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 2v7y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKIIGIDLG TTNSCVAVLE GGEVKVIPNP EGNRTTPSVV AFKNGERLVG DATA SEQUENCE EVAKRQAITN PNTIISIKRH MGTDYKVEIE GKQYTPQEIS AIILQYLKSY DATA SEQUENCE AEDYLGEPVT RAVITVPAYF NDAQRQATKD AGRIAGLEVE RIINEPTAAA DATA SEQUENCE LAYGLDKEED QTILVYDLGG GTFDVSILEL GDGVFEVKAT AGDNHLGGDD DATA SEQUENCE FDQVIIDYLV NQFKQEHGID LSKDKMALQR LKDAAEKAKK ELSGVTQTQI DATA SEQUENCE SLPFISANEN GPLHLEMTLT RAKFEELSAH LVERTMGPVR QALQDAGLTP DATA SEQUENCE ADIDKVILVG GSTRIPAVQE AIKRELGKEP HKGVNPDEVV AIGAAIQGGV DATA SEQUENCE IAGEVKDVVL LDVTPLSLGI ETMGGVFTKL IERNTTIPTS KSQVFTTAAD DATA SEQUENCE NQTTVDIHVL QGERPMAADN KSLGRFQLTG IPPAPRGVPQ IEVTFDIDAN DATA SEQUENCE GIVHVRAKDL GTNKEQSITI KSSSGLSEEE IQRMIKEAEE NAEADRKRKE DATA SEQUENCE AAEL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 S N 1.365 117.066 115.700 0.001 0.000 2.537 2 S HA 0.150 4.617 4.470 -0.005 0.000 0.280 2 S C -0.059 174.543 174.600 0.003 0.000 1.335 2 S CA 0.534 58.734 58.200 0.001 0.000 1.025 2 S CB 0.481 63.681 63.200 -0.001 0.000 0.836 2 S HN 0.658 nan 8.310 nan 0.000 0.523 3 K N 1.508 121.911 120.400 0.004 0.000 2.106 3 K HA 0.576 4.894 4.320 -0.005 0.000 0.246 3 K C -0.723 175.878 176.600 0.002 0.000 0.987 3 K CA -0.298 55.993 56.287 0.007 0.000 0.904 3 K CB 0.807 33.316 32.500 0.015 0.000 1.071 3 K HN 0.575 nan 8.250 nan 0.000 0.453 4 I N 4.492 125.063 120.570 0.001 0.000 2.337 4 I HA 0.257 4.424 4.170 -0.005 0.000 0.285 4 I C -0.051 176.061 176.117 -0.008 0.000 1.041 4 I CA -0.672 60.626 61.300 -0.004 0.000 1.199 4 I CB 0.400 38.399 38.000 -0.002 0.000 1.370 4 I HN 0.498 nan 8.210 nan 0.000 0.470 5 I N 2.576 123.136 120.570 -0.016 0.000 2.696 5 I HA 0.537 4.705 4.170 -0.005 0.000 0.284 5 I C 0.684 176.783 176.117 -0.029 0.000 1.129 5 I CA -0.119 61.165 61.300 -0.027 0.000 1.410 5 I CB 0.635 38.606 38.000 -0.048 0.000 1.399 5 I HN 0.527 nan 8.210 nan 0.000 0.579 6 G N 6.573 115.354 108.800 -0.031 0.000 2.322 6 G HA2 0.632 4.589 3.960 -0.005 0.000 0.309 6 G HA3 0.632 4.589 3.960 -0.005 0.000 0.309 6 G C -0.663 174.215 174.900 -0.037 0.000 1.121 6 G CA -0.691 44.391 45.100 -0.030 0.000 0.886 6 G HN 0.638 nan 8.290 nan 0.000 0.447 7 I N 2.183 122.732 120.570 -0.035 0.000 2.389 7 I HA 0.198 4.365 4.170 -0.005 0.000 0.288 7 I C -0.995 175.102 176.117 -0.033 0.000 0.999 7 I CA -0.819 60.460 61.300 -0.035 0.000 1.129 7 I CB 2.292 40.272 38.000 -0.033 0.000 1.288 7 I HN 0.343 nan 8.210 nan 0.000 0.444 8 D N 7.563 127.945 120.400 -0.030 0.000 2.467 8 D HA 0.163 4.800 4.640 -0.005 0.000 0.220 8 D C -0.821 175.464 176.300 -0.025 0.000 1.103 8 D CA -0.469 53.509 54.000 -0.037 0.000 0.886 8 D CB 1.189 41.969 40.800 -0.033 0.000 1.025 8 D HN 0.271 nan 8.370 nan 0.000 0.514 9 L N 4.791 125.996 121.223 -0.030 0.000 2.358 9 L HA 0.533 4.870 4.340 -0.005 0.000 0.274 9 L C 0.425 177.282 176.870 -0.021 0.000 1.136 9 L CA -0.214 54.619 54.840 -0.010 0.000 0.970 9 L CB 0.375 42.437 42.059 0.004 0.000 1.314 9 L HN 0.366 nan 8.230 nan 0.000 0.427 10 G N 1.609 110.399 108.800 -0.016 0.000 2.528 10 G HA2 0.313 4.270 3.960 -0.005 0.000 0.289 10 G HA3 0.313 4.270 3.960 -0.005 0.000 0.289 10 G C 0.606 175.505 174.900 -0.001 0.000 1.192 10 G CA 0.024 45.111 45.100 -0.023 0.000 0.921 10 G HN 0.501 nan 8.290 nan 0.000 0.512 11 T N 0.203 114.756 114.554 -0.003 0.000 2.759 11 T HA -0.109 4.238 4.350 -0.005 0.000 0.269 11 T C 2.339 177.051 174.700 0.020 0.000 1.042 11 T CA 2.135 64.243 62.100 0.014 0.000 1.140 11 T CB -0.105 68.768 68.868 0.008 0.000 0.864 11 T HN 0.484 nan 8.240 nan 0.000 0.455 12 T N 0.670 115.233 114.554 0.016 0.000 3.056 12 T HA 0.205 4.552 4.350 -0.005 0.000 0.243 12 T C 0.648 175.356 174.700 0.014 0.000 0.995 12 T CA -0.073 62.038 62.100 0.019 0.000 1.091 12 T CB 0.307 69.190 68.868 0.024 0.000 0.990 12 T HN 0.157 nan 8.240 nan 0.000 0.464 13 N N 0.723 119.431 118.700 0.013 0.000 2.321 13 N HA 0.613 5.350 4.740 -0.005 0.000 0.290 13 N C -1.448 174.072 175.510 0.018 0.000 1.212 13 N CA -0.367 52.693 53.050 0.016 0.000 0.767 13 N CB 2.377 40.873 38.487 0.015 0.000 1.494 13 N HN 0.016 nan 8.380 nan 0.000 0.479 14 S N 0.067 115.787 115.700 0.034 0.000 2.568 14 S HA 0.669 5.136 4.470 -0.005 0.000 0.293 14 S C -1.033 173.602 174.600 0.059 0.000 1.089 14 S CA -0.569 57.654 58.200 0.039 0.000 0.945 14 S CB 1.940 65.171 63.200 0.051 0.000 1.077 14 S HN 0.657 nan 8.310 nan 0.000 0.485 15 C N 2.316 121.640 119.300 0.040 0.000 2.985 15 C HA 0.859 5.316 4.460 -0.005 0.000 0.314 15 C C -1.009 173.990 174.990 0.015 0.000 1.215 15 C CA -0.332 58.714 59.018 0.046 0.000 1.414 15 C CB 0.778 28.529 27.740 0.020 0.000 1.842 15 C HN 0.810 nan 8.230 nan 0.000 0.477 16 V N 5.026 124.949 119.914 0.014 0.000 2.588 16 V HA 0.960 5.078 4.120 -0.005 0.000 0.304 16 V C -0.214 175.851 176.094 -0.048 0.000 1.042 16 V CA 0.523 62.798 62.300 -0.042 0.000 0.877 16 V CB 1.536 33.284 31.823 -0.124 0.000 0.996 16 V HN 1.618 nan 8.190 nan 0.000 0.425 17 A N 4.965 127.753 122.820 -0.054 0.000 2.469 17 A HA 0.989 5.306 4.320 -0.005 0.000 0.299 17 A C -1.200 176.357 177.584 -0.045 0.000 1.098 17 A CA -0.426 51.576 52.037 -0.058 0.000 0.737 17 A CB 2.202 21.174 19.000 -0.045 0.000 1.312 17 A HN 1.853 nan 8.150 nan 0.000 0.414 18 V N 0.849 120.742 119.914 -0.035 0.000 3.087 18 V HA 0.615 4.732 4.120 -0.005 0.000 0.306 18 V C -1.708 174.394 176.094 0.013 0.000 1.187 18 V CA -0.653 61.646 62.300 -0.003 0.000 0.999 18 V CB 2.061 33.899 31.823 0.025 0.000 1.049 18 V HN 1.144 nan 8.190 nan 0.000 0.431 19 L N 5.455 126.689 121.223 0.018 0.000 2.261 19 L HA 0.621 4.959 4.340 -0.005 0.000 0.289 19 L C -0.143 176.748 176.870 0.036 0.000 1.059 19 L CA 0.544 55.397 54.840 0.022 0.000 0.816 19 L CB 0.733 42.800 42.059 0.014 0.000 1.191 19 L HN 0.808 nan 8.230 nan 0.000 0.431 20 E N 4.057 124.285 120.200 0.048 0.000 2.234 20 E HA 0.747 5.094 4.350 -0.005 0.000 0.266 20 E C 0.255 176.878 176.600 0.038 0.000 0.877 20 E CA -0.517 55.914 56.400 0.053 0.000 0.758 20 E CB 1.494 31.249 29.700 0.090 0.000 1.170 20 E HN 0.822 nan 8.360 nan 0.000 0.415 21 G N 2.496 111.311 108.800 0.025 0.000 2.514 21 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.265 21 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.265 21 G C 0.529 175.439 174.900 0.016 0.000 1.150 21 G CA -0.126 44.985 45.100 0.018 0.000 0.959 21 G HN 1.154 nan 8.290 nan 0.000 0.556 22 G N -0.051 108.757 108.800 0.014 0.000 3.651 22 G HA2 0.529 4.486 3.960 -0.005 0.000 0.279 22 G HA3 0.529 4.486 3.960 -0.005 0.000 0.279 22 G C 0.103 175.010 174.900 0.010 0.000 1.024 22 G CA 0.656 45.763 45.100 0.011 0.000 0.813 22 G HN 0.542 nan 8.290 nan 0.000 0.518 23 E N 0.263 120.471 120.200 0.014 0.000 2.227 23 E HA 0.423 4.770 4.350 -0.005 0.000 0.268 23 E C -0.824 175.783 176.600 0.011 0.000 0.907 23 E CA -0.636 55.770 56.400 0.010 0.000 0.786 23 E CB 2.957 32.664 29.700 0.012 0.000 1.191 23 E HN -0.114 nan 8.360 nan 0.000 0.411 24 V N 2.395 122.309 119.914 -0.001 0.000 2.498 24 V HA 0.199 4.317 4.120 -0.005 0.000 0.279 24 V C 0.186 176.272 176.094 -0.012 0.000 1.048 24 V CA -0.274 62.022 62.300 -0.007 0.000 0.967 24 V CB 1.096 32.907 31.823 -0.019 0.000 0.988 24 V HN 0.490 nan 8.190 nan 0.000 0.473 25 K N 4.016 124.408 120.400 -0.014 0.000 2.345 25 K HA 0.605 4.922 4.320 -0.005 0.000 0.255 25 K C -1.235 175.308 176.600 -0.095 0.000 0.934 25 K CA -0.504 55.761 56.287 -0.037 0.000 0.801 25 K CB 1.922 34.425 32.500 0.004 0.000 1.137 25 K HN 0.409 nan 8.250 nan 0.000 0.424 26 V N 6.072 125.925 119.914 -0.101 0.000 2.488 26 V HA 0.274 4.391 4.120 -0.005 0.000 0.277 26 V C 0.260 176.239 176.094 -0.192 0.000 1.046 26 V CA -0.521 61.715 62.300 -0.107 0.000 0.986 26 V CB 0.726 32.510 31.823 -0.066 0.000 0.989 26 V HN 0.698 nan 8.190 nan 0.000 0.475 27 I N 8.535 128.986 120.570 -0.199 0.000 2.379 27 I HA 0.253 4.421 4.170 -0.005 0.000 0.290 27 I C -1.835 174.252 176.117 -0.050 0.000 1.063 27 I CA -1.633 59.495 61.300 -0.287 0.000 1.351 27 I CB 1.203 39.081 38.000 -0.202 0.000 1.410 27 I HN 0.445 nan 8.210 nan 0.000 0.505 28 P HA 0.068 nan 4.420 nan 0.000 0.271 28 P C -1.069 175.992 177.300 -0.399 0.000 1.218 28 P CA -0.382 62.621 63.100 -0.162 0.000 0.780 28 P CB 0.668 32.305 31.700 -0.105 0.000 0.901 29 N N 3.111 121.399 118.700 -0.688 0.000 2.405 29 N HA 0.196 4.933 4.740 -0.005 0.000 0.269 29 N C -1.963 173.181 175.510 -0.609 0.000 1.249 29 N CA -2.157 50.054 53.050 -1.398 0.000 0.974 29 N CB -1.474 36.375 38.487 -1.063 0.000 1.204 29 N HN 0.102 nan 8.380 nan 0.000 0.565 30 P HA -0.202 nan 4.420 nan 0.000 0.218 30 P C 0.252 177.488 177.300 -0.106 0.000 1.150 30 P CA 1.739 64.730 63.100 -0.183 0.000 0.841 30 P CB -0.007 31.635 31.700 -0.096 0.000 0.784 31 E N -1.685 118.454 120.200 -0.102 0.000 2.437 31 E HA 0.240 4.587 4.350 -0.005 0.000 0.195 31 E C 0.969 177.527 176.600 -0.070 0.000 1.029 31 E CA 0.421 56.785 56.400 -0.061 0.000 0.948 31 E CB -0.660 29.021 29.700 -0.031 0.000 1.082 31 E HN 0.174 nan 8.360 nan 0.000 0.456 32 G N 1.535 110.275 108.800 -0.101 0.000 2.179 32 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.260 32 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.260 32 G C -0.144 174.707 174.900 -0.083 0.000 0.977 32 G CA 0.033 45.084 45.100 -0.081 0.000 0.641 32 G HN 0.333 nan 8.290 nan 0.000 0.533 33 N N -0.470 118.169 118.700 -0.101 0.000 2.487 33 N HA 0.535 5.272 4.740 -0.005 0.000 0.292 33 N C 1.099 176.557 175.510 -0.086 0.000 1.108 33 N CA -0.549 52.456 53.050 -0.074 0.000 0.956 33 N CB 1.218 39.674 38.487 -0.052 0.000 1.176 33 N HN 0.105 nan 8.380 nan 0.000 0.484 34 R N -0.504 119.966 120.500 -0.050 0.000 2.275 34 R HA 0.043 4.380 4.340 -0.005 0.000 0.199 34 R C 0.353 176.661 176.300 0.012 0.000 0.989 34 R CA 0.584 56.666 56.100 -0.030 0.000 1.016 34 R CB 0.037 30.319 30.300 -0.030 0.000 0.918 34 R HN 0.699 nan 8.270 nan 0.000 0.473 35 T N -2.893 111.668 114.554 0.012 0.000 2.876 35 T HA 0.505 4.852 4.350 -0.005 0.000 0.289 35 T C -0.297 174.430 174.700 0.046 0.000 1.014 35 T CA -0.838 61.286 62.100 0.039 0.000 0.986 35 T CB 2.271 71.151 68.868 0.020 0.000 1.021 35 T HN 0.001 nan 8.240 nan 0.000 0.458 36 T N 0.733 115.337 114.554 0.083 0.000 2.861 36 T HA 0.626 4.973 4.350 -0.005 0.000 0.287 36 T C -3.122 171.599 174.700 0.035 0.000 1.003 36 T CA -2.273 59.871 62.100 0.074 0.000 0.977 36 T CB 1.237 70.216 68.868 0.185 0.000 0.996 36 T HN 0.395 nan 8.240 nan 0.000 0.448 37 P HA 0.119 nan 4.420 nan 0.000 0.262 37 P C -0.222 177.062 177.300 -0.027 0.000 1.182 37 P CA 0.049 63.139 63.100 -0.015 0.000 0.761 37 P CB 0.309 31.991 31.700 -0.030 0.000 0.795 38 S N 2.126 117.821 115.700 -0.008 0.000 4.183 38 S HA 0.288 4.755 4.470 -0.005 0.000 0.195 38 S C 0.201 174.793 174.600 -0.014 0.000 1.421 38 S CA -0.339 57.857 58.200 -0.006 0.000 0.920 38 S CB -0.866 62.342 63.200 0.014 0.000 1.525 38 S HN 0.407 nan 8.310 nan 0.000 0.447 39 V N 0.351 120.237 119.914 -0.048 0.000 2.888 39 V HA 0.797 4.915 4.120 -0.005 0.000 0.309 39 V C -1.057 174.974 176.094 -0.104 0.000 1.114 39 V CA -0.624 61.648 62.300 -0.047 0.000 0.940 39 V CB 2.209 34.015 31.823 -0.029 0.000 1.021 39 V HN 0.106 nan 8.190 nan 0.000 0.426 40 V N 4.746 124.598 119.914 -0.104 0.000 2.540 40 V HA 0.945 5.063 4.120 -0.005 0.000 0.302 40 V C 0.355 176.330 176.094 -0.199 0.000 1.035 40 V CA 0.112 62.283 62.300 -0.216 0.000 0.873 40 V CB 1.555 33.211 31.823 -0.279 0.000 0.992 40 V HN 1.458 nan 8.190 nan 0.000 0.428 41 A N 4.108 126.768 122.820 -0.266 0.000 2.355 41 A HA 0.884 5.201 4.320 -0.005 0.000 0.317 41 A C -1.099 176.350 177.584 -0.226 0.000 1.094 41 A CA -0.405 51.549 52.037 -0.137 0.000 0.764 41 A CB 0.857 19.817 19.000 -0.067 0.000 1.230 41 A HN 0.690 nan 8.150 nan 0.000 0.448 42 F N 2.416 122.326 119.950 -0.066 0.000 2.300 42 F HA 0.307 4.831 4.527 -0.005 0.000 0.364 42 F C 1.249 177.034 175.800 -0.026 0.000 1.090 42 F CA -0.351 57.616 58.000 -0.056 0.000 1.200 42 F CB 1.442 40.397 39.000 -0.075 0.000 1.493 42 F HN 0.868 nan 8.300 nan 0.000 0.518 43 K N 2.236 122.691 120.400 0.092 0.000 2.056 43 K HA 0.076 4.393 4.320 -0.005 0.000 0.205 43 K C 0.162 176.807 176.600 0.074 0.000 1.035 43 K CA 0.994 57.323 56.287 0.069 0.000 0.955 43 K CB 0.151 32.669 32.500 0.029 0.000 0.769 43 K HN 0.482 nan 8.250 nan 0.000 0.447 44 N N -0.770 117.965 118.700 0.058 0.000 2.711 44 N HA 0.202 4.939 4.740 -0.005 0.000 0.263 44 N C -0.797 174.752 175.510 0.064 0.000 1.667 44 N CA 0.174 53.260 53.050 0.059 0.000 0.785 44 N CB 1.332 39.842 38.487 0.039 0.000 1.231 44 N HN 0.583 nan 8.380 nan 0.000 0.503 45 G N -0.463 108.400 108.800 0.104 0.000 2.363 45 G HA2 -0.361 3.596 3.960 -0.005 0.000 0.238 45 G HA3 -0.361 3.596 3.960 -0.005 0.000 0.238 45 G C 0.218 175.192 174.900 0.124 0.000 1.062 45 G CA 0.328 45.506 45.100 0.129 0.000 0.629 45 G HN 0.631 nan 8.290 nan 0.000 0.514 46 E N 1.981 122.223 120.200 0.070 0.000 2.383 46 E HA 0.488 4.835 4.350 -0.005 0.000 0.257 46 E C 0.645 177.223 176.600 -0.037 0.000 1.079 46 E CA 0.438 56.852 56.400 0.024 0.000 0.934 46 E CB -0.379 29.329 29.700 0.014 0.000 0.978 46 E HN 0.783 nan 8.360 nan 0.000 0.462 47 R N 2.112 122.548 120.500 -0.107 0.000 2.457 47 R HA 0.235 4.572 4.340 -0.005 0.000 0.335 47 R C -0.110 176.043 176.300 -0.245 0.000 1.003 47 R CA 0.062 55.969 56.100 -0.321 0.000 1.003 47 R CB -0.281 29.832 30.300 -0.312 0.000 0.950 47 R HN 0.560 nan 8.270 nan 0.000 0.428 48 L N 3.559 124.620 121.223 -0.270 0.000 2.309 48 L HA 0.626 4.963 4.340 -0.005 0.000 0.282 48 L C -0.083 176.622 176.870 -0.274 0.000 1.036 48 L CA -0.995 53.722 54.840 -0.205 0.000 0.806 48 L CB 1.575 43.549 42.059 -0.142 0.000 1.220 48 L HN 0.351 nan 8.230 nan 0.000 0.429 49 V N 2.152 121.869 119.914 -0.328 0.000 2.925 49 V HA 1.000 5.117 4.120 -0.005 0.000 0.311 49 V C 0.022 175.802 176.094 -0.523 0.000 1.104 49 V CA 0.639 62.684 62.300 -0.424 0.000 0.954 49 V CB 1.573 33.105 31.823 -0.485 0.000 1.022 49 V HN 1.033 nan 8.190 nan 0.000 0.427 50 G N 4.351 112.937 108.800 -0.358 0.000 2.512 50 G HA2 -0.135 3.822 3.960 -0.005 0.000 0.210 50 G HA3 -0.135 3.822 3.960 -0.005 0.000 0.210 50 G C 0.272 175.089 174.900 -0.138 0.000 1.295 50 G CA 0.277 45.224 45.100 -0.256 0.000 0.934 50 G HN 0.954 nan 8.290 nan 0.000 0.554 51 E N -0.571 119.577 120.200 -0.086 0.000 2.085 51 E HA -0.139 4.208 4.350 -0.005 0.000 0.194 51 E C 2.710 179.277 176.600 -0.055 0.000 0.994 51 E CA 1.601 57.969 56.400 -0.053 0.000 0.801 51 E CB -0.497 29.184 29.700 -0.032 0.000 0.743 51 E HN 0.642 nan 8.360 nan 0.000 0.453 52 V N 1.045 120.921 119.914 -0.064 0.000 2.469 52 V HA -0.258 3.859 4.120 -0.005 0.000 0.251 52 V C 2.114 178.171 176.094 -0.062 0.000 1.064 52 V CA 2.102 64.370 62.300 -0.054 0.000 1.066 52 V CB -0.378 31.415 31.823 -0.050 0.000 0.667 52 V HN 0.292 nan 8.190 nan 0.000 0.461 53 A N -0.966 121.800 122.820 -0.090 0.000 1.935 53 A HA -0.096 4.221 4.320 -0.005 0.000 0.214 53 A C 2.325 179.877 177.584 -0.053 0.000 1.178 53 A CA 1.483 53.469 52.037 -0.084 0.000 0.640 53 A CB -0.482 18.441 19.000 -0.128 0.000 0.825 53 A HN 0.534 nan 8.150 nan 0.000 0.447 54 K N -0.119 120.251 120.400 -0.051 0.000 2.148 54 K HA -0.078 4.239 4.320 -0.005 0.000 0.204 54 K C 2.058 178.648 176.600 -0.017 0.000 1.050 54 K CA 0.918 57.189 56.287 -0.028 0.000 0.942 54 K CB -0.152 32.333 32.500 -0.026 0.000 0.724 54 K HN 0.380 nan 8.250 nan 0.000 0.446 55 R N 0.392 120.879 120.500 -0.021 0.000 2.200 55 R HA -0.158 4.179 4.340 -0.005 0.000 0.234 55 R C 1.349 177.644 176.300 -0.009 0.000 1.127 55 R CA 1.654 57.745 56.100 -0.014 0.000 0.989 55 R CB -0.027 30.264 30.300 -0.016 0.000 0.869 55 R HN 0.486 nan 8.270 nan 0.000 0.459 56 Q N -1.620 118.174 119.800 -0.010 0.000 2.141 56 Q HA 0.355 4.692 4.340 -0.005 0.000 0.248 56 Q C 0.886 176.888 176.000 0.004 0.000 0.834 56 Q CA 0.077 55.878 55.803 -0.003 0.000 1.096 56 Q CB 1.094 29.830 28.738 -0.004 0.000 1.189 56 Q HN 0.067 nan 8.270 nan 0.000 0.471 57 A N 1.184 124.007 122.820 0.005 0.000 1.930 57 A HA -0.087 4.230 4.320 -0.005 0.000 0.217 57 A C 1.885 179.482 177.584 0.021 0.000 1.175 57 A CA 1.013 53.059 52.037 0.015 0.000 0.627 57 A CB -0.236 18.773 19.000 0.015 0.000 0.815 57 A HN 0.448 nan 8.150 nan 0.000 0.443 58 I N -0.590 119.990 120.570 0.017 0.000 2.277 58 I HA -0.115 4.052 4.170 -0.005 0.000 0.243 58 I C 2.492 178.619 176.117 0.017 0.000 1.094 58 I CA 1.713 63.024 61.300 0.019 0.000 1.393 58 I CB -1.897 36.111 38.000 0.014 0.000 1.078 58 I HN 0.197 nan 8.210 nan 0.000 0.417 59 T N 1.256 115.818 114.554 0.013 0.000 2.746 59 T HA -0.118 4.229 4.350 -0.005 0.000 0.267 59 T C 1.093 175.803 174.700 0.016 0.000 1.039 59 T CA 1.023 63.130 62.100 0.012 0.000 1.142 59 T CB -0.307 68.566 68.868 0.007 0.000 0.866 59 T HN 0.153 nan 8.240 nan 0.000 0.444 60 N N 1.273 119.985 118.700 0.019 0.000 2.426 60 N HA 0.158 4.895 4.740 -0.005 0.000 0.275 60 N C -1.824 173.707 175.510 0.034 0.000 1.019 60 N CA -2.280 50.786 53.050 0.026 0.000 0.941 60 N CB 2.017 40.520 38.487 0.028 0.000 1.123 60 N HN 0.024 nan 8.380 nan 0.000 0.486 61 P HA -0.008 nan 4.420 nan 0.000 0.225 61 P C -0.749 176.579 177.300 0.047 0.000 1.156 61 P CA 0.739 63.861 63.100 0.037 0.000 0.787 61 P CB 0.408 32.125 31.700 0.029 0.000 0.802 62 N N 0.427 119.162 118.700 0.060 0.000 2.518 62 N HA 0.299 5.036 4.740 -0.005 0.000 0.254 62 N C -0.682 174.899 175.510 0.119 0.000 0.979 62 N CA 0.150 53.249 53.050 0.083 0.000 0.930 62 N CB 1.611 40.144 38.487 0.077 0.000 1.152 62 N HN -0.124 nan 8.380 nan 0.000 0.505 63 T N 1.881 116.501 114.554 0.110 0.000 3.097 63 T HA 0.377 4.724 4.350 -0.005 0.000 0.332 63 T C -0.809 173.948 174.700 0.095 0.000 1.269 63 T CA -0.488 61.663 62.100 0.085 0.000 1.076 63 T CB 