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 2w54_1_G 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 E N 5.309 125.502 120.200 -0.012 0.000 2.171 2 E HA 0.736 5.086 4.350 -0.000 0.000 0.271 2 E C -1.277 175.308 176.600 -0.025 0.000 0.916 2 E CA -0.679 55.715 56.400 -0.011 0.000 0.774 2 E CB 1.681 31.378 29.700 -0.006 0.000 1.128 2 E HN 0.653 nan 8.360 nan 0.000 0.403 3 I N 0.496 121.056 120.570 -0.017 0.000 2.910 3 I HA 0.906 5.076 4.170 -0.000 0.000 0.310 3 I C -0.928 175.204 176.117 0.026 0.000 1.043 3 I CA -0.906 60.393 61.300 -0.001 0.000 1.053 3 I CB 2.158 40.153 38.000 -0.009 0.000 1.242 3 I HN 0.479 nan 8.210 nan 0.000 0.452 4 A N 3.413 126.273 122.820 0.067 0.000 2.401 4 A HA 0.948 5.268 4.320 -0.000 0.000 0.310 4 A C -1.082 176.623 177.584 0.202 0.000 1.075 4 A CA -0.516 51.539 52.037 0.031 0.000 0.746 4 A CB 1.248 20.280 19.000 0.053 0.000 1.277 4 A HN 0.995 nan 8.150 nan 0.000 0.425 5 F N -0.762 119.202 119.950 0.023 0.000 2.719 5 F HA 0.636 5.163 4.527 -0.000 0.000 0.309 5 F C -1.612 174.004 175.800 -0.307 0.000 1.138 5 F CA -1.162 56.772 58.000 -0.110 0.000 0.943 5 F CB 1.163 40.060 39.000 -0.172 0.000 1.304 5 F HN 0.427 nan 8.300 nan 0.000 0.445 6 L N 3.405 124.301 121.223 -0.544 0.000 2.268 6 L HA 0.561 4.900 4.340 -0.000 0.000 0.289 6 L C -0.996 175.801 176.870 -0.121 0.000 1.064 6 L CA -0.548 53.950 54.840 -0.569 0.000 0.824 6 L CB 0.739 42.150 42.059 -1.079 0.000 1.202 6 L HN 0.702 nan 8.230 nan 0.000 0.433 7 L N 5.942 127.166 121.223 0.002 0.000 2.262 7 L HA 0.455 4.795 4.340 -0.000 0.000 0.288 7 L C 0.227 177.138 176.870 0.068 0.000 1.035 7 L CA 0.167 55.093 54.840 0.143 0.000 0.820 7 L CB 0.259 42.498 42.059 0.300 0.000 1.204 7 L HN 0.699 nan 8.230 nan 0.000 0.424 8 N N 4.540 123.277 118.700 0.062 0.000 2.716 8 N HA -0.220 4.520 4.740 -0.000 0.000 0.250 8 N C 0.946 176.484 175.510 0.047 0.000 1.033 8 N CA 1.272 54.358 53.050 0.060 0.000 0.727 8 N CB -1.140 37.386 38.487 0.065 0.000 0.950 8 N HN 1.192 nan 8.380 nan 0.000 0.541 9 G N -0.658 108.153 108.800 0.019 0.000 2.143 9 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.248 9 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.248 9 G C -0.270 174.636 174.900 0.009 0.000 0.991 9 G CA 0.600 45.713 45.100 0.021 0.000 0.689 9 G HN 0.659 nan 8.290 nan 0.000 0.522 10 E N 1.017 121.207 120.200 -0.016 0.000 2.218 10 E HA 0.488 4.838 4.350 -0.000 0.000 0.263 10 E C 0.559 177.123 176.600 -0.059 0.000 0.879 10 E CA -0.117 56.274 56.400 -0.014 0.000 0.762 10 E CB 0.917 30.616 29.700 -0.000 0.000 1.166 10 E HN 0.325 nan 8.360 nan 0.000 0.415 11 T N 2.169 116.705 114.554 -0.030 0.000 2.888 11 T HA 0.291 4.641 4.350 -0.000 0.000 0.301 11 T C 0.090 174.717 174.700 -0.122 0.000 1.001 11 T CA -0.501 61.576 62.100 -0.039 0.000 1.147 11 T CB 0.848 69.771 68.868 0.091 0.000 0.931 11 T HN 0.389 nan 8.240 nan 0.000 0.541 12 R N 1.817 122.143 120.500 -0.290 0.000 2.538 12 R HA 0.443 4.783 4.340 -0.000 0.000 0.292 12 R C -0.896 175.118 176.300 -0.477 0.000 1.008 12 R CA -0.671 55.199 56.100 -0.383 0.000 0.896 12 R CB 1.337 31.342 30.300 -0.491 0.000 1.187 12 R HN 0.760 nan 8.270 nan 0.000 0.440 13 R N 2.836 123.196 120.500 -0.234 0.000 2.393 13 R HA 0.623 4.963 4.340 -0.000 0.000 0.310 13 R C -0.913 175.339 176.300 -0.080 0.000 0.968 13 R CA -1.024 54.983 56.100 -0.155 0.000 0.867 13 R CB 2.005 32.264 30.300 -0.067 0.000 1.124 13 R HN 0.263 nan 8.270 nan 0.000 0.450 14 V N 3.338 123.229 119.914 -0.039 0.000 2.577 14 V HA 0.350 4.470 4.120 -0.000 0.000 0.303 14 V C 0.056 176.181 176.094 0.053 0.000 1.042 14 V CA -0.960 61.378 62.300 0.064 0.000 0.872 14 V CB 2.003 33.895 31.823 0.114 0.000 0.998 14 V HN 0.669 nan 8.190 nan 0.000 0.423 15 R N 4.021 124.564 120.500 0.072 0.000 2.296 15 R HA 0.467 4.807 4.340 -0.000 0.000 0.323 15 R C -0.698 175.642 176.300 0.067 0.000 1.067 15 R CA -0.162 55.971 56.100 0.056 0.000 0.946 15 R CB 0.689 31.022 30.300 0.056 0.000 0.991 15 R HN 0.595 nan 8.270 nan 0.000 0.448 16 I N 3.572 124.164 120.570 0.036 0.000 2.312 16 I HA 0.045 4.214 4.170 -0.000 0.000 0.291 16 I C 1.162 177.307 176.117 0.048 0.000 1.031 16 I CA 0.203 61.523 61.300 0.033 0.000 1.293 16 I CB 1.198 39.189 38.000 -0.015 0.000 1.403 16 I HN 0.626 nan 8.210 nan 0.000 0.484 17 E N 2.971 123.211 120.200 0.067 0.000 2.364 17 E HA 0.020 4.370 4.350 -0.000 0.000 0.203 17 E C -0.305 176.340 176.600 0.075 0.000 0.888 17 E CA 0.227 56.667 56.400 0.067 0.000 0.989 17 E CB 0.589 30.330 29.700 0.068 0.000 0.985 17 E HN 0.511 nan 8.360 nan 0.000 0.499 18 D N 1.665 122.115 120.400 0.083 0.000 2.460 18 D HA 0.097 4.737 4.640 -0.000 0.000 0.232 18 D C -1.723 174.634 176.300 0.095 0.000 1.079 18 D CA -2.335 51.719 54.000 0.091 0.000 0.864 18 D CB 1.452 42.309 40.800 0.094 0.000 1.048 18 D HN -0.169 nan 8.370 nan 0.000 0.523 19 P HA -0.060 nan 4.420 nan 0.000 0.229 19 P C 1.126 178.554 177.300 0.212 0.000 1.160 19 P CA 0.560 63.756 63.100 0.158 0.000 0.777 19 P CB 0.405 32.244 31.700 0.230 0.000 0.814 20 T N -1.338 113.315 114.554 0.164 0.000 3.081 20 T HA -0.010 4.340 4.350 -0.000 0.000 0.255 20 T C 0.920 175.690 174.700 0.118 0.000 1.113 20 T CA -0.070 62.123 62.100 0.155 0.000 1.082 20 T CB -0.490 68.452 68.868 0.123 0.000 0.939 20 T HN 0.110 nan 8.240 nan 0.000 0.506 21 Q N 2.542 122.403 119.800 0.102 0.000 2.286 21 Q HA 0.078 4.417 4.340 -0.000 0.000 0.290 21 Q C 0.091 176.133 176.000 0.070 0.000 1.049 21 Q CA -0.182 55.678 55.803 0.095 0.000 0.923 21 Q CB 0.469 29.280 28.738 0.121 0.000 1.183 21 Q HN 0.506 nan 8.270 nan 0.000 0.383 22 S N 3.240 118.983 115.700 0.073 0.000 2.592 22 S HA 0.028 4.498 4.470 -0.000 0.000 0.271 22 S C 0.892 175.528 174.600 0.059 0.000 1.326 22 S CA -0.767 57.461 58.200 0.047 0.000 1.024 22 S CB 1.019 64.246 63.200 0.046 0.000 0.921 22 S HN 0.762 nan 8.310 nan 0.000 0.527 23 L N 2.640 123.865 121.223 0.004 0.000 2.083 23 L HA 0.036 4.376 4.340 -0.000 0.000 0.209 23 L C 2.136 179.073 176.870 0.111 0.000 1.083 23 L CA 1.746 56.591 54.840 0.009 0.000 0.752 23 L CB -1.127 40.873 42.059 -0.098 0.000 0.899 23 L HN 0.889 nan 8.230 nan 0.000 0.433 24 L N -0.399 120.865 121.223 0.069 0.000 2.012 24 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 24 L C 2.453 179.380 176.870 0.095 0.000 1.073 24 L CA 1.851 56.734 54.840 0.070 0.000 0.748 24 L CB -0.804 41.281 42.059 0.044 0.000 0.891 24 L HN 0.327 nan 8.230 nan 0.000 0.431 25 E N -0.774 119.489 120.200 0.105 0.000 2.049 25 E HA -0.317 4.033 4.350 -0.000 0.000 0.198 25 E C 1.929 178.607 176.600 0.130 0.000 1.007 25 E CA 2.025 58.487 56.400 0.104 0.000 0.809 25 E CB -0.958 28.807 29.700 0.108 0.000 0.749 25 E HN 0.755 nan 8.360 nan 0.000 0.450 26 W N 1.757 123.059 121.300 0.003 0.000 2.335 26 W HA -0.151 4.509 4.660 -0.000 0.000 0.311 26 W C 2.198 178.727 176.519 0.017 0.000 1.213 26 W CA 1.469 58.821 57.345 0.012 0.000 1.274 26 W CB -0.358 29.104 29.460 0.003 0.000 1.148 26 W HN -0.032 nan 8.180 nan 0.000 0.498 27 L N 0.163 121.531 121.223 0.243 0.000 2.017 27 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 27 L C 2.700 179.523 176.870 -0.078 0.000 1.073 27 L CA 1.622 56.513 54.840 0.084 0.000 0.745 27 L CB -0.913 41.247 42.059 0.167 0.000 0.894 27 L HN -0.074 nan 8.230 nan 0.000 0.432 28 R N -0.062 120.418 120.500 -0.033 0.000 2.092 28 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 28 R C 2.367 178.610 176.300 -0.096 0.000 1.119 28 R CA 1.206 57.277 56.100 -0.048 0.000 0.970 28 R CB -0.465 29.831 30.300 -0.008 0.000 0.864 28 R HN 0.340 nan 8.270 nan 0.000 0.440 29 A N 1.200 123.939 122.820 -0.135 0.000 2.067 29 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 29 A C 1.770 179.192 177.584 -0.270 0.000 1.158 29 A CA 1.139 53.070 52.037 -0.176 0.000 0.661 29 A CB -0.103 18.794 19.000 -0.173 0.000 0.801 29 A HN 0.135 nan 8.150 nan 0.000 0.452 30 E N -1.432 118.531 120.200 -0.395 0.000 2.107 30 E HA 0.069 4.419 4.350 -0.000 0.000 0.191 30 E C 1.524 177.995 176.600 -0.215 0.000 0.982 30 E CA 1.106 57.261 56.400 -0.409 0.000 0.809 30 E CB -0.160 29.193 29.700 -0.579 0.000 0.756 30 E HN 0.785 nan 8.360 nan 0.000 0.459 31 G N 0.313 109.018 108.800 -0.157 0.000 2.227 31 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.168 31 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.168 31 G C 0.337 175.196 174.900 -0.068 0.000 1.006 31 G CA 0.018 45.062 45.100 -0.093 0.000 0.684 31 G HN 0.169 nan 8.290 nan 0.000 0.489 32 L N 2.530 123.709 121.223 -0.074 0.000 2.544 32 L HA 0.243 4.583 4.340 -0.000 0.000 0.240 32 L C 2.130 178.982 176.870 -0.029 0.000 1.421 32 L CA 0.429 55.248 54.840 -0.036 0.000 1.206 32 L CB -0.260 41.794 42.059 -0.008 0.000 1.463 32 L HN 0.156 nan 8.230 nan 0.000 0.437 33 T N 0.909 115.444 114.554 -0.032 0.000 2.822 33 T HA -0.192 4.158 4.350 -0.000 0.000 0.270 33 T C 1.985 176.662 174.700 -0.038 0.000 1.064 33 T CA 1.739 63.823 62.100 -0.027 0.000 1.131 33 T CB -0.068 68.789 68.868 -0.018 0.000 0.858 33 T HN 0.797 nan 8.240 nan 0.000 0.483 34 G N 0.743 109.520 108.800 -0.038 0.000 2.475 34 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.220 34 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.220 34 G C 0.759 175.609 174.900 -0.084 0.000 1.125 34 G CA 0.876 45.943 45.100 -0.055 0.000 0.755 34 G HN 0.480 nan 8.290 nan 0.000 0.565 35 T N 2.690 117.208 114.554 -0.061 0.000 2.738 35 T HA 0.352 4.702 4.350 -0.000 0.000 0.293 35 T C 0.016 174.656 174.700 -0.100 0.000 0.913 35 T CA -0.193 61.866 62.100 -0.068 0.000 1.103 35 T CB 1.110 69.964 68.868 -0.023 0.000 0.880 35 T HN 0.072 nan 8.240 nan 0.000 0.526 36 K N 3.030 123.317 120.400 -0.189 0.000 2.143 36 K HA 0.288 4.608 4.320 -0.000 0.000 0.272 36 K C 0.172 176.729 176.600 -0.072 0.000 1.001 36 K CA -0.568 55.556 56.287 -0.272 0.000 0.915 36 K CB 1.738 33.704 32.500 -0.891 0.000 1.047 36 K HN 0.644 nan 8.250 nan 0.000 0.458 37 E N 1.302 121.547 120.200 0.075 0.000 2.130 37 E HA 0.204 4.554 4.350 -0.000 0.000 0.284 37 E C 0.319 177.083 176.600 0.273 0.000 1.018 37 E CA -0.367 56.117 56.400 0.139 0.000 0.817 37 E CB 0.802 30.572 29.700 0.117 0.000 1.078 37 E HN 0.759 nan 8.360 nan 0.000 0.396 38 G N 2.766 111.701 108.800 0.225 0.000 2.556 38 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.209 38 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.209 38 G C 1.103 176.081 174.900 0.131 0.000 1.159 38 G CA 0.820 46.067 45.100 0.244 0.000 0.828 38 G HN 0.727 nan 8.290 nan 0.000 0.553 39 C N -3.243 116.116 119.300 0.098 0.000 4.272 39 C HA 0.445 4.905 4.460 -0.000 0.000 0.504 39 C C 0.901 175.926 174.990 0.058 0.000 1.555 39 C CA 0.305 59.364 59.018 0.068 0.000 2.276 39 C CB -0.684 27.091 27.740 0.059 0.000 3.414 39 C HN 0.448 nan 8.230 nan 0.000 0.636 40 N N 1.541 120.276 118.700 0.058 0.000 2.758 40 N HA -0.222 4.518 4.740 -0.000 0.000 0.248 40 N C 0.388 175.922 175.510 0.040 0.000 1.076 40 N CA 1.098 54.177 53.050 0.048 0.000 0.696 40 N CB -0.671 37.847 38.487 0.053 0.000 0.979 40 N HN 0.920 nan 8.380 nan 0.000 0.550 41 E N -1.543 118.677 120.200 0.034 0.000 2.617 41 E HA 0.170 4.520 4.350 -0.000 0.000 0.208 41 E C 1.080 177.690 176.600 0.016 0.000 0.888 41 E CA 0.840 57.256 56.400 0.028 0.000 1.485 41 E CB 0.632 30.352 29.700 0.034 0.000 1.482 41 E HN 0.437 nan 8.360 nan 0.000 0.813 42 G N 1.116 109.925 108.800 0.016 0.000 2.255 42 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.196 42 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.196 42 G C 0.639 175.543 174.900 0.008 0.000 0.998 42 G CA 0.339 45.443 45.100 0.007 0.000 0.656 42 G HN 0.233 nan 8.290 nan 0.000 0.490 43 D N 0.214 120.624 120.400 0.017 0.000 2.149 43 D HA -0.015 4.625 4.640 -0.000 0.000 0.206 43 D C 2.677 178.992 176.300 0.024 0.000 0.967 43 D CA 1.646 55.657 54.000 0.019 0.000 0.848 43 D CB -0.156 40.659 40.800 0.026 0.000 0.998 43 D HN 0.682 nan 8.370 nan 0.000 0.474 44 C N -0.226 119.097 119.300 0.037 0.000 2.594 44 C HA 0.494 4.954 4.460 -0.000 0.000 0.265 44 C C 1.940 176.942 174.990 0.020 0.000 1.351 44 C CA 0.398 59.450 59.018 0.056 0.000 1.744 44 C CB -0.426 27.371 27.740 0.094 0.000 1.890 44 C HN 0.397 nan 8.230 nan 0.000 0.551 45 G N 0.786 109.579 108.800 -0.012 0.000 2.187 45 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.261 45 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.261 45 G C 1.157 176.021 174.900 -0.060 0.000 1.000 45 G CA 0.660 45.722 45.100 -0.063 0.000 0.718 45 G HN 1.452 nan 8.290 nan 0.000 0.519 46 A N -0.586 122.234 122.820 -0.001 0.000 2.121 46 A HA 0.186 4.506 4.320 -0.000 0.000 0.218 46 A C 2.381 179.936 177.584 -0.048 0.000 1.154 46 A CA 2.183 54.219 52.037 -0.001 0.000 0.679 46 A CB -0.619 18.424 19.000 0.071 0.000 0.795 46 A HN 1.835 nan 8.150 nan 0.000 0.458 47 C N -1.650 117.631 119.300 -0.031 0.000 2.778 47 C HA 0.377 4.837 4.460 -0.000 0.000 0.294 47 C C 0.686 175.654 174.990 -0.037 0.000 1.331 47 C CA -0.455 58.543 59.018 -0.033 0.000 1.741 47 C CB -2.104 25.630 27.740 -0.010 0.000 2.106 47 C HN 0.302 nan 8.230 nan 0.000 0.603 48 T N 3.155 117.679 114.554 -0.050 0.000 2.822 48 T HA 0.354 4.704 4.350 -0.000 0.000 0.288 48 T C 0.378 175.052 174.700 -0.043 0.000 0.991 48 T CA 0.863 62.931 62.100 -0.055 0.000 1.176 48 T CB 0.241 69.062 68.868 -0.078 0.000 0.951 48 T HN 0.891 nan 8.240 nan 0.000 0.526 49 V N 1.792 121.682 119.914 -0.041 0.000 2.960 49 V HA 0.717 4.837 4.120 -0.000 0.000 0.315 49 V C -0.375 175.694 176.094 -0.041 0.000 1.087 49 V CA -1.423 60.855 62.300 -0.036 0.000 0.982 49 V CB 2.273 34.075 31.823 -0.036 0.000 1.039 49 V HN 0.848 nan 8.190 nan 0.000 0.437 50 M N 4.596 124.176 119.600 -0.034 0.000 2.072 50 M HA 0.620 5.100 4.480 -0.000 0.000 0.331 50 M C -0.889 175.387 176.300 -0.041 0.000 1.004 50 M CA -0.698 54.581 55.300 -0.034 0.000 0.952 50 M CB 0.956 33.542 32.600 -0.023 0.000 1.511 50 M HN 0.895 nan 8.290 nan 0.000 0.422 51 I N 1.829 122.367 120.570 -0.053 0.000 2.676 51 I HA 0.710 4.880 4.170 -0.000 0.000 0.309 51 I C -0.757 175.333 176.117 -0.045 0.000 0.990 51 I CA -0.865 60.397 61.300 -0.063 0.000 1.168 51 I CB 1.713 39.660 38.000 -0.089 0.000 1.343 51 I HN 0.796 nan 8.210 nan 0.000 0.482 52 R N 2.101 122.578 120.500 -0.038 0.000 2.725 52 R HA 0.536 4.876 4.340 -0.000 0.000 0.277 52 R C -1.845 174.458 176.300 0.004 0.000 0.987 52 R CA -0.295 55.796 56.100 -0.015 0.000 0.901 52 R CB 1.954 32.254 30.300 -0.001 0.000 1.207 52 R HN 1.032 nan 8.270 nan 0.000 0.463 53 D N 1.759 122.165 120.400 0.010 0.000 3.557 53 D HA 0.193 4.833 4.640 -0.000 0.000 0.331 53 D C 0.256 176.566 176.300 0.018 0.000 1.442 53 D CA -0.121 53.894 54.000 0.026 0.000 0.971 53 D CB -0.164 40.630 40.800 -0.009 0.000 1.423 53 D HN 0.383 nan 8.370 nan 0.000 0.604 54 A N -0.309 122.514 122.820 0.005 0.000 2.015 54 A HA 0.318 4.638 4.320 -0.000 0.000 0.219 54 A C 1.939 179.515 177.584 -0.014 0.000 1.163 54 A CA 2.178 54.212 52.037 -0.004 0.000 0.646 54 A CB -1.104 17.888 19.000 -0.012 0.000 0.806 54 A HN 0.730 nan 8.150 nan 0.000 0.448 55 A N -1.542 121.264 122.820 -0.024 0.000 2.251 55 A HA 0.490 4.810 4.320 -0.000 0.000 0.209 55 A C 1.352 178.920 177.584 -0.026 0.000 1.187 55 A CA 1.213 53.232 52.037 -0.029 0.000 0.823 55 A CB -0.944 18.030 19.000 -0.042 0.000 0.846 55 A HN 2.006 nan 8.150 nan 0.000 0.486 56 G N -0.749 108.040 108.800 -0.018 0.000 2.500 56 G HA2 0.156 4.116 3.960 -0.000 0.000 0.209 56 G HA3 0.156 4.116 3.960 -0.000 0.000 0.209 56 G C -0.103 174.785 174.900 -0.018 0.000 1.283 56 G CA -0.156 44.935 45.100 -0.016 0.000 0.960 56 G HN 1.596 nan 8.290 nan 0.000 0.528 57 S N -0.442 115.247 115.700 -0.019 0.000 2.472 57 S HA 0.861 5.331 4.470 -0.000 0.000 0.303 57 S C -0.169 174.416 174.600 -0.025 0.000 1.099 57 S CA 0.178 58.365 58.200 -0.021 0.000 1.077 57 S CB 1.989 65.181 63.200 -0.014 0.000 