182 4.107 3.960 -0.057 0.000 0.205 307 G C 0.955 175.877 174.900 0.036 0.000 1.182 307 G CA 0.111 45.258 45.100 0.078 0.000 0.860 307 G HN 0.457 nan 8.290 nan 0.000 0.507 308 L N -1.384 119.861 121.223 0.036 0.000 2.470 308 L HA 0.412 4.718 4.340 -0.057 0.000 0.219 308 L C -0.093 176.567 176.870 -0.350 0.000 1.071 308 L CA -0.019 54.717 54.840 -0.174 0.000 0.850 308 L CB 0.423 42.313 42.059 -0.281 0.000 1.040 308 L HN 0.144 nan 8.230 nan 0.000 0.475 309 Y N -0.542 119.713 120.300 -0.075 0.000 2.353 309 Y HA 0.192 4.709 4.550 -0.056 0.000 0.340 309 Y C 1.695 177.552 175.900 -0.071 0.000 0.972 309 Y CA -0.436 57.600 58.100 -0.106 0.000 1.157 309 Y CB 1.056 39.414 38.460 -0.170 0.000 1.157 309 Y HN 0.039 nan 8.280 nan 0.000 0.495 310 S N 2.131 117.855 115.700 0.040 0.000 2.369 310 S HA -0.261 4.175 4.470 -0.057 0.000 0.225 310 S C 1.696 176.425 174.600 0.215 0.000 1.043 310 S CA 1.381 59.637 58.200 0.093 0.000 1.074 310 S CB -0.676 62.565 63.200 0.069 0.000 0.962 310 S HN 0.567 nan 8.310 nan 0.000 0.433 311 F N 2.474 122.404 119.950 -0.033 0.000 2.380 311 F HA 0.031 4.525 4.527 -0.055 0.000 0.299 311 F C 1.726 177.403 175.800 -0.205 0.000 1.064 311 F CA 0.334 58.264 58.000 -0.117 0.000 1.432 311 F CB -0.950 37.937 39.000 -0.188 0.000 1.089 311 F HN 0.495 nan 8.300 nan 0.000 0.562 312 I N -3.489 117.091 120.570 0.016 0.000 4.219 312 I HA 0.222 4.357 4.170 -0.057 0.000 0.329 312 I C 0.508 176.658 176.117 0.055 0.000 1.427 312 I CA -0.050 61.200 61.300 -0.084 0.000 1.151 312 I CB -0.397 37.342 38.000 -0.435 0.000 1.369 312 I HN 0.053 nan 8.210 nan 0.000 0.521 313 N N -0.394 118.355 118.700 0.083 0.000 2.197 313 N HA 0.169 4.874 4.740 -0.057 0.000 0.228 313 N C 0.999 176.558 175.510 0.081 0.000 1.212 313 N CA -0.320 52.792 53.050 0.103 0.000 0.883 313 N CB 0.268 38.805 38.487 0.085 0.000 1.107 313 N HN 0.309 nan 8.380 nan 0.000 0.519 314 Q N 1.242 121.086 119.800 0.074 0.000 1.975 314 Q HA -0.037 4.268 4.340 -0.057 0.000 0.205 314 Q C 1.661 177.680 176.000 0.032 0.000 0.990 314 Q CA 2.520 58.361 55.803 0.063 0.000 0.845 314 Q CB -0.141 28.640 28.738 0.071 0.000 0.913 314 Q HN 0.535 nan 8.270 nan 0.000 0.420 315 G N -0.910 107.889 108.800 -0.002 0.000 2.908 315 G HA2 0.031 3.957 3.960 -0.057 0.000 0.188 315 G HA3 0.031 3.957 3.960 -0.057 0.000 0.188 315 G C -0.153 174.744 174.900 -0.005 0.000 1.903 315 G CA -0.219 44.863 45.100 -0.030 0.000 0.883 315 G HN 0.415 nan 8.290 nan 0.000 0.515 316 C N -0.379 118.904 119.300 -0.029 0.000 2.403 316 C HA 0.661 5.087 4.460 -0.057 0.000 0.361 316 C C 1.670 176.678 174.990 0.031 0.000 1.274 316 C CA -0.475 58.528 59.018 -0.026 0.000 2.433 316 C CB 0.532 28.221 27.740 -0.084 0.000 2.323 316 C HN 0.468 nan 8.230 nan 0.000 0.614 317 L N 0.451 121.698 121.223 0.040 0.000 2.666 317 L HA 0.175 4.480 4.340 -0.057 0.000 0.184 317 L C 1.412 178.316 176.870 0.057 0.000 1.092 317 L CA 0.604 55.531 54.840 0.145 0.000 0.857 317 L CB -0.516 41.627 42.059 0.140 0.000 1.281 317 L HN 0.840 nan 8.230 nan 0.000 0.489 318 T N -1.295 113.269 114.554 0.017 0.000 2.884 318 T HA 0.512 4.828 4.350 -0.057 0.000 0.277 318 T C -0.413 174.257 174.700 -0.049 0.000 0.976 318 T CA -0.395 61.706 62.100 0.001 0.000 0.956 318 T CB 2.028 70.908 68.868 0.021 0.000 1.113 318 T HN -0.104 nan 8.240 nan 0.000 0.554 319 V N 3.103 122.999 119.914 -0.030 0.000 2.637 319 V HA 0.225 4.311 4.120 -0.057 0.000 0.274 319 V C -1.076 175.013 176.094 -0.009 0.000 1.004 319 V CA -1.109 61.172 62.300 -0.032 0.000 0.894 319 V CB 1.120 32.922 31.823 -0.035 0.000 1.046 319 V HN 1.142 nan 8.190 nan 0.000 0.467 320 D N 4.476 124.871 120.400 -0.007 0.000 3.061 320 D HA -0.157 4.449 4.640 -0.057 0.000 0.226 320 D C 0.628 176.931 176.300 0.005 0.000 1.168 320 D CA 0.817 54.817 54.000 -0.000 0.000 0.822 320 D CB -0.081 40.717 40.800 -0.004 0.000 1.152 320 D HN 0.656 nan 8.370 nan 0.000 0.555 321 N N 0.725 119.429 118.700 0.007 0.000 2.869 321 N HA -0.129 4.577 4.740 -0.057 0.000 0.249 321 N C -0.945 174.565 175.510 0.000 0.000 1.104 321 N CA 0.326 53.381 53.050 0.008 0.000 0.760 321 N CB -0.686 37.810 38.487 0.015 0.000 1.108 321 N HN 0.485 nan 8.380 nan 0.000 0.555 322 I N 1.021 121.589 120.570 -0.003 0.000 2.529 322 I HA 0.139 4.275 4.170 -0.057 0.000 0.284 322 I C -0.279 175.837 176.117 -0.001 0.000 1.088 322 I CA -0.544 60.745 61.300 -0.018 0.000 1.062 322 I CB 1.731 39.714 38.000 -0.029 0.000 1.218 322 I HN -0.076 nan 8.210 nan 0.000 0.442 323 D N 6.025 126.428 120.400 0.004 0.000 2.411 323 D HA 0.130 4.736 4.640 -0.057 0.000 0.225 323 D C 0.751 177.074 176.300 0.038 0.000 1.156 323 D CA -0.086 53.929 54.000 0.025 0.000 0.874 323 D CB 1.206 42.021 40.800 0.026 0.000 1.034 323 D HN 0.389 nan 8.370 nan 0.000 0.502 324 D N 2.628 123.059 120.400 0.053 0.000 2.221 324 D HA -0.127 4.479 4.640 -0.057 0.000 0.204 324 D C 1.974 178.341 176.300 0.113 0.000 0.982 324 D CA 0.713 54.757 54.000 0.073 0.000 0.857 324 D CB 0.727 41.581 40.800 0.090 0.000 0.934 324 D HN 0.295 nan 8.370 nan 0.000 0.475 325 V N 1.252 121.231 119.914 0.110 0.000 2.223 325 V HA -0.236 3.850 4.120 -0.057 0.000 0.244 325 V C 2.533 178.712 176.094 0.142 0.000 1.045 325 V CA 1.903 64.286 62.300 0.138 0.000 1.000 325 V CB -0.463 31.416 31.823 0.093 0.000 0.635 325 V HN 0.187 nan 8.190 nan 0.000 0.445 326 E N -0.415 119.838 120.200 0.088 0.000 2.153 326 E HA -0.228 4.088 4.350 -0.057 0.000 0.194 326 E C 2.141 178.786 176.600 0.076 0.000 0.988 326 E CA 1.166 57.605 56.400 0.065 0.000 0.811 326 E CB 0.010 29.733 29.700 0.038 0.000 0.746 326 E HN 0.614 nan 8.360 nan 0.000 0.466 327 E N 0.101 120.351 120.200 0.084 0.000 2.106 327 E HA -0.157 4.159 4.350 -0.057 0.000 0.192 327 E C 1.880 178.585 176.600 0.175 0.000 0.984 327 E CA 0.490 56.936 56.400 0.077 0.000 0.806 327 E CB -0.340 29.374 29.700 0.023 0.000 0.750 327 E HN 0.314 nan 8.360 nan 0.000 0.458 328 F N 2.481 122.435 119.950 0.006 0.000 2.102 328 F HA -0.143 4.349 4.527 -0.058 0.000 0.298 328 F C 2.131 177.972 175.800 0.068 0.000 1.105 328 F CA 1.333 59.341 58.000 0.014 0.000 1.239 328 F CB -0.369 38.626 39.000 -0.008 0.000 0.991 328 F HN -0.144 nan 8.300 nan 0.000 0.474 329 K N 0.168 120.595 120.400 0.045 0.000 2.001 329 K HA -0.207 4.079 4.320 -0.057 0.000 0.214 329 K C 2.149 178.748 176.600 -0.002 0.000 1.050 329 K CA 2.158 58.404 56.287 -0.068 0.000 0.934 329 K CB -0.603 31.883 32.500 -0.024 0.000 0.718 329 K HN 0.267 nan 8.250 nan 0.000 0.443 330 L N 0.349 121.593 121.223 0.035 0.000 2.127 330 L HA -0.276 4.030 4.340 -0.057 0.000 0.211 330 L C 2.716 179.613 176.870 0.044 0.000 1.089 330 L CA 0.950 55.805 54.840 0.026 0.000 0.757 330 L CB -0.460 41.609 42.059 0.017 0.000 0.899 330 L HN 0.450 nan 8.230 nan 0.000 0.434 331 C N 0.053 119.423 119.300 0.117 0.000 2.457 331 C HA -0.153 4.273 4.460 -0.057 0.000 0.278 331 C C 2.577 177.744 174.990 0.295 0.000 1.309 331 C CA 1.153 60.276 59.018 0.174 0.000 1.735 331 C CB -0.591 27.336 27.740 0.311 0.000 1.992 331 C HN 0.702 nan 8.230 nan 0.000 0.493 332 D N 0.204 120.775 120.400 0.285 0.000 2.084 332 D HA -0.185 4.420 4.640 -0.057 0.000 0.196 332 D C 2.138 178.523 176.300 0.142 0.000 0.985 332 D CA 1.790 55.950 54.000 0.267 0.000 0.826 332 D CB -0.497 40.303 40.800 -0.001 0.000 0.978 332 D HN 0.636 nan 8.370 nan 0.000 0.456 333 E N -0.633 119.599 120.200 0.053 0.000 2.130 333 E HA -0.232 4.084 4.350 -0.057 0.000 0.196 333 E C 1.960 178.563 176.600 0.004 0.000 0.998 333 E CA 1.140 57.550 56.400 0.017 0.000 0.806 333 E CB -0.231 29.468 29.700 -0.003 0.000 0.738 333 E HN 0.427 nan 8.360 nan 0.000 0.459 334 A N -0.356 122.447 122.820 -0.028 0.000 2.066 334 A HA -0.098 4.188 4.320 -0.057 0.000 0.218 334 A C 1.707 179.169 177.584 -0.205 0.000 1.157 334 A CA 0.625 52.585 52.037 -0.128 0.000 0.670 334 A CB -0.444 18.437 19.000 -0.198 0.000 0.804 334 A HN 0.252 nan 8.150 nan 0.000 0.453 335 F N 0.682 120.540 119.950 -0.152 0.000 2.259 335 F HA -0.076 4.418 4.527 -0.054 0.000 0.298 335 F C 1.902 177.644 175.800 -0.096 0.000 1.088 335 F CA 1.340 59.163 58.000 -0.294 0.000 1.358 335 F CB -0.098 38.704 39.000 -0.330 0.000 1.040 335 F HN 0.217 nan 8.300 nan 0.000 0.505 336 D N 0.339 120.818 120.400 0.130 0.000 2.077 336 D HA -0.146 4.460 4.640 -0.057 0.000 0.196 336 D C 2.463 178.808 176.300 0.075 0.000 0.986 336 D CA 1.481 55.540 54.000 0.097 0.000 0.829 336 D CB -0.632 40.195 40.800 0.046 0.000 0.983 336 D HN 0.201 nan 8.370 nan 0.000 0.453 337 I N 0.770 121.355 120.570 0.026 0.000 2.315 337 I HA -0.212 3.924 4.170 -0.057 0.000 0.251 337 I C 2.088 178.214 176.117 0.016 0.000 1.125 337 I CA 0.462 61.764 61.300 0.004 0.000 1.392 337 I CB -0.148 37.835 38.000 -0.028 0.000 1.065 337 I HN 0.052 nan 8.210 nan 0.000 0.424 338 L N 0.860 122.107 121.223 0.040 0.000 2.465 338 L HA 0.045 4.350 4.340 -0.057 0.000 0.224 338 L C 1.287 178.274 176.870 0.196 0.000 1.145 338 L CA 1.340 56.237 54.840 0.095 0.000 0.834 338 L CB -1.421 40.679 42.059 0.068 0.000 0.944 338 L HN 0.545 nan 8.230 nan 0.000 0.451 339 G N 0.017 108.932 108.800 0.191 0.000 2.452 339 G HA2 -0.286 3.640 3.960 -0.057 0.000 0.275 339 G HA3 -0.286 3.640 3.960 -0.057 0.000 0.275 339 G C -0.353 174.646 174.900 0.166 0.000 1.131 339 G CA -0.396 44.780 45.100 0.126 0.000 1.031 339 G HN 0.128 nan 8.290 nan 0.000 0.511 340 F N 1.657 121.624 119.950 0.029 0.000 2.411 340 F HA 0.582 5.075 4.527 -0.057 0.000 0.352 340 F C 1.345 177.141 175.800 -0.005 0.000 1.123 340 F CA -0.195 57.832 58.000 0.045 0.000 1.044 340 F CB 1.581 40.670 39.000 0.149 0.000 1.135 340 F HN 0.364 nan 8.300 nan 0.000 0.461 341 T N 0.267 114.842 114.554 0.034 0.000 2.855 341 T HA 0.028 4.344 4.350 -0.057 0.000 0.322 341 T C 1.375 176.080 174.700 0.008 0.000 1.088 341 T CA -0.375 61.728 62.100 0.006 0.000 1.104 341 T CB 0.802 69.649 68.868 -0.035 0.000 0.996 341 T HN 0.780 nan 8.240 nan 0.000 0.549 342 K N 1.188 121.573 120.400 -0.025 0.000 2.211 342 K HA -0.164 4.122 4.320 -0.057 0.000 0.204 342 K C 1.923 178.467 176.600 -0.093 0.000 1.047 342 K CA 1.781 58.030 56.287 -0.064 0.000 0.935 342 K CB -0.085 32.382 32.500 -0.055 0.000 0.728 342 K HN 0.750 nan 8.250 nan 0.000 0.452 343 E N 1.118 121.275 120.200 -0.071 0.000 2.028 343 E HA -0.194 4.122 4.350 -0.057 0.000 0.190 343 E C 1.947 178.487 176.600 -0.099 0.000 0.984 343 E CA 1.231 57.580 56.400 -0.085 0.000 0.800 343 E CB -0.513 29.144 29.700 -0.071 0.000 0.758 343 E HN 0.511 nan 8.360 nan 0.000 0.448 344 E N 1.211 121.377 120.200 -0.057 0.000 2.065 344 E HA -0.251 4.064 4.350 -0.057 0.000 0.201 344 E C 1.972 178.562 176.600 -0.017 0.000 1.016 344 E CA 2.289 58.691 56.400 0.003 0.000 0.818 344 E CB -0.137 29.608 29.700 0.074 0.000 0.749 344 E HN 0.271 nan 8.360 nan 0.000 0.453 345 K N 0.153 120.486 120.400 -0.111 0.000 2.555 345 K HA -0.081 4.205 4.320 -0.057 0.000 0.193 345 K C 1.642 177.782 176.600 -0.766 0.000 1.032 345 K CA 1.037 56.965 56.287 -0.599 0.000 1.004 345 K CB 0.290 32.358 32.500 -0.720 0.000 0.804 345 K HN 0.081 nan 8.250 nan 0.000 0.496 346 Q N -0.408 119.157 119.800 -0.391 0.000 2.350 346 Q HA 0.170 4.476 4.340 -0.057 0.000 0.225 346 Q C 1.363 177.283 176.000 -0.134 0.000 0.878 346 Q CA 0.127 55.770 55.803 -0.266 0.000 0.935 346 Q CB 0.611 29.253 28.738 -0.161 0.000 1.099 346 Q HN 0.361 nan 8.270 nan 0.000 0.527 347 S N 0.355 115.961 115.700 -0.157 0.000 2.371 347 S HA -0.068 4.367 4.470 -0.057 0.000 0.224 347 S C 1.831 176.376 174.600 -0.092 0.000 1.029 347 S CA 0.797 58.914 58.200 -0.138 0.000 0.978 347 S CB 0.078 63.156 63.200 -0.204 0.000 0.833 347 S HN 0.262 nan 8.310 nan 0.000 0.466 348 M N 0.910 120.452 119.600 -0.096 0.000 2.200 348 M HA -0.062 4.383 4.480 -0.057 0.000 0.261 348 M C 1.850 178.291 176.300 0.235 0.000 1.074 348 M CA 1.628 56.944 55.300 0.027 0.000 1.098 348 M CB -1.730 30.854 32.600 -0.028 0.000 1.268 348 M HN 0.259 nan 8.290 nan 0.000 0.432 349 F N 0.873 120.802 119.950 -0.035 0.000 2.176 349 F HA -0.253 4.239 4.527 -0.058 0.000 0.301 349 F C 2.418 178.230 175.800 0.022 0.000 1.071 349 F CA 1.278 59.294 58.000 0.026 0.000 1.289 349 F CB -1.257 37.767 39.000 0.039 0.000 1.028 349 F HN 0.293 nan 8.300 nan 0.000 0.494 350 K N -1.044 119.470 120.400 0.190 0.000 2.067 350 K HA -0.076 4.210 4.320 -0.057 0.000 0.203 350 K C 2.179 178.837 176.600 0.095 0.000 1.048 350 K CA 1.332 57.681 56.287 0.102 0.000 0.954 350 K CB -0.501 32.009 32.500 0.017 0.000 0.737 350 K HN 0.200 nan 8.250 nan 0.000 0.444 351 C N 0.806 120.155 119.300 0.082 0.000 2.413 351 C HA -0.119 4.307 4.460 -0.057 0.000 0.277 351 C C 3.068 178.161 174.990 0.171 0.000 1.265 351 C CA 1.654 60.733 59.018 0.102 0.000 1.752 351 C CB -0.923 26.857 27.740 0.066 0.000 1.998 351 C HN 0.648 nan 8.230 nan 0.000 0.489 352 T N -0.488 114.172 114.554 0.177 0.000 2.942 352 T HA 0.057 4.372 4.350 -0.057 0.000 0.265 352 T C 1.751 176.590 174.700 0.233 0.000 1.062 352 T CA 1.526 63.768 62.100 0.237 0.000 1.139 352 T CB -0.235 68.689 68.868 0.094 0.000 0.883 352 T HN 0.449 nan 8.240 nan 0.000 0.468 353 A N 1.437 124.324 122.820 0.111 0.000 2.067 353 A HA 0.150 4.435 4.320 -0.057 0.000 0.217 353 A C 2.694 180.297 177.584 0.032 0.000 1.156 353 A CA 1.621 53.661 52.037 0.006 0.000 0.683 353 A CB -0.938 18.065 19.000 0.005 0.000 0.808 353 A HN 0.713 nan 8.150 nan 0.000 0.455 354 S N 0.350 116.142 115.700 0.153 0.000 2.368 354 S HA -0.162 4.274 4.470 -0.057 0.000 0.225 354 S C 1.880 176.598 174.600 0.196 0.000 1.030 354 S CA 1.438 59.765 58.200 0.212 0.000 0.999 354 S CB -0.658 62.644 63.200 0.170 0.000 0.844 354 S HN 0.432 nan 8.310 nan 0.000 0.459 355 I N 0.961 121.666 120.570 0.226 0.000 2.163 355 I HA -0.167 3.969 4.170 -0.057 0.000 0.243 355 I C 2.443 178.638 176.117 0.131 0.000 1.085 355 I CA 1.045 62.511 61.300 0.276 0.000 1.347 355 I CB -0.451 37.816 38.000 0.444 0.000 1.044 355 I HN 0.280 nan 8.210 nan 0.000 0.408 356 L N 0.121 121.335 121.223 -0.015 0.000 2.137 356 L HA -0.300 4.006 4.340 -0.057 0.000 0.213 356 L C 2.483 179.275 176.870 -0.130 0.000 1.085 356 L CA 1.984 56.679 54.840 -0.241 0.000 0.760 356 L CB -0.917 40.759 42.059 -0.638 0.000 0.893 356 L HN 0.351 nan 8.230 nan 0.000 0.434 357 H N -2.177 116.934 119.070 0.069 0.000 2.465 357 H HA 0.107 4.629 4.556 -0.056 0.000 0.289 357 H C 2.205 177.494 175.328 -0.065 0.000 1.022 357 H CA 1.001 57.083 56.048 0.056 0.000 1.340 357 H CB -0.100 29.716 29.762 0.089 0.000 1.437 357 H HN 0.326 nan 8.280 nan 0.000 0.539 358 M N 0.017 119.652 119.600 0.058 0.000 2.192 358 M HA -0.103 4.343 4.480 -0.057 0.000 0.259 358 M C 2.091 178.249 176.300 -0.236 0.000 1.071 358 M CA 1.680 56.989 55.300 0.015 0.000 1.082 358 M CB -0.586 32.105 32.600 0.152 0.000 1.373 358 M HN 0.204 nan 8.290 nan 0.000 0.408 359 G N -0.709 107.640 108.800 -0.751 0.000 2.985 359 G HA2 -0.022 3.904 3.960 -0.057 0.000 0.209 359 G HA3 -0.022 3.904 3.960 -0.057 0.000 0.209 359 G C 1.238 175.850 174.900 -0.480 0.000 1.165 359 G CA 0.061 44.415 45.100 -1.244 0.000 0.776 359 G HN 0.284 nan 8.290 nan 0.000 0.541 360 E N 0.079 120.145 120.200 -0.224 0.000 2.460 360 E HA 0.169 4.485 4.350 -0.057 0.000 0.200 360 E C 1.079 177.630 176.600 -0.081 0.000 1.011 360 E CA -0.098 56.233 56.400 -0.115 0.000 0.912 360 E CB 0.121 29.800 29.700 -0.035 0.000 0.953 360 E HN 0.421 nan 8.360 nan 0.000 0.494 361 M N 2.277 121.840 119.600 -0.062 0.000 2.522 361 M HA 0.045 4.490 4.480 -0.057 0.000 0.333 361 M C 0.299 176.547 176.300 -0.086 0.000 1.632 361 M CA 0.706 55.948 55.300 -0.098 0.000 1.293 361 M CB -0.094 32.487 32.600 -0.031 0.000 1.857 361 M HN -0.337 nan 8.290 nan 0.000 0.456 362 K N 2.465 122.761 120.400 -0.173 0.000 2.102 362 K HA 0.682 4.967 4.320 -0.057 0.000 0.244 362 K C -0.842 175.589 176.600 -0.282 0.000 1.021 362 K CA -0.207 56.036 56.287 -0.073 0.000 0.913 362 K CB 0.942 33.401 32.500 -0.068 0.000 1.062 362 K HN 0.303 nan 8.250 nan 0.000 0.485 363 F N -0.793 119.151 119.950 -0.009 0.000 2.894 363 F HA 0.623 5.115 4.527 -0.057 0.000 0.332 363 F C 0.201 175.999 175.800 -0.004 0.000 1.192 363 F CA -0.625 57.373 58.000 -0.004 0.000 0.980 363 F CB 1.280 40.282 39.000 0.003 0.000 1.448 363 F HN 0.525 nan 8.300 nan 0.000 0.514 372 A N 0.295 123.139 122.820 0.040 0.000 2.423 372 A HA 0.960 5.246 4.320 -0.057 0.000 0.304 372 A C -1.105 176.552 177.584 0.121 0.000 1.104 372 A CA 0.318 52.400 52.037 0.074 0.000 0.757 372 A CB 1.639 20.676 19.000 0.062 0.000 1.313 372 A HN 0.793 nan 8.150 nan 0.000 0.423 373 E N -0.052 120.233 120.200 0.142 0.000 2.320 373 E HA 0.734 5.050 4.350 -0.057 0.000 0.264 373 E C -0.016 176.675 176.600 0.151 0.000 0.923 373 E CA -0.274 56.199 56.400 0.121 0.000 0.796 373 E CB 1.259 30.995 29.700 0.059 0.000 1.262 373 E HN 1.071 nan 8.360 nan 0.000 0.428 374 S N 0.188 115.904 115.700 0.026 0.000 2.634 374 S HA 