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 3n04_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXIRKYRYGA PFDTEALTEK IETAEEAFPY GEISQKEGFA FTYIXDEDDI DATA SEQUENCE VYGLGESNRG INKRGYCYIS NCTDDPIHTE DKRSLYGAHN FIIVSGKTTF DATA SEQUENCE GLFFDYPSKL TFDIGYTRXD TLKVSCENAD LDIYVIEGEN AYDIVKQFRR DATA SEQUENCE VIGRSYIPPK FAFGFGQSRW GYTTKEDFRA VAKGYRENHI PIDXIYXDID DATA SEQUENCE YXQDFKDFTV NEKNFPDFPE FVKEXKDQEL RLIPIIDAGV KVEKGYEVYE DATA SEQUENCE EGVKNNYFCK REDGSDFVAA VWPGDTHFPD XLNPEARKWF GDKYRFLIDQ DATA SEQUENCE GIEGFWNDXN EPAIFYSSEG LAEAKEFAGE FAKDTEGKIH PWAXQAKXKD DATA SEQUENCE IVNSPEDYKR FYHNVNGKKI RHDKVHNLFG YNXTRAAGEA FERIDPEKRF DATA SEQUENCE LXFSRSSYIG XHRYGGIWXG DNKSWWSHIL LNLKXLPSLN XCGFXYTGAD DATA SEQUENCE LGGFGDDTTR DLLLRFLALG VFTPLXRDHA AEGTREQECY QFENIEDFRS DATA SEQUENCE VINARYRLVP YLYSEYXKAA LNDDXYFKPL GFVYPDDKXA IRVEDQLXLG DATA SEQUENCE NEIXIAPVYE QNARGRYVYL PEEXKFIKFX PDGSISEEVL EKGVHYVDVA DATA SEQUENCE LNEVPLFIRS GKCIPVAEAA ECVKDIDTEN XQLIGYEGSS 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 0.020 0.000 1.274 0 A CA 0.000 52.041 52.037 0.007 0.000 0.836 0 A CB 0.000 19.001 19.000 0.001 0.000 0.831 3 R N 3.649 124.204 120.500 0.093 0.000 2.740 3 R HA 0.616 4.954 4.340 -0.004 0.000 0.282 3 R C -0.903 175.322 176.300 -0.126 0.000 0.969 3 R CA -1.031 55.025 56.100 -0.073 0.000 0.918 3 R CB 3.053 33.250 30.300 -0.171 0.000 1.175 3 R HN 0.423 nan 8.270 nan 0.000 0.464 4 K N 2.659 122.843 120.400 -0.360 0.000 2.274 4 K HA 0.292 4.609 4.320 -0.004 0.000 0.262 4 K C -1.463 174.776 176.600 -0.602 0.000 0.961 4 K CA -0.505 55.483 56.287 -0.499 0.000 0.833 4 K CB 0.877 33.057 32.500 -0.533 0.000 1.102 4 K HN 0.511 nan 8.250 nan 0.000 0.436 5 Y N 2.833 123.023 120.300 -0.184 0.000 2.331 5 Y HA 0.326 4.874 4.550 -0.004 0.000 0.338 5 Y C 0.181 175.926 175.900 -0.259 0.000 0.976 5 Y CA -0.798 57.222 58.100 -0.133 0.000 1.137 5 Y CB 1.508 40.070 38.460 0.170 0.000 1.172 5 Y HN 0.468 nan 8.280 nan 0.000 0.478 6 R N 3.058 123.384 120.500 -0.289 0.000 2.346 6 R HA 0.480 4.818 4.340 -0.004 0.000 0.311 6 R C -1.959 174.041 176.300 -0.500 0.000 0.983 6 R CA -0.534 55.404 56.100 -0.270 0.000 0.880 6 R CB 0.622 30.818 30.300 -0.172 0.000 1.100 6 R HN 0.653 nan 8.270 nan 0.000 0.453 7 Y N 3.615 123.913 120.300 -0.004 0.000 2.341 7 Y HA 0.427 4.974 4.550 -0.004 0.000 0.338 7 Y C 1.128 177.027 175.900 -0.001 0.000 0.965 7 Y CA 0.387 58.487 58.100 0.001 0.000 1.108 7 Y CB 2.151 40.571 38.460 -0.067 0.000 1.180 7 Y HN 1.026 nan 8.280 nan 0.000 0.458 8 G N 1.988 110.873 108.800 0.143 0.000 2.596 8 G HA2 -0.129 3.828 3.960 -0.004 0.000 0.295 8 G HA3 -0.129 3.828 3.960 -0.004 0.000 0.295 8 G C -0.259 174.684 174.900 0.071 0.000 1.240 8 G CA -0.014 45.149 45.100 0.104 0.000 0.985 8 G HN 1.319 nan 8.290 nan 0.000 0.555 9 A N 1.731 124.600 122.820 0.080 0.000 2.802 9 A HA 0.733 5.050 4.320 -0.004 0.000 0.344 9 A C -1.850 175.792 177.584 0.095 0.000 1.215 9 A CA -0.481 51.597 52.037 0.070 0.000 0.821 9 A CB 0.898 19.936 19.000 0.063 0.000 1.099 9 A HN 0.653 nan 8.150 nan 0.000 0.479 10 P HA 0.180 nan 4.420 nan 0.000 0.275 10 P C -0.363 177.024 177.300 0.145 0.000 1.228 10 P CA -0.129 63.055 63.100 0.140 0.000 0.786 10 P CB 0.492 32.269 31.700 0.128 0.000 0.927 11 F N 2.180 122.151 119.950 0.034 0.000 2.484 11 F HA 0.075 4.599 4.527 -0.004 0.000 0.360 11 F C 0.824 176.644 175.800 0.033 0.000 1.101 11 F CA 0.005 58.010 58.000 0.009 0.000 1.251 11 F CB 0.309 39.283 39.000 -0.044 0.000 1.132 11 F HN 0.201 nan 8.300 nan 0.000 0.570 12 D N 4.051 124.143 120.400 -0.513 0.000 2.352 12 D HA 0.031 4.669 4.640 -0.004 0.000 0.245 12 D C 1.132 177.384 176.300 -0.079 0.000 1.224 12 D CA 0.258 54.125 54.000 -0.221 0.000 0.879 12 D CB 0.983 41.639 40.800 -0.241 0.000 1.057 12 D HN 0.708 nan 8.370 nan 0.000 0.491 13 T N 0.535 115.219 114.554 0.217 0.000 3.043 13 T HA -0.025 4.322 4.350 -0.004 0.000 0.263 13 T C 0.733 175.650 174.700 0.362 0.000 1.094 13 T CA 0.327 62.628 62.100 0.335 0.000 1.127 13 T CB -0.236 68.879 68.868 0.411 0.000 0.905 13 T HN 0.632 nan 8.240 nan 0.000 0.490 14 E N -0.081 120.296 120.200 0.294 0.000 2.868 14 E HA -0.252 4.095 4.350 -0.004 0.000 0.278 14 E C 1.199 178.032 176.600 0.388 0.000 1.009 14 E CA 0.177 56.747 56.400 0.282 0.000 0.856 14 E CB -1.728 28.099 29.700 0.212 0.000 1.428 14 E HN 0.704 nan 8.360 nan 0.000 0.423 15 A N -0.085 123.009 122.820 0.455 0.000 1.873 15 A HA 0.008 4.325 4.320 -0.004 0.000 0.215 15 A C 1.027 178.694 177.584 0.139 0.000 1.186 15 A CA 0.931 53.200 52.037 0.387 0.000 0.616 15 A CB 0.102 19.468 19.000 0.611 0.000 0.823 15 A HN 0.154 nan 8.150 nan 0.000 0.442 16 L N 0.013 121.301 121.223 0.110 0.000 2.350 16 L HA 0.253 4.591 4.340 -0.004 0.000 0.275 16 L C 1.772 178.640 176.870 -0.003 0.000 1.099 16 L CA 0.815 55.621 54.840 -0.057 0.000 0.808 16 L CB 1.556 43.548 42.059 -0.112 0.000 1.149 16 L HN 0.422 nan 8.230 nan 0.000 0.442 17 T N -2.012 112.507 114.554 -0.059 0.000 3.051 17 T HA 0.087 4.434 4.350 -0.004 0.000 0.255 17 T C 0.632 175.315 174.700 -0.028 0.000 1.085 17 T CA -0.090 61.993 62.100 -0.029 0.000 1.109 17 T CB -0.044 68.793 68.868 -0.051 0.000 0.921 17 T HN 0.390 nan 8.240 nan 0.000 0.488 18 E N 1.843 122.011 120.200 -0.053 0.000 2.229 18 E HA 0.396 4.744 4.350 -0.004 0.000 0.283 18 E C -0.451 176.159 176.600 0.017 0.000 1.030 18 E CA -0.589 55.791 56.400 -0.032 0.000 0.836 18 E CB 0.904 30.567 29.700 -0.062 0.000 1.068 18 E HN 0.130 nan 8.360 nan 0.000 0.401 19 K N 5.468 125.885 120.400 0.029 0.000 2.316 19 K HA 0.197 4.514 4.320 -0.004 0.000 0.289 19 K C -0.951 175.688 176.600 0.065 0.000 1.070 19 K CA -0.196 56.124 56.287 0.055 0.000 0.928 19 K CB 0.207 32.727 32.500 0.034 0.000 1.039 19 K HN 0.450 nan 8.250 nan 0.000 0.480 20 I N 3.271 123.912 120.570 0.118 0.000 2.441 20 I HA 0.276 4.444 4.170 -0.004 0.000 0.295 20 I C 0.492 176.636 176.117 0.044 0.000 0.994 20 I CA -0.800 60.564 61.300 0.107 0.000 1.144 20 I CB 1.494 39.632 38.000 0.230 0.000 1.314 20 I HN 0.744 nan 8.210 nan 0.000 0.445 21 E N 3.274 123.470 120.200 -0.007 0.000 2.383 21 E HA 0.139 4.486 4.350 -0.004 0.000 0.264 21 E C -0.556 175.978 176.600 -0.109 0.000 1.050 21 E CA -0.312 56.059 56.400 -0.048 0.000 0.896 21 E CB 0.927 30.598 29.700 -0.050 0.000 0.982 21 E HN 0.516 nan 8.360 nan 0.000 0.424 22 T N 2.724 117.204 114.554 -0.123 0.000 2.817 22 T HA 0.239 4.587 4.350 -0.004 0.000 0.295 22 T C 0.006 174.574 174.700 -0.220 0.000 0.958 22 T CA -0.235 61.753 62.100 -0.187 0.000 1.157 22 T CB 0.806 69.589 68.868 -0.141 0.000 0.898 22 T HN 0.519 nan 8.240 nan 0.000 0.536 23 A N 3.189 125.786 122.820 -0.371 0.000 2.386 23 A HA 0.358 4.675 4.320 -0.004 0.000 0.248 23 A C 1.125 178.579 177.584 -0.217 0.000 1.082 23 A CA -0.465 51.342 52.037 -0.384 0.000 0.789 23 A CB 0.288 18.808 19.000 -0.800 0.000 1.025 23 A HN 0.775 nan 8.150 nan 0.000 0.490 24 E N 0.117 120.253 120.200 -0.106 0.000 2.447 24 E HA 0.025 4.372 4.350 -0.004 0.000 0.204 24 E C 0.531 177.156 176.600 0.042 0.000 0.977 24 E CA 0.177 56.559 56.400 -0.029 0.000 0.950 24 E CB 0.163 29.845 29.700 -0.029 0.000 0.975 24 E HN 0.863 nan 8.360 nan 0.000 0.496 25 E N 0.875 121.124 120.200 0.081 0.000 2.322 25 E HA 0.419 4.766 4.350 -0.004 0.000 0.257 25 E C 0.012 176.728 176.600 0.193 0.000 1.155 25 E CA -0.599 55.868 56.400 0.112 0.000 0.936 25 E CB 0.919 30.663 29.700 0.072 0.000 1.130 25 E HN -0.137 nan 8.360 nan 0.000 0.465 26 A N 1.081 123.966 122.820 0.108 0.000 2.520 26 A HA 0.103 4.420 4.320 -0.004 0.000 0.235 26 A C -0.219 177.373 177.584 0.012 0.000 1.065 26 A CA -0.332 51.759 52.037 0.091 0.000 0.764 26 A CB -0.402 18.626 19.000 0.048 0.000 1.002 26 A HN 0.539 nan 8.150 nan 0.000 0.502 27 F N 4.023 123.879 119.950 -0.156 0.000 2.578 27 F HA 0.239 4.764 4.527 -0.004 0.000 0.381 27 F C -0.839 174.772 175.800 -0.315 0.000 1.069 27 F CA -1.073 56.676 58.000 -0.417 0.000 1.231 27 F CB 0.908 39.772 39.000 -0.226 0.000 1.086 27 F HN 0.470 nan 8.300 nan 0.000 0.564 28 P HA -0.053 nan 4.420 nan 0.000 0.231 28 P C -1.111 175.675 177.300 -0.857 0.000 1.168 28 P CA 1.089 63.726 63.100 -0.772 0.000 0.779 28 P CB 0.209 31.344 31.700 -0.941 0.000 0.844 29 Y N -0.575 119.602 120.300 -0.205 0.000 2.406 29 Y HA 0.507 5.055 4.550 -0.004 0.000 0.340 29 Y C 1.332 177.504 175.900 0.454 0.000 0.975 29 Y CA -0.097 58.000 58.100 -0.004 0.000 1.056 29 Y CB 1.669 39.781 38.460 -0.579 0.000 1.210 29 Y HN 0.126 nan 8.280 nan 0.000 0.448 30 G N 2.497 111.642 108.800 0.576 0.000 2.539 30 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.256 30 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.256 30 G C -0.719 174.319 174.900 0.230 0.000 1.233 30 G CA -0.225 45.127 45.100 0.420 0.000 0.936 30 G HN 0.618 nan 8.290 nan 0.000 0.571 31 E N -0.486 119.757 120.200 0.072 0.000 2.272 31 E HA 0.533 4.880 4.350 -0.004 0.000 0.269 31 E C -0.579 175.969 176.600 -0.087 0.000 0.877 31 E CA -0.953 55.447 56.400 -0.001 0.000 0.755 31 E CB 1.869 31.531 29.700 -0.062 0.000 1.192 31 E HN 0.394 nan 8.360 nan 0.000 0.422 32 I N 1.810 122.311 120.570 -0.115 0.000 2.392 32 I HA 0.338 4.505 4.170 -0.004 0.000 0.295 32 I C 0.053 175.997 176.117 -0.289 0.000 0.985 32 I CA -0.320 60.797 61.300 -0.304 0.000 1.221 32 I CB 1.362 39.170 38.000 -0.321 0.000 1.366 32 I HN 0.350 nan 8.210 nan 0.000 0.467 33 S N 4.743 120.183 115.700 -0.434 0.000 2.536 33 S HA 0.453 4.921 4.470 -0.004 0.000 0.287 33 S C -0.173 174.220 174.600 -0.346 0.000 1.101 33 S CA -0.440 57.579 58.200 -0.302 0.000 0.950 33 S CB 1.650 64.709 63.200 -0.235 0.000 1.056 33 S HN 0.646 nan 8.310 nan 0.000 0.481 34 Q N 2.268 121.967 119.800 -0.167 0.000 2.155 34 Q HA 0.223 4.561 4.340 -0.004 0.000 0.220 34 Q C 1.245 177.217 176.000 -0.046 0.000 0.819 34 Q CA -0.305 55.450 55.803 -0.079 0.000 1.032 34 Q CB 0.532 29.284 28.738 0.024 0.000 1.151 34 Q HN 0.672 nan 8.270 nan 0.000 0.487 35 K N 1.164 121.523 120.400 -0.070 0.000 2.097 35 K HA -0.091 4.226 4.320 -0.004 0.000 0.205 35 K C 0.326 176.903 176.600 -0.038 0.000 1.050 35 K CA 1.067 57.327 56.287 -0.045 0.000 0.938 35 K CB 0.516 32.985 32.500 -0.053 0.000 0.718 35 K HN 0.044 nan 8.250 nan 0.000 0.442 36 E N 0.105 120.272 120.200 -0.055 0.000 3.582 36 E HA 0.170 4.518 4.350 -0.004 0.000 0.217 36 E C 0.313 176.893 176.600 -0.033 0.000 1.092 36 E CA 0.223 56.597 56.400 -0.043 0.000 1.365 36 E CB 0.832 30.499 29.700 -0.055 0.000 1.278 36 E HN 0.527 nan 8.360 nan 0.000 0.439 37 G N 1.699 110.494 108.800 -0.007 0.000 2.833 37 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.260 37 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.260 37 G C -0.521 174.415 174.900 0.060 0.000 1.412 37 G CA -0.051 45.064 45.100 0.025 0.000 0.986 37 G HN 0.324 nan 8.290 nan 0.000 0.556 38 F N 1.869 121.726 119.950 -0.155 0.000 2.561 38 F HA 0.753 5.278 4.527 -0.004 0.000 0.313 38 F C -0.182 175.491 175.800 -0.212 0.000 1.126 38 F CA 0.181 58.056 58.000 -0.207 0.000 0.918 38 F CB 1.989 40.823 39.000 -0.277 0.000 1.199 38 F HN 1.357 nan 8.300 nan 0.000 0.444 39 A N 5.661 127.916 122.820 -0.941 0.000 2.408 39 A HA 0.642 4.960 4.320 -0.004 0.000 0.295 39 A C -2.269 174.885 177.584 -0.716 0.000 1.040 39 A CA -0.480 51.174 52.037 -0.639 0.000 0.707 39 A CB 0.757 19.546 19.000 -0.352 0.000 1.235 39 A HN 0.776 nan 8.150 nan 0.000 0.418 40 F N 2.502 122.135 119.950 -0.527 0.000 2.427 40 F HA 0.737 5.262 4.527 -0.004 0.000 0.346 40 F C -0.296 175.438 175.800 -0.110 0.000 1.120 40 F CA -0.054 57.770 58.000 -0.293 0.000 1.033 40 F CB 1.792 40.778 39.000 -0.023 0.000 1.126 40 F HN 0.408 nan 8.300 nan 0.000 0.462 41 T N 6.764 120.832 114.554 -0.810 0.000 2.841 41 T HA 0.329 4.676 4.350 -0.004 0.000 0.285 41 T C -1.948 172.386 174.700 -0.609 0.000 0.991 41 T CA -0.422 61.304 62.100 -0.625 0.000 0.966 41 T CB 0.895 69.578 68.868 -0.308 0.000 0.962 41 T HN 0.595 nan 8.240 nan 0.000 0.438 42 Y N 4.119 124.084 120.300 -0.559 0.000 2.406 42 Y HA 0.580 5.128 4.550 -0.004 0.000 0.340 42 Y C -0.888 174.973 175.900 -0.065 0.000 0.975 42 Y CA -1.244 56.716 58.100 -0.234 0.000 1.056 42 Y CB 0.746 39.189 38.460 -0.028 0.000 1.210 42 Y HN 0.437 nan 8.280 nan 0.000 0.448 46 E N 0.677 120.880 120.200 0.006 0.000 2.130 46 E HA -0.177 4.171 4.350 -0.004 0.000 0.196 46 E C 0.416 177.016 176.600 0.000 0.000 0.998 46 E CA 1.148 57.549 56.400 0.000 0.000 0.806 46 E CB 0.009 29.706 29.700 -0.005 0.000 0.738 46 E HN 0.385 nan 8.360 nan 0.000 0.459 47 D N 0.756 121.159 120.400 0.006 0.000 2.340 47 D HA 0.015 4.653 4.640 -0.004 0.000 0.220 47 D C -0.284 176.016 176.300 -0.001 0.000 1.039 47 D CA 0.228 54.229 54.000 0.001 0.000 0.866 47 D CB -0.109 40.696 40.800 0.007 0.000 0.913 47 D HN 0.070 nan 8.370 nan 0.000 0.523 48 D N 0.458 120.863 120.400 0.008 0.000 2.443 48 D HA 0.102 4.739 4.640 -0.004 0.000 0.239 48 D C 0.637 176.905 176.300 -0.052 0.000 1.136 48 D CA 0.402 54.401 54.000 -0.001 0.000 0.879 48 D CB 1.247 42.070 40.800 0.038 0.000 1.195 48 D HN 0.083 nan 8.370 nan 0.000 0.443 49 I N 0.923 121.427 120.570 -0.110 0.000 2.562 49 I HA 0.287 4.455 4.170 -0.004 0.000 0.301 49 I C -0.357 175.576 176.117 -0.305 0.000 1.003 49 I CA -1.036 60.116 61.300 -0.248 0.000 1.127 49 I CB 2.088 39.862 38.000 -0.377 0.000 1.304 49 I HN -0.083 nan 8.210 nan 0.000 0.446 50 V N 5.596 125.306 119.914 -0.339 0.000 2.407 50 V HA 0.373 4.491 4.120 -0.004 0.000 0.291 50 V C -0.913 174.977 176.094 -0.340 0.000 1.018 50 V CA -0.606 61.532 62.300 -0.268 0.000 0.842 50 V CB 1.138 32.889 31.823 -0.120 0.000 0.996 50 V HN 0.413 nan 8.190 nan 0.000 0.426 51 Y N 2.536 122.753 120.300 -0.140 0.000 2.453 51 Y HA 0.902 5.449 4.550 -0.004 0.000 0.326 51 Y C 0.960 176.712 175.900 -0.246 0.000 1.186 51 Y CA 0.655 58.668 58.100 -0.146 0.000 1.200 51 Y CB 1.978 40.408 38.460 -0.051 0.000 1.247 51 Y HN 0.924 nan 8.280 nan 0.000 0.482 52 G N -0.434 108.334 108.800 -0.055 0.000 2.297 52 G HA2 -0.041 3.916 3.960 -0.004 0.000 0.209 52 G HA3 -0.041 3.916 3.960 -0.004 0.000 0.209 52 G C -0.384 174.405 174.900 -0.186 0.000 1.267 52 G CA -0.452 44.551 45.100 -0.162 0.000 1.127 52 G HN 0.899 nan 8.290 nan 0.000 0.498 53 L N -0.012 121.097 121.223 -0.190 0.000 4.884 53 L HA -0.200 4.138 4.340 -0.004 0.000 0.430 53 L C 2.328 179.192 176.870 -0.010 0.000 1.087 53 L CA 1.566 56.276 54.840 -0.216 0.000 1.033 53 L CB -1.666 40.094 42.059 -0.499 0.000 2.030 53 L HN 2.933 nan 8.230 nan 0.000 0.762 54 G N 0.621 109.472 108.800 0.085 0.000 2.660 54 G HA2 -0.430 3.527 3.960 -0.004 0.000 0.321 54 G HA3 -0.430 3.527 3.960 -0.004 0.000 0.321 54 G C 0.135 175.142 174.900 0.177 0.000 1.246 54 G CA 0.811 46.037 45.100 0.210 0.000 1.000 54 G HN 0.610 nan 8.290 nan 0.000 0.550 55 E N 1.592 121.985 120.200 0.322 0.000 1.791 55 E HA 0.467 4.814 4.350 -0.004 0.000 0.263 55 E C 0.387 177.009 176.600 0.036 0.000 1.213 55 E CA 0.378 56.854 56.400 0.128 0.000 0.991 55 E CB -0.385 29.393 29.700 0.130 0.000 1.068 55 E HN 0.776 nan 8.360 nan 0.000 0.417 56 S N 3.048 118.759 115.700 0.017 0.000 2.685 56 S HA 0.403 4.870 4.470 -0.004 0.000 0.282 56 S C -0.308 174.339 174.600 0.079 0.000 1.159 56 S CA -1.172 57.051 58.200 0.037 0.000 0.833 56 S CB 1.268 64.444 63.200 -0.040 0.000 1.151 56 S HN 0.355 nan 8.310 nan 0.000 0.485 57 N N 0.758 119.581 118.700 0.206 0.000 2.354 57 N HA 0.428 5.166 4.740 -0.004 0.000 0.246 57 N C 0.628 176.267 175.510 0.215 0.000 1.285 57 N CA 0.208 53.362 53.050 0.173 0.000 0.925 57 N CB -0.090 38.506 38.487 0.181 0.000 1.174 57 N HN 0.792 nan 8.380 nan 0.000 0.478 58 R N -1.560 118.978 120.500 0.063 0.000 4.014 58 R HA -0.172 4.165 4.340 -0.004 0.000 0.367 58 R C 0.458 176.758 176.300 0.000 0.000 0.241 58 R CA 1.121 57.235 56.100 0.023 0.000 1.193 58 R CB -1.766 28.575 30.300 0.070 0.000 1.065 58 R HN 0.669 nan 8.270 nan 0.000 0.531 59 G N -0.632 108.172 108.800 0.007 0.000 2.642 59 G HA2 0.561 4.519 3.960 -0.004 0.000 0.291 59 G HA3 0.561 4.519 3.960 -0.004 0.000 0.291 59 G C 1.023 175.893 174.900 -0.050 0.000 1.345 59 G CA -0.246 44.831 45.100 -0.038 0.000 1.043 59 G HN 0.439 nan 8.290 nan 0.000 0.528 60 I N -0.327 120.207 120.570 -0.059 0.000 2.286 60 I HA -0.075 4.092 4.170 -0.004 0.000 0.245 60 I C 0.951 177.011 176.117 -0.095 0.000 1.104 60 I CA 0.516 61.790 61.300 -0.043 0.000 1.397 60 I CB -0.068 37.925 38.000 -0.012 0.000 1.072 60 I HN 0.242 nan 8.210 nan 0.000 0.417 61 N N 1.983 120.601 118.700 -0.137 0.000 2.401 61 N HA -0.004 4.733 4.740 -0.004 0.000 0.255 61 N C 0.592 176.042 175.510 -0.100 0.000 1.110 61 N CA 0.204 53.131 53.050 -0.205 0.000 0.949 61 N CB 0.721 39.102 38.487 -0.178 0.000 1.110 61 N HN -0.027 nan 8.380 nan 0.000 0.490 62 K N 2.551 122.881 120.400 -0.117 0.000 2.432 62 K HA 0.063 4.380 4.320 -0.004 0.000 0.196 62 K C 0.326 177.029 176.600 0.170 0.000 1.038 62 K CA 0.260 56.533 56.287 -0.023 0.000 0.986 62 K CB -0.010 32.330 32.500 -0.268 0.000 0.782 62 K HN 0.519 nan 8.250 nan 0.000 0.485 63 R N 0.256 120.803 120.500 0.078 0.000 2.697 63 R HA 0.075 4.413 4.340 -0.004 0.000 0.265 63 R C 0.935 177.332 176.300 0.163 0.000 1.009 63 R CA 1.062 57.233 56.100 0.119 0.000 1.099 63 R CB -0.096 30.231 30.300 0.046 0.000 0.965 63 R HN 0.394 nan 8.270 nan 0.000 0.428 64 G N 0.374 109.286 108.800 0.186 0.000 2.132 64 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.234 64 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.234 64 G C -0.814 174.286 174.900 0.334 0.000 0.989 64 G CA 0.079 45.295 45.100 0.193 0.000 0.676 64 G HN 0.565 nan 8.290 nan 0.000 0.522 65 Y N -1.385 118.992 120.300 0.128 0.000 2.725 65 Y HA 0.633 5.181 4.550 -0.004 0.000 0.333 65 Y C -0.504 175.183 175.900 -0.355 0.000 1.242 65 Y CA -1.203 56.854 58.100 -0.071 0.000 1.059 65 Y CB 1.184 39.441 38.460 -0.338 0.000 1.306 65 Y HN 0.652 nan 8.280 nan 0.000 0.454 66 C N 3.263 121.665 119.300 -1.496 0.000 2.345 66 C HA 0.804 5.262 4.460 -0.004 0.000 0.323 66 C C -1.714 172.608 174.990 -1.113 0.000 1.276 66 C CA -0.476 57.812 59.018 -1.216 0.000 1.543 66 C CB -1.259 25.517 27.740 -1.608 0.000 2.211 66 C HN 0.579 nan 8.230 nan 0.000 0.493 67 Y N 5.518 125.685 120.300 -0.222 0.000 2.376 67 Y HA 0.680 5.228 4.550 -0.004 0.000 0.340 67 Y C 0.234 176.162 175.900 0.046 0.000 0.965 67 Y CA -0.861 57.200 58.100 -0.066 0.000 1.078 67 Y CB 1.072 39.524 38.460 -0.013 0.000 1.193 67 Y HN 0.453 nan 8.280 nan 0.000 0.452 68 I N 2.320 122.978 120.570 0.148 0.000 2.389 68 I HA 0.270 4.438 4.170 -0.004 0.000 0.288 68 I C -0.416 175.809 176.117 0.180 0.000 0.999 68 I CA -0.627 60.760 61.300 0.144 0.000 1.129 68 I CB 1.723 39.740 38.000 0.029 0.000 1.288 68 I HN 0.554 nan 8.210 nan 0.000 0.444 69 S N 5.334 121.192 115.700 0.264 0.000 2.416 69 S HA 0.227 4.694 4.470 -0.004 0.000 0.302 69 S C -0.135 174.577 174.600 0.187 0.000 1.120 69 S CA -0.118 58.227 58.200 0.241 0.000 1.067 69 S CB -0.448 62.974 63.200 0.370 0.000 1.057 69 S HN 0.605 nan 8.310 nan 0.000 0.518 70 N N 2.491 121.278 118.700 0.144 0.000 3.112 70 N HA 0.089 4.827 4.740 -0.004 0.000 0.231 70 N C -1.227 174.378 175.510 0.158 0.000 1.385 70 N CA -0.432 52.707 53.050 0.149 0.000 0.790 70 N CB 0.014 38.542 38.487 0.069 0.000 1.563 70 N HN 0.424 nan 8.380 nan 0.000 0.613 71 C N 2.434 121.856 119.300 0.203 0.000 2.519 71 C HA 0.473 4.931 4.460 -0.004 0.000 0.402 71 C C 0.725 175.871 174.990 0.261 0.000 1.475 71 C CA 0.000 59.125 59.018 0.178 0.000 1.504 71 C CB -2.077 25.707 27.740 0.074 0.000 2.454 71 C HN 0.650 nan 8.230 nan 0.000 0.615 72 T N -0.729 113.922 114.554 0.161 0.000 2.982 72 T HA 0.373 4.721 4.350 -0.004 0.000 0.321 72 T C -1.338 173.435 174.700 0.122 0.000 1.229 72 T CA -0.575 61.618 62.100 0.156 0.000 1.044 72 T CB 1.682 70.604 68.868 0.090 0.000 1.184 72 T HN 0.485 nan 8.240 nan 0.000 0.477 73 D N 1.684 122.242 120.400 0.264 0.000 2.479 73 D HA 0.300 4.937 4.640 -0.004 0.000 0.218 73 D C -0.875 175.559 176.300 0.223 0.000 1.131 73 D CA -0.125 54.089 54.000 0.357 0.000 0.916 73 D CB 0.559 41.652 40.800 0.488 0.000 1.022 73 D HN 0.480 nan 8.370 nan 0.000 0.515 74 D N 3.443 123.915 120.400 0.120 0.000 2.280 74 D HA 0.214 4.852 4.640 -0.004 0.000 0.243 74 D C -2.075 174.319 176.300 0.157 0.000 1.129 74 D CA -1.998 52.071 54.000 0.114 0.000 0.848 74 D CB 1.607 42.440 40.800 0.055 0.000 1.107 74 D HN 0.210 nan 8.370 nan 0.000 0.471 75 P HA 0.218 nan 4.420 nan 0.000 0.214 75 P C -0.576 176.826 177.300 0.169 0.000 1.826 75 P CA -0.182 63.028 63.100 0.182 0.000 0.977 75 P CB -0.740 31.057 31.700 0.161 0.000 1.930 76 I N -4.192 116.479 120.570 0.167 0.000 3.074 76 I HA 0.493 4.660 4.170 -0.004 0.000 0.310 76 I C -0.034 176.185 176.117 0.171 0.000 1.153 76 I