1.460 70.357 68.868 0.048 0.000 1.209 63 T HN 0.142 nan 8.240 nan 0.000 0.474 64 I N 3.770 124.392 120.570 0.087 0.000 2.389 64 I HA 0.503 4.670 4.170 -0.005 0.000 0.288 64 I C -0.559 175.603 176.117 0.075 0.000 0.999 64 I CA -0.871 60.492 61.300 0.105 0.000 1.129 64 I CB 1.478 39.560 38.000 0.136 0.000 1.288 64 I HN 0.541 nan 8.210 nan 0.000 0.444 65 I N 4.942 125.565 120.570 0.088 0.000 2.474 65 I HA 0.188 4.355 4.170 -0.005 0.000 0.294 65 I C 0.699 176.868 176.117 0.087 0.000 1.005 65 I CA -0.365 60.977 61.300 0.071 0.000 1.113 65 I CB 1.992 40.029 38.000 0.063 0.000 1.289 65 I HN 0.815 nan 8.210 nan 0.000 0.436 66 S N 3.649 119.389 115.700 0.066 0.000 3.477 66 S HA -0.229 4.239 4.470 -0.005 0.000 0.371 66 S C 0.870 175.523 174.600 0.088 0.000 0.965 66 S CA 0.542 58.778 58.200 0.060 0.000 1.239 66 S CB -2.092 61.132 63.200 0.040 0.000 0.918 66 S HN 0.668 nan 8.310 nan 0.000 0.498 67 I N 0.703 121.348 120.570 0.124 0.000 2.916 67 I HA 0.022 4.189 4.170 -0.005 0.000 0.267 67 I C 2.074 178.285 176.117 0.157 0.000 1.263 67 I CA 1.474 62.891 61.300 0.194 0.000 1.471 67 I CB -0.251 37.858 38.000 0.182 0.000 1.089 67 I HN 0.593 nan 8.210 nan 0.000 0.468 68 K N 0.510 120.973 120.400 0.106 0.000 2.360 68 K HA -0.140 4.177 4.320 -0.005 0.000 0.201 68 K C 1.956 178.602 176.600 0.077 0.000 1.046 68 K CA 1.080 57.436 56.287 0.114 0.000 0.945 68 K CB -0.032 32.533 32.500 0.110 0.000 0.750 68 K HN 0.330 nan 8.250 nan 0.000 0.464 69 R N -1.172 119.298 120.500 -0.050 0.000 2.280 69 R HA -0.050 4.288 4.340 -0.005 0.000 0.207 69 R C 1.227 177.295 176.300 -0.387 0.000 1.043 69 R CA 1.010 56.980 56.100 -0.216 0.000 1.006 69 R CB -0.061 30.038 30.300 -0.334 0.000 0.885 69 R HN 0.442 nan 8.270 nan 0.000 0.467 70 H N -0.971 118.054 119.070 -0.075 0.000 2.476 70 H HA 0.178 4.731 4.556 -0.005 0.000 0.292 70 H C 0.438 175.745 175.328 -0.036 0.000 1.019 70 H CA -0.331 55.650 56.048 -0.110 0.000 1.330 70 H CB 0.303 29.934 29.762 -0.218 0.000 1.451 70 H HN -0.108 nan 8.280 nan 0.000 0.535 71 M N 1.134 120.781 119.600 0.079 0.000 2.226 71 M HA -0.068 4.409 4.480 -0.005 0.000 0.377 71 M C 1.274 177.501 176.300 -0.121 0.000 1.309 71 M CA 1.414 56.716 55.300 0.003 0.000 0.874 71 M CB -0.696 31.902 32.600 -0.003 0.000 1.902 71 M HN 0.802 nan 8.290 nan 0.000 0.485 72 G N 3.111 111.862 108.800 -0.081 0.000 2.136 72 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.242 72 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.242 72 G C 0.225 175.100 174.900 -0.041 0.000 0.989 72 G CA 0.405 45.440 45.100 -0.109 0.000 0.682 72 G HN 0.751 nan 8.290 nan 0.000 0.522 73 T N 0.154 114.723 114.554 0.025 0.000 2.916 73 T HA 0.506 4.853 4.350 -0.005 0.000 0.292 73 T C 0.326 175.090 174.700 0.105 0.000 1.055 73 T CA 0.186 62.330 62.100 0.074 0.000 1.009 73 T CB 1.395 70.338 68.868 0.124 0.000 1.118 73 T HN 0.246 nan 8.240 nan 0.000 0.497 74 D N 0.588 121.047 120.400 0.099 0.000 2.413 74 D HA -0.011 4.626 4.640 -0.005 0.000 0.237 74 D C 0.170 176.530 176.300 0.101 0.000 1.171 74 D CA -0.361 53.685 54.000 0.078 0.000 0.839 74 D CB -0.683 40.143 40.800 0.043 0.000 0.950 74 D HN 0.430 nan 8.370 nan 0.000 0.499 75 Y N 1.796 122.103 120.300 0.013 0.000 2.480 75 Y HA 0.231 4.778 4.550 -0.005 0.000 0.338 75 Y C -0.022 175.848 175.900 -0.050 0.000 1.220 75 Y CA 0.090 58.170 58.100 -0.033 0.000 1.430 75 Y CB 0.629 39.042 38.460 -0.079 0.000 1.311 75 Y HN -0.232 nan 8.280 nan 0.000 0.575 76 K N 5.413 125.355 120.400 -0.763 0.000 2.482 76 K HA 0.453 4.770 4.320 -0.005 0.000 0.251 76 K C -1.677 174.445 176.600 -0.797 0.000 0.936 76 K CA -0.930 55.028 56.287 -0.550 0.000 0.791 76 K CB 2.276 34.602 32.500 -0.290 0.000 1.213 76 K HN 0.530 nan 8.250 nan 0.000 0.428 77 V N 1.658 121.327 119.914 -0.408 0.000 2.483 77 V HA 0.316 4.434 4.120 -0.005 0.000 0.295 77 V C -0.598 175.443 176.094 -0.089 0.000 1.035 77 V CA -0.485 61.668 62.300 -0.246 0.000 0.896 77 V CB 1.505 33.316 31.823 -0.020 0.000 0.986 77 V HN 0.795 nan 8.190 nan 0.000 0.447 78 E N 5.333 125.476 120.200 -0.095 0.000 2.155 78 E HA 0.501 4.848 4.350 -0.005 0.000 0.264 78 E C -1.647 174.917 176.600 -0.061 0.000 0.886 78 E CA -0.702 55.657 56.400 -0.067 0.000 0.752 78 E CB 1.431 31.076 29.700 -0.092 0.000 1.133 78 E HN 0.627 nan 8.360 nan 0.000 0.414 79 I N 4.768 125.299 120.570 -0.065 0.000 2.382 79 I HA 0.145 4.313 4.170 -0.005 0.000 0.285 79 I C -0.348 175.720 176.117 -0.082 0.000 1.007 79 I CA -0.371 60.850 61.300 -0.130 0.000 1.142 79 I CB 1.616 39.371 38.000 -0.408 0.000 1.289 79 I HN 0.531 nan 8.210 nan 0.000 0.453 80 E N 4.873 125.040 120.200 -0.054 0.000 2.320 80 E HA -0.249 4.098 4.350 -0.005 0.000 0.234 80 E C 1.178 177.752 176.600 -0.043 0.000 1.183 80 E CA 1.016 57.394 56.400 -0.036 0.000 0.713 80 E CB -1.605 28.081 29.700 -0.022 0.000 1.226 80 E HN 1.184 nan 8.360 nan 0.000 0.382 81 G N -0.666 108.103 108.800 -0.052 0.000 2.184 81 G HA2 -0.391 3.566 3.960 -0.005 0.000 0.264 81 G HA3 -0.391 3.566 3.960 -0.005 0.000 0.264 81 G C 0.271 175.116 174.900 -0.091 0.000 0.975 81 G CA 0.935 45.997 45.100 -0.062 0.000 0.642 81 G HN 0.377 nan 8.290 nan 0.000 0.536 82 K N 1.070 121.404 120.400 -0.110 0.000 2.235 82 K HA 0.619 4.936 4.320 -0.005 0.000 0.266 82 K C 0.236 176.676 176.600 -0.266 0.000 0.980 82 K CA -0.599 55.565 56.287 -0.206 0.000 0.849 82 K CB 0.833 33.189 32.500 -0.239 0.000 1.098 82 K HN 0.316 nan 8.250 nan 0.000 0.445 83 Q N 2.887 122.497 119.800 -0.318 0.000 2.235 83 Q HA 0.312 4.649 4.340 -0.005 0.000 0.250 83 Q C -1.015 174.727 176.000 -0.431 0.000 0.909 83 Q CA -0.514 55.128 55.803 -0.267 0.000 0.910 83 Q CB 1.117 29.741 28.738 -0.190 0.000 1.223 83 Q HN 0.551 nan 8.270 nan 0.000 0.432 84 Y N -0.152 120.081 120.300 -0.112 0.000 2.477 84 Y HA 0.270 4.817 4.550 -0.005 0.000 0.347 84 Y C 0.424 176.304 175.900 -0.034 0.000 0.981 84 Y CA -0.890 57.181 58.100 -0.047 0.000 1.033 84 Y CB 2.027 40.480 38.460 -0.011 0.000 1.245 84 Y HN 0.588 nan 8.280 nan 0.000 0.455 85 T N -1.126 113.516 114.554 0.147 0.000 2.881 85 T HA 0.297 4.644 4.350 -0.005 0.000 0.278 85 T C -2.242 172.560 174.700 0.170 0.000 0.982 85 T CA -2.176 59.992 62.100 0.114 0.000 0.989 85 T CB 1.675 70.590 68.868 0.079 0.000 1.058 85 T HN 0.288 nan 8.240 nan 0.000 0.529 86 P HA -0.061 nan 4.420 nan 0.000 0.218 86 P C 1.531 178.919 177.300 0.146 0.000 1.149 86 P CA 0.936 64.152 63.100 0.194 0.000 0.817 86 P CB 0.021 31.849 31.700 0.212 0.000 0.785 87 Q N -0.225 119.647 119.800 0.120 0.000 2.084 87 Q HA -0.187 4.150 4.340 -0.005 0.000 0.202 87 Q C 2.070 178.135 176.000 0.108 0.000 0.978 87 Q CA 1.612 57.474 55.803 0.097 0.000 0.844 87 Q CB -0.730 28.053 28.738 0.076 0.000 0.898 87 Q HN 0.394 nan 8.270 nan 0.000 0.426 88 E N -0.258 120.024 120.200 0.137 0.000 2.047 88 E HA -0.154 4.193 4.350 -0.005 0.000 0.191 88 E C 1.779 178.477 176.600 0.163 0.000 0.987 88 E CA 1.005 57.507 56.400 0.169 0.000 0.799 88 E CB -0.067 29.780 29.700 0.246 0.000 0.752 88 E HN 0.265 nan 8.360 nan 0.000 0.449 89 I N 0.777 121.445 120.570 0.163 0.000 2.315 89 I HA -0.226 3.941 4.170 -0.005 0.000 0.248 89 I C 2.253 178.414 176.117 0.074 0.000 1.117 89 I CA 0.963 62.329 61.300 0.110 0.000 1.404 89 I CB -0.130 37.944 38.000 0.124 0.000 1.071 89 I HN -0.070 nan 8.210 nan 0.000 0.419 90 S N 0.552 116.306 115.700 0.091 0.000 2.399 90 S HA -0.159 4.308 4.470 -0.005 0.000 0.231 90 S C 2.278 176.914 174.600 0.059 0.000 1.022 90 S CA 1.192 59.436 58.200 0.073 0.000 0.983 90 S CB -0.487 62.764 63.200 0.085 0.000 0.803 90 S HN 0.544 nan 8.310 nan 0.000 0.480 91 A N 1.290 124.151 122.820 0.068 0.000 1.933 91 A HA -0.045 4.272 4.320 -0.005 0.000 0.218 91 A C 1.997 179.611 177.584 0.050 0.000 1.175 91 A CA 1.164 53.236 52.037 0.059 0.000 0.628 91 A CB -0.607 18.435 19.000 0.071 0.000 0.814 91 A HN 0.399 nan 8.150 nan 0.000 0.444 92 I N -0.176 120.419 120.570 0.041 0.000 2.163 92 I HA -0.253 3.914 4.170 -0.005 0.000 0.243 92 I C 2.224 178.354 176.117 0.021 0.000 1.085 92 I CA 1.282 62.589 61.300 0.013 0.000 1.347 92 I CB -0.439 37.524 38.000 -0.062 0.000 1.044 92 I HN 0.286 nan 8.210 nan 0.000 0.408 93 I N -0.820 119.756 120.570 0.010 0.000 2.127 93 I HA -0.305 3.862 4.170 -0.005 0.000 0.241 93 I C 2.308 178.472 176.117 0.077 0.000 1.075 93 I CA 1.157 62.473 61.300 0.026 0.000 1.334 93 I CB -0.541 37.468 38.000 0.016 0.000 1.040 93 I HN 0.122 nan 8.210 nan 0.000 0.405 94 L N 0.111 121.365 121.223 0.052 0.000 1.997 94 L HA -0.329 4.008 4.340 -0.005 0.000 0.216 94 L C 2.588 179.473 176.870 0.025 0.000 1.074 94 L CA 1.941 56.801 54.840 0.033 0.000 0.763 94 L CB -1.069 41.006 42.059 0.026 0.000 0.890 94 L HN 0.335 nan 8.230 nan 0.000 0.434 95 Q N -2.489 117.337 119.800 0.044 0.000 2.096 95 Q HA -0.275 4.062 4.340 -0.005 0.000 0.204 95 Q C 2.210 178.249 176.000 0.064 0.000 0.982 95 Q CA 2.010 57.838 55.803 0.042 0.000 0.850 95 Q CB -0.285 28.487 28.738 0.057 0.000 0.901 95 Q HN 0.544 nan 8.270 nan 0.000 0.422 96 Y N 0.302 120.589 120.300 -0.023 0.000 2.114 96 Y HA -0.272 4.275 4.550 -0.004 0.000 0.284 96 Y C 1.782 177.640 175.900 -0.069 0.000 1.143 96 Y CA 1.227 59.333 58.100 0.009 0.000 1.135 96 Y CB -0.096 38.392 38.460 0.048 0.000 0.980 96 Y HN 0.075 nan 8.280 nan 0.000 0.499 97 L N 1.022 122.236 121.223 -0.016 0.000 2.012 97 L HA -0.237 4.100 4.340 -0.005 0.000 0.210 97 L C 2.479 179.032 176.870 -0.529 0.000 1.073 97 L CA 2.119 56.704 54.840 -0.424 0.000 0.748 97 L CB -1.171 40.773 42.059 -0.191 0.000 0.891 97 L HN 0.231 nan 8.230 nan 0.000 0.431 98 K N -1.185 119.067 120.400 -0.247 0.000 2.097 98 K HA -0.193 4.124 4.320 -0.005 0.000 0.206 98 K C 2.413 178.901 176.600 -0.187 0.000 1.049 98 K CA 1.576 57.752 56.287 -0.185 0.000 0.933 98 K CB -0.134 32.313 32.500 -0.089 0.000 0.717 98 K HN 0.261 nan 8.250 nan 0.000 0.442 99 S N 0.212 115.802 115.700 -0.184 0.000 2.345 99 S HA -0.210 4.257 4.470 -0.005 0.000 0.220 99 S C 2.074 176.604 174.600 -0.117 0.000 1.031 99 S CA 1.295 59.418 58.200 -0.129 0.000 0.996 99 S CB -0.611 62.531 63.200 -0.097 0.000 0.882 99 S HN 0.596 nan 8.310 nan 0.000 0.445 100 Y N 0.877 121.059 120.300 -0.196 0.000 2.293 100 Y HA 0.231 4.778 4.550 -0.005 0.000 0.291 100 Y C 2.318 178.191 175.900 -0.044 0.000 1.137 100 Y CA 0.746 58.753 58.100 -0.155 0.000 1.202 100 Y CB -0.894 37.415 38.460 -0.252 0.000 0.990 100 Y HN 0.279 nan 8.280 nan 0.000 0.537 101 A N 1.268 123.947 122.820 -0.236 0.000 1.940 101 A HA -0.247 4.071 4.320 -0.005 0.000 0.219 101 A C 2.055 179.667 177.584 0.047 0.000 1.176 101 A CA 2.045 54.044 52.037 -0.064 0.000 0.631 101 A CB -0.741 18.157 19.000 -0.169 0.000 0.814 101 A HN 0.695 nan 8.150 nan 0.000 0.446 102 E N -0.246 119.950 120.200 -0.007 0.000 2.106 102 E HA -0.162 4.185 4.350 -0.005 0.000 0.192 102 E C 1.437 178.062 176.600 0.042 0.000 0.984 102 E CA 1.027 57.437 56.400 0.015 0.000 0.806 102 E CB -0.181 29.512 29.700 -0.011 0.000 0.750 102 E HN 0.567 nan 8.360 nan 0.000 0.458 103 D N 0.292 120.732 120.400 0.065 0.000 2.097 103 D HA -0.191 4.446 4.640 -0.005 0.000 0.195 103 D C 1.775 178.126 176.300 0.084 0.000 0.989 103 D CA 1.052 55.092 54.000 0.067 0.000 0.827 103 D CB -0.433 40.417 40.800 0.084 0.000 0.966 103 D HN 0.223 nan 8.370 nan 0.000 0.456 104 Y N 0.738 121.059 120.300 0.035 0.000 2.242 104 Y HA -0.151 4.396 4.550 -0.005 0.000 0.291 104 Y C 1.914 177.822 175.900 0.014 0.000 1.137 104 Y CA 0.989 59.108 58.100 0.033 0.000 1.181 104 Y CB 0.011 38.510 38.460 0.064 0.000 0.989 104 Y HN -0.127 nan 8.280 nan 0.000 0.527 105 L N -0.023 121.230 121.223 0.050 0.000 2.341 105 L HA 0.234 4.571 4.340 -0.005 0.000 0.214 105 L C 1.923 178.751 176.870 -0.071 0.000 1.115 105 L CA 1.413 56.236 54.840 -0.028 0.000 0.820 105 L CB -1.220 40.878 42.059 0.065 0.000 0.944 105 L HN 0.448 nan 8.230 nan 0.000 0.452 106 G N 0.471 109.242 108.800 -0.048 0.000 2.176 106 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.252 106 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.252 106 G C 0.228 175.112 174.900 -0.027 0.000 1.024 106 G CA 0.732 45.805 45.100 -0.045 0.000 0.755 106 G HN 0.525 nan 8.290 nan 0.000 0.507 107 E N -1.542 118.650 120.200 -0.014 0.000 2.416 107 E HA 0.613 4.960 4.350 -0.005 0.000 0.280 107 E C -3.346 173.252 176.600 -0.004 0.000 1.055 107 E CA -2.304 54.090 56.400 -0.009 0.000 0.825 107 E CB 1.152 30.847 29.700 -0.010 0.000 1.312 107 E HN 0.041 nan 8.360 nan 0.000 0.452 108 P HA 0.134 nan 4.420 nan 0.000 0.275 108 P C -0.687 176.609 177.300 -0.006 0.000 1.227 108 P CA -0.479 62.618 63.100 -0.006 0.000 0.781 108 P CB 0.960 32.657 31.700 -0.005 0.000 0.906 109 V N 0.584 120.491 119.914 -0.011 0.000 2.487 109 V HA 0.562 4.680 4.120 -0.005 0.000 0.298 109 V C 0.099 176.184 176.094 -0.015 0.000 1.028 109 V CA 0.148 62.440 62.300 -0.013 0.000 0.860 109 V CB 1.693 33.503 31.823 -0.021 0.000 0.991 109 V HN 0.528 nan 8.190 nan 0.000 0.427 110 T N 5.210 119.758 114.554 -0.010 0.000 3.111 110 T HA 0.445 4.792 4.350 -0.005 0.000 0.284 110 T C 0.322 175.019 174.700 -0.006 0.000 0.983 110 T CA -0.107 61.989 62.100 -0.008 0.000 0.900 110 T CB -0.154 68.712 68.868 -0.004 0.000 1.132 110 T HN 0.849 nan 8.240 nan 0.000 0.531 111 R N 0.563 121.058 120.500 -0.008 0.000 2.725 111 R HA 0.877 5.214 4.340 -0.005 0.000 0.277 111 R C -1.305 174.988 176.300 -0.011 0.000 0.987 111 R CA -0.823 55.273 56.100 -0.006 0.000 0.901 111 R CB 2.193 32.491 30.300 -0.003 0.000 1.207 111 R HN 0.157 nan 8.270 nan 0.000 0.463 112 A N 1.197 124.012 122.820 -0.009 0.000 2.610 112 A HA 0.651 4.968 4.320 -0.005 0.000 0.291 112 A C -1.555 176.023 177.584 -0.009 0.000 1.086 112 A CA -0.661 51.368 52.037 -0.013 0.000 0.677 112 A CB 1.972 20.961 19.000 -0.020 0.000 1.278 112 A HN 0.336 nan 8.150 nan 0.000 0.414 113 V N 1.825 121.732 119.914 -0.012 0.000 2.378 113 V HA 0.432 4.549 4.120 -0.005 0.000 0.288 113 V C -0.529 175.556 176.094 -0.016 0.000 1.016 113 V CA -0.110 62.184 62.300 -0.010 0.000 0.840 113 V CB 1.040 32.858 31.823 -0.009 0.000 0.994 113 V HN 0.650 nan 8.190 nan 0.000 0.431 114 I N 3.540 124.102 120.570 -0.013 0.000 2.437 114 I HA 0.421 4.589 4.170 -0.005 0.000 0.298 114 I C 0.495 176.593 176.117 -0.032 0.000 0.984 114 I CA -0.176 61.113 61.300 -0.018 0.000 1.214 114 I CB 2.020 40.018 38.000 -0.003 0.000 1.365 114 I HN 0.431 nan 8.210 nan 0.000 0.469 115 T N 5.297 119.819 114.554 -0.054 0.000 2.902 115 T HA 0.660 5.007 4.350 -0.005 0.000 0.283 115 T C -0.535 174.075 174.700 -0.150 0.000 1.009 115 T CA -0.388 61.656 62.100 -0.092 0.000 1.051 115 T CB 1.343 70.157 68.868 -0.091 0.000 0.999 115 T HN 0.480 nan 8.240 nan 0.000 0.474 116 V N 1.829 121.602 119.914 -0.235 0.000 3.188 116 V HA 0.754 4.871 4.120 -0.005 0.000 0.305 116 V C -3.145 172.580 176.094 -0.616 0.000 1.232 116 V CA -3.087 58.924 62.300 -0.481 0.000 1.043 116 V CB 1.595 33.190 31.823 -0.381 0.000 1.068 116 V HN 0.543 nan 8.190 nan 0.000 0.439 117 P HA 0.318 nan 4.420 nan 0.000 0.268 117 P C 0.711 177.605 177.300 -0.676 0.000 1.205 117 P CA 0.571 63.124 63.100 -0.911 0.000 0.771 117 P CB 1.087 31.900 31.700 -1.478 0.000 0.858 118 A N 3.145 125.742 122.820 -0.373 0.000 2.076 118 A HA -0.198 4.119 4.320 -0.005 0.000 0.220 118 A C 1.360 178.898 177.584 -0.078 0.000 1.160 118 A CA 1.569 53.505 52.037 -0.168 0.000 0.653 118 A CB -1.553 17.403 19.000 -0.073 0.000 0.801 118 A HN 0.767 nan 8.150 nan 0.000 0.455 119 Y N -4.170 116.123 120.300 -0.011 0.000 2.470 119 Y HA 0.542 5.089 4.550 -0.005 0.000 0.284 119 Y C 0.307 176.325 175.900 0.197 0.000 1.188 119 Y CA -1.455 56.681 58.100 0.061 0.000 1.269 119 Y CB -0.867 37.613 38.460 0.032 0.000 1.094 119 Y HN 0.129 nan 8.280 nan 0.000 0.518 120 F N 3.950 123.716 119.950 -0.306 0.000 2.529 120 F HA 0.036 4.560 4.527 -0.005 0.000 0.365 120 F C 0.800 176.576 175.800 -0.040 0.000 1.102 120 F CA -0.970 56.927 58.000 -0.172 0.000 1.271 120 F CB 0.551 39.425 39.000 -0.210 0.000 1.120 120 F HN 0.314 nan 8.300 nan 0.000 0.579 121 N N 1.415 120.145 118.700 0.050 0.000 2.431 121 N HA 0.020 4.757 4.740 -0.005 0.000 0.289 121 N C 0.334 175.835 175.510 -0.015 0.000 1.277 121 N CA -0.377 52.685 53.050 0.019 0.000 0.972 121 N CB 0.102 38.587 38.487 -0.003 0.000 1.143 121 N HN 0.548 nan 8.380 nan 0.000 0.578 122 D N -0.977 119.417 120.400 -0.010 0.000 2.084 122 D HA -0.093 4.544 4.640 -0.005 0.000 0.194 122 D C 1.884 178.162 176.300 -0.036 0.000 0.990 122 D CA 2.056 56.050 54.000 -0.010 0.000 0.826 122 D CB -0.450 40.349 40.800 -0.002 0.000 0.971 122 D HN 0.626 nan 8.370 nan 0.000 0.453 123 A N 0.131 122.919 122.820 -0.055 0.000 1.915 123 A HA -0.355 3.962 4.320 -0.005 0.000 0.220 123 A C 2.176 179.677 177.584 -0.139 0.000 1.198 123 A CA 2.326 54.317 52.037 -0.077 0.000 0.647 123 A CB -0.975 17.985 19.000 -0.065 0.000 0.825 123 A HN 0.430 nan 8.150 nan 0.000 0.456 124 Q N -1.096 118.543 119.800 -0.269 0.000 2.050 124 Q HA -0.165 4.172 4.340 -0.005 0.000 0.202 124 Q C 2.466 178.294 176.000 -0.285 0.000 0.980 124 Q CA 1.610 57.068 55.803 -0.576 0.000 0.840 124 Q CB -0.179 27.761 28.738 -1.331 0.000 0.898 124 Q HN 0.664 nan 8.270 nan 0.000 0.424 125 R N 0.292 120.752 120.500 -0.066 0.000 2.070 125 R HA -0.184 4.153 4.340 -0.005 0.000 0.232 125 R C 2.367 178.692 176.300 0.042 0.000 1.138 125 R CA 1.497 57.651 56.100 0.090 0.000 0.936 125 R CB -0.357 29.990 30.300 0.078 0.000 0.839 125 R HN 0.133 nan 8.270 nan 0.000 0.429 126 Q N 0.948 120.751 119.800 0.006 0.000 2.152 126 Q HA -0.155 4.183 4.340 -0.005 0.000 0.206 126 Q C 1.871 177.878 176.000 0.011 0.000 0.985 126 Q CA 2.150 57.958 55.803 0.008 0.000 0.863 126 Q CB -0.330 28.407 28.738 -0.002 0.000 0.904 126 Q HN 0.395 nan 8.270 nan 0.000 0.422 127 A N -0.862 121.955 122.820 -0.005 0.000 1.972 127 A HA -0.144 4.173 4.320 -0.005 0.000 0.219 127 A C 