0.380 4.816 4.470 -0.057 0.000 0.261 374 S C -0.115 174.400 174.600 -0.140 0.000 1.271 374 S CA -0.275 57.817 58.200 -0.180 0.000 0.985 374 S CB 0.663 63.725 63.200 -0.230 0.000 0.968 374 S HN 0.699 nan 8.310 nan 0.000 0.568 375 D N 0.101 120.365 120.400 -0.227 0.000 2.945 375 D HA 0.421 5.026 4.640 -0.057 0.000 0.369 375 D C 0.228 176.439 176.300 -0.148 0.000 1.294 375 D CA 0.172 54.092 54.000 -0.132 0.000 0.778 375 D CB -0.172 40.572 40.800 -0.093 0.000 1.188 375 D HN 0.863 nan 8.370 nan 0.000 0.479 376 G N -0.226 108.487 108.800 -0.145 0.000 2.318 376 G HA2 -0.098 3.828 3.960 -0.057 0.000 0.367 376 G HA3 -0.098 3.828 3.960 -0.057 0.000 0.367 376 G C 0.226 175.038 174.900 -0.147 0.000 1.260 376 G CA 0.235 45.258 45.100 -0.128 0.000 1.055 376 G HN 0.168 nan 8.290 nan 0.000 0.484 377 T N -3.155 111.322 114.554 -0.128 0.000 3.339 377 T HA 0.524 4.839 4.350 -0.057 0.000 0.280 377 T C 2.151 176.787 174.700 -0.107 0.000 0.857 377 T CA 1.566 63.594 62.100 -0.120 0.000 0.838 377 T CB -0.343 68.469 68.868 -0.093 0.000 1.241 377 T HN 2.059 nan 8.240 nan 0.000 0.713 378 A N 2.457 125.215 122.820 -0.104 0.000 1.869 378 A HA -0.214 4.072 4.320 -0.057 0.000 0.218 378 A C 2.082 179.595 177.584 -0.118 0.000 1.203 378 A CA 2.408 54.383 52.037 -0.104 0.000 0.638 378 A CB -0.739 18.204 19.000 -0.095 0.000 0.831 378 A HN 0.546 nan 8.150 nan 0.000 0.450 379 E N -0.263 119.866 120.200 -0.118 0.000 2.152 379 E HA 0.143 4.459 4.350 -0.057 0.000 0.192 379 E C 2.012 178.556 176.600 -0.093 0.000 0.983 379 E CA 0.983 57.309 56.400 -0.122 0.000 0.818 379 E CB -0.353 29.300 29.700 -0.077 0.000 0.758 379 E HN 0.593 nan 8.360 nan 0.000 0.467 380 A N 0.527 123.295 122.820 -0.087 0.000 2.168 380 A HA -0.113 4.173 4.320 -0.057 0.000 0.215 380 A C 1.742 179.310 177.584 -0.028 0.000 1.152 380 A CA 0.991 52.997 52.037 -0.051 0.000 0.716 380 A CB -0.168 18.783 19.000 -0.082 0.000 0.794 380 A HN 0.132 nan 8.150 nan 0.000 0.465 381 E N 0.017 120.188 120.200 -0.048 0.000 2.075 381 E HA -0.051 4.264 4.350 -0.057 0.000 0.190 381 E C 1.780 178.395 176.600 0.025 0.000 0.969 381 E CA 0.773 57.159 56.400 -0.023 0.000 0.815 381 E CB -0.025 29.637 29.700 -0.063 0.000 0.776 381 E HN 0.541 nan 8.360 nan 0.000 0.457 382 K N 0.526 120.905 120.400 -0.036 0.000 2.173 382 K HA -0.184 4.102 4.320 -0.057 0.000 0.207 382 K C 2.056 178.721 176.600 0.108 0.000 1.046 382 K CA 1.299 57.588 56.287 0.003 0.000 0.929 382 K CB -0.247 32.061 32.500 -0.320 0.000 0.720 382 K HN 0.031 nan 8.250 nan 0.000 0.453 383 V N 1.499 121.454 119.914 0.067 0.000 2.255 383 V HA -0.197 3.889 4.120 -0.057 0.000 0.243 383 V C 2.497 178.648 176.094 0.094 0.000 1.038 383 V CA 1.961 64.327 62.300 0.109 0.000 1.008 383 V CB -0.702 31.180 31.823 0.099 0.000 0.645 383 V HN 0.383 nan 8.190 nan 0.000 0.449 384 A N -0.380 122.489 122.820 0.081 0.000 1.940 384 A HA -0.243 4.043 4.320 -0.057 0.000 0.219 384 A C 2.101 179.753 177.584 0.114 0.000 1.176 384 A CA 2.014 54.092 52.037 0.069 0.000 0.631 384 A CB -0.701 18.332 19.000 0.054 0.000 0.814 384 A HN 0.507 nan 8.150 nan 0.000 0.446 385 F N 0.764 120.703 119.950 -0.017 0.000 2.026 385 F HA -0.161 4.332 4.527 -0.057 0.000 0.296 385 F C 1.908 177.708 175.800 0.001 0.000 1.133 385 F CA 1.815 59.807 58.000 -0.013 0.000 1.188 385 F CB -0.850 38.138 39.000 -0.020 0.000 0.968 385 F HN 0.140 nan 8.300 nan 0.000 0.476 386 L N -0.557 120.551 121.223 -0.192 0.000 2.187 386 L HA -0.285 4.020 4.340 -0.057 0.000 0.213 386 L C 2.137 178.910 176.870 -0.162 0.000 1.100 386 L CA 1.115 55.796 54.840 -0.264 0.000 0.765 386 L CB -0.823 41.213 42.059 -0.038 0.000 0.904 386 L HN 0.287 nan 8.230 nan 0.000 0.437 387 C N 0.003 119.254 119.300 -0.082 0.000 2.791 387 C HA 0.351 4.776 4.460 -0.057 0.000 0.270 387 C C 1.628 176.568 174.990 -0.084 0.000 1.257 387 C CA -0.112 58.864 59.018 -0.070 0.000 1.699 387 C CB -1.126 26.587 27.740 -0.045 0.000 1.904 387 C HN 0.737 nan 8.230 nan 0.000 0.603 388 G N 2.244 110.989 108.800 -0.092 0.000 2.338 388 G HA2 -0.233 3.693 3.960 -0.057 0.000 0.296 388 G HA3 -0.233 3.693 3.960 -0.057 0.000 0.296 388 G C -0.407 174.474 174.900 -0.032 0.000 1.040 388 G CA 0.888 45.951 45.100 -0.062 0.000 1.004 388 G HN 0.743 nan 8.290 nan 0.000 0.509 389 I N -3.596 116.966 120.570 -0.012 0.000 3.074 389 I HA 0.676 4.812 4.170 -0.057 0.000 0.310 389 I C -0.291 175.833 176.117 0.013 0.000 1.153 389 I CA -2.252 59.039 61.300 -0.015 0.000 0.993 389 I CB 1.667 39.641 38.000 -0.044 0.000 1.237 389 I HN 0.016 nan 8.210 nan 0.000 0.443 390 N N 2.430 121.133 118.700 0.005 0.000 2.452 390 N HA 0.365 5.071 4.740 -0.057 0.000 0.266 390 N C 0.986 176.502 175.510 0.010 0.000 1.175 390 N CA 0.581 53.638 53.050 0.011 0.000 0.945 390 N CB 1.560 40.050 38.487 0.004 0.000 1.063 390 N HN 0.882 nan 8.380 nan 0.000 0.472 391 A N 3.410 126.239 122.820 0.015 0.000 2.024 391 A HA -0.080 4.206 4.320 -0.057 0.000 0.220 391 A C 1.889 179.473 177.584 0.000 0.000 1.164 391 A CA 1.862 53.903 52.037 0.008 0.000 0.643 391 A CB -1.122 17.877 19.000 -0.002 0.000 0.806 391 A HN 0.763 nan 8.150 nan 0.000 0.451 392 G N -0.666 108.133 108.800 -0.002 0.000 2.505 392 G HA2 -0.064 3.861 3.960 -0.057 0.000 0.214 392 G HA3 -0.064 3.861 3.960 -0.057 0.000 0.214 392 G C 1.317 176.219 174.900 0.004 0.000 1.237 392 G CA 1.604 46.702 45.100 -0.002 0.000 0.802 392 G HN 0.616 nan 8.290 nan 0.000 0.549 393 D N 0.396 120.798 120.400 0.002 0.000 2.280 393 D HA -0.043 4.562 4.640 -0.057 0.000 0.206 393 D C 2.231 178.535 176.300 0.006 0.000 0.988 393 D CA 1.544 55.545 54.000 0.002 0.000 0.886 393 D CB -0.163 40.636 40.800 -0.003 0.000 0.914 393 D HN 0.293 nan 8.370 nan 0.000 0.473 394 L N -0.252 120.976 121.223 0.008 0.000 1.947 394 L HA 0.120 4.426 4.340 -0.057 0.000 0.211 394 L C 2.492 179.384 176.870 0.036 0.000 1.098 394 L CA 1.333 56.182 54.840 0.015 0.000 0.767 394 L CB -0.807 41.262 42.059 0.017 0.000 0.891 394 L HN 0.306 nan 8.230 nan 0.000 0.436 395 L N 0.027 121.275 121.223 0.042 0.000 2.283 395 L HA -0.319 3.986 4.340 -0.057 0.000 0.217 395 L C 2.849 179.760 176.870 0.069 0.000 1.104 395 L CA 1.780 56.662 54.840 0.070 0.000 0.772 395 L CB -1.289 40.792 42.059 0.036 0.000 0.899 395 L HN 0.560 nan 8.230 nan 0.000 0.439 396 K N 0.315 120.740 120.400 0.042 0.000 1.980 396 K HA 0.074 4.359 4.320 -0.057 0.000 0.208 396 K C 2.063 178.686 176.600 0.037 0.000 1.043 396 K CA 1.132 57.440 56.287 0.035 0.000 0.938 396 K CB -1.204 31.309 32.500 0.021 0.000 0.724 396 K HN 0.358 nan 8.250 nan 0.000 0.438 397 A N -0.349 122.489 122.820 0.029 0.000 2.264 397 A HA 0.323 4.609 4.320 -0.057 0.000 0.207 397 A C 1.931 179.536 177.584 0.035 0.000 1.196 397 A CA 1.099 53.152 52.037 0.025 0.000 0.778 397 A CB -0.304 18.705 19.000 0.014 0.000 0.779 397 A HN 0.390 nan 8.150 nan 0.000 0.483 398 L N -2.139 119.116 121.223 0.053 0.000 2.642 398 L HA 0.370 4.675 4.340 -0.057 0.000 0.233 398 L C 1.677 178.585 176.870 0.062 0.000 1.077 398 L CA 0.987 55.867 54.840 0.067 0.000 0.879 398 L CB 0.147 42.273 42.059 0.111 0.000 1.151 398 L HN 0.349 nan 8.230 nan 0.000 0.495 399 L N -1.219 120.049 121.223 0.075 0.000 2.638 399 L HA 0.192 4.498 4.340 -0.057 0.000 0.232 399 L C 0.165 177.058 176.870 0.040 0.000 1.099 399 L CA 0.279 55.161 54.840 0.069 0.000 0.883 399 L CB 0.355 42.483 42.059 0.115 0.000 1.136 399 L HN 0.053 nan 8.230 nan 0.000 0.492 400 K N 0.397 120.817 120.400 0.034 0.000 3.429 400 K HA 0.210 4.496 4.320 -0.057 0.000 0.166 400 K C -2.596 174.017 176.600 0.021 0.000 1.079 400 K CA -1.205 55.097 56.287 0.024 0.000 0.750 400 K CB 1.016 33.531 32.500 0.025 0.000 0.883 400 K HN -0.188 nan 8.250 nan 0.000 0.549 401 P HA -0.138 nan 4.420 nan 0.000 0.263 401 P C -0.054 177.255 177.300 0.016 0.000 1.168 401 P CA 0.665 63.776 63.100 0.019 0.000 0.759 401 P CB 0.471 32.182 31.700 0.018 0.000 0.782 411 T N 3.138 117.698 114.554 0.011 0.000 2.701 411 T HA 0.745 5.061 4.350 -0.057 0.000 0.303 411 T C 0.466 175.173 174.700 0.012 0.000 1.030 411 T CA 0.599 62.706 62.100 0.012 0.000 1.010 411 T CB 0.947 69.822 68.868 0.012 0.000 1.007 411 T HN 2.159 nan 8.240 nan 0.000 0.532 412 K N 0.702 121.109 120.400 0.013 0.000 2.536 412 K HA 0.530 4.816 4.320 -0.057 0.000 0.335 412 K C -0.121 176.486 176.600 0.012 0.000 1.390 412 K CA -0.205 56.089 56.287 0.012 0.000 1.083 412 K CB 0.023 32.530 32.500 0.012 0.000 1.416 412 K HN 1.064 nan 8.250 nan 0.000 0.509 413 G N 0.968 109.775 108.800 0.012 0.000 2.630 413 G HA2 0.413 4.338 3.960 -0.057 0.000 0.236 413 G HA3 0.413 4.338 3.960 -0.057 0.000 0.236 413 G C -0.052 174.851 174.900 0.005 0.000 1.248 413 G CA -0.050 45.057 45.100 0.011 0.000 0.844 413 G HN 0.707 nan 8.290 nan 0.000 0.588 414 Q N -0.269 119.531 119.800 0.000 0.000 2.345 414 Q HA 0.220 4.526 4.340 -0.057 0.000 0.268 414 Q C 0.181 176.167 176.000 -0.022 0.000 1.054 414 Q CA -0.767 55.027 55.803 -0.015 0.000 0.835 414 Q CB 1.982 30.703 28.738 -0.028 0.000 1.339 414 Q HN 0.839 nan 8.270 nan 0.000 0.447 415 N N 0.100 118.783 118.700 -0.029 0.000 2.332 415 N HA 0.002 4.708 4.740 -0.057 0.000 0.282 415 N C 0.823 176.295 175.510 -0.063 0.000 1.288 415 N CA -0.215 52.817 53.050 -0.030 0.000 0.949 415 N CB 0.304 38.777 38.487 -0.023 0.000 1.108 415 N HN 0.635 nan 8.380 nan 0.000 0.542 416 M N -1.314 118.253 119.600 -0.054 0.000 2.319 416 M HA 0.123 4.569 4.480 -0.057 0.000 0.265 416 M C 0.450 176.664 176.300 -0.143 0.000 1.068 416 M CA 1.477 56.724 55.300 -0.087 0.000 1.118 416 M CB -0.371 32.215 32.600 -0.023 0.000 1.395 416 M HN 0.504 nan 8.290 nan 0.000 0.435 417 N N -0.475 118.166 118.700 -0.098 0.000 2.482 417 N HA -0.014 4.692 4.740 -0.057 0.000 0.179 417 N C 1.597 177.048 175.510 -0.099 0.000 1.039 417 N CA 0.623 53.617 53.050 -0.093 0.000 0.884 417 N CB -0.171 38.285 38.487 -0.050 0.000 1.113 417 N HN 0.562 nan 8.380 nan 0.000 0.440 418 Q N 0.908 120.660 119.800 -0.081 0.000 2.248 418 Q HA -0.102 4.204 4.340 -0.057 0.000 0.208 418 Q C 1.738 177.682 176.000 -0.094 0.000 0.984 418 Q CA 1.064 56.828 55.803 -0.064 0.000 0.875 418 Q CB 0.287 28.998 28.738 -0.045 0.000 0.910 418 Q HN 0.113 nan 8.270 nan 0.000 0.433 419 V N -0.611 119.198 119.914 -0.175 0.000 2.283 419 V HA -0.177 3.909 4.120 -0.057 0.000 0.239 419 V C 2.164 178.095 176.094 -0.271 0.000 1.035 419 V CA 1.379 63.516 62.300 -0.271 0.000 1.018 419 V CB -0.600 30.903 31.823 -0.532 0.000 0.658 419 V HN 0.483 nan 8.190 nan 0.000 0.459 420 V N -0.589 119.122 119.914 -0.339 0.000 2.794 420 V HA -0.302 3.784 4.120 -0.057 0.000 0.260 420 V C 1.569 177.648 176.094 -0.025 0.000 1.103 420 V CA 2.747 64.949 62.300 -0.163 0.000 1.125 420 V CB -1.285 30.477 31.823 -0.103 0.000 0.702 420 V HN 0.670 nan 8.190 nan 0.000 0.494 421 N N 0.530 119.204 118.700 -0.044 0.000 2.405 421 N HA -0.006 4.700 4.740 -0.057 0.000 0.175 421 N C 1.778 177.296 175.510 0.014 0.000 1.051 421 N CA 0.903 53.949 53.050 -0.006 0.000 0.899 421 N CB 0.060 38.536 38.487 -0.019 0.000 1.000 421 N HN 0.745 nan 8.380 nan 0.000 0.451 422 S N -0.449 115.252 115.700 0.002 0.000 2.501 422 S HA 0.071 4.507 4.470 -0.057 0.000 0.220 422 S C 1.861 176.503 174.600 0.070 0.000 0.997 422 S CA -0.012 58.206 58.200 0.029 0.000 0.919 422 S CB -0.043 63.165 63.200 0.012 0.000 0.778 422 S HN -0.046 nan 8.310 nan 0.000 0.523 423 V N 2.430 122.393 119.914 0.082 0.000 2.283 423 V HA -0.000 4.086 4.120 -0.057 0.000 0.243 423 V C 2.842 179.066 176.094 0.217 0.000 1.039 423 V CA 2.073 64.471 62.300 0.163 0.000 1.016 423 V CB -1.401 30.538 31.823 0.195 0.000 0.650 423 V HN 0.620 nan 8.190 nan 0.000 0.449 424 G N -0.608 108.308 108.800 0.193 0.000 2.442 424 G HA2 -0.244 3.682 3.960 -0.057 0.000 0.219 424 G HA3 -0.244 3.682 3.960 -0.057 0.000 0.219 424 G C 1.753 176.701 174.900 0.080 0.000 1.141 424 G CA 1.049 46.218 45.100 0.115 0.000 0.763 424 G HN 0.624 nan 8.290 nan 0.000 0.554 425 A N 0.296 123.164 122.820 0.080 0.000 1.978 425 A HA 0.040 4.326 4.320 -0.057 0.000 0.220 425 A C 2.343 180.000 177.584 0.121 0.000 1.170 425 A CA 1.738 53.822 52.037 0.079 0.000 0.636 425 A CB -0.320 18.719 19.000 0.066 0.000 0.810 425 A HN 0.518 nan 8.150 nan 0.000 0.448 426 L N -0.730 120.583 121.223 0.151 0.000 2.068 426 L HA 0.134 4.440 4.340 -0.057 0.000 0.204 426 L C 2.629 179.642 176.870 0.238 0.000 1.076 426 L CA 1.982 56.940 54.840 0.197 0.000 0.753 426 L CB -0.783 41.382 42.059 0.177 0.000 0.910 426 L HN 0.294 nan 8.230 nan 0.000 0.439 427 A N 0.178 123.145 122.820 0.246 0.000 1.849 427 A HA -0.293 3.993 4.320 -0.057 0.000 0.217 427 A C 2.313 180.045 177.584 0.246 0.000 1.202 427 A CA 2.456 54.665 52.037 0.286 0.000 0.629 427 A CB -0.784 18.411 19.000 0.324 0.000 0.834 427 A HN 0.523 nan 8.150 nan 0.000 0.447 428 K N -0.661 119.825 120.400 0.143 0.000 2.034 428 K HA -0.189 4.096 4.320 -0.057 0.000 0.214 428 K C 2.475 179.182 176.600 0.179 0.000 1.051 428 K CA 1.725 58.084 56.287 0.120 0.000 0.931 428 K CB -0.394 32.139 32.500 0.055 0.000 0.715 428 K HN 0.463 nan 8.250 nan 0.000 0.446 429 S N 0.836 116.636 115.700 0.167 0.000 2.399 429 S HA -0.118 4.318 4.470 -0.057 0.000 0.231 429 S C 1.847 176.539 174.600 0.153 0.000 1.022 429 S CA 0.832 59.121 58.200 0.147 0.000 0.983 429 S CB -0.138 63.153 63.200 0.151 0.000 0.803 429 S HN 0.253 nan 8.310 nan 0.000 0.480 430 L N 0.501 121.883 121.223 0.265 0.000 1.988 430 L HA 0.052 4.358 4.340 -0.057 0.000 0.207 430 L C 2.014 179.024 176.870 0.233 0.000 1.071 430 L CA 2.069 57.082 54.840 0.288 0.000 0.744 430 L CB -1.226 41.065 42.059 0.388 0.000 0.893 430 L HN 0.412 nan 8.230 nan 0.000 0.433 431 Y N 0.420 120.826 120.300 0.177 0.000 2.241 431 Y HA -0.320 4.194 4.550 -0.061 0.000 0.286 431 Y C 2.338 178.315 175.900 0.129 0.000 1.166 431 Y CA 2.128 60.335 58.100 0.178 0.000 1.203 431 Y CB -0.358 38.234 38.460 0.220 0.000 0.977 431 Y HN 0.516 nan 8.280 nan 0.000 0.529 432 D N -0.709 119.882 120.400 0.318 0.000 2.084 432 D HA -0.141 4.465 4.640 -0.057 0.000 0.196 432 D C 2.161 178.546 176.300 0.142 0.000 0.985 432 D CA 1.564 55.692 54.000 0.212 0.000 0.826 432 D CB -0.065 40.815 40.800 0.133 0.000 0.978 432 D HN 0.287 nan 8.370 nan 0.000 0.456 433 R N -0.394 120.136 120.500 0.051 0.000 2.091 433 R HA -0.103 4.203 4.340 -0.057 0.000 0.238 433 R C 2.501 178.827 176.300 0.044 0.000 1.136 433 R CA 1.238 57.327 56.100 -0.019 0.000 0.959 433 R CB -0.342 29.826 30.300 -0.220 0.000 0.856 433 R HN 0.295 nan 8.270 nan 0.000 0.437 434 M N -0.143 119.473 119.600 0.028 0.000 2.065 434 M HA -0.222 4.224 4.480 -0.057 0.000 0.259 434 M C 1.991 178.297 176.300 0.009 0.000 1.071 434 M CA 1.814 57.117 55.300 0.004 0.000 1.109 434 M CB -0.229 32.298 32.600 -0.121 0.000 1.313 434 M HN 0.119 nan 8.290 nan 0.000 0.408 435 F N 1.177 121.012 119.950 -0.192 0.000 2.120 435 F HA -0.328 4.161 4.527 -0.063 0.000 0.300 435 F C 2.067 177.783 175.800 -0.140 0.000 1.095 435 F CA 1.883 59.751 58.000 -0.220 0.000 1.249 435 F CB -0.405 38.487 39.000 -0.179 0.000 0.995 435 F HN 0.284 nan 8.300 nan 0.000 0.480 436 N N -0.603 118.178 118.700 0.135 0.000 2.106 436 N HA -0.230 4.476 4.740 -0.057 0.000 0.188 436 N C 1.644 177.135 175.510 -0.032 0.000 1.029 436 N CA 1.553 54.636 53.050 0.055 0.000 0.848 436 N CB -1.161 37.378 38.487 0.086 0.000 1.007 436 N HN 0.574 nan 8.380 nan 0.000 0.423 437 W N 2.417 123.640 121.300 -0.129 0.000 2.355 437 W HA -0.033 4.593 4.660 -0.056 0.000 0.309 437 W C 2.121 178.547 176.519 -0.156 0.000 1.206 437 W CA 0.863 58.131 57.345 -0.129 0.000 1.284 437 W CB -0.655 28.738 29.460 -0.113 0.000 1.145 437 W HN 0.002 nan 8.180 nan 0.000 0.502 438 L N 0.278 121.393 121.223 -0.180 0.000 2.051 438 L HA -0.305 4.000 4.340 -0.057 0.000 0.214 438 L C 2.157 178.696 176.870 -0.551 0.000 1.076 438 L CA 2.140 56.713 54.840 -0.444 0.000 0.758 438 L CB -0.845 40.949 42.059 -0.441 0.000 0.890 438 L HN -0.023 nan 8.230 nan 0.000 0.433 439 V N -0.626 118.977 119.914 -0.520 0.000 2.358 439 V HA -0.270 3.816 4.120 -0.057 0.000 0.246 439 V C 2.576 178.448 176.094 -0.370 0.000 1.047 439 V CA 1.811 63.853 62.300 -0.431 0.000 1.035 439 V CB -0.684 30.916 31.823 -0.371 0.000 0.658 439 V HN 0.444 nan 8.190 nan 0.000 0.452 440 R N -0.179 120.087 120.500 -0.390 0.000 2.103 440 R HA -0.234 4.071 4.340 -0.057 0.000 0.242 440 R C 2.537 178.580 176.300 -0.427 0.000 1.142 440 R CA 1.888 57.775 56.100 -0.355 0.000 0.960 440 R CB -0.220 29.878 30.300 -0.336 0.000 0.858 440 R HN 0.296 nan 8.270 nan 0.000 0.439 441 R N 0.156 120.260 120.500 -0.660 0.000 2.066 441 R HA -0.055 4.251 4.340 -0.057 0.000 0.232 441 R C 1.816 177.899 176.300 -0.362 0.000 1.131 441 R CA 1.511 57.214 56.100 -0.662 0.000 0.955 441 R CB -0.615 29.000 30.300 -1.142 0.000 0.851 441 R HN 0.094 nan 8.270 nan 0.000 0.432 442 V N 1.615 121.372 119.914 -0.262 0.000 3.078 442 V HA -0.104 3.982 4.120 -0.057 0.000 0.265 442 V C 1.207 177.201 176.094 -0.166 0.000 1.122 442 V CA 1.548 63.762 62.300 -0.144 0.000 1.141 442 V CB -0.684 31.034 31.823 -0.175 0.000 0.735 442 V HN 0.314 nan 8.190 nan 0.000 0.498 443 N N -0.240 118.337 118.700 -0.205 0.000 2.405 443 N HA -0.002 4.704 4.740 -0.057 0.000 0.175 443 N C 1.729 177.141 175.510 -0.164 0.000 1.051 443 N CA 0.373 53.318 53.050 -0.174 0.000 0.899 443 N CB -0.022 38.358 38.487 -0.179 0.000 1.000 443 N HN 0.241 nan 8.380 nan 0.000 0.451 444 K N 0.338 120.623 120.400 -0.191 0.000 2.002 444 K HA 0.080 4.365 4.320 -0.057 0.000 0.209 444 K C 1.833 178.345 176.600 -0.146 0.000 1.048 444 K CA 1.262 57.443 56.287 -0.177 0.000 0.930 444 K CB -0.857 31.509 32.500 -0.224 0.000 0.714 444 K HN 0.035 nan 8.250 nan 0.000 0.438 445 T N 0.948 115.418 114.554 -0.140 0.000 2.833 445 T HA -0.062 4.254 4.350 -0.057 0.000 0.269 445 T C 1.557 176.200 174.700 -0.094 0.000 1.054 445 T CA 1.191 63.230 62.100 -0.101 0.000 1.135 445 T CB -0.073 68.759 68.868 -0.060 0.000 0.869 445 T HN 0.081 nan 8.240 nan 0.000 0.466 446 L N 0.383 121.544 121.223 -0.104 0.000 2.354 446 L HA 0.196 4.502 4.340 -0.057 0.000 0.212 446 L C 1.191 178.001 176.870 -0.101 0.000 1.091 446 L CA 0.201 54.981 54.840 -0.099 0.000 0.828 446 L CB -0.217 41.781 42.059 -0.102 0.000 0.973 446 L HN 0.102 nan 8.230 nan 0.000 0.461 447 D N 1.984 122.317 120.400 -0.112 0.000 2.662 447 D HA -0.047 4.559 4.640 -0.057 0.000 0.228 447 D C 0.581 176.813 176.300 -0.113 0.000 1.093 447 D CA -0.123 53.805 54.000 -0.120 0.000 1.075 447 D CB -0.098 40.626 40.800 -0.127 0.000 1.122 447 D HN 0.128 nan 8.370 nan 0.000 0.475 448 T N -0.412 114.079 114.554 -0.105 0.000 2.853 448 T HA 0.053 4.369 4.350 -0.057 0.000 0.298 448 T C 0.986 175.626 174.700 -0.100 0.000 0.978 448 T CA -0.551 61.492 62.100 -0.094 0.000 1.152 448 T CB 1.098 69.915 68.868 -0.085 0.000 0.914 448 T HN 0.241 nan 8.240 nan 0.000 0.539 449 K N 2.151 122.499 120.400 -0.088 0.000 2.643 449 K HA 0.181 4.467 4.320 -0.057 0.000 0.193 449 K C 1.382 177.936 176.600 -0.077 0.000 1.027 449 K CA -0.073 56.162 56.287 -0.086 0.000 1.033 449 K CB -0.435 32.022 32.500 -0.071 0.000 0.827 449 K HN 0.811 nan 8.250 nan 0.000 0.500 450 A N 1.602 124.376 122.820 -0.075 0.000 2.407 450 A HA 0.014 4.300 4.320 -0.057 0.000 0.257 450 A C 0.188 177.735 177.584 -0.060 0.000 1.131 450 A CA -0.027 51.974 52.037 -0.061 0.000 0.803 450 A CB 0.166 19.131 19.000 -0.057 0.000 1.083 450 A HN 0.099 nan 8.150 nan 0.000 0.512 451 K N 0.167 120.542 120.400 -0.041 0.000 2.276 451 K HA 0.358 4.644 4.320 -0.057 0.000 0.285 451 K C -0.414 176.176 176.600 -0.017 0.000 1.062 451 K CA 0.388 56.655 56.287 -0.033 0.000 0.918 451 K CB 0.281 32.768 32.500 -0.021 0.000 1.055 451 K HN 0.552 nan 8.250 nan 0.000 0.477 452 R N 3.331 123.815 120.500 -0.028 0.000 2.407 452 R HA 0.368 4.673 4.340 -0.057 0.000 0.303 452 R C 0.621 176.922 176.300 0.002 0.000 0.981 452 R CA -0.481 55.629 56.100 0.017 0.000 0.905 452 R CB 1.262 31.548 30.300 -0.022 0.000 1.099 452 R HN 0.739 nan 8.270 nan 0.000 0.459 453 N N 0.559 119.281 118.700 0.037 0.000 2.648 453 N HA 0.129 4.835 4.740 -0.057 0.000 0.234 453 N C -0.502 174.836 175.510 -0.287 0.000 1.034 453 N CA 0.486 53.448 53.050 -0.147 0.000 1.205 453 N CB 0.344 38.812 38.487 -0.032 0.000 1.573 453 N HN 0.226 nan 8.380 nan 0.000 0.615 454 Y N -0.814 119.607 120.300 0.202 0.000 2.693 454 Y HA 0.388 4.903 4.550 -0.058 0.000 0.331 454 Y C -0.615 175.464 175.900 0.298 0.000 1.092 454 Y CA -0.981 57.211 58.100 0.152 0.000 1.131 454 Y CB 0.838 39.292 38.460 -0.009 0.000 1.318 454 Y HN 0.183 nan 8.280 nan 0.000 0.510 455 Y N -1.837 118.667 120.300 0.340 0.000 2.715 455 Y HA 0.847 5.360 4.550 -0.061 0.000 0.331 455 Y C -1.820 174.143 175.900 0.105 0.000 1.197 455 Y CA -2.140 56.090 58.100 0.215 0.000 1.079 455 Y CB 1.262 39.658 38.460 -0.106 0.000 1.298 455 Y HN 0.368 nan 8.280 nan 0.000 0.477 456 I N 2.180 122.985 120.570 0.392 0.000 2.503 456 I HA 0.512 4.647 4.170 -0.057 0.000 0.282 456 I C 0.105 176.397 176.117 0.292 0.000 1.059 456 I CA -0.779 60.646 61.300 0.207 0.000 1.081 456 I CB 1.566 39.625 38.000 0.097 0.000 1.210 456 I HN 0.982 nan 8.210 nan 0.000 0.450 457 G N 4.888 113.915 108.800 0.379 0.000 2.504 457 G HA2 0.635 4.561 3.960 -0.057 0.000 0.288 457 G HA3 0.635 4.561 3.960 -0.057 0.000 0.288 457 G C -0.819 174.236 174.900 0.260 0.000 1.182 457 G CA -0.308 44.982 45.100 0.316 0.000 0.894 457 G HN 0.302 nan 8.290 nan 0.000 0.521 458 V N 0.929 120.995 119.914 0.254 0.000 2.686 458 V HA 0.389 4.475 4.120 -0.057 0.000 0.306 458 V C -1.072 175.191 176.094 0.281 0.000 1.065 458 V CA -0.718 61.689 62.300 0.179 0.000 0.894 458 V CB 1.763 33.640 31.823 0.089 0.000 1.004 458 V HN 0.607 nan 8.190 nan 0.000 0.424 459 L N 4.199 125.522 121.223 0.166 0.000 2.305 459 L HA 0.718 5.024 4.340 -0.057 0.000 0.284 459 L C -0.764 176.132 176.870 0.044 0.000 1.013 459 L CA 0.038 54.948 54.840 0.116 0.000 0.819 459 L CB 1.461 43.483 42.059 -0.061 0.000 1.227 459 L HN 0.740 nan 8.230 nan 0.000 0.417 460 D N 6.038 126.466 120.400 0.046 0.000 2.408 460 D HA 0.445 5.051 4.640 -0.057 0.000 0.261 460 D C -0.958 175.315 176.300 -0.045 0.000 1.190 460 D CA -0.050 53.943 54.000 -0.011 0.000 0.910 460 D CB 0.214 41.003 40.800 -0.018 0.000 1.097 460 D HN 0.428 nan 8.370 nan 0.000 0.522 461 I N 0.901 121.430 120.570 -0.069 0.000 2.934 461 I HA 0.644 4.779 4.170 -0.057 0.000 0.306 461 I C 0.170 176.228 176.117 -0.099 0.000 1.110 461 I CA -1.570 59.674 61.300 -0.094 0.000 1.019 461 I CB 2.090 40.005 38.000 -0.142 0.000 1.227 461 I HN 0.287 nan 8.210 nan 0.000 0.434 462 A N 2.015 124.778 122.820 -0.096 0.000 2.354 462 A HA 0.725 5.011 4.320 -0.057 0.000 0.269 462 A C 0.317 177.827 177.584 -0.124 0.000 1.109 462 A CA 0.010 51.999 52.037 -0.079 0.000 0.800 462 A CB 0.512 19.487 19.000 -0.042 0.000 1.045 462 A HN 0.907 nan 8.150 nan 0.000 0.489 463 G N 0.078 108.812 108.800 -0.110 0.000 2.543 463 G HA2 0.506 4.431 3.960 -0.057 0.000 0.267 463 G HA3 0.506 4.431 3.960 -0.057 0.000 0.267 463 G C -0.393 174.415 174.900 -0.155 0.000 1.406 463 G CA -0.789 44.213 45.100 -0.164 0.000 1.048 463 G HN 0.481 nan 8.290 nan 0.000 0.548 464 F N 0.236 120.126 119.950 -0.100 0.000 2.602 464 F HA 0.437 4.936 4.527 -0.046 0.000 0.367 464 F C 0.983 176.695 175.800 -0.147 0.000 1.126 464 F CA 1.197 59.127 58.000 -0.117 0.000 1.321 464 F CB 0.498 39.449 39.000 -0.083 0.000 1.094 464 F HN 0.611 nan 8.300 nan 0.000 0.594 465 E N 3.080 123.281 120.200 0.001 0.000 2.321 465 E HA 0.665 4.981 4.350 -0.057 0.000 0.281 465 E C -1.723 174.544 176.600 -0.555 0.000 0.910 465 E CA -0.762 55.445 56.400 -0.322 0.000 0.770 465 E CB 1.233 30.704 29.700 -0.381 0.000 1.225 465 E HN 0.502 nan 8.360 nan 0.000 0.417 466 I N 2.555 122.762 120.570 -0.606 0.000 2.418 466 I HA 0.728 4.864 4.170 -0.057 0.000 0.287 466 I C -0.715 175.095 176.117 -0.511 0.000 1.008 466 I CA -0.448 60.577 61.300 -0.458 0.000 1.104 466 I CB 1.150 39.029 38.000 -0.203 0.000 1.264 466 I HN 0.649 nan 8.210 nan 0.000 0.438 467 F N 2.448 122.434 119.950 0.061 0.000 2.629 467 F HA 0.452 4.938 4.527 -0.068 0.000 0.386 467 F C 1.450 177.296 175.800 0.077 0.000 1.135 467 F CA -0.779 57.267 58.000 0.076 0.000 1.116 467 F CB 0.245 39.309 39.000 0.107 0.000 1.426 467 F HN 0.309 nan 8.300 nan 0.000 0.501 468 D N -0.219 120.388 120.400 0.344 0.000 2.117 468 D HA -0.124 4.482 4.640 -0.057 0.000 0.197 468 D C -0.275 176.209 176.300 0.307 0.000 0.987 468 D CA 1.841 55.988 54.000 0.244 0.000 0.829 468 D CB -0.024 40.902 40.800 0.209 0.000 0.961 468 D HN 0.190 nan 8.370 nan 0.000 0.460 469 F N 0.877 120.946 119.950 0.198 0.000 2.518 469 F HA 0.356 4.848 4.527 -0.058 0.000 0.323 469 F C -1.072 174.896 175.800 0.281 0.000 1.129 469 F CA -0.969 57.145 58.000 0.189 0.000 0.920 469 F CB 1.192 40.277 39.000 0.142 0.000 1.160 469 F HN -0.318 nan 8.300 nan 0.000 0.440 470 N N 4.571 123.110 118.700 -0.269 0.000 2.314 470 N HA 0.410 5.116 4.740 -0.057 0.000 0.294 470 N C -1.188 174.256 175.510 -0.110 0.000 1.029 470 N CA -0.438 52.632 53.050 0.033 0.000 0.845 470 N CB 2.202 40.837 38.487 0.247 0.000 1.321 470 N HN 0.580 nan 8.380 nan 0.000 0.481 471 S N 0.175 115.950 115.700 0.126 0.000 3.081 471 S HA 0.369 4.805 4.470 -0.057 0.000 0.316 471 S C 0.694 175.371 174.600 0.128 0.000 1.089 471 S CA -0.514 57.886 58.200 0.334 0.000 0.897 471 S CB 0.271 63.722 63.200 0.418 0.000 1.358 471 S HN 0.444 nan 8.310 nan 0.000 0.678 472 F N 2.301 121.946 119.950 -0.508 0.000 2.115 472 F HA -0.153 4.344 4.527 -0.049 0.000 0.300 472 F C 1.874 177.353 175.800 -0.535 0.000 1.092 472 F CA 2.659 59.961 58.000 -1.163 0.000 1.245 472 F CB -0.562 37.623 39.000 -1.358 0.000 0.995 472 F HN 0.616 nan 8.300 nan 0.000 0.481 473 E N -0.002 120.034 120.200 -0.272 0.000 2.058 473 E HA -0.269 4.046 4.350 -0.057 0.000 0.194 473 E C 2.083 178.548 176.600 -0.225 0.000 0.997 473 E CA 1.858 58.115 56.400 -0.238 0.000 0.801 473 E CB -0.485 29.193 29.700 -0.037 0.000 0.746 473 E HN 0.438 nan 8.360 nan 0.000 0.450 474 Q N 0.342 120.098 119.800 -0.073 0.000 2.046 474 Q HA -0.028 4.278 4.340 -0.057 0.000 0.200 474 Q C 2.203 178.138 176.000 -0.110 0.000 0.975 474 Q CA 0.853 56.674 55.803 0.031 0.000 0.836 474 Q CB -0.397 28.503 28.738 0.270 0.000 0.896 474 Q HN 0.263 nan 8.270 nan 0.000 0.428 475 L N -0.195 120.837 121.223 -0.320 0.000 2.081 475 L HA -0.300 4.006 4.340 -0.057 0.000 0.212 475 L C 1.786 178.491 176.870 -0.275 0.000 1.080 475 L CA 1.447 56.068 54.840 -0.365 0.000 0.754 475 L CB -0.289 41.454 42.059 -0.527 0.000 0.893 475 L HN 0.415 nan 8.230 nan 0.000 0.433 476 C N -0.254 118.751 119.300 -0.491 0.000 2.453 476 C HA -0.161 4.265 4.460 -0.057 0.000 0.277 476 C C 2.661 177.441 174.990 -0.350 0.000 1.262 476 C CA 0.227 58.934 59.018 -0.519 0.000 1.718 476 C CB -0.679 26.593 27.740 -0.781 0.000 2.031 476 C HN 0.508 nan 8.230 nan 0.000 0.480 477 I N 1.823 122.230 120.570 -0.272 0.000 2.202 477 I HA -0.127 4.009 4.170 -0.057 0.000 0.242 477 I C 2.117 178.055 176.117 -0.298 0.000 1.091 477 I CA 1.625 62.789 61.300 -0.227 0.000 1.368 477 I CB -1.673 36.240 38.000 -0.145 0.000 1.058 477 I HN 0.400 nan 8.210 nan 0.000 0.410 478 N N 0.786 119.336 118.700 -0.250 0.000 2.084 478 N HA -0.243 4.463 4.740 -0.057 0.000 0.190 478 N C 1.947 177.339 175.510 -0.198 0.000 1.030 478 N CA 1.252 54.103 53.050 -0.331 0.000 0.849 478 N CB -0.892 37.458 38.487 -0.228 0.000 1.012 478 N HN 0.371 nan 8.380 nan 0.000 0.423 479 Y N 2.338 122.547 120.300 -0.151 0.000 2.193 479 Y HA -0.202 4.318 4.550 -0.049 0.000 0.285 479 Y C 2.094 177.946 175.900 -0.081 0.000 1.166 479 Y CA 1.524 59.603 58.100 -0.034 0.000 1.181 479 Y CB -0.952 37.485 38.460 -0.038 0.000 0.976 479 Y HN 0.006 nan 8.280 nan 0.000 0.520 480 T N 1.062 115.399 114.554 -0.362 0.000 2.674 480 T HA -0.196 4.120 4.350 -0.057 0.000 0.265 480 T C 1.747 176.186 174.700 -0.435 0.000 1.039 480 T CA 1.599 63.429 62.100 -0.450 0.000 1.150 480 T CB -0.385 68.305 68.868 -0.297 0.000 0.864 480 T HN 0.427 nan 8.240 nan 0.000 0.427 481 N N 0.663 119.041 118.700 -0.536 0.000 2.289 481 N HA -0.099 4.607 4.740 -0.057 0.000 0.184 481 N C 1.950 177.209 175.510 -0.418 0.000 1.016 481 N CA 0.877 53.525 53.050 -0.670 0.000 0.872 481 N CB -0.163 37.494 38.487 -1.383 0.000 0.973 481 N HN 0.428 nan 8.380 nan 0.000 0.433 482 E N 1.349 121.425 120.200 -0.206 0.000 2.031 482 E HA -0.038 4.278 4.350 -0.057 0.000 0.193 482 E C 1.884 178.528 176.600 0.073 0.000 0.994 482 E CA 1.090 57.583 56.400 0.156 0.000 0.800 482 E CB 0.076 29.976 29.700 0.333 0.000 0.752 482 E HN 0.196 nan 8.360 nan 0.000 0.447 483 R N 0.095 120.581 120.500 -0.022 0.000 2.152 483 R HA -0.096 4.210 4.340 -0.057 0.000 0.232 483 R C 2.442 178.751 176.300 0.014 0.000 1.117 483 R CA 0.787 56.888 56.100 0.002 0.000 0.981 483 R CB -0.462 29.766 30.300 -0.121 0.000 0.870 483 R HN 0.313 nan 8.270 nan 0.000 0.451 484 L N 0.577 121.755 121.223 -0.076 0.000 2.072 484 L HA -0.166 4.140 4.340 -0.057 0.000 0.205 484 L C 2.717 179.661 176.870 0.123 0.000 1.079 484 L CA 1.087 55.910 54.840 -0.029 0.000 0.752 484 L CB -0.409 41.566 42.059 -0.140 0.000 0.906 484 L HN 0.134 nan 8.230 nan 0.000 0.436 485 Q N 0.179 120.001 119.800 0.036 0.000 2.014 485 Q HA -0.302 4.004 4.340 -0.057 0.000 0.207 485 Q C 2.123 178.195 176.000 0.121 0.000 0.993 485 Q CA 1.864 57.662 55.803 -0.010 0.000 0.850 485 Q CB -0.417 28.224 28.738 -0.160 0.000 0.916 485 Q HN 0.507 nan 8.270 nan 0.000 0.417 486 Q N -0.973 118.923 119.800 0.160 0.000 2.133 486 Q HA -0.209 4.096 4.340 -0.057 0.000 0.208 486 Q C 1.932 178.142 176.000 0.350 0.000 0.991 486 Q CA 1.654 57.594 55.803 0.229 0.000 0.867 486 Q CB -0.269 28.619 28.738 0.250 0.000 0.911 486 Q HN 0.298 nan 8.270 nan 0.000 0.417 487 F N 0.147 120.232 119.950 0.225 0.000 2.051 487 F HA -0.247 4.243 4.527 -0.062 0.000 0.296 487 F C 1.923 177.906 175.800 0.305 0.000 1.122 487 F CA 1.586 59.699 58.000 0.188 0.000 1.201 487 F CB -0.721 38.198 39.000 -0.136 0.000 0.978 487 F HN 0.082 nan 8.300 nan 0.000 0.472 488 F N 1.403 121.394 119.950 0.068 0.000 2.192 488 F HA -0.279 4.217 4.527 -0.050 0.000 0.301 488 F C 2.056 177.839 175.800 -0.029 0.000 1.079 488 F CA 1.965 59.934 58.000 -0.053 0.000 1.303 488 F CB -0.600 38.360 39.000 -0.067 0.000 1.024 488 F HN 0.004 nan 8.300 nan 0.000 0.494 489 N N -0.475 118.332 118.700 0.178 0.000 2.109 489 N HA -0.214 4.492 4.740 -0.057 0.000 0.188 489 N C 2.078 177.608 175.510 0.033 0.000 1.034 489 N CA 1.501 54.605 53.050 0.091 0.000 0.846 489 N CB -1.182 37.352 38.487 0.079 0.000 1.010 489 N HN 0.411 nan 8.380 nan 0.000 0.425 490 H N 0.808 119.856 119.070 -0.037 0.000 2.394 490 H HA -0.172 4.350 4.556 -0.058 0.000 0.297 490 H C 1.494 176.740 175.328 -0.137 0.000 1.113 490 H CA 1.721 57.721 56.048 -0.080 0.000 1.277 490 H CB -0.116 29.660 29.762 0.024 0.000 1.370 490 H HN 0.408 nan 8.280 nan 0.000 0.506 491 H N -0.902 118.152 119.070 -0.027 0.000 2.403 491 H HA -0.055 4.469 4.556 -0.053 0.000 0.298 491 H C 2.427 177.643 175.328 -0.186 0.000 1.059 491 H CA 0.984 56.966 56.048 -0.110 0.000 1.363 491 H CB 0.325 29.951 29.762 -0.226 0.000 1.410 491 H HN 0.304 nan 8.280 nan 0.000 0.528 492 M N 0.107 119.614 119.600 -0.156 0.000 2.117 492 M HA -0.151 4.294 4.480 -0.057 0.000 0.262 492 M C 2.300 178.548 176.300 -0.086 0.000 1.065 492 M CA 1.020 56.237 55.300 -0.138 0.000 1.114 492 M CB -1.342 31.225 32.600 -0.056 0.000 1.361 492 M HN 0.171 nan 8.290 nan 0.000 0.408 493 F N 1.039 120.894 119.950 -0.158 0.000 2.216 493 F HA -0.185 4.307 4.527 -0.059 0.000 0.300 493 F C 1.847 177.411 175.800 -0.392 0.000 1.085 493 F CA 1.154 58.988 58.000 -0.277 0.000 1.326 493 F CB -0.090 38.728 39.000 -0.304 0.000 1.027 493 F HN 0.004 nan 8.300 nan 0.000 0.497 494 I N 0.488 120.888 120.570 -0.283 0.000 2.353 494 I HA -0.224 3.912 4.170 -0.057 0.000 0.248 494 I C 2.317 178.197 176.117 -0.395 0.000 1.119 494 I CA 1.089 62.173 61.300 -0.359 0.000 1.417 494 I CB -1.447 36.415 38.000 -0.231 0.000 1.078 494 I HN 0.267 nan 8.210 nan 0.000 0.421 495 L N 0.118 121.147 121.223 -0.324 0.000 2.217 495 L HA -0.146 4.160 4.340 -0.057 0.000 0.211 495 L C 2.508 179.115 176.870 -0.438 0.000 1.107 495 L CA 0.732 55.398 54.840 -0.290 0.000 0.783 495 L CB -0.541 41.402 42.059 -0.194 0.000 0.919 495 L HN 0.163 nan 8.230 nan 0.000 0.442 496 E N 1.090 120.895 120.200 -0.659 0.000 2.021 496 E HA -0.251 4.064 4.350 -0.057 0.000 0.200 496 E C 2.166 178.063 176.600 -1.171 0.000 1.015 496 E CA 1.664 57.477 56.400 -0.978 0.000 0.824 496 E CB -0.208 28.686 29.700 -1.344 0.000 0.762 496 E HN 0.422 nan 8.360 nan 0.000 0.454 497 Q N -0.833 118.274 119.800 -1.157 0.000 2.364 497 Q HA -0.143 4.162 4.340 -0.057 0.000 0.209 497 Q C 2.042 177.771 176.000 -0.451 0.000 0.977 497 Q CA 1.428 56.707 55.803 -0.874 0.000 0.885 497 Q CB -0.203 28.144 28.738 -0.652 0.000 0.941 497 Q HN 0.532 nan 8.270 nan 0.000 0.464 498 E N 1.404 121.371 120.200 -0.389 0.000 2.347 498 E HA -0.154 4.162 4.350 -0.057 0.000 0.196 498 E C 1.546 178.051 176.600 -0.159 0.000 1.008 498 E CA 0.849 57.115 56.400 -0.223 0.000 0.852 498 E CB -0.095 29.490 29.700 -0.191 0.000 0.783 498 E HN 0.262 nan 8.360 nan 0.000 0.505 499 E N -0.638 119.453 120.200 -0.181 0.000 2.127 499 E HA 0.031 4.347 4.350 -0.057 0.000 0.191 499 E C 1.252 177.894 176.600 0.070 0.000 0.964 499 E CA 0.265 56.656 56.400 -0.015 0.000 0.832 499 E CB -0.206 29.544 29.700 0.083 0.000 0.790 499 E HN 0.643 nan 8.360 nan 0.000 0.465 500 Y N 1.212 121.405 120.300 -0.178 0.000 2.715 500 Y HA 0.001 4.518 4.550 -0.056 0.000 0.332 500 Y C 1.360 177.135 175.900 -0.209 0.000 1.213 500 Y CA 0.485 58.442 58.100 -0.238 0.000 1.304 500 Y CB -0.402 37.983 38.460 -0.126 0.000 1.041 500 Y