1.031 57 S HN 1.509 nan 8.310 nan 0.000 0.487 58 R N 0.683 121.164 120.500 -0.032 0.000 2.698 58 R HA 0.780 5.119 4.340 -0.000 0.000 0.275 58 R C -1.193 175.086 176.300 -0.037 0.000 1.001 58 R CA -1.117 54.963 56.100 -0.034 0.000 0.896 58 R CB 1.471 31.747 30.300 -0.041 0.000 1.218 58 R HN 0.704 nan 8.270 nan 0.000 0.462 59 A N 2.315 125.115 122.820 -0.033 0.000 2.320 59 A HA 0.565 4.885 4.320 -0.000 0.000 0.287 59 A C 0.132 177.690 177.584 -0.043 0.000 1.181 59 A CA -0.469 51.545 52.037 -0.038 0.000 0.831 59 A CB 0.643 19.622 19.000 -0.035 0.000 1.102 59 A HN 0.743 nan 8.150 nan 0.000 0.513 60 V N 0.773 120.658 119.914 -0.048 0.000 3.007 60 V HA 0.519 4.639 4.120 -0.000 0.000 0.311 60 V C -0.558 175.508 176.094 -0.047 0.000 1.120 60 V CA -1.467 60.804 62.300 -0.048 0.000 0.980 60 V CB 1.978 33.767 31.823 -0.057 0.000 1.033 60 V HN 0.788 nan 8.190 nan 0.000 0.429 61 N N 1.984 120.660 118.700 -0.040 0.000 2.470 61 N HA 0.312 5.052 4.740 -0.000 0.000 0.268 61 N C 1.044 176.534 175.510 -0.033 0.000 1.136 61 N CA 0.331 53.361 53.050 -0.033 0.000 0.961 61 N CB 2.032 40.505 38.487 -0.022 0.000 1.067 61 N HN 1.028 nan 8.380 nan 0.000 0.468 62 A N 1.567 124.370 122.820 -0.028 0.000 2.119 62 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 62 A C 2.191 179.768 177.584 -0.012 0.000 1.153 62 A CA 0.762 52.783 52.037 -0.026 0.000 0.692 62 A CB -0.502 18.490 19.000 -0.012 0.000 0.799 62 A HN 0.910 nan 8.150 nan 0.000 0.458 63 C N -2.143 117.155 119.300 -0.002 0.000 2.512 63 C HA 0.340 4.800 4.460 -0.000 0.000 0.276 63 C C 2.202 177.194 174.990 0.003 0.000 1.368 63 C CA 0.382 59.406 59.018 0.011 0.000 1.755 63 C CB -1.399 26.354 27.740 0.021 0.000 2.008 63 C HN 0.435 nan 8.230 nan 0.000 0.511 64 L N 0.200 121.417 121.223 -0.011 0.000 2.209 64 L HA 0.185 4.525 4.340 -0.000 0.000 0.207 64 L C 1.531 178.387 176.870 -0.022 0.000 1.094 64 L CA 0.405 55.233 54.840 -0.020 0.000 0.790 64 L CB -0.406 41.637 42.059 -0.025 0.000 0.932 64 L HN 0.328 nan 8.230 nan 0.000 0.447 65 M N 1.356 120.936 119.600 -0.032 0.000 2.219 65 M HA 0.263 4.743 4.480 -0.000 0.000 0.353 65 M C -0.461 175.807 176.300 -0.054 0.000 1.304 65 M CA 0.570 55.839 55.300 -0.052 0.000 1.115 65 M CB 0.702 33.252 32.600 -0.084 0.000 1.664 65 M HN -0.027 nan 8.290 nan 0.000 0.459 66 M N 4.325 123.895 119.600 -0.050 0.000 2.598 66 M HA 0.279 4.759 4.480 -0.000 0.000 0.317 66 M C 0.751 176.923 176.300 -0.214 0.000 1.201 66 M CA -0.704 54.561 55.300 -0.059 0.000 0.971 66 M CB 1.409 34.064 32.600 0.091 0.000 1.657 66 M HN 0.784 nan 8.290 nan 0.000 0.470 67 L N 1.570 122.652 121.223 -0.236 0.000 2.013 67 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 67 L C -0.617 175.995 176.870 -0.429 0.000 1.073 67 L CA 1.889 56.507 54.840 -0.370 0.000 0.753 67 L CB -1.198 40.660 42.059 -0.335 0.000 0.890 67 L HN 0.576 nan 8.230 nan 0.000 0.432 68 P HA -0.152 nan 4.420 nan 0.000 0.236 68 P C 1.098 178.084 177.300 -0.523 0.000 1.172 68 P CA 0.985 63.721 63.100 -0.608 0.000 0.759 68 P CB 0.054 31.167 31.700 -0.979 0.000 0.843 69 Q N -0.303 119.221 119.800 -0.459 0.000 2.398 69 Q HA 0.060 4.400 4.340 -0.000 0.000 0.204 69 Q C 1.547 177.430 176.000 -0.195 0.000 0.932 69 Q CA 0.456 56.112 55.803 -0.245 0.000 0.916 69 Q CB -0.198 28.409 28.738 -0.218 0.000 1.024 69 Q HN 0.330 nan 8.270 nan 0.000 0.504 70 I N -2.821 117.589 120.570 -0.266 0.000 3.861 70 I HA 0.424 4.594 4.170 -0.000 0.000 0.329 70 I C 0.288 176.323 176.117 -0.137 0.000 1.321 70 I CA -0.659 60.483 61.300 -0.263 0.000 1.126 70 I CB 0.226 37.947 38.000 -0.465 0.000 1.018 70 I HN -0.164 nan 8.210 nan 0.000 0.407 71 A N 1.870 124.664 122.820 -0.044 0.000 2.522 71 A HA 0.436 4.755 4.320 -0.000 0.000 0.256 71 A C 1.536 179.205 177.584 0.141 0.000 1.086 71 A CA 0.631 52.704 52.037 0.059 0.000 0.763 71 A CB -0.823 18.161 19.000 -0.027 0.000 1.024 71 A HN 1.166 nan 8.150 nan 0.000 0.502 72 G N 2.115 111.039 108.800 0.206 0.000 2.148 72 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.254 72 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.254 72 G C 0.200 175.299 174.900 0.332 0.000 0.981 72 G CA 0.861 46.122 45.100 0.268 0.000 0.670 72 G HN 0.847 nan 8.290 nan 0.000 0.528 73 K N -0.341 120.195 120.400 0.227 0.000 2.258 73 K HA 0.799 5.119 4.320 -0.000 0.000 0.236 73 K C 0.009 176.596 176.600 -0.021 0.000 1.008 73 K CA -0.251 56.105 56.287 0.115 0.000 0.869 73 K CB 1.822 34.314 32.500 -0.013 0.000 1.171 73 K HN 0.517 nan 8.250 nan 0.000 0.447 74 A N 1.789 124.563 122.820 -0.077 0.000 2.273 74 A HA 0.428 4.748 4.320 -0.000 0.000 0.315 74 A C -1.233 176.292 177.584 -0.099 0.000 1.256 74 A CA -0.540 51.379 52.037 -0.196 0.000 0.851 74 A CB 0.185 19.089 19.000 -0.161 0.000 1.172 74 A HN 0.514 nan 8.150 nan 0.000 0.508 75 L N 2.443 123.619 121.223 -0.078 0.000 2.307 75 L HA 0.843 5.183 4.340 -0.000 0.000 0.284 75 L C -0.215 176.652 176.870 -0.004 0.000 1.023 75 L CA -0.325 54.483 54.840 -0.053 0.000 0.810 75 L CB 1.415 43.416 42.059 -0.096 0.000 1.231 75 L HN 0.667 nan 8.230 nan 0.000 0.423 76 R N 2.100 122.599 120.500 -0.001 0.000 2.513 76 R HA 0.686 5.026 4.340 -0.000 0.000 0.301 76 R C -0.582 175.733 176.300 0.024 0.000 0.968 76 R CA -0.030 56.088 56.100 0.029 0.000 0.872 76 R CB 1.533 31.856 30.300 0.039 0.000 1.177 76 R HN 0.899 nan 8.270 nan 0.000 0.444 77 T N 0.405 114.983 114.554 0.039 0.000 2.922 77 T HA 0.258 4.608 4.350 -0.000 0.000 0.281 77 T C 1.184 175.900 174.700 0.027 0.000 1.005 77 T CA -0.724 61.392 62.100 0.027 0.000 0.982 77 T CB 0.760 69.650 68.868 0.036 0.000 1.158 77 T HN 0.414 nan 8.240 nan 0.000 0.566 78 I N 1.661 122.238 120.570 0.011 0.000 2.151 78 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 78 I C 2.470 178.599 176.117 0.021 0.000 1.080 78 I CA 1.978 63.283 61.300 0.009 0.000 1.339 78 I CB -0.705 37.289 38.000 -0.010 0.000 1.039 78 I HN 0.842 nan 8.210 nan 0.000 0.409 79 E N -0.127 120.082 120.200 0.016 0.000 2.331 79 E HA -0.126 4.224 4.350 -0.000 0.000 0.199 79 E C 1.729 178.345 176.600 0.026 0.000 1.008 79 E CA 1.171 57.579 56.400 0.014 0.000 0.843 79 E CB -0.818 28.885 29.700 0.006 0.000 0.761 79 E HN 0.626 nan 8.360 nan 0.000 0.507 80 G N 0.719 109.550 108.800 0.052 0.000 3.575 80 G HA2 0.212 4.171 3.960 -0.000 0.000 0.273 80 G HA3 0.212 4.171 3.960 -0.000 0.000 0.273 80 G C 1.162 176.163 174.900 0.169 0.000 1.053 80 G CA -0.369 44.782 45.100 0.084 0.000 0.803 80 G HN 0.036 nan 8.290 nan 0.000 0.528 81 I N 1.366 122.032 120.570 0.159 0.000 2.400 81 I HA 0.139 4.309 4.170 -0.000 0.000 0.248 81 I C 1.964 178.364 176.117 0.472 0.000 1.109 81 I CA 0.242 61.696 61.300 0.256 0.000 1.425 81 I CB -1.015 37.039 38.000 0.089 0.000 1.094 81 I HN 0.156 nan 8.210 nan 0.000 0.425 82 A N 1.245 124.194 122.820 0.215 0.000 2.366 82 A HA 0.554 4.874 4.320 -0.000 0.000 0.249 82 A C 0.612 177.949 177.584 -0.413 0.000 1.084 82 A CA 0.067 52.130 52.037 0.042 0.000 0.794 82 A CB 0.062 19.040 19.000 -0.037 0.000 1.034 82 A HN 0.319 nan 8.150 nan 0.000 0.491 83 A N 2.124 124.312 122.820 -1.053 0.000 2.425 83 A HA 0.479 4.799 4.320 -0.000 0.000 0.242 83 A C -1.179 175.986 177.584 -0.698 0.000 1.077 83 A CA -0.786 50.280 52.037 -1.619 0.000 0.781 83 A CB -0.529 17.501 19.000 -1.617 0.000 1.020 83 A HN 0.613 nan 8.150 nan 0.000 0.494 84 P HA -0.234 nan 4.420 nan 0.000 0.216 84 P C 0.928 178.107 177.300 -0.201 0.000 1.157 84 P CA 1.876 64.829 63.100 -0.245 0.000 0.880 84 P CB -0.049 31.560 31.700 -0.151 0.000 0.791 85 D N -2.281 117.986 120.400 -0.221 0.000 2.264 85 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 85 D C 1.502 177.710 176.300 -0.153 0.000 0.966 85 D CA 1.580 55.487 54.000 -0.155 0.000 0.864 85 D CB -0.471 40.250 40.800 -0.131 0.000 0.933 85 D HN 0.334 nan 8.370 nan 0.000 0.499 86 G N 1.127 109.800 108.800 -0.210 0.000 2.336 86 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.194 86 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.194 86 G C 0.347 175.146 174.900 -0.169 0.000 0.999 86 G CA 0.007 45.009 45.100 -0.164 0.000 0.669 86 G HN 0.531 nan 8.290 nan 0.000 0.482 87 R N 1.383 121.756 120.500 -0.212 0.000 2.570 87 R HA 0.425 4.765 4.340 -0.000 0.000 0.277 87 R C 0.508 176.716 176.300 -0.153 0.000 1.039 87 R CA -0.283 55.720 56.100 -0.163 0.000 1.065 87 R CB 0.061 30.268 30.300 -0.155 0.000 0.964 87 R HN 0.276 nan 8.270 nan 0.000 0.428 88 L N 3.570 124.775 121.223 -0.031 0.000 2.452 88 L HA 0.097 4.437 4.340 -0.000 0.000 0.267 88 L C 1.184 178.172 176.870 0.197 0.000 1.188 88 L CA -0.236 54.640 54.840 0.060 0.000 0.821 88 L CB 0.359 42.452 42.059 0.056 0.000 1.102 88 L HN 0.607 nan 8.230 nan 0.000 0.470 89 H N 3.571 122.771 119.070 0.218 0.000 2.790 89 H HA 0.040 4.596 4.556 -0.000 0.000 0.358 89 H C -1.763 173.608 175.328 0.070 0.000 1.103 89 H CA -1.351 54.853 56.048 0.260 0.000 1.426 89 H CB 1.620 31.496 29.762 0.191 0.000 1.424 89 H HN 0.324 nan 8.280 nan 0.000 0.599 90 P HA -0.201 nan 4.420 nan 0.000 0.217 90 P C 1.652 179.007 177.300 0.092 0.000 1.148 90 P CA 0.916 63.998 63.100 -0.030 0.000 0.834 90 P CB 0.295 31.863 31.700 -0.220 0.000 0.783 91 V N -0.684 119.391 119.914 0.269 0.000 2.307 91 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 91 V C 2.536 178.675 176.094 0.075 0.000 1.045 91 V CA 1.829 64.194 62.300 0.108 0.000 1.024 91 V CB -1.196 30.604 31.823 -0.039 0.000 0.651 91 V HN 0.148 nan 8.190 nan 0.000 0.449 92 Q N -0.574 119.289 119.800 0.104 0.000 2.061 92 Q HA -0.313 4.027 4.340 -0.000 0.000 0.204 92 Q C 2.364 178.393 176.000 0.049 0.000 0.984 92 Q CA 2.179 58.023 55.803 0.069 0.000 0.846 92 Q CB -0.257 28.535 28.738 0.091 0.000 0.902 92 Q HN 0.560 nan 8.270 nan 0.000 0.421 93 Q N 0.524 120.359 119.800 0.059 0.000 2.050 93 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 93 Q C 1.901 177.917 176.000 0.027 0.000 0.980 93 Q CA 1.963 57.785 55.803 0.032 0.000 0.840 93 Q CB -0.530 28.229 28.738 0.035 0.000 0.898 93 Q HN 0.381 nan 8.270 nan 0.000 0.424 94 A N 0.032 122.887 122.820 0.059 0.000 1.940 94 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 94 A C 2.063 179.713 177.584 0.110 0.000 1.176 94 A CA 1.841 53.944 52.037 0.110 0.000 0.631 94 A CB -0.552 18.503 19.000 0.092 0.000 0.814 94 A HN 0.457 nan 8.150 nan 0.000 0.446 95 M N -0.804 118.821 119.600 0.042 0.000 2.156 95 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 95 M C 2.191 178.472 176.300 -0.031 0.000 1.067 95 M CA 1.278 56.585 55.300 0.011 0.000 1.131 95 M CB -0.951 31.646 32.600 -0.004 0.000 1.368 95 M HN 0.435 nan 8.290 nan 0.000 0.416 96 I N 0.403 120.944 120.570 -0.048 0.000 2.208 96 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 96 I C 1.945 177.927 176.117 -0.226 0.000 1.097 96 I CA 1.193 62.431 61.300 -0.103 0.000 1.363 96 I CB -0.573 37.386 38.000 -0.068 0.000 1.051 96 I HN 0.253 nan 8.210 nan 0.000 0.413 97 D N -0.163 120.121 120.400 -0.193 0.000 2.117 97 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 97 D C 1.706 177.696 176.300 -0.518 0.000 0.987 97 D CA 1.404 55.207 54.000 -0.328 0.000 0.829 97 D CB -0.320 40.328 40.800 -0.252 0.000 0.961 97 D HN 0.467 nan 8.370 nan 0.000 0.460 98 H N 0.181 119.129 119.070 -0.203 0.000 2.519 98 H HA 0.057 4.613 4.556 -0.000 0.000 0.289 98 H C -0.120 175.184 175.328 -0.040 0.000 1.040 98 H CA -0.042 55.942 56.048 -0.107 0.000 1.165 98 H CB -0.059 29.675 29.762 -0.046 0.000 1.462 98 H HN 0.305 nan 8.280 nan 0.000 0.555 99 H N -0.198 118.884 119.070 0.021 0.000 2.592 99 H HA -0.127 4.429 4.556 -0.000 0.000 0.323 99 H C 1.471 176.785 175.328 -0.024 0.000 1.117 99 H CA 0.652 56.695 56.048 -0.008 0.000 1.120 99 H CB -1.662 28.090 29.762 -0.016 0.000 1.561 99 H HN 0.606 nan 8.280 nan 0.000 0.409 100 G N 0.251 109.063 108.800 0.021 0.000 2.572 100 G HA2 0.022 3.982 3.960 -0.000 0.000 0.216 100 G HA3 0.022 3.982 3.960 -0.000 0.000 0.216 100 G C 0.778 175.613 174.900 -0.108 0.000 1.133 100 G CA 0.651 45.716 45.100 -0.059 0.000 0.791 100 G HN 0.569 nan 8.290 nan 0.000 0.538 101 S N -1.609 114.063 115.700 -0.047 0.000 2.532 101 S HA 0.650 5.120 4.470 -0.000 0.000 0.301 101 S C 0.109 174.702 174.600 -0.012 0.000 1.083 101 S CA -0.719 57.453 58.200 -0.046 0.000 1.025 101 S CB 2.686 65.874 63.200 -0.019 0.000 1.056 101 S HN 0.189 nan 8.310 nan 0.000 0.494 102 Q N 0.090 119.878 119.800 -0.019 0.000 2.612 102 Q HA 0.113 4.453 4.340 -0.000 0.000 0.193 102 Q C 2.162 178.168 176.000 0.010 0.000 0.828 102 Q CA 0.763 56.562 55.803 -0.007 0.000 0.851 102 Q CB -0.147 28.573 28.738 -0.029 0.000 1.178 102 Q HN 1.002 nan 8.270 nan 0.000 0.634 103 C N -0.703 118.608 119.300 0.019 0.000 2.514 103 C HA 0.473 4.933 4.460 -0.000 0.000 0.271 103 C C 1.694 176.736 174.990 0.087 0.000 1.399 103 C CA 0.477 59.522 59.018 0.045 0.000 1.765 103 C CB -0.599 27.166 27.740 0.042 0.000 1.893 103 C HN 0.830 nan 8.230 nan 0.000 0.531 104 G N -0.092 108.755 108.800 0.079 0.000 2.205 104 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.261 104 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.261 104 G C 0.471 175.443 174.900 0.120 0.000 0.980 104 G CA 0.553 45.701 45.100 0.079 0.000 0.632 104 G HN 0.599 nan 8.290 nan 0.000 0.533 105 F N 1.519 121.486 119.950 0.028 0.000 2.234 105 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 105 F C 2.761 178.605 175.800 0.074 0.000 1.087 105 F CA 2.443 60.469 58.000 0.042 0.000 1.340 105 F CB -0.135 38.885 39.000 0.034 0.000 1.031 105 F HN 0.609 nan 8.300 nan 0.000 0.500 106 C N -1.886 117.544 119.300 0.216 0.000 2.696 106 C HA 0.174 4.634 4.460 -0.000 0.000 0.264 106 C C 2.371 177.524 174.990 0.272 0.000 1.288 106 C CA 0.506 59.670 59.018 0.243 0.000 1.717 106 C CB -1.529 26.436 27.740 0.375 0.000 1.893 106 C HN 0.351 nan 8.230 nan 0.000 0.577 107 T N 3.079 117.717 114.554 0.139 0.000 2.684 107 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 107 T C -0.359 174.406 174.700 0.108 0.000 1.036 107 T CA 2.438 64.607 62.100 0.115 0.000 1.148 107 T CB -1.309 67.581 68.868 0.035 0.000 0.863 107 T HN 0.439 nan 8.240 nan 0.000 0.436 108 P HA -0.074 nan 4.420 nan 0.000 0.215 108 P C 1.777 179.085 177.300 0.013 0.000 1.157 108 P CA 1.302 64.398 63.100 -0.007 0.000 0.874 108 P CB -0.514 31.138 31.700 -0.079 0.000 0.790 109 G N -1.772 107.036 108.800 0.013 0.000 2.418 109 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 109 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 109 G C 1.341 176.226 174.900 -0.025 0.000 1.158 109 G CA 0.345 45.432 45.100 -0.023 0.000 0.771 109 G HN 0.163 nan 8.290 nan 0.000 0.545 110 F N 0.693 120.645 119.950 0.003 0.000 2.075 110 F HA -0.003 4.524 4.527 -0.000 0.000 0.297 110 F C 2.681 178.477 175.800 -0.007 0.000 1.113 110 F CA 0.706 58.716 58.000 0.016 0.000 1.218 110 F CB -0.061 38.957 39.000 0.030 0.000 0.984 110 F HN -0.015 nan 8.300 nan 0.000 0.472 111 I N -0.308 120.367 120.570 0.175 0.000 2.151 111 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 111 I C 2.455 178.564 176.117 -0.013 0.000 1.080 111 I CA 1.314 62.646 61.300 0.054 0.000 1.339 111 I CB -1.417 36.597 38.000 0.024 0.000 1.039 111 I HN -0.022 nan 8.210 nan 0.000 0.409 112 V N 0.420 120.328 119.914 -0.010 0.000 2.295 112 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 112 V C 2.631 178.706 176.094 -0.033 0.000 1.049 112 V CA 2.002 64.281 62.300 -0.035 0.000 1.024 112 V CB -0.691 31.114 31.823 -0.028 0.000 0.648 112 V HN 0.370 nan 8.190 nan 0.000 0.447 113 S N -0.561 115.124 115.700 -0.026 0.000 2.368 113 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 113 S C 1.945 176.563 174.600 0.030 0.000 1.030 113 S CA 1.941 60.128 58.200 -0.020 0.000 0.999 113 S CB -0.334 62.822 63.200 -0.073 0.000 0.844 113 S HN 0.478 nan 8.310 nan 0.000 0.459 114 M N 0.835 120.469 119.600 0.057 0.000 2.132 114 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 