2.236 179.844 177.584 0.041 0.000 1.169 127 A CA 2.042 54.085 52.037 0.009 0.000 0.635 127 A CB -0.976 18.013 19.000 -0.019 0.000 0.810 127 A HN 0.576 nan 8.150 nan 0.000 0.446 128 T N -2.636 111.955 114.554 0.062 0.000 3.067 128 T HA 0.075 4.422 4.350 -0.005 0.000 0.257 128 T C 1.751 176.486 174.700 0.058 0.000 1.105 128 T CA 1.274 63.424 62.100 0.083 0.000 1.104 128 T CB -0.125 68.827 68.868 0.140 0.000 0.925 128 T HN 0.417 nan 8.240 nan 0.000 0.498 129 K N 0.593 121.021 120.400 0.047 0.000 2.062 129 K HA -0.003 4.314 4.320 -0.005 0.000 0.205 129 K C 1.905 178.523 176.600 0.031 0.000 1.051 129 K CA 1.511 57.819 56.287 0.034 0.000 0.941 129 K CB 0.011 32.528 32.500 0.028 0.000 0.719 129 K HN 0.265 nan 8.250 nan 0.000 0.440 130 D N 0.312 120.732 120.400 0.032 0.000 2.144 130 D HA -0.103 4.534 4.640 -0.005 0.000 0.200 130 D C 1.687 178.010 176.300 0.039 0.000 0.978 130 D CA 1.134 55.153 54.000 0.032 0.000 0.833 130 D CB -0.119 40.699 40.800 0.031 0.000 0.961 130 D HN 0.214 nan 8.370 nan 0.000 0.470 131 A N 0.610 123.458 122.820 0.046 0.000 1.930 131 A HA 0.008 4.326 4.320 -0.005 0.000 0.217 131 A C 2.351 179.960 177.584 0.041 0.000 1.175 131 A CA 1.923 53.991 52.037 0.052 0.000 0.627 131 A CB -0.987 18.050 19.000 0.061 0.000 0.815 131 A HN 0.298 nan 8.150 nan 0.000 0.443 132 G N -0.602 108.218 108.800 0.034 0.000 2.418 132 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.217 132 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.217 132 G C 1.712 176.625 174.900 0.021 0.000 1.158 132 G CA 1.036 46.150 45.100 0.023 0.000 0.771 132 G HN 0.474 nan 8.290 nan 0.000 0.545 133 R N 0.010 120.524 120.500 0.023 0.000 2.075 133 R HA 0.084 4.422 4.340 -0.005 0.000 0.232 133 R C 2.543 178.858 176.300 0.025 0.000 1.126 133 R CA 0.580 56.692 56.100 0.021 0.000 0.963 133 R CB -0.455 29.857 30.300 0.020 0.000 0.858 133 R HN 0.280 nan 8.270 nan 0.000 0.435 134 I N 0.432 121.022 120.570 0.033 0.000 2.208 134 I HA -0.195 3.972 4.170 -0.005 0.000 0.245 134 I C 1.935 178.075 176.117 0.037 0.000 1.097 134 I CA 1.544 62.867 61.300 0.039 0.000 1.363 134 I CB -1.291 36.741 38.000 0.053 0.000 1.051 134 I HN 0.134 nan 8.210 nan 0.000 0.413 135 A N -0.044 122.797 122.820 0.034 0.000 2.239 135 A HA 0.245 4.562 4.320 -0.005 0.000 0.209 135 A C 1.838 179.432 177.584 0.018 0.000 1.171 135 A CA 0.992 53.046 52.037 0.028 0.000 0.768 135 A CB -0.771 18.244 19.000 0.024 0.000 0.790 135 A HN 0.631 nan 8.150 nan 0.000 0.478 136 G N -1.630 107.180 108.800 0.017 0.000 2.132 136 G HA2 -0.174 3.784 3.960 -0.005 0.000 0.228 136 G HA3 -0.174 3.784 3.960 -0.005 0.000 0.228 136 G C -0.154 174.749 174.900 0.005 0.000 1.000 136 G CA 0.217 45.324 45.100 0.011 0.000 0.693 136 G HN 0.454 nan 8.290 nan 0.000 0.515 137 L N -0.119 121.107 121.223 0.005 0.000 2.334 137 L HA 0.672 5.010 4.340 -0.005 0.000 0.276 137 L C 0.218 177.090 176.870 0.004 0.000 1.014 137 L CA -1.178 53.662 54.840 0.001 0.000 0.815 137 L CB 1.825 43.881 42.059 -0.004 0.000 1.268 137 L HN 0.126 nan 8.230 nan 0.000 0.428 138 E N 2.120 122.321 120.200 0.002 0.000 2.105 138 E HA 0.206 4.553 4.350 -0.005 0.000 0.285 138 E C -1.003 175.599 176.600 0.003 0.000 1.055 138 E CA -0.408 55.995 56.400 0.004 0.000 0.843 138 E CB 1.042 30.744 29.700 0.003 0.000 1.067 138 E HN 0.257 nan 8.360 nan 0.000 0.398 139 V N 6.908 126.825 119.914 0.006 0.000 2.352 139 V HA 0.013 4.130 4.120 -0.005 0.000 0.253 139 V C 1.176 177.274 176.094 0.006 0.000 1.083 139 V CA -0.093 62.211 62.300 0.006 0.000 0.993 139 V CB 0.550 32.380 31.823 0.011 0.000 1.111 139 V HN 0.718 nan 8.190 nan 0.000 0.490 140 E N 3.214 123.416 120.200 0.004 0.000 2.204 140 E HA -0.058 4.289 4.350 -0.005 0.000 0.194 140 E C 0.906 177.510 176.600 0.006 0.000 0.989 140 E CA 0.572 56.975 56.400 0.005 0.000 0.824 140 E CB 0.220 29.922 29.700 0.003 0.000 0.756 140 E HN 0.536 nan 8.360 nan 0.000 0.477 141 R N -0.634 119.869 120.500 0.005 0.000 2.644 141 R HA 0.280 4.617 4.340 -0.005 0.000 0.257 141 R C -2.076 174.226 176.300 0.003 0.000 1.082 141 R CA -0.361 55.742 56.100 0.006 0.000 0.927 141 R CB 0.655 30.958 30.300 0.006 0.000 1.258 141 R HN -0.171 nan 8.270 nan 0.000 0.459 142 I N 5.698 126.272 120.570 0.006 0.000 2.359 142 I HA 0.441 4.608 4.170 -0.005 0.000 0.284 142 I C -0.091 176.021 176.117 -0.008 0.000 1.018 142 I CA -0.432 60.869 61.300 0.002 0.000 1.173 142 I CB 1.051 39.062 38.000 0.018 0.000 1.326 142 I HN 0.562 nan 8.210 nan 0.000 0.462 143 I N 3.444 123.999 120.570 -0.024 0.000 2.750 143 I HA 0.708 4.875 4.170 -0.005 0.000 0.308 143 I C -0.372 175.703 176.117 -0.070 0.000 1.016 143 I CA -0.908 60.373 61.300 -0.032 0.000 1.098 143 I CB 1.911 39.899 38.000 -0.020 0.000 1.279 143 I HN 0.546 nan 8.210 nan 0.000 0.454 144 N N 2.154 120.804 118.700 -0.082 0.000 2.515 144 N HA 0.188 4.925 4.740 -0.005 0.000 0.279 144 N C 0.172 175.597 175.510 -0.142 0.000 1.164 144 N CA -0.565 52.403 53.050 -0.136 0.000 0.982 144 N CB 0.947 39.354 38.487 -0.134 0.000 1.170 144 N HN 0.739 nan 8.380 nan 0.000 0.474 145 E N 0.459 120.552 120.200 -0.178 0.000 2.049 145 E HA -0.189 4.158 4.350 -0.005 0.000 0.198 145 E C -0.865 175.653 176.600 -0.137 0.000 1.007 145 E CA 1.634 57.942 56.400 -0.153 0.000 0.809 145 E CB -1.063 28.531 29.700 -0.177 0.000 0.749 145 E HN 0.625 nan 8.360 nan 0.000 0.450 146 P HA -0.157 nan 4.420 nan 0.000 0.216 146 P C 1.250 178.417 177.300 -0.222 0.000 1.153 146 P CA 1.607 64.611 63.100 -0.160 0.000 0.858 146 P CB -0.037 31.573 31.700 -0.151 0.000 0.789 147 T N -0.774 113.643 114.554 -0.229 0.000 2.777 147 T HA -0.095 4.252 4.350 -0.005 0.000 0.266 147 T C 1.903 176.469 174.700 -0.224 0.000 1.040 147 T CA 1.509 63.421 62.100 -0.314 0.000 1.141 147 T CB -0.935 67.834 68.868 -0.164 0.000 0.868 147 T HN 0.045 nan 8.240 nan 0.000 0.444 148 A N 1.524 124.267 122.820 -0.128 0.000 1.902 148 A HA 0.124 4.441 4.320 -0.005 0.000 0.217 148 A C 2.637 180.188 177.584 -0.055 0.000 1.181 148 A CA 1.843 53.837 52.037 -0.072 0.000 0.623 148 A CB -1.080 17.881 19.000 -0.064 0.000 0.818 148 A HN 0.506 nan 8.150 nan 0.000 0.443 149 A N -0.164 122.617 122.820 -0.065 0.000 1.902 149 A HA 0.172 4.489 4.320 -0.005 0.000 0.217 149 A C 2.506 180.124 177.584 0.056 0.000 1.181 149 A CA 2.043 54.087 52.037 0.012 0.000 0.623 149 A CB -1.012 17.989 19.000 0.002 0.000 0.818 149 A HN 1.070 nan 8.150 nan 0.000 0.443 150 A N -0.751 121.993 122.820 -0.127 0.000 1.933 150 A HA -0.034 4.283 4.320 -0.005 0.000 0.218 150 A C 2.024 179.625 177.584 0.028 0.000 1.175 150 A CA 1.703 53.631 52.037 -0.181 0.000 0.628 150 A CB -0.529 18.013 19.000 -0.763 0.000 0.814 150 A HN 0.407 nan 8.150 nan 0.000 0.444 151 L N -0.398 120.832 121.223 0.012 0.000 2.083 151 L HA -0.109 4.228 4.340 -0.005 0.000 0.209 151 L C 2.884 179.805 176.870 0.085 0.000 1.083 151 L CA 1.840 56.743 54.840 0.106 0.000 0.752 151 L CB -0.953 41.148 42.059 0.069 0.000 0.899 151 L HN 0.401 nan 8.230 nan 0.000 0.433 152 A N -2.319 120.534 122.820 0.054 0.000 2.070 152 A HA -0.210 4.108 4.320 -0.005 0.000 0.220 152 A C 1.834 179.370 177.584 -0.080 0.000 1.159 152 A CA 1.260 53.283 52.037 -0.023 0.000 0.656 152 A CB -0.753 18.207 19.000 -0.067 0.000 0.800 152 A HN 0.497 nan 8.150 nan 0.000 0.453 153 Y N -0.854 119.452 120.300 0.011 0.000 2.457 153 Y HA 0.332 4.879 4.550 -0.005 0.000 0.263 153 Y C 1.733 177.658 175.900 0.041 0.000 1.164 153 Y CA 0.233 58.347 58.100 0.024 0.000 1.274 153 Y CB 0.137 38.597 38.460 0.000 0.000 1.097 153 Y HN 0.418 nan 8.280 nan 0.000 0.523 154 G N 0.500 109.402 108.800 0.169 0.000 2.249 154 G HA2 -0.306 3.652 3.960 -0.005 0.000 0.273 154 G HA3 -0.306 3.652 3.960 -0.005 0.000 0.273 154 G C 0.731 175.728 174.900 0.161 0.000 1.036 154 G CA 0.404 45.586 45.100 0.137 0.000 0.824 154 G HN 0.294 nan 8.290 nan 0.000 0.504 155 L N 1.282 122.645 121.223 0.233 0.000 2.201 155 L HA 0.071 4.409 4.340 -0.005 0.000 0.212 155 L C 2.579 179.568 176.870 0.199 0.000 1.105 155 L CA 2.231 57.216 54.840 0.241 0.000 0.775 155 L CB -0.430 41.814 42.059 0.309 0.000 0.913 155 L HN 0.598 nan 8.230 nan 0.000 0.440 156 D N -1.173 119.355 120.400 0.212 0.000 2.392 156 D HA -0.209 4.428 4.640 -0.005 0.000 0.228 156 D C 1.636 177.889 176.300 -0.079 0.000 1.003 156 D CA 0.540 54.468 54.000 -0.120 0.000 0.917 156 D CB 0.006 40.775 40.800 -0.052 0.000 0.890 156 D HN 0.169 nan 8.370 nan 0.000 0.532 157 K N -0.205 120.196 120.400 0.000 0.000 2.372 157 K HA 0.158 4.475 4.320 -0.005 0.000 0.200 157 K C 0.362 176.959 176.600 -0.006 0.000 1.022 157 K CA -0.075 56.210 56.287 -0.003 0.000 1.125 157 K CB 0.621 33.136 32.500 0.024 0.000 0.855 157 K HN 0.150 nan 8.250 nan 0.000 0.524 158 E N -0.155 120.038 120.200 -0.012 0.000 2.469 158 E HA 0.174 4.521 4.350 -0.005 0.000 0.246 158 E C -0.763 175.818 176.600 -0.030 0.000 0.969 158 E CA -0.921 55.474 56.400 -0.007 0.000 0.881 158 E CB 0.805 30.515 29.700 0.017 0.000 1.320 158 E HN 0.005 nan 8.360 nan 0.000 0.421 159 E N 1.161 121.351 120.200 -0.017 0.000 2.392 159 E HA 0.090 4.437 4.350 -0.005 0.000 0.259 159 E C -0.925 175.657 176.600 -0.029 0.000 1.108 159 E CA -0.195 56.192 56.400 -0.022 0.000 0.916 159 E CB 0.205 29.899 29.700 -0.009 0.000 0.989 159 E HN 0.167 nan 8.360 nan 0.000 0.432 160 D N 1.809 122.188 120.400 -0.034 0.000 2.506 160 D HA 0.037 4.674 4.640 -0.005 0.000 0.234 160 D C 0.053 176.346 176.300 -0.011 0.000 1.143 160 D CA 0.677 54.656 54.000 -0.034 0.000 0.871 160 D CB 0.280 41.063 40.800 -0.030 0.000 1.190 160 D HN 0.457 nan 8.370 nan 0.000 0.459 161 Q N -0.949 118.852 119.800 0.002 0.000 2.829 161 Q HA 0.466 4.804 4.340 -0.005 0.000 0.296 161 Q C -1.555 174.466 176.000 0.035 0.000 0.893 161 Q CA -1.044 54.769 55.803 0.016 0.000 0.772 161 Q CB 0.722 29.470 28.738 0.016 0.000 1.489 161 Q HN 0.192 nan 8.270 nan 0.000 0.420 162 T N 1.425 115.993 114.554 0.024 0.000 2.794 162 T HA 0.690 5.037 4.350 -0.005 0.000 0.280 162 T C -0.524 174.182 174.700 0.011 0.000 0.987 162 T CA -0.396 61.719 62.100 0.026 0.000 0.993 162 T CB 0.466 69.344 68.868 0.017 0.000 0.939 162 T HN 0.388 nan 8.240 nan 0.000 0.449 163 I N 3.313 123.888 120.570 0.008 0.000 2.569 163 I HA 0.452 4.619 4.170 -0.005 0.000 0.296 163 I C -1.100 174.992 176.117 -0.042 0.000 1.028 163 I CA -1.101 60.178 61.300 -0.036 0.000 1.082 163 I CB 2.130 40.096 38.000 -0.057 0.000 1.264 163 I HN 0.215 nan 8.210 nan 0.000 0.429 164 L N 7.847 129.042 121.223 -0.047 0.000 2.319 164 L HA 0.548 4.885 4.340 -0.005 0.000 0.281 164 L C -0.819 176.037 176.870 -0.022 0.000 1.005 164 L CA -0.688 54.140 54.840 -0.021 0.000 0.828 164 L CB 1.495 43.561 42.059 0.013 0.000 1.227 164 L HN 0.399 nan 8.230 nan 0.000 0.415 165 V N 5.702 125.596 119.914 -0.034 0.000 2.370 165 V HA 0.442 4.560 4.120 -0.005 0.000 0.279 165 V C -1.407 174.709 176.094 0.037 0.000 1.029 165 V CA -0.550 61.739 62.300 -0.019 0.000 0.870 165 V CB 1.325 33.102 31.823 -0.078 0.000 0.984 165 V HN 0.737 nan 8.190 nan 0.000 0.451 166 Y N 5.278 125.562 120.300 -0.026 0.000 2.417 166 Y HA 0.581 5.128 4.550 -0.005 0.000 0.336 166 Y C -0.271 175.668 175.900 0.065 0.000 0.961 166 Y CA -0.644 57.482 58.100 0.044 0.000 1.215 166 Y CB 1.071 39.599 38.460 0.114 0.000 1.120 166 Y HN 0.857 nan 8.280 nan 0.000 0.499 167 D N 6.887 127.203 120.400 -0.140 0.000 2.441 167 D HA 0.193 4.830 4.640 -0.005 0.000 0.231 167 D C -1.835 174.462 176.300 -0.006 0.000 1.073 167 D CA -0.365 53.600 54.000 -0.057 0.000 0.850 167 D CB 1.052 41.789 40.800 -0.105 0.000 1.062 167 D HN 0.587 nan 8.370 nan 0.000 0.524 168 L N 4.605 125.892 121.223 0.106 0.000 2.324 168 L HA 0.648 4.985 4.340 -0.005 0.000 0.274 168 L C 0.360 177.284 176.870 0.090 0.000 1.012 168 L CA -0.245 54.688 54.840 0.155 0.000 0.859 168 L CB 1.283 43.424 42.059 0.137 0.000 1.224 168 L HN 0.375 nan 8.230 nan 0.000 0.429 169 G N 2.333 111.179 108.800 0.076 0.000 2.773 169 G HA2 0.400 4.358 3.960 -0.005 0.000 0.186 169 G HA3 0.400 4.358 3.960 -0.005 0.000 0.186 169 G C 0.665 175.599 174.900 0.057 0.000 1.411 169 G CA -0.002 45.127 45.100 0.048 0.000 1.054 169 G HN 0.680 nan 8.290 nan 0.000 0.579 170 G N -1.252 107.578 108.800 0.049 0.000 2.453 170 G HA2 0.321 4.278 3.960 -0.005 0.000 0.215 170 G HA3 0.321 4.278 3.960 -0.005 0.000 0.215 170 G C 1.177 176.123 174.900 0.076 0.000 1.147 170 G CA 1.426 46.562 45.100 0.061 0.000 0.802 170 G HN 1.031 nan 8.290 nan 0.000 0.535 171 G N -0.864 107.971 108.800 0.059 0.000 2.801 171 G HA2 0.367 4.325 3.960 -0.005 0.000 0.213 171 G HA3 0.367 4.325 3.960 -0.005 0.000 0.213 171 G C 0.473 175.392 174.900 0.033 0.000 1.052 171 G CA 0.977 46.109 45.100 0.052 0.000 0.868 171 G HN 0.696 nan 8.290 nan 0.000 0.589 172 T N -2.196 112.382 114.554 0.040 0.000 2.906 172 T HA 0.693 5.040 4.350 -0.005 0.000 0.295 172 T C -1.678 173.090 174.700 0.113 0.000 1.075 172 T CA -0.944 61.179 62.100 0.039 0.000 1.005 172 T CB 2.696 71.565 68.868 0.002 0.000 1.136 172 T HN 0.123 nan 8.240 nan 0.000 0.498 173 F N 1.642 121.543 119.950 -0.081 0.000 2.477 173 F HA 0.633 5.158 4.527 -0.005 0.000 0.335 173 F C -1.418 174.303 175.800 -0.131 0.000 1.130 173 F CA -1.288 56.635 58.000 -0.129 0.000 0.948 173 F CB 1.350 40.269 39.000 -0.136 0.000 1.154 173 F HN 0.648 nan 8.300 nan 0.000 0.439 174 D N 5.301 125.247 120.400 -0.758 0.000 2.738 174 D HA 0.484 5.121 4.640 -0.005 0.000 0.237 174 D C -1.248 174.576 176.300 -0.794 0.000 1.123 174 D CA -0.236 53.374 54.000 -0.650 0.000 0.856 174 D CB 2.833 43.490 40.800 -0.239 0.000 1.552 174 D HN 0.450 nan 8.370 nan 0.000 0.480 175 V N -0.646 118.907 119.914 -0.602 0.000 2.638 175 V HA 0.785 4.902 4.120 -0.005 0.000 0.306 175 V C -1.081 174.898 176.094 -0.193 0.000 1.052 175 V CA -0.125 61.950 62.300 -0.375 0.000 0.885 175 V CB 1.855 33.497 31.823 -0.300 0.000 0.999 175 V HN 0.486 nan 8.190 nan 0.000 0.424 176 S N 6.175 121.801 115.700 -0.124 0.000 2.538 176 S HA 0.713 5.180 4.470 -0.005 0.000 0.288 176 S C -0.649 173.916 174.600 -0.058 0.000 1.108 176 S CA -0.489 57.662 58.200 -0.082 0.000 0.971 176 S CB 1.627 64.775 63.200 -0.086 0.000 1.041 176 S HN 0.796 nan 8.310 nan 0.000 0.483 177 I N 3.215 123.763 120.570 -0.036 0.000 2.330 177 I HA 0.315 4.482 4.170 -0.005 0.000 0.289 177 I C -1.281 174.829 176.117 -0.011 0.000 1.001 177 I CA -0.615 60.673 61.300 -0.020 0.000 1.193 177 I CB 0.912 38.909 38.000 -0.005 0.000 1.345 177 I HN 0.272 nan 8.210 nan 0.000 0.461 178 L N 7.103 128.318 121.223 -0.014 0.000 2.295 178 L HA 0.419 4.756 4.340 -0.005 0.000 0.285 178 L C 0.022 176.949 176.870 0.095 0.000 1.035 178 L CA -0.282 54.574 54.840 0.028 0.000 0.806 178 L CB 1.200 43.225 42.059 -0.056 0.000 1.214 178 L HN 0.491 nan 8.230 nan 0.000 0.426 179 E N 2.652 122.928 120.200 0.126 0.000 2.129 179 E HA 0.316 4.663 4.350 -0.005 0.000 0.268 179 E C -1.163 175.517 176.600 0.133 0.000 0.900 179 E CA -0.930 55.534 56.400 0.106 0.000 0.755 179 E CB 1.908 31.640 29.700 0.054 0.000 1.117 179 E HN 0.304 nan 8.360 nan 0.000 0.410 180 L N 3.316 124.606 121.223 0.112 0.000 2.315 180 L HA 0.413 4.750 4.340 -0.005 0.000 0.283 180 L C -0.056 176.755 176.870 -0.098 0.000 1.089 180 L CA 0.247 55.046 54.840 -0.068 0.000 0.833 180 L CB 0.750 42.732 42.059 -0.128 0.000 1.170 180 L HN 0.509 nan 8.230 nan 0.000 0.442 181 G N 3.229 111.951 108.800 -0.129 0.000 2.660 181 G HA2 0.389 4.347 3.960 -0.005 0.000 0.305 181 G HA3 0.389 4.347 3.960 -0.005 0.000 0.305 181 G C -0.487 174.346 174.900 -0.112 0.000 1.329 181 G CA -0.346 44.701 45.100 -0.089 0.000 1.000 181 G HN 0.701 nan 8.290 nan 0.000 0.514 182 D N 1.756 122.094 120.400 -0.104 0.000 2.746 182 D HA -0.115 4.522 4.640 -0.005 0.000 0.241 182 D C 1.609 177.829 176.300 -0.132 0.000 1.140 182 D CA 2.228 56.171 54.000 -0.095 0.000 0.707 182 D CB -1.077 39.683 40.800 -0.066 0.000 1.034 182 D HN 1.795 nan 8.370 nan 0.000 0.423 183 G N -1.439 107.243 108.800 -0.195 0.000 2.168 183 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.263 183 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.263 183 G C 0.350 175.052 174.900 -0.330 0.000 0.977 183 G CA 0.497 45.448 45.100 -0.249 0.000 0.659 183 G HN 0.970 nan 8.290 nan 0.000 0.533 184 V N 0.460 120.176 119.914 -0.330 0.000 2.588 184 V HA 0.690 4.807 4.120 -0.005 0.000 0.304 184 V C -0.006 175.917 176.094 -0.285 0.000 1.042 184 V CA -1.047 61.096 62.300 -0.261 0.000 0.877 184 V CB 1.623 33.384 31.823 -0.103 0.000 0.996 184 V HN 0.219 nan 8.190 nan 0.000 0.425 185 F N 2.593 122.538 119.950 -0.008 0.000 2.379 185 F HA 0.601 5.125 4.527 -0.005 0.000 0.332 185 F C 0.456 176.250 175.800 -0.011 0.000 1.096 185 F CA -0.179 57.814 58.000 -0.011 0.000 1.105 185 F CB 1.301 40.293 39.000 -0.014 0.000 1.189 185 F HN 0.547 nan 8.300 nan 0.000 0.515 186 E N 1.338 121.665 120.200 0.210 0.000 2.275 186 E HA 0.463 4.810 4.350 -0.005 0.000 0.270 186 E C -1.893 174.757 176.600 0.083 0.000 0.882 186 E CA -0.756 55.708 56.400 0.108 0.000 0.758 186 E CB 1.875 31.614 29.700 0.065 0.000 1.195 186 E HN 0.378 nan 8.360 nan 0.000 0.419 187 V N 6.186 126.129 119.914 0.050 0.000 2.405 187 V HA 0.101 4.218 4.120 -0.005 0.000 0.264 187 V C 0.778 176.885 176.094 0.022 0.000 1.048 187 V CA -0.318 61.996 62.300 0.023 0.000 0.966 187 V CB 0.833 32.661 31.823 0.009 0.000 1.015 187 V HN 0.696 nan 8.190 nan 0.000 0.477 188 K N 3.417 123.828 120.400 0.019 0.000 2.166 188 K HA 0.368 4.685 4.320 -0.005 0.000 0.201 188 K C 0.606 177.211 176.600 0.008 0.000 1.052 188 K CA 0.929 57.225 56.287 0.016 0.000 0.969 188 K CB 0.339 32.849 32.500 0.016 0.000 0.761 188 K HN 0.721 nan 8.250 nan 0.000 0.459 189 A N -0.027 122.794 122.820 0.001 0.000 2.572 189 A HA 0.673 4.990 4.320 -0.005 0.000 0.295 189 A C -1.065 176.508 177.584 -0.018 0.000 1.072 189 A CA -0.431 51.602 52.037 -0.006 0.000 0.691 189 A CB 1.753 