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 3m6d_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMIRKYRYGA PFDTEALTEK IETAEEAFPY GEISQKEGFA FTYIMDEDDI DATA SEQUENCE VYGLGESNRG INKRGYCYIS NCTDDPIHTE DKRSLYGAHN FIIVSGKTTF DATA SEQUENCE GLFFDYPSKL TFDIGYTRMD TLKVSCENAD LDIYVIEGEN AYDIVKQFRR DATA SEQUENCE VIGRSYIPPK FAFGFGQSRW GYTTKEDFRA VAKGYRENHI PIDMIYMDID DATA SEQUENCE YMQDFKDFTV NEKNFPDFPE FVKEMKDQEL RLIPIIDAGV KVEKGYEVYE DATA SEQUENCE EGVKNNYFCK REDGSDFVAA VWPGDTHFPD MLNPEARKWF GDKYRFLIDQ DATA SEQUENCE GIEGFWNAMN EPAIFYSSEG LAEAKEFAGE FAKDTEGKIH PWAMQAKMKD DATA SEQUENCE IVNSPEDYKR FYHNVNGKKI RHDKVHNLFG YNMTRAAGEA FERIDPEKRF DATA SEQUENCE LMFSRSSYIG MHRYGGIWMG DNKSWWSHIL LNLKMLPSLN MCGFMYTGAD DATA SEQUENCE LGGFGDDTTR DLLLRFLALG VFTPLMRDHA AXXXXXXECY QFENIEDFRS DATA SEQUENCE VINARYRLVP YLYSEYMKAA LNDDMYFKPL GFVYPDDKMA IRVEDQLMLG DATA SEQUENCE NEIMIAPVYE QNARGRYVYL PEEMKFIKFM PDGSISEEVL EKGVHYVDVA DATA SEQUENCE LNEVPLFIRS GKCIPVAEAA ECVKDIDTEN MQLIGYEGSS YTLYEDDGIH DATA SEQUENCE KDYDKKENYR VLTK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.590 177.584 0.010 0.000 1.274 0 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 0 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 1 M N 0.856 120.470 119.600 0.023 0.000 2.394 1 M HA 0.379 4.858 4.480 -0.002 0.000 0.264 1 M C -0.150 176.192 176.300 0.070 0.000 1.073 1 M CA 1.332 56.657 55.300 0.042 0.000 1.111 1 M CB -0.344 32.278 32.600 0.036 0.000 1.401 1 M HN 0.408 nan 8.290 nan 0.000 0.448 2 I N -0.654 119.958 120.570 0.071 0.000 2.689 2 I HA 0.436 4.605 4.170 -0.002 0.000 0.299 2 I C -0.444 175.707 176.117 0.056 0.000 1.059 2 I CA -0.910 60.458 61.300 0.112 0.000 1.055 2 I CB 2.256 40.356 38.000 0.166 0.000 1.243 2 I HN -0.120 nan 8.210 nan 0.000 0.425 3 R N 2.775 123.305 120.500 0.049 0.000 2.867 3 R HA 0.634 4.973 4.340 -0.002 0.000 0.268 3 R C -1.069 175.087 176.300 -0.240 0.000 1.014 3 R CA -1.199 54.821 56.100 -0.132 0.000 0.946 3 R CB 2.648 32.849 30.300 -0.165 0.000 1.208 3 R HN 0.450 nan 8.270 nan 0.000 0.477 4 K N 1.899 121.974 120.400 -0.541 0.000 2.502 4 K HA 0.314 4.633 4.320 -0.002 0.000 0.254 4 K C -1.663 174.557 176.600 -0.634 0.000 0.947 4 K CA -0.461 55.462 56.287 -0.608 0.000 0.834 4 K CB 1.052 33.142 32.500 -0.684 0.000 1.112 4 K HN 0.512 nan 8.250 nan 0.000 0.427 5 Y N 2.920 123.135 120.300 -0.143 0.000 2.342 5 Y HA 0.335 4.884 4.550 -0.002 0.000 0.338 5 Y C 0.257 176.063 175.900 -0.157 0.000 0.965 5 Y CA -0.808 57.251 58.100 -0.068 0.000 1.159 5 Y CB 1.295 39.913 38.460 0.264 0.000 1.157 5 Y HN 0.376 nan 8.280 nan 0.000 0.486 6 R N 3.305 123.655 120.500 -0.251 0.000 2.407 6 R HA 0.524 4.863 4.340 -0.002 0.000 0.303 6 R C -1.914 174.088 176.300 -0.498 0.000 0.981 6 R CA -0.548 55.415 56.100 -0.228 0.000 0.905 6 R CB 0.784 30.989 30.300 -0.159 0.000 1.099 6 R HN 0.681 nan 8.270 nan 0.000 0.459 7 Y N 2.954 123.210 120.300 -0.075 0.000 2.425 7 Y HA 0.479 5.028 4.550 -0.002 0.000 0.344 7 Y C 0.966 176.829 175.900 -0.061 0.000 0.969 7 Y CA 0.171 58.221 58.100 -0.082 0.000 1.052 7 Y CB 2.329 40.674 38.460 -0.191 0.000 1.215 7 Y HN 1.035 nan 8.280 nan 0.000 0.451 8 G N 1.534 110.392 108.800 0.096 0.000 2.552 8 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.265 8 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.265 8 G C -0.267 174.668 174.900 0.058 0.000 1.234 8 G CA -0.193 44.953 45.100 0.076 0.000 0.944 8 G HN 1.333 nan 8.290 nan 0.000 0.568 9 A N 1.783 124.647 122.820 0.073 0.000 3.158 9 A HA 0.702 5.021 4.320 -0.002 0.000 0.319 9 A C -1.356 176.289 177.584 0.102 0.000 1.204 9 A CA -0.204 51.875 52.037 0.069 0.000 0.992 9 A CB 0.070 19.110 19.000 0.066 0.000 1.110 9 A HN 0.748 nan 8.150 nan 0.000 0.519 10 P HA -0.066 nan 4.420 nan 0.000 0.265 10 P C -0.375 177.029 177.300 0.173 0.000 1.187 10 P CA 0.325 63.525 63.100 0.167 0.000 0.766 10 P CB 0.326 32.122 31.700 0.159 0.000 0.820 11 F N 2.444 122.437 119.950 0.071 0.000 2.456 11 F HA 0.078 4.604 4.527 -0.002 0.000 0.358 11 F C 0.907 176.744 175.800 0.062 0.000 1.095 11 F CA -0.057 57.968 58.000 0.041 0.000 1.216 11 F CB 0.287 39.285 39.000 -0.004 0.000 1.125 11 F HN 0.217 nan 8.300 nan 0.000 0.549 12 D N 3.748 124.007 120.400 -0.236 0.000 2.371 12 D HA 0.028 4.666 4.640 -0.002 0.000 0.256 12 D C 0.905 177.262 176.300 0.095 0.000 1.193 12 D CA 0.281 54.248 54.000 -0.055 0.000 0.881 12 D CB 1.233 41.948 40.800 -0.142 0.000 1.143 12 D HN 0.703 nan 8.370 nan 0.000 0.473 13 T N -0.002 114.708 114.554 0.260 0.000 3.054 13 T HA 0.102 4.451 4.350 -0.002 0.000 0.255 13 T C 0.663 175.582 174.700 0.364 0.000 1.035 13 T CA -0.301 61.986 62.100 0.313 0.000 0.941 13 T CB -0.231 68.867 68.868 0.384 0.000 1.026 13 T HN 0.554 nan 8.240 nan 0.000 0.533 14 E N 0.375 120.740 120.200 0.274 0.000 2.325 14 E HA -0.299 4.050 4.350 -0.002 0.000 0.232 14 E C 1.288 178.099 176.600 0.351 0.000 1.276 14 E CA 0.161 56.725 56.400 0.273 0.000 0.717 14 E CB -1.356 28.489 29.700 0.241 0.000 1.192 14 E HN 0.770 nan 8.360 nan 0.000 0.380 15 A N -0.311 122.732 122.820 0.372 0.000 1.855 15 A HA -0.008 4.311 4.320 -0.002 0.000 0.215 15 A C 0.942 178.547 177.584 0.035 0.000 1.191 15 A CA 0.802 53.006 52.037 0.279 0.000 0.613 15 A CB 0.164 19.423 19.000 0.431 0.000 0.829 15 A HN 0.200 nan 8.150 nan 0.000 0.442 16 L N 0.657 121.885 121.223 0.007 0.000 2.290 16 L HA 0.230 4.569 4.340 -0.002 0.000 0.284 16 L C 1.567 178.421 176.870 -0.027 0.000 1.078 16 L CA 0.601 55.377 54.840 -0.108 0.000 0.815 16 L CB 1.598 43.578 42.059 -0.131 0.000 1.162 16 L HN 0.439 nan 8.230 nan 0.000 0.435 17 T N -1.312 113.202 114.554 -0.067 0.000 3.081 17 T HA 0.092 4.441 4.350 -0.002 0.000 0.255 17 T C 0.655 175.344 174.700 -0.018 0.000 1.113 17 T CA -0.045 62.036 62.100 -0.031 0.000 1.082 17 T CB -0.082 68.754 68.868 -0.053 0.000 0.939 17 T HN 0.345 nan 8.240 nan 0.000 0.506 18 E N 1.804 121.989 120.200 -0.025 0.000 2.200 18 E HA 0.421 4.770 4.350 -0.002 0.000 0.283 18 E C -0.450 176.184 176.600 0.056 0.000 1.015 18 E CA -0.504 55.900 56.400 0.006 0.000 0.819 18 E CB 0.906 30.603 29.700 -0.004 0.000 1.081 18 E HN 0.033 nan 8.360 nan 0.000 0.397 19 K N 5.536 125.968 120.400 0.053 0.000 2.219 19 K HA 0.169 4.488 4.320 -0.002 0.000 0.280 19 K C -0.870 175.772 176.600 0.071 0.000 1.104 19 K CA -0.348 55.983 56.287 0.073 0.000 0.925 19 K CB -0.146 32.381 32.500 0.045 0.000 1.261 19 K HN 0.395 nan 8.250 nan 0.000 0.445 20 I N 2.284 122.925 120.570 0.118 0.000 2.532 20 I HA 0.295 4.463 4.170 -0.002 0.000 0.292 20 I C 0.702 176.816 176.117 -0.005 0.000 1.014 20 I CA -0.482 60.857 61.300 0.065 0.000 1.340 20 I CB 0.995 39.060 38.000 0.109 0.000 1.422 20 I HN 0.649 nan 8.210 nan 0.000 0.528 21 E N 2.241 122.412 120.200 -0.050 0.000 2.248 21 E HA 0.261 4.610 4.350 -0.002 0.000 0.272 21 E C -0.628 175.883 176.600 -0.148 0.000 1.008 21 E CA -0.576 55.777 56.400 -0.079 0.000 0.856 21 E CB 1.130 30.793 29.700 -0.062 0.000 1.120 21 E HN 0.526 nan 8.360 nan 0.000 0.397 22 T N 2.404 116.866 114.554 -0.152 0.000 2.759 22 T HA 0.169 4.518 4.350 -0.002 0.000 0.273 22 T C -0.077 174.480 174.700 -0.238 0.000 0.938 22 T CA -0.184 61.790 62.100 -0.210 0.000 1.197 22 T CB -0.007 68.767 68.868 -0.157 0.000 0.887 22 T HN 0.467 nan 8.240 nan 0.000 0.540 23 A N 3.633 126.235 122.820 -0.363 0.000 2.462 23 A HA 0.273 4.592 4.320 -0.002 0.000 0.243 23 A C 1.042 178.460 177.584 -0.277 0.000 1.076 23 A CA -0.412 51.408 52.037 -0.360 0.000 0.773 23 A CB 0.270 18.933 19.000 -0.561 0.000 1.010 23 A HN 0.701 nan 8.150 nan 0.000 0.493 24 E N 0.902 121.011 120.200 -0.151 0.000 2.558 24 E HA 0.063 4.412 4.350 -0.002 0.000 0.205 24 E C 0.351 176.940 176.600 -0.019 0.000 1.006 24 E CA 0.067 56.419 56.400 -0.080 0.000 0.961 24 E CB 0.227 29.887 29.700 -0.066 0.000 1.044 24 E HN 0.916 nan 8.360 nan 0.000 0.465 25 E N -0.263 119.949 120.200 0.019 0.000 2.601 25 E HA 0.659 5.008 4.350 -0.002 0.000 0.250 25 E C -0.245 176.443 176.600 0.147 0.000 1.099 25 E CA -0.999 55.440 56.400 0.065 0.000 0.968 25 E CB 1.068 30.798 29.700 0.050 0.000 1.290 25 E HN -0.112 nan 8.360 nan 0.000 0.505 26 A N 0.522 123.410 122.820 0.112 0.000 2.340 26 A HA 0.307 4.626 4.320 -0.002 0.000 0.268 26 A C -0.664 176.978 177.584 0.096 0.000 1.100 26 A CA -0.538 51.577 52.037 0.129 0.000 0.803 26 A CB -0.114 18.935 19.000 0.081 0.000 1.043 26 A HN 0.532 nan 8.150 nan 0.000 0.488 27 F N 3.670 123.578 119.950 -0.071 0.000 2.543 27 F HA 0.319 4.845 4.527 -0.002 0.000 0.375 27 F C -0.899 174.732 175.800 -0.282 0.000 1.075 27 F CA -1.156 56.635 58.000 -0.347 0.000 1.225 27 F CB 1.086 39.968 39.000 -0.197 0.000 1.099 27 F HN 0.452 nan 8.300 nan 0.000 0.561 28 P HA 0.020 nan 4.420 nan 0.000 0.255 28 P C -1.314 175.465 177.300 -0.867 0.000 1.248 28 P CA 0.651 63.303 63.100 -0.746 0.000 0.807 28 P CB 0.184 31.309 31.700 -0.957 0.000 1.150 29 Y N 0.037 120.226 120.300 -0.185 0.000 2.331 29 Y HA 0.508 5.057 4.550 -0.002 0.000 0.326 29 Y C 1.089 177.272 175.900 0.471 0.000 1.020 29 Y CA -0.442 57.666 58.100 0.012 0.000 1.136 29 Y CB 1.612 39.734 38.460 -0.563 0.000 1.157 29 Y HN 0.150 nan 8.280 nan 0.000 0.444 30 G N 2.456 111.552 108.800 0.495 0.000 2.750 30 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.228 30 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.228 30 G C -0.750 174.241 174.900 0.151 0.000 1.367 30 G CA -0.780 44.484 45.100 0.272 0.000 0.871 30 G HN 0.576 nan 8.290 nan 0.000 0.560 31 E N -0.412 119.773 120.200 -0.025 0.000 2.191 31 E HA 0.475 4.824 4.350 -0.002 0.000 0.278 31 E C 0.253 176.796 176.600 -0.095 0.000 0.972 31 E CA -0.852 55.530 56.400 -0.031 0.000 0.804 31 E CB 1.351 31.016 29.700 -0.059 0.000 1.110 31 E HN 0.356 nan 8.360 nan 0.000 0.394 32 I N 1.607 122.135 120.570 -0.070 0.000 2.440 32 I HA 0.176 4.345 4.170 -0.002 0.000 0.294 32 I C 0.266 176.279 176.117 -0.174 0.000 0.995 32 I CA -0.076 61.113 61.300 -0.184 0.000 1.306 32 I CB 1.414 39.333 38.000 -0.135 0.000 1.407 32 I HN 0.330 nan 8.210 nan 0.000 0.501 33 S N 4.494 120.028 115.700 -0.277 0.000 2.733 33 S HA 0.352 4.821 4.470 -0.002 0.000 0.294 33 S C -0.018 174.466 174.600 -0.193 0.000 1.149 33 S CA -0.519 57.570 58.200 -0.185 0.000 1.034 33 S CB 0.970 64.075 63.200 -0.159 0.000 1.015 33 S HN 0.607 nan 8.310 nan 0.000 0.486 34 Q N 2.978 122.735 119.800 -0.071 0.000 2.222 34 Q HA 0.239 4.578 4.340 -0.002 0.000 0.206 34 Q C 1.490 177.487 176.000 -0.005 0.000 0.877 34 Q CA -0.151 55.650 55.803 -0.003 0.000 0.958 34 Q CB 0.313 29.098 28.738 0.078 0.000 1.075 34 Q HN 0.610 nan 8.270 nan 0.000 0.483 35 K N 1.091 121.470 120.400 -0.035 0.000 2.032 35 K HA -0.138 4.181 4.320 -0.002 0.000 0.209 35 K C 0.684 177.273 176.600 -0.017 0.000 1.048 35 K CA 1.069 57.341 56.287 -0.024 0.000 0.927 35 K CB 0.364 32.841 32.500 -0.039 0.000 0.712 35 K HN 0.071 nan 8.250 nan 0.000 0.441 36 E N -0.555 119.627 120.200 -0.031 0.000 2.939 36 E HA 0.157 4.506 4.350 -0.002 0.000 0.215 36 E C 0.277 176.872 176.600 -0.008 0.000 1.025 36 E CA 0.270 56.658 56.400 -0.020 0.000 1.259 36 E CB 1.041 30.721 29.700 -0.032 0.000 1.228 36 E HN 0.535 nan 8.360 nan 0.000 0.443 37 G N 1.472 110.280 108.800 0.013 0.000 3.355 37 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.247 37 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.247 37 G C -0.578 174.378 174.900 0.094 0.000 1.818 37 G CA -0.194 44.932 45.100 0.044 0.000 1.309 37 G HN 0.270 nan 8.290 nan 0.000 0.546 38 F N 1.663 121.535 119.950 -0.129 0.000 2.608 38 F HA 0.803 5.329 4.527 -0.002 0.000 0.309 38 F C -0.517 175.174 175.800 -0.181 0.000 1.103 38 F CA 0.282 58.167 58.000 -0.191 0.000 0.954 38 F CB 1.798 40.634 39.000 -0.274 0.000 1.267 38 F HN 1.491 nan 8.300 nan 0.000 0.444 39 A N 4.920 127.063 122.820 -1.129 0.000 2.520 39 A HA 0.750 5.068 4.320 -0.002 0.000 0.298 39 A C -2.476 174.595 177.584 -0.854 0.000 1.051 39 A CA -0.526 50.997 52.037 -0.856 0.000 0.690 39 A CB 1.183 19.940 19.000 -0.405 0.000 1.281 39 A HN 0.940 nan 8.150 nan 0.000 0.402 40 F N 1.528 121.091 119.950 -0.645 0.000 2.520 40 F HA 0.743 5.269 4.527 -0.002 0.000 0.322 40 F C -0.304 175.417 175.800 -0.131 0.000 1.103 40 F CA -0.264 57.526 58.000 -0.349 0.000 0.926 40 F CB 2.516 41.424 39.000 -0.154 0.000 1.154 40 F HN 0.415 nan 8.300 nan 0.000 0.453 41 T N 5.264 119.238 114.554 -0.966 0.000 3.198 41 T HA 0.179 4.528 4.350 -0.002 0.000 0.352 41 T C -1.215 173.162 174.700 -0.539 0.000 1.197 41 T CA -0.229 61.509 62.100 -0.603 0.000 1.427 41 T CB -0.402 68.277 68.868 -0.315 0.000 0.983 41 T HN 0.608 nan 8.240 nan 0.000 0.560 42 Y N 3.286 123.179 120.300 -0.679 0.000 2.304 42 Y HA 0.492 5.041 4.550 -0.002 0.000 0.328 42 Y C -0.033 175.822 175.900 -0.075 0.000 1.123 42 Y CA -1.310 56.648 58.100 -0.237 0.000 1.218 42 Y CB 0.545 39.062 38.460 0.095 0.000 1.207 42 Y HN 0.383 nan 8.280 nan 0.000 0.495 43 I N 7.864 128.106 120.570 -0.548 0.000 2.301 43 I HA 0.151 4.320 4.170 -0.002 0.000 0.292 43 I C -0.190 175.566 176.117 -0.602 0.000 1.046 43 I CA -0.159 60.888 61.300 -0.422 0.000 1.282 43 I CB 0.536 38.355 38.000 -0.302 0.000 1.409 43 I HN 0.699 nan 8.210 nan 0.000 0.484 44 M N 4.377 123.823 119.600 -0.257 0.000 2.233 44 M HA 0.147 4.626 4.480 -0.002 0.000 0.350 44 M C 0.220 176.478 176.300 -0.070 0.000 1.176 44 M CA -0.318 54.927 55.300 -0.093 0.000 1.150 44 M CB 0.423 33.057 32.600 0.058 0.000 1.530 44 M HN 0.387 nan 8.290 nan 0.000 0.459 45 D N 1.936 122.326 120.400 -0.017 0.000 2.425 45 D HA -0.027 4.612 4.640 -0.002 0.000 0.247 45 D C 1.107 177.409 176.300 0.003 0.000 1.147 45 D CA 0.116 54.115 54.000 -0.003 0.000 0.879 45 D CB 0.875 41.691 40.800 0.028 0.000 1.179 45 D HN 0.719 nan 8.370 nan 0.000 0.456 46 E N 1.961 122.157 120.200 -0.006 0.000 2.197 46 E HA -0.349 4.000 4.350 -0.002 0.000 0.205 46 E C 0.802 177.401 176.600 -0.002 0.000 1.029 46 E CA 1.580 57.977 56.400 -0.005 0.000 0.828 46 E CB -0.125 29.570 29.700 -0.009 0.000 0.737 46 E HN 0.471 nan 8.360 nan 0.000 0.464 47 D N 1.144 121.546 120.400 0.004 0.000 2.347 47 D HA -0.010 4.629 4.640 -0.002 0.000 0.215 47 D C -0.348 175.954 176.300 0.003 0.000 0.976 47 D CA 0.509 54.512 54.000 0.004 0.000 0.884 47 D CB -0.283 40.524 40.800 0.011 0.000 0.915 47 D HN 0.205 nan 8.370 nan 0.000 0.526 48 D N 0.001 120.406 120.400 0.008 0.000 2.399 48 D HA 0.140 4.779 4.640 -0.002 0.000 0.241 48 D C 0.451 176.729 176.300 -0.038 0.000 1.133 48 D CA 0.245 54.246 54.000 0.002 0.000 0.890 48 D CB 1.142 41.961 40.800 0.031 0.000 1.201 48 D HN 0.069 nan 8.370 nan 0.000 0.432 49 I N 1.334 121.856 120.570 -0.080 0.000 2.404 49 I HA 0.211 4.380 4.170 -0.002 0.000 0.293 49 I C -0.444 175.516 176.117 -0.262 0.000 0.992 49 I CA -1.039 60.138 61.300 -0.204 0.000 1.149 49 I CB 1.817 39.629 38.000 -0.313 0.000 1.315 49 I HN -0.057 nan 8.210 nan 0.000 0.446 50 V N 6.601 126.358 119.914 -0.261 0.000 2.407 50 V HA 0.321 4.440 4.120 -0.002 0.000 0.278 50 V C -0.760 175.153 176.094 -0.302 0.000 1.037 50 V CA -0.556 61.623 62.300 -0.200 0.000 0.900 50 V CB 0.807 32.587 31.823 -0.072 0.000 0.983 50 V HN 0.401 nan 8.190 nan 0.000 0.459 51 Y N 2.634 122.865 120.300 -0.114 0.000 2.446 51 Y HA 0.821 5.370 4.550 -0.002 0.000 0.338 51 Y C 0.878 176.644 175.900 -0.223 0.000 1.055 51 Y CA 0.807 58.836 58.100 -0.118 0.000 1.101 51 Y CB 2.036 40.486 38.460 -0.018 0.000 1.221 51 Y HN 0.976 nan 8.280 nan 0.000 0.460 52 G N 0.533 109.322 108.800 -0.018 0.000 2.460 52 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.207 52 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.207 52 G C -0.154 174.640 174.900 -0.177 0.000 1.170 52 G CA -0.400 44.638 45.100 -0.105 0.000 1.151 52 G HN 0.943 nan 8.290 nan 0.000 0.575 53 L N 0.279 121.397 121.223 -0.175 0.000 4.496 53 L HA -0.152 4.187 4.340 -0.002 0.000 0.419 53 L C 2.185 179.052 176.870 -0.005 0.000 1.139 53 L CA 1.523 56.246 54.840 -0.195 0.000 0.975 53 L CB -1.739 40.020 42.059 -0.501 0.000 2.099 53 L HN 2.915 nan 8.230 nan 0.000 0.818 54 G N 0.414 109.281 108.800 0.112 0.000 2.634 54 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.309 54 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.309 54 G C 0.061 175.031 174.900 0.117 0.000 1.265 54 G CA 0.744 45.972 45.100 0.213 0.000 0.998 54 G HN 0.591 nan 8.290 nan 0.000 0.551 55 E N 0.953 121.267 120.200 0.190 0.000 2.220 55 E HA 0.449 4.798 4.350 -0.002 0.000 0.272 55 E C 0.206 176.758 176.600 -0.079 0.000 1.099 55 E CA 0.578 56.990 56.400 0.020 0.000 0.907 55 E CB -0.081 29.632 29.700 0.022 0.000 1.022 55 E HN 1.102 nan 8.360 nan 0.000 0.428 56 S N 4.002 119.643 115.700 -0.098 0.000 2.611 56 S HA 0.235 4.704 4.470 -0.002 0.000 0.270 56 S C -0.867 173.702 174.600 -0.052 0.000 1.131 56 S CA -1.110 57.026 58.200 -0.106 0.000 0.826 56 S CB 1.010 64.085 63.200 -0.208 0.000 1.095 56 S HN 0.478 nan 8.310 nan 0.000 0.461 57 N N 1.353 120.098 118.700 0.076 0.000 2.294 57 N HA 0.505 5.244 4.740 -0.002 0.000 0.248 57 N C 0.518 176.118 175.510 0.151 0.000 1.300 57 N CA 0.297 53.411 53.050 0.107 0.000 0.925 57 N CB -0.166 38.410 38.487 0.149 0.000 1.188 57 N HN 0.817 nan 8.380 nan 0.000 0.512 58 R N -1.881 118.679 120.500 0.100 0.000 3.906 58 R HA -0.167 4.171 4.340 -0.002 0.000 0.449 58 R C 0.495 176.822 176.300 0.044 0.000 0.241 58 R CA 0.968 57.121 56.100 0.088 0.000 1.420 58 R CB -1.900 28.504 30.300 0.173 0.000 1.053 58 R HN 0.679 nan 8.270 nan 0.000 0.539 59 G N -0.401 108.423 108.800 0.041 0.000 2.651 59 G HA2 0.413 4.372 3.960 -0.002 0.000 0.260 59 G HA3 0.413 4.372 3.960 -0.002 0.000 0.260 59 G C 1.281 176.161 174.900 -0.033 0.000 1.216 59 G CA -0.087 45.011 45.100 -0.003 0.000 0.913 59 G HN 0.470 nan 8.290 nan 0.000 0.535 60 I N -0.213 120.332 120.570 -0.042 0.000 2.226 60 I HA -0.125 4.044 4.170 -0.002 0.000 0.245 60 I C 1.144 177.198 176.117 -0.106 0.000 1.100 60 I CA 0.692 61.971 61.300 -0.036 0.000 1.374 60 I CB -0.130 37.871 38.000 0.002 0.000 1.057 60 I HN 0.329 nan 8.210 nan 0.000 0.413 61 N N 1.807 120.418 118.700 -0.148 0.000 2.415 61 N HA 0.009 4.748 4.740 -0.002 0.000 0.246 61 N C 0.583 176.034 175.510 -0.098 0.000 1.078 61 N CA 0.091 53.006 53.050 -0.224 0.000 0.942 61 N CB 0.627 38.993 38.487 -0.201 0.000 1.140 61 N HN -0.047 nan 8.380 nan 0.000 0.501 62 K N 2.517 122.857 120.400 -0.100 0.000 2.486 62 K HA 0.059 4.378 4.320 -0.002 0.000 0.194 62 K C 0.285 177.009 176.600 0.208 0.000 1.033 62 K CA 0.249 56.554 56.287 0.030 0.000 1.004 62 K CB -0.053 32.334 32.500 -0.189 0.000 0.798 62 K HN 0.547 nan 8.250 nan 0.000 0.495 63 R N 0.207 120.769 120.500 0.104 0.000 2.756 63 R HA 0.133 4.471 4.340 -0.002 0.000 0.264 63 R C 0.913 177.310 176.300 0.161 0.000 1.026 63 R CA 0.977 57.156 56.100 0.131 0.000 1.121 63 R CB -0.041 30.297 30.300 0.063 0.000 0.999 63 R HN 0.344 nan 8.270 nan 0.000 0.449 64 G N 0.287 109.190 108.800 0.172 0.000 2.131 64 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.201 64 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.201 64 G C -0.871 174.216 174.900 0.312 0.000 1.000 64 G CA -0.127 45.083 45.100 0.184 0.000 0.680 64 G HN 0.573 nan 8.290 nan 0.000 0.514 65 Y N -1.821 118.511 120.300 0.053 0.000 2.721 65 Y HA 0.442 4.990 4.550 -0.002 0.000 0.357 65 Y C 0.154 175.764 175.900 -0.484 0.000 1.183 65 Y CA -0.742 57.263 58.100 -0.158 0.000 1.231 65 Y CB 0.199 38.484 38.460 -0.292 0.000 1.390 65 Y HN 0.561 nan 8.280 nan 0.000 0.488 66 C N 3.419 121.944 119.300 -1.290 0.000 2.595 66 C HA 0.680 5.139 4.460 -0.002 0.000 0.384 66 C C -1.096 173.293 174.990 -1.002 0.000 1.289 66 C CA 0.172 58.598 59.018 -0.986 0.000 2.372 66 C CB -0.725 26.292 27.740 -1.204 0.000 2.593 66 C HN 0.584 nan 8.230 nan 0.000 0.639 67 Y N 2.195 122.429 120.300 -0.109 0.000 2.519 67 Y HA 0.586 5.135 4.550 -0.001 0.000 0.336 67 Y C -0.147 175.789 175.900 0.060 0.000 1.089 67 Y CA -0.751 57.333 58.100 -0.027 0.000 1.025 67 Y CB 0.910 39.349 38.460 -0.036 0.000 1.318 67 Y HN 0.362 nan 8.280 nan 0.000 0.452 68 I N 2.158 122.835 120.570 0.178 0.000 2.493 68 I HA 0.225 4.394 4.170 -0.002 0.000 0.279 68 I C -0.489 175.712 176.117 0.141 0.000 1.045 68 I CA -0.526 60.864 61.300 0.151 0.000 1.106 68 I CB 1.586 39.620 38.000 0.056 0.000 1.216 68 I HN 0.561 nan 8.210 nan 0.000 0.459 69 S N 5.233 121.058 115.700 0.208 0.000 2.589 69 S HA 0.034 4.503 4.470 -0.002 0.000 0.306 69 S C -0.039 174.624 174.600 0.105 0.000 1.221 69 S CA 0.409 58.702 58.200 0.156 0.000 1.159 69 S CB -0.575 62.785 63.200 0.266 0.000 0.990 69 S HN 0.691 nan 8.310 nan 0.000 0.514 70 N N 2.187 120.916 118.700 0.048 0.000 3.127 70 N HA 0.106 4.845 4.740 -0.002 0.000 0.239 70 N C -1.477 174.040 175.510 0.011 0.000 1.200 70 N CA -0.449 52.633 53.050 0.054 0.000 0.924 70 N CB 0.296 38.841 38.487 0.096 0.000 1.583 70 N HN 0.444 nan 8.380 nan 0.000 0.645 71 C N 2.774 121.991 119.300 -0.139 0.000 2.610 71 C HA 0.545 5.004 4.460 -0.002 0.000 0.382 71 C C 0.971 176.010 174.990 0.083 0.000 1.287 71 C CA -0.151 58.803 59.018 -0.106 0.000 1.640 71 C CB -1.518 26.074 27.740 -0.247 0.000 2.335 71 C HN 0.571 nan 8.230 nan 0.000 0.577 72 T N 0.384 114.999 114.554 0.101 0.000 2.906 72 T HA 0.393 4.742 4.350 -0.002 0.000 0.295 72 T C -1.030 173.774 174.700 0.173 0.000 1.075 72 T CA -0.439 61.753 62.100 0.153 0.000 1.005 72 T CB 1.695 70.638 68.868 0.126 0.000 1.136 72 T HN 0.507 nan 8.240 nan 0.000 0.498 73 D N 2.117 122.656 120.400 0.233 0.000 2.557 73 D HA 0.286 4.925 4.640 -0.002 0.000 0.236 73 D C -0.542 175.878 176.300 0.201 0.000 1.154 73 D CA -0.304 53.873 54.000 0.296 0.000 0.985 73 D CB 0.005 40.992 40.800 0.311 0.000 1.010 73 D HN 0.412 nan 8.370 nan 0.000 0.516 74 D N 2.126 122.605 120.400 0.131 0.000 2.350 74 D HA 0.097 4.736 4.640 -0.002 0.000 0.249 74 D C -1.624 174.749 176.300 0.123 0.000 1.119 74 D CA -1.324 52.755 54.000 0.132 0.000 0.886 74 D CB 1.894 42.782 40.800 0.146 0.000 1.195 74 D HN 0.251 nan 8.370 nan 0.000 0.437 75 P HA 0.191 nan 4.420 nan 0.000 0.264 75 P C -0.087 177.079 177.300 -0.222 0.000 1.259 75 P CA 0.248 63.325 63.100 -0.037 0.000 0.841 75 P CB 0.342 32.075 31.700 0.054 0.000 1.232 76 I N -0.532 119.977 120.570 -0.101 0.000 2.371 76 I HA 0.287 4.456 4.170 -0.002 0.000 0.282 76 I C -0.188 175.997 176.117 0.112 0.000 1.031 76 I CA -0.650 60.626 61.300 -0.040 0.000 1.180 76 I CB 0.470 38.535 38.000 0.107 0.000 1.336 76 I HN -0.120 nan 8.210 nan 0.000 0.467 77 H N 4.494 123.618 119.070 0.090 0.000 2.788 77 H HA 0.251 4.806 4.556 -0.002 0.000 0.254 77 H C 0.524 176.054 175.328 0.336 0.000 1.541 77 H CA -0.653 55.480 56.048 0.142 0.000 1.295 77 H CB 0.485 30.265 29.762 0.030 0.000 1.592 77 H HN 0.656 nan 8.280 nan 0.000 0.545 78 T N -1.348 113.445 114.554 0.399 0.000 2.902 78 T HA 0.035 4.384 4.350 -0.002 0.000 0.280 78 T C 1.287 176.118 174.700 0.218 0.000 0.992 78 T CA -0.923 61.397 62.100 0.366 0.000 1.015 78 T CB 1.775 70.804 68.868 0.268 0.000 1.044 78 T HN 0.616 nan 8.240 nan 0.000 0.520 79 E N 0.180 120.468 120.200 0.146 0.000 2.455 79 E HA -0.164 4.185 4.350 -0.002 0.000 0.202 79 E C 1.097 177.646 176.600 -0.085 0.000 1.045 79 E CA 1.475 57.892 56.400 0.028 0.000 0.872 79 E CB 0.001 29.694 29.700 -0.013 0.000 0.792 79 E HN 0.798 nan 8.360 nan 0.000 0.542 80 D N -1.345 119.057 120.400 0.003 0.000 2.500 80 D HA 0.006 4.645 4.640 -0.002 0.000 0.217 80 D C -0.015 176.386 