REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2w3s_1_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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 E N 6.116 126.312 120.200 -0.006 0.000 2.113 2 E HA 0.637 4.987 4.350 -0.000 0.000 0.273 2 E C -1.104 175.481 176.600 -0.024 0.000 0.924 2 E CA -0.710 55.685 56.400 -0.008 0.000 0.764 2 E CB 1.216 30.913 29.700 -0.005 0.000 1.104 2 E HN 0.673 nan 8.360 nan 0.000 0.406 3 I N 0.980 121.539 120.570 -0.017 0.000 2.924 3 I HA 0.899 5.069 4.170 -0.000 0.000 0.316 3 I C -0.707 175.423 176.117 0.022 0.000 1.014 3 I CA -0.795 60.503 61.300 -0.003 0.000 1.106 3 I CB 1.975 39.974 38.000 -0.002 0.000 1.311 3 I HN 0.489 nan 8.210 nan 0.000 0.502 4 A N 2.998 125.861 122.820 0.071 0.000 2.539 4 A HA 0.918 5.238 4.320 -0.000 0.000 0.296 4 A C -1.137 176.574 177.584 0.213 0.000 1.073 4 A CA -0.493 51.550 52.037 0.009 0.000 0.700 4 A CB 1.356 20.371 19.000 0.024 0.000 1.296 4 A HN 1.080 nan 8.150 nan 0.000 0.405 5 F N -0.984 119.012 119.950 0.076 0.000 2.744 5 F HA 0.632 5.159 4.527 -0.000 0.000 0.311 5 F C -1.716 173.901 175.800 -0.306 0.000 1.144 5 F CA -1.112 56.873 58.000 -0.026 0.000 0.938 5 F CB 0.862 39.795 39.000 -0.111 0.000 1.292 5 F HN 0.463 nan 8.300 nan 0.000 0.444 6 L N 3.084 123.949 121.223 -0.597 0.000 2.315 6 L HA 0.574 4.914 4.340 -0.000 0.000 0.283 6 L C -0.922 175.891 176.870 -0.095 0.000 1.089 6 L CA -0.403 54.080 54.840 -0.596 0.000 0.833 6 L CB 0.805 42.274 42.059 -0.982 0.000 1.170 6 L HN 0.674 nan 8.230 nan 0.000 0.442 7 L N 5.948 127.159 121.223 -0.019 0.000 2.287 7 L HA 0.461 4.800 4.340 -0.000 0.000 0.287 7 L C -0.172 176.731 176.870 0.055 0.000 1.022 7 L CA -0.175 54.739 54.840 0.123 0.000 0.814 7 L CB 0.769 42.978 42.059 0.250 0.000 1.217 7 L HN 0.685 nan 8.230 nan 0.000 0.420 8 N N 4.769 123.507 118.700 0.063 0.000 2.725 8 N HA -0.234 4.506 4.740 -0.000 0.000 0.280 8 N C 1.034 176.566 175.510 0.037 0.000 1.017 8 N CA 1.177 54.263 53.050 0.059 0.000 0.813 8 N CB -0.859 37.666 38.487 0.062 0.000 0.931 8 N HN 1.139 nan 8.380 nan 0.000 0.570 9 G N -0.321 108.488 108.800 0.015 0.000 2.233 9 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.270 9 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.270 9 G C -0.192 174.699 174.900 -0.015 0.000 1.011 9 G CA 0.908 46.011 45.100 0.006 0.000 0.762 9 G HN 0.671 nan 8.290 nan 0.000 0.511 10 E N -0.164 120.010 120.200 -0.043 0.000 2.314 10 E HA 0.474 4.824 4.350 -0.000 0.000 0.272 10 E C 0.022 176.559 176.600 -0.105 0.000 0.884 10 E CA -0.367 56.006 56.400 -0.046 0.000 0.753 10 E CB 1.461 31.149 29.700 -0.020 0.000 1.213 10 E HN 0.297 nan 8.360 nan 0.000 0.432 11 T N 0.505 115.012 114.554 -0.079 0.000 2.749 11 T HA 0.520 4.870 4.350 -0.000 0.000 0.295 11 T C -0.090 174.517 174.700 -0.154 0.000 0.936 11 T CA -0.762 61.280 62.100 -0.097 0.000 1.060 11 T CB 0.893 69.804 68.868 0.072 0.000 0.904 11 T HN 0.253 nan 8.240 nan 0.000 0.500 12 R N 2.159 122.450 120.500 -0.347 0.000 2.476 12 R HA 0.436 4.775 4.340 -0.000 0.000 0.305 12 R C -0.843 175.155 176.300 -0.503 0.000 0.965 12 R CA -0.703 55.152 56.100 -0.409 0.000 0.867 12 R CB 1.016 31.024 30.300 -0.488 0.000 1.176 12 R HN 0.693 nan 8.270 nan 0.000 0.447 13 R N 3.480 123.843 120.500 -0.229 0.000 2.280 13 R HA 0.361 4.701 4.340 -0.000 0.000 0.326 13 R C -0.689 175.570 176.300 -0.069 0.000 1.080 13 R CA -0.509 55.504 56.100 -0.146 0.000 1.002 13 R CB 1.100 31.361 30.300 -0.065 0.000 1.136 13 R HN 0.324 nan 8.270 nan 0.000 0.509 14 V N 3.336 123.214 119.914 -0.059 0.000 2.546 14 V HA 0.265 4.385 4.120 -0.000 0.000 0.284 14 V C 0.727 176.852 176.094 0.051 0.000 1.050 14 V CA -0.506 61.830 62.300 0.060 0.000 0.981 14 V CB 1.459 33.323 31.823 0.068 0.000 0.990 14 V HN 0.615 nan 8.190 nan 0.000 0.474 15 R N 4.105 124.654 120.500 0.082 0.000 2.755 15 R HA 0.430 4.770 4.340 -0.000 0.000 0.268 15 R C -0.369 175.969 176.300 0.063 0.000 1.295 15 R CA -0.399 55.736 56.100 0.058 0.000 1.379 15 R CB 0.097 30.431 30.300 0.057 0.000 1.170 15 R HN 0.680 nan 8.270 nan 0.000 0.584 16 I N 2.799 123.393 120.570 0.039 0.000 2.752 16 I HA -0.168 4.002 4.170 -0.000 0.000 0.289 16 I C 1.013 177.161 176.117 0.052 0.000 1.197 16 I CA 1.145 62.467 61.300 0.036 0.000 1.432 16 I CB 0.741 38.737 38.000 -0.006 0.000 1.359 16 I HN 0.681 nan 8.210 nan 0.000 0.571 17 E N 2.505 122.745 120.200 0.068 0.000 2.717 17 E HA 0.010 4.359 4.350 -0.000 0.000 0.204 17 E C -0.412 176.234 176.600 0.077 0.000 0.911 17 E CA -0.109 56.333 56.400 0.070 0.000 1.370 17 E CB 0.539 30.281 29.700 0.070 0.000 1.315 17 E HN 0.566 nan 8.360 nan 0.000 0.643 18 D N 1.845 122.296 120.400 0.085 0.000 2.443 18 D HA 0.111 4.751 4.640 -0.000 0.000 0.221 18 D C -2.038 174.318 176.300 0.092 0.000 1.097 18 D CA -2.261 51.793 54.000 0.090 0.000 0.865 18 D CB 1.390 42.244 40.800 0.090 0.000 1.034 18 D HN -0.086 nan 8.370 