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 2w3s_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEIAFLLNGE TRRVRIEDPT QSLLEWLRAE GLTGTKEGCN EGDCGACTVM DATA SEQUENCE IRDAAGSRAV NACLMMLPQI AGKALRTIEG IAAPDGRLHP VQQAMIDHHG DATA SEQUENCE SQCGFCTPGF IVSMAAAHDR DRKDYDDLLA GNLCRCTGYA PILRAAEAAA DATA SEQUENCE GEPPADWLQA DAAFTLXXXX XXXXXXXXPA FLPETSDALA DWYLAHPEAT DATA SEQUENCE LIAGGTDVSL WVTKALRDLP EVAFLSHCKD LAQIRETPDG YGIGAGVTIA DATA SEQUENCE ALRAFAEGPH PALAGLLRRF ASEQVRQVAT IGGNIANGSP IGDGPPALIA DATA SEQUENCE MGASLTLRRG QERRRMPLED FFLEYRKQDR RPGEFVESVT LPKSAPGLRC DATA SEQUENCE YKLSKRFDQD ISAVCGCLNL TLKGSKIETA RIAFGGMAGV PKRAAAFEAA DATA SEQUENCE LIGQDFREDT IAAALPLLAQ DFTPLSDMRA SAAYRMNAAQ AMALRYVREL DATA SEQUENCE SGEAVAVLEV MP 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 E N 5.003 125.204 120.200 0.001 0.000 2.248 2 E HA 0.802 5.152 4.350 -0.000 0.000 0.267 2 E C -1.543 175.047 176.600 -0.016 0.000 0.877 2 E CA -0.745 55.654 56.400 -0.002 0.000 0.759 2 E CB 2.038 31.739 29.700 0.002 0.000 1.182 2 E HN 0.677 nan 8.360 nan 0.000 0.418 3 I N 0.203 120.768 120.570 -0.009 0.000 3.108 3 I HA 0.953 5.123 4.170 -0.000 0.000 0.312 3 I C -1.138 174.989 176.117 0.018 0.000 1.095 3 I CA -1.194 60.108 61.300 0.003 0.000 1.000 3 I CB 2.310 40.316 38.000 0.010 0.000 1.229 3 I HN 0.528 nan 8.210 nan 0.000 0.454 4 A N 2.707 125.564 122.820 0.062 0.000 2.422 4 A HA 0.893 5.213 4.320 -0.000 0.000 0.302 4 A C -1.176 176.535 177.584 0.210 0.000 1.041 4 A CA -0.468 51.584 52.037 0.024 0.000 0.708 4 A CB 1.117 20.153 19.000 0.058 0.000 1.257 4 A HN 0.907 nan 8.150 nan 0.000 0.414 5 F N -0.017 119.931 119.950 -0.002 0.000 2.654 5 F HA 0.717 5.243 4.527 -0.002 0.000 0.308 5 F C -1.317 174.219 175.800 -0.440 0.000 1.108 5 F CA -1.310 56.599 58.000 -0.151 0.000 0.957 5 F CB 1.216 40.118 39.000 -0.163 0.000 1.309 5 F HN 0.407 nan 8.300 nan 0.000 0.446 6 L N 3.253 124.027 121.223 -0.749 0.000 2.313 6 L HA 0.512 4.852 4.340 -0.000 0.000 0.282 6 L C -0.871 175.916 176.870 -0.137 0.000 1.092 6 L CA -0.410 54.046 54.840 -0.641 0.000 0.831 6 L CB 0.936 42.446 42.059 -0.915 0.000 1.159 6 L HN 0.709 nan 8.230 nan 0.000 0.442 7 L N 6.134 127.323 121.223 -0.057 0.000 2.295 7 L HA 0.476 4.815 4.340 -0.000 0.000 0.281 7 L C -0.131 176.770 176.870 0.051 0.000 1.018 7 L CA 0.022 54.926 54.840 0.107 0.000 0.841 7 L CB 0.267 42.472 42.059 0.244 0.000 1.218 7 L HN 0.715 nan 8.230 nan 0.000 0.424 8 N N 4.479 123.211 118.700 0.053 0.000 2.725 8 N HA -0.212 4.527 4.740 -0.000 0.000 0.251 8 N C 0.970 176.504 175.510 0.041 0.000 1.031 8 N CA 1.206 54.290 53.050 0.058 0.000 0.720 8 N CB -1.163 37.361 38.487 0.063 0.000 0.930 8 N HN 1.209 nan 8.380 nan 0.000 0.543 9 G N -1.267 107.543 108.800 0.017 0.000 2.199 9 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.254 9 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.254 9 G C -0.169 174.719 174.900 -0.021 0.000 0.982 9 G CA 0.688 45.796 45.100 0.015 0.000 0.632 9 G HN 0.528 nan 8.290 nan 0.000 0.529 10 E N 0.791 120.963 120.200 -0.047 0.000 2.256 10 E HA 0.504 4.854 4.350 -0.000 0.000 0.267 10 E C 0.032 176.554 176.600 -0.129 0.000 0.892 10 E CA -0.116 56.248 56.400 -0.059 0.000 0.775 10 E CB 1.490 31.171 29.700 -0.032 0.000 1.207 10 E HN 0.306 nan 8.360 nan 0.000 0.420 11 T N 0.600 115.086 114.554 -0.112 0.000 2.869 11 T HA 0.565 4.915 4.350 -0.000 0.000 0.295 11 T C 0.010 174.595 174.700 -0.193 0.000 0.987 11 T CA -0.724 61.285 62.100 -0.153 0.000 1.109 11 T CB 1.097 69.953 68.868 -0.020 0.000 0.932 11 T HN 0.258 nan 8.240 nan 0.000 0.518 12 R N 1.040 121.328 120.500 -0.352 0.000 2.510 12 R HA 0.379 4.719 4.340 -0.000 0.000 0.287 12 R C -1.093 174.891 176.300 -0.526 0.000 1.084 12 R CA -0.515 55.322 56.100 -0.437 0.000 0.934 12 R CB 1.353 31.299 30.300 -0.589 0.000 1.201 12 R HN 0.656 nan 8.270 nan 0.000 0.431 13 R N 3.221 123.566 120.500 -0.258 0.000 2.288 13 R HA 0.489 4.829 4.340 -0.000 0.000 0.326 13 R C -0.904 175.351 176.300 -0.075 0.000 0.959 13 R CA -0.816 55.187 56.100 -0.162 0.000 0.834 13 R CB 1.785 32.040 30.300 -0.075 0.000 1.157 13 R HN 0.225 nan 8.270 nan 0.000 0.470 14 V N 3.474 123.359 119.914 -0.048 0.000 2.513 14 V HA 0.396 4.516 4.120 -0.000 0.000 0.299 14 V C 0.296 176.420 176.094 0.050 0.000 1.035 14 V CA -0.861 61.477 62.300 0.062 0.000 0.889 14 V CB 2.090 33.970 31.823 0.096 0.000 0.988 14 V HN 0.598 nan 8.190 nan 0.000 0.440 15 R N 3.807 124.352 120.500 0.075 0.000 2.233 15 R HA 0.505 4.844 4.340 -0.000 0.000 0.334 15 R C -0.741 175.597 176.300 0.063 0.000 1.037 15 R CA -0.496 55.637 56.100 0.055 0.000 0.920 15 R CB 0.510 30.843 30.300 0.055 0.000 1.137 15 R HN 0.647 nan 8.270 nan 0.000 0.492 16 I N 3.657 124.250 120.570 0.038 0.000 2.517 16 I HA -0.053 4.117 4.170 -0.000 0.000 0.285 16 I C 1.163 177.312 176.117 0.053 0.000 1.106 16 I CA 0.725 62.047 61.300 0.037 0.000 1.402 16 I CB 1.017 39.019 38.000 0.003 0.000 1.399 16 I HN 0.653 nan 8.210 nan 0.000 0.535 17 E N 2.778 123.019 120.200 0.068 0.000 2.364 17 E HA 0.021 4.371 4.350 -0.000 0.000 0.203 17 E C -0.095 176.549 176.600 0.073 0.000 0.888 17 E CA 0.186 56.628 56.400 0.068 0.000 0.989 17 E CB 0.601 30.343 29.700 0.070 0.000 0.985 17 E HN 0.501 nan 8.360 nan 0.000 0.499 18 D N 1.107 121.554 120.400 0.079 0.000 2.462 18 D HA 0.096 4.736 4.640 -0.000 0.000 0.249 18 D C -1.845 174.506 176.300 0.085 0.000 1.117 18 D CA -2.127 51.924 54.000 0.085 0.000 0.900 18 D CB 1.369 42.223 40.800 0.090 0.000 1.039 18 D HN -0.068 nan 8.370 nan 0.000 0.516 19 P HA -0.046 nan 4.420 nan 0.000 0.229 19 P C 1.128 178.532 177.300 0.173 0.000 1.160 19 P CA 0.556 63.736 63.100 0.133 0.000 0.777 19 P CB 0.438 32.260 31.700 0.203 0.000 0.814 20 T N -1.474 113.168 114.554 0.147 0.000 3.107 20 T HA 0.034 4.383 4.350 -0.000 0.000 0.249 20 T C 0.843 175.599 174.700 0.092 0.000 1.096 20 T CA -0.138 62.046 62.100 0.140 0.000 1.012 20 T CB -0.412 68.522 68.868 0.111 0.000 0.977 20 T HN 0.086 nan 8.240 nan 0.000 0.527 21 Q N 2.130 121.977 119.800 0.078 0.000 2.364 21 Q HA 0.206 4.546 4.340 -0.000 0.000 0.267 21 Q C -0.039 175.989 176.000 0.047 0.000 0.999 21 Q CA -0.222 55.626 55.803 0.075 0.000 0.886 21 Q CB 0.697 29.497 28.738 0.102 0.000 1.243 21 Q HN 0.495 nan 8.270 nan 0.000 0.415 22 S N 2.889 118.623 115.700 0.058 0.000 2.586 22 S HA 0.083 4.553 4.470 -0.000 0.000 0.274 22 S C 0.893 175.528 174.600 0.058 0.000 1.281 22 S CA -0.822 57.397 58.200 0.032 0.000 1.035 22 S CB 1.107 64.327 63.200 0.034 0.000 0.962 22 S HN 0.737 nan 8.310 nan 0.000 0.512 23 L N 2.482 123.704 121.223 -0.002 0.000 2.079 23 L HA -0.015 4.325 4.340 -0.000 0.000 0.210 23 L C 2.067 179.011 176.870 0.123 0.000 1.081 23 L CA 1.733 56.584 54.840 0.018 0.000 0.752 23 L CB -1.267 40.736 42.059 -0.093 0.000 0.896 23 L HN 0.901 nan 8.230 nan 0.000 0.433 24 L N -0.547 120.720 121.223 0.072 0.000 2.017 24 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 24 L C 2.447 179.371 176.870 0.089 0.000 1.073 24 L CA 1.727 56.609 54.840 0.070 0.000 0.745 24 L CB -0.716 41.368 42.059 0.042 0.000 0.894 24 L HN 0.314 nan 8.230 nan 0.000 0.432 25 E N -0.897 119.365 120.200 0.102 0.000 2.051 25 E HA -0.288 4.061 4.350 -0.000 0.000 0.192 25 E C 1.881 178.548 176.600 0.112 0.000 0.991 25 E CA 1.765 58.222 56.400 0.095 0.000 0.799 25 E CB -0.940 28.820 29.700 0.099 0.000 0.748 25 E HN 0.724 nan 8.360 nan 0.000 0.449 26 W N 1.920 123.219 121.300 -0.001 0.000 2.353 26 W HA -0.156 4.507 4.660 0.006 0.000 0.319 26 W C 2.232 178.759 176.519 0.013 0.000 1.207 26 W CA 1.618 58.968 57.345 0.007 0.000 1.291 26 W CB -0.561 28.898 29.460 -0.002 0.000 1.159 26 W HN -0.040 nan 8.180 nan 0.000 0.478 27 L N 0.431 121.800 121.223 0.243 0.000 2.013 27 L HA -0.305 4.034 4.340 -0.000 0.000 0.212 27 L C 2.751 179.551 176.870 -0.117 0.000 1.073 27 L CA 1.935 56.800 54.840 0.042 0.000 0.753 27 L CB -0.925 41.233 42.059 0.165 0.000 0.890 27 L HN 0.019 nan 8.230 nan 0.000 0.432 28 R N -0.512 119.956 120.500 -0.053 0.000 2.092 28 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 28 R C 2.383 178.617 176.300 -0.109 0.000 1.119 28 R CA 1.189 57.253 56.100 -0.060 0.000 0.970 28 R CB -0.408 29.885 30.300 -0.012 0.000 0.864 28 R HN 0.377 nan 8.270 nan 0.000 0.440 29 A N 1.292 124.020 122.820 -0.154 0.000 1.930 29 A HA -0.142 4.177 4.320 -0.000 0.000 0.217 29 A C 1.822 179.246 177.584 -0.267 0.000 1.175 29 A CA 1.111 53.039 52.037 -0.181 0.000 0.627 29 A CB -0.184 18.711 19.000 -0.176 0.000 0.815 29 A HN 0.120 nan 8.150 nan 0.000 0.443 30 E N -1.137 118.797 120.200 -0.443 0.000 2.209 30 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 30 E C 1.527 177.981 176.600 -0.243 0.000 0.993 30 E CA 1.118 57.242 56.400 -0.461 0.000 0.819 30 E CB -0.427 28.865 29.700 -0.680 0.000 0.745 30 E HN 0.895 nan 8.360 nan 0.000 0.477 31 G N 0.103 108.797 108.800 -0.177 0.000 2.184 31 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.206 31 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.206 31 G C 0.253 175.104 174.900 -0.081 0.000 0.995 31 G CA 0.102 45.139 45.100 -0.105 0.000 0.651 31 G HN 0.229 nan 8.290 nan 0.000 0.511 32 L N 2.178 123.344 121.223 -0.095 0.000 2.448 32 L HA 0.317 4.657 4.340 -0.000 0.000 0.278 32 L C 1.614 178.462 176.870 -0.036 0.000 1.201 32 L CA 0.402 55.212 54.840 -0.050 0.000 1.036 32 L CB 0.724 42.767 42.059 -0.026 0.000 1.325 32 L HN 0.188 nan 8.230 nan 0.000 0.441 33 T N 0.892 115.427 114.554 -0.032 0.000 3.060 33 T HA 0.045 4.395 4.350 -0.000 0.000 0.249 33 T C 1.697 176.375 174.700 -0.036 0.000 1.079 33 T CA 0.785 62.868 62.100 -0.027 0.000 1.013 33 T CB 0.313 69.169 68.868 -0.019 0.000 0.975 33 T HN 0.764 nan 8.240 nan 0.000 0.518 34 G N 0.934 109.711 108.800 -0.039 0.000 2.448 34 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.218 34 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.218 34 G C 0.742 175.586 174.900 -0.093 0.000 1.135 34 G CA 0.396 45.461 45.100 -0.060 0.000 0.784 34 G HN 0.423 nan 8.290 nan 0.000 0.543 35 T N 2.609 117.123 114.554 -0.065 0.000 2.799 35 T HA 0.352 4.702 4.350 -0.000 0.000 0.296 35 T C -0.009 174.632 174.700 -0.098 0.000 0.947 35 T CA -0.022 62.035 62.100 -0.072 0.000 1.141 35 T CB 1.203 70.056 68.868 -0.025 0.000 0.891 35 T HN -0.045 nan 8.240 nan 0.000 0.533 36 K N 2.713 123.010 120.400 -0.173 0.000 2.118 36 K HA 0.343 4.663 4.320 -0.000 0.000 0.254 36 K C 0.142 176.718 176.600 -0.039 0.000 0.961 36 K CA -0.695 55.453 56.287 -0.232 0.000 0.876 36 K CB 1.659 33.682 32.500 -0.794 0.000 1.077 36 K HN 0.639 nan 8.250 nan 0.000 0.440 37 E N 0.644 120.910 120.200 0.111 0.000 2.115 37 E HA 0.304 4.654 4.350 -0.000 0.000 0.282 37 E C 0.157 176.933 176.600 0.293 0.000 0.987 37 E CA -0.319 56.178 56.400 0.162 0.000 0.797 37 E CB 0.660 30.436 29.700 0.126 0.000 1.086 37 E HN 0.783 nan 8.360 nan 0.000 0.397 38 G N 2.390 111.330 108.800 0.233 0.000 2.848 38 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.213 38 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.213 38 G C 0.835 175.813 174.900 0.130 0.000 1.101 38 G CA 0.652 45.899 45.100 0.245 0.000 0.778 38 G HN 0.711 nan 8.290 nan 0.000 0.536 39 C N -3.600 115.759 119.300 0.099 0.000 5.325 39 C HA 0.363 4.823 4.460 -0.000 0.000 0.443 39 C C 1.008 176.035 174.990 0.060 0.000 1.221 39 C CA 0.426 59.486 59.018 0.071 0.000 2.364 39 C CB -0.710 27.069 27.740 0.064 0.000 2.902 39 C HN 0.335 nan 8.230 nan 0.000 0.470 40 N N 1.526 120.261 118.700 0.060 0.000 2.714 40 N HA -0.223 4.516 4.740 -0.000 0.000 0.250 40 N C 0.417 175.954 175.510 0.044 0.000 1.117 40 N CA 1.313 54.393 53.050 0.050 0.000 0.719 40 N CB -0.607 37.912 38.487 0.054 0.000 1.081 40 N HN 0.883 nan 8.380 nan 0.000 0.557 41 E N -1.459 118.766 120.200 0.041 0.000 2.641 41 E HA 0.158 4.508 4.350 -0.000 0.000 0.224 41 E C 1.169 177.788 176.600 0.031 0.000 0.951 41 E CA 0.636 57.060 56.400 0.039 0.000 1.102 41 E CB 0.550 30.276 29.700 0.044 0.000 1.091 41 E HN 0.500 nan 8.360 nan 0.000 0.507 42 G N 1.515 110.331 108.800 0.026 0.000 2.213 42 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.236 42 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.236 42 G C 0.746 175.658 174.900 0.020 0.000 0.991 42 G CA 0.457 45.569 45.100 0.019 0.000 0.629 42 G HN 0.281 nan 8.290 nan 0.000 0.517 43 D N -0.205 120.212 120.400 0.028 0.000 2.183 43 D HA 0.002 4.642 4.640 -0.000 0.000 0.205 43 D C 2.611 178.931 176.300 0.033 0.000 0.962 43 D CA 1.579 55.597 54.000 0.030 0.000 0.849 43 D CB 0.055 40.877 40.800 0.036 0.000 0.978 43 D HN 0.707 nan 8.370 nan 0.000 0.488 44 C N -1.312 118.013 119.300 0.041 0.000 2.611 44 C HA 0.546 5.006 4.460 -0.000 0.000 0.282 44 C C 1.868 176.873 174.990 0.024 0.000 1.321 44 C CA 0.665 59.716 59.018 0.055 0.000 1.747 44 C CB 0.240 28.033 27.740 0.088 0.000 2.124 44 C HN 0.373 nan 8.230 nan 0.000 0.531 45 G N 0.610 109.407 108.800 -0.006 0.000 2.157 45 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.248 45 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.248 45 G C 1.111 175.977 174.900 -0.057 0.000 0.979 45 G CA 0.599 45.664 45.100 -0.060 0.000 0.650 45 G HN 1.419 nan 8.290 nan 0.000 0.529 46 A N -0.218 122.599 122.820 -0.006 0.000 2.121 46 A HA 0.211 4.531 4.320 -0.000 0.000 0.218 46 A C 2.371 179.913 177.584 -0.070 0.000 1.154 46 A CA 2.335 54.355 52.037 -0.028 0.000 0.679 46 A CB -0.732 18.291 19.000 0.039 0.000 0.795 46 A HN 1.821 nan 8.150 nan 0.000 0.458 47 C N -1.814 117.463 119.300 -0.039 0.000 2.688 47 C HA 0.367 4.827 4.460 -0.000 0.000 0.297 47 C C 0.700 175.665 174.990 -0.041 0.000 1.308 47 C CA -0.500 58.496 59.018 -0.037 0.000 1.726 47 C CB -2.087 25.647 27.740 -0.011 0.000 1.982 47 C HN 0.299 nan 8.230 nan 0.000 0.604 48 T N 3.277 117.799 114.554 -0.055 0.000 2.792 48 T HA 0.349 4.699 4.350 -0.000 0.000 0.286 48 T C 0.395 175.067 174.700 -0.047 0.000 0.970 48 T CA 0.745 62.810 62.100 -0.058 0.000 1.187 48 T CB 0.132 68.951 68.868 -0.081 0.000 0.915 48 T HN 0.814 nan 8.240 nan 0.000 0.529 49 V N 1.987 121.875 119.914 -0.044 0.000 2.919 49 V HA 0.704 4.824 4.120 -0.000 0.000 0.316 49 V C -0.283 175.787 176.094 -0.041 0.000 1.077 49 V CA -1.423 60.855 62.300 -0.037 0.000 0.977 49 V CB 2.171 33.972 31.823 -0.037 0.000 1.039 49 V HN 0.847 nan 8.190 nan 0.000 0.441 50 M N 4.710 124.291 119.600 -0.032 0.000 2.149 50 M HA 0.667 5.147 4.480 -0.000 0.000 0.342 50 M C -0.874 175.407 176.300 -0.032 0.000 1.068 50 M CA -0.694 54.588 55.300 -0.031 0.000 0.991 50 M CB 1.109 33.696 32.600 -0.023 0.000 1.596 50 M HN 0.929 nan 8.290 nan 0.000 0.439 51 I N 1.910 122.457 120.570 -0.038 0.000 2.863 51 I HA 0.751 4.920 4.170 -0.000 0.000 0.311 51 I C -1.030 175.075 176.117 -0.019 0.000 1.026 51 I CA -0.901 60.376 61.300 -0.039 0.000 1.077 51 I CB 2.049 40.011 38.000 -0.064 0.000 1.262 51 I HN 0.814 nan 8.210 nan 0.000 0.461 52 R N 1.881 122.380 120.500 -0.001 0.000 2.626 52 R HA 0.493 4.833 4.340 -0.000 0.000 0.274 52 R C -1.997 174.332 176.300 0.049 0.000 1.031 52 R CA -0.276 55.835 56.100 0.019 0.000 0.898 52 R CB 2.023 32.339 30.300 0.027 0.000 1.222 52 R HN 1.044 nan 8.270 nan 0.000 0.455 53 D N 2.098 122.523 120.400 0.042 0.000 3.236 53 D HA 0.264 4.904 4.640 -0.000 0.000 0.325 53 D C 0.445 176.765 176.300 0.033 0.000 1.352 53 D CA -0.167 53.867 54.000 0.057 0.000 0.979 53 D CB -0.051 40.776 40.800 0.046 0.000 1.410 53 D HN 0.361 nan 8.370 nan 0.000 0.588 54 A N -0.287 122.545 122.820 0.020 0.000 2.019 54 A HA 0.210 4.530 4.320 -0.000 0.000 0.219 54 A C 2.031 179.614 177.584 -0.001 0.000 1.164 54 A CA 2.262 54.303 52.037 0.006 0.000 0.644 54 A CB -1.322 17.675 19.000 -0.004 0.000 0.805 54 A HN 0.719 nan 8.150 nan 0.000 0.449 55 A N -1.613 121.204 122.820 -0.005 0.000 2.235 55 A HA 0.448 4.768 4.320 -0.000 0.000 0.208 55 A C 1.492 179.069 177.584 -0.012 0.000 1.172 55 A CA 1.457 53.486 52.037 -0.013 0.000 0.786 55 A CB -0.975 18.012 19.000 -0.021 0.000 0.804 55 A HN 2.048 nan 8.150 nan 0.000 0.479 56 G N -1.057 107.741 108.800 -0.004 0.000 2.428 56 G HA2 0.168 4.128 3.960 -0.000 0.000 0.202 56 G HA3 0.168 4.128 3.960 -0.000 0.000 0.202 56 G C 0.009 174.906 174.900 -0.005 0.000 1.247 56 G CA 0.020 45.117 45.100 -0.005 0.000 1.020 56 G HN 1.597 nan 8.290 nan 0.000 0.529 57 S N -0.382 115.313 115.700 -0.009 0.000 2.621 57 S HA 0.908 5.378 4.470 -0.000 0.000 0.302 57 S C -0.153 174.436 174.600 -0.018 0.000 1.093 57 S CA 0.339 58.532 58.200 -0.011 0.000 1.017 57 S CB 2.092 65.287 63.200 -0.008 0.000 1.077 57 S HN 1.712 nan 8.310 nan 0.000 0.517 58 R N 0.030 120.516 120.500 -0.023 0.000 2.594 58 R HA 0.692 5.032 4.340 -0.000 0.000 0.265 58 R C -1.356 174.925 176.300 -0.032 0.000 1.070 58 R CA -0.998 55.085 56.100 -0.028 0.000 0.909 58 R CB 1.090 31.369 30.300 -0.035 0.000 1.243 58 R HN 0.798 nan 8.270 nan 0.000 0.455 59 A N 2.454 125.255 122.820 -0.031 0.000 2.331 59 A HA 0.631 4.951 4.320 -0.000 0.000 0.283 59 A C 0.263 177.821 177.584 -0.043 0.000 1.142 59 A CA -0.326 51.688 52.037 -0.037 0.000 0.812 59 A CB 0.844 19.822 19.000 -0.036 0.000 1.074 59 A HN 0.874 nan 8.150 nan 0.000 0.497 60 V N 0.082 119.967 119.914 -0.048 0.000 3.159 60 V HA 0.577 4.697 4.120 -0.000 0.000 0.308 60 V C -0.762 175.303 176.094 -0.049 0.000 1.190 60 V CA -1.480 60.790 62.300 -0.050 0.000 1.037 60 V CB 2.045 33.833 31.823 -0.059 0.000 1.060 60 V HN 0.695 nan 8.190 nan 0.000 0.437 61 N N 1.670 120.344 118.700 -0.042 0.000 2.401 61 N HA 0.465 5.205 4.740 -0.000 0.000 0.255 61 N C 1.038 176.525 175.510 -0.038 0.000 1.110 61 N CA 0.464 53.493 53.050 -0.035 0.000 0.949 61 N CB 1.665 40.138 38.487 -0.022 0.000 1.110 61 N HN 1.025 nan 8.380 nan 0.000 0.490 62 A N 1.706 124.505 122.820 -0.035 0.000 2.019 62 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 62 A C 2.188 179.760 177.584 -0.021 0.000 1.164 62 A CA 1.250 53.266 52.037 -0.034 0.000 0.644 62 A CB -0.559 18.430 19.000 -0.019 0.000 0.805 62 A HN 0.865 nan 8.150 nan 0.000 0.449 63 C N -1.745 117.550 119.300 -0.008 0.000 2.464 63 C HA 0.243 4.703 4.460 -0.000 0.000 0.278 63 C C 2.201 177.188 174.990 -0.005 0.000 1.375 63 C CA 0.496 59.517 59.018 0.005 0.000 1.761 63 C CB -1.526 26.224 27.740 0.018 0.000 1.944 63 C HN 0.455 nan 8.230 nan 0.000 0.509 64 L N -0.087 121.125 121.223 -0.018 0.000 2.492 64 L HA 0.194 4.534 4.340 -0.000 0.000 0.223 64 L C 1.255 178.100 176.870 -0.042 0.000 1.132 64 L CA 0.404 55.227 54.840 -0.028 0.000 0.850 64 L CB -0.344 41.699 42.059 -0.027 0.000 0.966 64 L HN 0.405 nan 8.230 nan 0.000 0.454 65 M N 0.790 120.359 119.600 -0.052 0.000 2.238 65 M HA 0.405 4.885 4.480 -0.000 0.000 0.350 65 M C -0.552 175.690 176.300 -0.095 0.000 1.138 65 M CA -0.025 55.224 55.300 -0.085 0.000 1.040 65 M CB 1.429 33.962 32.600 -0.112 0.000 1.639 65 M HN -0.086 nan 8.290 nan 0.000 0.451 66 M N 3.877 123.408 119.600 -0.116 0.000 2.444 66 M HA 0.308 4.788 4.480 -0.000 0.000 0.319 66 M C 0.757 176.879 176.300 -0.296 0.000 1.183 66 M CA -0.483 54.731 55.300 -0.142 0.000 1.032 66 M CB 1.371 33.951 32.600 -0.033 0.000 1.569 66 M HN 0.777 nan 8.290 nan 0.000 0.468 67 L N 1.705 122.745 121.223 -0.305 0.000 2.012 67 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 67 L C -0.642 175.967 176.870 -0.434 0.000 1.073 67 L CA 1.793 56.383 54.840 -0.416 0.000 0.748 67 L CB -1.403 40.415 42.059 -0.401 0.000 0.891 67 L HN 0.578 nan 8.230 nan 0.000 0.431 68 P HA -0.203 nan 4.420 nan 0.000 0.220 68 P C 1.242 178.308 177.300 -0.390 0.000 1.144 68 P CA 1.279 64.069 63.100 -0.516 0.000 0.800 68 P CB 0.024 31.169 31.700 -0.924 0.000 0.772 69 Q N -0.995 118.528 119.800 -0.461 0.000 2.389 69 Q HA 0.029 4.369 4.340 -0.000 0.000 0.204 69 Q C 1.798 177.722 176.000 -0.125 0.000 0.944 69 Q CA 0.568 56.200 55.803 -0.285 0.000 0.908 69 Q CB -0.302 28.209 28.738 -0.380 0.000 1.002 69 Q HN 0.406 nan 8.270 nan 0.000 0.493 70 I N -3.233 117.208 120.570 -0.216 0.000 3.812 70 I HA 0.349 4.519 4.170 -0.000 0.000 0.320 70 I C 0.430 176.501 176.117 -0.077 0.000 1.276 70 I CA -0.633 60.537 61.300 -0.218 0.000 1.164 70 I CB 0.086 37.798 38.000 -0.478 0.000 1.009 70 I HN -0.205 nan 8.210 nan 0.000 0.431 71 A N 1.790 124.598 122.820 -0.019 0.000 2.548 71 A HA 0.425 4.745 4.320 -0.000 0.000 0.247 71 A C 1.565 179.164 177.584 0.026 0.000 1.067 71 A CA 0.699 52.732 52.037 -0.006 0.000 0.757 71 A CB -0.681 18.214 19.000 -0.175 0.000 0.996 71 A HN 1.100 nan 8.150 nan 0.000 0.504 72 G N 2.073 110.961 108.800 0.147 0.000 2.199 72 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.254 72 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.254 72 G C 0.368 175.498 174.900 0.383 0.000 0.982 72 G CA 0.772 45.972 45.100 0.168 0.000 0.632 72 G HN 0.826 nan 8.290 nan 0.000 0.529 73 K N 0.192 120.795 120.400 0.339 0.000 2.210 73 K HA 0.759 5.079 4.320 -0.000 0.000 0.236 73 K C -0.066 176.638 176.600 0.173 0.000 1.016 73 K CA -0.105 56.330 56.287 0.246 0.000 0.913 73 K CB 1.757 34.312 32.500 0.091 0.000 1.141 73 K HN 0.559 nan 8.250 nan 0.000 0.462 74 A N 1.851 124.719 122.820 0.079 0.000 2.267 74 A HA 0.324 4.644 4.320 -0.000 0.000 0.315 74 A C -1.021 176.547 177.584 -0.026 0.000 1.297 74 A CA -0.598 51.408 52.037 -0.051 0.000 0.865 74 A CB 0.176 19.168 19.000 -0.013 0.000 1.165 74 A HN 0.469 nan 8.150 nan 0.000 0.513 75 L N 2.753 123.965 121.223 -0.018 0.000 2.276 75 L HA 0.645 4.985 4.340 -0.000 0.000 0.286 75 L C -0.160 176.721 176.870 0.020 0.000 1.061 75 L CA -0.056 54.778 54.840 -0.011 0.000 0.807 75 L CB 0.738 42.784 42.059 -0.021 0.000 1.177 75 L HN 0.588 nan 8.230 nan 0.000 0.429 76 R N 2.703 123.211 120.500 0.012 0.000 2.310 76 R HA 0.554 4.894 4.340 -0.000 0.000 0.324 76 R C -0.235 176.080 176.300 0.026 0.000 0.955 76 R CA -0.324 55.795 56.100 0.032 0.000 0.830 76 R CB 1.157 31.476 30.300 0.032 0.000 1.154 76 R HN 0.854 nan 8.270 nan 0.000 0.458 77 T N -0.733 113.845 114.554 0.041 0.000 2.910 77 T HA 0.255 4.605 4.350 -0.000 0.000 0.279 77 T C 1.304 176.020 174.700 0.026 0.000 0.989 77 T CA -0.722 61.395 62.100 0.028 0.000 0.968 77 T CB 0.713 69.604 68.868 0.038 0.000 1.135 77 T HN 0.313 nan 8.240 nan 0.000 0.562 78 I N 1.521 122.097 120.570 0.010 0.000 2.264 78 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 78 I C 2.362 178.493 176.117 0.024 0.000 1.111 78 I CA 1.688 62.993 61.300 0.009 0.000 1.382 78 I CB -0.749 37.244 38.000 -0.011 0.000 1.060 78 I HN 0.816 nan 8.210 nan 0.000 0.418 79 E N -0.293 119.919 120.200 0.020 0.000 2.472 79 E HA -0.075 4.274 4.350 -0.000 0.000 0.200 79 E C 1.757 178.379 176.600 0.037 0.000 1.046 79 E CA 1.016 57.428 56.400 0.020 0.000 0.871 79 E CB -0.726 28.980 29.700 0.011 0.000 0.806 79 E HN 0.598 nan 8.360 nan 0.000 0.533 80 G N 0.740 109.577 108.800 0.062 0.000 3.393 80 G HA2 0.167 4.127 3.960 -0.000 0.000 0.255 80 G HA3 0.167 4.127 3.960 -0.000 0.000 0.255 80 G C 1.178 176.189 174.900 0.186 0.000 1.097 80 G CA -0.340 44.820 45.100 0.100 0.000 0.780 80 G HN 0.063 nan 8.290 nan 0.000 0.540 81 I N 1.107 121.781 120.570 0.172 0.000 3.228 81 I HA 0.216 4.386 4.170 -0.000 0.000 0.279 81 I C 1.715 178.103 176.117 0.452 0.000 1.221 81 I CA -0.052 61.403 61.300 0.257 0.000 1.458 81 I CB -0.563 37.490 38.000 0.089 0.000 1.105 81 I HN 0.127 nan 8.210 nan 0.000 0.445 82 A N 1.153 124.113 122.820 0.234 0.000 2.304 82 A HA 0.680 4.999 4.320 -0.000 0.000 0.271 82 A C 0.563 177.937 177.584 -0.350 0.000 1.091 82 A CA -0.160 51.923 52.037 0.075 0.000 0.812 82 A CB 0.339 19.323 19.000 -0.027 0.000 1.056 82 A HN 0.258 nan 8.150 nan 0.000 0.489 83 A N 2.038 124.222 122.820 -1.061 0.000 2.466 83 A HA 0.477 4.797 4.320 -0.000 0.000 0.238 83 A C -1.376 175.769 177.584 -0.733 0.000 1.074 83 A CA -0.759 50.237 52.037 -1.734 0.000 0.774 83 A CB -0.470 17.512 19.000 -1.696 0.000 1.015 83 A HN 0.594 nan 8.150 nan 0.000 0.498 84 P HA -0.147 nan 4.420 nan 0.000 0.216 84 P C 0.511 177.689 177.300 -0.204 0.000 1.150 84 P CA 1.587 64.533 63.100 -0.256 0.000 0.837 84 P CB -0.024 31.580 31.700 -0.160 0.000 0.786 85 D N -1.747 118.518 120.400 -0.226 0.000 2.413 85 D HA 0.076 4.716 4.640 -0.000 0.000 0.237 85 D C 1.197 177.396 176.300 -0.169 0.000 1.171 85 D CA 0.496 54.401 54.000 -0.160 0.000 0.839 85 D CB -0.631 40.089 40.800 -0.133 0.000 0.950 85 D HN 0.230 nan 8.370 nan 0.000 0.499 86 G N 1.588 110.267 108.800 -0.201 0.000 2.284 86 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.247 86 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.247 86 G C 0.520 175.322 174.900 -0.163 0.000 1.012 86 G CA 0.069 45.075 45.100 -0.157 0.000 0.618 86 G HN 0.534 nan 8.290 nan 0.000 0.521 87 R N 0.630 121.004 120.500 -0.209 0.000 2.640 87 R HA 0.392 4.732 4.340 -0.000 0.000 0.270 87 R C 0.668 176.876 176.300 -0.153 0.000 1.024 87 R CA -0.059 55.938 56.100 -0.171 0.000 1.085 87 R CB 0.008 30.200 30.300 -0.180 0.000 0.963 87 R HN 0.347 nan 8.270 nan 0.000 0.426 88 L N 3.387 124.592 121.223 -0.030 0.000 2.395 88 L HA 0.184 4.523 4.340 -0.000 0.000 0.269 88 L C 0.946 177.933 176.870 0.196 0.000 1.133 88 L CA -0.549 54.329 54.840 0.064 0.000 0.812 88 L CB 0.789 42.882 42.059 0.056 0.000 1.125 88 L HN 0.589 nan 8.230 nan 0.000 0.452 89 H N 4.360 123.565 119.070 0.224 0.000 2.871 89 H HA 0.039 4.595 4.556 -0.000 0.000 0.355 89 H C -1.717 173.649 175.328 0.064 0.000 1.092 89 H CA -1.310 54.887 56.048 0.248 0.000 1.420 89 H CB 1.602 31.474 29.762 0.182 0.000 1.400 89 H HN 0.349 nan 8.280 nan 0.000 0.604 90 P HA -0.185 nan 4.420 nan 0.000 0.217 90 P C 1.756 179.117 177.300 0.102 0.000 1.148 90 P CA 0.735 63.828 63.100 -0.012 0.000 0.828 90 P CB 0.284 31.881 31.700 -0.172 0.000 0.783 91 V N 0.089 120.159 119.914 0.259 0.000 2.295 91 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 91 V C 2.809 178.947 176.094 0.073 0.000 1.049 91 V CA 1.924 64.288 62.300 0.106 0.000 1.024 91 V CB -1.225 30.582 31.823 -0.026 0.000 0.648 91 V HN 0.128 nan 8.190 nan 0.000 0.447 92 Q N -0.758 119.102 119.800 0.101 0.000 2.061 92 Q HA -0.325 4.015 4.340 -0.000 0.000 0.204 92 Q C 2.326 178.356 176.000 0.050 0.000 0.984 92 Q CA 2.250 58.094 55.803 0.069 0.000 0.846 92 Q CB -0.242 28.551 28.738 0.092 0.000 0.902 92 Q HN 0.583 nan 8.270 nan 0.000 0.421 93 Q N 0.407 120.245 119.800 0.063 0.000 2.084 93 Q HA -0.129 4.210 4.340 -0.000 0.000 0.202 93 Q C 1.866 177.890 176.000 0.040 0.000 0.978 93 Q CA 1.768 57.594 55.803 0.038 0.000 0.844 93 Q CB -0.427 28.336 28.738 0.041 0.000 0.898 93 Q HN 0.369 nan 8.270 nan 0.000 0.426 94 A N 0.296 123.156 122.820 0.065 0.000 1.883 94 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 94 A C 2.080 179.726 177.584 0.103 0.000 1.186 94 A CA 1.951 54.052 52.037 0.107 0.000 0.624 94 A CB -0.628 18.409 19.000 0.061 0.000 0.822 94 A HN 0.470 nan 8.150 nan 0.000 0.444 95 M N -0.698 118.923 119.600 0.035 0.000 2.213 95 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 95 M C 2.126 178.408 176.300 -0.031 0.000 1.062 95 M CA 1.255 56.556 55.300 0.002 0.000 1.105 95 M CB -1.023 31.570 32.600 -0.012 0.000 1.385 95 M HN 0.453 nan 8.290 nan 0.000 0.417 96 I N 0.082 120.626 120.570 -0.044 0.000 2.252 96 I HA -0.283 3.886 4.170 -0.000 0.000 0.245 96 I C 1.774 177.752 176.117 -0.233 0.000 1.102 96 I CA 1.102 62.336 61.300 -0.110 0.000 1.385 96 I CB -0.482 37.475 38.000 -0.073 0.000 1.064 96 I HN 0.201 nan 8.210 nan 0.000 0.414 97 D N -0.244 120.059 120.400 -0.162 0.000 2.224 97 D HA -0.145 4.495 4.640 -0.000 0.000 0.205 97 D C 1.504 177.530 176.300 -0.456 0.000 0.965 97 D CA 1.420 55.254 54.000 -0.277 0.000 0.852 97 D CB -0.214 40.480 40.800 -0.177 0.000 0.947 97 D HN 0.465 nan 8.370 nan 0.000 0.494 98 H N -0.788 118.170 119.070 -0.187 0.000 2.542 98 H HA 0.172 4.727 4.556 -0.001 0.000 0.283 98 H C -0.240 175.095 175.328 0.012 0.000 1.059 98 H CA -0.128 55.888 56.048 -0.054 0.000 1.162 98 H CB -0.064 29.686 29.762 -0.019 0.000 1.539 98 H HN 0.133 nan 8.280 nan 0.000 0.543 99 H N -1.244 117.848 119.070 0.037 0.000 2.826 99 H HA -0.126 4.429 4.556 -0.001 0.000 0.306 99 H C 1.366 176.680 175.328 -0.023 0.000 1.235 99 H CA 0.666 56.712 56.048 -0.002 0.000 1.150 99 H CB -1.533 28.222 29.762 -0.012 0.000 1.409 99 H HN 0.666 nan 8.280 nan 0.000 0.420 100 G N 0.544 109.355 108.800 0.019 0.000 3.279 100 G HA2 0.241 4.201 3.960 -0.000 0.000 0.230 100 G HA3 0.241 4.201 3.960 -0.000 0.000 0.230 100 G C 0.512 175.341 174.900 -0.118 0.000 1.230 100 G CA 0.631 45.691 45.100 -0.066 0.000 0.891 100 G HN 0.561 nan 8.290 nan 0.000 0.518 101 S N -2.235 113.432 115.700 -0.055 0.000 2.556 101 S HA 0.598 5.067 4.470 -0.000 0.000 0.271 101 S C -0.258 174.333 174.600 -0.015 0.000 1.135 101 S CA -0.765 57.403 58.200 -0.054 0.000 0.858 101 S CB 2.418 65.599 63.200 -0.032 0.000 1.114 101 S HN 0.111 nan 8.310 nan 0.000 0.468 102 Q N 0.011 119.801 119.800 -0.016 0.000 2.245 102 Q HA 0.127 4.467 4.340 -0.000 0.000 0.172 102 Q C 2.096 178.105 176.000 0.014 0.000 0.604 102 Q CA 0.723 56.525 55.803 -0.002 0.000 0.812 102 Q CB -0.113 28.612 28.738 -0.022 0.000 1.149 102 Q HN 0.990 nan 8.270 nan 0.000 0.467 103 C N -0.335 118.979 119.300 0.023 0.000 2.495 103 C HA 0.442 4.902 4.460 -0.000 0.000 0.275 103 C C 1.686 176.728 174.990 0.088 0.000 1.392 103 C CA 0.518 59.566 59.018 0.050 0.000 1.766 103 C CB -0.729 27.041 27.740 0.050 0.000 1.933 103 C HN 0.852 nan 8.230 nan 0.000 0.519 104 G N -0.254 108.594 108.800 0.081 0.000 2.184 104 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.264 104 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.264 104 G C 0.413 175.389 174.900 0.127 0.000 0.975 104 G CA 0.547 45.697 45.100 0.083 0.000 0.642 104 G HN 0.586 nan 8.290 nan 0.000 0.536 105 F N 1.348 121.317 119.950 0.032 0.000 2.186 105 F HA -0.013 4.512 4.527 -0.005 0.000 0.299 105 F C 2.762 178.605 175.800 0.073 0.000 1.090 105 F CA 2.289 60.315 58.000 0.044 0.000 1.307 105 F CB -0.195 38.826 39.000 0.036 0.000 1.019 105 F HN 0.602 nan 8.300 nan 0.000 0.489 106 C N -1.587 117.830 119.300 0.194 0.000 2.697 106 C HA 0.222 4.681 4.460 -0.000 0.000 0.267 106 C C 2.222 177.358 174.990 0.243 0.000 1.278 106 C CA 0.446 59.586 59.018 0.204 0.000 1.708 106 C CB -1.734 26.215 27.740 0.349 0.000 1.860 106 C HN 0.348 nan 8.230 nan 0.000 0.589 107 T N 2.737 117.367 114.554 0.126 0.000 2.812 107 T HA -0.010 4.340 4.350 -0.000 0.000 0.264 107 T C -0.394 174.368 174.700 0.103 0.000 1.042 107 T CA 1.959 64.133 62.100 0.124 0.000 1.140 107 T CB -1.125 67.769 68.868 0.044 0.000 0.870 107 T HN 0.405 nan 8.240 nan 0.000 0.445 108 P HA -0.091 nan 4.420 nan 0.000 0.215 108 P C 1.787 179.088 177.300 0.003 0.000 1.157 108 P CA 1.277 64.370 63.100 -0.012 0.000 0.874 108 P CB -0.492 31.161 31.700 -0.079 0.000 0.790 109 G N -1.546 107.250 108.800 -0.007 0.000 2.421 109 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 109 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 109 G C 1.357 176.224 174.900 -0.056 0.000 1.171 109 G CA 0.470 45.542 45.100 -0.047 0.000 0.775 109 G HN 0.160 nan 8.290 nan 0.000 0.543 110 F N 0.740 120.687 119.950 -0.005 0.000 2.069 110 F HA -0.072 4.454 4.527 -0.002 0.000 0.298 110 F C 2.727 178.515 175.800 -0.019 0.000 1.113 110 F CA 0.916 58.920 58.000 0.006 0.000 1.214 110 F CB -0.113 38.897 39.000 0.017 0.000 0.978 110 F HN -0.001 nan 8.300 nan 0.000 0.474 111 I N -0.360 120.304 120.570 0.158 0.000 2.151 111 I HA -0.272 3.897 4.170 -0.000 0.000 0.243 111 I C 2.426 178.531 176.117 -0.020 0.000 1.080 111 I CA 1.307 62.634 61.300 0.046 0.000 1.339 111 I CB -1.359 36.653 38.000 0.021 0.000 1.039 111 I HN -0.009 nan 8.210 nan 0.000 0.409 112 V N 0.249 120.152 119.914 -0.019 0.000 2.343 112 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 112 V C 2.616 178.684 176.094 -0.042 0.000 1.051 112 V CA 1.897 64.171 62.300 -0.042 0.000 1.036 112 V CB -0.638 31.163 31.823 -0.037 0.000 0.654 