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 3pha_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAMIRKYRYG APFDTEALTE KIETAEEAFP YGEISQKEGF AFTYIMDEDD DATA SEQUENCE IVYGLGESNR GINKRGYCYI SNCTDDPIHT EDKRSLYGAH NFIIVSGKTT DATA SEQUENCE FGLFFDYPSK LTFDIGYTRM DTLKVSCENA DLDIYVIEGE NAYDIVKQFR DATA SEQUENCE RVIGRSYIPP KFAFGFGQSR YGYTTKEDFR AVAKGYRENH IPIDMIYMDI DATA SEQUENCE DYMQDFKDFT VNEKNFPDFP EFVKEMKDQE LRLIPIIDAG VKVEKGYEVY DATA SEQUENCE EEGVKNNYFC KREDGSDFVA AVWPGDTHFP DMLNPEARKW FGDKYRFLID DATA SEQUENCE QGIEGFWNDM NEPAIFYSSE GLAEAKEFAG EFAKDTEGKI HPWAMQAKMK DATA SEQUENCE DIVNSPEDYK RFYHNVNGKK IRHDKVHNLF GYNMTRAAGE AFERIDPEKR DATA SEQUENCE FLMFSRSSYI GMHRYGGIWM GDNKSWWSHI LLNLKMLPSL NMCGFMYTGA DATA SEQUENCE DLGGFGDDTT RDLLLRFLAL GVFTPLMRDH AAEGTREQEC YQFENIEDFR DATA SEQUENCE SVINARYRLV PYLYSEYMKA ALNDDMYFKP LGFVYPDDKM AIRVEDQLML DATA SEQUENCE GNEIMIAPVY EQNARGRYVY LPEEMKFIKF MPDGSISEEV LEKGVHYVDV DATA SEQUENCE ALNEVPLFIR SGKCIPVAEA AECVKDIDTE NMQLIGYEGS SYTLYEDDGI DATA SEQUENCE HKDYDKKENY RVLTK 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.518 175.510 0.014 0.000 1.280 -1 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 -1 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 0 A N 0.970 123.796 122.820 0.011 0.000 2.416 0 A HA 0.156 4.474 4.320 -0.003 0.000 0.252 0 A C 1.152 178.750 177.584 0.023 0.000 1.353 0 A CA 0.117 52.163 52.037 0.015 0.000 0.996 0 A CB -0.311 18.691 19.000 0.004 0.000 0.961 0 A HN 0.533 nan 8.150 nan 0.000 0.523 1 M N -0.086 119.533 119.600 0.033 0.000 2.673 1 M HA 0.462 4.940 4.480 -0.003 0.000 0.334 1 M C -0.857 175.490 176.300 0.078 0.000 1.211 1 M CA 0.370 55.698 55.300 0.046 0.000 0.962 1 M CB 0.112 32.733 32.600 0.034 0.000 1.343 1 M HN 0.274 nan 8.290 nan 0.000 0.511 2 I N 1.305 121.929 120.570 0.091 0.000 2.854 2 I HA 0.245 4.413 4.170 -0.003 0.000 0.280 2 I C -0.675 175.541 176.117 0.165 0.000 1.482 2 I CA -0.506 60.883 61.300 0.149 0.000 0.884 2 I CB 0.739 38.824 38.000 0.140 0.000 1.600 2 I HN 0.177 nan 8.210 nan 0.000 0.585 3 R N 3.041 123.621 120.500 0.133 0.000 2.590 3 R HA 0.257 4.595 4.340 -0.003 0.000 0.274 3 R C 0.117 176.436 176.300 0.032 0.000 1.061 3 R CA 0.046 56.158 56.100 0.021 0.000 1.081 3 R CB 0.823 31.111 30.300 -0.020 0.000 0.984 3 R HN 0.216 nan 8.270 nan 0.000 0.448 4 K N 3.306 123.590 120.400 -0.194 0.000 2.323 4 K HA 0.219 4.538 4.320 -0.003 0.000 0.259 4 K C -1.516 174.838 176.600 -0.410 0.000 0.947 4 K CA -0.592 55.543 56.287 -0.253 0.000 0.819 4 K CB 1.083 33.404 32.500 -0.299 0.000 1.109 4 K HN 0.491 nan 8.250 nan 0.000 0.429 5 Y N 2.349 122.611 120.300 -0.064 0.000 2.335 5 Y HA 0.365 4.913 4.550 -0.002 0.000 0.338 5 Y C 0.352 176.214 175.900 -0.064 0.000 0.977 5 Y CA -0.895 57.219 58.100 0.023 0.000 1.114 5 Y CB 1.700 40.362 38.460 0.335 0.000 1.182 5 Y HN 0.501 nan 8.280 nan 0.000 0.463 6 R N 2.344 122.791 120.500 -0.089 0.000 2.407 6 R HA 0.508 4.846 4.340 -0.003 0.000 0.303 6 R C -2.218 173.899 176.300 -0.305 0.000 0.981 6 R CA -0.682 55.346 56.100 -0.120 0.000 0.905 6 R CB 0.559 30.790 30.300 -0.114 0.000 1.099 6 R HN 0.635 nan 8.270 nan 0.000 0.459 7 Y N 3.795 124.074 120.300 -0.035 0.000 2.346 7 Y HA 0.496 5.044 4.550 -0.003 0.000 0.332 7 Y C 0.919 176.801 175.900 -0.030 0.000 0.985 7 Y CA 0.273 58.352 58.100 -0.035 0.000 1.112 7 Y CB 2.234 40.622 38.460 -0.119 0.000 1.170 7 Y HN 0.990 nan 8.280 nan 0.000 0.447 8 G N 1.997 110.864 108.800 0.111 0.000 2.528 8 G HA2 -0.026 3.932 3.960 -0.003 0.000 0.262 8 G HA3 -0.026 3.932 3.960 -0.003 0.000 0.262 8 G C -0.453 174.481 174.900 0.057 0.000 1.200 8 G CA -0.230 44.921 45.100 0.085 0.000 0.951 8 G HN 1.303 nan 8.290 nan 0.000 0.566 9 A N 1.220 124.080 122.820 0.067 0.000 2.923 9 A HA 0.747 5.066 4.320 -0.003 0.000 0.343 9 A C -2.100 175.532 177.584 0.080 0.000 1.199 9 A CA -0.690 51.380 52.037 0.056 0.000 0.878 9 A CB 0.695 19.724 19.000 0.049 0.000 1.104 9 A HN 0.522 nan 8.150 nan 0.000 0.483 10 P HA 0.077 nan 4.420 nan 0.000 0.265 10 P C -0.228 177.149 177.300 0.128 0.000 1.193 10 P CA 0.180 63.356 63.100 0.126 0.000 0.765 10 P CB 0.193 31.958 31.700 0.107 0.000 0.823 11 F N 2.593 122.557 119.950 0.024 0.000 2.529 11 F HA 0.082 4.607 4.527 -0.003 0.000 0.365 11 F C 0.809 176.625 175.800 0.028 0.000 1.102 11 F CA -0.074 57.927 58.000 0.001 0.000 1.271 11 F CB 0.388 39.356 39.000 -0.053 0.000 1.120 11 F HN 0.209 nan 8.300 nan 0.000 0.579 12 D N 3.780 123.930 120.400 -0.417 0.000 2.339 12 D HA 0.073 4.711 4.640 -0.003 0.000 0.241 12 D C 1.033 177.379 176.300 0.078 0.000 1.183 12 D CA 0.138 54.063 54.000 -0.125 0.000 0.859 12 D CB 1.125 41.815 40.800 -0.185 0.000 1.067 12 D HN 0.670 nan 8.370 nan 0.000 0.484 13 T N 0.473 115.213 114.554 0.311 0.000 3.043 13 T HA -0.030 4.318 4.350 -0.003 0.000 0.263 13 T C 0.541 175.496 174.700 0.425 0.000 1.094 13 T CA 0.285 62.630 62.100 0.408 0.000 1.127 13 T CB -0.272 68.866 68.868 0.451 0.000 0.905 13 T HN 0.644 nan 8.240 nan 0.000 0.490 14 E N 0.183 120.578 120.200 0.325 0.000 2.694 14 E HA -0.253 4.095 4.350 -0.003 0.000 0.272 14 E C 1.149 177.963 176.600 0.357 0.000 1.040 14 E CA 0.248 56.820 56.400 0.287 0.000 0.809 14 E CB -2.083 27.754 29.700 0.228 0.000 1.389 14 E HN 0.696 nan 8.360 nan 0.000 0.413 15 A N 0.266 123.324 122.820 0.396 0.000 1.855 15 A HA 0.043 4.361 4.320 -0.003 0.000 0.215 15 A C 1.132 178.776 177.584 0.100 0.000 1.191 15 A CA 0.961 53.185 52.037 0.312 0.000 0.613 15 A CB 0.001 19.320 19.000 0.530 0.000 0.829 15 A HN 0.164 nan 8.150 nan 0.000 0.442 16 L N 0.062 121.327 121.223 0.070 0.000 2.417 16 L HA 0.221 4.560 4.340 -0.003 0.000 0.268 16 L C 1.674 178.531 176.870 -0.022 0.000 1.158 16 L CA 0.931 55.719 54.840 -0.086 0.000 0.819 16 L CB 1.074 43.044 42.059 -0.148 0.000 1.112 16 L HN 0.402 nan 8.230 nan 0.000 0.458 17 T N -2.711 111.799 114.554 -0.073 0.000 3.069 17 T HA 0.176 4.524 4.350 -0.003 0.000 0.252 17 T C 0.402 175.079 174.700 -0.039 0.000 1.053 17 T CA -0.217 61.860 62.100 -0.038 0.000 0.964 17 T CB -0.117 68.716 68.868 -0.057 0.000 1.005 17 T HN 0.454 nan 8.240 nan 0.000 0.532 18 E N 1.627 121.792 120.200 -0.058 0.000 2.145 18 E HA 0.354 4.702 4.350 -0.003 0.000 0.270 18 E C -0.546 176.057 176.600 0.005 0.000 0.906 18 E CA -0.673 55.703 56.400 -0.040 0.000 0.761 18 E CB 1.052 30.708 29.700 -0.072 0.000 1.116 18 E HN 0.166 nan 8.360 nan 0.000 0.408 19 K N 5.617 126.030 120.400 0.022 0.000 2.412 19 K HA 0.123 4.441 4.320 -0.003 0.000 0.284 19 K C -0.615 176.024 176.600 0.064 0.000 1.046 19 K CA -0.147 56.171 56.287 0.051 0.000 0.999 19 K CB 0.349 32.868 32.500 0.033 0.000 0.941 19 K HN 0.538 nan 8.250 nan 0.000 0.474 20 I N 5.237 125.880 120.570 0.120 0.000 2.406 20 I HA 0.107 4.276 4.170 -0.003 0.000 0.290 20 I C 0.528 176.692 176.117 0.077 0.000 0.999 20 I CA -0.782 60.594 61.300 0.125 0.000 1.124 20 I CB 1.493 39.646 38.000 0.255 0.000 1.289 20 I HN 0.729 nan 8.210 nan 0.000 0.441 21 E N 3.892 124.106 120.200 0.024 0.000 2.409 21 E HA 0.153 4.502 4.350 -0.003 0.000 0.257 21 E C -0.575 175.988 176.600 -0.062 0.000 1.150 21 E CA -0.439 55.951 56.400 -0.016 0.000 0.942 21 E CB 0.282 29.966 29.700 -0.027 0.000 0.979 21 E HN 0.430 nan 8.360 nan 0.000 0.447 22 T N 1.660 116.164 114.554 -0.082 0.000 2.776 22 T HA 0.338 4.686 4.350 -0.003 0.000 0.292 22 T C 0.302 174.892 174.700 -0.184 0.000 0.921 22 T CA -0.159 61.859 62.100 -0.137 0.000 1.038 22 T CB 0.383 69.188 68.868 -0.104 0.000 0.910 22 T HN 0.598 nan 8.240 nan 0.000 0.536 23 A N 2.893 125.524 122.820 -0.315 0.000 2.482 23 A HA 0.234 4.553 4.320 -0.003 0.000 0.249 23 A C 1.241 178.676 177.584 -0.248 0.000 1.114 23 A CA 0.021 51.835 52.037 -0.372 0.000 0.797 23 A CB 0.140 18.664 19.000 -0.793 0.000 1.067 23 A HN 0.734 nan 8.150 nan 0.000 0.514 24 E N -1.391 118.723 120.200 -0.144 0.000 2.603 24 E HA 0.077 4.425 4.350 -0.003 0.000 0.224 24 E C 0.281 176.899 176.600 0.031 0.000 0.896 24 E CA 0.300 56.671 56.400 -0.048 0.000 1.224 24 E CB 0.174 29.848 29.700 -0.043 0.000 1.206 24 E HN 0.773 nan 8.360 nan 0.000 0.576 25 E N 0.038 120.289 120.200 0.085 0.000 2.385 25 E HA 0.508 4.856 4.350 -0.003 0.000 0.254 25 E C 0.187 176.922 176.600 0.224 0.000 1.228 25 E CA -0.505 55.973 56.400 0.130 0.000 0.956 25 E CB 0.385 30.148 29.700 0.106 0.000 1.116 25 E HN 0.005 nan 8.360 nan 0.000 0.507 26 A N 0.173 123.087 122.820 0.157 0.000 2.366 26 A HA 0.229 4.547 4.320 -0.003 0.000 0.250 26 A C -0.381 177.302 177.584 0.166 0.000 1.099 26 A CA -0.428 51.711 52.037 0.170 0.000 0.794 26 A CB -0.158 18.906 19.000 0.107 0.000 1.056 26 A HN 0.495 nan 8.150 nan 0.000 0.499 27 F N 0.874 120.796 119.950 -0.047 0.000 2.495 27 F HA 0.367 4.892 4.527 -0.003 0.000 0.365 27 F C -1.312 174.348 175.800 -0.233 0.000 1.090 27 F CA -1.527 56.316 58.000 -0.262 0.000 1.235 27 F CB 0.914 39.843 39.000 -0.118 0.000 1.119 27 F HN 0.357 nan 8.300 nan 0.000 0.562 28 P HA -0.099 nan 4.420 nan 0.000 0.220 28 P C -1.246 175.478 177.300 -0.960 0.000 1.148 28 P CA 1.583 64.188 63.100 -0.825 0.000 0.803 28 P CB 0.063 31.205 31.700 -0.930 0.000 0.782 29 Y N -2.703 117.390 120.300 -0.344 0.000 2.588 29 Y HA 0.504 5.052 4.550 -0.003 0.000 0.343 29 Y C 1.315 177.454 175.900 0.398 0.000 1.065 29 Y CA -0.553 57.508 58.100 -0.064 0.000 1.038 29 Y CB 1.065 39.244 38.460 -0.469 0.000 1.297 29 Y HN 0.005 nan 8.280 nan 0.000 0.467 30 G N 1.707 110.878 108.800 0.618 0.000 2.578 30 G HA2 -0.200 3.759 3.960 -0.003 0.000 0.275 30 G HA3 -0.200 3.759 3.960 -0.003 0.000 0.275 30 G C -0.818 174.267 174.900 0.307 0.000 1.271 30 G CA 0.187 45.569 45.100 0.469 0.000 0.941 30 G HN 0.664 nan 8.290 nan 0.000 0.564 31 E N -1.324 118.977 120.200 0.168 0.000 2.308 31 E HA 0.600 4.948 4.350 -0.003 0.000 0.275 31 E C -0.909 175.694 176.600 0.005 0.000 0.890 31 E CA -0.746 55.708 56.400 0.090 0.000 0.754 31 E CB 1.828 31.528 29.700 -0.000 0.000 1.207 31 E HN 0.486 nan 8.360 nan 0.000 0.426 32 I N 1.854 122.411 120.570 -0.023 0.000 2.392 32 I HA 0.411 4.579 4.170 -0.003 0.000 0.295 32 I C -0.215 175.772 176.117 -0.218 0.000 0.985 32 I CA -0.071 61.094 61.300 -0.224 0.000 1.221 32 I CB 1.693 39.549 38.000 -0.240 0.000 1.366 32 I HN 0.336 nan 8.210 nan 0.000 0.467 33 S N 4.900 120.388 115.700 -0.354 0.000 2.568 33 S HA 0.581 5.049 4.470 -0.003 0.000 0.293 33 S C -0.389 174.061 174.600 -0.249 0.000 1.089 33 S CA -0.469 57.591 58.200 -0.232 0.000 0.945 33 S CB 1.341 64.422 63.200 -0.197 0.000 1.077 33 S HN 0.623 nan 8.310 nan 0.000 0.485 34 Q N 1.855 121.591 119.800 -0.106 0.000 2.084 34 Q HA 0.216 4.554 4.340 -0.003 0.000 0.230 34 Q C 0.837 176.826 176.000 -0.019 0.000 0.806 34 Q CA -0.303 55.477 55.803 -0.037 0.000 1.083 34 Q CB 0.667 29.436 28.738 0.052 0.000 1.208 34 Q HN 0.751 nan 8.270 nan 0.000 0.462 35 K N 2.264 122.638 120.400 -0.043 0.000 1.984 35 K HA -0.132 4.187 4.320 -0.003 0.000 0.209 35 K C 0.923 177.512 176.600 -0.020 0.000 1.046 35 K CA 1.621 57.891 56.287 -0.028 0.000 0.934 35 K CB 0.354 32.831 32.500 -0.037 0.000 0.717 35 K HN 0.222 nan 8.250 nan 0.000 0.438 36 E N -0.644 119.537 120.200 -0.031 0.000 3.105 36 E HA 0.309 4.657 4.350 -0.003 0.000 0.219 36 E C 0.192 176.781 176.600 -0.018 0.000 1.064 36 E CA -0.226 56.161 56.400 -0.022 0.000 1.342 36 E CB 1.096 30.778 29.700 -0.029 0.000 1.295 36 E HN 0.464 nan 8.360 nan 0.000 0.438 37 G N 1.336 110.134 108.800 -0.003 0.000 2.348 37 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.199 37 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.199 37 G C -1.422 173.504 174.900 0.044 0.000 1.235 37 G CA -0.473 44.637 45.100 0.017 0.000 1.264 37 G HN 0.299 nan 8.290 nan 0.000 0.543 38 F N 1.305 121.155 119.950 -0.166 0.000 2.578 38 F HA 0.811 5.336 4.527 -0.002 0.000 0.311 38 F C -0.370 175.289 175.800 -0.235 0.000 1.094 38 F CA 0.137 58.002 58.000 -0.224 0.000 0.923 38 F CB 2.120 40.937 39.000 -0.305 0.000 1.230 38 F HN 1.562 nan 8.300 nan 0.000 0.450 39 A N 5.428 127.569 122.820 -1.132 0.000 2.480 39 A HA 0.573 4.891 4.320 -0.003 0.000 0.289 39 A C -2.328 174.769 177.584 -0.811 0.000 1.044 39 A CA -0.431 51.160 52.037 -0.743 0.000 0.761 39 A CB 0.529 19.294 19.000 -0.392 0.000 1.289 39 A HN 0.846 nan 8.150 nan 0.000 0.401 40 F N 2.519 122.090 119.950 -0.632 0.000 2.420 40 F HA 0.764 5.290 4.527 -0.002 0.000 0.342 40 F C -0.233 175.501 175.800 -0.109 0.000 1.113 40 F CA -0.045 57.769 58.000 -0.311 0.000 1.059 40 F CB 1.818 40.813 39.000 -0.009 0.000 1.128 40 F HN 0.399 nan 8.300 nan 0.000 0.475 41 T N 6.855 120.917 114.554 -0.820 0.000 2.881 41 T HA 0.304 4.652 4.350 -0.003 0.000 0.291 41 T C -1.988 172.352 174.700 -0.599 0.000 0.990 41 T CA -0.377 61.358 62.100 -0.608 0.000 0.976 41 T CB 0.633 69.319 68.868 -0.304 0.000 0.970 41 T HN 0.574 nan 8.240 nan 0.000 0.438 42 Y N 4.257 124.205 120.300 -0.588 0.000 2.373 42 Y HA 0.553 5.102 4.550 -0.002 0.000 0.336 42 Y C -1.090 174.767 175.900 -0.071 0.000 0.979 42 Y CA -1.441 56.506 58.100 -0.255 0.000 1.080 42 Y CB 0.833 39.256 38.460 -0.061 0.000 1.190 42 Y HN 0.446 nan 8.280 nan 0.000 0.446 43 I N 7.410 127.660 120.570 -0.532 0.000 2.379 43 I HA 0.196 4.364 4.170 -0.003 0.000 0.290 43 I C 0.065 175.863 176.117 -0.531 0.000 1.063 43 I CA 0.004 61.070 61.300 -0.391 0.000 1.351 43 I CB 0.471 38.309 38.000 -0.269 0.000 1.410 43 I HN 0.740 nan 8.210 nan 0.000 0.505 44 M N 4.298 123.811 119.600 -0.146 0.000 2.288 44 M HA 0.196 4.674 4.480 -0.003 0.000 0.334 44 M C 0.270 176.581 176.300 0.017 0.000 1.150 44 M CA -0.452 54.880 55.300 0.054 0.000 1.118 44 M CB 0.936 33.643 32.600 0.179 0.000 1.501 44 M HN 0.459 nan 8.290 nan 0.000 0.462 45 D N 0.706 121.150 120.400 0.073 0.000 2.368 45 D HA -0.047 4.591 4.640 -0.003 0.000 0.240 45 D C 0.989 177.313 176.300 0.040 0.000 1.169 45 D CA 0.104 54.133 54.000 0.049 0.000 0.906 45 D CB 0.899 41.743 40.800 0.073 0.000 1.187 45 D HN 0.728 nan 8.370 nan 0.000 0.435 46 E N 0.820 121.034 120.200 0.022 0.000 2.085 46 E HA -0.245 4.104 4.350 -0.003 0.000 0.194 46 E C 0.544 177.153 176.600 0.015 0.000 0.994 46 E CA 1.555 57.964 56.400 0.014 0.000 0.801 46 E CB 0.111 29.814 29.700 0.006 0.000 0.743 46 E HN 0.510 nan 8.360 nan 0.000 0.453 47 D N 0.744 121.157 120.400 0.021 0.000 2.339 47 D HA -0.006 4.632 4.640 -0.003 0.000 0.217 47 D C -0.398 175.911 176.300 0.015 0.000 1.050 47 D CA 0.142 54.151 54.000 0.015 0.000 0.856 47 D CB -0.096 40.715 40.800 0.018 0.000 0.922 47 D HN 0.179 nan 8.370 nan 0.000 0.518 48 D N 0.838 121.257 120.400 0.032 0.000 2.472 48 D HA 0.085 4.723 4.640 -0.003 0.000 0.237 48 D C 0.648 176.931 176.300 -0.029 0.000 1.141 48 D CA 0.522 54.538 54.000 0.028 0.000 0.875 48 D CB 1.280 42.129 40.800 0.082 0.000 1.192 48 D HN 0.085 nan 8.370 nan 0.000 0.450 49 I N 0.954 121.470 120.570 -0.090 0.000 2.750 49 I HA 0.365 4.533 4.170 -0.003 0.000 0.308 49 I C -0.424 175.514 176.117 -0.299 0.000 1.016 49 I CA -1.067 60.097 61.300 -0.227 0.000 1.098 49 I CB 1.974 39.766 38.000 -0.347 0.000 1.279 49 I HN -0.054 nan 8.210 nan 0.000 0.454 50 V N 4.651 124.344 119.914 -0.368 0.000 2.482 50 V HA 0.357 4.476 4.120 -0.003 0.000 0.295 50 V C -1.029 174.838 176.094 -0.378 0.000 1.026 50 V CA -0.699 61.419 62.300 -0.304 0.000 0.856 50 V CB 1.167 32.906 31.823 -0.139 0.000 1.001 50 V HN 0.415 nan 8.190 nan 0.000 0.424 51 Y N 2.451 122.668 120.300 -0.139 0.000 2.403 51 Y HA 0.908 5.457 4.550 -0.002 0.000 0.323 51 Y C 1.027 176.765 175.900 -0.269 0.000 1.226 51 Y CA 0.692 58.701 58.100 -0.153 0.000 1.235 51 Y CB 1.850 40.281 38.460 -0.049 0.000 1.248 51 Y HN 0.967 nan 8.280 nan 0.000 0.489 52 G N -0.450 108.298 108.800 -0.087 0.000 2.297 52 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.209 52 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.209 52 G C -0.384 174.377 174.900 -0.232 0.000 1.267 52 G CA -0.468 44.502 45.100 -0.215 0.000 1.127 52 G HN 0.915 nan 8.290 nan 0.000 0.498 53 L N 0.005 121.090 121.223 -0.232 0.000 4.696 53 L HA -0.203 4.135 4.340 -0.003 0.000 0.425 53 L C 2.308 179.131 176.870 -0.079 0.000 1.115 53 L CA 1.366 56.056 54.840 -0.251 0.000 0.996 53 L CB -1.732 40.019 42.059 -0.515 0.000 2.077 53 L HN 2.892 nan 8.230 nan 0.000 0.792 54 G N 0.786 109.607 108.800 0.036 0.000 2.684 54 G HA2 -0.425 3.534 3.960 -0.003 0.000 0.342 54 G HA3 -0.425 3.534 3.960 -0.003 0.000 0.342 54 G C 0.214 175.156 174.900 0.070 0.000 1.316 54 G CA 0.822 46.019 45.100 0.162 0.000 0.994 54 G HN 0.643 nan 8.290 nan 0.000 0.541 55 E N 1.486 121.761 120.200 0.125 0.000 1.833 55 E HA 0.403 4.751 4.350 -0.003 0.000 0.258 55 E C 0.520 177.028 176.600 -0.153 0.000 1.257 55 E CA 0.448 56.810 56.400 -0.063 0.000 1.003 55 E CB -0.593 29.052 29.700 -0.092 0.000 1.068 55 E HN 0.749 nan 8.360 nan 0.000 0.422 56 S N 3.057 118.681 115.700 -0.128 0.000 2.697 56 S HA 0.387 4.856 4.470 -0.003 0.000 0.289 56 S C -0.309 174.272 174.600 -0.031 0.000 1.149 56 S CA -1.162 56.977 58.200 -0.103 0.000 0.850 56 S CB 1.326 64.421 63.200 -0.175 0.000 1.151 56 S HN 0.367 nan 8.310 nan 0.000 0.491 57 N N 0.826 119.597 118.700 0.118 0.000 2.354 57 N HA 0.463 5.201 4.740 -0.003 0.000 0.246 57 N C 0.529 176.165 175.510 0.209 0.000 1.285 57 N CA 0.152 53.291 53.050 0.148 0.000 0.925 57 N CB -0.219 38.380 38.487 0.186 0.000 1.174 57 N HN 0.785 nan 8.380 nan 0.000 0.478 58 R N -1.528 119.049 120.500 0.128 0.000 4.061 58 R HA -0.152 4.187 4.340 -0.003 0.000 0.344 58 R C 0.334 176.663 176.300 0.047 0.000 0.241 58 R CA 1.058 57.221 56.100 0.105 0.000 1.129 58 R CB -1.812 28.603 30.300 0.193 0.000 1.090 58 R HN 0.685 nan 8.270 nan 0.000 0.518 59 G N -0.641 108.182 108.800 0.039 0.000 2.642 59 G HA2 0.580 4.538 3.960 -0.003 0.000 0.291 59 G HA3 0.580 4.538 3.960 -0.003 0.000 0.291 59 G C 1.261 176.137 174.900 -0.040 0.000 1.345 59 G CA -0.228 44.865 45.100 -0.012 0.000 1.043 59 G HN 0.423 nan 8.290 nan 0.000 0.528 60 I N -0.126 120.418 120.570 -0.043 0.000 2.076 60 I HA -0.135 4.033 4.170 -0.003 0.000 0.237 60 I C 1.126 177.204 176.117 -0.066 0.000 1.059 60 I CA 0.810 62.091 61.300 -0.032 0.000 1.317 60 I CB -0.343 37.659 38.000 0.003 0.000 1.037 60 I HN 0.286 nan 8.210 nan 0.000 0.398 61 N N 2.489 121.128 118.700 -0.102 0.000 2.438 61 N HA -0.065 4.673 4.740 -0.003 0.000 0.267 61 N C 0.560 176.016 175.510 -0.090 0.000 1.222 61 N CA 0.424 53.370 53.050 -0.174 0.000 0.930 61 N CB 0.671 39.070 38.487 -0.147 0.000 1.083 61 N HN 0.083 nan 8.380 nan 0.000 0.476 62 K N 2.816 123.148 120.400 -0.114 0.000 2.400 62 K HA 0.083 4.402 4.320 -0.003 0.000 0.194 62 K C 0.369 177.070 176.600 0.169 0.000 1.033 62 K CA 0.148 56.407 56.287 -0.045 0.000 1.021 62 K CB 0.117 32.447 32.500 -0.285 0.000 0.808 62 K HN 0.505 nan 8.250 nan 0.000 0.505 63 R N 0.341 120.892 120.500 0.086 0.000 2.697 63 R HA 0.057 4.395 4.340 -0.003 0.000 0.265 63 R C 0.913 177.317 176.300 0.174 0.000 1.009 63 R CA 1.172 57.349 56.100 0.129 0.000 1.099 63 R CB -0.083 30.251 30.300 0.056 0.000 0.965 63 R HN 0.422 nan 8.270 nan 0.000 0.428 64 G N 0.246 109.159 108.800 0.188 0.000 2.134 64 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.209 64 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.209 64 G C -0.774 174.310 174.900 0.307 0.000 0.993 64 G CA 0.101 45.307 45.100 0.177 0.000 0.669 64 G HN 0.579 nan 8.290 nan 0.000 0.519 65 Y N -1.313 119.054 120.300 0.113 0.000 2.958 65 Y HA 0.678 5.226 4.550 -0.003 0.000 0.315 65 Y C -0.621 175.183 175.900 -0.161 0.000 1.541 65 Y CA -1.122 56.976 58.100 -0.004 0.000 1.087 65 Y CB 0.958 39.283 38.460 -0.224 0.000 1.593 65 Y HN 0.640 nan 8.280 nan 0.000 0.446 66 C N 2.282 120.926 119.300 -1.093 0.000 2.408 66 C HA 0.818 5.276 4.460 -0.003 0.000 0.321 66 C C -1.856 172.538 174.990 -0.992 0.000 1.245 66 C CA -0.509 57.967 59.018 -0.903 0.000 1.523 66 C CB -0.926 26.118 27.740 -1.160 0.000 2.178 66 C HN 0.527 nan 8.230 nan 0.000 0.488 67 Y N 5.258 125.490 120.300 -0.113 0.000 2.391 67 Y HA 0.700 5.248 4.550 -0.003 0.000 0.341 67 Y C 0.173 176.107 175.900 0.056 0.000 0.965 67 Y CA -0.864 57.212 58.100 -0.041 0.000 1.067 67 Y CB 1.147 39.573 38.460 -0.057 0.000 1.199 67 Y HN 0.449 nan 8.280 nan 0.000 0.450 68 I N 2.272 122.925 120.570 0.137 0.000 2.418 68 I HA 0.271 4.440 4.170 -0.003 0.000 0.287 68 I C -0.481 175.719 176.117 0.137 0.000 1.008 68 I CA -0.680 60.700 61.300 0.133 0.000 1.104 68 I CB 1.787 39.797 38.000 0.016 0.000 1.264 68 I HN 0.548 nan 8.210 nan 0.000 0.438 69 S N 5.299 121.131 115.700 0.220 0.000 2.429 69 S HA 0.198 4.666 4.470 -0.003 0.000 0.292 69 S C -0.042 174.642 174.600 0.140 0.000 1.183 69 S CA 0.008 58.320 58.200 0.187 0.000 1.088 69 S CB -0.411 62.974 63.200 0.309 0.000 1.018 69 S HN 0.607 nan 8.310 nan 0.000 0.511 70 N N 2.564 121.320 118.700 0.093 0.000 3.321 70 N HA 0.059 4.797 4.740 -0.003 0.000 0.217 70 N C -1.256 174.307 175.510 0.089 0.000 1.405 70 N CA -0.431 52.682 53.050 0.105 0.000 0.799 70 N CB -0.124 38.386 38.487 0.039 0.000 1.619 70 N HN 0.456 nan 8.380 nan 0.000 0.648 71 C N 2.084 121.439 119.300 0.092 0.000 2.601 71 C HA 0.379 4.837 4.460 -0.003 0.000 0.405 71 C C 0.510 175.558 174.990 0.097 0.000 1.441 71 C CA 0.192 59.223 59.018 0.023 0.000 1.555 71 C CB -1.634 26.045 27.740 -0.101 0.000 2.450 71 C HN 0.551 nan 8.230 nan 0.000 0.614 72 T N 2.041 116.595 114.554 0.001 0.000 2.916 72 T HA 0.211 4.559 4.350 -0.003 0.000 0.298 72 T C -0.632 174.029 174.700 -0.064 0.000 1.031 72 T CA -0.394 61.707 62.100 0.002 0.000 0.993 72 T CB 1.459 70.310 68.868 -0.028 0.000 1.045 72 T HN 0.673 nan 8.240 nan 0.000 0.454 73 D N 2.620 123.069 120.400 0.082 0.000 2.435 73 D HA 0.180 4.819 4.640 -0.003 0.000 0.230 73 D C -0.764 175.590 176.300 0.091 0.000 1.215 73 D CA -0.107 53.994 54.000 0.167 0.000 0.947 73 D CB 0.211 41.149 40.800 0.231 0.000 1.048 73 D HN 0.316 nan 8.370 nan 0.000 0.512 74 D N 4.051 124.423 120.400 -0.047 0.000 2.440 74 D HA 0.263 4.902 4.640 -0.003 0.000 0.252 74 D C -2.164 174.192 176.300 0.095 0.000 1.180 74 D CA -2.172 51.836 54.000 0.013 0.000 0.894 74 D CB 1.997 42.772 40.800 -0.041 0.000 1.111 74 D HN 0.135 nan 8.370 nan 0.000 0.544 75 P HA 0.203 nan 4.420 nan 0.000 0.245 75 P C 0.031 177.275 177.300 -0.094 0.000 1.212 75 P CA 0.370 63.499 63.100 0.048 0.000 0.774 75 P CB 0.082 31.866 31.700 0.141 0.000 0.999 76 I N -0.036 120.533 120.570 -0.003 0.000 2.464 76 I HA 0.194 4.362 4.170 -0.003 0.000 0.277 76 I C -0.075 176.167 176.117 0.209 0.000 1.040 76 I CA -0.566 60.770 61.300 0.061 0.000 1.153 76 I CB 0.596 38.681 38.000 0.141 0.000 1.274 76 I HN -0.086 nan 8.210 nan 0.000 0.469 77 H N 4.574 123.756 119.070 0.188 0.000 2.820 77 H HA 0.215 4.769 4.556 -0.003 0.000 0.248 77 H C 0.267 175.830 175.328 0.392 0.000 1.714 77 H CA -0.642 55.529 56.048 0.205 0.000 1.334 77 H CB 0.256 30.055 29.762 0.061 0.000 1.693 77 H HN 0.506 nan 8.280 nan 0.000 0.548 78 T N -1.559 113.245 114.554 0.417 0.000 2.944 78 T HA 0.098 4.446 4.350 -0.003 0.000 0.284 78 T C 1.273 176.101 174.700 0.213 0.000 1.010 78 T CA -1.096 61.218 62.100 0.357 0.000 1.025 78 T CB 1.780 70.809 68.868 0.269 0.000 1.079 78 T HN 0.514 nan 8.240 nan 0.000 0.516 79 E N 0.802 121.084 120.200 0.136 0.000 2.331 79 E HA -0.169 4.180 4.350 -0.003 0.000 0.199 79 E C 1.363 177.922 176.600 -0.069 0.000 1.008 79 E CA 1.202 57.610 56.400 0.013 0.000 0.843 79 E CB -0.105 29.565 29.700 -0.050 0.000 0.761 79 E HN 0.793 nan 8.360 nan 0.000 0.507 80 D N 0.893 121.311 120.400 0.030 0.000 2.305 80 D HA -0.066 4.572 4.640 -0.003 0.000 0.206 80 D C 0.445 176.867 176.300 0.205 0.000 0.974 80 D CA 0.210 54.266 54.000 0.094 0.000 0.871 80 D CB 0.063 40.921 40.800 0.096 