114 M C 2.471 178.805 176.300 0.057 0.000 1.065 114 M CA 1.382 56.737 55.300 0.092 0.000 1.122 114 M CB -0.498 32.151 32.600 0.081 0.000 1.365 114 M HN 0.390 nan 8.290 nan 0.000 0.411 115 A N 0.316 123.089 122.820 -0.078 0.000 1.933 115 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 115 A C 2.332 179.909 177.584 -0.012 0.000 1.175 115 A CA 1.817 53.732 52.037 -0.204 0.000 0.628 115 A CB -0.812 17.930 19.000 -0.431 0.000 0.814 115 A HN 0.495 nan 8.150 nan 0.000 0.444 116 A N -0.238 122.580 122.820 -0.002 0.000 1.930 116 A HA 0.239 4.559 4.320 -0.000 0.000 0.217 116 A C 2.449 180.061 177.584 0.046 0.000 1.175 116 A CA 1.791 53.838 52.037 0.016 0.000 0.627 116 A CB -0.850 18.148 19.000 -0.004 0.000 0.815 116 A HN 0.984 nan 8.150 nan 0.000 0.443 117 A N -1.560 121.306 122.820 0.077 0.000 1.969 117 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 117 A C 2.105 179.762 177.584 0.121 0.000 1.169 117 A CA 1.561 53.655 52.037 0.096 0.000 0.635 117 A CB -0.850 18.245 19.000 0.159 0.000 0.810 117 A HN 0.710 nan 8.150 nan 0.000 0.445 118 H N -0.542 118.574 119.070 0.076 0.000 2.423 118 H HA -0.108 4.448 4.556 -0.000 0.000 0.297 118 H C 1.639 176.996 175.328 0.049 0.000 1.075 118 H CA 1.633 57.737 56.048 0.094 0.000 1.342 118 H CB -0.020 29.836 29.762 0.157 0.000 1.395 118 H HN 0.529 nan 8.280 nan 0.000 0.530 119 D N 0.594 121.075 120.400 0.136 0.000 2.137 119 D HA -0.087 4.553 4.640 -0.000 0.000 0.202 119 D C 1.831 178.124 176.300 -0.011 0.000 0.970 119 D CA 0.437 54.470 54.000 0.056 0.000 0.837 119 D CB 0.111 40.937 40.800 0.044 0.000 0.981 119 D HN 0.311 nan 8.370 nan 0.000 0.475 120 R N 0.409 120.902 120.500 -0.011 0.000 2.313 120 R HA -0.046 4.294 4.340 -0.000 0.000 0.199 120 R C 0.099 176.367 176.300 -0.052 0.000 0.958 120 R CA 0.201 56.282 56.100 -0.030 0.000 1.047 120 R CB 0.097 30.382 30.300 -0.025 0.000 0.955 120 R HN 0.052 nan 8.270 nan 0.000 0.481 121 D N 1.157 121.512 120.400 -0.074 0.000 2.751 121 D HA -0.162 4.478 4.640 -0.000 0.000 0.233 121 D C -0.872 175.376 176.300 -0.086 0.000 1.149 121 D CA 0.758 54.694 54.000 -0.106 0.000 0.682 121 D CB -0.294 40.441 40.800 -0.109 0.000 1.068 121 D HN 0.057 nan 8.370 nan 0.000 0.429 122 R N 0.331 120.788 120.500 -0.071 0.000 2.357 122 R HA 0.368 4.707 4.340 -0.000 0.000 0.296 122 R C 1.293 177.464 176.300 -0.215 0.000 1.052 122 R CA -0.229 55.802 56.100 -0.114 0.000 0.988 122 R CB 0.719 30.966 30.300 -0.087 0.000 1.025 122 R HN 0.185 nan 8.270 nan 0.000 0.469 123 K N 0.711 120.895 120.400 -0.361 0.000 2.447 123 K HA 0.031 4.351 4.320 -0.000 0.000 0.205 123 K C -0.383 175.648 176.600 -0.948 0.000 1.059 123 K CA 0.002 55.842 56.287 -0.744 0.000 1.065 123 K CB 0.771 33.063 32.500 -0.345 0.000 0.885 123 K HN 0.539 nan 8.250 nan 0.000 0.545 124 D N 0.717 120.787 120.400 -0.549 0.000 2.619 124 D HA -0.021 4.619 4.640 -0.000 0.000 0.224 124 D C 0.336 176.485 176.300 -0.252 0.000 1.133 124 D CA -0.323 53.474 54.000 -0.338 0.000 1.017 124 D CB -0.208 40.490 40.800 -0.171 0.000 1.077 124 D HN 0.173 nan 8.370 nan 0.000 0.503 125 Y N 0.424 120.732 120.300 0.013 0.000 2.352 125 Y HA -0.150 4.400 4.550 -0.000 0.000 0.292 125 Y C 1.965 177.877 175.900 0.021 0.000 1.136 125 Y CA 0.550 58.667 58.100 0.029 0.000 1.227 125 Y CB -0.040 38.450 38.460 0.049 0.000 0.991 125 Y HN 0.185 nan 8.280 nan 0.000 0.545 126 D N 0.400 120.873 120.400 0.121 0.000 2.097 126 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 126 D C 1.403 177.718 176.300 0.024 0.000 0.989 126 D CA 1.614 55.649 54.000 0.058 0.000 0.827 126 D CB -0.202 40.616 40.800 0.030 0.000 0.966 126 D HN 0.422 nan 8.370 nan 0.000 0.456 127 D N -0.110 120.295 120.400 0.008 0.000 2.183 127 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 127 D C 2.225 178.527 176.300 0.003 0.000 0.962 127 D CA 0.083 54.083 54.000 -0.000 0.000 0.849 127 D CB -0.183 40.608 40.800 -0.015 0.000 0.978 127 D HN 0.083 nan 8.370 nan 0.000 0.488 128 L N 0.375 121.604 121.223 0.011 0.000 2.017 128 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 128 L C 2.095 178.973 176.870 0.014 0.000 1.073 128 L CA 1.424 56.276 54.840 0.020 0.000 0.745 128 L CB -0.693 41.398 42.059 0.054 0.000 0.894 128 L HN 0.042 nan 8.230 nan 0.000 0.432 129 L N -1.440 119.808 121.223 0.042 0.000 2.653 129 L HA 0.183 4.523 4.340 -0.000 0.000 0.231 129 L C 2.230 179.065 176.870 -0.059 0.000 1.153 129 L CA 0.189 55.020 54.840 -0.015 0.000 0.933 129 L CB -0.554 41.583 42.059 0.130 0.000 1.175 129 L HN 0.135 nan 8.230 nan 0.000 0.473 130 A N 0.929 123.726 122.820 -0.038 0.000 1.892 130 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 130 A C 2.218 179.771 177.584 -0.052 0.000 1.188 130 A CA 1.953 53.962 52.037 -0.046 0.000 0.631 130 A CB -0.972 18.019 19.000 -0.015 0.000 0.822 130 A HN 0.441 nan 8.150 nan 0.000 0.447 131 G N -1.011 107.753 108.800 -0.060 0.000 2.956 131 G HA2 0.097 4.056 3.960 -0.000 0.000 0.207 131 G HA3 0.097 4.056 3.960 -0.000 0.000 0.207 131 G C 0.163 174.997 174.900 -0.112 0.000 1.162 131 G CA 0.040 45.104 45.100 -0.060 0.000 0.796 131 G HN 0.569 nan 8.290 nan 0.000 0.527 132 N N 0.490 119.068 118.700 -0.204 0.000 2.546 132 N HA 0.409 5.149 4.740 -0.000 0.000 0.238 132 N C -0.489 175.010 175.510 -0.017 0.000 0.984 132 N CA -0.363 52.453 53.050 -0.389 0.000 0.935 132 N CB 1.584 39.319 38.487 -1.253 0.000 1.122 132 N HN 0.008 nan 8.380 nan 0.000 0.510 133 L N 1.660 122.970 121.223 0.145 0.000 2.349 133 L HA 0.390 4.729 4.340 -0.000 0.000 0.275 133 L C -0.124 177.023 176.870 0.462 0.000 1.115 133 L CA -0.478 54.565 54.840 0.339 0.000 0.820 133 L CB 0.760 42.946 42.059 0.211 0.000 1.135 133 L HN 0.532 nan 8.230 nan 0.000 0.445 134 C N 3.824 123.395 119.300 0.452 0.000 2.482 134 C HA 0.480 4.940 4.460 -0.000 0.000 0.317 134 C C 0.929 175.845 174.990 -0.124 0.000 1.197 134 C CA -0.646 58.416 59.018 0.072 0.000 1.432 134 C CB 1.651 29.250 27.740 -0.235 0.000 2.062 134 C HN 0.982 nan 8.230 nan 0.000 0.471 135 R N 2.347 122.813 120.500 -0.057 0.000 2.334 135 R HA 0.313 4.653 4.340 -0.000 0.000 0.212 135 R C 1.215 177.460 176.300 -0.092 0.000 0.897 135 R CA 1.106 57.175 56.100 -0.053 0.000 1.056 135 R CB -0.299 30.001 30.300 -0.001 0.000 1.046 135 R HN 0.886 nan 8.270 nan 0.000 0.513 136 C N -1.984 117.240 119.300 -0.127 0.000 2.480 136 C HA 0.150 4.610 4.460 -0.000 0.000 0.304 136 C C 2.385 177.291 174.990 -0.139 0.000 1.399 136 C CA 0.746 59.700 59.018 -0.106 0.000 1.900 136 C CB 0.044 27.739 27.740 -0.075 0.000 2.194 136 C HN 0.613 nan 8.230 nan 0.000 0.550 137 T N -1.837 112.591 114.554 -0.209 0.000 2.978 137 T HA 0.295 4.645 4.350 -0.000 0.000 0.262 137 T C 1.626 176.225 174.700 -0.169 0.000 1.063 137 T CA 1.807 63.797 62.100 -0.183 0.000 1.140 137 T CB -0.317 68.425 68.868 -0.211 0.000 0.886 137 T HN 1.076 nan 8.240 nan 0.000 0.470 138 G N 0.110 108.748 108.800 -0.270 0.000 2.176 138 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.232 138 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.232 138 G C 0.619 175.521 174.900 0.004 0.000 0.986 138 G CA 0.263 45.286 45.100 -0.128 0.000 0.643 138 G HN 0.625 nan 8.290 nan 0.000 0.522 139 Y N -2.475 117.819 120.300 -0.011 0.000 3.297 139 Y HA -0.377 4.172 4.550 -0.000 0.000 0.442 139 Y C 2.733 178.622 175.900 -0.018 0.000 1.265 139 Y CA 2.381 60.475 58.100 -0.011 0.000 2.337 139 Y CB -1.868 36.628 38.460 0.061 0.000 0.876 139 Y HN 1.209 nan 8.280 nan 0.000 0.487 140 A N 0.320 123.218 122.820 0.130 0.000 1.917 140 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 140 A C -0.043 177.561 177.584 0.033 0.000 1.182 140 A CA 2.235 54.318 52.037 0.077 0.000 0.633 140 A CB -1.582 17.455 19.000 0.063 0.000 0.819 140 A HN 0.513 nan 8.150 nan 0.000 0.448 141 P HA -0.028 nan 4.420 nan 0.000 0.225 141 P C 1.340 178.623 177.300 -0.028 0.000 1.156 141 P CA 0.748 63.860 63.100 0.020 0.000 0.787 141 P CB -0.144 31.580 31.700 0.040 0.000 0.802 142 I N -0.757 119.775 120.570 -0.063 0.000 2.546 142 I HA -0.140 4.030 4.170 -0.000 0.000 0.255 142 I C 2.594 178.651 176.117 -0.099 0.000 1.163 142 I CA 0.742 61.979 61.300 -0.106 0.000 1.457 142 I CB -0.474 37.408 38.000 -0.195 0.000 1.092 142 I HN -0.107 nan 8.210 nan 0.000 0.434 143 L N 0.852 122.037 121.223 -0.063 0.000 2.056 143 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 143 L C 2.852 179.604 176.870 -0.197 0.000 1.078 143 L CA 1.511 56.285 54.840 -0.110 0.000 0.749 143 L CB -0.273 41.782 42.059 -0.007 0.000 0.901 143 L HN 0.214 nan 8.230 nan 0.000 0.433 144 R N -0.278 120.111 120.500 -0.185 0.000 2.091 144 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 144 R C 2.291 178.259 176.300 -0.554 0.000 1.136 144 R CA 1.456 57.347 56.100 -0.349 0.000 0.959 144 R CB -0.563 29.544 30.300 -0.321 0.000 0.856 144 R HN 0.421 nan 8.270 nan 0.000 0.437 145 A N 1.383 123.976 122.820 -0.379 0.000 1.902 145 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 145 A C 2.410 179.873 177.584 -0.201 0.000 1.181 145 A CA 1.722 53.621 52.037 -0.229 0.000 0.623 145 A CB -0.664 18.292 19.000 -0.072 0.000 0.818 145 A HN 0.411 nan 8.150 nan 0.000 0.443 146 A N -0.338 122.309 122.820 -0.290 0.000 1.898 146 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 146 A C 1.926 179.290 177.584 -0.367 0.000 1.181 146 A CA 1.651 53.425 52.037 -0.438 0.000 0.620 146 A CB -0.483 17.943 19.000 -0.956 0.000 0.819 146 A HN 0.634 nan 8.150 nan 0.000 0.442 147 E N -0.290 119.721 120.200 -0.314 0.000 2.072 147 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 147 E C 2.316 178.888 176.600 -0.048 0.000 0.985 147 E CA 0.842 57.181 56.400 -0.103 0.000 0.801 147 E CB -0.261 29.393 29.700 -0.077 0.000 0.750 147 E HN 0.609 nan 8.360 nan 0.000 0.452 148 A N 1.442 124.195 122.820 -0.112 0.000 1.902 148 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 148 A C 2.368 179.979 177.584 0.045 0.000 1.181 148 A CA 1.666 53.688 52.037 -0.025 0.000 0.623 148 A CB -0.609 18.380 19.000 -0.018 0.000 0.818 148 A HN 0.288 nan 8.150 nan 0.000 0.443 149 A N -0.367 122.482 122.820 0.048 0.000 2.067 149 A HA 0.274 4.594 4.320 -0.000 0.000 0.219 149 A C 2.364 180.086 177.584 0.230 0.000 1.158 149 A CA 1.587 53.696 52.037 0.121 0.000 0.661 149 A CB -0.796 18.267 19.000 0.104 0.000 0.801 149 A HN 1.027 nan 8.150 nan 0.000 0.452 150 A N -0.284 122.645 122.820 0.181 0.000 1.978 150 A HA 0.070 4.390 4.320 -0.000 0.000 0.220 150 A C 2.160 179.806 177.584 0.103 0.000 1.170 150 A CA 1.664 53.800 52.037 0.165 0.000 0.636 150 A CB -1.096 18.005 19.000 0.168 0.000 0.810 150 A HN 0.787 nan 8.150 nan 0.000 0.448 151 G N -0.662 108.197 108.800 0.097 0.000 2.956 151 G HA2 0.214 4.174 3.960 -0.000 0.000 0.207 151 G HA3 0.214 4.174 3.960 -0.000 0.000 0.207 151 G C 0.154 175.100 174.900 0.076 0.000 1.162 151 G CA -0.086 45.054 45.100 0.068 0.000 0.796 151 G HN 0.446 nan 8.290 nan 0.000 0.527 152 E N 1.209 121.489 120.200 0.133 0.000 2.191 152 E HA 0.307 4.657 4.350 -0.000 0.000 0.274 152 E C -2.458 174.229 176.600 0.144 0.000 0.948 152 E CA -2.446 54.032 56.400 0.131 0.000 0.802 152 E CB 1.714 31.489 29.700 0.125 0.000 1.137 152 E HN 0.009 nan 8.360 nan 0.000 0.397 153 P HA 0.143 nan 4.420 nan 0.000 0.267 153 P C -2.458 174.893 177.300 0.084 0.000 1.200 153 P CA -1.084 62.038 63.100 0.037 0.000 0.772 153 P CB -0.545 31.160 31.700 0.009 0.000 0.855 154 P HA 0.061 nan 4.420 nan 0.000 0.266 154 P C -0.269 176.933 177.300 -0.163 0.000 1.195 154 P CA 0.154 63.288 63.100 0.056 0.000 0.768 154 P CB 0.178 31.860 31.700 -0.030 0.000 0.838 155 A N 2.685 125.265 122.820 -0.400 0.000 2.515 155 A HA 0.069 4.388 4.320 -0.000 0.000 0.263 155 A C 1.074 178.254 177.584 -0.674 0.000 1.096 155 A CA -0.087 51.376 52.037 -0.957 0.000 0.769 155 A CB -0.431 17.573 19.000 -1.661 0.000 1.040 155 A HN 0.650 nan 8.150 nan 0.000 0.505 156 D N 2.049 122.204 120.400 -0.408 0.000 2.178 156 D HA -0.240 4.400 4.640 -0.000 0.000 0.202 156 D C 1.323 177.592 176.300 -0.051 0.000 0.974 156 D CA 1.614 55.533 54.000 -0.134 0.000 0.841 156 D CB -0.549 40.258 40.800 0.011 0.000 0.953 156 D HN 0.841 nan 8.370 nan 0.000 0.478 157 W N 1.020 122.337 121.300 0.027 0.000 2.425 157 W HA 0.138 4.798 4.660 -0.000 0.000 0.277 157 W C 1.548 178.094 176.519 0.043 0.000 1.231 157 W CA 0.156 57.520 57.345 0.031 0.000 1.248 157 W CB -0.698 28.778 29.460 0.026 0.000 1.117 157 W HN -0.060 nan 8.180 nan 0.000 0.568 158 L N 0.749 121.780 121.223 -0.320 0.000 2.072 158 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 158 L C 2.766 179.607 176.870 -0.048 0.000 1.079 158 L CA 1.509 56.272 54.840 -0.128 0.000 0.752 158 L CB -0.814 41.113 42.059 -0.219 0.000 0.906 158 L HN 0.097 nan 8.230 nan 0.000 0.436 159 Q N -0.307 119.445 119.800 -0.080 0.000 2.378 159 Q HA -0.031 4.309 4.340 -0.000 0.000 0.205 159 Q C 2.251 178.259 176.000 0.014 0.000 0.954 159 Q CA 0.861 56.646 55.803 -0.030 0.000 0.901 159 Q CB -0.071 28.640 28.738 -0.046 0.000 0.981 159 Q HN 0.493 nan 8.270 nan 0.000 0.483 160 A N 1.339 124.182 122.820 0.038 0.000 2.178 160 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 160 A C 1.018 178.651 177.584 0.082 0.000 1.157 160 A CA 1.323 53.401 52.037 0.069 0.000 0.689 160 A CB -0.124 18.936 19.000 0.101 0.000 0.787 160 A HN 0.203 nan 8.150 nan 0.000 0.465 161 D N -0.122 120.322 120.400 0.073 0.000 2.355 161 D HA 0.166 4.806 4.640 -0.000 0.000 0.218 161 D C 1.869 178.235 176.300 0.110 0.000 1.004 161 D CA 0.889 54.939 54.000 0.083 0.000 0.880 161 D CB -0.167 40.656 40.800 0.037 0.000 0.911 161 D HN 0.444 nan 8.370 nan 0.000 0.528 162 A N 0.967 123.835 122.820 0.080 0.000 2.015 162 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 162 A C 2.233 179.871 177.584 0.090 0.000 1.163 162 A CA 1.471 53.552 52.037 0.074 0.000 0.646 162 A CB -0.372 18.651 19.000 0.040 0.000 0.806 162 A HN 0.222 nan 8.150 nan 0.000 0.448 163 A N -1.309 121.570 122.820 0.098 0.000 2.168 163 A HA 0.217 4.537 4.320 -0.000 0.000 0.215 163 A C 0.775 178.421 177.584 0.104 0.000 1.152 163 A CA -0.002 52.084 52.037 0.082 0.000 0.716 163 A CB -0.548 18.495 19.000 0.073 0.000 0.794 163 A HN 0.498 nan 8.150 nan 0.000 0.465 164 F N 0.122 120.079 119.950 0.011 0.000 2.518 164 F HA 0.320 4.847 4.527 -0.000 0.000 0.359 164 F C 1.652 177.455 175.800 0.005 0.000 1.118 164 F CA 1.323 59.330 58.000 0.011 0.000 1.287 164 F CB 0.446 39.458 39.000 0.020 0.000 1.132 164 F HN 0.197 nan 8.300 nan 0.000 0.587 165 T N 3.053 117.044 114.554 -0.938 0.000 8.709 165 T HA -0.261 4.089 4.350 -0.000 0.000 0.337 165 T C 0.329 174.870 174.700 -0.267 0.000 1.937 165 T CA 1.552 63.265 62.100 -0.646 0.000 2.878 165 T CB -1.448 67.158 68.868 -0.437 0.000 2.537 165 T HN 0.488 nan 8.240 nan 0.000 1.198 180 A N 0.224 123.106 122.820 0.104 0.000 2.562 180 A HA 0.501 4.821 4.320 -0.000 0.000 0.305 180 A C -1.900 175.727 177.584 0.071 0.000 1.059 180 A CA -0.565 51.551 52.037 0.130 0.000 0.835 180 A CB 0.134 19.298 19.000 0.272 0.000 1.299 180 A HN 0.006 nan 8.150 nan 0.000 0.392 181 F N 2.588 122.371 119.950 -0.279 0.000 2.445 181 F HA 0.627 5.154 4.527 -0.000 0.000 0.359 181 F C -0.536 175.053 175.800 -0.351 0.000 1.101 181 F CA -0.698 56.980 58.000 -0.536 0.000 1.177 181 F CB 0.824 38.983 39.000 -1.402 0.000 1.110 181 F HN 0.354 nan 8.300 nan 0.000 0.522 182 L N 9.118 129.828 121.223 -0.856 0.000 2.356 182 L HA 0.395 4.735 4.340 -0.000 0.000 0.264 182 L C -2.133 174.140 176.870 -0.994 0.000 1.029 182 L CA -1.664 52.736 54.840 -0.733 0.000 0.897 182 L CB 0.787 42.502 42.059 -0.574 0.000 1.256 182 L HN 0.442 nan 8.230 nan 0.000 0.444 183 P HA 0.138 nan 4.420 nan 0.000 0.271 183 P C -0.059 177.047 177.300 -0.323 0.000 1.216 183 P CA -0.224 62.440 63.100 -0.727 0.000 0.771 183 P CB 1.509 32.970 31.700 -0.399 0.000 0.864 184 E N 1.071 121.146 120.200 -0.208 