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_A 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 0.000 177.596 177.584 0.019 0.000 1.274 0 A CA 0.000 52.041 52.037 0.006 0.000 0.836 0 A CB 0.000 19.000 19.000 0.000 0.000 0.831 1 M N 0.941 120.558 119.600 0.029 0.000 2.563 1 M HA 0.358 5.248 4.480 0.684 0.000 0.231 1 M C -0.480 175.868 176.300 0.079 0.000 1.136 1 M CA 1.032 56.361 55.300 0.050 0.000 1.026 1 M CB -0.155 32.470 32.600 0.042 0.000 1.597 1 M HN 0.338 nan 8.290 nan 0.000 0.495 2 I N 0.427 121.044 120.570 0.079 0.000 2.436 2 I HA 0.384 4.964 4.170 0.684 0.000 0.289 2 I C -0.303 175.872 176.117 0.097 0.000 1.010 2 I CA -0.652 60.724 61.300 0.127 0.000 1.098 2 I CB 1.912 40.002 38.000 0.151 0.000 1.266 2 I HN 0.083 nan 8.210 nan 0.000 0.434 3 R N 4.156 124.716 120.500 0.099 0.000 2.803 3 R HA 0.559 5.309 4.340 0.684 0.000 0.276 3 R C -0.909 175.344 176.300 -0.078 0.000 0.978 3 R CA -1.079 55.001 56.100 -0.035 0.000 0.939 3 R CB 2.849 33.092 30.300 -0.095 0.000 1.179 3 R HN 0.443 nan 8.270 nan 0.000 0.472 4 K N 2.465 122.681 120.400 -0.306 0.000 2.358 4 K HA 0.289 5.019 4.320 0.684 0.000 0.260 4 K C -1.534 174.751 176.600 -0.525 0.000 0.956 4 K CA -0.490 55.517 56.287 -0.467 0.000 0.834 4 K CB 0.895 33.072 32.500 -0.538 0.000 1.102 4 K HN 0.498 nan 8.250 nan 0.000 0.431 5 Y N 2.846 123.028 120.300 -0.197 0.000 2.331 5 Y HA 0.324 5.284 4.550 0.684 0.000 0.338 5 Y C 0.206 175.979 175.900 -0.212 0.000 0.976 5 Y CA -0.691 57.340 58.100 -0.116 0.000 1.137 5 Y CB 1.499 40.081 38.460 0.203 0.000 1.172 5 Y HN 0.474 nan 8.280 nan 0.000 0.478 6 R N 3.092 123.440 120.500 -0.255 0.000 2.393 6 R HA 0.503 5.253 4.340 0.684 0.000 0.310 6 R C -1.975 174.042 176.300 -0.472 0.000 0.968 6 R CA -0.541 55.420 56.100 -0.231 0.000 0.867 6 R CB 0.721 30.923 30.300 -0.163 0.000 1.124 6 R HN 0.650 nan 8.270 nan 0.000 0.450 7 Y N 3.192 123.502 120.300 0.016 0.000 2.393 7 Y HA 0.442 5.402 4.550 0.683 0.000 0.341 7 Y C 1.177 177.094 175.900 0.028 0.000 0.988 7 Y CA 0.377 58.498 58.100 0.034 0.000 1.078 7 Y CB 2.220 40.690 38.460 0.017 0.000 1.203 7 Y HN 1.012 nan 8.280 nan 0.000 0.453 8 G N 1.795 110.691 108.800 0.159 0.000 2.614 8 G HA2 -0.127 4.244 3.960 0.684 0.000 0.303 8 G HA3 -0.127 4.244 3.960 0.684 0.000 0.303 8 G C -0.265 174.683 174.900 0.080 0.000 1.270 8 G CA 0.112 45.281 45.100 0.115 0.000 0.988 8 G HN 1.363 nan 8.290 nan 0.000 0.551 9 A N 1.074 123.947 122.820 0.089 0.000 2.842 9 A HA 0.740 5.470 4.320 0.684 0.000 0.339 9 A C -2.163 175.480 177.584 0.099 0.000 1.177 9 A CA -0.603 51.478 52.037 0.074 0.000 0.797 9 A CB 1.067 20.106 19.000 0.065 0.000 1.094 9 A HN 0.534 nan 8.150 nan 0.000 0.474 10 P HA 0.192 nan 4.420 nan 0.000 0.271 10 P C -0.286 177.098 177.300 0.139 0.000 1.218 10 P CA -0.081 63.106 63.100 0.145 0.000 0.780 10 P CB 0.305 32.085 31.700 0.133 0.000 0.901 11 F N 2.051 122.022 119.950 0.035 0.000 2.484 11 F HA 0.065 5.001 4.527 0.682 0.000 0.360 11 F C 0.876 176.696 175.800 0.033 0.000 1.101 11 F CA 0.057 58.060 58.000 0.006 0.000 1.251 11 F CB 0.335 39.303 39.000 -0.054 0.000 1.132 11 F HN 0.236 nan 8.300 nan 0.000 0.570 12 D N 4.360 124.400 120.400 -0.601 0.000 2.374 12 D HA -0.001 5.049 4.640 0.684 0.000 0.240 12 D C 1.069 177.283 176.300 -0.143 0.000 1.229 12 D CA 0.334 54.152 54.000 -0.304 0.000 0.895 12 D CB 1.022 41.590 40.800 -0.388 0.000 1.046 12 D HN 0.784 nan 8.370 nan 0.000 0.498 13 T N 0.202 114.872 114.554 0.193 0.000 3.067 13 T HA -0.033 4.727 4.350 0.684 0.000 0.261 13 T C 0.785 175.714 174.700 0.381 0.000 1.110 13 T CA 0.152 62.459 62.100 0.346 0.000 1.113 13 T CB -0.080 69.069 68.868 0.468 0.000 0.917 13 T HN 0.629 nan 8.240 nan 0.000 0.499 14 E N 0.103 120.474 120.200 0.285 0.000 2.883 14 E HA -0.301 4.459 4.350 0.684 0.000 0.271 14 E C 1.344 178.166 176.600 0.371 0.000 1.049 14 E CA 0.206 56.775 56.400 0.281 0.000 0.817 14 E CB -1.910 27.920 29.700 0.216 0.000 1.407 14 E HN 0.720 nan 8.360 nan 0.000 0.434 15 A N 0.085 123.172 122.820 0.445 0.000 1.892 15 A HA -0.064 4.667 4.320 0.684 0.000 0.218 15 A C 1.097 178.739 177.584 0.096 0.000 1.188 15 A CA 1.213 53.451 52.037 0.334 0.000 0.631 15 A CB -0.011 19.300 19.000 0.519 0.000 0.822 15 A HN 0.172 nan 8.150 nan 0.000 0.447 16 L N -0.523 120.744 121.223 0.074 0.000 2.375 16 L HA 0.291 5.041 4.340 0.684 0.000 0.271 16 L C 1.738 178.597 176.870 -0.018 0.000 1.107 16 L CA 0.852 55.642 54.840 -0.084 0.000 0.806 16 L CB 1.563 43.538 42.059 -0.140 0.000 1.146 16 L HN 0.405 nan 8.230 nan 0.000 0.447 17 T N -2.493 112.019 114.554 -0.070 0.000 3.037 17 T HA 0.118 4.878 4.350 0.684 0.000 0.251 17 T C 0.573 175.251 174.700 -0.037 0.000 1.079 17 T CA -0.111 61.966 62.100 -0.038 0.000 1.067 17 T CB -0.011 68.823 68.868 -0.058 0.000 0.948 17 T HN 0.485 nan 8.240 nan 0.000 0.496 18 E N 1.517 121.679 120.200 -0.063 0.000 2.227 18 E HA 0.281 5.041 4.350 0.684 0.000 0.282 18 E C -0.746 175.859 176.600 0.010 0.000 1.015 18 E CA -0.649 55.728 56.400 -0.038 0.000 0.823 18 E CB 0.725 30.385 29.700 -0.066 0.000 1.081 18 E HN 0.285 nan 8.360 nan 0.000 0.396 19 K N 4.110 124.525 120.400 0.025 0.000 2.298 19 K HA 0.258 4.989 4.320 0.684 0.000 0.280 19 K C -0.296 176.345 176.600 0.069 0.000 1.032 19 K CA -0.205 56.114 56.287 0.054 0.000 0.958 19 K CB 0.723 33.242 32.500 0.031 0.000 0.978 19 K HN 0.432 nan 8.250 nan 0.000 0.472 20 I N 2.983 123.622 120.570 0.115 0.000 2.533 20 I HA 0.090 4.670 4.170 0.684 0.000 0.290 20 I C 0.392 176.532 176.117 0.038 0.000 1.056 20 I CA -0.847 60.517 61.300 0.108 0.000 1.057 20 I CB 1.707 39.855 38.000 0.247 0.000 1.240 20 I HN 0.725 nan 8.210 nan 0.000 0.423 21 E N 3.727 123.920 120.200 -0.011 0.000 2.398 21 E HA 0.186 4.946 4.350 0.684 0.000 0.263 21 E C -0.610 175.920 176.600 -0.116 0.000 1.046 21 E CA -0.398 55.970 56.400 -0.053 0.000 0.908 21 E CB 0.469 30.136 29.700 -0.055 0.000 0.963 21 E HN 0.442 nan 8.360 nan 0.000 0.431 22 T N 1.856 116.330 114.554 -0.134 0.000 2.817 22 T HA 0.286 5.047 4.350 0.684 0.000 0.295 22 T C 0.096 174.644 174.700 -0.253 0.000 0.958 22 T CA -0.114 61.861 62.100 -0.208 0.000 1.157 22 T CB 0.659 69.430 68.868 -0.162 0.000 0.898 22 T HN 0.595 nan 8.240 nan 0.000 0.536 23 A N 3.302 125.866 122.820 -0.427 0.000 2.388 23 A HA 0.361 5.092 4.320 0.684 0.000 0.257 23 A C 1.069 178.465 177.584 -0.313 0.000 1.095 23 A CA -0.481 51.280 52.037 -0.459 0.000 0.791 23 A CB 0.290 18.766 19.000 -0.874 0.000 1.029 23 A HN 0.793 nan 8.150 nan 0.000 0.489 24 E N 0.593 120.698 120.200 -0.158 0.000 2.526 24 E HA 0.019 4.779 4.350 0.684 0.000 0.208 24 E C 0.494 177.102 176.600 0.014 0.000 0.997 24 E CA 0.057 56.419 56.400 -0.062 0.000 0.961 24 E CB 0.307 29.977 29.700 -0.051 0.000 1.030 24 E HN 0.904 nan 8.360 nan 0.000 0.483 25 E N 0.725 120.947 120.200 0.038 0.000 2.385 25 E HA 0.392 5.152 4.350 0.684 0.000 0.254 25 E C 0.072 176.783 176.600 0.185 0.000 1.228 25 E CA -0.551 55.899 56.400 0.083 0.000 0.956 25 E CB 0.811 30.539 29.700 0.047 0.000 1.116 25 E HN -0.141 nan 8.360 nan 0.000 0.507 26 A N 0.795 123.685 122.820 0.118 0.000 2.531 26 A HA 0.071 4.801 4.320 0.684 0.000 0.236 26 A C -0.207 177.427 177.584 0.083 0.000 1.062 26 A CA -0.285 51.820 52.037 0.113 0.000 0.760 26 A CB -0.492 18.538 19.000 0.050 0.000 0.995 26 A HN 0.523 nan 8.150 nan 0.000 0.501 27 F N 4.530 124.410 119.950 -0.116 0.000 2.608 27 F HA 0.227 5.164 4.527 0.683 0.000 0.380 27 F C -0.768 174.840 175.800 -0.319 0.000 1.083 27 F CA -0.935 56.794 58.000 -0.452 0.000 1.266 27 F CB 0.898 39.707 39.000 -0.318 0.000 1.076 27 F HN 0.493 nan 8.300 nan 0.000 0.574 28 P HA -0.027 nan 4.420 nan 0.000 0.235 28 P C -1.108 175.654 177.300 -0.897 0.000 1.177 28 P CA 0.984 63.610 63.100 -0.790 0.000 0.785 28 P CB 0.291 31.401 31.700 -0.983 0.000 0.885 29 Y N -0.410 119.769 120.300 -0.202 0.000 2.425 29 Y HA 0.510 5.470 4.550 0.684 0.000 0.344 29 Y C 1.359 177.543 175.900 0.473 0.000 0.969 29 Y CA -0.154 57.937 58.100 -0.015 0.000 1.052 29 Y CB 1.569 39.612 38.460 -0.694 0.000 1.215 29 Y HN 0.125 nan 8.280 nan 0.000 0.451 30 G N 2.377 111.550 108.800 0.622 0.000 2.575 30 G HA2 -0.216 4.155 3.960 0.684 0.000 0.267 30 G HA3 -0.216 4.155 3.960 0.684 0.000 0.267 30 G C -0.681 174.364 174.900 0.241 0.000 1.264 30 G CA -0.204 45.164 45.100 0.446 0.000 0.935 30 G HN 0.628 nan 8.290 nan 0.000 0.568 31 E N -0.718 119.510 120.200 0.047 0.000 2.288 31 E HA 0.600 5.361 4.350 0.684 0.000 0.268 31 E C -0.618 175.911 176.600 -0.117 0.000 0.885 31 E CA -0.978 55.408 56.400 -0.022 0.000 0.767 31 E CB 2.006 31.657 29.700 -0.082 0.000 1.220 31 E HN 0.355 nan 8.360 nan 0.000 0.427 32 I N 1.735 122.207 120.570 -0.163 0.000 2.406 32 I HA 0.278 4.858 4.170 0.684 0.000 0.290 32 I C -0.232 175.690 176.117 -0.325 0.000 0.999 32 I CA -0.362 60.726 61.300 -0.353 0.000 1.124 32 I CB 1.494 39.272 38.000 -0.371 0.000 1.289 32 I HN 0.350 nan 8.210 nan 0.000 0.441 33 S N 4.759 120.181 115.700 -0.463 0.000 2.513 33 S HA 0.476 5.356 4.470 0.684 0.000 0.299 33 S C -0.013 174.378 174.600 -0.349 0.000 1.087 33 S CA -0.351 57.656 58.200 -0.321 0.000 1.012 33 S CB 1.509 64.559 63.200 -0.251 0.000 1.044 33 S HN 0.645 nan 8.310 nan 0.000 0.485 34 Q N 2.184 121.882 119.800 -0.169 0.000 2.135 34 Q HA 0.269 5.019 4.340 0.684 0.000 0.222 34 Q C 1.034 177.006 176.000 -0.047 0.000 0.808 34 Q CA -0.187 55.567 55.803 -0.081 0.000 1.049 34 Q CB 0.521 29.270 28.738 0.018 0.000 1.168 34 Q HN 0.627 nan 8.270 nan 0.000 0.483 35 K N 1.635 121.991 120.400 -0.075 0.000 2.148 35 K HA -0.100 4.630 4.320 0.684 0.000 0.204 35 K C 0.276 176.852 176.600 -0.039 0.000 1.050 35 K CA 1.086 57.343 56.287 -0.050 0.000 0.942 35 K CB 0.459 32.922 32.500 -0.062 0.000 0.724 35 K HN 0.218 nan 8.250 nan 0.000 0.446 36 E N -0.789 119.381 120.200 -0.051 0.000 3.352 36 E HA 0.268 5.029 4.350 0.684 0.000 0.254 36 E C 0.101 176.685 176.600 -0.028 0.000 1.229 36 E CA -0.271 56.109 56.400 -0.034 0.000 0.949 36 E CB 0.841 30.516 29.700 -0.041 0.000 1.373 36 E HN 0.248 nan 8.360 nan 0.000 0.392 37 G N 2.138 110.937 108.800 -0.001 0.000 2.527 37 G HA2 -0.317 4.053 3.960 0.684 0.000 0.262 37 G HA3 -0.317 4.053 3.960 0.684 0.000 0.262 37 G C -0.730 174.197 174.900 0.046 0.000 1.153 37 G CA 0.052 45.168 45.100 0.026 0.000 0.954 37 G HN 0.536 nan 8.290 nan 0.000 0.552 38 F N 1.501 121.359 119.950 -0.154 0.000 2.556 38 F HA 0.756 5.694 4.527 0.685 0.000 0.314 38 F C -0.068 175.609 175.800 -0.206 0.000 1.106 38 F CA 0.181 58.057 58.000 -0.206 0.000 0.911 38 F CB 1.982 40.819 39.000 -0.272 0.000 1.190 38 F HN 1.436 nan 8.300 nan 0.000 0.448 39 A N 5.553 127.771 122.820 -1.005 0.000 2.459 39 A HA 0.630 5.361 4.320 0.684 0.000 0.296 39 A C -2.280 174.823 177.584 -0.802 0.000 1.039 39 A CA -0.476 51.156 52.037 -0.676 0.000 0.698 39 A CB 0.767 19.551 19.000 -0.361 0.000 1.261 39 A HN 0.798 nan 8.150 nan 0.000 0.405 40 F N 2.286 121.906 119.950 -0.550 0.000 2.420 40 F HA 0.762 5.700 4.527 0.685 0.000 0.342 40 F C -0.244 175.491 175.800 -0.107 0.000 1.113 40 F CA 0.012 57.841 58.000 -0.284 0.000 1.059 40 F CB 1.883 40.925 39.000 0.069 0.000 1.128 40 F HN 0.427 nan 8.300 nan 0.000 0.475 41 T N 6.576 120.640 114.554 -0.816 0.000 2.879 41 T HA 0.345 5.105 4.350 0.684 0.000 0.290 41 T C -2.068 172.264 174.700 -0.612 0.000 0.993 41 T CA -0.455 61.293 62.100 -0.587 0.000 0.975 41 T CB 0.926 69.611 68.868 -0.305 0.000 0.981 41 T HN 0.598 nan 8.240 nan 0.000 0.439 42 Y N 3.491 123.461 120.300 -0.549 0.000 2.421 42 Y HA 0.577 5.538 4.550 0.685 0.000 0.339 42 Y C -1.408 174.451 175.900 -0.069 0.000 0.996 42 Y CA -1.384 56.567 58.100 -0.248 0.000 1.046 42 Y CB 0.971 39.390 38.460 -0.068 0.000 1.226 42 Y HN 0.428 nan 8.280 nan 0.000 0.445 43 I N 7.160 127.367 120.570 -0.606 0.000 2.312 43 I HA 0.256 4.837 4.170 0.684 0.000 0.291 43 I C -0.044 175.726 176.117 -0.578 0.000 1.031 43 I CA -0.304 60.737 61.300 -0.431 0.000 1.293 43 I CB 0.618 38.449 38.000 -0.282 0.000 1.403 43 I HN 0.718 nan 8.210 nan 0.000 0.484 44 M N 4.127 123.606 119.600 -0.202 0.000 2.250 44 M HA 0.164 5.054 4.480 0.684 0.000 0.344 44 M C 0.269 176.551 176.300 -0.029 0.000 1.150 44 M CA -0.328 54.965 55.300 -0.013 0.000 1.147 44 M CB 0.702 33.372 32.600 0.117 0.000 1.498 44 M HN 0.443 nan 8.290 nan 0.000 0.461 45 D N 0.917 121.333 120.400 0.027 0.000 2.362 45 D HA -0.035 5.015 4.640 0.684 0.000 0.242 45 D C 1.092 177.403 176.300 0.018 0.000 1.132 45 D CA 0.000 54.013 54.000 0.021 0.000 0.907 45 D CB 0.877 41.707 40.800 0.049 0.000 1.195 45 D HN 0.721 nan 8.370 nan 0.000 0.429 46 E N 1.299 121.503 120.200 0.006 0.000 2.204 46 E HA -0.225 4.536 4.350 0.684 0.000 0.195 46 E C 0.402 177.003 176.600 0.002 0.000 0.990 46 E CA 1.006 57.406 56.400 0.001 0.000 0.821 46 E CB 0.006 29.704 29.700 -0.005 0.000 0.750 46 E HN 0.432 nan 8.360 nan 0.000 0.477 47 D N 1.262 121.667 120.400 0.007 0.000 2.349 47 D HA 0.017 5.067 4.640 0.684 0.000 0.215 47 D C -0.397 175.902 176.300 -0.001 0.000 1.016 47 D CA 0.244 54.245 54.000 0.003 0.000 0.870 47 D CB -0.167 40.638 40.800 0.008 0.000 0.917 47 D HN 0.156 nan 8.370 nan 0.000 0.524 48 D N 0.549 120.954 120.400 0.009 0.000 2.488 48 D HA 0.063 5.113 4.640 0.684 0.000 0.238 48 D C 0.641 176.909 176.300 -0.054 0.000 1.138 48 D CA 0.362 54.360 54.000 -0.003 0.000 0.873 48 D CB 1.116 41.939 40.800 0.038 0.000 1.183 48 D HN 0.104 nan 8.370 nan 0.000 0.458 49 I N 1.413 121.913 120.570 -0.117 0.000 2.437 49 I HA 0.192 4.772 4.170 0.684 0.000 0.298 49 I C -0.147 175.791 176.117 -0.299 0.000 0.984 49 I CA -0.953 60.191 61.300 -0.259 0.000 1.214 49 I CB 1.749 39.498 38.000 -0.418 0.000 1.365 49 I HN -0.071 nan 8.210 nan 0.000 0.469 50 V N 6.694 126.429 119.914 -0.298 0.000 2.334 50 V HA 0.307 4.837 4.120 0.684 0.000 0.281 50 V C -0.616 175.293 176.094 -0.307 0.000 1.016 50 V CA -0.572 61.589 62.300 -0.233 0.000 0.832 50 V CB 0.581 32.344 31.823 -0.100 0.000 0.999 50 V HN 0.403 nan 8.190 nan 0.000 0.439 51 Y N 2.835 123.056 120.300 -0.131 0.000 2.354 51 Y HA 0.845 5.806 4.550 0.685 0.000 0.322 51 Y C 1.069 176.812 175.900 -0.260 0.000 1.253 51 Y CA 0.847 58.855 58.100 -0.153 0.000 1.272 51 Y CB 1.669 40.093 38.460 -0.059 0.000 1.255 51 Y HN 0.893 nan 8.280 nan 0.000 0.500 52 G N -0.496 108.268 108.800 -0.059 0.000 2.295 52 G HA2 -0.076 4.295 3.960 0.684 0.000 0.195 52 G HA3 -0.076 4.295 3.960 0.684 0.000 0.195 52 G C -0.326 174.461 174.900 -0.188 0.000 1.269 52 G CA -0.445 44.546 45.100 -0.181 0.000 1.170 52 G HN 0.881 nan 8.290 nan 0.000 0.511 53 L N 0.125 121.232 121.223 -0.193 0.000 4.696 53 L HA -0.199 4.551 4.340 0.684 0.000 0.425 53 L C 2.295 179.159 176.870 -0.010 0.000 1.115 53 L CA 1.482 56.200 54.840 -0.205 0.000 0.996 53 L CB -1.711 40.067 42.059 -0.469 0.000 2.077 53 L HN 2.905 nan 8.230 nan 0.000 0.792 54 G N 0.586 109.432 108.800 0.077 0.000 2.685 54 G HA2 -0.419 3.951 3.960 0.684 0.000 0.329 54 G HA3 -0.419 3.951 3.960 0.684 0.000 0.329 54 G C 0.114 175.106 174.900 0.152 0.000 1.271 54 G CA 0.818 46.028 45.100 0.183 0.000 1.003 54 G HN 0.596 nan 8.290 nan 0.000 0.549 55 E N 1.439 121.807 120.200 0.280 0.000 1.932 55 E HA 0.473 5.233 4.350 0.684 0.000 0.275 55 E C 0.328 176.906 176.600 -0.036 0.000 1.159 55 E CA 0.378 56.813 56.400 0.059 0.000 0.905 55 E CB -0.190 29.527 29.700 0.028 0.000 1.059 55 E HN 0.817 nan 8.360 nan 0.000 0.400 56 S N 3.357 119.037 115.700 -0.035 0.000 2.671 56 S HA 0.371 5.251 4.470 0.684 0.000 0.277 56 S C -0.547 174.079 174.600 0.044 0.000 1.165 56 S CA -1.152 57.042 58.200 -0.009 0.000 0.822 56 S CB 1.264 64.445 63.200 -0.033 0.000 1.150 56 S HN 0.411 nan 8.310 nan 0.000 0.479 57 N N 0.623 119.428 118.700 0.175 0.000 2.424 57 N HA 0.529 5.679 4.740 0.684 0.000 0.257 57 N C 0.568 176.230 175.510 0.252 0.000 1.250 57 N CA 0.176 53.332 53.050 0.176 0.000 0.946 57 N CB 0.014 38.609 38.487 0.180 0.000 1.175 57 N HN 0.831 nan 8.380 nan 0.000 0.477 58 R N -1.151 119.442 120.500 0.155 0.000 4.099 58 R HA -0.151 4.599 4.340 0.684 0.000 0.269 58 R C 0.333 176.684 176.300 0.085 0.000 0.241 58 R CA 1.103 57.282 56.100 0.132 0.000 0.934 58 R CB -1.760 28.650 30.300 0.184 0.000 1.062 58 R HN 0.664 nan 8.270 nan 0.000 0.530 59 G N -0.585 108.262 108.800 0.079 0.000 2.705 59 G HA2 0.586 4.957 3.960 0.684 0.000 0.299 59 G HA3 0.586 4.957 3.960 0.684 0.000 0.299 59 G C 0.911 175.800 174.900 -0.020 0.000 1.315 59 G CA -0.302 44.808 45.100 0.016 0.000 1.045 59 G HN 0.417 nan 8.290 nan 0.000 0.517 60 I N -0.336 120.215 120.570 -0.032 0.000 2.202 60 I HA -0.078 4.502 4.170 0.684 0.000 0.242 60 I C 0.959 177.033 176.117 -0.072 0.000 1.091 60 I CA 0.558 61.841 61.300 -0.028 0.000 1.368 60 I CB -0.037 37.963 38.000 -0.000 0.000 1.058 60 I HN 0.257 nan 8.210 nan 0.000 0.410 61 N N 1.933 120.566 118.700 -0.112 0.000 2.411 61 N HA 0.003 5.154 4.740 0.684 0.000 0.259 61 N C 0.495 175.951 175.510 -0.090 0.000 1.103 61 N CA 0.180 53.117 53.050 -0.189 0.000 0.954 61 N CB 0.747 39.130 38.487 -0.174 0.000 1.085 61 N HN -0.020 nan 8.380 nan 0.000 0.485 62 K N 2.547 122.876 120.400 -0.117 0.000 2.459 62 K HA 0.086 4.816 4.320 0.684 0.000 0.193 62 K C 0.305 177.002 176.600 0.161 0.000 1.030 62 K CA 0.144 56.396 56.287 -0.058 0.000 1.026 62 K CB 0.052 32.350 32.500 -0.335 0.000 0.809 62 K HN 0.493 nan 8.250 nan 0.000 0.504 63 R N 0.264 120.814 120.500 0.083 0.000 2.640 63 R HA 0.088 4.838 4.340 0.684 0.000 0.270 63 R C 0.958 177.364 176.300 0.177 0.000 1.024 63 R CA 1.113 57.288 56.100 0.125 0.000 1.085 63 R CB 0.011 30.340 30.300 0.048 0.000 0.963 63 R HN 0.421 nan 8.270 nan 0.000 0.426 64 G N 0.487 109.406 108.800 0.199 0.000 2.179 64 G HA2 -0.275 4.096 3.960 0.684 0.000 0.220 64 G HA3 -0.275 4.096 3.960 0.684 0.000 0.220 64 G C -0.730 174.371 174.900 0.336 0.000 0.990 64 G CA -0.046 45.173 45.100 0.199 0.000 0.646 64 G HN 0.576 nan 8.290 nan 0.000 0.517 65 Y N -1.011 119.379 120.300 0.150 0.000 2.900 65 Y HA 0.684 5.644 4.550 0.683 0.000 0.318 65 Y C -0.460 175.329 175.900 -0.185 0.000 1.457 65 Y CA -1.048 57.045 58.100 -0.012 0.000 1.082 65 Y CB 1.227 39.564 38.460 -0.205 0.000 1.419 65 Y HN 0.643 nan 8.280 nan 0.000 0.459 66 C N 2.421 120.952 119.300 -1.282 0.000 2.408 66 C HA 0.813 5.683 4.460 0.684 0.000 0.321 66 C C -1.898 172.507 174.990 -0.974 0.000 1.245 66 C CA -0.519 57.938 59.018 -0.935 0.000 1.523 66 C CB -1.032 26.027 27.740 -1.135 0.000 2.178 66 C HN 0.564 nan 8.230 nan 0.000 0.488 67 Y N 5.535 125.788 120.300 -0.080 0.000 2.373 67 Y HA 0.664 5.624 4.550 0.684 0.000 0.336 67 Y C 0.129 176.083 175.900 0.091 0.000 0.979 67 Y CA -0.850 57.254 58.100 0.007 0.000 1.080 67 Y CB 1.073 39.532 38.460 -0.002 0.000 1.190 67 Y HN 0.465 nan 8.280 nan 0.000 0.446 68 I N 2.629 123.293 120.570 0.156 0.000 2.382 68 I HA 0.286 4.867 4.170 0.684 0.000 0.286 68 I C -0.453 175.757 176.117 0.155 0.000 1.002 68 I CA -0.610 60.775 61.300 0.141 0.000 1.135 68 I CB 1.678 39.694 38.000 0.027 0.000 1.288 68 I HN 0.556 nan 8.210 nan 0.000 0.448 69 S N 5.471 121.311 115.700 0.234 0.000 2.405 69 S HA 0.252 5.133 4.470 0.684 0.000 0.291 69 S C -0.066 174.630 174.600 0.160 0.000 1.137 69 S CA -0.199 58.121 58.200 0.201 0.000 1.061 69 S CB -0.296 63.092 63.200 0.313 0.000 1.001 69 S HN 0.598 nan 8.310 nan 0.000 0.507 70 N N 2.487 121.250 118.700 0.105 0.000 3.112 70 N HA 0.080 5.231 4.740 0.684 0.000 0.231 70 N C -1.229 174.339 175.510 0.098 0.000 1.385 70 N CA -0.437 52.671 53.050 0.097 0.000 0.790 70 N CB 0.038 38.538 38.487 0.023 0.000 1.563 70 N HN 0.450 nan 8.380 nan 0.000 0.613 71 C N 2.032 121.434 119.300 0.170 0.000 2.519 71 C HA 0.329 5.199 4.460 0.684 0.000 0.402 71 C C 0.548 175.648 174.990 0.183 0.000 1.475 71 C CA 0.299 59.389 59.018 0.120 0.000 1.504 71 C CB -1.626 26.129 27.740 0.026 0.000 2.454 71 C HN 0.534 nan 8.230 nan 0.000 0.615 72 T N 2.409 116.992 114.554 0.049 0.000 2.921 72 T HA 0.189 4.949 4.350 0.684 0.000 0.297 72 T C -0.619 174.069 174.700 -0.020 0.000 1.013 72 T CA -0.355 61.763 62.100 0.031 0.000 0.990 72 T CB 1.347 70.200 68.868 -0.025 0.000 1.023 72 T HN 0.672 nan 8.240 nan 0.000 0.447 73 D N 2.896 123.370 120.400 0.124 0.000 2.402 73 D HA 0.206 5.257 4.640 0.684 0.000 0.235 73 D C -0.822 175.557 176.300 0.132 0.000 1.226 73 D CA -0.082 54.047 54.000 0.215 0.000 0.918 73 D CB 0.319 41.276 40.800 0.261 0.000 1.043 73 D HN 0.349 nan 8.370 nan 0.000 0.506 74 D N 4.321 124.733 120.400 0.020 0.000 2.542 74 D HA 0.232 5.282 4.640 0.684 0.000 0.252 74 D C -2.258 174.168 176.300 0.211 0.000 1.222 74 D CA -1.893 52.158 54.000 0.086 0.000 0.895 74 D CB 2.344 43.155 40.800 0.019 0.000 1.207 74 D HN 0.145 nan 8.370 nan 0.000 0.558 75 P HA 0.225 nan 4.420 nan 0.000 0.257 75 P C -0.061 177.227 177.300 -0.019 0.000 1.325 75 P CA -0.068 63.137 63.100 0.173 0.000 0.850 75 P CB 0.315 32.171 31.700 0.259 0.000 1.324 76 I N 1.144 121.770 120.570 0.093 0.000 2.460 76 I HA 0.194 4.775 4.170 0.684 0.000 0.277 76 I C 0.058 176.343 176.117 0.280 0.000 1.057 76 I CA -0.754 60.622 61.300 0.127 0.000 1.179 76 I CB -0.135 37.987 38.000 0.204 0.000 1.329 76 I HN -0.003 nan 8.210 nan 0.000 0.478 77 H N 3.963 123.178 119.070 0.242 0.000 2.855 77 H HA 0.216 5.182 4.556 0.683 0.000 0.238 77 H C 0.694 176.271 175.328 0.415 0.000 1.847 77 H CA -0.449 55.737 56.048 0.230 0.000 1.368 77 H CB 0.278 30.085 29.762 0.075 0.000 1.758 77 H HN 0.498 nan 8.280 nan 0.000 0.546 78 T N -1.976 112.847 114.554 0.449 0.000 2.912 78 T HA 0.121 4.881 4.350 0.684 0.000 0.280 78 T C 1.265 176.090 174.700 0.208 0.000 0.989 78 T CA -1.006 61.317 62.100 0.372 0.000 0.995 78 T CB 1.883 70.922 68.868 0.285 0.000 1.077 78 T HN 0.472 nan 8.240 nan 0.000 0.531 79 E N 0.550 120.817 120.200 0.112 0.000 2.268 79 E HA -0.145 4.615 4.350 0.684 0.000 0.195 79 E C 1.688 178.199 176.600 -0.149 0.000 0.995 79 E CA 1.142 57.527 56.400 -0.025 0.000 0.836 79 E CB -0.014 29.636 29.700 -0.084 0.000 0.763 79 E HN 0.775 nan 8.360 nan 0.000 0.491 80 D N 0.803 121.184 120.400 -0.032 0.000 2.269 80 D HA -0.102 4.949 4.640 0.684 0.000 0.208 80 D C 0.418 176.823 176.300 0.174 0.000 0.963 80 D CA 0.488 54.513 54.000 0.042 0.000 0.864 80 D CB 0.047 40.899 40.800 0.087 0.000 0.936 80 D HN -0.140 nan 8.370 nan 0.000 0.505 81 K N 1.256 121.736 120.400 0.135 0.000 2.448 81 K HA 0.130 4.860 4.320 0.684 0.000 0.278 81 K C 1.115 177.799 176.600 0.140 0.000 1.009 81 K CA 0.040 56.401 56.287 0.123 0.000 0.995 81 K CB 1.131 33.693 32.500 0.103 0.000 0.917 81 K HN 0.165 nan 8.250 nan 0.000 0.481 82 R N 0.279 120.817 120.500 0.064 0.000 2.282 82 R HA 0.114 4.864 4.340 0.684 0.000 0.195 82 R C -0.127 176.177 176.300 0.007 0.000 0.909 82 R CA 0.217 56.312 56.100 -0.009 0.000 1.039 82 R CB 0.631 30.856 30.300 -0.125 0.000 1.015 82 R HN 0.350 nan 8.270 nan 0.000 0.513 83 S N 0.591 116.286 115.700 -0.009 0.000 2.672 83 S HA 0.431 5.312 4.470 0.684 0.000 0.291 83 S C -0.488 174.039 174.600 -0.122 0.000 1.145 83 S CA -0.707 57.472 58.200 -0.035 0.000 1.013 83 S CB 1.908 65.093 63.200 -0.026 0.000 1.017 83 S HN 0.022 nan 8.310 nan 0.000 0.487 84 L N 1.103 122.212 121.223 -0.191 0.000 2.884 84 L HA 0.499 5.249 4.340 0.684 0.000 0.199 84 L C 0.747 177.381 176.870 -0.393 0.000 1.828 84 L CA -0.844 53.733 54.840 -0.438 0.000 2.124 84 L CB -0.008 