176.300 0.168 0.000 1.159 80 D CA -0.308 53.713 54.000 0.036 0.000 0.828 80 D CB 0.197 41.048 40.800 0.086 0.000 1.039 80 D HN -0.161 nan 8.370 nan 0.000 0.512 81 K N 1.276 121.749 120.400 0.122 0.000 2.382 81 K HA 0.162 4.481 4.320 -0.002 0.000 0.275 81 K C 1.276 177.930 176.600 0.090 0.000 1.009 81 K CA -0.068 56.278 56.287 0.098 0.000 0.970 81 K CB 0.849 33.397 32.500 0.079 0.000 0.934 81 K HN -0.093 nan 8.250 nan 0.000 0.479 82 R N 0.659 121.184 120.500 0.043 0.000 2.290 82 R HA 0.158 4.497 4.340 -0.002 0.000 0.197 82 R C -0.319 175.998 176.300 0.028 0.000 0.913 82 R CA 0.175 56.280 56.100 0.008 0.000 1.040 82 R CB 0.514 30.776 30.300 -0.063 0.000 0.992 82 R HN 0.340 nan 8.270 nan 0.000 0.500 83 S N 0.934 116.629 115.700 -0.008 0.000 2.737 83 S HA 0.398 4.867 4.470 -0.002 0.000 0.269 83 S C 0.084 174.595 174.600 -0.149 0.000 1.150 83 S CA -0.584 57.592 58.200 -0.041 0.000 1.077 83 S CB 1.740 64.936 63.200 -0.008 0.000 1.075 83 S HN -0.029 nan 8.310 nan 0.000 0.476 84 L N 1.170 122.255 121.223 -0.229 0.000 2.721 84 L HA 0.437 4.776 4.340 -0.002 0.000 0.154 84 L C 0.949 177.581 176.870 -0.396 0.000 1.831 84 L CA -0.322 54.233 54.840 -0.475 0.000 2.816 84 L CB -0.128 41.633 42.059 -0.498 0.000 3.008 84 L HN 0.583 nan 8.230 nan 0.000 0.696 85 Y N -0.327 119.867 120.300 -0.177 0.000 2.389 85 Y HA 0.204 4.753 4.550 -0.002 0.000 0.292 85 Y C 1.311 177.109 175.900 -0.171 0.000 1.117 85 Y CA 0.039 58.054 58.100 -0.143 0.000 1.195 85 Y CB -0.602 37.761 38.460 -0.161 0.000 1.076 85 Y HN 0.336 nan 8.280 nan 0.000 0.548 86 G N -0.537 108.192 108.800 -0.119 0.000 2.477 86 G HA2 0.536 4.495 3.960 -0.002 0.000 0.304 86 G HA3 0.536 4.495 3.960 -0.002 0.000 0.304 86 G C -0.960 173.637 174.900 -0.506 0.000 1.175 86 G CA -0.258 44.593 45.100 -0.414 0.000 0.907 86 G HN 0.214 nan 8.290 nan 0.000 0.509 87 A N 0.997 123.477 122.820 -0.567 0.000 2.978 87 A HA 0.570 4.888 4.320 -0.002 0.000 0.341 87 A C -0.655 176.798 177.584 -0.219 0.000 1.105 87 A CA -0.580 51.321 52.037 -0.227 0.000 0.819 87 A CB -0.129 18.937 19.000 0.110 0.000 1.080 87 A HN 0.765 nan 8.150 nan 0.000 0.476 88 H N 1.656 120.747 119.070 0.035 0.000 2.673 88 H HA 0.279 4.834 4.556 -0.002 0.000 0.293 88 H C -0.314 175.112 175.328 0.163 0.000 1.065 88 H CA -0.848 55.250 56.048 0.083 0.000 1.236 88 H CB 0.872 30.698 29.762 0.106 0.000 1.389 88 H HN 0.443 nan 8.280 nan 0.000 0.481 89 N N 3.428 122.400 118.700 0.454 0.000 2.994 89 N HA 0.051 4.790 4.740 -0.002 0.000 0.306 89 N C -1.187 174.777 175.510 0.757 0.000 1.348 89 N CA -0.034 53.355 53.050 0.564 0.000 1.109 89 N CB 0.060 38.882 38.487 0.559 0.000 1.415 89 N HN 0.415 nan 8.380 nan 0.000 0.529 90 F N 1.739 121.860 119.950 0.284 0.000 2.617 90 F HA 0.515 5.041 4.527 -0.002 0.000 0.325 90 F C -1.292 174.528 175.800 0.033 0.000 1.179 90 F CA -1.610 56.484 58.000 0.157 0.000 0.965 90 F CB 0.812 39.738 39.000 -0.124 0.000 1.232 90 F HN -0.003 nan 8.300 nan 0.000 0.461 91 I N 4.174 124.555 120.570 -0.314 0.000 2.619 91 I HA 0.671 4.840 4.170 -0.002 0.000 0.292 91 I C -1.613 174.276 176.117 -0.379 0.000 1.100 91 I CA -1.052 60.024 61.300 -0.373 0.000 1.043 91 I CB 2.148 40.090 38.000 -0.096 0.000 1.239 91 I HN 0.325 nan 8.210 nan 0.000 0.420 92 I N 5.860 126.229 120.570 -0.335 0.000 2.339 92 I HA 0.348 4.517 4.170 -0.002 0.000 0.290 92 I C -0.092 175.927 176.117 -0.163 0.000 0.994 92 I CA -0.646 60.520 61.300 -0.224 0.000 1.191 92 I CB 1.769 39.688 38.000 -0.134 0.000 1.343 92 I HN 0.344 nan 8.210 nan 0.000 0.458 93 V N 5.396 125.082 119.914 -0.380 0.000 2.389 93 V HA 0.359 4.478 4.120 -0.002 0.000 0.264 93 V C 0.363 176.250 176.094 -0.346 0.000 1.049 93 V CA -0.247 61.806 62.300 -0.412 0.000 0.932 93 V CB 0.833 32.188 31.823 -0.780 0.000 1.011 93 V HN 0.812 nan 8.190 nan 0.000 0.475 94 S N 4.426 120.059 115.700 -0.112 0.000 2.640 94 S HA 0.874 5.343 4.470 -0.002 0.000 0.320 94 S C 0.059 174.662 174.600 0.005 0.000 1.097 94 S CA 0.294 58.485 58.200 -0.015 0.000 1.092 94 S CB 1.316 64.624 63.200 0.180 0.000 0.988 94 S HN 1.042 nan 8.310 nan 0.000 0.470 95 G N 4.143 112.944 108.800 0.001 0.000 2.929 95 G HA2 0.238 4.197 3.960 -0.002 0.000 0.123 95 G HA3 0.238 4.197 3.960 -0.002 0.000 0.123 95 G C 0.019 174.945 174.900 0.043 0.000 1.212 95 G CA -0.425 44.692 45.100 0.030 0.000 1.238 95 G HN 0.536 nan 8.290 nan 0.000 0.617 96 K N -0.310 120.125 120.400 0.059 0.000 1.973 96 K HA 0.131 4.450 4.320 -0.002 0.000 0.210 96 K C 0.726 177.382 176.600 0.094 0.000 1.045 96 K CA 1.406 57.736 56.287 0.072 0.000 0.937 96 K CB -0.379 32.167 32.500 0.076 0.000 0.721 96 K HN 0.278 nan 8.250 nan 0.000 0.438 97 T N 1.196 115.830 114.554 0.133 0.000 2.806 97 T HA 0.239 4.588 4.350 -0.002 0.000 0.290 97 T C -0.712 174.021 174.700 0.054 0.000 0.966 97 T CA -0.193 62.013 62.100 0.175 0.000 1.060 97 T CB 1.358 70.421 68.868 0.325 0.000 0.927 97 T HN 0.044 nan 8.240 nan 0.000 0.485 98 T N 5.050 119.623 114.554 0.032 0.000 2.879 98 T HA 0.710 5.058 4.350 -0.002 0.000 0.290 98 T C -0.964 173.699 174.700 -0.061 0.000 0.993 98 T CA -0.645 61.373 62.100 -0.138 0.000 0.975 98 T CB 0.448 69.283 68.868 -0.055 0.000 0.981 98 T HN 0.541 nan 8.240 nan 0.000 0.439 99 F N -0.431 119.392 119.950 -0.212 0.000 2.779 99 F HA 0.900 5.426 4.527 -0.002 0.000 0.316 99 F C -0.271 175.461 175.800 -0.113 0.000 1.164 99 F CA -1.443 56.447 58.000 -0.183 0.000 0.924 99 F CB 0.922 39.676 39.000 -0.410 0.000 1.348 99 F HN 0.734 nan 8.300 nan 0.000 0.467 100 G N 0.636 109.561 108.800 0.209 0.000 2.571 100 G HA2 0.706 4.665 3.960 -0.002 0.000 0.304 100 G HA3 0.706 4.665 3.960 -0.002 0.000 0.304 100 G C -2.170 172.911 174.900 0.301 0.000 1.314 100 G CA -1.121 44.071 45.100 0.154 0.000 0.975 100 G HN 0.779 nan 8.290 nan 0.000 0.485 101 L N 1.761 123.160 121.223 0.293 0.000 2.457 101 L HA 0.359 4.698 4.340 -0.002 0.000 0.266 101 L C -1.169 175.960 176.870 0.431 0.000 0.979 101 L CA -0.706 54.305 54.840 0.285 0.000 0.857 101 L CB 1.903 44.082 42.059 0.201 0.000 1.213 101 L HN 0.489 nan 8.230 nan 0.000 0.418 102 F N 3.496 123.570 119.950 0.207 0.000 2.410 102 F HA 0.465 4.990 4.527 -0.002 0.000 0.348 102 F C -0.679 175.252 175.800 0.218 0.000 1.106 102 F CA -0.578 57.566 58.000 0.240 0.000 1.163 102 F CB 0.675 39.709 39.000 0.057 0.000 1.129 102 F HN 0.164 nan 8.300 nan 0.000 0.516 103 F N 5.021 124.818 119.950 -0.254 0.000 2.291 103 F HA 0.172 4.699 4.527 -0.002 0.000 0.368 103 F C 0.265 175.759 175.800 -0.509 0.000 1.085 103 F CA -0.738 57.127 58.000 -0.225 0.000 1.165 103 F CB 0.308 39.326 39.000 0.031 0.000 1.429 103 F HN 0.352 nan 8.300 nan 0.000 0.503 104 D N 3.317 123.484 120.400 -0.389 0.000 2.545 104 D HA -0.017 4.622 4.640 -0.002 0.000 0.227 104 D C -1.263 175.198 176.300 0.269 0.000 1.150 104 D CA 0.397 54.297 54.000 -0.165 0.000 1.046 104 D CB -0.344 40.540 40.800 0.139 0.000 1.098 104 D HN 0.274 nan 8.370 nan 0.000 0.502 105 Y N 3.132 123.537 120.300 0.175 0.000 2.406 105 Y HA 0.407 4.956 4.550 -0.002 0.000 0.340 105 Y C -2.152 173.894 175.900 0.244 0.000 0.975 105 Y CA -2.417 55.789 58.100 0.177 0.000 1.056 105 Y CB 2.497 41.035 38.460 0.130 0.000 1.210 105 Y HN 0.106 nan 8.280 nan 0.000 0.448 106 P HA 0.216 nan 4.420 nan 0.000 0.268 106 P C -0.135 176.901 177.300 -0.440 0.000 1.329 106 P CA 0.465 63.374 63.100 -0.318 0.000 0.899 106 P CB 1.160 32.634 31.700 -0.377 0.000 1.378 107 S N -0.420 114.840 115.700 -0.732 0.000 2.993 107 S HA 0.399 4.868 4.470 -0.002 0.000 0.281 107 S C -0.442 174.063 174.600 -0.158 0.000 1.033 107 S CA -0.668 57.239 58.200 -0.488 0.000 0.950 107 S CB 0.632 63.501 63.200 -0.552 0.000 1.349 107 S HN -0.224 nan 8.310 nan 0.000 0.652 108 K N 1.760 122.167 120.400 0.012 0.000 2.294 108 K HA 0.274 4.592 4.320 -0.002 0.000 0.288 108 K C -1.376 175.360 176.600 0.227 0.000 1.072 108 K CA -0.122 56.237 56.287 0.120 0.000 0.960 108 K CB -0.169 32.380 32.500 0.082 0.000 1.043 108 K HN 0.251 nan 8.250 nan 0.000 0.455 109 L N 4.099 125.452 121.223 0.217 0.000 2.287 109 L HA 0.333 4.672 4.340 -0.002 0.000 0.287 109 L C -0.785 176.108 176.870 0.037 0.000 1.022 109 L CA 0.118 55.042 54.840 0.140 0.000 0.814 109 L CB 1.790 43.965 42.059 0.195 0.000 1.217 109 L HN 0.439 nan 8.230 nan 0.000 0.420 110 T N 5.546 120.042 114.554 -0.097 0.000 2.771 110 T HA 0.491 4.840 4.350 -0.002 0.000 0.281 110 T C -0.609 173.976 174.700 -0.191 0.000 0.982 110 T CA 0.053 62.120 62.100 -0.055 0.000 0.978 110 T CB 0.247 69.084 68.868 -0.053 0.000 0.930 110 T HN 0.204 nan 8.240 nan 0.000 0.447 111 F N 2.575 122.513 119.950 -0.019 0.000 2.361 111 F HA 0.292 4.818 4.527 -0.002 0.000 0.364 111 F C 0.670 176.484 175.800 0.024 0.000 1.117 111 F CA -0.915 57.091 58.000 0.011 0.000 1.071 111 F CB 1.106 40.155 39.000 0.080 0.000 1.188 111 F HN 0.440 nan 8.300 nan 0.000 0.464 112 D N 6.154 126.643 120.400 0.148 0.000 2.485 112 D HA 0.252 4.891 4.640 -0.002 0.000 0.229 112 D C -0.377 176.023 176.300 0.167 0.000 1.101 112 D CA -0.138 53.926 54.000 0.105 0.000 0.906 112 D CB 0.522 41.365 40.800 0.072 0.000 1.019 112 D HN 0.450 nan 8.370 nan 0.000 0.516 113 I N 2.483 123.179 120.570 0.210 0.000 2.257 113 I HA 0.256 4.425 4.170 -0.002 0.000 0.290 113 I C 1.213 177.439 176.117 0.181 0.000 1.137 113 I CA -0.585 60.851 61.300 0.226 0.000 1.255 113 I CB 0.740 38.918 38.000 0.297 0.000 1.485 113 I HN 0.531 nan 8.210 nan 0.000 0.534 114 G N 3.887 112.769 108.800 0.138 0.000 2.324 114 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.292 114 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.292 114 G C -0.099 174.879 174.900 0.131 0.000 1.079 114 G CA 0.519 45.678 45.100 0.100 0.000 1.026 114 G HN 0.717 nan 8.290 nan 0.000 0.506 115 Y N -0.746 119.543 120.300 -0.018 0.000 2.673 115 Y HA 0.196 4.745 4.550 -0.002 0.000 0.278 115 Y C 2.511 178.381 175.900 -0.050 0.000 1.127 115 Y CA 1.814 59.883 58.100 -0.051 0.000 1.261 115 Y CB 0.274 38.640 38.460 -0.156 0.000 1.412 115 Y HN 0.180 nan 8.280 nan 0.000 0.496 116 T N 0.996 115.462 114.554 -0.146 0.000 2.942 116 T HA 0.117 4.466 4.350 -0.002 0.000 0.265 116 T C 0.482 175.088 174.700 -0.156 0.000 1.062 116 T CA 0.756 62.725 62.100 -0.220 0.000 1.139 116 T CB -0.047 68.778 68.868 -0.072 0.000 0.883 116 T HN 0.016 nan 8.240 nan 0.000 0.468 117 R N 0.643 121.092 120.500 -0.086 0.000 2.508 117 R HA 0.259 4.597 4.340 -0.002 0.000 0.283 117 R C 0.790 177.068 176.300 -0.036 0.000 1.120 117 R CA -0.354 55.705 56.100 -0.068 0.000 0.958 117 R CB 0.973 31.237 30.300 -0.060 0.000 1.215 117 R HN -0.010 nan 8.270 nan 0.000 0.427 118 M N 2.788 122.368 119.600 -0.034 0.000 2.267 118 M HA -0.113 4.366 4.480 -0.002 0.000 0.263 118 M C 0.314 176.612 176.300 -0.003 0.000 1.063 118 M CA 2.242 57.537 55.300 -0.009 0.000 1.090 118 M CB -0.227 32.365 32.600 -0.013 0.000 1.392 118 M HN 0.661 nan 8.290 nan 0.000 0.422 119 D N -1.014 119.374 120.400 -0.021 0.000 2.339 119 D HA 0.042 4.681 4.640 -0.002 0.000 0.217 119 D C -0.129 176.151 176.300 -0.033 0.000 1.050 119 D CA 0.138 54.121 54.000 -0.028 0.000 0.856 119 D CB -0.483 40.288 40.800 -0.048 0.000 0.922 119 D HN 0.136 nan 8.370 nan 0.000 0.518 120 T N 1.173 115.715 114.554 -0.021 0.000 2.795 120 T HA 0.433 4.782 4.350 -0.002 0.000 0.282 120 T C -0.747 173.970 174.700 0.028 0.000 0.980 120 T CA -0.680 61.404 62.100 -0.026 0.000 1.012 120 T CB 1.430 70.271 68.868 -0.046 0.000 0.936 120 T HN 0.064 nan 8.240 nan 0.000 0.457 121 L N 4.165 125.417 121.223 0.048 0.000 2.298 121 L HA 0.657 4.996 4.340 -0.002 0.000 0.284 121 L C -0.501 176.410 176.870 0.068 0.000 1.013 121 L CA -0.308 54.611 54.840 0.132 0.000 0.824 121 L CB 0.827 43.049 42.059 0.271 0.000 1.221 121 L HN 0.497 nan 8.230 nan 0.000 0.418 122 K N 5.024 125.468 120.400 0.073 0.000 2.613 122 K HA 0.611 4.930 4.320 -0.002 0.000 0.248 122 K C -1.953 174.629 176.600 -0.031 0.000 0.959 122 K CA -0.578 55.702 56.287 -0.011 0.000 0.855 122 K CB 1.698 34.163 32.500 -0.059 0.000 1.143 122 K HN 0.515 nan 8.250 nan 0.000 0.437 123 V N 2.978 122.858 119.914 -0.057 0.000 2.459 123 V HA 0.502 4.621 4.120 -0.002 0.000 0.295 123 V C -0.229 175.684 176.094 -0.302 0.000 1.029 123 V CA -0.626 61.476 62.300 -0.330 0.000 0.874 123 V CB 1.260 32.668 31.823 -0.692 0.000 0.985 123 V HN 0.907 nan 8.190 nan 0.000 0.438 124 S N 3.298 118.816 115.700 -0.303 0.000 2.618 124 S HA 0.931 5.400 4.470 -0.002 0.000 0.277 124 S C -0.596 173.925 174.600 -0.131 0.000 1.138 124 S CA -0.536 57.543 58.200 -0.202 0.000 0.844 124 S CB 2.081 65.186 63.200 -0.158 0.000 1.127 124 S HN 1.539 nan 8.310 nan 0.000 0.474 125 C N -0.440 118.831 119.300 -0.048 0.000 3.312 125 C HA 0.675 5.134 4.460 -0.002 0.000 0.332 125 C C 0.998 176.005 174.990 0.029 0.000 1.340 125 C CA -0.188 58.824 59.018 -0.011 0.000 1.265 125 C CB 0.709 28.346 27.740 -0.172 0.000 1.563 125 C HN 1.174 nan 8.230 nan 0.000 0.471 126 E N 1.124 121.378 120.200 0.091 0.000 2.274 126 E HA -0.047 4.302 4.350 -0.002 0.000 0.194 126 E C -0.062 176.589 176.600 0.084 0.000 0.996 126 E CA 0.880 57.328 56.400 0.079 0.000 0.840 126 E CB 0.083 29.829 29.700 0.077 0.000 0.772 126 E HN 0.669 nan 8.360 nan 0.000 0.491 127 N N 0.210 118.972 118.700 0.103 0.000 2.258 127 N HA 0.290 5.029 4.740 -0.002 0.000 0.299 127 N C -1.366 174.142 175.510 -0.003 0.000 1.047 127 N CA -0.260 52.844 53.050 0.091 0.000 0.814 127 N CB 1.915 40.501 38.487 0.165 0.000 1.413 127 N HN 0.117 nan 8.380 nan 0.000 0.478 128 A N 1.346 124.176 122.820 0.015 0.000 3.126 128 A HA 0.224 4.543 4.320 -0.002 0.000 0.268 128 A C -0.633 176.936 177.584 -0.025 0.000 1.605 128 A CA -0.256 51.734 52.037 -0.077 0.000 1.305 128 A CB -0.521 18.505 19.000 0.044 0.000 1.160 128 A HN 0.481 nan 8.150 nan 0.000 0.609 129 D N 2.350 122.740 120.400 -0.016 0.000 2.378 129 D HA 0.452 5.091 4.640 -0.002 0.000 0.265 129 D C -0.576 175.797 176.300 0.121 0.000 1.229 129 D CA 0.073 54.125 54.000 0.087 0.000 0.914 129 D CB 1.075 41.968 40.800 0.154 0.000 1.140 129 D HN 0.586 nan 8.370 nan 0.000 0.516 130 L N -2.057 119.183 121.223 0.029 0.000 2.671 130 L HA 0.641 4.980 4.340 -0.002 0.000 0.259 130 L C -1.772 175.144 176.870 0.077 0.000 1.021 130 L CA -0.988 53.900 54.840 0.080 0.000 0.871 130 L CB 2.832 44.838 42.059 -0.087 0.000 1.472 130 L HN -0.262 nan 8.230 nan 0.000 0.410 131 D N 1.894 122.376 120.400 0.135 0.000 2.163 131 D HA 0.612 5.251 4.640 -0.002 0.000 0.248 131 D C -0.631 175.739 176.300 0.115 0.000 1.035 131 D CA 0.044 54.119 54.000 0.125 0.000 0.872 131 D CB 2.902 43.846 40.800 0.239 0.000 1.183 131 D HN 0.481 nan 8.370 nan 0.000 0.445 132 I N 3.022 123.645 120.570 0.089 0.000 2.464 132 I HA 0.153 4.322 4.170 -0.002 0.000 0.277 132 I C -0.635 175.588 176.117 0.178 0.000 1.040 132 I CA -0.713 60.629 61.300 0.069 0.000 1.153 132 I CB 0.581 38.629 38.000 0.080 0.000 1.274 132 I HN 0.158 nan 8.210 nan 0.000 0.469 133 Y N 5.027 125.410 120.300 0.139 0.000 2.402 133 Y HA 0.314 4.863 4.550 -0.002 0.000 0.333 133 Y C 0.341 176.360 175.900 0.199 0.000 1.076 133 Y CA -0.397 57.838 58.100 0.225 0.000 1.299 133 Y CB 1.111 39.779 38.460 0.346 0.000 1.197 133 Y HN 0.207 nan 8.280 nan 0.000 0.517 134 V N 6.257 126.353 119.914 0.304 0.000 2.409 134 V HA 0.389 4.508 4.120 -0.002 0.000 0.291 134 V C -0.299 175.931 176.094 0.227 0.000 1.020 134 V CA -0.861 61.570 62.300 0.218 0.000 0.848 134 V CB 1.496 33.361 31.823 0.071 0.000 0.990 134 V HN 0.568 nan 8.190 nan 0.000 0.430 135 I N 4.526 125.245 120.570 0.248 0.000 2.420 135 I HA 0.400 4.569 4.170 -0.002 0.000 0.282 135 I C 0.059 176.303 176.117 0.211 0.000 1.019 135 I CA -0.635 60.800 61.300 0.225 0.000 1.130 135 I CB 1.482 39.629 38.000 0.245 0.000 1.262 135 I HN 0.501 nan 8.210 nan 0.000 0.454 136 E N 4.261 124.567 120.200 0.176 0.000 2.408 136 E HA 0.596 4.945 4.350 -0.002 0.000 0.259 136 E C 0.286 176.951 176.600 0.108 0.000 1.110 136 E CA -0.069 56.428 56.400 0.162 0.000 0.929 136 E CB 1.501 31.279 29.700 0.128 0.000 0.971 136 E HN 0.820 nan 8.360 nan 0.000 0.438 137 G N 0.521 109.375 108.800 0.090 0.000 2.556 137 G HA2 0.116 4.074 3.960 -0.002 0.000 0.294 137 G HA3 0.116 4.074 3.960 -0.002 0.000 0.294 137 G C 0.262 175.178 174.900 0.028 0.000 1.516 137 G CA -0.612 44.512 45.100 0.041 0.000 0.824 137 G HN 0.328 nan 8.290 nan 0.000 0.535 138 E N -0.154 120.050 120.200 0.008 0.000 2.070 138 E HA -0.177 4.172 4.350 -0.002 0.000 0.197 138 E C 0.894 177.492 176.600 -0.004 0.000 1.004 138 E CA 2.023 58.427 56.400 0.006 0.000 0.805 138 E CB -0.049 29.649 29.700 -0.003 0.000 0.744 138 E HN 0.632 nan 8.360 nan 0.000 0.451 139 N N -2.682 115.997 118.700 -0.035 0.000 3.243 139 N HA 0.361 5.100 4.740 -0.002 0.000 0.280 139 N C 0.145 175.569 175.510 -0.142 0.000 1.545 139 N CA 0.014 53.024 53.050 -0.066 0.000 0.854 139 N CB 0.512 38.964 38.487 -0.059 0.000 1.612 139 N HN -0.106 nan 8.380 nan 0.000 0.577 140 A N -0.686 121.998 122.820 -0.227 0.000 1.883 140 A HA -0.186 4.132 4.320 -0.002 0.000 0.217 140 A C 1.797 179.028 177.584 -0.588 0.000 1.186 140 A CA 1.715 53.524 52.037 -0.379 0.000 0.624 140 A CB -1.366 17.350 19.000 -0.472 0.000 0.822 140 A HN 0.685 nan 8.150 nan 0.000 0.444 141 Y N 0.949 120.648 120.300 -1.000 0.000 2.165 141 Y HA -0.208 4.341 4.550 -0.002 0.000 0.286 141 Y C 2.075 177.773 175.900 -0.336 0.000 1.155 141 Y CA 1.777 59.343 58.100 -0.891 0.000 1.164 141 Y CB -0.546 37.522 38.460 -0.654 0.000 0.978 141 Y HN 0.386 nan 8.280 nan 0.000 0.513 142 D N 0.064 120.289 120.400 -0.293 0.000 2.097 142 D HA -0.194 4.445 4.640 -0.002 0.000 0.195 142 D C 2.332 178.540 176.300 -0.154 0.000 0.989 142 D CA 1.800 55.649 54.000 -0.252 0.000 0.827 142 D CB -0.340 40.378 40.800 -0.137 0.000 0.966 142 D HN 0.474 nan 8.370 nan 0.000 0.456 143 I N 0.055 120.573 120.570 -0.087 0.000 2.151 143 I HA -0.290 3.879 4.170 -0.002 0.000 0.243 143 I C 2.550 178.741 176.117 0.122 0.000 1.080 143 I CA 0.631 61.948 61.300 0.028 0.000 1.339 143 I CB -0.385 37.639 38.000 0.040 0.000 1.039 143 I HN -0.071 nan 8.210 nan 0.000 0.409 144 V N 1.436 121.409 119.914 0.098 0.000 2.252 144 V HA -0.320 3.799 4.120 -0.002 0.000 0.249 144 V C 2.404 178.551 176.094 0.088 0.000 1.056 144 V CA 2.097 64.536 62.300 0.231 0.000 1.022 144 V CB -0.757 31.221 31.823 0.258 0.000 0.641 144 V HN 0.460 nan 8.190 nan 0.000 0.445 145 K N -0.452 119.885 120.400 -0.106 0.000 2.283 145 K HA -0.154 4.165 4.320 -0.002 0.000 0.202 145 K C 2.099 178.640 176.600 -0.100 0.000 1.048 145 K CA 0.865 57.056 56.287 -0.159 0.000 0.948 145 K CB -0.214 32.092 32.500 -0.322 0.000 0.742 145 K HN 0.507 nan 8.250 nan 0.000 0.458 146 Q N 0.464 120.238 119.800 -0.043 0.000 2.016 146 Q HA -0.123 4.216 4.340 -0.002 0.000 0.200 146 Q C 2.073 178.079 176.000 0.010 0.000 0.978 146 Q CA 1.254 57.055 55.803 -0.004 0.000 0.833 146 Q CB -0.388 28.381 28.738 0.053 0.000 0.895 146 Q HN 0.284 nan 8.270 nan 0.000 0.427 147 F N 2.101 121.956 119.950 -0.159 0.000 2.134 147 F HA -0.168 4.358 4.527 -0.002 0.000 0.299 147 F C 2.271 177.865 175.800 -0.344 0.000 1.097 147 F CA 1.238 59.041 58.000 -0.327 0.000 1.264 147 F CB -0.045 38.587 39.000 -0.613 0.000 1.001 147 F HN -0.048 nan 8.300 nan 0.000 0.479 148 R N 0.475 120.836 120.500 -0.232 0.000 2.096 148 R HA -0.217 4.122 4.340 -0.002 0.000 0.240 148 R C 2.408 178.525 176.300 -0.306 0.000 1.139 148 R CA 1.722 57.633 56.100 -0.315 0.000 0.952 148 R CB -1.120 29.082 30.300 -0.163 0.000 0.854 148 R HN 0.365 nan 8.270 nan 0.000 0.436 149 R N 0.980 121.353 120.500 -0.211 0.000 2.096 149 R HA -0.136 4.203 4.340 -0.002 0.000 0.240 149 R C 2.159 178.334 176.300 -0.208 0.000 1.139 149 R CA 2.333 58.329 56.100 -0.173 0.000 0.952 149 R CB -0.302 29.929 30.300 -0.115 0.000 0.854 149 R HN 0.229 nan 8.270 nan 0.000 0.436 150 V N -0.085 119.671 119.914 -0.263 0.000 2.871 150 V HA -0.015 4.104 4.120 -0.002 0.000 0.256 150 V C 2.025 177.901 176.094 -0.363 0.000 1.082 150 V CA 1.354 63.501 62.300 -0.256 0.000 1.105 150 V CB -0.704 31.013 31.823 -0.177 0.000 0.713 150 V HN 0.500 nan 8.190 nan 0.000 0.473 151 I N -0.655 119.569 120.570 -0.578 0.000 3.564 151 I HA 0.619 4.788 4.170 -0.002 0.000 0.294 151 I C 1.033 177.046 176.117 -0.173 0.000 1.289 151 I CA 0.560 61.538 61.300 -0.536 0.000 1.325 151 I CB -1.039 36.359 38.000 -1.002 0.000 1.039 151 I HN 0.505 nan 8.210 nan 0.000 0.474 152 G N 2.066 110.759 108.800 -0.178 0.000 2.757 152 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.638 152 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.638 152 G C -0.351 174.489 174.900 -0.100 0.000 1.344 152 G CA -0.193 44.829 45.100 -0.131 0.000 0.855 152 G HN 0.760 nan 8.290 nan 0.000 0.537 153 R N -0.074 120.336 120.500 -0.149 0.000 2.490 153 R HA 0.534 4.873 4.340 -0.002 0.000 0.280 153 R C 1.033 177.219 176.300 -0.189 0.000 1.077 153 R CA 0.270 56.279 56.100 -0.152 0.000 1.065 153 R CB 0.312 30.522 30.300 -0.149 0.000 1.003 153 R HN 1.058 nan 8.270 nan 0.000 0.470 154 S N 4.154 119.786 115.700 -0.114 0.000 2.523 154 S HA 0.028 4.496 4.470 -0.002 0.000 0.275 154 S C -0.352 174.202 174.600 -0.077 0.000 1.281 154 S CA -0.809 57.353 58.200 -0.064 0.000 1.050 154 S CB 0.490 63.680 63.200 -0.018 0.000 0.937 154 S HN 0.614 nan 8.310 nan 0.000 0.492 155 Y N 3.442 123.644 120.300 -0.164 0.000 2.987 155 Y HA 0.102 4.651 4.550 -0.002 0.000 0.339 155 Y C -0.523 175.403 175.900 0.043 0.000 1.272 155 Y CA 0.100 58.158 58.100 -0.070 0.000 1.562 155 Y CB -0.010 38.444 38.460 -0.010 0.000 1.253 155 Y HN 0.604 nan 8.280 nan 0.000 0.604 156 I N 9.219 129.347 120.570 -0.738 0.000 2.378 156 I HA 0.345 4.513 4.170 -0.002 0.000 0.291 156 I C -2.208 173.306 176.117 -1.005 0.000 0.992 156 I CA -2.229 58.688 61.300 -0.639 0.000 1.154 156 I CB 1.801 39.557 38.000 -0.408 0.000 1.315 156 I HN 0.557 nan 8.210 nan 0.000 0.448 157 P HA 0.359 nan 4.420 nan 0.000 0.287 157 P C -2.720 174.372 177.300 -0.346 0.000 1.270 157 P CA -2.160 60.550 63.100 -0.650 0.000 0.844 157 P CB 0.597 31.806 31.700 -0.818 0.000 1.068 158 P HA 0.011 nan 4.420 nan 0.000 0.268 158 P C 0.914 177.930 177.300 -0.472 0.000 1.208 158 P CA 0.011 62.837 63.100 -0.457 0.000 0.777 158 P CB 1.067 32.299 31.700 -0.780 0.000 0.875 159 K N 1.461 121.638 120.400 -0.372 0.000 2.097 159 K HA -0.149 4.170 4.320 -0.002 0.000 0.206 159 K C 1.966 178.424 176.600 -0.238 0.000 1.049 159 K CA 1.461 57.467 56.287 -0.467 0.000 0.933 159 K CB -0.531 31.610 32.500 -0.599 0.000 0.717 159 K HN 0.498 nan 8.250 nan 0.000 0.442 160 F N 0.017 119.903 119.950 -0.107 0.000 2.373 160 F HA -0.035 4.491 4.527 -0.002 0.000 0.300 160 F C 1.708 177.502 175.800 -0.011 0.000 1.080 160 F CA 0.690 58.657 58.000 -0.055 0.000 1.417 160 F CB -0.903 38.048 39.000 -0.081 0.000 1.070 160 F HN -0.097 nan 8.300 nan 0.000 0.546 161 A N 0.189 122.766 122.820 -0.406 0.000 2.067 161 A HA -0.032 4.287 4.320 -0.002 0.000 0.219 161 A C 1.751 179.303 177.584 -0.054 0.000 1.158 161 A CA 0.944 52.874 52.037 -0.178 0.000 0.661 161 A CB -1.541 17.237 19.000 -0.371 0.000 0.801 161 A HN 0.482 nan 8.150 nan 0.000 0.452 162 F N 0.281 120.154 119.950 -0.129 0.000 2.811 162 F HA 0.195 4.721 4.527 -0.002 0.000 0.301 162 F C 1.825 177.528 175.800 -0.161 0.000 1.151 162 F CA -0.112 57.812 58.000 -0.125 0.000 1.412 162 F CB -0.127 38.768 39.000 -0.174 0.000 1.113 162 F HN 0.262 nan 8.300 nan 0.000 0.579 163 G N -0.265 