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 3mkk_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMIRKYRYGA PFDTEALTEK IETAEEAFPY GEISQKEGFA FTYIMDEDDI DATA SEQUENCE VYGLGESNRG INKRGYCYIS NCTDDPIHTE DKRSLYGAHN FIIVSGKTTF DATA SEQUENCE GLFFDYPSKL TFDIGYTRMD TLKVSCENAD LDIYVIEGEN AYDIVKQFRR DATA SEQUENCE VIGRSYIPPK FAFGFGQSRW GYTTKEDFRA VAKGYRENHI PIDMIYMDID DATA SEQUENCE YMQDFKDFTV NEKNFPDFPE FVKEMKDQEL RLIPIIDAGV KVEKGYEVYE DATA SEQUENCE EGVKNNYFCK REDGSDFVAA VWPGDTHFPD MLNPEARKWF GDKYRFLIDQ DATA SEQUENCE GIEGFWNAMN EPAIFYSSEG LAEAKEFAGE FAKDTEGKIH PWAMQAKMKD DATA SEQUENCE IVNSPEDYKR FYHNVNGKKI RHDKVHNLFG YNMTRAAGEA FERIDPEKRF DATA SEQUENCE LMFSRSSYIG MHRYGGIWMG DNKSWWSHIL LNLKMLPSLN MCGFMYTGAD DATA SEQUENCE LGGFGDDTTR DLLLRFLALG VFTPLMRDHA AEGTREQECY QFENIEDFRS DATA SEQUENCE VINARYRLVP YLYSEYMKAA LNDDMYFKPL GFVYPDDKMA IRVEDQLMLG DATA SEQUENCE NEIMIAPVYE QNARGRYVYL PEEMKFIKFM PDGSISEEVL EKGVHYVDVA DATA SEQUENCE LNEVPLFIRS GKCIPVAEAA ECVKDIDTEN MQLIGYEGSS YTLYEDDGIH DATA SEQUENCE KDYDKKENYR VLTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.594 177.584 0.017 0.000 1.274 0 A CA 0.000 52.037 52.037 0.001 0.000 0.836 0 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 1 M N 0.373 119.987 119.600 0.023 0.000 2.435 1 M HA 0.401 4.879 4.480 -0.003 0.000 0.265 1 M C 0.113 176.456 176.300 0.071 0.000 1.104 1 M CA 1.213 56.538 55.300 0.041 0.000 1.140 1 M CB -0.191 32.425 32.600 0.025 0.000 1.372 1 M HN 0.356 nan 8.290 nan 0.000 0.456 2 I N 0.861 121.473 120.570 0.070 0.000 2.433 2 I HA 0.322 4.490 4.170 -0.003 0.000 0.292 2 I C -0.332 175.836 176.117 0.084 0.000 1.001 2 I CA -0.573 60.798 61.300 0.119 0.000 1.119 2 I CB 1.863 39.952 38.000 0.148 0.000 1.289 2 I HN 0.036 nan 8.210 nan 0.000 0.438 3 R N 4.459 125.005 120.500 0.076 0.000 2.670 3 R HA 0.524 4.862 4.340 -0.003 0.000 0.289 3 R C -0.894 175.299 176.300 -0.179 0.000 0.965 3 R CA -1.048 54.989 56.100 -0.104 0.000 0.899 3 R CB 2.840 33.026 30.300 -0.191 0.000 1.173 3 R HN 0.444 nan 8.270 nan 0.000 0.456 4 K N 2.648 122.804 120.400 -0.407 0.000 2.274 4 K HA 0.293 4.611 4.320 -0.003 0.000 0.262 4 K C -1.467 174.754 176.600 -0.632 0.000 0.961 4 K CA -0.509 55.449 56.287 -0.549 0.000 0.833 4 K CB 0.864 33.049 32.500 -0.525 0.000 1.102 4 K HN 0.512 nan 8.250 nan 0.000 0.436 5 Y N 3.026 123.205 120.300 -0.201 0.000 2.334 5 Y HA 0.312 4.860 4.550 -0.003 0.000 0.336 5 Y C 0.156 175.919 175.900 -0.228 0.000 0.960 5 Y CA -0.791 57.231 58.100 -0.131 0.000 1.164 5 Y CB 1.425 39.981 38.460 0.161 0.000 1.155 5 Y HN 0.471 nan 8.280 nan 0.000 0.478 6 R N 3.033 123.389 120.500 -0.241 0.000 2.312 6 R HA 0.450 4.788 4.340 -0.003 0.000 0.311 6 R C -1.854 174.193 176.300 -0.422 0.000 1.004 6 R CA -0.441 55.527 56.100 -0.220 0.000 0.902 6 R CB 0.555 30.767 30.300 -0.147 0.000 1.073 6 R HN 0.634 nan 8.270 nan 0.000 0.457 7 Y N 3.615 123.910 120.300 -0.008 0.000 2.341 7 Y HA 0.428 4.977 4.550 -0.003 0.000 0.338 7 Y C 1.086 176.988 175.900 0.004 0.000 0.965 7 Y CA 0.408 58.507 58.100 -0.002 0.000 1.108 7 Y CB 2.184 40.606 38.460 -0.065 0.000 1.180 7 Y HN 1.025 nan 8.280 nan 0.000 0.458 8 G N 1.901 110.787 108.800 0.142 0.000 2.566 8 G HA2 -0.104 3.855 3.960 -0.003 0.000 0.280 8 G HA3 -0.104 3.855 3.960 -0.003 0.000 0.280 8 G C -0.321 174.625 174.900 0.076 0.000 1.225 8 G CA -0.124 45.041 45.100 0.108 0.000 0.966 8 G HN 1.299 nan 8.290 nan 0.000 0.560 9 A N 1.691 124.562 122.820 0.084 0.000 2.786 9 A HA 0.722 5.040 4.320 -0.003 0.000 0.346 9 A C -1.786 175.856 177.584 0.097 0.000 1.265 9 A CA -0.481 51.600 52.037 0.073 0.000 0.858 9 A CB 0.665 19.704 19.000 0.065 0.000 1.118 9 A HN 0.679 nan 8.150 nan 0.000 0.482 10 P HA 0.104 nan 4.420 nan 0.000 0.271 10 P C -0.307 177.077 177.300 0.140 0.000 1.216 10 P CA 0.013 63.198 63.100 0.141 0.000 0.771 10 P CB 0.373 32.151 31.700 0.131 0.000 0.864 11 F N 2.641 122.606 119.950 0.025 0.000 2.572 11 F HA 0.020 4.545 4.527 -0.003 0.000 0.370 11 F C 0.920 176.737 175.800 0.030 0.000 1.103 11 F CA 0.198 58.199 58.000 0.001 0.000 1.286 11 F CB 0.244 39.211 39.000 -0.056 0.000 1.105 11 F HN 0.232 nan 8.300 nan 0.000 0.583 12 D N 3.978 124.104 120.400 -0.457 0.000 2.352 12 D HA 0.042 4.680 4.640 -0.003 0.000 0.245 12 D C 1.101 177.381 176.300 -0.033 0.000 1.224 12 D CA 0.235 54.123 54.000 -0.187 0.000 0.879 12 D CB 0.925 41.582 40.800 -0.239 0.000 1.057 12 D HN 0.670 nan 8.370 nan 0.000 0.491 13 T N 0.520 115.207 114.554 0.222 0.000 3.043 13 T HA -0.015 4.333 4.350 -0.003 0.000 0.263 13 T C 0.740 175.669 174.700 0.382 0.000 1.094 13 T CA 0.313 62.616 62.100 0.340 0.000 1.127 13 T CB -0.252 68.878 68.868 0.437 0.000 0.905 13 T HN 0.642 nan 8.240 nan 0.000 0.490 14 E N -0.125 120.253 120.200 0.296 0.000 3.070 14 E HA -0.260 4.089 4.350 -0.003 0.000 0.285 14 E C 1.260 178.086 176.600 0.377 0.000 0.972 14 E CA 0.196 56.762 56.400 0.276 0.000 0.915 14 E CB -1.767 28.058 29.700 0.210 0.000 1.466 14 E HN 0.693 nan 8.360 nan 0.000 0.432 15 A N 0.056 123.139 122.820 0.438 0.000 1.877 15 A HA -0.028 4.290 4.320 -0.003 0.000 0.216 15 A C 1.053 178.699 177.584 0.104 0.000 1.186 15 A CA 1.059 53.307 52.037 0.352 0.000 0.620 15 A CB 0.029 19.368 19.000 0.565 0.000 0.822 15 A HN 0.155 nan 8.150 nan 0.000 0.443 16 L N 0.003 121.269 121.223 0.072 0.000 2.371 16 L HA 0.256 4.594 4.340 -0.003 0.000 0.272 16 L C 1.613 178.466 176.870 -0.029 0.000 1.124 16 L CA 0.886 55.673 54.840 -0.088 0.000 0.816 16 L CB 1.488 43.471 42.059 -0.127 0.000 1.129 16 L HN 0.388 nan 8.230 nan 0.000 0.448 17 T N -2.465 112.038 114.554 -0.084 0.000 3.069 17 T HA 0.251 4.599 4.350 -0.003 0.000 0.252 17 T C 0.497 175.168 174.700 -0.049 0.000 1.053 17 T CA -0.168 61.902 62.100 -0.049 0.000 0.964 17 T CB -0.008 68.817 68.868 -0.071 0.000 1.005 17 T HN 0.365 nan 8.240 nan 0.000 0.532 18 E N 1.496 121.655 120.200 -0.068 0.000 2.171 18 E HA 0.540 4.888 4.350 -0.003 0.000 0.271 18 E C -0.778 175.821 176.600 -0.002 0.000 0.916 18 E CA -0.667 55.706 56.400 -0.046 0.000 0.774 18 E CB 1.559 31.215 29.700 -0.074 0.000 1.128 18 E HN 0.097 nan 8.360 nan 0.000 0.403 19 K N 4.137 124.546 120.400 0.016 0.000 2.349 19 K HA 0.212 4.530 4.320 -0.003 0.000 0.288 19 K C -0.854 175.778 176.600 0.053 0.000 1.058 19 K CA -0.131 56.183 56.287 0.044 0.000 0.953 19 K CB 0.268 32.784 32.500 0.026 0.000 0.997 19 K HN 0.404 nan 8.250 nan 0.000 0.477 20 I N 3.359 123.993 120.570 0.107 0.000 2.377 20 I HA 0.262 4.431 4.170 -0.003 0.000 0.293 20 I C 0.548 176.686 176.117 0.035 0.000 0.987 20 I CA -0.728 60.628 61.300 0.094 0.000 1.185 20 I CB 1.410 39.536 38.000 0.210 0.000 1.341 20 I HN 0.732 nan 8.210 nan 0.000 0.455 21 E N 3.260 123.452 120.200 -0.014 0.000 2.398 21 E HA 0.094 4.442 4.350 -0.003 0.000 0.263 21 E C -0.417 176.117 176.600 -0.110 0.000 1.046 21 E CA -0.104 56.265 56.400 -0.051 0.000 0.908 21 E CB 0.889 30.557 29.700 -0.053 0.000 0.963 21 E HN 0.496 nan 8.360 nan 0.000 0.431 22 T N 2.561 117.042 114.554 -0.122 0.000 2.867 22 T HA 0.204 4.553 4.350 -0.003 0.000 0.297 22 T C 0.019 174.584 174.700 -0.225 0.000 0.989 22 T CA -0.295 61.693 62.100 -0.186 0.000 1.159 22 T CB 0.842 69.628 68.868 -0.137 0.000 0.928 22 T HN 0.495 nan 8.240 nan 0.000 0.538 23 A N 3.046 125.637 122.820 -0.382 0.000 2.351 23 A HA 0.408 4.726 4.320 -0.003 0.000 0.257 23 A C 1.163 178.622 177.584 -0.207 0.000 1.087 23 A CA -0.528 51.272 52.037 -0.396 0.000 0.798 23 A CB 0.338 18.829 19.000 -0.849 0.000 1.033 23 A HN 0.792 nan 8.150 nan 0.000 0.488 24 E N 0.432 120.574 120.200 -0.096 0.000 2.340 24 E HA 0.055 4.403 4.350 -0.003 0.000 0.198 24 E C 0.063 176.692 176.600 0.048 0.000 0.961 24 E CA 0.481 56.868 56.400 -0.022 0.000 0.905 24 E CB -0.015 29.670 29.700 -0.025 0.000 0.884 24 E HN 0.840 nan 8.360 nan 0.000 0.491 25 E N 1.048 121.303 120.200 0.091 0.000 2.376 25 E HA 0.403 4.751 4.350 -0.003 0.000 0.254 25 E C 0.023 176.719 176.600 0.161 0.000 1.213 25 E CA -0.244 56.220 56.400 0.107 0.000 0.945 25 E CB 0.325 30.074 29.700 0.081 0.000 1.057 25 E HN 0.074 nan 8.360 nan 0.000 0.479 26 A N 0.773 123.646 122.820 0.089 0.000 2.520 26 A HA 0.079 4.397 4.320 -0.003 0.000 0.235 26 A C -0.396 177.188 177.584 -0.000 0.000 1.065 26 A CA -0.220 51.864 52.037 0.079 0.000 0.764 26 A CB -0.292 18.735 19.000 0.046 0.000 1.002 26 A HN 0.535 nan 8.150 nan 0.000 0.502 27 F N 3.692 123.547 119.950 -0.160 0.000 2.578 27 F HA 0.271 4.796 4.527 -0.003 0.000 0.376 27 F C -0.863 174.733 175.800 -0.339 0.000 1.085 27 F CA -1.103 56.635 58.000 -0.437 0.000 1.260 27 F CB 0.932 39.809 39.000 -0.204 0.000 1.095 27 F HN 0.452 nan 8.300 nan 0.000 0.573 28 P HA -0.015 nan 4.420 nan 0.000 0.245 28 P C -1.197 175.571 177.300 -0.886 0.000 1.206 28 P CA 0.941 63.583 63.100 -0.763 0.000 0.781 28 P CB 0.170 31.345 31.700 -0.875 0.000 0.994 29 Y N -0.742 119.443 120.300 -0.191 0.000 2.477 29 Y HA 0.492 5.040 4.550 -0.003 0.000 0.347 29 Y C 1.405 177.587 175.900 0.470 0.000 0.981 29 Y CA -0.047 58.059 58.100 0.011 0.000 1.033 29 Y CB 1.583 39.709 38.460 -0.557 0.000 1.245 29 Y HN 0.093 nan 8.280 nan 0.000 0.455 30 G N 2.188 111.365 108.800 0.629 0.000 2.566 30 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.280 30 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.280 30 G C -0.591 174.463 174.900 0.255 0.000 1.225 30 G CA 0.129 45.504 45.100 0.458 0.000 0.966 30 G HN 0.642 nan 8.290 nan 0.000 0.560 31 E N -0.604 119.664 120.200 0.113 0.000 2.292 31 E HA 0.525 4.873 4.350 -0.003 0.000 0.272 31 E C -0.732 175.830 176.600 -0.063 0.000 0.881 31 E CA -0.923 55.492 56.400 0.025 0.000 0.754 31 E CB 1.835 31.510 29.700 -0.043 0.000 1.201 31 E HN 0.376 nan 8.360 nan 0.000 0.425 32 I N 1.867 122.387 120.570 -0.083 0.000 2.377 32 I HA 0.330 4.498 4.170 -0.003 0.000 0.293 32 I C -0.049 175.931 176.117 -0.228 0.000 0.987 32 I CA -0.335 60.815 61.300 -0.251 0.000 1.185 32 I CB 1.403 39.264 38.000 -0.231 0.000 1.341 32 I HN 0.325 nan 8.210 nan 0.000 0.455 33 S N 4.598 120.084 115.700 -0.357 0.000 2.526 33 S HA 0.473 4.941 4.470 -0.003 0.000 0.293 33 S C 0.016 174.460 174.600 -0.260 0.000 1.092 33 S CA -0.390 57.666 58.200 -0.240 0.000 0.980 33 S CB 1.661 64.740 63.200 -0.202 0.000 1.048 33 S HN 0.646 nan 8.310 nan 0.000 0.483 34 Q N 1.765 121.497 119.800 -0.113 0.000 2.171 34 Q HA 0.163 4.501 4.340 -0.003 0.000 0.218 34 Q C 1.079 177.062 176.000 -0.029 0.000 0.822 34 Q CA -0.303 55.475 55.803 -0.042 0.000 0.987 34 Q CB 0.441 29.207 28.738 0.047 0.000 1.144 34 Q HN 0.600 nan 8.270 nan 0.000 0.494 35 K N 1.831 122.200 120.400 -0.051 0.000 2.113 35 K HA -0.195 4.123 4.320 -0.003 0.000 0.208 35 K C 0.982 177.561 176.600 -0.035 0.000 1.047 35 K CA 1.560 57.824 56.287 -0.038 0.000 0.928 35 K CB 0.231 32.703 32.500 -0.047 0.000 0.716 35 K HN -0.063 nan 8.250 nan 0.000 0.446 36 E N -1.227 118.940 120.200 -0.054 0.000 2.685 36 E HA 0.284 4.632 4.350 -0.003 0.000 0.208 36 E C -0.060 176.518 176.600 -0.037 0.000 0.996 36 E CA 0.363 56.735 56.400 -0.046 0.000 1.054 36 E CB 0.749 30.412 29.700 -0.063 0.000 1.075 36 E HN 0.443 nan 8.360 nan 0.000 0.460 37 G N 0.412 109.202 108.800 -0.017 0.000 2.952 37 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.226 37 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.226 37 G C -0.889 174.038 174.900 0.046 0.000 1.462 37 G CA -0.331 44.778 45.100 0.015 0.000 1.157 37 G HN 0.208 nan 8.290 nan 0.000 0.544 38 F N 1.914 121.770 119.950 -0.155 0.000 2.569 38 F HA 0.813 5.339 4.527 -0.003 0.000 0.312 38 F C -0.296 175.375 175.800 -0.215 0.000 1.109 38 F CA 0.104 57.977 58.000 -0.210 0.000 0.919 38 F CB 2.120 40.954 39.000 -0.275 0.000 1.211 38 F HN 1.452 nan 8.300 nan 0.000 0.446 39 A N 5.621 127.721 122.820 -1.200 0.000 2.465 39 A HA 0.589 4.907 4.320 -0.003 0.000 0.292 39 A C -2.293 174.722 177.584 -0.947 0.000 1.041 39 A CA -0.458 51.065 52.037 -0.857 0.000 0.718 39 A CB 0.571 19.311 19.000 -0.434 0.000 1.266 39 A HN 0.839 nan 8.150 nan 0.000 0.403 40 F N 2.540 122.032 119.950 -0.763 0.000 2.415 40 F HA 0.747 5.272 4.527 -0.003 0.000 0.348 40 F C -0.259 175.449 175.800 -0.154 0.000 1.119 40 F CA 0.032 57.794 58.000 -0.395 0.000 1.069 40 F CB 1.706 40.654 39.000 -0.086 0.000 1.124 40 F HN 0.399 nan 8.300 nan 0.000 0.472 41 T N 6.830 120.899 114.554 -0.808 0.000 2.841 41 T HA 0.335 4.683 4.350 -0.003 0.000 0.285 41 T C -2.013 172.345 174.700 -0.570 0.000 0.991 41 T CA -0.405 61.326 62.100 -0.616 0.000 0.966 41 T CB 0.807 69.489 68.868 -0.310 0.000 0.962 41 T HN 0.598 nan 8.240 nan 0.000 0.438 42 Y N 3.759 123.724 120.300 -0.559 0.000 2.386 42 Y HA 0.523 5.071 4.550 -0.003 0.000 0.334 42 Y C -1.232 174.627 175.900 -0.068 0.000 1.002 42 Y CA -1.384 56.573 58.100 -0.239 0.000 1.068 42 Y CB 0.860 39.275 38.460 -0.075 0.000 1.203 42 Y HN 0.416 nan 8.280 nan 0.000 0.443 43 I N 7.239 127.467 120.570 -0.569 0.000 2.322 43 I HA 0.195 4.363 4.170 -0.003 0.000 0.292 43 I C 0.072 175.823 176.117 -0.611 0.000 1.060 43 I CA -0.112 60.931 61.300 -0.428 0.000 1.309 43 I CB 0.243 38.077 38.000 -0.278 0.000 1.415 43 I HN 0.718 nan 8.210 nan 0.000 0.492 44 M N 4.178 123.625 119.600 -0.256 0.000 2.242 44 M HA 0.125 4.603 4.480 -0.003 0.000 0.344 44 M C 0.356 176.627 176.300 -0.048 0.000 1.140 44 M CA -0.285 54.976 55.300 -0.065 0.000 1.160 44 M CB 0.538 33.188 32.600 0.084 0.000 1.491 44 M HN 0.431 nan 8.290 nan 0.000 0.459 45 D N 1.317 121.724 120.400 0.012 0.000 2.382 45 D HA -0.053 4.585 4.640 -0.003 0.000 0.240 45 D C 1.153 177.462 176.300 0.015 0.000 1.146 45 D CA 0.139 54.149 54.000 0.017 0.000 0.897 45 D CB 0.855 41.684 40.800 0.048 0.000 1.197 45 D HN 0.699 nan 8.370 nan 0.000 0.432 46 E N 1.510 121.713 120.200 0.005 0.000 2.160 46 E HA -0.260 4.088 4.350 -0.003 0.000 0.195 46 E C 0.397 176.998 176.600 0.003 0.000 0.991 46 E CA 1.151 57.551 56.400 0.001 0.000 0.810 46 E CB -0.052 29.646 29.700 -0.004 0.000 0.742 46 E HN 0.467 nan 8.360 nan 0.000 0.466 47 D N 1.195 121.600 120.400 0.009 0.000 2.350 47 D HA 0.026 4.664 4.640 -0.003 0.000 0.213 47 D C -0.308 175.995 176.300 0.006 0.000 1.031 47 D CA 0.182 54.186 54.000 0.006 0.000 0.861 47 D CB -0.127 40.680 40.800 0.013 0.000 0.926 47 D HN 0.125 nan 8.370 nan 0.000 0.520 48 D N 0.678 121.088 120.400 0.017 0.000 2.472 48 D HA 0.061 4.700 4.640 -0.003 0.000 0.237 48 D C 0.569 176.846 176.300 -0.038 0.000 1.141 48 D CA 0.522 54.528 54.000 0.011 0.000 0.875 48 D CB 1.159 41.989 40.800 0.050 0.000 1.192 48 D HN 0.103 nan 8.370 nan 0.000 0.450 49 I N 1.253 121.769 120.570 -0.089 0.000 2.474 49 I HA 0.234 4.402 4.170 -0.003 0.000 0.294 49 I C -0.368 175.594 176.117 -0.259 0.000 1.005 49 I CA -1.008 60.160 61.300 -0.220 0.000 1.113 49 I CB 2.050 39.843 38.000 -0.345 0.000 1.289 49 I HN -0.079 nan 8.210 nan 0.000 0.436 50 V N 6.527 126.275 119.914 -0.277 0.000 2.350 50 V HA 0.340 4.458 4.120 -0.003 0.000 0.285 50 V C -0.748 175.183 176.094 -0.271 0.000 1.014 50 V CA -0.571 61.605 62.300 -0.206 0.000 0.831 50 V CB 0.829 32.599 31.823 -0.088 0.000 1.000 50 V HN 0.408 nan 8.190 nan 0.000 0.433 51 Y N 2.811 123.030 120.300 -0.135 0.000 2.403 51 Y HA 0.861 5.410 4.550 -0.003 0.000 0.323 51 Y C 1.006 176.749 175.900 -0.262 0.000 1.226 51 Y CA 0.860 58.866 58.100 -0.155 0.000 1.235 51 Y CB 1.874 40.295 38.460 -0.065 0.000 1.248 51 Y HN 0.885 nan 8.280 nan 0.000 0.489 52 G N -0.358 108.405 108.800 -0.062 0.000 2.265 52 G HA2 -0.026 3.932 3.960 -0.003 0.000 0.246 52 G HA3 -0.026 3.932 3.960 -0.003 0.000 0.246 52 G C -0.350 174.439 174.900 -0.186 0.000 1.299 52 G CA -0.443 44.545 45.100 -0.188 0.000 1.117 52 G HN 0.832 nan 8.290 nan 0.000 0.485 53 L N 0.112 121.219 121.223 -0.193 0.000 4.884 53 L HA -0.178 4.160 4.340 -0.003 0.000 0.430 53 L C 2.225 179.092 176.870 -0.005 0.000 1.087 53 L CA 1.597 56.313 54.840 -0.207 0.000 1.033 53 L CB -1.501 40.273 42.059 -0.476 0.000 2.030 53 L HN 2.923 nan 8.230 nan 0.000 0.762 54 G N 0.399 109.247 108.800 0.080 0.000 2.651 54 G HA2 -0.420 3.538 3.960 -0.003 0.000 0.315 54 G HA3 -0.420 3.538 3.960 -0.003 0.000 0.315 54 G C 0.082 175.078 174.900 0.160 0.000 1.258 54 G CA 0.717 45.932 45.100 0.191 0.000 1.002 54 G HN 0.560 nan 8.290 nan 0.000 0.551 55 E N 1.549 121.923 120.200 0.290 0.000 1.858 55 E HA 0.449 4.797 4.350 -0.003 0.000 0.267 55 E C 0.448 177.040 176.600 -0.013 0.000 1.215 55 E CA 0.438 56.889 56.400 0.084 0.000 0.952 55 E CB -0.394 29.339 29.700 0.055 0.000 1.058 55 E HN 0.799 nan 8.360 nan 0.000 0.407 56 S N 3.274 118.968 115.700 -0.011 0.000 2.685 56 S HA 0.376 4.844 4.470 -0.003 0.000 0.282 56 S C -0.284 174.357 174.600 0.067 0.000 1.159 56 S CA -1.156 57.052 58.200 0.013 0.000 0.833 56 S CB 1.193 64.390 63.200 -0.005 0.000 1.151 56 S HN 0.384 nan 8.310 nan 0.000 0.485 57 N N 0.775 119.581 118.700 0.178 0.000 2.371 57 N HA 0.392 5.130 4.740 -0.003 0.000 0.243 57 N C 0.776 176.437 175.510 0.251 0.000 1.287 57 N CA 0.373 53.536 53.050 0.189 0.000 0.911 57 N CB -0.164 38.440 38.487 0.196 0.000 1.142 57 N HN 0.790 nan 8.380 nan 0.000 0.451 58 R N -1.420 119.180 120.500 0.168 0.000 4.067 58 R HA -0.176 4.162 4.340 -0.003 0.000 0.302 58 R C 0.443 176.802 176.300 0.097 0.000 0.241 58 R CA 1.252 57.438 56.100 0.142 0.000 1.020 58 R CB -1.754 28.662 30.300 0.194 0.000 1.057 58 R HN 0.670 nan 8.270 nan 0.000 0.533 59 G N -0.725 108.129 108.800 0.089 0.000 2.887 59 G HA2 0.593 4.551 3.960 -0.003 0.000 0.277 59 G HA3 0.593 4.551 3.960 -0.003 0.000 0.277 59 G C 0.907 175.802 174.900 -0.008 0.000 1.346 59 G CA -0.276 44.839 45.100 0.026 0.000 1.058 59 G HN 0.411 nan 8.290 nan 0.000 0.535 60 I N -0.325 120.228 120.570 -0.029 0.000 2.233 60 I HA -0.063 4.105 4.170 -0.003 0.000 0.243 60 I C 0.947 177.007 176.117 -0.094 0.000 1.093 60 I CA 0.488 61.768 61.300 -0.034 0.000 1.380 60 I CB -0.049 37.945 38.000 -0.011 0.000 1.067 60 I HN 0.243 nan 8.210 nan 0.000 0.413 61 N N 2.015 120.633 118.700 -0.137 0.000 2.420 61 N HA -0.009 4.729 4.740 -0.003 0.000 0.262 61 N C 0.581 176.037 175.510 -0.090 0.000 1.144 61 N CA 0.266 53.193 53.050 -0.204 0.000 0.952 61 N CB 0.736 39.113 38.487 -0.184 0.000 1.081 61 N HN 0.012 nan 8.380 nan 0.000 0.480 62 K N 2.713 123.045 120.400 -0.114 0.000 2.365 62 K HA 0.076 4.394 4.320 -0.003 0.000 0.197 62 K C 0.316 177.014 176.600 0.164 0.000 1.042 62 K CA 0.182 56.437 56.287 -0.053 0.000 0.987 62 K CB 0.075 32.372 32.500 -0.337 0.000 0.779 62 K HN 0.502 nan 8.250 nan 0.000 0.484 63 R N 0.457 121.007 120.500 0.084 0.000 2.638 63 R HA 0.039 4.377 4.340 -0.003 0.000 0.268 63 R C 0.885 177.294 176.300 0.181 0.000 1.006 63 R CA 1.142 57.320 56.100 0.130 0.000 1.088 63 R CB -0.133 30.198 30.300 0.052 0.000 0.950 63 R HN 0.436 nan 8.270 nan 0.000 0.419 64 G N 0.547 109.467 108.800 0.200 0.000 2.130 64 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.216 64 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.216 64 G C -0.795 174.298 174.900 0.321 0.000 0.999 64 G CA 0.120 45.337 45.100 0.195 0.000 0.686 64 G HN 0.592 nan 8.290 nan 0.000 0.515 65 Y N -1.436 118.945 120.300 0.134 0.000 2.905 65 Y HA 0.651 5.199 4.550 -0.003 0.000 0.322 65 Y C -0.534 175.239 175.900 -0.212 0.000 1.455 65 Y CA -1.016 57.067 58.100 -0.029 0.000 1.083 65 Y CB 0.971 39.298 38.460 -0.221 0.000 1.473 65 Y HN 0.681 nan 8.280 nan 0.000 0.449 66 C N 2.497 121.072 119.300 -1.208 0.000 2.417 66 C HA 0.828 5.286 4.460 -0.003 0.000 0.324 66 C C -1.845 172.578 174.990 -0.946 0.000 1.240 66 C CA -0.502 57.969 59.018 -0.911 0.000 1.632 66 C CB -0.934 26.153 27.740 -1.089 0.000 2.241 66 C HN 0.558 nan 8.230 nan 0.000 0.499 67 Y N 5.540 125.787 120.300 -0.088 0.000 2.373 67 Y HA 0.669 5.217 4.550 -0.003 0.000 0.336 67 Y C 0.078 176.033 175.900 0.092 0.000 0.979 67 Y CA -0.888 57.214 58.100 0.003 0.000 1.080 67 Y CB 0.986 39.454 38.460 0.013 0.000 1.190 67 Y HN 0.440 nan 8.280 nan 0.000 0.446 68 I N 2.496 123.163 120.570 0.162 0.000 2.389 68 I HA 0.278 4.447 4.170 -0.003 0.000 0.288 68 I C -0.385 175.825 176.117 0.155 0.000 0.999 68 I CA -0.646 60.738 61.300 0.140 0.000 1.129 68 I CB 1.741 39.753 38.000 0.021 0.000 1.288 68 I HN 0.565 nan 8.210 nan 0.000 0.444 69 S N 5.395 121.235 115.700 0.233 0.000 2.414 69 S HA 0.202 4.670 4.470 -0.003 0.000 0.290 69 S C -0.044 174.649 174.600 0.155 0.000 1.160 69 S CA -0.040 58.281 58.200 0.202 0.000 1.069 69 S CB -0.453 62.936 63.200 0.316 0.000 1.012 69 S HN 0.601 nan 8.310 nan 0.000 0.510 70 N N 2.487 121.250 118.700 0.105 0.000 3.321 70 N HA 0.060 4.798 4.740 -0.003 0.000 0.217 70 N C -1.213 174.354 175.510 0.095 0.000 1.405 70 N CA -0.449 52.662 53.050 0.103 0.000 0.799 70 N CB -0.060 38.443 38.487 0.027 0.000 1.619 70 N HN 0.447 nan 8.380 nan 0.000 0.648 71 C N 2.099 121.482 119.300 0.138 0.000 2.409 71 C HA 0.282 4.740 4.460 -0.003 0.000 0.398 71 C C 0.572 175.647 174.990 0.141 0.000 1.507 71 C CA 0.292 59.360 59.018 0.082 0.000 1.460 71 C CB -1.827 25.899 27.740 -0.022 0.000 2.472 71 C HN 0.526 nan 8.230 nan 0.000 0.614 72 T N 2.346 116.913 114.554 0.022 0.000 2.886 72 T HA 0.194 4.542 4.350 -0.003 0.000 0.292 72 T C -0.521 174.155 174.700 -0.040 0.000 1.012 72 T CA -0.364 61.745 62.100 0.016 0.000 0.982 72 T CB 1.411 70.261 68.868 -0.030 0.000 1.018 72 T HN 0.664 nan 8.240 nan 0.000 0.451 73 D N 2.834 123.300 120.400 0.110 0.000 2.435 73 D HA 0.151 4.789 4.640 -0.003 0.000 0.230 73 D C -0.808 175.565 176.300 0.122 0.000 1.215 73 D CA -0.116 54.004 54.000 0.199 0.000 0.947 73 D CB 0.238 41.191 40.800 0.254 0.000 1.048 73 D HN 0.339 nan 8.370 nan 0.000 0.512 74 D N 4.168 124.564 120.400 -0.007 0.000 2.505 74 D HA 0.232 4.870 4.640 -0.003 0.000 0.250 74 D C -2.151 174.287 176.300 0.230 0.000 1.164 74 D CA -1.991 52.058 54.000 0.082 0.000 0.870 74 D CB 2.292 43.098 40.800 0.009 0.000 1.160 74 D HN 0.151 nan 8.370 nan 0.000 0.549 75 P HA 0.234 nan 4.420 nan 0.000 0.257 75 P C 0.119 177.442 177.300 0.038 0.000 1.325 75 P CA 0.028 63.254 63.100 0.211 0.000 0.850 75 P CB 0.196 32.060 31.700 0.274 0.000 1.324 76 I N 0.743 121.399 120.570 0.144 0.000 2.502 76 I HA 0.206 4.374 4.170 -0.003 0.000 0.276 76 I C 0.127 176.436 176.117 0.319 0.000 1.057 76 I CA -0.655 60.741 61.300 0.159 0.000 1.163 76 I CB 0.375 38.507 38.000 0.220 0.000 1.288 76 I HN -0.093 nan 8.210 nan 0.000 0.479 77 H N 4.314 123.530 119.070 0.242 0.000 2.923 77 H HA 0.195 4.749 4.556 -0.003 0.000 0.251 77 H C 0.457 176.060 175.328 0.460 0.000 1.741 77 H CA -0.654 55.550 56.048 0.261 0.000 1.387 77 H CB 0.030 29.859 29.762 0.111 0.000 1.740 77 H HN 0.478 nan 8.280 nan 0.000 0.544 78 T N -1.716 113.122 114.554 0.475 0.000 2.912 78 T HA 0.123 4.472 4.350 -0.003 0.000 0.280 78 T C 1.258 176.094 174.700 0.227 0.000 0.989 78 T CA -1.033 61.302 62.100 0.391 0.000 0.995 78 T CB 1.865 70.909 68.868 0.292 0.000 1.077 78 T HN 0.482 nan 8.240 nan 0.000 0.531 79 E N 0.577 120.853 120.200 0.127 0.000 2.268 79 E HA -0.146 4.203 4.350 -0.003 0.000 0.195 79 E C 1.612 178.143 176.600 -0.116 0.000 0.995 79 E CA 1.166 57.563 56.400 -0.006 0.000 0.836 79 E CB -0.024 29.631 29.700 -0.074 0.000 0.763 79 E HN 0.764 nan 8.360 nan 0.000 0.491 80 D N 0.756 121.153 120.400 -0.005 0.000 2.317 80 D HA -0.092 4.546 4.640 -0.003 0.000 0.211 80 D C 0.399 176.828 176.300 0.215 0.000 0.966 80 D CA 0.452 54.498 54.000 0.075 0.000 0.876 80 D CB 0.055 40.914 40.800 0.099 0.000 0.927 80 D HN -0.139 nan 8.370 nan 0.000 0.519 81 K N 1.362 121.857 120.400 0.160 0.000 2.412 81 K HA 0.157 4.476 4.320 -0.003 0.000 0.281 81 K C 1.120 177.799 176.600 0.132 0.000 1.027 81 K CA -0.014 56.351 56.287 0.130 0.000 0.989 81 K CB 1.345 33.909 