nan 0.000 0.511 19 P HA 0.081 nan 4.420 nan 0.000 0.257 19 P C 0.896 178.307 177.300 0.186 0.000 1.281 19 P CA 0.124 63.295 63.100 0.118 0.000 0.826 19 P CB 0.572 32.373 31.700 0.168 0.000 1.237 20 T N -1.495 113.146 114.554 0.146 0.000 3.065 20 T HA 0.010 4.360 4.350 -0.000 0.000 0.252 20 T C 0.820 175.578 174.700 0.096 0.000 1.099 20 T CA -0.061 62.118 62.100 0.131 0.000 1.063 20 T CB -0.509 68.416 68.868 0.094 0.000 0.948 20 T HN 0.087 nan 8.240 nan 0.000 0.506 21 Q N 2.777 122.632 119.800 0.091 0.000 2.262 21 Q HA 0.062 4.401 4.340 -0.000 0.000 0.298 21 Q C 0.266 176.308 176.000 0.069 0.000 1.083 21 Q CA -0.218 55.639 55.803 0.091 0.000 0.962 21 Q CB 0.411 29.224 28.738 0.124 0.000 1.104 21 Q HN 0.559 nan 8.270 nan 0.000 0.376 22 S N 3.283 119.022 115.700 0.066 0.000 2.576 22 S HA -0.071 4.398 4.470 -0.000 0.000 0.272 22 S C 1.009 175.642 174.600 0.055 0.000 1.352 22 S CA -0.544 57.680 58.200 0.041 0.000 1.021 22 S CB 0.714 63.937 63.200 0.039 0.000 0.887 22 S HN 0.771 nan 8.310 nan 0.000 0.542 23 L N 2.181 123.405 121.223 0.002 0.000 2.046 23 L HA -0.000 4.340 4.340 -0.000 0.000 0.208 23 L C 2.295 179.230 176.870 0.109 0.000 1.077 23 L CA 1.777 56.625 54.840 0.013 0.000 0.747 23 L CB -1.159 40.852 42.059 -0.081 0.000 0.896 23 L HN 0.871 nan 8.230 nan 0.000 0.432 24 L N -0.179 121.082 121.223 0.064 0.000 1.997 24 L HA -0.280 4.060 4.340 -0.000 0.000 0.216 24 L C 2.541 179.466 176.870 0.091 0.000 1.074 24 L CA 2.114 56.993 54.840 0.066 0.000 0.763 24 L CB -0.868 41.216 42.059 0.041 0.000 0.890 24 L HN 0.416 nan 8.230 nan 0.000 0.434 25 E N -1.173 119.089 120.200 0.104 0.000 2.031 25 E HA -0.311 4.039 4.350 -0.000 0.000 0.193 25 E C 2.011 178.687 176.600 0.127 0.000 0.994 25 E CA 1.921 58.381 56.400 0.100 0.000 0.800 25 E CB -1.149 28.613 29.700 0.103 0.000 0.752 25 E HN 0.751 nan 8.360 nan 0.000 0.447 26 W N 1.996 123.299 121.300 0.005 0.000 2.338 26 W HA -0.154 4.506 4.660 -0.000 0.000 0.304 26 W C 2.181 178.711 176.519 0.019 0.000 1.212 26 W CA 1.502 58.856 57.345 0.016 0.000 1.264 26 W CB -0.334 29.134 29.460 0.014 0.000 1.142 26 W HN -0.031 nan 8.180 nan 0.000 0.512 27 L N 0.157 121.542 121.223 0.270 0.000 1.994 27 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 27 L C 2.797 179.623 176.870 -0.074 0.000 1.071 27 L CA 1.765 56.668 54.840 0.106 0.000 0.745 27 L CB -0.848 41.320 42.059 0.182 0.000 0.892 27 L HN -0.056 nan 8.230 nan 0.000 0.431 28 R N -0.283 120.197 120.500 -0.033 0.000 2.073 28 R HA -0.148 4.191 4.340 -0.000 0.000 0.234 28 R C 2.385 178.623 176.300 -0.102 0.000 1.134 28 R CA 1.329 57.398 56.100 -0.052 0.000 0.952 28 R CB -0.603 29.688 30.300 -0.014 0.000 0.850 28 R HN 0.356 nan 8.270 nan 0.000 0.433 29 A N 1.397 124.142 122.820 -0.124 0.000 1.997 29 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 29 A C 1.841 179.267 177.584 -0.263 0.000 1.172 29 A CA 1.546 53.481 52.037 -0.170 0.000 0.645 29 A CB -0.308 18.590 19.000 -0.170 0.000 0.813 29 A HN 0.189 nan 8.150 nan 0.000 0.454 30 E N -1.716 118.246 120.200 -0.397 0.000 2.274 30 E HA 0.083 4.433 4.350 -0.000 0.000 0.194 30 E C 1.528 177.991 176.600 -0.228 0.000 0.996 30 E CA 0.912 57.055 56.400 -0.428 0.000 0.840 30 E CB -0.289 29.034 29.700 -0.627 0.000 0.772 30 E HN 0.880 nan 8.360 nan 0.000 0.491 31 G N 0.620 109.324 108.800 -0.160 0.000 2.176 31 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.232 31 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.232 31 G C 0.359 175.214 174.900 -0.075 0.000 0.986 31 G CA 0.185 45.226 45.100 -0.098 0.000 0.643 31 G HN 0.247 nan 8.290 nan 0.000 0.522 32 L N 2.164 123.338 121.223 -0.082 0.000 2.416 32 L HA 0.268 4.608 4.340 -0.000 0.000 0.243 32 L C 2.031 178.880 176.870 -0.033 0.000 1.373 32 L CA 0.432 55.248 54.840 -0.041 0.000 1.227 32 L CB 0.197 42.249 42.059 -0.011 0.000 1.428 32 L HN 0.195 nan 8.230 nan 0.000 0.425 33 T N 0.619 115.150 114.554 -0.037 0.000 3.007 33 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 33 T C 1.895 176.567 174.700 -0.046 0.000 1.107 33 T CA 1.394 63.473 62.100 -0.035 0.000 1.118 33 T CB 0.057 68.909 68.868 -0.028 0.000 0.889 33 T HN 0.778 nan 8.240 nan 0.000 0.506 34 G N 0.935 109.708 108.800 -0.044 0.000 2.442 34 G HA2 -0.113 3.846 3.960 -0.000 0.000 0.219 34 G HA3 -0.113 3.846 3.960 -0.000 0.000 0.219 34 G C 0.760 175.606 174.900 -0.090 0.000 1.141 34 G CA 0.736 45.801 45.100 -0.059 0.000 0.763 34 G HN 0.490 nan 8.290 nan 0.000 0.554 35 T N 2.421 116.934 114.554 -0.067 0.000 2.779 35 T HA 0.415 4.764 4.350 -0.000 0.000 0.296 35 T C 0.056 174.688 174.700 -0.113 0.000 0.938 35 T CA -0.314 61.740 62.100 -0.077 0.000 1.119 35 T CB 1.554 70.405 68.868 -0.028 0.000 0.891 35 T HN -0.074 nan 8.240 nan 0.000 0.526 36 K N 2.372 122.657 120.400 -0.192 0.000 2.090 36 K HA 0.396 4.715 4.320 -0.000 0.000 0.249 36 K C 0.260 176.811 176.600 -0.081 0.000 0.995 36 K