112 V HN 0.360 nan 8.190 nan 0.000 0.451 113 S N -0.758 114.921 115.700 -0.036 0.000 2.382 113 S HA -0.138 4.331 4.470 -0.000 0.000 0.228 113 S C 1.915 176.529 174.600 0.023 0.000 1.027 113 S CA 1.702 59.885 58.200 -0.027 0.000 0.991 113 S CB -0.257 62.897 63.200 -0.077 0.000 0.823 113 S HN 0.482 nan 8.310 nan 0.000 0.469 114 M N 0.535 120.155 119.600 0.034 0.000 2.193 114 M HA 0.021 4.501 4.480 -0.000 0.000 0.265 114 M C 2.497 178.811 176.300 0.023 0.000 1.071 114 M CA 1.144 56.482 55.300 0.064 0.000 1.140 114 M CB -0.462 32.171 32.600 0.056 0.000 1.369 114 M HN 0.364 nan 8.290 nan 0.000 0.423 115 A N 0.708 123.452 122.820 -0.126 0.000 1.883 115 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 115 A C 2.357 179.922 177.584 -0.031 0.000 1.186 115 A CA 2.104 53.985 52.037 -0.259 0.000 0.624 115 A CB -1.028 17.725 19.000 -0.412 0.000 0.822 115 A HN 0.494 nan 8.150 nan 0.000 0.444 116 A N -0.216 122.594 122.820 -0.017 0.000 1.908 116 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 116 A C 2.512 180.122 177.584 0.042 0.000 1.181 116 A CA 2.252 54.293 52.037 0.007 0.000 0.627 116 A CB -1.046 17.949 19.000 -0.008 0.000 0.818 116 A HN 1.132 nan 8.150 nan 0.000 0.445 117 A N -1.692 121.173 122.820 0.075 0.000 1.933 117 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 117 A C 2.141 179.794 177.584 0.115 0.000 1.175 117 A CA 1.679 53.774 52.037 0.097 0.000 0.628 117 A CB -0.867 18.235 19.000 0.170 0.000 0.814 117 A HN 0.731 nan 8.150 nan 0.000 0.444 118 H N -0.454 118.657 119.070 0.068 0.000 2.326 118 H HA -0.144 4.412 4.556 0.000 0.000 0.301 118 H C 1.894 177.248 175.328 0.044 0.000 1.081 118 H CA 1.955 58.056 56.048 0.089 0.000 1.334 118 H CB -0.213 29.646 29.762 0.162 0.000 1.385 118 H HN 0.540 nan 8.280 nan 0.000 0.504 119 D N 0.178 120.677 120.400 0.165 0.000 2.149 119 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 119 D C 1.507 177.805 176.300 -0.003 0.000 1.001 119 D CA 1.336 55.374 54.000 0.064 0.000 0.849 119 D CB 0.035 40.854 40.800 0.031 0.000 0.939 119 D HN 0.242 nan 8.370 nan 0.000 0.449 120 R N -0.465 120.027 120.500 -0.012 0.000 2.586 120 R HA 0.100 4.439 4.340 -0.000 0.000 0.336 120 R C -0.150 176.114 176.300 -0.059 0.000 1.060 120 R CA 0.272 56.352 56.100 -0.035 0.000 1.079 120 R CB 0.422 30.707 30.300 -0.026 0.000 1.317 120 R HN 0.066 nan 8.270 nan 0.000 0.568 121 D N 1.307 121.651 120.400 -0.093 0.000 2.882 121 D HA -0.184 4.456 4.640 -0.000 0.000 0.229 121 D C -0.622 175.618 176.300 -0.100 0.000 1.167 121 D CA 0.802 54.729 54.000 -0.122 0.000 0.759 121 D CB -0.093 40.641 40.800 -0.110 0.000 1.088 121 D HN 0.056 nan 8.370 nan 0.000 0.425 122 R N 0.205 120.656 120.500 -0.082 0.000 2.390 122 R HA 0.340 4.680 4.340 -0.000 0.000 0.291 122 R C 1.120 177.285 176.300 -0.225 0.000 1.070 122 R CA -0.092 55.937 56.100 -0.117 0.000 1.014 122 R CB 0.906 31.158 30.300 -0.079 0.000 1.007 122 R HN 0.277 nan 8.270 nan 0.000 0.466 123 K N 0.630 120.805 120.400 -0.375 0.000 2.477 123 K HA 0.031 4.351 4.320 -0.000 0.000 0.208 123 K C -0.361 175.675 176.600 -0.940 0.000 1.117 123 K CA -0.036 55.782 56.287 -0.782 0.000 1.039 123 K CB 0.809 33.063 32.500 -0.410 0.000 0.937 123 K HN 0.525 nan 8.250 nan 0.000 0.570 124 D N 1.061 121.159 120.400 -0.504 0.000 2.551 124 D HA -0.024 4.615 4.640 -0.000 0.000 0.223 124 D C 0.368 176.551 176.300 -0.195 0.000 1.144 124 D CA -0.228 53.597 54.000 -0.293 0.000 1.025 124 D CB -0.247 40.461 40.800 -0.154 0.000 1.085 124 D HN 0.180 nan 8.370 nan 0.000 0.506 125 Y N 0.487 120.792 120.300 0.007 0.000 2.242 125 Y HA -0.155 4.395 4.550 0.000 0.000 0.291 125 Y C 1.916 177.826 175.900 0.017 0.000 1.137 125 Y CA 0.540 58.654 58.100 0.023 0.000 1.181 125 Y CB 0.091 38.575 38.460 0.040 0.000 0.989 125 Y HN 0.186 nan 8.280 nan 0.000 0.527 126 D N 0.144 120.629 120.400 0.141 0.000 2.182 126 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 126 D C 1.382 177.701 176.300 0.031 0.000 0.986 126 D CA 1.397 55.434 54.000 0.063 0.000 0.847 126 D CB -0.182 40.634 40.800 0.025 0.000 0.942 126 D HN 0.446 nan 8.370 nan 0.000 0.467 127 D N -0.401 120.013 120.400 0.024 0.000 2.197 127 D HA -0.043 4.597 4.640 -0.000 0.000 0.212 127 D C 2.234 178.544 176.300 0.015 0.000 0.963 127 D CA -0.010 53.996 54.000 0.010 0.000 0.864 127 D CB -0.083 40.713 40.800 -0.007 0.000 1.009 127 D HN 0.059 nan 8.370 nan 0.000 0.479 128 L N 0.829 122.069 121.223 0.028 0.000 2.043 128 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 128 L C 2.219 179.103 176.870 0.024 0.000 1.075 128 L CA 1.411 56.273 54.840 0.037 0.000 0.752 128 L CB -0.961 41.151 42.059 0.087 0.000 0.891 128 L HN 0.075 nan 8.230 nan 0.000 0.432 129 L N -1.705 119.548 121.223 0.050 0.000 2.628 129 L HA 0.187 4.527 4.340 -0.000 0.000 0.229 129 L C 2.295 179.140 176.870 -0.043 0.000 1.137 129 L CA 0.215 55.056 54.840 0.001 0.000 0.909 129 L CB -0.518 41.627 42.059 0.143 0.000 1.137 129 L HN 0.112 nan 8.230 nan 0.000 0.470 130 A N 0.925 123.729 122.820 -0.026 0.000 1.948 130 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 130 A C 2.097 179.661 177.584 -0.034 0.000 1.177 130 A CA 1.988 54.006 52.037 -0.031 0.000 0.636 130 A CB -0.810 18.189 19.000 -0.001 0.000 0.815 130 A HN 0.444 nan 8.150 nan 0.000 0.449 131 G N -1.141 107.630 108.800 -0.049 0.000 3.371 131 G HA2 0.268 4.228 3.960 -0.000 0.000 0.248 131 G HA3 0.268 4.228 3.960 -0.000 0.000 0.248 131 G C -0.033 174.805 174.900 -0.102 0.000 1.161 131 G CA -0.259 44.813 45.100 -0.046 0.000 0.796 131 G HN 0.530 nan 8.290 nan 0.000 0.539 132 N N 0.609 119.196 118.700 -0.187 0.000 2.621 132 N HA 0.420 5.160 4.740 -0.000 0.000 0.237 132 N C -0.454 175.052 175.510 -0.007 0.000 0.997 132 N CA -0.396 52.424 53.050 -0.383 0.000 0.918 132 N CB 1.703 39.455 38.487 -1.225 0.000 1.122 132 N HN 0.031 nan 8.380 nan 0.000 0.510 133 L N 1.297 122.617 121.223 0.161 0.000 2.397 133 L HA 0.434 4.774 4.340 -0.000 0.000 0.271 133 L C -0.080 177.064 176.870 0.457 0.000 1.148 133 L CA -0.500 54.553 54.840 0.356 0.000 0.825 133 L CB 0.849 43.042 42.059 0.223 0.000 1.117 133 L HN 0.523 nan 8.230 nan 0.000 0.456 134 C N 3.420 122.956 119.300 0.393 0.000 2.446 134 C HA 0.431 4.891 4.460 -0.000 0.000 0.329 134 C C 0.952 175.883 174.990 -0.098 0.000 1.166 134 C CA -0.742 58.322 59.018 0.077 0.000 1.341 134 C CB 1.475 29.108 27.740 -0.178 0.000 1.970 134 C HN 0.962 nan 8.230 nan 0.000 0.452 135 R N 2.545 123.031 120.500 -0.022 0.000 2.276 135 R HA 0.212 4.552 4.340 -0.000 0.000 0.196 135 R C 1.344 177.597 176.300 -0.077 0.000 0.961 135 R CA 1.692 57.773 56.100 -0.031 0.000 1.024 135 R CB -0.607 29.700 30.300 0.012 0.000 0.940 135 R HN 0.897 nan 8.270 nan 0.000 0.480 136 C N -2.239 116.995 119.300 -0.111 0.000 2.487 136 C HA 0.197 4.657 4.460 -0.000 0.000 0.311 136 C C 2.312 177.220 174.990 -0.138 0.000 1.367 136 C CA 0.520 59.479 59.018 -0.098 0.000 1.865 136 C CB -0.163 27.539 27.740 -0.064 0.000 2.277 136 C HN 0.576 nan 8.230 nan 0.000 0.521 137 T N -1.583 112.836 114.554 -0.225 0.000 2.978 137 T HA 0.306 4.656 4.350 -0.000 0.000 0.262 137 T C 1.739 176.336 174.700 -0.172 0.000 1.063 137 T CA 1.632 63.611 62.100 -0.201 0.000 1.140 137 T CB -0.453 68.266 68.868 -0.248 0.000 0.886 137 T HN 1.121 nan 8.240 nan 0.000 0.470 138 G N 0.366 109.018 108.800 -0.245 0.000 2.157 138 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.248 138 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.248 138 G C 0.601 175.516 174.900 0.024 0.000 0.979 138 G CA 0.339 45.386 45.100 -0.088 0.000 0.650 138 G HN 0.623 nan 8.290 nan 0.000 0.529 139 Y N -2.535 117.751 120.300 -0.025 0.000 3.300 139 Y HA -0.404 4.146 4.550 0.000 0.000 0.453 139 Y C 2.796 178.672 175.900 -0.040 0.000 1.180 139 Y CA 2.655 60.735 58.100 -0.035 0.000 2.522 139 Y CB -1.836 36.650 38.460 0.044 0.000 0.854 139 Y HN 1.215 nan 8.280 nan 0.000 0.511 140 A N 0.307 123.194 122.820 0.112 0.000 1.892 140 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 140 A C 0.094 177.692 177.584 0.024 0.000 1.188 140 A CA 2.302 54.378 52.037 0.065 0.000 0.631 140 A CB -1.750 17.284 19.000 0.057 0.000 0.822 140 A HN 0.506 nan 8.150 nan 0.000 0.447 141 P HA -0.161 nan 4.420 nan 0.000 0.216 141 P C 1.517 178.790 177.300 -0.046 0.000 1.150 141 P CA 1.238 64.347 63.100 0.015 0.000 0.837 141 P CB -0.242 31.470 31.700 0.019 0.000 0.786 142 I N -0.675 119.840 120.570 -0.092 0.000 2.252 142 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 142 I C 2.739 178.777 176.117 -0.132 0.000 1.102 142 I CA 0.938 62.154 61.300 -0.140 0.000 1.385 142 I CB -0.656 37.200 38.000 -0.240 0.000 1.064 142 I HN -0.107 nan 8.210 nan 0.000 0.414 143 L N 0.925 122.100 121.223 -0.079 0.000 2.042 143 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 143 L C 2.829 179.584 176.870 -0.191 0.000 1.076 143 L CA 1.779 56.547 54.840 -0.119 0.000 0.749 143 L CB -0.354 41.699 42.059 -0.011 0.000 0.893 143 L HN 0.260 nan 8.230 nan 0.000 0.432 144 R N -0.552 119.843 120.500 -0.176 0.000 2.081 144 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 144 R C 2.320 178.286 176.300 -0.557 0.000 1.131 144 R CA 1.288 57.202 56.100 -0.310 0.000 0.960 144 R CB -0.433 29.719 30.300 -0.247 0.000 0.856 144 R HN 0.426 nan 8.270 nan 0.000 0.436 145 A N 1.463 124.024 122.820 -0.431 0.000 1.877 145 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 145 A C 2.414 179.848 177.584 -0.250 0.000 1.186 145 A CA 1.767 53.609 52.037 -0.325 0.000 0.620 145 A CB -0.777 18.139 19.000 -0.141 0.000 0.822 145 A HN 0.396 nan 8.150 nan 0.000 0.443 146 A N -0.278 122.351 122.820 -0.318 0.000 1.883 146 A HA -0.207 4.112 4.320 -0.000 0.000 0.217 146 A C 1.938 179.357 177.584 -0.275 0.000 1.186 146 A CA 1.782 53.554 52.037 -0.442 0.000 0.624 146 A CB -0.603 17.723 19.000 -1.123 0.000 0.822 146 A HN 0.646 nan 8.150 nan 0.000 0.444 147 E N -0.500 119.554 120.200 -0.243 0.000 2.106 147 E HA -0.067 4.282 4.350 -0.000 0.000 0.192 147 E C 2.255 178.849 176.600 -0.011 0.000 0.984 147 E CA 0.859 57.239 56.400 -0.032 0.000 0.806 147 E CB -0.234 29.452 29.700 -0.023 0.000 0.750 147 E HN 0.632 nan 8.360 nan 0.000 0.458 148 A N 1.284 124.052 122.820 -0.086 0.000 1.929 148 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 148 A C 2.357 179.974 177.584 0.056 0.000 1.176 148 A CA 1.266 53.297 52.037 -0.010 0.000 0.628 148 A CB -0.423 18.564 19.000 -0.022 0.000 0.816 148 A HN 0.271 nan 8.150 nan 0.000 0.444 149 A N 0.018 122.872 122.820 0.056 0.000 1.972 149 A HA 0.170 4.490 4.320 -0.000 0.000 0.219 149 A C 2.412 180.163 177.584 0.279 0.000 1.169 149 A CA 1.852 53.974 52.037 0.142 0.000 0.635 149 A CB -0.856 18.224 19.000 0.132 0.000 0.810 149 A HN 1.020 nan 8.150 nan 0.000 0.446 150 A N -0.325 122.623 122.820 0.215 0.000 1.972 150 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 150 A C 2.376 180.021 177.584 0.101 0.000 1.169 150 A CA 1.829 53.960 52.037 0.157 0.000 0.635 150 A CB -1.356 17.734 19.000 0.150 0.000 0.810 150 A HN 0.733 nan 8.150 nan 0.000 0.446 151 G N -0.014 108.848 108.800 0.104 0.000 2.476 151 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 151 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 151 G C 0.650 175.601 174.900 0.085 0.000 1.164 151 G CA 0.702 45.848 45.100 0.077 0.000 0.768 151 G HN 0.503 nan 8.290 nan 0.000 0.560 152 E N 1.564 121.845 120.200 0.136 0.000 2.398 152 E HA 0.183 4.532 4.350 -0.000 0.000 0.263 152 E C -1.972 174.719 176.600 0.152 0.000 1.046 152 E CA -1.787 54.690 56.400 0.128 0.000 0.908 152 E CB 0.644 30.409 29.700 0.108 0.000 0.963 152 E HN 0.204 nan 8.360 nan 0.000 0.431 153 P HA 0.208 nan 4.420 nan 0.000 0.274 153 P C -2.478 174.878 177.300 0.094 0.000 1.231 153 P CA -1.330 61.806 63.100 0.059 0.000 0.790 153 P CB -0.415 31.300 31.700 0.025 0.000 0.951 154 P HA 0.114 nan 4.420 nan 0.000 0.269 154 P C -0.388 176.815 177.300 -0.161 0.000 1.209 154 P CA -0.020 63.111 63.100 0.052 0.000 0.776 154 P CB 0.144 31.842 31.700 -0.002 0.000 0.876 155 A N 2.445 125.018 122.820 -0.413 0.000 2.484 155 A HA 0.107 4.427 4.320 -0.000 0.000 0.268 155 A C 1.042 178.252 177.584 -0.624 0.000 1.114 155 A CA -0.148 51.346 52.037 -0.905 0.000 0.780 155 A CB -0.299 17.666 19.000 -1.724 0.000 1.061 155 A HN 0.638 nan 8.150 nan 0.000 0.505 156 D N 2.139 122.342 120.400 -0.329 0.000 2.234 156 D HA -0.192 4.448 4.640 -0.000 0.000 0.205 156 D C 1.354 177.633 176.300 -0.035 0.000 0.962 156 D CA 1.255 55.191 54.000 -0.108 0.000 0.855 156 D CB -0.662 40.151 40.800 0.021 0.000 0.951 156 D HN 0.830 nan 8.370 nan 0.000 0.500 157 W N 1.249 122.565 121.300 0.026 0.000 2.392 157 W HA 0.050 4.710 4.660 0.000 0.000 0.279 157 W C 1.464 178.008 176.519 0.041 0.000 1.225 157 W CA 0.339 57.701 57.345 0.029 0.000 1.233 157 W CB -0.715 28.759 29.460 0.024 0.000 1.122 157 W HN -0.055 nan 8.180 nan 0.000 0.561 158 L N 0.541 121.553 121.223 -0.351 0.000 2.127 158 L HA -0.073 4.267 4.340 -0.000 0.000 0.203 158 L C 2.956 179.781 176.870 -0.075 0.000 1.080 158 L CA 1.284 56.017 54.840 -0.178 0.000 0.768 158 L CB -1.038 40.854 42.059 -0.278 0.000 0.924 158 L HN 0.032 nan 8.230 nan 0.000 0.444 159 Q N 0.217 119.956 119.800 -0.101 0.000 2.112 159 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 159 Q C 2.409 178.414 176.000 0.009 0.000 0.987 159 Q CA 1.719 57.499 55.803 -0.038 0.000 0.858 159 Q CB -0.386 28.325 28.738 -0.046 0.000 0.905 159 Q HN 0.552 nan 8.270 nan 0.000 0.420 160 A N 1.568 124.408 122.820 0.032 0.000 2.009 160 A HA -0.288 4.032 4.320 -0.000 0.000 0.222 160 A C 1.440 179.068 177.584 0.074 0.000 1.175 160 A CA 2.074 54.150 52.037 0.066 0.000 0.651 160 A CB -0.602 18.460 19.000 0.102 0.000 0.815 160 A HN 0.307 nan 8.150 nan 0.000 0.459 161 D N -0.304 120.136 120.400 0.068 0.000 2.310 161 D HA 0.063 4.703 4.640 -0.000 0.000 0.212 161 D C 2.063 178.429 176.300 0.110 0.000 0.965 161 D CA 1.003 55.052 54.000 0.081 0.000 0.879 161 D CB -0.363 40.468 40.800 0.052 0.000 0.921 161 D HN 0.497 nan 8.370 nan 0.000 0.510 162 A N 1.157 124.023 122.820 0.077 0.000 1.948 162 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 162 A C 2.338 179.973 177.584 0.086 0.000 1.177 162 A CA 2.085 54.164 52.037 0.071 0.000 0.636 162 A CB -0.711 18.312 19.000 0.039 0.000 0.815 162 A HN 0.253 nan 8.150 nan 0.000 0.449 163 A N -1.088 121.787 122.820 0.092 0.000 1.986 163 A HA 0.014 4.334 4.320 -0.000 0.000 0.220 163 A C 1.021 178.670 177.584 0.108 0.000 1.171 163 A CA 0.904 52.992 52.037 0.085 0.000 0.640 163 A CB -0.664 18.387 19.000 0.086 0.000 0.811 163 A HN 0.623 nan 8.150 nan 0.000 0.451 164 F N 0.164 120.120 119.950 0.010 0.000 2.553 164 F HA 0.300 4.827 4.527 0.001 0.000 0.356 164 F C 1.684 177.484 175.800 0.000 0.000 1.142 164 F CA 1.244 59.248 58.000 0.007 0.000 1.322 164 F CB 0.276 39.286 39.000 0.016 0.000 1.126 164 F HN 0.257 nan 8.300 nan 0.000 0.599 165 T N 2.911 116.803 114.554 -1.105 0.000 9.351 165 T HA -0.278 4.072 4.350 -0.000 0.000 0.379 165 T C 0.493 174.995 174.700 -0.331 0.000 1.718 165 T CA 1.618 63.247 62.100 -0.785 0.000 2.622 165 T CB -1.390 67.053 68.868 -0.709 0.000 2.809 165 T HN 0.488 nan 8.240 nan 0.000 1.195 180 A N 0.191 123.081 122.820 0.118 0.000 2.540 180 A HA 0.597 4.917 4.320 -0.000 0.000 0.297 180 A C -1.808 175.825 177.584 0.082 0.000 1.056 180 A CA -0.482 51.631 52.037 0.127 0.000 0.700 180 A CB 0.860 20.027 19.000 0.278 0.000 1.280 180 A HN 0.047 nan 8.150 nan 0.000 0.398 181 F N 2.280 122.070 119.950 -0.267 0.000 2.427 181 F HA 0.659 5.185 4.527 -0.000 0.000 0.352 181 F C -0.762 174.847 175.800 -0.320 0.000 1.100 181 F CA -0.970 56.747 58.000 -0.473 0.000 1.191 181 F CB 0.942 39.188 39.000 -1.257 0.000 1.128 181 F HN 0.285 nan 8.300 nan 0.000 0.533 182 L N 8.808 129.532 121.223 -0.832 0.000 2.502 182 L HA 0.376 4.716 4.340 -0.000 0.000 0.247 182 L C -2.205 174.137 176.870 -0.881 0.000 1.180 182 L CA -1.626 52.814 54.840 -0.666 0.000 0.956 182 L CB 0.636 42.532 42.059 -0.272 0.000 1.282 182 L HN 0.455 nan 8.230 nan 0.000 0.470 183 P HA 0.085 nan 4.420 nan 0.000 0.268 183 P C -0.112 176.995 177.300 -0.322 0.000 1.205 183 P CA -0.045 62.584 63.100 -0.785 0.000 0.771 183 P CB 1.337 32.688 31.700 -0.581 0.000 0.858 184 E N 0.551 120.648 120.200 -0.172 0.000 2.364 184 E HA 0.047 4.397 4.350 -0.000 0.000 0.196 184 E C 0.827 177.396 176.600 -0.051 0.000 0.990 184 E CA 0.898 57.242 56.400 -0.094 0.000 0.886 184 E CB 0.139 29.800 29.700 -0.064 0.000 0.866 184 E HN 0.630 nan 8.360 nan 0.000 0.493 185 T N -3.102 111.436 114.554 -0.027 0.000 2.883 185 T HA 0.364 4.714 4.350 -0.000 0.000 0.301 185 T C 0.963 175.676 174.700 0.022 0.000 1.158 185 T CA -0.548 61.555 62.100 0.004 0.000 1.007 185 T CB 1.833 70.719 68.868 0.029 0.000 1.186 185 T HN -0.275 nan 8.240 nan 0.000 0.499 186 S N 0.789 116.514 115.700 0.042 0.000 2.374 186 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 186 S C 1.494 176.181 174.600 0.146 0.000 1.037 186 S CA 1.825 60.079 58.200 0.089 0.000 1.024 186 S CB -0.627 62.655 63.200 0.137 0.000 0.861 186 S HN 0.813 nan 8.310 nan 0.000 0.456 187 D N 1.751 122.229 120.400 0.131 0.000 2.087 187 D HA -0.073 4.567 4.640 -0.000 0.000 0.192 187 D C 2.263 178.670 176.300 0.178 0.000 0.993 187 D CA 1.435 55.523 54.000 0.148 0.000 0.828 187 D CB -0.805 40.060 40.800 0.109 0.000 0.968 187 D HN 0.361 nan 8.370 nan 0.000 0.448 188 A N 0.839 123.762 122.820 0.172 0.000 1.884 188 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 188 A C 2.210 180.019 177.584 0.376 0.000 1.197 188 A CA 1.899 54.094 52.037 0.263 0.000 0.637 188 A CB -1.018 18.134 19.000 0.255 0.000 0.827 188 A HN 0.282 nan 8.150 nan 0.000 0.450 189 L N -0.278 121.115 121.223 0.284 0.000 1.989 189 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 189 L C 2.685 179.736 176.870 0.301 0.000 1.071 189 L CA 2.577 57.582 54.840 0.275 0.000 0.749 189 L CB -0.982 41.018 42.059 -0.098 0.000 0.890 189 L HN 0.365 nan 8.230 nan 0.000 0.431 190 A N -0.756 122.233 122.820 0.282 0.000 1.986 190 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 190 A C 1.937 179.725 177.584 0.340 0.000 1.171 190 A CA 2.037 54.351 52.037 0.460 0.000 0.640 190 A CB -0.881 18.383 19.000 0.441 0.000 0.811 190 A HN 0.625 nan 8.150 nan 0.000 0.451 191 D N -1.696 118.864 120.400 0.267 0.000 2.091 191 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 191 D C 1.622 178.030 176.300 0.180 0.000 0.980 191 D CA 1.200 55.310 54.000 0.184 0.000 0.831 191 D CB -0.544 40.347 40.800 0.153 0.000 0.987 191 D HN 0.757 nan 8.370 nan 0.000 0.460 192 W N 0.443 121.769 121.300 0.043 0.000 2.381 192 W HA -0.230 4.430 4.660 -0.000 0.000 0.301 192 W C 2.172 178.786 176.519 0.158 0.000 1.205 192 W CA 0.914 58.234 57.345 -0.042 0.000 1.285 192 W CB -0.374 28.825 29.460 -0.435 0.000 1.133 192 W HN -0.062 nan 8.180 nan 0.000 0.521 193 Y N 0.243 120.730 120.300 0.311 0.000 2.373 193 Y HA -0.128 4.422 4.550 -0.000 0.000 0.293 193 Y C 2.141 178.053 175.900 0.019 0.000 1.129 193 Y CA 1.431 59.644 58.100 0.189 0.000 1.226 193 Y CB -0.940 37.721 38.460 0.335 0.000 1.000 193 Y HN -0.015 nan 8.280 nan 0.000 0.549 194 L N 0.118 121.358 121.223 0.029 0.000 2.083 194 L HA -0.093 4.246 4.340 -0.000 0.000 0.209 194 L C 2.351 179.074 176.870 -0.245 0.000 1.083 194 L CA 2.042 56.818 54.840 -0.107 0.000 0.752 194 L CB -0.919 41.131 42.059 -0.015 0.000 0.899 194 L HN 0.207 nan 8.230 nan 0.000 0.433 195 A N -2.562 120.044 122.820 -0.357 0.000 2.072 195 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 195 A C 0.550 177.561 177.584 -0.956 0.000 1.156 195 A CA 0.619 52.272 52.037 -0.640 0.000 0.701 195 A CB -0.356 18.188 19.000 -0.761 0.000 0.816 195 A HN 0.560 nan 8.150 nan 0.000 0.458 196 H N -0.938 117.837 119.070 -0.492 0.000 2.439 196 H HA 0.179 4.735 4.556 0.000 0.000 0.228 196 H C -2.210 172.932 175.328 -0.310 0.000 1.423 196 H CA -1.359 54.390 56.048 -0.498 0.000 1.386 196 H CB 0.644 29.820 29.762 -0.977 0.000 1.641 196 H HN 0.311 nan 8.280 nan 0.000 0.508 197 P HA -0.160 nan 4.420 nan 0.000 0.218 197 P C 1.310 178.585 177.300 -0.042 0.000 1.149 197 P CA 1.135 64.019 63.100 -0.359 0.000 0.817 197 P CB 0.432 31.966 31.700 -0.276 0.000 0.785 198 E N 0.428 120.641 120.200 0.023 0.000 2.512 198 E HA 0.060 4.410 4.350 -0.000 0.000 0.195 198 E C 0.462 177.167 176.600 0.174 0.000 1.083 198 E CA -0.105 56.348 56.400 0.089 0.000 0.873 198 E CB -0.749 28.978 29.700 0.045 0.000 0.897 198 E HN 0.068 nan 8.360 nan 0.000 0.514 199 A N 0.929 123.918 122.820 0.282 0.000 2.371 199 A HA 0.336 4.656 4.320 -0.000 0.000 0.257 199 A C 0.035 177.808 177.584 0.315 0.000 1.089 199 A CA -0.277 51.960 52.037 0.334 0.000 0.794 199 A CB 0.317 19.594 19.000 0.462 0.000 1.029 199 A HN 0.139 nan 8.150 nan 0.000 0.488 200 T N 3.771 118.453 114.554 0.213 0.000 2.794 200 T HA 0.425 4.775 4.350 -0.000 0.000 0.304 200 T C 0.063 174.756 174.700 -0.012 0.000 0.973 200 T CA 0.034 62.214 62.100 0.132 0.000 0.972 200 T CB -0.465 68.481 68.868 0.131 0.000 0.952 200 T HN 0.416 nan 8.240 nan 0.000 0.509 201 L N 4.116 125.295 121.223 -0.073 0.000 2.380 201 L HA 0.507 4.846 4.340 -0.000 0.000 0.273 201 L C 0.110 176.843 176.870 -0.229 0.000 1.138 201 L CA -0.416 54.300 54.840 -0.208 0.000 0.832 201 L CB 0.313 42.207 42.059 -0.275 0.000 1.124 201 L HN 0.497 nan 8.230 nan 0.000 0.454 202 I N 2.018 122.385 120.570 -0.338 0.000 2.439 202 I HA 0.391 4.560 4.170 -0.000 0.000 0.285 202 I C 0.498 176.516 176.117 -0.165 0.000 1.021 202 I CA -0.188 60.937 61.300 -0.292 0.000 1.091 202 I CB 1.911 39.648 38.000 -0.439 0.000 1.242 202 I HN 0.832 nan 8.210 nan 0.000 0.439 203 A N 4.894 127.648 122.820 -0.110 0.000 2.901 203 A HA 0.380 4.700 4.320 -0.000 0.000 0.212 203 A C 1.904 179.456 177.584 -0.054 0.000 2.026 203 A CA 0.980 52.971 52.037 -0.077 0.000 0.806 203 A CB -1.216 17.744 19.000 -0.068 0.000 1.353 203 A HN 0.728 nan 8.150 nan 0.000 0.496 204 G N -1.526 107.239 108.800 -0.058 0.000 2.421 204 G HA2 0.315 4.274 3.960 -0.000 0.000 0.217 204 G HA3 0.315 4.274 3.960 -0.000 0.000 0.217 204 G C 1.250 176.118 174.900 -0.053 0.000 1.143 204 G CA 0.919 45.986 45.100 -0.055 0.000 0.784 204 G HN 1.974 nan 8.290 nan 0.000 0.541 205 G N -0.152 108.602 108.800 -0.078 0.000 2.249 205 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.273 205 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.273 205 G C 1.083 175.909 174.900 -0.122 0.000 1.036 205 G CA 1.588 46.612 45.100 -0.126 0.000 0.824 205 G HN 1.223 nan 8.290 nan 0.000 0.504 206 T N -4.379 110.126 114.554 -0.083 0.000 3.057 206 T HA 0.172 4.521 4.350 -0.000 0.000 0.254 206 T C 1.456 176.121 174.700 -0.058 0.000 1.094 206 T CA 1.347 63.420 62.100 -0.046 0.000 1.088 206 T CB 0.374 69.250 68.868 0.013 0.000 0.934 206 T HN 0.152 nan 8.240 nan 0.000 0.497 207 D N 1.273 121.612 120.400 -0.102 0.000 2.290 207 D HA 0.112 4.752 4.640 -0.000 0.000 0.224 207 D C 2.383 178.433 176.300 -0.417 0.000 0.967 207 D CA 0.601 54.536 54.000 -0.108 0.000 0.893 207 D CB -0.188 40.616 40.800 0.007 0.000 1.037 207 D HN 0.216 nan 8.370 nan 0.000 0.477 208 V N 2.103 121.585 119.914 -0.720 0.000 2.287 208 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 208 V C 2.557 178.133 176.094 -0.862 0.000 1.053 208 V CA 2.171 63.607 62.300 -1.440 0.000 1.027 208 V CB -0.877 30.330 31.823 -1.026 0.000 0.646 208 V HN 0.225 nan 8.190 nan 0.000 0.447 209 S N 0.132 115.594 115.700 -0.397 0.000 2.442 209 S HA -0.077 4.393 4.470 -0.000 0.000 0.236 209 S C 1.827 176.376 174.600 -0.085 0.000 1.007 209 S CA 1.217 59.311 58.200 -0.176 0.000 0.965 209 S CB -0.614 62.531 63.200 -0.091 0.000 0.773 209 S HN 0.552 nan 8.310 nan 0.000 0.504 210 L N -0.612 120.557 121.223 -0.091 0.000 2.376 210 L HA 0.014 4.354 4.340 -0.000 0.000 0.219 210 L C 2.310 179.315 176.870 0.226 0.000 1.133 210 L CA 0.606 55.484 54.840 0.063 0.000 0.816 210 L CB -0.632 41.479 42.059 0.087 0.000 0.933 210 L HN 0.416 nan 8.230 nan 0.000 0.449 211 W N -0.370 120.951 121.300 0.035 0.000 2.388 211 W HA -0.092 4.568 4.660 -0.001 0.000 0.294 211 W C 2.510 179.050 176.519 0.035 0.000 1.212 211 W CA 0.863 58.228 57.345 0.033 0.000 1.271 211 W CB -1.347 28.131 29.460 0.031 0.000 1.126 211 W HN 0.060 nan 8.180 nan 0.000 0.535 212 V N 1.039 121.091 119.914 0.230 0.000 2.346 212 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 212 V C 2.333 178.493 176.094 0.110 0.000 1.037 212 V CA 3.212 65.599 62.300 0.146 0.000 1.029 212 V CB -0.821 31.064 31.823 0.103 0.000 0.663 212 V HN 0.219 nan 8.190 nan 0.000 0.454 213 T N -1.654 112.954 114.554 0.091 0.000 2.668 213 T HA -0.123 4.226 4.350 -0.000 0.000 0.262 213 T C 2.031 176.780 174.700 0.082 0.000 1.045 213 T CA 1.464 63.609 62.100 0.075 0.000 1.152 213 T CB -0.408 68.495 68.868 0.059 0.000 0.864 213 T HN 0.409 nan 8.240 nan 0.000 0.419 214 K N 1.468 121.926 120.400 0.096 0.000 2.168 214 K HA 0.431 4.750 4.320 -0.000 0.000 0.201 214 K C 2.585 179.240 176.600 0.091 0.000 1.049 214 K CA 1.079 57.419 56.287 0.088 0.000 0.974 214 K CB -0.815 31.738 32.500 0.087 0.000 0.792 214 K HN 0.481 nan 8.250 nan 0.000 0.463 215 A N 1.149 124.040 122.820 0.119 0.000 2.206 215 A HA 0.082 4.402 4.320 -0.000 0.000 0.211 215 A C 0.741 178.380 177.584 0.091 0.000 1.158 215 A CA 0.101 52.199 52.037 0.100 0.000 0.761 215 A CB -0.565 18.502 19.000 0.112 0.000 0.801 215 A HN 0.381 nan 8.150 nan 0.000 0.473 216 L N -1.004 120.278 121.223 0.099 0.000 3.762 216 L HA -0.236 4.104 4.340 -0.000 0.000 0.460 216 L C 0.545 177.469 176.870 0.090 0.000 1.255 216 L CA 0.192 55.084 54.840 0.086 0.000 0.783 216 L CB -1.458 40.639 42.059 0.065 0.000 1.600 216 L HN 0.535 nan 8.230 nan 0.000 0.862 217 R N 0.324 120.897 120.500 0.122 0.000 2.573 217 R HA 0.412 4.752 4.340 -0.000 0.000 0.272 217 R C -0.052 176.322 176.300 0.123 0.000 1.009 217 R CA -0.737 55.435 56.100 0.121 0.000 1.059 217 R CB 1.324 31.718 30.300 0.157 0.000 1.112 217 R HN 0.163 nan 8.270 nan 0.000 0.517 218 D N 2.792 123.255 120.400 0.105 0.000 2.278 218 D HA 0.239 4.879 4.640 -0.000 0.000 0.245 218 D C -1.168 175.200 176.300 0.114 0.000 1.052 218 D CA -0.417 53.644 54.000 0.100 0.000 0.834 218 D CB 1.182 42.028 40.800 0.076 0.000 1.194 218 D HN 0.324 nan 8.370 nan 0.000 0.481 219 L N 5.062 126.357 121.223 0.121 0.000 2.408 219 L HA 0.377 4.717 4.340 -0.000 0.000 0.257 219 L C -2.288 174.643 176.870 0.101 0.000 1.053 219 L CA -1.595 53.324 54.840 0.131 0.000 0.922 219 L CB 1.250 43.400 42.059 0.151 0.000 1.261 219 L HN 0.112 nan 8.230 nan 0.000 0.458 220 P HA 0.242 nan 4.420 nan 0.000 0.278 220 P C -0.499 176.860 177.300 0.098 0.000 1.238 220 P CA -0.375 62.777 63.100 0.086 0.000 0.794 220 P CB 0.767 32.511 31.700 0.073 0.000 0.955 221 E N -0.142 120.121 120.200 0.106 0.000 5.234 221 E HA -0.067 4.283 4.350 -0.000 0.000 0.170 221 E C -1.717 174.999 176.600 0.193 0.000 1.556 221 E CA 0.289 56.783 56.400 0.157 0.000 1.185 221 E CB -1.109 28.667 29.700 0.126 0.000 1.023 221 E HN 0.102 nan 8.360 nan 0.000 0.337 222 V N 1.946 121.954 119.914 0.155 0.000 2.789 222 V HA 0.947 5.067 4.120 -0.000 0.000 0.311 222 V C -0.105 175.873 176.094 -0.194 0.000 1.073 222 V CA -0.145 62.125 62.300 -0.049 0.000 0.921 222 V CB 2.078 33.799 31.823 -0.169 0.000 1.009 222 V HN 0.751 nan 8.190 nan 0.000 0.426 223 A N 3.822 126.418 122.820 -0.373 0.000 2.359 223 A HA 0.880 5.200 4.320 -0.000 0.000 0.303 223 A C -1.293 175.939 177.584 -0.587 0.000 1.066 223 A CA -0.364 51.392 52.037 -0.468 0.000 0.730 223 A CB 0.882 19.653 19.000 -0.382 0.000 1.211 223 A HN 0.599 nan 8.150 nan 0.000 0.439 224 F N 2.214 122.001 119.950 -0.271 0.000 2.410 224 F HA 0.398 4.925 4.527 -0.000 0.000 0.349 224 F C 1.075 176.715 175.800 -0.267 0.000 1.117 224 F CA -0.298 57.565 58.000 -0.229 0.000 1.104 224 F CB 1.564 40.461 39.000 -0.172 0.000 1.122 224 F HN 0.502 nan 8.300 nan 0.000 0.483 225 L N 1.458 122.627 121.223 -0.091 0.000 2.590 225 L HA 0.029 4.369 4.340 -0.000 0.000 0.227 225 L C 2.132 178.923 176.870 -0.132 0.000 1.099 225 L CA 0.372 55.123 54.840 -0.147 0.000 0.872 225 L CB -0.282 41.675 42.059 -0.169 0.000 1.088 225 L HN 0.718 nan 8.230 nan 0.000 0.479 226 S N -1.190 114.419 115.700 -0.151 0.000 2.500 226 S HA -0.160 4.310 4.470 -0.000 0.000 0.239 226 S C 1.511 175.911 174.600 -0.334 0.000 0.989 226 S CA 0.789 58.838 58.200 -0.253 0.000 0.951 226 S CB -0.458 62.551 63.200 -0.318 0.000 0.759 226 S HN 0.472 nan 8.310 nan 0.000 0.523 227 H N -0.250 118.755 119.070 -0.109 0.000 2.549 227 H HA 0.320 4.876 4.556 -0.001 0.000 0.279 227 H C 0.063 175.319 175.328 -0.121 0.000 1.018 227 H CA -0.278 55.697 56.048 -0.120 0.000 1.175 227 H CB -0.107 29.568 29.762 -0.145 0.000 1.485 227 H HN 0.456 nan 8.280 nan 0.000 0.543 228 C N 2.222 121.498 119.300 -0.041 0.000 2.203 228 C HA 0.222 4.682 4.460 -0.000 0.000 0.325 228 C C 1.750 176.712 174.990 -0.046 0.000 1.156 228 C CA -0.629 58.354 59.018 -0.059 0.000 1.597 228 C CB -0.535 27.146 27.740 -0.100 0.000 2.148 228 C HN 0.445 nan 8.230 nan 0.000 0.472 229 K N 2.062 122.443 120.400 -0.031 0.000 2.057 229 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 229 K C 1.597 178.181 176.600 -0.026 0.000 1.049 229 K CA 2.269 58.540 56.287 -0.028 0.000 0.931 229 K CB 0.090 32.578 32.500 -0.021 0.000 0.714 229 K HN 0.908 nan 8.250 nan 0.000 0.440 230 D N 0.393 120.783 120.400 -0.017 0.000 2.363 230 D HA -0.137 4.503 4.640 -0.000 0.000 0.220 230 D C 1.545 177.843 176.300 -0.003 0.000 0.994 230 D CA 0.537 54.532 54.000 -0.008 0.000 0.890 230 D CB -0.149 40.654 40.800 0.005 0.000 0.906 230 D HN 0.160 nan 8.370 nan 0.000 0.530 231 L N -0.394 120.824 121.223 -0.009 0.000 2.509 231 L HA 0.266 4.605 4.340 -0.000 0.000 0.222 231 L C 1.105 177.962 176.870 -0.022 0.000 1.123 231 L CA 0.423 55.262 54.840 -0.001 0.000 0.856 231 L CB 0.067 42.118 42.059 -0.012 0.000 0.985 231 L HN 0.094 nan 8.230 nan 0.000 0.456 232 A N -0.325 122.473 122.820 -0.038 0.000 3.106 232 A HA 0.311 4.631 4.320 -0.000 0.000 0.306 232 A C -0.100 177.448 177.584 -0.061 0.000 1.192 232 A CA -0.402 51.603 52.037 -0.053 0.000 0.994 232 A CB -0.021 18.942 19.000 -0.061 0.000 1.107 232 A HN 0.206 nan 8.150 nan 0.000 0.585 233 Q N -0.002 119.762 119.800 -0.060 0.000 2.309 233 Q HA 0.529 4.869 4.340 -0.000 0.000 0.264 233 Q C -1.040 174.893 176.000 -0.112 0.000 1.008 233 Q CA -0.321 55.438 55.803 -0.073 0.000 0.853 233 Q CB 2.461 31.169 28.738 -0.050 0.000 1.314 233 Q HN 0.523 nan 8.270 nan 0.000 0.448 234 I N 2.690 123.165 120.570 -0.159 0.000 2.328 234 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 234 I C 0.006 176.019 176.117 -0.173 0.000 1.012 234 I CA -0.274 60.869 61.300 -0.262 0.000 1.195 234 I CB 0.818 38.508 38.000 -0.517 0.000 1.350 234 I HN 0.240 nan 8.210 nan 0.000 0.464 235 R N 4.583 125.023 120.500 -0.101 0.000 2.670 235 R HA 0.444 4.783 4.340 -0.000 0.000 0.289 235 R C -0.812 175.518 176.300 0.049 0.000 0.965 235 R CA -0.924 55.162 56.100 -0.023 0.000 0.899 235 R CB 2.626 32.915 30.300 -0.018 0.000 1.173 235 R HN 0.517 nan 8.270 nan 0.000 0.456 236 E N 1.124 121.367 120.200 0.071 0.000 2.229 236 E HA 0.132 4.482 4.350 -0.000 0.000 0.283 236 E C -0.699 175.898 176.600 -0.005 0.000 1.030 236 E CA -0.051 56.393 56.400 0.073 0.000 0.836 236 E CB 1.439 31.195 29.700 0.093 0.000 1.068 236 E HN 0.429 nan 8.360 nan 0.000 0.401 237 T N 2.480 117.001 114.554 -0.055 0.000 2.926 237 T HA 0.408 4.758 4.350 -0.000 0.000 0.289 237 T C -1.874 172.779 174.700 -0.079 0.000 1.054 237 T CA -2.176 59.894 62.100 -0.052 0.000 1.015 237 T CB 1.165 70.012 68.868 -0.036 0.000 1.167 237 T HN 0.225 nan 8.240 nan 0.000 0.526 238 P HA -0.117 nan 4.420 nan 0.000 0.214 238 P C 0.957 178.213 177.300 -0.073 0.000 1.163 238 P CA 1.613 64.680 63.100 -0.056 0.000 0.889 238 P CB -0.080 31.598 31.700 -0.037 0.000 0.790 239 D