32.500 0.107 0.000 0.935 81 K HN 0.142 nan 8.250 nan 0.000 0.475 82 R N 0.413 120.942 120.500 0.047 0.000 2.206 82 R HA 0.099 4.438 4.340 -0.003 0.000 0.198 82 R C -0.042 176.257 176.300 -0.002 0.000 0.986 82 R CA 0.366 56.445 56.100 -0.034 0.000 1.029 82 R CB 0.554 30.770 30.300 -0.140 0.000 0.966 82 R HN 0.358 nan 8.270 nan 0.000 0.487 83 S N 0.449 116.138 115.700 -0.018 0.000 2.647 83 S HA 0.448 4.916 4.470 -0.003 0.000 0.300 83 S C -0.529 173.992 174.600 -0.132 0.000 1.129 83 S CA -0.704 57.470 58.200 -0.042 0.000 1.029 83 S CB 1.968 65.148 63.200 -0.032 0.000 1.007 83 S HN 0.021 nan 8.310 nan 0.000 0.484 84 L N 0.956 122.059 121.223 -0.200 0.000 2.798 84 L HA 0.530 4.869 4.340 -0.003 0.000 0.230 84 L C 0.512 177.148 176.870 -0.391 0.000 1.868 84 L CA -0.869 53.697 54.840 -0.456 0.000 2.126 84 L CB 0.055 41.812 42.059 -0.503 0.000 2.569 84 L HN 0.634 nan 8.230 nan 0.000 0.592 85 Y N -0.238 119.969 120.300 -0.155 0.000 2.490 85 Y HA 0.238 4.786 4.550 -0.003 0.000 0.285 85 Y C 1.226 177.031 175.900 -0.159 0.000 1.117 85 Y CA 0.028 58.047 58.100 -0.135 0.000 1.262 85 Y CB -0.298 38.053 38.460 -0.182 0.000 1.043 85 Y HN 0.362 nan 8.280 nan 0.000 0.553 86 G N -0.025 108.708 108.800 -0.111 0.000 2.388 86 G HA2 0.614 4.573 3.960 -0.003 0.000 0.330 86 G HA3 0.614 4.573 3.960 -0.003 0.000 0.330 86 G C -1.136 173.481 174.900 -0.471 0.000 1.142 86 G CA -0.602 44.251 45.100 -0.413 0.000 0.908 86 G HN 0.182 nan 8.290 nan 0.000 0.473 87 A N 2.316 124.878 122.820 -0.429 0.000 2.536 87 A HA 0.623 4.942 4.320 -0.003 0.000 0.329 87 A C -0.659 176.884 177.584 -0.068 0.000 1.321 87 A CA -0.633 51.350 52.037 -0.089 0.000 0.804 87 A CB 0.064 19.210 19.000 0.242 0.000 1.126 87 A HN 0.832 nan 8.150 nan 0.000 0.480 88 H N 2.370 121.497 119.070 0.095 0.000 2.697 88 H HA 0.234 4.788 4.556 -0.003 0.000 0.270 88 H C -0.257 175.171 175.328 0.166 0.000 1.188 88 H CA -0.876 55.237 56.048 0.109 0.000 1.322 88 H CB 0.835 30.654 29.762 0.095 0.000 1.405 88 H HN 0.559 nan 8.280 nan 0.000 0.502 89 N N 2.516 121.492 118.700 0.460 0.000 2.466 89 N HA -0.004 4.734 4.740 -0.003 0.000 0.251 89 N C -0.913 175.047 175.510 0.749 0.000 1.164 89 N CA 0.010 53.408 53.050 0.580 0.000 0.888 89 N CB 0.037 38.896 38.487 0.619 0.000 1.177 89 N HN 0.390 nan 8.380 nan 0.000 0.498 90 F N 2.328 122.444 119.950 0.277 0.000 2.426 90 F HA 0.530 5.055 4.527 -0.003 0.000 0.348 90 F C -0.233 175.555 175.800 -0.020 0.000 1.124 90 F CA -1.896 56.139 58.000 0.058 0.000 1.008 90 F CB 0.552 39.328 39.000 -0.374 0.000 1.139 90 F HN -0.031 nan 8.300 nan 0.000 0.452 91 I N 3.936 124.361 120.570 -0.241 0.000 2.828 91 I HA 0.694 4.862 4.170 -0.003 0.000 0.302 91 I C -1.659 174.181 176.117 -0.460 0.000 1.101 91 I CA -1.233 59.851 61.300 -0.361 0.000 1.031 91 I CB 2.429 40.405 38.000 -0.041 0.000 1.231 91 I HN 0.325 nan 8.210 nan 0.000 0.427 92 I N 4.630 124.971 120.570 -0.382 0.000 2.418 92 I HA 0.385 4.554 4.170 -0.003 0.000 0.287 92 I C -0.233 175.737 176.117 -0.244 0.000 1.008 92 I CA -0.696 60.426 61.300 -0.297 0.000 1.104 92 I CB 1.788 39.677 38.000 -0.185 0.000 1.264 92 I HN 0.303 nan 8.210 nan 0.000 0.438 93 V N 4.508 124.111 119.914 -0.518 0.000 2.432 93 V HA 0.472 4.591 4.120 -0.003 0.000 0.271 93 V C 0.334 176.240 176.094 -0.315 0.000 1.046 93 V CA -0.188 61.823 62.300 -0.483 0.000 0.945 93 V CB 1.201 32.498 31.823 -0.878 0.000 0.992 93 V HN 0.794 nan 8.190 nan 0.000 0.471 94 S N 3.664 119.306 115.700 -0.096 0.000 2.659 94 S HA 0.876 5.344 4.470 -0.003 0.000 0.312 94 S C 0.000 174.621 174.600 0.035 0.000 1.114 94 S CA 0.370 58.585 58.200 0.025 0.000 1.063 94 S CB 0.998 64.332 63.200 0.224 0.000 0.996 94 S HN 1.275 nan 8.310 nan 0.000 0.478 95 G N 3.994 112.824 108.800 0.049 0.000 2.441 95 G HA2 0.169 4.127 3.960 -0.003 0.000 0.225 95 G HA3 0.169 4.127 3.960 -0.003 0.000 0.225 95 G C -0.192 174.755 174.900 0.078 0.000 1.200 95 G CA -0.485 44.652 45.100 0.062 0.000 0.947 95 G HN 0.530 nan 8.290 nan 0.000 0.484 96 K N -0.410 120.043 120.400 0.088 0.000 2.063 96 K HA 0.059 4.377 4.320 -0.003 0.000 0.208 96 K C 0.567 177.243 176.600 0.126 0.000 1.048 96 K CA 1.582 57.927 56.287 0.097 0.000 0.928 96 K CB -0.208 32.347 32.500 0.091 0.000 0.713 96 K HN 0.280 nan 8.250 nan 0.000 0.442 97 T N 1.467 116.121 114.554 0.166 0.000 2.770 97 T HA 0.263 4.611 4.350 -0.003 0.000 0.283 97 T C -0.599 174.204 174.700 0.171 0.000 0.988 97 T CA -0.566 61.670 62.100 0.226 0.000 0.957 97 T CB 1.770 70.849 68.868 0.351 0.000 0.930 97 T HN -0.048 nan 8.240 nan 0.000 0.443 98 T N 4.548 119.186 114.554 0.140 0.000 2.841 98 T HA 0.810 5.158 4.350 -0.003 0.000 0.283 98 T C -0.914 173.824 174.700 0.063 0.000 1.000 98 T CA -0.681 61.423 62.100 0.006 0.000 0.977 98 T CB 0.619 69.502 68.868 0.025 0.000 0.979 98 T HN 0.593 nan 8.240 nan 0.000 0.446 99 F N -1.059 118.791 119.950 -0.167 0.000 2.725 99 F HA 0.724 5.249 4.527 -0.003 0.000 0.309 99 F C -0.482 175.249 175.800 -0.116 0.000 1.132 99 F CA -1.419 56.472 58.000 -0.182 0.000 0.957 99 F CB 0.643 39.365 39.000 -0.463 0.000 1.286 99 F HN 0.757 nan 8.300 nan 0.000 0.440 100 G N 1.764 110.651 108.800 0.145 0.000 2.400 100 G HA2 0.724 4.682 3.960 -0.003 0.000 0.333 100 G HA3 0.724 4.682 3.960 -0.003 0.000 0.333 100 G C -1.881 173.187 174.900 0.281 0.000 1.143 100 G CA -1.156 44.026 45.100 0.136 0.000 0.914 100 G HN 0.799 nan 8.290 nan 0.000 0.480 101 L N 0.995 122.361 121.223 0.238 0.000 2.410 101 L HA 0.508 4.846 4.340 -0.003 0.000 0.270 101 L C -1.382 175.676 176.870 0.314 0.000 0.983 101 L CA -0.842 54.105 54.840 0.178 0.000 0.822 101 L CB 2.505 44.562 42.059 -0.003 0.000 1.285 101 L HN 0.496 nan 8.230 nan 0.000 0.409 102 F N 3.378 123.383 119.950 0.093 0.000 2.427 102 F HA 0.549 5.075 4.527 -0.003 0.000 0.348 102 F C -1.139 174.769 175.800 0.181 0.000 1.125 102 F CA -1.125 56.990 58.000 0.192 0.000 0.989 102 F CB 0.968 40.055 39.000 0.145 0.000 1.165 102 F HN 0.136 nan 8.300 nan 0.000 0.442 103 F N 4.805 124.678 119.950 -0.128 0.000 2.335 103 F HA 0.207 4.733 4.527 -0.003 0.000 0.365 103 F C 0.316 175.838 175.800 -0.463 0.000 1.122 103 F CA -0.637 57.267 58.000 -0.160 0.000 1.151 103 F CB 0.420 39.434 39.000 0.023 0.000 1.282 103 F HN 0.368 nan 8.300 nan 0.000 0.513 104 D N 4.084 124.292 120.400 -0.320 0.000 2.422 104 D HA 0.096 4.734 4.640 -0.003 0.000 0.227 104 D C -1.440 175.023 176.300 0.272 0.000 1.190 104 D CA 0.248 54.178 54.000 -0.115 0.000 0.905 104 D CB -0.116 40.788 40.800 0.173 0.000 1.034 104 D HN 0.403 nan 8.370 nan 0.000 0.507 105 Y N 4.405 124.837 120.300 0.219 0.000 2.399 105 Y HA 0.344 4.893 4.550 -0.003 0.000 0.327 105 Y C -2.363 173.652 175.900 0.192 0.000 1.111 105 Y CA -1.825 56.370 58.100 0.159 0.000 1.047 105 Y CB 2.360 40.873 38.460 0.089 0.000 1.259 105 Y HN 0.144 nan 8.280 nan 0.000 0.434 106 P HA 0.176 nan 4.420 nan 0.000 0.262 106 P C -0.093 176.936 177.300 -0.452 0.000 1.304 106 P CA 0.561 63.398 63.100 -0.439 0.000 0.859 106 P CB 0.992 32.413 31.700 -0.466 0.000 1.310 107 S N -0.509 114.794 115.700 -0.661 0.000 2.874 107 S HA 0.386 4.855 4.470 -0.003 0.000 0.318 107 S C -0.491 174.150 174.600 0.069 0.000 1.109 107 S CA -0.805 57.192 58.200 -0.339 0.000 0.878 107 S CB 0.853 63.801 63.200 -0.421 0.000 1.307 107 S HN -0.199 nan 8.310 nan 0.000 0.592 108 K N 1.429 121.903 120.400 0.124 0.000 2.419 108 K HA 0.204 4.523 4.320 -0.003 0.000 0.282 108 K C -1.348 175.379 176.600 0.211 0.000 1.056 108 K CA 0.051 56.420 56.287 0.137 0.000 1.035 108 K CB -0.181 32.347 32.500 0.047 0.000 0.921 108 K HN 0.361 nan 8.250 nan 0.000 0.472 109 L N 4.259 125.585 121.223 0.171 0.000 2.376 109 L HA 0.350 4.688 4.340 -0.003 0.000 0.275 109 L C -1.079 175.760 176.870 -0.052 0.000 0.987 109 L CA -0.012 54.843 54.840 0.026 0.000 0.828 109 L CB 2.207 44.321 42.059 0.090 0.000 1.249 109 L HN 0.490 nan 8.230 nan 0.000 0.409 110 T N 5.531 119.961 114.554 -0.207 0.000 2.758 110 T HA 0.487 4.835 4.350 -0.003 0.000 0.285 110 T C -0.629 173.903 174.700 -0.279 0.000 0.981 110 T CA 0.153 62.174 62.100 -0.133 0.000 0.965 110 T CB 0.158 68.951 68.868 -0.125 0.000 0.927 110 T HN 0.245 nan 8.240 nan 0.000 0.448 111 F N 2.796 122.734 119.950 -0.020 0.000 2.313 111 F HA 0.265 4.790 4.527 -0.003 0.000 0.369 111 F C 0.720 176.557 175.800 0.062 0.000 1.109 111 F CA -1.074 56.944 58.000 0.031 0.000 1.132 111 F CB 0.758 39.819 39.000 0.102 0.000 1.291 111 F HN 0.415 nan 8.300 nan 0.000 0.496 112 D N 5.686 126.156 120.400 0.116 0.000 2.441 112 D HA 0.219 4.857 4.640 -0.003 0.000 0.221 112 D C -0.206 176.199 176.300 0.174 0.000 1.156 112 D CA -0.119 53.936 54.000 0.091 0.000 0.896 112 D CB 0.330 41.145 40.800 0.026 0.000 1.028 112 D HN 0.436 nan 8.370 nan 0.000 0.509 113 I N 2.981 123.703 120.570 0.254 0.000 2.317 113 I HA 0.291 4.459 4.170 -0.003 0.000 0.286 113 I C 1.455 177.702 176.117 0.217 0.000 1.119 113 I CA -0.616 60.843 61.300 0.265 0.000 1.228 113 I CB 0.748 38.950 38.000 0.338 0.000 1.476 113 I HN 0.575 nan 8.210 nan 0.000 0.514 114 G N 3.451 112.344 108.800 0.155 0.000 2.162 114 G HA2 -0.401 3.557 3.960 -0.003 0.000 0.260 114 G HA3 -0.401 3.557 3.960 -0.003 0.000 0.260 114 G C 0.650 175.618 174.900 0.113 0.000 0.976 114 G CA 0.774 45.939 45.100 0.110 0.000 0.655 114 G HN 0.636 nan 8.290 nan 0.000 0.533 115 Y N 1.279 121.592 120.300 0.021 0.000 2.133 115 Y HA -0.061 4.487 4.550 -0.003 0.000 0.287 115 Y C 2.874 178.766 175.900 -0.014 0.000 1.134 115 Y CA 2.954 61.049 58.100 -0.010 0.000 1.133 115 Y CB -0.269 38.120 38.460 -0.119 0.000 0.987 115 Y HN 0.224 nan 8.280 nan 0.000 0.502 116 T N 0.635 115.198 114.554 0.015 0.000 2.732 116 T HA 0.019 4.368 4.350 -0.003 0.000 0.261 116 T C 0.631 175.271 174.700 -0.101 0.000 1.040 116 T CA 0.963 63.018 62.100 -0.075 0.000 1.145 116 T CB -0.122 68.775 68.868 0.049 0.000 0.866 116 T HN 0.058 nan 8.240 nan 0.000 0.427 117 R N 0.125 120.597 120.500 -0.047 0.000 2.532 117 R HA 0.421 4.760 4.340 -0.003 0.000 0.297 117 R C 0.795 177.080 176.300 -0.025 0.000 0.984 117 R CA -0.295 55.778 56.100 -0.047 0.000 0.884 117 R CB 1.310 31.585 30.300 -0.041 0.000 1.182 117 R HN 0.184 nan 8.270 nan 0.000 0.442 118 M N 1.109 120.692 119.600 -0.028 0.000 2.195 118 M HA -0.204 4.275 4.480 -0.003 0.000 0.260 118 M C 1.068 177.369 176.300 0.002 0.000 1.066 118 M CA 1.864 57.159 55.300 -0.008 0.000 1.089 118 M CB -0.197 32.395 32.600 -0.014 0.000 1.377 118 M HN 0.529 nan 8.290 nan 0.000 0.411 119 D N -1.451 118.940 120.400 -0.015 0.000 2.339 119 D HA 0.003 4.641 4.640 -0.003 0.000 0.217 119 D C -0.136 176.145 176.300 -0.032 0.000 1.050 119 D CA 0.368 54.353 54.000 -0.024 0.000 0.856 119 D CB -0.185 40.590 40.800 -0.041 0.000 0.922 119 D HN 0.016 nan 8.370 nan 0.000 0.518 120 T N 1.081 115.627 114.554 -0.014 0.000 2.792 120 T HA 0.429 4.778 4.350 -0.003 0.000 0.280 120 T C -0.815 173.903 174.700 0.030 0.000 0.990 120 T CA -0.749 61.337 62.100 -0.024 0.000 0.960 120 T CB 1.672 70.515 68.868 -0.042 0.000 0.939 120 T HN 0.080 nan 8.240 nan 0.000 0.439 121 L N 3.759 125.018 121.223 0.060 0.000 2.272 121 L HA 0.670 5.008 4.340 -0.003 0.000 0.289 121 L C -0.350 176.522 176.870 0.004 0.000 1.032 121 L CA -0.140 54.773 54.840 0.122 0.000 0.810 121 L CB 0.722 42.949 42.059 0.280 0.000 1.205 121 L HN 0.479 nan 8.230 nan 0.000 0.422 122 K N 4.605 125.009 120.400 0.008 0.000 2.545 122 K HA 0.626 4.945 4.320 -0.003 0.000 0.252 122 K C -1.857 174.688 176.600 -0.092 0.000 0.948 122 K CA -0.666 55.567 56.287 -0.091 0.000 0.827 122 K CB 1.687 34.123 32.500 -0.107 0.000 1.128 122 K HN 0.529 nan 8.250 nan 0.000 0.429 123 V N 3.169 123.010 119.914 -0.121 0.000 2.417 123 V HA 0.478 4.596 4.120 -0.003 0.000 0.291 123 V C -0.458 175.438 176.094 -0.331 0.000 1.024 123 V CA -0.650 61.417 62.300 -0.388 0.000 0.861 123 V CB 1.232 32.630 31.823 -0.707 0.000 0.985 123 V HN 0.897 nan 8.190 nan 0.000 0.436 124 S N 3.564 119.053 115.700 -0.352 0.000 2.546 124 S HA 0.887 5.355 4.470 -0.003 0.000 0.274 124 S C -0.610 173.869 174.600 -0.201 0.000 1.121 124 S CA -0.688 57.377 58.200 -0.226 0.000 0.887 124 S CB 1.844 64.925 63.200 -0.199 0.000 1.094 124 S HN 1.285 nan 8.310 nan 0.000 0.474 125 C N 0.184 119.405 119.300 -0.132 0.000 3.291 125 C HA 0.672 5.130 4.460 -0.003 0.000 0.316 125 C C 1.264 176.217 174.990 -0.062 0.000 1.391 125 C CA -0.563 58.357 59.018 -0.163 0.000 1.394 125 C CB 0.817 28.229 27.740 -0.545 0.000 1.744 125 C HN 1.112 nan 8.230 nan 0.000 0.461 126 E N 0.862 121.069 120.200 0.011 0.000 2.072 126 E HA -0.064 4.285 4.350 -0.003 0.000 0.190 126 E C 0.105 176.740 176.600 0.058 0.000 0.982 126 E CA 0.967 57.390 56.400 0.039 0.000 0.803 126 E CB 0.076 29.810 29.700 0.057 0.000 0.755 126 E HN 0.692 nan 8.360 nan 0.000 0.453 127 N N -0.182 118.579 118.700 0.103 0.000 2.362 127 N HA 0.252 4.990 4.740 -0.003 0.000 0.298 127 N C -1.039 174.508 175.510 0.062 0.000 1.048 127 N CA -0.046 53.073 53.050 0.115 0.000 0.858 127 N CB 1.885 40.478 38.487 0.176 0.000 1.218 127 N HN 0.012 nan 8.380 nan 0.000 0.488 128 A N 1.546 124.410 122.820 0.075 0.000 3.117 128 A HA 0.117 4.436 4.320 -0.003 0.000 0.255 128 A C -0.401 177.217 177.584 0.057 0.000 1.583 128 A CA -0.126 51.932 52.037 0.036 0.000 1.234 128 A CB -0.436 18.653 19.000 0.150 0.000 1.076 128 A HN 0.464 nan 8.150 nan 0.000 0.653 129 D N 1.609 122.059 120.400 0.084 0.000 2.432 129 D HA 0.486 5.124 4.640 -0.003 0.000 0.265 129 D C -0.464 175.953 176.300 0.195 0.000 1.160 129 D CA 0.152 54.240 54.000 0.148 0.000 0.911 129 D CB 0.970 41.876 40.800 0.176 0.000 1.052 129 D HN 0.600 nan 8.370 nan 0.000 0.508 130 L N -1.789 119.497 121.223 0.106 0.000 2.671 130 L HA 0.642 4.981 4.340 -0.003 0.000 0.259 130 L C -1.707 175.213 176.870 0.084 0.000 1.021 130 L CA -0.986 53.926 54.840 0.119 0.000 0.871 130 L CB 2.727 44.790 42.059 0.007 0.000 1.472 130 L HN -0.292 nan 8.230 nan 0.000 0.410 131 D N 1.906 122.352 120.400 0.076 0.000 2.217 131 D HA 0.650 5.288 4.640 -0.003 0.000 0.243 131 D C -0.750 175.519 176.300 -0.051 0.000 1.054 131 D CA 0.137 54.128 54.000 -0.017 0.000 0.838 131 D CB 2.798 43.561 40.800 -0.061 0.000 1.162 131 D HN 0.487 nan 8.370 nan 0.000 0.472 132 I N 2.560 123.107 120.570 -0.039 0.000 2.382 132 I HA 0.190 4.359 4.170 -0.003 0.000 0.286 132 I C -0.672 175.435 176.117 -0.018 0.000 1.002 132 I CA -0.846 60.435 61.300 -0.031 0.000 1.135 132 I CB 0.891 38.928 38.000 0.062 0.000 1.288 132 I HN 0.151 nan 8.210 nan 0.000 0.448 133 Y N 5.495 125.882 120.300 0.146 0.000 2.365 133 Y HA 0.343 4.891 4.550 -0.003 0.000 0.340 133 Y C 0.236 176.248 175.900 0.186 0.000 1.016 133 Y CA -0.585 57.642 58.100 0.213 0.000 1.196 133 Y CB 1.060 39.709 38.460 0.314 0.000 1.167 133 Y HN 0.213 nan 8.280 nan 0.000 0.509 134 V N 6.344 126.438 119.914 0.300 0.000 2.383 134 V HA 0.314 4.433 4.120 -0.003 0.000 0.275 134 V C -0.154 176.091 176.094 0.252 0.000 1.036 134 V CA -0.671 61.766 62.300 0.228 0.000 0.889 134 V CB 0.814 32.698 31.823 0.101 0.000 0.985 134 V HN 0.515 nan 8.190 nan 0.000 0.459 135 I N 4.477 125.206 120.570 0.265 0.000 2.378 135 I HA 0.485 4.653 4.170 -0.003 0.000 0.291 135 I C -0.015 176.228 176.117 0.210 0.000 0.992 135 I CA -0.238 61.198 61.300 0.227 0.000 1.154 135 I CB 1.851 39.995 38.000 0.239 0.000 1.315 135 I HN 0.536 nan 8.210 nan 0.000 0.448 136 E N 2.926 123.225 120.200 0.165 0.000 2.222 136 E HA 0.891 5.240 4.350 -0.003 0.000 0.267 136 E C -0.238 176.418 176.600 0.094 0.000 0.963 136 E CA -0.494 55.997 56.400 0.151 0.000 0.837 136 E CB 1.954 31.736 29.700 0.137 0.000 1.183 136 E HN 0.781 nan 8.360 nan 0.000 0.403 137 G N 0.797 109.644 108.800 0.078 0.000 2.328 137 G HA2 0.025 3.984 3.960 -0.003 0.000 0.295 137 G HA3 0.025 3.984 3.960 -0.003 0.000 0.295 137 G C -0.165 174.751 174.900 0.027 0.000 1.413 137 G CA -0.616 44.504 45.100 0.032 0.000 0.817 137 G HN 0.470 nan 8.290 nan 0.000 0.546 138 E N -0.452 119.749 120.200 0.002 0.000 2.110 138 E HA -0.086 4.262 4.350 -0.003 0.000 0.193 138 E C 0.840 177.443 176.600 0.005 0.000 0.988 138 E CA 1.800 58.205 56.400 0.007 0.000 0.804 138 E CB 0.014 29.711 29.700 -0.005 0.000 0.745 138 E HN 0.538 nan 8.360 nan 0.000 0.458 139 N N -2.852 115.832 118.700 -0.027 0.000 3.039 139 N HA 0.277 5.015 4.740 -0.003 0.000 0.257 139 N C 0.029 175.471 175.510 -0.113 0.000 1.497 139 N CA -0.001 53.025 53.050 -0.041 0.000 0.861 139 N CB 0.554 39.022 38.487 -0.032 0.000 1.479 139 N HN -0.152 nan 8.380 nan 0.000 0.547 140 A N -0.823 121.898 122.820 -0.166 0.000 1.930 140 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 140 A C 1.607 178.848 177.584 -0.572 0.000 1.175 140 A CA 1.375 53.240 52.037 -0.286 0.000 0.627 140 A CB -1.193 17.685 19.000 -0.205 0.000 0.815 140 A HN 0.669 nan 8.150 nan 0.000 0.443 141 Y N 1.090 120.789 120.300 -1.002 0.000 2.200 141 Y HA -0.158 4.390 4.550 -0.003 0.000 0.290 141 Y C 1.986 177.632 175.900 -0.425 0.000 1.137 141 Y CA 1.497 58.966 58.100 -1.051 0.000 1.163 141 Y CB -0.631 37.329 38.460 -0.835 0.000 0.988 141 Y HN 0.435 nan 8.280 nan 0.000 0.518 142 D N 0.120 120.316 120.400 -0.339 0.000 2.104 142 D HA -0.204 4.434 4.640 -0.003 0.000 0.194 142 D C 2.222 178.427 176.300 -0.158 0.000 0.994 142 D CA 1.829 55.662 54.000 -0.278 0.000 0.830 142 D CB -0.397 40.302 40.800 -0.168 0.000 0.959 142 D HN 0.453 nan 8.370 nan 0.000 0.452 143 I N -0.305 120.212 120.570 -0.089 0.000 2.208 143 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 143 I C 2.564 178.762 176.117 0.135 0.000 1.097 143 I CA 0.553 61.875 61.300 0.037 0.000 1.363 143 I CB -0.111 37.926 38.000 0.061 0.000 1.051 143 I HN -0.046 nan 8.210 nan 0.000 0.413 144 V N 0.675 120.654 119.914 0.109 0.000 2.295 144 V HA -0.317 3.801 4.120 -0.003 0.000 0.246 144 V C 2.442 178.623 176.094 0.145 0.000 1.049 144 V CA 1.898 64.366 62.300 0.280 0.000 1.024 144 V CB -0.626 31.372 31.823 0.292 0.000 0.648 144 V HN 0.378 nan 8.190 nan 0.000 0.447 145 K N -0.446 119.939 120.400 -0.025 0.000 2.063 145 K HA -0.227 4.092 4.320 -0.003 0.000 0.208 145 K C 2.264 178.809 176.600 -0.092 0.000 1.048 145 K CA 1.659 57.882 56.287 -0.107 0.000 0.928 145 K CB -0.226 32.107 32.500 -0.278 0.000 0.713 145 K HN 0.579 nan 8.250 nan 0.000 0.442 146 Q N -0.289 119.474 119.800 -0.061 0.000 2.084 146 Q HA -0.190 4.148 4.340 -0.003 0.000 0.202 146 Q C 2.012 177.976 176.000 -0.060 0.000 0.978 146 Q CA 1.425 57.198 55.803 -0.050 0.000 0.844 146 Q CB -0.234 28.501 28.738 -0.006 0.000 0.898 146 Q HN 0.270 nan 8.270 nan 0.000 0.426 147 F N 1.671 121.492 119.950 -0.214 0.000 2.134 147 F HA -0.137 4.389 4.527 -0.003 0.000 0.299 147 F C 2.182 177.737 175.800 -0.408 0.000 1.097 147 F CA 1.213 58.965 58.000 -0.414 0.000 1.264 147 F CB 0.067 38.604 39.000 -0.773 0.000 1.001 147 F HN -0.116 nan 8.300 nan 0.000 0.479 148 R N 0.317 120.637 120.500 -0.301 0.000 2.120 148 R HA -0.152 4.186 4.340 -0.003 0.000 0.234 148 R C 2.399 178.491 176.300 -0.347 0.000 1.123 148 R CA 1.278 57.161 56.100 -0.362 0.000 0.975 148 R CB -0.870 29.325 30.300 -0.175 0.000 0.866 148 R HN 0.351 nan 8.270 nan 0.000 0.446 149 R N 0.934 121.274 120.500 -0.266 0.000 2.080 149 R HA -0.118 4.220 4.340 -0.003 0.000 0.236 149 R C 2.160 178.302 176.300 -0.263 0.000 1.137 149 R CA 2.046 58.014 56.100 -0.220 0.000 0.943 149 R CB -0.174 30.030 30.300 -0.160 0.000 0.846 149 R HN 0.192 nan 8.270 nan 0.000 0.431 150 V N -0.189 119.520 119.914 -0.340 0.000 3.041 150 V HA -0.047 4.072 4.120 -0.003 0.000 0.260 150 V C 1.970 177.809 176.094 -0.426 0.000 1.105 150 V CA 1.428 63.524 62.300 -0.340 0.000 1.125 150 V CB -0.725 30.905 31.823 -0.322 0.000 0.730 150 V HN 0.491 nan 8.190 nan 0.000 0.479 151 I N -0.994 119.220 120.570 -0.594 0.000 3.728 151 I HA 0.665 4.833 4.170 -0.003 0.000 0.307 151 I C 0.958 176.960 176.117 -0.192 0.000 1.276 151 I CA 0.529 61.514 61.300 -0.524 0.000 1.285 151 I CB -0.537 36.888 38.000 -0.959 0.000 1.038 151 I HN 0.462 nan 8.210 nan 0.000 0.445 152 G N 2.169 110.853 108.800 -0.192 0.000 2.692 152 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.686 152 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.686 152 G C -0.366 174.465 174.900 -0.115 0.000 1.243 152 G CA -0.379 44.634 45.100 -0.145 0.000 0.782 152 G HN 0.686 nan 8.290 nan 0.000 0.625 153 R N 0.674 121.087 120.500 -0.144 0.000 2.638 153 R HA 0.343 4.681 4.340 -0.003 0.000 0.268 153 R C 0.958 177.173 176.300 -0.141 0.000 1.006 153 R CA 0.532 56.548 56.100 -0.140 0.000 1.088 153 R CB 0.071 30.288 30.300 -0.139 0.000 0.950 153 R HN 0.628 nan 8.270 nan 0.000 0.419 154 S N 3.178 118.824 115.700 -0.090 0.000 2.572 154 S HA -0.053 4.415 4.470 -0.003 0.000 0.279 154 S C -0.609 173.977 174.600 -0.022 0.000 1.341 154 S CA -0.419 57.768 58.200 -0.023 0.000 1.043 154 S CB 0.320 63.506 63.200 -0.023 0.000 0.887 154 S HN 0.519 nan 8.310 nan 0.000 0.516 155 Y N 2.765 123.024 120.300 -0.068 0.000 2.904 155 Y HA 0.075 4.623 4.550 -0.003 0.000 0.336 155 Y C -0.364 175.600 175.900 0.106 0.000 1.263 155 Y CA 0.409 58.519 58.100 0.018 0.000 1.547 155 Y CB -0.001 38.515 38.460 0.093 0.000 1.272 155 Y HN 0.474 nan 8.280 nan 0.000 0.596 156 I N 9.452 129.620 120.570 -0.670 0.000 2.389 156 I HA 0.313 4.482 4.170 -0.003 0.000 0.288 156 I C -2.170 173.376 176.117 -0.952 0.000 0.999 156 I CA -2.247 58.738 61.300 -0.526 0.000 1.129 156 I CB 1.785 39.598 38.000 -0.312 0.000 1.288 156 I HN 0.560 nan 8.210 nan 0.000 0.444 157 P HA 0.328 nan 4.420 nan 0.000 0.278 157 P C -2.721 174.341 177.300 -0.398 0.000 1.258 157 P CA -1.967 60.694 63.100 -0.732 0.000 0.811 157 P CB 0.055 31.216 31.700 -0.898 0.000 1.063 158 P HA 0.069 nan 4.420 nan 0.000 0.272 158 P C 0.815 177.857 177.300 -0.430 0.000 1.223 158 P CA -0.101 62.742 63.100 -0.429 0.000 0.784 158 P CB 0.961 32.260 31.700 -0.668 0.000 0.923 159 K N 1.811 122.043 120.400 -0.280 0.000 2.147 159 K HA -0.153 4.165 4.320 -0.003 0.000 0.205 159 K C 1.865 178.351 176.600 -0.190 0.000 1.049 159 K CA 1.382 57.461 56.287 -0.348 0.000 0.936 159 K CB -0.542 31.537 32.500 -0.702 0.000 0.722 159 K HN 0.476 nan 8.250 nan 0.000 0.446 160 F N -0.176 119.707 119.950 -0.111 0.000 2.307 160 F HA -0.022 4.503 4.527 -0.003 0.000 0.301 160 F C 1.701 177.486 175.800 -0.024 0.000 1.076 160 F CA 0.748 58.703 58.000 -0.076 0.000 1.383 160 F CB -0.871 38.066 39.000 -0.104 0.000 1.055 160 F HN -0.087 nan 8.300 nan 0.000 0.526 161 A N -0.440 122.089 122.820 -0.484 0.000 2.209 161 A HA 0.078 4.397 4.320 -0.003 0.000 0.212 161 A C 1.518 179.050 177.584 -0.086 0.000 1.158 161 A CA 0.402 52.270 52.037 -0.281 0.000 0.742 161 A CB -1.546 17.116 19.000 -0.563 0.000 0.790 161 A HN 0.474 nan 8.150 nan 0.000 0.472 162 F N -0.079 119.810 119.950 -0.101 0.000 2.797 162 F HA 0.217 4.743 4.527 -0.003 0.000 0.302 162 F C 1.793 177.500 175.800 -0.154 0.000 1.130 162 F CA 0.006 57.963 58.000 -0.071 0.000 1.387 162 F CB 0.057 39.010 39.000 -0.079 0.000 1.107 162 F HN 0.271 nan 8.300 nan 0.000 0.577 163 G N -0.358 108.447 108.800 0.007 0.000 2.494 163 G HA2 0.178 4.136 3.960 -0.003 0.000 0.270 163 G HA3 0.178 4.136 3.960 -0.003 0.000 0.270 163 G C -1.161 173.806 174.900 0.112 0.000 1.423 163 G CA -0.386 44.661 45.100 -0.088 0.000 1.055 163 G HN 0.049 nan 8.290 nan 0.000 0.536 164 F N 0.010 120.077 119.950 0.196 0.000 2.399 164 F HA 0.670 5.195 4.527 -0.003 0.000 0.334 164 F C 0.353 176.237 175.800 0.139 0.000 1.097 164 F CA -0.614 57.498 58.000 0.187 0.000 1.076 164 F CB 1.627 40.804 39.000 0.295 0.000 1.162 164 F HN 0.550 nan 8.300 nan 0.000 0.495 165 G N 3.711 111.993 108.800 -0.863 0.000 2.524 165 G HA2 0.493 4.451 3.960 -0.003 0.000 0.310 165 G HA3 0.493 4.451 3.960 -0.003 0.000 0.310 165 G C -2.168 172.226 174.900 -0.843 0.000 1.279 165 G CA -0.659 44.113 45.100 -0.546 0.000 0.974 165 G HN 0.667 nan 8.290 nan 0.000 0.484 166 Q N 0.089 119.689 119.800 -0.333 0.000 2.330 166 Q HA 0.705 5.043 4.340 -0.003 0.000 0.269 166 Q C -0.349 175.800 176.000 0.248 0.000 1.022 166 Q CA -0.287 55.459 55.803 -0.096 0.000 0.796 166 Q CB 1.444 30.155 28.738 -0.046 0.000 1.271 166 Q HN 0.943 nan 8.270 nan 0.000 0.450 167 S N 3.240 119.073 115.700 0.222 0.000 2.570 167 S HA 0.921 5.390 4.470 -0.003 0.000 0.286 167 S C -1.058 173.695 174.600 0.254 0.000 1.099 167 S CA -0.823 57.562 58.200 0.309 0.000 0.913 167 S CB 1.451 nan 63.200 nan 0.000 1.085 167 S HN 0.555 nan 8.310 nan 0.000 0.480 168 R N 0.876 121.270 120.500 -0.177 0.000 2.566 168 R HA 0.262 4.600 4.340 -0.003 0.000 0.271 168 R C -2.020 174.228 176.300 -0.088 0.000 1.071 168 R CA -0.635 55.245 56.100 -0.368 0.000 0.915 168 R CB 0.934 30.709 30.300 -0.874 0.000 1.228 168 R HN 0.742 nan 8.270 nan 0.000 0.449 169 W N 5.506 126.781 121.300 -0.040 0.000 2.724 169 W HA 0.333 4.991 4.660 -0.003 0.000 0.347 169 W C 0.382 176.843 176.519 -0.096 0.000 1.338 169 W CA 0.734 58.103 57.345 0.040 0.000 1.450 169 W CB -0.008 29.508 29.460 0.094 0.000 1.534 169 W HN 0.900 nan 8.180 nan 0.000 0.508 170 G N 4.689 113.614 108.800 0.208 0.000 3.259 170 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.217 170 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.217 170 G C -0.569 174.403 174.900 0.119 0.000 0.993 170 G CA -0.632 44.509 45.100 0.068 0.000 0.836 170 G HN 0.178 nan 8.290 nan 0.000 0.514 171 Y N 2.262 122.605 120.300 0.073 0.000 2.544 171 Y HA 0.528 5.076 4.550 -0.003 0.000 0.330 171 Y C 1.606 177.511 175.900 0.009 0.000 1.136 171 Y CA 0.925 58.913 58.100 -0.185 0.000 1.417 171 Y CB 1.011 39.070 38.460 -0.669 0.000 1.229 171 Y HN 0.055 nan 8.280 nan 0.000 0.532 172 T N -0.501 114.177 114.554 0.207 0.000 3.313 172 T HA 0.055 4.404 4.350 -0.003 0.000 0.266 172 T C 0.534 175.439 174.700 0.341 0.000 0.987 172 T CA 0.584 62.877 62.100 0.322 0.000 1.086 172 T CB 0.182 69.153 68.868 0.172 0.000 1.159 172 T HN 0.624 nan 8.240 nan 0.000 0.450 173 T N 0.302 114.949 114.554 0.155 0.000 2.936 173 T HA 0.507 4.855 4.350 -0.003 0.000 0.282 173 T C 0.914 175.673 174.700 0.098 0.000 1.003 173 T CA -0.770 61.309 62.100 -0.034 0.000 1.005 173 T CB 1.901 70.716 68.868 -0.088 0.000 1.097 173 T HN -0.035 nan 8.240 nan 0.000 0.532 174 K N 0.249 120.493 120.400 -0.259 0.000 2.044 174 K HA -0.184 4.134 4.320 -0.003 0.000 0.210 174 K C 2.255 178.924 176.600 0.115 0.000 1.049 174 K CA 1.793 57.950 56.287 -0.217 0.000 0.927 174 K CB -0.211 31.958 32.500 -0.551 0.000 0.713 174 K HN 0.761 nan 8.250 nan 0.000 0.443 175 E N 0.841 121.056 120.200 0.024 0.000 2.086 175 E HA -0.249 4.100 4.350 -0.003 0.000 0.200 175 E C 1.610 178.241 176.600 0.051 0.000 1.012 175 E CA 1.740 58.166 56.400 0.043 0.000 0.812 175 E CB 0.042 29.742 29.700 0.000 0.000 0.743 175 E HN 0.253 nan 8.360 nan 0.000 0.453 176 D N -0.369 120.043 120.400 0.020 0.000 2.104 176 D HA -0.184 4.455 4.640 -0.003 0.000 0.194 176 D C 1.783 177.948 176.300 -0.225 0.000 0.994 176 D CA 1.135 55.074 54.000 -0.102 0.000 0.830 176 D CB -0.484 40.229 40.800 -0.144 0.000 0.959 176 D HN 0.214 nan 8.370 nan 0.000 0.452 177 F N 0.949 120.940 119.950 0.068 0.000 2.186 177 F HA 0.011 4.537 4.527 -0.003 0.000 0.299 177 F C 2.572 178.426 175.800 0.089 0.000 1.090 177 F CA 0.739 58.791 58.000 0.086 0.000 1.307 177 F CB -0.225 39.014 39.000 0.400 0.000 1.019 177 F HN -0.179 nan 8.300 nan 0.000 0.489 178 R N -0.036 120.658 120.500 0.323 0.000 2.096 178 R HA -0.104 4.234 4.340 -0.003 0.000 0.235 178 R C 2.397 178.728 176.300 0.052 0.000 1.127 178 R CA 1.116 57.324 56.100 0.181 0.000 0.968 178 R CB -0.668 29.741 30.300 0.181 0.000 0.861 178 R HN 0.276 nan 8.270 nan 0.000 0.440 179 A N 0.559 123.386 122.820 0.011 0.000 1.930 179 A HA -0.082 4.236 4.320 -0.003 0.000 0.217 179 A C 2.302 179.836 177.584 -0.083 0.000 1.175 179 A CA 1.126 53.128 52.037 -0.059 0.000 0.627 179 A CB -0.346 18.632 19.000 -0.037 0.000 0.815 179 A HN 0.097 nan 8.150 nan 0.000 0.443 180 V N 0.036 119.943 119.914 -0.012 0.000 2.261 180 V HA -0.256 3.862 4.120 -0.003 0.000 0.246 180 V C 3.072 179.276 176.094 0.184 0.000 1.047 180 V CA 1.926 64.315 62.300 0.148 0.000 1.015 180 V CB -1.447 30.355 31.823 -0.035 0.000 0.642 180 V HN 0.605 nan 8.190 nan 0.000 0.446 181 A N 0.061 122.932 122.820 0.085 0.000 1.873 181 A HA -0.311 4.007 4.320 -0.003 0.000 0.218 181 A C 2.302 179.898 177.584 0.020 0.000 1.193 181 A CA 2.470 54.540 52.037 0.055 0.000 0.629 181 A CB -0.555 18.451 19.000 0.010 0.000 0.826 181 A HN 0.572 nan 8.150 nan 0.000 0.447 182 K N -1.156 119.212 120.400 -0.053 0.000 2.026 182 K HA -0.092 4.226 4.320 -0.003 0.000 0.208 182 K C 2.179 178.649 176.600 -0.217 0.000 1.048 182 K CA 1.090 57.304 56.287 -0.123 0.000 0.929 182 K CB -0.529 31.890 32.500 -0.135 0.000 0.713 182 K HN 0.485 nan 8.250 nan 0.000 0.439 183 G N 0.255 108.806 108.800 -0.416 0.000 2.442 183 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.219 183 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.219 183 G C 1.163 175.826 174.900 -0.394 0.000 1.141 183 G CA 0.867 45.437 45.100 -0.883 0.000 0.763 183 G HN 0.223 nan 8.290 nan 0.000 0.554 184 Y N 0.158 120.418 120.300 -0.066 0.000 2.201 184 Y HA 0.153 4.701 4.550 -0.003 0.000 0.292 184 Y C 3.057 178.921 175.900 -0.060 0.000 1.119 184 Y CA 0.876 59.005 58.100 0.048 0.000 1.127 184 Y CB -0.029 38.514 38.460 0.140 0.000 1.019 184 Y HN -0.073 nan 8.280 nan 0.000 0.514 185 R N 0.682 121.208 120.500 0.043 0.000 2.066 185 R HA -0.116 4.222 4.340 -0.003 0.000 0.232 185 R C 1.837 177.970 176.300 -0.278 0.000 1.131 185 R CA 1.440 57.487 56.100 -0.088 0.000 0.955 185 R CB -0.609 29.645 30.300 -0.077 0.000 0.851 185 R HN 0.521 nan 8.270 nan 0.000 0.432 186 E N 0.447 120.505 120.200 -0.237 0.000 2.268 186 E HA -0.079 4.270 4.350 -0.003 0.000 0.195 186 E C 0.962 177.396 176.600 -0.276 0.000 0.995 186 E CA 0.506 56.739 56.400 -0.278 0.000 0.836 186 E CB -0.012 29.584 29.700 -0.173 0.000 0.763 186 E HN 0.305 nan 8.360 nan 0.000 0.491 187 N N 0.336 118.919 118.700 -0.194 0.000 2.270 187 N HA -0.024 4.715 4.740 -0.003 0.000 0.198 187 N C -0.458 175.070 175.510 0.030 0.000 1.117 187 N CA 0.208 53.221 53.050 -0.062 0.000 0.845 187 N CB 0.327 38.779 38.487 -0.057 0.000 0.980 187 N HN 0.220 nan 8.380 nan 0.000 0.486 188 H N -0.374 118.693 119.070 -0.004 0.000 2.820 188 H HA -0.150 4.405 4.556 -0.003 0.000 0.295 188 H C -0.150 175.175 175.328 -0.005 0.000 1.187 188 H CA 0.589 56.633 56.048 -0.006 0.000 1.144 188 H CB -1.899 27.855 29.762 -0.012 0.000 1.354 188 H HN 0.303 nan 8.280 nan 0.000 0.395 189 I N 1.933 122.551 120.570 0.079 0.000 2.342 189 I HA 0.180 4.348 4.170 -0.003 0.000 0.291 189 I C -1.843 174.330 176.117 0.092 0.000 1.010 189 I CA -1.675 59.681 61.300 0.094 0.000 1.308 189 I CB 1.241 39.313 38.000 0.121 0.000 1.400 189 I HN -0.188 nan 8.210 nan 0.000 0.488 190 P HA 0.329 nan 4.420 nan 0.000 0.269 190 P C -0.712 176.558 177.300 -0.050 0.000 1.209 190 P CA -0.016 62.880 63.100 -0.341 0.000 0.776 190 P CB 0.903 31.976 31.700 -1.045 0.000 0.876 191 I N 0.950 121.536 120.570 0.026 0.000 2.800 191 I HA 0.211 4.380 4.170 -0.003 0.000 0.294 191 I C -0.869 175.364 176.117 0.193 0.000 1.538 191 I CA -0.269 61.185 61.300 0.256 0.000 1.010 191 I CB 2.431 40.481 38.000 0.084 0.000 1.381 191 I HN 0.170 nan 8.210 nan 0.000 0.462 192 D N 4.478 124.997 120.400 0.199 0.000 2.448 192 D HA 0.388 5.026 4.640 -0.003 0.000 0.256 192 D C -0.732 175.539 176.300 -0.048 0.000 1.108 192 D CA 0.344 54.404 54.000 0.100 0.000 0.848 192 D CB 0.665 41.593 40.800 0.212 0.000 1.281 192 D HN 0.313 nan 8.370 nan 0.000 0.509 193 M N 1.019 120.572 119.600 -0.078 0.000 2.378 193 M HA 0.456 4.934 4.480 -0.003 0.000 0.289 193 M C -1.558 174.622 176.300 -0.200 0.000 1.136 193 M CA -0.437 54.743 55.300 -0.200 0.000 0.917 193 M CB 3.354 35.824 32.600 -0.216 0.000 1.669 193 M HN -0.251 nan 8.290 nan 0.000 0.461 194 I N 2.342 122.785 120.570 -0.211 0.000 2.436 194 I HA 0.391 4.560 4.170 -0.003 0.000 0.289 194 I C -1.324 174.749 176.117 -0.072 0.000 1.010 194 I CA -0.784 60.508 61.300 -0.013 0.000 1.098 194 I CB 1.532 39.607 38.000 0.125 0.000 1.266 194 I HN 0.542 nan 8.210 nan 0.000 0.434 195 Y N 5.796 126.149 120.300 0.088 0.000 2.304 195 Y HA 0.406 4.955 4.550 -0.003 0.000 0.328 195 Y C 0.347 176.494 175.900 0.411 0.000 1.123 195 Y CA -0.336 57.801 58.100 0.061 0.000 1.218 195 Y CB 1.024 39.282 38.460 -0.337 0.000 1.207 195 Y HN 0.343 nan 8.280 nan 0.000 0.495 196 M N 3.619 123.528 119.600 0.515 0.000 2.088 196 M HA 0.205 4.683 4.480 -0.003 0.000 0.346 196 M C -0.690 176.008 176.300 0.662 0.000 1.111 196 M CA -0.488 55.154 55.300 0.569 0.000 1.017 196 M CB 0.847 33.444 32.600 -0.006 0.000 1.568 196 M HN 0.634 nan 8.290 nan 0.000 0.445 197 D N 2.254 123.070 120.400 0.693 0.000 2.506 197 D HA 0.290 4.928 4.640 -0.003 0.000 0.272 197 D C 1.352 177.911 176.300 0.433 0.000 1.214 197 D CA -0.428 53.888 54.000 0.527 0.000 1.067 197 D CB 1.000 42.097 40.800 0.494 0.000 1.117 197 D HN 0.696 nan 8.370 nan 0.000 0.578 198 I N -1.633 119.017 120.570 0.133 0.000 2.530 198 I HA -0.173 3.995 4.170 -0.003 0.000 0.257 198 I C 0.680 176.901 176.117 0.174 0.000 1.179 198 I CA 1.159 62.502 61.300 0.072 0.000 1.440 198 I CB -0.246 37.650 38.000 -0.173 0.000 1.087 198 I HN 0.070 nan 8.210 nan 0.000 0.440 199 D N 1.208 121.782 120.400 0.289 0.000 2.371 199 D HA -0.147 4.492 4.640 -0.003 0.000 0.221 199 D C 1.914 178.321 176.300 0.179 0.000 0.986 199 D CA 1.132 55.255 54.000 0.206 0.000 0.899 199 D CB -0.164 40.803 40.800 0.279 0.000 0.902 199 D HN 0.755 nan 8.370 nan 0.000 0.530 200 Y N -0.048 120.380 120.300 0.213 0.000 2.516 200 Y HA 0.138 4.686 4.550 -0.003 0.000 0.291 200 Y C 1.072 176.988 175.900 0.026 0.000 1.131 200 Y CA -0.192 58.028 58.100 0.199 0.000 1.281 200 Y CB -0.349 38.164 38.460 0.088 0.000 1.013 200 Y HN -0.220 nan 8.280 nan 0.000 0.554 201 M N 1.204 120.332 119.600 -0.788 0.000 2.197 201 M HA 0.128 4.607 4.480 -0.003 0.000 0.305 201 M C -0.185 175.884 176.300 -0.386 0.000 1.162 201 M CA -0.592 54.285 55.300 -0.706 0.000 1.099 201 M CB 0.599 32.788 32.600 -0.686 0.000 1.430 201 M HN 0.036 nan 8.290 nan 0.000 0.481 202 Q N 1.636 121.249 119.800 -0.312 0.000 2.323 202 Q HA 0.060 4.398 4.340 -0.003 0.000 0.257 202 Q C -1.067 174.725 176.000 -0.346 0.000 1.022 202 Q CA 0.373 56.015 55.803 -0.268 0.000 0.919 202 Q CB 0.004 28.625 28.738 -0.196 0.000 1.220 202 Q HN 0.519 nan 8.270 nan 0.000 0.427 203 D N 5.105 125.252 120.400 -0.422 0.000 2.686 203 D HA -0.262 4.376 4.640 -0.003 0.000 0.235 203 D C -0.704 175.369 176.300 -0.378 0.000 1.160 203 D CA 1.103 54.821 54.000 -0.469 0.000 0.645 203 D CB -1.043 39.609 40.800 -0.246 0.000 1.039 203 D HN 0.764 nan 8.370 nan 0.000 0.423 204 F N -2.748 117.108 119.950 -0.155 0.000 3.034 204 F HA -0.310 4.215 4.527 -0.003 0.000 0.286 204 F C 1.011 176.695 175.800 -0.194 0.000 0.804 204 F CA 0.817 58.729 58.000 -0.147 0.000 1.161 204 F CB -2.053 36.942 39.000 -0.008 0.000 1.317 204 F HN 0.120 nan 8.300 nan 0.000 0.453 205 K N 1.376 121.650 120.400 -0.210 0.000 2.285 205 K HA 0.210 4.528 4.320 -0.003 0.000 0.286 205 K C 0.158 176.633 176.600 -0.208 0.000 1.072 205 K CA -0.772 55.334 56.287 -0.303 0.000 0.913 205 K CB 0.486 32.523 32.500 -0.771 0.000 1.067 205 K HN -0.047 nan 8.250 nan 0.000 0.479 206 D N 2.359 122.708 120.400 -0.085 0.000 2.583 206 D HA -0.108 4.531 4.640 -0.003 0.000 0.232 206 D C 0.169 176.334 176.300 -0.225 0.000 1.128 206 D CA 0.817 54.623 54.000 -0.322 0.000 0.859 206 D CB -0.001 40.581 40.800 -0.362 0.000 1.169 206 D HN 0.437 nan 8.370 nan 0.000 0.481 207 F N -1.331 118.535 119.950 -0.140 0.000 2.965 207 F HA -0.253 4.272 4.527 -0.003 0.000 0.287 207 F C 0.901 176.370 175.800 -0.552 0.000 0.790 207 F CA 0.735 58.581 58.000 -0.257 0.000 1.279 207 F CB -2.556 36.212 39.000 -0.387 0.000 1.409 207 F HN 0.317 nan 8.300 nan 0.000 0.446 208 T N -3.022 111.421 114.554 -0.185 0.000 2.916 208 T HA 0.906 5.255 4.350 -0.003 0.000 0.292 208 T C -0.473 174.228 174.700 0.002 0.000 1.064 208 T CA -0.877 61.111 62.100 -0.187 0.000 1.011 208 T CB 2.731 71.472 68.868 -0.211 0.000 1.152 208 T HN 0.070 nan 8.240 nan 0.000 0.510 209 V N 2.175 122.135 119.914 0.078 0.000 2.735 209 V HA 0.477 4.596 4.120 -0.003 0.000 0.310 209 V C -0.025 176.071 176.094 0.004 0.000 1.061 209 V CA -1.211 61.069 62.300 -0.033 0.000 0.913 209 V CB 1.946 33.635 31.823 -0.224 0.000 1.005 209 V HN 1.055 nan 8.190 nan 0.000 0.428 210 N N 2.792 121.522 118.700 0.049 0.000 2.434 210 N HA 0.005 4.743 4.740 -0.003 0.000 0.268 210 N C 1.083 176.663 175.510 0.116 0.000 1.256 210 N CA 0.263 53.350 53.050 0.062 0.000 0.914 210 N CB 1.140 39.671 38.487 0.073 0.000 1.088 210 N HN 0.833 nan 8.380 nan 0.000 0.478 211 E N 3.555 123.786 120.200 0.052 0.000 2.150 211 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 211 E C 1.398 178.017 176.600 0.031 0.000 0.985 211 E CA 0.806 57.243 56.400 0.062 0.000 0.814 211 E CB 0.134 29.860 29.700 0.043 0.000 0.752 211 E HN 0.594 nan 8.360 nan 0.000 0.466 212 K N 0.746 121.140 120.400 -0.010 0.000 2.062 212 K HA -0.069 4.250 4.320 -0.003 0.000 0.205 212 K C 1.627 178.166 176.600 -0.103 0.000 1.051 212 K CA 1.173 57.434 56.287 -0.044 0.000 0.941 212 K CB 0.141 32.609 32.500 -0.052 0.000 0.719 212 K HN 0.016 nan 8.250 nan 0.000 0.440 213 N N -0.275 118.332 118.700 -0.155 0.000 2.333 213 N HA -0.037 4.701 4.740 -0.003 0.000 0.178 213 N C -0.280 174.819 175.510 -0.686 0.000 1.018 213 N CA 0.814 53.602 53.050 -0.436 0.000 0.882 213 N CB 0.310 38.483 38.487 -0.523 0.000 0.984 213 N HN 0.053 nan 8.380 nan 0.000 0.434 214 F N 0.667 120.615 119.950 -0.003 0.000 2.622 214 F HA 0.364 4.889 4.527 -0.003 0.000 0.338 214 F C -1.707 174.142 175.800 0.082 0.000 1.334 214 F CA -1.716 56.310 58.000 0.044 0.000 1.179 214 F CB 1.765 40.842 39.000 0.129 0.000 1.471 214 F HN -0.117 nan 8.300 nan 0.000 0.576 215 P HA -0.075 nan 4.420 nan 0.000 0.229 215 P C 0.197 177.594 177.300 0.162 0.000 1.160 215 P CA 1.140 64.321 63.100 0.134 0.000 0.777 215 P CB 0.547 32.287 31.700 0.067 0.000 0.814 216 D N -1.130 119.392 120.400 0.204 0.000 2.656 216 D HA 0.072 4.710 4.640 -0.003 0.000 0.303 216 D C 0.473 176.929 176.300 0.259 0.000 1.199 216 D CA -0.907 53.205 54.000 0.187 0.000 0.797 216 D CB -0.430 40.444 40.800 0.123 0.000 1.170 216 D HN -0.275 nan 8.370 nan 0.000 0.509 217 F N 2.337 122.367 119.950 0.134 0.000 2.120 217 F HA -0.019 4.506 4.527 -0.003 0.000 0.300 217 F C -1.027 174.806 175.800 0.055 0.000 1.095 217 F CA 1.099 59.164 58.000 0.109 0.000 1.249 217 F CB -0.858 38.149 39.000 0.011 0.000 0.995 217 F HN 0.255 nan 8.300 nan 0.000 0.480 218 P HA -0.187 nan 4.420 nan 0.000 0.217 218 P C 1.696 178.911 177.300 -0.142 0.000 1.150 218 P CA 1.581 64.589 63.100 -0.153 0.000 0.832 218 P CB -0.188 31.476 31.700 -0.061 0.000 0.787 219 E N -0.815 119.365 120.200 -0.033 0.000 2.085 219 E HA -0.210 4.138 4.350 -0.003 0.000 0.194 219 E C 1.781 178.370 176.600 -0.018 0.000 0.994 219 E CA 1.272 57.666 56.400 -0.010 0.000 0.801 219 E CB -0.752 28.983 29.700 0.059 0.000 0.743 219 E HN 0.172 nan 8.360 nan 0.000 0.453 220 F N 0.596 120.458 119.950 -0.147 0.000 2.206 220 F HA -0.121 4.405 4.527 -0.003 0.000 0.298 220 F C 2.258 177.871 175.800 -0.312 0.000 1.090 220 F CA 0.807 58.718 58.000 -0.148 0.000 1.323 220 F CB -0.226 38.783 39.000 0.016 0.000 1.028 220 F HN -0.158 nan 8.300 nan 0.000 0.492 221 V N 0.665 120.262 119.914 -0.528 0.000 2.332 221 V HA -0.330 3.788 4.120 -0.003 0.000 0.248 221 V C 2.501 178.311 176.094 -0.474 0.000 1.055 221 V CA 2.311 64.225 62.300 -0.642 0.000 1.038 221 V CB -0.745 30.651 31.823 -0.712 0.000 0.651 221 V HN 0.288 nan 8.190 nan 0.000 0.450 222 K N 0.097 120.288 120.400 -0.349 0.000 2.057 222 K HA -0.238 4.081 4.320 -0.003 0.000 0.206 222 K C 2.248 178.687 176.600 -0.268 0.000 1.050 222 K CA 1.738 57.866 56.287 -0.265 0.000 0.935 222 K CB -0.157 32.235 32.500 -0.182 0.000 0.715 222 K HN 0.593 nan 8.250 nan 0.000 0.439 223 E N 0.135 120.165 120.200 -0.283 0.000 2.086 223 E HA -0.265 4.084 4.350 -0.003 0.000 0.200 223 E C 1.916 178.308 176.600 -0.347 0.000 1.012 223 E CA 1.778 58.009 56.400 -0.282 0.000 0.812 223 E CB 0.016 29.543 29.700 -0.290 0.000 0.743 223 E HN 0.251 nan 8.360 nan 0.000 0.453 224 M N 0.397 119.694 119.600 -0.506 0.000 2.156 224 M HA -0.088 4.390 4.480 -0.003 0.000 0.264 224 M C 2.383 178.488 176.300 -0.325 0.000 1.067 224 M CA 1.365 56.403 55.300 -0.438 0.000 1.131 224 M CB -0.779 31.489 32.600 -0.554 0.000 1.368 224 M HN 0.088 nan 8.290 nan 0.000 0.416 225 K N 0.454 120.653 120.400 -0.335 0.000 2.097 225 K HA -0.180 4.138 4.320 -0.003 0.000 0.206 225 K C 1.157 177.624 176.600 -0.222 0.000 1.049 225 K CA 1.346 57.458 56.287 -0.292 0.000 0.933 225 K CB 0.028 32.348 32.500 -0.300 0.000 0.717 225 K HN 0.169 nan 8.250 nan 0.000 0.442 226 D N 0.852 121.133 120.400 -0.198 0.000 2.354 226 D HA -0.130 4.509 4.640 -0.003 0.000 0.216 226 D C 0.816 177.039 176.300 -0.129 0.000 0.970 226 D CA 1.066 54.977 54.000 -0.147 0.000 0.905 226 D CB 0.148 40.870 40.800 -0.130 0.000 0.903 226 D HN 0.406 nan 8.370 nan 0.000 0.508 227 Q N 0.057 119.769 119.800 -0.147 0.000 2.188 227 Q HA 0.063 4.402 4.340 -0.003 0.000 0.212 227 Q C -0.428 175.503 176.000 -0.115 0.000 0.846 227 Q CA -0.176 55.556 55.803 -0.118 0.000 0.989 227 Q CB 0.889 29.555 28.738 -0.120 0.000 1.114 227 Q HN -0.008 nan 8.270 nan 0.000 0.488 228 E N 0.197 120.315 120.200 -0.137 0.000 2.360 228 E HA -0.214 4.134 4.350 -0.003 0.000 0.238 228 E C -0.961 175.548 176.600 -0.153 0.000 1.186 228 E CA 0.814 57.131 56.400 -0.138 0.000 0.719 228 E CB -1.747 27.907 29.700 -0.077 0.000 1.236 228 E HN 0.424 nan 8.360 nan 0.000 0.386 229 L N 0.625 121.727 121.223 -0.203 0.000 2.316 229 L HA 0.414 4.752 4.340 -0.003 0.000 0.280 229 L C 0.662 177.338 176.870 -0.323 0.000 1.006 229 L CA -0.413 54.293 54.840 -0.223 0.000 0.836 229 L CB 1.431 43.380 42.059 -0.184 0.000 1.221 229 L HN -0.177 nan 8.230 nan 0.000 0.418 230 R N 3.920 124.191 120.500 -0.382 0.000 2.229 230 R HA 0.515 4.853 4.340 -0.003 0.000 0.332 230 R C -0.814 175.230 176.300 -0.427 0.000 0.989 230 R CA -0.657 55.148 56.100 -0.493 0.000 0.842 230 R CB 1.228 31.052 30.300 -0.793 0.000 1.119 230 R HN 0.513 nan 8.270 nan 0.000 0.456 231 L N 4.712 125.687 121.223 -0.413 0.000 2.410 231 L HA 0.214 4.552 4.340 -0.003 0.000 0.273 231 L C 0.061 176.702 176.870 -0.382 0.000 1.152 231 L CA -0.075 54.541 54.840 -0.373 0.000 0.855 231 L CB 0.556 42.384 42.059 -0.386 0.000 1.129 231 L HN 0.444 nan 8.230 nan 0.000 0.463 232 I N 4.897 125.235 120.570 -0.385 0.000 2.460 232 I HA 0.334 4.503 4.170 -0.003 0.000 0.277 232 I C -2.356 173.757 176.117 -0.006 0.000 1.057 232 I CA -2.254 58.833 61.300 -0.355 0.000 1.179 232 I CB 0.755 38.337 38.000 -0.698 0.000 1.329 232 I HN 0.248 nan 8.210 nan 0.000 0.478 233 P HA 0.365 nan 4.420 nan 0.000 0.281 233 P C 0.095 177.533 177.300 0.230 0.000 1.249 233 P CA -0.499 62.590 63.100 -0.019 0.000 0.810 233 P CB 1.649 33.063 31.700 -0.477 0.000 1.008 234 I N 2.476 123.066 120.570 0.034 0.000 2.581 234 I HA 0.294 4.462 4.170 -0.003 0.000 0.288 234 I C -0.629 175.441 176.117 -0.078 0.000 1.047 234 I CA -0.360 60.637 61.300 -0.506 0.000 1.374 234 I CB 0.313 37.695 38.000 -1.030 0.000 1.423 234 I HN 0.097 nan 8.210 nan 0.000 0.549 235 I N 5.852 126.337 120.570 -0.142 0.000 2.533 235 I HA 0.356 4.524 4.170 -0.003 0.000 0.290 235 I C -0.833 175.255 176.117 -0.049 0.000 1.056 235 I CA -0.575 60.641 61.300 -0.139 0.000 1.057 235 I CB 1.732 39.593 38.000 -0.231 0.000 1.240 235 I HN 0.490 nan 8.210 nan 0.000 0.423 236 D N 3.619 124.009 120.400 -0.016 0.000 2.326 236 D HA 0.453 5.091 4.640 -0.003 0.000 0.251 236 D C 0.835 177.246 176.300 0.185 0.000 1.023 236 D CA -0.440 53.614 54.000 0.089 0.000 0.966 236 D CB 2.075 42.939 40.800 0.107 0.000 1.156 236 D HN 0.570 nan 8.370 nan 0.000 0.494 237 A N 0.991 123.936 122.820 0.209 0.000 1.969 237 A HA 0.119 4.437 4.320 -0.003 0.000 0.218 237 A C 1.304 179.120 177.584 0.386 0.000 1.169 237 A CA 1.144 53.352 52.037 0.284 0.000 0.635 237 A CB -0.589 18.600 19.000 0.314 0.000 0.810 237 A HN 0.500 nan 8.150 nan 0.000 0.445 238 G N 0.035 109.011 108.800 0.293 0.000 2.360 238 G HA2 0.451 4.409 3.960 -0.003 0.000 0.279 238 G HA3 0.451 4.409 3.960 -0.003 0.000 0.279 238 G C -0.455 174.500 174.900 0.091 0.000 1.189 238 G CA -0.206 44.956 45.100 0.102 0.000 0.941 238 G HN 0.141 nan 8.290 nan 0.000 0.445 239 V N 3.875 123.861 119.914 0.120 0.000 2.406 239 V HA 0.174 4.292 4.120 -0.003 0.000 0.272 239 V C 0.842 176.995 176.094 0.098 0.000 1.043 239 V CA -0.796 61.655 62.300 0.252 0.000 0.915 239 V CB 1.173 33.298 31.823 0.504 0.000 0.988 239 V HN 0.806 nan 8.190 nan 0.000 0.466 240 K N 4.240 124.760 120.400 0.201 0.000 2.451 240 K HA 0.158 4.476 4.320 -0.003 0.000 0.280 240 K C -0.456 176.105 176.600 -0.065 0.000 1.020 240 K CA -0.350 55.940 56.287 0.006 0.000 1.008 240 K CB 0.732 33.203 32.500 -0.048 0.000 0.917 240 K HN 0.488 nan 8.250 nan 0.000 0.478 241 V N 5.352 125.036 119.914 -0.382 0.000 2.403 241 V HA 0.068 4.187 4.120 -0.003 0.000 0.265 241 V C 0.064 175.765 176.094 -0.654 0.000 1.034 241 V CA 0.408 62.257 62.300 -0.752 0.000 1.036 241 V CB -0.017 31.416 31.823 -0.649 0.000 1.032 241 V HN 0.868 nan 8.190 nan 0.000 0.478 242 E N 4.578 124.272 120.200 -0.843 0.000 2.343 242 E HA 0.268 4.616 4.350 -0.003 0.000 0.286 242 E C -0.696 175.802 176.600 -0.170 0.000 0.915 242 E CA -0.825 55.374 56.400 -0.335 0.000 0.784 242 E CB 1.363 30.997 29.700 -0.111 0.000 1.251 242 E HN 0.576 nan 8.360 nan 0.000 0.407 243 K N 2.517 122.886 120.400 -0.052 0.000 2.451 243 K HA 0.191 4.509 4.320 -0.003 0.000 0.280 243 K C 0.765 177.458 176.600 0.155 0.000 1.020 243 K CA 1.674 58.035 56.287 0.124 0.000 1.008 243 K CB 0.270 32.817 32.500 0.079 0.000 0.917 243 K HN 0.810 nan 8.250 nan 0.000 0.478 244 G N 3.275 112.203 108.800 0.214 0.000 2.258 244 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.233 244 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.233 244 G C -0.409 174.634 174.900 0.237 0.000 1.006 244 G CA 0.289 45.494 45.100 0.176 0.000 0.620 244 G HN 0.703 nan 8.290 nan 0.000 0.511 245 Y N 3.353 123.738 120.300 0.142 0.000 2.587 245 Y HA 0.521 5.069 4.550 -0.003 0.000 0.344 245 Y C 1.408 177.439 175.900 0.219 0.000 1.061 245 Y CA 0.138 58.323 58.100 0.141 0.000 1.370 245 Y CB 0.209 38.735 38.460 0.111 0.000 1.163 245 Y HN 0.432 nan 8.280 nan 0.000 0.527 246 E N 3.132 123.388 120.200 0.094 0.000 2.153 246 E HA -0.157 4.191 4.350 -0.003 0.000 0.194 246 E C 1.860 178.420 176.600 -0.066 0.000 0.988 246 E CA 1.525 57.934 56.400 0.016 0.000 0.811 246 E CB 0.117 29.844 29.700 0.044 0.000 0.746 246 E HN 0.667 nan 8.360 nan 0.000 0.466 247 V N 0.726 120.427 119.914 -0.355 0.000 2.343 247 V HA -0.280 3.838 4.120 -0.003 0.000 0.247 247 V C 2.062 178.236 176.094 0.134 0.000 1.051 247 V CA 1.985 64.194 62.300 -0.151 0.000 1.036 247 V CB -0.625 31.028 31.823 -0.283 0.000 0.654 247 V HN 0.339 nan 8.190 nan 0.000 0.451 248 Y N 1.256 121.363 120.300 -0.320 0.000 2.133 248 Y HA -0.170 4.378 4.550 -0.003 0.000 0.287 248 Y C 2.639 178.675 175.900 0.227 0.000 1.134 248 Y CA 1.884 60.094 58.100 