CA -0.749 55.367 56.287 -0.285 0.000 0.914 36 K CB 0.984 33.003 32.500 -0.801 0.000 1.057 36 K HN 0.611 nan 8.250 nan 0.000 0.462 37 E N -0.103 120.134 120.200 0.061 0.000 2.145 37 E HA 0.376 4.726 4.350 -0.000 0.000 0.270 37 E C -0.016 176.762 176.600 0.296 0.000 0.906 37 E CA -0.362 56.125 56.400 0.145 0.000 0.761 37 E CB 1.236 31.009 29.700 0.120 0.000 1.116 37 E HN 0.780 nan 8.360 nan 0.000 0.408 38 G N 1.759 110.692 108.800 0.221 0.000 2.739 38 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.200 38 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.200 38 G C 0.916 175.887 174.900 0.118 0.000 1.069 38 G CA 0.698 45.940 45.100 0.236 0.000 0.768 38 G HN 0.675 nan 8.290 nan 0.000 0.565 39 C N -3.401 115.952 119.300 0.089 0.000 4.914 39 C HA 0.423 4.883 4.460 -0.000 0.000 0.505 39 C C 0.948 175.970 174.990 0.053 0.000 1.350 39 C CA 0.330 59.384 59.018 0.060 0.000 2.421 39 C CB -0.589 27.181 27.740 0.051 0.000 3.334 39 C HN 0.382 nan 8.230 nan 0.000 0.512 40 N N 1.526 120.258 118.700 0.053 0.000 2.776 40 N HA -0.238 4.502 4.740 -0.000 0.000 0.250 40 N C 0.375 175.906 175.510 0.036 0.000 1.112 40 N CA 1.167 54.244 53.050 0.044 0.000 0.733 40 N CB -0.630 37.886 38.487 0.048 0.000 1.097 40 N HN 0.911 nan 8.380 nan 0.000 0.558 41 E N -1.545 118.674 120.200 0.031 0.000 2.712 41 E HA 0.180 4.530 4.350 -0.000 0.000 0.221 41 E C 1.046 177.656 176.600 0.017 0.000 0.943 41 E CA 0.749 57.165 56.400 0.028 0.000 1.259 41 E CB 0.525 30.245 29.700 0.034 0.000 1.167 41 E HN 0.451 nan 8.360 nan 0.000 0.569 42 G N 1.490 110.298 108.800 0.013 0.000 2.232 42 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.226 42 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.226 42 G C 0.727 175.629 174.900 0.004 0.000 0.996 42 G CA 0.338 45.440 45.100 0.004 0.000 0.626 42 G HN 0.373 nan 8.290 nan 0.000 0.509 43 D N 0.155 120.562 120.400 0.012 0.000 2.323 43 D HA 0.032 4.672 4.640 -0.000 0.000 0.209 43 D C 2.316 178.628 176.300 0.020 0.000 0.973 43 D CA 1.644 55.652 54.000 0.014 0.000 0.874 43 D CB 0.037 40.848 40.800 0.018 0.000 0.930 43 D HN 0.739 nan 8.370 nan 0.000 0.521 44 C N -2.929 116.384 119.300 0.022 0.000 2.937 44 C HA 0.596 5.056 4.460 -0.000 0.000 0.426 44 C C 1.855 176.838 174.990 -0.013 0.000 1.321 44 C CA 0.814 59.850 59.018 0.030 0.000 2.082 44 C CB 0.501 28.280 27.740 0.065 0.000 2.834 44 C HN 0.309 nan 8.230 nan 0.000 0.593 45 G N 0.927 109.709 108.800 -0.030 0.000 2.175 45 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.244 45 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.244 45 G C 1.200 176.046 174.900 -0.090 0.000 0.982 45 G CA 0.752 45.802 45.100 -0.083 0.000 0.641 45 G HN 1.501 nan 8.290 nan 0.000 0.527 46 A N -0.011 122.788 122.820 -0.035 0.000 2.076 46 A HA 0.102 4.422 4.320 -0.000 0.000 0.220 46 A C 2.463 180.004 177.584 -0.072 0.000 1.160 46 A CA 2.483 54.495 52.037 -0.041 0.000 0.653 46 A CB -0.892 18.132 19.000 0.039 0.000 0.801 46 A HN 1.878 nan 8.150 nan 0.000 0.455 47 C N -1.926 117.347 119.300 -0.045 0.000 2.688 47 C HA 0.361 4.821 4.460 -0.000 0.000 0.297 47 C C 0.792 175.755 174.990 -0.045 0.000 1.308 47 C CA -0.415 58.578 59.018 -0.042 0.000 1.726 47 C CB -2.183 25.547 27.740 -0.017 0.000 1.982 47 C HN 0.329 nan 8.230 nan 0.000 0.604 48 T N 3.315 117.833 114.554 -0.060 0.000 2.750 48 T HA 0.305 4.655 4.350 -0.000 0.000 0.277 48 T C 0.461 175.135 174.700 -0.044 0.000 0.996 48 T CA 1.018 63.082 62.100 -0.059 0.000 1.195 48 T CB -0.096 68.721 68.868 -0.085 0.000 0.963 48 T HN 0.839 nan 8.240 nan 0.000 0.516 49 V N 1.941 121.833 119.914 -0.038 0.000 3.103 49 V HA 0.744 4.863 4.120 -0.000 0.000 0.318 49 V C -0.248 175.828 176.094 -0.029 0.000 1.114 49 V CA -1.531 60.752 62.300 -0.029 0.000 1.020 49 V CB 2.176 33.981 31.823 -0.030 0.000 1.085 49 V HN 0.832 nan 8.190 nan 0.000 0.446 50 M N 3.763 123.351 119.600 -0.020 0.000 2.072 50 M HA 0.634 5.113 4.480 -0.000 0.000 0.331 50 M C -0.843 175.442 176.300 -0.025 0.000 1.004 50 M CA -0.710 54.580 55.300 -0.017 0.000 0.952 50 M CB 0.879 33.478 32.600 -0.000 0.000 1.511 50 M HN 0.834 nan 8.290 nan 0.000 0.422 51 I N 1.807 122.354 120.570 -0.038 0.000 2.577 51 I HA 0.678 4.848 4.170 -0.000 0.000 0.300 51 I C -0.529 175.574 176.117 -0.023 0.000 0.990 51 I CA -0.709 60.564 61.300 -0.045 0.000 1.283 51 I CB 1.428 39.387 38.000 -0.069 0.000 1.411 51 I HN 0.773 nan 8.210 nan 0.000 0.515 52 R N 2.495 122.988 120.500 -0.012 0.000 2.698 52 R HA 0.493 4.833 4.340 -0.000 0.000 0.275 52 R C -1.978 174.343 176.300 0.035 0.000 1.001 52 R CA -0.374 55.732 56.100 0.009 0.000 0.896 52 R CB 1.866 32.177 30.300 0.019 0.000 1.218 52 R HN 1.046 nan 8.270 nan 0.000 0.462 53 D N 1.987 122.409 120.400 0.037 0.000 2.946 53 D HA 0.201 4.841 4.640 -0.000 0.000 0.337 53 D C 0.509 176.831 176.300 0.036 0.000 1.332 53 D CA -0.047 53.985 54.000 0.053 0.000 0.935 53 D CB 