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 3m46_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMIRKYRYGA PFDTEALTEK IETAEEAFPY GEISQKEGFA FTYIMDEDDI DATA SEQUENCE VYGLGESNRG INKRGYCYIS NCTADPIHTE 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 GIEGFWNDMN EPAIFYSSEG LAEAKEFAGE FAKDTEGKIH PWAMQAKMKD DATA SEQUENCE IVNSPEDYKR FYHNVNGKKI RHDKVHNLFG YNMTRAAGEA FERIDPEKRF DATA SEQUENCE LMFSRSSYIG MHRYGGIWMG DNKSWWSHIL LNLKMLPSLN MCGFMYTGAD DATA SEQUENCE LGXXXXDTTR DLLLRFLALG VFTPLMRDHA AEGXXXXXXX XXENIEDFRS 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 0.000 177.595 177.584 0.018 0.000 1.274 0 A CA 0.000 52.039 52.037 0.004 0.000 0.836 0 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 1 M N 0.258 119.876 119.600 0.031 0.000 2.333 1 M HA 0.507 4.985 4.480 -0.002 0.000 0.257 1 M C -0.403 175.949 176.300 0.086 0.000 1.078 1 M CA 0.823 56.154 55.300 0.052 0.000 1.005 1 M CB -0.000 32.626 32.600 0.043 0.000 1.444 1 M HN 0.363 nan 8.290 nan 0.000 0.496 2 I N 0.535 121.157 120.570 0.087 0.000 2.478 2 I HA 0.329 4.498 4.170 -0.002 0.000 0.287 2 I C -0.382 175.797 176.117 0.104 0.000 1.042 2 I CA -0.418 60.967 61.300 0.141 0.000 1.067 2 I CB 2.100 40.198 38.000 0.163 0.000 1.233 2 I HN 0.005 nan 8.210 nan 0.000 0.431 3 R N 4.358 124.918 120.500 0.100 0.000 2.803 3 R HA 0.582 4.921 4.340 -0.002 0.000 0.276 3 R C -0.867 175.328 176.300 -0.176 0.000 0.978 3 R CA -1.077 54.978 56.100 -0.076 0.000 0.939 3 R CB 2.592 32.815 30.300 -0.128 0.000 1.179 3 R HN 0.376 nan 8.270 nan 0.000 0.472 4 K N 2.379 122.503 120.400 -0.461 0.000 2.358 4 K HA 0.294 4.612 4.320 -0.002 0.000 0.260 4 K C -1.528 174.681 176.600 -0.652 0.000 0.956 4 K CA -0.489 55.463 56.287 -0.558 0.000 0.834 4 K CB 0.872 33.069 32.500 -0.505 0.000 1.102 4 K HN 0.511 nan 8.250 nan 0.000 0.431 5 Y N 3.261 123.461 120.300 -0.167 0.000 2.402 5 Y HA 0.310 4.859 4.550 -0.002 0.000 0.332 5 Y C 0.207 176.019 175.900 -0.147 0.000 0.960 5 Y CA -0.782 57.268 58.100 -0.084 0.000 1.228 5 Y CB 1.227 39.815 38.460 0.213 0.000 1.120 5 Y HN 0.411 nan 8.280 nan 0.000 0.491 6 R N 3.097 123.497 120.500 -0.168 0.000 2.368 6 R HA 0.510 4.849 4.340 -0.002 0.000 0.302 6 R C -1.852 174.267 176.300 -0.301 0.000 1.002 6 R CA -0.498 55.526 56.100 -0.127 0.000 0.929 6 R CB 0.723 30.976 30.300 -0.078 0.000 1.073 6 R HN 0.643 nan 8.270 nan 0.000 0.464 7 Y N 2.929 123.269 120.300 0.066 0.000 2.425 7 Y HA 0.430 4.979 4.550 -0.002 0.000 0.344 7 Y C 1.012 176.948 175.900 0.060 0.000 0.969 7 Y CA 0.266 58.414 58.100 0.080 0.000 1.052 7 Y CB 2.282 40.793 38.460 0.086 0.000 1.215 7 Y HN 1.031 nan 8.280 nan 0.000 0.451 8 G N 1.693 110.611 108.800 0.196 0.000 2.582 8 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.288 8 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.288 8 G C -0.338 174.628 174.900 0.110 0.000 1.247 8 G CA -0.058 45.128 45.100 0.143 0.000 0.972 8 G HN 1.365 nan 8.290 nan 0.000 0.557 9 A N 1.570 124.457 122.820 0.111 0.000 2.802 9 A HA 0.721 5.040 4.320 -0.002 0.000 0.344 9 A C -1.764 175.891 177.584 0.118 0.000 1.215 9 A CA -0.389 51.706 52.037 0.095 0.000 0.821 9 A CB 0.807 19.856 19.000 0.082 0.000 1.099 9 A HN 0.736 nan 8.150 nan 0.000 0.479 10 P HA 0.132 nan 4.420 nan 0.000 0.271 10 P C -0.315 177.077 177.300 0.154 0.000 1.220 10 P CA -0.059 63.140 63.100 0.165 0.000 0.768 10 P CB 0.421 32.220 31.700 0.166 0.000 0.848 11 F N 2.982 122.962 119.950 0.050 0.000 2.608 11 F HA -0.034 4.492 4.527 -0.002 0.000 0.380 11 F C 1.010 176.845 175.800 0.058 0.000 1.083 11 F CA 0.349 58.364 58.000 0.026 0.000 1.266 11 F CB 0.131 39.114 39.000 -0.030 0.000 1.076 11 F HN 0.269 nan 8.300 nan 0.000 0.574 12 D N 4.396 124.589 120.400 -0.344 0.000 2.342 12 D HA -0.015 4.623 4.640 -0.002 0.000 0.260 12 D C 1.235 177.574 176.300 0.065 0.000 1.278 12 D CA 0.429 54.354 54.000 -0.124 0.000 0.910 12 D CB 0.902 41.565 40.800 -0.228 0.000 1.079 12 D HN 0.703 nan 8.370 nan 0.000 0.496 13 T N 0.575 115.311 114.554 0.302 0.000 3.067 13 T HA -0.050 4.299 4.350 -0.002 0.000 0.261 13 T C 0.669 175.626 174.700 0.428 0.000 1.110 13 T CA 0.390 62.735 62.100 0.408 0.000 1.113 13 T CB -0.280 68.867 68.868 0.464 0.000 0.917 13 T HN 0.645 nan 8.240 nan 0.000 0.499 14 E N 0.223 120.618 120.200 0.325 0.000 2.791 14 E HA -0.288 4.061 4.350 -0.002 0.000 0.271 14 E C 1.257 178.060 176.600 0.339 0.000 1.044 14 E CA 0.222 56.792 56.400 0.285 0.000 0.814 14 E CB -2.078 27.764 29.700 0.236 0.000 1.400 14 E HN 0.721 nan 8.360 nan 0.000 0.423 15 A N 0.033 123.082 122.820 0.381 0.000 1.940 15 A HA -0.022 4.296 4.320 -0.002 0.000 0.219 15 A C 1.143 178.701 177.584 -0.045 0.000 1.176 15 A CA 1.149 53.315 52.037 0.215 0.000 0.631 15 A CB 0.046 19.245 19.000 0.331 0.000 0.814 15 A HN 0.213 nan 8.150 nan 0.000 0.446 16 L N -0.760 120.437 121.223 -0.042 0.000 2.322 16 L HA 0.327 4.665 4.340 -0.002 0.000 0.279 16 L C 1.561 178.383 176.870 -0.080 0.000 1.036 16 L CA 0.515 55.248 54.840 -0.179 0.000 0.807 16 L CB 1.962 43.901 42.059 -0.200 0.000 1.226 16 L HN 0.314 nan 8.230 nan 0.000 0.433 17 T N -2.405 112.076 114.554 -0.121 0.000 3.060 17 T HA 0.128 4.477 4.350 -0.002 0.000 0.249 17 T C 0.510 175.175 174.700 -0.058 0.000 1.079 17 T CA -0.162 61.895 62.100 -0.071 0.000 1.013 17 T CB 0.004 68.818 68.868 -0.090 0.000 0.975 17 T HN 0.386 nan 8.240 nan 0.000 0.518 18 E N 2.018 122.171 120.200 -0.078 0.000 2.249 18 E HA 0.438 4.786 4.350 -0.002 0.000 0.280 18 E C -0.448 176.154 176.600 0.003 0.000 1.016 18 E CA -0.670 55.701 56.400 -0.048 0.000 0.830 18 E CB 1.080 30.734 29.700 -0.076 0.000 1.081 18 E HN 0.287 nan 8.360 nan 0.000 0.395 19 K N 4.461 124.871 120.400 0.017 0.000 2.211 19 K HA 0.434 4.753 4.320 -0.002 0.000 0.275 19 K C -1.212 175.418 176.600 0.050 0.000 1.024 19 K CA -0.641 55.672 56.287 0.043 0.000 0.887 19 K CB 0.561 33.077 32.500 0.026 0.000 1.084 19 K HN 0.565 nan 8.250 nan 0.000 0.463 20 I N 1.000 121.623 120.570 0.088 0.000 2.498 20 I HA 0.387 4.556 4.170 -0.002 0.000 0.290 20 I C -0.581 175.546 176.117 0.016 0.000 1.032 20 I CA -0.442 60.897 61.300 0.064 0.000 1.073 20 I CB 1.883 39.953 38.000 0.115 0.000 1.251 20 I HN 0.793 nan 8.210 nan 0.000 0.426 21 E N 4.189 124.375 120.200 -0.024 0.000 2.413 21 E HA 0.045 4.394 4.350 -0.002 0.000 0.263 21 E C -0.543 175.989 176.600 -0.114 0.000 1.015 21 E CA -0.013 56.353 56.400 -0.057 0.000 0.916 21 E CB 0.705 30.371 29.700 -0.057 0.000 0.947 21 E HN 0.750 nan 8.360 nan 0.000 0.440 22 T N 2.869 117.351 114.554 -0.120 0.000 2.831 22 T HA 0.123 4.472 4.350 -0.002 0.000 0.291 22 T C 0.006 174.570 174.700 -0.227 0.000 0.981 22 T CA 0.111 62.104 62.100 -0.179 0.000 1.174 22 T CB 0.385 69.177 68.868 -0.126 0.000 0.929 22 T HN 0.497 nan 8.240 nan 0.000 0.532 23 A N 3.653 126.240 122.820 -0.389 0.000 2.425 23 A HA 0.314 4.632 4.320 -0.002 0.000 0.242 23 A C 1.131 178.572 177.584 -0.239 0.000 1.077 23 A CA -0.400 51.390 52.037 -0.412 0.000 0.781 23 A CB 0.281 18.753 19.000 -0.880 0.000 1.020 23 A HN 0.803 nan 8.150 nan 0.000 0.494 24 E N 0.114 120.239 120.200 -0.125 0.000 2.490 24 E HA 0.023 4.372 4.350 -0.002 0.000 0.209 24 E C 0.566 177.174 176.600 0.013 0.000 0.971 24 E CA 0.070 56.441 56.400 -0.048 0.000 0.988 24 E CB 0.233 29.907 29.700 -0.043 0.000 1.029 24 E HN 0.885 nan 8.360 nan 0.000 0.496 25 E N 0.958 121.184 120.200 0.044 0.000 2.622 25 E HA 0.410 4.759 4.350 -0.002 0.000 0.255 25 E C 0.010 176.701 176.600 0.151 0.000 1.313 25 E CA -0.521 55.926 56.400 0.079 0.000 1.011 25 E CB 0.795 30.525 29.700 0.050 0.000 1.173 25 E HN -0.140 nan 8.360 nan 0.000 0.601 26 A N 0.341 123.224 122.820 0.104 0.000 2.332 26 A HA 0.317 4.636 4.320 -0.002 0.000 0.258 26 A C -0.412 177.220 177.584 0.080 0.000 1.087 26 A CA -0.573 51.538 52.037 0.123 0.000 0.802 26 A CB -0.103 18.948 19.000 0.087 0.000 1.042 26 A HN 0.537 nan 8.150 nan 0.000 0.489 27 F N 2.715 122.628 119.950 -0.063 0.000 2.578 27 F HA 0.267 4.792 4.527 -0.002 0.000 0.376 27 F C -0.855 174.794 175.800 -0.253 0.000 1.085 27 F CA -1.053 56.774 58.000 -0.289 0.000 1.260 27 F CB 0.962 39.892 39.000 -0.117 0.000 1.095 27 F HN 0.433 nan 8.300 nan 0.000 0.573 28 P HA -0.001 nan 4.420 nan 0.000 0.245 28 P C -1.205 175.627 177.300 -0.781 0.000 1.206 28 P CA 0.906 63.565 63.100 -0.734 0.000 0.781 28 P CB 0.262 31.433 31.700 -0.882 0.000 0.994 29 Y N -0.662 119.550 120.300 -0.147 0.000 2.504 29 Y HA 0.488 5.036 4.550 -0.002 0.000 0.344 29 Y C 1.107 177.340 175.900 0.554 0.000 1.023 29 Y CA -0.331 57.812 58.100 0.071 0.000 1.020 29 Y CB 1.570 39.776 38.460 -0.422 0.000 1.282 29 Y HN 0.109 nan 8.280 nan 0.000 0.454 30 G N 1.930 111.137 108.800 0.678 0.000 2.749 30 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.242 30 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.242 30 G C -0.714 174.332 174.900 0.243 0.000 1.364 30 G CA -0.468 44.885 45.100 0.422 0.000 0.888 30 G HN 0.660 nan 8.290 nan 0.000 0.566 31 E N -0.381 119.840 120.200 0.034 0.000 2.151 31 E HA 0.440 4.789 4.350 -0.002 0.000 0.275 31 E C 0.097 176.652 176.600 -0.075 0.000 0.936 31 E CA -0.879 55.521 56.400 0.000 0.000 0.777 31 E CB 1.056 30.723 29.700 -0.055 0.000 1.108 31 E HN 0.342 nan 8.360 nan 0.000 0.401 32 I N 2.460 122.983 120.570 -0.077 0.000 2.342 32 I HA 0.135 4.304 4.170 -0.002 0.000 0.291 32 I C 0.274 176.227 176.117 -0.273 0.000 1.010 32 I CA -0.040 61.095 61.300 -0.274 0.000 1.308 32 I CB 1.047 38.866 38.000 -0.301 0.000 1.400 32 I HN 0.315 nan 8.210 nan 0.000 0.488 33 S N 5.641 121.101 115.700 -0.400 0.000 2.519 33 S HA 0.385 4.853 4.470 -0.002 0.000 0.309 33 S C 0.137 174.524 174.600 -0.355 0.000 1.100 33 S CA -0.493 57.532 58.200 -0.291 0.000 1.059 33 S CB 1.180 64.251 63.200 -0.216 0.000 1.008 33 S HN 0.618 nan 8.310 nan 0.000 0.478 34 Q N 3.082 122.759 119.800 -0.206 0.000 2.204 34 Q HA 0.230 4.569 4.340 -0.002 0.000 0.209 34 Q C 1.581 177.537 176.000 -0.073 0.000 0.861 34 Q CA -0.293 55.432 55.803 -0.129 0.000 0.971 34 Q CB 0.368 29.093 28.738 -0.022 0.000 1.095 34 Q HN 0.631 nan 8.270 nan 0.000 0.486 35 K N 1.069 121.416 120.400 -0.088 0.000 1.971 35 K HA -0.185 4.134 4.320 -0.002 0.000 0.221 35 K C 1.173 177.743 176.600 -0.050 0.000 1.050 35 K CA 1.286 57.537 56.287 -0.059 0.000 0.967 35 K CB 0.240 32.701 32.500 -0.065 0.000 0.733 35 K HN 0.142 nan 8.250 nan 0.000 0.445 36 E N -0.770 119.390 120.200 -0.067 0.000 2.502 36 E HA 0.020 4.369 4.350 -0.002 0.000 0.194 36 E C 0.994 177.572 176.600 -0.036 0.000 1.062 36 E CA 0.661 57.031 56.400 -0.050 0.000 0.867 36 E CB 0.999 30.664 29.700 -0.058 0.000 0.888 36 E HN 0.618 nan 8.360 nan 0.000 0.510 37 G N 0.506 109.285 108.800 -0.034 0.000 1.937 37 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.075 37 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.075 37 G C -0.875 174.048 174.900 0.039 0.000 2.264 37 G CA -0.298 44.805 45.100 0.004 0.000 1.288 37 G HN 0.175 nan 8.290 nan 0.000 0.396 38 F N 1.954 121.799 119.950 -0.175 0.000 2.581 38 F HA 0.799 5.325 4.527 -0.002 0.000 0.311 38 F C -0.553 175.106 175.800 -0.236 0.000 1.113 38 F CA 0.036 57.893 58.000 -0.238 0.000 0.935 38 F CB 2.138 40.945 39.000 -0.323 0.000 1.232 38 F HN 1.079 nan 8.300 nan 0.000 0.445 39 A N 5.078 127.332 122.820 -0.944 0.000 2.520 39 A HA 0.721 5.040 4.320 -0.002 0.000 0.298 39 A C -2.416 174.772 177.584 -0.659 0.000 1.051 39 A CA -0.510 51.179 52.037 -0.579 0.000 0.690 39 A CB 1.123 19.919 19.000 -0.340 0.000 1.281 39 A HN 0.820 nan 8.150 nan 0.000 0.402 40 F N 1.790 121.494 119.950 -0.411 0.000 2.493 40 F HA 0.747 5.272 4.527 -0.002 0.000 0.329 40 F C -0.496 175.273 175.800 -0.051 0.000 1.126 40 F CA -0.083 57.789 58.000 -0.213 0.000 0.937 40 F CB 2.234 41.259 39.000 0.042 0.000 1.146 40 F HN 0.432 nan 8.300 nan 0.000 0.442 41 T N 6.417 120.502 114.554 -0.783 0.000 2.881 41 T HA 0.337 4.686 4.350 -0.002 0.000 0.291 41 T C -1.962 172.432 174.700 -0.510 0.000 0.990 41 T CA -0.452 61.336 62.100 -0.521 0.000 0.976 41 T CB 0.773 69.481 68.868 -0.267 0.000 0.970 41 T HN 0.595 nan 8.240 nan 0.000 0.438 42 Y N 3.644 123.649 120.300 -0.492 0.000 2.421 42 Y HA 0.547 5.096 4.550 -0.002 0.000 0.339 42 Y C -1.227 174.630 175.900 -0.071 0.000 0.996 42 Y CA -1.455 56.506 58.100 -0.231 0.000 1.046 42 Y CB 0.953 39.354 38.460 -0.098 0.000 1.226 42 Y HN 0.439 nan 8.280 nan 0.000 0.445 43 I N 7.055 127.357 120.570 -0.446 0.000 2.337 43 I HA 0.230 4.399 4.170 -0.002 0.000 0.291 43 I C -0.017 175.843 176.117 -0.429 0.000 1.046 43 I CA -0.189 60.916 61.300 -0.326 0.000 1.324 43 I CB 0.480 38.323 38.000 -0.261 0.000 1.409 43 I HN 0.717 nan 8.210 nan 0.000 0.494 44 M N 4.324 123.846 119.600 -0.130 0.000 2.274 44 M HA 0.162 4.640 4.480 -0.002 0.000 0.344 44 M C 0.288 176.576 176.300 -0.020 0.000 1.161 44 M CA -0.366 54.934 55.300 0.000 0.000 1.126 44 M CB 0.815 33.475 32.600 0.099 0.000 1.522 44 M HN 0.471 nan 8.290 nan 0.000 0.461 45 D N 0.984 121.395 120.400 0.019 0.000 2.382 45 D HA -0.006 4.633 4.640 -0.002 0.000 0.240 45 D C 0.638 176.948 176.300 0.017 0.000 1.146 45 D CA 0.027 54.036 54.000 0.015 0.000 0.897 45 D CB 0.939 41.761 40.800 0.037 0.000 1.197 45 D HN 0.653 nan 8.370 nan 0.000 0.432 46 E N 1.090 121.294 120.200 0.007 0.000 2.118 46 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 46 E C 0.868 177.472 176.600 0.007 0.000 0.992 46 E CA 1.171 57.574 56.400 0.004 0.000 0.804 46 E CB -0.035 29.664 29.700 -0.001 0.000 0.741 46 E HN 0.461 nan 8.360 nan 0.000 0.458 47 D N 0.741 121.148 120.400 0.011 0.000 2.347 47 D HA -0.017 4.622 4.640 -0.002 0.000 0.213 47 D C -0.272 176.034 176.300 0.010 0.000 0.985 47 D CA 0.377 54.383 54.000 0.010 0.000 0.879 47 D CB -0.218 40.592 40.800 0.017 0.000 0.919 47 D HN 0.057 nan 8.370 nan 0.000 0.526 48 D N 0.169 120.581 120.400 0.020 0.000 2.488 48 D HA 0.074 4.713 4.640 -0.002 0.000 0.238 48 D C 0.431 176.715 176.300 -0.027 0.000 1.138 48 D CA 0.402 54.413 54.000 0.018 0.000 0.873 48 D CB 0.819 41.653 40.800 0.057 0.000 1.183 48 D HN 0.098 nan 8.370 nan 0.000 0.458 49 I N 1.557 122.083 120.570 -0.072 0.000 2.525 49 I HA 0.312 4.481 4.170 -0.002 0.000 0.301 49 I C -0.220 175.744 176.117 -0.255 0.000 0.992 49 I CA -0.993 60.188 61.300 -0.197 0.000 1.162 49 I CB 2.024 39.837 38.000 -0.311 0.000 1.332 49 I HN -0.073 nan 8.210 nan 0.000 0.458 50 V N 5.817 125.544 119.914 -0.312 0.000 2.444 50 V HA 0.412 4.530 4.120 -0.002 0.000 0.294 50 V C -1.045 174.853 176.094 -0.326 0.000 1.022 50 V CA -0.448 61.702 62.300 -0.251 0.000 0.850 50 V CB 1.597 33.350 31.823 -0.118 0.000 0.992 50 V HN 0.421 nan 8.190 nan 0.000 0.426 51 Y N 2.520 122.725 120.300 -0.160 0.000 2.567 51 Y HA 0.900 5.449 4.550 -0.002 0.000 0.333 51 Y C 0.865 176.592 175.900 -0.288 0.000 1.106 51 Y CA 0.560 58.559 58.100 -0.168 0.000 1.157 51 Y CB 2.085 40.501 38.460 -0.073 0.000 1.277 51 Y HN 0.916 nan 8.280 nan 0.000 0.490 52 G N -0.305 108.453 108.800 -0.070 0.000 2.428 52 G HA2 -0.112 3.846 3.960 -0.002 0.000 0.202 52 G HA3 -0.112 3.846 3.960 -0.002 0.000 0.202 52 G C -0.247 174.526 174.900 -0.211 0.000 1.247 52 G CA -0.410 44.569 45.100 -0.202 0.000 1.020 52 G HN 1.042 nan 8.290 nan 0.000 0.529 53 L N -0.228 120.872 121.223 -0.206 0.000 4.884 53 L HA -0.202 4.137 4.340 -0.002 0.000 0.430 53 L C 2.423 179.291 176.870 -0.002 0.000 1.087 53 L CA 1.639 56.360 54.840 -0.198 0.000 1.033 53 L CB -1.742 40.036 42.059 -0.469 0.000 2.030 53 L HN 2.953 nan 8.230 nan 0.000 0.762 54 G N 0.614 109.470 108.800 0.093 0.000 2.685 54 G HA2 -0.434 3.524 3.960 -0.002 0.000 0.329 54 G HA3 -0.434 3.524 3.960 -0.002 0.000 0.329 54 G C 0.203 175.175 174.900 0.119 0.000 1.271 54 G CA 0.803 46.025 45.100 0.202 0.000 1.003 54 G HN 0.578 nan 8.290 nan 0.000 0.549 55 E N 1.865 122.172 120.200 0.179 0.000 1.858 55 E HA 0.408 4.757 4.350 -0.002 0.000 0.278 55 E C 0.554 177.086 176.600 -0.113 0.000 1.172 55 E CA 0.417 56.806 56.400 -0.019 0.000 1.127 55 E CB -0.613 29.065 29.700 -0.036 0.000 1.084 55 E HN 0.686 nan 8.360 nan 0.000 0.455 56 S N 2.428 118.078 115.700 -0.083 0.000 2.704 56 S HA 0.398 4.866 4.470 -0.002 0.000 0.296 56 S C -0.118 174.480 174.600 -0.002 0.000 1.138 56 S CA -1.159 57.008 58.200 -0.054 0.000 0.875 56 S CB 1.330 64.495 63.200 -0.059 0.000 1.151 56 S HN 0.259 nan 8.310 nan 0.000 0.500 57 N N 0.846 119.607 118.700 0.101 0.000 2.371 57 N HA 0.377 5.115 4.740 -0.002 0.000 0.243 57 N C 0.379 175.992 175.510 0.171 0.000 1.287 57 N CA 0.316 53.431 53.050 0.109 0.000 0.911 57 N CB -0.266 38.303 38.487 0.136 0.000 1.142 57 N HN 0.762 nan 8.380 nan 0.000 0.451 58 R N -1.757 118.797 120.500 0.090 0.000 3.969 58 R HA -0.162 4.177 4.340 -0.002 0.000 0.424 58 R C 0.514 176.841 176.300 0.045 0.000 0.241 58 R CA 0.883 57.030 56.100 0.078 0.000 1.349 58 R CB -1.675 28.713 30.300 0.147 0.000 1.085 58 R HN 0.689 nan 8.270 nan 0.000 0.523 59 G N -0.553 108.269 108.800 0.036 0.000 2.508 59 G HA2 0.462 4.420 3.960 -0.002 0.000 0.278 59 G HA3 0.462 4.420 3.960 -0.002 0.000 0.278 59 G C 0.935 175.819 174.900 -0.027 0.000 1.389 59 G CA -0.052 45.044 45.100 -0.006 0.000 1.050 59 G HN 0.448 nan 8.290 nan 0.000 0.522 60 I N -0.357 120.189 120.570 -0.040 0.000 2.235 60 I HA -0.027 4.142 4.170 -0.002 0.000 0.241 60 I C 1.043 177.094 176.117 -0.110 0.000 1.085 60 I CA 0.306 61.584 61.300 -0.037 0.000 1.378 60 I CB -0.076 37.926 38.000 0.004 0.000 1.076 60 I HN 0.273 nan 8.210 nan 0.000 0.415 61 N N 1.959 120.566 118.700 -0.154 0.000 2.416 61 N HA -0.047 4.691 4.740 -0.002 0.000 0.265 61 N C 0.476 175.926 175.510 -0.100 0.000 1.195 61 N CA 0.386 53.305 53.050 -0.218 0.000 0.943 61 N CB 0.552 38.926 38.487 -0.187 0.000 1.115 61 N HN 0.006 nan 8.380 nan 0.000 0.481 62 K N 2.704 123.031 120.400 -0.121 0.000 2.487 62 K HA 0.061 4.380 4.320 -0.002 0.000 0.192 62 K C 0.314 177.009 176.600 0.159 0.000 1.027 62 K CA 0.178 56.442 56.287 -0.037 0.000 1.054 62 K CB 0.042 32.353 32.500 -0.315 0.000 0.824 62 K HN 0.508 nan 8.250 nan 0.000 0.510 63 R N 0.280 120.827 120.500 0.079 0.000 2.679 63 R HA 0.127 4.465 4.340 -0.002 0.000 0.268 63 R C 0.871 177.278 176.300 0.178 0.000 1.044 63 R CA 0.905 57.079 56.100 0.124 0.000 1.105 63 R CB 0.045 30.377 30.300 0.053 0.000 0.989 63 R HN 0.358 nan 8.270 nan 0.000 0.447 64 G N 0.511 109.432 108.800 0.202 0.000 2.137 64 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.237 64 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.237 64 G C -0.803 174.313 174.900 0.359 0.000 1.002 64 G CA 0.133 45.361 45.100 0.213 0.000 0.702 64 G HN 0.561 nan 8.290 nan 0.000 0.515 65 Y N -1.576 118.808 120.300 0.141 0.000 0.000 65 Y HA 0.654 5.203 4.550 -0.002 0.000 0.000 65 Y C -0.396 175.338 175.900 -0.277 0.000 0.000 65 Y CA -1.067 57.006 58.100 -0.044 0.000 0.000 65 Y CB 1.173 39.482 38.460 -0.251 0.000 0.000 65 Y HN 0.612 nan 8.280 nan 0.000 0.000 66 C N 2.687 121.240 119.300 -1.246 0.000 2.379 66 C HA 0.776 5.234 4.460 -0.002 0.000 0.323 66 C C -1.752 172.722 174.990 -0.860 0.000 1.262 66 C CA -0.534 57.925 59.018 -0.932 0.000 1.581 66 C CB -1.170 25.825 27.740 -1.242 0.000 2.221 66 C HN 0.571 nan 8.230 nan 0.000 0.497 67 Y N 5.749 126.012 120.300 -0.061 0.000 2.338 67 Y HA 0.599 5.148 4.550 -0.002 0.000 0.333 67 Y C 0.153 176.119 175.900 0.111 0.000 0.968 67 Y CA -0.831 57.283 58.100 0.023 0.000 1.123 67 Y CB 0.805 39.280 38.460 0.025 0.000 1.165 67 Y HN 0.436 nan 8.280 nan 0.000 0.452 68 I N 2.550 123.216 120.570 0.160 0.000 2.312 68 I HA 0.195 4.364 4.170 -0.002 0.000 0.290 68 I C 0.071 176.285 176.117 0.162 0.000 1.008 68 I CA -0.296 61.086 61.300 0.137 0.000 1.226 68 I CB 1.245 39.268 38.000 0.038 0.000 1.371 68 I HN 0.582 nan 8.210 nan 0.000 0.468 69 S N 5.555 121.394 115.700 0.232 0.000 2.498 69 S HA 0.129 4.598 4.470 -0.002 0.000 0.314 69 S C 0.022 174.710 174.600 0.146 0.000 1.141 69 S CA 0.025 58.348 58.200 0.205 0.000 1.087 69 S CB -0.685 62.716 63.200 0.335 0.000 1.178 69 S HN 0.607 nan 8.310 nan 0.000 0.533 70 N N 2.579 121.337 118.700 0.097 0.000 2.976 70 N HA 0.076 4.814 4.740 -0.002 0.000 0.220 70 N C -1.105 174.460 175.510 0.092 0.000 1.428 70 N CA -0.462 52.653 53.050 0.109 0.000 0.748 70 N CB -0.231 38.314 38.487 0.097 0.000 1.484 70 N HN 0.375 nan 8.380 nan 0.000 0.578 71 C N 2.000 121.305 119.300 0.008 0.000 2.250 71 C HA 0.257 4.716 4.460 -0.002 0.000 0.405 71 C C 1.172 176.242 174.990 0.134 0.000 1.516 71 C CA -0.045 58.976 59.018 0.005 0.000 1.412 71 C CB -2.270 25.410 27.740 -0.100 0.000 2.534 71 C HN 0.613 nan 8.230 nan 0.000 0.621 72 T N 0.052 114.683 114.554 0.127 0.000 2.856 72 T HA 0.630 4.978 4.350 -0.002 0.000 0.283 72 T C 0.453 175.295 174.700 0.237 0.000 1.008 72 T CA -0.227 61.978 62.100 0.175 0.000 0.997 72 T CB 1.822 70.760 68.868 0.118 0.000 0.992 72 T HN 0.678 nan 8.240 nan 0.000 0.454 73 A N 1.333 124.319 122.820 0.277 0.000 2.259 73 A HA 0.157 4.476 4.320 -0.002 0.000 0.208 73 A C 0.915 178.661 177.584 0.269 0.000 1.201 73 A CA -0.214 52.024 52.037 0.336 0.000 0.824 73 A CB -0.735 18.422 19.000 0.262 0.000 0.838 73 A HN 0.930 nan 8.150 nan 0.000 0.485 74 D N 0.760 121.265 120.400 0.175 0.000 2.586 74 D HA -0.007 4.632 4.640 -0.002 0.000 0.234 74 D C -1.631 174.698 176.300 0.049 0.000 1.132 74 D CA -0.483 53.572 54.000 0.092 0.000 0.860 74 D CB 1.168 42.006 40.800 0.063 0.000 1.159 74 D HN 0.188 nan 8.370 nan 0.000 0.490 75 P HA 0.159 nan 4.420 nan 0.000 0.260 75 P C 0.176 177.145 177.300 -0.552 0.000 1.222 75 P CA -0.028 62.955 63.100 -0.195 0.000 0.843 75 P CB 0.416 32.114 31.700 -0.004 0.000 1.159 76 I N 0.917 121.259 120.570 -0.381 0.000 2.312 76 I HA 0.233 4.402 4.170 -0.002 0.000 0.291 76 I C -0.320 175.634 176.117 -0.272 0.000 1.031 76 I CA -0.511 60.624 61.300 -0.274 0.000 1.293 76 I CB -0.363 37.627 38.000 -0.017 0.000 1.403 76 I HN -0.014 nan 8.210 nan 0.000 0.484 77 H N 3.101 122.260 119.070 0.149 0.000 2.432 77 H HA 0.207 4.762 4.556 -0.002 0.000 0.226 77 H C 0.812 176.404 175.328 0.440 0.000 1.634 77 H CA -0.326 55.849 56.048 0.212 0.000 1.253 77 H CB 0.447 30.268 29.762 0.097 0.000 1.584 77 H HN 0.677 nan 8.280 nan 0.000 0.545 78 T N -0.404 114.409 114.554 0.431 0.000 2.882 78 T HA -0.010 4.338 4.350 -0.002 0.000 0.287 78 T C 1.472 176.295 174.700 0.204 0.000 1.014 78 T CA -0.707 61.603 62.100 0.349 0.000 1.049 78 T CB 0.971 69.975 68.868 0.227 0.000 1.001 78 T HN 0.776 nan 8.240 nan 0.000 0.525 79 E N 1.201 121.468 120.200 0.111 0.000 2.478 79 E HA -0.079 4.269 4.350 -0.002 0.000 0.198 79 E C 0.947 177.497 176.600 -0.083 0.000 1.046 79 E CA 0.863 57.263 56.400 0.000 0.000 0.870 79 E CB -0.143 29.521 29.700 -0.061 0.000 0.818 79 E HN 0.842 nan 8.360 nan 0.000 0.527 80 D N 0.818 121.224 120.400 0.010 0.000 2.355 80 D HA -0.045 4.593 4.640 -0.002 0.000 0.218 80 D C 0.227 176.631 176.300 0.175 0.000 1.004 80 D CA 0.107 54.160 54.000 0.088 0.000 0.880 80 D CB 0.111 40.974 40.800 0.105 0.000 0.911 80 D HN -0.093 nan 8.370 nan 