CA -1.550 59.844 61.300 0.157 0.000 0.993 76 I CB 1.790 39.858 38.000 0.113 0.000 1.237 76 I HN -0.124 nan 8.210 nan 0.000 0.443 77 H N 2.074 121.164 119.070 0.034 0.000 3.038 77 H HA 0.027 4.581 4.556 -0.004 0.000 0.338 77 H C 0.486 175.728 175.328 -0.143 0.000 1.041 77 H CA 1.278 57.219 56.048 -0.178 0.000 1.394 77 H CB 1.344 30.930 29.762 -0.293 0.000 1.357 77 H HN 0.822 nan 8.280 nan 0.000 0.600 78 T N 3.469 117.791 114.554 -0.386 0.000 2.849 78 T HA -0.178 4.170 4.350 -0.004 0.000 0.270 78 T C 1.730 176.437 174.700 0.011 0.000 1.066 78 T CA 1.493 63.538 62.100 -0.093 0.000 1.130 78 T CB -0.010 68.835 68.868 -0.037 0.000 0.864 78 T HN 0.643 nan 8.240 nan 0.000 0.481 79 E N 0.578 120.889 120.200 0.184 0.000 2.265 79 E HA -0.153 4.195 4.350 -0.004 0.000 0.196 79 E C 1.059 177.662 176.600 0.005 0.000 0.996 79 E CA 0.793 57.222 56.400 0.048 0.000 0.832 79 E CB 0.093 29.786 29.700 -0.012 0.000 0.756 79 E HN 0.333 nan 8.360 nan 0.000 0.491 80 D N 0.139 120.570 120.400 0.052 0.000 2.339 80 D HA 0.029 4.667 4.640 -0.004 0.000 0.217 80 D C -0.256 176.092 176.300 0.081 0.000 1.050 80 D CA 0.336 54.373 54.000 0.061 0.000 0.856 80 D CB 0.282 41.114 40.800 0.053 0.000 0.922 80 D HN 0.030 nan 8.370 nan 0.000 0.518 81 K N 1.116 121.557 120.400 0.068 0.000 2.297 81 K HA 0.220 4.537 4.320 -0.004 0.000 0.286 81 K C 1.209 177.849 176.600 0.067 0.000 1.053 81 K CA -0.374 55.943 56.287 0.050 0.000 0.940 81 K CB 1.665 34.176 32.500 0.017 0.000 1.019 81 K HN -0.235 nan 8.250 nan 0.000 0.475 82 R N 0.672 121.178 120.500 0.011 0.000 2.127 82 R HA 0.058 4.396 4.340 -0.004 0.000 0.217 82 R C 0.155 176.452 176.300 -0.004 0.000 1.074 82 R CA 0.632 56.698 56.100 -0.057 0.000 0.991 82 R CB 0.295 30.534 30.300 -0.102 0.000 0.895 82 R HN 0.415 nan 8.270 nan 0.000 0.450 83 S N 0.205 115.907 115.700 0.003 0.000 2.547 83 S HA 0.513 4.980 4.470 -0.004 0.000 0.281 83 S C -0.023 174.539 174.600 -0.063 0.000 1.118 83 S CA -0.686 57.516 58.200 0.004 0.000 0.947 83 S CB 2.394 65.600 63.200 0.010 0.000 1.053 83 S HN -0.041 nan 8.310 nan 0.000 0.482 84 L N 0.839 122.014 121.223 -0.079 0.000 2.935 84 L HA 0.488 4.825 4.340 -0.004 0.000 0.214 84 L C 0.447 177.176 176.870 -0.235 0.000 1.574 84 L CA -0.782 53.920 54.840 -0.230 0.000 1.628 84 L CB 0.072 42.070 42.059 -0.102 0.000 2.455 84 L HN 0.723 nan 8.230 nan 0.000 0.578 85 Y N -0.464 119.896 120.300 0.100 0.000 2.523 85 Y HA 0.239 4.787 4.550 -0.004 0.000 0.279 85 Y C 1.150 177.080 175.900 0.050 0.000 1.139 85 Y CA -0.120 58.054 58.100 0.124 0.000 1.296 85 Y CB -0.201 38.389 38.460 0.217 0.000 1.045 85 Y HN 0.396 nan 8.280 nan 0.000 0.538 86 G N -0.141 108.687 108.800 0.048 0.000 2.454 86 G HA2 0.652 4.610 3.960 -0.004 0.000 0.329 86 G HA3 0.652 4.610 3.960 -0.004 0.000 0.329 86 G C -1.233 173.468 174.900 -0.331 0.000 1.177 86 G CA -0.730 44.226 45.100 -0.240 0.000 0.951 86 G HN 0.138 nan 8.290 nan 0.000 0.485 87 A N 1.287 123.898 122.820 -0.348 0.000 2.483 87 A HA 0.640 4.957 4.320 -0.004 0.000 0.308 87 A C -0.808 176.746 177.584 -0.050 0.000 1.291 87 A CA -0.605 51.398 52.037 -0.057 0.000 0.774 87 A CB 0.106 19.266 19.000 0.267 0.000 1.134 87 A HN 0.804 nan 8.150 nan 0.000 0.471 88 H N 2.372 121.517 119.070 0.125 0.000 2.736 88 H HA 0.230 4.783 4.556 -0.004 0.000 0.271 88 H C -0.217 175.214 175.328 0.171 0.000 1.184 88 H CA -0.868 55.254 56.048 0.122 0.000 1.378 88 H CB 0.803 30.637 29.762 0.120 0.000 1.428 88 H HN 0.556 nan 8.280 nan 0.000 0.500 89 N N 2.375 121.355 118.700 0.465 0.000 2.484 89 N HA -0.012 4.725 4.740 -0.004 0.000 0.245 89 N C -0.918 175.044 175.510 0.753 0.000 1.184 89 N CA 0.065 53.480 53.050 0.609 0.000 0.884 89 N CB -0.045 38.861 38.487 0.699 0.000 1.182 89 N HN 0.395 nan 8.380 nan 0.000 0.493 90 F N 2.181 122.284 119.950 0.255 0.000 2.426 90 F HA 0.502 5.027 4.527 -0.004 0.000 0.348 90 F C -0.210 175.578 175.800 -0.020 0.000 1.124 90 F CA -1.820 56.202 58.000 0.037 0.000 1.008 90 F CB 0.520 39.276 39.000 -0.406 0.000 1.139 90 F HN -0.038 nan 8.300 nan 0.000 0.452 91 I N 3.893 124.299 120.570 -0.274 0.000 2.785 91 I HA 0.724 4.892 4.170 -0.004 0.000 0.302 91 I C -1.566 174.241 176.117 -0.517 0.000 1.069 91 I CA -1.203 59.875 61.300 -0.370 0.000 1.045 91 I CB 2.432 40.406 38.000 -0.042 0.000 1.236 91 I HN 0.366 nan 8.210 nan 0.000 0.429 92 I N 4.376 124.703 120.570 -0.406 0.000 2.447 92 I HA 0.367 4.535 4.170 -0.004 0.000 0.287 92 I C -0.387 175.558 176.117 -0.285 0.000 1.023 92 I CA -0.647 60.449 61.300 -0.340 0.000 1.083 92 I CB 1.950 39.816 38.000 -0.224 0.000 1.245 92 I HN 0.309 nan 8.210 nan 0.000 0.434 93 V N 4.603 124.178 119.914 -0.566 0.000 2.432 93 V HA 0.453 4.570 4.120 -0.004 0.000 0.271 93 V C 0.247 176.107 176.094 -0.390 0.000 1.046 93 V CA -0.200 61.767 62.300 -0.554 0.000 0.945 93 V CB 1.271 32.497 31.823 -0.996 0.000 0.992 93 V HN 0.774 nan 8.190 nan 0.000 0.471 94 S N 3.674 119.281 115.700 -0.155 0.000 2.659 94 S HA 0.875 5.343 4.470 -0.004 0.000 0.312 94 S C 0.063 174.662 174.600 -0.002 0.000 1.114 94 S CA 0.370 58.554 58.200 -0.026 0.000 1.063 94 S CB 1.025 64.334 63.200 0.181 0.000 0.996 94 S HN 1.222 nan 8.310 nan 0.000 0.478 95 G N 3.982 112.791 108.800 0.016 0.000 2.485 95 G HA2 0.176 4.134 3.960 -0.004 0.000 0.182 95 G HA3 0.176 4.134 3.960 -0.004 0.000 0.182 95 G C -0.075 174.859 174.900 0.057 0.000 1.172 95 G CA -0.485 44.639 45.100 0.040 0.000 0.996 95 G HN 0.520 nan 8.290 nan 0.000 0.496 96 K N -0.254 120.188 120.400 0.071 0.000 2.057 96 K HA 0.041 4.358 4.320 -0.004 0.000 0.207 96 K C 0.533 177.199 176.600 0.110 0.000 1.049 96 K CA 1.472 57.808 56.287 0.082 0.000 0.931 96 K CB -0.271 32.277 32.500 0.079 0.000 0.714 96 K HN 0.299 nan 8.250 nan 0.000 0.440 97 T N 1.489 116.132 114.554 0.149 0.000 2.767 97 T HA 0.252 4.600 4.350 -0.004 0.000 0.284 97 T C -0.444 174.330 174.700 0.124 0.000 0.973 97 T CA -0.439 61.781 62.100 0.200 0.000 0.996 97 T CB 1.820 70.889 68.868 0.334 0.000 0.927 97 T HN -0.052 nan 8.240 nan 0.000 0.456 98 T N 4.394 119.008 114.554 0.099 0.000 2.861 98 T HA 0.781 5.129 4.350 -0.004 0.000 0.287 98 T C -1.001 173.706 174.700 0.011 0.000 1.003 98 T CA -0.673 61.399 62.100 -0.047 0.000 0.977 98 T CB 0.589 69.446 68.868 -0.017 0.000 0.996 98 T HN 0.591 nan 8.240 nan 0.000 0.448 99 F N -0.854 118.973 119.950 -0.206 0.000 2.744 99 F HA 0.769 5.294 4.527 -0.004 0.000 0.311 99 F C -0.468 175.246 175.800 -0.142 0.000 1.144 99 F CA -1.409 56.466 58.000 -0.209 0.000 0.938 99 F CB 0.728 39.432 39.000 -0.493 0.000 1.292 99 F HN 0.745 nan 8.300 nan 0.000 0.444 100 G N 1.443 110.338 108.800 0.158 0.000 2.448 100 G HA2 0.711 4.669 3.960 -0.004 0.000 0.324 100 G HA3 0.711 4.669 3.960 -0.004 0.000 0.324 100 G C -1.987 173.073 174.900 0.267 0.000 1.203 100 G CA -1.137 44.030 45.100 0.111 0.000 0.954 100 G HN 0.790 nan 8.290 nan 0.000 0.480 101 L N 1.471 122.816 121.223 0.203 0.000 2.381 101 L HA 0.448 4.786 4.340 -0.004 0.000 0.274 101 L C -1.343 175.725 176.870 0.330 0.000 0.988 101 L CA -0.830 54.117 54.840 0.178 0.000 0.824 101 L CB 2.304 44.379 42.059 0.026 0.000 1.263 101 L HN 0.483 nan 8.230 nan 0.000 0.410 102 F N 3.812 123.848 119.950 0.144 0.000 2.388 102 F HA 0.510 5.035 4.527 -0.004 0.000 0.358 102 F C -0.891 175.025 175.800 0.194 0.000 1.122 102 F CA -1.228 56.904 58.000 0.221 0.000 1.056 102 F CB 0.862 39.964 39.000 0.170 0.000 1.155 102 F HN 0.137 nan 8.300 nan 0.000 0.461 103 F N 4.848 124.786 119.950 -0.021 0.000 2.368 103 F HA 0.185 4.710 4.527 -0.004 0.000 0.362 103 F C 0.408 175.950 175.800 -0.430 0.000 1.137 103 F CA -0.545 57.386 58.000 -0.116 0.000 1.161 103 F CB 0.281 39.339 39.000 0.097 0.000 1.265 103 F HN 0.363 nan 8.300 nan 0.000 0.530 104 D N 4.000 124.200 120.400 -0.333 0.000 2.483 104 D HA 0.075 4.713 4.640 -0.004 0.000 0.220 104 D C -1.446 175.010 176.300 0.260 0.000 1.173 104 D CA 0.178 54.087 54.000 -0.152 0.000 0.964 104 D CB -0.223 40.625 40.800 0.080 0.000 1.046 104 D HN 0.380 nan 8.370 nan 0.000 0.517 105 Y N 4.160 124.592 120.300 0.220 0.000 2.362 105 Y HA 0.346 4.893 4.550 -0.004 0.000 0.326 105 Y C -2.276 173.757 175.900 0.221 0.000 1.083 105 Y CA -1.945 56.255 58.100 0.168 0.000 1.073 105 Y CB 2.340 40.854 38.460 0.091 0.000 1.211 105 Y HN 0.124 nan 8.280 nan 0.000 0.433 106 P HA 0.126 nan 4.420 nan 0.000 0.255 106 P C 0.031 177.072 177.300 -0.431 0.000 1.248 106 P CA 0.635 63.494 63.100 -0.401 0.000 0.807 106 P CB 0.923 32.347 31.700 -0.460 0.000 1.150 107 S N -0.506 114.789 115.700 -0.676 0.000 2.837 107 S HA 0.364 4.832 4.470 -0.004 0.000 0.314 107 S C -0.402 174.197 174.600 -0.001 0.000 1.098 107 S CA -0.819 57.144 58.200 -0.396 0.000 0.903 107 S CB 0.884 63.778 63.200 -0.510 0.000 1.310 107 S HN -0.194 nan 8.310 nan 0.000 0.581 108 K N 1.570 122.026 120.400 0.093 0.000 2.395 108 K HA 0.174 4.492 4.320 -0.004 0.000 0.283 108 K C -1.327 175.406 176.600 0.223 0.000 1.068 108 K CA 0.042 56.413 56.287 0.140 0.000 1.039 108 K CB -0.221 32.315 32.500 0.060 0.000 0.924 108 K HN 0.351 nan 8.250 nan 0.000 0.468 109 L N 4.471 125.805 121.223 0.186 0.000 2.349 109 L HA 0.325 4.663 4.340 -0.004 0.000 0.278 109 L C -0.982 175.842 176.870 -0.077 0.000 0.996 109 L CA -0.008 54.854 54.840 0.036 0.000 0.825 109 L CB 2.067 44.184 42.059 0.098 0.000 1.243 109 L HN 0.477 nan 8.230 nan 0.000 0.412 110 T N 5.711 120.134 114.554 -0.217 0.000 2.749 110 T HA 0.460 4.807 4.350 -0.004 0.000 0.287 110 T C -0.542 173.975 174.700 -0.304 0.000 0.970 110 T CA 0.235 62.245 62.100 -0.151 0.000 0.980 110 T CB 0.051 68.845 68.868 -0.124 0.000 0.924 110 T HN 0.254 nan 8.240 nan 0.000 0.456 111 F N 2.826 122.758 119.950 -0.030 0.000 2.313 111 F HA 0.247 4.772 4.527 -0.004 0.000 0.369 111 F C 0.789 176.603 175.800 0.023 0.000 1.109 111 F CA -1.051 56.959 58.000 0.017 0.000 1.132 111 F CB 0.726 39.778 39.000 0.086 0.000 1.291 111 F HN 0.418 nan 8.300 nan 0.000 0.496 112 D N 5.654 126.111 120.400 0.094 0.000 2.479 112 D HA 0.203 4.841 4.640 -0.004 0.000 0.218 112 D C -0.140 176.253 176.300 0.155 0.000 1.131 112 D CA -0.128 53.907 54.000 0.059 0.000 0.916 112 D CB 0.301 41.112 40.800 0.019 0.000 1.022 112 D HN 0.433 nan 8.370 nan 0.000 0.515 113 I N 2.752 123.457 120.570 0.225 0.000 2.257 113 I HA 0.253 4.420 4.170 -0.004 0.000 0.290 113 I C 1.503 177.745 176.117 0.208 0.000 1.137 113 I CA -0.440 61.006 61.300 0.243 0.000 1.255 113 I CB 0.613 38.793 38.000 0.300 0.000 1.485 113 I HN 0.553 nan 8.210 nan 0.000 0.534 114 G N 3.466 112.362 108.800 0.159 0.000 2.155 114 G HA2 -0.388 3.570 3.960 -0.004 0.000 0.257 114 G HA3 -0.388 3.570 3.960 -0.004 0.000 0.257 114 G C 0.568 175.554 174.900 0.143 0.000 0.983 114 G CA 0.678 45.851 45.100 0.122 0.000 0.676 114 G HN 0.623 nan 8.290 nan 0.000 0.528 115 Y N 0.912 121.224 120.300 0.020 0.000 2.176 115 Y HA 0.033 4.581 4.550 -0.003 0.000 0.291 115 Y C 2.875 178.763 175.900 -0.020 0.000 1.122 115 Y CA 2.686 60.782 58.100 -0.006 0.000 1.128 115 Y CB -0.093 38.321 38.460 -0.077 0.000 1.005 115 Y HN 0.202 nan 8.280 nan 0.000 0.509 116 T N 0.534 115.129 114.554 0.069 0.000 2.770 116 T HA -0.021 4.327 4.350 -0.004 0.000 0.263 116 T C 0.719 175.380 174.700 -0.065 0.000 1.039 116 T CA 1.427 63.499 62.100 -0.048 0.000 1.142 116 T CB -0.159 68.728 68.868 0.032 0.000 0.868 116 T HN 0.223 nan 8.240 nan 0.000 0.435 120 T N 1.643 116.196 114.554 -0.001 0.000 2.786 120 T HA 0.554 4.901 4.350 -0.004 0.000 0.283 120 T C -0.797 173.929 174.700 0.044 0.000 0.992 120 T CA -0.607 61.489 62.100 -0.008 0.000 0.954 120 T CB 1.683 70.532 68.868 -0.031 0.000 0.934 120 T HN 0.197 nan 8.240 nan 0.000 0.440 121 L N 3.944 125.211 121.223 0.074 0.000 2.265 121 L HA 0.655 4.993 4.340 -0.004 0.000 0.289 121 L C -0.264 176.618 176.870 0.019 0.000 1.033 121 L CA -0.146 54.772 54.840 0.131 0.000 0.814 121 L CB 0.586 42.812 42.059 0.279 0.000 1.203 121 L HN 0.480 nan 8.230 nan 0.000 0.423 122 K N 4.473 124.884 120.400 0.018 0.000 2.426 122 K HA 0.683 5.001 4.320 -0.004 0.000 0.254 122 K C -1.843 174.723 176.600 -0.056 0.000 0.936 122 K CA -0.717 55.529 56.287 -0.067 0.000 0.801 122 K CB 1.751 34.199 32.500 -0.088 0.000 1.139 122 K HN 0.528 nan 8.250 nan 0.000 0.424 123 V N 3.476 123.344 119.914 -0.076 0.000 2.409 123 V HA 0.456 4.573 4.120 -0.004 0.000 0.291 123 V C -0.570 175.346 176.094 -0.297 0.000 1.020 123 V CA -0.616 61.485 62.300 -0.332 0.000 0.848 123 V CB 1.231 32.703 31.823 -0.586 0.000 0.990 123 V HN 0.941 nan 8.190 nan 0.000 0.430 124 S N 3.475 118.975 115.700 -0.333 0.000 2.627 124 S HA 0.931 5.399 4.470 -0.004 0.000 0.283 124 S C -0.553 173.927 174.600 -0.201 0.000 1.127 124 S CA -0.652 57.427 58.200 -0.202 0.000 0.863 124 S CB 2.117 65.219 63.200 -0.163 0.000 1.121 124 S HN 1.339 nan 8.310 nan 0.000 0.479 125 C N -0.661 118.558 119.300 -0.135 0.000 3.321 125 C HA 0.641 5.099 4.460 -0.004 0.000 0.329 125 C C 1.122 176.074 174.990 -0.063 0.000 1.394 125 C CA -0.564 58.362 59.018 -0.154 0.000 1.291 125 C CB 0.709 28.144 27.740 -0.507 0.000 1.606 125 C HN 1.105 nan 8.230 nan 0.000 0.463 126 E N 0.717 120.927 120.200 0.016 0.000 2.152 126 E HA -0.045 4.303 4.350 -0.004 0.000 0.192 126 E C -0.050 176.584 176.600 0.056 0.000 0.983 126 E CA 0.921 57.347 56.400 0.043 0.000 0.818 126 E CB 0.094 29.834 29.700 0.066 0.000 0.758 126 E HN 0.679 nan 8.360 nan 0.000 0.467 127 N N -0.160 118.584 118.700 0.073 0.000 2.314 127 N HA 0.237 4.975 4.740 -0.004 0.000 0.294 127 N C -1.153 174.359 175.510 0.004 0.000 1.029 127 N CA -0.147 52.959 53.050 0.093 0.000 0.845 127 N CB 1.914 40.515 38.487 0.189 0.000 1.321 127 N HN -0.026 nan 8.380 nan 0.000 0.481 128 A N 1.578 124.428 122.820 0.050 0.000 3.074 128 A HA 0.132 4.449 4.320 -0.004 0.000 0.251 128 A C -0.455 177.144 177.584 0.025 0.000 1.695 128 A CA -0.089 51.954 52.037 0.011 0.000 1.343 128 A CB -0.519 18.599 19.000 0.197 0.000 1.078 128 A HN 0.466 nan 8.150 nan 0.000 0.644 129 D N 1.651 122.067 120.400 0.028 0.000 2.404 129 D HA 0.499 5.137 4.640 -0.004 0.000 0.267 129 D C -0.570 175.833 176.300 0.172 0.000 1.194 129 D CA 0.106 54.180 54.000 0.123 0.000 0.910 129 D CB 1.098 41.998 40.800 0.166 0.000 1.090 129 D HN 0.578 nan 8.370 nan 0.000 0.511 130 L N -1.705 119.570 121.223 0.088 0.000 2.869 130 L HA 0.608 4.946 4.340 -0.004 0.000 0.265 130 L C -1.831 175.087 176.870 0.080 0.000 1.011 130 L CA -1.016 53.888 54.840 0.106 0.000 0.913 130 L CB 2.549 44.602 42.059 -0.010 0.000 1.490 130 L HN -0.278 nan 8.230 nan 0.000 0.410 131 D N 2.039 122.482 120.400 0.072 0.000 2.217 131 D HA 0.660 5.297 4.640 -0.004 0.000 0.243 131 D C -0.689 175.587 176.300 -0.040 0.000 1.054 131 D CA 0.145 54.132 54.000 -0.022 0.000 0.838 131 D CB 2.721 43.464 40.800 -0.095 0.000 1.162 131 D HN 0.503 nan 8.370 nan 0.000 0.472 132 I N 2.569 123.131 120.570 -0.013 0.000 2.355 132 I HA 0.214 4.381 4.170 -0.004 0.000 0.288 132 I C -0.652 175.487 176.117 0.037 0.000 0.999 132 I CA -0.858 60.432 61.300 -0.016 0.000 1.163 132 I CB 0.816 38.850 38.000 0.056 0.000 1.316 132 I HN 0.145 nan 8.210 nan 0.000 0.454 133 Y N 5.306 125.686 120.300 0.133 0.000 2.327 133 Y HA 0.406 4.954 4.550 -0.004 0.000 0.336 133 Y C 0.175 176.195 175.900 0.200 0.000 1.035 133 Y CA -0.761 57.470 58.100 0.219 0.000 1.165 133 Y CB 1.350 39.999 38.460 0.314 0.000 1.181 133 Y HN 0.211 nan 8.280 nan 0.000 0.494 134 V N 6.044 126.153 119.914 0.326 0.000 2.394 134 V HA 0.337 4.455 4.120 -0.004 0.000 0.282 134 V C -0.247 176.005 176.094 0.263 0.000 1.031 134 V CA -0.725 61.720 62.300 0.241 0.000 0.881 134 V CB 0.983 32.866 31.823 0.100 0.000 0.982 134 V HN 0.521 nan 8.190 nan 0.000 0.451 135 I N 4.814 125.551 120.570 0.277 0.000 2.362 135 I HA 0.408 4.576 4.170 -0.004 0.000 0.289 135 I C 0.268 176.516 176.117 0.219 0.000 0.994 135 I CA -0.191 61.254 61.300 0.241 0.000 1.158 135 I CB 1.408 39.566 38.000 0.264 0.000 1.315 135 I HN 0.524 nan 8.210 nan 0.000 0.451 136 E N 4.336 124.642 120.200 0.176 0.000 2.283 136 E HA 0.832 5.179 4.350 -0.004 0.000 0.267 136 E C 0.068 176.730 176.600 0.102 0.000 1.045 136 E CA -0.590 55.906 56.400 0.159 0.000 0.884 136 E CB 1.977 31.761 29.700 0.140 0.000 1.106 136 E HN 0.796 nan 8.360 nan 0.000 0.408 137 G N 0.548 109.398 108.800 0.084 0.000 2.361 137 G HA2 0.058 4.015 3.960 -0.004 0.000 0.299 137 G HA3 0.058 4.015 3.960 -0.004 0.000 0.299 137 G C -0.153 174.762 174.900 0.025 0.000 1.544 137 G CA -0.669 44.452 45.100 0.035 0.000 0.860 137 G HN 0.377 nan 8.290 nan 0.000 0.610 138 E N -0.487 119.714 120.200 0.001 0.000 2.274 138 E HA 0.014 4.362 4.350 -0.004 0.000 0.194 138 E C 0.863 177.458 176.600 -0.009 0.000 0.996 138 E CA 1.399 57.801 56.400 0.004 0.000 0.840 138 E CB 0.029 29.727 29.700 -0.005 0.000 0.772 138 E HN 0.570 nan 8.360 nan 0.000 0.491 139 N N -2.550 116.125 118.700 -0.042 0.000 3.020 139 N HA 0.297 5.034 4.740 -0.004 0.000 0.248 139 N C 0.018 175.441 175.510 -0.145 0.000 1.480 139 N CA -0.101 52.906 53.050 -0.072 0.000 0.874 139 N CB 0.542 38.986 38.487 -0.071 0.000 1.433 139 N HN -0.149 nan 8.380 nan 0.000 0.530 140 A N -0.578 122.105 122.820 -0.227 0.000 1.902 140 A HA -0.157 4.160 4.320 -0.004 0.000 0.217 140 A C 1.667 178.913 177.584 -0.564 0.000 1.181 140 A CA 1.528 53.349 52.037 -0.360 0.000 0.623 140 A CB -1.258 17.499 19.000 -0.405 0.000 0.818 140 A HN 0.681 nan 8.150 nan 0.000 0.443 141 Y N 1.034 120.710 120.300 -1.040 0.000 2.181 141 Y HA -0.191 4.356 4.550 -0.004 0.000 0.288 141 Y C 2.077 177.767 175.900 -0.350 0.000 1.146 141 Y CA 1.558 59.102 58.100 -0.927 0.000 1.164 141 Y CB -0.615 37.383 38.460 -0.769 0.000 0.982 141 Y HN 0.414 nan 8.280 nan 0.000 0.515 142 D N 0.175 120.395 120.400 -0.300 0.000 2.123 142 D HA -0.202 4.435 4.640 -0.004 0.000 0.196 142 D C 2.272 178.496 176.300 -0.126 0.000 0.992 142 D CA 1.641 55.493 54.000 -0.247 0.000 0.833 142 D CB -0.186 40.520 40.800 -0.157 0.000 0.954 142 D HN 0.485 nan 8.370 nan 0.000 0.455 143 I N -0.127 120.403 120.570 -0.066 0.000 2.353 143 I HA -0.212 3.956 4.170 -0.004 0.000 0.248 143 I C 2.515 178.736 176.117 0.172 0.000 1.119 143 I CA 0.273 61.609 61.300 0.060 0.000 1.417 143 I CB 0.045 38.086 38.000 0.069 0.000 1.078 143 I HN -0.108 nan 8.210 nan 0.000 0.421 144 V N 0.955 120.964 119.914 0.157 0.000 2.295 144 V HA -0.308 3.810 4.120 -0.004 0.000 0.246 144 V C 2.437 178.616 176.094 0.142 0.000 1.049 144 V CA 1.875 64.351 62.300 0.294 0.000 1.024 144 V CB -0.648 31.393 31.823 0.362 0.000 0.648 144 V HN 0.378 nan 8.190 nan 0.000 0.447 145 K N -0.584 119.814 120.400 -0.003 0.000 2.063 145 K HA -0.210 4.107 4.320 -0.004 0.000 0.208 145 K C 2.305 178.858 176.600 -0.080 0.000 1.048 145 K CA 1.414 57.648 56.287 -0.089 0.000 0.928 145 K CB -0.269 32.090 32.500 -0.236 0.000 0.713 145 K HN 0.488 nan 8.250 nan 0.000 0.442 146 Q N 0.113 119.885 119.800 -0.046 0.000 2.045 146 Q HA -0.222 4.116 4.340 -0.004 0.000 0.206 146 Q C 2.111 178.083 176.000 -0.047 0.000 0.991 146 Q CA 1.665 57.451 55.803 -0.029 0.000 0.851 146 Q CB -0.434 28.322 28.738 0.030 0.000 0.911 146 Q HN 0.294 nan 8.270 nan 0.000 0.418 147 F N 1.694 121.524 119.950 -0.201 0.000 2.134 147 F HA -0.164 4.361 4.527 -0.004 0.000 0.299 147 F C 2.321 177.877 175.800 -0.406 0.000 1.097 147 F CA 1.330 59.087 58.000 -0.405 0.000 1.264 147 F CB -0.056 38.467 39.000 -0.794 0.000 1.001 147 F HN -0.056 nan 8.300 nan 0.000 0.479 148 R N 0.274 120.574 120.500 -0.332 0.000 2.120 148 R HA -0.163 4.174 4.340 -0.004 0.000 0.234 148 R C 2.398 178.490 176.300 -0.348 0.000 1.123 148 R CA 1.249 57.118 56.100 -0.386 0.000 0.975 148 R CB -0.840 29.342 30.300 -0.196 0.000 0.866 148 R HN 0.362 nan 8.270 nan 0.000 0.446 149 R N 0.911 121.253 120.500 -0.263 0.000 2.080 149 R HA -0.121 4.217 4.340 -0.004 0.000 0.236 149 R C 2.189 178.338 176.300 -0.251 0.000 1.137 149 R CA 2.057 58.030 56.100 -0.212 0.000 0.943 149 R CB -0.177 30.033 30.300 -0.151 0.000 0.846 149 R HN 0.200 nan 8.270 nan 0.000 0.431 150 V N -0.250 119.469 119.914 -0.325 0.000 3.041 150 V HA -0.041 4.076 4.120 -0.004 0.000 0.260 150 V C 1.931 177.787 176.094 -0.397 0.000 1.105 150 V CA 1.392 63.501 62.300 -0.318 0.000 1.125 150 V CB -0.688 30.965 31.823 -0.284 0.000 0.730 150 V HN 0.475 nan 8.190 nan 0.000 0.479 151 I N -0.986 119.244 120.570 -0.567 0.000 3.684 151 I HA 0.673 4.840 4.170 -0.004 0.000 0.304 151 I C 1.008 177.031 176.117 -0.156 0.000 1.278 151 I CA 0.481 61.489 61.300 -0.487 0.000 1.272 151 I CB -0.678 36.777 38.000 -0.910 0.000 1.029 151 I HN 0.457 nan 8.210 nan 0.000 0.458 152 G N 2.144 110.842 108.800 -0.170 0.000 2.712 152 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.686 152 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.686 152 G C -0.346 