0.000 2.060 184 E HA -0.002 4.348 4.350 -0.000 0.000 0.189 184 E C 0.828 177.397 176.600 -0.051 0.000 0.974 184 E CA 1.348 57.686 56.400 -0.103 0.000 0.808 184 E CB -0.320 29.337 29.700 -0.072 0.000 0.768 184 E HN 0.620 nan 8.360 nan 0.000 0.453 185 T N -2.091 112.449 114.554 -0.023 0.000 2.932 185 T HA 0.390 4.740 4.350 -0.000 0.000 0.289 185 T C 1.017 175.737 174.700 0.033 0.000 1.039 185 T CA -0.644 61.463 62.100 0.012 0.000 1.024 185 T CB 1.978 70.866 68.868 0.032 0.000 1.090 185 T HN -0.253 nan 8.240 nan 0.000 0.496 186 S N 0.727 116.459 115.700 0.053 0.000 2.399 186 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 186 S C 1.407 176.101 174.600 0.156 0.000 1.022 186 S CA 1.349 59.606 58.200 0.095 0.000 0.983 186 S CB -0.490 62.790 63.200 0.133 0.000 0.803 186 S HN 0.792 nan 8.310 nan 0.000 0.480 187 D N 1.896 122.379 120.400 0.138 0.000 2.117 187 D HA 0.037 4.676 4.640 -0.000 0.000 0.198 187 D C 2.120 178.525 176.300 0.175 0.000 0.982 187 D CA 1.179 55.272 54.000 0.155 0.000 0.828 187 D CB -0.526 40.342 40.800 0.112 0.000 0.967 187 D HN 0.383 nan 8.370 nan 0.000 0.464 188 A N 0.580 123.498 122.820 0.163 0.000 1.972 188 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 188 A C 2.095 179.882 177.584 0.337 0.000 1.169 188 A CA 0.989 53.161 52.037 0.226 0.000 0.635 188 A CB -0.624 18.494 19.000 0.196 0.000 0.810 188 A HN 0.266 nan 8.150 nan 0.000 0.446 189 L N -0.381 121.002 121.223 0.266 0.000 2.056 189 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 189 L C 2.540 179.583 176.870 0.288 0.000 1.078 189 L CA 2.214 57.220 54.840 0.276 0.000 0.749 189 L CB -0.747 41.288 42.059 -0.039 0.000 0.901 189 L HN 0.281 nan 8.230 nan 0.000 0.433 190 A N -0.858 122.136 122.820 0.290 0.000 1.969 190 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 190 A C 1.972 179.746 177.584 0.316 0.000 1.169 190 A CA 1.653 53.956 52.037 0.442 0.000 0.635 190 A CB -0.757 18.530 19.000 0.478 0.000 0.810 190 A HN 0.557 nan 8.150 nan 0.000 0.445 191 D N -1.443 119.112 120.400 0.259 0.000 2.117 191 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 191 D C 1.617 178.027 176.300 0.185 0.000 0.987 191 D CA 1.349 55.463 54.000 0.189 0.000 0.829 191 D CB -0.306 40.600 40.800 0.177 0.000 0.961 191 D HN 0.780 nan 8.370 nan 0.000 0.460 192 W N 0.097 121.416 121.300 0.032 0.000 2.481 192 W HA -0.154 4.506 4.660 -0.000 0.000 0.293 192 W C 2.126 178.718 176.519 0.122 0.000 1.201 192 W CA 0.525 57.836 57.345 -0.056 0.000 1.328 192 W CB -0.402 28.752 29.460 -0.510 0.000 1.112 192 W HN -0.098 nan 8.180 nan 0.000 0.546 193 Y N 0.442 120.876 120.300 0.223 0.000 2.439 193 Y HA -0.086 4.464 4.550 -0.000 0.000 0.292 193 Y C 2.043 177.940 175.900 -0.005 0.000 1.130 193 Y CA 1.420 59.575 58.100 0.091 0.000 1.254 193 Y CB -0.684 37.926 38.460 0.250 0.000 1.000 193 Y HN 0.021 nan 8.280 nan 0.000 0.554 194 L N 0.093 121.299 121.223 -0.029 0.000 2.217 194 L HA 0.110 4.450 4.340 -0.000 0.000 0.211 194 L C 2.141 178.862 176.870 -0.248 0.000 1.107 194 L CA 1.897 56.656 54.840 -0.134 0.000 0.783 194 L CB -0.878 41.172 42.059 -0.015 0.000 0.919 194 L HN 0.142 nan 8.230 nan 0.000 0.442 195 A N -2.182 120.448 122.820 -0.316 0.000 2.081 195 A HA 0.041 4.361 4.320 -0.000 0.000 0.214 195 A C 0.487 177.532 177.584 -0.899 0.000 1.158 195 A CA 0.429 52.147 52.037 -0.532 0.000 0.724 195 A CB -0.373 18.320 19.000 -0.512 0.000 0.826 195 A HN 0.577 nan 8.150 nan 0.000 0.463 196 H N -0.596 118.111 119.070 -0.605 0.000 2.569 196 H HA 0.190 4.746 4.556 -0.000 0.000 0.247 196 H C -2.213 172.809 175.328 -0.510 0.000 1.346 196 H CA -1.393 54.282 56.048 -0.621 0.000 1.502 196 H CB 1.036 30.164 29.762 -1.058 0.000 1.512 196 H HN 0.288 nan 8.280 nan 0.000 0.502 197 P HA -0.102 nan 4.420 nan 0.000 0.221 197 P C 1.149 178.353 177.300 -0.161 0.000 1.150 197 P CA 0.890 63.728 63.100 -0.437 0.000 0.800 197 P CB 0.699 32.222 31.700 -0.295 0.000 0.787 198 E N -0.063 120.103 120.200 -0.057 0.000 2.445 198 E HA 0.255 4.604 4.350 -0.000 0.000 0.189 198 E C 0.244 176.920 176.600 0.127 0.000 1.069 198 E CA -0.355 56.069 56.400 0.040 0.000 0.871 198 E CB -0.711 28.996 29.700 0.011 0.000 0.991 198 E HN 0.119 nan 8.360 nan 0.000 0.481 199 A N -0.084 122.861 122.820 0.210 0.000 2.388 199 A HA 0.326 4.646 4.320 -0.000 0.000 0.257 199 A C 0.140 177.911 177.584 0.311 0.000 1.095 199 A CA -0.329 51.879 52.037 0.285 0.000 0.791 199 A CB 0.435 19.647 19.000 0.353 0.000 1.029 199 A HN 0.171 nan 8.150 nan 0.000 0.489 200 T N 3.871 118.561 114.554 0.227 0.000 2.739 200 T HA 0.371 4.721 4.350 -0.000 0.000 0.298 200 T C 0.051 174.791 174.700 0.067 0.000 0.929 200 T CA 0.128 62.331 62.100 0.171 0.000 1.014 200 T CB -0.473 68.491 68.868 0.160 0.000 0.914 200 T HN 0.405 nan 8.240 nan 0.000 0.509 201 L N 4.725 125.966 121.223 0.030 0.000 2.313 201 L HA 0.423 4.762 4.340 -0.000 0.000 0.282 201 L C 0.223 177.018 176.870 -0.125 0.000 1.092 201 L CA -0.304 54.480 54.840 -0.092 0.000 0.831 201 L CB 0.234 42.194 42.059 -0.165 0.000 1.159 201 L HN 0.538 nan 8.230 nan 0.000 0.442 202 I N 3.258 123.686 120.570 -0.237 0.000 2.388 202 I HA 0.287 4.457 4.170 -0.000 0.000 0.281 202 I C 0.830 176.879 176.117 -0.112 0.000 1.046 202 I CA -0.176 60.979 61.300 -0.241 0.000 1.187 202 I CB 1.498 39.216 38.000 -0.471 0.000 1.351 202 I HN 0.790 nan 8.210 nan 0.000 0.472 203 A N 5.113 127.892 122.820 -0.069 0.000 2.260 203 A HA 0.217 4.537 4.320 -0.000 0.000 0.208 203 A C 2.011 179.592 177.584 -0.006 0.000 1.588 203 A CA 1.220 53.238 52.037 -0.031 0.000 0.600 203 A CB -1.159 17.822 19.000 -0.032 0.000 1.142 203 A HN 0.673 nan 8.150 nan 0.000 0.494 204 G N -2.035 106.752 108.800 -0.023 0.000 2.464 204 G HA2 0.340 4.300 3.960 -0.000 0.000 0.217 204 G HA3 0.340 4.300 3.960 -0.000 0.000 0.217 204 G C 1.220 176.106 174.900 -0.023 0.000 1.138 204 G CA 0.855 45.942 45.100 -0.022 0.000 0.793 204 G HN 1.976 nan 8.290 nan 0.000 0.539 205 G N -0.120 108.646 108.800 -0.056 0.000 2.176 205 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 205 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 205 G C 1.001 175.830 174.900 -0.119 0.000 1.024 205 G CA 1.457 46.496 45.100 -0.101 0.000 0.755 205 G HN 1.249 nan 8.290 nan 0.000 0.507 206 T N -4.144 110.352 114.554 -0.097 0.000 3.107 206 T HA 0.315 4.665 4.350 -0.000 0.000 0.249 206 T C 1.173 175.807 174.700 -0.110 0.000 1.096 206 T CA 1.120 63.176 62.100 -0.074 0.000 1.012 206 T CB 0.516 69.376 68.868 -0.012 0.000 0.977 206 T HN 0.168 nan 8.240 nan 0.000 0.527 207 D N 0.770 121.045 120.400 -0.209 0.000 2.626 207 D HA 0.163 4.803 4.640 -0.000 0.000 0.274 207 D C 2.194 178.019 176.300 -0.791 0.000 1.045 207 D CA 0.410 54.226 54.000 -0.307 0.000 0.925 207 D CB 0.359 41.049 40.800 -0.183 0.000 1.260 207 D HN 0.227 nan 8.370 nan 0.000 0.490 208 V N 2.220 121.580 119.914 -0.924 0.000 2.490 208 V HA -0.209 3.910 4.120 -0.000 0.000 0.250 208 V C 2.552 178.239 176.094 -0.677 0.000 1.061 208 V CA 2.077 63.599 62.300 -1.297 0.000 1.064 208 V CB -0.810 30.586 31.823 -0.711 0.000 0.670 208 V HN 0.204 nan 8.190 nan 0.000 0.461 209 S N 0.106 115.590 115.700 -0.360 0.000 2.423 209 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 209 S C 1.901 176.450 174.600 -0.085 0.000 1.014 209 S CA 1.036 59.150 58.200 -0.144 0.000 0.965 209 S CB -0.543 62.610 63.200 -0.077 0.000 0.785 209 S HN 0.524 nan 8.310 nan 0.000 0.495 210 L N -0.470 120.669 121.223 -0.141 0.000 2.275 210 L HA -0.027 4.313 4.340 -0.000 0.000 0.215 210 L C 2.393 179.374 176.870 0.185 0.000 1.119 210 L CA 0.911 55.758 54.840 0.011 0.000 0.790 210 L CB -0.609 41.467 42.059 0.027 0.000 0.919 210 L HN 0.442 nan 8.230 nan 0.000 0.443 211 W N -0.970 120.355 121.300 0.042 0.000 2.436 211 W HA -0.060 4.600 4.660 -0.000 0.000 0.284 211 W C 2.394 178.937 176.519 0.039 0.000 1.225 211 W CA 0.587 57.956 57.345 0.040 0.000 1.271 211 W CB -1.182 28.302 29.460 0.040 0.000 1.114 211 W HN 0.007 nan 8.180 nan 0.000 0.559 212 V N 0.943 120.996 119.914 0.231 0.000 2.426 212 V HA -0.166 3.954 4.120 -0.000 0.000 0.242 212 V C 2.388 178.549 176.094 0.113 0.000 1.036 212 V CA 2.925 65.316 62.300 0.153 0.000 1.044 212 V CB -0.619 31.276 31.823 0.121 0.000 0.688 212 V HN 0.190 nan 8.190 nan 0.000 0.462 213 T N -2.431 112.178 114.554 0.092 0.000 2.857 213 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 213 T C 1.907 176.655 174.700 0.079 0.000 1.048 213 T CA 1.185 63.330 62.100 0.075 0.000 1.139 213 T CB -0.165 68.737 68.868 0.056 0.000 0.874 213 T HN 0.402 nan 8.240 nan 0.000 0.455 214 K N 1.052 121.510 120.400 0.097 0.000 2.273 214 K HA 0.484 4.804 4.320 -0.000 0.000 0.206 214 K C 2.530 179.190 176.600 0.100 0.000 1.072 214 K CA 0.943 57.285 56.287 0.092 0.000 0.953 214 K CB -0.649 31.907 32.500 0.093 0.000 1.043 214 K HN 0.370 nan 8.250 nan 0.000 0.477 215 A N 1.527 124.429 122.820 0.136 0.000 2.235 215 A HA 0.105 4.424 4.320 -0.000 0.000 0.208 215 A C 0.933 178.575 177.584 0.096 0.000 1.172 215 A CA 0.228 52.334 52.037 0.116 0.000 0.786 215 A CB -0.608 18.476 19.000 0.140 0.000 0.804 215 A HN 0.396 nan 8.150 nan 0.000 0.479 216 L N -1.367 119.918 121.223 0.104 0.000 3.839 216 L HA -0.257 4.083 4.340 -0.000 0.000 0.416 216 L C 0.598 177.520 176.870 0.087 0.000 1.195 216 L CA 0.208 55.100 54.840 0.087 0.000 0.946 216 L CB -1.455 40.642 42.059 0.064 0.000 1.891 216 L HN 0.504 nan 8.230 nan 0.000 0.963 217 R N 0.370 120.939 120.500 0.114 0.000 2.615 217 R HA 0.263 4.603 4.340 -0.000 0.000 0.270 217 R C 0.168 176.536 176.300 0.113 0.000 1.081 217 R CA -0.540 55.621 56.100 0.102 0.000 1.154 217 R CB 0.828 31.192 30.300 0.107 0.000 1.063 217 R HN -0.003 nan 8.270 nan 0.000 0.519 218 D N 1.947 122.401 120.400 0.090 0.000 2.217 218 D HA 0.249 4.889 4.640 -0.000 0.000 0.243 218 D C -1.071 175.290 176.300 0.102 0.000 1.054 218 D CA -0.476 53.579 54.000 0.091 0.000 0.838 218 D CB 1.025 41.866 40.800 0.068 0.000 1.162 218 D HN 0.245 nan 8.370 nan 0.000 0.472 219 L N 5.929 127.222 121.223 0.116 0.000 2.301 219 L HA 0.418 4.758 4.340 -0.000 0.000 0.278 219 L C -1.959 174.971 176.870 0.101 0.000 1.022 219 L CA -1.488 53.426 54.840 0.123 0.000 0.854 219 L CB 1.417 43.567 42.059 0.151 0.000 1.226 219 L HN 0.233 nan 8.230 nan 0.000 0.429 220 P HA 0.268 nan 4.420 nan 0.000 0.281 220 P C -0.612 176.751 177.300 0.104 0.000 1.264 220 P CA -0.541 62.612 63.100 0.089 0.000 0.824 220 P CB 1.056 32.800 31.700 0.074 0.000 1.092 221 E N -1.150 119.120 120.200 0.115 0.000 2.613 221 E HA -0.085 4.265 4.350 -0.000 0.000 0.161 221 E C -1.517 175.212 176.600 0.213 0.000 1.664 221 E CA 0.336 56.833 56.400 0.161 0.000 0.661 221 E CB -1.352 28.420 29.700 0.120 0.000 1.098 221 E HN 0.167 nan 8.360 nan 0.000 0.364 222 V N 1.617 121.635 119.914 0.174 0.000 2.555 222 V HA 0.881 5.001 4.120 -0.000 0.000 0.302 222 V C 0.203 176.255 176.094 -0.070 0.000 1.038 222 V CA -0.017 62.294 62.300 0.019 0.000 0.887 222 V CB 1.875 33.643 31.823 -0.091 0.000 0.991 222 V HN 0.605 nan 8.190 nan 0.000 0.434 223 A N 4.729 127.427 122.820 -0.204 0.000 2.356 223 A HA 0.865 5.184 4.320 -0.000 0.000 0.310 223 A C -1.220 176.110 177.584 -0.424 0.000 1.075 223 A CA -0.388 51.473 52.037 -0.293 0.000 0.746 223 A CB 0.859 19.740 19.000 -0.198 0.000 1.221 223 A HN 0.628 nan 8.150 nan 0.000 0.443 224 F N 2.645 122.493 119.950 -0.170 0.000 2.385 224 F HA 0.349 4.876 4.527 -0.000 0.000 0.360 224 F C 1.050 176.776 175.800 -0.123 0.000 1.122 224 F CA -0.286 57.645 58.000 -0.115 0.000 1.090 224 F CB 1.477 40.430 39.000 -0.079 0.000 1.150 224 F HN 0.521 nan 8.300 nan 0.000 0.472 225 L N 1.445 122.687 121.223 0.032 0.000 2.446 225 L HA -0.010 4.330 4.340 -0.000 0.000 0.219 225 L C 1.928 178.793 176.870 -0.007 0.000 1.116 225 L CA 0.364 55.181 54.840 -0.039 0.000 0.844 225 L CB -0.367 41.637 42.059 -0.092 0.000 0.970 225 L HN 0.632 nan 8.230 nan 0.000 0.457 226 S N -1.790 113.925 115.700 0.026 0.000 2.803 226 S HA -0.047 4.423 4.470 -0.000 0.000 0.226 226 S C 1.111 175.566 174.600 -0.242 0.000 0.962 226 S CA 0.219 58.365 58.200 -0.089 0.000 0.968 226 S CB -0.715 62.419 63.200 -0.111 0.000 0.786 226 S HN 0.474 nan 8.310 nan 0.000 0.527 227 H N -1.048 117.967 119.070 -0.091 0.000 2.893 227 H HA 0.282 4.838 4.556 -0.000 0.000 0.270 227 H C -0.377 174.888 175.328 -0.104 0.000 1.095 227 H CA -0.502 55.482 56.048 -0.108 0.000 1.186 227 H CB 0.363 30.040 29.762 -0.142 0.000 1.562 227 H HN 0.412 nan 8.280 nan 0.000 0.536 228 C N 2.835 122.126 119.300 -0.014 0.000 2.192 228 C HA 0.116 4.576 4.460 -0.000 0.000 0.337 228 C C 1.830 176.798 174.990 -0.036 0.000 1.103 228 C CA -0.368 58.631 59.018 -0.032 0.000 1.581 228 C CB -0.422 27.293 27.740 -0.042 0.000 2.070 228 C HN 0.492 nan 8.230 nan 0.000 0.485 229 K N 1.746 122.126 120.400 -0.033 0.000 2.063 229 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 229 K C 1.668 178.250 176.600 -0.030 0.000 1.048 229 K CA 1.974 58.239 56.287 -0.037 0.000 0.928 229 K CB 0.002 32.484 32.500 -0.031 0.000 0.713 229 K HN 0.769 nan 8.250 nan 0.000 0.442 230 D N 0.938 121.328 120.400 -0.017 0.000 2.310 230 D HA -0.174 4.466 4.640 -0.000 0.000 0.212 230 D C 1.720 178.018 176.300 -0.003 0.000 0.965 230 D CA 0.794 54.789 54.000 -0.008 0.000 0.879 230 D CB -0.266 40.538 40.800 0.006 0.000 0.921 230 D HN 0.196 nan 8.370 nan 0.000 0.510 231 L N -0.292 120.928 121.223 -0.005 0.000 2.341 231 L HA 0.194 4.533 4.340 -0.000 0.000 0.214 231 L C 1.400 178.257 176.870 -0.022 0.000 1.115 231 L CA 0.500 55.343 54.840 0.004 0.000 0.820 231 L CB 0.045 42.107 42.059 0.004 0.000 0.944 231 L HN 0.032 nan 8.230 nan 0.000 0.452 232 A N -0.288 122.507 122.820 -0.041 0.000 3.264 232 A HA 0.318 4.638 4.320 -0.000 0.000 0.299 232 A C -0.379 177.162 177.584 -0.071 0.000 1.272 232 A CA -0.366 51.635 52.037 -0.060 0.000 1.030 232 A CB -0.170 18.789 19.000 -0.068 0.000 1.102 232 A HN 0.174 nan 8.150 nan 0.000 0.615 233 Q N 0.142 119.899 119.800 -0.071 0.000 2.337 233 Q HA 0.505 4.845 4.340 -0.000 0.000 0.266 233 Q C -1.044 174.881 176.000 -0.125 0.000 1.023 233 Q CA -0.205 55.547 55.803 -0.085 0.000 0.829 233 Q CB 2.306 31.011 28.738 -0.056 0.000 1.306 233 Q HN 0.540 nan 8.270 nan 0.000 0.449 234 I N 3.059 123.520 120.570 -0.183 0.000 2.306 234 I HA 0.365 4.535 4.170 -0.000 0.000 0.288 234 I C 0.183 176.189 176.117 -0.184 0.000 1.036 234 I CA -0.261 60.863 61.300 -0.293 0.000 1.221 234 I CB 0.758 38.386 38.000 -0.620 0.000 1.385 234 I HN 0.226 nan 8.210 nan 0.000 0.472 235 R N 4.133 124.578 120.500 -0.091 0.000 2.873 235 R HA 0.506 4.846 4.340 -0.000 0.000 0.264 235 R C -0.617 175.731 176.300 0.080 0.000 1.026 235 R CA -0.914 55.183 56.100 -0.006 0.000 1.002 235 R CB 1.930 32.225 30.300 -0.008 0.000 1.174 235 R HN 0.466 nan 8.270 nan 0.000 0.488 236 E N 0.972 121.231 120.200 0.099 0.000 2.134 236 E HA 0.134 4.484 4.350 -0.000 0.000 0.278 236 E C -1.091 175.508 176.600 -0.001 0.000 0.959 236 E CA -0.215 56.244 56.400 0.099 0.000 0.783 236 E CB 1.609 31.390 29.700 0.135 0.000 1.095 236 E HN 0.349 nan 8.360 nan 0.000 0.399 237 T N 3.697 118.217 114.554 -0.057 0.000 2.929 237 T HA 0.322 4.672 4.350 -0.000 0.000 0.284 237 T C -1.814 172.828 174.700 -0.097 0.000 1.014 237 T CA -2.247 59.816 62.100 -0.062 0.000 1.051 237 T CB 1.145 69.984 68.868 -0.048 0.000 1.028 237 T HN 0.345 nan 8.240 nan 0.000 0.485 238 P HA 0.022 nan 4.420 nan 0.000 0.234 238 P C -0.241 177.013 177.300 -0.077 0.000 1.162 238 P CA 0.860 63.921 63.100 -0.065 0.000 0.759 238 P CB -0.231 31.445 31.700 -0.040 0.000 0.813 239 D N -2.503 117.843 120.400 -0.090 0.000 2.940 239 D HA 0.455 5.095 4.640 -0.000 0.000 0.366 239 D C 0.719 176.958 176.300 -0.102 0.000 1.446 239 D CA -0.533 53.419 54.000 -0.081 0.000 0.780 239 D CB 0.377 41.150 40.800 -0.046 0.000 1.206 239 D HN 0.144 nan 8.370 nan 0.000 0.454 240 G