0.146 40.961 40.800 0.026 0.000 1.440 53 D HN 0.427 nan 8.370 nan 0.000 0.540 54 A N 0.493 123.330 122.820 0.027 0.000 1.881 54 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 54 A C 2.244 179.828 177.584 0.001 0.000 1.215 54 A CA 4.078 56.121 52.037 0.010 0.000 0.648 54 A CB -1.636 17.363 19.000 -0.000 0.000 0.832 54 A HN 1.026 nan 8.150 nan 0.000 0.455 55 A N -2.064 120.751 122.820 -0.008 0.000 2.019 55 A HA 0.389 4.709 4.320 -0.000 0.000 0.219 55 A C 1.721 179.297 177.584 -0.013 0.000 1.164 55 A CA 2.039 54.066 52.037 -0.016 0.000 0.644 55 A CB -0.950 18.034 19.000 -0.026 0.000 0.805 55 A HN 2.320 nan 8.150 nan 0.000 0.449 56 G N -2.009 106.788 108.800 -0.006 0.000 2.298 56 G HA2 0.357 4.317 3.960 -0.000 0.000 0.309 56 G HA3 0.357 4.317 3.960 -0.000 0.000 0.309 56 G C -0.304 174.593 174.900 -0.006 0.000 1.279 56 G CA -0.002 45.095 45.100 -0.005 0.000 1.042 56 G HN 1.526 nan 8.290 nan 0.000 0.480 57 S N -0.535 115.161 115.700 -0.007 0.000 2.513 57 S HA 0.900 5.370 4.470 -0.000 0.000 0.299 57 S C -0.214 174.381 174.600 -0.008 0.000 1.087 57 S CA 0.040 58.236 58.200 -0.006 0.000 1.012 57 S CB 2.232 65.432 63.200 0.000 0.000 1.044 57 S HN 1.520 nan 8.310 nan 0.000 0.485 58 R N 0.512 121.004 120.500 -0.013 0.000 2.764 58 R HA 0.790 5.130 4.340 -0.000 0.000 0.270 58 R C -1.267 175.023 176.300 -0.016 0.000 1.014 58 R CA -1.214 54.878 56.100 -0.013 0.000 0.904 58 R CB 1.256 31.544 30.300 -0.020 0.000 1.236 58 R HN 0.741 nan 8.270 nan 0.000 0.466 59 A N 1.455 124.268 122.820 -0.013 0.000 2.320 59 A HA 0.528 4.848 4.320 -0.000 0.000 0.287 59 A C 0.283 177.850 177.584 -0.027 0.000 1.181 59 A CA -0.398 51.627 52.037 -0.019 0.000 0.831 59 A CB 0.404 19.395 19.000 -0.016 0.000 1.102 59 A HN 0.721 nan 8.150 nan 0.000 0.513 60 V N 0.374 120.267 119.914 -0.035 0.000 3.141 60 V HA 0.634 4.754 4.120 -0.000 0.000 0.312 60 V C -0.670 175.400 176.094 -0.041 0.000 1.157 60 V CA -1.433 60.844 62.300 -0.039 0.000 1.041 60 V CB 2.155 33.948 31.823 -0.050 0.000 1.071 60 V HN 0.664 nan 8.190 nan 0.000 0.441 61 N N 1.586 120.264 118.700 -0.037 0.000 2.462 61 N HA 0.510 5.250 4.740 -0.000 0.000 0.242 61 N C 1.015 176.505 175.510 -0.034 0.000 1.010 61 N CA 0.317 53.347 53.050 -0.034 0.000 0.939 61 N CB 1.494 39.966 38.487 -0.025 0.000 1.127 61 N HN 1.023 nan 8.380 nan 0.000 0.509 62 A N 1.305 124.105 122.820 -0.033 0.000 2.139 62 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 62 A C 2.223 179.798 177.584 -0.016 0.000 1.159 62 A CA 1.551 53.570 52.037 -0.030 0.000 0.662 62 A CB -0.630 18.362 19.000 -0.014 0.000 0.796 62 A HN 0.837 nan 8.150 nan 0.000 0.463 63 C N -1.991 117.304 119.300 -0.009 0.000 2.485 63 C HA 0.295 4.755 4.460 -0.000 0.000 0.277 63 C C 2.191 177.178 174.990 -0.004 0.000 1.376 63 C CA 0.646 59.667 59.018 0.004 0.000 1.759 63 C CB -1.348 26.400 27.740 0.013 0.000 1.970 63 C HN 0.466 nan 8.230 nan 0.000 0.509 64 L N -0.114 121.099 121.223 -0.017 0.000 2.446 64 L HA 0.273 4.613 4.340 -0.000 0.000 0.219 64 L C 1.269 178.119 176.870 -0.034 0.000 1.116 64 L CA 0.285 55.108 54.840 -0.028 0.000 0.844 64 L CB -0.252 41.790 42.059 -0.029 0.000 0.970 64 L HN 0.377 nan 8.230 nan 0.000 0.457 65 M N 0.906 120.483 119.600 -0.038 0.000 2.300 65 M HA 0.438 4.918 4.480 -0.000 0.000 0.348 65 M C -0.765 175.501 176.300 -0.058 0.000 1.151 65 M CA -0.052 55.214 55.300 -0.056 0.000 1.046 65 M CB 1.469 34.017 32.600 -0.087 0.000 1.647 65 M HN -0.081 nan 8.290 nan 0.000 0.451 66 M N 4.024 123.592 119.600 -0.052 0.000 2.508 66 M HA 0.316 4.796 4.480 -0.000 0.000 0.327 66 M C 0.662 176.824 176.300 -0.231 0.000 1.160 66 M CA -0.647 54.614 55.300 -0.065 0.000 0.980 66 M CB 1.524 34.181 32.600 0.095 0.000 1.693 66 M HN 0.747 nan 8.290 nan 0.000 0.452 67 L N 1.871 122.945 121.223 -0.249 0.000 2.034 67 L HA -0.211 4.129 4.340 -0.000 0.000 0.217 67 L C -0.636 175.982 176.870 -0.420 0.000 1.077 67 L CA 2.066 56.679 54.840 -0.378 0.000 0.769 67 L CB -1.281 40.571 42.059 -0.345 0.000 0.890 67 L HN 0.611 nan 8.230 nan 0.000 0.435 68 P HA -0.206 nan 4.420 nan 0.000 0.220 68 P C 1.223 178.293 177.300 -0.384 0.000 1.144 68 P CA 1.191 63.974 63.100 -0.528 0.000 0.800 68 P CB -0.007 31.157 31.700 -0.893 0.000 0.772 69 Q N -0.841 118.666 119.800 -0.488 0.000 2.500 69 Q HA -0.058 4.282 4.340 -0.000 0.000 0.213 69 Q C 1.618 177.479 176.000 -0.231 0.000 0.974 69 Q CA 0.774 56.372 55.803 -0.342 0.000 0.918 69 Q CB -0.454 28.099 28.738 -0.307 0.000 0.980 69 Q HN 0.420 nan 8.270 nan 0.000 0.505 70 I N -4.639 115.785 120.570 -0.244 0.000 4.082 70 I HA 0.393 4.563 4.170 -0.000 0.000 0.337 70 I C 0.433 176.505 176.117 -0.076 0.000 1.352 70 I CA -0.697 60.461 61.300 -0.237 0.000 1.097 70 I CB 0.146 37.836 38.000 -0.516 0.000 1.048 70 I HN -0.210 nan 8.210 nan 0.000 0.393 71 A N 2.212 125.023 122.820 -0.015 0.000 2.591 71 A HA 0.305 4.625 4.320 -0.000 0.000 0.244 71 A C 