N -1.254 119.107 120.400 -0.065 0.000 2.277 239 D HA 0.027 4.667 4.640 -0.000 0.000 0.208 239 D C 1.473 177.714 176.300 -0.098 0.000 0.962 239 D CA 1.572 55.535 54.000 -0.062 0.000 0.865 239 D CB -0.254 40.525 40.800 -0.034 0.000 0.939 239 D HN 0.328 nan 8.370 nan 0.000 0.510 240 G N -0.989 107.717 108.800 -0.156 0.000 2.528 240 G HA2 0.212 4.172 3.960 -0.000 0.000 0.078 240 G HA3 0.212 4.172 3.960 -0.000 0.000 0.078 240 G C -1.520 173.130 174.900 -0.417 0.000 1.008 240 G CA -0.716 44.191 45.100 -0.320 0.000 1.309 240 G HN 0.149 nan 8.290 nan 0.000 0.564 241 Y N 1.306 121.656 120.300 0.083 0.000 2.326 241 Y HA 0.562 5.111 4.550 -0.000 0.000 0.329 241 Y C 0.573 176.462 175.900 -0.019 0.000 0.973 241 Y CA -0.361 57.762 58.100 0.037 0.000 1.162 241 Y CB 2.404 40.941 38.460 0.129 0.000 1.147 241 Y HN 0.639 nan 8.280 nan 0.000 0.456 242 G N 4.767 113.618 108.800 0.085 0.000 2.391 242 G HA2 0.508 4.467 3.960 -0.000 0.000 0.305 242 G HA3 0.508 4.467 3.960 -0.000 0.000 0.305 242 G C -0.640 174.244 174.900 -0.026 0.000 1.072 242 G CA -0.318 44.794 45.100 0.020 0.000 1.016 242 G HN 0.616 nan 8.290 nan 0.000 0.418 243 I N 2.688 123.239 120.570 -0.033 0.000 2.315 243 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 243 I C 1.227 177.313 176.117 -0.051 0.000 1.006 243 I CA -0.390 60.864 61.300 -0.076 0.000 1.265 243 I CB 1.602 39.558 38.000 -0.073 0.000 1.387 243 I HN 0.471 nan 8.210 nan 0.000 0.475 244 G N 3.759 112.525 108.800 -0.056 0.000 2.544 244 G HA2 0.328 4.288 3.960 -0.000 0.000 0.242 244 G HA3 0.328 4.288 3.960 -0.000 0.000 0.242 244 G C 0.945 175.830 174.900 -0.026 0.000 1.247 244 G CA 0.076 45.158 45.100 -0.030 0.000 0.840 244 G HN 0.822 nan 8.290 nan 0.000 0.578 245 A N 1.087 123.907 122.820 -0.001 0.000 1.969 245 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 245 A C 2.412 179.985 177.584 -0.019 0.000 1.169 245 A CA 1.972 54.010 52.037 0.002 0.000 0.635 245 A CB -0.486 18.541 19.000 0.045 0.000 0.810 245 A HN 1.064 nan 8.150 nan 0.000 0.445 246 G N -0.832 107.950 108.800 -0.031 0.000 2.920 246 G HA2 0.316 4.276 3.960 -0.000 0.000 0.208 246 G HA3 0.316 4.276 3.960 -0.000 0.000 0.208 246 G C 0.371 175.232 174.900 -0.065 0.000 1.159 246 G CA 0.193 45.261 45.100 -0.053 0.000 0.784 246 G HN 0.234 nan 8.290 nan 0.000 0.535 247 V N 2.365 122.241 119.914 -0.063 0.000 2.529 247 V HA 0.204 4.324 4.120 -0.000 0.000 0.292 247 V C 1.166 177.210 176.094 -0.084 0.000 1.028 247 V CA 0.013 62.268 62.300 -0.075 0.000 1.074 247 V CB 0.514 32.288 31.823 -0.082 0.000 0.958 247 V HN 0.413 nan 8.190 nan 0.000 0.481 248 T N 3.545 118.044 114.554 -0.090 0.000 2.899 248 T HA 0.294 4.644 4.350 -0.000 0.000 0.295 248 T C 1.312 175.926 174.700 -0.143 0.000 1.033 248 T CA -0.759 61.275 62.100 -0.110 0.000 1.084 248 T CB 0.818 69.627 68.868 -0.098 0.000 0.979 248 T HN 0.291 nan 8.240 nan 0.000 0.532 249 I N 1.606 122.042 120.570 -0.224 0.000 2.248 249 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 249 I C 2.855 178.843 176.117 -0.214 0.000 1.107 249 I CA 1.813 62.910 61.300 -0.338 0.000 1.373 249 I CB -2.186 35.380 38.000 -0.723 0.000 1.055 249 I HN 0.905 nan 8.210 nan 0.000 0.418 250 A N 0.937 123.667 122.820 -0.151 0.000 1.877 250 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 250 A C 2.617 180.162 177.584 -0.065 0.000 1.186 250 A CA 2.039 54.021 52.037 -0.091 0.000 0.620 250 A CB -0.814 18.144 19.000 -0.070 0.000 0.822 250 A HN 0.413 nan 8.150 nan 0.000 0.443 251 A N -0.528 122.254 122.820 -0.064 0.000 1.877 251 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 251 A C 2.138 179.720 177.584 -0.004 0.000 1.186 251 A CA 1.795 53.809 52.037 -0.038 0.000 0.620 251 A CB -0.677 18.291 19.000 -0.054 0.000 0.822 251 A HN 0.702 nan 8.150 nan 0.000 0.443 252 L N -0.084 121.124 121.223 -0.026 0.000 2.046 252 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 252 L C 2.428 179.328 176.870 0.051 0.000 1.077 252 L CA 2.338 57.195 54.840 0.028 0.000 0.747 252 L CB -0.639 41.402 42.059 -0.029 0.000 0.896 252 L HN 0.469 nan 8.230 nan 0.000 0.432 253 R N -0.747 119.743 120.500 -0.017 0.000 2.092 253 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 253 R C 2.094 178.381 176.300 -0.021 0.000 1.119 253 R CA 1.249 57.333 56.100 -0.025 0.000 0.970 253 R CB -0.266 30.007 30.300 -0.045 0.000 0.864 253 R HN 0.508 nan 8.270 nan 0.000 0.440 254 A N 0.565 123.382 122.820 -0.006 0.000 1.873 254 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 254 A C 1.936 179.519 177.584 -0.001 0.000 1.186 254 A CA 1.229 53.261 52.037 -0.009 0.000 0.616 254 A CB -0.768 18.232 19.000 -0.000 0.000 0.823 254 A HN 0.530 nan 8.150 nan 0.000 0.442 255 F N 1.167 121.063 119.950 -0.091 0.000 2.186 255 F HA 0.025 4.552 4.527 -0.001 0.000 0.299 255 F C 2.269 177.994 175.800 -0.124 0.000 1.090 255 F CA 1.130 59.057 58.000 -0.122 0.000 1.307 255 F CB -0.348 38.564 39.000 -0.147 0.000 1.019 255 F HN 0.208 nan 8.300 nan 0.000 0.489 256 A N -0.081 122.558 122.820 -0.300 0.000 2.121 256 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 256 A C 2.018 179.428 177.584 -0.290 0.000 1.154 256 A CA 1.297 53.136 52.037 -0.330 0.000 0.679 256 A CB -0.874 18.100 19.000 -0.044 0.000 0.795 256 A HN 0.553 nan 8.150 nan 0.000 0.458 257 E N -0.435 119.624 120.200 -0.235 0.000 2.333 257 E HA -0.083 4.267 4.350 -0.000 0.000 0.198 257 E C 1.856 178.331 176.600 -0.209 0.000 1.007 257 E CA 0.643 56.940 56.400 -0.173 0.000 0.845 257 E CB -0.123 29.505 29.700 -0.121 0.000 0.766 257 E HN 0.649 nan 8.360 nan 0.000 0.507 258 G N 1.350 109.956 108.800 -0.325 0.000 2.655 258 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.217 258 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.217 258 G C -0.896 173.809 174.900 -0.324 0.000 1.279 258 G CA 0.066 44.986 45.100 -0.301 0.000 0.870 258 G HN 0.197 nan 8.290 nan 0.000 0.560 259 P HA 0.134 nan 4.420 nan 0.000 0.249 259 P C -0.376 176.433 177.300 -0.818 0.000 1.229 259 P CA 0.781 63.545 63.100 -0.559 0.000 0.788 259 P CB 0.303 31.683 31.700 -0.532 0.000 1.072 260 H N -0.960 118.000 119.070 -0.184 0.000 2.695 260 H HA 0.196 4.752 4.556 -0.000 0.000 0.222 260 H C -1.922 173.342 175.328 -0.106 0.000 1.412 260 H CA -1.360 54.622 56.048 -0.110 0.000 1.347 260 H CB 0.793 30.506 29.762 -0.082 0.000 1.858 260 H HN 0.033 nan 8.280 nan 0.000 0.519 261 P HA -0.196 nan 4.420 nan 0.000 0.217 261 P C 1.588 178.884 177.300 -0.008 0.000 1.151 261 P CA 1.695 64.775 63.100 -0.034 0.000 0.849 261 P CB 0.311 31.985 31.700 -0.044 0.000 0.787 262 A N -0.462 122.363 122.820 0.009 0.000 1.902 262 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 262 A C 2.240 179.821 177.584 -0.005 0.000 1.181 262 A CA 1.529 53.563 52.037 -0.005 0.000 0.623 262 A CB -1.600 17.392 19.000 -0.013 0.000 0.818 262 A HN 0.179 nan 8.150 nan 0.000 0.443 263 L N -0.170 121.062 121.223 0.014 0.000 2.017 263 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 263 L C 2.646 179.520 176.870 0.007 0.000 1.073 263 L CA 2.317 57.160 54.840 0.004 0.000 0.745 263 L CB -0.708 41.346 42.059 -0.008 0.000 0.894 263 L HN 0.328 nan 8.230 nan 0.000 0.432 264 A N -0.742 122.078 122.820 0.000 0.000 1.969 264 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 264 A C 2.299 179.880 177.584 -0.004 0.000 1.169 264 A CA 1.356 53.385 52.037 -0.014 0.000 0.635 264 A CB -1.458 17.517 19.000 -0.041 0.000 0.810 264 A HN 0.540 nan 8.150 nan 0.000 0.445 265 G N -0.319 108.481 108.800 -0.001 0.000 2.408 265 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.217 265 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.217 265 G C 1.460 176.377 174.900 0.030 0.000 1.150 265 G CA 1.082 46.187 45.100 0.007 0.000 0.776 265 G HN 0.464 nan 8.290 nan 0.000 0.542 266 L N 0.514 121.757 121.223 0.032 0.000 2.027 266 L HA 0.139 4.479 4.340 -0.000 0.000 0.206 266 L C 2.586 179.516 176.870 0.101 0.000 1.074 266 L CA 1.399 56.275 54.840 0.060 0.000 0.745 266 L CB -0.426 41.658 42.059 0.043 0.000 0.898 266 L HN 0.171 nan 8.230 nan 0.000 0.433 267 L N -0.590 120.683 121.223 0.084 0.000 2.275 267 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 267 L C 2.672 179.604 176.870 0.104 0.000 1.119 267 L CA 0.866 55.769 54.840 0.104 0.000 0.790 267 L CB -0.568 41.491 42.059 0.000 0.000 0.919 267 L HN 0.357 nan 8.230 nan 0.000 0.443 268 R N 0.945 121.485 120.500 0.067 0.000 2.127 268 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 268 R C 1.450 177.804 176.300 0.090 0.000 1.134 268 R CA 1.266 57.399 56.100 0.055 0.000 0.975 268 R CB 0.080 30.395 30.300 0.026 0.000 0.865 268 R HN 0.302 nan 8.270 nan 0.000 0.447 269 R N -0.578 119.994 120.500 0.119 0.000 2.609 269 R HA 0.106 4.446 4.340 -0.000 0.000 0.326 269 R C -0.804 175.593 176.300 0.160 0.000 1.090 269 R CA -0.354 55.823 56.100 0.127 0.000 1.072 269 R CB 0.306 30.679 30.300 0.122 0.000 1.330 269 R HN 0.064 nan 8.270 nan 0.000 0.572 270 F N 1.533 121.499 119.950 0.027 0.000 2.391 270 F HA 0.390 4.916 4.527 -0.001 0.000 0.359 270 F C 0.886 176.698 175.800 0.019 0.000 1.122 270 F CA -0.242 57.773 58.000 0.024 0.000 1.120 270 F CB 0.462 39.473 39.000 0.018 0.000 1.142 270 F HN 0.286 nan 8.300 nan 0.000 0.483 271 A N 3.315 126.194 122.820 0.099 0.000 5.778 271 A HA -0.255 4.065 4.320 -0.000 0.000 0.313 271 A C 0.291 177.949 177.584 0.124 0.000 1.849 271 A CA 1.107 53.215 52.037 0.118 0.000 0.746 271 A CB -2.077 17.062 19.000 0.232 0.000 1.308 271 A HN 1.441 nan 8.150 nan 0.000 0.397 272 S N -1.288 114.475 115.700 0.104 0.000 2.704 272 S HA 0.593 5.063 4.470 -0.000 0.000 0.305 272 S C 0.583 175.217 174.600 0.056 0.000 1.107 272 S CA 0.617 58.853 58.200 0.060 0.000 0.993 272 S CB 1.764 64.978 63.200 0.024 0.000 1.110 272 S HN 1.204 nan 8.310 nan 0.000 0.534 273 E N 0.891 121.105 120.200 0.024 0.000 2.086 273 E HA -0.253 4.097 4.350 -0.000 0.000 0.200 273 E C 1.855 178.452 176.600 -0.004 0.000 1.012 273 E CA 2.094 58.497 56.400 0.005 0.000 0.812 273 E CB -0.586 29.109 29.700 -0.007 0.000 0.743 273 E HN 0.730 nan 8.360 nan 0.000 0.453 274 Q N -0.690 119.103 119.800 -0.011 0.000 2.135 274 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 274 Q C 2.218 178.213 176.000 -0.008 0.000 0.981 274 Q CA 1.762 57.553 55.803 -0.020 0.000 0.856 274 Q CB -0.127 28.593 28.738 -0.030 0.000 0.902 274 Q HN 0.227 nan 8.270 nan 0.000 0.425 275 V N -0.168 119.758 119.914 0.020 0.000 2.379 275 V HA -0.133 3.987 4.120 -0.000 0.000 0.243 275 V C 2.093 178.211 176.094 0.040 0.000 1.035 275 V CA 1.336 63.663 62.300 0.046 0.000 1.035 275 V CB -0.401 31.479 31.823 0.094 0.000 0.673 275 V HN 0.239 nan 8.190 nan 0.000 0.457 276 R N -0.123 120.403 120.500 0.044 0.000 2.133 276 R HA -0.216 4.124 4.340 -0.000 0.000 0.247 276 R C 2.384 178.643 176.300 -0.067 0.000 1.151 276 R CA 1.435 57.514 56.100 -0.035 0.000 0.971 276 R CB -0.240 30.043 30.300 -0.029 0.000 0.866 276 R HN 0.474 nan 8.270 nan 0.000 0.447 277 Q N -0.360 119.414 119.800 -0.044 0.000 2.291 277 Q HA -0.103 4.237 4.340 -0.000 0.000 0.206 277 Q C 1.971 177.933 176.000 -0.064 0.000 0.976 277 Q CA 1.582 57.352 55.803 -0.054 0.000 0.875 277 Q CB 0.294 29.005 28.738 -0.046 0.000 0.927 277 Q HN 0.437 nan 8.270 nan 0.000 0.450 278 V N -4.528 115.351 119.914 -0.058 0.000 3.473 278 V HA 0.480 4.599 4.120 -0.000 0.000 0.253 278 V C 0.866 176.923 176.094 -0.062 0.000 1.340 278 V CA 0.230 62.489 62.300 -0.067 0.000 1.103 278 V CB -0.185 31.599 31.823 -0.065 0.000 0.881 278 V HN 0.015 nan 8.190 nan 0.000 0.451 279 A N 2.362 125.154 122.820 -0.046 0.000 2.388 279 A HA 0.626 4.945 4.320 -0.000 0.000 0.257 279 A C 0.600 178.139 177.584 -0.076 0.000 1.095 279 A CA 0.662 52.681 52.037 -0.029 0.000 0.791 279 A CB -0.035 18.990 19.000 0.042 0.000 1.029 279 A HN 0.826 nan 8.150 nan 0.000 0.489 280 T N -0.491 114.033 114.554 -0.049 0.000 2.925 280 T HA 0.490 4.839 4.350 -0.000 0.000 0.285 280 T C 0.869 175.545 174.700 -0.039 0.000 1.021 280 T CA -0.215 61.849 62.100 -0.060 0.000 1.042 280 T CB 0.776 69.618 68.868 -0.043 0.000 1.037 280 T HN 0.553 nan 8.240 nan 0.000 0.481 281 I N 0.888 121.427 120.570 -0.052 0.000 2.394 281 I HA 0.176 4.346 4.170 -0.000 0.000 0.251 281 I C 2.551 178.690 176.117 0.037 0.000 1.136 281 I CA 1.075 62.371 61.300 -0.006 0.000 1.425 281 I CB -1.561 36.429 38.000 -0.016 0.000 1.079 281 I HN 0.816 nan 8.210 nan 0.000 0.425 282 G N 1.356 110.166 108.800 0.016 0.000 2.514 282 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 282 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 282 G C 1.786 176.727 174.900 0.067 0.000 1.198 282 G CA 1.026 46.143 45.100 0.029 0.000 0.780 282 G HN 0.550 nan 8.290 nan 0.000 0.565 283 G N 0.289 109.125 108.800 0.060 0.000 2.422 283 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 283 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 283 G C 1.642 176.628 174.900 0.144 0.000 1.146 283 G CA 1.098 46.250 45.100 0.086 0.000 0.769 283 G HN 0.526 nan 8.290 nan 0.000 0.547 284 N N 0.226 119.020 118.700 0.157 0.000 2.104 284 N HA -0.106 4.634 4.740 -0.000 0.000 0.190 284 N C 2.255 177.920 175.510 0.258 0.000 1.024 284 N CA 1.167 54.350 53.050 0.222 0.000 0.853 284 N CB -0.131 38.511 38.487 0.257 0.000 1.008 284 N HN 0.370 nan 8.380 nan 0.000 0.424 285 I N 0.857 121.583 120.570 0.260 0.000 2.233 285 I HA -0.158 4.012 4.170 -0.000 0.000 0.243 285 I C 2.419 178.823 176.117 0.478 0.000 1.093 285 I CA 0.917 62.454 61.300 0.394 0.000 1.380 285 I CB -0.222 37.904 38.000 0.209 0.000 1.067 285 I HN 0.126 nan 8.210 nan 0.000 0.413 286 A N 0.417 123.428 122.820 0.319 0.000 2.067 286 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 286 A C 1.971 179.745 177.584 0.317 0.000 1.158 286 A CA 1.826 54.072 52.037 0.348 0.000 0.661 286 A CB -0.793 18.346 19.000 0.233 0.000 0.801 286 A HN 0.464 nan 8.150 nan 0.000 0.452 287 N N -0.325 118.542 118.700 0.278 0.000 2.084 287 N HA -0.005 4.735 4.740 -0.000 0.000 0.190 287 N C 1.235 176.888 175.510 0.238 0.000 1.030 287 N CA 2.294 55.493 53.050 0.248 0.000 0.849 287 N CB -0.285 38.330 38.487 0.214 0.000 1.012 287 N HN 0.712 nan 8.380 nan 0.000 0.423 288 G N -0.998 107.991 108.800 0.316 0.000 2.136 288 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 288 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 288 G C -0.006 174.981 174.900 0.145 0.000 0.989 288 G CA 0.642 45.948 45.100 0.345 0.000 0.682 288 G HN 0.679 nan 8.290 nan 0.000 0.522 289 S N 0.745 116.507 115.700 0.104 0.000 2.564 289 S HA 0.527 4.997 4.470 -0.000 0.000 0.278 289 S C -0.007 174.606 174.600 0.021 0.000 1.333 289 S CA -0.353 57.888 58.200 0.069 0.000 1.048 289 S CB 1.267 64.516 63.200 0.082 0.000 0.900 289 S HN 0.146 nan 8.310 nan 0.000 0.505 290 P HA 0.066 nan 4.420 nan 0.000 0.237 290 P C 0.599 177.902 177.300 0.005 0.000 1.178 290 P CA 0.518 63.642 63.100 0.040 0.000 0.766 290 P CB -0.315 31.468 31.700 0.137 0.000 0.876 291 I N -4.441 116.137 120.570 0.015 0.000 3.927 291 I HA 0.439 4.608 4.170 -0.000 0.000 0.332 291 I C 0.810 176.905 176.117 -0.037 0.000 1.485 291 I CA -1.220 60.073 61.300 -0.011 0.000 1.131 291 I CB -0.467 37.530 38.000 -0.005 0.000 1.092 291 I HN -0.304 nan 8.210 nan 0.000 0.410 292 G N 0.827 109.610 108.800 -0.030 0.000 2.380 292 G HA2 0.099 4.059 3.960 -0.000 0.000 0.242 292 G HA3 0.099 4.059 3.960 -0.000 0.000 0.242 292 G C 0.229 175.124 174.900 -0.010 0.000 1.298 292 G CA -0.120 44.967 45.100 -0.022 0.000 0.878 292 G HN 0.270 nan 8.290 nan 0.000 0.542 293 D N 1.975 122.375 120.400 0.001 0.000 2.249 293 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 293 D C 2.454 178.849 176.300 0.157 0.000 0.962 293 D CA 1.058 55.101 54.000 0.073 0.000 0.860 293 D CB -0.123 40.721 40.800 0.074 0.000 0.955 293 D HN 0.508 nan 8.370 nan 0.000 0.505 294 G N 2.246 111.192 108.800 0.242 0.000 2.511 294 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.216 294 