41.762 42.059 -0.482 0.000 2.736 84 L HN 0.642 nan 8.230 nan 0.000 0.592 85 Y N -0.090 120.121 120.300 -0.148 0.000 2.395 85 Y HA 0.123 5.084 4.550 0.687 0.000 0.293 85 Y C 1.394 177.196 175.900 -0.163 0.000 1.123 85 Y CA 0.153 58.174 58.100 -0.133 0.000 1.227 85 Y CB -0.646 37.703 38.460 -0.184 0.000 1.012 85 Y HN 0.384 nan 8.280 nan 0.000 0.552 86 G N -0.010 108.713 108.800 -0.128 0.000 2.367 86 G HA2 0.563 4.933 3.960 0.684 0.000 0.314 86 G HA3 0.563 4.933 3.960 0.684 0.000 0.314 86 G C -0.940 173.692 174.900 -0.446 0.000 1.130 86 G CA -0.351 44.479 45.100 -0.449 0.000 0.864 86 G HN 0.241 nan 8.290 nan 0.000 0.486 87 A N 2.670 125.236 122.820 -0.422 0.000 2.664 87 A HA 0.591 5.321 4.320 0.684 0.000 0.338 87 A C -0.561 177.008 177.584 -0.025 0.000 1.280 87 A CA -0.634 51.368 52.037 -0.059 0.000 0.809 87 A CB 0.058 19.221 19.000 0.271 0.000 1.114 87 A HN 0.844 nan 8.150 nan 0.000 0.479 88 H N 1.448 120.572 119.070 0.090 0.000 2.645 88 H HA 0.208 5.174 4.556 0.684 0.000 0.257 88 H C -0.009 175.413 175.328 0.156 0.000 1.269 88 H CA -0.511 55.593 56.048 0.093 0.000 1.409 88 H CB 0.666 30.475 29.762 0.079 0.000 1.434 88 H HN 0.739 nan 8.280 nan 0.000 0.505 89 N N 2.742 121.719 118.700 0.462 0.000 2.652 89 N HA 0.005 5.156 4.740 0.684 0.000 0.259 89 N C -0.979 174.994 175.510 0.772 0.000 1.240 89 N CA -0.155 53.256 53.050 0.601 0.000 0.951 89 N CB 0.300 39.189 38.487 0.670 0.000 1.281 89 N HN 0.308 nan 8.380 nan 0.000 0.507 90 F N 2.469 122.577 119.950 0.264 0.000 2.493 90 F HA 0.525 5.463 4.527 0.685 0.000 0.329 90 F C -0.679 175.112 175.800 -0.015 0.000 1.126 90 F CA -1.644 56.403 58.000 0.078 0.000 0.937 90 F CB 0.673 39.437 39.000 -0.394 0.000 1.146 90 F HN -0.086 nan 8.300 nan 0.000 0.442 91 I N 3.798 124.182 120.570 -0.311 0.000 2.828 91 I HA 0.710 5.291 4.170 0.684 0.000 0.302 91 I C -1.636 174.182 176.117 -0.498 0.000 1.101 91 I CA -1.243 59.825 61.300 -0.387 0.000 1.031 91 I CB 2.469 40.439 38.000 -0.051 0.000 1.231 91 I HN 0.372 nan 8.210 nan 0.000 0.427 92 I N 4.286 124.630 120.570 -0.377 0.000 2.447 92 I HA 0.360 4.940 4.170 0.684 0.000 0.287 92 I C -0.255 175.714 176.117 -0.246 0.000 1.023 92 I CA -0.688 60.438 61.300 -0.291 0.000 1.083 92 I CB 1.848 39.744 38.000 -0.173 0.000 1.245 92 I HN 0.300 nan 8.210 nan 0.000 0.434 93 V N 4.652 124.255 119.914 -0.519 0.000 2.455 93 V HA 0.360 4.890 4.120 0.684 0.000 0.273 93 V C 0.359 176.233 176.094 -0.368 0.000 1.045 93 V CA -0.004 61.972 62.300 -0.541 0.000 0.976 93 V CB 1.163 32.369 31.823 -1.029 0.000 0.993 93 V HN 0.784 nan 8.190 nan 0.000 0.475 94 S N 3.670 119.280 115.700 -0.149 0.000 2.707 94 S HA 0.856 5.737 4.470 0.684 0.000 0.312 94 S C 0.066 174.664 174.600 -0.004 0.000 1.116 94 S CA 0.329 58.517 58.200 -0.020 0.000 1.078 94 S CB 0.919 64.232 63.200 0.189 0.000 0.997 94 S HN 1.194 nan 8.310 nan 0.000 0.477 95 G N 3.731 112.539 108.800 0.015 0.000 2.474 95 G HA2 0.199 4.569 3.960 0.684 0.000 0.234 95 G HA3 0.199 4.569 3.960 0.684 0.000 0.234 95 G C -0.116 174.818 174.900 0.057 0.000 1.204 95 G CA -0.551 44.572 45.100 0.039 0.000 0.939 95 G HN 0.504 nan 8.290 nan 0.000 0.491 96 K N -0.405 120.038 120.400 0.071 0.000 2.103 96 K HA 0.039 4.769 4.320 0.684 0.000 0.207 96 K C 0.423 177.090 176.600 0.112 0.000 1.048 96 K CA 1.451 57.788 56.287 0.083 0.000 0.930 96 K CB -0.194 32.354 32.500 0.080 0.000 0.716 96 K HN 0.284 nan 8.250 nan 0.000 0.444 97 T N 1.248 115.889 114.554 0.146 0.000 2.792 97 T HA 0.260 5.021 4.350 0.684 0.000 0.280 97 T C -0.622 174.147 174.700 0.114 0.000 0.990 97 T CA -0.539 61.679 62.100 0.198 0.000 0.960 97 T CB 1.948 71.015 68.868 0.331 0.000 0.939 97 T HN -0.098 nan 8.240 nan 0.000 0.439 98 T N 4.526 119.129 114.554 0.082 0.000 2.848 98 T HA 0.778 5.538 4.350 0.684 0.000 0.285 98 T C -1.053 173.644 174.700 -0.006 0.000 0.995 98 T CA -0.673 61.389 62.100 -0.065 0.000 0.970 98 T CB 0.502 69.362 68.868 -0.013 0.000 0.976 98 T HN 0.579 nan 8.240 nan 0.000 0.441 99 F N -0.658 119.165 119.950 -0.211 0.000 2.725 99 F HA 0.765 5.702 4.527 0.684 0.000 0.309 99 F C -0.386 175.336 175.800 -0.130 0.000 1.132 99 F CA -1.406 56.463 58.000 -0.218 0.000 0.957 99 F CB 0.681 39.333 39.000 -0.580 0.000 1.286 99 F HN 0.721 nan 8.300 nan 0.000 0.440 100 G N 1.668 110.581 108.800 0.189 0.000 2.417 100 G HA2 0.728 5.098 3.960 0.684 0.000 0.334 100 G HA3 0.728 5.098 3.960 0.684 0.000 0.334 100 G C -1.877 173.211 174.900 0.313 0.000 1.150 100 G CA -1.170 44.034 45.100 0.174 0.000 0.923 100 G HN 0.800 nan 8.290 nan 0.000 0.485 101 L N 1.131 122.519 121.223 0.276 0.000 2.409 101 L HA 0.436 5.187 4.340 0.684 0.000 0.272 101 L C -1.401 175.718 176.870 0.414 0.000 0.980 101 L CA -0.804 54.178 54.840 0.238 0.000 0.826 101 L CB 2.375 44.490 42.059 0.094 0.000 1.268 101 L HN 0.479 nan 8.230 nan 0.000 0.407 102 F N 3.558 123.622 119.950 0.190 0.000 2.427 102 F HA 0.547 5.485 4.527 0.686 0.000 0.346 102 F C -1.027 174.912 175.800 0.231 0.000 1.120 102 F CA -1.248 56.908 58.000 0.260 0.000 1.033 102 F CB 0.985 40.097 39.000 0.186 0.000 1.126 102 F HN 0.143 nan 8.300 nan 0.000 0.462 103 F N 4.896 124.782 119.950 -0.106 0.000 2.313 103 F HA 0.204 5.141 4.527 0.683 0.000 0.369 103 F C 0.205 175.719 175.800 -0.478 0.000 1.109 103 F CA -0.621 57.272 58.000 -0.178 0.000 1.132 103 F CB 0.439 39.461 39.000 0.036 0.000 1.291 103 F HN 0.355 nan 8.300 nan 0.000 0.496 104 D N 4.068 124.242 120.400 -0.377 0.000 2.441 104 D HA 0.128 5.179 4.640 0.684 0.000 0.221 104 D C -1.457 175.000 176.300 0.262 0.000 1.156 104 D CA 0.225 54.125 54.000 -0.167 0.000 0.896 104 D CB -0.012 40.842 40.800 0.089 0.000 1.028 104 D HN 0.397 nan 8.370 nan 0.000 0.509 105 Y N 4.487 124.928 120.300 0.235 0.000 2.436 105 Y HA 0.325 5.286 4.550 0.685 0.000 0.327 105 Y C -2.391 173.633 175.900 0.206 0.000 1.138 105 Y CA -1.668 56.534 58.100 0.170 0.000 1.042 105 Y CB 2.301 40.816 38.460 0.091 0.000 1.302 105 Y HN 0.134 nan 8.280 nan 0.000 0.439 106 P HA 0.162 nan 4.420 nan 0.000 0.261 106 P C 0.007 177.030 177.300 -0.462 0.000 1.268 106 P CA 0.546 63.373 63.100 -0.455 0.000 0.833 106 P CB 1.121 32.535 31.700 -0.476 0.000 1.231 107 S N -0.367 114.930 115.700 -0.673 0.000 2.795 107 S HA 0.399 5.280 4.470 0.684 0.000 0.308 107 S C -0.333 174.283 174.600 0.026 0.000 1.098 107 S CA -0.775 57.208 58.200 -0.362 0.000 0.934 107 S CB 0.768 63.698 63.200 -0.450 0.000 1.300 107 S HN -0.166 nan 8.310 nan 0.000 0.566 108 K N 1.330 121.787 120.400 0.095 0.000 2.430 108 K HA 0.170 4.900 4.320 0.684 0.000 0.280 108 K C -1.236 175.500 176.600 0.227 0.000 1.063 108 K CA 0.085 56.455 56.287 0.138 0.000 1.071 108 K CB -0.198 32.334 32.500 0.053 0.000 0.899 108 K HN 0.337 nan 8.250 nan 0.000 0.473 109 L N 4.661 126.004 121.223 0.201 0.000 2.343 109 L HA 0.338 5.089 4.340 0.684 0.000 0.278 109 L C -1.045 175.832 176.870 0.012 0.000 0.996 109 L CA 0.018 54.911 54.840 0.087 0.000 0.831 109 L CB 2.031 44.193 42.059 0.172 0.000 1.232 109 L HN 0.557 nan 8.230 nan 0.000 0.413 110 T N 5.895 120.368 114.554 -0.136 0.000 2.733 110 T HA 0.425 5.185 4.350 0.684 0.000 0.294 110 T C -0.419 174.137 174.700 -0.240 0.000 0.956 110 T CA 0.285 62.327 62.100 -0.098 0.000 0.987 110 T CB -0.161 68.648 68.868 -0.100 0.000 0.920 110 T HN 0.264 nan 8.240 nan 0.000 0.470 111 F N 2.803 122.742 119.950 -0.019 0.000 2.334 111 F HA 0.233 5.170 4.527 0.684 0.000 0.365 111 F C 0.845 176.675 175.800 0.050 0.000 1.124 111 F CA -1.075 56.944 58.000 0.031 0.000 1.166 111 F CB 0.586 39.649 39.000 0.105 0.000 1.355 111 F HN 0.406 nan 8.300 nan 0.000 0.532 112 D N 5.543 126.012 120.400 0.115 0.000 2.468 112 D HA 0.197 5.247 4.640 0.684 0.000 0.218 112 D C -0.057 176.340 176.300 0.162 0.000 1.155 112 D CA -0.060 53.986 54.000 0.076 0.000 0.924 112 D CB 0.329 41.141 40.800 0.021 0.000 1.029 112 D HN 0.434 nan 8.370 nan 0.000 0.515 113 I N 2.877 123.586 120.570 0.231 0.000 2.448 113 I HA 0.275 4.856 4.170 0.684 0.000 0.284 113 I C 1.394 177.635 176.117 0.206 0.000 1.135 113 I CA -0.626 60.825 61.300 0.252 0.000 1.207 113 I CB 0.574 38.771 38.000 0.328 0.000 1.548 113 I HN 0.570 nan 8.210 nan 0.000 0.543 114 G N 2.987 111.878 108.800 0.151 0.000 2.159 114 G HA2 -0.394 3.977 3.960 0.684 0.000 0.256 114 G HA3 -0.394 3.977 3.960 0.684 0.000 0.256 114 G C 0.595 175.561 174.900 0.109 0.000 0.977 114 G CA 0.654 45.819 45.100 0.107 0.000 0.652 114 G HN 0.610 nan 8.290 nan 0.000 0.531 115 Y N 1.310 121.617 120.300 0.012 0.000 2.109 115 Y HA -0.074 4.886 4.550 0.684 0.000 0.285 115 Y C 2.929 178.815 175.900 -0.023 0.000 1.131 115 Y CA 3.014 61.099 58.100 -0.025 0.000 1.121 115 Y CB -0.274 38.097 38.460 -0.148 0.000 0.987 115 Y HN 0.232 nan 8.280 nan 0.000 0.495 116 T N 0.780 115.383 114.554 0.082 0.000 2.668 116 T HA -0.033 4.727 4.350 0.684 0.000 0.262 116 T C 0.620 175.273 174.700 -0.077 0.000 1.045 116 T CA 1.161 63.248 62.100 -0.021 0.000 1.152 116 T CB -0.171 68.738 68.868 0.068 0.000 0.864 116 T HN 0.095 nan 8.240 nan 0.000 0.419 117 R N -0.055 120.424 120.500 -0.035 0.000 2.561 117 R HA 0.438 5.188 4.340 0.684 0.000 0.297 117 R C 0.900 177.188 176.300 -0.020 0.000 0.969 117 R CA -0.356 55.720 56.100 -0.040 0.000 0.879 117 R CB 1.369 31.648 30.300 -0.035 0.000 1.178 117 R HN 0.162 nan 8.270 nan 0.000 0.445 118 M N 1.153 120.738 119.600 -0.025 0.000 2.195 118 M HA -0.206 4.685 4.480 0.684 0.000 0.260 118 M C 1.069 177.373 176.300 0.006 0.000 1.066 118 M CA 1.865 57.162 55.300 -0.005 0.000 1.089 118 M CB -0.220 32.373 32.600 -0.012 0.000 1.377 118 M HN 0.567 nan 8.290 nan 0.000 0.411 119 D N -1.484 118.910 120.400 -0.010 0.000 2.340 119 D HA -0.008 5.042 4.640 0.684 0.000 0.220 119 D C -0.092 176.198 176.300 -0.016 0.000 1.039 119 D CA 0.415 54.406 54.000 -0.015 0.000 0.866 119 D CB -0.240 40.539 40.800 -0.035 0.000 0.913 119 D HN 0.036 nan 8.370 nan 0.000 0.523 120 T N 1.224 115.778 114.554 -0.001 0.000 2.770 120 T HA 0.415 5.175 4.350 0.684 0.000 0.283 120 T C -0.699 174.029 174.700 0.047 0.000 0.988 120 T CA -0.759 61.338 62.100 -0.005 0.000 0.957 120 T CB 1.636 70.486 68.868 -0.030 0.000 0.930 120 T HN 0.055 nan 8.240 nan 0.000 0.443 121 L N 3.915 125.186 121.223 0.080 0.000 2.272 121 L HA 0.655 5.406 4.340 0.684 0.000 0.289 121 L C -0.279 176.611 176.870 0.034 0.000 1.032 121 L CA -0.141 54.782 54.840 0.138 0.000 0.810 121 L CB 0.609 42.837 42.059 0.283 0.000 1.205 121 L HN 0.515 nan 8.230 nan 0.000 0.422 122 K N 4.369 124.787 120.400 0.030 0.000 2.471 122 K HA 0.682 5.412 4.320 0.684 0.000 0.252 122 K C -1.964 174.594 176.600 -0.070 0.000 0.938 122 K CA -0.676 55.575 56.287 -0.059 0.000 0.796 122 K CB 1.843 34.295 32.500 -0.081 0.000 1.161 122 K HN 0.491 nan 8.250 nan 0.000 0.425 123 V N 3.412 123.259 119.914 -0.112 0.000 2.444 123 V HA 0.486 5.017 4.120 0.684 0.000 0.294 123 V C -0.719 175.193 176.094 -0.305 0.000 1.022 123 V CA -0.559 61.496 62.300 -0.409 0.000 0.850 123 V CB 1.398 32.749 31.823 -0.788 0.000 0.992 123 V HN 0.941 nan 8.190 nan 0.000 0.426 124 S N 3.637 119.144 115.700 -0.321 0.000 2.588 124 S HA 0.921 5.801 4.470 0.684 0.000 0.275 124 S C -0.624 173.870 174.600 -0.176 0.000 1.130 124 S CA -0.624 57.474 58.200 -0.170 0.000 0.855 124 S CB 2.057 65.169 63.200 -0.148 0.000 1.116 124 S HN 1.413 nan 8.310 nan 0.000 0.472 125 C N -0.278 118.951 119.300 -0.117 0.000 3.321 125 C HA 0.661 5.531 4.460 0.684 0.000 0.329 125 C C 0.906 175.860 174.990 -0.060 0.000 1.394 125 C CA -0.729 58.200 59.018 -0.148 0.000 1.291 125 C CB 0.409 27.846 27.740 -0.505 0.000 1.606 125 C HN 1.015 nan 8.230 nan 0.000 0.463 126 E N 0.408 120.617 120.200 0.015 0.000 2.285 126 E HA 0.013 4.773 4.350 0.684 0.000 0.194 126 E C -0.185 176.450 176.600 0.059 0.000 0.997 126 E CA 0.889 57.315 56.400 0.042 0.000 0.845 126 E CB 0.084 29.822 29.700 0.064 0.000 0.782 126 E HN 0.669 nan 8.360 nan 0.000 0.491 127 N N -0.615 118.132 118.700 0.077 0.000 2.352 127 N HA 0.298 5.449 4.740 0.684 0.000 0.291 127 N C -1.248 174.288 175.510 0.042 0.000 1.040 127 N CA -0.306 52.807 53.050 0.104 0.000 0.864 127 N CB 1.955 40.559 38.487 0.195 0.000 1.440 127 N HN -0.066 nan 8.380 nan 0.000 0.483 128 A N 2.001 124.868 122.820 0.079 0.000 3.077 128 A HA 0.139 4.870 4.320 0.684 0.000 0.255 128 A C -0.655 176.983 177.584 0.090 0.000 1.728 128 A CA 0.045 52.123 52.037 0.070 0.000 1.383 128 A CB -0.411 18.712 19.000 0.206 0.000 1.097 128 A HN 0.591 nan 8.150 nan 0.000 0.634 129 D N 1.761 122.210 120.400 0.081 0.000 2.378 129 D HA 0.496 5.547 4.640 0.684 0.000 0.265 129 D C -0.639 175.785 176.300 0.205 0.000 1.229 129 D CA 0.113 54.210 54.000 0.162 0.000 0.914 129 D CB 1.103 42.020 40.800 0.197 0.000 1.140 129 D HN 0.595 nan 8.370 nan 0.000 0.516 130 L N -1.577 119.718 121.223 0.120 0.000 2.869 130 L HA 0.610 5.360 4.340 0.684 0.000 0.265 130 L C -1.865 175.055 176.870 0.084 0.000 1.011 130 L CA -1.001 53.908 54.840 0.115 0.000 0.913 130 L CB 2.498 44.532 42.059 -0.041 0.000 1.490 130 L HN -0.282 nan 8.230 nan 0.000 0.410 131 D N 1.970 122.410 120.400 0.068 0.000 2.192 131 D HA 0.673 5.723 4.640 0.684 0.000 0.246 131 D C -0.714 175.546 176.300 -0.066 0.000 1.042 131 D CA 0.134 54.120 54.000 -0.023 0.000 0.847 131 D CB 2.836 43.582 40.800 -0.090 0.000 1.186 131 D HN 0.515 nan 8.370 nan 0.000 0.461 132 I N 2.360 122.896 120.570 -0.058 0.000 2.362 132 I HA 0.215 4.795 4.170 0.684 0.000 0.289 132 I C -0.683 175.421 176.117 -0.023 0.000 0.994 132 I CA -0.833 60.412 61.300 -0.092 0.000 1.158 132 I CB 0.873 38.834 38.000 -0.064 0.000 1.315 132 I HN 0.151 nan 8.210 nan 0.000 0.451 133 Y N 5.295 125.655 120.300 0.100 0.000 2.326 133 Y HA 0.430 5.392 4.550 0.687 0.000 0.337 133 Y C 0.103 176.105 175.900 0.169 0.000 1.023 133 Y CA -0.793 57.424 58.100 0.195 0.000 1.143 133 Y CB 1.431 40.071 38.460 0.300 0.000 1.183 133 Y HN 0.191 nan 8.280 nan 0.000 0.485 134 V N 6.040 126.125 119.914 0.286 0.000 2.347 134 V HA 0.355 4.886 4.120 0.684 0.000 0.280 134 V C -0.110 176.130 176.094 0.244 0.000 1.021 134 V CA -0.766 61.661 62.300 0.212 0.000 0.847 134 V CB 0.908 32.765 31.823 0.057 0.000 0.990 134 V HN 0.596 nan 8.190 nan 0.000 0.444 135 I N 4.752 125.485 120.570 0.270 0.000 2.362 135 I HA 0.474 5.054 4.170 0.684 0.000 0.289 135 I C -0.003 176.244 176.117 0.217 0.000 0.994 135 I CA -0.549 60.891 61.300 0.233 0.000 1.158 135 I CB 1.577 39.727 38.000 0.251 0.000 1.315 135 I HN 0.522 nan 8.210 nan 0.000 0.451 136 E N 4.653 124.957 120.200 0.174 0.000 2.222 136 E HA 0.773 5.534 4.350 0.684 0.000 0.272 136 E C -0.049 176.611 176.600 0.101 0.000 0.982 136 E CA -0.514 55.983 56.400 0.160 0.000 0.842 136 E CB 2.658 32.445 29.700 0.146 0.000 1.144 136 E HN 0.853 nan 8.360 nan 0.000 0.397 137 G N 0.596 109.446 108.800 0.083 0.000 2.506 137 G HA2 0.086 4.456 3.960 0.684 0.000 0.292 137 G HA3 0.086 4.456 3.960 0.684 0.000 0.292 137 G C 0.097 175.015 174.900 0.030 0.000 1.425 137 G CA -0.549 44.572 45.100 0.036 0.000 0.788 137 G HN 0.363 nan 8.290 nan 0.000 0.490 138 E N -0.559 119.644 120.200 0.004 0.000 2.106 138 E HA -0.062 4.698 4.350 0.684 0.000 0.192 138 E C 0.741 177.339 176.600 -0.003 0.000 0.984 138 E CA 1.666 58.069 56.400 0.006 0.000 0.806 138 E CB 0.067 29.764 29.700 -0.005 0.000 0.750 138 E HN 0.534 nan 8.360 nan 0.000 0.458 139 N N -2.780 115.898 118.700 -0.037 0.000 3.039 139 N HA 0.283 5.434 4.740 0.684 0.000 0.257 139 N C 0.080 175.506 175.510 -0.140 0.000 1.497 139 N CA -0.006 53.005 53.050 -0.065 0.000 0.861 139 N CB 0.534 38.983 38.487 -0.064 0.000 1.479 139 N HN -0.165 nan 8.380 nan 0.000 0.547 140 A N -0.896 121.788 122.820 -0.228 0.000 1.930 140 A HA -0.115 4.615 4.320 0.684 0.000 0.217 140 A C 1.643 178.842 177.584 -0.642 0.000 1.175 140 A CA 1.259 53.078 52.037 -0.363 0.000 0.627 140 A CB -1.240 17.554 19.000 -0.343 0.000 0.815 140 A HN 0.658 nan 8.150 nan 0.000 0.443 141 Y N 1.551 121.172 120.300 -1.132 0.000 2.165 141 Y HA -0.201 4.758 4.550 0.682 0.000 0.286 141 Y C 1.709 177.391 175.900 -0.364 0.000 1.155 141 Y CA 1.691 59.211 58.100 -0.966 0.000 1.164 141 Y CB -0.527 37.506 38.460 -0.712 0.000 0.978 141 Y HN 0.380 nan 8.280 nan 0.000 0.513 142 D N -0.090 120.145 120.400 -0.274 0.000 2.117 142 D HA -0.165 4.886 4.640 0.684 0.000 0.198 142 D C 2.394 178.625 176.300 -0.115 0.000 0.982 142 D CA 1.607 55.471 54.000 -0.227 0.000 0.828 142 D CB -0.401 40.311 40.800 -0.146 0.000 0.967 142 D HN 0.412 nan 8.370 nan 0.000 0.464 143 I N 0.252 120.787 120.570 -0.058 0.000 2.226 143 I HA -0.220 4.360 4.170 0.684 0.000 0.245 143 I C 2.351 178.567 176.117 0.165 0.000 1.100 143 I CA 0.573 61.910 61.300 0.063 0.000 1.374 143 I CB -0.023 38.025 38.000 0.080 0.000 1.057 143 I HN -0.115 nan 8.210 nan 0.000 0.413 144 V N 0.736 120.747 119.914 0.163 0.000 2.343 144 V HA -0.284 4.247 4.120 0.684 0.000 0.247 144 V C 2.392 178.578 176.094 0.154 0.000 1.051 144 V CA 1.783 64.267 62.300 0.307 0.000 1.036 144 V CB -0.665 31.397 31.823 0.398 0.000 0.654 144 V HN 0.387 nan 8.190 nan 0.000 0.451 145 K N -0.369 120.034 120.400 0.004 0.000 2.097 145 K HA -0.204 4.526 4.320 0.684 0.000 0.206 145 K C 2.266 178.820 176.600 -0.075 0.000 1.049 145 K CA 1.479 57.716 56.287 -0.083 0.000 0.933 145 K CB -0.206 32.158 32.500 -0.227 0.000 0.717 145 K HN 0.546 nan 8.250 nan 0.000 0.442 146 Q N -0.187 119.588 119.800 -0.041 0.000 2.084 146 Q HA -0.167 4.584 4.340 0.684 0.000 0.202 146 Q C 1.960 177.933 176.000 -0.044 0.000 0.978 146 Q CA 1.392 57.176 55.803 -0.033 0.000 0.844 146 Q CB -0.172 28.572 28.738 0.010 0.000 0.898 146 Q HN 0.229 nan 8.270 nan 0.000 0.426 147 F N 1.482 121.307 119.950 -0.210 0.000 2.102 147 F HA -0.160 4.779 4.527 0.688 0.000 0.298 147 F C 2.164 177.717 175.800 -0.412 0.000 1.105 147 F CA 1.243 58.988 58.000 -0.425 0.000 1.239 147 F CB 0.038 38.551 39.000 -0.813 0.000 0.991 147 F HN -0.102 nan 8.300 nan 0.000 0.474 148 R N 0.411 120.735 120.500 -0.293 0.000 2.103 148 R HA -0.206 4.544 4.340 0.684 0.000 0.242 148 R C 2.411 178.510 176.300 -0.335 0.000 1.142 148 R CA 1.588 57.480 56.100 -0.346 0.000 0.960 148 R CB -1.081 29.117 30.300 -0.170 0.000 0.858 148 R HN 0.354 nan 8.270 nan 0.000 0.439 149 R N 0.920 121.271 120.500 -0.249 0.000 2.080 149 R HA -0.126 4.625 4.340 0.684 0.000 0.236 149 R C 2.178 178.328 176.300 -0.251 0.000 1.137 149 R CA 2.191 58.167 56.100 -0.206 0.000 0.943 149 R CB -0.245 29.967 30.300 -0.146 0.000 0.846 149 R HN 0.226 nan 8.270 nan 0.000 0.431 150 V N -0.149 119.571 119.914 -0.322 0.000 3.041 150 V HA -0.048 4.482 4.120 0.684 0.000 0.260 150 V C 1.955 177.802 176.094 -0.411 0.000 1.105 150 V CA 1.443 63.551 62.300 -0.321 0.000 1.125 150 V CB -0.688 30.965 31.823 -0.284 0.000 0.730 150 V HN 0.482 nan 8.190 nan 0.000 0.479 151 I N -1.129 119.090 120.570 -0.584 0.000 3.728 151 I HA 0.682 5.263 4.170 0.684 0.000 0.307 151 I C 1.025 177.036 176.117 -0.176 0.000 1.276 151 I CA 0.477 61.468 61.300 -0.515 0.000 1.285 151 I CB -0.574 36.853 38.000 -0.955 0.000 1.038 151 I HN 0.470 nan 8.210 nan 0.000 0.445 152 G N 2.179 110.868 108.800 -0.186 0.000 2.690 152 G HA2 -0.215 4.155 3.960 0.684 0.000 0.686 152 G HA3 -0.215 4.155 3.960 0.684 0.000 0.686 152 G C -0.380 174.462 174.900 -0.097 0.000 1.277 152 G CA -0.410 44.613 45.100 -0.128 0.000 0.799 152 G HN 0.651 nan 8.290 nan 0.000 0.613 153 R N 0.610 121.034 120.500 -0.127 0.000 2.538 153 R HA 0.341 5.091 4.340 0.684 0.000 0.282 153 R C 0.908 177.133 176.300 -0.126 0.000 1.009 153 R CA 0.452 56.476 56.100 -0.126 0.000 1.063 153 R CB 0.018 30.247 30.300 -0.118 0.000 0.945 153 R HN 0.621 nan 8.270 nan 0.000 0.414 154 S N 3.570 119.223 115.700 -0.079 0.000 2.568 154 S HA -0.088 4.793 4.470 0.684 0.000 0.282 154 S C -0.495 174.096 174.600 -0.014 0.000 1.338 154 S CA -0.357 57.832 58.200 -0.018 0.000 1.045 154 S CB 0.236 63.419 63.200 -0.027 0.000 0.873 154 S HN 0.524 nan 8.310 nan 0.000 0.516 155 Y N 2.932 123.198 120.300 -0.058 0.000 2.987 155 Y HA 0.031 4.950 4.550 0.615 0.000 0.339 155 Y C -0.333 175.644 175.900 0.128 0.000 1.272 155 Y CA 0.470 58.591 58.100 0.035 0.000 1.562 155 Y CB -0.055 38.469 38.460 0.107 0.000 1.253 155 Y HN 0.462 nan 8.280 nan 0.000 0.604 156 I N 9.447 129.563 120.570 -0.757 0.000 2.418 156 I HA 0.316 4.896 4.170 0.684 0.000 0.287 156 I C -2.250 173.300 176.117 -0.944 0.000 1.008 156 I CA -2.210 58.742 61.300 -0.580 0.000 1.104 156 I CB 1.886 39.715 38.000 -0.284 0.000 1.264 156 I HN 0.528 nan 8.210 nan 0.000 0.438 157 P HA 0.346 nan 4.420 nan 0.000 0.278 157 P C -2.736 174.341 177.300 -0.370 0.000 1.258 157 P CA -1.950 60.757 63.100 -0.656 0.000 0.811 157 P CB 0.225 31.425 31.700 -0.834 0.000 1.063 158 P HA 0.099 nan 4.420 nan 0.000 0.272 158 P C 0.797 177.841 177.300 -0.426 0.000 1.230 158 P CA -0.162 62.694 63.100 -0.408 0.000 0.788 158 P CB 0.991 32.347 31.700 -0.574 0.000 0.949 159 K N 1.353 121.565 120.400 -0.314 0.000 2.148 159 K HA -0.132 4.598 4.320 0.684 0.000 0.204 159 K C 1.881 178.352 176.600 -0.215 0.000 1.050 159 K CA 1.235 57.285 56.287 -0.394 0.000 0.942 159 K CB -0.539 31.532 32.500 -0.716 0.000 0.724 159 K HN 0.469 nan 8.250 nan 0.000 0.446 160 F N -0.072 119.801 119.950 -0.129 0.000 2.307 160 F HA -0.037 4.897 4.527 0.677 0.000 0.301 160 F C 1.634 177.411 175.800 -0.039 0.000 1.076 160 F CA 0.793 58.741 58.000 -0.087 0.000 1.383 160 F CB -0.841 38.094 39.000 -0.109 0.000 1.055 160 F HN -0.097 nan 8.300 nan 0.000 0.526 161 A N -0.682 121.825 122.820 -0.521 0.000 2.235 161 A HA 0.104 4.835 4.320 0.684 0.000 0.208 161 A C 1.412 178.928 177.584 -0.112 0.000 1.172 161 A CA 0.349 52.198 52.037 -0.313 0.000 0.786 161 A CB -1.507 17.156 19.000 -0.562 0.000 0.804 161 A HN 0.476 nan 8.150 nan 0.000 0.479 162 F N -0.315 119.564 119.950 -0.118 0.000 2.732 162 F HA 0.256 5.188 4.527 0.675 0.000 0.303 162 F C 1.742 177.436 175.800 -0.177 0.000 1.110 162 F CA -0.043 57.903 58.000 -0.091 0.000 1.355 162 F CB 0.166 39.106 39.000 -0.100 0.000 1.081 162 F HN 0.262 nan 8.300 nan 0.000 0.565 163 G N -0.350 108.440 108.800 -0.017 0.000 2.508 163 G HA2 0.150 4.520 3.960 0.684 0.000 0.278 163 G HA3 0.150 4.520 3.960 0.684 0.000 0.278 163 G C -1.107 173.885 174.900 0.153 0.000 1.389 163 G CA -0.377 44.682 45.100 -0.068 0.000 1.050 163 G HN 0.043 nan 8.290 nan 0.000 0.522 164 F N 0.083 120.188 119.950 0.258 0.000 2.385 164 F HA 0.645 5.584 4.527 0.687 0.000 0.336 164 F C 0.442 176.326 175.800 0.141 0.000 1.100 164 F CA -0.468 57.657 58.000 0.209 0.000 1.116 164 F CB 1.454 40.624 39.000 0.284 0.000 1.166 164 F HN 0.537 nan 8.300 nan 0.000 0.511 165 G N 3.662 111.942 108.800 -0.867 0.000 2.519 165 G HA2 0.509 4.879 3.960 0.684 0.000 0.307 165 G HA3 0.509 4.879 3.960 0.684 0.000 0.307 165 G C -2.170 172.237 174.900 -0.821 0.000 1.266 165 G CA -0.657 44.121 45.100 -0.537 0.000 0.970 165 G HN 0.669 nan 8.290 nan 0.000 0.481 166 Q N -0.301 119.344 119.800 -0.258 0.000 2.323 166 Q HA 0.727 5.477 4.340 0.684 0.000 0.271 166 Q C -0.415 175.743 176.000 0.264 0.000 1.048 166 Q CA -0.183 55.588 55.803 -0.053 0.000 0.792 166 Q CB 1.646 30.379 28.738 -0.007 0.000 1.280 166 Q HN 1.082 nan 8.270 nan 0.000 0.441 167 S N 2.663 118.503 115.700 0.234 0.000 2.579 167 S HA 0.921 5.802 4.470 0.684 0.000 0.272 167 S C -1.309 173.389 174.600 0.163 0.000 1.141 167 S