174.503 174.900 -0.085 0.000 1.321 152 G CA -0.325 44.702 45.100 -0.122 0.000 0.813 152 G HN 0.701 nan 8.290 nan 0.000 0.599 153 R N 0.537 120.957 120.500 -0.133 0.000 2.570 153 R HA 0.384 4.721 4.340 -0.004 0.000 0.277 153 R C 0.958 177.170 176.300 -0.147 0.000 1.039 153 R CA 0.388 56.407 56.100 -0.135 0.000 1.065 153 R CB 0.069 30.287 30.300 -0.136 0.000 0.964 153 R HN 0.630 nan 8.270 nan 0.000 0.428 154 S N 3.117 118.763 115.700 -0.091 0.000 2.579 154 S HA -0.063 4.404 4.470 -0.004 0.000 0.275 154 S C -0.569 174.011 174.600 -0.033 0.000 1.345 154 S CA -0.413 57.768 58.200 -0.032 0.000 1.031 154 S CB 0.276 63.452 63.200 -0.040 0.000 0.892 154 S HN 0.522 nan 8.310 nan 0.000 0.529 155 Y N 2.390 122.641 120.300 -0.081 0.000 2.904 155 Y HA 0.105 4.653 4.550 -0.004 0.000 0.336 155 Y C -0.359 175.606 175.900 0.107 0.000 1.263 155 Y CA 0.274 58.380 58.100 0.010 0.000 1.547 155 Y CB 0.001 38.516 38.460 0.091 0.000 1.272 155 Y HN 0.462 nan 8.280 nan 0.000 0.596 156 I N 9.455 129.660 120.570 -0.609 0.000 2.382 156 I HA 0.303 4.471 4.170 -0.004 0.000 0.285 156 I C -2.196 173.396 176.117 -0.876 0.000 1.007 156 I CA -2.201 58.780 61.300 -0.533 0.000 1.142 156 I CB 1.452 39.265 38.000 -0.312 0.000 1.289 156 I HN 0.552 nan 8.210 nan 0.000 0.453 157 P HA 0.318 nan 4.420 nan 0.000 0.276 157 P C -2.655 174.449 177.300 -0.325 0.000 1.252 157 P CA -1.946 60.750 63.100 -0.673 0.000 0.802 157 P CB -0.170 31.003 31.700 -0.879 0.000 1.035 158 P HA 0.046 nan 4.420 nan 0.000 0.269 158 P C 0.844 177.927 177.300 -0.361 0.000 1.215 158 P CA -0.052 62.810 63.100 -0.396 0.000 0.780 158 P CB 0.881 32.182 31.700 -0.665 0.000 0.898 159 K N 1.891 122.150 120.400 -0.234 0.000 2.103 159 K HA -0.176 4.142 4.320 -0.004 0.000 0.207 159 K C 1.900 178.424 176.600 -0.127 0.000 1.048 159 K CA 1.567 57.677 56.287 -0.295 0.000 0.930 159 K CB -0.579 31.545 32.500 -0.627 0.000 0.716 159 K HN 0.475 nan 8.250 nan 0.000 0.444 160 F N -0.081 119.833 119.950 -0.060 0.000 2.250 160 F HA -0.033 4.492 4.527 -0.004 0.000 0.301 160 F C 1.724 177.531 175.800 0.011 0.000 1.077 160 F CA 0.767 58.746 58.000 -0.035 0.000 1.348 160 F CB -0.957 38.003 39.000 -0.066 0.000 1.040 160 F HN -0.073 nan 8.300 nan 0.000 0.509 161 A N -0.338 122.216 122.820 -0.443 0.000 2.209 161 A HA 0.052 4.369 4.320 -0.004 0.000 0.212 161 A C 1.525 179.038 177.584 -0.117 0.000 1.158 161 A CA 0.578 52.460 52.037 -0.258 0.000 0.742 161 A CB -1.575 17.082 19.000 -0.571 0.000 0.790 161 A HN 0.480 nan 8.150 nan 0.000 0.472 162 F N -0.233 119.671 119.950 -0.077 0.000 2.797 162 F HA 0.228 4.753 4.527 -0.004 0.000 0.302 162 F C 1.839 177.560 175.800 -0.132 0.000 1.130 162 F CA -0.040 57.929 58.000 -0.052 0.000 1.387 162 F CB -0.018 38.935 39.000 -0.078 0.000 1.107 162 F HN 0.259 nan 8.300 nan 0.000 0.577 163 G N -0.173 108.651 108.800 0.040 0.000 2.504 163 G HA2 0.192 4.150 3.960 -0.004 0.000 0.257 163 G HA3 0.192 4.150 3.960 -0.004 0.000 0.257 163 G C -1.203 173.799 174.900 0.170 0.000 1.451 163 G CA -0.266 44.799 45.100 -0.059 0.000 1.059 163 G HN 0.063 nan 8.290 nan 0.000 0.550 164 F N -0.487 119.609 119.950 0.243 0.000 2.492 164 F HA 0.705 5.230 4.527 -0.004 0.000 0.327 164 F C 0.233 176.154 175.800 0.201 0.000 1.079 164 F CA -0.603 57.545 58.000 0.247 0.000 0.967 164 F CB 2.011 41.228 39.000 0.361 0.000 1.169 164 F HN 0.629 nan 8.300 nan 0.000 0.472 165 G N 3.260 111.627 108.800 -0.723 0.000 2.571 165 G HA2 0.508 4.465 3.960 -0.004 0.000 0.304 165 G HA3 0.508 4.465 3.960 -0.004 0.000 0.304 165 G C -2.306 172.247 174.900 -0.578 0.000 1.314 165 G CA -0.670 44.194 45.100 -0.392 0.000 0.975 165 G HN 0.716 nan 8.290 nan 0.000 0.485 166 Q N -0.012 119.682 119.800 -0.176 0.000 2.356 166 Q HA 0.783 5.120 4.340 -0.004 0.000 0.270 166 Q C -0.221 175.998 176.000 0.364 0.000 1.058 166 Q CA -0.067 55.760 55.803 0.040 0.000 0.802 166 Q CB 1.742 30.494 28.738 0.024 0.000 1.303 166 Q HN 1.061 nan 8.270 nan 0.000 0.444 167 S N 2.489 118.360 115.700 0.287 0.000 2.705 167 S HA 0.941 5.409 4.470 -0.004 0.000 0.280 167 S C -1.327 172.880 174.600 -0.655 0.000 1.174 167 S CA -0.839 57.441 58.200 0.133 0.000 0.823 167 S CB 1.539 nan 63.200 nan 0.000 1.162 167 S HN 0.573 nan 8.310 nan 0.000 0.487 168 R N 0.210 120.069 120.500 -1.069 0.000 2.647 168 R HA 0.154 4.492 4.340 -0.004 0.000 0.260 168 R C -2.247 173.794 176.300 -0.431 0.000 1.154 168 R CA -0.549 54.940 56.100 -1.018 0.000 1.029 168 R CB 0.643 30.096 30.300 -1.412 0.000 1.262 168 R HN 0.773 nan 8.270 nan 0.000 0.437 169 W N 5.546 126.683 121.300 -0.272 0.000 2.774 169 W HA 0.311 4.968 4.660 -0.004 0.000 0.353 169 W C 0.694 177.129 176.519 -0.139 0.000 1.373 169 W CA 1.312 58.616 57.345 -0.068 0.000 1.432 169 W CB -0.083 29.371 29.460 -0.010 0.000 1.545 169 W HN 0.924 nan 8.180 nan 0.000 0.531 170 G N 4.596 113.456 108.800 0.100 0.000 2.901 170 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.194 170 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.194 170 G C -0.395 174.545 174.900 0.067 0.000 1.020 170 G CA -0.593 44.488 45.100 -0.033 0.000 0.787 170 G HN 0.191 nan 8.290 nan 0.000 0.477 171 Y N 2.249 122.545 120.300 -0.007 0.000 2.677 171 Y HA 0.428 4.976 4.550 -0.004 0.000 0.335 171 Y C 1.722 177.671 175.900 0.081 0.000 1.162 171 Y CA 0.784 58.777 58.100 -0.179 0.000 1.483 171 Y CB 1.055 39.150 38.460 -0.609 0.000 1.209 171 Y HN 0.254 nan 8.280 nan 0.000 0.528 172 T N -1.534 113.194 114.554 0.290 0.000 3.010 172 T HA 0.110 4.457 4.350 -0.004 0.000 0.253 172 T C 0.503 175.375 174.700 0.288 0.000 0.939 172 T CA 0.552 62.870 62.100 0.362 0.000 0.910 172 T CB -0.150 68.832 68.868 0.190 0.000 1.226 172 T HN 0.540 nan 8.240 nan 0.000 0.508 173 T N -0.295 114.354 114.554 0.159 0.000 2.952 173 T HA 0.528 4.876 4.350 -0.004 0.000 0.286 173 T C 0.898 175.637 174.700 0.066 0.000 1.024 173 T CA -0.760 61.305 62.100 -0.059 0.000 1.029 173 T CB 2.034 70.855 68.868 -0.078 0.000 1.094 173 T HN 0.094 nan 8.240 nan 0.000 0.515 174 K N 0.302 120.542 120.400 -0.266 0.000 2.074 174 K HA -0.203 4.115 4.320 -0.004 0.000 0.209 174 K C 2.190 178.876 176.600 0.143 0.000 1.048 174 K CA 1.930 58.094 56.287 -0.205 0.000 0.926 174 K CB -0.158 32.125 32.500 -0.362 0.000 0.713 174 K HN 0.827 nan 8.250 nan 0.000 0.444 175 E N 0.870 121.102 120.200 0.053 0.000 2.085 175 E HA -0.236 4.112 4.350 -0.004 0.000 0.194 175 E C 1.328 177.964 176.600 0.062 0.000 0.994 175 E CA 1.514 57.951 56.400 0.062 0.000 0.801 175 E CB 0.107 29.815 29.700 0.013 0.000 0.743 175 E HN 0.240 nan 8.360 nan 0.000 0.453 176 D N -0.208 120.214 120.400 0.037 0.000 2.097 176 D HA -0.170 4.467 4.640 -0.004 0.000 0.195 176 D C 1.758 177.888 176.300 -0.283 0.000 0.989 176 D CA 1.097 55.030 54.000 -0.111 0.000 0.827 176 D CB -0.484 40.231 40.800 -0.142 0.000 0.966 176 D HN 0.255 nan 8.370 nan 0.000 0.456 177 F N 0.959 120.900 119.950 -0.016 0.000 2.186 177 F HA 0.007 4.532 4.527 -0.004 0.000 0.299 177 F C 2.588 178.421 175.800 0.054 0.000 1.090 177 F CA 0.751 58.764 58.000 0.021 0.000 1.307 177 F CB -0.171 39.050 39.000 0.369 0.000 1.019 177 F HN -0.187 nan 8.300 nan 0.000 0.489 178 R N 0.044 120.721 120.500 0.295 0.000 2.092 178 R HA -0.091 4.246 4.340 -0.004 0.000 0.231 178 R C 2.428 178.760 176.300 0.053 0.000 1.119 178 R CA 1.091 57.291 56.100 0.166 0.000 0.970 178 R CB -0.666 29.738 30.300 0.173 0.000 0.864 178 R HN 0.277 nan 8.270 nan 0.000 0.440 179 A N 0.607 123.441 122.820 0.024 0.000 1.930 179 A HA -0.096 4.222 4.320 -0.004 0.000 0.217 179 A C 2.308 179.875 177.584 -0.029 0.000 1.175 179 A CA 1.226 53.254 52.037 -0.016 0.000 0.627 179 A CB -0.410 18.595 19.000 0.007 0.000 0.815 179 A HN 0.104 nan 8.150 nan 0.000 0.443 180 V N -0.020 119.898 119.914 0.007 0.000 2.295 180 V HA -0.259 3.859 4.120 -0.004 0.000 0.246 180 V C 3.058 179.243 176.094 0.152 0.000 1.049 180 V CA 1.969 64.359 62.300 0.149 0.000 1.024 180 V CB -1.385 30.444 31.823 0.010 0.000 0.648 180 V HN 0.606 nan 8.190 nan 0.000 0.447 181 A N 0.061 122.918 122.820 0.063 0.000 1.883 181 A HA -0.301 4.017 4.320 -0.004 0.000 0.217 181 A C 2.347 179.921 177.584 -0.016 0.000 1.186 181 A CA 2.407 54.464 52.037 0.034 0.000 0.624 181 A CB -0.544 18.453 19.000 -0.005 0.000 0.822 181 A HN 0.549 nan 8.150 nan 0.000 0.444 182 K N -0.710 119.645 120.400 -0.074 0.000 2.057 182 K HA -0.088 4.229 4.320 -0.004 0.000 0.207 182 K C 1.978 178.417 176.600 -0.267 0.000 1.049 182 K CA 1.459 57.663 56.287 -0.139 0.000 0.931 182 K CB -0.550 31.877 32.500 -0.123 0.000 0.714 182 K HN 0.373 nan 8.250 nan 0.000 0.440 183 G N -0.543 107.969 108.800 -0.480 0.000 2.408 183 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.217 183 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.217 183 G C 1.073 175.513 174.900 -0.767 0.000 1.150 183 G CA 0.749 45.155 45.100 -1.157 0.000 0.776 183 G HN 0.297 nan 8.290 nan 0.000 0.542 184 Y N 0.378 120.505 120.300 -0.288 0.000 2.201 184 Y HA 0.138 4.685 4.550 -0.004 0.000 0.292 184 Y C 3.080 178.918 175.900 -0.104 0.000 1.119 184 Y CA 0.963 59.041 58.100 -0.037 0.000 1.127 184 Y CB 0.036 38.555 38.460 0.098 0.000 1.019 184 Y HN -0.062 nan 8.280 nan 0.000 0.514 185 R N 0.479 120.986 120.500 0.012 0.000 2.090 185 R HA -0.109 4.228 4.340 -0.004 0.000 0.228 185 R C 1.803 177.946 176.300 -0.262 0.000 1.110 185 R CA 1.251 57.298 56.100 -0.089 0.000 0.973 185 R CB -0.434 29.823 30.300 -0.071 0.000 0.869 185 R HN 0.520 nan 8.270 nan 0.000 0.440 186 E N 0.384 120.434 120.200 -0.251 0.000 2.274 186 E HA -0.053 4.294 4.350 -0.004 0.000 0.194 186 E C 0.964 177.365 176.600 -0.331 0.000 0.996 186 E CA 0.462 56.682 56.400 -0.300 0.000 0.840 186 E CB 0.052 29.630 29.700 -0.203 0.000 0.772 186 E HN 0.297 nan 8.360 nan 0.000 0.491 187 N N 0.340 118.894 118.700 -0.244 0.000 2.270 187 N HA -0.023 4.714 4.740 -0.004 0.000 0.198 187 N C -0.530 174.977 175.510 -0.005 0.000 1.117 187 N CA 0.202 53.186 53.050 -0.110 0.000 0.845 187 N CB 0.368 38.809 38.487 -0.077 0.000 0.980 187 N HN 0.213 nan 8.380 nan 0.000 0.486 188 H N -0.377 118.685 119.070 -0.013 0.000 2.791 188 H HA -0.149 4.405 4.556 -0.004 0.000 0.302 188 H C -0.170 175.156 175.328 -0.003 0.000 1.198 188 H CA 0.589 56.632 56.048 -0.009 0.000 1.145 188 H CB -1.957 27.796 29.762 -0.016 0.000 1.385 188 H HN 0.301 nan 8.280 nan 0.000 0.409 189 I N 1.902 122.530 120.570 0.097 0.000 2.325 189 I HA 0.185 4.353 4.170 -0.004 0.000 0.291 189 I C -1.840 174.360 176.117 0.138 0.000 1.019 189 I CA -1.683 59.691 61.300 0.125 0.000 1.302 189 I CB 1.250 39.339 38.000 0.148 0.000 1.401 189 I HN -0.183 nan 8.210 nan 0.000 0.485 190 P HA 0.297 nan 4.420 nan 0.000 0.269 190 P C -0.688 176.580 177.300 -0.053 0.000 1.209 190 P CA 0.031 62.926 63.100 -0.343 0.000 0.776 190 P CB 0.832 31.895 31.700 -1.061 0.000 0.876 191 I N 0.853 121.425 120.570 0.004 0.000 2.800 191 I HA 0.319 4.486 4.170 -0.004 0.000 0.294 191 I C -1.616 174.606 176.117 0.175 0.000 1.538 191 I CA -0.452 60.981 61.300 0.223 0.000 1.010 191 I CB 2.251 40.250 38.000 -0.001 0.000 1.381 191 I HN 0.232 nan 8.210 nan 0.000 0.462 198 I N -1.321 119.317 120.570 0.113 0.000 2.657 198 I HA -0.114 4.054 4.170 -0.004 0.000 0.261 198 I C 0.785 177.001 176.117 0.165 0.000 1.212 198 I CA 1.295 62.633 61.300 0.063 0.000 1.453 198 I CB -0.170 37.749 38.000 -0.135 0.000 1.092 198 I HN 0.080 nan 8.210 nan 0.000 0.452 199 D N 1.021 121.600 120.400 0.298 0.000 2.348 199 D HA -0.075 4.562 4.640 -0.004 0.000 0.216 199 D C 0.976 177.390 176.300 0.191 0.000 0.970 199 D CA 0.613 54.739 54.000 0.211 0.000 0.889 199 D CB -0.182 40.782 40.800 0.274 0.000 0.912 199 D HN 0.637 nan 8.370 nan 0.000 0.524 203 D N 4.733 124.866 120.400 -0.444 0.000 2.686 203 D HA -0.235 4.402 4.640 -0.004 0.000 0.235 203 D C -0.549 175.510 176.300 -0.401 0.000 1.160 203 D CA 1.519 55.222 54.000 -0.495 0.000 0.645 203 D CB -0.882 39.763 40.800 -0.258 0.000 1.039 203 D HN 0.742 nan 8.370 nan 0.000 0.423 204 F N -2.842 117.012 119.950 -0.160 0.000 3.069 204 F HA -0.299 4.225 4.527 -0.004 0.000 0.285 204 F C 0.902 176.576 175.800 -0.209 0.000 0.827 204 F CA 0.837 58.745 58.000 -0.154 0.000 1.108 204 F CB -2.184 36.806 39.000 -0.018 0.000 1.252 204 F HN 0.073 nan 8.300 nan 0.000 0.483 205 K N 1.057 121.314 120.400 -0.238 0.000 2.262 205 K HA 0.271 4.589 4.320 -0.004 0.000 0.282 205 K C 0.139 176.604 176.600 -0.225 0.000 1.066 205 K CA -0.755 55.334 56.287 -0.329 0.000 0.901 205 K CB 0.522 32.561 32.500 -0.769 0.000 1.089 205 K HN -0.043 nan 8.250 nan 0.000 0.476 206 D N 2.240 122.580 120.400 -0.099 0.000 2.525 206 D HA -0.089 4.548 4.640 -0.004 0.000 0.235 206 D C 0.115 176.241 176.300 -0.290 0.000 1.137 206 D CA 0.675 54.462 54.000 -0.356 0.000 0.868 206 D CB 0.072 40.653 40.800 -0.365 0.000 1.180 206 D HN 0.450 nan 8.370 nan 0.000 0.465 207 F N -1.492 118.361 119.950 -0.163 0.000 3.043 207 F HA -0.260 4.265 4.527 -0.004 0.000 0.290 207 F C 0.919 176.349 175.800 -0.618 0.000 0.844 207 F CA 0.758 58.567 58.000 -0.318 0.000 1.184 207 F CB -2.638 36.095 39.000 -0.446 0.000 1.246 207 F HN 0.293 nan 8.300 nan 0.000 0.536 208 T N -2.347 112.080 114.554 -0.212 0.000 2.907 208 T HA 0.905 5.253 4.350 -0.004 0.000 0.290 208 T C -0.282 174.415 174.700 -0.005 0.000 1.066 208 T CA -0.339 61.659 62.100 -0.170 0.000 1.012 208 T CB 2.669 71.423 68.868 -0.190 0.000 1.184 208 T HN 0.911 nan 8.240 nan 0.000 0.522 209 V N -0.515 119.429 119.914 0.051 0.000 2.823 209 V HA 0.613 4.730 4.120 -0.004 0.000 0.312 209 V C -0.066 176.021 176.094 -0.012 0.000 1.072 209 V CA -1.268 60.992 62.300 -0.068 0.000 0.937 209 V CB 1.718 33.340 31.823 -0.334 0.000 1.013 209 V HN 1.053 nan 8.190 nan 0.000 0.430 210 N N 2.627 121.355 118.700 0.046 0.000 2.414 210 N HA -0.018 4.720 4.740 -0.004 0.000 0.268 210 N C 1.084 176.649 175.510 0.093 0.000 1.286 210 N CA 0.906 53.987 53.050 0.051 0.000 0.896 210 N CB 1.101 39.633 38.487 0.076 0.000 1.093 210 N HN 0.965 nan 8.380 nan 0.000 0.480 211 E N 3.712 123.930 120.200 0.031 0.000 2.106 211 E HA -0.183 4.165 4.350 -0.004 0.000 0.192 211 E C 1.421 178.029 176.600 0.014 0.000 0.984 211 E CA 0.630 57.056 56.400 0.043 0.000 0.806 211 E CB 0.078 29.794 29.700 0.027 0.000 0.750 211 E HN 0.527 nan 8.360 nan 0.000 0.458 212 K N 0.968 121.351 120.400 -0.027 0.000 2.025 212 K HA -0.107 4.210 4.320 -0.004 0.000 0.207 212 K C 1.493 178.019 176.600 -0.123 0.000 1.049 212 K CA 1.247 57.498 56.287 -0.061 0.000 0.933 212 K CB -0.006 32.454 32.500 -0.067 0.000 0.714 212 K HN 0.075 nan 8.250 nan 0.000 0.438 213 N N -0.355 118.228 118.700 -0.195 0.000 2.376 213 N HA -0.039 4.698 4.740 -0.004 0.000 0.177 213 N C -0.185 174.865 175.510 -0.766 0.000 1.024 213 N CA 0.687 53.441 53.050 -0.493 0.000 0.893 213 N CB 0.259 38.381 38.487 -0.608 0.000 0.980 213 N HN 0.050 nan 8.380 nan 0.000 0.439 214 F N 0.457 120.390 119.950 -0.029 0.000 2.646 214 F HA 0.354 4.878 4.527 -0.004 0.000 0.336 214 F C -1.698 174.140 175.800 0.063 0.000 1.437 214 F CA -1.723 56.288 58.000 0.017 0.000 1.142 214 F CB 1.635 40.671 39.000 0.060 0.000 1.530 214 F HN -0.128 nan 8.300 nan 0.000 0.591 215 P HA -0.098 nan 4.420 nan 0.000 0.221 215 P C 0.291 177.683 177.300 0.154 0.000 1.150 215 P CA 1.249 64.422 63.100 0.122 0.000 0.800 215 P CB 0.602 32.337 31.700 0.059 0.000 0.787 216 D N -1.145 119.367 120.400 0.186 0.000 2.607 216 D HA 0.089 4.727 4.640 -0.004 0.000 0.318 216 D C 0.498 176.946 176.300 0.247 0.000 1.212 216 D CA -0.967 53.139 54.000 0.177 0.000 0.861 216 D CB -0.430 40.440 40.800 0.116 0.000 1.064 216 D HN -0.246 nan 8.370 nan 0.000 0.500 217 F N 2.414 122.434 119.950 0.117 0.000 2.134 217 F HA 0.041 4.565 4.527 -0.004 0.000 0.299 217 F C -1.034 174.796 175.800 0.050 0.000 1.097 217 F CA 0.825 58.884 58.000 0.098 0.000 1.264 217 F CB -0.859 38.151 39.000 0.018 0.000 1.001 217 F HN 0.242 nan 8.300 nan 0.000 0.479 218 P HA -0.215 nan 4.420 nan 0.000 0.216 218 P C 1.723 178.934 177.300 -0.149 0.000 1.153 218 P CA 1.844 64.856 63.100 -0.147 0.000 0.858 218 P CB -0.163 31.509 31.700 -0.046 0.000 0.789 219 E N -1.043 119.129 120.200 -0.046 0.000 2.051 219 E HA -0.197 4.150 4.350 -0.004 0.000 0.192 219 E C 1.856 178.430 176.600 -0.043 0.000 0.991 219 E CA 1.199 57.583 56.400 -0.027 0.000 0.799 219 E CB -0.758 28.965 29.700 0.038 0.000 0.748 219 E HN 0.181 nan 8.360 nan 0.000 0.449 220 F N 0.754 120.612 119.950 -0.154 0.000 2.234 220 F HA -0.141 4.384 4.527 -0.004 0.000 0.299 220 F C 2.172 177.787 175.800 -0.308 0.000 1.087 220 F CA 0.842 58.747 58.000 -0.158 0.000 1.340 220 F CB -0.084 38.904 39.000 -0.021 0.000 1.031 220 F HN -0.154 nan 8.300 nan 0.000 0.500 221 V N 0.567 120.190 119.914 -0.485 0.000 2.407 221 V HA -0.304 3.813 4.120 -0.004 0.000 0.248 221 V C 2.460 178.288 176.094 -0.444 0.000 1.055 221 V CA 2.253 64.200 62.300 -0.588 0.000 1.049 221 V CB -0.720 30.707 31.823 -0.660 0.000 0.662 221 V HN 0.296 nan 8.190 nan 0.000 0.455 222 K N 0.316 120.516 120.400 -0.333 0.000 2.103 222 K HA -0.117 4.201 4.320 -0.004 0.000 0.204 222 K C 1.339 177.782 176.600 -0.262 0.000 1.052 222 K CA 0.652 56.787 56.287 -0.254 0.000 0.945 222 K CB 0.013 32.408 32.500 -0.175 0.000 0.722 222 K HN 0.621 nan 8.250 nan 0.000 0.443 226 D N 1.879 122.167 120.400 -0.186 0.000 2.311 226 D HA -0.128 4.509 4.640 -0.004 0.000 0.212 226 D C 0.765 176.992 176.300 -0.122 0.000 0.972 226 D CA 1.201 55.117 54.000 -0.139 0.000 0.887 226 D CB 0.203 40.929 40.800 -0.124 0.000 0.915 226 D HN 0.415 nan 8.370 nan 0.000 0.497 227 Q N 0.116 119.832 119.800 -0.139 0.000 2.204 227 Q HA 0.069 4.406 4.340 -0.004 0.000 0.209 227 Q C -0.421 175.514 176.000 -0.108 0.000 0.861 227 Q CA -0.159 55.577 55.803 -0.112 0.000 0.971 227 Q CB 0.811 29.480 28.738 -0.115 0.000 1.095 227 Q HN 0.013 nan 8.270 nan 0.000 0.486 228 E N 0.217 120.340 120.200 -0.129 0.000 2.389 228 E HA -0.212 4.135 4.350 -0.004 0.000 0.243 228 E C -0.974 175.535 176.600 -0.151 0.000 1.154 228 E CA 0.782 57.103 56.400 -0.133 0.000 0.723 228 E CB -1.684 27.972 29.700 -0.073 0.000 1.261 228 E HN 0.427 nan 8.360 nan 0.000 0.390 229 L N 0.647 121.753 121.223 -0.195 0.000 2.319 229 L HA 0.422 4.759 4.340 -0.004 0.000 0.281 229 L C 0.652 177.346 176.870 -0.294 0.000 1.005 229 L CA -0.440 54.275 54.840 -0.209 0.000 0.828 229 L CB 1.486 43.444 42.059 -0.169 0.000 1.227 229 L HN -0.173 nan 8.230 nan 0.000 0.415 230 R N 3.825 124.115 120.500 -0.350 0.000 2.229 230 R HA 0.532 4.870 4.340 -0.004 0.000 0.328 230 R C -0.837 175.256 176.300 -0.345 0.000 1.009 230 R CA -0.664 55.173 56.100 -0.439 0.000 0.864 230 R CB 1.283 31.139 30.300 -0.739 0.000 1.085 230 R HN 0.505 nan 8.270 nan 0.000 0.453 231 L N 4.676 125.707 121.223 -0.319 0.000 2.367 231 L HA 0.253 4.590 4.340 -0.004 0.000 0.275 231 L C 0.019 176.746 176.870 -0.238 0.000 1.129 231 L CA -0.119 54.571 54.840 -0.250 0.000 0.839 231 L CB 0.607 42.504 42.059 -0.271 0.000 1.133 231 L HN 0.444 nan 8.230 nan 0.000 0.453 232 I N 4.721 125.190 120.570 -0.168 0.000 2.502 232 I HA 0.330 4.497 4.170 -0.004 0.000 0.276 232 I C -2.374 173.891 176.117 0.246 0.000 1.057 232 I CA -2.122 59.138 61.300 -0.067 0.000 1.163 232 I CB 0.859 38.745 38.000 -0.188 0.000 1.288 232 I HN 0.263 nan 8.210 nan 0.000 0.479 233 P HA 0.397 nan 4.420 nan 0.000 0.284 233 P C -0.003 177.396 177.300 0.165 0.000 1.258 233 P CA -0.541 62.555 63.100 -0.007 0.000 0.824 233 P CB 1.807 33.199 31.700 -0.514 0.000 1.038 234 I N 2.434 122.961 120.570 -0.071 0.000 2.581 234 I HA 0.269 4.436 4.170 -0.004 0.000 0.288 234 I C -0.495 175.524 176.117 -0.162 0.000 1.047 234 I CA -0.428 60.477 61.300 -0.658 0.000 1.374 234 I CB 0.292 37.631 38.000 -1.102 0.000 1.423 234 I HN 0.090 nan 8.210 nan 0.000 0.549 235 I N 6.062 126.509 120.570 -0.205 0.000 2.498 235 I HA 0.358 4.525 4.170 -0.004 0.000 0.290 235 I C -0.784 175.263 176.117 -0.116 0.000 1.032 235 I CA -0.586 60.609 61.300 -0.173 0.000 1.073 235 I CB 1.650 39.529 38.000 -0.201 0.000 1.251 235 I HN 0.479 nan 8.210 nan 0.000 0.426 236 D N 3.556 123.906 120.400 -0.084 0.000 2.277 236 D HA 0.429 5.067 4.640 -0.004 0.000 0.250 236 D C 0.864 177.239 176.300 0.125 0.000 1.032 236 D CA -0.382 53.624 54.000 0.010 0.000 0.947 236 D CB 2.233 43.054 40.800 0.036 0.000 1.159 236 D HN 0.594 nan 8.370 nan 0.000 0.460 237 A N 1.472 124.372 122.820 0.133 0.000 1.969 237 A HA 0.098 4.415 4.320 -0.004 0.000 0.218 237 A C 1.269 179.040 177.584 0.311 0.000 1.169 237 A CA 1.270 53.429 52.037 0.202 0.000 0.635 237 A CB -0.557 18.540 19.000 0.161 0.000 0.810 237 A HN 0.497 nan 8.150 nan 0.000 0.445 238 G N -0.398 108.557 108.800 0.258 0.000 2.355 238 G HA2 0.466 4.424 3.960 -0.004 0.000 0.276 238 G HA3 0.466 4.424 3.960 -0.004 