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.216 294 G C -0.718 174.247 174.900 0.108 0.000 1.218 294 G CA 0.636 45.843 45.100 0.178 0.000 0.788 294 G HN 0.285 nan 8.290 nan 0.000 0.560 295 P HA -0.018 nan 4.420 nan 0.000 0.215 295 P C -1.278 176.044 177.300 0.037 0.000 1.157 295 P CA 1.771 64.923 63.100 0.086 0.000 0.863 295 P CB -0.805 30.863 31.700 -0.054 0.000 0.787 296 P HA -0.204 nan 4.420 nan 0.000 0.216 296 P C 1.470 178.753 177.300 -0.028 0.000 1.153 296 P CA 2.180 65.265 63.100 -0.025 0.000 0.858 296 P CB -0.663 31.009 31.700 -0.047 0.000 0.789 297 A N -0.643 122.168 122.820 -0.013 0.000 1.873 297 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 297 A C 2.266 179.836 177.584 -0.024 0.000 1.186 297 A CA 1.377 53.397 52.037 -0.028 0.000 0.616 297 A CB -1.560 17.435 19.000 -0.010 0.000 0.823 297 A HN 0.099 nan 8.150 nan 0.000 0.442 298 L N -0.660 120.567 121.223 0.007 0.000 2.093 298 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 298 L C 2.492 179.377 176.870 0.026 0.000 1.085 298 L CA 1.032 55.878 54.840 0.009 0.000 0.755 298 L CB -0.596 41.488 42.059 0.042 0.000 0.904 298 L HN 0.388 nan 8.230 nan 0.000 0.435 299 I N 0.255 120.856 120.570 0.053 0.000 2.127 299 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 299 I C 2.854 178.985 176.117 0.023 0.000 1.075 299 I CA 1.373 62.711 61.300 0.062 0.000 1.334 299 I CB -0.455 37.599 38.000 0.090 0.000 1.040 299 I HN 0.192 nan 8.210 nan 0.000 0.405 300 A N 1.350 124.163 122.820 -0.010 0.000 1.908 300 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 300 A C 2.286 179.857 177.584 -0.021 0.000 1.181 300 A CA 2.252 54.268 52.037 -0.035 0.000 0.627 300 A CB -0.776 18.176 19.000 -0.081 0.000 0.818 300 A HN 0.636 nan 8.150 nan 0.000 0.445 301 M N -2.381 117.205 119.600 -0.024 0.000 2.561 301 M HA 0.441 4.921 4.480 -0.000 0.000 0.238 301 M C 1.005 177.305 176.300 -0.001 0.000 1.131 301 M CA 0.932 56.221 55.300 -0.017 0.000 1.046 301 M CB -0.015 32.550 32.600 -0.060 0.000 1.532 301 M HN 0.742 nan 8.290 nan 0.000 0.497 302 G N 0.962 109.766 108.800 0.008 0.000 2.160 302 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.244 302 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.244 302 G C 0.199 175.113 174.900 0.022 0.000 1.022 302 G CA 0.038 45.151 45.100 0.021 0.000 0.741 302 G HN 1.043 nan 8.290 nan 0.000 0.508 303 A N -0.280 122.551 122.820 0.018 0.000 2.448 303 A HA 0.746 5.065 4.320 -0.000 0.000 0.239 303 A C 1.007 178.606 177.584 0.025 0.000 1.080 303 A CA 1.083 53.132 52.037 0.019 0.000 0.779 303 A CB 0.442 19.449 19.000 0.013 0.000 1.026 303 A HN 2.121 nan 8.150 nan 0.000 0.499 304 S N -0.029 115.679 115.700 0.013 0.000 2.600 304 S HA 0.710 5.180 4.470 -0.000 0.000 0.300 304 S C -0.806 173.778 174.600 -0.027 0.000 1.087 304 S CA -0.672 57.527 58.200 -0.001 0.000 0.965 304 S CB 1.323 64.520 63.200 -0.004 0.000 1.089 304 S HN 1.526 nan 8.310 nan 0.000 0.496 305 L N 1.210 122.398 121.223 -0.059 0.000 2.346 305 L HA 0.742 5.082 4.340 -0.000 0.000 0.276 305 L C -0.810 175.984 176.870 -0.128 0.000 1.006 305 L CA 0.031 54.797 54.840 -0.122 0.000 0.817 305 L CB 2.208 44.132 42.059 -0.226 0.000 1.272 305 L HN 0.843 nan 8.230 nan 0.000 0.421 306 T N 5.988 120.463 114.554 -0.131 0.000 2.756 306 T HA 0.537 4.887 4.350 -0.000 0.000 0.290 306 T C -0.109 174.486 174.700 -0.175 0.000 0.985 306 T CA -0.309 61.716 62.100 -0.125 0.000 0.955 306 T CB 0.546 69.362 68.868 -0.087 0.000 0.930 306 T HN 0.440 nan 8.240 nan 0.000 0.451 307 L N 3.007 124.119 121.223 -0.184 0.000 2.387 307 L HA 0.721 5.061 4.340 -0.000 0.000 0.266 307 L C 0.411 177.115 176.870 -0.277 0.000 1.059 307 L CA -1.064 53.640 54.840 -0.228 0.000 0.801 307 L CB 1.175 43.141 42.059 -0.155 0.000 1.223 307 L HN 0.462 nan 8.230 nan 0.000 0.456 308 R N 1.418 121.638 120.500 -0.466 0.000 2.522 308 R HA 0.365 4.705 4.340 -0.000 0.000 0.283 308 R C -1.230 174.785 176.300 -0.475 0.000 1.074 308 R CA -0.688 55.101 56.100 -0.518 0.000 0.925 308 R CB 1.441 31.317 30.300 -0.707 0.000 1.205 308 R HN 0.504 nan 8.270 nan 0.000 0.436 309 R N 3.608 123.992 120.500 -0.193 0.000 2.352 309 R HA 0.294 4.634 4.340 -0.000 0.000 0.304 309 R C 0.120 176.419 176.300 -0.003 0.000 1.104 309 R CA 0.735 56.796 56.100 -0.065 0.000 0.991 309 R CB 1.133 31.399 30.300 -0.057 0.000 1.140 309 R HN 0.995 nan 8.270 nan 0.000 0.540 310 G N 2.962 111.818 108.800 0.093 0.000 2.634 310 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.318 310 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.318 310 G C 0.650 175.597 174.900 0.078 0.000 1.207 310 G CA 0.758 45.926 45.100 0.113 0.000 0.987 310 G HN 0.530 nan 8.290 nan 0.000 0.547 311 Q N 1.649 121.474 119.800 0.042 0.000 2.297 311 Q HA 0.201 4.541 4.340 -0.000 0.000 0.204 311 Q C 1.304 177.305 176.000 0.003 0.000 0.962 311 Q CA 1.654 57.474 55.803 0.029 0.000 0.879 311 Q CB -0.115 28.635 28.738 0.020 0.000 0.947 311 Q HN 0.756 nan 8.270 nan 0.000 0.462 312 E N 0.045 120.236 120.200 -0.015 0.000 2.319 312 E HA 0.373 4.723 4.350 -0.000 0.000 0.268 312 E C -0.665 175.897 176.600 -0.064 0.000 1.050 312 E CA -0.450 55.929 56.400 -0.034 0.000 0.878 312 E CB 1.228 30.906 29.700 -0.035 0.000 1.066 312 E HN -0.073 nan 8.360 nan 0.000 0.406 313 R N 1.793 122.258 120.500 -0.059 0.000 2.502 313 R HA 0.285 4.624 4.340 -0.000 0.000 0.298 313 R C -0.979 175.282 176.300 -0.064 0.000 1.018 313 R CA -0.515 55.539 56.100 -0.076 0.000 0.899 313 R CB 1.028 31.292 30.300 -0.060 0.000 1.181 313 R HN 0.448 nan 8.270 nan 0.000 0.444 314 R N 2.167 122.621 120.500 -0.077 0.000 2.540 314 R HA 0.486 4.826 4.340 -0.000 0.000 0.287 314 R C -0.400 175.863 176.300 -0.063 0.000 0.980 314 R CA -0.755 55.311 56.100 -0.058 0.000 0.966 314 R CB 1.894 32.164 30.300 -0.049 0.000 1.106 314 R HN 0.351 nan 8.270 nan 0.000 0.480 315 R N 3.096 123.569 120.500 -0.045 0.000 2.744 315 R HA 0.576 4.916 4.340 -0.000 0.000 0.279 315 R C -1.200 175.083 176.300 -0.028 0.000 0.977 315 R CA -0.587 55.487 56.100 -0.044 0.000 0.906 315 R CB 1.725 32.004 30.300 -0.034 0.000 1.197 315 R HN 0.766 nan 8.270 nan 0.000 0.463 316 M N 1.486 121.069 119.600 -0.028 0.000 2.732 316 M HA 0.499 4.978 4.480 -0.000 0.000 0.272 316 M C -3.009 173.292 176.300 0.001 0.000 1.203 316 M CA -2.053 53.243 55.300 -0.006 0.000 0.841 316 M CB 2.525 35.129 32.600 0.007 0.000 1.685 316 M HN 0.247 nan 8.290 nan 0.000 0.492 317 P HA 0.155 nan 4.420 nan 0.000 0.271 317 P C 0.550 177.887 177.300 0.062 0.000 1.220 317 P CA -0.444 62.680 63.100 0.039 0.000 0.768 317 P CB 0.605 32.334 31.700 0.049 0.000 0.848 318 L N 4.710 125.977 121.223 0.073 0.000 2.081 318 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 318 L C 2.018 179.032 176.870 0.241 0.000 1.080 318 L CA 1.966 56.875 54.840 0.115 0.000 0.754 318 L CB -1.142 41.008 42.059 0.152 0.000 0.893 318 L HN 0.450 nan 8.230 nan 0.000 0.433 319 E N -1.257 119.096 120.200 0.255 0.000 2.267 319 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 319 E C 1.098 177.863 176.600 0.274 0.000 0.998 319 E CA 1.618 58.212 56.400 0.324 0.000 0.830 319 E CB -0.695 29.133 29.700 0.212 0.000 0.751 319 E HN 0.556 nan 8.360 nan 0.000 0.491 320 D N -0.074 120.425 120.400 0.166 0.000 2.347 320 D HA -0.008 4.632 4.640 -0.000 0.000 0.213 320 D C 1.286 177.634 176.300 0.080 0.000 0.985 320 D CA 0.192 54.259 54.000 0.111 0.000 0.879 320 D CB -0.429 40.417 40.800 0.077 0.000 0.919 320 D HN 0.183 nan 8.370 nan 0.000 0.526 321 F N 0.685 120.525 119.950 -0.184 0.000 2.259 321 F HA 0.075 4.602 4.527 -0.001 0.000 0.298 321 F C 0.214 175.762 175.800 -0.419 0.000 1.088 321 F CA 0.313 58.069 58.000 -0.405 0.000 1.358 321 F CB -0.131 38.443 39.000 -0.710 0.000 1.040 321 F HN -0.273 nan 8.300 nan 0.000 0.505 322 F N 1.415 121.357 119.950 -0.013 0.000 2.390 322 F HA 0.253 4.779 4.527 -0.000 0.000 0.361 322 F C 0.828 176.594 175.800 -0.057 0.000 1.124 322 F CA -0.432 57.511 58.000 -0.095 0.000 1.149 322 F CB 0.506 39.531 39.000 0.041 0.000 1.160 322 F HN -0.158 nan 8.300 nan 0.000 0.501 323 L N 1.296 122.533 121.223 0.024 0.000 2.194 323 L HA 0.258 4.597 4.340 -0.000 0.000 0.197 323 L C 0.574 177.482 176.870 0.063 0.000 1.106 323 L CA 0.647 55.500 54.840 0.022 0.000 0.785 323 L CB 0.019 42.054 42.059 -0.040 0.000 0.960 323 L HN 0.477 nan 8.230 nan 0.000 0.465 324 E N -1.632 118.602 120.200 0.056 0.000 2.433 324 E HA 0.204 4.554 4.350 -0.000 0.000 0.273 324 E C -1.629 175.044 176.600 0.121 0.000 0.950 324 E CA -0.967 55.489 56.400 0.092 0.000 0.796 324 E CB 1.988 31.730 29.700 0.070 0.000 1.330 324 E HN -0.050 nan 8.360 nan 0.000 0.455 325 Y N 1.995 122.315 120.300 0.034 0.000 2.881 325 Y HA -0.171 4.379 4.550 -0.001 0.000 0.335 325 Y C 0.565 176.479 175.900 0.023 0.000 1.263 325 Y CA 1.083 59.202 58.100 0.031 0.000 1.572 325 Y CB 0.016 38.489 38.460 0.022 0.000 1.237 325 Y HN 0.589 nan 8.280 nan 0.000 0.568 326 R N 1.905 122.130 120.500 -0.458 0.000 3.651 326 R HA -0.247 4.093 4.340 -0.000 0.000 0.292 326 R C -0.846 175.365 176.300 -0.148 0.000 1.161 326 R CA 1.124 57.012 56.100 -0.353 0.000 0.787 326 R CB -1.332 28.734 30.300 -0.389 0.000 1.249 326 R HN 0.550 nan 8.270 nan 0.000 0.476 327 K N 0.964 121.306 120.400 -0.098 0.000 2.656 327 K HA 0.288 4.608 4.320 -0.000 0.000 0.253 327 K C -1.391 175.123 176.600 -0.143 0.000 1.002 327 K CA -0.469 55.766 56.287 -0.087 0.000 0.880 327 K CB 1.422 33.896 32.500 -0.043 0.000 1.232 327 K HN 0.010 nan 8.250 nan 0.000 0.456 328 Q N 1.269 120.921 119.800 -0.246 0.000 2.387 328 Q HA 0.297 4.637 4.340 -0.000 0.000 0.273 328 Q C -1.316 174.407 176.000 -0.462 0.000 1.089 328 Q CA -0.805 54.659 55.803 -0.566 0.000 0.824 328 Q CB 1.790 29.965 28.738 -0.938 0.000 1.367 328 Q HN 0.520 nan 8.270 nan 0.000 0.443 329 D N 1.506 121.570 120.400 -0.560 0.000 2.541 329 D HA 0.071 4.711 4.640 -0.000 0.000 0.231 329 D C -0.958 175.342 176.300 -0.001 0.000 1.163 329 D CA 0.195 54.082 54.000 -0.188 0.000 1.077 329 D CB -0.021 40.740 40.800 -0.065 0.000 1.110 329 D HN 0.293 nan 8.370 nan 0.000 0.499 330 R N 2.545 123.044 120.500 -0.001 0.000 2.515 330 R HA 0.320 4.660 4.340 -0.000 0.000 0.291 330 R C -0.432 175.900 176.300 0.054 0.000 1.046 330 R CA -0.852 55.316 56.100 0.113 0.000 0.914 330 R CB 0.979 31.389 30.300 0.183 0.000 1.191 330 R HN 0.116 nan 8.270 nan 0.000 0.435 331 R N 3.964 124.492 120.500 0.046 0.000 2.500 331 R HA 0.346 4.686 4.340 -0.000 0.000 0.275 331 R C -2.297 174.000 176.300 -0.005 0.000 1.051 331 R CA -2.104 53.999 56.100 0.006 0.000 1.088 331 R CB 0.319 30.613 30.300 -0.011 0.000 1.063 331 R HN 0.473 nan 8.270 nan 0.000 0.511 332 P HA -0.045 nan 4.420 nan 0.000 0.264 332 P C 0.666 177.850 177.300 -0.192 0.000 1.183 332 P CA 0.775 63.812 63.100 -0.106 0.000 0.763 332 P CB 0.309 31.951 31.700 -0.098 0.000 0.807 333 G N 1.442 109.989 108.800 -0.422 0.000 2.159 333 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 333 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 333 G C 0.023 174.818 174.900 -0.176 0.000 0.977 333 G CA 0.130 44.907 45.100 -0.537 0.000 0.652 333 G HN 0.658 nan 8.290 nan 0.000 0.531 334 E N -0.094 120.108 120.200 0.004 0.000 2.179 334 E HA 0.687 5.037 4.350 -0.000 0.000 0.275 334 E C 0.014 176.880 176.600 0.444 0.000 0.945 334 E CA -1.193 55.291 56.400 0.140 0.000 0.792 334 E CB 0.709 30.435 29.700 0.043 0.000 1.125 334 E HN 0.488 nan 8.360 nan 0.000 0.397 335 F N 0.888 121.010 119.950 0.287 0.000 2.620 335 F HA 0.588 5.115 4.527 -0.000 0.000 0.320 335 F C -1.107 174.736 175.800 0.072 0.000 1.069 335 F CA -1.377 56.750 58.000 0.212 0.000 0.953 335 F CB 0.487 39.583 39.000 0.160 0.000 1.322 335 F HN 0.055 nan 8.300 nan 0.000 0.479 336 V N 1.725 121.763 119.914 0.207 0.000 2.508 336 V HA 0.103 4.223 4.120 -0.000 0.000 0.281 336 V C 0.668 176.853 176.094 0.151 0.000 1.041 336 V CA 0.240 62.548 62.300 0.013 0.000 1.016 336 V CB 0.896 32.688 31.823 -0.051 0.000 0.984 336 V HN 1.048 nan 8.190 nan 0.000 0.478 337 E N 3.004 123.209 120.200 0.008 0.000 2.244 337 E HA 0.125 4.474 4.350 -0.000 0.000 0.196 337 E C 0.461 177.086 176.600 0.042 0.000 0.939 337 E CA 0.756 57.215 56.400 0.097 0.000 0.884 337 E CB 0.751 30.448 29.700 -0.004 0.000 0.850 337 E HN 0.859 nan 8.360 nan 0.000 0.481 338 S N -0.759 114.927 115.700 -0.023 0.000 2.595 338 S HA 0.467 4.936 4.470 -0.000 0.000 0.270 338 S C -0.864 173.705 174.600 -0.052 0.000 1.145 338 S CA -0.696 57.487 58.200 -0.028 0.000 0.825 338 S CB 1.618 64.806 63.200 -0.020 0.000 1.107 338 S HN 0.126 nan 8.310 nan 0.000 0.461 339 V N -1.362 118.530 119.914 -0.036 0.000 2.769 339 V HA 0.896 5.016 4.120 -0.000 0.000 0.312 339 V C -0.442 175.650 176.094 -0.004 0.000 1.061 339 V CA -0.597 61.686 62.300 -0.028 0.000 0.931 339 V CB 1.451 33.264 31.823 -0.018 0.000 1.010 339 V HN 0.974 nan 8.190 nan 0.000 0.433 340 T N 5.287 119.844 114.554 0.005 0.000 2.779 340 T HA 0.692 5.042 4.350 -0.000 0.000 0.280 340 T C -0.338 174.395 174.700 0.054 0.000 0.987 340 T CA -0.304 61.816 62.100 0.032 0.000 0.966 340 T CB 0.956 69.833 68.868 0.015 0.000 0.933 340 T HN 0.608 nan 8.240 nan 0.000 0.442 341 L N 5.273 126.566 121.223 0.117 0.000 2.331 341 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 341 L C -2.006 174.975 176.870 0.184 0.000 1.022 341 L CA -2.633 52.291 54.840 0.139 0.000 0.812 341 L CB 1.420 43.591 42.059 0.187 0.000 1.257 341 L HN 0.338 nan 8.230 nan 0.000 0.435 342 P HA 0.038 nan 4.420 nan 0.000 0.271 342 P C -0.102 177.330 177.300 0.220 0.000 1.233 342 P CA -0.370 62.810 63.100 0.133 0.000 0.789 342 P CB 0.938 32.711 31.700 0.122 0.000 0.951 343 K N -0.523 119.899 120.400 0.036 0.000 2.209 343 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 343 K C 1.070 177.729 176.600 0.098 0.000 1.048 343 K CA 1.258 57.526 56.287 -0.031 0.000 0.940 343 K CB -0.090 32.330 32.500 -0.133 0.000 0.729 343 K HN 0.486 nan 8.250 nan 0.000 0.451 344 S N -1.967 113.805 115.700 0.121 0.000 2.552 344 S HA 0.578 5.048 4.470 -0.000 0.000 0.272 344 S C -2.047 172.645 174.600 0.152 0.000 1.150 344 S CA -0.357 57.884 58.200 0.069 0.000 0.849 344 S CB 1.954 65.151 63.200 -0.004 0.000 1.113 344 S HN 0.104 nan 8.310 nan 0.000 0.458 345 A N 3.758 126.668 122.820 0.150 0.000 3.200 345 A HA 0.540 4.859 4.320 -0.000 0.000 0.274 345 A C -2.446 175.190 177.584 0.086 0.000 1.220 345 A CA -0.736 51.376 52.037 0.124 0.000 0.904 345 A CB 0.700 19.792 19.000 0.154 0.000 1.415 345 A HN 0.572 nan 8.150 nan 0.000 0.630 346 P HA 0.071 nan 4.420 nan 0.000 0.247 346 P C 1.108 178.418 177.300 0.017 0.000 1.225 346 P CA 1.232 64.342 63.100 0.017 0.000 0.768 346 P CB 0.233 31.929 31.700 -0.007 0.000 1.020 347 G N -0.190 108.633 108.800 0.039 0.000 2.833 347 G HA2 0.066 4.026 3.960 -0.000 0.000 0.210 347 G HA3 0.066 4.026 3.960 -0.000 0.000 0.210 347 G C 0.332 175.319 174.900 0.146 0.000 1.139 347 G CA -0.112 45.028 45.100 0.066 0.000 0.771 347 G HN 0.239 nan 8.290 nan 0.000 0.535 348 L N 1.955 123.237 121.223 0.099 0.000 2.540 348 L HA 0.354 4.694 4.340 -0.000 0.000 0.276 348 L C -0.309 176.605 176.870 0.074 0.000 1.212 348 L CA 0.137 55.026 54.840 0.081 0.000 0.893 348 L CB 0.391 42.473 42.059 0.039 0.000 1.138 348 L HN -0.050 nan 8.230 nan 0.000 0.491 349 R N 3.846 124.385 120.500 0.066 0.000 2.686 349 R HA 0.532 4.872 4.340 -0.000 0.000 0.283 349 R C -1.512 174.550 176.300 -0.396 0.000 0.978 349 R CA -0.521 55.499 56.100 -0.134 0.000 0.897 349 R CB 1.535 31.806 30.300 -0.049 0.000 1.192 349 R HN 0.628 nan 8.270 nan 0.000 0.457 350 C N 3.097 122.094 119.300 -0.505 0.000 2.346 350 C HA 0.540 5.000 4.460 -0.000 0.000 0.326 350 C C -0.863 173.888 174.990 -0.398 0.000 1.224 350 C CA -0.906 57.871 59.018 -0.402 0.000 1.408 350 C CB -0.172 27.474 27.740 -0.157 0.000 2.089 350 C HN 0.688 nan 8.230 nan 0.000 0.456 351 Y N 1.899 122.220 120.300 0.035 0.000 2.335 351 Y HA 0.518 5.068 4.550 -0.001 0.000 0.338 351 Y C 0.271 