N -0.389 108.286 108.800 -0.209 0.000 2.225 240 G HA2 0.087 4.047 3.960 -0.000 0.000 0.203 240 G HA3 0.087 4.047 3.960 -0.000 0.000 0.203 240 G C -1.788 172.824 174.900 -0.480 0.000 1.335 240 G CA -1.087 43.848 45.100 -0.274 0.000 1.183 240 G HN 0.112 nan 8.290 nan 0.000 0.488 241 Y N 0.545 120.906 120.300 0.102 0.000 2.373 241 Y HA 0.569 5.119 4.550 -0.000 0.000 0.336 241 Y C 0.751 176.650 175.900 -0.002 0.000 0.979 241 Y CA -0.087 58.060 58.100 0.080 0.000 1.080 241 Y CB 2.513 41.098 38.460 0.209 0.000 1.190 241 Y HN 0.904 nan 8.280 nan 0.000 0.446 242 G N 4.353 113.212 108.800 0.098 0.000 2.393 242 G HA2 0.533 4.493 3.960 -0.000 0.000 0.311 242 G HA3 0.533 4.493 3.960 -0.000 0.000 0.311 242 G C -0.741 174.135 174.900 -0.041 0.000 1.067 242 G CA -0.316 44.793 45.100 0.016 0.000 1.000 242 G HN 0.590 nan 8.290 nan 0.000 0.422 243 I N 2.818 123.356 120.570 -0.055 0.000 2.330 243 I HA 0.315 4.485 4.170 -0.000 0.000 0.289 243 I C 1.174 177.246 176.117 -0.075 0.000 1.001 243 I CA -0.548 60.686 61.300 -0.110 0.000 1.193 243 I CB 1.694 39.619 38.000 -0.124 0.000 1.345 243 I HN 0.475 nan 8.210 nan 0.000 0.461 244 G N 3.602 112.357 108.800 -0.075 0.000 2.594 244 G HA2 0.328 4.287 3.960 -0.000 0.000 0.243 244 G HA3 0.328 4.287 3.960 -0.000 0.000 0.243 244 G C 0.956 175.831 174.900 -0.041 0.000 1.229 244 G CA 0.023 45.097 45.100 -0.044 0.000 0.843 244 G HN 0.806 nan 8.290 nan 0.000 0.578 245 A N 0.490 123.303 122.820 -0.012 0.000 2.067 245 A HA 0.135 4.454 4.320 -0.000 0.000 0.219 245 A C 2.391 179.964 177.584 -0.020 0.000 1.158 245 A CA 1.874 53.907 52.037 -0.007 0.000 0.661 245 A CB -0.336 18.684 19.000 0.034 0.000 0.801 245 A HN 0.978 nan 8.150 nan 0.000 0.452 246 G N -0.783 108.000 108.800 -0.028 0.000 2.712 246 G HA2 0.260 4.220 3.960 -0.000 0.000 0.212 246 G HA3 0.260 4.220 3.960 -0.000 0.000 0.212 246 G C 0.503 175.365 174.900 -0.063 0.000 1.142 246 G CA 0.368 45.442 45.100 -0.044 0.000 0.789 246 G HN 0.240 nan 8.290 nan 0.000 0.535 247 V N 2.846 122.717 119.914 -0.072 0.000 2.493 247 V HA 0.171 4.291 4.120 -0.000 0.000 0.292 247 V C 1.183 177.220 176.094 -0.094 0.000 1.016 247 V CA 0.095 62.340 62.300 -0.091 0.000 1.097 247 V CB 0.014 31.768 31.823 -0.114 0.000 0.947 247 V HN 0.419 nan 8.190 nan 0.000 0.479 248 T N 3.623 118.120 114.554 -0.095 0.000 2.898 248 T HA 0.263 4.613 4.350 -0.000 0.000 0.301 248 T C 1.323 175.941 174.700 -0.136 0.000 1.049 248 T CA -0.731 61.307 62.100 -0.104 0.000 1.095 248 T CB 0.784 69.599 68.868 -0.088 0.000 0.976 248 T HN 0.288 nan 8.240 nan 0.000 0.539 249 I N 1.575 122.029 120.570 -0.194 0.000 2.208 249 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 249 I C 2.937 178.937 176.117 -0.194 0.000 1.097 249 I CA 1.806 62.925 61.300 -0.300 0.000 1.363 249 I CB -2.261 35.388 38.000 -0.586 0.000 1.051 249 I HN 0.901 nan 8.210 nan 0.000 0.413 250 A N 1.053 123.794 122.820 -0.131 0.000 1.883 250 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 250 A C 2.601 180.148 177.584 -0.063 0.000 1.186 250 A CA 2.279 54.268 52.037 -0.081 0.000 0.624 250 A CB -0.855 18.109 19.000 -0.059 0.000 0.822 250 A HN 0.432 nan 8.150 nan 0.000 0.444 251 A N -0.678 122.102 122.820 -0.066 0.000 1.902 251 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 251 A C 2.150 179.724 177.584 -0.018 0.000 1.181 251 A CA 1.740 53.749 52.037 -0.046 0.000 0.623 251 A CB -0.609 18.352 19.000 -0.065 0.000 0.818 251 A HN 0.707 nan 8.150 nan 0.000 0.443 252 L N -0.194 121.002 121.223 -0.046 0.000 2.046 252 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 252 L C 2.452 179.345 176.870 0.038 0.000 1.077 252 L CA 2.317 57.155 54.840 -0.003 0.000 0.747 252 L CB -0.564 41.452 42.059 -0.071 0.000 0.896 252 L HN 0.446 nan 8.230 nan 0.000 0.432 253 R N -0.596 119.887 120.500 -0.028 0.000 2.096 253 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 253 R C 2.112 178.403 176.300 -0.016 0.000 1.127 253 R CA 1.348 57.430 56.100 -0.029 0.000 0.968 253 R CB -0.356 29.914 30.300 -0.049 0.000 0.861 253 R HN 0.526 nan 8.270 nan 0.000 0.440 254 A N 0.355 123.174 122.820 -0.003 0.000 1.902 254 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 254 A C 1.926 179.520 177.584 0.017 0.000 1.181 254 A CA 1.259 53.295 52.037 -0.002 0.000 0.623 254 A CB -0.688 18.312 19.000 0.001 0.000 0.818 254 A HN 0.535 nan 8.150 nan 0.000 0.443 255 F N 0.869 120.761 119.950 -0.096 0.000 2.163 255 F HA 0.098 4.625 4.527 -0.000 0.000 0.297 255 F C 2.396 178.121 175.800 -0.126 0.000 1.094 255 F CA 1.038 58.965 58.000 -0.123 0.000 1.290 255 F CB -0.392 38.521 39.000 -0.145 0.000 1.017 255 F HN 0.219 nan 8.300 nan 0.000 0.483 256 A N 0.045 122.760 122.820 -0.173 0.000 1.972 256 A HA -0.197 4.122 4.320 -0.000 0.000 0.219 256 A C 1.999 179.456 177.584 -0.211 0.000 1.169 256 A CA 1.588 53.498 52.037 -0.211 0.000 0.635 256 A CB -0.983 18.001 19.000 -0.026 0.000 0.810 256 A HN 0.493 nan 8.150 nan 0.000 0.446 257 E N -0.240 119.863 120.200 -0.161 0.000 2.164 257 E HA -0.205 4.145 4.350 -0.000 0.000 0.206 257 E C 1.809 178.311 176.600 -0.163 0.000 1.032 257 E CA 1.947 58.269 56.400 -0.131 0.000 0.832 257 E CB -0.542 29.095 29.700 -0.105 0.000 0.742 257 E HN 0.556 nan 8.360 nan 0.000 0.460 258 G N -0.036 108.617 108.800 -0.246 0.000 2.670 258 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.215 258 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.215 258 G C -0.837 173.902 174.900 -0.267 0.000 1.359 258 G CA 0.787 45.741 45.100 -0.244 0.000 0.897 258 G HN 0.304 nan 8.290 nan 0.000 0.552 259 P HA -0.089 nan 4.420 nan 0.000 0.215 259 P C 0.067 177.069 177.300 -0.497 0.000 1.153 259 P CA 1.182 64.043 63.100 -0.398 0.000 0.853 259 P CB -0.011 31.430 31.700 -0.431 0.000 0.788 260 H N -0.803 118.151 119.070 -0.194 0.000 2.530 260 H HA 0.206 4.762 4.556 -0.000 0.000 0.246 260 H C -1.670 173.595 175.328 -0.104 0.000 1.346 260 H CA -1.608 54.374 56.048 -0.110 0.000 1.424 260 H CB 1.311 31.028 29.762 -0.074 0.000 1.445 260 H HN 0.169 nan 8.280 nan 0.000 0.511 261 P HA -0.081 nan 4.420 nan 0.000 0.223 261 P C 1.440 178.733 177.300 -0.011 0.000 1.151 261 P CA 0.709 63.788 63.100 -0.034 0.000 0.787 261 P CB 0.408 32.078 31.700 -0.049 0.000 0.788 262 A N 0.101 122.927 122.820 0.010 0.000 1.898 262 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 262 A C 2.201 179.780 177.584 -0.008 0.000 1.181 262 A CA 1.318 53.353 52.037 -0.003 0.000 0.620 262 A CB -1.544 17.460 19.000 0.006 0.000 0.819 262 A HN 0.188 nan 8.150 nan 0.000 0.442 263 L N -0.285 120.946 121.223 0.015 0.000 2.027 263 L HA 0.022 4.362 4.340 -0.000 0.000 0.206 263 L C 2.662 179.529 176.870 -0.006 0.000 1.074 263 L CA 2.119 56.955 54.840 -0.006 0.000 0.745 263 L CB -0.694 41.353 42.059 -0.021 0.000 0.898 263 L HN 0.314 nan 8.230 nan 0.000 0.433 264 A N -0.496 122.320 122.820 -0.007 0.000 1.978 264 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 264 A C 2.299 179.877 177.584 -0.010 0.000 1.170 264 A CA 1.545 53.571 52.037 -0.018 0.000 0.636 264 A CB -1.561 17.419 19.000 -0.035 0.000 0.810 264 A HN 0.555 nan 8.150 nan 0.000 0.448 265 G N -0.390 108.405 108.800 -0.009 0.000 2.402 265 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.216 265 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.216 265 G C 1.481 176.390 174.900 0.014 0.000 1.162 265 G CA 1.142 46.239 45.100 -0.004 0.000 0.777 265 G HN 0.475 nan 8.290 nan 0.000 0.539 266 L N 0.306 121.539 121.223 0.017 0.000 2.072 266 L HA 0.230 4.570 4.340 -0.000 0.000 0.205 266 L C 2.553 179.481 176.870 0.096 0.000 1.079 266 L CA 1.146 56.015 54.840 0.048 0.000 0.752 266 L CB -0.250 41.828 42.059 0.032 0.000 0.906 266 L HN 0.157 nan 8.230 nan 0.000 0.436 267 L N -0.675 120.591 121.223 0.072 0.000 2.456 267 L HA -0.114 4.226 4.340 -0.000 0.000 0.224 267 L C 2.602 179.527 176.870 0.091 0.000 1.148 267 L CA 0.603 55.494 54.840 0.084 0.000 0.825 267 L CB -0.543 41.495 42.059 -0.035 0.000 0.937 267 L HN 0.317 nan 8.230 nan 0.000 0.450 268 R N 0.739 121.275 120.500 0.061 0.000 2.115 268 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 268 R C 1.832 178.181 176.300 0.081 0.000 1.111 268 R CA 1.114 57.244 56.100 0.050 0.000 0.976 268 R CB 0.105 30.416 30.300 0.019 0.000 0.870 268 R HN 0.291 nan 8.270 nan 0.000 0.445 269 R N -0.710 119.852 120.500 0.104 0.000 2.359 269 R HA 0.063 4.403 4.340 -0.000 0.000 0.231 269 R C -0.371 176.006 176.300 0.129 0.000 0.913 269 R CA -0.319 55.846 56.100 0.109 0.000 1.075 269 R CB 0.192 30.556 30.300 0.106 0.000 1.087 269 R HN 0.054 nan 8.270 nan 0.000 0.515 270 F N 1.782 121.740 119.950 0.015 0.000 2.471 270 F HA 0.235 4.762 4.527 -0.000 0.000 0.365 270 F C 1.035 176.839 175.800 0.007 0.000 1.095 270 F CA 0.098 58.104 58.000 0.010 0.000 1.174 270 F CB 0.352 39.355 39.000 0.004 0.000 1.105 270 F HN 0.236 nan 8.300 nan 0.000 0.535 271 A N 3.345 126.124 122.820 -0.069 0.000 5.578 271 A HA -0.265 4.055 4.320 -0.000 0.000 0.312 271 A C 0.425 178.050 177.584 0.069 0.000 1.861 271 A CA 1.365 53.407 52.037 0.007 0.000 0.719 271 A CB -2.077 16.996 19.000 0.122 0.000 1.323 271 A HN 1.560 nan 8.150 nan 0.000 0.387 272 S N -1.657 114.090 115.700 0.077 0.000 2.715 272 S HA 0.625 5.095 4.470 -0.000 0.000 0.307 272 S C 0.461 175.091 174.600 0.050 0.000 1.119 272 S CA 0.682 58.911 58.200 0.047 0.000 0.937 272 S CB 1.810 65.017 63.200 0.012 0.000 1.150 272 S HN 1.297 nan 8.310 nan 0.000 0.521 273 E N 0.570 120.782 120.200 0.020 0.000 2.110 273 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 273 E C 1.830 178.428 176.600 -0.004 0.000 0.988 273 E CA 1.790 58.193 56.400 0.005 0.000 0.804 273 E CB -0.455 29.239 29.700 -0.009 0.000 0.745 273 E HN 0.704 nan 8.360 nan 0.000 0.458 274 Q N -0.841 118.952 119.800 -0.012 0.000 2.224 274 Q HA -0.049 4.291 4.340 -0.000 0.000 0.203 274 Q C 2.083 178.078 176.000 -0.007 0.000 0.970 274 Q CA 1.372 57.163 55.803 -0.021 0.000 0.865 274 Q CB 0.131 28.848 28.738 -0.035 0.000 0.922 274 Q HN 0.204 nan 8.270 nan 0.000 0.445 275 V N -0.082 119.843 119.914 0.019 0.000 2.379 275 V HA -0.134 3.986 4.120 -0.000 0.000 0.243 275 V C 1.964 178.087 176.094 0.048 0.000 1.035 275 V CA 1.362 63.687 62.300 0.043 0.000 1.035 275 V CB -0.364 31.507 31.823 0.081 0.000 0.673 275 V HN 0.231 nan 8.190 nan 0.000 0.457 276 R N 0.005 120.539 120.500 0.057 0.000 2.170 276 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 276 R C 2.295 178.573 176.300 -0.037 0.000 1.145 276 R CA 1.091 57.194 56.100 0.005 0.000 0.984 276 R CB -0.205 30.097 30.300 0.003 0.000 0.869 276 R HN 0.493 nan 8.270 nan 0.000 0.455 277 Q N -0.321 119.462 119.800 -0.028 0.000 2.297 277 Q HA -0.065 4.274 4.340 -0.000 0.000 0.204 277 Q C 1.945 177.914 176.000 -0.052 0.000 0.962 277 Q CA 1.316 57.093 55.803 -0.043 0.000 0.879 277 Q CB 0.527 29.241 28.738 -0.041 0.000 0.947 277 Q HN 0.412 nan 8.270 nan 0.000 0.462 278 V N -4.478 115.410 119.914 -0.044 0.000 3.473 278 V HA 0.468 4.587 4.120 -0.000 0.000 0.253 278 V C 0.903 176.973 176.094 -0.040 0.000 1.340 278 V CA 0.144 62.414 62.300 -0.050 0.000 1.103 278 V CB -0.319 31.474 31.823 -0.050 0.000 0.881 278 V HN 0.002 nan 8.190 nan 0.000 0.451 279 A N 2.509 125.317 122.820 -0.020 0.000 2.477 279 A HA 0.578 4.898 4.320 -0.000 0.000 0.246 279 A C 0.619 178.176 177.584 -0.046 0.000 1.078 279 A CA 0.841 52.878 52.037 -0.001 0.000 0.770 279 A CB -0.232 18.816 19.000 0.079 0.000 1.011 279 A HN 0.871 nan 8.150 nan 0.000 0.494 280 T N 0.040 114.575 114.554 -0.033 0.000 2.940 280 T HA 0.495 4.845 4.350 -0.000 0.000 0.288 280 T C 0.993 175.666 174.700 -0.045 0.000 1.033 280 T CA -0.306 61.761 62.100 -0.055 0.000 1.033 280 T CB 1.065 69.908 68.868 -0.042 0.000 1.079 280 T HN 0.545 nan 8.240 nan 0.000 0.496 281 I N 1.312 121.841 120.570 -0.068 0.000 2.315 281 I HA 0.125 4.295 4.170 -0.000 0.000 0.248 281 I C 2.336 178.458 176.117 0.008 0.000 1.117 281 I CA 1.635 62.908 61.300 -0.045 0.000 1.404 281 I CB -0.616 37.343 38.000 -0.069 0.000 1.071 281 I HN 0.913 nan 8.210 nan 0.000 0.419 282 G N -0.123 108.676 108.800 -0.002 0.000 2.432 282 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 282 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 282 G C 1.582 176.512 174.900 0.050 0.000 1.135 282 G CA 0.633 45.741 45.100 0.013 0.000 0.767 282 G HN 0.534 nan 8.290 nan 0.000 0.550 283 G N 0.323 109.155 108.800 0.052 0.000 2.408 283 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 283 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 283 G C 1.610 176.591 174.900 0.135 0.000 1.156 283 G CA 0.897 46.044 45.100 0.079 0.000 0.793 283 G HN 0.474 nan 8.290 nan 0.000 0.535 284 N N 0.530 119.317 118.700 0.146 0.000 2.120 284 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 284 N C 2.265 177.933 175.510 0.263 0.000 1.024 284 N CA 1.074 54.254 53.050 0.217 0.000 0.852 284 N CB -0.109 38.526 38.487 0.248 0.000 1.003 284 N HN 0.346 nan 8.380 nan 0.000 0.424 285 I N 1.069 121.792 120.570 0.256 0.000 2.233 285 I HA -0.157 4.013 4.170 -0.000 0.000 0.243 285 I C 2.498 178.882 176.117 0.445 0.000 1.093 285 I CA 0.968 62.501 61.300 0.389 0.000 1.380 285 I CB -0.284 37.843 38.000 0.211 0.000 1.067 285 I HN 0.107 nan 8.210 nan 0.000 0.413 286 A N 0.571 123.566 122.820 0.291 0.000 2.015 286 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 286 A C 2.008 179.787 177.584 0.325 0.000 1.163 286 A CA 1.958 54.191 52.037 0.327 0.000 0.646 286 A CB -0.842 18.286 19.000 0.213 0.000 0.806 286 A HN 0.466 nan 8.150 nan 0.000 0.448 287 N N -0.122 118.755 118.700 0.295 0.000 2.223 287 N HA 0.001 4.741 4.740 -0.000 0.000 0.185 287 N C 1.091 176.785 175.510 0.307 0.000 1.016 287 N CA 1.590 54.813 53.050 0.288 0.000 0.863 287 N CB -0.333 38.298 38.487 0.240 0.000 0.983 287 N HN 0.666 nan 8.380 nan 0.000 0.429 288 G N -0.253 108.784 108.800 0.394 0.000 2.314 288 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.292 288 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.292 288 G C -0.213 174.846 174.900 0.264 0.000 1.059 288 G CA 0.676 46.058 45.100 0.470 0.000 0.982 288 G HN 0.556 nan 8.290 nan 0.000 0.505 289 S N 0.159 115.957 115.700 0.163 0.000 2.554 289 S HA 0.677 5.146 4.470 -0.000 0.000 0.278 289 S C 0.060 174.600 174.600 -0.101 0.000 1.242 289 S CA -0.897 57.318 58.200 0.025 0.000 1.051 289 S CB 1.434 64.658 63.200 0.039 0.000 0.986 289 S HN 0.157 nan 8.310 nan 0.000 0.502 290 P HA 0.010 nan 4.420 nan 0.000 0.222 290 P C 0.999 178.198 177.300 -0.168 0.000 1.153 290 P CA 0.884 63.849 63.100 -0.225 0.000 0.798 290 P CB -0.266 31.253 31.700 -0.302 0.000 0.796 291 I N -3.590 116.900 120.570 -0.133 0.000 3.861 291 I HA 0.367 4.537 4.170 -0.000 0.000 0.329 291 I C 0.814 176.876 176.117 -0.092 0.000 1.321 291 I CA -0.602 60.637 61.300 -0.101 0.000 1.126 291 I CB -0.573 37.376 38.000 -0.084 0.000 1.018 291 I HN -0.280 nan 8.210 nan 0.000 0.407 292 G N 1.134 109.887 108.800 -0.078 0.000 2.441 292 G HA2 0.087 4.047 3.960 -0.000 0.000 0.243 292 G HA3 0.087 4.047 3.960 -0.000 0.000 0.243 292 G C 0.075 174.960 174.900 -0.025 0.000 1.281 292 G CA -0.208 44.870 45.100 -0.037 0.000 0.854 292 G HN 0.230 nan 8.290 nan 0.000 0.560 293 D N 1.612 122.027 120.400 0.025 0.000 2.366 293 D HA 0.000 4.640 4.640 -0.000 0.000 0.205 293 D C 2.383 178.788 176.300 0.175 0.000 1.022 293 D CA 0.826 54.876 54.000 0.083 0.000 0.868 293 D CB 0.270 41.109 40.800 0.067 0.000 0.953 293 D HN 0.503 nan 8.370 nan 0.000 0.514 294 G N 2.425 111.381 108.800 0.261 0.000 2.484 294 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.215 294 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.215 294 G C -0.739 174.217 174.900 0.093 0.000 1.219 294 G CA 0.562 45.764 45.100 0.170 0.000 0.791 294 G HN 0.235 nan 8.290 nan 0.000 0.550 295 P HA -0.107 nan 4.420 nan 0.000 0.214 295 P C -1.282 