0.000 0.947 80 D HN -0.152 nan 8.370 nan 0.000 0.516 81 K N 1.464 121.956 120.400 0.153 0.000 2.484 81 K HA 0.094 4.413 4.320 -0.003 0.000 0.280 81 K C 1.089 177.765 176.600 0.126 0.000 1.013 81 K CA 0.103 56.461 56.287 0.119 0.000 1.029 81 K CB 1.111 33.666 32.500 0.093 0.000 0.902 81 K HN 0.200 nan 8.250 nan 0.000 0.481 82 R N 0.403 120.923 120.500 0.033 0.000 2.282 82 R HA 0.104 4.443 4.340 -0.003 0.000 0.195 82 R C -0.082 176.211 176.300 -0.011 0.000 0.909 82 R CA 0.210 56.281 56.100 -0.048 0.000 1.039 82 R CB 0.595 30.788 30.300 -0.178 0.000 1.015 82 R HN 0.359 nan 8.270 nan 0.000 0.513 83 S N 0.284 115.971 115.700 -0.023 0.000 2.619 83 S HA 0.449 4.918 4.470 -0.003 0.000 0.280 83 S C -0.443 174.081 174.600 -0.126 0.000 1.150 83 S CA -0.723 57.448 58.200 -0.048 0.000 0.978 83 S CB 2.107 65.285 63.200 -0.037 0.000 1.041 83 S HN 0.007 nan 8.310 nan 0.000 0.485 84 L N 0.785 121.891 121.223 -0.195 0.000 2.727 84 L HA 0.501 4.839 4.340 -0.003 0.000 0.210 84 L C 0.587 177.213 176.870 -0.406 0.000 1.934 84 L CA -0.719 53.875 54.840 -0.410 0.000 2.874 84 L CB -0.126 41.675 42.059 -0.430 0.000 2.806 84 L HN 0.653 nan 8.230 nan 0.000 0.676 85 Y N -0.058 120.149 120.300 -0.155 0.000 2.436 85 Y HA 0.240 4.789 4.550 -0.003 0.000 0.288 85 Y C 1.294 177.093 175.900 -0.169 0.000 1.112 85 Y CA 0.158 58.170 58.100 -0.146 0.000 1.220 85 Y CB -0.293 38.048 38.460 -0.198 0.000 1.073 85 Y HN 0.333 nan 8.280 nan 0.000 0.552 86 G N -0.316 108.405 108.800 -0.130 0.000 2.471 86 G HA2 0.625 4.583 3.960 -0.003 0.000 0.332 86 G HA3 0.625 4.583 3.960 -0.003 0.000 0.332 86 G C -1.268 173.388 174.900 -0.406 0.000 1.176 86 G CA -0.505 44.391 45.100 -0.339 0.000 0.949 86 G HN 0.189 nan 8.290 nan 0.000 0.488 87 A N 0.955 123.591 122.820 -0.307 0.000 2.409 87 A HA 0.651 4.970 4.320 -0.003 0.000 0.300 87 A C -0.792 176.818 177.584 0.043 0.000 1.273 87 A CA -0.626 51.380 52.037 -0.051 0.000 0.774 87 A CB 0.271 19.428 19.000 0.262 0.000 1.144 87 A HN 0.831 nan 8.150 nan 0.000 0.472 88 H N 1.936 121.032 119.070 0.044 0.000 2.423 88 H HA 0.186 4.741 4.556 -0.003 0.000 0.237 88 H C -0.132 175.288 175.328 0.152 0.000 1.391 88 H CA -0.585 55.492 56.048 0.049 0.000 1.453 88 H CB 0.544 30.319 29.762 0.022 0.000 1.484 88 H HN 0.784 nan 8.280 nan 0.000 0.505 89 N N 2.208 121.176 118.700 0.447 0.000 2.715 89 N HA -0.027 4.712 4.740 -0.003 0.000 0.254 89 N C -0.925 175.059 175.510 0.790 0.000 1.306 89 N CA -0.093 53.337 53.050 0.634 0.000 0.956 89 N CB 0.170 39.080 38.487 0.704 0.000 1.296 89 N HN 0.293 nan 8.380 nan 0.000 0.512 90 F N 2.382 122.499 119.950 0.278 0.000 2.467 90 F HA 0.563 5.089 4.527 -0.002 0.000 0.336 90 F C -0.558 175.224 175.800 -0.030 0.000 1.123 90 F CA -1.962 56.070 58.000 0.053 0.000 0.964 90 F CB 0.663 39.421 39.000 -0.404 0.000 1.136 90 F HN -0.055 nan 8.300 nan 0.000 0.447 91 I N 4.218 124.570 120.570 -0.362 0.000 2.994 91 I HA 0.675 4.843 4.170 -0.003 0.000 0.306 91 I C -1.708 174.084 176.117 -0.542 0.000 1.195 91 I CA -1.087 59.951 61.300 -0.437 0.000 1.001 91 I CB 2.811 40.771 38.000 -0.066 0.000 1.244 91 I HN 0.441 nan 8.210 nan 0.000 0.437 92 I N 3.538 123.855 120.570 -0.421 0.000 2.512 92 I HA 0.345 4.514 4.170 -0.003 0.000 0.287 92 I C -0.802 175.129 176.117 -0.310 0.000 1.069 92 I CA -1.044 60.036 61.300 -0.368 0.000 1.056 92 I CB 2.256 40.108 38.000 -0.246 0.000 1.229 92 I HN 0.300 nan 8.210 nan 0.000 0.429 93 V N 4.442 124.014 119.914 -0.571 0.000 2.408 93 V HA 0.173 4.291 4.120 -0.003 0.000 0.267 93 V C 0.471 176.407 176.094 -0.263 0.000 1.047 93 V CA -0.036 61.984 62.300 -0.466 0.000 0.937 93 V CB 1.215 32.581 31.823 -0.762 0.000 0.999 93 V HN 0.776 nan 8.190 nan 0.000 0.472 94 S N 4.129 119.771 115.700 -0.097 0.000 2.532 94 S HA 0.819 5.288 4.470 -0.003 0.000 0.318 94 S C 0.172 174.791 174.600 0.032 0.000 1.083 94 S CA 0.304 58.517 58.200 0.022 0.000 1.131 94 S CB 0.432 63.753 63.200 0.201 0.000 0.973 94 S HN 1.132 nan 8.310 nan 0.000 0.468 95 G N 3.573 112.408 108.800 0.058 0.000 2.510 95 G HA2 0.237 4.196 3.960 -0.003 0.000 0.277 95 G HA3 0.237 4.196 3.960 -0.003 0.000 0.277 95 G C -0.051 174.905 174.900 0.094 0.000 1.223 95 G CA -0.625 44.521 45.100 0.075 0.000 0.887 95 G HN 0.475 nan 8.290 nan 0.000 0.485 96 K N -0.488 119.972 120.400 0.100 0.000 2.074 96 K HA -0.035 4.284 4.320 -0.003 0.000 0.209 96 K C 0.482 177.164 176.600 0.136 0.000 1.048 96 K CA 1.684 58.033 56.287 0.104 0.000 0.926 96 K CB -0.262 32.295 32.500 0.095 0.000 0.713 96 K HN 0.310 nan 8.250 nan 0.000 0.444 97 T N 1.964 116.630 114.554 0.186 0.000 2.853 97 T HA 0.184 4.532 4.350 -0.003 0.000 0.317 97 T C -0.493 174.354 174.700 0.245 0.000 1.059 97 T CA -0.518 61.730 62.100 0.247 0.000 0.954 97 T CB 1.406 70.482 68.868 0.346 0.000 0.994 97 T HN -0.045 nan 8.240 nan 0.000 0.479 98 T N 5.019 119.683 114.554 0.183 0.000 2.845 98 T HA 0.729 5.077 4.350 -0.003 0.000 0.288 98 T C -0.354 174.450 174.700 0.173 0.000 0.980 98 T CA -0.523 61.636 62.100 0.097 0.000 1.071 98 T CB 0.146 69.048 68.868 0.055 0.000 0.941 98 T HN 0.607 nan 8.240 nan 0.000 0.487 99 F N -0.891 118.945 119.950 -0.189 0.000 2.773 99 F HA 0.764 5.290 4.527 -0.003 0.000 0.314 99 F C -0.459 175.253 175.800 -0.147 0.000 1.160 99 F CA -1.448 56.430 58.000 -0.204 0.000 0.920 99 F CB 0.891 39.582 39.000 -0.514 0.000 1.323 99 F HN 0.739 nan 8.300 nan 0.000 0.457 100 G N 1.247 110.053 108.800 0.010 0.000 2.481 100 G HA2 0.728 4.687 3.960 -0.003 0.000 0.315 100 G HA3 0.728 4.687 3.960 -0.003 0.000 0.315 100 G C -2.176 172.825 174.900 0.167 0.000 1.231 100 G CA -1.129 43.979 45.100 0.014 0.000 0.968 100 G HN 0.802 nan 8.290 nan 0.000 0.482 101 L N 0.880 122.203 121.223 0.167 0.000 2.408 101 L HA 0.559 4.897 4.340 -0.003 0.000 0.268 101 L C -1.598 175.451 176.870 0.298 0.000 0.986 101 L CA -0.858 54.053 54.840 0.118 0.000 0.820 101 L CB 2.655 44.672 42.059 -0.070 0.000 1.303 101 L HN 0.518 nan 8.230 nan 0.000 0.411 102 F N 3.407 123.358 119.950 0.003 0.000 2.553 102 F HA 0.511 5.036 4.527 -0.003 0.000 0.335 102 F C -1.224 174.641 175.800 0.108 0.000 1.148 102 F CA -1.180 56.896 58.000 0.127 0.000 0.963 102 F CB 1.019 40.092 39.000 0.121 0.000 1.217 102 F HN 0.119 nan 8.300 nan 0.000 0.441 103 F N 4.751 124.656 119.950 -0.074 0.000 2.405 103 F HA 0.204 4.729 4.527 -0.003 0.000 0.358 103 F C 0.664 176.185 175.800 -0.465 0.000 1.151 103 F CA -0.482 57.412 58.000 -0.177 0.000 1.161 103 F CB 0.256 39.257 39.000 0.002 0.000 1.245 103 F HN 0.353 nan 8.300 nan 0.000 0.545 104 D N 4.076 124.250 120.400 -0.376 0.000 2.470 104 D HA 0.036 4.675 4.640 -0.003 0.000 0.226 104 D C -1.382 175.057 176.300 0.232 0.000 1.196 104 D CA 0.256 54.166 54.000 -0.151 0.000 0.979 104 D CB -0.291 40.568 40.800 0.098 0.000 1.059 104 D HN 0.420 nan 8.370 nan 0.000 0.515 105 Y N 3.783 124.191 120.300 0.180 0.000 2.362 105 Y HA 0.344 4.893 4.550 -0.003 0.000 0.326 105 Y C -2.267 173.731 175.900 0.163 0.000 1.083 105 Y CA -1.992 56.184 58.100 0.126 0.000 1.073 105 Y CB 2.329 40.814 38.460 0.042 0.000 1.211 105 Y HN 0.089 nan 8.280 nan 0.000 0.433 106 P HA 0.131 nan 4.420 nan 0.000 0.257 106 P C 0.018 177.030 177.300 -0.481 0.000 1.281 106 P CA 0.610 63.447 63.100 -0.439 0.000 0.826 106 P CB 0.742 32.121 31.700 -0.536 0.000 1.237 107 S N -0.246 114.981 115.700 -0.789 0.000 2.786 107 S HA 0.363 4.831 4.470 -0.003 0.000 0.307 107 S C -0.163 174.431 174.600 -0.010 0.000 1.121 107 S CA -0.863 57.052 58.200 -0.474 0.000 0.975 107 S CB 0.671 63.507 63.200 -0.606 0.000 1.220 107 S HN -0.159 nan 8.310 nan 0.000 0.550 108 K N 1.564 122.001 120.400 0.063 0.000 2.402 108 K HA 0.086 4.404 4.320 -0.003 0.000 0.279 108 K C -1.258 175.464 176.600 0.203 0.000 1.082 108 K CA 0.083 56.437 56.287 0.111 0.000 1.080 108 K CB -0.282 32.239 32.500 0.035 0.000 0.899 108 K HN 0.357 nan 8.250 nan 0.000 0.469 109 L N 4.560 125.893 121.223 0.184 0.000 2.333 109 L HA 0.332 4.671 4.340 -0.003 0.000 0.280 109 L C -0.918 175.948 176.870 -0.007 0.000 1.004 109 L CA -0.003 54.878 54.840 0.068 0.000 0.820 109 L CB 2.097 44.227 42.059 0.120 0.000 1.247 109 L HN 0.513 nan 8.230 nan 0.000 0.416 110 T N 5.623 120.081 114.554 -0.161 0.000 2.749 110 T HA 0.463 4.811 4.350 -0.003 0.000 0.287 110 T C -0.525 174.029 174.700 -0.244 0.000 0.970 110 T CA 0.183 62.215 62.100 -0.113 0.000 0.980 110 T CB 0.029 68.824 68.868 -0.122 0.000 0.924 110 T HN 0.237 nan 8.240 nan 0.000 0.456 111 F N 2.662 122.590 119.950 -0.036 0.000 2.334 111 F HA 0.238 4.764 4.527 -0.003 0.000 0.367 111 F C 0.935 176.740 175.800 0.008 0.000 1.115 111 F CA -0.888 57.122 58.000 0.016 0.000 1.116 111 F CB 0.769 39.838 39.000 0.115 0.000 1.230 111 F HN 0.448 nan 8.300 nan 0.000 0.484 112 D N 6.145 126.600 120.400 0.093 0.000 2.500 112 D HA 0.198 4.837 4.640 -0.003 0.000 0.219 112 D C -0.164 176.226 176.300 0.150 0.000 1.137 112 D CA -0.069 53.966 54.000 0.058 0.000 0.946 112 D CB 0.392 41.195 40.800 0.006 0.000 1.022 112 D HN 0.432 nan 8.370 nan 0.000 0.518 113 I N 2.195 122.896 120.570 0.219 0.000 2.268 113 I HA 0.212 4.381 4.170 -0.003 0.000 0.290 113 I C 1.397 177.635 176.117 0.201 0.000 1.125 113 I CA -0.555 60.888 61.300 0.239 0.000 1.236 113 I CB 0.609 38.795 38.000 0.309 0.000 1.469 113 I HN 0.482 nan 8.210 nan 0.000 0.512 114 G N 4.005 112.897 108.800 0.152 0.000 2.198 114 G HA2 -0.367 3.592 3.960 -0.003 0.000 0.260 114 G HA3 -0.367 3.592 3.960 -0.003 0.000 0.260 114 G C 0.392 175.361 174.900 0.116 0.000 1.025 114 G CA 0.723 45.888 45.100 0.110 0.000 0.769 114 G HN 0.714 nan 8.290 nan 0.000 0.507 115 Y N 0.353 120.664 120.300 0.018 0.000 2.201 115 Y HA 0.064 4.613 4.550 -0.002 0.000 0.292 115 Y C 2.764 178.657 175.900 -0.011 0.000 1.119 115 Y CA 2.519 60.617 58.100 -0.004 0.000 1.127 115 Y CB 0.063 38.469 38.460 -0.091 0.000 1.019 115 Y HN 0.210 nan 8.280 nan 0.000 0.514 116 T N 0.832 115.427 114.554 0.068 0.000 2.706 116 T HA 0.088 4.436 4.350 -0.003 0.000 0.255 116 T C 0.573 175.228 174.700 -0.075 0.000 1.048 116 T CA 0.688 62.768 62.100 -0.033 0.000 1.153 116 T CB -0.166 68.751 68.868 0.080 0.000 0.865 116 T HN 0.020 nan 8.240 nan 0.000 0.414 117 R N 0.483 120.967 120.500 -0.027 0.000 2.460 117 R HA 0.450 4.789 4.340 -0.003 0.000 0.303 117 R C 1.018 177.307 176.300 -0.017 0.000 0.968 117 R CA -0.315 55.764 56.100 -0.034 0.000 0.889 117 R CB 1.142 31.424 30.300 -0.030 0.000 1.123 117 R HN 0.209 nan 8.270 nan 0.000 0.455 118 M N 1.479 121.064 119.600 -0.024 0.000 2.213 118 M HA -0.167 4.312 4.480 -0.003 0.000 0.263 118 M C 0.838 177.144 176.300 0.010 0.000 1.062 118 M CA 1.856 57.151 55.300 -0.007 0.000 1.105 118 M CB 0.092 32.682 32.600 -0.016 0.000 1.385 118 M HN 0.579 nan 8.290 nan 0.000 0.417 119 D N -1.926 118.473 120.400 -0.002 0.000 2.339 119 D HA 0.008 4.646 4.640 -0.003 0.000 0.217 119 D C -0.147 176.155 176.300 0.002 0.000 1.050 119 D CA 0.309 54.308 54.000 -0.001 0.000 0.856 119 D CB -0.293 40.494 40.800 -0.023 0.000 0.922 119 D HN 0.015 nan 8.370 nan 0.000 0.518 120 T N 1.139 115.702 114.554 0.013 0.000 2.770 120 T HA 0.407 4.755 4.350 -0.003 0.000 0.283 120 T C -0.826 173.909 174.700 0.058 0.000 0.988 120 T CA -0.696 61.409 62.100 0.009 0.000 0.957 120 T CB 1.360 70.217 68.868 -0.019 0.000 0.930 120 T HN 0.060 nan 8.240 nan 0.000 0.443 121 L N 4.532 125.811 121.223 0.093 0.000 2.272 121 L HA 0.669 5.007 4.340 -0.003 0.000 0.289 121 L C -0.289 176.596 176.870 0.024 0.000 1.032 121 L CA -0.138 54.785 54.840 0.138 0.000 0.810 121 L CB 0.626 42.852 42.059 0.279 0.000 1.205 121 L HN 0.518 nan 8.230 nan 0.000 0.422 122 K N 4.645 125.055 120.400 0.017 0.000 2.578 122 K HA 0.608 4.926 4.320 -0.003 0.000 0.250 122 K C -2.038 174.506 176.600 -0.093 0.000 0.955 122 K CA -0.646 55.591 56.287 -0.083 0.000 0.825 122 K CB 1.679 34.118 32.500 -0.102 0.000 1.151 122 K HN 0.465 nan 8.250 nan 0.000 0.432 123 V N 3.731 123.572 119.914 -0.121 0.000 2.357 123 V HA 0.439 4.557 4.120 -0.003 0.000 0.284 123 V C -0.501 175.399 176.094 -0.324 0.000 1.018 123 V CA -0.561 61.521 62.300 -0.363 0.000 0.841 123 V CB 0.991 32.440 31.823 -0.624 0.000 0.991 123 V HN 0.889 nan 8.190 nan 0.000 0.437 124 S N 4.098 119.606 115.700 -0.320 0.000 2.595 124 S HA 0.921 5.389 4.470 -0.003 0.000 0.281 124 S C -0.524 173.956 174.600 -0.200 0.000 1.117 124 S CA -0.576 57.498 58.200 -0.211 0.000 0.873 124 S CB 2.155 65.246 63.200 -0.181 0.000 1.108 124 S HN 1.317 nan 8.310 nan 0.000 0.477 125 C N 0.578 119.796 119.300 -0.138 0.000 3.321 125 C HA 0.760 5.218 4.460 -0.003 0.000 0.329 125 C C 0.946 175.886 174.990 -0.083 0.000 1.394 125 C CA -0.715 58.209 59.018 -0.157 0.000 1.291 125 C CB 0.491 27.967 27.740 -0.439 0.000 1.606 125 C HN 0.923 nan 8.230 nan 0.000 0.463 126 E N 1.488 121.678 120.200 -0.015 0.000 2.072 126 E HA 0.023 4.371 4.350 -0.003 0.000 0.190 126 E C -0.049 176.569 176.600 0.030 0.000 0.982 126 E CA 1.254 57.664 56.400 0.017 0.000 0.803 126 E CB -0.217 29.509 29.700 0.042 0.000 0.755 126 E HN 0.781 nan 8.360 nan 0.000 0.453 127 N N -0.145 118.588 118.700 0.056 0.000 2.362 127 N HA 0.497 5.235 4.740 -0.003 0.000 0.298 127 N C -1.054 174.448 175.510 -0.013 0.000 1.048 127 N CA -0.243 52.851 53.050 0.073 0.000 0.858 127 N CB 1.869 40.453 38.487 0.163 0.000 1.218 127 N HN 0.096 nan 8.380 nan 0.000 0.488 128 A N 1.182 124.016 122.820 0.024 0.000 3.033 128 A HA 0.116 4.434 4.320 -0.003 0.000 0.250 128 A C -0.552 177.040 177.584 0.014 0.000 1.633 128 A CA -0.037 51.988 52.037 -0.020 0.000 1.290 128 A CB -0.679 18.400 19.000 0.132 0.000 1.048 128 A HN 0.613 nan 8.150 nan 0.000 0.648 129 D N 1.079 121.506 120.400 0.046 0.000 2.551 129 D HA 0.486 5.124 4.640 -0.003 0.000 0.294 129 D C -0.429 175.980 176.300 0.182 0.000 1.201 129 D CA 0.164 54.244 54.000 0.135 0.000 0.941 129 D CB 0.443 41.353 40.800 0.184 0.000 0.995 129 D HN 0.552 nan 8.370 nan 0.000 0.502 130 L N -2.346 118.911 121.223 0.057 0.000 2.518 130 L HA 0.706 5.045 4.340 -0.003 0.000 0.257 130 L C -1.290 175.599 176.870 0.030 0.000 0.980 130 L CA -1.047 53.825 54.840 0.053 0.000 0.837 130 L CB 2.581 44.552 42.059 -0.148 0.000 1.410 130 L HN -0.304 nan 8.230 nan 0.000 0.410 131 D N 2.223 122.642 120.400 0.031 0.000 2.163 131 D HA 0.652 5.290 4.640 -0.003 0.000 0.248 131 D C -0.725 175.502 176.300 -0.121 0.000 1.035 131 D CA 0.139 54.100 54.000 -0.065 0.000 0.872 131 D CB 2.790 43.526 40.800 -0.107 0.000 1.183 131 D HN 0.499 nan 8.370 nan 0.000 0.445 132 I N 2.721 123.218 120.570 -0.123 0.000 2.439 132 I HA 0.177 4.345 4.170 -0.003 0.000 0.285 132 I C -0.886 175.214 176.117 -0.027 0.000 1.021 132 I CA -0.810 60.437 61.300 -0.089 0.000 1.091 132 I CB 1.085 39.090 38.000 0.008 0.000 1.242 132 I HN 0.166 nan 8.210 nan 0.000 0.439 133 Y N 5.487 125.875 120.300 0.146 0.000 2.350 133 Y HA 0.376 4.924 4.550 -0.003 0.000 0.340 133 Y C 0.183 176.207 175.900 0.208 0.000 1.006 133 Y CA -0.732 57.512 58.100 0.240 0.000 1.166 133 Y CB 1.302 39.954 38.460 0.320 0.000 1.168 133 Y HN 0.179 nan 8.280 nan 0.000 0.502 134 V N 6.311 126.446 119.914 0.368 0.000 2.333 134 V HA 0.287 4.405 4.120 -0.003 0.000 0.274 134 V C -0.196 176.063 176.094 0.275 0.000 1.028 134 V CA -0.686 61.779 62.300 0.274 0.000 0.851 134 V CB 0.484 32.406 31.823 0.165 0.000 1.000 134 V HN 0.547 nan 8.190 nan 0.000 0.456 135 I N 4.998 125.726 120.570 0.262 0.000 2.330 135 I HA 0.340 4.509 4.170 -0.003 0.000 0.286 135 I C 0.610 176.848 176.117 0.202 0.000 1.025 135 I CA -0.058 61.371 61.300 0.215 0.000 1.197 135 I CB 0.810 38.929 38.000 0.199 0.000 1.358 135 I HN 0.522 nan 8.210 nan 0.000 0.467 136 E N 4.233 124.539 120.200 0.178 0.000 2.345 136 E HA 0.765 5.113 4.350 -0.003 0.000 0.259 136 E C 0.246 176.913 176.600 0.111 0.000 1.117 136 E CA -0.328 56.174 56.400 0.169 0.000 0.913 136 E CB 1.691 31.480 29.700 0.148 0.000 1.057 136 E HN 0.770 nan 8.360 nan 0.000 0.432 137 G N 0.078 108.935 108.800 0.096 0.000 2.325 137 G HA2 0.016 3.975 3.960 -0.003 0.000 0.297 137 G HA3 0.016 3.975 3.960 -0.003 0.000 0.297 137 G C 0.300 175.225 174.900 0.041 0.000 1.448 137 G CA -0.173 44.956 45.100 0.049 0.000 0.838 137 G HN 0.445 nan 8.290 nan 0.000 0.579 138 E N -0.393 119.815 120.200 0.014 0.000 2.077 138 E HA -0.053 4.296 4.350 -0.003 0.000 0.193 138 E C 0.860 177.465 176.600 0.008 0.000 0.989 138 E CA 1.467 57.876 56.400 0.014 0.000 0.800 138 E CB -0.190 29.509 29.700 -0.000 0.000 0.746 138 E HN 0.571 nan 8.360 nan 0.000 0.452 139 N N -1.327 117.358 118.700 -0.026 0.000 2.972 139 N HA 0.384 5.123 4.740 -0.003 0.000 0.262 139 N C 0.169 175.602 175.510 -0.128 0.000 1.478 139 N CA -0.158 52.861 53.050 -0.053 0.000 0.841 139 N CB 0.824 39.279 38.487 -0.053 0.000 1.512 139 N HN -0.024 nan 8.380 nan 0.000 0.548 140 A N -0.351 122.341 122.820 -0.213 0.000 1.851 140 A HA -0.189 4.129 4.320 -0.003 0.000 0.216 140 A C 1.771 179.008 177.584 -0.579 0.000 1.195 140 A CA 1.731 53.543 52.037 -0.375 0.000 0.622 140 A CB -1.509 17.193 19.000 -0.496 0.000 0.831 140 A HN 0.689 nan 8.150 nan 0.000 0.444 141 Y N 1.220 120.828 120.300 -1.154 0.000 2.062 141 Y HA -0.307 4.241 4.550 -0.003 0.000 0.276 141 Y C 2.139 177.828 175.900 -0.352 0.000 1.189 141 Y CA 2.162 59.695 58.100 -0.944 0.000 1.130 141 Y CB -0.953 37.147 38.460 -0.600 0.000 0.959 141 Y HN 0.523 nan 8.280 nan 0.000 0.499 142 D N -0.354 119.892 120.400 -0.257 0.000 2.097 142 D HA -0.187 4.451 4.640 -0.003 0.000 0.195 142 D C 2.285 178.509 176.300 -0.127 0.000 0.989 142 D CA 1.849 55.706 54.000 -0.239 0.000 0.827 142 D CB -0.485 40.225 40.800 -0.149 0.000 0.966 142 D HN 0.462 nan 8.370 nan 0.000 0.456 143 I N -0.203 120.325 120.570 -0.070 0.000 2.264 143 I HA -0.251 3.917 4.170 -0.003 0.000 0.248 143 I C 2.350 178.543 176.117 0.127 0.000 1.111 143 I CA 0.569 61.890 61.300 0.036 0.000 1.382 143 I CB -0.086 37.945 38.000 0.050 0.000 1.060 143 I HN 0.004 nan 8.210 nan 0.000 0.418 144 V N 0.583 120.565 119.914 0.114 0.000 2.427 144 V HA -0.254 3.864 4.120 -0.003 0.000 0.248 144 V C 2.378 178.559 176.094 0.145 0.000 1.051 144 V CA 1.693 64.152 62.300 0.265 0.000 1.048 144 V CB -0.685 31.340 31.823 0.336 0.000 0.666 144 V HN 0.383 nan 8.190 nan 0.000 0.456 145 K N -0.265 120.128 120.400 -0.012 0.000 2.057 145 K HA -0.180 4.138 4.320 -0.003 0.000 0.207 145 K C 2.326 178.883 176.600 -0.072 0.000 1.049 145 K CA 1.363 57.596 56.287 -0.091 0.000 0.931 145 K CB -0.205 32.149 32.500 -0.243 0.000 0.714 145 K HN 0.551 nan 8.250 nan 0.000 0.440 146 Q N 0.059 119.833 119.800 -0.044 0.000 2.030 146 Q HA -0.215 4.123 4.340 -0.003 0.000 0.204 146 Q C 2.112 178.079 176.000 -0.054 0.000 0.986 146 Q CA 1.681 57.462 55.803 -0.036 0.000 0.843 146 Q CB -0.389 28.354 28.738 0.008 0.000 0.904 146 Q HN 0.269 nan 8.270 nan 0.000 0.420 147 F N 1.839 121.668 119.950 -0.202 0.000 2.126 147 F HA -0.185 4.340 4.527 -0.002 0.000 0.299 147 F C 2.305 177.886 175.800 -0.364 0.000 1.096 147 F CA 1.348 59.117 58.000 -0.385 0.000 1.255 147 F CB -0.040 38.541 39.000 -0.698 0.000 0.997 147 F HN -0.075 nan 8.300 nan 0.000 0.479 148 R N 0.738 121.089 120.500 -0.248 0.000 2.127 148 R HA -0.192 4.146 4.340 -0.003 0.000 0.238 148 R C 2.384 178.491 176.300 -0.321 0.000 1.134 148 R CA 1.779 57.691 56.100 -0.314 0.000 0.975 148 R CB -0.914 29.302 30.300 -0.140 0.000 0.865 148 R HN 0.494 nan 8.270 nan 0.000 0.447 149 R N 0.715 121.065 120.500 -0.250 0.000 2.119 149 R HA -0.036 4.302 4.340 -0.003 0.000 0.222 149 R C 1.988 178.144 176.300 -0.241 0.000 1.088 149 R CA 1.473 57.449 56.100 -0.206 0.000 0.984 149 R CB -0.545 29.669 30.300 -0.143 0.000 0.884 149 R HN 0.147 nan 8.270 nan 0.000 0.447 150 V N 0.186 119.906 119.914 -0.323 0.000 3.041 150 V HA 0.036 4.154 4.120 -0.003 0.000 0.260 150 V C 2.008 177.865 176.094 -0.396 0.000 1.105 150 V CA 1.021 63.128 62.300 -0.322 0.000 1.125 150 V CB -0.609 31.027 31.823 -0.313 0.000 0.730 150 V HN 0.506 nan 8.190 nan 0.000 0.479 151 I N -1.132 119.117 120.570 -0.536 0.000 3.728 151 I HA 0.676 4.845 4.170 -0.003 0.000 0.307 151 I C 0.940 176.974 176.117 -0.137 0.000 1.276 151 I CA 0.512 61.550 61.300 -0.438 0.000 1.285 151 I CB -0.378 37.159 38.000 -0.772 0.000 1.038 151 I HN 0.462 nan 8.210 nan 0.000 0.445 152 G N 2.508 111.215 108.800 -0.154 0.000 2.692 152 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.686 152 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.686 152 G C -0.239 174.610 174.900 -0.084 0.000 1.243 152 G CA -0.281 44.751 45.100 -0.114 0.000 0.782 152 G HN 0.773 nan 8.290 nan 0.000 0.625 153 R N 0.823 121.253 120.500 -0.118 0.000 2.500 153 R HA 0.238 4.577 4.340 -0.003 0.000 0.281 153 R C 0.806 177.040 176.300 -0.110 0.000 0.953 153 R CA 0.769 56.795 56.100 -0.123 0.000 1.108 153 R CB -0.007 30.212 30.300 -0.134 0.000 0.901 153 R HN 0.641 nan 8.270 nan 0.000 0.410 154 S N 3.768 119.424 115.700 -0.073 0.000 2.572 154 S HA -0.050 4.419 4.470 -0.003 0.000 0.279 154 S C -0.460 174.133 174.600 -0.012 0.000 1.341 154 S CA -0.465 57.734 58.200 -0.001 0.000 1.043 154 S CB 0.323 63.498 63.200 -0.042 0.000 0.887 154 S HN 0.541 nan 8.310 nan 0.000 0.516 155 Y N 2.715 122.981 120.300 -0.056 0.000 2.903 155 Y HA 0.100 4.648 4.550 -0.003 0.000 0.338 155 Y C -0.399 175.556 175.900 0.092 0.000 1.265 155 Y CA 0.404 58.512 58.100 0.014 0.000 1.532 155 Y CB 0.053 38.570 38.460 0.095 0.000 1.293 155 Y HN 0.482 nan 8.280 nan 0.000 0.609 156 I N 8.901 129.047 120.570 -0.707 0.000 2.439 156 I HA 0.313 4.482 4.170 -0.003 0.000 0.285 156 I C -2.296 173.282 176.117 -0.898 0.000 1.021 156 I CA -2.236 58.700 61.300 -0.607 0.000 1.091 156 I CB 1.799 39.581 38.000 -0.363 0.000 1.242 156 I HN 0.541 nan 8.210 nan 0.000 0.439 157 P HA 0.348 nan 4.420 nan 0.000 0.278 157 P C -2.699 174.376 177.300 -0.375 0.000 1.258 157 P CA -1.956 60.738 63.100 -0.677 0.000 0.811 157 P CB 0.083 31.284 31.700 -0.831 0.000 1.063 158 P HA 0.127 nan 4.420 nan 0.000 0.274 158 P C 0.734 177.816 177.300 -0.363 0.000 1.237 158 P CA -0.258 62.614 63.100 -0.379 0.000 0.793 158 P CB 1.121 32.477 31.700 -0.574 0.000 0.977 159 K N 1.193 121.451 120.400 -0.236 0.000 2.209 159 K HA -0.148 4.170 4.320 -0.003 0.000 0.204 159 K C 1.822 178.324 176.600 -0.162 0.000 1.048 159 K CA 1.425 57.529 56.287 -0.306 0.000 0.940 159 K CB -0.558 31.584 32.500 -0.595 0.000 0.729 159 K HN 0.490 nan 8.250 nan 0.000 0.451 160 F N -0.612 119.281 119.950 -0.096 0.000 2.451 160 F HA 0.092 4.617 4.527 -0.003 0.000 0.299 160 F C 1.632 177.422 175.800 -0.017 0.000 1.101 160 F CA 0.549 58.507 58.000 -0.071 0.000 1.436 160 F CB -0.775 38.166 39.000 -0.099 0.000 1.074 160 F HN -0.115 nan 8.300 nan 0.000 0.553 161 A N -0.381 122.196 122.820 -0.405 0.000 2.209 161 A HA 0.073 4.392 4.320 -0.003 0.000 0.212 161 A C 1.473 179.060 177.584 0.004 0.000 1.158 161 A CA 0.441 52.362 52.037 -0.193 0.000 0.742 161 A CB -1.531 17.203 19.000 -0.442 0.000 0.790 161 A HN 0.483 nan 8.150 nan 0.000 0.472 162 F N -0.138 119.758 119.950 -0.089 0.000 2.732 162 F HA 0.245 4.770 4.527 -0.003 0.000 0.303 162 F C 1.734 177.435 175.800 -0.166 0.000 1.110 162 F CA -0.117 57.845 58.000 -0.065 0.000 1.355 162 F CB 0.154 39.114 39.000 -0.066 0.000 1.081 162 F HN 0.270 nan 8.300 nan 0.000 0.565 163 G N -0.252 108.547 108.800 -0.001 0.000 2.535 163 G HA2 0.168 4.126 3.960 -0.003 0.000 0.282 163 G HA3 0.168 4.126 3.960 -0.003 0.000 0.282 163 G C -1.193 173.771 174.900 0.107 0.000 1.350 163 G CA -0.356 44.667 45.100 -0.127 0.000 1.039 163 G HN 0.060 nan 8.290 nan 0.000 0.509 164 F N -0.059 120.020 119.950 0.214 0.000 2.399 164 F HA 0.671 5.196 4.527 -0.003 0.000 0.334 164 F C 0.376 176.267 175.800 0.151 0.000 