HN 0.028 nan 8.280 nan 0.000 0.502 501 K N -1.277 119.108 120.400 -0.026 0.000 2.590 501 K HA 0.058 4.344 4.320 -0.057 0.000 0.218 501 K C 1.584 178.149 176.600 -0.059 0.000 1.536 501 K CA -0.086 56.167 56.287 -0.057 0.000 1.013 501 K CB 0.549 33.013 32.500 -0.060 0.000 1.265 501 K HN -0.025 nan 8.250 nan 0.000 0.603 502 K N 1.708 122.079 120.400 -0.048 0.000 2.432 502 K HA -0.016 4.269 4.320 -0.057 0.000 0.196 502 K C 0.661 177.242 176.600 -0.032 0.000 1.038 502 K CA 1.020 57.286 56.287 -0.034 0.000 0.986 502 K CB 0.452 32.940 32.500 -0.019 0.000 0.782 502 K HN 0.074 nan 8.250 nan 0.000 0.485 503 E N -0.981 119.182 120.200 -0.061 0.000 2.641 503 E HA 0.076 4.391 4.350 -0.057 0.000 0.224 503 E C 0.302 176.831 176.600 -0.119 0.000 0.951 503 E CA 0.359 56.714 56.400 -0.075 0.000 1.102 503 E CB 1.323 30.968 29.700 -0.092 0.000 1.091 503 E HN 0.383 nan 8.360 nan 0.000 0.507 504 G N 2.838 111.566 108.800 -0.120 0.000 2.273 504 G HA2 -0.267 3.658 3.960 -0.057 0.000 0.280 504 G HA3 -0.267 3.658 3.960 -0.057 0.000 0.280 504 G C 0.465 175.246 174.900 -0.199 0.000 1.047 504 G CA 0.560 45.582 45.100 -0.129 0.000 0.869 504 G HN 0.356 nan 8.290 nan 0.000 0.502 505 I N -0.749 119.650 120.570 -0.284 0.000 3.207 505 I HA 0.592 4.728 4.170 -0.057 0.000 0.343 505 I C 1.190 177.045 176.117 -0.436 0.000 1.378 505 I CA -0.527 60.506 61.300 -0.445 0.000 1.004 505 I CB 0.411 37.982 38.000 -0.715 0.000 1.836 505 I HN 0.292 nan 8.210 nan 0.000 0.513 506 A N 1.599 124.271 122.820 -0.246 0.000 2.563 506 A HA 0.055 4.341 4.320 -0.057 0.000 0.256 506 A C -0.393 177.080 177.584 -0.186 0.000 1.056 506 A CA 0.441 52.406 52.037 -0.120 0.000 0.775 506 A CB -0.191 18.767 19.000 -0.070 0.000 0.973 506 A HN 0.668 nan 8.150 nan 0.000 0.516 507 W N 1.021 122.230 121.300 -0.151 0.000 2.225 507 W HA 0.542 5.169 4.660 -0.056 0.000 0.377 507 W C 0.956 177.479 176.519 0.008 0.000 1.418 507 W CA -0.065 57.192 57.345 -0.146 0.000 1.562 507 W CB 0.963 30.268 29.460 -0.259 0.000 1.297 507 W HN 0.843 nan 8.180 nan 0.000 0.686 508 E N 0.006 120.443 120.200 0.396 0.000 4.266 508 E HA 0.388 4.704 4.350 -0.057 0.000 0.262 508 E C -0.528 176.237 176.600 0.274 0.000 0.941 508 E CA -0.398 56.158 56.400 0.260 0.000 1.317 508 E CB -0.769 29.031 29.700 0.166 0.000 2.138 508 E HN 0.102 nan 8.360 nan 0.000 0.463 509 F N 2.655 122.725 119.950 0.200 0.000 2.471 509 F HA 0.525 5.018 4.527 -0.057 0.000 0.365 509 F C 0.680 176.548 175.800 0.114 0.000 1.095 509 F CA -0.336 57.763 58.000 0.164 0.000 1.174 509 F CB -0.898 38.168 39.000 0.110 0.000 1.105 509 F HN 0.213 nan 8.300 nan 0.000 0.535 510 I N 1.693 122.307 120.570 0.072 0.000 4.011 510 I HA 0.658 4.793 4.170 -0.057 0.000 0.258 510 I C 0.487 176.438 176.117 -0.277 0.000 1.393 510 I CA -0.364 60.829 61.300 -0.178 0.000 1.045 510 I CB 1.529 39.283 38.000 -0.410 0.000 1.523 510 I HN 0.621 nan 8.210 nan 0.000 0.613 511 D N 0.743 120.816 120.400 -0.545 0.000 2.473 511 D HA 0.594 5.200 4.640 -0.057 0.000 0.253 511 D C -1.043 174.940 176.300 -0.527 0.000 1.233 511 D CA -0.293 53.492 54.000 -0.358 0.000 0.908 511 D CB 1.032 41.702 40.800 -0.217 0.000 1.170 511 D HN 0.259 nan 8.370 nan 0.000 0.558 512 F N 0.507 120.460 119.950 0.005 0.000 2.990 512 F HA 0.672 5.167 4.527 -0.055 0.000 0.357 512 F C 1.903 177.699 175.800 -0.007 0.000 1.395 512 F CA -0.732 57.259 58.000 -0.014 0.000 1.087 512 F CB 0.566 39.550 39.000 -0.026 0.000 1.655 512 F HN 0.420 nan 8.300 nan 0.000 0.456 513 G N 1.736 110.713 108.800 0.294 0.000 2.452 513 G HA2 0.076 4.002 3.960 -0.057 0.000 0.290 513 G HA3 0.076 4.002 3.960 -0.057 0.000 0.290 513 G C 0.314 175.293 174.900 0.132 0.000 0.717 513 G CA 0.172 45.378 45.100 0.176 0.000 1.967 513 G HN 0.262 nan 8.290 nan 0.000 0.471 514 M N 0.813 120.479 119.600 0.109 0.000 2.638 514 M HA 0.135 4.580 4.480 -0.057 0.000 0.256 514 M C 1.475 177.823 176.300 0.081 0.000 1.282 514 M CA 0.394 55.742 55.300 0.081 0.000 1.155 514 M CB -0.160 32.474 32.600 0.055 0.000 1.345 514 M HN 0.288 nan 8.290 nan 0.000 0.523 515 D N 1.127 121.576 120.400 0.083 0.000 2.183 515 D HA -0.072 4.534 4.640 -0.057 0.000 0.203 515 D C 1.924 178.300 176.300 0.127 0.000 0.969 515 D CA 0.658 54.704 54.000 0.078 0.000 0.842 515 D CB 0.279 41.108 40.800 0.049 0.000 0.957 515 D HN 0.013 nan 8.370 nan 0.000 0.484 516 L N 0.591 121.914 121.223 0.166 0.000 1.988 516 L HA -0.110 4.196 4.340 -0.057 0.000 0.207 516 L C 1.968 178.946 176.870 0.180 0.000 1.071 516 L CA 1.724 56.693 54.840 0.215 0.000 0.744 516 L CB -0.773 41.425 42.059 0.231 0.000 0.893 516 L HN -0.019 nan 8.230 nan 0.000 0.433 517 Q N -1.042 118.844 119.800 0.144 0.000 2.234 517 Q HA -0.211 4.095 4.340 -0.057 0.000 0.206 517 Q C 2.197 178.263 176.000 0.109 0.000 0.980 517 Q CA 1.506 57.383 55.803 0.123 0.000 0.869 517 Q CB -0.242 28.554 28.738 0.095 0.000 0.912 517 Q HN 0.541 nan 8.270 nan 0.000 0.436 518 M N -1.375 118.285 119.600 0.100 0.000 2.132 518 M HA -0.193 4.253 4.480 -0.057 0.000 0.263 518 M C 2.420 178.771 176.300 0.085 0.000 1.065 518 M CA 0.937 56.285 55.300 0.080 0.000 1.122 518 M CB -0.391 32.251 32.600 0.069 0.000 1.365 518 M HN 0.302 nan 8.290 nan 0.000 0.411 519 C N 0.467 119.843 119.300 0.125 0.000 2.489 519 C HA -0.114 4.311 4.460 -0.057 0.000 0.279 519 C C 2.673 177.757 174.990 0.157 0.000 1.266 519 C CA 0.311 59.418 59.018 0.149 0.000 1.707 519 C CB -0.797 27.077 27.740 0.223 0.000 2.059 519 C HN 0.431 nan 8.230 nan 0.000 0.481 520 I N 1.520 122.209 120.570 0.199 0.000 2.087 520 I HA -0.221 3.914 4.170 -0.057 0.000 0.240 520 I C 2.054 178.235 176.117 0.107 0.000 1.054 520 I CA 2.137 63.571 61.300 0.223 0.000 1.311 520 I CB -1.829 36.307 38.000 0.227 0.000 1.024 520 I HN 0.369 nan 8.210 nan 0.000 0.402 521 D N 0.632 121.078 120.400 0.077 0.000 2.149 521 D HA -0.169 4.437 4.640 -0.057 0.000 0.198 521 D C 2.358 178.633 176.300 -0.042 0.000 0.990 521 D CA 0.586 54.603 54.000 0.028 0.000 0.839 521 D CB -0.274 40.550 40.800 0.039 0.000 0.948 521 D HN 0.208 nan 8.370 nan 0.000 0.460 522 L N 0.318 121.501 121.223 -0.066 0.000 2.079 522 L HA -0.162 4.143 4.340 -0.057 0.000 0.210 522 L C 1.847 178.555 176.870 -0.270 0.000 1.081 522 L CA 1.390 56.104 54.840 -0.210 0.000 0.752 522 L CB -0.144 41.818 42.059 -0.162 0.000 0.896 522 L HN 0.137 nan 8.230 nan 0.000 0.433 523 I N -0.689 119.780 120.570 -0.169 0.000 2.556 523 I HA -0.206 3.930 4.170 -0.057 0.000 0.251 523 I C 2.498 178.445 176.117 -0.283 0.000 1.105 523 I CA 0.999 62.162 61.300 -0.228 0.000 1.436 523 I CB -0.057 37.789 38.000 -0.257 0.000 1.139 523 I HN 0.294 nan 8.210 nan 0.000 0.438 524 E N 0.974 121.018 120.200 -0.260 0.000 2.166 524 E HA -0.005 4.311 4.350 -0.057 0.000 0.192 524 E C 0.757 177.335 176.600 -0.036 0.000 0.967 524 E CA -0.047 56.253 56.400 -0.168 0.000 0.840 524 E CB 0.200 29.856 29.700 -0.073 0.000 0.795 524 E HN 0.040 nan 8.360 nan 0.000 0.470 525 K N 1.633 122.026 120.400 -0.011 0.000 2.508 525 K HA -0.018 4.268 4.320 -0.057 0.000 0.273 525 K C -1.596 175.021 176.600 0.029 0.000 0.964 525 K CA -0.856 55.444 56.287 0.021 0.000 0.948 525 K CB 0.004 32.519 32.500 0.026 0.000 0.917 525 K HN -0.039 nan 8.250 nan 0.000 0.512 526 P HA -0.267 nan 4.420 nan 0.000 0.227 526 P C 1.018 178.351 177.300 0.056 0.000 1.141 526 P CA 1.828 64.957 63.100 0.048 0.000 0.964 526 P CB 0.110 31.838 31.700 0.046 0.000 0.784 527 M N -1.941 117.700 119.600 0.068 0.000 2.383 527 M HA 0.227 4.673 4.480 -0.057 0.000 0.247 527 M C 1.128 177.520 176.300 0.154 0.000 1.117 527 M CA -0.161 55.193 55.300 0.090 0.000 0.995 527 M CB -1.143 31.500 32.600 0.073 0.000 1.480 527 M HN -0.183 nan 8.290 nan 0.000 0.485 528 G N 0.708 109.560 108.800 0.085 0.000 2.711 528 G HA2 -0.055 3.870 3.960 -0.057 0.000 0.367 528 G HA3 -0.055 3.870 3.960 -0.057 0.000 0.367 528 G C 1.226 176.128 174.900 0.003 0.000 1.276 528 G CA -0.340 44.750 45.100 -0.017 0.000 1.193 528 G HN 0.382 nan 8.290 nan 0.000 0.704 529 I N -0.545 119.939 120.570 -0.142 0.000 2.163 529 I HA -0.142 3.993 4.170 -0.057 0.000 0.240 529 I C 2.777 178.977 176.117 0.139 0.000 1.081 529 I CA 0.957 62.219 61.300 -0.063 0.000 1.353 529 I CB -0.314 37.611 38.000 -0.124 0.000 1.054 529 I HN 0.326 nan 8.210 nan 0.000 0.407 530 L N -0.003 121.271 121.223 0.086 0.000 2.056 530 L HA -0.200 4.106 4.340 -0.057 0.000 0.207 530 L C 2.791 179.731 176.870 0.117 0.000 1.078 530 L CA 1.568 56.483 54.840 0.125 0.000 0.749 530 L CB -0.605 41.472 42.059 0.031 0.000 0.901 530 L HN 0.303 nan 8.230 nan 0.000 0.433 531 S N 0.153 115.902 115.700 0.082 0.000 2.399 531 S HA -0.166 4.269 4.470 -0.057 0.000 0.231 531 S C 1.957 176.626 174.600 0.114 0.000 1.022 531 S CA 1.001 59.252 58.200 0.087 0.000 0.983 531 S CB -0.226 63.016 63.200 0.069 0.000 0.803 531 S HN 0.312 nan 8.310 nan 0.000 0.480 532 I N 0.721 121.382 120.570 0.151 0.000 2.163 532 I HA -0.107 4.029 4.170 -0.057 0.000 0.240 532 I C 2.381 178.641 176.117 0.239 0.000 1.081 532 I CA 1.037 62.450 61.300 0.187 0.000 1.353 532 I CB -0.307 37.813 38.000 0.201 0.000 1.054 532 I HN 0.363 nan 8.210 nan 0.000 0.407 533 L N 0.911 122.308 121.223 0.290 0.000 2.042 533 L HA -0.227 4.078 4.340 -0.057 0.000 0.210 533 L C 2.219 179.070 176.870 -0.030 0.000 1.076 533 L CA 1.920 56.768 54.840 0.012 0.000 0.749 533 L CB -0.840 41.191 42.059 -0.048 0.000 0.893 533 L HN 0.215 nan 8.230 nan 0.000 0.432 534 E N -0.274 119.953 120.200 0.045 0.000 2.077 534 E HA -0.223 4.093 4.350 -0.057 0.000 0.193 534 E C 2.033 178.676 176.600 0.072 0.000 0.989 534 E CA 1.481 57.907 56.400 0.044 0.000 0.800 534 E CB -0.167 29.574 29.700 0.067 0.000 0.746 534 E HN 0.779 nan 8.360 nan 0.000 0.452 535 E N 0.923 121.189 120.200 0.110 0.000 2.482 535 E HA -0.124 4.192 4.350 -0.057 0.000 0.196 535 E C 1.603 178.353 176.600 0.250 0.000 1.047 535 E CA 1.000 57.503 56.400 0.172 0.000 0.869 535 E CB -0.294 29.504 29.700 0.163 0.000 0.836 535 E HN 0.095 nan 8.360 nan 0.000 0.520 536 E N -1.078 119.215 120.200 0.155 0.000 2.318 536 E HA 0.068 4.384 4.350 -0.057 0.000 0.193 536 E C 1.709 178.395 176.600 0.142 0.000 0.998 536 E CA 0.614 57.099 56.400 0.142 0.000 0.859 536 E CB -0.571 29.172 29.700 0.072 0.000 0.812 536 E HN 0.546 nan 8.360 nan 0.000 0.492 537 C N 0.820 120.161 119.300 0.068 0.000 2.466 537 C HA -0.019 4.407 4.460 -0.057 0.000 0.278 537 C C 2.580 177.609 174.990 0.065 0.000 1.288 537 C CA 0.972 60.005 59.018 0.026 0.000 1.722 537 C CB -0.968 26.755 27.740 -0.029 0.000 2.017 537 C HN 0.639 nan 8.230 nan 0.000 0.488 538 M N -1.268 118.374 119.600 0.071 0.000 2.623 538 M HA -0.028 4.418 4.480 -0.057 0.000 0.258 538 M C -0.543 175.653 176.300 -0.173 0.000 1.067 538 M CA 1.645 56.916 55.300 -0.049 0.000 1.068 538 M CB -0.596 31.948 32.600 -0.093 0.000 1.409 538 M HN 0.157 nan 8.290 nan 0.000 0.504 539 F N 1.799 121.752 119.950 0.005 0.000 2.411 539 F HA 0.420 4.913 4.527 -0.058 0.000 0.352 539 F C -1.799 174.007 175.800 0.009 0.000 1.123 539 F CA -2.244 55.763 58.000 0.012 0.000 1.044 539 F CB 1.058 40.070 39.000 0.020 0.000 1.135 539 F HN -0.077 nan 8.300 nan 0.000 0.461 540 P HA -0.048 nan 4.420 nan 0.000 0.225 540 P C 1.496 178.860 177.300 0.106 0.000 1.156 540 P CA 1.074 64.225 63.100 0.086 0.000 0.787 540 P CB 0.115 31.842 31.700 0.045 0.000 0.802 541 K N 0.634 121.126 120.400 0.154 0.000 2.057 541 K HA 0.194 4.480 4.320 -0.057 0.000 0.206 541 K C 1.449 178.109 176.600 0.101 0.000 1.050 541 K CA 1.083 57.443 56.287 0.123 0.000 0.935 541 K CB -1.566 31.019 32.500 0.143 0.000 0.715 541 K HN 0.331 nan 8.250 nan 0.000 0.439 542 A N 2.114 125.008 122.820 0.123 0.000 2.645 542 A HA 0.349 4.635 4.320 -0.057 0.000 0.233 542 A C 0.213 177.844 177.584 0.079 0.000 1.100 542 A CA 0.889 52.979 52.037 0.088 0.000 0.793 542 A CB -0.195 18.867 19.000 0.103 0.000 1.028 542 A HN 0.857 nan 8.150 nan 0.000 0.516 543 D N -1.691 118.763 120.400 0.089 0.000 2.692 543 D HA 0.235 4.840 4.640 -0.057 0.000 0.290 543 D C -0.501 175.887 176.300 0.147 0.000 1.281 543 D CA -0.488 53.569 54.000 0.096 0.000 0.804 543 D CB -0.247 40.602 40.800 0.081 0.000 1.331 543 D HN 0.216 nan 8.370 nan 0.000 0.432 544 D N -0.583 119.907 120.400 0.150 0.000 2.354 544 D HA -0.113 4.493 4.640 -0.057 0.000 0.216 544 D C 1.158 177.584 176.300 0.209 0.000 0.970 544 D CA 0.945 55.069 54.000 0.207 0.000 0.905 544 D CB 0.322 41.229 40.800 0.178 0.000 0.903 544 D HN 0.338 nan 8.370 nan 0.000 0.508 545 K N -0.040 120.453 120.400 0.154 0.000 2.287 545 K HA -0.001 4.285 4.320 -0.057 0.000 0.199 545 K C 1.994 178.657 176.600 0.105 0.000 1.061 545 K CA 0.435 56.794 56.287 0.119 0.000 0.976 545 K CB 0.378 32.925 32.500 0.078 0.000 0.898 545 K HN 0.067 nan 8.250 nan 0.000 0.492 546 S N 0.361 116.127 115.700 0.109 0.000 2.428 546 S HA -0.117 4.318 4.470 -0.057 0.000 0.230 546 S C 1.791 176.469 174.600 0.131 0.000 1.014 546 S CA 0.470 58.719 58.200 0.082 0.000 0.957 546 S CB -0.436 62.795 63.200 0.051 0.000 0.784 546 S HN 0.315 nan 8.310 nan 0.000 0.499 547 F N 2.564 122.527 119.950 0.021 0.000 2.128 547 F HA 0.103 4.595 4.527 -0.059 0.000 0.295 547 F C 2.676 178.492 175.800 0.026 0.000 1.100 547 F CA 1.511 59.521 58.000 0.017 0.000 1.260 547 F CB -0.909 38.107 39.000 0.026 0.000 1.009 547 F HN 0.281 nan 8.300 nan 0.000 0.476 548 Q N -0.017 119.712 119.800 -0.118 0.000 2.124 548 Q HA -0.208 4.098 4.340 -0.057 0.000 0.202 548 Q C 1.582 177.605 176.000 0.039 0.000 0.977 548 Q CA 2.098 57.821 55.803 -0.134 0.000 0.850 548 Q CB -0.246 28.561 28.738 0.116 0.000 0.901 548 Q HN 0.372 nan 8.270 nan 0.000 0.429 549 D N 0.278 120.714 120.400 0.061 0.000 2.103 549 D HA -0.102 4.503 4.640 -0.057 0.000 0.199 549 D C 1.715 178.045 176.300 0.050 0.000 0.978 549 D CA 0.704 54.759 54.000 0.092 0.000 0.829 549 D CB -0.115 40.708 40.800 0.038 0.000 0.981 549 D HN 0.038 nan 8.370 nan 0.000 0.464 550 K N 0.738 121.132 120.400 -0.010 0.000 2.360 550 K HA -0.064 4.222 4.320 -0.057 0.000 0.201 550 K C 2.053 178.589 176.600 -0.107 0.000 1.046 550 K CA 0.254 56.518 56.287 -0.039 0.000 0.940 550 K CB -0.321 32.178 32.500 -0.002 0.000 0.748 550 K HN 0.260 nan 8.250 nan 0.000 0.465 551 L N -1.121 119.997 121.223 -0.176 0.000 2.071 551 L HA -0.150 4.156 4.340 -0.057 0.000 0.201 551 L C 2.092 178.904 176.870 -0.097 0.000 1.076 551 L CA 1.021 55.688 54.840 -0.287 0.000 0.755 551 L CB -0.453 41.270 42.059 -0.560 0.000 0.915 551 L HN 0.091 nan 8.230 nan 0.000 0.445 552 Y N 0.157 120.508 120.300 0.086 0.000 2.165 552 Y HA -0.339 4.177 4.550 -0.056 0.000 0.286 552 Y C 2.764 178.687 175.900 0.039 0.000 1.155 552 Y CA 1.573 59.777 58.100 0.173 0.000 1.164 552 Y CB -0.456 38.024 38.460 0.035 0.000 0.978 552 Y HN 0.223 nan 8.280 nan 0.000 0.513 553 Q N 0.068 119.944 119.800 0.125 0.000 2.197 553 Q HA -0.257 4.049 4.340 -0.057 0.000 0.211 553 Q C 1.710 177.671 176.000 -0.065 0.000 0.993 553 Q CA 2.058 57.871 55.803 0.017 0.000 0.883 553 Q CB -0.138 28.588 28.738 -0.020 0.000 0.916 553 Q HN 0.537 nan 8.270 nan 0.000 0.418 554 N N -2.101 116.474 118.700 -0.209 0.000 2.432 554 N HA -0.012 4.694 4.740 -0.057 0.000 0.174 554 N C 0.708 175.926 175.510 -0.487 0.000 1.037 554 N CA 0.801 53.588 53.050 -0.438 0.000 0.892 554 N CB 0.303 38.338 38.487 -0.753 0.000 1.049 554 N HN 0.422 nan 8.380 nan 0.000 0.442 555 H N -0.900 118.207 119.070 0.061 0.000 3.046 555 H HA 0.249 4.771 4.556 -0.056 0.000 0.262 555 H C 0.005 175.561 175.328 0.379 0.000 1.044 555 H CA -0.431 55.710 56.048 0.155 0.000 1.209 555 H CB 0.396 30.101 29.762 -0.095 0.000 1.507 555 H HN -0.013 nan 8.280 nan 0.000 0.507 556 M N 1.489 121.345 119.600 0.428 0.000 2.356 556 M HA 0.195 4.641 4.480 -0.057 0.000 0.348 556 M C 1.259 177.653 176.300 0.156 0.000 1.595 556 M CA 0.659 56.101 55.300 0.237 0.000 1.095 556 M CB -0.313 32.443 32.600 0.260 0.000 1.963 556 M HN 0.539 nan 8.290 nan 0.000 0.459 557 G N 3.810 112.683 108.800 0.121 0.000 2.212 557 G HA2 -0.272 3.653 3.960 -0.057 0.000 0.266 557 G HA3 -0.272 3.653 3.960 -0.057 0.000 0.266 557 G C 0.971 175.924 174.900 0.089 0.000 0.978 557 G CA 0.451 45.601 45.100 0.083 0.000 0.632 557 G HN 0.618 nan 8.290 nan 0.000 0.537 558 K N 0.037 120.511 120.400 0.124 0.000 2.358 558 K HA 0.178 4.464 4.320 -0.057 0.000 0.200 558 K C 0.348 177.023 176.600 0.124 0.000 1.030 558 K CA 0.047 56.398 56.287 0.105 0.000 1.097 558 K CB 0.379 32.934 32.500 0.092 0.000 0.862 558 K HN 0.441 nan 8.250 nan 0.000 0.534 559 N N 0.612 119.406 118.700 0.157 0.000 2.578 559 N HA 0.031 4.737 4.740 -0.057 0.000 0.282 559 N C 0.299 175.899 175.510 0.150 0.000 1.119 559 N CA -0.034 53.101 53.050 0.141 0.000 0.948 559 N CB 1.249 39.825 38.487 0.148 0.000 1.546 559 N HN -0.058 nan 8.380 nan 0.000 0.525 560 R N 2.963 123.517 120.500 0.089 0.000 2.328 560 R HA 0.087 4.393 4.340 -0.057 0.000 0.207 560 R C 0.975 177.316 