108.569 108.800 0.056 0.000 2.553 163 G HA2 0.163 4.122 3.960 -0.002 0.000 0.278 163 G HA3 0.163 4.122 3.960 -0.002 0.000 0.278 163 G C -1.012 173.937 174.900 0.082 0.000 1.349 163 G CA -0.396 44.724 45.100 0.033 0.000 1.037 163 G HN 0.060 nan 8.290 nan 0.000 0.508 164 F N -0.371 119.650 119.950 0.119 0.000 2.378 164 F HA 0.667 5.193 4.527 -0.002 0.000 0.325 164 F C 0.419 176.284 175.800 0.109 0.000 1.097 164 F CA -0.402 57.675 58.000 0.128 0.000 1.079 164 F CB 1.752 40.898 39.000 0.243 0.000 1.240 164 F HN 0.594 nan 8.300 nan 0.000 0.519 165 G N 3.400 111.485 108.800 -1.191 0.000 2.701 165 G HA2 0.482 4.441 3.960 -0.002 0.000 0.300 165 G HA3 0.482 4.441 3.960 -0.002 0.000 0.300 165 G C -2.273 172.220 174.900 -0.678 0.000 1.410 165 G CA -0.639 44.036 45.100 -0.708 0.000 1.014 165 G HN 0.725 nan 8.290 nan 0.000 0.509 166 Q N 0.260 119.916 119.800 -0.239 0.000 2.301 166 Q HA 0.852 5.191 4.340 -0.002 0.000 0.267 166 Q C -0.226 176.020 176.000 0.408 0.000 1.035 166 Q CA 0.082 55.941 55.803 0.094 0.000 0.856 166 Q CB 1.850 30.677 28.738 0.148 0.000 1.337 166 Q HN 1.340 nan 8.270 nan 0.000 0.450 167 S N 1.426 117.391 115.700 0.442 0.000 2.586 167 S HA 0.679 5.148 4.470 -0.002 0.000 0.277 167 S C -1.462 173.000 174.600 -0.229 0.000 1.131 167 S CA -0.765 57.735 58.200 0.500 0.000 0.848 167 S CB 0.999 nan 63.200 nan 0.000 1.091 167 S HN 0.636 nan 8.310 nan 0.000 0.453 168 R N 0.568 120.669 120.500 -0.665 0.000 2.725 168 R HA 0.573 4.912 4.340 -0.002 0.000 0.277 168 R C -1.641 174.350 176.300 -0.516 0.000 0.987 168 R CA -0.636 54.922 56.100 -0.904 0.000 0.901 168 R CB 0.918 30.510 30.300 -1.180 0.000 1.207 168 R HN 0.854 nan 8.270 nan 0.000 0.463 169 W N 5.623 126.658 121.300 -0.442 0.000 1.606 169 W HA 0.393 5.052 4.660 -0.002 0.000 0.455 169 W C -0.174 176.237 176.519 -0.179 0.000 0.711 169 W CA -0.308 56.941 57.345 -0.159 0.000 1.876 169 W CB -0.046 29.383 29.460 -0.052 0.000 1.776 169 W HN 0.865 nan 8.180 nan 0.000 0.229 170 G N 2.413 111.199 108.800 -0.023 0.000 4.180 170 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.166 170 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.166 170 G C -0.589 174.310 174.900 -0.001 0.000 0.816 170 G CA -0.549 44.481 45.100 -0.116 0.000 0.880 170 G HN 0.003 nan 8.290 nan 0.000 0.399 171 Y N 1.931 122.216 120.300 -0.025 0.000 2.804 171 Y HA 0.389 4.938 4.550 -0.002 0.000 0.338 171 Y C 1.640 177.542 175.900 0.004 0.000 1.252 171 Y CA 1.059 59.036 58.100 -0.205 0.000 1.576 171 Y CB 0.944 39.043 38.460 -0.601 0.000 1.223 171 Y HN 0.072 nan 8.280 nan 0.000 0.536 172 T N -0.305 114.360 114.554 0.186 0.000 2.992 172 T HA 0.103 4.451 4.350 -0.002 0.000 0.255 172 T C 0.430 175.288 174.700 0.262 0.000 0.938 172 T CA 0.660 62.937 62.100 0.294 0.000 0.895 172 T CB 0.012 68.995 68.868 0.192 0.000 1.221 172 T HN 0.715 nan 8.240 nan 0.000 0.512 173 T N -1.092 113.516 114.554 0.090 0.000 2.926 173 T HA 0.525 4.873 4.350 -0.002 0.000 0.289 173 T C 0.873 175.520 174.700 -0.089 0.000 1.054 173 T CA -0.726 61.295 62.100 -0.131 0.000 1.015 173 T CB 1.920 70.709 68.868 -0.133 0.000 1.167 173 T HN -0.025 nan 8.240 nan 0.000 0.526 174 K N 0.158 120.339 120.400 -0.365 0.000 2.063 174 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 174 K C 2.152 178.735 176.600 -0.029 0.000 1.048 174 K CA 1.684 57.780 56.287 -0.318 0.000 0.928 174 K CB -0.150 32.084 32.500 -0.443 0.000 0.713 174 K HN 0.792 nan 8.250 nan 0.000 0.442 175 E N 0.958 121.126 120.200 -0.054 0.000 2.118 175 E HA -0.232 4.117 4.350 -0.002 0.000 0.195 175 E C 1.259 177.858 176.600 -0.003 0.000 0.992 175 E CA 1.436 57.830 56.400 -0.011 0.000 0.804 175 E CB 0.135 29.817 29.700 -0.030 0.000 0.741 175 E HN 0.220 nan 8.360 nan 0.000 0.458 176 D N -0.135 120.236 120.400 -0.048 0.000 2.077 176 D HA -0.169 4.470 4.640 -0.002 0.000 0.193 176 D C 1.777 177.910 176.300 -0.278 0.000 0.989 176 D CA 1.149 55.053 54.000 -0.160 0.000 0.831 176 D CB -0.632 40.024 40.800 -0.241 0.000 0.979 176 D HN 0.204 nan 8.370 nan 0.000 0.449 177 F N 1.239 121.142 119.950 -0.079 0.000 2.095 177 F HA -0.110 4.416 4.527 -0.002 0.000 0.298 177 F C 2.596 178.404 175.800 0.014 0.000 1.104 177 F CA 1.033 58.992 58.000 -0.067 0.000 1.232 177 F CB -0.454 38.680 39.000 0.223 0.000 0.987 177 F HN -0.142 nan 8.300 nan 0.000 0.475 178 R N 0.148 120.803 120.500 0.258 0.000 2.103 178 R HA -0.226 4.113 4.340 -0.002 0.000 0.242 178 R C 2.427 178.757 176.300 0.049 0.000 1.142 178 R CA 1.311 57.506 56.100 0.158 0.000 0.960 178 R CB -0.919 29.467 30.300 0.143 0.000 0.858 178 R HN 0.351 nan 8.270 nan 0.000 0.439 179 A N 0.639 123.471 122.820 0.020 0.000 1.851 179 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 179 A C 2.374 179.932 177.584 -0.044 0.000 1.195 179 A CA 1.806 53.834 52.037 -0.014 0.000 0.622 179 A CB -0.848 18.179 19.000 0.045 0.000 0.831 179 A HN 0.142 nan 8.150 nan 0.000 0.444 180 V N -0.034 119.914 119.914 0.056 0.000 2.278 180 V HA -0.342 3.777 4.120 -0.002 0.000 0.251 180 V C 3.021 179.203 176.094 0.147 0.000 1.062 180 V CA 2.309 64.735 62.300 0.209 0.000 1.038 180 V CB -1.497 30.435 31.823 0.182 0.000 0.646 180 V HN 0.697 nan 8.190 nan 0.000 0.447 181 A N 0.097 122.953 122.820 0.059 0.000 1.837 181 A HA -0.360 3.959 4.320 -0.002 0.000 0.216 181 A C 2.256 179.819 177.584 -0.034 0.000 1.210 181 A CA 2.713 54.759 52.037 0.015 0.000 0.632 181 A CB -0.848 18.145 19.000 -0.013 0.000 0.843 181 A HN 0.555 nan 8.150 nan 0.000 0.448 182 K N -0.774 119.579 120.400 -0.079 0.000 2.117 182 K HA -0.236 4.083 4.320 -0.002 0.000 0.215 182 K C 1.897 178.355 176.600 -0.237 0.000 1.053 182 K CA 2.424 58.630 56.287 -0.135 0.000 0.935 182 K CB -0.883 31.544 32.500 -0.122 0.000 0.719 182 K HN 0.441 nan 8.250 nan 0.000 0.460 183 G N -0.586 107.968 108.800 -0.411 0.000 2.480 183 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.216 183 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.216 183 G C 1.216 175.830 174.900 -0.477 0.000 1.200 183 G CA 1.302 45.867 45.100 -0.892 0.000 0.782 183 G HN 0.399 nan 8.290 nan 0.000 0.554 184 Y N 0.619 120.781 120.300 -0.230 0.000 2.133 184 Y HA 0.013 4.562 4.550 -0.002 0.000 0.287 184 Y C 3.153 178.982 175.900 -0.118 0.000 1.134 184 Y CA 1.387 59.453 58.100 -0.058 0.000 1.133 184 Y CB -0.042 38.441 38.460 0.039 0.000 0.987 184 Y HN -0.051 nan 8.280 nan 0.000 0.502 185 R N 0.615 121.119 120.500 0.006 0.000 2.092 185 R HA -0.114 4.225 4.340 -0.002 0.000 0.231 185 R C 1.973 178.092 176.300 -0.302 0.000 1.119 185 R CA 1.294 57.320 56.100 -0.123 0.000 0.970 185 R CB -0.656 29.579 30.300 -0.109 0.000 0.864 185 R HN 0.531 nan 8.270 nan 0.000 0.440 186 E N 0.509 120.562 120.200 -0.245 0.000 2.028 186 E HA -0.073 4.276 4.350 -0.002 0.000 0.190 186 E C 1.328 177.768 176.600 -0.267 0.000 0.984 186 E CA 0.776 57.016 56.400 -0.266 0.000 0.800 186 E CB -0.088 29.513 29.700 -0.164 0.000 0.758 186 E HN 0.334 nan 8.360 nan 0.000 0.448 187 N N 0.540 119.148 118.700 -0.153 0.000 2.571 187 N HA -0.078 4.661 4.740 -0.002 0.000 0.189 187 N C -0.532 175.037 175.510 0.099 0.000 1.154 187 N CA 0.650 53.693 53.050 -0.012 0.000 0.907 187 N CB -0.004 38.466 38.487 -0.028 0.000 0.977 187 N HN 0.279 nan 8.380 nan 0.000 0.449 188 H N -1.080 117.991 119.070 0.002 0.000 2.933 188 H HA -0.091 4.464 4.556 -0.002 0.000 0.301 188 H C -0.740 174.610 175.328 0.036 0.000 1.280 188 H CA 0.226 56.282 56.048 0.013 0.000 1.155 188 H CB -2.036 27.727 29.762 0.001 0.000 1.379 188 H HN 0.226 nan 8.280 nan 0.000 0.419 189 I N 1.137 121.796 120.570 0.148 0.000 2.321 189 I HA 0.299 4.468 4.170 -0.002 0.000 0.291 189 I C -2.019 174.254 176.117 0.262 0.000 0.998 189 I CA -2.087 59.339 61.300 0.210 0.000 1.227 189 I CB 1.317 39.442 38.000 0.208 0.000 1.368 189 I HN -0.109 nan 8.210 nan 0.000 0.466 190 P HA 0.241 nan 4.420 nan 0.000 0.265 190 P C -0.685 176.701 177.300 0.143 0.000 1.193 190 P CA 0.164 63.187 63.100 -0.127 0.000 0.765 190 P CB 0.775 32.150 31.700 -0.542 0.000 0.823 191 I N 1.256 121.866 120.570 0.067 0.000 2.828 191 I HA 0.266 4.435 4.170 -0.002 0.000 0.295 191 I C -0.729 175.427 176.117 0.066 0.000 1.459 191 I CA -0.354 61.036 61.300 0.150 0.000 1.015 191 I CB 2.451 40.355 38.000 -0.160 0.000 1.345 191 I HN 0.161 nan 8.210 nan 0.000 0.449 192 D N 5.226 125.662 120.400 0.060 0.000 2.480 192 D HA 0.325 4.964 4.640 -0.002 0.000 0.243 192 D C -0.545 175.652 176.300 -0.172 0.000 1.120 192 D CA 0.578 54.566 54.000 -0.020 0.000 0.835 192 D CB 0.987 41.859 40.800 0.119 0.000 1.204 192 D HN 0.372 nan 8.370 nan 0.000 0.513 193 M N 1.051 120.516 119.600 -0.225 0.000 2.433 193 M HA 0.431 4.910 4.480 -0.002 0.000 0.290 193 M C -1.140 174.910 176.300 -0.417 0.000 1.173 193 M CA -0.398 54.676 55.300 -0.377 0.000 0.905 193 M CB 3.579 35.906 32.600 -0.456 0.000 1.692 193 M HN -0.296 nan 8.290 nan 0.000 0.462 194 I N 1.801 122.133 120.570 -0.397 0.000 2.474 194 I HA 0.441 4.610 4.170 -0.002 0.000 0.294 194 I C -1.368 174.618 176.117 -0.217 0.000 1.005 194 I CA -0.829 60.362 61.300 -0.183 0.000 1.113 194 I CB 1.779 39.774 38.000 -0.007 0.000 1.289 194 I HN 0.592 nan 8.210 nan 0.000 0.436 195 Y N 5.229 125.665 120.300 0.226 0.000 2.361 195 Y HA 0.508 5.058 4.550 -0.002 0.000 0.332 195 Y C 0.128 176.369 175.900 0.568 0.000 1.101 195 Y CA -0.566 57.690 58.100 0.259 0.000 1.137 195 Y CB 1.567 40.067 38.460 0.067 0.000 1.207 195 Y HN 0.331 nan 8.280 nan 0.000 0.463 196 M N 3.123 123.129 119.600 0.678 0.000 2.268 196 M HA 0.284 4.763 4.480 -0.002 0.000 0.344 196 M C -1.040 175.735 176.300 0.792 0.000 1.106 196 M CA -0.519 55.200 55.300 0.699 0.000 1.010 196 M CB 1.275 33.986 32.600 0.185 0.000 1.649 196 M HN 0.599 nan 8.290 nan 0.000 0.443 197 D N 1.463 122.310 120.400 0.745 0.000 2.392 197 D HA 0.395 5.034 4.640 -0.002 0.000 0.246 197 D C 1.222 177.696 176.300 0.289 0.000 1.013 197 D CA -0.494 53.776 54.000 0.450 0.000 0.993 197 D CB 1.501 42.552 40.800 0.418 0.000 1.219 197 D HN 0.709 nan 8.370 nan 0.000 0.538 198 I N -1.079 119.435 120.570 -0.094 0.000 2.354 198 I HA -0.310 3.859 4.170 -0.002 0.000 0.258 198 I C 1.060 177.218 176.117 0.067 0.000 1.111 198 I CA 1.418 62.578 61.300 -0.234 0.000 1.390 198 I CB -0.305 37.283 38.000 -0.687 0.000 1.072 198 I HN 0.180 nan 8.210 nan 0.000 0.441 199 D N 0.844 121.411 120.400 0.278 0.000 2.310 199 D HA -0.171 4.468 4.640 -0.002 0.000 0.212 199 D C 2.011 178.506 176.300 0.326 0.000 0.965 199 D CA 1.570 55.809 54.000 0.399 0.000 0.879 199 D CB -0.200 40.829 40.800 0.381 0.000 0.921 199 D HN 0.767 nan 8.370 nan 0.000 0.510 200 Y N 0.310 120.806 120.300 0.327 0.000 2.421 200 Y HA 0.024 4.572 4.550 -0.002 0.000 0.292 200 Y C 1.103 177.070 175.900 0.112 0.000 1.136 200 Y CA 0.025 58.278 58.100 0.255 0.000 1.255 200 Y CB -0.541 37.950 38.460 0.052 0.000 0.991 200 Y HN -0.200 nan 8.280 nan 0.000 0.552 201 M N 1.745 121.026 119.600 -0.532 0.000 2.242 201 M HA 0.069 4.548 4.480 -0.002 0.000 0.344 201 M C -0.045 176.140 176.300 -0.191 0.000 1.140 201 M CA -0.335 54.703 55.300 -0.436 0.000 1.160 201 M CB 0.627 32.946 32.600 -0.469 0.000 1.491 201 M HN 0.085 nan 8.290 nan 0.000 0.459 202 Q N 2.962 122.662 119.800 -0.167 0.000 2.263 202 Q HA -0.021 4.318 4.340 -0.002 0.000 0.270 202 Q C -0.550 175.293 176.000 -0.261 0.000 1.104 202 Q CA 0.749 56.452 55.803 -0.168 0.000 0.909 202 Q CB -0.174 28.481 28.738 -0.138 0.000 1.214 202 Q HN 0.558 nan 8.270 nan 0.000 0.400 203 D N 5.392 125.593 120.400 -0.332 0.000 2.764 203 D HA -0.278 4.360 4.640 -0.002 0.000 0.223 203 D C -0.577 175.471 176.300 -0.420 0.000 1.207 203 D CA 0.776 54.484 54.000 -0.487 0.000 0.614 203 D CB -1.131 39.481 40.800 -0.314 0.000 1.007 203 D HN 0.713 nan 8.370 nan 0.000 0.407 204 F N -2.878 116.983 119.950 -0.148 0.000 3.084 204 F HA -0.271 4.255 4.527 -0.002 0.000 0.286 204 F C 1.006 176.679 175.800 -0.212 0.000 0.855 204 F CA 0.565 58.462 58.000 -0.173 0.000 1.091 204 F CB -2.411 36.561 39.000 -0.047 0.000 1.177 204 F HN 0.098 nan 8.300 nan 0.000 0.542 205 K N 0.736 121.035 120.400 -0.168 0.000 2.298 205 K HA 0.249 4.568 4.320 -0.002 0.000 0.280 205 K C 0.251 176.735 176.600 -0.193 0.000 1.032 205 K CA -0.537 55.576 56.287 -0.289 0.000 0.958 205 K CB 0.427 32.502 32.500 -0.708 0.000 0.978 205 K HN -0.055 nan 8.250 nan 0.000 0.472 206 D N 2.339 122.687 120.400 -0.087 0.000 2.383 206 D HA 0.066 4.705 4.640 -0.002 0.000 0.252 206 D C -0.284 175.848 176.300 -0.280 0.000 1.166 206 D CA 0.344 54.137 54.000 -0.344 0.000 0.879 206 D CB 0.080 40.603 40.800 -0.461 0.000 1.164 206 D HN 0.418 nan 8.370 nan 0.000 0.462 207 F N -0.763 119.129 119.950 -0.097 0.000 2.965 207 F HA -0.241 4.285 4.527 -0.002 0.000 0.287 207 F C 0.630 176.137 175.800 -0.488 0.000 0.790 207 F CA 0.565 58.430 58.000 -0.224 0.000 1.279 207 F CB -2.611 36.169 39.000 -0.367 0.000 1.409 207 F HN 0.286 nan 8.300 nan 0.000 0.446 208 T N -2.088 112.417 114.554 -0.081 0.000 2.906 208 T HA 0.840 5.189 4.350 -0.002 0.000 0.295 208 T C -0.384 174.373 174.700 0.094 0.000 1.061 208 T CA -0.335 61.720 62.100 -0.075 0.000 1.000 208 T CB 2.583 71.381 68.868 -0.118 0.000 1.103 208 T HN 0.968 nan 8.240 nan 0.000 0.486 209 V N 0.424 120.428 119.914 0.149 0.000 2.667 209 V HA 0.615 4.734 4.120 -0.002 0.000 0.308 209 V C 0.180 176.328 176.094 0.090 0.000 1.048 209 V CA -1.202 61.123 62.300 0.042 0.000 0.928 209 V CB 1.651 33.275 31.823 -0.331 0.000 1.004 209 V HN 1.028 nan 8.190 nan 0.000 0.444 210 N N 2.856 121.656 118.700 0.168 0.000 2.411 210 N HA -0.035 4.704 4.740 -0.002 0.000 0.265 210 N C 1.116 176.768 175.510 0.236 0.000 1.266 210 N CA 0.999 54.173 53.050 0.207 0.000 0.889 210 N CB 1.044 39.714 38.487 0.305 0.000 1.069 210 N HN 1.042 nan 8.380 nan 0.000 0.476 211 E N 2.943 123.221 120.200 0.130 0.000 2.371 211 E HA -0.103 4.246 4.350 -0.002 0.000 0.194 211 E C 1.293 177.942 176.600 0.081 0.000 1.012 211 E CA 0.576 57.048 56.400 0.120 0.000 0.860 211 E CB 0.197 29.948 29.700 0.085 0.000 0.811 211 E HN 0.538 nan 8.360 nan 0.000 0.502 212 K N 0.983 121.411 120.400 0.048 0.000 2.099 212 K HA 0.030 4.349 4.320 -0.002 0.000 0.203 212 K C 1.542 178.107 176.600 -0.058 0.000 1.047 212 K CA 1.062 57.348 56.287 -0.002 0.000 0.963 212 K CB 0.205 32.697 32.500 -0.013 0.000 0.759 212 K HN 0.024 nan 8.250 nan 0.000 0.451 213 N N -0.301 118.335 118.700 -0.107 0.000 2.353 213 N HA 0.010 4.749 4.740 -0.002 0.000 0.185 213 N C -0.607 174.433 175.510 -0.784 0.000 1.098 213 N CA 0.529 53.340 53.050 -0.399 0.000 0.872 213 N CB 0.602 38.820 38.487 -0.449 0.000 0.970 213 N HN 0.091 nan 8.380 nan 0.000 0.467 214 F N 0.464 120.450 119.950 0.061 0.000 2.627 214 F HA 0.319 4.845 4.527 -0.002 0.000 0.344 214 F C -1.876 174.005 175.800 0.134 0.000 1.505 214 F CA -1.619 56.452 58.000 0.119 0.000 1.111 214 F CB 1.571 40.691 39.000 0.200 0.000 1.585 214 F HN -0.161 nan 8.300 nan 0.000 0.582 215 P HA -0.031 nan 4.420 nan 0.000 0.229 215 P C 0.056 177.462 177.300 0.178 0.000 1.160 215 P CA 1.217 64.408 63.100 0.152 0.000 0.777 215 P CB 0.689 32.437 31.700 0.081 0.000 0.814 216 D N -1.562 118.972 120.400 0.222 0.000 2.997 216 D HA 0.105 4.744 4.640 -0.002 0.000 0.362 216 D C 0.507 176.961 176.300 0.257 0.000 1.298 216 D CA -0.612 53.505 54.000 0.195 0.000 0.756 216 D CB -0.280 40.598 40.800 0.129 0.000 1.216 216 D HN -0.166 nan 8.370 nan 0.000 0.496 217 F N 2.577 122.627 119.950 0.167 0.000 2.120 217 F HA -0.104 4.421 4.527 -0.002 0.000 0.300 217 F C -0.802 175.057 175.800 0.098 0.000 1.095 217 F CA 1.520 59.620 58.000 0.168 0.000 1.249 217 F CB -0.637 38.413 39.000 0.084 0.000 0.995 217 F HN 0.142 nan 8.300 nan 0.000 0.480 218 P HA -0.212 nan 4.420 nan 0.000 0.220 218 P C 1.362 178.581 177.300 -0.136 0.000 1.148 218 P CA 1.684 64.716 63.100 -0.113 0.000 0.803 218 P CB -0.223 31.462 31.700 -0.025 0.000 0.782 219 E N -1.152 119.024 120.200 -0.040 0.000 2.112 219 E HA -0.139 4.210 4.350 -0.002 0.000 0.190 219 E C 1.787 178.362 176.600 -0.042 0.000 0.979 219 E CA 0.436 56.820 56.400 -0.027 0.000 0.814 219 E CB -0.369 29.352 29.700 0.034 0.000 0.762 219 E HN 0.077 nan 8.360 nan 0.000 0.460 220 F N 0.894 120.744 119.950 -0.166 0.000 2.186 220 F HA -0.156 4.370 4.527 -0.002 0.000 0.299 220 F C 1.925 177.531 175.800 -0.323 0.000 1.090 220 F CA 0.921 58.809 58.000 -0.187 0.000 1.307 220 F CB -0.178 38.774 39.000 -0.080 0.000 1.019 220 F HN -0.146 nan 8.300 nan 0.000 0.489 221 V N 0.736 120.311 119.914 -0.564 0.000 2.392 221 V HA -0.321 3.798 4.120 -0.002 0.000 0.249 221 V C 2.554 178.368 176.094 -0.467 0.000 1.059 221 V CA 2.215 64.142 62.300 -0.621 0.000 1.051 221 V CB -0.762 30.710 31.823 -0.586 0.000 0.658 221 V HN 0.300 nan 8.190 nan 0.000 0.455 222 K N 0.040 120.233 120.400 -0.345 0.000 2.001 222 K HA -0.235 4.084 4.320 -0.002 0.000 0.208 222 K C 2.304 178.732 176.600 -0.287 0.000 1.048 222 K CA 1.796 57.926 56.287 -0.262 0.000 0.932 222 K CB -0.210 32.184 32.500 -0.176 0.000 0.715 222 K HN 0.551 nan 8.250 nan 0.000 0.437 223 E N -0.116 119.897 120.200 -0.312 0.000 2.171 223 E HA -0.231 4.118 4.350 -0.002 0.000 0.197 223 E C 1.783 178.157 176.600 -0.377 0.000 0.997 223 E CA 1.240 57.459 56.400 -0.303 0.000 0.810 223 E CB 0.133 29.672 29.700 -0.269 0.000 0.738 223 E HN 0.241 nan 8.360 nan 0.000 0.467 224 M N 0.151 119.429 119.600 -0.536 0.000 2.299 224 M HA -0.012 4.467 4.480 -0.002 0.000 0.264 224 M C 2.243 178.328 176.300 -0.358 0.000 1.095 224 M CA 1.011 56.024 55.300 -0.477 0.000 1.165 224 M CB -0.778 31.452 32.600 -0.616 0.000 1.349 224 M HN -0.002 nan 8.290 nan 0.000 0.446 225 K N 0.705 120.889 120.400 -0.359 0.000 2.103 225 K HA -0.217 4.102 4.320 -0.002 0.000 0.207 225 K C 1.278 177.737 176.600 -0.234 0.000 1.048 225 K CA 1.785 57.892 56.287 -0.300 0.000 0.930 225 K CB -0.009 32.319 32.500 -0.286 0.000 0.716 225 K HN 0.122 nan 8.250 nan 0.000 0.444 226 D N 0.631 120.903 120.400 -0.212 0.000 2.182 226 D HA -0.148 4.491 4.640 -0.002 0.000 0.201 226 D C 1.139 177.351 176.300 -0.146 0.000 0.986 226 D CA 1.204 55.107 54.000 -0.162 0.000 0.847 226 D CB 0.126 40.838 40.800 -0.146 0.000 0.942 226 D HN 0.366 nan 8.370 nan 0.000 0.467 227 Q N 0.065 119.765 119.800 -0.167 0.000 2.246 227 Q HA 0.081 4.419 4.340 -0.002 0.000 0.202 227 Q C -0.625 175.285 176.000 -0.149 0.000 0.883 227 Q CA -0.035 55.682 55.803 -0.143 0.000 0.952 227 Q CB 0.695 29.348 28.738 -0.142 0.000 1.078 227 Q HN 0.072 nan 8.270 nan 0.000 0.493 228 E N 0.128 120.223 120.200 -0.175 0.000 2.260 228 E HA -0.199 4.150 4.350 -0.002 0.000 0.204 228 E C -0.878 175.593 176.600 -0.216 0.000 1.319 228 E CA 0.613 56.900 56.400 -0.188 0.000 0.679 228 E CB -1.675 27.945 29.700 -0.133 0.000 1.158 228 E HN 0.382 nan 8.360 nan 0.000 0.376 229 L N 1.281 122.341 121.223 -0.272 0.000 2.551 229 L HA 0.222 4.561 4.340 -0.002 0.000 0.248 229 L C 0.471 177.122 176.870 -0.365 0.000 1.509 229 L CA -0.365 54.302 54.840 -0.289 0.000 0.842 229 L CB 0.632 42.540 42.059 -0.252 0.000 1.087 229 L HN -0.043 nan 8.230 nan 0.000 0.512 230 R N 1.904 122.145 120.500 -0.430 0.000 2.404 230 R HA 0.252 4.591 4.340 -0.002 0.000 0.315 230 R C -0.553 175.485 176.300 -0.437 0.000 1.032 230 R CA -0.255 55.548 56.100 -0.496 0.000 0.992 230 R CB 0.445 30.299 30.300 -0.744 0.000 0.959 230 R HN 0.350 nan 8.270 nan 0.000 0.428 231 L N 4.799 125.779 121.223 -0.404 0.000 2.360 231 L HA 0.182 4.521 4.340 -0.002 0.000 0.276 231 L C 0.444 177.128 176.870 -0.310 0.000 1.121 231 L CA -0.005 54.622 54.840 -0.356 0.000 0.845 231 L CB 0.527 42.370 42.059 -0.361 0.000 1.143 231 L HN 0.427 nan 8.230 nan 0.000 0.452 232 I N 4.736 125.144 120.570 -0.270 0.000 2.479 232 I HA 0.308 4.477 4.170 -0.002 0.000 0.279 232 I C -2.313 173.979 176.117 0.291 0.000 1.102 232 I CA -2.032 59.196 61.300 -0.120 0.000 1.196 232 I CB 0.341 38.184 38.000 -0.262 0.000 1.427 232 I HN 0.266 nan 8.210 nan 0.000 0.503 233 P HA 0.271 nan 4.420 nan 0.000 0.274 233 P C 0.100 177.608 177.300 0.347 0.000 1.231 233 P CA -0.304 62.938 63.100 0.237 0.000 0.790 233 P CB 1.507 33.143 31.700 -0.107 0.000 0.951 234 I N 2.303 122.943 120.570 0.118 0.000 2.581 234 I HA 0.284 4.453 4.170 -0.002 0.000 0.288 234 I C -0.513 175.513 176.117 -0.151 0.000 1.047 234 I CA -0.357 60.602 61.300 -0.569 0.000 1.374 234 I CB 0.315 37.708 38.000 -1.011 0.000 1.423 234 I HN 0.091 nan 8.210 nan 0.000 0.549 235 I N 5.716 126.157 120.570 -0.216 0.000 2.582 235 I HA 0.406 4.575 4.170 -0.002 0.000 0.292 235 I C -1.076 174.978 176.117 -0.104 0.000 1.066 235 I CA -0.566 60.634 61.300 -0.166 0.000 1.053 235 I CB 1.737 39.658 38.000 -0.131 0.000 1.241 235 I HN 0.484 nan 8.210 nan 0.000 0.421 236 D N 3.379 123.737 120.400 -0.071 0.000 2.340 236 D HA 0.484 5.123 4.640 -0.002 0.000 0.240 236 D C 0.804 177.204 176.300 0.166 0.000 1.001 236 D CA -0.487 53.538 54.000 0.043 0.000 0.888 236 D CB 2.355 43.178 40.800 0.038 0.000 1.310 236 D HN 0.556 nan 8.370 nan 0.000 0.474 237 A N 1.529 124.472 122.820 0.204 0.000 1.940 237 A HA 0.083 4.402 4.320 -0.002 0.000 0.219 237 A C 1.304 179.107 177.584 0.365 0.000 1.176 237 A CA 1.450 53.662 52.037 0.292 0.000 0.631 237 A CB -0.741 18.410 19.000 0.252 0.000 0.814 237 A HN 0.520 nan 8.150 nan 0.000 0.446 238 G N -1.077 107.898 108.800 0.292 0.000 2.483 238 G HA2 0.447 4.406 3.960 -0.002 0.000 0.248 238 G HA3 0.447 4.406 3.960 -0.002 0.000 0.248 238 G C -0.697 174.267 174.900 0.106 0.000 1.248 238 G CA -0.143 45.048 45.100 0.151 0.000 0.838 238 G HN 0.257 nan 8.290 nan 0.000 0.566 239 V N 2.784 122.722 119.914 0.041 0.000 2.350 239 V HA 0.218 4.337 4.120 -0.002 0.000 0.285 239 V C 0.559 176.687 176.094 0.056 0.000 1.014 239 V CA -1.001 61.400 62.300 0.169 0.000 0.831 239 V CB 1.260 33.272 31.823 0.316 0.000 1.000 239 V HN 0.893 nan 8.190 nan 0.000 0.433 240 K N 4.116 124.587 120.400 0.118 0.000 2.477 240 K HA 0.029 4.348 4.320 -0.002 0.000 0.275 240 K C -0.303 176.262 176.600 -0.058 0.000 1.054 240 K CA 0.020 56.297 56.287 -0.017 0.000 1.135 240 K CB 0.398 32.861 32.500 -0.061 0.000 0.854 240 K HN 0.475 nan 8.250 nan 0.000 0.484 241 V N 5.420 125.121 119.914 -0.355 0.000 2.446 241 V HA 0.059 4.178 4.120 -0.002 0.000 0.276 241 V C 0.113 175.837 176.094 -0.617 0.000 1.030 241 V CA 0.436 62.297 62.300 -0.732 0.000 1.033 241 V CB 0.249 31.693 31.823 -0.631 0.000 0.993 241 V HN 0.887 nan 8.190 nan 0.000 0.477 242 E N 4.743 124.480 120.200 -0.772 0.000 2.343 242 E HA 0.263 4.612 4.350 -0.002 0.000 0.286 242 E C -0.834 175.667 176.600 -0.165 0.000 0.915 242 E CA -0.831 55.381 56.400 -0.313 0.000 0.784 242 E CB 1.302 30.941 29.700 -0.102 0.000 1.251 242 E HN 0.487 nan 8.360 nan 0.000 0.407 243 K N 2.742 123.106 120.400 -0.060 0.000 2.378 243 K HA 0.269 4.588 4.320 -0.002 0.000 0.288 243 K C 0.441 177.113 176.600 0.119 0.000 1.057 243 K CA 1.414 57.755 56.287 0.090 0.000 0.971 243 K CB 0.573 33.111 32.500 0.064 0.000 0.975 243 K HN 0.839 nan 8.250 nan 0.000 0.475 244 G N 4.007 112.919 108.800 0.187 0.000 2.612 244 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.200 244 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.200 244 G C -0.492 174.547 174.900 0.232 0.000 1.053 244 G CA -0.325 44.873 45.100 0.164 0.000 0.707 244 G HN 0.613 nan 8.290 nan 0.000 0.497 245 Y N 4.468 124.837 120.300 0.115 0.000 2.745 245 Y HA 0.359 4.907 4.550 -0.002 0.000 0.335 245 Y C 1.713 177.746 