1.097 164 F CA -0.597 57.524 58.000 0.201 0.000 1.076 164 F CB 1.644 40.821 39.000 0.296 0.000 1.162 164 F HN 0.563 nan 8.300 nan 0.000 0.495 165 G N 3.737 111.961 108.800 -0.961 0.000 2.524 165 G HA2 0.501 4.460 3.960 -0.003 0.000 0.310 165 G HA3 0.501 4.460 3.960 -0.003 0.000 0.310 165 G C -2.155 172.244 174.900 -0.835 0.000 1.279 165 G CA -0.644 44.119 45.100 -0.562 0.000 0.974 165 G HN 0.684 nan 8.290 nan 0.000 0.484 166 Q N -0.001 119.624 119.800 -0.291 0.000 2.365 166 Q HA 0.754 5.093 4.340 -0.003 0.000 0.269 166 Q C -0.679 175.464 176.000 0.239 0.000 1.061 166 Q CA -0.633 55.139 55.803 -0.052 0.000 0.816 166 Q CB 2.164 30.913 28.738 0.018 0.000 1.325 166 Q HN 0.681 nan 8.270 nan 0.000 0.446 167 S N 2.877 118.735 115.700 0.262 0.000 2.565 167 S HA 0.844 5.312 4.470 -0.003 0.000 0.269 167 S C -1.994 172.740 174.600 0.223 0.000 1.153 167 S CA -0.728 57.657 58.200 0.310 0.000 0.835 167 S CB 1.130 64.239 63.200 -0.152 0.000 1.122 167 S HN 0.696 nan 8.310 nan 0.000 0.462 168 R N 2.071 122.574 120.500 0.006 0.000 2.647 168 R HA 0.188 4.526 4.340 -0.003 0.000 0.260 168 R C -2.120 174.152 176.300 -0.048 0.000 1.154 168 R CA -0.581 55.343 56.100 -0.293 0.000 1.029 168 R CB 0.506 30.232 30.300 -0.956 0.000 1.262 168 R HN 0.707 nan 8.270 nan 0.000 0.437 169 Y N 4.472 124.763 120.300 -0.015 0.000 2.525 169 Y HA 0.298 4.846 4.550 -0.003 0.000 0.337 169 Y C 0.343 176.179 175.900 -0.107 0.000 1.248 169 Y CA 1.311 59.427 58.100 0.028 0.000 1.882 169 Y CB -0.045 38.448 38.460 0.055 0.000 1.811 169 Y HN 0.808 nan 8.280 nan 0.000 0.434 170 G N 3.365 112.202 108.800 0.062 0.000 4.212 170 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.199 170 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.199 170 G C -0.698 174.245 174.900 0.072 0.000 0.986 170 G CA -0.520 44.548 45.100 -0.054 0.000 0.985 170 G HN 0.163 nan 8.290 nan 0.000 0.378 171 Y N 2.693 123.011 120.300 0.031 0.000 2.887 171 Y HA 0.299 4.847 4.550 -0.003 0.000 0.350 171 Y C 1.686 177.628 175.900 0.070 0.000 1.294 171 Y CA 0.990 58.994 58.100 -0.160 0.000 1.622 171 Y CB 0.219 38.351 38.460 -0.545 0.000 1.201 171 Y HN 0.091 nan 8.280 nan 0.000 0.546 172 T N -0.164 114.543 114.554 0.256 0.000 3.057 172 T HA 0.065 4.413 4.350 -0.003 0.000 0.254 172 T C 0.672 175.572 174.700 0.332 0.000 0.965 172 T CA 0.746 63.040 62.100 0.324 0.000 0.978 172 T CB 0.331 69.302 68.868 0.173 0.000 1.169 172 T HN 0.651 nan 8.240 nan 0.000 0.489 173 T N -0.329 114.333 114.554 0.181 0.000 2.938 173 T HA 0.581 4.929 4.350 -0.003 0.000 0.285 173 T C 0.789 175.505 174.700 0.027 0.000 1.028 173 T CA -0.709 61.371 62.100 -0.033 0.000 1.005 173 T CB 2.034 70.851 68.868 -0.084 0.000 1.157 173 T HN -0.238 nan 8.240 nan 0.000 0.550 174 K N 0.231 120.434 120.400 -0.327 0.000 2.103 174 K HA -0.061 4.257 4.320 -0.003 0.000 0.207 174 K C 2.181 178.822 176.600 0.068 0.000 1.048 174 K CA 1.491 57.603 56.287 -0.291 0.000 0.930 174 K CB -0.338 31.848 32.500 -0.524 0.000 0.716 174 K HN 0.625 nan 8.250 nan 0.000 0.444 175 E N 0.807 121.013 120.200 0.009 0.000 2.038 175 E HA -0.184 4.164 4.350 -0.003 0.000 0.195 175 E C 1.595 178.228 176.600 0.054 0.000 1.000 175 E CA 1.618 58.040 56.400 0.038 0.000 0.803 175 E CB -0.332 29.368 29.700 0.001 0.000 0.750 175 E HN 0.270 nan 8.360 nan 0.000 0.448 176 D N -0.128 120.288 120.400 0.027 0.000 2.127 176 D HA -0.198 4.441 4.640 -0.003 0.000 0.190 176 D C 1.913 178.124 176.300 -0.148 0.000 1.000 176 D CA 1.138 55.102 54.000 -0.061 0.000 0.839 176 D CB -0.621 40.121 40.800 -0.096 0.000 0.955 176 D HN 0.156 nan 8.370 nan 0.000 0.446 177 F N 1.196 121.168 119.950 0.037 0.000 2.095 177 F HA -0.105 4.420 4.527 -0.003 0.000 0.298 177 F C 2.618 178.475 175.800 0.096 0.000 1.104 177 F CA 1.154 59.194 58.000 0.066 0.000 1.232 177 F CB -0.330 38.883 39.000 0.356 0.000 0.987 177 F HN -0.135 nan 8.300 nan 0.000 0.475 178 R N 0.079 120.788 120.500 0.349 0.000 2.091 178 R HA -0.173 4.165 4.340 -0.003 0.000 0.238 178 R C 2.398 178.743 176.300 0.076 0.000 1.136 178 R CA 1.292 57.510 56.100 0.198 0.000 0.959 178 R CB -0.981 29.430 30.300 0.186 0.000 0.856 178 R HN 0.319 nan 8.270 nan 0.000 0.437 179 A N 0.773 123.616 122.820 0.038 0.000 1.972 179 A HA -0.102 4.217 4.320 -0.003 0.000 0.219 179 A C 2.361 179.922 177.584 -0.039 0.000 1.169 179 A CA 1.350 53.370 52.037 -0.028 0.000 0.635 179 A CB -0.340 18.653 19.000 -0.012 0.000 0.810 179 A HN 0.122 nan 8.150 nan 0.000 0.446 180 V N -0.290 119.645 119.914 0.034 0.000 2.379 180 V HA -0.167 3.951 4.120 -0.003 0.000 0.245 180 V C 2.992 179.217 176.094 0.218 0.000 1.044 180 V CA 1.582 64.000 62.300 0.197 0.000 1.036 180 V CB -1.381 30.463 31.823 0.034 0.000 0.664 180 V HN 0.607 nan 8.190 nan 0.000 0.453 181 A N 0.186 123.074 122.820 0.114 0.000 1.849 181 A HA -0.308 4.011 4.320 -0.003 0.000 0.217 181 A C 2.364 179.979 177.584 0.051 0.000 1.202 181 A CA 2.431 54.519 52.037 0.085 0.000 0.629 181 A CB -0.695 18.329 19.000 0.040 0.000 0.834 181 A HN 0.401 nan 8.150 nan 0.000 0.447 182 K N -0.662 119.725 120.400 -0.023 0.000 2.063 182 K HA -0.164 4.155 4.320 -0.003 0.000 0.208 182 K C 2.092 178.579 176.600 -0.188 0.000 1.048 182 K CA 1.644 57.878 56.287 -0.088 0.000 0.928 182 K CB -0.699 31.739 32.500 -0.102 0.000 0.713 182 K HN 0.460 nan 8.250 nan 0.000 0.442 183 G N -0.379 108.197 108.800 -0.373 0.000 2.418 183 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.217 183 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.217 183 G C 1.345 176.001 174.900 -0.406 0.000 1.158 183 G CA 0.789 45.366 45.100 -0.872 0.000 0.771 183 G HN 0.311 nan 8.290 nan 0.000 0.545 184 Y N 0.254 120.529 120.300 -0.043 0.000 2.201 184 Y HA 0.111 4.660 4.550 -0.003 0.000 0.292 184 Y C 3.083 178.994 175.900 0.020 0.000 1.119 184 Y CA 0.864 59.022 58.100 0.096 0.000 1.127 184 Y CB 0.004 38.572 38.460 0.179 0.000 1.019 184 Y HN -0.087 nan 8.280 nan 0.000 0.514 185 R N 0.833 121.426 120.500 0.155 0.000 2.080 185 R HA -0.175 4.164 4.340 -0.003 0.000 0.236 185 R C 1.922 178.220 176.300 -0.003 0.000 1.137 185 R CA 1.639 57.792 56.100 0.088 0.000 0.943 185 R CB -0.907 29.425 30.300 0.052 0.000 0.846 185 R HN 0.505 nan 8.270 nan 0.000 0.431 186 E N 0.399 120.543 120.200 -0.093 0.000 2.171 186 E HA -0.134 4.214 4.350 -0.003 0.000 0.197 186 E C 0.999 177.383 176.600 -0.360 0.000 0.997 186 E CA 0.784 57.062 56.400 -0.203 0.000 0.810 186 E CB -0.076 29.519 29.700 -0.174 0.000 0.738 186 E HN 0.350 nan 8.360 nan 0.000 0.467 187 N N 0.119 118.674 118.700 -0.242 0.000 2.268 187 N HA -0.026 4.712 4.740 -0.003 0.000 0.204 187 N C -0.617 174.837 175.510 -0.094 0.000 1.124 187 N CA 0.156 53.079 53.050 -0.211 0.000 0.838 187 N CB 0.458 38.877 38.487 -0.114 0.000 0.994 187 N HN 0.166 nan 8.380 nan 0.000 0.489 188 H N -0.401 118.678 119.070 0.015 0.000 2.741 188 H HA -0.144 4.410 4.556 -0.003 0.000 0.305 188 H C -0.177 175.164 175.328 0.021 0.000 1.169 188 H CA 0.523 56.578 56.048 0.012 0.000 1.144 188 H CB -2.226 27.537 29.762 0.001 0.000 1.397 188 H HN 0.319 nan 8.280 nan 0.000 0.409 189 I N 1.767 122.438 120.570 0.167 0.000 2.315 189 I HA 0.187 4.356 4.170 -0.003 0.000 0.291 189 I C -1.740 174.466 176.117 0.150 0.000 1.006 189 I CA -1.702 59.701 61.300 0.172 0.000 1.265 189 I CB 1.194 39.347 38.000 0.254 0.000 1.387 189 I HN -0.167 nan 8.210 nan 0.000 0.475 190 P HA 0.191 nan 4.420 nan 0.000 0.264 190 P C -0.582 176.658 177.300 -0.100 0.000 1.183 190 P CA 0.298 63.174 63.100 -0.374 0.000 0.763 190 P CB 0.686 31.815 31.700 -0.952 0.000 0.807 191 I N 1.157 121.707 120.570 -0.034 0.000 2.842 191 I HA 0.219 4.387 4.170 -0.003 0.000 0.296 191 I C -0.928 175.287 176.117 0.163 0.000 1.538 191 I CA -0.356 61.062 61.300 0.196 0.000 0.994 191 I CB 2.402 40.410 38.000 0.012 0.000 1.372 191 I HN 0.199 nan 8.210 nan 0.000 0.478 192 D N 4.370 124.868 120.400 0.163 0.000 2.267 192 D HA 0.305 4.943 4.640 -0.003 0.000 0.297 192 D C -0.458 175.820 176.300 -0.038 0.000 1.087 192 D CA 0.465 54.519 54.000 0.091 0.000 0.864 192 D CB 1.061 41.983 40.800 0.204 0.000 1.557 192 D HN 0.359 nan 8.370 nan 0.000 0.523 193 M N 1.052 120.617 119.600 -0.059 0.000 2.530 193 M HA 0.494 4.972 4.480 -0.003 0.000 0.307 193 M C -1.055 175.158 176.300 -0.146 0.000 1.161 193 M CA -0.432 54.768 55.300 -0.166 0.000 0.903 193 M CB 3.535 36.006 32.600 -0.215 0.000 1.711 193 M HN -0.268 nan 8.290 nan 0.000 0.451 194 I N 1.674 122.152 120.570 -0.154 0.000 2.534 194 I HA 0.388 4.556 4.170 -0.003 0.000 0.288 194 I C -1.464 174.683 176.117 0.050 0.000 1.077 194 I CA -0.758 60.577 61.300 0.059 0.000 1.051 194 I CB 1.758 39.852 38.000 0.156 0.000 1.234 194 I HN 0.553 nan 8.210 nan 0.000 0.425 195 Y N 5.446 125.830 120.300 0.141 0.000 2.335 195 Y HA 0.509 5.058 4.550 -0.003 0.000 0.323 195 Y C 0.294 176.477 175.900 0.472 0.000 1.224 195 Y CA -0.558 57.610 58.100 0.113 0.000 1.241 195 Y CB 1.294 39.585 38.460 -0.282 0.000 1.235 195 Y HN 0.317 nan 8.280 nan 0.000 0.492 196 M N 2.766 122.739 119.600 0.622 0.000 2.114 196 M HA 0.244 4.722 4.480 -0.003 0.000 0.332 196 M C -0.937 175.810 176.300 0.745 0.000 1.014 196 M CA -0.640 55.069 55.300 0.683 0.000 0.956 196 M CB 1.158 33.863 32.600 0.175 0.000 1.551 196 M HN 0.609 nan 8.290 nan 0.000 0.427 197 D N 2.352 123.170 120.400 0.698 0.000 2.478 197 D HA 0.258 4.897 4.640 -0.003 0.000 0.269 197 D C 1.384 177.871 176.300 0.312 0.000 1.232 197 D CA -0.323 53.941 54.000 0.440 0.000 1.059 197 D CB 1.055 42.077 40.800 0.369 0.000 1.104 197 D HN 0.762 nan 8.370 nan 0.000 0.566 198 I N -1.793 118.771 120.570 -0.010 0.000 2.908 198 I HA -0.192 3.976 4.170 -0.003 0.000 0.271 198 I C 0.856 177.005 176.117 0.053 0.000 1.275 198 I CA 1.157 62.418 61.300 -0.064 0.000 1.446 198 I CB -0.157 37.683 38.000 -0.267 0.000 1.092 198 I HN 0.073 nan 8.210 nan 0.000 0.482 199 D N 1.359 121.875 120.400 0.193 0.000 2.224 199 D HA -0.157 4.481 4.640 -0.003 0.000 0.205 199 D C 1.996 178.370 176.300 0.124 0.000 0.965 199 D CA 1.378 55.482 54.000 0.173 0.000 0.852 199 D CB -0.166 40.800 40.800 0.276 0.000 0.947 199 D HN 0.760 nan 8.370 nan 0.000 0.494 200 Y N 0.332 120.748 120.300 0.193 0.000 2.483 200 Y HA 0.044 4.593 4.550 -0.003 0.000 0.291 200 Y C 1.130 177.018 175.900 -0.019 0.000 1.143 200 Y CA -0.012 58.173 58.100 0.142 0.000 1.289 200 Y CB -0.580 37.879 38.460 -0.001 0.000 0.983 200 Y HN -0.191 nan 8.280 nan 0.000 0.556 201 M N 0.855 120.002 119.600 -0.756 0.000 2.114 201 M HA 0.105 4.583 4.480 -0.003 0.000 0.293 201 M C -0.085 175.995 176.300 -0.367 0.000 1.201 201 M CA -0.443 54.451 55.300 -0.677 0.000 1.107 201 M CB 0.404 32.611 32.600 -0.655 0.000 1.405 201 M HN -0.007 nan 8.290 nan 0.000 0.486 202 Q N 1.542 121.155 119.800 -0.312 0.000 2.441 202 Q HA 0.092 4.431 4.340 -0.003 0.000 0.234 202 Q C -1.245 174.542 176.000 -0.356 0.000 1.078 202 Q CA 0.380 56.024 55.803 -0.266 0.000 0.907 202 Q CB -0.182 28.444 28.738 -0.187 0.000 1.269 202 Q HN 0.512 nan 8.270 nan 0.000 0.502 203 D N 4.580 124.697 120.400 -0.472 0.000 2.723 203 D HA -0.260 4.379 4.640 -0.003 0.000 0.236 203 D C -0.712 175.301 176.300 -0.478 0.000 1.138 203 D CA 1.022 54.671 54.000 -0.585 0.000 0.676 203 D CB -1.042 39.576 40.800 -0.304 0.000 1.069 203 D HN 0.744 nan 8.370 nan 0.000 0.430 204 F N -2.968 116.871 119.950 -0.185 0.000 2.988 204 F HA -0.283 4.242 4.527 -0.003 0.000 0.287 204 F C 0.941 176.608 175.800 -0.221 0.000 0.781 204 F CA 0.733 58.623 58.000 -0.183 0.000 1.221 204 F CB -2.218 36.751 39.000 -0.051 0.000 1.392 204 F HN 0.040 nan 8.300 nan 0.000 0.425 205 K N 1.316 121.585 120.400 -0.219 0.000 2.312 205 K HA 0.229 4.547 4.320 -0.003 0.000 0.287 205 K C 0.216 176.693 176.600 -0.204 0.000 1.062 205 K CA -0.504 55.598 56.287 -0.310 0.000 0.934 205 K CB 0.386 32.472 32.500 -0.689 0.000 1.027 205 K HN -0.026 nan 8.250 nan 0.000 0.478 206 D N 2.487 122.836 120.400 -0.085 0.000 2.493 206 D HA -0.058 4.580 4.640 -0.003 0.000 0.240 206 D C 0.072 176.181 176.300 -0.318 0.000 1.142 206 D CA 0.601 54.374 54.000 -0.379 0.000 0.872 206 D CB 0.101 40.650 40.800 -0.420 0.000 1.173 206 D HN 0.448 nan 8.370 nan 0.000 0.467 207 F N -1.351 118.475 119.950 -0.207 0.000 2.965 207 F HA -0.265 4.261 4.527 -0.003 0.000 0.287 207 F C 0.980 176.259 175.800 -0.869 0.000 0.790 207 F CA 0.737 58.469 58.000 -0.447 0.000 1.279 207 F CB -2.636 36.059 39.000 -0.508 0.000 1.409 207 F HN 0.298 nan 8.300 nan 0.000 0.446 208 T N -2.172 112.189 114.554 -0.321 0.000 2.910 208 T HA 0.926 5.275 4.350 -0.003 0.000 0.287 208 T C -0.223 174.483 174.700 0.010 0.000 1.050 208 T CA -0.307 61.654 62.100 -0.230 0.000 1.011 208 T CB 2.699 71.457 68.868 -0.183 0.000 1.195 208 T HN 0.965 nan 8.240 nan 0.000 0.540 209 V N -1.046 118.911 119.914 0.073 0.000 2.841 209 V HA 0.595 4.714 4.120 -0.003 0.000 0.310 209 V C -0.376 175.723 176.094 0.009 0.000 1.090 209 V CA -1.276 61.004 62.300 -0.033 0.000 0.930 209 V CB 1.788 33.453 31.823 -0.263 0.000 1.014 209 V HN 1.040 nan 8.190 nan 0.000 0.425 210 N N 2.263 121.005 118.700 0.071 0.000 2.434 210 N HA 0.031 4.770 4.740 -0.003 0.000 0.268 210 N C 0.849 176.460 175.510 0.169 0.000 1.256 210 N CA 0.624 53.745 53.050 0.117 0.000 0.914 210 N CB 1.175 39.764 38.487 0.170 0.000 1.088 210 N HN 0.904 nan 8.380 nan 0.000 0.478 211 E N 3.041 123.290 120.200 0.083 0.000 2.152 211 E HA -0.158 4.190 4.350 -0.003 0.000 0.192 211 E C 1.528 178.162 176.600 0.057 0.000 0.983 211 E CA 0.984 57.435 56.400 0.086 0.000 0.818 211 E CB 0.266 29.999 29.700 0.056 0.000 0.758 211 E HN 0.599 nan 8.360 nan 0.000 0.467 212 K N 0.707 121.118 120.400 0.018 0.000 2.044 212 K HA -0.099 4.220 4.320 -0.003 0.000 0.204 212 K C 1.785 178.347 176.600 -0.065 0.000 1.049 212 K CA 1.156 57.432 56.287 -0.018 0.000 0.945 212 K CB 0.132 32.614 32.500 -0.030 0.000 0.724 212 K HN -0.056 nan 8.250 nan 0.000 0.440 213 N N 0.003 118.651 118.700 -0.086 0.000 2.104 213 N HA -0.127 4.611 4.740 -0.003 0.000 0.190 213 N C -0.216 174.963 175.510 -0.552 0.000 1.024 213 N CA 1.139 54.008 53.050 -0.301 0.000 0.853 213 N CB 0.036 38.384 38.487 -0.233 0.000 1.008 213 N HN 0.082 nan 8.380 nan 0.000 0.424 214 F N 0.323 120.270 119.950 -0.005 0.000 2.550 214 F HA 0.341 4.867 4.527 -0.003 0.000 0.348 214 F C -1.515 174.326 175.800 0.067 0.000 1.219 214 F CA -1.894 56.126 58.000 0.034 0.000 1.203 214 F CB 1.688 40.757 39.000 0.115 0.000 1.436 214 F HN -0.060 nan 8.300 nan 0.000 0.541 215 P HA -0.193 nan 4.420 nan 0.000 0.214 215 P C 0.219 177.614 177.300 0.158 0.000 1.163 215 P CA 1.561 64.728 63.100 0.112 0.000 0.889 215 P CB 0.530 32.264 31.700 0.057 0.000 0.790 216 D N -1.823 118.689 120.400 0.187 0.000 2.412 216 D HA 0.137 4.776 4.640 -0.003 0.000 0.276 216 D C 0.395 176.851 176.300 0.260 0.000 1.196 216 D CA -0.844 53.266 54.000 0.184 0.000 0.905 216 D CB -0.084 40.787 40.800 0.117 0.000 1.081 216 D HN -0.217 nan 8.370 nan 0.000 0.502 217 F N 3.508 123.541 119.950 0.137 0.000 2.113 217 F HA 0.060 4.585 4.527 -0.003 0.000 0.297 217 F C -1.014 174.826 175.800 0.067 0.000 1.103 217 F CA 0.811 58.887 58.000 0.127 0.000 1.248 217 F CB -0.822 38.183 39.000 0.007 0.000 0.999 217 F HN 0.251 nan 8.300 nan 0.000 0.475 218 P HA -0.240 nan 4.420 nan 0.000 0.217 218 P C 1.406 178.602 177.300 -0.174 0.000 1.151 218 P CA 2.184 65.189 63.100 -0.160 0.000 0.849 218 P CB -0.134 31.539 31.700 -0.046 0.000 0.787 219 E N -1.653 118.508 120.200 -0.066 0.000 2.046 219 E HA -0.175 4.173 4.350 -0.003 0.000 0.190 219 E C 1.829 178.394 176.600 -0.059 0.000 0.982 219 E CA 0.630 57.003 56.400 -0.046 0.000 0.800 219 E CB -0.591 29.121 29.700 0.021 0.000 0.756 219 E HN 0.076 nan 8.360 nan 0.000 0.449 220 F N 0.829 120.692 119.950 -0.145 0.000 2.126 220 F HA -0.194 4.331 4.527 -0.003 0.000 0.299 220 F C 1.932 177.553 175.800 -0.298 0.000 1.096 220 F CA 1.212 59.128 58.000 -0.141 0.000 1.255 220 F CB -0.236 38.779 39.000 0.024 0.000 0.997 220 F HN -0.093 nan 8.300 nan 0.000 0.479 221 V N 0.649 120.250 119.914 -0.522 0.000 2.469 221 V HA -0.331 3.787 4.120 -0.003 0.000 0.251 221 V C 2.487 178.300 176.094 -0.468 0.000 1.064 221 V CA 2.299 64.213 62.300 -0.643 0.000 1.066 221 V CB -0.815 30.553 31.823 -0.758 0.000 0.667 221 V HN 0.343 nan 8.190 nan 0.000 0.461 222 K N 0.273 120.461 120.400 -0.353 0.000 2.062 222 K HA -0.211 4.108 4.320 -0.003 0.000 0.205 222 K C 2.262 178.698 176.600 -0.273 0.000 1.051 222 K CA 1.551 57.680 56.287 -0.264 0.000 0.941 222 K CB -0.133 32.259 32.500 -0.180 0.000 0.719 222 K HN 0.593 nan 8.250 nan 0.000 0.440 223 E N 0.164 120.181 120.200 -0.305 0.000 2.114 223 E HA -0.244 4.104 4.350 -0.003 0.000 0.199 223 E C 1.853 178.243 176.600 -0.350 0.000 1.008 223 E CA 1.463 57.684 56.400 -0.299 0.000 0.810 223 E CB 0.052 29.561 29.700 -0.318 0.000 0.739 223 E HN 0.274 nan 8.360 nan 0.000 0.456 224 M N 0.310 119.616 119.600 -0.490 0.000 2.193 224 M HA -0.041 4.437 4.480 -0.003 0.000 0.265 224 M C 2.355 178.473 176.300 -0.302 0.000 1.071 224 M CA 1.132 56.184 55.300 -0.413 0.000 1.140 224 M CB -0.661 31.631 32.600 -0.513 0.000 1.369 224 M HN 0.053 nan 8.290 nan 0.000 0.423 225 K N 0.582 120.795 120.400 -0.313 0.000 2.097 225 K HA -0.193 4.125 4.320 -0.003 0.000 0.206 225 K C 1.290 177.764 176.600 -0.209 0.000 1.049 225 K CA 1.457 57.581 56.287 -0.271 0.000 0.933 225 K CB 0.036 32.371 32.500 -0.275 0.000 0.717 225 K HN 0.183 nan 8.250 nan 0.000 0.442 226 D N 0.769 121.058 120.400 -0.186 0.000 2.221 226 D HA -0.157 4.481 4.640 -0.003 0.000 0.204 226 D C 1.306 177.532 176.300 -0.122 0.000 0.982 226 D CA 1.104 55.020 54.000 -0.139 0.000 0.857 226 D CB 0.019 40.745 40.800 -0.122 0.000 0.934 226 D HN 0.361 nan 8.370 nan 0.000 0.475 227 Q N 0.230 119.949 119.800 -0.136 0.000 2.365 227 Q HA -0.005 4.333 4.340 -0.003 0.000 0.203 227 Q C -0.354 175.586 176.000 -0.099 0.000 0.929 227 Q CA 0.049 55.789 55.803 -0.104 0.000 0.948 227 Q CB 0.488 29.164 28.738 -0.104 0.000 1.043 227 Q HN 0.115 nan 8.270 nan 0.000 0.505 228 E N 0.026 120.150 120.200 -0.126 0.000 2.389 228 E HA -0.205 4.143 4.350 -0.003 0.000 0.243 228 E C -1.042 175.476 176.600 -0.138 0.000 1.154 228 E CA 0.745 57.068 56.400 -0.128 0.000 0.723 228 E CB -1.737 27.920 29.700 -0.071 0.000 1.261 228 E HN 0.388 nan 8.360 nan 0.000 0.390 229 L N 0.617 121.729 121.223 -0.186 0.000 2.349 229 L HA 0.447 4.785 4.340 -0.003 0.000 0.278 229 L C 0.595 177.293 176.870 -0.288 0.000 0.996 229 L CA -0.499 54.223 54.840 -0.196 0.000 0.825 229 L CB 1.650 43.614 42.059 -0.158 0.000 1.243 229 L HN -0.159 nan 8.230 nan 0.000 0.412 230 R N 4.308 124.606 120.500 -0.336 0.000 2.246 230 R HA 0.488 4.826 4.340 -0.003 0.000 0.332 230 R C -0.883 175.198 176.300 -0.364 0.000 0.974 230 R CA -0.781 55.061 56.100 -0.431 0.000 0.837 230 R CB 1.389 31.263 30.300 -0.710 0.000 1.145 230 R HN 0.518 nan 8.270 nan 0.000 0.467 231 L N 4.584 125.604 121.223 -0.339 0.000 2.462 231 L HA 0.131 4.469 4.340 -0.003 0.000 0.272 231 L C 0.121 176.796 176.870 -0.324 0.000 1.166 231 L CA 0.144 54.806 54.840 -0.298 0.000 0.880 231 L CB 0.377 42.261 42.059 -0.292 0.000 1.142 231 L HN 0.415 nan 8.230 nan 0.000 0.473 232 I N 5.118 125.477 120.570 -0.352 0.000 2.460 232 I HA 0.343 4.511 4.170 -0.003 0.000 0.277 232 I C -2.300 173.842 176.117 0.042 0.000 1.057 232 I CA -2.567 58.538 61.300 -0.326 0.000 1.179 232 I CB 0.646 38.246 38.000 -0.666 0.000 1.329 232 I HN 0.250 nan 8.210 nan 0.000 0.478 233 P HA 0.349 nan 4.420 nan 0.000 0.277 233 P C 0.097 177.577 177.300 0.300 0.000 1.240 233 P CA -0.387 62.717 63.100 0.006 0.000 0.798 233 P CB 1.621 33.053 31.700 -0.446 0.000 0.979 234 I N 2.096 122.728 120.570 0.104 0.000 2.677 234 I HA 0.353 4.521 4.170 -0.003 0.000 0.305 234 I C -0.635 175.392 176.117 -0.149 0.000 0.988 234 I CA -0.685 60.258 61.300 -0.595 0.000 1.260 234 I CB 0.554 37.887 38.000 -1.112 0.000 1.410 234 I HN 0.089 nan 8.210 nan 0.000 0.523 235 I N 5.006 125.457 120.570 -0.199 0.000 2.499 235 I HA 0.332 4.501 4.170 -0.003 0.000 0.288 235 I C -0.919 175.165 176.117 -0.056 0.000 1.048 235 I CA -0.498 60.708 61.300 -0.156 0.000 1.062 235 I CB 1.649 39.549 38.000 -0.168 0.000 1.238 235 I HN 0.467 nan 8.210 nan 0.000 0.426 236 D N 3.622 124.001 120.400 -0.035 0.000 2.229 236 D HA 0.488 5.126 4.640 -0.003 0.000 0.249 236 D C 0.856 177.270 176.300 0.191 0.000 1.027 236 D CA -0.317 53.733 54.000 0.083 0.000 0.923 236 D CB 2.152 43.010 40.800 0.096 0.000 1.174 236 D HN 0.588 nan 8.370 nan 0.000 0.443 237 A N 1.460 124.412 122.820 0.219 0.000 1.929 237 A HA 0.152 4.470 4.320 -0.003 0.000 0.216 237 A C 1.282 179.108 177.584 0.405 0.000 1.176 237 A CA 1.163 53.386 52.037 0.311 0.000 0.628 237 A CB -0.607 18.562 19.000 0.281 0.000 0.816 237 A HN 0.491 nan 8.150 nan 0.000 0.444 238 G N -0.318 108.661 108.800 0.298 0.000 2.380 238 G HA2 0.456 4.414 3.960 -0.003 0.000 0.262 238 G HA3 0.456 4.414 3.960 -0.003 0.000 0.262 238 G C -0.542 174.449 174.900 0.153 0.000 1.243 238 G CA -0.208 44.978 45.100 0.144 0.000 0.865 238 G HN 0.175 nan 8.290 nan 0.000 0.513 239 V N 3.665 123.692 119.914 0.187 0.000 2.364 239 V HA 0.188 4.306 4.120 -0.003 0.000 0.272 239 V C 0.792 176.984 176.094 0.164 0.000 1.036 239 V CA -0.913 61.580 62.300 0.321 0.000 0.880 239 V CB 1.025 33.207 31.823 0.598 0.000 0.991 239 V HN 0.877 nan 8.190 nan 0.000 0.460 240 K N 4.263 124.789 120.400 0.210 0.000 2.524 240 K HA 0.109 4.427 4.320 -0.003 0.000 0.279 240 K C -0.462 176.142 176.600 0.008 0.000 0.993 240 K CA -0.165 56.139 56.287 0.029 0.000 1.030 240 K CB 0.643 33.109 32.500 -0.057 0.000 0.891 240 K HN 0.453 nan 8.250 nan 0.000 0.488 241 V N 4.851 124.594 119.914 -0.285 0.000 2.455 241 V HA 0.165 4.283 4.120 -0.003 0.000 0.273 241 V C -0.103 175.671 176.094 -0.534 0.000 1.045 241 V CA 0.292 62.248 62.300 -0.574 0.000 0.976 241 V CB 0.540 31.994 31.823 -0.616 0.000 0.993 241 V HN 0.966 nan 8.190 nan 0.000 0.475 242 E N 4.517 124.246 120.200 -0.785 0.000 2.748 242 E HA 0.232 4.580 4.350 -0.003 0.000 0.320 242 E C -1.222 175.238 176.600 -0.233 0.000 0.996 242 E CA -0.794 55.385 56.400 -0.369 0.000 0.835 242 E CB 1.210 30.815 29.700 -0.158 0.000 1.265 242 E HN 0.613 nan 8.360 nan 0.000 0.420 243 K N 1.487 121.827 120.400 -0.101 0.000 2.382 243 K HA 0.355 4.673 4.320 -0.003 0.000 0.275 243 K C 0.947 177.622 176.600 0.125 0.000 1.009 243 K CA 1.128 57.464 56.287 0.082 0.000 0.970 243 K CB 0.774 33.313 32.500 0.065 0.000 0.934 243 K HN 0.824 nan 8.250 nan 0.000 0.479 244 G N 1.652 110.560 108.800 0.180 0.000 2.320 244 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.242 244 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.242 244 G C -0.292 174.749 174.900 0.234 0.000 1.033 244 G CA 0.126 45.323 45.100 0.162 0.000 0.620 244 G HN 0.631 nan 8.290 nan 0.000 0.517 245 Y N 3.207 123.575 120.300 0.114 0.000 2.650 245 Y HA 0.419 4.968 4.550 -0.003 0.000 0.342 245 Y C 1.440 177.466 175.900 0.210 0.000 1.110 245 Y CA 0.371 58.549 58.100 0.131 0.000 1.438 245 Y CB 0.355 38.883 38.460 0.113 0.000 1.181 245 Y HN 0.514 nan 8.280 nan 0.000 0.526 246 E N 3.231 123.516 120.200 0.141 0.000 2.058 246 E HA -0.164 4.185 4.350 -0.003 0.000 0.194 246 E C 1.649 178.205 176.600 -0.073 0.000 0.997 246 E CA 1.875 58.297 56.400 0.038 0.000 0.801 246 E CB 0.159 29.895 29.700 0.060 0.000 0.746 246 E HN 0.662 nan 8.360 nan 0.000 0.450 247 V N 0.672 120.367 119.914 -0.364 0.000 2.332 247 V HA -0.287 3.831 4.120 -0.003 0.000 0.248 247 V C 2.160 178.286 176.094 0.052 0.000 1.055 247 V CA 2.188 64.369 62.300 -0.199 0.000 1.038 247 V CB -0.926 30.670 31.823 -0.378 0.000 0.651 247 V HN 0.419 nan 8.190 