176.199 175.900 0.047 0.000 0.977 351 Y CA -0.642 57.491 58.100 0.054 0.000 1.114 351 Y CB 1.154 39.652 38.460 0.063 0.000 1.182 351 Y HN 0.539 nan 8.280 nan 0.000 0.463 352 K N 3.875 124.405 120.400 0.217 0.000 2.244 352 K HA 0.636 4.956 4.320 -0.000 0.000 0.260 352 K C -1.968 174.719 176.600 0.144 0.000 0.951 352 K CA -0.871 55.503 56.287 0.144 0.000 0.826 352 K CB 1.210 33.782 32.500 0.119 0.000 1.108 352 K HN 0.670 nan 8.250 nan 0.000 0.433 353 L N 3.726 125.004 121.223 0.092 0.000 2.372 353 L HA 0.484 4.823 4.340 -0.000 0.000 0.274 353 L C -1.385 175.509 176.870 0.040 0.000 0.988 353 L CA 0.173 55.050 54.840 0.062 0.000 0.833 353 L CB 1.645 43.723 42.059 0.033 0.000 1.236 353 L HN 0.844 nan 8.230 nan 0.000 0.410 354 S N 2.758 118.461 115.700 0.005 0.000 2.732 354 S HA 0.508 4.978 4.470 -0.000 0.000 0.293 354 S C 0.514 175.067 174.600 -0.077 0.000 1.159 354 S CA -0.847 57.343 58.200 -0.017 0.000 0.847 354 S CB 1.637 64.828 63.200 -0.016 0.000 1.169 354 S HN 0.583 nan 8.310 nan 0.000 0.501 355 K N -0.157 120.200 120.400 -0.072 0.000 2.062 355 K HA 0.104 4.424 4.320 -0.000 0.000 0.205 355 K C 0.827 177.331 176.600 -0.160 0.000 1.051 355 K CA 0.785 57.009 56.287 -0.105 0.000 0.941 355 K CB 0.072 32.529 32.500 -0.072 0.000 0.719 355 K HN 0.501 nan 8.250 nan 0.000 0.440 356 R N -0.793 119.631 120.500 -0.127 0.000 2.732 356 R HA 0.177 4.517 4.340 -0.000 0.000 0.278 356 R C 0.525 176.751 176.300 -0.124 0.000 0.976 356 R CA -0.410 55.617 56.100 -0.122 0.000 0.963 356 R CB 0.682 30.969 30.300 -0.021 0.000 1.150 356 R HN -0.035 nan 8.270 nan 0.000 0.478 357 F N 0.277 120.240 119.950 0.021 0.000 2.102 357 F HA -0.113 4.413 4.527 -0.001 0.000 0.298 357 F C 0.653 176.464 175.800 0.018 0.000 1.105 357 F CA 0.983 58.998 58.000 0.023 0.000 1.239 357 F CB 0.202 39.215 39.000 0.022 0.000 0.991 357 F HN 0.433 nan 8.300 nan 0.000 0.474 358 D N -0.294 120.224 120.400 0.197 0.000 2.217 358 D HA 0.099 4.739 4.640 -0.000 0.000 0.248 358 D C -0.266 176.072 176.300 0.064 0.000 1.008 358 D CA -0.496 53.571 54.000 0.112 0.000 0.914 358 D CB 0.908 41.754 40.800 0.078 0.000 1.182 358 D HN -0.034 nan 8.370 nan 0.000 0.451 359 Q N 0.911 120.742 119.800 0.051 0.000 2.377 359 Q HA -0.260 4.080 4.340 -0.000 0.000 0.368 359 Q C -1.188 174.821 176.000 0.016 0.000 1.284 359 Q CA 0.840 56.661 55.803 0.030 0.000 1.172 359 Q CB -0.488 28.267 28.738 0.028 0.000 1.331 359 Q HN 0.346 nan 8.270 nan 0.000 0.311 360 D N 0.582 120.986 120.400 0.006 0.000 2.523 360 D HA 0.558 5.198 4.640 -0.000 0.000 0.236 360 D C -0.658 175.621 176.300 -0.035 0.000 1.094 360 D CA -0.655 53.339 54.000 -0.009 0.000 0.942 360 D CB 1.217 42.015 40.800 -0.003 0.000 1.447 360 D HN 0.433 nan 8.370 nan 0.000 0.479 361 I N -0.726 119.821 120.570 -0.038 0.000 2.577 361 I HA 0.525 4.695 4.170 -0.000 0.000 0.305 361 I C -0.266 175.832 176.117 -0.032 0.000 0.986 361 I CA -0.325 60.941 61.300 -0.057 0.000 1.189 361 I CB 1.659 39.627 38.000 -0.055 0.000 1.355 361 I HN 0.063 nan 8.210 nan 0.000 0.476 362 S N 4.349 120.028 115.700 -0.034 0.000 2.562 362 S HA 0.328 4.798 4.470 -0.000 0.000 0.281 362 S C 0.975 175.573 174.600 -0.003 0.000 1.333 362 S CA -0.010 58.185 58.200 -0.008 0.000 1.052 362 S CB 1.501 64.698 63.200 -0.005 0.000 0.884 362 S HN 0.832 nan 8.310 nan 0.000 0.506 363 A N 3.571 126.398 122.820 0.013 0.000 1.871 363 A HA 0.332 4.652 4.320 -0.000 0.000 0.211 363 A C 0.496 178.069 177.584 -0.019 0.000 1.207 363 A CA 0.569 52.614 52.037 0.014 0.000 0.620 363 A CB 0.099 19.140 19.000 0.070 0.000 0.860 363 A HN 0.594 nan 8.150 nan 0.000 0.450 364 V N -0.952 118.953 119.914 -0.016 0.000 2.588 364 V HA 0.434 4.553 4.120 -0.000 0.000 0.304 364 V C -0.982 175.146 176.094 0.056 0.000 1.042 364 V CA -0.876 61.416 62.300 -0.013 0.000 0.877 364 V CB 1.068 32.851 31.823 -0.067 0.000 0.996 364 V HN 0.367 nan 8.190 nan 0.000 0.425 365 C N 4.047 123.402 119.300 0.091 0.000 2.322 365 C HA 0.874 5.334 4.460 -0.000 0.000 0.324 365 C C 0.574 175.611 174.990 0.079 0.000 1.249 365 C CA -0.090 58.978 59.018 0.084 0.000 1.453 365 C CB -0.188 27.571 27.740 0.032 0.000 2.145 365 C HN 1.139 nan 8.230 nan 0.000 0.466 366 G N 4.663 113.479 108.800 0.026 0.000 2.544 366 G HA2 0.615 4.575 3.960 -0.000 0.000 0.313 366 G HA3 0.615 4.575 3.960 -0.000 0.000 0.313 366 G C -0.967 173.749 174.900 -0.308 0.000 1.316 366 G CA -0.189 44.707 45.100 -0.339 0.000 0.944 366 G HN 0.886 nan 8.290 nan 0.000 0.489 367 C N 2.475 121.510 119.300 -0.442 0.000 2.369 367 C HA 0.738 5.197 4.460 -0.000 0.000 0.322 367 C C -0.518 174.285 174.990 -0.312 0.000 1.258 367 C CA -0.688 58.144 59.018 -0.310 0.000 1.487 367 C CB 0.183 27.799 27.740 -0.206 0.000 2.165 367 C HN 0.610 nan 8.230 nan 0.000 0.483 368 L N 3.904 124.967 121.223 -0.267 0.000 2.386 368 L HA 0.626 4.966 4.340 -0.000 0.000 0.271 368 L C -0.333 176.397 176.870 -0.233 0.000 0.993 368 L CA -0.114 54.521 54.840 -0.342 0.000 0.819 368 L CB 1.179 42.853 42.059 -0.641 0.000 1.294 368 L HN 0.569 nan 8.230 nan 0.000 0.414 369 N N 3.211 121.802 118.700 -0.181 0.000 2.558 369 N HA 0.578 5.318 4.740 -0.000 0.000 0.285 369 N C -1.827 173.660 175.510 -0.038 0.000 1.112 369 N CA -0.257 52.775 53.050 -0.032 0.000 0.857 369 N CB 1.102 39.583 38.487 -0.010 0.000 1.376 369 N HN 0.531 nan 8.380 nan 0.000 0.526 370 L N 1.584 122.821 121.223 0.023 0.000 2.342 370 L HA 0.622 4.962 4.340 -0.000 0.000 0.271 370 L C 0.104 176.949 176.870 -0.041 0.000 1.008 370 L CA -0.831 53.998 54.840 -0.018 0.000 0.818 370 L CB 2.107 44.154 42.059 -0.019 0.000 1.296 370 L HN 0.314 nan 8.230 nan 0.000 0.427 371 T N 3.131 117.653 114.554 -0.054 0.000 2.859 371 T HA 0.594 4.944 4.350 -0.000 0.000 0.281 371 T C -0.208 174.441 174.700 -0.085 0.000 1.005 371 T CA -0.467 61.596 62.100 -0.062 0.000 1.025 371 T CB 1.620 70.469 68.868 -0.032 0.000 0.977 371 T HN 0.300 nan 8.240 nan 0.000 0.458 372 L N 2.874 124.039 121.223 -0.095 0.000 2.318 372 L HA 0.449 4.789 4.340 -0.000 0.000 0.277 372 L C 0.243 177.088 176.870 -0.040 0.000 1.008 372 L CA -0.965 53.825 54.840 -0.084 0.000 0.846 372 L CB 1.306 43.286 42.059 -0.132 0.000 1.220 372 L HN 0.480 nan 8.230 nan 0.000 0.423 373 K N 3.190 123.577 120.400 -0.021 0.000 2.054 373 K HA 0.210 4.530 4.320 -0.000 0.000 0.242 373 K C 0.815 177.415 176.600 0.000 0.000 1.157 373 K CA 0.185 56.467 56.287 -0.008 0.000 1.079 373 K CB -0.251 32.248 32.500 -0.003 0.000 1.331 373 K HN 0.719 nan 8.250 nan 0.000 0.317 374 G N 3.256 112.055 108.800 -0.002 0.000 2.172 374 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 374 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 374 G C 0.420 175.336 174.900 0.026 0.000 0.743 374 G CA 0.837 45.942 45.100 0.009 0.000 1.146 374 G HN 1.144 nan 8.290 nan 0.000 0.327 375 S N -1.048 114.675 115.700 0.038 0.000 2.769 375 S HA -0.267 4.203 4.470 -0.000 0.000 0.264 375 S C 0.869 175.523 174.600 0.091 0.000 1.288 375 S CA 2.565 60.816 58.200 0.084 0.000 1.378 375 S CB -1.010 62.237 63.200 0.078 0.000 1.702 375 S HN 1.350 nan 8.310 nan 0.000 0.656 376 K N 1.287 121.718 120.400 0.052 0.000 2.185 376 K HA 0.663 4.983 4.320 -0.000 0.000 0.269 376 K C -0.108 176.512 176.600 0.033 0.000 0.987 376 K CA -0.442 55.874 56.287 0.048 0.000 0.865 376 K CB 0.763 33.280 32.500 0.028 0.000 1.090 376 K HN 0.443 nan 8.250 nan 0.000 0.450 377 I N 4.428 125.029 120.570 0.052 0.000 2.576 377 I HA -0.082 4.087 4.170 -0.000 0.000 0.288 377 I C 1.388 177.508 176.117 0.004 0.000 1.126 377 I CA 0.262 61.579 61.300 0.029 0.000 1.362 377 I CB 0.529 38.567 38.000 0.063 0.000 1.419 377 I HN 0.710 nan 8.210 nan 0.000 0.533 378 E N 3.941 124.134 120.200 -0.012 0.000 2.022 378 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 378 E C 0.502 177.096 176.600 -0.011 0.000 0.973 378 E CA 1.107 57.500 56.400 -0.011 0.000 0.816 378 E CB 0.351 30.041 29.700 -0.015 0.000 0.781 378 E HN 0.670 nan 8.360 nan 0.000 0.456 379 T N -1.097 113.447 114.554 -0.016 0.000 2.908 379 T HA 0.766 5.116 4.350 -0.000 0.000 0.290 379 T C -0.638 174.051 174.700 -0.019 0.000 1.034 379 T CA -0.935 61.157 62.100 -0.013 0.000 1.010 379 T CB 2.215 71.078 68.868 -0.008 0.000 1.068 379 T HN 0.157 nan 8.240 nan 0.000 0.481 380 A N 1.976 124.786 122.820 -0.016 0.000 2.385 380 A HA 0.712 5.032 4.320 -0.000 0.000 0.290 380 A C -0.426 177.152 177.584 -0.010 0.000 1.094 380 A CA -0.938 51.084 52.037 -0.023 0.000 0.729 380 A CB 1.039 20.020 19.000 -0.032 0.000 1.194 380 A HN 0.744 nan 8.150 nan 0.000 0.442 381 R N 2.214 122.700 120.500 -0.023 0.000 2.275 381 R HA 0.576 4.916 4.340 -0.000 0.000 0.326 381 R C -1.463 174.810 176.300 -0.045 0.000 0.973 381 R CA -0.222 55.870 56.100 -0.013 0.000 0.854 381 R CB 1.253 31.547 30.300 -0.010 0.000 1.156 381 R HN 0.668 nan 8.270 nan 0.000 0.487 382 I N 2.541 123.110 120.570 -0.002 0.000 2.448 382 I HA 0.397 4.567 4.170 -0.000 0.000 0.281 382 I C -0.464 175.644 176.117 -0.015 0.000 1.027 382 I CA -0.403 60.877 61.300 -0.034 0.000 1.111 382 I CB 1.957 40.036 38.000 0.131 0.000 1.236 382 I HN 0.564 nan 8.210 nan 0.000 0.452 383 A N 6.216 128.923 122.820 -0.187 0.000 2.374 383 A HA 0.912 5.232 4.320 -0.000 0.000 0.317 383 A C -1.365 175.992 177.584 -0.378 0.000 1.094 383 A CA -0.364 51.613 52.037 -0.101 0.000 0.765 383 A CB 1.063 20.041 19.000 -0.037 0.000 1.268 383 A HN 0.513 nan 8.150 nan 0.000 0.438 384 F N 0.241 120.204 119.950 0.022 0.000 2.565 384 F HA 0.628 5.155 4.527 -0.001 0.000 0.313 384 F C 0.814 176.545 175.800 -0.116 0.000 1.091 384 F CA -0.235 57.683 58.000 -0.136 0.000 0.915 384 F CB 2.811 41.526 39.000 -0.475 0.000 1.208 384 F HN 0.786 nan 8.300 nan 0.000 0.453 385 G N -0.082 108.770 108.800 0.087 0.000 2.454 385 G HA2 0.480 4.440 3.960 -0.000 0.000 0.329 385 G HA3 0.480 4.440 3.960 -0.000 0.000 0.329 385 G C 0.544 175.441 174.900 -0.005 0.000 1.177 385 G CA -0.359 44.753 45.100 0.019 0.000 0.951 385 G HN 1.268 nan 8.290 nan 0.000 0.485 386 G N 0.069 108.852 108.800 -0.028 0.000 2.184 386 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.264 386 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.264 386 G C 1.105 175.943 174.900 -0.102 0.000 0.975 386 G CA 0.964 46.035 45.100 -0.049 0.000 0.642 386 G HN 0.501 nan 8.290 nan 0.000 0.536 387 M N -0.177 119.330 119.600 -0.155 0.000 2.367 387 M HA 0.602 5.082 4.480 -0.000 0.000 0.256 387 M C 1.008 177.290 176.300 -0.029 0.000 1.091 387 M CA 1.201 56.343 55.300 -0.264 0.000 1.049 387 M CB 0.237 32.334 32.600 -0.838 0.000 1.406 387 M HN 1.036 nan 8.290 nan 0.000 0.498 388 A N -1.358 121.491 122.820 0.049 0.000 2.581 388 A HA 0.673 4.993 4.320 -0.000 0.000 0.290 388 A C 0.816 178.447 177.584 0.079 0.000 1.119 388 A CA -0.062 52.047 52.037 0.120 0.000 0.670 388 A CB -0.278 18.882 19.000 0.267 0.000 1.280 388 A HN 0.236 nan 8.150 nan 0.000 0.425 389 G N -0.880 107.970 108.800 0.083 0.000 2.470 389 G HA2 0.329 4.289 3.960 -0.000 0.000 0.220 389 G HA3 0.329 4.289 3.960 -0.000 0.000 0.220 389 G C 0.678 175.707 174.900 0.214 0.000 1.121 389 G CA 1.791 46.975 45.100 0.141 0.000 0.766 389 G HN 1.995 nan 8.290 nan 0.000 0.553 390 V N -3.685 116.316 119.914 0.145 0.000 3.040 390 V HA 0.755 4.875 4.120 -0.000 0.000 0.312 390 V C -2.836 173.283 176.094 0.043 0.000 1.115 390 V CA -2.918 59.437 62.300 0.092 0.000 0.998 390 V CB 2.487 34.404 31.823 0.156 0.000 1.042 390 V HN -0.084 nan 8.190 nan 0.000 0.433 391 P HA 0.411 nan 4.420 nan 0.000 0.276 391 P C -1.214 176.138 177.300 0.086 0.000 1.230 391 P CA 0.003 63.068 63.100 -0.059 0.000 0.776 391 P CB 0.742 32.284 31.700 -0.263 0.000 0.888 392 K N 1.355 121.878 120.400 0.205 0.000 2.575 392 K HA 0.483 4.802 4.320 -0.000 0.000 0.279 392 K C -0.640 176.151 176.600 0.318 0.000 0.969 392 K CA -1.154 55.284 56.287 0.251 0.000 0.868 392 K CB 1.590 34.232 32.500 0.238 0.000 1.457 392 K HN 0.130 nan 8.250 nan 0.000 0.426 393 R N 0.492 121.127 120.500 0.225 0.000 2.641 393 R HA 0.281 4.621 4.340 -0.000 0.000 0.269 393 R C -0.230 176.217 176.300 0.244 0.000 1.074 393 R CA -0.163 56.069 56.100 0.220 0.000 1.133 393 R CB 1.135 31.515 30.300 0.133 0.000 1.029 393 R HN 0.745 nan 8.270 nan 0.000 0.488 394 A N 2.105 125.122 122.820 0.329 0.000 2.798 394 A HA 0.355 4.675 4.320 -0.000 0.000 0.316 394 A C 1.140 178.825 177.584 0.168 0.000 1.506 394 A CA -0.025 52.165 52.037 0.254 0.000 1.162 394 A CB 0.225 19.558 19.000 0.555 0.000 1.138 394 A HN 0.901 nan 8.150 nan 0.000 0.532 395 A N 2.530 125.381 122.820 0.053 0.000 1.865 395 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 395 A C 2.434 180.051 177.584 0.056 0.000 1.191 395 A CA 2.182 54.247 52.037 0.045 0.000 0.623 395 A CB -0.873 18.131 19.000 0.008 0.000 0.826 395 A HN 1.428 nan 8.150 nan 0.000 0.444 396 A N -1.392 121.457 122.820 0.047 0.000 1.883 396 A HA -0.083 4.236 4.320 -0.000 0.000 0.217 396 A C 2.101 179.759 177.584 0.123 0.000 1.186 396 A CA 1.775 53.849 52.037 0.063 0.000 0.624 396 A CB -0.786 18.241 19.000 0.045 0.000 0.822 396 A HN 0.680 nan 8.150 nan 0.000 0.444 397 F N 0.687 120.658 119.950 0.035 0.000 2.171 397 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 397 F C 2.185 178.025 175.800 0.066 0.000 1.090 397 F CA 1.992 60.033 58.000 0.068 0.000 1.293 397 F CB -0.283 38.791 39.000 0.123 0.000 1.013 397 F HN 0.376 nan 8.300 nan 0.000 0.486 398 E N 0.039 120.288 120.200 0.082 0.000 2.031 398 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 398 E C 2.411 178.971 176.600 -0.067 0.000 0.994 398 E CA 1.175 57.565 56.400 -0.016 0.000 0.800 398 E CB -0.495 29.238 29.700 0.056 0.000 0.752 398 E HN 0.449 nan 8.360 nan 0.000 0.447 399 A N 1.378 124.184 122.820 -0.023 0.000 1.892 399 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 399 A C 2.358 179.911 177.584 -0.052 0.000 1.188 399 A CA 2.077 54.099 52.037 -0.025 0.000 0.631 399 A CB -0.865 18.132 19.000 -0.004 0.000 0.822 399 A HN 0.334 nan 8.150 nan 0.000 0.447 400 A N -1.893 120.882 122.820 -0.075 0.000 2.172 400 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 400 A C 1.868 179.377 177.584 -0.125 0.000 1.154 400 A CA 1.454 53.440 52.037 -0.085 0.000 0.701 400 A CB -0.300 18.655 19.000 -0.075 0.000 0.789 400 A HN 0.426 nan 8.150 nan 0.000 0.465 401 L N -0.606 120.516 121.223 -0.169 0.000 2.408 401 L HA 0.334 4.674 4.340 -0.000 0.000 0.215 401 L C 0.665 177.496 176.870 -0.067 0.000 1.081 401 L CA 0.396 55.137 54.840 -0.165 0.000 0.840 401 L CB -0.251 41.647 42.059 -0.268 0.000 1.002 401 L HN 0.321 nan 8.230 nan 0.000 0.468 402 I N -0.189 120.350 120.570 -0.052 0.000 2.710 402 I HA 0.251 4.421 4.170 -0.000 0.000 0.286 402 I C 1.628 177.738 176.117 -0.011 0.000 1.181 402 I CA 0.845 62.131 61.300 -0.023 0.000 1.430 402 I CB -0.182 37.806 38.000 -0.019 0.000 1.367 402 I HN 0.395 nan 8.210 nan 0.000 0.577 403 G N 3.280 112.081 108.800 0.002 0.000 2.253 403 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.251 403 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.251 403 G C 0.390 175.300 174.900 0.018 0.000 0.998 403 G CA -0.339 44.766 45.100 0.008 0.000 0.621 403 G HN 0.573 nan 8.290 nan 0.000 0.524 404 Q N 0.880 120.692 119.800 0.020 0.000 2.396 404 Q HA 0.433 4.773 4.340 -0.000 0.000 0.221 404 Q C -0.388 175.650 176.000 0.064 0.000 1.025 404 Q CA -0.289 55.532 55.803 0.031 0.000 0.946 404 Q CB 0.397 29.145 28.738 0.016 0.000 1.224 404 Q HN 0.333 nan 8.270 nan 0.000 0.539 405 D N 0.465 120.904 120.400 0.066 0.000 2.304 405 D HA 0.109 4.749 4.640 -0.000 0.000 0.250 405 D C -0.836 175.553 176.300 0.149 0.000 1.107 405 D CA -0.205 53.853 54.000 0.097 0.000 0.885 405 D CB 0.245 41.082 40.800 0.061 0.000 1.192 405 D HN 0.241 nan 8.370 nan 0.000 0.436 406 F N 4.467 124.436 119.950 0.032 0.000 2.651 406 F HA 0.193 4.720 4.527 -0.000 0.000 0.347 406 F C 0.443 176.272 175.800 0.049 0.000 1.284 406 F CA 0.073 58.104 58.000 0.052 0.000 1.175 406 F CB -0.376 38.662 39.000 0.063 0.000 