0.000 0.276 238 G C -0.638 174.342 174.900 0.133 0.000 1.198 238 G CA -0.229 44.985 45.100 0.189 0.000 0.876 238 G HN 0.146 nan 8.290 nan 0.000 0.478 239 V N 3.709 123.712 119.914 0.148 0.000 2.364 239 V HA 0.198 4.316 4.120 -0.004 0.000 0.272 239 V C 0.791 176.949 176.094 0.106 0.000 1.036 239 V CA -0.873 61.588 62.300 0.268 0.000 0.880 239 V CB 1.161 33.302 31.823 0.530 0.000 0.991 239 V HN 0.816 nan 8.190 nan 0.000 0.460 240 K N 4.140 124.639 120.400 0.164 0.000 2.484 240 K HA 0.116 4.433 4.320 -0.004 0.000 0.280 240 K C -0.386 176.153 176.600 -0.102 0.000 1.013 240 K CA -0.264 56.003 56.287 -0.032 0.000 1.029 240 K CB 0.631 33.075 32.500 -0.094 0.000 0.902 240 K HN 0.490 nan 8.250 nan 0.000 0.481 241 V N 5.312 124.967 119.914 -0.432 0.000 2.421 241 V HA 0.068 4.186 4.120 -0.004 0.000 0.271 241 V C 0.134 175.827 176.094 -0.667 0.000 1.031 241 V CA 0.452 62.249 62.300 -0.838 0.000 1.032 241 V CB 0.132 31.523 31.823 -0.721 0.000 1.009 241 V HN 0.860 nan 8.190 nan 0.000 0.477 242 E N 4.482 124.195 120.200 -0.812 0.000 2.397 242 E HA 0.228 4.576 4.350 -0.004 0.000 0.293 242 E C -0.645 175.900 176.600 -0.091 0.000 0.930 242 E CA -0.820 55.398 56.400 -0.303 0.000 0.793 242 E CB 1.338 30.971 29.700 -0.113 0.000 1.259 242 E HN 0.614 nan 8.360 nan 0.000 0.406 243 K N 2.362 122.761 120.400 -0.002 0.000 2.511 243 K HA 0.049 4.367 4.320 -0.004 0.000 0.280 243 K C 0.792 177.497 176.600 0.176 0.000 1.008 243 K CA 1.797 58.173 56.287 0.148 0.000 1.050 243 K CB 0.085 32.638 32.500 0.088 0.000 0.889 243 K HN 0.819 nan 8.250 nan 0.000 0.484 244 G N 3.116 112.048 108.800 0.219 0.000 2.184 244 G HA2 -0.324 3.633 3.960 -0.004 0.000 0.264 244 G HA3 -0.324 3.633 3.960 -0.004 0.000 0.264 244 G C -0.358 174.684 174.900 0.238 0.000 0.975 244 G CA 0.606 45.813 45.100 0.178 0.000 0.642 244 G HN 0.743 nan 8.290 nan 0.000 0.536 245 Y N 2.034 122.428 120.300 0.157 0.000 2.486 245 Y HA 0.575 5.123 4.550 -0.004 0.000 0.348 245 Y C 1.276 177.306 175.900 0.216 0.000 1.000 245 Y CA -0.605 57.584 58.100 0.149 0.000 1.253 245 Y CB 1.056 39.589 38.460 0.122 0.000 1.140 245 Y HN 0.200 nan 8.280 nan 0.000 0.526 246 E N 3.454 123.688 120.200 0.057 0.000 2.110 246 E HA -0.129 4.218 4.350 -0.004 0.000 0.193 246 E C 1.519 178.062 176.600 -0.095 0.000 0.988 246 E CA 1.795 58.189 56.400 -0.010 0.000 0.804 246 E CB -0.086 29.629 29.700 0.026 0.000 0.745 246 E HN 0.656 nan 8.360 nan 0.000 0.458 247 V N 0.384 120.061 119.914 -0.394 0.000 2.295 247 V HA -0.263 3.855 4.120 -0.004 0.000 0.246 247 V C 2.106 178.269 176.094 0.115 0.000 1.049 247 V CA 2.111 64.306 62.300 -0.174 0.000 1.024 247 V CB -0.878 30.760 31.823 -0.308 0.000 0.648 247 V HN 0.410 nan 8.190 nan 0.000 0.447 248 Y N 1.534 121.655 120.300 -0.299 0.000 2.097 248 Y HA -0.251 4.296 4.550 -0.004 0.000 0.282 248 Y C 2.648 178.692 175.900 0.240 0.000 1.152 248 Y CA 2.148 60.370 58.100 0.203 0.000 1.136 248 Y CB -0.358 38.206 38.460 0.174 0.000 0.975 248 Y HN 0.265 nan 8.280 nan 0.000 0.498 249 E N 0.454 120.598 120.200 -0.094 0.000 2.085 249 E HA -0.234 4.114 4.350 -0.004 0.000 0.194 249 E C 2.072 178.545 176.600 -0.211 0.000 0.994 249 E CA 1.816 58.093 56.400 -0.205 0.000 0.801 249 E CB -0.315 29.377 29.700 -0.014 0.000 0.743 249 E HN 0.718 nan 8.360 nan 0.000 0.453 250 E N 0.043 120.180 120.200 -0.104 0.000 2.106 250 E HA -0.091 4.257 4.350 -0.004 0.000 0.192 250 E C 2.166 178.442 176.600 -0.541 0.000 0.984 250 E CA 0.837 57.128 56.400 -0.183 0.000 0.806 250 E CB -0.212 29.561 29.700 0.123 0.000 0.750 250 E HN 0.298 nan 8.360 nan 0.000 0.458 251 G N 0.783 109.259 108.800 -0.541 0.000 2.418 251 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.217 251 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.217 251 G C 1.720 176.081 174.900 -0.900 0.000 1.158 251 G CA 0.708 45.071 45.100 -1.229 0.000 0.771 251 G HN 0.109 nan 8.290 nan 0.000 0.545 252 V N 0.759 120.425 119.914 -0.413 0.000 2.261 252 V HA -0.130 3.988 4.120 -0.004 0.000 0.246 252 V C 2.850 178.735 176.094 -0.348 0.000 1.047 252 V CA 1.910 64.042 62.300 -0.279 0.000 1.015 252 V CB -0.332 31.293 31.823 -0.330 0.000 0.642 252 V HN 0.206 nan 8.190 nan 0.000 0.446 253 K N 0.308 120.486 120.400 -0.370 0.000 2.097 253 K HA -0.087 4.231 4.320 -0.004 0.000 0.206 253 K C 1.580 177.923 176.600 -0.429 0.000 1.049 253 K CA 1.124 57.216 56.287 -0.325 0.000 0.933 253 K CB -0.363 31.977 32.500 -0.266 0.000 0.717 253 K HN 0.486 nan 8.250 nan 0.000 0.442 254 N N 1.324 119.612 118.700 -0.686 0.000 2.270 254 N HA -0.014 4.724 4.740 -0.004 0.000 0.198 254 N C -0.564 174.351 175.510 -0.992 0.000 1.117 254 N CA 0.021 52.492 53.050 -0.964 0.000 0.845 254 N CB 0.247 37.801 38.487 -1.555 0.000 0.980 254 N HN 0.111 nan 8.380 nan 0.000 0.486 255 N N 0.766 119.070 118.700 -0.661 0.000 2.725 255 N HA -0.206 4.531 4.740 -0.004 0.000 0.251 255 N C -0.500 174.799 175.510 -0.351 0.000 1.031 255 N CA 0.542 53.350 53.050 -0.405 0.000 0.720 255 N CB -1.492 36.848 38.487 -0.246 0.000 0.930 255 N HN 0.396 nan 8.380 nan 0.000 0.543 256 Y N -1.303 118.688 120.300 -0.515 0.000 2.466 256 Y HA 0.290 4.838 4.550 -0.004 0.000 0.272 256 Y C 0.795 176.525 175.900 -0.284 0.000 1.169 256 Y CA -0.224 57.577 58.100 -0.499 0.000 1.285 256 Y CB 0.212 38.104 38.460 -0.947 0.000 1.078 256 Y HN 0.063 nan 8.280 nan 0.000 0.523 257 F N -1.200 118.794 119.950 0.073 0.000 2.399 257 F HA 0.371 4.895 4.527 -0.004 0.000 0.328 257 F C 0.619 176.482 175.800 0.105 0.000 1.084 257 F CA -2.012 56.054 58.000 0.109 0.000 1.053 257 F CB 0.350 39.346 39.000 -0.006 0.000 1.209 257 F HN -0.291 nan 8.300 nan 0.000 0.502 258 C N 2.401 121.938 119.300 0.396 0.000 2.653 258 C HA 0.323 4.781 4.460 -0.004 0.000 0.421 258 C C 0.380 175.518 174.990 0.247 0.000 1.334 258 C CA -0.710 58.479 59.018 0.284 0.000 1.885 258 C CB -0.812 27.107 27.740 0.298 0.000 2.645 258 C HN 0.623 nan 8.230 nan 0.000 0.601 259 K N 1.940 122.495 120.400 0.257 0.000 2.328 259 K HA 0.492 4.810 4.320 -0.004 0.000 0.246 259 K C -0.111 176.683 176.600 0.323 0.000 0.955 259 K CA -0.629 55.793 56.287 0.226 0.000 0.817 259 K CB 1.464 34.042 32.500 0.129 0.000 1.208 259 K HN 0.600 nan 8.250 nan 0.000 0.432 260 R N 1.203 121.878 120.500 0.291 0.000 2.801 260 R HA -0.036 4.302 4.340 -0.004 0.000 0.273 260 R C 1.258 177.645 176.300 0.146 0.000 1.080 260 R CA 0.105 56.390 56.100 0.309 0.000 1.197 260 R CB 0.266 30.721 30.300 0.258 0.000 1.109 260 R HN 0.812 nan 8.270 nan 0.000 0.535 261 E N 0.772 121.021 120.200 0.082 0.000 2.209 261 E HA -0.226 4.122 4.350 -0.004 0.000 0.196 261 E C 0.633 177.149 176.600 -0.139 0.000 0.993 261 E CA 1.605 57.846 56.400 -0.264 0.000 0.819 261 E CB -0.157 29.411 29.700 -0.220 0.000 0.745 261 E HN 0.640 nan 8.360 nan 0.000 0.477 262 D N 0.201 120.584 120.400 -0.027 0.000 2.363 262 D HA 0.008 4.645 4.640 -0.004 0.000 0.226 262 D C 1.433 177.722 176.300 -0.019 0.000 1.020 262 D CA 0.773 54.762 54.000 -0.018 0.000 0.892 262 D CB 0.138 40.945 40.800 0.012 0.000 0.900 262 D HN 0.394 nan 8.370 nan 0.000 0.531 263 G N 0.143 108.932 108.800 -0.018 0.000 2.176 263 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.253 263 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.253 263 G C 0.399 175.305 174.900 0.010 0.000 0.979 263 G CA 0.449 45.543 45.100 -0.010 0.000 0.641 263 G HN 0.834 nan 8.290 nan 0.000 0.530 264 S N 0.535 116.253 115.700 0.030 0.000 2.585 264 S HA 0.462 4.930 4.470 -0.004 0.000 0.273 264 S C -0.147 174.471 174.600 0.031 0.000 1.339 264 S CA -0.324 57.893 58.200 0.027 0.000 1.028 264 S CB 1.481 64.706 63.200 0.041 0.000 0.906 264 S HN 0.198 nan 8.310 nan 0.000 0.528 265 D N 1.812 122.179 120.400 -0.054 0.000 2.382 265 D HA 0.142 4.779 4.640 -0.004 0.000 0.259 265 D C -0.254 175.991 176.300 -0.091 0.000 1.224 265 D CA 0.105 53.982 54.000 -0.205 0.000 0.894 265 D CB 0.024 40.419 40.800 -0.675 0.000 1.127 265 D HN 0.548 nan 8.370 nan 0.000 0.487 266 F N 3.056 122.926 119.950 -0.133 0.000 2.529 266 F HA 0.093 4.617 4.527 -0.004 0.000 0.365 266 F C -0.241 175.484 175.800 -0.126 0.000 1.102 266 F CA -0.258 57.679 58.000 -0.105 0.000 1.271 266 F CB 0.610 39.524 39.000 -0.143 0.000 1.120 266 F HN 0.017 nan 8.300 nan 0.000 0.579 267 V N 6.414 125.756 119.914 -0.954 0.000 2.370 267 V HA 0.702 4.819 4.120 -0.004 0.000 0.283 267 V C -0.068 175.299 176.094 -1.211 0.000 1.023 267 V CA -0.469 61.329 62.300 -0.837 0.000 0.857 267 V CB 0.779 32.313 31.823 -0.482 0.000 0.985 267 V HN 1.004 nan 8.190 nan 0.000 0.443 268 A N 4.242 126.449 122.820 -1.022 0.000 2.355 268 A HA 0.905 5.223 4.320 -0.004 0.000 0.317 268 A C -0.017 177.123 177.584 -0.740 0.000 1.094 268 A CA -0.463 51.081 52.037 -0.822 0.000 0.764 268 A CB 1.494 20.047 19.000 -0.744 0.000 1.230 268 A HN 1.204 nan 8.150 nan 0.000 0.448 269 A N 1.962 124.311 122.820 -0.785 0.000 2.362 269 A HA 0.632 4.950 4.320 -0.004 0.000 0.276 269 A C 0.216 177.250 177.584 -0.917 0.000 1.153 269 A CA -0.078 51.444 52.037 -0.859 0.000 0.813 269 A CB -0.152 17.986 19.000 -1.437 0.000 1.081 269 A HN 1.460 nan 8.150 nan 0.000 0.507 270 V N 0.587 119.968 119.914 -0.889 0.000 3.703 270 V HA 0.319 4.437 4.120 -0.004 0.000 0.306 270 V C 0.932 176.535 176.094 -0.818 0.000 1.407 270 V CA -0.785 60.636 62.300 -1.465 0.000 0.974 270 V CB -0.405 30.760 31.823 -1.097 0.000 1.188 270 V HN 1.073 nan 8.190 nan 0.000 0.477 271 W N 0.293 121.330 121.300 -0.438 0.000 2.305 271 W HA -0.065 4.592 4.660 -0.004 0.000 0.308 271 W C -0.707 175.578 176.519 -0.391 0.000 1.226 271 W CA 1.817 58.929 57.345 -0.388 0.000 1.253 271 W CB -1.736 27.366 29.460 -0.598 0.000 1.146 271 W HN 0.477 nan 8.180 nan 0.000 0.507 272 P HA 0.216 nan 4.420 nan 0.000 0.253 272 P C 0.830 178.127 177.300 -0.006 0.000 1.260 272 P CA 1.401 64.562 63.100 0.101 0.000 0.800 272 P CB 0.153 31.884 31.700 0.051 0.000 1.162 273 G N 0.282 109.032 108.800 -0.084 0.000 2.496 273 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.243 273 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.243 273 G C -1.009 173.727 174.900 -0.272 0.000 1.176 273 G CA -0.458 44.568 45.100 -0.124 0.000 0.940 273 G HN 0.147 nan 8.290 nan 0.000 0.573 274 D N 2.208 122.448 120.400 -0.266 0.000 2.458 274 D HA 0.499 5.136 4.640 -0.004 0.000 0.243 274 D C 1.056 177.082 176.300 -0.456 0.000 1.146 274 D CA 1.450 55.221 54.000 -0.381 0.000 0.877 274 D CB 0.976 41.581 40.800 -0.324 0.000 1.176 274 D HN 0.923 nan 8.370 nan 0.000 0.461 275 T N -0.526 113.673 114.554 -0.591 0.000 2.865 275 T HA 0.489 4.836 4.350 -0.004 0.000 0.294 275 T C -0.569 173.619 174.700 -0.852 0.000 1.119 275 T CA -0.940 60.783 62.100 -0.628 0.000 1.007 275 T CB 1.802 70.383 68.868 -0.480 0.000 1.225 275 T HN 0.268 nan 8.240 nan 0.000 0.515 276 H N -0.232 118.433 119.070 -0.676 0.000 2.670 276 H HA 0.605 5.159 4.556 -0.004 0.000 0.361 276 H C -1.057 173.893 175.328 -0.630 0.000 1.169 276 H CA -1.158 54.364 56.048 -0.876 0.000 1.198 276 H CB 1.042 29.934 29.762 -1.451 0.000 1.700 276 H HN 0.491 nan 8.280 nan 0.000 0.542 277 F N 1.856 121.784 119.950 -0.037 0.000 2.415 277 F HA 0.306 4.831 4.527 -0.004 0.000 0.348 277 F C -1.903 174.191 175.800 0.491 0.000 1.119 277 F CA -3.008 55.096 58.000 0.173 0.000 1.069 277 F CB 0.725 39.764 39.000 0.065 0.000 1.124 277 F HN 0.193 nan 8.300 nan 0.000 0.472 278 P HA -0.014 nan 4.420 nan 0.000 0.266 278 P C -0.248 177.287 177.300 0.393 0.000 1.195 278 P CA 0.066 63.523 63.100 0.595 0.000 0.768 278 P CB 0.666 32.490 31.700 0.207 0.000 0.838 282 N N 1.753 120.489 118.700 0.059 0.000 2.408 282 N HA 0.258 4.995 4.740 -0.004 0.000 0.257 282 N C -1.824 173.688 175.510 0.004 0.000 1.064 282 N CA -1.678 51.411 53.050 0.065 0.000 0.952 282 N CB 1.852 40.411 38.487 0.119 0.000 1.093 282 N HN -0.102 nan 8.380 nan 0.000 0.490 283 P HA -0.106 nan 4.420 nan 0.000 0.216 283 P C 0.838 178.111 177.300 -0.045 0.000 1.150 283 P CA 1.088 64.167 63.100 -0.036 0.000 0.837 283 P CB 0.465 32.150 31.700 -0.025 0.000 0.786 284 E N -0.575 119.610 120.200 -0.025 0.000 2.106 284 E HA -0.094 4.254 4.350 -0.004 0.000 0.192 284 E C 2.043 178.479 176.600 -0.274 0.000 0.984 284 E CA 1.293 57.653 56.400 -0.067 0.000 0.806 284 E CB -0.759 28.974 29.700 0.054 0.000 0.750 284 E HN 0.160 nan 8.360 nan 0.000 0.458 285 A N 1.210 123.891 122.820 -0.232 0.000 1.929 285 A HA -0.123 4.194 4.320 -0.004 0.000 0.216 285 A C 2.156 179.716 177.584 -0.041 0.000 1.176 285 A CA 0.857 52.705 52.037 -0.314 0.000 0.628 285 A CB -0.289 18.709 19.000 -0.004 0.000 0.816 285 A HN 0.062 nan 8.150 nan 0.000 0.444 286 R N -0.349 120.122 120.500 -0.049 0.000 2.081 286 R HA -0.154 4.184 4.340 -0.004 0.000 0.235 286 R C 2.338 178.616 176.300 -0.035 0.000 1.131 286 R CA 1.759 57.834 56.100 -0.041 0.000 0.960 286 R CB -0.281 29.956 30.300 -0.104 0.000 0.856 286 R HN 0.614 nan 8.270 nan 0.000 0.436 287 K N -0.074 120.287 120.400 -0.065 0.000 2.002 287 K HA -0.216 4.102 4.320 -0.004 0.000 0.209 287 K C 1.959 178.527 176.600 -0.053 0.000 1.048 287 K CA 1.654 57.901 56.287 -0.066 0.000 0.930 287 K CB -0.322 32.145 32.500 -0.054 0.000 0.714 287 K HN 0.174 nan 8.250 nan 0.000 0.438 288 W N 0.774 121.896 121.300 -0.296 0.000 2.335 288 W HA -0.270 4.387 4.660 -0.004 0.000 0.311 288 W C 1.750 178.146 176.519 -0.205 0.000 1.213 288 W CA 1.837 58.994 57.345 -0.314 0.000 1.274 288 W CB -0.666 28.413 29.460 -0.636 0.000 1.148 288 W HN 0.145 nan 8.180 nan 0.000 0.498 289 F N 1.247 120.977 119.950 -0.367 0.000 2.113 289 F HA 0.005 4.530 4.527 -0.004 0.000 0.297 289 F C 2.433 178.018 175.800 -0.359 0.000 1.103 289 F CA 2.730 60.404 58.000 -0.544 0.000 1.248 289 F CB -1.028 37.875 39.000 -0.162 0.000 0.999 289 F HN -0.065 nan 8.300 nan 0.000 0.475 290 G N -0.254 108.483 108.800 -0.105 0.000 2.440 290 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.218 290 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.218 290 G C 1.322 176.079 174.900 -0.238 0.000 1.154 290 G CA 1.150 46.145 45.100 -0.175 0.000 0.767 290 G HN 0.326 nan 8.290 nan 0.000 0.552 291 D N 0.407 120.639 120.400 -0.279 0.000 2.265 291 D HA -0.051 4.586 4.640 -0.004 0.000 0.208 291 D C 2.380 178.456 176.300 -0.373 0.000 0.977 291 D CA 0.574 54.423 54.000 -0.251 0.000 0.871 291 D CB 0.025 40.713 40.800 -0.186 0.000 0.925 291 D HN 0.154 nan 8.370 nan 0.000 0.485 292 K N -0.073 119.885 120.400 -0.737 0.000 2.283 292 K HA -0.103 4.214 4.320 -0.004 0.000 0.202 292 K C 1.756 177.789 176.600 -0.946 0.000 1.048 292 K CA 0.373 55.968 56.287 -1.153 0.000 0.948 292 K CB -0.470 30.635 32.500 -2.325 0.000 0.742 292 K HN 0.368 nan 8.250 nan 0.000 0.458 293 Y N 1.277 121.164 120.300 -0.688 0.000 2.403 293 Y HA -0.132 4.416 4.550 -0.004 0.000 0.291 293 Y C 2.467 178.338 175.900 -0.048 0.000 1.143 293 Y CA 1.072 59.004 58.100 -0.280 0.000 1.257 293 Y CB -0.287 37.977 38.460 -0.326 0.000 0.984 293 Y HN 0.084 nan 8.280 nan 0.000 0.550 294 R N -0.026 120.504 120.500 0.050 0.000 2.127 294 R HA -0.254 4.083 4.340 -0.004 0.000 0.238 294 R C 2.125 178.514 176.300 0.148 0.000 1.134 294 R CA 1.692 57.847 56.100 0.092 0.000 0.975 294 R CB -0.743 29.577 30.300 0.033 0.000 0.865 294 R HN 0.398 nan 8.270 nan 0.000 0.447 295 F N 0.950 120.899 119.950 -0.003 0.000 2.154 295 F HA -0.218 4.306 4.527 -0.004 0.000 0.301 295 F C 1.526 177.426 175.800 0.167 0.000 1.087 295 F CA 1.650 59.686 58.000 0.060 0.000 1.274 295 F CB -0.072 38.945 39.000 0.027 0.000 1.009 295 F HN 0.021 nan 8.300 nan 0.000 0.485 296 L N -0.580 120.773 121.223 0.217 0.000 2.168 296 L HA -0.036 4.301 4.340 -0.004 0.000 0.203 296 L C 2.394 179.401 176.870 0.229 0.000 1.078 296 L CA 0.597 55.572 54.840 0.226 0.000 0.780 296 L CB -0.449 41.965 42.059 0.592 0.000 0.939 296 L HN 0.088 nan 8.230 nan 0.000 0.451 297 I N 0.194 120.955 120.570 0.319 0.000 2.208 297 I HA -0.311 3.856 4.170 -0.004 0.000 0.245 297 I C 1.817 178.017 176.117 0.139 0.000 1.097 297 I CA 1.229 62.687 61.300 0.263 0.000 1.363 297 I CB -0.314 37.842 38.000 0.259 0.000 1.051 297 I HN 0.247 nan 8.210 nan 0.000 0.413 298 D N 0.424 120.877 120.400 0.087 0.000 2.263 298 D HA -0.162 4.475 4.640 -0.004 0.000 0.208 298 D C 1.929 178.223 176.300 -0.010 0.000 0.971 298 D CA 1.000 55.022 54.000 0.037 0.000 0.867 298 D CB -0.091 40.724 40.800 0.025 0.000 0.929 298 D HN 0.474 nan 8.370 nan 0.000 0.492 299 Q N -1.094 118.686 119.800 -0.033 0.000 2.360 299 Q HA 0.278 4.615 4.340 -0.004 0.000 0.202 299 Q C 0.873 176.803 176.000 -0.117 0.000 0.915 299 Q CA 0.398 56.160 55.803 -0.067 0.000 0.943 299 Q CB 1.039 29.760 28.738 -0.028 0.000 1.064 299 Q HN 0.241 nan 8.270 nan 0.000 0.511 300 G N 0.854 109.611 108.800 -0.072 0.000 2.138 300 G HA2 -0.161 3.796 3.960 -0.004 0.000 0.193 300 G HA3 -0.161 3.796 3.960 -0.004 0.000 0.193 300 G C -0.055 174.764 174.900 -0.134 0.000 0.998 300 G CA -0.622 44.410 45.100 -0.112 0.000 0.668 300 G HN 0.177 nan 8.290 nan 0.000 0.516 301 I N 1.023 121.550 120.570 -0.071 0.000 2.474 301 I HA 0.313 4.480 4.170 -0.004 0.000 0.287 301 I C 1.013 177.102 176.117 -0.046 0.000 1.048 301 I CA 0.050 61.273 61.300 -0.127 0.000 1.383 301 I CB 1.130 39.057 38.000 -0.121 0.000 1.412 301 I HN 0.259 nan 8.210 nan 0.000 0.531 302 E N 3.448 123.574 120.200 -0.124 0.000 2.660 302 E HA 0.399 4.746 4.350 -0.004 0.000 0.216 302 E C 0.399 177.098 176.600 0.165 0.000 0.986 302 E CA -0.273 56.154 56.400 0.045 0.000 1.037 302 E CB 1.256 30.909 29.700 -0.078 0.000 1.041 302 E HN 0.856 nan 8.360 nan 0.000 0.480 303 G N 0.534 109.229 108.800 -0.176 0.000 2.411 303 G HA2 0.477 4.435 3.960 -0.004 0.000 0.295 303 G HA3 0.477 4.435 3.960 -0.004 0.000 0.295 303 G C -1.668 172.944 174.900 -0.479 0.000 1.542 303 G CA -0.812 44.240 45.100 -0.080 0.000 0.814 303 G HN 0.008 nan 8.290 nan 0.000 0.557 304 F N -0.234 119.903 119.950 0.311 0.000 2.662 304 F HA 0.804 5.328 4.527 -0.004 0.000 0.312 304 F C -0.856 175.092 175.800 0.247 0.000 1.113 304 F CA -0.964 57.244 58.000 0.346 0.000 0.951 304 F CB 2.106 41.374 39.000 0.448 0.000 1.344 304 F HN 0.676 nan 8.300 nan 0.000 0.462 305 W N 0.733 122.037 121.300 0.007 0.000 2.785 305 W HA 0.565 5.222 4.660 -0.004 0.000 0.333 305 W C -1.826 174.654 176.519 -0.065 0.000 1.062 305 W CA -1.722 55.396 57.345 -0.379 0.000 1.233 305 W CB 0.379 29.253 29.460 -0.978 0.000 1.413 305 W HN 0.496 nan 8.180 nan 0.000 0.489 306 N N 2.319 121.062 118.700 0.072 0.000 2.438 306 N HA 0.264 5.001 4.740 -0.004 0.000 0.282 306 N C -1.043 174.458 175.510 -0.015 0.000 1.037 306 N CA -0.130 52.959 53.050 0.064 0.000 0.942 306 N CB 1.435 40.025 38.487 0.171 0.000 1.136 306 N HN 0.388 nan 8.380 nan 0.000 0.481 310 E N 1.011 121.207 120.200 -0.006 0.000 2.085 310 E HA 0.038 4.386 4.350 -0.004 0.000 0.194 310 E C -1.697 174.740 176.600 -0.271 0.000 0.994 310 E CA 1.351 57.730 56.400 -0.035 0.000 0.801 310 E CB -0.984 28.789 29.700 0.121 0.000 0.743 310 E HN 0.556 nan 8.360 nan 0.000 0.453 311 P HA 0.171 nan 4.420 nan 0.000 0.285 311 P C -0.971 176.227 177.300 -0.170 0.000 1.259 311 P CA -0.113 62.582 63.100 -0.675 0.000 0.794 311 P CB 1.481 32.092 31.700 -1.815 0.000 0.940 312 A N 4.564 127.337 122.820 -0.079 0.000 2.477 312 A HA 0.383 4.701 4.320 -0.004 0.000 0.246 312 A C 0.211 177.793 177.584 -0.003 0.000 1.078 312 A CA 0.008 52.068 52.037 0.039 0.000 0.770 312 A CB -0.590 18.408 19.000 -0.004 0.000 1.011 312 A HN 0.534 nan 8.150 nan 0.000 0.494 313 I N 2.704 123.306 120.570 0.053 0.000 2.468 313 I HA 0.226 4.393 4.170 -0.004 0.000 0.284 313 I C -0.163 175.978 176.117 0.041 0.000 1.038 313 I CA -0.444 60.837 61.300 -0.032 0.000 1.083 313 I CB 1.557 39.566 38.000 0.014 0.000 1.223 313 I HN 0.654 nan 8.210 nan 0.000 0.443 314 F N 5.320 125.130 119.950 -0.234 0.000 2.186 314 F HA -0.047 4.477 4.527 -0.004 0.000 0.299 314 F C 0.611 176.405 175.800 -0.009 0.000 1.090 314 F CA 0.344 58.235 58.000 -0.182 0.000 1.307 314 F CB -0.599 38.217 39.000 -0.306 0.000 1.019 314 F HN 0.493 nan 8.300 nan 0.000 0.489 315 Y N -3.823 116.520 120.300 0.072 0.000 2.661 315 Y HA 0.456 5.003 4.550 -0.004 0.000 0.339 315 Y C -0.573 175.278 175.900 -0.082 0.000 1.186 315 Y CA -2.138 55.962 58.100 0.000 0.000 1.137 315 Y CB 0.142 38.605 38.460 0.004 0.000 1.354 315 Y HN -0.141 nan 8.280 nan 0.000 0.469 316 S N 0.156 115.923 115.700 0.111 0.000 2.713 316 S HA 0.474 4.942 4.470 -0.004 0.000 0.283 316 S C 0.433 175.076 174.600 0.072 0.000 1.161 316 S CA -0.068 58.099 58.200 -0.054 0.000 0.999 316 S CB 1.509 64.725 63.200 0.027 0.000 1.039 316 S HN 0.786 nan 8.310 nan 0.000 0.548 317 S N 0.956 116.612 115.700 -0.073 0.000 2.383 317 S HA -0.120 4.348 4.470 -0.004 0.000 0.229 317 S C 1.606 176.214 174.600 0.015 0.000 1.030 317 S CA 