CA -0.831 57.551 58.200 0.303 0.000 0.843 167 S CB 1.567 nan 63.200 nan 0.000 1.122 167 S HN 0.582 nan 8.310 nan 0.000 0.468 168 R N 0.529 120.859 120.500 -0.283 0.000 2.561 168 R HA 0.318 5.068 4.340 0.684 0.000 0.266 168 R C -2.088 174.149 176.300 -0.104 0.000 1.091 168 R CA -0.598 55.259 56.100 -0.404 0.000 0.927 168 R CB 0.860 30.677 30.300 -0.805 0.000 1.240 168 R HN 0.777 nan 8.270 nan 0.000 0.449 169 W N 5.665 126.917 121.300 -0.081 0.000 2.724 169 W HA 0.364 5.436 4.660 0.687 0.000 0.347 169 W C 0.346 176.809 176.519 -0.093 0.000 1.338 169 W CA 0.785 58.144 57.345 0.023 0.000 1.450 169 W CB 0.055 29.561 29.460 0.077 0.000 1.534 169 W HN 0.896 nan 8.180 nan 0.000 0.508 170 G N 4.762 113.700 108.800 0.229 0.000 3.465 170 G HA2 -0.187 4.183 3.960 0.684 0.000 0.219 170 G HA3 -0.187 4.183 3.960 0.684 0.000 0.219 170 G C -0.530 174.467 174.900 0.162 0.000 0.984 170 G CA -0.631 44.519 45.100 0.083 0.000 0.864 170 G HN 0.163 nan 8.290 nan 0.000 0.485 171 Y N 2.529 122.877 120.300 0.080 0.000 2.650 171 Y HA 0.494 5.453 4.550 0.682 0.000 0.331 171 Y C 1.627 177.565 175.900 0.063 0.000 1.165 171 Y CA 0.902 58.914 58.100 -0.146 0.000 1.473 171 Y CB 0.783 38.891 38.460 -0.586 0.000 1.224 171 Y HN 0.076 nan 8.280 nan 0.000 0.533 172 T N -0.167 114.538 114.554 0.252 0.000 3.232 172 T HA 0.049 4.810 4.350 0.684 0.000 0.259 172 T C 0.657 175.565 174.700 0.347 0.000 0.987 172 T CA 0.651 62.952 62.100 0.334 0.000 1.096 172 T CB 0.148 69.121 68.868 0.174 0.000 1.131 172 T HN 0.622 nan 8.240 nan 0.000 0.445 173 T N 0.396 115.041 114.554 0.152 0.000 2.912 173 T HA 0.480 5.241 4.350 0.684 0.000 0.280 173 T C 0.918 175.655 174.700 0.061 0.000 0.989 173 T CA -0.670 61.398 62.100 -0.053 0.000 0.995 173 T CB 1.644 70.457 68.868 -0.091 0.000 1.077 173 T HN -0.009 nan 8.240 nan 0.000 0.531 174 K N 0.084 120.316 120.400 -0.280 0.000 2.063 174 K HA -0.107 4.623 4.320 0.684 0.000 0.208 174 K C 2.319 178.964 176.600 0.074 0.000 1.048 174 K CA 1.407 57.538 56.287 -0.261 0.000 0.928 174 K CB -0.035 32.102 32.500 -0.605 0.000 0.713 174 K HN 0.543 nan 8.250 nan 0.000 0.442 175 E N 1.027 121.233 120.200 0.010 0.000 2.150 175 E HA -0.168 4.592 4.350 0.684 0.000 0.193 175 E C 1.540 178.170 176.600 0.050 0.000 0.985 175 E CA 1.023 57.449 56.400 0.043 0.000 0.814 175 E CB -0.187 29.513 29.700 -0.001 0.000 0.752 175 E HN 0.297 nan 8.360 nan 0.000 0.466 176 D N 0.048 120.462 120.400 0.024 0.000 2.104 176 D HA -0.151 4.899 4.640 0.684 0.000 0.194 176 D C 1.872 178.042 176.300 -0.217 0.000 0.994 176 D CA 0.919 54.857 54.000 -0.102 0.000 0.830 176 D CB -0.442 40.269 40.800 -0.148 0.000 0.959 176 D HN 0.189 nan 8.370 nan 0.000 0.452 177 F N 0.943 120.940 119.950 0.079 0.000 2.146 177 F HA 0.003 4.941 4.527 0.686 0.000 0.298 177 F C 2.589 178.454 175.800 0.109 0.000 1.096 177 F CA 0.773 58.840 58.000 0.111 0.000 1.275 177 F CB -0.249 38.996 39.000 0.409 0.000 1.008 177 F HN -0.189 nan 8.300 nan 0.000 0.480 178 R N 0.063 120.769 120.500 0.343 0.000 2.105 178 R HA -0.160 4.590 4.340 0.684 0.000 0.239 178 R C 2.387 178.726 176.300 0.064 0.000 1.135 178 R CA 1.280 57.500 56.100 0.200 0.000 0.967 178 R CB -0.723 29.693 30.300 0.193 0.000 0.861 178 R HN 0.294 nan 8.270 nan 0.000 0.442 179 A N 0.373 123.204 122.820 0.017 0.000 1.969 179 A HA -0.071 4.659 4.320 0.684 0.000 0.218 179 A C 2.292 179.829 177.584 -0.080 0.000 1.169 179 A CA 1.059 53.062 52.037 -0.057 0.000 0.635 179 A CB -0.280 18.693 19.000 -0.045 0.000 0.810 179 A HN 0.109 nan 8.150 nan 0.000 0.445 180 V N -0.034 119.875 119.914 -0.008 0.000 2.295 180 V HA -0.246 4.285 4.120 0.684 0.000 0.246 180 V C 3.069 179.285 176.094 0.203 0.000 1.049 180 V CA 1.906 64.305 62.300 0.164 0.000 1.024 180 V CB -1.322 30.492 31.823 -0.014 0.000 0.648 180 V HN 0.601 nan 8.190 nan 0.000 0.447 181 A N -0.094 122.789 122.820 0.105 0.000 1.865 181 A HA -0.316 4.414 4.320 0.684 0.000 0.217 181 A C 2.355 179.960 177.584 0.035 0.000 1.191 181 A CA 2.480 54.564 52.037 0.078 0.000 0.623 181 A CB -0.579 18.442 19.000 0.036 0.000 0.826 181 A HN 0.525 nan 8.150 nan 0.000 0.444 182 K N -0.850 119.527 120.400 -0.038 0.000 2.026 182 K HA -0.119 4.611 4.320 0.684 0.000 0.208 182 K C 2.071 178.545 176.600 -0.210 0.000 1.048 182 K CA 1.457 57.678 56.287 -0.110 0.000 0.929 182 K CB -0.579 31.848 32.500 -0.121 0.000 0.713 182 K HN 0.402 nan 8.250 nan 0.000 0.439 183 G N -0.175 108.375 108.800 -0.417 0.000 2.440 183 G HA2 -0.254 4.117 3.960 0.684 0.000 0.218 183 G HA3 -0.254 4.117 3.960 0.684 0.000 0.218 183 G C 1.161 175.823 174.900 -0.396 0.000 1.154 183 G CA 1.013 45.574 45.100 -0.899 0.000 0.767 183 G HN 0.305 nan 8.290 nan 0.000 0.552 184 Y N 0.474 120.752 120.300 -0.036 0.000 2.130 184 Y HA 0.066 5.029 4.550 0.687 0.000 0.287 184 Y C 3.120 178.994 175.900 -0.042 0.000 1.124 184 Y CA 1.216 59.355 58.100 0.065 0.000 1.118 184 Y CB -0.118 38.429 38.460 0.145 0.000 0.994 184 Y HN -0.061 nan 8.280 nan 0.000 0.497 185 R N 0.547 121.087 120.500 0.066 0.000 2.096 185 R HA -0.139 4.611 4.340 0.684 0.000 0.235 185 R C 1.871 178.037 176.300 -0.225 0.000 1.127 185 R CA 1.346 57.399 56.100 -0.078 0.000 0.968 185 R CB -0.500 29.754 30.300 -0.076 0.000 0.861 185 R HN 0.533 nan 8.270 nan 0.000 0.440 186 E N 0.034 120.132 120.200 -0.170 0.000 2.274 186 E HA -0.078 4.682 4.350 0.684 0.000 0.194 186 E C 0.804 177.340 176.600 -0.107 0.000 0.996 186 E CA 0.631 56.927 56.400 -0.173 0.000 0.840 186 E CB -0.017 29.610 29.700 -0.122 0.000 0.772 186 E HN 0.429 nan 8.360 nan 0.000 0.491 187 N N -0.164 118.493 118.700 -0.072 0.000 2.270 187 N HA 0.025 5.175 4.740 0.684 0.000 0.198 187 N C -0.733 174.860 175.510 0.139 0.000 1.117 187 N CA -0.033 53.040 53.050 0.039 0.000 0.845 187 N CB 0.403 38.887 38.487 -0.006 0.000 0.980 187 N HN 0.130 nan 8.380 nan 0.000 0.486 188 H N -0.546 118.524 119.070 -0.001 0.000 2.791 188 H HA -0.161 4.805 4.556 0.684 0.000 0.302 188 H C -0.474 174.853 175.328 -0.002 0.000 1.198 188 H CA 0.550 56.596 56.048 -0.003 0.000 1.145 188 H CB -1.783 27.973 29.762 -0.010 0.000 1.385 188 H HN 0.348 nan 8.280 nan 0.000 0.409 189 I N 2.082 122.710 120.570 0.097 0.000 2.325 189 I HA 0.157 4.737 4.170 0.684 0.000 0.291 189 I C -1.815 174.346 176.117 0.073 0.000 1.019 189 I CA -1.665 59.696 61.300 0.102 0.000 1.302 189 I CB 1.094 39.194 38.000 0.167 0.000 1.401 189 I HN -0.162 nan 8.210 nan 0.000 0.485 190 P HA 0.273 nan 4.420 nan 0.000 0.268 190 P C -0.680 176.544 177.300 -0.127 0.000 1.205 190 P CA 0.075 62.926 63.100 -0.415 0.000 0.771 190 P CB 0.796 31.793 31.700 -1.172 0.000 0.858 191 I N 0.959 121.519 120.570 -0.016 0.000 2.800 191 I HA 0.219 4.799 4.170 0.684 0.000 0.294 191 I C -0.931 175.290 176.117 0.174 0.000 1.538 191 I CA -0.271 61.158 61.300 0.215 0.000 1.010 191 I CB 2.414 40.445 38.000 0.052 0.000 1.381 191 I HN 0.164 nan 8.210 nan 0.000 0.462 192 D N 4.432 124.945 120.400 0.189 0.000 2.399 192 D HA 0.380 5.430 4.640 0.684 0.000 0.269 192 D C -0.751 175.534 176.300 -0.026 0.000 1.105 192 D CA 0.295 54.359 54.000 0.107 0.000 0.844 192 D CB 0.665 41.594 40.800 0.216 0.000 1.372 192 D HN 0.316 nan 8.370 nan 0.000 0.517 193 M N 1.087 120.658 119.600 -0.050 0.000 2.386 193 M HA 0.476 5.367 4.480 0.684 0.000 0.293 193 M C -1.491 174.715 176.300 -0.158 0.000 1.120 193 M CA -0.493 54.707 55.300 -0.167 0.000 0.909 193 M CB 3.299 35.780 32.600 -0.198 0.000 1.661 193 M HN -0.248 nan 8.290 nan 0.000 0.452 194 I N 2.182 122.656 120.570 -0.160 0.000 2.436 194 I HA 0.401 4.982 4.170 0.684 0.000 0.289 194 I C -1.283 174.835 176.117 0.001 0.000 1.010 194 I CA -0.788 60.540 61.300 0.046 0.000 1.098 194 I CB 1.442 39.564 38.000 0.203 0.000 1.266 194 I HN 0.520 nan 8.210 nan 0.000 0.434 195 Y N 5.700 126.074 120.300 0.124 0.000 2.299 195 Y HA 0.444 5.404 4.550 0.683 0.000 0.326 195 Y C 0.305 176.472 175.900 0.446 0.000 1.164 195 Y CA -0.340 57.817 58.100 0.095 0.000 1.234 195 Y CB 1.051 39.336 38.460 -0.291 0.000 1.219 195 Y HN 0.351 nan 8.280 nan 0.000 0.497 196 M N 3.469 123.396 119.600 0.545 0.000 2.072 196 M HA 0.215 5.106 4.480 0.684 0.000 0.331 196 M C -0.824 175.869 176.300 0.655 0.000 1.004 196 M CA -0.588 55.067 55.300 0.591 0.000 0.952 196 M CB 1.012 33.606 32.600 -0.009 0.000 1.511 196 M HN 0.632 nan 8.290 nan 0.000 0.422 197 D N 2.180 122.991 120.400 0.685 0.000 2.478 197 D HA 0.276 5.327 4.640 0.684 0.000 0.269 197 D C 1.341 177.891 176.300 0.418 0.000 1.232 197 D CA -0.393 53.907 54.000 0.499 0.000 1.059 197 D CB 0.969 42.046 40.800 0.462 0.000 1.104 197 D HN 0.704 nan 8.370 nan 0.000 0.566 198 I N -1.615 119.017 120.570 0.104 0.000 2.623 198 I HA -0.183 4.397 4.170 0.684 0.000 0.261 198 I C 0.717 176.912 176.117 0.128 0.000 1.204 198 I CA 1.191 62.512 61.300 0.035 0.000 1.444 198 I CB -0.234 37.635 38.000 -0.219 0.000 1.094 198 I HN 0.062 nan 8.210 nan 0.000 0.451 199 D N 0.971 121.523 120.400 0.254 0.000 2.363 199 D HA -0.125 4.925 4.640 0.684 0.000 0.220 199 D C 1.871 178.257 176.300 0.144 0.000 0.994 199 D CA 1.047 55.148 54.000 0.168 0.000 0.890 199 D CB -0.117 40.844 40.800 0.268 0.000 0.906 199 D HN 0.752 nan 8.370 nan 0.000 0.530 200 Y N -0.097 120.318 120.300 0.191 0.000 2.516 200 Y HA 0.171 5.132 4.550 0.684 0.000 0.291 200 Y C 1.080 176.993 175.900 0.022 0.000 1.131 200 Y CA -0.250 57.967 58.100 0.195 0.000 1.281 200 Y CB -0.361 38.159 38.460 0.100 0.000 1.013 200 Y HN -0.232 nan 8.280 nan 0.000 0.554 201 M N 1.348 120.436 119.600 -0.854 0.000 2.198 201 M HA 0.086 4.977 4.480 0.684 0.000 0.315 201 M C -0.117 175.941 176.300 -0.405 0.000 1.134 201 M CA -0.331 54.545 55.300 -0.706 0.000 1.171 201 M CB 0.513 32.707 32.600 -0.677 0.000 1.413 201 M HN 0.077 nan 8.290 nan 0.000 0.467 202 Q N 1.718 121.324 119.800 -0.323 0.000 2.337 202 Q HA 0.057 4.807 4.340 0.684 0.000 0.255 202 Q C -0.985 174.799 176.000 -0.360 0.000 0.997 202 Q CA 0.348 55.984 55.803 -0.279 0.000 0.925 202 Q CB 0.043 28.662 28.738 -0.198 0.000 1.212 202 Q HN 0.537 nan 8.270 nan 0.000 0.436 203 D N 4.975 125.113 120.400 -0.436 0.000 2.701 203 D HA -0.267 4.783 4.640 0.684 0.000 0.235 203 D C -0.707 175.392 176.300 -0.335 0.000 1.155 203 D CA 1.107 54.842 54.000 -0.442 0.000 0.649 203 D CB -1.090 39.572 40.800 -0.229 0.000 1.050 203 D HN 0.777 nan 8.370 nan 0.000 0.425 204 F N -2.641 117.209 119.950 -0.167 0.000 3.034 204 F HA -0.291 4.645 4.527 0.682 0.000 0.286 204 F C 0.984 176.665 175.800 -0.198 0.000 0.804 204 F CA 0.790 58.695 58.000 -0.158 0.000 1.161 204 F CB -2.042 36.947 39.000 -0.019 0.000 1.317 204 F HN 0.085 nan 8.300 nan 0.000 0.453 205 K N 1.389 121.657 120.400 -0.220 0.000 2.285 205 K HA 0.190 4.921 4.320 0.684 0.000 0.286 205 K C 0.212 176.687 176.600 -0.208 0.000 1.072 205 K CA -0.734 55.362 56.287 -0.318 0.000 0.913 205 K CB 0.463 32.489 32.500 -0.790 0.000 1.067 205 K HN -0.038 nan 8.250 nan 0.000 0.479 206 D N 2.207 122.562 120.400 -0.075 0.000 2.571 206 D HA -0.116 4.934 4.640 0.684 0.000 0.231 206 D C 0.203 176.357 176.300 -0.244 0.000 1.133 206 D CA 0.838 54.644 54.000 -0.324 0.000 0.862 206 D CB 0.042 40.645 40.800 -0.327 0.000 1.179 206 D HN 0.433 nan 8.370 nan 0.000 0.474 207 F N -1.465 118.390 119.950 -0.158 0.000 3.018 207 F HA -0.262 4.671 4.527 0.676 0.000 0.287 207 F C 0.967 176.332 175.800 -0.725 0.000 0.813 207 F CA 0.787 58.593 58.000 -0.325 0.000 1.209 207 F CB -2.591 36.150 39.000 -0.432 0.000 1.321 207 F HN 0.326 nan 8.300 nan 0.000 0.477 208 T N -3.209 111.202 114.554 -0.238 0.000 2.888 208 T HA 0.926 5.686 4.350 0.684 0.000 0.288 208 T C -0.494 174.241 174.700 0.059 0.000 1.063 208 T CA -0.808 61.168 62.100 -0.205 0.000 1.010 208 T CB 2.753 71.496 68.868 -0.209 0.000 1.214 208 T HN 0.124 nan 8.240 nan 0.000 0.533 209 V N 1.841 121.820 119.914 0.110 0.000 2.841 209 V HA 0.465 4.996 4.120 0.684 0.000 0.310 209 V C -0.233 175.874 176.094 0.021 0.000 1.090 209 V CA -1.224 61.085 62.300 0.015 0.000 0.930 209 V CB 1.972 33.717 31.823 -0.131 0.000 1.014 209 V HN 1.044 nan 8.190 nan 0.000 0.425 210 N N 3.047 121.774 118.700 0.044 0.000 2.411 210 N HA -0.002 5.148 4.740 0.684 0.000 0.282 210 N C 0.967 176.541 175.510 0.107 0.000 1.322 210 N CA 0.515 53.595 53.050 0.049 0.000 0.943 210 N CB 0.703 39.220 38.487 0.049 0.000 1.266 210 N HN 0.754 nan 8.380 nan 0.000 0.486 211 E N 2.588 122.823 120.200 0.057 0.000 2.358 211 E HA -0.137 4.623 4.350 0.684 0.000 0.195 211 E C 1.334 177.954 176.600 0.033 0.000 1.010 211 E CA 0.452 56.899 56.400 0.078 0.000 0.856 211 E CB 0.360 30.104 29.700 0.072 0.000 0.795 211 E HN 0.607 nan 8.360 nan 0.000 0.504 212 K N 1.083 121.474 120.400 -0.014 0.000 2.025 212 K HA -0.111 4.620 4.320 0.684 0.000 0.207 212 K C 1.622 178.152 176.600 -0.117 0.000 1.049 212 K CA 1.205 57.461 56.287 -0.052 0.000 0.933 212 K CB 0.179 32.643 32.500 -0.060 0.000 0.714 212 K HN -0.009 nan 8.250 nan 0.000 0.438 213 N N -0.207 118.375 118.700 -0.197 0.000 2.354 213 N HA -0.053 5.098 4.740 0.684 0.000 0.179 213 N C -0.259 174.807 175.510 -0.740 0.000 1.021 213 N CA 0.817 53.577 53.050 -0.485 0.000 0.887 213 N CB 0.227 38.346 38.487 -0.613 0.000 0.974 213 N HN 0.076 nan 8.380 nan 0.000 0.437 214 F N 0.145 120.086 119.950 -0.015 0.000 2.550 214 F HA 0.394 5.335 4.527 0.689 0.000 0.348 214 F C -1.714 174.131 175.800 0.074 0.000 1.219 214 F CA -2.069 55.954 58.000 0.038 0.000 1.203 214 F CB 1.811 40.880 39.000 0.115 0.000 1.436 214 F HN -0.158 nan 8.300 nan 0.000 0.541 215 P HA -0.141 nan 4.420 nan 0.000 0.218 215 P C 0.335 177.729 177.300 0.157 0.000 1.149 215 P CA 1.449 64.620 63.100 0.119 0.000 0.817 215 P CB 0.382 32.119 31.700 0.062 0.000 0.785 216 D N -1.875 118.643 120.400 0.197 0.000 2.513 216 D HA 0.082 5.132 4.640 0.684 0.000 0.295 216 D C 0.373 176.827 176.300 0.256 0.000 1.202 216 D CA -0.805 53.303 54.000 0.181 0.000 0.849 216 D CB -0.373 40.499 40.800 0.120 0.000 1.116 216 D HN -0.222 nan 8.370 nan 0.000 0.502 217 F N 2.668 122.692 119.950 0.123 0.000 2.126 217 F HA 0.008 4.943 4.527 0.680 0.000 0.299 217 F C -1.059 174.764 175.800 0.037 0.000 1.096 217 F CA 0.897 58.956 58.000 0.098 0.000 1.255 217 F CB -0.885 38.118 39.000 0.005 0.000 0.997 217 F HN 0.253 nan 8.300 nan 0.000 0.479 218 P HA -0.160 nan 4.420 nan 0.000 0.216 218 P C 1.477 178.666 177.300 -0.186 0.000 1.150 218 P CA 1.692 64.671 63.100 -0.201 0.000 0.837 218 P CB -0.065 31.586 31.700 -0.082 0.000 0.786 219 E N -1.607 118.555 120.200 -0.063 0.000 2.107 219 E HA -0.123 4.637 4.350 0.684 0.000 0.191 219 E C 1.827 178.407 176.600 -0.034 0.000 0.982 219 E CA 0.774 57.151 56.400 -0.038 0.000 0.809 219 E CB -0.971 28.744 29.700 0.026 0.000 0.756 219 E HN 0.282 nan 8.360 nan 0.000 0.459 220 F N 1.465 121.328 119.950 -0.145 0.000 2.146 220 F HA -0.166 4.771 4.527 0.684 0.000 0.298 220 F C 2.202 177.807 175.800 -0.325 0.000 1.096 220 F CA 0.701 58.613 58.000 -0.147 0.000 1.275 220 F CB -0.266 38.754 39.000 0.033 0.000 1.008 220 F HN -0.218 nan 8.300 nan 0.000 0.480 221 V N 0.735 120.281 119.914 -0.614 0.000 2.282 221 V HA -0.380 4.150 4.120 0.684 0.000 0.249 221 V C 2.535 178.331 176.094 -0.497 0.000 1.057 221 V CA 2.453 64.337 62.300 -0.693 0.000 1.032 221 V CB -0.796 30.576 31.823 -0.750 0.000 0.645 221 V HN 0.313 nan 8.190 nan 0.000 0.447 222 K N -0.177 120.004 120.400 -0.364 0.000 2.057 222 K HA -0.233 4.497 4.320 0.684 0.000 0.206 222 K C 2.278 178.716 176.600 -0.270 0.000 1.050 222 K CA 1.744 57.869 56.287 -0.270 0.000 0.935 222 K CB -0.188 32.202 32.500 -0.184 0.000 0.715 222 K HN 0.565 nan 8.250 nan 0.000 0.439 223 E N -0.030 119.998 120.200 -0.288 0.000 2.097 223 E HA -0.237 4.523 4.350 0.684 0.000 0.196 223 E C 1.915 178.308 176.600 -0.345 0.000 1.000 223 E CA 1.431 57.668 56.400 -0.272 0.000 0.804 223 E CB 0.074 29.626 29.700 -0.247 0.000 0.740 223 E HN 0.277 nan 8.360 nan 0.000 0.454 224 M N 0.328 119.619 119.600 -0.514 0.000 2.156 224 M HA -0.085 4.805 4.480 0.684 0.000 0.264 224 M C 2.275 178.380 176.300 -0.324 0.000 1.067 224 M CA 1.254 56.287 55.300 -0.445 0.000 1.131 224 M CB -0.787 31.469 32.600 -0.574 0.000 1.368 224 M HN 0.011 nan 8.290 nan 0.000 0.416 225 K N 0.389 120.588 120.400 -0.335 0.000 2.147 225 K HA -0.180 4.551 4.320 0.684 0.000 0.205 225 K C 1.113 177.584 176.600 -0.216 0.000 1.049 225 K CA 1.276 57.392 56.287 -0.286 0.000 0.936 225 K CB 0.058 32.381 32.500 -0.294 0.000 0.722 225 K HN 0.207 nan 8.250 nan 0.000 0.446 226 D N 0.568 120.853 120.400 -0.191 0.000 2.350 226 D HA -0.107 4.943 4.640 0.684 0.000 0.216 226 D C 0.934 177.160 176.300 -0.123 0.000 0.968 226 D CA 0.957 54.873 54.000 -0.141 0.000 0.894 226 D CB 0.196 40.923 40.800 -0.122 0.000 0.909 226 D HN 0.358 nan 8.370 nan 0.000 0.520 227 Q N 0.149 119.865 119.800 -0.141 0.000 2.220 227 Q HA 0.035 4.785 4.340 0.684 0.000 0.205 227 Q C -0.434 175.502 176.000 -0.108 0.000 0.865 227 Q CA -0.107 55.629 55.803 -0.113 0.000 0.960 227 Q CB 0.752 29.422 28.738 -0.114 0.000 1.097 227 Q HN 0.014 nan 8.270 nan 0.000 0.493 228 E N 0.127 120.249 120.200 -0.129 0.000 2.389 228 E HA -0.211 4.550 4.350 0.684 0.000 0.243 228 E C -1.053 175.459 176.600 -0.145 0.000 1.154 228 E CA 0.778 57.100 56.400 -0.130 0.000 0.723 228 E CB -1.646 28.012 29.700 -0.070 0.000 1.261 228 E HN 0.391 nan 8.360 nan 0.000 0.390 229 L N 0.700 121.804 121.223 -0.198 0.000 2.372 229 L HA 0.432 5.183 4.340 0.684 0.000 0.273 229 L C 0.489 177.174 176.870 -0.308 0.000 0.989 229 L CA -0.455 54.259 54.840 -0.211 0.000 0.841 229 L CB 1.577 43.537 42.059 -0.165 0.000 1.225 229 L HN -0.150 nan 8.230 nan 0.000 0.414 230 R N 3.742 124.024 120.500 -0.364 0.000 2.255 230 R HA 0.578 5.329 4.340 0.684 0.000 0.326 230 R C -0.885 175.170 176.300 -0.409 0.000 0.986 230 R CA -0.690 55.129 56.100 -0.467 0.000 0.847 230 R CB 1.550 31.412 30.300 -0.731 0.000 1.111 230 R HN 0.490 nan 8.270 nan 0.000 0.452 231 L N 4.611 125.590 121.223 -0.407 0.000 2.331 231 L HA 0.286 5.037 4.340 0.684 0.000 0.278 231 L C -0.049 176.596 176.870 -0.376 0.000 1.106 231 L CA -0.298 54.322 54.840 -0.367 0.000 0.824 231 L CB 0.677 42.498 42.059 -0.397 0.000 1.142 231 L HN 0.429 nan 8.230 nan 0.000 0.443 232 I N 4.669 125.018 120.570 -0.369 0.000 2.428 232 I HA 0.349 4.929 4.170 0.684 0.000 0.279 232 I C -2.373 173.749 176.117 0.008 0.000 1.040 232 I CA -2.361 58.741 61.300 -0.330 0.000 1.171 232 I CB 0.723 38.318 38.000 -0.676 0.000 1.312 232 I HN 0.241 nan 8.210 nan 0.000 0.470 233 P HA 0.397 nan 4.420 nan 0.000 0.281 233 P C -0.010 177.415 177.300 0.209 0.000 1.249 233 P CA -0.502 62.581 63.100 -0.028 0.000 0.810 233 P CB 1.732 33.204 31.700 -0.379 0.000 1.008 234 I N 2.466 123.052 120.570 0.028 0.000 2.532 234 I HA 0.333 4.913 4.170 0.684 0.000 0.292 234 I C -0.643 175.408 176.117 -0.110 0.000 1.014 234 I CA -0.538 60.442 61.300 -0.534 0.000 1.340 234 I CB 0.411 37.738 38.000 -1.121 0.000 1.422 234 I HN 0.084 nan 8.210 nan 0.000 0.528 235 I N 5.733 126.209 120.570 -0.158 0.000 2.533 235 I HA 0.376 4.957 4.170 0.684 0.000 0.290 235 I C -0.808 175.276 176.117 -0.056 0.000 1.056 235 I CA -0.557 60.652 61.300 -0.152 0.000 1.057 235 I CB 1.732 39.589 38.000 -0.238 0.000 1.240 235 I HN 0.489 nan 8.210 nan 0.000 0.423 236 D N 3.346 123.738 120.400 -0.013 0.000 2.326 236 D HA 0.474 5.524 4.640 0.684 0.000 0.251 236 D C 0.839 177.249 176.300 0.183 0.000 1.023 236 D CA -0.449 53.605 54.000 0.090 0.000 0.966 236 D CB 2.078 42.947 40.800 0.116 0.000 1.156 236 D HN 0.562 nan 8.370 nan 0.000 0.494 237 A N 0.959 123.896 122.820 0.195 0.000 1.930 237 A HA 0.098 4.828 4.320 0.684 0.000 0.217 237 A C 1.282 179.091 177.584 0.375 0.000 1.175 237 A CA 1.345 53.536 52.037 0.258 0.000 0.627 237 A CB -0.659 18.494 19.000 0.254 0.000 0.815 237 A HN 0.491 nan 8.150 nan 0.000 0.443 238 G N -0.273 108.714 108.800 0.312 0.000 2.349 238 G HA2 0.461 4.832 3.960 0.684 0.000 0.281 238 G HA3 0.461 4.832 3.960 0.684 0.000 0.281 238 G C -0.577 174.397 174.900 0.123 0.000 1.182 238 G CA -0.222 44.976 45.100 0.164 0.000 0.899 238 G HN 0.158 nan 8.290 nan 0.000 0.455 239 V N 3.799 123.797 119.914 0.141 0.000 2.364 239 V HA 0.190 4.720 4.120 0.684 0.000 0.272 239 V C 0.823 176.994 176.094 0.129 0.000 1.036 239 V CA -0.882 61.584 62.300 0.277 0.000 0.880 239 V CB 1.171 33.308 31.823 0.523 0.000 0.991 239 V HN 0.830 nan 8.190 nan 0.000 0.460 240 K N 4.131 124.651 120.400 0.200 0.000 2.511 240 K HA 0.089 4.819 4.320 0.684 0.000 0.280 240 K C -0.379 176.190 176.600 -0.052 0.000 1.008 240 K CA -0.253 56.039 56.287 0.009 0.000 1.050 240 K CB 0.587 33.055 32.500 -0.052 0.000 0.889 240 K HN 0.492 nan 8.250 nan 0.000 0.484 241 V N 5.363 125.058 119.914 -0.365 0.000 2.403 241 V HA 0.060 4.590 4.120 0.684 0.000 0.265 241 V C 0.123 175.845 176.094 -0.621 0.000 1.034 241 V CA 0.469 62.345 62.300 -0.706 0.000 1.036 241 V CB 0.011 31.436 31.823 -0.664 0.000 1.032 241 V HN 0.848 nan 8.190 nan 0.000 0.478 242 E N 4.694 124.408 120.200 -0.810 0.000 2.349 242 E HA 0.257 5.017 4.350 0.684 0.000 0.290 242 E C -0.847 175.661 176.600 -0.155 0.000 0.901 242 E CA -0.804 55.396 56.400 -0.333 0.000 0.800 242 E CB 1.213 30.851 29.700 -0.103 0.000 1.303 242 E HN 0.567 nan 8.360 nan 0.000 0.397 243 K N 1.732 122.102 120.400 -0.049 0.000 2.484 243 K HA 0.169 4.899 4.320 0.684 0.000 0.280 243 K C 0.827 177.526 176.600 0.164 0.000 1.013 243 K CA 1.286 57.666 56.287 0.155 0.000 1.029 243 K CB 0.843 33.412 32.500 0.115 0.000 0.902 243 K HN 0.889 nan 8.250 nan 0.000 0.481 244 G N 2.537 111.469 108.800 0.219 0.000 2.258 244 G HA2 -0.299 4.072 3.960 0.684 0.000 0.233 244 G HA3 -0.299 4.072 3.960 0.684 0.000 0.233 244 G C -0.340 174.703 174.900 0.238 0.000 1.006 244 G CA -0.014 45.191 45.100 0.176 0.000 0.620 244 G HN 0.639 nan 8.290 nan 0.000 0.511 245 Y N 2.881 123.267 120.300 0.144 0.000 2.480 245 Y HA 0.536 5.495 4.550 0.682 0.000 0.341 245 Y C 1.328 177.358 175.900 0.216 0.000 1.031 245 Y CA 0.030 58.215 58.100 0.142 0.000 1.295 245 Y CB 0.644 39.173 38.460 0.114 0.000 1.162 245 Y HN 0.425 nan 8.280 nan 0.000 0.523 246 E N 3.291 123.554 120.200 0.105 0.000 2.058 246 E HA -0.177 4.584 4.350 0.684 0.000 0.194 246 E C 1.560 178.114 176.600 -0.076 0.000 0.997 246 E CA 2.016 58.425 56.400 0.015 0.000 0.801 246 E CB 0.139 29.862 29.700 0.038 0.000 0.746 246 E HN 0.688 nan 8.360 nan 0.000 0.450 247 V N 0.605 120.310 119.914 -0.349 0.000 2.287 247 V HA -0.288 4.242 4.120 0.684 0.000 0.248 247 V C 2.171 178.327 176.094 0.103 0.000 1.053 247 V CA 2.220 64.423 62.300 -0.163 0.000 1.027 247 V CB -0.869 30.758 31.823 -0.327 0.000 0.646 247 V HN 0.443 nan 8.190 nan 0.000 0.447 248 Y N 1.317 121.415 120.300 -0.336 0.000 2.114 248 Y HA -0.199 4.761 4.550 0.683 0.000 0.284 248 Y C 2.638 178.665 175.900 0.211 0.000 1.143 248 Y CA 2.006 60.209 58.100 0.171 0.000 1.135 248 Y CB -0.292 38.257 38.460 0.148 0.000 0.980 248 Y HN 0.225 nan 8.280 nan 0.000 0.499 249 E N 0.711 120.889 120.200 -0.038 0.000 2.058 249 E HA -0.235 4.525 4.350 0.684 0.000 0.194 249 E C 2.051 178.530 176.600 -0.200 0.000 0.997 249 E CA 1.807 58.112 56.400 -0.158 0.000 0.801 249 E CB -0.347 29.362 29.700 0.014 0.000 0.746 249 E HN 0.713 nan 8.360 nan 0.000 0.450 250 E N -0.016 120.126 120.200 -0.097 0.000 2.077 250 E HA -0.133 4.627 4.350 0.684 0.000 0.193 250 E C 