176.300 0.069 0.000 1.056 560 R CA 1.046 57.181 56.100 0.057 0.000 1.016 560 R CB -0.074 30.225 30.300 -0.002 0.000 0.872 560 R HN 0.392 nan 8.270 nan 0.000 0.471 561 M N -0.088 119.593 119.600 0.135 0.000 2.419 561 M HA 0.095 4.541 4.480 -0.057 0.000 0.264 561 M C 0.081 176.635 176.300 0.424 0.000 1.082 561 M CA 0.418 55.857 55.300 0.232 0.000 1.119 561 M CB -0.426 32.269 32.600 0.159 0.000 1.398 561 M HN 0.077 nan 8.290 nan 0.000 0.453 562 F N 3.116 123.142 119.950 0.127 0.000 2.375 562 F HA 0.348 4.840 4.527 -0.058 0.000 0.362 562 F C 0.211 176.093 175.800 0.138 0.000 1.129 562 F CA -0.972 57.088 58.000 0.100 0.000 1.154 562 F CB 0.278 39.279 39.000 0.001 0.000 1.205 562 F HN 0.003 nan 8.300 nan 0.000 0.513 563 T N 2.630 117.198 114.554 0.023 0.000 2.881 563 T HA 0.657 4.973 4.350 -0.057 0.000 0.290 563 T C -0.239 174.403 174.700 -0.096 0.000 1.000 563 T CA -0.676 61.395 62.100 -0.048 0.000 0.978 563 T CB 1.061 70.033 68.868 0.173 0.000 0.997 563 T HN 0.825 nan 8.240 nan 0.000 0.443 564 K N 3.342 123.697 120.400 -0.076 0.000 2.591 564 K HA 0.274 4.560 4.320 -0.057 0.000 0.280 564 K C -2.093 174.516 176.600 0.016 0.000 0.964 564 K CA -0.590 55.712 56.287 0.026 0.000 1.014 564 K CB -1.504 31.008 32.500 0.019 0.000 0.877 564 K HN 0.800 nan 8.250 nan 0.000 0.502 565 P HA 0.043 nan 4.420 nan 0.000 0.261 565 P C 0.633 177.924 177.300 -0.015 0.000 1.183 565 P CA 0.490 63.590 63.100 -0.001 0.000 0.761 565 P CB 0.704 32.416 31.700 0.021 0.000 0.785 566 G N 2.751 111.531 108.800 -0.033 0.000 2.935 566 G HA2 0.494 4.420 3.960 -0.057 0.000 0.157 566 G HA3 0.494 4.420 3.960 -0.057 0.000 0.157 566 G C -0.233 174.655 174.900 -0.020 0.000 1.712 566 G CA 0.044 45.129 45.100 -0.024 0.000 1.071 566 G HN 0.744 nan 8.290 nan 0.000 0.539 567 K N 0.147 120.534 120.400 -0.021 0.000 2.378 567 K HA 0.695 4.981 4.320 -0.057 0.000 0.252 567 K C -2.564 174.027 176.600 -0.016 0.000 0.931 567 K CA -1.501 54.777 56.287 -0.015 0.000 0.794 567 K CB 0.639 33.132 32.500 -0.012 0.000 1.181 567 K HN 0.471 nan 8.250 nan 0.000 0.425 568 P HA 0.060 nan 4.420 nan 0.000 0.260 568 P C 0.442 177.736 177.300 -0.011 0.000 1.147 568 P CA 1.369 64.467 63.100 -0.004 0.000 0.758 568 P CB 0.540 32.244 31.700 0.006 0.000 0.744 569 T N -0.170 114.376 114.554 -0.014 0.000 3.231 569 T HA 0.549 4.865 4.350 -0.057 0.000 0.292 569 T C 0.546 175.236 174.700 -0.015 0.000 1.001 569 T CA 0.346 62.434 62.100 -0.021 0.000 0.920 569 T CB 0.093 68.941 68.868 -0.033 0.000 1.140 569 T HN 0.670 nan 8.240 nan 0.000 0.525 570 R N 1.613 122.112 120.500 -0.002 0.000 2.979 570 R HA 0.654 4.960 4.340 -0.057 0.000 0.245 570 R C -3.543 172.771 176.300 0.023 0.000 1.104 570 R CA -0.983 55.122 56.100 0.009 0.000 1.056 570 R CB -0.894 29.416 30.300 0.015 0.000 1.265 570 R HN 0.120 nan 8.270 nan 0.000 0.470 571 P HA 0.227 nan 4.420 nan 0.000 0.271 571 P C 0.678 178.004 177.300 0.043 0.000 1.233 571 P CA 1.297 64.414 63.100 0.027 0.000 0.789 571 P CB 0.479 32.191 31.700 0.020 0.000 0.951 572 N N -1.129 117.598 118.700 0.044 0.000 2.753 572 N HA -0.272 4.434 4.740 -0.057 0.000 0.251 572 N C 0.531 176.092 175.510 0.086 0.000 1.097 572 N CA 1.485 54.569 53.050 0.057 0.000 0.786 572 N CB -2.602 35.918 38.487 0.055 0.000 1.137 572 N HN 0.738 nan 8.380 nan 0.000 0.566 573 Q N 0.455 120.305 119.800 0.083 0.000 2.388 573 Q HA 0.415 4.721 4.340 -0.057 0.000 0.246 573 Q C 1.377 177.464 176.000 0.145 0.000 1.246 573 Q CA 0.391 56.259 55.803 0.108 0.000 0.895 573 Q CB -0.494 28.285 28.738 0.068 0.000 1.510 573 Q HN 0.865 nan 8.270 nan 0.000 0.503 574 G N 4.562 113.498 108.800 0.226 0.000 2.794 574 G HA2 0.027 3.953 3.960 -0.057 0.000 0.249 574 G HA3 0.027 3.953 3.960 -0.057 0.000 0.249 574 G C -2.094 173.013 174.900 0.346 0.000 1.236 574 G CA -1.009 44.275 45.100 0.305 0.000 0.880 574 G HN 0.539 nan 8.290 nan 0.000 0.586 575 P HA 0.266 nan 4.420 nan 0.000 0.266 575 P C -0.454 177.027 177.300 0.301 0.000 1.180 575 P CA 0.455 63.758 63.100 0.338 0.000 0.765 575 P CB 0.654 32.601 31.700 0.411 0.000 0.806 576 A N 1.796 124.760 122.820 0.240 0.000 2.455 576 A HA 0.449 4.735 4.320 -0.057 0.000 0.300 576 A C 0.114 177.859 177.584 0.268 0.000 1.040 576 A CA -0.547 51.587 52.037 0.163 0.000 0.697 576 A CB 0.739 19.752 19.000 0.021 0.000 1.265 576 A HN 0.701 nan 8.150 nan 0.000 0.407 577 H N 1.089 120.168 119.070 0.015 0.000 2.729 577 H HA 0.296 4.818 4.556 -0.056 0.000 0.263 577 H C -0.255 175.253 175.328 0.299 0.000 0.961 577 H CA 0.983 57.124 56.048 0.155 0.000 1.217 577 H CB 0.720 30.588 29.762 0.177 0.000 1.447 577 H HN 0.737 nan 8.280 nan 0.000 0.496 578 F N -0.638 119.409 119.950 0.162 0.000 2.807 578 F HA 0.530 5.023 4.527 -0.057 0.000 0.316 578 F C -2.017 173.808 175.800 0.041 0.000 1.162 578 F CA -1.211 56.832 58.000 0.072 0.000 0.910 578 F CB 1.695 40.785 39.000 0.150 0.000 1.314 578 F HN -0.319 nan 8.300 nan 0.000 0.454 579 E N 1.594 121.843 120.200 0.082 0.000 2.317 579 E HA 0.649 4.965 4.350 -0.057 0.000 0.270 579 E C -1.768 174.819 176.600 -0.022 0.000 0.885 579 E CA -0.989 55.298 56.400 -0.189 0.000 0.760 579 E CB 3.291 32.833 29.700 -0.264 0.000 1.227 579 E HN 0.672 nan 8.360 nan 0.000 0.434 580 L N 2.051 123.116 121.223 -0.264 0.000 2.362 580 L HA 0.354 4.660 4.340 -0.057 0.000 0.271 580 L C -0.653 175.896 176.870 -0.534 0.000 1.002 580 L CA -0.736 53.973 54.840 -0.219 0.000 0.818 580 L CB 1.567 43.552 42.059 -0.122 0.000 1.298 580 L HN 0.508 nan 8.230 nan 0.000 0.420 581 H N 3.340 122.284 119.070 -0.209 0.000 2.821 581 H HA 0.253 4.774 4.556 -0.057 0.000 0.262 581 H C -0.599 174.632 175.328 -0.162 0.000 1.402 581 H CA -0.564 55.387 56.048 -0.162 0.000 1.293 581 H CB 0.022 29.740 29.762 -0.073 0.000 1.533 581 H HN 0.413 nan 8.280 nan 0.000 0.528 582 H N 1.381 120.482 119.070 0.052 0.000 2.562 582 H HA -0.106 4.420 4.556 -0.050 0.000 0.352 582 H C 1.095 176.372 175.328 -0.085 0.000 1.125 582 H CA -0.123 55.948 56.048 0.038 0.000 1.379 582 H CB 1.267 31.017 29.762 -0.020 0.000 1.464 582 H HN 0.578 nan 8.280 nan 0.000 0.563 583 Y N 2.806 123.098 120.300 -0.013 0.000 2.062 583 Y HA -0.370 4.148 4.550 -0.053 0.000 0.273 583 Y C 1.882 177.636 175.900 -0.244 0.000 1.206 583 Y CA 2.552 60.599 58.100 -0.088 0.000 1.125 583 Y CB -0.152 38.312 38.460 0.007 0.000 0.951 583 Y HN 0.685 nan 8.280 nan 0.000 0.501 584 A N -0.132 122.471 122.820 -0.360 0.000 2.462 584 A HA 0.574 4.860 4.320 -0.057 0.000 0.261 584 A C 0.572 177.966 177.584 -0.317 0.000 1.323 584 A CA 0.637 52.461 52.037 -0.355 0.000 0.913 584 A CB -1.037 17.731 19.000 -0.387 0.000 1.028 584 A HN 0.779 nan 8.150 nan 0.000 0.511 585 G N -0.638 108.018 108.800 -0.239 0.000 2.350 585 G HA2 0.268 4.194 3.960 -0.057 0.000 0.305 585 G HA3 0.268 4.194 3.960 -0.057 0.000 0.305 585 G C -1.676 173.164 174.900 -0.101 0.000 1.479 585 G CA -1.028 43.983 45.100 -0.149 0.000 0.949 585 G HN 0.134 nan 8.290 nan 0.000 0.651 586 N N -0.620 118.004 118.700 -0.127 0.000 2.422 586 N HA 0.586 5.292 4.740 -0.057 0.000 0.266 586 N C -0.306 175.057 175.510 -0.245 0.000 1.007 586 N CA -0.198 52.720 53.050 -0.220 0.000 0.941 586 N CB 1.837 40.197 38.487 -0.212 0.000 1.115 586 N HN 0.438 nan 8.380 nan 0.000 0.492 587 V N 4.731 124.444 119.914 -0.335 0.000 2.409 587 V HA 0.478 4.564 4.120 -0.057 0.000 0.291 587 V C -2.185 173.442 176.094 -0.779 0.000 1.020 587 V CA -1.731 60.270 62.300 -0.497 0.000 0.848 587 V CB 1.657 33.171 31.823 -0.514 0.000 0.990 587 V HN 0.598 nan 8.190 nan 0.000 0.430 588 P HA 0.310 nan 4.420 nan 0.000 0.284 588 P C -1.425 175.585 177.300 -0.482 0.000 1.343 588 P CA -0.271 62.561 63.100 -0.448 0.000 0.826 588 P CB 0.288 31.853 31.700 -0.225 0.000 0.956 589 Y N 0.785 120.761 120.300 -0.541 0.000 2.320 589 Y HA 0.326 4.839 4.550 -0.061 0.000 0.334 589 Y C 1.337 176.952 175.900 -0.475 0.000 1.055 589 Y CA -0.828 56.949 58.100 -0.538 0.000 1.143 589 Y CB 1.478 39.479 38.460 -0.765 0.000 1.193 589 Y HN 0.266 nan 8.280 nan 0.000 0.477 590 S N 4.308 119.876 115.700 -0.220 0.000 2.422 590 S HA 0.338 4.774 4.470 -0.057 0.000 0.298 590 S C 0.404 174.693 174.600 -0.518 0.000 1.118 590 S CA -0.779 57.202 58.200 -0.365 0.000 1.083 590 S CB -0.319 62.756 63.200 -0.208 0.000 0.971 590 S HN 0.651 nan 8.310 nan 0.000 0.478 591 I N 2.655 122.584 120.570 -1.068 0.000 3.806 591 I HA 0.276 4.412 4.170 -0.057 0.000 0.321 591 I C 0.442 176.217 176.117 -0.570 0.000 1.315 591 I CA -0.507 59.979 61.300 -1.357 0.000 1.148 591 I CB -0.554 36.873 38.000 -0.955 0.000 1.028 591 I HN 0.506 nan 8.210 nan 0.000 0.415 592 T N -0.150 114.271 114.554 -0.223 0.000 2.799 592 T HA 0.512 4.828 4.350 -0.057 0.000 0.296 592 T C 1.229 176.090 174.700 0.269 0.000 0.947 592 T CA 0.051 62.214 62.100 0.105 0.000 1.141 592 T CB 0.951 69.934 68.868 0.192 0.000 0.891 592 T HN 0.730 nan 8.240 nan 0.000 0.533 593 G N 2.022 110.960 108.800 0.229 0.000 2.176 593 G HA2 -0.228 3.698 3.960 -0.057 0.000 0.253 593 G HA3 -0.228 3.698 3.960 -0.057 0.000 0.253 593 G C 0.585 175.621 174.900 0.226 0.000 0.979 593 G CA -0.061 45.164 45.100 0.207 0.000 0.641 593 G HN 0.719 nan 8.290 nan 0.000 0.530 594 W N 0.449 121.706 121.300 -0.072 0.000 2.468 594 W HA 0.311 4.939 4.660 -0.053 0.000 0.262 594 W C 2.409 178.653 176.519 -0.457 0.000 1.241 594 W CA 1.129 58.310 57.345 -0.274 0.000 1.232 594 W CB -0.481 28.867 29.460 -0.187 0.000 1.124 594 W HN 0.362 nan 8.180 nan 0.000 0.597 595 L N -0.327 120.837 121.223 -0.100 0.000 2.131 595 L HA -0.130 4.175 4.340 -0.057 0.000 0.206 595 L C 1.898 178.682 176.870 -0.143 0.000 1.087 595 L CA 1.385 56.117 54.840 -0.181 0.000 0.767 595 L CB -0.355 41.643 42.059 -0.100 0.000 0.917 595 L HN -0.003 nan 8.230 nan 0.000 0.441 596 E N -0.428 119.721 120.200 -0.085 0.000 2.250 596 E HA -0.109 4.207 4.350 -0.057 0.000 0.192 596 E C 1.931 178.474 176.600 -0.094 0.000 0.986 596 E CA 0.315 56.678 56.400 -0.061 0.000 0.849 596 E CB 0.072 29.763 29.700 -0.015 0.000 0.797 596 E HN 0.301 nan 8.360 nan 0.000 0.482 597 K N 0.868 121.175 120.400 -0.154 0.000 2.097 597 K HA -0.133 4.152 4.320 -0.057 0.000 0.206 597 K C 1.841 178.285 176.600 -0.260 0.000 1.049 597 K CA 1.402 57.575 56.287 -0.189 0.000 0.933 597 K CB -0.115 32.204 32.500 -0.301 0.000 0.717 597 K HN -0.008 nan 8.250 nan 0.000 0.442 598 N N 0.722 119.152 118.700 -0.449 0.000 2.376 598 N HA -0.081 4.625 4.740 -0.057 0.000 0.177 598 N C 1.298 176.732 175.510 -0.127 0.000 1.024 598 N CA 1.055 53.892 53.050 -0.355 0.000 0.893 598 N CB 0.290 38.469 38.487 -0.514 0.000 0.980 598 N HN -0.015 nan 8.380 nan 0.000 0.439 599 K N -0.242 120.093 120.400 -0.107 0.000 2.373 599 K HA 0.104 4.390 4.320 -0.057 0.000 0.200 599 K C -1.031 175.563 176.600 -0.010 0.000 1.054 599 K CA 0.044 56.305 56.287 -0.043 0.000 1.065 599 K CB 0.531 33.006 32.500 -0.042 0.000 0.886 599 K HN -0.029 nan 8.250 nan 0.000 0.546 600 D N 0.976 121.373 120.400 -0.004 0.000 4.693 600 D HA -0.084 4.521 4.640 -0.057 0.000 0.242 600 D C -2.591 173.727 176.300 0.029 0.000 1.084 600 D CA 0.203 54.217 54.000 0.023 0.000 1.227 600 D CB 0.316 41.137 40.800 0.036 0.000 0.779 600 D HN 0.159 nan 8.370 nan 0.000 0.380 601 P HA 0.276 nan 4.420 nan 0.000 0.209 601 P C -0.034 177.294 177.300 0.047 0.000 1.843 601 P CA -0.376 62.743 63.100 0.032 0.000 0.985 601 P CB -0.776 30.937 31.700 0.021 0.000 1.904 602 I N -2.437 118.172 120.570 0.066 0.000 2.437 602 I HA 0.465 4.600 4.170 -0.057 0.000 0.298 602 I C -0.134 176.025 176.117 0.070 0.000 0.984 602 I CA -1.300 60.050 61.300 0.082 0.000 1.214 602 I CB 0.766 38.843 38.000 0.128 0.000 1.365 602 I HN -0.251 nan 8.210 nan 0.000 0.469 603 N N 4.143 122.878 118.700 0.059 0.000 2.256 603 N HA -0.103 4.602 4.740 -0.057 0.000 0.277 603 N C 0.745 176.285 175.510 0.051 0.000 1.362 603 N CA 0.550 53.628 53.050 0.045 0.000 0.861 603 N CB 0.228 38.737 38.487 0.037 0.000 1.136 603 N HN 0.723 nan 8.380 nan 0.000 0.492 604 E N 1.617 121.844 120.200 0.045 0.000 2.463 604 E HA -0.209 4.107 4.350 -0.057 0.000 0.201 604 E C 0.691 177.314 176.600 0.039 0.000 1.045 604 E CA 0.528 56.957 56.400 0.049 0.000 0.872 604 E CB 0.222 29.944 29.700 0.037 0.000 0.797 604 E HN 0.410 nan 8.360 nan 0.000 0.538 605 N N -0.560 118.158 118.700 0.029 0.000 2.092 605 N HA -0.120 4.586 4.740 -0.057 0.000 0.189 605 N C 1.617 177.130 175.510 0.005 0.000 1.040 605 N CA 1.164 54.224 53.050 0.017 0.000 0.845 605 N CB -0.082 38.415 38.487 0.017 0.000 1.017 605 N HN -0.036 nan 8.380 nan 0.000 0.426 606 V N 0.330 120.246 119.914 0.003 0.000 2.594 606 V HA -0.134 3.952 4.120 -0.057 0.000 0.253 606 V C 2.051 178.098 176.094 -0.080 0.000 1.069 606 V CA 1.004 63.284 62.300 -0.034 0.000 1.082 606 V CB -0.491 31.320 31.823 -0.019 0.000 0.680 606 V HN 0.133 nan 8.190 nan 0.000 0.469 607 V N 0.282 120.195 119.914 -0.002 0.000 2.913 607 V HA -0.160 3.926 4.120 -0.057 0.000 0.260 607 V C 2.496 178.601 176.094 0.019 0.000 1.098 607 V CA 1.639 63.972 62.300 0.056 0.000 1.121 607 V CB -0.897 31.027 31.823 0.167 0.000 0.714 607 V HN 0.564 nan 8.190 nan 0.000 0.487 608 A N -0.233 122.586 122.820 -0.002 0.000 1.903 608 A HA 0.047 4.333 4.320 -0.057 0.000 0.213 608 A C 2.147 179.709 177.584 -0.036 0.000 1.185 608 A CA 0.850 52.886 52.037 -0.003 0.000 0.628 608 A CB -0.303 18.699 19.000 0.003 0.000 0.830 608 A HN 0.411 nan 8.150 nan 0.000 0.446 609 L N -0.247 120.940 121.223 -0.060 0.000 1.971 609 L HA -0.232 4.073 4.340 -0.057 0.000 0.215 609 L C 2.542 179.340 176.870 -0.120 0.000 1.072 609 L CA 1.653 56.447 54.840 -0.077 0.000 0.758 609 L CB -0.836 41.175 42.059 -0.080 0.000 0.889 609 L HN 0.380 nan 8.230 nan 0.000 0.433 610 L N -0.540 120.547 121.223 -0.227 0.000 2.275 610 L HA -0.085 4.221 4.340 -0.057 0.000 0.215 610 L C 2.645 179.414 176.870 -0.168 0.000 1.119 610 L CA 0.882 55.516 54.840 -0.343 0.000 0.790 610 L CB -1.104 40.404 42.059 -0.919 0.000 0.919 610 L HN 0.329 nan 8.230 nan 0.000 0.443 611 G N 0.108 108.866 108.800 -0.071 0.000 2.450 611 G HA2 -0.175 3.751 3.960 -0.057 0.000 0.220 611 G HA3 -0.175 3.751 3.960 -0.057 0.000 0.220 611 G C 1.192 176.096 174.900 0.007 0.000 1.130 611 G CA 0.765 45.884 45.100 0.030 0.000 0.760 611 G HN 0.472 nan 8.290 nan 0.000 0.557 612 A N 0.074 122.881 122.820 -0.023 0.000 2.701 612 A HA 0.641 4.927 4.320 -0.057 0.000 0.297 612 A C 0.962 178.525 177.584 -0.035 0.000 1.197 612 A CA 0.569 52.593 52.037 -0.021 0.000 0.963 612 A CB -0.148 18.843 19.000 -0.016 0.000 1.175 612 A HN 0.448 nan 8.150 nan 0.000 0.531 613 S N -0.432 115.237 115.700 -0.052 0.000 2.587 613 S HA 0.176 4.611 4.470 -0.057 0.000 0.260 613 S C 1.191 175.761 174.600 -0.049 0.000 1.353 613 S CA 0.252 58.416 58.200 -0.061 0.000 0.995 613 S CB 0.802 63.950 63.200 -0.088 0.000 0.912 613 S HN 0.279 nan 8.310 nan 0.000 0.568 614 K N 1.030 121.400 120.400 -0.050 0.000 2.076 614 K HA 0.183 4.469 4.320 -0.057 0.000 0.204 614 K C 0.599 177.160 176.600 -0.065 0.000 1.051 614 K CA 0.903 57.161 56.287 -0.048 0.000 0.949 614 K CB -0.598 31.879 32.500 -0.039 0.000 0.726 614 K HN 0.819 nan 8.250 nan 0.000 0.443 615 E N 1.603 121.753 120.200 -0.083 0.000 2.452 615 E HA -0.049 4.266 4.350 -0.057 0.000 0.261 615 E C -1.782 174.760 176.600 -0.096 0.000 0.987 615 E CA -0.884 55.456 56.400 -0.101 0.000 0.926 615 E CB 0.838 30.471 29.700 -0.113 0.000 0.934 615 E HN -0.023 nan 8.360 nan 0.000 0.452 616 P HA -0.127 nan 4.420 nan 0.000 0.220 616 P C 1.188 178.393 177.300 -0.159 0.000 1.152 616 P CA 0.415 63.449 63.100 -0.110 0.000 0.812 616 P CB 0.145 31.785 31.700 -0.101 0.000 0.792 617 L N 0.559 121.647 121.223 -0.225 0.000 1.988 617 L HA -0.083 4.223 4.340 -0.057 0.000 0.207 617 L C 2.476 179.207 176.870 -0.231 0.000 1.071 617 L CA 1.696 56.315 54.840 -0.370 0.000 0.744 617 L CB -1.543 40.236 42.059 -0.466 0.000 0.893 617 L HN -0.243 nan 8.230 nan 0.000 0.433 618 V N 0.610 120.454 119.914 -0.116 0.000 2.370 618 V HA -0.382 3.704 4.120 -0.057 0.000 0.252 618 V C 2.842 178.998 176.094 0.104 0.000 1.068 618 V CA 1.810 64.132 62.300 0.037 0.000 1.061 618 V CB -1.576 30.238 31.823 -0.015 0.000 0.656 618 V HN 0.640 nan 8.190 nan 0.000 0.455 619 A N -0.941 121.880 122.820 0.003 0.000 1.902 619 A HA -0.272 4.014 4.320 -0.057 0.000 0.217 619 A C 2.318 179.928 177.584 0.045 0.000 1.181 619 A CA 1.992 54.042 52.037 0.022 0.000 0.623 619 A CB -0.475 18.512 19.000 -0.021 0.000 0.818 619 A HN 0.609 nan 8.150 nan 0.000 0.443 620 E N -0.240 119.944 120.200 -0.028 0.000 2.072 620 E HA -0.112 4.204 4.350 -0.057 0.000 0.191 620 E C 1.962 178.541 176.600 -0.035 0.000 0.985 620 E CA 0.824 57.197 56.400 -0.045 0.000 0.801 620 E CB -0.172 29.453 29.700 -0.126 0.000 0.750 620 E HN 0.647 nan 8.360 nan 0.000 0.452 621 L N -0.290 120.896 121.223 -0.062 0.000 2.079 621 L HA -0.151 4.155 4.340 -0.057 0.000 0.210 621 L C 0.976 177.665 176.870 -0.302 0.000 1.081 621 L CA 0.939 55.670 54.840 -0.182 0.000 0.752 621 L CB -0.176 41.756 42.059 -0.211 0.000 0.896 621 L HN 0.120 nan 8.230 nan 0.000 0.433 622 F N -0.623 119.312 119.950 -0.025 0.000 2.963 622 F HA 0.256 4.750 4.527 -0.055 0.000 0.321 622 F C 1.364 177.160 175.800 -0.007 0.000 1.234 622 F CA -0.633 57.364 58.000 -0.005 0.000 1.296 622 F CB -0.412 38.587 39.000 -0.001 0.000 0.981 622 F HN -0.138 nan 8.300 nan 0.000 0.507 623 K N 1.092 121.555 120.400 0.105 0.000 2.300 623 K HA 0.212 4.498 4.320 -0.057 0.000 0.212 623 K C 0.868 177.504 176.600 0.060 0.000 0.822 623 K CA 0.914 57.240 56.287 0.065 0.000 0.942 623 K CB -0.188 32.331 32.500 0.032 0.000 0.841 623 K HN 0.334 nan 8.250 nan 0.000 0.818 644 T N -3.345 111.242 114.554 0.055 0.000 2.889 644 T HA 0.556 4.872 4.350 -0.057 0.000 0.278 644 T C 1.578 176.336 174.700 0.097 0.000 0.995 644 T CA -0.811 61.322 62.100 0.055 0.000 0.966 644 T CB 1.258 70.144 68.868 0.030 0.000 1.237 644 T HN 0.236 nan 8.240 nan 0.000 0.591 645 I N 1.232 121.872 120.570 0.118 0.000 2.087 645 I HA -0.300 3.836 4.170 -0.057 0.000 0.240 645 I C 3.061 179.305 176.117 0.211 0.000 1.054 645 I CA 2.363 63.770 61.300 0.178 0.000 1.311 645 I CB -0.733 37.426 38.000 0.264 0.000 1.024 645 I HN 0.892 nan 8.210 nan 0.000 0.402 646 S N 1.368 117.220 115.700 0.253 0.000 2.365 646 S HA -0.254 4.182 4.470 -0.057 0.000 0.225 646 S C 2.198 176.918 174.600 0.199 0.000 1.039 646 S CA 1.262 59.600 58.200 0.229 0.000 1.033 646 S CB -0.839 62.501 63.200 0.234 0.000 0.887 646 S HN 0.484 nan 8.310 nan 0.000 0.447 647 A N 1.229 124.140 122.820 0.152 0.000 1.933 647 A HA 0.089 4.375 4.320 -0.057 0.000 0.218 647 A C 2.456 180.120 177.584 0.134 0.000 1.175 647 A CA 1.569 53.682 52.037 0.126 0.000 0.628 647 A CB -1.052 18.002 19.000 0.091 0.000 0.814 647 A HN 0.453 nan 8.150 nan 0.000 0.444 648 V N -0.836 119.162 119.914 0.141 0.000 2.307 648 V HA -0.245 3.841 4.120 -0.057 0.000 0.245 648 V C 2.432 178.622 176.094 0.160 0.000 1.045 648 V CA 2.398 64.775 62.300 0.129 0.000 1.024 648 V CB -0.852 31.043 31.823 0.119 0.000 0.651 648 V HN 0.835 nan 8.190 nan 0.000 0.449 649 H N -0.315 118.826 119.070 0.118 0.000 2.456 649 H HA -0.152 4.365 4.556 -0.065 0.000 0.296 649 H C 2.345 177.759 175.328 0.143 0.000 1.079 649 H CA 1.804 57.933 56.048 0.134 0.000 1.322 649 H CB 0.125 29.953 29.762 0.111 0.000 1.388 649 H HN 0.180 nan 8.280 nan 0.000 0.538 650 R N 0.381 121.036 120.500 0.259 0.000 2.082 650 R HA -0.121 4.185 4.340 -0.057 0.000 0.228 650 R C 2.832 179.201 176.300 0.114 0.000 1.140 650 R CA 2.273 58.509 56.100 0.226 0.000 0.920 650 R CB -0.966 29.449 30.300 0.191 0.000 0.828 650 R HN 0.560 nan 8.270 nan 0.000 0.430 651 E N -0.085 120.172 120.200 0.095 0.000 2.114 651 E HA -0.261 4.055 4.350 -0.057 0.000 0.199 651 E C 2.064 178.690 176.600 0.045 0.000 1.008 651 E CA 1.944 58.384 56.400 0.067 0.000 0.810 651 E CB -1.237 28.501 29.700 0.062 0.000 0.739 651 E HN 0.421 nan 8.360 nan 0.000 0.456 652 S N -0.539 115.178 115.700 0.029 0.000 2.353 652 S HA -0.107 4.329 4.470 -0.057 0.000 0.222 652 S C 2.058 176.649 174.600 -0.014 0.000 1.035 652 S CA 1.376 59.595 58.200 0.032 0.000 1.025 652 S CB -0.381 62.834 63.200 0.025 0.000 0.902 652 S HN 0.497 nan 8.310 nan 0.000 0.440 653 L N 2.905 124.016 121.223 -0.187 0.000 2.042 653 L HA -0.088 4.218 4.340 -0.057 0.000 0.210 653 L C 1.851 178.642 176.870 -0.131 0.000 1.076 653 L CA 1.823 56.503 54.840 -0.268 0.000 0.749 653 L CB -0.999 40.866 42.059 -0.324 0.000 0.893 653 L HN 0.285 nan 8.230 nan 0.000 0.432 654 N N -0.242 118.438 118.700 -0.034 0.000 2.166 654 N HA -0.230 4.476 4.740 -0.057 0.000 0.186 654 N C 1.832 177.352 175.510 0.017 0.000 1.019 654 N CA 1.328 54.385 53.050 0.012 0.000 0.856 654 N CB -0.192 38.325 38.487 0.050 0.000 0.993 654 N HN 0.439 nan 8.380 nan 0.000 0.426 655 K N 0.808 121.224 120.400 0.026 0.000 1.985 655 K HA -0.107 4.179 4.320 -0.057 0.000 0.210 655 K C 2.028 178.652 176.600 0.039 0.000 1.047 655 K CA 0.853 57.173 56.287 0.055 0.000 0.932 655 K CB -0.280 32.270 32.500 0.082 0.000 0.716 655 K HN -0.007 nan 8.250 nan 0.000 0.439 656 L N 0.733 121.951 121.223 -0.009 0.000 2.079 656 L HA -0.187 4.119 4.340 -0.057 0.000 0.210 656 L C 2.029 178.729 176.870 -0.283 0.000 1.081 656 L CA 1.722 56.460 54.840 -0.170 0.000 0.752 656 L CB -0.437 41.433 42.059 -0.315 0.000 0.896 656 L HN 0.263 nan 8.230 nan 0.000 0.433 657 M N 0.492 119.974 119.600 -0.196 0.000 2.077 657 M HA -0.106 4.339 4.480 -0.057 0.000 0.261 657 M C 2.530 178.843 176.300 0.023 0.000 1.070 657 M CA 2.553 57.763 55.300 -0.149 0.000 1.125 657 M CB -1.397 31.206 32.600 0.004 0.000 1.339 657 M HN 0.327 nan 8.290 nan 0.000 0.409 658 K N -0.008 120.447 120.400 0.093 0.000 2.211 658 K HA -0.131 4.155 4.320 -0.057 0.000 0.204 658 K C 1.799 178.478 176.600 0.132 0.000 1.047 658 K CA 1.881 58.255 56.287 0.146 0.000 0.935 658 K CB -1.551 31.014 32.500 0.108 0.000 0.728 658 K HN 0.659 nan 8.250 nan 0.000 0.452 659 N N -0.151 118.593 118.700 0.074 0.000 2.092 659 N HA -0.005 4.701 4.740 -0.057 0.000 0.189 659 N C 1.935 177.476 175.510 0.052 0.000 1.040 659 N CA 1.281 54.416 53.050 0.143 0.000 0.845 659 N CB -0.103 38.494 38.487 0.183 0.000 1.017 659 N HN 0.313 nan 8.380 nan 0.000 0.426 660 L N 0.236 121.312 121.223 -0.246 0.000 2.043 660 L HA -0.205 4.100 4.340 -0.057 0.000 0.212 660 L C 1.699 178.361 176.870 -0.347 0.000 1.075 660 L CA 1.257 55.769 54.840 -0.548 0.000 0.752 660 L CB -0.489 40.830 42.059 -1.232 0.000 0.891 660 L HN 0.287 nan 8.230 nan 0.000 0.432 661 Y N -0.528 119.723 120.300 -0.082 0.000 2.680 661 Y HA -0.114 4.406 4.550 -0.049 0.000 0.303 661 Y C 2.348 178.324 175.900 0.127 0.000 1.166 661 Y CA 0.787 58.967 58.100 0.135 0.000 1.344 661 Y CB -0.335 38.161 38.460 0.060 0.000 1.002 661 Y HN 0.230 nan 8.280 nan 0.000 0.537 662 S N -2.324 113.505 115.700 0.216 0.000 2.593 662 S HA 0.167 4.603 4.470 -0.057 0.000 0.236 662 S C 0.631 175.310 174.600 0.131 0.000 0.991 662 S CA 0.045 58.353 58.200 0.180 0.000 0.963 662 S CB -0.423 62.888 63.200 0.184 0.000 0.865 662 S HN 0.235 nan 8.310 nan 0.000 0.488 663 T N -0.770 113.876 114.554 0.153 0.000 2.905 663 T HA 0.539 4.854 4.350 -0.057 0.000 0.283 663 T C -0.952 173.883 174.700 0.225 0.000 1.031 663 T CA -0.623 61.545 62.100 0.114 0.000 1.002 663 T CB 1.439 70.342 68.868 0.059 0.000 1.200 663 T HN 0.305 nan 8.240 nan 0.000 0.560 664 H N 1.915 121.009 119.070 0.040 0.000 2.792 664 H HA 0.526 5.048 4.556 -0.057 0.000 0.298 664 H C -2.980 172.322 175.328 -0.043 0.000 1.042 664 H CA -2.816 53.238 56.048 0.010 0.000 1.300 664 H CB 1.159 30.924 29.762 0.006 0.000 1.431 664 H HN 0.412 nan 8.280 nan 0.000 0.496 665 P HA 0.171 nan 4.420 nan 0.000 0.275 665 P C -0.725 176.171 177.300 -0.673 0.000 1.228 665 P CA 0.037 62.920 63.100 -0.363 0.000 0.786 665 P CB 1.378 32.700 31.700 -0.630 0.000 0.927 666 H N 1.756 120.380 119.070 -0.743 0.000 2.689 666 H HA 0.353 4.872 4.556 -0.061 0.000 0.346 666 H C -0.690 174.250 175.328 -0.646 0.000 1.037 666 H CA -0.400 55.329 56.048 -0.531 0.000 1.234 666 H CB 0.956 30.541 29.762 -0.295 0.000 1.572 666 H HN 0.308 nan 8.280 nan 0.000 0.524 667 F N 1.756 121.620 119.950 -0.144 0.000 2.436 667 F HA 0.376 4.858 4.527 -0.075 0.000 0.340 667 F C 0.212 175.927 175.800 -0.140 0.000 1.113 667 F CA -0.934 56.928 58.000 -0.231 0.000 1.022 667 F CB 1.502 40.150 39.000 -0.587 0.000 1.128 667 F HN 0.112 nan 8.300 nan 0.000 0.466 668 V N 4.137 124.114 119.914 0.105 0.000 2.495 668 V HA 0.574 4.660 4.120 -0.057 0.000 0.298 668 V C -0.367 175.781 176.094 0.089 0.000 1.031 668 V CA -0.967 61.396 62.300 0.105 0.000 0.871 668 V CB 1.797 33.671 31.823 0.085 0.000 0.988 668 V HN 0.588 nan 8.190 nan 0.000 0.432 669 R N 2.677 123.234 120.500 0.095 0.000 2.320 669 R HA 0.471 4.777 4.340 -0.057 0.000 0.319 669 R C -0.959 175.350 176.300 0.014 0.000 0.969 669 R CA -0.347 55.791 56.100 0.063 0.000 0.857 669 R CB 1.273 31.641 30.300 0.113 0.000 1.160 669 R HN 0.675 nan 8.270 nan 0.000 0.491 670 C N 3.348 122.638 119.300 -0.018 0.000 2.534 670 C HA 0.587 5.013 4.460 -0.057 0.000 0.385 670 C C 0.808 175.751 174.990 -0.078 0.000 1.264 670 C CA -0.379 58.602 59.018 -0.061 0.000 2.342 670 C CB -0.101 27.601 27.740 -0.062 0.000 2.564 670 C HN 0.687 nan 8.230 nan 0.000 0.603 671 I N 2.491 122.993 120.570 -0.114 0.000 2.548 671 I HA 0.321 4.457 4.170 -0.057 0.000 0.287 671 I C -0.394 175.638 176.117 -0.141 0.000 1.103 671 I CA -0.144 61.083 61.300 -0.122 0.000 1.049 671 I CB 1.209 39.130 38.000 -0.131 0.000 1.232 671 I HN 0.628 nan 8.210 nan 0.000 0.429 672 I N 8.963 129.475 120.570 -0.097 0.000 2.379 672 I HA 0.248 4.384 4.170 -0.057 0.000 0.290 672 I C -1.237 174.849 176.117 -0.051 0.000 1.063 672 I CA -1.731 59.541 61.300 -0.047 0.000 1.351 672 I CB 1.390 39.404 38.000 0.024 0.000 1.410 672 I HN 0.444 nan 8.210 nan 0.000 0.505 673 P HA -0.099 nan 4.420 nan 0.000 0.218 673 P C -0.761 176.524 177.300 -0.025 0.000 1.149 673 P CA 1.152 64.163 63.100 -0.148 0.000 0.817 673 P CB -0.089 31.433 31.700 -0.297 0.000 0.785 674 N N -2.911 115.827 118.700 0.063 0.000 3.116 674 N HA 0.110 4.816 4.740 -0.057 0.000 0.244 674 N C -0.102 175.422 175.510 0.023 0.000 1.485 674 N CA -0.669 52.398 53.050 0.028 0.000 0.884 674 N CB 0.001 38.492 38.487 0.008 0.000 1.415 674 N HN -0.379 nan 8.380 nan 0.000 0.524 675 E N -0.174 120.021 120.200 -0.009 0.000 2.465 675 E HA 0.212 4.528 4.350 -0.057 0.000 0.191 675 E C 0.423 176.978 176.600 -0.075 0.000 1.053 675 E CA 0.151 56.539 56.400 -0.019 0.000 0.869 675 E CB 0.079 29.778 29.700 -0.002 0.000 0.977 675 E HN 0.540 nan 8.360 nan 0.000 0.483 676 L N -0.245 120.901 121.223 -0.129 0.000 2.640 676 L HA 0.157 4.462 4.340 -0.057 0.000 0.230 676 L C 0.678 177.350 176.870 -0.331 0.000 1.123 676 L CA 0.041 54.779 54.840 -0.170 0.000 0.900 676 L CB 0.112 42.102 42.059 -0.114 0.000 1.146 676 L HN -0.016 nan 8.230 nan 0.000 0.484 677 K N 0.536 120.540 120.400 -0.661 0.000 3.426 677 K HA -0.233 4.053 4.320 -0.057 0.000 0.315 677 K C 0.274 176.286 176.600 -0.980 0.000 1.293 677 K CA 1.107 56.588 56.287 -1.342 0.000 0.955 677 K CB -0.891 31.270 32.500 -0.565 0.000 1.238 677 K HN 0.576 nan 8.250 nan 0.000 0.441 678 Q N 0.550 120.059 119.800 -0.485 0.000 2.235 678 Q HA 0.488 4.794 4.340 -0.057 0.000 0.250 678 Q C -2.538 173.476 176.000 0.022 0.000 0.909 678 Q CA -2.234 53.473 55.803 -0.160 0.000 0.910 678 Q CB 1.364 30.056 28.738 -0.076 0.000 1.223 678 Q HN -0.134 nan 8.270 nan 0.000 0.432 679 P HA 0.050 nan 4.420 nan 0.000 0.274 679 P C 0.520 177.904 177.300 0.140 0.000 1.237 679 P CA 0.671 63.892 63.100 0.203 0.000 0.793 679 P CB 0.735 32.511 31.700 0.126 0.000 0.977 680 G N 0.726 109.577 108.800 0.085 0.000 2.200 680 G HA2 -0.280 3.646 3.960 -0.057 0.000 0.268 680 G HA3 -0.280 3.646 3.960 -0.057 0.000 0.268 680 G C -0.103 174.951 174.900 0.257 0.000 0.986 680 G CA 0.619 45.699 45.100 -0.032 0.000 0.677 680 G HN 0.657 nan 8.290 nan 0.000 0.532 681 L N 0.730 122.141 121.223 0.313 0.000 2.295 681 L HA 0.748 5.054 4.340 -0.057 0.000 0.285 681 L C 0.098 177.078 176.870 0.184 0.000 1.035 681 L CA -0.967 53.990 54.840 0.196 0.000 0.806 681 L CB 1.837 43.957 42.059 0.102 0.000 1.214 681 L HN 0.034 nan 8.230 nan 0.000 0.426 682 V N 2.983 122.966 119.914 0.114 0.000 2.667 682 V HA 0.457 4.543 4.120 -0.057 0.000 0.308 682 V C -0.696 175.406 176.094 0.014 0.000 1.048 682 V CA -0.681 61.636 62.300 0.028 0.000 0.928 682 V CB 1.665 33.497 31.823 0.015 0.000 1.004 682 V HN 0.786 nan 8.190 nan 0.000 0.444 683 D N 2.501 122.894 120.400 -0.012 0.000 2.438 683 D HA 0.443 5.049 4.640 -0.057 0.000 0.257 683 D C 0.905 177.196 176.300 -0.016 0.000 1.148 683 D CA 0.021 54.018 54.000 -0.006 0.000 0.902 683 D CB 1.772 42.571 40.800 -0.002 0.000 1.062 683 D HN 0.585 nan 8.370 nan 0.000 0.518 684 A N 3.906 126.717 122.820 -0.015 0.000 1.927 684 A HA -0.280 4.006 4.320 -0.057 0.000 0.220 684 A C 1.813 179.382 177.584 -0.026 0.000 1.185 684 A CA 1.792 53.816 52.037 -0.022 0.000 0.639 684 A CB -0.268 18.718 19.000 -0.024 0.000 0.820 684 A HN 0.574 nan 8.150 nan 0.000 0.451 685 E N -0.613 119.570 120.200 -0.029 0.000 2.038 685 E HA -0.191 4.125 4.350 -0.057 0.000 0.195 685 E C 1.924 178.545 176.600 0.035 0.000 1.000 685 E CA 1.329 57.715 56.400 -0.023 0.000 0.803 685 E CB -0.444 29.237 29.700 -0.032 0.000 0.750 685 E HN 0.510 nan 8.360 nan 0.000 0.448 686 L N 0.434 121.682 121.223 0.042 0.000 1.994 686 L HA -0.154 4.152 4.340 -0.057 0.000 0.208 686 L C 2.105 179.002 176.870 0.045 0.000 1.071 686 L CA 1.482 56.371 54.840 0.082 0.000 0.745 686 L CB -0.639 41.445 42.059 0.043 0.000 0.892 686 L HN 0.047 nan 8.230 nan 0.000 0.431 687 V N -0.167 119.744 119.914 -0.005 0.000 2.219 687 V HA -0.365 3.721 4.120 -0.057 0.000 0.248 687 V C 2.656 178.744 176.094 -0.010 0.000 1.053 687 V CA 2.290 64.567 62.300 -0.038 0.000 1.009 687 V CB -0.783 31.006 31.823 -0.058 0.000 0.636 687 V HN 0.465 nan 8.190 nan 0.000 0.445 688 L N -0.413 120.821 121.223 0.018 0.000 2.021 688 L HA -0.301 4.005 4.340 -0.057 0.000 0.215 688 L C 2.703 179.621 176.870 0.080 0.000 1.074 688 L CA 2.288 57.155 54.840 0.045 0.000 0.760 688 L CB -0.892 41.182 42.059 0.026 0.000 0.889 688 L HN 0.525 nan 8.230 nan 0.000 0.433 689 H N -0.002 119.053 119.070 -0.024 0.000 2.390 689 H HA -0.215 4.312 4.556 -0.049 0.000 0.298 689 H C 2.184 177.504 175.328 -0.014 0.000 1.106 689 H CA 2.066 58.102 56.048 -0.021 0.000 1.297 689 H CB -0.035 29.712 29.762 -0.025 0.000 1.375 689 H HN 0.426 nan 8.280 nan 0.000 0.509 690 Q N -0.464 119.231 119.800 -0.174 0.000 2.096 690 Q HA 0.017 4.322 4.340 -0.057 0.000 0.197 690 Q C 2.727 178.670 176.000 -0.094 0.000 0.964 690 Q CA 1.025 56.688 55.803 -0.233 0.000 0.838 690 Q CB 0.119 28.749 28.738 -0.179 0.000 0.906 690 Q HN 0.415 nan 8.270 nan 0.000 0.444 691 L N 0.849 122.049 121.223 -0.038 0.000 2.043 691 L HA -0.297 4.008 4.340 -0.057 0.000 0.212 691 L C 2.349 179.227 176.870 0.014 0.000 1.075 691 L CA 1.240 56.077 54.840 -0.005 0.000 0.752 691 L CB -0.655 41.410 42.059 0.010 0.000 0.891 691 L HN 0.391 nan 8.230 nan 0.000 0.432 692 Q N -0.872 118.950 119.800 0.036 0.000 2.009 692 Q HA -0.346 3.960 4.340 -0.057 0.000 0.270 692 Q C 0.734 176.759 176.000 0.042 0.000 1.071 692 Q CA 2.257 58.094 55.803 0.058 0.000 0.910 692 Q CB -0.361 28.442 28.738 0.108 0.000 1.015 692 Q HN 0.482 nan 8.270 nan 0.000 0.451 693 C N 0.643 119.965 119.300 0.035 0.000 2.621 693 C HA 0.306 4.732 4.460 -0.057 0.000 0.272 693 C C 0.520 175.524 174.990 0.023 0.000 1.119 693 C CA -1.061 57.981 59.018 0.040 0.000 1.593 693 C CB -0.893 26.878 27.740 0.051 0.000 1.749 693 C HN 0.419 nan 8.230 nan 0.000 0.420 694 N N 1.094 119.803 118.700 0.016 0.000 2.077 694 N HA 0.378 5.084 4.740 -0.057 0.000 0.236 694 N C 0.769 176.272 175.510 -0.011 0.000 1.060 694 N CA 0.741 53.790 53.050 -0.003 0.000 1.130 694 N CB -0.057 38.456 38.487 0.045 0.000 1.478 694 N HN 0.654 nan 8.380 nan 0.000 0.586 705 K N -0.877 119.492 120.400 -0.051 0.000 4.021 705 K HA 0.380 4.666 4.320 -0.057 0.000 0.363 705 K C 1.101 177.669 176.600 -0.054 0.000 1.144 705 K CA 2.079 58.331 56.287 -0.059 0.000 1.015 705 K CB -2.204 30.254 32.500 -0.070 0.000 1.492 705 K HN 2.979 nan 8.250 nan 0.000 0.432 706 G N -0.723 108.060 108.800 -0.028 0.000 2.905 706 G HA2 0.167 4.092 3.960 -0.057 0.000 0.196 706 G HA3 0.167 4.092 3.960 -0.057 0.000 0.196 706 G C 0.142 175.099 174.900 0.096 0.000 1.044 706 G CA 0.052 45.138 45.100 -0.023 0.000 0.778 706 G HN 1.306 nan 8.290 nan 0.000 0.474 707 F N 4.485 124.595 119.950 0.267 0.000 2.607 707 F HA 0.372 4.863 4.527 -0.059 0.000 0.374 707 F C -0.730 175.082 175.800 0.020 0.000 1.104 707 F CA -1.981 56.147 58.000 0.213 0.000 1.296 707 F CB -0.238 38.889 39.000 0.213 0.000 1.085 707 F HN 0.023 nan 8.300 nan 0.000 0.584 708 P HA 0.027 nan 4.420 nan 0.000 0.270 708 P C -0.727 176.569 177.300 -0.007 0.000 1.227 708 P CA -0.234 62.823 63.100 -0.072 0.000 0.788 708 P CB 0.396 31.904 31.700 -0.320 0.000 0.926 709 S N 1.293 116.990 115.700 -0.005 0.000 2.586 709 S HA 0.474 4.910 4.470 -0.057 0.000 0.274 709 S C 0.161 174.575 174.600 -0.310 0.000 1.281 709 S CA -0.572 57.605 58.200 -0.038 0.000 1.035 709 S CB 0.475 63.751 63.200 0.127 0.000 0.962 709 S HN 0.308 nan 8.310 nan 0.000 0.512 710 R N 1.213 121.483 120.500 -0.383 0.000 2.561 710 R HA 0.675 4.981 4.340 -0.057 0.000 0.297 710 R C -1.245 174.843 176.300 -0.354 0.000 0.969 710 R CA -0.266 55.423 56.100 -0.685 0.000 0.879 710 R CB 1.125 30.979 30.300 -0.744 0.000 1.178 710 R HN 0.582 nan 8.270 nan 0.000 0.445 711 L N 4.206 125.196 121.223 -0.388 0.000 2.464 711 L HA 0.566 4.871 4.340 -0.057 0.000 0.266 711 L C -0.706 176.023 176.870 -0.236 0.000 0.965 711 L