20.749 19.000 -0.007 0.000 1.291 189 A HN -0.018 nan 8.150 nan 0.000 0.404 190 T N 0.142 114.683 114.554 -0.022 0.000 2.956 190 T HA 0.806 5.153 4.350 -0.005 0.000 0.312 190 T C -0.766 173.893 174.700 -0.069 0.000 1.151 190 T CA 0.372 62.450 62.100 -0.037 0.000 1.024 190 T CB 1.635 70.513 68.868 0.016 0.000 1.140 190 T HN 2.105 nan 8.240 nan 0.000 0.473 191 A N 1.382 124.128 122.820 -0.124 0.000 2.608 191 A HA 1.004 5.322 4.320 -0.005 0.000 0.292 191 A C -0.371 177.067 177.584 -0.243 0.000 1.066 191 A CA -0.083 51.867 52.037 -0.144 0.000 0.676 191 A CB 1.457 20.403 19.000 -0.090 0.000 1.277 191 A HN 1.378 nan 8.150 nan 0.000 0.413 192 G N -0.415 108.259 108.800 -0.209 0.000 2.341 192 G HA2 0.543 4.500 3.960 -0.005 0.000 0.299 192 G HA3 0.543 4.500 3.960 -0.005 0.000 0.299 192 G C -2.466 172.398 174.900 -0.059 0.000 1.274 192 G CA 0.225 45.175 45.100 -0.249 0.000 0.853 192 G HN 0.960 nan 8.290 nan 0.000 0.493 193 D N 0.028 120.443 120.400 0.025 0.000 2.602 193 D HA 0.209 4.846 4.640 -0.005 0.000 0.245 193 D C 0.212 176.514 176.300 0.003 0.000 1.325 193 D CA -0.572 53.466 54.000 0.063 0.000 0.952 193 D CB 1.143 42.044 40.800 0.168 0.000 1.317 193 D HN 0.355 nan 8.370 nan 0.000 0.577 194 N N 2.409 121.044 118.700 -0.109 0.000 2.362 194 N HA -0.055 4.682 4.740 -0.005 0.000 0.204 194 N C -0.401 174.810 175.510 -0.498 0.000 1.166 194 N CA 0.137 53.034 53.050 -0.254 0.000 0.831 194 N CB -0.258 38.042 38.487 -0.311 0.000 1.008 194 N HN 0.436 nan 8.380 nan 0.000 0.472 195 H N -0.436 118.647 119.070 0.021 0.000 2.924 195 H HA 0.364 4.918 4.556 -0.005 0.000 0.229 195 H C -1.376 173.962 175.328 0.016 0.000 1.345 195 H CA -0.519 55.538 56.048 0.015 0.000 1.044 195 H CB 0.545 30.307 29.762 -0.001 0.000 2.221 195 H HN 0.028 nan 8.280 nan 0.000 0.574 196 L N 1.049 122.331 121.223 0.099 0.000 2.504 196 L HA 0.754 5.091 4.340 -0.005 0.000 0.265 196 L C -0.403 176.539 176.870 0.120 0.000 0.975 196 L CA -0.057 54.829 54.840 0.076 0.000 0.864 196 L CB 1.045 43.135 42.059 0.050 0.000 1.212 196 L HN 0.330 nan 8.230 nan 0.000 0.416 197 G N 1.677 110.571 108.800 0.156 0.000 2.548 197 G HA2 0.428 4.385 3.960 -0.005 0.000 0.301 197 G HA3 0.428 4.385 3.960 -0.005 0.000 0.301 197 G C 0.368 175.458 174.900 0.317 0.000 1.349 197 G CA -0.094 45.126 45.100 0.200 0.000 0.792 197 G HN 0.733 nan 8.290 nan 0.000 0.481 198 G N -0.236 108.697 108.800 0.222 0.000 2.507 198 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.221 198 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.221 198 G C 1.129 176.183 174.900 0.256 0.000 1.119 198 G CA 1.908 47.143 45.100 0.224 0.000 0.751 198 G HN 0.522 nan 8.290 nan 0.000 0.574 199 D N 0.978 121.484 120.400 0.177 0.000 2.149 199 D HA -0.082 4.556 4.640 -0.005 0.000 0.198 199 D C 2.038 178.426 176.300 0.147 0.000 0.990 199 D CA 0.985 55.068 54.000 0.138 0.000 0.839 199 D CB -0.223 40.639 40.800 0.103 0.000 0.948 199 D HN 0.280 nan 8.370 nan 0.000 0.460 200 D N -0.548 119.939 120.400 0.145 0.000 2.219 200 D HA -0.097 4.540 4.640 -0.005 0.000 0.205 200 D C 1.927 178.232 176.300 0.008 0.000 0.970 200 D CA 0.440 54.462 54.000 0.037 0.000 0.851 200 D CB -0.228 40.533 40.800 -0.064 0.000 0.943 200 D HN 0.278 nan 8.370 nan 0.000 0.488 201 F N 1.565 121.567 119.950 0.086 0.000 2.259 201 F HA -0.087 4.437 4.527 -0.004 0.000 0.298 201 F C 2.082 178.017 175.800 0.226 0.000 1.088 201 F CA 0.591 58.702 58.000 0.185 0.000 1.358 201 F CB -0.069 39.081 39.000 0.250 0.000 1.040 201 F HN -0.217 nan 8.300 nan 0.000 0.505 202 D N 0.016 120.611 120.400 0.326 0.000 2.103 202 D HA -0.251 4.386 4.640 -0.005 0.000 0.190 202 D C 2.104 178.493 176.300 0.150 0.000 0.997 202 D CA 1.423 55.534 54.000 0.185 0.000 0.833 202 D CB -0.611 40.265 40.800 0.126 0.000 0.961 202 D HN 0.151 nan 8.370 nan 0.000 0.447 203 Q N 0.552 120.425 119.800 0.123 0.000 2.084 203 Q HA -0.127 4.210 4.340 -0.005 0.000 0.202 203 Q C 2.216 178.280 176.000 0.107 0.000 0.978 203 Q CA 1.371 57.230 55.803 0.093 0.000 0.844 203 Q CB -0.429 28.348 28.738 0.065 0.000 0.898 203 Q HN 0.336 nan 8.270 nan 0.000 0.426 204 V N -0.930 119.052 119.914 0.112 0.000 2.252 204 V HA -0.247 3.871 4.120 -0.005 0.000 0.249 204 V C 1.967 178.175 176.094 0.191 0.000 1.056 204 V CA 1.990 64.374 62.300 0.140 0.000 1.022 204 V CB -0.689 31.202 31.823 0.114 0.000 0.641 204 V HN 0.354 nan 8.190 nan 0.000 0.445 205 I N 0.391 121.094 120.570 0.220 0.000 2.142 205 I HA -0.190 3.977 4.170 -0.005 0.000 0.240 205 I C 2.694 178.934 176.117 0.204 0.000 1.078 205 I CA 2.238 63.671 61.300 0.223 0.000 1.343 205 I CB -1.134 36.962 38.000 0.159 0.000 1.046 205 I HN 0.343 nan 8.210 nan 0.000 0.405 206 I N 1.025 121.680 120.570 0.142 0.000 2.194 206 I HA -0.337 3.830 4.170 -0.005 0.000 0.246 206 I C 2.139 178.321 176.117 0.109 0.000 1.093 206 I CA 1.564 62.926 61.300 0.103 0.000 1.355 206 I CB -0.518 37.527 38.000 0.074 0.000 1.046 206 I HN 0.216 nan 8.210 nan 0.000 0.413 207 D N -0.155 120.321 120.400 0.126 0.000 2.117 207 D HA -0.224 4.413 4.640 -0.005 0.000 0.198 207 D C 1.945 178.336 176.300 0.151 0.000 0.982 207 D CA 1.274 55.344 54.000 0.116 0.000 0.828 207 D CB -0.458 40.406 40.800 0.107 0.000 0.967 207 D HN 0.434 nan 8.370 nan 0.000 0.464 208 Y N 1.219 121.557 120.300 0.064 0.000 2.224 208 Y HA -0.156 4.391 4.550 -0.005 0.000 0.289 208 Y C 2.080 178.024 175.900 0.073 0.000 1.146 208 Y CA 1.251 59.391 58.100 0.066 0.000 1.182 208 Y CB -0.143 38.364 38.460 0.079 0.000 0.983 208 Y HN -0.090 nan 8.280 nan 0.000 0.524 209 L N -0.433 120.843 121.223 0.089 0.000 2.005 209 L HA -0.168 4.169 4.340 -0.005 0.000 0.207 209 L C 2.666 179.542 176.870 0.011 0.000 1.072 209 L CA 1.385 56.226 54.840 0.002 0.000 0.744 209 L CB -0.969 41.131 42.059 0.068 0.000 0.895 209 L HN 0.332 nan 8.230 nan 0.000 0.433 210 V N -2.492 117.444 119.914 0.036 0.000 2.867 210 V HA -0.203 3.914 4.120 -0.005 0.000 0.260 210 V C 1.612 177.764 176.094 0.097 0.000 1.099 210 V CA 2.057 64.397 62.300 0.066 0.000 1.122 210 V CB -0.902 30.947 31.823 0.045 0.000 0.708 210 V HN 0.478 nan 8.190 nan 0.000 0.490 211 N N -0.297 118.423 118.700 0.033 0.000 2.251 211 N HA -0.083 4.654 4.740 -0.005 0.000 0.181 211 N C 1.903 177.399 175.510 -0.024 0.000 1.019 211 N CA 1.040 54.095 53.050 0.009 0.000 0.862 211 N CB -0.155 38.326 38.487 -0.009 0.000 0.992 211 N HN 0.456 nan 8.380 nan 0.000 0.429 212 Q N 0.257 120.002 119.800 -0.092 0.000 2.124 212 Q HA -0.127 4.211 4.340 -0.005 0.000 0.202 212 Q C 1.573 177.576 176.000 0.005 0.000 0.977 212 Q CA 1.106 56.842 55.803 -0.111 0.000 0.850 212 Q CB -0.310 28.302 28.738 -0.209 0.000 0.901 212 Q HN 0.406 nan 8.270 nan 0.000 0.429 213 F N 1.415 121.339 119.950 -0.043 0.000 2.293 213 F HA -0.049 4.475 4.527 -0.005 0.000 0.297 213 F C 2.161 177.989 175.800 0.047 0.000 1.089 213 F CA 0.999 59.037 58.000 0.063 0.000 1.377 213 F CB 0.190 39.234 39.000 0.074 0.000 1.051 213 F HN -0.081 nan 8.300 nan 0.000 0.511 214 K N -0.416 120.070 120.400 0.144 0.000 2.148 214 K HA -0.170 4.147 4.320 -0.005 0.000 0.204 214 K C 1.771 178.350 176.600 -0.036 0.000 1.050 214 K CA 1.332 57.656 56.287 0.062 0.000 0.942 214 K CB -0.085 32.450 32.500 0.060 0.000 0.724 214 K HN 0.313 nan 8.250 nan 0.000 0.446 215 Q N -0.703 119.053 119.800 -0.073 0.000 2.408 215 Q HA -0.026 4.311 4.340 -0.005 0.000 0.205 215 Q C 1.665 177.546 176.000 -0.199 0.000 0.919 215 Q CA 0.974 56.712 55.803 -0.109 0.000 0.932 215 Q CB 0.887 29.573 28.738 -0.086 0.000 1.058 215 Q HN 0.374 nan 8.270 nan 0.000 0.517 216 E N -0.661 119.342 120.200 -0.327 0.000 2.431 216 E HA 0.014 4.362 4.350 -0.005 0.000 0.200 216 E C 0.850 176.880 176.600 -0.949 0.000 0.995 216 E CA 0.588 56.628 56.400 -0.600 0.000 0.915 216 E CB 0.126 29.415 29.700 -0.686 0.000 0.930 216 E HN 0.433 nan 8.360 nan 0.000 0.496 217 H N -2.300 116.558 119.070 -0.354 0.000 3.787 217 H HA 0.329 4.882 4.556 -0.005 0.000 0.262 217 H C 1.524 176.730 175.328 -0.203 0.000 1.181 217 H CA 0.316 56.154 56.048 -0.350 0.000 1.159 217 H CB 1.367 30.739 29.762 -0.650 0.000 1.563 217 H HN 0.562 nan 8.280 nan 0.000 0.699 218 G N 2.026 110.782 108.800 -0.073 0.000 2.153 218 G HA2 -0.288 3.670 3.960 -0.005 0.000 0.252 218 G HA3 -0.288 3.670 3.960 -0.005 0.000 0.252 218 G C 0.127 175.046 174.900 0.031 0.000 0.994 218 G CA 0.558 45.646 45.100 -0.019 0.000 0.698 218 G HN 0.334 nan 8.290 nan 0.000 0.521 219 I N 0.355 120.970 120.570 0.075 0.000 2.441 219 I HA 0.385 4.552 4.170 -0.005 0.000 0.295 219 I C -0.516 175.741 176.117 0.233 0.000 0.994 219 I CA -0.850 60.547 61.300 0.161 0.000 1.144 219 I CB 1.816 39.961 38.000 0.241 0.000 1.314 219 I HN 0.048 nan 8.210 nan 0.000 0.445 220 D N 6.212 126.703 120.400 0.152 0.000 2.467 220 D HA 0.283 4.920 4.640 -0.005 0.000 0.220 220 D C 0.770 177.123 176.300 0.089 0.000 1.103 220 D CA -0.271 53.801 54.000 0.120 0.000 0.886 220 D CB 0.884 41.727 40.800 0.072 0.000 1.025 220 D HN 0.414 nan 8.370 nan 0.000 0.514 221 L N 2.365 123.631 121.223 0.072 0.000 2.191 221 L HA -0.122 4.215 4.340 -0.005 0.000 0.212 221 L C 2.258 179.120 176.870 -0.012 0.000 1.103 221 L CA 1.090 55.917 54.840 -0.022 0.000 0.769 221 L CB -0.520 41.441 42.059 -0.162 0.000 0.908 221 L HN 0.427 nan 8.230 nan 0.000 0.438 222 S N -0.691 115.015 115.700 0.010 0.000 2.584 222 S HA -0.107 4.360 4.470 -0.005 0.000 0.240 222 S C 1.565 176.174 174.600 0.016 0.000 0.975 222 S CA 0.622 58.829 58.200 0.012 0.000 0.949 222 S CB -0.249 62.965 63.200 0.023 0.000 0.761 222 S HN 0.453 nan 8.310 nan 0.000 0.536 223 K N 0.401 120.812 120.400 0.018 0.000 2.353 223 K HA 0.159 4.476 4.320 -0.005 0.000 0.195 223 K C -0.314 176.294 176.600 0.014 0.000 1.031 223 K CA 0.141 56.440 56.287 0.019 0.000 1.079 223 K CB 0.209 32.725 32.500 0.026 0.000 0.857 223 K HN 0.315 nan 8.250 nan 0.000 0.535 224 D N 1.433 121.836 120.400 0.006 0.000 2.441 224 D HA 0.128 4.765 4.640 -0.005 0.000 0.231 224 D C 0.545 176.842 176.300 -0.004 0.000 1.073 224 D CA -0.160 53.840 54.000 0.001 0.000 0.850 224 D CB 1.088 41.884 40.800 -0.006 0.000 1.062 224 D HN -0.177 nan 8.370 nan 0.000 0.524 225 K N 2.769 123.171 120.400 0.002 0.000 2.059 225 K HA -0.178 4.139 4.320 -0.005 0.000 0.212 225 K C 1.883 178.482 176.600 -0.002 0.000 1.050 225 K CA 1.465 57.754 56.287 0.003 0.000 0.927 225 K CB 0.001 32.505 32.500 0.008 0.000 0.714 225 K HN 0.547 nan 8.250 nan 0.000 0.447 226 M N 0.039 119.636 119.600 -0.004 0.000 2.159 226 M HA -0.125 4.353 4.480 -0.005 0.000 0.263 226 M C 2.455 178.745 176.300 -0.016 0.000 1.063 226 M CA 1.450 56.746 55.300 -0.007 0.000 1.110 226 M CB -0.409 32.188 32.600 -0.005 0.000 1.374 226 M HN 0.213 nan 8.290 nan 0.000 0.411 227 A N 0.304 123.108 122.820 -0.027 0.000 1.897 227 A HA -0.090 4.227 4.320 -0.005 0.000 0.215 227 A C 2.082 179.636 177.584 -0.049 0.000 1.181 227 A CA 0.981 52.986 52.037 -0.053 0.000 0.620 227 A CB -0.633 18.318 19.000 -0.082 0.000 0.821 227 A HN 0.381 nan 8.150 nan 0.000 0.443 228 L N -0.283 120.922 121.223 -0.031 0.000 2.017 228 L HA -0.177 4.160 4.340 -0.005 0.000 0.208 228 L C 2.522 179.386 176.870 -0.010 0.000 1.073 228 L CA 2.617 57.446 54.840 -0.018 0.000 0.745 228 L CB -0.766 41.291 42.059 -0.004 0.000 0.894 228 L HN 0.509 nan 8.230 nan 0.000 0.432 229 Q N -0.463 119.333 119.800 -0.006 0.000 2.135 229 Q HA -0.263 4.074 4.340 -0.005 0.000 0.204 229 Q C 2.410 178.408 176.000 -0.005 0.000 0.981 229 Q CA 1.925 57.727 55.803 -0.002 0.000 0.856 229 Q CB -0.194 28.544 28.738 -0.001 0.000 0.902 229 Q HN 0.406 nan 8.270 nan 0.000 0.425 230 R N -1.233 119.259 120.500 -0.012 0.000 2.115 230 R HA -0.038 4.300 4.340 -0.005 0.000 0.226 230 R C 1.693 177.984 176.300 -0.015 0.000 1.100 230 R CA 0.830 56.923 56.100 -0.013 0.000 0.980 230 R CB -0.139 30.151 30.300 -0.018 0.000 0.875 230 R HN 0.258 nan 8.270 nan 0.000 0.445 231 L N 0.764 121.973 121.223 -0.022 0.000 2.027 231 L HA -0.095 4.242 4.340 -0.005 0.000 0.206 231 L C 2.153 179.025 176.870 0.004 0.000 1.074 231 L CA 1.782 56.612 54.840 -0.016 0.000 0.745 231 L CB -0.815 41.229 42.059 -0.025 0.000 0.898 231 L HN 0.057 nan 8.230 nan 0.000 0.433 232 K N 0.207 120.612 120.400 0.008 0.000 1.991 232 K HA -0.200 4.117 4.320 -0.005 0.000 0.212 232 K C 1.718 178.326 176.600 0.013 0.000 1.049 232 K CA 2.014 58.312 56.287 0.018 0.000 0.932 232 K CB -0.566 31.945 32.500 0.018 0.000 0.717 232 K HN 0.225 nan 8.250 nan 0.000 0.441 233 D N 0.071 120.474 120.400 0.005 0.000 2.123 233 D HA -0.149 4.488 4.640 -0.005 0.000 0.196 233 D C 1.788 178.087 176.300 -0.003 0.000 0.992 233 D CA 1.831 55.831 54.000 0.001 0.000 0.833 233 D CB -0.486 40.313 40.800 -0.002 0.000 0.954 233 D HN 0.421 nan 8.370 nan 0.000 0.455 234 A N 0.571 123.390 122.820 -0.002 0.000 1.968 234 A HA 0.117 4.435 4.320 -0.005 0.000 0.217 234 A C 2.242 179.822 177.584 -0.007 0.000 1.169 234 A CA 1.696 53.730 52.037 -0.004 0.000 0.638 234 A CB -0.476 18.524 19.000 0.000 0.000 0.812 234 A HN 0.222 nan 8.150 nan 0.000 0.446 235 A N -0.262 122.560 122.820 0.003 0.000 1.930 235 A HA -0.122 4.195 4.320 -0.005 0.000 0.217 235 A C 2.002 179.571 177.584 -0.025 0.000 1.175 235 A CA 1.651 53.691 52.037 0.004 0.000 0.627 235 A CB -0.394 18.630 19.000 0.039 0.000 0.815 235 A HN 0.655 nan 8.150 nan 0.000 0.443 236 E N -0.012 120.181 120.200 -0.012 0.000 2.046 236 E HA -0.198 4.149 4.350 -0.005 0.000 0.190 236 E C 2.061 178.632 176.600 -0.050 0.000 0.982 236 E CA 1.281 57.668 56.400 -0.022 0.000 0.800 236 E CB -0.154 29.545 29.700 -0.001 0.000 0.756 236 E HN 0.598 nan 8.360 nan 0.000 0.449 237 K N 0.166 120.543 120.400 -0.039 0.000 2.103 237 K HA -0.144 4.173 4.320 -0.005 0.000 0.207 237 K C 1.913 178.473 176.600 -0.067 0.000 1.048 237 K CA 1.239 57.499 56.287 -0.044 0.000 0.930 237 K CB -0.136 32.347 32.500 -0.028 0.000 0.716 237 K HN 0.153 nan 8.250 nan 0.000 0.444 238 A N 1.549 124.320 122.820 -0.082 0.000 1.929 238 A HA -0.133 4.185 4.320 -0.005 0.000 0.216 238 A C 2.029 179.486 177.584 -0.211 0.000 1.176 238 A CA 1.444 53.413 52.037 -0.112 0.000 0.628 238 A CB -0.437 18.509 19.000 -0.090 0.000 0.816 238 A HN 0.409 nan 8.150 nan 0.000 0.444 239 K N 0.300 120.532 120.400 -0.279 0.000 2.032 239 K HA -0.200 4.117 4.320 -0.005 0.000 0.209 239 K C 1.918 178.352 176.600 -0.278 0.000 1.048 239 K CA 1.796 57.803 56.287 -0.466 0.000 0.927 239 K CB -0.214 32.073 32.500 -0.356 0.000 0.712 239 K HN 0.446 nan 8.250 nan 0.000 0.441 240 K N 0.629 120.935 120.400 -0.157 0.000 2.026 240 K HA -0.164 4.153 4.320 -0.005 0.000 0.208 240 K C 2.141 178.691 176.600 -0.083 0.000 1.048 240 K CA 1.957 58.186 56.287 -0.097 0.000 0.929 240 K CB -0.135 32.326 32.500 -0.065 0.000 0.713 240 K HN 0.288 nan 8.250 nan 0.000 0.439 241 E N 0.625 120.775 120.200 -0.083 0.000 2.160 241 E HA -0.169 4.178 4.350 -0.005 0.000 0.195 241 E C 1.490 178.055 176.600 -0.059 0.000 0.991 241 E CA 0.646 57.010 56.400 -0.060 0.000 0.810 241 E CB 0.022 29.692 29.700 -0.051 0.000 0.742 241 E HN 0.046 nan 8.360 nan 0.000 0.466 242 L N 0.399 121.566 121.223 -0.094 0.000 2.622 242 L HA -0.029 4.308 4.340 -0.005 0.000 0.233 242 L C 1.673 178.535 176.870 -0.014 0.000 1.156 242 L CA 1.221 56.023 54.840 -0.064 0.000 0.866 242 L CB -0.235 41.742 42.059 -0.135 0.000 0.980 242 L HN -0.052 nan 8.230 nan 0.000 0.448 243 S N -1.371 114.313 115.700 -0.027 0.000 2.501 243 S HA 0.146 4.614 4.470 -0.005 0.000 0.220 243 S C 1.646 176.244 174.600 -0.004 0.000 0.997 243 S CA 0.725 58.922 58.200 -0.005 0.000 0.919 243 S CB 0.338 63.525 63.200 -0.020 0.000 0.778 243 S HN 0.528 nan 8.310 nan 0.000 0.523 244 G N -0.002 108.792 108.800 -0.009 0.000 3.342 244 G HA2 0.475 4.432 3.960 -0.005 0.000 0.252 244 G HA3 0.475 4.432 3.960 -0.005 0.000 0.252 244 G C -0.291 174.607 174.900 -0.004 0.000 1.011 244 G CA 0.062 45.158 45.100 -0.006 0.000 0.869 244 G HN 0.259 nan 8.290 nan 0.000 0.514 245 V N 0.509 120.421 119.914 -0.003 0.000 2.971 245 V HA 0.459 4.576 4.120 -0.005 0.000 0.309 245 V C 1.110 177.209 176.094 0.008 0.000 1.130 245 V CA 0.146 62.446 62.300 -0.000 0.000 0.964 245 V CB 2.346 34.165 31.823 -0.006 0.000 1.029 245 V HN 0.234 nan 8.190 nan 0.000 0.427 246 T N 0.857 115.419 114.554 0.013 0.000 3.081 246 T HA 0.247 4.595 4.350 -0.005 0.000 0.250 246 T C 0.270 174.985 174.700 0.024 0.000 1.100 246 T CA 0.409 62.523 62.100 0.023 0.000 1.038 246 T CB 0.079 68.960 68.868 0.022 0.000 0.962 246 T HN 0.549 nan 8.240 nan 0.000 0.516 247 Q N -0.021 119.788 119.800 0.015 0.000 2.345 247 Q HA 0.588 4.925 4.340 -0.005 0.000 0.275 247 Q C -1.685 174.319 176.000 0.007 0.000 1.063 247 Q CA -0.549 55.264 55.803 0.016 0.000 0.819 247 Q CB 2.521 31.269 28.738 0.018 0.000 1.356 247 Q HN 0.208 nan 8.270 nan 0.000 0.418 248 T N 1.453 116.012 114.554 0.008 0.000 2.853 248 T HA 0.332 4.679 4.350 -0.005 0.000 0.311 248 T C -1.815 172.892 174.700 0.012 0.000 1.307 248 T CA -0.513 61.587 62.100 0.000 0.000 1.019 248 T CB 1.678 70.533 68.868 -0.022 0.000 1.264 248 T HN 0.469 nan 8.240 nan 0.000 0.497 249 Q N 2.583 122.389 119.800 0.010 0.000 2.314 249 Q HA 0.443 4.780 4.340 -0.005 0.000 0.259 249 Q C -0.860 175.151 176.000 0.019 0.000 0.951 249 Q CA -0.493 55.322 55.803 0.020 0.000 0.909 249 Q CB 1.478 30.227 28.738 0.017 0.000 1.236 249 Q HN 0.517 nan 8.270 nan 0.000 0.444 250 I N 1.760 122.349 120.570 0.033 0.000 2.291 250 I HA 0.087 4.254 4.170 -0.005 0.000 0.290 250 I C 0.287 176.425 176.117 0.035 0.000 1.050 250 I CA 0.195 61.514 61.300 0.031 0.000 1.245 250 I CB 1.268 39.296 38.000 0.047 0.000 1.405 250 I HN 0.295 nan 8.210 nan 0.000 0.478 251 S N 7.592 123.308 115.700 0.027 0.000 2.566 251 S HA 0.573 5.040 4.470 -0.005 0.000 0.324 251 S C -0.802 173.820 174.600 0.036 0.000 1.081 251 S CA -0.531 57.688 58.200 0.031 0.000 1.105 251 S CB 0.262 63.476 63.200 0.024 0.000 