2.151 178.410 176.600 -0.568 0.000 0.989 250 E CA 1.021 57.311 56.400 -0.183 0.000 0.800 250 E CB -0.257 29.530 29.700 0.144 0.000 0.746 250 E HN 0.316 nan 8.360 nan 0.000 0.452 251 G N 0.614 109.050 108.800 -0.607 0.000 2.408 251 G HA2 -0.198 4.172 3.960 0.684 0.000 0.217 251 G HA3 -0.198 4.172 3.960 0.684 0.000 0.217 251 G C 1.711 176.015 174.900 -0.993 0.000 1.150 251 G CA 0.595 44.915 45.100 -1.301 0.000 0.776 251 G HN 0.102 nan 8.290 nan 0.000 0.542 252 V N 0.915 120.526 119.914 -0.505 0.000 2.270 252 V HA -0.139 4.392 4.120 0.684 0.000 0.245 252 V C 2.640 178.508 176.094 -0.376 0.000 1.043 252 V CA 2.252 64.351 62.300 -0.335 0.000 1.014 252 V CB -0.494 31.104 31.823 -0.376 0.000 0.645 252 V HN 0.438 nan 8.190 nan 0.000 0.447 253 K N 0.431 120.599 120.400 -0.387 0.000 2.044 253 K HA -0.224 4.506 4.320 0.684 0.000 0.210 253 K C 1.532 177.865 176.600 -0.445 0.000 1.049 253 K CA 2.092 58.174 56.287 -0.342 0.000 0.927 253 K CB -0.176 32.151 32.500 -0.289 0.000 0.713 253 K HN 0.454 nan 8.250 nan 0.000 0.443 254 N N 1.145 119.420 118.700 -0.708 0.000 2.268 254 N HA -0.004 5.147 4.740 0.684 0.000 0.204 254 N C -0.670 174.263 175.510 -0.962 0.000 1.124 254 N CA 0.152 52.622 53.050 -0.966 0.000 0.838 254 N CB 0.369 37.881 38.487 -1.625 0.000 0.994 254 N HN 0.212 nan 8.380 nan 0.000 0.489 255 N N 0.638 118.951 118.700 -0.644 0.000 2.740 255 N HA -0.211 4.940 4.740 0.684 0.000 0.248 255 N C -0.372 174.957 175.510 -0.300 0.000 1.062 255 N CA 0.499 53.318 53.050 -0.385 0.000 0.704 255 N CB -1.503 36.843 38.487 -0.234 0.000 0.968 255 N HN 0.375 nan 8.380 nan 0.000 0.547 256 Y N -1.299 118.673 120.300 -0.547 0.000 2.482 256 Y HA 0.269 5.233 4.550 0.690 0.000 0.270 256 Y C 0.893 176.591 175.900 -0.335 0.000 1.152 256 Y CA -0.268 57.508 58.100 -0.541 0.000 1.292 256 Y CB 0.193 38.044 38.460 -1.015 0.000 1.070 256 Y HN 0.054 nan 8.280 nan 0.000 0.528 257 F N -1.145 118.841 119.950 0.059 0.000 2.378 257 F HA 0.333 5.269 4.527 0.683 0.000 0.325 257 F C 0.692 176.556 175.800 0.106 0.000 1.097 257 F CA -1.954 56.102 58.000 0.094 0.000 1.079 257 F CB 0.218 39.196 39.000 -0.037 0.000 1.240 257 F HN -0.309 nan 8.300 nan 0.000 0.519 258 C N 2.449 121.998 119.300 0.414 0.000 2.648 258 C HA 0.283 5.153 4.460 0.684 0.000 0.419 258 C C 0.366 175.526 174.990 0.284 0.000 1.352 258 C CA -0.836 58.372 59.018 0.317 0.000 1.816 258 C CB -1.102 26.856 27.740 0.363 0.000 2.598 258 C HN 0.589 nan 8.230 nan 0.000 0.598 259 K N 2.668 123.229 120.400 0.269 0.000 2.203 259 K HA 0.490 5.220 4.320 0.684 0.000 0.251 259 K C 0.120 176.917 176.600 0.328 0.000 0.944 259 K CA -0.575 55.851 56.287 0.233 0.000 0.829 259 K CB 1.447 34.023 32.500 0.128 0.000 1.125 259 K HN 0.608 nan 8.250 nan 0.000 0.430 260 R N 0.988 121.667 120.500 0.299 0.000 2.840 260 R HA -0.054 4.696 4.340 0.684 0.000 0.282 260 R C 1.307 177.715 176.300 0.180 0.000 1.133 260 R CA 0.004 56.294 56.100 0.317 0.000 1.208 260 R CB 0.218 30.678 30.300 0.266 0.000 1.160 260 R HN 0.789 nan 8.270 nan 0.000 0.576 261 E N 0.888 121.184 120.200 0.159 0.000 2.204 261 E HA -0.201 4.559 4.350 0.684 0.000 0.195 261 E C 0.665 177.204 176.600 -0.100 0.000 0.990 261 E CA 1.660 57.991 56.400 -0.115 0.000 0.821 261 E CB 0.043 29.760 29.700 0.029 0.000 0.750 261 E HN 0.597 nan 8.360 nan 0.000 0.477 262 D N -1.271 119.127 120.400 -0.004 0.000 2.349 262 D HA 0.042 5.093 4.640 0.684 0.000 0.224 262 D C 1.275 177.568 176.300 -0.011 0.000 1.029 262 D CA 0.785 54.781 54.000 -0.007 0.000 0.879 262 D CB 0.254 41.066 40.800 0.020 0.000 0.906 262 D HN 0.331 nan 8.370 nan 0.000 0.528 263 G N 0.146 108.938 108.800 -0.013 0.000 2.195 263 G HA2 -0.294 4.077 3.960 0.684 0.000 0.246 263 G HA3 -0.294 4.077 3.960 0.684 0.000 0.246 263 G C 0.434 175.343 174.900 0.015 0.000 0.984 263 G CA 0.376 45.471 45.100 -0.008 0.000 0.633 263 G HN 0.842 nan 8.290 nan 0.000 0.525 264 S N 0.686 116.408 115.700 0.037 0.000 2.585 264 S HA 0.487 5.367 4.470 0.684 0.000 0.273 264 S C -0.210 174.419 174.600 0.049 0.000 1.339 264 S CA -0.294 57.929 58.200 0.038 0.000 1.028 264 S CB 1.511 64.742 63.200 0.051 0.000 0.906 264 S HN 0.195 nan 8.310 nan 0.000 0.528 265 D N 1.905 122.289 120.400 -0.026 0.000 2.358 265 D HA 0.134 5.185 4.640 0.684 0.000 0.258 265 D C -0.191 176.091 176.300 -0.031 0.000 1.223 265 D CA 0.061 53.971 54.000 -0.150 0.000 0.886 265 D CB 0.025 40.459 40.800 -0.609 0.000 1.120 265 D HN 0.554 nan 8.370 nan 0.000 0.482 266 F N 3.225 123.137 119.950 -0.063 0.000 2.608 266 F HA 0.024 4.961 4.527 0.683 0.000 0.380 266 F C -0.264 175.499 175.800 -0.062 0.000 1.083 266 F CA -0.182 57.792 58.000 -0.043 0.000 1.266 266 F CB 0.499 39.458 39.000 -0.069 0.000 1.076 266 F HN 0.017 nan 8.300 nan 0.000 0.574 267 V N 6.625 125.989 119.914 -0.917 0.000 2.370 267 V HA 0.693 5.224 4.120 0.684 0.000 0.279 267 V C 0.026 175.302 176.094 -1.362 0.000 1.029 267 V CA -0.441 61.321 62.300 -0.897 0.000 0.870 267 V CB 0.756 32.273 31.823 -0.509 0.000 0.984 267 V HN 1.008 nan 8.190 nan 0.000 0.451 268 A N 4.245 126.383 122.820 -1.137 0.000 2.356 268 A HA 0.898 5.628 4.320 0.684 0.000 0.310 268 A C -0.040 177.064 177.584 -0.800 0.000 1.075 268 A CA -0.452 51.044 52.037 -0.901 0.000 0.746 268 A CB 1.446 19.945 19.000 -0.836 0.000 1.221 268 A HN 1.199 nan 8.150 nan 0.000 0.443 269 A N 2.143 124.471 122.820 -0.821 0.000 2.328 269 A HA 0.672 5.403 4.320 0.684 0.000 0.284 269 A C 0.169 177.219 177.584 -0.889 0.000 1.160 269 A CA -0.154 51.355 52.037 -0.880 0.000 0.818 269 A CB 0.097 18.209 19.000 -1.480 0.000 1.087 269 A HN 1.316 nan 8.150 nan 0.000 0.504 270 V N 0.757 120.149 119.914 -0.869 0.000 4.306 270 V HA 0.281 4.812 4.120 0.684 0.000 0.303 270 V C 1.030 176.631 176.094 -0.822 0.000 1.454 270 V CA -0.669 60.772 62.300 -1.432 0.000 0.910 270 V CB -0.466 30.694 31.823 -1.104 0.000 1.241 270 V HN 1.107 nan 8.190 nan 0.000 0.466 271 W N 0.452 121.464 121.300 -0.481 0.000 2.304 271 W HA -0.103 4.966 4.660 0.681 0.000 0.315 271 W C -0.668 175.638 176.519 -0.355 0.000 1.233 271 W CA 1.747 58.834 57.345 -0.430 0.000 1.261 271 W CB -1.698 27.334 29.460 -0.713 0.000 1.150 271 W HN 0.469 nan 8.180 nan 0.000 0.494 272 P HA 0.181 nan 4.420 nan 0.000 0.249 272 P C 0.816 178.116 177.300 -0.000 0.000 1.241 272 P CA 1.438 64.606 63.100 0.113 0.000 0.781 272 P CB 0.015 31.739 31.700 0.041 0.000 1.088 273 G N 0.355 109.117 108.800 -0.063 0.000 2.509 273 G HA2 -0.216 4.154 3.960 0.684 0.000 0.259 273 G HA3 -0.216 4.154 3.960 0.684 0.000 0.259 273 G C -0.892 173.846 174.900 -0.270 0.000 1.169 273 G CA -0.388 44.648 45.100 -0.107 0.000 0.953 273 G HN 0.164 nan 8.290 nan 0.000 0.563 274 D N 2.188 122.427 120.400 -0.269 0.000 2.493 274 D HA 0.484 5.535 4.640 0.684 0.000 0.240 274 D C 1.079 177.095 176.300 -0.473 0.000 1.142 274 D CA 1.457 55.218 54.000 -0.399 0.000 0.872 274 D CB 0.924 41.516 40.800 -0.347 0.000 1.173 274 D HN 0.904 nan 8.370 nan 0.000 0.467 275 T N -0.262 113.921 114.554 -0.618 0.000 2.887 275 T HA 0.497 5.258 4.350 0.684 0.000 0.292 275 T C -0.586 173.584 174.700 -0.883 0.000 1.087 275 T CA -0.916 60.791 62.100 -0.654 0.000 1.009 275 T CB 1.812 70.376 68.868 -0.507 0.000 1.203 275 T HN 0.265 nan 8.240 nan 0.000 0.518 276 H N -0.093 118.567 119.070 -0.683 0.000 2.621 276 H HA 0.582 5.548 4.556 0.683 0.000 0.360 276 H C -1.076 173.874 175.328 -0.630 0.000 1.163 276 H CA -1.117 54.408 56.048 -0.871 0.000 1.194 276 H CB 1.126 29.987 29.762 -1.502 0.000 1.649 276 H HN 0.506 nan 8.280 nan 0.000 0.532 277 F N 2.270 122.214 119.950 -0.011 0.000 2.410 277 F HA 0.303 5.240 4.527 0.684 0.000 0.349 277 F C -1.865 174.220 175.800 0.476 0.000 1.117 277 F CA -2.910 55.206 58.000 0.194 0.000 1.104 277 F CB 0.651 39.737 39.000 0.143 0.000 1.122 277 F HN 0.226 nan 8.300 nan 0.000 0.483 278 P HA -0.064 nan 4.420 nan 0.000 0.266 278 P C -0.340 177.178 177.300 0.363 0.000 1.195 278 P CA -0.028 63.397 63.100 0.542 0.000 0.768 278 P CB 0.525 32.336 31.700 0.185 0.000 0.838 279 D N 3.883 124.476 120.400 0.322 0.000 2.416 279 D HA 0.025 5.076 4.640 0.684 0.000 0.240 279 D C 0.990 177.383 176.300 0.154 0.000 1.250 279 D CA 0.031 54.228 54.000 0.328 0.000 0.967 279 D CB 0.172 41.149 40.800 0.294 0.000 1.059 279 D HN 0.120 nan 8.370 nan 0.000 0.512 280 M N 2.783 122.369 119.600 -0.023 0.000 2.460 280 M HA -0.082 4.808 4.480 0.684 0.000 0.263 280 M C 1.537 177.698 176.300 -0.231 0.000 1.071 280 M CA 0.705 55.825 55.300 -0.300 0.000 1.096 280 M CB -0.293 31.854 32.600 -0.755 0.000 1.408 280 M HN 0.454 nan 8.290 nan 0.000 0.463 281 L N -0.456 120.683 121.223 -0.140 0.000 2.591 281 L HA 0.082 4.832 4.340 0.684 0.000 0.228 281 L C 0.982 177.849 176.870 -0.005 0.000 1.133 281 L CA -0.049 54.710 54.840 -0.135 0.000 0.880 281 L CB -0.375 41.547 42.059 -0.228 0.000 1.033 281 L HN 0.305 nan 8.230 nan 0.000 0.450 282 N N 1.022 119.743 118.700 0.035 0.000 2.426 282 N HA 0.142 5.293 4.740 0.684 0.000 0.257 282 N C -1.999 173.502 175.510 -0.016 0.000 1.002 282 N CA -1.498 51.577 53.050 0.042 0.000 0.942 282 N CB 2.178 40.719 38.487 0.090 0.000 1.112 282 N HN -0.180 nan 8.380 nan 0.000 0.499 283 P HA -0.125 nan 4.420 nan 0.000 0.216 283 P C 0.854 178.120 177.300 -0.056 0.000 1.150 283 P CA 1.230 64.302 63.100 -0.047 0.000 0.837 283 P CB 0.350 32.030 31.700 -0.032 0.000 0.786 284 E N 0.112 120.288 120.200 -0.041 0.000 2.072 284 E HA -0.132 4.628 4.350 0.684 0.000 0.191 284 E C 2.093 178.516 176.600 -0.296 0.000 0.985 284 E CA 1.495 57.851 56.400 -0.073 0.000 0.801 284 E CB -1.295 28.435 29.700 0.049 0.000 0.750 284 E HN 0.193 nan 8.360 nan 0.000 0.452 285 A N 2.048 124.685 122.820 -0.306 0.000 1.902 285 A HA -0.164 4.566 4.320 0.684 0.000 0.217 285 A C 2.285 179.824 177.584 -0.074 0.000 1.181 285 A CA 1.336 53.131 52.037 -0.404 0.000 0.623 285 A CB -0.483 18.460 19.000 -0.094 0.000 0.818 285 A HN 0.071 nan 8.150 nan 0.000 0.443 286 R N -0.486 119.976 120.500 -0.064 0.000 2.091 286 R HA -0.172 4.578 4.340 0.684 0.000 0.238 286 R C 2.395 178.680 176.300 -0.025 0.000 1.136 286 R CA 1.841 57.917 56.100 -0.040 0.000 0.959 286 R CB -0.276 29.958 30.300 -0.110 0.000 0.856 286 R HN 0.664 nan 8.270 nan 0.000 0.437 287 K N -0.130 120.236 120.400 -0.057 0.000 2.057 287 K HA -0.209 4.522 4.320 0.684 0.000 0.206 287 K C 1.937 178.520 176.600 -0.030 0.000 1.050 287 K CA 1.565 57.820 56.287 -0.053 0.000 0.935 287 K CB -0.310 32.164 32.500 -0.043 0.000 0.715 287 K HN 0.216 nan 8.250 nan 0.000 0.439 288 W N 0.658 121.802 121.300 -0.260 0.000 2.355 288 W HA -0.205 4.869 4.660 0.691 0.000 0.309 288 W C 1.673 178.087 176.519 -0.176 0.000 1.206 288 W CA 1.521 58.708 57.345 -0.264 0.000 1.284 288 W CB -0.608 28.537 29.460 -0.525 0.000 1.145 288 W HN 0.116 nan 8.180 nan 0.000 0.502 289 F N 1.379 121.095 119.950 -0.389 0.000 2.113 289 F HA 0.020 4.956 4.527 0.681 0.000 0.297 289 F C 2.388 177.955 175.800 -0.387 0.000 1.103 289 F CA 2.676 60.310 58.000 -0.609 0.000 1.248 289 F CB -0.957 37.935 39.000 -0.180 0.000 0.999 289 F HN -0.063 nan 8.300 nan 0.000 0.475 290 G N -0.410 108.334 108.800 -0.093 0.000 2.432 290 G HA2 -0.271 4.099 3.960 0.684 0.000 0.219 290 G HA3 -0.271 4.099 3.960 0.684 0.000 0.219 290 G C 1.303 176.074 174.900 -0.215 0.000 1.135 290 G CA 1.050 46.070 45.100 -0.133 0.000 0.767 290 G HN 0.315 nan 8.290 nan 0.000 0.550 291 D N 0.432 120.661 120.400 -0.286 0.000 2.263 291 D HA -0.034 5.016 4.640 0.684 0.000 0.208 291 D C 2.337 178.405 176.300 -0.386 0.000 0.971 291 D CA 0.564 54.409 54.000 -0.259 0.000 0.867 291 D CB 0.038 40.726 40.800 -0.187 0.000 0.929 291 D HN 0.222 nan 8.370 nan 0.000 0.492 292 K N -0.070 119.869 120.400 -0.769 0.000 2.365 292 K HA -0.079 4.652 4.320 0.684 0.000 0.199 292 K C 1.605 177.660 176.600 -0.908 0.000 1.045 292 K CA 0.220 55.805 56.287 -1.170 0.000 0.962 292 K CB -0.222 30.858 32.500 -2.368 0.000 0.759 292 K HN 0.342 nan 8.250 nan 0.000 0.469 293 Y N 1.343 121.281 120.300 -0.604 0.000 2.483 293 Y HA -0.139 4.846 4.550 0.724 0.000 0.291 293 Y C 2.309 178.168 175.900 -0.069 0.000 1.143 293 Y CA 0.884 58.834 58.100 -0.250 0.000 1.289 293 Y CB -0.273 37.965 38.460 -0.370 0.000 0.983 293 Y HN 0.029 nan 8.280 nan 0.000 0.556 294 R N -0.743 119.774 120.500 0.027 0.000 2.103 294 R HA -0.228 4.523 4.340 0.684 0.000 0.242 294 R C 2.025 178.398 176.300 0.121 0.000 1.142 294 R CA 1.873 58.013 56.100 0.066 0.000 0.960 294 R CB -0.838 29.473 30.300 0.018 0.000 0.858 294 R HN 0.355 nan 8.270 nan 0.000 0.439 295 F N 1.099 121.036 119.950 -0.022 0.000 2.085 295 F HA -0.285 4.650 4.527 0.680 0.000 0.299 295 F C 1.613 177.502 175.800 0.148 0.000 1.096 295 F CA 1.738 59.766 58.000 0.046 0.000 1.227 295 F CB -0.180 38.835 39.000 0.025 0.000 0.983 295 F HN -0.041 nan 8.300 nan 0.000 0.482 296 L N -0.789 120.514 121.223 0.133 0.000 2.168 296 L HA -0.064 4.687 4.340 0.684 0.000 0.203 296 L C 2.434 179.406 176.870 0.170 0.000 1.078 296 L CA 0.720 55.646 54.840 0.144 0.000 0.780 296 L CB -0.471 41.907 42.059 0.532 0.000 0.939 296 L HN 0.101 nan 8.230 nan 0.000 0.451 297 I N 0.200 120.928 120.570 0.262 0.000 2.208 297 I HA -0.308 4.273 4.170 0.684 0.000 0.245 297 I C 1.853 178.030 176.117 0.099 0.000 1.097 297 I CA 1.239 62.668 61.300 0.215 0.000 1.363 297 I CB -0.333 37.785 38.000 0.198 0.000 1.051 297 I HN 0.246 nan 8.210 nan 0.000 0.413 298 D N 0.477 120.912 120.400 0.058 0.000 2.311 298 D HA -0.178 4.873 4.640 0.684 0.000 0.212 298 D C 1.844 178.125 176.300 -0.031 0.000 0.972 298 D CA 1.051 55.062 54.000 0.017 0.000 0.887 298 D CB -0.154 40.656 40.800 0.016 0.000 0.915 298 D HN 0.525 nan 8.370 nan 0.000 0.497 299 Q N -1.082 118.678 119.800 -0.067 0.000 2.319 299 Q HA 0.319 5.069 4.340 0.684 0.000 0.202 299 Q C 0.916 176.816 176.000 -0.167 0.000 0.896 299 Q CA 0.369 56.105 55.803 -0.111 0.000 0.942 299 Q CB 1.223 29.901 28.738 -0.100 0.000 1.083 299 Q HN 0.236 nan 8.270 nan 0.000 0.510 300 G N 0.830 109.561 108.800 -0.116 0.000 2.175 300 G HA2 -0.152 4.218 3.960 0.684 0.000 0.182 300 G HA3 -0.152 4.218 3.960 0.684 0.000 0.182 300 G C -0.076 174.717 174.900 -0.179 0.000 1.003 300 G CA -0.660 44.348 45.100 -0.154 0.000 0.666 300 G HN 0.171 nan 8.290 nan 0.000 0.506 301 I N 1.288 121.782 120.570 -0.126 0.000 2.441 301 I HA 0.322 4.903 4.170 0.684 0.000 0.287 301 I C 1.011 177.056 176.117 -0.119 0.000 1.049 301 I CA -0.036 61.144 61.300 -0.199 0.000 1.381 301 I CB 1.112 38.999 38.000 -0.189 0.000 1.409 301 I HN 0.249 nan 8.210 nan 0.000 0.523 302 E N 3.571 123.652 120.200 -0.198 0.000 2.583 302 E HA 0.380 5.140 4.350 0.684 0.000 0.213 302 E C 0.461 177.141 176.600 0.132 0.000 0.989 302 E CA -0.252 56.177 56.400 0.048 0.000 0.991 302 E CB 1.244 30.887 29.700 -0.095 0.000 1.040 302 E HN 0.840 nan 8.360 nan 0.000 0.481 303 G N 0.518 109.114 108.800 -0.340 0.000 2.579 303 G HA2 0.527 4.897 3.960 0.684 0.000 0.292 303 G HA3 0.527 4.897 3.960 0.684 0.000 0.292 303 G C -1.644 172.820 174.900 -0.728 0.000 1.484 303 G CA -0.718 44.230 45.100 -0.254 0.000 0.813 303 G HN 0.001 nan 8.290 nan 0.000 0.515 304 F N -0.087 119.978 119.950 0.192 0.000 2.645 304 F HA 0.802 5.719 4.527 0.650 0.000 0.310 304 F C -0.769 175.131 175.800 0.167 0.000 1.102 304 F CA -0.965 57.184 58.000 0.248 0.000 0.952 304 F CB 2.122 41.348 39.000 0.376 0.000 1.326 304 F HN 0.720 nan 8.300 nan 0.000 0.456 305 W N 0.595 121.897 121.300 0.003 0.000 2.950 305 W HA 0.630 5.694 4.660 0.673 0.000 0.340 305 W C -2.081 174.452 176.519 0.023 0.000 1.139 305 W CA -1.580 55.579 57.345 -0.310 0.000 1.188 305 W CB 0.981 29.927 29.460 -0.857 0.000 1.426 305 W HN 0.521 nan 8.180 nan 0.000 0.531 306 N N 0.768 119.565 118.700 0.161 0.000 2.314 306 N HA 0.692 5.842 4.740 0.684 0.000 0.294 306 N C -0.967 174.692 175.510 0.248 0.000 1.029 306 N CA -0.386 52.758 53.050 0.157 0.000 0.845 306 N CB 2.296 40.928 38.487 0.242 0.000 1.321 306 N HN 0.622 nan 8.380 nan 0.000 0.481 307 A N 1.702 124.598 122.820 0.127 0.000 2.483 307 A HA 0.627 5.358 4.320 0.684 0.000 0.286 307 A C 0.098 177.768 177.584 0.143 0.000 1.207 307 A CA -0.448 51.718 52.037 0.216 0.000 0.764 307 A CB 0.840 19.968 19.000 0.213 0.000 1.341 307 A HN 0.706 nan 8.150 nan 0.000 0.428 308 M N 0.144 119.823 119.600 0.130 0.000 2.762 308 M HA -0.159 4.731 4.480 0.684 0.000 0.190 308 M C 0.381 176.709 176.300 0.047 0.000 0.586 308 M CA 1.235 56.580 55.300 0.075 0.000 0.620 308 M CB -2.879 29.733 32.600 0.018 0.000 2.269 308 M HN 0.982 nan 8.290 nan 0.000 0.563 309 N N 0.252 119.010 118.700 0.098 0.000 2.322 309 N HA 0.108 5.258 4.740 0.684 0.000 0.216 309 N C 0.817 176.402 175.510 0.126 0.000 1.144 309 N CA 0.320 53.467 53.050 0.162 0.000 0.830 309 N CB 0.111 38.728 38.487 0.217 0.000 1.034 309 N HN 0.371 nan 8.380 nan 0.000 0.484 310 E N 0.895 121.099 120.200 0.007 0.000 2.106 310 E HA 0.041 4.802 4.350 0.684 0.000 0.192 310 E C -1.689 174.741 176.600 -0.284 0.000 0.984 310 E CA 0.710 57.085 56.400 -0.042 0.000 0.806 310 E CB -1.144 28.614 29.700 0.097 0.000 0.750 310 E HN 0.571 nan 8.360 nan 0.000 0.458 311 P HA 0.200 nan 4.420 nan 0.000 0.288 311 P C -0.959 176.243 177.300 -0.163 0.000 1.267 311 P CA -0.201 62.527 63.100 -0.619 0.000 0.815 311 P CB 1.559 32.209 31.700 -1.750 0.000 0.989 312 A N 4.147 126.929 122.820 -0.064 0.000 2.425 312 A HA 0.452 5.183 4.320 0.684 0.000 0.249 312 A C 0.172 177.758 177.584 0.002 0.000 1.084 312 A CA -0.198 51.867 52.037 0.047 0.000 0.781 312 A CB -0.493 18.529 19.000 0.036 0.000 1.019 312 A HN 0.513 nan 8.150 nan 0.000 0.490 313 I N 2.630 123.235 120.570 0.059 0.000 2.468 313 I HA 0.239 4.820 4.170 0.684 0.000 0.285 313 I C -0.182 175.981 176.117 0.078 0.000 1.039 313 I CA -0.426 60.860 61.300 -0.022 0.000 1.074 313 I CB 1.591 39.592 38.000 0.001 0.000 1.228 313 I HN 0.656 nan 8.210 nan 0.000 0.436 314 F N 5.341 125.170 119.950 -0.201 0.000 2.206 314 F HA 0.005 4.943 4.527 0.685 0.000 0.298 314 F C 0.588 176.413 175.800 0.041 0.000 1.090 314 F CA 0.161 58.086 58.000 -0.124 0.000 1.323 314 F CB -0.537 38.342 39.000 -0.202 0.000 1.028 314 F HN 0.489 nan 8.300 nan 0.000 0.492 315 Y N -3.656 116.689 120.300 0.075 0.000 2.732 315 Y HA 0.476 5.438 4.550 0.685 0.000 0.342 315 Y C -0.576 175.274 175.900 -0.083 0.000 1.203 315 Y CA -2.092 56.007 58.100 -0.001 0.000 1.092 315 Y CB 0.258 38.720 38.460 0.004 0.000 1.345 315 Y HN -0.157 nan 8.280 nan 0.000 0.458 316 S N -0.060 115.695 115.700 0.093 0.000 2.747 316 S HA 0.535 5.416 4.470 0.684 0.000 0.300 316 S C 0.318 174.963 174.600 0.075 0.000 1.121 316 S CA -0.078 58.080 58.200 -0.069 0.000 0.995 316 S CB 1.488 64.704 63.200 0.027 0.000 1.113 316 S HN 0.766 nan 8.310 nan 0.000 0.547 317 S N 0.880 116.545 115.700 -0.059 0.000 2.368 317 S HA -0.101 4.779 4.470 0.684 0.000 0.225 317 S C 1.706 176.329 174.600 0.038 0.000 1.030 317 S CA 1.735 59.938 58.200 0.004 0.000 0.999 317 S CB -0.689 62.475 63.200 -0.061 0.000 0.844 317 S HN 0.809 nan 8.310 nan 0.000 0.459 318 E N 1.100 121.328 120.200 0.048 0.000 2.058 318 E HA -0.054 4.707 4.350 0.684 0.000 0.194 318 E C 2.286 178.921 176.600 0.058 0.000 0.997 318 E CA 1.200 57.638 56.400 0.064 0.000 0.801 318 E CB -0.760 29.000 29.700 0.099 0.000 0.746 318 E HN 0.518 nan 8.360 nan 0.000 0.450 319 G N 0.552 109.398 108.800 0.076 0.000 2.403 319 G HA2 -0.210 4.160 3.960 0.684 0.000 0.216 319 G HA3 -0.210 4.160 3.960 0.684 0.000 0.216 319 G C 1.520 176.438 174.900 0.031 0.000 1.154 319 G CA 0.563 45.700 45.100 0.061 0.000 0.784 319 G HN 0.177 nan 8.290 nan 0.000 0.538 320 L N 1.440 122.684 121.223 0.034 0.000 2.012 320 L HA 0.043 4.793 4.340 0.684 0.000 0.210 320 L C 3.074 179.913 176.870 -0.052 0.000 1.073 320 L CA 2.293 57.077 54.840 -0.093 0.000 0.748 320 L CB -0.629 41.344 42.059 -0.144 0.000 0.891 320 L HN 0.233 nan 8.230 nan 0.000 0.431 321 A N -1.021 121.794 122.820 -0.008 0.000 1.902 321 A HA -0.226 4.504 4.320 0.684 0.000 0.217 321 A C 2.157 179.751 177.584 0.017 0.000 1.181 321 A CA 1.751 53.789 52.037 0.002 0.000 0.623 321 A CB -0.645 18.364 19.000 0.014 0.000 0.818 321 A HN 0.604 nan 8.150 nan 0.000 0.443 322 E N -0.283 119.929 120.200 0.021 0.000 2.085 322 E HA -0.146 4.615 4.350 0.684 0.000 0.194 322 E C 2.274 178.905 176.600 0.051 0.000 0.994 322 E CA 1.092 57.510 56.400 0.030 0.000 0.801 322 E CB -0.276 29.430 29.700 0.010 0.000 0.743 322 E HN 0.632 nan 8.360 nan 0.000 0.453 323 A N 1.314 124.149 122.820 0.026 0.000 1.929 323 A HA -0.172 4.559 4.320 0.684 0.000 0.216 323 A C 1.905 179.530 177.584 0.070 0.000 1.176 323 A CA 1.204 53.269 52.037 0.047 0.000 0.628 323 A CB -0.179 18.812 19.000 -0.015 0.000 0.816 323 A HN 0.030 nan 8.150 nan 0.000 0.444 324 K N -0.491 119.922 120.400 0.022 0.000 2.097 324 K HA -0.162 4.568 4.320 0.684 0.000 0.205 324 K C 2.077 178.706 176.600 0.048 0.000 1.050 324 K CA 1.451 57.750 56.287 0.019 0.000 0.938 324 K CB -0.091 32.403 32.500 -0.010 0.000 0.718 324 K HN 0.710 nan 8.250 nan 0.000 0.442 325 E N 0.319 120.560 120.200 0.068 0.000 2.072 325 E HA -0.192 4.568 4.350 0.684 0.000 0.191 325 E C 1.809 178.483 176.600 0.122 0.000 0.985 325 E CA 0.813 57.260 56.400 0.078 0.000 0.801 325 E CB -0.063 29.683 29.700 0.076 0.000 0.750 325 E HN 0.180 nan 8.360 nan 0.000 0.452 326 F N 1.277 121.226 119.950 -0.002 0.000 2.102 326 F HA -0.107 4.831 4.527 0.684 0.000 0.298 326 F C 2.188 178.007 175.800 0.033 0.000 1.105 326 F CA 1.576 59.578 58.000 0.003 0.000 1.239 326 F CB -0.742 38.245 39.000 -0.021 0.000 0.991 326 F HN 0.104 nan 8.300 nan 0.000 0.474 327 A N 0.065 122.922 122.820 0.062 0.000 1.948 327 A HA -0.152 4.579 4.320 0.684 0.000 0.220 327 A C 2.491 180.086 177.584 0.019 0.000 1.177 327 A CA 1.895 53.950 52.037 0.031 0.000 0.636 327 A CB -1.793 17.240 19.000 0.054 0.000 0.815 327 A HN 0.517 nan 8.150 nan 0.000 0.449 328 G N -0.816 107.980 108.800 -0.007 0.000 2.402 328 G HA2 -0.157 4.214 3.960 0.684 0.000 0.216 328 G HA3 -0.157 4.214 3.960 0.684 0.000 0.216 328 G C 1.433 176.293 174.900 -0.065 0.000 1.162 328 G CA 0.925 46.009 45.100 -0.026 0.000 0.777 328 G HN 0.643 nan 8.290 nan 0.000 0.539 329 E N -0.404 119.739 120.200 -0.095 0.000 2.051 329 E HA -0.108 4.652 4.350 0.684 0.000 0.192 329 E C 2.053 178.547 176.600 -0.178 0.000 0.991 329 E CA 0.838 57.153 56.400 -0.141 0.000 0.799 329 E CB -0.262 29.341 29.700 -0.161 0.000 0.748 329 E HN 0.389 nan 8.360 nan 0.000 0.449 330 F N 1.550 121.244 119.950 -0.427 0.000 2.091 330 F HA -0.244 4.693 4.527 0.684 0.000 0.299 330 F C 2.130 177.790 175.800 -0.235 0.000 1.103 330 F CA 1.597 59.366 58.000 -0.385 0.000 1.228 330 F CB -0.490 38.258 39.000 -0.420 0.000 0.984 330 F HN -0.039 nan 8.300 nan 0.000 0.477 331 A N 0.530 123.211 122.820 -0.232 0.000 1.969 331 A HA -0.200 4.531 4.320 0.684 0.000 0.218 331 A C 2.032 179.454 177.584 -0.271 0.000 1.169 331 A CA 1.804 53.667 52.037 -0.291 0.000 0.635 331 A CB -0.790 18.139 19.000 -0.119 0.000 0.810 331 A HN 0.616 nan 8.150 nan 0.000 0.445 332 K N -0.123 120.154 120.400 -0.204 0.000 2.374 332 K HA 0.125 4.855 4.320 0.684 0.000 0.196 332 K C -0.318 176.177 176.600 -0.176 0.000 1.023 332 K CA 0.229 56.418 56.287 -0.163 0.000 1.103 332 K CB -0.085 32.349 32.500 -0.109 0.000 0.848 332 K HN 0.206 nan 8.250 nan 0.000 0.528 333 D N 1.928 122.187 120.400 -0.235 0.000 