1.743 59.936 58.200 -0.013 0.000 1.002 317 S CB -0.596 62.557 63.200 -0.078 0.000 0.829 317 S HN 0.817 nan 8.310 nan 0.000 0.467 318 E N 1.163 121.379 120.200 0.027 0.000 2.047 318 E HA 0.016 4.364 4.350 -0.004 0.000 0.191 318 E C 2.365 178.992 176.600 0.044 0.000 0.987 318 E CA 1.014 57.443 56.400 0.048 0.000 0.799 318 E CB -0.798 28.953 29.700 0.085 0.000 0.752 318 E HN 0.495 nan 8.360 nan 0.000 0.449 319 G N 1.056 109.894 108.800 0.063 0.000 2.418 319 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.217 319 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.217 319 G C 1.496 176.403 174.900 0.011 0.000 1.158 319 G CA 0.394 45.525 45.100 0.051 0.000 0.771 319 G HN 0.165 nan 8.290 nan 0.000 0.545 320 L N 0.551 121.769 121.223 -0.008 0.000 2.046 320 L HA -0.071 4.267 4.340 -0.004 0.000 0.208 320 L C 3.196 180.016 176.870 -0.085 0.000 1.077 320 L CA 1.757 56.508 54.840 -0.149 0.000 0.747 320 L CB -0.483 41.425 42.059 -0.251 0.000 0.896 320 L HN 0.345 nan 8.230 nan 0.000 0.432 321 A N -0.244 122.556 122.820 -0.033 0.000 1.898 321 A HA -0.226 4.092 4.320 -0.004 0.000 0.216 321 A C 1.965 179.553 177.584 0.008 0.000 1.181 321 A CA 1.502 53.532 52.037 -0.013 0.000 0.620 321 A CB -0.441 18.559 19.000 -0.000 0.000 0.819 321 A HN 0.529 nan 8.150 nan 0.000 0.442 322 E N 0.007 120.215 120.200 0.013 0.000 2.085 322 E HA -0.156 4.191 4.350 -0.004 0.000 0.194 322 E C 2.285 178.915 176.600 0.050 0.000 0.994 322 E CA 1.143 57.558 56.400 0.026 0.000 0.801 322 E CB -0.341 29.361 29.700 0.004 0.000 0.743 322 E HN 0.618 nan 8.360 nan 0.000 0.453 323 A N 1.644 124.479 122.820 0.025 0.000 1.877 323 A HA -0.236 4.082 4.320 -0.004 0.000 0.216 323 A C 1.965 179.597 177.584 0.079 0.000 1.186 323 A CA 1.557 53.625 52.037 0.051 0.000 0.620 323 A CB -0.301 18.692 19.000 -0.010 0.000 0.822 323 A HN 0.051 nan 8.150 nan 0.000 0.443 324 K N -0.752 119.662 120.400 0.024 0.000 2.148 324 K HA -0.142 4.175 4.320 -0.004 0.000 0.204 324 K C 2.078 178.706 176.600 0.046 0.000 1.050 324 K CA 1.363 57.661 56.287 0.018 0.000 0.942 324 K CB -0.084 32.406 32.500 -0.017 0.000 0.724 324 K HN 0.707 nan 8.250 nan 0.000 0.446 325 E N 0.545 120.785 120.200 0.066 0.000 2.047 325 E HA -0.193 4.155 4.350 -0.004 0.000 0.191 325 E C 1.770 178.447 176.600 0.128 0.000 0.987 325 E CA 0.944 57.391 56.400 0.078 0.000 0.799 325 E CB -0.113 29.634 29.700 0.078 0.000 0.752 325 E HN 0.184 nan 8.360 nan 0.000 0.449 326 F N 0.901 120.853 119.950 0.004 0.000 2.216 326 F HA -0.086 4.439 4.527 -0.004 0.000 0.300 326 F C 1.945 177.773 175.800 0.046 0.000 1.085 326 F CA 1.362 59.369 58.000 0.012 0.000 1.326 326 F CB -0.476 38.519 39.000 -0.009 0.000 1.027 326 F HN 0.116 nan 8.300 nan 0.000 0.497 327 A N -0.029 122.826 122.820 0.058 0.000 1.898 327 A HA 0.009 4.326 4.320 -0.004 0.000 0.216 327 A C 2.537 180.125 177.584 0.006 0.000 1.181 327 A CA 1.471 53.525 52.037 0.028 0.000 0.620 327 A CB -1.705 17.331 19.000 0.060 0.000 0.819 327 A HN 0.451 nan 8.150 nan 0.000 0.442 328 G N -0.588 108.206 108.800 -0.010 0.000 2.418 328 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.217 328 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.217 328 G C 1.463 176.322 174.900 -0.068 0.000 1.158 328 G CA 0.968 46.047 45.100 -0.035 0.000 0.771 328 G HN 0.600 nan 8.290 nan 0.000 0.545 329 E N -0.384 119.769 120.200 -0.078 0.000 2.023 329 E HA -0.169 4.178 4.350 -0.004 0.000 0.196 329 E C 2.130 178.639 176.600 -0.151 0.000 1.003 329 E CA 1.070 57.403 56.400 -0.112 0.000 0.809 329 E CB -0.297 29.330 29.700 -0.122 0.000 0.755 329 E HN 0.398 nan 8.360 nan 0.000 0.449 330 F N 1.496 121.207 119.950 -0.399 0.000 2.091 330 F HA -0.252 4.273 4.527 -0.004 0.000 0.299 330 F C 2.178 177.839 175.800 -0.232 0.000 1.103 330 F CA 1.614 59.389 58.000 -0.375 0.000 1.228 330 F CB -0.666 38.065 39.000 -0.448 0.000 0.984 330 F HN -0.032 nan 8.300 nan 0.000 0.477 331 A N 0.001 122.621 122.820 -0.333 0.000 1.940 331 A HA -0.220 4.097 4.320 -0.004 0.000 0.219 331 A C 2.226 179.626 177.584 -0.307 0.000 1.176 331 A CA 1.997 53.814 52.037 -0.367 0.000 0.631 331 A CB -0.620 18.273 19.000 -0.178 0.000 0.814 331 A HN 0.516 nan 8.150 nan 0.000 0.446 332 K N -0.517 119.751 120.400 -0.220 0.000 2.379 332 K HA 0.017 4.335 4.320 -0.004 0.000 0.194 332 K C -0.205 176.296 176.600 -0.167 0.000 1.031 332 K CA 0.140 56.329 56.287 -0.164 0.000 1.037 332 K CB 0.048 32.482 32.500 -0.109 0.000 0.824 332 K HN 0.414 nan 8.250 nan 0.000 0.516 333 D N 1.716 121.993 120.400 -0.205 0.000 2.451 333 D HA -0.060 4.578 4.640 -0.004 0.000 0.254 333 D C 0.875 177.070 176.300 -0.176 0.000 1.204 333 D CA 0.510 54.404 54.000 -0.176 0.000 0.896 333 D CB 0.954 41.647 40.800 -0.178 0.000 1.136 333 D HN 0.202 nan 8.370 nan 0.000 0.499 334 T N 0.179 114.658 114.554 -0.125 0.000 2.990 334 T HA 0.043 4.391 4.350 -0.004 0.000 0.249 334 T C 1.004 175.652 174.700 -0.086 0.000 1.039 334 T CA -0.250 61.786 62.100 -0.107 0.000 1.036 334 T CB 0.146 68.964 68.868 -0.084 0.000 0.994 334 T HN 0.321 nan 8.240 nan 0.000 0.489 335 E N 1.799 121.951 120.200 -0.080 0.000 2.489 335 E HA 0.246 4.593 4.350 -0.004 0.000 0.193 335 E C 1.381 177.936 176.600 -0.076 0.000 1.057 335 E CA 0.418 56.781 56.400 -0.062 0.000 0.866 335 E CB -0.172 29.500 29.700 -0.045 0.000 0.916 335 E HN 0.706 nan 8.360 nan 0.000 0.500 336 G N 2.537 111.267 108.800 -0.116 0.000 2.246 336 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.273 336 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.273 336 G C 0.697 175.446 174.900 -0.251 0.000 1.055 336 G CA 0.733 45.728 45.100 -0.175 0.000 0.851 336 G HN 0.290 nan 8.290 nan 0.000 0.500 337 K N -0.910 119.377 120.400 -0.189 0.000 2.400 337 K HA 0.321 4.639 4.320 -0.004 0.000 0.194 337 K C 0.956 177.440 176.600 -0.192 0.000 1.033 337 K CA 0.518 56.714 56.287 -0.152 0.000 1.021 337 K CB 0.489 32.953 32.500 -0.059 0.000 0.808 337 K HN 0.553 nan 8.250 nan 0.000 0.505 338 I N 2.136 122.563 120.570 -0.238 0.000 2.390 338 I HA 0.157 4.325 4.170 -0.004 0.000 0.283 338 I C -0.289 175.641 176.117 -0.310 0.000 1.016 338 I CA -0.772 60.415 61.300 -0.187 0.000 1.151 338 I CB 0.967 38.898 38.000 -0.116 0.000 1.293 338 I HN 0.084 nan 8.210 nan 0.000 0.458 339 H N 6.590 125.431 119.070 -0.382 0.000 2.562 339 H HA 0.167 4.720 4.556 -0.004 0.000 0.352 339 H C -1.569 173.216 175.328 -0.904 0.000 1.125 339 H CA -1.601 53.929 56.048 -0.862 0.000 1.379 339 H CB 1.222 29.968 29.762 -1.693 0.000 1.464 339 H HN 0.327 nan 8.280 nan 0.000 0.563 340 P HA -0.177 nan 4.420 nan 0.000 0.217 340 P C 1.204 178.342 177.300 -0.270 0.000 1.148 340 P CA 1.536 64.351 63.100 -0.476 0.000 0.828 340 P CB -0.133 31.513 31.700 -0.091 0.000 0.783 341 W N -0.147 121.158 121.300 0.008 0.000 2.467 341 W HA 0.329 4.987 4.660 -0.004 0.000 0.275 341 W C 1.007 177.542 176.519 0.027 0.000 1.239 341 W CA 0.237 57.589 57.345 0.012 0.000 1.266 341 W CB -1.517 27.951 29.460 0.014 0.000 1.112 341 W HN -0.137 nan 8.180 nan 0.000 0.576 345 A N 1.581 124.443 122.820 0.069 0.000 1.933 345 A HA -0.106 4.211 4.320 -0.004 0.000 0.218 345 A C 1.377 178.964 177.584 0.004 0.000 1.175 345 A CA 1.496 53.562 52.037 0.048 0.000 0.628 345 A CB -0.222 18.814 19.000 0.059 0.000 0.814 345 A HN 0.099 nan 8.150 nan 0.000 0.444 349 D N 2.369 122.784 120.400 0.026 0.000 2.221 349 D HA -0.130 4.508 4.640 -0.004 0.000 0.204 349 D C 1.713 178.028 176.300 0.026 0.000 0.982 349 D CA 1.470 55.480 54.000 0.017 0.000 0.857 349 D CB 0.015 40.804 40.800 -0.017 0.000 0.934 349 D HN 0.452 nan 8.370 nan 0.000 0.475 350 I N -2.089 118.503 120.570 0.036 0.000 3.291 350 I HA 0.066 4.233 4.170 -0.004 0.000 0.279 350 I C -0.097 176.077 176.117 0.096 0.000 1.294 350 I CA -0.047 61.290 61.300 0.060 0.000 1.428 350 I CB -0.037 38.003 38.000 0.067 0.000 1.070 350 I HN -0.257 nan 8.210 nan 0.000 0.478 351 V N 4.096 124.068 119.914 0.096 0.000 2.461 351 V HA 0.179 4.297 4.120 -0.004 0.000 0.275 351 V C 0.262 176.421 176.094 0.108 0.000 1.047 351 V CA -0.474 61.899 62.300 0.122 0.000 0.955 351 V CB 0.367 32.261 31.823 0.119 0.000 0.988 351 V HN 0.581 nan 8.190 nan 0.000 0.471 352 N N 2.164 120.929 118.700 0.108 0.000 2.707 352 N HA -0.181 4.557 4.740 -0.004 0.000 0.253 352 N C 0.395 175.953 175.510 0.080 0.000 0.998 352 N CA 1.185 54.317 53.050 0.136 0.000 0.751 352 N CB -0.698 37.960 38.487 0.285 0.000 0.920 352 N HN 0.818 nan 8.380 nan 0.000 0.539 353 S N 0.181 115.841 115.700 -0.067 0.000 2.533 353 S HA 0.255 4.723 4.470 -0.004 0.000 0.282 353 S C -0.922 173.648 174.600 -0.050 0.000 1.304 353 S CA -1.185 56.994 58.200 -0.036 0.000 1.063 353 S CB 1.124 64.304 63.200 -0.034 0.000 0.881 353 S HN 0.012 nan 8.310 nan 0.000 0.493 354 P HA -0.095 nan 4.420 nan 0.000 0.218 354 P C 1.421 178.743 177.300 0.035 0.000 1.148 354 P CA 0.780 63.943 63.100 0.104 0.000 0.822 354 P CB 0.139 31.871 31.700 0.052 0.000 0.784 355 E N -0.173 120.027 120.200 0.000 0.000 2.058 355 E HA -0.199 4.149 4.350 -0.004 0.000 0.194 355 E C 1.619 178.207 176.600 -0.021 0.000 0.997 355 E CA 1.260 57.657 56.400 -0.005 0.000 0.801 355 E CB -0.756 28.948 29.700 0.006 0.000 0.746 355 E HN 0.263 nan 8.360 nan 0.000 0.450 356 D N -0.269 120.094 120.400 -0.062 0.000 2.149 356 D HA -0.169 4.469 4.640 -0.004 0.000 0.198 356 D C 1.749 177.966 176.300 -0.138 0.000 0.990 356 D CA 0.888 54.855 54.000 -0.054 0.000 0.839 356 D CB -0.346 40.403 40.800 -0.085 0.000 0.948 356 D HN 0.288 nan 8.370 nan 0.000 0.460 357 Y N 0.767 121.057 120.300 -0.018 0.000 2.497 357 Y HA -0.013 4.535 4.550 -0.004 0.000 0.292 357 Y C 1.920 177.597 175.900 -0.373 0.000 1.137 357 Y CA 0.638 58.626 58.100 -0.186 0.000 1.285 357 Y CB -0.162 38.238 38.460 -0.100 0.000 0.991 357 Y HN -0.043 nan 8.280 nan 0.000 0.556 358 K N -0.466 119.846 120.400 -0.147 0.000 2.404 358 K HA 0.106 4.423 4.320 -0.004 0.000 0.194 358 K C 1.664 178.120 176.600 -0.239 0.000 1.023 358 K CA 0.091 56.251 56.287 -0.211 0.000 1.094 358 K CB 0.206 32.646 32.500 -0.100 0.000 0.841 358 K HN 0.194 nan 8.250 nan 0.000 0.523 359 R N 0.223 120.597 120.500 -0.210 0.000 2.254 359 R HA 0.098 4.436 4.340 -0.004 0.000 0.195 359 R C 0.093 176.364 176.300 -0.050 0.000 0.957 359 R CA 0.348 56.416 56.100 -0.054 0.000 1.024 359 R CB 0.275 30.638 30.300 0.105 0.000 0.952 359 R HN 0.109 nan 8.270 nan 0.000 0.484 360 F N -2.663 117.017 119.950 -0.449 0.000 2.611 360 F HA 0.585 5.109 4.527 -0.004 0.000 0.324 360 F C -1.021 174.578 175.800 -0.335 0.000 1.061 360 F CA -1.706 56.107 58.000 -0.313 0.000 0.954 360 F CB 0.913 39.549 39.000 -0.606 0.000 1.301 360 F HN -0.307 nan 8.300 nan 0.000 0.482 361 Y N 0.100 120.418 120.300 0.030 0.000 2.499 361 Y HA 0.439 4.987 4.550 -0.004 0.000 0.347 361 Y C -0.234 175.639 175.900 -0.044 0.000 0.987 361 Y CA -1.025 57.065 58.100 -0.016 0.000 1.044 361 Y CB 1.695 40.176 38.460 0.035 0.000 1.245 361 Y HN 0.528 nan 8.280 nan 0.000 0.461 362 H N 1.425 120.660 119.070 0.275 0.000 2.472 362 H HA 0.161 4.715 4.556 -0.004 0.000 0.335 362 H C -0.792 174.659 175.328 0.204 0.000 1.136 362 H CA -0.505 55.685 56.048 0.237 0.000 1.264 362 H CB 1.711 31.570 29.762 0.162 0.000 1.486 362 H HN 0.480 nan 8.280 nan 0.000 0.517 363 N N 2.672 121.544 118.700 0.286 0.000 2.589 363 N HA 0.087 4.825 4.740 -0.004 0.000 0.232 363 N C -1.291 174.323 175.510 0.174 0.000 1.015 363 N CA -0.386 52.780 53.050 0.193 0.000 0.931 363 N CB 0.335 38.904 38.487 0.137 0.000 1.150 363 N HN 0.231 nan 8.380 nan 0.000 0.512 364 V N 4.334 124.351 119.914 0.172 0.000 2.288 364 V HA 0.240 4.357 4.120 -0.004 0.000 0.266 364 V C 0.058 176.203 176.094 0.085 0.000 1.048 364 V CA -0.951 61.431 62.300 0.136 0.000 0.842 364 V CB -0.134 31.801 31.823 0.187 0.000 1.064 364 V HN 0.700 nan 8.190 nan 0.000 0.472 365 N N 4.449 123.186 118.700 0.061 0.000 2.714 365 N HA -0.243 4.494 4.740 -0.004 0.000 0.252 365 N C 1.235 176.768 175.510 0.038 0.000 1.014 365 N CA 1.350 54.423 53.050 0.039 0.000 0.735 365 N CB -1.138 37.361 38.487 0.020 0.000 0.924 365 N HN 1.353 nan 8.380 nan 0.000 0.540 366 G N -1.297 107.531 108.800 0.047 0.000 2.268 366 G HA2 -0.337 3.620 3.960 -0.004 0.000 0.240 366 G HA3 -0.337 3.620 3.960 -0.004 0.000 0.240 366 G C -0.067 174.862 174.900 0.048 0.000 1.010 366 G CA 0.484 45.606 45.100 0.037 0.000 0.618 366 G HN 0.484 nan 8.290 nan 0.000 0.516 367 K N 1.702 122.143 120.400 0.068 0.000 2.276 367 K HA 0.378 4.696 4.320 -0.004 0.000 0.285 367 K C 0.014 176.689 176.600 0.126 0.000 1.062 367 K CA -0.409 55.930 56.287 0.086 0.000 0.918 367 K CB 1.053 33.607 32.500 0.090 0.000 1.055 367 K HN 0.144 nan 8.250 nan 0.000 0.477 368 K N 3.343 123.814 120.400 0.118 0.000 2.276 368 K HA 0.294 4.612 4.320 -0.004 0.000 0.283 368 K C -0.191 176.563 176.600 0.256 0.000 1.044 368 K CA -0.422 55.970 56.287 0.175 0.000 0.944 368 K CB 1.021 33.560 32.500 0.065 0.000 1.012 368 K HN 0.551 nan 8.250 nan 0.000 0.472 369 I N 1.453 122.208 120.570 0.308 0.000 2.498 369 I HA 0.232 4.400 4.170 -0.004 0.000 0.290 369 I C -0.353 175.819 176.117 0.093 0.000 1.032 369 I CA -0.908 60.517 61.300 0.209 0.000 1.073 369 I CB 1.644 39.706 38.000 0.104 0.000 1.251 369 I HN 0.502 nan 8.210 nan 0.000 0.426 370 R N 5.532 125.949 120.500 -0.137 0.000 2.491 370 R HA 0.088 4.425 4.340 -0.004 0.000 0.283 370 R C 1.277 177.328 176.300 -0.415 0.000 1.072 370 R CA 0.030 55.746 56.100 -0.639 0.000 1.048 370 R CB 0.406 30.354 30.300 -0.587 0.000 0.983 370 R HN 0.785 nan 8.270 nan 0.000 0.450 371 H N 4.313 123.014 119.070 -0.616 0.000 2.352 371 H HA -0.192 4.362 4.556 -0.004 0.000 0.299 371 H C 0.931 176.073 175.328 -0.310 0.000 1.097 371 H CA 2.408 58.185 56.048 -0.452 0.000 1.311 371 H CB 0.297 29.441 29.762 -1.031 0.000 1.377 371 H HN 0.817 nan 8.280 nan 0.000 0.504 372 D N 0.966 121.124 120.400 -0.403 0.000 2.190 372 D HA -0.203 4.435 4.640 -0.004 0.000 0.200 372 D C 1.770 177.872 176.300 -0.331 0.000 0.992 372 D CA 1.111 54.917 54.000 -0.324 0.000 0.854 372 D CB -0.504 40.179 40.800 -0.195 0.000 0.936 372 D HN 0.388 nan 8.370 nan 0.000 0.462 373 K N -0.015 120.189 120.400 -0.327 0.000 2.280 373 K HA -0.034 4.283 4.320 -0.004 0.000 0.202 373 K C 1.509 177.833 176.600 -0.459 0.000 1.047 373 K CA 1.203 57.298 56.287 -0.320 0.000 0.942 373 K CB 0.294 32.650 32.500 -0.240 0.000 0.739 373 K HN 0.314 nan 8.250 nan 0.000 0.457 374 V N -2.957 116.638 119.914 -0.532 0.000 3.111 374 V HA 0.161 4.278 4.120 -0.004 0.000 0.343 374 V C 1.167 176.923 176.094 -0.563 0.000 1.417 374 V CA -0.375 61.548 62.300 -0.628 0.000 1.142 374 V CB -0.103 31.221 31.823 -0.832 0.000 1.114 374 V HN 0.126 nan 8.190 nan 0.000 0.520 375 H N 2.562 121.233 119.070 -0.665 0.000 2.353 375 H HA -0.125 4.429 4.556 -0.004 0.000 0.298 375 H C 1.806 176.967 175.328 -0.279 0.000 1.103 375 H CA 2.658 58.295 56.048 -0.685 0.000 1.293 375 H CB 0.093 29.518 29.762 -0.562 0.000 1.372 375 H HN 0.465 nan 8.280 nan 0.000 0.501 376 N N 0.071 118.567 118.700 -0.339 0.000 2.521 376 N HA -0.020 4.717 4.740 -0.004 0.000 0.188 376 N C 1.093 176.539 175.510 -0.107 0.000 1.146 376 N CA 0.517 53.453 53.050 -0.189 0.000 0.893 376 N CB 0.173 38.700 38.487 0.066 0.000 0.975 376 N HN 0.475 nan 8.380 nan 0.000 0.451 377 L N -1.283 119.813 121.223 -0.212 0.000 2.585 377 L HA 0.156 4.493 4.340 -0.004 0.000 0.226 377 L C 1.691 178.530 176.870 -0.051 0.000 1.113 377 L CA -0.090 54.679 54.840 -0.118 0.000 0.876 377 L CB -0.214 41.670 42.059 -0.291 0.000 1.072 377 L HN -0.029 nan 8.230 nan 0.000 0.468 378 F N 1.600 121.461 119.950 -0.147 0.000 2.051 378 F HA -0.126 4.399 4.527 -0.004 0.000 0.296 378 F C 2.342 178.126 175.800 -0.027 0.000 1.122 378 F CA 1.916 59.873 58.000 -0.073 0.000 1.201 378 F CB -0.274 38.733 39.000 0.012 0.000 0.978 378 F HN 0.027 nan 8.300 nan 0.000 0.472 379 G N -0.882 108.111 108.800 0.321 0.000 2.418 379 G HA2 -0.364 3.593 3.960 -0.004 0.000 0.217 379 G HA3 -0.364 3.593 3.960 -0.004 0.000 0.217 379 G C 1.553 176.591 174.900 0.230 0.000 1.158 379 G CA 0.978 46.240 45.100 0.269 0.000 0.771 379 G HN 0.505 nan 8.290 nan 0.000 0.545 380 Y N 2.256 122.633 120.300 0.127 0.000 2.069 380 Y HA -0.108 4.440 4.550 -0.004 0.000 0.278 380 Y C 1.482 177.370 175.900 -0.019 0.000 1.175 380 Y CA 0.641 58.824 58.100 0.140 0.000 1.134 380 Y CB -0.943 37.655 38.460 0.229 0.000 0.965 380 Y HN 0.110 nan 8.280 nan 0.000 0.498 384 R N 1.807 122.106 120.500 -0.336 0.000 2.081 384 R HA 0.040 4.377 4.340 -0.004 0.000 0.235 384 R C 2.439 178.420 176.300 -0.532 0.000 1.131 384 R CA 1.869 57.498 56.100 -0.784 0.000 0.960 384 R CB -0.418 29.397 30.300 -0.809 0.000 0.856 384 R HN 0.363 nan 8.270 nan 0.000 0.436 385 A N 0.784 123.393 122.820 -0.352 0.000 1.883 385 A HA -0.153 4.165 4.320 -0.004 0.000 0.217 385 A C 2.367 179.712 177.584 -0.397 0.000 1.186 385 A CA 1.886 53.768 52.037 -0.258 0.000 0.624 385 A CB -0.822 18.137 19.000 -0.068 0.000 0.822 385 A HN 0.560 nan 8.150 nan 0.000 0.444 386 A N -0.612 121.878 122.820 -0.550 0.000 1.873 386 A HA 0.169 4.486 4.320 -0.004 0.000 0.215 386 A C 2.477 179.188 177.584 -1.455 0.000 1.186 386 A CA 1.892 53.208 52.037 -1.201 0.000 0.616 386 A CB -1.507 16.687 19.000 -1.343 0.000 0.823 386 A HN 0.791 nan 8.150 nan 0.000 0.442 387 G N -0.388 107.925 108.800 -0.812 0.000 2.469 387 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.219 387 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.219 387 G C 1.448 176.236 174.900 -0.186 0.000 1.150 387 G CA 1.154 46.048 45.100 -0.342 0.000 0.763 387 G HN 0.664 nan 8.290 nan 0.000 0.561 388 E N 0.358 120.431 120.200 -0.211 0.000 2.107 388 E HA 0.069 4.417 4.350 -0.004 0.000 0.191 388 E C 2.943 179.467 176.600 -0.127 0.000 0.982 388 E CA 0.534 56.878 56.400 -0.092 0.000 0.809 388 E CB -0.135 29.506 29.700 -0.100 0.000 0.756 388 E HN 0.415 nan 8.360 nan 0.000 0.459 389 A N 1.193 123.846 122.820 -0.278 0.000 1.877 389 A HA -0.186 4.132 4.320 -0.004 0.000 0.216 389 A C 1.828 179.365 177.584 -0.079 0.000 1.186 389 A CA 1.211 53.115 52.037 -0.220 0.000 0.620 389 A CB -0.749 18.052 19.000 -0.331 0.000 0.822 389 A HN 0.158 nan 8.150 nan 0.000 0.443 390 F N 0.555 120.395 119.950 -0.184 0.000 2.120 390 F HA -0.181 4.344 4.527 -0.004 0.000 0.300 390 F C 2.330 178.159 175.800 0.047 0.000 1.095 390 F CA 1.267 59.162 58.000 -0.175 0.000 1.249 390 F CB -1.309 37.579 39.000 -0.188 0.000 0.995 390 F HN 0.374 nan 8.300 nan 0.000 0.480 391 E N -0.151 120.190 120.200 0.236 0.000 2.110 391 E HA -0.188 4.159 4.350 -0.004 0.000 0.193 391 E C 2.302 178.983 176.600 0.135 0.000 0.988 391 E CA 1.098 57.613 56.400 0.190 0.000 0.804 391 E CB -0.197 29.593 29.700 0.150 0.000 0.745 391 E HN 0.421 nan 8.360 nan 0.000 0.458 392 R N 0.181 120.736 120.500 0.091 0.000 2.090 392 R HA -0.004 4.334 4.340 -0.004 0.000 0.228 392 R C 2.324 178.675 176.300 0.086 0.000 1.110 392 R CA 0.834 56.975 56.100 0.067 0.000 0.973 392 R CB -0.128 30.189 30.300 0.029 0.000 0.869 392 R HN 0.184 nan 8.270 nan 0.000 0.440 393 I N -0.012 120.623 120.570 0.109 0.000 2.286 393 I HA -0.126 4.042 4.170 -0.004 0.000 0.245 393 I C 0.390 176.610 176.117 0.171 0.000 1.104 393 I CA 0.992 62.366 61.300 0.123 0.000 1.397 393 I CB 0.195 38.264 38.000 0.116 0.000 1.072 393 I HN 0.028 nan 8.210 nan 0.000 0.417 394 D N -0.672 119.872 120.400 0.239 0.000 2.445 394 D HA 0.140 4.777 4.640 -0.004 0.000 0.236 394 D C -2.115 174.342 176.300 0.261 0.000 1.315 394 D CA -1.389 52.763 54.000 0.253 0.000 0.924 394 D CB 1.029 42.021 40.800 0.320 0.000 1.447 394 D HN -0.142 nan 8.370 nan 0.000 0.532 395 P HA -0.031 nan 4.420 nan 0.000 0.222 395 P C 0.809 178.194 177.300 0.142 0.000 1.147 395 P CA 0.833 64.029 63.100 0.161 0.000 0.790 395 P CB 0.486 32.250 31.700 0.106 0.000 0.780 396 E N -0.625 119.654 120.200 0.132 0.000 2.371 396 E HA -0.016 4.331 4.350 -0.004 0.000 0.194 396 E C 0.926 177.631 176.600 0.174 0.000 1.012 396 E CA 0.361 56.837 56.400 0.128 0.000 0.860 396 E CB 0.043 29.807 29.700 0.107 0.000 0.811 396 E HN 0.235 nan 8.360 nan 0.000 0.502 397 K N 1.480 121.959 120.400 0.130 0.000 2.185 397 K HA 0.255 4.572 4.320 -0.004 0.000 0.269 397 K C -0.568 175.988 176.600 -0.074 0.000 0.987 397 K CA -0.479 55.776 56.287 -0.052 0.000 0.865 397 K CB 0.974 33.345 32.500 -0.216 0.000 1.090 397 K HN -0.134 nan 8.250 nan 0.000 0.450 398 R N 2.786 123.192 120.500 -0.156 0.000 2.490 398 R HA 0.242 4.580 4.340 -0.004 0.000 0.280 398 R C -0.685 175.421 176.300 -0.323 0.000 1.077 398 R CA -0.055 55.998 56.100 -0.080 0.000 1.065 398 R CB 0.468 30.725 30.300 -0.072 0.000 1.003 398 R HN 0.352 nan 8.270 nan 0.000 0.470 399 F N 1.589 121.557 119.950 0.030 0.000 2.546 399 F HA 0.285 4.809 4.527 -0.004 0.000 0.320 399 F