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 1vle_1_S DATA FIRST_RESID 1 DATA SEQUENCE MGEVVRLTNS STGGPVFVYV KDGKIIRMTP MDFDDAVDAP SWKIEARGKT DATA SEQUENCE FTPPRKTSIA PYTAGFKSMI YSDLRIPYPM KRKSFDPNGE RNPQLRGAGL DATA SEQUENCE SKQDPWSDYE RISWDEATDI VVAEINRIKH AYGPSAILST PSSHHMWGNV DATA SEQUENCE GYRHSTYFRF MNMMGFTYAD HNPDSWEGWH WGGMHMWGFS WRLGNPEQYD DATA SEQUENCE LLEDGLKHAE MIVFWSSDPE TNSGIYAGFE SNIRRQWLKD LGVDFVFIDP DATA SEQUENCE HMNHTARLVA DKWFSPKIGT DHALSFAIAY TWLKEDSYDK EYVAANAHGF DATA SEQUENCE EEWADYVLGK TDGTPKTCEW AEEESGVPAC EIRALARQWA KKNTYLAAGG DATA SEQUENCE LGGWGGACRA SHGIEWARGM IALATMQGMG KPGSNMWSTT QGVPLDYEFY DATA SEQUENCE FPGYAEGGIS GDCENSAAGF KFAWRMFDGK TTFPSPSNLN TSAGQHIPRL DATA SEQUENCE KIPECIMGGK FQWSGKGFAG GDISHQLHQY EYPAPGYSKI KMFWKYGGPH DATA SEQUENCE LGTMTATNRY AKMYTHDSLE FVVSQSIWFE GEVPFADIIL PACTNFERWD DATA SEQUENCE ISEFANCSGY IPDNYQLCNH RVISLQAKCI EPVGESMSDY EIYRLFAKKL DATA SEQUENCE NIEEMFSEGK DELAWCEQYF NATDMPKYMT WDEFFKKGYF VVPDNPNRKK DATA SEQUENCE TVALRWFAEG REKDTPDWGP RLNNQVCRKG LQTTTGKVEF IATSLKNFEE DATA SEQUENCE QGYIDEHRPS MHTYVPAWES QKHSPLAVKY PLGMLSPHPR FSMHTMGDGK DATA SEQUENCE NSYMNYIKDH RVEVDGYKYW IMRVNSIDAE ARGIKNGDLI RAYNDRGSVI DATA SEQUENCE LAAQVTECLQ PGTVHSYESC AVYDPLGTAG KSADRGGCIN ILTPDRYISK DATA SEQUENCE YACGMANNTA LVEIEKWDGD KYEIY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 G N -0.897 107.915 108.800 0.020 0.000 2.870 2 G HA2 0.776 4.728 3.960 -0.015 0.000 0.299 2 G HA3 0.776 4.728 3.960 -0.015 0.000 0.299 2 G C -1.207 173.707 174.900 0.023 0.000 1.324 2 G CA -0.552 44.561 45.100 0.022 0.000 0.808 2 G HN -0.064 nan 8.290 nan 0.000 0.535 3 E N -0.848 119.366 120.200 0.024 0.000 2.292 3 E HA 0.488 4.829 4.350 -0.015 0.000 0.258 3 E C -0.273 176.348 176.600 0.035 0.000 1.115 3 E CA -0.602 55.814 56.400 0.026 0.000 0.929 3 E CB 1.867 31.579 29.700 0.021 0.000 1.161 3 E HN 0.160 nan 8.360 nan 0.000 0.453 4 V N 1.361 121.301 119.914 0.043 0.000 2.432 4 V HA 0.206 4.317 4.120 -0.015 0.000 0.275 4 V C 0.093 176.213 176.094 0.043 0.000 1.043 4 V CA -0.530 61.810 62.300 0.067 0.000 0.925 4 V CB 1.346 33.233 31.823 0.107 0.000 0.985 4 V HN 0.286 nan 8.190 nan 0.000 0.466 5 V N 5.430 125.356 119.914 0.019 0.000 2.555 5 V HA 0.504 4.615 4.120 -0.015 0.000 0.302 5 V C 0.146 176.149 176.094 -0.153 0.000 1.038 5 V CA -0.906 61.364 62.300 -0.049 0.000 0.887 5 V CB 1.941 33.745 31.823 -0.032 0.000 0.991 5 V HN 0.841 nan 8.190 nan 0.000 0.434 6 R N 4.136 124.461 120.500 -0.292 0.000 2.198 6 R HA 0.632 4.963 4.340 -0.015 0.000 0.339 6 R C -1.167 174.932 176.300 -0.334 0.000 1.020 6 R CA -0.280 55.482 56.100 -0.564 0.000 0.864 6 R CB 0.450 30.270 30.300 -0.799 0.000 1.105 6 R HN 0.686 nan 8.270 nan 0.000 0.463 7 L N 1.989 123.079 121.223 -0.222 0.000 2.299 7 L HA 0.598 4.929 4.340 -0.015 0.000 0.268 7 L C 0.262 177.142 176.870 0.016 0.000 1.012 7 L CA -0.996 53.786 54.840 -0.097 0.000 0.816 7 L CB 2.167 44.184 42.059 -0.071 0.000 1.355 7 L HN 0.673 nan 8.230 nan 0.000 0.457 8 T N -2.084 112.477 114.554 0.011 0.000 2.907 8 T HA 0.599 4.941 4.350 -0.015 0.000 0.292 8 T C -0.661 173.996 174.700 -0.071 0.000 1.043 8 T CA -0.692 61.428 62.100 0.034 0.000 1.003 8 T CB 2.436 71.340 68.868 0.059 0.000 1.084 8 T HN 0.583 nan 8.240 nan 0.000 0.483 9 N N -0.417 118.210 118.700 -0.121 0.000 3.387 9 N HA 0.536 5.267 4.740 -0.015 0.000 0.294 9 N C -1.625 173.749 175.510 -0.226 0.000 1.519 9 N CA -0.415 52.489 53.050 -0.244 0.000 0.875 9 N CB 1.713 39.873 38.487 -0.546 0.000 1.657 9 N HN 0.788 nan 8.380 nan 0.000 0.527 10 S N -1.174 114.364 115.700 -0.269 0.000 2.790 10 S HA 0.855 5.317 4.470 -0.015 0.000 0.292 10 S C -1.583 172.905 174.600 -0.186 0.000 1.197 10 S CA 0.161 58.258 58.200 -0.171 0.000 0.851 10 S CB 0.686 63.915 63.200 0.048 0.000 1.217 10 S HN 0.982 nan 8.310 nan 0.000 0.526 11 S N -0.594 114.949 115.700 -0.262 0.000 2.683 11 S HA 0.347 4.808 4.470 -0.015 0.000 0.269 11 S C 0.458 174.755 174.600 -0.505 0.000 1.165 11 S CA 0.218 58.283 58.200 -0.226 0.000 0.840 11 S CB 0.314 63.385 63.200 -0.214 0.000 1.169 11 S HN 1.161 nan 8.310 nan 0.000 0.490 12 T N -2.070 112.372 114.554 -0.186 0.000 3.163 12 T HA 0.254 4.595 4.350 -0.015 0.000 0.260 12 T C 1.280 176.034 174.700 0.090 0.000 1.156 12 T CA 0.936 62.968 62.100 -0.114 0.000 1.072 12 T CB -0.684 68.341 68.868 0.263 0.000 0.937 12 T HN 1.197 nan 8.240 nan 0.000 0.528 13 G N -0.105 108.701 108.800 0.011 0.000 3.453 13 G HA2 0.574 4.525 3.960 -0.015 0.000 0.263 13 G HA3 0.574 4.525 3.960 -0.015 0.000 0.263 13 G C 0.570 175.343 174.900 -0.211 0.000 1.060 13 G CA -0.121 44.933 45.100 -0.076 0.000 0.793 13 G HN 0.968 nan 8.290 nan 0.000 0.532 14 G N -0.347 108.255 108.800 -0.329 0.000 2.497 14 G HA2 0.088 4.040 3.960 -0.015 0.000 0.686 14 G HA3 0.088 4.040 3.960 -0.015 0.000 0.686 14 G C -3.373 171.148 174.900 -0.633 0.000 1.288 14 G CA -0.975 43.759 45.100 -0.609 0.000 0.899 14 G HN 0.126 nan 8.290 nan 0.000 0.608 15 P HA 0.537 nan 4.420 nan 0.000 0.274 15 P C 0.025 177.075 177.300 -0.417 0.000 1.231 15 P CA -0.157 62.627 63.100 -0.527 0.000 0.790 15 P CB 1.429 32.803 31.700 -0.544 0.000 0.951 16 V N -1.476 118.254 119.914 -0.306 0.000 3.049 16 V HA 0.564 4.675 4.120 -0.015 0.000 0.309 16 V C -1.178 174.823 176.094 -0.155 0.000 1.148 16 V CA -1.042 61.136 62.300 -0.204 0.000 0.990 16 V CB 1.825 33.646 31.823 -0.003 0.000 1.039 16 V HN 0.293 nan 8.190 nan 0.000 0.430 17 F N 1.408 121.327 119.950 -0.051 0.000 2.408 17 F HA 0.720 5.239 4.527 -0.015 0.000 0.344 17 F C 0.032 175.837 175.800 0.008 0.000 1.112 17 F CA -0.930 57.015 58.000 -0.091 0.000 1.096 17 F CB 2.145 41.084 39.000 -0.101 0.000 1.129 17 F HN 0.392 nan 8.300 nan 0.000 0.486 18 V N 4.669 124.678 119.914 0.158 0.000 2.378 18 V HA 0.201 4.312 4.120 -0.015 0.000 0.288 18 V C -0.909 175.205 176.094 0.034 0.000 1.016 18 V CA -0.992 61.416 62.300 0.181 0.000 0.840 18 V CB 0.827 32.778 31.823 0.214 0.000 0.994 18 V HN 0.445 nan 8.190 nan 0.000 0.431 19 Y N 3.817 124.168 120.300 0.086 0.000 2.404 19 Y HA 0.548 5.089 4.550 -0.015 0.000 0.344 19 Y C 0.275 176.211 175.900 0.060 0.000 0.995 19 Y CA -0.467 57.662 58.100 0.048 0.000 1.201 19 Y CB 1.265 39.745 38.460 0.032 0.000 1.151 19 Y HN 0.392 nan 8.280 nan 0.000 0.517 20 V N 4.230 124.225 119.914 0.135 0.000 2.715 20 V HA 0.574 4.685 4.120 -0.015 0.000 0.310 20 V C -0.515 175.634 176.094 0.092 0.000 1.054 20 V CA -1.417 60.953 62.300 0.116 0.000 0.928 20 V CB 2.139 34.012 31.823 0.084 0.000 1.007 20 V HN 0.635 nan 8.190 nan 0.000 0.437 21 K N 2.023 122.475 120.400 0.086 0.000 2.535 21 K HA 0.329 4.640 4.320 -0.015 0.000 0.251 21 K C -1.068 175.564 176.600 0.053 0.000 0.942 21 K CA -0.511 55.814 56.287 0.064 0.000 0.798 21 K CB 1.505 34.041 32.500 0.061 0.000 1.267 21 K HN 0.740 nan 8.250 nan 0.000 0.434 22 D N 3.259 123.686 120.400 0.044 0.000 2.686 22 D HA -0.194 4.437 4.640 -0.015 0.000 0.235 22 D C 0.631 176.957 176.300 0.043 0.000 1.160 22 D CA 1.943 55.966 54.000 0.038 0.000 0.645 22 D CB -1.113 39.703 40.800 0.026 0.000 1.039 22 D HN 1.113 nan 8.370 nan 0.000 0.423 23 G N -0.104 108.730 108.800 0.056 0.000 2.155 23 G HA2 -0.373 3.578 3.960 -0.015 0.000 0.257 23 G HA3 -0.373 3.578 3.960 -0.015 0.000 0.257 23 G C 0.275 175.231 174.900 0.093 0.000 0.983 23 G CA 0.931 46.072 45.100 0.068 0.000 0.676 23 G HN 0.650 nan 8.290 nan 0.000 0.528 24 K N 0.185 120.640 120.400 0.093 0.000 2.345 24 K HA 0.656 4.967 4.320 -0.015 0.000 0.255 24 K C 0.238 176.941 176.600 0.171 0.000 0.934 24 K CA -1.223 55.139 56.287 0.125 0.000 0.801 24 K CB 0.948 33.467 32.500 0.032 0.000 1.137 24 K HN 0.117 nan 8.250 nan 0.000 0.424 25 I N 6.281 127.019 120.570 0.280 0.000 2.471 25 I HA 0.010 4.171 4.170 -0.015 0.000 0.286 25 I C 1.212 177.458 176.117 0.216 0.000 1.079 25 I CA 0.027 61.469 61.300 0.237 0.000 1.398 25 I CB 0.717 38.841 38.000 0.205 0.000 1.403 25 I HN 0.692 nan 8.210 nan 0.000 0.530 26 I N 5.789 126.465 120.570 0.177 0.000 2.731 26 I HA 0.049 4.210 4.170 -0.015 0.000 0.260 26 I C 0.880 177.069 176.117 0.119 0.000 1.138 26 I CA 0.475 61.854 61.300 0.132 0.000 1.461 26 I CB 0.040 38.104 38.000 0.107 0.000 1.128 26 I HN 0.674 nan 8.210 nan 0.000 0.438 27 R N 0.441 121.036 120.500 0.158 0.000 2.728 27 R HA 0.569 4.900 4.340 -0.015 0.000 0.274 27 R C -1.790 174.640 176.300 0.218 0.000 1.032 27 R CA -0.814 55.364 56.100 0.131 0.000 0.866 27 R CB 1.200 31.508 30.300 0.013 0.000 1.263 27 R HN -0.138 nan 8.270 nan 0.000 0.475 28 M N 1.519 121.225 119.600 0.176 0.000 2.327 28 M HA 0.466 4.937 4.480 -0.015 0.000 0.298 28 M C -0.933 175.465 176.300 0.163 0.000 1.065 28 M CA -0.842 54.583 55.300 0.208 0.000 0.916 28 M CB 2.593 35.289 32.600 0.161 0.000 1.630 28 M HN 0.954 nan 8.290 nan 0.000 0.442 29 T N 0.039 114.710 114.554 0.195 0.000 2.865 29 T HA 0.759 5.100 4.350 -0.015 0.000 0.294 29 T C -3.091 171.636 174.700 0.045 0.000 1.119 29 T CA -1.975 60.200 62.100 0.125 0.000 1.007 29 T CB 2.177 71.151 68.868 0.177 0.000 1.225 29 T HN 0.251 nan 8.240 nan 0.000 0.515 30 P HA 0.341 nan 4.420 nan 0.000 0.272 30 P C -0.624 176.571 177.300 -0.175 0.000 1.240 30 P CA -0.504 62.525 63.100 -0.119 0.000 0.791 30 P CB 0.300 31.949 31.700 -0.086 0.000 0.978 31 M N 1.146 120.518 119.600 -0.380 0.000 2.209 31 M HA 0.245 4.716 4.480 -0.015 0.000 0.355 31 M C -0.103 176.001 176.300 -0.327 0.000 1.171 31 M CA -0.218 54.730 55.300 -0.586 0.000 1.069 31 M CB 0.735 32.694 32.600 -1.068 0.000 1.622 31 M HN 0.159 nan 8.290 nan 0.000 0.459 32 D N 2.988 123.384 120.400 -0.007 0.000 2.210 32 D HA 0.363 4.995 4.640 -0.015 0.000 0.249 32 D C -0.790 175.626 176.300 0.193 0.000 1.078 32 D CA 0.074 54.076 54.000 0.004 0.000 0.875 32 D CB 1.106 41.972 40.800 0.110 0.000 1.175 32 D HN 0.412 nan 8.370 nan 0.000 0.440 33 F N 0.702 120.670 119.950 0.030 0.000 2.389 33 F HA 0.066 4.584 4.527 -0.015 0.000 0.337 33 F C 1.230 177.087 175.800 0.096 0.000 1.112 33 F CA -0.753 57.285 58.000 0.064 0.000 1.192 33 F CB 1.087 40.066 39.000 -0.035 0.000 1.185 33 F HN 0.112 nan 8.300 nan 0.000 0.552 34 D N 2.689 123.289 120.400 0.334 0.000 2.485 34 D HA 0.081 4.712 4.640 -0.015 0.000 0.229 34 D C 0.437 176.808 176.300 0.118 0.000 1.101 34 D CA -0.396 53.721 54.000 0.193 0.000 0.906 34 D CB 0.321 41.230 40.800 0.182 0.000 1.019 34 D HN 0.362 nan 8.370 nan 0.000 0.516 35 D N 2.511 122.973 120.400 0.102 0.000 2.357 35 D HA -0.160 4.471 4.640 -0.015 0.000 0.216 35 D C 1.615 177.933 176.300 0.031 0.000 0.973 35 D CA 0.717 54.751 54.000 0.056 0.000 0.912 35 D CB 0.155 40.990 40.800 0.058 0.000 0.900 35 D HN 0.555 nan 8.370 nan 0.000 0.501 36 A N 0.131 122.973 122.820 0.037 0.000 2.067 36 A HA 0.008 4.319 4.320 -0.015 0.000 0.217 36 A C 2.122 179.715 177.584 0.015 0.000 1.156 36 A CA 1.293 53.346 52.037 0.026 0.000 0.683 36 A CB 0.126 19.144 19.000 0.029 0.000 0.808 36 A HN 0.252 nan 8.150 nan 0.000 0.455 37 V N -4.695 115.224 119.914 0.009 0.000 3.426 37 V HA 0.256 4.368 4.120 -0.015 0.000 0.279 37 V C -0.702 175.354 176.094 -0.063 0.000 1.544 37 V CA -0.297 61.995 62.300 -0.013 0.000 1.017 37 V CB 0.042 31.857 31.823 -0.014 0.000 0.821 37 V HN 0.167 nan 8.190 nan 0.000 0.432 38 D N 2.856 123.202 120.400 -0.089 0.000 2.232 38 D HA 0.660 5.291 4.640 -0.015 0.000 0.242 38 D C 0.518 176.686 176.300 -0.219 0.000 1.093 38 D CA 0.482 54.346 54.000 -0.225 0.000 0.845 38 D CB 2.047 42.666 40.800 -0.302 0.000 1.124 38 D HN 0.517 nan 8.370 nan 0.000 0.467 39 A N 3.930 126.584 122.820 -0.277 0.000 2.555 39 A HA 0.238 4.549 4.320 -0.015 0.000 0.233 39 A C -2.013 175.484 177.584 -0.145 0.000 1.060 39 A CA -0.550 51.368 52.037 -0.198 0.000 0.759 39 A CB -0.454 18.391 19.000 -0.259 0.000 0.995 39 A HN 0.329 nan 8.150 nan 0.000 0.506 40 P HA 0.169 nan 4.420 nan 0.000 0.270 40 P C -0.188 177.125 177.300 0.021 0.000 1.223 40 P CA 0.006 63.101 63.100 -0.008 0.000 0.785 40 P CB 0.540 32.244 31.700 0.006 0.000 0.923 41 S N 0.959 116.684 115.700 0.042 0.000 2.652 41 S HA 0.311 4.773 4.470 -0.015 0.000 0.270 41 S C 0.073 174.628 174.600 -0.075 0.000 1.243 41 S CA -0.723 57.468 58.200 -0.014 0.000 0.999 41 S CB 0.203 63.352 63.200 -0.085 0.000 0.973 41 S HN 0.478 nan 8.310 nan 0.000 0.544 42 W N 0.723 122.055 121.300 0.052 0.000 2.034 42 W HA 0.505 5.156 4.660 -0.015 0.000 0.357 42 W C -0.509 176.043 176.519 0.054 0.000 1.326 42 W CA -0.445 56.920 57.345 0.034 0.000 1.318 42 W CB -0.111 29.355 29.460 0.010 0.000 1.193 42 W HN 0.389 nan 8.180 nan 0.000 0.620 43 K N 0.856 121.511 120.400 0.425 0.000 2.498 43 K HA 0.581 4.892 4.320 -0.015 0.000 0.254 43 K C -1.173 175.641 176.600 0.356 0.000 0.933 43 K CA -0.943 55.519 56.287 0.292 0.000 0.806 43 K CB 2.547 35.117 32.500 0.117 0.000 1.301 43 K HN 0.360 nan 8.250 nan 0.000 0.432 44 I N 2.369 123.135 120.570 0.327 0.000 2.468 44 I HA 0.200 4.361 4.170 -0.015 0.000 0.285 44 I C -0.856 175.379 176.117 0.197 0.000 1.039 44 I CA -0.761 60.685 61.300 0.242 0.000 1.074 44 I CB 2.008 40.156 38.000 0.246 0.000 1.228 44 I HN 0.440 nan 8.210 nan 0.000 0.436 45 E N 5.204 125.473 120.200 0.114 0.000 2.130 45 E HA 0.682 5.023 4.350 -0.015 0.000 0.284 45 E C -0.647 176.010 176.600 0.096 0.000 1.018 45 E CA -0.167 56.277 56.400 0.074 0.000 0.817 45 E CB 1.545 31.263 29.700 0.030 0.000 1.078 45 E HN 0.643 nan 8.360 nan 0.000 0.396 46 A N 3.631 126.548 122.820 0.161 0.000 2.459 46 A HA 0.542 4.854 4.320 -0.015 0.000 0.296 46 A C -0.609 177.070 177.584 0.158 0.000 1.039 46 A CA -0.845 51.278 52.037 0.142 0.000 0.698 46 A CB 0.905 19.981 19.000 0.127 0.000 1.261 46 A HN 0.710 nan 8.150 nan 0.000 0.405 47 R N 1.282 121.823 120.500 0.068 0.000 3.188 47 R HA -0.226 4.105 4.340 -0.015 0.000 0.247 47 R C 1.130 177.454 176.300 0.040 0.000 0.918 47 R CA 1.162 57.298 56.100 0.060 0.000 0.629 47 R CB -1.879 28.473 30.300 0.086 0.000 1.087 47 R HN 2.522 nan 8.270 nan 0.000 0.462 48 G N -0.480 108.326 108.800 0.010 0.000 2.166 48 G HA2 -0.379 3.572 3.960 -0.015 0.000 0.260 48 G HA3 -0.379 3.572 3.960 -0.015 0.000 0.260 48 G C 0.052 174.903 174.900 -0.082 0.000 0.986 48 G CA 1.196 46.281 45.100 -0.024 0.000 0.683 48 G HN 0.467 nan 8.290 nan 0.000 0.527 49 K N -0.672 119.652 120.400 -0.127 0.000 2.443 49 K HA 0.653 4.964 4.320 -0.015 0.000 0.251 49 K C -0.863 175.469 176.600 -0.447 0.000 0.972 49 K CA -0.670 55.402 56.287 -0.358 0.000 0.833 49 K CB 1.869 34.005 32.500 -0.606 0.000 1.317 49 K HN 0.026 nan 8.250 nan 0.000 0.441 50 T N 1.902 116.115 114.554 -0.568 0.000 2.791 50 T HA 0.465 4.806 4.350 -0.015 0.000 0.288 50 T C -1.048 173.265 174.700 -0.645 0.000 0.999 50 T CA -0.535 61.320 62.100 -0.407 0.000 0.952 50 T CB 0.045 68.788 68.868 -0.209 0.000 0.938 50 T HN 0.215 nan 8.240 nan 0.000 0.444 51 F N 1.845 121.594 119.950 -0.336 0.000 2.427 51 F HA 0.634 5.152 4.527 -0.015 0.000 0.346 51 F C 0.885 176.503 175.800 -0.303 0.000 1.120 51 F CA -0.711 56.894 58.000 -0.659 0.000 1.033 51 F CB 1.937 40.209 39.000 -1.214 0.000 1.126 51 F HN 0.349 nan 8.300 nan 0.000 0.462 52 T N 4.568 119.083 114.554 -0.066 0.000 2.933 52 T HA 0.509 4.850 4.350 -0.015 0.000 0.305 52 T C -2.842 171.864 174.700 0.010 0.000 1.092 52 T CA -1.849 60.155 62.100 -0.161 0.000 1.008 52 T CB 1.686 70.471 68.868 -0.138 0.000 1.102 52 T HN 0.345 nan 8.240 nan 0.000 0.469 53 P HA 0.448 nan 4.420 nan 0.000 0.276 53 P C -2.819 174.500 177.300 0.032 0.000 1.252 53 P CA -1.509 61.527 63.100 -0.106 0.000 0.802 53 P CB -0.436 31.034 31.700 -0.384 0.000 1.035 54 P HA 0.199 nan 4.420 nan 0.000 0.271 54 P C 0.290 177.621 177.300 0.052 0.000 1.216 54 P CA -0.074 63.056 63.100 0.050 0.000 0.776 54 P CB 0.295 32.000 31.700 0.007 0.000 0.881 55 R N 2.917 123.410 120.500 -0.011 0.000 4.860 55 R HA 0.139 4.470 4.340 -0.015 0.000 0.191 55 R C 0.395 176.334 176.300 -0.601 0.000 1.936 55 R CA 0.370 56.425 56.100 -0.074 0.000 1.609 55 R CB -0.634 29.717 30.300 0.085 0.000 1.392 55 R HN 0.487 nan 8.270 nan 0.000 0.844 56 K N -0.104 119.825 120.400 -0.784 0.000 2.597 56 K HA 0.168 4.479 4.320 -0.015 0.000 0.282 56 K C -0.729 175.541 176.600 -0.551 0.000 0.975 56 K CA -0.494 55.297 56.287 -0.826 0.000 0.867 56 K CB 1.688 33.976 32.500 -0.354 0.000 1.465 56 K HN 0.106 nan 8.250 nan 0.000 0.417 57 T N -1.262 113.045 114.554 -0.412 0.000 2.910 57 T HA 0.660 5.001 4.350 -0.015 0.000 0.279 57 T C -0.080 174.605 174.700 -0.026 0.000 0.989 57 T CA -0.562 61.503 62.100 -0.058 0.000 0.968 57 T CB 1.287 70.118 68.868 -0.063 0.000 1.135 57 T HN 0.596 nan 8.240 nan 0.000 0.562 58 S N -0.179 115.582 115.700 0.102 0.000 2.599 58 S HA 0.780 5.241 4.470 -0.015 0.000 0.287 58 S C -0.537 174.093 174.600 0.050 0.000 1.105 58 S CA -1.104 57.150 58.200 0.091 0.000 0.899 58 S CB 1.044 64.351 63.200 0.179 0.000 1.100 58 S HN 1.179 nan 8.310 nan 0.000 0.482 59 I N -1.221 119.373 120.570 0.040 0.000 2.892 59 I HA 0.935 5.096 4.170 -0.015 0.000 0.306 59 I C -0.097 175.975 176.117 -0.075 0.000 1.078 59 I CA -1.585 59.675 61.300 -0.067 0.000 1.032 59 I CB 1.621 39.566 38.000 -0.090 0.000 1.229 59 I HN 0.847 nan 8.210 nan 0.000 0.435 60 A N 4.017 126.629 122.820 -0.346 0.000 2.271 60 A HA 0.644 4.955 4.320 -0.015 0.000 0.288 60 A C -1.897 175.433 177.584 -0.423 0.000 1.094 60 A CA -1.540 50.141 52.037 -0.593 0.000 0.828 60 A CB -0.094 18.175 19.000 -1.219 0.000 1.091 60 A HN 0.713 nan 8.150 nan 0.000 0.493 61 P HA -0.215 nan 4.420 nan 0.000 0.215 61 P C 0.912 178.180 177.300 -0.053 0.000 1.157 61 P CA 2.173 65.251 63.100 -0.035 0.000 0.874 61 P CB -0.259 31.556 31.700 0.193 0.000 0.790 62 Y N -2.318 118.024 120.300 0.070 0.000 2.483 62 Y HA -0.032 4.510 4.550 -0.015 0.000 0.291 62 Y C 1.913 177.899 175.900 0.143 0.000 1.143 62 Y CA 1.096 59.235 58.100 0.064 0.000 1.289 62 Y CB -2.261 36.217 38.460 0.030 0.000 0.983 62 Y HN -0.151 nan 8.280 nan 0.000 0.556 63 T N 0.158 114.722 114.554 0.017 0.000 3.009 63 T HA 0.139 4.480 4.350 -0.015 0.000 0.258 63 T C 2.201 176.963 174.700 0.103 0.000 1.063 63 T CA 0.838 63.001 62.100 0.105 0.000 1.139 63 T CB -0.333 68.491 68.868 -0.074 0.000 0.890 63 T HN 0.540 nan 8.240 nan 0.000 0.471 64 A N 1.091 123.934 122.820 0.038 0.000 1.972 64 A HA 0.165 4.477 4.320 -0.015 0.000 0.219 64 A C 2.101 179.755 177.584 0.117 0.000 1.169 64 A CA 1.582 53.655 52.037 0.060 0.000 0.635 64 A CB -0.674 18.348 19.000 0.036 0.000 0.810 64 A HN 0.491 nan 8.150 nan 0.000 0.446 65 G N -2.762 106.123 108.800 0.142 0.000 3.690 65 G HA2 0.301 4.252 3.960 -0.015 0.000 0.283 65 G HA3 0.301 4.252 3.960 -0.015 0.000 0.283 65 G C 0.650 175.575 174.900 0.041 0.000 1.057 65 G CA 0.049 45.256 45.100 0.178 0.000 0.821 65 G HN 0.326 nan 8.290 nan 0.000 0.526 66 F N 1.163 121.075 119.950 -0.064 0.000 2.333 66 F HA 0.041 4.559 4.527 -0.014 0.000 0.300 66 F C 2.397 178.033 175.800 -0.273 0.000 1.083 66 F CA 1.374 59.288 58.000 -0.143 0.000 1.395 66 F CB 0.333 39.260 39.000 -0.121 0.000 1.056 66 F HN 0.210 nan 8.300 nan 0.000 0.529 67 K N 0.122 120.424 120.400 -0.164 0.000 2.147 67 K HA -0.185 4.127 4.320 -0.015 0.000 0.205 67 K C 2.134 178.514 176.600 -0.366 0.000 1.049 67 K CA 1.591 57.721 56.287 -0.260 0.000 0.936 67 K CB -0.279 32.196 32.500 -0.041 0.000 0.722 67 K HN 0.381 nan 8.250 nan 0.000 0.446 68 S N -0.155 115.220 115.700 -0.542 0.000 2.515 68 S HA -0.070 4.391 4.470 -0.015 0.000 0.231 68 S C 1.791 176.119 174.600 -0.454 0.000 0.987 68 S CA 0.658 58.434 58.200 -0.707 0.000 0.936 68 S CB -0.102 62.208 63.200 -1.483 0.000 0.766 68 S HN 0.289 nan 8.310 nan 0.000 0.528 69 M N 0.479 119.759 119.600 -0.532 0.000 2.357 69 M HA 0.265 4.736 4.480 -0.015 0.000 0.266 69 M C 1.935 178.142 176.300 -0.156 0.000 1.095 69 M CA 0.861 55.882 55.300 -0.465 0.000 1.156 69 M CB -0.345 31.700 32.600 -0.925 0.000 1.365 69 M HN 0.282 nan 8.290 nan 0.000 0.447 70 I N -0.782 119.540 120.570 -0.413 0.000 2.226 70 I HA -0.264 3.897 4.170 -0.015 0.000 0.245 70 I C 0.979 176.935 176.117 -0.268 0.000 1.100 70 I CA 1.371 62.453 61.300 -0.363 0.000 1.374 70 I CB -0.208 37.405 38.000 -0.646 0.000 1.057 70 I HN 0.233 nan 8.210 nan 0.000 0.413 71 Y N 0.643 120.896 120.300 -0.078 0.000 2.683 71 Y HA 0.271 4.812 4.550 -0.015 0.000 0.297 71 Y C 1.194 177.071 175.900 -0.038 0.000 1.147 71 Y CA -0.821 57.248 58.100 -0.051 0.000 1.274 71 Y CB -0.600 37.826 38.460 -0.057 0.000 1.143 71 Y HN -0.080 nan 8.280 nan 0.000 0.527 72 S N 1.354 117.124 115.700 0.117 0.000 2.572 72 S HA -0.049 4.412 4.470 -0.015 0.000 0.279 72 S C 1.369 176.042 174.600 0.121 0.000 1.341 72 S CA -0.147 58.119 58.200 0.109 0.000 1.043 72 S CB 0.488 63.805 63.200 0.194 0.000 0.887 72 S HN 0.661 nan 8.310 nan 0.000 0.516 73 D N 3.708 124.162 120.400 0.090 0.000 2.349 73 D HA -0.044 4.587 4.640 -0.015 0.000 0.224 73 D C 1.159 177.542 176.300 0.138 0.000 1.029 73 D CA 0.357 54.392 54.000 0.059 0.000 0.879 73 D CB -0.025 40.783 40.800 0.014 0.000 0.906 73 D HN 0.540 nan 8.370 nan 0.000 0.528 74 L N 0.057 121.426 121.223 0.243 0.000 2.628 74 L HA 0.194 4.526 4.340 -0.015 0.000 0.229 74 L C 0.872 177.992 176.870 0.416 0.000 1.137 74 L CA -0.540 54.543 54.840 0.405 0.000 0.909 74 L CB 0.051 42.301 42.059 0.319 0.000 1.137 74 L HN -0.168 nan 8.230 nan 0.000 0.470 75 R N 1.569 122.238 120.500 0.282 0.000 2.489 75 R HA 0.128 4.459 4.340 -0.015 0.000 0.287 75 R C -0.138 176.174 176.300 0.021 0.000 1.053 75 R CA 0.092 56.227 56.100 0.058 0.000 1.036 75 R CB 0.092 30.387 30.300 -0.010 0.000 0.966 75 R HN 0.056 nan 8.270 nan 0.000 0.432 76 I N 9.165 129.684 120.570 -0.086 0.000 2.664 76 I HA -0.005 4.156 4.170 -0.015 0.000 0.284 76 I C -1.319 174.668 176.117 -0.217 0.000 1.154 76 I CA -1.287 59.944 61.300 -0.115 0.000 1.402 76 I CB 0.957 38.862 38.000 -0.158 0.000 1.395 76 I HN 0.642 nan 8.210 nan 0.000 0.545 77 P HA -0.117 nan 4.420 nan 0.000 0.215 77 P C -0.894 176.104 177.300 -0.502 0.000 1.157 77 P CA 1.573 64.306 63.100 -0.612 0.000 0.868 77 P CB 0.143 31.110 31.700 -1.221 0.000 0.788 78 Y N -7.652 112.598 120.300 -0.083 0.000 2.788 78 Y HA 0.595 5.136 4.550 -0.015 0.000 0.335 78 Y C -3.234 172.494 175.900 -0.288 0.000 1.287 78 Y CA -3.757 54.252 58.100 -0.152 0.000 1.068 78 Y CB -0.836 37.555 38.460 -0.114 0.000 1.340 78 Y HN -0.397 nan 8.280 nan 0.000 0.449 79 P HA 0.269 nan 4.420 nan 0.000 0.268 79 P C -0.895 176.373 177.300 -0.054 0.000 1.205 79 P CA 0.501 63.365 63.100 -0.392 0.000 0.771 79 P CB 0.398 31.672 31.700 -0.709 0.000 0.858 80 M N 2.264 121.825 119.600 -0.065 0.000 2.530 80 M HA 0.455 4.926 4.480 -0.015 0.000 0.307 80 M C -0.131 176.244 176.300 0.125 0.000 1.161 80 M CA -0.625 54.716 55.300 0.068 0.000 0.903 80 M CB 2.858 35.454 32.600 -0.007 0.000 1.711 80 M HN 0.107 nan 8.290 nan 0.000 0.451 81 K N 1.805 122.347 120.400 0.238 0.000 2.397 81 K HA 0.476 4.787 4.320 -0.015 0.000 0.253 81 K C -1.050 175.721 176.600 0.286 0.000 0.932 81 K CA -0.781 55.661 56.287 0.259 0.000 0.795 81 K CB 2.140 34.751 32.500 0.185 0.000 1.159 81 K HN 0.767 nan 8.250 nan 0.000 0.424 82 R N 3.971 124.589 120.500 0.195 0.000 2.404 82 R HA 0.022 4.354 4.340 -0.015 0.000 0.315 82 R C 0.427 176.727 176.300 -0.001 0.000 1.032 82 R CA 0.369 56.359 56.100 -0.183 0.000 0.992 82 R CB 0.531 30.722 30.300 -0.182 0.000 0.959 82 R HN 0.709 nan 8.270 nan 0.000 0.428 83 K N 1.578 121.933 120.400 -0.075 0.000 2.044 83 K HA -0.194 4.118 4.320 -0.015 0.000 0.210 83 K C 1.705 178.319 176.600 0.024 0.000 1.049 83 K CA 2.277 58.562 56.287 -0.004 0.000 0.927 83 K CB -0.088 32.396 32.500 -0.026 0.000 0.713 83 K HN 0.731 nan 8.250 nan 0.000 0.443 84 S N 0.444 116.150 115.700 0.010 0.000 2.603 84 S HA -0.085 4.376 4.470 -0.015 0.000 0.229 84 S C 0.401 175.067 174.600 0.111 0.000 0.972 84 S CA -0.028 58.197 58.200 0.040 0.000 0.935 84 S CB -0.429 62.785 63.200 0.023 0.000 0.769 84 S HN 0.238 nan 8.310 nan 0.000 0.536 85 F N 2.858 122.809 119.950 0.002 0.000 2.405 85 F HA 0.562 5.080 4.527 -0.015 0.000 0.355 85 F C -0.632 175.198 175.800 0.049 0.000 1.121 85 F CA -1.360 56.669 58.000 0.048 0.000 1.112 85 F CB 1.074 40.128 39.000 0.090 0.000 1.126 85 F HN -0.022 nan 8.300 nan 0.000 0.481 86 D N 8.548 128.539 120.400 -0.681 0.000 2.469 86 D HA 0.397 5.029 4.640 -0.015 0.000 0.251 86 D C -2.191 173.646 176.300 -0.772 0.000 1.173 86 D CA -2.529 51.130 54.000 -0.569 0.000 0.882 86 D CB 2.161 42.810 40.800 -0.251 0.000 1.129 86 D HN 0.194 nan 8.370 nan 0.000 0.549 87 P HA -0.088 nan 4.420 nan 0.000 0.216 87 P C -0.006 177.152 177.300 -0.237 0.000 1.150 87 P CA 1.142 63.958 63.100 -0.473 0.000 0.843 87 P CB 0.231 31.796 31.700 -0.225 0.000 0.787 88 N N -1.929 116.658 118.700 -0.187 0.000 2.235 88 N HA 0.234 4.965 4.740 -0.015 0.000 0.209 88 N C 0.873 176.328 175.510 -0.092 0.000 1.122 88 N CA 0.216 53.203 53.050 -0.104 0.000 0.845 88 N CB 0.561 39.006 38.487 -0.070 0.000 1.004 88 N HN 0.135 nan 8.380 nan 0.000 0.499 89 G N -0.577 108.147 108.800 -0.128 0.000 3.354 89 G HA2 0.168 4.119 3.960 -0.015 0.000 0.174 89 G HA3 0.168 4.119 3.960 -0.015 0.000 0.174 89 G C -1.040 173.806 174.900 -0.089 0.000 1.140 89 G CA -0.385 44.661 45.100 -0.089 0.000 0.897 89 G HN -0.093 nan 8.290 nan 0.000 0.685 90 E N 1.089 121.243 120.200 -0.077 0.000 2.223 90 E HA 0.285 4.626 4.350 -0.015 0.000 0.282 90 E C 0.837 177.391 176.600 -0.076 0.000 1.046 90 E CA -0.196 56.177 56.400 -0.046 0.000 0.857 90 E CB 1.806 31.495 29.700 -0.019 0.000 1.055 90 E HN 0.398 nan 8.360 nan 0.000 0.409 91 R N 1.991 122.481 120.500 -0.017 0.000 2.254 91 R HA 0.059 4.390 4.340 -0.015 0.000 0.195 91 R C -0.147 176.285 176.300 0.220 0.000 0.957 91 R CA -0.210 55.931 56.100 0.068 0.000 1.024 91 R CB 0.112 30.538 30.300 0.211 0.000 0.952 91 R HN 0.475 nan 8.270 nan 0.000 0.484 92 N N 1.053 119.831 118.700 0.131 0.000 2.650 92 N HA -0.120 4.611 4.740 -0.015 0.000 0.272 92 N C -2.230 173.377 175.510 0.163 0.000 1.058 92 N CA 0.338 53.461 53.050 0.123 0.000 0.765 92 N CB -0.532 38.012 38.487 0.095 0.000 0.902 92 N HN 0.185 nan 8.380 nan 0.000 0.551 93 P HA -0.195 nan 4.420 nan 0.000 0.216 93 P C 1.725 179.114 177.300 0.149 0.000 1.150 93 P CA 1.215 64.421 63.100 0.176 0.000 0.837 93 P CB 0.136 31.926 31.700 0.149 0.000 0.786 94 Q N -0.158 119.709 119.800 0.112 0.000 2.541 94 Q HA -0.085 4.246 4.340 -0.015 0.000 0.215 94 Q C 1.316 177.376 176.000 0.099 0.000 0.977 94 Q CA 1.276 57.138 55.803 0.100 0.000 0.934 94 Q CB -1.064 27.715 28.738 0.069 0.000 0.988 94 Q HN 0.341 nan 8.270 nan 0.000 0.521 95 L N 0.385 121.666 121.223 0.098 0.000 2.640 95 L HA 0.278 4.609 4.340 -0.015 0.000 0.230 95 L C 0.566 177.468 176.870 0.053 0.000 1.123 95 L CA -0.343 54.537 54.840 0.066 0.000 0.900 95 L CB 0.258 42.345 42.059 0.047 0.000 1.146 95 L HN -0.011 nan 8.230 nan 0.000 0.484 96 R N 0.690 121.254 120.500 0.105 0.000 2.489 96 R HA 0.231 4.563 4.340 -0.015 0.000 0.287 96 R C 1.163 177.513 176.300 0.084 0.000 1.053 96 R CA 0.776 56.937 56.100 0.101 0.000 1.036 96 R CB 0.256 30.681 30.300 0.209 0.000 0.966 96 R HN 0.277 nan 8.270 nan 0.000 0.432 97 G N 1.639 110.345 108.800 -0.156 0.000 2.159 97 G HA2 -0.388 3.563 3.960 -0.015 0.000 0.256 97 G HA3 -0.388 3.563 3.960 -0.015 0.000 0.256 97 G C 0.934 175.721 174.900 -0.188 0.000 0.977 97 G CA 0.359 45.200 45.100 -0.433 0.000 0.652 97 G HN 0.729 nan 8.290 nan 0.000 0.531 98 A N 0.183 122.950 122.820 -0.088 0.000 1.933 98 A HA 0.287 4.598 4.320 -0.015 0.000 0.218 98 A C 2.765 180.315 177.584 -0.057 0.000 1.175 98 A CA 2.291 54.302 52.037 -0.042 0.000 0.628 98 A CB -0.907 18.079 19.000 -0.023 0.000 0.814 98 A HN 1.608 nan 8.150 nan 0.000 0.444 99 G N -0.487 108.265 108.800 -0.081 0.000 2.422 99 G HA2 -0.107 3.845 3.960 -0.015 0.000 0.218 99 G HA3 -0.107 3.845 3.960 -0.015 0.000 0.218 99 G C 1.430 176.295 174.900 -0.058 0.000 1.146 99 G CA 1.111 46.186 45.100 -0.041 0.000 0.769 99 G HN 0.379 nan 8.290 nan 0.000 0.547 100 L N 1.264 122.403 121.223 -0.140 0.000 2.046 100 L HA 0.014 4.345 4.340 -0.015 0.000 0.208 100 L C 2.973 179.779 176.870 -0.106 0.000 1.077 100 L CA 1.820 56.556 54.840 -0.173 0.000 0.747 100 L CB -0.582 41.288 42.059 -0.315 0.000 0.896 100 L HN 0.167 nan 8.230 nan 0.000 0.432 101 S N -0.428 115.233 115.700 -0.065 0.000 2.442 101 S HA -0.162 4.299 4.470 -0.015 0.000 0.236 101 S C 1.347 175.941 174.600 -0.011 0.000 1.007 101 S CA 1.356 59.547 58.200 -0.014 0.000 0.965 101 S CB -0.316 62.896 63.200 0.019 0.000 0.773 101 S HN 0.606 nan 8.310 nan 0.000 0.504 102 K N 0.295 120.686 120.400 -0.016 0.000 2.514 102 K HA 0.347 4.658 4.320 -0.015 0.000 0.207 102 K C -0.477 176.123 176.600 0.001 0.000 1.035 102 K CA -0.231 56.055 56.287 -0.001 0.000 1.113 102 K CB 0.234 32.738 32.500 0.006 0.000 0.846 102 K HN -0.152 nan 8.250 nan 0.000 0.491 103 Q N 1.148 120.938 119.800 -0.016 0.000 2.457 103 Q HA -0.203 4.128 4.340 -0.015 0.000 0.283 103 Q C -1.062 174.957 176.000 0.032 0.000 1.234 103 Q CA 1.579 57.376 55.803 -0.009 0.000 0.877 103 Q CB -1.747 26.989 28.738 -0.003 0.000 1.250 103 Q HN 0.644 nan 8.270 nan 0.000 0.481 104 D N -2.505 117.921 120.400 0.043 0.000 2.823 104 D HA 0.263 4.894 4.640 -0.015 0.000 0.255 104 D C -2.196 174.182 176.300 0.129 0.000 1.257 104 D CA -1.748 52.316 54.000 0.106 0.000 0.803 104 D CB 0.903 41.759 40.800 0.094 0.000 1.384 104 D HN -0.142 nan 8.370 nan 0.000 0.541 105 P HA -0.111 nan 4.420 nan 0.000 0.214 105 P C 1.260 178.768 177.300 0.347 0.000 1.163 105 P CA 1.231 64.418 63.100 0.145 0.000 0.889 105 P CB 0.053 31.760 31.700 0.011 0.000 0.790 106 W N 0.462 121.940 121.300 0.296 0.000 2.325 106 W HA -0.170 4.481 4.660 -0.015 0.000 0.299 106 W C 2.607 179.196 176.519 0.116 0.000 1.215 106 W CA 1.692 59.084 57.345 0.079 0.000 1.244 106 W CB -1.531 27.881 29.460 -0.081 0.000 1.140 106 W HN 0.007 nan 8.180 nan 0.000 0.523 107 S N -0.675 115.209 115.700 0.306 0.000 2.537 107 S HA -0.175 4.286 4.470 -0.015 0.000 0.240 107 S C 1.078 175.734 174.600 0.093 0.000 0.981 107 S CA 1.567 59.868 58.200 0.167 0.000 0.948 107 S CB -0.344 62.922 63.200 0.111 0.000 0.759 107 S HN 0.167 nan 8.310 nan 0.000 0.531 108 D N -0.187 120.260 120.400 0.078 0.000 2.348 108 D HA 0.235 4.866 4.640 -0.015 0.000 0.211 108 D C -0.432 175.619 176.300 -0.414 0.000 0.998 108 D CA 0.461 54.343 54.000 -0.197 0.000 0.873 108 D CB 0.156 40.741 40.800 -0.360 0.000 0.925 108 D HN 0.511 nan 8.370 nan 0.000 0.524 109 Y N 0.363 120.711 120.300 0.080 0.000 2.549 109 Y HA 0.404 4.945 4.550 -0.015 0.000 0.339 109 Y C 0.360 176.309 175.900 0.082 0.000 1.053 109 Y CA -1.264 56.881 58.100 0.076 0.000 1.105 109 Y CB 1.312 39.809 38.460 0.060 0.000 1.258 109 Y HN -0.238 nan 8.280 nan 0.000 0.478 110 E N 0.978 121.314 120.200 0.226 0.000 2.317 110 E HA 0.494 4.835 4.350 -0.015 0.000 0.270 110 E C -1.207 175.468 176.600 0.124 0.000 0.885 110 E CA -1.344 55.138 56.400 0.136 0.000 0.760 110 E CB 2.289 