1.628 179.286 177.584 0.124 0.000 1.031 71 A CA 0.922 52.977 52.037 0.029 0.000 0.767 71 A CB -0.978 17.906 19.000 -0.193 0.000 0.942 71 A HN 1.263 nan 8.150 nan 0.000 0.514 72 G N 2.147 111.069 108.800 0.203 0.000 2.203 72 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.263 72 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.263 72 G C 0.168 175.271 174.900 0.339 0.000 1.012 72 G CA 1.030 46.281 45.100 0.252 0.000 0.749 72 G HN 0.925 nan 8.290 nan 0.000 0.512 73 K N -0.491 120.092 120.400 0.306 0.000 2.238 73 K HA 0.782 5.102 4.320 -0.000 0.000 0.239 73 K C -0.049 176.618 176.600 0.111 0.000 0.987 73 K CA -0.292 56.109 56.287 0.192 0.000 0.857 73 K CB 2.098 34.623 32.500 0.042 0.000 1.154 73 K HN 0.485 nan 8.250 nan 0.000 0.439 74 A N 1.849 124.682 122.820 0.021 0.000 2.260 74 A HA 0.469 4.789 4.320 -0.000 0.000 0.314 74 A C -1.134 176.416 177.584 -0.057 0.000 1.257 74 A CA -0.579 51.386 52.037 -0.120 0.000 0.871 74 A CB 0.286 19.226 19.000 -0.100 0.000 1.166 74 A HN 0.518 nan 8.150 nan 0.000 0.522 75 L N 2.470 123.668 121.223 -0.042 0.000 2.322 75 L HA 0.853 5.193 4.340 -0.000 0.000 0.281 75 L C -0.419 176.461 176.870 0.016 0.000 1.014 75 L CA -0.426 54.399 54.840 -0.025 0.000 0.815 75 L CB 1.571 43.591 42.059 -0.065 0.000 1.247 75 L HN 0.653 nan 8.230 nan 0.000 0.421 76 R N 2.095 122.606 120.500 0.018 0.000 2.562 76 R HA 0.800 5.140 4.340 -0.000 0.000 0.298 76 R C -0.777 175.546 176.300 0.039 0.000 0.961 76 R CA -0.129 55.999 56.100 0.046 0.000 0.881 76 R CB 1.566 31.901 30.300 0.059 0.000 1.159 76 R HN 0.896 nan 8.270 nan 0.000 0.450 77 T N 0.221 114.806 114.554 0.051 0.000 2.926 77 T HA 0.283 4.632 4.350 -0.000 0.000 0.289 77 T C 1.166 175.887 174.700 0.036 0.000 1.054 77 T CA -0.761 61.360 62.100 0.036 0.000 1.015 77 T CB 0.974 69.867 68.868 0.041 0.000 1.167 77 T HN 0.338 nan 8.240 nan 0.000 0.526 78 I N 1.765 122.345 120.570 0.016 0.000 2.143 78 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 78 I C 2.424 178.555 176.117 0.024 0.000 1.068 78 I CA 2.019 63.327 61.300 0.014 0.000 1.326 78 I CB -0.669 37.326 38.000 -0.008 0.000 1.028 78 I HN 0.860 nan 8.210 nan 0.000 0.412 79 E N -0.409 119.801 120.200 0.017 0.000 2.331 79 E HA -0.149 4.201 4.350 -0.000 0.000 0.199 79 E C 1.880 178.496 176.600 0.026 0.000 1.008 79 E CA 1.209 57.617 56.400 0.014 0.000 0.843 79 E CB -0.828 28.877 29.700 0.008 0.000 0.761 79 E HN 0.650 nan 8.360 nan 0.000 0.507 80 G N 0.724 109.556 108.800 0.055 0.000 3.277 80 G HA2 0.157 4.116 3.960 -0.000 0.000 0.243 80 G HA3 0.157 4.116 3.960 -0.000 0.000 0.243 80 G C 1.249 176.253 174.900 0.174 0.000 1.107 80 G CA -0.345 44.807 45.100 0.087 0.000 0.771 80 G HN 0.055 nan 8.290 nan 0.000 0.544 81 I N 1.198 121.869 120.570 0.167 0.000 2.876 81 I HA 0.175 4.344 4.170 -0.000 0.000 0.264 81 I C 1.715 178.108 176.117 0.459 0.000 1.204 81 I CA 0.019 61.495 61.300 0.293 0.000 1.485 81 I CB -0.816 37.263 38.000 0.132 0.000 1.103 81 I HN 0.134 nan 8.210 nan 0.000 0.446 82 A N 1.062 123.985 122.820 0.172 0.000 2.293 82 A HA 0.710 5.030 4.320 -0.000 0.000 0.302 82 A C 0.507 177.772 177.584 -0.532 0.000 1.119 82 A CA -0.214 51.800 52.037 -0.039 0.000 0.823 82 A CB 0.459 19.419 19.000 -0.066 0.000 1.097 82 A HN 0.250 nan 8.150 nan 0.000 0.491 83 A N 2.080 124.198 122.820 -1.170 0.000 2.448 83 A HA 0.482 4.802 4.320 -0.000 0.000 0.239 83 A C -1.368 175.807 177.584 -0.682 0.000 1.080 83 A CA -0.758 50.320 52.037 -1.597 0.000 0.779 83 A CB -0.537 17.540 19.000 -1.539 0.000 1.026 83 A HN 0.598 nan 8.150 nan 0.000 0.499 84 P HA -0.202 nan 4.420 nan 0.000 0.216 84 P C 0.907 178.093 177.300 -0.191 0.000 1.153 84 P CA 1.728 64.686 63.100 -0.236 0.000 0.858 84 P CB -0.070 31.545 31.700 -0.142 0.000 0.789 85 D N -1.827 118.453 120.400 -0.200 0.000 2.218 85 D HA -0.099 4.540 4.640 -0.000 0.000 0.204 85 D C 1.367 177.581 176.300 -0.142 0.000 0.976 85 D CA 1.559 55.474 54.000 -0.141 0.000 0.853 85 D CB -0.525 40.205 40.800 -0.117 0.000 0.939 85 D HN 0.324 nan 8.370 nan 0.000 0.481 86 G N 1.116 109.796 108.800 -0.200 0.000 2.183 86 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.168 86 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.168 86 G C 0.178 174.985 174.900 -0.155 0.000 1.008 86 G CA -0.046 44.958 45.100 -0.160 0.000 0.677 86 G HN 0.532 nan 8.290 nan 0.000 0.498 87 R N 0.918 121.294 120.500 -0.206 0.000 2.441 87 R HA 0.619 4.959 4.340 -0.000 0.000 0.284 87 R C 0.515 176.747 176.300 -0.113 0.000 1.070 87 R CA -0.710 55.308 56.100 -0.137 0.000 1.047 87 R CB 0.272 30.503 30.300 -0.116 0.000 1.016 87 R HN 0.169 nan 8.270 nan 0.000 0.477 88 L N 4.399 125.617 121.223 -0.008 0.000 2.455 88 L HA 0.071 4.411 4.340 -0.000 0.000 0.272 88 L C 0.991 177.984 176.870 0.204 0.000 1.174 88 L CA -0.193 54.692 54.840 0.075 0.000 0.869 88 L CB 0.272 42.367 42.059 0.061 0.000 1.130 88 L HN 0.602 nan 8.230 