0.183 0.000 1.133 248 Y CB -0.226 38.319 38.460 0.143 0.000 0.987 248 Y HN 0.215 nan 8.280 nan 0.000 0.502 249 E N 0.778 120.978 120.200 -0.001 0.000 2.070 249 E HA -0.256 4.092 4.350 -0.003 0.000 0.197 249 E C 1.991 178.478 176.600 -0.187 0.000 1.004 249 E CA 1.998 58.319 56.400 -0.132 0.000 0.805 249 E CB -0.380 29.336 29.700 0.026 0.000 0.744 249 E HN 0.718 nan 8.360 nan 0.000 0.451 250 E N 0.019 120.168 120.200 -0.084 0.000 2.110 250 E HA -0.125 4.224 4.350 -0.003 0.000 0.193 250 E C 2.174 178.436 176.600 -0.564 0.000 0.988 250 E CA 0.975 57.266 56.400 -0.181 0.000 0.804 250 E CB -0.274 29.507 29.700 0.134 0.000 0.745 250 E HN 0.325 nan 8.360 nan 0.000 0.458 251 G N 0.736 109.170 108.800 -0.610 0.000 2.408 251 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.217 251 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.217 251 G C 1.715 176.039 174.900 -0.961 0.000 1.150 251 G CA 0.547 44.813 45.100 -1.390 0.000 0.776 251 G HN 0.100 nan 8.290 nan 0.000 0.542 252 V N 0.946 120.592 119.914 -0.447 0.000 2.244 252 V HA -0.122 3.996 4.120 -0.003 0.000 0.244 252 V C 2.643 178.527 176.094 -0.351 0.000 1.042 252 V CA 2.289 64.417 62.300 -0.287 0.000 1.006 252 V CB -0.449 31.174 31.823 -0.334 0.000 0.641 252 V HN 0.477 nan 8.190 nan 0.000 0.446 253 K N 0.327 120.509 120.400 -0.363 0.000 2.103 253 K HA -0.178 4.140 4.320 -0.003 0.000 0.207 253 K C 1.537 177.883 176.600 -0.424 0.000 1.048 253 K CA 1.892 57.988 56.287 -0.319 0.000 0.930 253 K CB -0.147 32.198 32.500 -0.257 0.000 0.716 253 K HN 0.458 nan 8.250 nan 0.000 0.444 254 N N 1.010 119.305 118.700 -0.674 0.000 2.230 254 N HA 0.009 4.747 4.740 -0.003 0.000 0.202 254 N C -0.701 174.228 175.510 -0.968 0.000 1.119 254 N CA 0.138 52.622 53.050 -0.943 0.000 0.851 254 N CB 0.419 37.967 38.487 -1.565 0.000 0.990 254 N HN 0.209 nan 8.380 nan 0.000 0.497 255 N N 0.693 119.007 118.700 -0.644 0.000 2.740 255 N HA -0.208 4.531 4.740 -0.003 0.000 0.248 255 N C -0.463 174.842 175.510 -0.341 0.000 1.062 255 N CA 0.527 53.339 53.050 -0.398 0.000 0.704 255 N CB -1.467 36.869 38.487 -0.252 0.000 0.968 255 N HN 0.385 nan 8.380 nan 0.000 0.547 256 Y N -1.271 118.711 120.300 -0.530 0.000 2.466 256 Y HA 0.286 4.834 4.550 -0.003 0.000 0.272 256 Y C 0.844 176.559 175.900 -0.308 0.000 1.169 256 Y CA -0.225 57.563 58.100 -0.521 0.000 1.285 256 Y CB 0.221 38.096 38.460 -0.974 0.000 1.078 256 Y HN 0.048 nan 8.280 nan 0.000 0.523 257 F N -1.115 118.862 119.950 0.044 0.000 2.377 257 F HA 0.332 4.857 4.527 -0.003 0.000 0.328 257 F C 0.727 176.583 175.800 0.093 0.000 1.094 257 F CA -1.934 56.115 58.000 0.081 0.000 1.093 257 F CB 0.246 39.221 39.000 -0.041 0.000 1.214 257 F HN -0.292 nan 8.300 nan 0.000 0.518 258 C N 2.621 122.154 119.300 0.389 0.000 2.634 258 C HA 0.239 4.697 4.460 -0.003 0.000 0.418 258 C C 0.460 175.602 174.990 0.253 0.000 1.373 258 C CA -0.574 58.614 59.018 0.284 0.000 1.756 258 C CB -1.134 26.777 27.740 0.286 0.000 2.589 258 C HN 0.618 nan 8.230 nan 0.000 0.602 259 K N 2.310 122.863 120.400 0.255 0.000 2.267 259 K HA 0.484 4.802 4.320 -0.003 0.000 0.246 259 K C -0.031 176.761 176.600 0.320 0.000 0.954 259 K CA -0.629 55.794 56.287 0.228 0.000 0.824 259 K CB 1.325 33.901 32.500 0.127 0.000 1.167 259 K HN 0.596 nan 8.250 nan 0.000 0.431 260 R N 1.077 121.750 120.500 0.289 0.000 2.774 260 R HA -0.049 4.289 4.340 -0.003 0.000 0.269 260 R C 1.165 177.560 176.300 0.158 0.000 1.068 260 R CA 0.026 56.303 56.100 0.295 0.000 1.180 260 R CB 0.261 30.711 30.300 0.250 0.000 1.077 260 R HN 0.792 nan 8.270 nan 0.000 0.513 261 E N 1.136 121.406 120.200 0.117 0.000 2.114 261 E HA -0.257 4.091 4.350 -0.003 0.000 0.199 261 E C 0.983 177.502 176.600 -0.135 0.000 1.008 261 E CA 2.015 58.283 56.400 -0.221 0.000 0.810 261 E CB -0.003 29.656 29.700 -0.069 0.000 0.739 261 E HN 0.630 nan 8.360 nan 0.000 0.456 262 D N -1.306 119.080 120.400 -0.022 0.000 2.378 262 D HA -0.019 4.619 4.640 -0.003 0.000 0.227 262 D C 1.243 177.534 176.300 -0.015 0.000 1.012 262 D CA 0.937 54.927 54.000 -0.016 0.000 0.905 262 D CB 0.011 40.820 40.800 0.015 0.000 0.895 262 D HN 0.372 nan 8.370 nan 0.000 0.532 263 G N 0.137 108.928 108.800 -0.015 0.000 2.179 263 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.260 263 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.260 263 G C 0.394 175.301 174.900 0.011 0.000 0.977 263 G CA 0.497 45.592 45.100 -0.010 0.000 0.641 263 G HN 0.869 nan 8.290 nan 0.000 0.533 264 S N 0.425 116.146 115.700 0.035 0.000 2.576 264 S HA 0.461 4.929 4.470 -0.003 0.000 0.276 264 S C -0.154 174.474 174.600 0.048 0.000 1.339 264 S CA -0.296 57.927 58.200 0.038 0.000 1.039 264 S CB 1.511 64.745 63.200 0.057 0.000 0.902 264 S HN 0.189 nan 8.310 nan 0.000 0.516 265 D N 1.965 122.346 120.400 -0.032 0.000 2.358 265 D HA 0.163 4.802 4.640 -0.003 0.000 0.258 265 D C -0.293 175.981 176.300 -0.043 0.000 1.223 265 D CA 0.057 53.949 54.000 -0.180 0.000 0.886 265 D CB 0.101 40.513 40.800 -0.647 0.000 1.120 265 D HN 0.552 nan 8.370 nan 0.000 0.482 266 F N 3.211 123.108 119.950 -0.089 0.000 2.529 266 F HA 0.107 4.632 4.527 -0.003 0.000 0.365 266 F C -0.299 175.460 175.800 -0.067 0.000 1.102 266 F CA -0.348 57.621 58.000 -0.052 0.000 1.271 266 F CB 0.614 39.564 39.000 -0.084 0.000 1.120 266 F HN 0.011 nan 8.300 nan 0.000 0.579 267 V N 6.424 125.769 119.914 -0.948 0.000 2.370 267 V HA 0.689 4.808 4.120 -0.003 0.000 0.279 267 V C -0.045 175.251 176.094 -1.331 0.000 1.029 267 V CA -0.479 61.285 62.300 -0.893 0.000 0.870 267 V CB 0.770 32.289 31.823 -0.508 0.000 0.984 267 V HN 1.003 nan 8.190 nan 0.000 0.451 268 A N 4.313 126.458 122.820 -1.125 0.000 2.343 268 A HA 0.888 5.206 4.320 -0.003 0.000 0.316 268 A C 0.019 177.109 177.584 -0.824 0.000 1.104 268 A CA -0.445 51.043 52.037 -0.915 0.000 0.768 268 A CB 1.384 19.850 19.000 -0.889 0.000 1.213 268 A HN 1.199 nan 8.150 nan 0.000 0.456 269 A N 2.185 124.497 122.820 -0.847 0.000 2.366 269 A HA 0.634 4.952 4.320 -0.003 0.000 0.272 269 A C 0.291 177.318 177.584 -0.928 0.000 1.135 269 A CA -0.046 51.445 52.037 -0.911 0.000 0.804 269 A CB -0.067 18.021 19.000 -1.520 0.000 1.064 269 A HN 1.424 nan 8.150 nan 0.000 0.499 270 V N 0.573 119.941 119.914 -0.909 0.000 4.306 270 V HA 0.306 4.424 4.120 -0.003 0.000 0.303 270 V C 0.957 176.549 176.094 -0.837 0.000 1.454 270 V CA -0.675 60.728 62.300 -1.495 0.000 0.910 270 V CB -0.501 30.607 31.823 -1.192 0.000 1.241 270 V HN 1.072 nan 8.190 nan 0.000 0.466 271 W N 0.257 121.273 121.300 -0.473 0.000 2.338 271 W HA -0.011 4.647 4.660 -0.003 0.000 0.304 271 W C -0.678 175.641 176.519 -0.333 0.000 1.212 271 W CA 1.545 58.644 57.345 -0.410 0.000 1.264 271 W CB -1.714 27.277 29.460 -0.781 0.000 1.142 271 W HN 0.467 nan 8.180 nan 0.000 0.512 272 P HA 0.153 nan 4.420 nan 0.000 0.245 272 P C 0.890 178.199 177.300 0.016 0.000 1.212 272 P CA 1.594 64.774 63.100 0.134 0.000 0.774 272 P CB 0.054 31.777 31.700 0.039 0.000 0.999 273 G N 0.117 108.882 108.800 -0.060 0.000 2.498 273 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.251 273 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.251 273 G C -0.944 173.789 174.900 -0.279 0.000 1.170 273 G CA -0.396 44.639 45.100 -0.109 0.000 0.944 273 G HN 0.137 nan 8.290 nan 0.000 0.567 274 D N 2.328 122.569 120.400 -0.266 0.000 2.487 274 D HA 0.485 5.123 4.640 -0.003 0.000 0.243 274 D C 1.050 177.072 176.300 -0.463 0.000 1.154 274 D CA 1.468 55.236 54.000 -0.386 0.000 0.876 274 D CB 0.886 41.496 40.800 -0.316 0.000 1.161 274 D HN 0.886 nan 8.370 nan 0.000 0.478 275 T N -0.098 114.088 114.554 -0.614 0.000 2.901 275 T HA 0.491 4.839 4.350 -0.003 0.000 0.293 275 T C -0.519 173.644 174.700 -0.896 0.000 1.084 275 T CA -0.933 60.771 62.100 -0.659 0.000 1.008 275 T CB 1.788 70.323 68.868 -0.554 0.000 1.170 275 T HN 0.261 nan 8.240 nan 0.000 0.509 276 H N 0.073 118.726 119.070 -0.695 0.000 2.573 276 H HA 0.571 5.125 4.556 -0.003 0.000 0.351 276 H C -1.061 173.886 175.328 -0.635 0.000 1.163 276 H CA -1.110 54.410 56.048 -0.881 0.000 1.205 276 H CB 1.082 29.959 29.762 -1.474 0.000 1.605 276 H HN 0.496 nan 8.280 nan 0.000 0.525 277 F N 2.217 122.133 119.950 -0.057 0.000 2.404 277 F HA 0.297 4.822 4.527 -0.003 0.000 0.354 277 F C -1.878 174.199 175.800 0.461 0.000 1.122 277 F CA -2.919 55.179 58.000 0.163 0.000 1.080 277 F CB 0.813 39.848 39.000 0.058 0.000 1.131 277 F HN 0.209 nan 8.300 nan 0.000 0.471 278 P HA -0.056 nan 4.420 nan 0.000 0.267 278 P C -0.314 177.205 177.300 0.365 0.000 1.200 278 P CA -0.030 63.389 63.100 0.533 0.000 0.772 278 P CB 0.552 32.312 31.700 0.099 0.000 0.855 279 D N 3.630 124.222 120.400 0.320 0.000 2.470 279 D HA 0.035 4.673 4.640 -0.003 0.000 0.226 279 D C 0.990 177.389 176.300 0.164 0.000 1.196 279 D CA 0.018 54.216 54.000 0.330 0.000 0.979 279 D CB 0.045 41.023 40.800 0.297 0.000 1.059 279 D HN 0.107 nan 8.370 nan 0.000 0.515 280 M N 2.422 122.011 119.600 -0.018 0.000 2.446 280 M HA -0.117 4.361 4.480 -0.003 0.000 0.263 280 M C 1.182 177.352 176.300 -0.217 0.000 1.066 280 M CA 0.584 55.706 55.300 -0.298 0.000 1.087 280 M CB -0.299 31.838 32.600 -0.771 0.000 1.406 280 M HN 0.324 nan 8.290 nan 0.000 0.459 281 L N -0.260 120.899 121.223 -0.106 0.000 2.592 281 L HA 0.182 4.520 4.340 -0.003 0.000 0.227 281 L C 0.870 177.749 176.870 0.015 0.000 1.127 281 L CA 0.271 55.041 54.840 -0.117 0.000 0.884 281 L CB -0.526 41.385 42.059 -0.247 0.000 1.065 281 L HN 0.264 nan 8.230 nan 0.000 0.457 282 N N 0.171 118.903 118.700 0.054 0.000 2.426 282 N HA 0.120 4.858 4.740 -0.003 0.000 0.257 282 N C -1.945 173.562 175.510 -0.004 0.000 1.002 282 N CA -1.391 51.694 53.050 0.057 0.000 0.942 282 N CB 1.978 40.528 38.487 0.106 0.000 1.112 282 N HN -0.119 nan 8.380 nan 0.000 0.499 283 P HA -0.136 nan 4.420 nan 0.000 0.216 283 P C 0.835 178.103 177.300 -0.052 0.000 1.153 283 P CA 1.148 64.223 63.100 -0.042 0.000 0.858 283 P CB 0.407 32.089 31.700 -0.029 0.000 0.789 284 E N -0.797 119.382 120.200 -0.036 0.000 2.107 284 E HA -0.069 4.279 4.350 -0.003 0.000 0.191 284 E C 2.061 178.478 176.600 -0.306 0.000 0.982 284 E CA 1.161 57.515 56.400 -0.078 0.000 0.809 284 E CB -0.693 29.032 29.700 0.041 0.000 0.756 284 E HN 0.142 nan 8.360 nan 0.000 0.459 285 A N 1.450 124.100 122.820 -0.284 0.000 1.902 285 A HA -0.168 4.150 4.320 -0.003 0.000 0.217 285 A C 2.192 179.736 177.584 -0.066 0.000 1.181 285 A CA 1.152 52.965 52.037 -0.374 0.000 0.623 285 A CB -0.403 18.568 19.000 -0.048 0.000 0.818 285 A HN 0.071 nan 8.150 nan 0.000 0.443 286 R N -0.496 119.970 120.500 -0.058 0.000 2.083 286 R HA -0.175 4.163 4.340 -0.003 0.000 0.237 286 R C 2.391 178.676 176.300 -0.026 0.000 1.137 286 R CA 1.916 57.993 56.100 -0.038 0.000 0.951 286 R CB -0.260 29.978 30.300 -0.103 0.000 0.851 286 R HN 0.616 nan 8.270 nan 0.000 0.434 287 K N -0.300 120.062 120.400 -0.064 0.000 2.026 287 K HA -0.213 4.105 4.320 -0.003 0.000 0.208 287 K C 1.949 178.519 176.600 -0.049 0.000 1.048 287 K CA 1.630 57.878 56.287 -0.065 0.000 0.929 287 K CB -0.317 32.149 32.500 -0.057 0.000 0.713 287 K HN 0.204 nan 8.250 nan 0.000 0.439 288 W N 0.870 121.993 121.300 -0.295 0.000 2.333 288 W HA -0.278 4.380 4.660 -0.003 0.000 0.316 288 W C 1.721 178.118 176.519 -0.204 0.000 1.215 288 W CA 1.805 58.967 57.345 -0.305 0.000 1.278 288 W CB -0.731 28.368 29.460 -0.601 0.000 1.154 288 W HN 0.124 nan 8.180 nan 0.000 0.486 289 F N 1.435 121.146 119.950 -0.398 0.000 2.075 289 F HA -0.043 4.482 4.527 -0.003 0.000 0.297 289 F C 2.468 178.025 175.800 -0.406 0.000 1.113 289 F CA 2.917 60.569 58.000 -0.581 0.000 1.218 289 F CB -1.083 37.812 39.000 -0.174 0.000 0.984 289 F HN -0.043 nan 8.300 nan 0.000 0.472 290 G N -0.247 108.480 108.800 -0.122 0.000 2.476 290 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.218 290 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.218 290 G C 1.351 176.109 174.900 -0.237 0.000 1.164 290 G CA 1.195 46.212 45.100 -0.138 0.000 0.768 290 G HN 0.347 nan 8.290 nan 0.000 0.560 291 D N 0.511 120.735 120.400 -0.293 0.000 2.265 291 D HA -0.055 4.583 4.640 -0.003 0.000 0.208 291 D C 2.399 178.458 176.300 -0.402 0.000 0.977 291 D CA 0.591 54.432 54.000 -0.265 0.000 0.871 291 D CB -0.011 40.671 40.800 -0.196 0.000 0.925 291 D HN 0.216 nan 8.370 nan 0.000 0.485 292 K N 0.012 119.940 120.400 -0.786 0.000 2.283 292 K HA -0.120 4.198 4.320 -0.003 0.000 0.202 292 K C 1.807 177.800 176.600 -1.012 0.000 1.048 292 K CA 0.317 55.886 56.287 -1.196 0.000 0.948 292 K CB -0.440 30.656 32.500 -2.339 0.000 0.742 292 K HN 0.379 nan 8.250 nan 0.000 0.458 293 Y N 1.342 121.217 120.300 -0.708 0.000 2.298 293 Y HA -0.182 4.366 4.550 -0.003 0.000 0.287 293 Y C 2.527 178.382 175.900 -0.076 0.000 1.164 293 Y CA 1.145 59.069 58.100 -0.294 0.000 1.229 293 Y CB -0.293 37.941 38.460 -0.376 0.000 0.977 293 Y HN 0.072 nan 8.280 nan 0.000 0.538 294 R N -0.288 120.225 120.500 0.021 0.000 2.127 294 R HA -0.237 4.101 4.340 -0.003 0.000 0.238 294 R C 2.113 178.491 176.300 0.130 0.000 1.134 294 R CA 1.532 57.676 56.100 0.073 0.000 0.975 294 R CB -0.629 29.685 30.300 0.023 0.000 0.865 294 R HN 0.423 nan 8.270 nan 0.000 0.447 295 F N 0.888 120.827 119.950 -0.018 0.000 2.154 295 F HA -0.218 4.307 4.527 -0.003 0.000 0.301 295 F C 1.569 177.467 175.800 0.163 0.000 1.087 295 F CA 1.575 59.606 58.000 0.051 0.000 1.274 295 F CB -0.084 38.928 39.000 0.021 0.000 1.009 295 F HN -0.014 nan 8.300 nan 0.000 0.485 296 L N -0.664 120.670 121.223 0.185 0.000 2.168 296 L HA -0.045 4.293 4.340 -0.003 0.000 0.203 296 L C 2.409 179.424 176.870 0.242 0.000 1.078 296 L CA 0.653 55.623 54.840 0.218 0.000 0.780 296 L CB -0.488 41.930 42.059 0.597 0.000 0.939 296 L HN 0.073 nan 8.230 nan 0.000 0.451 297 I N 0.329 121.104 120.570 0.342 0.000 2.264 297 I HA -0.318 3.850 4.170 -0.003 0.000 0.248 297 I C 1.771 177.978 176.117 0.151 0.000 1.111 297 I CA 1.275 62.753 61.300 0.296 0.000 1.382 297 I CB -0.326 37.850 38.000 0.294 0.000 1.060 297 I HN 0.256 nan 8.210 nan 0.000 0.418 298 D N 0.333 120.788 120.400 0.090 0.000 2.310 298 D HA -0.139 4.500 4.640 -0.003 0.000 0.212 298 D C 1.884 178.176 176.300 -0.014 0.000 0.965 298 D CA 0.907 54.930 54.000 0.038 0.000 0.879 298 D CB -0.098 40.720 40.800 0.030 0.000 0.921 298 D HN 0.489 nan 8.370 nan 0.000 0.510 299 Q N -0.968 118.807 119.800 -0.042 0.000 2.360 299 Q HA 0.296 4.634 4.340 -0.003 0.000 0.202 299 Q C 0.946 176.866 176.000 -0.133 0.000 0.915 299 Q CA 0.380 56.135 55.803 -0.081 0.000 0.943 299 Q CB 1.076 29.781 28.738 -0.056 0.000 1.064 299 Q HN 0.251 nan 8.270 nan 0.000 0.511 300 G N 0.485 109.233 108.800 -0.087 0.000 2.192 300 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.193 300 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.193 300 G C 0.010 174.812 174.900 -0.163 0.000 0.999 300 G CA -0.669 44.345 45.100 -0.143 0.000 0.659 300 G HN 0.171 nan 8.290 nan 0.000 0.503 301 I N 1.366 121.880 120.570 -0.093 0.000 2.474 301 I HA 0.318 4.486 4.170 -0.003 0.000 0.287 301 I C 0.976 177.039 176.117 -0.089 0.000 1.048 301 I CA 0.206 61.407 61.300 -0.164 0.000 1.383 301 I CB 1.043 38.968 38.000 -0.125 0.000 1.412 301 I HN 0.258 nan 8.210 nan 0.000 0.531 302 E N 3.454 123.531 120.200 -0.204 0.000 2.630 302 E HA 0.370 4.718 4.350 -0.003 0.000 0.218 302 E C 0.479 177.101 176.600 0.037 0.000 0.977 302 E CA -0.244 56.129 56.400 -0.044 0.000 1.038 302 E CB 1.358 30.954 29.700 -0.174 0.000 1.051 302 E HN 0.845 nan 8.360 nan 0.000 0.487 303 G N 0.540 109.132 108.800 -0.347 0.000 2.601 303 G HA2 0.550 4.508 3.960 -0.003 0.000 0.291 303 G HA3 0.550 4.508 3.960 -0.003 0.000 0.291 303 G C -1.649 172.778 174.900 -0.788 0.000 1.456 303 G CA -0.711 44.210 45.100 -0.298 0.000 0.804 303 G HN 0.003 nan 8.290 nan 0.000 0.499 304 F N -0.263 119.800 119.950 0.189 0.000 2.662 304 F HA 0.808 5.333 4.527 -0.003 0.000 0.312 304 F C -0.801 175.115 175.800 0.194 0.000 1.113 304 F CA -0.980 57.178 58.000 0.264 0.000 0.951 304 F CB 2.141 41.379 39.000 0.397 0.000 1.344 304 F HN 0.719 nan 8.300 nan 0.000 0.462 305 W N 0.506 121.825 121.300 0.031 0.000 3.033 305 W HA 0.610 5.268 4.660 -0.003 0.000 0.336 305 W C -2.152 174.410 176.519 0.071 0.000 1.173 305 W CA -1.557 55.631 57.345 -0.261 0.000 1.185 305 W CB 0.954 29.929 29.460 -0.809 0.000 1.425 305 W HN 0.529 nan 8.180 nan 0.000 0.536 306 N N 1.047 119.874 118.700 0.211 0.000 2.372 306 N HA 0.660 5.398 4.740 -0.003 0.000 0.285 306 N C -0.762 174.912 175.510 0.273 0.000 1.008 306 N CA -0.379 52.780 53.050 0.182 0.000 0.880 306 N CB 2.211 40.853 38.487 0.259 0.000 1.239 306 N HN 0.602 nan 8.380 nan 0.000 0.484 307 A N 1.904 124.800 122.820 0.127 0.000 2.389 307 A HA 0.670 4.988 4.320 -0.003 0.000 0.293 307 A C 0.217 177.884 177.584 0.137 0.000 1.186 307 A CA -0.413 51.748 52.037 0.208 0.000 0.828 307 A CB 0.736 19.886 19.000 0.249 0.000 1.369 307 A HN 0.707 nan 8.150 nan 0.000 0.446 308 M N 0.052 119.724 119.600 0.119 0.000 2.872 308 M HA -0.137 4.341 4.480 -0.003 0.000 0.200 308 M C 0.207 176.539 176.300 0.054 0.000 0.582 308 M CA 1.156 56.499 55.300 0.073 0.000 0.706 308 M CB -2.853 29.759 32.600 0.020 0.000 2.560 308 M HN 0.964 nan 8.290 nan 0.000 0.476 309 N N -0.176 118.582 118.700 0.097 0.000 2.320 309 N HA 0.202 4.940 4.740 -0.003 0.000 0.237 309 N C 0.748 176.335 175.510 0.128 0.000 1.129 309 N CA 0.043 53.192 53.050 0.165 0.000 0.854 309 N CB 0.208 38.839 38.487 0.239 0.000 1.083 309 N HN 0.294 nan 8.380 nan 0.000 0.504 310 E N 0.946 121.149 120.200 0.006 0.000 2.110 310 E HA 0.025 4.373 4.350 -0.003 0.000 0.193 310 E C -1.670 174.751 176.600 -0.297 0.000 0.988 310 E CA 0.814 57.179 56.400 -0.059 0.000 0.804 310 E CB -1.206 28.535 29.700 0.070 0.000 0.745 310 E HN 0.557 nan 8.360 nan 0.000 0.458 311 P HA 0.178 nan 4.420 nan 0.000 0.282 311 P C -0.977 176.247 177.300 -0.127 0.000 1.249 311 P CA -0.115 62.609 63.100 -0.626 0.000 0.806 311 P CB 1.466 32.077 31.700 -1.816 0.000 0.984 312 A N 3.905 126.701 122.820 -0.040 0.000 2.354 312 A HA 0.549 4.867 4.320 -0.003 0.000 0.269 312 A C 0.079 177.687 177.584 0.040 0.000 1.109 312 A CA -0.452 51.630 52.037 0.075 0.000 0.800 312 A CB -0.304 18.719 19.000 0.039 0.000 1.045 312 A HN 0.508 nan 8.150 nan 0.000 0.489 313 I N 2.677 123.295 120.570 0.080 0.000 2.468 313 I HA 0.224 4.392 4.170 -0.003 0.000 0.284 313 I C -0.185 175.969 176.117 0.063 0.000 1.038 313 I CA -0.420 60.867 61.300 -0.022 0.000 1.083 313 I CB 1.523 39.525 38.000 0.004 0.000 1.223 313 I HN 0.652 nan 8.210 nan 0.000 0.443 314 F N 5.332 125.140 119.950 -0.237 0.000 2.186 314 F HA -0.047 4.479 4.527 -0.003 0.000 0.299 314 F C 0.653 176.453 175.800 0.000 0.000 1.090 314 F CA 0.355 58.254 58.000 -0.168 0.000 1.307 314 F CB -0.620 38.222 39.000 -0.264 0.000 1.019 314 F HN 0.487 nan 8.300 nan 0.000 0.489 315 Y N -3.968 116.372 120.300 0.066 0.000 2.732 315 Y HA 0.481 5.029 4.550 -0.003 0.000 0.342 315 Y C -0.560 175.285 175.900 -0.091 0.000 1.203 315 Y CA -2.178 55.917 58.100 -0.008 0.000 1.092 315 Y CB 0.235 38.693 38.460 -0.004 0.000 1.345 315 Y HN -0.161 nan 8.280 nan 0.000 0.458 316 S N -0.156 115.609 115.700 0.108 0.000 2.722 316 S HA 0.475 4.943 4.470 -0.003 0.000 0.292 316 S C 0.380 175.034 174.600 0.090 0.000 1.135 316 S CA -0.112 58.058 58.200 -0.050 0.000 1.003 316 S CB 1.523 64.749 63.200 0.043 0.000 1.067 316 S HN 0.760 nan 8.310 nan 0.000 0.546 317 S N 0.947 116.620 115.700 -0.045 0.000 2.383 317 S HA -0.134 4.334 4.470 -0.003 0.000 0.229 317 S C 1.659 176.282 174.600 0.039 0.000 1.030 317 S CA 1.809 60.016 58.200 0.012 0.000 1.002 317 S CB -0.621 62.550 63.200 -0.048 0.000 0.829 317 S HN 0.814 nan 8.310 nan 0.000 0.467 318 E N 1.109 121.342 120.200 0.055 0.000 2.051 318 E HA -0.026 4.322 4.350 -0.003 0.000 0.192 318 E C 2.365 178.998 176.600 0.055 0.000 0.991 318 E CA 1.117 57.558 56.400 0.068 0.000 0.799 318 E CB -0.812 28.950 29.700 0.103 0.000 0.748 318 E HN 0.503 nan 8.360 nan 0.000 0.449 319 G N 1.026 109.869 108.800 0.072 0.000 2.421 319 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.216 319 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.216 319 G C 1.515 176.425 174.900 0.016 0.000 1.171 319 G CA 0.515 45.648 45.100 0.054 0.000 0.775 319 G HN 0.166 nan 8.290 nan 0.000 0.543 320 L N 0.591 121.819 121.223 0.007 0.000 2.012 320 L HA -0.137 4.202 4.340 -0.003 0.000 0.210 320 L C 3.274 180.101 176.870 -0.072 0.000 1.073 320 L CA 1.878 56.638 54.840 -0.133 0.000 0.748 320 L CB -0.521 41.414 42.059 -0.206 0.000 0.891 320 L HN 0.345 nan 8.230 nan 0.000 0.431 321 A N -0.341 122.466 122.820 -0.021 0.000 1.877 321 A HA -0.259 4.059 4.320 -0.003 0.000 0.216 321 A C 1.978 179.570 177.584 0.014 0.000 1.186 321 A CA 1.805 53.840 52.037 -0.003 0.000 0.620 321 A CB -0.539 18.467 19.000 0.011 0.000 0.822 321 A HN 0.560 nan 8.150 nan 0.000 0.443 322 E N -0.250 119.962 120.200 0.019 0.000 2.038 322 E HA -0.173 4.175 4.350 -0.003 0.000 0.195 322 E C 2.361 178.990 176.600 0.048 0.000 1.000 322 E CA 1.196 57.614 56.400 0.030 0.000 0.803 322 E CB -0.358 29.347 29.700 0.009 0.000 0.750 322 E HN 0.611 nan 8.360 nan 0.000 0.448 323 A N 1.533 124.362 122.820 0.014 0.000 1.908 323 A HA -0.260 4.058 4.320 -0.003 0.000 0.218 323 A C 1.968 179.595 177.584 0.071 0.000 1.181 323 A CA 1.715 53.771 52.037 0.031 0.000 0.627 323 A CB -0.373 18.610 19.000 -0.029 0.000 0.818 323 A HN 0.069 nan 8.150 nan 0.000 0.445 324 K N -0.768 119.646 120.400 0.023 0.000 2.057 324 K HA -0.170 4.148 4.320 -0.003 0.000 0.206 324 K C 2.136 178.769 176.600 0.055 0.000 1.050 324 K CA 1.447 57.748 56.287 0.024 0.000 0.935 324 K CB -0.138 32.355 32.500 -0.012 0.000 0.715 324 K HN 0.726 nan 8.250 nan 0.000 0.439 325 E N 0.492 120.733 120.200 0.069 0.000 2.051 325 E HA -0.217 4.131 4.350 -0.003 0.000 0.192 325 E C 1.836 178.506 176.600 0.118 0.000 0.991 325 E CA 1.082 57.528 56.400 0.078 0.000 0.799 325 E CB -0.127 29.621 29.700 0.080 0.000 0.748 325 E HN 0.210 nan 8.360 nan 0.000 0.449 326 F N 0.950 120.904 119.950 0.005 0.000 2.134 326 F HA -0.097 4.428 4.527 -0.003 0.000 0.299 326 F C 2.091 177.920 175.800 0.049 0.000 1.097 326 F CA 1.473 59.481 58.000 0.015 0.000 1.264 326 F CB -0.529 38.467 39.000 -0.007 0.000 1.001 326 F HN 0.124 nan 8.300 nan 0.000 0.479 327 A N 0.074 122.974 122.820 0.134 0.000 1.933 327 A HA -0.079 4.239 4.320 -0.003 0.000 0.218 327 A C 2.515 180.129 177.584 0.050 0.000 1.175 327 A CA 1.705 53.804 52.037 0.103 0.000 0.628 327 A CB -1.767 17.294 19.000 0.102 0.000 0.814 327 A HN 0.484 nan 8.150 nan 0.000 0.444 328 G N -0.551 108.255 108.800 0.010 0.000 2.418 328 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.217 328 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.217 328 G C 1.438 176.295 174.900 -0.072 0.000 1.158 328 G CA 1.015 46.099 45.100 -0.026 0.000 0.771 328 G HN 0.651 nan 8.290 nan 0.000 0.545 329 E N -0.395 119.745 120.200 -0.101 0.000 2.017 329 E HA -0.132 4.216 4.350 -0.003 0.000 0.193 329 E C 2.097 178.585 176.600 -0.187 0.000 0.997 329 E CA 1.016 57.322 56.400 -0.156 0.000 0.804 329 E CB -0.303 29.267 29.700 -0.217 0.000 0.757 329 E HN 0.393 nan 8.360 nan 0.000 0.448 330 F N 1.709 121.420 119.950 -0.398 0.000 2.091 330 F HA -0.277 4.248 4.527 -0.003 0.000 0.299 330 F C 2.159 177.830 175.800 -0.216 0.000 1.103 330 F CA 1.653 59.442 58.000 -0.353 0.000 1.228 330 F CB -0.580 38.197 39.000 -0.372 0.000 0.984 330 F HN -0.035 nan 8.300 nan 0.000 0.477 331 A N 0.083 122.710 122.820 -0.322 0.000 1.908 331 A HA -0.221 4.097 4.320 -0.003 0.000 0.218 331 A C 2.235 179.635 177.584 -0.307 0.000 1.181 