175.900 0.222 0.000 1.212 245 Y CA 0.184 58.365 58.100 0.136 0.000 1.535 245 Y CB 0.476 39.000 38.460 0.105 0.000 1.220 245 Y HN 0.373 nan 8.280 nan 0.000 0.531 246 E N 4.155 124.400 120.200 0.074 0.000 2.012 246 E HA -0.175 4.174 4.350 -0.002 0.000 0.197 246 E C 2.217 178.750 176.600 -0.112 0.000 1.007 246 E CA 1.893 58.292 56.400 -0.002 0.000 0.816 246 E CB -0.693 29.028 29.700 0.034 0.000 0.762 246 E HN 0.637 nan 8.360 nan 0.000 0.451 247 V N 1.324 121.016 119.914 -0.369 0.000 2.380 247 V HA -0.298 3.821 4.120 -0.002 0.000 0.251 247 V C 2.304 178.498 176.094 0.165 0.000 1.063 247 V CA 2.140 64.378 62.300 -0.104 0.000 1.055 247 V CB -0.911 30.841 31.823 -0.118 0.000 0.657 247 V HN 0.211 nan 8.190 nan 0.000 0.455 248 Y N 1.371 121.483 120.300 -0.313 0.000 2.070 248 Y HA -0.220 4.329 4.550 -0.002 0.000 0.279 248 Y C 2.704 178.738 175.900 0.223 0.000 1.134 248 Y CA 2.143 60.336 58.100 0.155 0.000 1.113 248 Y CB -0.360 38.168 38.460 0.113 0.000 0.981 248 Y HN 0.164 nan 8.280 nan 0.000 0.487 249 E N 0.707 120.917 120.200 0.017 0.000 2.070 249 E HA -0.240 4.109 4.350 -0.002 0.000 0.197 249 E C 2.042 178.547 176.600 -0.159 0.000 1.004 249 E CA 1.950 58.287 56.400 -0.105 0.000 0.805 249 E CB -0.354 29.381 29.700 0.059 0.000 0.744 249 E HN 0.723 nan 8.360 nan 0.000 0.451 250 E N -0.320 119.853 120.200 -0.046 0.000 2.077 250 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 250 E C 2.151 178.480 176.600 -0.452 0.000 0.989 250 E CA 0.981 57.324 56.400 -0.095 0.000 0.800 250 E CB -0.258 29.586 29.700 0.240 0.000 0.746 250 E HN 0.301 nan 8.360 nan 0.000 0.452 251 G N 0.862 109.378 108.800 -0.474 0.000 2.422 251 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.218 251 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.218 251 G C 1.699 175.978 174.900 -1.035 0.000 1.140 251 G CA 0.493 44.839 45.100 -1.258 0.000 0.775 251 G HN 0.093 nan 8.290 nan 0.000 0.545 252 V N 0.452 120.072 119.914 -0.489 0.000 2.300 252 V HA -0.022 4.097 4.120 -0.002 0.000 0.241 252 V C 2.721 178.595 176.094 -0.367 0.000 1.034 252 V CA 1.435 63.520 62.300 -0.358 0.000 1.021 252 V CB -0.306 31.264 31.823 -0.420 0.000 0.662 252 V HN 0.086 nan 8.190 nan 0.000 0.458 253 K N 0.846 121.039 120.400 -0.346 0.000 2.097 253 K HA -0.208 4.111 4.320 -0.002 0.000 0.214 253 K C 1.605 177.959 176.600 -0.410 0.000 1.052 253 K CA 1.816 57.918 56.287 -0.308 0.000 0.932 253 K CB -0.606 31.743 32.500 -0.252 0.000 0.716 253 K HN 0.405 nan 8.250 nan 0.000 0.455 254 N N 1.036 119.352 118.700 -0.641 0.000 2.235 254 N HA -0.008 4.731 4.740 -0.002 0.000 0.209 254 N C -0.685 174.199 175.510 -1.043 0.000 1.122 254 N CA -0.005 52.496 53.050 -0.914 0.000 0.845 254 N CB 0.157 37.816 38.487 -1.379 0.000 1.004 254 N HN 0.141 nan 8.380 nan 0.000 0.499 255 N N 0.650 118.930 118.700 -0.699 0.000 2.727 255 N HA -0.218 4.521 4.740 -0.002 0.000 0.251 255 N C -0.698 174.555 175.510 -0.428 0.000 1.040 255 N CA 0.553 53.320 53.050 -0.471 0.000 0.712 255 N CB -1.476 36.822 38.487 -0.314 0.000 0.912 255 N HN 0.365 nan 8.380 nan 0.000 0.545 256 Y N -1.503 118.441 120.300 -0.593 0.000 2.531 256 Y HA 0.365 4.914 4.550 -0.002 0.000 0.249 256 Y C 0.463 176.078 175.900 -0.475 0.000 1.168 256 Y CA -0.457 57.271 58.100 -0.620 0.000 1.226 256 Y CB 0.292 38.094 38.460 -1.097 0.000 1.177 256 Y HN 0.035 nan 8.280 nan 0.000 0.527 257 F N -1.266 118.669 119.950 -0.026 0.000 2.497 257 F HA 0.448 4.974 4.527 -0.002 0.000 0.331 257 F C 0.455 176.285 175.800 0.049 0.000 1.060 257 F CA -2.098 55.910 58.000 0.013 0.000 0.989 257 F CB 0.450 39.379 39.000 -0.120 0.000 1.245 257 F HN -0.315 nan 8.300 nan 0.000 0.486 258 C N 2.223 121.731 119.300 0.348 0.000 2.585 258 C HA 0.411 4.870 4.460 -0.002 0.000 0.406 258 C C 0.425 175.570 174.990 0.259 0.000 1.312 258 C CA -0.623 58.544 59.018 0.248 0.000 1.924 258 C CB -0.671 27.209 27.740 0.233 0.000 2.578 258 C HN 0.602 nan 8.230 nan 0.000 0.580 259 K N 1.652 122.203 120.400 0.253 0.000 2.166 259 K HA 0.501 4.820 4.320 -0.002 0.000 0.245 259 K C 0.211 177.014 176.600 0.338 0.000 0.967 259 K CA -0.476 55.955 56.287 0.241 0.000 0.863 259 K CB 0.859 33.438 32.500 0.131 0.000 1.107 259 K HN 0.567 nan 8.250 nan 0.000 0.436 260 R N 1.294 121.976 120.500 0.303 0.000 2.637 260 R HA -0.008 4.331 4.340 -0.002 0.000 0.269 260 R C 1.382 177.807 176.300 0.209 0.000 1.089 260 R CA -0.037 56.250 56.100 0.312 0.000 1.177 260 R CB 0.408 30.867 30.300 0.264 0.000 1.091 260 R HN 0.870 nan 8.270 nan 0.000 0.540 261 E N 1.491 121.823 120.200 0.220 0.000 2.085 261 E HA -0.276 4.073 4.350 -0.002 0.000 0.194 261 E C 0.755 177.316 176.600 -0.065 0.000 0.994 261 E CA 1.942 58.304 56.400 -0.062 0.000 0.801 261 E CB -0.170 29.557 29.700 0.044 0.000 0.743 261 E HN 0.702 nan 8.360 nan 0.000 0.453 262 D N 0.112 120.522 120.400 0.016 0.000 2.264 262 D HA -0.063 4.576 4.640 -0.002 0.000 0.208 262 D C 1.530 177.827 176.300 -0.005 0.000 0.966 262 D CA 1.531 55.534 54.000 0.005 0.000 0.864 262 D CB 0.086 40.902 40.800 0.027 0.000 0.933 262 D HN 0.506 nan 8.370 nan 0.000 0.499 263 G N -0.363 108.443 108.800 0.010 0.000 2.260 263 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.179 263 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.179 263 G C 0.255 175.169 174.900 0.024 0.000 1.002 263 G CA 0.184 45.285 45.100 0.001 0.000 0.677 263 G HN 0.694 nan 8.290 nan 0.000 0.486 264 S N 1.259 116.989 115.700 0.051 0.000 2.572 264 S HA 0.474 4.943 4.470 -0.002 0.000 0.279 264 S C -0.212 174.437 174.600 0.080 0.000 1.341 264 S CA -0.373 57.860 58.200 0.055 0.000 1.043 264 S CB 1.471 64.713 63.200 0.069 0.000 0.887 264 S HN 0.215 nan 8.310 nan 0.000 0.516 265 D N 1.582 121.993 120.400 0.018 0.000 2.425 265 D HA 0.137 4.776 4.640 -0.002 0.000 0.247 265 D C -0.259 176.099 176.300 0.096 0.000 1.147 265 D CA 0.134 54.102 54.000 -0.054 0.000 0.879 265 D CB 0.165 40.690 40.800 -0.459 0.000 1.179 265 D HN 0.547 nan 8.370 nan 0.000 0.456 266 F N 2.574 122.530 119.950 0.009 0.000 2.429 266 F HA 0.230 4.756 4.527 -0.002 0.000 0.348 266 F C -0.408 175.381 175.800 -0.019 0.000 1.109 266 F CA -0.499 57.506 58.000 0.010 0.000 1.232 266 F CB 0.755 39.743 39.000 -0.020 0.000 1.157 266 F HN 0.016 nan 8.300 nan 0.000 0.564 267 V N 6.185 125.454 119.914 -1.073 0.000 2.384 267 V HA 0.760 4.879 4.120 -0.002 0.000 0.287 267 V C 0.026 175.224 176.094 -1.494 0.000 1.020 267 V CA -0.375 61.307 62.300 -1.030 0.000 0.850 267 V CB 0.645 32.095 31.823 -0.621 0.000 0.987 267 V HN 1.067 nan 8.190 nan 0.000 0.436 268 A N 3.976 126.082 122.820 -1.189 0.000 2.387 268 A HA 1.031 5.350 4.320 -0.002 0.000 0.298 268 A C -0.342 176.746 177.584 -0.827 0.000 1.165 268 A CA -0.447 51.049 52.037 -0.901 0.000 0.814 268 A CB 1.870 20.405 19.000 -0.774 0.000 1.357 268 A HN 1.360 nan 8.150 nan 0.000 0.443 269 A N 0.146 122.479 122.820 -0.811 0.000 2.353 269 A HA 0.676 4.995 4.320 -0.002 0.000 0.299 269 A C -0.475 176.645 177.584 -0.773 0.000 1.089 269 A CA -0.351 51.167 52.037 -0.864 0.000 0.736 269 A CB 0.714 18.768 19.000 -1.576 0.000 1.195 269 A HN 1.183 nan 8.150 nan 0.000 0.447 270 V N 0.612 120.133 119.914 -0.655 0.000 5.994 270 V HA 0.317 4.436 4.120 -0.002 0.000 0.290 270 V C 0.988 176.807 176.094 -0.459 0.000 1.597 270 V CA -0.399 61.305 62.300 -0.994 0.000 0.696 270 V CB -0.118 31.218 31.823 -0.812 0.000 1.436 270 V HN 1.050 nan 8.190 nan 0.000 0.409 271 W N 0.737 121.958 121.300 -0.132 0.000 2.388 271 W HA 0.030 4.689 4.660 -0.002 0.000 0.294 271 W C -0.702 175.921 176.519 0.173 0.000 1.212 271 W CA 1.221 58.556 57.345 -0.015 0.000 1.271 271 W CB -1.232 28.009 29.460 -0.365 0.000 1.126 271 W HN 0.470 nan 8.180 nan 0.000 0.535 272 P HA 0.282 nan 4.420 nan 0.000 0.255 272 P C 0.896 178.229 177.300 0.055 0.000 1.248 272 P CA 1.327 64.559 63.100 0.219 0.000 0.807 272 P CB 0.434 32.189 31.700 0.092 0.000 1.150 273 G N 0.824 109.624 108.800 0.001 0.000 2.650 273 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.264 273 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.264 273 G C -0.739 173.999 174.900 -0.269 0.000 1.263 273 G CA -0.110 44.941 45.100 -0.081 0.000 0.960 273 G HN 0.250 nan 8.290 nan 0.000 0.548 274 D N 2.818 123.054 120.400 -0.272 0.000 2.368 274 D HA 0.486 5.125 4.640 -0.002 0.000 0.268 274 D C 1.058 177.065 176.300 -0.488 0.000 1.298 274 D CA 1.282 55.039 54.000 -0.404 0.000 0.938 274 D CB 0.526 41.122 40.800 -0.340 0.000 1.101 274 D HN 0.680 nan 8.370 nan 0.000 0.509 275 T N 0.345 114.525 114.554 -0.623 0.000 2.938 275 T HA 0.505 4.854 4.350 -0.002 0.000 0.285 275 T C -0.156 174.000 174.700 -0.906 0.000 1.028 275 T CA -0.945 60.772 62.100 -0.640 0.000 1.005 275 T CB 1.582 70.109 68.868 -0.570 0.000 1.157 275 T HN 0.244 nan 8.240 nan 0.000 0.550 276 H N -0.715 117.965 119.070 -0.650 0.000 2.731 276 H HA 0.550 5.105 4.556 -0.002 0.000 0.368 276 H C -1.178 173.760 175.328 -0.649 0.000 1.168 276 H CA -1.062 54.468 56.048 -0.862 0.000 1.181 276 H CB 1.281 30.186 29.762 -1.428 0.000 1.743 276 H HN 0.479 nan 8.280 nan 0.000 0.547 277 F N 1.485 121.397 119.950 -0.063 0.000 2.420 277 F HA 0.320 4.846 4.527 -0.002 0.000 0.342 277 F C -1.917 174.139 175.800 0.427 0.000 1.113 277 F CA -2.985 55.103 58.000 0.147 0.000 1.059 277 F CB 0.744 39.817 39.000 0.121 0.000 1.128 277 F HN 0.183 nan 8.300 nan 0.000 0.475 278 P HA -0.071 nan 4.420 nan 0.000 0.264 278 P C -0.287 177.156 177.300 0.238 0.000 1.193 278 P CA 0.101 63.412 63.100 0.351 0.000 0.763 278 P CB 0.448 32.017 31.700 -0.218 0.000 0.810 279 D N 4.447 124.986 120.400 0.233 0.000 2.498 279 D HA 0.009 4.648 4.640 -0.002 0.000 0.229 279 D C 0.669 177.037 176.300 0.114 0.000 1.188 279 D CA 0.104 54.258 54.000 0.256 0.000 1.028 279 D CB 0.019 40.951 40.800 0.220 0.000 1.087 279 D HN 0.158 nan 8.370 nan 0.000 0.510 280 M N 3.019 122.556 119.600 -0.104 0.000 2.747 280 M HA -0.022 4.457 4.480 -0.002 0.000 0.221 280 M C 0.362 176.513 176.300 -0.249 0.000 1.107 280 M CA 0.257 55.357 55.300 -0.334 0.000 1.031 280 M CB -0.076 32.060 32.600 -0.773 0.000 1.727 280 M HN 0.283 nan 8.290 nan 0.000 0.517 281 L N -1.048 120.124 121.223 -0.084 0.000 2.966 281 L HA 0.268 4.606 4.340 -0.002 0.000 0.262 281 L C 0.627 177.522 176.870 0.042 0.000 1.165 281 L CA 0.058 54.862 54.840 -0.060 0.000 0.978 281 L CB -0.096 41.907 42.059 -0.093 0.000 1.337 281 L HN 0.250 nan 8.230 nan 0.000 0.563 282 N N 1.177 119.911 118.700 0.055 0.000 2.437 282 N HA 0.125 4.864 4.740 -0.002 0.000 0.243 282 N C -1.878 173.631 175.510 -0.003 0.000 1.041 282 N CA -1.386 51.696 53.050 0.052 0.000 0.940 282 N CB 1.827 40.364 38.487 0.085 0.000 1.133 282 N HN -0.103 nan 8.380 nan 0.000 0.506 283 P HA -0.170 nan 4.420 nan 0.000 0.216 283 P C 0.968 178.243 177.300 -0.041 0.000 1.153 283 P CA 1.109 64.191 63.100 -0.031 0.000 0.858 283 P CB 0.345 32.034 31.700 -0.019 0.000 0.789 284 E N -0.780 119.406 120.200 -0.024 0.000 2.153 284 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 284 E C 2.002 178.449 176.600 -0.255 0.000 0.988 284 E CA 1.379 57.749 56.400 -0.049 0.000 0.811 284 E CB -0.527 29.204 29.700 0.052 0.000 0.746 284 E HN 0.153 nan 8.360 nan 0.000 0.466 285 A N 0.932 123.588 122.820 -0.273 0.000 1.929 285 A HA -0.105 4.213 4.320 -0.002 0.000 0.216 285 A C 2.156 179.694 177.584 -0.076 0.000 1.176 285 A CA 0.775 52.561 52.037 -0.418 0.000 0.628 285 A CB -0.311 18.587 19.000 -0.172 0.000 0.816 285 A HN 0.063 nan 8.150 nan 0.000 0.444 286 R N -0.228 120.239 120.500 -0.056 0.000 2.096 286 R HA -0.220 4.119 4.340 -0.002 0.000 0.240 286 R C 2.336 178.632 176.300 -0.006 0.000 1.139 286 R CA 2.117 58.201 56.100 -0.026 0.000 0.952 286 R CB -0.275 29.977 30.300 -0.079 0.000 0.854 286 R HN 0.605 nan 8.270 nan 0.000 0.436 287 K N -0.271 120.103 120.400 -0.043 0.000 2.009 287 K HA -0.236 4.083 4.320 -0.002 0.000 0.210 287 K C 1.898 178.484 176.600 -0.025 0.000 1.049 287 K CA 2.011 58.273 56.287 -0.041 0.000 0.929 287 K CB -0.478 32.001 32.500 -0.035 0.000 0.714 287 K HN 0.244 nan 8.250 nan 0.000 0.440 288 W N 0.553 121.698 121.300 -0.257 0.000 2.318 288 W HA -0.279 4.380 4.660 -0.002 0.000 0.313 288 W C 1.698 178.139 176.519 -0.130 0.000 1.221 288 W CA 1.896 59.083 57.345 -0.265 0.000 1.266 288 W CB -0.592 28.507 29.460 -0.602 0.000 1.150 288 W HN 0.181 nan 8.180 nan 0.000 0.496 289 F N 1.104 120.830 119.950 -0.373 0.000 2.074 289 F HA 0.064 4.590 4.527 -0.002 0.000 0.293 289 F C 2.554 178.156 175.800 -0.329 0.000 1.116 289 F CA 2.632 60.320 58.000 -0.519 0.000 1.212 289 F CB -1.133 37.791 39.000 -0.126 0.000 0.998 289 F HN -0.076 nan 8.300 nan 0.000 0.471 290 G N -0.078 108.690 108.800 -0.053 0.000 2.547 290 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.221 290 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.221 290 G C 1.418 176.209 174.900 -0.181 0.000 1.140 290 G CA 1.377 46.413 45.100 -0.107 0.000 0.760 290 G HN 0.365 nan 8.290 nan 0.000 0.583 291 D N 0.139 120.380 120.400 -0.265 0.000 2.312 291 D HA -0.014 4.625 4.640 -0.002 0.000 0.211 291 D C 2.346 178.424 176.300 -0.370 0.000 0.964 291 D CA 0.485 54.338 54.000 -0.246 0.000 0.877 291 D CB 0.034 40.724 40.800 -0.183 0.000 0.924 291 D HN 0.258 nan 8.370 nan 0.000 0.515 292 K N -0.057 119.912 120.400 -0.720 0.000 2.366 292 K HA -0.077 4.241 4.320 -0.002 0.000 0.198 292 K C 1.640 177.631 176.600 -1.015 0.000 1.044 292 K CA 0.248 55.878 56.287 -1.095 0.000 0.973 292 K CB -0.222 31.090 32.500 -1.979 0.000 0.767 292 K HN 0.344 nan 8.250 nan 0.000 0.475 293 Y N 1.715 121.549 120.300 -0.777 0.000 2.497 293 Y HA -0.137 4.412 4.550 -0.002 0.000 0.292 293 Y C 2.474 178.286 175.900 -0.147 0.000 1.137 293 Y CA 1.050 58.901 58.100 -0.415 0.000 1.285 293 Y CB -0.343 37.834 38.460 -0.472 0.000 0.991 293 Y HN 0.132 nan 8.280 nan 0.000 0.556 294 R N 0.278 120.784 120.500 0.009 0.000 2.139 294 R HA -0.268 4.071 4.340 -0.002 0.000 0.243 294 R C 1.938 178.299 176.300 0.100 0.000 1.145 294 R CA 1.850 57.983 56.100 0.055 0.000 0.976 294 R CB -1.103 29.204 30.300 0.011 0.000 0.866 294 R HN 0.389 nan 8.270 nan 0.000 0.449 295 F N 0.760 120.683 119.950 -0.044 0.000 2.269 295 F HA -0.040 4.485 4.527 -0.002 0.000 0.301 295 F C 1.285 177.162 175.800 0.127 0.000 1.082 295 F CA 1.253 59.266 58.000 0.022 0.000 1.360 295 F CB 0.159 39.148 39.000 -0.020 0.000 1.041 295 F HN 0.032 nan 8.300 nan 0.000 0.512 296 L N -0.794 120.492 121.223 0.106 0.000 2.286 296 L HA 0.072 4.411 4.340 -0.002 0.000 0.203 296 L C 2.241 179.220 176.870 0.182 0.000 1.068 296 L CA 0.365 55.296 54.840 0.152 0.000 0.811 296 L CB -0.396 42.005 42.059 0.569 0.000 0.989 296 L HN -0.005 nan 8.230 nan 0.000 0.467 297 I N 0.340 121.069 120.570 0.266 0.000 2.208 297 I HA -0.312 3.857 4.170 -0.002 0.000 0.245 297 I C 1.853 178.041 176.117 0.118 0.000 1.097 297 I CA 1.308 62.742 61.300 0.224 0.000 1.363 297 I CB -0.303 37.809 38.000 0.187 0.000 1.051 297 I HN 0.261 nan 8.210 nan 0.000 0.413 298 D N 0.392 120.828 120.400 0.061 0.000 2.263 298 D HA -0.172 4.467 4.640 -0.002 0.000 0.208 298 D C 1.980 178.265 176.300 -0.025 0.000 0.971 298 D CA 1.007 55.017 54.000 0.017 0.000 0.867 298 D CB -0.189 40.610 40.800 -0.002 0.000 0.929 298 D HN 0.506 nan 8.370 nan 0.000 0.492 299 Q N -0.770 118.996 119.800 -0.056 0.000 2.403 299 Q HA 0.210 4.549 4.340 -0.002 0.000 0.203 299 Q C 0.981 176.930 176.000 -0.085 0.000 0.932 299 Q CA 0.557 56.321 55.803 -0.065 0.000 0.945 299 Q CB 0.941 29.656 28.738 -0.037 0.000 1.045 299 Q HN 0.289 nan 8.270 nan 0.000 0.511 300 G N 1.013 109.781 108.800 -0.053 0.000 2.148 300 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.203 300 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.203 300 G C 0.065 174.899 174.900 -0.111 0.000 0.993 300 G CA -0.591 44.459 45.100 -0.085 0.000 0.661 300 G HN 0.198 nan 8.290 nan 0.000 0.518 301 I N 1.233 121.761 120.570 -0.069 0.000 2.618 301 I HA 0.191 4.360 4.170 -0.002 0.000 0.284 301 I C 1.094 177.172 176.117 -0.065 0.000 1.146 301 I CA 0.527 61.744 61.300 -0.139 0.000 1.425 301 I CB 0.770 38.688 38.000 -0.137 0.000 1.383 301 I HN 0.289 nan 8.210 nan 0.000 0.562 302 E N 3.775 123.901 120.200 -0.124 0.000 2.603 302 E HA 0.359 4.708 4.350 -0.002 0.000 0.211 302 E C 0.492 177.204 176.600 0.187 0.000 0.995 302 E CA -0.244 56.222 56.400 0.111 0.000 0.990 302 E CB 1.142 30.834 29.700 -0.015 0.000 1.036 302 E HN 0.833 nan 8.360 nan 0.000 0.475 303 G N 0.689 109.340 108.800 -0.249 0.000 2.733 303 G HA2 0.507 4.466 3.960 -0.002 0.000 0.297 303 G HA3 0.507 4.466 3.960 -0.002 0.000 0.297 303 G C -1.492 173.066 174.900 -0.569 0.000 1.452 303 G CA -0.664 44.329 45.100 -0.179 0.000 0.940 303 G HN -0.017 nan 8.290 nan 0.000 0.547 304 F N 0.591 120.676 119.950 0.224 0.000 2.613 304 F HA 0.846 5.372 4.527 -0.002 0.000 0.314 304 F C -0.604 175.338 175.800 0.238 0.000 1.075 304 F CA -0.925 57.248 58.000 0.289 0.000 0.945 304 F CB 2.275 41.476 39.000 0.335 0.000 1.310 304 F HN 0.663 nan 8.300 nan 0.000 0.467 305 W N 0.565 121.867 121.300 0.004 0.000 3.032 305 W HA 0.585 5.244 4.660 -0.002 0.000 0.335 305 W C -2.122 174.361 176.519 -0.059 0.000 1.154 305 W CA -1.654 55.462 57.345 -0.381 0.000 1.204 305 W CB 0.716 29.445 29.460 -1.219 0.000 1.416 305 W HN 0.509 nan 8.180 nan 0.000 0.521 306 N N 0.998 119.765 118.700 0.113 0.000 2.362 306 N HA 0.724 5.463 4.740 -0.002 0.000 0.298 306 N C -0.929 174.750 175.510 0.281 0.000 1.048 306 N CA -0.416 52.722 53.050 0.146 0.000 0.858 306 N CB 2.125 40.760 38.487 0.247 0.000 1.218 306 N HN 0.623 nan 8.380 nan 0.000 0.488 307 A N 1.755 124.659 122.820 0.140 0.000 2.515 307 A HA 0.567 4.886 4.320 -0.002 0.000 0.296 307 A C 0.256 177.908 177.584 0.114 0.000 1.094 307 A CA -0.523 51.646 52.037 0.221 0.000 0.718 307 A CB 0.995 20.035 19.000 0.066 0.000 1.307 307 A HN 0.781 nan 8.150 nan 0.000 0.408 308 M N -0.088 119.566 119.600 0.089 0.000 2.856 308 M HA -0.215 4.264 4.480 -0.002 0.000 0.189 308 M C 0.430 176.734 176.300 0.007 0.000 0.612 308 M CA 1.327 56.656 55.300 0.048 0.000 0.673 308 M CB -2.622 30.008 32.600 0.050 0.000 2.440 308 M HN 1.004 nan 8.290 nan 0.000 0.437 309 N N 0.151 118.885 118.700 0.055 0.000 2.413 309 N HA 0.188 4.927 4.740 -0.002 0.000 0.207 309 N C 0.746 176.275 175.510 0.031 0.000 1.206 309 N CA 0.501 53.613 53.050 0.103 0.000 0.832 309 N CB 0.116 38.737 38.487 0.224 0.000 1.037 309 N HN 0.368 nan 8.380 nan 0.000 0.467 310 E N 0.647 120.816 120.200 -0.052 0.000 2.072 310 E HA 0.000 4.349 4.350 -0.002 0.000 0.191 310 E C -1.650 174.882 176.600 -0.113 0.000 0.985 310 E CA 0.643 57.029 56.400 -0.024 0.000 0.801 310 E CB -0.961 28.789 29.700 0.084 0.000 0.750 310 E HN 0.546 nan 8.360 nan 0.000 0.452 311 P HA 0.142 nan 4.420 nan 0.000 0.281 311 P C -1.170 176.038 177.300 -0.153 0.000 1.252 311 P CA -0.028 62.703 63.100 -0.615 0.000 0.778 311 P CB 1.459 32.155 31.700 -1.673 0.000 0.895 312 A N 5.062 127.824 122.820 -0.097 0.000 2.451 312 A HA 0.406 4.725 4.320 -0.002 0.000 0.266 312 A C 0.245 177.776 177.584 -0.089 0.000 1.119 312 A CA -0.282 51.752 52.037 -0.005 0.000 0.786 312 A CB -0.693 18.293 19.000 -0.023 0.000 1.061 312 A HN 0.508 nan 8.150 nan 0.000 0.503 313 I N 2.868 123.441 120.570 0.004 0.000 2.406 313 I HA 0.293 4.462 4.170 -0.002 0.000 0.290 313 I C 0.028 176.166 176.117 0.035 0.000 0.999 313 I CA -0.506 60.742 61.300 -0.087 0.000 1.124 313 I CB 1.556 39.539 38.000 -0.029 0.000 1.289 313 I HN 0.647 nan 8.210 nan 0.000 0.441 314 F N 4.857 124.714 119.950 -0.155 0.000 2.234 314 F HA 0.056 4.582 4.527 -0.002 0.000 0.296 314 F C 0.410 176.291 175.800 0.135 0.000 1.089 314 F CA -0.203 57.771 58.000 -0.044 0.000 1.343 314 F CB -0.443 38.516 39.000 -0.068 0.000 1.040 314 F HN 0.464 nan 8.300 nan 0.000 0.498 315 Y N -3.212 117.122 120.300 0.057 0.000 2.452 315 Y HA 0.416 4.965 4.550 -0.002 0.000 0.323 315 Y C -0.339 175.513 175.900 -0.080 0.000 1.244 315 Y CA -2.082 56.012 58.100 -0.010 0.000 1.158 315 Y CB -0.076 38.380 38.460 -0.005 0.000 1.332 315 Y HN -0.087 nan 8.280 nan 0.000 0.456 316 S N 0.901 116.605 115.700 0.005 0.000 2.617 316 S HA 0.249 4.718 4.470 -0.002 0.000 0.259 316 S C 0.820 175.392 174.600 -0.047 0.000 1.301 316 S CA 0.117 58.251 58.200 -0.110 0.000 0.984 316 S CB 1.409 64.672 63.200 0.105 0.000 0.954 316 S HN 0.791 nan 8.310 nan 0.000 0.572 317 S N 0.603 116.204 115.700 -0.166 0.000 2.423 317 S HA -0.061 4.408 4.470 -0.002 0.000 0.231 317 S C 1.724 176.337 174.600 0.021 0.000 1.014 317 S CA 1.340 59.506 58.200 -0.056 0.000 0.965 317 S CB -0.601 62.523 63.200 -0.126 0.000 0.785 317 S HN 0.778 nan 8.310 nan 0.000 0.495 318 E N 0.804 121.027 120.200 0.038 0.000 2.046 318 E HA 0.015 4.364 4.350 -0.002 0.000 0.190 318 E C 2.301 178.938 176.600 0.061 0.000 0.982 318 E CA 1.046 57.484 56.400 0.064 0.000 0.800 318 E CB -0.726 29.034 29.700 0.100 0.000 0.756 318 E HN 0.467 nan 8.360 nan 0.000 0.449 319 G N 0.974 109.819 108.800 0.076 0.000 2.422 319 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.218 319 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.218 319 G C 1.493 176.423 174.900 0.051 0.000 1.146 319 G CA 0.325 45.463 45.100 0.063 0.000 0.769 319 G HN 0.146 nan 8.290 nan 0.000 0.547 320 L N 0.515 121.786 121.223 0.080 0.000 2.083 320 L HA -0.059 4.280 4.340 -0.002 0.000 0.209 320 L C 3.194 180.065 176.870 0.002 0.000 1.083 320 L CA 1.588 56.428 54.840 -0.001 0.000 0.752 320 L CB -0.420 41.650 42.059 0.017 0.000 0.899 320 L HN 0.353 nan 8.230 nan 0.000 0.433 321 A N -0.266 122.569 122.820 0.026 0.000 1.968 321 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 321 A C 1.954 179.555 177.584 0.029 0.000 1.169 321 A CA 1.382 53.433 52.037 0.023 0.000 0.638 321 A CB -0.257 18.760 19.000 0.027 0.000 0.812 321 A HN 0.563 nan 8.150 nan 0.000 0.446 322 E N 0.053 120.270 120.200 0.028 0.000 2.112 322 E HA 0.083 4.432 4.350 -0.002 0.000 0.190 322 E C 2.265 178.894 176.600 0.049 0.000 0.979 322 E CA 0.693 57.112 56.400 0.031 0.000 0.814 322 E CB -0.312 29.389 29.700 0.001 0.000 0.762 322 E HN 0.555 nan 8.360 nan 0.000 0.460 323 A N 2.375 125.210 122.820 0.026 0.000 1.873 323 A HA -0.275 4.044 4.320 -0.002 0.000 0.218 323 A C 2.010 179.641 177.584 0.079 0.000 1.193 323 A CA 1.793 53.853 52.037 0.040 0.000 0.629 323 A CB -0.409 18.583 19.000 -0.013 0.000 0.826 323 A HN 0.059 nan 8.150 nan 0.000 0.447 324 K N -0.587 119.835 120.400 0.038 0.000 2.097 324 K HA -0.175 4.144 4.320 -0.002 0.000 0.206 324 K C 2.038 178.675 176.600 0.061 0.000 1.049 324 K CA 1.430 57.737 56.287 0.033 0.000 0.933 324 K CB -0.147 32.356 32.500 0.004 0.000 0.717 324 K HN 0.671 nan 8.250 nan 0.000 0.442 325 E N 1.347 121.593 120.200 0.077 0.000 2.021 325 E HA -0.244 4.105 4.350 -0.002 0.000 0.200 325 E C 1.766 178.448 176.600 0.137 0.000 1.015 325 E CA 1.520 57.976 56.400 0.093 0.000 0.824 325 E CB -0.510 29.249 29.700 0.098 0.000 0.762 325 E HN 0.220 nan 8.360 nan 0.000 0.454 326 F N 0.670 120.623 119.950 0.004 0.000 2.161 326 F HA -0.050 4.476 4.527 -0.002 0.000 0.300 326 F C 2.198 178.024 175.800 0.043 0.000 1.089 326 F CA 1.569 59.575 58.000 0.009 0.000 1.282 326 F CB -0.734 38.257 39.000 -0.016 0.000 1.010 326 F HN 0.205 nan 8.300 nan 0.000 0.485 327 A N -0.075 122.821 122.820 0.126 0.000 1.933 327 A HA -0.024 4.295 4.320 -0.002 0.000 0.218 327 A C 2.526 180.152 177.584 0.070 0.000 