32.030 29.700 0.068 0.000 1.227 110 E HN 0.627 nan 8.360 nan 0.000 0.434 111 R N 2.461 122.977 120.500 0.027 0.000 2.594 111 R HA 0.389 4.721 4.340 -0.015 0.000 0.272 111 R C -0.173 176.060 176.300 -0.112 0.000 1.074 111 R CA -0.053 55.972 56.100 -0.125 0.000 1.105 111 R CB 0.365 30.305 30.300 -0.600 0.000 1.008 111 R HN 0.688 nan 8.270 nan 0.000 0.472 112 I N -0.695 119.809 120.570 -0.110 0.000 3.006 112 I HA 0.395 4.556 4.170 -0.015 0.000 0.306 112 I C -0.494 175.550 176.117 -0.121 0.000 1.250 112 I CA -1.182 60.067 61.300 -0.085 0.000 0.996 112 I CB 2.222 40.205 38.000 -0.028 0.000 1.261 112 I HN 0.700 nan 8.210 nan 0.000 0.442 113 S N 1.421 117.076 115.700 -0.075 0.000 2.614 113 S HA 0.254 4.715 4.470 -0.015 0.000 0.265 113 S C 0.282 174.857 174.600 -0.043 0.000 1.303 113 S CA -0.296 57.880 58.200 -0.040 0.000 1.000 113 S CB 0.743 63.957 63.200 0.024 0.000 0.935 113 S HN 0.876 nan 8.310 nan 0.000 0.551 114 W N 0.503 121.794 121.300 -0.014 0.000 2.363 114 W HA -0.034 4.617 4.660 -0.014 0.000 0.296 114 W C 2.210 178.690 176.519 -0.066 0.000 1.212 114 W CA 1.393 58.713 57.345 -0.042 0.000 1.260 114 W CB -0.345 29.086 29.460 -0.048 0.000 1.131 114 W HN 0.893 nan 8.180 nan 0.000 0.530 115 D N 0.012 120.530 120.400 0.196 0.000 2.097 115 D HA -0.254 4.377 4.640 -0.015 0.000 0.195 115 D C 1.936 178.274 176.300 0.063 0.000 0.989 115 D CA 1.808 55.868 54.000 0.100 0.000 0.827 115 D CB -0.188 40.657 40.800 0.075 0.000 0.966 115 D HN 0.232 nan 8.370 nan 0.000 0.456 116 E N -0.613 119.616 120.200 0.049 0.000 2.107 116 E HA -0.114 4.228 4.350 -0.015 0.000 0.191 116 E C 1.975 178.603 176.600 0.046 0.000 0.982 116 E CA 0.830 57.254 56.400 0.039 0.000 0.809 116 E CB -0.139 29.577 29.700 0.026 0.000 0.756 116 E HN 0.278 nan 8.360 nan 0.000 0.459 117 A N 0.751 123.584 122.820 0.023 0.000 1.883 117 A HA -0.222 4.089 4.320 -0.015 0.000 0.217 117 A C 2.483 180.115 177.584 0.080 0.000 1.186 117 A CA 2.528 54.580 52.037 0.026 0.000 0.624 117 A CB -1.340 17.601 19.000 -0.099 0.000 0.822 117 A HN 0.532 nan 8.150 nan 0.000 0.444 118 T N -2.525 112.052 114.554 0.038 0.000 2.867 118 T HA -0.126 4.215 4.350 -0.015 0.000 0.268 118 T C 1.376 176.135 174.700 0.099 0.000 1.057 118 T CA 1.486 63.565 62.100 -0.034 0.000 1.136 118 T CB -0.442 68.222 68.868 -0.339 0.000 0.874 118 T HN 0.330 nan 8.240 nan 0.000 0.466 119 D N 1.336 121.781 120.400 0.074 0.000 2.144 119 D HA 0.051 4.682 4.640 -0.015 0.000 0.199 119 D C 2.050 178.408 176.300 0.096 0.000 0.984 119 D CA 0.688 54.739 54.000 0.086 0.000 0.834 119 D CB -0.314 40.522 40.800 0.060 0.000 0.955 119 D HN 0.442 nan 8.370 nan 0.000 0.465 120 I N 0.221 120.847 120.570 0.093 0.000 2.179 120 I HA -0.226 3.935 4.170 -0.015 0.000 0.242 120 I C 2.370 178.508 176.117 0.036 0.000 1.088 120 I CA 0.625 61.962 61.300 0.063 0.000 1.357 120 I CB -0.158 37.909 38.000 0.112 0.000 1.051 120 I HN -0.102 nan 8.210 nan 0.000 0.409 121 V N 0.324 120.347 119.914 0.182 0.000 2.343 121 V HA -0.221 3.890 4.120 -0.015 0.000 0.247 121 V C 2.437 178.671 176.094 0.233 0.000 1.051 121 V CA 1.436 63.892 62.300 0.260 0.000 1.036 121 V CB -0.389 31.646 31.823 0.352 0.000 0.654 121 V HN 0.233 nan 8.190 nan 0.000 0.451 122 V N 0.363 120.460 119.914 0.305 0.000 2.343 122 V HA -0.268 3.843 4.120 -0.015 0.000 0.247 122 V C 2.722 178.907 176.094 0.153 0.000 1.051 122 V CA 2.030 64.495 62.300 0.274 0.000 1.036 122 V CB -1.100 30.888 31.823 0.274 0.000 0.654 122 V HN 0.564 nan 8.190 nan 0.000 0.451 123 A N -0.576 122.301 122.820 0.094 0.000 1.908 123 A HA -0.212 4.099 4.320 -0.015 0.000 0.218 123 A C 2.211 179.811 177.584 0.027 0.000 1.181 123 A CA 1.712 53.778 52.037 0.048 0.000 0.627 123 A CB -0.399 18.611 19.000 0.016 0.000 0.818 123 A HN 0.521 nan 8.150 nan 0.000 0.445 124 E N -0.013 120.169 120.200 -0.030 0.000 2.072 124 E HA -0.127 4.214 4.350 -0.015 0.000 0.191 124 E C 2.022 178.695 176.600 0.121 0.000 0.985 124 E CA 1.027 57.406 56.400 -0.035 0.000 0.801 124 E CB -0.430 29.086 29.700 -0.308 0.000 0.750 124 E HN 0.735 nan 8.360 nan 0.000 0.452 125 I N 1.788 122.458 120.570 0.166 0.000 2.127 125 I HA -0.306 3.855 4.170 -0.015 0.000 0.241 125 I C 1.969 178.169 176.117 0.138 0.000 1.075 125 I CA 1.099 62.521 61.300 0.204 0.000 1.334 125 I CB -0.381 37.760 38.000 0.235 0.000 1.040 125 I HN 0.040 nan 8.210 nan 0.000 0.405 126 N N 0.644 119.400 118.700 0.092 0.000 2.142 126 N HA -0.187 4.544 4.740 -0.015 0.000 0.186 126 N C 1.860 177.387 175.510 0.029 0.000 1.023 126 N CA 1.076 54.134 53.050 0.013 0.000 0.852 126 N CB -0.494 37.998 38.487 0.008 0.000 0.998 126 N HN 0.337 nan 8.380 nan 0.000 0.424 127 R N 0.958 121.505 120.500 0.078 0.000 2.073 127 R HA 0.000 4.332 4.340 -0.015 0.000 0.234 127 R C 2.090 178.466 176.300 0.127 0.000 1.134 127 R CA 1.063 57.222 56.100 0.098 0.000 0.952 127 R CB -0.278 30.076 30.300 0.090 0.000 0.850 127 R HN 0.162 nan 8.270 nan 0.000 0.433 128 I N 0.799 121.477 120.570 0.181 0.000 2.252 128 I HA -0.244 3.917 4.170 -0.015 0.000 0.245 128 I C 2.312 178.573 176.117 0.240 0.000 1.102 128 I CA 1.376 62.846 61.300 0.283 0.000 1.385 128 I CB -0.193 38.003 38.000 0.327 0.000 1.064 128 I HN 0.197 nan 8.210 nan 0.000 0.414 129 K N -0.219 120.279 120.400 0.164 0.000 2.097 129 K HA -0.191 4.120 4.320 -0.015 0.000 0.206 129 K C 1.974 178.662 176.600 0.148 0.000 1.049 129 K CA 1.448 57.813 56.287 0.130 0.000 0.933 129 K CB -0.242 32.282 32.500 0.040 0.000 0.717 129 K HN 0.486 nan 8.250 nan 0.000 0.442 130 H N -1.230 117.872 119.070 0.054 0.000 2.529 130 H HA 0.064 4.611 4.556 -0.015 0.000 0.277 130 H C 1.744 177.033 175.328 -0.064 0.000 0.999 130 H CA 0.359 56.411 56.048 0.007 0.000 1.256 130 H CB 0.433 30.200 29.762 0.008 0.000 1.402 130 H HN 0.239 nan 8.280 nan 0.000 0.566 131 A N -0.172 122.635 122.820 -0.022 0.000 1.942 131 A HA -0.000 4.311 4.320 -0.015 0.000 0.209 131 A C 1.004 178.275 177.584 -0.521 0.000 1.214 131 A CA 0.589 52.402 52.037 -0.373 0.000 0.686 131 A CB 0.049 18.664 19.000 -0.641 0.000 0.871 131 A HN 0.326 nan 8.150 nan 0.000 0.460 132 Y N -1.355 119.023 120.300 0.129 0.000 2.452 132 Y HA 0.462 5.003 4.550 -0.014 0.000 0.262 132 Y C 1.176 177.158 175.900 0.135 0.000 1.089 132 Y CA -0.163 58.010 58.100 0.123 0.000 1.262 132 Y CB 0.394 38.932 38.460 0.130 0.000 1.236 132 Y HN 0.523 nan 8.280 nan 0.000 0.512 133 G N 0.547 109.508 108.800 0.268 0.000 2.619 133 G HA2 -0.129 3.822 3.960 -0.015 0.000 0.686 133 G HA3 -0.129 3.822 3.960 -0.015 0.000 0.686 133 G C -2.416 172.626 174.900 0.237 0.000 1.256 133 G CA -0.723 44.513 45.100 0.227 0.000 0.826 133 G HN -0.095 nan 8.290 nan 0.000 0.619 134 P HA -0.105 nan 4.420 nan 0.000 0.217 134 P C 2.194 179.615 177.300 0.203 0.000 1.148 134 P CA 2.386 65.601 63.100 0.190 0.000 0.828 134 P CB -0.010 31.779 31.700 0.148 0.000 0.783 135 S N -0.570 115.256 115.700 0.210 0.000 2.442 135 S HA -0.088 4.373 4.470 -0.015 0.000 0.236 135 S C 1.936 176.653 174.600 0.195 0.000 1.007 135 S CA 1.009 59.308 58.200 0.166 0.000 0.965 135 S CB -1.268 62.072 63.200 0.232 0.000 0.773 135 S HN 0.135 nan 8.310 nan 0.000 0.504 136 A N 0.798 123.757 122.820 0.231 0.000 2.206 136 A HA 0.407 4.719 4.320 -0.015 0.000 0.211 136 A C 0.903 178.621 177.584 0.223 0.000 1.158 136 A CA 0.114 52.277 52.037 0.210 0.000 0.761 136 A CB -0.474 18.669 19.000 0.239 0.000 0.801 136 A HN 0.625 nan 8.150 nan 0.000 0.473 137 I N 1.283 122.008 120.570 0.258 0.000 2.307 137 I HA 0.224 4.386 4.170 -0.015 0.000 0.287 137 I C -0.433 175.886 176.117 0.336 0.000 1.054 137 I CA -0.578 60.911 61.300 0.316 0.000 1.218 137 I CB 1.076 39.288 38.000 0.352 0.000 1.398 137 I HN 0.170 nan 8.210 nan 0.000 0.475 138 L N 6.368 127.759 121.223 0.281 0.000 2.395 138 L HA 0.565 4.897 4.340 -0.015 0.000 0.269 138 L C 0.020 177.189 176.870 0.497 0.000 1.133 138 L CA 0.706 55.679 54.840 0.221 0.000 0.812 138 L CB 1.484 43.434 42.059 -0.181 0.000 1.125 138 L HN 0.601 nan 8.230 nan 0.000 0.452 139 S N 2.281 118.327 115.700 0.576 0.000 2.543 139 S HA 0.717 5.178 4.470 -0.015 0.000 0.274 139 S C -1.091 173.943 174.600 0.723 0.000 1.149 139 S CA -0.121 58.509 58.200 0.717 0.000 0.866 139 S CB 1.270 64.747 63.200 0.461 0.000 1.111 139 S HN 1.044 nan 8.310 nan 0.000 0.457 140 T N 3.927 118.868 114.554 0.645 0.000 3.128 140 T HA 0.604 4.945 4.350 -0.015 0.000 0.363 140 T C -2.978 171.869 174.700 0.245 0.000 1.610 140 T CA -0.729 61.643 62.100 0.454 0.000 1.126 140 T CB 1.771 70.849 68.868 0.350 0.000 1.416 140 T HN 0.464 nan 8.240 nan 0.000 0.480 141 P HA 0.696 nan 4.420 nan 0.000 0.311 141 P C -0.451 176.875 177.300 0.043 0.000 1.351 141 P CA -0.174 62.903 63.100 -0.038 0.000 0.841 141 P CB 1.016 32.401 31.700 -0.524 0.000 2.109 142 S N -2.711 112.991 115.700 0.003 0.000 2.727 142 S HA 0.315 4.777 4.470 -0.015 0.000 0.278 142 S C 1.225 175.743 174.600 -0.138 0.000 1.186 142 S CA -0.241 57.861 58.200 -0.163 0.000 0.836 142 S CB 0.475 63.606 63.200 -0.114 0.000 1.186 142 S HN 0.214 nan 8.310 nan 0.000 0.499 143 S N 1.168 116.715 115.700 -0.256 0.000 2.365 143 S HA -0.074 4.387 4.470 -0.015 0.000 0.225 143 S C 0.544 174.924 174.600 -0.366 0.000 1.039 143 S CA 1.383 59.466 58.200 -0.195 0.000 1.033 143 S CB -0.415 62.652 63.200 -0.222 0.000 0.887 143 S HN 0.612 nan 8.310 nan 0.000 0.447 144 H N -0.444 118.740 119.070 0.189 0.000 2.615 144 H HA 0.591 5.138 4.556 -0.015 0.000 0.346 144 H C -0.163 175.282 175.328 0.195 0.000 1.200 144 H CA -0.322 55.897 56.048 0.286 0.000 1.264 144 H CB 1.286 31.260 29.762 0.353 0.000 1.699 144 H HN 0.249 nan 8.280 nan 0.000 0.567 145 H N 0.789 119.937 119.070 0.129 0.000 3.014 145 H HA 0.107 4.655 4.556 -0.015 0.000 0.337 145 H C -0.579 174.784 175.328 0.058 0.000 1.320 145 H CA -0.657 55.328 56.048 -0.105 0.000 1.128 145 H CB 1.602 30.933 29.762 -0.718 0.000 1.862 145 H HN 0.382 nan 8.280 nan 0.000 0.536 146 M N 1.646 121.226 119.600 -0.033 0.000 2.245 146 M HA -0.127 4.344 4.480 -0.015 0.000 0.335 146 M C 0.781 177.349 176.300 0.447 0.000 1.155 146 M CA 0.571 56.003 55.300 0.220 0.000 1.055 146 M CB -0.314 32.349 32.600 0.105 0.000 1.670 146 M HN 0.424 nan 8.290 nan 0.000 0.447 147 W N 2.238 123.635 121.300 0.162 0.000 2.193 147 W HA 0.347 4.998 4.660 -0.015 0.000 0.338 147 W C 0.248 176.879 176.519 0.187 0.000 1.310 147 W CA 0.539 57.986 57.345 0.169 0.000 1.243 147 W CB 0.969 30.451 29.460 0.037 0.000 1.165 147 W HN 0.768 nan 8.180 nan 0.000 0.566 148 G N 3.766 112.485 108.800 -0.135 0.000 2.414 148 G HA2 -0.198 3.753 3.960 -0.015 0.000 0.213 148 G HA3 -0.198 3.753 3.960 -0.015 0.000 0.213 148 G C -0.164 174.696 174.900 -0.067 0.000 1.444 148 G CA -0.705 44.359 45.100 -0.060 0.000 1.076 148 G HN 0.515 nan 8.290 nan 0.000 0.638 149 N N 0.446 119.027 118.700 -0.199 0.000 2.084 149 N HA -0.101 4.630 4.740 -0.015 0.000 0.190 149 N C 2.569 178.014 175.510 -0.109 0.000 1.030 149 N CA 1.655 54.585 53.050 -0.199 0.000 0.849 149 N CB -0.016 38.272 38.487 -0.330 0.000 1.012 149 N HN 0.444 nan 8.380 nan 0.000 0.423 150 V N -0.056 119.753 119.914 -0.175 0.000 2.358 150 V HA -0.071 4.040 4.120 -0.015 0.000 0.246 150 V C 2.135 178.258 176.094 0.048 0.000 1.047 150 V CA 1.965 64.223 62.300 -0.069 0.000 1.035 150 V CB -1.014 30.763 31.823 -0.076 0.000 0.658 150 V HN 0.418 nan 8.190 nan 0.000 0.452 151 G N -2.410 106.450 108.800 0.100 0.000 2.813 151 G HA2 -0.103 3.848 3.960 -0.015 0.000 0.209 151 G HA3 -0.103 3.848 3.960 -0.015 0.000 0.209 151 G C 0.505 175.480 174.900 0.125 0.000 1.150 151 G CA -0.201 45.013 45.100 0.190 0.000 0.785 151 G HN 0.437 nan 8.290 nan 0.000 0.535 152 Y N 1.612 121.837 120.300 -0.126 0.000 2.709 152 Y HA -0.003 4.538 4.550 -0.015 0.000 0.348 152 Y C 2.426 178.080 175.900 -0.410 0.000 1.267 152 Y CA 0.370 58.199 58.100 -0.451 0.000 1.486 152 Y CB 0.748 39.049 38.460 -0.266 0.000 1.356 152 Y HN 0.221 nan 8.280 nan 0.000 0.639 153 R N 0.701 120.745 120.500 -0.761 0.000 2.120 153 R HA -0.199 4.132 4.340 -0.015 0.000 0.234 153 R C 1.040 177.121 176.300 -0.365 0.000 1.123 153 R CA 2.218 57.975 56.100 -0.573 0.000 0.975 153 R CB -0.706 29.121 30.300 -0.789 0.000 0.866 153 R HN 0.761 nan 8.270 nan 0.000 0.446 154 H N 0.080 119.159 119.070 0.014 0.000 2.524 154 H HA 0.085 4.632 4.556 -0.015 0.000 0.282 154 H C 1.932 177.438 175.328 0.296 0.000 1.016 154 H CA 1.349 57.530 56.048 0.222 0.000 1.270 154 H CB 0.340 30.330 29.762 0.380 0.000 1.394 154 H HN 0.286 nan 8.280 nan 0.000 0.568 155 S N -1.211 114.667 115.700 0.296 0.000 2.612 155 S HA -0.042 4.419 4.470 -0.015 0.000 0.193 155 S C 2.112 176.813 174.600 0.169 0.000 0.898 155 S CA 0.823 59.161 58.200 0.230 0.000 0.872 155 S CB -0.370 62.942 63.200 0.187 0.000 0.843 155 S HN 0.332 nan 8.310 nan 0.000 0.611 156 T N 1.185 115.843 114.554 0.173 0.000 2.674 156 T HA -0.071 4.271 4.350 -0.015 0.000 0.265 156 T C 1.570 176.393 174.700 0.204 0.000 1.039 156 T CA 1.811 64.078 62.100 0.279 0.000 1.150 156 T CB -0.732 68.401 68.868 0.441 0.000 0.864 156 T HN 0.518 nan 8.240 nan 0.000 0.427 157 Y N 1.030 121.293 120.300 -0.062 0.000 2.081 157 Y HA -0.232 4.309 4.550 -0.015 0.000 0.280 157 Y C 1.985 177.657 175.900 -0.381 0.000 1.163 157 Y CA 1.406 59.288 58.100 -0.365 0.000 1.135 157 Y CB -0.740 37.310 38.460 -0.683 0.000 0.970 157 Y HN 0.272 nan 8.280 nan 0.000 0.498 158 F N -0.170 119.669 119.950 -0.185 0.000 2.102 158 F HA -0.207 4.311 4.527 -0.015 0.000 0.298 158 F C 2.833 178.487 175.800 -0.245 0.000 1.105 158 F CA 1.179 59.010 58.000 -0.282 0.000 1.239 158 F CB -0.381 38.568 39.000 -0.085 0.000 0.991 158 F HN -0.042 nan 8.300 nan 0.000 0.474 159 R N 0.075 120.645 120.500 0.117 0.000 2.103 159 R HA -0.260 4.072 4.340 -0.015 0.000 0.242 159 R C 2.219 178.587 176.300 0.114 0.000 1.142 159 R CA 2.077 58.250 56.100 0.121 0.000 0.960 159 R CB -0.606 29.781 30.300 0.145 0.000 0.858 159 R HN 0.330 nan 8.270 nan 0.000 0.439 160 F N 0.502 120.365 119.950 -0.145 0.000 2.074 160 F HA -0.138 4.380 4.527 -0.015 0.000 0.293 160 F C 2.149 177.565 175.800 -0.641 0.000 1.116 160 F CA 1.220 58.898 58.000 -0.536 0.000 1.212 160 F CB -0.177 38.054 39.000 -1.282 0.000 0.998 160 F HN -0.071 nan 8.300 nan 0.000 0.471 161 M N 0.760 119.809 119.600 -0.920 0.000 2.144 161 M HA -0.261 4.210 4.480 -0.015 0.000 0.260 161 M C 1.739 177.661 176.300 -0.629 0.000 1.067 161 M CA 1.591 56.206 55.300 -1.141 0.000 1.095 161 M CB -1.942 29.548 32.600 -1.850 0.000 1.365 161 M HN 0.365 nan 8.290 nan 0.000 0.406 162 N N -0.330 118.185 118.700 -0.308 0.000 2.381 162 N HA -0.073 4.659 4.740 -0.015 0.000 0.182 162 N C 1.490 176.914 175.510 -0.142 0.000 1.025 162 N CA 0.832 53.843 53.050 -0.064 0.000 0.888 162 N CB -0.035 38.408 38.487 -0.073 0.000 0.965 162 N HN 0.396 nan 8.380 nan 0.000 0.438 163 M N -0.574 118.845 119.600 -0.303 0.000 2.502 163 M HA 0.117 4.589 4.480 -0.015 0.000 0.243 163 M C 1.711 177.802 176.300 -0.348 0.000 1.130 163 M CA 0.347 55.483 55.300 -0.274 0.000 1.055 163 M CB 0.364 32.812 32.600 -0.254 0.000 1.457 163 M HN 0.225 nan 8.290 nan 0.000 0.488 164 M N -0.248 119.054 119.600 -0.497 0.000 2.755 164 M HA 0.240 4.712 4.480 -0.015 0.000 0.247 164 M C 1.168 177.409 176.300 -0.099 0.000 1.275 164 M CA 1.332 56.397 55.300 -0.393 0.000 1.252 164 M CB -0.189 31.982 32.600 -0.716 0.000 1.215 164 M HN 0.169 nan 8.290 nan 0.000 0.527 165 G N -0.436 108.375 108.800 0.018 0.000 3.414 165 G HA2 0.556 4.507 3.960 -0.015 0.000 0.189 165 G HA3 0.556 4.507 3.960 -0.015 0.000 0.189 165 G C -0.891 174.175 174.900 0.277 0.000 1.329 165 G CA -0.028 45.211 45.100 0.231 0.000 0.851 165 G HN 0.536 nan 8.290 nan 0.000 0.671 166 F N -2.957 116.977 119.950 -0.026 0.000 2.829 166 F HA 0.574 5.092 4.527 -0.015 0.000 0.319 166 F C -1.173 174.661 175.800 0.056 0.000 1.153 166 F CA -1.132 56.887 58.000 0.031 0.000 0.912 166 F CB 1.118 40.123 39.000 0.008 0.000 1.292 166 F HN 0.371 nan 8.300 nan 0.000 0.447 167 T N 2.378 116.941 114.554 0.016 0.000 2.733 167 T HA 0.273 4.615 4.350 -0.015 0.000 0.294 167 T C -1.359 173.386 174.700 0.075 0.000 0.956 167 T CA -0.122 61.927 62.100 -0.085 0.000 0.987 167 T CB 0.120 69.011 68.868 0.038 0.000 0.920 167 T HN 0.544 nan 8.240 nan 0.000 0.470 168 Y N 2.904 123.055 120.300 -0.249 0.000 2.299 168 Y HA 0.514 5.056 4.550 -0.014 0.000 0.326 168 Y C 0.073 176.036 175.900 0.105 0.000 1.164 168 Y CA -1.875 56.276 58.100 0.085 0.000 1.234 168 Y CB 0.709 39.185 38.460 0.026 0.000 1.219 168 Y HN 0.655 nan 8.280 nan 0.000 0.497 169 A N 5.870 128.540 122.820 -0.251 0.000 2.774 169 A HA 0.197 4.509 4.320 -0.015 0.000 0.326 169 A C -0.339 176.873 177.584 -0.620 0.000 1.478 169 A CA -0.632 51.228 52.037 -0.294 0.000 1.099 169 A CB -0.730 18.182 19.000 -0.148 0.000 1.148 169 A HN 0.753 nan 8.150 nan 0.000 0.519 170 D N 1.647 121.801 120.400 -0.411 0.000 2.443 170 D HA 0.036 4.667 4.640 -0.015 0.000 0.239 170 D C 0.015 176.237 176.300 -0.131 0.000 1.136 170 D CA 0.593 54.366 54.000 -0.378 0.000 0.879 170 D CB 0.425 41.195 40.800 -0.049 0.000 1.195 170 D HN 0.543 nan 8.370 nan 0.000 0.443 171 H N 2.298 121.281 119.070 -0.146 0.000 2.652 171 H HA 0.107 4.654 4.556 -0.014 0.000 0.349 171 H C 0.650 176.114 175.328 0.228 0.000 1.099 171 H CA -0.429 55.620 56.048 0.003 0.000 1.417 171 H CB 0.337 30.109 29.762 0.016 0.000 1.457 171 H HN 0.400 nan 8.280 nan 0.000 0.568 172 N N 3.701 122.635 118.700 0.389 0.000 2.482 172 N HA 0.043 4.774 4.740 -0.015 0.000 0.260 172 N C -2.511 173.297 175.510 0.496 0.000 1.236 172 N CA -1.572 51.722 53.050 0.407 0.000 0.938 172 N CB 0.860 39.542 38.487 0.324 0.000 1.128 172 N HN 0.301 nan 8.380 nan 0.000 0.448 173 P HA 0.040 nan 4.420 nan 0.000 0.231 173 P C -0.141 177.320 177.300 0.267 0.000 1.756 173 P CA -0.194 62.834 63.100 -0.120 0.000 0.990 173 P CB -0.305 30.913 31.700 -0.803 0.000 1.973 174 D N 0.379 120.960 120.400 0.301 0.000 2.177 174 D HA -0.255 4.376 4.640 -0.015 0.000 0.189 174 D C 1.553 177.884 176.300 0.052 0.000 1.002 174 D CA 1.815 55.921 54.000 0.177 0.000 0.845 174 D CB -1.413 39.449 40.800 0.103 0.000 0.960 174 D HN 0.119 nan 8.370 nan 0.000 0.447 175 S N -0.876 114.707 115.700 -0.195 0.000 2.387 175 S HA -0.143 4.318 4.470 -0.015 0.000 0.230 175 S C 1.524 175.754 174.600 -0.617 0.000 1.035 175 S CA 1.291 58.956 58.200 -0.892 0.000 1.014 175 S CB -0.447 61.582 63.200 -1.951 0.000 0.836 175 S HN 0.470 nan 8.310 nan 0.000 0.466 176 W N 1.257 122.593 121.300 0.060 0.000 3.177 176 W HA 0.214 4.865 4.660 -0.015 0.000 0.309 176 W C 1.324 178.067 176.519 0.373 0.000 1.224 176 W CA -0.483 57.060 57.345 0.331 0.000 1.718 176 W CB -0.345 29.238 29.460 0.204 0.000 1.078 176 W HN 0.233 nan 8.180 nan 0.000 0.618 177 E N 0.883 121.382 120.200 0.499 0.000 2.654 177 E HA -0.311 4.031 4.350 -0.015 0.000 0.247 177 E C 2.152 179.094 176.600 0.570 0.000 0.985 177 E CA 2.483 59.210 56.400 0.544 0.000 1.260 177 E CB -1.452 28.478 29.700 0.383 0.000 1.214 177 E HN 0.317 nan 8.360 nan 0.000 0.499 178 G N -0.148 108.869 108.800 0.362 0.000 2.469 178 G HA2 -0.246 3.705 3.960 -0.015 0.000 0.219 178 G HA3 -0.246 3.705 3.960 -0.015 0.000 0.219 178 G C 1.424 176.375 174.900 0.085 0.000 1.150 178 G CA 1.173 46.362 45.100 0.148 0.000 0.763 178 G HN 0.337 nan 8.290 nan 0.000 0.561 179 W N -0.534 120.905 121.300 0.233 0.000 2.436 179 W HA 0.099 4.750 4.660 -0.015 0.000 0.284 179 W C 2.380 178.987 176.519 0.147 0.000 1.225 179 W CA 0.757 58.198 57.345 0.159 0.000 1.271 179 W CB -0.375 29.221 29.460 0.227 0.000 1.114 179 W HN 0.275 nan 8.180 nan 0.000 0.559 180 H N -1.415 117.823 119.070 0.280 0.000 2.317 180 H HA -0.121 4.426 4.556 -0.015 0.000 0.304 180 H C 1.028 176.269 175.328 -0.144 0.000 1.067 180 H CA 1.810 57.818 56.048 -0.067 0.000 1.352 180 H CB -0.686 28.914 29.762 -0.270 0.000 1.398 180 H HN 0.207 nan 8.280 nan 0.000 0.510 181 W N 0.206 121.705 121.300 0.332 0.000 3.256 181 W HA 0.262 4.913 4.660 -0.014 0.000 0.269 181 W C 2.006 178.687 176.519 0.270 0.000 1.310 181 W CA 0.462 57.981 57.345 0.290 0.000 1.673 181 W CB 0.401 30.041 29.460 0.299 0.000 1.115 181 W HN 0.293 nan 8.180 nan 0.000 0.686 182 G N -0.942 108.073 108.800 0.358 0.000 2.714 182 G HA2 0.107 4.058 3.960 -0.015 0.000 0.204 182 G HA3 0.107 4.058 3.960 -0.015 0.000 0.204 182 G C 1.557 176.510 174.900 0.088 0.000 1.197 182 G CA 0.353 45.592 45.100 0.232 0.000 0.642 182 G HN 0.140 nan 8.290 nan 0.000 0.849 183 G N 1.072 109.844 108.800 -0.047 0.000 2.442 183 G HA2 -0.226 3.725 3.960 -0.015 0.000 0.219 183 G HA3 -0.226 3.725 3.960 -0.015 0.000 0.219 183 G C 1.767 176.697 174.900 0.050 0.000 1.141 183 G CA 1.278 46.288 45.100 -0.149 0.000 0.763 183 G HN 0.343 nan 8.290 nan 0.000 0.554 184 M N 0.008 119.643 119.600 0.059 0.000 2.106 184 M HA -0.143 4.328 4.480 -0.015 0.000 0.259 184 M C 2.339 178.559 176.300 -0.134 0.000 1.068 184 M CA 1.458 56.718 55.300 -0.066 0.000 1.100 184 M CB -0.295 32.072 32.600 -0.388 0.000 1.351 184 M HN 0.339 nan 8.290 nan 0.000 0.404 185 H N -1.246 117.828 119.070 0.006 0.000 2.521 185 H HA -0.112 4.435 4.556 -0.015 0.000 0.286 185 H C 1.895 177.230 175.328 0.012 0.000 1.034 185 H CA 1.556 57.606 56.048 0.003 0.000 1.278 185 H CB -0.285 29.480 29.762 0.004 0.000 1.386 185 H HN 0.537 nan 8.280 nan 0.000 0.567 186 M N 0.028 119.670 119.600 0.070 0.000 2.447 186 M HA -0.046 4.426 4.480 -0.015 0.000 0.266 186 M C 0.910 177.259 176.300 0.083 0.000 1.120 186 M CA 0.986 56.267 55.300 -0.032 0.000 1.166 186 M CB 0.453 32.883 32.600 -0.284 0.000 1.349 186 M HN 0.303 nan 8.290 nan 0.000 0.463 187 W N -0.301 120.941 121.300 -0.097 0.000 2.055 187 W HA 0.611 5.263 4.660 -0.014 0.000 0.293 187 W C 0.288 176.714 176.519 -0.154 0.000 0.886 187 W CA -0.271 57.006 57.345 -0.112 0.000 1.384 187 W CB -1.243 28.176 29.460 -0.067 0.000 1.068 187 W HN 0.440 nan 8.180 nan 0.000 0.513 188 G N 2.104 110.985 108.800 0.136 0.000 2.536 188 G HA2 -0.352 3.599 3.960 -0.015 0.000 0.277 188 G HA3 -0.352 3.599 3.960 -0.015 0.000 0.277 188 G C 0.401 175.113 174.900 -0.313 0.000 1.155 188 G CA 0.802 45.820 45.100 -0.136 0.000 0.960 188 G HN 0.585 nan 8.290 nan 0.000 0.544 189 F N 0.892 120.313 119.950 -0.881 0.000 3.090 189 F HA -0.241 4.277 4.527 -0.015 0.000 0.282 189 F C 2.289 177.339 175.800 -1.251 0.000 0.923 189 F CA 1.544 58.531 58.000 -1.688 0.000 0.977 189 F CB -1.689 36.581 39.000 -1.217 0.000 0.954 189 F HN 1.233 nan 8.300 nan 0.000 0.695 190 S N -0.295 115.029 115.700 -0.626 0.000 2.383 190 S HA -0.259 4.202 4.470 -0.015 0.000 0.229 190 S C 1.587 176.097 174.600 -0.150 0.000 1.030 190 S CA 1.380 59.405 58.200 -0.293 0.000 1.002 190 S CB -0.890 62.233 63.200 -0.128 0.000 0.829 190 S HN 0.732 nan 8.310 nan 0.000 0.467 191 W N 1.464 122.804 121.300 0.068 0.000 2.538 191 W HA 0.255 4.906 4.660 -0.014 0.000 0.254 191 W C 1.745 178.366 176.519 0.170 0.000 1.249 191 W CA 0.196 57.639 57.345 0.162 0.000 1.253 191 W CB -0.287 29.251 29.460 0.129 0.000 1.130 191 W HN 0.108 nan 8.180 nan 0.000 0.618 192 R N 0.712 120.946 120.500 -0.443 0.000 2.543 192 R HA 0.266 4.597 4.340 -0.015 0.000 0.323 192 R C 0.582 176.673 176.300 -0.348 0.000 1.002 192 R CA -0.200 55.707 56.100 -0.321 0.000 1.106 192 R CB -0.145 29.860 30.300 -0.492 0.000 1.280 192 R HN 0.188 nan 8.270 nan 0.000 0.549 193 L N 0.242 121.215 121.223 -0.417 0.000 3.737 193 L HA -0.322 4.009 4.340 -0.015 0.000 0.418 193 L C 0.799 177.572 176.870 -0.161 0.000 1.216 193 L CA 0.830 55.371 54.840 -0.498 0.000 0.915 193 L CB -1.769 39.567 42.059 -1.205 0.000 1.834 193 L HN 0.664 nan 8.230 nan 0.000 0.943 194 G N -2.398 106.337 108.800 -0.108 0.000 2.232 194 G HA2 -0.238 3.713 3.960 -0.015 0.000 0.226 194 G HA3 -0.238 3.713 3.960 -0.015 0.000 0.226 194 G C 0.247 175.288 174.900 0.234 0.000 0.996 194 G CA 0.179 45.410 45.100 0.219 0.000 0.626 194 G HN 0.368 nan 8.290 nan 0.000 0.509 195 N N 2.229 120.834 118.700 -0.159 0.000 2.483 195 N HA 0.525 5.257 4.740 -0.015 0.000 0.269 195 N C -2.325 172.595 175.510 -0.983 0.000 1.209 195 N CA -1.151 51.579 53.050 -0.532 0.000 0.969 195 N CB 1.412 39.563 38.487 -0.560 0.000 1.173 195 N HN 0.258 nan 8.380 nan 0.000 0.475 196 P HA 0.166 nan 4.420 nan 0.000 0.282 196 P C -0.616 176.097 177.300 -0.978 0.000 1.259 196 P CA -0.443 61.720 63.100 -1.561 0.000 0.826 196 P CB 1.040 32.254 31.700 -0.810 0.000 1.064 197 E N 1.437 121.184 120.200 -0.754 0.000 2.392 197 E HA 0.075 4.416 4.350 -0.015 0.000 0.259 197 E C 0.114 176.550 176.600 -0.274 0.000 1.108 197 E CA -0.478 55.758 56.400 -0.273 0.000 0.916 197 E CB 0.272 30.139 29.700 0.278 0.000 0.989 197 E HN 0.303 nan 8.360 nan 0.000 0.432 198 Q N 1.066 120.621 119.800 -0.409 0.000 2.093 198 Q HA 0.082 4.414 4.340 -0.015 0.000 0.217 198 Q C -0.869 174.982 176.000 -0.249 0.000 0.785 198 Q CA -0.319 55.320 55.803 -0.272 0.000 1.038 198 Q CB 0.266 28.853 28.738 -0.251 0.000 1.190 198 Q HN 0.564 nan 8.270 nan 0.000 0.468 199 Y N 2.191 122.408 120.300 -0.138 0.000 2.904 199 Y HA -0.166 4.376 4.550 -0.014 0.000 0.336 199 Y C 0.985 176.892 175.900 0.013 0.000 1.263 199 Y CA 0.571 58.604 58.100 -0.112 0.000 1.547 199 Y CB 0.169 38.545 38.460 -0.140 0.000 1.272 199 Y HN 0.159 nan 8.280 nan 0.000 0.596 200 D N 1.647 122.210 120.400 0.272 0.000 2.792 200 D HA -0.255 4.377 4.640 -0.015 0.000 0.231 200 D C 0.759 176.981 176.300 -0.131 0.000 1.160 200 D CA 0.833 54.887 54.000 0.089 0.000 0.697 200 D CB -0.856 40.032 40.800 0.148 0.000 1.070 200 D HN 0.653 nan 8.370 nan 0.000 0.426 201 L N -0.598 120.442 121.223 -0.304 0.000 2.341 201 L HA -0.055 4.276 4.340 -0.015 0.000 0.214 201 L C 2.408 178.618 176.870 -1.099 0.000 1.115 201 L CA 0.057 54.456 54.840 -0.733 0.000 0.820 201 L CB -0.078 41.340 42.059 -1.069 0.000 0.944 201 L HN 0.144 nan 8.230 nan 0.000 0.452 202 L N 0.592 121.425 121.223 -0.651 0.000 2.012 202 L HA -0.257 4.074 4.340 -0.015 0.000 0.210 202 L C 2.407 179.047 176.870 -0.385 0.000 1.073 202 L CA 2.089 56.678 54.840 -0.418 0.000 0.748 202 L CB -0.540 41.445 42.059 -0.124 0.000 0.891 202 L HN 0.314 nan 8.230 nan 0.000 0.431 203 E N -1.171 118.848 120.200 -0.301 0.000 2.150 203 E HA -0.275 4.066 4.350 -0.015 0.000 0.193 203 E C 1.834 178.297 176.600 -0.228 0.000 0.985 203 E CA 1.272 57.545 56.400 -0.211 0.000 0.814 203 E CB -0.144 29.474 29.700 -0.136 0.000 0.752 203 E HN 0.657 nan 8.360 nan 0.000 0.466 204 D N -0.556 119.681 120.400 -0.271 0.000 2.097 204 D HA -0.100 4.531 4.640 -0.015 0.000 0.195 204 D C 1.880 178.079 176.300 -0.167 0.000 0.989 204 D CA 1.730 55.650 54.000 -0.133 0.000 0.827 204 D CB -0.477 40.258 40.800 -0.108 0.000 0.966 204 D HN 0.282 nan 8.370 nan 0.000 0.456 205 G N 0.280 108.750 108.800 -0.550 0.000 2.404 205 G HA2 -0.190 3.761 3.960 -0.015 0.000 0.215 205 G HA3 -0.190 3.761 3.960 -0.015 0.000 0.215 205 G C 1.744 176.564 174.900 -0.132 0.000 1.174 205 G CA 0.526 45.339 45.100 -0.478 0.000 0.780 205 G HN 0.332 nan 8.290 nan 0.000 0.537 206 L N -0.099 121.016 121.223 -0.180 0.000 2.127 206 L HA -0.102 4.229 4.340 -0.015 0.000 0.211 206 L C 2.922 179.705 176.870 -0.146 0.000 1.089 206 L CA 1.286 56.012 54.840 -0.189 0.000 0.757 206 L CB -0.205 41.628 42.059 -0.377 0.000 0.899 206 L HN 0.223 nan 8.230 nan 0.000 0.434 207 K N -1.514 118.751 120.400 -0.226 0.000 2.137 207 K HA -0.012 4.299 4.320 -0.015 0.000 0.202 207 K C 1.555 177.889 176.600 -0.443 0.000 1.052 207 K CA 0.756 56.808 56.287 -0.391 0.000 0.961 207 K CB 0.164 32.267 32.500 -0.663 0.000 0.741 207 K HN 0.401 nan 8.250 nan 0.000 0.452 208 H N -1.129 118.001 119.070 0.102 0.000 3.241 208 H HA 0.283 4.830 4.556 -0.015 0.000 0.260 208 H C 0.165 175.630 175.328 0.229 0.000 1.084 208 H CA -0.192 55.944 56.048 0.147 0.000 1.203 208 H CB 0.383 30.230 29.762 0.142 0.000 1.524 208 H HN 0.025 nan 8.280 nan 0.000 0.521 209 A N 1.550 124.606 122.820 0.394 0.000 2.511 209 A HA 0.100 4.411 4.320 -0.015 0.000 0.242 209 A C 0.803 178.545 177.584 0.264 0.000 1.069 209 A CA 0.245 52.551 52.037 0.448 0.000 0.763 209 A CB 0.492 19.721 19.000 0.382 0.000 1.001 209 A HN 0.435 nan 8.150 nan 0.000 0.498 210 E N 0.819 121.154 120.200 0.225 0.000 2.441 210 E HA 0.249 4.590 4.350 -0.015 0.000 0.212 210 E C -0.031 176.642 176.600 0.122 0.000 0.840 210 E CA 0.204 56.689 56.400 0.142 0.000 1.143 210 E CB 0.620 30.386 29.700 0.110 0.000 1.153 210 E HN 0.788 nan 8.360 nan 0.000 0.539 211 M N 1.054 120.737 119.600 0.138 0.000 2.471 211 M HA 0.415 4.886 4.480 -0.015 0.000 0.284 211 M C -2.193 174.145 176.300 0.063 0.000 1.203 211 M CA -0.426 54.930 55.300 0.093 0.000 0.915 211 M CB 2.292 34.902 32.600 0.016 0.000 1.734 211 M HN -0.126 nan 8.290 nan 0.000 0.485 212 I N 3.697 124.278 120.570 0.018 0.000 2.499 212 I HA 0.426 4.587 4.170 -0.015 0.000 0.288 212 I C -1.041 174.795 176.117 -0.467 0.000 1.048 212 I CA -1.002 60.139 61.300 -0.264 0.000 1.062 212 I CB 2.260 39.998 38.000 -0.435 0.000 1.238 212 I HN 0.363 nan 8.210 nan 0.000 0.426 213 V N 6.659 126.233 119.914 -0.567 0.000 2.304 213 V HA 0.287 4.399 4.120 -0.015 0.000 0.269 213 V C -0.359 175.485 176.094 -0.417 0.000 1.036 213 V CA -0.380 61.641 62.300 -0.465 0.000 0.840 213 V CB 0.268 31.777 31.823 -0.523 0.000 1.036 213 V HN 0.380 nan 8.190 nan 0.000 0.466 214 F N 4.357 124.060 119.950 -0.411 0.000 2.434 214 F HA 0.267 4.785 4.527 -0.015 0.000 0.358 214 F C 0.234 176.048 175.800 0.024 0.000 1.136 214 F CA -0.093 57.724 58.000 -0.303 0.000 1.157 214 F CB 0.468 39.020 39.000 -0.746 0.000 1.167 214 F HN 0.489 nan 8.300 nan 0.000 0.539 215 W N 4.303 125.726 121.300 0.204 0.000 2.294 215 W HA 0.275 4.926 4.660 -0.015 0.000 0.314 215 W C 0.652 177.418 176.519 0.411 0.000 1.044 215 W CA -1.237 56.324 57.345 0.360 0.000 1.284 215 W CB 1.368 31.122 29.460 0.491 0.000 1.231 215 W HN 0.543 nan 8.180 nan 0.000 0.419 216 S N 3.569 119.633 115.700 0.606 0.000 3.641 216 S HA -0.224 4.237 4.470 -0.015 0.000 0.346 216 S C -0.309 174.474 174.600 0.304 0.000 1.074 216 S CA 1.387 59.773 58.200 0.309 0.000 1.026 216 S CB -1.262 61.903 63.200 -0.058 0.000 0.908 216 S HN 0.555 nan 8.310 nan 0.000 0.479 217 S N 0.848 116.751 115.700 0.339 0.000 2.605 217 S HA 0.570 5.031 4.470 -0.015 0.000 0.308 217 S C -1.228 173.514 174.600 0.237 0.000 1.113 217 S CA -0.418 57.955 58.200 0.288 0.000 1.049 217 S CB 1.641 65.049 63.200 0.347 0.000 1.001 217 S HN 0.423 nan 8.310 nan 0.000 0.480 218 D N 5.469 125.952 120.400 0.138 0.000 2.502 218 D HA 0.407 5.038 4.640 -0.015 0.000 0.301 218 D C -1.894 174.422 176.300 0.026 0.000 1.202 218 D CA -2.070 51.971 54.000 0.068 0.000 0.878 218 D CB 1.297 42.133 40.800 0.059 0.000 1.062 218 D HN 0.220 nan 8.370 nan 0.000 0.499 219 P HA -0.193 nan 4.420 nan 0.000 0.217 219 P C 1.303 178.584 177.300 -0.031 0.000 1.158 219 P CA 1.161 64.245 63.100 -0.027 0.000 0.887 219 P CB 0.447 32.112 31.700 -0.058 0.000 0.792 220 E N -0.954 119.238 120.200 -0.013 0.000 2.058 220 E HA -0.143 4.199 4.350 -0.015 0.000 0.194 220 E C 2.042 178.681 176.600 0.065 0.000 0.997 220 E CA 1.590 58.038 56.400 0.079 0.000 0.801 220 E CB -1.332 28.411 29.700 0.072 0.000 0.746 220 E HN 0.287 nan 8.360 nan 0.000 0.450 221 T N 1.917 116.484 114.554 0.021 0.000 2.737 221 T HA -0.054 4.287 4.350 -0.015 0.000 0.265 221 T C 1.582 176.220 174.700 -0.103 0.000 1.038 221 T CA 1.106 63.183 62.100 -0.038 0.000 1.144 221 T CB -0.094 68.788 68.868 0.023 0.000 0.866 221 T HN 0.141 nan 8.240 nan 0.000 0.434 222 N N 0.902 119.556 118.700 -0.076 0.000 2.395 222 N HA -0.022 4.709 4.740 -0.015 0.000 0.175 222 N C 1.281 176.729 175.510 -0.103 0.000 1.029 222 N CA 1.021 54.017 53.050 -0.089 0.000 0.897 222 N CB 0.075 38.525 38.487 -0.062 0.000 0.991 222 N HN 0.520 nan 8.380 nan 0.000 0.441 223 S N -1.064 114.569 115.700 -0.112 0.000 3.358 223 S HA -0.249 4.212 4.470 -0.015 0.000 0.309 223 S C 1.165 175.713 174.600 -0.085 0.000 1.247 223 S CA 2.049 60.174 58.200 -0.125 0.000 0.961 223 S CB -1.988 61.091 63.200 -0.201 0.000 1.074 223 S HN 0.763 nan 8.310 nan 0.000 0.625 224 G N 1.117 109.889 108.800 -0.047 0.000 5.219 224 G HA2 -0.249 3.702 3.960 -0.015 0.000 0.267 224 G HA3 -0.249 3.702 3.960 -0.015 0.000 0.267 224 G C 0.059 174.994 174.900 0.058 0.000 1.495 224 G CA 0.111 45.201 45.100 -0.017 0.000 0.988 224 G HN 1.963 nan 8.290 nan 0.000 0.707 225 I N -1.805 118.744 120.570 -0.036 0.000 2.688 225 I HA 0.345 4.506 4.170 -0.015 0.000 0.287 225 I C 0.369 176.398 176.117 -0.147 0.000 1.707 225 I CA -0.192 60.991 61.300 -0.195 0.000 1.043 225 I CB 0.402 38.249 38.000 -0.256 0.000 1.540 225 I HN 1.141 nan 8.210 nan 0.000 0.463 226 Y N 3.438 123.765 120.300 0.044 0.000 4.753 226 Y HA -0.305 4.236 4.550 -0.015 0.000 0.232 226 Y C 1.007 176.931 175.900 0.041 0.000 1.029 226 Y CA 0.687 58.763 58.100 -0.039 0.000 1.996 226 Y CB -1.704 36.684 38.460 -0.119 0.000 1.602 226 Y HN 0.670 nan 8.280 nan 0.000 0.621 227 A N 0.027 122.918 122.820 0.118 0.000 2.574 227 A HA 0.604 4.915 4.320 -0.015 0.000 0.283 227 A C 1.686 179.287 177.584 0.027 0.000 1.270 227 A CA 0.848 52.939 52.037 0.089 0.000 0.945 227 A CB -0.588 18.359 19.000 -0.088 0.000 1.127 227 A HN 1.192 nan 8.150 nan 0.000 0.522 228 G N 0.619 109.358 108.800 -0.101 0.000 2.692 228 G HA2 -0.366 3.585 3.960 -0.015 0.000 0.339 228 G HA3 -0.366 3.585 3.960 -0.015 0.000 0.339 228 G C 0.229 174.697 174.900 -0.720 0.000 1.226 228 G CA 1.397 46.268 45.100 -0.381 0.000 0.979 228 G HN 0.793 nan 8.290 nan 0.000 0.549 229 F N 1.350 121.296 119.950 -0.007 0.000 2.677 229 F HA 0.402 4.920 4.527 -0.015 0.000 0.388 229 F C 1.422 177.199 175.800 -0.038 0.000 1.400 229 F CA -0.130 57.843 58.000 -0.045 0.000 1.162 229 F CB 1.132 40.091 39.000 -0.068 0.000 1.135 229 F HN 0.225 nan 8.300 nan 0.000 0.516 230 E N 0.234 120.477 120.200 0.070 0.000 2.153 230 E HA -0.156 4.186 4.350 -0.015 0.000 0.194 230 E C 2.124 178.725 176.600 0.002 0.000 0.988 230 E CA 1.575 57.999 56.400 0.040 0.000 0.811 230 E CB -0.049 29.630 29.700 -0.035 0.000 0.746 230 E HN 0.418 nan 8.360 nan 0.000 0.466 231 S N 0.649 116.339 115.700 -0.018 0.000 2.575 231 S HA -0.007 4.455 4.470 -0.015 0.000 0.215 231 S C 1.520 176.068 174.600 -0.087 0.000 0.966 231 S CA 0.108 58.275 58.200 -0.055 0.000 0.911 231 S CB -0.123 63.036 63.200 -0.068 0.000 0.780 231 S HN 0.145 nan 8.310 nan 0.000 0.514 232 N N 2.378 121.049 118.700 -0.048 0.000 2.094 232 N HA -0.142 4.589 4.740 -0.015 0.000 0.191 232 N C 1.607 177.016 175.510 -0.168 0.000 1.023 232 N CA 1.714 54.721 53.050 -0.072 0.000 0.857 232 N CB -0.379 38.084 38.487 -0.039 0.000 1.013 232 N HN 0.618 nan 8.380 nan 0.000 0.426 233 I N 0.659 121.063 120.570 -0.277 0.000 2.676 233 I HA -0.130 4.031 4.170 -0.015 0.000 0.259 233 I C 2.144 177.717 176.117 -0.906 0.000 1.194 233 I CA 0.489 61.468 61.300 -0.535 0.000 1.473 233 I CB 0.001 37.644 38.000 -0.595 0.000 1.096 233 I HN 0.144 nan 8.210 nan 0.000 0.443 234 R N 0.139 120.280 120.500 -0.598 0.000 2.090 234 R HA -0.064 4.267 4.340 -0.015 0.000 0.228 234 R C 2.287 178.579 176.300 -0.013 0.000 1.110 234 R CA 1.011 56.912 56.100 -0.332 0.000 0.973 234 R CB -0.252 30.014 30.300 -0.056 0.000 0.869 234 R HN 0.302 nan 8.270 nan 0.000 0.440 235 R N 0.241 120.726 120.500 -0.024 0.000 2.148 235 R HA -0.100 4.232 4.340 -0.015 0.000 0.223 235 R C 2.228 178.694 176.300 0.276 0.000 1.088 235 R CA 0.953 57.144 56.100 0.152 0.000 0.985 235 R CB -0.019 30.283 30.300 0.003 0.000 0.880 235 R HN 0.089 nan 8.270 nan 0.000 0.451 236 Q N 0.002 119.855 119.800 0.088 0.000 2.124 236 Q HA -0.164 4.167 4.340 -0.015 0.000 0.202 236 Q C 1.401 177.565 176.000 0.275 0.000 0.977 236 Q CA 1.544 57.419 55.803 0.120 0.000 0.850 236 Q CB -0.071 28.663 28.738 -0.006 0.000 0.901 236 Q HN 0.285 nan 8.270 nan 0.000 0.429 237 W N 0.308 121.719 121.300 0.186 0.000 2.354 237 W HA -0.082 4.569 4.660 -0.014 0.000 0.315 237 W C 1.985 178.595 176.519 0.152 0.000 1.206 237 W CA 0.660 58.132 57.345 0.211 0.000 1.290 237 W CB -1.153 28.375 29.460 0.114 0.000 1.152 237 W HN 0.231 nan 8.180 nan 0.000 0.489 238 L N 0.398 121.862 121.223 0.402 0.000 1.989 238 L HA -0.265 4.067 4.340 -0.015 0.000 0.211 238 L C 2.583 179.562 176.870 0.182 0.000 1.071 238 L CA 1.999 57.030 54.840 0.318 0.000 0.749 238 L CB -1.035 41.312 42.059 0.480 0.000 0.890 238 L HN -0.070 nan 8.230 nan 0.000 0.431 239 K N -0.015 120.475 120.400 0.150 0.000 2.063 239 K HA -0.226 4.086 4.320 -0.015 0.000 0.208 239 K C 1.535 178.133 176.600 -0.003 0.000 1.048 239 K CA 1.916 58.128 56.287 -0.126 0.000 0.928 239 K CB -0.054 32.433 32.500 -0.021 0.000 0.713 239 K HN 0.303 nan 8.250 nan 0.000 0.442 240 D N 0.499 120.977 120.400 0.129 0.000 2.348 240 D HA -0.076 4.556 4.640 -0.015 0.000 0.216 240 D C 1.517 177.897 176.300 0.133 0.000 0.970 240 D CA 0.693 54.777 54.000 0.139 0.000 0.889 240 D CB 0.180 41.110 40.800 0.217 0.000 0.912 240 D HN 0.310 nan 8.370 nan 0.000 0.524 241 L N -0.543 120.766 121.223 0.144 0.000 2.591 241 L HA 0.173 4.504 4.340 -0.015 0.000 0.228 241 L C 1.373 178.286 176.870 0.072 0.000 1.133 241 L CA 0.300 55.218 54.840 0.130 0.000 0.880 241 L CB 0.113 42.265 42.059 0.156 0.000 1.033 241 L HN 0.075 nan 8.230 nan 0.000 0.450 242 G N 0.171 108.986 108.800 0.026 0.000 2.131 242 G HA2 -0.225 3.726 3.960 -0.015 0.000 0.223 242 G HA3 -0.225 3.726 3.960 -0.015 0.000 0.223 242 G C 0.118 174.999 174.900 -0.032 0.000 0.990 242 G CA -0.124 44.972 45.100 -0.007 0.000 0.671 242 G HN 0.068 nan 8.290 nan 0.000 0.521 243 V N 1.685 121.563 119.914 -0.061 0.000 2.508 243 V HA 0.306 4.417 4.120 -0.015 0.000 0.281 243 V C 0.391 176.339 176.094 -0.244 0.000 1.041 243 V CA -0.625 61.646 62.300 -0.047 0.000 1.016 243 V CB 1.238 33.121 31.823 0.100 0.000 0.984 243 V HN 0.282 nan 8.190 nan 0.000 0.478 244 D N 4.342 124.696 120.400 -0.076 0.000 2.345 244 D HA 0.321 4.952 4.640 -0.015 0.000 0.247 244 D C -0.424 175.971 176.300 0.159 0.000 1.108 244 D CA 0.375 54.341 54.000 -0.057 0.000 0.894 244 D CB 0.927 41.742 40.800 0.024 0.000 1.203 244 D HN 0.402 nan 8.370 nan 0.000 0.430 245 F N 1.146 121.172 119.950 0.126 0.000 2.427 245 F HA 0.307 4.825 4.527 -0.015 0.000 0.348 245 F C 0.067 175.939 175.800 0.120 0.000 1.125 245 F CA -1.063 57.045 58.000 0.181 0.000 0.989 245 F CB 1.561 40.769 39.000 0.346 0.000 1.165 245 F HN -0.143 nan 8.300 nan 0.000 0.442 246 V N 4.500 124.488 119.914 0.124 0.000 2.459 246 V HA 0.374 4.485 4.120 -0.015 0.000 0.295 246 V C -0.629 175.374 176.094 -0.152 0.000 1.029 246 V CA -0.752 61.539 62.300 -0.016 0.000 0.874 246 V CB 1.681 33.387 31.823 -0.195 0.000 0.985 246 V HN 0.434 nan 8.190 nan 0.000 0.438 247 F N 4.852 124.814 119.950 0.019 0.000 2.467 247 F HA 0.625 5.143 4.527 -0.015 0.000 0.336 247 F C 0.124 175.957 175.800 0.055 0.000 1.123 247 F CA -0.698 57.361 58.000 0.098 0.000 0.964 247 F CB 1.558 40.620 39.000 0.104 0.000 1.136 247 F HN 0.228 nan 8.300 nan 0.000 0.447 248 I N 3.686 124.324 120.570 0.114 0.000 2.405 248 I HA 0.339 4.500 4.170 -0.015 0.000 0.280 248 I C -1.145 175.080 176.117 0.181 0.000 1.027 248 I CA -0.258 61.030 61.300 -0.020 0.000 1.161 248 I CB 1.180 38.817 38.000 -0.606 0.000 1.300 248 I HN 0.460 nan 8.210 nan 0.000 0.463 249 D N 7.929 128.520 120.400 0.319 0.000 2.878 249 D HA 0.244 4.875 4.640 -0.015 0.000 0.211 249 D C -2.364 174.185 176.300 0.415 0.000 1.271 249 D CA -1.605 52.608 54.000 0.355 0.000 0.845 249 D CB 3.245 44.258 40.800 0.355 0.000 1.679 249 D HN 0.003 nan 8.370 nan 0.000 0.536 250 P HA -0.115 nan 4.420 nan 0.000 0.216 250 P C -0.061 177.510 177.300 0.452 0.000 1.150 250 P CA 1.191 64.448 63.100 0.261 0.000 0.843 250 P CB 0.005 31.813 31.700 0.180 0.000 0.787 251 H N -0.994 118.256 119.070 0.299 0.000 2.458 251 H HA 0.341 4.889 4.556 -0.014 0.000 0.330 251 H C -0.205 175.119 175.328 -0.008 0.000 1.111 251 H CA -1.121 55.006 56.048 0.132 0.000 1.245 251 H CB 0.689 30.393 29.762 -0.097 0.000 1.456 251 H HN -0.158 nan 8.280 nan 0.000 0.488 252 M N 6.195 125.364 119.600 -0.719 0.000 3.070 252 M HA -0.016 4.456 4.480 -0.015 0.000 0.275 252 M C -0.349 175.123 176.300 -1.380 0.000 1.510 252 M CA -0.390 53.983 55.300 -1.546 0.000 1.608 252 M CB -0.872 30.477 32.600 -2.084 0.000 1.266 252 M HN 0.669 nan 8.290 nan 0.000 0.514 253 N N 1.581 119.656 118.700 -1.042 0.000 2.267 253 N HA -0.120 4.612 4.740 -0.015 0.000 0.226 253 N C 0.610 175.642 175.510 -0.798 0.000 1.314 253 N CA 0.384 52.894 53.050 -0.901 0.000 0.887 253 N CB 0.294 38.565 38.487 -0.359 0.000 1.120 253 N HN 0.440 nan 8.380 nan 0.000 0.440 254 H N -0.859 118.003 119.070 -0.347 0.000 2.457 254 H HA -0.077 4.471 4.556 -0.015 0.000 0.297 254 H C 1.201 176.333 175.328 -0.327 0.000 1.092 254 H CA 1.909 57.788 56.048 -0.283 0.000 1.309 254 H CB -0.453 29.213 29.762 -0.159 0.000 1.382 254 H HN 0.650 nan 8.280 nan 0.000 0.535 255 T N 0.652 115.037 114.554 -0.281 0.000 2.812 255 T HA 0.017 4.358 4.350 -0.015 0.000 0.264 255 T C 2.383 176.604 174.700 -0.799 0.000 1.042 255 T CA 0.963 62.838 62.100 -0.376 0.000 1.140 255 T CB -0.256 68.459 68.868 -0.256 0.000 0.870 255 T HN 0.435 nan 8.240 nan 0.000 0.445 256 A N 2.073 124.172 122.820 -1.202 0.000 1.933 256 A HA -0.120 4.192 4.320 -0.015 0.000 0.218 256 A C 2.331 179.400 177.584 -0.859 0.000 1.175 256 A CA 1.278 52.340 52.037 -1.624 0.000 0.628 256 A CB -0.484 17.730 19.000 -1.310 0.000 0.814 256 A HN 0.411 nan 8.150 nan 0.000 0.444 257 R N -1.377 118.733 120.500 -0.650 0.000 2.152 257 R HA -0.065 4.266 4.340 -0.015 0.000 0.232 257 R C 1.902 178.023 176.300 -0.298 0.000 1.117 257 R CA 1.326 57.165 56.100 -0.436 0.000 0.981 257 R CB -0.332 29.757 30.300 -0.351 0.000 0.870 257 R HN 0.507 nan 8.270 nan 0.000 0.451 258 L N -0.271 120.773 121.223 -0.297 0.000 2.221 258 L HA 0.006 4.337 4.340 -0.015 0.000 0.202 258 L C 1.396 178.188 176.870 -0.131 0.000 1.074 258 L CA 0.998 55.728 54.840 -0.184 0.000 0.795 258 L CB 0.762 42.729 42.059 -0.154 0.000 0.960 258 L HN 0.010 nan 8.230 nan 0.000 0.458 259 V N -3.447 116.375 119.914 -0.153 0.000 3.199 259 V HA 0.627 4.738 4.120 -0.015 0.000 0.331 259 V C 0.615 176.815 176.094 0.176 0.000 1.446 259 V CA -0.225 62.111 62.300 0.060 0.000 1.120 259 V CB -0.679 31.312 31.823 0.281 0.000 1.051 259 V HN 0.197 nan 8.190 nan 0.000 0.495 260 A N 0.493 123.261 122.820 -0.086 0.000 2.477 260 A HA 0.455 4.767 4.320 -0.015 0.000 0.246 260 A C 0.850 178.534 177.584 0.166 0.000 1.078 260 A CA 0.428 52.528 52.037 0.104 0.000 0.770 260 A CB 0.185 19.057 19.000 -0.212 0.000 1.011 260 A HN 0.420 nan 8.150 nan 0.000 0.494 261 D N -0.030 120.525 120.400 0.258 0.000 2.355 261 D HA 0.147 4.778 4.640 -0.015 0.000 0.206 261 D C 0.226 176.610 176.300 0.141 0.000 1.010 261 D CA 1.081 55.168 54.000 0.145 0.000 0.875 261 D CB 0.429 41.297 40.800 0.113 0.000 0.966 261 D HN 0.490 nan 8.370 nan 0.000 0.512 262 K N -0.490 120.023 120.400 0.188 0.000 2.578 262 K HA 0.307 4.619 4.320 -0.015 0.000 0.269 262 K C -2.407 174.333 176.600 0.234 0.000 0.941 262 K CA -0.737 55.647 56.287 0.161 0.000 0.847 262 K CB 1.498 34.033 32.500 0.058 0.000 1.397 262 K HN -0.108 nan 8.250 nan 0.000 0.422 263 W N 6.005 127.329 121.300 0.039 0.000 2.839 263 W HA 0.651 5.302 4.660 -0.015 0.000 0.334 263 W C -1.927 174.736 176.519 0.239 0.000 1.064 263 W CA -0.935 56.447 57.345 0.063 0.000 1.236 263 W CB 0.968 30.444 29.460 0.027 0.000 1.405 263 W HN 0.299 nan 8.180 nan 0.000 0.478 264 F N 4.124 123.846 119.950 -0.380 0.000 2.443 264 F HA 0.460 4.979 4.527 -0.015 0.000 0.335 264 F C 0.439 175.757 175.800 -0.802 0.000 1.104 264 F CA -1.747 55.928 58.000 -0.541 0.000 1.013 264 F CB 1.948 40.776 39.000 -0.287 0.000 1.136 264 F HN 0.291 nan 8.300 nan 0.000 0.470 265 S N 5.569 120.901 115.700 -0.614 0.000 2.150 265 S HA 0.400 4.861 4.470 -0.015 0.000 0.171 265 S C -2.771 171.716 174.600 -0.188 0.000 1.620 265 S CA -1.487 56.453 58.200 -0.432 0.000 1.190 265 S CB -0.036 62.775 63.200 -0.649 0.000 1.102 265 S HN 0.269 nan 8.310 nan 0.000 0.464 266 P HA 0.181 nan 4.420 nan 0.000 0.271 266 P C -0.503 176.788 177.300 -0.015 0.000 1.218 266 P CA -0.367 62.711 63.100 -0.036 0.000 0.780 266 P CB 0.657 32.395 31.700 0.063 0.000 0.901 267 K N 2.131 122.504 120.400 -0.044 0.000 2.380 267 K HA 0.102 4.413 4.320 -0.015 0.000 0.267 267 K C 0.872 177.445 176.600 -0.044 0.000 0.990 267 K CA -0.307 55.953 56.287 -0.046 0.000 0.946 267 K CB -0.052 32.406 32.500 -0.070 0.000 0.937 267 K HN 0.506 nan 8.250 nan 0.000 0.491 268 I N -1.264 119.271 120.570 -0.060 0.000 2.845 268 I HA 0.023 4.184 4.170 -0.015 0.000 0.296 268 I C 0.964 176.945 176.117 -0.227 0.000 1.216 268 I CA 0.441 61.675 61.300 -0.111 0.000 1.438 268 I CB -0.235 37.706 38.000 -0.098 0.000 1.342 268 I HN 0.839 nan 8.210 nan 0.000 0.577 269 G N 3.522 112.007 108.800 -0.526 0.000 2.225 269 G HA2 -0.291 3.661 3.960 -0.015 0.000 0.267 269 G HA3 -0.291 3.661 3.960 -0.015 0.000 0.267 269 G C 0.507 175.190 174.900 -0.361 0.000 1.024 269 G CA 0.584 45.058 45.100 -1.044 0.000 0.784 269 G HN 1.375 nan 8.290 nan 0.000 0.507 270 T N -4.007 110.514 114.554 -0.055 0.000 3.091 270 T HA 0.278 4.619 4.350 -0.015 0.000 0.277 270 T C 1.236 176.199 174.700 0.439 0.000 0.996 270 T CA 0.797 63.036 62.100 0.231 0.000 0.897 270 T CB 0.366 69.276 68.868 0.070 0.000 1.109 270 T HN 0.175 nan 8.240 nan 0.000 0.534 271 D N 2.565 123.341 120.400 0.627 0.000 2.123 271 D HA -0.189 4.443 4.640 -0.015 0.000 0.196 271 D C 1.905 178.738 176.300 0.888 0.000 0.992 271 D CA 1.761 56.254 54.000 0.821 0.000 0.833 271 D CB -0.187 41.138 40.800 0.875 0.000 0.954 271 D HN 0.715 nan 8.370 nan 0.000 0.455 272 H N 0.462 119.934 119.070 0.670 0.000 2.561 272 H HA 0.191 4.738 4.556 -0.015 0.000 0.278 272 H C 1.702 177.505 175.328 0.792 0.000 1.014 272 H CA 0.882 57.301 56.048 0.618 0.000 1.211 272 H CB -0.524 29.614 29.762 0.628 0.000 1.365 272 H HN 0.061 nan 8.280 nan 0.000 0.594 273 A N 1.886 124.983 122.820 0.461 0.000 1.930 273 A HA 0.074 4.385 4.320 -0.015 0.000 0.215 273 A C 2.657 180.425 177.584 0.307 0.000 1.176 273 A CA 0.713 52.845 52.037 0.158 0.000 0.632 273 A CB -0.506 18.255 19.000 -0.400 0.000 0.819 273 A HN 0.339 nan 8.150 nan 0.000 0.445 274 L N 0.441 121.880 121.223 0.360 0.000 2.072 274 L HA -0.132 4.199 4.340 -0.015 0.000 0.205 274 L C 2.982 180.119 176.870 0.445 0.000 1.079 274 L CA 1.667 56.728 54.840 0.368 0.000 0.752 274 L CB -0.983 41.335 42.059 0.432 0.000 0.906 274 L HN 0.585 nan 8.230 nan 0.000 0.436 275 S N 0.029 116.048 115.700 0.532 0.000 2.382 275 S HA -0.176 4.285 4.470 -0.015 0.000 0.228 275 S C 1.924 176.591 174.600 0.112 0.000 1.027 275 S CA 1.041 59.403 58.200 0.270 0.000 0.991 275 S CB -0.876 62.338 63.200 0.023 0.000 0.823 275 S HN 0.310 nan 8.310 nan 0.000 0.469 276 F N 2.178 122.293 119.950 0.275 0.000 2.186 276 F HA 0.157 4.675 4.527 -0.015 0.000 0.299 276 F C 2.855 178.676 175.800 0.035 0.000 1.090 276 F CA 0.714 58.798 58.000 0.141 0.000 1.307 276 F CB -0.434 38.624 39.000 0.096 0.000 1.019 276 F HN 0.323 nan 8.300 nan 0.000 0.489 277 A N 0.036 123.028 122.820 0.286 0.000 2.014 277 A HA -0.081 4.230 4.320 -0.015 0.000 0.218 277 A C 2.121 179.730 177.584 0.042 0.000 1.163 277 A CA 1.147 53.277 52.037 0.155 0.000 0.652 277 A CB -0.846 18.253 19.000 0.164 0.000 0.808 277 A HN 0.411 nan 8.150 nan 0.000 0.449 278 I N -0.527 119.991 120.570 -0.087 0.000 2.286 278 I HA -0.198 3.964 4.170 -0.015 0.000 0.245 278 I C 2.953 178.585 176.117 -0.808 0.000 1.104 278 I CA 0.929 61.947 61.300 -0.471 0.000 1.397 278 I CB -0.329 37.331 38.000 -0.566 0.000 1.072 278 I HN 0.339 nan 8.210 nan 0.000 0.417 279 A N 0.307 122.851 122.820 -0.461 0.000 1.902 279 A HA -0.289 4.022 4.320 -0.015 0.000 0.217 279 A C 2.298 179.842 177.584 -0.068 0.000 1.181 279 A CA 1.507 53.423 52.037 -0.201 0.000 0.623 279 A CB -1.082 18.012 19.000 0.157 0.000 0.818 279 A HN 0.516 nan 8.150 nan 0.000 0.443 280 Y N 1.323 121.527 120.300 -0.160 0.000 2.128 280 Y HA -0.236 4.305 4.550 -0.014 0.000 0.284 280 Y C 2.661 178.519 175.900 -0.070 0.000 1.154 280 Y CA 2.467 60.483 58.100 -0.141 0.000 1.149 280 Y CB -0.697 37.669 38.460 -0.157 0.000 0.976 280 Y HN 0.318 nan 8.280 nan 0.000 0.505 281 T N -0.100 114.483 114.554 0.048 0.000 2.684 281 T HA -0.229 4.112 4.350 -0.015 0.000 0.267 281 T C 1.432 176.217 174.700 0.141 0.000 1.036 281 T CA 1.779 63.911 62.100 0.054 0.000 1.148 281 T CB -0.557 68.337 68.868 0.043 0.000 0.863 281 T HN 0.485 nan 8.240 nan 0.000 0.436 282 W N 1.349 122.658 121.300 0.016 0.000 2.363 282 W HA 0.123 4.774 4.660 -0.014 0.000 0.296 282 W C 2.088 178.644 176.519 0.063 0.000 1.212 282 W CA 0.038 57.413 57.345 0.050 0.000 1.260 282 W CB -1.439 28.030 29.460 0.015 0.000 1.131 282 W HN 0.290 nan 8.180 nan 0.000 0.530 283 L N 0.174 121.482 121.223 0.141 0.000 2.027 283 L HA -0.192 4.140 4.340 -0.015 0.000 0.206 283 L C 2.596 179.474 176.870 0.013 0.000 1.074 283 L CA 1.160 56.035 54.840 0.059 0.000 0.745 283 L CB -0.847 41.140 42.059 -0.119 0.000 0.898 283 L HN -0.225 nan 8.230 nan 0.000 0.433 284 K N 0.397 120.707 120.400 -0.150 0.000 2.147 284 K HA -0.130 4.181 4.320 -0.015 0.000 0.205 284 K C 1.497 178.090 176.600 -0.012 0.000 1.049 284 K CA 1.292 57.481 56.287 -0.163 0.000 0.936 284 K CB -0.055 32.259 32.500 -0.310 0.000 0.722 284 K HN 0.444 nan 8.250 nan 0.000 0.446 285 E N 0.185 120.429 120.200 0.073 0.000 2.501 285 E HA 0.008 4.349 4.350 -0.015 0.000 0.201 285 E C -0.874 175.801 176.600 0.125 0.000 1.016 285 E CA -0.130 56.333 56.400 0.104 0.000 0.920 285 E CB 0.332 30.114 29.700 0.137 0.000 1.023 285 E HN 0.174 nan 8.360 nan 0.000 0.474 286 D N 0.632 121.137 120.400 0.176 0.000 2.751 286 D HA -0.161 4.470 4.640 -0.015 0.000 0.233 286 D C -0.320 176.044 176.300 0.107 0.000 1.149 286 D CA 1.215 55.311 54.000 0.160 0.000 0.682 286 D CB -1.330 39.498 40.800 0.046 0.000 1.068 286 D HN 0.202 nan 8.370 nan 0.000 0.429 287 S N -0.329 115.498 115.700 0.212 0.000 2.979 287 S HA 0.470 4.931 4.470 -0.015 0.000 0.210 287 S C -0.163 174.395 174.600 -0.070 0.000 1.364 287 S CA -0.862 57.369 58.200 0.052 0.000 1.208 287 S CB -0.295 62.946 63.200 0.069 0.000 1.167 287 S HN 0.458 nan 8.310 nan 0.000 0.519 288 Y N -2.344 117.831 120.300 -0.209 0.000 2.689 288 Y HA 0.658 5.199 4.550 -0.014 0.000 0.333 288 Y C -1.064 174.725 175.900 -0.186 0.000 1.190 288 Y CA -1.642 56.278 58.100 -0.300 0.000 1.063 288 Y CB 0.253 38.599 38.460 -0.190 0.000 1.294 288 Y HN 0.078 nan 8.280 nan 0.000 0.466 289 D N 1.726 122.030 120.400 -0.160 0.000 2.470 289 D HA 0.161 4.792 4.640 -0.015 0.000 0.226 289 D C 0.341 176.520 176.300 -0.202 0.000 1.196 289 D CA 0.212 54.100 54.000 -0.187 0.000 0.979 289 D CB 0.587 41.303 40.800 -0.140 0.000 1.059 289 D HN 0.705 nan 8.370 nan 0.000 0.515 290 K N 1.703 121.845 120.400 -0.430 0.000 2.097 290 K HA -0.157 4.154 4.320 -0.015 0.000 0.205 290 K C 1.436 177.949 176.600 -0.145 0.000 1.050 290 K CA 0.999 57.064 56.287 -0.369 0.000 0.938 290 K CB 0.371 32.621 32.500 -0.416 0.000 0.718 290 K HN 0.226 nan 8.250 nan 0.000 0.442 291 E N 0.278 120.414 120.200 -0.107 0.000 2.051 291 E HA -0.199 4.143 4.350 -0.015 0.000 0.192 291 E C 1.740 178.318 176.600 -0.038 0.000 0.991 291 E CA 1.196 57.558 56.400 -0.064 0.000 0.799 291 E CB -0.390 29.277 29.700 -0.055 0.000 0.748 291 E HN 0.328 nan 8.360 nan 0.000 0.449 292 Y N 0.663 120.881 120.300 -0.136 0.000 2.128 292 Y HA -0.274 4.267 4.550 -0.015 0.000 0.284 292 Y C 2.111 177.934 175.900 -0.129 0.000 1.154 292 Y CA 1.466 59.487 58.100 -0.133 0.000 1.149 292 Y CB -0.162 38.232 38.460 -0.110 0.000 0.976 292 Y HN -0.116 nan 8.280 nan 0.000 0.505 293 V N 0.252 120.238 119.914 0.120 0.000 2.343 293 V HA -0.341 3.771 4.120 -0.015 0.000 0.247 293 V C 2.606 178.627 176.094 -0.122 0.000 1.051 293 V CA 1.779 64.037 62.300 -0.069 0.000 1.036 293 V CB -1.520 30.095 31.823 -0.347 0.000 0.654 293 V HN 0.579 nan 8.190 nan 0.000 0.451 294 A N -0.275 122.492 122.820 -0.089 0.000 1.972 294 A HA -0.035 4.277 4.320 -0.015 0.000 0.219 294 A C 2.324 179.875 177.584 -0.055 0.000 1.169 294 A CA 2.025 54.034 52.037 -0.047 0.000 0.635 294 A CB -0.509 18.470 19.000 -0.034 0.000 0.810 294 A HN 0.570 nan 8.150 nan 0.000 0.446 295 A N -0.582 122.166 122.820 -0.120 0.000 1.943 295 A HA 0.029 4.340 4.320 -0.015 0.000 0.213 295 A C 1.498 178.964 177.584 -0.197 0.000 1.181 295 A CA 1.086 53.025 52.037 -0.163 0.000 0.653 295 A CB -0.102 18.756 19.000 -0.236 0.000 0.833 295 A HN 0.481 nan 8.150 nan 0.000 0.451 296 N N -0.322 118.218 118.700 -0.267 0.000 2.204 296 N HA 0.352 5.084 4.740 -0.015 0.000 0.219 296 N C -0.177 175.417 175.510 0.140 0.000 1.151 296 N CA 0.669 53.602 53.050 -0.195 0.000 0.867 296 N CB 0.878 38.948 38.487 -0.695 0.000 1.043 296 N HN 0.402 nan 8.380 nan 0.000 0.516 297 A N 0.255 123.162 122.820 0.146 0.000 2.365 297 A HA 0.552 4.863 4.320 -0.015 0.000 0.318 297 A C -1.196 176.583 177.584 0.325 0.000 1.091 297 A CA -0.475 51.746 52.037 0.306 0.000 0.763 297 A CB 1.244 20.367 19.000 0.204 0.000 1.248 297 A HN 0.335 nan 8.150 nan 0.000 0.442 298 H N 0.037 119.300 119.070 0.321 0.000 2.538 298 H HA 0.519 5.066 4.556 -0.015 0.000 0.353 298 H C 0.867 176.382 175.328 0.312 0.000 1.109 298 H CA 0.586 56.788 56.048 0.256 0.000 1.192 298 H CB 1.468 31.354 29.762 0.206 0.000 1.555 298 H HN 1.637 nan 8.280 nan 0.000 0.518 299 G N 3.563 112.142 108.800 -0.368 0.000 2.155 299 G HA2 -0.385 3.566 3.960 -0.015 0.000 0.257 299 G HA3 -0.385 3.566 3.960 -0.015 0.000 0.257 299 G C 0.805 175.739 174.900 0.056 0.000 0.983 299 G CA 0.585 45.564 45.100 -0.201 0.000 0.676 299 G HN 0.623 nan 8.290 nan 0.000 0.528 300 F N 1.238 121.131 119.950 -0.094 0.000 2.171 300 F HA 0.056 4.574 4.527 -0.015 0.000 0.300 300 F C 2.384 178.185 175.800 0.002 0.000 1.090 300 F CA 2.383 60.260 58.000 -0.206 0.000 1.293 300 F CB 0.037 38.863 39.000 -0.291 0.000 1.013 300 F HN 0.294 nan 8.300 nan 0.000 0.486 301 E N 0.511 120.760 120.200 0.081 0.000 2.038 301 E HA -0.226 4.115 4.350 -0.015 0.000 0.195 301 E C 1.996 178.574 176.600 -0.036 0.000 1.000 301 E CA 1.948 58.366 56.400 0.030 0.000 0.803 301 E CB -0.454 29.286 29.700 0.067 0.000 0.750 301 E HN 0.444 nan 8.360 nan 0.000 0.448 302 E N -0.412 119.791 120.200 0.005 0.000 2.077 302 E HA -0.171 4.170 4.350 -0.015 0.000 0.193 302 E C 1.672 178.298 176.600 0.044 0.000 0.989 302 E CA 1.072 57.486 56.400 0.023 0.000 0.800 302 E CB -0.381 29.347 29.700 0.048 0.000 0.746 302 E HN 0.359 nan 8.360 nan 0.000 0.452 303 W N 1.392 122.601 121.300 -0.152 0.000 2.358 303 W HA -0.183 4.468 4.660 -0.015 0.000 0.303 303 W C 2.340 178.740 176.519 -0.197 0.000 1.208 303 W CA 2.174 59.447 57.345 -0.120 0.000 1.274 303 W CB -0.456 28.907 29.460 -0.161 0.000 1.138 303 W HN 0.076 nan 8.180 nan 0.000 0.515 304 A N 0.180 122.793 122.820 -0.346 0.000 1.883 304 A HA -0.259 4.052 4.320 -0.015 0.000 0.217 304 A C 1.757 179.145 177.584 -0.327 0.000 1.186 304 A CA 2.208 53.967 52.037 -0.464 0.000 0.624 304 A CB -1.124 17.631 19.000 -0.408 0.000 0.822 304 A HN 0.307 nan 8.150 nan 0.000 0.444 305 D N -1.902 118.379 120.400 -0.199 0.000 2.178 305 D HA -0.153 4.479 4.640 -0.015 0.000 0.201 305 D C 1.598 177.782 176.300 -0.194 0.000 0.980 305 D CA 1.483 55.390 54.000 -0.154 0.000 0.842 305 D CB -0.340 40.411 40.800 -0.081 0.000 0.948 305 D HN 0.664 nan 8.370 nan 0.000 0.472 306 Y N 1.357 121.461 120.300 -0.328 0.000 2.220 306 Y HA -0.156 4.385 4.550 -0.015 0.000 0.291 306 Y C 2.131 177.724 175.900 -0.511 0.000 1.129 306 Y CA 0.933 58.804 58.100 -0.382 0.000 1.161 306 Y CB -0.268 37.963 38.460 -0.382 0.000 0.997 306 Y HN -0.218 nan 8.280 nan 0.000 0.522 307 V N 0.712 120.205 119.914 -0.701 0.000 2.490 307 V HA -0.296 3.815 4.120 -0.015 0.000 0.250 307 V C 2.278 178.113 176.094 -0.432 0.000 1.061 307 V CA 1.849 63.728 62.300 -0.703 0.000 1.064 307 V CB -0.729 30.701 31.823 -0.656 0.000 0.670 307 V HN 0.428 nan 8.190 nan 0.000 0.461 308 L N 0.275 121.305 121.223 -0.323 0.000 2.552 308 L HA 0.200 4.532 4.340 -0.015 0.000 0.227 308 L C 1.836 178.589 176.870 -0.195 0.000 1.146 308 L CA 0.950 55.706 54.840 -0.140 0.000 0.858 308 L CB -0.499 41.459 42.059 -0.169 0.000 0.969 308 L HN 0.572 nan 8.230 nan 0.000 0.451 309 G N -0.104 108.460 108.800 -0.395 0.000 2.157 309 G HA2 -0.296 3.655 3.960 -0.015 0.000 0.248 309 G HA3 -0.296 3.655 3.960 -0.015 0.000 0.248 309 G C 0.961 175.701 174.900 -0.265 0.000 0.979 309 G CA 0.383 45.242 45.100 -0.403 0.000 0.650 309 G HN 0.357 nan 8.290 nan 0.000 0.529 310 K N -0.020 120.255 120.400 -0.209 0.000 2.283 310 K HA -0.007 4.304 4.320 -0.015 0.000 0.202 310 K C 2.674 179.212 176.600 -0.102 0.000 1.048 310 K CA 1.764 57.972 56.287 -0.131 0.000 0.948 310 K CB -0.102 32.337 32.500 -0.102 0.000 0.742 310 K HN 0.632 nan 8.250 nan 0.000 0.458 311 T N -0.984 113.505 114.554 -0.108 0.000 3.042 311 T HA -0.048 4.293 4.350 -0.015 0.000 0.245 311 T C 1.347 176.022 174.700 -0.042 0.000 1.029 311 T CA 0.701 62.780 62.100 -0.036 0.000 1.120 311 T CB 0.047 68.949 68.868 0.058 0.000 0.917 311 T HN 0.133 nan 8.240 nan 0.000 0.467 312 D N 0.649 120.986 120.400 -0.104 0.000 2.395 312 D HA 0.259 4.891 4.640 -0.015 0.000 0.213 312 D C 1.534 177.746 176.300 -0.146 0.000 1.110 312 D CA 0.335 54.276 54.000 -0.097 0.000 0.835 312 D CB -0.524 40.229 40.800 -0.077 0.000 0.965 312 D HN 0.635 nan 8.370 nan 0.000 0.505 313 G N -0.000 108.698 108.800 -0.170 0.000 2.179 313 G HA2 -0.241 3.710 3.960 -0.015 0.000 0.257 313 G HA3 -0.241 3.710 3.960 -0.015 0.000 0.257 313 G C 0.084 174.855 174.900 -0.215 0.000 1.010 313 G CA 0.618 45.622 45.100 -0.160 0.000 0.736 313 G HN 0.440 nan 8.290 nan 0.000 0.513 314 T N 1.516 115.868 114.554 -0.337 0.000 3.068 314 T HA 0.483 4.824 4.350 -0.015 0.000 0.364 314 T C -2.698 171.595 174.700 -0.677 0.000 1.161 314 T CA -0.922 60.904 62.100 -0.457 0.000 1.155 314 T CB 2.559 71.144 68.868 -0.472 0.000 1.060 314 T HN 0.040 nan 8.240 nan 0.000 0.513 315 P HA 0.128 nan 4.420 nan 0.000 0.267 315 P C -0.003 176.679 177.300 -1.030 0.000 1.205 315 P CA -0.493 62.234 63.100 -0.622 0.000 0.765 315 P CB 0.504 31.981 31.700 -0.372 0.000 0.828 316 K N 2.445 122.144 120.400 -1.169 0.000 2.737 316 K HA 0.107 4.418 4.320 -0.015 0.000 0.251 316 K C 0.621 176.647 176.600 -0.956 0.000 1.280 316 K CA 0.148 55.667 56.287 -1.279 0.000 1.219 316 K CB -1.301 30.599 32.500 -1.000 0.000 1.587 316 K HN 0.483 nan 8.250 nan 0.000 0.279 317 T N -3.289 110.716 114.554 -0.915 0.000 2.766 317 T HA 0.030 4.371 4.350 -0.015 0.000 0.295 317 T C 1.639 176.272 174.700 -0.111 0.000 1.024 317 T CA -0.576 61.130 62.100 -0.656 0.000 1.018 317 T CB 0.867 69.487 68.868 -0.412 0.000 1.002 317 T HN 0.388 nan 8.240 nan 0.000 0.532 318 C N 0.938 120.211 119.300 -0.045 0.000 2.435 318 C HA 0.017 4.469 4.460 -0.015 0.000 0.279 318 C C 2.785 177.756 174.990 -0.031 0.000 1.321 318 C CA 0.526 59.544 59.018 -0.000 0.000 1.752 318 C CB -1.457 26.289 27.740 0.010 0.000 1.959 318 C HN 0.983 nan 8.230 nan 0.000 0.500 319 E N -0.238 119.944 120.200 -0.030 0.000 2.077 319 E HA -0.204 4.137 4.350 -0.015 0.000 0.193 319 E C 1.647 178.222 176.600 -0.043 0.000 0.989 319 E CA 1.208 57.583 56.400 -0.043 0.000 0.800 319 E CB -0.381 29.300 29.700 -0.032 0.000 0.746 319 E HN 0.850 nan 8.360 nan 0.000 0.452 320 W N 1.287 122.458 121.300 -0.215 0.000 2.358 320 W HA -0.153 4.498 4.660 -0.014 0.000 0.303 320 W C 2.177 178.560 176.519 -0.226 0.000 1.208 320 W CA 2.155 59.358 57.345 -0.236 0.000 1.274 320 W CB -0.370 28.897 29.460 -0.322 0.000 1.138 320 W HN 0.043 nan 8.180 nan 0.000 0.515 321 A N 0.047 122.698 122.820 -0.282 0.000 1.969 321 A HA -0.210 4.102 4.320 -0.015 0.000 0.218 321 A C 2.004 179.345 177.584 -0.405 0.000 1.169 321 A CA 1.797 53.523 52.037 -0.519 0.000 0.635 321 A CB -0.960 17.963 19.000 -0.127 0.000 0.810 321 A HN 0.563 nan 8.150 nan 0.000 0.445 322 E N -0.237 119.798 120.200 -0.275 0.000 2.072 322 E HA -0.222 4.119 4.350 -0.015 0.000 0.191 322 E C 1.966 178.414 176.600 -0.255 0.000 0.985 322 E CA 1.171 57.429 56.400 -0.237 0.000 0.801 322 E CB -0.160 29.434 29.700 -0.176 0.000 0.750 322 E HN 0.739 nan 8.360 nan 0.000 0.452 323 E N -0.133 119.898 120.200 -0.282 0.000 2.153 323 E HA -0.204 4.137 4.350 -0.015 0.000 0.194 323 E C 1.822 178.236 176.600 -0.310 0.000 0.988 323 E CA 0.974 57.218 56.400 -0.260 0.000 0.811 323 E CB 0.217 29.775 29.700 -0.237 0.000 0.746 323 E HN 0.242 nan 8.360 nan 0.000 0.466 324 E N -0.116 119.810 120.200 -0.456 0.000 2.042 324 E HA -0.091 4.250 4.350 -0.015 0.000 0.189 324 E C 2.245 178.694 176.600 -0.252 0.000 0.974 324 E CA 1.387 57.544 56.400 -0.404 0.000 0.806 324 E CB -0.093 29.209 29.700 -0.663 0.000 0.769 324 E HN 0.265 nan 8.360 nan 0.000 0.451 325 S N -1.246 114.303 115.700 -0.251 0.000 2.470 325 S HA 0.187 4.649 4.470 -0.015 0.000 0.222 325 S C 1.703 176.205 174.600 -0.163 0.000 1.024 325 S CA 0.926 59.030 58.200 -0.161 0.000 0.931 325 S CB 0.626 63.748 63.200 -0.131 0.000 0.791 325 S HN 0.325 nan 8.310 nan 0.000 0.513 326 G N 0.473 109.159 108.800 -0.189 0.000 2.195 326 G HA2 -0.225 3.726 3.960 -0.015 0.000 0.246 326 G HA3 -0.225 3.726 3.960 -0.015 0.000 0.246 326 G C 0.047 174.821 174.900 -0.210 0.000 0.984 326 G CA 0.021 45.015 45.100 -0.176 0.000 0.633 326 G HN 0.715 nan 8.290 nan 0.000 0.525 327 V N 2.388 122.148 119.914 -0.257 0.000 2.498 327 V HA 0.420 4.531 4.120 -0.015 0.000 0.279 327 V C -1.541 174.355 176.094 -0.331 0.000 1.048 327 V CA -1.423 60.660 62.300 -0.363 0.000 0.967 327 V CB 1.365 32.891 31.823 -0.494 0.000 0.988 327 V HN 0.105 nan 8.190 nan 0.000 0.473 328 P HA 0.041 nan 4.420 nan 0.000 0.262 328 P C 0.560 177.734 177.300 -0.211 0.000 1.182 328 P CA 0.308 63.276 63.100 -0.220 0.000 0.761 328 P CB 0.689 32.284 31.700 -0.176 0.000 0.795 329 A N 3.887 126.623 122.820 -0.141 0.000 1.883 329 A HA -0.266 4.046 4.320 -0.015 0.000 0.217 329 A C 2.204 179.753 177.584 -0.058 0.000 1.186 329 A CA 2.139 54.118 52.037 -0.096 0.000 0.624 329 A CB -1.857 17.104 19.000 -0.064 0.000 0.822 329 A HN 0.755 nan 8.150 nan 0.000 0.444 330 C N -0.667 118.608 119.300 -0.042 0.000 2.413 330 C HA -0.092 4.359 4.460 -0.015 0.000 0.277 330 C C 2.256 177.258 174.990 0.020 0.000 1.265 330 C CA 1.117 60.135 59.018 0.001 0.000 1.752 330 C CB -1.587 26.156 27.740 0.006 0.000 1.998 330 C HN 0.658 nan 8.230 nan 0.000 0.489 331 E N 1.153 121.334 120.200 -0.031 0.000 2.107 331 E HA -0.038 4.303 4.350 -0.015 0.000 0.191 331 E C 2.158 178.808 176.600 0.083 0.000 0.982 331 E CA 1.246 57.663 56.400 0.029 0.000 0.809 331 E CB -0.194 29.435 29.700 -0.118 0.000 0.756 331 E HN 0.723 nan 8.360 nan 0.000 0.459 332 I N 0.950 121.466 120.570 -0.090 0.000 2.179 332 I HA -0.267 3.895 4.170 -0.015 0.000 0.242 332 I C 2.780 178.974 176.117 0.129 0.000 1.088 332 I CA 1.057 62.366 61.300 0.015 0.000 1.357 332 I CB -0.233 37.727 38.000 -0.066 0.000 1.051 332 I HN 0.022 nan 8.210 nan 0.000 0.409 333 R N 1.253 121.808 120.500 0.092 0.000 2.075 333 R HA -0.158 4.173 4.340 -0.015 0.000 0.232 333 R C 2.393 178.796 176.300 0.171 0.000 1.126 333 R CA 1.523 57.696 56.100 0.121 0.000 0.963 333 R CB -0.241 30.116 30.300 0.096 0.000 0.858 333 R HN 0.339 nan 8.270 nan 0.000 0.435 334 A N 1.168 124.090 122.820 0.170 0.000 1.908 334 A HA -0.180 4.131 4.320 -0.015 0.000 0.218 334 A C 2.021 179.756 177.584 0.251 0.000 1.181 334 A CA 1.330 53.482 52.037 0.192 0.000 0.627 334 A CB -0.597 18.507 19.000 0.174 0.000 0.818 334 A HN 0.397 nan 8.150 nan 0.000 0.445 335 L N -0.269 121.138 121.223 0.308 0.000 2.027 335 L HA -0.024 4.307 4.340 -0.015 0.000 0.206 335 L C 2.693 179.839 176.870 0.460 0.000 1.074 335 L CA 2.195 57.253 54.840 0.364 0.000 0.745 335 L CB -0.987 41.328 42.059 0.427 0.000 0.898 335 L HN 0.347 nan 8.230 nan 0.000 0.433 336 A N -0.165 122.887 122.820 0.387 0.000 1.873 336 A HA -0.281 4.030 4.320 -0.015 0.000 0.218 336 A C 2.434 180.404 177.584 0.645 0.000 1.193 336 A CA 2.230 54.512 52.037 0.408 0.000 0.629 336 A CB -0.653 18.394 19.000 0.079 0.000 0.826 336 A HN 0.527 nan 8.150 nan 0.000 0.447 337 R N -1.376 119.379 120.500 0.425 0.000 2.073 337 R HA -0.180 4.151 4.340 -0.015 0.000 0.234 337 R C 2.555 179.054 176.300 0.331 0.000 1.134 337 R CA 1.723 58.037 56.100 0.356 0.000 0.952 337 R CB -0.317 30.128 30.300 0.241 0.000 0.850 337 R HN 0.655 nan 8.270 nan 0.000 0.433 338 Q N 0.067 120.060 119.800 0.322 0.000 2.084 338 Q HA -0.188 4.143 4.340 -0.015 0.000 0.202 338 Q C 1.674 177.881 176.000 0.345 0.000 0.978 338 Q CA 1.446 57.412 55.803 0.270 0.000 0.844 338 Q CB -0.305 28.567 28.738 0.223 0.000 0.898 338 Q HN 0.405 nan 8.270 nan 0.000 0.426 339 W N 0.544 121.995 121.300 0.252 0.000 2.335 339 W HA -0.164 4.488 4.660 -0.015 0.000 0.311 339 W C 1.981 178.580 176.519 0.134 0.000 1.213 339 W CA 2.236 59.742 57.345 0.269 0.000 1.274 339 W CB -1.004 28.762 29.460 0.509 0.000 1.148 339 W HN 0.289 nan 8.180 nan 0.000 0.498 340 A N 1.083 124.139 122.820 0.394 0.000 1.902 340 A HA -0.243 4.068 4.320 -0.015 0.000 0.217 340 A C 2.052 179.642 177.584 0.009 0.000 1.181 340 A CA 2.596 54.599 52.037 -0.056 0.000 0.623 340 A CB -0.824 18.071 19.000 -0.175 0.000 0.818 340 A HN 0.501 nan 8.150 nan 0.000 0.443 341 K N -1.682 118.777 120.400 0.097 0.000 2.356 341 K HA 0.125 4.436 4.320 -0.015 0.000 0.195 341 K C 0.065 176.704 176.600 0.065 0.000 1.037 341 K CA 0.158 56.483 56.287 0.063 0.000 1.014 341 K CB 0.217 32.761 32.500 0.075 0.000 0.815 341 K HN 0.062 nan 8.250 nan 0.000 0.507 342 K N 1.633 122.091 120.400 0.097 0.000 2.166 342 K HA 0.237 4.548 4.320 -0.015 0.000 0.245 342 K C -0.704 175.928 176.600 0.054 0.000 0.967 342 K CA -0.911 55.423 56.287 0.077 0.000 0.863 342 K CB 1.042 33.595 32.500 0.089 0.000 1.107 342 K HN -0.036 nan 8.250 nan 0.000 0.436 343 N N 1.708 120.430 118.700 0.037 0.000 2.400 343 N HA 0.062 4.793 4.740 -0.015 0.000 0.267 343 N C -0.804 174.688 175.510 -0.030 0.000 1.208 343 N CA 0.439 53.480 53.050 -0.015 0.000 0.951 343 N CB 0.178 38.688 38.487 0.038 0.000 1.227 343 N HN 0.282 nan 8.380 nan 0.000 0.488 344 T N 2.664 117.158 114.554 -0.099 0.000 2.797 344 T HA 0.356 4.697 4.350 -0.015 0.000 0.279 344 T C -0.360 174.190 174.700 -0.249 0.000 0.991 344 T CA -0.359 61.641 62.100 -0.167 0.000 0.979 344 T CB 0.582 69.232 68.868 -0.363 0.000 0.943 344 T HN 0.190 nan 8.240 nan 0.000 0.444 345 Y N 1.934 122.179 120.300 -0.091 0.000 2.342 345 Y HA 0.538 5.080 4.550 -0.015 0.000 0.334 345 Y C -0.041 175.755 175.900 -0.175 0.000 1.067 345 Y CA -1.246 56.846 58.100 -0.013 0.000 1.128 345 Y CB 1.175 39.719 38.460 0.141 0.000 1.200 345 Y HN 0.405 nan 8.280 nan 0.000 0.464 346 L N 3.951 125.228 121.223 0.090 0.000 2.261 346 L HA 0.611 4.942 4.340 -0.015 0.000 0.289 346 L C 0.039 176.912 176.870 0.006 0.000 1.059 346 L CA -0.514 54.347 54.840 0.036 0.000 0.816 346 L CB 0.267 42.509 42.059 0.306 0.000 1.191 346 L HN 0.697 nan 8.230 nan 0.000 0.431 347 A N 5.591 128.297 122.820 -0.191 0.000 3.078 347 A HA 0.689 5.000 4.320 -0.015 0.000 0.279 347 A C 0.500 178.118 177.584 0.058 0.000 1.594 347 A CA -0.025 51.866 52.037 -0.244 0.000 1.301 347 A CB -0.757 17.786 19.000 -0.762 0.000 1.162 347 A HN 0.931 nan 8.150 nan 0.000 0.585 348 A N 1.565 124.483 122.820 0.163 0.000 2.347 348 A HA 0.633 4.945 4.320 -0.015 0.000 0.287 348 A C 1.033 178.844 177.584 0.377 0.000 1.199 348 A CA 0.503 52.760 52.037 0.366 0.000 0.851 348 A CB -0.595 18.547 19.000 0.238 0.000 1.118 348 A HN 2.532 nan 8.150 nan 0.000 0.525 349 G N 1.469 110.594 108.800 0.542 0.000 2.787 349 G HA2 0.176 4.127 3.960 -0.015 0.000 0.685 349 G HA3 0.176 4.127 3.960 -0.015 0.000 0.685 349 G C 0.856 175.874 174.900 0.197 0.000 1.437 349 G CA -0.106 45.234 45.100 0.399 0.000 0.872 349 G HN 1.732 nan 8.290 nan 0.000 0.566 350 G N -0.892 108.002 108.800 0.157 0.000 2.572 350 G HA2 0.281 4.232 3.960 -0.015 0.000 0.216 350 G HA3 0.281 4.232 3.960 -0.015 0.000 0.216 350 G C 1.691 176.581 174.900 -0.017 0.000 1.133 350 G CA 1.682 46.827 45.100 0.075 0.000 0.791 350 G HN 1.302 nan 8.290 nan 0.000 0.538 351 L N -0.198 120.990 121.223 -0.059 0.000 2.408 351 L HA 0.499 4.830 4.340 -0.015 0.000 0.215 351 L C 1.118 177.787 176.870 -0.335 0.000 1.081 351 L CA 1.443 56.122 54.840 -0.269 0.000 0.840 351 L CB 0.321 42.011 42.059 -0.615 0.000 1.002 351 L HN 0.307 nan 8.230 nan 0.000 0.468 352 G N -0.691 107.931 108.800 -0.296 0.000 2.740 352 G HA2 0.440 4.391 3.960 -0.015 0.000 0.267 352 G HA3 0.440 4.391 3.960 -0.015 0.000 0.267 352 G C 0.224 174.812 174.900 -0.520 0.000 0.971 352 G CA -0.336 44.585 45.100 -0.298 0.000 1.288 352 G HN 1.113 nan 8.290 nan 0.000 0.615 353 G N 0.133 108.608 108.800 -0.542 0.000 2.434 353 G HA2 0.459 4.410 3.960 -0.015 0.000 0.671 353 G HA3 0.459 4.410 3.960 -0.015 0.000 0.671 353 G C 0.353 175.019 174.900 -0.389 0.000 1.280 353 G CA 0.481 44.925 45.100 -1.094 0.000 0.975 353 G HN 2.042 nan 8.290 nan 0.000 0.510 354 W N -1.944 119.061 121.300 -0.491 0.000 2.871 354 W HA 0.325 4.976 4.660 -0.014 0.000 0.245 354 W C 1.311 178.077 176.519 0.412 0.000 0.596 354 W CA 2.208 59.547 57.345 -0.009 0.000 0.545 354 W CB -1.528 27.798 29.460 -0.223 0.000 2.089 354 W HN 3.059 nan 8.180 nan 0.000 0.386 355 G N -1.045 108.017 108.800 0.436 0.000 3.069 355 G HA2 0.471 4.422 3.960 -0.015 0.000 0.686 355 G HA3 0.471 4.422 3.960 -0.015 0.000 0.686 355 G C 0.436 175.362 174.900 0.043 0.000 1.161 355 G CA 0.541 45.807 45.100 0.278 0.000 0.804 355 G HN 1.770 nan 8.290 nan 0.000 0.608 356 G N 0.780 109.535 108.800 -0.075 0.000 2.450 356 G HA2 0.186 4.137 3.960 -0.015 0.000 0.220 356 G HA3 0.186 4.137 3.960 -0.015 0.000 0.220 356 G C 2.099 176.905 174.900 -0.157 0.000 1.130 356 G CA 2.490 47.535 45.100 -0.092 0.000 0.760 356 G HN 2.103 nan 8.290 nan 0.000 0.557 357 A N 0.417 122.981 122.820 -0.426 0.000 2.024 357 A HA -0.144 4.167 4.320 -0.015 0.000 0.220 357 A C 2.634 179.941 177.584 -0.461 0.000 1.164 357 A CA 2.010 53.635 52.037 -0.686 0.000 0.643 357 A CB -1.033 16.886 19.000 -1.801 0.000 0.806 357 A HN 0.995 nan 8.150 nan 0.000 0.451 358 C N -0.226 119.003 119.300 -0.119 0.000 2.468 358 C HA 0.177 4.628 4.460 -0.015 0.000 0.277 358 C C 1.488 176.537 174.990 0.097 0.000 1.400 358 C CA 0.244 59.354 59.018 0.154 0.000 1.770 358 C CB -1.130 26.892 27.740 0.471 0.000 1.905 358 C HN 0.608 nan 8.230 nan 0.000 0.519 359 R N 1.183 121.720 120.500 0.063 0.000 2.790 359 R HA 0.738 5.069 4.340 -0.015 0.000 0.274 359 R C -0.498 175.823 176.300 0.034 0.000 1.334 359 R CA 0.330 56.479 56.100 0.082 0.000 1.543 359 R CB 0.220 30.580 30.300 0.100 0.000 1.154 359 R HN 0.477 nan 8.270 nan 0.000 0.601 360 A N 0.780 123.605 122.820 0.009 0.000 2.581 360 A HA 0.352 4.664 4.320 -0.015 0.000 0.290 360 A C 0.631 178.161 177.584 -0.091 0.000 1.119 360 A CA -0.361 51.666 52.037 -0.016 0.000 0.670 360 A CB 1.030 20.089 19.000 0.097 0.000 1.280 360 A HN 0.454 nan 8.150 nan 0.000 0.425 361 S N 0.179 115.675 115.700 -0.341 0.000 2.440 361 S HA -0.210 4.251 4.470 -0.015 0.000 0.238 361 S C 1.092 175.523 174.600 -0.281 0.000 1.010 361 S CA 1.969 59.727 58.200 -0.737 0.000 0.972 361 S CB -0.587 61.646 63.200 -1.612 0.000 0.774 361 S HN 1.289 nan 8.310 nan 0.000 0.501 362 H N -0.516 118.377 119.070 -0.295 0.000 2.542 362 H HA 0.462 5.009 4.556 -0.014 0.000 0.283 362 H C 1.619 176.844 175.328 -0.172 0.000 1.059 362 H CA -0.026 55.858 56.048 -0.272 0.000 1.162 362 H CB -0.983 28.568 29.762 -0.352 0.000 1.539 362 H HN 0.334 nan 8.280 nan 0.000 0.543 363 G N 1.829 110.460 108.800 -0.283 0.000 2.469 363 G HA2 -0.241 3.710 3.960 -0.015 0.000 0.220 363 G HA3 -0.241 3.710 3.960 -0.015 0.000 0.220 363 G C 1.646 176.455 174.900 -0.151 0.000 1.136 363 G CA 1.180 46.147 45.100 -0.222 0.000 0.759 363 G HN 0.429 nan 8.290 nan 0.000 0.562 364 I N 0.431 120.954 120.570 -0.077 0.000 2.163 364 I HA -0.104 4.057 4.170 -0.015 0.000 0.240 364 I C 2.638 178.660 176.117 -0.158 0.000 1.081 364 I CA 1.103 62.366 61.300 -0.060 0.000 1.353 364 I CB -0.182 37.857 38.000 0.065 0.000 1.054 364 I HN 0.076 nan 8.210 nan 0.000 0.407 365 E N -0.070 120.075 120.200 -0.092 0.000 2.204 365 E HA -0.242 4.099 4.350 -0.015 0.000 0.194 365 E C 1.633 178.166 176.600 -0.111 0.000 0.989 365 E CA 0.901 57.317 56.400 0.027 0.000 0.824 365 E CB -0.440 29.395 29.700 0.224 0.000 0.756 365 E HN 0.601 nan 8.360 nan 0.000 0.477 366 W N 1.985 123.028 121.300 -0.428 0.000 2.354 366 W HA -0.112 4.540 4.660 -0.014 0.000 0.315 366 W C 2.390 178.507 176.519 -0.669 0.000 1.206 366 W CA 2.279 59.338 57.345 -0.475 0.000 1.290 366 W CB -0.583 28.521 29.460 -0.594 0.000 1.152 366 W HN 0.040 nan 8.180 nan 0.000 0.489 367 A N 0.886 123.098 122.820 -1.013 0.000 1.877 367 A HA -0.200 4.111 4.320 -0.015 0.000 0.216 367 A C 2.096 178.872 177.584 -1.346 0.000 1.186 367 A CA 1.949 52.953 52.037 -1.721 0.000 0.620 367 A CB -0.895 17.101 19.000 -1.674 0.000 0.822 367 A HN 0.384 nan 8.150 nan 0.000 0.443 368 R N -0.945 118.959 120.500 -0.993 0.000 2.152 368 R HA -0.112 4.219 4.340 -0.015 0.000 0.232 368 R C 2.272 177.824 176.300 -1.246 0.000 1.117 368 R CA 0.994 56.451 56.100 -1.073 0.000 0.981 368 R CB -0.495 29.218 30.300 -0.977 0.000 0.870 368 R HN 0.565 nan 8.270 nan 0.000 0.451 369 G N 0.606 108.773 108.800 -1.054 0.000 2.403 369 G HA2 -0.193 3.758 3.960 -0.015 0.000 0.216 369 G HA3 -0.193 3.758 3.960 -0.015 0.000 0.216 369 G C 1.411 175.915 174.900 -0.660 0.000 1.154 369 G CA 0.186 44.891 45.100 -0.658 0.000 0.784 369 G HN 0.055 nan 8.290 nan 0.000 0.538 370 M N 0.441 119.486 119.600 -0.925 0.000 2.159 370 M HA 0.113 4.585 4.480 -0.015 0.000 0.263 370 M C 2.539 178.561 176.300 -0.465 0.000 1.063 370 M CA 0.853 55.723 55.300 -0.717 0.000 1.110 370 M CB -0.871 31.182 32.600 -0.910 0.000 1.374 370 M HN 0.245 nan 8.290 nan 0.000 0.411 371 I N -0.109 120.054 120.570 -0.679 0.000 2.286 371 I HA -0.186 3.975 4.170 -0.015 0.000 0.245 371 I C 2.648 178.509 176.117 -0.425 0.000 1.104 371 I CA 0.885 61.791 61.300 -0.658 0.000 1.397 371 I CB -0.659 36.701 38.000 -1.067 0.000 1.072 371 I HN 0.180 nan 8.210 nan 0.000 0.417 372 A N 1.176 123.694 122.820 -0.504 0.000 1.865 372 A HA -0.213 4.099 4.320 -0.015 0.000 0.217 372 A C 2.176 179.797 177.584 0.062 0.000 1.191 372 A CA 1.673 53.554 52.037 -0.259 0.000 0.623 372 A CB -0.857 17.998 19.000 -0.242 0.000 0.826 372 A HN 0.280 nan 8.150 nan 0.000 0.444 373 L N -0.464 120.765 121.223 0.009 0.000 2.046 373 L HA -0.121 4.210 4.340 -0.015 0.000 0.208 373 L C 2.983 179.982 176.870 0.215 0.000 1.077 373 L CA 1.987 56.911 54.840 0.141 0.000 0.747 373 L CB -1.064 40.955 42.059 -0.066 0.000 0.896 373 L HN 0.416 nan 8.230 nan 0.000 0.432 374 A N -1.899 121.016 122.820 0.158 0.000 1.969 374 A HA -0.165 4.146 4.320 -0.015 0.000 0.218 374 A C 2.336 179.984 177.584 0.106 0.000 1.169 374 A CA 2.078 54.228 52.037 0.189 0.000 0.635 374 A CB -0.831 18.277 19.000 0.180 0.000 0.810 374 A HN 0.436 nan 8.150 nan 0.000 0.445 375 T N 0.012 114.645 114.554 0.131 0.000 2.770 375 T HA -0.094 4.248 4.350 -0.015 0.000 0.263 375 T C 1.921 176.675 174.700 0.090 0.000 1.039 375 T CA 1.646 63.864 62.100 0.197 0.000 1.142 375 T CB -0.298 68.770 68.868 0.335 0.000 0.868 375 T HN 0.434 nan 8.240 nan 0.000 0.435 376 M N 0.876 120.571 119.600 0.158 0.000 2.267 376 M HA -0.066 4.406 4.480 -0.015 0.000 0.263 376 M C 1.860 178.129 176.300 -0.052 0.000 1.063 376 M CA 1.168 56.545 55.300 0.127 0.000 1.090 376 M CB -0.170 32.589 32.600 0.265 0.000 1.392 376 M HN 0.065 nan 8.290 nan 0.000 0.422 377 Q N -0.123 119.576 119.800 -0.169 0.000 2.320 377 Q HA 0.180 4.511 4.340 -0.015 0.000 0.201 377 Q C 0.675 176.462 176.000 -0.354 0.000 0.910 377 Q CA 0.444 56.084 55.803 -0.272 0.000 0.946 377 Q CB 0.395 29.031 28.738 -0.170 0.000 1.062 377 Q HN 0.650 nan 8.270 nan 0.000 0.503 378 G N 2.827 111.234 108.800 -0.656 0.000 2.324 378 G HA2 -0.275 3.676 3.960 -0.015 0.000 0.292 378 G HA3 -0.275 3.676 3.960 -0.015 0.000 0.292 378 G C 0.251 174.687 174.900 -0.772 0.000 1.079 378 G CA 0.459 44.742 45.100 -1.363 0.000 1.026 378 G HN 0.438 nan 8.290 nan 0.000 0.506 379 M N -0.693 118.648 119.600 -0.430 0.000 2.260 379 M HA 0.466 4.938 4.480 -0.015 0.000 0.348 379 M C 1.371 177.717 176.300 0.077 0.000 1.342 379 M CA 1.453 56.723 55.300 -0.051 0.000 1.040 379 M CB 0.863 33.544 32.600 0.135 0.000 1.810 379 M HN 1.635 nan 8.290 nan 0.000 0.453 380 G N 2.870 111.709 108.800 0.065 0.000 2.481 380 G HA2 -0.195 3.756 3.960 -0.015 0.000 0.200 380 G HA3 -0.195 3.756 3.960 -0.015 0.000 0.200 380 G C -0.056 174.876 174.900 0.054 0.000 1.012 380 G CA 0.016 45.173 45.100 0.094 0.000 0.676 380 G HN 0.998 nan 8.290 nan 0.000 0.488 381 K N 1.282 121.687 120.400 0.009 0.000 2.126 381 K HA 0.597 4.908 4.320 -0.015 0.000 0.257 381 K C -2.864 173.696 176.600 -0.067 0.000 1.007 381 K CA -1.686 54.586 56.287 -0.025 0.000 0.928 381 K CB 1.049 33.520 32.500 -0.048 0.000 1.013 381 K HN 0.044 nan 8.250 nan 0.000 0.473 382 P HA -0.037 nan 4.420 nan 0.000 0.261 382 P C 0.396 177.561 177.300 -0.224 0.000 1.183 382 P CA 1.251 64.237 63.100 -0.190 0.000 0.761 382 P CB 0.447 31.869 31.700 -0.463 0.000 0.785 383 G N 1.656 110.427 108.800 -0.048 0.000 2.159 383 G HA2 -0.207 3.745 3.960 -0.015 0.000 0.256 383 G HA3 -0.207 3.745 3.960 -0.015 0.000 0.256 383 G C 0.208 174.780 174.900 -0.546 0.000 0.977 383 G CA 0.199 45.221 45.100 -0.131 0.000 0.652 383 G HN 0.795 nan 8.290 nan 0.000 0.531 384 S N -0.204 115.165 115.700 -0.552 0.000 2.689 384 S HA 0.669 5.130 4.470 -0.015 0.000 0.274 384 S C -0.861 173.565 174.600 -0.290 0.000 1.176 384 S CA -0.024 57.890 58.200 -0.476 0.000 1.014 384 S CB 1.163 64.213 63.200 -0.250 0.000 1.071 384 S HN 0.725 nan 8.310 nan 0.000 0.478 385 N N 2.491 121.066 118.700 -0.209 0.000 3.465 385 N HA 0.269 5.000 4.740 -0.015 0.000 0.244 385 N C -1.888 173.778 175.510 0.259 0.000 1.454 385 N CA -0.514 52.602 53.050 0.111 0.000 0.865 385 N CB 1.377 40.011 38.487 0.244 0.000 1.439 385 N HN 0.662 nan 8.380 nan 0.000 0.480 386 M N 1.584 121.346 119.600 0.270 0.000 2.088 386 M HA 0.404 4.875 4.480 -0.015 0.000 0.346 386 M C -1.680 174.802 176.300 0.304 0.000 1.111 386 M CA -0.478 54.973 55.300 0.253 0.000 1.017 386 M CB 0.599 33.326 32.600 0.211 0.000 1.568 386 M HN 0.517 nan 8.290 nan 0.000 0.445 387 W N 3.399 124.721 121.300 0.038 0.000 3.405 387 W HA 0.374 5.025 4.660 -0.014 0.000 0.329 387 W C -1.102 175.327 176.519 -0.149 0.000 1.142 387 W CA -0.594 56.711 57.345 -0.068 0.000 1.235 387 W CB 1.504 30.916 29.460 -0.081 0.000 1.341 387 W HN 0.514 nan 8.180 nan 0.000 0.481 388 S N 2.426 117.833 115.700 -0.490 0.000 2.597 388 S HA 0.032 4.493 4.470 -0.015 0.000 0.224 388 S C 1.397 175.521 174.600 -0.794 0.000 0.955 388 S CA 0.892 58.766 58.200 -0.543 0.000 0.933 388 S CB -0.088 62.970 63.200 -0.238 0.000 0.788 388 S HN 1.059 nan 8.310 nan 0.000 0.488 389 T N -1.215 112.324 114.554 -1.691 0.000 6.885 389 T HA -0.282 4.059 4.350 -0.015 0.000 0.286 389 T C 1.079 175.483 174.700 -0.493 0.000 2.119 389 T CA 2.010 63.217 62.100 -1.489 0.000 3.358 389 T CB -2.672 65.626 68.868 -0.950 0.000 1.764 389 T HN 0.566 nan 8.240 nan 0.000 1.202 390 T N -2.484 111.872 114.554 -0.329 0.000 3.033 390 T HA 0.332 4.674 4.350 -0.015 0.000 0.248 390 T C 1.024 175.694 174.700 -0.050 0.000 1.040 390 T CA 0.391 62.405 62.100 -0.144 0.000 1.133 390 T CB 0.230 69.010 68.868 -0.145 0.000 0.895 390 T HN 0.773 nan 8.240 nan 0.000 0.465 391 Q N 0.134 119.938 119.800 0.006 0.000 2.448 391 Q HA 0.548 4.879 4.340 -0.015 0.000 0.192 391 Q C 0.908 177.009 176.000 0.168 0.000 1.001 391 Q CA -0.381 55.425 55.803 0.006 0.000 1.018 391 Q CB 0.792 29.449 28.738 -0.136 0.000 1.290 391 Q HN 0.452 nan 8.270 nan 0.000 0.517 392 G N -0.586 108.217 108.800 0.006 0.000 2.176 392 G HA2 -0.232 3.720 3.960 -0.015 0.000 0.253 392 G HA3 -0.232 3.720 3.960 -0.015 0.000 0.253 392 G C 0.022 174.889 174.900 -0.057 0.000 0.979 392 G CA 0.097 45.175 45.100 -0.037 0.000 0.641 392 G HN 0.323 nan 8.290 nan 0.000 0.530 393 V N 2.663 122.543 119.914 -0.057 0.000 2.585 393 V HA 0.265 4.376 4.120 -0.015 0.000 0.296 393 V C -0.467 175.462 176.094 -0.275 0.000 1.035 393 V CA -0.185 61.965 62.300 -0.250 0.000 1.084 393 V CB 1.168 32.884 31.823 -0.178 0.000 0.953 393 V HN 0.266 nan 8.190 nan 0.000 0.483 394 P HA 0.090 nan 4.420 nan 0.000 0.262 394 P C -0.040 176.970 177.300 -0.483 0.000 1.647 394 P CA 0.111 62.917 63.100 -0.490 0.000 0.865 394 P CB -0.076 31.349 31.700 -0.459 0.000 1.834 395 L N -0.083 120.930 121.223 -0.349 0.000 2.475 395 L HA 0.229 4.560 4.340 -0.015 0.000 0.253 395 L C 1.160 177.895 176.870 -0.225 0.000 1.198 395 L CA -0.425 54.352 54.840 -0.105 0.000 0.814 395 L CB 0.017 42.209 42.059 0.220 0.000 1.134 395 L HN -0.051 nan 8.230 nan 0.000 0.478 396 D N -0.181 120.226 120.400 0.012 0.000 2.398 396 D HA 0.005 4.637 4.640 -0.015 0.000 0.250 396 D C 0.780 177.267 176.300 0.311 0.000 1.287 396 D CA 0.363 54.409 54.000 0.076 0.000 0.992 396 D CB 0.012 40.899 40.800 0.144 0.000 1.071 396 D HN 0.292 nan 8.370 nan 0.000 0.514 397 Y N 1.233 121.748 120.300 0.359 0.000 2.483 397 Y HA -0.091 4.450 4.550 -0.015 0.000 0.291 397 Y C 1.929 178.055 175.900 0.377 0.000 1.143 397 Y CA 0.209 58.574 58.100 0.442 0.000 1.289 397 Y CB 0.264 38.928 38.460 0.341 0.000 0.983 397 Y HN 0.394 nan 8.280 nan 0.000 0.556 398 E N -0.005 120.450 120.200 0.425 0.000 2.299 398 E HA -0.089 4.252 4.350 -0.015 0.000 0.193 398 E C 0.040 176.859 176.600 0.366 0.000 0.998 398 E CA -0.101 56.499 56.400 0.334 0.000 0.851 398 E CB 0.034 29.876 29.700 0.236 0.000 0.795 398 E HN 0.207 nan 8.360 nan 0.000 0.492 399 F N 1.444 121.557 119.950 0.271 0.000 2.495 399 F HA 0.091 4.609 4.527 -0.015 0.000 0.365 399 F C -0.388 175.602 175.800 0.316 0.000 1.090 399 F CA -0.629 57.532 58.000 0.268 0.000 1.235 399 F CB 0.331 39.474 39.000 0.239 0.000 1.119 399 F HN -0.154 nan 8.300 nan 0.000 0.562 400 Y N 7.899 127.903 120.300 -0.494 0.000 2.331 400 Y HA 0.502 5.043 4.550 -0.015 0.000 0.338 400 Y C -1.885 173.816 175.900 -0.333 0.000 0.992 400 Y CA -1.574 56.373 58.100 -0.254 0.000 1.121 400 Y CB 0.805 39.186 38.460 -0.132 0.000 1.184 400 Y HN 0.556 nan 8.280 nan 0.000 0.469 401 F N 8.634 128.017 119.950 -0.946 0.000 2.588 401 F HA 0.545 5.064 4.527 -0.015 0.000 0.318 401 F C -2.748 172.652 175.800 -0.667 0.000 1.155 401 F CA -2.486 55.071 58.000 -0.738 0.000 0.967 401 F CB 1.742 40.630 39.000 -0.186 0.000 1.236 401 F HN 0.396 nan 8.300 nan 0.000 0.455 402 P HA 0.213 nan 4.420 nan 0.000 0.265 402 P C -0.162 177.033 177.300 -0.175 0.000 1.193 402 P CA 0.108 62.839 63.100 -0.614 0.000 0.765 402 P CB 0.701 31.709 31.700 -1.153 0.000 0.823 403 G N 1.551 110.295 108.800 -0.093 0.000 2.502 403 G HA2 0.260 4.211 3.960 -0.015 0.000 0.305 403 G HA3 0.260 4.211 3.960 -0.015 0.000 0.305 403 G C 0.274 175.008 174.900 -0.277 0.000 1.190 403 G CA -0.536 44.489 45.100 -0.125 0.000 0.933 403 G HN 0.560 nan 8.290 nan 0.000 0.503 404 Y N -1.174 118.918 120.300 -0.348 0.000 2.333 404 Y HA 0.089 4.630 4.550 -0.015 0.000 0.290 404 Y C 2.395 178.005 175.900 -0.483 0.000 1.144 404 Y CA 0.879 58.649 58.100 -0.550 0.000 1.228 404 Y CB -0.755 36.980 38.460 -1.208 0.000 0.985 404 Y HN 0.347 nan 8.280 nan 0.000 0.542 405 A N 0.906 123.338 122.820 -0.647 0.000 2.216 405 A HA -0.084 4.228 4.320 -0.015 0.000 0.214 405 A C 1.716 179.206 177.584 -0.158 0.000 1.160 405 A CA 0.909 52.634 52.037 -0.520 0.000 0.725 405 A CB -0.737 17.997 19.000 -0.443 0.000 0.784 405 A HN 0.641 nan 8.150 nan 0.000 0.472 406 E N -1.022 119.120 120.200 -0.098 0.000 2.416 406 E HA 0.239 4.580 4.350 -0.015 0.000 0.189 406 E C 1.271 177.953 176.600 0.137 0.000 1.091 406 E CA 0.225 56.654 56.400 0.049 0.000 0.889 406 E CB -0.245 29.474 29.700 0.030 0.000 1.015 406 E HN 0.706 nan 8.360 nan 0.000 0.479 407 G N 0.648 109.553 108.800 0.176 0.000 2.225 407 G HA2 -0.383 3.568 3.960 -0.015 0.000 0.254 407 G HA3 -0.383 3.568 3.960 -0.015 0.000 0.254 407 G C 0.911 176.002 174.900 0.318 0.000 0.988 407 G CA 0.049 45.327 45.100 0.296 0.000 0.625 407 G HN 0.710 nan 8.290 nan 0.000 0.527 408 G N 0.802 109.774 108.800 0.286 0.000 2.672 408 G HA2 -0.285 3.666 3.960 -0.015 0.000 0.324 408 G HA3 -0.285 3.666 3.960 -0.015 0.000 0.324 408 G C 1.329 176.501 174.900 0.453 0.000 1.286 408 G CA 2.311 47.678 45.100 0.445 0.000 1.004 408 G HN 2.006 nan 8.290 nan 0.000 0.548 409 I N 0.164 120.856 120.570 0.203 0.000 3.646 409 I HA 0.318 4.480 4.170 -0.015 0.000 0.301 409 I C 2.111 178.299 176.117 0.118 0.000 1.276 409 I CA 1.572 62.860 61.300 -0.020 0.000 1.254 409 I CB -0.055 37.421 38.000 -0.873 0.000 1.020 409 I HN 0.491 nan 8.210 nan 0.000 0.473 410 S N 0.748 116.575 115.700 0.212 0.000 2.441 410 S HA 0.217 4.678 4.470 -0.015 0.000 0.224 410 S C 1.891 176.527 174.600 0.061 0.000 1.043 410 S CA 0.569 58.855 58.200 0.143 0.000 0.948 410 S CB -0.406 62.913 63.200 0.197 0.000 0.810 410 S HN 0.730 nan 8.310 nan 0.000 0.504 411 G N 1.912 110.819 108.800 0.179 0.000 2.187 411 G HA2 -0.280 3.672 3.960 -0.015 0.000 0.261 411 G HA3 -0.280 3.672 3.960 -0.015 0.000 0.261 411 G C -0.153 174.663 174.900 -0.141 0.000 1.000 411 G CA 0.435 45.522 45.100 -0.021 0.000 0.718 411 G HN 0.675 nan 8.290 nan 0.000 0.519 412 D N -0.023 120.337 120.400 -0.067 0.000 2.346 412 D HA 0.230 4.861 4.640 -0.015 0.000 0.267 412 D C 1.570 177.805 176.300 -0.109 0.000 1.320 412 D CA 0.017 53.934 54.000 -0.139 0.000 0.951 412 D CB -0.069 40.597 40.800 -0.222 0.000 1.079 412 D HN 0.176 nan 8.370 nan 0.000 0.509 413 C N 2.939 122.161 119.300 -0.130 0.000 2.432 413 C HA -0.062 4.389 4.460 -0.015 0.000 0.282 413 C C 2.190 177.155 174.990 -0.041 0.000 1.388 413 C CA 0.406 59.371 59.018 -0.088 0.000 1.777 413 C CB -0.659 27.019 27.740 -0.103 0.000 1.882 413 C HN 0.742 nan 8.230 nan 0.000 0.520 414 E N 0.176 120.327 120.200 -0.081 0.000 2.364 414 E HA 0.014 4.355 4.350 -0.015 0.000 0.196 414 E C 1.417 177.973 176.600 -0.073 0.000 0.990 414 E CA 0.494 56.858 56.400 -0.060 0.000 0.886 414 E CB 0.074 29.721 29.700 -0.089 0.000 0.866 414 E HN 0.563 nan 8.360 nan 0.000 0.493 415 N N 0.291 118.888 118.700 -0.172 0.000 2.184 415 N HA 0.044 4.776 4.740 -0.015 0.000 0.206 415 N C -0.280 175.250 175.510 0.034 0.000 1.151 415 N CA 0.446 53.366 53.050 -0.217 0.000 0.878 415 N CB 1.425 39.463 38.487 -0.750 0.000 1.014 415 N HN 0.092 nan 8.380 nan 0.000 0.512 416 S N -1.084 114.675 115.700 0.098 0.000 2.661 416 S HA 0.675 5.136 4.470 -0.015 0.000 0.285 416 S C -0.140 174.544 174.600 0.140 0.000 1.138 416 S CA -0.692 57.662 58.200 0.256 0.000 0.855 416 S CB 2.021 65.399 63.200 0.297 0.000 1.136 416 S HN -0.023 nan 8.310 nan 0.000 0.484 417 A N 0.192 123.087 122.820 0.124 0.000 2.411 417 A HA 0.671 4.982 4.320 -0.015 0.000 0.251 417 A C 1.718 179.425 177.584 0.205 0.000 1.317 417 A CA 0.333 52.449 52.037 0.132 0.000 0.904 417 A CB -1.362 17.717 19.000 0.132 0.000 0.993 417 A HN 1.337 nan 8.150 nan 0.000 0.504 418 A N -0.169 122.741 122.820 0.149 0.000 1.972 418 A HA 0.059 4.370 4.320 -0.015 0.000 0.219 418 A C 2.195 179.757 177.584 -0.037 0.000 1.169 418 A CA 1.678 53.789 52.037 0.124 0.000 0.635 418 A CB -0.901 18.159 19.000 0.100 0.000 0.810 418 A HN 0.797 nan 8.150 nan 0.000 0.446 419 G N -1.817 106.965 108.800 -0.031 0.000 2.535 419 G HA2 -0.154 3.798 3.960 -0.015 0.000 0.218 419 G HA3 -0.154 3.798 3.960 -0.015 0.000 0.218 419 G C 1.270 176.290 174.900 0.200 0.000 1.122 419 G CA 0.952 46.031 45.100 -0.036 0.000 0.769 419 G HN 0.511 nan 8.290 nan 0.000 0.549 420 F N 0.137 120.084 119.950 -0.006 0.000 2.128 420 F HA 0.216 4.735 4.527 -0.014 0.000 0.295 420 F C 2.185 177.921 175.800 -0.107 0.000 1.100 420 F CA 1.937 59.845 58.000 -0.154 0.000 1.260 420 F CB 0.301 38.969 39.000 -0.553 0.000 1.009 420 F HN 0.134 nan 8.300 nan 0.000 0.476 421 K N -3.064 117.325 120.400 -0.017 0.000 2.948 421 K HA -0.041 4.271 4.320 -0.015 0.000 0.182 421 K C 1.746 178.356 176.600 0.017 0.000 1.750 421 K CA 0.159 56.395 56.287 -0.084 0.000 1.390 421 K CB -0.877 31.388 32.500 -0.392 0.000 1.986 421 K HN 0.074 nan 8.250 nan 0.000 0.628 422 F N 2.761 122.693 119.950 -0.030 0.000 2.095 422 F HA -0.097 4.421 4.527 -0.015 0.000 0.298 422 F C 2.027 177.727 175.800 -0.166 0.000 1.104 422 F CA 2.172 60.143 58.000 -0.047 0.000 1.232 422 F CB -0.481 38.519 39.000 0.000 0.000 0.987 422 F HN 0.188 nan 8.300 nan 0.000 0.475 423 A N -0.249 122.392 122.820 -0.300 0.000 1.892 423 A HA -0.279 4.032 4.320 -0.015 0.000 0.218 423 A C 2.138 179.463 177.584 -0.432 0.000 1.188 423 A CA 2.024 53.824 52.037 -0.395 0.000 0.631 423 A CB -1.872 16.731 19.000 -0.662 0.000 0.822 423 A HN 0.669 nan 8.150 nan 0.000 0.447 424 W N -0.705 120.519 121.300 -0.127 0.000 2.421 424 W HA -0.049 4.602 4.660 -0.014 0.000 0.270 424 W C 2.528 178.905 176.519 -0.236 0.000 1.233 424 W CA 0.832 58.079 57.345 -0.164 0.000 1.226 424 W CB -0.098 29.242 29.460 -0.199 0.000 1.121 424 W HN 0.248 nan 8.180 nan 0.000 0.579 425 R N -0.816 119.563 120.500 -0.202 0.000 2.087 425 R HA 0.034 4.365 4.340 -0.015 0.000 0.216 425 R C 2.089 178.087 176.300 -0.503 0.000 1.114 425 R CA 1.018 56.931 56.100 -0.310 0.000 1.002 425 R CB -0.665 29.448 30.300 -0.312 0.000 0.903 425 R HN 0.116 nan 8.270 nan 0.000 0.445 426 M N 0.268 119.336 119.600 -0.888 0.000 2.175 426 M HA -0.010 4.461 4.480 -0.015 0.000 0.264 426 M C -0.281 175.415 176.300 -1.006 0.000 1.063 426 M CA 1.664 56.291 55.300 -1.121 0.000 1.119 426 M CB 0.206 31.788 32.600 -1.697 0.000 1.377 426 M HN -0.156 nan 8.290 nan 0.000 0.415 427 F N 0.164 119.918 119.950 -0.327 0.000 2.458 427 F HA 0.302 4.820 4.527 -0.015 0.000 0.330 427 F C 0.776 176.440 175.800 -0.226 0.000 1.082 427 F CA -0.893 56.951 58.000 -0.260 0.000 0.995 427 F CB 0.895 39.750 39.000 -0.241 0.000 1.170 427 F HN 0.158 nan 8.300 nan 0.000 0.478 428 D N -0.741 119.601 120.400 -0.098 0.000 2.469 428 D HA 0.161 4.793 4.640 -0.015 0.000 0.213 428 D C 1.403 177.625 176.300 -0.130 0.000 1.135 428 D CA 0.212 54.141 54.000 -0.118 0.000 0.834 428 D CB 0.230 40.942 40.800 -0.147 0.000 1.009 428 D HN 0.780 nan 8.370 nan 0.000 0.507 429 G N 0.915 109.589 108.800 -0.208 0.000 2.258 429 G HA2 -0.383 3.568 3.960 -0.015 0.000 0.274 429 G HA3 -0.383 3.568 3.960 -0.015 0.000 0.274 429 G C 0.811 175.670 174.900 -0.069 0.000 1.021 429 G CA 1.155 46.186 45.100 -0.116 0.000 0.798 429 G HN 0.495 nan 8.290 nan 0.000 0.507 430 K N -2.469 117.759 120.400 -0.287 0.000 2.735 430 K HA 0.129 4.441 4.320 -0.015 0.000 0.197 430 K C 2.286 178.870 176.600 -0.026 0.000 1.468 430 K CA 0.918 57.178 56.287 -0.046 0.000 1.109 430 K CB 0.234 32.707 32.500 -0.046 0.000 1.732 430 K HN 0.385 nan 8.250 nan 0.000 0.541 431 T N -2.205 112.197 114.554 -0.253 0.000 2.955 431 T HA 0.108 4.449 4.350 -0.015 0.000 0.251 431 T C 0.573 175.178 174.700 -0.158 0.000 1.002 431 T CA 0.026 62.072 62.100 -0.091 0.000 0.970 431 T CB 0.781 69.604 68.868 -0.075 0.000 1.091 431 T HN -0.031 nan 8.240 nan 0.000 0.495 432 T N 1.305 115.574 114.554 -0.476 0.000 2.881 432 T HA 0.675 5.016 4.350 -0.015 0.000 0.290 432 T C -1.986 172.510 174.700 -0.340 0.000 1.000 432 T CA -0.709 61.285 62.100 -0.176 0.000 0.978 432 T CB 0.659 69.496 68.868 -0.051 0.000 0.997 432 T HN 0.175 nan 8.240 nan 0.000 0.443 433 F N 4.505 124.639 119.950 0.307 0.000 2.563 433 F HA 0.620 5.138 4.527 -0.015 0.000 0.316 433 F C -2.161 173.478 175.800 -0.268 0.000 1.076 433 F CA -2.404 55.627 58.000 0.052 0.000 0.921 433 F CB 1.453 40.452 39.000 -0.001 0.000 1.209 433 F HN 0.353 nan 8.300 nan 0.000 0.462 434 P HA 0.180 nan 4.420 nan 0.000 0.274 434 P C -0.882 176.253 177.300 -0.276 0.000 1.256 434 P CA -0.607 61.964 63.100 -0.881 0.000 0.795 434 P CB 0.932 32.046 31.700 -0.976 0.000 1.038 435 S N 0.637 116.220 115.700 -0.196 0.000 2.406 435 S HA 0.497 4.959 4.470 -0.015 0.000 0.224 435 S C -2.640 171.889 174.600 -0.118 0.000 1.426 435 S CA -1.796 56.349 58.200 -0.091 0.000 1.179 435 S CB -0.561 62.629 63.200 -0.017 0.000 1.042 435 S HN 0.135 nan 8.310 nan 0.000 0.479 436 P HA 0.322 nan 4.420 nan 0.000 0.276 436 P C -1.053 176.180 177.300 -0.113 0.000 1.252 436 P CA -0.478 62.545 63.100 -0.129 0.000 0.802 436 P CB 0.943 32.577 31.700 -0.110 0.000 1.035 437 S N 1.081 116.702 115.700 -0.132 0.000 2.659 437 S HA 0.265 4.726 4.470 -0.015 0.000 0.312 437 S C 0.602 175.133 174.600 -0.115 0.000 1.114 437 S CA -0.687 57.438 58.200 -0.124 0.000 1.063 437 S CB -0.157 62.939 63.200 -0.174 0.000 0.996 437 S HN 