C 0.262 176.122 175.800 0.099 0.000 1.076 399 F CA -1.112 56.861 58.000 -0.045 0.000 0.928 399 F CB 1.225 39.962 39.000 -0.439 0.000 1.189 399 F HN 0.263 nan 8.300 nan 0.000 0.465 403 S N 0.313 116.326 115.700 0.522 0.000 2.569 403 S HA 0.548 5.015 4.470 -0.004 0.000 0.280 403 S C 0.242 175.089 174.600 0.410 0.000 1.111 403 S CA -0.421 57.997 58.200 0.364 0.000 0.887 403 S CB 2.202 65.583 63.200 0.301 0.000 1.095 403 S HN 1.067 nan 8.310 nan 0.000 0.476 404 R N 1.680 122.352 120.500 0.287 0.000 2.051 404 R HA 0.155 4.492 4.340 -0.004 0.000 0.225 404 R C 0.820 177.295 176.300 0.292 0.000 1.155 404 R CA 1.249 57.522 56.100 0.288 0.000 0.945 404 R CB -0.638 29.685 30.300 0.038 0.000 0.840 404 R HN 0.555 nan 8.270 nan 0.000 0.432 405 S N -0.223 115.630 115.700 0.254 0.000 2.586 405 S HA 0.378 4.845 4.470 -0.004 0.000 0.274 405 S C -0.804 173.955 174.600 0.265 0.000 1.281 405 S CA -0.189 58.167 58.200 0.261 0.000 1.035 405 S CB 1.073 64.404 63.200 0.219 0.000 0.962 405 S HN 0.502 nan 8.310 nan 0.000 0.512 406 S N 3.154 119.006 115.700 0.253 0.000 2.615 406 S HA 0.675 5.142 4.470 -0.004 0.000 0.269 406 S C -1.587 173.267 174.600 0.423 0.000 1.161 406 S CA -0.805 57.600 58.200 0.341 0.000 0.817 406 S CB 1.165 64.516 63.200 0.252 0.000 1.131 406 S HN 0.873 nan 8.310 nan 0.000 0.467 407 Y N 0.210 120.730 120.300 0.366 0.000 2.571 407 Y HA 0.625 5.173 4.550 -0.004 0.000 0.341 407 Y C -0.930 175.179 175.900 0.347 0.000 1.076 407 Y CA -1.211 57.112 58.100 0.372 0.000 1.029 407 Y CB 1.169 39.825 38.460 0.326 0.000 1.308 407 Y HN 0.915 nan 8.280 nan 0.000 0.461 408 I N 4.718 125.282 120.570 -0.010 0.000 2.752 408 I HA 0.336 4.503 4.170 -0.004 0.000 0.289 408 I C 0.794 176.880 176.117 -0.053 0.000 1.197 408 I CA 1.886 63.170 61.300 -0.027 0.000 1.432 408 I CB -0.338 37.534 38.000 -0.214 0.000 1.359 408 I HN 0.862 nan 8.210 nan 0.000 0.571 412 R N 0.284 120.269 120.500 -0.858 0.000 2.240 412 R HA 0.138 4.476 4.340 -0.004 0.000 0.203 412 R C 0.512 176.507 176.300 -0.507 0.000 1.011 412 R CA 1.342 56.970 56.100 -0.787 0.000 1.007 412 R CB 0.191 29.869 30.300 -1.037 0.000 0.911 412 R HN 0.248 nan 8.270 nan 0.000 0.468 413 Y N -1.278 119.022 120.300 0.001 0.000 2.467 413 Y HA 0.379 4.927 4.550 -0.004 0.000 0.259 413 Y C 1.084 176.883 175.900 -0.169 0.000 1.084 413 Y CA -0.035 58.088 58.100 0.038 0.000 1.275 413 Y CB 1.334 39.815 38.460 0.035 0.000 1.208 413 Y HN -0.006 nan 8.280 nan 0.000 0.511 414 G N -0.837 107.888 108.800 -0.125 0.000 2.576 414 G HA2 0.472 4.429 3.960 -0.004 0.000 0.290 414 G HA3 0.472 4.429 3.960 -0.004 0.000 0.290 414 G C -0.679 174.224 174.900 0.005 0.000 1.442 414 G CA -0.239 44.567 45.100 -0.491 0.000 0.792 414 G HN 0.211 nan 8.290 nan 0.000 0.491 415 G N -1.314 107.601 108.800 0.192 0.000 2.532 415 G HA2 0.576 4.534 3.960 -0.004 0.000 0.291 415 G HA3 0.576 4.534 3.960 -0.004 0.000 0.291 415 G C -0.711 174.512 174.900 0.539 0.000 1.349 415 G CA -0.591 44.855 45.100 0.576 0.000 1.038 415 G HN 0.525 nan 8.290 nan 0.000 0.518 416 I N -0.382 120.440 120.570 0.421 0.000 2.498 416 I HA 0.302 4.469 4.170 -0.004 0.000 0.290 416 I C -0.691 175.589 176.117 0.272 0.000 1.032 416 I CA -0.952 60.539 61.300 0.319 0.000 1.073 416 I CB 1.645 39.710 38.000 0.109 0.000 1.251 416 I HN 0.731 nan 8.210 nan 0.000 0.426 420 D N -0.400 119.837 120.400 -0.272 0.000 2.359 420 D HA 0.251 4.888 4.640 -0.004 0.000 0.230 420 D C 1.095 177.396 176.300 0.003 0.000 1.118 420 D CA -0.437 53.568 54.000 0.007 0.000 0.844 420 D CB 0.635 41.582 40.800 0.245 0.000 1.059 420 D HN 0.391 nan 8.370 nan 0.000 0.493 421 N N 3.473 122.144 118.700 -0.049 0.000 2.550 421 N HA -0.088 4.649 4.740 -0.004 0.000 0.186 421 N C 0.748 176.011 175.510 -0.411 0.000 1.110 421 N CA 0.012 53.020 53.050 -0.071 0.000 0.912 421 N CB 0.231 38.724 38.487 0.010 0.000 0.968 421 N HN 0.405 nan 8.380 nan 0.000 0.448 422 K N -0.449 119.664 120.400 -0.477 0.000 1.804 422 K HA -0.257 4.061 4.320 -0.004 0.000 0.138 422 K C 0.053 176.360 176.600 -0.489 0.000 0.925 422 K CA 1.770 57.691 56.287 -0.610 0.000 0.308 422 K CB -1.204 30.544 32.500 -1.254 0.000 0.710 422 K HN 0.081 nan 8.250 nan 0.000 0.806 423 S N -0.264 115.072 115.700 -0.606 0.000 2.809 423 S HA 0.181 4.648 4.470 -0.004 0.000 0.248 423 S C -0.980 173.517 174.600 -0.172 0.000 1.071 423 S CA -0.558 57.459 58.200 -0.304 0.000 1.059 423 S CB 0.171 63.300 63.200 -0.117 0.000 0.923 423 S HN 0.265 nan 8.310 nan 0.000 0.516 424 W N 0.867 122.097 121.300 -0.116 0.000 2.332 424 W HA 0.289 4.946 4.660 -0.004 0.000 0.306 424 W C 0.317 176.890 176.519 0.090 0.000 1.149 424 W CA -1.954 55.394 57.345 0.005 0.000 1.271 424 W CB -0.254 29.126 29.460 -0.133 0.000 1.243 424 W HN 0.473 nan 8.180 nan 0.000 0.459 425 W N 1.336 122.840 121.300 0.340 0.000 2.325 425 W HA -0.288 4.370 4.660 -0.004 0.000 0.299 425 W C 2.643 179.351 176.519 0.315 0.000 1.215 425 W CA 2.570 60.088 57.345 0.289 0.000 1.244 425 W CB -0.733 28.866 29.460 0.231 0.000 1.140 425 W HN 0.334 nan 8.180 nan 0.000 0.523 426 S N -1.296 114.733 115.700 0.550 0.000 2.419 426 S HA -0.257 4.210 4.470 -0.004 0.000 0.235 426 S C 1.310 176.100 174.600 0.318 0.000 1.019 426 S CA 1.657 60.089 58.200 0.387 0.000 0.982 426 S CB -0.764 62.621 63.200 0.309 0.000 0.789 426 S HN 0.356 nan 8.310 nan 0.000 0.490 427 H N 0.845 120.051 119.070 0.227 0.000 2.547 427 H HA 0.375 4.928 4.556 -0.004 0.000 0.272 427 H C 1.733 177.147 175.328 0.142 0.000 0.989 427 H CA 0.566 56.713 56.048 0.166 0.000 1.214 427 H CB -0.326 29.575 29.762 0.232 0.000 1.389 427 H HN 0.407 nan 8.280 nan 0.000 0.577 428 I N -0.426 120.309 120.570 0.275 0.000 2.179 428 I HA -0.245 3.922 4.170 -0.004 0.000 0.242 428 I C 2.116 178.274 176.117 0.069 0.000 1.088 428 I CA 0.969 62.398 61.300 0.215 0.000 1.357 428 I CB -0.120 38.054 38.000 0.290 0.000 1.051 428 I HN 0.235 nan 8.210 nan 0.000 0.409 429 L N 0.486 121.694 121.223 -0.025 0.000 2.093 429 L HA -0.151 4.186 4.340 -0.004 0.000 0.208 429 L C 2.208 178.966 176.870 -0.186 0.000 1.085 429 L CA 1.709 56.388 54.840 -0.268 0.000 0.755 429 L CB -0.504 41.241 42.059 -0.523 0.000 0.904 429 L HN 0.054 nan 8.230 nan 0.000 0.435 430 L N 0.101 121.238 121.223 -0.144 0.000 2.012 430 L HA -0.239 4.098 4.340 -0.004 0.000 0.210 430 L C 2.366 179.161 176.870 -0.126 0.000 1.073 430 L CA 1.599 56.335 54.840 -0.174 0.000 0.748 430 L CB -1.178 40.690 42.059 -0.319 0.000 0.891 430 L HN 0.352 nan 8.230 nan 0.000 0.431 431 N N -0.526 118.129 118.700 -0.074 0.000 2.043 431 N HA -0.216 4.521 4.740 -0.004 0.000 0.193 431 N C 1.842 177.280 175.510 -0.120 0.000 1.037 431 N CA 1.322 54.334 53.050 -0.063 0.000 0.851 431 N CB -0.640 37.844 38.487 -0.006 0.000 1.027 431 N HN 0.177 nan 8.380 nan 0.000 0.422 432 L N 1.326 122.469 121.223 -0.133 0.000 2.043 432 L HA -0.123 4.215 4.340 -0.004 0.000 0.212 432 L C 0.777 177.526 176.870 -0.202 0.000 1.075 432 L CA 1.665 56.391 54.840 -0.190 0.000 0.752 432 L CB -0.300 41.664 42.059 -0.158 0.000 0.891 432 L HN 0.082 nan 8.230 nan 0.000 0.432 436 P HA -0.035 nan 4.420 nan 0.000 0.217 436 P C 1.351 178.646 177.300 -0.008 0.000 1.151 436 P CA 1.607 64.692 63.100 -0.026 0.000 0.828 436 P CB 0.158 31.756 31.700 -0.169 0.000 0.788 437 S N 0.478 116.170 115.700 -0.014 0.000 2.370 437 S HA -0.108 4.360 4.470 -0.004 0.000 0.226 437 S C 2.100 176.753 174.600 0.087 0.000 1.033 437 S CA 1.102 59.318 58.200 0.026 0.000 1.011 437 S CB -1.226 61.972 63.200 -0.003 0.000 0.852 437 S HN 0.114 nan 8.310 nan 0.000 0.457 438 L N 1.440 122.720 121.223 0.095 0.000 2.042 438 L HA -0.111 4.226 4.340 -0.004 0.000 0.210 438 L C 1.432 178.412 176.870 0.183 0.000 1.076 438 L CA 0.825 55.752 54.840 0.144 0.000 0.749 438 L CB -0.683 41.459 42.059 0.139 0.000 0.893 438 L HN 0.331 nan 8.230 nan 0.000 0.432 442 G N 0.616 109.218 108.800 -0.329 0.000 2.195 442 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.224 442 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.224 442 G C -0.136 174.526 174.900 -0.397 0.000 0.990 442 G CA 0.308 45.056 45.100 -0.587 0.000 0.639 442 G HN 0.404 nan 8.290 nan 0.000 0.514 446 T N 1.226 115.613 114.554 -0.279 0.000 2.883 446 T HA 1.003 5.350 4.350 -0.004 0.000 0.301 446 T C -0.363 174.164 174.700 -0.288 0.000 1.158 446 T CA -0.443 61.550 62.100 -0.180 0.000 1.007 446 T CB 2.085 70.967 68.868 0.024 0.000 1.186 446 T HN 1.297 nan 8.240 nan 0.000 0.499 447 G N -0.422 108.229 108.800 -0.247 0.000 2.466 447 G HA2 0.764 4.722 3.960 -0.004 0.000 0.291 447 G HA3 0.764 4.722 3.960 -0.004 0.000 0.291 447 G C -1.422 173.354 174.900 -0.207 0.000 1.460 447 G CA -0.335 44.636 45.100 -0.215 0.000 0.791 447 G HN 1.194 nan 8.290 nan 0.000 0.505 448 A N -0.156 122.591 122.820 -0.122 0.000 2.350 448 A HA 0.844 5.162 4.320 -0.004 0.000 0.318 448 A C -1.037 176.588 177.584 0.068 0.000 1.132 448 A CA -0.584 51.371 52.037 -0.137 0.000 0.811 448 A CB 1.615 20.612 19.000 -0.005 0.000 1.313 448 A HN 0.490 nan 8.150 nan 0.000 0.454 449 D N -0.202 120.167 120.400 -0.051 0.000 2.229 449 D HA 0.469 5.107 4.640 -0.004 0.000 0.249 449 D C -1.112 175.103 176.300 -0.141 0.000 1.027 449 D CA 0.039 54.087 54.000 0.080 0.000 0.923 449 D CB 1.809 42.751 40.800 0.236 0.000 1.174 449 D HN 0.261 nan 8.370 nan 0.000 0.443 450 L N 1.729 122.695 121.223 -0.429 0.000 2.506 450 L HA 0.411 4.748 4.340 -0.004 0.000 0.247 450 L C 1.198 177.920 176.870 -0.248 0.000 1.141 450 L CA -0.158 54.322 54.840 -0.600 0.000 0.973 450 L CB 0.724 42.036 42.059 -1.244 0.000 1.319 450 L HN 0.536 nan 8.230 nan 0.000 0.455 451 G N 1.484 110.230 108.800 -0.090 0.000 2.744 451 G HA2 0.357 4.315 3.960 -0.004 0.000 0.211 451 G HA3 0.357 4.315 3.960 -0.004 0.000 0.211 451 G C 0.820 175.722 174.900 0.003 0.000 1.143 451 G CA 0.456 45.583 45.100 0.045 0.000 0.788 451 G HN 0.992 nan 8.290 nan 0.000 0.534 452 G N -1.103 107.644 108.800 -0.088 0.000 2.855 452 G HA2 0.082 4.040 3.960 -0.004 0.000 0.352 452 G HA3 0.082 4.040 3.960 -0.004 0.000 0.352 452 G C -0.698 174.228 174.900 0.042 0.000 1.415 452 G CA -0.137 44.931 45.100 -0.053 0.000 0.871 452 G HN 1.136 nan 8.290 nan 0.000 0.543 453 F N 0.913 120.781 119.950 -0.138 0.000 3.055 453 F HA 0.561 5.085 4.527 -0.004 0.000 0.358 453 F C 0.931 176.696 175.800 -0.058 0.000 1.262 453 F CA 1.408 59.338 58.000 -0.117 0.000 1.172 453 F CB 0.714 39.592 39.000 -0.203 0.000 1.503 453 F HN 2.386 nan 8.300 nan 0.000 0.621 454 G N 5.120 113.620 108.800 -0.500 0.000 2.634 454 G HA2 -0.344 3.613 3.960 -0.004 0.000 0.309 454 G HA3 -0.344 3.613 3.960 -0.004 0.000 0.309 454 G C 0.366 175.183 174.900 -0.140 0.000 1.265 454 G CA 0.746 45.641 45.100 -0.340 0.000 0.998 454 G HN 0.619 nan 8.290 nan 0.000 0.551 455 D N 1.256 121.611 120.400 -0.076 0.000 2.358 455 D HA 0.223 4.860 4.640 -0.004 0.000 0.224 455 D C 1.111 177.442 176.300 0.052 0.000 1.123 455 D CA 0.257 54.251 54.000 -0.010 0.000 0.833 455 D CB 0.120 40.917 40.800 -0.006 0.000 0.946 455 D HN 0.318 nan 8.370 nan 0.000 0.505 456 D N 0.062 120.505 120.400 0.073 0.000 2.312 456 D HA -0.051 4.586 4.640 -0.004 0.000 0.211 456 D C 0.371 176.740 176.300 0.115 0.000 0.964 456 D CA 0.702 54.780 54.000 0.129 0.000 0.877 456 D CB 0.018 40.937 40.800 0.197 0.000 0.924 456 D HN -0.006 nan 8.370 nan 0.000 0.515 457 T N 1.722 116.323 114.554 0.079 0.000 2.775 457 T HA 0.169 4.517 4.350 -0.004 0.000 0.281 457 T C 0.593 175.388 174.700 0.157 0.000 0.908 457 T CA -0.142 61.997 62.100 0.064 0.000 1.123 457 T CB 0.141 69.029 68.868 0.034 0.000 0.879 457 T HN 0.135 nan 8.240 nan 0.000 0.547 458 T N 1.132 115.775 114.554 0.149 0.000 2.899 458 T HA 0.336 4.684 4.350 -0.004 0.000 0.284 458 T C 1.486 176.223 174.700 0.062 0.000 1.004 458 T CA -1.095 61.121 62.100 0.194 0.000 1.043 458 T CB 1.374 70.378 68.868 0.226 0.000 1.013 458 T HN 0.515 nan 8.240 nan 0.000 0.518 459 R N 1.114 121.620 120.500 0.010 0.000 2.133 459 R HA -0.240 4.098 4.340 -0.004 0.000 0.245 459 R C 1.924 178.161 176.300 -0.104 0.000 1.137 459 R CA 2.754 58.703 56.100 -0.252 0.000 0.947 459 R CB -0.758 29.551 30.300 0.014 0.000 0.865 459 R HN 0.929 nan 8.270 nan 0.000 0.437 460 D N 0.440 120.872 120.400 0.054 0.000 2.144 460 D HA -0.206 4.431 4.640 -0.004 0.000 0.199 460 D C 2.042 178.409 176.300 0.112 0.000 0.984 460 D CA 0.941 55.025 54.000 0.139 0.000 0.834 460 D CB -0.588 40.386 40.800 0.290 0.000 0.955 460 D HN 0.334 nan 8.370 nan 0.000 0.465 461 L N 0.112 121.340 121.223 0.009 0.000 2.012 461 L HA -0.086 4.252 4.340 -0.004 0.000 0.210 461 L C 2.379 179.076 176.870 -0.288 0.000 1.073 461 L CA 1.319 55.823 54.840 -0.559 0.000 0.748 461 L CB -0.962 40.724 42.059 -0.622 0.000 0.891 461 L HN 0.109 nan 8.230 nan 0.000 0.431 462 L N -0.853 120.293 121.223 -0.129 0.000 2.017 462 L HA -0.199 4.138 4.340 -0.004 0.000 0.208 462 L C 2.373 179.308 176.870 0.108 0.000 1.073 462 L CA 1.824 56.685 54.840 0.035 0.000 0.745 462 L CB -0.674 41.414 42.059 0.048 0.000 0.894 462 L HN 0.312 nan 8.230 nan 0.000 0.432 463 L N -0.815 120.375 121.223 -0.056 0.000 2.013 463 L HA -0.254 4.084 4.340 -0.004 0.000 0.212 463 L C 2.807 179.663 176.870 -0.022 0.000 1.073 463 L CA 1.228 55.972 54.840 -0.161 0.000 0.753 463 L CB -0.638 41.227 42.059 -0.323 0.000 0.890 463 L HN 0.253 nan 8.230 nan 0.000 0.432 464 R N -0.698 119.816 120.500 0.023 0.000 2.092 464 R HA -0.149 4.188 4.340 -0.004 0.000 0.231 464 R C 2.132 178.495 176.300 0.105 0.000 1.119 464 R CA 1.309 57.464 56.100 0.090 0.000 0.970 464 R CB -1.044 29.356 30.300 0.165 0.000 0.864 464 R HN 0.308 nan 8.270 nan 0.000 0.440 465 F N 1.511 121.426 119.950 -0.058 0.000 2.102 465 F HA -0.133 4.392 4.527 -0.004 0.000 0.298 465 F C 2.014 177.846 175.800 0.054 0.000 1.105 465 F CA 1.360 59.353 58.000 -0.012 0.000 1.239 465 F CB -0.384 38.588 39.000 -0.046 0.000 0.991 465 F HN -0.123 nan 8.300 nan 0.000 0.474 466 L N 0.043 121.290 121.223 0.040 0.000 2.131 466 L HA -0.179 4.158 4.340 -0.004 0.000 0.210 466 L C 2.698 179.518 176.870 -0.084 0.000 1.092 466 L CA 1.052 55.871 54.840 -0.035 0.000 0.759 466 L CB -1.070 41.066 42.059 0.129 0.000 0.903 466 L HN 0.312 nan 8.230 nan 0.000 0.435 467 A N -0.325 122.480 122.820 -0.026 0.000 2.016 467 A HA -0.131 4.186 4.320 -0.004 0.000 0.217 467 A C 2.144 179.793 177.584 0.109 0.000 1.162 467 A CA 0.960 53.011 52.037 0.024 0.000 0.662 467 A CB -0.353 18.689 19.000 0.070 0.000 0.812 467 A HN 0.320 nan 8.150 nan 0.000 0.450 468 L N 0.109 121.376 121.223 0.073 0.000 2.072 468 L HA 0.084 4.421 4.340 -0.004 0.000 0.205 468 L C 2.290 179.195 176.870 0.058 0.000 1.079 468 L CA 2.251 57.169 54.840 0.130 0.000 0.752 468 L CB -1.104 40.972 42.059 0.030 0.000 0.906 468 L HN 0.256 nan 8.230 nan 0.000 0.436 469 G N -0.809 107.877 108.800 -0.190 0.000 2.462 469 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.220 469 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.220 469 G C 1.574 176.429 174.900 -0.076 0.000 1.121 469 G CA 1.019 45.993 45.100 -0.210 0.000 0.758 469 G HN 0.343 nan 8.290 nan 0.000 0.559 470 V N 0.141 119.970 119.914 -0.142 0.000 2.317 470 V HA -0.207 3.910 4.120 -0.004 0.000 0.251 470 V C 2.328 178.211 176.094 -0.353 0.000 1.065 470 V CA 1.826 63.920 62.300 -0.343 0.000 1.049 470 V CB -0.499 30.939 31.823 -0.642 0.000 0.651 470 V HN 0.421 nan 8.190 nan 0.000 0.450 471 F N -0.089 119.968 119.950 0.178 0.000 2.754 471 F HA 0.124 4.649 4.527 -0.004 0.000 0.297 471 F C 1.425 177.505 175.800 0.468 0.000 1.122 471 F CA 0.341 58.538 58.000 0.329 0.000 1.400 471 F CB -0.508 38.735 39.000 0.406 0.000 1.117 471 F HN 0.149 nan 8.300 nan 0.000 0.587 472 T N -1.888 112.907 114.554 0.402 0.000 2.771 472 T HA 0.240 4.587 4.350 -0.004 0.000 0.291 472 T C -1.871 172.848 174.700 0.031 0.000 0.954 472 T CA -2.048 60.230 62.100 0.297 0.000 1.045 472 T CB 1.692 70.617 68.868 0.095 0.000 0.917 472 T HN -0.194 nan 8.240 nan 0.000 0.484 473 P HA -0.044 nan 4.420 nan 0.000 0.216 473 P C 0.668 177.528 177.300 -0.734 0.000 1.153 473 P CA 0.437 63.275 63.100 -0.437 0.000 0.858 473 P CB 0.051 31.423 31.700 -0.546 0.000 0.789 477 D N 1.215 121.694 120.400 0.133 0.000 2.460 477 D HA 0.252 4.889 4.640 -0.004 0.000 0.232 477 D C -1.401 175.007 176.300 0.180 0.000 1.079 477 D CA -0.189 53.983 54.000 0.287 0.000 0.864 477 D CB 0.749 41.835 40.800 0.476 0.000 1.048 477 D HN 0.624 nan 8.370 nan 0.000 0.523 478 H N 2.049 121.149 119.070 0.050 0.000 2.991 478 H HA 0.593 5.147 4.556 -0.004 0.000 0.304 478 H C -0.740 174.608 175.328 0.033 0.000 1.040 478 H CA -0.632 55.426 56.048 0.015 0.000 1.410 478 H CB 0.993 30.706 29.762 -0.082 0.000 1.529 478 H HN 0.381 nan 8.280 nan 0.000 0.509 479 A N 3.505 126.263 122.820 -0.105 0.000 2.440 479 A HA 0.560 4.878 4.320 -0.004 0.000 0.251 479 A C 0.417 178.072 177.584 0.117 0.000 1.089 479 A CA 0.520 52.547 52.037 -0.017 0.000 0.779 479 A CB 0.128 19.073 19.000 -0.092 0.000 1.022 479 A HN 0.895 nan 8.150 nan 0.000 0.492 480 A N 1.656 124.609 122.820 0.220 0.000 2.039 480 A HA 0.353 4.671 4.320 -0.004 0.000 0.205 480 A C 1.357 179.151 177.584 0.351 0.000 2.297 480 A CA 0.527 52.812 52.037 0.413 0.000 1.472 480 A CB -0.423 18.812 19.000 0.392 0.000 1.030 480 A HN 0.698 nan 8.150 nan 0.000 0.511 481 E N 0.574 120.938 120.200 0.274 0.000 2.285 481 E HA 0.095 4.443 4.350 -0.004 0.000 0.194 481 E C 1.050 177.658 176.600 0.014 0.000 0.997 481 E CA 0.184 56.680 56.400 0.160 0.000 0.845 481 E CB -0.239 29.600 29.700 0.231 0.000 0.782 481 E HN 0.550 nan 8.360 nan 0.000 0.491 482 G N 1.132 109.943 108.800 0.019 0.000 2.321 482 G HA2 -0.029 3.928 3.960 -0.004 0.000 0.237 482 G HA3 -0.029 3.928 3.960 -0.004 0.000 0.237 482 G C 0.801 175.653 174.900 -0.081 0.000 1.282 482 G CA 0.421 45.499 45.100 -0.037 0.000 0.886 482 G HN 0.192 nan 8.290 nan 0.000 0.528 483 T N -0.414 114.078 114.554 -0.104 0.000 3.001 483 T HA 0.182 4.529 4.350 -0.004 0.000 0.251 483 T C 1.102 175.742 174.700 -0.100 0.000 1.040 483 T CA -0.354 61.677 62.100 -0.115 0.000 0.985 483 T CB 0.209 68.999 68.868 -0.130 0.000 1.011 483 T HN 0.490 nan 8.240 nan 0.000 0.509 484 R N 2.138 122.589 120.500 -0.082 0.000 2.389 484 R HA 0.121 4.458 4.340 -0.004 0.000 0.295 484 R C -0.597 175.626 176.300 -0.128 0.000 1.075 484 R CA -0.377 55.667 56.100 -0.092 0.000 1.005 484 R CB 0.412 30.685 30.300 -0.046 0.000 0.987 484 R HN 0.190 nan 8.270 nan 0.000 0.452 485 E N 3.818 123.906 120.200 -0.188 0.000 2.493 485 E HA -0.139 4.208 4.350 -0.004 0.000 0.255 485 E C 0.121 176.523 176.600 -0.330 0.000 0.999 485 E CA 0.549 56.808 56.400 -0.234 0.000 0.934 485 E CB 0.639 30.179 29.700 -0.267 0.000 0.940 485 E HN 0.633 nan 8.360 nan 0.000 0.473 486 Q N 0.751 120.438 119.800 -0.190 0.000 2.139 486 Q HA 0.213 4.551 4.340 -0.004 0.000 0.219 486 Q C -0.505 175.513 176.000 0.030 0.000 0.805 486 Q CA -0.365 55.423 55.803 -0.026 0.000 1.024 486 Q CB 0.314 29.128 28.738 0.125 0.000 1.163 486 Q HN 0.176 nan 8.270 nan 0.000 0.485 487 E N 0.433 120.531 120.200 -0.171 0.000 2.415 487 E HA -0.002 4.345 4.350 -0.004 0.000 0.262 487 E C 0.410 176.789 176.600 -0.367 0.000 1.038 487 E CA 0.059 56.336 56.400 -0.205 0.000 0.921 487 E CB 0.611 29.962 29.700 -0.582 0.000 0.950 487 E HN 0.250 nan 8.360 nan 0.000 0.438 488 C N 1.580 120.755 119.300 -0.209 0.000 2.403 488 C HA -0.184 4.274 4.460 -0.004 0.000 0.279 488 C C 1.977 176.672 174.990 -0.491 0.000 1.269 488 C CA 0.991 59.759 59.018 -0.416 0.000 1.774 488 C CB -1.288 26.393 27.740 -0.098 0.000 1.993 488 C HN 0.845 nan 8.230 nan 0.000 0.496 489 Y N -0.064 120.006 120.300 -0.384 0.000 2.502 489 Y HA 0.181 4.729 4.550 -0.004 0.000 0.295 489 Y C 1.872 177.643 175.900 -0.215 0.000 1.193 489 Y CA 0.269 58.201 58.100 -0.279 0.000 1.295 489 Y CB -0.966 37.315 38.460 -0.299 0.000 1.059 489 Y HN 0.301 nan 8.280 nan 0.000 0.514 490 Q N 0.172 119.672 119.800 -0.500 0.000 2.282 490 Q HA 0.230 4.568 4.340 -0.004 0.000 0.206 490 Q C -0.948 174.691 176.000 -0.603 0.000 0.878 490 Q CA 0.082 55.562 55.803 -0.538 0.000 0.944 490 Q CB 0.282 28.581 28.738 -0.733 0.000 1.100 490 Q HN 0.441 nan 8.270 nan 0.000 0.509 491 F N 0.979 120.788 119.950 -0.234 0.000 2.575 491 F HA 0.261 4.786 4.527 -0.004 0.000 0.330 491 F C 0.509 176.327 175.800 0.031 0.000 1.056 491 F CA -1.424 56.527 58.000 -0.083 0.000 0.964 491 F CB 0.945 39.912 39.000 -0.055 0.000 1.258 491 F HN -0.195 nan 8.300 nan 0.000 0.484 492 E N 0.227 120.607 120.200 0.300 0.000 2.481 492 E HA 0.066 4.413 4.350 -0.004 0.000 0.263 492 E C -0.750 176.007 176.600 0.263 0.000 0.992 492 E CA 0.237 56.769 56.400 0.220 0.000 0.938 492 E CB -0.338 29.472 29.700 0.183 0.000 0.933 492 E HN 0.513 nan 8.360 nan 0.000 0.453 493 N N 1.847 120.659 118.700 