1.175 327 A CA 1.561 53.655 52.037 0.095 0.000 0.628 327 A CB -1.698 17.354 19.000 0.088 0.000 0.814 327 A HN 0.467 nan 8.150 nan 0.000 0.444 328 G N -0.539 108.279 108.800 0.030 0.000 2.480 328 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.216 328 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.216 328 G C 1.430 176.300 174.900 -0.050 0.000 1.200 328 G CA 0.939 46.035 45.100 -0.006 0.000 0.782 328 G HN 0.594 nan 8.290 nan 0.000 0.554 329 E N -0.509 119.651 120.200 -0.068 0.000 2.209 329 E HA -0.143 4.206 4.350 -0.002 0.000 0.196 329 E C 2.033 178.527 176.600 -0.177 0.000 0.993 329 E CA 0.751 57.077 56.400 -0.123 0.000 0.819 329 E CB -0.171 29.447 29.700 -0.136 0.000 0.745 329 E HN 0.510 nan 8.360 nan 0.000 0.477 330 F N 0.618 120.354 119.950 -0.357 0.000 2.234 330 F HA 0.051 4.577 4.527 -0.002 0.000 0.296 330 F C 1.998 177.665 175.800 -0.222 0.000 1.089 330 F CA 1.141 58.926 58.000 -0.359 0.000 1.343 330 F CB -0.171 38.582 39.000 -0.412 0.000 1.040 330 F HN -0.098 nan 8.300 nan 0.000 0.498 331 A N 0.070 122.680 122.820 -0.351 0.000 2.119 331 A HA -0.042 4.277 4.320 -0.002 0.000 0.217 331 A C 1.977 179.368 177.584 -0.322 0.000 1.153 331 A CA 1.212 53.012 52.037 -0.395 0.000 0.692 331 A CB -0.476 18.427 19.000 -0.162 0.000 0.799 331 A HN 0.500 nan 8.150 nan 0.000 0.458 332 K N -0.480 119.764 120.400 -0.259 0.000 2.412 332 K HA 0.066 4.385 4.320 -0.002 0.000 0.202 332 K C -0.312 176.178 176.600 -0.184 0.000 1.102 332 K CA 0.106 56.283 56.287 -0.183 0.000 1.027 332 K CB 0.333 32.759 32.500 -0.123 0.000 0.931 332 K HN 0.478 nan 8.250 nan 0.000 0.557 333 D N 1.745 122.004 120.400 -0.234 0.000 2.434 333 D HA -0.051 4.588 4.640 -0.002 0.000 0.252 333 D C 0.898 177.079 176.300 -0.198 0.000 1.185 333 D CA 0.538 54.416 54.000 -0.204 0.000 0.886 333 D CB 0.994 41.657 40.800 -0.230 0.000 1.148 333 D HN 0.166 nan 8.370 nan 0.000 0.483 334 T N 0.153 114.625 114.554 -0.136 0.000 2.955 334 T HA 0.015 4.364 4.350 -0.002 0.000 0.251 334 T C 1.110 175.762 174.700 -0.079 0.000 1.002 334 T CA -0.412 61.623 62.100 -0.110 0.000 0.970 334 T CB 0.060 68.875 68.868 -0.087 0.000 1.091 334 T HN 0.394 nan 8.240 nan 0.000 0.495 335 E N 2.323 122.480 120.200 -0.072 0.000 2.478 335 E HA 0.168 4.517 4.350 -0.002 0.000 0.198 335 E C 1.376 177.952 176.600 -0.040 0.000 1.046 335 E CA 0.531 56.903 56.400 -0.047 0.000 0.870 335 E CB -0.801 28.875 29.700 -0.040 0.000 0.818 335 E HN 0.736 nan 8.360 nan 0.000 0.527 336 G N 2.882 111.641 108.800 -0.069 0.000 2.415 336 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.283 336 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.283 336 G C 0.390 175.247 174.900 -0.071 0.000 1.014 336 G CA 0.798 45.864 45.100 -0.058 0.000 1.323 336 G HN 0.448 nan 8.290 nan 0.000 0.502 337 K N -0.223 120.059 120.400 -0.197 0.000 2.554 337 K HA 0.430 4.749 4.320 -0.002 0.000 0.211 337 K C 0.299 176.589 176.600 -0.517 0.000 1.226 337 K CA -0.401 55.717 56.287 -0.282 0.000 1.025 337 K CB 0.688 33.127 32.500 -0.102 0.000 1.021 337 K HN 0.356 nan 8.250 nan 0.000 0.600 338 I N 3.926 124.196 120.570 -0.500 0.000 2.437 338 I HA 0.269 4.438 4.170 -0.002 0.000 0.279 338 I C -0.382 175.453 176.117 -0.471 0.000 1.028 338 I CA -0.936 60.098 61.300 -0.444 0.000 1.142 338 I CB 0.778 38.635 38.000 -0.239 0.000 1.266 338 I HN 0.134 nan 8.210 nan 0.000 0.461 339 H N 5.961 124.790 119.070 -0.402 0.000 2.505 339 H HA 0.237 4.792 4.556 -0.001 0.000 0.351 339 H C -1.751 173.065 175.328 -0.853 0.000 1.151 339 H CA -2.190 53.385 56.048 -0.788 0.000 1.339 339 H CB 0.623 29.391 29.762 -1.657 0.000 1.483 339 H HN 0.257 nan 8.280 nan 0.000 0.558 340 P HA -0.239 nan 4.420 nan 0.000 0.219 340 P C 1.435 178.573 177.300 -0.269 0.000 1.161 340 P CA 2.135 65.029 63.100 -0.342 0.000 0.909 340 P CB -0.283 31.378 31.700 -0.065 0.000 0.793 341 W N -0.173 121.154 121.300 0.045 0.000 2.359 341 W HA -0.044 4.616 4.660 -0.001 0.000 0.275 341 W C 1.945 178.489 176.519 0.041 0.000 1.217 341 W CA 1.153 58.520 57.345 0.037 0.000 1.196 341 W CB -1.956 27.535 29.460 0.051 0.000 1.129 341 W HN -0.090 nan 8.180 nan 0.000 0.566 342 A N 0.180 122.952 122.820 -0.081 0.000 2.081 342 A HA 0.097 4.416 4.320 -0.002 0.000 0.214 342 A C 1.984 179.647 177.584 0.132 0.000 1.158 342 A CA 1.259 53.344 52.037 0.080 0.000 0.724 342 A CB -0.503 18.551 19.000 0.090 0.000 0.826 342 A HN 0.340 nan 8.150 nan 0.000 0.463 343 M N -0.580 118.971 119.600 -0.083 0.000 2.193 343 M HA -0.014 4.465 4.480 -0.002 0.000 0.265 343 M C 2.058 178.304 176.300 -0.090 0.000 1.071 343 M CA 1.954 57.163 55.300 -0.152 0.000 1.140 343 M CB -0.403 31.710 32.600 -0.813 0.000 1.369 343 M HN 0.475 nan 8.290 nan 0.000 0.423 344 Q N -0.489 119.259 119.800 -0.086 0.000 2.167 344 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 344 Q C 1.840 177.854 176.000 0.024 0.000 0.970 344 Q CA 1.596 57.390 55.803 -0.016 0.000 0.855 344 Q CB -0.154 28.601 28.738 0.028 0.000 0.911 344 Q HN 0.668 nan 8.270 nan 0.000 0.438 345 A N 0.614 123.465 122.820 0.052 0.000 1.929 345 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 345 A C 1.970 179.550 177.584 -0.005 0.000 1.176 345 A CA 1.565 53.632 52.037 0.049 0.000 0.628 345 A CB -0.313 18.742 19.000 0.091 0.000 0.816 345 A HN 0.179 nan 8.150 nan 0.000 0.444 346 K N -0.866 119.509 120.400 -0.042 0.000 2.211 346 K HA -0.031 4.287 4.320 -0.002 0.000 0.203 346 K C 1.807 178.377 176.600 -0.050 0.000 1.050 346 K CA 1.261 57.482 56.287 -0.111 0.000 0.945 346 K CB -0.301 32.059 32.500 -0.232 0.000 0.732 346 K HN 0.304 nan 8.250 nan 0.000 0.451 347 M N 0.426 120.014 119.600 -0.020 0.000 2.099 347 M HA -0.075 4.404 4.480 -0.002 0.000 0.262 347 M C 1.907 178.205 176.300 -0.004 0.000 1.067 347 M CA 1.687 56.977 55.300 -0.016 0.000 1.124 347 M CB -0.757 31.832 32.600 -0.019 0.000 1.353 347 M HN 0.051 nan 8.290 nan 0.000 0.410 348 K N -0.150 120.255 120.400 0.008 0.000 2.148 348 K HA -0.173 4.146 4.320 -0.002 0.000 0.204 348 K C 1.611 178.224 176.600 0.022 0.000 1.050 348 K CA 1.285 57.586 56.287 0.023 0.000 0.942 348 K CB -0.116 32.405 32.500 0.035 0.000 0.724 348 K HN 0.261 nan 8.250 nan 0.000 0.446 349 D N 0.820 121.222 120.400 0.002 0.000 2.123 349 D HA -0.169 4.470 4.640 -0.002 0.000 0.196 349 D C 1.651 177.951 176.300 0.001 0.000 0.992 349 D CA 1.326 55.322 54.000 -0.007 0.000 0.833 349 D CB 0.026 40.800 40.800 -0.044 0.000 0.954 349 D HN 0.345 nan 8.370 nan 0.000 0.455 350 I N -1.621 118.952 120.570 0.005 0.000 3.176 350 I HA 0.052 4.221 4.170 -0.002 0.000 0.275 350 I C -0.208 175.949 176.117 0.066 0.000 1.298 350 I CA 0.081 61.398 61.300 0.030 0.000 1.445 350 I CB 0.023 38.045 38.000 0.037 0.000 1.075 350 I HN -0.241 nan 8.210 nan 0.000 0.482 351 V N 4.037 123.991 119.914 0.066 0.000 2.406 351 V HA 0.221 4.340 4.120 -0.002 0.000 0.272 351 V C 0.180 176.325 176.094 0.086 0.000 1.043 351 V CA -0.389 61.970 62.300 0.099 0.000 0.915 351 V CB 0.363 32.243 31.823 0.095 0.000 0.988 351 V HN 0.598 nan 8.190 nan 0.000 0.466 352 N N 2.438 121.187 118.700 0.082 0.000 2.738 352 N HA -0.168 4.571 4.740 -0.002 0.000 0.249 352 N C 0.263 175.803 175.510 0.051 0.000 1.047 352 N CA 1.043 54.160 53.050 0.112 0.000 0.707 352 N CB -0.571 38.046 38.487 0.215 0.000 0.937 352 N HN 0.722 nan 8.380 nan 0.000 0.545 353 S N 0.365 115.990 115.700 -0.124 0.000 2.481 353 S HA 0.304 4.773 4.470 -0.002 0.000 0.276 353 S C -1.003 173.527 174.600 -0.116 0.000 1.247 353 S CA -1.338 56.806 58.200 -0.094 0.000 1.053 353 S CB 1.111 64.258 63.200 -0.089 0.000 0.925 353 S HN 0.040 nan 8.310 nan 0.000 0.491 354 P HA -0.087 nan 4.420 nan 0.000 0.218 354 P C 1.104 178.401 177.300 -0.006 0.000 1.146 354 P CA 0.716 63.857 63.100 0.068 0.000 0.813 354 P CB 0.195 31.923 31.700 0.047 0.000 0.778 355 E N -0.870 119.304 120.200 -0.043 0.000 2.482 355 E HA -0.096 4.253 4.350 -0.002 0.000 0.196 355 E C 1.020 177.575 176.600 -0.076 0.000 1.047 355 E CA 0.644 57.014 56.400 -0.050 0.000 0.869 355 E CB -0.273 29.408 29.700 -0.031 0.000 0.836 355 E HN 0.242 nan 8.360 nan 0.000 0.520 356 D N -0.945 119.365 120.400 -0.151 0.000 2.277 356 D HA -0.063 4.576 4.640 -0.002 0.000 0.209 356 D C 0.995 177.168 176.300 -0.211 0.000 0.970 356 D CA 0.438 54.350 54.000 -0.148 0.000 0.874 356 D CB -0.036 40.655 40.800 -0.180 0.000 0.982 356 D HN 0.226 nan 8.370 nan 0.000 0.504 357 Y N 0.927 121.161 120.300 -0.109 0.000 2.578 357 Y HA 0.078 4.627 4.550 -0.002 0.000 0.297 357 Y C 1.281 176.921 175.900 -0.434 0.000 1.176 357 Y CA 0.537 58.471 58.100 -0.276 0.000 1.315 357 Y CB 0.014 38.347 38.460 -0.212 0.000 1.031 357 Y HN -0.139 nan 8.280 nan 0.000 0.524 358 K N -0.631 119.631 120.400 -0.229 0.000 2.455 358 K HA 0.227 4.546 4.320 -0.002 0.000 0.206 358 K C 1.222 177.622 176.600 -0.333 0.000 1.027 358 K CA 0.018 56.137 56.287 -0.281 0.000 1.113 358 K CB 0.526 32.936 32.500 -0.150 0.000 0.850 358 K HN 0.054 nan 8.250 nan 0.000 0.503 359 R N 0.299 120.566 120.500 -0.388 0.000 2.476 359 R HA 0.194 4.533 4.340 -0.002 0.000 0.276 359 R C -0.510 175.584 176.300 -0.343 0.000 0.941 359 R CA 0.043 55.986 56.100 -0.261 0.000 1.088 359 R CB 0.516 30.773 30.300 -0.071 0.000 1.216 359 R HN 0.116 nan 8.270 nan 0.000 0.533 360 F N -2.554 117.003 119.950 -0.653 0.000 2.692 360 F HA 0.614 5.140 4.527 -0.002 0.000 0.320 360 F C -1.346 174.145 175.800 -0.515 0.000 1.123 360 F CA -1.588 56.099 58.000 -0.522 0.000 0.961 360 F CB 0.982 39.522 39.000 -0.767 0.000 1.383 360 F HN -0.288 nan 8.300 nan 0.000 0.483 361 Y N -0.538 119.772 120.300 0.017 0.000 2.562 361 Y HA 0.465 5.014 4.550 -0.002 0.000 0.345 361 Y C -0.708 175.118 175.900 -0.123 0.000 1.045 361 Y CA -1.046 57.022 58.100 -0.054 0.000 1.028 361 Y CB 1.974 40.437 38.460 0.005 0.000 1.297 361 Y HN 0.534 nan 8.280 nan 0.000 0.463 362 H N 1.374 120.625 119.070 0.302 0.000 2.459 362 H HA 0.187 4.742 4.556 -0.002 0.000 0.332 362 H C -0.911 174.533 175.328 0.194 0.000 1.094 362 H CA -0.685 55.502 56.048 0.232 0.000 1.224 362 H CB 1.870 31.729 29.762 0.162 0.000 1.449 362 H HN 0.489 nan 8.280 nan 0.000 0.484 363 N N 3.310 122.159 118.700 0.247 0.000 2.767 363 N HA 0.065 4.804 4.740 -0.002 0.000 0.238 363 N C -1.163 174.442 175.510 0.159 0.000 1.083 363 N CA -0.302 52.848 53.050 0.166 0.000 0.964 363 N CB 0.100 38.649 38.487 0.105 0.000 1.252 363 N HN 0.241 nan 8.380 nan 0.000 0.512 364 V N 3.905 123.930 119.914 0.184 0.000 2.284 364 V HA 0.210 4.329 4.120 -0.002 0.000 0.260 364 V C 0.067 176.215 176.094 0.091 0.000 1.084 364 V CA -0.923 61.477 62.300 0.167 0.000 0.894 364 V CB -0.466 31.537 31.823 0.300 0.000 1.119 364 V HN 0.674 nan 8.190 nan 0.000 0.484 365 N N 4.818 123.551 118.700 0.056 0.000 2.652 365 N HA -0.227 4.511 4.740 -0.002 0.000 0.281 365 N C 1.265 176.790 175.510 0.025 0.000 1.084 365 N CA 1.429 54.495 53.050 0.026 0.000 0.775 365 N CB -0.779 37.708 38.487 0.001 0.000 0.923 365 N HN 1.265 nan 8.380 nan 0.000 0.558 366 G N -0.913 107.905 108.800 0.031 0.000 2.299 366 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.237 366 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.237 366 G C -0.140 174.782 174.900 0.037 0.000 1.027 366 G CA 0.599 45.714 45.100 0.025 0.000 0.619 366 G HN 0.464 nan 8.290 nan 0.000 0.513 367 K N 1.043 121.482 120.400 0.065 0.000 2.182 367 K HA 0.520 4.839 4.320 -0.002 0.000 0.262 367 K C -0.201 176.466 176.600 0.112 0.000 0.957 367 K CA -0.746 55.593 56.287 0.086 0.000 0.842 367 K CB 1.722 34.291 32.500 0.116 0.000 1.099 367 K HN 0.132 nan 8.250 nan 0.000 0.438 368 K N 2.550 122.999 120.400 0.082 0.000 2.316 368 K HA 0.294 4.613 4.320 -0.002 0.000 0.289 368 K C -0.215 176.516 176.600 0.219 0.000 1.070 368 K CA -0.423 55.922 56.287 0.097 0.000 0.928 368 K CB 0.559 33.005 32.500 -0.089 0.000 1.039 368 K HN 0.585 nan 8.250 nan 0.000 0.480 369 I N 2.567 123.326 120.570 0.314 0.000 2.439 369 I HA 0.189 4.358 4.170 -0.002 0.000 0.285 369 I C -0.134 176.112 176.117 0.214 0.000 1.021 369 I CA -0.772 60.683 61.300 0.258 0.000 1.091 369 I CB 1.087 39.188 38.000 0.169 0.000 1.242 369 I HN 0.447 nan 8.210 nan 0.000 0.439 370 R N 5.789 126.326 120.500 0.062 0.000 2.484 370 R HA -0.008 4.331 4.340 -0.002 0.000 0.293 370 R C 1.474 177.591 176.300 -0.305 0.000 1.023 370 R CA 0.380 56.217 56.100 -0.438 0.000 1.037 370 R CB 0.240 30.271 30.300 -0.448 0.000 0.951 370 R HN 0.766 nan 8.270 nan 0.000 0.418 371 H N 4.163 122.915 119.070 -0.529 0.000 2.362 371 H HA -0.254 4.301 4.556 -0.002 0.000 0.294 371 H C 0.963 176.117 175.328 -0.290 0.000 1.113 371 H CA 2.535 58.363 56.048 -0.366 0.000 1.253 371 H CB 0.335 29.546 29.762 -0.919 0.000 1.363 371 H HN 0.803 nan 8.280 nan 0.000 0.494 372 D N 0.717 120.880 120.400 -0.395 0.000 2.221 372 D HA -0.169 4.470 4.640 -0.002 0.000 0.204 372 D C 1.680 177.792 176.300 -0.312 0.000 0.982 372 D CA 0.943 54.734 54.000 -0.347 0.000 0.857 372 D CB -0.428 40.245 40.800 -0.211 0.000 0.934 372 D HN 0.441 nan 8.370 nan 0.000 0.475 373 K N 0.386 120.612 120.400 -0.291 0.000 2.283 373 K HA -0.016 4.303 4.320 -0.002 0.000 0.202 373 K C 1.503 177.858 176.600 -0.408 0.000 1.048 373 K CA 1.069 57.190 56.287 -0.277 0.000 0.948 373 K CB 0.376 32.763 32.500 -0.189 0.000 0.742 373 K HN 0.290 nan 8.250 nan 0.000 0.458 374 V N -2.108 117.517 119.914 -0.482 0.000 2.925 374 V HA 0.188 4.307 4.120 -0.002 0.000 0.361 374 V C 1.105 176.867 176.094 -0.553 0.000 1.361 374 V CA -0.426 61.526 62.300 -0.580 0.000 1.184 374 V CB -0.014 31.356 31.823 -0.756 0.000 1.245 374 V HN 0.105 nan 8.190 nan 0.000 0.575 375 H N 2.761 121.420 119.070 -0.685 0.000 2.353 375 H HA -0.023 4.532 4.556 -0.002 0.000 0.300 375 H C 1.567 176.676 175.328 -0.366 0.000 1.090 375 H CA 2.497 58.074 56.048 -0.785 0.000 1.327 375 H CB 0.026 29.396 29.762 -0.654 0.000 1.383 375 H HN 0.504 nan 8.280 nan 0.000 0.508 376 N N 0.442 118.870 118.700 -0.453 0.000 2.485 376 N HA -0.006 4.732 4.740 -0.002 0.000 0.199 376 N C 0.875 176.269 175.510 -0.193 0.000 1.236 376 N CA 0.326 53.195 53.050 -0.301 0.000 0.852 376 N CB 0.130 38.606 38.487 -0.017 0.000 1.018 376 N HN 0.469 nan 8.380 nan 0.000 0.457 377 L N -1.654 119.410 121.223 -0.264 0.000 2.731 377 L HA 0.216 4.555 4.340 -0.002 0.000 0.240 377 L C 1.428 178.218 176.870 -0.134 0.000 1.120 377 L CA -0.066 54.612 54.840 -0.270 0.000 0.913 377 L CB 0.006 41.798 42.059 -0.445 0.000 1.213 377 L HN 0.026 nan 8.230 nan 0.000 0.515 378 F N 1.267 121.128 119.950 -0.149 0.000 2.098 378 F HA -0.027 4.499 4.527 -0.002 0.000 0.294 378 F C 2.274 178.063 175.800 -0.018 0.000 1.107 378 F CA 1.647 59.606 58.000 -0.068 0.000 1.234 378 F CB -0.049 38.997 39.000 0.076 0.000 1.002 378 F HN 0.001 nan 8.300 nan 0.000 0.472 379 G N -0.377 108.642 108.800 0.364 0.000 2.440 379 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.218 379 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.218 379 G C 1.526 176.595 174.900 0.282 0.000 1.154 379 G CA 1.081 46.362 45.100 0.301 0.000 0.767 379 G HN 0.525 nan 8.290 nan 0.000 0.552 380 Y N 2.364 122.757 120.300 0.154 0.000 2.070 380 Y HA -0.139 4.410 4.550 -0.002 0.000 0.280 380 Y C 2.420 178.339 175.900 0.031 0.000 1.148 380 Y CA 1.779 59.981 58.100 0.171 0.000 1.125 380 Y CB -0.949 37.664 38.460 0.255 0.000 0.975 380 Y HN 0.152 nan 8.280 nan 0.000 0.492 381 N N 0.532 119.110 118.700 -0.204 0.000 2.223 381 N HA -0.207 4.532 4.740 -0.002 0.000 0.185 381 N C 2.132 177.519 175.510 -0.206 0.000 1.016 381 N CA 1.509 54.347 53.050 -0.353 0.000 0.863 381 N CB -0.442 37.760 38.487 -0.476 0.000 0.983 381 N HN 0.562 nan 8.380 nan 0.000 0.429 382 M N 0.726 120.247 119.600 -0.132 0.000 2.067 382 M HA -0.150 4.329 4.480 -0.002 0.000 0.260 382 M C 1.690 178.042 176.300 0.087 0.000 1.069 382 M CA 1.429 56.727 55.300 -0.003 0.000 1.117 382 M CB -0.266 32.391 32.600 0.096 0.000 1.334 382 M HN -0.022 nan 8.290 nan 0.000 0.407 383 T N 0.262 114.885 114.554 0.115 0.000 2.720 383 T HA -0.206 4.143 4.350 -0.002 0.000 0.268 383 T C 1.796 176.443 174.700 -0.088 0.000 1.037 383 T CA 1.708 63.864 62.100 0.094 0.000 1.144 383 T CB -0.464 68.535 68.868 0.219 0.000 0.864 383 T HN 0.461 nan 8.240 nan 0.000 0.444 384 R N 0.883 121.258 120.500 -0.209 0.000 2.120 384 R HA -0.010 4.329 4.340 -0.002 0.000 0.234 384 R C 2.517 178.536 176.300 -0.468 0.000 1.123 384 R CA 1.269 56.956 56.100 -0.689 0.000 0.975 384 R CB -0.367 29.546 30.300 -0.646 0.000 0.866 384 R HN 0.393 nan 8.270 nan 0.000 0.446 385 A N 0.398 123.064 122.820 -0.257 0.000 1.969 385 A HA -0.026 4.293 4.320 -0.002 0.000 0.218 385 A C 2.203 179.614 177.584 -0.289 0.000 1.169 385 A CA 1.430 53.365 52.037 -0.170 0.000 0.635 385 A CB -0.408 18.609 19.000 0.028 0.000 0.810 385 A HN 0.517 nan 8.150 nan 0.000 0.445 386 A N -0.415 122.144 122.820 -0.435 0.000 1.843 386 A HA 0.261 4.580 4.320 -0.002 0.000 0.213 386 A C 2.440 179.207 177.584 -1.362 0.000 1.202 386 A CA 1.596 53.008 52.037 -1.042 0.000 0.607 386 A CB -1.482 16.901 19.000 -1.030 0.000 0.847 386 A HN 0.683 nan 8.150 nan 0.000 0.445 387 G N -0.306 108.047 108.800 -0.745 0.000 2.476 387 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.218 387 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.218 387 G C 1.394 176.190 174.900 -0.174 0.000 1.164 387 G CA 1.166 46.080 45.100 -0.311 0.000 0.768 387 G HN 0.643 nan 8.290 nan 0.000 0.560 388 E N 0.271 120.367 120.200 -0.173 0.000 2.268 388 E HA 0.059 4.408 4.350 -0.002 0.000 0.195 388 E C 2.739 179.271 176.600 -0.113 0.000 0.995 388 E CA 0.539 56.897 56.400 -0.070 0.000 0.836 388 E CB -0.068 29.580 29.700 -0.087 0.000 0.763 388 E HN 0.461 nan 8.360 nan 0.000 0.491 389 A N 0.316 122.962 122.820 -0.290 0.000 2.021 389 A HA -0.057 4.262 4.320 -0.002 0.000 0.216 389 A C 1.561 179.110 177.584 -0.058 0.000 1.163 389 A CA 0.452 52.353 52.037 -0.226 0.000 0.676 389 A CB -0.283 18.519 19.000 -0.330 0.000 0.818 389 A HN 0.117 nan 8.150 nan 0.000 0.453 390 F N 0.781 120.694 119.950 -0.062 0.000 2.134 390 F HA -0.083 4.443 4.527 -0.002 0.000 0.299 390 F C 2.221 178.124 175.800 0.172 0.000 1.097 390 F CA 1.003 59.040 58.000 0.062 0.000 1.264 390 F CB -1.265 37.839 39.000 0.174 0.000 1.001 390 F HN 0.315 nan 8.300 nan 0.000 0.479 391 E N 0.321 120.698 120.200 0.294 0.000 2.049 391 E HA -0.242 4.107 4.350 -0.002 0.000 0.198 391 E C 2.285 178.976 176.600 0.152 0.000 1.007 391 E CA 1.810 58.333 56.400 0.204 0.000 0.809 391 E CB -0.257 29.536 29.700 0.155 0.000 0.749 391 E HN 0.394 nan 8.360 nan 0.000 0.450 392 R N 0.068 120.633 120.500 0.108 0.000 2.115 392 R HA -0.055 4.284 4.340 -0.002 0.000 0.230 392 R C 2.319 178.678 176.300 0.098 0.000 1.111 392 R CA 0.985 57.133 56.100 0.079 0.000 0.976 392 R CB -0.200 30.123 30.300 0.040 0.000 0.870 392 R HN 0.227 nan 8.270 nan 0.000 0.445 393 I N -0.141 120.511 120.570 0.138 0.000 2.400 393 I HA -0.074 4.095 4.170 -0.002 0.000 0.248 393 I C 0.260 176.491 176.117 0.191 0.000 1.109 393 I CA 0.738 62.128 61.300 0.150 0.000 1.425 393 I CB 0.269 38.363 38.000 0.156 0.000 1.094 393 I HN 0.010 nan 8.210 nan 0.000 0.425 394 D N -0.377 120.183 120.400 0.267 0.000 2.323 394 D HA 0.180 4.819 4.640 -0.002 0.000 0.242 394 D C -2.200 174.233 176.300 0.222 0.000 1.347 394 D CA -1.705 52.436 54.000 0.236 0.000 0.988 394 D CB 1.498 42.471 40.800 0.287 0.000 1.314 394 D HN -0.156 nan 8.370 nan 0.000 0.564 395 P HA 0.066 nan 4.420 nan 0.000 0.224 395 P C 0.846 178.204 177.300 0.097 0.000 1.157 395 P CA 0.582 63.762 63.100 0.132 0.000 0.799 395 P CB 0.555 32.307 31.700 0.087 0.000 0.809 396 E N -0.523 119.711 120.200 0.056 0.000 2.285 396 E HA -0.039 4.310 4.350 -0.002 0.000 0.194 396 E C 0.920 177.583 176.600 0.104 0.000 0.997 396 E CA 0.552 56.960 56.400 0.013 0.000 0.845 396 E CB 0.060 29.704 29.700 -0.093 0.000 0.782 396 E HN 0.163 nan 8.360 nan 0.000 0.491 397 K N 1.128 121.571 120.400 0.072 0.000 2.221 397 K HA 0.289 4.608 4.320 -0.002 0.000 0.258 397 K C -0.870 175.614 176.600 -0.194 0.000 0.944 397 K CA -0.546 55.710 56.287 -0.053 0.000 0.823 397 K CB 1.038 33.416 32.500 -0.205 0.000 1.113 397 K HN -0.126 nan 8.250 nan 0.000 0.431 398 R N 2.804 123.183 120.500 -0.201 0.000 2.357 398 R HA 0.303 4.642 4.340 -0.002 0.000 0.296 398 R C -0.715 175.389 176.300 -0.327 0.000 1.052 398 R CA -0.396 55.623 56.100 -0.134 0.000 0.988 398 R CB 0.524 30.786 30.300 -0.063 0.000 1.025 398 R HN 0.297 nan 8.270 nan 0.000 0.469 399 F N 1.817 121.760 119.950 -0.012 0.000 2.450 399 F HA 0.260 4.785 4.527 -0.002 0.000 0.332 399 F C 0.093 175.915 175.800 0.037 0.000 1.093 399 F CA -1.249 56.693 58.000 -0.097 0.000 1.003 399 F CB 1.255 39.952 39.000 -0.504 0.000 1.151 399 F HN 0.263 nan 8.300 nan 0.000 0.474 400 L N 4.975 126.318 121.223 0.201 0.000 2.407 400 L HA 0.393 4.732 4.340 -0.002 0.000 0.282 400 L C -0.652 176.401 176.870 0.305 0.000 1.110 400 L CA 0.009 54.959 54.840 0.182 0.000 0.863 400 L CB -0.192 41.926 42.059 0.099 0.000 1.207 400 L HN 0.630 nan 8.230 nan 0.000 0.454 401 M N 7.143 126.932 119.600 0.315 0.000 2.393 401 M HA 0.729 5.208 4.480 -0.002 0.000 0.316 401 M C -1.504 174.936 176.300 0.234 0.000 1.087 401 M CA -0.648 54.809 55.300 0.262 0.000 0.937 401 M CB 1.556 34.306 32.600 0.250 0.000 1.668 401 M HN 0.460 nan 8.290 nan 0.000 0.438 402 F N 1.462 121.580 119.950 0.279 0.000 2.654 402 F HA 0.757 5.283 4.527 -0.002 0.000 0.314 402 F C -1.302 174.799 175.800 0.502 0.000 1.116 402 F CA -0.642 57.567 58.000 0.348 0.000 1.017 402 F CB 0.650 39.906 39.000 0.426 0.000 1.285 402 F HN 0.603 nan 8.300 nan 0.000 0.448 403 S N 2.293 118.385 115.700 0.653 0.000 2.751 403 S HA 0.635 5.104 4.470 -0.002 0.000 0.310 403 S C 0.306 175.225 174.600 0.532 0.000 1.128 403 S CA -0.567 57.975 58.200 0.569 0.000 0.931 403 S CB 2.169 65.590 63.200 0.369 0.000 1.177 403 S HN 0.987 nan 8.310 nan 0.000 0.530 404 R N 0.611 121.218 120.500 0.178 0.000 1.986 404 R HA 0.280 4.619 4.340 -0.002 0.000 0.208 404 R C 0.828 177.002 176.300 -0.210 0.000 1.376 404 R CA 0.717 56.569 56.100 -0.414 0.000 1.075 404 R CB -0.747 29.047 30.300 -0.842 0.000 0.925 404 R HN 0.647 nan 8.270 nan 0.000 0.475 405 S N 0.194 115.846 115.700 -0.080 0.000 2.573 405 S HA 0.176 4.645 4.470 -0.002 0.000 0.277 405 S C -0.615 174.063 174.600 0.130 0.000 1.346 405 S CA -0.116 58.110 58.200 0.043 0.000 1.034 405 S CB 0.705 63.947 63.200 0.070 0.000 0.879 405 S HN 0.438 nan 8.310 nan 0.000 0.528 406 S N 1.771 117.567 115.700 0.159 0.000 2.625 406 S HA 0.701 5.170 4.470 -0.002 0.000 0.271 406 S C -1.530 173.340 174.600 0.450 0.000 1.161 406 S CA -0.817 57.557 58.200 0.290 0.000 0.820 406 S CB 1.190 64.472 63.200 0.137 0.000 1.137 406 S HN 0.952 nan 8.310 nan 0.000 0.470 407 Y N 0.004 120.591 120.300 0.478 0.000 2.521 407 Y HA 0.476 5.025 4.550 -0.002 0.000 0.328 407 Y C -1.322 174.890 175.900 0.519 0.000 1.151 407 Y CA -0.962 57.447 58.100 0.514 0.000 1.054 407 Y CB 0.816 39.561 38.460 0.475 0.000 1.338 407 Y HN 0.844 nan 8.280 nan 0.000 0.453 408 I N 5.635 126.316 120.570 0.186 0.000 2.741 408 I HA 0.161 4.330 4.170 -0.002 0.000 0.288 408 I C 1.076 177.242 176.117 0.081 0.000 1.192 408 I CA 2.422 63.761 61.300 0.065 0.000 1.426 408 I CB 0.177 38.093 38.000 -0.140 0.000 1.367 408 I HN 0.971 nan 8.210 nan 0.000 0.563 409 G N 4.678 113.500 108.800 0.036 0.000 2.491 409 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.203 