0.000 0.528 81 K N 1.368 121.846 120.400 0.129 0.000 2.298 81 K HA 0.194 4.513 4.320 -0.002 0.000 0.280 81 K C 1.173 177.834 176.600 0.102 0.000 1.032 81 K CA -0.145 56.209 56.287 0.111 0.000 0.958 81 K CB 1.348 33.922 32.500 0.123 0.000 0.978 81 K HN 0.155 nan 8.250 nan 0.000 0.472 82 R N 0.159 120.686 120.500 0.045 0.000 2.508 82 R HA 0.186 4.525 4.340 -0.002 0.000 0.300 82 R C -0.286 176.033 176.300 0.031 0.000 0.970 82 R CA -0.219 55.879 56.100 -0.003 0.000 1.102 82 R CB 0.747 30.975 30.300 -0.119 0.000 1.246 82 R HN 0.249 nan 8.270 nan 0.000 0.539 83 S N 1.373 117.087 115.700 0.023 0.000 2.680 83 S HA 0.417 4.886 4.470 -0.002 0.000 0.262 83 S C -0.130 174.426 174.600 -0.073 0.000 1.138 83 S CA -0.577 57.623 58.200 0.000 0.000 1.072 83 S CB 1.326 64.537 63.200 0.019 0.000 1.097 83 S HN 0.046 nan 8.310 nan 0.000 0.468 84 L N 1.568 122.695 121.223 -0.160 0.000 2.945 84 L HA 0.470 4.809 4.340 -0.002 0.000 0.171 84 L C 0.898 177.536 176.870 -0.388 0.000 1.669 84 L CA -0.596 53.999 54.840 -0.409 0.000 1.963 84 L CB -0.084 41.698 42.059 -0.462 0.000 2.719 84 L HN 0.622 nan 8.230 nan 0.000 0.570 85 Y N -0.128 120.087 120.300 -0.141 0.000 2.314 85 Y HA 0.138 4.687 4.550 -0.002 0.000 0.294 85 Y C 1.589 177.400 175.900 -0.148 0.000 1.119 85 Y CA 0.121 58.153 58.100 -0.114 0.000 1.179 85 Y CB -0.955 37.422 38.460 -0.138 0.000 1.025 85 Y HN 0.433 nan 8.280 nan 0.000 0.541 86 G N -0.006 108.722 108.800 -0.119 0.000 2.616 86 G HA2 0.484 4.442 3.960 -0.002 0.000 0.268 86 G HA3 0.484 4.442 3.960 -0.002 0.000 0.268 86 G C -0.856 173.777 174.900 -0.445 0.000 1.213 86 G CA 0.027 44.883 45.100 -0.407 0.000 0.926 86 G HN 0.328 nan 8.290 nan 0.000 0.523 87 A N 0.576 123.022 122.820 -0.623 0.000 2.768 87 A HA 0.582 4.901 4.320 -0.002 0.000 0.298 87 A C -0.907 176.605 177.584 -0.121 0.000 1.159 87 A CA -0.569 51.355 52.037 -0.188 0.000 0.783 87 A CB 0.143 19.243 19.000 0.166 0.000 1.333 87 A HN 0.819 nan 8.150 nan 0.000 0.412 88 H N 2.079 121.171 119.070 0.036 0.000 2.854 88 H HA 0.262 4.816 4.556 -0.002 0.000 0.275 88 H C -0.361 175.047 175.328 0.134 0.000 1.198 88 H CA -0.996 55.092 56.048 0.066 0.000 1.489 88 H CB 0.996 30.799 29.762 0.069 0.000 1.519 88 H HN 0.501 nan 8.280 nan 0.000 0.503 89 N N 2.517 121.463 118.700 0.410 0.000 2.623 89 N HA 0.002 4.740 4.740 -0.002 0.000 0.263 89 N C -0.988 174.898 175.510 0.627 0.000 1.218 89 N CA 0.012 53.367 53.050 0.508 0.000 0.949 89 N CB -0.045 38.769 38.487 0.545 0.000 1.270 89 N HN 0.394 nan 8.380 nan 0.000 0.507 90 F N 2.195 122.261 119.950 0.193 0.000 2.403 90 F HA 0.504 5.029 4.527 -0.002 0.000 0.355 90 F C -0.442 175.310 175.800 -0.080 0.000 1.119 90 F CA -2.019 55.982 58.000 0.001 0.000 1.007 90 F CB 0.435 39.239 39.000 -0.325 0.000 1.194 90 F HN -0.021 nan 8.300 nan 0.000 0.443 91 I N 4.209 124.584 120.570 -0.324 0.000 2.689 91 I HA 0.683 4.851 4.170 -0.002 0.000 0.299 91 I C -1.460 174.349 176.117 -0.513 0.000 1.059 91 I CA -1.094 59.947 61.300 -0.433 0.000 1.055 91 I CB 2.426 40.345 38.000 -0.134 0.000 1.243 91 I HN 0.372 nan 8.210 nan 0.000 0.425 92 I N 4.990 125.291 120.570 -0.447 0.000 2.436 92 I HA 0.389 4.558 4.170 -0.002 0.000 0.289 92 I C -0.366 175.595 176.117 -0.261 0.000 1.010 92 I CA -0.805 60.294 61.300 -0.336 0.000 1.098 92 I CB 2.024 39.888 38.000 -0.227 0.000 1.266 92 I HN 0.336 nan 8.210 nan 0.000 0.434 93 V N 4.611 124.225 119.914 -0.499 0.000 2.498 93 V HA 0.463 4.582 4.120 -0.002 0.000 0.279 93 V C 0.229 176.156 176.094 -0.279 0.000 1.048 93 V CA -0.256 61.767 62.300 -0.462 0.000 0.967 93 V CB 1.284 32.589 31.823 -0.864 0.000 0.988 93 V HN 0.763 nan 8.190 nan 0.000 0.473 94 S N 3.136 118.782 115.700 -0.090 0.000 2.779 94 S HA 0.839 5.308 4.470 -0.002 0.000 0.293 94 S C 0.011 174.633 174.600 0.037 0.000 1.150 94 S CA 0.368 58.581 58.200 0.022 0.000 1.057 94 S CB 0.999 64.317 63.200 0.195 0.000 1.021 94 S HN 1.286 nan 8.310 nan 0.000 0.485 95 G N 4.175 113.006 108.800 0.052 0.000 2.586 95 G HA2 0.191 4.150 3.960 -0.002 0.000 0.105 95 G HA3 0.191 4.150 3.960 -0.002 0.000 0.105 95 G C -0.024 174.922 174.900 0.077 0.000 1.129 95 G CA -0.362 44.776 45.100 0.064 0.000 1.127 95 G HN 0.515 nan 8.290 nan 0.000 0.532 96 K N -0.209 120.243 120.400 0.087 0.000 2.007 96 K HA 0.127 4.446 4.320 -0.002 0.000 0.206 96 K C 0.492 177.164 176.600 0.121 0.000 1.047 96 K CA 1.453 57.795 56.287 0.092 0.000 0.937 96 K CB -0.217 32.334 32.500 0.085 0.000 0.718 96 K HN 0.314 nan 8.250 nan 0.000 0.438 97 T N 1.800 116.453 114.554 0.165 0.000 2.733 97 T HA 0.202 4.551 4.350 -0.002 0.000 0.294 97 T C -0.509 174.312 174.700 0.201 0.000 0.956 97 T CA -0.355 61.879 62.100 0.223 0.000 0.987 97 T CB 1.459 70.523 68.868 0.325 0.000 0.920 97 T HN -0.014 nan 8.240 nan 0.000 0.470 98 T N 5.153 119.808 114.554 0.167 0.000 2.797 98 T HA 0.756 5.104 4.350 -0.002 0.000 0.279 98 T C -0.553 174.242 174.700 0.158 0.000 0.991 98 T CA -0.663 61.480 62.100 0.072 0.000 0.979 98 T CB 0.323 69.220 68.868 0.048 0.000 0.943 98 T HN 0.597 nan 8.240 nan 0.000 0.444 99 F N -0.711 119.133 119.950 -0.176 0.000 2.773 99 F HA 0.803 5.329 4.527 -0.002 0.000 0.314 99 F C -0.381 175.352 175.800 -0.112 0.000 1.160 99 F CA -1.459 56.441 58.000 -0.167 0.000 0.920 99 F CB 0.849 39.616 39.000 -0.389 0.000 1.323 99 F HN 0.733 nan 8.300 nan 0.000 0.457 100 G N 1.090 109.957 108.800 0.111 0.000 2.453 100 G HA2 0.722 4.680 3.960 -0.002 0.000 0.323 100 G HA3 0.722 4.680 3.960 -0.002 0.000 0.323 100 G C -2.069 172.946 174.900 0.192 0.000 1.198 100 G CA -1.148 43.989 45.100 0.060 0.000 0.959 100 G HN 0.783 nan 8.290 nan 0.000 0.482 101 L N 1.250 122.549 121.223 0.128 0.000 2.406 101 L HA 0.421 4.760 4.340 -0.002 0.000 0.272 101 L C -1.485 175.518 176.870 0.221 0.000 0.980 101 L CA -0.735 54.152 54.840 0.078 0.000 0.831 101 L CB 2.284 44.283 42.059 -0.100 0.000 1.253 101 L HN 0.511 nan 8.230 nan 0.000 0.406 102 F N 3.889 123.884 119.950 0.074 0.000 2.402 102 F HA 0.522 5.048 4.527 -0.002 0.000 0.355 102 F C -1.003 174.905 175.800 0.180 0.000 1.123 102 F CA -0.938 57.164 58.000 0.169 0.000 1.021 102 F CB 0.935 40.029 39.000 0.157 0.000 1.160 102 F HN 0.148 nan 8.300 nan 0.000 0.451 103 F N 4.946 124.732 119.950 -0.272 0.000 2.309 103 F HA 0.192 4.718 4.527 -0.002 0.000 0.366 103 F C 0.447 175.946 175.800 -0.501 0.000 1.104 103 F CA -0.649 57.212 58.000 -0.232 0.000 1.179 103 F CB 0.232 39.218 39.000 -0.022 0.000 1.437 103 F HN 0.359 nan 8.300 nan 0.000 0.528 104 D N 3.575 123.770 120.400 -0.341 0.000 2.498 104 D HA -0.004 4.634 4.640 -0.002 0.000 0.229 104 D C -1.341 175.122 176.300 0.271 0.000 1.188 104 D CA 0.383 54.327 54.000 -0.093 0.000 1.028 104 D CB -0.326 40.643 40.800 0.281 0.000 1.087 104 D HN 0.370 nan 8.370 nan 0.000 0.510 105 Y N 4.193 124.602 120.300 0.182 0.000 2.330 105 Y HA 0.310 4.859 4.550 -0.002 0.000 0.324 105 Y C -2.153 173.864 175.900 0.196 0.000 1.093 105 Y CA -2.015 56.170 58.100 0.142 0.000 1.103 105 Y CB 2.173 40.658 38.460 0.041 0.000 1.183 105 Y HN 0.096 nan 8.280 nan 0.000 0.433 106 P HA 0.045 nan 4.420 nan 0.000 0.241 106 P C 0.246 177.272 177.300 -0.455 0.000 1.191 106 P CA 0.817 63.676 63.100 -0.402 0.000 0.771 106 P CB 0.920 32.363 31.700 -0.429 0.000 0.929 107 S N -0.681 114.579 115.700 -0.733 0.000 2.788 107 S HA 0.358 4.826 4.470 -0.002 0.000 0.291 107 S C -0.319 174.276 174.600 -0.009 0.000 1.061 107 S CA -0.798 57.153 58.200 -0.415 0.000 0.923 107 S CB 0.655 63.569 63.200 -0.477 0.000 1.339 107 S HN -0.193 nan 8.310 nan 0.000 0.591 108 K N 1.558 122.024 120.400 0.111 0.000 2.351 108 K HA 0.245 4.564 4.320 -0.002 0.000 0.287 108 K C -1.284 175.439 176.600 0.205 0.000 1.068 108 K CA -0.050 56.324 56.287 0.145 0.000 0.998 108 K CB -0.314 32.229 32.500 0.072 0.000 0.968 108 K HN 0.341 nan 8.250 nan 0.000 0.464 109 L N 4.025 125.348 121.223 0.165 0.000 2.341 109 L HA 0.383 4.722 4.340 -0.002 0.000 0.278 109 L C -0.948 175.870 176.870 -0.087 0.000 1.005 109 L CA 0.014 54.854 54.840 0.000 0.000 0.818 109 L CB 2.205 44.296 42.059 0.052 0.000 1.259 109 L HN 0.452 nan 8.230 nan 0.000 0.418 110 T N 5.461 119.871 114.554 -0.240 0.000 2.758 110 T HA 0.491 4.839 4.350 -0.002 0.000 0.285 110 T C -0.727 173.793 174.700 -0.301 0.000 0.981 110 T CA 0.171 62.177 62.100 -0.157 0.000 0.965 110 T CB 0.213 69.005 68.868 -0.127 0.000 0.927 110 T HN 0.251 nan 8.240 nan 0.000 0.448 111 F N 2.697 122.644 119.950 -0.005 0.000 2.293 111 F HA 0.257 4.782 4.527 -0.002 0.000 0.370 111 F C 0.709 176.551 175.800 0.070 0.000 1.090 111 F CA -1.048 56.977 58.000 0.042 0.000 1.133 111 F CB 0.814 39.877 39.000 0.105 0.000 1.360 111 F HN 0.418 nan 8.300 nan 0.000 0.489 112 D N 5.699 126.176 120.400 0.128 0.000 2.468 112 D HA 0.227 4.866 4.640 -0.002 0.000 0.218 112 D C -0.314 176.092 176.300 0.176 0.000 1.155 112 D CA 0.010 54.071 54.000 0.102 0.000 0.924 112 D CB 0.271 41.102 40.800 0.052 0.000 1.029 112 D HN 0.396 nan 8.370 nan 0.000 0.515 113 I N 2.475 123.192 120.570 0.244 0.000 2.337 113 I HA 0.252 4.421 4.170 -0.002 0.000 0.285 113 I C 1.486 177.736 176.117 0.221 0.000 1.041 113 I CA -0.733 60.720 61.300 0.256 0.000 1.199 113 I CB 1.350 39.547 38.000 0.327 0.000 1.370 113 I HN 0.511 nan 8.210 nan 0.000 0.470 114 G N 4.507 113.403 108.800 0.160 0.000 2.205 114 G HA2 -0.406 3.553 3.960 -0.002 0.000 0.269 114 G HA3 -0.406 3.553 3.960 -0.002 0.000 0.269 114 G C 0.688 175.664 174.900 0.128 0.000 0.977 114 G CA 1.125 46.298 45.100 0.123 0.000 0.652 114 G HN 0.683 nan 8.290 nan 0.000 0.539 115 Y N 1.358 121.666 120.300 0.014 0.000 2.114 115 Y HA -0.017 4.531 4.550 -0.002 0.000 0.284 115 Y C 2.983 178.865 175.900 -0.031 0.000 1.119 115 Y CA 2.856 60.938 58.100 -0.029 0.000 1.108 115 Y CB -0.435 37.932 38.460 -0.155 0.000 0.995 115 Y HN 0.196 nan 8.280 nan 0.000 0.491 116 T N 0.409 114.916 114.554 -0.078 0.000 2.777 116 T HA -0.112 4.237 4.350 -0.002 0.000 0.266 116 T C 0.377 174.992 174.700 -0.142 0.000 1.040 116 T CA 1.547 63.543 62.100 -0.173 0.000 1.141 116 T CB -0.271 68.584 68.868 -0.022 0.000 0.868 116 T HN 0.215 nan 8.240 nan 0.000 0.444 117 R N 0.527 120.987 120.500 -0.066 0.000 2.510 117 R HA 0.404 4.742 4.340 -0.002 0.000 0.287 117 R C 0.809 177.097 176.300 -0.020 0.000 1.084 117 R CA -0.508 55.562 56.100 -0.051 0.000 0.934 117 R CB 0.532 30.805 30.300 -0.045 0.000 1.201 117 R HN -0.025 nan 8.270 nan 0.000 0.431 118 M N 2.440 122.027 119.600 -0.021 0.000 2.213 118 M HA -0.091 4.387 4.480 -0.002 0.000 0.263 118 M C -0.081 176.227 176.300 0.013 0.000 1.062 118 M CA 2.411 57.712 55.300 0.002 0.000 1.105 118 M CB -0.150 32.446 32.600 -0.007 0.000 1.385 118 M HN 0.816 nan 8.290 nan 0.000 0.417 119 D N -0.747 119.651 120.400 -0.003 0.000 2.339 119 D HA 0.064 4.702 4.640 -0.002 0.000 0.217 119 D C -0.230 176.068 176.300 -0.004 0.000 1.050 119 D CA 0.115 54.111 54.000 -0.006 0.000 0.856 119 D CB -0.415 40.368 40.800 -0.029 0.000 0.922 119 D HN 0.132 nan 8.370 nan 0.000 0.518 120 T N 1.135 115.694 114.554 0.009 0.000 2.770 120 T HA 0.431 4.779 4.350 -0.002 0.000 0.283 120 T C -0.859 173.873 174.700 0.053 0.000 0.988 120 T CA -0.701 61.402 62.100 0.005 0.000 0.957 120 T CB 1.339 70.194 68.868 -0.022 0.000 0.930 120 T HN 0.084 nan 8.240 nan 0.000 0.443 121 L N 4.452 125.724 121.223 0.082 0.000 2.280 121 L HA 0.702 5.041 4.340 -0.002 0.000 0.287 121 L C -0.401 176.503 176.870 0.057 0.000 1.023 121 L CA -0.332 54.592 54.840 0.139 0.000 0.819 121 L CB 0.826 43.039 42.059 0.256 0.000 1.212 121 L HN 0.485 nan 8.230 nan 0.000 0.420 122 K N 4.597 125.031 120.400 0.057 0.000 2.604 122 K HA 0.604 4.923 4.320 -0.002 0.000 0.247 122 K C -1.884 174.699 176.600 -0.029 0.000 0.956 122 K CA -0.578 55.698 56.287 -0.018 0.000 0.896 122 K CB 1.438 33.908 32.500 -0.050 0.000 1.131 122 K HN 0.496 nan 8.250 nan 0.000 0.440 123 V N 3.922 123.810 119.914 -0.043 0.000 2.350 123 V HA 0.445 4.564 4.120 -0.002 0.000 0.276 123 V C -0.428 175.483 176.094 -0.305 0.000 1.028 123 V CA -0.550 61.541 62.300 -0.347 0.000 0.860 123 V CB 0.955 32.346 31.823 -0.719 0.000 0.990 123 V HN 0.892 nan 8.190 nan 0.000 0.453 124 S N 3.949 119.460 115.700 -0.316 0.000 2.570 124 S HA 0.896 5.364 4.470 -0.002 0.000 0.286 124 S C -0.542 173.926 174.600 -0.219 0.000 1.099 124 S CA -0.722 57.361 58.200 -0.196 0.000 0.913 124 S CB 2.004 65.113 63.200 -0.152 0.000 1.085 124 S HN 1.234 nan 8.310 nan 0.000 0.480 125 C N -0.101 119.101 119.300 -0.164 0.000 3.239 125 C HA 0.625 5.084 4.460 -0.002 0.000 0.317 125 C C 1.266 176.190 174.990 -0.110 0.000 1.310 125 C CA -0.660 58.233 59.018 -0.209 0.000 1.371 125 C CB 0.623 28.022 27.740 -0.569 0.000 1.714 125 C HN 1.051 nan 8.230 nan 0.000 0.473 126 E N 0.850 121.026 120.200 -0.039 0.000 2.058 126 E HA -0.140 4.208 4.350 -0.002 0.000 0.194 126 E C 0.050 176.664 176.600 0.023 0.000 0.997 126 E CA 1.413 57.819 56.400 0.010 0.000 0.801 126 E CB 0.090 29.821 29.700 0.050 0.000 0.746 126 E HN 0.694 nan 8.360 nan 0.000 0.450 127 N N -0.911 117.812 118.700 0.039 0.000 2.342 127 N HA 0.243 4.982 4.740 -0.002 0.000 0.293 127 N C -1.114 174.405 175.510 0.015 0.000 1.026 127 N CA -0.131 52.961 53.050 0.070 0.000 0.857 127 N CB 1.891 40.466 38.487 0.147 0.000 1.256 127 N HN -0.025 nan 8.380 nan 0.000 0.484 128 A N 1.657 124.516 122.820 0.064 0.000 3.051 128 A HA 0.141 4.460 4.320 -0.002 0.000 0.257 128 A C -0.506 177.128 177.584 0.084 0.000 1.785 128 A CA -0.023 52.052 52.037 0.063 0.000 1.420 128 A CB -0.614 18.502 19.000 0.192 0.000 1.063 128 A HN 0.471 nan 8.150 nan 0.000 0.630 129 D N 1.727 122.169 120.400 0.069 0.000 2.346 129 D HA 0.505 5.144 4.640 -0.002 0.000 0.255 129 D C -0.686 175.741 176.300 0.212 0.000 1.276 129 D CA 0.070 54.167 54.000 0.161 0.000 0.941 129 D CB 1.191 42.104 40.800 0.188 0.000 1.199 129 D HN 0.580 nan 8.370 nan 0.000 0.537 130 L N -1.452 119.864 121.223 0.154 0.000 2.921 130 L HA 0.542 4.880 4.340 -0.002 0.000 0.261 130 L C -2.039 174.924 176.870 0.154 0.000 0.984 130 L CA -1.003 53.935 54.840 0.163 0.000 0.951 130 L CB 2.407 44.480 42.059 0.022 0.000 1.495 130 L HN -0.235 nan 8.230 nan 0.000 0.414 131 D N 2.361 122.859 120.400 0.164 0.000 2.217 131 D HA 0.647 5.286 4.640 -0.002 0.000 0.243 131 D C -0.677 175.672 176.300 0.081 0.000 1.054 131 D CA 0.067 54.130 54.000 0.105 0.000 0.838 131 D CB 2.776 43.651 40.800 0.126 0.000 1.162 131 D HN 0.502 nan 8.370 nan 0.000 0.472 132 I N 2.436 123.052 120.570 0.076 0.000 2.362 132 I HA 0.217 4.386 4.170 -0.002 0.000 0.289 132 I C -0.651 175.493 176.117 0.044 0.000 0.994 132 I CA -0.864 60.475 61.300 0.064 0.000 1.158 132 I CB 0.895 39.005 38.000 0.183 0.000 1.315 132 I HN 0.152 nan 8.210 nan 0.000 0.451 133 Y N 5.294 125.697 120.300 0.172 0.000 2.341 133 Y HA 0.390 4.938 4.550 -0.002 0.000 0.340 133 Y C 0.154 176.182 175.900 0.212 0.000 0.997 133 Y CA -0.673 57.579 58.100 0.253 0.000 1.149 133 Y CB 1.463 40.141 38.460 0.363 0.000 1.171 133 Y HN 0.222 nan 8.280 nan 0.000 0.494 134 V N 6.086 126.194 119.914 0.324 0.000 2.427 134 V HA 0.401 4.520 4.120 -0.002 0.000 0.286 134 V C -0.052 176.207 176.094 0.275 0.000 1.034 134 V CA -0.761 61.690 62.300 0.253 0.000 0.893 134 V CB 1.246 33.130 31.823 0.102 0.000 0.982 134 V HN 0.589 nan 8.190 nan 0.000 0.452 135 I N 4.139 124.882 120.570 0.288 0.000 2.466 135 I HA 0.471 4.640 4.170 -0.002 0.000 0.289 135 I C -0.408 175.851 176.117 0.236 0.000 1.026 135 I CA -0.666 60.785 61.300 0.251 0.000 1.078 135 I CB 2.115 40.276 38.000 0.268 0.000 1.249 135 I HN 0.497 nan 8.210 nan 0.000 0.429 136 E N 4.256 124.567 120.200 0.185 0.000 2.214 136 E HA 0.771 5.119 4.350 -0.002 0.000 0.274 136 E C -0.128 176.540 176.600 0.112 0.000 0.977 136 E CA -0.460 56.041 56.400 0.169 0.000 0.827 136 E CB 2.488 32.271 29.700 0.138 0.000 1.130 136 E HN 0.857 nan 8.360 nan 0.000 0.394 137 G N 0.767 109.625 108.800 0.097 0.000 2.601 137 G HA2 0.164 4.123 3.960 -0.002 0.000 0.291 137 G HA3 0.164 4.123 3.960 -0.002 0.000 0.291 137 G C 0.008 174.928 174.900 0.034 0.000 1.456 137 G CA -0.600 44.527 45.100 0.045 0.000 0.804 137 G HN 0.360 nan 8.290 nan 0.000 0.499 138 E N -0.519 119.684 120.200 0.005 0.000 2.274 138 E HA -0.007 4.342 4.350 -0.002 0.000 0.194 138 E C 0.745 177.344 176.600 -0.002 0.000 0.996 138 E CA 1.350 57.754 56.400 0.007 0.000 0.840 138 E CB -0.016 29.681 29.700 -0.005 0.000 0.772 138 E HN 0.555 nan 8.360 nan 0.000 0.491 139 N N -2.426 116.252 118.700 -0.036 0.000 3.261 139 N HA 0.232 4.971 4.740 -0.002 0.000 0.248 139 N C 0.057 175.472 175.510 -0.159 0.000 1.498 139 N CA -0.030 52.976 53.050 -0.073 0.000 0.884 139 N CB 0.374 38.813 38.487 -0.079 0.000 1.428 139 N HN -0.155 nan 8.380 nan 0.000 0.517 140 A N -0.681 121.972 122.820 -0.279 0.000 1.858 140 A HA -0.126 4.192 4.320 -0.002 0.000 0.216 140 A C 1.763 178.948 177.584 -0.665 0.000 1.190 140 A CA 1.685 53.447 52.037 -0.459 0.000 0.617 140 A CB -1.410 17.226 19.000 -0.608 0.000 0.827 140 A HN 0.664 nan 8.150 nan 0.000 0.443 141 Y N 1.353 120.847 120.300 -1.343 0.000 2.069 141 Y HA -0.288 4.261 4.550 -0.002 0.000 0.278 141 Y C 2.102 177.793 175.900 -0.348 0.000 1.175 141 Y CA 1.864 59.394 58.100 -0.951 0.000 1.134 141 Y CB -0.842 37.230 38.460 -0.645 0.000 0.965 141 Y HN 0.401 nan 8.280 nan 0.000 0.498 142 D N 0.042 120.284 120.400 -0.263 0.000 2.103 142 D HA -0.237 4.401 4.640 -0.002 0.000 0.190 142 D C 2.492 178.727 176.300 -0.108 0.000 0.997 142 D CA 2.070 55.940 54.000 -0.216 0.000 0.833 142 D CB -0.525 40.192 40.800 -0.138 0.000 0.961 142 D HN 0.450 nan 8.370 nan 0.000 0.447 143 I N 0.383 120.922 120.570 -0.053 0.000 2.194 143 I HA -0.276 3.892 4.170 -0.002 0.000 0.246 143 I C 2.501 178.721 176.117 0.172 0.000 1.093 143 I CA 0.638 61.975 61.300 0.062 0.000 1.355 143 I CB -0.241 37.796 38.000 0.061 0.000 1.046 143 I HN -0.070 nan 8.210 nan 0.000 0.413 144 V N 0.926 120.940 119.914 0.166 0.000 2.255 144 V HA -0.312 3.807 4.120 -0.002 0.000 0.247 144 V C 2.420 178.621 176.094 0.177 0.000 1.051 144 V CA 1.914 64.400 62.300 0.310 0.000 1.018 144 V CB -0.687 31.354 31.823 0.363 0.000 0.641 144 V HN 0.403 nan 8.190 nan 0.000 0.445 145 K N -0.171 120.253 120.400 0.040 0.000 2.147 145 K HA -0.202 4.117 4.320 -0.002 0.000 0.205 145 K C 2.195 178.762 176.600 -0.056 0.000 1.049 145 K CA 1.478 57.734 56.287 -0.052 0.000 0.936 145 K CB -0.191 32.185 32.500 -0.207 0.000 0.722 145 K HN 0.646 nan 8.250 nan 0.000 0.446 146 Q N -0.299 119.489 119.800 -0.020 0.000 2.123 146 Q HA -0.120 4.218 4.340 -0.002 0.000 0.199 146 Q C 1.985 177.962 176.000 -0.039 0.000 0.966 146 Q CA 0.986 56.775 55.803 -0.024 0.000 0.845 146 Q CB -0.265 28.483 28.738 0.015 0.000 0.907 146 Q HN 0.244 nan 8.270 nan 0.000 0.439 147 F N 2.360 122.200 119.950 -0.184 0.000 2.146 147 F HA -0.084 4.442 4.527 -0.002 0.000 0.298 147 F C 2.177 177.747 175.800 -0.384 0.000 1.096 147 F CA 1.112 58.883 58.000 -0.382 0.000 1.275 147 F CB 0.076 38.645 39.000 -0.718 0.000 1.008 147 F HN -0.131 nan 8.300 nan 0.000 0.480 148 R N 0.551 120.918 120.500 -0.220 0.000 2.170 148 R HA -0.191 4.147 4.340 -0.002 0.000 0.242 148 R C 2.394 178.520 176.300 -0.290 0.000 1.145 148 R CA 1.401 57.333 56.100 -0.280 0.000 0.984 148 R CB -0.947 29.280 30.300 -0.122 0.000 0.869 148 R HN 0.419 nan 8.270 nan 0.000 0.455 149 R N 1.158 121.514 120.500 -0.241 0.000 2.062 149 R HA -0.074 4.264 4.340 -0.002 0.000 0.229 149 R C 2.080 178.229 176.300 -0.252 0.000 1.128 149 R CA 1.735 57.714 56.100 -0.202 0.000 0.960 149 R CB -0.225 29.990 30.300 -0.141 0.000 0.855 149 R HN 0.152 nan 8.270 nan 0.000 0.432 150 V N 0.269 119.983 119.914 -0.333 0.000 2.871 150 V HA -0.030 4.089 4.120 -0.002 0.000 0.256 150 V C 2.070 177.902 176.094 -0.437 0.000 1.082 150 V CA 1.326 63.421 62.300 -0.341 0.000 1.105 150 V CB -0.728 30.908 31.823 -0.311 0.000 0.713 150 V HN 0.469 nan 8.190 nan 0.000 0.473 151 I N -0.868 119.340 120.570 -0.604 0.000 3.793 151 I HA 0.681 4.849 4.170 -0.002 0.000 0.315 151 I C 0.947 176.937 176.117 -0.210 0.000 1.275 151 I CA 0.374 61.351 61.300 -0.538 0.000 1.214 151 I CB -0.787 36.658 38.000 -0.926 0.000 1.018 151 I HN 0.424 nan 8.210 nan 0.000 0.439 152 G N 2.334 111.013 108.800 -0.202 0.000 2.767 152 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.686 152 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.686 152 G C -0.227 174.590 174.900 -0.138 0.000 1.213 152 G CA -0.278 44.724 45.100 -0.162 0.000 0.803 152 G HN 0.781 nan 8.290 nan 0.000 0.603 153 R N 0.865 121.270 120.500 -0.159 0.000 2.697 153 R HA 0.334 4.673 4.340 -0.002 0.000 0.265 153 R C 0.896 177.080 176.300 -0.193 0.000 1.009 153 R CA 0.586 56.592 56.100 -0.156 0.000 1.099 153 R CB 0.105 30.317 30.300 -0.146 0.000 0.965 153 R HN 0.649 nan 8.270 nan 0.000 0.428 154 S N 3.305 118.925 115.700 -0.135 0.000 2.564 154 S HA -0.033 4.436 4.470 -0.002 0.000 0.278 154 S C -0.746 173.817 174.600 -0.062 0.000 1.333 154 S CA -0.459 57.688 58.200 -0.087 0.000 1.048 154 S CB 0.387 63.558 63.200 -0.049 0.000 0.900 154 S HN 0.542 nan 8.310 nan 0.000 0.505 155 Y N 3.133 123.359 120.300 -0.124 0.000 2.996 155 Y HA -0.035 4.514 4.550 -0.002 0.000 0.347 155 Y C -0.483 175.464 175.900 0.078 0.000 1.276 155 Y CA 0.192 58.283 58.100 -0.015 0.000 1.601 155 Y CB -0.287 38.213 38.460 0.067 0.000 1.193 155 Y HN 0.474 nan 8.280 nan 0.000 0.582 156 I N 9.911 130.195 120.570 -0.477 0.000 2.354 156 I HA 0.340 4.509 4.170 -0.002 0.000 0.292 156 I C -2.066 173.558 176.117 -0.822 0.000 0.989 156 I CA -2.059 58.944 61.300 -0.494 0.000 1.188 156 I CB 1.533 39.322 38.000 -0.351 0.000 1.342 156 I HN 0.561 nan 8.210 nan 0.000 0.457 157 P HA 0.374 nan 4.420 nan 0.000 0.285 157 P C -2.764 174.338 177.300 -0.330 0.000 1.269 157 P CA -2.283 60.407 63.100 -0.683 0.000 0.844 157 P CB 0.503 31.718 31.700 -0.809 0.000 1.094 158 P HA 0.018 nan 4.420 nan 0.000 0.267 158 P C 0.963 178.024 177.300 -0.398 0.000 1.200 158 P CA 0.039 62.901 63.100 -0.396 0.000 0.772 158 P CB 0.850 32.144 31.700 -0.677 0.000 0.855 159 K N 1.999 122.220 120.400 -0.298 0.000 2.152 159 K HA -0.169 4.149 4.320 -0.002 0.000 0.206 159 K C 1.834 178.275 176.600 -0.265 0.000 1.048 159 K CA 1.550 57.548 56.287 -0.481 0.000 0.933 159 K CB -0.462 31.575 32.500 -0.772 0.000 0.721 159 K HN 0.509 nan 8.250 nan 0.000 0.447 160 F N -0.234 119.635 119.950 -0.135 0.000 2.269 160 F HA 0.030 4.555 4.527 -0.002 0.000 0.301 160 F C 1.833 177.609 175.800 -0.039 0.000 1.082 160 F CA 0.671 58.616 58.000 -0.092 0.000 1.360 160 F CB -1.005 37.931 39.000 -0.107 0.000 1.041 160 F HN -0.107 nan 8.300 nan 0.000 0.512 161 A N -0.121 122.291 122.820 -0.680 0.000 2.186 161 A HA -0.111 4.208 4.320 -0.002 0.000 0.219 161 A C 1.723 179.246 177.584 -0.101 0.000 1.159 161 A CA 1.125 52.944 52.037 -0.363 0.000 0.680 161 A CB -1.673 16.990 19.000 -0.562 0.000 0.787 161 A HN 0.519 nan 8.150 nan 0.000 0.467 162 F N -0.346 119.493 119.950 -0.186 0.000 2.765 162 F HA 0.243 4.769 4.527 -0.002 0.000 0.302 162 F C 1.758 177.430 175.800 -0.212 0.000 1.111 162 F CA -0.016 57.890 58.000 -0.157 0.000 1.359 162 F CB 0.088 38.971 39.000 -0.194 0.000 1.097 162 F HN 0.264 nan 8.300 nan 0.000 0.577 163 G N -0.430 108.347 108.800 -0.039 0.000 2.563 163 G HA2 0.153 4.111 3.960 -0.002 0.000 0.283 163 G HA3 0.153 4.111 3.960 -0.002 0.000 0.283 163 G C -0.964 173.949 174.900 0.021 0.000 1.309 163 G CA -0.436 44.574 45.100 -0.150 0.000 1.022 163 G HN 0.026 nan 8.290 nan 0.000 0.501 164 F N -0.054 119.946 119.950 0.083 0.000 2.382 164 F HA 0.613 5.139 4.527 -0.002 0.000 0.331 164 F C 0.527 176.407 175.800 0.134 0.000 1.121 164 F CA -0.065 58.022 58.000 0.145 0.000 1.183 164 F CB 1.293 40.468 39.000 0.290 0.000 1.207 164 F HN 0.577 nan 8.300 nan 0.000 0.555 165 G N 2.963 111.253 108.800 -0.849 0.000 2.672 165 G HA2 0.546 4.505 3.960 -0.002 0.000 0.292 165 G HA3 0.546 4.505 3.960 -0.002 0.000 0.292 165 G C -2.208 172.261 174.900 -0.718 0.000 1.375 165 G CA -0.809 43.960 45.100 -0.551 0.000 0.890 165 G HN 0.880 nan 8.290 nan 0.000 0.476 166 Q N -1.181 118.504 119.800 -0.192 0.000 2.418 166 Q HA 0.811 5.149 4.340 -0.002 0.000 0.282 166 Q C -0.722 175.478 176.000 0.334 0.000 1.044 166 Q CA 0.034 55.856 55.803 0.032 0.000 0.813 166 Q CB 1.648 30.402 28.738 0.026 0.000 1.428 166 Q HN 1.619 nan 8.270 nan 0.000 0.402 167 S N 1.026 116.940 115.700 0.357 0.000 2.595 167 S HA 0.899 5.368 4.470 -0.002 0.000 0.270 167 S C -1.442 173.057 174.600 -0.169 0.000 1.145 167 S CA -0.886 57.571 58.200 0.428 0.000 0.825 167 S CB 1.401 nan 63.200 nan 0.000 1.107 167 S HN 0.476 nan 8.310 nan 0.000 0.461 168 R N 0.655 120.844 120.500 -0.518 0.000 2.515 168 R HA 0.398 4.737 4.340 -0.002 0.000 0.291 168 R C -1.733 174.371 176.300 -0.326 0.000 1.046 168 R CA -0.784 54.855 56.100 -0.768 0.000 0.914 168 R CB 0.770 30.190 30.300 -1.467 0.000 1.191 168 R HN 0.779 nan 8.270 nan 0.000 0.435 169 W N 4.191 125.297 121.300 -0.323 0.000 2.469 169 W HA 0.410 5.068 4.660 -0.002 0.000 0.321 169 W C 0.711 177.173 176.519 -0.095 0.000 1.415 169 W CA 1.101 58.414 57.345 -0.053 0.000 1.308 169 W CB 0.016 29.479 29.460 0.005 0.000 1.368 169 W HN 0.823 nan 8.180 nan 0.000 0.546 170 G N 4.688 113.605 108.800 0.195 0.000 3.180 170 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.197 170 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.197 170 G C -0.205 174.804 174.900 0.183 0.000 1.149 170 G CA -0.416 44.691 45.100 0.012 0.000 0.847 170 G HN 0.302 nan 8.290 nan 0.000 0.469 171 Y N 1.951 122.292 120.300 0.067 0.000 2.865 171 Y HA 0.382 4.931 4.550 -0.002 0.000 0.338 171 Y C 1.722 177.734 175.900 0.187 0.000 1.269 171 Y CA 1.191 59.259 58.100 -0.055 0.000 1.585 171 Y CB 0.875 39.088 38.460 -0.411 0.000 1.224 171 Y HN 0.320 nan 8.280 nan 0.000 0.554 172 T N -0.786 113.979 114.554 0.352 0.000 3.092 172 T HA 0.115 4.464 4.350 -0.002 0.000 0.273 172 T C 0.161 175.007 174.700 0.243 0.000 0.898 172 T CA 0.561 62.889 62.100 0.380 0.000 0.868 172 T CB -0.161 68.834 68.868 0.211 0.000 1.228 172 T HN 0.620 nan 8.240 nan 0.000 0.555 173 T N -0.543 114.098 114.554 0.145 0.000 2.924 173 T HA 0.556 4.905 4.350 -0.002 0.000 0.291 173 T C 0.800 175.473 174.700 -0.045 0.000 1.045 173 T CA -0.732 61.293 62.100 -0.126 0.000 1.015 173 T CB 2.145 70.942 68.868 -0.118 0.000 1.103 173 T HN -0.021 nan 8.240 nan 0.000 0.496 174 K N 0.268 120.418 120.400 -0.416 0.000 2.189 174 K HA -0.210 4.109 4.320 -0.002 0.000 0.207 174 K C 2.126 178.731 176.600 0.007 0.000 1.046 174 K CA 1.969 58.009 56.287 -0.411 0.000 0.928 174 K CB -0.035 32.121 32.500 -0.574 0.000 0.720 174 K HN 0.817 nan 8.250 nan 0.000 0.458 175 E N 0.471 120.659 120.200 -0.021 0.000 2.112 175 E HA -0.182 4.166 4.350 -0.002 0.000 0.190 175 E C 1.092 177.684 176.600 -0.014 0.000 0.979 175 E CA 1.016 57.419 56.400 0.006 0.000 0.814 175 E CB 0.154 29.836 29.700 -0.029 0.000 0.762 175 E HN 0.231 nan 8.360 nan 0.000 0.460 176 D N 0.229 120.589 120.400 -0.066 0.000 2.092 176 D HA -0.171 4.468 4.640 -0.002 0.000 0.193 176 D C 1.750 177.776 176.300 -0.456 0.000 0.994 176 D CA 1.185 55.001 54.000 -0.307 0.000 0.828 176 D CB -0.499 40.066 40.800 -0.390 0.000 0.963 176 D HN 0.252 nan 8.370 nan 0.000 0.450 177 F N 0.846 120.722 119.950 -0.124 0.000 2.186 177 F HA 0.000 4.526 4.527 -0.002 0.000 0.299 177 F C 2.582 178.424 175.800 0.069 0.000 1.090 177 F CA 0.721 58.725 58.000 0.006 0.000 1.307 177 F CB -0.176 39.032 39.000 0.347 0.000 1.019 177 F HN -0.184 nan 8.300 nan 0.000 0.489 178 R N 0.130 120.810 120.500 0.300 0.000 2.120 178 R HA -0.115 4.224 4.340 -0.002 0.000 0.234 178 R C 2.391 178.739 176.300 0.081 0.000 1.123 178 R CA 1.077 57.291 56.100 0.189 0.000 0.975 178 R CB -0.650 29.757 30.300 0.179 0.000 0.866 178 R HN 0.281 nan 8.270 nan 0.000 0.446 179 A N 0.492 123.324 122.820 0.021 0.000 2.015 179 A HA -0.079 4.240 4.320 -0.002 0.000 0.219 179 A C 2.237 179.840 177.584 0.033 0.000 1.163 179 A CA 1.069 53.108 52.037 0.002 0.000 0.646 179 A CB -0.225 18.755 19.000 -0.033 0.000 0.806 179 A HN 0.098 nan 8.150 nan 0.000 0.448 180 V N -0.152 119.771 119.914 0.015 0.000 2.244 180 V HA -0.205 3.914 4.120 -0.002 0.000 0.244 180 V C 3.048 179.253 176.094 0.185 0.000 1.042 180 V CA 1.748 64.129 62.300 0.135 0.000 1.006 180 V CB -1.486 30.390 31.823 0.088 0.000 0.641 180 V HN 0.591 nan 8.190 nan 0.000 0.446 181 A N 0.427 123.309 122.820 0.103 0.000 1.881 181 A HA -0.395 3.924 4.320 -0.002 0.000 0.219 181 A C 2.351 179.987 177.584 0.087 0.000 1.215 181 A CA 2.980 55.062 52.037 0.074 0.000 0.648 181 A CB -0.711 18.311 19.000 0.037 0.000 0.832 181 A HN 0.582 nan 8.150 nan 0.000 0.455 182 K N -0.945 119.496 120.400 0.068 0.000 2.057 182 K HA -0.072 4.247 4.320 -0.002 0.000 0.206 182 K C 2.061 178.687 176.600 0.044 0.000 1.050 182 K CA 1.497 57.808 56.287 0.039 0.000 0.935 182 K CB -0.648 31.867 32.500 0.026 0.000 0.715 182 K HN 0.376 nan 8.250 nan 0.000 0.439 183 G N -0.325 108.520 108.800 0.075 0.000 2.450 183 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.220 183 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.220 183 G C 1.077 175.985 174.900 0.012 0.000 1.130 183 G CA 0.900 46.021 45.100 0.035 0.000 0.760 183 G HN 0.332 nan 8.290 nan 0.000 0.557 184 Y N 0.030 120.333 120.300 0.005 0.000 2.262 184 Y HA 0.203 4.752 4.550 -0.002 0.000 0.295 184 Y C 3.023 178.894 175.900 -0.049 0.000 1.121 184 Y CA 0.660 58.773 58.100 0.022 0.000 1.144 184 Y CB 0.102 38.613 38.460 0.086 0.000 1.043 184 Y HN -0.075 nan 8.280 nan 0.000 0.528 185 R N 0.616 121.175 120.500 0.097 0.000 2.075 185 R HA -0.117 4.222 4.340 -0.002 0.000 0.232 185 R C 1.892 178.057 176.300 -0.226 0.000 1.126 185 R CA 1.251 57.320 56.100 -0.051 0.000 0.963 185 R CB -0.525 29.754 30.300 -0.035 0.000 0.858 185 R HN 0.512 nan 8.270 nan 0.000 0.435 186 E N 0.591 120.696 120.200 -0.158 0.000 2.085 186 E HA -0.130 4.219 4.350 -0.002 0.000 0.194 186 E C 1.181 177.621 176.600 -0.266 0.000 0.994 186 E CA 0.863 57.147 56.400 -0.195 0.000 0.801 186 E CB -0.045 29.607 29.700 -0.081 0.000 0.743 186 E HN 0.315 nan 8.360 nan 0.000 0.453 187 N N 0.106 118.703 118.700 -0.171 0.000 2.336 187 N HA -0.021 4.717 4.740 -0.002 0.000 0.189 187 N C -0.621 174.915 175.510 0.043 0.000 1.113 187 N CA 0.334 53.354 53.050 -0.050 0.000 0.858 187 N CB 0.244 38.694 38.487 -0.062 0.000 0.970 187 N HN 0.240 nan 8.380 nan 0.000 0.471 188 H N -0.890 118.181 119.070 0.001 0.000 2.862 188 H HA -0.124 4.430 4.556 -0.002 0.000 0.290 188 H C -0.435 174.888 175.328 -0.008 0.000 1.211 188 H CA 0.339 56.384 56.048 -0.005 0.000 1.140 188 H CB -2.171 27.580 29.762 -0.017 0.000 1.341 188 H HN 0.258 nan 8.280 nan 0.000 0.392 189 I N 2.138 122.756 120.570 0.079 0.000 2.337 189 I HA 0.203 4.371 4.170 -0.002 0.000 0.291 189 I C -1.816 174.389 176.117 0.146 0.000 1.046 189 I CA -1.913 59.454 61.300 0.113 0.000 1.324 189 I CB 0.793 38.841 38.000 0.080 0.000 1.409 189 I HN -0.082 nan 8.210 nan 0.000 0.494 190 P HA 0.292 nan 4.420 nan 0.000 0.269 190 P C -0.544 176.737 177.300 -0.031 0.000 1.215 190 P CA -0.030 62.848 63.100 -0.370 0.000 0.780 190 P CB 1.151 32.144 31.700 -1.178 0.000 0.898 191 I N 0.362 120.944 120.570 0.021 0.000 2.714 191 I HA 0.153 4.322 4.170 -0.002 0.000 0.290 191 I C -0.888 175.327 176.117 0.162 0.000 1.663 191 I CA -0.260 61.191 61.300 0.251 0.000 1.011 191 I CB 2.114 40.130 38.000 0.027 0.000 1.462 191 I HN 0.200 nan 8.210 nan 0.000 0.476 192 D N 5.687 126.185 120.400 0.164 0.000 2.489 192 D HA 0.330 4.969 4.640 -0.002 0.000 0.231 192 D C -0.438 175.816 176.300 -0.076 0.000 1.114 192 D CA 0.509 54.553 54.000 0.073 0.000 0.842 192 D CB 0.975 41.890 40.800 0.191 0.000 1.133 192 D HN 0.369 nan 8.370 nan 0.000 0.506 193 M N 1.111 120.628 119.600 -0.139 0.000 2.446 193 M HA 0.430 4.909 4.480 -0.002 0.000 0.294 193 M C -1.174 174.943 176.300 -0.305 0.000 1.158 193 M CA -0.395 54.734 55.300 -0.285 0.000 0.899 193 M CB 3.551 35.917 32.600 -0.389 0.000 1.687 193 M HN -0.279 nan 8.290 nan 0.000 0.455 194 I N 2.441 122.849 120.570 -0.269 0.000 2.418 194 I HA 0.359 4.527 4.170 -0.002 0.000 0.287 194 I C -1.275 174.800 176.117 -0.070 0.000 1.008 194 I CA -0.802 60.465 61.300 -0.055 0.000 1.104 194 I CB 1.256 39.358 38.000 0.169 0.000 1.264 194 I HN 0.584 nan 8.210 nan 0.000 0.438 195 Y N 5.952 126.367 120.300 0.192 0.000 2.377 195 Y HA 0.324 4.873 4.550 -0.002 0.000 0.330 195 Y C 0.469 176.692 175.900 0.537 0.000 1.108 195 Y CA -0.190 58.045 58.100 0.224 0.000 1.308 195 Y CB 0.877 39.270 38.460 -0.112 0.000 1.216 195 Y HN 0.382 nan 8.280 nan 0.000 0.518 196 M N 3.843 123.844 119.600 0.668 0.000 2.061 196 M HA 0.187 4.666 4.480 -0.002 0.000 0.346 196 M C -0.462 176.257 176.300 0.698 0.000 1.112 196 M CA -0.425 55.270 55.300 0.659 0.000 1.021 196 M CB 0.673 33.339 32.600 0.110 0.000 1.530 196 M HN 0.655 nan 8.290 nan 0.000 0.437 197 D N 2.287 123.121 120.400 0.724 0.000 2.440 197 D HA 0.210 4.849 4.640 -0.002 0.000 0.269 197 D C 1.339 177.850 176.300 0.352 0.000 1.249 197 D CA -0.155 54.116 54.000 0.452 0.000 1.055 197 D CB 0.900 42.002 40.800 0.503 0.000 1.104 197 D HN 0.715 nan 8.370 nan 0.000 0.561 198 I N -1.674 118.930 120.570 0.057 0.000 2.700 198 I HA -0.154 4.015 4.170 -0.002 0.000 0.261 198 I C 1.004 177.162 176.117 0.067 0.000 1.219 198 I CA 0.971 62.246 61.300 -0.042 0.000 1.463 198 I CB -0.179 37.651 38.000 -0.282 0.000 1.092 198 I HN 0.023 nan 8.210 nan 0.000 0.452 199 D N 1.348 121.896 120.400 0.246 0.000 2.264 199 D HA -0.184 4.455 4.640 -0.002 0.000 0.208 199 D C 1.968 178.334 176.300 0.110 0.000 0.966 199 D CA 1.438 55.547 54.000 0.182 0.000 0.864 199 D CB -0.274 40.705 40.800 0.298 0.000 0.933 199 D HN 0.763 nan 8.370 nan 0.000 0.499 200 Y N -0.120 120.291 120.300 0.185 0.000 2.571 200 Y HA 0.155 4.703 4.550 -0.002 0.000 0.294 200 Y C 0.967 176.857 175.900 -0.017 0.000 1.141 200 Y CA -0.204 57.992 58.100 0.159 0.000 1.308 200 Y CB -0.503 37.977 38.460 0.033 0.000 1.002 200 Y HN -0.207 nan 8.280 nan 0.000 0.551 201 M N 1.557 120.673 119.600 -0.806 0.000 2.226 201 M HA 0.068 4.547 4.480 -0.002 0.000 0.324 201 M C -0.010 176.071 176.300 -0.366 0.000 1.112 201 M CA -0.315 54.601 55.300 -0.640 0.000 1.176 201 M CB 0.651 32.885 32.600 -0.610 0.000 1.430 201 M HN 0.108 nan 8.290 nan 0.000 0.462 202 Q N 2.283 121.917 119.800 -0.277 0.000 2.286 202 Q HA 0.002 4.341 4.340 -0.002 0.000 0.267 202 Q C -0.782 175.016 176.000 -0.336 0.000 1.028 202 Q CA 0.528 56.182 55.803 -0.249 0.000 0.901 202 Q CB 0.115 28.745 28.738 -0.179 0.000 1.183 202 Q HN 0.513 nan 8.270 nan 0.000 0.392 203 D N 5.363 125.536 120.400 -0.378 0.000 2.813 203 D HA -0.273 4.365 4.640 -0.002 0.000 0.218 203 D C -0.604 175.482 176.300 -0.355 0.000 1.240 203 D CA 0.977 54.720 54.000 -0.428 0.000 0.644 203 D CB -1.042 39.622 40.800 -0.228 0.000 0.966 203 D HN 0.748 nan 8.370 nan 0.000 0.398 204 F N -2.783 117.060 119.950 -0.180 0.000 3.100 204 F HA -0.300 4.226 4.527 -0.002 0.000 0.283 204 F C 0.832 176.484 175.800 -0.248 0.000 0.900 204 F CA 0.785 58.666 58.000 -0.198 0.000 1.010 204 F CB -2.150 36.802 39.000 -0.080 0.000 1.029 204 F HN 0.076 nan 8.300 nan 0.000 0.637 205 K N 0.738 120.990 120.400 -0.247 0.000 2.234 205 K HA 0.304 4.623 4.320 -0.002 0.000 0.277 205 K C -0.029 176.437 176.600 -0.224 0.000 1.038 205 K CA -0.882 55.207 56.287 -0.330 0.000 0.888 205 K CB 0.634 32.639 32.500 -0.826 0.000 1.091 205 K HN -0.048 nan 8.250 nan 0.000 0.467 206 D N 3.014 123.332 120.400 -0.137 0.000 2.581 206 D HA -0.113 4.526 4.640 -0.002 0.000 0.238 206 D C -0.078 176.027 176.300 -0.324 0.000 1.145 206 D CA 0.879 54.610 54.000 -0.448 0.000 0.866 206 D CB -0.095 40.373 40.800 -0.553 0.000 1.151 206 D HN 0.469 nan 8.370 nan 0.000 0.500 207 F N -1.096 118.807 119.950 -0.079 0.000 3.023 207 F HA -0.241 4.284 4.527 -0.002 0.000 0.297 207 F C 0.750 176.266 175.800 -0.474 0.000 0.858 207 F CA 0.536 58.437 58.000 -0.165 0.000 1.222 207 F CB -2.623 36.170 39.000 -0.345 0.000 1.263 207 F HN 0.298 nan 8.300 nan 0.000 0.565 208 T N -2.156 112.365 114.554 -0.055 0.000 2.906 208 T HA 0.883 5.232 4.350 -0.002 0.000 0.295 208 T C -0.362 174.407 174.700 0.116 0.000 1.075 208 T CA -0.373 61.701 62.100 -0.042 0.000 1.005 208 T CB 2.647 71.437 68.868 -0.129 0.000 1.136 208 T HN 1.013 nan 8.240 nan 0.000 0.498 209 V N -0.209 119.794 119.914 0.149 0.000 2.769 209 V HA 0.601 4.719 4.120 -0.002 0.000 0.312 209 V C 0.153 176.265 176.094 0.030 0.000 1.061 209 V CA -1.244 61.060 62.300 0.007 0.000 0.931 209 V CB 1.721 33.361 31.823 -0.305 0.000 1.010 209 V HN 1.085 nan 8.190 nan 0.000 0.433 210 N N 2.518 121.270 118.700 0.086 0.000 2.374 210 N HA -0.034 4.705 4.740 -0.002 0.000 0.269 210 N C 0.970 176.535 175.510 0.090 0.000 1.310 210 N CA 0.565 53.662 53.050 0.079 0.000 0.877 210 N CB 0.731 39.306 38.487 0.147 0.000 1.096 210 N HN 0.898 nan 8.380 nan 0.000 0.484 211 E N 3.107 123.325 120.200 0.030 0.000 2.118 211 E HA -0.256 4.093 4.350 -0.002 0.000 0.195 211 E C 1.566 178.176 176.600 0.016 0.000 0.992 211 E CA 1.323 57.744 56.400 0.036 0.000 0.804 211 E CB 0.185 29.892 29.700 0.012 0.000 0.741 211 E HN 0.635 nan 8.360 nan 0.000 0.458 212 K N 0.344 120.731 120.400 -0.021 0.000 2.067 212 K HA -0.032 4.287 4.320 -0.002 0.000 0.203 212 K C 1.689 178.221 176.600 -0.114 0.000 1.048 212 K CA 0.917 57.171 56.287 -0.055 0.000 0.954 212 K CB 0.253 32.716 32.500 -0.062 0.000 0.737 212 K HN -0.032 nan 8.250 nan 0.000 0.444 213 N N -0.280 118.316 118.700 -0.173 0.000 2.415 213 N HA -0.010 4.729 4.740 -0.002 0.000 0.176 213 N C -0.437 174.599 175.510 -0.790 0.000 1.042 213 N CA 0.697 53.483 53.050 -0.440 0.000 0.902 213 N CB 0.417 38.634 38.487 -0.451 0.000 0.986 213 N HN 0.087 nan 8.380 nan 0.000 0.447 214 F N 0.826 120.759 119.950 -0.027 0.000 2.622 214 F HA 0.361 4.886 4.527 -0.002 0.000 0.338 214 F C -1.659 174.181 175.800 0.066 0.000 1.334 214 F CA -1.809 56.205 58.000 0.023 0.000 1.179 214 F CB 1.628 40.677 39.000 0.083 0.000 1.471 214 F HN -0.145 nan 8.300 nan 0.000 0.576 215 P HA -0.100 nan 4.420 nan 0.000 0.218 215 P C -0.057 177.341 177.300 0.163 0.000 1.149 215 P CA 1.404 64.576 63.100 0.120 0.000 0.817 215 P CB 0.562 32.295 31.700 0.054 0.000 0.785 216 D N -1.352 119.168 120.400 0.200 0.000 2.861 216 D HA 0.103 4.742 4.640 -0.002 0.000 0.357 216 D C 0.533 176.967 176.300 0.223 0.000 1.250 216 D CA -0.600 53.504 54.000 0.173 0.000 0.802 216 D CB -0.112 40.753 40.800 0.108 0.000 1.141 216 D HN -0.096 nan 8.370 nan 0.000 0.489 217 F N 2.584 122.597 119.950 0.105 0.000 2.069 217 F HA -0.063 4.463 4.527 -0.002 0.000 0.298 217 F C -0.879 174.942 175.800 0.035 0.000 1.113 217 F CA 1.100 59.155 58.000 0.092 0.000 1.214 217 F CB -0.948 38.063 39.000 0.018 0.000 0.978 217 F HN 0.111 nan 8.300 nan 0.000 0.474 218 P HA -0.222 nan 4.420 nan 0.000 0.217 218 P C 1.559 178.745 177.300 -0.190 0.000 1.148 218 P CA 1.979 64.964 63.100 -0.192 0.000 0.828 218 P CB -0.200 31.454 31.700 -0.076 0.000 0.783 219 E N -1.478 118.675 120.200 -0.079 0.000 2.047 219 E HA -0.182 4.167 4.350 -0.002 0.000 0.191 219 E C 1.810 178.369 176.600 -0.069 0.000 0.987 219 E CA 0.796 57.167 56.400 -0.049 0.000 0.799 219 E CB -0.509 29.204 29.700 0.022 0.000 0.752 219 E HN 0.102 nan 8.360 nan 0.000 0.449 220 F N 1.086 120.924 119.950 -0.186 0.000 2.202 220 F HA -0.183 4.342 4.527 -0.002 0.000 0.301 220 F C 1.968 177.557 175.800 -0.353 0.000 1.082 220 F CA 0.981 58.860 58.000 -0.202 0.000 1.313 220 F CB -0.126 38.830 39.000 -0.074 0.000 1.024 220 F HN -0.116 nan 8.300 nan 0.000 0.495 221 V N 0.074 119.620 119.914 -0.612 0.000 2.307 221 V HA -0.277 3.842 4.120 -0.002 0.000 0.245 221 V C 2.390 178.196 176.094 -0.479 0.000 1.045 221 V CA 2.097 64.000 62.300 -0.662 0.000 1.024 221 V CB -0.761 30.652 31.823 -0.683 0.000 0.651 221 V HN 0.185 nan 8.190 nan 0.000 0.449 222 K N 0.721 120.908 120.400 -0.355 0.000 2.103 222 K HA -0.244 4.074 4.320 -0.002 0.000 0.207 222 K C 2.150 178.586 176.600 -0.273 0.000 1.048 222 K CA 1.941 58.069 56.287 -0.265 0.000 0.930 222 K CB -0.342 32.047 32.500 -0.184 0.000 0.716 222 K HN 0.568 nan 8.250 nan 0.000 0.444 223 E N -0.758 119.254 120.200 -0.314 0.000 2.118 223 E HA -0.209 4.140 4.350 -0.002 0.000 0.195 223 E C 1.645 178.039 176.600 -0.343 0.000 0.992 223 E CA 1.398 57.624 56.400 -0.290 0.000 0.804 223 E CB 0.054 29.587 29.700 -0.280 0.000 0.741 223 E HN 0.286 nan 8.360 nan 0.000 0.458 224 M N 0.058 119.361 119.600 -0.495 0.000 2.325 224 M HA -0.023 4.456 4.480 -0.002 0.000 0.265 224 M C 2.255 178.360 176.300 -0.325 0.000 1.094 224 M CA 0.946 55.987 55.300 -0.431 0.000 1.161 224 M CB -0.611 31.652 32.600 -0.562 0.000 1.358 224 M HN -0.008 nan 8.290 nan 0.000 0.446 225 K N 0.769 120.967 120.400 -0.337 0.000 2.113 225 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 225 K C 1.346 177.814 176.600 -0.220 0.000 1.047 225 K CA 1.601 57.715 56.287 -0.287 0.000 0.928 225 K CB 0.054 32.382 32.500 -0.286 0.000 0.716 225 K HN 0.197 nan 8.250 nan 0.000 0.446 226 D N 0.640 120.923 120.400 -0.195 0.000 2.178 226 D HA -0.146 4.493 4.640 -0.002 0.000 0.201 226 D C 1.069 177.294 176.300 -0.125 0.000 0.980 226 D CA 1.165 55.079 54.000 -0.144 0.000 0.842 226 D CB 0.001 40.726 40.800 -0.125 0.000 0.948 226 D HN 0.398 nan 8.370 nan 0.000 0.472 227 Q N 0.589 120.307 119.800 -0.137 0.000 2.253 227 Q HA 0.027 4.365 4.340 -0.002 0.000 0.210 227 Q C -0.454 175.479 176.000 -0.113 0.000 0.907 227 Q CA -0.069 55.668 55.803 -0.110 0.000 0.948 227 Q CB 0.387 29.062 28.738 -0.105 0.000 1.033 227 Q HN 0.029 nan 8.270 nan 0.000 0.471 228 E N 0.107 120.226 120.200 -0.135 0.000 2.297 228 E HA -0.214 4.135 4.350 -0.002 0.000 0.228 228 E C -1.090 175.415 176.600 -0.158 0.000 1.213 228 E CA 0.846 57.161 56.400 -0.141 0.000 0.712 228 E CB -1.743 27.907 29.700 -0.084 0.000 1.202 228 E HN 0.422 nan 8.360 nan 0.000 0.376 229 L N 0.598 121.697 121.223 -0.207 0.000 2.343 229 L HA 0.417 4.756 4.340 -0.002 0.000 0.278 229 L C 0.682 177.367 176.870 -0.307 0.000 0.996 229 L CA -0.454 54.253 54.840 -0.222 0.000 0.831 229 L CB 1.549 43.493 42.059 -0.191 0.000 1.232 229 L HN -0.163 nan 8.230 nan 0.000 0.413 230 R N 3.879 124.167 120.500 -0.354 0.000 2.207 230 R HA 0.495 4.834 4.340 -0.002 0.000 0.334 230 R C -0.744 175.339 176.300 -0.362 0.000 1.013 230 R CA -0.681 55.156 56.100 -0.438 0.000 0.858 230 R CB 1.253 31.131 30.300 -0.702 0.000 1.094 230 R HN 0.519 nan 8.270 nan 0.000 0.457 231 L N 4.805 125.819 121.223 -0.349 0.000 2.410 231 L HA 0.196 4.534 4.340 -0.002 0.000 0.273 231 L C 0.080 176.785 176.870 -0.275 0.000 1.152 231 L CA -0.005 54.659 54.840 -0.293 0.000 0.855 231 L CB 0.588 42.451 42.059 -0.326 0.000 1.129 231 L HN 0.469 nan 8.230 nan 0.000 0.463 232 I N 4.850 125.294 120.570 -0.210 0.000 2.555 232 I HA 0.309 4.478 4.170 -0.002 0.000 0.275 232 I C -2.360 173.924 176.117 0.279 0.000 1.082 232 I CA -2.234 59.017 61.300 -0.082 0.000 1.167 232 I CB 0.767 38.624 38.000 -0.239 0.000 1.312 232 I HN 0.219 nan 8.210 nan 0.000 0.493 233 P HA 0.280 nan 4.420 nan 0.000 0.275 233 P C 0.176 177.551 177.300 0.124 0.000 1.227 233 P CA -0.229 62.888 63.100 0.028 0.000 0.781 233 P CB 1.412 33.018 31.700 -0.157 0.000 0.906 234 I N 3.176 123.648 120.570 -0.163 0.000 2.581 234 I HA 0.236 4.404 4.170 -0.002 0.000 0.288 234 I C -0.434 175.563 176.117 -0.199 0.000 1.047 234 I CA -0.201 60.645 61.300 -0.757 0.000 1.374 234 I CB 0.313 37.593 38.000 -1.201 0.000 1.423 234 I HN 0.106 nan 8.210 nan 0.000 0.549 235 I N 5.813 126.273 120.570 -0.183 0.000 2.545 235 I HA 0.412 4.581 4.170 -0.002 0.000 0.292 235 I C -0.963 175.133 176.117 -0.035 0.000 1.040 235 I CA -0.584 60.636 61.300 -0.133 0.000 1.068 235 I CB 1.683 39.613 38.000 -0.115 0.000 1.251 235 I HN 0.468 nan 8.210 nan 0.000 0.424 236 D N 3.412 123.807 120.400 -0.009 0.000 2.342 236 D HA 0.470 5.109 4.640 -0.002 0.000 0.243 236 D C 0.836 177.257 176.300 0.201 0.000 1.019 236 D CA -0.432 53.630 54.000 0.103 0.000 0.864 236 D CB 2.576 43.437 40.800 0.102 0.000 1.315 236 D HN 0.581 nan 8.370 nan 0.000 0.468 237 A N 2.165 125.134 122.820 0.248 0.000 1.892 237 A HA -0.017 4.301 4.320 -0.002 0.000 0.218 237 A C 1.317 179.151 177.584 0.416 0.000 1.188 237 A CA 1.654 53.892 52.037 0.334 0.000 0.631 237 A CB -0.770 18.483 19.000 0.421 0.000 0.822 237 A HN 0.533 nan 8.150 nan 0.000 0.447 238 G N -0.670 108.342 108.800 0.353 0.000 2.355 238 G HA2 0.458 4.417 3.960 -0.002 0.000 0.276 238 G HA3 0.458 4.417 3.960 -0.002 0.000 0.276 238 G C -0.598 174.358 174.900 0.093 0.000 1.198 238 G CA -0.237 44.963 45.100 0.167 0.000 0.876 238 G HN 0.222 nan 8.290 nan 0.000 0.478 239 V N 3.869 123.840 119.914 0.095 0.000 2.364 239 V HA 0.201 4.319 4.120 -0.002 0.000 0.272 239 V C 0.794 176.935 176.094 0.078 0.000 1.036 239 V CA -0.834 61.606 62.300 0.233 0.000 0.880 239 V CB 1.204 33.315 31.823 0.480 0.000 0.991 239 V HN 0.821 nan 8.190 nan 0.000 0.460 240 K N 4.135 124.626 120.400 0.151 0.000 2.489 240 K HA 0.156 4.475 4.320 -0.002 0.000 0.278 240 K C -0.460 176.049 176.600 -0.151 0.000 1.000 240 K CA -0.342 55.906 56.287 -0.065 0.000 1.012 240 K CB 0.782 33.210 32.500 -0.120 0.000 0.903 240 K HN 0.471 nan 8.250 nan 0.000 0.485 241 V N 4.987 124.644 119.914 -0.428 0.000 2.415 241 V HA 0.096 4.214 4.120 -0.002 0.000 0.267 241 V C 0.061 175.769 176.094 -0.643 0.000 1.042 241 V CA 0.401 62.257 62.300 -0.741 0.000 1.000 241 V CB 0.135 31.582 31.823 -0.627 0.000 1.015 241 V HN 0.825 nan 8.190 nan 0.000 0.478 242 E N 3.995 123.680 120.200 -0.860 0.000 2.349 242 E HA 0.222 4.571 4.350 -0.002 0.000 0.290 242 E C -0.776 175.699 176.600 -0.208 0.000 0.901 242 E CA -0.846 55.337 56.400 -0.361 0.000 0.800 242 E CB 1.276 30.898 29.700 -0.130 0.000 1.303 242 E HN 0.475 nan 8.360 nan 0.000 0.397 243 K N 1.145 121.498 120.400 -0.078 0.000 2.504 243 K HA -0.043 4.275 4.320 -0.002 0.000 0.278 