nan 0.000 0.450 248 Y N 1.377 121.493 120.300 -0.306 0.000 2.133 248 Y HA -0.172 4.376 4.550 -0.003 0.000 0.287 248 Y C 2.667 178.706 175.900 0.232 0.000 1.134 248 Y CA 1.924 60.146 58.100 0.203 0.000 1.133 248 Y CB -0.251 38.331 38.460 0.203 0.000 0.987 248 Y HN 0.185 nan 8.280 nan 0.000 0.502 249 E N 0.781 121.021 120.200 0.067 0.000 2.097 249 E HA -0.251 4.097 4.350 -0.003 0.000 0.196 249 E C 1.948 178.454 176.600 -0.157 0.000 1.000 249 E CA 2.032 58.398 56.400 -0.058 0.000 0.804 249 E CB -0.291 29.451 29.700 0.070 0.000 0.740 249 E HN 0.743 nan 8.360 nan 0.000 0.454 250 E N -0.158 119.986 120.200 -0.094 0.000 2.076 250 E HA -0.050 4.298 4.350 -0.003 0.000 0.190 250 E C 2.234 178.499 176.600 -0.558 0.000 0.979 250 E CA 0.753 57.030 56.400 -0.206 0.000 0.807 250 E CB -0.246 29.475 29.700 0.036 0.000 0.761 250 E HN 0.290 nan 8.360 nan 0.000 0.454 251 G N 1.239 109.675 108.800 -0.607 0.000 2.440 251 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.218 251 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.218 251 G C 1.754 176.135 174.900 -0.864 0.000 1.154 251 G CA 0.806 45.161 45.100 -1.243 0.000 0.767 251 G HN 0.109 nan 8.290 nan 0.000 0.552 252 V N 0.502 120.163 119.914 -0.422 0.000 2.323 252 V HA -0.076 4.042 4.120 -0.003 0.000 0.244 252 V C 2.787 178.682 176.094 -0.332 0.000 1.041 252 V CA 1.769 63.909 62.300 -0.267 0.000 1.025 252 V CB -0.303 31.331 31.823 -0.316 0.000 0.656 252 V HN 0.200 nan 8.190 nan 0.000 0.451 253 K N 0.439 120.627 120.400 -0.354 0.000 2.063 253 K HA -0.124 4.195 4.320 -0.003 0.000 0.208 253 K C 1.469 177.815 176.600 -0.423 0.000 1.048 253 K CA 1.288 57.388 56.287 -0.311 0.000 0.928 253 K CB -0.285 32.063 32.500 -0.252 0.000 0.713 253 K HN 0.447 nan 8.250 nan 0.000 0.442 254 N N 1.526 119.811 118.700 -0.692 0.000 2.276 254 N HA -0.012 4.727 4.740 -0.003 0.000 0.212 254 N C -0.602 174.286 175.510 -1.037 0.000 1.127 254 N CA 0.000 52.452 53.050 -0.998 0.000 0.834 254 N CB 0.238 37.764 38.487 -1.601 0.000 1.014 254 N HN 0.105 nan 8.380 nan 0.000 0.491 255 N N 0.675 118.992 118.700 -0.639 0.000 2.727 255 N HA -0.215 4.523 4.740 -0.003 0.000 0.249 255 N C -0.274 175.036 175.510 -0.332 0.000 1.048 255 N CA 0.585 53.404 53.050 -0.385 0.000 0.714 255 N CB -1.472 36.869 38.487 -0.243 0.000 0.959 255 N HN 0.405 nan 8.380 nan 0.000 0.544 256 Y N -1.373 118.648 120.300 -0.465 0.000 2.482 256 Y HA 0.266 4.815 4.550 -0.003 0.000 0.270 256 Y C 0.879 176.628 175.900 -0.253 0.000 1.152 256 Y CA -0.140 57.678 58.100 -0.469 0.000 1.292 256 Y CB 0.215 38.100 38.460 -0.959 0.000 1.070 256 Y HN 0.055 nan 8.280 nan 0.000 0.528 257 F N -1.240 118.763 119.950 0.088 0.000 2.403 257 F HA 0.357 4.882 4.527 -0.003 0.000 0.326 257 F C 0.678 176.549 175.800 0.118 0.000 1.081 257 F CA -1.860 56.215 58.000 0.125 0.000 1.041 257 F CB 0.309 39.306 39.000 -0.004 0.000 1.234 257 F HN -0.295 nan 8.300 nan 0.000 0.503 258 C N 2.048 121.598 119.300 0.417 0.000 2.676 258 C HA 0.369 4.828 4.460 -0.003 0.000 0.416 258 C C 0.232 175.375 174.990 0.254 0.000 1.299 258 C CA -0.678 58.518 59.018 0.296 0.000 2.048 258 C CB -0.505 27.390 27.740 0.258 0.000 2.713 258 C HN 0.628 nan 8.230 nan 0.000 0.624 259 K N 1.676 122.230 120.400 0.257 0.000 2.375 259 K HA 0.455 4.773 4.320 -0.003 0.000 0.249 259 K C -0.321 176.451 176.600 0.287 0.000 0.942 259 K CA -0.631 55.785 56.287 0.216 0.000 0.806 259 K CB 1.514 34.082 32.500 0.113 0.000 1.227 259 K HN 0.589 nan 8.250 nan 0.000 0.430 260 R N 1.226 121.887 120.500 0.269 0.000 2.863 260 R HA -0.063 4.275 4.340 -0.003 0.000 0.273 260 R C 1.264 177.644 176.300 0.134 0.000 1.057 260 R CA 0.053 56.318 56.100 0.275 0.000 1.191 260 R CB 0.268 30.715 30.300 0.245 0.000 1.104 260 R HN 0.834 nan 8.270 nan 0.000 0.519 261 E N 1.273 121.551 120.200 0.131 0.000 2.171 261 E HA -0.258 4.090 4.350 -0.003 0.000 0.197 261 E C 0.769 177.294 176.600 -0.125 0.000 0.997 261 E CA 1.943 58.264 56.400 -0.130 0.000 0.810 261 E CB 0.006 29.735 29.700 0.048 0.000 0.738 261 E HN 0.631 nan 8.360 nan 0.000 0.467 262 D N -1.404 118.985 120.400 -0.019 0.000 2.328 262 D HA 0.027 4.666 4.640 -0.003 0.000 0.226 262 D C 1.263 177.550 176.300 -0.022 0.000 1.066 262 D CA 0.860 54.849 54.000 -0.017 0.000 0.861 262 D CB 0.419 41.229 40.800 0.015 0.000 0.912 262 D HN 0.387 nan 8.370 nan 0.000 0.521 263 G N 0.485 109.268 108.800 -0.028 0.000 2.234 263 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.235 263 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.235 263 G C 0.425 175.326 174.900 0.001 0.000 0.997 263 G CA 0.370 45.457 45.100 -0.023 0.000 0.623 263 G HN 0.817 nan 8.290 nan 0.000 0.514 264 S N 0.804 116.519 115.700 0.024 0.000 2.585 264 S HA 0.467 4.935 4.470 -0.003 0.000 0.273 264 S C -0.212 174.403 174.600 0.025 0.000 1.339 264 S CA -0.146 58.069 58.200 0.026 0.000 1.028 264 S CB 1.409 64.637 63.200 0.046 0.000 0.906 264 S HN 0.193 nan 8.310 nan 0.000 0.528 265 D N 2.014 122.378 120.400 -0.060 0.000 2.382 265 D HA 0.147 4.786 4.640 -0.003 0.000 0.259 265 D C -0.224 176.004 176.300 -0.121 0.000 1.224 265 D CA 0.059 53.918 54.000 -0.234 0.000 0.894 265 D CB -0.087 40.290 40.800 -0.704 0.000 1.127 265 D HN 0.549 nan 8.370 nan 0.000 0.487 266 F N 3.468 123.351 119.950 -0.112 0.000 2.578 266 F HA 0.097 4.623 4.527 -0.003 0.000 0.376 266 F C -0.143 175.643 175.800 -0.022 0.000 1.085 266 F CA -0.126 57.855 58.000 -0.031 0.000 1.260 266 F CB 0.654 39.649 39.000 -0.008 0.000 1.095 266 F HN 0.037 nan 8.300 nan 0.000 0.573 267 V N 6.838 126.229 119.914 -0.872 0.000 2.435 267 V HA 0.832 4.951 4.120 -0.003 0.000 0.290 267 V C -0.752 174.617 176.094 -1.208 0.000 1.030 267 V CA -0.151 61.676 62.300 -0.789 0.000 0.881 267 V CB 0.876 32.439 31.823 -0.433 0.000 0.983 267 V HN 1.118 nan 8.190 nan 0.000 0.445 268 A N 5.685 127.902 122.820 -1.005 0.000 2.393 268 A HA 0.944 5.263 4.320 -0.003 0.000 0.306 268 A C -0.243 176.892 177.584 -0.749 0.000 1.050 268 A CA -0.202 51.337 52.037 -0.829 0.000 0.724 268 A CB 1.740 20.263 19.000 -0.794 0.000 1.248 268 A HN 1.740 nan 8.150 nan 0.000 0.424 269 A N 1.668 124.040 122.820 -0.747 0.000 2.301 269 A HA 0.737 5.055 4.320 -0.003 0.000 0.298 269 A C -0.006 177.037 177.584 -0.902 0.000 1.185 269 A CA -0.226 51.310 52.037 -0.834 0.000 0.830 269 A CB 0.222 18.365 19.000 -1.428 0.000 1.112 269 A HN 1.547 nan 8.150 nan 0.000 0.508 270 V N 0.141 119.556 119.914 -0.832 0.000 3.065 270 V HA 0.307 4.425 4.120 -0.003 0.000 0.312 270 V C 0.858 176.568 176.094 -0.640 0.000 1.412 270 V CA -0.911 60.596 62.300 -1.322 0.000 1.039 270 V CB -0.089 31.126 31.823 -1.015 0.000 1.077 270 V HN 1.126 nan 8.190 nan 0.000 0.473 271 W N 0.127 121.192 121.300 -0.392 0.000 2.262 271 W HA -0.171 4.487 4.660 -0.003 0.000 0.331 271 W C -0.585 175.647 176.519 -0.479 0.000 1.315 271 W CA 2.156 59.244 57.345 -0.429 0.000 1.302 271 W CB -1.703 27.352 29.460 -0.677 0.000 1.128 271 W HN 0.503 nan 8.180 nan 0.000 0.482 272 P HA 0.156 nan 4.420 nan 0.000 0.231 272 P C 0.762 178.099 177.300 0.061 0.000 1.168 272 P CA 2.015 65.216 63.100 0.168 0.000 0.779 272 P CB 0.269 32.020 31.700 0.085 0.000 0.844 273 G N -0.608 108.158 108.800 -0.057 0.000 2.408 273 G HA2 -0.139 3.820 3.960 -0.003 0.000 0.204 273 G HA3 -0.139 3.820 3.960 -0.003 0.000 0.204 273 G C -1.561 173.195 174.900 -0.240 0.000 1.186 273 G CA -0.629 44.417 45.100 -0.088 0.000 1.139 273 G HN 0.021 nan 8.290 nan 0.000 0.563 274 D N 2.082 122.338 120.400 -0.239 0.000 2.455 274 D HA 0.487 5.125 4.640 -0.003 0.000 0.241 274 D C 1.027 177.066 176.300 -0.435 0.000 1.138 274 D CA 1.431 55.215 54.000 -0.361 0.000 0.877 274 D CB 1.028 41.641 40.800 -0.311 0.000 1.187 274 D HN 0.897 nan 8.370 nan 0.000 0.451 275 T N -0.881 113.325 114.554 -0.580 0.000 2.865 275 T HA 0.474 4.823 4.350 -0.003 0.000 0.294 275 T C -0.457 173.743 174.700 -0.833 0.000 1.119 275 T CA -0.951 60.787 62.100 -0.604 0.000 1.007 275 T CB 1.841 70.412 68.868 -0.495 0.000 1.225 275 T HN 0.269 nan 8.240 nan 0.000 0.515 276 H N -0.318 118.359 119.070 -0.655 0.000 2.616 276 H HA 0.592 5.147 4.556 -0.003 0.000 0.353 276 H C -1.041 173.938 175.328 -0.582 0.000 1.170 276 H CA -1.171 54.354 56.048 -0.872 0.000 1.212 276 H CB 1.002 29.811 29.762 -1.587 0.000 1.653 276 H HN 0.490 nan 8.280 nan 0.000 0.537 277 F N 1.928 121.888 119.950 0.018 0.000 2.404 277 F HA 0.290 4.815 4.527 -0.003 0.000 0.354 277 F C -1.887 174.242 175.800 0.548 0.000 1.122 277 F CA -2.970 55.162 58.000 0.220 0.000 1.080 277 F CB 0.786 39.816 39.000 0.050 0.000 1.131 277 F HN 0.192 nan 8.300 nan 0.000 0.471 278 P HA -0.076 nan 4.420 nan 0.000 0.264 278 P C -0.174 177.356 177.300 0.384 0.000 1.193 278 P CA 0.045 63.488 63.100 0.572 0.000 0.763 278 P CB 0.469 32.262 31.700 0.154 0.000 0.810 279 D N 4.499 125.115 120.400 0.361 0.000 2.541 279 D HA -0.012 4.626 4.640 -0.003 0.000 0.231 279 D C 1.015 177.406 176.300 0.151 0.000 1.163 279 D CA 0.130 54.345 54.000 0.358 0.000 1.077 279 D CB 0.027 41.026 40.800 0.332 0.000 1.110 279 D HN 0.122 nan 8.370 nan 0.000 0.499 280 M N 2.008 121.570 119.600 -0.064 0.000 2.446 280 M HA -0.114 4.365 4.480 -0.003 0.000 0.263 280 M C 1.510 177.633 176.300 -0.295 0.000 1.066 280 M CA 0.711 55.803 55.300 -0.347 0.000 1.087 280 M CB -0.366 31.756 32.600 -0.797 0.000 1.406 280 M HN 0.416 nan 8.290 nan 0.000 0.459 281 L N -0.480 120.604 121.223 -0.232 0.000 2.592 281 L HA 0.096 4.435 4.340 -0.003 0.000 0.227 281 L C 0.871 177.723 176.870 -0.029 0.000 1.127 281 L CA -0.049 54.670 54.840 -0.202 0.000 0.884 281 L CB -0.304 41.555 42.059 -0.334 0.000 1.065 281 L HN 0.338 nan 8.230 nan 0.000 0.457 282 N N 0.487 119.194 118.700 0.013 0.000 2.469 282 N HA 0.163 4.902 4.740 -0.003 0.000 0.253 282 N C -2.035 173.474 175.510 -0.000 0.000 0.970 282 N CA -1.629 51.448 53.050 0.045 0.000 0.940 282 N CB 2.078 40.632 38.487 0.111 0.000 1.128 282 N HN -0.226 nan 8.380 nan 0.000 0.503 283 P HA -0.195 nan 4.420 nan 0.000 0.216 283 P C 0.595 177.878 177.300 -0.029 0.000 1.167 283 P CA 1.606 64.687 63.100 -0.032 0.000 0.914 283 P CB 0.326 32.016 31.700 -0.018 0.000 0.793 284 E N -0.566 119.633 120.200 -0.001 0.000 2.097 284 E HA -0.186 4.163 4.350 -0.003 0.000 0.196 284 E C 2.135 178.639 176.600 -0.159 0.000 1.000 284 E CA 1.763 58.154 56.400 -0.015 0.000 0.804 284 E CB -1.261 28.498 29.700 0.100 0.000 0.740 284 E HN 0.191 nan 8.360 nan 0.000 0.454 285 A N 0.644 123.395 122.820 -0.114 0.000 1.877 285 A HA -0.204 4.114 4.320 -0.003 0.000 0.216 285 A C 2.168 179.751 177.584 -0.003 0.000 1.186 285 A CA 1.788 53.736 52.037 -0.148 0.000 0.620 285 A CB -0.500 18.543 19.000 0.072 0.000 0.822 285 A HN 0.116 nan 8.150 nan 0.000 0.443 286 R N -0.200 120.279 120.500 -0.036 0.000 2.091 286 R HA -0.191 4.147 4.340 -0.003 0.000 0.238 286 R C 2.347 178.615 176.300 -0.053 0.000 1.136 286 R CA 2.062 58.126 56.100 -0.060 0.000 0.959 286 R CB -0.215 30.012 30.300 -0.122 0.000 0.856 286 R HN 0.645 nan 8.270 nan 0.000 0.437 287 K N -0.712 119.647 120.400 -0.067 0.000 2.062 287 K HA -0.198 4.120 4.320 -0.003 0.000 0.205 287 K C 1.929 178.481 176.600 -0.081 0.000 1.051 287 K CA 1.475 57.715 56.287 -0.079 0.000 0.941 287 K CB -0.395 32.071 32.500 -0.056 0.000 0.719 287 K HN 0.298 nan 8.250 nan 0.000 0.440 288 W N 0.891 122.011 121.300 -0.299 0.000 2.342 288 W HA -0.220 4.438 4.660 -0.003 0.000 0.297 288 W C 1.579 177.959 176.519 -0.231 0.000 1.213 288 W CA 1.525 58.663 57.345 -0.345 0.000 1.251 288 W CB -0.422 28.605 29.460 -0.723 0.000 1.136 288 W HN 0.156 nan 8.180 nan 0.000 0.526 289 F N 1.108 120.727 119.950 -0.551 0.000 2.128 289 F HA 0.087 4.612 4.527 -0.003 0.000 0.295 289 F C 2.439 177.967 175.800 -0.454 0.000 1.100 289 F CA 2.577 60.153 58.000 -0.707 0.000 1.260 289 F CB -0.987 37.833 39.000 -0.300 0.000 1.009 289 F HN -0.092 nan 8.300 nan 0.000 0.476 290 G N 0.063 108.741 108.800 -0.204 0.000 2.491 290 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.218 290 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.218 290 G C 1.312 175.994 174.900 -0.364 0.000 1.180 290 G CA 1.276 46.182 45.100 -0.322 0.000 0.774 290 G HN 0.334 nan 8.290 nan 0.000 0.562 291 D N 0.512 120.705 120.400 -0.344 0.000 2.228 291 D HA -0.073 4.565 4.640 -0.003 0.000 0.203 291 D C 2.477 178.547 176.300 -0.385 0.000 0.988 291 D CA 0.641 54.469 54.000 -0.288 0.000 0.864 291 D CB -0.013 40.659 40.800 -0.214 0.000 0.928 291 D HN 0.208 nan 8.370 nan 0.000 0.469 292 K N -0.059 119.910 120.400 -0.719 0.000 2.211 292 K HA -0.162 4.156 4.320 -0.003 0.000 0.204 292 K C 1.927 177.997 176.600 -0.884 0.000 1.047 292 K CA 0.586 56.209 56.287 -1.106 0.000 0.935 292 K CB -0.545 30.653 32.500 -2.171 0.000 0.728 292 K HN 0.364 nan 8.250 nan 0.000 0.452 293 Y N 1.430 121.299 120.300 -0.718 0.000 2.298 293 Y HA -0.180 4.368 4.550 -0.003 0.000 0.287 293 Y C 2.498 178.369 175.900 -0.048 0.000 1.164 293 Y CA 1.017 58.941 58.100 -0.293 0.000 1.229 293 Y CB -0.376 37.864 38.460 -0.366 0.000 0.977 293 Y HN 0.077 nan 8.280 nan 0.000 0.538 294 R N -0.598 119.934 120.500 0.054 0.000 2.134 294 R HA -0.289 4.049 4.340 -0.003 0.000 0.248 294 R C 2.159 178.549 176.300 0.150 0.000 1.143 294 R CA 2.092 58.248 56.100 0.092 0.000 0.957 294 R CB -0.964 29.355 30.300 0.032 0.000 0.867 294 R HN 0.400 nan 8.270 nan 0.000 0.441 295 F N 1.328 121.273 119.950 -0.007 0.000 2.053 295 F HA -0.341 4.185 4.527 -0.003 0.000 0.295 295 F C 1.907 177.791 175.800 0.140 0.000 1.102 295 F CA 2.082 60.112 58.000 0.049 0.000 1.225 295 F CB -0.487 38.528 39.000 0.026 0.000 0.961 295 F HN -0.001 nan 8.300 nan 0.000 0.495 296 L N -0.384 120.992 121.223 0.255 0.000 2.179 296 L HA -0.146 4.193 4.340 -0.003 0.000 0.208 296 L C 2.494 179.496 176.870 0.221 0.000 1.096 296 L CA 0.949 55.921 54.840 0.220 0.000 0.779 296 L CB -0.558 41.830 42.059 0.548 0.000 0.922 296 L HN 0.252 nan 8.230 nan 0.000 0.443 297 I N 0.036 120.787 120.570 0.301 0.000 2.252 297 I HA -0.265 3.903 4.170 -0.003 0.000 0.245 297 I C 1.580 177.783 176.117 0.145 0.000 1.102 297 I CA 1.151 62.614 61.300 0.271 0.000 1.385 297 I CB -0.354 37.809 38.000 0.271 0.000 1.064 297 I HN 0.239 nan 8.210 nan 0.000 0.414 298 D N 0.615 121.067 120.400 0.086 0.000 2.392 298 D HA -0.133 4.505 4.640 -0.003 0.000 0.228 298 D C 1.693 177.985 176.300 -0.014 0.000 1.003 298 D CA 0.824 54.845 54.000 0.034 0.000 0.917 298 D CB -0.055 40.757 40.800 0.020 0.000 0.890 298 D HN 0.513 nan 8.370 nan 0.000 0.532 299 Q N -1.230 118.556 119.800 -0.024 0.000 2.247 299 Q HA 0.289 4.628 4.340 -0.003 0.000 0.211 299 Q C 0.990 176.940 176.000 -0.084 0.000 0.861 299 Q CA 0.271 56.044 55.803 -0.050 0.000 0.949 299 Q CB 1.357 30.087 28.738 -0.014 0.000 1.115 299 Q HN 0.242 nan 8.270 nan 0.000 0.507 300 G N 0.745 109.516 108.800 -0.047 0.000 2.184 300 G HA2 -0.162 3.797 3.960 -0.003 0.000 0.206 300 G HA3 -0.162 3.797 3.960 -0.003 0.000 0.206 300 G C 0.060 174.895 174.900 -0.108 0.000 0.995 300 G CA -0.599 44.446 45.100 -0.092 0.000 0.651 300 G HN 0.172 nan 8.290 nan 0.000 0.511 301 I N 1.357 121.897 120.570 -0.051 0.000 2.588 301 I HA 0.250 4.418 4.170 -0.003 0.000 0.283 301 I C 0.952 177.050 176.117 -0.031 0.000 1.119 301 I CA 0.420 61.654 61.300 -0.111 0.000 1.419 301 I CB 0.811 38.745 38.000 -0.109 0.000 1.394 301 I HN 0.287 nan 8.210 nan 0.000 0.562 302 E N 3.814 123.947 120.200 -0.113 0.000 2.734 302 E HA 0.437 4.785 4.350 -0.003 0.000 0.211 302 E C 0.416 177.123 176.600 0.178 0.000 0.991 302 E CA -0.298 56.148 56.400 0.077 0.000 1.065 302 E CB 1.185 30.843 29.700 -0.070 0.000 1.047 302 E HN 0.867 nan 8.360 nan 0.000 0.470 303 G N 0.531 109.223 108.800 -0.180 0.000 2.368 303 G HA2 0.508 4.467 3.960 -0.003 0.000 0.293 303 G HA3 0.508 4.467 3.960 -0.003 0.000 0.293 303 G C -1.701 172.823 174.900 -0.627 0.000 1.467 303 G CA -0.793 44.224 45.100 -0.139 0.000 0.804 303 G HN 0.025 nan 8.290 nan 0.000 0.535 304 F N -0.599 119.499 119.950 0.248 0.000 2.686 304 F HA 0.791 5.316 4.527 -0.003 0.000 0.311 304 F C -1.120 174.820 175.800 0.233 0.000 1.128 304 F CA -0.944 57.248 58.000 0.320 0.000 0.946 304 F CB 2.031 41.312 39.000 0.467 0.000 1.336 304 F HN 0.704 nan 8.300 nan 0.000 0.457 305 W N 0.713 122.030 121.300 0.027 0.000 2.839 305 W HA 0.570 5.228 4.660 -0.003 0.000 0.334 305 W C -2.009 174.550 176.519 0.067 0.000 1.064 305 W CA -1.828 55.347 57.345 -0.284 0.000 1.236 305 W CB 0.501 29.447 29.460 -0.857 0.000 1.405 305 W HN 0.499 nan 8.180 nan 0.000 0.478 306 N N 2.427 121.292 118.700 0.275 0.000 2.425 306 N HA 0.233 4.971 4.740 -0.003 0.000 0.268 306 N C -1.191 174.516 175.510 0.328 0.000 0.991 306 N CA -0.256 52.952 53.050 0.262 0.000 0.931 306 N CB 1.517 40.191 38.487 0.312 0.000 1.130 306 N HN 0.346 nan 8.380 nan 0.000 0.493 307 D N 1.512 122.032 120.400 0.200 0.000 2.414 307 D HA 0.377 5.015 4.640 -0.003 0.000 0.241 307 D C 0.290 176.702 176.300 0.188 0.000 1.008 307 D CA -0.338 53.816 54.000 0.258 0.000 1.001 307 D CB 0.811 41.675 40.800 0.108 0.000 1.277 307 D HN 0.279 nan 8.370 nan 0.000 0.538 308 M N 0.819 120.524 119.600 0.174 0.000 2.682 308 M HA -0.224 4.254 4.480 -0.003 0.000 0.196 308 M C -0.095 176.242 176.300 0.061 0.000 0.542 308 M CA 0.500 55.862 55.300 0.104 0.000 0.593 308 M CB -2.866 29.769 32.600 0.059 0.000 2.183 308 M HN 0.594 nan 8.290 nan 0.000 0.663 309 N N -0.436 118.328 118.700 0.106 0.000 2.279 309 N HA 0.219 4.957 4.740 -0.003 0.000 0.226 309 N C 0.728 176.297 175.510 0.100 0.000 1.126 309 N CA 0.057 53.198 53.050 0.152 0.000 0.846 309 N CB 0.164 38.814 38.487 0.271 0.000 1.050 309 N HN 0.273 nan 8.380 nan 0.000 0.502 310 E N 0.919 121.114 120.200 -0.008 0.000 2.118 310 E HA 0.007 4.355 4.350 -0.003 0.000 0.195 310 E C -1.644 174.790 176.600 -0.276 0.000 0.992 310 E CA 0.925 57.282 56.400 -0.072 0.000 0.804 310 E CB -1.178 28.538 29.700 0.027 0.000 0.741 310 E HN 0.568 nan 8.360 nan 0.000 0.458 311 P HA 0.237 nan 4.420 nan 0.000 0.286 311 P C -1.061 176.141 177.300 -0.163 0.000 1.261 311 P CA -0.302 62.435 63.100 -0.605 0.000 0.821 311 P CB 1.623 32.300 31.700 -1.706 0.000 1.013 312 A N 3.660 126.439 122.820 -0.068 0.000 2.354 312 A HA 0.586 4.904 4.320 -0.003 0.000 0.269 312 A C 0.092 177.673 177.584 -0.005 0.000 1.109 312 A CA -0.524 51.537 52.037 0.040 0.000 0.800 312 A CB -0.293 18.710 19.000 0.005 0.000 1.045 312 A HN 0.495 nan 8.150 nan 0.000 0.489 313 I N 2.576 123.173 120.570 0.045 0.000 2.468 313 I HA 0.236 4.404 4.170 -0.003 0.000 0.285 313 I C -0.178 175.954 176.117 0.024 0.000 1.039 313 I CA -0.450 60.816 61.300 -0.057 0.000 1.074 313 I CB 1.615 39.612 38.000 -0.005 0.000 1.228 313 I HN 0.637 nan 8.210 nan 0.000 0.436 314 F N 5.173 124.965 119.950 -0.263 0.000 2.146 314 F HA -0.026 4.500 4.527 -0.003 0.000 0.298 314 F C 0.588 176.384 175.800 -0.007 0.000 1.096 314 F CA 0.307 58.186 58.000 -0.202 0.000 1.275 314 F CB -0.494 38.295 39.000 -0.351 0.000 1.008 314 F HN 0.499 nan 8.300 nan 0.000 0.480 315 Y N -4.060 116.283 120.300 0.073 0.000 2.717 315 Y HA 0.444 4.992 4.550 -0.003 0.000 0.345 315 Y C -0.516 175.340 175.900 -0.073 0.000 1.187 315 Y CA -2.132 55.967 58.100 -0.001 0.000 1.128 315 Y CB 0.057 38.518 38.460 0.002 0.000 1.360 315 Y HN -0.146 nan 8.280 nan 0.000 0.467 316 S N -0.074 115.691 115.700 0.109 0.000 2.730 316 S HA 0.482 4.951 4.470 -0.003 0.000 0.284 316 S C 0.504 175.140 174.600 0.060 0.000 1.153 316 S CA -0.067 58.109 58.200 -0.038 0.000 0.995 316 S CB 1.540 64.770 63.200 0.051 0.000 1.058 316 S HN 0.752 nan 8.310 nan 0.000 0.552 317 S N 0.691 116.355 115.700 -0.061 0.000 2.382 317 S HA -0.104 4.364 4.470 -0.003 0.000 0.228 317 S C 1.667 176.287 174.600 0.033 0.000 1.027 317 S CA 1.682 59.880 58.200 -0.004 0.000 0.991 317 S CB -0.615 62.550 63.200 -0.060 0.000 0.823 317 S HN 0.799 nan 8.310 nan 0.000 0.469 318 E N 0.708 120.936 120.200 0.048 0.000 2.150 318 E HA 0.012 4.360 4.350 -0.003 0.000 0.193 318 E C 2.209 178.842 176.600 0.056 0.000 0.985 318 E CA 0.951 57.389 56.400 0.063 0.000 0.814 318 E CB -0.553 29.204 29.700 0.095 0.000 0.752 318 E HN 0.506 nan 8.360 nan 0.000 0.466 319 G N 0.561 109.403 108.800 0.069 0.000 2.394 319 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.215 319 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.215 319 G C 1.496 176.407 174.900 0.018 0.000 1.165 319 G CA 0.454 45.588 45.100 0.056 0.000 0.784 319 G HN 0.185 nan 8.290 nan 0.000 0.535 320 L N 1.533 122.764 121.223 0.013 0.000 1.989 320 L HA 0.094 4.432 4.340 -0.003 0.000 0.211 320 L C 3.116 179.955 176.870 -0.050 0.000 1.071 320 L CA 2.336 57.113 54.840 -0.105 0.000 0.749 320 L CB -0.812 41.166 42.059 -0.136 0.000 0.890 320 L HN 0.236 nan 8.230 nan 0.000 0.431 321 A N -0.685 122.130 122.820 -0.008 0.000 1.892 321 A HA -0.298 4.020 4.320 -0.003 0.000 0.218 321 A C 2.156 179.755 177.584 0.025 0.000 1.188 321 A CA 2.185 54.227 52.037 0.009 0.000 0.631 321 A CB -0.852 18.161 19.000 0.021 0.000 0.822 321 A HN 0.655 nan 8.150 nan 0.000 0.447 322 E N -0.494 119.724 120.200 0.030 0.000 2.118 322 E HA -0.124 4.225 4.350 -0.003 0.000 0.195 322 E C 2.301 178.939 176.600 0.064 0.000 0.992 322 E CA 0.960 57.389 56.400 0.048 0.000 0.804 322 E CB -0.290 29.428 29.700 0.031 0.000 0.741 322 E HN 0.653 nan 8.360 nan 0.000 0.458 323 A N 1.718 124.552 122.820 0.024 0.000 1.873 323 A HA -0.179 4.139 4.320 -0.003 0.000 0.215 323 A C 1.952 179.581 177.584 0.074 0.000 1.186 323 A CA 1.238 53.292 52.037 0.029 0.000 0.616 323 A CB -0.204 18.769 19.000 -0.045 0.000 0.823 323 A HN 0.027 nan 8.150 nan 0.000 0.442 324 K N -0.465 119.953 120.400 0.030 0.000 2.097 324 K HA -0.177 4.142 4.320 -0.003 0.000 0.206 324 K C 2.029 178.670 176.600 0.068 0.000 1.049 324 K CA 1.480 57.788 56.287 0.035 0.000 0.933 324 K CB -0.131 32.371 32.500 0.003 0.000 0.717 324 K HN 0.704 nan 8.250 nan 0.000 0.442 325 E N 0.219 120.467 120.200 0.080 0.000 2.204 325 E HA -0.165 4.183 4.350 -0.003 0.000 0.194 325 E C 1.673 178.345 176.600 0.120 0.000 0.989 325 E CA 0.639 57.089 56.400 0.083 0.000 0.824 325 E CB -0.004 29.743 29.700 0.079 0.000 0.756 325 E HN 0.232 nan 8.360 nan 0.000 0.477 326 F N 0.626 120.590 119.950 0.024 0.000 2.187 326 F HA 0.079 4.604 4.527 -0.003 0.000 0.295 326 F C 2.119 177.964 175.800 0.074 0.000 1.091 326 F CA 1.142 59.166 58.000 0.040 0.000 1.308 326 F CB -0.310 38.699 39.000 0.016 0.000 1.030 326 F HN 0.079 nan 8.300 nan 0.000 0.487 327 A N 0.353 123.305 122.820 0.219 0.000 1.948 327 A HA -0.161 4.157 4.320 -0.003 0.000 0.220 327 A C 2.461 180.118 177.584 0.120 0.000 1.177 327 A CA 1.946 54.089 52.037 0.177 0.000 0.636 327 A CB -1.804 17.274 19.000 0.130 0.000 0.815 327 A HN 0.501 nan 8.150 nan 0.000 0.449 328 G N -0.747 108.084 108.800 0.053 0.000 2.453 328 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.215 328 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.215 328 G C 1.418 176.297 174.900 -0.035 0.000 1.201 328 G CA 0.943 46.049 45.100 0.010 0.000 0.784 328 G HN 0.625 nan 8.290 nan 0.000 0.545 329 E N -0.474 119.670 120.200 -0.094 0.000 2.086 329 E HA -0.213 4.135 4.350 -0.003 0.000 0.200 329 E C 2.126 178.651 176.600 -0.125 0.000 1.012 329 E CA 1.252 57.558 56.400 -0.156 0.000 0.812 329 E CB -0.279 29.241 29.700 -0.300 0.000 0.743 329 E HN 0.424 nan 8.360 nan 0.000 0.453 330 F N 1.194 120.969 119.950 -0.292 0.000 2.102 330 F HA -0.196 4.330 4.527 -0.003 0.000 0.298 330 F C 2.211 177.948 175.800 -0.105 0.000 1.105 330 F CA 1.480 59.366 58.000 -0.190 0.000 1.239 330 F CB -0.607 38.319 39.000 -0.123 0.000 0.991 330 F HN -0.045 nan 8.300 nan 0.000 0.474 331 A N 1.172 123.930 122.820 -0.102 0.000 1.873 331 A HA -0.276 4.043 4.320 -0.003 0.000 0.218 331 A C 2.164 179.618 177.584 -0.217 0.000 1.193 331 A CA 2.388 54.312 52.037 -0.187 0.000 0.629 331 A CB -0.990 17.983 19.000 -0.045 0.000 0.826 331 A HN 0.597 nan 8.150 nan 0.000 0.447 332 K N 0.208 120.520 120.400 -0.147 0.000 2.487 332 K HA 0.015 4.333 4.320 -0.003 0.000 0.192 332 K C -0.232 176.283 176.600 -0.141 0.000 1.027 332 K CA 0.591 56.803 56.287 -0.124 0.000 1.054 332 K CB -0.443 32.008 32.500 -0.081 0.000 0.824 332 K HN 0.411 nan 8.250 nan 0.000 0.510 333 D N 2.305 122.592 120.400 -0.189 0.000 2.342 333 D HA -0.030 4.608 4.640 -0.003 0.000 0.260 333 D C 0.854 177.052 176.300 -0.170 0.000 1.278 333 D CA 0.059 53.961 54.000 -0.164 0.000 0.910 333 D CB 1.230 41.932 40.800 -0.163 0.000 1.079 333 D HN 0.266 nan 8.370 nan 0.000 0.496 334 T N 0.359 114.842 114.554 -0.118 0.000 3.051 334 T HA 0.027 4.375 4.350 -0.003 0.000 0.255 334 T C 1.128 175.775 174.700 -0.088 0.000 1.085 334 T CA 0.173 62.209 62.100 -0.105 0.000 1.109 334 T CB 0.024 68.844 68.868 -0.080 0.000 0.921 334 T HN 0.449 nan 8.240 nan 0.000 0.488 335 E N 1.033 121.189 120.200 -0.074 0.000 2.474 335 E HA 0.362 4.711 4.350 -0.003 0.000 0.195 335 E C 1.355 177.924 176.600 -0.051 0.000 1.039 335 E CA 0.033 56.401 56.400 -0.054 0.000 0.881 335 E CB 0.070 29.748 29.700 -0.037 0.000 0.970 335 E HN 0.605 nan 8.360 nan 0.000 0.486 336 G N 2.312 111.072 108.800 -0.067 0.000 2.153 336 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.252 336 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.252 336 G C 0.809 175.706 174.900 -0.005 0.000 0.994 336 G CA 0.790 45.857 45.100 -0.055 0.000 0.698 336 G HN 0.263 nan 8.290 nan 0.000 0.521 337 K N -0.605 119.794 120.400 -0.000 0.000 2.113 337 K HA 0.011 4.329 4.320 -0.003 0.000 0.208 337 K C 1.186 177.836 176.600 0.083 0.000 1.047 337 K CA 1.225 57.530 56.287 0.031 0.000 0.928 337 K CB 0.071 32.577 32.500 0.009 0.000 0.716 337 K HN 0.550 nan 8.250 nan 0.000 0.446 338 I N 1.824 122.455 120.570 0.101 0.000 2.337 338 I HA 0.050 4.219 4.170 -0.003 0.000 0.285 338 I C 0.154 176.468 176.117 0.328 0.000 1.041 338 I CA -0.681 60.747 61.300 0.213 0.000 1.199 338 I CB 0.632 38.745 38.000 0.189 0.000 1.370 338 I HN 0.201 nan 8.210 nan 0.000 0.470 339 H N 8.039 127.219 119.070 0.183 0.000 2.948 339 H HA 0.022 4.577 4.556 -0.003 0.000 0.351 339 H C -1.647 173.771 175.328 0.149 0.000 1.079 339 H CA -0.505 55.617 56.048 0.125 0.000 1.407 339 H CB 1.507 31.311 29.762 0.070 0.000 1.373 339 H HN 0.336 nan 8.280 nan 0.000 0.605 340 P HA -0.140 nan 4.420 nan 0.000 0.218 340 P C 1.242 178.675 177.300 0.222 0.000 1.149 340 P CA 0.883 64.011 63.100 0.048 0.000 0.817 340 P CB 0.036 31.778 31.700 0.070 0.000 0.785 341 W N 0.396 121.898 121.300 0.338 0.000 2.342 341 W HA -0.026 4.632 4.660 -0.003 0.000 0.297 341 W C 2.499 179.035 176.519 0.029 0.000 1.213 341 W CA 1.059 58.483 57.345 0.132 0.000 1.251 341 W CB -1.739 27.723 29.460 0.002 0.000 1.136 341 W HN -0.028 nan 8.180 nan 0.000 0.526 342 A N -0.689 122.314 122.820 0.306 0.000 1.929 342 A HA -0.164 4.154 4.320 -0.003 0.000 0.216 342 A C 1.961 179.584 177.584 0.064 0.000 1.176 342 A CA 1.864 54.005 52.037 0.173 0.000 0.628 342 A CB -0.748 18.428 19.000 0.294 0.000 0.816 342 A HN 0.149 nan 8.150 nan 0.000 0.444 343 M N -0.140 119.507 119.600 0.079 0.000 2.065 343 M HA -0.201 4.277 4.480 -0.003 0.000 0.259 343 M C 2.209 178.457 176.300 -0.086 0.000 1.069 343 M CA 2.407 57.674 55.300 -0.056 0.000 1.110 343 M CB -0.691 31.565 32.600 -0.573 0.000 1.328 343 M HN 0.563 nan 8.290 nan 0.000 0.405 344 Q N -0.803 118.973 119.800 -0.039 0.000 2.084 344 Q HA -0.157 4.182 4.340 -0.003 0.000 0.202 344 Q C 1.883 177.861 176.000 -0.036 0.000 0.978 344 Q CA 1.888 57.684 55.803 -0.011 0.000 0.844 344 Q CB -0.277 28.501 28.738 0.066 0.000 0.898 344 Q HN 0.659 nan 8.270 nan 0.000 0.426 345 A N 0.644 123.439 122.820 -0.041 0.000 1.972 345 A HA -0.195 4.123 4.320 -0.003 0.000 0.219 345 A C 1.981 179.490 177.584 -0.125 0.000 1.169 345 A CA 1.733 53.724 52.037 -0.077 0.000 0.635 345 A CB -0.398 18.558 19.000 -0.073 0.000 0.810 345 A HN 0.233 nan 8.150 nan 0.000 0.446 346 K N -0.629 119.653 120.400 -0.196 0.000 2.057 346 K HA -0.027 4.292 4.320 -0.003 0.000 0.206 346 K C 1.866 178.382 176.600 -0.139 0.000 1.050 346 K CA 1.457 57.592 56.287 -0.252 0.000 0.935 346 K CB -0.375 31.842 32.500 -0.472 0.000 0.715 346 K HN 0.298 nan 8.250 nan 0.000 0.439 347 M N 1.018 120.558 119.600 -0.099 0.000 2.108 347 M HA -0.151 4.327 4.480 -0.003 0.000 0.261 347 M C 1.730 178.005 176.300 -0.042 0.000 1.066 347 M CA 1.762 57.025 55.300 -0.062 0.000 1.107 347 M CB -0.770 31.802 32.600 -0.046 0.000 1.356 347 M HN 0.137 nan 8.290 nan 0.000 0.406 348 K N -0.569 119.805 120.400 -0.043 0.000 2.155 348 K HA -0.143 4.175 4.320 -0.003 0.000 0.203 348 K C 1.631 178.219 176.600 -0.021 0.000 1.052 348 K CA 1.218 57.490 56.287 -0.025 0.000 0.948 348 K CB -0.198 32.286 32.500 -0.027 0.000 0.728 348 K HN 0.223 nan 8.250 nan 0.000 0.448 349 D N 1.662 122.035 120.400 -0.045 0.000 2.178 349 D HA -0.121 4.518 4.640 -0.003 0.000 0.202 349 D C 1.746 178.035 176.300 -0.018 0.000 0.974 349 D CA 0.732 54.708 54.000 -0.042 0.000 0.841 349 D CB 0.015 40.769 40.800 -0.076 0.000 0.953 349 D HN 0.330 nan 8.370 nan 0.000 0.478 350 I N -1.862 118.703 120.570 -0.008 0.000 3.001 350 I HA 0.031 4.200 4.170 -0.003 0.000 0.268 350 I C 0.040 176.199 176.117 0.070 0.000 1.267 350 I CA 0.099 61.416 61.300 0.029 0.000 1.472 350 I CB -0.130 37.894 38.000 0.039 0.000 1.089 350 I HN -0.270 nan 8.210 nan 0.000 0.468 351 V N 4.212 124.166 119.914 0.066 0.000 2.432 351 V HA 0.195 4.313 4.120 -0.003 0.000 0.271 351 V C 0.267 176.408 176.094 0.079 0.000 1.046 351 V CA -0.322 62.036 62.300 0.097 0.000 0.945 351 V CB 0.285 32.159 31.823 0.085 0.000 0.992 351 V HN 0.587 nan 8.190 nan 0.000 0.471 352 N N 2.135 120.883 118.700 0.081 0.000 2.735 352 N HA -0.173 4.565 4.740 -0.003 0.000 0.248 352 N C 0.444 175.984 175.510 0.050 0.000 1.083 352 N CA 1.185 54.307 53.050 0.121 0.000 0.703 352 N CB -0.861 37.755 38.487 0.214 0.000 1.005 352 N HN 0.777 nan 8.380 nan 0.000 0.550 353 S N 0.643 116.287 115.700 -0.093 0.000 2.481 353 S HA 0.211 4.679 4.470 -0.003 0.000 0.282 353 S C -0.902 173.627 174.600 -0.117 0.000 1.243 353 S CA -1.169 56.986 58.200 -0.076 0.000 1.078 353 S CB 0.922 64.084 63.200 -0.063 0.000 0.916 353 S HN 0.044 nan 8.310 nan 0.000 0.495 354 P HA -0.143 nan 4.420 nan 0.000 0.217 354 P C 1.212 178.515 177.300 0.005 0.000 1.148 354 P CA 0.948 64.104 63.100 0.094 0.000 0.834 354 P CB 0.198 31.917 31.700 0.031 0.000 0.783 355 E N -0.443 119.734 120.200 -0.039 0.000 2.106 355 E HA -0.167 4.182 4.350 -0.003 0.000 0.192 355 E C 1.618 178.176 176.600 -0.071 0.000 0.984 355 E CA 1.242 57.616 56.400 -0.044 0.000 0.806 355 E CB -0.832 28.855 29.700 -0.022 0.000 0.750 355 E HN 0.178 nan 8.360 nan 0.000 0.458 356 D N -0.665 119.662 120.400 -0.122 0.000 2.117 356 D HA -0.172 4.467 4.640 -0.003 0.000 0.197 356 D C 1.396 177.573 176.300 -0.204 0.000 0.987 356 D CA 0.929 54.876 54.000 -0.089 0.000 0.829 356 D CB -0.377 40.377 40.800 -0.077 0.000 0.961 356 D HN 0.331 nan 8.370 nan 0.000 0.460 357 Y N 1.019 121.261 120.300 -0.096 0.000 2.651 357 Y HA -0.040 4.509 4.550 -0.003 0.000 0.296 357 Y C 1.944 177.560 175.900 -0.473 0.000 1.150 357 Y CA 0.547 58.460 58.100 -0.311 0.000 1.348 357 Y CB -0.271 38.076 38.460 -0.189 0.000 0.983 357 Y HN -0.031 nan 8.280 nan 0.000 0.555 358 K N -0.530 119.728 120.400 -0.236 0.000 2.367 358 K HA 0.130 4.449 4.320 -0.003 0.000 0.194 358 K C 1.532 177.941 176.600 -0.319 0.000 1.027 358 K CA 0.072 56.194 56.287 -0.274 0.000 1.075 358 K CB 0.271 32.684 32.500 -0.145 0.000 0.845 358 K HN 0.235 nan 8.250 nan 0.000 0.529 359 R N 0.426 120.740 120.500 -0.312 0.000 2.300 359 R HA 0.106 4.444 4.340 -0.003 0.000 0.199 359 R C -0.003 176.190 176.300 -0.178 0.000 0.920 359 R CA 0.192 56.200 56.100 -0.152 0.000 1.046 359 R CB 0.263 30.582 30.300 0.032 0.000 0.984 359 R HN 0.060 nan 8.270 nan 0.000 0.493 360 F N -2.492 117.145 119.950 -0.520 0.000 2.603 360 F HA 0.582 5.108 4.527 -0.003 0.000 0.317 360 F C -0.910 174.708 175.800 -0.303 0.000 1.066 360 F CA -1.776 56.002 58.000 -0.369 0.000 0.941 360 F CB 0.860 39.452 39.000 -0.681 0.000 1.291 360 F HN -0.300 nan 8.300 nan 0.000 0.472 361 Y N 0.040 120.346 120.300 0.010 0.000 2.562 361 Y HA 0.492 5.040 4.550 -0.003 0.000 0.343 361 Y C -0.304 175.563 175.900 -0.054 0.000 1.025 361 Y CA -1.009 57.069 58.100 -0.038 0.000 1.082 361 Y CB 1.747 40.219 38.460 0.021 0.000 1.264 361 Y HN 0.529 nan 8.280 nan 0.000 0.478 362 H N 1.388 120.640 119.070 0.303 0.000 2.457 362 H HA 0.166 4.721 4.556 -0.003 0.000 0.335 362 H C -0.932 174.522 175.328 0.210 0.000 1.115 362 H CA -0.721 55.476 56.048 0.248 0.000 1.219 362 H CB 1.838 31.703 29.762 0.172 0.000 1.471 362 H HN 0.487 nan 8.280 nan 0.000 0.491 363 N N 3.393 122.271 118.700 0.296 0.000 2.645 363 N HA 0.050 4.788 4.740 -0.003 0.000 0.233 363 N C -1.075 174.537 175.510 0.171 0.000 1.058 363 N CA -0.279 52.888 53.050 0.195 0.000 0.942 363 N CB 0.104 38.675 38.487 0.139 0.000 1.210 363 N HN 0.226 nan 8.380 nan 0.000 0.512 364 V N 4.323 124.342 119.914 0.174 0.000 2.267 364 V HA 0.182 4.301 4.120 -0.003 0.000 0.254 364 V C 0.179 176.323 176.094 0.083 0.000 1.144 364 V CA -0.850 61.536 62.300 0.143 0.000 0.992 364 V CB -0.819 31.133 31.823 0.215 0.000 1.199 364 V HN 0.680 nan 8.190 nan 0.000 0.493 365 N N 4.579 123.315 118.700 0.061 0.000 2.650 365 N HA -0.239 4.499 4.740 -0.003 0.000 0.272 365 N C 1.115 176.645 175.510 0.034 0.000 1.058 365 N CA 1.335 54.406 53.050 0.036 0.000 0.765 365 N CB -0.732 37.763 38.487 0.014 0.000 0.902 365 N HN 1.156 nan 8.380 nan 0.000 0.551 366 G N -0.225 108.600 108.800 0.041 0.000 3.349 366 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.202 366 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.202 366 G C -0.080 174.848 174.900 0.046 0.000 1.588 366 G CA 0.259 45.378 45.100 0.033 0.000 1.198 366 G HN 0.537 nan 8.290 nan 0.000 0.588 367 K N 2.126 122.563 120.400 0.061 0.000 2.276 367 K HA 0.495 4.814 4.320 -0.003 0.000 0.285 367 K C -0.054 176.618 176.600 0.121 0.000 1.062 367 K CA -0.400 55.934 56.287 0.077 0.000 0.918 367 K CB 0.390 32.936 32.500 0.077 0.000 1.055 367 K HN 0.307 nan 8.250 nan 0.000 0.477 368 K N 4.403 124.873 120.400 0.118 0.000 2.322 368 K HA 0.239 4.557 4.320 -0.003 0.000 0.283 368 K C -0.315 176.452 176.600 0.279 0.000 1.042 368 K CA -0.439 55.960 56.287 0.187 0.000 0.958 368 K CB 0.730 33.282 32.500 0.086 0.000 0.984 368 K HN 0.419 nan 8.250 nan 0.000 0.473 369 I N 2.975 123.734 120.570 0.316 0.000 2.436 369 I HA 0.270 4.438 4.170 -0.003 0.000 0.289 369 I C 0.237 176.390 176.117 0.060 0.000 1.010 369 I CA -0.775 60.646 61.300 0.202 0.000 1.098 369 I CB 1.520 39.608 38.000 0.147 0.000 1.266 369 I HN 0.572 nan 8.210 nan 0.000 0.434 370 R N 4.177 124.568 120.500 -0.182 0.000 2.489 370 R HA 0.003 4.341 4.340 -0.003 0.000 0.287 370 R C 1.683 177.735 176.300 -0.413 0.000 1.053 370 R CA 0.049 55.758 56.100 -0.652 0.000 1.036 370 R CB 0.393 30.329 30.300 -0.606 0.000 0.966 370 R HN 0.624 nan 8.270 nan 0.000 0.432 371 H N 4.593 123.291 119.070 -0.620 0.000 2.352 371 H HA -0.198 4.357 4.556 -0.003 0.000 0.299 371 H C 0.892 176.034 175.328 -0.310 0.000 1.097 371 H CA 2.392 58.176 56.048 -0.440 0.000 1.311 371 H CB 0.257 29.414 29.762 -1.007 0.000 1.377 371 H HN 0.835 nan 8.280 nan 0.000 0.504 372 D N 0.861 121.005 120.400 -0.427 0.000 2.221 372 D HA -0.186 4.452 4.640 -0.003 0.000 0.204 372 D C 1.713 177.803 176.300 -0.350 0.000 0.982 372 D CA 0.991 54.774 54.000 -0.362 0.000 0.857 372 D CB -0.392 40.263 40.800 -0.242 0.000 0.934 372 D HN 0.405 nan 8.370 nan 0.000 0.475 373 K N 0.167 120.366 120.400 -0.336 0.000 2.288 373 K HA -0.016 4.303 4.320 -0.003 0.000 0.201 373 K C 1.499 177.837 176.600 -0.438 0.000 1.048 373 K CA 1.009 57.108 56.287 -0.313 0.000 0.956 373 K CB 0.407 32.774 32.500 -0.221 0.000 0.746 373 K HN 0.255 nan 8.250 nan 0.000 0.461 374 V N -2.078 117.532 119.914 -0.507 0.000 2.909 374 V HA 0.196 4.314 4.120 -0.003 0.000 0.362 374 V C 1.041 176.790 176.094 -0.575 0.000 1.356 374 V CA -0.434 61.495 62.300 -0.618 0.000 1.195 374 V CB -0.043 31.305 31.823 -0.792 0.000 1.256 374 V HN 0.125 nan 8.190 nan 0.000 0.567 375 H N 2.614 121.280 119.070 -0.673 0.000 2.319 375 H HA -0.085 4.470 4.556 -0.003 0.000 0.299 375 H C 1.828 176.974 175.328 -0.304 0.000 1.092 375 H CA 2.626 58.267 56.048 -0.680 0.000 1.302 375 H CB 0.106 29.537 29.762 -0.550 0.000 1.373 375 H HN 0.480 nan 8.280 nan 0.000 0.497 376 N N 0.272 118.759 118.700 -0.355 0.000 2.609 376 N HA -0.060 4.679 4.740 -0.003 0.000 0.190 376 N C 1.258 176.667 175.510 -0.168 0.000 1.157 376 N CA 0.544 53.462 53.050 -0.220 0.000 0.918 376 N CB 0.037 38.543 38.487 0.031 0.000 0.978 376 N HN 0.477 nan 8.380 nan 0.000 0.448 377 L N -1.361 119.699 121.223 -0.271 0.000 2.554 377 L HA 0.128 4.466 4.340 -0.003 0.000 0.225 377 L C 1.743 178.549 176.870 -0.107 0.000 1.104 377 L CA -0.045 54.674 54.840 -0.201 0.000 0.866 377 L CB -0.185 41.643 42.059 -0.385 0.000 1.047 377 L HN -0.010 nan 8.230 nan 0.000 0.468 378 F N 1.512 121.347 119.950 -0.192 0.000 2.075 378 F HA -0.148 4.378 4.527 -0.003 0.000 0.297 378 F C 2.277 178.027 175.800 -0.083 0.000 1.113 378 F CA 1.945 59.874 58.000 -0.118 0.000 1.218 378 F CB -0.322 38.669 39.000 -0.014 0.000 0.984 378 F HN 0.002 nan 8.300 nan 0.000 0.472 379 G N -1.038 107.905 108.800 0.240 0.000 2.422 379 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.218 379 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.218 379 G C 1.544 176.542 174.900 0.164 0.000 1.146 379 G CA 0.912 46.134 45.100 0.203 0.000 0.769 379 G HN 0.525 nan 8.290 nan 0.000 0.547 380 Y N 2.265 122.600 120.300 0.059 0.000 2.097 380 Y HA -0.123 4.425 4.550 -0.003 0.000 0.282 380 Y C 2.275 178.120 175.900 -0.093 0.000 1.152 380 Y CA 1.780 59.922 58.100 0.070 0.000 1.136 380 Y CB -0.745 37.815 38.460 0.166 0.000 0.975 380 Y HN 0.210 nan 8.280 nan 0.000 0.498 381 N N 0.110 118.562 118.700 -0.415 0.000 2.494 381 N HA -0.112 4.626 4.740 -0.003 0.000 0.182 381 N C 1.971 177.230 175.510 -0.419 0.000 1.076 381 N CA 1.000 53.703 53.050 -0.578 0.000 0.908 381 N CB -0.159 37.955 38.487 -0.623 0.000 0.967 381 N HN 0.520 nan 8.380 nan 0.000 0.449 382 M N 0.567 119.956 119.600 -0.351 0.000 2.193 382 M HA -0.066 4.413 4.480 -0.003 0.000 0.265 382 M C 1.580 177.823 176.300 -0.095 0.000 1.071 382 M CA 1.249 56.386 55.300 -0.271 0.000 1.140 382 M CB -0.016 32.451 32.600 -0.221 0.000 1.369 382 M HN -0.117 nan 8.290 nan 0.000 0.423 383 T N 0.311 114.846 114.554 -0.032 0.000 2.857 383 T HA -0.105 4.244 4.350 -0.003 0.000 0.266 383 T C 1.775 176.390 174.700 -0.142 0.000 1.048 383 T CA 1.347 63.455 62.100 0.013 0.000 1.139 383 T CB -0.348 68.614 68.868 0.156 0.000 0.874 383 T HN 0.457 nan 8.240 nan 0.000 0.455 384 R N 1.043 121.366 120.500 -0.296 0.000 2.096 384 R HA -0.056 4.282 4.340 -0.003 0.000 0.235 384 R C 2.537 178.587 176.300 -0.417 0.000 1.127 384 R CA 1.378 57.092 56.100 -0.645 0.000 0.968 384 R CB -0.410 29.411 30.300 -0.799 0.000 0.861 384 R HN 0.370 nan 8.270 nan 0.000 0.440 385 A N 0.870 123.503 122.820 -0.312 0.000 1.858 385 A HA -0.131 4.187 4.320 -0.003 0.000 0.216 385 A C 2.397 179.745 177.584 -0.393 0.000 1.190 385 A CA 1.785 53.676 52.037 -0.243 0.000 0.617 385 A CB -0.941 18.013 19.000 -0.077 0.000 0.827 385 A HN 0.538 nan 8.150 nan 0.000 0.443 386 A N -0.543 121.966 122.820 -0.520 0.000 1.883 386 A HA 0.086 4.404 4.320 -0.003 0.000 0.217 386 A C 2.451 179.157 177.584 -1.464 0.000 1.186 386 A CA 2.154 53.471 52.037 -1.199 0.000 0.624 386 A CB -1.515 16.797 19.000 -1.147 0.000 0.822 386 A HN 0.771 nan 8.150 nan 0.000 0.444 387 G N -0.551 107.831 108.800 -0.697 0.000 2.480 387 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.216 387 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.216 387 G C 1.411 176.232 174.900 -0.130 0.000 1.200 387 G CA 1.017 45.978 45.100 -0.232 0.000 0.782 387 G HN 0.638 nan 8.290 nan 0.000 0.554 388 E N 0.525 120.692 120.200 -0.055 0.000 2.160 388 E HA -0.108 4.241 4.350 -0.003 0.000 0.195 388 E C 2.881 179.417 176.600 -0.105 0.000 0.991 388 E CA 0.749 57.145 56.400 -0.007 0.000 0.810 388 E CB -0.186 29.505 29.700 -0.015 0.000 0.742 388 E HN 0.425 nan 8.360 nan 0.000 0.466 389 A N 0.897 123.537 122.820 -0.300 0.000 1.902 389 A HA -0.177 4.142 4.320 -0.003 0.000 0.217 389 A C 1.821 179.311 177.584 -0.157 0.000 1.181 389 A CA 1.148 53.006 52.037 -0.297 0.000 0.623 389 A CB -0.698 18.008 19.000 -0.490 0.000 0.818 389 A HN 0.160 nan 8.150 nan 0.000 0.443 390 F N 0.638 120.497 119.950 -0.151 0.000 2.120 390 F HA -0.178 4.347 4.527 -0.003 0.000 0.300 390 F C 2.395 178.221 175.800 0.043 0.000 1.095 390 F CA 1.447 59.370 58.000 -0.128 0.000 1.249 390 F CB -1.049 37.914 39.000 -0.060 0.000 0.995 390 F HN 0.380 nan 8.300 nan 0.000 0.480 391 E N -0.328 120.020 120.200 0.245 0.000 2.208 391 E HA -0.133 4.215 4.350 -0.003 0.000 0.193 391 E C 2.242 178.916 176.600 0.125 0.000 0.988 391 E CA 0.635 57.149 56.400 0.190 0.000 0.828 391 E CB -0.169 29.622 29.700 0.150 0.000 0.763 391 E HN 0.442 nan 8.360 nan 0.000 0.478 392 R N 0.368 120.916 120.500 0.080 0.000 2.115 392 R HA 0.009 4.348 4.340 -0.003 0.000 0.226 392 R C 2.289 178.632 176.300 0.071 0.000 1.100 392 R CA 0.824 56.956 56.100 0.054 0.000 0.980 392 R CB -0.104 30.204 30.300 0.014 0.000 0.875 392 R HN 0.188 nan 8.270 nan 0.000 0.445 393 I N 0.076 120.702 120.570 0.093 0.000 2.277 393 I HA -0.095 4.073 4.170 -0.003 0.000 0.243 393 I C 0.299 176.509 176.117 0.156 0.000 1.094 393 I CA 0.831 62.195 61.300 0.107 0.000 1.393 393 I CB 0.100 38.159 38.000 0.098 0.000 1.078 393 I HN 0.049 nan 8.210 nan 0.000 0.417 394 D N -0.339 120.198 120.400 0.229 0.000 2.470 394 D HA 0.185 4.824 4.640 -0.003 0.000 0.233 394 D C -2.242 174.205 176.300 0.245 0.000 1.372 394 D CA -1.779 52.361 54.000 0.234 0.000 0.994 394 D CB 1.775 42.740 40.800 0.274 0.000 1.377 394 D HN -0.194 nan 8.370 nan 0.000 0.586 395 P HA 0.033 nan 4.420 nan 0.000 0.222 395 P C 0.786 178.160 177.300 0.123 0.000 1.153 395 P CA 0.718 63.902 63.100 0.140 0.000 0.798 395 P CB 0.510 32.263 31.700 0.089 0.000 0.796 396 E N -0.242 120.028 120.200 0.117 0.000 2.158 396 E HA -0.062 4.286 4.350 -0.003 0.000 0.191 396 E C 1.021 177.711 176.600 0.150 0.000 0.982 396 E CA 0.568 57.038 56.400 0.116 0.000 0.823 396 E CB 0.000 29.768 29.700 0.113 0.000 0.766 396 E HN 0.225 nan 8.360 nan 0.000 0.468 397 K N 1.424 121.888 120.400 0.108 0.000 2.130 397 K HA 0.222 4.541 4.320 -0.003 0.000 0.268 397 K C -0.540 175.977 176.600 -0.139 0.000 0.983 397 K CA -0.411 55.829 56.287 -0.079 0.000 0.893 397 K CB 0.975 33.348 32.500 -0.211 0.000 1.066 397 K HN -0.168 nan 8.250 nan 0.000 0.450 398 R N 2.882 123.245 120.500 -0.229 0.000 2.357 398 R HA 0.241 4.580 4.340 -0.003 0.000 0.296 398 R C -0.805 175.257 176.300 -0.397 0.000 1.052 398 R CA -0.284 55.716 56.100 -0.166 0.000 0.988 398 R CB 0.550 30.773 30.300 -0.129 0.000 1.025 398 R HN 0.393 nan 8.270 nan 0.000 0.469 399 F N 2.020 121.915 119.950 -0.091 0.000 2.458 399 F HA 0.266 4.791 4.527 -0.003 0.000 0.330 399 F C 0.112 175.886 175.800 -0.043 0.000 1.082 399 F CA -1.106 56.790 58.000 -0.174 0.000 0.995 399 F CB 1.108 39.744 39.000 -0.607 0.000 1.170 399 F HN 0.220 nan 8.300 nan 0.000 0.478 400 L N 4.178 125.479 121.223 0.129 0.000 2.418 400 L HA 0.412 4.750 4.340 -0.003 0.000 0.274 400 L C -0.653 176.402 176.870 0.309 0.000 1.135 400 L CA 0.080 55.006 54.840 0.144 0.000 0.870 400 L CB 0.173 42.270 42.059 0.063 0.000 1.154 400 L HN 0.668 nan 8.230 nan 0.000 0.462 401 M N 7.397 127.208 119.600 0.352 0.000 2.224 401 M HA 0.623 5.101 4.480 -0.003 0.000 0.281 401 M C -1.715 174.771 176.300 0.309 0.000 1.025 401 M CA -0.424 55.065 55.300 0.316 0.000 0.954 401 M CB 1.468 34.283 32.600 0.358 0.000 1.639 401 M HN 0.452 nan 8.290 nan 0.000 0.461 402 F N 1.269 121.437 119.950 0.363 0.000 2.662 402 F HA 0.938 5.463 4.527 -0.003 0.000 0.312 402 F C -1.087 175.041 175.800 0.547 0.000 1.113 402 F CA -0.830 57.416 58.000 0.409 0.000 0.951 402 F CB 1.287 40.581 39.000 0.489 0.000 1.344 402 F HN 0.579 nan 8.300 nan 0.000 0.462 403 S N 0.414 116.564 115.700 0.750 0.000 2.627 403 S HA 0.522 4.991 4.470 -0.003 0.000 0.283 403 S C 0.134 174.967 174.600 0.387 0.000 1.127 403 S CA -0.697 57.852 58.200 0.580 0.000 0.863 403 S CB 2.213 65.636 63.200 0.371 0.000 1.121 403 S HN 0.999 nan 8.310 nan 0.000 0.479 404 R N 1.039 121.545 120.500 0.011 0.000 2.048 404 R HA 0.259 4.597 4.340 -0.003 0.000 0.221 404 R C 0.917 177.044 176.300 -0.289 0.000 1.174 404 R CA 0.730 56.414 56.100 -0.693 0.000 0.971 404 R CB -0.661 29.091 30.300 -0.912 0.000 0.863 404 R HN 0.586 nan 8.270 nan 0.000 0.439 405 S N -0.242 115.423 115.700 -0.058 0.000 2.603 405 S HA 0.323 4.792 4.470 -0.003 0.000 0.268 405 S C -0.805 173.874 174.600 0.132 0.000 1.317 405 S CA 0.077 58.313 58.200 0.059 0.000 1.012 405 S CB 0.858 64.118 63.200 0.099 0.000 0.926 405 S HN 0.514 nan 8.310 nan 0.000 0.539 406 S N 2.118 117.924 115.700 0.176 0.000 2.622 406 S HA 0.507 4.975 4.470 -0.003 0.000 0.275 406 S C -1.696 173.161 174.600 0.429 0.000 1.112 406 S CA -0.877 57.507 58.200 0.307 0.000 0.837 406 S CB 0.715 64.043 63.200 0.213 0.000 1.082 406 S HN 0.897 nan 8.310 nan 0.000 0.456 407 Y N 1.064 121.572 120.300 0.348 0.000 2.534 407 Y HA 0.632 5.180 4.550 -0.003 0.000 0.345 407 Y C -0.579 175.473 175.900 0.254 0.000 1.031 407 Y CA -1.201 57.104 58.100 0.341 0.000 1.022 407 Y CB 1.224 39.852 38.460 0.280 0.000 1.292 407 Y HN 0.940 nan 8.280 nan 0.000 0.459 408 I N 5.441 125.944 120.570 -0.111 0.000 2.906 408 I HA 0.069 4.237 4.170 -0.003 0.000 0.301 408 I C 1.093 177.152 176.117 -0.097 0.000 1.221 408 I CA 2.316 63.577 61.300 -0.064 0.000 1.435 408 I CB -0.100 37.780 38.000 -0.200 0.000 1.345 408 I HN 0.996 nan 8.210 nan 0.000 0.558 409 G N 4.848 113.658 108.800 0.018 0.000 2.352 409 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.204 409 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.204 409 G C 0.814 175.553 174.900 -0.269 0.000 1.004 409 G CA 0.198 45.197 45.100 -0.169 0.000 0.648 409 G HN 0.543 nan 8.290 nan 0.000 0.491 410 M N 1.791 121.242 119.600 -0.249 0.000 2.476 410 M HA 0.039 4.517 4.480 -0.003 0.000 0.262 410 M C 2.385 178.764 176.300 0.132 0.000 1.079 410 M CA 1.749 57.145 55.300 0.160 0.000 1.104 410 M CB -0.440 32.394 32.600 0.389 0.000 1.409 410 M HN 0.603 nan 8.290 nan 0.000 0.467 411 H N -0.815 118.036 119.070 -0.365 0.000 2.518 411 H HA -0.082 4.473 4.556 -0.003 0.000 0.289 411 H C 1.393 176.628 175.328 -0.154 0.000 1.051 411 H CA 0.893 56.579 56.048 -0.603 0.000 1.280 411 H CB -0.722 28.309 29.762 -1.219 0.000 1.380 411 H HN 0.439 nan 8.280 nan 0.000 0.566 412 R N -0.160 119.900 120.500 -0.733 0.000 2.189 412 R HA -0.018 4.321 4.340 -0.003 0.000 0.218 412 R C 0.956 177.049 176.300 -0.345 0.000 1.074 412 R CA 1.198 56.942 56.100 -0.593 0.000 0.991 412 R CB 0.055 29.877 30.300 -0.798 0.000 0.883 412 R HN 0.433 nan 8.270 nan 0.000 0.457 413 Y N -1.247 119.052 120.300 -0.003 0.000 2.444 413 Y HA 0.375 4.923 4.550 -0.003 0.000 0.252 413 Y C 1.097 176.978 175.900 -0.031 0.000 1.091 413 Y CA -0.220 57.932 58.100 0.087 0.000 1.276 413 Y CB 1.355 39.853 38.460 0.063 0.000 1.170 413 Y HN 0.020 nan 8.280 nan 0.000 0.517 414 