2.339 333 D HA -0.011 5.039 4.640 0.684 0.000 0.256 333 D C 0.712 176.885 176.300 -0.212 0.000 1.214 333 D CA 0.094 53.965 54.000 -0.214 0.000 0.877 333 D CB 1.496 42.151 40.800 -0.242 0.000 1.111 333 D HN 0.286 nan 8.370 nan 0.000 0.478 334 T N 0.294 114.758 114.554 -0.150 0.000 3.015 334 T HA 0.085 4.845 4.350 0.684 0.000 0.250 334 T C 0.937 175.574 174.700 -0.105 0.000 1.057 334 T CA -0.054 61.971 62.100 -0.126 0.000 1.066 334 T CB -0.036 68.775 68.868 -0.094 0.000 0.959 334 T HN 0.423 nan 8.240 nan 0.000 0.488 335 E N 1.422 121.562 120.200 -0.101 0.000 2.394 335 E HA 0.382 5.143 4.350 0.684 0.000 0.191 335 E C 1.150 177.694 176.600 -0.093 0.000 1.044 335 E CA -0.208 56.145 56.400 -0.077 0.000 0.939 335 E CB -0.184 29.480 29.700 -0.060 0.000 1.089 335 E HN 0.600 nan 8.360 nan 0.000 0.456 336 G N 2.298 111.017 108.800 -0.135 0.000 2.296 336 G HA2 -0.383 3.988 3.960 0.684 0.000 0.282 336 G HA3 -0.383 3.988 3.960 0.684 0.000 0.282 336 G C 0.897 175.601 174.900 -0.326 0.000 1.014 336 G CA 0.927 45.913 45.100 -0.190 0.000 0.812 336 G HN 0.300 nan 8.290 nan 0.000 0.508 337 K N -0.967 119.281 120.400 -0.254 0.000 2.155 337 K HA 0.139 4.870 4.320 0.684 0.000 0.203 337 K C 1.078 177.477 176.600 -0.336 0.000 1.052 337 K CA 0.752 56.899 56.287 -0.234 0.000 0.948 337 K CB 0.182 32.615 32.500 -0.112 0.000 0.728 337 K HN 0.534 nan 8.250 nan 0.000 0.448 338 I N 2.295 122.669 120.570 -0.327 0.000 2.330 338 I HA 0.090 4.671 4.170 0.684 0.000 0.286 338 I C -0.146 175.781 176.117 -0.316 0.000 1.025 338 I CA -0.635 60.517 61.300 -0.247 0.000 1.197 338 I CB 0.844 38.754 38.000 -0.151 0.000 1.358 338 I HN 0.067 nan 8.210 nan 0.000 0.467 339 H N 6.949 125.830 119.070 -0.316 0.000 2.629 339 H HA 0.143 5.110 4.556 0.684 0.000 0.357 339 H C -1.562 173.336 175.328 -0.717 0.000 1.121 339 H CA -1.760 53.827 56.048 -0.769 0.000 1.406 339 H CB 0.929 29.696 29.762 -1.657 0.000 1.456 339 H HN 0.318 nan 8.280 nan 0.000 0.579 340 P HA -0.178 nan 4.420 nan 0.000 0.216 340 P C 1.276 178.425 177.300 -0.251 0.000 1.150 340 P CA 1.670 64.578 63.100 -0.319 0.000 0.843 340 P CB -0.137 31.564 31.700 0.002 0.000 0.787 341 W N -0.226 121.110 121.300 0.060 0.000 2.425 341 W HA 0.089 5.159 4.660 0.684 0.000 0.277 341 W C 2.110 178.655 176.519 0.045 0.000 1.231 341 W CA 0.854 58.222 57.345 0.037 0.000 1.248 341 W CB -1.866 27.617 29.460 0.038 0.000 1.117 341 W HN -0.146 nan 8.180 nan 0.000 0.568 342 A N 1.122 123.904 122.820 -0.065 0.000 1.873 342 A HA -0.160 4.570 4.320 0.684 0.000 0.215 342 A C 2.106 179.791 177.584 0.167 0.000 1.186 342 A CA 2.209 54.305 52.037 0.100 0.000 0.616 342 A CB -0.881 18.220 19.000 0.168 0.000 0.823 342 A HN 0.313 nan 8.150 nan 0.000 0.442 343 M N -0.189 119.439 119.600 0.047 0.000 2.082 343 M HA -0.234 4.657 4.480 0.684 0.000 0.258 343 M C 2.174 178.447 176.300 -0.044 0.000 1.069 343 M CA 2.327 57.596 55.300 -0.052 0.000 1.102 343 M CB -0.726 31.374 32.600 -0.833 0.000 1.336 343 M HN 0.581 nan 8.290 nan 0.000 0.404 344 Q N -1.109 118.656 119.800 -0.059 0.000 2.084 344 Q HA -0.143 4.607 4.340 0.684 0.000 0.202 344 Q C 1.927 177.943 176.000 0.028 0.000 0.978 344 Q CA 1.798 57.602 55.803 0.001 0.000 0.844 344 Q CB -0.213 28.559 28.738 0.056 0.000 0.898 344 Q HN 0.668 nan 8.270 nan 0.000 0.426 345 A N 0.711 123.559 122.820 0.046 0.000 1.898 345 A HA -0.196 4.535 4.320 0.684 0.000 0.216 345 A C 1.982 179.547 177.584 -0.031 0.000 1.181 345 A CA 1.701 53.754 52.037 0.027 0.000 0.620 345 A CB -0.433 18.596 19.000 0.048 0.000 0.819 345 A HN 0.193 nan 8.150 nan 0.000 0.442 346 K N -0.421 119.927 120.400 -0.086 0.000 2.063 346 K HA -0.116 4.614 4.320 0.684 0.000 0.208 346 K C 1.865 178.434 176.600 -0.052 0.000 1.048 346 K CA 1.887 58.089 56.287 -0.142 0.000 0.928 346 K CB -0.389 31.947 32.500 -0.275 0.000 0.713 346 K HN 0.359 nan 8.250 nan 0.000 0.442 347 M N 0.760 120.350 119.600 -0.016 0.000 2.229 347 M HA -0.092 4.798 4.480 0.684 0.000 0.264 347 M C 1.733 178.036 176.300 0.005 0.000 1.063 347 M CA 1.498 56.794 55.300 -0.007 0.000 1.114 347 M CB -0.696 31.900 32.600 -0.007 0.000 1.387 347 M HN 0.074 nan 8.290 nan 0.000 0.420 348 K N 0.086 120.491 120.400 0.009 0.000 2.103 348 K HA -0.145 4.585 4.320 0.684 0.000 0.204 348 K C 1.486 178.099 176.600 0.023 0.000 1.052 348 K CA 1.276 57.577 56.287 0.023 0.000 0.945 348 K CB -0.401 32.117 32.500 0.030 0.000 0.722 348 K HN 0.280 nan 8.250 nan 0.000 0.443 349 D N 1.254 121.655 120.400 0.002 0.000 2.310 349 D HA -0.088 4.963 4.640 0.684 0.000 0.212 349 D C 1.706 178.010 176.300 0.007 0.000 0.965 349 D CA 0.447 54.444 54.000 -0.004 0.000 0.879 349 D CB 0.031 40.808 40.800 -0.038 0.000 0.921 349 D HN 0.357 nan 8.370 nan 0.000 0.510 350 I N -2.421 118.161 120.570 0.020 0.000 3.578 350 I HA 0.124 4.704 4.170 0.684 0.000 0.295 350 I C -0.122 176.043 176.117 0.081 0.000 1.280 350 I CA -0.127 61.201 61.300 0.046 0.000 1.347 350 I CB 0.144 38.176 38.000 0.054 0.000 1.051 350 I HN -0.297 nan 8.210 nan 0.000 0.460 351 V N 3.920 123.882 119.914 0.079 0.000 2.461 351 V HA 0.225 4.756 4.120 0.684 0.000 0.275 351 V C 0.251 176.395 176.094 0.084 0.000 1.047 351 V CA -0.492 61.871 62.300 0.105 0.000 0.955 351 V CB 0.388 32.270 31.823 0.097 0.000 0.988 351 V HN 0.561 nan 8.190 nan 0.000 0.471 352 N N 1.978 120.727 118.700 0.082 0.000 2.714 352 N HA -0.175 4.976 4.740 0.684 0.000 0.252 352 N C 0.369 175.895 175.510 0.027 0.000 1.014 352 N CA 1.202 54.311 53.050 0.098 0.000 0.735 352 N CB -0.669 37.949 38.487 0.219 0.000 0.924 352 N HN 0.864 nan 8.380 nan 0.000 0.540 353 S N 0.224 115.849 115.700 -0.125 0.000 2.510 353 S HA 0.297 5.178 4.470 0.684 0.000 0.279 353 S C -0.905 173.624 174.600 -0.119 0.000 1.284 353 S CA -1.205 56.944 58.200 -0.086 0.000 1.059 353 S CB 1.221 64.382 63.200 -0.064 0.000 0.901 353 S HN -0.018 nan 8.310 nan 0.000 0.491 354 P HA -0.128 nan 4.420 nan 0.000 0.217 354 P C 1.312 178.628 177.300 0.027 0.000 1.151 354 P CA 0.997 64.156 63.100 0.099 0.000 0.849 354 P CB 0.142 31.869 31.700 0.044 0.000 0.787 355 E N -0.511 119.679 120.200 -0.017 0.000 2.077 355 E HA -0.171 4.589 4.350 0.684 0.000 0.193 355 E C 1.690 178.266 176.600 -0.039 0.000 0.989 355 E CA 1.156 57.544 56.400 -0.020 0.000 0.800 355 E CB -1.012 28.683 29.700 -0.007 0.000 0.746 355 E HN 0.270 nan 8.360 nan 0.000 0.452 356 D N -0.690 119.654 120.400 -0.093 0.000 2.144 356 D HA -0.138 4.912 4.640 0.684 0.000 0.200 356 D C 1.570 177.778 176.300 -0.154 0.000 0.978 356 D CA 0.714 54.668 54.000 -0.076 0.000 0.833 356 D CB -0.264 40.486 40.800 -0.085 0.000 0.961 356 D HN 0.276 nan 8.370 nan 0.000 0.470 357 Y N 0.939 121.214 120.300 -0.042 0.000 2.574 357 Y HA 0.009 4.970 4.550 0.684 0.000 0.294 357 Y C 1.785 177.459 175.900 -0.377 0.000 1.142 357 Y CA 0.596 58.574 58.100 -0.204 0.000 1.314 357 Y CB -0.110 38.295 38.460 -0.092 0.000 0.991 357 Y HN -0.052 nan 8.280 nan 0.000 0.555 358 K N -0.323 119.987 120.400 -0.149 0.000 2.374 358 K HA 0.148 4.879 4.320 0.684 0.000 0.196 358 K C 1.348 177.792 176.600 -0.261 0.000 1.023 358 K CA 0.062 56.217 56.287 -0.220 0.000 1.103 358 K CB 0.297 32.732 32.500 -0.109 0.000 0.848 358 K HN 0.261 nan 8.250 nan 0.000 0.528 359 R N 0.315 120.663 120.500 -0.254 0.000 2.334 359 R HA 0.128 4.879 4.340 0.684 0.000 0.212 359 R C 0.136 176.366 176.300 -0.117 0.000 0.897 359 R CA 0.137 56.175 56.100 -0.103 0.000 1.056 359 R CB 0.323 30.658 30.300 0.058 0.000 1.046 359 R HN 0.076 nan 8.270 nan 0.000 0.513 360 F N -2.431 117.195 119.950 -0.539 0.000 2.611 360 F HA 0.614 5.550 4.527 0.683 0.000 0.324 360 F C -0.928 174.629 175.800 -0.405 0.000 1.061 360 F CA -1.695 56.076 58.000 -0.382 0.000 0.954 360 F CB 0.931 39.560 39.000 -0.617 0.000 1.301 360 F HN -0.315 nan 8.300 nan 0.000 0.482 361 Y N -0.123 120.166 120.300 -0.017 0.000 2.536 361 Y HA 0.461 5.421 4.550 0.683 0.000 0.347 361 Y C -0.328 175.510 175.900 -0.102 0.000 1.000 361 Y CA -0.992 57.073 58.100 -0.058 0.000 1.051 361 Y CB 1.744 40.212 38.460 0.013 0.000 1.259 361 Y HN 0.523 nan 8.280 nan 0.000 0.468 362 H N 1.298 120.524 119.070 0.260 0.000 2.463 362 H HA 0.175 5.141 4.556 0.684 0.000 0.332 362 H C -0.869 174.572 175.328 0.189 0.000 1.127 362 H CA -0.670 55.511 56.048 0.221 0.000 1.238 362 H CB 1.839 31.685 29.762 0.140 0.000 1.478 362 H HN 0.484 nan 8.280 nan 0.000 0.499 363 N N 2.838 121.700 118.700 0.270 0.000 2.500 363 N HA 0.084 5.234 4.740 0.684 0.000 0.236 363 N C -1.313 174.297 175.510 0.166 0.000 1.022 363 N CA -0.328 52.830 53.050 0.181 0.000 0.935 363 N CB 0.249 38.814 38.487 0.131 0.000 1.147 363 N HN 0.224 nan 8.380 nan 0.000 0.512 364 V N 4.336 124.349 119.914 0.166 0.000 2.294 364 V HA 0.259 4.789 4.120 0.684 0.000 0.272 364 V C 0.182 176.331 176.094 0.090 0.000 1.027 364 V CA -0.969 61.419 62.300 0.147 0.000 0.823 364 V CB 0.333 32.297 31.823 0.234 0.000 1.030 364 V HN 0.713 nan 8.190 nan 0.000 0.457 365 N N 4.388 123.123 118.700 0.059 0.000 2.701 365 N HA -0.253 4.897 4.740 0.684 0.000 0.250 365 N C 1.251 176.783 175.510 0.036 0.000 1.046 365 N CA 1.457 54.527 53.050 0.033 0.000 0.733 365 N CB -1.017 37.477 38.487 0.012 0.000 0.973 365 N HN 1.419 nan 8.380 nan 0.000 0.541 366 G N -1.242 107.587 108.800 0.048 0.000 2.213 366 G HA2 -0.333 4.037 3.960 0.684 0.000 0.236 366 G HA3 -0.333 4.037 3.960 0.684 0.000 0.236 366 G C -0.034 174.896 174.900 0.049 0.000 0.991 366 G CA 0.502 45.626 45.100 0.040 0.000 0.629 366 G HN 0.578 nan 8.290 nan 0.000 0.517 367 K N 1.169 121.612 120.400 0.071 0.000 2.211 367 K HA 0.505 5.235 4.320 0.684 0.000 0.275 367 K C -0.007 176.666 176.600 0.121 0.000 1.024 367 K CA -0.612 55.727 56.287 0.086 0.000 0.887 367 K CB 0.427 32.983 32.500 0.093 0.000 1.084 367 K HN 0.144 nan 8.250 nan 0.000 0.463 368 K N 4.269 124.733 120.400 0.107 0.000 2.297 368 K HA 0.267 4.997 4.320 0.684 0.000 0.286 368 K C -0.479 176.258 176.600 0.228 0.000 1.053 368 K CA -0.396 55.981 56.287 0.151 0.000 0.940 368 K CB 0.685 33.210 32.500 0.042 0.000 1.019 368 K HN 0.352 nan 8.250 nan 0.000 0.475 369 I N 3.054 123.796 120.570 0.286 0.000 2.466 369 I HA 0.265 4.846 4.170 0.684 0.000 0.289 369 I C 0.225 176.417 176.117 0.124 0.000 1.026 369 I CA -0.814 60.603 61.300 0.194 0.000 1.078 369 I CB 1.518 39.570 38.000 0.087 0.000 1.249 369 I HN 0.568 nan 8.210 nan 0.000 0.429 370 R N 4.107 124.571 120.500 -0.061 0.000 2.570 370 R HA -0.022 4.728 4.340 0.684 0.000 0.277 370 R C 1.658 177.716 176.300 -0.402 0.000 1.039 370 R CA 0.113 55.862 56.100 -0.585 0.000 1.065 370 R CB 0.382 30.382 30.300 -0.499 0.000 0.964 370 R HN 0.619 nan 8.270 nan 0.000 0.428 371 H N 4.212 122.899 119.070 -0.638 0.000 2.352 371 H HA -0.200 4.766 4.556 0.683 0.000 0.299 371 H C 0.986 176.118 175.328 -0.326 0.000 1.097 371 H CA 2.400 58.162 56.048 -0.477 0.000 1.311 371 H CB 0.273 29.365 29.762 -1.117 0.000 1.377 371 H HN 0.820 nan 8.280 nan 0.000 0.504 372 D N 0.704 120.897 120.400 -0.345 0.000 2.158 372 D HA -0.179 4.872 4.640 0.684 0.000 0.197 372 D C 1.811 177.924 176.300 -0.311 0.000 0.995 372 D CA 1.016 54.846 54.000 -0.283 0.000 0.846 372 D CB -0.387 40.308 40.800 -0.175 0.000 0.941 372 D HN 0.215 nan 8.370 nan 0.000 0.456 373 K N 0.054 120.269 120.400 -0.308 0.000 2.280 373 K HA -0.024 4.706 4.320 0.684 0.000 0.202 373 K C 1.624 177.952 176.600 -0.454 0.000 1.047 373 K CA 0.986 57.088 56.287 -0.308 0.000 0.942 373 K CB -0.085 32.272 32.500 -0.238 0.000 0.739 373 K HN 0.430 nan 8.250 nan 0.000 0.457 374 V N -3.027 116.564 119.914 -0.539 0.000 3.111 374 V HA 0.258 4.788 4.120 0.684 0.000 0.343 374 V C 1.343 177.070 176.094 -0.612 0.000 1.417 374 V CA -0.424 61.479 62.300 -0.661 0.000 1.142 374 V CB 0.034 31.320 31.823 -0.896 0.000 1.114 374 V HN 0.137 nan 8.190 nan 0.000 0.520 375 H N 2.731 121.381 119.070 -0.699 0.000 2.321 375 H HA -0.160 4.807 4.556 0.686 0.000 0.295 375 H C 1.856 176.977 175.328 -0.346 0.000 1.102 375 H CA 2.756 58.359 56.048 -0.741 0.000 1.266 375 H CB 0.062 29.472 29.762 -0.587 0.000 1.363 375 H HN 0.466 nan 8.280 nan 0.000 0.492 376 N N 0.116 118.610 118.700 -0.343 0.000 2.609 376 N HA -0.050 5.101 4.740 0.684 0.000 0.190 376 N C 1.180 176.599 175.510 -0.151 0.000 1.157 376 N CA 0.668 53.601 53.050 -0.196 0.000 0.918 376 N CB 0.013 38.521 38.487 0.034 0.000 0.978 376 N HN 0.489 nan 8.380 nan 0.000 0.448 377 L N -1.396 119.670 121.223 -0.261 0.000 2.567 377 L HA 0.149 4.900 4.340 0.684 0.000 0.225 377 L C 1.638 178.451 176.870 -0.095 0.000 1.119 377 L CA -0.071 54.674 54.840 -0.158 0.000 0.871 377 L CB -0.205 41.660 42.059 -0.324 0.000 1.036 377 L HN -0.007 nan 8.230 nan 0.000 0.459 378 F N 1.473 121.300 119.950 -0.205 0.000 2.084 378 F HA -0.061 4.879 4.527 0.689 0.000 0.296 378 F C 2.307 178.074 175.800 -0.055 0.000 1.111 378 F CA 1.776 59.703 58.000 -0.121 0.000 1.224 378 F CB -0.219 38.765 39.000 -0.028 0.000 0.991 378 F HN 0.004 nan 8.300 nan 0.000 0.471 379 G N -0.917 108.043 108.800 0.267 0.000 2.408 379 G HA2 -0.339 4.032 3.960 0.684 0.000 0.217 379 G HA3 -0.339 4.032 3.960 0.684 0.000 0.217 379 G C 1.541 176.569 174.900 0.213 0.000 1.150 379 G CA 0.912 46.148 45.100 0.226 0.000 0.776 379 G HN 0.503 nan 8.290 nan 0.000 0.542 380 Y N 2.376 122.739 120.300 0.105 0.000 2.070 380 Y HA -0.148 4.808 4.550 0.676 0.000 0.280 380 Y C 2.405 178.302 175.900 -0.005 0.000 1.148 380 Y CA 1.782 59.966 58.100 0.140 0.000 1.125 380 Y CB -0.843 37.751 38.460 0.225 0.000 0.975 380 Y HN 0.177 nan 8.280 nan 0.000 0.492 381 N N 0.260 118.814 118.700 -0.243 0.000 2.309 381 N HA -0.190 4.960 4.740 0.684 0.000 0.182 381 N C 2.090 177.413 175.510 -0.312 0.000 1.018 381 N CA 1.393 54.188 53.050 -0.425 0.000 0.876 381 N CB -0.329 37.852 38.487 -0.510 0.000 0.972 381 N HN 0.523 nan 8.380 nan 0.000 0.434 382 M N 0.690 120.132 119.600 -0.262 0.000 2.132 382 M HA -0.108 4.783 4.480 0.684 0.000 0.263 382 M C 1.597 177.872 176.300 -0.042 0.000 1.065 382 M CA 1.295 56.486 55.300 -0.182 0.000 1.122 382 M CB -0.067 32.451 32.600 -0.138 0.000 1.365 382 M HN -0.051 nan 8.290 nan 0.000 0.411 383 T N 0.058 114.620 114.554 0.012 0.000 2.857 383 T HA -0.119 4.641 4.350 0.684 0.000 0.266 383 T C 1.753 176.378 174.700 -0.125 0.000 1.048 383 T CA 1.327 63.447 62.100 0.033 0.000 1.139 383 T CB -0.376 68.601 68.868 0.182 0.000 0.874 383 T HN 0.452 nan 8.240 nan 0.000 0.455 384 R N 1.056 121.407 120.500 -0.249 0.000 2.103 384 R HA -0.143 4.607 4.340 0.684 0.000 0.242 384 R C 2.519 178.507 176.300 -0.520 0.000 1.142 384 R CA 1.622 57.291 56.100 -0.719 0.000 0.960 384 R CB -0.435 29.441 30.300 -0.707 0.000 0.858 384 R HN 0.397 nan 8.270 nan 0.000 0.439 385 A N 0.385 123.011 122.820 -0.324 0.000 1.898 385 A HA -0.058 4.673 4.320 0.684 0.000 0.216 385 A C 2.323 179.687 177.584 -0.366 0.000 1.181 385 A CA 1.530 53.427 52.037 -0.234 0.000 0.620 385 A CB -0.660 18.319 19.000 -0.034 0.000 0.819 385 A HN 0.537 nan 8.150 nan 0.000 0.442 386 A N -0.394 122.121 122.820 -0.508 0.000 1.877 386 A HA 0.139 4.869 4.320 0.684 0.000 0.216 386 A C 2.422 179.126 177.584 -1.467 0.000 1.186 386 A CA 1.934 53.253 52.037 -1.196 0.000 0.620 386 A CB -1.412 16.860 19.000 -1.214 0.000 0.822 386 A HN 0.696 nan 8.150 nan 0.000 0.443 387 G N -0.476 107.888 108.800 -0.727 0.000 2.421 387 G HA2 -0.216 4.154 3.960 0.684 0.000 0.216 387 G HA3 -0.216 4.154 3.960 0.684 0.000 0.216 387 G C 1.427 176.256 174.900 -0.118 0.000 1.171 387 G CA 1.019 45.974 45.100 -0.242 0.000 0.775 387 G HN 0.644 nan 8.290 nan 0.000 0.543 388 E N 0.519 120.616 120.200 -0.172 0.000 2.077 388 E HA -0.056 4.704 4.350 0.684 0.000 0.193 388 E C 2.904 179.436 176.600 -0.113 0.000 0.989 388 E CA 0.807 57.156 56.400 -0.085 0.000 0.800 388 E CB -0.187 29.438 29.700 -0.125 0.000 0.746 388 E HN 0.415 nan 8.360 nan 0.000 0.452 389 A N 0.879 123.540 122.820 -0.264 0.000 1.933 389 A HA -0.163 4.568 4.320 0.684 0.000 0.218 389 A C 1.818 179.361 177.584 -0.067 0.000 1.175 389 A CA 1.081 52.994 52.037 -0.208 0.000 0.628 389 A CB -0.640 18.180 19.000 -0.301 0.000 0.814 389 A HN 0.148 nan 8.150 nan 0.000 0.444 390 F N 0.708 120.590 119.950 -0.114 0.000 2.126 390 F HA -0.130 4.677 4.527 0.467 0.000 0.299 390 F C 2.447 178.316 175.800 0.115 0.000 1.096 390 F CA 1.043 59.016 58.000 -0.044 0.000 1.255 390 F CB -1.001 38.016 39.000 0.028 0.000 0.997 390 F HN 0.266 nan 8.300 nan 0.000 0.479 391 E N 0.256 120.624 120.200 0.280 0.000 2.110 391 E HA -0.182 4.579 4.350 0.684 0.000 0.193 391 E C 2.373 179.060 176.600 0.146 0.000 0.988 391 E CA 0.875 57.400 56.400 0.207 0.000 0.804 391 E CB -0.300 29.499 29.700 0.164 0.000 0.745 391 E HN 0.462 nan 8.360 nan 0.000 0.458 392 R N 0.120 120.683 120.500 0.105 0.000 2.075 392 R HA -0.027 4.723 4.340 0.684 0.000 0.232 392 R C 2.517 178.874 176.300 0.095 0.000 1.126 392 R CA 0.914 57.059 56.100 0.075 0.000 0.963 392 R CB -0.223 30.097 30.300 0.035 0.000 0.858 392 R HN 0.167 nan 8.270 nan 0.000 0.435 393 I N -0.171 120.475 120.570 0.127 0.000 2.233 393 I HA -0.137 4.443 4.170 0.684 0.000 0.243 393 I C 0.481 176.703 176.117 0.176 0.000 1.093 393 I CA 1.030 62.414 61.300 0.140 0.000 1.380 393 I CB 0.145 38.233 38.000 0.146 0.000 1.067 393 I HN 0.022 nan 8.210 nan 0.000 0.413 394 D N -0.394 120.152 120.400 0.243 0.000 2.411 394 D HA 0.131 5.182 4.640 0.684 0.000 0.239 394 D C -1.988 174.447 176.300 0.224 0.000 1.307 394 D CA -1.504 52.633 54.000 0.228 0.000 0.930 394 D CB 1.064 42.034 40.800 0.284 0.000 1.395 394 D HN -0.096 nan 8.370 nan 0.000 0.536 395 P HA -0.091 nan 4.420 nan 0.000 0.222 395 P C 0.698 178.065 177.300 0.111 0.000 1.147 395 P CA 0.797 63.981 63.100 0.140 0.000 0.790 395 P CB 0.659 32.415 31.700 0.094 0.000 0.780 396 E N -0.235 120.022 120.200 0.094 0.000 2.479 396 E HA 0.044 4.804 4.350 0.684 0.000 0.193 396 E C 0.774 177.429 176.600 0.092 0.000 1.049 396 E CA 0.208 56.651 56.400 0.073 0.000 0.870 396 E CB 0.115 29.848 29.700 0.055 0.000 0.944 396 E HN 0.366 nan 8.360 nan 0.000 0.492 397 K N 1.182 121.611 120.400 0.048 0.000 2.206 397 K HA 0.293 5.023 4.320 0.684 0.000 0.264 397 K C -0.376 176.096 176.600 -0.213 0.000 0.967 397 K CA -0.540 55.653 56.287 -0.156 0.000 0.844 397 K CB 1.051 33.369 32.500 -0.302 0.000 1.099 397 K HN -0.214 nan 8.250 nan 0.000 0.441 398 R N 3.296 123.637 120.500 -0.266 0.000 2.298 398 R HA 0.218 4.968 4.340 0.684 0.000 0.310 398 R C -0.789 175.272 176.300 -0.398 0.000 1.068 398 R CA -0.174 55.814 56.100 -0.186 0.000 0.957 398 R CB 0.436 30.656 30.300 -0.133 0.000 1.003 398 R HN 0.368 nan 8.270 nan 0.000 0.454 399 F N 2.196 122.117 119.950 -0.048 0.000 2.458 399 F HA 0.254 4.989 4.527 0.347 0.000 0.330 399 F C 0.199 176.017 175.800 0.030 0.000 1.082 399 F CA -1.190 56.736 58.000 -0.123 0.000 0.995 399 F CB 1.059 39.724 39.000 -0.558 0.000 1.170 399 F HN 0.240 nan 8.300 nan 0.000 0.478 400 L N 4.235 125.565 121.223 0.179 0.000 2.410 400 L HA 0.433 5.183 4.340 0.684 0.000 0.273 400 L C -0.612 176.444 176.870 0.310 0.000 1.144 400 L CA 0.084 55.024 54.840 0.166 0.000 0.863 400 L CB 0.232 42.326 42.059 0.057 0.000 1.140 400 L HN 0.685 nan 8.230 nan 0.000 0.463 401 M N 7.310 127.082 119.600 0.286 0.000 2.284 401 M HA 0.610 5.500 4.480 0.684 0.000 0.281 401 M C -1.914 174.491 176.300 0.175 0.000 1.083 401 M CA -0.486 54.950 55.300 0.226 0.000 0.965 401 M CB 1.516 34.293 32.600 0.294 0.000 1.717 401 M HN 0.457 nan 8.290 nan 0.000 0.479 402 F N 1.110 121.215 119.950 0.258 0.000 2.668 402 F HA 0.930 5.864 4.527 0.677 0.000 0.309 402 F C -0.933 175.142 175.800 0.459 0.000 1.117 402 F CA -0.760 57.432 58.000 0.321 0.000 0.951 402 F CB 1.140 40.389 39.000 0.414 0.000 1.323 402 F HN 0.588 nan 8.300 nan 0.000 0.451 403 S N 0.392 116.466 115.700 0.623 0.000 2.740 403 S HA 0.588 5.468 4.470 0.684 0.000 0.300 403 S C 0.246 175.077 174.600 0.384 0.000 1.147 403 S CA -0.666 57.839 58.200 0.509 0.000 0.871 403 S CB 2.181 65.577 63.200 0.326 0.000 1.173 403 S HN 0.931 nan 8.310 nan 0.000 0.510 404 R N 0.425 120.967 120.500 0.071 0.000 2.056 404 R HA 0.301 5.052 4.340 0.684 0.000 0.215 404 R C 0.660 176.808 176.300 -0.253 0.000 1.205 404 R CA 0.624 56.422 56.100 -0.503 0.000 1.020 404 R CB -0.473 29.442 30.300 -0.642 0.000 0.911 404 R HN 0.557 nan 8.270 nan 0.000 0.451 405 S N -0.001 115.677 115.700 -0.037 0.000 2.610 405 S HA 0.424 5.304 4.470 0.684 0.000 0.273 405 S C -0.667 174.008 174.600 0.126 0.000 1.274 405 S CA -0.140 58.101 58.200 0.069 0.000 1.023 405 S CB 1.193 64.458 63.200 0.108 0.000 0.962 405 S HN 0.448 nan 8.310 nan 0.000 0.523 406 S N 2.708 118.492 115.700 0.140 0.000 2.611 406 S HA 0.638 5.519 4.470 0.684 0.000 0.268 406 S C -1.599 173.222 174.600 0.369 0.000 1.156 406 S CA -0.833 57.534 58.200 0.278 0.000 0.817 406 S CB 0.974 64.305 63.200 0.218 0.000 1.122 406 S HN 0.983 nan 8.310 nan 0.000 0.466 407 Y N 0.183 120.694 120.300 0.352 0.000 2.571 407 Y HA 0.640 5.598 4.550 0.681 0.000 0.341 407 Y C -1.019 175.083 175.900 0.337 0.000 1.076 407 Y CA -1.203 57.118 58.100 0.369 0.000 1.029 407 Y CB 1.185 39.831 38.460 0.310 0.000 1.308 407 Y HN 0.916 nan 8.280 nan 0.000 0.461 408 I N 4.557 125.098 120.570 -0.048 0.000 2.683 408 I HA 0.215 4.795 4.170 0.684 0.000 0.286 408 I C 1.016 177.089 176.117 -0.073 0.000 1.175 408 I CA 2.000 63.275 61.300 -0.041 0.000 1.429 408 I CB 0.323 38.175 38.000 -0.247 0.000 1.371 408 I HN 0.984 nan 8.210 nan 0.000 0.569 409 G N 4.769 113.592 108.800 0.039 0.000 2.612 409 G HA2 -0.272 4.099 3.960 0.684 0.000 0.200 409 G HA3 -0.272 4.099 3.960 0.684 0.000 0.200 409 G C 0.859 175.583 174.900 -0.293 0.000 1.053 409 G CA 0.261 45.262 45.100 -0.166 0.000 0.707 409 G HN 0.532 nan 8.290 nan 0.000 0.497 410 M N 1.965 121.364 119.600 -0.335 0.000 2.358 410 M HA -0.021 4.869 4.480 0.684 0.000 0.264 410 M C 2.373 178.743 176.300 0.117 0.000 1.064 410 M CA 2.140 57.553 55.300 0.188 0.000 1.093 410 M CB -0.470 32.382 32.600 0.420 0.000 1.401 410 M HN 0.647 nan 8.290 nan 0.000 0.440 411 H N -0.861 118.002 119.070 -0.346 0.000 2.521 411 H HA -0.081 4.891 4.556 0.694 0.000 0.286 411 H C 1.427 176.610 175.328 -0.242 0.000 1.034 411 H CA 0.922 56.582 56.048 -0.648 0.000 1.278 411 H CB -0.663 28.278 29.762 -1.367 0.000 1.386 411 H HN 0.469 nan 8.280 nan 0.000 0.567 412 R N -0.201 119.730 120.500 -0.948 0.000 2.189 412 R HA -0.036 4.715 4.340 0.684 0.000 0.218 412 R C 0.944 176.958 176.300 -0.477 0.000 1.074 412 R CA 1.155 56.789 56.100 -0.777 0.000 0.991 412 R CB 0.051 29.689 30.300 -1.103 0.000 0.883 412 R HN 0.404 nan 8.270 nan 0.000 0.457 413 Y N -1.171 119.149 120.300 0.033 0.000 2.444 413 Y HA 0.372 5.313 4.550 0.650 0.000 0.252 413 Y C 1.090 176.990 175.900 -0.000 0.000 1.091 413 Y CA 0.016 58.176 58.100 0.100 0.000 1.276 413 Y CB 1.240 39.737 38.460 0.061 0.000 1.170 413 Y HN 0.007 nan 8.280 nan 0.000 0.517 414 G N -0.908 107.900 108.800 0.013 0.000 2.523 414 G HA2 0.455 4.825 3.960 0.684 0.000 0.291 414 G HA3 0.455 4.825 3.960 0.684 0.000 0.291 414 G C -0.554 174.344 174.900 -0.003 0.000 1.450 414 G CA -0.289 44.548 45.100 -0.438 0.000 0.790 414 G HN 0.220 nan 8.290 nan 0.000 0.496 415 G N -1.204 107.645 108.800 0.082 0.000 2.535 415 G HA2 0.701 5.071 3.960 0.684 0.000 0.282 415 G HA3 0.701 5.071 3.960 0.684 0.000 0.282 415 G C 0.064 175.288 174.900 0.539 0.000 1.350 