409 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.203 409 G C 0.887 175.511 174.900 -0.460 0.000 1.052 409 G CA 0.300 45.295 45.100 -0.175 0.000 0.675 409 G HN 0.512 nan 8.290 nan 0.000 0.504 410 M N 1.434 120.730 119.600 -0.507 0.000 2.159 410 M HA -0.056 4.423 4.480 -0.002 0.000 0.263 410 M C 2.452 178.744 176.300 -0.014 0.000 1.063 410 M CA 2.340 57.623 55.300 -0.029 0.000 1.110 410 M CB -0.544 32.270 32.600 0.355 0.000 1.374 410 M HN 0.639 nan 8.290 nan 0.000 0.411 411 H N -0.239 118.537 119.070 -0.491 0.000 2.523 411 H HA -0.196 4.359 4.556 -0.002 0.000 0.296 411 H C 1.324 176.460 175.328 -0.320 0.000 1.106 411 H CA 1.472 57.067 56.048 -0.756 0.000 1.230 411 H CB -0.817 28.163 29.762 -1.304 0.000 1.359 411 H HN 0.499 nan 8.280 nan 0.000 0.552 412 R N -0.524 119.408 120.500 -0.947 0.000 2.246 412 R HA 0.042 4.381 4.340 -0.002 0.000 0.199 412 R C 1.038 176.980 176.300 -0.597 0.000 0.984 412 R CA 0.874 56.445 56.100 -0.882 0.000 1.015 412 R CB 0.176 29.746 30.300 -1.217 0.000 0.930 412 R HN 0.410 nan 8.270 nan 0.000 0.475 413 Y N -1.057 119.221 120.300 -0.036 0.000 2.581 413 Y HA 0.386 4.935 4.550 -0.002 0.000 0.271 413 Y C 1.256 177.014 175.900 -0.237 0.000 1.100 413 Y CA 0.005 58.111 58.100 0.011 0.000 1.281 413 Y CB 0.799 39.266 38.460 0.011 0.000 1.237 413 Y HN -0.002 nan 8.280 nan 0.000 0.514 414 G N -0.844 107.818 108.800 -0.230 0.000 2.606 414 G HA2 0.482 4.441 3.960 -0.002 0.000 0.300 414 G HA3 0.482 4.441 3.960 -0.002 0.000 0.300 414 G C -0.485 174.353 174.900 -0.104 0.000 1.360 414 G CA -0.251 44.392 45.100 -0.761 0.000 0.783 414 G HN 0.245 nan 8.290 nan 0.000 0.484 415 G N -1.476 107.426 108.800 0.170 0.000 2.531 415 G HA2 0.565 4.524 3.960 -0.002 0.000 0.253 415 G HA3 0.565 4.524 3.960 -0.002 0.000 0.253 415 G C -0.943 174.298 174.900 0.569 0.000 1.439 415 G CA -0.440 45.003 45.100 0.573 0.000 1.056 415 G HN 0.563 nan 8.290 nan 0.000 0.555 416 I N -0.334 120.528 120.570 0.486 0.000 2.680 416 I HA 0.287 4.456 4.170 -0.002 0.000 0.291 416 I C -1.535 174.779 176.117 0.329 0.000 1.244 416 I CA -0.883 60.641 61.300 0.374 0.000 1.042 416 I CB 1.778 39.850 38.000 0.120 0.000 1.277 416 I HN 0.843 nan 8.210 nan 0.000 0.423 417 W N 6.756 128.142 121.300 0.144 0.000 2.429 417 W HA 0.586 5.244 4.660 -0.002 0.000 0.314 417 W C 0.316 176.868 176.519 0.055 0.000 1.062 417 W CA -0.969 56.373 57.345 -0.004 0.000 1.211 417 W CB 1.027 30.448 29.460 -0.064 0.000 1.305 417 W HN 0.492 nan 8.180 nan 0.000 0.476 418 M N 4.209 123.852 119.600 0.072 0.000 2.549 418 M HA 0.135 4.614 4.480 -0.002 0.000 0.260 418 M C 0.936 177.280 176.300 0.072 0.000 1.076 418 M CA 1.813 57.133 55.300 0.035 0.000 1.090 418 M CB -0.479 32.153 32.600 0.054 0.000 1.418 418 M HN 0.893 nan 8.290 nan 0.000 0.486 419 G N -0.075 108.762 108.800 0.061 0.000 2.369 419 G HA2 0.107 4.066 3.960 -0.002 0.000 0.295 419 G HA3 0.107 4.066 3.960 -0.002 0.000 0.295 419 G C -2.203 172.847 174.900 0.250 0.000 1.298 419 G CA -0.608 44.646 45.100 0.256 0.000 0.940 419 G HN 0.313 nan 8.290 nan 0.000 0.536 420 D N -1.433 119.112 120.400 0.241 0.000 2.692 420 D HA 0.445 5.084 4.640 -0.002 0.000 0.303 420 D C 0.352 176.640 176.300 -0.020 0.000 1.278 420 D CA -0.256 53.841 54.000 0.162 0.000 0.852 420 D CB 1.191 42.154 40.800 0.272 0.000 1.375 420 D HN 0.927 nan 8.370 nan 0.000 0.453 421 N N -1.072 117.630 118.700 0.003 0.000 2.994 421 N HA -0.127 4.612 4.740 -0.002 0.000 0.221 421 N C -1.045 174.351 175.510 -0.191 0.000 0.900 421 N CA 0.843 53.863 53.050 -0.050 0.000 1.008 421 N CB -0.198 38.277 38.487 -0.020 0.000 1.053 421 N HN 0.403 nan 8.380 nan 0.000 0.580 422 K N 0.236 120.414 120.400 -0.370 0.000 2.532 422 K HA 0.340 4.659 4.320 -0.002 0.000 0.265 422 K C -1.015 175.223 176.600 -0.604 0.000 0.948 422 K CA -0.452 55.471 56.287 -0.607 0.000 0.842 422 K CB 1.748 33.459 32.500 -1.316 0.000 1.392 422 K HN -0.063 nan 8.250 nan 0.000 0.436 423 S N 1.736 117.210 115.700 -0.378 0.000 3.158 423 S HA 0.313 4.782 4.470 -0.002 0.000 0.215 423 S C -0.798 173.795 174.600 -0.012 0.000 1.359 423 S CA -0.826 57.243 58.200 -0.219 0.000 0.974 423 S CB -0.111 63.018 63.200 -0.118 0.000 1.336 423 S HN 0.262 nan 8.310 nan 0.000 0.488 424 W N 0.105 121.273 121.300 -0.221 0.000 2.578 424 W HA 0.402 5.062 4.660 -0.000 0.000 0.346 424 W C 0.363 176.850 176.519 -0.054 0.000 1.075 424 W CA -2.226 55.038 57.345 -0.135 0.000 1.233 424 W CB 0.119 29.439 29.460 -0.234 0.000 1.358 424 W HN 0.580 nan 8.180 nan 0.000 0.574 425 W N 0.689 122.171 121.300 0.303 0.000 2.402 425 W HA -0.189 4.470 4.660 -0.002 0.000 0.286 425 W C 2.487 179.205 176.519 0.331 0.000 1.221 425 W CA 2.165 59.678 57.345 0.281 0.000 1.257 425 W CB -0.895 28.689 29.460 0.206 0.000 1.120 425 W HN 0.306 nan 8.180 nan 0.000 0.551 426 S N -1.205 114.814 115.700 0.532 0.000 2.442 426 S HA -0.230 4.239 4.470 -0.002 0.000 0.236 426 S C 1.413 176.320 174.600 0.512 0.000 1.007 426 S CA 1.457 59.928 58.200 0.452 0.000 0.965 426 S CB -0.675 62.743 63.200 0.363 0.000 0.773 426 S HN 0.282 nan 8.310 nan 0.000 0.504 427 H N 1.434 120.721 119.070 0.361 0.000 2.395 427 H HA 0.284 4.839 4.556 -0.002 0.000 0.299 427 H C 1.951 177.425 175.328 0.242 0.000 1.070 427 H CA 0.712 56.923 56.048 0.272 0.000 1.356 427 H CB -0.519 29.377 29.762 0.223 0.000 1.401 427 H HN 0.359 nan 8.280 nan 0.000 0.524 428 I N -0.244 120.573 120.570 0.411 0.000 2.248 428 I HA -0.275 3.894 4.170 -0.002 0.000 0.248 428 I C 2.000 178.216 176.117 0.166 0.000 1.107 428 I CA 1.140 62.641 61.300 0.335 0.000 1.373 428 I CB -0.031 38.209 38.000 0.401 0.000 1.055 428 I HN 0.185 nan 8.210 nan 0.000 0.418 429 L N -0.242 121.038 121.223 0.096 0.000 2.298 429 L HA 0.014 4.353 4.340 -0.002 0.000 0.209 429 L C 2.034 178.866 176.870 -0.064 0.000 1.084 429 L CA 1.147 55.887 54.840 -0.168 0.000 0.816 429 L CB -0.234 41.554 42.059 -0.452 0.000 0.967 429 L HN 0.090 nan 8.230 nan 0.000 0.460 430 L N -0.185 121.069 121.223 0.051 0.000 2.079 430 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 430 L C 1.845 178.699 176.870 -0.028 0.000 1.081 430 L CA 1.403 56.254 54.840 0.018 0.000 0.752 430 L CB -0.287 41.783 42.059 0.018 0.000 0.896 430 L HN 0.437 nan 8.230 nan 0.000 0.433 431 N N -0.690 118.010 118.700 0.000 0.000 2.416 431 N HA -0.106 4.633 4.740 -0.002 0.000 0.177 431 N C 1.682 177.145 175.510 -0.078 0.000 1.036 431 N CA 0.630 53.669 53.050 -0.019 0.000 0.901 431 N CB 0.022 38.533 38.487 0.040 0.000 0.976 431 N HN 0.241 nan 8.380 nan 0.000 0.444 432 L N 1.980 123.147 121.223 -0.094 0.000 2.005 432 L HA -0.056 4.283 4.340 -0.002 0.000 0.207 432 L C 1.562 178.332 176.870 -0.167 0.000 1.072 432 L CA 1.830 56.577 54.840 -0.156 0.000 0.744 432 L CB -0.366 41.605 42.059 -0.146 0.000 0.895 432 L HN -0.081 nan 8.230 nan 0.000 0.433 433 K N -1.279 119.048 120.400 -0.121 0.000 2.525 433 K HA -0.002 4.317 4.320 -0.002 0.000 0.192 433 K C 1.812 178.363 176.600 -0.081 0.000 1.029 433 K CA 0.574 56.802 56.287 -0.098 0.000 1.029 433 K CB -0.039 32.416 32.500 -0.074 0.000 0.814 433 K HN 0.396 nan 8.250 nan 0.000 0.503 434 M N 0.180 119.731 119.600 -0.081 0.000 2.394 434 M HA -0.009 4.470 4.480 -0.002 0.000 0.266 434 M C 1.744 178.025 176.300 -0.032 0.000 1.098 434 M CA 0.932 56.201 55.300 -0.051 0.000 1.149 434 M CB -0.058 32.517 32.600 -0.042 0.000 1.369 434 M HN 0.112 nan 8.290 nan 0.000 0.450 435 L N 0.675 121.851 121.223 -0.078 0.000 1.971 435 L HA -0.203 4.136 4.340 -0.002 0.000 0.215 435 L C -0.478 176.427 176.870 0.059 0.000 1.072 435 L CA 1.811 56.628 54.840 -0.039 0.000 0.758 435 L CB -2.468 39.406 42.059 -0.309 0.000 0.889 435 L HN 0.153 nan 8.230 nan 0.000 0.433 436 P HA -0.141 nan 4.420 nan 0.000 0.215 436 P C 1.617 178.945 177.300 0.046 0.000 1.153 436 P CA 1.732 64.841 63.100 0.015 0.000 0.853 436 P CB -0.055 31.571 31.700 -0.123 0.000 0.788 437 S N 0.287 116.009 115.700 0.036 0.000 2.370 437 S HA -0.111 4.358 4.470 -0.002 0.000 0.226 437 S C 2.106 176.782 174.600 0.126 0.000 1.033 437 S CA 1.137 59.377 58.200 0.067 0.000 1.011 437 S CB -1.239 61.972 63.200 0.018 0.000 0.852 437 S HN 0.124 nan 8.310 nan 0.000 0.457 438 L N 1.773 123.070 121.223 0.124 0.000 2.046 438 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 438 L C 2.479 179.488 176.870 0.231 0.000 1.077 438 L CA 0.918 55.864 54.840 0.177 0.000 0.747 438 L CB -0.653 41.501 42.059 0.158 0.000 0.896 438 L HN 0.326 nan 8.230 nan 0.000 0.432 439 N N 0.257 119.083 118.700 0.209 0.000 2.013 439 N HA -0.216 4.523 4.740 -0.002 0.000 0.195 439 N C 1.912 177.526 175.510 0.174 0.000 1.051 439 N CA 1.784 54.951 53.050 0.195 0.000 0.851 439 N CB -0.283 38.338 38.487 0.224 0.000 1.044 439 N HN 0.313 nan 8.380 nan 0.000 0.422 440 M N 0.257 119.991 119.600 0.224 0.000 2.195 440 M HA -0.209 4.270 4.480 -0.002 0.000 0.254 440 M C 1.482 178.003 176.300 0.369 0.000 1.083 440 M CA 1.209 56.710 55.300 0.336 0.000 1.069 440 M CB -0.479 32.341 32.600 0.367 0.000 1.364 440 M HN 0.217 nan 8.290 nan 0.000 0.403 441 C N 0.212 119.668 119.300 0.260 0.000 2.668 441 C HA 0.475 4.934 4.460 -0.002 0.000 0.301 441 C C 1.634 176.482 174.990 -0.237 0.000 1.351 441 C CA -0.171 58.943 59.018 0.159 0.000 1.757 441 C CB -1.093 26.807 27.740 0.267 0.000 2.179 441 C HN 0.859 nan 8.230 nan 0.000 0.586 442 G N 0.884 109.539 108.800 -0.242 0.000 2.162 442 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.260 442 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.260 442 G C -0.167 174.510 174.900 -0.371 0.000 0.976 442 G CA -0.185 44.643 45.100 -0.453 0.000 0.655 442 G HN 0.527 nan 8.290 nan 0.000 0.533 443 F N 0.880 120.814 119.950 -0.026 0.000 2.335 443 F HA 0.612 5.138 4.527 -0.002 0.000 0.365 443 F C 1.695 177.567 175.800 0.119 0.000 1.122 443 F CA -0.551 57.492 58.000 0.071 0.000 1.151 443 F CB 0.932 39.940 39.000 0.013 0.000 1.282 443 F HN 0.020 nan 8.300 nan 0.000 0.513 444 M N 1.233 120.999 119.600 0.276 0.000 2.653 444 M HA 0.097 4.576 4.480 -0.002 0.000 0.259 444 M C 0.071 176.575 176.300 0.339 0.000 1.244 444 M CA 0.227 55.666 55.300 0.231 0.000 1.163 444 M CB 0.249 32.837 32.600 -0.019 0.000 1.309 444 M HN 0.322 nan 8.290 nan 0.000 0.509 445 Y N 4.288 124.809 120.300 0.370 0.000 2.594 445 Y HA 0.194 4.743 4.550 -0.002 0.000 0.344 445 Y C -0.060 175.940 175.900 0.167 0.000 1.185 445 Y CA -0.041 58.191 58.100 0.219 0.000 1.565 445 Y CB -0.254 38.378 38.460 0.287 0.000 1.415 445 Y HN 0.117 nan 8.280 nan 0.000 0.488 446 T N 0.932 115.389 114.554 -0.163 0.000 2.865 446 T HA 0.955 5.304 4.350 -0.002 0.000 0.294 446 T C -0.134 174.414 174.700 -0.254 0.000 1.119 446 T CA -0.585 61.452 62.100 -0.106 0.000 1.007 446 T CB 1.961 70.869 68.868 0.067 0.000 1.225 446 T HN 0.662 nan 8.240 nan 0.000 0.515 447 G N -0.868 107.832 108.800 -0.167 0.000 2.506 447 G HA2 0.738 4.697 3.960 -0.002 0.000 0.292 447 G HA3 0.738 4.697 3.960 -0.002 0.000 0.292 447 G C -1.652 173.244 174.900 -0.006 0.000 1.425 447 G CA -0.348 44.667 45.100 -0.142 0.000 0.788 447 G HN 1.077 nan 8.290 nan 0.000 0.490 448 A N -0.455 122.395 122.820 0.051 0.000 2.387 448 A HA 0.897 5.216 4.320 -0.002 0.000 0.303 448 A C -1.170 176.664 177.584 0.417 0.000 1.145 448 A CA -0.648 51.528 52.037 0.232 0.000 0.801 448 A CB 1.798 20.941 19.000 0.237 0.000 1.342 448 A HN 0.527 nan 8.150 nan 0.000 0.440 449 D N 0.051 120.726 120.400 0.458 0.000 2.619 449 D HA 0.403 5.042 4.640 -0.002 0.000 0.241 449 D C -1.499 174.903 176.300 0.170 0.000 1.087 449 D CA -0.280 53.942 54.000 0.371 0.000 0.851 449 D CB 2.109 43.135 40.800 0.378 0.000 1.474 449 D HN 0.229 nan 8.370 nan 0.000 0.478 450 L N 3.027 124.188 121.223 -0.103 0.000 2.475 450 L HA 0.282 4.621 4.340 -0.002 0.000 0.253 450 L C 1.325 178.130 176.870 -0.108 0.000 1.137 450 L CA -0.009 54.637 54.840 -0.323 0.000 1.058 450 L CB 0.355 41.995 42.059 -0.698 0.000 1.382 450 L HN 0.570 nan 8.230 nan 0.000 0.416 451 G N 2.059 110.843 108.800 -0.027 0.000 1.876 451 G HA2 0.211 4.170 3.960 -0.002 0.000 0.432 451 G HA3 0.211 4.170 3.960 -0.002 0.000 0.432 451 G C 0.341 175.224 174.900 -0.030 0.000 1.334 451 G CA 0.409 45.518 45.100 0.015 0.000 1.071 451 G HN 1.164 nan 8.290 nan 0.000 0.435 452 G N -4.118 104.660 108.800 -0.038 0.000 2.246 452 G HA2 0.502 4.461 3.960 -0.002 0.000 0.196 452 G HA3 0.502 4.461 3.960 -0.002 0.000 0.196 452 G C -0.230 174.672 174.900 0.002 0.000 2.264 452 G CA -0.187 44.892 45.100 -0.035 0.000 1.089 452 G HN 1.861 nan 8.290 nan 0.000 0.599 453 F N 1.626 121.584 119.950 0.015 0.000 2.431 453 F HA 0.470 4.996 4.527 -0.002 0.000 0.306 453 F C 1.835 177.654 175.800 0.032 0.000 1.259 453 F CA 1.558 59.580 58.000 0.037 0.000 0.993 453 F CB -0.862 38.179 39.000 0.068 0.000 1.387 453 F HN 2.478 nan 8.300 nan 0.000 0.636 454 G N 1.345 110.151 108.800 0.011 0.000 2.669 454 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.250 454 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.250 454 G C 0.243 175.142 174.900 -0.002 0.000 1.247 454 G CA 0.524 45.623 45.100 -0.002 0.000 0.958 454 G HN 1.360 nan 8.290 nan 0.000 0.559 455 D N 0.774 121.182 120.400 0.013 0.000 2.643 455 D HA 0.386 5.025 4.640 -0.002 0.000 0.244 455 D C 1.003 177.343 176.300 0.067 0.000 1.257 455 D CA 0.212 54.230 54.000 0.030 0.000 0.831 455 D CB -0.146 40.665 40.800 0.019 0.000 1.043 455 D HN 0.187 nan 8.370 nan 0.000 0.488 456 D N -0.245 120.191 120.400 0.059 0.000 2.420 456 D HA -0.050 4.589 4.640 -0.002 0.000 0.233 456 D C -0.234 176.117 176.300 0.085 0.000 1.017 456 D CA 0.747 54.798 54.000 0.084 0.000 0.951 456 D CB 0.015 40.868 40.800 0.088 0.000 0.877 456 D HN 0.169 nan 8.370 nan 0.000 0.528 457 T N 0.292 114.895 114.554 0.081 0.000 2.801 457 T HA 0.277 4.626 4.350 -0.002 0.000 0.306 457 T C 0.394 175.193 174.700 0.164 0.000 1.020 457 T CA -0.777 61.367 62.100 0.075 0.000 0.948 457 T CB 1.064 69.962 68.868 0.050 0.000 0.962 457 T HN 0.049 nan 8.240 nan 0.000 0.465 458 T N 0.854 115.484 114.554 0.126 0.000 2.910 458 T HA 0.337 4.686 4.350 -0.002 0.000 0.293 458 T C 1.485 176.184 174.700 -0.002 0.000 1.015 458 T CA -0.964 61.223 62.100 0.146 0.000 1.094 458 T CB 1.407 70.377 68.868 0.170 0.000 0.968 458 T HN 0.518 nan 8.240 nan 0.000 0.521 459 R N 1.221 121.615 120.500 -0.176 0.000 2.159 459 R HA -0.235 4.104 4.340 -0.002 0.000 0.249 459 R C 2.072 178.236 176.300 -0.228 0.000 1.136 459 R CA 2.689 58.465 56.100 -0.540 0.000 0.951 459 R CB -0.574 29.495 30.300 -0.384 0.000 0.876 459 R HN 0.967 nan 8.270 nan 0.000 0.440 460 D N 0.135 120.517 120.400 -0.030 0.000 2.117 460 D HA -0.192 4.447 4.640 -0.002 0.000 0.198 460 D C 2.046 178.426 176.300 0.134 0.000 0.982 460 D CA 0.888 54.946 54.000 0.097 0.000 0.828 460 D CB -0.484 40.445 40.800 0.214 0.000 0.967 460 D HN 0.257 nan 8.370 nan 0.000 0.464 461 L N 0.477 121.706 121.223 0.010 0.000 1.971 461 L HA -0.175 4.164 4.340 -0.002 0.000 0.215 461 L C 2.518 179.224 176.870 -0.274 0.000 1.072 461 L CA 1.461 55.958 54.840 -0.572 0.000 0.758 461 L CB -1.206 40.492 42.059 -0.602 0.000 0.889 461 L HN 0.109 nan 8.230 nan 0.000 0.433 462 L N -0.978 120.178 121.223 -0.113 0.000 2.043 462 L HA -0.245 4.094 4.340 -0.002 0.000 0.212 462 L C 2.369 179.314 176.870 0.124 0.000 1.075 462 L CA 1.886 56.761 54.840 0.060 0.000 0.752 462 L CB -0.723 41.419 42.059 0.139 0.000 0.891 462 L HN 0.337 nan 8.230 nan 0.000 0.432 463 L N -1.195 120.008 121.223 -0.034 0.000 1.976 463 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 463 L C 2.680 179.570 176.870 0.033 0.000 1.071 463 L CA 1.114 55.900 54.840 -0.091 0.000 0.746 463 L CB -0.692 41.225 42.059 -0.236 0.000 0.890 463 L HN 0.147 nan 8.230 nan 0.000 0.432 464 R N -0.530 120.022 120.500 0.086 0.000 2.159 464 R HA -0.181 4.158 4.340 -0.002 0.000 0.237 464 R C 2.093 178.493 176.300 0.167 0.000 1.131 464 R CA 1.330 57.528 56.100 0.164 0.000 0.982 464 R CB -1.062 29.427 30.300 0.315 0.000 0.868 464 R HN 0.312 nan 8.270 nan 0.000 0.453 465 F N 1.082 121.023 119.950 -0.014 0.000 2.149 465 F HA -0.024 4.502 4.527 -0.002 0.000 0.294 465 F C 2.072 177.906 175.800 0.056 0.000 1.095 465 F CA 1.026 59.034 58.000 0.013 0.000 1.276 465 F CB -0.232 38.753 39.000 -0.026 0.000 1.023 465 F HN -0.155 nan 8.300 nan 0.000 0.480 466 L N 0.004 121.317 121.223 0.149 0.000 2.131 466 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 466 L C 2.768 179.597 176.870 -0.067 0.000 1.092 466 L CA 1.041 55.904 54.840 0.038 0.000 0.759 466 L CB -1.319 40.800 42.059 0.101 0.000 0.903 466 L HN 0.253 nan 8.230 nan 0.000 0.435 467 A N 0.374 123.181 122.820 -0.021 0.000 1.908 467 A HA -0.255 4.064 4.320 -0.002 0.000 0.218 467 A C 2.250 179.854 177.584 0.033 0.000 1.181 467 A CA 1.996 54.031 52.037 -0.003 0.000 0.627 467 A CB -0.664 18.385 19.000 0.081 0.000 0.818 467 A HN 0.363 nan 8.150 nan 0.000 0.445 468 L N -0.108 121.131 121.223 0.027 0.000 2.027 468 L HA 0.033 4.372 4.340 -0.002 0.000 0.206 468 L C 2.431 179.301 176.870 -0.000 0.000 1.074 468 L CA 2.385 57.268 54.840 0.072 0.000 0.745 468 L CB -1.062 40.974 42.059 -0.038 0.000 0.898 468 L HN 0.287 nan 8.230 nan 0.000 0.433 469 G N -0.691 107.991 108.800 -0.196 0.000 2.469 469 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.220 469 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.220 469 G C 1.581 176.405 174.900 -0.128 0.000 1.136 469 G CA 1.224 46.222 45.100 -0.171 0.000 0.759 469 G HN 0.351 nan 8.290 nan 0.000 0.562 470 V N 0.288 120.052 119.914 -0.250 0.000 2.311 470 V HA -0.300 3.819 4.120 -0.002 0.000 0.259 470 V C 2.466 178.289 176.094 -0.453 0.000 1.086 470 V CA 2.288 64.308 62.300 -0.466 0.000 1.078 470 V CB -0.581 30.747 31.823 -0.826 0.000 0.668 470 V HN 0.397 nan 8.190 nan 0.000 0.452 471 F N -0.012 120.019 119.950 0.136 0.000 2.530 471 F HA 0.104 4.629 4.527 -0.002 0.000 0.292 471 F C 1.670 177.726 175.800 0.426 0.000 1.109 471 F CA 0.371 58.548 58.000 0.295 0.000 1.450 471 F CB -0.970 38.257 39.000 0.379 0.000 1.114 471 F HN 0.161 nan 8.300 nan 0.000 0.560 472 T N -0.632 114.173 114.554 0.417 0.000 2.853 472 T HA 0.096 4.445 4.350 -0.002 0.000 0.298 472 T C -1.868 172.826 174.700 -0.011 0.000 0.978 472 T CA -1.511 60.756 62.100 0.279 0.000 1.152 472 T CB 1.207 70.114 68.868 0.065 0.000 0.914 472 T HN -0.115 nan 8.240 nan 0.000 0.539 473 P HA 0.004 nan 4.420 nan 0.000 0.218 473 P C 0.304 177.054 177.300 -0.917 0.000 1.148 473 P CA 0.373 63.077 63.100 -0.660 0.000 0.822 473 P CB 0.052 31.296 31.700 -0.760 0.000 0.784 474 L N -0.263 120.456 121.223 -0.840 0.000 2.272 474 L HA 0.507 4.846 4.340 -0.002 0.000 0.289 474 L C -0.546 176.108 176.870 -0.359 0.000 1.032 474 L CA -0.283 54.114 54.840 -0.739 0.000 0.810 474 L CB 0.505 42.009 42.059 -0.925 0.000 1.205 474 L HN -0.170 nan 8.230 nan 0.000 0.422 475 M N 7.110 126.578 119.600 -0.221 0.000 2.031 475 M HA 0.449 4.928 4.480 -0.002 0.000 0.273 475 M C -1.348 174.960 176.300 0.014 0.000 0.904 475 M CA -0.480 54.794 55.300 -0.044 0.000 0.963 475 M CB 0.549 33.178 32.600 0.047 0.000 1.707 475 M HN 0.845 nan 8.290 nan 0.000 0.427 476 R N 0.885 121.373 120.500 -0.019 0.000 2.854 476 R HA 0.719 5.058 4.340 -0.002 0.000 0.271 476 R C -1.539 174.852 176.300 0.152 0.000 0.994 476 R CA -0.869 55.175 56.100 -0.094 0.000 0.945 476 R CB 1.625 31.778 30.300 -0.244 0.000 1.194 476 R HN 0.350 nan 8.270 nan 0.000 0.476 477 D N 0.634 121.115 120.400 0.134 0.000 2.441 477 D HA 0.192 4.830 4.640 -0.002 0.000 0.231 477 D C -1.355 175.078 176.300 0.222 0.000 1.073 477 D CA -0.257 53.929 54.000 0.311 0.000 0.850 477 D CB 0.674 41.784 40.800 0.516 0.000 1.062 477 D HN 0.588 nan 8.370 nan 0.000 0.524 478 H N 3.057 122.164 119.070 0.062 0.000 2.991 478 H HA 0.486 5.041 4.556 -0.002 0.000 0.304 478 H C -1.244 174.114 175.328 0.051 0.000 1.040 478 H CA -0.698 55.361 56.048 0.018 0.000 1.410 478 H CB 1.208 30.890 29.762 -0.133 0.000 1.529 478 H HN 0.458 nan 8.280 nan 0.000 0.509 479 A N 4.443 127.181 122.820 -0.137 0.000 2.544 479 A HA 0.541 4.860 4.320 -0.002 0.000 0.301 479 A C 0.519 178.063 177.584 -0.066 0.000 1.368 479 A CA 0.145 52.133 52.037 -0.080 0.000 1.045 479 A CB -0.504 18.437 19.000 -0.099 0.000 1.129 479 A HN 0.719 nan 8.150 nan 0.000 0.540 488 C N 0.079 119.189 119.300 -0.316 0.000 2.485 488 C HA -0.022 4.437 4.460 -0.002 0.000 0.278 488 C C 2.062 176.709 174.990 -0.571 0.000 1.356 488 C CA 0.689 59.280 59.018 -0.711 0.000 1.747 488 C CB -0.855 26.615 27.740 -0.450 0.000 2.001 488 C HN 0.805 nan 8.230 nan 0.000 0.501 489 Y N -0.289 119.778 120.300 -0.389 0.000 2.583 489 Y HA 0.160 4.710 4.550 -0.002 0.000 0.293 489 Y C 1.859 177.643 175.900 -0.193 0.000 1.157 489 Y CA 0.596 58.534 58.100 -0.270 0.000 1.315 489 Y CB -0.701 37.592 38.460 -0.278 0.000 1.021 489 Y HN 0.167 nan 8.280 nan 0.000 0.536 490 Q N 0.471 119.930 119.800 -0.568 0.000 2.201 490 Q HA 0.239 4.578 4.340 -0.002 0.000 0.217 490 Q C -1.169 174.509 176.000 -0.536 0.000 0.860 490 Q CA -0.043 55.468 55.803 -0.487 0.000 0.984 490 Q CB -0.060 28.328 28.738 -0.582 0.000 1.095 490 Q HN 0.403 nan 8.270 nan 0.000 0.477 491 F N 0.187 120.031 119.950 -0.177 0.000 2.697 491 F HA 0.293 4.819 4.527 -0.002 0.000 0.386 491 F C 0.315 176.149 175.800 0.057 0.000 1.154 491 F CA -1.156 56.824 58.000 -0.033 0.000 1.108 491 F CB 0.836 39.855 39.000 0.032 0.000 1.429 491 F HN -0.188 nan 8.300 nan 0.000 0.509 492 E N -0.222 120.236 120.200 0.429 0.000 2.216 492 E HA 0.319 4.668 4.350 -0.002 0.000 0.279 492 E C -1.189 175.575 176.600 0.273 0.000 0.997 492 E CA -0.597 55.962 56.400 0.264 0.000 0.817 492 E CB 0.206 30.027 29.700 0.203 0.000 1.096 492 E HN 0.481 nan 8.360 nan 0.000 0.393 493 N N 2.685 121.504 118.700 0.198 0.000 2.610 493 N HA -0.160 4.579 4.740 -0.002 0.000 0.271 493 N C 0.135 175.805 175.510 0.266 0.000 1.146 493 N CA -0.238 52.916 53.050 0.173 0.000 0.711 493 N CB -0.291 38.261 38.487 0.109 0.000 0.883 493 N HN 0.481 nan 8.380 nan 0.000 0.548 494 I N 0.218 120.950 120.570 0.270 0.000 2.614 494 I HA -0.175 3.993 4.170 -0.002 0.000 0.258 494 I C 1.879 178.163 176.117 0.278 0.000 1.189 494 I CA 1.473 62.977 61.300 0.341 0.000 1.462 494 I CB -0.891 37.212 38.000 0.171 0.000 1.092 494 I HN 0.388 nan 8.210 nan 0.000 0.442 495 E N 1.447 121.746 120.200 0.166 0.000 2.267 495 E HA -0.205 4.144 4.350 -0.002 0.000 0.197 495 E C 1.430 178.075 176.600 0.075 0.000 0.998 495 E CA 1.080 57.542 56.400 0.104 0.000 0.830 495 E CB -0.339 29.401 29.700 0.067 0.000 0.751 495 E HN 0.426 nan 8.360 nan 0.000 0.491 496 D N -0.295 120.139 120.400 0.057 0.000 2.162 496 D HA -0.040 4.598 4.640 -0.002 0.000 0.203 496 D C 1.350 177.544 176.300 -0.177 0.000 0.967 496 D CA 0.671 54.611 54.000 -0.099 0.000 0.840 496 D CB -0.157 40.512 40.800 -0.218 0.000 0.972 496 D HN 0.179 nan 8.370 nan 0.000 0.482 497 F N 0.831 120.782 119.950 0.002 0.000 2.113 497 F HA 0.007 4.533 4.527 -0.002 0.000 0.297 497 F C 2.516 178.301 175.800 -0.024 0.000 1.103 497 F CA 0.736 58.729 58.000 -0.011 0.000 1.248 497 F CB -0.305 38.702 39.000 0.012 0.000 0.999 497 F HN -0.162 nan 8.300 nan 0.000 0.475 498 R N 0.225 120.842 120.500 0.196 0.000 2.127 498 R HA -0.155 4.184 4.340 -0.002 0.000 0.238 498 R C 2.223 178.558 176.300 0.059 0.000 1.134 498 R CA 1.636 57.802 56.100 0.111 0.000 0.975 498 R CB -0.398 29.964 30.300 0.105 0.000 0.865 498 R HN 0.200 nan 8.270 nan 