243 K C 0.905 177.590 176.600 0.143 0.000 1.025 243 K CA 1.698 58.048 56.287 0.104 0.000 1.093 243 K CB 0.482 33.020 32.500 0.063 0.000 0.873 243 K HN 0.933 nan 8.250 nan 0.000 0.483 244 G N 3.073 111.996 108.800 0.206 0.000 2.189 244 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.267 244 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.267 244 G C -0.180 174.859 174.900 0.232 0.000 0.975 244 G CA 0.650 45.855 45.100 0.176 0.000 0.644 244 G HN 0.672 nan 8.290 nan 0.000 0.537 245 Y N 1.798 122.184 120.300 0.144 0.000 2.452 245 Y HA 0.590 5.139 4.550 -0.002 0.000 0.348 245 Y C 1.249 177.287 175.900 0.230 0.000 0.985 245 Y CA -0.729 57.454 58.100 0.137 0.000 1.214 245 Y CB 1.089 39.600 38.460 0.086 0.000 1.136 245 Y HN 0.137 nan 8.280 nan 0.000 0.523 246 E N 3.510 123.743 120.200 0.055 0.000 2.110 246 E HA -0.129 4.219 4.350 -0.002 0.000 0.193 246 E C 1.626 178.176 176.600 -0.084 0.000 0.988 246 E CA 1.736 58.135 56.400 -0.002 0.000 0.804 246 E CB -0.127 29.591 29.700 0.030 0.000 0.745 246 E HN 0.666 nan 8.360 nan 0.000 0.458 247 V N 0.408 120.090 119.914 -0.387 0.000 2.287 247 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 247 V C 2.171 178.361 176.094 0.159 0.000 1.053 247 V CA 2.172 64.374 62.300 -0.163 0.000 1.027 247 V CB -0.851 30.760 31.823 -0.353 0.000 0.646 247 V HN 0.416 nan 8.190 nan 0.000 0.447 248 Y N 1.203 121.348 120.300 -0.259 0.000 2.163 248 Y HA -0.182 4.366 4.550 -0.002 0.000 0.288 248 Y C 2.629 178.667 175.900 0.229 0.000 1.136 248 Y CA 1.919 60.146 58.100 0.211 0.000 1.147 248 Y CB -0.190 38.371 38.460 0.168 0.000 0.987 248 Y HN 0.209 nan 8.280 nan 0.000 0.509 249 E N 0.771 120.976 120.200 0.008 0.000 2.085 249 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 249 E C 2.013 178.515 176.600 -0.163 0.000 0.994 249 E CA 1.787 58.120 56.400 -0.111 0.000 0.801 249 E CB -0.291 29.435 29.700 0.044 0.000 0.743 249 E HN 0.720 nan 8.360 nan 0.000 0.453 250 E N -0.012 120.153 120.200 -0.057 0.000 2.077 250 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 250 E C 2.161 178.483 176.600 -0.463 0.000 0.989 250 E CA 0.935 57.259 56.400 -0.127 0.000 0.800 250 E CB -0.243 29.568 29.700 0.185 0.000 0.746 250 E HN 0.298 nan 8.360 nan 0.000 0.452 251 G N 1.035 109.557 108.800 -0.463 0.000 2.421 251 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.216 251 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.216 251 G C 1.742 176.111 174.900 -0.885 0.000 1.171 251 G CA 0.869 45.312 45.100 -1.096 0.000 0.775 251 G HN 0.102 nan 8.290 nan 0.000 0.543 252 V N 1.340 121.009 119.914 -0.409 0.000 2.220 252 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 252 V C 2.841 178.724 176.094 -0.352 0.000 1.049 252 V CA 2.255 64.375 62.300 -0.300 0.000 1.003 252 V CB -0.536 31.093 31.823 -0.323 0.000 0.634 252 V HN 0.279 nan 8.190 nan 0.000 0.444 253 K N 0.553 120.746 120.400 -0.345 0.000 2.074 253 K HA -0.178 4.141 4.320 -0.002 0.000 0.209 253 K C 1.498 177.858 176.600 -0.401 0.000 1.048 253 K CA 1.611 57.716 56.287 -0.303 0.000 0.926 253 K CB -0.506 31.846 32.500 -0.247 0.000 0.713 253 K HN 0.511 nan 8.250 nan 0.000 0.444 254 N N 1.247 119.566 118.700 -0.634 0.000 2.268 254 N HA -0.008 4.731 4.740 -0.002 0.000 0.204 254 N C -0.478 174.437 175.510 -0.992 0.000 1.124 254 N CA 0.021 52.523 53.050 -0.913 0.000 0.838 254 N CB 0.261 37.843 38.487 -1.509 0.000 0.994 254 N HN 0.109 nan 8.380 nan 0.000 0.489 255 N N 0.493 118.804 118.700 -0.647 0.000 2.735 255 N HA -0.209 4.529 4.740 -0.002 0.000 0.248 255 N C -0.338 174.921 175.510 -0.419 0.000 1.083 255 N CA 0.537 53.324 53.050 -0.438 0.000 0.703 255 N CB -1.611 36.700 38.487 -0.294 0.000 1.005 255 N HN 0.395 nan 8.380 nan 0.000 0.550 256 Y N -1.226 118.725 120.300 -0.583 0.000 2.529 256 Y HA 0.243 4.792 4.550 -0.002 0.000 0.290 256 Y C 0.896 176.561 175.900 -0.392 0.000 1.177 256 Y CA 0.001 57.746 58.100 -0.592 0.000 1.305 256 Y CB 0.085 37.912 38.460 -1.055 0.000 1.047 256 Y HN 0.050 nan 8.280 nan 0.000 0.522 257 F N -1.780 118.198 119.950 0.047 0.000 2.457 257 F HA 0.417 4.943 4.527 -0.002 0.000 0.330 257 F C 0.461 176.316 175.800 0.092 0.000 1.069 257 F CA -2.135 55.922 58.000 0.095 0.000 1.009 257 F CB 0.201 39.203 39.000 0.004 0.000 1.276 257 F HN -0.358 nan 8.300 nan 0.000 0.492 258 C N 1.949 121.476 119.300 0.379 0.000 2.576 258 C HA 0.413 4.872 4.460 -0.002 0.000 0.401 258 C C 0.303 175.450 174.990 0.261 0.000 1.314 258 C CA -0.995 58.183 59.018 0.267 0.000 1.855 258 C CB -0.936 27.000 27.740 0.327 0.000 2.537 258 C HN 0.607 nan 8.230 nan 0.000 0.578 259 K N 1.982 122.522 120.400 0.234 0.000 2.211 259 K HA 0.569 4.888 4.320 -0.002 0.000 0.237 259 K C 0.167 176.935 176.600 0.281 0.000 1.002 259 K CA -0.632 55.775 56.287 0.199 0.000 0.885 259 K CB 1.288 33.851 32.500 0.104 0.000 1.136 259 K HN 0.584 nan 8.250 nan 0.000 0.448 260 R N 0.963 121.608 120.500 0.242 0.000 2.517 260 R HA 0.022 4.360 4.340 -0.002 0.000 0.250 260 R C 1.503 177.896 176.300 0.156 0.000 1.213 260 R CA -0.293 55.968 56.100 0.268 0.000 1.146 260 R CB 0.274 30.714 30.300 0.234 0.000 1.279 260 R HN 0.821 nan 8.270 nan 0.000 0.597 261 E N 1.003 121.291 120.200 0.146 0.000 2.110 261 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 261 E C 0.582 177.143 176.600 -0.064 0.000 0.988 261 E CA 1.569 57.938 56.400 -0.051 0.000 0.804 261 E CB -0.221 29.500 29.700 0.035 0.000 0.745 261 E HN 0.628 nan 8.360 nan 0.000 0.458 262 D N 0.092 120.497 120.400 0.007 0.000 2.352 262 D HA 0.010 4.649 4.640 -0.002 0.000 0.232 262 D C 1.363 177.658 176.300 -0.009 0.000 1.055 262 D CA 0.826 54.825 54.000 -0.001 0.000 0.891 262 D CB 0.349 41.162 40.800 0.021 0.000 0.897 262 D HN 0.442 nan 8.370 nan 0.000 0.529 263 G N 0.416 109.207 108.800 -0.014 0.000 2.241 263 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.244 263 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.244 263 G C 0.447 175.350 174.900 0.004 0.000 0.998 263 G CA 0.376 45.466 45.100 -0.016 0.000 0.621 263 G HN 0.804 nan 8.290 nan 0.000 0.519 264 S N 1.113 116.829 115.700 0.026 0.000 2.572 264 S HA 0.464 4.933 4.470 -0.002 0.000 0.279 264 S C -0.196 174.426 174.600 0.036 0.000 1.341 264 S CA -0.162 58.055 58.200 0.028 0.000 1.043 264 S CB 1.379 64.606 63.200 0.045 0.000 0.887 264 S HN 0.259 nan 8.310 nan 0.000 0.516 265 D N 1.809 122.184 120.400 -0.042 0.000 2.383 265 D HA 0.158 4.797 4.640 -0.002 0.000 0.252 265 D C -0.092 176.185 176.300 -0.040 0.000 1.166 265 D CA -0.023 53.883 54.000 -0.157 0.000 0.879 265 D CB 0.160 40.593 40.800 -0.612 0.000 1.164 265 D HN 0.530 nan 8.370 nan 0.000 0.462 266 F N 2.602 122.499 119.950 -0.089 0.000 2.563 266 F HA 0.060 4.585 4.527 -0.002 0.000 0.363 266 F C -0.180 175.585 175.800 -0.058 0.000 1.123 266 F CA -0.182 57.780 58.000 -0.063 0.000 1.307 266 F CB 0.561 39.489 39.000 -0.119 0.000 1.115 266 F HN 0.013 nan 8.300 nan 0.000 0.592 267 V N 4.832 124.157 119.914 -0.981 0.000 2.513 267 V HA 0.830 4.949 4.120 -0.002 0.000 0.299 267 V C -0.392 174.849 176.094 -1.420 0.000 1.035 267 V CA -0.471 61.288 62.300 -0.901 0.000 0.889 267 V CB 1.182 32.709 31.823 -0.493 0.000 0.988 267 V HN 1.048 nan 8.190 nan 0.000 0.440 268 A N 3.394 125.590 122.820 -1.040 0.000 2.488 268 A HA 0.890 5.208 4.320 -0.002 0.000 0.298 268 A C -0.524 176.602 177.584 -0.764 0.000 1.044 268 A CA -0.258 51.277 52.037 -0.836 0.000 0.693 268 A CB 1.653 20.220 19.000 -0.723 0.000 1.272 268 A HN 1.368 nan 8.150 nan 0.000 0.402 269 A N 1.823 124.163 122.820 -0.799 0.000 2.276 269 A HA 0.701 5.019 4.320 -0.002 0.000 0.300 269 A C 0.185 177.208 177.584 -0.936 0.000 1.235 269 A CA -0.144 51.353 52.037 -0.898 0.000 0.867 269 A CB -0.069 18.010 19.000 -1.534 0.000 1.137 269 A HN 1.673 nan 8.150 nan 0.000 0.527 270 V N 0.515 119.877 119.914 -0.920 0.000 3.856 270 V HA 0.358 4.477 4.120 -0.002 0.000 0.302 270 V C 1.109 176.652 176.094 -0.919 0.000 1.389 270 V CA -0.830 60.592 62.300 -1.463 0.000 0.964 270 V CB -0.615 30.553 31.823 -1.091 0.000 1.227 270 V HN 1.054 nan 8.190 nan 0.000 0.474 271 W N 0.364 121.290 121.300 -0.624 0.000 2.304 271 W HA -0.092 4.567 4.660 -0.002 0.000 0.315 271 W C -0.596 175.674 176.519 -0.416 0.000 1.233 271 W CA 1.873 58.927 57.345 -0.485 0.000 1.261 271 W CB -1.634 27.445 29.460 -0.636 0.000 1.150 271 W HN 0.479 nan 8.180 nan 0.000 0.494 272 P HA 0.175 nan 4.420 nan 0.000 0.249 272 P C 0.762 178.031 177.300 -0.050 0.000 1.241 272 P CA 1.450 64.576 63.100 0.042 0.000 0.781 272 P CB -0.029 31.662 31.700 -0.015 0.000 1.088 273 G N 0.470 109.198 108.800 -0.120 0.000 2.509 273 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.259 273 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.259 273 G C -0.846 173.871 174.900 -0.305 0.000 1.169 273 G CA -0.338 44.666 45.100 -0.160 0.000 0.953 273 G HN 0.178 nan 8.290 nan 0.000 0.563 274 D N 2.274 122.503 120.400 -0.285 0.000 2.450 274 D HA 0.492 5.130 4.640 -0.002 0.000 0.247 274 D C 1.008 177.021 176.300 -0.478 0.000 1.162 274 D CA 1.480 55.245 54.000 -0.391 0.000 0.879 274 D CB 0.869 41.474 40.800 -0.325 0.000 1.163 274 D HN 0.903 nan 8.370 nan 0.000 0.472 275 T N -0.152 114.030 114.554 -0.620 0.000 2.896 275 T HA 0.470 4.819 4.350 -0.002 0.000 0.297 275 T C -0.549 173.615 174.700 -0.894 0.000 1.108 275 T CA -0.966 60.727 62.100 -0.679 0.000 1.004 275 T CB 1.717 70.244 68.868 -0.569 0.000 1.159 275 T HN 0.263 nan 8.240 nan 0.000 0.499 276 H N 0.376 119.020 119.070 -0.709 0.000 2.567 276 H HA 0.583 5.138 4.556 -0.002 0.000 0.345 276 H C -0.969 173.932 175.328 -0.712 0.000 1.169 276 H CA -1.110 54.407 56.048 -0.885 0.000 1.227 276 H CB 0.893 29.856 29.762 -1.333 0.000 1.607 276 H HN 0.509 nan 8.280 nan 0.000 0.534 277 F N 1.422 121.364 119.950 -0.014 0.000 2.415 277 F HA 0.297 4.823 4.527 -0.002 0.000 0.348 277 F C -1.934 174.169 175.800 0.506 0.000 1.119 277 F CA -3.027 55.097 58.000 0.208 0.000 1.069 277 F CB 0.757 39.847 39.000 0.151 0.000 1.124 277 F HN 0.178 nan 8.300 nan 0.000 0.472 278 P HA -0.095 nan 4.420 nan 0.000 0.262 278 P C -0.174 177.359 177.300 0.389 0.000 1.182 278 P CA 0.143 63.578 63.100 0.559 0.000 0.761 278 P CB 0.435 32.200 31.700 0.108 0.000 0.795 279 D N 4.641 125.257 120.400 0.361 0.000 2.482 279 D HA -0.024 4.615 4.640 -0.002 0.000 0.244 279 D C 0.923 177.378 176.300 0.258 0.000 1.242 279 D CA 0.169 54.385 54.000 0.360 0.000 1.097 279 D CB 0.076 41.051 40.800 0.291 0.000 1.109 279 D HN 0.143 nan 8.370 nan 0.000 0.510 280 M N 2.680 122.362 119.600 0.136 0.000 2.700 280 M HA -0.091 4.387 4.480 -0.002 0.000 0.249 280 M C 0.841 177.053 176.300 -0.147 0.000 1.082 280 M CA 0.447 55.638 55.300 -0.182 0.000 1.077 280 M CB -0.180 32.050 32.600 -0.616 0.000 1.477 280 M HN 0.317 nan 8.290 nan 0.000 0.529 281 L N -1.030 120.188 121.223 -0.009 0.000 2.701 281 L HA 0.241 4.580 4.340 -0.002 0.000 0.238 281 L C 0.981 177.894 176.870 0.073 0.000 1.106 281 L CA 0.127 54.938 54.840 -0.047 0.000 0.898 281 L CB -0.333 41.624 42.059 -0.170 0.000 1.188 281 L HN 0.287 nan 8.230 nan 0.000 0.508 282 N N 1.447 120.223 118.700 0.127 0.000 2.431 282 N HA 0.008 4.747 4.740 -0.002 0.000 0.265 282 N C -1.792 173.746 175.510 0.046 0.000 1.184 282 N CA -1.014 52.102 53.050 0.112 0.000 0.943 282 N CB 1.672 40.249 38.487 0.150 0.000 1.080 282 N HN -0.060 nan 8.380 nan 0.000 0.477 283 P HA -0.106 nan 4.420 nan 0.000 0.218 283 P C 0.791 178.085 177.300 -0.011 0.000 1.149 283 P CA 0.970 64.067 63.100 -0.005 0.000 0.817 283 P CB 0.359 32.060 31.700 0.002 0.000 0.785 284 E N -0.285 119.925 120.200 0.018 0.000 2.072 284 E HA -0.109 4.240 4.350 -0.002 0.000 0.191 284 E C 2.106 178.594 176.600 -0.187 0.000 0.985 284 E CA 1.495 57.897 56.400 0.003 0.000 0.801 284 E CB -1.034 28.747 29.700 0.136 0.000 0.750 284 E HN 0.154 nan 8.360 nan 0.000 0.452 285 A N 1.169 123.892 122.820 -0.161 0.000 1.930 285 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 285 A C 2.181 179.745 177.584 -0.032 0.000 1.175 285 A CA 1.105 52.962 52.037 -0.299 0.000 0.627 285 A CB -0.359 18.655 19.000 0.024 0.000 0.815 285 A HN 0.075 nan 8.150 nan 0.000 0.443 286 R N -0.506 119.981 120.500 -0.022 0.000 2.105 286 R HA -0.124 4.215 4.340 -0.002 0.000 0.239 286 R C 2.203 178.492 176.300 -0.018 0.000 1.135 286 R CA 1.380 57.472 56.100 -0.013 0.000 0.967 286 R CB -0.208 30.044 30.300 -0.081 0.000 0.861 286 R HN 0.338 nan 8.270 nan 0.000 0.442 287 K N -0.043 120.325 120.400 -0.053 0.000 2.032 287 K HA -0.209 4.109 4.320 -0.002 0.000 0.209 287 K C 1.811 178.384 176.600 -0.045 0.000 1.048 287 K CA 1.525 57.779 56.287 -0.055 0.000 0.927 287 K CB -0.303 32.173 32.500 -0.041 0.000 0.712 287 K HN 0.283 nan 8.250 nan 0.000 0.441 288 W N 0.328 121.440 121.300 -0.312 0.000 2.407 288 W HA -0.185 4.473 4.660 -0.002 0.000 0.305 288 W C 1.928 178.319 176.519 -0.213 0.000 1.196 288 W CA 1.012 58.162 57.345 -0.325 0.000 1.311 288 W CB -0.730 28.342 29.460 -0.647 0.000 1.135 288 W HN 0.019 nan 8.180 nan 0.000 0.514 289 F N 1.688 121.388 119.950 -0.416 0.000 2.069 289 F HA -0.067 4.459 4.527 -0.002 0.000 0.298 289 F C 2.438 178.004 175.800 -0.390 0.000 1.113 289 F CA 2.938 60.587 58.000 -0.585 0.000 1.214 289 F CB -1.034 37.863 39.000 -0.171 0.000 0.978 289 F HN -0.038 nan 8.300 nan 0.000 0.474 290 G N -0.466 108.255 108.800 -0.132 0.000 2.469 290 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.219 290 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.219 290 G C 1.324 176.074 174.900 -0.250 0.000 1.150 290 G CA 1.206 46.200 45.100 -0.176 0.000 0.763 290 G HN 0.347 nan 8.290 nan 0.000 0.561 291 D N 0.421 120.639 120.400 -0.303 0.000 2.178 291 D HA -0.044 4.594 4.640 -0.002 0.000 0.201 291 D C 2.437 178.485 176.300 -0.421 0.000 0.980 291 D CA 0.591 54.425 54.000 -0.276 0.000 0.842 291 D CB -0.006 40.675 40.800 -0.198 0.000 0.948 291 D HN 0.108 nan 8.370 nan 0.000 0.472 292 K N 0.024 119.944 120.400 -0.800 0.000 2.281 292 K HA -0.135 4.184 4.320 -0.002 0.000 0.203 292 K C 1.699 177.624 176.600 -1.125 0.000 1.046 292 K CA 0.447 56.015 56.287 -1.198 0.000 0.938 292 K CB -0.589 30.688 32.500 -2.038 0.000 0.737 292 K HN 0.404 nan 8.250 nan 0.000 0.458 293 Y N 1.003 120.816 120.300 -0.812 0.000 2.569 293 Y HA -0.129 4.419 4.550 -0.002 0.000 0.293 293 Y C 2.468 178.321 175.900 -0.079 0.000 1.144 293 Y CA 0.933 58.823 58.100 -0.349 0.000 1.321 293 Y CB -0.206 37.997 38.460 -0.429 0.000 0.982 293 Y HN 0.072 nan 8.280 nan 0.000 0.558 294 R N -0.407 120.100 120.500 0.011 0.000 2.092 294 R HA -0.205 4.134 4.340 -0.002 0.000 0.231 294 R C 2.093 178.471 176.300 0.130 0.000 1.119 294 R CA 1.321 57.464 56.100 0.071 0.000 0.970 294 R CB -0.630 29.678 30.300 0.014 0.000 0.864 294 R HN 0.363 nan 8.270 nan 0.000 0.440 295 F N 1.163 121.098 119.950 -0.025 0.000 2.111 295 F HA -0.291 4.235 4.527 -0.002 0.000 0.300 295 F C 1.531 177.422 175.800 0.153 0.000 1.088 295 F CA 1.798 59.827 58.000 0.047 0.000 1.243 295 F CB -0.145 38.869 39.000 0.023 0.000 0.996 295 F HN 0.038 nan 8.300 nan 0.000 0.483 296 L N -0.934 120.387 121.223 0.164 0.000 2.286 296 L HA 0.001 4.339 4.340 -0.002 0.000 0.203 296 L C 2.350 179.336 176.870 0.193 0.000 1.068 296 L CA 0.516 55.462 54.840 0.177 0.000 0.811 296 L CB -0.421 41.967 42.059 0.547 0.000 0.989 296 L HN 0.028 nan 8.230 nan 0.000 0.467 297 I N 0.254 121.015 120.570 0.318 0.000 2.145 297 I HA -0.364 3.805 4.170 -0.002 0.000 0.244 297 I C 1.758 177.938 176.117 0.106 0.000 1.075 297 I CA 1.411 62.853 61.300 0.236 0.000 1.332 297 I CB -0.466 37.669 38.000 0.225 0.000 1.033 297 I HN 0.277 nan 8.210 nan 0.000 0.410 298 D N 0.323 120.762 120.400 0.064 0.000 2.309 298 D HA -0.172 4.467 4.640 -0.002 0.000 0.212 298 D C 1.957 178.240 176.300 -0.029 0.000 0.968 298 D CA 1.012 55.023 54.000 0.018 0.000 0.882 298 D CB -0.123 40.684 40.800 0.013 0.000 0.918 298 D HN 0.480 nan 8.370 nan 0.000 0.503 299 Q N -1.315 118.451 119.800 -0.058 0.000 2.319 299 Q HA 0.268 4.607 4.340 -0.002 0.000 0.202 299 Q C 0.863 176.779 176.000 -0.140 0.000 0.896 299 Q CA 0.315 56.060 55.803 -0.097 0.000 0.942 299 Q CB 1.013 29.699 28.738 -0.088 0.000 1.083 299 Q HN 0.267 nan 8.270 nan 0.000 0.510 300 G N 0.649 109.387 108.800 -0.104 0.000 2.163 300 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.213 300 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.213 300 G C 0.004 174.800 174.900 -0.174 0.000 0.991 300 G CA -0.544 44.468 45.100 -0.147 0.000 0.653 300 G HN 0.187 nan 8.290 nan 0.000 0.518 301 I N 1.014 121.509 120.570 -0.126 0.000 2.519 301 I HA 0.344 4.513 4.170 -0.002 0.000 0.287 301 I C 1.044 177.092 176.117 -0.115 0.000 1.047 301 I CA 0.021 61.207 61.300 -0.190 0.000 1.381 301 I CB 1.124 39.004 38.000 -0.200 0.000 1.417 301 I HN 0.274 nan 8.210 nan 0.000 0.540 302 E N 3.089 123.182 120.200 -0.179 0.000 2.641 302 E HA 0.348 4.697 4.350 -0.002 0.000 0.224 302 E C 0.417 177.101 176.600 0.141 0.000 0.951 302 E CA -0.215 56.205 56.400 0.033 0.000 1.102 302 E CB 1.462 31.099 29.700 -0.105 0.000 1.091 302 E HN 0.813 nan 8.360 nan 0.000 0.507 303 G N 0.677 109.343 108.800 -0.223 0.000 2.703 303 G HA2 0.558 4.517 3.960 -0.002 0.000 0.294 303 G HA3 0.558 4.517 3.960 -0.002 0.000 0.294 303 G C -1.454 173.186 174.900 -0.434 0.000 1.451 303 G CA -0.657 44.399 45.100 -0.073 0.000 0.869 303 G HN -0.008 nan 8.290 nan 0.000 0.516 304 F N -0.151 119.964 119.950 0.274 0.000 2.650 304 F HA 0.830 5.355 4.527 -0.002 0.000 0.320 304 F C -0.798 175.137 175.800 0.225 0.000 1.091 304 F CA -1.034 57.154 58.000 0.313 0.000 0.962 304 F CB 2.244 41.479 39.000 0.391 0.000 1.363 304 F HN 0.630 nan 8.300 nan 0.000 0.482 305 W N 0.348 121.635 121.300 -0.022 0.000 2.998 305 W HA 0.531 5.190 4.660 -0.002 0.000 0.335 305 W C -2.067 174.442 176.519 -0.016 0.000 1.110 305 W CA -1.784 55.324 57.345 -0.394 0.000 1.230 305 W CB 0.334 29.110 29.460 -1.140 0.000 1.405 305 W HN 0.487 nan 8.180 nan 0.000 0.493 306 N N 2.307 121.134 118.700 0.211 0.000 2.426 306 N HA 0.221 4.960 4.740 -0.002 0.000 0.275 306 N C -0.961 174.771 175.510 0.371 0.000 1.019 306 N CA -0.344 52.849 53.050 0.239 0.000 0.941 306 N CB 1.569 40.224 38.487 0.281 0.000 1.123 306 N HN 0.275 nan 8.380 nan 0.000 0.486 307 D N 1.426 121.976 120.400 0.250 0.000 2.392 307 D HA 0.372 5.010 4.640 -0.002 0.000 0.246 307 D C 0.639 177.065 176.300 0.210 0.000 1.013 307 D CA -0.318 53.885 54.000 0.340 0.000 0.993 307 D CB 0.900 41.852 40.800 0.254 0.000 1.219 307 D HN 0.432 nan 8.370 nan 0.000 0.538 308 M N 0.165 119.861 119.600 0.159 0.000 2.872 308 M HA -0.270 4.209 4.480 -0.002 0.000 0.183 308 M C 0.097 176.460 176.300 0.104 0.000 0.631 308 M CA 0.632 55.997 55.300 0.108 0.000 0.672 308 M CB -2.622 30.033 32.600 0.093 0.000 2.432 308 M HN 0.496 nan 8.290 nan 0.000 0.376 309 N N 0.449 119.243 118.700 0.157 0.000 2.416 309 N HA 0.186 4.925 4.740 -0.002 0.000 0.215 309 N C 0.692 176.345 175.510 0.238 0.000 1.208 309 N CA 0.453 53.660 53.050 0.262 0.000 0.834 309 N CB 0.034 38.699 38.487 0.296 0.000 1.072 309 N HN 0.374 nan 8.380 nan 0.000 0.472 310 E N 0.519 120.766 120.200 0.078 0.000 2.107 310 E HA 0.042 4.391 4.350 -0.002 0.000 0.191 310 E C -1.707 174.830 176.600 -0.106 0.000 0.982 310 E CA 0.623 57.044 56.400 0.034 0.000 0.809 310 E CB -0.851 28.922 29.700 0.121 0.000 0.756 310 E HN 0.554 nan 8.360 nan 0.000 0.459 311 P HA 0.212 nan 4.420 nan 0.000 0.288 311 P C -1.065 176.175 177.300 -0.099 0.000 1.267 311 P CA -0.282 62.539 63.100 -0.466 0.000 0.815 311 P CB 1.619 32.428 31.700 -1.485 0.000 0.989 312 A N 4.037 126.846 122.820 -0.018 0.000 2.477 312 A HA 0.401 4.720 4.320 -0.002 0.000 0.246 312 A C 0.215 177.811 177.584 0.021 0.000 1.078 312 A CA -0.127 51.949 52.037 0.066 0.000 0.770 312 A CB -0.617 18.416 19.000 0.055 0.000 1.011 312 A HN 0.503 nan 8.150 nan 0.000 0.494 313 I N 2.954 123.567 120.570 0.072 0.000 2.410 313 I HA 0.238 4.407 4.170 -0.002 0.000 0.286 313 I C -0.064 176.108 176.117 0.092 0.000 1.009 313 I CA -0.473 60.822 61.300 -0.009 0.000 1.111 313 I CB 1.445 39.435 38.000 -0.017 0.000 1.262 313 I HN 0.655 nan 8.210 nan 0.000 0.443 314 F N 5.367 125.167 119.950 -0.250 0.000 2.186 314 F HA -0.038 4.488 4.527 -0.002 0.000 0.299 314 F C 0.579 176.360 175.800 -0.031 0.000 1.090 314 F CA 0.241 58.121 58.000 -0.200 0.000 1.307 314 F CB -0.674 38.139 39.000 -0.313 0.000 1.019 314 F HN 0.488 nan 8.300 nan 0.000 0.489 315 Y N -4.005 116.324 120.300 0.049 0.000 2.661 315 Y HA 0.452 5.000 4.550 -0.002 0.000 0.339 315 Y C -0.503 175.336 175.900 -0.103 0.000 1.186 315 Y CA -2.166 55.920 58.100 -0.023 0.000 1.137 315 Y CB -0.021 38.427 38.460 -0.019 0.000 1.354 315 Y HN -0.137 nan 8.280 nan 0.000 0.469 316 S N 0.212 115.965 115.700 0.089 0.000 2.686 316 S HA 0.420 4.889 4.470 -0.002 0.000 0.270 316 S C 0.620 175.270 174.600 0.084 0.000 1.194 316 S CA -0.103 58.057 58.200 -0.066 0.000 0.990 316 S CB 1.420 64.639 63.200 0.031 0.000 1.029 316 S HN 0.744 nan 8.310 nan 0.000 0.560 317 S N 0.871 116.534 115.700 -0.061 0.000 2.368 317 S HA -0.108 4.361 4.470 -0.002 0.000 0.225 317 S C 1.753 176.367 174.600 0.024 0.000 1.030 317 S CA 1.650 59.847 58.200 -0.006 0.000 0.999 317 S CB -0.576 62.583 63.200 -0.069 0.000 0.844 317 S HN 0.777 nan 8.310 nan 0.000 0.459 318 E N 0.999 121.226 120.200 0.044 0.000 2.028 318 E HA 0.034 4.382 4.350 -0.002 0.000 0.190 318 E C 2.360 178.989 176.600 0.049 0.000 0.984 318 E CA 0.969 57.405 56.400 0.060 0.000 0.800 318 E CB -0.829 28.931 29.700 0.100 0.000 0.758 318 E HN 0.467 nan 8.360 nan 0.000 0.448 319 G N 1.272 110.110 108.800 0.064 0.000 2.442 319 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.219 319 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.219 319 G C 1.502 176.405 174.900 0.004 0.000 1.141 319 G CA 0.535 45.659 45.100 0.041 0.000 0.763 319 G HN 0.147 nan 8.290 nan 0.000 0.554 320 L N 0.436 121.656 121.223 -0.006 0.000 2.017 320 L HA -0.039 4.300 4.340 -0.002 0.000 0.208 320 L C 3.248 180.072 176.870 -0.076 0.000 1.073 320 L CA 1.617 56.384 54.840 -0.121 0.000 0.745 320 L CB -0.484 41.459 42.059 -0.193 0.000 0.894 320 L HN 0.348 nan 8.230 nan 0.000 0.432 321 A N -0.421 122.382 122.820 -0.030 0.000 1.972 321 A HA -0.230 4.088 4.320 -0.002 0.000 0.219 321 A C 1.980 179.569 177.584 0.007 0.000 1.169 321 A CA 1.571 53.602 52.037 -0.011 0.000 0.635 321 A CB -0.382 18.620 19.000 0.004 0.000 0.810 321 A HN 0.549 nan 8.150 nan 0.000 0.446 322 E N -0.174 120.032 120.200 0.010 0.000 2.072 322 E HA -0.073 4.275 4.350 -0.002 0.000 0.191 322 E C 2.351 178.974 176.600 0.039 0.000 0.985 322 E CA 0.894 57.309 56.400 0.025 0.000 0.801 322 E CB -0.299 29.406 29.700 0.008 0.000 0.750 322 E HN 0.615 nan 8.360 nan 0.000 0.452 323 A N 1.969 124.790 122.820 0.003 0.000 1.883 323 A HA -0.257 4.061 4.320 -0.002 0.000 0.217 323 A C 1.956 179.579 177.584 0.065 0.000 1.186 323 A CA 1.722 53.766 52.037 0.012 0.000 0.624 323 A CB -0.364 18.605 19.000 -0.052 0.000 0.822 323 A HN 0.076 nan 8.150 nan 0.000 0.444 324 K N -0.643 119.769 120.400 0.021 0.000 2.148 324 K HA -0.151 4.167 4.320 -0.002 0.000 0.204 324 K C 2.009 178.640 176.600 0.052 0.000 1.050 324 K CA 1.309 57.611 56.287 0.025 0.000 0.942 324 K CB -0.117 32.377 32.500 -0.009 0.000 0.724 324 K HN 0.529 nan 8.250 nan 0.000 0.446 325 E N 1.282 121.521 120.200 0.065 0.000 2.033 325 E HA -0.224 4.125 4.350 -0.002 0.000 0.199 325 E C 1.639 178.308 176.600 0.114 0.000 1.011 325 E CA 1.518 57.964 56.400 0.076 0.000 0.815 325 E CB -0.378 29.372 29.700 0.083 0.000 0.755 325 E HN 0.267 nan 8.360 nan 0.000 0.451 326 F N 0.162 120.109 119.950 -0.005 0.000 2.293 326 F HA 0.001 4.527 4.527 -0.003 0.000 0.300 326 F C 2.012 177.830 175.800 0.030 0.000 1.086 326 F CA 1.214 59.215 58.000 0.002 0.000 1.375 326 F CB -0.356 38.631 39.000 -0.022 0.000 1.045 326 F HN 0.172 nan 8.300 nan 0.000 0.516 327 A N 0.041 122.952 122.820 0.153 0.000 1.898 327 A HA 0.000 4.319 4.320 -0.002 0.000 0.216 327 A C 2.534 180.164 177.584 0.076 0.000 1.181 327 A CA 1.471 53.579 52.037 0.118 0.000 0.620 327 A CB -1.691 17.362 19.000 0.089 0.000 0.819 327 A HN 0.439 nan 8.150 nan 0.000 0.442 328 G N -0.244 108.572 108.800 0.026 0.000 2.586 328 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.218 328 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.218 328 G C 1.421 176.283 174.900 -0.064 0.000 1.216 328 G CA 1.132 46.224 45.100 -0.014 0.000 0.786 328 G HN 0.629 nan 8.290 nan 0.000 0.583 329 E N -0.492 119.640 120.200 -0.113 0.000 2.097 329 E HA -0.180 4.169 4.350 -0.002 0.000 0.196 329 E C 2.128 178.605 176.600 -0.205 0.000 1.000 329 E CA 1.160 57.449 56.400 -0.185 0.000 0.804 329 E CB -0.256 29.275 29.700 -0.282 0.000 0.740 329 E HN 0.471 nan 8.360 nan 0.000 0.454 330 F N 1.357 121.076 119.950 -0.385 0.000 2.075 330 F HA -0.149 4.376 4.527 -0.003 0.000 0.297 330 F C 2.206 177.885 175.800 -0.202 0.000 1.113 330 F CA 1.583 59.383 58.000 -0.333 0.000 1.218 330 F CB -0.523 38.289 39.000 -0.313 0.000 0.984 330 F HN -0.072 nan 8.300 nan 0.000 0.472 331 A N -0.142 122.524 122.820 -0.258 0.000 2.131 331 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 331 A C 2.010 179.427 177.584 -0.279 0.000 1.158 331 A CA 1.739 53.590 52.037 -0.309 0.000 0.665 331 A CB -0.642 18.307 19.000 -0.084 0.000 0.795 331 A HN 0.574 nan 8.150 nan 0.000 0.460 332 K N -0.640 119.619 120.400 -0.235 0.000 2.373 332 K HA 0.078 4.396 4.320 -0.002 0.000 0.200 332 K C -0.314 176.170 176.600 -0.193 0.000 1.054 332 K CA 0.018 56.198 56.287 -0.178 0.000 1.065 332 K CB 0.288 32.715 32.500 -0.122 0.000 0.886 332 K HN 0.461 nan 8.250 nan 0.000 0.546 333 D N 1.397 121.645 120.400 -0.255 0.000 2.425 333 D HA -0.035 4.603 4.640 -0.002 0.000 0.247 333 D C 0.888 177.054 176.300 -0.223 0.000 1.147 333 D CA 0.601 54.458 54.000 -0.239 0.000 0.879 333 D CB 1.013 41.645 40.800 -0.281 0.000 1.179 333 D HN 0.170 nan 8.370 nan 0.000 0.456 334 T N -0.253 114.203 114.554 -0.163 0.000 2.966 334 T HA 0.076 4.425 4.350 -0.002 0.000 0.254 334 T C 0.972 175.608 174.700 -0.107 0.000 0.961 334 T CA -0.442 61.580 62.100 -0.130 0.000 0.915 334 T CB 0.095 68.903 68.868 -0.100 0.000 1.186 334 T HN 0.304 nan 8.240 nan 0.000 0.505 335 E N 1.918 122.054 120.200 -0.108 0.000 2.502 335 E HA 0.241 4.590 4.350 -0.002 0.000 0.194 335 E C 1.516 178.057 176.600 -0.099 0.000 1.062 335 E CA 0.540 56.889 56.400 -0.085 0.000 0.867 335 E CB -0.326 29.331 29.700 -0.073 0.000 0.888 335 E HN 0.760 nan 8.360 nan 0.000 0.510 336 G N 2.341 111.052 108.800 -0.147 0.000 2.221 336 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.265 336 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.265 336 G C 0.904 175.588 174.900 -0.360 0.000 1.041 336 G CA 0.898 45.876 45.100 -0.203 0.000 0.807 336 G HN 0.299 nan 8.290 nan 0.000 0.502 337 K N -0.845 119.375 120.400 -0.300 0.000 2.001 337 K HA 0.092 4.410 4.320 -0.002 0.000 0.208 337 K C 1.100 177.442 176.600 -0.429 0.000 1.048 337 K CA 1.064 57.178 56.287 -0.288 0.000 0.932 337 K CB 0.112 32.510 32.500 -0.171 0.000 0.715 337 K HN 0.519 nan 8.250 nan 0.000 0.437 338 I N 2.231 122.571 120.570 -0.384 0.000 2.306 338 I HA 0.064 4.232 4.170 -0.002 0.000 0.288 338 I C 0.060 175.974 176.117 -0.339 0.000 1.036 338 I CA -0.468 60.650 61.300 -0.304 0.000 1.221 338 I CB 0.865 38.739 38.000 -0.210 0.000 1.385 338 I HN 0.121 nan 8.210 nan 0.000 0.472 339 H N 6.661 125.518 119.070 -0.354 0.000 2.607 339 H HA 0.166 4.721 4.556 -0.002 0.000 0.367 339 H C -1.613 173.434 175.328 -0.467 0.000 1.181 339 H CA -1.740 53.929 56.048 -0.633 0.000 1.402 339 H CB 0.554 29.298 29.762 -1.696 0.000 1.474 339 H HN 0.311 nan 8.280 nan 0.000 0.596 340 P HA -0.168 nan 4.420 nan 0.000 0.215 340 P C 1.434 178.693 177.300 -0.068 0.000 1.157 340 P CA 1.643 64.700 63.100 -0.073 0.000 0.868 340 P CB -0.198 31.572 31.700 0.118 0.000 0.788 341 W N 0.484 121.833 121.300 0.081 0.000 2.313 341 W HA -0.173 4.487 4.660 -0.001 0.000 0.293 341 W C 1.965 178.511 176.519 0.046 0.000 1.216 341 W CA 1.347 58.720 57.345 0.047 0.000 1.223 341 W CB -1.924 27.561 29.460 0.042 0.000 1.138 341 W HN -0.126 nan 8.180 nan 0.000 0.535 342 A N 0.642 123.392 122.820 -0.117 0.000 1.897 342 A HA -0.081 4.238 4.320 -0.002 0.000 0.215 342 A C 2.092 179.719 177.584 0.070 0.000 1.181 342 A CA 1.970 54.017 52.037 0.017 0.000 0.620 342 A CB -0.827 18.193 19.000 0.034 0.000 0.821 342 A HN 0.366 nan 8.150 nan 0.000 0.443 343 M N -0.137 119.489 119.600 0.043 0.000 2.080 343 M HA -0.197 4.281 4.480 -0.002 0.000 0.260 343 M C 2.165 178.409 176.300 -0.094 0.000 1.068 343 M CA 2.341 57.630 55.300 -0.018 0.000 1.109 343 M CB -0.668 31.528 32.600 -0.674 0.000 1.342 343 M HN 0.555 nan 8.290 nan 0.000 0.405 344 Q N -0.730 119.017 119.800 -0.088 0.000 2.061 344 Q HA -0.186 4.153 4.340 -0.002 0.000 0.204 344 Q C 1.959 177.942 176.000 -0.028 0.000 0.984 344 Q CA 2.220 58.001 55.803 -0.038 0.000 0.846 344 Q CB -0.312 28.440 28.738 0.023 0.000 0.902 344 Q HN 0.677 nan 8.270 nan 0.000 0.421 345 A N 0.607 123.421 122.820 -0.011 0.000 1.898 345 A HA -0.203 4.116 4.320 -0.002 0.000 0.216 345 A C 1.994 179.518 177.584 -0.100 0.000 1.181 345 A CA 1.783 53.805 52.037 -0.025 0.000 0.620 345 A CB -0.504 18.506 19.000 0.017 0.000 0.819 345 A HN 0.261 nan 8.150 nan 0.000 0.442 346 K N -0.794 119.483 120.400 -0.205 0.000 2.152 346 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 346 K C 1.857 178.360 176.600 -0.162 0.000 1.048 346 K CA 1.625 57.736 56.287 -0.294 0.000 0.933 346 K CB -0.303 31.821 32.500 -0.627 0.000 0.721 346 K HN 0.358 nan 8.250 nan 0.000 0.447 347 M N 0.510 120.045 119.600 -0.108 0.000 2.077 347 M HA -0.082 4.397 4.480 -0.002 0.000 0.261 347 M C 1.854 178.128 176.300 -0.044 0.000 1.070 347 M CA 1.728 56.987 55.300 -0.068 0.000 1.125 347 M CB -0.848 31.719 32.600 -0.055 0.000 1.339 347 M HN 0.073 nan 8.290 nan 0.000 0.409 348 K N 0.230 120.609 120.400 -0.035 0.000 2.063 348 K HA -0.213 4.106 4.320 -0.002 0.000 0.208 348 K C 1.664 178.257 176.600 -0.012 0.000 1.048 348 K CA 1.820 58.098 56.287 -0.015 0.000 0.928 348 K CB -0.400 32.097 32.500 -0.004 0.000 0.713 348 K HN 0.313 nan 8.250 nan 0.000 0.442 349 D N 1.198 121.579 120.400 -0.031 0.000 2.265 349 D HA -0.153 4.485 4.640 -0.002 0.000 0.208 349 D C 1.582 177.869 176.300 -0.021 0.000 0.977 349 D CA 0.847 54.828 54.000 -0.031 0.000 0.871 349 D CB -0.017 40.744 40.800 -0.064 0.000 0.925 349 D HN 0.407 nan 8.370 nan 0.000 0.485 350 I N -2.123 118.436 120.570 -0.018 0.000 3.684 350 I HA 0.168 4.337 4.170 -0.002 0.000 0.304 350 I C -0.443 175.704 176.117 0.050 0.000 1.278 350 I CA -0.295 61.012 61.300 0.011 0.000 1.272 350 I CB 0.289 38.295 38.000 0.010 0.000 1.029 350 I HN -0.258 nan 8.210 nan 0.000 0.458 351 V N 3.353 123.293 119.914 0.043 0.000 2.407 351 V HA 0.282 4.401 4.120 -0.002 0.000 0.278 351 V C 0.191 176.324 176.094 0.065 0.000 1.037 351 V CA -0.623 61.717 62.300 0.067 0.000 0.900 351 V CB 0.600 32.450 31.823 0.044 0.000 0.983 351 V HN 0.543 nan 8.190 nan 0.000 0.459 352 N N 2.060 120.804 118.700 0.074 0.000 2.705 352 N HA -0.174 4.564 4.740 -0.002 0.000 0.255 352 N C 0.223 175.772 175.510 0.064 0.000 1.008 352 N CA 1.078 54.189 53.050 0.102 0.000 0.742 352 N CB -0.522 38.085 38.487 0.201 0.000 0.906 352 N HN 0.787 nan 8.380 nan 0.000 0.541 353 S N -0.057 115.594 115.700 -0.080 0.000 2.565 353 S HA 0.335 4.804 4.470 -0.002 0.000 0.276 353 S C -0.987 173.578 174.600 -0.058 0.000 1.326 353 S CA -1.405 56.764 58.200 -0.051 0.000 1.045 353 S CB 1.196 64.366 63.200 -0.051 0.000 0.918 353 S HN 0.009 nan 8.310 nan 0.000 0.505 354 P HA -0.084 nan 4.420 nan 0.000 0.216 354 P C 1.272 178.592 177.300 0.032 0.000 1.150 354 P CA 0.835 63.998 63.100 0.104 0.000 0.837 354 P CB 0.182 31.913 31.700 0.051 0.000 0.786 355 E N -0.620 119.573 120.200 -0.012 0.000 2.152 355 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 355 E C 1.567 178.142 176.600 -0.041 0.000 0.983 355 E CA 0.949 57.337 56.400 -0.020 0.000 0.818 355 E CB -0.665 29.031 29.700 -0.007 0.000 0.758 355 E HN 0.234 nan 8.360 nan 0.000 0.467 356 D N -0.125 120.221 120.400 -0.090 0.000 2.123 356 D HA -0.170 4.469 4.640 -0.002 0.000 0.196 356 D C 1.599 177.819 176.300 -0.132 0.000 0.992 356 D CA 0.941 54.889 54.000 -0.086 0.000 0.833 356 D CB -0.347 40.374 40.800 -0.131 0.000 0.954 356 D HN 0.279 nan 8.370 nan 0.000 0.455 357 Y N 0.527 120.805 120.300 -0.037 0.000 2.574 357 Y HA 0.004 4.552 4.550 -0.002 0.000 0.294 357 Y C 1.701 177.333 175.900 -0.446 0.000 1.142 357 Y CA 0.614 58.554 58.100 -0.267 0.000 1.314 357 Y CB -0.145 38.195 38.460 -0.200 0.000 0.991 357 Y HN -0.100 nan 8.280 nan 0.000 0.555 358 K N -0.368 119.923 120.400 -0.181 0.000 2.410 358 K HA 0.150 4.468 4.320 -0.002 0.000 0.200 358 K C 1.327 177.778 176.600 -0.249 0.000 1.023 358 K CA 0.083 56.231 56.287 -0.232 0.000 1.149 358 K CB 0.264 32.695 32.500 -0.116 0.000 0.859 358 K HN 0.174 nan 8.250 nan 0.000 0.514 359 R N -0.135 120.201 120.500 -0.273 0.000 2.404 359 R HA 0.173 4.512 4.340 -0.002 0.000 0.237 359 R C -0.298 175.899 176.300 -0.171 0.000 0.907 359 R CA -0.002 56.013 56.100 -0.141 0.000 1.063 359 R CB 0.483 30.782 30.300 -0.002 0.000 1.134 359 R HN 0.089 nan 8.270 nan 0.000 0.529 360 F N -2.610 117.017 119.950 -0.539 0.000 2.620 360 F HA 0.608 5.133 4.527 -0.002 0.000 0.320 360 F C -0.920 174.693 175.800 -0.312 0.000 1.069 360 F CA -1.630 56.140 58.000 -0.382 0.000 0.953 360 F CB 0.930 39.566 39.000 -0.608 0.000 1.322 360 F HN -0.319 nan 8.300 nan 0.000 0.479 361 Y N -0.366 119.930 120.300 -0.006 0.000 2.570 361 Y HA 0.484 5.033 4.550 -0.002 0.000 0.345 361 Y C -0.359 175.461 175.900 -0.134 0.000 1.014 361 Y CA -0.988 57.084 58.100 -0.048 0.000 1.063 361 Y CB 1.852 40.319 38.460 0.011 0.000 1.272 361 Y HN 0.516 nan 8.280 nan 0.000 0.477 362 H N 1.158 120.394 119.070 0.276 0.000 2.457 362 H HA 0.182 4.736 4.556 -0.002 0.000 0.335 362 H C -1.076 174.373 175.328 0.202 0.000 1.115 362 H CA -0.811 55.373 56.048 0.227 0.000 1.219 362 H CB 1.909 31.764 29.762 0.154 0.000 1.471 362 H HN 0.510 nan 8.280 nan 0.000 0.491 363 N N 2.664 121.520 118.700 0.260 0.000 2.420 363 N HA 0.153 4.892 4.740 -0.002 0.000 0.249 363 N C -1.413 174.212 175.510 0.191 0.000 1.033 363 N CA -0.337 52.825 53.050 0.187 0.000 0.944 363 N CB 0.557 39.115 38.487 0.119 0.000 1.113 363 N HN 0.239 nan 8.380 nan 0.000 0.502 364 V N 4.042 124.070 119.914 0.190 0.000 2.380 364 V HA 0.333 4.452 4.120 -0.002 0.000 0.286 364 V C -0.419 175.742 176.094 0.112 0.000 1.015 364 V CA -1.135 61.272 62.300 0.178 0.000 0.834 364 V CB 0.921 32.919 31.823 0.292 0.000 1.009 364 V HN 0.843 nan 8.190 nan 0.000 0.428 365 N N 3.664 122.407 118.700 0.072 0.000 2.686 365 N HA -0.225 4.514 4.740 -0.002 0.000 0.261 365 N C 1.210 176.747 175.510 0.044 0.000 1.001 365 N CA 1.332 54.407 53.050 0.041 0.000 0.764 365 N CB -1.033 37.463 38.487 0.015 0.000 0.898 365 N HN 1.621 nan 8.380 nan 0.000 0.544 366 G N -1.485 107.346 108.800 0.051 0.000 2.168 366 G HA2 -0.383 3.575 3.960 -0.002 0.000 0.257 366 G HA3 -0.383 3.575 3.960 -0.002 0.000 0.257 366 G C 0.016 174.947 174.900 0.053 0.000 0.997 366 G CA 0.972 46.097 45.100 0.041 0.000 0.708 366 G HN 0.738 nan 8.290 nan 0.000 0.520 367 K N 0.780 121.231 120.400 0.085 0.000 2.339 367 K HA 0.513 4.832 4.320 -0.002 0.000 0.264 367 K C 0.274 176.959 176.600 0.142 0.000 0.986 367 K CA -0.771 55.581 56.287 0.108 0.000 0.866 367 K CB 0.595 33.177 32.500 0.137 0.000 1.103 367 K HN 0.004 nan 8.250 nan 0.000 0.441 368 K N 4.773 125.240 120.400 0.112 0.000 2.310 368 K HA 0.203 4.522 4.320 -0.002 0.000 0.290 368 K C -0.493 176.283 176.600 0.293 0.000 1.077 368 K CA -0.461 55.912 56.287 0.144 0.000 0.922 368 K CB 0.541 33.007 32.500 -0.056 0.000 1.057 368 K HN 0.632 nan 8.250 nan 0.000 0.479 369 I N 2.043 122.836 120.570 0.371 0.000 2.433 369 I HA 0.229 4.397 4.170 -0.002 0.000 0.292 369 I C -0.079 176.133 176.117 0.159 0.000 1.001 369 I CA -0.720 60.744 61.300 0.272 0.000 1.119 369 I CB 1.219 39.309 38.000 0.149 0.000 1.289 369 I HN 0.436 nan 8.210 nan 0.000 0.438 370 R N 5.426 125.859 120.500 -0.111 0.000 2.537 370 R HA 0.045 4.383 4.340 -0.002 0.000 0.280 370 R C 1.291 177.351 176.300 -0.399 0.000 1.058 370 R CA 0.170 55.877 56.100 -0.655 0.000 1.057 370 R CB 0.322 30.277 30.300 -0.575 0.000 0.973 370 R HN 0.806 nan 8.270 nan 0.000 0.438 371 H N 4.058 122.758 119.070 -0.617 0.000 2.353 371 H HA -0.175 4.380 4.556 -0.002 0.000 0.300 371 H C 0.927 176.042 175.328 -0.355 0.000 1.090 371 H CA 2.280 58.053 56.048 -0.460 0.000 1.327 371 H CB 0.323 29.494 29.762 -0.985 0.000 1.383 371 H HN 0.800 nan 8.280 nan 0.000 0.508 372 D N 1.270 121.411 120.400 -0.431 0.000 2.172 372 D HA -0.222 4.417 4.640 -0.002 0.000 0.196 372 D C 1.523 177.619 176.300 -0.341 0.000 0.999 372 D CA 1.325 55.105 54.000 -0.366 0.000 0.856 372 D CB -0.480 40.186 40.800 -0.223 0.000 0.934 372 D HN 0.461 nan 8.370 nan 0.000 0.453 373 K N 0.341 120.549 120.400 -0.320 0.000 2.486 373 K HA 0.064 4.383 4.320 -0.002 0.000 0.194 373 K C 1.381 177.736 176.600 -0.407 0.000 1.033 373 K CA 0.785 56.899 56.287 -0.288 0.000 1.004 373 K CB 0.574 32.958 32.500 -0.195 0.000 0.798 373 K HN 0.313 nan 8.250 nan 0.000 0.495 374 V N -2.762 116.854 119.914 -0.496 0.000 3.172 374 V HA 0.168 4.287 4.120 -0.002 0.000 0.343 374 V C 1.290 177.048 176.094 -0.560 0.000 1.429 374 V CA -0.401 61.543 62.300 -0.593 0.000 1.149 374 V CB -0.218 31.132 31.823 -0.789 0.000 1.106 374 V HN 0.102 nan 8.190 nan 0.000 0.526 375 H N 2.859 121.516 119.070 -0.687 0.000 2.353 375 H HA -0.109 4.446 4.556 -0.002 0.000 0.298 375 H C 1.775 176.893 175.328 -0.350 0.000 1.103 375 H CA 2.641 58.242 56.048 -0.744 0.000 1.293 375 H CB 0.015 29.390 29.762 -0.645 0.000 1.372 375 H HN 0.481 nan 8.280 nan 0.000 0.501 376 N N 0.169 118.635 118.700 -0.391 0.000 2.571 376 N HA -0.046 4.693 4.740 -0.002 0.000 0.189 376 N C 1.363 176.773 175.510 -0.166 0.000 1.154 376 N CA 0.502 53.394 53.050 -0.263 0.000 0.907 376 N CB 0.063 38.565 38.487 0.024 0.000 0.977 376 N HN 0.464 nan 8.380 nan 0.000 0.449 377 L N -1.205 119.862 121.223 -0.261 0.000 2.529 377 L HA 0.110 4.449 4.340 -0.002 0.000 0.223 377 L C 1.785 178.618 176.870 -0.063 0.000 1.113 377 L CA -0.005 54.728 54.840 -0.178 0.000 0.861 377 L CB -0.196 41.641 42.059 -0.370 0.000 1.012 377 L HN -0.004 nan 8.230 nan 0.000 0.461 378 F N 1.325 121.190 119.950 -0.143 0.000 2.051 378 F HA -0.132 4.394 4.527 -0.002 0.000 0.296 378 F C 2.292 178.084 175.800 -0.013 0.000 1.122 378 F CA 1.914 59.879 58.000 -0.059 0.000 1.201 378 F CB -0.376 38.666 39.000 0.069 0.000 0.978 378 F HN -0.005 nan 8.300 nan 0.000 0.472 379 G N -0.874 108.101 108.800 0.291 0.000 2.421 379 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.216 379 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.216 379 G C 1.551 176.569 174.900 0.197 0.000 1.171 379 G CA 0.961 46.200 45.100 0.230 0.000 0.775 379 G HN 0.539 nan 8.290 nan 0.000 0.543 380 Y N 2.348 122.720 120.300 0.121 0.000 2.081 380 Y HA -0.180 4.369 4.550 -0.002 0.000 0.280 380 Y C 2.358 178.257 175.900 -0.000 0.000 1.163 380 Y CA 1.910 60.100 58.100 0.150 0.000 1.135 380 Y CB -0.766 37.844 38.460 0.250 0.000 0.970 380 Y HN 0.184 nan 8.280 nan 0.000 0.498 381 N N 0.195 118.725 118.700 -0.284 0.000 2.396 381 N HA -0.155 4.584 4.740 -0.002 0.000 0.180 381 N C 2.078 177.390 175.510 -0.331 0.000 1.028 381 N CA 1.224 53.997 53.050 -0.461 0.000 0.893 381 N CB -0.303 37.878 38.487 -0.511 0.000 0.967 381 N HN 0.541 nan 8.380 nan 0.000 0.440 382 M N 0.722 120.150 119.600 -0.286 0.000 2.099 382 M HA -0.126 4.352 4.480 -0.002 0.000 0.262 382 M C 1.651 177.919 176.300 -0.052 0.000 1.067 382 M CA 1.367 56.544 55.300 -0.204 0.000 1.124 382 M CB -0.161 32.328 32.600 -0.185 0.000 1.353 382 M HN -0.061 nan 8.290 nan 0.000 0.410 383 T N 0.144 114.686 114.554 -0.019 0.000 2.777 383 T HA -0.157 4.192 4.350 -0.002 0.000 0.266 383 T C 1.731 176.291 174.700 -0.233 0.000 1.040 383 T CA 1.632 63.713 62.100 -0.031 0.000 1.141 383 T CB -0.389 68.560 68.868 0.135 0.000 0.868 383 T HN 0.454 nan 8.240 nan 0.000 0.444 384 R N 1.095 121.377 120.500 -0.363 0.000 2.103 384 R HA -0.138 4.200 4.340 -0.002 0.000 0.242 384 R C 2.551 178.488 176.300 -0.605 0.000 1.142 384 R CA 1.638 57.206 56.100 -0.886 0.000 0.960 384 R CB -0.535 29.263 30.300 -0.837 0.000 0.858 384 R HN 0.372 nan 8.270 nan 0.000 0.439 385 A N 0.673 123.270 122.820 -0.372 0.000 1.873 385 A HA -0.189 4.129 4.320 -0.002 0.000 0.218 385 A C 2.417 179.763 177.584 -0.397 0.000 1.193 385 A CA 2.054 53.939 52.037 -0.254 0.000 0.629 385 A CB -1.172 17.809 19.000 -0.032 0.000 0.826 385 A HN 0.584 nan 8.150 nan 0.000 0.447 386 A N -0.662 121.839 122.820 -0.531 0.000 1.851 386 A HA 0.070 4.389 4.320 -0.002 0.000 0.216 386 A C 2.529 179.178 177.584 -1.558 0.000 1.195 386 A CA 2.295 53.615 52.037 -1.195 0.000 0.622 386 A CB -1.643 16.566 19.000 -1.320 0.000 0.831 386 A HN 0.891 nan 8.150 nan 0.000 0.444 387 G N -0.782 107.422 108.800 -0.994 0.000 2.491 387 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.218 387 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.218 387 G C 1.464 176.170 174.900 -0.324 0.000 1.180 387 G CA 1.191 45.950 45.100 -0.568 0.000 0.774 387 G HN 0.647 nan 8.290 nan 0.000 0.562 388 E N 0.256 120.287 120.200 -0.280 0.000 2.110 388 E HA -0.038 4.310 4.350 -0.002 0.000 0.193 388 E C 2.874 179.389 176.600 -0.141 0.000 0.988 388 E CA 0.740 57.065 56.400 -0.125 0.000 0.804 388 E CB -0.175 29.446 29.700 -0.133 0.000 0.745 388 E HN 0.421 nan 8.360 nan 0.000 0.458 389 A N 0.458 123.098 122.820 -0.299 0.000 2.019 389 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 389 A C 1.695 179.247 177.584 -0.054 0.000 1.164 389 A CA 0.921 52.827 52.037 -0.219 0.000 0.644 389 A CB -0.526 18.289 19.000 -0.308 0.000 0.805 389 A HN 0.179 nan 8.150 nan 0.000 0.449 390 F N 0.484 120.332 119.950 -0.170 0.000 2.171 390 F HA -0.086 4.440 4.527 -0.002 0.000 0.300 390 F C 2.295 178.135 175.800 0.066 0.000 1.090 390 F CA 1.084 58.994 58.000 -0.150 0.000 1.293 390 F CB -1.059 37.866 39.000 -0.126 0.000 1.013 390 F HN 0.378 nan 8.300 nan 0.000 0.486 391 E N -0.339 120.015 120.200 0.257 0.000 2.204 391 E HA -0.133 4.215 4.350 -0.002 0.000 0.194 391 E C 2.250 178.933 176.600 0.138 0.000 0.989 391 E CA 0.582 57.101 56.400 0.199 0.000 0.824 391 E CB -0.081 29.712 29.700 0.155 0.000 0.756 391 E HN 0.399 nan 8.360 nan 0.000 0.477 392 R N 0.060 120.620 120.500 0.100 0.000 2.100 392 R HA 0.085 4.424 4.340 -0.002 0.000 0.220 392 R C 2.231 178.582 176.300 0.085 0.000 1.091 392 R CA 0.619 56.761 56.100 0.070 0.000 0.986 392 R CB 0.072 30.390 30.300 0.031 0.000 0.888 392 R HN 0.159 nan 8.270 nan 0.000 0.444 393 I N -0.102 120.534 120.570 0.109 0.000 2.400 393 I HA -0.093 4.076 4.170 -0.002 0.000 0.248 393 I C 0.382 176.593 176.117 0.157 0.000 1.109 393 I CA 0.917 62.283 61.300 0.111 0.000 1.425 393 I CB 0.287 38.344 38.000 0.095 0.000 1.094 393 I HN -0.017 nan 8.210 nan 0.000 0.425 394 D N -0.452 120.089 120.400 0.234 0.000 2.586 394 D HA 0.172 4.811 4.640 -0.002 0.000 0.254 394 D C -2.025 174.431 176.300 0.260 0.000 1.248 394 D CA -1.609 52.544 54.000 0.254 0.000 0.843 394 D CB 1.007 42.018 40.800 0.351 0.000 1.332 394 D HN -0.134 nan 8.370 nan 0.000 0.523 395 P HA -0.077 nan 4.420 nan 0.000 0.219 395 P C 0.817 178.203 177.300 0.144 0.000 1.146 395 P CA 0.895 64.092 63.100 0.161 0.000 0.808 395 P CB 0.426 32.190 31.700 0.106 0.000 0.779 396 E N -0.996 119.281 120.200 0.128 0.000 2.511 396 E HA -0.010 4.339 4.350 -0.002 0.000 0.196 396 E C 0.682 177.376 176.600 0.156 0.000 1.066 396 E CA 0.326 56.801 56.400 0.126 0.000 0.871 396 E CB -0.017 29.757 29.700 0.123 0.000 0.863 396 E HN 0.190 nan 8.360 nan 0.000 0.520 397 K N 0.703 121.163 120.400 0.101 0.000 2.427 397 K HA 0.317 4.636 4.320 -0.002 0.000 0.252 397 K C -0.924 175.603 176.600 -0.122 0.000 0.931 397 K CA -0.672 55.564 56.287 -0.085 0.000 0.793 397 K CB 1.367 33.729 32.500 -0.230 0.000 1.211 397 K HN -0.145 nan 8.250 nan 0.000 0.426 398 R N 2.788 123.169 120.500 -0.199 0.000 2.390 398 R HA 0.277 4.616 4.340 -0.002 0.000 0.291 398 R C -0.778 175.304 176.300 -0.363 0.000 1.070 398 R CA -0.137 55.904 56.100 -0.099 0.000 1.014 398 R CB 0.477 30.733 30.300 -0.074 0.000 1.007 398 R HN 0.330 nan 8.270 nan 0.000 0.466 399 F N 2.100 122.059 119.950 0.015 0.000 2.495 399 F HA 0.248 4.774 4.527 -0.002 0.000 0.327 399 F C 0.131 176.000 175.800 0.115 0.000 1.103 399 F CA -1.251 56.718 58.000 -0.053 0.000 0.949 399 F CB 1.245 39.952 39.000 -0.489 0.000 1.142 399 F HN 0.264 nan 8.300 nan 0.000 0.457 400 L N 4.773 126.124 121.223 0.214 0.000 2.513 400 L HA 0.389 4.727 4.340 -0.002 0.000 0.272 400 L C -0.544 176.550 176.870 0.374 0.000 1.187 400 L CA 0.339 55.304 54.840 0.208 0.000 0.895 400 L CB 0.152 42.270 42.059 0.098 0.000 1.147 400 L HN 0.713 nan 8.230 nan 0.000 0.483 401 M N 7.445 127.259 119.600 0.357 0.000 2.322 401 M HA 0.655 5.134 4.480 -0.002 0.000 0.285 401 M C -1.891 174.554 176.300 0.243 0.000 1.119 401 M CA -0.511 54.964 55.300 0.292 0.000 0.953 401 M CB 1.623 34.416 32.600 0.322 0.000 1.701 401 M HN 0.490 nan 8.290 nan 0.000 0.479 402 F N 1.673 121.797 119.950 0.291 0.000 2.678 402 F HA 0.882 5.408 4.527 -0.002 0.000 0.308 402 F C -1.197 174.897 175.800 0.489 0.000 1.118 402 F CA -0.503 57.703 58.000 0.344 0.000 0.959 402 F CB 0.901 40.157 39.000 0.427 0.000 1.305 402 F HN 0.777 nan 8.300 nan 0.000 0.443 403 S N 1.963 118.116 115.700 0.755 0.000 2.704 403 S HA 0.599 5.068 4.470 -0.002 0.000 0.296 403 S C -0.076 174.887 174.600 0.604 0.000 1.138 403 S CA -0.640 57.957 58.200 0.663 0.000 0.875 403 S CB 2.377 65.819 63.200 0.403 0.000 1.151 403 S HN 1.058 nan 8.310 nan 0.000 0.500 404 R N 0.490 121.139 