415 G CA -0.018 45.399 45.100 0.528 0.000 1.039 415 G HN 1.492 nan 8.290 nan 0.000 0.509 416 I N -3.469 117.360 120.570 0.432 0.000 2.969 416 I HA 0.791 5.371 4.170 0.684 0.000 0.307 416 I C -0.949 175.337 176.117 0.281 0.000 1.149 416 I CA -1.532 59.982 61.300 0.357 0.000 1.008 416 I CB 2.381 40.423 38.000 0.071 0.000 1.232 416 I HN 0.757 nan 8.210 nan 0.000 0.435 417 W N 4.445 125.800 121.300 0.091 0.000 2.576 417 W HA 0.680 5.747 4.660 0.678 0.000 0.360 417 W C -0.274 176.223 176.519 -0.036 0.000 1.109 417 W CA -1.367 55.933 57.345 -0.075 0.000 1.237 417 W CB 1.284 30.673 29.460 -0.118 0.000 1.369 417 W HN 0.470 nan 8.180 nan 0.000 0.609 418 M N 3.922 123.449 119.600 -0.122 0.000 2.639 418 M HA 0.225 5.116 4.480 0.684 0.000 0.220 418 M C 1.063 177.192 176.300 -0.285 0.000 1.155 418 M CA 1.268 56.463 55.300 -0.175 0.000 1.003 418 M CB -0.926 31.674 32.600 -0.000 0.000 1.725 418 M HN 0.942 nan 8.290 nan 0.000 0.489 419 G N 0.621 108.853 108.800 -0.946 0.000 2.542 419 G HA2 -0.205 4.166 3.960 0.684 0.000 0.235 419 G HA3 -0.205 4.166 3.960 0.684 0.000 0.235 419 G C -0.953 173.879 174.900 -0.113 0.000 1.286 419 G CA -0.644 43.888 45.100 -0.947 0.000 0.904 419 G HN 0.404 nan 8.290 nan 0.000 0.577 420 D N 2.513 122.960 120.400 0.079 0.000 2.494 420 D HA 0.349 5.400 4.640 0.684 0.000 0.217 420 D C 1.083 177.371 176.300 -0.019 0.000 1.153 420 D CA -0.045 53.953 54.000 -0.003 0.000 0.954 420 D CB -0.013 40.840 40.800 0.088 0.000 1.034 420 D HN 0.628 nan 8.370 nan 0.000 0.518 421 N N 0.703 119.458 118.700 0.090 0.000 2.443 421 N HA 0.259 5.409 4.740 0.684 0.000 0.294 421 N C 0.002 175.541 175.510 0.047 0.000 1.289 421 N CA -0.294 52.773 53.050 0.029 0.000 0.966 421 N CB 1.101 39.675 38.487 0.144 0.000 1.122 421 N HN -0.112 nan 8.380 nan 0.000 0.569 422 K N -1.202 119.231 120.400 0.056 0.000 2.443 422 K HA 0.314 5.044 4.320 0.684 0.000 0.251 422 K C -0.839 175.584 176.600 -0.294 0.000 0.972 422 K CA -0.734 55.260 56.287 -0.488 0.000 0.833 422 K CB 1.729 33.151 32.500 -1.797 0.000 1.317 422 K HN 0.546 nan 8.250 nan 0.000 0.441 423 S N 1.723 117.287 115.700 -0.228 0.000 4.085 423 S HA 0.115 4.996 4.470 0.684 0.000 0.189 423 S C -0.809 173.954 174.600 0.271 0.000 1.392 423 S CA -0.330 57.895 58.200 0.041 0.000 0.972 423 S CB -0.427 62.809 63.200 0.059 0.000 1.482 423 S HN 0.215 nan 8.310 nan 0.000 0.446 424 W N -0.373 120.975 121.300 0.082 0.000 2.666 424 W HA 0.373 5.445 4.660 0.686 0.000 0.334 424 W C 0.288 176.852 176.519 0.075 0.000 1.051 424 W CA -2.533 54.841 57.345 0.048 0.000 1.224 424 W CB -0.003 29.369 29.460 -0.146 0.000 1.405 424 W HN 0.457 nan 8.180 nan 0.000 0.513 425 W N 1.014 122.500 121.300 0.310 0.000 2.342 425 W HA -0.240 4.831 4.660 0.686 0.000 0.297 425 W C 2.512 179.155 176.519 0.206 0.000 1.213 425 W CA 2.690 60.148 57.345 0.189 0.000 1.251 425 W CB -0.940 28.602 29.460 0.137 0.000 1.136 425 W HN 0.347 nan 8.180 nan 0.000 0.526 426 S N -1.477 114.491 115.700 0.446 0.000 2.474 426 S HA -0.201 4.679 4.470 0.684 0.000 0.235 426 S C 1.346 176.216 174.600 0.449 0.000 0.997 426 S CA 1.362 59.794 58.200 0.387 0.000 0.949 426 S CB -0.647 62.755 63.200 0.337 0.000 0.766 426 S HN 0.294 nan 8.310 nan 0.000 0.517 427 H N 0.858 120.117 119.070 0.314 0.000 2.548 427 H HA 0.385 5.352 4.556 0.685 0.000 0.268 427 H C 1.704 177.092 175.328 0.100 0.000 0.975 427 H CA -0.025 56.196 56.048 0.288 0.000 1.195 427 H CB -0.340 29.659 29.762 0.395 0.000 1.397 427 H HN 0.441 nan 8.280 nan 0.000 0.572 428 I N -0.452 120.043 120.570 -0.125 0.000 2.202 428 I HA -0.237 4.343 4.170 0.684 0.000 0.242 428 I C 2.186 178.223 176.117 -0.135 0.000 1.091 428 I CA 0.792 61.834 61.300 -0.431 0.000 1.368 428 I CB -0.111 37.606 38.000 -0.472 0.000 1.058 428 I HN 0.162 nan 8.210 nan 0.000 0.410 429 L N 0.388 121.545 121.223 -0.110 0.000 2.083 429 L HA -0.191 4.560 4.340 0.684 0.000 0.209 429 L C 2.214 179.022 176.870 -0.104 0.000 1.083 429 L CA 1.635 56.321 54.840 -0.257 0.000 0.752 429 L CB -0.573 41.251 42.059 -0.391 0.000 0.899 429 L HN 0.150 nan 8.230 nan 0.000 0.433 430 L N -0.211 121.026 121.223 0.024 0.000 2.046 430 L HA -0.241 4.509 4.340 0.684 0.000 0.208 430 L C 2.258 179.130 176.870 0.003 0.000 1.077 430 L CA 2.100 56.958 54.840 0.030 0.000 0.747 430 L CB -0.992 41.099 42.059 0.054 0.000 0.896 430 L HN 0.577 nan 8.230 nan 0.000 0.432 431 N N -1.071 117.654 118.700 0.042 0.000 2.069 431 N HA -0.250 4.901 4.740 0.684 0.000 0.191 431 N C 2.006 177.499 175.510 -0.029 0.000 1.031 431 N CA 1.389 54.473 53.050 0.057 0.000 0.852 431 N CB -0.122 38.476 38.487 0.185 0.000 1.018 431 N HN 0.323 nan 8.380 nan 0.000 0.423 432 L N 1.830 123.006 121.223 -0.078 0.000 1.970 432 L HA -0.144 4.607 4.340 0.684 0.000 0.212 432 L C 2.142 178.908 176.870 -0.173 0.000 1.071 432 L CA 1.781 56.525 54.840 -0.160 0.000 0.751 432 L CB -0.518 41.438 42.059 -0.173 0.000 0.889 432 L HN 0.094 nan 8.230 nan 0.000 0.432 433 K N -1.184 119.139 120.400 -0.128 0.000 2.147 433 K HA -0.167 4.563 4.320 0.684 0.000 0.205 433 K C 2.036 178.586 176.600 -0.083 0.000 1.049 433 K CA 1.779 58.004 56.287 -0.103 0.000 0.936 433 K CB -0.269 32.187 32.500 -0.074 0.000 0.722 433 K HN 0.394 nan 8.250 nan 0.000 0.446 434 M N 0.721 120.283 119.600 -0.063 0.000 2.296 434 M HA -0.115 4.775 4.480 0.684 0.000 0.265 434 M C 1.982 178.265 176.300 -0.029 0.000 1.064 434 M CA 1.191 56.469 55.300 -0.036 0.000 1.109 434 M CB -0.309 32.279 32.600 -0.019 0.000 1.396 434 M HN 0.107 nan 8.290 nan 0.000 0.430 435 L N 0.432 121.613 121.223 -0.069 0.000 1.956 435 L HA -0.199 4.551 4.340 0.684 0.000 0.216 435 L C -0.328 176.562 176.870 0.033 0.000 1.073 435 L CA 1.747 56.564 54.840 -0.039 0.000 0.762 435 L CB -2.450 39.440 42.059 -0.281 0.000 0.889 435 L HN 0.175 nan 8.230 nan 0.000 0.433 436 P HA -0.124 nan 4.420 nan 0.000 0.216 436 P C 1.598 178.882 177.300 -0.027 0.000 1.150 436 P CA 1.595 64.673 63.100 -0.036 0.000 0.837 436 P CB 0.011 31.609 31.700 -0.170 0.000 0.786 437 S N 0.198 115.883 115.700 -0.026 0.000 2.368 437 S HA -0.083 4.797 4.470 0.684 0.000 0.225 437 S C 2.095 176.735 174.600 0.066 0.000 1.030 437 S CA 0.999 59.202 58.200 0.004 0.000 0.999 437 S CB -1.149 62.041 63.200 -0.016 0.000 0.844 437 S HN 0.120 nan 8.310 nan 0.000 0.459 438 L N 1.887 123.158 121.223 0.081 0.000 2.046 438 L HA -0.142 4.608 4.340 0.684 0.000 0.208 438 L C 2.380 179.360 176.870 0.182 0.000 1.077 438 L CA 1.047 55.968 54.840 0.135 0.000 0.747 438 L CB -0.620 41.516 42.059 0.128 0.000 0.896 438 L HN 0.378 nan 8.230 nan 0.000 0.432 439 N N -0.100 118.696 118.700 0.159 0.000 2.104 439 N HA -0.203 4.947 4.740 0.684 0.000 0.190 439 N C 1.894 177.479 175.510 0.125 0.000 1.024 439 N CA 1.515 54.650 53.050 0.142 0.000 0.853 439 N CB -0.153 38.434 38.487 0.167 0.000 1.008 439 N HN 0.381 nan 8.380 nan 0.000 0.424 440 M N -0.048 119.645 119.600 0.156 0.000 2.267 440 M HA -0.138 4.752 4.480 0.684 0.000 0.263 440 M C 1.679 178.157 176.300 0.296 0.000 1.063 440 M CA 1.046 56.504 55.300 0.263 0.000 1.090 440 M CB -0.107 32.651 32.600 0.263 0.000 1.392 440 M HN 0.201 nan 8.290 nan 0.000 0.422 441 C N -0.166 119.245 119.300 0.184 0.000 2.855 441 C HA 0.424 5.294 4.460 0.684 0.000 0.279 441 C C 1.741 176.545 174.990 -0.310 0.000 1.270 441 C CA 0.255 59.332 59.018 0.098 0.000 1.702 441 C CB -0.739 27.088 27.740 0.145 0.000 1.949 441 C HN 0.860 nan 8.230 nan 0.000 0.618 442 G N 0.499 109.119 108.800 -0.301 0.000 2.213 442 G HA2 -0.224 4.146 3.960 0.684 0.000 0.226 442 G HA3 -0.224 4.146 3.960 0.684 0.000 0.226 442 G C -0.067 174.618 174.900 -0.357 0.000 0.992 442 G CA -0.419 44.353 45.100 -0.547 0.000 0.632 442 G HN 0.417 nan 8.290 nan 0.000 0.511 443 F N 1.813 121.743 119.950 -0.033 0.000 2.423 443 F HA 0.643 5.579 4.527 0.682 0.000 0.356 443 F C 1.748 177.609 175.800 0.102 0.000 1.170 443 F CA -0.181 57.863 58.000 0.073 0.000 1.163 443 F CB 0.778 39.788 39.000 0.018 0.000 1.318 443 F HN 0.005 nan 8.300 nan 0.000 0.569 444 M N 1.213 120.968 119.600 0.258 0.000 2.552 444 M HA 0.012 4.902 4.480 0.684 0.000 0.264 444 M C 0.208 176.716 176.300 0.346 0.000 1.159 444 M CA 0.456 55.875 55.300 0.199 0.000 1.176 444 M CB 0.199 32.754 32.600 -0.076 0.000 1.327 444 M HN 0.335 nan 8.290 nan 0.000 0.481 445 Y N 2.239 122.770 120.300 0.385 0.000 2.616 445 Y HA 0.242 5.217 4.550 0.709 0.000 0.350 445 Y C -0.086 175.901 175.900 0.145 0.000 1.119 445 Y CA 0.475 58.719 58.100 0.240 0.000 1.467 445 Y CB 0.174 38.810 38.460 0.294 0.000 1.287 445 Y HN -0.098 nan 8.280 nan 0.000 0.504 446 T N 2.650 117.028 114.554 -0.293 0.000 2.792 446 T HA 0.824 5.584 4.350 0.684 0.000 0.303 446 T C -0.751 173.801 174.700 -0.247 0.000 1.310 446 T CA -0.054 61.934 62.100 -0.188 0.000 1.007 446 T CB 1.417 70.309 68.868 0.040 0.000 1.335 446 T HN 0.848 nan 8.240 nan 0.000 0.504 447 G N 0.194 108.906 108.800 -0.147 0.000 2.356 447 G HA2 0.696 5.066 3.960 0.684 0.000 0.294 447 G HA3 0.696 5.066 3.960 0.684 0.000 0.294 447 G C -1.530 173.375 174.900 0.008 0.000 1.423 447 G CA 0.060 45.108 45.100 -0.087 0.000 0.806 447 G HN 1.039 nan 8.290 nan 0.000 0.527 448 A N -0.547 122.309 122.820 0.060 0.000 2.387 448 A HA 0.767 5.497 4.320 0.684 0.000 0.303 448 A C -0.990 176.635 177.584 0.069 0.000 1.145 448 A CA -0.593 51.520 52.037 0.126 0.000 0.801 448 A CB 1.321 20.427 19.000 0.177 0.000 1.342 448 A HN 0.462 nan 8.150 nan 0.000 0.440 449 D N 1.778 122.233 120.400 0.091 0.000 2.348 449 D HA 0.280 5.331 4.640 0.684 0.000 0.259 449 D C -0.121 176.025 176.300 -0.256 0.000 1.296 449 D CA 0.662 54.658 54.000 -0.006 0.000 0.931 449 D CB 0.062 40.954 40.800 0.155 0.000 1.067 449 D HN 0.361 nan 8.370 nan 0.000 0.503 450 L N 1.873 122.973 121.223 -0.205 0.000 2.462 450 L HA 0.248 4.998 4.340 0.684 0.000 0.272 450 L C 1.729 178.341 176.870 -0.430 0.000 1.166 450 L CA 0.117 54.766 54.840 -0.318 0.000 0.880 450 L CB 0.489 42.587 42.059 0.065 0.000 1.142 450 L HN 0.699 nan 8.230 nan 0.000 0.473 451 G N 2.008 110.233 108.800 -0.958 0.000 2.232 451 G HA2 -0.063 4.308 3.960 0.684 0.000 0.226 451 G HA3 -0.063 4.308 3.960 0.684 0.000 0.226 451 G C 0.519 175.147 174.900 -0.453 0.000 0.996 451 G CA -0.154 44.696 45.100 -0.416 0.000 0.626 451 G HN 1.470 nan 8.290 nan 0.000 0.509 452 G N -1.268 107.133 108.800 -0.665 0.000 3.322 452 G HA2 0.196 4.567 3.960 0.684 0.000 0.686 452 G HA3 0.196 4.567 3.960 0.684 0.000 0.686 452 G C 0.207 175.055 174.900 -0.087 0.000 1.015 452 G CA 0.263 45.202 45.100 -0.269 0.000 0.826 452 G HN 1.550 nan 8.290 nan 0.000 0.538 453 F N 2.622 122.493 119.950 -0.132 0.000 2.060 453 F HA 0.292 5.231 4.527 0.686 0.000 0.295 453 F C 1.804 177.562 175.800 -0.069 0.000 1.120 453 F CA 2.258 60.213 58.000 -0.075 0.000 1.205 453 F CB -0.067 38.966 39.000 0.056 0.000 0.986 453 F HN 0.813 nan 8.300 nan 0.000 0.470 454 G N -0.090 108.635 108.800 -0.125 0.000 2.488 454 G HA2 0.454 4.825 3.960 0.684 0.000 0.318 454 G HA3 0.454 4.825 3.960 0.684 0.000 0.318 454 G C -1.329 173.468 174.900 -0.171 0.000 1.188 454 G CA 0.063 45.012 45.100 -0.253 0.000 0.944 454 G HN 0.397 nan 8.290 nan 0.000 0.495 455 D N -1.217 119.114 120.400 -0.114 0.000 5.377 455 D HA -0.151 4.900 4.640 0.684 0.000 0.315 455 D C -0.946 175.346 176.300 -0.014 0.000 2.498 455 D CA 0.737 54.727 54.000 -0.017 0.000 1.245 455 D CB -0.177 40.672 40.800 0.081 0.000 1.150 455 D HN 0.398 nan 8.370 nan 0.000 1.307 456 D N 0.072 120.506 120.400 0.055 0.000 2.233 456 D HA 0.370 5.420 4.640 0.684 0.000 0.240 456 D C 0.249 176.621 176.300 0.119 0.000 1.074 456 D CA -0.069 53.972 54.000 0.068 0.000 0.838 456 D CB 1.545 42.390 40.800 0.075 0.000 1.124 456 D HN 0.172 nan 8.370 nan 0.000 0.475 457 T N 0.549 115.176 114.554 0.120 0.000 2.810 457 T HA 0.545 5.305 4.350 0.684 0.000 0.277 457 T C 0.049 174.873 174.700 0.206 0.000 0.973 457 T CA -0.177 62.010 62.100 0.145 0.000 0.949 457 T CB 0.754 69.691 68.868 0.114 0.000 1.075 457 T HN 0.542 nan 8.240 nan 0.000 0.537 458 T N -1.041 113.620 114.554 0.179 0.000 2.883 458 T HA 0.444 5.204 4.350 0.684 0.000 0.296 458 T C 0.980 175.676 174.700 -0.006 0.000 1.117 458 T CA -0.960 61.263 62.100 0.204 0.000 1.006 458 T CB 1.600 70.614 68.868 0.243 0.000 1.191 458 T HN 0.568 nan 8.240 nan 0.000 0.508 459 R N 0.728 121.183 120.500 -0.075 0.000 2.096 459 R HA -0.180 4.570 4.340 0.684 0.000 0.240 459 R C 1.813 178.038 176.300 -0.126 0.000 1.139 459 R CA 2.718 58.592 56.100 -0.376 0.000 0.952 459 R CB -0.621 29.672 30.300 -0.011 0.000 0.854 459 R HN 0.878 nan 8.270 nan 0.000 0.436 460 D N 0.534 120.967 120.400 0.054 0.000 2.144 460 D HA -0.202 4.848 4.640 0.684 0.000 0.200 460 D C 2.020 178.391 176.300 0.119 0.000 0.978 460 D CA 0.792 54.879 54.000 0.145 0.000 0.833 460 D CB -0.535 40.440 40.800 0.292 0.000 0.961 460 D HN 0.309 nan 8.370 nan 0.000 0.470 461 L N 0.123 121.363 121.223 0.028 0.000 2.046 461 L HA -0.041 4.709 4.340 0.684 0.000 0.208 461 L C 2.263 179.030 176.870 -0.172 0.000 1.077 461 L CA 1.147 55.704 54.840 -0.472 0.000 0.747 461 L CB -0.885 40.884 42.059 -0.483 0.000 0.896 461 L HN 0.074 nan 8.230 nan 0.000 0.432 462 L N -0.667 120.527 121.223 -0.049 0.000 1.994 462 L HA -0.174 4.576 4.340 0.684 0.000 0.208 462 L C 2.364 179.280 176.870 0.076 0.000 1.071 462 L CA 1.859 56.736 54.840 0.062 0.000 0.745 462 L CB -0.801 41.269 42.059 0.017 0.000 0.892 462 L HN 0.303 nan 8.230 nan 0.000 0.431 463 L N -0.730 120.449 121.223 -0.072 0.000 2.043 463 L HA -0.245 4.506 4.340 0.684 0.000 0.212 463 L C 2.807 179.655 176.870 -0.037 0.000 1.075 463 L CA 1.117 55.847 54.840 -0.184 0.000 0.752 463 L CB -0.607 41.243 42.059 -0.350 0.000 0.891 463 L HN 0.269 nan 8.230 nan 0.000 0.432 464 R N -0.844 119.648 120.500 -0.012 0.000 2.075 464 R HA -0.098 4.652 4.340 0.684 0.000 0.232 464 R C 2.206 178.522 176.300 0.028 0.000 1.126 464 R CA 1.249 57.359 56.100 0.017 0.000 0.963 464 R CB -0.994 29.325 30.300 0.032 0.000 0.858 464 R HN 0.226 nan 8.270 nan 0.000 0.435 465 F N 1.405 121.326 119.950 -0.048 0.000 2.095 465 F HA -0.154 4.783 4.527 0.684 0.000 0.298 465 F C 2.392 178.237 175.800 0.075 0.000 1.104 465 F CA 1.280 59.289 58.000 0.015 0.000 1.232 465 F CB -0.539 38.461 39.000 -0.001 0.000 0.987 465 F HN -0.091 nan 8.300 nan 0.000 0.475 466 L N -0.826 120.568 121.223 0.284 0.000 2.042 466 L HA -0.252 4.499 4.340 0.684 0.000 0.210 466 L C 2.637 179.600 176.870 0.154 0.000 1.076 466 L CA 1.276 56.243 54.840 0.211 0.000 0.749 466 L CB -1.075 41.072 42.059 0.145 0.000 0.893 466 L HN 0.132 nan 8.230 nan 0.000 0.432 467 A N -0.425 122.470 122.820 0.125 0.000 2.070 467 A HA -0.184 4.547 4.320 0.684 0.000 0.220 467 A C 2.155 179.892 177.584 0.255 0.000 1.159 467 A CA 1.450 53.567 52.037 0.134 0.000 0.656 467 A CB -0.448 18.632 19.000 0.133 0.000 0.800 467 A HN 0.354 nan 8.150 nan 0.000 0.453 468 L N -0.337 121.044 121.223 0.263 0.000 2.127 468 L HA 0.182 4.933 4.340 0.684 0.000 0.203 468 L C 2.315 179.391 176.870 0.343 0.000 1.080 468 L CA 2.077 57.119 54.840 0.337 0.000 0.768 468 L CB -1.203 40.983 42.059 0.212 0.000 0.924 468 L HN 0.247 nan 8.230 nan 0.000 0.444 469 G N -0.442 108.520 108.800 0.268 0.000 2.507 469 G HA2 -0.261 4.110 3.960 0.684 0.000 0.221 469 G HA3 -0.261 4.110 3.960 0.684 0.000 0.221 469 G C 1.583 176.576 174.900 0.155 0.000 1.119 469 G CA 1.186 46.421 45.100 0.225 0.000 0.751 469 G HN 0.336 nan 8.290 nan 0.000 0.574 470 V N -0.165 119.769 119.914 0.034 0.000 2.439 470 V HA -0.204 4.327 4.120 0.684 0.000 0.253 470 V C 2.241 178.181 176.094 -0.257 0.000 1.074 470 V CA 1.841 63.992 62.300 -0.248 0.000 1.076 470 V CB -0.464 30.982 31.823 -0.628 0.000 0.664 470 V HN 0.419 nan 8.190 nan 0.000 0.461 471 F N -0.585 119.525 119.950 0.268 0.000 2.720 471 F HA 0.167 5.103 4.527 0.683 0.000 0.301 471 F C 1.380 177.491 175.800 0.518 0.000 1.103 471 F CA 0.195 58.429 58.000 0.391 0.000 1.291 471 F CB -0.218 39.062 39.000 0.466 0.000 1.086 471 F HN 0.118 nan 8.300 nan 0.000 0.592 472 T N -2.012 112.846 114.554 0.506 0.000 2.806 472 T HA 0.266 5.026 4.350 0.684 0.000 0.290 472 T C -1.945 172.757 174.700 0.003 0.000 0.966 472 T CA -2.067 60.266 62.100 0.388 0.000 1.060 472 T CB 1.905 70.924 68.868 0.252 0.000 0.927 472 T HN -0.228 nan 8.240 nan 0.000 0.485 473 P HA -0.082 nan 4.420 nan 0.000 0.215 473 P C 0.533 177.221 177.300 -1.020 0.000 1.163 473 P CA 0.487 63.089 63.100 -0.830 0.000 0.894 473 P CB -0.020 31.172 31.700 -0.847 0.000 0.791 474 L N -0.061 120.504 121.223 -1.098 0.000 2.407 474 L HA 0.216 4.966 4.340 0.684 0.000 0.282 474 L C -0.073 176.582 176.870 -0.358 0.000 1.110 474 L CA 0.372 54.738 54.840 -0.790 0.000 0.863 474 L CB -0.658 40.874 42.059 -0.880 0.000 1.207 474 L HN -0.090 nan 8.230 nan 0.000 0.454 475 M N 6.940 126.410 119.600 -0.218 0.000 2.060 475 M HA 0.412 5.303 4.480 0.684 0.000 0.342 475 M C -0.991 175.236 176.300 -0.122 0.000 1.031 475 M CA -0.390 54.881 55.300 -0.048 0.000 0.981 475 M CB 0.163 32.826 32.600 0.104 0.000 1.376 475 M HN 0.706 nan 8.290 nan 0.000 0.397 476 R N 3.162 123.551 120.500 -0.184 0.000 2.514 476 R HA 0.231 4.981 4.340 0.684 0.000 0.296 476 R C -1.507 174.670 176.300 -0.204 0.000 1.012 476 R CA -0.542 55.346 56.100 -0.353 0.000 0.897 476 R CB 1.256 31.225 30.300 -0.552 0.000 1.184 476 R HN 0.558 nan 8.270 nan 0.000 0.440 477 D N 3.030 123.341 120.400 -0.147 0.000 2.336 477 D HA 0.100 5.151 4.640 0.684 0.000 0.249 477 D C -1.281 175.028 176.300 0.015 0.000 1.213 477 D CA 0.343 54.370 54.000 0.045 0.000 0.870 477 D CB 0.560 41.547 40.800 0.311 0.000 1.076 477 D HN 0.554 nan 8.370 nan 0.000 0.483 478 H N 1.741 120.744 119.070 -0.111 0.000 2.768 478 H HA 0.726 5.694 4.556 0.688 0.000 0.371 478 H C -1.666 173.706 175.328 0.073 0.000 1.151 478 H CA -0.670 55.331 56.048 -0.079 0.000 1.165 478 H CB 1.770 31.400 29.762 -0.221 0.000 1.722 478 H HN 0.368 nan 8.280 nan 0.000 0.543 479 A N 2.371 124.873 122.820 -0.529 0.000 2.515 479 A HA 0.783 5.513 4.320 0.684 0.000 0.298 479 A C -0.906 176.335 177.584 -0.572 0.000 1.059 479 A CA -0.248 51.541 52.037 -0.413 0.000 0.698 479 A CB 1.114 19.961 19.000 -0.255 0.000 1.289 479 A HN 0.954 nan 8.150 nan 0.000 0.404 480 A N 0.776 123.054 122.820 -0.903 0.000 2.332 480 A HA 0.572 5.302 4.320 0.684 0.000 0.258 480 A C 0.452 177.768 177.584 -0.448 0.000 1.087 480 A CA 0.104 51.687 52.037 -0.757 0.000 0.802 480 A CB -0.149 18.143 19.000 -1.179 0.000 1.042 480 A HN 1.082 nan 8.150 nan 0.000 0.489 481 E N 0.100 119.930 120.200 -0.618 0.000 2.415 481 E HA 0.380 5.141 4.350 0.684 0.000 0.262 481 E C 0.878 177.173 176.600 -0.508 0.000 1.038 481 E CA 0.014 55.950 56.400 -0.772 0.000 0.921 481 E CB 0.154 28.982 29.700 -1.454 0.000 0.950 481 E HN 1.774 nan 8.360 nan 0.000 0.438 482 G N 2.393 110.982 108.800 -0.353 0.000 2.205 482 G HA2 -0.347 4.024 3.960 0.684 0.000 0.261 482 G HA3 -0.347 4.024 3.960 0.684 0.000 0.261 482 G C 0.409 175.198 174.900 -0.185 0.000 0.980 482 G CA 0.588 45.546 45.100 -0.237 0.000 0.632 482 G HN 1.060 nan 8.290 nan 0.000 0.533 483 T N -1.776 112.650 114.554 -0.213 0.000 2.874 483 T HA 0.602 5.362 4.350 0.684 0.000 0.281 483 T C 0.527 175.157 174.700 -0.117 0.000 0.994 483 T CA -0.040 61.963 62.100 -0.161 0.000 1.015 483 T CB 1.796 70.541 68.868 -0.204 0.000 1.028 483 T HN 0.572 nan 8.240 nan 0.000 0.523 484 R N 1.158 121.616 120.500 -0.069 0.000 2.537 484 R HA -0.022 4.728 4.340 0.684 0.000 0.281 484 R C -0.093 176.167 176.300 -0.065 0.000 0.988 484 R CA 0.171 56.240 56.100 -0.051 0.000 1.077 484 R CB 0.097 30.401 30.300 0.006 0.000 0.932 484 R HN 0.714 nan 8.270 nan 0.000 0.409 485 E N 2.935 123.073 120.200 -0.103 0.000 2.417 485 E HA -0.134 4.627 4.350 0.684 0.000 0.261 485 E C 0.170 176.697 176.600 -0.122 0.000 1.000 485 E CA 0.450 56.778 56.400 -0.120 0.000 0.919 485 E CB 0.600 30.213 29.700 -0.144 0.000 0.955 485 E HN 0.577 nan 8.360 nan 0.000 0.455 486 Q N 1.366 121.149 119.800 -0.029 0.000 2.115 486 Q HA 0.188 4.938 4.340 0.684 0.000 0.249 486 Q C -0.704 175.370 176.000 0.123 0.000 0.830 486 Q CA -0.379 55.514 55.803 0.149 0.000 1.104 486 Q CB 0.390 29.238 28.738 0.183 0.000 1.207 486 Q HN 0.294 nan 8.270 nan 0.000 0.464 487 E N 0.361 120.512 120.200 -0.082 0.000 2.418 487 E HA 0.007 4.767 4.350 0.684 0.000 0.261 487 E C 0.406 176.814 176.600 -0.319 0.000 1.070 487 E CA 0.060 56.341 56.400 -0.197 0.000 0.931 487 E CB 0.643 29.895 29.700 -0.746 0.000 0.954 487 E HN 0.283 nan 8.360 nan 0.000 0.439 488 C N 1.510 120.642 119.300 -0.281 0.000 2.419 488 C HA -0.147 4.723 4.460 0.684 0.000 0.281 488 C C 1.952 176.553 174.990 -0.650 0.000 1.336 488 C CA 0.750 59.430 59.018 -0.564 0.000 1.770 488 C CB -1.288 26.258 27.740 -0.324 0.000 1.929 488 C HN 0.835 nan 8.230 nan 0.000 0.509 489 Y N -0.395 119.645 120.300 -0.434 0.000 2.529 489 Y HA 0.154 5.114 4.550 0.683 0.000 0.290 489 Y C 2.016 177.759 175.900 -0.261 0.000 1.177 489 Y CA 0.210 58.112 58.100 -0.330 0.000 1.305 489 Y CB -0.957 37.316 38.460 -0.313 0.000 1.047 489 Y HN 0.196 nan 8.280 nan 0.000 0.522 490 Q N 0.647 120.155 119.800 -0.487 0.000 2.482 490 Q HA 0.106 4.857 4.340 0.684 0.000 0.209 490 Q C -0.848 174.733 176.000 -0.698 0.000 0.961 490 Q CA 0.524 55.976 55.803 -0.586 0.000 0.945 490 Q CB -0.186 28.061 28.738 -0.819 0.000 1.012 490 Q HN 0.473 nan 8.270 nan 0.000 0.515 491 F N 1.054 120.881 119.950 -0.205 0.000 2.579 491 F HA 0.210 5.147 4.527 0.683 0.000 0.324 491 F C 0.826 176.627 175.800 0.002 0.000 1.058 491 F CA -1.460 56.487 58.000 -0.088 0.000 0.944 491 F CB 0.935 39.879 39.000 -0.093 0.000 1.245 491 F HN -0.158 nan 8.300 nan 0.000 0.477 492 E N 0.372 120.734 120.200 0.270 0.000 2.392 492 E HA 0.077 4.837 4.350 0.684 0.000 0.256 492 E C -0.739 176.006 176.600 0.242 0.000 1.145 492 E CA -0.309 56.208 56.400 0.194 0.000 0.929 492 E CB 0.122 29.915 29.700 0.154 0.000 0.998 492 E HN 0.723 nan 8.360 nan 0.000 0.442 493 N N -0.025 118.779 118.700 0.174 0.000 2.696 493 N HA -0.229 4.921 4.740 0.684 0.000 0.256 493 N C 0.629 176.285 175.510 0.244 0.000 1.031 493 N CA 0.742 53.893 53.050 0.169 0.000 0.730 493 N CB -1.521 37.050 38.487 0.140 0.000 0.894 493 N HN 0.677 nan 8.380 nan 0.000 0.544 494 I N -0.889 119.814 120.570 0.223 0.000 2.916 494 I HA -0.188 4.392 4.170 0.684 0.000 0.267 494 I C 2.249 178.516 176.117 0.250 0.000 1.263 494 I CA 0.985 62.456 61.300 0.286 0.000 1.471 494 I CB -0.054 38.020 38.000 0.123 0.000 1.089 494 I HN 0.299 nan 8.210 nan 0.000 0.468 495 E N 1.278 121.570 120.200 0.154 0.000 2.147 495 E HA -0.319 4.441 4.350 0.684 0.000 0.199 495 E C 1.054 177.704 176.600 0.084 0.000 1.005 495 E CA 1.988 58.448 56.400 0.101 0.000 0.810 495 E CB -0.801 28.937 29.700 0.062 0.000 0.736 495 E HN 0.585 nan 8.360 nan 0.000 0.460 496 D N 0.191 120.635 120.400 0.073 0.000 2.178 496 D HA -0.072 4.979 4.640 0.684 0.000 0.202 496 D C 1.827 178.040 176.300 -0.145 0.000 0.974 496 D CA 0.810 54.769 54.000 -0.068 0.000 0.841 496 D CB -0.504 40.194 40.800 -0.171 0.000 0.953 496 D HN 0.256 nan 8.370 nan 0.000 0.478 497 F N 0.826 120.772 119.950 -0.006 0.000 2.206 497 F HA 0.016 4.953 4.527 0.683 0.000 0.298 497 F C 2.525 178.296 175.800 -0.048 0.000 1.090 497 F CA 0.578 58.560 58.000 -0.031 0.000 1.323 497 F CB -0.168 38.818 39.000 -0.023 0.000 1.028 