0.000 0.447 499 S N -0.120 115.603 115.700 0.039 0.000 2.356 499 S HA -0.098 4.371 4.470 -0.002 0.000 0.223 499 S C 1.900 176.490 174.600 -0.016 0.000 1.032 499 S CA 1.343 59.553 58.200 0.018 0.000 1.005 499 S CB -0.097 63.108 63.200 0.009 0.000 0.867 499 S HN 0.169 nan 8.310 nan 0.000 0.449 500 V N 2.386 122.273 119.914 -0.045 0.000 2.407 500 V HA -0.145 3.974 4.120 -0.002 0.000 0.248 500 V C 2.066 178.091 176.094 -0.115 0.000 1.055 500 V CA 1.311 63.559 62.300 -0.088 0.000 1.049 500 V CB -0.579 31.188 31.823 -0.094 0.000 0.662 500 V HN 0.462 nan 8.190 nan 0.000 0.455 501 I N 0.194 120.720 120.570 -0.074 0.000 2.406 501 I HA -0.098 4.071 4.170 -0.002 0.000 0.249 501 I C 2.248 178.402 176.117 0.061 0.000 1.122 501 I CA 1.061 62.322 61.300 -0.064 0.000 1.431 501 I CB -1.115 36.818 38.000 -0.111 0.000 1.087 501 I HN 0.354 nan 8.210 nan 0.000 0.424 502 N N 1.936 120.659 118.700 0.040 0.000 2.104 502 N HA -0.157 4.582 4.740 -0.002 0.000 0.190 502 N C 1.980 177.476 175.510 -0.023 0.000 1.024 502 N CA 1.786 54.871 53.050 0.059 0.000 0.853 502 N CB -0.405 38.113 38.487 0.050 0.000 1.008 502 N HN 0.353 nan 8.380 nan 0.000 0.424 503 A N 1.071 123.776 122.820 -0.191 0.000 1.908 503 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 503 A C 2.235 179.489 177.584 -0.550 0.000 1.181 503 A CA 1.844 53.505 52.037 -0.627 0.000 0.627 503 A CB -0.547 18.011 19.000 -0.737 0.000 0.818 503 A HN 0.221 nan 8.150 nan 0.000 0.445 504 R N -0.847 119.455 120.500 -0.330 0.000 2.112 504 R HA -0.213 4.126 4.340 -0.002 0.000 0.242 504 R C 1.768 177.938 176.300 -0.217 0.000 1.137 504 R CA 2.441 58.373 56.100 -0.281 0.000 0.944 504 R CB -1.198 28.967 30.300 -0.225 0.000 0.857 504 R HN 0.577 nan 8.270 nan 0.000 0.435 505 Y N 0.163 120.413 120.300 -0.084 0.000 2.314 505 Y HA -0.013 4.535 4.550 -0.002 0.000 0.293 505 Y C 2.240 178.139 175.900 -0.002 0.000 1.129 505 Y CA 1.612 59.703 58.100 -0.013 0.000 1.201 505 Y CB -0.025 38.443 38.460 0.013 0.000 0.999 505 Y HN 0.097 nan 8.280 nan 0.000 0.541 506 R N -0.287 120.267 120.500 0.090 0.000 2.189 506 R HA -0.063 4.276 4.340 -0.002 0.000 0.223 506 R C 1.492 177.853 176.300 0.102 0.000 1.092 506 R CA 1.024 57.191 56.100 0.111 0.000 0.989 506 R CB -0.313 30.103 30.300 0.193 0.000 0.876 506 R HN 0.357 nan 8.270 nan 0.000 0.457 507 L N 0.041 121.272 121.223 0.013 0.000 2.585 507 L HA 0.046 4.385 4.340 -0.002 0.000 0.226 507 L C 1.906 178.854 176.870 0.129 0.000 1.113 507 L CA -0.129 54.774 54.840 0.105 0.000 0.876 507 L CB 0.263 42.363 42.059 0.069 0.000 1.072 507 L HN -0.051 nan 8.230 nan 0.000 0.468 508 V N 1.165 121.109 119.914 0.049 0.000 2.332 508 V HA -0.185 3.934 4.120 -0.002 0.000 0.248 508 V C -0.173 175.962 176.094 0.069 0.000 1.055 508 V CA 2.086 64.405 62.300 0.031 0.000 1.038 508 V CB -1.152 30.638 31.823 -0.055 0.000 0.651 508 V HN 0.350 nan 8.190 nan 0.000 0.450 509 P HA -0.183 nan 4.420 nan 0.000 0.216 509 P C 1.472 178.891 177.300 0.198 0.000 1.150 509 P CA 1.542 64.729 63.100 0.146 0.000 0.837 509 P CB -0.081 31.704 31.700 0.141 0.000 0.786 510 Y N 0.198 120.548 120.300 0.083 0.000 2.231 510 Y HA -0.038 4.511 4.550 -0.002 0.000 0.294 510 Y C 1.983 177.966 175.900 0.139 0.000 1.120 510 Y CA 1.185 59.328 58.100 0.072 0.000 1.141 510 Y CB -1.047 37.394 38.460 -0.032 0.000 1.022 510 Y HN -0.265 nan 8.280 nan 0.000 0.523 511 L N -0.688 120.496 121.223 -0.065 0.000 2.079 511 L HA -0.248 4.090 4.340 -0.002 0.000 0.210 511 L C 2.262 179.150 176.870 0.031 0.000 1.081 511 L CA 1.784 56.641 54.840 0.027 0.000 0.752 511 L CB -0.919 41.334 42.059 0.324 0.000 0.896 511 L HN 0.314 nan 8.230 nan 0.000 0.433 512 Y N 0.256 120.350 120.300 -0.344 0.000 2.163 512 Y HA -0.234 4.315 4.550 -0.002 0.000 0.288 512 Y C 2.991 178.691 175.900 -0.334 0.000 1.136 512 Y CA 1.437 59.123 58.100 -0.690 0.000 1.147 512 Y CB -0.373 37.693 38.460 -0.656 0.000 0.987 512 Y HN 0.036 nan 8.280 nan 0.000 0.509 513 S N -0.282 115.317 115.700 -0.168 0.000 2.370 513 S HA -0.174 4.295 4.470 -0.002 0.000 0.226 513 S C 1.916 176.386 174.600 -0.218 0.000 1.033 513 S CA 1.579 59.689 58.200 -0.150 0.000 1.011 513 S CB -0.261 63.018 63.200 0.133 0.000 0.852 513 S HN 0.514 nan 8.310 nan 0.000 0.457 514 E N -0.282 119.782 120.200 -0.227 0.000 2.152 514 E HA -0.066 4.283 4.350 -0.002 0.000 0.192 514 E C 1.630 178.226 176.600 -0.007 0.000 0.983 514 E CA 0.785 57.084 56.400 -0.169 0.000 0.818 514 E CB -0.483 28.995 29.700 -0.369 0.000 0.758 514 E HN 0.792 nan 8.360 nan 0.000 0.467 515 Y N 0.576 120.836 120.300 -0.068 0.000 2.220 515 Y HA -0.184 4.365 4.550 -0.002 0.000 0.291 515 Y C 2.223 177.925 175.900 -0.329 0.000 1.129 515 Y CA 1.350 59.396 58.100 -0.090 0.000 1.161 515 Y CB 0.050 38.469 38.460 -0.068 0.000 0.997 515 Y HN -0.084 nan 8.280 nan 0.000 0.522 516 M N 0.517 119.882 119.600 -0.392 0.000 2.067 516 M HA -0.210 4.269 4.480 -0.002 0.000 0.260 516 M C 2.081 177.989 176.300 -0.654 0.000 1.069 516 M CA 1.773 56.627 55.300 -0.744 0.000 1.117 516 M CB -1.130 30.567 32.600 -1.504 0.000 1.334 516 M HN 0.168 nan 8.290 nan 0.000 0.407 517 K N 0.086 120.166 120.400 -0.534 0.000 2.059 517 K HA -0.167 4.152 4.320 -0.002 0.000 0.212 517 K C 2.052 178.520 176.600 -0.220 0.000 1.050 517 K CA 1.936 58.053 56.287 -0.283 0.000 0.927 517 K CB -0.386 32.016 32.500 -0.162 0.000 0.714 517 K HN 0.360 nan 8.250 nan 0.000 0.447 518 A N 1.063 123.744 122.820 -0.231 0.000 1.883 518 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 518 A C 2.347 179.774 177.584 -0.261 0.000 1.186 518 A CA 2.072 53.989 52.037 -0.199 0.000 0.624 518 A CB -0.885 18.015 19.000 -0.167 0.000 0.822 518 A HN 0.378 nan 8.150 nan 0.000 0.444 519 A N -0.462 122.119 122.820 -0.399 0.000 1.898 519 A HA 0.010 4.329 4.320 -0.002 0.000 0.216 519 A C 2.166 179.584 177.584 -0.276 0.000 1.181 519 A CA 1.415 53.225 52.037 -0.378 0.000 0.620 519 A CB -0.566 18.159 19.000 -0.460 0.000 0.819 519 A HN 0.466 nan 8.150 nan 0.000 0.442 520 L N -0.374 120.683 121.223 -0.277 0.000 2.141 520 L HA -0.122 4.217 4.340 -0.002 0.000 0.209 520 L C 1.419 178.220 176.870 -0.116 0.000 1.094 520 L CA 1.028 55.755 54.840 -0.188 0.000 0.763 520 L CB -0.415 41.560 42.059 -0.140 0.000 0.908 520 L HN 0.423 nan 8.230 nan 0.000 0.437 521 N N -0.457 118.174 118.700 -0.115 0.000 2.270 521 N HA -0.022 4.717 4.740 -0.002 0.000 0.198 521 N C -0.530 174.921 175.510 -0.098 0.000 1.117 521 N CA 0.179 53.180 53.050 -0.082 0.000 0.845 521 N CB 0.323 38.778 38.487 -0.054 0.000 0.980 521 N HN 0.116 nan 8.380 nan 0.000 0.486 522 D N 1.264 121.589 120.400 -0.125 0.000 2.689 522 D HA -0.181 4.458 4.640 -0.002 0.000 0.237 522 D C -0.304 175.935 176.300 -0.102 0.000 1.148 522 D CA 1.259 55.183 54.000 -0.128 0.000 0.656 522 D CB -0.912 39.809 40.800 -0.132 0.000 1.050 522 D HN 0.368 nan 8.370 nan 0.000 0.426 523 D N -1.192 119.160 120.400 -0.080 0.000 2.650 523 D HA 0.573 5.212 4.640 -0.002 0.000 0.255 523 D C 0.105 176.424 176.300 0.031 0.000 1.135 523 D CA -0.537 53.457 54.000 -0.010 0.000 1.099 523 D CB 0.898 41.707 40.800 0.016 0.000 1.273 523 D HN -0.066 nan 8.370 nan 0.000 0.628 524 M N 1.504 121.186 119.600 0.138 0.000 2.205 524 M HA 0.206 4.685 4.480 -0.002 0.000 0.344 524 M C -0.155 176.193 176.300 0.079 0.000 1.085 524 M CA -0.671 54.715 55.300 0.145 0.000 1.001 524 M CB 1.962 34.712 32.600 0.249 0.000 1.626 524 M HN 0.502 nan 8.290 nan 0.000 0.442 525 Y N 2.970 123.217 120.300 -0.088 0.000 2.153 525 Y HA 0.105 4.653 4.550 -0.002 0.000 0.289 525 Y C -0.163 175.563 175.900 -0.290 0.000 1.127 525 Y CA 1.500 59.471 58.100 -0.216 0.000 1.131 525 Y CB 0.448 38.762 38.460 -0.243 0.000 0.995 525 Y HN 0.442 nan 8.280 nan 0.000 0.505 526 F N 1.124 121.140 119.950 0.110 0.000 2.425 526 F HA 0.510 5.036 4.527 -0.001 0.000 0.331 526 F C -0.389 175.373 175.800 -0.064 0.000 1.085 526 F CA -0.761 57.232 58.000 -0.011 0.000 1.028 526 F CB 1.642 40.679 39.000 0.062 0.000 1.177 526 F HN -0.284 nan 8.300 nan 0.000 0.487 527 K N 2.939 123.383 120.400 0.073 0.000 2.464 527 K HA 0.476 4.795 4.320 -0.002 0.000 0.253 527 K C -2.795 173.663 176.600 -0.238 0.000 0.933 527 K CA -1.970 54.204 56.287 -0.187 0.000 0.801 527 K CB 2.209 34.599 32.500 -0.183 0.000 1.271 527 K HN 0.174 nan 8.250 nan 0.000 0.430 528 P HA 0.052 nan 4.420 nan 0.000 0.272 528 P C 0.322 177.549 177.300 -0.121 0.000 1.240 528 P CA -0.476 62.454 63.100 -0.284 0.000 0.791 528 P CB 0.529 32.013 31.700 -0.360 0.000 0.978 529 L N 0.896 122.140 121.223 0.035 0.000 2.191 529 L HA -0.037 4.302 4.340 -0.002 0.000 0.212 529 L C 2.337 179.334 176.870 0.211 0.000 1.103 529 L CA 2.117 57.052 54.840 0.158 0.000 0.769 529 L CB -1.446 40.730 42.059 0.195 0.000 0.908 529 L HN 0.561 nan 8.230 nan 0.000 0.438 530 G N -2.467 106.462 108.800 0.215 0.000 2.848 530 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.208 530 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.208 530 G C 1.142 176.263 174.900 0.369 0.000 1.152 530 G CA -0.063 45.220 45.100 0.305 0.000 0.789 530 G HN 0.240 nan 8.290 nan 0.000 0.531 531 F N -0.080 119.795 119.950 -0.124 0.000 2.473 531 F HA 0.194 4.720 4.527 -0.002 0.000 0.294 531 F C 2.262 177.839 175.800 -0.372 0.000 1.103 531 F CA -0.100 57.734 58.000 -0.277 0.000 1.442 531 F CB 0.132 38.867 39.000 -0.442 0.000 1.097 531 F HN 0.029 nan 8.300 nan 0.000 0.547 532 V N -2.601 117.224 119.914 -0.148 0.000 3.048 532 V HA -0.039 4.080 4.120 -0.002 0.000 0.241 532 V C -0.110 175.643 176.094 -0.567 0.000 1.129 532 V CA 0.634 62.671 62.300 -0.438 0.000 1.128 532 V CB -0.307 31.179 31.823 -0.561 0.000 0.849 532 V HN 0.126 nan 8.190 nan 0.000 0.475 533 Y N 1.081 121.399 120.300 0.030 0.000 2.631 533 Y HA 0.366 4.915 4.550 -0.002 0.000 0.361 533 Y C -1.480 174.459 175.900 0.064 0.000 0.941 533 Y CA -2.481 55.646 58.100 0.044 0.000 1.327 533 Y CB -0.038 38.454 38.460 0.053 0.000 1.299 533 Y HN 0.213 nan 8.280 nan 0.000 0.578 534 P HA -0.172 nan 4.420 nan 0.000 0.218 534 P C 0.548 177.916 177.300 0.113 0.000 1.148 534 P CA 1.538 64.708 63.100 0.116 0.000 0.822 534 P CB 0.549 32.285 31.700 0.060 0.000 0.784 535 D N -0.781 119.685 120.400 0.110 0.000 2.325 535 D HA 0.002 4.641 4.640 -0.002 0.000 0.225 535 D C 0.077 176.434 176.300 0.095 0.000 1.096 535 D CA 0.334 54.388 54.000 0.090 0.000 0.844 535 D CB -0.479 40.365 40.800 0.072 0.000 0.925 535 D HN 0.094 nan 8.370 nan 0.000 0.513 536 D N 0.532 121.007 120.400 0.124 0.000 2.427 536 D HA 0.069 4.708 4.640 -0.002 0.000 0.226 536 D C 0.871 177.217 176.300 0.078 0.000 1.076 536 D CA -0.278 53.788 54.000 0.111 0.000 0.849 536 D CB 0.909 41.803 40.800 0.156 0.000 1.052 536 D HN -0.109 nan 8.370 nan 0.000 0.515 537 K N 3.078 123.499 120.400 0.034 0.000 2.211 537 K HA -0.138 4.181 4.320 -0.002 0.000 0.203 537 K C 1.611 178.186 176.600 -0.042 0.000 1.050 537 K CA 0.739 57.030 56.287 0.007 0.000 0.945 537 K CB 0.097 32.594 32.500 -0.004 0.000 0.732 537 K HN 0.401 nan 8.250 nan 0.000 0.451 538 M N 1.501 121.035 119.600 -0.109 0.000 2.064 538 M HA -0.092 4.387 4.480 -0.002 0.000 0.260 538 M C 2.225 178.414 176.300 -0.185 0.000 1.073 538 M CA 1.836 56.973 55.300 -0.272 0.000 1.124 538 M CB -0.470 31.751 32.600 -0.631 0.000 1.326 538 M HN 0.101 nan 8.290 nan 0.000 0.410 539 A N 1.010 123.812 122.820 -0.030 0.000 1.896 539 A HA -0.252 4.067 4.320 -0.002 0.000 0.220 539 A C 2.223 179.874 177.584 0.112 0.000 1.206 539 A CA 2.695 54.814 52.037 0.136 0.000 0.647 539 A CB -1.886 17.249 19.000 0.226 0.000 0.828 539 A HN 0.890 nan 8.150 nan 0.000 0.455 540 I N -3.696 116.942 120.570 0.112 0.000 2.502 540 I HA -0.209 3.960 4.170 -0.002 0.000 0.258 540 I C 1.725 177.896 176.117 0.090 0.000 1.172 540 I CA 1.746 63.128 61.300 0.138 0.000 1.430 540 I CB -0.303 37.783 38.000 0.143 0.000 1.086 540 I HN 0.106 nan 8.210 nan 0.000 0.440 541 R N 1.265 121.780 120.500 0.026 0.000 2.317 541 R HA 0.343 4.682 4.340 -0.002 0.000 0.208 541 R C 0.135 176.432 176.300 -0.004 0.000 0.914 541 R CA -0.036 56.060 56.100 -0.006 0.000 1.060 541 R CB 0.062 30.338 30.300 -0.040 0.000 1.015 541 R HN 0.261 nan 8.270 nan 0.000 0.498 542 V N 2.009 121.936 119.914 0.022 0.000 2.583 542 V HA 0.054 4.173 4.120 -0.002 0.000 0.287 542 V C 1.103 177.217 176.094 0.034 0.000 1.051 542 V CA 0.294 62.613 62.300 0.032 0.000 1.010 542 V CB 1.461 33.325 31.823 0.068 0.000 0.988 542 V HN 0.250 nan 8.190 nan 0.000 0.478 543 E N 1.905 122.121 120.200 0.026 0.000 2.601 543 E HA 0.067 4.415 4.350 -0.002 0.000 0.219 543 E C -0.169 176.423 176.600 -0.014 0.000 0.964 543 E CA 0.206 56.608 56.400 0.004 0.000 1.050 543 E CB 0.644 30.339 29.700 -0.008 0.000 1.068 543 E HN 0.930 nan 8.360 nan 0.000 0.496 544 D N 0.463 120.875 120.400 0.018 0.000 2.571 544 D HA 0.074 4.713 4.640 -0.002 0.000 0.239 544 D C -0.061 176.278 176.300 0.064 0.000 1.267 544 D CA -0.148 53.859 54.000 0.011 0.000 0.823 544 D CB 0.102 40.945 40.800 0.072 0.000 1.056 544 D HN -0.061 nan 8.370 nan 0.000 0.494 545 Q N 0.067 119.894 119.800 0.046 0.000 2.345 545 Q HA 0.643 4.981 4.340 -0.002 0.000 0.275 545 Q C -1.049 174.966 176.000 0.026 0.000 1.063 545 Q CA -0.676 55.160 55.803 0.055 0.000 0.819 545 Q CB 3.136 31.909 28.738 0.058 0.000 1.356 545 Q HN 0.063 nan 8.270 nan 0.000 0.418 546 L N 1.689 122.930 121.223 0.030 0.000 2.370 546 L HA 0.598 4.937 4.340 -0.002 0.000 0.266 546 L C -0.821 176.114 176.870 0.108 0.000 1.002 546 L CA -1.207 53.662 54.840 0.048 0.000 0.818 546 L CB 1.744 43.802 42.059 -0.002 0.000 1.325 546 L HN 0.444 nan 8.230 nan 0.000 0.418 547 M N 3.512 123.172 119.600 0.100 0.000 2.233 547 M HA 0.430 4.909 4.480 -0.002 0.000 0.355 547 M C -0.617 175.720 176.300 0.062 0.000 1.191 547 M CA -0.268 55.075 55.300 0.071 0.000 1.101 547 M CB 1.337 33.945 32.600 0.015 0.000 1.592 547 M HN 0.413 nan 8.290 nan 0.000 0.461 548 L N 2.178 123.379 121.223 -0.037 0.000 2.356 548 L HA 0.685 5.024 4.340 -0.002 0.000 0.277 548 L C 0.716 177.469 176.870 -0.196 0.000 0.996 548 L CA 0.184 54.844 54.840 -0.300 0.000 0.822 548 L CB 1.322 43.141 42.059 -0.401 0.000 1.256 548 L HN 0.945 nan 8.230 nan 0.000 0.413 549 G N 4.173 112.813 108.800 -0.266 0.000 2.614 549 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.303 549 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.303 549 G C 0.339 175.234 174.900 -0.008 0.000 1.270 549 G CA 0.540 45.581 45.100 -0.098 0.000 0.988 549 G HN 0.819 nan 8.290 nan 0.000 0.551 550 N N 1.000 119.746 118.700 0.077 0.000 2.235 550 N HA 0.237 4.976 4.740 -0.002 0.000 0.231 550 N C 0.743 176.317 175.510 0.107 0.000 1.177 550 N CA 0.583 53.671 53.050 0.062 0.000 0.874 550 N CB 1.216 39.739 38.487 0.060 0.000 1.097 550 N HN 0.532 nan 8.380 nan 0.000 0.518 551 E N 0.592 120.886 120.200 0.157 0.000 2.421 551 E HA 0.267 4.616 4.350 -0.002 0.000 0.209 551 E C 0.524 177.181 176.600 0.094 0.000 0.871 551 E CA 0.279 56.764 56.400 0.141 0.000 1.064 551 E CB 1.005 30.798 29.700 0.156 0.000 1.075 551 E HN 0.404 nan 8.360 nan 0.000 0.513 552 I N -3.456 117.177 120.570 0.106 0.000 3.279 552 I HA 0.579 4.748 4.170 -0.002 0.000 0.315 552 I C -1.223 174.958 176.117 0.105 0.000 1.187 552 I CA -1.303 60.057 61.300 0.100 0.000 0.953 552 I CB 2.401 40.434 38.000 0.054 0.000 1.279 552 I HN -0.158 nan 8.210 nan 0.000 0.465 553 M N 3.954 123.642 119.600 0.148 0.000 2.271 553 M HA 0.624 5.103 4.480 -0.002 0.000 0.285 553 M C -1.912 174.508 176.300 0.199 0.000 1.059 553 M CA -0.694 54.701 55.300 0.158 0.000 0.940 553 M CB 2.117 34.804 32.600 0.146 0.000 1.636 553 M HN 0.710 nan 8.290 nan 0.000 0.460 554 I N 2.222 122.827 120.570 0.059 0.000 2.412 554 I HA 0.919 5.088 4.170 -0.002 0.000 0.296 554 I C -0.618 175.572 176.117 0.121 0.000 0.987 554 I CA -0.564 60.711 61.300 -0.042 0.000 1.180 554 I CB 1.963 39.750 38.000 -0.354 0.000 1.340 554 I HN 0.710 nan 8.210 nan 0.000 0.455 555 A N 6.667 129.624 122.820 0.227 0.000 2.815 555 A HA 0.683 5.002 4.320 -0.002 0.000 0.318 555 A C -2.708 175.033 177.584 0.262 0.000 1.186 555 A CA -1.219 50.969 52.037 0.251 0.000 0.754 555 A CB 0.177 19.368 19.000 0.319 0.000 1.151 555 A HN 0.619 nan 8.150 nan 0.000 0.452 556 P HA 0.342 nan 4.420 nan 0.000 0.276 556 P C -0.208 177.287 177.300 0.324 0.000 1.244 556 P CA -0.135 63.136 63.100 0.285 0.000 0.801 556 P CB 1.220 33.083 31.700 0.272 0.000 1.006 557 V N 3.032 123.098 119.914 0.254 0.000 2.461 557 V HA 0.080 4.199 4.120 -0.002 0.000 0.275 557 V C 0.543 176.820 176.094 0.305 0.000 1.047 557 V CA 0.209 62.611 62.300 0.170 0.000 0.955 557 V CB -0.172 31.706 31.823 0.093 0.000 0.988 557 V HN 0.667 nan 8.190 nan 0.000 0.471 558 Y N 1.287 121.739 120.300 0.253 0.000 2.672 558 Y HA 0.582 5.131 4.550 -0.002 0.000 0.252 558 Y C 0.330 176.473 175.900 0.404 0.000 1.132 558 Y CA -0.902 57.428 58.100 0.383 0.000 1.228 558 Y CB -0.021 38.617 38.460 0.296 0.000 1.310 558 Y HN 0.489 nan 8.280 nan 0.000 0.549 559 E N 2.121 122.253 120.200 -0.113 0.000 2.231 559 E HA 0.189 4.537 4.350 -0.002 0.000 0.277 559 E C -0.794 175.431 176.600 -0.625 0.000 0.999 559 E CA -0.872 55.366 56.400 -0.271 0.000 0.827 559 E CB 1.262 30.780 29.700 -0.303 0.000 1.101 559 E HN 0.292 nan 8.360 nan 0.000 0.393 560 Q N 2.481 121.614 119.800 -1.112 0.000 2.330 560 Q HA -0.056 4.283 4.340 -0.002 0.000 0.279 560 Q C -0.221 175.431 176.000 -0.580 0.000 1.024 560 Q CA 0.320 55.294 55.803 -1.382 0.000 0.900 560 Q CB 0.267 28.242 28.738 -1.271 0.000 1.221 560 Q HN 0.520 nan 8.270 nan 0.000 0.396 561 N N -0.058 118.409 118.700 -0.389 0.000 2.863 561 N HA -0.219 4.520 4.740 -0.002 0.000 0.245 561 N C -0.995 174.437 175.510 -0.131 0.000 1.001 561 N CA 1.034 53.977 53.050 -0.177 0.000 0.901 561 N CB -1.279 37.122 38.487 -0.145 0.000 1.124 561 N HN 0.631 nan 8.380 nan 0.000 0.582 562 A N 0.466 123.191 122.820 -0.158 0.000 2.462 562 A HA 0.398 4.717 4.320 -0.002 0.000 0.243 562 A C 1.050 178.612 177.584 -0.037 0.000 1.076 562 A CA 0.241 52.221 52.037 -0.095 0.000 0.773 562 A CB 0.322 19.245 19.000 -0.128 0.000 1.010 562 A HN 0.300 nan 8.150 nan 0.000 0.493 563 R N 0.700 121.203 120.500 0.004 0.000 2.791 563 R HA 0.445 4.784 4.340 -0.002 0.000 0.357 563 R C 0.280 176.591 176.300 0.018 0.000 1.173 563 R CA 0.700 56.815 56.100 0.026 0.000 1.060 563 R CB 0.584 30.910 30.300 0.044 0.000 1.406 563 R HN 1.385 nan 8.270 nan 0.000 0.580 564 G N 0.828 109.586 108.800 -0.069 0.000 2.375 564 G HA2 -0.070 3.888 3.960 -0.002 0.000 0.663 564 G HA3 -0.070 3.888 3.960 -0.002 0.000 0.663 564 G C -1.363 173.232 174.900 -0.509 0.000 1.391 564 G CA -1.214 43.705 45.100 -0.301 0.000 0.949 564 G HN 0.286 nan 8.290 nan 0.000 0.646 565 R N -1.013 119.088 120.500 -0.665 0.000 2.888 565 R HA 0.792 5.131 4.340 -0.002 0.000 0.264 565 R C -1.048 174.964 176.300 -0.480 0.000 1.045 565 R CA -1.192 54.638 56.100 -0.450 0.000 0.962 565 R CB 1.030 31.219 30.300 -0.186 0.000 1.210 565 R HN 0.468 nan 8.270 nan 0.000 0.479 566 Y N 0.426 120.743 120.300 0.027 0.000 2.346 566 Y HA 0.378 4.927 4.550 -0.002 0.000 0.330 566 Y C 0.587 176.514 175.900 0.045 0.000 1.178 566 Y CA -0.279 57.875 58.100 0.090 0.000 1.331 566 Y CB 1.467 40.005 38.460 0.132 0.000 1.253 566 Y HN 0.472 nan 8.280 nan 0.000 0.529 567 V N 0.911 120.945 119.914 0.200 0.000 2.925 567 V HA 0.562 4.681 4.120 -0.002 0.000 0.311 567 V C -1.848 174.311 176.094 0.109 0.000 1.104 567 V CA -1.276 61.082 62.300 0.097 0.000 0.954 567 V CB 1.919 33.705 31.823 -0.061 0.000 1.022 567 V HN 0.617 nan 8.190 nan 0.000 0.427 568 Y N 4.661 124.919 120.300 -0.070 0.000 2.335 568 Y HA 0.800 5.349 4.550 -0.002 0.000 0.338 568 Y C -0.811 174.982 175.900 -0.179 0.000 0.977 568 Y CA -1.184 56.850 58.100 -0.110 0.000 1.114 568 Y CB 1.637 40.039 38.460 -0.097 0.000 1.182 568 Y HN 0.793 nan 8.280 nan 0.000 0.463 569 L N 8.894 129.639 121.223 -0.797 0.000 2.287 569 L HA 0.471 4.810 4.340 -0.002 0.000 0.287 569 L C -2.041 174.194 176.870 -1.058 0.000 1.022 569 L CA -1.927 52.452 54.840 -0.768 0.000 0.814 569 L CB 1.718 43.508 42.059 -0.449 0.000 1.217 569 L HN 0.511 nan 8.230 nan 0.000 0.420 570 P HA 0.018 nan 4.420 nan 0.000 0.255 570 P C -0.482 176.471 177.300 -0.579 0.000 1.248 570 P CA 0.473 63.081 63.100 -0.820 0.000 0.807 570 P CB 0.307 31.430 31.700 -0.961 0.000 1.150 571 E N -1.696 118.222 120.200 -0.470 0.000 2.390 571 E HA 0.255 4.604 4.350 -0.002 0.000 0.280 571 E C -1.017 175.499 176.600 -0.140 0.000 0.992 571 E CA -1.122 55.155 56.400 -0.205 0.000 0.790 571 E CB 0.793 30.458 29.700 -0.057 0.000 1.248 571 E HN -0.169 nan 8.360 nan 0.000 0.447 572 E N 1.917 122.077 120.200 -0.066 0.000 2.760 572 E HA -0.066 4.283 4.350 -0.002 0.000 0.268 572 E C -0.909 175.721 176.600 0.049 0.000 0.935 572 E CA 0.972 57.373 56.400 0.003 0.000 0.960 572 E CB 0.462 30.178 29.700 0.027 0.000 0.931 572 E HN 0.406 nan 8.360 nan 0.000 0.483 573 M N 3.173 122.852 119.600 0.131 0.000 2.575 573 M HA 0.337 4.816 4.480 -0.002 0.000 0.284 573 M C -0.901 175.591 176.300 0.320 0.000 1.253 573 M CA -0.806 54.650 55.300 0.260 0.000 0.861 573 M CB 2.410 35.129 32.600 0.198 0.000 1.733 573 M HN 0.224 nan 8.290 nan 0.000 0.462 574 K N 1.277 121.878 120.400 0.334 0.000 2.240 574 K HA 0.393 4.712 4.320 -0.002 0.000 0.271 574 K C -1.475 175.249 176.600 0.207 0.000 1.018 574 K CA -0.391 55.983 56.287 0.145 0.000 0.874 574 K CB 1.131 33.567 32.500 -0.106 0.000 1.098 574 K HN 0.424 nan 8.250 nan 0.000 0.458 575 F N 6.259 126.201 119.950 -0.014 0.000 2.375 575 F HA 0.265 4.791 4.527 -0.002 0.000 0.362 575 F C -0.646 175.013 175.800 -0.235 0.000 1.129 575 F CA -1.217 56.687 58.000 -0.159 0.000 1.154 575 F CB 0.126 39.071 39.000 -0.091 0.000 1.205 575 F HN 0.277 nan 8.300 nan 0.000 0.513 576 I N 6.164 126.394 120.570 -0.566 0.000 2.385 576 I HA 0.323 4.492 4.170 -0.002 0.000 0.294 576 I C -0.254 175.415 176.117 -0.746 0.000 0.988 576 I CA -1.080 59.876 61.300 -0.573 0.000 1.265 576 I CB 1.385 39.181 38.000 -0.339 0.000 1.388 576 I HN 0.427 nan 8.210 nan 0.000 0.480 577 K N 5.889 125.910 120.400 -0.631 0.000 2.502 577 K HA 0.389 4.708 4.320 -0.002 0.000 0.254 577 K C -1.159 175.264 176.600 -0.295 0.000 0.947 577 K CA -0.578 55.449 56.287 -0.434 0.000 0.834 577 K CB 1.482 33.712 32.500 -0.450 0.000 1.112 577 K HN 0.209 nan 8.250 nan 0.000 0.427 578 F N 4.073 123.932 119.950 -0.151 0.000 2.506 578 F HA 0.071 4.597 4.527 -0.002 0.000 0.369 578 F C 0.838 176.586 175.800 -0.087 0.000 1.114 578 F CA 0.238 58.180 58.000 -0.096 0.000 1.121 578 F CB 0.298 39.263 39.000 -0.058 0.000 1.104 578 F HN 0.232 nan 8.300 nan 0.000 0.564 579 M N 6.080 125.690 119.600 0.017 0.000 2.291 579 M HA 0.209 4.688 4.480 -0.002 0.000 0.324 579 M C -1.316 175.001 176.300 0.029 0.000 1.148 579 M CA -2.182 53.114 55.300 -0.007 0.000 1.104 579 M CB 0.801 33.365 32.600 -0.058 0.000 1.483 579 M HN 0.179 nan 8.290 nan 0.000 0.467 580 P HA -0.133 nan 4.420 nan 0.000 0.215 580 P C 0.868 178.177 177.300 0.014 0.000 1.157 580 P CA 1.269 64.378 63.100 0.015 0.000 0.859 580 P CB -0.232 31.468 31.700 0.001 0.000 0.786 581 D N -0.148 120.252 120.400 0.000 0.000 2.280 581 D HA -0.159 4.480 4.640 -0.002 0.000 0.206 581 D C 1.495 177.794 176.300 -0.001 0.000 0.988 581 D CA 2.083 56.080 54.000 -0.004 0.000 0.886 581 D CB -0.829 39.962 40.800 -0.015 0.000 0.914 581 D HN 0.347 nan 8.370 nan 0.000 0.473 582 G N -0.494 108.311 108.800 0.008 0.000 