331 A CA 1.985 53.806 52.037 -0.360 0.000 0.627 331 A CB -0.669 18.236 19.000 -0.158 0.000 0.818 331 A HN 0.524 nan 8.150 nan 0.000 0.445 332 K N -0.417 119.849 120.400 -0.224 0.000 2.400 332 K HA -0.009 4.309 4.320 -0.003 0.000 0.194 332 K C -0.130 176.358 176.600 -0.186 0.000 1.033 332 K CA 0.275 56.459 56.287 -0.173 0.000 1.021 332 K CB -0.045 32.383 32.500 -0.121 0.000 0.808 332 K HN 0.470 nan 8.250 nan 0.000 0.505 333 D N 1.591 121.848 120.400 -0.238 0.000 2.412 333 D HA -0.056 4.583 4.640 -0.003 0.000 0.257 333 D C 0.655 176.831 176.300 -0.207 0.000 1.217 333 D CA 0.455 54.326 54.000 -0.214 0.000 0.897 333 D CB 0.817 41.477 40.800 -0.233 0.000 1.132 333 D HN 0.155 nan 8.370 nan 0.000 0.493 334 T N 0.213 114.677 114.554 -0.149 0.000 3.085 334 T HA 0.157 4.506 4.350 -0.003 0.000 0.264 334 T C 0.655 175.294 174.700 -0.101 0.000 1.019 334 T CA -0.333 61.693 62.100 -0.124 0.000 0.910 334 T CB 0.212 69.022 68.868 -0.097 0.000 1.059 334 T HN 0.370 nan 8.240 nan 0.000 0.542 335 E N 1.035 121.171 120.200 -0.107 0.000 2.583 335 E HA 0.279 4.627 4.350 -0.003 0.000 0.213 335 E C 1.200 177.740 176.600 -0.100 0.000 0.989 335 E CA 0.003 56.352 56.400 -0.084 0.000 0.991 335 E CB 0.701 30.360 29.700 -0.069 0.000 1.040 335 E HN 0.599 nan 8.360 nan 0.000 0.481 336 G N 2.827 111.541 108.800 -0.143 0.000 2.283 336 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.280 336 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.280 336 G C 0.884 175.593 174.900 -0.318 0.000 1.029 336 G CA 1.113 46.089 45.100 -0.207 0.000 0.840 336 G HN 0.245 nan 8.290 nan 0.000 0.505 337 K N -1.023 119.229 120.400 -0.246 0.000 2.314 337 K HA 0.283 4.601 4.320 -0.003 0.000 0.198 337 K C 0.997 177.432 176.600 -0.275 0.000 1.045 337 K CA 0.543 56.705 56.287 -0.209 0.000 0.988 337 K CB 0.311 32.752 32.500 -0.099 0.000 0.783 337 K HN 0.531 nan 8.250 nan 0.000 0.484 338 I N 2.236 122.627 120.570 -0.300 0.000 2.359 338 I HA 0.129 4.297 4.170 -0.003 0.000 0.284 338 I C -0.299 175.639 176.117 -0.297 0.000 1.018 338 I CA -0.704 60.465 61.300 -0.219 0.000 1.173 338 I CB 0.946 38.855 38.000 -0.151 0.000 1.326 338 I HN 0.089 nan 8.210 nan 0.000 0.462 339 H N 6.660 125.508 119.070 -0.370 0.000 2.562 339 H HA 0.162 4.716 4.556 -0.003 0.000 0.352 339 H C -1.631 173.196 175.328 -0.836 0.000 1.125 339 H CA -1.724 53.821 56.048 -0.839 0.000 1.379 339 H CB 1.073 29.751 29.762 -1.806 0.000 1.464 339 H HN 0.315 nan 8.280 nan 0.000 0.563 340 P HA -0.179 nan 4.420 nan 0.000 0.217 340 P C 1.188 178.344 177.300 -0.240 0.000 1.148 340 P CA 1.541 64.396 63.100 -0.409 0.000 0.828 340 P CB -0.136 31.534 31.700 -0.051 0.000 0.783 341 W N -0.312 121.004 121.300 0.027 0.000 2.402 341 W HA 0.091 4.750 4.660 -0.002 0.000 0.286 341 W C 2.125 178.656 176.519 0.019 0.000 1.221 341 W CA 0.778 58.132 57.345 0.014 0.000 1.257 341 W CB -1.825 27.645 29.460 0.016 0.000 1.120 341 W HN -0.155 nan 8.180 nan 0.000 0.551 342 A N 0.868 123.644 122.820 -0.072 0.000 1.968 342 A HA -0.103 4.215 4.320 -0.003 0.000 0.217 342 A C 2.069 179.722 177.584 0.116 0.000 1.169 342 A CA 1.879 53.957 52.037 0.069 0.000 0.638 342 A CB -0.681 18.412 19.000 0.155 0.000 0.812 342 A HN 0.330 nan 8.150 nan 0.000 0.446 343 M N -0.367 119.223 119.600 -0.016 0.000 2.099 343 M HA -0.133 4.345 4.480 -0.003 0.000 0.262 343 M C 2.151 178.422 176.300 -0.049 0.000 1.067 343 M CA 2.170 57.437 55.300 -0.054 0.000 1.124 343 M CB -0.610 31.570 32.600 -0.701 0.000 1.353 343 M HN 0.545 nan 8.290 nan 0.000 0.410 344 Q N -0.661 119.106 119.800 -0.055 0.000 2.061 344 Q HA -0.168 4.171 4.340 -0.003 0.000 0.204 344 Q C 1.948 177.957 176.000 0.016 0.000 0.984 344 Q CA 2.162 57.967 55.803 0.003 0.000 0.846 344 Q CB -0.298 28.475 28.738 0.059 0.000 0.902 344 Q HN 0.650 nan 8.270 nan 0.000 0.421 345 A N 0.701 123.537 122.820 0.027 0.000 1.902 345 A HA -0.235 4.084 4.320 -0.003 0.000 0.217 345 A C 2.003 179.554 177.584 -0.054 0.000 1.181 345 A CA 1.901 53.941 52.037 0.005 0.000 0.623 345 A CB -0.548 18.465 19.000 0.022 0.000 0.818 345 A HN 0.264 nan 8.150 nan 0.000 0.443 346 K N -0.572 119.756 120.400 -0.120 0.000 2.057 346 K HA -0.085 4.233 4.320 -0.003 0.000 0.207 346 K C 1.853 178.405 176.600 -0.080 0.000 1.049 346 K CA 1.763 57.940 56.287 -0.183 0.000 0.931 346 K CB -0.381 31.894 32.500 -0.375 0.000 0.714 346 K HN 0.342 nan 8.250 nan 0.000 0.440 347 M N 0.650 120.228 119.600 -0.037 0.000 2.213 347 M HA -0.110 4.368 4.480 -0.003 0.000 0.263 347 M C 1.791 178.091 176.300 0.001 0.000 1.062 347 M CA 1.666 56.957 55.300 -0.014 0.000 1.105 347 M CB -0.713 31.884 32.600 -0.006 0.000 1.385 347 M HN 0.128 nan 8.290 nan 0.000 0.417 348 K N -0.156 120.246 120.400 0.003 0.000 2.076 348 K HA -0.129 4.190 4.320 -0.003 0.000 0.204 348 K C 1.667 178.278 176.600 0.018 0.000 1.051 348 K CA 1.195 57.494 56.287 0.020 0.000 0.949 348 K CB -0.181 32.335 32.500 0.027 0.000 0.726 348 K HN 0.164 nan 8.250 nan 0.000 0.443 349 D N 1.491 121.889 120.400 -0.005 0.000 2.221 349 D HA -0.147 4.492 4.640 -0.003 0.000 0.204 349 D C 1.635 177.936 176.300 0.000 0.000 0.982 349 D CA 0.805 54.798 54.000 -0.011 0.000 0.857 349 D CB -0.014 40.759 40.800 -0.045 0.000 0.934 349 D HN 0.349 nan 8.370 nan 0.000 0.475 350 I N -2.162 118.413 120.570 0.010 0.000 3.291 350 I HA 0.058 4.226 4.170 -0.003 0.000 0.279 350 I C -0.068 176.094 176.117 0.076 0.000 1.294 350 I CA -0.011 61.312 61.300 0.039 0.000 1.428 350 I CB -0.030 37.999 38.000 0.048 0.000 1.070 350 I HN -0.269 nan 8.210 nan 0.000 0.478 351 V N 3.959 123.917 119.914 0.074 0.000 2.406 351 V HA 0.219 4.337 4.120 -0.003 0.000 0.272 351 V C 0.254 176.397 176.094 0.082 0.000 1.043 351 V CA -0.437 61.923 62.300 0.101 0.000 0.915 351 V CB 0.446 32.328 31.823 0.098 0.000 0.988 351 V HN 0.571 nan 8.190 nan 0.000 0.466 352 N N 2.078 120.824 118.700 0.076 0.000 2.727 352 N HA -0.172 4.566 4.740 -0.003 0.000 0.249 352 N C 0.369 175.894 175.510 0.025 0.000 1.048 352 N CA 1.186 54.294 53.050 0.095 0.000 0.714 352 N CB -0.691 37.927 38.487 0.218 0.000 0.959 352 N HN 0.795 nan 8.380 nan 0.000 0.544 353 S N 0.267 115.896 115.700 -0.119 0.000 2.531 353 S HA 0.277 4.746 4.470 -0.003 0.000 0.279 353 S C -0.979 173.556 174.600 -0.108 0.000 1.305 353 S CA -1.168 56.983 58.200 -0.082 0.000 1.058 353 S CB 1.113 64.273 63.200 -0.068 0.000 0.899 353 S HN 0.005 nan 8.310 nan 0.000 0.493 354 P HA -0.073 nan 4.420 nan 0.000 0.219 354 P C 1.163 178.461 177.300 -0.004 0.000 1.146 354 P CA 0.800 63.943 63.100 0.071 0.000 0.808 354 P CB 0.159 31.877 31.700 0.030 0.000 0.779 355 E N -0.350 119.828 120.200 -0.036 0.000 2.106 355 E HA -0.154 4.194 4.350 -0.003 0.000 0.192 355 E C 1.522 178.089 176.600 -0.054 0.000 0.984 355 E CA 1.053 57.432 56.400 -0.035 0.000 0.806 355 E CB -0.758 28.933 29.700 -0.015 0.000 0.750 355 E HN 0.314 nan 8.360 nan 0.000 0.458 356 D N -0.096 120.246 120.400 -0.098 0.000 2.178 356 D HA -0.134 4.504 4.640 -0.003 0.000 0.202 356 D C 1.628 177.826 176.300 -0.169 0.000 0.974 356 D CA 0.750 54.709 54.000 -0.068 0.000 0.841 356 D CB -0.246 40.515 40.800 -0.064 0.000 0.953 356 D HN 0.253 nan 8.370 nan 0.000 0.478 357 Y N 0.927 121.188 120.300 -0.065 0.000 2.574 357 Y HA 0.005 4.553 4.550 -0.003 0.000 0.294 357 Y C 1.854 177.502 175.900 -0.419 0.000 1.142 357 Y CA 0.595 58.556 58.100 -0.231 0.000 1.314 357 Y CB -0.120 38.264 38.460 -0.127 0.000 0.991 357 Y HN -0.041 nan 8.280 nan 0.000 0.555 358 K N -0.488 119.789 120.400 -0.204 0.000 2.374 358 K HA 0.121 4.439 4.320 -0.003 0.000 0.196 358 K C 1.589 177.999 176.600 -0.317 0.000 1.023 358 K CA 0.064 56.189 56.287 -0.269 0.000 1.103 358 K CB 0.243 32.658 32.500 -0.142 0.000 0.848 358 K HN 0.195 nan 8.250 nan 0.000 0.528 359 R N 0.378 120.693 120.500 -0.308 0.000 2.280 359 R HA 0.100 4.438 4.340 -0.003 0.000 0.195 359 R C 0.064 176.237 176.300 -0.212 0.000 0.935 359 R CA 0.299 56.298 56.100 -0.168 0.000 1.033 359 R CB 0.269 30.569 30.300 -0.001 0.000 0.964 359 R HN 0.098 nan 8.270 nan 0.000 0.489 360 F N -2.817 116.781 119.950 -0.587 0.000 2.640 360 F HA 0.586 5.111 4.527 -0.003 0.000 0.324 360 F C -1.008 174.530 175.800 -0.437 0.000 1.077 360 F CA -1.714 56.022 58.000 -0.440 0.000 0.965 360 F CB 0.881 39.456 39.000 -0.709 0.000 1.351 360 F HN -0.314 nan 8.300 nan 0.000 0.487 361 Y N -0.193 120.103 120.300 -0.006 0.000 2.536 361 Y HA 0.461 5.009 4.550 -0.003 0.000 0.347 361 Y C -0.395 175.455 175.900 -0.083 0.000 1.000 361 Y CA -0.981 57.091 58.100 -0.046 0.000 1.051 361 Y CB 1.778 40.246 38.460 0.014 0.000 1.259 361 Y HN 0.520 nan 8.280 nan 0.000 0.468 362 H N 1.544 120.773 119.070 0.264 0.000 2.458 362 H HA 0.179 4.733 4.556 -0.003 0.000 0.330 362 H C -0.877 174.570 175.328 0.198 0.000 1.111 362 H CA -0.614 55.571 56.048 0.228 0.000 1.245 362 H CB 1.834 31.688 29.762 0.152 0.000 1.456 362 H HN 0.481 nan 8.280 nan 0.000 0.488 363 N N 3.181 122.047 118.700 0.277 0.000 2.527 363 N HA 0.079 4.817 4.740 -0.003 0.000 0.236 363 N C -1.272 174.341 175.510 0.172 0.000 0.999 363 N CA -0.337 52.825 53.050 0.187 0.000 0.935 363 N CB 0.364 38.929 38.487 0.131 0.000 1.132 363 N HN 0.225 nan 8.380 nan 0.000 0.511 364 V N 4.624 124.642 119.914 0.173 0.000 2.277 364 V HA 0.262 4.380 4.120 -0.003 0.000 0.269 364 V C -0.061 176.086 176.094 0.089 0.000 1.036 364 V CA -0.878 61.509 62.300 0.145 0.000 0.821 364 V CB -0.111 31.845 31.823 0.223 0.000 1.052 364 V HN 0.722 nan 8.190 nan 0.000 0.462 365 N N 4.476 123.212 118.700 0.061 0.000 2.714 365 N HA -0.223 4.515 4.740 -0.003 0.000 0.253 365 N C 1.251 176.783 175.510 0.037 0.000 1.024 365 N CA 1.288 54.359 53.050 0.036 0.000 0.726 365 N CB -1.088 37.408 38.487 0.016 0.000 0.908 365 N HN 1.303 nan 8.380 nan 0.000 0.542 366 G N -1.098 107.728 108.800 0.043 0.000 2.304 366 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.252 366 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.252 366 G C 0.006 174.932 174.900 0.043 0.000 1.014 366 G CA 0.796 45.916 45.100 0.033 0.000 0.619 366 G HN 0.514 nan 8.290 nan 0.000 0.525 367 K N 1.574 122.012 120.400 0.063 0.000 2.276 367 K HA 0.382 4.700 4.320 -0.003 0.000 0.285 367 K C 0.071 176.742 176.600 0.119 0.000 1.062 367 K CA -0.363 55.972 56.287 0.080 0.000 0.918 367 K CB 1.063 33.616 32.500 0.088 0.000 1.055 367 K HN 0.213 nan 8.250 nan 0.000 0.477 368 K N 3.227 123.691 120.400 0.106 0.000 2.234 368 K HA 0.320 4.639 4.320 -0.003 0.000 0.282 368 K C -0.273 176.471 176.600 0.240 0.000 1.039 368 K CA -0.506 55.875 56.287 0.158 0.000 0.928 368 K CB 1.072 33.592 32.500 0.034 0.000 1.039 368 K HN 0.517 nan 8.250 nan 0.000 0.470 369 I N 1.595 122.343 120.570 0.296 0.000 2.466 369 I HA 0.215 4.384 4.170 -0.003 0.000 0.289 369 I C -0.293 175.890 176.117 0.111 0.000 1.026 369 I CA -0.865 60.557 61.300 0.204 0.000 1.078 369 I CB 1.454 39.503 38.000 0.081 0.000 1.249 369 I HN 0.518 nan 8.210 nan 0.000 0.429 370 R N 5.521 125.965 120.500 -0.093 0.000 2.570 370 R HA 0.023 4.361 4.340 -0.003 0.000 0.277 370 R C 1.318 177.373 176.300 -0.408 0.000 1.039 370 R CA 0.210 55.941 56.100 -0.615 0.000 1.065 370 R CB 0.335 30.316 30.300 -0.531 0.000 0.964 370 R HN 0.780 nan 8.270 nan 0.000 0.428 371 H N 4.101 122.796 119.070 -0.625 0.000 2.387 371 H HA -0.175 4.379 4.556 -0.003 0.000 0.299 371 H C 0.869 176.010 175.328 -0.312 0.000 1.099 371 H CA 2.302 58.083 56.048 -0.446 0.000 1.315 371 H CB 0.345 29.506 29.762 -1.002 0.000 1.380 371 H HN 0.795 nan 8.280 nan 0.000 0.513 372 D N 0.851 121.012 120.400 -0.399 0.000 2.178 372 D HA -0.168 4.470 4.640 -0.003 0.000 0.201 372 D C 1.748 177.845 176.300 -0.339 0.000 0.980 372 D CA 0.819 54.620 54.000 -0.332 0.000 0.842 372 D CB -0.429 40.246 40.800 -0.208 0.000 0.948 372 D HN 0.382 nan 8.370 nan 0.000 0.472 373 K N 0.197 120.397 120.400 -0.332 0.000 2.283 373 K HA -0.018 4.300 4.320 -0.003 0.000 0.202 373 K C 1.417 177.742 176.600 -0.458 0.000 1.048 373 K CA 1.067 57.162 56.287 -0.320 0.000 0.948 373 K CB 0.367 32.721 32.500 -0.243 0.000 0.742 373 K HN 0.271 nan 8.250 nan 0.000 0.458 374 V N -2.590 117.004 119.914 -0.534 0.000 3.017 374 V HA 0.170 4.288 4.120 -0.003 0.000 0.354 374 V C 1.127 176.874 176.094 -0.578 0.000 1.389 374 V CA -0.414 61.509 62.300 -0.627 0.000 1.163 374 V CB -0.101 31.216 31.823 -0.844 0.000 1.178 374 V HN 0.122 nan 8.190 nan 0.000 0.547 375 H N 2.564 121.222 119.070 -0.688 0.000 2.353 375 H HA -0.113 4.441 4.556 -0.003 0.000 0.298 375 H C 1.804 176.932 175.328 -0.333 0.000 1.103 375 H CA 2.637 58.237 56.048 -0.748 0.000 1.293 375 H CB 0.092 29.499 29.762 -0.590 0.000 1.372 375 H HN 0.463 nan 8.280 nan 0.000 0.501 376 N N 0.195 118.695 118.700 -0.333 0.000 2.571 376 N HA -0.037 4.701 4.740 -0.003 0.000 0.189 376 N C 1.012 176.435 175.510 -0.145 0.000 1.154 376 N CA 0.563 53.493 53.050 -0.199 0.000 0.907 376 N CB 0.081 38.587 38.487 0.031 0.000 0.977 376 N HN 0.492 nan 8.380 nan 0.000 0.449 377 L N -1.526 119.559 121.223 -0.230 0.000 2.585 377 L HA 0.177 4.515 4.340 -0.003 0.000 0.226 377 L C 1.655 178.491 176.870 -0.057 0.000 1.113 377 L CA -0.114 54.655 54.840 -0.118 0.000 0.876 377 L CB -0.179 41.717 42.059 -0.273 0.000 1.072 377 L HN -0.030 nan 8.230 nan 0.000 0.468 378 F N 1.599 121.444 119.950 -0.174 0.000 2.084 378 F HA -0.090 4.436 4.527 -0.003 0.000 0.296 378 F C 2.293 178.065 175.800 -0.046 0.000 1.111 378 F CA 1.846 59.786 58.000 -0.101 0.000 1.224 378 F CB -0.206 38.789 39.000 -0.009 0.000 0.991 378 F HN 0.013 nan 8.300 nan 0.000 0.471 379 G N -0.742 108.214 108.800 0.260 0.000 2.421 379 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.216 379 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.216 379 G C 1.551 176.568 174.900 0.196 0.000 1.171 379 G CA 0.913 46.146 45.100 0.222 0.000 0.775 379 G HN 0.491 nan 8.290 nan 0.000 0.543 380 Y N 2.407 122.771 120.300 0.107 0.000 2.030 380 Y HA -0.235 4.313 4.550 -0.003 0.000 0.272 380 Y C 2.423 178.313 175.900 -0.016 0.000 1.185 380 Y CA 2.052 60.232 58.100 0.134 0.000 1.120 380 Y CB -0.857 37.729 38.460 0.211 0.000 0.955 380 Y HN 0.196 nan 8.280 nan 0.000 0.495 381 N N 0.065 118.624 118.700 -0.236 0.000 2.331 381 N HA -0.160 4.578 4.740 -0.003 0.000 0.180 381 N C 2.108 177.423 175.510 -0.325 0.000 1.019 381 N CA 1.174 53.961 53.050 -0.438 0.000 0.881 381 N CB -0.310 37.868 38.487 -0.515 0.000 0.972 381 N HN 0.527 nan 8.380 nan 0.000 0.435 382 M N 0.673 120.103 119.600 -0.282 0.000 2.117 382 M HA -0.124 4.354 4.480 -0.003 0.000 0.262 382 M C 1.648 177.935 176.300 -0.022 0.000 1.065 382 M CA 1.347 56.541 55.300 -0.178 0.000 1.114 382 M CB -0.078 32.440 32.600 -0.138 0.000 1.361 382 M HN -0.052 nan 8.290 nan 0.000 0.408 383 T N -0.016 114.547 114.554 0.015 0.000 2.857 383 T HA -0.127 4.221 4.350 -0.003 0.000 0.266 383 T C 1.745 176.369 174.700 -0.127 0.000 1.048 383 T CA 1.414 63.536 62.100 0.037 0.000 1.139 383 T CB -0.364 68.610 68.868 0.177 0.000 0.874 383 T HN 0.462 nan 8.240 nan 0.000 0.455 384 R N 1.129 121.467 120.500 -0.270 0.000 2.105 384 R HA -0.054 4.284 4.340 -0.003 0.000 0.239 384 R C 2.507 178.516 176.300 -0.485 0.000 1.135 384 R CA 1.396 57.067 56.100 -0.715 0.000 0.967 384 R CB -0.412 29.367 30.300 -0.868 0.000 0.861 384 R HN 0.367 nan 8.270 nan 0.000 0.442 385 A N 0.731 123.373 122.820 -0.297 0.000 1.902 385 A HA -0.098 4.220 4.320 -0.003 0.000 0.217 385 A C 2.353 179.746 177.584 -0.318 0.000 1.181 385 A CA 1.662 53.580 52.037 -0.198 0.000 0.623 385 A CB -0.718 18.294 19.000 0.020 0.000 0.818 385 A HN 0.549 nan 8.150 nan 0.000 0.443 386 A N -0.535 122.020 122.820 -0.442 0.000 1.873 386 A HA 0.172 4.490 4.320 -0.003 0.000 0.215 386 A C 2.440 179.188 177.584 -1.393 0.000 1.186 386 A CA 1.856 53.241 52.037 -1.086 0.000 0.616 386 A CB -1.422 16.898 19.000 -1.134 0.000 0.823 386 A HN 0.722 nan 8.150 nan 0.000 0.442 387 G N -0.515 107.864 108.800 -0.702 0.000 2.418 387 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.217 387 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.217 387 G C 1.432 176.247 174.900 -0.142 0.000 1.158 387 G CA 1.017 45.955 45.100 -0.270 0.000 0.771 387 G HN 0.649 nan 8.290 nan 0.000 0.545 388 E N 0.414 120.513 120.200 -0.168 0.000 2.106 388 E HA 0.013 4.362 4.350 -0.003 0.000 0.192 388 E C 2.910 179.436 176.600 -0.124 0.000 0.984 388 E CA 0.604 56.962 56.400 -0.069 0.000 0.806 388 E CB -0.128 29.517 29.700 -0.091 0.000 0.750 388 E HN 0.416 nan 8.360 nan 0.000 0.458 389 A N 1.026 123.673 122.820 -0.289 0.000 1.877 389 A HA -0.174 4.144 4.320 -0.003 0.000 0.216 389 A C 1.808 179.307 177.584 -0.142 0.000 1.186 389 A CA 1.152 53.035 52.037 -0.257 0.000 0.620 389 A CB -0.719 18.061 19.000 -0.366 0.000 0.822 389 A HN 0.165 nan 8.150 nan 0.000 0.443 390 F N 0.600 120.439 119.950 -0.186 0.000 2.202 390 F HA -0.141 4.384 4.527 -0.003 0.000 0.301 390 F C 2.320 178.136 175.800 0.027 0.000 1.082 390 F CA 1.176 59.057 58.000 -0.198 0.000 1.313 390 F CB -1.042 37.846 39.000 -0.187 0.000 1.024 390 F HN 0.369 nan 8.300 nan 0.000 0.495 391 E N -0.145 120.183 120.200 0.212 0.000 2.106 391 E HA -0.152 4.196 4.350 -0.003 0.000 0.192 391 E C 2.322 178.997 176.600 0.125 0.000 0.984 391 E CA 0.846 57.354 56.400 0.179 0.000 0.806 391 E CB -0.149 29.637 29.700 0.144 0.000 0.750 391 E HN 0.406 nan 8.360 nan 0.000 0.458 392 R N 0.195 120.741 120.500 0.077 0.000 2.090 392 R HA 0.003 4.342 4.340 -0.003 0.000 0.228 392 R C 2.305 178.647 176.300 0.071 0.000 1.110 392 R CA 0.770 56.902 56.100 0.054 0.000 0.973 392 R CB -0.083 30.227 30.300 0.016 0.000 0.869 392 R HN 0.177 nan 8.270 nan 0.000 0.440 393 I N -0.050 120.573 120.570 0.088 0.000 2.277 393 I HA -0.123 4.046 4.170 -0.003 0.000 0.243 393 I C 0.483 176.695 176.117 0.159 0.000 1.094 393 I CA 0.991 62.353 61.300 0.103 0.000 1.393 393 I CB 0.230 38.282 38.000 0.087 0.000 1.078 393 I HN 0.013 nan 8.210 nan 0.000 0.417 394 D N -0.159 120.382 120.400 0.235 0.000 2.411 394 D HA 0.138 4.776 4.640 -0.003 0.000 0.239 394 D C -2.033 174.420 176.300 0.256 0.000 1.307 394 D CA -1.600 52.553 54.000 0.255 0.000 0.930 394 D CB 1.168 42.176 40.800 0.348 0.000 1.395 394 D HN -0.078 nan 8.370 nan 0.000 0.536 395 P HA -0.058 nan 4.420 nan 0.000 0.225 395 P C 0.737 178.115 177.300 0.131 0.000 1.148 395 P CA 0.736 63.927 63.100 0.151 0.000 0.779 395 P CB 0.606 32.365 31.700 0.098 0.000 0.780 396 E N -0.369 119.904 120.200 0.121 0.000 2.435 396 E HA 0.005 4.353 4.350 -0.003 0.000 0.195 396 E C 0.964 177.655 176.600 0.152 0.000 1.029 396 E CA 0.219 56.684 56.400 0.109 0.000 0.865 396 E CB 0.105 29.857 29.700 0.087 0.000 0.833 396 E HN 0.245 nan 8.360 nan 0.000 0.510 397 K N 1.413 121.887 120.400 0.123 0.000 2.206 397 K HA 0.263 4.581 4.320 -0.003 0.000 0.264 397 K C -0.646 175.912 176.600 -0.070 0.000 0.967 397 K CA -0.542 55.718 56.287 -0.045 0.000 0.844 397 K CB 1.017 33.406 32.500 -0.185 0.000 1.099 397 K HN -0.167 nan 8.250 nan 0.000 0.441 398 R N 3.165 123.569 120.500 -0.160 0.000 2.389 398 R HA 0.193 4.531 4.340 -0.003 0.000 0.295 398 R C -0.749 175.352 176.300 -0.331 0.000 1.075 398 R CA -0.032 56.004 56.100 -0.107 0.000 1.005 398 R CB 0.413 30.645 30.300 -0.113 0.000 0.987 398 R HN 0.381 nan 8.270 nan 0.000 0.452 399 F N 2.247 122.156 119.950 -0.068 0.000 2.480 399 F HA 0.250 4.775 4.527 -0.003 0.000 0.329 399 F C 0.188 175.970 175.800 -0.030 0.000 1.091 399 F CA -1.188 56.706 58.000 -0.177 0.000 0.972 399 F CB 1.138 39.718 39.000 -0.699 0.000 1.150 399 F HN 0.251 nan 8.300 nan 0.000 0.467 400 L N 4.323 125.613 121.223 0.112 0.000 2.410 400 L HA 0.425 4.764 4.340 -0.003 0.000 0.273 400 L C -0.621 176.409 176.870 0.267 0.000 1.144 400 L CA 0.151 55.070 54.840 0.132 0.000 0.863 400 L CB 0.297 42.386 42.059 0.050 0.000 1.140 400 L HN 0.696 nan 8.230 nan 0.000 0.463 401 M N 7.180 126.953 119.600 0.288 0.000 2.284 401 M HA 0.637 5.115 4.480 -0.003 0.000 0.281 401 M C -1.808 174.622 176.300 0.218 0.000 1.083 401 M CA -0.449 54.988 55.300 0.230 0.000 0.965 401 M CB 1.548 34.320 32.600 0.287 0.000 1.717 401 M HN 0.484 nan 8.290 nan 0.000 0.479 402 F N 0.846 120.978 119.950 0.303 0.000 2.686 402 F HA 0.954 5.479 4.527 -0.003 0.000 0.311 402 F C -1.199 174.890 175.800 0.481 0.000 1.128 402 F CA -0.686 57.524 58.000 0.350 0.000 0.946 402 F CB 1.121 40.383 39.000 0.437 0.000 1.336 402 F HN 0.508 nan 8.300 nan 0.000 0.457 403 S N 0.257 116.376 115.700 0.698 0.000 2.685 403 S HA 0.534 5.002 4.470 -0.003 0.000 0.282 403 S C 0.197 175.011 174.600 0.357 0.000 1.159 403 S CA -0.983 57.550 58.200 0.555 0.000 0.833 403 S CB 2.422 65.830 63.200 0.346 0.000 1.151 403 S HN 0.870 nan 8.310 nan 0.000 0.485 404 R N 0.520 121.038 120.500 0.030 0.000 2.048 404 R HA 0.291 4.629 4.340 -0.003 0.000 0.221 404 R C 0.358 176.494 176.300 -0.274 0.000 1.174 404 R CA 0.738 56.496 56.100 -0.569 0.000 0.971 404 R CB -0.264 29.577 30.300 -0.766 0.000 0.863 404 R HN 0.571 nan 8.270 nan 0.000 0.439 405 S N -0.104 115.566 115.700 -0.050 0.000 2.610 405 S HA 0.388 4.856 4.470 -0.003 0.000 0.273 405 S C -0.733 173.945 174.600 0.130 0.000 1.274 405 S CA -0.390 57.847 58.200 0.062 0.000 1.023 405 S CB 1.681 64.941 63.200 0.099 0.000 0.962 405 S HN 0.526 nan 8.310 nan 0.000 0.523 406 S N 1.476 117.266 115.700 0.149 0.000 2.611 406 S HA 0.684 5.152 4.470 -0.003 0.000 0.268 406 S C -1.735 173.092 174.600 0.379 0.000 1.156 406 S CA -0.838 57.534 58.200 0.288 0.000 0.817 406 S CB 1.090 64.419 63.200 0.215 0.000 1.122 406 S HN 0.729 nan 8.310 nan 0.000 0.466 407 Y N 0.350 120.858 120.300 0.347 0.000 2.571 407 Y HA 0.652 5.200 4.550 -0.003 0.000 0.341 407 Y C -0.987 175.115 175.900 0.338 0.000 1.076 407 Y CA -1.222 57.089 58.100 0.350 0.000 1.029 407 Y CB 1.210 39.831 38.460 0.269 0.000 1.308 407 Y HN 0.913 nan 8.280 nan 0.000 0.461 408 I N 4.704 125.251 120.570 -0.039 0.000 2.683 408 I HA 0.199 4.367 4.170 -0.003 0.000 0.286 408 I C 1.040 177.112 176.117 -0.076 0.000 1.175 408 I CA 2.067 63.350 61.300 -0.027 0.000 1.429 408 I CB 0.212 38.113 38.000 -0.164 0.000 1.371 408 I HN 0.981 nan 8.210 nan 0.000 0.569 409 G N 4.845 113.668 108.800 0.038 0.000 2.436 409 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.204 409 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.204 409 G C 0.868 175.665 174.900 -0.171 0.000 1.026 409 G CA 0.280 45.330 45.100 -0.083 0.000 0.658 409 G HN 0.549 nan 8.290 nan 0.000 0.499 410 M N 1.910 121.350 119.600 -0.268 0.000 2.374 410 M HA -0.014 4.465 4.480 -0.003 0.000 0.264 410 M C 2.356 178.765 176.300 0.180 0.000 1.067 410 M CA 2.115 57.569 55.300 0.257 0.000 1.103 410 M CB -0.465 32.406 32.600 0.450 0.000 1.402 410 M HN 0.629 nan 8.290 nan 0.000 0.444 411 H N -0.659 118.215 119.070 -0.327 0.000 2.518 411 H HA -0.078 4.476 4.556 -0.003 0.000 0.289 411 H C 1.393 176.595 175.328 -0.210 0.000 1.051 411 H CA 0.953 56.639 56.048 -0.604 0.000 1.280 411 H CB -0.745 28.216 29.762 -1.335 0.000 1.380 411 H HN 0.480 nan 8.280 nan 0.000 0.566 412 R N -0.232 119.685 120.500 -0.972 0.000 2.189 412 R HA -0.041 4.297 4.340 -0.003 0.000 0.218 412 R C 0.869 176.890 176.300 -0.464 0.000 1.074 412 R CA 1.235 56.870 56.100 -0.774 0.000 0.991 412 R CB 0.036 29.714 30.300 -1.036 0.000 0.883 412 R HN 0.413 nan 8.270 nan 0.000 0.457 413 Y N -1.239 119.069 120.300 0.013 0.000 2.444 413 Y HA 0.380 4.928 4.550 -0.003 0.000 0.252 413 Y C 1.015 176.881 175.900 -0.057 0.000 1.091 413 Y CA -0.101 58.048 58.100 0.082 0.000 1.276 413 Y CB 1.440 39.935 38.460 0.059 0.000 1.170 413 Y HN 0.001 nan 8.280 nan 0.000 0.517 414 G N -0.752 108.021 108.800 -0.046 0.000 2.547 414 G HA2 0.459 4.418 3.960 -0.003 