CA -1.122 53.610 54.840 -0.181 0.000 0.833 711 L CB 1.995 44.059 42.059 0.008 0.000 1.296 711 L HN 0.645 nan 8.230 nan 0.000 0.405 712 I N 0.417 120.934 120.570 -0.088 0.000 2.452 712 I HA 0.072 4.208 4.170 -0.057 0.000 0.287 712 I C 0.591 176.748 176.117 0.066 0.000 1.079 712 I CA -0.245 61.016 61.300 -0.065 0.000 1.387 712 I CB 0.088 38.110 38.000 0.037 0.000 1.404 712 I HN 0.515 nan 8.210 nan 0.000 0.522 713 Y N 3.505 123.888 120.300 0.139 0.000 2.219 713 Y HA -0.342 4.174 4.550 -0.056 0.000 0.283 713 Y C 2.799 178.838 175.900 0.230 0.000 1.191 713 Y CA 1.950 60.184 58.100 0.222 0.000 1.199 713 Y CB -0.858 37.696 38.460 0.155 0.000 0.972 713 Y HN 0.873 nan 8.280 nan 0.000 0.527 714 S N 0.081 115.961 115.700 0.300 0.000 2.368 714 S HA -0.234 4.202 4.470 -0.057 0.000 0.225 714 S C 2.128 176.829 174.600 0.170 0.000 1.030 714 S CA 1.764 60.083 58.200 0.198 0.000 0.999 714 S CB -0.384 62.903 63.200 0.146 0.000 0.844 714 S HN 0.562 nan 8.310 nan 0.000 0.459 715 E N 0.039 120.347 120.200 0.179 0.000 2.371 715 E HA 0.163 4.478 4.350 -0.057 0.000 0.194 715 E C 1.586 178.299 176.600 0.188 0.000 1.012 715 E CA 0.752 57.238 56.400 0.142 0.000 0.860 715 E CB -0.911 28.867 29.700 0.131 0.000 0.811 715 E HN 0.781 nan 8.360 nan 0.000 0.502 716 F N 1.609 121.646 119.950 0.145 0.000 2.187 716 F HA 0.119 4.612 4.527 -0.057 0.000 0.295 716 F C 2.703 178.628 175.800 0.207 0.000 1.091 716 F CA 2.478 60.623 58.000 0.242 0.000 1.308 716 F CB -0.379 38.819 39.000 0.329 0.000 1.030 716 F HN 0.248 nan 8.300 nan 0.000 0.487 717 K N 0.775 121.235 120.400 0.100 0.000 2.032 717 K HA -0.225 4.061 4.320 -0.057 0.000 0.209 717 K C 2.098 178.611 176.600 -0.145 0.000 1.048 717 K CA 1.792 58.038 56.287 -0.067 0.000 0.927 717 K CB -1.513 31.036 32.500 0.081 0.000 0.712 717 K HN 0.628 nan 8.250 nan 0.000 0.441 718 Q N -0.522 119.230 119.800 -0.079 0.000 2.181 718 Q HA -0.191 4.115 4.340 -0.057 0.000 0.205 718 Q C 2.227 178.099 176.000 -0.213 0.000 0.980 718 Q CA 2.022 57.758 55.803 -0.112 0.000 0.862 718 Q CB 0.040 28.741 28.738 -0.062 0.000 0.905 718 Q HN 0.539 nan 8.270 nan 0.000 0.429 719 R N -1.329 118.970 120.500 -0.336 0.000 2.237 719 R HA 0.014 4.320 4.340 -0.057 0.000 0.195 719 R C 0.126 175.902 176.300 -0.874 0.000 0.956 719 R CA 0.658 56.398 56.100 -0.600 0.000 1.029 719 R CB 0.473 30.342 30.300 -0.717 0.000 0.972 719 R HN 0.190 nan 8.270 nan 0.000 0.493 720 Y N -0.242 119.824 120.300 -0.390 0.000 2.713 720 Y HA 0.269 4.784 4.550 -0.058 0.000 0.269 720 Y C 1.328 177.007 175.900 -0.368 0.000 1.106 720 Y CA -0.282 57.563 58.100 -0.425 0.000 1.174 720 Y CB 0.563 38.643 38.460 -0.633 0.000 1.186 720 Y HN 0.079 nan 8.280 nan 0.000 0.555 721 S N -0.456 115.135 115.700 -0.183 0.000 2.377 721 S HA -0.111 4.325 4.470 -0.057 0.000 0.223 721 S C 1.558 176.114 174.600 -0.074 0.000 1.030 721 S CA 0.431 58.561 58.200 -0.118 0.000 0.970 721 S CB -0.424 62.712 63.200 -0.105 0.000 0.830 721 S HN 0.541 nan 8.310 nan 0.000 0.473 722 I N 0.806 121.328 120.570 -0.079 0.000 3.421 722 I HA 0.125 4.261 4.170 -0.057 0.000 0.321 722 I C 0.365 176.464 176.117 -0.029 0.000 1.159 722 I CA 0.510 61.776 61.300 -0.058 0.000 1.207 722 I CB -0.296 37.662 38.000 -0.071 0.000 0.988 722 I HN 0.286 nan 8.210 nan 0.000 0.569 723 L N 1.139 122.350 121.223 -0.020 0.000 3.217 723 L HA 0.452 4.757 4.340 -0.057 0.000 0.288 723 L C 0.421 177.283 176.870 -0.013 0.000 1.202 723 L CA 0.251 55.087 54.840 -0.008 0.000 1.027 723 L CB 0.733 42.797 42.059 0.007 0.000 1.427 723 L HN 0.278 nan 8.230 nan 0.000 0.600 724 A N -0.884 121.927 122.820 -0.016 0.000 2.942 724 A HA 0.354 4.640 4.320 -0.057 0.000 0.229 724 A C -2.339 175.237 177.584 -0.013 0.000 1.326 724 A CA -0.248 51.783 52.037 -0.010 0.000 1.355 724 A CB -0.411 18.589 19.000 -0.001 0.000 1.231 724 A HN -0.024 nan 8.150 nan 0.000 0.851 725 P HA 0.008 nan 4.420 nan 0.000 0.233 725 P C 0.230 177.519 177.300 -0.019 0.000 1.167 725 P CA 0.861 63.946 63.100 -0.025 0.000 0.770 725 P CB 0.045 31.724 31.700 -0.036 0.000 0.837 726 N N 0.293 118.985 118.700 -0.013 0.000 2.758 726 N HA 0.346 5.052 4.740 -0.057 0.000 0.293 726 N C 0.503 176.011 175.510 -0.004 0.000 1.273 726 N CA 0.088 53.133 53.050 -0.009 0.000 1.022 726 N CB 0.244 38.727 38.487 -0.007 0.000 1.334 726 N HN 0.086 nan 8.380 nan 0.000 0.519 727 A N -0.224 122.594 122.820 -0.003 0.000 2.418 727 A HA 0.239 4.525 4.320 -0.057 0.000 0.204 727 A C -0.103 177.482 177.584 0.003 0.000 1.744 727 A CA -0.279 51.759 52.037 0.002 0.000 1.159 727 A CB -0.164 18.840 19.000 0.006 0.000 1.020 727 A HN 0.172 nan 8.150 nan 0.000 0.451 728 I N 2.727 123.295 120.570 -0.003 0.000 2.460 728 I HA 0.341 4.477 4.170 -0.057 0.000 0.277 728 I C -1.917 174.196 176.117 -0.006 0.000 1.057 728 I CA -1.582 59.716 61.300 -0.003 0.000 1.179 728 I CB 0.988 38.982 38.000 -0.009 0.000 1.329 728 I HN 0.148 nan 8.210 nan 0.000 0.478 735 G N 2.783 111.599 108.800 0.026 0.000 2.448 735 G HA2 -0.258 3.667 3.960 -0.057 0.000 0.219 735 G HA3 -0.258 3.667 3.960 -0.057 0.000 0.219 735 G C 1.187 176.075 174.900 -0.020 0.000 1.127 735 G CA 0.632 45.776 45.100 0.072 0.000 0.766 735 G HN 0.428 nan 8.290 nan 0.000 0.552 736 K N 0.452 120.716 120.400 -0.228 0.000 2.366 736 K HA -0.042 4.243 4.320 -0.057 0.000 0.198 736 K C 2.336 178.667 176.600 -0.449 0.000 1.044 736 K CA 1.511 57.350 56.287 -0.746 0.000 0.973 736 K CB 0.016 32.134 32.500 -0.636 0.000 0.767 736 K HN 0.492 nan 8.250 nan 0.000 0.475 737 T N -2.390 112.053 114.554 -0.186 0.000 3.039 737 T HA 0.032 4.347 4.350 -0.057 0.000 0.250 737 T C 1.960 176.650 174.700 -0.016 0.000 1.052 737 T CA 0.137 62.183 62.100 -0.090 0.000 1.125 737 T CB -0.139 68.695 68.868 -0.057 0.000 0.908 737 T HN -0.139 nan 8.240 nan 0.000 0.473 738 V N 2.967 122.886 119.914 0.008 0.000 2.287 738 V HA -0.216 3.870 4.120 -0.057 0.000 0.248 738 V C 2.953 179.124 176.094 0.128 0.000 1.053 738 V CA 2.429 64.762 62.300 0.055 0.000 1.027 738 V CB -0.926 30.932 31.823 0.058 0.000 0.646 738 V HN 0.613 nan 8.190 nan 0.000 0.447 739 S N -0.662 115.173 115.700 0.225 0.000 2.406 739 S HA -0.217 4.219 4.470 -0.057 0.000 0.228 739 S C 1.884 176.666 174.600 0.302 0.000 1.020 739 S CA 1.337 59.833 58.200 0.494 0.000 0.965 739 S CB -0.322 63.338 63.200 0.767 0.000 0.798 739 S HN 0.742 nan 8.310 nan 0.000 0.488 740 E N 1.907 122.187 120.200 0.134 0.000 2.110 740 E HA -0.196 4.120 4.350 -0.057 0.000 0.193 740 E C 2.240 178.903 176.600 0.105 0.000 0.988 740 E CA 1.560 58.021 56.400 0.102 0.000 0.804 740 E CB -0.268 29.445 29.700 0.021 0.000 0.745 740 E HN 0.618 nan 8.360 nan 0.000 0.458 741 K N 0.955 121.409 120.400 0.091 0.000 1.980 741 K HA -0.047 4.238 4.320 -0.057 0.000 0.208 741 K C 1.945 178.592 176.600 0.079 0.000 1.043 741 K CA 1.335 57.663 56.287 0.069 0.000 0.938 741 K CB -1.201 31.327 32.500 0.047 0.000 0.724 741 K HN 0.181 nan 8.250 nan 0.000 0.438 742 I N 1.080 121.713 120.570 0.105 0.000 2.091 742 I HA -0.354 3.782 4.170 -0.057 0.000 0.240 742 I C 2.644 178.811 176.117 0.083 0.000 1.046 742 I CA 1.885 63.240 61.300 0.093 0.000 1.306 742 I CB -0.544 37.526 38.000 0.117 0.000 1.018 742 I HN 0.212 nan 8.210 nan 0.000 0.404 743 L N 0.358 121.662 121.223 0.135 0.000 2.265 743 L HA -0.157 4.149 4.340 -0.057 0.000 0.215 743 L C 2.730 179.575 176.870 -0.041 0.000 1.117 743 L CA 0.931 55.768 54.840 -0.004 0.000 0.782 743 L CB -0.706 41.308 42.059 -0.075 0.000 0.914 743 L HN 0.291 nan 8.230 nan 0.000 0.441 744 A N 0.383 123.224 122.820 0.035 0.000 1.874 744 A HA 0.036 4.322 4.320 -0.057 0.000 0.214 744 A C 2.433 180.032 177.584 0.026 0.000 1.189 744 A CA 1.185 53.250 52.037 0.047 0.000 0.615 744 A CB -1.141 17.896 19.000 0.063 0.000 0.830 744 A HN 0.360 nan 8.150 nan 0.000 0.443 745 G N 0.147 108.961 108.800 0.023 0.000 2.514 745 G HA2 -0.233 3.693 3.960 -0.057 0.000 0.217 745 G HA3 -0.233 3.693 3.960 -0.057 0.000 0.217 745 G C 1.339 176.239 174.900 0.001 0.000 1.198 745 G CA 1.215 46.322 45.100 0.012 0.000 0.780 745 G HN 0.392 nan 8.290 nan 0.000 0.565 746 L N 0.765 121.981 121.223 -0.011 0.000 2.661 746 L HA -0.063 4.243 4.340 -0.057 0.000 0.236 746 L C 1.266 178.121 176.870 -0.025 0.000 1.176 746 L CA 1.109 55.931 54.840 -0.029 0.000 0.836 746 L CB -0.462 41.563 42.059 -0.057 0.000 0.960 746 L HN 0.428 nan 8.230 nan 0.000 0.455 747 Q N -0.719 119.076 119.800 -0.008 0.000 2.439 747 Q HA -0.268 4.037 4.340 -0.057 0.000 0.325 747 Q C 0.283 176.286 176.000 0.005 0.000 1.372 747 Q CA 0.697 56.505 55.803 0.008 0.000 0.909 747 Q CB -1.377 27.367 28.738 0.009 0.000 1.167 747 Q HN 0.533 nan 8.270 nan 0.000 0.418 748 M N 0.787 120.374 119.600 -0.021 0.000 2.200 748 M HA 0.157 4.603 4.480 -0.057 0.000 0.355 748 M C 0.016 176.383 176.300 0.112 0.000 1.283 748 M CA -0.222 55.052 55.300 -0.044 0.000 1.124 748 M CB 0.794 33.239 32.600 -0.259 0.000 1.625 748 M HN 0.079 nan 8.290 nan 0.000 0.463 749 D N 6.951 127.437 120.400 0.145 0.000 2.472 749 D HA 0.056 4.661 4.640 -0.057 0.000 0.248 749 D C -1.623 174.910 176.300 0.389 0.000 1.174 749 D CA -1.600 52.522 54.000 0.203 0.000 0.883 749 D CB 1.046 41.929 40.800 0.137 0.000 1.149 749 D HN 0.414 nan 8.370 nan 0.000 0.488 750 P HA -0.187 nan 4.420 nan 0.000 0.220 750 P C 0.842 178.021 177.300 -0.203 0.000 1.144 750 P CA 1.068 64.125 63.100 -0.071 0.000 0.800 750 P CB 0.183 31.814 31.700 -0.115 0.000 0.772 751 A N 0.959 123.784 122.820 0.008 0.000 1.832 751 A HA -0.126 4.160 4.320 -0.057 0.000 0.214 751 A C 2.335 180.009 177.584 0.150 0.000 1.200 751 A CA 2.243 54.295 52.037 0.026 0.000 0.610 751 A CB -1.814 17.234 19.000 0.081 0.000 0.842 751 A HN 0.264 nan 8.150 nan 0.000 0.444 752 E N -1.093 119.279 120.200 0.285 0.000 2.499 752 E HA 0.240 4.555 4.350 -0.057 0.000 0.207 752 E C 0.167 177.137 176.600 0.616 0.000 1.175 752 E CA 1.038 57.679 56.400 0.402 0.000 0.932 752 E CB -1.379 28.487 29.700 0.277 0.000 0.906 752 E HN 1.185 nan 8.360 nan 0.000 0.556 753 Y N -3.946 116.471 120.300 0.196 0.000 2.774 753 Y HA 0.728 5.244 4.550 -0.058 0.000 0.346 753 Y C -1.050 174.704 175.900 -0.244 0.000 1.222 753 Y CA -2.271 55.918 58.100 0.149 0.000 1.088 753 Y CB 0.818 39.464 38.460 0.311 0.000 1.354 753 Y HN -0.105 nan 8.280 nan 0.000 0.455 754 R N 1.671 121.993 120.500 -0.298 0.000 2.680 754 R HA 0.493 4.799 4.340 -0.057 0.000 0.269 754 R C 0.240 176.385 176.300 -0.258 0.000 1.026 754 R CA -0.585 55.185 56.100 -0.550 0.000 0.889 754 R CB 2.263 32.017 30.300 -0.911 0.000 1.241 754 R HN 0.931 nan 8.270 nan 0.000 0.463 755 L N 1.193 122.256 121.223 -0.268 0.000 2.077 755 L HA -0.039 4.266 4.340 -0.057 0.000 0.247 755 L C 1.126 178.000 176.870 0.006 0.000 1.084 755 L CA 1.554 56.341 54.840 -0.088 0.000 0.864 755 L CB -0.909 41.069 42.059 -0.136 0.000 0.925 755 L HN 0.903 nan 8.230 nan 0.000 0.427 756 G N -2.119 106.647 108.800 -0.056 0.000 2.650 756 G HA2 -0.059 3.867 3.960 -0.057 0.000 0.686 756 G HA3 -0.059 3.867 3.960 -0.057 0.000 0.686 756 G C 0.207 175.181 174.900 0.123 0.000 1.205 756 G CA 0.087 45.179 45.100 -0.014 0.000 0.781 756 G HN 0.804 nan 8.290 nan 0.000 0.648 757 T N -3.101 111.510 114.554 0.095 0.000 2.837 757 T HA 0.100 4.416 4.350 -0.057 0.000 0.248 757 T C 2.356 177.207 174.700 0.251 0.000 1.033 757 T CA 2.632 64.810 62.100 0.131 0.000 1.150 757 T CB -0.402 68.503 68.868 0.062 0.000 0.865 757 T HN 1.799 nan 8.240 nan 0.000 0.425 758 T N -0.386 114.269 114.554 0.169 0.000 3.040 758 T HA 0.338 4.654 4.350 -0.057 0.000 0.250 758 T C 0.387 175.044 174.700 -0.073 0.000 1.058 758 T CA -0.455 61.744 62.100 0.165 0.000 0.988 758 T CB -0.242 68.681 68.868 0.091 0.000 0.993 758 T HN 0.812 nan 8.240 nan 0.000 0.519 759 K N 0.399 120.648 120.400 -0.252 0.000 2.536 759 K HA 0.666 4.952 4.320 -0.057 0.000 0.269 759 K C -1.534 174.728 176.600 -0.564 0.000 0.965 759 K CA -1.118 54.818 56.287 -0.585 0.000 0.860 759 K CB 2.029 34.389 32.500 -0.234 0.000 1.423 759 K HN -0.072 nan 8.250 nan 0.000 0.438 760 V N 0.904 120.351 119.914 -0.779 0.000 2.567 760 V HA 0.456 4.541 4.120 -0.057 0.000 0.289 760 V C -0.818 174.930 176.094 -0.576 0.000 1.049 760 V CA -0.610 61.318 62.300 -0.620 0.000 0.969 760 V CB 0.114 31.338 31.823 -0.998 0.000 0.995 760 V HN 0.578 nan 8.190 nan 0.000 0.471 761 F N 3.886 123.474 119.950 -0.602 0.000 2.403 761 F HA 0.668 5.161 4.527 -0.058 0.000 0.355 761 F C -0.452 175.238 175.800 -0.182 0.000 1.119 761 F CA -0.885 56.935 58.000 -0.299 0.000 1.007 761 F CB 1.282 40.309 39.000 0.046 0.000 1.194 761 F HN 0.289 nan 8.300 nan 0.000 0.443 762 F N 2.945 123.055 119.950 0.266 0.000 2.427 762 F HA 0.414 4.907 4.527 -0.058 0.000 0.346 762 F C 0.644 176.594 175.800 0.250 0.000 1.120 762 F CA -1.430 56.731 58.000 0.270 0.000 1.033 762 F CB 1.146 40.193 39.000 0.077 0.000 1.126 762 F HN 0.346 nan 8.300 nan 0.000 0.462 763 K N 1.642 122.370 120.400 0.547 0.000 2.323 763 K HA 0.332 4.618 4.320 -0.057 0.000 0.259 763 K C 0.295 176.944 176.600 0.082 0.000 0.993 763 K CA -0.064 56.325 56.287 0.170 0.000 0.866 763 K CB 0.330 33.005 32.500 0.292 0.000 0.997 763 K HN 0.808 nan 8.250 nan 0.000 0.524 764 A N 0.434 123.234 122.820 -0.034 0.000 2.483 764 A HA 0.360 4.646 4.320 -0.057 0.000 0.238 764 A C 1.226 178.818 177.584 0.013 0.000 1.070 764 A CA 0.578 52.605 52.037 -0.016 0.000 0.770 764 A CB -0.553 18.408 19.000 -0.065 0.000 1.008 764 A HN 0.989 nan 8.150 nan 0.000 0.497 765 G N 0.453 109.260 108.800 0.011 0.000 2.674 765 G HA2 -0.340 3.586 3.960 -0.057 0.000 0.236 765 G HA3 -0.340 3.586 3.960 -0.057 0.000 0.236 765 G C 1.263 176.159 174.900 -0.007 0.000 1.178 765 G CA 1.077 46.178 45.100 0.002 0.000 0.721 765 G HN 1.380 nan 8.290 nan 0.000 0.515 766 V N 1.021 120.936 119.914 0.002 0.000 2.277 766 V HA -0.280 3.805 4.120 -0.057 0.000 0.253 766 V C 2.763 178.767 176.094 -0.151 0.000 1.067 766 V CA 2.820 65.086 62.300 -0.056 0.000 1.047 766 V CB -0.590 31.232 31.823 -0.001 0.000 0.649 766 V HN 0.533 nan 8.190 nan 0.000 0.447 767 L N 0.659 121.823 121.223 -0.099 0.000 2.131 767 L HA -0.041 4.264 4.340 -0.057 0.000 0.210 767 L C 2.293 179.129 176.870 -0.057 0.000 1.092 767 L CA 2.153 56.918 54.840 -0.124 0.000 0.759 767 L CB -0.945 41.148 42.059 0.058 0.000 0.903 767 L HN 0.310 nan 8.230 nan 0.000 0.435 768 G N -1.019 107.768 108.800 -0.023 0.000 2.408 768 G HA2 -0.278 3.648 3.960 -0.057 0.000 0.217 768 G HA3 -0.278 3.648 3.960 -0.057 0.000 0.217 768 G C 1.359 176.244 174.900 -0.024 0.000 1.150 768 G CA 0.920 46.018 45.100 -0.004 0.000 0.776 768 G HN 0.563 nan 8.290 nan 0.000 0.542 769 N N -0.073 118.592 118.700 -0.058 0.000 2.396 769 N HA 0.084 4.790 4.740 -0.057 0.000 0.180 769 N C 1.998 177.447 175.510 -0.102 0.000 1.028 769 N CA 0.073 53.082 53.050 -0.069 0.000 0.893 769 N CB -0.030 38.413 38.487 -0.074 0.000 0.967 769 N HN 0.233 nan 8.380 nan 0.000 0.440 770 L N 0.775 121.892 121.223 -0.177 0.000 2.179 770 L HA 0.002 4.308 4.340 -0.057 0.000 0.208 770 L C 1.977 178.834 176.870 -0.023 0.000 1.096 770 L CA 0.796 55.474 54.840 -0.269 0.000 0.779 770 L CB -0.132 41.495 42.059 -0.719 0.000 0.922 770 L HN 0.163 nan 8.230 nan 0.000 0.443 771 E N 0.036 120.277 120.200 0.069 0.000 2.347 771 E HA -0.120 4.196 4.350 -0.057 0.000 0.196 771 E C 1.798 178.440 176.600 0.070 0.000 1.008 771 E CA 0.470 56.967 56.400 0.161 0.000 0.852 771 E CB 0.257 30.035 29.700 0.130 0.000 0.783 771 E HN 0.462 nan 8.360 nan 0.000 0.505 772 E N 0.556 120.770 120.200 0.024 0.000 2.005 772 E HA -0.066 4.249 4.350 -0.057 0.000 0.191 772 E C 2.184 178.790 176.600 0.009 0.000 0.987 772 E CA 0.717 57.122 56.400 0.007 0.000 0.814 772 E CB -0.393 29.300 29.700 -0.012 0.000 0.772 772 E HN 0.261 nan 8.360 nan 0.000 0.453 773 M N 0.595 120.192 119.600 -0.004 0.000 2.192 773 M HA -0.219 4.227 4.480 -0.057 0.000 0.259 773 M C 2.404 178.717 176.300 0.022 0.000 1.071 773 M CA 1.554 56.852 55.300 -0.004 0.000 1.082 773 M CB -0.418 32.165 32.600 -0.028 0.000 1.373 773 M HN -0.021 nan 8.290 nan 0.000 0.408 774 R N 0.740 121.278 120.500 0.063 0.000 2.081 774 R HA -0.155 4.151 4.340 -0.057 0.000 0.235 774 R C 1.560 177.874 176.300 0.024 0.000 1.131 774 R CA 1.857 58.004 56.100 0.079 0.000 0.960 774 R CB -0.175 30.222 30.300 0.161 0.000 0.856 774 R HN 0.293 nan 8.270 nan 0.000 0.436 775 D N 0.021 120.433 120.400 0.021 0.000 2.137 775 D HA -0.100 4.506 4.640 -0.057 0.000 0.202 775 D C 1.657 177.957 176.300 0.000 0.000 0.970 775 D CA 1.262 55.265 54.000 0.004 0.000 0.837 775 D CB -0.013 40.791 40.800 0.006 0.000 0.981 775 D HN 0.439 nan 8.370 nan 0.000 0.475 776 E N 0.723 120.924 120.200 0.002 0.000 2.007 776 E HA -0.113 4.203 4.350 -0.057 0.000 0.194 776 E C 2.224 178.822 176.600 -0.002 0.000 0.999 776 E CA 0.648 57.048 56.400 -0.000 0.000 0.811 776 E CB 0.060 29.759 29.700 -0.002 0.000 0.762 776 E HN 0.055 nan 8.360 nan 0.000 