0.187 0.000 2.648 493 N HA -0.184 4.554 4.740 -0.004 0.000 0.265 493 N C 0.024 175.683 175.510 0.248 0.000 1.100 493 N CA 0.127 53.280 53.050 0.172 0.000 0.715 493 N CB -0.467 38.098 38.487 0.129 0.000 0.881 493 N HN 0.430 nan 8.380 nan 0.000 0.548 494 I N 0.649 121.357 120.570 0.230 0.000 2.315 494 I HA -0.292 3.875 4.170 -0.004 0.000 0.251 494 I C 2.573 178.840 176.117 0.251 0.000 1.125 494 I CA 1.683 63.144 61.300 0.267 0.000 1.392 494 I CB -1.038 37.049 38.000 0.144 0.000 1.065 494 I HN 0.623 nan 8.210 nan 0.000 0.424 495 E N 1.547 121.840 120.200 0.154 0.000 2.171 495 E HA -0.274 4.073 4.350 -0.004 0.000 0.197 495 E C 1.261 177.904 176.600 0.071 0.000 0.997 495 E CA 1.728 58.187 56.400 0.098 0.000 0.810 495 E CB -0.655 29.084 29.700 0.064 0.000 0.738 495 E HN 0.480 nan 8.360 nan 0.000 0.467 496 D N 0.294 120.726 120.400 0.053 0.000 2.117 496 D HA -0.076 4.562 4.640 -0.004 0.000 0.198 496 D C 1.903 178.094 176.300 -0.181 0.000 0.982 496 D CA 0.875 54.817 54.000 -0.098 0.000 0.828 496 D CB -0.526 40.148 40.800 -0.209 0.000 0.967 496 D HN 0.256 nan 8.370 nan 0.000 0.464 497 F N 0.952 120.899 119.950 -0.005 0.000 2.146 497 F HA -0.005 4.519 4.527 -0.004 0.000 0.298 497 F C 2.581 178.354 175.800 -0.044 0.000 1.096 497 F CA 0.675 58.661 58.000 -0.024 0.000 1.275 497 F CB -0.286 38.715 39.000 0.002 0.000 1.008 497 F HN -0.174 nan 8.300 nan 0.000 0.480 498 R N 0.253 120.847 120.500 0.156 0.000 2.091 498 R HA -0.168 4.169 4.340 -0.004 0.000 0.238 498 R C 2.305 178.612 176.300 0.012 0.000 1.136 498 R CA 1.809 57.950 56.100 0.068 0.000 0.959 498 R CB -0.427 29.916 30.300 0.072 0.000 0.856 498 R HN 0.188 nan 8.270 nan 0.000 0.437 499 S N -0.182 115.519 115.700 0.002 0.000 2.356 499 S HA -0.113 4.355 4.470 -0.004 0.000 0.223 499 S C 1.917 176.486 174.600 -0.052 0.000 1.032 499 S CA 1.411 59.600 58.200 -0.019 0.000 1.005 499 S CB -0.113 63.076 63.200 -0.018 0.000 0.867 499 S HN 0.163 nan 8.310 nan 0.000 0.449 500 V N 1.874 121.743 119.914 -0.075 0.000 2.358 500 V HA -0.105 4.012 4.120 -0.004 0.000 0.246 500 V C 2.012 178.032 176.094 -0.122 0.000 1.047 500 V CA 1.422 63.661 62.300 -0.103 0.000 1.035 500 V CB -0.596 31.160 31.823 -0.113 0.000 0.658 500 V HN 0.449 nan 8.190 nan 0.000 0.452 501 I N 0.290 120.797 120.570 -0.105 0.000 2.439 501 I HA -0.154 4.014 4.170 -0.004 0.000 0.251 501 I C 2.315 178.424 176.117 -0.013 0.000 1.139 501 I CA 0.963 62.199 61.300 -0.107 0.000 1.438 501 I CB -0.499 37.365 38.000 -0.227 0.000 1.085 501 I HN 0.325 nan 8.210 nan 0.000 0.427 502 N N 1.464 120.134 118.700 -0.050 0.000 2.094 502 N HA -0.180 4.558 4.740 -0.004 0.000 0.191 502 N C 1.912 177.352 175.510 -0.118 0.000 1.023 502 N CA 1.722 54.747 53.050 -0.042 0.000 0.857 502 N CB -0.382 38.083 38.487 -0.037 0.000 1.013 502 N HN 0.370 nan 8.380 nan 0.000 0.426 503 A N 0.969 123.631 122.820 -0.263 0.000 1.902 503 A HA -0.150 4.168 4.320 -0.004 0.000 0.217 503 A C 2.257 179.520 177.584 -0.535 0.000 1.181 503 A CA 1.718 53.358 52.037 -0.662 0.000 0.623 503 A CB -0.465 18.109 19.000 -0.710 0.000 0.818 503 A HN 0.238 nan 8.150 nan 0.000 0.443 504 R N -0.993 119.338 120.500 -0.282 0.000 2.080 504 R HA -0.180 4.158 4.340 -0.004 0.000 0.236 504 R C 1.742 177.973 176.300 -0.115 0.000 1.137 504 R CA 2.194 58.177 56.100 -0.194 0.000 0.943 504 R CB -1.116 29.139 30.300 -0.074 0.000 0.846 504 R HN 0.524 nan 8.270 nan 0.000 0.431 505 Y N 0.367 120.603 120.300 -0.107 0.000 2.293 505 Y HA -0.012 4.536 4.550 -0.004 0.000 0.291 505 Y C 2.270 178.142 175.900 -0.047 0.000 1.137 505 Y CA 1.568 59.645 58.100 -0.037 0.000 1.202 505 Y CB -0.074 38.382 38.460 -0.007 0.000 0.990 505 Y HN 0.078 nan 8.280 nan 0.000 0.537 506 R N -0.419 120.090 120.500 0.015 0.000 2.115 506 R HA -0.077 4.260 4.340 -0.004 0.000 0.230 506 R C 1.671 177.977 176.300 0.010 0.000 1.111 506 R CA 1.135 57.235 56.100 0.000 0.000 0.976 506 R CB -0.336 29.940 30.300 -0.040 0.000 0.870 506 R HN 0.344 nan 8.270 nan 0.000 0.445 507 L N 0.045 121.231 121.223 -0.061 0.000 2.567 507 L HA 0.008 4.346 4.340 -0.004 0.000 0.225 507 L C 2.007 178.934 176.870 0.095 0.000 1.119 507 L CA -0.077 54.792 54.840 0.049 0.000 0.871 507 L CB 0.110 42.171 42.059 0.003 0.000 1.036 507 L HN -0.040 nan 8.230 nan 0.000 0.459 508 V N 1.200 121.122 119.914 0.013 0.000 2.282 508 V HA -0.218 3.900 4.120 -0.004 0.000 0.249 508 V C -0.146 175.970 176.094 0.037 0.000 1.057 508 V CA 2.252 64.548 62.300 -0.006 0.000 1.032 508 V CB -1.249 30.499 31.823 -0.124 0.000 0.645 508 V HN 0.365 nan 8.190 nan 0.000 0.447 509 P HA -0.169 nan 4.420 nan 0.000 0.217 509 P C 1.519 178.930 177.300 0.185 0.000 1.150 509 P CA 1.398 64.567 63.100 0.115 0.000 0.832 509 P CB -0.108 31.662 31.700 0.116 0.000 0.787 510 Y N 0.384 120.730 120.300 0.077 0.000 2.184 510 Y HA -0.117 4.430 4.550 -0.004 0.000 0.290 510 Y C 1.997 177.968 175.900 0.120 0.000 1.129 510 Y CA 1.401 59.540 58.100 0.065 0.000 1.144 510 Y CB -1.051 37.386 38.460 -0.040 0.000 0.995 510 Y HN -0.236 nan 8.280 nan 0.000 0.513 511 L N -1.080 120.152 121.223 0.014 0.000 2.046 511 L HA -0.234 4.104 4.340 -0.004 0.000 0.208 511 L C 2.330 179.216 176.870 0.028 0.000 1.077 511 L CA 1.777 56.644 54.840 0.046 0.000 0.747 511 L CB -0.963 41.265 42.059 0.282 0.000 0.896 511 L HN 0.287 nan 8.230 nan 0.000 0.432 512 Y N 0.348 120.454 120.300 -0.325 0.000 2.128 512 Y HA -0.326 4.222 4.550 -0.004 0.000 0.284 512 Y C 3.026 178.760 175.900 -0.277 0.000 1.154 512 Y CA 1.698 59.397 58.100 -0.669 0.000 1.149 512 Y CB -0.404 37.646 38.460 -0.683 0.000 0.976 512 Y HN 0.125 nan 8.280 nan 0.000 0.505 513 S N -0.216 115.430 115.700 -0.090 0.000 2.353 513 S HA -0.217 4.250 4.470 -0.004 0.000 0.222 513 S C 1.988 176.506 174.600 -0.137 0.000 1.035 513 S CA 1.744 59.918 58.200 -0.044 0.000 1.025 513 S CB -0.405 62.914 63.200 0.199 0.000 0.902 513 S HN 0.572 nan 8.310 nan 0.000 0.440 514 E N -0.010 120.088 120.200 -0.170 0.000 2.110 514 E HA -0.028 4.319 4.350 -0.004 0.000 0.193 514 E C 0.863 177.456 176.600 -0.012 0.000 0.988 514 E CA 0.405 56.711 56.400 -0.157 0.000 0.804 514 E CB -0.550 28.909 29.700 -0.401 0.000 0.745 514 E HN 0.762 nan 8.360 nan 0.000 0.458 518 A N 1.688 124.395 122.820 -0.188 0.000 1.883 518 A HA -0.065 4.252 4.320 -0.004 0.000 0.217 518 A C 2.266 179.706 177.584 -0.241 0.000 1.186 518 A CA 2.437 54.370 52.037 -0.174 0.000 0.624 518 A CB -0.830 18.081 19.000 -0.147 0.000 0.822 518 A HN 0.366 nan 8.150 nan 0.000 0.444 519 A N -0.535 122.069 122.820 -0.359 0.000 1.898 519 A HA 0.013 4.331 4.320 -0.004 0.000 0.216 519 A C 2.121 179.540 177.584 -0.275 0.000 1.181 519 A CA 1.467 53.296 52.037 -0.347 0.000 0.620 519 A CB -0.574 18.188 19.000 -0.396 0.000 0.819 519 A HN 0.466 nan 8.150 nan 0.000 0.442 520 L N -0.342 120.706 121.223 -0.292 0.000 2.291 520 L HA -0.053 4.285 4.340 -0.004 0.000 0.214 520 L C 1.213 178.000 176.870 -0.139 0.000 1.120 520 L CA 0.696 55.401 54.840 -0.224 0.000 0.799 520 L CB -0.254 41.670 42.059 -0.225 0.000 0.925 520 L HN 0.417 nan 8.230 nan 0.000 0.446 521 N N -0.767 117.852 118.700 -0.135 0.000 2.204 521 N HA 0.000 4.738 4.740 -0.004 0.000 0.219 521 N C -0.566 174.881 175.510 -0.107 0.000 1.151 521 N CA 0.070 53.060 53.050 -0.100 0.000 0.867 521 N CB 0.584 39.025 38.487 -0.076 0.000 1.043 521 N HN 0.079 nan 8.380 nan 0.000 0.516 522 D N 1.467 121.789 120.400 -0.129 0.000 2.723 522 D HA -0.165 4.472 4.640 -0.004 0.000 0.236 522 D C -0.404 175.839 176.300 -0.095 0.000 1.138 522 D CA 1.320 55.243 54.000 -0.129 0.000 0.676 522 D CB -0.738 39.981 40.800 -0.135 0.000 1.069 522 D HN 0.365 nan 8.370 nan 0.000 0.430 526 F N 3.745 123.771 119.950 0.127 0.000 2.399 526 F HA 0.623 5.148 4.527 -0.004 0.000 0.334 526 F C -0.407 175.338 175.800 -0.092 0.000 1.097 526 F CA -0.337 57.659 58.000 -0.007 0.000 1.076 526 F CB 1.555 40.593 39.000 0.064 0.000 1.162 526 F HN -0.200 nan 8.300 nan 0.000 0.495 527 K N 3.136 123.559 120.400 0.039 0.000 2.468 527 K HA 0.461 4.779 4.320 -0.004 0.000 0.252 527 K C -2.830 173.612 176.600 -0.263 0.000 0.932 527 K CA -2.059 54.100 56.287 -0.214 0.000 0.794 527 K CB 1.989 34.344 32.500 -0.243 0.000 1.241 527 K HN 0.198 nan 8.250 nan 0.000 0.428 528 P HA 0.017 nan 4.420 nan 0.000 0.269 528 P C 0.440 177.650 177.300 -0.151 0.000 1.209 528 P CA -0.408 62.492 63.100 -0.333 0.000 0.776 528 P CB 0.502 31.910 31.700 -0.487 0.000 0.876 529 L N 2.329 123.558 121.223 0.010 0.000 2.081 529 L HA -0.153 4.184 4.340 -0.004 0.000 0.212 529 L C 2.492 179.498 176.870 0.227 0.000 1.080 529 L CA 2.499 57.437 54.840 0.164 0.000 0.754 529 L CB -1.589 40.586 42.059 0.194 0.000 0.893 529 L HN 0.604 nan 8.230 nan 0.000 0.433 530 G N -1.889 107.027 108.800 0.194 0.000 2.448 530 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.219 530 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.219 530 G C 1.402 176.474 174.900 0.287 0.000 1.127 530 G CA 0.290 45.548 45.100 0.263 0.000 0.766 530 G HN 0.262 nan 8.290 nan 0.000 0.552 531 F N 0.553 120.424 119.950 -0.131 0.000 2.234 531 F HA 0.027 4.552 4.527 -0.004 0.000 0.299 531 F C 2.643 178.274 175.800 -0.282 0.000 1.087 531 F CA 0.143 57.979 58.000 -0.272 0.000 1.340 531 F CB -0.437 38.231 39.000 -0.553 0.000 1.031 531 F HN 0.019 nan 8.300 nan 0.000 0.500 532 V N -2.604 117.246 119.914 -0.106 0.000 2.825 532 V HA -0.109 4.008 4.120 -0.004 0.000 0.246 532 V C -0.188 175.567 176.094 -0.566 0.000 1.068 532 V CA 0.813 62.877 62.300 -0.394 0.000 1.088 532 V CB -0.500 30.979 31.823 -0.574 0.000 0.733 532 V HN 0.173 nan 8.190 nan 0.000 0.468 533 Y N 0.825 121.164 120.300 0.065 0.000 2.562 533 Y HA 0.381 4.929 4.550 -0.004 0.000 0.363 533 Y C -1.711 174.238 175.900 0.082 0.000 0.991 533 Y CA -2.395 55.746 58.100 0.069 0.000 1.121 533 Y CB 0.454 38.959 38.460 0.075 0.000 1.159 533 Y HN 0.163 nan 8.280 nan 0.000 0.651 534 P HA -0.071 nan 4.420 nan 0.000 0.229 534 P C 0.194 177.565 177.300 0.119 0.000 1.160 534 P CA 1.256 64.433 63.100 0.129 0.000 0.777 534 P CB 0.582 32.328 31.700 0.078 0.000 0.814 535 D N -0.720 119.753 120.400 0.122 0.000 2.349 535 D HA 0.011 4.648 4.640 -0.004 0.000 0.214 535 D C 0.269 176.629 176.300 0.100 0.000 1.063 535 D CA 0.455 54.513 54.000 0.096 0.000 0.847 535 D CB -0.109 40.740 40.800 0.080 0.000 0.933 535 D HN 0.164 nan 8.370 nan 0.000 0.513 536 D N 1.746 122.226 120.400 0.134 0.000 2.396 536 D HA 0.040 4.678 4.640 -0.004 0.000 0.225 536 D C 0.425 176.768 176.300 0.073 0.000 1.121 536 D CA -0.322 53.748 54.000 0.115 0.000 0.853 536 D CB 0.833 41.732 40.800 0.166 0.000 1.043 536 D HN -0.261 nan 8.370 nan 0.000 0.500 540 I N -1.714 118.913 120.570 0.096 0.000 2.700 540 I HA -0.013 4.154 4.170 -0.004 0.000 0.261 540 I C 1.528 177.690 176.117 0.075 0.000 1.219 540 I CA 1.369 62.744 61.300 0.125 0.000 1.463 540 I CB -0.280 37.802 38.000 0.135 0.000 1.092 540 I HN 0.172 nan 8.210 nan 0.000 0.452 541 R N 1.195 121.701 120.500 0.009 0.000 2.362 541 R HA 0.346 4.683 4.340 -0.004 0.000 0.227 541 R C 0.262 176.548 176.300 -0.022 0.000 0.905 541 R CA -0.059 56.028 56.100 -0.022 0.000 1.067 541 R CB 0.361 30.629 30.300 -0.054 0.000 1.078 541 R HN 0.227 nan 8.270 nan 0.000 0.516 542 V N 2.305 122.218 119.914 -0.002 0.000 2.572 542 V HA 0.013 4.130 4.120 -0.004 0.000 0.291 542 V C 1.165 177.264 176.094 0.008 0.000 1.039 542 V CA 0.667 62.973 62.300 0.010 0.000 1.055 542 V CB 1.214 33.069 31.823 0.052 0.000 0.969 542 V HN 0.250 nan 8.190 nan 0.000 0.482 543 E N 1.891 122.089 120.200 -0.004 0.000 2.572 543 E HA 0.044 4.392 4.350 -0.004 0.000 0.220 543 E C 0.020 176.591 176.600 -0.048 0.000 0.945 543 E CA 0.228 56.611 56.400 -0.030 0.000 1.070 543 E CB 0.654 30.328 29.700 -0.044 0.000 1.090 543 E HN 0.967 nan 8.360 nan 0.000 0.506 544 D N 0.379 120.773 120.400 -0.010 0.000 2.501 544 D HA 0.072 4.710 4.640 -0.004 0.000 0.226 544 D C 0.043 176.368 176.300 0.043 0.000 1.198 544 D CA -0.089 53.906 54.000 -0.008 0.000 0.830 544 D CB 0.122 40.963 40.800 0.069 0.000 1.014 544 D HN -0.058 nan 8.370 nan 0.000 0.496 545 Q N -0.163 119.644 119.800 0.011 0.000 2.379 545 Q HA 0.681 5.019 4.340 -0.004 0.000 0.278 545 Q C -0.896 175.094 176.000 -0.016 0.000 1.068 545 Q CA -0.749 55.059 55.803 0.008 0.000 0.816 545 Q CB 2.979 31.719 28.738 0.003 0.000 1.387 545 Q HN 0.045 nan 8.270 nan 0.000 0.413 549 G N 3.921 112.581 108.800 -0.233 0.000 2.596 549 G HA2 -0.355 3.602 3.960 -0.004 0.000 0.295 549 G HA3 -0.355 3.602 3.960 -0.004 0.000 0.295 549 G C 0.368 175.276 174.900 0.014 0.000 1.240 549 G CA 0.608 45.655 45.100 -0.089 0.000 0.985 549 G HN 0.778 nan 8.290 nan 0.000 0.555 550 N N 0.880 119.639 118.700 0.099 0.000 2.177 550 N HA 0.201 4.939 4.740 -0.004 0.000 0.218 550 N C 1.254 176.840 175.510 0.127 0.000 1.182 550 N CA 0.739 53.845 53.050 0.093 0.000 0.882 550 N CB 1.110 39.655 38.487 0.096 0.000 1.052 550 N HN 0.543 nan 8.380 nan 0.000 0.519 551 E N 0.417 120.724 120.200 0.178 0.000 2.332 551 E HA 0.258 4.605 4.350 -0.004 0.000 0.202 551 E C 0.906 177.568 176.600 0.103 0.000 0.877 551 E CA 0.231 56.721 56.400 0.150 0.000 0.979 551 E CB 1.042 30.828 29.700 0.144 0.000 0.969 551 E HN 0.382 nan 8.360 nan 0.000 0.495 555 A N 4.406 127.310 122.820 0.139 0.000 3.124 555 A HA 0.689 5.006 4.320 -0.004 0.000 0.295 555 A C -2.897 174.812 177.584 0.208 0.000 1.199 555 A CA -1.007 51.139 52.037 0.181 0.000 0.845 555 A CB 0.135 19.269 19.000 0.223 0.000 1.381 555 A HN 0.573 nan 8.150 nan 0.000 0.537 556 P HA 0.259 nan 4.420 nan 0.000 0.272 556 P C 0.046 177.502 177.300 0.260 0.000 1.223 556 P CA 0.143 63.385 63.100 0.237 0.000 0.784 556 P CB 1.193 33.035 31.700 0.236 0.000 0.923 557 V N 3.817 123.844 119.914 0.188 0.000 2.530 557 V HA 0.008 4.125 4.120 -0.004 0.000 0.282 557 V C 0.670 176.906 176.094 0.237 0.000 1.048 557 V CA 0.377 62.734 62.300 0.094 0.000 0.997 557 V CB -0.298 31.562 31.823 0.062 0.000 0.987 557 V HN 0.656 nan 8.190 nan 0.000 0.477 558 Y N 1.180 121.616 120.300 0.227 0.000 2.717 558 Y HA 0.610 5.158 4.550 -0.004 0.000 0.250 558 Y C 0.221 176.353 175.900 0.386 0.000 1.149 558 Y CA -0.893 57.402 58.100 0.326 0.000 1.211 558 Y CB -0.025 38.575 38.460 0.234 0.000 1.289 558 Y HN 0.519 nan 8.280 nan 0.000 0.552 559 E N 1.876 122.112 120.200 0.060 0.000 2.199 559 E HA 0.234 4.581 4.350 -0.004 0.000 0.269 559 E C -1.077 175.270 176.600 -0.422 0.000 0.899 559 E CA -1.058 55.269 56.400 -0.122 0.000 0.772 559 E CB 2.036 31.613 29.700 -0.206 0.000 1.155 559 E HN 0.315 nan 8.360 nan 0.000 0.408 560 Q N 2.376 121.554 119.800 -1.036 0.000 2.364 560 Q HA -0.002 4.335 4.340 -0.004 0.000 0.267 560 Q C -0.210 175.489 176.000 -0.502 0.000 0.999 560 Q CA 0.202 55.214 55.803 -1.318 0.000 0.886 560 Q CB 0.339 28.122 28.738 -1.592 0.000 1.243 560 Q HN 0.528 nan 8.270 nan 0.000 0.415 561 N N -0.350 118.180 118.700 -0.282 0.000 2.863 561 N HA -0.213 4.524 4.740 -0.004 0.000 0.245 561 N C -1.156 174.303 175.510 -0.085 0.000 1.001 561 N CA 1.120 54.095 53.050 -0.125 0.000 0.901 561 N CB -1.526 36.892 38.487 -0.116 0.000 1.124 561 N HN 0.608 nan 8.380 nan 0.000 0.582 562 A N 0.335 123.099 122.820 -0.094 0.000 2.354 562 A HA 0.500 4.818 4.320 -0.004 0.000 0.269 562 A C 1.139 178.722 177.584 -0.001 0.000 1.109 562 A CA -0.123 51.885 52.037 -0.049 0.000 0.800 562 A CB 0.529 19.482 19.000 -0.080 0.000 1.045 562 A HN 0.283 nan 8.150 nan 0.000 0.489 563 R N 0.913 121.432 120.500 0.033 0.000 2.468 563 R HA 0.362 4.700 4.340 -0.004 0.000 0.280 563 R C 0.646 176.974 176.300 0.046 0.000 0.963 563 R CA 0.566 56.695 56.100 0.049 0.000 1.083 563 R CB 0.681 31.017 30.300 0.059 0.000 1.200 563 R HN 0.995 nan 8.270 nan 0.000 0.541 564 G N 0.617 109.411 108.800 -0.010 0.000 2.325 564 G HA2 0.270 4.228 3.960 -0.004 0.000 0.295 564 G HA3 0.270 4.228 3.960 -0.004 0.000 0.295 564 G C -1.735 172.920 174.900 -0.410 0.000 1.274 564 G CA -1.010 43.932 45.100 -0.262 0.000 0.857 564 G HN 0.186 nan 8.290 nan 0.000 0.499 565 R N -1.844 118.147 120.500 -0.847 0.000 2.728 565 R HA 0.605 4.943 4.340 -0.004 0.000 0.274 565 R C -1.684 174.235 176.300 -0.635 0.000 1.030 565 R CA -1.095 54.664 56.100 -0.568 0.000 0.876 565 R CB 0.590 30.734 30.300 -0.260 0.000 1.259 565 R HN 0.504 nan 8.270 nan 0.000 0.468 566 Y N 0.474 120.756 120.300 -0.031 0.000 2.309 566 Y HA 0.470 5.018 4.550 -0.004 0.000 0.327 566 Y C 0.706 176.603 175.900 -0.004 0.000 1.172 566 Y CA -0.190 57.937 58.100 0.044 0.000 1.280 566 Y CB 1.540 40.071 38.460 0.118 0.000 1.234 566 Y HN 0.521 nan 8.280 nan 0.000 0.512 567 V N 0.007 120.014 119.914 0.155 0.000 3.078 567 V HA 0.583 4.700 4.120 -0.004 0.000 0.311 567 V C -1.877 174.271 176.094 0.091 0.000 1.138 567 V CA -1.337 60.990 62.300 0.045 0.000 1.007 567 V CB 2.103 33.828 31.823 -0.164 0.000 1.045 567 V HN 0.619 nan 8.190 nan 0.000 0.432 568 Y N 2.978 123.222 120.300 -0.093 0.000 2.341 568 Y HA 0.774 5.321 4.550 -0.004 0.000 0.338 568 Y C -0.954 174.838 175.900 -0.180 0.000 0.965 568 Y CA -1.296 56.744 58.100 -0.101 0.000 1.108 568 Y CB 1.747 40.153 38.460 -0.090 0.000 1.180 568 Y HN 0.762 nan 8.280 nan 0.000 0.458 569 L N 9.250 129.950 121.223 -0.872 0.000 2.280 569 L HA 0.371 4.709 4.340 -0.004 0.000 0.287 569 L C -2.042 174.167 176.870 -1.101 0.000 1.023 569 L CA -1.874 52.492 54.840 -0.791 0.000 0.819 569 L CB 1.744 43.544 42.059 -0.433 0.000 1.212 569 L HN 0.572 nan 8.230 nan 0.000 0.420 570 P HA -0.033 nan 4.420 nan 0.000 0.241 570 P C -0.267 176.686 177.300 -0.578 0.000 1.191 570 P CA 0.699 63.285 63.100 -0.857 0.000 0.771 570 P CB 0.385 31.328 31.700 -1.262 0.000 0.929 571 E N -2.589 117.347 120.200 -0.440 0.000 2.447 571 E HA 0.299 4.647 4.350 -0.004 0.000 0.279 571 E C -0.808 175.714 176.600 -0.131 0.000 1.053 571 E CA -1.043 55.242 56.400 -0.192 0.000 0.840 571 E CB 0.781 30.444 29.700 -0.061 0.000 1.409 571 E HN -0.193 nan 8.360 nan 0.000 0.461 575 F N 5.592 125.474 119.950 -0.114 0.000 2.445 575 F HA 0.408 4.933 4.527 -0.004 0.000 0.359 575 F C -0.598 174.975 175.800 -0.379 0.000 1.101 575 F CA -0.698 57.057 58.000 -0.408 0.000 1.177 575 F CB 0.354 39.170 39.000 -0.306 0.000 1.110 575 F HN 0.265 nan 8.300 nan 0.000 0.522 576 I N 6.410 126.540 120.570 -0.734 0.000 2.509 576 I HA 0.396 4.563 4.170 -0.004 0.000 0.293 576 I C -0.741 174.913 176.117 -0.772 0.000 1.020 576 I CA -0.972 59.931 61.300 -0.662 0.000 1.088 576 I CB 1.979 39.720 38.000 -0.432 0.000 1.267 576 I HN 0.544 nan 8.210 nan 0.000 0.430 577 K N 5.308 125.291 120.400 -0.695 0.000 2.443 577 K HA 0.544 4.862 4.320 -0.004 0.000 0.252 577 K C -0.856 175.507 176.600 -0.395 0.000 0.933 577 K CA -0.539 55.467 56.287 -0.468 0.000 0.792 577 K CB 2.401 34.642 32.500 -0.431 0.000 1.185 577 K HN 0.141 nan 8.250 nan 0.000 0.425 581 D N 1.000 121.401 120.400 0.002 0.000 2.319 581 D HA 0.312 4.949 4.640 -0.004 0.000 0.230 581 D C 1.417 177.719 176.300 0.004 0.000 1.094 581 D CA 0.795 54.795 54.000 -0.000 0.000 0.856 581 D CB -0.285 40.510 40.800 -0.009 0.000 0.915 581 D HN 0.412 nan 8.370 nan 0.000 0.517 582 G N 0.162 108.974 108.800 0.020 0.000 2.199 582 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.254 582 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.254 582 G C 0.476 175.395 174.900 0.032 0.000 0.982 582 G CA 0.510 45.632 45.100 0.036 0.000 0.632 582 G HN 0.844 nan 8.290 nan 0.000 0.529 583 S N -0.337 115.362 115.700 -0.003 0.000 2.645 583 S HA 0.762 5.229 4.470 -0.004 0.000 0.266 583 S C 0.074 174.619 174.600 -0.093 0.000 1.258 583 S CA -0.446 57.728 58.200 -0.043 0.000 0.990 583 S CB 1.640 64.805 63.200 -0.059 0.000 0.967 583 S HN 0.711 nan 8.310 nan 0.000 0.556 584 I N 2.045 122.512 120.570 -0.171 0.000 2.418 584 I HA 0.313 4.480 4.170 -0.004 0.000 0.287 584 I C 0.102 176.048 176.117 -0.285 0.000 1.008 584 I CA -0.526 60.582 61.300 -0.321 0.000 1.104 584 I CB 2.085 39.823 38.000 -0.437 0.000 1.264 584 I HN 0.826 nan 8.210 nan 0.000 0.438 585 S N 4.792 120.301 115.700 -0.319 0.000 2.585 585 S HA 0.591 5.059 4.470 -0.004 0.000 0.277 585 S C -0.504 173.883 174.600 -0.355 0.000 1.241 585 S CA -0.680 57.346 58.200 -0.289 0.000 1.041 585 S CB 1.522 64.561 63.200 -0.270 0.000 0.987 585 S HN 0.608 nan 8.310 nan 0.000 0.512 586 E N 0.546 120.580 120.200 -0.276 0.000 2.272 586 E HA 0.481 4.828 4.350 -0.004 0.000 0.269 586 E C -1.255 175.234 176.600 -0.186 0.000 0.877 586 E CA -0.562 55.679 56.400 -0.264 0.000 0.755 586 E CB 2.171 31.734 29.700 -0.228 0.000 1.192 586 E HN 0.800 nan 8.360 nan 0.000 0.422 587 E N 2.311 122.427 120.200 -0.141 0.000 2.291 587 E HA 0.236 4.583 4.350 -0.004 0.000 0.276 587 E C -1.434 175.170 176.600 0.008 0.000 0.896 587 E CA -0.606 55.771 56.400 -0.037 0.000 0.774 587 E CB 1.835 31.561 