176.014 177.300 -0.007 0.000 1.169 295 P CA 2.313 65.439 63.100 0.043 0.000 0.908 295 P CB -0.933 30.659 31.700 -0.180 0.000 0.791 296 P HA -0.121 nan 4.420 nan 0.000 0.218 296 P C 1.393 178.655 177.300 -0.062 0.000 1.149 296 P CA 1.922 64.981 63.100 -0.068 0.000 0.817 296 P CB -0.656 30.989 31.700 -0.092 0.000 0.785 297 A N -0.297 122.499 122.820 -0.040 0.000 1.877 297 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 297 A C 2.175 179.734 177.584 -0.041 0.000 1.186 297 A CA 1.492 53.501 52.037 -0.046 0.000 0.620 297 A CB -1.610 17.377 19.000 -0.023 0.000 0.822 297 A HN 0.122 nan 8.150 nan 0.000 0.443 298 L N -0.775 120.439 121.223 -0.016 0.000 2.109 298 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 298 L C 2.421 179.295 176.870 0.007 0.000 1.086 298 L CA 0.824 55.656 54.840 -0.012 0.000 0.760 298 L CB -0.587 41.481 42.059 0.016 0.000 0.910 298 L HN 0.323 nan 8.230 nan 0.000 0.437 299 I N 0.586 121.172 120.570 0.026 0.000 2.179 299 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 299 I C 2.850 178.973 176.117 0.009 0.000 1.088 299 I CA 1.277 62.601 61.300 0.039 0.000 1.357 299 I CB -0.460 37.574 38.000 0.056 0.000 1.051 299 I HN 0.192 nan 8.210 nan 0.000 0.409 300 A N 1.302 124.106 122.820 -0.026 0.000 1.972 300 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 300 A C 2.173 179.740 177.584 -0.027 0.000 1.169 300 A CA 1.886 53.894 52.037 -0.048 0.000 0.635 300 A CB -0.678 18.261 19.000 -0.101 0.000 0.810 300 A HN 0.628 nan 8.150 nan 0.000 0.446 301 M N -2.454 117.135 119.600 -0.019 0.000 2.493 301 M HA 0.502 4.982 4.480 -0.000 0.000 0.244 301 M C 0.838 177.146 176.300 0.015 0.000 1.182 301 M CA 0.427 55.729 55.300 0.003 0.000 0.981 301 M CB -0.199 32.398 32.600 -0.006 0.000 1.551 301 M HN 0.540 nan 8.290 nan 0.000 0.476 302 G N 1.356 110.165 108.800 0.015 0.000 2.338 302 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.296 302 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.296 302 G C 0.026 174.942 174.900 0.026 0.000 1.040 302 G CA 0.194 45.309 45.100 0.025 0.000 1.004 302 G HN 1.031 nan 8.290 nan 0.000 0.509 303 A N 0.041 122.874 122.820 0.022 0.000 2.327 303 A HA 0.840 5.160 4.320 -0.000 0.000 0.283 303 A C 0.798 178.398 177.584 0.027 0.000 1.127 303 A CA 0.567 52.616 52.037 0.020 0.000 0.810 303 A CB 0.786 19.790 19.000 0.007 0.000 1.066 303 A HN 1.970 nan 8.150 nan 0.000 0.492 304 S N 1.952 117.661 115.700 0.015 0.000 2.525 304 S HA 0.620 5.090 4.470 -0.000 0.000 0.290 304 S C -0.430 174.158 174.600 -0.020 0.000 1.152 304 S CA -0.639 57.564 58.200 0.006 0.000 1.072 304 S CB 1.053 64.253 63.200 0.001 0.000 1.027 304 S HN 0.918 nan 8.310 nan 0.000 0.500 305 L N 2.401 123.598 121.223 -0.043 0.000 2.357 305 L HA 0.631 4.971 4.340 -0.000 0.000 0.273 305 L C -0.376 176.424 176.870 -0.117 0.000 1.080 305 L CA 0.292 55.064 54.840 -0.113 0.000 0.803 305 L CB 1.716 43.648 42.059 -0.212 0.000 1.174 305 L HN 0.895 nan 8.230 nan 0.000 0.443 306 T N 5.587 120.058 114.554 -0.138 0.000 2.809 306 T HA 0.568 4.918 4.350 -0.000 0.000 0.284 306 T C -0.386 174.206 174.700 -0.179 0.000 0.992 306 T CA -0.365 61.658 62.100 -0.127 0.000 0.957 306 T CB 0.848 69.663 68.868 -0.089 0.000 0.942 306 T HN 0.404 nan 8.240 nan 0.000 0.439 307 L N 2.508 123.618 121.223 -0.188 0.000 2.332 307 L HA 0.763 5.103 4.340 -0.000 0.000 0.269 307 L C 0.258 176.946 176.870 -0.303 0.000 1.016 307 L CA -1.124 53.568 54.840 -0.246 0.000 0.809 307 L CB 1.633 43.587 42.059 -0.175 0.000 1.280 307 L HN 0.399 nan 8.230 nan 0.000 0.447 308 R N 1.118 121.303 120.500 -0.526 0.000 2.604 308 R HA 0.449 4.789 4.340 -0.000 0.000 0.281 308 R C -1.333 174.662 176.300 -0.508 0.000 1.020 308 R CA -0.749 55.012 56.100 -0.565 0.000 0.899 308 R CB 1.745 31.619 30.300 -0.710 0.000 1.205 308 R HN 0.531 nan 8.270 nan 0.000 0.450 309 R N 3.100 123.493 120.500 -0.179 0.000 2.576 309 R HA 0.271 4.611 4.340 -0.000 0.000 0.283 309 R C -0.063 176.265 176.300 0.047 0.000 1.493 309 R CA 0.741 56.836 56.100 -0.010 0.000 1.170 309 R CB 1.165 31.459 30.300 -0.009 0.000 1.189 309 R HN 1.010 nan 8.270 nan 0.000 0.542 310 G N 2.902 111.788 108.800 0.143 0.000 2.950 310 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.299 310 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.299 310 G C 0.494 175.455 174.900 0.100 0.000 1.310 310 G CA 0.422 45.599 45.100 0.129 0.000 0.994 310 G HN 0.561 nan 8.290 nan 0.000 0.575 311 Q N 0.809 120.641 119.800 0.054 0.000 2.317 311 Q HA 0.215 4.555 4.340 -0.000 0.000 0.220 311 Q C 0.180 176.185 176.000 0.009 0.000 0.873 311 Q CA -0.071 55.754 55.803 0.037 0.000 0.936 311 Q CB 0.556 29.313 28.738 0.032 0.000 1.105 311 Q HN 0.584 nan 8.270 nan 0.000 0.520 312 E N 1.672 121.870 120.200 -0.003 0.000 2.373 312 E HA 0.167 4.516 4.350 -0.000 0.000 0.267 312 E C -0.438 176.129 176.600 -0.054 0.000 1.032 312 E CA 0.226 56.611 56.400 -0.024 0.000 0.889 312 E CB 0.929 30.615 29.700 -0.023 0.000 0.984 312 E HN 0.048 nan 8.360 nan 0.000 0.425 313 R N 2.267 122.734 120.500 -0.054 0.000 2.518 313 R HA 0.265 4.605 4.340 -0.000 0.000 0.296 313 R C -0.695 175.568 176.300 -0.062 0.000 1.080 313 R CA -0.414 55.641 56.100 -0.075 0.000 0.922 313 R CB 1.031 31.295 30.300 -0.059 0.000 1.184 313 R HN 0.380 nan 8.270 nan 0.000 0.445 314 R N 2.327 122.783 120.500 -0.074 0.000 2.598 314 R HA 0.508 4.848 4.340 -0.000 0.000 0.279 314 R C -0.488 175.776 176.300 -0.059 0.000 0.984 314 R CA -0.739 55.329 56.100 -0.053 0.000 0.999 314 R CB 1.847 32.122 30.300 -0.041 0.000 1.114 314 R HN 0.380 nan 8.270 nan 0.000 0.493 315 R N 2.574 123.051 120.500 -0.038 0.000 2.621 315 R HA 0.505 4.845 4.340 -0.000 0.000 0.284 315 R C -1.257 175.033 176.300 -0.016 0.000 0.998 315 R CA -0.554 55.524 56.100 -0.036 0.000 0.895 315 R CB 1.809 32.090 30.300 -0.030 0.000 1.195 315 R HN 0.715 nan 8.270 nan 0.000 0.450 316 M N 1.566 121.159 119.600 -0.012 0.000 2.732 316 M HA 0.552 5.031 4.480 -0.000 0.000 0.272 316 M C -2.905 173.410 176.300 0.024 0.000 1.203 316 M CA -2.125 53.183 55.300 0.014 0.000 0.841 316 M CB 2.683 35.303 32.600 0.034 0.000 1.685 316 M HN 0.220 nan 8.290 nan 0.000 0.492 317 P HA 0.101 nan 4.420 nan 0.000 0.267 317 P C 0.563 177.921 177.300 0.098 0.000 1.205 317 P CA -0.336 62.800 63.100 0.060 0.000 0.765 317 P CB 0.536 32.274 31.700 0.063 0.000 0.828 318 L N 4.970 126.258 121.223 0.109 0.000 2.051 318 L HA -0.265 4.075 4.340 -0.000 0.000 0.214 318 L C 2.130 179.194 176.870 0.324 0.000 1.076 318 L CA 2.019 56.967 54.840 0.180 0.000 0.758 318 L CB -1.016 41.155 42.059 0.186 0.000 0.890 318 L HN 0.452 nan 8.230 nan 0.000 0.433 319 E N -1.239 119.128 120.200 0.280 0.000 2.160 319 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 319 E C 1.387 178.172 176.600 0.309 0.000 0.991 319 E CA 1.684 58.278 56.400 0.322 0.000 0.810 319 E CB -0.862 28.953 29.700 0.192 0.000 0.742 319 E HN 0.569 nan 8.360 nan 0.000 0.466 320 D N 0.176 120.703 120.400 0.211 0.000 2.348 320 D HA -0.065 4.575 4.640 -0.000 0.000 0.216 320 D C 1.466 177.851 176.300 0.142 0.000 0.970 320 D CA 0.359 54.450 54.000 0.152 0.000 0.889 320 D CB -0.472 40.391 40.800 0.107 0.000 0.912 320 D HN 0.212 nan 8.370 nan 0.000 0.524 321 F N 0.691 120.620 119.950 -0.035 0.000 2.325 321 F HA 0.026 4.553 4.527 -0.000 0.000 0.299 321 F C 0.256 175.861 175.800 -0.325 0.000 1.090 321 F CA 0.360 58.215 58.000 -0.242 0.000 1.392 321 F CB -0.134 38.607 39.000 -0.432 0.000 1.053 321 F HN -0.281 nan 8.300 nan 0.000 0.521 322 F N 1.550 121.463 119.950 -0.061 0.000 2.335 322 F HA 0.257 4.784 4.527 -0.000 0.000 0.365 322 F C 0.867 176.625 175.800 -0.071 0.000 1.122 322 F CA -0.454 57.465 58.000 -0.134 0.000 1.151 322 F CB 0.387 39.385 39.000 -0.002 0.000 1.282 322 F HN -0.150 nan 8.300 nan 0.000 0.513 323 L N 1.115 122.340 121.223 0.003 0.000 2.034 323 L HA 0.105 4.445 4.340 -0.000 0.000 0.203 323 L C 0.779 177.691 176.870 0.069 0.000 1.074 323 L CA 1.227 56.082 54.840 0.024 0.000 0.748 323 L CB -0.052 41.991 42.059 -0.026 0.000 0.905 323 L HN 0.495 nan 8.230 nan 0.000 0.439 324 E N -2.500 117.747 120.200 0.079 0.000 2.446 324 E HA 0.211 4.561 4.350 -0.000 0.000 0.269 324 E C -1.539 175.171 176.600 0.183 0.000 0.977 324 E CA -0.931 55.539 56.400 0.117 0.000 0.854 324 E CB 1.319 31.073 29.700 0.091 0.000 1.545 324 E HN -0.126 nan 8.360 nan 0.000 0.448 325 Y N 2.254 122.581 120.300 0.044 0.000 2.650 325 Y HA -0.030 4.520 4.550 -0.000 0.000 0.331 325 Y C 0.945 176.864 175.900 0.033 0.000 1.165 325 Y CA 0.536 58.662 58.100 0.043 0.000 1.473 325 Y CB -0.207 38.272 38.460 0.032 0.000 1.224 325 Y HN 0.587 nan 8.280 nan 0.000 0.533 326 R N 1.257 122.043 120.500 0.478 0.000 3.621 326 R HA -0.211 4.129 4.340 -0.000 0.000 0.410 326 R C -0.304 176.062 176.300 0.109 0.000 0.541 326 R CA 1.212 57.453 56.100 0.235 0.000 1.518 326 R CB -0.869 29.477 30.300 0.077 0.000 2.022 326 R HN 0.519 nan 8.270 nan 0.000 0.356 327 K N 2.171 122.621 120.400 0.085 0.000 2.183 327 K HA 0.359 4.679 4.320 -0.000 0.000 0.274 327 K C -0.045 176.504 176.600 -0.085 0.000 1.009 327 K CA -0.108 56.181 56.287 0.003 0.000 0.888 327 K CB 1.651 34.156 32.500 0.008 0.000 1.078 327 K HN 0.040 nan 8.250 nan 0.000 0.459 328 Q N 0.456 120.138 119.800 -0.197 0.000 2.496 328 Q HA 0.207 4.546 4.340 -0.000 0.000 0.286 328 Q C -1.053 174.726 176.000 -0.370 0.000 1.103 328 Q CA -0.645 54.846 55.803 -0.520 0.000 0.813 328 Q CB 1.354 29.577 28.738 -0.858 0.000 1.444 328 Q HN 0.311 nan 8.270 nan 0.000 0.443 329 D N 1.057 121.175 120.400 -0.470 0.000 2.563 329 D HA 0.182 4.821 4.640 -0.000 0.000 0.222 329 D C -1.072 175.281 176.300 0.088 0.000 1.145 329 D CA -0.071 53.867 54.000 -0.103 0.000 1.001 329 D CB 0.013 40.810 40.800 -0.005 0.000 1.049 329 D HN 0.271 nan 8.370 nan 0.000 0.515 330 R N 2.142 122.682 120.500 0.066 0.000 2.502 330 R HA 0.337 4.677 4.340 -0.000 0.000 0.300 330 R C -0.277 176.077 176.300 0.091 0.000 0.984 330 R CA -0.795 55.399 56.100 0.156 0.000 0.882 330 R CB 0.983 31.413 30.300 0.217 0.000 1.180 330 R HN 0.045 nan 8.270 nan 0.000 0.444 331 R N 3.493 124.041 120.500 0.079 0.000 2.615 331 R HA 0.252 4.592 4.340 -0.000 0.000 0.270 331 R C -2.279 174.040 176.300 0.031 0.000 1.081 331 R CA -2.068 54.055 56.100 0.038 0.000 1.154 331 R CB 0.111 30.422 30.300 0.018 0.000 1.063 331 R HN 0.479 nan 8.270 nan 0.000 0.519 332 P HA 0.025 nan 4.420 nan 0.000 0.262 332 P C 0.565 177.784 177.300 -0.134 0.000 1.199 332 P CA 0.928 63.987 63.100 -0.068 0.000 0.763 332 P CB 0.300 31.955 31.700 -0.076 0.000 0.790 333 G N 1.991 110.614 108.800 -0.295 0.000 2.179 333 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.260 333 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.260 333 G C 0.111 174.992 174.900 -0.032 0.000 0.977 333 G CA -0.189 44.613 45.100 -0.497 0.000 0.641 333 G HN 0.581 nan 8.290 nan 0.000 0.533 334 E N 0.021 120.323 120.200 0.169 0.000 2.216 334 E HA 0.645 4.995 4.350 -0.000 0.000 0.279 334 E C 0.059 176.951 176.600 0.486 0.000 0.997 334 E CA -1.097 55.453 56.400 0.250 0.000 0.817 334 E CB 0.477 30.234 29.700 0.095 0.000 1.096 334 E HN 0.487 nan 8.360 nan 0.000 0.393 335 F N 1.062 121.172 119.950 0.266 0.000 2.593 335 F HA 0.561 5.088 4.527 -0.000 0.000 0.320 335 F C -1.043 174.779 175.800 0.036 0.000 1.060 335 F CA -1.400 56.684 58.000 0.141 0.000 0.940 335 F CB 0.515 39.535 39.000 0.033 0.000 1.268 335 F HN 0.035 nan 8.300 nan 0.000 0.475 336 V N 2.168 122.167 119.914 0.142 0.000 2.479 336 V HA 0.072 4.191 4.120 -0.000 0.000 0.281 336 V C 0.724 176.886 176.094 0.114 0.000 1.031 336 V CA 0.286 62.570 62.300 -0.027 0.000 1.038 336 V CB 0.782 32.555 31.823 -0.084 0.000 0.981 336 V HN 1.063 nan 8.190 nan 0.000 0.478 337 E N 3.164 123.343 120.200 -0.035 0.000 2.228 337 E HA 0.111 4.461 4.350 -0.000 0.000 0.197 337 E C 0.643 177.254 176.600 0.019 0.000 0.909 337 E CA 0.830 57.266 56.400 0.061 0.000 0.911 337 E CB 0.844 30.509 29.700 -0.059 0.000 0.887 337 E HN 0.847 nan 8.360 nan 0.000 0.481 338 S N -0.651 115.021 115.700 -0.046 0.000 2.636 338 S HA 0.541 5.010 4.470 -0.000 0.000 0.268 338 S C -0.674 173.885 174.600 -0.069 0.000 1.159 338 S CA -0.485 57.687 58.200 -0.047 0.000 0.815 338 S CB 1.669 64.849 63.200 -0.035 0.000 1.130 338 S HN 0.177 nan 8.310 nan 0.000 0.471 339 V N -2.047 117.836 119.914 -0.052 0.000 3.102 339 V HA 0.967 5.087 4.120 -0.000 0.000 0.312 339 V C -0.930 175.154 176.094 -0.018 0.000 1.135 339 V CA -0.723 61.552 62.300 -0.043 0.000 1.022 339 V CB 1.532 33.334 31.823 -0.034 0.000 1.056 339 V HN 1.087 nan 8.190 nan 0.000 0.436 340 T N 3.637 118.189 114.554 -0.003 0.000 2.930 340 T HA 0.644 4.994 4.350 -0.000 0.000 0.313 340 T C -0.478 174.245 174.700 0.039 0.000 1.019 340 T CA -0.308 61.805 62.100 0.021 0.000 1.004 340 T CB 0.714 69.585 68.868 0.006 0.000 0.987 340 T HN 0.713 nan 8.240 nan 0.000 0.456 341 L N 4.073 125.346 121.223 0.084 0.000 2.360 341 L HA 0.618 4.958 4.340 -0.000 0.000 0.271 341 L C -2.088 174.877 176.870 0.157 0.000 1.057 341 L CA -2.651 52.241 54.840 0.088 0.000 0.803 341 L CB 0.675 42.759 42.059 0.043 0.000 1.207 341 L HN 0.285 nan 8.230 nan 0.000 0.445 342 P HA 0.128 nan 4.420 nan 0.000 0.274 342 P C -0.181 177.287 177.300 0.280 0.000 1.246 342 P CA -0.527 62.663 63.100 0.149 0.000 0.795 342 P CB 1.092 32.866 31.700 0.123 0.000 1.006 343 K N -0.244 120.207 120.400 0.086 0.000 2.032 343 K HA -0.030 4.290 4.320 -0.000 0.000 0.209 343 K C 1.193 177.850 176.600 0.094 0.000 1.048 343 K CA 1.468 57.801 56.287 0.076 0.000 0.927 343 K CB -0.406 32.046 32.500 -0.080 0.000 0.712 343 K HN 0.420 nan 8.250 nan 0.000 0.441 344 S N -1.442 114.284 115.700 0.042 0.000 2.536 344 S HA 0.621 5.091 4.470 -0.000 0.000 0.298 344 S C -1.554 173.080 174.600 0.057 0.000 1.083 344 S CA -0.519 57.655 58.200 -0.044 0.000 0.995 344 S CB 1.887 65.065 63.200 -0.037 0.000 1.058 344 S HN 0.213 nan 8.310 nan 0.000 0.488 345 A N 4.931 127.762 122.820 0.019 0.000 3.200 345 A HA 0.515 4.835 4.320 -0.000 0.000 0.274 345 A C -2.547 175.065 177.584 0.048 0.000 1.220 345 A CA -0.742 51.355 52.037 0.100 0.000 0.904 345 A CB 0.249 19.399 19.000 0.251 0.000 1.415 345 A HN 0.598 nan 8.150 nan 0.000 0.630 346 P HA -0.019 nan 4.420 nan 0.000 0.217 346 P C 1.671 178.982 177.300 0.018 0.000 1.151 346 P CA 1.831 64.927 63.100 -0.007 0.000 0.828 346 P CB 0.254 31.941 31.700 -0.022 0.000 0.788 347 G N -0.552 108.270 108.800 0.036 0.000 2.679 347 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.212 347 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.212 347 G C 0.441 175.443 174.900 0.169 0.000 1.137 347 G CA -0.164 44.988 45.100 0.087 0.000 0.787 347 G HN 0.219 nan 8.290 nan 0.000 0.534 348 L N 0.513 121.795 121.223 0.098 0.000 2.453 348 L HA 0.587 4.927 4.340 -0.000 0.000 0.272 348 L C 0.168 177.079 176.870 0.068 0.000 1.182 348 L CA -0.026 54.856 54.840 0.069 0.000 0.858 348 L CB 0.625 42.718 42.059 0.057 0.000 1.120 348 L HN 0.078 nan 8.230 nan 0.000 0.474 349 R N 2.802 123.307 120.500 0.009 0.000 2.698 349 R HA 0.654 4.994 4.340 -0.000 0.000 0.275 349 R C -1.768 174.300 176.300 -0.387 0.000 1.001 349 R CA -0.357 55.662 56.100 -0.135 0.000 0.896 349 R CB 1.658 31.981 30.300 0.038 0.000 1.218 349 R HN 0.744 nan 8.270 nan 0.000 0.462 350 C N 2.958 121.941 119.300 -0.528 0.000 2.431 350 C HA 0.530 4.990 4.460 -0.000 0.000 0.321 350 C C -1.395 173.301 174.990 -0.490 0.000 1.202 350 C CA -0.841 57.917 59.018 -0.434 0.000 1.398 350 C CB 0.535 28.168 27.740 -0.178 0.000 2.047 350 C HN 0.771 nan 8.230 nan 0.000 0.465 351 Y N 1.811 122.119 120.300 0.012 0.000 2.376 351 Y HA 0.428 4.978 4.550 -0.000 0.000 0.326 351 Y C 0.208 176.127 175.900 0.032 0.000 0.970 351 Y CA -0.587 57.535 58.100 0.036 0.000 1.248 351 Y CB 1.002 39.491 38.460 0.048 0.000 1.117 351 Y HN 0.546 nan 8.280 nan 0.000 