2.336 582 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.194 582 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.194 582 G C 0.390 175.290 174.900 -0.001 0.000 0.999 582 G CA 0.491 45.602 45.100 0.018 0.000 0.669 582 G HN 0.833 nan 8.290 nan 0.000 0.482 583 S N -0.174 115.504 115.700 -0.037 0.000 2.681 583 S HA 0.800 5.269 4.470 -0.002 0.000 0.270 583 S C -0.073 174.432 174.600 -0.159 0.000 1.209 583 S CA -0.499 57.650 58.200 -0.085 0.000 0.988 583 S CB 1.746 64.896 63.200 -0.083 0.000 1.006 583 S HN 0.661 nan 8.310 nan 0.000 0.558 584 I N 1.874 122.308 120.570 -0.227 0.000 2.439 584 I HA 0.289 4.458 4.170 -0.002 0.000 0.283 584 I C 0.191 176.135 176.117 -0.289 0.000 1.023 584 I CA -0.419 60.663 61.300 -0.363 0.000 1.100 584 I CB 1.984 39.687 38.000 -0.495 0.000 1.238 584 I HN 0.821 nan 8.210 nan 0.000 0.445 585 S N 5.681 121.205 115.700 -0.293 0.000 2.580 585 S HA 0.471 4.940 4.470 -0.002 0.000 0.274 585 S C -0.350 174.068 174.600 -0.303 0.000 1.329 585 S CA -0.396 57.650 58.200 -0.257 0.000 1.036 585 S CB 1.008 64.058 63.200 -0.251 0.000 0.919 585 S HN 0.607 nan 8.310 nan 0.000 0.515 586 E N 1.040 121.104 120.200 -0.228 0.000 2.317 586 E HA 0.498 4.847 4.350 -0.002 0.000 0.270 586 E C -1.144 175.378 176.600 -0.130 0.000 0.885 586 E CA -0.742 55.535 56.400 -0.206 0.000 0.760 586 E CB 2.068 31.657 29.700 -0.184 0.000 1.227 586 E HN 0.767 nan 8.360 nan 0.000 0.434 587 E N 1.826 121.986 120.200 -0.066 0.000 2.347 587 E HA 0.201 4.550 4.350 -0.002 0.000 0.285 587 E C -1.515 175.117 176.600 0.053 0.000 0.925 587 E CA -0.499 55.909 56.400 0.014 0.000 0.779 587 E CB 2.192 31.948 29.700 0.092 0.000 1.233 587 E HN 0.261 nan 8.360 nan 0.000 0.414 588 V N 4.948 124.871 119.914 0.015 0.000 2.432 588 V HA 0.348 4.467 4.120 -0.002 0.000 0.271 588 V C 0.185 176.296 176.094 0.029 0.000 1.046 588 V CA -0.295 62.025 62.300 0.033 0.000 0.945 588 V CB 0.575 32.410 31.823 0.021 0.000 0.992 588 V HN 0.506 nan 8.190 nan 0.000 0.471 589 L N 4.610 125.848 121.223 0.025 0.000 2.341 589 L HA 0.497 4.836 4.340 -0.002 0.000 0.278 589 L C 0.455 177.320 176.870 -0.008 0.000 1.005 589 L CA -0.409 54.362 54.840 -0.114 0.000 0.818 589 L CB 1.791 43.638 42.059 -0.353 0.000 1.259 589 L HN 0.643 nan 8.230 nan 0.000 0.418 590 E N 2.296 122.535 120.200 0.066 0.000 2.408 590 E HA 0.042 4.391 4.350 -0.002 0.000 0.259 590 E C -0.332 176.355 176.600 0.145 0.000 1.110 590 E CA -0.482 55.987 56.400 0.115 0.000 0.929 590 E CB 0.734 30.506 29.700 0.121 0.000 0.971 590 E HN 0.325 nan 8.360 nan 0.000 0.438 591 K N 0.923 121.330 120.400 0.012 0.000 2.511 591 K HA 0.136 4.455 4.320 -0.002 0.000 0.280 591 K C 0.180 176.699 176.600 -0.136 0.000 1.008 591 K CA 0.883 57.101 56.287 -0.115 0.000 1.050 591 K CB -0.010 32.413 32.500 -0.128 0.000 0.889 591 K HN 0.694 nan 8.250 nan 0.000 0.484 592 G N 1.399 109.993 108.800 -0.343 0.000 2.280 592 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.277 592 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.277 592 G C -1.294 173.413 174.900 -0.320 0.000 1.288 592 G CA -0.509 44.415 45.100 -0.293 0.000 1.075 592 G HN 0.519 nan 8.290 nan 0.000 0.480 593 V N 2.705 122.503 119.914 -0.193 0.000 2.455 593 V HA 0.553 4.672 4.120 -0.002 0.000 0.273 593 V C 0.058 175.906 176.094 -0.410 0.000 1.045 593 V CA -0.021 62.199 62.300 -0.134 0.000 0.976 593 V CB 0.663 32.471 31.823 -0.025 0.000 0.993 593 V HN 0.709 nan 8.190 nan 0.000 0.475 594 H N 3.299 122.425 119.070 0.093 0.000 2.928 594 H HA 0.395 4.950 4.556 -0.002 0.000 0.371 594 H C -1.453 173.984 175.328 0.182 0.000 1.186 594 H CA -0.588 55.513 56.048 0.089 0.000 1.134 594 H CB 2.353 32.099 29.762 -0.027 0.000 1.824 594 H HN 0.604 nan 8.280 nan 0.000 0.554 595 Y N 1.802 122.206 120.300 0.174 0.000 2.352 595 Y HA 0.411 4.960 4.550 -0.002 0.000 0.339 595 Y C -0.687 175.199 175.900 -0.023 0.000 0.992 595 Y CA -0.734 57.382 58.100 0.027 0.000 1.100 595 Y CB 1.081 39.519 38.460 -0.036 0.000 1.192 595 Y HN 0.371 nan 8.280 nan 0.000 0.458 596 V N 2.356 121.906 119.914 -0.606 0.000 2.531 596 V HA 0.447 4.566 4.120 -0.002 0.000 0.301 596 V C -0.928 174.922 176.094 -0.407 0.000 1.034 596 V CA -1.008 61.045 62.300 -0.412 0.000 0.865 596 V CB 1.701 33.187 31.823 -0.561 0.000 0.995 596 V HN 0.716 nan 8.190 nan 0.000 0.424 597 D N 4.041 124.390 120.400 -0.084 0.000 2.359 597 D HA 0.350 4.989 4.640 -0.002 0.000 0.250 597 D C -0.253 176.080 176.300 0.055 0.000 1.264 597 D CA 0.390 54.390 54.000 -0.000 0.000 0.911 597 D CB 1.736 42.595 40.800 0.098 0.000 1.056 597 D HN 0.495 nan 8.370 nan 0.000 0.499 598 V N 1.867 121.786 119.914 0.009 0.000 2.459 598 V HA 0.581 4.700 4.120 -0.002 0.000 0.295 598 V C 0.362 176.474 176.094 0.030 0.000 1.029 598 V CA -0.894 61.437 62.300 0.052 0.000 0.874 598 V CB 1.687 33.558 31.823 0.079 0.000 0.985 598 V HN 0.565 nan 8.190 nan 0.000 0.438 599 A N 3.737 126.573 122.820 0.026 0.000 2.312 599 A HA 0.664 4.983 4.320 -0.002 0.000 0.328 599 A C 1.056 178.647 177.584 0.013 0.000 1.158 599 A CA -0.590 51.456 52.037 0.016 0.000 0.821 599 A CB 0.766 19.770 19.000 0.006 0.000 1.170 599 A HN 0.895 nan 8.150 nan 0.000 0.490 600 L N 0.765 121.993 121.223 0.009 0.000 2.149 600 L HA -0.338 4.001 4.340 -0.002 0.000 0.223 600 L C 2.089 178.932 176.870 -0.046 0.000 1.089 600 L CA 2.414 57.250 54.840 -0.006 0.000 0.800 600 L CB -0.281 41.761 42.059 -0.028 0.000 0.897 600 L HN 1.031 nan 8.230 nan 0.000 0.443 601 N N -1.380 117.289 118.700 -0.051 0.000 2.336 601 N HA -0.029 4.710 4.740 -0.002 0.000 0.189 601 N C 0.033 175.527 175.510 -0.027 0.000 1.113 601 N CA 0.130 53.140 53.050 -0.066 0.000 0.858 601 N CB -0.028 38.419 38.487 -0.067 0.000 0.970 601 N HN 0.345 nan 8.380 nan 0.000 0.471 602 E N 0.285 120.482 120.200 -0.005 0.000 2.174 602 E HA 0.347 4.696 4.350 -0.002 0.000 0.282 602 E C -0.970 175.656 176.600 0.044 0.000 0.992 602 E CA -0.757 55.652 56.400 0.015 0.000 0.803 602 E CB 2.264 31.963 29.700 -0.002 0.000 1.090 602 E HN -0.104 nan 8.360 nan 0.000 0.396 603 V N 6.123 126.088 119.914 0.085 0.000 2.350 603 V HA 0.312 4.430 4.120 -0.002 0.000 0.276 603 V C -2.058 174.150 176.094 0.189 0.000 1.028 603 V CA -1.640 60.733 62.300 0.121 0.000 0.860 603 V CB 1.072 32.915 31.823 0.032 0.000 0.990 603 V HN 0.599 nan 8.190 nan 0.000 0.453 604 P HA 0.762 nan 4.420 nan 0.000 0.290 604 P C -1.343 176.048 177.300 0.152 0.000 1.283 604 P CA -0.636 62.521 63.100 0.094 0.000 0.869 604 P CB 2.385 34.176 31.700 0.151 0.000 1.100 605 L N -1.658 119.518 121.223 -0.080 0.000 2.892 605 L HA 0.701 5.040 4.340 -0.002 0.000 0.269 605 L C -1.702 174.955 176.870 -0.356 0.000 1.058 605 L CA -0.851 53.924 54.840 -0.108 0.000 0.923 605 L CB 0.932 43.032 42.059 0.068 0.000 1.518 605 L HN 0.075 nan 8.230 nan 0.000 0.402 606 F N 1.609 121.635 119.950 0.126 0.000 2.539 606 F HA 0.702 5.228 4.527 -0.002 0.000 0.318 606 F C -0.388 175.460 175.800 0.081 0.000 1.135 606 F CA -0.720 57.361 58.000 0.136 0.000 0.915 606 F CB 1.986 41.056 39.000 0.117 0.000 1.176 606 F HN 0.269 nan 8.300 nan 0.000 0.440 607 I N 3.600 124.311 120.570 0.235 0.000 2.365 607 I HA 0.390 4.559 4.170 -0.002 0.000 0.291 607 I C 0.400 176.682 176.117 0.275 0.000 1.004 607 I CA -0.740 60.671 61.300 0.186 0.000 1.311 607 I CB 0.964 39.037 38.000 0.121 0.000 1.401 607 I HN 0.605 nan 8.210 nan 0.000 0.491 608 R N 2.846 123.464 120.500 0.198 0.000 2.679 608 R HA 0.161 4.500 4.340 -0.002 0.000 0.269 608 R C 0.413 176.717 176.300 0.005 0.000 1.076 608 R CA -0.486 55.695 56.100 0.135 0.000 1.160 608 R CB 0.381 30.744 30.300 0.104 0.000 1.054 608 R HN 0.664 nan 8.270 nan 0.000 0.507 609 S N 0.243 115.803 115.700 -0.233 0.000 2.525 609 S HA 0.204 4.673 4.470 -0.002 0.000 0.285 609 S C 1.160 175.429 174.600 -0.551 0.000 1.283 609 S CA 0.764 58.470 58.200 -0.824 0.000 1.072 609 S CB -0.024 62.881 63.200 -0.491 0.000 0.867 609 S HN 0.854 nan 8.310 nan 0.000 0.492 610 G N 3.641 112.023 108.800 -0.697 0.000 2.136 610 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.242 610 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.242 610 G C -0.061 174.844 174.900 0.008 0.000 0.989 610 G CA 0.287 45.279 45.100 -0.180 0.000 0.682 610 G HN 0.701 nan 8.290 nan 0.000 0.522 611 K N -0.598 119.855 120.400 0.090 0.000 2.352 611 K HA 0.853 5.172 4.320 -0.002 0.000 0.240 611 K C 0.147 176.846 176.600 0.165 0.000 1.017 611 K CA -0.045 56.324 56.287 0.138 0.000 0.851 611 K CB 1.950 34.518 32.500 0.115 0.000 1.261 611 K HN 0.891 nan 8.250 nan 0.000 0.451 612 C N -0.890 118.472 119.300 0.104 0.000 2.985 612 C HA 0.744 5.203 4.460 -0.002 0.000 0.332 612 C C -0.237 174.648 174.990 -0.176 0.000 1.164 612 C CA -1.221 57.801 59.018 0.006 0.000 1.347 612 C CB -0.526 27.236 27.740 0.036 0.000 1.764 612 C HN 0.840 nan 8.230 nan 0.000 0.489 613 I N -0.429 119.947 120.570 -0.323 0.000 2.822 613 I HA 0.908 5.077 4.170 -0.002 0.000 0.312 613 I C -2.845 173.046 176.117 -0.376 0.000 1.011 613 I CA -2.524 58.397 61.300 -0.632 0.000 1.105 613 I CB 1.227 38.679 38.000 -0.912 0.000 1.291 613 I HN 0.373 nan 8.210 nan 0.000 0.474 614 P HA 0.413 nan 4.420 nan 0.000 0.290 614 P C -1.135 176.151 177.300 -0.023 0.000 1.276 614 P CA -0.482 62.550 63.100 -0.113 0.000 0.808 614 P CB 1.601 33.281 31.700 -0.033 0.000 0.966 615 V N 2.436 122.363 119.914 0.022 0.000 2.524 615 V HA 0.594 4.713 4.120 -0.002 0.000 0.297 615 V C 0.239 176.390 176.094 0.095 0.000 1.035 615 V CA -0.760 61.597 62.300 0.094 0.000 0.867 615 V CB 1.425 33.303 31.823 0.092 0.000 1.004 615 V HN 0.686 nan 8.190 nan 0.000 0.426 616 A N 3.873 126.765 122.820 0.120 0.000 2.272 616 A HA 0.727 5.046 4.320 -0.002 0.000 0.275 616 A C 0.140 177.787 177.584 0.105 0.000 1.096 616 A CA -0.416 51.681 52.037 0.101 0.000 0.822 616 A CB 0.370 19.432 19.000 0.105 0.000 1.088 616 A HN 0.696 nan 8.150 nan 0.000 0.495 617 E N 0.637 120.884 120.200 0.078 0.000 2.344 617 E HA 0.377 4.726 4.350 -0.002 0.000 0.270 617 E C 0.431 177.079 176.600 0.080 0.000 1.021 617 E CA 0.314 56.756 56.400 0.070 0.000 0.887 617 E CB 1.000 30.726 29.700 0.043 0.000 0.997 617 E HN 0.720 nan 8.360 nan 0.000 0.429 618 A N 2.667 125.538 122.820 0.085 0.000 2.573 618 A HA 0.320 4.638 4.320 -0.002 0.000 0.250 618 A C 0.216 177.823 177.584 0.038 0.000 1.049 618 A CA 0.866 52.950 52.037 0.078 0.000 0.767 618 A CB -0.100 18.941 19.000 0.067 0.000 0.965 618 A HN 0.559 nan 8.150 nan 0.000 0.514 619 A N 2.064 124.897 122.820 0.022 0.000 2.387 619 A HA 0.712 5.031 4.320 -0.002 0.000 0.303 619 A C 0.388 177.837 177.584 -0.224 0.000 1.145 619 A CA -0.493 51.516 52.037 -0.048 0.000 0.801 619 A CB 0.894 19.893 19.000 -0.001 0.000 1.342 619 A HN 0.787 nan 8.150 nan 0.000 0.440 620 E N -1.028 119.052 120.200 -0.200 0.000 2.474 620 E HA 0.205 4.554 4.350 -0.002 0.000 0.195 620 E C -0.295 176.098 176.600 -0.344 0.000 1.039 620 E CA 0.541 56.787 56.400 -0.256 0.000 0.881 620 E CB 0.113 29.763 29.700 -0.083 0.000 0.970 620 E HN 0.746 nan 8.360 nan 0.000 0.486 621 C N -4.467 114.649 119.300 -0.307 0.000 3.253 621 C HA 0.239 4.698 4.460 -0.002 0.000 0.342 621 C C 1.515 176.548 174.990 0.071 0.000 1.306 621 C CA -1.038 57.900 59.018 -0.133 0.000 1.207 621 C CB 0.439 28.139 27.740 -0.066 0.000 1.479 621 C HN -0.064 nan 8.230 nan 0.000 0.469 622 V N 1.434 121.490 119.914 0.237 0.000 2.407 622 V HA -0.207 3.912 4.120 -0.002 0.000 0.248 622 V C 2.739 178.883 176.094 0.085 0.000 1.055 622 V CA 2.715 65.143 62.300 0.214 0.000 1.049 622 V CB -0.748 31.185 31.823 0.183 0.000 0.662 622 V HN 1.070 nan 8.190 nan 0.000 0.455 623 K N 0.727 121.152 120.400 0.042 0.000 2.020 623 K HA -0.228 4.091 4.320 -0.002 0.000 0.212 623 K C 1.426 178.031 176.600 0.008 0.000 1.050 623 K CA 2.237 58.528 56.287 0.006 0.000 0.929 623 K CB -0.344 32.143 32.500 -0.021 0.000 0.714 623 K HN 0.408 nan 8.250 nan 0.000 0.443 624 D N 0.616 121.019 120.400 0.005 0.000 2.338 624 D HA 0.041 4.680 4.640 -0.002 0.000 0.239 624 D C -0.066 176.247 176.300 0.021 0.000 1.095 624 D CA 0.383 54.384 54.000 0.002 0.000 0.888 624 D CB -0.194 40.596 40.800 -0.016 0.000 0.899 624 D HN 0.319 nan 8.370 nan 0.000 0.525 625 I N 1.058 121.657 120.570 0.048 0.000 2.471 625 I HA 0.015 4.184 4.170 -0.002 0.000 0.286 625 I C 0.502 176.649 176.117 0.049 0.000 1.079 625 I CA -0.425 60.916 61.300 0.069 0.000 1.398 625 I CB 0.569 38.635 38.000 0.109 0.000 1.403 625 I HN -0.284 nan 8.210 nan 0.000 0.530 626 D N 5.093 125.520 120.400 0.046 0.000 2.380 626 D HA 0.094 4.733 4.640 -0.002 0.000 0.230 626 D C 0.849 177.178 176.300 0.047 0.000 1.154 626 D CA -0.375 53.648 54.000 0.038 0.000 0.859 626 D CB 0.823 41.641 40.800 0.030 0.000 1.045 626 D HN 0.627 nan 8.370 nan 0.000 0.495 627 T N 0.509 115.091 114.554 0.047 0.000 3.251 627 T HA 0.203 4.552 4.350 -0.002 0.000 0.259 627 T C 0.837 175.567 174.700 0.050 0.000 0.998 627 T CA -0.332 61.802 62.100 0.057 0.000 0.905 627 T CB 0.213 69.120 68.868 0.064 0.000 1.067 627 T HN 0.259 nan 8.240 nan 0.000 0.569 628 E N 1.914 122.138 120.200 0.040 0.000 2.045 628 E HA 0.112 4.461 4.350 -0.002 0.000 0.195 628 E C 0.558 177.179 176.600 0.036 0.000 0.953 628 E CA 0.096 56.516 56.400 0.034 0.000 0.859 628 E CB -0.020 29.695 29.700 0.025 0.000 0.854 628 E HN 0.367 nan 8.360 nan 0.000 0.471 629 N N 1.770 120.488 118.700 0.031 0.000 3.124 629 N HA 0.144 4.883 4.740 -0.002 0.000 0.284 629 N C -0.522 175.007 175.510 0.031 0.000 1.209 629 N CA 0.162 53.229 53.050 0.028 0.000 1.149 629 N CB 0.105 38.604 38.487 0.020 0.000 1.434 629 N HN 0.152 nan 8.380 nan 0.000 0.529 630 M N 0.918 120.541 119.600 0.038 0.000 2.274 630 M HA 0.118 4.597 4.480 -0.002 0.000 0.344 630 M C 0.805 177.120 176.300 0.024 0.000 1.161 630 M CA -0.540 54.783 55.300 0.039 0.000 1.126 630 M CB 1.366 33.997 32.600 0.053 0.000 1.522 630 M HN 0.217 nan 8.290 nan 0.000 0.461 631 Q N 3.095 122.903 119.800 0.014 0.000 2.288 631 Q HA 0.389 4.728 4.340 -0.002 0.000 0.254 631 Q C -1.563 174.426 176.000 -0.019 0.000 0.932 631 Q CA -0.147 55.652 55.803 -0.006 0.000 0.902 631 Q CB 0.871 29.598 28.738 -0.020 0.000 1.203 631 Q HN 0.712 nan 8.270 nan 0.000 0.415 632 L N 4.279 125.488 121.223 -0.024 0.000 2.272 632 L HA 0.292 4.631 4.340 -0.002 0.000 0.284 632 L C -0.386 176.448 176.870 -0.060 0.000 1.045 632 L CA -0.715 54.104 54.840 -0.035 0.000 0.842 632 L CB 0.802 42.859 42.059 -0.003 0.000 1.224 632 L HN 0.627 nan 8.230 nan 0.000 0.430 633 I N 2.685 123.199 120.570 -0.092 0.000 2.519 633 I HA 0.618 4.787 4.170 -0.002 0.000 0.287 633 I C 0.960 177.018 176.117 -0.099 0.000 1.047 633 I CA 0.202 61.431 61.300 -0.118 0.000 1.381 633 I CB 0.769 38.676 38.000 -0.154 0.000 1.417 633 I HN 0.752 nan 8.210 nan 0.000 0.540 634 G N 5.736 114.473 108.800 -0.105 0.000 2.240 634 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.199 634 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.199 634 G C -1.626 173.206 174.900 -0.113 0.000 1.342 634 G CA -0.736 44.334 45.100 -0.051 0.000 1.145 634 G HN 0.320 nan 8.290 nan 0.000 0.477 635 Y N 0.544 120.841 120.300 -0.004 0.000 2.387 635 Y HA 0.600 5.149 4.550 -0.002 0.000 0.336 635 Y C 1.192 177.098 175.900 0.009 0.000 1.067 635 Y CA -0.174 57.930 58.100 0.007 0.000 1.114 635 Y CB 2.091 40.562 38.460 0.018 0.000 1.208 635 Y HN 0.556 nan 8.280 nan 0.000 0.458 636 E N 1.143 121.432 120.200 0.149 0.000 2.516 636 E HA 0.021 4.370 4.350 -0.002 0.000 0.199 636 E C 1.393 178.039 176.600 0.077 0.000 1.069 636 E CA 0.948 57.391 56.400 0.072 0.000 0.876 636 E CB -0.076 29.648 29.700 0.039 0.000 0.843 636 E HN 0.920 nan 8.360 nan 0.000 0.530 637 G N -0.792 108.068 108.800 0.101 0.000 2.828 637 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.201 637 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.201 637 G C 0.438 175.383 174.900 0.075 0.000 1.102 637 G CA 0.270 45.414 45.100 0.075 0.000 0.815 637 G HN 0.318 nan 8.290 nan 0.000 0.590 638 S N 0.674 116.430 115.700 0.094 0.000 2.516 638 S HA 0.290 4.759 4.470 -0.002 0.000 0.285 638 S C 0.105 174.765 174.600 0.099 0.000 1.312 638 S CA 0.610 58.868 58.200 0.096 0.000 1.026 638 S CB 0.464 63.737 63.200 0.123 0.000 0.801 638 S HN 0.889 nan 8.310 nan 0.000 0.504 639 S N 0.901 116.667 115.700 0.109 0.000 2.549 639 S HA 0.618 5.087 4.470 -0.002 0.000 0.280 639 S C -1.325 173.380 174.600 0.175 0.000 1.109 639 S CA -0.855 57.419 58.200 0.124 0.000 0.905 639 S CB 1.178 64.427 63.200 0.081 0.000 1.081 639 S HN 0.893 nan 8.310 nan 0.000 0.477 640 Y N 0.875 121.213 120.300 0.063 0.000 2.425 640 Y HA 0.559 5.108 4.550 -0.002 0.000 0.344 640 Y C -0.725 175.227 175.900 0.088 0.000 0.969 640 Y CA -0.431 57.718 58.100 0.081 0.000 1.052 640 Y CB 1.954 40.466 38.460 0.088 0.000 1.215 640 Y HN 0.701 nan 8.280 nan 0.000 0.451 641 T N 7.961 122.055 114.554 -0.767 0.000 2.811 641 T HA 0.253 4.602 4.350 -0.002 0.000 0.309 641 T C -0.829 173.527 174.700 -0.575 0.000 1.005 641 T CA -0.302 61.516 62.100 -0.470 0.000 0.955 641 T CB -0.094 68.647 68.868 -0.213 0.000 0.970 641 T HN 0.546 nan 8.240 nan 0.000 0.496 642 L N 5.636 126.791 121.223 -0.113 0.000 2.268 642 L HA 0.425 4.764 4.340 -0.002 0.000 0.289 642 L C -0.428 176.436 176.870 -0.011 0.000 1.064 642 L CA -0.775 54.154 54.840 0.148 0.000 0.824 642 L CB -0.033 42.204 42.059 0.297 0.000 1.202 642 L HN 0.618 nan 8.230 nan 0.000 0.433 643 Y N 5.298 125.468 120.300 -0.217 0.000 2.442 643 Y HA 0.373 4.922 4.550 -0.002 0.000 0.330 643 Y C -0.141 175.643 175.900 -0.194 0.000 1.129 643 Y CA 0.027 57.895 58.100 -0.385 0.000 1.365 643 Y CB 0.548 38.685 38.460 -0.538 0.000 1.233 643 Y HN 0.732 nan 8.280 nan 0.000 0.529 644 E N 4.177 124.158 120.200 -0.365 0.000 2.349 644 E HA 0.275 4.624 4.350 -0.002 0.000 0.290 644 E C -2.056 174.496 176.600 -0.080 0.000 0.901 644 E CA -0.996 55.404 56.400 0.001 0.000 0.800 644 E CB 1.246 30.980 29.700 0.056 0.000 1.303 644 E HN 0.555 nan 8.360 nan 0.000 0.397 645 D N 1.572 122.072 120.400 0.166 0.000 2.621 645 D HA 0.134 4.772 4.640 -0.002 0.000 0.255 645 D C 0.688 177.045 176.300 0.096 0.000 1.122 645 D CA -0.572 53.494 54.000 0.109 0.000 1.096 645 D CB 0.415 41.339 40.800 0.207 0.000 1.282 645 D HN 0.421 nan 8.370 nan 0.000 0.619 646 D N -0.967 119.466 120.400 0.056 0.000 2.265 646 D HA -0.065 4.574 4.640 -0.002 0.000 0.208 646 D C 1.515 177.798 176.300 -0.028 0.000 0.977 646 D CA 1.430 55.434 54.000 0.007 0.000 0.871 646 D CB -0.638 40.164 40.800 0.004 0.000 0.925 646 D HN 0.882 nan 8.370 nan 0.000 0.485 647 G N 0.507 109.325 108.800 0.029 0.000 2.148 647 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.254 647 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.254 647 G C 0.867 175.713 174.900 -0.091 0.000 0.981 647 G CA 0.541 45.639 45.100 -0.002 0.000 0.670 647 G HN 0.471 nan 8.290 nan 0.000 0.528 648 I N -1.515 118.947 120.570 -0.181 0.000 4.607 648 I HA 0.254 4.423 4.170 -0.002 0.000 0.324 648 I C 0.907 176.826 176.117 -0.331 0.000 1.279 648 I CA 0.347 61.449 61.300 -0.329 0.000 1.286 648 I CB -0.439 37.233 38.000 -0.545 0.000 1.265 648 I HN 0.246 nan 8.210 nan 0.000 0.446 649 H N 1.905 120.952 119.070 -0.037 0.000 2.651 649 H HA 0.376 4.931 4.556 -0.002 0.000 0.353 649 H C -0.006 175.231 175.328 -0.152 0.000 1.178 649 H CA -0.735 55.264 56.048 -0.083 0.000 1.224 649 H CB 1.638 31.345 29.762 -0.092 0.000 1.702 649 H HN -0.124 nan 8.280 nan 0.000 0.550 650 K N 1.471 121.819 120.400 -0.086 0.000 3.216 650 K HA -0.001 4.318 4.320 -0.002 0.000 0.277 650 K C -0.387 175.685 176.600 -0.881 0.000 1.246 650 K CA 0.200 56.206 56.287 -0.469 0.000 1.227 650 K CB -0.010 32.417 32.500 -0.123 0.000 1.487 650 K HN 0.449 nan 8.250 nan 0.000 0.341 651 D N 0.390 120.261 120.400 -0.882 0.000 2.943 651 D HA 0.063 4.702 4.640 -0.002 0.000 0.347 651 D C -0.043 176.102 176.300 -0.259 0.000 1.305 651 D CA -0.357 53.389 54.000 -0.422 0.000 0.870 651 D CB 0.191 40.903 40.800 -0.147 0.000 1.081 651 D HN 0.218 nan 8.370 nan 0.000 0.492 652 Y N -0.795 119.576 120.300 0.118 0.000 2.503 652 Y HA 0.119 4.668 4.550 -0.002 0.000 0.278 652 Y C 2.068 178.100 175.900 0.219 0.000 1.111 652 Y CA -0.164 58.055 58.100 0.198 0.000 1.270 652 Y CB 0.065 38.618 38.460 0.156 0.000 1.063 652 Y HN 0.095 nan 8.280 nan 0.000 0.548 653 D N 0.610 121.149 120.400 0.233 0.000 2.269 653 D HA -0.072 4.567 4.640 -0.002 0.000 0.208 653 D C 0.483 176.856 176.300 0.121 0.000 0.963 653 D CA 0.448 54.551 54.000 0.170 0.000 0.864 653 D CB 0.215 41.067 40.800 0.087 0.000 0.936 653 D HN 0.103 nan 8.370 nan 0.000 0.505 654 K N 0.666 121.128 120.400 0.104 0.000 2.339 654 K HA -0.105 4.214 4.320 -0.002 0.000 0.260 654 K C 1.407 178.051 176.600 0.074 0.000 0.989 654 K CA 0.233 56.554 56.287 0.056 0.000 0.888 654 K CB 0.243 32.760 32.500 0.030 0.000 0.983 654 K HN 0.213 nan 8.250 nan 0.000 0.515 655 K N -0.238 120.177 120.400 0.025 0.000 2.352 655 K HA 0.059 4.378 4.320 -0.002 0.000 0.194 655 K C 1.178 177.816 176.600 0.064 0.000 1.038 655 K CA 0.319 56.617 56.287 0.019 0.000 1.023 655 K CB 0.187 32.669 32.500 -0.032 0.000 0.840 655 K HN 0.220 nan 8.250 nan 0.000 0.519 656 E N 1.543 121.761 120.200 0.030 0.000 2.150 656 E HA -0.101 4.248 4.350 -0.002 0.000 0.193 656 E C 1.293 177.869 176.600 -0.041 0.000 0.985 656 E CA 1.056 57.456 56.400 0.001 0.000 0.814 656 E CB -0.103 29.590 29.700 -0.012 0.000 0.752 656 E HN 0.371 nan 8.360 nan 0.000 0.466 657 N N -0.248 118.398 118.700 -0.090 0.000 2.058 657 N HA -0.160 4.579 4.740 -0.002 0.000 0.191 657 N C 0.067 175.338 175.510 -0.399 0.000 1.037 657 N CA 0.948 53.758 53.050 -0.400 0.000 0.848 657 N CB -0.622 37.374 38.487 -0.819 0.000 1.021 657 N HN 0.251 nan 8.380 nan 0.000 0.422 658 Y N 0.419 120.576 120.300 -0.239 0.000 2.411 658 Y HA 0.229 4.778 4.550 -0.002 0.000 0.333 658 Y C 1.005 176.857 175.900 -0.080 0.000 1.186 658 Y CA -0.249 57.773 58.100 -0.130 0.000 1.381 658 Y CB 0.583 38.996 38.460 -0.078 0.000 1.273 658 Y HN -0.046 nan 8.280 nan 0.000 0.546 659 R N 1.344 121.877 120.500 0.056 0.000 2.523 659 R HA 0.487 4.826 4.340 -0.002 0.000 0.278 659 R C -2.506 173.823 176.300 0.048 0.000 1.150 659 R CA -0.517 55.609 56.100 0.043 0.000 0.987 659 R CB 1.126 31.440 30.300 0.025 0.000 1.232 659 R HN 0.527 nan 8.270 nan 0.000 0.424 660 V N 6.541 126.485 119.914 0.050 0.000 2.304 660 V HA 0.342 4.461 4.120 -0.002 0.000 0.269 660 V C -0.036 176.099 176.094 0.069 0.000 1.036 660 V CA -0.563 61.766 62.300 0.048 0.000 0.840 660 V CB 0.879 32.724 31.823 0.036 0.000 1.036 660 V HN 0.575 nan 8.190 nan 0.000 0.466 661 L N 4.371 125.658 121.223 0.107 0.000 2.312 661 L HA 0.577 4.916 4.340 -0.002 0.000 0.281 661 L C 0.455 177.395 176.870 0.116 0.000 1.070 661 L CA 0.138 55.049 54.840 0.119 0.000 0.805 661 L CB 1.375 43.533 42.059 0.165 0.000 1.174 661 L HN 0.489 nan 8.230 nan 0.000 0.434 662 T N 2.785 117.389 114.554 0.083 0.000 2.809 662 T HA 0.281 4.630 4.350 -0.002 0.000 0.284 662 T C -0.161 174.575 174.700 0.061 0.000 0.992 662 T CA -0.665 61.478 62.100 0.073 0.000 0.957 662 T CB 1.654 70.555 68.868 0.056 0.000 0.942 662 T HN 0.455 nan 8.240 nan 0.000 0.439 663 K N 0.000 120.438 120.400 0.064 0.000 2.780 663 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 663 K CA 0.000 56.315 56.287 0.046 0.000 0.838 663 K CB 0.000 32.528 32.500 0.046 0.000 1.064 663 K HN 0.000 nan 8.250 nan 0.000 0.543