G N -0.735 108.049 108.800 -0.027 0.000 2.495 414 G HA2 0.461 4.419 3.960 -0.003 0.000 0.294 414 G HA3 0.461 4.419 3.960 -0.003 0.000 0.294 414 G C -0.880 173.983 174.900 -0.062 0.000 1.397 414 G CA -0.249 44.554 45.100 -0.494 0.000 0.790 414 G HN 0.176 nan 8.290 nan 0.000 0.486 415 G N -1.282 107.576 108.800 0.096 0.000 2.568 415 G HA2 0.825 4.784 3.960 -0.003 0.000 0.293 415 G HA3 0.825 4.784 3.960 -0.003 0.000 0.293 415 G C -0.215 175.022 174.900 0.562 0.000 1.347 415 G CA -0.261 45.152 45.100 0.522 0.000 1.039 415 G HN 1.507 nan 8.290 nan 0.000 0.523 416 I N -3.448 117.390 120.570 0.445 0.000 2.994 416 I HA 0.773 4.941 4.170 -0.003 0.000 0.306 416 I C -1.253 175.002 176.117 0.231 0.000 1.195 416 I CA -1.466 60.057 61.300 0.373 0.000 1.001 416 I CB 2.405 40.472 38.000 0.111 0.000 1.244 416 I HN 0.766 nan 8.210 nan 0.000 0.437 417 W N 4.443 125.773 121.300 0.050 0.000 2.647 417 W HA 0.706 5.364 4.660 -0.003 0.000 0.353 417 W C -0.343 176.154 176.519 -0.037 0.000 1.080 417 W CA -1.353 55.933 57.345 -0.097 0.000 1.208 417 W CB 1.339 30.724 29.460 -0.125 0.000 1.396 417 W HN 0.463 nan 8.180 nan 0.000 0.573 418 M N 3.877 123.406 119.600 -0.119 0.000 2.633 418 M HA 0.245 4.724 4.480 -0.003 0.000 0.226 418 M C 1.104 177.250 176.300 -0.256 0.000 1.137 418 M CA 1.152 56.342 55.300 -0.183 0.000 1.020 418 M CB -0.787 31.799 32.600 -0.023 0.000 1.675 418 M HN 0.961 nan 8.290 nan 0.000 0.500 419 G N 0.767 109.124 108.800 -0.739 0.000 2.512 419 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.240 419 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.240 419 G C -0.782 174.158 174.900 0.066 0.000 1.246 419 G CA -0.494 44.221 45.100 -0.641 0.000 0.919 419 G HN 0.422 nan 8.290 nan 0.000 0.577 420 D N 2.719 123.155 120.400 0.062 0.000 2.608 420 D HA 0.258 4.896 4.640 -0.003 0.000 0.224 420 D C 1.318 177.553 176.300 -0.108 0.000 1.123 420 D CA 0.251 54.168 54.000 -0.139 0.000 1.030 420 D CB -0.608 40.112 40.800 -0.133 0.000 1.093 420 D HN 0.615 nan 8.370 nan 0.000 0.497 421 N N 0.456 119.216 118.700 0.100 0.000 2.294 421 N HA 0.141 4.879 4.740 -0.003 0.000 0.275 421 N C -0.013 175.562 175.510 0.108 0.000 1.291 421 N CA -0.059 53.057 53.050 0.110 0.000 0.933 421 N CB 0.963 39.579 38.487 0.215 0.000 1.096 421 N HN -0.017 nan 8.380 nan 0.000 0.525 422 K N -1.702 118.784 120.400 0.143 0.000 2.477 422 K HA 0.322 4.640 4.320 -0.003 0.000 0.255 422 K C -1.032 175.368 176.600 -0.332 0.000 0.952 422 K CA -0.733 55.292 56.287 -0.437 0.000 0.826 422 K CB 1.873 33.497 32.500 -1.461 0.000 1.331 422 K HN 0.462 nan 8.250 nan 0.000 0.437 423 S N 2.150 117.713 115.700 -0.228 0.000 4.027 423 S HA 0.056 4.525 4.470 -0.003 0.000 0.188 423 S C -1.034 173.700 174.600 0.225 0.000 1.230 423 S CA -0.052 58.147 58.200 -0.002 0.000 0.920 423 S CB -0.489 62.719 63.200 0.014 0.000 1.577 423 S HN 0.236 nan 8.310 nan 0.000 0.445 424 W N -0.215 121.121 121.300 0.059 0.000 2.736 424 W HA 0.377 5.035 4.660 -0.002 0.000 0.335 424 W C 0.241 176.811 176.519 0.086 0.000 1.059 424 W CA -2.549 54.824 57.345 0.046 0.000 1.226 424 W CB 0.077 29.465 29.460 -0.119 0.000 1.416 424 W HN 0.485 nan 8.180 nan 0.000 0.505 425 W N 0.997 122.497 121.300 0.332 0.000 2.342 425 W HA -0.248 4.411 4.660 -0.002 0.000 0.297 425 W C 2.493 179.142 176.519 0.217 0.000 1.213 425 W CA 2.715 60.196 57.345 0.226 0.000 1.251 425 W CB -0.983 28.580 29.460 0.172 0.000 1.136 425 W HN 0.342 nan 8.180 nan 0.000 0.526 426 S N -1.673 114.293 115.700 0.444 0.000 2.442 426 S HA -0.226 4.243 4.470 -0.003 0.000 0.236 426 S C 1.351 176.182 174.600 0.385 0.000 1.007 426 S CA 1.534 59.943 58.200 0.347 0.000 0.965 426 S CB -1.016 62.376 63.200 0.318 0.000 0.773 426 S HN 0.499 nan 8.310 nan 0.000 0.504 427 H N 0.391 119.636 119.070 0.291 0.000 2.529 427 H HA 0.252 4.807 4.556 -0.003 0.000 0.277 427 H C 1.780 177.144 175.328 0.059 0.000 0.999 427 H CA 0.734 56.922 56.048 0.233 0.000 1.256 427 H CB -0.034 29.917 29.762 0.315 0.000 1.402 427 H HN 0.392 nan 8.280 nan 0.000 0.566 428 I N 0.351 120.870 120.570 -0.085 0.000 2.179 428 I HA -0.275 3.894 4.170 -0.003 0.000 0.242 428 I C 2.316 178.316 176.117 -0.195 0.000 1.088 428 I CA 0.812 61.846 61.300 -0.443 0.000 1.357 428 I CB -0.061 37.647 38.000 -0.486 0.000 1.051 428 I HN 0.212 nan 8.210 nan 0.000 0.409 429 L N 0.429 121.548 121.223 -0.174 0.000 2.083 429 L HA -0.186 4.152 4.340 -0.003 0.000 0.209 429 L C 2.217 179.002 176.870 -0.141 0.000 1.083 429 L CA 1.595 56.263 54.840 -0.288 0.000 0.752 429 L CB -0.614 41.161 42.059 -0.473 0.000 0.899 429 L HN 0.162 nan 8.230 nan 0.000 0.433 430 L N -0.075 121.130 121.223 -0.030 0.000 2.046 430 L HA -0.249 4.090 4.340 -0.003 0.000 0.208 430 L C 2.251 179.093 176.870 -0.046 0.000 1.077 430 L CA 2.185 57.014 54.840 -0.017 0.000 0.747 430 L CB -1.071 40.998 42.059 0.018 0.000 0.896 430 L HN 0.601 nan 8.230 nan 0.000 0.432 431 N N -0.942 117.746 118.700 -0.020 0.000 2.244 431 N HA -0.199 4.539 4.740 -0.003 0.000 0.183 431 N C 1.959 177.426 175.510 -0.072 0.000 1.016 431 N CA 0.898 53.945 53.050 -0.005 0.000 0.866 431 N CB -0.065 38.483 38.487 0.102 0.000 0.980 431 N HN 0.444 nan 8.380 nan 0.000 0.430 432 L N 1.616 122.772 121.223 -0.112 0.000 2.005 432 L HA -0.089 4.249 4.340 -0.003 0.000 0.207 432 L C 1.799 178.555 176.870 -0.190 0.000 1.072 432 L CA 1.758 56.494 54.840 -0.174 0.000 0.744 432 L CB -0.740 41.221 42.059 -0.164 0.000 0.895 432 L HN 0.169 nan 8.230 nan 0.000 0.433 433 K N -0.820 119.494 120.400 -0.143 0.000 2.283 433 K HA -0.141 4.177 4.320 -0.003 0.000 0.202 433 K C 1.997 178.533 176.600 -0.107 0.000 1.048 433 K CA 1.191 57.406 56.287 -0.120 0.000 0.948 433 K CB -0.026 32.419 32.500 -0.092 0.000 0.742 433 K HN 0.345 nan 8.250 nan 0.000 0.458 434 M N 0.424 119.965 119.600 -0.098 0.000 2.349 434 M HA -0.060 4.418 4.480 -0.003 0.000 0.266 434 M C 1.703 177.966 176.300 -0.062 0.000 1.076 434 M CA 0.959 56.215 55.300 -0.073 0.000 1.126 434 M CB -0.037 32.527 32.600 -0.061 0.000 1.392 434 M HN 0.095 nan 8.290 nan 0.000 0.440 435 L N 0.161 121.317 121.223 -0.112 0.000 1.971 435 L HA -0.215 4.124 4.340 -0.003 0.000 0.215 435 L C -0.537 176.339 176.870 0.011 0.000 1.072 435 L CA 1.806 56.590 54.840 -0.094 0.000 0.758 435 L CB -2.355 39.432 42.059 -0.454 0.000 0.889 435 L HN 0.172 nan 8.230 nan 0.000 0.433 436 P HA -0.112 nan 4.420 nan 0.000 0.215 436 P C 1.728 179.010 177.300 -0.030 0.000 1.157 436 P CA 1.502 64.569 63.100 -0.055 0.000 0.868 436 P CB 0.016 31.612 31.700 -0.174 0.000 0.788 437 S N -0.354 115.326 115.700 -0.033 0.000 2.356 437 S HA -0.100 4.368 4.470 -0.003 0.000 0.223 437 S C 1.935 176.569 174.600 0.057 0.000 1.032 437 S CA 1.105 59.300 58.200 -0.009 0.000 1.005 437 S CB -1.263 61.913 63.200 -0.040 0.000 0.867 437 S HN 0.096 nan 8.310 nan 0.000 0.449 438 L N 1.881 123.148 121.223 0.074 0.000 2.083 438 L HA -0.134 4.205 4.340 -0.003 0.000 0.209 438 L C 2.356 179.341 176.870 0.191 0.000 1.083 438 L CA 0.948 55.865 54.840 0.129 0.000 0.752 438 L CB -0.598 41.525 42.059 0.107 0.000 0.899 438 L HN 0.378 nan 8.230 nan 0.000 0.433 439 N N 0.027 118.827 118.700 0.166 0.000 2.149 439 N HA -0.188 4.551 4.740 -0.003 0.000 0.188 439 N C 1.831 177.425 175.510 0.139 0.000 1.019 439 N CA 1.508 54.654 53.050 0.160 0.000 0.857 439 N CB -0.113 38.484 38.487 0.185 0.000 0.997 439 N HN 0.415 nan 8.380 nan 0.000 0.426 440 M N -0.311 119.384 119.600 0.158 0.000 2.374 440 M HA -0.060 4.418 4.480 -0.003 0.000 0.264 440 M C 1.438 177.925 176.300 0.312 0.000 1.067 440 M CA 0.780 56.227 55.300 0.246 0.000 1.103 440 M CB -0.014 32.714 32.600 0.213 0.000 1.402 440 M HN 0.127 nan 8.290 nan 0.000 0.444 441 C N 0.574 120.001 119.300 0.213 0.000 2.688 441 C HA 0.464 4.922 4.460 -0.003 0.000 0.297 441 C C 1.753 176.609 174.990 -0.223 0.000 1.308 441 C CA 0.159 59.270 59.018 0.154 0.000 1.726 441 C CB -1.006 26.843 27.740 0.182 0.000 1.982 441 C HN 0.873 nan 8.230 nan 0.000 0.604 442 G N 0.746 109.393 108.800 -0.255 0.000 2.241 442 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.244 442 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.244 442 G C -0.038 174.664 174.900 -0.329 0.000 0.998 442 G CA -0.331 44.444 45.100 -0.542 0.000 0.621 442 G HN 0.466 nan 8.290 nan 0.000 0.519 443 F N 1.399 121.318 119.950 -0.053 0.000 2.423 443 F HA 0.662 5.187 4.527 -0.003 0.000 0.356 443 F C 1.673 177.534 175.800 0.103 0.000 1.170 443 F CA -0.146 57.895 58.000 0.068 0.000 1.163 443 F CB 0.886 39.899 39.000 0.022 0.000 1.318 443 F HN 0.006 nan 8.300 nan 0.000 0.569 444 M N 1.345 121.100 119.600 0.257 0.000 2.552 444 M HA 0.011 4.489 4.480 -0.003 0.000 0.264 444 M C 0.212 176.721 176.300 0.347 0.000 1.159 444 M CA 0.391 55.810 55.300 0.198 0.000 1.176 444 M CB 0.269 32.807 32.600 -0.105 0.000 1.327 444 M HN 0.365 nan 8.290 nan 0.000 0.481 445 Y N 3.067 123.600 120.300 0.389 0.000 2.620 445 Y HA 0.162 4.711 4.550 -0.003 0.000 0.352 445 Y C -0.241 175.740 175.900 0.134 0.000 1.140 445 Y CA -0.177 58.056 58.100 0.222 0.000 1.529 445 Y CB -0.295 38.328 38.460 0.271 0.000 1.321 445 Y HN 0.044 nan 8.280 nan 0.000 0.501 446 T N 1.522 115.930 114.554 -0.243 0.000 2.916 446 T HA 0.901 5.249 4.350 -0.003 0.000 0.305 446 T C -0.186 174.355 174.700 -0.266 0.000 1.119 446 T CA -0.507 61.480 62.100 -0.189 0.000 1.008 446 T CB 1.797 70.677 68.868 0.021 0.000 1.129 446 T HN 0.688 nan 8.240 nan 0.000 0.480 447 G N -0.284 108.384 108.800 -0.219 0.000 2.645 447 G HA2 0.827 4.785 3.960 -0.003 0.000 0.292 447 G HA3 0.827 4.785 3.960 -0.003 0.000 0.292 447 G C -1.592 173.309 174.900 0.002 0.000 1.415 447 G CA -0.509 44.520 45.100 -0.119 0.000 0.785 447 G HN 1.131 nan 8.290 nan 0.000 0.483 448 A N -0.429 122.436 122.820 0.074 0.000 2.384 448 A HA 0.705 5.023 4.320 -0.003 0.000 0.312 448 A C -1.015 176.644 177.584 0.125 0.000 1.113 448 A CA -0.612 51.520 52.037 0.159 0.000 0.779 448 A CB 1.310 20.442 19.000 0.219 0.000 1.307 448 A HN 0.437 nan 8.150 nan 0.000 0.436 449 D N 1.774 122.264 120.400 0.150 0.000 2.368 449 D HA 0.263 4.901 4.640 -0.003 0.000 0.268 449 D C -0.091 176.086 176.300 -0.204 0.000 1.298 449 D CA 0.852 54.884 54.000 0.054 0.000 0.938 449 D CB 0.000 40.924 40.800 0.206 0.000 1.101 449 D HN 0.369 nan 8.370 nan 0.000 0.509 450 L N 1.515 122.620 121.223 -0.197 0.000 2.380 450 L HA 0.346 4.684 4.340 -0.003 0.000 0.273 450 L C 1.780 178.335 176.870 -0.525 0.000 1.138 450 L CA -0.088 54.510 54.840 -0.404 0.000 0.832 450 L CB 0.867 42.973 42.059 0.079 0.000 1.124 450 L HN 0.658 nan 8.230 nan 0.000 0.454 451 G N 1.717 109.919 108.800 -0.996 0.000 2.234 451 G HA2 -0.065 3.894 3.960 -0.003 0.000 0.235 451 G HA3 -0.065 3.894 3.960 -0.003 0.000 0.235 451 G C 0.553 175.149 174.900 -0.506 0.000 0.997 451 G CA -0.093 44.722 45.100 -0.475 0.000 0.623 451 G HN 1.529 nan 8.290 nan 0.000 0.514 452 G N -1.324 107.042 108.800 -0.722 0.000 3.190 452 G HA2 0.189 4.147 3.960 -0.003 0.000 0.686 452 G HA3 0.189 4.147 3.960 -0.003 0.000 0.686 452 G C 0.192 175.012 174.900 -0.134 0.000 1.033 452 G CA 0.249 45.162 45.100 -0.313 0.000 0.797 452 G HN 1.563 nan 8.290 nan 0.000 0.567 453 F N 2.763 122.625 119.950 -0.146 0.000 2.039 453 F HA 0.292 4.818 4.527 -0.003 0.000 0.294 453 F C 1.927 177.656 175.800 -0.118 0.000 1.130 453 F CA 2.395 60.324 58.000 -0.118 0.000 1.189 453 F CB -0.378 38.620 39.000 -0.004 0.000 0.983 453 F HN 0.850 nan 8.300 nan 0.000 0.471 454 G N 0.348 109.110 108.800 -0.063 0.000 2.507 454 G HA2 0.418 4.377 3.960 -0.003 0.000 0.271 454 G HA3 0.418 4.377 3.960 -0.003 0.000 0.271 454 G C -1.089 173.716 174.900 -0.159 0.000 1.189 454 G CA 0.163 45.162 45.100 -0.167 0.000 0.859 454 G HN 0.475 nan 8.290 nan 0.000 0.542 455 D N -0.863 119.471 120.400 -0.109 0.000 4.658 455 D HA -0.153 4.485 4.640 -0.003 0.000 0.304 455 D C -0.875 175.409 176.300 -0.027 0.000 2.363 455 D CA 0.710 54.699 54.000 -0.018 0.000 1.179 455 D CB -0.270 40.583 40.800 0.089 0.000 1.091 455 D HN 0.446 nan 8.370 nan 0.000 1.274 456 D N 0.122 120.546 120.400 0.040 0.000 2.193 456 D HA 0.388 5.027 4.640 -0.003 0.000 0.244 456 D C 0.133 176.487 176.300 0.089 0.000 1.064 456 D CA -0.061 53.968 54.000 0.048 0.000 0.845 456 D CB 1.662 42.500 40.800 0.063 0.000 1.148 456 D HN 0.190 nan 8.370 nan 0.000 0.464 457 T N 0.270 114.876 114.554 0.086 0.000 2.881 457 T HA 0.528 4.876 4.350 -0.003 0.000 0.278 457 T C 0.120 174.913 174.700 0.154 0.000 0.982 457 T CA -0.292 61.867 62.100 0.097 0.000 0.989 457 T CB 0.920 69.819 68.868 0.051 0.000 1.058 457 T HN 0.507 nan 8.240 nan 0.000 0.529 458 T N -0.184 114.448 114.554 0.131 0.000 2.940 458 T HA 0.451 4.799 4.350 -0.003 0.000 0.288 458 T C 1.226 175.916 174.700 -0.016 0.000 1.045 458 T CA -0.945 61.245 62.100 0.150 0.000 1.018 458 T CB 1.382 70.375 68.868 0.208 0.000 1.151 458 T HN 0.601 nan 8.240 nan 0.000 0.529 459 R N 0.604 121.079 120.500 -0.042 0.000 2.094 459 R HA -0.170 4.168 4.340 -0.003 0.000 0.239 459 R C 1.902 178.136 176.300 -0.110 0.000 1.137 459 R CA 2.626 58.583 56.100 -0.237 0.000 0.943 459 R CB -0.622 29.688 30.300 0.016 0.000 0.850 459 R HN 0.891 nan 8.270 nan 0.000 0.433 460 D N 0.426 120.859 120.400 0.054 0.000 2.144 460 D HA -0.195 4.443 4.640 -0.003 0.000 0.200 460 D C 2.026 178.399 176.300 0.122 0.000 0.978 460 D CA 0.702 54.786 54.000 0.140 0.000 0.833 460 D CB -0.557 40.419 40.800 0.294 0.000 0.961 460 D HN 0.269 nan 8.370 nan 0.000 0.470 461 L N 0.237 121.486 121.223 0.043 0.000 2.017 461 L HA -0.069 4.270 4.340 -0.003 0.000 0.208 461 L C 2.335 179.108 176.870 -0.161 0.000 1.073 461 L CA 1.215 55.791 54.840 -0.440 0.000 0.745 461 L CB -0.914 40.872 42.059 -0.455 0.000 0.894 461 L HN 0.082 nan 8.230 nan 0.000 0.432 462 L N -0.870 120.314 121.223 -0.066 0.000 2.042 462 L HA -0.198 4.140 4.340 -0.003 0.000 0.210 462 L C 2.317 179.224 176.870 0.060 0.000 1.076 462 L CA 1.853 56.707 54.840 0.023 0.000 0.749 462 L CB -0.623 41.422 42.059 -0.023 0.000 0.893 462 L HN 0.309 nan 8.230 nan 0.000 0.432 463 L N -0.905 120.268 121.223 -0.082 0.000 2.046 463 L HA -0.171 4.168 4.340 -0.003 0.000 0.208 463 L C 2.719 179.571 176.870 -0.029 0.000 1.077 463 L CA 0.965 55.702 54.840 -0.171 0.000 0.747 463 L CB -0.595 41.248 42.059 -0.359 0.000 0.896 463 L HN 0.201 nan 8.230 nan 0.000 0.432 464 R N -0.903 119.597 120.500 -0.001 0.000 2.148 464 R HA -0.099 4.239 4.340 -0.003 0.000 0.227 464 R C 2.167 178.483 176.300 0.027 0.000 1.103 464 R CA 1.115 57.236 56.100 0.036 0.000 0.983 464 R CB -0.692 29.653 30.300 0.075 0.000 0.874 464 R HN 0.259 nan 8.270 nan 0.000 0.451 465 F N 1.122 121.040 119.950 -0.054 0.000 2.113 465 F HA -0.070 4.456 4.527 -0.003 0.000 0.297 465 F C 2.327 178.164 175.800 0.062 0.000 1.103 465 F CA 1.095 59.096 58.000 0.003 0.000 1.248 465 F CB -0.453 38.535 39.000 -0.020 0.000 0.999 465 F HN -0.129 nan 8.300 nan 0.000 0.475 466 L N -0.625 120.759 121.223 0.268 0.000 2.081 466 L HA -0.270 4.069 4.340 -0.003 0.000 0.212 466 L C 2.568 179.519 176.870 0.134 0.000 1.080 466 L CA 1.280 56.230 54.840 0.182 0.000 0.754 466 L CB -1.066 41.049 42.059 0.093 0.000 0.893 466 L HN 0.150 nan 8.230 nan 0.000 0.433 467 A N -0.540 122.352 122.820 0.119 0.000 2.066 467 A HA -0.139 4.179 4.320 -0.003 0.000 0.218 467 A C 2.127 179.864 177.584 0.255 0.000 1.157 467 A CA 1.173 53.293 52.037 0.138 0.000 0.670 467 A CB -0.336 18.742 19.000 0.131 0.000 0.804 467 A HN 0.344 nan 8.150 nan 0.000 0.453 468 L N -0.336 121.030 121.223 0.238 0.000 2.102 468 L HA 0.199 4.537 4.340 -0.003 0.000 0.202 468 L C 2.301 179.373 176.870 0.337 0.000 1.076 468 L CA 2.203 57.224 54.840 0.302 0.000 0.761 468 L CB -1.279 40.872 42.059 0.154 0.000 0.921 468 L HN 0.236 nan 8.230 nan 0.000 0.444 469 G N -0.420 108.535 108.800 0.259 0.000 2.475 469 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.220 469 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.220 469 G C 1.584 176.577 174.900 0.154 0.000 1.125 469 G CA 1.176 46.412 45.100 0.227 0.000 0.755 469 G HN 0.341 nan 8.290 nan 0.000 0.565 470 V N -0.029 119.912 119.914 0.045 0.000 2.363 470 V HA -0.229 3.889 4.120 -0.003 0.000 0.254 470 V C 2.311 178.238 176.094 -0.279 0.000 1.074 470 V CA 1.941 64.108 62.300 -0.221 0.000 1.069 470 V CB -0.487 30.996 31.823 -0.566 0.000 0.659 470 V HN 0.434 nan 8.190 nan 0.000 0.455 471 F N -0.398 119.699 119.950 0.245 0.000 2.731 471 F HA 0.142 4.668 4.527 -0.003 0.000 0.298 471 F C 1.414 177.500 175.800 0.476 0.000 1.106 471 F CA 0.321 58.539 58.000 0.363 0.000 1.329 471 F CB -0.306 38.953 39.000 0.431 0.000 1.100 471 F HN 0.125 nan 8.300 nan 0.000 0.592 472 T N -1.625 113.214 114.554 0.475 0.000 2.771 472 T HA 0.235 4.583 4.350 -0.003 0.000 0.291 472 T C -1.922 172.771 174.700 -0.012 0.000 0.954 472 T CA -2.096 60.210 62.100 0.343 0.000 1.045 472 T CB 1.651 70.649 68.868 0.217 0.000 0.917 472 T HN -0.197 nan 8.240 nan 0.000 0.484 473 P HA -0.072 nan 4.420 nan 0.000 0.216 473 P C 0.466 177.256 177.300 -0.849 0.000 1.154 473 P CA 0.469 63.133 63.100 -0.727 0.000 0.865 473 P CB 0.016 31.251 31.700 -0.775 0.000 0.789 474 L N -0.196 120.462 121.223 -0.941 0.000 2.283 474 L HA 0.325 4.663 4.340 -0.003 0.000 0.287 474 L C -0.206 176.469 176.870 -0.325 0.000 1.073 474 L CA 0.047 54.428 54.840 -0.765 0.000 0.822 474 L CB -0.207 41.261 42.059 -0.983 0.000 1.186 474 L HN -0.134 nan 8.230 nan 0.000 0.436 475 M N 6.933 126.429 119.600 -0.174 0.000 2.023 475 M HA 0.450 4.928 4.480 -0.003 0.000 0.325 475 M C -1.138 175.123 176.300 -0.065 0.000 0.963 475 M CA -0.427 54.875 55.300 0.002 0.000 0.928 475 M CB 0.282 32.977 32.600 0.158 0.000 1.429 475 M HN 0.751 nan 8.290 nan 0.000 0.404 476 R N 2.904 123.334 120.500 -0.116 0.000 2.574 476 R HA 0.308 4.646 4.340 -0.003 0.000 0.288 476 R C -1.712 174.509 176.300 -0.131 0.000 1.004 476 R CA -0.540 55.385 56.100 -0.292 0.000 0.895 476 R CB 1.513 31.524 30.300 -0.482 0.000 1.191 476 R HN 0.568 nan 8.270 nan 0.000 0.444 477 D N 2.594 122.927 120.400 -0.111 0.000 2.359 477 D HA 0.176 4.815 4.640 -0.003 0.000 0.230 477 D C -1.416 174.915 176.300 0.051 0.000 1.118 477 D CA 0.056 54.104 54.000 0.080 0.000 0.844 477 D CB 0.648 41.645 40.800 0.329 0.000 1.059 477 D HN 0.523 nan 8.370 nan 0.000 0.493 478 H N 1.744 120.762 119.070 -0.087 0.000 2.768 478 H HA 0.769 5.323 4.556 -0.003 0.000 0.371 478 H C -1.637 173.700 175.328 0.015 0.000 1.151 478 H CA -0.671 55.345 56.048 -0.052 0.000 1.165 478 H CB 1.773 31.476 29.762 -0.097 0.000 1.722 478 H HN 0.367 nan 8.280 nan 0.000 0.543 479 A N 2.390 124.896 122.820 -0.523 0.000 2.549 479 A HA 0.771 5.089 4.320 -0.003 0.000 0.297 479 A C -0.899 176.201 177.584 -0.806 0.000 1.061 479 A CA -0.220 51.488 52.037 -0.549 0.000 0.690 479 A CB 1.062 19.879 19.000 -0.305 0.000 1.287 479 A HN 0.952 nan 8.150 nan 0.000 0.402 480 A N 0.310 122.504 122.820 -1.043 0.000 2.296 480 A HA 0.569 4.887 4.320 -0.003 0.000 0.264 480 A C 0.372 177.691 177.584 -0.442 0.000 1.097 480 A CA -0.093 51.377 52.037 -0.945 0.000 0.811 480 A CB 0.051 18.433 19.000 -1.031 0.000 1.072 480 A HN 0.903 nan 8.150 nan 0.000 0.495 481 E N -0.329 119.653 120.200 -0.363 0.000 2.351 481 E HA 0.364 4.713 4.350 -0.003 0.000 0.266 481 E C 1.066 177.492 176.600 -0.291 0.000 1.031 481 E CA 0.909 57.032 56.400 -0.460 0.000 0.911 481 E CB -0.105 29.100 29.700 -0.825 0.000 0.986 481 E HN 1.379 nan 8.360 nan 0.000 0.446 482 G N 3.244 111.904 108.800 -0.234 0.000 2.176 482 G HA2 -0.311 3.648 3.960 -0.003 0.000 0.253 482 G HA3 -0.311 3.648 3.960 -0.003 0.000 0.253 482 G C 0.391 175.209 174.900 -0.136 0.000 0.979 482 G CA 0.414 45.419 45.100 -0.157 0.000 0.641 482 G HN 0.759 nan 8.290 nan 0.000 0.530 483 T N -1.553 112.896 114.554 -0.175 0.000 2.813 483 T HA 0.525 4.874 4.350 -0.003 0.000 0.297 483 T C 0.710 175.344 174.700 -0.109 0.000 1.036 483 T CA 0.213 62.225 62.100 -0.147 0.000 1.044 483 T CB 1.561 70.302 68.868 -0.212 0.000 0.993 483 T HN 0.659 nan 8.240 nan 0.000 0.535 484 R N 0.967 121.427 120.500 -0.066 0.000 2.698 484 R HA -0.014 4.324 4.340 -0.003 0.000 0.266 484 R C 0.021 176.278 176.300 -0.072 0.000 1.026 484 R CA -0.097 55.974 56.100 -0.048 0.000 1.102 484 R CB 0.236 30.543 30.300 0.012 0.000 0.978 484 R HN 0.677 nan 8.270 nan 0.000 0.436 485 E N 3.352 123.484 120.200 -0.113 0.000 2.366 485 E HA -0.092 4.256 4.350 -0.003 0.000 0.266 485 E C -0.005 176.505 176.600 -0.150 0.000 1.015 485 E CA 0.347 56.658 56.400 -0.149 0.000 0.906 485 E CB 0.937 30.520 29.700 -0.195 0.000 0.979 485 E HN 0.597 nan 8.360 nan 0.000 0.443 486 Q N 1.004 120.780 119.800 -0.041 0.000 2.155 486 Q HA 0.184 4.522 4.340 -0.003 0.000 0.220 486 Q C -0.590 175.487 176.000 0.128 0.000 0.819 486 Q CA -0.333 55.571 55.803 0.168 0.000 1.032 486 Q CB 0.220 29.069 28.738 0.186 0.000 1.151 486 Q HN 0.231 nan 8.270 nan 0.000 0.487 487 E N 0.635 120.767 120.200 -0.113 0.000 2.452 487 E HA -0.019 4.330 4.350 -0.003 0.000 0.261 487 E C 0.418 176.764 176.600 -0.423 0.000 0.987 487 E CA 0.041 56.283 56.400 -0.263 0.000 0.926 487 E CB 0.641 29.874 29.700 -0.779 0.000 0.934 487 E HN 0.251 nan 8.360 nan 0.000 0.452 488 C N 2.266 121.367 119.300 -0.331 0.000 2.403 488 C HA -0.188 4.271 4.460 -0.003 0.000 0.282 488 C C 1.946 176.526 174.990 -0.684 0.000 1.297 488 C CA 0.970 59.614 59.018 -0.623 0.000 1.785 488 C CB -1.417 26.105 27.740 -0.364 0.000 1.963 488 C HN 0.872 nan 8.230 nan 0.000 0.507 489 Y N -0.659 119.360 120.300 -0.470 0.000 2.529 489 Y HA 0.174 4.723 4.550 -0.003 0.000 0.290 489 Y C 1.853 177.569 175.900 -0.307 0.000 1.177 489 Y CA 0.255 58.133 58.100 -0.371 0.000 1.305 489 Y CB -0.791 37.451 38.460 -0.363 0.000 1.047 489 Y HN 0.218 nan 8.280 nan 0.000 0.522 490 Q N 0.994 120.482 119.800 -0.520 0.000 2.225 490 Q HA 0.232 4.570 4.340 -0.003 0.000 0.222 490 Q C -1.391 174.065 176.000 -0.908 0.000 0.887 490 Q CA 0.163 55.590 55.803 -0.627 0.000 0.958 490 Q CB -0.295 27.955 28.738 -0.813 0.000 1.058 490 Q HN 0.451 nan 8.270 nan 0.000 0.459 491 F N 0.933 120.773 119.950 -0.182 0.000 2.591 491 F HA 0.175 4.701 4.527 -0.003 0.000 0.309 491 F C 0.548 176.358 175.800 0.017 0.000 1.098 491 F CA -1.529 56.431 58.000 -0.067 0.000 0.937 491 F CB 1.117 40.088 39.000 -0.047 0.000 1.250 491 F HN -0.097 nan 8.300 nan 0.000 0.447 492 E N 1.036 121.388 120.200 0.253 0.000 2.442 492 E HA -0.016 4.333 4.350 -0.003 0.000 0.260 492 E C -0.524 176.212 176.600 0.226 0.000 1.148 492 E CA 0.007 56.516 56.400 0.182 0.000 0.976 492 E CB 0.112 29.898 29.700 0.144 0.000 0.967 492 E HN 0.755 nan 8.360 nan 0.000 0.454 493 N N 0.268 119.064 118.700 0.159 0.000 2.714 493 N HA -0.232 4.507 4.740 -0.003 0.000 0.253 493 N C 0.597 176.241 175.510 0.223 0.000 1.024 493 N CA 0.734 53.877 53.050 0.155 0.000 0.726 493 N CB -1.436 37.128 38.487 0.130 0.000 0.908 493 N HN 0.630 nan 8.380 nan 0.000 0.542 494 I N 0.640 121.334 120.570 0.207 0.000 2.479 494 I HA -0.310 3.858 4.170 -0.003 0.000 0.258 494 I C 2.275 178.551 176.117 0.265 0.000 1.165 494 I CA 1.584 63.034 61.300 0.250 0.000 1.422 494 I CB 0.044 38.102 38.000 0.096 0.000 1.087 494 I HN 0.379 nan 8.210 nan 0.000 0.441 495 E N -0.105 120.195 120.200 0.167 0.000 2.472 495 E HA -0.225 4.123 4.350 -0.003 0.000 0.200 495 E C 0.843 177.501 176.600 0.096 0.000 1.046 495 E CA 0.917 57.387 56.400 0.118 0.000 0.871 495 E CB -0.361 29.386 29.700 0.078 0.000 0.806 495 E HN 0.542 nan 8.360 nan 0.000 0.533 496 D N 0.097 120.555 120.400 0.096 0.000 2.249 496 D HA 0.021 4.660 4.640 -0.003 0.000 0.205 496 D C 1.416 177.627 176.300 -0.148 0.000 0.962 496 D CA 0.481 54.448 54.000 -0.054 0.000 0.860 496 D CB -0.323 