0.476 352 K N 4.198 124.712 120.400 0.191 0.000 2.240 352 K HA 0.533 4.853 4.320 -0.000 0.000 0.271 352 K C -1.657 175.036 176.600 0.156 0.000 1.018 352 K CA -0.775 55.592 56.287 0.134 0.000 0.874 352 K CB 0.889 33.451 32.500 0.104 0.000 1.098 352 K HN 0.623 nan 8.250 nan 0.000 0.458 353 L N 3.742 125.033 121.223 0.113 0.000 2.341 353 L HA 0.543 4.883 4.340 -0.000 0.000 0.278 353 L C -1.225 175.690 176.870 0.075 0.000 1.005 353 L CA 0.275 55.178 54.840 0.106 0.000 0.818 353 L CB 1.694 43.799 42.059 0.076 0.000 1.259 353 L HN 0.859 nan 8.230 nan 0.000 0.418 354 S N 2.781 118.512 115.700 0.052 0.000 2.672 354 S HA 0.493 4.963 4.470 -0.000 0.000 0.271 354 S C 0.384 174.949 174.600 -0.058 0.000 1.171 354 S CA -0.944 57.260 58.200 0.007 0.000 0.817 354 S CB 1.306 64.501 63.200 -0.008 0.000 1.150 354 S HN 0.552 nan 8.310 nan 0.000 0.478 355 K N -0.050 120.303 120.400 -0.078 0.000 2.057 355 K HA 0.061 4.381 4.320 -0.000 0.000 0.206 355 K C 0.901 177.373 176.600 -0.213 0.000 1.050 355 K CA 0.991 57.203 56.287 -0.126 0.000 0.935 355 K CB 0.000 32.445 32.500 -0.092 0.000 0.715 355 K HN 0.433 nan 8.250 nan 0.000 0.439 356 R N -0.607 119.777 120.500 -0.194 0.000 2.803 356 R HA 0.215 4.555 4.340 -0.000 0.000 0.276 356 R C 0.377 176.553 176.300 -0.208 0.000 0.978 356 R CA -0.447 55.510 56.100 -0.238 0.000 0.939 356 R CB 0.900 31.144 30.300 -0.093 0.000 1.179 356 R HN -0.137 nan 8.270 nan 0.000 0.472 357 F N 0.223 120.182 119.950 0.015 0.000 2.053 357 F HA -0.043 4.483 4.527 -0.000 0.000 0.292 357 F C 0.802 176.607 175.800 0.008 0.000 1.125 357 F CA 0.617 58.627 58.000 0.017 0.000 1.193 357 F CB 0.036 39.047 39.000 0.018 0.000 0.996 357 F HN 0.415 nan 8.300 nan 0.000 0.470 358 D N 0.541 121.061 120.400 0.200 0.000 2.341 358 D HA 0.126 4.766 4.640 -0.000 0.000 0.245 358 D C -0.049 176.281 176.300 0.050 0.000 1.106 358 D CA 0.046 54.106 54.000 0.100 0.000 0.905 358 D CB 0.726 41.564 40.800 0.064 0.000 1.202 358 D HN 0.031 nan 8.370 nan 0.000 0.426 359 Q N 1.313 121.132 119.800 0.032 0.000 2.448 359 Q HA -0.222 4.118 4.340 -0.000 0.000 0.356 359 Q C -1.714 174.282 176.000 -0.006 0.000 1.430 359 Q CA 0.790 56.598 55.803 0.008 0.000 1.011 359 Q CB -0.848 27.895 28.738 0.008 0.000 1.203 359 Q HN 0.426 nan 8.270 nan 0.000 0.351 360 D N 0.706 121.093 120.400 -0.020 0.000 2.655 360 D HA 0.455 5.095 4.640 -0.000 0.000 0.229 360 D C -0.795 175.470 176.300 -0.058 0.000 1.229 360 D CA -0.528 53.454 54.000 -0.030 0.000 0.807 360 D CB 1.096 41.885 40.800 -0.018 0.000 1.514 360 D HN 0.319 nan 8.370 nan 0.000 0.444 361 I N 1.862 122.397 120.570 -0.057 0.000 2.331 361 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 361 I C 0.513 176.601 176.117 -0.047 0.000 0.998 361 I CA -0.422 60.834 61.300 -0.073 0.000 1.267 361 I CB 1.339 39.300 38.000 -0.065 0.000 1.386 361 I HN 0.155 nan 8.210 nan 0.000 0.476 362 S N 4.977 120.646 115.700 -0.051 0.000 2.546 362 S HA 0.071 4.541 4.470 -0.000 0.000 0.290 362 S C 1.082 175.672 174.600 -0.017 0.000 1.290 362 S CA -0.174 58.013 58.200 -0.022 0.000 1.069 362 S CB 1.356 64.542 63.200 -0.023 0.000 0.846 362 S HN 0.798 nan 8.310 nan 0.000 0.495 363 A N 4.098 126.923 122.820 0.009 0.000 1.855 363 A HA 0.275 4.595 4.320 -0.000 0.000 0.213 363 A C 0.689 178.261 177.584 -0.020 0.000 1.195 363 A CA 0.667 52.713 52.037 0.014 0.000 0.610 363 A CB -0.076 18.974 19.000 0.083 0.000 0.837 363 A HN 0.624 nan 8.150 nan 0.000 0.444 364 V N -1.563 118.343 119.914 -0.014 0.000 2.680 364 V HA 0.485 4.604 4.120 -0.000 0.000 0.309 364 V C -0.779 175.338 176.094 0.038 0.000 1.052 364 V CA -0.803 61.483 62.300 -0.023 0.000 0.908 364 V CB 1.236 33.017 31.823 -0.069 0.000 1.001 364 V HN 0.371 nan 8.190 nan 0.000 0.431 365 C N 3.762 123.105 119.300 0.072 0.000 2.654 365 C HA 0.771 5.231 4.460 -0.000 0.000 0.315 365 C C 0.575 175.578 174.990 0.022 0.000 1.054 365 C CA -0.297 58.752 59.018 0.051 0.000 1.419 365 C CB -0.593 27.146 27.740 -0.002 0.000 1.889 365 C HN 1.137 nan 8.230 nan 0.000 0.447 366 G N 4.119 112.925 108.800 0.010 0.000 2.335 366 G HA2 0.556 4.516 3.960 -0.000 0.000 0.314 366 G HA3 0.556 4.516 3.960 -0.000 0.000 0.314 366 G C -0.533 174.184 174.900 -0.304 0.000 1.129 366 G CA -0.130 44.788 45.100 -0.302 0.000 0.912 366 G HN 0.853 nan 8.290 nan 0.000 0.443 367 C N 3.446 122.456 119.300 -0.484 0.000 2.301 367 C HA 0.591 5.051 4.460 -0.000 0.000 0.323 367 C C -0.095 174.673 174.990 -0.371 0.000 1.265 367 C CA -0.722 58.086 59.018 -0.350 0.000 1.503 367 C CB -0.374 27.218 27.740 -0.247 0.000 2.195 367 C HN 0.601 nan 8.230 nan 0.000 0.477 368 L N 3.888 124.890 121.223 -0.368 0.000 2.334 368 L HA 0.623 4.962 4.340 -0.000 0.000 0.276 368 L C -0.097 176.509 176.870 -0.440 0.000 1.014 368 L CA 0.060 54.588 54.840 -0.520 0.000 0.815 368 L CB 1.035 42.524 42.059 -0.949 0.000 1.268 368 L HN 0.589 nan 8.230 nan 0.000 0.428 369 N N 3.024 121.532 118.700 -0.319 0.000 2.594 369 N HA 0.496 5.236 4.740 -0.000 0.000 0.280 369 N C -1.828 173.646 175.510 -0.061 0.000 1.156 369 N CA -0.240 52.749 53.050 -0.101 0.000 0.831 369 N CB 0.799 39.255 38.487 -0.051 0.000 1.379 369 N HN 0.481 nan 8.380 nan 0.000 0.536 370 L N 1.450 122.690 121.223 0.028 0.000 2.334 370 L HA 0.678 5.018 4.340 -0.000 0.000 0.273 370 L C 0.344 177.192 176.870 -0.036 0.000 1.013 370 L CA -0.883 53.953 54.840 -0.007 0.000 0.816 370 L CB 2.072 44.127 42.059 -0.007 0.000 1.278 370 L HN 0.500 nan 8.230 nan 0.000 0.431 371 T N 0.058 114.578 114.554 -0.057 0.000 2.912 371 T HA 0.751 5.101 4.350 -0.000 0.000 0.288 371 T C -0.559 174.089 174.700 -0.087 0.000 1.030 371 T CA -0.793 61.269 62.100 -0.063 0.000 1.020 371 T CB 1.888 70.736 68.868 -0.033 0.000 1.056 371 T HN 0.312 nan 8.240 nan 0.000 0.480 372 L N 1.669 122.840 121.223 -0.087 0.000 2.341 372 L HA 0.565 4.905 4.340 -0.000 0.000 0.278 372 L C 0.257 177.104 176.870 -0.039 0.000 1.005 372 L CA -1.119 53.673 54.840 -0.079 0.000 0.818 372 L CB 2.146 44.139 42.059 -0.110 0.000 1.259 372 L HN 0.622 nan 8.230 nan 0.000 0.418 373 K N 2.367 122.754 120.400 -0.022 0.000 3.141 373 K HA 0.338 4.658 4.320 -0.000 0.000 0.248 373 K C 0.300 176.900 176.600 -0.001 0.000 1.282 373 K CA 0.000 56.282 56.287 -0.010 0.000 1.251 373 K CB -0.253 32.245 32.500 -0.004 0.000 1.533 373 K HN 0.724 nan 8.250 nan 0.000 0.409 374 G N 1.264 110.062 108.800 -0.003 0.000 2.402 374 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.241 374 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.241 374 G C 0.310 175.226 174.900 0.027 0.000 0.871 374 G CA 0.585 45.691 45.100 0.009 0.000 1.232 374 G HN 0.845 nan 8.290 nan 0.000 0.369 375 S N -0.211 115.517 115.700 0.047 0.000 1.630 375 S HA -0.219 4.251 4.470 -0.000 0.000 0.242 375 S C 1.015 175.677 174.600 0.104 0.000 0.845 375 S CA 2.359 60.613 58.200 0.090 0.000 1.337 375 S CB -1.369 61.873 63.200 0.069 0.000 1.633 375 S HN 1.266 nan 8.310 nan 0.000 0.521 376 K N 1.219 121.654 120.400 0.058 0.000 2.156 376 K HA 0.561 4.881 4.320 -0.000 0.000 0.271 376 K C -0.210 176.408 176.600 0.030 0.000 0.995 376 K CA -0.445 55.873 56.287 0.052 0.000 0.890 376 K CB 1.116 33.635 32.500 0.032 0.000 1.073 376 K HN 0.412 nan 8.250 nan 0.000 0.454 377 I N 3.613 124.207 120.570 0.040 0.000 2.436 377 I HA -0.078 4.092 4.170 -0.000 0.000 0.289 377 I C 1.587 177.700 176.117 -0.006 0.000 1.083 377 I CA 0.163 61.469 61.300 0.010 0.000 1.372 377 I CB 0.461 38.485 38.000 0.039 0.000 1.408 377 I HN 0.625 nan 8.210 nan 0.000 0.516 378 E N 3.843 124.030 120.200 -0.021 0.000 2.022 378 E HA 0.042 4.392 4.350 -0.000 0.000 0.193 378 E C 0.191 176.782 176.600 -0.015 0.000 0.969 378 E CA 1.105 57.495 56.400 -0.017 0.000 0.834 378 E CB 0.215 29.902 29.700 -0.020 0.000 0.798 378 E HN 0.521 nan 8.360 nan 0.000 0.467 379 T N 0.906 115.449 114.554 -0.019 0.000 2.792 379 T HA 0.563 4.913 4.350 -0.000 0.000 0.280 379 T C -0.674 174.016 174.700 -0.017 0.000 0.990 379 T CA -0.527 61.565 62.100 -0.013 0.000 0.960 379 T CB 1.685 70.549 68.868 -0.008 0.000 0.939 379 T HN 0.177 nan 8.240 nan 0.000 0.439 380 A N 4.045 126.858 122.820 -0.013 0.000 2.253 380 A HA 0.603 4.923 4.320 -0.000 0.000 0.316 380 A C 0.205 177.789 177.584 -0.001 0.000 1.327 380 A CA -0.764 51.265 52.037 -0.013 0.000 0.917 380 A CB 0.355 19.343 19.000 -0.019 0.000 1.162 380 A HN 0.719 nan 8.150 nan 0.000 0.535 381 R N 3.165 123.654 120.500 -0.018 0.000 2.312 381 R HA 0.428 4.767 4.340 -0.000 0.000 0.310 381 R C -1.483 174.788 176.300 -0.048 0.000 1.064 381 R CA -0.118 55.973 56.100 -0.015 0.000 0.983 381 R CB 0.868 31.157 30.300 -0.017 0.000 1.139 381 R HN 0.689 nan 8.270 nan 0.000 0.536 382 I N 2.097 122.666 120.570 -0.001 0.000 2.466 382 I HA 0.374 4.544 4.170 -0.000 0.000 0.279 382 I C -0.149 175.950 176.117 -0.030 0.000 1.033 382 I CA -0.549 60.724 61.300 -0.045 0.000 1.123 382 I CB 1.894 39.964 38.000 0.118 0.000 1.237 382 I HN 0.428 nan 8.210 nan 0.000 0.460 383 A N 6.194 128.908 122.820 -0.177 0.000 2.337 383 A HA 0.881 5.201 4.320 -0.000 0.000 0.329 383 A C -1.173 176.220 177.584 -0.318 0.000 1.146 383 A CA -0.308 51.672 52.037 -0.095 0.000 0.800 383 A CB 0.750 19.721 19.000 -0.049 0.000 1.220 383 A HN 0.516 nan 8.150 nan 0.000 0.472 384 F N 0.694 120.633 119.950 -0.018 0.000 2.532 384 F HA 0.620 5.147 4.527 -0.000 0.000 0.321 384 F C 0.907 176.593 175.800 -0.190 0.000 1.089 384 F CA -0.207 57.693 58.000 -0.166 0.000 0.926 384 F CB 2.659 41.401 39.000 -0.429 0.000 1.168 384 F HN 0.725 nan 8.300 nan 0.000 0.459 385 G N 0.030 108.840 108.800 0.017 0.000 2.400 385 G HA2 0.459 4.418 3.960 -0.000 0.000 0.333 385 G HA3 0.459 4.418 3.960 -0.000 0.000 0.333 385 G C 0.573 175.421 174.900 -0.088 0.000 1.143 385 G CA -0.332 44.731 45.100 -0.062 0.000 0.914 385 G HN 1.217 nan 8.290 nan 0.000 0.480 386 G N 0.629 109.355 108.800 -0.124 0.000 2.180 386 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.263 386 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.263 386 G C 1.117 175.910 174.900 -0.177 0.000 0.989 386 G CA 0.984 46.004 45.100 -0.132 0.000 0.692 386 G HN 0.473 nan 8.290 nan 0.000 0.526 387 M N -0.679 118.758 119.600 -0.273 0.000 2.516 387 M HA 0.518 4.998 4.480 -0.000 0.000 0.259 387 M C 1.387 177.555 176.300 -0.220 0.000 1.146 387 M CA 1.322 56.348 55.300 -0.457 0.000 1.122 387 M CB -0.128 31.770 32.600 -1.170 0.000 1.341 387 M HN 0.733 nan 8.290 nan 0.000 0.478 388 A N -1.413 121.359 122.820 -0.081 0.000 2.548 388 A HA 0.722 5.042 4.320 -0.000 0.000 0.282 388 A C 0.963 178.530 177.584 -0.028 0.000 1.288 388 A CA -0.002 52.075 52.037 0.065 0.000 0.748 388 A CB -0.323 18.823 19.000 0.244 0.000 1.339 388 A HN 0.252 nan 8.150 nan 0.000 0.475 389 G N -1.265 107.540 108.800 0.008 0.000 2.848 389 G HA2 0.392 4.352 3.960 -0.000 0.000 0.208 389 G HA3 0.392 4.352 3.960 -0.000 0.000 0.208 389 G C 0.083 174.908 174.900 -0.125 0.000 1.152 389 G CA 1.205 46.256 45.100 -0.082 0.000 0.789 389 G HN 0.986 nan 8.290 nan 0.000 0.531 390 V N 0.492 120.378 119.914 -0.045 0.000 3.049 390 V HA 0.512 4.632 4.120 -0.000 0.000 0.309 390 V C -2.399 173.653 176.094 -0.071 0.000 1.148 390 V CA -2.020 60.256 62.300 -0.040 0.000 0.990 390 V CB 3.226 35.089 31.823 0.067 0.000 1.039 390 V HN -0.038 nan 8.190 nan 0.000 0.430 391 P HA 0.305 nan 4.420 nan 0.000 0.277 391 P C -1.394 175.882 177.300 -0.040 0.000 1.354 391 P CA -0.134 62.854 63.100 -0.186 0.000 0.891 391 P CB 0.087 31.529 31.700 -0.429 0.000 1.058 392 K N 2.716 123.192 120.400 0.126 0.000 2.378 392 K HA 0.636 4.956 4.320 -0.000 0.000 0.244 392 K C -0.212 176.554 176.600 0.277 0.000 1.039 392 K CA -1.254 55.150 56.287 0.194 0.000 0.863 392 K CB 1.939 34.559 32.500 0.201 0.000 1.326 392 K HN 0.049 nan 8.250 nan 0.000 0.460 393 R N -0.166 120.462 120.500 0.213 0.000 2.500 393 R HA 0.341 4.681 4.340 -0.000 0.000 0.277 393 R C -0.340 176.101 176.300 0.235 0.000 1.026 393 R CA -0.604 55.628 56.100 0.220 0.000 1.058 393 R CB 1.489 31.866 30.300 0.129 0.000 1.078 393 R HN 0.800 nan 8.270 nan 0.000 0.509 394 A N 2.074 125.085 122.820 0.319 0.000 3.063 394 A HA 0.267 4.587 4.320 -0.000 0.000 0.263 394 A C 1.360 179.036 177.584 0.152 0.000 1.736 394 A CA 0.203 52.388 52.037 0.247 0.000 1.408 394 A CB -0.448 18.859 19.000 0.511 0.000 1.108 394 A HN 0.910 nan 8.150 nan 0.000 0.621 395 A N 1.487 124.331 122.820 0.041 0.000 1.903 395 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 395 A C 2.438 180.049 177.584 0.044 0.000 1.191 395 A CA 2.420 54.478 52.037 0.035 0.000 0.638 395 A CB -0.784 18.215 19.000 -0.002 0.000 0.823 395 A HN 1.355 nan 8.150 nan 0.000 0.451 396 A N -1.802 121.039 122.820 0.035 0.000 1.872 396 A HA 0.047 4.367 4.320 -0.000 0.000 0.214 396 A C 2.072 179.721 177.584 0.108 0.000 1.187 396 A CA 1.534 53.601 52.037 0.050 0.000 0.614 396 A CB -0.698 18.318 19.000 0.027 0.000 0.826 396 A HN 0.672 nan 8.150 nan 0.000 0.442 397 F N 1.005 120.963 119.950 0.014 0.000 2.171 397 F HA -0.140 4.386 4.527 -0.000 0.000 0.300 397 F C 2.174 178.010 175.800 0.061 0.000 1.090 397 F CA 2.094 60.126 58.000 0.053 0.000 1.293 397 F CB -0.222 38.837 39.000 0.099 0.000 1.013 397 F HN 0.369 nan 8.300 nan 0.000 0.486 398 E N -0.022 120.229 120.200 0.085 0.000 2.051 398 E HA -0.192 4.157 4.350 -0.000 0.000 0.192 398 E C 2.381 178.946 176.600 -0.058 0.000 0.991 398 E CA 1.083 57.479 56.400 -0.007 0.000 0.799 398 E CB -0.460 29.280 29.700 0.066 0.000 0.748 398 E HN 0.455 nan 8.360 nan 0.000 0.449 399 A N 1.185 123.993 122.820 -0.021 0.000 1.972 399 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 399 A C 2.177 179.733 177.584 -0.047 0.000 1.169 399 A CA 1.504 53.526 52.037 -0.024 0.000 0.635 399 A CB -0.343 18.654 19.000 -0.005 0.000 0.810 399 A HN 0.259 nan 8.150 nan 0.000 0.446 400 A N -1.897 120.880 122.820 -0.072 0.000 2.302 400 A HA 0.476 4.796 4.320 -0.000 0.000 0.219 400 A C 1.505 179.002 177.584 -0.146 0.000 1.243 400 A CA 0.469 52.456 52.037 -0.084 0.000 0.856 400 A CB -0.266 18.700 19.000 -0.055 0.000 0.893 400 A HN 0.388 nan 8.150 nan 0.000 0.491 401 L N -0.876 120.244 121.223 -0.172 0.000 2.577 401 L HA 0.412 4.752 4.340 -0.000 0.000 0.225 401 L C 0.544 177.372 176.870 -0.070 0.000 1.053 401 L CA 0.395 55.131 54.840 -0.173 0.000 0.866 401 L CB 0.068 41.959 42.059 -0.279 0.000 1.132 401 L HN 0.324 nan 8.230 nan 0.000 0.486 402 I N 0.143 120.681 120.570 -0.055 0.000 2.775 402 I HA 0.183 4.352 4.170 -0.000 0.000 0.290 402 I C 1.637 177.746 176.117 -0.013 0.000 1.203 402 I CA 1.076 62.361 61.300 -0.025 0.000 1.433 402 I CB -0.117 37.870 38.000 -0.020 0.000 1.354 402 I HN 0.433 nan 8.210 nan 0.000 0.579 403 G N 3.555 112.354 108.800 -0.001 0.000 2.417 403 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.233 403 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.233 403 G C 0.462 175.371 174.900 0.015 0.000 1.103 403 G CA -0.399 44.704 45.100 0.005 0.000 0.647 403 G HN 0.563 nan 8.290 nan 0.000 0.512 404 Q N 1.673 121.482 119.800 0.015 0.000 2.524 404 Q HA 0.279 4.619 4.340 -0.000 0.000 0.246 404 Q C 0.024 176.060 176.000 0.060 0.000 1.063 404 Q CA 0.157 55.976 55.803 0.027 0.000 0.945 404 Q CB 0.326 29.072 28.738 0.013 0.000 1.292 404 Q HN 0.523 nan 8.270 nan 0.000 0.518 405 D N 0.614 121.052 120.400 0.064 0.000 2.339 405 D HA 0.054 4.694 4.640 -0.000 0.000 0.245 405 D C -0.465 175.931 176.300 0.160 0.000 1.115 405 D CA -0.030 54.027 54.000 0.096 0.000 0.917 405 D CB 0.348 41.184 40.800 0.060 0.000 1.192 405 D HN 0.302 nan 8.370 nan 0.000 0.428 406 F N 2.521 122.483 119.950 0.021 0.000 2.541 406 F HA 0.258 4.785 4.527 -0.000 0.000 0.351 406 F C 0.207 176.026 175.800 0.032 0.000 1.209 406 F CA -0.247 57.774 58.000 0.035 0.000 1.277 406 F CB -0.260 38.765 39.000 0.041 0.000 1.632 406 F HN 0.027 nan 8.300 nan 0.000 0.619 407 R N 2.001 122.370 120.500 -0.218 0.000 