0.981 251 S HN 0.348 nan 8.310 nan 0.000 0.464 252 L N 7.677 128.926 121.223 0.043 0.000 2.502 252 L HA 0.501 4.839 4.340 -0.005 0.000 0.247 252 L C -2.201 174.724 176.870 0.090 0.000 1.180 252 L CA -2.129 52.737 54.840 0.044 0.000 0.956 252 L CB 0.926 42.979 42.059 -0.009 0.000 1.282 252 L HN 0.493 nan 8.230 nan 0.000 0.470 253 P HA 0.153 nan 4.420 nan 0.000 0.272 253 P C 0.123 177.641 177.300 0.364 0.000 1.230 253 P CA -0.256 63.008 63.100 0.274 0.000 0.788 253 P CB 0.505 32.344 31.700 0.232 0.000 0.949 254 F N -1.133 118.982 119.950 0.275 0.000 3.048 254 F HA -0.195 4.329 4.527 -0.005 0.000 0.269 254 F C 1.591 177.362 175.800 -0.048 0.000 0.960 254 F CA 0.136 58.135 58.000 -0.002 0.000 0.909 254 F CB -1.831 37.204 39.000 0.058 0.000 0.837 254 F HN 0.264 nan 8.300 nan 0.000 0.768 255 I N -1.574 119.002 120.570 0.010 0.000 2.353 255 I HA -0.091 4.076 4.170 -0.005 0.000 0.248 255 I C 1.473 177.537 176.117 -0.088 0.000 1.119 255 I CA 2.132 63.390 61.300 -0.069 0.000 1.417 255 I CB -0.030 37.847 38.000 -0.206 0.000 1.078 255 I HN 0.364 nan 8.210 nan 0.000 0.421 256 S N -1.409 114.253 115.700 -0.063 0.000 3.121 256 S HA 0.824 5.291 4.470 -0.005 0.000 0.324 256 S C -1.531 173.063 174.600 -0.010 0.000 1.192 256 S CA 0.065 58.261 58.200 -0.007 0.000 0.937 256 S CB 1.471 64.718 63.200 0.079 0.000 1.336 256 S HN 0.343 nan 8.310 nan 0.000 0.664 257 A N 1.317 124.141 122.820 0.006 0.000 2.583 257 A HA 0.647 4.964 4.320 -0.005 0.000 0.298 257 A C -1.132 176.444 177.584 -0.013 0.000 1.055 257 A CA -0.613 51.412 52.037 -0.021 0.000 0.714 257 A CB 0.815 19.817 19.000 0.004 0.000 1.277 257 A HN 0.948 nan 8.150 nan 0.000 0.406 258 N N 0.230 118.911 118.700 -0.031 0.000 3.369 258 N HA 0.374 5.111 4.740 -0.005 0.000 0.362 258 N C 0.656 176.161 175.510 -0.009 0.000 1.523 258 N CA 0.068 53.107 53.050 -0.018 0.000 0.684 258 N CB -0.039 38.431 38.487 -0.028 0.000 1.796 258 N HN 0.469 nan 8.380 nan 0.000 0.641 259 E N -0.026 120.171 120.200 -0.006 0.000 2.110 259 E HA -0.147 4.200 4.350 -0.005 0.000 0.193 259 E C 0.142 176.741 176.600 -0.001 0.000 0.988 259 E CA 1.449 57.848 56.400 -0.001 0.000 0.804 259 E CB -0.784 28.915 29.700 -0.000 0.000 0.745 259 E HN 0.591 nan 8.360 nan 0.000 0.458 260 N N 0.815 119.512 118.700 -0.006 0.000 2.383 260 N HA 0.213 4.950 4.740 -0.005 0.000 0.192 260 N C 0.605 176.112 175.510 -0.006 0.000 1.141 260 N CA 0.807 53.855 53.050 -0.004 0.000 0.851 260 N CB 1.180 39.665 38.487 -0.004 0.000 0.976 260 N HN 0.415 nan 8.380 nan 0.000 0.465 261 G N -0.174 108.619 108.800 -0.011 0.000 2.384 261 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.204 261 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.204 261 G C -2.861 172.009 174.900 -0.049 0.000 1.237 261 G CA -1.193 43.902 45.100 -0.008 0.000 1.060 261 G HN -0.015 nan 8.290 nan 0.000 0.514 262 P HA 0.486 nan 4.420 nan 0.000 0.268 262 P C -0.237 176.799 177.300 -0.440 0.000 1.205 262 P CA 0.101 63.075 63.100 -0.211 0.000 0.771 262 P CB 0.472 32.051 31.700 -0.202 0.000 0.858 263 L N 4.098 125.041 121.223 -0.466 0.000 2.346 263 L HA 0.446 4.784 4.340 -0.005 0.000 0.276 263 L C 0.035 176.593 176.870 -0.520 0.000 1.006 263 L CA -0.638 53.941 54.840 -0.437 0.000 0.817 263 L CB 1.295 43.207 42.059 -0.245 0.000 1.272 263 L HN 0.499 nan 8.230 nan 0.000 0.421 264 H N 2.904 121.937 119.070 -0.063 0.000 2.495 264 H HA 0.495 5.048 4.556 -0.005 0.000 0.348 264 H C -0.890 174.489 175.328 0.085 0.000 1.113 264 H CA -0.536 55.483 56.048 -0.048 0.000 1.195 264 H CB 2.301 31.983 29.762 -0.134 0.000 1.521 264 H HN 0.391 nan 8.280 nan 0.000 0.509 265 L N 3.288 124.612 121.223 0.168 0.000 2.276 265 L HA 0.365 4.703 4.340 -0.005 0.000 0.286 265 L C -0.900 176.037 176.870 0.113 0.000 1.024 265 L CA -0.466 54.472 54.840 0.164 0.000 0.826 265 L CB 0.286 42.356 42.059 0.019 0.000 1.211 265 L HN 0.637 nan 8.230 nan 0.000 0.422 266 E N 6.644 126.916 120.200 0.119 0.000 2.272 266 E HA 0.647 4.994 4.350 -0.005 0.000 0.269 266 E C -1.166 175.483 176.600 0.082 0.000 0.877 266 E CA -0.668 55.780 56.400 0.079 0.000 0.755 266 E CB 2.558 32.292 29.700 0.057 0.000 1.192 266 E HN 0.599 nan 8.360 nan 0.000 0.422 267 M N -1.035 118.610 119.600 0.074 0.000 2.529 267 M HA 0.283 4.760 4.480 -0.005 0.000 0.291 267 M C -1.141 175.208 176.300 0.083 0.000 1.093 267 M CA -0.552 54.800 55.300 0.085 0.000 0.890 267 M CB 1.611 34.276 32.600 0.108 0.000 1.794 267 M HN 0.124 nan 8.290 nan 0.000 0.524 268 T N 2.224 116.826 114.554 0.080 0.000 2.799 268 T HA 0.766 5.113 4.350 -0.005 0.000 0.286 268 T C -1.479 173.274 174.700 0.088 0.000 0.973 268 T CA -0.491 61.649 62.100 0.068 0.000 1.035 268 T CB 0.522 69.421 68.868 0.051 0.000 0.932 268 T HN 0.856 nan 8.240 nan 0.000 0.469 269 L N 6.053 127.320 121.223 0.072 0.000 2.313 269 L HA 0.650 4.987 4.340 -0.005 0.000 0.283 269 L C 0.411 177.310 176.870 0.048 0.000 1.013 269 L CA -0.192 54.691 54.840 0.072 0.000 0.816 269 L CB 1.750 43.848 42.059 0.065 0.000 1.236 269 L HN 0.849 nan 8.230 nan 0.000 0.419 270 T N 0.757 115.342 114.554 0.053 0.000 2.927 270 T HA 0.387 4.735 4.350 -0.005 0.000 0.281 270 T C 1.082 175.835 174.700 0.088 0.000 0.998 270 T CA -0.495 61.637 62.100 0.054 0.000 1.019 270 T CB 1.356 70.251 68.868 0.044 0.000 1.061 270 T HN 0.689 nan 8.240 nan 0.000 0.518 271 R N 0.732 121.286 120.500 0.090 0.000 2.080 271 R HA -0.050 4.287 4.340 -0.005 0.000 0.236 271 R C 2.656 179.034 176.300 0.131 0.000 1.137 271 R CA 1.852 58.040 56.100 0.146 0.000 0.943 271 R CB -1.158 29.202 30.300 0.099 0.000 0.846 271 R HN 0.855 nan 8.270 nan 0.000 0.431 272 A N 0.824 123.684 122.820 0.066 0.000 1.892 272 A HA -0.280 4.037 4.320 -0.005 0.000 0.218 272 A C 2.066 179.657 177.584 0.012 0.000 1.188 272 A CA 2.145 54.200 52.037 0.030 0.000 0.631 272 A CB -0.590 18.421 19.000 0.019 0.000 0.822 272 A HN 0.294 nan 8.150 nan 0.000 0.447 273 K N -0.935 119.476 120.400 0.017 0.000 2.057 273 K HA -0.094 4.223 4.320 -0.005 0.000 0.206 273 K C 1.611 178.193 176.600 -0.031 0.000 1.050 273 K CA 1.612 57.875 56.287 -0.041 0.000 0.935 273 K CB -0.662 31.795 32.500 -0.073 0.000 0.715 273 K HN 0.385 nan 8.250 nan 0.000 0.439 274 F N 1.797 121.696 119.950 -0.084 0.000 2.102 274 F HA -0.058 4.466 4.527 -0.005 0.000 0.298 274 F C 1.641 177.444 175.800 0.004 0.000 1.105 274 F CA 1.739 59.712 58.000 -0.046 0.000 1.239 274 F CB -0.362 38.638 39.000 0.000 0.000 0.991 274 F HN 0.163 nan 8.300 nan 0.000 0.474 275 E N -0.055 120.014 120.200 -0.218 0.000 2.110 275 E HA -0.275 4.072 4.350 -0.005 0.000 0.193 275 E C 2.175 178.654 176.600 -0.202 0.000 0.988 275 E CA 1.353 57.588 56.400 -0.275 0.000 0.804 275 E CB -0.310 29.335 29.700 -0.092 0.000 0.745 275 E HN 0.657 nan 8.360 nan 0.000 0.458 276 E N 1.012 121.133 120.200 -0.132 0.000 2.051 276 E HA -0.200 4.147 4.350 -0.005 0.000 0.192 276 E C 2.088 178.622 176.600 -0.110 0.000 0.991 276 E CA 0.840 57.180 56.400 -0.098 0.000 0.799 276 E CB -0.072 29.582 29.700 -0.077 0.000 0.748 276 E HN 0.218 nan 8.360 nan 0.000 0.449 277 L N 0.895 122.034 121.223 -0.140 0.000 2.191 277 L HA -0.101 4.236 4.340 -0.005 0.000 0.212 277 L C 2.230 179.069 176.870 -0.052 0.000 1.103 277 L CA 1.345 56.123 54.840 -0.103 0.000 0.769 277 L CB -0.183 41.820 42.059 -0.092 0.000 0.908 277 L HN 0.227 nan 8.230 nan 0.000 0.438 278 S N -1.688 113.894 115.700 -0.197 0.000 2.593 278 S HA 0.325 4.792 4.470 -0.005 0.000 0.236 278 S C 1.642 176.129 174.600 -0.188 0.000 0.991 278 S CA 0.098 58.135 58.200 -0.272 0.000 0.963 278 S CB 0.627 63.506 63.200 -0.534 0.000 0.865 278 S HN 0.199 nan 8.310 nan 0.000 0.488 279 A N 2.862 125.658 122.820 -0.040 0.000 1.972 279 A HA -0.138 4.180 4.320 -0.005 0.000 0.219 279 A C 1.923 179.509 177.584 0.003 0.000 1.169 279 A CA 1.767 53.788 52.037 -0.026 0.000 0.635 279 A CB -1.256 17.733 19.000 -0.018 0.000 0.810 279 A HN 0.970 nan 8.150 nan 0.000 0.446 280 H N -2.612 116.372 119.070 -0.143 0.000 2.389 280 H HA 0.062 4.615 4.556 -0.005 0.000 0.299 280 H C 1.687 176.924 175.328 -0.152 0.000 1.081 280 H CA 0.923 56.897 56.048 -0.123 0.000 1.345 280 H CB -0.304 29.390 29.762 -0.113 0.000 1.393 280 H HN 0.266 nan 8.280 nan 0.000 0.520 281 L N 1.148 121.899 121.223 -0.786 0.000 2.046 281 L HA -0.123 4.215 4.340 -0.005 0.000 0.208 281 L C 2.498 179.182 176.870 -0.311 0.000 1.077 281 L CA 0.943 55.357 54.840 -0.710 0.000 0.747 281 L CB -0.568 40.788 42.059 -1.172 0.000 0.896 281 L HN 0.300 nan 8.230 nan 0.000 0.432 282 V N -0.974 118.844 119.914 -0.160 0.000 2.515 282 V HA -0.194 3.924 4.120 -0.005 0.000 0.250 282 V C 2.505 178.567 176.094 -0.053 0.000 1.058 282 V CA 1.252 63.545 62.300 -0.011 0.000 1.064 282 V CB -0.435 31.407 31.823 0.032 0.000 0.675 282 V HN 0.415 nan 8.190 nan 0.000 0.461 283 E N 0.240 120.400 120.200 -0.066 0.000 2.216 283 E HA -0.061 4.286 4.350 -0.005 0.000 0.192 283 E C 2.360 178.929 176.600 -0.051 0.000 0.988 283 E CA 0.487 56.864 56.400 -0.039 0.000 0.834 283 E CB -0.061 29.629 29.700 -0.017 0.000 0.772 283 E HN 0.518 nan 8.360 nan 0.000 0.479 284 R N -0.397 120.046 120.500 -0.094 0.000 2.285 284 R HA -0.016 4.322 4.340 -0.005 0.000 0.213 284 R C 1.881 178.111 176.300 -0.117 0.000 1.068 284 R CA 0.971 57.019 56.100 -0.087 0.000 1.004 284 R CB -0.020 30.210 30.300 -0.117 0.000 0.873 284 R HN -0.034 nan 8.270 nan 0.000 0.467 285 T N 0.471 114.899 114.554 -0.210 0.000 3.067 285 T HA 0.044 4.391 4.350 -0.005 0.000 0.261 285 T C 1.652 176.328 174.700 -0.039 0.000 1.110 285 T CA 0.603 62.439 62.100 -0.439 0.000 1.113 285 T CB 0.131 68.692 68.868 -0.512 0.000 0.917 285 T HN 0.072 nan 8.240 nan 0.000 0.499 286 M N 0.425 120.047 119.600 0.036 0.000 2.236 286 M HA 0.163 4.640 4.480 -0.005 0.000 0.266 286 M C 2.693 179.065 176.300 0.119 0.000 1.070 286 M CA 1.028 56.391 55.300 0.104 0.000 1.137 286 M CB -1.634 31.001 32.600 0.058 0.000 1.378 286 M HN 0.289 nan 8.290 nan 0.000 0.426 287 G N 2.094 110.948 108.800 0.090 0.000 2.514 287 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.217 287 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.217 287 G C -0.942 174.024 174.900 0.110 0.000 1.198 287 G CA 0.715 45.865 45.100 0.082 0.000 0.780 287 G HN 0.324 nan 8.290 nan 0.000 0.565 288 P HA -0.049 nan 4.420 nan 0.000 0.217 288 P C 2.033 179.398 177.300 0.109 0.000 1.148 288 P CA 0.821 64.004 63.100 0.139 0.000 0.828 288 P CB -0.067 31.773 31.700 0.233 0.000 0.783 289 V N -0.380 119.651 119.914 0.195 0.000 2.427 289 V HA -0.207 3.910 4.120 -0.005 0.000 0.248 289 V C 2.407 178.557 176.094 0.095 0.000 1.051 289 V CA 1.738 64.136 62.300 0.164 0.000 1.048 289 V CB -0.890 31.078 31.823 0.243 0.000 0.666 289 V HN 0.099 nan 8.190 nan 0.000 0.456 290 R N -0.256 120.295 120.500 0.085 0.000 2.073 290 R HA -0.146 4.191 4.340 -0.005 0.000 0.229 290 R C 2.404 178.726 176.300 0.037 0.000 1.120 290 R CA 1.328 57.461 56.100 0.054 0.000 0.967 290 R CB -0.336 29.993 30.300 0.048 0.000 0.862 290 R HN 0.417 nan 8.270 nan 0.000 0.436 291 Q N 1.047 120.868 119.800 0.035 0.000 2.124 291 Q HA -0.092 4.245 4.340 -0.005 0.000 0.202 291 Q C 1.830 177.835 176.000 0.008 0.000 0.977 291 Q CA 1.987 57.801 55.803 0.018 0.000 0.850 291 Q CB -0.180 28.566 28.738 0.013 0.000 0.901 291 Q HN 0.336 nan 8.270 nan 0.000 0.429 292 A N -0.219 122.605 122.820 0.006 0.000 1.969 292 A HA -0.063 4.255 4.320 -0.005 0.000 0.218 292 A C 2.050 179.637 177.584 0.005 0.000 1.169 292 A CA 1.101 53.135 52.037 -0.005 0.000 0.635 292 A CB -0.544 18.445 19.000 -0.019 0.000 0.810 292 A HN 0.447 nan 8.150 nan 0.000 0.445 293 L N -1.105 120.128 121.223 0.016 0.000 2.109 293 L HA -0.187 4.150 4.340 -0.005 0.000 0.207 293 L C 2.878 179.756 176.870 0.013 0.000 1.086 293 L CA 1.515 56.366 54.840 0.017 0.000 0.760 293 L CB -0.436 41.637 42.059 0.024 0.000 0.910 293 L HN 0.551 nan 8.230 nan 0.000 0.437 294 Q N 0.161 119.969 119.800 0.013 0.000 2.020 294 Q HA -0.238 4.099 4.340 -0.005 0.000 0.202 294 Q C 1.704 177.708 176.000 0.007 0.000 0.982 294 Q CA 1.891 57.700 55.803 0.011 0.000 0.838 294 Q CB 0.074 28.819 28.738 0.011 0.000 0.899 294 Q HN 0.459 nan 8.270 nan 0.000 0.423 295 D N -0.051 120.352 120.400 0.005 0.000 2.149 295 D HA -0.152 4.485 4.640 -0.005 0.000 0.198 295 D C 1.368 177.671 176.300 0.005 0.000 0.990 295 D CA 1.374 55.376 54.000 0.003 0.000 0.839 295 D CB -0.084 40.716 40.800 -0.001 0.000 0.948 295 D HN 0.366 nan 8.370 nan 0.000 0.460 296 A N -0.252 122.571 122.820 0.006 0.000 2.218 296 A HA 0.398 4.715 4.320 -0.005 0.000 0.209 296 A C 1.650 179.239 177.584 0.008 0.000 1.168 296 A CA 0.926 52.967 52.037 0.007 0.000 0.804 296 A CB -0.134 18.870 19.000 0.007 0.000 0.834 296 A HN 0.226 nan 8.150 nan 0.000 0.482 297 G N -1.124 107.681 108.800 0.008 0.000 2.246 297 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.273 297 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.273 297 G C -0.299 174.606 174.900 0.009 0.000 1.055 297 G CA 0.523 45.628 45.100 0.008 0.000 0.851 297 G HN 0.345 nan 8.290 nan 0.000 0.500 298 L N -0.109 121.120 121.223 0.010 0.000 2.256 298 L HA 0.966 5.303 4.340 -0.005 0.000 0.261 298 L C 0.797 177.674 176.870 0.012 0.000 1.022 298 L CA -0.276 54.571 54.840 0.011 0.000 0.828 298 L CB 1.933 43.999 42.059 0.011 0.000 1.374 298 L HN 0.547 nan 8.230 nan 0.000 0.436 299 T N -3.424 111.137 114.554 0.012 0.000 2.906 299 T HA 0.486 4.833 4.350 -0.005 0.000 0.295 299 T C -2.394 172.314 174.700 0.014 0.000 1.061 299 T CA -1.794 60.314 62.100 0.013 0.000 1.000 299 T CB 1.753 70.628 68.868 0.011 0.000 1.103 299 T HN 0.302 nan 8.240 nan 0.000 0.486 300 P HA -0.141 nan 4.420 nan 0.000 0.219 300 P C 1.466 178.773 177.300 0.012 0.000 1.145 300 P CA 1.537 64.646 63.100 0.015 0.000 0.813 300 P CB -0.173 31.535 31.700 0.015 0.000 0.771 301 A N -0.634 122.192 122.820 0.010 0.000 2.014 301 A HA -0.148 4.169 4.320 -0.005 0.000 0.218 301 A C 1.826 179.415 177.584 0.009 0.000 1.163 301 A CA 1.446 53.488 52.037 0.009 0.000 0.652 301 A CB -0.864 18.141 19.000 0.008 0.000 0.808 301 A HN 0.106 nan 8.150 nan 0.000 0.449 302 D N -0.327 120.079 120.400 0.009 0.000 2.347 302 D HA 0.068 4.705 4.640 -0.005 0.000 0.215 302 D C 0.266 176.571 176.300 0.009 0.000 0.976 302 D CA 0.453 54.458 54.000 0.009 0.000 0.884 302 D CB 0.054 40.859 40.800 0.009 0.000 0.915 302 D HN 0.418 nan 8.370 nan 0.000 0.526 303 I N 2.195 122.770 120.570 0.009 0.000 2.337 303 I HA -0.005 4.163 4.170 -0.005 0.000 0.291 303 I C 0.945 177.064 176.117 0.004 0.000 1.046 303 I CA -0.324 60.979 61.300 0.005 0.000 1.324 303 I CB 1.215 39.219 38.000 0.006 0.000 1.409 303 I HN -0.283 nan 8.210 nan 0.000 0.494 304 D N 4.997 125.397 120.400 -0.001 0.000 2.249 304 D HA 0.008 4.646 4.640 -0.005 0.000 0.205 304 D C 0.441 176.736 176.300 -0.008 0.000 0.962 304 D CA 1.083 55.084 54.000 0.001 0.000 0.860 304 D CB 0.327 41.128 40.800 0.001 0.000 0.955 304 D HN 0.303 nan 8.370 nan 0.000 0.505 305 K N -0.011 120.364 120.400 -0.041 0.000 2.501 305 K HA 0.422 4.739 4.320 -0.005 0.000 0.252 305 K C -1.614 174.926 176.600 -0.100 0.000 0.934 305 K CA -0.465 55.761 56.287 -0.101 0.000 0.797 305 K CB 3.256 35.610 32.500 -0.243 0.000 1.270 305 K HN -0.309 nan 8.250 nan 0.000 0.431 306 V N 5.014 124.891 119.914 -0.062 0.000 2.384 306 V HA 0.502 4.619 4.120 -0.005 0.000 0.287 306 V C -0.672 175.372 176.094 -0.083 0.000 1.020 306 V CA -0.762 61.513 62.300 -0.041 0.000 0.850 306 V CB 1.283 33.106 31.823 -0.000 0.000 0.987 306 V HN 0.601 nan 8.190 nan 0.000 0.436 307 I N 5.829 126.329 120.570 -0.117 0.000 2.441 307 I HA 0.477 4.645 4.170 -0.005 0.000 0.295 307 I C -0.569 175.547 176.117 -0.000 0.000 0.994 307 I CA -0.372 60.827 61.300 -0.168 0.000 1.144 307 I CB 1.790 39.603 38.000 -0.312 0.000 1.314 307 I HN 0.319 nan 8.210 nan 0.000 0.445 308 L N 6.959 128.214 121.223 0.053 0.000 2.295 308 L HA 0.664 5.002 4.340 -0.005 0.000 0.285 308 L C -0.398 176.561 176.870 0.148 0.000 1.035 308 L CA -0.396 54.528 54.840 0.139 0.000 0.806 308 L CB 1.536 43.663 42.059 0.113 0.000 1.214 308 L HN 0.235 nan 8.230 nan 0.000 0.426 309 V N 1.674 121.679 119.914 0.153 0.000 2.789 309 V HA 0.957 5.075 4.120 -0.005 0.000 0.311 309 V C -0.003 176.149 176.094 0.096 0.000 1.073 309 V CA -0.444 61.917 62.300 0.102 0.000 0.921 309 V CB 1.761 33.616 31.823 0.053 0.000 1.009 309 V HN 0.914 nan 8.190 nan 0.000 0.426 310 G N 2.545 111.383 108.800 0.064 0.000 2.911 310 G HA2 0.239 4.197 3.960 -0.005 0.000 0.686 310 G HA3 0.239 4.197 3.960 -0.005 0.000 0.686 310 G C 0.612 175.538 174.900 0.043 0.000 1.136 310 G CA -0.087 45.043 45.100 0.050 0.000 0.764 310 G HN 1.394 nan 8.290 nan 0.000 0.626 311 G N 0.179 108.992 108.800 0.022 0.000 2.432 311 G HA2 0.032 3.989 3.960 -0.005 0.000 0.219 311 G HA3 0.032 3.989 3.960 -0.005 0.000 0.219 311 G C 1.941 176.833 174.900 -0.014 0.000 1.135 311 G CA 1.935 47.038 45.100 0.005 0.000 0.767 311 G HN 1.383 nan 8.290 nan 0.000 0.550 312 S N -0.163 115.522 115.700 -0.024 0.000 2.555 312 S HA -0.029 4.438 4.470 -0.005 0.000 0.230 312 S C 2.167 176.723 174.600 -0.074 0.000 0.978 312 S CA 0.992 59.130 58.200 -0.102 0.000 0.934 312 S CB -0.107 63.011 63.200 -0.137 0.000 0.766 312 S HN 0.368 nan 8.310 nan 0.000 0.533 313 T N 1.783 116.350 114.554 0.021 0.000 3.072 313 T HA 0.056 4.403 4.350 -0.005 0.000 0.266 313 T C 1.667 176.374 174.700 0.013 0.000 1.127 313 T CA 0.601 62.744 62.100 0.071 0.000 1.107 313 T CB -0.075 68.876 68.868 0.139 0.000 0.910 313 T HN 0.359 nan 8.240 nan 0.000 0.513 314 R N 0.301 120.796 120.500 -0.009 0.000 2.280 314 R HA 0.181 4.518 4.340 -0.005 0.000 0.207 314 R C 0.404 176.688 176.300 -0.026 0.000 1.043 314 R CA 0.267 56.358 56.100 -0.014 0.000 1.006 314 R CB -0.149 30.141 30.300 -0.016 0.000 0.885 314 R HN 0.390 nan 8.270 nan 0.000 0.467 315 I N 2.597 123.136 