nan 0.000 0.474 89 H N 6.461 125.664 119.070 0.221 0.000 3.001 89 H HA -0.003 4.553 4.556 -0.000 0.000 0.334 89 H C -1.572 173.804 175.328 0.080 0.000 1.034 89 H CA -1.300 54.914 56.048 0.278 0.000 1.420 89 H CB 1.323 31.233 29.762 0.246 0.000 1.405 89 H HN 0.382 nan 8.280 nan 0.000 0.593 90 P HA -0.222 nan 4.420 nan 0.000 0.218 90 P C 1.798 179.155 177.300 0.095 0.000 1.150 90 P CA 0.813 63.942 63.100 0.049 0.000 0.841 90 P CB 0.252 31.887 31.700 -0.107 0.000 0.784 91 V N 0.157 120.224 119.914 0.255 0.000 2.261 91 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 91 V C 2.809 178.911 176.094 0.012 0.000 1.047 91 V CA 2.065 64.374 62.300 0.015 0.000 1.015 91 V CB -1.106 30.552 31.823 -0.274 0.000 0.642 91 V HN 0.179 nan 8.190 nan 0.000 0.446 92 Q N -0.900 118.934 119.800 0.056 0.000 2.050 92 Q HA -0.303 4.037 4.340 -0.000 0.000 0.202 92 Q C 2.267 178.285 176.000 0.030 0.000 0.980 92 Q CA 1.964 57.792 55.803 0.040 0.000 0.840 92 Q CB -0.290 28.489 28.738 0.069 0.000 0.898 92 Q HN 0.594 nan 8.270 nan 0.000 0.424 93 Q N 1.006 120.835 119.800 0.048 0.000 2.050 93 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 93 Q C 1.985 177.997 176.000 0.021 0.000 0.980 93 Q CA 1.890 57.708 55.803 0.026 0.000 0.840 93 Q CB -0.497 28.263 28.738 0.036 0.000 0.898 93 Q HN 0.369 nan 8.270 nan 0.000 0.424 94 A N 0.294 123.138 122.820 0.040 0.000 1.917 94 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 94 A C 2.092 179.721 177.584 0.076 0.000 1.182 94 A CA 2.009 54.092 52.037 0.077 0.000 0.633 94 A CB -0.640 18.376 19.000 0.026 0.000 0.819 94 A HN 0.483 nan 8.150 nan 0.000 0.448 95 M N -0.703 118.903 119.600 0.011 0.000 2.086 95 M HA -0.083 4.397 4.480 -0.000 0.000 0.261 95 M C 2.248 178.520 176.300 -0.046 0.000 1.067 95 M CA 1.323 56.612 55.300 -0.017 0.000 1.116 95 M CB -1.111 31.472 32.600 -0.029 0.000 1.348 95 M HN 0.445 nan 8.290 nan 0.000 0.407 96 I N 0.697 121.235 120.570 -0.054 0.000 2.069 96 I HA -0.372 3.798 4.170 -0.000 0.000 0.237 96 I C 1.989 177.963 176.117 -0.239 0.000 1.053 96 I CA 1.596 62.834 61.300 -0.104 0.000 1.311 96 I CB -0.751 37.206 38.000 -0.071 0.000 1.030 96 I HN 0.301 nan 8.210 nan 0.000 0.398 97 D N -0.299 119.975 120.400 -0.211 0.000 2.190 97 D HA -0.219 4.420 4.640 -0.000 0.000 0.200 97 D C 1.652 177.549 176.300 -0.672 0.000 0.992 97 D CA 1.727 55.497 54.000 -0.384 0.000 0.854 97 D CB -0.428 40.204 40.800 -0.280 0.000 0.936 97 D HN 0.560 nan 8.370 nan 0.000 0.462 98 H N -0.961 117.933 119.070 -0.294 0.000 2.549 98 H HA 0.116 4.672 4.556 -0.000 0.000 0.279 98 H C -0.132 175.121 175.328 -0.124 0.000 1.018 98 H CA -0.072 55.855 56.048 -0.202 0.000 1.175 98 H CB 0.059 29.762 29.762 -0.099 0.000 1.485 98 H HN 0.144 nan 8.280 nan 0.000 0.543 99 H N -1.565 117.507 119.070 0.004 0.000 2.862 99 H HA -0.130 4.426 4.556 -0.000 0.000 0.290 99 H C 1.535 176.840 175.328 -0.039 0.000 1.211 99 H CA 0.717 56.752 56.048 -0.022 0.000 1.140 99 H CB -1.636 28.109 29.762 -0.028 0.000 1.341 99 H HN 0.652 nan 8.280 nan 0.000 0.392 100 G N 0.418 109.224 108.800 0.010 0.000 3.061 100 G HA2 0.178 4.138 3.960 -0.000 0.000 0.208 100 G HA3 0.178 4.138 3.960 -0.000 0.000 0.208 100 G C 0.675 175.503 174.900 -0.119 0.000 1.175 100 G CA 0.614 45.663 45.100 -0.084 0.000 0.812 100 G HN 0.559 nan 8.290 nan 0.000 0.523 101 S N -2.018 113.656 115.700 -0.045 0.000 2.568 101 S HA 0.657 5.127 4.470 -0.000 0.000 0.293 101 S C -0.001 174.595 174.600 -0.006 0.000 1.089 101 S CA -0.751 57.428 58.200 -0.035 0.000 0.945 101 S CB 2.560 65.754 63.200 -0.010 0.000 1.077 101 S HN 0.171 nan 8.310 nan 0.000 0.485 102 Q N 0.040 119.834 119.800 -0.010 0.000 2.245 102 Q HA 0.126 4.466 4.340 -0.000 0.000 0.172 102 Q C 2.213 178.222 176.000 0.015 0.000 0.604 102 Q CA 0.619 56.421 55.803 -0.002 0.000 0.812 102 Q CB -0.341 28.384 28.738 -0.022 0.000 1.149 102 Q HN 0.950 nan 8.270 nan 0.000 0.467 103 C N -0.355 118.959 119.300 0.024 0.000 2.475 103 C HA 0.457 4.916 4.460 -0.000 0.000 0.279 103 C C 1.805 176.848 174.990 0.089 0.000 1.322 103 C CA 1.009 60.057 59.018 0.050 0.000 1.734 103 C CB -0.493 27.275 27.740 0.047 0.000 2.005 103 C HN 0.839 nan 8.230 nan 0.000 0.495 104 G N -0.417 108.443 108.800 0.099 0.000 2.284 104 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.216 104 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.216 104 G C 0.626 175.608 174.900 0.136 0.000 1.009 104 G CA 0.507 45.664 45.100 0.095 0.000 0.625 104 G HN 0.553 nan 8.290 nan 0.000 0.501 105 F N 2.202 122.172 119.950 0.034 0.000 2.120 105 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 105 F C 2.916 178.754 175.800 0.064 0.000 1.095 105 F CA 3.075 61.099 58.000 0.040 0.000 1.249 105 F CB -0.327 38.692 39.000 0.031 0.000 0.995 105 F HN 0.681 nan 8.300 nan 0.000 0.480 106 C N -1.539 117.925 119.300 0.273 0.000 2.539 106 C HA 0.098 4.558 4.460 -0.000 0.000 0.271 106 C