120.500 0.247 0.000 2.051 404 R HA 0.248 4.587 4.340 -0.002 0.000 0.218 404 R C 0.754 176.943 176.300 -0.184 0.000 1.188 404 R CA 0.865 56.725 56.100 -0.400 0.000 0.992 404 R CB -0.489 29.379 30.300 -0.719 0.000 0.883 404 R HN 0.675 nan 8.270 nan 0.000 0.444 405 S N 0.298 115.994 115.700 -0.007 0.000 2.562 405 S HA 0.378 4.847 4.470 -0.002 0.000 0.275 405 S C -0.483 174.228 174.600 0.185 0.000 1.281 405 S CA -0.285 57.976 58.200 0.102 0.000 1.045 405 S CB 1.309 64.582 63.200 0.122 0.000 0.962 405 S HN 0.431 nan 8.310 nan 0.000 0.503 406 S N 3.134 118.954 115.700 0.199 0.000 2.688 406 S HA 0.729 5.198 4.470 -0.002 0.000 0.275 406 S C -1.523 173.329 174.600 0.419 0.000 1.175 406 S CA -0.813 57.583 58.200 0.326 0.000 0.818 406 S CB 1.129 64.493 63.200 0.274 0.000 1.157 406 S HN 1.078 nan 8.310 nan 0.000 0.482 407 Y N -0.139 120.374 120.300 0.355 0.000 2.521 407 Y HA 0.512 5.061 4.550 -0.002 0.000 0.328 407 Y C -1.118 174.949 175.900 0.278 0.000 1.151 407 Y CA -1.033 57.283 58.100 0.360 0.000 1.054 407 Y CB 0.931 39.576 38.460 0.309 0.000 1.338 407 Y HN 0.913 nan 8.280 nan 0.000 0.453 408 I N 6.186 126.758 120.570 0.003 0.000 2.906 408 I HA 0.099 4.268 4.170 -0.002 0.000 0.301 408 I C 1.087 177.143 176.117 -0.102 0.000 1.221 408 I CA 2.571 63.847 61.300 -0.039 0.000 1.435 408 I CB -0.087 37.813 38.000 -0.167 0.000 1.345 408 I HN 0.967 nan 8.210 nan 0.000 0.558 409 G N 4.592 113.363 108.800 -0.050 0.000 3.031 409 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.198 409 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.198 409 G C 0.880 175.679 174.900 -0.168 0.000 1.242 409 G CA 0.209 45.219 45.100 -0.150 0.000 0.878 409 G HN 0.486 nan 8.290 nan 0.000 0.493 410 M N 1.714 121.107 119.600 -0.345 0.000 2.143 410 M HA -0.154 4.324 4.480 -0.002 0.000 0.258 410 M C 2.421 178.812 176.300 0.153 0.000 1.071 410 M CA 2.568 58.020 55.300 0.253 0.000 1.088 410 M CB -0.604 32.267 32.600 0.452 0.000 1.360 410 M HN 0.686 nan 8.290 nan 0.000 0.404 411 H N -0.587 118.278 119.070 -0.342 0.000 2.539 411 H HA -0.149 4.405 4.556 -0.002 0.000 0.292 411 H C 1.342 176.508 175.328 -0.271 0.000 1.069 411 H CA 1.206 56.869 56.048 -0.641 0.000 1.244 411 H CB -0.718 28.211 29.762 -1.389 0.000 1.365 411 H HN 0.494 nan 8.280 nan 0.000 0.575 412 R N -0.606 119.364 120.500 -0.883 0.000 2.276 412 R HA 0.036 4.375 4.340 -0.002 0.000 0.196 412 R C 0.627 176.619 176.300 -0.513 0.000 0.961 412 R CA 0.589 56.175 56.100 -0.856 0.000 1.024 412 R CB 0.289 29.899 30.300 -1.149 0.000 0.940 412 R HN 0.370 nan 8.270 nan 0.000 0.480 413 Y N -1.241 119.047 120.300 -0.018 0.000 2.471 413 Y HA 0.409 4.957 4.550 -0.002 0.000 0.249 413 Y C 0.856 176.634 175.900 -0.203 0.000 1.116 413 Y CA -0.110 57.991 58.100 0.002 0.000 1.240 413 Y CB 1.752 40.214 38.460 0.004 0.000 1.251 413 Y HN 0.013 nan 8.280 nan 0.000 0.527 414 G N -0.882 107.789 108.800 -0.216 0.000 2.325 414 G HA2 0.419 4.378 3.960 -0.002 0.000 0.297 414 G HA3 0.419 4.378 3.960 -0.002 0.000 0.297 414 G C -0.586 174.315 174.900 0.002 0.000 1.448 414 G CA -0.328 44.381 45.100 -0.653 0.000 0.838 414 G HN 0.246 nan 8.290 nan 0.000 0.579 415 G N -1.275 107.663 108.800 0.230 0.000 2.525 415 G HA2 0.821 4.780 3.960 -0.002 0.000 0.287 415 G HA3 0.821 4.780 3.960 -0.002 0.000 0.287 415 G C -0.134 175.117 174.900 0.585 0.000 1.350 415 G CA 0.012 45.473 45.100 0.603 0.000 1.039 415 G HN 1.706 nan 8.290 nan 0.000 0.513 416 I N -3.435 117.429 120.570 0.490 0.000 2.969 416 I HA 0.835 5.004 4.170 -0.002 0.000 0.307 416 I C -1.357 174.979 176.117 0.364 0.000 1.149 416 I CA -1.456 60.106 61.300 0.438 0.000 1.008 416 I CB 2.454 40.577 38.000 0.205 0.000 1.232 416 I HN 0.755 nan 8.210 nan 0.000 0.435 417 W N 5.486 126.877 121.300 0.152 0.000 2.736 417 W HA 0.788 5.447 4.660 -0.002 0.000 0.335 417 W C -1.626 174.943 176.519 0.083 0.000 1.059 417 W CA -1.419 55.939 57.345 0.021 0.000 1.226 417 W CB 1.435 30.858 29.460 -0.063 0.000 1.416 417 W HN 0.707 nan 8.180 nan 0.000 0.505 418 M N 5.129 124.724 119.600 -0.009 0.000 2.129 418 M HA 0.736 5.215 4.480 -0.002 0.000 0.348 418 M C -0.459 175.872 176.300 0.052 0.000 1.116 418 M CA -0.553 54.712 55.300 -0.059 0.000 1.022 418 M CB 1.019 33.627 32.600 0.013 0.000 1.599 418 M HN 0.769 nan 8.290 nan 0.000 0.449 419 G N 3.159 111.983 108.800 0.040 0.000 2.695 419 G HA2 0.706 4.665 3.960 -0.002 0.000 0.290 419 G HA3 0.706 4.665 3.960 -0.002 0.000 0.290 419 G C -1.783 173.330 174.900 0.355 0.000 1.410 419 G CA -0.604 44.635 45.100 0.232 0.000 0.844 419 G HN 0.720 nan 8.290 nan 0.000 0.478 420 D N -1.980 118.601 120.400 0.301 0.000 3.225 420 D HA 0.220 4.859 4.640 -0.002 0.000 0.294 420 D C -0.102 176.250 176.300 0.088 0.000 1.306 420 D CA -0.665 53.476 54.000 0.236 0.000 1.019 420 D CB 0.304 41.179 40.800 0.125 0.000 1.344 420 D HN 0.232 nan 8.370 nan 0.000 0.615 421 N N -0.486 118.192 118.700 -0.037 0.000 2.251 421 N HA 0.098 4.837 4.740 -0.002 0.000 0.217 421 N C -0.519 174.877 175.510 -0.189 0.000 1.124 421 N CA -0.041 52.989 53.050 -0.033 0.000 0.843 421 N CB 0.803 39.305 38.487 0.024 0.000 1.024 421 N HN 0.126 nan 8.380 nan 0.000 0.501 422 K N 0.387 120.546 120.400 -0.401 0.000 2.426 422 K HA 0.331 4.650 4.320 -0.002 0.000 0.251 422 K C -0.636 175.543 176.600 -0.701 0.000 0.941 422 K CA -0.513 55.325 56.287 -0.748 0.000 0.808 422 K CB 2.279 33.758 32.500 -1.703 0.000 1.265 422 K HN -0.296 nan 8.250 nan 0.000 0.432 423 S N 2.267 117.659 115.700 -0.512 0.000 2.665 423 S HA 0.327 4.795 4.470 -0.002 0.000 0.230 423 S C -1.082 173.470 174.600 -0.080 0.000 1.326 423 S CA -0.762 57.261 58.200 -0.296 0.000 1.055 423 S CB -0.020 63.087 63.200 -0.155 0.000 1.178 423 S HN 0.266 nan 8.310 nan 0.000 0.489 424 W N 0.804 121.951 121.300 -0.255 0.000 2.606 424 W HA 0.379 5.039 4.660 -0.001 0.000 0.332 424 W C 0.388 176.856 176.519 -0.085 0.000 1.052 424 W CA -2.251 54.997 57.345 -0.162 0.000 1.223 424 W CB 0.149 29.451 29.460 -0.264 0.000 1.383 424 W HN 0.619 nan 8.180 nan 0.000 0.524 425 W N 1.201 122.667 121.300 0.277 0.000 2.335 425 W HA -0.270 4.389 4.660 -0.002 0.000 0.311 425 W C 2.626 179.328 176.519 0.305 0.000 1.213 425 W CA 2.969 60.465 57.345 0.252 0.000 1.274 425 W CB -1.033 28.540 29.460 0.188 0.000 1.148 425 W HN 0.369 nan 8.180 nan 0.000 0.498 426 S N -0.994 115.014 115.700 0.515 0.000 2.420 426 S HA -0.296 4.173 4.470 -0.002 0.000 0.237 426 S C 1.471 176.345 174.600 0.457 0.000 1.023 426 S CA 1.747 60.202 58.200 0.425 0.000 0.991 426 S CB -0.872 62.523 63.200 0.324 0.000 0.792 426 S HN 0.315 nan 8.310 nan 0.000 0.488 427 H N 1.790 121.044 119.070 0.308 0.000 2.421 427 H HA 0.178 4.733 4.556 -0.002 0.000 0.298 427 H C 1.928 177.362 175.328 0.176 0.000 1.087 427 H CA 1.165 57.343 56.048 0.218 0.000 1.330 427 H CB -0.606 29.259 29.762 0.172 0.000 1.388 427 H HN 0.468 nan 8.280 nan 0.000 0.526 428 I N -0.506 120.260 120.570 0.328 0.000 2.208 428 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 428 I C 2.209 178.417 176.117 0.151 0.000 1.097 428 I CA 0.942 62.422 61.300 0.300 0.000 1.363 428 I CB -0.247 37.977 38.000 0.374 0.000 1.051 428 I HN 0.172 nan 8.210 nan 0.000 0.413 429 L N 0.353 121.616 121.223 0.067 0.000 2.072 429 L HA -0.146 4.192 4.340 -0.002 0.000 0.205 429 L C 2.215 179.029 176.870 -0.093 0.000 1.079 429 L CA 1.516 56.242 54.840 -0.191 0.000 0.752 429 L CB -0.586 41.260 42.059 -0.356 0.000 0.906 429 L HN 0.129 nan 8.230 nan 0.000 0.436 430 L N 0.131 121.347 121.223 -0.010 0.000 1.989 430 L HA -0.255 4.084 4.340 -0.002 0.000 0.211 430 L C 2.310 179.143 176.870 -0.061 0.000 1.071 430 L CA 1.879 56.689 54.840 -0.050 0.000 0.749 430 L CB -1.151 40.839 42.059 -0.115 0.000 0.890 430 L HN 0.408 nan 8.230 nan 0.000 0.431 431 N N -0.301 118.387 118.700 -0.020 0.000 2.069 431 N HA -0.239 4.500 4.740 -0.002 0.000 0.191 431 N C 1.912 177.388 175.510 -0.056 0.000 1.031 431 N CA 1.821 54.870 53.050 -0.002 0.000 0.852 431 N CB -0.656 37.894 38.487 0.105 0.000 1.018 431 N HN 0.354 nan 8.380 nan 0.000 0.423 432 L N 1.939 123.120 121.223 -0.069 0.000 2.013 432 L HA -0.168 4.171 4.340 -0.002 0.000 0.212 432 L C 2.023 178.788 176.870 -0.174 0.000 1.073 432 L CA 1.808 56.560 54.840 -0.147 0.000 0.753 432 L CB -0.342 41.636 42.059 -0.135 0.000 0.890 432 L HN 0.045 nan 8.230 nan 0.000 0.432 433 K N -1.222 119.099 120.400 -0.132 0.000 2.209 433 K HA -0.159 4.160 4.320 -0.002 0.000 0.204 433 K C 2.098 178.641 176.600 -0.095 0.000 1.048 433 K CA 1.630 57.850 56.287 -0.111 0.000 0.940 433 K CB -0.221 32.227 32.500 -0.086 0.000 0.729 433 K HN 0.410 nan 8.250 nan 0.000 0.451 434 M N 0.636 120.184 119.600 -0.087 0.000 2.254 434 M HA -0.106 4.373 4.480 -0.002 0.000 0.265 434 M C 1.857 178.129 176.300 -0.047 0.000 1.066 434 M CA 1.168 56.433 55.300 -0.059 0.000 1.123 434 M CB -0.075 32.495 32.600 -0.050 0.000 1.388 434 M HN 0.109 nan 8.290 nan 0.000 0.425 435 L N 0.340 121.504 121.223 -0.099 0.000 1.955 435 L HA -0.178 4.161 4.340 -0.002 0.000 0.213 435 L C -0.490 176.395 176.870 0.025 0.000 1.072 435 L CA 1.526 56.327 54.840 -0.065 0.000 0.755 435 L CB -2.519 39.336 42.059 -0.340 0.000 0.888 435 L HN 0.161 nan 8.230 nan 0.000 0.432 436 P HA -0.188 nan 4.420 nan 0.000 0.216 436 P C 1.559 178.858 177.300 -0.002 0.000 1.154 436 P CA 1.901 64.983 63.100 -0.029 0.000 0.865 436 P CB -0.052 31.556 31.700 -0.153 0.000 0.789 437 S N 0.002 115.700 115.700 -0.004 0.000 2.399 437 S HA -0.079 4.390 4.470 -0.002 0.000 0.231 437 S C 2.091 176.749 174.600 0.096 0.000 1.022 437 S CA 0.993 59.209 58.200 0.028 0.000 0.983 437 S CB -0.985 62.212 63.200 -0.004 0.000 0.803 437 S HN 0.144 nan 8.310 nan 0.000 0.480 438 L N 1.512 122.803 121.223 0.113 0.000 2.240 438 L HA 0.018 4.357 4.340 -0.002 0.000 0.211 438 L C 2.211 179.221 176.870 0.233 0.000 1.106 438 L CA 0.687 55.633 54.840 0.176 0.000 0.793 438 L CB -0.380 41.774 42.059 0.158 0.000 0.927 438 L HN 0.338 nan 8.230 nan 0.000 0.446 439 N N -0.184 118.633 118.700 0.195 0.000 2.270 439 N HA -0.108 4.631 4.740 -0.002 0.000 0.181 439 N C 1.869 177.472 175.510 0.155 0.000 1.016 439 N CA 1.128 54.285 53.050 0.178 0.000 0.870 439 N CB -0.006 38.600 38.487 0.199 0.000 0.979 439 N HN 0.370 nan 8.380 nan 0.000 0.431 440 M N 0.024 119.737 119.600 0.188 0.000 2.213 440 M HA -0.105 4.374 4.480 -0.002 0.000 0.263 440 M C 1.522 178.016 176.300 0.323 0.000 1.062 440 M CA 1.068 56.539 55.300 0.285 0.000 1.105 440 M CB -0.037 32.731 32.600 0.281 0.000 1.385 440 M HN 0.168 nan 8.290 nan 0.000 0.417 441 C N -0.068 119.374 119.300 0.236 0.000 2.780 441 C HA 0.465 4.924 4.460 -0.002 0.000 0.287 441 C C 1.695 176.520 174.990 -0.275 0.000 1.288 441 C CA 0.110 59.212 59.018 0.140 0.000 1.713 441 C CB -0.911 26.968 27.740 0.232 0.000 1.955 441 C HN 0.857 nan 8.230 nan 0.000 0.613 442 G N 0.675 109.318 108.800 -0.261 0.000 2.232 442 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.226 442 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.226 442 G C -0.092 174.605 174.900 -0.340 0.000 0.996 442 G CA -0.451 44.336 45.100 -0.522 0.000 0.626 442 G HN 0.442 nan 8.290 nan 0.000 0.509 443 F N 1.767 121.716 119.950 -0.001 0.000 2.404 443 F HA 0.676 5.201 4.527 -0.002 0.000 0.359 443 F C 1.665 177.546 175.800 0.134 0.000 1.134 443 F CA -0.200 57.863 58.000 0.105 0.000 1.160 443 F CB 0.884 39.917 39.000 0.055 0.000 1.186 443 F HN -0.016 nan 8.300 nan 0.000 0.526 444 M N 1.365 121.150 119.600 0.309 0.000 2.669 444 M HA 0.068 4.547 4.480 -0.002 0.000 0.248 444 M C 0.147 176.672 176.300 0.375 0.000 1.382 444 M CA 0.068 55.521 55.300 0.255 0.000 1.158 444 M CB 0.244 32.834 32.600 -0.017 0.000 1.371 444 M HN 0.357 nan 8.290 nan 0.000 0.540 445 Y N 4.501 125.051 120.300 0.416 0.000 2.529 445 Y HA 0.059 4.608 4.550 -0.002 0.000 0.342 445 Y C 0.280 176.278 175.900 0.163 0.000 1.249 445 Y CA 0.115 58.343 58.100 0.213 0.000 1.810 445 Y CB -0.506 38.130 38.460 0.293 0.000 1.653 445 Y HN 0.120 nan 8.280 nan 0.000 0.451 446 T N 0.717 115.155 114.554 -0.192 0.000 2.901 446 T HA 0.959 5.308 4.350 -0.002 0.000 0.293 446 T C -0.068 174.467 174.700 -0.275 0.000 1.084 446 T CA -0.465 61.559 62.100 -0.127 0.000 1.008 446 T CB 2.061 70.973 68.868 0.072 0.000 1.170 446 T HN 0.641 nan 8.240 nan 0.000 0.509 447 G N -0.793 107.905 108.800 -0.170 0.000 2.466 447 G HA2 0.730 4.688 3.960 -0.002 0.000 0.291 447 G HA3 0.730 4.688 3.960 -0.002 0.000 0.291 447 G C -1.549 173.364 174.900 0.021 0.000 1.460 447 G CA -0.369 44.645 45.100 -0.142 0.000 0.791 447 G HN 1.113 nan 8.290 nan 0.000 0.505 448 A N -0.324 122.559 122.820 0.105 0.000 2.387 448 A HA 0.910 5.229 4.320 -0.002 0.000 0.303 448 A C -1.265 176.633 177.584 0.523 0.000 1.145 448 A CA -0.609 51.617 52.037 0.316 0.000 0.801 448 A CB 1.884 21.103 19.000 0.364 0.000 1.342 448 A HN 0.515 nan 8.150 nan 0.000 0.440 449 D N -0.504 120.194 120.400 0.496 0.000 2.419 449 D HA 0.497 5.136 4.640 -0.002 0.000 0.234 449 D C -1.367 174.945 176.300 0.020 0.000 1.014 449 D CA -0.201 54.035 54.000 0.393 0.000 0.919 449 D CB 1.960 43.003 40.800 0.405 0.000 1.366 449 D HN 0.188 nan 8.370 nan 0.000 0.490 450 L N 1.963 123.071 121.223 -0.191 0.000 2.504 450 L HA 0.382 4.721 4.340 -0.002 0.000 0.249 450 L C 0.826 177.625 176.870 -0.119 0.000 1.120 450 L CA -0.236 54.380 54.840 -0.373 0.000 0.997 450 L CB 0.457 42.149 42.059 -0.611 0.000 1.349 450 L HN 0.409 nan 8.230 nan 0.000 0.439 457 T N 2.848 117.404 114.554 0.003 0.000 2.761 457 T HA 0.373 4.721 4.350 -0.002 0.000 0.296 457 T C 0.694 175.415 174.700 0.034 0.000 0.934 457 T CA -0.185 61.912 62.100 -0.006 0.000 1.091 457 T CB 0.907 69.760 68.868 -0.025 0.000 0.896 457 T HN 0.399 nan 8.240 nan 0.000 0.515 458 T N 1.216 115.805 114.554 0.058 0.000 2.899 458 T HA 0.272 4.621 4.350 -0.002 0.000 0.295 458 T C 1.449 176.213 174.700 0.106 0.000 1.033 458 T CA -1.003 61.157 62.100 0.101 0.000 1.084 458 T CB 1.268 70.237 68.868 0.169 0.000 0.979 458 T HN 0.590 nan 8.240 nan 0.000 0.532 459 R N 1.250 121.820 120.500 0.117 0.000 2.113 459 R HA -0.204 4.134 4.340 -0.002 0.000 0.244 459 R C 1.893 178.294 176.300 0.168 0.000 1.142 459 R CA 2.497 58.676 56.100 0.133 0.000 0.953 459 R CB -0.643 29.726 30.300 0.114 0.000 0.860 459 R HN 0.925 nan 8.270 nan 0.000 0.438 460 D N 0.596 121.120 120.400 0.207 0.000 2.149 460 D HA -0.220 4.419 4.640 -0.002 0.000 0.198 460 D C 1.992 178.463 176.300 0.286 0.000 0.990 460 D CA 0.932 55.109 54.000 0.294 0.000 0.839 460 D CB -0.569 40.445 40.800 0.357 0.000 0.948 460 D HN 0.318 nan 8.370 nan 0.000 0.460 461 L N -0.066 121.220 121.223 0.105 0.000 2.027 461 L HA -0.026 4.313 4.340 -0.002 0.000 0.206 461 L C 2.325 179.101 176.870 -0.156 0.000 1.074 461 L CA 1.142 55.721 54.840 -0.435 0.000 0.745 461 L CB -0.970 40.764 42.059 -0.541 0.000 0.898 461 L HN 0.071 nan 8.230 nan 0.000 0.433 462 L N -0.622 120.618 121.223 0.028 0.000 2.013 462 L HA -0.242 4.097 4.340 -0.002 0.000 0.212 462 L C 2.366 179.364 176.870 0.215 0.000 1.073 462 L CA 1.967 56.917 54.840 0.182 0.000 0.753 462 L CB -0.752 41.446 42.059 0.231 0.000 0.890 462 L HN 0.327 nan 8.230 nan 0.000 0.432 463 L N -1.239 120.091 121.223 0.178 0.000 2.056 463 L HA -0.165 4.173 4.340 -0.002 0.000 0.207 463 L C 2.727 179.686 176.870 0.148 0.000 1.078 463 L CA 0.849 55.781 54.840 0.153 0.000 0.749 463 L CB -0.521 41.635 42.059 0.162 0.000 0.901 463 L HN 0.217 nan 8.230 nan 0.000 0.433 464 R N -0.692 119.922 120.500 0.191 0.000 2.115 464 R HA -0.131 4.207 4.340 -0.002 0.000 0.230 464 R C 2.105 178.543 176.300 0.229 0.000 1.111 464 R CA 1.058 57.299 56.100 0.234 0.000 0.976 464 R CB -0.887 29.634 30.300 0.370 0.000 0.870 464 R HN 0.249 nan 8.270 nan 0.000 0.445 465 F N 1.535 121.491 119.950 0.011 0.000 2.102 465 F HA -0.102 4.424 4.527 -0.002 0.000 0.298 465 F C 1.985 177.824 175.800 0.065 0.000 1.105 465 F CA 1.208 59.224 58.000 0.027 0.000 1.239 465 F CB -0.373 38.622 39.000 -0.008 0.000 0.991 465 F HN -0.119 nan 8.300 nan 0.000 0.474 466 L N -0.299 120.921 121.223 -0.005 0.000 2.201 466 L HA -0.112 4.227 4.340 -0.002 0.000 0.212 466 L C 2.517 179.310 176.870 -0.127 0.000 1.105 466 L CA 0.992 55.744 54.840 -0.146 0.000 0.775 466 L CB -1.019 40.968 42.059 -0.121 0.000 0.913 466 L HN 0.236 nan 8.230 nan 0.000 0.440 467 A N -0.464 122.347 122.820 -0.015 0.000 2.167 467 A HA -0.090 4.229 4.320 -0.002 0.000 0.214 467 A C 2.053 179.728 177.584 0.152 0.000 1.151 467 A CA 0.712 52.775 52.037 0.042 0.000 0.735 467 A CB -0.170 18.903 19.000 0.122 0.000 0.802 467 A HN 0.339 nan 8.150 nan 0.000 0.467 468 L N -0.655 120.630 121.223 0.103 0.000 2.130 468 L HA 0.242 4.581 4.340 -0.002 0.000 0.200 468 L C 2.271 179.206 176.870 0.109 0.000 1.075 468 L CA 2.198 57.139 54.840 0.169 0.000 0.768 468 L CB -1.093 41.020 42.059 0.089 0.000 0.933 468 L HN 0.211 nan 8.230 nan 0.000 0.451 469 G N -0.565 108.151 108.800 -0.140 0.000 2.479 469 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.220 469 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.220 469 G C 1.554 176.382 174.900 -0.119 0.000 1.115 469 G CA 1.010 46.002 45.100 -0.181 0.000 0.757 469 G HN 0.326 nan 8.290 nan 0.000 0.560 470 V N 0.070 119.870 119.914 -0.191 0.000 2.313 470 V HA -0.252 3.866 4.120 -0.002 0.000 0.253 470 V C 2.315 178.208 176.094 -0.336 0.000 1.070 470 V CA 2.055 64.120 62.300 -0.392 0.000 1.057 470 V CB -0.474 30.918 31.823 -0.719 0.000 0.653 470 V HN 0.445 nan 8.190 nan 0.000 0.450 471 F N -0.432 119.602 119.950 0.140 0.000 2.731 471 F HA 0.144 4.670 4.527 -0.002 0.000 0.298 471 F C 1.389 177.443 175.800 0.424 0.000 1.106 471 F CA 0.237 58.416 58.000 0.299 0.000 1.329 471 F CB -0.416 38.816 39.000 0.386 0.000 1.100 471 F HN 0.116 nan 8.300 nan 0.000 0.592 472 T N -1.479 113.316 114.554 0.401 0.000 2.794 472 T HA 0.194 4.543 4.350 -0.002 0.000 0.296 472 T C -1.919 172.714 174.700 -0.111 0.000 0.949 472 T CA -1.937 60.325 62.100 0.269 0.000 1.101 472 T CB 1.519 70.447 68.868 0.100 0.000 0.905 472 T HN -0.182 nan 8.240 nan 0.000 0.516 473 P HA -0.043 nan 4.420 nan 0.000 0.217 473 P C 0.340 176.992 177.300 -1.080 0.000 1.148 473 P CA 0.488 63.063 63.100 -0.874 0.000 0.828 473 P CB 0.049 31.199 31.700 -0.918 0.000 0.783 474 L N -0.511 120.101 121.223 -1.019 0.000 2.264 474 L HA 0.477 4.816 4.340 -0.002 0.000 0.289 474 L C -0.425 176.191 176.870 -0.425 0.000 1.044 474 L CA -0.220 54.126 54.840 -0.824 0.000 0.807 474 L CB 0.550 42.033 42.059 -0.960 0.000 1.192 474 L HN -0.184 nan 8.230 nan 0.000 0.425 475 M N 7.207 126.636 119.600 -0.285 0.000 2.035 475 M HA 0.493 4.972 4.480 -0.002 0.000 0.286 475 M C -1.431 174.798 176.300 -0.119 0.000 0.907 475 M CA -0.486 54.722 55.300 -0.154 0.000 0.935 475 M CB 0.556 33.124 32.600 -0.053 0.000 1.557 475 M HN 0.814 nan 8.290 nan 0.000 0.426 476 R N 1.294 121.715 120.500 -0.132 0.000 2.725 476 R HA 0.559 4.898 4.340 -0.002 0.000 0.277 476 R C -1.597 174.740 176.300 0.062 0.000 0.987 476 R CA -0.871 55.133 56.100 -0.160 0.000 0.901 476 R CB 1.527 31.660 30.300 -0.278 0.000 1.207 476 R HN 0.407 nan 8.270 nan 0.000 0.463 477 D N 1.322 121.789 120.400 0.110 0.000 2.499 477 D HA 0.137 4.776 4.640 -0.002 0.000 0.225 477 D C -1.264 175.167 176.300 0.219 0.000 1.124 477 D CA -0.358 53.834 54.000 0.320 0.000 0.938 477 D CB 0.247 41.386 40.800 0.566 0.000 1.014 477 D HN 0.599 nan 8.370 nan 0.000 0.517 478 H N 2.033 121.143 119.070 0.067 0.000 2.638 478 H HA 0.672 5.227 4.556 -0.002 0.000 0.303 478 H C -0.539 174.840 175.328 0.084 0.000 1.034 478 H CA -0.492 55.563 56.048 0.012 0.000 1.225 478 H CB 0.773 30.419 29.762 -0.194 0.000 1.394 478 H HN 0.344 nan 8.280 nan 0.000 0.477 479 A N 3.634 126.282 122.820 -0.287 0.000 3.200 479 A HA 0.924 5.243 4.320 -0.002 0.000 0.208 479 A C -0.625 176.866 177.584 -0.155 0.000 1.360 479 A CA -0.163 51.787 52.037 -0.144 0.000 0.892 479 A CB 0.344 19.305 19.000 -0.066 0.000 1.600 479 A HN 0.758 nan 8.150 nan 0.000 0.501 480 A N -1.606 121.178 122.820 -0.060 0.000 2.386 480 A HA 0.806 5.125 4.320 -0.002 0.000 0.308 480 A C -0.049 177.452 177.584 -0.139 0.000 1.128 480 A CA 0.450 52.455 52.037 -0.053 0.000 0.789 480 A CB 0.817 19.822 19.000 0.009 0.000 1.325 480 A HN 2.176 nan 8.150 nan 0.000 0.437 481 E N -0.868 119.211 120.200 -0.202 0.000 6.021 481 E HA 0.265 4.614 4.350 -0.002 0.000 0.249 481 E C 0.274 176.777 176.600 -0.163 0.000 1.413 481 E CA 1.186 57.486 56.400 -0.168 0.000 2.402 481 E CB -1.469 28.167 29.700 -0.106 0.000 1.823 481 E HN 2.852 nan 8.360 nan 0.000 0.496 493 N N 2.710 121.420 118.700 0.016 0.000 2.684 493 N HA -0.211 4.528 4.740 -0.002 0.000 0.284 493 N C 1.002 176.534 175.510 0.036 0.000 1.067 493 N CA 0.578 53.642 53.050 0.024 0.000 0.791 493 N CB -0.183 38.324 38.487 0.033 0.000 0.934 493 N HN 0.505 nan 8.380 nan 0.000 0.566 494 I N -0.290 120.287 120.570 0.012 0.000 2.761 494 I HA -0.259 3.909 4.170 -0.002 0.000 0.266 494 I C 2.175 178.334 176.117 0.071 0.000 1.239 494 I CA 1.500 62.812 61.300 0.021 0.000 1.451 494 I CB -1.081 36.884 38.000 -0.059 0.000 1.096 494 I HN 0.607 nan 8.210 nan 0.000 0.465 495 E N 2.031 122.261 120.200 0.051 0.000 2.204 495 E HA -0.245 4.104 4.350 -0.002 0.000 0.194 495 E C 1.040 177.675 176.600 0.058 0.000 0.989 495 E CA 1.362 57.791 56.400 0.047 0.000 0.824 495 E CB -0.323 29.395 29.700 0.030 0.000 0.756 495 E HN 0.469 nan 8.360 nan 0.000 0.477 496 D N 0.623 121.070 120.400 0.079 0.000 2.103 496 D HA -0.085 4.554 4.640 -0.002 0.000 0.199 496 D C 1.738 178.089 176.300 0.085 0.000 0.978 496 D CA 0.773 54.821 54.000 0.079 0.000 0.829 496 D CB -0.744 40.114 40.800 0.096 0.000 0.981 496 D HN 0.189 nan 8.370 nan 0.000 0.464 497 F N 1.874 121.805 119.950 -0.031 0.000 2.065 497 F HA -0.243 4.283 4.527 -0.002 0.000 0.298 497 F C 2.530 178.268 175.800 -0.104 0.000 1.112 497 F CA 1.766 59.728 58.000 -0.064 0.000 1.212 497 F CB 0.018 38.974 39.000 -0.075 0.000 0.975 497 F HN -0.195 nan 8.300 nan 0.000 0.476 498 R N -0.172 120.386 120.500 0.096 0.000 2.091 498 R HA -0.168 4.170 4.340 -0.002 0.000 0.238 498 R C 2.395 178.649 176.300 -0.077 0.000 1.136 498 R CA 1.799 57.894 56.100 -0.009 0.000 0.959 498 R CB -0.630 29.691 30.300 0.035 0.000 0.856 498 R HN 0.286 nan 8.270 nan 0.000 0.437 499 S N -0.041 115.634 115.700 -0.043 0.000 2.365 499 S HA -0.140 4.328 4.470 -0.002 0.000 0.225 499 S C 1.930 176.472 174.600 -0.097 0.000 1.039 499 S CA 1.547 59.722 58.200 -0.041 0.000 1.033 499 S CB -0.210 62.988 63.200 -0.003 0.000 0.887 499 S HN 0.191 nan 8.310 nan 0.000 0.447 500 V N 1.717 121.542 119.914 -0.148 0.000 2.261 500 V HA -0.160 3.959 4.120 -0.002 0.000 0.246 500 V C 2.040 177.959 176.094 -0.291 0.000 1.047 500 V CA 1.687 63.860 62.300 -0.211 0.000 1.015 500 V CB -0.595 31.090 31.823 -0.229 0.000 0.642 500 V HN 0.435 nan 8.190 nan 0.000 0.446 501 I N 0.466 120.805 120.570 -0.385 0.000 2.454 501 I HA -0.208 3.960 4.170 -0.002 0.000 0.254 501 I C 2.273 178.313 