120.570 -0.052 0.000 2.587 315 I HA -0.024 4.143 4.170 -0.005 0.000 0.284 315 I C -1.491 174.615 176.117 -0.019 0.000 1.134 315 I CA -1.465 59.811 61.300 -0.040 0.000 1.410 315 I CB 0.864 38.786 38.000 -0.128 0.000 1.392 315 I HN -0.184 nan 8.210 nan 0.000 0.545 316 P HA -0.263 nan 4.420 nan 0.000 0.215 316 P C 1.407 178.702 177.300 -0.008 0.000 1.157 316 P CA 1.569 64.671 63.100 0.003 0.000 0.874 316 P CB 0.217 31.930 31.700 0.021 0.000 0.790 317 A N -0.978 121.843 122.820 0.002 0.000 1.972 317 A HA -0.143 4.175 4.320 -0.005 0.000 0.219 317 A C 2.311 179.882 177.584 -0.022 0.000 1.169 317 A CA 1.593 53.624 52.037 -0.010 0.000 0.635 317 A CB -1.615 17.379 19.000 -0.010 0.000 0.810 317 A HN 0.050 nan 8.150 nan 0.000 0.446 318 V N -0.101 119.795 119.914 -0.031 0.000 2.379 318 V HA -0.280 3.837 4.120 -0.005 0.000 0.245 318 V C 2.592 178.624 176.094 -0.104 0.000 1.044 318 V CA 2.148 64.426 62.300 -0.037 0.000 1.036 318 V CB -0.799 31.008 31.823 -0.028 0.000 0.664 318 V HN 0.655 nan 8.190 nan 0.000 0.453 319 Q N -0.354 119.390 119.800 -0.094 0.000 2.167 319 Q HA -0.254 4.083 4.340 -0.005 0.000 0.202 319 Q C 2.246 178.180 176.000 -0.111 0.000 0.970 319 Q CA 1.672 57.402 55.803 -0.122 0.000 0.855 319 Q CB -0.135 28.559 28.738 -0.073 0.000 0.911 319 Q HN 0.617 nan 8.270 nan 0.000 0.438 320 E N 0.919 121.075 120.200 -0.073 0.000 2.152 320 E HA -0.100 4.248 4.350 -0.005 0.000 0.192 320 E C 1.718 178.281 176.600 -0.062 0.000 0.983 320 E CA 1.150 57.515 56.400 -0.057 0.000 0.818 320 E CB -0.113 29.566 29.700 -0.036 0.000 0.758 320 E HN 0.320 nan 8.360 nan 0.000 0.467 321 A N 0.703 123.481 122.820 -0.070 0.000 1.898 321 A HA -0.084 4.234 4.320 -0.005 0.000 0.216 321 A C 2.206 179.742 177.584 -0.080 0.000 1.181 321 A CA 1.536 53.539 52.037 -0.057 0.000 0.620 321 A CB -0.722 18.257 19.000 -0.035 0.000 0.819 321 A HN 0.410 nan 8.150 nan 0.000 0.442 322 I N -2.545 117.923 120.570 -0.170 0.000 2.761 322 I HA -0.066 4.101 4.170 -0.005 0.000 0.261 322 I C 2.184 178.229 176.117 -0.119 0.000 1.198 322 I CA 0.940 62.125 61.300 -0.192 0.000 1.482 322 I CB -0.354 37.375 38.000 -0.452 0.000 1.100 322 I HN 0.021 nan 8.210 nan 0.000 0.445 323 K N 2.008 122.343 120.400 -0.109 0.000 2.026 323 K HA -0.108 4.210 4.320 -0.005 0.000 0.208 323 K C 2.303 178.877 176.600 -0.044 0.000 1.048 323 K CA 1.558 57.804 56.287 -0.069 0.000 0.929 323 K CB -0.100 32.362 32.500 -0.062 0.000 0.713 323 K HN 0.288 nan 8.250 nan 0.000 0.439 324 R N 0.414 120.890 120.500 -0.040 0.000 2.090 324 R HA -0.032 4.305 4.340 -0.005 0.000 0.228 324 R C 2.240 178.531 176.300 -0.014 0.000 1.110 324 R CA 0.911 56.997 56.100 -0.024 0.000 0.973 324 R CB 0.003 30.290 30.300 -0.021 0.000 0.869 324 R HN 0.165 nan 8.270 nan 0.000 0.440 325 E N 0.044 120.236 120.200 -0.013 0.000 2.106 325 E HA -0.132 4.215 4.350 -0.005 0.000 0.192 325 E C 1.326 177.931 176.600 0.009 0.000 0.984 325 E CA 1.126 57.529 56.400 0.005 0.000 0.806 325 E CB 0.223 29.936 29.700 0.022 0.000 0.750 325 E HN 0.137 nan 8.360 nan 0.000 0.458 326 L N -1.164 120.059 121.223 -0.000 0.000 2.556 326 L HA 0.225 4.562 4.340 -0.005 0.000 0.226 326 L C 1.424 178.294 176.870 -0.000 0.000 1.089 326 L CA 0.894 55.736 54.840 0.004 0.000 0.864 326 L CB -0.008 42.054 42.059 0.005 0.000 1.067 326 L HN 0.195 nan 8.230 nan 0.000 0.477 327 G N 0.246 109.041 108.800 -0.008 0.000 2.160 327 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.251 327 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.251 327 G C 0.441 175.337 174.900 -0.007 0.000 1.008 327 G CA 0.427 45.523 45.100 -0.007 0.000 0.724 327 G HN 0.353 nan 8.290 nan 0.000 0.514 328 K N -0.461 119.933 120.400 -0.009 0.000 2.375 328 K HA 0.491 4.808 4.320 -0.005 0.000 0.249 328 K C -0.702 175.889 176.600 -0.014 0.000 0.942 328 K CA -1.068 55.217 56.287 -0.004 0.000 0.806 328 K CB 1.978 34.484 32.500 0.010 0.000 1.227 328 K HN 0.067 nan 8.250 nan 0.000 0.430 329 E N 3.130 123.321 120.200 -0.016 0.000 2.129 329 E HA 0.159 4.506 4.350 -0.005 0.000 0.283 329 E C -2.403 174.180 176.600 -0.029 0.000 1.080 329 E CA -1.934 54.444 56.400 -0.037 0.000 0.867 329 E CB 0.469 30.136 29.700 -0.055 0.000 1.056 329 E HN 0.127 nan 8.360 nan 0.000 0.404 330 P HA 0.051 nan 4.420 nan 0.000 0.267 330 P C -1.088 176.217 177.300 0.009 0.000 1.200 330 P CA 0.125 63.227 63.100 0.003 0.000 0.772 330 P CB 0.421 32.092 31.700 -0.048 0.000 0.855 331 H N 1.068 120.092 119.070 -0.078 0.000 2.517 331 H HA 0.260 4.814 4.556 -0.005 0.000 0.317 331 H C 0.916 176.264 175.328 0.034 0.000 1.080 331 H CA -0.103 55.913 56.048 -0.053 0.000 1.301 331 H CB 0.931 30.547 29.762 -0.244 0.000 1.425 331 H HN 0.364 nan 8.280 nan 0.000 0.471 332 K N 1.330 121.853 120.400 0.206 0.000 2.501 332 K HA 0.221 4.538 4.320 -0.005 0.000 0.204 332 K C 1.536 178.260 176.600 0.207 0.000 1.067 332 K CA 0.059 56.465 56.287 0.199 0.000 1.060 332 K CB 0.665 33.219 32.500 0.090 0.000 0.873 332 K HN 0.584 nan 8.250 nan 0.000 0.540 333 G N 1.555 110.535 108.800 0.299 0.000 2.503 333 G HA2 -0.192 3.766 3.960 -0.005 0.000 0.221 333 G HA3 -0.192 3.766 3.960 -0.005 0.000 0.221 333 G C 0.638 175.531 174.900 -0.010 0.000 1.131 333 G CA 1.210 46.407 45.100 0.162 0.000 0.756 333 G HN 0.282 nan 8.290 nan 0.000 0.572 334 V N -0.504 119.335 119.914 -0.126 0.000 2.513 334 V HA 0.513 4.631 4.120 -0.005 0.000 0.299 334 V C -0.131 175.928 176.094 -0.057 0.000 1.035 334 V CA -1.567 60.608 62.300 -0.209 0.000 0.889 334 V CB 1.542 33.082 31.823 -0.471 0.000 0.988 334 V HN 0.168 nan 8.190 nan 0.000 0.440 335 N N 7.575 126.247 118.700 -0.045 0.000 2.160 335 N HA -0.002 4.735 4.740 -0.005 0.000 0.283 335 N C -1.322 174.193 175.510 0.009 0.000 1.363 335 N CA -0.214 52.829 53.050 -0.012 0.000 0.848 335 N CB 1.194 39.667 38.487 -0.024 0.000 1.127 335 N HN 0.664 nan 8.380 nan 0.000 0.493 336 P HA -0.105 nan 4.420 nan 0.000 0.225 336 P C 0.058 177.378 177.300 0.033 0.000 1.148 336 P CA 1.048 64.182 63.100 0.057 0.000 0.779 336 P CB 0.429 32.171 31.700 0.070 0.000 0.780 337 D N 0.131 120.540 120.400 0.015 0.000 2.333 337 D HA -0.027 4.610 4.640 -0.005 0.000 0.208 337 D C 1.388 177.688 176.300 0.001 0.000 0.984 337 D CA 0.767 54.772 54.000 0.007 0.000 0.873 337 D CB 0.149 40.950 40.800 0.002 0.000 0.935 337 D HN 0.437 nan 8.370 nan 0.000 0.521 338 E N 0.171 120.368 120.200 -0.006 0.000 2.539 338 E HA 0.049 4.396 4.350 -0.005 0.000 0.215 338 E C 1.846 178.433 176.600 -0.023 0.000 0.965 338 E CA -0.094 56.297 56.400 -0.016 0.000 1.019 338 E CB 0.821 30.506 29.700 -0.025 0.000 1.059 338 E HN -0.109 nan 8.360 nan 0.000 0.496 339 V N 1.176 121.082 119.914 -0.014 0.000 2.324 339 V HA -0.278 3.840 4.120 -0.005 0.000 0.250 339 V C 2.043 178.129 176.094 -0.013 0.000 1.060 339 V CA 1.760 64.051 62.300 -0.015 0.000 1.042 339 V CB -0.071 31.779 31.823 0.044 0.000 0.650 339 V HN 0.147 nan 8.190 nan 0.000 0.450 340 V N 0.164 120.070 119.914 -0.014 0.000 2.307 340 V HA -0.172 3.945 4.120 -0.005 0.000 0.245 340 V C 2.764 178.837 176.094 -0.034 0.000 1.045 340 V CA 2.056 64.338 62.300 -0.030 0.000 1.024 340 V CB -1.166 30.631 31.823 -0.043 0.000 0.651 340 V HN 0.647 nan 8.190 nan 0.000 0.449 341 A N -0.103 122.699 122.820 -0.031 0.000 1.972 341 A HA -0.143 4.174 4.320 -0.005 0.000 0.219 341 A C 2.140 179.705 177.584 -0.032 0.000 1.169 341 A CA 1.512 53.530 52.037 -0.031 0.000 0.635 341 A CB -0.446 18.538 19.000 -0.025 0.000 0.810 341 A HN 0.411 nan 8.150 nan 0.000 0.446 342 I N -0.134 120.415 120.570 -0.034 0.000 2.252 342 I HA -0.167 4.001 4.170 -0.005 0.000 0.245 342 I C 2.630 178.730 176.117 -0.028 0.000 1.102 342 I CA 1.560 62.837 61.300 -0.038 0.000 1.385 342 I CB -1.819 36.148 38.000 -0.055 0.000 1.064 342 I HN 0.362 nan 8.210 nan 0.000 0.414 343 G N 0.396 109.182 108.800 -0.025 0.000 2.422 343 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.218 343 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.218 343 G C 1.818 176.712 174.900 -0.010 0.000 1.140 343 G CA 0.788 45.881 45.100 -0.012 0.000 0.775 343 G HN 0.476 nan 8.290 nan 0.000 0.545 344 A N 0.941 123.749 122.820 -0.020 0.000 1.968 344 A HA 0.428 4.745 4.320 -0.005 0.000 0.217 344 A C 2.692 180.268 177.584 -0.013 0.000 1.169 344 A CA 1.832 53.857 52.037 -0.019 0.000 0.638 344 A CB -0.468 18.516 19.000 -0.028 0.000 0.812 344 A HN 0.630 nan 8.150 nan 0.000 0.446 345 A N -0.305 122.506 122.820 -0.016 0.000 2.016 345 A HA 0.095 4.412 4.320 -0.005 0.000 0.217 345 A C 2.012 179.594 177.584 -0.004 0.000 1.162 345 A CA 1.104 53.134 52.037 -0.012 0.000 0.662 345 A CB -0.467 18.523 19.000 -0.018 0.000 0.812 345 A HN 0.471 nan 8.150 nan 0.000 0.450 346 I N -0.957 119.613 120.570 -0.001 0.000 2.202 346 I HA -0.224 3.943 4.170 -0.005 0.000 0.242 346 I C 2.720 178.845 176.117 0.013 0.000 1.091 346 I CA 1.024 62.328 61.300 0.008 0.000 1.368 346 I CB -0.235 37.773 38.000 0.014 0.000 1.058 346 I HN 0.290 nan 8.210 nan 0.000 0.410 347 Q N 0.682 120.490 119.800 0.014 0.000 2.124 347 Q HA -0.154 4.183 4.340 -0.005 0.000 0.202 347 Q C 2.254 178.260 176.000 0.010 0.000 0.977 347 Q CA 1.825 57.638 55.803 0.016 0.000 0.850 347 Q CB -0.463 28.284 28.738 0.016 0.000 0.901 347 Q HN 0.615 nan 8.270 nan 0.000 0.429 348 G N -0.282 108.521 108.800 0.004 0.000 2.402 348 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.216 348 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.216 348 G C 1.430 176.333 174.900 0.005 0.000 1.162 348 G CA 0.854 45.956 45.100 0.003 0.000 0.777 348 G HN 0.496 nan 8.290 nan 0.000 0.539 349 G N 0.376 109.179 108.800 0.006 0.000 2.408 349 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.217 349 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.217 349 G C 1.760 176.665 174.900 0.009 0.000 1.150 349 G CA 1.126 46.231 45.100 0.008 0.000 0.776 349 G HN 0.308 nan 8.290 nan 0.000 0.542 350 V N 1.574 121.494 119.914 0.010 0.000 2.343 350 V HA -0.142 3.975 4.120 -0.005 0.000 0.247 350 V C 2.796 178.895 176.094 0.009 0.000 1.051 350 V CA 1.127 63.433 62.300 0.011 0.000 1.036 350 V CB -0.308 31.523 31.823 0.015 0.000 0.654 350 V HN 0.274 nan 8.190 nan 0.000 0.451 351 I N 0.750 121.325 120.570 0.009 0.000 2.179 351 I HA -0.179 3.988 4.170 -0.005 0.000 0.242 351 I C 2.648 178.768 176.117 0.006 0.000 1.088 351 I CA 2.017 63.322 61.300 0.007 0.000 1.357 351 I CB -1.640 36.364 38.000 0.006 0.000 1.051 351 I HN 0.321 nan 8.210 nan 0.000 0.409 352 A N 0.631 123.454 122.820 0.006 0.000 2.121 352 A HA 0.022 4.339 4.320 -0.005 0.000 0.218 352 A C 2.269 179.857 177.584 0.005 0.000 1.154 352 A CA 1.398 53.438 52.037 0.005 0.000 0.679 352 A CB -1.067 17.937 19.000 0.006 0.000 0.795 352 A HN 0.460 nan 8.150 nan 0.000 0.458 353 G N -0.678 108.126 108.800 0.006 0.000 2.985 353 G HA2 0.197 4.155 3.960 -0.005 0.000 0.209 353 G HA3 0.197 4.155 3.960 -0.005 0.000 0.209 353 G C 0.227 175.130 174.900 0.005 0.000 1.165 353 G CA -0.185 44.918 45.100 0.006 0.000 0.776 353 G HN 0.534 nan 8.290 nan 0.000 0.541 354 E N 0.646 120.848 120.200 0.005 0.000 2.299 354 E HA 0.345 4.692 4.350 -0.005 0.000 0.272 354 E C 0.045 176.647 176.600 0.004 0.000 1.043 354 E CA -0.088 56.314 56.400 0.004 0.000 0.895 354 E CB 1.432 31.135 29.700 0.004 0.000 1.011 354 E HN 0.155 nan 8.360 nan 0.000 0.432 355 V N 0.894 120.810 119.914 0.003 0.000 2.555 355 V HA 0.477 4.595 4.120 -0.005 0.000 0.302 355 V C 0.134 176.230 176.094 0.003 0.000 1.038 355 V CA -0.703 61.599 62.300 0.003 0.000 0.887 355 V CB 1.989 33.814 31.823 0.003 0.000 0.991 355 V HN 0.648 nan 8.190 nan 0.000 0.434 356 K N 1.010 121.412 120.400 0.003 0.000 2.501 356 K HA 0.303 4.620 4.320 -0.005 0.000 0.204 356 K C -0.622 175.979 176.600 0.003 0.000 1.067 356 K CA -0.479 55.810 56.287 0.002 0.000 1.060 356 K CB 0.553 33.055 32.500 0.002 0.000 0.873 356 K HN 0.775 nan 8.250 nan 0.000 0.540 357 D N 2.078 122.479 120.400 0.003 0.000 2.345 357 D HA 0.051 4.688 4.640 -0.005 0.000 0.247 357 D C 0.211 176.513 176.300 0.003 0.000 1.108 357 D CA -0.128 53.874 54.000 0.003 0.000 0.894 357 D CB 1.576 42.377 40.800 0.003 0.000 1.203 357 D HN -0.085 nan 8.370 nan 0.000 0.430 358 V N -0.453 119.462 119.914 0.003 0.000 2.617 358 V HA 0.671 4.788 4.120 -0.005 0.000 0.298 358 V C -0.029 176.067 176.094 0.004 0.000 1.048 358 V CA -0.711 61.591 62.300 0.003 0.000 0.964 358 V CB 1.645 33.470 31.823 0.003 0.000 1.004 358 V HN 0.223 nan 8.190 nan 0.000 0.466 359 V N 4.740 124.657 119.914 0.004 0.000 2.604 359 V HA 0.423 4.540 4.120 -0.005 0.000 0.305 359 V C 0.085 176.182 176.094 0.005 0.000 1.043 359 V CA -0.659 61.644 62.300 0.005 0.000 0.888 359 V CB 1.625 33.451 31.823 0.005 0.000 0.995 359 V HN 0.949 nan 8.190 nan 0.000 0.429 360 L N 5.514 126.740 121.223 0.006 0.000 2.439 360 L HA 0.404 4.741 4.340 -0.005 0.000 0.269 360 L C -1.004 175.871 176.870 0.007 0.000 1.179 360 L CA -0.314 54.530 54.840 0.006 0.000 0.828 360 L CB 1.171 43.233 42.059 0.007 0.000 1.106 360 L HN 0.646 nan 8.230 nan 0.000 0.467 361 L N 1.306 122.534 121.223 0.008 0.000 2.505 361 L HA 0.512 4.849 4.340 -0.005 0.000 0.266 361 L C -1.103 175.773 176.870 0.011 0.000 0.954 361 L CA -1.191 53.654 54.840 0.010 0.000 0.852 361 L CB 1.230 43.294 42.059 0.009 0.000 1.282 361 L HN 0.349 nan 8.230 nan 0.000 0.403 362 D N 3.133 123.541 120.400 0.013 0.000 2.350 362 D HA 0.534 5.171 4.640 -0.005 0.000 0.249 362 D C 0.257 176.567 176.300 0.017 0.000 1.119 362 D CA 0.262 54.271 54.000 0.015 0.000 0.886 362 D CB 2.562 43.373 40.800 0.018 0.000 1.195 362 D HN 0.681 nan 8.370 nan 0.000 0.437 363 V N -0.859 119.065 119.914 0.017 0.000 3.078 363 V HA 0.481 4.598 4.120 -0.005 0.000 0.311 363 V C 0.162 176.269 176.094 0.022 0.000 1.138 363 V CA -0.926 61.385 62.300 0.018 0.000 1.007 363 V CB 1.731 33.562 31.823 0.014 0.000 1.045 363 V HN 0.377 nan 8.190 nan 0.000 0.432 364 T N 4.501 119.069 114.554 0.025 0.000 2.817 364 T HA 0.260 4.608 4.350 -0.005 0.000 0.295 364 T C -1.301 173.415 174.700 0.027 0.000 0.958 364 T CA 0.058 62.176 62.100 0.030 0.000 1.157 364 T CB 1.176 70.064 68.868 0.034 0.000 0.898 364 T HN 0.830 nan 8.240 nan 0.000 0.536 365 P HA 0.062 nan 4.420 nan 0.000 0.221 365 P C -0.023 177.294 177.300 0.030 0.000 1.150 365 P CA 0.741 63.856 63.100 0.025 0.000 0.800 365 P CB 0.523 32.237 31.700 0.023 0.000 0.787 366 L N -1.906 119.342 121.223 0.040 0.000 2.469 366 L HA 0.287 4.624 4.340 -0.005 0.000 0.256 366 L C -0.111 176.801 176.870 0.070 0.000 1.006 366 L CA -0.945 53.926 54.840 0.052 0.000 0.832 366 L CB 2.186 44.276 42.059 0.053 0.000 1.421 366 L HN -0.393 nan 8.230 nan 0.000 0.410 367 S N 1.662 117.417 115.700 0.091 0.000 2.549 367 S HA 0.454 4.921 4.470 -0.005 0.000 0.283 367 S C -0.398 174.309 174.600 0.178 0.000 1.320 367 S CA -0.281 57.974 58.200 0.091 0.000 1.058 367 S CB 0.084 63.335 63.200 0.085 0.000 0.882 367 S HN 0.242 nan 8.310 nan 0.000 0.498 368 L N 2.680 123.955 121.223 0.088 0.000 2.317 368 L HA 0.800 5.138 4.340 -0.005 0.000 0.281 368 L C 0.789 177.632 176.870 -0.045 0.000 1.024 368 L CA -0.288 54.636 54.840 0.141 0.000 0.810 368 L CB 1.711 43.847 42.059 0.128 0.000 1.240 368 L HN 0.839 nan 8.230 nan 0.000 0.427 369 G N 2.691 111.627 108.800 0.227 0.000 2.664 369 G HA2 0.689 4.646 3.960 -0.005 0.000 0.303 369 G HA3 0.689 4.646 3.960 -0.005 0.000 0.303 369 G C -1.765 173.377 174.900 0.403 0.000 1.243 369 G CA -0.389 44.740 45.100 0.047 0.000 0.826 369 G HN 0.390 nan 8.290 nan 0.000 0.498 370 I N 0.058 120.791 120.570 0.273 0.000 2.827 370 I HA 0.320 4.488 4.170 -0.005 0.000 0.298 370 I C -0.571 175.635 176.117 0.148 0.000 1.235 370 I CA -0.622 60.787 61.300 0.182 0.000 1.021 370 I CB 2.871 40.880 38.000 0.015 0.000 1.259 370 I HN 0.668 nan 8.210 nan 0.000 0.427 371 E N 2.997 123.241 120.200 0.072 0.000 2.373 371 E HA 0.297 4.644 4.350 -0.005 0.000 0.267 371 E C -1.122 175.504 176.600 0.044 0.000 1.032 371 E CA 0.163 56.617 56.400 0.089 0.000 0.889 371 E CB 0.997 30.754 29.700 0.095 0.000 0.984 371 E HN 0.479 nan 8.360 nan 0.000 0.425 372 T N 4.185 118.786 114.554 0.078 0.000 2.907 372 T HA 0.227 4.574 4.350 -0.005 0.000 0.292 372 T C -0.307 174.434 174.700 0.069 0.000 1.043 372 T CA -0.741 61.402 62.100 0.072 0.000 1.003 372 T CB 1.029 69.972 68.868 0.125 0.000 1.084 372 T HN 0.734 nan 8.240 nan 0.000 0.483 373 M N 2.324 121.961 119.600 0.062 0.000 2.243 373 M HA 0.129 4.606 4.480 -0.005 0.000 0.446 373 M C 1.008 177.336 176.300 0.047 0.000 1.421 373 M CA 2.240 57.569 55.300 0.049 0.000 0.772 373 M CB -0.659 31.969 32.600 0.048 0.000 2.004 373 M HN 1.045 nan 8.290 nan 0.000 0.525 374 G N 2.648 111.472 108.800 0.040 0.000 2.131 374 G HA2 -0.068 3.889 3.960 -0.005 0.000 0.223 374 G HA3 -0.068 3.889 3.960 -0.005 0.000 0.223 374 G C 0.880 175.806 174.900 0.043 0.000 0.990 374 G CA 0.382 45.504 45.100 0.037 0.000 0.671 374 G HN 2.230 nan 8.290 nan 0.000 0.521 375 G N -2.060 106.770 108.800 0.051 0.000 2.155 375 G HA2 0.077 4.035 3.960 -0.005 0.000 0.257 375 G HA3 0.077 4.035 3.960 -0.005 0.000 0.257 375 G C 1.146 176.089 174.900 0.072 0.000 0.983 375 G CA 1.463 46.597 45.100 0.057 0.000 0.676 375 G HN 2.362 nan 8.290 nan 0.000 0.528 376 V N -0.891 119.073 119.914 0.083 0.000 2.607 376 V HA 0.796 4.913 4.120 -0.005 0.000 0.289 376 V C 0.350 176.550 176.094 0.177 0.000 1.053 376 V CA -1.354 61.011 62.300 0.109 0.000 0.996 376 V CB 1.403 33.274 31.823 0.079 0.000 0.995 376 V HN 0.765 nan 8.190 nan 0.000 0.476 377 F N 4.748 124.697 119.950 -0.002 0.000 2.404 377 F HA 0.629 5.152 4.527 -0.005 0.000 0.358 377 F C 0.362 176.164 175.800 0.005 0.000 1.120 377 F CA -0.377 57.614 58.000 -0.014 0.000 1.144 377 F CB 0.680 39.664 39.000 -0.026 0.000 1.133 377 F HN 0.673 nan 8.300 nan 0.000 0.495 378 T N 7.217 121.673 114.554 -0.165 0.000 2.770 378 T HA 0.312 4.659 4.350 -0.005 0.000 