C 2.380 177.512 174.990 0.237 0.000 1.412 106 C CA 0.694 59.852 59.018 0.234 0.000 1.729 106 C CB -1.837 26.112 27.740 0.348 0.000 1.739 106 C HN 0.432 nan 8.230 nan 0.000 0.570 107 T N 2.544 117.193 114.554 0.159 0.000 2.904 107 T HA 0.003 4.353 4.350 -0.000 0.000 0.267 107 T C -0.408 174.353 174.700 0.103 0.000 1.059 107 T CA 1.891 64.087 62.100 0.160 0.000 1.137 107 T CB -0.922 67.990 68.868 0.073 0.000 0.879 107 T HN 0.451 nan 8.240 nan 0.000 0.467 108 P HA -0.033 nan 4.420 nan 0.000 0.216 108 P C 1.660 178.961 177.300 0.002 0.000 1.150 108 P CA 0.971 64.063 63.100 -0.013 0.000 0.837 108 P CB -0.386 31.269 31.700 -0.074 0.000 0.786 109 G N -2.044 106.748 108.800 -0.012 0.000 2.448 109 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 109 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 109 G C 1.215 176.055 174.900 -0.100 0.000 1.135 109 G CA 0.157 45.214 45.100 -0.073 0.000 0.784 109 G HN 0.185 nan 8.290 nan 0.000 0.543 110 F N 0.565 120.515 119.950 0.000 0.000 2.206 110 F HA 0.112 4.639 4.527 -0.000 0.000 0.298 110 F C 2.565 178.354 175.800 -0.018 0.000 1.090 110 F CA 0.369 58.375 58.000 0.009 0.000 1.323 110 F CB 0.078 39.087 39.000 0.014 0.000 1.028 110 F HN -0.004 nan 8.300 nan 0.000 0.492 111 I N -0.433 120.226 120.570 0.150 0.000 2.142 111 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 111 I C 2.440 178.542 176.117 -0.024 0.000 1.078 111 I CA 1.214 62.534 61.300 0.034 0.000 1.343 111 I CB -1.243 36.764 38.000 0.011 0.000 1.046 111 I HN -0.042 nan 8.210 nan 0.000 0.405 112 V N 0.505 120.410 119.914 -0.014 0.000 2.255 112 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 112 V C 2.672 178.755 176.094 -0.019 0.000 1.051 112 V CA 2.128 64.414 62.300 -0.025 0.000 1.018 112 V CB -0.808 31.002 31.823 -0.022 0.000 0.641 112 V HN 0.362 nan 8.190 nan 0.000 0.445 113 S N -0.400 115.292 115.700 -0.013 0.000 2.353 113 S HA -0.247 4.223 4.470 -0.000 0.000 0.222 113 S C 1.951 176.584 174.600 0.054 0.000 1.035 113 S CA 2.236 60.440 58.200 0.006 0.000 1.025 113 S CB -0.388 62.794 63.200 -0.030 0.000 0.902 113 S HN 0.503 nan 8.310 nan 0.000 0.440 114 M N 0.963 120.608 119.600 0.075 0.000 2.159 114 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 114 M C 2.432 178.753 176.300 0.035 0.000 1.063 114 M CA 1.414 56.765 55.300 0.086 0.000 1.110 114 M CB -0.623 32.009 32.600 0.054 0.000 1.374 114 M HN 0.387 nan 8.290 nan 0.000 0.411 115 A N 0.841 123.610 122.820 -0.086 0.000 1.845 115 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 115 A C 2.462 180.067 177.584 0.034 0.000 1.195 115 A CA 2.120 54.052 52.037 -0.176 0.000 0.616 115 A CB -1.194 17.619 19.000 -0.312 0.000 0.832 115 A HN 0.482 nan 8.150 nan 0.000 0.443 116 A N -0.229 122.606 122.820 0.025 0.000 1.927 116 A HA 0.001 4.320 4.320 -0.000 0.000 0.220 116 A C 2.486 180.113 177.584 0.070 0.000 1.185 116 A CA 2.680 54.742 52.037 0.041 0.000 0.639 116 A CB -1.076 17.936 19.000 0.020 0.000 0.820 116 A HN 1.222 nan 8.150 nan 0.000 0.451 117 A N -2.082 120.799 122.820 0.101 0.000 1.968 117 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 117 A C 2.074 179.749 177.584 0.151 0.000 1.169 117 A CA 1.475 53.583 52.037 0.118 0.000 0.638 117 A CB -0.845 18.259 19.000 0.174 0.000 0.812 117 A HN 0.758 nan 8.150 nan 0.000 0.446 118 H N -0.455 118.668 119.070 0.089 0.000 2.293 118 H HA -0.178 4.378 4.556 -0.000 0.000 0.300 118 H C 1.848 177.205 175.328 0.049 0.000 1.082 118 H CA 2.050 58.156 56.048 0.097 0.000 1.308 118 H CB -0.122 29.740 29.762 0.167 0.000 1.375 118 H HN 0.528 nan 8.280 nan 0.000 0.495 119 D N -0.039 120.437 120.400 0.126 0.000 2.271 119 D HA -0.129 4.511 4.640 -0.000 0.000 0.207 119 D C 1.224 177.508 176.300 -0.027 0.000 0.983 119 D CA 0.982 54.997 54.000 0.026 0.000 0.878 119 D CB 0.065 40.885 40.800 0.035 0.000 0.920 119 D HN 0.220 nan 8.370 nan 0.000 0.479 120 R N -0.071 120.417 120.500 -0.020 0.000 2.662 120 R HA 0.049 4.389 4.340 -0.000 0.000 0.396 120 R C -0.361 175.910 176.300 -0.050 0.000 1.096 120 R CA -0.142 55.938 56.100 -0.034 0.000 1.081 120 R CB 0.453 30.741 30.300 -0.019 0.000 1.382 120 R HN 0.022 nan 8.270 nan 0.000 0.580 121 D N 2.254 122.606 120.400 -0.079 0.000 2.745 121 D HA -0.206 4.434 4.640 -0.000 0.000 0.225 121 D C -0.641 175.621 176.300 -0.063 0.000 1.212 121 D CA 0.980 54.927 54.000 -0.088 0.000 0.632 121 D CB -0.073 40.668 40.800 -0.098 0.000 0.994 121 D HN 0.130 nan 8.370 nan 0.000 0.407 122 R N 0.619 121.091 120.500 -0.046 0.000 2.368 122 R HA 0.311 4.651 4.340 -0.000 0.000 0.302 122 R C 1.262 177.446 176.300 -0.193 0.000 1.002 122 R CA -0.405 55.640 56.100 -0.092 0.000 0.929 122 R CB 1.195 31.455 30.300 -0.067 0.000 1.073 122 R HN 0.158 nan 8.270 nan 0.000 0.464 123 K N 0.694 120.889 120.400 -0.343 0.000 2.438 123 K HA 0.034 4.353 4.320 -0.000 0.000 0.206 123 K C -0.284 175.749 176.600 -0.945 0.000 1.081 123 