0.435 nan 8.310 nan 0.000 0.478 438 N N 5.622 124.277 118.700 -0.075 0.000 2.383 438 N HA 0.094 4.826 4.740 -0.015 0.000 0.192 438 N C 0.811 176.293 175.510 -0.047 0.000 1.141 438 N CA 0.163 53.188 53.050 -0.043 0.000 0.851 438 N CB -0.109 38.377 38.487 -0.003 0.000 0.976 438 N HN 0.613 nan 8.380 nan 0.000 0.465 439 L N -0.952 120.194 121.223 -0.127 0.000 2.526 439 L HA 0.200 4.531 4.340 -0.015 0.000 0.210 439 L C 0.553 177.262 176.870 -0.268 0.000 1.048 439 L CA -0.004 54.711 54.840 -0.209 0.000 0.852 439 L CB -0.132 41.775 42.059 -0.254 0.000 1.128 439 L HN 0.003 nan 8.230 nan 0.000 0.482 440 N N 1.335 119.839 118.700 -0.325 0.000 3.254 440 N HA 0.040 4.771 4.740 -0.015 0.000 0.308 440 N C -0.599 174.788 175.510 -0.205 0.000 1.281 440 N CA 0.379 53.244 53.050 -0.308 0.000 1.212 440 N CB -0.041 38.175 38.487 -0.452 0.000 1.478 440 N HN 0.046 nan 8.380 nan 0.000 0.548 441 T N -1.314 113.162 114.554 -0.130 0.000 2.868 441 T HA 0.266 4.608 4.350 -0.015 0.000 0.306 441 T C 0.946 175.647 174.700 0.001 0.000 1.224 441 T CA -0.490 61.562 62.100 -0.079 0.000 1.012 441 T CB 0.978 69.809 68.868 -0.062 0.000 1.221 441 T HN 0.102 nan 8.240 nan 0.000 0.499 442 S N 1.413 117.132 115.700 0.031 0.000 2.387 442 S HA -0.083 4.378 4.470 -0.015 0.000 0.230 442 S C 2.032 176.752 174.600 0.201 0.000 1.035 442 S CA 1.557 59.873 58.200 0.192 0.000 1.014 442 S CB -0.410 62.826 63.200 0.061 0.000 0.836 442 S HN 0.812 nan 8.310 nan 0.000 0.466 443 A N 0.741 123.620 122.820 0.099 0.000 2.238 443 A HA 0.464 4.775 4.320 -0.015 0.000 0.208 443 A C 1.375 179.069 177.584 0.184 0.000 1.177 443 A CA 0.728 52.839 52.037 0.124 0.000 0.804 443 A CB -0.439 18.609 19.000 0.080 0.000 0.823 443 A HN 0.480 nan 8.150 nan 0.000 0.482 444 G N -0.841 108.024 108.800 0.108 0.000 3.182 444 G HA2 0.453 4.404 3.960 -0.015 0.000 0.167 444 G HA3 0.453 4.404 3.960 -0.015 0.000 0.167 444 G C -0.198 174.583 174.900 -0.198 0.000 1.537 444 G CA -0.016 45.050 45.100 -0.057 0.000 1.046 444 G HN 0.411 nan 8.290 nan 0.000 0.580 445 Q N -0.410 119.166 119.800 -0.373 0.000 2.271 445 Q HA 0.428 4.759 4.340 -0.015 0.000 0.268 445 Q C -1.456 174.560 176.000 0.026 0.000 1.021 445 Q CA -0.910 54.791 55.803 -0.171 0.000 0.802 445 Q CB 1.597 30.104 28.738 -0.384 0.000 1.282 445 Q HN 0.914 nan 8.270 nan 0.000 0.431 446 H N 3.441 122.571 119.070 0.099 0.000 2.990 446 H HA 0.726 5.273 4.556 -0.015 0.000 0.343 446 H C -1.227 174.215 175.328 0.190 0.000 1.270 446 H CA -0.877 55.221 56.048 0.085 0.000 1.118 446 H CB 1.483 31.280 29.762 0.058 0.000 1.861 446 H HN 0.737 nan 8.280 nan 0.000 0.544 447 I N -2.181 118.258 120.570 -0.219 0.000 2.969 447 I HA 0.571 4.732 4.170 -0.015 0.000 0.307 447 I C -3.247 172.557 176.117 -0.522 0.000 1.149 447 I CA -2.905 58.054 61.300 -0.570 0.000 1.008 447 I CB 2.982 40.641 38.000 -0.568 0.000 1.232 447 I HN 0.184 nan 8.210 nan 0.000 0.435 448 P HA 0.249 nan 4.420 nan 0.000 0.276 448 P C 0.079 177.189 177.300 -0.316 0.000 1.235 448 P CA -0.331 62.483 63.100 -0.476 0.000 0.772 448 P CB 1.063 32.415 31.700 -0.579 0.000 0.871 449 R N 3.608 124.023 120.500 -0.141 0.000 2.091 449 R HA -0.114 4.217 4.340 -0.015 0.000 0.238 449 R C 1.530 177.751 176.300 -0.132 0.000 1.136 449 R CA 1.524 57.557 56.100 -0.112 0.000 0.959 449 R CB -0.647 29.632 30.300 -0.035 0.000 0.856 449 R HN 0.440 nan 8.270 nan 0.000 0.437 450 L N 0.346 121.512 121.223 -0.095 0.000 2.353 450 L HA -0.098 4.233 4.340 -0.015 0.000 0.220 450 L C 1.234 177.949 176.870 -0.257 0.000 1.133 450 L CA 1.013 55.809 54.840 -0.073 0.000 0.798 450 L CB -0.038 42.048 42.059 0.046 0.000 0.922 450 L HN 0.070 nan 8.230 nan 0.000 0.445 451 K N -0.441 119.695 120.400 -0.441 0.000 2.564 451 K HA 0.300 4.612 4.320 -0.015 0.000 0.205 451 K C 1.390 177.538 176.600 -0.753 0.000 1.053 451 K CA -0.048 55.796 56.287 -0.737 0.000 1.072 451 K CB 0.740 32.528 32.500 -1.186 0.000 0.822 451 K HN 0.200 nan 8.250 nan 0.000 0.497 452 I N 1.712 121.917 120.570 -0.608 0.000 2.194 452 I HA -0.235 3.926 4.170 -0.015 0.000 0.246 452 I C -0.854 174.868 176.117 -0.658 0.000 1.093 452 I CA 1.545 62.487 61.300 -0.597 0.000 1.355 452 I CB -1.096 36.659 38.000 -0.408 0.000 1.046 452 I HN 0.047 nan 8.210 nan 0.000 0.413 453 P HA -0.169 nan 4.420 nan 0.000 0.215 453 P C 1.281 178.264 177.300 -0.529 0.000 1.157 453 P CA 1.419 64.117 63.100 -0.671 0.000 0.868 453 P CB 0.040 31.265 31.700 -0.791 0.000 0.788 454 E N -1.216 118.651 120.200 -0.555 0.000 2.106 454 E HA -0.135 4.206 4.350 -0.015 0.000 0.192 454 E C 2.106 178.488 176.600 -0.363 0.000 0.984 454 E CA 1.001 57.139 56.400 -0.437 0.000 0.806 454 E CB -1.446 27.935 29.700 -0.532 0.000 0.750 454 E HN 0.225 nan 8.360 nan 0.000 0.458 455 C N 0.180 119.186 119.300 -0.491 0.000 2.425 455 C HA -0.045 4.406 4.460 -0.015 0.000 0.277 455 C C 2.520 177.316 174.990 -0.324 0.000 1.280 455 C CA 0.348 59.098 59.018 -0.447 0.000 1.744 455 C CB -0.800 26.392 27.740 -0.913 0.000 1.989 455 C HN 0.379 nan 8.230 nan 0.000 0.491 456 I N 0.216 120.534 120.570 -0.419 0.000 2.193 456 I HA -0.190 3.971 4.170 -0.015 0.000 0.240 456 I C 2.479 178.250 176.117 -0.576 0.000 1.084 456 I CA 1.614 62.681 61.300 -0.389 0.000 1.365 456 I CB -0.335 37.431 38.000 -0.391 0.000 1.064 456 I HN 0.309 nan 8.210 nan 0.000 0.410 457 M N -0.144 119.114 119.600 -0.570 0.000 2.288 457 M HA 0.023 4.494 4.480 -0.015 0.000 0.266 457 M C 2.077 178.181 176.300 -0.327 0.000 1.072 457 M CA 1.491 56.392 55.300 -0.665 0.000 1.132 457 M CB -0.407 32.011 32.600 -0.303 0.000 1.386 457 M HN 0.286 nan 8.290 nan 0.000 0.432 458 G N -0.879 107.807 108.800 -0.191 0.000 2.719 458 G HA2 0.267 4.219 3.960 -0.015 0.000 0.211 458 G HA3 0.267 4.219 3.960 -0.015 0.000 0.211 458 G C 1.166 176.085 174.900 0.032 0.000 1.140 458 G CA 0.468 45.543 45.100 -0.042 0.000 0.790 458 G HN 0.575 nan 8.290 nan 0.000 0.529 459 G N -0.397 108.431 108.800 0.047 0.000 2.187 459 G HA2 -0.283 3.668 3.960 -0.015 0.000 0.261 459 G HA3 -0.283 3.668 3.960 -0.015 0.000 0.261 459 G C 0.118 175.165 174.900 0.245 0.000 1.000 459 G CA 1.090 46.296 45.100 0.176 0.000 0.718 459 G HN 0.856 nan 8.290 nan 0.000 0.519 460 K N -1.711 118.893 120.400 0.340 0.000 2.622 460 K HA 0.655 4.966 4.320 -0.015 0.000 0.273 460 K C -2.007 174.905 176.600 0.520 0.000 0.957 460 K CA -0.976 55.534 56.287 0.372 0.000 0.861 460 K CB 1.198 33.804 32.500 0.177 0.000 1.405 460 K HN 0.401 nan 8.250 nan 0.000 0.406 461 F N 1.347 121.515 119.950 0.363 0.000 2.744 461 F HA 0.402 4.921 4.527 -0.015 0.000 0.311 461 F C -1.825 174.273 175.800 0.498 0.000 1.144 461 F CA -0.411 57.802 58.000 0.355 0.000 0.938 461 F CB 2.057 41.216 39.000 0.265 0.000 1.292 461 F HN 0.429 nan 8.300 nan 0.000 0.444 462 Q N 3.181 122.854 119.800 -0.212 0.000 2.315 462 Q HA 0.512 4.843 4.340 -0.015 0.000 0.273 462 Q C -1.911 174.109 176.000 0.035 0.000 1.053 462 Q CA -0.399 55.392 55.803 -0.019 0.000 0.817 462 Q CB 2.946 31.634 28.738 -0.083 0.000 1.326 462 Q HN 0.803 nan 8.270 nan 0.000 0.423 463 W N 0.880 122.212 121.300 0.053 0.000 2.874 463 W HA 0.719 5.370 4.660 -0.014 0.000 0.403 463 W C -1.563 175.170 176.519 0.355 0.000 1.144 463 W CA -0.745 56.717 57.345 0.194 0.000 1.175 463 W CB 0.365 30.031 29.460 0.344 0.000 1.483 463 W HN 0.338 nan 8.180 nan 0.000 0.591 464 S N 1.153 117.215 115.700 0.604 0.000 2.472 464 S HA 0.736 5.197 4.470 -0.015 0.000 0.303 464 S C 0.093 175.179 174.600 0.810 0.000 1.099 464 S CA 0.153 58.690 58.200 0.563 0.000 1.077 464 S CB 0.887 64.398 63.200 0.518 0.000 1.031 464 S HN 1.640 nan 8.310 nan 0.000 0.487 465 G N 1.963 111.236 108.800 0.788 0.000 2.785 465 G HA2 -0.168 3.783 3.960 -0.015 0.000 0.685 465 G HA3 -0.168 3.783 3.960 -0.015 0.000 0.685 465 G C -0.799 174.410 174.900 0.514 0.000 1.480 465 G CA -0.570 44.964 45.100 0.723 0.000 0.915 465 G HN 0.771 nan 8.290 nan 0.000 0.576 466 K N 1.281 121.789 120.400 0.179 0.000 2.450 466 K HA 0.590 4.901 4.320 -0.015 0.000 0.257 466 K C 1.372 177.965 176.600 -0.012 0.000 0.953 466 K CA 0.507 56.695 56.287 -0.166 0.000 0.844 466 K CB 0.674 32.782 32.500 -0.653 0.000 1.103 466 K HN 2.366 nan 8.250 nan 0.000 0.429 467 G N 3.331 112.178 108.800 0.079 0.000 2.661 467 G HA2 -0.340 3.612 3.960 -0.015 0.000 0.327 467 G HA3 -0.340 3.612 3.960 -0.015 0.000 0.327 467 G C -0.440 174.629 174.900 0.281 0.000 1.320 467 G CA 0.216 45.402 45.100 0.143 0.000 0.997 467 G HN 0.553 nan 8.290 nan 0.000 0.543 468 F N 2.448 122.353 119.950 -0.076 0.000 2.439 468 F HA 0.552 5.070 4.527 -0.015 0.000 0.356 468 F C 1.280 177.010 175.800 -0.118 0.000 1.161 468 F CA -0.867 56.978 58.000 -0.259 0.000 1.151 468 F CB 0.408 39.113 39.000 -0.492 0.000 1.222 468 F HN 0.665 nan 8.300 nan 0.000 0.558 469 A N 2.755 125.692 122.820 0.195 0.000 3.118 469 A HA 0.451 4.762 4.320 -0.015 0.000 0.256 469 A C 1.612 179.200 177.584 0.007 0.000 1.667 469 A CA 0.235 52.354 52.037 0.137 0.000 1.338 469 A CB -1.016 18.033 19.000 0.082 0.000 1.127 469 A HN 0.815 nan 8.150 nan 0.000 0.634 470 G N -0.445 108.393 108.800 0.065 0.000 2.985 470 G HA2 0.238 4.189 3.960 -0.015 0.000 0.209 470 G HA3 0.238 4.189 3.960 -0.015 0.000 0.209 470 G C 1.128 176.152 174.900 0.208 0.000 1.165 470 G CA 0.746 45.906 45.100 0.100 0.000 0.776 470 G HN 0.650 nan 8.290 nan 0.000 0.541 471 G N -0.130 108.809 108.800 0.232 0.000 2.433 471 G HA2 0.078 4.029 3.960 -0.015 0.000 0.216 471 G HA3 0.078 4.029 3.960 -0.015 0.000 0.216 471 G C 0.341 175.095 174.900 -0.244 0.000 1.186 471 G CA 1.124 46.325 45.100 0.169 0.000 0.779 471 G HN 0.468 nan 8.290 nan 0.000 0.543 472 D N -2.996 116.942 120.400 -0.770 0.000 2.599 472 D HA 0.292 4.923 4.640 -0.015 0.000 0.252 472 D C 1.355 177.399 176.300 -0.427 0.000 1.232 472 D CA -0.779 52.872 54.000 -0.581 0.000 0.819 472 D CB 0.640 41.027 40.800 -0.688 0.000 1.401 472 D HN -0.075 nan 8.370 nan 0.000 0.429 473 I N 0.319 120.730 120.570 -0.264 0.000 2.145 473 I HA -0.262 3.899 4.170 -0.015 0.000 0.244 473 I C 1.616 177.602 176.117 -0.219 0.000 1.075 473 I CA 1.251 62.384 61.300 -0.278 0.000 1.332 473 I CB -0.237 37.648 38.000 -0.191 0.000 1.033 473 I HN 0.239 nan 8.210 nan 0.000 0.410 474 S N -1.266 114.382 115.700 -0.088 0.000 2.603 474 S HA -0.028 4.433 4.470 -0.015 0.000 0.220 474 S C 1.514 176.182 174.600 0.113 0.000 0.967 474 S CA 0.060 58.269 58.200 0.015 0.000 0.920 474 S CB -0.519 62.707 63.200 0.044 0.000 0.773 474 S HN 0.492 nan 8.310 nan 0.000 0.529 475 H N 2.094 121.156 119.070 -0.012 0.000 2.422 475 H HA -0.149 4.399 4.556 -0.015 0.000 0.298 475 H C 2.410 177.796 175.328 0.096 0.000 1.098 475 H CA 1.401 57.475 56.048 0.044 0.000 1.315 475 H CB 0.039 29.822 29.762 0.034 0.000 1.382 475 H HN 0.613 nan 8.280 nan 0.000 0.523 476 Q N 0.939 120.823 119.800 0.141 0.000 2.437 476 Q HA -0.071 4.260 4.340 -0.015 0.000 0.210 476 Q C 1.689 177.836 176.000 0.246 0.000 0.972 476 Q CA 0.854 56.754 55.803 0.161 0.000 0.903 476 Q CB -0.088 28.601 28.738 -0.082 0.000 0.967 476 Q HN 0.509 nan 8.270 nan 0.000 0.486 477 L N 0.082 121.340 121.223 0.058 0.000 2.446 477 L HA 0.093 4.424 4.340 -0.015 0.000 0.219 477 L C 1.442 178.282 176.870 -0.050 0.000 1.116 477 L CA -0.181 54.536 54.840 -0.204 0.000 0.844 477 L CB -0.548 41.170 42.059 -0.568 0.000 0.970 477 L HN 0.365 nan 8.230 nan 0.000 0.457 478 H N 2.324 121.399 119.070 0.008 0.000 2.972 478 H HA 0.022 4.569 4.556 -0.015 0.000 0.343 478 H C -0.228 175.031 175.328 -0.115 0.000 1.054 478 H CA 0.485 56.481 56.048 -0.086 0.000 1.412 478 H CB 0.767 30.461 29.762 -0.113 0.000 1.385 478 H HN 0.101 nan 8.280 nan 0.000 0.600 479 Q N 4.553 124.027 119.800 -0.544 0.000 2.257 479 Q HA 0.219 4.550 4.340 -0.015 0.000 0.255 479 Q C -0.885 174.790 176.000 -0.542 0.000 0.920 479 Q CA -0.307 55.298 55.803 -0.330 0.000 0.927 479 Q CB 1.242 29.854 28.738 -0.210 0.000 1.229 479 Q HN 0.502 nan 8.270 nan 0.000 0.433 480 Y N -0.092 119.951 120.300 -0.428 0.000 2.602 480 Y HA 0.420 4.962 4.550 -0.015 0.000 0.342 480 Y C 0.306 175.661 175.900 -0.909 0.000 1.029 480 Y CA -0.962 56.730 58.100 -0.680 0.000 1.080 480 Y CB 1.906 39.774 38.460 -0.986 0.000 1.284 480 Y HN 0.525 nan 8.280 nan 0.000 0.485 481 E N 0.321 120.239 120.200 -0.470 0.000 2.408 481 E HA 0.469 4.810 4.350 -0.015 0.000 0.275 481 E C -2.262 174.442 176.600 0.173 0.000 0.935 481 E CA -1.094 55.206 56.400 -0.166 0.000 0.775 481 E CB 3.015 32.693 29.700 -0.037 0.000 1.277 481 E HN 0.583 nan 8.360 nan 0.000 0.455 482 Y N 1.882 122.367 120.300 0.309 0.000 2.373 482 Y HA 0.433 4.974 4.550 -0.015 0.000 0.336 482 Y C -2.808 173.215 175.900 0.205 0.000 0.979 482 Y CA -2.282 56.010 58.100 0.320 0.000 1.080 482 Y CB 2.249 40.963 38.460 0.423 0.000 1.190 482 Y HN 0.392 nan 8.280 nan 0.000 0.446 483 P HA 0.260 nan 4.420 nan 0.000 0.278 483 P C -0.761 176.517 177.300 -0.036 0.000 1.238 483 P CA -0.147 62.621 63.100 -0.554 0.000 0.794 483 P CB 1.336 32.722 31.700 -0.524 0.000 0.955 484 A N 4.873 127.780 122.820 0.146 0.000 2.483 484 A HA 0.299 4.611 4.320 -0.015 0.000 0.238 484 A C -2.016 175.705 177.584 0.229 0.000 1.070 484 A CA -1.152 51.020 52.037 0.226 0.000 0.770 484 A CB -1.561 17.624 19.000 0.309 0.000 1.008 484 A HN 0.417 nan 8.150 nan 0.000 0.497 485 P HA 0.159 nan 4.420 nan 0.000 0.258 485 P C 1.130 178.432 177.300 0.003 0.000 1.172 485 P CA 2.127 65.269 63.100 0.069 0.000 0.762 485 P CB 0.381 32.111 31.700 0.050 0.000 0.764 486 G N 1.770 110.534 108.800 -0.060 0.000 2.320 486 G HA2 -0.294 3.657 3.960 -0.015 0.000 0.242 486 G HA3 -0.294 3.657 3.960 -0.015 0.000 0.242 486 G C 0.063 174.823 174.900 -0.233 0.000 1.033 486 G CA -0.299 44.688 45.100 -0.188 0.000 0.620 486 G HN 0.457 nan 8.290 nan 0.000 0.517 487 Y N 1.170 121.491 120.300 0.035 0.000 2.295 487 Y HA 0.612 5.153 4.550 -0.015 0.000 0.331 487 Y C 1.101 177.020 175.900 0.031 0.000 1.311 487 Y CA 0.320 58.449 58.100 0.049 0.000 1.430 487 Y CB 1.224 39.724 38.460 0.067 0.000 1.339 487 Y HN 0.224 nan 8.280 nan 0.000 0.552 488 S N 0.460 116.317 115.700 0.263 0.000 2.593 488 S HA 0.404 4.865 4.470 -0.015 0.000 0.297 488 S C -0.680 173.979 174.600 0.098 0.000 1.112 488 S CA -0.993 57.296 58.200 0.148 0.000 1.043 488 S CB 0.547 63.868 63.200 0.202 0.000 1.054 488 S HN 0.542 nan 8.310 nan 0.000 0.516 489 K N 2.015 122.418 120.400 0.005 0.000 2.230 489 K HA 0.232 4.543 4.320 -0.015 0.000 0.253 489 K C -0.045 176.629 176.600 0.122 0.000 1.008 489 K CA -0.508 55.813 56.287 0.056 0.000 0.910 489 K CB 0.180 32.682 32.500 0.005 0.000 0.994 489 K HN 0.496 nan 8.250 nan 0.000 0.495 490 I N 2.831 123.526 120.570 0.208 0.000 2.556 490 I HA -0.052 4.109 4.170 -0.015 0.000 0.284 490 I C 1.178 177.326 176.117 0.052 0.000 1.114 490 I CA 0.607 61.966 61.300 0.098 0.000 1.418 490 I CB 0.511 38.506 38.000 -0.008 0.000 1.394 490 I HN 0.576 nan 8.210 nan 0.000 0.552 491 K N 5.109 125.554 120.400 0.074 0.000 2.436 491 K HA 0.312 4.623 4.320 -0.015 0.000 0.198 491 K C 0.252 176.975 176.600 0.205 0.000 1.174 491 K CA 0.420 56.760 56.287 0.087 0.000 0.951 491 K CB 0.925 33.447 32.500 0.038 0.000 1.040 491 K HN 0.611 nan 8.250 nan 0.000 0.536 492 M N -0.285 119.463 119.600 0.246 0.000 2.572 492 M HA 0.429 4.900 4.480 -0.015 0.000 0.299 492 M C -1.820 174.699 176.300 0.364 0.000 1.205 492 M CA -0.732 54.769 55.300 0.335 0.000 0.876 492 M CB 2.395 35.242 32.600 0.411 0.000 1.728 492 M HN -0.034 nan 8.290 nan 0.000 0.458 493 F N 4.735 124.776 119.950 0.152 0.000 2.553 493 F HA 0.387 4.905 4.527 -0.015 0.000 0.335 493 F C -1.851 174.061 175.800 0.186 0.000 1.148 493 F CA -0.692 57.406 58.000 0.164 0.000 0.963 493 F CB 1.147 40.209 39.000 0.104 0.000 1.217 493 F HN 0.715 nan 8.300 nan 0.000 0.441 494 W N 9.097 130.630 121.300 0.388 0.000 2.295 494 W HA 0.350 5.001 4.660 -0.015 0.000 0.333 494 W C -1.108 175.450 176.519 0.066 0.000 0.990 494 W CA -0.983 56.442 57.345 0.132 0.000 1.453 494 W CB 0.857 30.427 29.460 0.183 0.000 1.263 494 W HN 0.494 nan 8.180 nan 0.000 0.380 495 K N 4.135 124.597 120.400 0.104 0.000 2.174 495 K HA 0.117 4.429 4.320 -0.015 0.000 0.275 495 K C -1.351 175.399 176.600 0.250 0.000 1.015 495 K CA -0.715 55.547 56.287 -0.042 0.000 0.933 495 K CB 1.801 34.051 32.500 -0.417 0.000 1.025 495 K HN 0.316 nan 8.250 nan 0.000 0.463 496 Y N 1.725 122.062 120.300 0.062 0.000 2.464 496 Y HA 0.333 4.875 4.550 -0.015 0.000 0.326 496 Y C 0.159 176.015 175.900 -0.073 0.000 0.969 496 Y CA 0.475 58.608 58.100 0.055 0.000 1.270 496 Y CB 0.741 39.214 38.460 0.021 0.000 1.103 496 Y HN 0.925 nan 8.280 nan 0.000 0.491 497 G N 2.867 111.581 108.800 -0.143 0.000 2.757 497 G HA2 0.233 4.184 3.960 -0.015 0.000 0.638 497 G HA3 0.233 4.184 3.960 -0.015 0.000 0.638 497 G C -0.155 174.629 174.900 -0.194 0.000 1.344 497 G CA -0.367 44.637 45.100 -0.160 0.000 0.855 497 G HN 1.533 nan 8.290 nan 0.000 0.537 498 G N -1.142 107.526 108.800 -0.220 0.000 4.341 498 G HA2 0.715 4.666 3.960 -0.015 0.000 0.252 498 G HA3 0.715 4.666 3.960 -0.015 0.000 0.252 498 G C -1.417 173.330 174.900 -0.255 0.000 2.181 498 G CA 0.741 45.679 45.100 -0.270 0.000 0.602 498 G HN 0.773 nan 8.290 nan 0.000 0.346 499 P HA 0.071 nan 4.420 nan 0.000 0.268 499 P C 0.909 178.091 177.300 -0.197 0.000 1.248 499 P CA 0.250 63.219 63.100 -0.219 0.000 0.851 499 P CB 0.342 31.939 31.700 -0.172 0.000 1.238 500 H N 0.310 119.199 119.070 -0.302 0.000 2.466 500 H HA -0.083 4.464 4.556 -0.015 0.000 0.297 500 H C 1.846 176.839 175.328 -0.558 0.000 1.113 500 H CA 0.540 56.288 56.048 -0.501 0.000 1.273 500 H CB -0.421 28.957 29.762 -0.639 0.000 1.371 500 H HN 0.105 nan 8.280 nan 0.000 0.528 501 L N -0.485 120.561 121.223 -0.295 0.000 2.275 501 L HA -0.070 4.262 4.340 -0.015 0.000 0.215 501 L C 2.434 179.137 176.870 -0.279 0.000 1.119 501 L CA 1.028 55.663 54.840 -0.342 0.000 0.790 501 L CB 0.104 41.895 42.059 -0.447 0.000 0.919 501 L HN 0.324 nan 8.230 nan 0.000 0.443 502 G N -2.112 106.542 108.800 -0.244 0.000 3.192 502 G HA2 0.005 3.957 3.960 -0.015 0.000 0.239 502 G HA3 0.005 3.957 3.960 -0.015 0.000 0.239 502 G C 1.217 175.991 174.900 -0.211 0.000 1.084 502 G CA 0.731 45.692 45.100 -0.232 0.000 0.784 502 G HN 0.349 nan 8.290 nan 0.000 0.540 503 T N -3.421 110.998 114.554 -0.224 0.000 2.975 503 T HA 0.390 4.732 4.350 -0.015 0.000 0.261 503 T C 1.286 175.839 174.700 -0.246 0.000 0.984 503 T CA -0.217 61.754 62.100 -0.215 0.000 0.911 503 T CB 0.318 69.057 68.868 -0.216 0.000 1.127 503 T HN -0.093 nan 8.240 nan 0.000 0.514 504 M N 2.772 122.170 119.600 -0.336 0.000 2.330 504 M HA 0.482 4.954 4.480 -0.015 0.000 0.218 504 M C 0.506 176.690 176.300 -0.193 0.000 0.801 504 M CA -0.176 54.916 55.300 -0.347 0.000 1.764 504 M CB 0.214 32.395 32.600 -0.699 0.000 1.138 504 M HN 0.318 nan 8.290 nan 0.000 0.873 505 T N -2.060 112.431 114.554 -0.105 0.000 2.885 505 T HA 0.703 5.044 4.350 -0.015 0.000 0.285 505 T C 0.121 174.815 174.700 -0.010 0.000 1.019 505 T CA -0.348 61.729 62.100 -0.039 0.000 1.010 505 T CB 1.439 70.303 68.868 -0.007 0.000 1.022 505 T HN 0.871 nan 8.240 nan 0.000 0.466 506 A N 1.992 124.789 122.820 -0.039 0.000 2.311 506 A HA -0.182 4.129 4.320 -0.015 0.000 0.284 506 A C 1.626 179.198 177.584 -0.020 0.000 1.409 506 A CA 1.154 53.161 52.037 -0.050 0.000 0.764 506 A CB -2.483 16.486 19.000 -0.051 0.000 1.095 506 A HN 1.887 nan 8.150 nan 0.000 0.369 507 T N -1.702 112.833 114.554 -0.033 0.000 2.996 507 T HA -0.197 4.145 4.350 -0.015 0.000 0.271 507 T C 1.437 176.132 174.700 -0.008 0.000 1.126 507 T CA 1.385 63.489 62.100 0.006 0.000 1.103 507 T CB -0.413 68.357 68.868 -0.163 0.000 0.870 507 T HN 0.612 nan 8.240 nan 0.000 0.528 508 N N 2.221 120.893 118.700 -0.046 0.000 2.272 508 N HA -0.113 4.618 4.740 -0.015 0.000 0.185 508 N C 2.106 177.599 175.510 -0.029 0.000 1.014 508 N CA 1.443 54.475 53.050 -0.030 0.000 0.870 508 N CB -0.354 38.129 38.487 -0.007 0.000 0.975 508 N HN 0.775 nan 8.380 nan 0.000 0.433 509 R N -0.600 119.868 120.500 -0.054 0.000 2.148 509 R HA -0.092 4.239 4.340 -0.015 0.000 0.227 509 R C 1.316 177.470 176.300 -0.243 0.000 1.103 509 R CA 1.006 57.017 56.100 -0.148 0.000 0.983 509 R CB -0.805 29.362 30.300 -0.221 0.000 0.874 509 R HN 0.239 nan 8.270 nan 0.000 0.451 510 Y N 1.370 121.532 120.300 -0.231 0.000 2.352 510 Y HA 0.014 4.555 4.550 -0.015 0.000 0.292 510 Y C 2.736 178.437 175.900 -0.332 0.000 1.136 510 Y CA 1.179 59.107 58.100 -0.286 0.000 1.227 510 Y CB -0.098 38.221 38.460 -0.234 0.000 0.991 510 Y HN 0.256 nan 8.280 nan 0.000 0.545 511 A N 0.059 122.792 122.820 -0.145 0.000 1.898 511 A HA -0.110 4.201 4.320 -0.015 0.000 0.214 511 A C 2.132 179.692 177.584 -0.039 0.000 1.183 511 A CA 1.162 53.075 52.037 -0.206 0.000 0.622 511 A CB -0.311 18.671 19.000 -0.030 0.000 0.824 511 A HN 0.317 nan 8.150 nan 0.000 0.444 512 K N 0.013 120.403 120.400 -0.018 0.000 2.097 512 K HA -0.176 4.135 4.320 -0.015 0.000 0.206 512 K C 2.187 178.782 176.600 -0.008 0.000 1.049 512 K CA 1.760 58.062 56.287 0.025 0.000 0.933 512 K CB -0.470 32.033 32.500 0.005 0.000 0.717 512 K HN 0.800 nan 8.250 nan 0.000 0.442 513 M N -0.947 118.561 119.600 -0.153 0.000 2.149 513 M HA -0.188 4.283 4.480 -0.015 0.000 0.261 513 M C 1.499 177.738 176.300 -0.102 0.000 1.064 513 M CA 1.761 56.937 55.300 -0.207 0.000 1.102 513 M CB -0.953 31.392 32.600 -0.425 0.000 1.369 513 M HN -0.002 nan 8.290 nan 0.000 0.408 514 Y N 2.367 122.640 120.300 -0.045 0.000 2.365 514 Y HA -0.163 4.378 4.550 -0.015 0.000 0.287 514 Y C 2.629 178.602 175.900 0.123 0.000 1.162 514 Y CA 1.802 59.921 58.100 0.033 0.000 1.260 514 Y CB -0.637 37.806 38.460 -0.029 0.000 0.976 514 Y HN 0.561 nan 8.280 nan 0.000 0.548 515 T N -3.464 111.251 114.554 0.268 0.000 3.107 515 T HA -0.020 4.321 4.350 -0.015 0.000 0.249 515 T C 0.448 175.246 174.700 0.164 0.000 1.096 515 T CA -0.203 62.026 62.100 0.215 0.000 1.012 515 T CB -0.417 68.564 68.868 0.188 0.000 0.977 515 T HN 0.243 nan 8.240 nan 0.000 0.527 516 H N 3.217 122.334 119.070 0.079 0.000 2.964 516 H HA 0.037 4.584 4.556 -0.015 0.000 0.328 516 H C 0.564 175.938 175.328 0.076 0.000 1.030 516 H CA 0.634 56.713 56.048 0.052 0.000 1.445 516 H CB 1.010 30.776 29.762 0.006 0.000 1.449 516 H HN 0.342 nan 8.280 nan 0.000 0.581 517 D N 2.015 122.258 120.400 -0.263 0.000 2.378 517 D HA -0.158 4.473 4.640 -0.015 0.000 0.227 517 D C 1.556 177.885 176.300 0.048 0.000 1.012 517 D CA 0.798 54.759 54.000 -0.065 0.000 0.905 517 D CB -0.188 40.557 40.800 -0.091 0.000 0.895 517 D HN 0.402 nan 8.370 nan 0.000 0.532 518 S N -0.342 115.469 115.700 0.185 0.000 2.461 518 S HA 0.003 4.465 4.470 -0.015 0.000 0.228 518 S C 1.097 175.813 174.600 0.193 0.000 1.005 518 S CA -0.387 57.954 58.200 0.235 0.000 0.942 518 S CB -0.493 62.918 63.200 0.352 0.000 0.776 518 S HN 0.246 nan 8.310 nan 0.000 0.514 519 L N 2.566 123.922 121.223 0.221 0.000 2.385 519 L HA 0.259 4.590 4.340 -0.015 0.000 0.285 519 L C 0.993 178.005 176.870 0.237 0.000 1.125 519 L CA -0.173 54.790 54.840 0.206 0.000 0.890 519 L CB 0.552 42.737 42.059 0.211 0.000 1.251 519 L HN 0.392 nan 8.230 nan 0.000 0.445 520 E N 3.070 123.423 120.200 0.254 0.000 2.285 520 E HA -0.047 4.295 4.350 -0.015 0.000 0.194 520 E C -0.361 176.519 176.600 0.466 0.000 0.997 520 E CA 0.711 57.301 56.400 0.317 0.000 0.845 520 E CB 0.400 30.269 29.700 0.283 0.000 0.782 520 E HN 0.308 nan 8.360 nan 0.000 0.491 521 F N 0.013 120.075 119.950 0.187 0.000 2.650 521 F HA 0.329 4.848 4.527 -0.015 0.000 0.310 521 F C -1.774 174.076 175.800 0.083 0.000 1.112 521 F CA -1.211 56.846 58.000 0.096 0.000 0.986 521 F CB 1.546 40.631 39.000 0.142 0.000 1.285 521 F HN -0.411 nan 8.300 nan 0.000 0.440 522 V N 5.735 125.248 119.914 -0.669 0.000 2.577 522 V HA 0.683 4.795 4.120 -0.015 0.000 0.303 522 V C -1.102 174.446 176.094 -0.910 0.000 1.042 522 V CA -0.802 61.180 62.300 -0.529 0.000 0.872 522 V CB 1.812 33.549 31.823 -0.143 0.000 0.998 522 V HN 0.640 nan 8.190 nan 0.000 0.423 523 V N 2.992 122.473 119.914 -0.722 0.000 2.680 523 V HA 0.681 4.793 4.120 -0.015 0.000 0.309 523 V C -0.087 175.782 176.094 -0.375 0.000 1.052 523 V CA -0.468 61.438 62.300 -0.656 0.000 0.908 523 V CB 2.135 33.443 31.823 -0.858 0.000 1.001 523 V HN 0.825 nan 8.190 nan 0.000 0.431 524 S N 3.077 118.603 115.700 -0.290 0.000 2.659 524 S HA 0.414 4.875 4.470 -0.015 0.000 0.312 524 S C -0.703 173.826 174.600 -0.118 0.000 1.114 524 S CA -0.540 57.553 58.200 -0.179 0.000 1.063 524 S CB 1.123 64.189 63.200 -0.222 0.000 0.996 524 S HN 0.829 nan 8.310 nan 0.000 0.478 525 Q N 3.932 123.735 119.800 0.005 0.000 2.466 525 Q HA 0.575 4.907 4.340 -0.015 0.000 0.242 525 Q C -0.960 174.906 176.000 -0.223 0.000 1.046 525 Q CA -0.229 55.572 55.803 -0.004 0.000 0.841 525 Q CB 0.444 29.348 28.738 0.275 0.000 1.193 525 Q HN 0.673 nan 8.270 nan 0.000 0.508 526 S N 2.641 118.203 115.700 -0.231 0.000 2.806 526 S HA 0.524 4.985 4.470 -0.015 0.000 0.306 526 S C 0.548 174.966 174.600 -0.303 0.000 1.167 526 S CA -0.722 57.306 58.200 -0.287 0.000 0.847 526 S CB 0.999 64.073 63.200 -0.210 0.000 1.216 526 S HN 0.654 nan 8.310 nan 0.000 0.532 527 I N -0.767 119.578 120.570 -0.374 0.000 2.947 527 I HA 0.210 4.371 4.170 -0.015 0.000 0.263 527 I C -0.180 175.529 176.117 -0.681 0.000 1.130 527 I CA 0.505 61.406 61.300 -0.664 0.000 1.448 527 I CB 0.285 37.578 38.000 -1.179 0.000 1.222 527 I HN 0.318 nan 8.210 nan 0.000 0.453 528 W N 0.511 121.746 121.300 -0.108 0.000 2.606 528 W HA 0.278 4.929 4.660 -0.015 0.000 0.332 528 W C -0.726 175.737 176.519 -0.093 0.000 1.052 528 W CA -1.046 56.253 57.345 -0.076 0.000 1.223 528 W CB 1.250 30.656 29.460 -0.091 0.000 1.383 528 W HN -0.159 nan 8.180 nan 0.000 0.524 529 F N 4.683 124.609 119.950 -0.040 0.000 2.566 529 F HA 0.124 4.642 4.527 -0.015 0.000 0.349 529 F C 0.358 176.021 175.800 -0.228 0.000 1.245 529 F CA 0.283 58.102 58.000 -0.301 0.000 1.169 529 F CB -0.265 38.347 39.000 -0.646 0.000 1.470 529 F HN 0.346 nan 8.300 nan 0.000 0.634 530 E N 2.162 122.131 120.200 -0.385 0.000 2.449 530 E HA 0.638 4.979 4.350 -0.015 0.000 0.278 530 E C 0.583 177.014 176.600 -0.283 0.000 1.059 530 E CA -0.849 55.370 56.400 -0.301 0.000 0.854 530 E CB 0.411 30.038 29.700 -0.122 0.000 1.465 530 E HN 0.526 nan 8.360 nan 0.000 0.462 531 G N 1.260 109.964 108.800 -0.160 0.000 2.692 531 G HA2 -0.459 3.493 3.960 -0.015 0.000 0.339 531 G HA3 -0.459 3.493 3.960 -0.015 0.000 0.339 531 G C 0.719 175.598 174.900 -0.035 0.000 1.226 531 G CA 1.063 46.118 45.100 -0.076 0.000 0.979 531 G HN 0.706 nan 8.290 nan 0.000 0.549 532 E N 0.332 120.482 120.200 -0.083 0.000 2.435 532 E HA 0.187 4.528 4.350 -0.015 0.000 0.195 532 E C 2.676 179.210 176.600 -0.110 0.000 1.029 532 E CA 0.511 56.900 56.400 -0.018 0.000 0.865 532 E CB 0.056 29.691 29.700 -0.108 0.000 0.833 532 E HN 0.325 nan 8.360 nan 0.000 0.510 533 V N 1.582 121.325 119.914 -0.284 0.000 2.282 533 V HA -0.214 3.897 4.120 -0.015 0.000 0.249 533 V C -1.029 174.775 176.094 -0.483 0.000 1.057 533 V CA 1.753 63.809 62.300 -0.408 0.000 1.032 533 V CB -1.385 30.132 31.823 -0.511 0.000 0.645 533 V HN 0.208 nan 8.190 nan 0.000 0.447 534 P HA -0.023 nan 4.420 nan 0.000 0.259 534 P C 0.636 177.724 177.300 -0.353 0.000 1.307 534 P CA 1.093 63.879 63.100 -0.524 0.000 0.768 534 P CB -0.361 30.910 31.700 -0.716 0.000 1.199 535 F N -1.336 118.430 119.950 -0.307 0.000 2.724 535 F HA 0.330 4.848 4.527 -0.016 0.000 0.306 535 F C 1.546 177.161 175.800 -0.309 0.000 1.100 535 F CA -0.356 57.407 58.000 -0.395 0.000 1.255 535 F CB -0.215 38.169 39.000 -1.025 0.000 1.072 535 F HN -0.207 nan 8.300 nan 0.000 0.589 536 A N 0.313 123.082 122.820 -0.085 0.000 2.346 536 A HA 0.166 4.477 4.320 -0.015 0.000 0.252 536 A C 0.865 178.433 177.584 -0.026 0.000 1.089 536 A CA -0.100 51.863 52.037 -0.124 0.000 0.797 536 A CB 0.180 19.056 19.000 -0.206 0.000 1.047 536 A HN 0.201 nan 8.150 nan 0.000 0.494 537 D N -0.576 119.673 120.400 -0.252 0.000 2.277 537 D HA 0.133 4.764 4.640 -0.015 0.000 0.209 537 D C 0.091 176.325 176.300 -0.110 0.000 0.970 537 D CA 1.093 54.888 54.000 -0.343 0.000 0.874 537 D CB 0.249 40.439 40.800 -1.017 0.000 0.982 537 D HN 0.294 nan 8.370 nan 0.000 0.504 538 I N 1.362 121.828 120.570 -0.173 0.000 2.569 538 I HA 0.337 4.498 4.170 -0.015 0.000 0.290 538 I C -0.565 175.460 176.117 -0.154 0.000 1.088 538 I CA -0.578 60.683 61.300 -0.065 0.000 1.047 538 I CB 2.370 40.380 38.000 0.016 0.000 1.237 538 I HN -0.246 nan 8.210 nan 0.000 0.421 539 I N 6.460 126.947 120.570 -0.138 0.000 2.406 539 I HA 0.432 4.594 4.170 -0.015 0.000 0.290 539 I C -0.650 175.332 176.117 -0.224 0.000 0.999 539 I CA -0.592 60.587 61.300 -0.200 0.000 1.124 539 I CB 1.989 39.837 38.000 -0.253 0.000 1.289 539 I HN 0.223 nan 8.210 nan 0.000 0.441 540 L N 7.841 128.946 121.223 -0.198 0.000 2.305 540 L HA 0.491 4.822 4.340 -0.015 0.000 0.284 540 L C -2.518 174.286 176.870 -0.111 0.000 1.013 540 L CA -1.936 52.773 54.840 -0.218 0.000 0.819 540 L CB 1.552 43.614 42.059 0.006 0.000 1.227 540 L HN 0.252 nan 8.230 nan 0.000 0.417 541 P HA 0.208 nan 4.420 nan 0.000 0.276 541 P C -0.794 176.565 177.300 0.099 0.000 1.264 541 P CA -0.084 63.005 63.100 -0.019 0.000 0.769 541 P CB 1.150 32.841 31.700 -0.015 0.000 0.840 542 A N 3.300 126.075 122.820 -0.075 0.000 2.320 542 A HA 0.641 4.952 4.320 -0.015 0.000 0.334 542 A C 0.418 177.900 177.584 -0.168 0.000 1.147 542 A CA -0.477 51.502 52.037 -0.096 0.000 0.820 542 A CB 0.516 19.397 19.000 -0.198 0.000 1.218 542 A HN 0.716 nan 8.150 nan 0.000 0.482 543 C N 0.464 119.701 119.300 -0.105 0.000 2.328 543 C HA 0.898 5.349 4.460 -0.015 0.000 0.378 543 C C 1.025 175.951 174.990 -0.106 0.000 1.249 543 C CA 0.082 59.031 59.018 -0.115 0.000 2.204 543 C CB 0.403 28.126 27.740 -0.028 0.000 2.218 543 C HN 1.114 nan 8.230 nan 0.000 0.564 544 T N -0.291 114.236 114.554 -0.046 0.000 2.788 544 T HA 0.231 4.572 4.350 -0.015 0.000 0.280 544 T C 1.138 175.941 174.700 0.172 0.000 0.984 544 T CA 0.062 62.233 62.100 0.119 0.000 0.972 544 T CB 0.381 69.458 68.868 0.349 0.000 1.039 544 T HN 0.891 nan 8.240 nan 0.000 0.530 545 N N -0.103 118.732 118.700 0.224 0.000 2.520 545 N HA -0.077 4.654 4.740 -0.015 0.000 0.185 545 N C 0.955 176.440 175.510 -0.042 0.000 1.068 545 N CA 0.677 53.773 53.050 0.078 0.000 0.911 545 N CB -0.518 37.984 38.487 0.025 0.000 0.961 545 N HN 0.589 nan 8.380 nan 0.000 0.446 546 F N 1.032 120.998 119.950 0.026 0.000 2.780 546 F HA 0.174 4.693 4.527 -0.015 0.000 0.299 546 F C 1.272 177.026 175.800 -0.077 0.000 1.146 546 F CA 0.321 58.307 58.000 -0.023 0.000 1.428 546 F CB 0.176 39.189 39.000 0.022 0.000 1.115 546 F HN 0.068 nan 8.300 nan 0.000 0.583 547 E N 0.188 120.438 120.200 0.083 0.000 2.548 547 E HA 0.171 4.513 4.350 -0.015 0.000 0.206 547 E C 0.240 176.804 176.600 -0.060 0.000 1.005 547 E CA -0.209 56.193 56.400 0.004 0.000 0.951 