176.117 -0.127 0.000 1.156 501 I CA 1.133 62.218 61.300 -0.357 0.000 1.433 501 I CB -0.453 37.182 38.000 -0.607 0.000 1.082 501 I HN 0.344 nan 8.210 nan 0.000 0.432 502 N N 1.063 119.683 118.700 -0.134 0.000 2.120 502 N HA -0.125 4.614 4.740 -0.002 0.000 0.188 502 N C 1.969 177.398 175.510 -0.135 0.000 1.024 502 N CA 1.578 54.584 53.050 -0.074 0.000 0.852 502 N CB -0.432 38.023 38.487 -0.053 0.000 1.003 502 N HN 0.348 nan 8.380 nan 0.000 0.424 503 A N 1.207 123.850 122.820 -0.294 0.000 1.917 503 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 503 A C 2.249 179.492 177.584 -0.569 0.000 1.182 503 A CA 1.870 53.482 52.037 -0.707 0.000 0.633 503 A CB -0.507 18.029 19.000 -0.773 0.000 0.819 503 A HN 0.227 nan 8.150 nan 0.000 0.448 504 R N -0.922 119.372 120.500 -0.343 0.000 2.082 504 R HA -0.184 4.154 4.340 -0.002 0.000 0.234 504 R C 1.824 178.023 176.300 -0.168 0.000 1.136 504 R CA 2.349 58.296 56.100 -0.255 0.000 0.935 504 R CB -1.300 28.905 30.300 -0.158 0.000 0.842 504 R HN 0.525 nan 8.270 nan 0.000 0.430 505 Y N 0.673 120.893 120.300 -0.134 0.000 2.128 505 Y HA -0.131 4.417 4.550 -0.002 0.000 0.284 505 Y C 2.413 178.277 175.900 -0.060 0.000 1.154 505 Y CA 2.103 60.168 58.100 -0.058 0.000 1.149 505 Y CB -0.279 38.164 38.460 -0.029 0.000 0.976 505 Y HN 0.097 nan 8.280 nan 0.000 0.505 506 R N -0.215 120.298 120.500 0.022 0.000 2.139 506 R HA -0.179 4.160 4.340 -0.002 0.000 0.243 506 R C 1.687 177.988 176.300 0.001 0.000 1.145 506 R CA 1.462 57.565 56.100 0.004 0.000 0.976 506 R CB -0.526 29.759 30.300 -0.025 0.000 0.866 506 R HN 0.373 nan 8.270 nan 0.000 0.449 507 L N 0.013 121.189 121.223 -0.077 0.000 2.607 507 L HA 0.025 4.364 4.340 -0.002 0.000 0.228 507 L C 1.914 178.846 176.870 0.103 0.000 1.123 507 L CA -0.215 54.641 54.840 0.026 0.000 0.890 507 L CB 0.311 42.340 42.059 -0.049 0.000 1.103 507 L HN -0.038 nan 8.230 nan 0.000 0.468 508 V N 1.266 121.197 119.914 0.028 0.000 2.252 508 V HA -0.222 3.896 4.120 -0.002 0.000 0.249 508 V C -0.092 176.036 176.094 0.057 0.000 1.056 508 V CA 2.281 64.593 62.300 0.021 0.000 1.022 508 V CB -1.392 30.371 31.823 -0.100 0.000 0.641 508 V HN 0.356 nan 8.190 nan 0.000 0.445 509 P HA -0.227 nan 4.420 nan 0.000 0.216 509 P C 1.564 178.988 177.300 0.207 0.000 1.154 509 P CA 1.858 65.040 63.100 0.136 0.000 0.865 509 P CB -0.157 31.625 31.700 0.137 0.000 0.789 510 Y N 0.461 120.819 120.300 0.097 0.000 2.133 510 Y HA -0.151 4.397 4.550 -0.002 0.000 0.287 510 Y C 2.098 178.095 175.900 0.163 0.000 1.134 510 Y CA 1.517 59.677 58.100 0.100 0.000 1.133 510 Y CB -1.115 37.346 38.460 0.003 0.000 0.987 510 Y HN -0.239 nan 8.280 nan 0.000 0.502 511 L N -1.087 120.173 121.223 0.063 0.000 2.083 511 L HA -0.216 4.122 4.340 -0.002 0.000 0.209 511 L C 2.334 179.270 176.870 0.110 0.000 1.083 511 L CA 1.728 56.650 54.840 0.136 0.000 0.752 511 L CB -1.077 41.275 42.059 0.488 0.000 0.899 511 L HN 0.298 nan 8.230 nan 0.000 0.433 512 Y N 0.496 120.568 120.300 -0.379 0.000 2.181 512 Y HA -0.280 4.269 4.550 -0.002 0.000 0.288 512 Y C 2.974 178.672 175.900 -0.336 0.000 1.146 512 Y CA 1.524 59.097 58.100 -0.879 0.000 1.164 512 Y CB -0.299 37.574 38.460 -0.978 0.000 0.982 512 Y HN 0.117 nan 8.280 nan 0.000 0.515 513 S N -0.209 115.399 115.700 -0.152 0.000 2.359 513 S HA -0.195 4.274 4.470 -0.002 0.000 0.224 513 S C 1.951 176.452 174.600 -0.165 0.000 1.035 513 S CA 1.702 59.841 58.200 -0.100 0.000 1.018 513 S CB -0.348 62.944 63.200 0.155 0.000 0.876 513 S HN 0.568 nan 8.310 nan 0.000 0.448 514 E N -0.161 119.936 120.200 -0.172 0.000 2.107 514 E HA -0.064 4.284 4.350 -0.002 0.000 0.191 514 E C 1.682 178.285 176.600 0.006 0.000 0.982 514 E CA 0.833 57.153 56.400 -0.135 0.000 0.809 514 E CB -0.599 28.907 29.700 -0.323 0.000 0.756 514 E HN 0.793 nan 8.360 nan 0.000 0.459 515 Y N 0.894 121.199 120.300 0.009 0.000 2.114 515 Y HA -0.244 4.305 4.550 -0.002 0.000 0.284 515 Y C 2.259 177.987 175.900 -0.287 0.000 1.143 515 Y CA 1.673 59.757 58.100 -0.026 0.000 1.135 515 Y CB -0.021 38.440 38.460 0.001 0.000 0.980 515 Y HN -0.058 nan 8.280 nan 0.000 0.499 516 M N 0.274 119.663 119.600 -0.351 0.000 2.117 516 M HA -0.221 4.258 4.480 -0.002 0.000 0.262 516 M C 2.015 177.935 176.300 -0.632 0.000 1.065 516 M CA 1.793 56.675 55.300 -0.696 0.000 1.114 516 M CB -1.063 30.727 32.600 -1.350 0.000 1.361 516 M HN 0.195 nan 8.290 nan 0.000 0.408 517 K N -0.094 120.024 120.400 -0.469 0.000 2.147 517 K HA -0.038 4.281 4.320 -0.002 0.000 0.205 517 K C 2.068 178.540 176.600 -0.214 0.000 1.049 517 K CA 1.373 57.502 56.287 -0.264 0.000 0.936 517 K CB -0.180 32.253 32.500 -0.112 0.000 0.722 517 K HN 0.321 nan 8.250 nan 0.000 0.446 518 A N 1.030 123.708 122.820 -0.238 0.000 1.898 518 A HA 0.043 4.361 4.320 -0.002 0.000 0.214 518 A C 2.334 179.752 177.584 -0.277 0.000 1.183 518 A CA 1.339 53.253 52.037 -0.204 0.000 0.622 518 A CB -0.667 18.227 19.000 -0.176 0.000 0.824 518 A HN 0.275 nan 8.150 nan 0.000 0.444 519 A N 0.017 122.586 122.820 -0.420 0.000 1.908 519 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 519 A C 2.094 179.499 177.584 -0.298 0.000 1.181 519 A CA 1.645 53.441 52.037 -0.403 0.000 0.627 519 A CB -0.643 18.077 19.000 -0.467 0.000 0.818 519 A HN 0.469 nan 8.150 nan 0.000 0.445 520 L N -0.632 120.411 121.223 -0.301 0.000 2.313 520 L HA -0.027 4.312 4.340 -0.002 0.000 0.214 520 L C 0.903 177.691 176.870 -0.137 0.000 1.119 520 L CA 0.603 55.311 54.840 -0.219 0.000 0.809 520 L CB -0.316 41.620 42.059 -0.205 0.000 0.933 520 L HN 0.413 nan 8.230 nan 0.000 0.449 521 N N -0.170 118.448 118.700 -0.137 0.000 2.275 521 N HA 0.010 4.749 4.740 -0.002 0.000 0.236 521 N C -0.437 175.009 175.510 -0.107 0.000 1.154 521 N CA 0.055 53.043 53.050 -0.103 0.000 0.866 521 N CB 0.454 38.891 38.487 -0.082 0.000 1.093 521 N HN 0.159 nan 8.380 nan 0.000 0.515 522 D N 0.509 120.833 120.400 -0.127 0.000 2.913 522 D HA -0.203 4.435 4.640 -0.002 0.000 0.228 522 D C 0.160 176.412 176.300 -0.080 0.000 1.180 522 D CA 1.298 55.226 54.000 -0.120 0.000 0.761 522 D CB -0.508 40.217 40.800 -0.125 0.000 1.085 522 D HN 0.402 nan 8.370 nan 0.000 0.420 523 D N -0.709 119.652 120.400 -0.065 0.000 2.447 523 D HA 0.392 5.031 4.640 -0.002 0.000 0.265 523 D C 0.703 177.024 176.300 0.036 0.000 1.250 523 D CA -0.217 53.791 54.000 0.014 0.000 1.046 523 D CB 0.688 41.502 40.800 0.022 0.000 1.095 523 D HN -0.041 nan 8.370 nan 0.000 0.555 524 M N 1.041 120.714 119.600 0.123 0.000 2.336 524 M HA 0.128 4.606 4.480 -0.002 0.000 0.342 524 M C 0.202 176.529 176.300 0.045 0.000 1.128 524 M CA -0.699 54.661 55.300 0.100 0.000 1.016 524 M CB 2.066 34.755 32.600 0.148 0.000 1.665 524 M HN 0.451 nan 8.290 nan 0.000 0.445 525 Y N 2.316 122.544 120.300 -0.121 0.000 2.184 525 Y HA 0.091 4.640 4.550 -0.002 0.000 0.290 525 Y C -0.215 175.506 175.900 -0.298 0.000 1.129 525 Y CA 1.546 59.504 58.100 -0.236 0.000 1.144 525 Y CB 0.470 38.769 38.460 -0.268 0.000 0.995 525 Y HN 0.437 nan 8.280 nan 0.000 0.513 526 F N 1.218 121.209 119.950 0.067 0.000 2.480 526 F HA 0.492 5.018 4.527 -0.002 0.000 0.329 526 F C -0.562 175.159 175.800 -0.131 0.000 1.091 526 F CA -1.014 56.956 58.000 -0.051 0.000 0.972 526 F CB 1.740 40.762 39.000 0.036 0.000 1.150 526 F HN -0.280 nan 8.300 nan 0.000 0.467 527 K N 2.958 123.358 120.400 0.000 0.000 2.464 527 K HA 0.470 4.789 4.320 -0.002 0.000 0.253 527 K C -2.969 173.465 176.600 -0.277 0.000 0.933 527 K CA -2.232 53.890 56.287 -0.275 0.000 0.801 527 K CB 2.010 34.306 32.500 -0.341 0.000 1.271 527 K HN 0.156 nan 8.250 nan 0.000 0.430 528 P HA -0.012 nan 4.420 nan 0.000 0.264 528 P C 0.504 177.730 177.300 -0.124 0.000 1.193 528 P CA -0.255 62.673 63.100 -0.286 0.000 0.763 528 P CB 0.376 31.840 31.700 -0.394 0.000 0.810 529 L N 3.715 124.955 121.223 0.028 0.000 2.151 529 L HA -0.274 4.064 4.340 -0.002 0.000 0.219 529 L C 2.544 179.548 176.870 0.224 0.000 1.083 529 L CA 2.703 57.652 54.840 0.181 0.000 0.782 529 L CB -1.764 40.437 42.059 0.237 0.000 0.891 529 L HN 0.588 nan 8.230 nan 0.000 0.439 530 G N -1.808 107.111 108.800 0.197 0.000 2.440 530 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.218 530 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.218 530 G C 1.389 176.470 174.900 0.302 0.000 1.154 530 G CA 0.585 45.853 45.100 0.279 0.000 0.767 530 G HN 0.290 nan 8.290 nan 0.000 0.552 531 F N 0.555 120.435 119.950 -0.116 0.000 2.269 531 F HA 0.003 4.529 4.527 -0.002 0.000 0.301 531 F C 2.673 178.322 175.800 -0.253 0.000 1.082 531 F CA 0.089 57.950 58.000 -0.231 0.000 1.360 531 F CB -0.549 38.142 39.000 -0.515 0.000 1.041 531 F HN 0.021 nan 8.300 nan 0.000 0.512 532 V N -2.591 117.256 119.914 -0.112 0.000 2.825 532 V HA -0.105 4.014 4.120 -0.002 0.000 0.246 532 V C -0.237 175.496 176.094 -0.602 0.000 1.068 532 V CA 0.778 62.839 62.300 -0.399 0.000 1.088 532 V CB -0.475 31.009 31.823 -0.565 0.000 0.733 532 V HN 0.166 nan 8.190 nan 0.000 0.468 533 Y N 0.438 120.787 120.300 0.081 0.000 2.562 533 Y HA 0.401 4.950 4.550 -0.002 0.000 0.363 533 Y C -1.819 174.140 175.900 0.099 0.000 0.991 533 Y CA -2.641 55.509 58.100 0.083 0.000 1.121 533 Y CB 0.378 38.889 38.460 0.085 0.000 1.159 533 Y HN 0.153 nan 8.280 nan 0.000 0.651 534 P HA -0.101 nan 4.420 nan 0.000 0.221 534 P C 0.404 177.784 177.300 0.134 0.000 1.150 534 P CA 1.390 64.574 63.100 0.140 0.000 0.800 534 P CB 0.566 32.318 31.700 0.087 0.000 0.787 535 D N -0.548 119.935 120.400 0.139 0.000 2.336 535 D HA 0.019 4.658 4.640 -0.002 0.000 0.228 535 D C 0.013 176.384 176.300 0.118 0.000 1.120 535 D CA 0.495 54.563 54.000 0.113 0.000 0.839 535 D CB -0.183 40.674 40.800 0.094 0.000 0.932 535 D HN 0.119 nan 8.370 nan 0.000 0.509 536 D N 0.964 121.454 120.400 0.150 0.000 2.464 536 D HA 0.061 4.700 4.640 -0.002 0.000 0.243 536 D C 1.118 177.478 176.300 0.100 0.000 1.104 536 D CA -0.391 53.690 54.000 0.135 0.000 0.883 536 D CB 0.799 41.707 40.800 0.180 0.000 1.050 536 D HN -0.257 nan 8.370 nan 0.000 0.524 537 K N 2.778 123.210 120.400 0.054 0.000 2.281 537 K HA -0.175 4.143 4.320 -0.002 0.000 0.203 537 K C 1.507 178.088 176.600 -0.032 0.000 1.046 537 K CA 0.794 57.093 56.287 0.020 0.000 0.938 537 K CB 0.042 32.545 32.500 0.005 0.000 0.737 537 K HN 0.409 nan 8.250 nan 0.000 0.458 538 M N 1.080 120.629 119.600 -0.085 0.000 2.134 538 M HA 0.003 4.481 4.480 -0.002 0.000 0.262 538 M C 2.129 178.305 176.300 -0.207 0.000 1.076 538 M CA 1.614 56.749 55.300 -0.276 0.000 1.143 538 M CB -0.377 31.855 32.600 -0.613 0.000 1.346 538 M HN 0.083 nan 8.290 nan 0.000 0.421 539 A N 0.596 123.424 122.820 0.013 0.000 1.972 539 A HA -0.106 4.213 4.320 -0.002 0.000 0.219 539 A C 2.147 179.820 177.584 0.149 0.000 1.169 539 A CA 1.811 53.959 52.037 0.185 0.000 0.635 539 A CB -1.503 17.672 19.000 0.291 0.000 0.810 539 A HN 0.826 nan 8.150 nan 0.000 0.446 540 I N -4.379 116.265 120.570 0.124 0.000 3.291 540 I HA 0.012 4.181 4.170 -0.002 0.000 0.279 540 I C 1.390 177.560 176.117 0.089 0.000 1.294 540 I CA 0.784 62.172 61.300 0.146 0.000 1.428 540 I CB -0.024 38.075 38.000 0.165 0.000 1.070 540 I HN 0.033 nan 8.210 nan 0.000 0.478 541 R N 1.007 121.525 120.500 0.030 0.000 2.397 541 R HA 0.368 4.707 4.340 -0.002 0.000 0.241 541 R C 0.129 176.427 176.300 -0.004 0.000 0.914 541 R CA -0.102 55.996 56.100 -0.004 0.000 1.071 541 R CB 0.527 30.804 30.300 -0.039 0.000 1.116 541 R HN 0.213 nan 8.270 nan 0.000 0.524 542 V N 2.162 122.089 119.914 0.022 0.000 2.555 542 V HA 0.022 4.141 4.120 -0.002 0.000 0.286 542 V C 1.122 177.235 176.094 0.031 0.000 1.044 542 V CA 0.644 62.965 62.300 0.035 0.000 1.026 542 V CB 1.275 33.146 31.823 0.081 0.000 0.981 542 V HN 0.266 nan 8.190 nan 0.000 0.480 543 E N 1.814 122.025 120.200 0.019 0.000 2.572 543 E HA 0.041 4.390 4.350 -0.002 0.000 0.220 543 E C 0.043 176.626 176.600 -0.029 0.000 0.945 543 E CA 0.225 56.621 56.400 -0.006 0.000 1.070 543 E CB 0.584 30.273 29.700 -0.017 0.000 1.090 543 E HN 0.938 nan 8.360 nan 0.000 0.506 544 D N 0.620 121.022 120.400 0.003 0.000 2.559 544 D HA 0.068 4.706 4.640 -0.002 0.000 0.234 544 D C 0.050 176.374 176.300 0.040 0.000 1.226 544 D CA -0.081 53.911 54.000 -0.014 0.000 0.830 544 D CB 0.103 40.932 40.800 0.048 0.000 1.028 544 D HN -0.033 nan 8.370 nan 0.000 0.492 545 Q N -0.172 119.641 119.800 0.022 0.000 2.421 545 Q HA 0.657 4.995 4.340 -0.002 0.000 0.280 545 Q C -1.055 174.943 176.000 -0.003 0.000 1.085 545 Q CA -0.823 54.996 55.803 0.027 0.000 0.807 545 Q CB 3.017 31.778 28.738 0.038 0.000 1.405 545 Q HN 0.072 nan 8.270 nan 0.000 0.419 546 L N 1.454 122.676 121.223 -0.001 0.000 2.388 546 L HA 0.575 4.914 4.340 -0.002 0.000 0.264 546 L C -0.970 175.938 176.870 0.064 0.000 0.998 546 L CA -1.155 53.692 54.840 0.011 0.000 0.817 546 L CB 1.927 43.970 42.059 -0.027 0.000 1.338 546 L HN 0.446 nan 8.230 nan 0.000 0.414 547 M N 3.509 123.143 119.600 0.057 0.000 2.277 547 M HA 0.443 4.922 4.480 -0.002 0.000 0.350 547 M C -0.643 175.685 176.300 0.047 0.000 1.180 547 M CA -0.274 55.052 55.300 0.043 0.000 1.103 547 M CB 1.342 33.935 32.600 -0.011 0.000 1.577 547 M HN 0.408 nan 8.290 nan 0.000 0.459 548 L N 2.078 123.289 121.223 -0.019 0.000 2.356 548 L HA 0.664 5.002 4.340 -0.002 0.000 0.277 548 L C 0.810 177.581 176.870 -0.164 0.000 0.996 548 L CA 0.182 54.881 54.840 -0.234 0.000 0.822 548 L CB 1.374 43.255 42.059 -0.296 0.000 1.256 548 L HN 0.954 nan 8.230 nan 0.000 0.413 549 G N 4.217 112.863 108.800 -0.257 0.000 2.672 549 G HA2 -0.386 3.573 3.960 -0.002 0.000 0.324 549 G HA3 -0.386 3.573 3.960 -0.002 0.000 0.324 549 G C 0.484 175.388 174.900 0.006 0.000 1.286 549 G CA 0.690 45.730 45.100 -0.100 0.000 1.004 549 G HN 0.770 nan 8.290 nan 0.000 0.548 550 N N 1.174 119.931 118.700 0.095 0.000 2.197 550 N HA 0.249 4.988 4.740 -0.002 0.000 0.228 550 N C 0.862 176.453 175.510 0.135 0.000 1.212 550 N CA 0.710 53.818 53.050 0.097 0.000 0.883 550 N CB 1.290 39.837 38.487 0.100 0.000 1.107 550 N HN 0.591 nan 8.380 nan 0.000 0.519 551 E N 0.350 120.656 120.200 0.176 0.000 2.467 551 E HA 0.271 4.619 4.350 -0.002 0.000 0.213 551 E C 0.534 177.210 176.600 0.128 0.000 0.823 551 E CA 0.174 56.675 56.400 0.168 0.000 1.233 551 E CB 1.275 31.096 29.700 0.200 0.000 1.233 551 E HN 0.341 nan 8.360 nan 0.000 0.585 552 I N -2.181 118.469 120.570 0.133 0.000 2.828 552 I HA 0.561 4.730 4.170 -0.002 0.000 0.302 552 I C -1.021 175.167 176.117 0.118 0.000 1.101 552 I CA -1.356 60.015 61.300 0.119 0.000 1.031 552 I CB 2.352 40.398 38.000 0.076 0.000 1.231 552 I HN -0.106 nan 8.210 nan 0.000 0.427 553 M N 6.881 126.581 119.600 0.167 0.000 2.294 553 M HA 0.598 5.076 4.480 -0.002 0.000 0.335 553 M C -0.941 175.459 176.300 0.168 0.000 1.079 553 M CA -0.847 54.542 55.300 0.148 0.000 0.982 553 M CB 1.707 34.379 32.600 0.120 0.000 1.651 553 M HN 0.756 nan 8.290 nan 0.000 0.437 554 I N 1.827 122.413 120.570 0.028 0.000 2.676 554 I HA 0.936 5.104 4.170 -0.002 0.000 0.309 554 I C -0.788 175.376 176.117 0.079 0.000 0.990 554 I CA -0.731 60.527 61.300 -0.070 0.000 1.168 554 I CB 2.013 39.715 38.000 -0.496 0.000 1.343 554 I HN 0.766 nan 8.210 nan 0.000 0.482 555 A N 4.574 127.488 122.820 0.156 0.000 2.893 555 A HA 0.544 4.862 4.320 -0.002 0.000 0.298 555 A C -2.859 174.872 177.584 0.246 0.000 1.227 555 A CA -0.843 51.318 52.037 0.206 0.000 0.845 555 A CB -0.054 19.094 19.000 0.246 0.000 1.430 555 A HN 0.615 nan 8.150 nan 0.000 0.493 556 P HA 0.339 nan 4.420 nan 0.000 0.275 556 P C 0.000 177.518 177.300 0.363 0.000 1.228 556 P CA -0.028 63.252 63.100 0.300 0.000 0.786 556 P CB 1.323 33.203 31.700 0.299 0.000 0.927 557 V N 3.827 123.906 119.914 0.276 0.000 2.508 557 V HA 0.004 4.122 4.120 -0.002 0.000 0.281 557 V C 0.452 176.747 176.094 0.336 0.000 1.041 557 V CA 0.299 62.707 62.300 0.180 0.000 1.016 557 V CB -0.762 31.122 31.823 0.103 0.000 0.984 557 V HN 0.595 nan 8.190 nan 0.000 0.478 558 Y N 1.442 121.906 120.300 0.273 0.000 2.672 558 Y HA 0.715 5.264 4.550 -0.002 0.000 0.272 558 Y C 0.055 176.195 175.900 0.400 0.000 1.055 558 Y CA -0.805 57.544 58.100 0.415 0.000 1.151 558 Y CB 0.106 38.757 38.460 0.319 0.000 1.190 558 Y HN 0.543 nan 8.280 nan 0.000 0.574 559 E N 1.642 121.821 120.200 -0.034 0.000 2.234 559 E HA 0.201 4.550 4.350 -0.002 0.000 0.266 559 E C -1.210 174.925 176.600 -0.775 0.000 0.877 559 E CA -1.065 55.124 56.400 -0.352 0.000 0.758 559 E CB 2.076 31.573 29.700 -0.338 0.000 1.170 559 E HN 0.404 nan 8.360 nan 0.000 0.415 560 Q N 2.746 121.703 119.800 -1.406 0.000 2.330 560 Q HA -0.019 4.319 4.340 -0.002 0.000 0.279 560 Q C -0.165 175.506 176.000 -0.548 0.000 1.024 560 Q CA 0.572 55.532 55.803 -1.404 0.000 0.900 560 Q CB 0.246 28.201 28.738 -1.305 0.000 1.221 560 Q HN 0.564 nan 8.270 nan 0.000 0.396 561 N N -0.024 118.497 118.700 -0.298 0.000 2.948 561 N HA -0.187 4.552 4.740 -0.002 0.000 0.239 561 N C -1.095 174.359 175.510 -0.093 0.000 0.954 561 N CA 0.969 53.941 53.050 -0.130 0.000 0.941 561 N CB -1.382 37.033 38.487 -0.119 0.000 1.101 561 N HN 0.618 nan 8.380 nan 0.000 0.579 562 A N 0.357 123.108 122.820 -0.115 0.000 2.371 562 A HA 0.523 4.841 4.320 -0.002 0.000 0.257 562 A C 1.258 178.844 177.584 0.003 0.000 1.089 562 A CA 0.132 52.131 52.037 -0.063 0.000 0.794 562 A CB 0.615 19.553 19.000 -0.103 0.000 1.029 562 A HN 0.167 nan 8.150 nan 0.000 0.488 563 R N 0.137 120.662 120.500 0.042 0.000 2.312 563 R HA 0.344 4.683 4.340 -0.002 0.000 0.205 563 R C 0.824 177.167 176.300 0.072 0.000 0.904 563 R CA 0.735 56.882 56.100 0.079 0.000 1.052 563 R CB 0.282 30.648 30.300 0.109 0.000 1.014 563 R HN 1.086 nan 8.270 nan 0.000 0.503 564 G N -0.733 108.075 108.800 0.013 0.000 2.325 564 G HA2 0.412 4.371 3.960 -0.002 0.000 0.295 564 G HA3 0.412 4.371 3.960 -0.002 0.000 0.295 564 G C -1.646 173.078 174.900 -0.293 0.000 1.274 564 G CA -0.686 44.281 45.100 -0.222 0.000 0.857 564 G HN 0.160 nan 8.290 nan 0.000 0.499 565 R N -1.828 118.321 120.500 -0.584 0.000 2.728 565 R HA 0.599 4.938 4.340 -0.002 0.000 0.274 565 R C -1.702 174.334 176.300 -0.440 0.000 1.030 565 R CA -1.102 54.749 56.100 -0.414 0.000 0.876 565 R CB 0.607 30.795 30.300 -0.185 0.000 1.259 565 R HN 0.510 nan 8.270 nan 0.000 0.468 566 Y N 0.522 120.855 120.300 0.055 0.000 2.309 566 Y HA 0.470 5.019 4.550 -0.003 0.000 0.327 566 Y C 0.679 176.601 175.900 0.038 0.000 1.172 566 Y CA -0.474 57.674 58.100 0.080 0.000 1.280 566 Y CB 1.478 40.005 38.460 0.112 0.000 1.234 566 Y HN 0.505 nan 8.280 nan 0.000 0.512 567 V N 0.242 120.257 119.914 0.169 0.000 2.962 567 V HA 0.562 4.681 4.120 -0.002 0.000 0.313 567 V C -1.653 174.504 176.094 0.104 0.000 1.099 567 V CA -1.340 60.995 62.300 0.058 0.000 0.971 567 V CB 1.964 33.687 31.823 -0.167 0.000 1.028 567 V HN 0.632 nan 8.190 nan 0.000 0.430 568 Y N 3.646 123.898 120.300 -0.081 0.000 2.330 568 Y HA 0.767 5.315 4.550 -0.002 0.000 0.336 568 Y C -0.726 175.072 175.900 -0.170 0.000 1.036 568 Y CA -1.404 56.636 58.100 -0.099 0.000 1.125 568 Y CB 1.580 39.990 38.460 -0.082 0.000 1.194 568 Y HN 0.742 nan 8.280 nan 0.000 0.469 569 L N 9.155 129.914 121.223 -0.774 0.000 2.298 569 L HA 0.364 4.703 4.340 -0.002 0.000 0.284 569 L C -2.085 174.169 176.870 -1.027 0.000 1.013 569 L CA -1.893 52.522 54.840 -0.709 0.000 0.824 569 L CB 1.926 43.766 42.059 -0.364 0.000 1.221 569 L HN 0.545 nan 8.230 nan 0.000 0.418 570 P HA -0.035 nan 4.420 nan 0.000 0.236 570 P C -0.287 176.641 177.300 -0.620 0.000 1.177 570 P CA 0.740 63.278 63.100 -0.938 0.000 0.773 570 P CB 0.418 31.247 31.700 -1.451 0.000 0.878 571 E N -1.887 118.053 120.200 -0.433 0.000 2.445 571 E HA 0.257 4.605 4.350 -0.002 0.000 0.279 571 E C -1.050 175.488 176.600 -0.104 0.000 1.018 571 E CA -1.086 55.205 56.400 -0.183 0.000 0.816 571 E CB 0.776 30.445 29.700 -0.052 0.000 1.356 571 E HN -0.185 nan 8.360 nan 0.000 0.462 572 E N 1.319 121.500 120.200 -0.031 0.000 2.452 572 E HA 0.060 4.409 4.350 -0.002 0.000 0.261 572 E C -0.769 175.900 176.600 0.115 0.000 0.987 572 E CA 0.676 57.104 56.400 0.047 0.000 0.926 572 E CB 0.525 30.270 29.700 0.075 0.000 0.934 572 E HN 0.350 nan 8.360 nan 0.000 0.452 573 M N 3.007 122.719 119.600 0.187 0.000 2.575 573 M HA 0.355 4.834 4.480 -0.002 0.000 0.284 573 M C -0.823 175.659 176.300 0.303 0.000 1.253 573 M CA -0.955 54.526 55.300 0.303 0.000 0.861 573 M CB 2.349 35.105 32.600 0.260 0.000 1.733 573 M HN 0.205 nan 8.290 nan 0.000 0.462 574 K N 1.468 122.025 120.400 0.262 0.000 2.258 574 K HA 0.357 4.676 4.320 -0.002 0.000 0.284 574 K C -1.260 175.436 176.600 0.159 0.000 1.051 574 K CA -0.303 56.031 56.287 0.078 0.000 0.923 574 K CB 1.069 33.483 32.500 -0.144 0.000 1.046 574 K HN 0.423 nan 8.250 nan 0.000 0.474 575 F N 5.765 125.673 119.950 -0.070 0.000 2.404 575 F HA 0.272 4.798 4.527 -0.002 0.000 0.358 575 F C -0.560 175.051 175.800 -0.316 0.000 1.120 575 F CA -1.201 56.620 58.000 -0.299 0.000 1.144 575 F CB 0.248 39.142 39.000 -0.176 0.000 1.133 575 F HN 0.265 nan 8.300 nan 0.000 0.495 576 I N 6.039 126.244 120.570 -0.609 0.000 2.493 576 I HA 0.414 4.583 4.170 -0.002 0.000 0.298 576 I C -0.563 175.104 176.117 -0.750 0.000 0.998 576 I CA -0.999 59.940 61.300 -0.602 0.000 1.137 576 I CB 1.890 39.664 38.000 -0.376 0.000 1.310 576 I HN 0.501 nan 8.210 nan 0.000 0.445 577 K N 5.065 125.069 120.400 -0.661 0.000 2.541 577 K HA 0.430 4.749 4.320 -0.002 0.000 0.250 577 K C -1.293 175.088 176.600 -0.366 0.000 0.950 577 K CA -0.564 55.446 56.287 -0.461 0.000 0.805 577 K CB 1.959 34.170 32.500 -0.482 0.000 1.166 577 K HN 0.199 nan 8.250 nan 0.000 0.430 578 F N 3.692 123.555 119.950 -0.145 0.000 2.541 578 F HA 0.104 4.630 4.527 -0.002 0.000 0.378 578 F C 0.826 176.573 175.800 -0.088 0.000 1.068 578 F CA 0.269 58.208 58.000 -0.103 0.000 1.199 578 F CB 0.378 39.331 39.000 -0.078 0.000 1.091 578 F HN 0.173 nan 8.300 nan 0.000 0.555 579 M N 5.927 125.552 119.600 0.041 0.000 2.363 579 M HA 0.249 4.728 4.480 -0.002 0.000 0.343 579 M C -1.547 174.769 176.300 0.028 0.000 1.165 579 M CA -2.147 53.155 55.300 0.002 0.000 1.046 579 M CB 1.488 34.054 32.600 -0.056 0.000 1.648 579 M HN 0.196 nan 8.290 nan 0.000 0.452 580 P HA -0.225 nan 4.420 nan 0.000 0.217 580 P C 0.734 178.041 177.300 0.012 0.000 1.162 580 P CA 1.682 64.793 63.100 0.019 0.000 0.901 580 P CB -0.188 31.522 31.700 0.017 0.000 0.793 581 D N -1.354 119.047 120.400 0.002 0.000 2.411 581 D HA -0.075 4.563 4.640 -0.002 0.000 0.226 581 D C 1.422 177.720 176.300 -0.003 0.000 0.988 581 D CA 1.334 55.332 54.000 -0.005 0.000 0.938 581 D CB -1.106 39.686 40.800 -0.012 0.000 0.883 581 D HN 0.373 nan 8.370 nan 0.000 0.525 582 G N -0.193 108.613 108.800 0.010 0.000 2.195 582 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.246 582 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.246 582 G C 0.438 175.340 174.900 0.004 0.000 0.984 582 G CA 0.638 45.752 45.100 0.023 0.000 0.633 582 G HN 0.901 nan 8.290 nan 0.000 0.525 583 S N -0.416 115.265 115.700 -0.031 0.000 2.634 583 S