0.000 0.291 414 G HA3 0.459 4.418 3.960 -0.003 0.000 0.291 414 G C -0.543 174.332 174.900 -0.041 0.000 1.471 414 G CA -0.266 44.589 45.100 -0.409 0.000 0.798 414 G HN 0.207 nan 8.290 nan 0.000 0.504 415 G N -1.106 107.757 108.800 0.105 0.000 2.535 415 G HA2 0.717 4.675 3.960 -0.003 0.000 0.282 415 G HA3 0.717 4.675 3.960 -0.003 0.000 0.282 415 G C 0.034 175.268 174.900 0.558 0.000 1.350 415 G CA -0.044 45.386 45.100 0.550 0.000 1.039 415 G HN 1.539 nan 8.290 nan 0.000 0.509 416 I N -3.349 117.483 120.570 0.436 0.000 2.894 416 I HA 0.775 4.943 4.170 -0.003 0.000 0.302 416 I C -1.106 175.140 176.117 0.216 0.000 1.188 416 I CA -1.482 60.024 61.300 0.343 0.000 1.014 416 I CB 2.389 40.432 38.000 0.071 0.000 1.242 416 I HN 0.757 nan 8.210 nan 0.000 0.430 417 W N 5.042 126.347 121.300 0.009 0.000 2.576 417 W HA 0.690 5.348 4.660 -0.003 0.000 0.360 417 W C -0.374 176.103 176.519 -0.071 0.000 1.109 417 W CA -1.380 55.879 57.345 -0.145 0.000 1.237 417 W CB 1.346 30.683 29.460 -0.204 0.000 1.369 417 W HN 0.480 nan 8.180 nan 0.000 0.609 418 M N 3.871 123.412 119.600 -0.098 0.000 2.639 418 M HA 0.241 4.719 4.480 -0.003 0.000 0.220 418 M C 1.077 177.206 176.300 -0.286 0.000 1.155 418 M CA 1.188 56.391 55.300 -0.162 0.000 1.003 418 M CB -0.800 31.805 32.600 0.009 0.000 1.725 418 M HN 0.934 nan 8.290 nan 0.000 0.489 419 G N 0.643 108.878 108.800 -0.941 0.000 2.553 419 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.242 419 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.242 419 G C -0.918 173.933 174.900 -0.082 0.000 1.277 419 G CA -0.636 43.897 45.100 -0.946 0.000 0.910 419 G HN 0.411 nan 8.290 nan 0.000 0.576 420 D N 2.425 122.877 120.400 0.086 0.000 2.483 420 D HA 0.352 4.990 4.640 -0.003 0.000 0.220 420 D C 1.098 177.365 176.300 -0.055 0.000 1.173 420 D CA -0.017 53.995 54.000 0.020 0.000 0.964 420 D CB -0.089 40.787 40.800 0.126 0.000 1.046 420 D HN 0.636 nan 8.370 nan 0.000 0.517 421 N N 0.746 119.475 118.700 0.048 0.000 2.431 421 N HA 0.278 5.016 4.740 -0.003 0.000 0.289 421 N C 0.004 175.522 175.510 0.013 0.000 1.277 421 N CA -0.348 52.674 53.050 -0.047 0.000 0.972 421 N CB 1.176 39.710 38.487 0.077 0.000 1.143 421 N HN -0.110 nan 8.380 nan 0.000 0.578 422 K N -1.083 119.337 120.400 0.034 0.000 2.443 422 K HA 0.314 4.632 4.320 -0.003 0.000 0.251 422 K C -0.776 175.680 176.600 -0.241 0.000 0.972 422 K CA -0.755 55.256 56.287 -0.459 0.000 0.833 422 K CB 1.708 33.177 32.500 -1.717 0.000 1.317 422 K HN 0.548 nan 8.250 nan 0.000 0.441 423 S N 1.775 117.381 115.700 -0.157 0.000 4.117 423 S HA 0.089 4.557 4.470 -0.003 0.000 0.191 423 S C -0.861 173.927 174.600 0.313 0.000 1.308 423 S CA -0.219 58.037 58.200 0.094 0.000 0.906 423 S CB -0.477 62.779 63.200 0.093 0.000 1.565 423 S HN 0.214 nan 8.310 nan 0.000 0.439 424 W N -0.281 121.092 121.300 0.123 0.000 2.785 424 W HA 0.371 5.030 4.660 -0.001 0.000 0.333 424 W C 0.104 176.673 176.519 0.084 0.000 1.062 424 W CA -2.493 54.898 57.345 0.075 0.000 1.233 424 W CB 0.060 29.448 29.460 -0.119 0.000 1.413 424 W HN 0.472 nan 8.180 nan 0.000 0.489 425 W N 0.902 122.374 121.300 0.288 0.000 2.350 425 W HA -0.227 4.431 4.660 -0.003 0.000 0.289 425 W C 2.467 179.094 176.519 0.181 0.000 1.215 425 W CA 2.460 59.903 57.345 0.164 0.000 1.236 425 W CB -0.954 28.581 29.460 0.125 0.000 1.130 425 W HN 0.345 nan 8.180 nan 0.000 0.541 426 S N -1.382 114.570 115.700 0.420 0.000 2.447 426 S HA -0.214 4.254 4.470 -0.003 0.000 0.233 426 S C 1.428 176.281 174.600 0.423 0.000 1.006 426 S CA 1.401 59.812 58.200 0.352 0.000 0.957 426 S CB -0.678 62.701 63.200 0.298 0.000 0.773 426 S HN 0.286 nan 8.310 nan 0.000 0.507 427 H N 1.137 120.401 119.070 0.323 0.000 2.547 427 H HA 0.339 4.894 4.556 -0.003 0.000 0.272 427 H C 1.760 177.170 175.328 0.138 0.000 0.989 427 H CA 0.242 56.467 56.048 0.294 0.000 1.214 427 H CB -0.412 29.588 29.762 0.397 0.000 1.389 427 H HN 0.452 nan 8.280 nan 0.000 0.577 428 I N -0.486 120.019 120.570 -0.109 0.000 2.202 428 I HA -0.242 3.926 4.170 -0.003 0.000 0.242 428 I C 2.236 178.291 176.117 -0.105 0.000 1.091 428 I CA 0.817 61.897 61.300 -0.366 0.000 1.368 428 I CB -0.140 37.557 38.000 -0.504 0.000 1.058 428 I HN 0.170 nan 8.210 nan 0.000 0.410 429 L N 0.497 121.655 121.223 -0.108 0.000 2.046 429 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 429 L C 2.248 179.062 176.870 -0.094 0.000 1.077 429 L CA 1.628 56.314 54.840 -0.256 0.000 0.747 429 L CB -0.617 41.168 42.059 -0.457 0.000 0.896 429 L HN 0.142 nan 8.230 nan 0.000 0.432 430 L N 0.083 121.326 121.223 0.033 0.000 2.012 430 L HA -0.284 4.054 4.340 -0.003 0.000 0.210 430 L C 2.298 179.181 176.870 0.022 0.000 1.073 430 L CA 2.348 57.219 54.840 0.052 0.000 0.748 430 L CB -1.114 41.008 42.059 0.105 0.000 0.891 430 L HN 0.611 nan 8.230 nan 0.000 0.431 431 N N -1.031 117.705 118.700 0.060 0.000 2.061 431 N HA -0.280 4.458 4.740 -0.003 0.000 0.193 431 N C 2.037 177.541 175.510 -0.010 0.000 1.030 431 N CA 1.624 54.716 53.050 0.069 0.000 0.856 431 N CB -0.187 38.418 38.487 0.197 0.000 1.023 431 N HN 0.390 nan 8.380 nan 0.000 0.424 432 L N 1.393 122.586 121.223 -0.050 0.000 2.027 432 L HA -0.099 4.240 4.340 -0.003 0.000 0.206 432 L C 2.066 178.850 176.870 -0.143 0.000 1.074 432 L CA 1.670 56.435 54.840 -0.125 0.000 0.745 432 L CB -0.320 41.666 42.059 -0.122 0.000 0.898 432 L HN 0.073 nan 8.230 nan 0.000 0.433 433 K N -1.065 119.276 120.400 -0.098 0.000 2.211 433 K HA -0.091 4.227 4.320 -0.003 0.000 0.203 433 K C 2.026 178.591 176.600 -0.058 0.000 1.050 433 K CA 1.516 57.756 56.287 -0.079 0.000 0.945 433 K CB -0.194 32.273 32.500 -0.056 0.000 0.732 433 K HN 0.381 nan 8.250 nan 0.000 0.451 434 M N 0.733 120.309 119.600 -0.041 0.000 2.296 434 M HA -0.111 4.367 4.480 -0.003 0.000 0.265 434 M C 1.905 178.197 176.300 -0.013 0.000 1.064 434 M CA 1.209 56.498 55.300 -0.017 0.000 1.109 434 M CB -0.252 32.346 32.600 -0.003 0.000 1.396 434 M HN 0.105 nan 8.290 nan 0.000 0.430 435 L N 0.357 121.544 121.223 -0.060 0.000 1.990 435 L HA -0.194 4.145 4.340 -0.003 0.000 0.213 435 L C -0.363 176.541 176.870 0.057 0.000 1.072 435 L CA 1.677 56.494 54.840 -0.039 0.000 0.755 435 L CB -2.324 39.536 42.059 -0.332 0.000 0.889 435 L HN 0.190 nan 8.230 nan 0.000 0.432 436 P HA -0.084 nan 4.420 nan 0.000 0.217 436 P C 1.608 178.928 177.300 0.033 0.000 1.151 436 P CA 1.380 64.496 63.100 0.026 0.000 0.828 436 P CB 0.071 31.706 31.700 -0.109 0.000 0.788 437 S N 0.483 116.192 115.700 0.015 0.000 2.368 437 S HA -0.102 4.366 4.470 -0.003 0.000 0.225 437 S C 2.086 176.743 174.600 0.096 0.000 1.030 437 S CA 1.069 59.293 58.200 0.039 0.000 0.999 437 S CB -1.227 61.978 63.200 0.009 0.000 0.844 437 S HN 0.119 nan 8.310 nan 0.000 0.459 438 L N 1.861 123.146 121.223 0.104 0.000 2.079 438 L HA -0.157 4.181 4.340 -0.003 0.000 0.210 438 L C 2.339 179.331 176.870 0.202 0.000 1.081 438 L CA 1.039 55.968 54.840 0.147 0.000 0.752 438 L CB -0.595 41.546 42.059 0.135 0.000 0.896 438 L HN 0.395 nan 8.230 nan 0.000 0.433 439 N N -0.187 118.624 118.700 0.185 0.000 2.188 439 N HA -0.167 4.571 4.740 -0.003 0.000 0.184 439 N C 1.883 177.492 175.510 0.164 0.000 1.018 439 N CA 1.349 54.504 53.050 0.175 0.000 0.858 439 N CB -0.103 38.508 38.487 0.207 0.000 0.989 439 N HN 0.384 nan 8.380 nan 0.000 0.426 440 M N -0.071 119.652 119.600 0.206 0.000 2.267 440 M HA -0.114 4.364 4.480 -0.003 0.000 0.263 440 M C 1.589 178.103 176.300 0.356 0.000 1.063 440 M CA 0.991 56.481 55.300 0.316 0.000 1.090 440 M CB -0.030 32.754 32.600 0.306 0.000 1.392 440 M HN 0.189 nan 8.290 nan 0.000 0.422 441 C N -0.118 119.318 119.300 0.225 0.000 2.855 441 C HA 0.449 4.907 4.460 -0.003 0.000 0.279 441 C C 1.685 176.494 174.990 -0.301 0.000 1.270 441 C CA 0.142 59.239 59.018 0.130 0.000 1.702 441 C CB -0.739 27.113 27.740 0.186 0.000 1.949 441 C HN 0.843 nan 8.230 nan 0.000 0.618 442 G N 0.489 109.117 108.800 -0.286 0.000 2.176 442 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.232 442 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.232 442 G C -0.126 174.565 174.900 -0.348 0.000 0.986 442 G CA -0.412 44.377 45.100 -0.520 0.000 0.643 442 G HN 0.443 nan 8.290 nan 0.000 0.522 443 F N 1.425 121.361 119.950 -0.024 0.000 2.384 443 F HA 0.619 5.145 4.527 -0.003 0.000 0.359 443 F C 1.721 177.589 175.800 0.113 0.000 1.143 443 F CA -0.379 57.671 58.000 0.084 0.000 1.216 443 F CB 0.769 39.778 39.000 0.015 0.000 1.512 443 F HN 0.009 nan 8.300 nan 0.000 0.573 444 M N 0.743 120.496 119.600 0.255 0.000 2.466 444 M HA -0.011 4.467 4.480 -0.003 0.000 0.265 444 M C 0.204 176.699 176.300 0.326 0.000 1.122 444 M CA 0.465 55.881 55.300 0.194 0.000 1.157 444 M CB 0.243 32.795 32.600 -0.080 0.000 1.352 444 M HN 0.338 nan 8.290 nan 0.000 0.464 445 Y N 2.006 122.527 120.300 0.369 0.000 2.616 445 Y HA 0.221 4.769 4.550 -0.003 0.000 0.350 445 Y C -0.077 175.905 175.900 0.137 0.000 1.119 445 Y CA 0.457 58.703 58.100 0.242 0.000 1.467 445 Y CB 0.143 38.773 38.460 0.285 0.000 1.287 445 Y HN -0.133 nan 8.280 nan 0.000 0.504 446 T N 2.679 117.054 114.554 -0.298 0.000 2.792 446 T HA 0.834 5.182 4.350 -0.003 0.000 0.303 446 T C -0.739 173.801 174.700 -0.267 0.000 1.310 446 T CA -0.058 61.915 62.100 -0.212 0.000 1.007 446 T CB 1.432 70.316 68.868 0.027 0.000 1.335 446 T HN 0.846 nan 8.240 nan 0.000 0.504 447 G N 0.217 108.911 108.800 -0.175 0.000 2.356 447 G HA2 0.698 4.656 3.960 -0.003 0.000 0.294 447 G HA3 0.698 4.656 3.960 -0.003 0.000 0.294 447 G C -1.530 173.359 174.900 -0.020 0.000 1.423 447 G CA 0.041 45.073 45.100 -0.114 0.000 0.806 447 G HN 1.026 nan 8.290 nan 0.000 0.527 448 A N -0.486 122.355 122.820 0.036 0.000 2.387 448 A HA 0.771 5.089 4.320 -0.003 0.000 0.303 448 A C -0.983 176.622 177.584 0.034 0.000 1.145 448 A CA -0.612 51.486 52.037 0.101 0.000 0.801 448 A CB 1.241 20.334 19.000 0.155 0.000 1.342 448 A HN 0.475 nan 8.150 nan 0.000 0.440 449 D N 1.677 122.112 120.400 0.059 0.000 2.363 449 D HA 0.319 4.958 4.640 -0.003 0.000 0.263 449 D C -0.158 175.962 176.300 -0.301 0.000 1.258 449 D CA 0.686 54.663 54.000 -0.040 0.000 0.907 449 D CB 0.213 41.086 40.800 0.122 0.000 1.107 449 D HN 0.365 nan 8.370 nan 0.000 0.495 450 L N 1.637 122.707 121.223 -0.254 0.000 2.410 450 L HA 0.318 4.656 4.340 -0.003 0.000 0.273 450 L C 1.749 178.364 176.870 -0.424 0.000 1.152 450 L CA -0.064 54.544 54.840 -0.387 0.000 0.855 450 L CB 0.683 42.767 42.059 0.041 0.000 1.129 450 L HN 0.688 nan 8.230 nan 0.000 0.463 451 G N 1.898 110.214 108.800 -0.806 0.000 2.241 451 G HA2 -0.065 3.894 3.960 -0.003 0.000 0.244 451 G HA3 -0.065 3.894 3.960 -0.003 0.000 0.244 451 G C 0.539 175.207 174.900 -0.387 0.000 0.998 451 G CA -0.085 44.818 45.100 -0.328 0.000 0.621 451 G HN 1.533 nan 8.290 nan 0.000 0.519 452 G N -1.468 106.940 108.800 -0.653 0.000 3.209 452 G HA2 0.223 4.181 3.960 -0.003 0.000 0.686 452 G HA3 0.223 4.181 3.960 -0.003 0.000 0.686 452 G C 0.137 174.983 174.900 -0.090 0.000 1.065 452 G CA 0.208 45.151 45.100 -0.263 0.000 0.812 452 G HN 1.542 nan 8.290 nan 0.000 0.573 453 F N 2.622 122.488 119.950 -0.139 0.000 2.060 453 F HA 0.301 4.826 4.527 -0.003 0.000 0.295 453 F C 1.833 177.592 175.800 -0.069 0.000 1.120 453 F CA 2.404 60.352 58.000 -0.086 0.000 1.205 453 F CB -0.366 38.655 39.000 0.036 0.000 0.986 453 F HN 0.833 nan 8.300 nan 0.000 0.470 454 G N 0.055 108.764 108.800 -0.151 0.000 2.451 454 G HA2 0.445 4.403 3.960 -0.003 0.000 0.303 454 G HA3 0.445 4.403 3.960 -0.003 0.000 0.303 454 G C -1.155 173.644 174.900 -0.168 0.000 1.166 454 G CA 0.094 45.053 45.100 -0.235 0.000 0.884 454 G HN 0.401 nan 8.290 nan 0.000 0.514 455 D N -1.001 119.332 120.400 -0.112 0.000 9.143 455 D HA -0.151 4.487 4.640 -0.003 0.000 0.348 455 D C -0.949 175.346 176.300 -0.009 0.000 2.867 455 D CA 0.701 54.693 54.000 -0.014 0.000 2.085 455 D CB -0.136 40.719 40.800 0.093 0.000 1.165 455 D HN 0.416 nan 8.370 nan 0.000 1.153 456 D N 0.221 120.655 120.400 0.057 0.000 2.233 456 D HA 0.332 4.970 4.640 -0.003 0.000 0.240 456 D C 0.273 176.645 176.300 0.120 0.000 1.074 456 D CA -0.048 53.992 54.000 0.067 0.000 0.838 456 D CB 1.400 42.243 40.800 0.072 0.000 1.124 456 D HN 0.157 nan 8.370 nan 0.000 0.475 457 T N 0.694 115.321 114.554 0.121 0.000 2.754 457 T HA 0.411 4.759 4.350 -0.003 0.000 0.286 457 T C 0.255 175.078 174.700 0.205 0.000 0.997 457 T CA -0.184 62.007 62.100 0.152 0.000 0.982 457 T CB 0.612 69.558 68.868 0.129 0.000 1.027 457 T HN 0.526 nan 8.240 nan 0.000 0.529 458 T N -0.251 114.410 114.554 0.178 0.000 2.930 458 T HA 0.447 4.795 4.350 -0.003 0.000 0.290 458 T C 1.170 175.860 174.700 -0.017 0.000 1.052 458 T CA -0.977 61.235 62.100 0.187 0.000 1.017 458 T CB 1.451 70.460 68.868 0.236 0.000 1.137 458 T HN 0.589 nan 8.240 nan 0.000 0.511 459 R N 0.704 121.132 120.500 -0.121 0.000 2.112 459 R HA -0.192 4.146 4.340 -0.003 0.000 0.242 459 R C 1.895 178.118 176.300 -0.128 0.000 1.137 459 R CA 2.722 58.582 56.100 -0.400 0.000 0.944 459 R CB -0.621 29.642 30.300 -0.063 0.000 0.857 459 R HN 0.896 nan 8.270 nan 0.000 0.435 460 D N 0.345 120.774 120.400 0.048 0.000 2.144 460 D HA -0.192 4.447 4.640 -0.003 0.000 0.200 460 D C 2.025 178.398 176.300 0.121 0.000 0.978 460 D CA 0.743 54.830 54.000 0.144 0.000 0.833 460 D CB -0.517 40.449 40.800 0.278 0.000 0.961 460 D HN 0.291 nan 8.370 nan 0.000 0.470 461 L N 0.316 121.555 121.223 0.026 0.000 2.017 461 L HA -0.060 4.279 4.340 -0.003 0.000 0.208 461 L C 2.354 179.116 176.870 -0.180 0.000 1.073 461 L CA 1.249 55.772 54.840 -0.529 0.000 0.745 461 L CB -1.000 40.782 42.059 -0.461 0.000 0.894 461 L HN 0.103 nan 8.230 nan 0.000 0.432 462 L N -0.910 120.294 121.223 -0.031 0.000 2.046 462 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 462 L C 2.336 179.261 176.870 0.092 0.000 1.077 462 L CA 1.766 56.661 54.840 0.092 0.000 0.747 462 L CB -0.614 41.484 42.059 0.065 0.000 0.896 462 L HN 0.303 nan 8.230 nan 0.000 0.432 463 L N -0.803 120.383 121.223 -0.062 0.000 2.042 463 L HA -0.208 4.130 4.340 -0.003 0.000 0.210 463 L C 2.798 179.644 176.870 -0.040 0.000 1.076 463 L CA 1.140 55.874 54.840 -0.176 0.000 0.749 463 L CB -0.562 41.298 42.059 -0.331 0.000 0.893 463 L HN 0.245 nan 8.230 nan 0.000 0.432 464 R N -0.907 119.577 120.500 -0.027 0.000 2.090 464 R HA -0.079 4.260 4.340 -0.003 0.000 0.228 464 R C 2.257 178.562 176.300 0.008 0.000 1.110 464 R CA 1.189 57.289 56.100 0.001 0.000 0.973 464 R CB -0.752 29.557 30.300 0.014 0.000 0.869 464 R HN 0.292 nan 8.270 nan 0.000 0.440 465 F N 1.376 121.290 119.950 -0.060 0.000 2.069 465 F HA -0.215 4.310 4.527 -0.003 0.000 0.298 465 F C 2.426 178.264 175.800 0.062 0.000 1.113 465 F CA 1.217 59.220 58.000 0.005 0.000 1.214 465 F CB -0.313 38.681 39.000 -0.010 0.000 0.978 465 F HN -0.085 nan 8.300 nan 0.000 0.474 466 L N -0.522 120.870 121.223 0.282 0.000 2.081 466 L HA -0.296 4.042 4.340 -0.003 0.000 0.212 466 L C 2.638 179.587 176.870 0.132 0.000 1.080 466 L CA 1.195 56.153 54.840 0.196 0.000 0.754 466 L CB -1.003 41.137 42.059 0.134 0.000 0.893 466 L HN 0.172 nan 8.230 nan 0.000 0.433 467 A N -0.426 122.462 122.820 0.112 0.000 2.015 467 A HA -0.170 4.149 4.320 -0.003 0.000 0.219 467 A C 2.163 179.879 177.584 0.219 0.000 1.163 467 A CA 1.344 53.451 52.037 0.117 0.000 0.646 467 A CB -0.442 18.633 19.000 0.123 0.000 0.806 467 A HN 0.338 nan 8.150 nan 0.000 0.448 468 L N -0.058 121.310 121.223 0.241 0.000 2.072 468 L HA 0.115 4.453 4.340 -0.003 0.000 0.205 468 L C 2.310 179.366 176.870 0.310 0.000 1.079 468 L CA 2.220 57.249 54.840 0.316 0.000 0.752 468 L CB -1.185 41.004 42.059 0.218 0.000 0.906 468 L HN 0.253 nan 8.230 nan 0.000 0.436 469 G N -0.818 108.124 108.800 0.238 0.000 2.450 469 G HA2 -0.211 3.748 3.960 -0.003 0.000 0.220 469 G HA3 -0.211 3.748 3.960 -0.003 0.000 0.220 469 G C 1.609 176.576 174.900 0.111 0.000 1.130 469 G CA 0.994 46.210 45.100 0.194 0.000 0.760 469 G HN 0.321 nan 8.290 nan 0.000 0.557 470 V N 0.287 120.188 119.914 -0.022 0.000 2.313 470 V HA -0.246 3.872 4.120 -0.003 0.000 0.253 470 V C 2.363 178.264 176.094 -0.321 0.000 1.070 470 V CA 1.986 64.108 62.300 -0.296 0.000 1.057 470 V CB -0.499 30.949 31.823 -0.626 0.000 0.653 470 V HN 0.422 nan 8.190 nan 0.000 0.450 471 F N -0.075 120.044 119.950 0.281 0.000 2.776 471 F HA 0.134 4.659 4.527 -0.003 0.000 0.300 471 F C 1.353 177.496 175.800 0.571 0.000 1.116 471 F CA 0.334 58.588 58.000 0.423 0.000 1.375 471 F CB -0.583 38.722 39.000 0.507 0.000 1.109 471 F HN 0.178 nan 8.300 nan 0.000 0.585 472 T N -2.403 112.445 114.554 0.490 0.000 2.767 472 T HA 0.285 4.633 4.350 -0.003 0.000 0.288 472 T C -1.957 172.755 174.700 0.021 0.000 0.963 472 T CA -2.210 60.120 62.100 0.384 0.000 1.019 472 T CB 1.978 70.986 68.868 0.232 0.000 0.923 472 T HN -0.242 nan 8.240 nan 0.000 0.468 473 P HA -0.077 nan 4.420 nan 0.000 0.216 473 P C 0.488 177.234 177.300 -0.923 0.000 1.157 473 P CA 0.520 63.200 63.100 -0.700 0.000 0.880 473 P CB 0.004 31.271 31.700 -0.723 0.000 0.791 474 L N -0.177 120.415 121.223 -1.052 0.000 2.315 474 L HA 0.294 4.632 4.340 -0.003 0.000 0.283 474 L C -0.144 176.505 176.870 -0.368 0.000 1.089 474 L CA 0.265 54.613 54.840 -0.819 0.000 0.833 474 L CB -0.283 41.196 42.059 -0.966 0.000 1.170 474 L HN -0.112 nan 8.230 nan 0.000 0.442 475 M N 7.127 126.594 119.600 -0.221 0.000 1.987 475 M HA 0.433 4.911 4.480 -0.003 0.000 0.298 475 M C -1.252 174.982 176.300 -0.110 0.000 0.892 475 M CA -0.431 54.837 55.300 -0.053 0.000 0.885 475 M CB 0.256 32.908 32.600 0.086 0.000 1.469 475 M HN 0.754 nan 8.290 nan 0.000 0.389 476 R N 2.904 123.294 120.500 -0.183 0.000 2.538 476 R HA 0.288 4.626 4.340 -0.003 0.000 0.292 476 R C -1.609 174.578 176.300 -0.189 0.000 1.008 476 R CA -0.495 55.401 56.100 -0.339 0.000 0.896 476 R CB 1.435 31.407 30.300 -0.547 0.000 1.187 476 R HN 0.587 nan 8.270 nan 0.000 0.440 477 D N 2.947 123.271 120.400 -0.126 0.000 2.339 477 D HA 0.144 4.782 4.640 -0.003 0.000 0.241 477 D C -1.291 175.023 176.300 0.024 0.000 1.183 477 D CA 0.258 54.290 54.000 0.053 0.000 0.859 477 D CB 0.660 41.646 40.800 0.309 0.000 1.067 477 D HN 0.569 nan 8.370 nan 0.000 0.484 478 H N 1.780 120.788 119.070 -0.104 0.000 2.928 478 H HA 0.760 5.315 4.556 -0.003 0.000 0.371 478 H C -1.772 173.605 175.328 0.082 0.000 1.186 478 H CA -0.627 55.377 56.048 -0.073 0.000 1.134 478 H CB 1.836 31.459 29.762 -0.232 0.000 1.824 478 H HN 0.398 nan 8.280 nan 0.000 0.554 479 A N 1.811 124.301 122.820 -0.549 0.000 2.589 479 A HA 0.731 5.049 4.320 -0.003 0.000 0.296 479 A C -1.069 176.187 177.584 -0.546 0.000 1.062 479 A CA -0.225 51.566 52.037 -0.411 0.000 0.686 479 A CB 0.925 19.778 19.000 -0.245 0.000 1.282 479 A HN 0.987 nan 8.150 nan 0.000 0.404 480 A N 0.894 123.164 122.820 -0.915 0.000 2.332 480 A HA 0.585 4.903 4.320 -0.003 0.000 0.258 480 A C 0.456 177.764 177.584 -0.460 0.000 1.087 480 A CA 0.176 51.763 52.037 -0.750 0.000 0.802 480 A CB -0.129 18.190 19.000 -1.135 0.000 1.042 480 A HN 1.115 nan 8.150 nan 0.000 0.489 481 E N 0.051 119.848 120.200 -0.672 0.000 2.398 481 E HA 0.407 4.756 4.350 -0.003 0.000 0.263 481 E C 0.871 177.153 176.600 -0.530 0.000 1.046 481 E CA -0.068 55.867 56.400 -0.774 0.000 0.908 481 E CB 0.241 29.131 29.700 -1.351 0.000 0.963 481 E HN 1.722 nan 8.360 nan 0.000 0.431 482 G N 2.192 110.774 108.800 -0.363 0.000 2.225 482 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.254 482 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.254 482 G C 0.451 175.237 174.900 -0.190 0.000 0.988 482 G CA 0.510 45.462 45.100 -0.246 0.000 0.625 482 G HN 1.055 nan 8.290 nan 0.000 0.527 483 T N -1.490 112.933 114.554 -0.217 0.000 2.849 483 T HA 0.595 4.944 4.350 -0.003 0.000 0.284 483 T C 0.559 175.188 174.700 -0.117 0.000 1.004 483 T CA 0.130 62.131 62.100 -0.164 0.000 1.021 483 T CB 1.807 70.549 68.868 -0.210 0.000 1.013 483 T HN 0.640 nan 8.240 nan 0.000 0.527 484 R N 0.871 121.330 120.500 -0.069 0.000 2.623 484 R HA 0.028 4.366 4.340 -0.003 0.000 0.271 484 R C -0.115 176.142 176.300 -0.071 0.000 1.043 484 R CA -0.013 56.057 56.100 -0.051 0.000 1.083 484 R CB 0.187 30.492 30.300 0.009 0.000 0.974 484 R HN 0.730 nan 8.270 nan 0.000 0.436 485 E N 2.307 122.439 120.200 -0.113 0.000 2.384 485 E HA -0.092 4.256 4.350 -0.003 0.000 0.266 485 E C 0.064 176.577 176.600 -0.144 0.000 1.012 485 E CA 0.270 56.590 56.400 -0.133 0.000 0.901 485 E CB 0.796 30.404 29.700 -0.153 0.000 0.967 485 E HN 0.585 nan 8.360 nan 0.000 0.435 486 Q N 1.258 121.028 119.800 -0.050 0.000 2.110 486 Q HA 0.180 4.519 4.340 -0.003 0.000 0.232 486 Q C -0.685 175.380 176.000 0.108 0.000 0.810 486 Q CA -0.343 55.532 55.803 0.119 0.000 1.083 486 Q CB 0.378 29.225 28.738 0.181 0.000 1.193 486 Q HN 0.306 nan 8.270 nan 0.000 0.471 487 E N 0.445 120.587 120.200 -0.097 0.000 2.437 487 E HA -0.007 4.341 4.350 -0.003 0.000 0.263 487 E C 0.466 176.851 176.600 -0.359 0.000 1.030 487 E CA 0.091 56.370 56.400 -0.202 0.000 0.934 487 E CB 0.621 29.869 29.700 -0.754 0.000 0.943 487 E HN 0.268 nan 8.360 nan 0.000 0.444 488 C N 1.522 120.645 119.300 -0.295 0.000 2.411 488 C HA -0.171 4.288 4.460 -0.003 0.000 0.279 488 C C 1.952 176.558 174.990 -0.640 0.000 1.288 488 C CA 0.893 59.560 59.018 -0.584 0.000 1.764 488 C CB -1.263 26.261 27.740 -0.360 0.000 1.974 488 C HN 0.846 nan 8.230 nan 0.000 0.498 489 Y N -0.163 119.876 120.300 -0.436 0.000 2.502 489 Y HA 0.173 4.722 4.550 -0.003 0.000 0.295 489 Y C 1.895 177.631 175.900 -0.273 0.000 1.193 489 Y CA 0.184 58.086 58.100 -0.329 0.000 1.295 489 Y CB -0.974 37.301 38.460 -0.308 0.000 1.059 489 Y HN 0.248 nan 8.280 nan 0.000 0.514 490 Q N 0.534 120.022 119.800 -0.520 0.000 2.365 490 Q HA 0.195 4.534 4.340 -0.003 0.000 0.203 490 Q C -1.013 174.514 176.000 -0.789 0.000 0.929 490 Q CA 0.279 55.688 55.803 -0.658 0.000 0.948 490 Q CB -0.063 28.120 28.738 -0.924 0.000 1.043 490 Q HN 0.470 nan 8.270 nan 0.000 0.505 491 F N 0.258 120.099 119.950 -0.181 0.000 2.620 491 F HA 0.273 4.798 4.527 -0.003 0.000 0.320 491 F C 0.317 176.129 175.800 0.021 0.000 1.069 491 F CA -1.556 56.406 58.000 -0.063 0.000 0.953 491 F CB 1.076 40.042 39.000 -0.057 0.000 1.322 491 F HN -0.221 nan 8.300 nan 0.000 0.479 492 E N -0.392 119.980 120.200 0.287 0.000 2.408 492 E HA 0.220 4.568 4.350 -0.003 0.000 0.259 492 E C -0.751 175.995 176.600 0.242 0.000 1.110 492 E CA -0.381 56.139 56.400 0.199 0.000 0.929 492 E CB -0.109 29.686 29.700 0.160 0.000 0.971 492 E HN 0.530 nan 8.360 nan 0.000 0.438 493 N N 0.261 119.067 118.700 0.175 0.000 2.708 493 N HA -0.208 4.530 4.740 -0.003 0.000 0.255 493 N C -0.161 175.495 175.510 0.243 0.000 1.046 493 N CA 0.311 53.462 53.050 0.168 0.000 0.715 493 N CB -1.217 37.351 38.487 0.136 0.000 0.895 493 N HN 0.499 nan 8.380 nan 0.000 0.545 494 I N 0.475 121.180 120.570 0.226 0.000 2.530 494 I HA -0.306 3.862 4.170 -0.003 0.000 0.257 494 I C 2.471 178.742 176.117 0.257 0.000 1.179 494 I CA 1.192 62.656 61.300 0.273 0.000 1.440 494 I CB -0.272 37.800 38.000 0.119 0.000 1.087 494 I HN 0.480 nan 8.210 nan 0.000 0.440 495 E N 1.071 121.366 120.200 0.159 0.000 2.171 495 E HA -0.291 4.057 4.350 -0.003 0.000 0.197 495 E C 1.083 177.733 176.600 0.084 0.000 0.997 495 E CA 1.740 58.203 56.400 0.105 0.000 0.810 495 E CB -0.607 29.135 29.700 0.069 0.000 0.738 495 E HN 0.515 nan 8.360 nan 0.000 0.467 496 D N 0.205 120.648 120.400 0.072 0.000 2.178 496 D HA -0.073 4.565 4.640 -0.003 0.000 0.202 496 D C 1.836 178.034 176.300 -0.171 0.000 0.974 496 D CA 0.813 54.768 54.000 -0.076 0.000 0.841 496 D CB -0.454 40.242 40.800 -0.172 0.000 0.953 496 D HN 0.263 nan 