547 E CB 0.440 30.160 29.700 0.033 0.000 1.035 547 E HN 0.342 nan 8.360 nan 0.000 0.470 548 R N -0.895 119.541 120.500 -0.105 0.000 2.752 548 R HA 0.440 4.772 4.340 -0.015 0.000 0.271 548 R C -1.641 174.573 176.300 -0.143 0.000 1.026 548 R CA -1.029 55.020 56.100 -0.086 0.000 0.901 548 R CB 0.591 30.931 30.300 0.067 0.000 1.243 548 R HN -0.111 nan 8.270 nan 0.000 0.463 549 W N 0.831 122.198 121.300 0.112 0.000 2.365 549 W HA 0.488 5.140 4.660 -0.014 0.000 0.316 549 W C 0.056 176.649 176.519 0.124 0.000 1.164 549 W CA 0.510 57.936 57.345 0.135 0.000 1.204 549 W CB 1.149 30.724 29.460 0.191 0.000 1.213 549 W HN 0.493 nan 8.180 nan 0.000 0.539 550 D N 1.329 121.956 120.400 0.378 0.000 2.768 550 D HA 0.509 5.140 4.640 -0.015 0.000 0.327 550 D C -1.767 174.703 176.300 0.283 0.000 1.302 550 D CA -0.707 53.445 54.000 0.253 0.000 0.897 550 D CB 1.963 42.846 40.800 0.139 0.000 1.420 550 D HN 0.365 nan 8.370 nan 0.000 0.494 551 I N 0.364 121.048 120.570 0.189 0.000 2.827 551 I HA 0.586 4.747 4.170 -0.015 0.000 0.298 551 I C -1.381 174.833 176.117 0.163 0.000 1.235 551 I CA -0.055 61.418 61.300 0.288 0.000 1.021 551 I CB 1.660 39.944 38.000 0.473 0.000 1.259 551 I HN 0.594 nan 8.210 nan 0.000 0.427 552 S N 4.186 120.045 115.700 0.265 0.000 2.661 552 S HA 0.518 4.979 4.470 -0.015 0.000 0.268 552 S C -1.418 173.341 174.600 0.266 0.000 1.162 552 S CA -0.869 57.456 58.200 0.208 0.000 0.817 552 S CB 1.816 64.978 63.200 -0.063 0.000 1.141 552 S HN 0.797 nan 8.310 nan 0.000 0.477 553 E N 0.017 120.416 120.200 0.333 0.000 2.266 553 E HA 0.479 4.820 4.350 -0.015 0.000 0.268 553 E C -1.370 175.603 176.600 0.622 0.000 0.879 553 E CA -0.932 55.645 56.400 0.294 0.000 0.762 553 E CB 1.102 30.875 29.700 0.122 0.000 1.199 553 E HN 0.526 nan 8.360 nan 0.000 0.422 554 F N 3.761 123.904 119.950 0.322 0.000 2.514 554 F HA 0.019 4.537 4.527 -0.015 0.000 0.399 554 F C 0.998 177.006 175.800 0.347 0.000 1.011 554 F CA 1.231 59.395 58.000 0.273 0.000 1.109 554 F CB -0.749 38.362 39.000 0.186 0.000 0.980 554 F HN 0.752 nan 8.300 nan 0.000 0.538 555 A N 3.707 126.991 122.820 0.773 0.000 2.910 555 A HA -0.340 3.972 4.320 -0.015 0.000 0.267 555 A C 0.926 178.954 177.584 0.741 0.000 1.310 555 A CA 1.106 53.514 52.037 0.618 0.000 0.934 555 A CB -2.566 16.649 19.000 0.358 0.000 1.057 555 A HN 0.781 nan 8.150 nan 0.000 0.742 556 N N -0.203 118.959 118.700 0.769 0.000 2.402 556 N HA 0.269 5.000 4.740 -0.015 0.000 0.259 556 N C 0.907 176.568 175.510 0.252 0.000 1.167 556 N CA 0.416 53.770 53.050 0.506 0.000 0.949 556 N CB 0.267 39.028 38.487 0.457 0.000 1.212 556 N HN 0.664 nan 8.380 nan 0.000 0.493 557 C N 2.714 122.090 119.300 0.126 0.000 2.568 557 C HA 0.258 4.709 4.460 -0.015 0.000 0.284 557 C C 1.465 176.190 174.990 -0.441 0.000 1.338 557 C CA 1.187 59.945 59.018 -0.433 0.000 1.724 557 C CB -0.969 26.809 27.740 0.065 0.000 2.131 557 C HN 0.883 nan 8.230 nan 0.000 0.513 558 S N -1.048 114.538 115.700 -0.190 0.000 3.426 558 S HA 0.084 4.546 4.470 -0.015 0.000 0.630 558 S C 1.141 175.531 174.600 -0.351 0.000 2.670 558 S CA 2.256 60.297 58.200 -0.264 0.000 3.374 558 S CB -1.741 61.390 63.200 -0.114 0.000 0.296 558 S HN 2.640 nan 8.310 nan 0.000 1.445 559 G N 0.558 109.094 108.800 -0.441 0.000 2.620 559 G HA2 -0.374 3.577 3.960 -0.015 0.000 0.315 559 G HA3 -0.374 3.577 3.960 -0.015 0.000 0.315 559 G C 0.670 175.296 174.900 -0.457 0.000 1.179 559 G CA 1.252 46.139 45.100 -0.355 0.000 0.971 559 G HN 1.442 nan 8.290 nan 0.000 0.544 560 Y N 1.262 121.531 120.300 -0.053 0.000 2.578 560 Y HA 0.458 4.999 4.550 -0.014 0.000 0.297 560 Y C 1.390 177.241 175.900 -0.082 0.000 1.176 560 Y CA 0.573 58.639 58.100 -0.056 0.000 1.315 560 Y CB 0.233 38.657 38.460 -0.060 0.000 1.031 560 Y HN 0.255 nan 8.280 nan 0.000 0.524 561 I N 0.583 121.121 120.570 -0.053 0.000 2.926 561 I HA 0.245 4.406 4.170 -0.015 0.000 0.295 561 I C -2.764 173.122 176.117 -0.384 0.000 1.463 561 I CA -2.015 59.190 61.300 -0.159 0.000 0.892 561 I CB 0.858 38.832 38.000 -0.043 0.000 1.874 561 I HN -0.241 nan 8.210 nan 0.000 0.620 562 P HA -0.031 nan 4.420 nan 0.000 0.262 562 P C -0.150 176.835 177.300 -0.526 0.000 1.182 562 P CA 0.610 63.186 63.100 -0.874 0.000 0.761 562 P CB 0.247 31.211 31.700 -1.227 0.000 0.795 563 D N 1.530 121.716 120.400 -0.356 0.000 2.708 563 D HA -0.209 4.423 4.640 -0.015 0.000 0.236 563 D C 0.528 176.317 176.300 -0.852 0.000 1.146 563 D CA 1.052 54.706 54.000 -0.577 0.000 0.662 563 D CB -1.661 38.906 40.800 -0.389 0.000 1.059 563 D HN 0.644 nan 8.370 nan 0.000 0.428 564 N N -0.506 117.907 118.700 -0.478 0.000 2.521 564 N HA -0.154 4.578 4.740 -0.015 0.000 0.188 564 N C 1.641 177.024 175.510 -0.212 0.000 1.146 564 N CA 0.323 53.168 53.050 -0.343 0.000 0.893 564 N CB -0.455 37.928 38.487 -0.173 0.000 0.975 564 N HN 0.558 nan 8.380 nan 0.000 0.451 565 Y N -0.259 120.078 120.300 0.061 0.000 2.616 565 Y HA -0.016 4.525 4.550 -0.015 0.000 0.296 565 Y C 1.787 177.715 175.900 0.046 0.000 1.154 565 Y CA 0.052 58.209 58.100 0.095 0.000 1.325 565 Y CB -0.707 37.858 38.460 0.175 0.000 1.007 565 Y HN 0.316 nan 8.280 nan 0.000 0.542 566 Q N 0.766 120.426 119.800 -0.233 0.000 2.515 566 Q HA 0.038 4.369 4.340 -0.015 0.000 0.214 566 Q C 1.176 177.137 176.000 -0.065 0.000 0.971 566 Q CA 0.612 56.379 55.803 -0.060 0.000 0.952 566 Q CB -0.327 28.332 28.738 -0.131 0.000 0.999 566 Q HN 0.635 nan 8.270 nan 0.000 0.524 567 L N 0.071 121.242 121.223 -0.087 0.000 2.341 567 L HA 0.096 4.427 4.340 -0.015 0.000 0.214 567 L C 0.633 177.433 176.870 -0.116 0.000 1.115 567 L CA -0.205 54.575 54.840 -0.100 0.000 0.820 567 L CB 0.295 42.292 42.059 -0.103 0.000 0.944 567 L HN 0.353 nan 8.230 nan 0.000 0.452 568 C N -0.438 118.775 119.300 -0.145 0.000 2.335 568 C HA 0.201 4.652 4.460 -0.015 0.000 0.363 568 C C 1.731 176.733 174.990 0.021 0.000 1.198 568 C CA -0.936 57.949 59.018 -0.221 0.000 2.279 568 C CB 0.880 28.272 27.740 -0.580 0.000 2.334 568 C HN 0.337 nan 8.230 nan 0.000 0.559 569 N N 0.095 118.853 118.700 0.098 0.000 2.457 569 N HA 0.016 4.748 4.740 -0.015 0.000 0.180 569 N C -0.212 175.319 175.510 0.037 0.000 1.050 569 N CA 0.978 54.153 53.050 0.208 0.000 0.906 569 N CB -0.083 38.486 38.487 0.136 0.000 0.968 569 N HN 0.748 nan 8.380 nan 0.000 0.445 570 H N -1.438 117.822 119.070 0.316 0.000 3.046 570 H HA 0.374 4.921 4.556 -0.015 0.000 0.361 570 H C -0.532 174.920 175.328 0.206 0.000 1.235 570 H CA -0.712 55.514 56.048 0.296 0.000 1.146 570 H CB 1.368 31.327 29.762 0.329 0.000 1.859 570 H HN -0.219 nan 8.280 nan 0.000 0.548 571 R N 1.586 122.236 120.500 0.249 0.000 2.205 571 R HA 0.395 4.726 4.340 -0.015 0.000 0.342 571 R C -0.988 175.372 176.300 0.100 0.000 1.058 571 R CA -0.526 55.657 56.100 0.138 0.000 0.904 571 R CB 0.699 30.988 30.300 -0.018 0.000 1.089 571 R HN 0.209 nan 8.270 nan 0.000 0.471 572 V N 6.253 126.315 119.914 0.247 0.000 2.357 572 V HA 0.347 4.459 4.120 -0.015 0.000 0.284 572 V C 0.224 176.435 176.094 0.195 0.000 1.018 572 V CA -0.600 61.835 62.300 0.225 0.000 0.841 572 V CB 1.526 33.562 31.823 0.356 0.000 0.991 572 V HN 0.637 nan 8.190 nan 0.000 0.437 573 I N 5.197 125.852 120.570 0.142 0.000 2.312 573 I HA 0.495 4.656 4.170 -0.015 0.000 0.290 573 I C 0.278 176.651 176.117 0.428 0.000 1.008 573 I CA 0.145 61.509 61.300 0.105 0.000 1.226 573 I CB 1.477 39.422 38.000 -0.092 0.000 1.371 573 I HN 0.711 nan 8.210 nan 0.000 0.468 574 S N 6.316 122.260 115.700 0.407 0.000 2.570 574 S HA 0.638 5.099 4.470 -0.015 0.000 0.286 574 S C -0.781 174.054 174.600 0.390 0.000 1.099 574 S CA -0.934 57.509 58.200 0.404 0.000 0.913 574 S CB 2.310 65.634 63.200 0.207 0.000 1.085 574 S HN 0.450 nan 8.310 nan 0.000 0.480 575 L N 1.740 123.021 121.223 0.096 0.000 2.331 575 L HA 0.359 4.691 4.340 -0.015 0.000 0.278 575 L C -0.123 176.795 176.870 0.080 0.000 1.106 575 L CA 0.319 55.200 54.840 0.069 0.000 0.824 575 L CB 0.537 42.395 42.059 -0.336 0.000 1.142 575 L HN 0.766 nan 8.230 nan 0.000 0.443 576 Q N 5.427 125.322 119.800 0.159 0.000 2.571 576 Q HA 0.453 4.784 4.340 -0.015 0.000 0.222 576 Q C -0.176 175.851 176.000 0.045 0.000 1.167 576 Q CA -0.498 55.329 55.803 0.040 0.000 0.966 576 Q CB 0.855 29.616 28.738 0.038 0.000 1.274 576 Q HN 0.858 nan 8.270 nan 0.000 0.552 577 A N 2.665 125.450 122.820 -0.059 0.000 2.462 577 A HA 0.079 4.390 4.320 -0.015 0.000 0.243 577 A C 0.176 177.385 177.584 -0.625 0.000 1.076 577 A CA -0.232 51.654 52.037 -0.252 0.000 0.773 577 A CB 0.312 19.214 19.000 -0.163 0.000 1.010 577 A HN 0.631 nan 8.150 nan 0.000 0.493 578 K N 2.663 122.192 120.400 -1.451 0.000 2.228 578 K HA 0.177 4.488 4.320 -0.015 0.000 0.284 578 K C 0.391 176.658 176.600 -0.554 0.000 1.088 578 K CA -0.393 55.279 56.287 -1.025 0.000 0.941 578 K CB -0.428 31.196 32.500 -1.460 0.000 1.158 578 K HN 0.708 nan 8.250 nan 0.000 0.438 579 C N 4.523 123.670 119.300 -0.255 0.000 2.457 579 C HA 0.044 4.496 4.460 -0.015 0.000 0.278 579 C C 1.234 176.215 174.990 -0.017 0.000 1.309 579 C CA -0.087 58.884 59.018 -0.079 0.000 1.735 579 C CB -1.051 26.731 27.740 0.070 0.000 1.992 579 C HN 0.844 nan 8.230 nan 0.000 0.493 580 I N -3.324 117.244 120.570 -0.005 0.000 3.191 580 I HA 0.545 4.707 4.170 -0.015 0.000 0.313 580 I C -1.017 175.115 176.117 0.025 0.000 1.193 580 I CA -0.775 60.551 61.300 0.045 0.000 0.968 580 I CB 0.990 39.061 38.000 0.118 0.000 1.262 580 I HN -0.242 nan 8.210 nan 0.000 0.456 581 E N 2.077 122.309 120.200 0.054 0.000 2.390 581 E HA 0.329 4.670 4.350 -0.015 0.000 0.261 581 E C -2.368 174.267 176.600 0.059 0.000 1.076 581 E CA -1.491 54.941 56.400 0.052 0.000 0.905 581 E CB 0.207 29.945 29.700 0.064 0.000 0.984 581 E HN 0.399 nan 8.360 nan 0.000 0.427 582 P HA -0.066 nan 4.420 nan 0.000 0.264 582 P C -0.437 176.900 177.300 0.063 0.000 1.183 582 P CA 0.163 63.290 63.100 0.046 0.000 0.763 582 P CB 0.423 32.148 31.700 0.042 0.000 0.807 583 V N 3.760 123.706 119.914 0.054 0.000 2.637 583 V HA 0.361 4.473 4.120 -0.015 0.000 0.296 583 V C 1.344 177.469 176.094 0.052 0.000 1.046 583 V CA 1.295 63.638 62.300 0.073 0.000 1.066 583 V CB -0.120 31.746 31.823 0.072 0.000 0.968 583 V HN 1.063 nan 8.190 nan 0.000 0.483 584 G N 4.577 113.415 108.800 0.064 0.000 2.566 584 G HA2 -0.305 3.646 3.960 -0.015 0.000 0.280 584 G HA3 -0.305 3.646 3.960 -0.015 0.000 0.280 584 G C 0.428 175.399 174.900 0.117 0.000 1.225 584 G CA 0.619 45.761 45.100 0.070 0.000 0.966 584 G HN 0.782 nan 8.290 nan 0.000 0.560 585 E N 0.679 120.978 120.200 0.165 0.000 2.423 585 E HA 0.412 4.753 4.350 -0.015 0.000 0.198 585 E C 1.202 178.045 176.600 0.406 0.000 1.038 585 E CA 0.492 57.061 56.400 0.281 0.000 1.011 585 E CB -0.184 29.710 29.700 0.324 0.000 1.118 585 E HN 0.710 nan 8.360 nan 0.000 0.451 586 S N 0.344 116.186 115.700 0.235 0.000 2.632 586 S HA 0.542 5.004 4.470 -0.015 0.000 0.267 586 S C 0.110 174.801 174.600 0.152 0.000 1.276 586 S CA -0.753 57.590 58.200 0.238 0.000 0.998 586 S CB 1.128 64.364 63.200 0.060 0.000 0.953 586 S HN 0.259 nan 8.310 nan 0.000 0.547 587 M N 0.083 119.743 119.600 0.100 0.000 2.622 587 M HA 0.535 5.006 4.480 -0.015 0.000 0.276 587 M C -0.432 175.861 176.300 -0.012 0.000 1.265 587 M CA -0.980 54.299 55.300 -0.036 0.000 0.850 587 M CB 1.703 34.149 32.600 -0.256 0.000 1.720 587 M HN 0.720 nan 8.290 nan 0.000 0.465 588 S N -0.327 115.387 115.700 0.023 0.000 2.568 588 S HA 0.057 4.518 4.470 -0.015 0.000 0.282 588 S C 0.336 174.981 174.600 0.075 0.000 1.338 588 S CA 0.018 58.269 58.200 0.085 0.000 1.045 588 S CB 0.429 63.732 63.200 0.172 0.000 0.873 588 S HN 0.762 nan 8.310 nan 0.000 0.516 589 D N 0.837 121.303 120.400 0.110 0.000 2.158 589 D HA -0.172 4.459 4.640 -0.015 0.000 0.197 589 D C 1.407 177.753 176.300 0.077 0.000 0.995 589 D CA 1.752 55.783 54.000 0.052 0.000 0.846 589 D CB -0.241 40.731 40.800 0.287 0.000 0.941 589 D HN 0.833 nan 8.370 nan 0.000 0.456 590 Y N 2.015 122.437 120.300 0.203 0.000 2.145 590 Y HA -0.192 4.349 4.550 -0.015 0.000 0.286 590 Y C 2.258 178.326 175.900 0.281 0.000 1.145 590 Y CA 1.495 59.804 58.100 0.348 0.000 1.148 590 Y CB 0.061 38.710 38.460 0.315 0.000 0.981 590 Y HN -0.201 nan 8.280 nan 0.000 0.507 591 E N 0.431 120.802 120.200 0.284 0.000 2.204 591 E HA -0.176 4.165 4.350 -0.015 0.000 0.195 591 E C 2.309 178.844 176.600 -0.108 0.000 0.990 591 E CA 1.285 57.751 56.400 0.109 0.000 0.821 591 E CB -0.287 29.459 29.700 0.076 0.000 0.750 591 E HN 0.630 nan 8.360 nan 0.000 0.477 592 I N -0.166 120.298 120.570 -0.177 0.000 2.202 592 I HA -0.293 3.868 4.170 -0.015 0.000 0.242 592 I C 2.156 178.176 176.117 -0.161 0.000 1.091 592 I CA 1.232 62.377 61.300 -0.258 0.000 1.368 592 I CB -0.383 37.480 38.000 -0.227 0.000 1.058 592 I HN 0.121 nan 8.210 nan 0.000 0.410 593 Y N 0.240 120.442 120.300 -0.162 0.000 2.242 593 Y HA -0.216 4.325 4.550 -0.015 0.000 0.291 593 Y C 2.806 178.422 175.900 -0.473 0.000 1.137 593 Y CA 0.739 58.490 58.100 -0.581 0.000 1.181 593 Y CB -0.229 37.729 38.460 -0.836 0.000 0.989 593 Y HN 0.061 nan 8.280 nan 0.000 0.527 594 R N 0.381 120.826 120.500 -0.091 0.000 2.096 594 R HA -0.196 4.135 4.340 -0.015 0.000 0.235 594 R C 2.125 178.461 176.300 0.060 0.000 1.127 594 R CA 1.311 57.459 56.100 0.080 0.000 0.968 594 R CB -0.367 30.001 30.300 0.112 0.000 0.861 594 R HN 0.330 nan 8.270 nan 0.000 0.440 595 L N -0.062 121.139 121.223 -0.037 0.000 2.072 595 L HA -0.024 4.307 4.340 -0.015 0.000 0.205 595 L C 1.646 178.491 176.870 -0.042 0.000 1.079 595 L CA 1.656 56.444 54.840 -0.087 0.000 0.752 595 L CB -0.605 41.308 42.059 -0.243 0.000 0.906 595 L HN 0.113 nan 8.230 nan 0.000 0.436 596 F N -0.111 119.845 119.950 0.011 0.000 2.146 596 F HA -0.171 4.348 4.527 -0.015 0.000 0.298 596 F C 2.511 178.431 175.800 0.200 0.000 1.096 596 F CA 1.329 59.399 58.000 0.117 0.000 1.275 596 F CB -0.612 38.440 39.000 0.086 0.000 1.008 596 F HN 0.218 nan 8.300 nan 0.000 0.480 597 A N 0.055 123.097 122.820 0.370 0.000 1.883 597 A HA -0.288 4.023 4.320 -0.015 0.000 0.217 597 A C 2.167 179.888 177.584 0.229 0.000 1.186 597 A CA 2.089 54.307 52.037 0.301 0.000 0.624 597 A CB -0.848 18.280 19.000 0.214 0.000 0.822 597 A HN 0.367 nan 8.150 nan 0.000 0.444 598 K N -0.083 120.429 120.400 0.186 0.000 2.020 598 K HA -0.203 4.108 4.320 -0.015 0.000 0.212 598 K C 1.889 178.568 176.600 0.133 0.000 1.050 598 K CA 1.976 58.348 56.287 0.142 0.000 0.929 598 K CB -0.213 32.348 32.500 0.102 0.000 0.714 598 K HN 0.436 nan 8.250 nan 0.000 0.443 599 K N 0.206 120.691 120.400 0.141 0.000 2.365 599 K HA -0.027 4.284 4.320 -0.015 0.000 0.199 599 K C 1.483 178.185 176.600 0.171 0.000 1.045 599 K CA 0.615 56.986 56.287 0.141 0.000 0.962 599 K CB 0.133 32.714 32.500 0.134 0.000 0.759 599 K HN 0.245 nan 8.250 nan 0.000 0.469 600 L N 0.336 121.681 121.223 0.204 0.000 2.667 600 L HA 0.101 4.432 4.340 -0.015 0.000 0.232 600 L C 0.122 177.066 176.870 0.123 0.000 1.138 600 L CA -0.262 54.684 54.840 0.176 0.000 0.921 600 L CB -0.211 41.977 42.059 0.214 0.000 1.180 600 L HN 0.220 nan 8.230 nan 0.000 0.487 601 N N 1.181 119.954 118.700 0.121 0.000 2.741 601 N HA -0.233 4.498 4.740 -0.015 0.000 0.250 601 N C 0.394 175.964 175.510 0.099 0.000 1.115 601 N CA 1.125 54.234 53.050 0.099 0.000 0.724 601 N CB -1.014 37.520 38.487 0.078 0.000 1.090 601 N HN 0.628 nan 8.380 nan 0.000 0.558 602 I N -3.984 116.662 120.570 0.125 0.000 3.994 602 I HA 0.276 4.437 4.170 -0.015 0.000 0.323 602 I C 1.368 177.607 176.117 0.205 0.000 1.501 602 I CA -0.452 60.927 61.300 0.132 0.000 1.112 602 I CB 0.256 38.312 38.000 0.094 0.000 1.254 602 I HN 0.100 nan 8.210 nan 0.000 0.495 603 E N 2.226 122.553 120.200 0.212 0.000 2.097 603 E HA -0.322 4.020 4.350 -0.015 0.000 0.196 603 E C 1.887 178.653 176.600 0.277 0.000 1.000 603 E CA 2.186 58.752 56.400 0.276 0.000 0.804 603 E CB 0.160 29.988 29.700 0.213 0.000 0.740 603 E HN 0.582 nan 8.360 nan 0.000 0.454 604 E N 0.290 120.606 120.200 0.193 0.000 2.038 604 E HA -0.209 4.132 4.350 -0.015 0.000 0.195 604 E C 1.892 178.602 176.600 0.183 0.000 1.000 604 E CA 1.912 58.409 56.400 0.162 0.000 0.803 604 E CB -0.180 29.586 29.700 0.110 0.000 0.750 604 E HN 0.296 nan 8.360 nan 0.000 0.448 605 M N -0.687 119.020 119.600 0.179 0.000 2.175 605 M HA 0.028 4.499 4.480 -0.015 0.000 0.264 605 M C 1.932 178.391 176.300 0.265 0.000 1.063 605 M CA 1.146 56.552 55.300 0.177 0.000 1.119 605 M CB -0.597 32.075 32.600 0.119 0.000 1.377 605 M HN 0.200 nan 8.290 nan 0.000 0.415 606 F N 0.414 120.472 119.950 0.180 0.000 2.118 606 F HA -0.103 4.415 4.527 -0.014 0.000 0.293 606 F C 2.549 178.580 175.800 0.384 0.000 1.102 606 F CA 1.637 59.773 58.000 0.227 0.000 1.247 606 F CB -0.536 38.582 39.000 0.196 0.000 1.017 606 F HN 0.231 nan 8.300 nan 0.000 0.475 607 S N -0.736 115.089 115.700 0.207 0.000 2.458 607 S HA 0.007 4.468 4.470 -0.015 0.000 0.223 607 S C 0.797 175.565 174.600 0.279 0.000 1.019 607 S CA 0.564 58.932 58.200 0.279 0.000 0.937 607 S CB -0.543 62.881 63.200 0.374 0.000 0.788 607 S HN 0.534 nan 8.310 nan 0.000 0.511 608 E N 0.673 120.995 120.200 0.203 0.000 2.440 608 E HA -0.187 4.155 4.350 -0.015 0.000 0.246 608 E C 0.642 177.235 176.600 -0.012 0.000 1.165 608 E CA 0.251 56.707 56.400 0.093 0.000 0.726 608 E CB -2.250 27.481 29.700 0.051 0.000 1.271 608 E HN 1.015 nan 8.360 nan 0.000 0.397 609 G N 0.439 109.273 108.800 0.057 0.000 2.283 609 G HA2 -0.368 3.583 3.960 -0.015 0.000 0.280 609 G HA3 -0.368 3.583 3.960 -0.015 0.000 0.280 609 G C -0.016 174.859 174.900 -0.042 0.000 1.029 609 G CA 1.336 46.452 45.100 0.027 0.000 0.840 609 G HN 0.317 nan 8.290 nan 0.000 0.505 610 K N 0.185 120.547 120.400 -0.063 0.000 2.318 610 K HA 0.591 4.902 4.320 -0.015 0.000 0.249 610 K C -0.412 176.227 176.600 0.066 0.000 0.942 610 K CA -0.700 55.471 56.287 -0.194 0.000 0.808 610 K CB 1.672 33.718 32.500 -0.756 0.000 1.189 610 K HN 0.244 nan 8.250 nan 0.000 0.428 611 D N -0.150 120.264 120.400 0.024 0.000 2.487 611 D HA 0.107 4.738 4.640 -0.015 0.000 0.262 611 D C 0.484 176.778 176.300 -0.010 0.000 1.130 611 D CA -0.617 53.458 54.000 0.124 0.000 1.038 611 D CB 0.550 41.424 40.800 0.123 0.000 1.142 611 D HN 0.518 nan 8.370 nan 0.000 0.575 612 E N -1.098 119.053 120.200 -0.083 0.000 2.070 612 E HA -0.179 4.163 4.350 -0.015 0.000 0.197 612 E C 1.773 178.420 176.600 0.078 0.000 1.004 612 E CA 0.880 57.240 56.400 -0.067 0.000 0.805 612 E CB -0.166 29.567 29.700 0.054 0.000 0.744 612 E HN 0.282 nan 8.360 nan 0.000 0.451 613 L N 0.572 121.833 121.223 0.063 0.000 2.131 613 L HA -0.133 4.198 4.340 -0.015 0.000 0.210 613 L C 2.118 178.909 176.870 -0.131 0.000 1.092 613 L CA 1.793 56.622 54.840 -0.017 0.000 0.759 613 L CB -0.665 41.242 42.059 -0.253 0.000 0.903 613 L HN 0.079 nan 8.230 nan 0.000 0.435 614 A N -1.533 121.191 122.820 -0.160 0.000 1.877 614 A HA -0.242 4.070 4.320 -0.015 0.000 0.216 614 A C 2.121 179.546 177.584 -0.264 0.000 1.186 614 A CA 1.718 53.588 52.037 -0.278 0.000 0.620 614 A CB -1.269 17.550 19.000 -0.303 0.000 0.822 614 A HN 0.593 nan 8.150 nan 0.000 0.443 615 W N -0.493 120.700 121.300 -0.178 0.000 2.363 615 W HA -0.199 4.452 4.660 -0.014 0.000 0.296 615 W C 2.619 179.089 176.519 -0.083 0.000 1.212 615 W CA 1.001 58.274 57.345 -0.120 0.000 1.260 615 W CB -0.654 28.737 29.460 -0.115 0.000 1.131 615 W HN 0.369 nan 8.180 nan 0.000 0.530 616 C N -0.707 118.664 119.300 0.118 0.000 2.413 616 C HA -0.223 4.229 4.460 -0.015 0.000 0.276 616 C C 2.507 177.391 174.990 -0.176 0.000 1.248 616 C CA 1.447 60.515 59.018 0.083 0.000 1.742 616 C CB -1.266 26.605 27.740 0.219 0.000 2.017 616 C HN 0.414 nan 8.230 nan 0.000 0.481 617 E N 0.302 120.047 120.200 -0.759 0.000 2.051 617 E HA -0.273 4.068 4.350 -0.015 0.000 0.192 617 E C 2.295 178.686 176.600 -0.347 0.000 0.991 617 E CA 1.218 56.903 56.400 -1.191 0.000 0.799 617 E CB -0.277 28.556 29.700 -1.445 0.000 0.748 617 E HN 0.697 nan 8.360 nan 0.000 0.449 618 Q N -0.477 119.194 119.800 -0.215 0.000 2.061 618 Q HA -0.249 4.083 4.340 -0.015 0.000 0.204 618 Q C 2.024 178.053 176.000 0.049 0.000 0.984 618 Q CA 1.733 57.477 55.803 -0.098 0.000 0.846 618 Q CB -0.314 28.350 28.738 -0.124 0.000 0.902 618 Q HN 0.436 nan 8.270 nan 0.000 0.421 619 Y N 0.146 120.481 120.300 0.058 0.000 2.097 619 Y HA -0.330 4.211 4.550 -0.015 0.000 0.282 619 Y C 2.002 177.997 175.900 0.159 0.000 1.152 619 Y CA 2.175 60.379 58.100 0.173 0.000 1.136 619 Y CB -0.570 38.017 38.460 0.210 0.000 0.975 619 Y HN 0.298 nan 8.280 nan 0.000 0.498 620 F N 1.438 121.583 119.950 0.324 0.000 2.120 620 F HA -0.339 4.179 4.527 -0.015 0.000 0.300 620 F C 1.995 177.870 175.800 0.124 0.000 1.095 620 F CA 2.244 60.417 58.000 0.288 0.000 1.249 620 F CB -0.568 38.682 39.000 0.415 0.000 0.995 620 F HN 0.111 nan 8.300 nan 0.000 0.480 621 N N 0.431 119.257 118.700 0.211 0.000 2.512 621 N HA -0.031 4.700 4.740 -0.015 0.000 0.183 621 N C 1.509 176.963 175.510 -0.094 0.000 1.073 621 N CA 0.976 54.052 53.050 0.044 0.000 0.911 621 N CB -0.370 38.149 38.487 0.052 0.000 0.964 621 N HN 0.400 nan 8.380 nan 0.000 0.447 622 A N 0.329 123.071 122.820 -0.129 0.000 2.278 622 A HA 0.086 4.398 4.320 -0.015 0.000 0.212 622 A C 1.219 178.737 177.584 -0.109 0.000 1.213 622 A CA 0.196 52.111 52.037 -0.203 0.000 0.840 622 A CB -0.206 18.544 19.000 -0.417 0.000 0.866 622 A HN 0.336 nan 8.150 nan 0.000 0.489 623 T N -4.678 109.770 114.554 -0.176 0.000 2.804 623 T HA 0.433 4.774 4.350 -0.015 0.000 0.272 623 T C -0.014 174.565 174.700 -0.202 0.000 0.986 623 T CA -0.167 61.801 62.100 -0.221 0.000 0.999 623 T CB 0.958 69.560 68.868 -0.444 0.000 1.307 623 T HN -0.081 nan 8.240 nan 0.000 0.586 624 D N -0.228 120.004 120.400 -0.280 0.000 2.340 624 D HA 0.145 4.777 4.640 -0.015 0.000 0.220 624 D C 1.869 178.142 176.300 -0.046 0.000 1.039 624 D CA 0.129 53.970 54.000 -0.265 0.000 0.866 624 D CB -0.090 40.359 40.800 -0.586 0.000 0.913 624 D HN 0.286 nan 8.370 nan 0.000 0.523 625 M N 0.462 120.017 119.600 -0.074 0.000 2.108 625 M HA -0.129 4.342 4.480 -0.015 0.000 0.257 625 M C -0.809 175.412 176.300 -0.132 0.000 1.071 625 M CA 1.520 56.771 55.300 -0.080 0.000 1.093 625 M CB -2.013 30.137 32.600 -0.749 0.000 1.345 625 M HN -0.035 nan 8.290 nan 0.000 0.403 626 P HA -0.171 nan 4.420 nan 0.000 0.222 626 P C 1.095 178.394 177.300 -0.002 0.000 1.142 626 P CA 1.275 64.369 63.100 -0.010 0.000 0.788 626 P CB -0.196 31.493 31.700 -0.018 0.000 0.767 627 K N -2.276 118.095 120.400 -0.048 0.000 2.217 627 K HA -0.097 4.214 4.320 -0.015 0.000 0.202 627 K C 1.555 178.004 176.600 -0.252 0.000 1.051 627 K CA 1.229 57.421 56.287 -0.158 0.000 0.952 627 K CB -0.229 32.134 32.500 -0.227 0.000 0.736 627 K HN 0.319 nan 8.250 nan 0.000 0.453 628 Y N -0.186 120.118 120.300 0.006 0.000 2.464 628 Y HA 0.199 4.741 4.550 -0.015 0.000 0.288 628 Y C 1.089 176.923 175.900 -0.111 0.000 1.133 628 Y CA -0.326 57.723 58.100 -0.086 0.000 1.223 628 Y CB 0.666 38.949 38.460 -0.295 0.000 1.187 628 Y HN -0.049 nan 8.280 nan 0.000 0.539 629 M N -0.912 118.731 119.600 0.072 0.000 2.603 629 M HA 0.445 4.917 4.480 -0.015 0.000 0.275 629 M C -0.778 175.701 176.300 0.299 0.000 1.226 629 M CA -0.935 54.441 55.300 0.126 0.000 0.870 629 M CB 1.852 34.485 32.600 0.055 0.000 1.716 629 M HN -0.032 nan 8.290 nan 0.000 0.482 630 T N -1.733 112.969 114.554 0.246 0.000 2.788 630 T HA 0.136 4.477 4.350 -0.015 0.000 0.287 630 T C 0.821 175.653 174.700 0.220 0.000 1.007 630 T CA -0.452 61.829 62.100 0.302 0.000 1.005 630 T CB 1.170 70.144 68.868 0.175 0.000 1.012 630 T HN 0.939 nan 8.240 nan 0.000 0.530 631 W N 1.438 122.687 121.300 -0.085 0.000 2.333 631 W HA -0.205 4.446 4.660 -0.015 0.000 0.316 631 W C 1.082 177.500 176.519 -0.168 0.000 1.215 631 W CA 1.918 58.947 57.345 -0.528 0.000 1.278 631 W CB -0.563 28.698 29.460 -0.333 0.000 1.154 631 W HN 0.709 nan 8.180 nan 0.000 0.486 632 D N 0.407 120.717 120.400 -0.150 0.000 2.116 632 D HA -0.227 4.404 4.640 -0.015 0.000 0.193 632 D C 1.988 178.200 176.300 -0.146 0.000 0.998 632 D CA 2.162 56.043 54.000 -0.198 0.000 0.836 632 D CB -0.658 40.123 40.800 -0.032 0.000 0.951 632 D HN 0.435 nan 8.370 nan 0.000 0.449 633 E N -0.490 119.677 120.200 -0.056 0.000 2.051 633 E HA -0.154 4.187 4.350 -0.015 0.000 0.192 633 E C 1.985 178.559 176.600 -0.044 0.000 0.991 633 E CA 0.443 56.830 56.400 -0.021 0.000 0.799 633 E CB -0.228 29.495 29.700 0.037 0.000 0.748 633 E HN 0.235 nan 8.360 nan 0.000 0.449 634 F N 1.157 120.977 119.950 -0.217 0.000 2.102 634 F HA -0.216 4.302 4.527 -0.015 0.000 0.298 634 F C 2.052 177.663 175.800 -0.315 0.000 1.105 634 F CA 1.256 59.120 58.000 -0.228 0.000 1.239 634 F CB -0.486 38.355 39.000 -0.266 0.000 0.991 634 F HN -0.042 nan 8.300 nan 0.000 0.474 635 F N 1.332 120.796 119.950 -0.810 0.000 2.126 635 F HA -0.224 4.294 4.527 -0.015 0.000 0.299 635 F C 2.522 178.017 175.800 -0.508 0.000 1.096 635 F CA 2.373 59.846 58.000 -0.878 0.000 1.255 635 F CB -0.561 37.792 39.000 -1.079 0.000 0.997 635 F HN 0.014 nan 8.300 nan 0.000 0.479 636 K N 0.388 120.639 120.400 -0.249 0.000 2.062 636 K HA -0.208 4.103 4.320 -0.015 0.000 0.205 636 K C 2.355 178.813 176.600 -0.236 0.000 1.051 636 K CA 1.435 57.608 56.287 -0.189 0.000 0.941 636 K CB -0.242 32.214 32.500 -0.072 0.000 0.719 636 K HN 0.227 nan 8.250 nan 0.000 0.440 637 K N -1.056 119.199 120.400 -0.241 0.000 2.057 637 K HA -0.118 4.193 4.320 -0.015 0.000 0.206 637 K C 1.180 177.656 176.600 -0.208 0.000 1.050 637 K CA 1.704 57.867 56.287 -0.206 0.000 0.935 637 K CB 0.008 32.389 32.500 -0.198 0.000 0.715 637 K HN 0.466 nan 8.250 nan 0.000 0.439 638 G N -0.610 107.950 108.800 -0.399 0.000 2.317 638 G HA2 -0.283 3.668 3.960 -0.015 0.000 0.227 638 G HA3 -0.283 3.668 3.960 -0.015 0.000 0.227 638 G C -0.057 174.753 174.900 -0.151 0.000 1.042 638 G CA 0.499 45.418 45.100 -0.302 0.000 0.623 638 G HN 0.515 nan 8.290 nan 0.000 0.509 639 Y N -2.101 118.104 120.300 -0.159 0.000 2.624 639 Y HA 0.764 5.306 4.550 -0.014 0.000 0.334 639 Y C -1.527 174.542 175.900 0.281 0.000 1.155 639 Y CA -2.223 55.922 58.100 0.075 0.000 1.046 639 Y CB 1.044 39.534 38.460 0.049 0.000 1.316 639 Y HN 0.687 nan 8.280 nan 0.000 0.457 640 F N 2.640 122.682 119.950 0.154 0.000 2.557 640 F HA 0.704 5.222 4.527 -0.015 0.000 0.316 640 F C -1.826 173.937 175.800 -0.062 0.000 1.141 640 F CA -1.296 56.688 58.000 -0.027 0.000 0.922 640 F CB 1.881 40.962 39.000 0.134 0.000 1.194 640 F HN 0.505 nan 8.300 nan 0.000 0.443 641 V N 6.868 126.234 119.914 -0.913 0.000 2.368 641 V HA 0.246 4.357 4.120 -0.015 0.000 0.266 641 V C -0.089 175.184 176.094 -1.368 0.000 1.045 641 V CA -0.789 60.989 62.300 -0.870 0.000 0.899 641 V CB 0.893 32.214 31.823 -0.836 0.000 1.006 641 V HN 0.593 nan 8.190 nan 0.000 0.470 642 V N 8.586 127.898 119.914 -1.002 0.000 2.599 642 V HA 0.099 4.210 4.120 -0.015 0.000 0.300 642 V C -1.775 173.946 176.094 -0.622 0.000 1.034 642 V CA -0.959 60.768 62.300 -0.955 0.000 1.115 642 V CB 0.518 31.958 31.823 -0.639 0.000 0.934 642 V HN 0.756 nan 8.190 nan 0.000 0.485 643 P HA 0.096 nan 4.420 nan 0.000 0.269 643 P C -0.444 176.793 177.300 -0.104 0.000 1.215 643 P CA -0.233 62.697 63.100 -0.284 0.000 0.780 643 P CB 0.413 31.990 31.700 -0.206 0.000 0.898 644 D N 1.130 121.527 120.400 -0.005 0.000 2.357 644 D HA 0.019 4.650 4.640 -0.015 0.000 0.242 644 D C -0.164 176.179 176.300 0.070 0.000 1.153 644 D CA 0.035 54.080 54.000 0.076 0.000 0.918 644 D CB 0.194 41.074 40.800 0.134 0.000 1.181 644 D HN 0.089 nan 8.370 nan 0.000 0.435 645 N N 2.451 121.193 118.700 0.070 0.000 2.898 645 N HA 0.249 4.980 4.740 -0.015 0.000 0.245 645 N C -2.132 173.412 175.510 0.057 0.000 1.185 645 N CA -1.874 51.218 53.050 0.070 0.000 0.879 645 N CB 1.144 39.670 38.487 0.065 0.000 1.157 645 N HN 0.175 nan 8.380 nan 0.000 0.503 646 P HA -0.197 nan 4.420 nan 0.000 0.219 646 P C 0.438 177.768 177.300 0.051 0.000 1.158 646 P CA 1.514 64.655 63.100 0.067 0.000 0.895 646 P CB 0.492 32.230 31.700 0.064 0.000 0.792 647 N N -1.715 117.013 118.700 0.047 0.000 1.785 647 N HA 0.137 4.868 4.740 -0.015 0.000 0.230 647 N C -0.132 175.397 175.510 0.033 0.000 1.188 647 N CA -0.143 52.930 53.050 0.039 0.000 0.977 647 N CB -0.428 38.083 38.487 0.041 0.000 1.309 647 N HN -0.030 nan 8.380 nan 0.000 0.396 648 R N 1.495 122.018 120.500 0.039 0.000 1.270 648 R HA -0.169 4.162 4.340 -0.015 0.000 0.409 648 R C -0.799 175.523 176.300 0.036 0.000 1.343 648 R CA 0.342 56.467 56.100 0.041 0.000 1.285 648 R CB -1.203 29.121 30.300 0.040 0.000 3.625 648 R HN 0.544 nan 8.270 nan 0.000 0.485 649 K N 3.461 123.886 120.400 0.043 0.000 2.382 649 K HA 0.204 4.515 4.320 -0.015 0.000 0.275 649 K C -0.588 176.047 176.600 0.059 0.000 1.009 649 K CA -0.525 55.789 56.287 0.046 0.000 0.970 649 K CB 0.797 33.323 32.500 0.043 0.000 0.934 649 K HN 0.437 nan 8.250 nan 0.000 0.479 650 K N 2.631 123.066 120.400 0.059 0.000 2.258 650 K HA 0.113 4.424 4.320 -0.015 0.000 0.284 650 K C -0.336 176.327 176.600 0.104 0.000 1.051 650 K CA -0.417 55.917 56.287 0.078 0.000 0.923 650 K CB 1.292 33.822 32.500 0.051 0.000 1.046 650 K HN 0.860 nan 8.250 nan 0.000 0.474 651 T N -1.476 113.166 114.554 0.146 0.000 3.155 651 T HA 0.243 4.584 4.350 -0.015 0.000 0.384 651 T C 0.159 174.977 174.700 0.197 0.000 1.351 651 T CA -0.816 61.376 62.100 0.152 0.000 1.198 651 T CB 0.033 68.965 68.868 0.106 0.000 1.106 651 T HN 0.115 nan 8.240 nan 0.000 0.564 652 V N 3.105 123.118 119.914 0.165 0.000 2.617 652 V HA 0.349 4.460 4.120 -0.015 0.000 0.304 652 V C 1.460 177.673 176.094 0.199 0.000 1.040 652 V CA -0.305 62.081 62.300 0.144 0.000 1.149 652 V CB -0.581 31.297 31.823 0.092 0.000 0.914 652 V HN 1.119 nan 8.190 nan 0.000 0.487 653 A N 5.679 128.617 122.820 0.198 0.000 2.598 653 A HA 0.206 4.517 4.320 -0.015 0.000 0.239 653 A C 1.189 178.873 177.584 0.168 0.000 1.032 653 A CA 0.432 52.611 52.037 0.237 0.000 0.760 653 A CB -0.624 18.455 19.000 0.131 0.000 0.946 653 A HN 1.318 nan 8.150 nan 0.000 0.512 654 L N -0.348 120.966 121.223 0.152 0.000 4.988 654 L HA -0.329 4.003 4.340 -0.015 0.000 0.439 654 L C 2.061 178.799 176.870 -0.221 0.000 1.080 654 L CA 1.380 56.099 54.840 -0.201 0.000 1.018 654 L CB -1.250 40.802 42.059 -0.011 0.000 1.945 654 L HN 0.973 nan 8.230 nan 0.000 0.782 655 R N 1.170 121.670 120.500 -0.001 0.000 2.096 655 R HA -0.175 4.157 4.340 -0.015 0.000 0.235 655 R C 2.246 178.572 176.300 0.043 0.000 1.127 655 R CA 2.200 58.331 56.100 0.053 0.000 0.968 655 R CB -0.227 30.145 30.300 0.120 0.000 0.861 655 R HN 0.760 nan 8.270 nan 0.000 0.440 656 W N -0.330 121.051 121.300 0.135 0.000 2.363 656 W HA -0.207 4.444 4.660 -0.015 0.000 0.296 656 W C 1.490 178.089 176.519 0.133 0.000 1.212 656 W CA 0.263 57.671 57.345 0.104 0.000 1.260 656 W CB -1.230 28.283 29.460 0.087 0.000 1.131 656 W HN 0.051 nan 8.180 nan 0.000 0.530 657 F N 2.849 