40.392 40.800 -0.142 0.000 0.955 496 D HN 0.258 nan 8.370 nan 0.000 0.505 497 F N 0.649 120.599 119.950 0.000 0.000 2.293 497 F HA 0.118 4.644 4.527 -0.003 0.000 0.297 497 F C 2.509 178.291 175.800 -0.030 0.000 1.089 497 F CA 0.326 58.313 58.000 -0.022 0.000 1.377 497 F CB 0.013 39.004 39.000 -0.015 0.000 1.051 497 F HN -0.187 nan 8.300 nan 0.000 0.511 498 R N -0.093 120.507 120.500 0.167 0.000 2.090 498 R HA -0.131 4.208 4.340 -0.003 0.000 0.228 498 R C 2.547 178.875 176.300 0.046 0.000 1.110 498 R CA 1.251 57.406 56.100 0.092 0.000 0.973 498 R CB -0.430 29.927 30.300 0.095 0.000 0.869 498 R HN 0.212 nan 8.270 nan 0.000 0.440 499 S N -0.196 115.526 115.700 0.036 0.000 2.353 499 S HA -0.124 4.345 4.470 -0.003 0.000 0.222 499 S C 1.926 176.523 174.600 -0.006 0.000 1.035 499 S CA 1.689 59.900 58.200 0.019 0.000 1.025 499 S CB -0.233 62.973 63.200 0.010 0.000 0.902 499 S HN 0.207 nan 8.310 nan 0.000 0.440 500 V N 2.243 122.135 119.914 -0.036 0.000 2.270 500 V HA -0.095 4.024 4.120 -0.003 0.000 0.245 500 V C 2.258 178.310 176.094 -0.070 0.000 1.043 500 V CA 1.904 64.168 62.300 -0.060 0.000 1.014 500 V CB -0.608 31.162 31.823 -0.088 0.000 0.645 500 V HN 0.552 nan 8.190 nan 0.000 0.447 501 I N 0.629 121.167 120.570 -0.053 0.000 2.916 501 I HA -0.152 4.017 4.170 -0.003 0.000 0.267 501 I C 2.113 178.251 176.117 0.034 0.000 1.263 501 I CA 0.822 62.100 61.300 -0.037 0.000 1.471 501 I CB -0.623 37.299 38.000 -0.129 0.000 1.089 501 I HN 0.359 nan 8.210 nan 0.000 0.468 502 N N 1.649 120.347 118.700 -0.005 0.000 2.142 502 N HA -0.089 4.650 4.740 -0.003 0.000 0.186 502 N C 2.036 177.513 175.510 -0.056 0.000 1.023 502 N CA 1.516 54.570 53.050 0.007 0.000 0.852 502 N CB -0.258 38.239 38.487 0.016 0.000 0.998 502 N HN 0.326 nan 8.380 nan 0.000 0.424 503 A N 1.100 123.800 122.820 -0.200 0.000 1.940 503 A HA -0.198 4.120 4.320 -0.003 0.000 0.219 503 A C 2.235 179.527 177.584 -0.488 0.000 1.176 503 A CA 1.774 53.446 52.037 -0.609 0.000 0.631 503 A CB -0.450 18.141 19.000 -0.682 0.000 0.814 503 A HN 0.229 nan 8.150 nan 0.000 0.446 504 R N -0.867 119.502 120.500 -0.219 0.000 2.082 504 R HA -0.163 4.176 4.340 -0.003 0.000 0.228 504 R C 1.793 178.066 176.300 -0.045 0.000 1.140 504 R CA 2.255 58.280 56.100 -0.125 0.000 0.920 504 R CB -1.327 28.987 30.300 0.023 0.000 0.828 504 R HN 0.481 nan 8.270 nan 0.000 0.430 505 Y N 0.665 120.938 120.300 -0.044 0.000 2.315 505 Y HA -0.110 4.438 4.550 -0.003 0.000 0.288 505 Y C 2.340 178.236 175.900 -0.006 0.000 1.154 505 Y CA 1.751 59.854 58.100 0.005 0.000 1.229 505 Y CB -0.161 38.312 38.460 0.023 0.000 0.980 505 Y HN 0.126 nan 8.280 nan 0.000 0.540 506 R N -0.642 119.903 120.500 0.076 0.000 2.148 506 R HA -0.032 4.307 4.340 -0.003 0.000 0.223 506 R C 1.630 177.967 176.300 0.061 0.000 1.088 506 R CA 0.929 57.069 56.100 0.067 0.000 0.985 506 R CB -0.232 30.117 30.300 0.082 0.000 0.880 506 R HN 0.344 nan 8.270 nan 0.000 0.451 507 L N -0.153 121.062 121.223 -0.013 0.000 2.567 507 L HA 0.025 4.363 4.340 -0.003 0.000 0.225 507 L C 1.930 178.879 176.870 0.131 0.000 1.119 507 L CA -0.074 54.809 54.840 0.072 0.000 0.871 507 L CB 0.309 42.357 42.059 -0.019 0.000 1.036 507 L HN -0.048 nan 8.230 nan 0.000 0.459 508 V N 1.097 121.045 119.914 0.056 0.000 2.332 508 V HA -0.193 3.926 4.120 -0.003 0.000 0.248 508 V C -0.169 175.955 176.094 0.050 0.000 1.055 508 V CA 2.119 64.440 62.300 0.035 0.000 1.038 508 V CB -1.109 30.665 31.823 -0.082 0.000 0.651 508 V HN 0.329 nan 8.190 nan 0.000 0.450 509 P HA -0.225 nan 4.420 nan 0.000 0.214 509 P C 1.604 179.023 177.300 0.198 0.000 1.163 509 P CA 1.793 64.963 63.100 0.117 0.000 0.889 509 P CB -0.171 31.604 31.700 0.125 0.000 0.790 510 Y N 0.020 120.375 120.300 0.091 0.000 2.242 510 Y HA -0.115 4.433 4.550 -0.003 0.000 0.291 510 Y C 1.981 177.962 175.900 0.135 0.000 1.137 510 Y CA 1.339 59.494 58.100 0.092 0.000 1.181 510 Y CB -0.986 37.460 38.460 -0.023 0.000 0.989 510 Y HN -0.205 nan 8.280 nan 0.000 0.527 511 L N -1.252 119.988 121.223 0.027 0.000 2.044 511 L HA -0.192 4.146 4.340 -0.003 0.000 0.205 511 L C 2.289 179.142 176.870 -0.028 0.000 1.075 511 L CA 1.541 56.407 54.840 0.043 0.000 0.747 511 L CB -0.994 41.272 42.059 0.345 0.000 0.903 511 L HN 0.249 nan 8.230 nan 0.000 0.435 512 Y N 0.528 120.560 120.300 -0.445 0.000 2.114 512 Y HA -0.369 4.179 4.550 -0.003 0.000 0.282 512 Y C 3.026 178.735 175.900 -0.318 0.000 1.165 512 Y CA 1.802 59.429 58.100 -0.788 0.000 1.148 512 Y CB -0.438 37.614 38.460 -0.681 0.000 0.972 512 Y HN 0.128 nan 8.280 nan 0.000 0.504 513 S N -0.260 115.373 115.700 -0.112 0.000 2.359 513 S HA -0.232 4.236 4.470 -0.003 0.000 0.222 513 S C 2.005 176.503 174.600 -0.170 0.000 1.038 513 S CA 1.727 59.883 58.200 -0.074 0.000 1.051 513 S CB -0.435 62.868 63.200 0.172 0.000 0.944 513 S HN 0.583 nan 8.310 nan 0.000 0.433 514 E N -0.083 120.004 120.200 -0.189 0.000 2.118 514 E HA -0.159 4.189 4.350 -0.003 0.000 0.195 514 E C 1.747 178.355 176.600 0.015 0.000 0.992 514 E CA 1.302 57.615 56.400 -0.145 0.000 0.804 514 E CB -0.657 28.826 29.700 -0.362 0.000 0.741 514 E HN 0.825 nan 8.360 nan 0.000 0.458 515 Y N 0.734 121.034 120.300 0.000 0.000 2.145 515 Y HA -0.243 4.306 4.550 -0.003 0.000 0.286 515 Y C 2.313 178.033 175.900 -0.300 0.000 1.145 515 Y CA 1.641 59.723 58.100 -0.029 0.000 1.148 515 Y CB -0.034 38.420 38.460 -0.010 0.000 0.981 515 Y HN -0.058 nan 8.280 nan 0.000 0.507 516 M N 0.519 119.909 119.600 -0.351 0.000 2.065 516 M HA -0.238 4.241 4.480 -0.003 0.000 0.259 516 M C 2.012 177.942 176.300 -0.616 0.000 1.069 516 M CA 1.865 56.746 55.300 -0.698 0.000 1.110 516 M CB -1.210 30.577 32.600 -1.355 0.000 1.328 516 M HN 0.193 nan 8.290 nan 0.000 0.405 517 K N 0.248 120.366 120.400 -0.469 0.000 2.074 517 K HA -0.134 4.184 4.320 -0.003 0.000 0.209 517 K C 2.122 178.603 176.600 -0.197 0.000 1.048 517 K CA 1.842 57.986 56.287 -0.238 0.000 0.926 517 K CB -0.432 32.009 32.500 -0.098 0.000 0.713 517 K HN 0.367 nan 8.250 nan 0.000 0.444 518 A N 1.153 123.847 122.820 -0.210 0.000 1.873 518 A HA -0.065 4.253 4.320 -0.003 0.000 0.215 518 A C 2.372 179.808 177.584 -0.246 0.000 1.186 518 A CA 1.750 53.680 52.037 -0.178 0.000 0.616 518 A CB -0.817 18.105 19.000 -0.131 0.000 0.823 518 A HN 0.328 nan 8.150 nan 0.000 0.442 519 A N -0.229 122.360 122.820 -0.385 0.000 1.902 519 A HA -0.011 4.307 4.320 -0.003 0.000 0.217 519 A C 2.064 179.482 177.584 -0.277 0.000 1.181 519 A CA 1.452 53.266 52.037 -0.370 0.000 0.623 519 A CB -0.621 18.098 19.000 -0.469 0.000 0.818 519 A HN 0.462 nan 8.150 nan 0.000 0.443 520 L N -0.445 120.606 121.223 -0.287 0.000 2.465 520 L HA -0.057 4.282 4.340 -0.003 0.000 0.224 520 L C 1.004 177.798 176.870 -0.127 0.000 1.145 520 L CA 0.549 55.265 54.840 -0.206 0.000 0.834 520 L CB -0.309 41.640 42.059 -0.183 0.000 0.944 520 L HN 0.306 nan 8.230 nan 0.000 0.451 521 N N -0.956 117.668 118.700 -0.127 0.000 2.204 521 N HA 0.013 4.752 4.740 -0.003 0.000 0.219 521 N C -0.376 175.075 175.510 -0.099 0.000 1.151 521 N CA 0.049 53.044 53.050 -0.092 0.000 0.867 521 N CB 0.295 38.741 38.487 -0.068 0.000 1.043 521 N HN -0.009 nan 8.380 nan 0.000 0.516 522 D N 0.575 120.902 120.400 -0.120 0.000 2.751 522 D HA -0.197 4.441 4.640 -0.003 0.000 0.233 522 D C -0.395 175.853 176.300 -0.086 0.000 1.149 522 D CA 1.229 55.158 54.000 -0.118 0.000 0.682 522 D CB -0.781 39.946 40.800 -0.122 0.000 1.068 522 D HN 0.330 nan 8.370 nan 0.000 0.429 523 D N -1.013 119.346 120.400 -0.068 0.000 2.449 523 D HA 0.522 5.161 4.640 -0.003 0.000 0.250 523 D C 0.368 176.689 176.300 0.034 0.000 1.050 523 D CA -0.518 53.485 54.000 0.005 0.000 1.024 523 D CB 1.010 41.821 40.800 0.018 0.000 1.218 523 D HN -0.083 nan 8.370 nan 0.000 0.566 524 M N 1.452 121.135 119.600 0.139 0.000 2.314 524 M HA 0.181 4.660 4.480 -0.003 0.000 0.342 524 M C 0.131 176.486 176.300 0.093 0.000 1.171 524 M CA -0.574 54.805 55.300 0.132 0.000 1.098 524 M CB 1.763 34.478 32.600 0.192 0.000 1.559 524 M HN 0.530 nan 8.290 nan 0.000 0.459 525 Y N 1.272 121.528 120.300 -0.073 0.000 2.343 525 Y HA 0.299 4.847 4.550 -0.003 0.000 0.294 525 Y C -0.302 175.449 175.900 -0.248 0.000 1.122 525 Y CA 0.526 58.521 58.100 -0.176 0.000 1.173 525 Y CB 0.662 38.994 38.460 -0.214 0.000 1.077 525 Y HN 0.426 nan 8.280 nan 0.000 0.542 526 F N 2.353 122.405 119.950 0.170 0.000 2.422 526 F HA 0.496 5.022 4.527 -0.003 0.000 0.333 526 F C -0.499 175.248 175.800 -0.088 0.000 1.095 526 F CA -0.872 57.138 58.000 0.016 0.000 1.038 526 F CB 1.551 40.607 39.000 0.093 0.000 1.156 526 F HN -0.232 nan 8.300 nan 0.000 0.483 527 K N 3.517 123.940 120.400 0.039 0.000 2.426 527 K HA 0.500 4.818 4.320 -0.003 0.000 0.251 527 K C -2.878 173.545 176.600 -0.294 0.000 0.941 527 K CA -2.107 54.031 56.287 -0.249 0.000 0.808 527 K CB 2.131 34.455 32.500 -0.294 0.000 1.265 527 K HN 0.190 nan 8.250 nan 0.000 0.432 528 P HA 0.070 nan 4.420 nan 0.000 0.272 528 P C 0.315 177.505 177.300 -0.183 0.000 1.230 528 P CA -0.442 62.449 63.100 -0.349 0.000 0.788 528 P CB 0.508 31.922 31.700 -0.478 0.000 0.949 529 L N 1.256 122.480 121.223 0.002 0.000 2.265 529 L HA -0.057 4.282 4.340 -0.003 0.000 0.215 529 L C 2.468 179.465 176.870 0.212 0.000 1.117 529 L CA 2.079 57.011 54.840 0.154 0.000 0.782 529 L CB -1.448 40.739 42.059 0.213 0.000 0.914 529 L HN 0.559 nan 8.230 nan 0.000 0.441 530 G N -1.371 107.543 108.800 0.190 0.000 2.422 530 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.218 530 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.218 530 G C 1.372 176.439 174.900 0.278 0.000 1.140 530 G CA 0.251 45.516 45.100 0.274 0.000 0.775 530 G HN 0.251 nan 8.290 nan 0.000 0.545 531 F N 0.613 120.454 119.950 -0.181 0.000 2.293 531 F HA 0.034 4.559 4.527 -0.003 0.000 0.300 531 F C 2.603 178.192 175.800 -0.350 0.000 1.086 531 F CA 0.039 57.839 58.000 -0.335 0.000 1.375 531 F CB -0.414 38.195 39.000 -0.651 0.000 1.045 531 F HN 0.021 nan 8.300 nan 0.000 0.516 532 V N -2.670 117.156 119.914 -0.148 0.000 2.795 532 V HA -0.093 4.026 4.120 -0.003 0.000 0.243 532 V C -0.169 175.619 176.094 -0.510 0.000 1.069 532 V CA 0.737 62.782 62.300 -0.424 0.000 1.089 532 V CB -0.511 30.904 31.823 -0.680 0.000 0.756 532 V HN 0.151 nan 8.190 nan 0.000 0.471 533 Y N -0.167 120.172 120.300 0.065 0.000 2.638 533 Y HA 0.412 4.960 4.550 -0.003 0.000 0.367 533 Y C -1.971 173.978 175.900 0.082 0.000 1.001 533 Y CA -2.519 55.625 58.100 0.073 0.000 1.133 533 Y CB 0.319 38.829 38.460 0.082 0.000 1.199 533 Y HN 0.193 nan 8.280 nan 0.000 0.642 534 P HA -0.107 nan 4.420 nan 0.000 0.219 534 P C 0.404 177.779 177.300 0.124 0.000 1.146 534 P CA 1.569 64.746 63.100 0.127 0.000 0.808 534 P CB 0.435 32.183 31.700 0.080 0.000 0.779 535 D N -1.883 118.593 120.400 0.127 0.000 2.368 535 D HA 0.028 4.666 4.640 -0.003 0.000 0.218 535 D C -0.020 176.339 176.300 0.099 0.000 1.112 535 D CA 0.274 54.334 54.000 0.100 0.000 0.834 535 D CB -0.262 40.588 40.800 0.084 0.000 0.953 535 D HN 0.105 nan 8.370 nan 0.000 0.505 536 D N 1.264 121.740 120.400 0.127 0.000 2.443 536 D HA 0.060 4.698 4.640 -0.003 0.000 0.221 536 D C 1.175 177.512 176.300 0.062 0.000 1.097 536 D CA -0.328 53.734 54.000 0.103 0.000 0.865 536 D CB 0.849 41.734 40.800 0.142 0.000 1.034 536 D HN -0.301 nan 8.370 nan 0.000 0.511 537 K N 3.072 123.487 120.400 0.025 0.000 2.211 537 K HA -0.175 4.143 4.320 -0.003 0.000 0.204 537 K C 1.505 178.068 176.600 -0.061 0.000 1.047 537 K CA 0.772 57.057 56.287 -0.003 0.000 0.935 537 K CB -0.064 32.429 32.500 -0.011 0.000 0.728 537 K HN 0.426 nan 8.250 nan 0.000 0.452 538 M N 0.657 120.179 119.600 -0.131 0.000 2.200 538 M HA 0.010 4.489 4.480 -0.003 0.000 0.265 538 M C 1.945 178.061 176.300 -0.307 0.000 1.066 538 M CA 1.371 56.476 55.300 -0.325 0.000 1.127 538 M CB -0.241 31.987 32.600 -0.620 0.000 1.379 538 M HN 0.084 nan 8.290 nan 0.000 0.420 539 A N 0.547 123.298 122.820 -0.116 0.000 1.929 539 A HA -0.007 4.312 4.320 -0.003 0.000 0.216 539 A C 2.051 179.685 177.584 0.082 0.000 1.176 539 A CA 1.413 53.480 52.037 0.049 0.000 0.628 539 A CB -1.330 17.783 19.000 0.190 0.000 0.816 539 A HN 0.758 nan 8.150 nan 0.000 0.444 540 I N -3.589 117.034 120.570 0.087 0.000 3.010 540 I HA -0.111 4.057 4.170 -0.003 0.000 0.271 540 I C 1.572 177.739 176.117 0.084 0.000 1.293 540 I CA 1.240 62.618 61.300 0.130 0.000 1.452 540 I CB -0.264 37.817 38.000 0.135 0.000 1.082 540 I HN 0.170 nan 8.210 nan 0.000 0.484 541 R N 0.580 121.089 120.500 0.015 0.000 2.476 541 R HA 0.344 4.683 4.340 -0.003 0.000 0.276 541 R C 0.176 176.466 176.300 -0.017 0.000 0.941 541 R CA -0.222 55.871 56.100 -0.013 0.000 1.088 541 R CB 0.864 31.137 30.300 -0.045 0.000 1.216 541 R HN 0.150 nan 8.270 nan 0.000 0.533 542 V N 2.556 122.467 119.914 -0.006 0.000 2.485 542 V HA -0.037 4.081 4.120 -0.003 0.000 0.287 542 V C 1.075 177.180 176.094 0.018 0.000 1.022 542 V CA 1.001 63.307 62.300 0.009 0.000 1.067 542 V CB 0.922 32.772 31.823 0.045 0.000 0.967 542 V HN 0.288 nan 8.190 nan 0.000 0.479 543 E N 2.323 122.529 120.200 0.009 0.000 2.562 543 E HA 0.043 4.391 4.350 -0.003 0.000 0.214 543 E C 0.167 176.753 176.600 -0.023 0.000 0.979 543 E CA 0.246 56.641 56.400 -0.008 0.000 1.002 543 E CB 0.631 30.322 29.700 -0.016 0.000 1.048 543 E HN 0.969 nan 8.360 nan 0.000 0.488 544 D N 0.122 120.527 120.400 0.008 0.000 2.571 544 D HA 0.065 4.703 4.640 -0.003 0.000 0.239 544 D C 0.137 176.462 176.300 0.042 0.000 1.267 544 D CA -0.112 53.896 54.000 0.013 0.000 0.823 544 D CB 0.126 40.983 40.800 0.094 0.000 1.056 544 D HN -0.056 nan 8.370 nan 0.000 0.494 545 Q N -0.089 119.721 119.800 0.016 0.000 2.433 545 Q HA 0.734 5.073 4.340 -0.003 0.000 0.279 545 Q C -0.980 175.013 176.000 -0.012 0.000 1.105 545 Q CA -0.837 54.972 55.803 0.011 0.000 0.815 545 Q CB 3.105 31.850 28.738 0.011 0.000 1.403 545 Q HN 0.062 nan 8.270 nan 0.000 0.435 546 L N 1.398 122.619 121.223 -0.005 0.000 2.422 546 L HA 0.530 4.868 4.340 -0.003 0.000 0.264 546 L C -1.010 175.910 176.870 0.083 0.000 0.984 546 L CA -1.086 53.764 54.840 0.017 0.000 0.819 546 L CB 1.906 43.949 42.059 -0.027 0.000 1.330 546 L HN 0.453 nan 8.230 nan 0.000 0.410 547 M N 3.764 123.412 119.600 0.079 0.000 2.235 547 M HA 0.407 4.886 4.480 -0.003 0.000 0.351 547 M C -0.565 175.783 176.300 0.080 0.000 1.178 547 M CA -0.094 55.250 55.300 0.074 0.000 1.143 547 M CB 1.042 33.653 32.600 0.018 0.000 1.530 547 M HN 0.443 nan 8.290 nan 0.000 0.461 548 L N 1.964 123.193 121.223 0.010 0.000 2.376 548 L HA 0.647 4.985 4.340 -0.003 0.000 0.275 548 L C 0.673 177.446 176.870 -0.162 0.000 0.987 548 L CA 0.116 54.832 54.840 -0.207 0.000 0.828 548 L CB 1.370 43.282 42.059 -0.244 0.000 1.249 548 L HN 0.954 nan 8.230 nan 0.000 0.409 549 G N 4.368 113.013 108.800 -0.257 0.000 2.634 549 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.309 549 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.309 549 G C 0.364 175.273 174.900 0.014 0.000 1.265 549 G CA 0.545 45.587 45.100 -0.097 0.000 0.998 549 G HN 0.774 nan 8.290 nan 0.000 0.551 550 N N 1.072 119.833 118.700 0.101 0.000 2.238 550 N HA 0.256 4.995 4.740 -0.003 0.000 0.235 550 N C 0.895 176.493 175.510 0.147 0.000 1.209 550 N CA 0.602 53.714 53.050 0.104 0.000 0.879 550 N CB 1.249 39.800 38.487 0.107 0.000 1.136 550 N HN 0.545 nan 8.380 nan 0.000 0.517 551 E N 0.416 120.727 120.200 0.185 0.000 2.354 551 E HA 0.271 4.619 4.350 -0.003 0.000 0.203 551 E C 0.787 177.470 176.600 0.137 0.000 0.841 551 E CA 0.310 56.812 56.400 0.171 0.000 1.046 551 E CB 0.995 30.795 29.700 0.167 0.000 1.040 551 E HN 0.367 nan 8.360 nan 0.000 0.504 552 I N -2.593 118.064 120.570 0.145 0.000 3.108 552 I HA 0.589 4.758 4.170 -0.003 0.000 0.312 552 I C -0.866 175.334 176.117 0.139 0.000 1.095 552 I CA -1.338 60.045 61.300 0.137 0.000 1.000 552 I CB 2.376 40.445 38.000 0.115 0.000 1.229 552 I HN -0.089 nan 8.210 nan 0.000 0.454 553 M N 4.635 124.334 119.600 0.166 0.000 2.457 553 M HA 0.625 5.104 4.480 -0.003 0.000 0.300 553 M C -1.456 174.921 176.300 0.128 0.000 1.141 553 M CA -0.844 54.537 55.300 0.136 0.000 0.901 553 M CB 2.363 35.031 32.600 0.113 0.000 1.687 553 M HN 0.748 nan 8.290 nan 0.000 0.449 554 I N 1.375 121.959 120.570 0.022 0.000 2.648 554 I HA 0.952 5.120 4.170 -0.003 0.000 0.304 554 I C -0.749 175.393 176.117 0.042 0.000 1.009 554 I CA -0.716 60.539 61.300 -0.075 0.000 1.114 554 I CB 2.141 39.901 38.000 -0.400 0.000 1.293 554 I HN 0.747 nan 8.210 nan 0.000 0.449 555 A N 4.341 127.225 122.820 0.107 0.000 3.124 555 A HA 0.618 4.936 4.320 -0.003 0.000 0.295 555 A C -2.842 174.836 177.584 0.158 0.000 1.199 555 A CA -1.017 51.100 52.037 0.133 0.000 0.845 555 A CB -0.245 18.843 19.000 0.146 0.000 1.381 555 A HN 0.571 nan 8.150 nan 0.000 0.537 556 P HA 0.264 nan 4.420 nan 0.000 0.268 556 P C 0.055 177.484 177.300 0.216 0.000 1.205 556 P CA -0.006 63.208 63.100 0.190 0.000 0.771 556 P CB 0.924 32.729 31.700 0.176 0.000 0.858 557 V N 4.206 124.212 119.914 0.153 0.000 2.508 557 V HA 0.035 4.153 4.120 -0.003 0.000 0.281 557 V C 0.590 176.810 176.094 0.210 0.000 1.041 557 V CA 0.517 62.863 62.300 0.077 0.000 1.016 557 V CB -0.401 31.459 31.823 0.061 0.000 0.984 557 V HN 0.665 nan 8.190 nan 0.000 0.478 558 Y N 1.870 122.278 120.300 0.180 0.000 2.610 558 Y HA 0.508 5.056 4.550 -0.003 0.000 0.254 558 Y C 0.325 176.460 175.900 0.391 0.000 1.110 558 Y CA -0.871 57.402 58.100 0.288 0.000 1.238 558 Y CB 0.179 38.729 38.460 0.150 0.000 1.322 558 Y HN 0.475 nan 8.280 nan 0.000 0.547 559 E N 2.461 122.640 120.200 -0.035 0.000 2.197 559 E HA 0.122 4.470 4.350 -0.003 0.000 0.281 559 E C -0.913 175.316 176.600 -0.619 0.000 0.995 559 E CA -0.633 55.645 56.400 -0.204 0.000 0.808 559 E CB 2.177 31.735 29.700 -0.238 0.000 1.093 559 E HN 0.462 nan 8.360 nan 0.000 0.394 560 Q N 2.584 121.606 119.800 -1.297 0.000 2.330 560 Q HA -0.083 4.255 4.340 -0.003 0.000 0.279 560 Q C -0.048 175.549 176.000 -0.671 0.000 1.024 560 Q CA 0.416 55.200 55.803 -1.698 0.000 0.900 560 Q CB 0.235 27.993 28.738 -1.633 0.000 1.221 560 Q HN 0.454 nan 8.270 nan 0.000 0.396 561 N N -0.187 118.260 118.700 -0.421 0.000 2.936 561 N HA -0.220 4.518 4.740 -0.003 0.000 0.236 561 N C -0.966 174.463 175.510 -0.135 0.000 0.930 561 N CA 1.165 54.100 53.050 -0.192 0.000 0.966 561 N CB -1.591 36.799 38.487 -0.162 0.000 1.090 561 N HN 0.649 nan 8.380 nan 0.000 0.592 562 A N 0.542 123.265 122.820 -0.161 0.000 2.407 562 A HA 0.477 4.796 4.320 -0.003 0.000 0.248 562 A C 1.115 178.682 177.584 -0.029 0.000 1.082 562 A CA 0.105 52.091 52.037 -0.086 0.000 0.785 562 A CB 0.438 19.369 19.000 -0.116 0.000 1.020 562 A HN 0.295 nan 8.150 nan 0.000 0.489 563 R N 0.801 121.314 120.500 0.022 0.000 2.577 563 R HA 0.364 4.703 4.340 -0.003 0.000 0.344 563 R C 0.494 176.825 176.300 0.051 0.000 1.037 563 R CA 0.475 56.600 56.100 0.042 0.000 1.102 563 R CB 0.824 31.155 30.300 0.051 0.000 1.313 563 R HN 0.970 nan 8.270 nan 0.000 0.561 564 G N 0.985 109.770 108.800 -0.024 0.000 2.340 564 G HA2 0.370 4.328 3.960 -0.003 0.000 0.299 564 G HA3 0.370 4.328 3.960 -0.003 0.000 0.299 564 G C -1.757 172.798 174.900 -0.576 0.000 1.291 564 G CA -0.999 43.905 45.100 -0.326 0.000 0.841 564 G HN 0.181 nan 8.290 nan 0.000 0.500 565 R N -1.809 118.022 120.500 -1.115 0.000 2.728 565 R HA 0.572 4.911 4.340 -0.003 0.000 0.274 565 R C -1.801 174.033 176.300 -0.778 0.000 1.032 565 R CA -1.105 54.544 56.100 -0.752 0.000 0.866 565 R CB 0.569 30.666 30.300 -0.338 0.000 1.263 565 R HN 0.504 nan 8.270 nan 0.000 0.475 566 Y N 0.619 120.830 120.300 -0.148 0.000 2.309 566 Y HA 0.488 5.036 4.550 -0.002 0.000 0.327 566 Y C 0.683 176.551 175.900 -0.054 0.000 1.172 566 Y CA -0.212 57.873 58.100 -0.026 0.000 1.280 566 Y CB 1.641 40.147 38.460 0.077 0.000 1.234 566 Y HN 0.516 nan 8.280 nan 0.000 0.512 567 V N 0.106 120.083 119.914 0.105 0.000 3.040 567 V HA 0.570 4.688 4.120 -0.003 0.000 0.312 567 V C -1.795 174.328 176.094 0.050 0.000 1.115 567 V CA -1.388 60.915 62.300 0.005 0.000 0.998 567 V CB 2.078 33.783 31.823 -0.197 0.000 1.042 567 V HN 0.635 nan 8.190 nan 0.000 0.433 568 Y N 3.005 123.235 120.300 -0.117 0.000 2.350 568 Y HA 0.743 5.292 4.550 -0.002 0.000 0.338 568 Y C -1.016 174.771 175.900 -0.189 0.000 0.961 568 Y CA -1.143 56.882 58.100 -0.125 0.000 1.100 568 Y CB 1.743 40.142 38.460 -0.101 0.000 1.179 568 Y HN 0.718 nan 8.280 nan 0.000 0.454 569 L N 9.455 130.127 121.223 -0.919 0.000 2.276 569 L HA 0.340 4.678 4.340 -0.003 0.000 0.286 569 L C -2.064 174.217 176.870 -0.983 0.000 1.024 569 L CA -1.769 52.622 54.840 -0.747 0.000 0.826 569 L CB 1.651 43.478 42.059 -0.388 0.000 1.211 569 L HN 0.609 nan 8.230 nan 0.000 0.422 570 P HA -0.032 nan 4.420 nan 0.000 0.241 570 P C -0.140 176.871 177.300 -0.482 0.000 1.191 570 P CA 0.708 63.392 63.100 -0.693 0.000 0.771 570 P CB 0.454 31.477 31.700 -1.127 0.000 0.929 571 E N -1.763 118.217 120.200 -0.368 0.000 2.423 571 E HA 0.222 4.571 4.350 -0.003 0.000 0.280 571 E C -1.023 175.526 176.600 -0.085 0.000 1.030 571 E CA -1.065 55.250 56.400 -0.142 0.000 0.812 571 E CB 0.844 30.540 29.700 -0.007 0.000 1.313 571 E HN -0.152 nan 8.360 nan 0.000 0.456 572 E N 1.681 121.866 120.200 -0.025 0.000 2.467 572 E HA 0.037 4.385 4.350 -0.003 0.000 0.264 572 E C -0.808 175.863 176.600 0.119 0.000 1.020 572 E CA 0.762 57.184 56.400 0.036 0.000 0.945 572 E CB 0.538 30.258 29.700 0.032 0.000 0.942 572 E HN 0.411 nan 8.360 nan 0.000 0.449 573 M N 2.711 122.430 119.600 0.199 0.000 2.578 573 M HA 0.266 4.745 4.480 -0.003 0.000 0.276 573 M C -1.067 175.407 176.300 0.289 0.000 1.245 573 M CA -0.790 54.691 55.300 0.303 0.000 0.871 573 M CB 2.365 35.122 32.600 0.261 0.000 1.722 573 M HN 0.266 nan 8.290 nan 0.000 0.473 574 K N 1.726 122.239 120.400 0.189 0.000 2.250 574 K HA 0.299 4.617 4.320 -0.003 0.000 0.285 574 K C -0.945 175.699 176.600 0.073 0.000 1.097 574 K CA -0.318 55.978 56.287 0.015 0.000 0.913 574 K CB 0.506 32.850 32.500 -0.260 0.000 1.179 574 K HN 0.383 nan 8.250 nan 0.000 0.462 575 F N 5.623 125.511 119.950 -0.104 0.000 2.578 575 F HA 0.095 4.620 4.527 -0.002 0.000 0.381 575 F C -0.254 175.309 175.800 -0.395 0.000 1.069 575 F CA -0.405 57.325 58.000 -0.450 0.000 1.231 575 F CB 0.194 39.014 39.000 -0.300 0.000 1.086 575 F HN 0.294 nan 8.300 nan 0.000 0.564 576 I N 6.485 126.669 120.570 -0.644 0.000 2.545 576 I HA 0.352 4.520 4.170 -0.003 0.000 0.292 576 I C -0.709 175.011 176.117 -0.660 0.000 1.040 576 I CA -0.900 60.036 61.300 -0.606 0.000 1.068 576 I CB 2.156 39.939 38.000 -0.362 0.000 1.251 576 I HN 0.492 nan 8.210 nan 0.000 0.424 577 K N 5.262 125.299 120.400 -0.604 0.000 2.463 577 K HA 0.470 4.788 4.320 -0.003 0.000 0.255 577 K C -1.237 175.202 176.600 -0.267 0.000 0.942 577 K CA -0.600 55.466 56.287 -0.369 0.000 0.814 577 K CB 2.207 34.467 32.500 -0.400 0.000 1.122 577 K HN 0.234 nan 8.250 nan 0.000 0.425 578 F N 3.816 123.698 119.950 -0.114 0.000 2.487 578 F HA 0.112 4.637 4.527 -0.003 0.000 0.364 578 F C 0.749 176.507 175.800 -0.070 0.000 1.126 578 F CA 0.016 57.971 58.000 -0.075 0.000 1.135 578 F CB 0.326 39.303 39.000 -0.037 0.000 1.127 578 F HN 0.214 nan 8.300 nan 0.000 0.559 579 M N 6.416 126.033 119.600 0.029 0.000 2.288 579 M HA 0.197 4.675 4.480 -0.003 0.000 0.334 579 M C -1.270 175.049 176.300 0.032 0.000 1.150 579 M CA -2.677 52.623 55.300 -0.000 0.000 1.118 579 M CB 0.704 33.273 32.600 -0.052 0.000 1.501 579 M HN 0.217 nan 8.290 nan 0.000 0.462 580 P HA -0.111 nan 4.420 nan 0.000 0.234 580 P C 0.293 177.605 177.300 0.019 0.000 1.167 580 P CA 1.095 64.207 63.100 0.019 0.000 0.763 580 P CB -0.065 31.640 31.700 