497 F HN -0.168 nan 8.300 nan 0.000 0.492 498 R N 0.277 120.865 120.500 0.147 0.000 2.080 498 R HA -0.163 4.587 4.340 0.684 0.000 0.236 498 R C 2.339 178.649 176.300 0.018 0.000 1.137 498 R CA 1.935 58.075 56.100 0.066 0.000 0.943 498 R CB -0.509 29.831 30.300 0.067 0.000 0.846 498 R HN 0.149 nan 8.270 nan 0.000 0.431 499 S N 0.000 115.707 115.700 0.010 0.000 2.365 499 S HA -0.145 4.736 4.470 0.684 0.000 0.225 499 S C 1.952 176.535 174.600 -0.029 0.000 1.039 499 S CA 1.533 59.731 58.200 -0.003 0.000 1.033 499 S CB -0.244 62.953 63.200 -0.005 0.000 0.887 499 S HN 0.182 nan 8.310 nan 0.000 0.447 500 V N 2.517 122.397 119.914 -0.056 0.000 2.270 500 V HA -0.135 4.395 4.120 0.684 0.000 0.245 500 V C 2.185 178.229 176.094 -0.083 0.000 1.043 500 V CA 1.379 63.633 62.300 -0.078 0.000 1.014 500 V CB -0.624 31.136 31.823 -0.105 0.000 0.645 500 V HN 0.457 nan 8.190 nan 0.000 0.447 501 I N 0.546 121.075 120.570 -0.068 0.000 2.286 501 I HA -0.219 4.361 4.170 0.684 0.000 0.248 501 I C 2.342 178.467 176.117 0.014 0.000 1.115 501 I CA 1.529 62.797 61.300 -0.053 0.000 1.392 501 I CB -1.304 36.601 38.000 -0.158 0.000 1.065 501 I HN 0.372 nan 8.210 nan 0.000 0.418 502 N N 1.555 120.240 118.700 -0.025 0.000 2.094 502 N HA -0.175 4.975 4.740 0.684 0.000 0.191 502 N C 1.942 177.421 175.510 -0.051 0.000 1.023 502 N CA 1.845 54.891 53.050 -0.007 0.000 0.857 502 N CB -0.327 38.158 38.487 -0.002 0.000 1.013 502 N HN 0.422 nan 8.380 nan 0.000 0.426 503 A N 0.891 123.593 122.820 -0.198 0.000 1.902 503 A HA -0.164 4.566 4.320 0.684 0.000 0.217 503 A C 2.233 179.527 177.584 -0.484 0.000 1.181 503 A CA 1.788 53.470 52.037 -0.592 0.000 0.623 503 A CB -0.516 18.042 19.000 -0.737 0.000 0.818 503 A HN 0.253 nan 8.150 nan 0.000 0.443 504 R N -0.871 119.488 120.500 -0.235 0.000 2.115 504 R HA -0.213 4.538 4.340 0.684 0.000 0.239 504 R C 1.786 178.058 176.300 -0.048 0.000 1.133 504 R CA 2.416 58.444 56.100 -0.120 0.000 0.935 504 R CB -1.233 29.100 30.300 0.055 0.000 0.853 504 R HN 0.522 nan 8.270 nan 0.000 0.433 505 Y N 0.455 120.722 120.300 -0.054 0.000 2.224 505 Y HA -0.057 4.904 4.550 0.686 0.000 0.289 505 Y C 2.366 178.266 175.900 0.001 0.000 1.146 505 Y CA 1.769 59.872 58.100 0.005 0.000 1.182 505 Y CB -0.175 38.299 38.460 0.024 0.000 0.983 505 Y HN 0.103 nan 8.280 nan 0.000 0.524 506 R N -0.380 120.172 120.500 0.088 0.000 2.152 506 R HA -0.101 4.650 4.340 0.684 0.000 0.232 506 R C 1.604 177.944 176.300 0.066 0.000 1.117 506 R CA 1.214 57.357 56.100 0.073 0.000 0.981 506 R CB -0.383 29.963 30.300 0.076 0.000 0.870 506 R HN 0.348 nan 8.270 nan 0.000 0.451 507 L N -0.108 121.110 121.223 -0.008 0.000 2.607 507 L HA 0.035 4.785 4.340 0.684 0.000 0.228 507 L C 1.950 178.900 176.870 0.132 0.000 1.123 507 L CA -0.158 54.736 54.840 0.090 0.000 0.890 507 L CB 0.313 42.397 42.059 0.040 0.000 1.103 507 L HN -0.060 nan 8.230 nan 0.000 0.468 508 V N 1.297 121.242 119.914 0.053 0.000 2.282 508 V HA -0.201 4.329 4.120 0.684 0.000 0.249 508 V C -0.167 175.958 176.094 0.051 0.000 1.057 508 V CA 2.221 64.538 62.300 0.029 0.000 1.032 508 V CB -1.053 30.713 31.823 -0.095 0.000 0.645 508 V HN 0.346 nan 8.190 nan 0.000 0.447 509 P HA -0.205 nan 4.420 nan 0.000 0.216 509 P C 1.501 178.914 177.300 0.187 0.000 1.150 509 P CA 1.635 64.814 63.100 0.131 0.000 0.837 509 P CB -0.127 31.652 31.700 0.132 0.000 0.786 510 Y N 0.286 120.632 120.300 0.076 0.000 2.184 510 Y HA -0.108 4.855 4.550 0.688 0.000 0.290 510 Y C 1.986 177.949 175.900 0.104 0.000 1.129 510 Y CA 1.381 59.514 58.100 0.056 0.000 1.144 510 Y CB -1.081 37.357 38.460 -0.036 0.000 0.995 510 Y HN -0.224 nan 8.280 nan 0.000 0.513 511 L N -1.153 120.051 121.223 -0.032 0.000 2.056 511 L HA -0.206 4.544 4.340 0.684 0.000 0.207 511 L C 2.336 179.135 176.870 -0.118 0.000 1.078 511 L CA 1.686 56.518 54.840 -0.014 0.000 0.749 511 L CB -1.057 41.188 42.059 0.310 0.000 0.901 511 L HN 0.260 nan 8.230 nan 0.000 0.433 512 Y N 0.609 120.599 120.300 -0.516 0.000 2.128 512 Y HA -0.346 4.609 4.550 0.674 0.000 0.284 512 Y C 3.054 178.754 175.900 -0.333 0.000 1.154 512 Y CA 1.714 59.338 58.100 -0.794 0.000 1.149 512 Y CB -0.485 37.587 38.460 -0.647 0.000 0.976 512 Y HN 0.114 nan 8.280 nan 0.000 0.505 513 S N -0.271 115.335 115.700 -0.157 0.000 2.359 513 S HA -0.230 4.650 4.470 0.684 0.000 0.223 513 S C 2.000 176.479 174.600 -0.202 0.000 1.039 513 S CA 1.796 59.933 58.200 -0.105 0.000 1.042 513 S CB -0.396 62.915 63.200 0.184 0.000 0.915 513 S HN 0.570 nan 8.310 nan 0.000 0.439 514 E N -0.200 119.875 120.200 -0.207 0.000 2.106 514 E HA -0.083 4.677 4.350 0.684 0.000 0.192 514 E C 1.705 178.276 176.600 -0.048 0.000 0.984 514 E CA 0.949 57.243 56.400 -0.177 0.000 0.806 514 E CB -0.627 28.830 29.700 -0.403 0.000 0.750 514 E HN 0.809 nan 8.360 nan 0.000 0.458 515 Y N 0.732 120.983 120.300 -0.082 0.000 2.145 515 Y HA -0.249 4.708 4.550 0.679 0.000 0.286 515 Y C 2.232 177.925 175.900 -0.346 0.000 1.145 515 Y CA 1.667 59.707 58.100 -0.101 0.000 1.148 515 Y CB 0.008 38.379 38.460 -0.147 0.000 0.981 515 Y HN -0.044 nan 8.280 nan 0.000 0.507 516 M N 0.456 119.811 119.600 -0.408 0.000 2.086 516 M HA -0.207 4.684 4.480 0.684 0.000 0.261 516 M C 1.958 177.871 176.300 -0.645 0.000 1.067 516 M CA 1.715 56.569 55.300 -0.743 0.000 1.116 516 M CB -1.071 30.654 32.600 -1.458 0.000 1.348 516 M HN 0.249 nan 8.290 nan 0.000 0.407 517 K N 0.163 120.284 120.400 -0.466 0.000 2.063 517 K HA -0.096 4.635 4.320 0.684 0.000 0.208 517 K C 2.125 178.599 176.600 -0.209 0.000 1.048 517 K CA 1.593 57.739 56.287 -0.235 0.000 0.928 517 K CB -0.310 32.133 32.500 -0.096 0.000 0.713 517 K HN 0.305 nan 8.250 nan 0.000 0.442 518 A N 1.580 124.264 122.820 -0.228 0.000 1.873 518 A HA -0.076 4.655 4.320 0.684 0.000 0.215 518 A C 2.408 179.829 177.584 -0.272 0.000 1.186 518 A CA 1.746 53.662 52.037 -0.202 0.000 0.616 518 A CB -0.659 18.241 19.000 -0.168 0.000 0.823 518 A HN 0.327 nan 8.150 nan 0.000 0.442 519 A N -0.288 122.285 122.820 -0.412 0.000 1.902 519 A HA -0.024 4.707 4.320 0.684 0.000 0.217 519 A C 2.088 179.491 177.584 -0.301 0.000 1.181 519 A CA 1.490 53.288 52.037 -0.398 0.000 0.623 519 A CB -0.585 18.137 19.000 -0.462 0.000 0.818 519 A HN 0.466 nan 8.150 nan 0.000 0.443 520 L N -0.476 120.559 121.223 -0.314 0.000 2.376 520 L HA -0.031 4.720 4.340 0.684 0.000 0.219 520 L C 1.056 177.838 176.870 -0.147 0.000 1.133 520 L CA 0.586 55.283 54.840 -0.238 0.000 0.816 520 L CB -0.238 41.682 42.059 -0.231 0.000 0.933 520 L HN 0.387 nan 8.230 nan 0.000 0.449 521 N N -0.607 118.006 118.700 -0.145 0.000 2.234 521 N HA 0.013 5.164 4.740 0.684 0.000 0.227 521 N C -0.564 174.876 175.510 -0.116 0.000 1.151 521 N CA 0.064 53.048 53.050 -0.111 0.000 0.865 521 N CB 0.575 39.008 38.487 -0.090 0.000 1.066 521 N HN 0.047 nan 8.380 nan 0.000 0.515 522 D N 1.300 121.619 120.400 -0.136 0.000 2.701 522 D HA -0.182 4.868 4.640 0.684 0.000 0.235 522 D C -0.316 175.924 176.300 -0.101 0.000 1.155 522 D CA 1.349 55.268 54.000 -0.135 0.000 0.649 522 D CB -0.707 40.010 40.800 -0.139 0.000 1.050 522 D HN 0.360 nan 8.370 nan 0.000 0.425 523 D N -0.981 119.368 120.400 -0.085 0.000 2.467 523 D HA 0.526 5.576 4.640 0.684 0.000 0.245 523 D C 0.330 176.643 176.300 0.021 0.000 1.038 523 D CA -0.537 53.460 54.000 -0.006 0.000 1.038 523 D CB 1.020 41.821 40.800 0.001 0.000 1.278 523 D HN -0.082 nan 8.370 nan 0.000 0.564 524 M N 1.515 121.193 119.600 0.130 0.000 2.264 524 M HA 0.173 5.063 4.480 0.684 0.000 0.352 524 M C 0.170 176.516 176.300 0.077 0.000 1.173 524 M CA -0.590 54.782 55.300 0.120 0.000 1.075 524 M CB 1.926 34.635 32.600 0.182 0.000 1.621 524 M HN 0.503 nan 8.290 nan 0.000 0.457 525 Y N 2.199 122.441 120.300 -0.097 0.000 2.231 525 Y HA 0.208 5.173 4.550 0.690 0.000 0.294 525 Y C -0.260 175.508 175.900 -0.220 0.000 1.120 525 Y CA 1.030 59.012 58.100 -0.197 0.000 1.141 525 Y CB 0.585 38.899 38.460 -0.243 0.000 1.022 525 Y HN 0.430 nan 8.280 nan 0.000 0.523 526 F N 1.999 122.039 119.950 0.151 0.000 2.443 526 F HA 0.485 5.422 4.527 0.684 0.000 0.335 526 F C -0.551 175.204 175.800 -0.076 0.000 1.104 526 F CA -0.980 57.032 58.000 0.021 0.000 1.013 526 F CB 1.599 40.662 39.000 0.105 0.000 1.136 526 F HN -0.244 nan 8.300 nan 0.000 0.470 527 K N 4.066 124.509 120.400 0.072 0.000 2.422 527 K HA 0.489 5.220 4.320 0.684 0.000 0.251 527 K C -2.839 173.618 176.600 -0.239 0.000 0.933 527 K CA -2.099 54.070 56.287 -0.197 0.000 0.798 527 K CB 2.111 34.469 32.500 -0.237 0.000 1.238 527 K HN 0.191 nan 8.250 nan 0.000 0.428 528 P HA 0.020 nan 4.420 nan 0.000 0.269 528 P C 0.386 177.619 177.300 -0.112 0.000 1.215 528 P CA -0.377 62.547 63.100 -0.292 0.000 0.780 528 P CB 0.501 31.946 31.700 -0.426 0.000 0.898 529 L N 2.358 123.608 121.223 0.045 0.000 2.081 529 L HA -0.132 4.618 4.340 0.684 0.000 0.212 529 L C 2.533 179.559 176.870 0.261 0.000 1.080 529 L CA 2.419 57.378 54.840 0.199 0.000 0.754 529 L CB -1.672 40.520 42.059 0.223 0.000 0.893 529 L HN 0.580 nan 8.230 nan 0.000 0.433 530 G N -1.775 107.167 108.800 0.236 0.000 2.479 530 G HA2 -0.274 4.096 3.960 0.684 0.000 0.220 530 G HA3 -0.274 4.096 3.960 0.684 0.000 0.220 530 G C 1.381 176.479 174.900 0.330 0.000 1.115 530 G CA 0.336 45.620 45.100 0.307 0.000 0.757 530 G HN 0.270 nan 8.290 nan 0.000 0.560 531 F N 0.285 120.164 119.950 -0.118 0.000 2.259 531 F HA 0.090 5.027 4.527 0.683 0.000 0.298 531 F C 2.557 178.192 175.800 -0.275 0.000 1.088 531 F CA 0.000 57.844 58.000 -0.261 0.000 1.358 531 F CB -0.267 38.408 39.000 -0.542 0.000 1.040 531 F HN 0.019 nan 8.300 nan 0.000 0.505 532 V N -2.548 117.309 119.914 -0.095 0.000 2.992 532 V HA -0.090 4.440 4.120 0.684 0.000 0.250 532 V C -0.308 175.472 176.094 -0.524 0.000 1.090 532 V CA 0.805 62.874 62.300 -0.384 0.000 1.101 532 V CB -0.501 30.975 31.823 -0.580 0.000 0.743 532 V HN 0.179 nan 8.190 nan 0.000 0.468 533 Y N 0.508 120.852 120.300 0.075 0.000 2.470 533 Y HA 0.377 5.337 4.550 0.684 0.000 0.352 533 Y C -1.727 174.228 175.900 0.091 0.000 0.967 533 Y CA -2.300 55.847 58.100 0.078 0.000 1.121 533 Y CB 0.505 39.016 38.460 0.085 0.000 1.149 533 Y HN 0.136 nan 8.280 nan 0.000 0.641 534 P HA -0.110 nan 4.420 nan 0.000 0.223 534 P C 0.365 177.744 177.300 0.132 0.000 1.151 534 P CA 1.411 64.596 63.100 0.143 0.000 0.787 534 P CB 0.594 32.346 31.700 0.086 0.000 0.788 535 D N -0.718 119.761 120.400 0.132 0.000 2.339 535 D HA -0.007 5.043 4.640 0.684 0.000 0.217 535 D C 0.327 176.690 176.300 0.105 0.000 1.050 535 D CA 0.575 54.638 54.000 0.104 0.000 0.856 535 D CB -0.116 40.737 40.800 0.089 0.000 0.922 535 D HN 0.162 nan 8.370 nan 0.000 0.518 536 D N 1.243 121.726 120.400 0.138 0.000 2.396 536 D HA 0.036 5.086 4.640 0.684 0.000 0.225 536 D C 1.120 177.467 176.300 0.079 0.000 1.121 536 D CA -0.326 53.745 54.000 0.119 0.000 0.853 536 D CB 0.929 41.830 40.800 0.167 0.000 1.043 536 D HN -0.295 nan 8.370 nan 0.000 0.500 537 K N 3.317 123.737 120.400 0.032 0.000 2.209 537 K HA -0.147 4.584 4.320 0.684 0.000 0.204 537 K C 1.527 178.092 176.600 -0.060 0.000 1.048 537 K CA 0.685 56.972 56.287 -0.001 0.000 0.940 537 K CB -0.055 32.438 32.500 -0.012 0.000 0.729 537 K HN 0.447 nan 8.250 nan 0.000 0.451 538 M N 0.891 120.410 119.600 -0.136 0.000 2.098 538 M HA -0.022 4.868 4.480 0.684 0.000 0.262 538 M C 2.067 178.221 176.300 -0.244 0.000 1.072 538 M CA 1.662 56.764 55.300 -0.330 0.000 1.133 538 M CB -0.474 31.686 32.600 -0.733 0.000 1.344 538 M HN 0.083 nan 8.290 nan 0.000 0.414 539 A N 0.832 123.620 122.820 -0.053 0.000 1.948 539 A HA -0.164 4.566 4.320 0.684 0.000 0.220 539 A C 2.162 179.819 177.584 0.120 0.000 1.177 539 A CA 2.049 54.168 52.037 0.137 0.000 0.636 539 A CB -1.608 17.528 19.000 0.227 0.000 0.815 539 A HN 0.824 nan 8.150 nan 0.000 0.449 540 I N -3.893 116.741 120.570 0.108 0.000 2.756 540 I HA -0.118 4.462 4.170 0.684 0.000 0.262 540 I C 1.748 177.916 176.117 0.086 0.000 1.225 540 I CA 1.375 62.759 61.300 0.140 0.000 1.472 540 I CB -0.258 37.828 38.000 0.144 0.000 1.094 540 I HN 0.164 nan 8.210 nan 0.000 0.454 541 R N 0.954 121.468 120.500 0.022 0.000 2.397 541 R HA 0.324 5.074 4.340 0.684 0.000 0.241 541 R C 0.225 176.522 176.300 -0.006 0.000 0.914 541 R CA -0.160 55.935 56.100 -0.009 0.000 1.071 541 R CB 0.670 30.945 30.300 -0.041 0.000 1.116 541 R HN 0.189 nan 8.270 nan 0.000 0.524 542 V N 2.580 122.503 119.914 0.015 0.000 2.529 542 V HA -0.026 4.504 4.120 0.684 0.000 0.292 542 V C 1.045 177.156 176.094 0.028 0.000 1.028 542 V CA 0.861 63.178 62.300 0.030 0.000 1.074 542 V CB 0.923 32.787 31.823 0.068 0.000 0.958 542 V HN 0.296 nan 8.190 nan 0.000 0.481 543 E N 2.229 122.437 120.200 0.013 0.000 2.562 543 E HA 0.046 4.807 4.350 0.684 0.000 0.214 543 E C 0.063 176.641 176.600 -0.037 0.000 0.979 543 E CA 0.221 56.614 56.400 -0.012 0.000 1.002 543 E CB 0.568 30.256 29.700 -0.021 0.000 1.048 543 E HN 0.952 nan 8.360 nan 0.000 0.488 544 D N 0.498 120.897 120.400 -0.002 0.000 2.538 544 D HA 0.061 5.111 4.640 0.684 0.000 0.231 544 D C 0.050 176.369 176.300 0.033 0.000 1.229 544 D CA -0.115 53.873 54.000 -0.020 0.000 0.828 544 D CB 0.132 40.963 40.800 0.052 0.000 1.035 544 D HN -0.040 nan 8.370 nan 0.000 0.495 545 Q N -0.104 119.704 119.800 0.014 0.000 2.421 545 Q HA 0.696 5.446 4.340 0.684 0.000 0.280 545 Q C -1.072 174.924 176.000 -0.006 0.000 1.085 545 Q CA -0.843 54.971 55.803 0.018 0.000 0.807 545 Q CB 3.048 31.799 28.738 0.022 0.000 1.405 545 Q HN 0.052 nan 8.270 nan 0.000 0.419 546 L N 1.271 122.495 121.223 0.002 0.000 2.434 546 L HA 0.550 5.301 4.340 0.684 0.000 0.260 546 L C -0.997 175.932 176.870 0.099 0.000 0.983 546 L CA -1.158 53.695 54.840 0.022 0.000 0.820 546 L CB 1.986 44.019 42.059 -0.043 0.000 1.361 546 L HN 0.441 nan 8.230 nan 0.000 0.410 547 M N 3.188 122.847 119.600 0.098 0.000 2.235 547 M HA 0.419 5.309 4.480 0.684 0.000 0.351 547 M C -0.600 175.764 176.300 0.106 0.000 1.178 547 M CA -0.139 55.215 55.300 0.090 0.000 1.143 547 M CB 0.976 33.593 32.600 0.029 0.000 1.530 547 M HN 0.419 nan 8.290 nan 0.000 0.461 548 L N 1.989 123.228 121.223 0.028 0.000 2.349 548 L HA 0.669 5.419 4.340 0.684 0.000 0.278 548 L C 0.635 177.415 176.870 -0.150 0.000 0.996 548 L CA 0.219 54.941 54.840 -0.197 0.000 0.825 548 L CB 1.295 43.204 42.059 -0.250 0.000 1.243 548 L HN 0.962 nan 8.230 nan 0.000 0.412 549 G N 4.073 112.728 108.800 -0.243 0.000 2.574 549 G HA2 -0.342 4.028 3.960 0.684 0.000 0.286 549 G HA3 -0.342 4.028 3.960 0.684 0.000 0.286 549 G C 0.352 175.261 174.900 0.015 0.000 1.212 549 G CA 0.409 45.451 45.100 -0.096 0.000 0.979 549 G HN 0.724 nan 8.290 nan 0.000 0.557 550 N N 0.999 119.759 118.700 0.100 0.000 2.200 550 N HA 0.244 5.395 4.740 0.684 0.000 0.224 550 N C 1.071 176.664 175.510 0.138 0.000 1.179 550 N CA 0.647 53.756 53.050 0.099 0.000 0.877 550 N CB 1.198 39.745 38.487 0.099 0.000 1.072 550 N HN 0.536 nan 8.380 nan 0.000 0.519 551 E N 0.315 120.627 120.200 0.187 0.000 2.367 551 E HA 0.277 5.037 4.350 0.684 0.000 0.204 551 E C 0.714 177.386 176.600 0.120 0.000 0.840 551 E CA 0.300 56.800 56.400 0.166 0.000 1.051 551 E CB 1.079 30.882 29.700 0.172 0.000 1.051 551 E HN 0.381 nan 8.360 nan 0.000 0.509 552 I N -2.873 117.780 120.570 0.138 0.000 3.145 552 I HA 0.576 5.156 4.170 0.684 0.000 0.313 552 I C -1.006 175.195 176.117 0.140 0.000 1.122 552 I CA -1.384 59.995 61.300 0.132 0.000 0.987 552 I CB 2.391 40.451 38.000 0.101 0.000 1.236 552 I HN -0.114 nan 8.210 nan 0.000 0.453 553 M N 4.686 124.393 119.600 0.180 0.000 2.465 553 M HA 0.656 5.547 4.480 0.684 0.000 0.316 553 M C -1.375 175.029 176.300 0.174 0.000 1.121 553 M CA -0.850 54.547 55.300 0.161 0.000 0.934 553 M CB 2.264 34.941 32.600 0.128 0.000 1.692 553 M HN 0.741 nan 8.290 nan 0.000 0.444 554 I N 1.406 122.012 120.570 0.061 0.000 2.648 554 I HA 0.967 5.547 4.170 0.684 0.000 0.304 554 I C -0.901 175.271 176.117 0.091 0.000 1.009 554 I CA -0.727 60.549 61.300 -0.040 0.000 1.114 554 I CB 2.210 39.988 38.000 -0.370 0.000 1.293 554 I HN 0.756 nan 8.210 nan 0.000 0.449 555 A N 4.825 127.746 122.820 0.167 0.000 2.969 555 A HA 0.553 5.283 4.320 0.684 0.000 0.303 555 A C -2.835 174.882 177.584 0.222 0.000 1.198 555 A CA -0.905 51.251 52.037 0.199 0.000 0.819 555 A CB -0.060 19.084 19.000 0.240 0.000 1.385 555 A HN 0.615 nan 8.150 nan 0.000 0.479 556 P HA 0.311 nan 4.420 nan 0.000 0.274 556 P C -0.012 177.459 177.300 0.285 0.000 1.231 556 P CA 0.038 63.279 63.100 0.235 0.000 0.790 556 P CB 1.280 33.106 31.700 0.209 0.000 0.951 557 V N 3.671 123.715 119.914 0.217 0.000 2.488 557 V HA 0.023 4.554 4.120 0.684 0.000 0.277 557 V C 0.620 176.876 176.094 0.270 0.000 1.046 557 V CA 0.332 62.723 62.300 0.152 0.000 0.986 557 V CB -0.430 31.450 31.823 0.096 0.000 0.989 557 V HN 0.656 nan 8.190 nan 0.000 0.475 558 Y N 1.260 121.672 120.300 0.187 0.000 2.738 558 Y HA 0.602 5.563 4.550 0.685 0.000 0.249 558 Y C 0.201 176.323 175.900 0.369 0.000 1.157 558 Y CA -0.839 57.427 58.100 0.277 0.000 1.189 558 Y CB 0.060 38.607 38.460 0.145 0.000 1.262 558 Y HN 0.522 nan 8.280 nan 0.000 0.554 559 E N 2.118 122.286 120.200 -0.052 0.000 2.158 559 E HA 0.194 4.954 4.350 0.684 0.000 0.271 559 E C -1.031 175.171 176.600 -0.662 0.000 0.911 559 E CA -1.019 55.217 56.400 -0.272 0.000 0.767 559 E CB 1.923 31.440 29.700 -0.305 0.000 1.120 559 E HN 0.341 nan 8.360 nan 0.000 0.405 560 Q N 2.817 121.824 119.800 -1.322 0.000 2.330 560 Q HA -0.070 4.680 4.340 0.684 0.000 0.279 560 Q C -0.025 175.568 176.000 -0.677 0.000 1.024 560 Q CA 0.569 55.364 55.803 -1.680 0.000 0.900 560 Q CB 0.251 28.010 28.738 -1.632 0.000 1.221 560 Q HN 0.562 nan 8.270 nan 0.000 0.396 561 N N -0.169 118.274 118.700 -0.428 0.000 2.972 561 N HA -0.210 4.940 4.740 0.684 0.000 0.225 561 N C -0.958 174.469 175.510 -0.138 0.000 0.883 561 N CA 1.130 54.059 53.050 -0.202 0.000 1.010 561 N CB -1.468 36.916 38.487 -0.172 0.000 1.052 561 N HN 0.653 nan 8.380 nan 0.000 0.598 562 A N 0.749 123.469 122.820 -0.166 0.000 2.462 562 A HA 0.370 5.101 4.320 0.684 0.000 0.243 562 A C 1.174 178.743 177.584 -0.025 0.000 1.076 562 A CA 0.194 52.180 52.037 -0.085 0.000 0.773 562 A CB 0.305 19.240 19.000 -0.109 0.000 1.010 562 A HN 0.299 nan 8.150 nan 0.000 0.493 563 R N 1.280 121.791 120.500 0.019 0.000 2.468 563 R HA 0.339 5.090 4.340 0.684 0.000 0.280 563 R C 0.669 176.987 176.300 0.030 0.000 0.963 563 R CA 0.535 56.657 56.100 0.037 0.000 1.083 563 R CB 0.543 30.873 30.300 0.049 0.000 1.200 563 R HN 0.945 nan 8.270 nan 0.000 0.541 564 G N 0.724 109.507 108.800 -0.028 0.000 2.340 564 G HA2 0.336 4.706 3.960 0.684 0.000 0.299 564 G HA3 0.336 4.706 3.960 0.684 0.000 0.299 564 G C -1.729 172.899 174.900 -0.453 0.000 1.291 564 G CA -1.050 43.873 45.100 -0.296 0.000 0.841 564 G HN 0.184 nan 8.290 nan 0.000 0.500 565 R N -1.673 118.310 120.500 -0.862 0.000 2.716 565 R HA 0.606 5.356 4.340 0.684 0.000 0.271 565 R C -1.617 174.281 176.300 -0.671 0.000 1.028 565 R CA -1.085 54.670 56.100 -0.576 0.000 0.883 565 R CB 0.797 30.976 30.300 -0.203 0.000 1.250 565 R HN 0.467 nan 8.270 nan 0.000 0.465 566 Y N 0.597 120.877 120.300 -0.034 0.000 2.346 566 Y HA 0.405 5.366 4.550 0.684 0.000 0.330 566 Y C 0.745 176.649 175.900 0.007 0.000 1.178 566 Y CA -0.127 58.004 58.100 0.052 0.000 1.331 566 Y CB 1.376 39.909 38.460 0.121 0.000 1.253 566 Y HN 0.498 nan 8.280 nan 0.000 0.529 567 V N 0.363 120.373 119.914 0.161 0.000 3.007 567 V HA 0.548 5.079 4.120 0.684 0.000 0.311 567 V C -1.853 174.302 176.094 0.102 0.000 1.120 567 V CA -1.312 61.019 62.300 0.053 0.000 0.980 567 V CB 1.989 33.728 31.823 -0.141 0.000 1.033 567 V HN 0.603 nan 8.190 nan 0.000 0.429 568 Y N 4.098 124.349 120.300 -0.083 0.000 2.328 568 Y HA 0.749 5.709 4.550 0.684 0.000 0.337 568 Y C -0.711 175.082 175.900 -0.178 0.000 0.966 568 Y CA -1.274 56.768 58.100 -0.097 0.000 1.136 568 Y CB 1.583 39.992 38.460 -0.086 0.000 1.170 568 Y HN 0.770 nan 8.280 nan 0.000 0.470 569 L N 9.422 130.202 121.223 -0.737 0.000 2.257 569 L HA 0.360 5.110 4.340 0.684 0.000 0.290 569 L C -1.962 174.260 176.870 -1.079 0.000 1.044 569 L CA -1.852 52.556 54.840 -0.721 0.000 0.810 569 L CB 1.391 43.215 42.059 -0.392 0.000 1.193 569 L HN 0.557 nan 8.230 nan 0.000 0.425 570 P HA -0.060 nan 4.420 nan 0.000 0.237 570 P C -0.284 176.670 177.300 -0.576 0.000 1.178 570 P CA 0.763 63.310 63.100 -0.921 0.000 0.766 570 P CB 0.330 31.133 31.700 -1.495 0.000 0.876 571 E N -2.413 117.543 120.200 -0.407 0.000 2.447 571 E HA 0.253 5.013 4.350 0.684 0.000 0.279 571 E C -1.090 175.450 176.600 -0.100 0.000 1.053 571 E CA -1.105 55.200 56.400 -0.157 0.000 0.840 571 E CB 0.608 30.303 29.700 -0.008 0.000 1.409 571 E HN -0.194 nan 8.360 nan 0.000 0.461 572 E N 1.183 121.365 120.200 -0.032 0.000 2.414 572 E HA 0.119 4.880 4.350 0.684 0.000 0.263 572 E C -0.831 175.822 176.600 0.088 0.000 1.000 572 E CA 0.519 56.936 56.400 0.029 0.000 0.914 572 E CB 0.564 30.295 29.700 0.052 0.000 0.948 572 E HN 0.362 nan 8.360 nan 0.000 0.444 573 M N 3.015 122.711 119.600 0.160 0.000 2.575 573 M HA 0.332 5.223 4.480 0.684 0.000 0.284 573 M C -0.869 175.612 176.300 0.301 0.000 1.253 573 M CA -0.898 54.571 55.300 0.282 0.000 0.861 573 M CB 2.416 35.166 32.600 0.249 0.000 1.733 573 M HN 0.209 nan 8.290 nan 0.000 0.462 574 K N 1.661 122.222 120.400 0.269 0.000 2.284 574 K HA 0.293 5.023 4.320 0.684 0.000 0.287 574 K C -1.047 175.634 176.600 0.134 0.000 1.081 574 K CA -0.294 56.045 56.287 0.087 0.000 0.910 574 K CB 0.690 33.102 32.500 -0.147 0.000 1.088 574 K HN 0.409 nan 8.250 nan 0.000 0.478 575 F N 5.946 125.865 119.950 -0.052 0.000 2.502 575 F HA 0.155 5.093 4.527 0.684 0.000 0.371 575 F C -0.415 175.186 175.800 -0.332 0.000 1.083 575 F CA -0.714 57.097 58.000 -0.316 0.000 1.174 575 F CB 0.152 39.043 39.000 -0.183 0.000 1.096 575 F HN 0.292 nan 8.300 nan 0.000 0.545 576 I N 6.516 126.682 120.570 -0.673 0.000 2.493 576 I HA 0.397 4.977 4.170 0.684 0.000 0.298 576 I C -0.530 175.144 176.117 -0.738 0.000 0.998 576 I CA -0.930 59.991 61.300 -0.631 0.000 1.137 576 I CB 1.924 39.686 38.000 -0.396 0.000 1.310 576 I HN 0.525 nan 8.210 nan 0.000 0.445 577 K N 5.188 125.203 120.400 -0.642 0.000 2.443 577 K HA 0.472 5.203 4.320 0.684 0.000 0.252 577 K C -1.366 175.053 176.600 -0.302 0.000 0.933 577 K CA -0.589 55.458 56.287 -0.400 0.000 0.792 577 K CB 2.293 34.549 32.500 -0.406 0.000 1.185 577 K HN 0.168 nan 8.250 nan 0.000 0.425 578 F N 3.442 123.318 119.950 -0.124 0.000 2.444 578 F HA 0.207 5.145 4.527 0.685 0.000 0.360 578 F C 0.644 176.398 175.800 -0.077 0.000 1.106 578 F CA -0.259 57.691 58.000 -0.083 0.000 1.170 578 F CB 0.472 39.444 39.000 -0.047 0.000 1.113 578 F HN 0.177 nan 8.300 nan 0.000 0.521 579 M N 6.058 125.679 119.600 0.036 0.000 2.274 579 M HA 0.228 5.118 4.480 0.684 0.000 0.344 579 M C -1.292 175.024 176.300 0.028 0.000 1.161 579 M CA -2.801 52.501 55.300 0.004 0.000 1.126 579 M CB 0.813 33.387 32.600 -0.043 0.000 1.522 579 M HN 0.215 nan 8.290 nan 0.000 0.461 580 P HA -0.179 nan 4.420 nan 0.000 0.218 580 P C 0.437 177.744 177.300 0.012 0.000 1.146 580 P CA 1.503 64.610 63.100 0.011 0.000 0.813 580 P CB -0.152 31.549 31.700 0.001 0.000 0.778 581 D N -1.699 118.704 120.400 0.005 0.000 2.340 581 D HA 0.081 5.132 4.640 0.684 0.000 0.220 581 D C 