122.297 119.950 -0.837 0.000 2.163 657 F HA 0.106 4.625 4.527 -0.015 0.000 0.297 657 F C 2.628 178.238 175.800 -0.317 0.000 1.094 657 F CA 2.415 59.980 58.000 -0.725 0.000 1.290 657 F CB -0.892 37.462 39.000 -1.076 0.000 1.017 657 F HN -0.102 nan 8.300 nan 0.000 0.483 658 A N -0.090 122.581 122.820 -0.249 0.000 1.972 658 A HA -0.175 4.136 4.320 -0.015 0.000 0.219 658 A C 1.946 179.411 177.584 -0.198 0.000 1.169 658 A CA 1.787 53.731 52.037 -0.155 0.000 0.635 658 A CB -0.765 18.348 19.000 0.188 0.000 0.810 658 A HN 0.578 nan 8.150 nan 0.000 0.446 659 E N -1.228 118.907 120.200 -0.108 0.000 2.465 659 E HA 0.284 4.625 4.350 -0.015 0.000 0.191 659 E C 0.901 177.457 176.600 -0.073 0.000 1.053 659 E CA 0.135 56.498 56.400 -0.061 0.000 0.869 659 E CB -0.101 29.609 29.700 0.016 0.000 0.977 659 E HN 0.678 nan 8.360 nan 0.000 0.483 660 G N 2.966 111.679 108.800 -0.145 0.000 2.283 660 G HA2 -0.353 3.599 3.960 -0.015 0.000 0.280 660 G HA3 -0.353 3.599 3.960 -0.015 0.000 0.280 660 G C 0.221 175.142 174.900 0.034 0.000 1.029 660 G CA 1.063 46.103 45.100 -0.099 0.000 0.840 660 G HN 0.364 nan 8.290 nan 0.000 0.505 661 R N -1.319 119.260 120.500 0.131 0.000 3.006 661 R HA 0.749 5.080 4.340 -0.015 0.000 0.235 661 R C -0.345 176.100 176.300 0.242 0.000 1.362 661 R CA -1.073 55.117 56.100 0.151 0.000 1.067 661 R CB 0.921 31.291 30.300 0.117 0.000 1.396 661 R HN 0.092 nan 8.270 nan 0.000 0.504 662 E N 1.749 122.017 120.200 0.113 0.000 2.413 662 E HA -0.010 4.331 4.350 -0.015 0.000 0.263 662 E C -0.495 176.025 176.600 -0.132 0.000 1.015 662 E CA -0.096 56.306 56.400 0.003 0.000 0.916 662 E CB 0.539 30.202 29.700 -0.062 0.000 0.947 662 E HN 0.239 nan 8.360 nan 0.000 0.440 663 K N 3.235 123.293 120.400 -0.570 0.000 2.511 663 K HA -0.101 4.210 4.320 -0.015 0.000 0.280 663 K C -0.382 175.783 176.600 -0.725 0.000 1.008 663 K CA 0.437 55.855 56.287 -1.448 0.000 1.050 663 K CB 0.368 31.928 32.500 -1.566 0.000 0.889 663 K HN 0.651 nan 8.250 nan 0.000 0.484 664 D N 1.544 121.582 120.400 -0.604 0.000 2.556 664 D HA -0.014 4.617 4.640 -0.015 0.000 0.237 664 D C 0.269 176.453 176.300 -0.193 0.000 1.296 664 D CA -0.302 53.546 54.000 -0.254 0.000 0.807 664 D CB -0.026 40.730 40.800 -0.073 0.000 1.084 664 D HN 0.492 nan 8.370 nan 0.000 0.510 665 T N -2.550 111.846 114.554 -0.263 0.000 2.862 665 T HA 0.480 4.821 4.350 -0.015 0.000 0.276 665 T C -2.017 172.453 174.700 -0.384 0.000 0.974 665 T CA -1.488 60.440 62.100 -0.286 0.000 0.966 665 T CB 1.753 70.479 68.868 -0.237 0.000 1.072 665 T HN -0.356 nan 8.240 nan 0.000 0.538 666 P HA 0.165 nan 4.420 nan 0.000 0.245 666 P C 0.009 177.243 177.300 -0.110 0.000 1.212 666 P CA 0.063 62.950 63.100 -0.355 0.000 0.774 666 P CB -0.143 31.350 31.700 -0.344 0.000 0.999 667 D N -1.036 119.265 120.400 -0.165 0.000 2.478 667 D HA -0.121 4.510 4.640 -0.015 0.000 0.234 667 D C 0.181 176.620 176.300 0.232 0.000 1.154 667 D CA 0.235 54.382 54.000 0.246 0.000 0.874 667 D CB 0.321 41.341 40.800 0.366 0.000 1.198 667 D HN 0.032 nan 8.370 nan 0.000 0.455 668 W N 2.121 123.304 121.300 -0.196 0.000 3.438 668 W HA 0.394 5.045 4.660 -0.014 0.000 0.322 668 W C 0.829 176.841 176.519 -0.845 0.000 1.261 668 W CA -0.260 56.840 57.345 -0.407 0.000 1.788 668 W CB -0.446 28.686 29.460 -0.548 0.000 1.065 668 W HN 0.378 nan 8.180 nan 0.000 0.715 669 G N -0.428 107.727 108.800 -1.075 0.000 2.559 669 G HA2 0.469 4.420 3.960 -0.015 0.000 0.291 669 G HA3 0.469 4.420 3.960 -0.015 0.000 0.291 669 G C -3.091 171.082 174.900 -1.211 0.000 1.424 669 G CA -1.121 42.837 45.100 -1.904 0.000 0.786 669 G HN -0.415 nan 8.290 nan 0.000 0.485 670 P HA 0.308 nan 4.420 nan 0.000 0.276 670 P C -0.495 176.485 177.300 -0.533 0.000 1.252 670 P CA -0.416 62.152 63.100 -0.887 0.000 0.802 670 P CB 1.183 32.751 31.700 -0.221 0.000 1.035 671 R N 0.739 121.031 120.500 -0.346 0.000 2.543 671 R HA 0.177 4.508 4.340 -0.015 0.000 0.277 671 R C 1.805 178.007 176.300 -0.163 0.000 1.074 671 R CA -0.465 55.504 56.100 -0.218 0.000 1.076 671 R CB 0.085 30.311 30.300 -0.124 0.000 0.993 671 R HN 0.475 nan 8.270 nan 0.000 0.459 672 L N 2.248 123.380 121.223 -0.153 0.000 2.064 672 L HA -0.336 3.995 4.340 -0.015 0.000 0.216 672 L C 1.876 178.695 176.870 -0.085 0.000 1.077 672 L CA 2.290 57.056 54.840 -0.123 0.000 0.766 672 L CB -0.698 41.290 42.059 -0.118 0.000 0.890 672 L HN 0.763 nan 8.230 nan 0.000 0.435 673 N N -0.993 117.665 118.700 -0.071 0.000 2.512 673 N HA -0.179 4.552 4.740 -0.015 0.000 0.183 673 N C 1.093 176.583 175.510 -0.033 0.000 1.073 673 N CA 1.130 54.153 53.050 -0.045 0.000 0.911 673 N CB -0.383 38.084 38.487 -0.034 0.000 0.964 673 N HN 0.393 nan 8.380 nan 0.000 0.447 674 N N -0.940 117.735 118.700 -0.042 0.000 2.268 674 N HA 0.121 4.852 4.740 -0.015 0.000 0.204 674 N C -0.691 174.809 175.510 -0.016 0.000 1.124 674 N CA -0.110 52.926 53.050 -0.022 0.000 0.838 674 N CB 0.350 38.829 38.487 -0.013 0.000 0.994 674 N HN 0.321 nan 8.380 nan 0.000 0.489 675 Q N -0.071 119.712 119.800 -0.028 0.000 2.451 675 Q HA 0.461 4.792 4.340 -0.015 0.000 0.281 675 Q C -1.257 174.736 176.000 -0.012 0.000 1.099 675 Q CA -0.842 54.953 55.803 -0.012 0.000 0.806 675 Q CB 3.059 31.777 28.738 -0.035 0.000 1.419 675 Q HN -0.099 nan 8.270 nan 0.000 0.427 676 V N 1.284 121.202 119.914 0.006 0.000 2.311 676 V HA 0.105 4.217 4.120 -0.015 0.000 0.275 676 V C -0.117 175.977 176.094 -0.001 0.000 1.022 676 V CA -0.396 61.905 62.300 0.002 0.000 0.830 676 V CB 0.824 32.654 31.823 0.013 0.000 1.012 676 V HN 1.061 nan 8.190 nan 0.000 0.452 677 C N 5.450 124.739 119.300 -0.018 0.000 4.350 677 C HA -0.147 4.304 4.460 -0.015 0.000 0.302 677 C C 1.396 176.367 174.990 -0.031 0.000 1.390 677 C CA 0.733 59.736 59.018 -0.025 0.000 2.016 677 C CB -2.379 25.353 27.740 -0.013 0.000 1.271 677 C HN 1.194 nan 8.230 nan 0.000 0.760 678 R N -1.670 118.801 120.500 -0.050 0.000 3.301 678 R HA -0.242 4.089 4.340 -0.015 0.000 0.249 678 R C -0.499 175.773 176.300 -0.048 0.000 0.964 678 R CA 1.708 57.758 56.100 -0.084 0.000 0.653 678 R CB -1.740 28.477 30.300 -0.137 0.000 1.043 678 R HN 0.789 nan 8.270 nan 0.000 0.454 679 K N 0.138 120.564 120.400 0.044 0.000 2.435 679 K HA 0.701 5.013 4.320 -0.015 0.000 0.251 679 K C 0.307 177.058 176.600 0.252 0.000 0.954 679 K CA -0.428 55.962 56.287 0.173 0.000 0.820 679 K CB 2.233 34.809 32.500 0.127 0.000 1.292 679 K HN 0.409 nan 8.250 nan 0.000 0.436 680 G N 0.821 109.898 108.800 0.462 0.000 2.795 680 G HA2 -0.212 3.739 3.960 -0.015 0.000 0.664 680 G HA3 -0.212 3.739 3.960 -0.015 0.000 0.664 680 G C -0.564 174.552 174.900 0.359 0.000 1.381 680 G CA -0.914 44.446 45.100 0.433 0.000 0.853 680 G HN 0.395 nan 8.290 nan 0.000 0.545 681 L N 0.057 121.363 121.223 0.139 0.000 2.479 681 L HA 0.352 4.684 4.340 -0.015 0.000 0.248 681 L C 2.261 179.139 176.870 0.015 0.000 1.205 681 L CA 0.128 54.937 54.840 -0.052 0.000 0.817 681 L CB 0.580 42.476 42.059 -0.271 0.000 1.162 681 L HN 0.895 nan 8.230 nan 0.000 0.486 682 Q N 0.178 119.973 119.800 -0.008 0.000 2.291 682 Q HA -0.085 4.246 4.340 -0.015 0.000 0.205 682 Q C 0.600 176.608 176.000 0.014 0.000 0.970 682 Q CA 0.960 56.787 55.803 0.040 0.000 0.876 682 Q CB -0.002 28.819 28.738 0.138 0.000 0.935 682 Q HN 0.844 nan 8.270 nan 0.000 0.455 683 T N -2.034 112.521 114.554 0.001 0.000 2.856 683 T HA -0.020 4.321 4.350 -0.015 0.000 0.329 683 T C 1.043 175.750 174.700 0.013 0.000 1.094 683 T CA 0.273 62.381 62.100 0.014 0.000 1.112 683 T CB 0.848 69.737 68.868 0.034 0.000 1.009 683 T HN 0.093 nan 8.240 nan 0.000 0.550 684 T N 1.709 116.265 114.554 0.003 0.000 2.607 684 T HA -0.167 4.174 4.350 -0.015 0.000 0.267 684 T C 2.313 177.002 174.700 -0.019 0.000 1.049 684 T CA 2.335 64.429 62.100 -0.009 0.000 1.162 684 T CB -1.079 67.778 68.868 -0.018 0.000 0.863 684 T HN 1.010 nan 8.240 nan 0.000 0.424 685 T N -0.949 113.573 114.554 -0.054 0.000 3.072 685 T HA 0.240 4.581 4.350 -0.015 0.000 0.266 685 T C 1.800 176.521 174.700 0.035 0.000 1.127 685 T CA 1.127 63.199 62.100 -0.048 0.000 1.107 685 T CB -0.513 68.266 68.868 -0.148 0.000 0.910 685 T HN 0.649 nan 8.240 nan 0.000 0.513 686 G N 1.001 109.835 108.800 0.057 0.000 2.162 686 G HA2 -0.244 3.707 3.960 -0.015 0.000 0.260 686 G HA3 -0.244 3.707 3.960 -0.015 0.000 0.260 686 G C -0.040 174.981 174.900 0.202 0.000 0.976 686 G CA 0.503 45.671 45.100 0.112 0.000 0.655 686 G HN 0.725 nan 8.290 nan 0.000 0.533 687 K N -0.957 119.554 120.400 0.186 0.000 2.346 687 K HA 0.690 5.001 4.320 -0.015 0.000 0.238 687 K C -0.012 176.736 176.600 0.246 0.000 1.039 687 K CA -1.071 55.395 56.287 0.298 0.000 0.861 687 K CB 2.198 34.860 32.500 0.271 0.000 1.278 687 K HN -0.007 nan 8.250 nan 0.000 0.460 688 V N 2.595 122.703 119.914 0.324 0.000 2.421 688 V HA 0.005 4.116 4.120 -0.015 0.000 0.271 688 V C -0.271 175.968 176.094 0.243 0.000 1.031 688 V CA 0.247 62.677 62.300 0.217 0.000 1.032 688 V CB -0.040 31.924 31.823 0.236 0.000 1.009 688 V HN 0.588 nan 8.190 nan 0.000 0.477 689 E N 4.989 125.283 120.200 0.157 0.000 1.963 689 E HA 0.213 4.554 4.350 -0.015 0.000 0.274 689 E C -0.015 176.659 176.600 0.123 0.000 1.061 689 E CA -0.246 56.317 56.400 0.272 0.000 0.847 689 E CB 0.528 30.393 29.700 0.274 0.000 1.083 689 E HN 0.606 nan 8.360 nan 0.000 0.402 690 F N 1.502 121.487 119.950 0.058 0.000 2.365 690 F HA -0.010 4.508 4.527 -0.015 0.000 0.300 690 F C 1.019 176.851 175.800 0.052 0.000 1.090 690 F CA 0.729 58.685 58.000 -0.073 0.000 1.408 690 F CB 0.168 39.043 39.000 -0.209 0.000 1.060 690 F HN 0.343 nan 8.300 nan 0.000 0.534 691 I N 0.395 121.125 120.570 0.267 0.000 2.537 691 I HA 0.311 4.472 4.170 -0.015 0.000 0.276 691 I C -0.100 176.170 176.117 0.256 0.000 1.063 691 I CA -0.881 60.549 61.300 0.217 0.000 1.144 691 I CB 0.820 38.916 38.000 0.161 0.000 1.252 691 I HN -0.188 nan 8.210 nan 0.000 0.480 692 A N 3.877 126.810 122.820 0.189 0.000 2.515 692 A HA 0.186 4.497 4.320 -0.015 0.000 0.263 692 A C 1.588 179.276 177.584 0.173 0.000 1.096 692 A CA 0.341 52.484 52.037 0.178 0.000 0.769 692 A CB 0.002 19.092 19.000 0.148 0.000 1.040 692 A HN 0.854 nan 8.150 nan 0.000 0.505 693 T N 0.732 115.383 114.554 0.162 0.000 2.788 693 T HA -0.214 4.127 4.350 -0.015 0.000 0.268 693 T C 1.997 176.767 174.700 0.117 0.000 1.044 693 T CA 1.781 63.957 62.100 0.127 0.000 1.139 693 T CB -0.755 68.147 68.868 0.056 0.000 0.867 693 T HN 1.099 nan 8.240 nan 0.000 0.454 694 S N 2.504 118.280 115.700 0.126 0.000 2.359 694 S HA -0.028 4.433 4.470 -0.015 0.000 0.224 694 S C 2.123 176.792 174.600 0.115 0.000 1.035 694 S CA 1.166 59.446 58.200 0.134 0.000 1.018 694 S CB -1.057 62.272 63.200 0.215 0.000 0.876 694 S HN 0.524 nan 8.310 nan 0.000 0.448 695 L N 1.178 122.448 121.223 0.078 0.000 2.156 695 L HA 0.040 4.371 4.340 -0.015 0.000 0.208 695 L C 2.908 179.871 176.870 0.154 0.000 1.095 695 L CA 1.359 56.235 54.840 0.061 0.000 0.770 695 L CB -0.455 41.584 42.059 -0.033 0.000 0.914 695 L HN 0.360 nan 8.230 nan 0.000 0.439 696 K N 0.681 121.162 120.400 0.134 0.000 2.097 696 K HA -0.180 4.132 4.320 -0.015 0.000 0.206 696 K C 1.741 178.420 176.600 0.131 0.000 1.049 696 K CA 1.600 57.964 56.287 0.129 0.000 0.933 696 K CB -0.031 32.546 32.500 0.128 0.000 0.717 696 K HN 0.410 nan 8.250 nan 0.000 0.442 697 N N -0.453 118.331 118.700 0.140 0.000 2.120 697 N HA -0.168 4.563 4.740 -0.015 0.000 0.188 697 N C 1.681 177.301 175.510 0.184 0.000 1.024 697 N CA 1.004 54.137 53.050 0.137 0.000 0.852 697 N CB -0.168 38.394 38.487 0.125 0.000 1.003 697 N HN 0.078 nan 8.380 nan 0.000 0.424 698 F N 2.618 122.576 119.950 0.013 0.000 2.095 698 F HA -0.168 4.351 4.527 -0.015 0.000 0.298 698 F C 2.248 178.100 175.800 0.088 0.000 1.104 698 F CA 1.460 59.450 58.000 -0.016 0.000 1.232 698 F CB -0.301 38.641 39.000 -0.096 0.000 0.987 698 F HN 0.123 nan 8.300 nan 0.000 0.475 699 E N -0.586 119.682 120.200 0.114 0.000 2.107 699 E HA -0.191 4.151 4.350 -0.015 0.000 0.191 699 E C 1.868 178.475 176.600 0.012 0.000 0.982 699 E CA 1.381 57.794 56.400 0.022 0.000 0.809 699 E CB -0.742 29.002 29.700 0.073 0.000 0.756 699 E HN 0.546 nan 8.360 nan 0.000 0.459 700 E N 1.152 121.381 120.200 0.048 0.000 2.204 700 E HA -0.157 4.184 4.350 -0.015 0.000 0.194 700 E C 1.856 178.469 176.600 0.021 0.000 0.989 700 E CA 0.729 57.150 56.400 0.035 0.000 0.824 700 E CB -0.043 29.689 29.700 0.053 0.000 0.756 700 E HN 0.367 nan 8.360 nan 0.000 0.477 701 Q N -0.619 119.208 119.800 0.045 0.000 2.482 701 Q HA 0.012 4.343 4.340 -0.015 0.000 0.209 701 Q C 0.966 176.944 176.000 -0.037 0.000 0.961 701 Q CA 0.519 56.358 55.803 0.061 0.000 0.945 701 Q CB 0.527 29.366 28.738 0.168 0.000 1.012 701 Q HN 0.420 nan 8.270 nan 0.000 0.515 702 G N -0.181 108.556 108.800 -0.106 0.000 2.176 702 G HA2 -0.271 3.680 3.960 -0.015 0.000 0.232 702 G HA3 -0.271 3.680 3.960 -0.015 0.000 0.232 702 G C -0.342 174.320 174.900 -0.396 0.000 0.986 702 G CA -0.454 44.504 45.100 -0.236 0.000 0.643 702 G HN 0.361 nan 8.290 nan 0.000 0.522 703 Y N 1.763 121.767 120.300 -0.493 0.000 2.736 703 Y HA 0.444 4.985 4.550 -0.015 0.000 0.339 703 Y C 1.062 176.796 175.900 -0.278 0.000 1.301 703 Y CA -1.104 56.586 58.100 -0.683 0.000 1.676 703 Y CB 0.056 37.295 38.460 -2.035 0.000 1.725 703 Y HN 0.093 nan 8.280 nan 0.000 0.466 704 I N 2.350 122.940 120.570 0.033 0.000 2.517 704 I HA -0.003 4.158 4.170 -0.015 0.000 0.285 704 I C 0.151 176.404 176.117 0.226 0.000 1.106 704 I CA 0.211 61.573 61.300 0.102 0.000 1.402 704 I CB 0.391 38.417 38.000 0.043 0.000 1.399 704 I HN 0.435 nan 8.210 nan 0.000 0.535 705 D N 5.745 126.289 120.400 0.239 0.000 2.358 705 D HA 0.090 4.721 4.640 -0.015 0.000 0.253 705 D C 0.851 177.253 176.300 0.170 0.000 1.288 705 D CA -0.367 53.784 54.000 0.252 0.000 0.950 705 D CB 0.928 41.988 40.800 0.433 0.000 1.197 705 D HN 0.630 nan 8.370 nan 0.000 0.550 706 E N 1.843 122.110 120.200 0.111 0.000 2.130 706 E HA -0.252 4.090 4.350 -0.015 0.000 0.196 706 E C 0.261 176.809 176.600 -0.087 0.000 0.998 706 E CA 1.253 57.655 56.400 0.003 0.000 0.806 706 E CB 0.124 29.801 29.700 -0.038 0.000 0.738 706 E HN 0.528 nan 8.360 nan 0.000 0.459 707 H N -0.906 118.233 119.070 0.116 0.000 2.555 707 H HA 0.245 4.792 4.556 -0.014 0.000 0.283 707 H C 0.111 175.530 175.328 0.153 0.000 1.037 707 H CA 0.326 56.464 56.048 0.151 0.000 1.169 707 H CB 0.274 30.164 29.762 0.213 0.000 1.375 707 H HN -0.101 nan 8.280 nan 0.000 0.582 708 R N 1.337 121.953 120.500 0.194 0.000 2.734 708 R HA 0.137 4.468 4.340 -0.015 0.000 0.242 708 R C -3.173 173.213 176.300 0.143 0.000 1.617 708 R CA -1.436 54.772 56.100 0.179 0.000 1.572 708 R CB 0.647 31.077 30.300 0.216 0.000 1.477 708 R HN 0.116 nan 8.270 nan 0.000 0.707 709 P HA 0.049 nan 4.420 nan 0.000 0.275 709 P C 0.679 178.034 177.300 0.090 0.000 1.228 709 P CA 0.032 63.181 63.100 0.082 0.000 0.786 709 P CB 1.566 33.287 31.700 0.036 0.000 0.927 710 S N 2.659 118.412 115.700 0.090 0.000 2.383 710 S HA -0.151 4.310 4.470 -0.015 0.000 0.229 710 S C 1.142 175.811 174.600 0.116 0.000 1.030 710 S CA 0.757 59.015 58.200 0.097 0.000 1.002 710 S CB -0.617 62.647 63.200 0.106 0.000 0.829 710 S HN 0.618 nan 8.310 nan 0.000 0.467 711 M N 2.491 122.157 119.600 0.110 0.000 2.233 711 M HA 0.275 4.746 4.480 -0.015 0.000 0.355 711 M C -0.347 176.077 176.300 0.205 0.000 1.191 711 M CA -0.644 54.751 55.300 0.159 0.000 1.101 711 M CB 0.828 33.491 32.600 0.105 0.000 1.592 711 M HN 0.352 nan 8.290 nan 0.000 0.461 712 H N 4.248 123.445 119.070 0.212 0.000 3.082 712 H HA 0.296 4.843 4.556 -0.015 0.000 0.275 712 H C -0.881 174.764 175.328 0.528 0.000 1.032 712 H CA 0.764 56.989 56.048 0.295 0.000 1.477 712 H CB 0.136 30.008 29.762 0.183 0.000 1.520 712 H HN 0.749 nan 8.280 nan 0.000 0.521 713 T N 1.531 116.197 114.554 0.185 0.000 2.804 713 T HA 0.178 4.519 4.350 -0.015 0.000 0.290 713 T C -0.738 174.124 174.700 0.270 0.000 1.099 713 T CA -1.017 61.032 62.100 -0.085 0.000 1.011 713 T CB 0.564 69.105 68.868 -0.545 0.000 1.291 713 T HN 0.468 nan 8.240 nan 0.000 0.523 714 Y N 1.796 122.098 120.300 0.003 0.000 2.632 714 Y HA 0.511 5.052 4.550 -0.015 0.000 0.336 714 Y C -0.479 175.551 175.900 0.217 0.000 1.237 714 Y CA -1.043 57.174 58.100 0.196 0.000 1.595 714 Y CB -0.572 37.871 38.460 -0.028 0.000 1.508 714 Y HN 0.498 nan 8.280 nan 0.000 0.480 715 V N 8.433 128.346 119.914 -0.002 0.000 2.408 715 V HA 0.198 4.309 4.120 -0.015 0.000 0.267 715 V C -1.963 174.012 176.094 -0.197 0.000 1.047 715 V CA -1.920 60.332 62.300 -0.081 0.000 0.937 715 V CB 0.520 32.351 31.823 0.012 0.000 0.999 715 V HN 0.626 nan 8.190 nan 0.000 0.472 716 P HA 0.104 nan 4.420 nan 0.000 0.264 716 P C -0.144 177.156 177.300 0.000 0.000 1.193 716 P CA 0.132 63.003 63.100 -0.382 0.000 0.763 716 P CB 0.466 31.756 31.700 -0.683 0.000 0.810 717 A N 5.242 128.108 122.820 0.077 0.000 2.522 717 A HA 0.019 4.330 4.320 -0.015 0.000 0.256 717 A C 1.345 178.964 177.584 0.058 0.000 1.086 717 A CA -0.507 51.534 52.037 0.006 0.000 0.763 717 A CB -0.426 18.525 19.000 -0.082 0.000 1.024 717 A HN 0.837 nan 8.150 nan 0.000 0.502 718 W N 1.828 123.195 121.300 0.112 0.000 2.538 718 W HA -0.022 4.629 4.660 -0.016 0.000 0.254 718 W C 0.143 176.693 176.519 0.052 0.000 1.249 718 W CA 0.796 58.176 57.345 0.058 0.000 1.253 718 W CB -0.227 29.160 29.460 -0.122 0.000 1.130 718 W HN 0.742 nan 8.180 nan 0.000 0.618 719 E N 2.075 122.235 120.200 -0.065 0.000 3.303 719 E HA 0.193 4.535 4.350 -0.015 0.000 0.215 719 E C -0.647 175.907 176.600 -0.077 0.000 1.181 719 E CA -0.192 56.203 56.400 -0.008 0.000 0.998 719 E CB 0.283 29.907 29.700 -0.126 0.000 1.312 719 E HN 0.062 nan 8.360 nan 0.000 0.412 720 S N 0.717 116.425 115.700 0.013 0.000 2.634 720 S HA 0.280 4.741 4.470 -0.015 0.000 0.296 720 S C 0.888 175.485 174.600 -0.005 0.000 1.104 720 S CA -0.795 57.399 58.200 -0.010 0.000 0.920 720 S CB 1.696 64.926 63.200 0.050 0.000 1.111 720 S HN 0.332 nan 8.310 nan 0.000 0.493 721 Q N 0.759 120.531 119.800 -0.047 0.000 2.170 721 Q HA -0.120 4.211 4.340 -0.015 0.000 0.203 721 Q C 1.738 177.679 176.000 -0.098 0.000 0.976 721 Q CA 1.684 57.452 55.803 -0.058 0.000 0.858 721 Q CB -0.317 28.381 28.738 -0.067 0.000 0.907 721 Q HN 0.879 nan 8.270 nan 0.000 0.433 722 K N -1.313 118.966 120.400 -0.203 0.000 2.354 722 K HA 0.044 4.355 4.320 -0.015 0.000 0.194 722 K C 1.011 177.387 176.600 -0.373 0.000 1.038 722 K CA 0.449 56.545 56.287 -0.319 0.000 1.052 722 K CB 0.431 32.667 32.500 -0.440 0.000 0.861 722 K HN 0.156 nan 8.250 nan 0.000 0.535 723 H N -0.133 118.969 119.070 0.054 0.000 2.855 723 H HA 0.164 4.711 4.556 -0.014 0.000 0.259 723 H C 0.015 175.403 175.328 0.100 0.000 0.972 723 H CA -0.057 56.042 56.048 0.085 0.000 1.213 723 H CB 0.880 30.708 29.762 0.110 0.000 1.451 723 H HN 0.111 nan 8.280 nan 0.000 0.484 724 S N 2.084 117.891 115.700 0.179 0.000 2.513 724 S HA 0.163 4.624 4.470 -0.015 0.000 0.276 724 S C -1.628 173.040 174.600 0.113 0.000 1.254 724 S CA -1.385 56.916 58.200 0.168 0.000 1.053 724 S CB 1.381 64.683 63.200 0.169 0.000 0.958 724 S HN -0.072 nan 8.310 nan 0.000 0.491 725 P HA -0.055 nan 4.420 nan 0.000 0.221 725 P C 1.181 178.514 177.300 0.054 0.000 1.145 725 P CA 0.400 63.543 63.100 0.071 0.000 0.795 725 P CB 0.154 31.896 31.700 0.070 0.000 0.775 726 L N -0.583 120.695 121.223 0.091 0.000 2.201 726 L HA -0.032 4.299 4.340 -0.015 0.000 0.212 726 L C 2.275 179.183 176.870 0.065 0.000 1.105 726 L CA 1.351 56.258 54.840 0.112 0.000 0.775 726 L CB -1.757 40.427 42.059 0.209 0.000 0.913 726 L HN -0.094 nan 8.230 nan 0.000 0.440 727 A N -1.066 121.787 122.820 0.056 0.000 1.986 727 A HA -0.189 4.122 4.320 -0.015 0.000 0.220 727 A C 2.335 179.901 177.584 -0.031 0.000 1.171 727 A CA 1.872 53.923 52.037 0.023 0.000 0.640 727 A CB -0.853 18.152 19.000 0.008 0.000 0.811 727 A HN 0.250 nan 8.150 nan 0.000 0.451 728 V N -0.281 119.603 119.914 -0.050 0.000 2.332 728 V HA -0.279 3.832 4.120 -0.015 0.000 0.248 728 V C 2.436 178.446 176.094 -0.139 0.000 1.055 728 V CA 2.452 64.707 62.300 -0.074 0.000 1.038 728 V CB -0.586 31.202 31.823 -0.059 0.000 0.651 728 V HN 0.560 nan 8.190 nan 0.000 0.450 729 K N -1.321 118.919 120.400 -0.267 0.000 2.128 729 K HA 0.047 4.358 4.320 -0.015 0.000 0.202 729 K C 0.016 176.278 176.600 -0.564 0.000 1.050 729 K CA 0.612 56.592 56.287 -0.512 0.000 0.966 729 K CB 0.170 32.123 32.500 -0.913 0.000 0.759 729 K HN 0.443 nan 8.250 nan 0.000 0.454 730 Y N 1.277 121.551 120.300 -0.043 0.000 2.854 730 Y HA 0.200 4.740 4.550 -0.016 0.000 0.330 730 Y C -1.916 173.939 175.900 -0.074 0.000 1.037 730 Y CA -3.015 55.028 58.100 -0.095 0.000 1.263 730 Y CB 0.810 39.206 38.460 -0.107 0.000 1.120 730 Y HN 0.061 nan 8.280 nan 0.000 0.532 731 P HA -0.079 nan 4.420 nan 0.000 0.229 731 P C -0.003 177.294 177.300 -0.006 0.000 1.160 731 P CA 0.906 64.006 63.100 -0.001 0.000 0.777 731 P CB 0.890 32.580 31.700 -0.016 0.000 0.814 732 L N 0.268 121.488 121.223 -0.006 0.000 2.292 732 L HA 0.476 4.807 4.340 -0.015 0.000 0.284 732 L C 1.048 177.901 176.870 -0.029 0.000 1.065 732 L CA -0.792 54.034 54.840 -0.023 0.000 0.806 732 L CB 1.139 43.177 42.059 -0.035 0.000 1.175 732 L HN -0.113 nan 8.230 nan 0.000 0.431 733 G N 4.136 112.917 108.800 -0.032 0.000 2.320 733 G HA2 0.506 4.457 3.960 -0.015 0.000 0.300 733 G HA3 0.506 4.457 3.960 -0.015 0.000 0.300 733 G C -0.646 174.229 174.900 -0.041 0.000 1.126 733 G CA -0.458 44.618 45.100 -0.039 0.000 0.896 733 G HN 0.578 nan 8.290 nan 0.000 0.436 734 M N 3.917 123.484 119.600 -0.055 0.000 2.364 734 M HA 0.693 5.164 4.480 -0.015 0.000 0.334 734 M C -0.929 175.329 176.300 -0.070 0.000 1.107 734 M CA -1.008 54.253 55.300 -0.064 0.000 0.988 734 M CB 1.701 34.253 32.600 -0.080 0.000 1.673 734 M HN 0.473 nan 8.290 nan 0.000 0.441 735 L N 2.785 123.960 121.223 -0.080 0.000 2.342 735 L HA 0.876 5.208 4.340 -0.015 0.000 0.271 735 L C -0.818 175.936 176.870 -0.193 0.000 1.008 735 L CA -0.582 54.208 54.840 -0.083 0.000 0.818 735 L CB 2.148 44.198 42.059 -0.015 0.000 1.296 735 L HN 0.794 nan 8.230 nan 0.000 0.427 736 S N 0.545 116.166 115.700 -0.131 0.000 2.204 736 S HA 0.520 4.981 4.470 -0.015 0.000 0.147 736 S C -2.591 172.032 174.600 0.039 0.000 1.711 736 S CA -1.033 57.086 58.200 -0.134 0.000 1.274 736 S CB 0.295 63.464 63.200 -0.050 0.000 1.257 736 S HN 0.540 nan 8.310 nan 0.000 0.404 737 P HA 0.068 nan 4.420 nan 0.000 0.278 737 P C -0.120 177.471 177.300 0.485 0.000 1.268 737 P CA -0.099 63.171 63.100 0.283 0.000 0.813 737 P CB 0.217 32.130 31.700 0.355 0.000 1.180 738 H N 0.365 119.525 119.070 0.150 0.000 2.610 738 H HA 0.144 4.691 4.556 -0.015 0.000 0.336 738 H C -1.653 173.504 175.328 -0.284 0.000 1.087 738 H CA -2.014 54.009 56.048 -0.043 0.000 1.405 738 H CB -0.074 29.562 29.762 -0.209 0.000 1.460 738 H HN 0.349 nan 8.280 nan 0.000 0.538 739 P HA -0.104 nan 4.420 nan 0.000 0.262 739 P C 0.556 177.477 177.300 -0.631 0.000 1.182 739 P CA 0.064 62.878 63.100 -0.477 0.000 0.761 739 P CB 1.122 32.840 31.700 0.029 0.000 0.795 740 R N 4.137 124.029 120.500 -1.012 0.000 2.075 740 R HA -0.048 4.284 4.340 -0.015 0.000 0.232 740 R C 1.045 176.928 176.300 -0.695 0.000 1.126 740 R CA 1.736 57.323 56.100 -0.855 0.000 0.963 740 R CB -0.995 28.645 30.300 -1.101 0.000 0.858 740 R HN 0.445 nan 8.270 nan 0.000 0.435 741 F N 0.085 119.979 119.950 -0.093 0.000 2.819 741 F HA 0.443 4.961 4.527 -0.015 0.000 0.294 741 F C -0.053 175.734 175.800 -0.023 0.000 1.166 741 F CA -0.270 57.693 58.000 -0.061 0.000 1.374 741 F CB 0.507 39.382 39.000 -0.209 0.000 0.956 741 F HN -0.048 nan 8.300 nan 0.000 0.509 742 S N 0.799 116.564 115.700 0.108 0.000 2.556 742 S HA 0.342 4.803 4.470 -0.015 0.000 0.280 742 S C -1.095 173.116 174.600 -0.648 0.000 1.141 742 S CA -0.750 57.348 58.200 -0.171 0.000 0.883 742 S CB 1.049 64.217 63.200 -0.052 0.000 1.103 742 S HN 0.055 nan 8.310 nan 0.000 0.453 743 M N 5.809 124.718 119.600 -1.152 0.000 2.725 743 M HA 0.304 4.776 4.480 -0.015 0.000 0.322 743 M C 0.459 176.512 176.300 -0.412 0.000 1.393 743 M CA 0.974 55.716 55.300 -0.931 0.000 1.452 743 M CB -2.021 30.076 32.600 -0.839 0.000 1.242 743 M HN 0.948 nan 8.290 nan 0.000 0.487 744 H N 0.154 119.047 119.070 -0.295 0.000 1.452 744 H HA -0.256 4.291 4.556 -0.015 0.000 0.090 744 H C 1.225 176.462 175.328 -0.151 0.000 0.692 744 H CA 2.465 58.390 56.048 -0.204 0.000 1.901 744 H CB -1.436 28.218 29.762 -0.180 0.000 2.257 744 H HN 0.601 nan 8.280 nan 0.000 0.961 745 T N 0.253 114.820 114.554 0.023 0.000 3.055 745 T HA 0.120 4.461 4.350 -0.015 0.000 0.265 745 T C 1.369 175.978 174.700 -0.152 0.000 1.111 745 T CA 1.121 63.176 62.100 -0.075 0.000 1.118 745 T CB -0.147 68.663 68.868 -0.096 0.000 0.909 745 T HN 0.273 nan 8.240 nan 0.000 0.501 746 M N 2.101 121.618 119.600 -0.138 0.000 3.011 746 M HA 0.455 4.926 4.480 -0.015 0.000 0.292 746 M C 1.283 177.442 176.300 -0.235 0.000 1.440 746 M CA 0.227 55.403 55.300 -0.207 0.000 1.552 746 M CB 0.144 32.730 32.600 -0.024 0.000 1.187 746 M HN 0.561 nan 8.290 nan 0.000 0.520 747 G N 0.796 109.420 108.800 -0.293 0.000 3.685 747 G HA2 -0.144 3.807 3.960 -0.015 0.000 0.215 747 G HA3 -0.144 3.807 3.960 -0.015 0.000 0.215 747 G C -0.313 174.476 174.900 -0.184 0.000 0.987 747 G CA -0.604 44.376 45.100 -0.199 0.000 0.884 747 G HN 0.535 nan 8.290 nan 0.000 0.406 748 D N 0.588 120.931 120.400 -0.094 0.000 2.354 748 D HA 0.514 5.145 4.640 -0.015 0.000 0.247 748 D C 1.341 177.595 176.300 -0.077 0.000 1.138 748 D CA 1.810 55.860 54.000 0.083 0.000 0.958 748 D CB 0.756 41.741 40.800 0.308 0.000 1.144 748 D HN 1.293 nan 8.370 nan 0.000 0.458 749 G N 1.893 110.680 108.800 -0.022 0.000 2.578 749 G HA2 -0.368 3.583 3.960 -0.015 0.000 0.275 749 G HA3 -0.368 3.583 3.960 -0.015 0.000 0.275 749 G C 0.191 174.976 174.900 -0.193 0.000 1.271 749 G CA 0.423 45.454 45.100 -0.115 0.000 0.941 749 G HN 0.879 nan 8.290 nan 0.000 0.564 750 K N -1.009 119.277 120.400 -0.190 0.000 3.193 750 K HA -0.329 3.982 4.320 -0.015 0.000 0.294 750 K C 0.776 177.298 176.600 -0.129 0.000 1.185 750 K CA 1.349 57.516 56.287 -0.201 0.000 0.866 750 K CB -1.366 30.824 32.500 -0.517 0.000 1.227 750 K HN 1.849 nan 8.250 nan 0.000 0.467 751 N N -0.120 118.516 118.700 -0.107 0.000 2.708 751 N HA -0.202 4.530 4.740 -0.015 0.000 0.249 751 N C -0.243 175.220 175.510 -0.077 0.000 1.097 751 N CA 1.061 54.068 53.050 -0.072 0.000 0.710 751 N CB -0.609 37.876 38.487 -0.003 0.000 1.032 751 N HN 0.576 nan 8.380 nan 0.000 0.551 752 S N -1.448 114.160 115.700 -0.153 0.000 2.624 752 S HA 0.265 4.726 4.470 -0.015 0.000 0.263 752 S C 1.253 175.858 174.600 0.008 0.000 1.287 752 S CA -0.416 57.666 58.200 -0.197 0.000 0.990 752 S CB 0.503 63.543 63.200 -0.267 0.000 0.950 752 S HN 0.178 nan 8.310 nan 0.000 0.561 753 Y N 0.331 120.655 120.300 0.041 0.000 2.274 753 Y HA -0.019 4.522 4.550 -0.015 0.000 0.290 753 Y C 2.332 178.282 175.900 0.085 0.000 1.145 753 Y CA 0.604 58.802 58.100 0.165 0.000 1.203 753 Y CB -1.282 37.225 38.460 0.079 0.000 0.984 753 Y HN 0.497 nan 8.280 nan 0.000 0.533 754 M N 0.121 119.771 119.600 0.083 0.000 2.346 754 M HA -0.193 4.278 4.480 -0.015 0.000 0.263 754 M C 1.459 177.667 176.300 -0.154 0.000 1.064 754 M CA 1.116 56.359 55.300 -0.095 0.000 1.083 754 M CB -0.673 31.811 32.600 -0.194 0.000 1.399 754 M HN 0.164 nan 8.290 nan 0.000 0.435 755 N N -0.983 117.635 118.700 -0.138 0.000 2.520 755 N HA -0.108 4.623 4.740 -0.015 0.000 0.185 755 N C 0.870 176.174 175.510 -0.343 0.000 1.068 755 N CA 1.081 54.021 53.050 -0.184 0.000 0.911 755 N CB -0.102 38.167 38.487 -0.363 0.000 0.961 755 N HN 0.518 nan 8.380 nan 0.000 0.446 756 Y N 0.578 120.872 120.300 -0.010 0.000 2.482 756 Y HA 0.301 4.842 4.550 -0.014 0.000 0.270 756 Y C 0.919 176.761 175.900 -0.096 0.000 1.152 756 Y CA -0.424 57.651 58.100 -0.042 0.000 1.292 756 Y CB 0.235 38.667 38.460 -0.047 0.000 1.070 756 Y HN -0.117 nan 8.280 nan 0.000 0.528 757 I N 1.606 122.133 120.570 -0.071 0.000 2.598 757 I HA -0.110 4.051 4.170 -0.015 0.000 0.284 757 I C 1.217 177.224 176.117 -0.184 0.000 1.140 757 I CA 0.309 61.456 61.300 -0.256 0.000 1.420 757 I CB 0.999 38.601 38.000 -0.663 0.000 1.387 757 I HN 0.244 nan 8.210 nan 0.000 0.553 758 K N 3.418 123.733 120.400 -0.143 0.000 2.059 758 K HA -0.237 4.075 4.320 -0.015 0.000 0.212 758 K C 0.945 177.521 176.600 -0.041 0.000 1.050 758 K CA 1.746 57.993 56.287 -0.066 0.000 0.927 758 K CB -0.105 32.368 32.500 -0.045 0.000 0.714 758 K HN 0.576 nan 8.250 nan 0.000 0.447 759 D N -0.776 119.603 120.400 -0.036 0.000 2.434 759 D HA -0.016 4.616 4.640 -0.015 0.000 0.232 759 D C 0.783 177.238 176.300 0.259 0.000 1.166 759 D CA 0.241 54.324 54.000 0.138 0.000 0.830 759 D CB 0.190 41.174 40.800 0.305 0.000 0.960 759 D HN 0.246 nan 8.370 nan 0.000 0.497 760 H N -0.819 118.220 119.070 -0.052 0.000 2.274 760 H HA 0.442 4.990 4.556 -0.014 0.000 0.271 760 H C -0.043 175.177 175.328 -0.180 0.000 0.945 760 H CA 0.465 56.480 56.048 -0.054 0.000 1.200 760 H CB 0.661 30.367 29.762 -0.092 0.000 1.456 760 H HN -0.172 nan 8.280 nan 0.000 0.536 761 R N 0.093 120.496 120.500 -0.163 0.000 2.698 761 R HA 0.546 4.878 4.340 -0.015 0.000 0.275 761 R C -1.707 174.571 176.300 -0.037 0.000 1.001 761 R CA -0.999 55.015 56.100 -0.144 0.000 0.896 761 R CB 3.216 33.447 30.300 -0.116 0.000 1.218 761 R HN -0.015 nan 8.270 nan 0.000 0.462 762 V N 1.723 121.656 119.914 0.032 0.000 2.409 762 V HA 0.234 4.346 4.120 -0.015 0.000 0.291 762 V C -0.147 176.036 176.094 0.148 0.000 1.020 762 V CA -0.718 61.627 62.300 0.075 0.000 0.848 762 V CB 1.519 33.388 31.823 0.077 0.000 0.990 762 V HN 0.704 nan 8.190 nan 0.000 0.430 763 E N 3.608 123.875 120.200 0.111 0.000 2.290 763 E HA 0.476 4.817 4.350 -0.015 0.000 0.277 763 E C -1.356 175.365 176.600 0.203 0.000 1.035 763 E CA -0.190 56.295 56.400 0.143 0.000 0.873 763 E CB 1.258 31.013 29.700 0.092 0.000 1.029 763 E HN 0.509 nan 8.360 nan 0.000 0.419 764 V N 5.362 125.468 119.914 0.320 0.000 2.488 764 V HA 0.110 4.221 4.120 -0.015 0.000 0.293 764 V C -0.725 175.568 176.094 0.331 0.000 1.027 764 V CA -0.806 61.674 62.300 0.299 0.000 0.862 764 V CB 1.686 33.681 31.823 0.286 0.000 1.008 764 V HN 0.896 nan 8.190 nan 0.000 0.428 765 D N 4.261 124.787 120.400 0.210 0.000 2.699 765 D HA -0.188 4.443 4.640 -0.015 0.000 0.239 765 D C 1.334 177.752 176.300 0.195 0.000 1.136 765 D CA 1.788 55.898 54.000 0.183 0.000 0.668 765 D CB -0.951 39.960 40.800 0.185 0.000 1.060 765 D HN 1.474 nan 8.370 nan 0.000 0.429 766 G N -0.705 108.196 108.800 0.168 0.000 2.205 766 G HA2 -0.378 3.573 3.960 -0.015 0.000 0.261 766 G HA3 -0.378 3.573 3.960 -0.015 0.000 0.261 766 G C 0.024 175.014 174.900 0.150 0.000 0.980 766 G CA 0.579 45.764 45.100 0.142 0.000 0.632 766 G HN 0.544 nan 8.290 nan 0.000 0.533 767 Y N 1.478 121.802 120.300 0.040 0.000 2.377 767 Y HA 0.613 