1.542 406 F HN 0.114 nan 8.300 nan 0.000 0.661 407 R N 2.812 123.195 120.500 -0.196 0.000 2.817 407 R HA 0.170 4.509 4.340 -0.000 0.000 0.268 407 R C 0.955 177.129 176.300 -0.210 0.000 1.027 407 R CA -0.557 55.421 56.100 -0.204 0.000 0.928 407 R CB 1.604 31.863 30.300 -0.068 0.000 1.228 407 R HN 0.530 nan 8.270 nan 0.000 0.469 408 E N 0.548 120.654 120.200 -0.156 0.000 2.072 408 E HA -0.192 4.157 4.350 -0.000 0.000 0.191 408 E C 0.675 177.249 176.600 -0.043 0.000 0.985 408 E CA 2.100 58.438 56.400 -0.102 0.000 0.801 408 E CB 0.098 29.756 29.700 -0.071 0.000 0.750 408 E HN 0.610 nan 8.360 nan 0.000 0.452 409 D N -0.172 120.209 120.400 -0.031 0.000 2.219 409 D HA -0.145 4.494 4.640 -0.000 0.000 0.205 409 D C 1.671 177.974 176.300 0.004 0.000 0.970 409 D CA 1.250 55.246 54.000 -0.007 0.000 0.851 409 D CB -0.591 40.206 40.800 -0.005 0.000 0.943 409 D HN 0.160 nan 8.370 nan 0.000 0.488 410 T N 2.267 116.817 114.554 -0.008 0.000 2.569 410 T HA -0.117 4.232 4.350 -0.000 0.000 0.263 410 T C 2.105 176.819 174.700 0.024 0.000 1.074 410 T CA 1.122 63.223 62.100 0.003 0.000 1.176 410 T CB -0.186 68.680 68.868 -0.003 0.000 0.863 410 T HN 0.078 nan 8.240 nan 0.000 0.410 411 I N 2.264 122.851 120.570 0.029 0.000 2.145 411 I HA -0.248 3.922 4.170 -0.000 0.000 0.244 411 I C 3.004 179.221 176.117 0.166 0.000 1.075 411 I CA 1.641 63.011 61.300 0.116 0.000 1.332 411 I CB -1.939 36.142 38.000 0.134 0.000 1.033 411 I HN 0.231 nan 8.210 nan 0.000 0.410 412 A N 1.125 124.001 122.820 0.094 0.000 1.903 412 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 412 A C 2.567 180.204 177.584 0.088 0.000 1.191 412 A CA 2.861 54.945 52.037 0.078 0.000 0.638 412 A CB -0.940 18.083 19.000 0.039 0.000 0.823 412 A HN 0.497 nan 8.150 nan 0.000 0.451 413 A N -0.837 122.027 122.820 0.074 0.000 1.968 413 A HA 0.301 4.621 4.320 -0.000 0.000 0.217 413 A C 2.357 179.999 177.584 0.097 0.000 1.169 413 A CA 1.728 53.804 52.037 0.066 0.000 0.638 413 A CB -0.735 18.290 19.000 0.041 0.000 0.812 413 A HN 1.133 nan 8.150 nan 0.000 0.446 414 A N -0.492 122.412 122.820 0.140 0.000 2.167 414 A HA 0.229 4.549 4.320 -0.000 0.000 0.214 414 A C 1.945 179.771 177.584 0.405 0.000 1.151 414 A CA 0.619 52.776 52.037 0.200 0.000 0.735 414 A CB -0.501 18.527 19.000 0.047 0.000 0.802 414 A HN 0.451 nan 8.150 nan 0.000 0.467 415 L N -0.252 121.173 121.223 0.337 0.000 2.021 415 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 415 L C -0.462 176.460 176.870 0.086 0.000 1.074 415 L CA 1.815 56.767 54.840 0.186 0.000 0.760 415 L CB -1.521 40.586 42.059 0.080 0.000 0.889 415 L HN 0.231 nan 8.230 nan 0.000 0.433 416 P HA -0.196 nan 4.420 nan 0.000 0.218 416 P C 1.815 179.154 177.300 0.065 0.000 1.146 416 P CA 1.335 64.466 63.100 0.051 0.000 0.813 416 P CB 0.008 31.738 31.700 0.050 0.000 0.778 417 L N -1.770 119.537 121.223 0.140 0.000 2.265 417 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 417 L C 2.334 179.275 176.870 0.117 0.000 1.117 417 L CA 0.968 55.901 54.840 0.155 0.000 0.782 417 L CB -0.749 41.454 42.059 0.240 0.000 0.914 417 L HN -0.006 nan 8.230 nan 0.000 0.441 418 L N -0.605 120.650 121.223 0.054 0.000 2.083 418 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 418 L C 2.773 179.657 176.870 0.024 0.000 1.083 418 L CA 1.123 55.957 54.840 -0.010 0.000 0.752 418 L CB -0.622 41.306 42.059 -0.219 0.000 0.899 418 L HN 0.271 nan 8.230 nan 0.000 0.433 419 A N -0.938 121.879 122.820 -0.005 0.000 2.070 419 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 419 A C 2.184 179.764 177.584 -0.008 0.000 1.159 419 A CA 1.397 53.432 52.037 -0.004 0.000 0.656 419 A CB -0.311 18.682 19.000 -0.012 0.000 0.800 419 A HN 0.476 nan 8.150 nan 0.000 0.453 420 Q N -0.818 118.975 119.800 -0.012 0.000 2.163 420 Q HA -0.100 4.240 4.340 -0.000 0.000 0.198 420 Q C 1.218 177.158 176.000 -0.100 0.000 0.954 420 Q CA 1.126 56.909 55.803 -0.034 0.000 0.851 420 Q CB 0.052 28.783 28.738 -0.012 0.000 0.928 420 Q HN 0.571 nan 8.270 nan 0.000 0.459 421 D N -0.577 119.723 120.400 -0.166 0.000 2.123 421 D HA -0.047 4.593 4.640 -0.000 0.000 0.200 421 D C -0.274 175.590 176.300 -0.727 0.000 0.976 421 D CA 1.059 54.777 54.000 -0.470 0.000 0.831 421 D CB 0.292 40.742 40.800 -0.583 0.000 0.974 421 D HN 0.034 nan 8.370 nan 0.000 0.469 422 F N -0.661 119.247 119.950 -0.071 0.000 2.551 422 F HA 0.352 4.878 4.527 -0.000 0.000 0.316 422 F C 0.115 175.861 175.800 -0.090 0.000 1.089 422 F CA -0.845 57.101 58.000 -0.091 0.000 0.915 422 F CB 2.156 41.058 39.000 -0.163 0.000 1.186 422 F HN -0.508 nan 8.300 nan 0.000 0.456 423 T N 3.045 117.663 114.554 0.107 0.000 3.155 423 T HA 0.371 4.721 4.350 -0.000 0.000 0.384 423 T C -2.553 172.163 174.700 0.026 0.000 1.351 423 T CA -1.294 60.830 62.100 0.040 0.000 1.198 423 T CB 0.390 69.265 68.868 0.012 0.000 1.106 423 T HN 0.145 nan 8.240 nan 0.000 0.564 424 P HA 0.325 nan 4.420 nan 0.000 0.272 424 P C -0.414 176.865 177.300 -0.035 0.000 1.230 424 P CA -0.760 62.318 63.100 -0.036 0.000 0.788 424 P CB 0.579 32.227 31.700 -0.087 0.000 0.949 425 L N 0.567 121.763 121.223 -0.044 0.000 2.416 425 L HA 0.436 4.775 4.340 -0.000 0.000 0.263 425 L C 0.566 177.417 176.870 -0.033 0.000 1.065 425 L CA 0.017 54.831 54.840 -0.042 0.000 0.798 425 L CB 0.624 42.647 42.059 -0.061 0.000 1.267 425 L HN 0.323 nan 8.230 nan 0.000 0.467 426 S N -0.123 115.560 115.700 -0.028 0.000 2.537 426 S HA 0.768 5.238 4.470 -0.000 0.000 0.301 426 S C -1.105 173.482 174.600 -0.022 0.000 1.092 426 S CA -0.633 57.556 58.200 -0.018 0.000 1.048 426 S CB 1.982 65.174 63.200 -0.014 0.000 1.053 426 S HN 0.696 nan 8.310 nan 0.000 0.501 427 D N 0.121 120.511 120.400 -0.016 0.000 2.851 427 D HA 0.131 4.771 4.640 -0.000 0.000 0.339 427 D C 0.990 177.281 176.300 -0.016 0.000 1.347 427 D CA -0.771 53.218 54.000 -0.018 0.000 0.888 427 D CB -0.335 40.454 40.800 -0.020 0.000 1.431 427 D HN 0.384 nan 8.370 nan 0.000 0.509 428 M N -0.344 119.246 119.600 -0.015 0.000 2.358 428 M HA -0.000 4.480 4.480 -0.000 0.000 0.264 428 M C 0.946 177.232 176.300 -0.022 0.000 1.064 428 M CA 1.412 56.701 55.300 -0.018 0.000 1.093 428 M CB -0.993 31.600 32.600 -0.013 0.000 1.401 428 M HN 0.436 nan 8.290 nan 0.000 0.440 429 R N 1.038 121.530 120.500 -0.014 0.000 2.100 429 R HA 0.466 4.805 4.340 -0.000 0.000 0.220 429 R C 0.625 176.920 176.300 -0.008 0.000 1.091 429 R CA 0.961 57.055 56.100 -0.011 0.000 0.986 429 R CB 0.074 30.375 30.300 0.002 0.000 0.888 429 R HN 0.530 nan 8.270 nan 0.000 0.444 430 A N 0.477 123.302 122.820 0.009 0.000 2.599 430 A HA 0.360 4.680 4.320 -0.000 0.000 0.294 430 A C -0.772 176.836 177.584 0.040 0.000 1.055 430 A CA -0.767 51.297 52.037 0.045 0.000 0.683 430 A CB 1.148 20.278 19.000 0.216 0.000 1.278 430 A HN 0.148 nan 8.150 nan 0.000 0.412 431 S N 0.861 116.589 115.700 0.046 0.000 2.601 431 S HA 0.578 5.048 4.470 -0.000 0.000 0.271 431 S C 1.373 176.010 174.600 0.061 0.000 1.305 431 S CA 0.167 58.390 58.200 0.038 0.000 1.022 431 S CB 1.426 64.638 63.200 0.021 0.000 0.940 431 S HN 2.184 nan 8.310 nan 0.000 0.525 432 A N 2.670 125.501 122.820 0.018 0.000 1.892 432 A HA -0.000 4.320 4.320 -0.000 0.000 0.218 432 A C 2.443 180.024 177.584 -0.005 0.000 1.188 432 A CA 2.220 54.253 52.037 -0.006 0.000 0.631 432 A CB -1.788 17.202 19.000 -0.017 0.000 0.822 432 A HN 1.474 nan 8.150 nan 0.000 0.447 433 A N -1.610 121.220 122.820 0.017 0.000 1.917 433 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 433 A C 2.182 179.791 177.584 0.041 0.000 1.182 433 A CA 1.935 53.983 52.037 0.019 0.000 0.633 433 A CB -0.848 18.170 19.000 0.029 0.000 0.819 433 A HN 0.788 nan 8.150 nan 0.000 0.448 434 Y N 0.126 120.392 120.300 -0.058 0.000 2.163 434 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 434 Y C 2.521 178.374 175.900 -0.079 0.000 1.136 434 Y CA 1.885 59.948 58.100 -0.061 0.000 1.147 434 Y CB -0.447 37.980 38.460 -0.055 0.000 0.987 434 Y HN 0.258 nan 8.280 nan 0.000 0.509 435 R N -0.806 119.625 120.500 -0.115 0.000 2.094 435 R HA -0.268 4.071 4.340 -0.000 0.000 0.239 435 R C 2.278 178.404 176.300 -0.290 0.000 1.137 435 R CA 2.147 58.111 56.100 -0.225 0.000 0.943 435 R CB -0.498 29.724 30.300 -0.131 0.000 0.850 435 R HN 0.387 nan 8.270 nan 0.000 0.433 436 M N 1.082 120.556 119.600 -0.210 0.000 2.126 436 M HA -0.237 4.243 4.480 -0.000 0.000 0.259 436 M C 1.893 178.052 176.300 -0.235 0.000 1.073 436 M CA 1.809 56.979 55.300 -0.217 0.000 1.103 436 M CB -0.814 31.710 32.600 -0.127 0.000 1.284 436 M HN 0.090 nan 8.290 nan 0.000 0.420 437 N N -0.129 118.462 118.700 -0.182 0.000 2.133 437 N HA -0.206 4.533 4.740 -0.000 0.000 0.193 437 N C 1.468 176.843 175.510 -0.225 0.000 1.012 437 N CA 2.107 55.058 53.050 -0.166 0.000 0.871 437 N CB -0.164 38.262 38.487 -0.102 0.000 1.011 437 N HN 0.525 nan 8.380 nan 0.000 0.435 438 A N 0.524 123.133 122.820 -0.352 0.000 1.930 438 A HA 0.189 4.509 4.320 -0.000 0.000 0.215 438 A C 2.464 179.916 177.584 -0.219 0.000 1.176 438 A CA 1.473 53.298 52.037 -0.353 0.000 0.632 438 A CB -0.803 17.850 19.000 -0.579 0.000 0.819 438 A HN 0.445 nan 8.150 nan 0.000 0.445 439 A N -0.307 122.342 122.820 -0.286 0.000 1.873 439 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 439 A C 2.131 179.618 177.584 -0.162 0.000 1.193 439 A CA 1.970 53.814 52.037 -0.321 0.000 0.629 439 A CB -0.741 17.750 19.000 -0.848 0.000 0.826 439 A HN 0.627 nan 8.150 nan 0.000 0.447 440 Q N -0.860 118.811 119.800 -0.215 0.000 2.030 440 Q HA -0.131 4.208 4.340 -0.000 0.000 0.204 440 Q C 2.418 178.374 176.000 -0.072 0.000 0.986 440 Q CA 1.661 57.368 55.803 -0.160 0.000 0.843 440 Q CB -0.454 28.199 28.738 -0.141 0.000 0.904 440 Q HN 0.693 nan 8.270 nan 0.000 0.420 441 A N 0.427 123.199 122.820 -0.080 0.000 2.032 441 A HA -0.226 4.094 4.320 -0.000 0.000 0.221 441 A C 1.982 179.537 177.584 -0.048 0.000 1.165 441 A CA 1.527 53.527 52.037 -0.061 0.000 0.645 441 A CB -0.527 18.420 19.000 -0.089 0.000 0.807 441 A HN 0.351 nan 8.150 nan 0.000 0.453 442 M N -0.992 118.600 119.600 -0.013 0.000 2.200 442 M HA -0.094 4.385 4.480 -0.000 0.000 0.265 442 M C 2.545 178.936 176.300 0.153 0.000 1.066 442 M CA 1.165 56.476 55.300 0.018 0.000 1.127 442 M CB -0.347 32.378 32.600 0.209 0.000 1.379 442 M HN 0.494 nan 8.290 nan 0.000 0.420 443 A N 0.714 123.636 122.820 0.171 0.000 1.883 443 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 443 A C 2.062 179.789 177.584 0.238 0.000 1.186 443 A CA 1.491 53.679 52.037 0.251 0.000 0.624 443 A CB -1.018 18.120 19.000 0.230 0.000 0.822 443 A HN 0.458 nan 8.150 nan 0.000 0.444 444 L N -1.173 120.124 121.223 0.124 0.000 2.131 444 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 444 L C 2.805 179.709 176.870 0.057 0.000 1.092 444 L CA 1.607 56.492 54.840 0.074 0.000 0.759 444 L CB -0.451 41.623 42.059 0.025 0.000 0.903 444 L HN 0.491 nan 8.230 nan 0.000 0.435 445 R N -0.675 119.837 120.500 0.019 0.000 2.092 445 R HA -0.230 4.110 4.340 -0.000 0.000 0.231 445 R C 2.426 178.790 176.300 0.105 0.000 1.119 445 R CA 1.476 57.543 56.100 -0.054 0.000 0.970 445 R CB -0.380 29.714 30.300 -0.344 0.000 0.864 445 R HN 0.247 nan 8.270 nan 0.000 0.440 446 Y N 1.249 121.643 120.300 0.158 0.000 2.128 446 Y HA -0.287 4.263 4.550 -0.000 0.000 0.284 446 Y C 2.093 178.151 175.900 0.263 0.000 1.154 446 Y CA 2.156 60.445 58.100 0.315 0.000 1.149 446 Y CB -0.265 38.422 38.460 0.377 0.000 0.976 446 Y HN -0.027 nan 8.280 nan 0.000 0.505 447 V N -0.206 119.850 119.914 0.236 0.000 2.223 447 V HA -0.315 3.804 4.120 -0.000 0.000 0.244 447 V C 2.270 178.336 176.094 -0.047 0.000 1.045 447 V CA 2.205 64.453 62.300 -0.087 0.000 1.000 447 V CB -1.215 30.398 31.823 -0.350 0.000 0.635 447 V HN 0.289 nan 8.190 nan 0.000 0.445 448 R N 0.302 120.789 120.500 -0.022 0.000 2.133 448 R HA -0.231 4.109 4.340 -0.000 0.000 0.247 448 R C 2.481 178.782 176.300 0.002 0.000 1.151 448 R CA 2.092 58.183 56.100 -0.015 0.000 0.971 448 R CB -0.488 29.806 30.300 -0.010 0.000 0.866 448 R HN 0.742 nan 8.270 nan 0.000 0.447 449 E N 0.938 121.145 120.200 0.012 0.000 2.047 449 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 449 E C 1.867 178.461 176.600 -0.009 0.000 0.987 449 E CA 0.740 57.148 56.400 0.013 0.000 0.799 449 E CB 0.077 29.810 29.700 0.055 0.000 0.752 449 E HN 0.283 nan 8.360 nan 0.000 0.449 450 L N 0.777 121.982 121.223 -0.031 0.000 2.549 450 L HA -0.054 4.286 4.340 -0.000 0.000 0.229 450 L C 1.229 178.147 176.870 0.080 0.000 1.158 450 L CA 0.654 55.498 54.840 0.006 0.000 0.842 450 L CB -0.023 42.065 42.059 0.048 0.000 0.952 450 L HN 0.115 nan 8.230 nan 0.000 0.452 451 S N -1.265 114.471 115.700 0.060 0.000 2.651 451 S HA 0.378 4.848 4.470 -0.000 0.000 0.246 451 S C 1.211 175.824 174.600 0.021 0.000 1.039 451 S CA 0.136 58.364 58.200 0.047 0.000 1.013 451 S CB 0.870 64.091 63.200 0.035 0.000 0.861 451 S HN 0.447 nan 8.310 nan 0.000 0.485 452 G N 1.787 110.596 108.800 0.015 0.000 2.153 452 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.252 452 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.252 452 G C -0.159 174.745 174.900 0.007 0.000 0.994 452 G CA 0.354 45.460 45.100 0.009 0.000 0.698 452 G HN 0.717 nan 8.290 nan 0.000 0.521 453 E N 0.528 120.731 120.200 0.006 0.000 2.331 453 E HA 0.640 4.990 4.350 -0.000 0.000 0.272 453 E C 0.864 177.467 176.600 0.005 0.000 1.036 453 E CA -0.176 56.226 56.400 0.003 0.000 0.864 453 E CB 0.708 30.407 29.700 -0.001 0.000 1.035 453 E HN 0.830 nan 8.360 nan 0.000 0.408 454 A N 3.512 126.334 122.820 0.005 0.000 2.488 454 A HA 0.251 4.571 4.320 -0.000 0.000 0.249 454 A C 0.289 177.876 177.584 0.005 0.000 1.083 454 A CA -0.309 51.732 52.037 0.006 0.000 0.768 454 A CB 0.846 19.849 19.000 0.005 0.000 1.017 454 A HN 0.584 nan 8.150 nan 0.000 0.496 455 V N 1.534 121.453 119.914 0.008 0.000 3.157 455 V HA 0.292 4.412 4.120 -0.000 0.000 0.253 455 V C 0.860 176.958 176.094 0.007 0.000 1.637 455 V CA 0.900 63.201 62.300 0.001 0.000 1.058 455 V CB 0.138 31.961 31.823 -0.001 0.000 0.917 455 V HN 1.121 nan 8.190 nan 0.000 0.417 456 A N 0.054 122.886 122.820 0.019 0.000 2.258 456 A HA 0.586 4.906 4.320 -0.000 0.000 0.316 456 A C 0.962 178.553 177.584 0.013 0.000 1.279 456 A CA -0.052 52.002 52.037 0.028 0.000 0.876 456 A CB 1.470 20.493 19.000 0.039 0.000 1.170 456 A HN 0.058 nan 8.150 nan 0.000 0.520 457 V N 3.307 123.241 119.914 0.035 0.000 2.324 457 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 457 V C 2.106 178.158 176.094 -0.070 0.000 1.060 457 V CA 2.222 64.538 62.300 0.027 0.000 1.042 457 V CB -0.721 31.188 31.823 0.144 0.000 0.650 457 V HN 0.839 nan 8.190 nan 0.000 0.450 458 L N -0.309 120.813 121.223 -0.168 0.000 2.675 458 L HA -0.005 4.335 4.340 -0.000 0.000 0.238 458 L C 1.697 178.487 176.870 -0.132 0.000 1.155 458 L CA 0.826 55.512 54.840 -0.257 0.000 0.881 458 L CB -0.418 41.403 42.059 -0.398 0.000 1.008 458 L HN 0.448 nan 8.230 nan 0.000 0.443 459 E N -1.012 119.144 120.200 -0.073 0.000 2.583 459 E HA 0.127 4.477 4.350 -0.000 0.000 0.213 459 E C -0.100 176.482 176.600 -0.030 0.000 0.989 459 E CA -0.200 56.173 56.400 -0.044 0.000 0.991 459 E CB 1.136 30.821 29.700 -0.025 0.000 1.040 459 E HN 0.105 nan 8.360 nan 0.000 0.481 460 V N 2.785 122.681 119.914 -0.030 0.000 2.530 460 V HA 0.097 4.217 4.120 -0.000 0.000 0.282 460 V C 0.351 176.436 176.094 -0.014 0.000 1.048 460 V CA 0.019 62.311 62.300 -0.014 0.000 0.997 460 V CB 0.922 32.742 31.823 -0.004 0.000 0.987 460 V HN 0.244 nan 8.190 nan 0.000 0.477 461 M N 6.394 125.990 119.600 -0.008 0.000 2.120 461 M HA 0.365 4.845 4.480 -0.000 0.000 0.354 461 M C -1.274 175.027 176.300 0.001 0.000 1.287 461 M CA -1.977 53.320 55.300 -0.005 0.000 1.103 461 M CB -0.079 32.519 32.600 -0.004 0.000 1.623 461 M HN 0.540 nan 8.290 nan 0.000 0.471 462 P HA 0.000 nan 4.420 nan 0.000 0.216 462 P CA 0.000 63.106 63.100 0.010 0.000 0.800 462 P CB 0.000 31.707 31.700 0.012 0.000 0.726