2.867 407 R HA 0.193 4.533 4.340 -0.000 0.000 0.268 407 R C 1.114 177.281 176.300 -0.221 0.000 1.014 407 R CA -0.732 55.223 56.100 -0.243 0.000 0.946 407 R CB 1.757 32.000 30.300 -0.096 0.000 1.208 407 R HN 0.501 nan 8.270 nan 0.000 0.477 408 E N 0.828 120.923 120.200 -0.175 0.000 2.077 408 E HA -0.231 4.118 4.350 -0.000 0.000 0.193 408 E C 0.622 177.196 176.600 -0.042 0.000 0.989 408 E CA 2.340 58.678 56.400 -0.104 0.000 0.800 408 E CB 0.140 29.793 29.700 -0.078 0.000 0.746 408 E HN 0.651 nan 8.360 nan 0.000 0.452 409 D N -0.453 119.925 120.400 -0.036 0.000 2.117 409 D HA -0.205 4.434 4.640 -0.000 0.000 0.197 409 D C 1.996 178.298 176.300 0.004 0.000 0.987 409 D CA 2.148 56.142 54.000 -0.010 0.000 0.829 409 D CB -0.699 40.094 40.800 -0.010 0.000 0.961 409 D HN 0.258 nan 8.370 nan 0.000 0.460 410 T N -0.530 114.021 114.554 -0.005 0.000 2.737 410 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 410 T C 2.089 176.804 174.700 0.026 0.000 1.038 410 T CA 0.798 62.903 62.100 0.008 0.000 1.144 410 T CB -0.505 68.367 68.868 0.007 0.000 0.866 410 T HN 0.094 nan 8.240 nan 0.000 0.434 411 I N 2.685 123.276 120.570 0.035 0.000 2.264 411 I HA -0.103 4.067 4.170 -0.000 0.000 0.248 411 I C 3.171 179.388 176.117 0.166 0.000 1.111 411 I CA 1.372 62.736 61.300 0.107 0.000 1.382 411 I CB -1.767 36.318 38.000 0.141 0.000 1.060 411 I HN 0.367 nan 8.210 nan 0.000 0.418 412 A N 1.087 123.966 122.820 0.100 0.000 1.940 412 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 412 A C 2.551 180.192 177.584 0.095 0.000 1.176 412 A CA 1.987 54.078 52.037 0.090 0.000 0.631 412 A CB -0.663 18.365 19.000 0.046 0.000 0.814 412 A HN 0.437 nan 8.150 nan 0.000 0.446 413 A N -0.661 122.205 122.820 0.077 0.000 2.014 413 A HA 0.306 4.626 4.320 -0.000 0.000 0.218 413 A C 2.250 179.893 177.584 0.098 0.000 1.163 413 A CA 1.616 53.693 52.037 0.068 0.000 0.652 413 A CB -0.592 18.433 19.000 0.041 0.000 0.808 413 A HN 1.026 nan 8.150 nan 0.000 0.449 414 A N -0.597 122.310 122.820 0.144 0.000 2.178 414 A HA 0.314 4.634 4.320 -0.000 0.000 0.211 414 A C 1.867 179.721 177.584 0.449 0.000 1.157 414 A CA 0.361 52.522 52.037 0.205 0.000 0.780 414 A CB -0.435 18.565 19.000 0.000 0.000 0.828 414 A HN 0.434 nan 8.150 nan 0.000 0.476 415 L N -0.235 121.206 121.223 0.365 0.000 2.081 415 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 415 L C -0.604 176.318 176.870 0.086 0.000 1.080 415 L CA 1.405 56.366 54.840 0.202 0.000 0.754 415 L CB -1.458 40.658 42.059 0.096 0.000 0.893 415 L HN 0.227 nan 8.230 nan 0.000 0.433 416 P HA -0.143 nan 4.420 nan 0.000 0.222 416 P C 1.745 179.080 177.300 0.059 0.000 1.147 416 P CA 1.130 64.261 63.100 0.052 0.000 0.790 416 P CB 0.062 31.791 31.700 0.050 0.000 0.780 417 L N -1.697 119.602 121.223 0.128 0.000 2.275 417 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 417 L C 2.210 179.125 176.870 0.076 0.000 1.119 417 L CA 0.934 55.851 54.840 0.128 0.000 0.790 417 L CB -0.812 41.376 42.059 0.214 0.000 0.919 417 L HN -0.045 nan 8.230 nan 0.000 0.443 418 L N -0.580 120.657 121.223 0.023 0.000 2.191 418 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 418 L C 2.698 179.554 176.870 -0.023 0.000 1.103 418 L CA 0.905 55.710 54.840 -0.058 0.000 0.769 418 L CB -0.614 41.311 42.059 -0.224 0.000 0.908 418 L HN 0.255 nan 8.230 nan 0.000 0.438 419 A N -0.797 122.009 122.820 -0.023 0.000 2.066 419 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 419 A C 2.196 179.766 177.584 -0.024 0.000 1.157 419 A CA 1.043 53.072 52.037 -0.014 0.000 0.670 419 A CB -0.204 18.789 19.000 -0.012 0.000 0.804 419 A HN 0.476 nan 8.150 nan 0.000 0.453 420 Q N -0.670 119.106 119.800 -0.040 0.000 2.212 420 Q HA -0.083 4.257 4.340 -0.000 0.000 0.199 420 Q C 0.978 176.894 176.000 -0.140 0.000 0.950 420 Q CA 0.991 56.758 55.803 -0.060 0.000 0.863 420 Q CB 0.004 28.721 28.738 -0.035 0.000 0.944 420 Q HN 0.540 nan 8.270 nan 0.000 0.465 421 D N -0.336 119.916 120.400 -0.247 0.000 2.183 421 D HA -0.015 4.624 4.640 -0.000 0.000 0.203 421 D C -0.196 175.569 176.300 -0.891 0.000 0.969 421 D CA 1.039 54.673 54.000 -0.609 0.000 0.842 421 D CB 0.319 40.629 40.800 -0.817 0.000 0.957 421 D HN 0.036 nan 8.370 nan 0.000 0.484 422 F N -1.043 118.863 119.950 -0.074 0.000 2.588 422 F HA 0.316 4.843 4.527 -0.000 0.000 0.310 422 F C -0.051 175.704 175.800 -0.075 0.000 1.082 422 F CA -0.949 56.999 58.000 -0.085 0.000 0.929 422 F CB 2.085 40.994 39.000 -0.152 0.000 1.254 422 F HN -0.522 nan 8.300 nan 0.000 0.455 423 T N 3.026 117.661 114.554 0.136 0.000 3.250 423 T HA 0.307 4.656 4.350 -0.000 0.000 0.391 423 T C -2.432 172.300 174.700 0.053 0.000 1.502 423 T CA -1.172 60.968 62.100 0.066 0.000 1.320 423 T CB 0.080 68.973 68.868 0.042 0.000 1.102 423 T HN 0.204 nan 8.240 nan 0.000 0.610 424 P HA 0.312 nan 4.420 nan 0.000 0.271 424 P C -0.349 176.951 177.300 -0.001 0.000 1.233 424 P CA -0.620 62.471 63.100 -0.014 0.000 0.789 424 P CB 0.882 32.540 31.700 -0.070 0.000 0.951 425 L N 0.277 121.497 121.223 -0.005 0.000 2.431 425 L HA 0.360 4.699 4.340 -0.000 0.000 0.260 425 L C 0.679 177.555 176.870 0.011 0.000 1.098 425 L CA 0.201 55.048 54.840 0.011 0.000 0.800 425 L CB 0.876 42.946 42.059 0.019 0.000 1.210 425 L HN 0.311 nan 8.230 nan 0.000 0.465 426 S N 0.270 115.980 115.700 0.017 0.000 2.733 426 S HA 0.517 4.987 4.470 -0.000 0.000 0.307 426 S C -1.172 173.438 174.600 0.017 0.000 1.127 426 S CA -0.860 57.350 58.200 0.017 0.000 1.097 426 S CB 0.670 63.879 63.200 0.016 0.000 1.003 426 S HN 0.656 nan 8.310 nan 0.000 0.477 427 D N 1.959 122.368 120.400 0.015 0.000 2.758 427 D HA 0.303 4.943 4.640 -0.000 0.000 0.262 427 D C 1.531 177.834 176.300 0.005 0.000 1.113 427 D CA -0.885 53.123 54.000 0.013 0.000 1.114 427 D CB -0.113 40.698 40.800 0.018 0.000 1.363 427 D HN 0.293 nan 8.370 nan 0.000 0.617 428 M N -0.711 118.890 119.600 0.002 0.000 2.358 428 M HA 0.052 4.532 4.480 -0.000 0.000 0.264 428 M C 1.306 177.597 176.300 -0.015 0.000 1.064 428 M CA 1.400 56.696 55.300 -0.007 0.000 1.093 428 M CB -1.157 31.440 32.600 -0.005 0.000 1.401 428 M HN 0.262 nan 8.290 nan 0.000 0.440 429 R N 1.678 122.175 120.500 -0.006 0.000 2.062 429 R HA 0.319 4.659 4.340 -0.000 0.000 0.231 429 R C 0.762 177.061 176.300 -0.001 0.000 1.136 429 R CA 1.647 57.745 56.100 -0.004 0.000 0.948 429 R CB -0.287 30.017 30.300 0.007 0.000 0.845 429 R HN 0.663 nan 8.270 nan 0.000 0.430 430 A N -1.276 121.556 122.820 0.022 0.000 2.597 430 A HA 0.470 4.790 4.320 -0.000 0.000 0.292 430 A C -0.769 176.852 177.584 0.062 0.000 1.057 430 A CA -0.497 51.573 52.037 0.054 0.000 0.674 430 A CB 0.724 19.874 19.000 0.249 0.000 1.278 430 A HN 0.187 nan 8.150 nan 0.000 0.416 431 S N 0.595 116.336 115.700 0.068 0.000 2.608 431 S HA 0.543 5.013 4.470 -0.000 0.000 0.261 431 S C 1.355 176.000 174.600 0.075 0.000 1.314 431 S CA 0.203 58.438 58.200 0.058 0.000 0.992 431 S CB 1.218 64.445 63.200 0.046 0.000 0.935 431 S HN 2.155 nan 8.310 nan 0.000 0.564 432 A N 1.477 124.320 122.820 0.038 0.000 1.930 432 A HA 0.212 4.532 4.320 -0.000 0.000 0.217 432 A C 2.398 179.989 177.584 0.012 0.000 1.175 432 A CA 1.579 53.625 52.037 0.015 0.000 0.627 432 A CB -1.680 17.325 19.000 0.008 0.000 0.815 432 A HN 1.330 nan 8.150 nan 0.000 0.443 433 A N -1.309 121.531 122.820 0.034 0.000 1.883 433 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 433 A C 2.172 179.787 177.584 0.052 0.000 1.186 433 A CA 1.789 53.846 52.037 0.033 0.000 0.624 433 A CB -0.829 18.196 19.000 0.042 0.000 0.822 433 A HN 0.733 nan 8.150 nan 0.000 0.444 434 Y N 0.027 120.303 120.300 -0.040 0.000 2.163 434 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 434 Y C 2.521 178.385 175.900 -0.059 0.000 1.136 434 Y CA 1.861 59.935 58.100 -0.044 0.000 1.147 434 Y CB -0.378 38.060 38.460 -0.038 0.000 0.987 434 Y HN 0.231 nan 8.280 nan 0.000 0.509 435 R N -0.772 119.684 120.500 -0.074 0.000 2.103 435 R HA -0.251 4.089 4.340 -0.000 0.000 0.242 435 R C 2.216 178.363 176.300 -0.255 0.000 1.142 435 R CA 2.013 58.002 56.100 -0.185 0.000 0.960 435 R CB -0.355 29.886 30.300 -0.098 0.000 0.858 435 R HN 0.407 nan 8.270 nan 0.000 0.439 436 M N 0.775 120.264 119.600 -0.184 0.000 2.064 436 M HA -0.156 4.324 4.480 -0.000 0.000 0.260 436 M C 1.808 177.985 176.300 -0.204 0.000 1.073 436 M CA 1.688 56.876 55.300 -0.187 0.000 1.124 436 M CB -0.662 31.876 32.600 -0.104 0.000 1.326 436 M HN 0.033 nan 8.290 nan 0.000 0.410 437 N N 0.031 118.630 118.700 -0.169 0.000 2.192 437 N HA -0.159 4.580 4.740 -0.000 0.000 0.188 437 N C 1.439 176.817 175.510 -0.221 0.000 1.013 437 N CA 1.771 54.728 53.050 -0.155 0.000 0.863 437 N CB -0.056 38.375 38.487 -0.093 0.000 0.990 437 N HN 0.505 nan 8.380 nan 0.000 0.430 438 A N 0.330 122.936 122.820 -0.356 0.000 2.016 438 A HA 0.203 4.523 4.320 -0.000 0.000 0.217 438 A C 2.340 179.799 177.584 -0.207 0.000 1.162 438 A CA 1.257 53.079 52.037 -0.358 0.000 0.662 438 A CB -0.489 18.161 19.000 -0.584 0.000 0.812 438 A HN 0.413 nan 8.150 nan 0.000 0.450 439 A N -0.374 122.292 122.820 -0.256 0.000 1.898 439 A HA -0.170 4.149 4.320 -0.000 0.000 0.216 439 A C 2.087 179.577 177.584 -0.156 0.000 1.181 439 A CA 1.530 53.399 52.037 -0.280 0.000 0.620 439 A CB -0.478 18.092 19.000 -0.717 0.000 0.819 439 A HN 0.618 nan 8.150 nan 0.000 0.442 440 Q N -0.662 119.027 119.800 -0.186 0.000 2.172 440 Q HA -0.005 4.334 4.340 -0.000 0.000 0.200 440 Q C 2.328 178.295 176.000 -0.055 0.000 0.964 440 Q CA 1.067 56.791 55.803 -0.131 0.000 0.855 440 Q CB -0.333 28.339 28.738 -0.110 0.000 0.918 440 Q HN 0.676 nan 8.270 nan 0.000 0.444 441 A N 0.688 123.465 122.820 -0.072 0.000 1.969 441 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 441 A C 1.994 179.547 177.584 -0.053 0.000 1.169 441 A CA 1.174 53.174 52.037 -0.062 0.000 0.635 441 A CB -0.373 18.570 19.000 -0.094 0.000 0.810 441 A HN 0.283 nan 8.150 nan 0.000 0.445 442 M N -0.746 118.845 119.600 -0.016 0.000 2.254 442 M HA -0.062 4.418 4.480 -0.000 0.000 0.265 442 M C 2.466 178.847 176.300 0.135 0.000 1.066 442 M CA 1.114 56.414 55.300 0.000 0.000 1.123 442 M CB -0.279 32.434 32.600 0.189 0.000 1.388 442 M HN 0.481 nan 8.290 nan 0.000 0.425 443 A N 0.716 123.639 122.820 0.171 0.000 1.873 443 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 443 A C 2.064 179.804 177.584 0.260 0.000 1.186 443 A CA 1.338 53.540 52.037 0.275 0.000 0.616 443 A CB -0.913 18.254 19.000 0.278 0.000 0.823 443 A HN 0.422 nan 8.150 nan 0.000 0.442 444 L N -0.635 120.672 121.223 0.139 0.000 2.042 444 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 444 L C 2.789 179.693 176.870 0.057 0.000 1.076 444 L CA 1.966 56.854 54.840 0.079 0.000 0.749 444 L CB -0.500 41.577 42.059 0.030 0.000 0.893 444 L HN 0.534 nan 8.230 nan 0.000 0.432 445 R N -0.689 119.820 120.500 0.014 0.000 2.096 445 R HA -0.257 4.083 4.340 -0.000 0.000 0.235 445 R C 2.445 178.794 176.300 0.082 0.000 1.127 445 R CA 1.702 57.763 56.100 -0.064 0.000 0.968 445 R CB -0.522 29.584 30.300 -0.322 0.000 0.861 445 R HN 0.329 nan 8.270 nan 0.000 0.440 446 Y N 0.838 121.220 120.300 0.137 0.000 2.200 446 Y HA -0.154 4.395 4.550 -0.000 0.000 0.290 446 Y C 1.968 178.037 175.900 0.282 0.000 1.137 446 Y CA 1.651 59.945 58.100 0.323 0.000 1.163 446 Y CB -0.089 38.604 38.460 0.389 0.000 0.988 446 Y HN -0.112 nan 8.280 nan 0.000 0.518 447 V N 0.741 120.777 119.914 0.204 0.000 2.307 447 V HA -0.302 3.818 4.120 -0.000 0.000 0.245 447 V C 2.353 178.387 176.094 -0.101 0.000 1.045 447 V CA 2.323 64.573 62.300 -0.084 0.000 1.024 447 V CB -0.662 31.015 31.823 -0.243 0.000 0.651 447 V HN 0.311 nan 8.190 nan 0.000 0.449 448 R N -0.158 120.316 120.500 -0.045 0.000 2.081 448 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 448 R C 2.423 178.712 176.300 -0.018 0.000 1.131 448 R CA 1.701 57.778 56.100 -0.038 0.000 0.960 448 R CB -0.343 29.942 30.300 -0.026 0.000 0.856 448 R HN 0.605 nan 8.270 nan 0.000 0.436 449 E N 0.978 121.178 120.200 0.001 0.000 2.077 449 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 449 E C 1.908 178.500 176.600 -0.014 0.000 0.989 449 E CA 0.844 57.252 56.400 0.013 0.000 0.800 449 E CB 0.078 29.823 29.700 0.075 0.000 0.746 449 E HN 0.300 nan 8.360 nan 0.000 0.452 450 L N 0.737 121.934 121.223 -0.044 0.000 2.362 450 L HA -0.079 4.261 4.340 -0.000 0.000 0.219 450 L C 1.931 178.831 176.870 0.050 0.000 1.134 450 L CA 0.994 55.827 54.840 -0.012 0.000 0.807 450 L CB -0.117 41.951 42.059 0.016 0.000 0.927 450 L HN 0.144 nan 8.230 nan 0.000 0.447 451 S N -1.345 114.373 115.700 0.030 0.000 2.583 451 S HA 0.314 4.784 4.470 -0.000 0.000 0.239 451 S C 1.295 175.897 174.600 0.004 0.000 0.966 451 S CA 0.170 58.381 58.200 0.018 0.000 0.973 451 S CB 0.614 63.806 63.200 -0.013 0.000 0.794 451 S HN 0.478 nan 8.310 nan 0.000 0.463 452 G N 0.995 109.797 108.800 0.003 0.000 2.143 452 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.249 452 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.249 452 G C -0.176 174.723 174.900 -0.001 0.000 0.981 452 G CA 0.239 45.339 45.100 0.001 0.000 0.665 452 G HN 0.671 nan 8.290 nan 0.000 0.528 453 E N 0.427 120.625 120.200 -0.004 0.000 2.366 453 E HA 0.606 4.956 4.350 -0.000 0.000 0.266 453 E C 0.839 177.439 176.600 -0.001 0.000 1.051 453 E CA -0.077 56.320 56.400 -0.005 0.000 0.884 453 E CB 0.632 30.325 29.700 -0.011 0.000 1.006 453 E HN 0.707 nan 8.360 nan 0.000 0.417 454 A N 3.334 126.153 122.820 -0.001 0.000 2.404 454 A HA 0.299 4.619 4.320 -0.000 0.000 0.273 454 A C 0.236 177.820 177.584 -0.000 0.000 1.144 454 A CA -0.379 51.659 52.037 0.001 0.000 0.806 454 A CB 0.556 19.556 19.000 0.000 0.000 1.080 454 A HN 0.501 nan 8.150 nan 0.000 0.509 455 V N 2.031 121.947 119.914 0.003 0.000 3.229 455 V HA 0.224 4.344 4.120 -0.000 0.000 0.239 455 V C 1.237 177.330 176.094 -0.002 0.000 1.390 455 V CA 0.720 63.017 62.300 -0.006 0.000 1.231 455 V CB -0.689 31.125 31.823 -0.015 0.000 1.025 455 V HN 0.973 nan 8.190 nan 0.000 0.461 456 A N 0.425 123.252 122.820 0.012 0.000 2.354 456 A HA 0.468 4.788 4.320 -0.000 0.000 0.281 456 A C 1.030 178.605 177.584 -0.015 0.000 1.174 456 A CA 0.232 52.274 52.037 0.008 0.000 0.828 456 A CB 1.089 20.100 19.000 0.020 0.000 1.099 456 A HN 0.088 nan 8.150 nan 0.000 0.516 457 V N 3.455 123.360 119.914 -0.015 0.000 2.809 457 V HA -0.117 4.003 4.120 -0.000 0.000 0.256 457 V C 1.988 178.027 176.094 -0.091 0.000 1.080 457 V CA 1.747 64.040 62.300 -0.011 0.000 1.102 457 V CB -0.478 31.392 31.823 0.078 0.000 0.705 457 V HN 0.870 nan 8.190 nan 0.000 0.475 458 L N -0.558 120.540 121.223 -0.207 0.000 2.395 458 L HA -0.021 4.319 4.340 -0.000 0.000 0.218 458 L C 2.070 178.854 176.870 -0.144 0.000 1.130 458 L CA 1.041 55.710 54.840 -0.285 0.000 0.826 458 L CB -0.212 41.583 42.059 -0.440 0.000 0.941 458 L HN 0.374 nan 8.230 nan 0.000 0.451 459 E N -0.760 119.387 120.200 -0.089 0.000 2.479 459 E HA 0.049 4.399 4.350 -0.000 0.000 0.193 459 E C 0.133 176.712 176.600 -0.034 0.000 1.049 459 E CA -0.209 56.160 56.400 -0.052 0.000 0.870 459 E CB 0.545 30.226 29.700 -0.032 0.000 0.944 459 E HN 0.156 nan 8.360 nan 0.000 0.492 460 V N 2.620 122.515 119.914 -0.032 0.000 2.508 460 V HA 0.000 4.120 4.120 -0.000 0.000 0.281 460 V C 0.469 176.557 176.094 -0.011 0.000 1.041 460 V CA 0.105 62.396 62.300 -0.014 0.000 1.016 460 V CB 0.801 32.622 31.823 -0.004 0.000 0.984 460 V HN 0.258 nan 8.190 nan 0.000 0.478 461 M N 5.983 125.580 119.600 -0.005 0.000 2.184 461 M HA 0.336 4.816 4.480 -0.000 0.000 0.351 461 M C -1.416 174.887 176.300 0.005 0.000 1.395 461 M CA -1.777 53.522 55.300 -0.002 0.000 1.117 461 M CB 0.079 32.678 32.600 -0.001 0.000 1.708 461 M HN 0.542 nan 8.290 nan 0.000 0.468 462 P HA 0.000 nan 4.420 nan 0.000 0.216 462 P CA 0.000 63.108 63.100 0.014 0.000 0.800 462 P CB 0.000 31.710 31.700 0.017 0.000 0.726