5.155 4.550 -0.012 0.000 0.339 767 Y C 0.263 176.062 175.900 -0.168 0.000 1.011 767 Y CA -1.013 57.007 58.100 -0.134 0.000 1.093 767 Y CB 1.175 39.448 38.460 -0.312 0.000 1.201 767 Y HN 0.028 nan 8.280 nan 0.000 0.455 768 K N 6.564 126.590 120.400 -0.623 0.000 2.263 768 K HA 0.209 4.520 4.320 -0.015 0.000 0.282 768 K C -1.562 174.844 176.600 -0.324 0.000 1.089 768 K CA -0.309 55.778 56.287 -0.334 0.000 0.907 768 K CB 0.500 32.803 32.500 -0.329 0.000 1.148 768 K HN 0.524 nan 8.250 nan 0.000 0.470 769 Y N 1.201 121.550 120.300 0.082 0.000 2.301 769 Y HA 0.113 4.655 4.550 -0.015 0.000 0.325 769 Y C 0.637 176.617 175.900 0.132 0.000 1.203 769 Y CA -0.752 57.456 58.100 0.179 0.000 1.255 769 Y CB 0.658 39.233 38.460 0.193 0.000 1.232 769 Y HN 0.534 nan 8.280 nan 0.000 0.501 770 W N 4.343 125.710 121.300 0.111 0.000 2.137 770 W HA 0.301 4.952 4.660 -0.015 0.000 0.344 770 W C -0.919 175.620 176.519 0.034 0.000 1.286 770 W CA -0.448 56.896 57.345 -0.001 0.000 1.240 770 W CB 0.496 29.951 29.460 -0.008 0.000 1.141 770 W HN 0.424 nan 8.180 nan 0.000 0.579 771 I N 5.986 126.350 120.570 -0.343 0.000 2.488 771 I HA 0.302 4.463 4.170 -0.015 0.000 0.299 771 I C 0.216 176.256 176.117 -0.130 0.000 0.984 771 I CA -0.707 60.474 61.300 -0.199 0.000 1.250 771 I CB 1.634 39.493 38.000 -0.236 0.000 1.389 771 I HN 0.267 nan 8.210 nan 0.000 0.488 772 M N 5.808 125.381 119.600 -0.045 0.000 2.204 772 M HA 0.465 4.936 4.480 -0.015 0.000 0.293 772 M C -1.297 174.973 176.300 -0.049 0.000 0.994 772 M CA -0.497 54.787 55.300 -0.028 0.000 0.925 772 M CB 1.591 34.196 32.600 0.009 0.000 1.577 772 M HN 0.495 nan 8.290 nan 0.000 0.439 773 R N 3.006 123.461 120.500 -0.076 0.000 2.308 773 R HA 0.684 5.016 4.340 -0.015 0.000 0.305 773 R C -1.217 175.048 176.300 -0.058 0.000 1.053 773 R CA -0.556 55.484 56.100 -0.100 0.000 0.957 773 R CB 1.450 31.612 30.300 -0.229 0.000 1.022 773 R HN 0.522 nan 8.270 nan 0.000 0.461 774 V N 2.829 122.721 119.914 -0.037 0.000 2.709 774 V HA 0.178 4.289 4.120 -0.015 0.000 0.308 774 V C -0.166 175.926 176.094 -0.003 0.000 1.062 774 V CA -1.169 61.122 62.300 -0.014 0.000 0.901 774 V CB 1.900 33.719 31.823 -0.006 0.000 1.003 774 V HN 0.758 nan 8.190 nan 0.000 0.425 775 N N 2.317 121.022 118.700 0.010 0.000 2.492 775 N HA -0.016 4.716 4.740 -0.015 0.000 0.262 775 N C 1.521 177.040 175.510 0.015 0.000 1.202 775 N CA 0.713 53.776 53.050 0.022 0.000 0.926 775 N CB 1.645 40.150 38.487 0.031 0.000 1.078 775 N HN 0.875 nan 8.380 nan 0.000 0.454 776 S N 4.619 120.329 115.700 0.017 0.000 2.392 776 S HA -0.215 4.246 4.470 -0.015 0.000 0.232 776 S C 2.004 176.611 174.600 0.012 0.000 1.041 776 S CA 1.017 59.225 58.200 0.013 0.000 1.026 776 S CB -0.424 62.784 63.200 0.014 0.000 0.845 776 S HN 0.684 nan 8.310 nan 0.000 0.465 777 I N 2.442 123.020 120.570 0.012 0.000 2.179 777 I HA -0.168 3.993 4.170 -0.015 0.000 0.242 777 I C 2.252 178.373 176.117 0.007 0.000 1.088 777 I CA 1.709 63.014 61.300 0.008 0.000 1.357 777 I CB -0.567 37.436 38.000 0.005 0.000 1.051 777 I HN 0.284 nan 8.210 nan 0.000 0.409 778 D N 1.233 121.637 120.400 0.007 0.000 2.144 778 D HA -0.121 4.510 4.640 -0.015 0.000 0.200 778 D C 2.233 178.540 176.300 0.012 0.000 0.978 778 D CA 1.463 55.468 54.000 0.007 0.000 0.833 778 D CB -0.082 40.721 40.800 0.004 0.000 0.961 778 D HN 0.348 nan 8.370 nan 0.000 0.470 779 A N 1.557 124.384 122.820 0.012 0.000 1.858 779 A HA -0.206 4.106 4.320 -0.015 0.000 0.216 779 A C 2.166 179.760 177.584 0.017 0.000 1.190 779 A CA 1.488 53.534 52.037 0.015 0.000 0.617 779 A CB -0.508 18.500 19.000 0.012 0.000 0.827 779 A HN 0.057 nan 8.150 nan 0.000 0.443 780 E N 0.533 120.741 120.200 0.014 0.000 2.070 780 E HA -0.209 4.132 4.350 -0.015 0.000 0.197 780 E C 2.120 178.728 176.600 0.014 0.000 1.004 780 E CA 1.561 57.969 56.400 0.013 0.000 0.805 780 E CB -0.454 29.253 29.700 0.010 0.000 0.744 780 E HN 0.458 nan 8.360 nan 0.000 0.451 781 A N 0.690 123.518 122.820 0.014 0.000 2.125 781 A HA -0.123 4.188 4.320 -0.015 0.000 0.219 781 A C 1.991 179.588 177.584 0.021 0.000 1.156 781 A CA 1.235 53.280 52.037 0.015 0.000 0.671 781 A CB -0.284 18.723 19.000 0.011 0.000 0.794 781 A HN 0.186 nan 8.150 nan 0.000 0.459 782 R N -1.950 118.565 120.500 0.026 0.000 2.472 782 R HA 0.284 4.615 4.340 -0.015 0.000 0.279 782 R C 0.982 177.303 176.300 0.036 0.000 0.953 782 R CA 0.421 56.542 56.100 0.036 0.000 1.088 782 R CB 0.316 30.643 30.300 0.044 0.000 1.197 782 R HN 0.563 nan 8.270 nan 0.000 0.536 783 G N 1.980 110.796 108.800 0.027 0.000 2.198 783 G HA2 -0.274 3.677 3.960 -0.015 0.000 0.260 783 G HA3 -0.274 3.677 3.960 -0.015 0.000 0.260 783 G C 0.046 174.962 174.900 0.027 0.000 1.025 783 G CA 0.017 45.132 45.100 0.025 0.000 0.769 783 G HN 0.254 nan 8.290 nan 0.000 0.507 784 I N 0.104 120.691 120.570 0.028 0.000 2.331 784 I HA 0.398 4.559 4.170 -0.015 0.000 0.292 784 I C 0.542 176.671 176.117 0.020 0.000 0.998 784 I CA -0.434 60.883 61.300 0.028 0.000 1.267 784 I CB 1.364 39.383 38.000 0.031 0.000 1.386 784 I HN -0.026 nan 8.210 nan 0.000 0.476 785 K N 4.518 124.929 120.400 0.019 0.000 2.267 785 K HA 0.294 4.605 4.320 -0.015 0.000 0.246 785 K C -0.214 176.393 176.600 0.013 0.000 0.954 785 K CA -0.948 55.348 56.287 0.014 0.000 0.824 785 K CB 1.627 34.135 32.500 0.013 0.000 1.167 785 K HN 0.524 nan 8.250 nan 0.000 0.431 786 N N 0.784 119.489 118.700 0.010 0.000 2.301 786 N HA -0.136 4.596 4.740 -0.015 0.000 0.267 786 N C 0.548 176.065 175.510 0.011 0.000 1.304 786 N CA 1.384 54.439 53.050 0.008 0.000 0.851 786 N CB 0.190 38.680 38.487 0.006 0.000 1.070 786 N HN 0.854 nan 8.380 nan 0.000 0.483 787 G N 2.742 111.549 108.800 0.012 0.000 2.213 787 G HA2 -0.223 3.729 3.960 -0.015 0.000 0.236 787 G HA3 -0.223 3.729 3.960 -0.015 0.000 0.236 787 G C -0.226 174.681 174.900 0.013 0.000 0.991 787 G CA -0.151 44.959 45.100 0.017 0.000 0.629 787 G HN 0.632 nan 8.290 nan 0.000 0.517 788 D N 0.755 121.163 120.400 0.012 0.000 2.423 788 D HA 0.403 5.034 4.640 -0.015 0.000 0.238 788 D C 1.109 177.409 176.300 0.000 0.000 1.142 788 D CA 0.088 54.096 54.000 0.014 0.000 0.884 788 D CB 0.660 41.475 40.800 0.026 0.000 1.199 788 D HN 0.319 nan 8.370 nan 0.000 0.438 789 L N 2.917 124.140 121.223 -0.001 0.000 2.319 789 L HA 0.349 4.680 4.340 -0.015 0.000 0.280 789 L C 0.508 177.427 176.870 0.081 0.000 1.099 789 L CA -0.416 54.404 54.840 -0.033 0.000 0.828 789 L CB 0.132 42.184 42.059 -0.011 0.000 1.150 789 L HN 0.271 nan 8.230 nan 0.000 0.442 790 I N 0.970 121.558 120.570 0.031 0.000 2.957 790 I HA 0.613 4.774 4.170 -0.015 0.000 0.310 790 I C -0.595 175.527 176.117 0.009 0.000 1.063 790 I CA -1.033 60.311 61.300 0.073 0.000 1.033 790 I CB 2.208 40.238 38.000 0.049 0.000 1.230 790 I HN 0.593 nan 8.210 nan 0.000 0.447 791 R N 3.487 124.021 120.500 0.056 0.000 2.337 791 R HA 0.744 5.076 4.340 -0.015 0.000 0.319 791 R C -1.234 175.122 176.300 0.094 0.000 0.954 791 R CA -0.442 55.644 56.100 -0.025 0.000 0.840 791 R CB 1.574 31.849 30.300 -0.043 0.000 1.164 791 R HN 0.958 nan 8.270 nan 0.000 0.472 792 A N 4.700 127.538 122.820 0.031 0.000 2.301 792 A HA 0.578 4.889 4.320 -0.015 0.000 0.312 792 A C -1.342 176.274 177.584 0.053 0.000 1.182 792 A CA -0.524 51.524 52.037 0.018 0.000 0.826 792 A CB 0.439 19.413 19.000 -0.044 0.000 1.134 792 A HN 0.821 nan 8.150 nan 0.000 0.501 793 Y N 0.508 120.716 120.300 -0.153 0.000 2.689 793 Y HA 0.739 5.283 4.550 -0.010 0.000 0.333 793 Y C -0.712 174.963 175.900 -0.376 0.000 1.208 793 Y CA -1.029 56.945 58.100 -0.210 0.000 1.055 793 Y CB 1.069 39.448 38.460 -0.134 0.000 1.304 793 Y HN 0.831 nan 8.280 nan 0.000 0.455 794 N N -1.727 116.749 118.700 -0.373 0.000 3.449 794 N HA 0.212 4.943 4.740 -0.015 0.000 0.312 794 N C -0.700 174.677 175.510 -0.223 0.000 1.557 794 N CA -0.349 52.095 53.050 -1.009 0.000 0.864 794 N CB 0.076 37.905 38.487 -1.096 0.000 1.799 794 N HN 0.527 nan 8.380 nan 0.000 0.554 795 D N -0.307 120.043 120.400 -0.084 0.000 2.221 795 D HA -0.077 4.554 4.640 -0.015 0.000 0.204 795 D C 1.219 177.589 176.300 0.116 0.000 0.982 795 D CA 1.188 55.294 54.000 0.177 0.000 0.857 795 D CB -0.093 40.823 40.800 0.193 0.000 0.934 795 D HN 0.452 nan 8.370 nan 0.000 0.475 796 R N -0.159 120.307 120.500 -0.056 0.000 2.193 796 R HA 0.292 4.623 4.340 -0.015 0.000 0.213 796 R C 1.280 177.342 176.300 -0.396 0.000 1.055 796 R CA 0.723 56.743 56.100 -0.133 0.000 0.995 796 R CB 0.373 30.596 30.300 -0.128 0.000 0.893 796 R HN 0.140 nan 8.270 nan 0.000 0.459 797 G N -1.409 106.991 108.800 -0.666 0.000 2.327 797 G HA2 0.181 4.132 3.960 -0.015 0.000 0.291 797 G HA3 0.181 4.132 3.960 -0.015 0.000 0.291 797 G C -1.426 173.049 174.900 -0.709 0.000 1.290 797 G CA -0.809 43.475 45.100 -1.360 0.000 0.857 797 G HN -0.026 nan 8.290 nan 0.000 0.520 798 S N -1.375 114.038 115.700 -0.479 0.000 2.536 798 S HA 0.778 5.240 4.470 -0.015 0.000 0.287 798 S C -0.755 173.757 174.600 -0.147 0.000 1.101 798 S CA -0.539 57.565 58.200 -0.160 0.000 0.950 798 S CB 1.955 65.108 63.200 -0.077 0.000 1.056 798 S HN 1.140 nan 8.310 nan 0.000 0.481 799 V N 3.937 123.766 119.914 -0.142 0.000 2.623 799 V HA 0.471 4.582 4.120 -0.015 0.000 0.304 799 V C -0.927 175.059 176.094 -0.181 0.000 1.054 799 V CA -0.813 61.404 62.300 -0.137 0.000 0.882 799 V CB 1.712 33.478 31.823 -0.095 0.000 1.002 799 V HN 0.731 nan 8.190 nan 0.000 0.424 800 I N 5.958 126.372 120.570 -0.259 0.000 2.371 800 I HA 0.539 4.700 4.170 -0.015 0.000 0.290 800 I C -0.085 175.977 176.117 -0.090 0.000 1.028 800 I CA -0.013 61.059 61.300 -0.379 0.000 1.345 800 I CB 0.771 38.303 38.000 -0.779 0.000 1.407 800 I HN 0.458 nan 8.210 nan 0.000 0.501 801 L N 4.393 125.574 121.223 -0.071 0.000 2.341 801 L HA 0.807 5.138 4.340 -0.015 0.000 0.254 801 L C -0.068 176.796 176.870 -0.011 0.000 1.040 801 L CA -0.987 53.892 54.840 0.065 0.000 0.837 801 L CB 1.858 43.974 42.059 0.096 0.000 1.425 801 L HN 0.597 nan 8.230 nan 0.000 0.414 802 A N 0.771 123.624 122.820 0.055 0.000 2.274 802 A HA 0.806 5.117 4.320 -0.015 0.000 0.309 802 A C -0.147 177.442 177.584 0.009 0.000 1.226 802 A CA -0.379 51.666 52.037 0.013 0.000 0.853 802 A CB 0.859 19.903 19.000 0.072 0.000 1.146 802 A HN 0.703 nan 8.150 nan 0.000 0.518 803 A N 2.395 125.216 122.820 0.000 0.000 2.366 803 A HA 0.534 4.845 4.320 -0.015 0.000 0.272 803 A C 0.135 177.716 177.584 -0.006 0.000 1.135 803 A CA -0.243 51.793 52.037 -0.001 0.000 0.804 803 A CB 0.223 19.227 19.000 0.006 0.000 1.064 803 A HN 0.849 nan 8.150 nan 0.000 0.499 804 Q N 2.969 122.758 119.800 -0.018 0.000 2.381 804 Q HA 0.474 4.805 4.340 -0.015 0.000 0.263 804 Q C -1.376 174.611 176.000 -0.022 0.000 1.030 804 Q CA -0.476 55.315 55.803 -0.021 0.000 0.772 804 Q CB 1.214 29.932 28.738 -0.035 0.000 1.232 804 Q HN 0.562 nan 8.270 nan 0.000 0.476 805 V N 3.589 123.496 119.914 -0.010 0.000 2.572 805 V HA 0.303 4.414 4.120 -0.015 0.000 0.291 805 V C 0.395 176.483 176.094 -0.010 0.000 1.039 805 V CA 0.373 62.669 62.300 -0.007 0.000 1.055 805 V CB 1.192 33.015 31.823 0.001 0.000 0.969 805 V HN 0.833 nan 8.190 nan 0.000 0.482 806 T N 2.799 117.348 114.554 -0.008 0.000 2.787 806 T HA 0.388 4.729 4.350 -0.015 0.000 0.297 806 T C 0.080 174.790 174.700 0.017 0.000 1.221 806 T CA -0.515 61.581 62.100 -0.007 0.000 1.006 806 T CB 2.080 70.931 68.868 -0.028 0.000 1.328 806 T HN 0.636 nan 8.240 nan 0.000 0.509 807 E N 0.534 120.748 120.200 0.023 0.000 2.498 807 E HA 0.183 4.524 4.350 -0.015 0.000 0.203 807 E C 1.001 177.680 176.600 0.131 0.000 1.013 807 E CA 0.157 56.598 56.400 0.069 0.000 0.927 807 E CB 0.040 29.774 29.700 0.057 0.000 1.012 807 E HN 0.582 nan 8.360 nan 0.000 0.482 808 C N 1.613 120.941 119.300 0.048 0.000 2.399 808 C HA 0.284 4.735 4.460 -0.015 0.000 0.348 808 C C 0.673 175.842 174.990 0.297 0.000 1.318 808 C CA 0.003 59.007 59.018 -0.022 0.000 1.621 808 C CB -1.904 25.726 27.740 -0.183 0.000 1.683 808 C HN 0.137 nan 8.230 nan 0.000 0.595 809 L N 0.015 121.471 121.223 0.388 0.000 2.513 809 L HA 0.317 4.648 4.340 -0.015 0.000 0.261 809 L C -0.311 176.683 176.870 0.207 0.000 0.945 809 L CA -0.371 54.667 54.840 0.330 0.000 0.848 809 L CB 1.435 43.583 42.059 0.149 0.000 1.334 809 L HN 0.102 nan 8.230 nan 0.000 0.407 810 Q N 3.252 123.115 119.800 0.105 0.000 2.337 810 Q HA 0.243 4.574 4.340 -0.015 0.000 0.270 810 Q C -2.278 173.728 176.000 0.010 0.000 1.002 810 Q CA -1.362 54.439 55.803 -0.003 0.000 0.888 810 Q CB 1.105 29.793 28.738 -0.083 0.000 1.222 810 Q HN 0.223 nan 8.270 nan 0.000 0.400 811 P HA -0.064 nan 4.420 nan 0.000 0.263 811 P C 0.081 177.372 177.300 -0.015 0.000 1.175 811 P CA 1.571 64.668 63.100 -0.004 0.000 0.761 811 P CB 0.371 32.063 31.700 -0.012 0.000 0.794 812 G N 1.236 110.030 108.800 -0.011 0.000 2.176 812 G HA2 -0.176 3.775 3.960 -0.015 0.000 0.232 812 G HA3 -0.176 3.775 3.960 -0.015 0.000 0.232 812 G C 0.105 174.995 174.900 -0.016 0.000 0.986 812 G CA -0.005 45.084 45.100 -0.019 0.000 0.643 812 G HN 0.625 nan 8.290 nan 0.000 0.522 813 T N 0.833 115.386 114.554 -0.002 0.000 2.812 813 T HA 0.652 4.993 4.350 -0.015 0.000 0.282 813 T C 0.087 174.794 174.700 0.012 0.000 0.990 813 T CA 0.129 62.233 62.100 0.006 0.000 0.960 813 T CB 2.439 71.324 68.868 0.028 0.000 0.948 813 T HN 1.332 nan 8.240 nan 0.000 0.438 814 V N 0.816 120.729 119.914 -0.002 0.000 2.815 814 V HA 0.735 4.846 4.120 -0.015 0.000 0.314 814 V C -0.753 175.340 176.094 -0.002 0.000 1.064 814 V CA -0.860 61.435 62.300 -0.009 0.000 0.952 814 V CB 2.032 33.839 31.823 -0.027 0.000 1.020 814 V HN 0.949 nan 8.190 nan 0.000 0.439 815 H N 2.034 121.000 119.070 -0.173 0.000 2.679 815 H HA 0.747 5.294 4.556 -0.015 0.000 0.360 815 H C -1.508 173.652 175.328 -0.281 0.000 1.105 815 H CA -0.011 55.880 56.048 -0.262 0.000 1.196 815 H CB 2.148 31.629 29.762 -0.468 0.000 1.636 815 H HN 0.970 nan 8.280 nan 0.000 0.531 816 S N 5.263 120.668 115.700 -0.490 0.000 2.652 816 S HA 0.283 4.744 4.470 -0.015 0.000 0.273 816 S C -1.344 173.148 174.600 -0.179 0.000 1.172 816 S CA -0.541 57.526 58.200 -0.223 0.000 1.009 816 S CB 0.160 63.379 63.200 0.031 0.000 1.094 816 S HN 0.530 nan 8.310 nan 0.000 0.471 817 Y N 2.823 123.158 120.300 0.060 0.000 2.652 817 Y HA 0.130 4.671 4.550 -0.014 0.000 0.344 817 Y C 1.378 177.538 175.900 0.434 0.000 1.254 817 Y CA 0.347 58.578 58.100 0.218 0.000 1.480 817 Y CB 0.537 39.160 38.460 0.273 0.000 1.345 817 Y HN 0.794 nan 8.280 nan 0.000 0.617 818 E N -1.170 119.290 120.200 0.434 0.000 2.961 818 E HA 0.488 4.830 4.350 -0.015 0.000 0.254 818 E C -0.036 176.649 176.600 0.142 0.000 1.192 818 E CA -0.284 56.227 56.400 0.185 0.000 1.069 818 E CB 0.636 30.391 29.700 0.092 0.000 1.338 818 E HN 0.484 nan 8.360 nan 0.000 0.596 819 S N -2.388 113.294 115.700 -0.030 0.000 3.228 819 S HA -0.251 4.210 4.470 -0.015 0.000 0.282 819 S C 0.311 174.797 174.600 -0.190 0.000 1.286 819 S CA 0.550 58.720 58.200 -0.050 0.000 1.066 819 S CB -2.692 60.577 63.200 0.115 0.000 1.277 819 S HN 0.804 nan 8.310 nan 0.000 0.661 820 C N 2.407 121.404 119.300 -0.506 0.000 2.523 820 C HA 0.424 4.875 4.460 -0.015 0.000 0.406 820 C C 1.933 176.704 174.990 -0.366 0.000 1.449 820 C CA 0.400 58.943 59.018 -0.790 0.000 1.588 820 C CB -0.533 26.508 27.740 -1.165 0.000 2.514 820 C HN 0.787 nan 8.230 nan 0.000 0.606 821 A N 4.972 127.647 122.820 -0.242 0.000 2.123 821 A HA 0.249 4.561 4.320 -0.015 0.000 0.214 821 A C 0.739 178.237 177.584 -0.144 0.000 1.152 821 A CA 0.649 52.584 52.037 -0.170 0.000 0.728 821 A CB -0.127 18.777 19.000 -0.161 0.000 0.814 821 A HN 0.845 nan 8.150 nan 0.000 0.464 822 V N 0.296 120.121 119.914 -0.147 0.000 2.370 822 V HA 0.261 4.372 4.120 -0.015 0.000 0.279 822 V C -0.719 175.361 176.094 -0.024 0.000 1.029 822 V CA -0.521 61.727 62.300 -0.088 0.000 0.870 822 V CB 0.695 32.470 31.823 -0.080 0.000 0.984 822 V HN 0.373 nan 8.190 nan 0.000 0.451 823 Y N 4.278 124.503 120.300 -0.125 0.000 2.417 823 Y HA 0.597 5.138 4.550 -0.015 0.000 0.336 823 Y C -0.383 175.478 175.900 -0.065 0.000 0.961 823 Y CA -1.464 56.582 58.100 -0.090 0.000 1.215 823 Y CB 1.266 39.695 38.460 -0.052 0.000 1.120 823 Y HN 0.710 nan 8.280 nan 0.000 0.499 824 D N 8.868 129.004 120.400 -0.440 0.000 2.400 824 D HA 0.358 4.990 4.640 -0.015 0.000 0.272 824 D C -3.096 172.947 176.300 -0.427 0.000 1.220 824 D CA -2.319 51.458 54.000 -0.373 0.000 0.897 824 D CB 1.263 41.994 40.800 -0.116 0.000 1.134 824 D HN 0.223 nan 8.370 nan 0.000 0.507 825 P HA 0.133 nan 4.420 nan 0.000 0.268 825 P C 0.891 178.096 177.300 -0.159 0.000 1.205 825 P CA -0.221 62.671 63.100 -0.347 0.000 0.771 825 P CB 1.041 32.552 31.700 -0.316 0.000 0.858 826 L N 0.802 121.989 121.223 -0.059 0.000 2.509 826 L HA 0.218 4.549 4.340 -0.015 0.000 0.222 826 L C 1.430 178.321 176.870 0.036 0.000 1.123 826 L CA 0.691 55.537 54.840 0.009 0.000 0.856 826 L CB -0.362 41.754 42.059 0.094 0.000 0.985 826 L HN 0.545 nan 8.230 nan 0.000 0.456 827 G N -1.082 107.741 108.800 0.039 0.000 3.214 827 G HA2 0.265 4.216 3.960 -0.015 0.000 0.188 827 G HA3 0.265 4.216 3.960 -0.015 0.000 0.188 827 G C -0.722 174.207 174.900 0.049 0.000 1.126 827 G CA -0.201 44.930 45.100 0.051 0.000 0.796 827 G HN -0.150 nan 8.290 nan 0.000 0.631 828 T N 1.523 116.121 114.554 0.074 0.000 2.930 828 T HA 0.472 4.813 4.350 -0.015 0.000 0.306 828 T C 0.770 175.556 174.700 0.143 0.000 1.045 828 T CA 0.461 62.617 62.100 0.092 0.000 1.134 828 T CB 0.971 69.897 68.868 0.097 0.000 0.961 828 T HN 0.877 nan 8.240 nan 0.000 0.545 829 A N 2.239 125.165 122.820 0.176 0.000 2.540 829 A HA 0.477 4.789 4.320 -0.015 0.000 0.239 829 A C 1.701 179.496 177.584 0.350 0.000 1.061 829 A CA 0.185 52.421 52.037 0.331 0.000 0.758 829 A CB -0.908 18.349 19.000 0.427 0.000 0.991 829 A HN 1.640 nan 8.150 nan 0.000 0.502 830 G N 1.724 110.771 108.800 0.411 0.000 2.196 830 G HA2 -0.311 3.640 3.960 -0.015 0.000 0.268 830 G HA3 -0.311 3.640 3.960 -0.015 0.000 0.268 830 G C 0.677 175.716 174.900 0.231 0.000 0.975 830 G CA 1.136 46.393 45.100 0.261 0.000 0.648 830 G HN 0.849 nan 8.290 nan 0.000 0.538 831 K N -0.256 120.294 120.400 0.250 0.000 2.477 831 K HA 0.340 4.651 4.320 -0.015 0.000 0.208 831 K C 0.651 177.441 176.600 0.317 0.000 1.117 831 K CA 0.662 57.104 56.287 0.258 0.000 1.039 831 K CB 0.993 33.596 32.500 0.171 0.000 0.937 831 K HN 0.555 nan 8.250 nan 0.000 0.570 832 S N -0.561 115.331 115.700 0.321 0.000 2.685 832 S HA 0.710 5.171 4.470 -0.015 0.000 0.282 832 S C -0.477 174.299 174.600 0.294 0.000 1.159 832 S CA -1.101 57.295 58.200 0.325 0.000 0.833 832 S CB 1.535 64.848 63.200 0.190 0.000 1.151 832 S HN 0.073 nan 8.310 nan 0.000 0.485 833 A N 0.473 123.464 122.820 0.285 0.000 2.483 833 A HA 0.477 4.788 4.320 -0.015 0.000 0.238 833 A C -0.108 177.487 177.584 0.018 0.000 1.070 833 A CA 0.173 52.293 52.037 0.138 0.000 0.770 833 A CB -0.560 18.524 19.000 0.140 0.000 1.008 833 A HN 0.864 nan 8.150 nan 0.000 0.497 834 D N -0.306 120.068 120.400 -0.045 0.000 2.192 834 D HA 0.447 5.079 4.640 -0.015 0.000 0.246 834 D C 0.900 177.123 176.300 -0.129 0.000 1.042 834 D CA -0.629 53.316 54.000 -0.092 0.000 0.847 834 D CB 0.998 41.799 40.800 0.001 0.000 1.186 834 D HN 0.509 nan 8.370 nan 0.000 0.461 835 R N 2.106 122.519 120.500 -0.145 0.000 2.397 835 R HA 0.299 4.630 4.340 -0.015 0.000 0.241 835 R C 1.451 177.774 176.300 0.038 0.000 0.914 835 R CA -0.063 55.980 56.100 -0.094 0.000 1.071 835 R CB 0.221 30.392 30.300 -0.214 0.000 1.116 835 R HN 0.397 nan 8.270 nan 0.000 0.524 836 G N 1.138 109.931 108.800 -0.012 0.000 2.418 836 G HA2 0.049 4.000 3.960 -0.015 0.000 0.217 836 G HA3 0.049 4.000 3.960 -0.015 0.000 0.217 836 G C 1.075 175.950 174.900 -0.042 0.000 1.158 836 G CA 0.903 46.011 45.100 0.013 0.000 0.771 836 G HN 0.613 nan 8.290 nan 0.000 0.545 837 G N -2.352 106.380 108.800 -0.113 0.000 2.148 837 G HA2 -0.170 3.781 3.960 -0.015 0.000 0.120 837 G HA3 -0.170 3.781 3.960 -0.015 0.000 0.120 837 G C 0.145 174.716 174.900 -0.548 0.000 1.034 837 G CA -0.163 44.773 45.100 -0.273 0.000 0.710 837 G HN 0.522 nan 8.290 nan 0.000 0.495 838 C N 2.375 121.496 119.300 -0.300 0.000 2.773 838 C HA 0.243 4.694 4.460 -0.015 0.000 0.442 838 C C 2.279 177.145 174.990 -0.206 0.000 1.028 838 C CA -0.492 58.365 59.018 -0.268 0.000 1.164 838 C CB -1.828 25.846 27.740 -0.109 0.000 1.593 838 C HN 0.474 nan 8.230 nan 0.000 0.557 839 I N 2.621 123.053 120.570 -0.231 0.000 2.423 839 I HA -0.142 4.019 4.170 -0.015 0.000 0.254 839 I C 2.087 178.135 176.117 -0.115 0.000 1.151 839 I CA 1.469 62.697 61.300 -0.121 0.000 1.421 839 I CB -0.604 37.375 38.000 -0.035 0.000 1.079 839 I HN 0.607 nan 8.210 nan 0.000 0.431 840 N N 0.808 119.429 118.700 -0.132 0.000 2.609 840 N HA -0.058 4.673 4.740 -0.015 0.000 0.190 840 N C 1.761 177.198 175.510 -0.121 0.000 1.157 840 N CA 0.501 53.480 53.050 -0.119 0.000 0.918 840 N CB -0.084 38.319 38.487 -0.139 0.000 0.978 840 N HN 0.423 nan 8.380 nan 0.000 0.448 841 I N 0.140 120.633 120.570 -0.129 0.000 2.493 841 I HA -0.181 3.980 4.170 -0.015 0.000 0.254 841 I C 1.494 177.525 176.117 -0.144 0.000 1.160 841 I CA 0.806 62.027 61.300 -0.131 0.000 1.445 841 I CB 0.135 38.056 38.000 -0.131 0.000 1.086 841 I HN 0.089 nan 8.210 nan 0.000 0.433 842 L N -0.256 120.884 121.223 -0.139 0.000 2.529 842 L HA 0.064 4.395 4.340 -0.015 0.000 0.223 842 L C 1.123 177.928 176.870 -0.109 0.000 1.113 842 L CA -0.036 54.715 54.840 -0.148 0.000 0.861 842 L CB -0.706 41.260 42.059 -0.156 0.000 1.012 842 L HN 0.249 nan 8.230 nan 0.000 0.461 843 T N -1.212 113.294 114.554 -0.080 0.000 2.913 843 T HA 0.251 4.593 4.350 -0.015 0.000 0.297 843 T C -2.413 172.285 174.700 -0.004 0.000 1.029 843 T CA -1.788 60.287 62.100 -0.041 0.000 1.104 843 T CB 0.780 69.628 68.868 -0.035 0.000 0.964 843 T HN -0.106 nan 8.240 nan 0.000 0.532 844 P HA 0.174 nan 4.420 nan 0.000 0.271 844 P C -0.136 177.230 177.300 0.109 0.000 1.220 844 P CA -0.184 62.999 63.100 0.137 0.000 0.768 844 P CB 0.711 32.630 31.700 0.366 0.000 0.848 845 D N 2.371 122.783 120.400 0.021 0.000 2.339 845 D HA -0.013 4.619 4.640 -0.015 0.000 0.217 845 D C 0.764 176.995 176.300 -0.115 0.000 1.050 845 D CA -0.062 53.910 54.000 -0.047 0.000 0.856 845 D CB -0.234 40.503 40.800 -0.104 0.000 0.922 845 D HN 0.320 nan 8.370 nan 0.000 0.518 846 R N 0.599 121.048 120.500 -0.086 0.000 2.489 846 R HA 0.048 4.379 4.340 -0.015 0.000 0.287 846 R C -0.383 175.889 176.300 -0.046 0.000 1.053 846 R CA -0.384 55.567 56.100 -0.247 0.000 1.036 846 R CB 0.152 30.080 30.300 -0.620 0.000 0.966 846 R HN 0.043 nan 8.270 nan 0.000 0.432 847 Y N 3.701 123.937 120.300 -0.107 0.000 2.652 847 Y HA -0.146 4.396 4.550 -0.014 0.000 0.344 847 Y C 1.993 177.937 175.900 0.073 0.000 1.254 847 Y CA -0.494 57.580 58.100 -0.042 0.000 1.480 847 Y CB 0.561 38.963 38.460 -0.098 0.000 1.345 847 Y HN 0.589 nan 8.280 nan 0.000 0.617 848 I N 0.816 121.567 120.570 0.302 0.000 2.194 848 I HA -0.282 3.879 4.170 -0.015 0.000 0.246 848 I C 1.007 177.346 176.117 0.369 0.000 1.093 848 I CA 1.698 63.217 61.300 0.364 0.000 1.355 848 I CB -0.400 37.681 38.000 0.134 0.000 1.046 848 I HN 0.547 nan 8.210 nan 0.000 0.413 849 S N -1.388 114.394 115.700 0.136 0.000 2.671 849 S HA 0.277 4.738 4.470 -0.015 0.000 0.277 849 S C 0.460 175.053 174.600 -0.011 0.000 1.165 849 S CA -0.899 57.371 58.200 0.116 0.000 0.822 849 S CB 2.100 65.415 63.200 0.192 0.000 1.150 849 S HN 0.071 nan 8.310 nan 0.000 0.479 850 K N -0.509 119.851 120.400 -0.066 0.000 2.074 850 K HA -0.134 4.177 4.320 -0.015 0.000 0.209 850 K C 0.734 177.089 176.600 -0.409 0.000 1.048 850 K CA 2.014 58.130 56.287 -0.285 0.000 0.926 850 K CB -0.334 31.890 32.500 -0.459 0.000 0.713 850 K HN 0.726 nan 8.250 nan 0.000 0.444 851 Y N -1.195 119.182 120.300 0.128 0.000 2.430 851 Y HA 0.355 4.897 4.550 -0.014 0.000 0.248 851 Y C 0.368 176.207 175.900 -0.100 0.000 1.108 851 Y CA -0.234 57.942 58.100 0.126 0.000 1.264 851 Y CB 0.578 39.265 38.460 0.379 0.000 1.172 851 Y HN -0.036 nan 8.280 nan 0.000 0.520 852 A N 0.086 122.844 122.820 -0.104 0.000 2.671 852 A HA 0.308 4.619 4.320 -0.015 0.000 0.306 852 A C -0.116 176.750 177.584 -1.197 0.000 1.473 852 A CA -0.354 51.365 52.037 -0.529 0.000 1.155 852 A CB -1.134 17.786 19.000 -0.132 0.000 1.123 852 A HN 0.468 nan 8.150 nan 0.000 0.545 853 C N 3.276 121.385 119.300 -1.986 0.000 3.057 853 C HA 0.502 4.953 4.460 -0.015 0.000 0.563 853 C C 1.389 175.656 174.990 -1.205 0.000 1.129 853 C CA -0.191 57.664 59.018 -1.938 0.000 1.284 853 C CB -1.838 25.045 27.740 -1.429 0.000 1.532 853 C HN 0.880 nan 8.230 nan 0.000 0.631 854 G N 1.033 109.344 108.800 -0.815 0.000 2.685 854 G HA2 0.695 4.646 3.960 -0.015 0.000 0.298 854 G HA3 0.695 4.646 3.960 -0.015 0.000 0.298 854 G C -0.461 174.528 174.900 0.148 0.000 1.277 854 G CA -0.849 44.203 45.100 -0.080 0.000 0.986 854 G HN 0.536 nan 8.290 nan 0.000 0.487 855 M N 0.257 119.977 119.600 0.200 0.000 2.211 855 M HA 0.647 5.118 4.480 -0.015 0.000 0.356 855 M C 0.248 176.641 176.300 0.155 0.000 1.216 855 M CA -0.498 54.907 55.300 0.175 0.000 1.134 855 M CB 1.826 34.498 32.600 0.119 0.000 1.564 855 M HN 0.415 nan 8.290 nan 0.000 0.463 856 A N 3.060 125.980 122.820 0.167 0.000 2.630 856 A HA 0.252 4.563 4.320 -0.015 0.000 0.290 856 A C 0.662 178.258 177.584 0.019 0.000 1.267 856 A CA -0.594 51.498 52.037 0.092 0.000 0.950 856 A CB -0.791 18.285 19.000 0.127 0.000 1.144 856 A HN 1.025 nan 8.150 nan 0.000 0.527 857 N N 1.670 120.394 118.700 0.040 0.000 2.049 857 N HA -0.217 4.514 4.740 -0.015 0.000 0.198 857 N C 0.982 176.482 175.510 -0.017 0.000 1.030 857 N CA 1.915 54.972 53.050 0.012 0.000 0.870 857 N CB -0.348 38.149 38.487 0.017 0.000 1.045 857 N HN 0.472 nan 8.380 nan 0.000 0.434 858 N N 0.149 118.842 118.700 -0.010 0.000 2.680 858 N HA -0.051 4.680 4.740 -0.015 0.000 0.197 858 N C -0.335 175.146 175.510 -0.048 0.000 1.288 858 N CA 0.762 53.800 53.050 -0.020 0.000 0.924 858 N CB -0.354 38.133 38.487 0.001 0.000 1.025 858 N HN 0.448 nan 8.380 nan 0.000 0.447 859 T N -2.045 112.456 114.554 -0.089 0.000 3.009 859 T HA 0.729 5.071 4.350 -0.015 0.000 0.346 859 T C -0.578 174.052 174.700 -0.117 0.000 1.092 859 T CA -0.934 61.084 62.100 -0.137 0.000 1.080 859 T CB 1.553 70.276 68.868 -0.242 0.000 1.037 859 T HN 0.076 nan 8.240 nan 0.000 0.487 860 A N 4.221 126.992 122.820 -0.081 0.000 2.381 860 A HA 0.747 5.058 4.320 -0.015 0.000 0.299 860 A C -0.629 176.919 177.584 -0.061 0.000 1.049 860 A CA -0.903 51.098 52.037 -0.061 0.000 0.715 860 A CB 1.162 20.121 19.000 -0.068 0.000 1.222 860 A HN 0.870 nan 8.150 nan 0.000 0.428 861 L N 3.020 124.222 121.223 -0.036 0.000 2.292 861 L HA 0.683 5.014 4.340 -0.015 0.000 0.284 861 L C 0.147 176.959 176.870 -0.098 0.000 1.065 861 L CA -0.520 54.313 54.840 -0.011 0.000 0.806 861 L CB 1.343 43.455 42.059 0.088 0.000 1.175 861 L HN 0.707 nan 8.230 nan 0.000 0.431 862 V N 0.017 119.869 119.914 -0.102 0.000 3.181 862 V HA 0.773 4.884 4.120 -0.015 0.000 0.307 862 V C -1.335 174.657 176.094 -0.169 0.000 1.310 862 V CA -0.760 61.384 62.300 -0.259 0.000 1.067 862 V CB 2.237 33.904 31.823 -0.260 0.000 1.081 862 V HN 0.666 nan 8.190 nan 0.000 0.453 863 E N 0.608 120.575 120.200 -0.388 0.000 2.293 863 E HA 0.783 5.125 4.350 -0.015 0.000 0.270 863 E C -1.078 175.316 176.600 -0.344 0.000 0.879 863 E CA -0.501 55.702 56.400 -0.328 0.000 0.756 863 E CB 1.874 31.352 29.700 -0.369 0.000 1.208 863 E HN 1.103 nan 8.360 nan 0.000 0.428 864 I N -0.173 120.355 120.570 -0.070 0.000 2.892 864 I HA 0.827 4.988 4.170 -0.015 0.000 0.306 864 I C -0.951 175.251 176.117 0.142 0.000 1.078 864 I CA -0.853 60.480 61.300 0.054 0.000 1.032 864 I CB 2.235 40.246 38.000 0.019 0.000 1.229 864 I HN 0.642 nan 8.210 nan 0.000 0.435 865 E N 2.373 122.679 120.200 0.177 0.000 2.416 865 E HA 0.409 4.750 4.350 -0.015 0.000 0.280 865 E C -1.716 174.976 176.600 0.153 0.000 1.055 865 E CA -1.278 55.220 56.400 0.164 0.000 0.825 865 E CB 1.375 31.200 29.700 0.209 0.000 1.312 865 E HN 0.542 nan 8.360 nan 0.000 0.452 866 K N 0.712 121.190 120.400 0.131 0.000 2.448 866 K HA 0.034 4.346 4.320 -0.015 0.000 0.278 866 K C -0.847 175.883 176.600 0.217 0.000 1.009 866 K CA -0.201 56.169 56.287 0.138 0.000 0.995 866 K CB 0.447 33.000 32.500 0.089 0.000 0.917 866 K HN 0.447 nan 8.250 nan 0.000 0.481 867 W N 5.465 126.777 121.300 0.019 0.000 2.419 867 W HA 0.026 4.678 4.660 -0.013 0.000 0.312 867 W C 0.490 177.039 176.519 0.050 0.000 1.323 867 W CA -0.801 56.569 57.345 0.042 0.000 1.293 867 W CB 0.250 29.717 29.460 0.012 0.000 1.324 867 W HN 0.694 nan 8.180 nan 0.000 0.512 868 D N 2.808 123.138 120.400 -0.116 0.000 2.347 868 D HA 0.058 4.689 4.640 -0.015 0.000 0.215 868 D C 1.630 177.552 176.300 -0.630 0.000 0.976 868 D CA 1.041 54.879 54.000 -0.270 0.000 0.884 868 D CB -0.173 40.573 40.800 -0.091 0.000 0.915 868 D HN 0.701 nan 8.370 nan 0.000 0.526 869 G N 0.140 108.113 108.800 -1.377 0.000 2.231 869 G HA2 -0.233 3.718 3.960 -0.015 0.000 0.206 869 G HA3 -0.233 3.718 3.960 -0.015 0.000 0.206 869 G C -0.087 174.529 174.900 -0.473 0.000 0.996 869 G CA 0.053 44.269 45.100 -1.475 0.000 0.645 869 G HN 0.555 nan 8.290 nan 0.000 0.498 870 D N 1.169 121.484 120.400 -0.142 0.000 2.400 870 D HA 0.315 4.947 4.640 -0.015 0.000 0.238 870 D C 1.796 178.264 176.300 0.281 0.000 1.157 870 D CA 0.496 54.435 54.000 -0.102 0.000 0.889 870 D CB 0.676 41.100 40.800 -0.627 0.000 1.199 870 D HN 0.518 nan 8.370 nan 0.000 0.436 871 K N 1.793 122.265 120.400 0.120 0.000 2.400 871 K HA -0.036 4.276 4.320 -0.015 0.000 0.194 871 K C -0.026 176.756 176.600 0.303 0.000 1.033 871 K CA -0.184 56.258 56.287 0.258 0.000 1.021 871 K CB -0.222 32.361 32.500 0.138 0.000 0.808 871 K HN 0.458 nan 8.250 nan 0.000 0.505 872 Y N 1.873 122.244 120.300 0.118 0.000 2.988 872 Y HA -0.213 4.332 4.550 -0.009 0.000 0.193 872 Y C -0.317 175.590 175.900 0.011 0.000 1.388 872 Y CA 0.607 58.741 58.100 0.056 0.000 0.904 872 Y CB -2.046 36.493 38.460 0.133 0.000 1.297 872 Y HN 0.413 nan 8.280 nan 0.000 0.432 873 E N 2.468 122.691 120.200 0.038 0.000 1.979 873 E HA 0.345 4.686 4.350 -0.015 0.000 0.285 873 E C 0.852 177.401 176.600 -0.086 0.000 1.188 873 E CA 0.131 56.547 56.400 0.025 0.000 1.214 873 E CB -0.326 29.389 29.700 0.025 0.000 1.210 873 E HN 0.622 nan 8.360 nan 0.000 0.477 874 I N -0.997 119.405 120.570 -0.280 0.000 4.160 874 I HA 0.282 4.444 4.170 -0.015 0.000 0.325 874 I C -0.721 175.089 176.117 -0.512 0.000 1.455 874 I CA -0.701 60.359 61.300 -0.399 0.000 1.142 874 I CB 0.045 37.781 38.000 -0.441 0.000 1.262 874 I HN 0.067 nan 8.210 nan 0.000 0.483 875 Y N 0.000 120.351 120.300 0.084 0.000 2.660 875 Y HA 0.000 4.544 4.550 -0.010 0.000 0.201 875 Y CA 0.000 58.143 58.100 0.072 0.000 1.940 875 Y CB 0.000 38.505 38.460 0.074 0.000 1.050 875 Y HN 0.000 nan 8.280 nan 0.000 0.758