0.297 378 T C -0.347 174.057 174.700 -0.492 0.000 0.997 378 T CA -0.742 61.214 62.100 -0.239 0.000 0.949 378 T CB 0.431 69.345 68.868 0.075 0.000 0.941 378 T HN 0.450 nan 8.240 nan 0.000 0.457 379 K N 3.049 123.074 120.400 -0.626 0.000 2.218 379 K HA 0.410 4.727 4.320 -0.005 0.000 0.276 379 K C 0.181 176.583 176.600 -0.331 0.000 1.022 379 K CA -0.588 55.349 56.287 -0.584 0.000 0.946 379 K CB 1.208 33.400 32.500 -0.513 0.000 1.000 379 K HN 0.289 nan 8.250 nan 0.000 0.468 380 L N 1.645 122.637 121.223 -0.384 0.000 2.547 380 L HA 0.230 4.567 4.340 -0.005 0.000 0.218 380 L C 0.122 176.830 176.870 -0.270 0.000 1.048 380 L CA 0.460 55.102 54.840 -0.331 0.000 0.859 380 L CB 0.584 42.331 42.059 -0.518 0.000 1.128 380 L HN 0.597 nan 8.230 nan 0.000 0.483 381 I N 0.539 120.934 120.570 -0.292 0.000 2.466 381 I HA 0.228 4.396 4.170 -0.005 0.000 0.279 381 I C -0.044 176.012 176.117 -0.101 0.000 1.033 381 I CA -0.545 60.664 61.300 -0.152 0.000 1.123 381 I CB 1.331 39.272 38.000 -0.100 0.000 1.237 381 I HN 0.054 nan 8.210 nan 0.000 0.460 382 E N 4.644 124.797 120.200 -0.079 0.000 2.438 382 E HA 0.026 4.374 4.350 -0.005 0.000 0.261 382 E C 0.416 177.006 176.600 -0.017 0.000 1.103 382 E CA 0.054 56.423 56.400 -0.051 0.000 0.959 382 E CB 0.713 30.385 29.700 -0.046 0.000 0.958 382 E HN 0.380 nan 8.360 nan 0.000 0.447 383 R N 2.196 122.695 120.500 -0.003 0.000 2.590 383 R HA -0.013 4.324 4.340 -0.005 0.000 0.274 383 R C -0.401 175.903 176.300 0.007 0.000 1.061 383 R CA 0.943 57.050 56.100 0.012 0.000 1.081 383 R CB -0.096 30.216 30.300 0.020 0.000 0.984 383 R HN 0.824 nan 8.270 nan 0.000 0.448 384 N N 0.936 119.643 118.700 0.012 0.000 2.815 384 N HA -0.164 4.573 4.740 -0.005 0.000 0.248 384 N C -1.381 174.133 175.510 0.007 0.000 1.110 384 N CA 0.814 53.870 53.050 0.009 0.000 0.699 384 N CB -0.622 37.869 38.487 0.007 0.000 1.040 384 N HN 0.571 nan 8.380 nan 0.000 0.555 385 T N 0.503 115.063 114.554 0.009 0.000 2.837 385 T HA 0.278 4.625 4.350 -0.005 0.000 0.285 385 T C 0.535 175.245 174.700 0.015 0.000 0.984 385 T CA -0.166 61.939 62.100 0.008 0.000 1.049 385 T CB 1.289 70.160 68.868 0.005 0.000 0.947 385 T HN -0.033 nan 8.240 nan 0.000 0.472 386 T N 4.375 118.937 114.554 0.014 0.000 2.851 386 T HA 0.388 4.735 4.350 -0.005 0.000 0.298 386 T C 0.641 175.356 174.700 0.024 0.000 0.977 386 T CA -0.364 61.746 62.100 0.017 0.000 1.126 386 T CB -0.262 68.615 68.868 0.014 0.000 0.916 386 T HN 0.511 nan 8.240 nan 0.000 0.529 387 I N 1.575 122.162 120.570 0.028 0.000 2.577 387 I HA 0.653 4.820 4.170 -0.005 0.000 0.305 387 I C -2.617 173.519 176.117 0.031 0.000 0.986 387 I CA -3.082 58.239 61.300 0.035 0.000 1.189 387 I CB 0.729 38.754 38.000 0.040 0.000 1.355 387 I HN 0.313 nan 8.210 nan 0.000 0.476 388 P HA 0.262 nan 4.420 nan 0.000 0.272 388 P C -0.578 176.749 177.300 0.045 0.000 1.223 388 P CA -0.116 63.011 63.100 0.045 0.000 0.784 388 P CB 0.840 32.565 31.700 0.042 0.000 0.923 389 T N -0.123 114.467 114.554 0.059 0.000 2.853 389 T HA 0.590 4.937 4.350 -0.005 0.000 0.311 389 T C -1.727 173.021 174.700 0.080 0.000 1.307 389 T CA -0.514 61.620 62.100 0.057 0.000 1.019 389 T CB 0.800 69.698 68.868 0.049 0.000 1.264 389 T HN 0.286 nan 8.240 nan 0.000 0.497 390 S N 2.099 117.843 115.700 0.074 0.000 2.668 390 S HA 0.698 5.165 4.470 -0.005 0.000 0.277 390 S C -1.689 172.961 174.600 0.084 0.000 1.170 390 S CA -0.710 57.548 58.200 0.096 0.000 0.994 390 S CB 1.203 64.450 63.200 0.078 0.000 1.051 390 S HN 0.812 nan 8.310 nan 0.000 0.484 391 K N 2.249 122.718 120.400 0.113 0.000 2.371 391 K HA 0.787 5.104 4.320 -0.005 0.000 0.251 391 K C -1.400 175.276 176.600 0.127 0.000 0.934 391 K CA -0.310 56.023 56.287 0.078 0.000 0.798 391 K CB 2.040 34.549 32.500 0.016 0.000 1.204 391 K HN 0.471 nan 8.250 nan 0.000 0.427 392 S N 2.465 118.220 115.700 0.091 0.000 2.538 392 S HA 0.509 4.976 4.470 -0.005 0.000 0.288 392 S C -1.566 173.075 174.600 0.068 0.000 1.108 392 S CA -0.664 57.607 58.200 0.119 0.000 0.971 392 S CB 1.658 64.914 63.200 0.095 0.000 1.041 392 S HN 0.575 nan 8.310 nan 0.000 0.483 393 Q N 1.471 121.335 119.800 0.107 0.000 2.389 393 Q HA 0.663 5.001 4.340 -0.005 0.000 0.277 393 Q C -1.755 174.215 176.000 -0.050 0.000 1.082 393 Q CA -0.601 55.168 55.803 -0.055 0.000 0.810 393 Q CB 1.740 30.393 28.738 -0.141 0.000 1.374 393 Q HN 0.480 nan 8.270 nan 0.000 0.422 394 V N 4.509 124.300 119.914 -0.205 0.000 2.427 394 V HA 0.565 4.682 4.120 -0.005 0.000 0.286 394 V C -0.735 175.191 176.094 -0.279 0.000 1.034 394 V CA -0.256 61.989 62.300 -0.091 0.000 0.893 394 V CB 0.561 32.352 31.823 -0.053 0.000 0.982 394 V HN 0.659 nan 8.190 nan 0.000 0.452 395 F N 1.986 121.952 119.950 0.026 0.000 2.575 395 F HA 0.743 5.265 4.527 -0.009 0.000 0.330 395 F C 0.549 176.358 175.800 0.015 0.000 1.056 395 F CA -0.446 57.565 58.000 0.019 0.000 0.964 395 F CB 2.300 41.315 39.000 0.025 0.000 1.258 395 F HN 0.443 nan 8.300 nan 0.000 0.484 396 T N -0.917 113.762 114.554 0.209 0.000 2.831 396 T HA 0.387 4.734 4.350 -0.005 0.000 0.287 396 T C -0.674 174.085 174.700 0.099 0.000 1.070 396 T CA -0.370 61.800 62.100 0.116 0.000 1.010 396 T CB 1.620 70.527 68.868 0.064 0.000 1.264 396 T HN 0.567 nan 8.240 nan 0.000 0.532 397 T N 1.083 115.674 114.554 0.061 0.000 2.913 397 T HA 0.532 4.879 4.350 -0.005 0.000 0.297 397 T C 1.084 175.806 174.700 0.038 0.000 1.029 397 T CA 0.205 62.331 62.100 0.042 0.000 1.104 397 T CB 0.800 69.685 68.868 0.029 0.000 0.964 397 T HN 0.657 nan 8.240 nan 0.000 0.532 398 A N 2.706 125.544 122.820 0.030 0.000 2.044 398 A HA 0.650 4.967 4.320 -0.005 0.000 0.213 398 A C 1.001 178.597 177.584 0.019 0.000 1.169 398 A CA 0.573 52.627 52.037 0.027 0.000 0.724 398 A CB 0.059 19.075 19.000 0.026 0.000 0.840 398 A HN 0.897 nan 8.150 nan 0.000 0.463 399 A N 0.080 122.909 122.820 0.015 0.000 2.454 399 A HA 0.567 4.884 4.320 -0.005 0.000 0.302 399 A C -1.549 176.041 177.584 0.011 0.000 1.079 399 A CA -0.742 51.302 52.037 0.011 0.000 0.731 399 A CB 0.531 19.536 19.000 0.008 0.000 1.299 399 A HN 0.244 nan 8.150 nan 0.000 0.413 400 D N 2.293 122.698 120.400 0.010 0.000 2.472 400 D HA 0.259 4.896 4.640 -0.005 0.000 0.248 400 D C 0.359 176.664 176.300 0.007 0.000 1.174 400 D CA 0.825 54.830 54.000 0.009 0.000 0.883 400 D CB 0.112 40.916 40.800 0.007 0.000 1.149 400 D HN 0.519 nan 8.370 nan 0.000 0.488 401 N N 0.799 119.504 118.700 0.008 0.000 3.002 401 N HA -0.185 4.553 4.740 -0.005 0.000 0.229 401 N C -0.698 174.815 175.510 0.006 0.000 0.927 401 N CA 0.309 53.363 53.050 0.007 0.000 0.980 401 N CB -0.653 37.837 38.487 0.006 0.000 1.077 401 N HN 0.614 nan 8.380 nan 0.000 0.572 402 Q N 0.114 119.918 119.800 0.007 0.000 2.333 402 Q HA 0.031 4.368 4.340 -0.005 0.000 0.299 402 Q C 1.244 177.247 176.000 0.006 0.000 1.067 402 Q CA 1.153 56.959 55.803 0.005 0.000 0.943 402 Q CB 0.767 29.508 28.738 0.005 0.000 1.233 402 Q HN 0.194 nan 8.270 nan 0.000 0.401 403 T N 0.274 114.830 114.554 0.003 0.000 2.978 403 T HA 0.056 4.403 4.350 -0.005 0.000 0.248 403 T C 0.128 174.829 174.700 0.001 0.000 1.018 403 T CA 0.579 62.681 62.100 0.003 0.000 1.026 403 T CB 0.601 69.471 68.868 0.002 0.000 1.032 403 T HN 0.556 nan 8.240 nan 0.000 0.485 404 T N 1.231 115.782 114.554 -0.006 0.000 2.916 404 T HA 0.644 4.991 4.350 -0.005 0.000 0.305 404 T C -1.819 172.863 174.700 -0.030 0.000 1.119 404 T CA -0.450 61.640 62.100 -0.017 0.000 1.008 404 T CB 1.561 70.418 68.868 -0.019 0.000 1.129 404 T HN 0.231 nan 8.240 nan 0.000 0.480 405 V N 1.205 121.087 119.914 -0.053 0.000 2.709 405 V HA 0.692 4.809 4.120 -0.005 0.000 0.308 405 V C -0.977 175.029 176.094 -0.146 0.000 1.062 405 V CA -0.901 61.349 62.300 -0.082 0.000 0.901 405 V CB 2.120 33.897 31.823 -0.077 0.000 1.003 405 V HN 0.835 nan 8.190 nan 0.000 0.425 406 D N 4.173 124.482 120.400 -0.150 0.000 2.329 406 D HA 0.399 5.036 4.640 -0.005 0.000 0.232 406 D C -0.583 175.563 176.300 -0.257 0.000 1.088 406 D CA -0.324 53.558 54.000 -0.196 0.000 0.835 406 D CB 1.512 42.236 40.800 -0.127 0.000 1.078 406 D HN 0.504 nan 8.370 nan 0.000 0.495 407 I N 4.145 124.432 120.570 -0.471 0.000 2.291 407 I HA 0.095 4.262 4.170 -0.005 0.000 0.292 407 I C 0.425 176.419 176.117 -0.203 0.000 1.064 407 I CA -0.307 60.703 61.300 -0.484 0.000 1.269 407 I CB 0.245 37.630 38.000 -1.025 0.000 1.418 407 I HN 0.340 nan 8.210 nan 0.000 0.485 408 H N 6.080 125.061 119.070 -0.149 0.000 2.661 408 H HA 0.398 4.951 4.556 -0.005 0.000 0.290 408 H C -0.760 174.595 175.328 0.045 0.000 1.082 408 H CA -0.553 55.470 56.048 -0.042 0.000 1.234 408 H CB 1.750 31.490 29.762 -0.038 0.000 1.387 408 H HN 0.445 nan 8.280 nan 0.000 0.476 409 V N 7.712 127.731 119.914 0.176 0.000 2.461 409 V HA 0.337 4.454 4.120 -0.005 0.000 0.275 409 V C -0.862 175.241 176.094 0.015 0.000 1.047 409 V CA -0.112 62.282 62.300 0.157 0.000 0.955 409 V CB 0.357 32.279 31.823 0.165 0.000 0.988 409 V HN 0.633 nan 8.190 nan 0.000 0.471 410 L N 5.604 126.843 121.223 0.027 0.000 2.323 410 L HA 0.673 5.010 4.340 -0.005 0.000 0.265 410 L C -0.413 176.438 176.870 -0.032 0.000 1.012 410 L CA -0.593 54.133 54.840 -0.189 0.000 0.820 410 L CB 1.894 43.582 42.059 -0.619 0.000 1.334 410 L HN 0.699 nan 8.230 nan 0.000 0.427 411 Q N 0.738 120.444 119.800 -0.155 0.000 2.290 411 Q HA 0.691 5.028 4.340 -0.005 0.000 0.269 411 Q C -0.921 175.015 176.000 -0.107 0.000 1.016 411 Q CA -0.300 55.497 55.803 -0.010 0.000 0.754 411 Q CB 2.215 30.969 28.738 0.026 0.000 1.247 411 Q HN 0.862 nan 8.270 nan 0.000 0.451 412 G N 2.080 110.891 108.800 0.018 0.000 2.335 412 G HA2 0.141 4.098 3.960 -0.005 0.000 0.291 412 G HA3 0.141 4.098 3.960 -0.005 0.000 0.291 412 G C -0.777 174.238 174.900 0.191 0.000 1.261 412 G CA -0.377 44.730 45.100 0.011 0.000 0.871 412 G HN 0.450 nan 8.290 nan 0.000 0.491 413 E N -0.511 119.772 120.200 0.139 0.000 2.603 413 E HA 0.156 4.503 4.350 -0.005 0.000 0.224 413 E C 0.876 177.569 176.600 0.155 0.000 0.896 413 E CA 0.014 56.508 56.400 0.157 0.000 1.224 413 E CB 0.968 30.716 29.700 0.079 0.000 1.206 413 E HN 0.455 nan 8.360 nan 0.000 0.576 414 R N 1.742 122.321 120.500 0.131 0.000 2.560 414 R HA 0.201 4.539 4.340 -0.005 0.000 0.270 414 R C -1.580 174.831 176.300 0.186 0.000 1.074 414 R CA -1.463 54.702 56.100 0.108 0.000 1.140 414 R CB 0.245 30.573 30.300 0.046 0.000 1.073 414 R HN -0.174 nan 8.270 nan 0.000 0.527 415 P HA -0.087 nan 4.420 nan 0.000 0.217 415 P C -0.088 177.304 177.300 0.154 0.000 1.151 415 P CA 1.408 64.590 63.100 0.136 0.000 0.828 415 P CB 0.314 32.057 31.700 0.072 0.000 0.788 416 M N -0.601 119.058 119.600 0.098 0.000 2.144 416 M HA 0.370 4.848 4.480 -0.005 0.000 0.356 416 M C 1.414 177.734 176.300 0.033 0.000 1.217 416 M CA -1.518 53.825 55.300 0.072 0.000 1.087 416 M CB 0.321 32.945 32.600 0.039 0.000 1.609 416 M HN -0.131 nan 8.290 nan 0.000 0.467 417 A N 3.445 126.287 122.820 0.035 0.000 1.958 417 A HA -0.148 4.169 4.320 -0.005 0.000 0.221 417 A C 2.075 179.594 177.584 -0.109 0.000 1.178 417 A CA 2.397 54.383 52.037 -0.086 0.000 0.642 417 A CB -0.711 18.274 19.000 -0.026 0.000 0.816 417 A HN 0.930 nan 8.150 nan 0.000 0.453 418 A N -0.309 122.491 122.820 -0.034 0.000 2.076 418 A HA -0.153 4.164 4.320 -0.005 0.000 0.220 418 A C 1.415 178.972 177.584 -0.046 0.000 1.160 418 A CA 1.689 53.711 52.037 -0.024 0.000 0.653 418 A CB -0.388 18.611 19.000 -0.001 0.000 0.801 418 A HN 0.539 nan 8.150 nan 0.000 0.455 419 D N -0.104 120.259 120.400 -0.061 0.000 2.339 419 D HA 0.045 4.682 4.640 -0.005 0.000 0.217 419 D C 0.026 176.264 176.300 -0.103 0.000 1.050 419 D CA 0.094 54.058 54.000 -0.059 0.000 0.856 419 D CB -0.004 40.777 40.800 -0.031 0.000 0.922 419 D HN 0.430 nan 8.370 nan 0.000 0.518 420 N N 0.964 119.553 118.700 -0.185 0.000 2.518 420 N HA 0.187 4.924 4.740 -0.005 0.000 0.284 420 N C -0.001 175.388 175.510 -0.203 0.000 1.230 420 N CA -0.568 52.325 53.050 -0.260 0.000 0.941 420 N CB 1.458 39.600 38.487 -0.574 0.000 1.219 420 N HN -0.171 nan 8.380 nan 0.000 0.560 421 K N 0.192 120.481 120.400 -0.184 0.000 2.276 421 K HA 0.185 4.502 4.320 -0.005 0.000 0.283 421 K C -0.427 176.101 176.600 -0.120 0.000 1.044 421 K CA -0.083 56.138 56.287 -0.110 0.000 0.944 421 K CB 0.548 33.007 32.500 -0.068 0.000 1.012 421 K HN 0.345 nan 8.250 nan 0.000 0.472 422 S N 4.610 120.284 115.700 -0.043 0.000 2.465 422 S HA 0.285 4.752 4.470 -0.005 0.000 0.279 422 S C 0.714 175.340 174.600 0.043 0.000 1.201 422 S CA -0.635 57.585 58.200 0.034 0.000 1.053 422 S CB 0.052 63.360 63.200 0.181 0.000 0.953 422 S HN 0.676 nan 8.310 nan 0.000 0.488 423 L N 4.311 125.563 121.223 0.047 0.000 2.515 423 L HA 0.431 4.768 4.340 -0.005 0.000 0.223 423 L C 1.180 178.091 176.870 0.068 0.000 1.079 423 L CA 0.116 54.986 54.840 0.049 0.000 0.857 423 L CB 0.004 42.092 42.059 0.047 0.000 1.050 423 L HN 0.791 nan 8.230 nan 0.000 0.476 424 G N -0.172 108.704 108.800 0.127 0.000 2.321 424 G HA2 0.345 4.302 3.960 -0.005 0.000 0.298 424 G HA3 0.345 4.302 3.960 -0.005 0.000 0.298 424 G C -1.867 173.151 174.900 0.196 0.000 1.385 424 G CA -0.725 44.449 45.100 0.124 0.000 0.856 424 G HN -0.085 nan 8.290 nan 0.000 0.584 425 R N -0.751 119.849 120.500 0.166 0.000 2.629 425 R HA 0.701 5.038 4.340 -0.005 0.000 0.266 425 R C -1.622 174.822 176.300 0.239 0.000 1.051 425 R CA -0.813 55.378 56.100 0.151 0.000 0.895 425 R CB 1.816 32.109 30.300 -0.013 0.000 1.246 425 R HN 1.225 nan 8.270 nan 0.000 0.459 426 F N 0.031 119.969 119.950 -0.019 0.000 2.741 426 F HA 0.463 4.989 4.527 -0.003 0.000 0.313 426 F C -1.937 173.851 175.800 -0.021 0.000 1.153 426 F CA -0.948 57.038 58.000 -0.023 0.000 0.931 426 F CB 1.227 40.212 39.000 -0.025 0.000 1.335 426 F HN 0.494 nan 8.300 nan 0.000 0.460 427 Q N 1.757 121.528 119.800 -0.048 0.000 2.389 427 Q HA 0.718 5.055 4.340 -0.005 0.000 0.277 427 Q C -2.245 173.743 176.000 -0.020 0.000 1.082 427 Q CA -1.221 54.480 55.803 -0.169 0.000 0.810 427 Q CB 3.000 31.688 28.738 -0.084 0.000 1.374 427 Q HN 0.898 nan 8.270 nan 0.000 0.422 428 L N 1.282 122.465 121.223 -0.065 0.000 2.296 428 L HA 0.613 4.951 4.340 -0.005 0.000 0.286 428 L C -0.891 175.985 176.870 0.009 0.000 1.023 428 L CA 0.336 55.191 54.840 0.026 0.000 0.812 428 L CB 1.921 43.998 42.059 0.031 0.000 1.223 428 L HN 0.876 nan 8.230 nan 0.000 0.421 429 T N 2.816 117.386 114.554 0.026 0.000 2.942 429 T HA 0.644 4.991 4.350 -0.005 0.000 0.289 429 T C 0.326 175.038 174.700 0.019 0.000 1.044 429 T CA 0.155 62.264 62.100 0.016 0.000 1.023 429 T CB 1.388 70.265 68.868 0.015 0.000 1.123 429 T HN 1.068 nan 8.240 nan 0.000 0.512 430 G N 2.029 110.837 108.800 0.014 0.000 2.142 430 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.225 430 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.225 430 G C 0.060 174.970 174.900 0.016 0.000 1.015 430 G CA -0.169 44.940 45.100 0.015 0.000 0.716 430 G HN 0.747 nan 8.290 nan 0.000 0.508 431 I N 1.554 122.133 120.570 0.015 0.000 2.436 431 I HA 0.203 4.370 4.170 -0.005 0.000 0.289 431 I C -1.551 174.575 176.117 0.014 0.000 1.083 431 I CA -1.930 59.381 61.300 0.017 0.000 1.372 431 I CB 0.758 38.768 38.000 0.017 0.000 1.408 431 I HN -0.099 nan 8.210 nan 0.000 0.516 432 P HA 0.003 nan 4.420 nan 0.000 0.263 432 P C -2.375 174.932 177.300 0.012 0.000 1.175 432 P CA -0.519 62.589 63.100 0.013 0.000 0.761 432 P CB -0.206 31.502 31.700 0.013 0.000 0.794 433 P HA 0.250 nan 4.420 nan 0.000 0.264 433 P C -0.751 176.555 177.300 0.010 0.000 1.193 433 P CA 0.786 63.892 63.100 0.009 0.000 0.763 433 P CB 0.452 32.157 31.700 0.007 0.000 0.810 434 A N 4.364 127.190 122.820 0.010 0.000 2.599 434 A HA 0.707 5.025 4.320 -0.005 0.000 0.290 434 A C -2.968 174.622 177.584 0.010 0.000 1.101 434 A CA -1.547 50.496 52.037 0.011 0.000 0.674 434 A CB 0.410 19.417 19.000 0.012 0.000 1.277 434 A HN 0.232 nan 8.150 nan 0.000 0.419 435 P HA 0.456 nan 4.420 nan 0.000 0.271 435 P C 0.523 177.830 177.300 0.012 0.000 1.233 435 P CA 0.201 63.307 63.100 0.010 0.000 0.789 435 P CB 0.261 31.966 31.700 0.008 0.000 0.951 436 R N 0.979 121.486 120.500 0.012 0.000 2.811 436 R HA 0.363 4.701 4.340 -0.005 0.000 0.265 436 R C 1.564 177.874 176.300 0.017 0.000 1.026 436 R CA 0.362 56.471 56.100 0.015 0.000 1.142 436 R CB -1.874 28.434 30.300 0.014 0.000 1.027 436 R HN 0.950 nan 8.270 nan 0.000 0.465 437 G N -0.421 108.392 108.800 0.022 0.000 2.244 437 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.274 437 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.274 437 G C 0.964 175.875 174.900 0.019 0.000 1.002 437 G CA 0.997 46.111 45.100 0.023 0.000 0.740 437 G HN 1.121 nan 8.290 nan 0.000 0.516 438 V N 0.137 120.062 119.914 0.019 0.000 2.672 438 V HA 0.118 4.235 4.120 -0.005 0.000 0.242 438 V C -0.661 175.445 176.094 0.021 0.000 1.059 438 V CA 1.308 63.618 62.300 0.016 0.000 1.081 438 V CB -0.376 31.455 31.823 0.013 0.000 0.752 438 V HN 0.300 nan 8.190 nan 0.000 0.472 439 P HA 0.241 nan 4.420 nan 0.000 0.271 439 P C -0.731 176.594 177.300 0.042 0.000 1.218 439 P CA 0.217 63.336 63.100 0.031 0.000 0.780 439 P CB 0.295 32.014 31.700 0.032 0.000 0.901 440 Q N 1.904 121.730 119.800 0.044 0.000 2.394 440 Q HA 0.418 4.755 4.340 -0.005 0.000 0.259 440 Q C -0.927 175.117 176.000 0.074 0.000 1.021 440 Q CA -0.551 55.285 55.803 0.053 0.000 0.805 440 Q CB 0.841 29.601 28.738 0.036 0.000 1.226 440 Q HN 0.339 nan 8.270 nan 0.000 0.476 441 I N 2.122 122.757 120.570 0.109 0.000 2.330 441 I HA 0.106 4.273 4.170 -0.005 0.000 0.289 441 I C 0.177 176.406 176.117 0.187 0.000 1.001 441 I CA -0.267 61.111 61.300 0.131 0.000 1.193 441 I CB 1.390 39.463 38.000 0.122 0.000 1.345 441 I HN 0.463 nan 8.210 nan 0.000 0.461 442 E N 6.892 127.186 120.200 0.157 0.000 2.130 442 E HA 0.437 4.784 4.350 -0.005 0.000 0.284 442 E C -1.040 175.693 176.600 0.222 0.000 1.018 