0.008 0.000 0.835 581 D N -1.413 118.994 120.400 0.011 0.000 2.327 581 D HA 0.062 4.701 4.640 -0.003 0.000 0.205 581 D C 1.617 177.925 176.300 0.013 0.000 0.989 581 D CA 1.073 55.077 54.000 0.008 0.000 0.873 581 D CB -0.570 40.227 40.800 -0.005 0.000 0.955 581 D HN 0.249 nan 8.370 nan 0.000 0.515 582 G N 0.240 109.053 108.800 0.022 0.000 2.352 582 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.204 582 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.204 582 G C 0.493 175.399 174.900 0.008 0.000 1.004 582 G CA 0.267 45.387 45.100 0.034 0.000 0.648 582 G HN 0.774 nan 8.290 nan 0.000 0.491 583 S N 0.200 115.883 115.700 -0.027 0.000 2.596 583 S HA 0.633 5.101 4.470 -0.003 0.000 0.260 583 S C 0.214 174.734 174.600 -0.134 0.000 1.336 583 S CA 0.108 58.264 58.200 -0.074 0.000 0.993 583 S CB 1.160 64.315 63.200 -0.074 0.000 0.923 583 S HN 0.755 nan 8.310 nan 0.000 0.567 584 I N 2.064 122.509 120.570 -0.208 0.000 2.466 584 I HA 0.209 4.377 4.170 -0.003 0.000 0.279 584 I C 0.290 176.219 176.117 -0.313 0.000 1.033 584 I CA -0.458 60.630 61.300 -0.355 0.000 1.123 584 I CB 1.620 39.327 38.000 -0.488 0.000 1.237 584 I HN 0.845 nan 8.210 nan 0.000 0.460 585 S N 4.602 120.118 115.700 -0.308 0.000 2.576 585 S HA 0.390 4.859 4.470 -0.003 0.000 0.276 585 S C -0.385 174.002 174.600 -0.356 0.000 1.339 585 S CA -0.242 57.784 58.200 -0.290 0.000 1.039 585 S CB 1.856 64.890 63.200 -0.276 0.000 0.902 585 S HN 0.692 nan 8.310 nan 0.000 0.516 586 E N 0.393 120.422 120.200 -0.284 0.000 2.340 586 E HA 0.514 4.862 4.350 -0.003 0.000 0.273 586 E C -1.529 174.952 176.600 -0.197 0.000 0.891 586 E CA -0.541 55.697 56.400 -0.271 0.000 0.757 586 E CB 1.688 31.252 29.700 -0.228 0.000 1.231 586 E HN 0.834 nan 8.360 nan 0.000 0.439 587 E N 2.852 122.958 120.200 -0.156 0.000 2.481 587 E HA 0.220 4.568 4.350 -0.003 0.000 0.301 587 E C -1.737 174.867 176.600 0.005 0.000 0.948 587 E CA -0.605 55.763 56.400 -0.055 0.000 0.804 587 E CB 1.688 31.385 29.700 -0.005 0.000 1.265 587 E HN 0.287 nan 8.360 nan 0.000 0.406 588 V N 5.268 125.190 119.914 0.013 0.000 2.498 588 V HA 0.378 4.497 4.120 -0.003 0.000 0.279 588 V C 0.050 176.173 176.094 0.048 0.000 1.048 588 V CA -0.118 62.216 62.300 0.057 0.000 0.967 588 V CB 0.775 32.646 31.823 0.080 0.000 0.988 588 V HN 0.533 nan 8.190 nan 0.000 0.473 589 L N 4.554 125.806 121.223 0.048 0.000 2.386 589 L HA 0.564 4.903 4.340 -0.003 0.000 0.271 589 L C -0.008 176.866 176.870 0.008 0.000 0.993 589 L CA -0.671 54.120 54.840 -0.082 0.000 0.819 589 L CB 2.289 44.165 42.059 -0.305 0.000 1.294 589 L HN 0.593 nan 8.230 nan 0.000 0.414 590 E N 1.560 121.801 120.200 0.069 0.000 2.351 590 E HA 0.202 4.550 4.350 -0.003 0.000 0.255 590 E C -0.435 176.229 176.600 0.107 0.000 1.188 590 E CA -0.806 55.652 56.400 0.096 0.000 0.940 590 E CB 0.687 30.444 29.700 0.095 0.000 1.094 590 E HN 0.288 nan 8.360 nan 0.000 0.474 591 K N 0.757 121.159 120.400 0.002 0.000 2.472 591 K HA 0.227 4.545 4.320 -0.003 0.000 0.280 591 K C -0.115 176.415 176.600 -0.116 0.000 1.028 591 K CA 0.785 57.006 56.287 -0.111 0.000 1.045 591 K CB -0.265 32.171 32.500 -0.106 0.000 0.902 591 K HN 0.670 nan 8.250 nan 0.000 0.478 592 G N 1.362 109.988 108.800 -0.290 0.000 2.369 592 G HA2 -0.034 3.925 3.960 -0.003 0.000 0.295 592 G HA3 -0.034 3.925 3.960 -0.003 0.000 0.295 592 G C -1.382 173.303 174.900 -0.357 0.000 1.298 592 G CA -0.783 44.164 45.100 -0.255 0.000 0.940 592 G HN 0.466 nan 8.290 nan 0.000 0.536 593 V N 1.791 121.558 119.914 -0.246 0.000 2.732 593 V HA 0.624 4.742 4.120 -0.003 0.000 0.297 593 V C 0.093 175.903 176.094 -0.473 0.000 1.060 593 V CA -0.127 62.075 62.300 -0.164 0.000 1.038 593 V CB 1.221 33.031 31.823 -0.022 0.000 1.003 593 V HN 0.772 nan 8.190 nan 0.000 0.481 594 H N 2.309 121.423 119.070 0.074 0.000 3.046 594 H HA 0.320 4.874 4.556 -0.002 0.000 0.361 594 H C -1.661 173.740 175.328 0.123 0.000 1.235 594 H CA -0.556 55.536 56.048 0.073 0.000 1.146 594 H CB 1.999 31.748 29.762 -0.022 0.000 1.859 594 H HN 0.628 nan 8.280 nan 0.000 0.548 595 Y N 2.267 122.648 120.300 0.134 0.000 2.331 595 Y HA 0.401 4.950 4.550 -0.003 0.000 0.338 595 Y C -0.481 175.380 175.900 -0.065 0.000 0.992 595 Y CA -0.640 57.431 58.100 -0.048 0.000 1.121 595 Y CB 0.887 39.261 38.460 -0.143 0.000 1.184 595 Y HN 0.391 nan 8.280 nan 0.000 0.469 596 V N 2.461 122.074 119.914 -0.501 0.000 2.604 596 V HA 0.522 4.641 4.120 -0.003 0.000 0.305 596 V C -0.847 175.083 176.094 -0.275 0.000 1.043 596 V CA -0.979 61.111 62.300 -0.349 0.000 0.888 596 V CB 1.816 33.191 31.823 -0.746 0.000 0.995 596 V HN 0.660 nan 8.190 nan 0.000 0.429 597 D N 3.388 123.813 120.400 0.042 0.000 2.312 597 D HA 0.504 5.142 4.640 -0.003 0.000 0.252 597 D C -0.473 175.906 176.300 0.131 0.000 1.150 597 D CA 0.180 54.229 54.000 0.081 0.000 0.870 597 D CB 1.917 42.796 40.800 0.132 0.000 1.153 597 D HN 0.559 nan 8.370 nan 0.000 0.457 598 V N 1.979 121.930 119.914 0.062 0.000 2.419 598 V HA 0.482 4.601 4.120 -0.003 0.000 0.287 598 V C 0.405 176.531 176.094 0.053 0.000 1.017 598 V CA -1.028 61.324 62.300 0.088 0.000 0.844 598 V CB 1.304 33.182 31.823 0.091 0.000 1.011 598 V HN 0.629 nan 8.190 nan 0.000 0.429 599 A N 3.657 126.505 122.820 0.046 0.000 2.332 599 A HA 0.619 4.938 4.320 -0.003 0.000 0.258 599 A C 1.349 178.952 177.584 0.031 0.000 1.087 599 A CA -0.373 51.684 52.037 0.033 0.000 0.802 599 A CB 0.437 19.451 19.000 0.023 0.000 1.042 599 A HN 0.868 nan 8.150 nan 0.000 0.489 600 L N 0.378 121.617 121.223 0.026 0.000 2.054 600 L HA -0.276 4.062 4.340 -0.003 0.000 0.220 600 L C 1.845 178.701 176.870 -0.023 0.000 1.081 600 L CA 2.362 57.211 54.840 0.015 0.000 0.780 600 L CB -0.342 41.718 42.059 0.001 0.000 0.893 600 L HN 1.028 nan 8.230 nan 0.000 0.438 601 N N -0.744 117.936 118.700 -0.032 0.000 2.276 601 N HA 0.011 4.749 4.740 -0.003 0.000 0.212 601 N C -0.380 175.123 175.510 -0.012 0.000 1.127 601 N CA 0.024 53.042 53.050 -0.053 0.000 0.834 601 N CB 0.030 38.483 38.487 -0.058 0.000 1.014 601 N HN 0.404 nan 8.380 nan 0.000 0.491 602 E N -0.272 119.936 120.200 0.015 0.000 2.212 602 E HA 0.459 4.807 4.350 -0.003 0.000 0.268 602 E C -1.022 175.626 176.600 0.080 0.000 0.902 602 E CA -1.072 55.352 56.400 0.041 0.000 0.779 602 E CB 2.703 32.417 29.700 0.024 0.000 1.172 602 E HN -0.115 nan 8.360 nan 0.000 0.409 603 V N 4.232 124.223 119.914 0.128 0.000 2.357 603 V HA 0.377 4.495 4.120 -0.003 0.000 0.284 603 V C -2.219 174.030 176.094 0.258 0.000 1.018 603 V CA -1.698 60.716 62.300 0.190 0.000 0.841 603 V CB 1.073 32.978 31.823 0.137 0.000 0.991 603 V HN 0.590 nan 8.190 nan 0.000 0.437 604 P HA 0.854 nan 4.420 nan 0.000 0.287 604 P C -1.418 176.033 177.300 0.252 0.000 1.290 604 P CA -0.850 62.381 63.100 0.218 0.000 0.889 604 P CB 2.294 34.162 31.700 0.280 0.000 1.190 605 L N -2.820 118.449 121.223 0.077 0.000 2.948 605 L HA 0.580 4.918 4.340 -0.003 0.000 0.248 605 L C -1.975 174.827 176.870 -0.113 0.000 0.977 605 L CA -0.632 54.261 54.840 0.089 0.000 1.002 605 L CB 0.267 42.463 42.059 0.227 0.000 1.519 605 L HN 0.148 nan 8.230 nan 0.000 0.422 606 F N 1.651 121.671 119.950 0.116 0.000 2.532 606 F HA 0.803 5.329 4.527 -0.003 0.000 0.321 606 F C 0.001 175.840 175.800 0.065 0.000 1.089 606 F CA -0.697 57.369 58.000 0.109 0.000 0.926 606 F CB 2.095 41.147 39.000 0.087 0.000 1.168 606 F HN 0.392 nan 8.300 nan 0.000 0.459 607 I N 3.190 123.882 120.570 0.204 0.000 2.354 607 I HA 0.382 4.551 4.170 -0.003 0.000 0.292 607 I C 0.074 176.341 176.117 0.250 0.000 0.989 607 I CA -0.906 60.479 61.300 0.142 0.000 1.188 607 I CB 1.250 39.254 38.000 0.007 0.000 1.342 607 I HN 0.492 nan 8.210 nan 0.000 0.457 608 R N 3.108 123.753 120.500 0.241 0.000 2.734 608 R HA 0.084 4.422 4.340 -0.003 0.000 0.266 608 R C 0.382 176.880 176.300 0.329 0.000 1.044 608 R CA -0.176 56.077 56.100 0.256 0.000 1.128 608 R CB 0.603 31.023 30.300 0.199 0.000 1.010 608 R HN 0.641 nan 8.270 nan 0.000 0.461 609 S N 0.463 116.267 115.700 0.175 0.000 2.563 609 S HA 0.099 4.567 4.470 -0.003 0.000 0.294 609 S C 1.177 175.706 174.600 -0.119 0.000 1.279 609 S CA 1.063 59.134 58.200 -0.215 0.000 1.069 609 S CB 0.068 63.137 63.200 -0.219 0.000 0.828 609 S HN 0.825 nan 8.310 nan 0.000 0.497 610 G N 3.078 111.736 108.800 -0.236 0.000 2.136 610 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.242 610 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.242 610 G C -0.158 174.818 174.900 0.128 0.000 0.989 610 G CA 0.656 45.741 45.100 -0.024 0.000 0.682 610 G HN 0.803 nan 8.290 nan 0.000 0.522 611 K N -1.059 119.487 120.400 0.244 0.000 2.439 611 K HA 0.881 5.199 4.320 -0.003 0.000 0.260 611 K C 0.222 176.930 176.600 0.180 0.000 1.032 611 K CA 0.031 56.442 56.287 0.206 0.000 0.882 611 K CB 2.119 34.728 32.500 0.182 0.000 1.420 611 K HN 0.890 nan 8.250 nan 0.000 0.455 612 C N -1.046 118.315 119.300 0.101 0.000 3.332 612 C HA 0.883 5.342 4.460 -0.003 0.000 0.329 612 C C -1.281 173.616 174.990 -0.155 0.000 1.434 612 C CA -1.111 57.901 59.018 -0.011 0.000 1.314 612 C CB 0.172 27.924 27.740 0.020 0.000 1.664 612 C HN 0.903 nan 8.230 nan 0.000 0.457 613 I N -2.044 118.363 120.570 -0.272 0.000 2.827 613 I HA 0.809 4.977 4.170 -0.003 0.000 0.298 613 I C -3.062 172.878 176.117 -0.296 0.000 1.235 613 I CA -2.246 58.737 61.300 -0.529 0.000 1.021 613 I CB 2.572 40.042 38.000 -0.883 0.000 1.259 613 I HN 0.566 nan 8.210 nan 0.000 0.427 614 P HA 0.258 nan 4.420 nan 0.000 0.280 614 P C -0.916 176.387 177.300 0.004 0.000 1.244 614 P CA -0.271 62.810 63.100 -0.033 0.000 0.784 614 P CB 1.914 33.665 31.700 0.084 0.000 0.913 615 V N 2.827 122.762 119.914 0.034 0.000 2.409 615 V HA 0.475 4.594 4.120 -0.003 0.000 0.290 615 V C 0.655 176.804 176.094 0.093 0.000 1.017 615 V CA -0.859 61.499 62.300 0.096 0.000 0.841 615 V CB 1.128 33.021 31.823 0.117 0.000 1.003 615 V HN 0.752 nan 8.190 nan 0.000 0.426 616 A N 4.494 127.376 122.820 0.104 0.000 2.327 616 A HA 0.646 4.964 4.320 -0.003 0.000 0.255 616 A C 0.351 177.992 177.584 0.095 0.000 1.099 616 A CA -0.323 51.766 52.037 0.087 0.000 0.801 616 A CB 0.293 19.342 19.000 0.083 0.000 1.062 616 A HN 0.736 nan 8.150 nan 0.000 0.496 617 E N -0.251 119.992 120.200 0.072 0.000 2.345 617 E HA 0.472 4.820 4.350 -0.003 0.000 0.259 617 E C 0.258 176.900 176.600 0.070 0.000 1.117 617 E CA -0.093 56.346 56.400 0.066 0.000 0.913 617 E CB 0.802 30.526 29.700 0.039 0.000 1.057 617 E HN 0.716 nan 8.360 nan 0.000 0.432 618 A N 0.603 123.459 122.820 0.060 0.000 2.440 618 A HA 0.507 4.826 4.320 -0.003 0.000 0.251 618 A C -0.142 177.459 177.584 0.028 0.000 1.089 618 A CA 0.301 52.370 52.037 0.054 0.000 0.779 618 A CB 0.130 19.150 19.000 0.033 0.000 1.022 618 A HN 0.543 nan 8.150 nan 0.000 0.492 619 A N 1.516 124.358 122.820 0.037 0.000 2.469 619 A HA 0.668 4.987 4.320 -0.003 0.000 0.299 619 A C 0.134 177.642 177.584 -0.127 0.000 1.098 619 A CA -0.552 51.482 52.037 -0.005 0.000 0.737 619 A CB 0.902 19.934 19.000 0.054 0.000 1.312 619 A HN 0.802 nan 8.150 nan 0.000 0.414 620 E N -0.503 119.614 120.200 -0.139 0.000 2.479 620 E HA 0.175 4.523 4.350 -0.003 0.000 0.193 620 E C -0.036 176.431 176.600 -0.221 0.000 1.049 620 E CA 0.502 56.768 56.400 -0.223 0.000 0.870 620 E CB -0.028 29.616 29.700 -0.092 0.000 0.944 620 E HN 0.732 nan 8.360 nan 0.000 0.492 621 C N -3.996 115.265 119.300 -0.065 0.000 3.307 621 C HA 0.299 4.757 4.460 -0.003 0.000 0.333 621 C C 1.595 176.762 174.990 0.295 0.000 1.291 621 C CA -1.024 58.087 59.018 0.155 0.000 1.273 621 C CB 0.683 28.465 27.740 0.070 0.000 1.580 621 C HN -0.028 nan 8.230 nan 0.000 0.481 622 V N 1.950 122.073 119.914 0.347 0.000 2.332 622 V HA -0.250 3.868 4.120 -0.003 0.000 0.248 622 V C 2.743 178.879 176.094 0.070 0.000 1.055 622 V CA 2.787 65.190 62.300 0.171 0.000 1.038 622 V CB -0.758 31.114 31.823 0.082 0.000 0.651 622 V HN 1.056 nan 8.190 nan 0.000 0.450 623 K N -0.118 120.310 120.400 0.047 0.000 2.515 623 K HA -0.141 4.178 4.320 -0.003 0.000 0.196 623 K C 0.960 177.564 176.600 0.006 0.000 1.038 623 K CA 1.775 58.063 56.287 0.003 0.000 0.967 623 K CB -0.123 32.365 32.500 -0.019 0.000 0.780 623 K HN 0.355 nan 8.250 nan 0.000 0.483 624 D N 0.477 120.895 120.400 0.030 0.000 2.369 624 D HA 0.178 4.817 4.640 -0.003 0.000 0.211 624 D C 0.027 176.346 176.300 0.031 0.000 1.077 624 D CA -0.055 53.957 54.000 0.019 0.000 0.842 624 D CB 0.229 41.036 40.800 0.011 0.000 0.947 624 D HN 0.236 nan 8.370 nan 0.000 0.509 625 I N 1.082 121.682 120.570 0.049 0.000 2.588 625 I HA 0.005 4.174 4.170 -0.003 0.000 0.283 625 I C 0.337 176.473 176.117 0.032 0.000 1.119 625 I CA -0.094 61.240 61.300 0.057 0.000 1.419 625 I CB 0.714 38.756 38.000 0.070 0.000 1.394 625 I HN -0.238 nan 8.210 nan 0.000 0.562 626 D N 3.931 124.351 120.400 0.035 0.000 2.412 626 D HA 0.142 4.781 4.640 -0.003 0.000 0.224 626 D C 0.816 177.136 176.300 0.033 0.000 1.093 626 D CA -0.453 53.562 54.000 0.026 0.000 0.850 626 D CB 0.903 41.715 40.800 0.021 0.000 1.046 626 D HN 0.608 nan 8.370 nan 0.000 0.507 627 T N 0.380 114.951 114.554 0.029 0.000 3.086 627 T HA 0.076 4.425 4.350 -0.003 0.000 0.250 627 T C 1.279 176.002 174.700 0.038 0.000 1.074 627 T CA -0.196 61.928 62.100 0.041 0.000 0.988 627 T CB 0.158 69.051 68.868 0.041 0.000 0.988 627 T HN 0.177 nan 8.240 nan 0.000 0.530 628 E N 2.807 123.023 120.200 0.027 0.000 2.023 628 E HA -0.028 4.321 4.350 -0.003 0.000 0.196 628 E C 0.348 176.966 176.600 0.029 0.000 1.003 628 E CA 1.093 57.506 56.400 0.023 0.000 0.809 628 E CB -0.221 29.488 29.700 0.015 0.000 0.755 628 E HN 0.634 nan 8.360 nan 0.000 0.449 629 N N 0.078 118.795 118.700 0.028 0.000 2.776 629 N HA 0.230 4.968 4.740 -0.003 0.000 0.245 629 N C -0.947 174.582 175.510 0.032 0.000 1.121 629 N CA -0.106 52.961 53.050 0.028 0.000 0.852 629 N CB 0.864 39.362 38.487 0.019 0.000 1.142 629 N HN -0.066 nan 8.380 nan 0.000 0.514 630 M N 1.166 120.791 119.600 0.041 0.000 2.238 630 M HA 0.224 4.702 4.480 -0.003 0.000 0.350 630 M C 0.222 176.541 176.300 0.031 0.000 1.138 630 M CA -0.583 54.743 55.300 0.044 0.000 1.040 630 M CB 1.652 34.289 32.600 0.062 0.000 1.639 630 M HN 0.347 nan 8.290 nan 0.000 0.451 631 Q N 2.702 122.513 119.800 0.018 0.000 2.315 631 Q HA 0.168 4.506 4.340 -0.003 0.000 0.289 631 Q C -1.499 174.495 176.000 -0.010 0.000 1.044 631 Q CA 0.402 56.204 55.803 -0.003 0.000 0.920 631 Q CB 0.588 29.315 28.738 -0.018 0.000 1.214 631 Q HN 0.620 nan 8.270 nan 0.000 0.392 632 L N 5.235 126.448 121.223 -0.016 0.000 2.282 632 L HA 0.428 4.767 4.340 -0.003 0.000 0.288 632 L C -0.478 176.353 176.870 -0.066 0.000 1.033 632 L CA -0.713 54.111 54.840 -0.028 0.000 0.807 632 L CB 1.192 43.255 42.059 0.006 0.000 1.209 632 L HN 0.586 nan 8.230 nan 0.000 0.423 633 I N 2.776 123.283 120.570 -0.105 0.000 2.378 633 I HA 0.764 4.932 4.170 -0.003 0.000 0.291 633 I C 0.585 176.607 176.117 -0.158 0.000 0.992 633 I CA -0.081 61.131 61.300 -0.148 0.000 1.154 633 I CB 1.011 38.897 38.000 -0.189 0.000 1.315 633 I HN 0.816 nan 8.210 nan 0.000 0.448 634 G N 5.801 114.489 108.800 -0.187 0.000 2.366 634 G HA2 0.036 3.994 3.960 -0.003 0.000 0.190 634 G HA3 0.036 3.994 3.960 -0.003 0.000 0.190 634 G C -1.772 172.959 174.900 -0.282 0.000 1.299 634 G CA -0.669 44.294 45.100 -0.228 0.000 1.056 634 G HN 0.271 nan 8.290 nan 0.000 0.468 635 Y N 1.283 121.584 120.300 0.000 0.000 2.432 635 Y HA 0.607 5.156 4.550 -0.003 0.000 0.322 635 Y C 0.723 176.631 175.900 0.013 0.000 1.246 635 Y CA -0.503 57.603 58.100 0.010 0.000 1.268 635 Y CB 0.949 39.422 38.460 0.023 0.000 1.276 635 Y HN 0.272 nan 8.280 nan 0.000 0.499 636 E N 0.537 120.864 120.200 0.212 0.000 2.360 636 E HA 0.225 4.573 4.350 -0.003 0.000 0.269 636 E C 0.717 177.380 176.600 0.105 0.000 1.022 636 E CA 0.427 56.898 56.400 0.118 0.000 0.887 636 E CB 0.565 30.319 29.700 0.091 0.000 0.990 636 E HN 0.812 nan 8.360 nan 0.000 0.426 637 G N 2.581 111.427 108.800 0.078 0.000 2.305 637 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.287 637 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.287 637 G C 0.279 175.226 174.900 0.077 0.000 1.036 637 G CA 0.814 45.954 45.100 0.067 0.000 0.887 637 G HN 0.605 nan 8.290 nan 0.000 0.505 638 S N -1.377 114.383 115.700 0.100 0.000 2.722 638 S HA 0.873 5.341 4.470 -0.003 0.000 0.292 638 S C -0.027 174.642 174.600 0.115 0.000 1.135 638 S CA -0.014 58.253 58.200 0.112 0.000 1.003 638 S CB 2.462 65.752 63.200 0.149 0.000 1.067 638 S HN 0.766 nan 8.310 nan 0.000 0.546 639 S N 0.963 116.740 115.700 0.128 0.000 2.532 639 S HA 0.527 4.995 4.470 -0.003 0.000 0.299 639 S C -1.766 172.959 174.600 0.209 0.000 1.105 639 S CA -0.533 57.749 58.200 0.137 0.000 1.018 639 S CB 0.838 64.091 63.200 0.089 0.000 1.021 639 S HN 0.687 nan 8.310 nan 0.000 0.483 640 Y N 2.096 122.451 120.300 0.091 0.000 2.350 640 Y HA 0.432 4.980 4.550 -0.003 0.000 0.338 640 Y C -0.334 175.641 175.900 0.125 0.000 0.961 640 Y CA -0.554 57.618 58.100 0.119 0.000 1.100 640 Y CB 1.200 39.740 38.460 0.133 0.000 1.179 640 Y HN 0.549 nan 8.280 nan 0.000 0.454 641 T N 8.190 122.394 114.554 -0.583 0.000 2.747 641 T HA 0.231 4.579 4.350 -0.003 0.000 0.301 641 T C -0.644 173.666 174.700 -0.651 0.000 0.952 641 T CA -0.325 61.532 62.100 -0.404 0.000 0.983 641 T CB -0.086 68.694 68.868 -0.147 0.000 0.930 641 T HN 0.552 nan 8.240 nan 0.000 0.494 642 L N 5.651 126.724 121.223 -0.250 0.000 2.278 642 L HA 0.407 4.745 4.340 -0.003 0.000 0.287 642 L C -0.552 176.313 176.870 -0.008 0.000 1.072 642 L CA -0.641 54.201 54.840 0.002 0.000 0.819 642 L CB -0.026 42.154 42.059 0.201 0.000 1.176 642 L HN 0.629 nan 8.230 nan 0.000 0.435 643 Y N 5.776 125.978 120.300 -0.165 0.000 2.316 643 Y HA 0.480 5.028 4.550 -0.003 0.000 0.331 643 Y C -0.108 175.708 175.900 -0.140 0.000 1.083 643 Y CA -0.147 57.748 58.100 -0.341 0.000 1.206 643 Y CB 0.661 38.833 38.460 -0.479 0.000 1.195 643 Y HN 0.775 nan 8.280 nan 0.000 0.497 644 E N 4.078 124.061 120.200 -0.362 0.000 2.390 644 E HA 0.517 4.865 4.350 -0.003 0.000 0.277 644 E C -1.999 174.456 176.600 -0.242 0.000 0.939 644 E CA -0.977 55.393 56.400 -0.051 0.000 0.769 644 E CB 2.468 32.178 29.700 0.016 0.000 1.251 644 E HN 0.612 nan 8.360 nan 0.000 0.450 645 D N 0.187 120.610 120.400 0.039 0.000 2.921 645 D HA 0.092 4.730 4.640 -0.003 0.000 0.329 645 D C 0.067 176.389 176.300 0.036 0.000 1.293 645 D CA -0.314 53.693 54.000 0.010 0.000 0.964 645 D CB -0.174 40.684 40.800 0.096 0.000 1.435 645 D HN 0.437 nan 8.370 nan 0.000 0.548 646 D N -0.907 119.514 120.400 0.035 0.000 2.378 646 D HA 0.092 4.731 4.640 -0.003 0.000 0.227 646 D C 1.636 177.911 176.300 -0.041 0.000 1.012 646 D CA 0.901 54.902 54.000 0.003 0.000 0.905 646 D CB -0.736 40.093 40.800 0.049 0.000 0.895 646 D HN 0.953 nan 8.370 nan 0.000 0.532 647 G N 0.554 109.361 108.800 0.011 0.000 2.212 647 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.267 647 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.267 647 G C 0.875 175.722 174.900 -0.088 0.000 1.002 647 G CA 1.017 46.098 45.100 -0.030 0.000 0.729 647 G HN 0.519 nan 8.290 nan 0.000 0.517 648 I N -1.914 118.569 120.570 -0.145 0.000 3.739 648 I HA 0.248 4.416 4.170 -0.003 0.000 0.272 648 I C 1.527 177.416 176.117 -0.380 0.000 1.167 648 I CA -0.138 60.963 61.300 -0.330 0.000 1.386 648 I CB 0.014 37.695 38.000 -0.532 0.000 1.490 648 I HN 0.190 nan 8.210 nan 0.000 0.452 649 H N 0.692 119.727 119.070 -0.058 0.000 2.584 649 H HA 0.311 4.865 4.556 -0.003 0.000 0.299 649 H C -0.109 175.128 175.328 -0.151 0.000 1.548 649 H CA -0.443 55.550 56.048 -0.092 0.000 1.544 649 H CB 0.628 30.334 29.762 -0.095 0.000 1.732 649 H HN -0.139 nan 8.280 nan 0.000 0.813 650 K N 0.526 120.854 120.400 -0.121 0.000 2.861 650 K HA 0.094 4.413 4.320 -0.003 0.000 0.210 650 K C -0.721 175.347 176.600 -0.887 0.000 1.112 650 K CA -0.043 55.899 56.287 -0.575 0.000 1.076 650 K CB 0.433 32.775 32.500 -0.264 0.000 0.853 650 K HN 0.379 nan 8.250 nan 0.000 0.463 651 D N 0.321 120.393 120.400 -0.547 0.000 2.524 651 D HA 0.075 4.713 4.640 -0.003 0.000 0.222 651 D C 0.030 176.211 176.300 -0.199 0.000 1.142 651 D CA -0.336 53.468 54.000 -0.327 0.000 0.973 651 D CB 0.259 40.976 40.800 -0.140 0.000 1.025 651 D HN 0.150 nan 8.370 nan 0.000 0.519 652 Y N -0.203 120.156 120.300 0.099 0.000 2.503 652 Y HA 0.163 4.711 4.550 -0.003 0.000 0.278 652 Y C 1.191 177.207 175.900 0.193 0.000 1.111 652 Y CA -0.253 57.952 58.100 0.173 0.000 1.270 652 Y CB 0.264 38.800 38.460 0.127 0.000 1.063 652 Y HN 0.197 nan 8.280 nan 0.000 0.548 653 D N 1.595 122.138 120.400 0.237 0.000 2.557 653 D HA 0.175 4.813 4.640 -0.003 0.000 0.236 653 D C -0.773 175.608 176.300 0.135 0.000 1.154 653 D CA 0.013 54.133 54.000 0.200 0.000 0.985 653 D CB -0.134 40.748 40.800 0.136 0.000 1.010 653 D HN -0.064 nan 8.370 nan 0.000 0.516 654 K N 1.598 122.096 120.400 0.163 0.000 2.535 654 K HA 0.124 4.442 4.320 -0.003 0.000 0.251 654 K C 1.096 177.777 176.600 0.135 0.000 0.942 654 K CA -0.565 55.779 56.287 0.094 0.000 0.798 654 K CB 1.912 34.433 32.500 0.036 0.000 1.267 654 K HN 0.158 nan 8.250 nan 0.000 0.434 655 K N 0.452 120.903 120.400 0.085 0.000 2.218 655 K HA -0.187 4.132 4.320 -0.003 0.000 0.205 655 K C 0.508 177.168 176.600 0.099 0.000 1.046 655 K CA 1.715 58.053 56.287 0.084 0.000 0.933 655 K CB 0.138 32.651 32.500 0.023 0.000 0.728 655 K HN 0.369 nan 8.250 nan 0.000 0.454 656 E N 0.804 121.027 120.200 0.040 0.000 2.347 656 E HA -0.040 4.309 4.350 -0.003 0.000 0.196 656 E C 1.285 177.838 176.600 -0.078 0.000 1.008 656 E CA 0.569 56.964 56.400 -0.009 0.000 0.852 656 E CB 0.007 29.691 29.700 -0.026 0.000 0.783 656 E HN 0.382 nan 8.360 nan 0.000 0.505 657 N N -0.376 118.239 118.700 -0.141 0.000 2.396 657 N HA -0.075 4.663 4.740 -0.003 0.000 0.180 657 N C -0.409 174.722 175.510 -0.631 0.000 1.028 657 N CA 0.686 53.413 53.050 -0.537 0.000 0.893 657 N CB 0.129 38.058 38.487 -0.931 0.000 0.967 657 N HN 0.229 nan 8.380 nan 0.000 0.440 658 Y N 0.505 120.683 120.300 -0.203 0.000 2.361 658 Y HA 0.422 4.970 4.550 -0.003 0.000 0.332 658 Y C 0.606 176.463 175.900 -0.072 0.000 1.101 658 Y CA -1.150 56.882 58.100 -0.113 0.000 1.137 658 Y CB 1.300 39.725 38.460 -0.059 0.000 1.207 658 Y HN -0.105 nan 8.280 nan 0.000 0.463 659 R N 0.313 120.863 120.500 0.084 0.000 2.584 659 R HA 0.707 5.046 4.340 -0.003 0.000 0.276 659 R C -2.376 173.957 176.300 0.055 0.000 1.046 659 R CA -0.911 55.227 56.100 0.063 0.000 0.906 659 R CB 1.115 31.438 30.300 0.039 0.000 1.215 659 R HN 0.443 nan 8.270 nan 0.000 0.449 660 V N 5.036 124.978 119.914 0.048 0.000 2.455 660 V HA 0.223 4.341 4.120 -0.003 0.000 0.273 660 V C 0.227 176.361 176.094 0.068 0.000 1.045 660 V CA -0.249 62.077 62.300 0.044 0.000 0.976 660 V CB 0.836 32.678 31.823 0.033 0.000 0.993 660 V HN 0.570 nan 8.190 nan 0.000 0.475 661 L N 5.129 126.415 121.223 0.104 0.000 2.343 661 L HA 0.641 4.979 4.340 -0.003 0.000 0.275 661 L C 0.154 177.094 176.870 0.117 0.000 1.056 661 L CA -0.208 54.707 54.840 0.124 0.000 0.804 661 L CB 1.876 44.048 42.059 0.188 0.000 1.203 661 L HN 0.580 nan 8.230 nan 0.000 0.440 662 T N 1.352 115.960 114.554 0.090 0.000 2.881 662 T HA 0.331 4.680 4.350 -0.003 0.000 0.290 662 T C -0.372 174.368 174.700 0.066 0.000 1.000 662 T CA -0.801 61.346 62.100 0.079 0.000 0.978 662 T CB 2.422 71.327 68.868 0.060 0.000 0.997 662 T HN 0.432 nan 8.240 nan 0.000 0.443 663 K N 0.000 120.440 120.400 0.067 0.000 2.780 663 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 663 K CA 0.000 56.316 56.287 0.048 0.000 0.838 663 K CB 0.000 32.528 32.500 0.046 0.000 1.064 663 K HN 0.000 nan 8.250 nan 0.000 0.543