0.450 777 R N 0.678 121.176 120.500 -0.003 0.000 2.096 777 R HA -0.166 4.140 4.340 -0.057 0.000 0.240 777 R C 2.528 178.821 176.300 -0.011 0.000 1.139 777 R CA 0.919 57.016 56.100 -0.006 0.000 0.952 777 R CB -1.037 29.259 30.300 -0.007 0.000 0.854 777 R HN 0.212 nan 8.270 nan 0.000 0.436 778 L N 0.855 122.069 121.223 -0.015 0.000 2.191 778 L HA -0.079 4.227 4.340 -0.057 0.000 0.212 778 L C 2.269 179.129 176.870 -0.016 0.000 1.103 778 L CA 1.659 56.483 54.840 -0.025 0.000 0.769 778 L CB -0.432 41.607 42.059 -0.033 0.000 0.908 778 L HN 0.018 nan 8.230 nan 0.000 0.438 779 S N -0.883 114.813 115.700 -0.007 0.000 2.362 779 S HA -0.156 4.280 4.470 -0.057 0.000 0.221 779 S C 1.973 176.578 174.600 0.009 0.000 1.032 779 S CA 1.232 59.432 58.200 0.000 0.000 0.973 779 S CB -0.117 63.084 63.200 0.001 0.000 0.849 779 S HN 0.511 nan 8.310 nan 0.000 0.465 780 K N 0.938 121.342 120.400 0.007 0.000 1.977 780 K HA -0.122 4.164 4.320 -0.057 0.000 0.218 780 K C 1.825 178.439 176.600 0.022 0.000 1.051 780 K CA 2.057 58.353 56.287 0.014 0.000 0.953 780 K CB -0.572 31.933 32.500 0.009 0.000 0.727 780 K HN 0.279 nan 8.250 nan 0.000 0.445 781 I N 1.200 121.776 120.570 0.011 0.000 2.181 781 I HA -0.356 3.780 4.170 -0.057 0.000 0.247 781 I C 2.123 178.264 176.117 0.040 0.000 1.081 781 I CA 1.430 62.737 61.300 0.011 0.000 1.340 781 I CB -0.249 37.738 38.000 -0.022 0.000 1.036 781 I HN 0.342 nan 8.210 nan 0.000 0.417 782 I N -0.742 119.847 120.570 0.032 0.000 2.394 782 I HA -0.237 3.898 4.170 -0.057 0.000 0.251 782 I C 2.472 178.656 176.117 0.112 0.000 1.136 782 I CA 1.176 62.515 61.300 0.065 0.000 1.425 782 I CB -0.529 37.490 38.000 0.032 0.000 1.079 782 I HN 0.207 nan 8.210 nan 0.000 0.425 783 S N 0.646 116.390 115.700 0.074 0.000 2.357 783 S HA -0.057 4.379 4.470 -0.057 0.000 0.221 783 S C 2.033 176.683 174.600 0.083 0.000 1.031 783 S CA 1.106 59.346 58.200 0.065 0.000 0.982 783 S CB -0.080 63.144 63.200 0.040 0.000 0.853 783 S HN 0.331 nan 8.310 nan 0.000 0.458 784 M N -0.145 119.508 119.600 0.089 0.000 2.267 784 M HA -0.111 4.335 4.480 -0.057 0.000 0.263 784 M C 1.793 178.187 176.300 0.156 0.000 1.063 784 M CA 1.372 56.734 55.300 0.102 0.000 1.090 784 M CB -0.429 32.216 32.600 0.076 0.000 1.392 784 M HN 0.349 nan 8.290 nan 0.000 0.422 785 F N 0.591 120.540 119.950 -0.001 0.000 2.664 785 F HA -0.008 4.485 4.527 -0.057 0.000 0.296 785 F C 2.173 177.997 175.800 0.040 0.000 1.125 785 F CA 0.926 58.924 58.000 -0.003 0.000 1.444 785 F CB 0.000 38.974 39.000 -0.044 0.000 1.114 785 F HN 0.070 nan 8.300 nan 0.000 0.576 786 Q N -0.420 119.411 119.800 0.052 0.000 2.250 786 Q HA 0.070 4.376 4.340 -0.057 0.000 0.200 786 Q C 2.389 178.357 176.000 -0.054 0.000 0.941 786 Q CA 0.863 56.640 55.803 -0.044 0.000 0.872 786 Q CB -0.075 28.681 28.738 0.029 0.000 0.965 786 Q HN 0.450 nan 8.270 nan 0.000 0.480 787 A N 0.052 122.877 122.820 0.008 0.000 1.873 787 A HA -0.230 4.056 4.320 -0.057 0.000 0.215 787 A C 1.597 179.183 177.584 0.003 0.000 1.186 787 A CA 1.705 53.750 52.037 0.014 0.000 0.616 787 A CB -0.727 18.301 19.000 0.048 0.000 0.823 787 A HN 0.356 nan 8.150 nan 0.000 0.442 788 H N -0.329 118.679 119.070 -0.103 0.000 2.422 788 H HA -0.008 4.514 4.556 -0.057 0.000 0.298 788 H C 1.739 176.961 175.328 -0.178 0.000 1.098 788 H CA 1.884 57.859 56.048 -0.122 0.000 1.315 788 H CB -0.059 29.619 29.762 -0.140 0.000 1.382 788 H HN 0.430 nan 8.280 nan 0.000 0.523 789 I N -0.528 119.922 120.570 -0.200 0.000 2.617 789 I HA -0.157 3.979 4.170 -0.057 0.000 0.256 789 I C 2.242 178.294 176.117 -0.109 0.000 1.167 789 I CA 0.726 61.871 61.300 -0.258 0.000 1.469 789 I CB -0.228 37.553 38.000 -0.364 0.000 1.098 789 I HN 0.252 nan 8.210 nan 0.000 0.436 790 R N 0.695 121.148 120.500 -0.079 0.000 2.073 790 R HA -0.057 4.248 4.340 -0.057 0.000 0.229 790 R C 2.366 178.649 176.300 -0.027 0.000 1.120 790 R CA 1.410 57.486 56.100 -0.040 0.000 0.967 790 R CB -0.471 29.809 30.300 -0.034 0.000 0.862 790 R HN 0.359 nan 8.270 nan 0.000 0.436 791 G N -0.241 108.527 108.800 -0.054 0.000 2.443 791 G HA2 -0.296 3.630 3.960 -0.057 0.000 0.219 791 G HA3 -0.296 3.630 3.960 -0.057 0.000 0.219 791 G C 1.194 176.063 174.900 -0.052 0.000 1.131 791 G CA 0.330 45.383 45.100 -0.079 0.000 0.775 791 G HN 0.336 nan 8.290 nan 0.000 0.547 792 Y N 1.082 121.275 120.300 -0.179 0.000 2.184 792 Y HA 0.082 4.597 4.550 -0.057 0.000 0.290 792 Y C 2.470 178.311 175.900 -0.098 0.000 1.129 792 Y CA 1.038 59.049 58.100 -0.148 0.000 1.144 792 Y CB -0.403 37.972 38.460 -0.141 0.000 0.995 792 Y HN 0.083 nan 8.280 nan 0.000 0.513 793 L N -0.677 120.735 121.223 0.315 0.000 2.083 793 L HA -0.236 4.070 4.340 -0.057 0.000 0.209 793 L C 2.282 179.183 176.870 0.052 0.000 1.083 793 L CA 0.820 55.779 54.840 0.197 0.000 0.752 793 L CB -0.596 41.531 42.059 0.113 0.000 0.899 793 L HN 0.271 nan 8.230 nan 0.000 0.433 794 I N 0.188 120.765 120.570 0.013 0.000 2.072 794 I HA -0.275 3.861 4.170 -0.057 0.000 0.235 794 I C 2.665 178.759 176.117 -0.038 0.000 1.058 794 I CA 1.499 62.791 61.300 -0.013 0.000 1.320 794 I CB -0.841 37.138 38.000 -0.036 0.000 1.047 794 I HN 0.148 nan 8.210 nan 0.000 0.397 795 R N 0.232 120.666 120.500 -0.110 0.000 2.170 795 R HA -0.260 4.046 4.340 -0.057 0.000 0.242 795 R C 2.123 178.352 176.300 -0.119 0.000 1.145 795 R CA 1.626 57.623 56.100 -0.171 0.000 0.984 795 R CB -0.364 29.795 30.300 -0.235 0.000 0.869 795 R HN 0.282 nan 8.270 nan 0.000 0.455 796 K N 1.169 121.479 120.400 -0.149 0.000 2.057 796 K HA -0.063 4.223 4.320 -0.057 0.000 0.206 796 K C 0.524 177.107 176.600 -0.027 0.000 1.050 796 K CA 1.686 57.885 56.287 -0.146 0.000 0.935 796 K CB 0.087 32.492 32.500 -0.158 0.000 0.715 796 K HN 0.096 nan 8.250 nan 0.000 0.439 797 A N 0.155 122.983 122.820 0.014 0.000 3.016 797 A HA 0.285 4.571 4.320 -0.057 0.000 0.303 797 A C -0.189 177.467 177.584 0.120 0.000 1.507 797 A CA -0.554 51.510 52.037 0.044 0.000 1.196 797 A CB -0.509 18.511 19.000 0.033 0.000 1.169 797 A HN 0.522 nan 8.150 nan 0.000 0.544 798 Y N 0.828 121.096 120.300 -0.054 0.000 2.572 798 Y HA 0.198 4.714 4.550 -0.057 0.000 0.274 798 Y C 1.803 177.678 175.900 -0.043 0.000 1.135 798 Y CA 0.866 58.937 58.100 -0.049 0.000 1.230 798 Y CB 0.216 38.641 38.460 -0.058 0.000 1.293 798 Y HN 0.480 nan 8.280 nan 0.000 0.501 799 K N 0.549 120.943 120.400 -0.010 0.000 2.001 799 K HA -0.176 4.109 4.320 -0.057 0.000 0.208 799 K C 1.916 178.452 176.600 -0.107 0.000 1.048 799 K CA 1.495 57.727 56.287 -0.091 0.000 0.932 799 K CB -0.032 32.448 32.500 -0.034 0.000 0.715 799 K HN -0.089 nan 8.250 nan 0.000 0.437 800 K N 0.921 121.288 120.400 -0.056 0.000 2.366 800 K HA -0.078 4.208 4.320 -0.057 0.000 0.202 800 K C 1.531 178.088 176.600 -0.071 0.000 1.045 800 K CA 0.907 57.164 56.287 -0.051 0.000 0.934 800 K CB -0.054 32.432 32.500 -0.023 0.000 0.746 800 K HN 0.200 nan 8.250 nan 0.000 0.470 801 L N 0.084 121.242 121.223 -0.108 0.000 2.607 801 L HA 0.038 4.344 4.340 -0.057 0.000 0.228 801 L C 1.342 178.098 176.870 -0.189 0.000 1.123 801 L CA 0.587 55.353 54.840 -0.124 0.000 0.890 801 L CB -0.016 41.989 42.059 -0.090 0.000 1.103 801 L HN 0.333 nan 8.230 nan 0.000 0.468 802 Q N -0.742 118.920 119.800 -0.230 0.000 2.387 802 Q HA -0.044 4.261 4.340 -0.057 0.000 0.212 802 Q C 1.200 177.119 176.000 -0.136 0.000 0.925 802 Q CA 0.557 56.227 55.803 -0.222 0.000 0.901 802 Q CB 0.256 28.826 28.738 -0.279 0.000 1.020 802 Q HN 0.347 nan 8.270 nan 0.000 0.545 803 D N 1.859 122.189 120.400 -0.116 0.000 2.117 803 D HA -0.164 4.442 4.640 -0.057 0.000 0.197 803 D C 1.810 178.069 176.300 -0.070 0.000 0.987 803 D CA 1.256 55.207 54.000 -0.081 0.000 0.829 803 D CB -0.143 40.616 40.800 -0.068 0.000 0.961 803 D HN 0.232 nan 8.370 nan 0.000 0.460 804 Q N -0.340 119.418 119.800 -0.070 0.000 2.230 804 Q HA 0.001 4.307 4.340 -0.057 0.000 0.202 804 Q C 2.133 178.098 176.000 -0.058 0.000 0.963 804 Q CA 0.367 56.136 55.803 -0.057 0.000 0.866 804 Q CB 0.167 28.875 28.738 -0.050 0.000 0.931 804 Q HN 0.099 nan 8.270 nan 0.000 0.452 805 R N 0.648 121.106 120.500 -0.070 0.000 2.148 805 R HA -0.081 4.225 4.340 -0.057 0.000 0.227 805 R C 1.712 177.978 176.300 -0.056 0.000 1.103 805 R CA 0.936 56.997 56.100 -0.064 0.000 0.983 805 R CB -0.011 30.243 30.300 -0.077 0.000 0.874 805 R HN 0.305 nan 8.270 nan 0.000 0.451 806 I N -0.936 119.598 120.570 -0.059 0.000 2.270 806 I HA -0.058 4.077 4.170 -0.057 0.000 0.239 806 I C 2.332 178.420 176.117 -0.048 0.000 1.080 806 I CA 1.020 62.289 61.300 -0.052 0.000 1.383 806 I CB -0.607 37.361 38.000 -0.054 0.000 1.097 806 I HN 0.220 nan 8.210 nan 0.000 0.420 807 G N 0.890 109.661 108.800 -0.049 0.000 2.549 807 G HA2 -0.262 3.663 3.960 -0.057 0.000 0.222 807 G HA3 -0.262 3.663 3.960 -0.057 0.000 0.222 807 G C 1.581 176.454 174.900 -0.045 0.000 1.100 807 G CA 0.830 45.902 45.100 -0.046 0.000 0.739 807 G HN 0.283 nan 8.290 nan 0.000 0.577 808 L N -0.504 120.693 121.223 -0.044 0.000 2.253 808 L HA 0.308 4.614 4.340 -0.057 0.000 0.205 808 L C 2.762 179.609 176.870 -0.038 0.000 1.078 808 L CA 1.325 56.141 54.840 -0.040 0.000 0.805 808 L CB -0.040 41.997 42.059 -0.037 0.000 0.963 808 L HN 0.063 nan 8.230 nan 0.000 0.459 809 S N -1.096 114.581 115.700 -0.038 0.000 2.402 809 S HA -0.116 4.320 4.470 -0.057 0.000 0.229 809 S C 1.845 176.422 174.600 -0.038 0.000 1.021 809 S CA 1.174 59.353 58.200 -0.036 0.000 0.974 809 S CB -0.201 62.977 63.200 -0.036 0.000 0.800 809 S HN 0.281 nan 8.310 nan 0.000 0.484 810 V N 2.591 122.480 119.914 -0.042 0.000 2.214 810 V HA -0.206 3.880 4.120 -0.057 0.000 0.244 810 V C 2.073 178.138 176.094 -0.048 0.000 1.045 810 V CA 1.927 64.200 62.300 -0.045 0.000 0.993 810 V CB -0.659 31.135 31.823 -0.048 0.000 0.633 810 V HN 0.468 nan 8.190 nan 0.000 0.449 811 I N -0.465 120.073 120.570 -0.053 0.000 2.181 811 I HA -0.404 3.732 4.170 -0.057 0.000 0.247 811 I C 2.641 178.728 176.117 -0.050 0.000 1.081 811 I CA 1.928 63.191 61.300 -0.061 0.000 1.340 811 I CB -0.631 37.332 38.000 -0.062 0.000 1.036 811 I HN 0.475 nan 8.210 nan 0.000 0.417 812 Q N 0.133 119.910 119.800 -0.038 0.000 2.079 812 Q HA -0.196 4.109 4.340 -0.057 0.000 0.200 812 Q C 2.439 178.427 176.000 -0.019 0.000 0.974 812 Q CA 1.265 57.053 55.803 -0.026 0.000 0.840 812 Q CB -0.152 28.572 28.738 -0.023 0.000 0.898 812 Q HN 0.477 nan 8.270 nan 0.000 0.430 813 R N 0.587 121.072 120.500 -0.025 0.000 2.119 813 R HA -0.008 4.298 4.340 -0.057 0.000 0.222 813 R C 1.139 177.426 176.300 -0.023 0.000 1.088 813 R CA 0.823 56.909 56.100 -0.023 0.000 0.984 813 R CB 0.045 30.327 30.300 -0.029 0.000 0.884 813 R HN 0.223 nan 8.270 nan 0.000 0.447 814 N N 0.199 118.881 118.700 -0.031 0.000 2.383 814 N HA 0.014 4.719 4.740 -0.057 0.000 0.192 814 N C 1.108 176.606 175.510 -0.021 0.000 1.141 814 N CA 0.170 53.201 53.050 -0.033 0.000 0.851 814 N CB 0.381 38.836 38.487 -0.054 0.000 0.976 814 N HN 0.289 nan 8.380 nan 0.000 0.465 815 I N -0.407 120.162 120.570 -0.002 0.000 3.883 815 I HA 0.047 4.182 4.170 -0.057 0.000 0.305 815 I C 2.050 178.254 176.117 0.145 0.000 1.247 815 I CA 0.102 61.422 61.300 0.033 0.000 1.350 815 I CB 0.387 38.368 38.000 -0.032 0.000 1.194 815 I HN -0.152 nan 8.210 nan 0.000 0.441 816 R N 0.625 121.168 120.500 0.071 0.000 2.189 816 R HA -0.099 4.206 4.340 -0.057 0.000 0.223 816 R C 2.151 178.478 176.300 0.044 0.000 1.092 816 R CA 1.025 57.160 56.100 0.058 0.000 0.989 816 R CB 0.058 30.369 30.300 0.019 0.000 0.876 816 R HN 0.102 nan 8.270 nan 0.000 0.457 817 K N -0.677 119.747 120.400 0.040 0.000 1.995 817 K HA -0.158 4.128 4.320 -0.057 0.000 0.207 817 K C 1.712 178.324 176.600 0.020 0.000 1.041 817 K CA 1.351 57.634 56.287 -0.008 0.000 0.942 817 K CB -0.445 32.038 32.500 -0.028 0.000 0.731 817 K HN 0.249 nan 8.250 nan 0.000 0.439 818 W N 2.011 123.223 121.300 -0.147 0.000 2.389 818 W HA -0.178 4.448 4.660 -0.057 0.000 0.267 818 W C 1.397 177.845 176.519 -0.118 0.000 1.219 818 W CA 0.848 58.093 57.345 -0.165 0.000 1.189 818 W CB 0.043 29.430 29.460 -0.122 0.000 1.129 818 W HN 0.031 nan 8.180 nan 0.000 0.581 819 L N -0.817 120.489 121.223 0.138 0.000 2.102 819 L HA -0.109 4.197 4.340 -0.057 0.000 0.202 819 L C 2.227 179.032 176.870 -0.108 0.000 1.076 819 L CA 1.035 55.868 54.840 -0.011 0.000 0.761 819 L CB -1.168 40.968 42.059 0.130 0.000 0.921 819 L HN -0.116 nan 8.230 nan 0.000 0.444 820 V N 0.236 120.107 119.914 -0.072 0.000 2.871 820 V HA -0.199 3.887 4.120 -0.057 0.000 0.256 820 V C 2.268 178.297 176.094 -0.107 0.000 1.082 820 V CA 0.986 63.242 62.300 -0.073 0.000 1.105 820 V CB 0.276 32.058 31.823 -0.069 0.000 0.713 820 V HN 0.367 nan 8.190 nan 0.000 0.473 821 L N -0.339 120.757 121.223 -0.213 0.000 2.217 821 L HA -0.005 4.300 4.340 -0.057 0.000 0.211 821 L C 2.369 179.127 176.870 -0.187 0.000 1.107 821 L CA 1.650 56.310 54.840 -0.300 0.000 0.783 821 L CB -0.425 41.296 42.059 -0.563 0.000 0.919 821 L HN 0.110 nan 8.230 nan 0.000 0.442 822 R N -0.438 119.933 120.500 -0.216 0.000 2.275 822 R HA 0.036 4.341 4.340 -0.057 0.000 0.199 822 R C 0.670 177.042 176.300 0.120 0.000 0.989 822 R CA 0.426 56.523 56.100 -0.006 0.000 1.016 822 R CB -0.183 29.944 30.300 -0.289 0.000 0.918 822 R HN 0.328 nan 8.270 nan 0.000 0.473 823 N N -0.035 118.720 118.700 0.093 0.000 2.380 823 N HA -0.047 4.659 4.740 -0.057 0.000 0.255 823 N C -1.573 174.084 175.510 0.246 0.000 1.158 823 N CA -0.196 52.925 53.050 0.118 0.000 0.878 823 N CB 0.132 38.653 38.487 0.056 0.000 1.138 823 N HN 0.074 nan 8.380 nan 0.000 0.509 824 W N 1.793 123.153 121.300 0.100 0.000 2.411 824 W HA 0.388 5.013 4.660 -0.057 0.000 0.317 824 W C 0.968 177.585 176.519 0.163 0.000 1.030 824 W CA -0.727 56.707 57.345 0.149 0.000 1.239 824 W CB 1.085 30.675 29.460 0.215 0.000 1.304 824 W HN 0.016 nan 8.180 nan 0.000 0.437 825 Q N 2.850 122.603 119.800 -0.078 0.000 2.082 825 Q HA -0.279 4.026 4.340 -0.057 0.000 0.211 825 Q C 1.805 177.539 176.000 -0.442 0.000 1.002 825 Q CA 2.522 58.144 55.803 -0.302 0.000 0.868 825 Q CB -0.702 27.764 28.738 -0.453 0.000 0.931 825 Q HN 0.821 nan 8.270 nan 0.000 0.414 826 W N -0.010 120.799 121.300 -0.819 0.000 2.315 826 W HA -0.239 4.386 4.660 -0.057 0.000 0.323 826 W C 2.400 178.649 176.519 -0.451 0.000 1.233 826 W CA 0.826 57.633 57.345 -0.897 0.000 1.267 826 W CB -0.733 27.589 29.460 -1.898 0.000 1.160 826 W HN 0.379 nan 8.180 nan 0.000 0.474 827 W N 1.674 122.896 121.300 -0.129 0.000 2.358 827 W HA -0.234 4.392 4.660 -0.057 0.000 0.303 827 W C 2.043 178.659 176.519 0.162 0.000 1.208 827 W CA 1.817 59.308 57.345 0.244 0.000 1.274 827 W CB -0.573 29.180 29.460 0.488 0.000 1.138 827 W HN -0.068 nan 8.180 nan 0.000 0.515 828 K N 0.333 120.776 120.400 0.071 0.000 1.987 828 K HA -0.286 4.000 4.320 -0.057 0.000 0.216 828 K C 2.223 178.736 176.600 -0.146 0.000 1.051 828 K CA 2.365 58.625 56.287 -0.044 0.000 0.942 828 K CB -0.943 31.551 32.500 -0.010 0.000 0.722 828 K HN 0.148 nan 8.250 nan 0.000 0.444 829 L N 0.424 121.565 121.223 -0.136 0.000 2.081 829 L HA -0.228 4.078 4.340 -0.057 0.000 0.212 829 L C 2.140 178.928 176.870 -0.137 0.000 1.080 829 L CA 1.774 56.530 54.840 -0.141 0.000 0.754 829 L CB -0.866 41.092 42.059 -0.169 0.000 0.893 829 L HN 0.274 nan 8.230 nan 0.000 0.433 830 Y N 0.631 120.777 120.300 -0.257 0.000 2.049 830 Y HA -0.266 4.250 4.550 -0.057 0.000 0.277 830 Y C 2.714 178.357 175.900 -0.427 0.000 1.143 830 Y CA 2.043 59.956 58.100 -0.312 0.000 1.115 830 Y CB -0.912 37.318 38.460 -0.383 0.000 0.975 830 Y HN 0.313 nan 8.280 nan 0.000 0.487 831 S N 0.664 116.185 115.700 -0.299 0.000 2.400 831 S HA -0.292 4.144 4.470 -0.057 0.000 0.234 831 S C 1.894 176.380 174.600 -0.190 0.000 1.049 831 S CA 1.850 59.866 58.200 -0.308 0.000 1.039 831 S CB -0.392 62.551 63.200 -0.428 0.000 0.856 831 S HN 0.461 nan 8.310 nan 0.000 0.465 832 K N 0.594 120.882 120.400 -0.186 0.000 1.991 832 K HA -0.092 4.193 4.320 -0.057 0.000 0.212 832 K C 2.163 178.669 176.600 -0.157 0.000 1.049 832 K CA 1.591 57.793 56.287 -0.140 0.000 0.932 832 K CB -0.693 31.732 32.500 -0.126 0.000 0.717 832 K HN 0.220 nan 8.250 nan 0.000 0.441 833 V N 1.742 121.526 119.914 -0.217 0.000 2.282 833 V HA -0.349 3.736 4.120 -0.057 0.000 0.249 833 V C 2.592 178.553 176.094 -0.222 0.000 1.057 833 V CA 2.662 64.825 62.300 -0.228 0.000 1.032 833 V CB -1.273 30.368 31.823 -0.303 0.000 0.645 833 V HN 0.555 nan 8.190 nan 0.000 0.447 834 K N 0.024 120.251 120.400 -0.288 0.000 2.298 834 K HA -0.298 3.988 4.320 -0.057 0.000 0.206 834 K C 0.057 176.592 176.600 -0.107 0.000 0.807 834 K CA 2.366 58.544 56.287 -0.182 0.000 1.023 834 K CB -3.545 28.907 32.500 -0.080 0.000 1.086 834 K HN 0.750 nan 8.250 nan 0.000 0.566 835 P HA 0.000 nan 4.420 nan 0.000 0.216 835 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 835 P CB 0.000 31.678 31.700 -0.036 0.000 0.726