HA 0.716 5.185 4.470 -0.002 0.000 0.261 583 S C 0.119 174.630 174.600 -0.149 0.000 1.271 583 S CA -0.109 58.045 58.200 -0.077 0.000 0.985 583 S CB 1.372 64.525 63.200 -0.078 0.000 0.968 583 S HN 0.770 nan 8.310 nan 0.000 0.568 584 I N 1.962 122.400 120.570 -0.219 0.000 2.476 584 I HA 0.264 4.432 4.170 -0.002 0.000 0.281 584 I C 0.253 176.181 176.117 -0.314 0.000 1.040 584 I CA -0.403 60.675 61.300 -0.371 0.000 1.094 584 I CB 1.937 39.642 38.000 -0.492 0.000 1.219 584 I HN 0.853 nan 8.210 nan 0.000 0.450 585 S N 5.437 120.940 115.700 -0.328 0.000 2.614 585 S HA 0.535 5.003 4.470 -0.002 0.000 0.265 585 S C -0.344 174.048 174.600 -0.347 0.000 1.303 585 S CA -0.345 57.678 58.200 -0.295 0.000 1.000 585 S CB 1.189 64.217 63.200 -0.287 0.000 0.935 585 S HN 0.617 nan 8.310 nan 0.000 0.551 586 E N 0.341 120.378 120.200 -0.271 0.000 2.311 586 E HA 0.363 4.712 4.350 -0.002 0.000 0.281 586 E C -1.486 175.023 176.600 -0.153 0.000 0.905 586 E CA -0.453 55.802 56.400 -0.242 0.000 0.778 586 E CB 2.016 31.589 29.700 -0.211 0.000 1.240 586 E HN 0.766 nan 8.360 nan 0.000 0.410 587 E N 2.036 122.180 120.200 -0.094 0.000 2.292 587 E HA 0.335 4.684 4.350 -0.002 0.000 0.272 587 E C -1.232 175.386 176.600 0.031 0.000 0.881 587 E CA -0.777 55.625 56.400 0.003 0.000 0.754 587 E CB 2.425 32.186 29.700 0.102 0.000 1.201 587 E HN 0.189 nan 8.360 nan 0.000 0.425 588 V N 5.280 125.198 119.914 0.007 0.000 2.432 588 V HA 0.277 4.396 4.120 -0.002 0.000 0.271 588 V C -0.028 176.094 176.094 0.047 0.000 1.046 588 V CA -0.168 62.149 62.300 0.029 0.000 0.945 588 V CB 0.561 32.396 31.823 0.020 0.000 0.992 588 V HN 0.518 nan 8.190 nan 0.000 0.471 589 L N 4.940 126.193 121.223 0.050 0.000 2.333 589 L HA 0.514 4.852 4.340 -0.002 0.000 0.280 589 L C 0.427 177.325 176.870 0.048 0.000 1.004 589 L CA -0.484 54.323 54.840 -0.055 0.000 0.820 589 L CB 1.976 43.840 42.059 -0.326 0.000 1.247 589 L HN 0.604 nan 8.230 nan 0.000 0.416 590 E N 2.261 122.536 120.200 0.126 0.000 2.410 590 E HA 0.063 4.411 4.350 -0.002 0.000 0.255 590 E C -0.156 176.526 176.600 0.136 0.000 1.194 590 E CA -0.350 56.128 56.400 0.130 0.000 0.955 590 E CB 0.699 30.470 29.700 0.118 0.000 0.988 590 E HN 0.325 nan 8.360 nan 0.000 0.461 591 K N 0.545 120.954 120.400 0.015 0.000 2.524 591 K HA 0.132 4.450 4.320 -0.002 0.000 0.279 591 K C -0.019 176.522 176.600 -0.099 0.000 0.993 591 K CA 0.894 57.119 56.287 -0.102 0.000 1.030 591 K CB 0.006 32.441 32.500 -0.108 0.000 0.891 591 K HN 0.676 nan 8.250 nan 0.000 0.488 592 G N 0.983 109.637 108.800 -0.243 0.000 2.359 592 G HA2 -0.048 3.910 3.960 -0.002 0.000 0.303 592 G HA3 -0.048 3.910 3.960 -0.002 0.000 0.303 592 G C -1.517 173.264 174.900 -0.198 0.000 1.293 592 G CA -0.828 44.161 45.100 -0.184 0.000 0.964 592 G HN 0.454 nan 8.290 nan 0.000 0.531 593 V N 2.442 122.280 119.914 -0.127 0.000 2.432 593 V HA 0.536 4.655 4.120 -0.002 0.000 0.271 593 V C 0.142 176.071 176.094 -0.275 0.000 1.046 593 V CA -0.250 62.028 62.300 -0.037 0.000 0.945 593 V CB 0.738 32.570 31.823 0.014 0.000 0.992 593 V HN 0.703 nan 8.190 nan 0.000 0.471 594 H N 3.170 122.289 119.070 0.082 0.000 2.834 594 H HA 0.414 4.969 4.556 -0.002 0.000 0.369 594 H C -1.424 174.026 175.328 0.202 0.000 1.174 594 H CA -0.533 55.573 56.048 0.097 0.000 1.165 594 H CB 2.605 32.366 29.762 -0.003 0.000 1.820 594 H HN 0.621 nan 8.280 nan 0.000 0.558 595 Y N 1.621 122.053 120.300 0.219 0.000 2.352 595 Y HA 0.405 4.953 4.550 -0.002 0.000 0.339 595 Y C -0.788 175.116 175.900 0.007 0.000 0.992 595 Y CA -0.728 57.427 58.100 0.091 0.000 1.100 595 Y CB 0.989 39.487 38.460 0.063 0.000 1.192 595 Y HN 0.366 nan 8.280 nan 0.000 0.458 596 V N 2.440 121.906 119.914 -0.746 0.000 2.604 596 V HA 0.491 4.610 4.120 -0.002 0.000 0.305 596 V C -0.838 174.866 176.094 -0.649 0.000 1.043 596 V CA -1.007 60.941 62.300 -0.586 0.000 0.888 596 V CB 1.742 33.105 31.823 -0.766 0.000 0.995 596 V HN 0.714 nan 8.190 nan 0.000 0.429 597 D N 2.845 123.149 120.400 -0.161 0.000 2.348 597 D HA 0.535 5.174 4.640 -0.002 0.000 0.253 597 D C -0.565 175.790 176.300 0.093 0.000 1.161 597 D CA 0.316 54.319 54.000 0.004 0.000 0.876 597 D CB 1.846 42.731 40.800 0.142 0.000 1.160 597 D HN 0.554 nan 8.370 nan 0.000 0.459 598 V N 2.250 122.194 119.914 0.051 0.000 2.509 598 V HA 0.442 4.560 4.120 -0.002 0.000 0.289 598 V C 0.259 176.400 176.094 0.078 0.000 1.026 598 V CA -0.996 61.359 62.300 0.092 0.000 0.872 598 V CB 1.505 33.394 31.823 0.110 0.000 1.017 598 V HN 0.649 nan 8.190 nan 0.000 0.436 599 A N 3.868 126.733 122.820 0.075 0.000 2.313 599 A HA 0.677 4.995 4.320 -0.002 0.000 0.261 599 A C 1.159 178.796 177.584 0.088 0.000 1.090 599 A CA -0.334 51.747 52.037 0.074 0.000 0.807 599 A CB 0.418 19.454 19.000 0.059 0.000 1.055 599 A HN 0.881 nan 8.150 nan 0.000 0.492 600 L N 0.184 121.466 121.223 0.098 0.000 2.187 600 L HA -0.198 4.141 4.340 -0.002 0.000 0.213 600 L C 1.389 178.318 176.870 0.098 0.000 1.100 600 L CA 1.659 56.571 54.840 0.120 0.000 0.765 600 L CB -0.464 41.674 42.059 0.132 0.000 0.904 600 L HN 0.930 nan 8.230 nan 0.000 0.437 601 N N -0.924 117.822 118.700 0.076 0.000 2.320 601 N HA 0.064 4.803 4.740 -0.002 0.000 0.237 601 N C -0.423 175.116 175.510 0.049 0.000 1.129 601 N CA -0.028 53.056 53.050 0.056 0.000 0.854 601 N CB 0.113 38.630 38.487 0.050 0.000 1.083 601 N HN 0.291 nan 8.380 nan 0.000 0.504 602 E N -0.350 119.887 120.200 0.062 0.000 2.248 602 E HA 0.422 4.771 4.350 -0.002 0.000 0.267 602 E C -1.263 175.393 176.600 0.092 0.000 0.877 602 E CA -0.955 55.483 56.400 0.063 0.000 0.759 602 E CB 2.746 32.472 29.700 0.044 0.000 1.182 602 E HN -0.109 nan 8.360 nan 0.000 0.418 603 V N 4.945 124.933 119.914 0.123 0.000 2.313 603 V HA 0.304 4.423 4.120 -0.002 0.000 0.278 603 V C -2.207 174.030 176.094 0.238 0.000 1.017 603 V CA -1.813 60.586 62.300 0.164 0.000 0.823 603 V CB 0.859 32.715 31.823 0.056 0.000 1.010 603 V HN 0.540 nan 8.190 nan 0.000 0.443 604 P HA 0.683 nan 4.420 nan 0.000 0.276 604 P C -1.075 176.355 177.300 0.218 0.000 1.252 604 P CA -0.428 62.776 63.100 0.173 0.000 0.802 604 P CB 1.462 33.316 31.700 0.257 0.000 1.035 605 L N -2.965 118.238 121.223 -0.032 0.000 3.075 605 L HA 0.615 4.954 4.340 -0.002 0.000 0.274 605 L C -1.818 174.840 176.870 -0.352 0.000 1.006 605 L CA -0.747 54.067 54.840 -0.043 0.000 0.972 605 L CB 0.427 42.595 42.059 0.181 0.000 1.515 605 L HN 0.092 nan 8.230 nan 0.000 0.402 606 F N 1.947 121.973 119.950 0.126 0.000 2.507 606 F HA 0.728 5.254 4.527 -0.002 0.000 0.328 606 F C -0.264 175.583 175.800 0.078 0.000 1.136 606 F CA -0.712 57.360 58.000 0.119 0.000 0.930 606 F CB 1.905 40.962 39.000 0.095 0.000 1.166 606 F HN 0.284 nan 8.300 nan 0.000 0.436 607 I N 3.350 124.042 120.570 0.203 0.000 2.365 607 I HA 0.352 4.520 4.170 -0.002 0.000 0.291 607 I C 0.457 176.739 176.117 0.276 0.000 1.004 607 I CA -0.601 60.797 61.300 0.164 0.000 1.311 607 I CB 1.208 39.262 38.000 0.091 0.000 1.401 607 I HN 0.590 nan 8.210 nan 0.000 0.491 608 R N 2.589 123.226 120.500 0.228 0.000 2.582 608 R HA 0.160 4.498 4.340 -0.002 0.000 0.271 608 R C 0.370 176.734 176.300 0.108 0.000 1.078 608 R CA -0.286 55.929 56.100 0.191 0.000 1.127 608 R CB 0.736 31.117 30.300 0.135 0.000 1.038 608 R HN 0.651 nan 8.270 nan 0.000 0.500 609 S N 0.876 116.503 115.700 -0.122 0.000 2.626 609 S HA 0.121 4.589 4.470 -0.002 0.000 0.303 609 S C 1.053 175.368 174.600 -0.475 0.000 1.256 609 S CA 1.252 59.024 58.200 -0.714 0.000 1.069 609 S CB -0.063 62.899 63.200 -0.397 0.000 0.807 609 S HN 0.841 nan 8.310 nan 0.000 0.500 610 G N 3.232 111.654 108.800 -0.630 0.000 2.141 610 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.231 610 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.231 610 G C -0.183 174.708 174.900 -0.015 0.000 0.984 610 G CA 0.329 45.304 45.100 -0.208 0.000 0.660 610 G HN 0.769 nan 8.290 nan 0.000 0.525 611 K N -0.564 119.882 120.400 0.076 0.000 2.482 611 K HA 0.821 5.140 4.320 -0.002 0.000 0.257 611 K C 0.073 176.791 176.600 0.197 0.000 0.969 611 K CA 0.026 56.406 56.287 0.154 0.000 0.842 611 K CB 2.502 35.084 32.500 0.135 0.000 1.359 611 K HN 0.833 nan 8.250 nan 0.000 0.441 612 C N 0.343 119.722 119.300 0.132 0.000 3.090 612 C HA 0.886 5.345 4.460 -0.002 0.000 0.305 612 C C -0.772 174.165 174.990 -0.089 0.000 1.292 612 C CA -1.130 57.917 59.018 0.049 0.000 1.482 612 C CB -0.029 27.752 27.740 0.069 0.000 1.897 612 C HN 0.920 nan 8.230 nan 0.000 0.469 613 I N -0.899 119.539 120.570 -0.221 0.000 2.828 613 I HA 0.896 5.064 4.170 -0.002 0.000 0.302 613 I C -2.989 172.965 176.117 -0.271 0.000 1.101 613 I CA -2.463 58.556 61.300 -0.470 0.000 1.031 613 I CB 2.651 40.173 38.000 -0.797 0.000 1.231 613 I HN 0.526 nan 8.210 nan 0.000 0.427 614 P HA 0.379 nan 4.420 nan 0.000 0.288 614 P C -1.103 176.198 177.300 0.002 0.000 1.267 614 P CA -0.411 62.661 63.100 -0.045 0.000 0.815 614 P CB 2.011 33.741 31.700 0.051 0.000 0.989 615 V N 1.908 121.847 119.914 0.041 0.000 2.686 615 V HA 0.611 4.729 4.120 -0.002 0.000 0.306 615 V C 0.284 176.434 176.094 0.092 0.000 1.065 615 V CA -0.952 61.408 62.300 0.101 0.000 0.894 615 V CB 1.696 33.611 31.823 0.153 0.000 1.004 615 V HN 0.752 nan 8.190 nan 0.000 0.424 616 A N 3.161 126.040 122.820 0.099 0.000 2.286 616 A HA 0.708 5.027 4.320 -0.002 0.000 0.286 616 A C 0.203 177.839 177.584 0.086 0.000 1.097 616 A CA -0.466 51.621 52.037 0.082 0.000 0.821 616 A CB 0.320 19.369 19.000 0.081 0.000 1.076 616 A HN 0.769 nan 8.150 nan 0.000 0.490 617 E N 0.482 120.721 120.200 0.064 0.000 2.436 617 E HA 0.272 4.620 4.350 -0.002 0.000 0.262 617 E C 0.614 177.251 176.600 0.063 0.000 1.063 617 E CA 0.546 56.980 56.400 0.057 0.000 0.944 617 E CB 0.388 30.109 29.700 0.035 0.000 0.950 617 E HN 0.726 nan 8.360 nan 0.000 0.444 618 A N 1.448 124.301 122.820 0.055 0.000 2.540 618 A HA 0.409 4.727 4.320 -0.002 0.000 0.239 618 A C 0.061 177.663 177.584 0.029 0.000 1.061 618 A CA 0.639 52.703 52.037 0.044 0.000 0.758 618 A CB 0.076 19.086 19.000 0.017 0.000 0.991 618 A HN 0.551 nan 8.150 nan 0.000 0.502 619 A N 1.762 124.604 122.820 0.037 0.000 2.469 619 A HA 0.681 5.000 4.320 -0.002 0.000 0.299 619 A C 0.143 177.645 177.584 -0.136 0.000 1.098 619 A CA -0.524 51.516 52.037 0.005 0.000 0.737 619 A CB 0.981 20.019 19.000 0.063 0.000 1.312 619 A HN 0.802 nan 8.150 nan 0.000 0.414 620 E N -0.618 119.500 120.200 -0.136 0.000 2.474 620 E HA 0.204 4.553 4.350 -0.002 0.000 0.195 620 E C -0.247 176.202 176.600 -0.252 0.000 1.039 620 E CA 0.396 56.647 56.400 -0.248 0.000 0.881 620 E CB 0.070 29.723 29.700 -0.079 0.000 0.970 620 E HN 0.743 nan 8.360 nan 0.000 0.486 621 C N -4.431 114.819 119.300 -0.083 0.000 3.312 621 C HA 0.297 4.756 4.460 -0.002 0.000 0.332 621 C C 1.561 176.731 174.990 0.299 0.000 1.340 621 C CA -1.008 58.092 59.018 0.138 0.000 1.265 621 C CB 0.588 28.361 27.740 0.055 0.000 1.563 621 C HN -0.058 nan 8.230 nan 0.000 0.471 622 V N 1.431 121.540 119.914 0.324 0.000 2.407 622 V HA -0.180 3.938 4.120 -0.002 0.000 0.248 622 V C 2.746 178.885 176.094 0.076 0.000 1.055 622 V CA 2.559 64.963 62.300 0.173 0.000 1.049 622 V CB -0.723 31.149 31.823 0.082 0.000 0.662 622 V HN 1.038 nan 8.190 nan 0.000 0.455 623 K N 0.098 120.530 120.400 0.053 0.000 2.063 623 K HA -0.209 4.110 4.320 -0.002 0.000 0.208 623 K C 1.261 177.873 176.600 0.019 0.000 1.048 623 K CA 1.891 58.186 56.287 0.013 0.000 0.928 623 K CB -0.126 32.369 32.500 -0.008 0.000 0.713 623 K HN 0.419 nan 8.250 nan 0.000 0.442 624 D N 0.545 120.967 120.400 0.036 0.000 2.319 624 D HA 0.083 4.722 4.640 -0.002 0.000 0.230 624 D C -0.077 176.249 176.300 0.043 0.000 1.094 624 D CA 0.232 54.250 54.000 0.030 0.000 0.856 624 D CB -0.017 40.796 40.800 0.022 0.000 0.915 624 D HN 0.244 nan 8.370 nan 0.000 0.517 625 I N 1.121 121.726 120.570 0.058 0.000 2.471 625 I HA -0.005 4.163 4.170 -0.002 0.000 0.286 625 I C 0.540 176.682 176.117 0.042 0.000 1.079 625 I CA -0.311 61.028 61.300 0.065 0.000 1.398 625 I CB 0.519 38.566 38.000 0.078 0.000 1.403 625 I HN -0.243 nan 8.210 nan 0.000 0.530 626 D N 5.079 125.504 120.400 0.042 0.000 2.468 626 D HA 0.049 4.688 4.640 -0.002 0.000 0.218 626 D C 1.076 177.398 176.300 0.038 0.000 1.155 626 D CA -0.408 53.611 54.000 0.033 0.000 0.924 626 D CB 0.701 41.517 40.800 0.028 0.000 1.029 626 D HN 0.645 nan 8.370 nan 0.000 0.515 627 T N 0.360 114.936 114.554 0.036 0.000 3.122 627 T HA 0.097 4.446 4.350 -0.002 0.000 0.250 627 T C 1.054 175.779 174.700 0.042 0.000 1.067 627 T CA -0.174 61.953 62.100 0.045 0.000 0.966 627 T CB 0.136 69.032 68.868 0.047 0.000 1.002 627 T HN 0.151 nan 8.240 nan 0.000 0.542 628 E N 2.610 122.829 120.200 0.032 0.000 2.007 628 E HA 0.048 4.397 4.350 -0.002 0.000 0.204 628 E C 0.561 177.181 176.600 0.033 0.000 0.933 628 E CA 0.314 56.731 56.400 0.029 0.000 0.924 628 E CB -0.508 29.204 29.700 0.020 0.000 0.868 628 E HN 0.502 nan 8.360 nan 0.000 0.535 629 N N 1.576 120.293 118.700 0.027 0.000 2.406 629 N HA 0.017 4.756 4.740 -0.002 0.000 0.274 629 N C -0.354 175.175 175.510 0.032 0.000 1.249 629 N CA 0.298 53.364 53.050 0.027 0.000 0.951 629 N CB 0.196 38.694 38.487 0.019 0.000 1.241 629 N HN 0.143 nan 8.380 nan 0.000 0.485 630 M N 1.680 121.303 119.600 0.039 0.000 2.662 630 M HA 0.218 4.697 4.480 -0.002 0.000 0.310 630 M C -0.266 176.053 176.300 0.032 0.000 1.204 630 M CA -0.918 54.407 55.300 0.042 0.000 0.891 630 M CB 2.330 34.965 32.600 0.058 0.000 1.732 630 M HN 0.312 nan 8.290 nan 0.000 0.467 631 Q N 1.249 121.062 119.800 0.022 0.000 2.306 631 Q HA 0.658 4.997 4.340 -0.002 0.000 0.241 631 Q C -1.281 174.719 176.000 -0.001 0.000 0.948 631 Q CA -0.478 55.327 55.803 0.004 0.000 0.886 631 Q CB 0.919 29.648 28.738 -0.015 0.000 1.227 631 Q HN 0.576 nan 8.270 nan 0.000 0.457 632 L N 2.496 123.715 121.223 -0.007 0.000 2.272 632 L HA 0.427 4.765 4.340 -0.002 0.000 0.289 632 L C -0.655 176.185 176.870 -0.049 0.000 1.032 632 L CA -0.754 54.076 54.840 -0.017 0.000 0.810 632 L CB 0.818 42.885 42.059 0.014 0.000 1.205 632 L HN 0.558 nan 8.230 nan 0.000 0.422 633 I N 2.594 123.116 120.570 -0.081 0.000 2.412 633 I HA 0.783 4.952 4.170 -0.002 0.000 0.296 633 I C 0.666 176.723 176.117 -0.100 0.000 0.987 633 I CA -0.127 61.105 61.300 -0.113 0.000 1.180 633 I CB 1.100 39.006 38.000 -0.157 0.000 1.340 633 I HN 0.806 nan 8.210 nan 0.000 0.455 634 G N 5.606 114.337 108.800 -0.114 0.000 2.240 634 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.199 634 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.199 634 G C -1.890 172.938 174.900 -0.120 0.000 1.342 634 G CA -0.733 44.324 45.100 -0.072 0.000 1.145 634 G HN 0.322 nan 8.290 nan 0.000 0.477 635 Y N 0.969 121.269 120.300 0.001 0.000 2.342 635 Y HA 0.560 5.109 4.550 -0.002 0.000 0.334 635 Y C 1.470 177.379 175.900 0.014 0.000 1.067 635 Y CA 0.063 58.169 58.100 0.011 0.000 1.128 635 Y CB 2.049 40.523 38.460 0.023 0.000 1.200 635 Y HN 0.735 nan 8.280 nan 0.000 0.464 636 E N 1.862 122.151 120.200 0.147 0.000 2.331 636 E HA -0.123 4.226 4.350 -0.002 0.000 0.199 636 E C 1.728 178.378 176.600 0.084 0.000 1.008 636 E CA 1.461 57.908 56.400 0.079 0.000 0.843 636 E CB -0.002 29.729 29.700 0.052 0.000 0.761 636 E HN 0.949 nan 8.360 nan 0.000 0.507 637 G N -0.598 108.267 108.800 0.108 0.000 3.126 637 G HA2 0.036 3.994 3.960 -0.002 0.000 0.224 637 G HA3 0.036 3.994 3.960 -0.002 0.000 0.224 637 G C 0.276 175.223 174.900 0.079 0.000 1.142 637 G CA 0.298 45.446 45.100 0.080 0.000 0.759 637 G HN 0.256 nan 8.290 nan 0.000 0.550 638 S N -0.023 115.737 115.700 0.101 0.000 2.730 638 S HA 0.755 5.224 4.470 -0.002 0.000 0.284 638 S C -0.012 174.653 174.600 0.109 0.000 1.153 638 S CA 0.026 58.287 58.200 0.101 0.000 0.995 638 S CB 1.776 65.048 63.200 0.121 0.000 1.058 638 S HN 0.632 nan 8.310 nan 0.000 0.552 639 S N -0.181 115.591 115.700 0.121 0.000 2.569 639 S HA 0.659 5.128 4.470 -0.002 0.000 0.280 639 S C -1.592 173.131 174.600 0.206 0.000 1.111 639 S CA -0.760 57.523 58.200 0.137 0.000 0.887 639 S CB 1.243 64.496 63.200 0.088 0.000 1.095 639 S HN 0.944 nan 8.310 nan 0.000 0.476 640 Y N 1.079 121.430 120.300 0.084 0.000 2.373 640 Y HA 0.527 5.076 4.550 -0.002 0.000 0.336 640 Y C -0.609 175.360 175.900 0.115 0.000 0.979 640 Y CA -0.397 57.769 58.100 0.110 0.000 1.080 640 Y CB 2.097 40.636 38.460 0.133 0.000 1.190 640 Y HN 0.812 nan 8.280 nan 0.000 0.446 641 T N 7.999 122.203 114.554 -0.584 0.000 2.739 641 T HA 0.237 4.586 4.350 -0.002 0.000 0.298 641 T C -0.646 173.687 174.700 -0.611 0.000 0.929 641 T CA -0.212 61.658 62.100 -0.383 0.000 1.014 641 T CB -0.175 68.592 68.868 -0.168 0.000 0.914 641 T HN 0.542 nan 8.240 nan 0.000 0.509 642 L N 5.664 126.788 121.223 -0.166 0.000 2.278 642 L HA 0.435 4.774 4.340 -0.002 0.000 0.287 642 L C -0.605 176.281 176.870 0.028 0.000 1.072 642 L CA -0.707 54.182 54.840 0.080 0.000 0.819 642 L CB 0.136 42.351 42.059 0.259 0.000 1.176 642 L HN 0.626 nan 8.230 nan 0.000 0.435 643 Y N 5.509 125.741 120.300 -0.113 0.000 2.327 643 Y HA 0.483 5.031 4.550 -0.002 0.000 0.336 643 Y C -0.282 175.512 175.900 -0.177 0.000 1.035 643 Y CA -0.178 57.743 58.100 -0.299 0.000 1.165 643 Y CB 0.729 38.949 38.460 -0.400 0.000 1.181 643 Y HN 0.764 nan 8.280 nan 0.000 0.494 644 E N 4.569 124.443 120.200 -0.543 0.000 2.321 644 E HA 0.362 4.710 4.350 -0.002 0.000 0.281 644 E C -2.063 174.367 176.600 -0.283 0.000 0.910 644 E CA -0.893 55.415 56.400 -0.153 0.000 0.770 644 E CB 1.703 31.402 29.700 -0.001 0.000 1.225 644 E HN 0.632 nan 8.360 nan 0.000 0.417 645 D N 1.793 122.199 120.400 0.011 0.000 2.758 645 D HA 0.168 4.807 4.640 -0.002 0.000 0.262 645 D C 0.518 176.859 176.300 0.068 0.000 1.113 645 D CA -0.349 53.657 54.000 0.010 0.000 1.114 645 D CB 0.117 40.987 40.800 0.116 0.000 1.363 645 D HN 0.437 nan 8.370 nan 0.000 0.617 646 D N -1.310 119.129 120.400 0.066 0.000 2.348 646 D HA 0.057 4.696 4.640 -0.002 0.000 0.216 646 D C 1.509 177.812 176.300 0.006 0.000 0.970 646 D CA 0.995 55.018 54.000 0.039 0.000 0.889 646 D CB -0.513 40.333 40.800 0.076 0.000 0.912 646 D HN 0.887 nan 8.370 nan 0.000 0.524 647 G N 0.292 109.127 108.800 0.059 0.000 2.143 647 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.248 647 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.248 647 G C 0.752 175.619 174.900 -0.055 0.000 0.991 647 G CA 0.628 45.732 45.100 0.007 0.000 0.689 647 G HN 0.480 nan 8.290 nan 0.000 0.522 648 I N -1.695 118.814 120.570 -0.102 0.000 4.193 648 I HA 0.290 4.459 4.170 -0.002 0.000 0.287 648 I C 1.323 177.236 176.117 -0.339 0.000 1.175 648 I CA -0.160 60.971 61.300 -0.282 0.000 1.320 648 I CB 0.118 37.832 38.000 -0.477 0.000 1.523 648 I HN 0.212 nan 8.210 nan 0.000 0.450 649 H N 0.566 119.618 119.070 -0.030 0.000 2.523 649 H HA 0.357 4.912 4.556 -0.002 0.000 0.317 649 H C -0.147 175.113 175.328 -0.114 0.000 1.511 649 H CA -0.439 55.567 56.048 -0.070 0.000 1.499 649 H CB 0.595 30.306 29.762 -0.085 0.000 1.742 649 H HN -0.143 nan 8.280 nan 0.000 0.750 650 K N 1.195 121.536 120.400 -0.097 0.000 3.010 650 K HA 0.097 4.416 4.320 -0.002 0.000 0.211 650 K C -1.069 175.041 176.600 -0.818 0.000 1.146 650 K CA -0.221 55.705 56.287 -0.602 0.000 1.070 650 K CB 0.210 32.544 32.500 -0.276 0.000 0.908 650 K HN 0.486 nan 8.250 nan 0.000 0.463 651 D N 0.273 120.375 120.400 -0.497 0.000 2.499 651 D HA 0.025 4.664 4.640 -0.002 0.000 0.225 651 D C 0.037 176.234 176.300 -0.173 0.000 1.124 651 D CA -0.573 53.237 54.000 -0.316 0.000 0.938 651 D CB 0.213 40.929 40.800 -0.141 0.000 1.014 651 D HN 0.119 nan 8.370 nan 0.000 0.517 652 Y N -0.007 120.343 120.300 0.083 0.000 2.503 652 Y HA 0.078 4.627 4.550 -0.002 0.000 0.278 652 Y C 1.888 177.881 175.900 0.154 0.000 1.111 652 Y CA -0.412 57.771 58.100 0.138 0.000 1.270 652 Y CB -0.063 38.451 38.460 0.091 0.000 1.063 652 Y HN 0.220 nan 8.280 nan 0.000 0.548 653 D N 0.758 121.286 120.400 0.213 0.000 2.144 653 D HA -0.089 4.549 4.640 -0.002 0.000 0.199 653 D C 0.328 176.729 176.300 0.168 0.000 0.984 653 D CA 0.787 54.894 54.000 0.178 0.000 0.834 653 D CB 0.047 40.906 40.800 0.099 0.000 0.955 653 D HN 0.101 nan 8.370 nan 0.000 0.465 654 K N 1.792 122.253 120.400 0.102 0.000 2.543 654 K HA -0.138 4.181 4.320 -0.002 0.000 0.279 654 K C 1.316 177.997 176.600 0.135 0.000 1.001 654 K CA 0.199 56.528 56.287 0.071 0.000 1.088 654 K CB 0.126 32.631 32.500 0.009 0.000 0.863 654 K HN 0.327 nan 8.250 nan 0.000 0.488 655 K N 1.670 122.141 120.400 0.118 0.000 2.218 655 K HA -0.232 4.086 4.320 -0.002 0.000 0.205 655 K C 0.921 177.591 176.600 0.117 0.000 1.046 655 K CA 1.678 58.049 56.287 0.139 0.000 0.933 655 K CB -0.033 32.501 32.500 0.057 0.000 0.728 655 K HN 0.382 nan 8.250 nan 0.000 0.454 656 E N 0.906 121.123 120.200 0.029 0.000 2.333 656 E HA -0.096 4.252 4.350 -0.002 0.000 0.198 656 E C 1.230 177.752 176.600 -0.129 0.000 1.007 656 E CA 0.880 57.261 56.400 -0.032 0.000 0.845 656 E CB -0.079 29.594 29.700 -0.044 0.000 0.766 656 E HN 0.417 nan 8.360 nan 0.000 0.507 657 N N -0.494 118.055 118.700 -0.252 0.000 2.409 657 N HA -0.071 4.667 4.740 -0.002 0.000 0.179 657 N C -0.372 174.646 175.510 -0.820 0.000 1.032 657 N CA 0.659 53.276 53.050 -0.721 0.000 0.898 657 N CB 0.100 37.890 38.487 -1.161 0.000 0.971 657 N HN 0.222 nan 8.380 nan 0.000 0.441 658 Y N 0.660 120.827 120.300 -0.221 0.000 2.387 658 Y HA 0.480 5.029 4.550 -0.002 0.000 0.330 658 Y C 0.514 176.364 175.900 -0.084 0.000 1.133 658 Y CA -1.123 56.900 58.100 -0.130 0.000 1.152 658 Y CB 1.338 39.756 38.460 -0.070 0.000 1.215 658 Y HN -0.119 nan 8.280 nan 0.000 0.466 659 R N 0.268 120.818 120.500 0.082 0.000 2.508 659 R HA 0.572 4.911 4.340 -0.002 0.000 0.283 659 R C -2.245 174.090 176.300 0.059 0.000 1.120 659 R CA -0.849 55.287 56.100 0.060 0.000 0.958 659 R CB 0.603 30.925 30.300 0.037 0.000 1.215 659 R HN 0.412 nan 8.270 nan 0.000 0.427 660 V N 4.953 124.896 119.914 0.048 0.000 2.485 660 V HA 0.109 4.227 4.120 -0.002 0.000 0.287 660 V C 0.444 176.581 176.094 0.073 0.000 1.022 660 V CA 0.141 62.468 62.300 0.046 0.000 1.067 660 V CB 0.431 32.271 31.823 0.029 0.000 0.967 660 V HN 0.547 nan 8.190 nan 0.000 0.479 661 L N 5.365 126.657 121.223 0.114 0.000 2.309 661 L HA 0.607 4.945 4.340 -0.002 0.000 0.282 661 L C 0.206 177.151 176.870 0.124 0.000 1.036 661 L CA -0.140 54.778 54.840 0.130 0.000 0.806 661 L CB 1.703 43.877 42.059 0.192 0.000 1.220 661 L HN 0.572 nan 8.230 nan 0.000 0.429 662 T N 1.812 116.421 114.554 0.091 0.000 2.861 662 T HA 0.367 4.715 4.350 -0.002 0.000 0.287 662 T C -0.410 174.331 174.700 0.068 0.000 1.003 662 T CA -0.742 61.406 62.100 0.080 0.000 0.977 662 T CB 2.593 71.497 68.868 0.060 0.000 0.996 662 T HN 0.454 nan 8.240 nan 0.000 0.448 663 K N 0.000 120.441 120.400 0.068 0.000 2.780 663 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 663 K CA 0.000 56.319 56.287 0.053 0.000 0.838 663 K CB 0.000 32.534 32.500 0.057 0.000 1.064 663 K HN 0.000 nan 8.250 nan 0.000 0.543