442 E CA -0.624 55.882 56.400 0.177 0.000 0.817 442 E CB 1.335 31.104 29.700 0.115 0.000 1.078 442 E HN 0.492 nan 8.360 nan 0.000 0.396 443 V N 2.989 123.096 119.914 0.322 0.000 2.398 443 V HA 0.590 4.707 4.120 -0.005 0.000 0.286 443 V C -0.489 175.814 176.094 0.348 0.000 1.026 443 V CA -0.114 62.378 62.300 0.320 0.000 0.868 443 V CB 1.435 33.448 31.823 0.317 0.000 0.982 443 V HN 0.703 nan 8.190 nan 0.000 0.443 444 T N 5.257 119.981 114.554 0.283 0.000 2.807 444 T HA 0.646 4.993 4.350 -0.005 0.000 0.279 444 T C -0.910 173.981 174.700 0.318 0.000 0.993 444 T CA -0.411 61.861 62.100 0.288 0.000 0.970 444 T CB 0.857 69.827 68.868 0.171 0.000 0.950 444 T HN 0.577 nan 8.240 nan 0.000 0.441 445 F N 3.020 123.032 119.950 0.104 0.000 2.410 445 F HA 0.457 4.979 4.527 -0.008 0.000 0.349 445 F C 0.480 176.335 175.800 0.092 0.000 1.117 445 F CA -0.753 57.305 58.000 0.097 0.000 1.104 445 F CB 1.509 40.561 39.000 0.087 0.000 1.122 445 F HN 0.613 nan 8.300 nan 0.000 0.483 446 D N 4.238 124.774 120.400 0.227 0.000 2.492 446 D HA 0.500 5.137 4.640 -0.005 0.000 0.248 446 D C -1.222 175.228 176.300 0.251 0.000 1.101 446 D CA -0.318 53.804 54.000 0.204 0.000 0.840 446 D CB 1.163 42.049 40.800 0.143 0.000 1.209 446 D HN 0.152 nan 8.370 nan 0.000 0.524 447 I N 3.410 124.093 120.570 0.188 0.000 2.378 447 I HA 0.290 4.458 4.170 -0.005 0.000 0.291 447 I C 0.005 176.205 176.117 0.137 0.000 0.992 447 I CA -0.908 60.484 61.300 0.153 0.000 1.154 447 I CB 1.510 39.577 38.000 0.112 0.000 1.315 447 I HN 0.282 nan 8.210 nan 0.000 0.448 448 D N 4.662 125.155 120.400 0.156 0.000 2.423 448 D HA 0.411 5.048 4.640 -0.005 0.000 0.255 448 D C 1.116 177.460 176.300 0.074 0.000 1.174 448 D CA -0.667 53.401 54.000 0.112 0.000 1.008 448 D CB 0.695 41.577 40.800 0.135 0.000 1.101 448 D HN 0.508 nan 8.370 nan 0.000 0.516 449 A N 0.030 122.882 122.820 0.053 0.000 2.186 449 A HA -0.205 4.112 4.320 -0.005 0.000 0.219 449 A C 1.172 178.777 177.584 0.035 0.000 1.159 449 A CA 1.207 53.267 52.037 0.039 0.000 0.680 449 A CB -1.101 17.916 19.000 0.029 0.000 0.787 449 A HN 0.649 nan 8.150 nan 0.000 0.467 450 N N -1.529 117.195 118.700 0.040 0.000 2.236 450 N HA 0.350 5.087 4.740 -0.005 0.000 0.196 450 N C 0.969 176.494 175.510 0.025 0.000 1.114 450 N CA 0.587 53.655 53.050 0.030 0.000 0.859 450 N CB 0.542 39.048 38.487 0.031 0.000 0.982 450 N HN 0.497 nan 8.380 nan 0.000 0.493 451 G N 0.430 109.248 108.800 0.030 0.000 2.176 451 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.253 451 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.253 451 G C -0.071 174.829 174.900 -0.000 0.000 0.979 451 G CA -0.373 44.740 45.100 0.022 0.000 0.641 451 G HN 0.174 nan 8.290 nan 0.000 0.530 452 I N 1.570 122.131 120.570 -0.016 0.000 2.416 452 I HA 0.450 4.617 4.170 -0.005 0.000 0.288 452 I C 0.924 176.901 176.117 -0.232 0.000 1.051 452 I CA -0.728 60.500 61.300 -0.120 0.000 1.375 452 I CB 1.133 39.057 38.000 -0.126 0.000 1.407 452 I HN 0.186 nan 8.210 nan 0.000 0.516 453 V N 7.591 127.339 119.914 -0.278 0.000 2.472 453 V HA 0.500 4.617 4.120 -0.005 0.000 0.290 453 V C -0.911 174.885 176.094 -0.496 0.000 1.037 453 V CA -0.354 61.803 62.300 -0.238 0.000 0.908 453 V CB 1.396 33.209 31.823 -0.016 0.000 0.985 453 V HN 0.774 nan 8.190 nan 0.000 0.454 454 H N 3.769 122.790 119.070 -0.081 0.000 2.589 454 H HA 0.704 5.264 4.556 0.007 0.000 0.335 454 H C -0.566 174.627 175.328 -0.226 0.000 1.019 454 H CA -0.621 55.342 56.048 -0.142 0.000 1.213 454 H CB 1.868 31.573 29.762 -0.094 0.000 1.472 454 H HN 0.644 nan 8.280 nan 0.000 0.508 455 V N 3.687 123.451 119.914 -0.250 0.000 2.435 455 V HA 0.468 4.586 4.120 -0.005 0.000 0.290 455 V C 0.080 176.042 176.094 -0.220 0.000 1.030 455 V CA -0.765 61.327 62.300 -0.347 0.000 0.881 455 V CB 1.522 33.055 31.823 -0.484 0.000 0.983 455 V HN 0.720 nan 8.190 nan 0.000 0.445 456 R N 3.092 123.567 120.500 -0.043 0.000 2.686 456 R HA 0.822 5.159 4.340 -0.005 0.000 0.286 456 R C -1.027 175.397 176.300 0.206 0.000 0.969 456 R CA -0.498 55.619 56.100 0.027 0.000 0.898 456 R CB 2.002 32.313 30.300 0.019 0.000 1.183 456 R HN 0.810 nan 8.270 nan 0.000 0.456 457 A N 4.124 127.121 122.820 0.294 0.000 2.330 457 A HA 0.467 4.784 4.320 -0.005 0.000 0.313 457 A C -1.222 176.468 177.584 0.177 0.000 1.124 457 A CA -0.699 51.497 52.037 0.265 0.000 0.774 457 A CB 1.184 20.354 19.000 0.284 0.000 1.198 457 A HN 0.688 nan 8.150 nan 0.000 0.465 458 K N 2.501 122.983 120.400 0.136 0.000 2.471 458 K HA 0.248 4.566 4.320 -0.005 0.000 0.252 458 K C -1.592 175.060 176.600 0.086 0.000 0.938 458 K CA -0.579 55.767 56.287 0.099 0.000 0.796 458 K CB 1.471 34.021 32.500 0.083 0.000 1.161 458 K HN 0.723 nan 8.250 nan 0.000 0.425 459 D N 5.353 125.795 120.400 0.069 0.000 2.338 459 D HA 0.049 4.687 4.640 -0.005 0.000 0.255 459 D C 1.181 177.510 176.300 0.049 0.000 1.237 459 D CA -0.004 54.030 54.000 0.057 0.000 0.883 459 D CB 0.813 41.641 40.800 0.046 0.000 1.087 459 D HN 0.595 nan 8.370 nan 0.000 0.485 460 L N 3.118 124.370 121.223 0.049 0.000 2.191 460 L HA -0.047 4.290 4.340 -0.005 0.000 0.212 460 L C 2.234 179.122 176.870 0.030 0.000 1.103 460 L CA 1.152 56.015 54.840 0.039 0.000 0.769 460 L CB -0.099 41.983 42.059 0.038 0.000 0.908 460 L HN 0.484 nan 8.230 nan 0.000 0.438 461 G N -1.754 107.063 108.800 0.029 0.000 2.539 461 G HA2 -0.108 3.849 3.960 -0.005 0.000 0.215 461 G HA3 -0.108 3.849 3.960 -0.005 0.000 0.215 461 G C 1.576 176.488 174.900 0.022 0.000 1.141 461 G CA 0.703 45.817 45.100 0.023 0.000 0.806 461 G HN 0.185 nan 8.290 nan 0.000 0.533 462 T N -0.242 114.327 114.554 0.025 0.000 3.042 462 T HA 0.110 4.457 4.350 -0.005 0.000 0.245 462 T C 1.123 175.838 174.700 0.024 0.000 1.029 462 T CA 0.460 62.574 62.100 0.023 0.000 1.120 462 T CB -0.051 68.832 68.868 0.025 0.000 0.917 462 T HN 0.486 nan 8.240 nan 0.000 0.467 463 N N -0.286 118.431 118.700 0.029 0.000 2.901 463 N HA -0.135 4.603 4.740 -0.005 0.000 0.248 463 N C -0.151 175.377 175.510 0.030 0.000 1.044 463 N CA 0.537 53.604 53.050 0.029 0.000 0.847 463 N CB -1.038 37.462 38.487 0.022 0.000 1.127 463 N HN 0.468 nan 8.380 nan 0.000 0.562 464 K N 1.704 122.125 120.400 0.034 0.000 2.172 464 K HA 0.530 4.847 4.320 -0.005 0.000 0.276 464 K C 0.176 176.806 176.600 0.050 0.000 1.013 464 K CA 0.085 56.394 56.287 0.036 0.000 0.913 464 K CB 0.636 33.156 32.500 0.034 0.000 1.055 464 K HN 0.445 nan 8.250 nan 0.000 0.461 465 E N 0.355 120.586 120.200 0.051 0.000 2.393 465 E HA 0.617 4.965 4.350 -0.005 0.000 0.273 465 E C -1.078 175.566 176.600 0.072 0.000 0.918 465 E CA -1.121 55.321 56.400 0.069 0.000 0.773 465 E CB 1.724 31.455 29.700 0.051 0.000 1.275 465 E HN 0.289 nan 8.360 nan 0.000 0.451 466 Q N 0.720 120.590 119.800 0.117 0.000 2.379 466 Q HA 0.513 4.850 4.340 -0.005 0.000 0.278 466 Q C -1.515 174.404 176.000 -0.136 0.000 1.068 466 Q CA -0.516 55.336 55.803 0.082 0.000 0.816 466 Q CB 2.457 31.373 28.738 0.297 0.000 1.387 466 Q HN 0.857 nan 8.270 nan 0.000 0.413 467 S N 1.219 116.668 115.700 -0.419 0.000 2.588 467 S HA 0.891 5.358 4.470 -0.005 0.000 0.269 467 S C -0.781 173.438 174.600 -0.635 0.000 1.157 467 S CA -0.786 57.011 58.200 -0.673 0.000 0.824 467 S CB 1.537 64.561 63.200 -0.294 0.000 1.126 467 S HN 0.636 nan 8.310 nan 0.000 0.464 468 I N -1.542 118.672 120.570 -0.593 0.000 2.918 468 I HA 0.695 4.862 4.170 -0.005 0.000 0.301 468 I C -0.618 175.373 176.117 -0.210 0.000 1.312 468 I CA -0.693 60.404 61.300 -0.339 0.000 1.007 468 I CB 2.218 40.030 38.000 -0.314 0.000 1.281 468 I HN 0.763 nan 8.210 nan 0.000 0.440 469 T N 5.576 120.060 114.554 -0.116 0.000 2.875 469 T HA 0.327 4.674 4.350 -0.005 0.000 0.307 469 T C 0.096 174.702 174.700 -0.157 0.000 1.013 469 T CA -0.535 61.491 62.100 -0.123 0.000 0.970 469 T CB -0.061 68.804 68.868 -0.005 0.000 0.986 469 T HN 0.574 nan 8.240 nan 0.000 0.536 470 I N 3.658 124.114 120.570 -0.191 0.000 2.588 470 I HA 0.564 4.732 4.170 -0.005 0.000 0.283 470 I C -0.085 175.961 176.117 -0.118 0.000 1.119 470 I CA 0.128 61.356 61.300 -0.120 0.000 1.419 470 I CB -0.150 37.792 38.000 -0.098 0.000 1.394 470 I HN 0.878 nan 8.210 nan 0.000 0.562 471 K N 4.848 125.208 120.400 -0.066 0.000 2.469 471 K HA 0.771 5.088 4.320 -0.005 0.000 0.254 471 K C -0.299 176.279 176.600 -0.037 0.000 0.939 471 K CA -0.134 56.115 56.287 -0.063 0.000 0.812 471 K CB 0.907 33.365 32.500 -0.070 0.000 1.301 471 K HN 0.992 nan 8.250 nan 0.000 0.433 472 S N -0.443 115.237 115.700 -0.033 0.000 2.661 472 S HA 0.682 5.149 4.470 -0.005 0.000 0.265 472 S C 1.325 175.917 174.600 -0.013 0.000 1.225 472 S CA 0.806 58.995 58.200 -0.019 0.000 0.986 472 S CB -0.292 62.898 63.200 -0.017 0.000 1.008 472 S HN 2.485 nan 8.310 nan 0.000 0.565 473 S N -1.738 113.957 115.700 -0.009 0.000 3.561 473 S HA 0.051 4.518 4.470 -0.005 0.000 0.318 473 S C 1.323 175.921 174.600 -0.005 0.000 1.181 473 S CA 1.768 59.965 58.200 -0.006 0.000 0.916 473 S CB -2.336 60.860 63.200 -0.005 0.000 0.966 473 S HN 2.239 nan 8.310 nan 0.000 0.550 474 S N -0.718 114.978 115.700 -0.007 0.000 2.561 474 S HA 0.505 4.972 4.470 -0.005 0.000 0.225 474 S C 2.582 177.180 174.600 -0.003 0.000 0.977 474 S CA 1.539 59.734 58.200 -0.009 0.000 0.926 474 S CB -0.304 62.889 63.200 -0.012 0.000 0.769 474 S HN 2.622 nan 8.310 nan 0.000 0.533 475 G N -1.338 107.460 108.800 -0.002 0.000 3.642 475 G HA2 0.216 4.173 3.960 -0.005 0.000 0.205 475 G HA3 0.216 4.173 3.960 -0.005 0.000 0.205 475 G C 0.348 175.247 174.900 -0.002 0.000 1.526 475 G CA 0.073 45.172 45.100 -0.002 0.000 1.097 475 G HN 1.547 nan 8.290 nan 0.000 0.596 476 L N -0.636 120.587 121.223 0.000 0.000 2.330 476 L HA 1.020 5.357 4.340 -0.005 0.000 0.271 476 L C 0.987 177.859 176.870 0.003 0.000 1.013 476 L CA 0.810 55.650 54.840 0.000 0.000 0.816 476 L CB 1.235 43.293 42.059 -0.001 0.000 1.287 476 L HN 1.013 nan 8.230 nan 0.000 0.435 477 S N -0.951 114.751 115.700 0.002 0.000 3.517 477 S HA 0.424 4.891 4.470 -0.005 0.000 0.173 477 S C 1.834 176.436 174.600 0.004 0.000 0.785 477 S CA 1.523 59.725 58.200 0.003 0.000 0.932 477 S CB 0.033 63.234 63.200 0.003 0.000 1.213 477 S HN 1.263 nan 8.310 nan 0.000 0.772 478 E N 0.744 120.946 120.200 0.003 0.000 2.034 478 E HA 0.156 4.503 4.350 -0.005 0.000 0.192 478 E C 1.938 178.540 176.600 0.003 0.000 0.963 478 E CA 1.443 57.845 56.400 0.003 0.000 0.831 478 E CB -1.625 28.076 29.700 0.003 0.000 0.801 478 E HN 0.637 nan 8.360 nan 0.000 0.463 479 E N 0.078 120.279 120.200 0.002 0.000 2.060 479 E HA 0.082 4.429 4.350 -0.005 0.000 0.189 479 E C 2.328 178.929 176.600 0.001 0.000 0.974 479 E CA 1.922 58.323 56.400 0.001 0.000 0.808 479 E CB -1.239 28.461 29.700 0.001 0.000 0.768 479 E HN 0.735 nan 8.360 nan 0.000 0.453 480 E N 0.213 120.413 120.200 -0.000 0.000 2.130 480 E HA -0.044 4.303 4.350 -0.005 0.000 0.196 480 E C 2.424 179.023 176.600 -0.000 0.000 0.998 480 E CA 2.855 59.254 56.400 -0.002 0.000 0.806 480 E CB -1.596 28.102 29.700 -0.003 0.000 0.738 480 E HN 1.229 nan 8.360 nan 0.000 0.459 481 I N 1.466 122.037 120.570 0.002 0.000 2.226 481 I HA -0.267 3.900 4.170 -0.005 0.000 0.245 481 I C 2.657 178.778 176.117 0.006 0.000 1.100 481 I CA 2.738 64.041 61.300 0.005 0.000 1.374 481 I CB -1.416 36.589 38.000 0.008 0.000 1.057 481 I HN 0.708 nan 8.210 nan 0.000 0.413 482 Q N 0.489 120.293 119.800 0.005 0.000 2.187 482 Q HA 0.016 4.353 4.340 -0.005 0.000 0.199 482 Q C 2.314 178.317 176.000 0.004 0.000 0.957 482 Q CA 1.794 57.600 55.803 0.006 0.000 0.857 482 Q CB -0.704 28.037 28.738 0.006 0.000 0.929 482 Q HN 0.609 nan 8.270 nan 0.000 0.453 483 R N 0.838 121.340 120.500 0.003 0.000 2.091 483 R HA -0.055 4.283 4.340 -0.005 0.000 0.238 483 R C 2.418 178.719 176.300 0.001 0.000 1.136 483 R CA 2.721 58.821 56.100 0.001 0.000 0.959 483 R CB -1.951 28.349 30.300 -0.001 0.000 0.856 483 R HN 0.602 nan 8.270 nan 0.000 0.437 484 M N 0.597 120.198 119.600 0.001 0.000 2.156 484 M HA 0.301 4.778 4.480 -0.005 0.000 0.264 484 M C 3.042 179.347 176.300 0.007 0.000 1.067 484 M CA 2.312 57.612 55.300 0.001 0.000 1.131 484 M CB -1.692 30.905 32.600 -0.005 0.000 1.368 484 M HN 0.882 nan 8.290 nan 0.000 0.416 485 I N 1.164 121.740 120.570 0.010 0.000 2.248 485 I HA -0.088 4.079 4.170 -0.005 0.000 0.248 485 I C 2.696 178.820 176.117 0.012 0.000 1.107 485 I CA 3.634 64.942 61.300 0.014 0.000 1.373 485 I CB -2.281 35.728 38.000 0.015 0.000 1.055 485 I HN 0.776 nan 8.210 nan 0.000 0.418 486 K N 0.372 120.778 120.400 0.008 0.000 1.991 486 K HA 0.022 4.339 4.320 -0.005 0.000 0.207 486 K C 2.410 179.015 176.600 0.008 0.000 1.045 486 K CA 2.248 58.539 56.287 0.007 0.000 0.937 486 K CB -1.648 30.855 32.500 0.005 0.000 0.720 486 K HN 1.098 nan 8.250 nan 0.000 0.438 487 E N 0.797 121.001 120.200 0.006 0.000 2.233 487 E HA -0.011 4.336 4.350 -0.005 0.000 0.199 487 E C 2.374 178.980 176.600 0.008 0.000 1.004 487 E CA 1.995 58.399 56.400 0.006 0.000 0.819 487 E CB -1.055 28.647 29.700 0.003 0.000 0.738 487 E HN 0.856 nan 8.360 nan 0.000 0.478 488 A N 0.315 123.143 122.820 0.012 0.000 1.872 488 A HA -0.123 4.195 4.320 -0.005 0.000 0.214 488 A C 2.263 179.857 177.584 0.017 0.000 1.187 488 A CA 1.609 53.657 52.037 0.019 0.000 0.614 488 A CB -0.092 18.924 19.000 0.028 0.000 0.826 488 A HN 0.421 nan 8.150 nan 0.000 0.442 489 E N -0.340 119.869 120.200 0.014 0.000 2.072 489 E HA -0.121 4.226 4.350 -0.005 0.000 0.190 489 E C 2.310 178.916 176.600 0.009 0.000 0.982 489 E CA 1.355 57.762 56.400 0.012 0.000 0.803 489 E CB -0.336 29.369 29.700 0.010 0.000 0.755 489 E HN 0.657 nan 8.360 nan 0.000 0.453 490 E N 0.481 120.685 120.200 0.008 0.000 2.094 490 E HA -0.303 4.044 4.350 -0.005 0.000 0.232 490 E C 1.327 177.931 176.600 0.007 0.000 1.055 490 E CA 2.122 58.526 56.400 0.006 0.000 0.923 490 E CB -1.962 27.741 29.700 0.005 0.000 0.815 490 E HN 0.518 nan 8.360 nan 0.000 0.502 491 N N 0.403 119.108 118.700 0.007 0.000 2.663 491 N HA 0.589 5.326 4.740 -0.005 0.000 0.250 491 N C 0.945 176.462 175.510 0.010 0.000 1.129 491 N CA 0.798 53.853 53.050 0.008 0.000 0.995 491 N CB 0.245 38.736 38.487 0.007 0.000 1.324 491 N HN 0.899 nan 8.380 nan 0.000 0.512 492 A N 0.173 122.999 122.820 0.010 0.000 2.081 492 A HA 0.434 4.752 4.320 -0.005 0.000 0.214 492 A C 1.628 179.219 177.584 0.012 0.000 1.158 492 A CA 1.616 53.659 52.037 0.011 0.000 0.724 492 A CB 0.153 19.159 19.000 0.009 0.000 0.826 492 A HN 0.971 nan 8.150 nan 0.000 0.463 493 E N -0.894 119.312 120.200 0.010 0.000 3.575 493 E HA 0.603 4.951 4.350 -0.005 0.000 0.201 493 E C 0.328 176.933 176.600 0.010 0.000 0.999 493 E CA 0.296 56.702 56.400 0.010 0.000 1.315 493 E CB -0.349 29.356 29.700 0.007 0.000 1.146 493 E HN 0.836 nan 8.360 nan 0.000 0.453 494 A N -0.200 122.627 122.820 0.012 0.000 2.370 494 A HA 0.440 4.757 4.320 -0.005 0.000 0.238 494 A C 1.780 179.375 177.584 0.018 0.000 1.289 494 A CA 1.068 53.113 52.037 0.014 0.000 0.885 494 A CB -1.163 17.845 19.000 0.013 0.000 0.961 494 A HN 0.639 nan 8.150 nan 0.000 0.499 495 D N -0.088 120.322 120.400 0.018 0.000 2.315 495 D HA -0.186 4.451 4.640 -0.005 0.000 0.211 495 D C 2.051 178.359 176.300 0.013 0.000 0.977 495 D CA 2.274 56.284 54.000 0.017 0.000 0.894 495 D CB -0.986 39.823 40.800 0.014 0.000 0.910 495 D HN 0.776 nan 8.370 nan 0.000 0.490 496 R N -0.186 120.321 120.500 0.012 0.000 2.178 496 R HA -0.166 4.171 4.340 -0.005 0.000 0.257 496 R C 2.874 179.182 176.300 0.013 0.000 1.163 496 R CA 3.236 59.342 56.100 0.011 0.000 0.981 496 R CB -2.109 28.196 30.300 0.009 0.000 0.878 496 R HN 1.054 nan 8.270 nan 0.000 0.454 497 K N -0.600 119.810 120.400 0.016 0.000 2.334 497 K HA -0.249 4.068 4.320 -0.005 0.000 0.204 497 K C 2.535 179.147 176.600 0.020 0.000 1.043 497 K CA 2.830 59.130 56.287 0.021 0.000 0.933 497 K CB -1.907 30.609 32.500 0.028 0.000 0.734 497 K HN 1.039 nan 8.250 nan 0.000 0.479 498 R N 0.019 120.529 120.500 0.016 0.000 2.377 498 R HA 0.108 4.445 4.340 -0.005 0.000 0.207 498 R C 2.715 179.022 176.300 0.011 0.000 1.075 498 R CA 2.001 58.108 56.100 0.012 0.000 1.035 498 R CB -1.800 28.504 30.300 0.008 0.000 0.857 498 R HN 0.909 nan 8.270 nan 0.000 0.475 499 K N -0.254 120.153 120.400 0.012 0.000 2.209 499 K HA -0.024 4.293 4.320 -0.005 0.000 0.204 499 K C 2.266 178.874 176.600 0.013 0.000 1.048 499 K CA 1.631 57.925 56.287 0.011 0.000 0.940 499 K CB -1.219 31.288 32.500 0.011 0.000 0.729 499 K HN 0.806 nan 8.250 nan 0.000 0.451 500 E N 0.262 120.472 120.200 0.016 0.000 2.501 500 E HA 0.269 4.617 4.350 -0.005 0.000 0.203 500 E C 1.529 178.139 176.600 0.017 0.000 1.072 500 E CA 0.800 57.212 56.400 0.019 0.000 0.885 500 E CB -1.075 28.640 29.700 0.025 0.000 0.813 500 E HN 0.876 nan 8.360 nan 0.000 0.556 501 A N 0.360 123.187 122.820 0.013 0.000 2.916 501 A HA 0.612 4.930 4.320 -0.005 0.000 0.254 501 A C 1.277 178.867 177.584 0.010 0.000 1.544 501 A CA 0.379 52.422 52.037 0.011 0.000 1.224 501 A CB -0.861 18.143 19.000 0.008 0.000 1.012 501 A HN 0.837 nan 8.150 nan 0.000 0.636 502 A N 0.794 123.621 122.820 0.012 0.000 2.785 502 A HA 0.513 4.830 4.320 -0.005 0.000 0.294 502 A C 0.651 178.243 177.584 0.012 0.000 1.597 502 A CA 0.608 52.652 52.037 0.012 0.000 1.283 502 A CB -0.960 18.049 19.000 0.014 0.000 1.088 502 A HN 0.883 nan 8.150 nan 0.000 0.568 503 E N 0.266 120.472 120.200 0.010 0.000 2.231 503 E HA 0.734 5.082 4.350 -0.005 0.000 0.277 503 E C -0.342 176.262 176.600 0.008 0.000 0.999 503 E CA 0.145 56.550 56.400 0.008 0.000 0.827 503 E CB 1.172 30.875 29.700 0.006 0.000 1.101 503 E HN 1.989 nan 8.360 nan 0.000 0.393 504 L N 0.000 121.227 121.223 0.007 0.000 2.949 504 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 504 L CA 0.000 54.845 54.840 0.008 0.000 0.813 504 L CB 0.000 42.064 42.059 0.009 0.000 0.961 504 L HN 0.000 nan 8.230 nan 0.000 0.502