8.370 nan 0.000 0.478 497 F N 0.895 120.842 119.950 -0.006 0.000 2.163 497 F HA 0.022 4.547 4.527 -0.003 0.000 0.297 497 F C 2.580 178.353 175.800 -0.046 0.000 1.094 497 F CA 0.566 58.547 58.000 -0.031 0.000 1.290 497 F CB -0.249 38.736 39.000 -0.026 0.000 1.017 497 F HN -0.190 nan 8.300 nan 0.000 0.483 498 R N 0.372 120.962 120.500 0.150 0.000 2.096 498 R HA -0.185 4.153 4.340 -0.003 0.000 0.240 498 R C 2.302 178.617 176.300 0.026 0.000 1.139 498 R CA 1.997 58.139 56.100 0.070 0.000 0.952 498 R CB -0.489 29.856 30.300 0.074 0.000 0.854 498 R HN 0.188 nan 8.270 nan 0.000 0.436 499 S N -0.180 115.531 115.700 0.018 0.000 2.359 499 S HA -0.124 4.344 4.470 -0.003 0.000 0.224 499 S C 1.937 176.525 174.600 -0.019 0.000 1.035 499 S CA 1.467 59.670 58.200 0.005 0.000 1.018 499 S CB -0.166 63.035 63.200 0.002 0.000 0.876 499 S HN 0.173 nan 8.310 nan 0.000 0.448 500 V N 1.932 121.816 119.914 -0.049 0.000 2.379 500 V HA -0.087 4.031 4.120 -0.003 0.000 0.245 500 V C 2.031 178.081 176.094 -0.074 0.000 1.044 500 V CA 1.365 63.623 62.300 -0.070 0.000 1.036 500 V CB -0.587 31.178 31.823 -0.097 0.000 0.664 500 V HN 0.454 nan 8.190 nan 0.000 0.453 501 I N 0.419 120.958 120.570 -0.052 0.000 2.394 501 I HA -0.178 3.990 4.170 -0.003 0.000 0.251 501 I C 2.303 178.448 176.117 0.047 0.000 1.136 501 I CA 1.045 62.329 61.300 -0.028 0.000 1.425 501 I CB -0.532 37.389 38.000 -0.132 0.000 1.079 501 I HN 0.344 nan 8.210 nan 0.000 0.425 502 N N 1.475 120.173 118.700 -0.004 0.000 2.104 502 N HA -0.168 4.571 4.740 -0.003 0.000 0.190 502 N C 1.936 177.411 175.510 -0.059 0.000 1.024 502 N CA 1.692 54.746 53.050 0.007 0.000 0.853 502 N CB -0.382 38.109 38.487 0.008 0.000 1.008 502 N HN 0.363 nan 8.380 nan 0.000 0.424 503 A N 1.060 123.752 122.820 -0.214 0.000 1.908 503 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 503 A C 2.251 179.530 177.584 -0.508 0.000 1.181 503 A CA 1.828 53.473 52.037 -0.653 0.000 0.627 503 A CB -0.493 18.080 19.000 -0.712 0.000 0.818 503 A HN 0.259 nan 8.150 nan 0.000 0.445 504 R N -1.043 119.316 120.500 -0.236 0.000 2.080 504 R HA -0.182 4.157 4.340 -0.003 0.000 0.236 504 R C 1.756 178.007 176.300 -0.082 0.000 1.137 504 R CA 2.234 58.246 56.100 -0.146 0.000 0.943 504 R CB -1.119 29.171 30.300 -0.017 0.000 0.846 504 R HN 0.521 nan 8.270 nan 0.000 0.431 505 Y N 0.385 120.647 120.300 -0.063 0.000 2.293 505 Y HA -0.000 4.548 4.550 -0.003 0.000 0.291 505 Y C 2.295 178.190 175.900 -0.008 0.000 1.137 505 Y CA 1.601 59.700 58.100 -0.002 0.000 1.202 505 Y CB -0.083 38.388 38.460 0.019 0.000 0.990 505 Y HN 0.074 nan 8.280 nan 0.000 0.537 506 R N -0.377 120.163 120.500 0.067 0.000 2.148 506 R HA -0.074 4.265 4.340 -0.003 0.000 0.227 506 R C 1.553 177.890 176.300 0.062 0.000 1.103 506 R CA 1.135 57.271 56.100 0.059 0.000 0.983 506 R CB -0.321 30.010 30.300 0.051 0.000 0.874 506 R HN 0.344 nan 8.270 nan 0.000 0.451 507 L N -0.051 121.166 121.223 -0.009 0.000 2.592 507 L HA 0.035 4.373 4.340 -0.003 0.000 0.227 507 L C 1.943 178.896 176.870 0.138 0.000 1.127 507 L CA -0.147 54.754 54.840 0.102 0.000 0.884 507 L CB 0.226 42.333 42.059 0.080 0.000 1.065 507 L HN -0.061 nan 8.230 nan 0.000 0.457 508 V N 1.222 121.167 119.914 0.052 0.000 2.282 508 V HA -0.207 3.911 4.120 -0.003 0.000 0.249 508 V C -0.106 176.022 176.094 0.058 0.000 1.057 508 V CA 2.234 64.551 62.300 0.029 0.000 1.032 508 V CB -1.153 30.615 31.823 -0.091 0.000 0.645 508 V HN 0.352 nan 8.190 nan 0.000 0.447 509 P HA -0.195 nan 4.420 nan 0.000 0.215 509 P C 1.579 179.004 177.300 0.209 0.000 1.153 509 P CA 1.556 64.740 63.100 0.139 0.000 0.853 509 P CB -0.157 31.628 31.700 0.143 0.000 0.788 510 Y N 0.493 120.854 120.300 0.102 0.000 2.145 510 Y HA -0.182 4.366 4.550 -0.003 0.000 0.286 510 Y C 2.008 177.986 175.900 0.130 0.000 1.145 510 Y CA 1.517 59.667 58.100 0.083 0.000 1.148 510 Y CB -1.174 37.275 38.460 -0.019 0.000 0.981 510 Y HN -0.216 nan 8.280 nan 0.000 0.507 511 L N -1.286 119.902 121.223 -0.058 0.000 2.027 511 L HA -0.225 4.113 4.340 -0.003 0.000 0.206 511 L C 2.374 179.222 176.870 -0.036 0.000 1.074 511 L CA 1.814 56.650 54.840 -0.007 0.000 0.745 511 L CB -1.099 41.151 42.059 0.319 0.000 0.898 511 L HN 0.267 nan 8.230 nan 0.000 0.433 512 Y N 0.486 120.515 120.300 -0.452 0.000 2.165 512 Y HA -0.334 4.214 4.550 -0.003 0.000 0.286 512 Y C 3.012 178.722 175.900 -0.316 0.000 1.155 512 Y CA 1.694 59.304 58.100 -0.818 0.000 1.164 512 Y CB -0.352 37.668 38.460 -0.733 0.000 0.978 512 Y HN 0.163 nan 8.280 nan 0.000 0.513 513 S N -0.263 115.374 115.700 -0.106 0.000 2.356 513 S HA -0.199 4.269 4.470 -0.003 0.000 0.223 513 S C 1.975 176.488 174.600 -0.145 0.000 1.032 513 S CA 1.634 59.804 58.200 -0.050 0.000 1.005 513 S CB -0.406 62.923 63.200 0.215 0.000 0.867 513 S HN 0.567 nan 8.310 nan 0.000 0.449 514 E N 0.052 120.155 120.200 -0.163 0.000 2.110 514 E HA -0.116 4.232 4.350 -0.003 0.000 0.193 514 E C 1.704 178.290 176.600 -0.022 0.000 0.988 514 E CA 1.080 57.391 56.400 -0.148 0.000 0.804 514 E CB -0.682 28.788 29.700 -0.383 0.000 0.745 514 E HN 0.810 nan 8.360 nan 0.000 0.458 515 Y N 0.944 121.229 120.300 -0.026 0.000 2.097 515 Y HA -0.273 4.275 4.550 -0.003 0.000 0.282 515 Y C 2.297 178.013 175.900 -0.306 0.000 1.152 515 Y CA 1.874 59.949 58.100 -0.043 0.000 1.136 515 Y CB -0.051 38.372 38.460 -0.062 0.000 0.975 515 Y HN -0.042 nan 8.280 nan 0.000 0.498 516 M N 0.289 119.661 119.600 -0.381 0.000 2.086 516 M HA -0.198 4.281 4.480 -0.003 0.000 0.261 516 M C 1.977 177.904 176.300 -0.622 0.000 1.067 516 M CA 1.783 56.652 55.300 -0.718 0.000 1.116 516 M CB -1.115 30.636 32.600 -1.415 0.000 1.348 516 M HN 0.212 nan 8.290 nan 0.000 0.407 517 K N 0.521 120.650 120.400 -0.450 0.000 2.009 517 K HA -0.106 4.212 4.320 -0.003 0.000 0.210 517 K C 2.185 178.667 176.600 -0.196 0.000 1.049 517 K CA 1.771 57.925 56.287 -0.222 0.000 0.929 517 K CB -0.485 31.975 32.500 -0.066 0.000 0.714 517 K HN 0.321 nan 8.250 nan 0.000 0.440 518 A N 1.484 124.184 122.820 -0.200 0.000 1.865 518 A HA -0.185 4.133 4.320 -0.003 0.000 0.217 518 A C 2.420 179.853 177.584 -0.252 0.000 1.191 518 A CA 2.118 54.047 52.037 -0.180 0.000 0.623 518 A CB -1.019 17.893 19.000 -0.146 0.000 0.826 518 A HN 0.357 nan 8.150 nan 0.000 0.444 519 A N -0.456 122.130 122.820 -0.391 0.000 1.902 519 A HA -0.046 4.273 4.320 -0.003 0.000 0.217 519 A C 2.137 179.546 177.584 -0.291 0.000 1.181 519 A CA 1.581 53.390 52.037 -0.380 0.000 0.623 519 A CB -0.615 18.110 19.000 -0.459 0.000 0.818 519 A HN 0.483 nan 8.150 nan 0.000 0.443 520 L N -0.437 120.605 121.223 -0.301 0.000 2.291 520 L HA -0.050 4.288 4.340 -0.003 0.000 0.214 520 L C 1.173 177.958 176.870 -0.142 0.000 1.120 520 L CA 0.636 55.339 54.840 -0.229 0.000 0.799 520 L CB -0.294 41.636 42.059 -0.215 0.000 0.925 520 L HN 0.383 nan 8.230 nan 0.000 0.446 521 N N -0.668 117.950 118.700 -0.138 0.000 2.214 521 N HA -0.003 4.736 4.740 -0.003 0.000 0.214 521 N C -0.529 174.915 175.510 -0.110 0.000 1.132 521 N CA 0.132 53.120 53.050 -0.103 0.000 0.856 521 N CB 0.436 38.876 38.487 -0.079 0.000 1.020 521 N HN 0.076 nan 8.380 nan 0.000 0.509 522 D N 1.432 121.753 120.400 -0.132 0.000 2.689 522 D HA -0.174 4.464 4.640 -0.003 0.000 0.237 522 D C -0.462 175.782 176.300 -0.093 0.000 1.148 522 D CA 1.311 55.233 54.000 -0.130 0.000 0.656 522 D CB -0.735 39.982 40.800 -0.139 0.000 1.050 522 D HN 0.339 nan 8.370 nan 0.000 0.426 523 D N -0.910 119.446 120.400 -0.073 0.000 2.497 523 D HA 0.523 5.161 4.640 -0.003 0.000 0.243 523 D C 0.168 176.487 176.300 0.032 0.000 1.039 523 D CA -0.544 53.461 54.000 0.009 0.000 1.052 523 D CB 1.123 41.934 40.800 0.018 0.000 1.344 523 D HN -0.083 nan 8.370 nan 0.000 0.553 524 M N 1.656 121.336 119.600 0.133 0.000 2.264 524 M HA 0.187 4.666 4.480 -0.003 0.000 0.352 524 M C 0.181 176.537 176.300 0.093 0.000 1.173 524 M CA -0.610 54.771 55.300 0.136 0.000 1.075 524 M CB 1.959 34.686 32.600 0.212 0.000 1.621 524 M HN 0.523 nan 8.290 nan 0.000 0.457 525 Y N 2.492 122.744 120.300 -0.081 0.000 2.231 525 Y HA 0.183 4.731 4.550 -0.003 0.000 0.294 525 Y C -0.214 175.543 175.900 -0.238 0.000 1.120 525 Y CA 1.029 59.015 58.100 -0.190 0.000 1.141 525 Y CB 0.549 38.869 38.460 -0.233 0.000 1.022 525 Y HN 0.436 nan 8.280 nan 0.000 0.523 526 F N 1.789 121.866 119.950 0.212 0.000 2.425 526 F HA 0.498 5.023 4.527 -0.003 0.000 0.331 526 F C -0.498 175.289 175.800 -0.023 0.000 1.085 526 F CA -0.777 57.262 58.000 0.065 0.000 1.028 526 F CB 1.591 40.672 39.000 0.134 0.000 1.177 526 F HN -0.240 nan 8.300 nan 0.000 0.487 527 K N 2.982 123.449 120.400 0.111 0.000 2.464 527 K HA 0.454 4.773 4.320 -0.003 0.000 0.253 527 K C -2.899 173.579 176.600 -0.204 0.000 0.933 527 K CA -2.116 54.094 56.287 -0.129 0.000 0.801 527 K CB 2.127 34.526 32.500 -0.168 0.000 1.271 527 K HN 0.171 nan 8.250 nan 0.000 0.430 528 P HA 0.029 nan 4.420 nan 0.000 0.269 528 P C 0.440 177.660 177.300 -0.134 0.000 1.215 528 P CA -0.411 62.500 63.100 -0.315 0.000 0.780 528 P CB 0.498 31.913 31.700 -0.476 0.000 0.898 529 L N 2.353 123.595 121.223 0.031 0.000 2.081 529 L HA -0.159 4.179 4.340 -0.003 0.000 0.212 529 L C 2.528 179.546 176.870 0.247 0.000 1.080 529 L CA 2.540 57.494 54.840 0.191 0.000 0.754 529 L CB -1.641 40.547 42.059 0.215 0.000 0.893 529 L HN 0.591 nan 8.230 nan 0.000 0.433 530 G N -2.028 106.896 108.800 0.207 0.000 2.471 530 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.219 530 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.219 530 G C 1.373 176.473 174.900 0.332 0.000 1.125 530 G CA 0.161 45.435 45.100 0.289 0.000 0.775 530 G HN 0.253 nan 8.290 nan 0.000 0.548 531 F N 0.562 120.457 119.950 -0.091 0.000 2.234 531 F HA 0.050 4.576 4.527 -0.003 0.000 0.299 531 F C 2.575 178.220 175.800 -0.258 0.000 1.087 531 F CA 0.043 57.899 58.000 -0.239 0.000 1.340 531 F CB -0.402 38.287 39.000 -0.518 0.000 1.031 531 F HN 0.023 nan 8.300 nan 0.000 0.500 532 V N -2.639 117.228 119.914 -0.078 0.000 3.125 532 V HA -0.092 4.026 4.120 -0.003 0.000 0.249 532 V C -0.182 175.605 176.094 -0.511 0.000 1.113 532 V CA 0.749 62.836 62.300 -0.355 0.000 1.106 532 V CB -0.501 31.001 31.823 -0.535 0.000 0.768 532 V HN 0.173 nan 8.190 nan 0.000 0.468 533 Y N 0.729 121.075 120.300 0.078 0.000 2.495 533 Y HA 0.365 4.913 4.550 -0.003 0.000 0.362 533 Y C -1.530 174.428 175.900 0.097 0.000 0.956 533 Y CA -2.401 55.747 58.100 0.080 0.000 1.127 533 Y CB 0.306 38.815 38.460 0.081 0.000 1.173 533 Y HN 0.150 nan 8.280 nan 0.000 0.639 534 P HA -0.164 nan 4.420 nan 0.000 0.219 534 P C 0.339 177.723 177.300 0.140 0.000 1.146 534 P CA 1.574 64.765 63.100 0.153 0.000 0.808 534 P CB 0.577 32.339 31.700 0.103 0.000 0.779 535 D N -0.953 119.531 120.400 0.139 0.000 2.349 535 D HA 0.007 4.645 4.640 -0.003 0.000 0.214 535 D C 0.264 176.631 176.300 0.112 0.000 1.063 535 D CA 0.498 54.564 54.000 0.110 0.000 0.847 535 D CB -0.165 40.691 40.800 0.095 0.000 0.933 535 D HN 0.164 nan 8.370 nan 0.000 0.513 536 D N 1.100 121.587 120.400 0.145 0.000 2.412 536 D HA 0.052 4.691 4.640 -0.003 0.000 0.224 536 D C 1.118 177.470 176.300 0.088 0.000 1.093 536 D CA -0.326 53.749 54.000 0.125 0.000 0.850 536 D CB 0.905 41.806 40.800 0.168 0.000 1.046 536 D HN -0.273 nan 8.370 nan 0.000 0.507 537 K N 3.181 123.606 120.400 0.041 0.000 2.211 537 K HA -0.168 4.151 4.320 -0.003 0.000 0.204 537 K C 1.532 178.107 176.600 -0.042 0.000 1.047 537 K CA 0.850 57.143 56.287 0.010 0.000 0.935 537 K CB -0.017 32.481 32.500 -0.005 0.000 0.728 537 K HN 0.440 nan 8.250 nan 0.000 0.452 538 M N 0.759 120.294 119.600 -0.110 0.000 2.193 538 M HA 0.031 4.510 4.480 -0.003 0.000 0.265 538 M C 2.059 178.230 176.300 -0.216 0.000 1.071 538 M CA 1.302 56.433 55.300 -0.282 0.000 1.140 538 M CB -0.169 32.064 32.600 -0.612 0.000 1.369 538 M HN 0.073 nan 8.290 nan 0.000 0.423 539 A N 1.201 124.009 122.820 -0.019 0.000 1.883 539 A HA -0.137 4.181 4.320 -0.003 0.000 0.217 539 A C 2.160 179.817 177.584 0.121 0.000 1.186 539 A CA 1.998 54.121 52.037 0.144 0.000 0.624 539 A CB -1.549 17.585 19.000 0.224 0.000 0.822 539 A HN 0.815 nan 8.150 nan 0.000 0.444 540 I N -3.573 117.066 120.570 0.115 0.000 2.530 540 I HA -0.157 4.011 4.170 -0.003 0.000 0.257 540 I C 1.854 178.019 176.117 0.080 0.000 1.179 540 I CA 1.720 63.102 61.300 0.138 0.000 1.440 540 I CB -0.267 37.821 38.000 0.147 0.000 1.087 540 I HN 0.150 nan 8.210 nan 0.000 0.440 541 R N 0.625 121.137 120.500 0.020 0.000 2.397 541 R HA 0.353 4.691 4.340 -0.003 0.000 0.241 541 R C 0.018 176.310 176.300 -0.014 0.000 0.914 541 R CA -0.276 55.814 56.100 -0.015 0.000 1.071 541 R CB 0.879 31.153 30.300 -0.044 0.000 1.116 541 R HN 0.169 nan 8.270 nan 0.000 0.524 542 V N 1.572 121.493 119.914 0.011 0.000 2.572 542 V HA 0.010 4.128 4.120 -0.003 0.000 0.291 542 V C 0.984 177.093 176.094 0.025 0.000 1.039 542 V CA 0.745 63.061 62.300 0.026 0.000 1.055 542 V CB 1.352 33.217 31.823 0.069 0.000 0.969 542 V HN 0.299 nan 8.190 nan 0.000 0.482 543 E N 1.597 121.807 120.200 0.017 0.000 2.606 543 E HA 0.045 4.393 4.350 -0.003 0.000 0.224 543 E C -0.008 176.583 176.600 -0.015 0.000 0.930 543 E CA 0.235 56.633 56.400 -0.004 0.000 1.125 543 E CB 0.658 30.348 29.700 -0.016 0.000 1.123 543 E HN 0.967 nan 8.360 nan 0.000 0.522 544 D N 0.372 120.784 120.400 0.020 0.000 2.593 544 D HA 0.075 4.714 4.640 -0.003 0.000 0.241 544 D C 0.053 176.396 176.300 0.071 0.000 1.257 544 D CA -0.101 53.912 54.000 0.022 0.000 0.828 544 D CB 0.116 40.974 40.800 0.096 0.000 1.049 544 D HN -0.043 nan 8.370 nan 0.000 0.490 545 Q N -0.184 119.643 119.800 0.045 0.000 2.421 545 Q HA 0.703 5.042 4.340 -0.003 0.000 0.280 545 Q C -1.040 174.973 176.000 0.022 0.000 1.085 545 Q CA -0.828 55.003 55.803 0.047 0.000 0.807 545 Q CB 3.073 31.836 28.738 0.042 0.000 1.405 545 Q HN 0.058 nan 8.270 nan 0.000 0.419 546 L N 1.430 122.673 121.223 0.034 0.000 2.422 546 L HA 0.545 4.883 4.340 -0.003 0.000 0.264 546 L C -0.995 175.944 176.870 0.115 0.000 0.984 546 L CA -1.151 53.722 54.840 0.055 0.000 0.819 546 L CB 1.910 43.981 42.059 0.020 0.000 1.330 546 L HN 0.459 nan 8.230 nan 0.000 0.410 547 M N 3.668 123.332 119.600 0.107 0.000 2.235 547 M HA 0.401 4.879 4.480 -0.003 0.000 0.351 547 M C -0.556 175.802 176.300 0.096 0.000 1.178 547 M CA -0.098 55.257 55.300 0.092 0.000 1.143 547 M CB 1.005 33.629 32.600 0.041 0.000 1.530 547 M HN 0.431 nan 8.290 nan 0.000 0.461 548 L N 2.054 123.287 121.223 0.018 0.000 2.349 548 L HA 0.656 4.994 4.340 -0.003 0.000 0.278 548 L C 0.633 177.414 176.870 -0.148 0.000 0.996 548 L CA 0.168 54.889 54.840 -0.198 0.000 0.825 548 L CB 1.308 43.211 42.059 -0.261 0.000 1.243 548 L HN 0.960 nan 8.230 nan 0.000 0.412 549 G N 4.248 112.906 108.800 -0.236 0.000 2.574 549 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.286 549 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.286 549 G C 0.347 175.254 174.900 0.011 0.000 1.212 549 G CA 0.449 45.495 45.100 -0.089 0.000 0.979 549 G HN 0.744 nan 8.290 nan 0.000 0.557 550 N N 0.883 119.639 118.700 0.094 0.000 2.194 550 N HA 0.233 4.971 4.740 -0.003 0.000 0.231 550 N C 0.940 176.519 175.510 0.116 0.000 1.247 550 N CA 0.619 53.719 53.050 0.083 0.000 0.884 550 N CB 1.197 39.735 38.487 0.086 0.000 1.146 550 N HN 0.518 nan 8.380 nan 0.000 0.516 551 E N 0.446 120.742 120.200 0.159 0.000 2.367 551 E HA 0.270 4.618 4.350 -0.003 0.000 0.204 551 E C 0.832 177.491 176.600 0.098 0.000 0.840 551 E CA 0.290 56.770 56.400 0.134 0.000 1.051 551 E CB 1.056 30.830 29.700 0.122 0.000 1.051 551 E HN 0.388 nan 8.360 nan 0.000 0.509 552 I N -2.623 118.016 120.570 0.115 0.000 3.108 552 I HA 0.600 4.768 4.170 -0.003 0.000 0.312 552 I C -0.870 175.318 176.117 0.118 0.000 1.095 552 I CA -1.403 59.962 61.300 0.107 0.000 1.000 552 I CB 2.394 40.437 38.000 0.071 0.000 1.229 552 I HN -0.086 nan 8.210 nan 0.000 0.454 553 M N 4.890 124.584 119.600 0.155 0.000 2.457 553 M HA 0.648 5.127 4.480 -0.003 0.000 0.300 553 M C -1.583 174.817 176.300 0.166 0.000 1.141 553 M CA -0.799 54.590 55.300 0.149 0.000 0.901 553 M CB 2.465 35.141 32.600 0.125 0.000 1.687 553 M HN 0.766 nan 8.290 nan 0.000 0.449 554 I N 1.290 121.900 120.570 0.068 0.000 2.797 554 I HA 0.989 5.157 4.170 -0.003 0.000 0.307 554 I C -0.955 175.234 176.117 0.120 0.000 1.033 554 I CA -0.755 60.528 61.300 -0.029 0.000 1.071 554 I CB 2.325 40.103 38.000 -0.369 0.000 1.255 554 I HN 0.777 nan 8.210 nan 0.000 0.445 555 A N 4.367 127.299 122.820 0.186 0.000 3.044 555 A HA 0.547 4.865 4.320 -0.003 0.000 0.289 555 A C -2.895 174.831 177.584 0.235 0.000 1.236 555 A CA -0.843 51.332 52.037 0.229 0.000 0.871 555 A CB -0.162 19.025 19.000 0.312 0.000 1.424 555 A HN 0.593 nan 8.150 nan 0.000 0.564 556 P HA 0.331 nan 4.420 nan 0.000 0.275 556 P C 0.041 177.506 177.300 0.274 0.000 1.228 556 P CA 0.043 63.292 63.100 0.249 0.000 0.786 556 P CB 1.297 33.139 31.700 0.237 0.000 0.927 557 V N 4.069 124.097 119.914 0.191 0.000 2.555 557 V HA 0.015 4.133 4.120 -0.003 0.000 0.286 557 V C 0.573 176.794 176.094 0.212 0.000 1.044 557 V CA 0.394 62.753 62.300 0.098 0.000 1.026 557 V CB -0.490 31.374 31.823 0.070 0.000 0.981 557 V HN 0.647 nan 8.190 nan 0.000 0.480 558 Y N 1.294 121.705 120.300 0.185 0.000 2.738 558 Y HA 0.622 5.170 4.550 -0.003 0.000 0.249 558 Y C 0.142 176.264 175.900 0.370 0.000 1.153 558 Y CA -0.879 57.383 58.100 0.270 0.000 1.165 558 Y CB -0.029 38.517 38.460 0.143 0.000 1.235 558 Y HN 0.531 nan 8.280 nan 0.000 0.559 559 E N 1.841 122.040 120.200 -0.003 0.000 2.187 559 E HA 0.227 4.575 4.350 -0.003 0.000 0.268 559 E C -1.060 175.145 176.600 -0.658 0.000 0.896 559 E CA -1.060 55.204 56.400 -0.226 0.000 0.766 559 E CB 2.078 31.619 29.700 -0.265 0.000 1.142 559 E HN 0.340 nan 8.360 nan 0.000 0.408 560 Q N 2.413 121.426 119.800 -1.312 0.000 2.364 560 Q HA -0.029 4.309 4.340 -0.003 0.000 0.267 560 Q C -0.083 175.519 176.000 -0.664 0.000 0.999 560 Q CA 0.346 55.156 55.803 -1.656 0.000 0.886 560 Q CB 0.316 28.074 28.738 -1.632 0.000 1.243 560 Q HN 0.534 nan 8.270 nan 0.000 0.415 561 N N -0.460 117.984 118.700 -0.426 0.000 2.900 561 N HA -0.225 4.514 4.740 -0.003 0.000 0.240 561 N C -1.031 174.396 175.510 -0.139 0.000 0.953 561 N CA 1.132 54.063 53.050 -0.199 0.000 0.950 561 N CB -1.490 36.898 38.487 -0.165 0.000 1.102 561 N HN 0.616 nan 8.380 nan 0.000 0.593 562 A N 0.638 123.363 122.820 -0.159 0.000 2.388 562 A HA 0.398 4.716 4.320 -0.003 0.000 0.257 562 A C 1.185 178.756 177.584 -0.023 0.000 1.095 562 A CA -0.057 51.931 52.037 -0.082 0.000 0.791 562 A CB 0.434 19.372 19.000 -0.104 0.000 1.029 562 A HN 0.266 nan 8.150 nan 0.000 0.489 563 R N 1.457 121.968 120.500 0.019 0.000 2.507 563 R HA 0.344 4.682 4.340 -0.003 0.000 0.298 563 R C 0.567 176.898 176.300 0.051 0.000 0.999 563 R CA 0.528 56.653 56.100 0.041 0.000 1.082 563 R CB 0.426 30.756 30.300 0.049 0.000 1.246 563 R HN 0.961 nan 8.270 nan 0.000 0.553 564 G N 1.099 109.899 108.800 -0.000 0.000 2.315 564 G HA2 0.276 4.235 3.960 -0.003 0.000 0.294 564 G HA3 0.276 4.235 3.960 -0.003 0.000 0.294 564 G C -1.718 172.954 174.900 -0.380 0.000 1.300 564 G CA -1.072 43.892 45.100 -0.227 0.000 0.843 564 G HN 0.202 nan 8.290 nan 0.000 0.527 565 R N -1.763 118.227 120.500 -0.849 0.000 2.712 565 R HA 0.610 4.948 4.340 -0.003 0.000 0.272 565 R C -1.697 174.193 176.300 -0.683 0.000 1.032 565 R CA -1.129 54.639 56.100 -0.552 0.000 0.874 565 R CB 0.718 30.885 30.300 -0.222 0.000 1.256 565 R HN 0.498 nan 8.270 nan 0.000 0.468 566 Y N 0.502 120.758 120.300 -0.074 0.000 2.309 566 Y HA 0.482 5.030 4.550 -0.003 0.000 0.327 566 Y C 0.678 176.571 175.900 -0.012 0.000 1.172 566 Y CA -0.201 57.911 58.100 0.021 0.000 1.280 566 Y CB 1.702 40.229 38.460 0.111 0.000 1.234 566 Y HN 0.516 nan 8.280 nan 0.000 0.512 567 V N 0.049 120.050 119.914 0.145 0.000 3.078 567 V HA 0.574 4.692 4.120 -0.003 0.000 0.311 567 V C -1.908 174.242 176.094 0.093 0.000 1.138 567 V CA -1.303 61.026 62.300 0.048 0.000 1.007 567 V CB 2.124 33.860 31.823 -0.146 0.000 1.045 567 V HN 0.612 nan 8.190 nan 0.000 0.432 568 Y N 3.230 123.473 120.300 -0.094 0.000 2.328 568 Y HA 0.752 5.300 4.550 -0.003 0.000 0.336 568 Y C -0.906 174.879 175.900 -0.191 0.000 0.960 568 Y CA -1.335 56.700 58.100 -0.108 0.000 1.134 568 Y CB 1.683 40.087 38.460 -0.093 0.000 1.166 568 Y HN 0.757 nan 8.280 nan 0.000 0.464 569 L N 9.384 130.114 121.223 -0.821 0.000 2.262 569 L HA 0.367 4.705 4.340 -0.003 0.000 0.288 569 L C -2.036 174.195 176.870 -1.066 0.000 1.035 569 L CA -1.846 52.537 54.840 -0.761 0.000 0.820 569 L CB 1.559 43.367 42.059 -0.418 0.000 1.204 569 L HN 0.558 nan 8.230 nan 0.000 0.424 570 P HA -0.046 nan 4.420 nan 0.000 0.241 570 P C -0.212 176.764 177.300 -0.541 0.000 1.191 570 P CA 0.740 63.314 63.100 -0.877 0.000 0.771 570 P CB 0.364 31.274 31.700 -1.317 0.000 0.929 571 E N -2.188 117.772 120.200 -0.400 0.000 2.437 571 E HA 0.256 4.604 4.350 -0.003 0.000 0.280 571 E C -1.021 175.514 176.600 -0.108 0.000 1.044 571 E CA -1.113 55.196 56.400 -0.151 0.000 0.826 571 E CB 0.662 30.361 29.700 -0.002 0.000 1.358 571 E HN -0.191 nan 8.360 nan 0.000 0.459 572 E N 1.198 121.374 120.200 -0.039 0.000 2.452 572 E HA 0.048 4.396 4.350 -0.003 0.000 0.261 572 E C -0.763 175.877 176.600 0.067 0.000 0.987 572 E CA 0.721 57.132 56.400 0.019 0.000 0.926 572 E CB 0.496 30.223 29.700 0.046 0.000 0.934 572 E HN 0.354 nan 8.360 nan 0.000 0.452 573 M N 2.990 122.676 119.600 0.144 0.000 2.618 573 M HA 0.354 4.833 4.480 -0.003 0.000 0.281 573 M C -0.930 175.553 176.300 0.305 0.000 1.267 573 M CA -0.914 54.544 55.300 0.263 0.000 0.845 573 M CB 2.352 35.084 32.600 0.220 0.000 1.732 573 M HN 0.187 nan 8.290 nan 0.000 0.461 574 K N 1.493 122.070 120.400 0.295 0.000 2.281 574 K HA 0.371 4.690 4.320 -0.003 0.000 0.272 574 K C -1.207 175.494 176.600 0.168 0.000 1.048 574 K CA -0.391 55.970 56.287 0.122 0.000 0.898 574 K CB 1.088 33.530 32.500 -0.096 0.000 1.128 574 K HN 0.415 nan 8.250 nan 0.000 0.460 575 F N 5.599 125.540 119.950 -0.016 0.000 2.506 575 F HA 0.174 4.699 4.527 -0.003 0.000 0.371 575 F C -0.442 175.182 175.800 -0.293 0.000 1.078 575 F CA -0.666 57.181 58.000 -0.256 0.000 1.195 575 F CB 0.216 39.124 39.000 -0.153 0.000 1.099 575 F HN 0.297 nan 8.300 nan 0.000 0.548 576 I N 6.596 126.768 120.570 -0.664 0.000 2.509 576 I HA 0.383 4.551 4.170 -0.003 0.000 0.293 576 I C -0.671 175.005 176.117 -0.735 0.000 1.020 576 I CA -0.959 59.979 61.300 -0.604 0.000 1.088 576 I CB 1.995 39.780 38.000 -0.358 0.000 1.267 576 I HN 0.532 nan 8.210 nan 0.000 0.430 577 K N 5.373 125.379 120.400 -0.657 0.000 2.443 577 K HA 0.497 4.815 4.320 -0.003 0.000 0.252 577 K C -1.252 175.135 176.600 -0.355 0.000 0.933 577 K CA -0.602 55.428 56.287 -0.429 0.000 0.792 577 K CB 2.306 34.551 32.500 -0.425 0.000 1.185 577 K HN 0.158 nan 8.250 nan 0.000 0.425 578 F N 3.480 123.355 119.950 -0.125 0.000 2.471 578 F HA 0.155 4.680 4.527 -0.003 0.000 0.365 578 F C 0.675 176.428 175.800 -0.078 0.000 1.095 578 F CA -0.073 57.879 58.000 -0.080 0.000 1.174 578 F CB 0.386 39.361 39.000 -0.041 0.000 1.105 578 F HN 0.186 nan 8.300 nan 0.000 0.535 579 M N 6.123 125.738 119.600 0.025 0.000 2.359 579 M HA 0.236 4.714 4.480 -0.003 0.000 0.322 579 M C -1.351 174.967 176.300 0.030 0.000 1.166 579 M CA -2.464 52.834 55.300 -0.002 0.000 1.067 579 M CB 0.920 33.489 32.600 -0.051 0.000 1.523 579 M HN 0.222 nan 8.290 nan 0.000 0.467 580 P HA -0.086 nan 4.420 nan 0.000 0.229 580 P C 0.277 177.586 177.300 0.016 0.000 1.160 580 P CA 1.050 64.160 63.100 0.016 0.000 0.777 580 P CB -0.131 31.571 31.700 0.003 0.000 0.814 581 D N -1.033 119.371 120.400 0.007 0.000 2.336 581 D HA 0.096 4.734 4.640 -0.003 0.000 0.229 581 D C 1.452 177.757 176.300 0.009 0.000 1.061 581 D CA 0.479 54.481 54.000 0.004 0.000 0.875 581 D CB -0.821 39.975 40.800 -0.006 0.000 0.904 581 D HN 0.239 nan 8.370 nan 0.000 0.525 582 G N -0.126 108.689 108.800 0.026 0.000 2.195 582 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.246 582 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.246 582 G C 0.431 175.347 174.900 0.027 0.000 0.984 582 G CA 0.369 45.495 45.100 0.043 0.000 0.633 582 G HN 0.844 nan 8.290 nan 0.000 0.525 583 S N -0.363 115.329 115.700 -0.014 0.000 2.669 583 S HA 0.786 5.254 4.470 -0.003 0.000 0.270 583 S C 0.027 174.546 174.600 -0.136 0.000 1.225 583 S CA -0.573 57.588 58.200 -0.064 0.000 0.991 583 S CB 1.755 64.914 63.200 -0.068 0.000 0.987 583 S HN 0.684 nan 8.310 nan 0.000 0.552 584 I N 2.268 122.712 120.570 -0.211 0.000 2.410 584 I HA 0.281 4.449 4.170 -0.003 0.000 0.286 584 I C 0.184 176.121 176.117 -0.300 0.000 1.009 584 I CA -0.507 60.576 61.300 -0.363 0.000 1.111 584 I CB 1.981 39.684 38.000 -0.494 0.000 1.262 584 I HN 0.839 nan 8.210 nan 0.000 0.443 585 S N 5.001 120.512 115.700 -0.315 0.000 2.601 585 S HA 0.572 5.040 4.470 -0.003 0.000 0.271 585 S C -0.429 173.972 174.600 -0.331 0.000 1.305 585 S CA -0.620 57.413 58.200 -0.278 0.000 1.022 585 S CB 1.400 64.445 63.200 -0.259 0.000 0.940 585 S HN 0.610 nan 8.310 nan 0.000 0.525 586 E N 0.317 120.366 120.200 -0.252 0.000 2.308 586 E HA 0.471 4.819 4.350 -0.003 0.000 0.275 586 E C -1.349 175.163 176.600 -0.148 0.000 0.890 586 E CA -0.566 55.695 56.400 -0.232 0.000 0.754 586 E CB 2.220 31.796 29.700 -0.206 0.000 1.207 586 E HN 0.796 nan 8.360 nan 0.000 0.426 587 E N 2.255 122.400 120.200 -0.091 0.000 2.304 587 E HA 0.252 4.600 4.350 -0.003 0.000 0.277 587 E C -1.397 175.222 176.600 0.032 0.000 0.898 587 E CA -0.653 55.745 56.400 -0.003 0.000 0.764 587 E CB 2.040 31.787 29.700 0.079 0.000 1.216 587 E HN 0.228 nan 8.360 nan 0.000 0.419 588 V N 5.641 125.560 119.914 0.008 0.000 2.470 588 V HA 0.207 4.325 4.120 -0.003 0.000 0.276 588 V C 0.118 176.235 176.094 0.038 0.000 1.040 588 V CA 0.116 62.438 62.300 0.036 0.000 1.008 588 V CB 0.400 32.242 31.823 0.031 0.000 0.990 588 V HN 0.541 nan 8.190 nan 0.000 0.477 589 L N 5.150 126.388 121.223 0.025 0.000 2.346 589 L HA 0.551 4.889 4.340 -0.003 0.000 0.276 589 L C 0.380 177.236 176.870 -0.023 0.000 1.006 589 L CA -0.571 54.199 54.840 -0.116 0.000 0.817 589 L CB 1.939 43.737 42.059 -0.434 0.000 1.272 589 L HN 0.588 nan 8.230 nan 0.000 0.421 590 E N 1.873 122.116 120.200 0.072 0.000 2.369 590 E HA 0.125 4.473 4.350 -0.003 0.000 0.255 590 E C -0.315 176.364 176.600 0.132 0.000 1.172 590 E CA -0.657 55.809 56.400 0.110 0.000 0.932 590 E CB 0.916 30.684 29.700 0.114 0.000 1.040 590 E HN 0.335 nan 8.360 nan 0.000 0.454 591 K N 0.512 120.926 120.400 0.023 0.000 2.524 591 K HA 0.114 4.432 4.320 -0.003 0.000 0.279 591 K C 0.086 176.651 176.600 -0.058 0.000 0.993 591 K CA 0.976 57.217 56.287 -0.077 0.000 1.030 591 K CB -0.038 32.416 32.500 -0.077 0.000 0.891 591 K HN 0.692 nan 8.250 nan 0.000 0.488 592 G N 1.075 109.753 108.800 -0.204 0.000 2.331 592 G HA2 -0.124 3.835 3.960 -0.003 0.000 0.479 592 G HA3 -0.124 3.835 3.960 -0.003 0.000 0.479 592 G C -1.272 173.549 174.900 -0.133 0.000 1.262 592 G CA -0.569 44.476 45.100 -0.091 0.000 1.029 592 G HN 0.519 nan 8.290 nan 0.000 0.487 593 V N 2.270 122.129 119.914 -0.093 0.000 2.530 593 V HA 0.588 4.706 4.120 -0.003 0.000 0.282 593 V C 0.187 176.051 176.094 -0.382 0.000 1.048 593 V CA -0.121 62.145 62.300 -0.057 0.000 0.997 593 V CB 1.064 32.895 31.823 0.014 0.000 0.987 593 V HN 0.746 nan 8.190 nan 0.000 0.477 594 H N 2.808 121.927 119.070 0.080 0.000 2.895 594 H HA 0.353 4.907 4.556 -0.003 0.000 0.373 594 H C -1.543 173.859 175.328 0.124 0.000 1.174 594 H CA -0.543 55.546 56.048 0.067 0.000 1.144 594 H CB 2.347 32.086 29.762 -0.039 0.000 1.793 594 H HN 0.629 nan 8.280 nan 0.000 0.551 595 Y N 2.196 122.565 120.300 0.116 0.000 2.330 595 Y HA 0.377 4.926 4.550 -0.003 0.000 0.336 595 Y C -0.463 175.388 175.900 -0.082 0.000 1.036 595 Y CA -0.650 57.416 58.100 -0.057 0.000 1.125 595 Y CB 0.874 39.238 38.460 -0.160 0.000 1.194 595 Y HN 0.375 nan 8.280 nan 0.000 0.469 596 V N 2.334 121.842 119.914 -0.677 0.000 2.555 596 V HA 0.528 4.646 4.120 -0.003 0.000 0.302 596 V C -0.869 174.960 176.094 -0.442 0.000 1.038 596 V CA -1.009 60.979 62.300 -0.519 0.000 0.887 596 V CB 1.750 33.070 31.823 -0.839 0.000 0.991 596 V HN 0.660 nan 8.190 nan 0.000 0.434 597 D N 3.137 123.501 120.400 -0.061 0.000 2.312 597 D HA 0.562 5.200 4.640 -0.003 0.000 0.252 597 D C -0.445 175.924 176.300 0.115 0.000 1.150 597 D CA 0.149 54.177 54.000 0.047 0.000 0.870 597 D CB 1.822 42.696 40.800 0.123 0.000 1.153 597 D HN 0.555 nan 8.370 nan 0.000 0.457 598 V N 1.813 121.761 119.914 0.057 0.000 2.462 598 V HA 0.513 4.631 4.120 -0.003 0.000 0.288 598 V C 0.321 176.447 176.094 0.053 0.000 1.020 598 V CA -1.047 61.304 62.300 0.085 0.000 0.857 598 V CB 1.403 33.287 31.823 0.102 0.000 1.013 598 V HN 0.662 nan 8.190 nan 0.000 0.431 599 A N 3.751 126.597 122.820 0.044 0.000 2.313 599 A HA 0.620 4.938 4.320 -0.003 0.000 0.261 599 A C 1.242 178.842 177.584 0.027 0.000 1.090 599 A CA -0.357 51.698 52.037 0.031 0.000 0.807 599 A CB 0.442 19.454 19.000 0.019 0.000 1.055 599 A HN 0.883 nan 8.150 nan 0.000 0.492 600 L N 0.173 121.407 121.223 0.018 0.000 2.189 600 L HA -0.182 4.156 4.340 -0.003 0.000 0.214 600 L C 1.371 178.214 176.870 -0.044 0.000 1.097 600 L CA 1.889 56.731 54.840 0.003 0.000 0.764 600 L CB -0.304 41.752 42.059 -0.005 0.000 0.900 600 L HN 0.983 nan 8.230 nan 0.000 0.436 601 N N -1.085 117.589 118.700 -0.043 0.000 2.273 601 N HA 0.054 4.792 4.740 -0.003 0.000 0.231 601 N C -0.457 175.041 175.510 -0.021 0.000 1.134 601 N CA -0.130 52.881 53.050 -0.065 0.000 0.856 601 N CB 0.223 38.670 38.487 -0.066 0.000 1.068 601 N HN 0.282 nan 8.380 nan 0.000 0.510 602 E N -0.250 119.954 120.200 0.006 0.000 2.222 602 E HA 0.481 4.829 4.350 -0.003 0.000 0.267 602 E C -1.140 175.501 176.600 0.069 0.000 0.884 602 E CA -1.046 55.373 56.400 0.031 0.000 0.764 602 E CB 2.840 32.547 29.700 0.011 0.000 1.169 602 E HN -0.124 nan 8.360 nan 0.000 0.413 603 V N 4.483 124.470 119.914 0.122 0.000 2.378 603 V HA 0.391 4.509 4.120 -0.003 0.000 0.288 603 V C -2.236 174.000 176.094 0.236 0.000 1.016 603 V CA -1.628 60.786 62.300 0.189 0.000 0.840 603 V CB 1.284 33.202 31.823 0.158 0.000 0.994 603 V HN 0.573 nan 8.190 nan 0.000 0.431 604 P HA 0.786 nan 4.420 nan 0.000 0.292 604 P C -1.479 175.896 177.300 0.126 0.000 1.300 604 P CA -0.679 62.477 63.100 0.094 0.000 0.900 604 P CB 2.555 34.365 31.700 0.184 0.000 1.139 605 L N -1.595 119.565 121.223 -0.106 0.000 2.892 605 L HA 0.698 5.036 4.340 -0.003 0.000 0.269 605 L C -1.683 174.990 176.870 -0.328 0.000 1.058 605 L CA -0.906 53.877 54.840 -0.095 0.000 0.923 605 L CB 0.895 43.003 42.059 0.081 0.000 1.518 605 L HN 0.098 nan 8.230 nan 0.000 0.402 606 F N 1.556 121.565 119.950 0.097 0.000 2.518 606 F HA 0.696 5.221 4.527 -0.003 0.000 0.323 606 F C -0.324 175.514 175.800 0.063 0.000 1.129 606 F CA -0.759 57.303 58.000 0.103 0.000 0.920 606 F CB 1.996 41.051 39.000 0.091 0.000 1.160 606 F HN 0.264 nan 8.300 nan 0.000 0.440 607 I N 3.427 124.124 120.570 0.212 0.000 2.342 607 I HA 0.339 4.507 4.170 -0.003 0.000 0.291 607 I C 0.388 176.665 176.117 0.267 0.000 1.010 607 I CA -0.614 60.789 61.300 0.172 0.000 1.308 607 I CB 1.007 39.070 38.000 0.105 0.000 1.400 607 I HN 0.600 nan 8.210 nan 0.000 0.488 608 R N 2.968 123.586 120.500 0.196 0.000 2.643 608 R HA 0.110 4.449 4.340 -0.003 0.000 0.270 608 R C 0.568 176.888 176.300 0.034 0.000 1.061 608 R CA -0.254 55.931 56.100 0.142 0.000 1.107 608 R CB 0.442 30.807 30.300 0.108 0.000 0.999 608 R HN 0.669 nan 8.270 nan 0.000 0.460 609 S N 1.114 116.699 115.700 -0.191 0.000 2.599 609 S HA 0.029 4.497 4.470 -0.003 0.000 0.303 609 S C 1.282 175.569 174.600 -0.522 0.000 1.267 609 S CA 1.069 58.819 58.200 -0.751 0.000 1.055 609 S CB -0.036 62.916 63.200 -0.413 0.000 0.790 609 S HN 0.867 nan 8.310 nan 0.000 0.500 610 G N 3.661 112.042 108.800 -0.699 0.000 2.168 610 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.257 610 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.257 610 G C -0.015 174.877 174.900 -0.014 0.000 0.997 610 G CA 0.613 45.590 45.100 -0.204 0.000 0.708 610 G HN 0.700 nan 8.290 nan 0.000 0.520 611 K N -0.684 119.754 120.400 0.063 0.000 2.395 611 K HA 0.832 5.150 4.320 -0.003 0.000 0.245 611 K C 0.249 176.957 176.600 0.179 0.000 1.017 611 K CA 0.006 56.372 56.287 0.131 0.000 0.852 611 K CB 1.989 34.555 32.500 0.110 0.000 1.311 611 K HN 0.843 nan 8.250 nan 0.000 0.452 612 C N -1.014 118.354 119.300 0.114 0.000 3.241 612 C HA 0.850 5.308 4.460 -0.003 0.000 0.312 612 C C -0.678 174.238 174.990 -0.123 0.000 1.350 612 C CA -1.072 57.964 59.018 0.030 0.000 1.415 612 C CB 0.381 28.157 27.740 0.059 0.000 1.770 612 C HN 0.875 nan 8.230 nan 0.000 0.466 613 I N -1.267 119.153 120.570 -0.250 0.000 2.828 613 I HA 0.881 5.049 4.170 -0.003 0.000 0.302 613 I C -2.913 173.038 176.117 -0.277 0.000 1.101 613 I CA -2.379 58.611 61.300 -0.516 0.000 1.031 613 I CB 2.519 40.014 38.000 -0.842 0.000 1.231 613 I HN 0.559 nan 8.210 nan 0.000 0.427 614 P HA 0.334 nan 4.420 nan 0.000 0.286 614 P C -1.027 176.284 177.300 0.019 0.000 1.261 614 P CA -0.419 62.669 63.100 -0.021 0.000 0.821 614 P CB 2.186 33.942 31.700 0.094 0.000 1.013 615 V N 2.107 122.055 119.914 0.058 0.000 2.525 615 V HA 0.524 4.642 4.120 -0.003 0.000 0.299 615 V C 0.479 176.641 176.094 0.114 0.000 1.034 615 V CA -0.867 61.506 62.300 0.122 0.000 0.863 615 V CB 1.352 33.269 31.823 0.157 0.000 0.999 615 V HN 0.773 nan 8.190 nan 0.000 0.423 616 A N 3.906 126.800 122.820 0.124 0.000 2.287 616 A HA 0.676 4.994 4.320 -0.003 0.000 0.273 616 A C 0.306 177.955 177.584 0.110 0.000 1.091 616 A CA -0.423 51.677 52.037 0.104 0.000 0.817 616 A CB 0.294 19.355 19.000 0.101 0.000 1.069 616 A HN 0.748 nan 8.150 nan 0.000 0.492 617 E N 0.154 120.405 120.200 0.085 0.000 2.404 617 E HA 0.338 4.687 4.350 -0.003 0.000 0.261 617 E C 0.438 177.090 176.600 0.087 0.000 1.074 617 E CA 0.379 56.826 56.400 0.079 0.000 0.917 617 E CB 0.586 30.318 29.700 0.053 0.000 0.965 617 E HN 0.701 nan 8.360 nan 0.000 0.433 618 A N 1.246 124.114 122.820 0.079 0.000 2.488 618 A HA 0.474 4.792 4.320 -0.003 0.000 0.249 618 A C -0.027 177.590 177.584 0.054 0.000 1.083 618 A CA 0.384 52.466 52.037 0.075 0.000 0.768 618 A CB 0.177 19.207 19.000 0.050 0.000 1.017 618 A HN 0.551 nan 8.150 nan 0.000 0.496 619 A N 1.630 124.489 122.820 0.065 0.000 2.479 619 A HA 0.689 5.007 4.320 -0.003 0.000 0.296 619 A C 0.272 177.785 177.584 -0.118 0.000 1.121 619 A CA -0.507 51.545 52.037 0.024 0.000 0.743 619 A CB 0.910 19.959 19.000 0.082 0.000 1.323 619 A HN 0.799 nan 8.150 nan 0.000 0.415 620 E N -0.850 119.277 120.200 -0.122 0.000 2.474 620 E HA 0.144 4.492 4.350 -0.003 0.000 0.194 620 E C -0.049 176.403 176.600 -0.247 0.000 1.041 620 E CA 0.601 56.862 56.400 -0.230 0.000 0.874 620 E CB 0.129 29.788 29.700 -0.069 0.000 0.914 620 E HN 0.736 nan 8.360 nan 0.000 0.498 621 C N -3.857 115.412 119.300 -0.052 0.000 3.239 621 C HA 0.336 4.794 4.460 -0.003 0.000 0.317 621 C C 1.700 176.877 174.990 0.312 0.000 1.310 621 C CA -1.032 58.087 59.018 0.168 0.000 1.371 621 C CB 0.706 28.489 27.740 0.073 0.000 1.714 621 C HN -0.044 nan 8.230 nan 0.000 0.473 622 V N 1.715 121.841 119.914 0.353 0.000 2.282 622 V HA -0.247 3.872 4.120 -0.003 0.000 0.249 622 V C 2.802 178.948 176.094 0.086 0.000 1.057 622 V CA 2.706 65.117 62.300 0.184 0.000 1.032 622 V CB -0.791 31.089 31.823 0.095 0.000 0.645 622 V HN 1.077 nan 8.190 nan 0.000 0.447 623 K N 0.035 120.470 120.400 0.059 0.000 2.113 623 K HA -0.252 4.066 4.320 -0.003 0.000 0.208 623 K C 1.474 178.087 176.600 0.023 0.000 1.047 623 K CA 2.106 58.403 56.287 0.016 0.000 0.928 623 K CB -0.225 32.272 32.500 -0.006 0.000 0.716 623 K HN 0.453 nan 8.250 nan 0.000 0.446 624 D N 0.567 120.993 120.400 0.043 0.000 2.349 624 D HA 0.052 4.691 4.640 -0.003 0.000 0.224 624 D C 0.246 176.577 176.300 0.052 0.000 1.029 624 D CA 0.306 54.329 54.000 0.038 0.000 0.879 624 D CB -0.022 40.796 40.800 0.031 0.000 0.906 624 D HN 0.266 nan 8.370 nan 0.000 0.528 625 I N 1.617 122.231 120.570 0.073 0.000 2.668 625 I HA -0.087 4.081 4.170 -0.003 0.000 0.285 625 I C 0.607 176.755 176.117 0.051 0.000 1.168 625 I CA 0.008 61.355 61.300 0.079 0.000 1.424 625 I CB 0.340 38.394 38.000 0.090 0.000 1.377 625 I HN -0.234 nan 8.210 nan 0.000 0.560 626 D N 5.539 125.970 120.400 0.051 0.000 2.380 626 D HA 0.079 4.718 4.640 -0.003 0.000 0.230 626 D C 0.932 177.260 176.300 0.047 0.000 1.154 626 D CA -0.410 53.614 54.000 0.040 0.000 0.859 626 D CB 0.897 41.718 40.800 0.035 0.000 1.045 626 D HN 0.617 nan 8.370 nan 0.000 0.495 627 T N 0.389 114.969 114.554 0.042 0.000 3.105 627 T HA 0.117 4.465 4.350 -0.003 0.000 0.253 627 T C 1.061 175.790 174.700 0.049 0.000 1.047 627 T CA -0.234 61.898 62.100 0.053 0.000 0.944 627 T CB 0.251 69.150 68.868 0.052 0.000 1.016 627 T HN 0.233 nan 8.240 nan 0.000 0.544 628 E N 2.523 122.746 120.200 0.038 0.000 2.051 628 E HA 0.045 4.394 4.350 -0.003 0.000 0.189 628 E C 0.295 176.917 176.600 0.037 0.000 0.979 628 E CA 0.699 57.118 56.400 0.033 0.000 0.803 628 E CB 0.023 29.737 29.700 0.023 0.000 0.761 628 E HN 0.507 nan 8.360 nan 0.000 0.451 629 N N 0.998 119.721 118.700 0.038 0.000 3.012 629 N HA 0.239 4.977 4.740 -0.003 0.000 0.270 629 N C -0.501 175.034 175.510 0.043 0.000 1.469 629 N CA 0.065 53.136 53.050 0.036 0.000 0.928 629 N CB 0.882 39.385 38.487 0.027 0.000 1.219 629 N HN 0.057 nan 8.380 nan 0.000 0.492 630 M N 0.936 120.567 119.600 0.052 0.000 2.300 630 M HA 0.208 4.686 4.480 -0.003 0.000 0.348 630 M C 0.652 176.980 176.300 0.046 0.000 1.151 630 M CA -0.712 54.623 55.300 0.059 0.000 1.046 630 M CB 1.808 34.455 32.600 0.078 0.000 1.647 630 M HN 0.219 nan 8.290 nan 0.000 0.451 631 Q N 2.822 122.644 119.800 0.036 0.000 2.306 631 Q HA 0.623 4.961 4.340 -0.003 0.000 0.241 631 Q C -1.516 174.490 176.000 0.010 0.000 0.948 631 Q CA -0.456 55.357 55.803 0.016 0.000 0.886 631 Q CB 1.042 29.780 28.738 -0.001 0.000 1.227 631 Q HN 0.679 nan 8.270 nan 0.000 0.457 632 L N 2.701 123.924 121.223 0.000 0.000 2.296 632 L HA 0.487 4.825 4.340 -0.003 0.000 0.286 632 L C -0.622 176.222 176.870 -0.044 0.000 1.023 632 L CA -0.922 53.911 54.840 -0.010 0.000 0.812 632 L CB 1.349 43.421 42.059 0.022 0.000 1.223 632 L HN 0.633 nan 8.230 nan 0.000 0.421 633 I N 2.396 122.920 120.570 -0.076 0.000 2.433 633 I HA 0.811 4.979 4.170 -0.003 0.000 0.292 633 I C 0.608 176.665 176.117 -0.101 0.000 1.001 633 I CA -0.178 61.056 61.300 -0.111 0.000 1.119 633 I CB 1.092 39.001 38.000 -0.151 0.000 1.289 633 I HN 0.824 nan 8.210 nan 0.000 0.438 634 G N 5.718 114.446 108.800 -0.120 0.000 2.240 634 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.199 634 G HA3 -0.059 3.899 3.960 -0.003 0.000 0.199 634 G C -1.621 173.177 174.900 -0.169 0.000 1.342 634 G CA -0.779 44.261 45.100 -0.099 0.000 1.145 634 G HN 0.317 nan 8.290 nan 0.000 0.477 635 Y N 1.479 121.776 120.300 -0.004 0.000 2.304 635 Y HA 0.591 5.139 4.550 -0.003 0.000 0.328 635 Y C 0.845 176.751 175.900 0.011 0.000 1.123 635 Y CA -0.104 58.001 58.100 0.007 0.000 1.218 635 Y CB 1.419 39.890 38.460 0.018 0.000 1.207 635 Y HN 0.546 nan 8.280 nan 0.000 0.495 636 E N 1.102 121.372 120.200 0.116 0.000 2.413 636 E HA 0.263 4.611 4.350 -0.003 0.000 0.263 636 E C 0.931 177.592 176.600 0.101 0.000 1.015 636 E CA 1.419 57.866 56.400 0.079 0.000 0.916 636 E CB 0.369 30.099 29.700 0.049 0.000 0.947 636 E HN 0.785 nan 8.360 nan 0.000 0.440 637 G N 2.533 111.377 108.800 0.074 0.000 2.184 637 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.264 637 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.264 637 G C 0.263 175.208 174.900 0.075 0.000 0.975 637 G CA 0.632 45.772 45.100 0.066 0.000 0.642 637 G HN 0.822 nan 8.290 nan 0.000 0.536 638 S N -0.595 115.163 115.700 0.096 0.000 2.687 638 S HA 0.856 5.324 4.470 -0.003 0.000 0.283 638 S C 0.061 174.724 174.600 0.105 0.000 1.170 638 S CA 0.594 58.855 58.200 0.101 0.000 1.008 638 S CB 2.314 65.592 63.200 0.130 0.000 1.026 638 S HN 1.876 nan 8.310 nan 0.000 0.541 639 S N 0.511 116.280 115.700 0.115 0.000 2.599 639 S HA 0.690 5.158 4.470 -0.003 0.000 0.287 639 S C -1.505 173.217 174.600 0.205 0.000 1.105 639 S CA -0.743 57.536 58.200 0.131 0.000 0.899 639 S CB 1.324 64.574 63.200 0.084 0.000 1.100 639 S HN 1.009 nan 8.310 nan 0.000 0.482 640 Y N 0.871 121.218 120.300 0.079 0.000 2.442 640 Y HA 0.558 5.106 4.550 -0.003 0.000 0.344 640 Y C -0.756 175.214 175.900 0.115 0.000 0.976 640 Y CA -0.445 57.718 58.100 0.104 0.000 1.040 640 Y CB 2.197 40.729 38.460 0.120 0.000 1.228 640 Y HN 0.793 nan 8.280 nan 0.000 0.451 641 T N 7.987 122.125 114.554 -0.693 0.000 2.762 641 T HA 0.270 4.618 4.350 -0.003 0.000 0.303 641 T C -0.792 173.485 174.700 -0.705 0.000 0.977 641 T CA -0.300 61.518 62.100 -0.468 0.000 0.961 641 T CB -0.099 68.656 68.868 -0.188 0.000 0.944 641 T HN 0.536 nan 8.240 nan 0.000 0.481 642 L N 5.360 126.410 121.223 -0.288 0.000 2.281 642 L HA 0.417 4.755 4.340 -0.003 0.000 0.285 642 L C -0.581 176.298 176.870 0.014 0.000 1.074 642 L CA -0.665 54.173 54.840 -0.004 0.000 0.817 642 L CB 0.087 42.267 42.059 0.202 0.000 1.168 642 L HN 0.616 nan 8.230 nan 0.000 0.434 643 Y N 5.129 125.368 120.300 -0.101 0.000 2.336 643 Y HA 0.471 5.019 4.550 -0.003 0.000 0.335 643 Y C -0.226 175.604 175.900 -0.116 0.000 1.046 643 Y CA -0.074 57.864 58.100 -0.270 0.000 1.198 643 Y CB 0.734 38.978 38.460 -0.360 0.000 1.182 643 Y HN 0.765 nan 8.280 nan 0.000 0.502 644 E N 5.152 125.082 120.200 -0.449 0.000 2.321 644 E HA 0.251 4.600 4.350 -0.003 0.000 0.281 644 E C -1.957 174.465 176.600 -0.298 0.000 0.910 644 E CA -0.747 55.584 56.400 -0.115 0.000 0.770 644 E CB 1.288 30.964 29.700 -0.041 0.000 1.225 644 E HN 0.805 nan 8.360 nan 0.000 0.417 645 D N 1.719 122.120 120.400 0.002 0.000 2.837 645 D HA 0.146 4.784 4.640 -0.003 0.000 0.294 645 D C 0.446 176.773 176.300 0.045 0.000 1.158 645 D CA -0.397 53.602 54.000 -0.002 0.000 1.073 645 D CB 0.062 40.929 40.800 0.110 0.000 1.419 645 D HN 0.408 nan 8.370 nan 0.000 0.584 646 D N -1.584 118.843 120.400 0.044 0.000 2.363 646 D HA 0.115 4.754 4.640 -0.003 0.000 0.220 646 D C 1.649 177.930 176.300 -0.031 0.000 0.994 646 D CA 0.881 54.888 54.000 0.011 0.000 0.890 646 D CB -0.534 40.295 40.800 0.048 0.000 0.906 646 D HN 0.866 nan 8.370 nan 0.000 0.530 647 G N 0.285 109.097 108.800 0.021 0.000 2.175 647 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.265 647 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.265 647 G C 0.916 175.762 174.900 -0.091 0.000 0.979 647 G CA 0.844 45.921 45.100 -0.038 0.000 0.663 647 G HN 0.501 nan 8.290 nan 0.000 0.533 648 I N -1.509 118.968 120.570 -0.156 0.000 3.673 648 I HA 0.263 4.432 4.170 -0.003 0.000 0.281 648 I C 1.490 177.362 176.117 -0.407 0.000 1.182 648 I CA 0.037 61.122 61.300 -0.358 0.000 1.391 648 I CB 0.091 37.742 38.000 -0.582 0.000 1.383 648 I HN 0.222 nan 8.210 nan 0.000 0.456 649 H N 0.258 119.296 119.070 -0.053 0.000 2.889 649 H HA 0.355 4.910 4.556 -0.003 0.000 0.279 649 H C -0.142 175.079 175.328 -0.178 0.000 1.553 649 H CA -0.640 55.350 56.048 -0.096 0.000 1.593 649 H CB 0.777 30.480 29.762 -0.097 0.000 1.718 649 H HN -0.181 nan 8.280 nan 0.000 0.901 650 K N 0.398 120.701 120.400 -0.162 0.000 2.699 650 K HA 0.086 4.404 4.320 -0.003 0.000 0.210 650 K C -0.614 175.466 176.600 -0.868 0.000 1.076 650 K CA -0.031 55.837 56.287 -0.698 0.000 1.109 650 K CB 0.481 32.760 32.500 -0.369 0.000 0.862 650 K HN 0.355 nan 8.250 nan 0.000 0.470 651 D N 0.358 120.474 120.400 -0.473 0.000 2.619 651 D HA 0.025 4.664 4.640 -0.003 0.000 0.224 651 D C 0.132 176.361 176.300 -0.118 0.000 1.133 651 D CA -0.211 53.637 54.000 -0.253 0.000 1.017 651 D CB 0.162 40.896 40.800 -0.110 0.000 1.077 651 D HN 0.131 nan 8.370 nan 0.000 0.503 652 Y N -0.103 120.250 120.300 0.088 0.000 2.420 652 Y HA 0.046 4.595 4.550 -0.003 0.000 0.292 652 Y C 2.053 178.052 175.900 0.165 0.000 1.119 652 Y CA 0.058 58.246 58.100 0.147 0.000 1.229 652 Y CB -0.051 38.469 38.460 0.101 0.000 1.026 652 Y HN 0.260 nan 8.280 nan 0.000 0.554 653 D N 0.319 120.865 120.400 0.243 0.000 2.312 653 D HA -0.068 4.570 4.640 -0.003 0.000 0.211 653 D C 0.128 176.545 176.300 0.195 0.000 0.964 653 D CA 0.473 54.596 54.000 0.206 0.000 0.877 653 D CB 0.155 41.029 40.800 0.124 0.000 0.924 653 D HN 0.056 nan 8.370 nan 0.000 0.515 654 K N 1.058 121.542 120.400 0.141 0.000 2.350 654 K HA -0.005 4.313 4.320 -0.003 0.000 0.279 654 K C 1.429 178.118 176.600 0.149 0.000 1.027 654 K CA -0.110 56.234 56.287 0.095 0.000 0.969 654 K CB 0.839 33.356 32.500 0.027 0.000 0.954 654 K HN 0.198 nan 8.250 nan 0.000 0.474 655 K N 1.191 121.665 120.400 0.123 0.000 2.211 655 K HA -0.190 4.129 4.320 -0.003 0.000 0.204 655 K C 0.698 177.369 176.600 0.118 0.000 1.047 655 K CA 1.507 57.881 56.287 0.144 0.000 0.935 655 K CB 0.050 32.585 32.500 0.059 0.000 0.728 655 K HN 0.333 nan 8.250 nan 0.000 0.452 656 E N 1.054 121.275 120.200 0.035 0.000 2.338 656 E HA -0.068 4.280 4.350 -0.003 0.000 0.197 656 E C 1.229 177.765 176.600 -0.107 0.000 1.007 656 E CA 0.686 57.074 56.400 -0.020 0.000 0.849 656 E CB -0.093 29.588 29.700 -0.031 0.000 0.774 656 E HN 0.387 nan 8.360 nan 0.000 0.506 657 N N -0.311 118.266 118.700 -0.205 0.000 2.512 657 N HA -0.080 4.658 4.740 -0.003 0.000 0.183 657 N C -0.544 174.504 175.510 -0.771 0.000 1.073 657 N CA 0.658 53.334 53.050 -0.624 0.000 0.911 657 N CB 0.128 38.027 38.487 -0.980 0.000 0.964 657 N HN 0.235 nan 8.380 nan 0.000 0.447 658 Y N 0.363 120.547 120.300 -0.194 0.000 2.393 658 Y HA 0.449 4.998 4.550 -0.003 0.000 0.341 658 Y C 0.295 176.148 175.900 -0.078 0.000 0.988 658 Y CA -1.196 56.832 58.100 -0.119 0.000 1.078 658 Y CB 1.447 39.868 38.460 -0.066 0.000 1.203 658 Y HN -0.124 nan 8.280 nan 0.000 0.453 659 R N 0.471 121.015 120.500 0.074 0.000 2.604 659 R HA 0.771 5.109 4.340 -0.003 0.000 0.281 659 R C -2.139 174.186 176.300 0.042 0.000 1.020 659 R CA -1.057 55.075 56.100 0.053 0.000 0.899 659 R CB 1.270 31.590 30.300 0.034 0.000 1.205 659 R HN 0.365 nan 8.270 nan 0.000 0.450 660 V N 4.487 124.422 119.914 0.036 0.000 2.455 660 V HA 0.236 4.354 4.120 -0.003 0.000 0.273 660 V C 0.176 176.306 176.094 0.060 0.000 1.045 660 V CA -0.358 61.960 62.300 0.030 0.000 0.976 660 V CB 0.616 32.452 31.823 0.020 0.000 0.993 660 V HN 0.533 nan 8.190 nan 0.000 0.475 661 L N 4.714 125.995 121.223 0.097 0.000 2.322 661 L HA 0.667 5.005 4.340 -0.003 0.000 0.279 661 L C 0.146 177.086 176.870 0.117 0.000 1.036 661 L CA -0.233 54.679 54.840 0.120 0.000 0.807 661 L CB 1.754 43.920 42.059 0.178 0.000 1.226 661 L HN 0.528 nan 8.230 nan 0.000 0.433 662 T N 1.802 116.409 114.554 0.089 0.000 2.881 662 T HA 0.294 4.642 4.350 -0.003 0.000 0.291 662 T C -0.266 174.474 174.700 0.067 0.000 0.990 662 T CA -0.697 61.449 62.100 0.077 0.000 0.976 662 T CB 2.048 70.950 68.868 0.057 0.000 0.970 662 T HN 0.456 nan 8.240 nan 0.000 0.438 663 K N 0.000 120.442 120.400 0.070 0.000 2.780 663 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 663 K CA 0.000 56.318 56.287 0.051 0.000 0.838 663 K CB 0.000 32.531 32.500 0.051 0.000 1.064 663 K HN 0.000 nan 8.250 nan 0.000 0.543