29.700 0.044 0.000 1.227 587 E HN 0.219 nan 8.360 nan 0.000 0.413 588 V N 5.525 125.434 119.914 -0.009 0.000 2.508 588 V HA 0.254 4.372 4.120 -0.004 0.000 0.281 588 V C 0.119 176.231 176.094 0.030 0.000 1.041 588 V CA 0.016 62.328 62.300 0.021 0.000 1.016 588 V CB 0.484 32.318 31.823 0.019 0.000 0.984 588 V HN 0.549 nan 8.190 nan 0.000 0.478 589 L N 4.712 125.948 121.223 0.022 0.000 2.362 589 L HA 0.547 4.884 4.340 -0.004 0.000 0.275 589 L C 0.235 177.085 176.870 -0.033 0.000 0.998 589 L CA -0.585 54.189 54.840 -0.109 0.000 0.820 589 L CB 2.142 43.974 42.059 -0.378 0.000 1.270 589 L HN 0.595 nan 8.230 nan 0.000 0.415 590 E N 2.055 122.286 120.200 0.051 0.000 2.392 590 E HA 0.103 4.450 4.350 -0.004 0.000 0.256 590 E C -0.243 176.428 176.600 0.118 0.000 1.145 590 E CA -0.496 55.959 56.400 0.093 0.000 0.929 590 E CB 0.939 30.701 29.700 0.104 0.000 0.998 590 E HN 0.324 nan 8.360 nan 0.000 0.442 591 K N 0.765 121.171 120.400 0.009 0.000 2.561 591 K HA 0.092 4.410 4.320 -0.004 0.000 0.280 591 K C 0.103 176.664 176.600 -0.064 0.000 0.975 591 K CA 1.003 57.231 56.287 -0.099 0.000 1.024 591 K CB -0.039 32.397 32.500 -0.106 0.000 0.883 591 K HN 0.689 nan 8.250 nan 0.000 0.496 592 G N 1.052 109.719 108.800 -0.221 0.000 2.316 592 G HA2 -0.113 3.844 3.960 -0.004 0.000 0.349 592 G HA3 -0.113 3.844 3.960 -0.004 0.000 0.349 592 G C -1.277 173.549 174.900 -0.123 0.000 1.274 592 G CA -0.536 44.502 45.100 -0.104 0.000 1.018 592 G HN 0.529 nan 8.290 nan 0.000 0.486 593 V N 2.260 122.118 119.914 -0.093 0.000 2.530 593 V HA 0.590 4.708 4.120 -0.004 0.000 0.282 593 V C 0.158 176.011 176.094 -0.400 0.000 1.048 593 V CA -0.107 62.151 62.300 -0.070 0.000 0.997 593 V CB 1.054 32.880 31.823 0.005 0.000 0.987 593 V HN 0.744 nan 8.190 nan 0.000 0.477 594 H N 2.873 121.990 119.070 0.079 0.000 2.930 594 H HA 0.320 4.874 4.556 -0.004 0.000 0.371 594 H C -1.539 173.882 175.328 0.155 0.000 1.169 594 H CA -0.559 55.538 56.048 0.081 0.000 1.157 594 H CB 2.269 32.019 29.762 -0.020 0.000 1.789 594 H HN 0.627 nan 8.280 nan 0.000 0.547 595 Y N 2.510 122.908 120.300 0.162 0.000 2.326 595 Y HA 0.357 4.904 4.550 -0.004 0.000 0.337 595 Y C -0.386 175.493 175.900 -0.034 0.000 1.023 595 Y CA -0.626 57.484 58.100 0.016 0.000 1.143 595 Y CB 0.733 39.159 38.460 -0.057 0.000 1.183 595 Y HN 0.372 nan 8.280 nan 0.000 0.485 596 V N 2.523 122.061 119.914 -0.627 0.000 2.555 596 V HA 0.495 4.612 4.120 -0.004 0.000 0.302 596 V C -0.769 175.048 176.094 -0.463 0.000 1.038 596 V CA -1.072 60.932 62.300 -0.492 0.000 0.887 596 V CB 1.703 33.050 31.823 -0.794 0.000 0.991 596 V HN 0.646 nan 8.190 nan 0.000 0.434 597 D N 3.267 123.612 120.400 -0.092 0.000 2.348 597 D HA 0.492 5.130 4.640 -0.004 0.000 0.253 597 D C -0.405 175.951 176.300 0.092 0.000 1.161 597 D CA 0.218 54.229 54.000 0.018 0.000 0.876 597 D CB 1.791 42.654 40.800 0.105 0.000 1.160 597 D HN 0.521 nan 8.370 nan 0.000 0.459 598 V N 2.125 122.061 119.914 0.036 0.000 2.462 598 V HA 0.473 4.591 4.120 -0.004 0.000 0.288 598 V C 0.429 176.549 176.094 0.044 0.000 1.020 598 V CA -1.006 61.337 62.300 0.070 0.000 0.857 598 V CB 1.405 33.277 31.823 0.082 0.000 1.013 598 V HN 0.670 nan 8.190 nan 0.000 0.431 599 A N 3.882 126.724 122.820 0.037 0.000 2.327 599 A HA 0.560 4.877 4.320 -0.004 0.000 0.255 599 A C 1.306 178.904 177.584 0.024 0.000 1.099 599 A CA -0.226 51.827 52.037 0.026 0.000 0.801 599 A CB 0.348 19.357 19.000 0.014 0.000 1.062 599 A HN 0.870 nan 8.150 nan 0.000 0.496 600 L N 0.047 121.279 121.223 0.016 0.000 2.079 600 L HA -0.188 4.149 4.340 -0.004 0.000 0.210 600 L C 1.520 178.362 176.870 -0.046 0.000 1.081 600 L CA 1.914 56.754 54.840 -0.000 0.000 0.752 600 L CB -0.342 41.709 42.059 -0.012 0.000 0.896 600 L HN 0.983 nan 8.230 nan 0.000 0.433 601 N N -0.917 117.753 118.700 -0.049 0.000 2.279 601 N HA 0.033 4.771 4.740 -0.004 0.000 0.226 601 N C -0.438 175.055 175.510 -0.028 0.000 1.126 601 N CA -0.041 52.966 53.050 -0.071 0.000 0.846 601 N CB 0.143 38.586 38.487 -0.075 0.000 1.050 601 N HN 0.302 nan 8.380 nan 0.000 0.502 602 E N -0.298 119.902 120.200 -0.001 0.000 2.222 602 E HA 0.444 4.792 4.350 -0.004 0.000 0.267 602 E C -1.159 175.480 176.600 0.066 0.000 0.884 602 E CA -1.007 55.408 56.400 0.026 0.000 0.764 602 E CB 2.765 32.469 29.700 0.007 0.000 1.169 602 E HN -0.115 nan 8.360 nan 0.000 0.413 603 V N 4.769 124.755 119.914 0.121 0.000 2.347 603 V HA 0.359 4.476 4.120 -0.004 0.000 0.280 603 V C -2.160 174.082 176.094 0.245 0.000 1.021 603 V CA -1.659 60.759 62.300 0.197 0.000 0.847 603 V CB 1.070 32.994 31.823 0.168 0.000 0.990 603 V HN 0.565 nan 8.190 nan 0.000 0.444 604 P HA 0.731 nan 4.420 nan 0.000 0.290 604 P C -1.379 176.029 177.300 0.180 0.000 1.283 604 P CA -0.576 62.603 63.100 0.131 0.000 0.869 604 P CB 2.345 34.178 31.700 0.221 0.000 1.100 605 L N -1.180 120.024 121.223 -0.032 0.000 2.765 605 L HA 0.705 5.042 4.340 -0.004 0.000 0.263 605 L C -1.629 175.091 176.870 -0.250 0.000 1.068 605 L CA -1.001 53.834 54.840 -0.009 0.000 0.903 605 L CB 0.825 42.971 42.059 0.144 0.000 1.512 605 L HN 0.119 nan 8.230 nan 0.000 0.404 606 F N 1.326 121.325 119.950 0.081 0.000 2.529 606 F HA 0.722 5.246 4.527 -0.004 0.000 0.320 606 F C -0.437 175.392 175.800 0.048 0.000 1.118 606 F CA -0.772 57.279 58.000 0.086 0.000 0.915 606 F CB 2.091 41.134 39.000 0.071 0.000 1.161 606 F HN 0.245 nan 8.300 nan 0.000 0.445 607 I N 3.177 123.870 120.570 0.205 0.000 2.331 607 I HA 0.345 4.512 4.170 -0.004 0.000 0.292 607 I C 0.353 176.627 176.117 0.262 0.000 0.998 607 I CA -0.810 60.589 61.300 0.165 0.000 1.267 607 I CB 1.167 39.224 38.000 0.094 0.000 1.386 607 I HN 0.584 nan 8.210 nan 0.000 0.476 608 R N 2.816 123.430 120.500 0.190 0.000 2.679 608 R HA 0.083 4.421 4.340 -0.004 0.000 0.268 608 R C 0.591 176.901 176.300 0.017 0.000 1.044 608 R CA -0.147 56.033 56.100 0.134 0.000 1.105 608 R CB 0.362 30.726 30.300 0.106 0.000 0.989 608 R HN 0.660 nan 8.270 nan 0.000 0.447 609 S N 1.221 116.792 115.700 -0.215 0.000 2.642 609 S HA 0.029 4.497 4.470 -0.004 0.000 0.308 609 S C 1.302 175.594 174.600 -0.513 0.000 1.255 609 S CA 1.148 58.880 58.200 -0.779 0.000 1.057 609 S CB -0.037 62.904 63.200 -0.430 0.000 0.785 609 S HN 0.863 nan 8.310 nan 0.000 0.500 610 G N 3.722 112.130 108.800 -0.653 0.000 2.148 610 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.254 610 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.254 610 G C -0.027 174.869 174.900 -0.006 0.000 0.981 610 G CA 0.535 45.521 45.100 -0.190 0.000 0.670 610 G HN 0.692 nan 8.290 nan 0.000 0.528 611 K N -0.476 119.964 120.400 0.067 0.000 2.350 611 K HA 0.821 5.138 4.320 -0.004 0.000 0.241 611 K C 0.262 176.969 176.600 0.180 0.000 0.994 611 K CA 0.029 56.399 56.287 0.137 0.000 0.839 611 K CB 2.076 34.648 32.500 0.119 0.000 1.244 611 K HN 0.832 nan 8.250 nan 0.000 0.443 612 C N -0.890 118.483 119.300 0.121 0.000 3.241 612 C HA 0.852 5.309 4.460 -0.004 0.000 0.312 612 C C -0.556 174.365 174.990 -0.115 0.000 1.350 612 C CA -1.109 57.929 59.018 0.033 0.000 1.415 612 C CB 0.319 28.092 27.740 0.056 0.000 1.770 612 C HN 0.887 nan 8.230 nan 0.000 0.466 613 I N -1.296 119.125 120.570 -0.249 0.000 2.828 613 I HA 0.881 5.049 4.170 -0.004 0.000 0.302 613 I C -2.927 173.017 176.117 -0.288 0.000 1.101 613 I CA -2.409 58.582 61.300 -0.515 0.000 1.031 613 I CB 2.527 40.022 38.000 -0.842 0.000 1.231 613 I HN 0.535 nan 8.210 nan 0.000 0.427 614 P HA 0.319 nan 4.420 nan 0.000 0.288 614 P C -0.991 176.307 177.300 -0.003 0.000 1.267 614 P CA -0.414 62.658 63.100 -0.048 0.000 0.815 614 P CB 2.124 33.856 31.700 0.053 0.000 0.989 615 V N 2.630 122.564 119.914 0.034 0.000 2.483 615 V HA 0.540 4.657 4.120 -0.004 0.000 0.297 615 V C 0.529 176.675 176.094 0.088 0.000 1.027 615 V CA -0.808 61.549 62.300 0.094 0.000 0.855 615 V CB 1.365 33.266 31.823 0.130 0.000 0.995 615 V HN 0.758 nan 8.190 nan 0.000 0.424 616 A N 4.222 127.098 122.820 0.093 0.000 2.287 616 A HA 0.666 4.984 4.320 -0.004 0.000 0.273 616 A C 0.266 177.898 177.584 0.081 0.000 1.091 616 A CA -0.475 51.609 52.037 0.077 0.000 0.817 616 A CB 0.329 19.374 19.000 0.074 0.000 1.069 616 A HN 0.741 nan 8.150 nan 0.000 0.492 617 E N 0.265 120.503 120.200 0.063 0.000 2.390 617 E HA 0.348 4.695 4.350 -0.004 0.000 0.261 617 E C 0.420 177.055 176.600 0.059 0.000 1.076 617 E CA 0.268 56.702 56.400 0.056 0.000 0.905 617 E CB 0.718 30.440 29.700 0.036 0.000 0.984 617 E HN 0.709 nan 8.360 nan 0.000 0.427 618 A N 1.347 124.196 122.820 0.049 0.000 2.520 618 A HA 0.422 4.740 4.320 -0.004 0.000 0.245 618 A C 0.016 177.620 177.584 0.033 0.000 1.072 618 A CA 0.485 52.548 52.037 0.043 0.000 0.761 618 A CB 0.048 19.057 19.000 0.016 0.000 1.004 618 A HN 0.554 nan 8.150 nan 0.000 0.499 619 A N 1.816 124.667 122.820 0.051 0.000 2.430 619 A HA 0.695 5.012 4.320 -0.004 0.000 0.300 619 A C 0.311 177.837 177.584 -0.096 0.000 1.124 619 A CA -0.521 51.529 52.037 0.022 0.000 0.766 619 A CB 0.907 19.954 19.000 0.078 0.000 1.328 619 A HN 0.795 nan 8.150 nan 0.000 0.424 620 E N -0.827 119.312 120.200 -0.101 0.000 2.474 620 E HA 0.142 4.490 4.350 -0.004 0.000 0.194 620 E C 0.011 176.487 176.600 -0.208 0.000 1.041 620 E CA 0.567 56.844 56.400 -0.205 0.000 0.874 620 E CB 0.173 29.840 29.700 -0.055 0.000 0.914 620 E HN 0.734 nan 8.360 nan 0.000 0.498 621 C N -3.620 115.672 119.300 -0.013 0.000 3.239 621 C HA 0.359 4.816 4.460 -0.004 0.000 0.317 621 C C 1.697 176.878 174.990 0.317 0.000 1.310 621 C CA -0.999 58.132 59.018 0.189 0.000 1.371 621 C CB 0.767 28.558 27.740 0.085 0.000 1.714 621 C HN -0.039 nan 8.230 nan 0.000 0.473 622 V N 1.619 121.736 119.914 0.338 0.000 2.332 622 V HA -0.220 3.898 4.120 -0.004 0.000 0.248 622 V C 2.801 178.945 176.094 0.083 0.000 1.055 622 V CA 2.624 65.027 62.300 0.172 0.000 1.038 622 V CB -0.832 31.044 31.823 0.087 0.000 0.651 622 V HN 1.066 nan 8.190 nan 0.000 0.450 623 K N 0.008 120.447 120.400 0.064 0.000 2.074 623 K HA -0.250 4.067 4.320 -0.004 0.000 0.209 623 K C 1.397 178.012 176.600 0.025 0.000 1.048 623 K CA 2.086 58.386 56.287 0.022 0.000 0.926 623 K CB -0.183 32.320 32.500 0.004 0.000 0.713 623 K HN 0.452 nan 8.250 nan 0.000 0.444 624 D N 0.417 120.844 120.400 0.046 0.000 2.328 624 D HA 0.076 4.713 4.640 -0.004 0.000 0.226 624 D C 0.094 176.423 176.300 0.049 0.000 1.066 624 D CA 0.214 54.236 54.000 0.037 0.000 0.861 624 D CB 0.023 40.842 40.800 0.031 0.000 0.912 624 D HN 0.252 nan 8.370 nan 0.000 0.521 625 I N 1.412 122.021 120.570 0.064 0.000 2.598 625 I HA -0.055 4.113 4.170 -0.004 0.000 0.284 625 I C 0.640 176.780 176.117 0.038 0.000 1.140 625 I CA -0.076 61.263 61.300 0.065 0.000 1.420 625 I CB 0.436 38.480 38.000 0.074 0.000 1.387 625 I HN -0.266 nan 8.210 nan 0.000 0.553 626 D N 5.445 125.868 120.400 0.039 0.000 2.365 626 D HA 0.070 4.708 4.640 -0.004 0.000 0.237 626 D C 1.030 177.351 176.300 0.034 0.000 1.190 626 D CA -0.341 53.677 54.000 0.029 0.000 0.867 626 D CB 0.921 41.737 40.800 0.026 0.000 1.050 626 D HN 0.637 nan 8.370 nan 0.000 0.491 627 T N 0.362 114.934 114.554 0.030 0.000 3.086 627 T HA 0.091 4.439 4.350 -0.004 0.000 0.250 627 T C 1.190 175.913 174.700 0.038 0.000 1.074 627 T CA -0.152 61.972 62.100 0.039 0.000 0.988 627 T CB 0.308 69.198 68.868 0.037 0.000 0.988 627 T HN 0.164 nan 8.240 nan 0.000 0.530 628 E N 1.910 122.128 120.200 0.029 0.000 2.028 628 E HA 0.132 4.480 4.350 -0.004 0.000 0.190 628 E C 0.802 177.420 176.600 0.029 0.000 0.984 628 E CA 0.751 57.167 56.400 0.026 0.000 0.800 628 E CB 0.072 29.782 29.700 0.018 0.000 0.758 628 E HN 0.616 nan 8.360 nan 0.000 0.448 632 L N 2.336 123.554 121.223 -0.008 0.000 2.282 632 L HA 0.611 4.948 4.340 -0.004 0.000 0.288 632 L C -0.544 176.295 176.870 -0.051 0.000 1.033 632 L CA -1.023 53.805 54.840 -0.019 0.000 0.807 632 L CB 1.180 43.246 42.059 0.013 0.000 1.209 632 L HN 0.548 nan 8.230 nan 0.000 0.423 633 I N 2.417 122.937 120.570 -0.083 0.000 2.433 633 I HA 0.791 4.958 4.170 -0.004 0.000 0.292 633 I C 0.568 176.618 176.117 -0.113 0.000 1.001 633 I CA -0.134 61.093 61.300 -0.121 0.000 1.119 633 I CB 1.136 39.038 38.000 -0.163 0.000 1.289 633 I HN 0.840 nan 8.210 nan 0.000 0.438 634 G N 5.802 114.523 108.800 -0.131 0.000 2.240 634 G HA2 -0.060 3.898 3.960 -0.004 0.000 0.199 634 G HA3 -0.060 3.898 3.960 -0.004 0.000 0.199 634 G C -1.698 173.105 174.900 -0.161 0.000 1.342 634 G CA -0.771 44.267 45.100 -0.104 0.000 1.145 634 G HN 0.315 nan 8.290 nan 0.000 0.477 635 Y N 1.055 121.349 120.300 -0.010 0.000 2.308 635 Y HA 0.521 5.069 4.550 -0.004 0.000 0.329 635 Y C 1.583 177.487 175.900 0.007 0.000 1.111 635 Y CA 0.249 58.350 58.100 0.001 0.000 1.179 635 Y CB 1.811 40.279 38.460 0.013 0.000 1.201 635 Y HN 0.693 nan 8.280 nan 0.000 0.483 636 E N 2.109 122.387 120.200 0.130 0.000 2.130 636 E HA -0.148 4.200 4.350 -0.004 0.000 0.196 636 E C 2.086 178.735 176.600 0.083 0.000 0.998 636 E CA 1.704 58.149 56.400 0.074 0.000 0.806 636 E CB -0.223 29.505 29.700 0.047 0.000 0.738 636 E HN 0.937 nan 8.360 nan 0.000 0.459 637 G N -0.546 108.316 108.800 0.104 0.000 2.920 637 G HA2 -0.034 3.924 3.960 -0.004 0.000 0.208 637 G HA3 -0.034 3.924 3.960 -0.004 0.000 0.208 637 G C 0.452 175.396 174.900 0.074 0.000 1.159 637 G CA 0.526 45.670 45.100 0.075 0.000 0.784 637 G HN 0.322 nan 8.290 nan 0.000 0.535 638 S N -0.198 115.560 115.700 0.096 0.000 2.693 638 S HA 0.737 5.204 4.470 -0.004 0.000 0.276 638 S C -0.011 174.650 174.600 0.101 0.000 1.192 638 S CA 0.106 58.366 58.200 0.099 0.000 0.994 638 S CB 1.896 65.174 63.200 0.129 0.000 1.012 638 S HN 0.580 nan 8.310 nan 0.000 0.550 639 S N -0.008 115.760 115.700 0.114 0.000 2.627 639 S HA 0.709 5.176 4.470 -0.004 0.000 0.283 639 S C -1.564 173.158 174.600 0.204 0.000 1.127 639 S CA -0.792 57.487 58.200 0.131 0.000 0.863 639 S CB 1.245 64.497 63.200 0.086 0.000 1.121 639 S HN 1.047 nan 8.310 nan 0.000 0.479 640 Y N 0.432 120.779 120.300 0.078 0.000 2.433 640 Y HA 0.538 5.086 4.550 -0.004 0.000 0.337 640 Y C -0.922 175.046 175.900 0.113 0.000 1.026 640 Y CA -0.379 57.784 58.100 0.104 0.000 1.037 640 Y CB 2.137 40.670 38.460 0.122 0.000 1.245 640 Y HN 0.809 nan 8.280 nan 0.000 0.443 641 T N 7.881 122.050 114.554 -0.641 0.000 2.747 641 T HA 0.281 4.628 4.350 -0.004 0.000 0.301 641 T C -0.748 173.591 174.700 -0.602 0.000 0.952 641 T CA -0.254 61.595 62.100 -0.418 0.000 0.983 641 T CB -0.047 68.712 68.868 -0.181 0.000 0.930 641 T HN 0.532 nan 8.240 nan 0.000 0.494 642 L N 5.163 126.281 121.223 -0.175 0.000 2.290 642 L HA 0.433 4.770 4.340 -0.004 0.000 0.284 642 L C -0.645 176.242 176.870 0.029 0.000 1.078 642 L CA -0.663 54.221 54.840 0.073 0.000 0.815 642 L CB 0.242 42.432 42.059 0.218 0.000 1.162 642 L HN 0.609 nan 8.230 nan 0.000 0.435 643 Y N 5.471 125.713 120.300 -0.095 0.000 2.327 643 Y HA 0.467 5.015 4.550 -0.004 0.000 0.336 643 Y C -0.308 175.525 175.900 -0.113 0.000 1.035 643 Y CA -0.216 57.718 58.100 -0.277 0.000 1.165 643 Y CB 0.702 38.945 38.460 -0.362 0.000 1.181 643 Y HN 0.724 nan 8.280 nan 0.000 0.494 644 E N 4.755 124.651 120.200 -0.507 0.000 2.304 644 E HA 0.388 4.736 4.350 -0.004 0.000 0.277 644 E C -1.964 174.433 176.600 -0.338 0.000 0.898 644 E CA -0.908 55.390 56.400 -0.170 0.000 0.764 644 E CB 2.084 31.752 29.700 -0.054 0.000 1.216 644 E HN 0.640 nan 8.360 nan 0.000 0.419 645 D N 1.651 122.026 120.400 -0.041 0.000 2.846 645 D HA 0.151 4.789 4.640 -0.004 0.000 0.273 645 D C 0.395 176.712 176.300 0.029 0.000 1.145 645 D CA -0.320 53.664 54.000 -0.027 0.000 1.091 645 D CB 0.013 40.874 40.800 0.102 0.000 1.364 645 D HN 0.413 nan 8.370 nan 0.000 0.613 646 D N -1.766 118.659 120.400 0.042 0.000 2.347 646 D HA 0.134 4.772 4.640 -0.004 0.000 0.215 646 D C 1.636 177.922 176.300 -0.024 0.000 0.976 646 D CA 0.871 54.880 54.000 0.014 0.000 0.884 646 D CB -0.433 40.399 40.800 0.053 0.000 0.915 646 D HN 0.864 nan 8.370 nan 0.000 0.526 647 G N 0.183 108.994 108.800 0.018 0.000 2.168 647 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.263 647 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.263 647 G C 0.850 175.704 174.900 -0.078 0.000 0.977 647 G CA 0.767 45.842 45.100 -0.042 0.000 0.659 647 G HN 0.490 nan 8.290 nan 0.000 0.533 648 I N -1.595 118.897 120.570 -0.129 0.000 4.033 648 I HA 0.278 4.446 4.170 -0.004 0.000 0.296 648 I C 1.431 177.303 176.117 -0.409 0.000 1.210 648 I CA -0.107 60.998 61.300 -0.325 0.000 1.341 648 I CB 0.129 37.830 38.000 -0.498 0.000 1.369 648 I HN 0.209 nan 8.210 nan 0.000 0.453 649 H N 0.406 119.455 119.070 -0.034 0.000 2.889 649 H HA 0.369 4.923 4.556 -0.004 0.000 0.279 649 H C -0.080 175.168 175.328 -0.133 0.000 1.553 649 H CA -0.574 55.430 56.048 -0.073 0.000 1.593 649 H CB 0.751 30.465 29.762 -0.080 0.000 1.718 649 H HN -0.174 nan 8.280 nan 0.000 0.901 650 K N 0.442 120.764 120.400 -0.130 0.000 2.726 650 K HA 0.080 4.397 4.320 -0.004 0.000 0.209 650 K C -0.670 175.408 176.600 -0.869 0.000 1.082 650 K CA -0.030 55.865 56.287 -0.653 0.000 1.081 650 K CB 0.479 32.783 32.500 -0.327 0.000 0.830 650 K HN 0.382 nan 8.250 nan 0.000 0.470 651 D N 0.279 120.398 120.400 -0.470 0.000 2.522 651 D HA 0.037 4.674 4.640 -0.004 0.000 0.218 651 D C 0.194 176.416 176.300 -0.129 0.000 1.149 651 D CA -0.253 53.590 54.000 -0.262 0.000 0.981 651 D CB 0.222 40.958 40.800 -0.107 0.000 1.041 651 D HN 0.090 nan 8.370 nan 0.000 0.518 652 Y N 0.337 120.697 120.300 0.100 0.000 2.448 652 Y HA 0.075 4.623 4.550 -0.004 0.000 0.289 652 Y C 2.026 178.034 175.900 0.180 0.000 1.114 652 Y CA -0.075 58.119 58.100 0.156 0.000 1.235 652 Y CB -0.109 38.410 38.460 0.098 0.000 1.045 652 Y HN 0.295 nan 8.280 nan 0.000 0.554 653 D N 0.480 121.030 120.400 0.251 0.000 2.144 653 D HA -0.089 4.549 4.640 -0.004 0.000 0.200 653 D C 0.394 176.820 176.300 0.212 0.000 0.978 653 D CA 0.735 54.861 54.000 0.210 0.000 0.833 653 D CB 0.108 40.982 40.800 0.122 0.000 0.961 653 D HN 0.093 nan 8.370 nan 0.000 0.470 654 K N 1.334 121.824 120.400 0.149 0.000 2.469 654 K HA -0.060 4.258 4.320 -0.004 0.000 0.274 654 K C 1.395 178.090 176.600 0.159 0.000 0.983 654 K CA 0.026 56.377 56.287 0.107 0.000 0.974 654 K CB 0.474 33.001 32.500 0.044 0.000 0.913 654 K HN 0.252 nan 8.250 nan 0.000 0.493 655 K N 1.039 121.512 120.400 0.122 0.000 2.209 655 K HA -0.155 4.162 4.320 -0.004 0.000 0.204 655 K C 0.745 177.421 176.600 0.126 0.000 1.048 655 K CA 1.360 57.733 56.287 0.144 0.000 0.940 655 K CB 0.034 32.571 32.500 0.062 0.000 0.729 655 K HN 0.338 nan 8.250 nan 0.000 0.451 656 E N 1.191 121.419 120.200 0.047 0.000 2.333 656 E HA -0.086 4.262 4.350 -0.004 0.000 0.198 656 E C 1.085 177.633 176.600 -0.088 0.000 1.007 656 E CA 0.718 57.113 56.400 -0.007 0.000 0.845 656 E CB -0.122 29.565 29.700 -0.022 0.000 0.766 656 E HN 0.394 nan 8.360 nan 0.000 0.507 657 N N -0.373 118.226 118.700 -0.168 0.000 2.494 657 N HA -0.058 4.680 4.740 -0.004 0.000 0.182 657 N C -0.627 174.459 175.510 -0.707 0.000 1.076 657 N CA 0.553 53.261 53.050 -0.570 0.000 0.908 657 N CB 0.168 38.112 38.487 -0.905 0.000 0.967 657 N HN 0.229 nan 8.380 nan 0.000 0.449 658 Y N 0.464 120.663 120.300 -0.167 0.000 2.364 658 Y HA 0.429 4.977 4.550 -0.004 0.000 0.340 658 Y C 0.374 176.236 175.900 -0.064 0.000 0.975 658 Y CA -1.192 56.850 58.100 -0.097 0.000 1.089 658 Y CB 1.475 39.907 38.460 -0.046 0.000 1.192 658 Y HN -0.120 nan 8.280 nan 0.000 0.454 659 R N 0.759 121.310 120.500 0.086 0.000 2.604 659 R HA 0.774 5.112 4.340 -0.004 0.000 0.281 659 R C -2.199 174.137 176.300 0.060 0.000 1.020 659 R CA -0.986 55.153 56.100 0.065 0.000 0.899 659 R CB 1.274 31.599 30.300 0.041 0.000 1.205 659 R HN 0.393 nan 8.270 nan 0.000 0.450 660 V N 4.651 124.594 119.914 0.049 0.000 2.455 660 V HA 0.244 4.362 4.120 -0.004 0.000 0.273 660 V C 0.167 176.303 176.094 0.069 0.000 1.045 660 V CA -0.365 61.960 62.300 0.043 0.000 0.976 660 V CB 0.777 32.617 31.823 0.029 0.000 0.993 660 V HN 0.551 nan 8.190 nan 0.000 0.475 661 L N 4.881 126.168 121.223 0.108 0.000 2.307 661 L HA 0.597 4.934 4.340 -0.004 0.000 0.284 661 L C 0.133 177.075 176.870 0.120 0.000 1.023 661 L CA -0.194 54.722 54.840 0.126 0.000 0.810 661 L CB 1.806 43.977 42.059 0.187 0.000 1.231 661 L HN 0.546 nan 8.230 nan 0.000 0.423 662 T N 2.397 117.003 114.554 0.087 0.000 2.812 662 T HA 0.305 4.653 4.350 -0.004 0.000 0.282 662 T C -0.138 174.601 174.700 0.065 0.000 0.990 662 T CA -0.655 61.490 62.100 0.075 0.000 0.960 662 T CB 2.104 71.005 68.868 0.055 0.000 0.948 662 T HN 0.451 nan 8.240 nan 0.000 0.438 663 K N 0.000 120.440 120.400 0.067 0.000 2.780 663 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 663 K CA 0.000 56.316 56.287 0.048 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