1.451 177.755 176.300 0.006 0.000 1.039 581 D CA 0.552 54.553 54.000 0.001 0.000 0.866 581 D CB -0.756 40.039 40.800 -0.007 0.000 0.913 581 D HN 0.265 nan 8.370 nan 0.000 0.523 582 G N 0.204 109.017 108.800 0.021 0.000 2.195 582 G HA2 -0.288 4.083 3.960 0.684 0.000 0.246 582 G HA3 -0.288 4.083 3.960 0.684 0.000 0.246 582 G C 0.452 175.363 174.900 0.019 0.000 0.984 582 G CA 0.416 45.538 45.100 0.037 0.000 0.633 582 G HN 0.823 nan 8.290 nan 0.000 0.525 583 S N -0.333 115.357 115.700 -0.017 0.000 2.624 583 S HA 0.733 5.614 4.470 0.684 0.000 0.263 583 S C 0.114 174.643 174.600 -0.118 0.000 1.287 583 S CA -0.364 57.799 58.200 -0.060 0.000 0.990 583 S CB 1.577 64.737 63.200 -0.066 0.000 0.950 583 S HN 0.696 nan 8.310 nan 0.000 0.561 584 I N 2.215 122.670 120.570 -0.192 0.000 2.411 584 I HA 0.268 4.848 4.170 0.684 0.000 0.284 584 I C 0.284 176.228 176.117 -0.289 0.000 1.012 584 I CA -0.467 60.634 61.300 -0.332 0.000 1.119 584 I CB 1.880 39.605 38.000 -0.460 0.000 1.261 584 I HN 0.843 nan 8.210 nan 0.000 0.448 585 S N 4.597 120.115 115.700 -0.304 0.000 2.601 585 S HA 0.503 5.384 4.470 0.684 0.000 0.271 585 S C -0.420 173.976 174.600 -0.340 0.000 1.305 585 S CA -0.502 57.531 58.200 -0.279 0.000 1.022 585 S CB 1.892 64.936 63.200 -0.260 0.000 0.940 585 S HN 0.685 nan 8.310 nan 0.000 0.525 586 E N 0.080 120.122 120.200 -0.264 0.000 2.278 586 E HA 0.357 5.118 4.350 0.684 0.000 0.272 586 E C -1.685 174.818 176.600 -0.161 0.000 0.890 586 E CA -0.288 55.964 56.400 -0.247 0.000 0.770 586 E CB 1.603 31.176 29.700 -0.212 0.000 1.212 586 E HN 0.813 nan 8.360 nan 0.000 0.415 587 E N 3.789 123.923 120.200 -0.109 0.000 2.274 587 E HA 0.257 5.018 4.350 0.684 0.000 0.269 587 E C -1.329 175.293 176.600 0.036 0.000 0.891 587 E CA -0.740 55.660 56.400 0.001 0.000 0.784 587 E CB 1.765 31.527 29.700 0.105 0.000 1.225 587 E HN 0.260 nan 8.360 nan 0.000 0.412 588 V N 5.700 125.618 119.914 0.007 0.000 2.521 588 V HA 0.175 4.705 4.120 0.684 0.000 0.286 588 V C 0.191 176.311 176.094 0.043 0.000 1.034 588 V CA 0.274 62.596 62.300 0.038 0.000 1.045 588 V CB 0.366 32.212 31.823 0.039 0.000 0.974 588 V HN 0.583 nan 8.190 nan 0.000 0.480 589 L N 4.883 126.125 121.223 0.031 0.000 2.386 589 L HA 0.555 5.305 4.340 0.684 0.000 0.271 589 L C 0.235 177.091 176.870 -0.024 0.000 0.993 589 L CA -0.597 54.179 54.840 -0.105 0.000 0.819 589 L CB 2.265 44.083 42.059 -0.403 0.000 1.294 589 L HN 0.607 nan 8.230 nan 0.000 0.414 590 E N 1.820 122.063 120.200 0.072 0.000 2.342 590 E HA 0.139 4.900 4.350 0.684 0.000 0.257 590 E C -0.397 176.288 176.600 0.142 0.000 1.150 590 E CA -0.723 55.745 56.400 0.113 0.000 0.926 590 E CB 1.125 30.894 29.700 0.115 0.000 1.074 590 E HN 0.336 nan 8.360 nan 0.000 0.449 591 K N 0.503 120.918 120.400 0.025 0.000 2.550 591 K HA 0.099 4.830 4.320 0.684 0.000 0.280 591 K C -0.001 176.571 176.600 -0.048 0.000 0.987 591 K CA 0.913 57.151 56.287 -0.082 0.000 1.048 591 K CB -0.047 32.398 32.500 -0.092 0.000 0.879 591 K HN 0.691 nan 8.250 nan 0.000 0.491 592 G N 1.095 109.783 108.800 -0.186 0.000 2.346 592 G HA2 -0.046 4.324 3.960 0.684 0.000 0.294 592 G HA3 -0.046 4.324 3.960 0.684 0.000 0.294 592 G C -1.416 173.414 174.900 -0.117 0.000 1.294 592 G CA -0.652 44.388 45.100 -0.100 0.000 0.962 592 G HN 0.508 nan 8.290 nan 0.000 0.508 593 V N 2.147 122.001 119.914 -0.101 0.000 2.530 593 V HA 0.590 5.120 4.120 0.684 0.000 0.282 593 V C 0.116 176.003 176.094 -0.346 0.000 1.048 593 V CA -0.127 62.147 62.300 -0.044 0.000 0.997 593 V CB 1.031 32.859 31.823 0.008 0.000 0.987 593 V HN 0.736 nan 8.190 nan 0.000 0.477 594 H N 2.925 122.050 119.070 0.091 0.000 2.961 594 H HA 0.332 5.299 4.556 0.684 0.000 0.371 594 H C -1.580 173.831 175.328 0.140 0.000 1.190 594 H CA -0.540 55.555 56.048 0.078 0.000 1.138 594 H CB 2.338 32.082 29.762 -0.031 0.000 1.816 594 H HN 0.620 nan 8.280 nan 0.000 0.551 595 Y N 2.302 122.676 120.300 0.123 0.000 2.328 595 Y HA 0.380 5.340 4.550 0.685 0.000 0.337 595 Y C -0.493 175.352 175.900 -0.092 0.000 1.008 595 Y CA -0.648 57.413 58.100 -0.065 0.000 1.129 595 Y CB 0.836 39.189 38.460 -0.178 0.000 1.185 595 Y HN 0.380 nan 8.280 nan 0.000 0.476 596 V N 2.329 121.856 119.914 -0.645 0.000 2.555 596 V HA 0.520 5.050 4.120 0.684 0.000 0.302 596 V C -0.925 174.884 176.094 -0.476 0.000 1.038 596 V CA -1.023 60.970 62.300 -0.512 0.000 0.887 596 V CB 1.840 33.207 31.823 -0.760 0.000 0.991 596 V HN 0.678 nan 8.190 nan 0.000 0.434 597 D N 3.481 123.811 120.400 -0.116 0.000 2.316 597 D HA 0.484 5.535 4.640 0.684 0.000 0.245 597 D C -0.463 175.894 176.300 0.095 0.000 1.171 597 D CA 0.108 54.111 54.000 0.004 0.000 0.856 597 D CB 1.847 42.706 40.800 0.099 0.000 1.090 597 D HN 0.502 nan 8.370 nan 0.000 0.476 598 V N 2.026 121.963 119.914 0.039 0.000 2.380 598 V HA 0.476 5.006 4.120 0.684 0.000 0.286 598 V C 0.498 176.623 176.094 0.050 0.000 1.015 598 V CA -1.016 61.332 62.300 0.079 0.000 0.834 598 V CB 1.342 33.223 31.823 0.097 0.000 1.009 598 V HN 0.653 nan 8.190 nan 0.000 0.428 599 A N 3.981 126.828 122.820 0.045 0.000 2.346 599 A HA 0.543 5.273 4.320 0.684 0.000 0.252 599 A C 1.334 178.937 177.584 0.031 0.000 1.089 599 A CA -0.253 51.804 52.037 0.033 0.000 0.797 599 A CB 0.311 19.324 19.000 0.022 0.000 1.047 599 A HN 0.877 nan 8.150 nan 0.000 0.494 600 L N 0.252 121.489 121.223 0.023 0.000 2.089 600 L HA -0.226 4.525 4.340 0.684 0.000 0.213 600 L C 1.643 178.491 176.870 -0.037 0.000 1.079 600 L CA 2.007 56.852 54.840 0.007 0.000 0.758 600 L CB -0.389 41.667 42.059 -0.006 0.000 0.891 600 L HN 0.986 nan 8.230 nan 0.000 0.433 601 N N -0.877 117.799 118.700 -0.040 0.000 2.295 601 N HA 0.028 5.179 4.740 0.684 0.000 0.221 601 N C -0.374 175.125 175.510 -0.019 0.000 1.129 601 N CA -0.024 52.989 53.050 -0.062 0.000 0.836 601 N CB 0.080 38.528 38.487 -0.064 0.000 1.040 601 N HN 0.343 nan 8.380 nan 0.000 0.494 602 E N -0.296 119.909 120.200 0.009 0.000 2.212 602 E HA 0.491 5.251 4.350 0.684 0.000 0.268 602 E C -1.076 175.570 176.600 0.077 0.000 0.902 602 E CA -1.069 55.354 56.400 0.038 0.000 0.779 602 E CB 2.758 32.471 29.700 0.022 0.000 1.172 602 E HN -0.125 nan 8.360 nan 0.000 0.409 603 V N 4.155 124.147 119.914 0.129 0.000 2.357 603 V HA 0.388 4.919 4.120 0.684 0.000 0.284 603 V C -2.228 174.025 176.094 0.265 0.000 1.018 603 V CA -1.686 60.731 62.300 0.195 0.000 0.841 603 V CB 1.180 33.078 31.823 0.124 0.000 0.991 603 V HN 0.584 nan 8.190 nan 0.000 0.437 604 P HA 0.778 nan 4.420 nan 0.000 0.290 604 P C -1.410 175.989 177.300 0.165 0.000 1.283 604 P CA -0.668 62.508 63.100 0.126 0.000 0.869 604 P CB 2.503 34.313 31.700 0.184 0.000 1.100 605 L N -1.512 119.670 121.223 -0.069 0.000 2.765 605 L HA 0.709 5.459 4.340 0.684 0.000 0.263 605 L C -1.600 175.070 176.870 -0.332 0.000 1.068 605 L CA -0.912 53.889 54.840 -0.066 0.000 0.903 605 L CB 1.032 43.182 42.059 0.151 0.000 1.512 605 L HN 0.091 nan 8.230 nan 0.000 0.404 606 F N 0.908 120.919 119.950 0.101 0.000 2.529 606 F HA 0.715 5.652 4.527 0.683 0.000 0.320 606 F C -0.311 175.531 175.800 0.070 0.000 1.118 606 F CA -0.528 57.535 58.000 0.105 0.000 0.915 606 F CB 1.986 41.044 39.000 0.098 0.000 1.161 606 F HN 0.296 nan 8.300 nan 0.000 0.445 607 I N 3.730 124.431 120.570 0.218 0.000 2.321 607 I HA 0.372 4.952 4.170 0.684 0.000 0.291 607 I C 0.178 176.462 176.117 0.278 0.000 0.998 607 I CA -0.730 60.673 61.300 0.171 0.000 1.227 607 I CB 1.130 39.174 38.000 0.074 0.000 1.368 607 I HN 0.544 nan 8.210 nan 0.000 0.466 608 R N 3.419 124.051 120.500 0.221 0.000 2.698 608 R HA 0.056 4.806 4.340 0.684 0.000 0.266 608 R C 0.467 176.828 176.300 0.100 0.000 1.026 608 R CA -0.097 56.110 56.100 0.177 0.000 1.102 608 R CB 0.347 30.727 30.300 0.133 0.000 0.978 608 R HN 0.600 nan 8.270 nan 0.000 0.436 609 S N 1.065 116.685 115.700 -0.132 0.000 2.593 609 S HA 0.055 4.936 4.470 0.684 0.000 0.300 609 S C 1.207 175.489 174.600 -0.530 0.000 1.267 609 S CA 1.035 58.809 58.200 -0.710 0.000 1.065 609 S CB 0.021 62.976 63.200 -0.409 0.000 0.807 609 S HN 0.845 nan 8.310 nan 0.000 0.499 610 G N 3.716 112.051 108.800 -0.775 0.000 2.203 610 G HA2 -0.207 4.163 3.960 0.684 0.000 0.263 610 G HA3 -0.207 4.163 3.960 0.684 0.000 0.263 610 G C -0.040 174.861 174.900 0.001 0.000 1.012 610 G CA 0.563 45.534 45.100 -0.215 0.000 0.749 610 G HN 0.642 nan 8.290 nan 0.000 0.512 611 K N -0.805 119.656 120.400 0.101 0.000 2.352 611 K HA 0.858 5.588 4.320 0.684 0.000 0.240 611 K C 0.349 177.063 176.600 0.190 0.000 1.017 611 K CA -0.102 56.277 56.287 0.153 0.000 0.851 611 K CB 1.765 34.345 32.500 0.133 0.000 1.261 611 K HN 0.848 nan 8.250 nan 0.000 0.451 612 C N -1.181 118.190 119.300 0.119 0.000 3.288 612 C HA 0.858 5.728 4.460 0.684 0.000 0.318 612 C C -0.775 174.132 174.990 -0.139 0.000 1.356 612 C CA -1.095 57.936 59.018 0.022 0.000 1.359 612 C CB 0.425 28.194 27.740 0.049 0.000 1.688 612 C HN 0.861 nan 8.230 nan 0.000 0.467 613 I N -1.436 118.977 120.570 -0.262 0.000 2.769 613 I HA 0.851 5.432 4.170 0.684 0.000 0.298 613 I C -2.966 172.973 176.117 -0.296 0.000 1.128 613 I CA -2.347 58.636 61.300 -0.527 0.000 1.031 613 I CB 2.572 40.072 38.000 -0.834 0.000 1.235 613 I HN 0.548 nan 8.210 nan 0.000 0.423 614 P HA 0.312 nan 4.420 nan 0.000 0.288 614 P C -0.969 176.331 177.300 -0.000 0.000 1.267 614 P CA -0.398 62.672 63.100 -0.049 0.000 0.815 614 P CB 2.172 33.904 31.700 0.054 0.000 0.989 615 V N 2.711 122.644 119.914 0.033 0.000 2.483 615 V HA 0.517 5.047 4.120 0.684 0.000 0.297 615 V C 0.526 176.675 176.094 0.092 0.000 1.027 615 V CA -0.834 61.521 62.300 0.092 0.000 0.855 615 V CB 1.371 33.256 31.823 0.104 0.000 0.995 615 V HN 0.751 nan 8.190 nan 0.000 0.424 616 A N 4.119 127.004 122.820 0.109 0.000 2.287 616 A HA 0.668 5.399 4.320 0.684 0.000 0.273 616 A C 0.277 177.921 177.584 0.100 0.000 1.091 616 A CA -0.428 51.665 52.037 0.094 0.000 0.817 616 A CB 0.306 19.363 19.000 0.094 0.000 1.069 616 A HN 0.738 nan 8.150 nan 0.000 0.492 617 E N 0.260 120.508 120.200 0.080 0.000 2.404 617 E HA 0.357 5.117 4.350 0.684 0.000 0.261 617 E C 0.460 177.113 176.600 0.087 0.000 1.074 617 E CA 0.327 56.772 56.400 0.075 0.000 0.917 617 E CB 0.649 30.381 29.700 0.053 0.000 0.965 617 E HN 0.709 nan 8.360 nan 0.000 0.433 618 A N 1.253 124.122 122.820 0.081 0.000 2.520 618 A HA 0.460 5.191 4.320 0.684 0.000 0.245 618 A C -0.044 177.581 177.584 0.069 0.000 1.072 618 A CA 0.501 52.586 52.037 0.080 0.000 0.761 618 A CB 0.074 19.107 19.000 0.054 0.000 1.004 618 A HN 0.545 nan 8.150 nan 0.000 0.499 619 A N 1.792 124.665 122.820 0.088 0.000 2.556 619 A HA 0.671 5.401 4.320 0.684 0.000 0.294 619 A C 0.170 177.723 177.584 -0.052 0.000 1.091 619 A CA -0.525 51.547 52.037 0.058 0.000 0.704 619 A CB 0.870 19.931 19.000 0.102 0.000 1.300 619 A HN 0.782 nan 8.150 nan 0.000 0.406 620 E N -0.571 119.585 120.200 -0.073 0.000 2.479 620 E HA 0.139 4.900 4.350 0.684 0.000 0.193 620 E C 0.063 176.552 176.600 -0.184 0.000 1.049 620 E CA 0.650 56.929 56.400 -0.201 0.000 0.870 620 E CB 0.033 29.691 29.700 -0.071 0.000 0.944 620 E HN 0.734 nan 8.360 nan 0.000 0.492 621 C N -3.800 115.518 119.300 0.030 0.000 3.239 621 C HA 0.339 5.209 4.460 0.684 0.000 0.317 621 C C 1.718 176.914 174.990 0.344 0.000 1.310 621 C CA -1.026 58.139 59.018 0.245 0.000 1.371 621 C CB 0.751 28.555 27.740 0.107 0.000 1.714 621 C HN -0.036 nan 8.230 nan 0.000 0.473 622 V N 1.551 121.661 119.914 0.328 0.000 2.324 622 V HA -0.235 4.295 4.120 0.684 0.000 0.250 622 V C 2.782 178.920 176.094 0.072 0.000 1.060 622 V CA 2.629 65.011 62.300 0.137 0.000 1.042 622 V CB -0.729 31.125 31.823 0.052 0.000 0.650 622 V HN 1.045 nan 8.190 nan 0.000 0.450 623 K N -0.312 120.123 120.400 0.059 0.000 2.147 623 K HA -0.215 4.515 4.320 0.684 0.000 0.205 623 K C 1.383 177.999 176.600 0.027 0.000 1.049 623 K CA 1.795 58.093 56.287 0.019 0.000 0.936 623 K CB -0.134 32.365 32.500 -0.001 0.000 0.722 623 K HN 0.437 nan 8.250 nan 0.000 0.446 624 D N 0.371 120.802 120.400 0.052 0.000 2.340 624 D HA 0.094 5.145 4.640 0.684 0.000 0.220 624 D C 0.064 176.401 176.300 0.061 0.000 1.039 624 D CA 0.174 54.202 54.000 0.047 0.000 0.866 624 D CB 0.112 40.940 40.800 0.046 0.000 0.913 624 D HN 0.186 nan 8.370 nan 0.000 0.523 625 I N 1.423 122.039 120.570 0.077 0.000 2.587 625 I HA -0.070 4.511 4.170 0.684 0.000 0.284 625 I C 0.602 176.749 176.117 0.051 0.000 1.134 625 I CA 0.010 61.358 61.300 0.080 0.000 1.410 625 I CB 0.400 38.450 38.000 0.084 0.000 1.392 625 I HN -0.204 nan 8.210 nan 0.000 0.545 626 D N 5.711 126.142 120.400 0.052 0.000 2.365 626 D HA 0.057 5.107 4.640 0.684 0.000 0.237 626 D C 0.996 177.323 176.300 0.045 0.000 1.190 626 D CA -0.267 53.757 54.000 0.040 0.000 0.867 626 D CB 0.902 41.724 40.800 0.036 0.000 1.050 626 D HN 0.637 nan 8.370 nan 0.000 0.491 627 T N 0.275 114.853 114.554 0.040 0.000 3.105 627 T HA 0.037 4.798 4.350 0.684 0.000 0.253 627 T C 1.303 176.029 174.700 0.044 0.000 1.047 627 T CA -0.127 62.001 62.100 0.048 0.000 0.944 627 T CB 0.308 69.204 68.868 0.047 0.000 1.016 627 T HN 0.297 nan 8.240 nan 0.000 0.544 628 E N 2.677 122.897 120.200 0.034 0.000 2.047 628 E HA -0.066 4.695 4.350 0.684 0.000 0.191 628 E C 0.764 177.384 176.600 0.033 0.000 0.987 628 E CA 1.126 57.544 56.400 0.029 0.000 0.799 628 E CB -0.046 29.667 29.700 0.021 0.000 0.752 628 E HN 0.362 nan 8.360 nan 0.000 0.449 629 N N 0.496 119.216 118.700 0.033 0.000 2.723 629 N HA 0.191 5.342 4.740 0.684 0.000 0.290 629 N C -1.147 174.385 175.510 0.036 0.000 1.882 629 N CA -0.150 52.920 53.050 0.033 0.000 0.851 629 N CB 0.459 38.961 38.487 0.025 0.000 1.234 629 N HN 0.181 nan 8.380 nan 0.000 0.491 630 M N 0.311 119.938 119.600 0.046 0.000 2.248 630 M HA 0.057 4.947 4.480 0.684 0.000 0.337 630 M C 1.010 177.332 176.300 0.036 0.000 1.121 630 M CA 0.323 55.651 55.300 0.048 0.000 1.155 630 M CB 0.770 33.409 32.600 0.064 0.000 1.514 630 M HN 0.170 nan 8.290 nan 0.000 0.452 631 Q N 2.600 122.415 119.800 0.025 0.000 2.364 631 Q HA 0.324 5.075 4.340 0.684 0.000 0.267 631 Q C -1.622 174.375 176.000 -0.005 0.000 0.999 631 Q CA -0.022 55.784 55.803 0.005 0.000 0.886 631 Q CB 0.660 29.394 28.738 -0.007 0.000 1.243 631 Q HN 0.614 nan 8.270 nan 0.000 0.415 632 L N 4.586 125.800 121.223 -0.014 0.000 2.307 632 L HA 0.483 5.233 4.340 0.684 0.000 0.284 632 L C -0.589 176.245 176.870 -0.060 0.000 1.023 632 L CA -0.828 53.995 54.840 -0.029 0.000 0.810 632 L CB 1.439 43.500 42.059 0.004 0.000 1.231 632 L HN 0.595 nan 8.230 nan 0.000 0.423 633 I N 2.225 122.738 120.570 -0.095 0.000 2.465 633 I HA 0.822 5.402 4.170 0.684 0.000 0.291 633 I C 0.567 176.609 176.117 -0.126 0.000 1.014 633 I CA -0.226 60.995 61.300 -0.132 0.000 1.093 633 I CB 1.062 38.956 38.000 -0.176 0.000 1.267 633 I HN 0.819 nan 8.210 nan 0.000 0.431 634 G N 5.740 114.451 108.800 -0.148 0.000 2.225 634 G HA2 -0.071 4.299 3.960 0.684 0.000 0.203 634 G HA3 -0.071 4.299 3.960 0.684 0.000 0.203 634 G C -1.695 173.089 174.900 -0.193 0.000 1.335 634 G CA -0.771 44.246 45.100 -0.138 0.000 1.183 634 G HN 0.296 nan 8.290 nan 0.000 0.488 635 Y N 2.548 122.844 120.300 -0.007 0.000 2.326 635 Y HA 0.505 5.465 4.550 0.683 0.000 0.337 635 Y C 1.120 177.026 175.900 0.010 0.000 1.023 635 Y CA -0.336 57.767 58.100 0.005 0.000 1.143 635 Y CB 1.152 39.623 38.460 0.018 0.000 1.183 635 Y HN 0.422 nan 8.280 nan 0.000 0.485 636 E N 1.649 121.919 120.200 0.117 0.000 2.442 636 E HA 0.101 4.862 4.350 0.684 0.000 0.262 636 E C 0.947 177.609 176.600 0.102 0.000 1.004 636 E CA 1.136 57.585 56.400 0.082 0.000 0.928 636 E CB 0.391 30.122 29.700 0.050 0.000 0.937 636 E HN 1.020 nan 8.360 nan 0.000 0.446 637 G N 2.397 111.243 108.800 0.076 0.000 2.205 637 G HA2 -0.341 4.029 3.960 0.684 0.000 0.261 637 G HA3 -0.341 4.029 3.960 0.684 0.000 0.261 637 G C 0.406 175.350 174.900 0.074 0.000 0.980 637 G CA 0.493 45.633 45.100 0.067 0.000 0.632 637 G HN 0.688 nan 8.290 nan 0.000 0.533 638 S N -0.112 115.646 115.700 0.097 0.000 2.645 638 S HA 0.799 5.680 4.470 0.684 0.000 0.266 638 S C 0.284 174.947 174.600 0.105 0.000 1.258 638 S CA 0.722 58.983 58.200 0.101 0.000 0.990 638 S CB 1.936 65.214 63.200 0.131 0.000 0.967 638 S HN 1.792 nan 8.310 nan 0.000 0.556 639 S N 0.106 115.876 115.700 0.116 0.000 2.632 639 S HA 0.694 5.574 4.470 0.684 0.000 0.289 639 S C -1.494 173.232 174.600 0.210 0.000 1.115 639 S CA -0.802 57.479 58.200 0.135 0.000 0.889 639 S CB 1.102 64.355 63.200 0.089 0.000 1.116 639 S HN 0.943 nan 8.310 nan 0.000 0.486 640 Y N 0.374 120.721 120.300 0.079 0.000 2.442 640 Y HA 0.561 5.521 4.550 0.683 0.000 0.344 640 Y C -0.879 175.087 175.900 0.110 0.000 0.976 640 Y CA -0.439 57.723 58.100 0.103 0.000 1.040 640 Y CB 2.107 40.638 38.460 0.118 0.000 1.228 640 Y HN 0.782 nan 8.280 nan 0.000 0.451 641 T N 7.663 121.834 114.554 -0.639 0.000 2.727 641 T HA 0.301 5.062 4.350 0.684 0.000 0.298 641 T C -0.989 173.307 174.700 -0.673 0.000 0.942 641 T CA -0.313 61.534 62.100 -0.422 0.000 0.997 641 T CB 0.158 68.919 68.868 -0.177 0.000 0.917 641 T HN 0.514 nan 8.240 nan 0.000 0.487 642 L N 5.637 126.735 121.223 -0.208 0.000 2.260 642 L HA 0.434 5.185 4.340 0.684 0.000 0.289 642 L C -0.728 176.132 176.870 -0.017 0.000 1.057 642 L CA -0.844 54.015 54.840 0.031 0.000 0.811 642 L CB 0.053 42.235 42.059 0.204 0.000 1.184 642 L HN 0.638 nan 8.230 nan 0.000 0.429 643 Y N 5.464 125.654 120.300 -0.183 0.000 2.336 643 Y HA 0.489 5.448 4.550 0.681 0.000 0.335 643 Y C -0.258 175.537 175.900 -0.175 0.000 1.046 643 Y CA -0.126 57.743 58.100 -0.385 0.000 1.198 643 Y CB 0.617 38.760 38.460 -0.529 0.000 1.182 643 Y HN 0.757 nan 8.280 nan 0.000 0.502 644 E N 4.329 124.223 120.200 -0.510 0.000 2.343 644 E HA 0.417 5.178 4.350 0.684 0.000 0.278 644 E C -1.891 174.485 176.600 -0.374 0.000 0.910 644 E CA -0.993 55.284 56.400 -0.204 0.000 0.757 644 E CB 2.147 31.846 29.700 -0.001 0.000 1.218 644 E HN 0.587 nan 8.360 nan 0.000 0.435 645 D N 1.054 121.413 120.400 -0.069 0.000 2.801 645 D HA 0.127 5.177 4.640 0.684 0.000 0.277 645 D C 0.373 176.696 176.300 0.040 0.000 1.125 645 D CA -0.423 53.557 54.000 -0.034 0.000 1.102 645 D CB -0.063 40.783 40.800 0.076 0.000 1.400 645 D HN 0.441 nan 8.370 nan 0.000 0.601 646 D N -1.486 118.944 120.400 0.050 0.000 2.312 646 D HA 0.084 5.135 4.640 0.684 0.000 0.211 646 D C 1.625 177.916 176.300 -0.014 0.000 0.964 646 D CA 1.244 55.260 54.000 0.028 0.000 0.877 646 D CB -0.470 40.375 40.800 0.075 0.000 0.924 646 D HN 0.896 nan 8.370 nan 0.000 0.515 647 G N 0.147 108.959 108.800 0.019 0.000 2.179 647 G HA2 -0.305 4.066 3.960 0.684 0.000 0.260 647 G HA3 -0.305 4.066 3.960 0.684 0.000 0.260 647 G C 0.928 175.771 174.900 -0.095 0.000 0.977 647 G CA 0.600 45.658 45.100 -0.069 0.000 0.641 647 G HN 0.485 nan 8.290 nan 0.000 0.533 648 I N -1.290 119.198 120.570 -0.137 0.000 4.033 648 I HA 0.284 4.864 4.170 0.684 0.000 0.296 648 I C 1.450 177.278 176.117 -0.482 0.000 1.210 648 I CA -0.069 61.014 61.300 -0.360 0.000 1.341 648 I CB 0.124 37.811 38.000 -0.522 0.000 1.369 648 I HN 0.200 nan 8.210 nan 0.000 0.453 649 H N 0.645 119.680 119.070 -0.059 0.000 2.889 649 H HA 0.371 5.336 4.556 0.681 0.000 0.279 649 H C -0.131 175.099 175.328 -0.163 0.000 1.553 649 H CA -0.575 55.413 56.048 -0.100 0.000 1.593 649 H CB 0.643 30.347 29.762 -0.097 0.000 1.718 649 H HN -0.161 nan 8.280 nan 0.000 0.901 650 K N 0.492 120.788 120.400 -0.173 0.000 2.896 650 K HA 0.089 4.819 4.320 0.684 0.000 0.210 650 K C -0.668 175.418 176.600 -0.857 0.000 1.116 650 K CA -0.029 55.794 56.287 -0.772 0.000 1.050 650 K CB 0.501 32.666 32.500 -0.559 0.000 0.812 650 K HN 0.385 nan 8.250 nan 0.000 0.462 651 D N 0.416 120.585 120.400 -0.386 0.000 2.845 651 D HA 0.008 5.058 4.640 0.684 0.000 0.235 651 D C 0.299 176.594 176.300 -0.009 0.000 1.158 651 D CA -0.131 53.768 54.000 -0.169 0.000 0.990 651 D CB 0.105 40.867 40.800 -0.063 0.000 1.094 651 D HN 0.136 nan 8.370 nan 0.000 0.486 652 Y N -0.250 120.118 120.300 0.114 0.000 2.395 652 Y HA 0.056 5.004 4.550 0.662 0.000 0.293 652 Y C 1.292 177.317 175.900 0.209 0.000 1.123 652 Y CA 0.264 58.474 58.100 0.185 0.000 1.227 652 Y CB -0.034 38.499 38.460 0.122 0.000 1.012 652 Y HN 0.178 nan 8.280 nan 0.000 0.552 653 D N 0.237 120.798 120.400 0.268 0.000 2.538 653 D HA 0.039 5.089 4.640 0.684 0.000 0.234 653 D C 0.080 176.478 176.300 0.163 0.000 1.191 653 D CA 0.200 54.329 54.000 0.215 0.000 0.828 653 D CB -0.026 40.854 40.800 0.132 0.000 0.981 653 D HN 0.041 nan 8.370 nan 0.000 0.490 654 K N 1.166 121.663 120.400 0.161 0.000 2.174 654 K HA 0.089 4.820 4.320 0.684 0.000 0.275 654 K C 1.503 178.196 176.600 0.154 0.000 1.015 654 K CA -0.371 55.976 56.287 0.101 0.000 0.933 654 K CB 2.021 34.544 32.500 0.039 0.000 1.025 654 K HN -0.036 nan 8.250 nan 0.000 0.463 655 K N 2.035 122.497 120.400 0.104 0.000 2.288 655 K HA -0.139 4.592 4.320 0.684 0.000 0.201 655 K C 0.875 177.545 176.600 0.117 0.000 1.048 655 K CA 1.424 57.782 56.287 0.118 0.000 0.956 655 K CB 0.216 32.741 32.500 0.042 0.000 0.746 655 K HN 0.464 nan 8.250 nan 0.000 0.461 656 E N 1.169 121.398 120.200 0.049 0.000 2.333 656 E HA -0.069 4.691 4.350 0.684 0.000 0.198 656 E C 1.287 177.850 176.600 -0.062 0.000 1.007 656 E CA 0.649 57.050 56.400 0.002 0.000 0.845 656 E CB -0.027 29.663 29.700 -0.018 0.000 0.766 656 E HN 0.359 nan 8.360 nan 0.000 0.507 657 N N -0.716 117.919 118.700 -0.108 0.000 2.396 657 N HA -0.087 5.063 4.740 0.684 0.000 0.180 657 N C -0.569 174.590 175.510 -0.585 0.000 1.028 657 N CA 0.680 53.444 53.050 -0.477 0.000 0.893 657 N CB 0.132 38.173 38.487 -0.743 0.000 0.967 657 N HN 0.198 nan 8.380 nan 0.000 0.440 658 Y N 0.025 120.232 120.300 -0.154 0.000 2.341 658 Y HA 0.457 5.418 4.550 0.684 0.000 0.337 658 Y C 0.408 176.273 175.900 -0.059 0.000 1.014 658 Y CA -0.866 57.184 58.100 -0.083 0.000 1.111 658 Y CB 1.492 39.929 38.460 -0.038 0.000 1.194 658 Y HN -0.300 nan 8.280 nan 0.000 0.462 659 R N 1.940 122.485 120.500 0.075 0.000 2.538 659 R HA 0.652 5.402 4.340 0.684 0.000 0.292 659 R C -2.045 174.289 176.300 0.056 0.000 1.008 659 R CA -0.701 55.432 56.100 0.055 0.000 0.896 659 R CB 1.469 31.789 30.300 0.034 0.000 1.187 659 R HN 0.560 nan 8.270 nan 0.000 0.440 660 V N 6.520 126.465 119.914 0.050 0.000 2.385 660 V HA 0.298 4.828 4.120 0.684 0.000 0.269 660 V C -0.009 176.126 176.094 0.069 0.000 1.043 660 V CA -0.405 61.922 62.300 0.045 0.000 0.906 660 V CB 1.068 32.910 31.823 0.032 0.000 0.995 660 V HN 0.593 nan 8.190 nan 0.000 0.467 661 L N 4.842 126.129 121.223 0.106 0.000 2.295 661 L HA 0.610 5.360 4.340 0.684 0.000 0.285 661 L C 0.173 177.114 176.870 0.119 0.000 1.035 661 L CA -0.176 54.739 54.840 0.125 0.000 0.806 661 L CB 1.735 43.905 42.059 0.185 0.000 1.214 661 L HN 0.511 nan 8.230 nan 0.000 0.426 662 T N 2.432 117.038 114.554 0.088 0.000 2.812 662 T HA 0.281 5.042 4.350 0.684 0.000 0.282 662 T C -0.075 174.665 174.700 0.067 0.000 0.990 662 T CA -0.661 61.486 62.100 0.078 0.000 0.960 662 T CB 2.005 70.908 68.868 0.058 0.000 0.948 662 T HN 0.449 nan 8.240 nan 0.000 0.438 663 K N 0.000 120.441 120.400 0.069 0.000 2.780 663 K HA 0.000 4.730 4.320 0.684 0.000 0.191 663 K CA 0.000 56.317 56.287 0.050 0.000 0.838 663 K CB 0.000 32.529 32.500 0.049 0.000 1.064 663 K HN 0.000 nan 8.250 nan 0.000 0.543