K CA -0.006 55.829 56.287 -0.754 0.000 1.053 123 K CB 0.793 33.077 32.500 -0.361 0.000 0.908 123 K HN 0.515 nan 8.250 nan 0.000 0.556 124 D N 0.893 120.988 120.400 -0.508 0.000 2.551 124 D HA -0.031 4.609 4.640 -0.000 0.000 0.223 124 D C 0.455 176.624 176.300 -0.217 0.000 1.144 124 D CA -0.239 53.578 54.000 -0.305 0.000 1.025 124 D CB -0.264 40.447 40.800 -0.147 0.000 1.085 124 D HN 0.157 nan 8.370 nan 0.000 0.506 125 Y N 0.688 121.006 120.300 0.029 0.000 2.145 125 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 125 Y C 1.981 177.908 175.900 0.044 0.000 1.145 125 Y CA 0.944 59.072 58.100 0.047 0.000 1.148 125 Y CB -0.135 38.359 38.460 0.057 0.000 0.981 125 Y HN 0.181 nan 8.280 nan 0.000 0.507 126 D N 0.313 120.809 120.400 0.160 0.000 2.154 126 D HA -0.205 4.435 4.640 -0.000 0.000 0.190 126 D C 1.614 177.947 176.300 0.055 0.000 1.003 126 D CA 1.879 55.928 54.000 0.081 0.000 0.849 126 D CB -0.436 40.387 40.800 0.038 0.000 0.942 126 D HN 0.415 nan 8.370 nan 0.000 0.446 127 D N -0.489 119.932 120.400 0.035 0.000 2.234 127 D HA -0.076 4.563 4.640 -0.000 0.000 0.205 127 D C 2.101 178.423 176.300 0.037 0.000 0.962 127 D CA 0.116 54.131 54.000 0.026 0.000 0.855 127 D CB 0.071 40.875 40.800 0.006 0.000 0.951 127 D HN 0.110 nan 8.370 nan 0.000 0.500 128 L N 0.331 121.587 121.223 0.054 0.000 2.156 128 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 128 L C 2.029 178.949 176.870 0.083 0.000 1.095 128 L CA 1.230 56.112 54.840 0.071 0.000 0.770 128 L CB -0.398 41.726 42.059 0.108 0.000 0.914 128 L HN 0.026 nan 8.230 nan 0.000 0.439 129 L N -2.086 119.205 121.223 0.113 0.000 2.858 129 L HA 0.236 4.576 4.340 -0.000 0.000 0.251 129 L C 2.161 179.066 176.870 0.058 0.000 1.149 129 L CA 0.285 55.191 54.840 0.110 0.000 0.955 129 L CB -0.202 42.026 42.059 0.281 0.000 1.289 129 L HN 0.070 nan 8.230 nan 0.000 0.542 130 A N 0.861 123.702 122.820 0.035 0.000 1.958 130 A HA -0.206 4.114 4.320 -0.000 0.000 0.221 130 A C 2.071 179.654 177.584 -0.001 0.000 1.178 130 A CA 2.054 54.096 52.037 0.009 0.000 0.642 130 A CB -0.886 18.125 19.000 0.020 0.000 0.816 130 A HN 0.442 nan 8.150 nan 0.000 0.453 131 G N -0.893 107.895 108.800 -0.020 0.000 3.210 131 G HA2 0.239 4.198 3.960 -0.000 0.000 0.220 131 G HA3 0.239 4.198 3.960 -0.000 0.000 0.220 131 G C -0.141 174.695 174.900 -0.107 0.000 1.200 131 G CA -0.001 45.074 45.100 -0.042 0.000 0.834 131 G HN 0.606 nan 8.290 nan 0.000 0.524 132 N N 0.177 118.779 118.700 -0.163 0.000 2.524 132 N HA 0.460 5.200 4.740 -0.000 0.000 0.261 132 N C -0.766 174.758 175.510 0.024 0.000 0.998 132 N CA -0.455 52.380 53.050 -0.358 0.000 0.915 132 N CB 2.274 39.982 38.487 -1.299 0.000 1.187 132 N HN -0.040 nan 8.380 nan 0.000 0.507 133 L N 1.108 122.413 121.223 0.137 0.000 2.326 133 L HA 0.493 4.833 4.340 -0.000 0.000 0.278 133 L C -0.197 176.895 176.870 0.371 0.000 1.092 133 L CA -0.725 54.313 54.840 0.329 0.000 0.810 133 L CB 0.970 43.156 42.059 0.210 0.000 1.153 133 L HN 0.563 nan 8.230 nan 0.000 0.439 134 C N 3.788 123.280 119.300 0.319 0.000 2.346 134 C HA 0.411 4.871 4.460 -0.000 0.000 0.326 134 C C 1.126 176.035 174.990 -0.135 0.000 1.224 134 C CA -0.729 58.286 59.018 -0.005 0.000 1.408 134 C CB 1.052 28.630 27.740 -0.270 0.000 2.089 134 C HN 0.951 nan 8.230 nan 0.000 0.456 135 R N 2.755 123.243 120.500 -0.020 0.000 2.299 135 R HA 0.200 4.539 4.340 -0.000 0.000 0.197 135 R C 1.290 177.557 176.300 -0.054 0.000 0.971 135 R CA 1.304 57.396 56.100 -0.013 0.000 1.030 135 R CB -0.704 29.604 30.300 0.013 0.000 0.932 135 R HN 0.883 nan 8.270 nan 0.000 0.477 136 C N -2.197 117.045 119.300 -0.096 0.000 2.664 136 C HA 0.129 4.589 4.460 -0.000 0.000 0.285 136 C C 2.350 177.266 174.990 -0.124 0.000 1.386 136 C CA 0.925 59.890 59.018 -0.088 0.000 1.753 136 C CB -0.085 27.616 27.740 -0.066 0.000 2.115 136 C HN 0.647 nan 8.230 nan 0.000 0.577 137 T N -2.178 112.254 114.554 -0.204 0.000 3.067 137 T HA 0.306 4.656 4.350 -0.000 0.000 0.257 137 T C 1.423 176.030 174.700 -0.155 0.000 1.105 137 T CA 1.487 63.481 62.100 -0.176 0.000 1.104 137 T CB -0.041 68.702 68.868 -0.207 0.000 0.925 137 T HN 1.088 nan 8.240 nan 0.000 0.498 138 G N 0.420 109.097 108.800 -0.204 0.000 2.143 138 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.249 138 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.249 138 G C 0.563 175.518 174.900 0.092 0.000 0.981 138 G CA 0.343 45.425 45.100 -0.030 0.000 0.665 138 G HN 0.612 nan 8.290 nan 0.000 0.528 139 Y N -2.536 117.748 120.300 -0.027 0.000 3.049 139 Y HA -0.400 4.150 4.550 -0.000 0.000 0.478 139 Y C 2.881 178.747 175.900 -0.057 0.000 1.177 139 Y CA 2.895 60.968 58.100 -0.045 0.000 2.663 139 Y CB -1.870 36.606 38.460 0.027 0.000 0.854 139 Y HN 1.244 nan 8.280 nan 0.000 0.525 140 A N 0.459 123.346 122.820 0.112 0.000 1.881 140 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 140 A C 0.107 177.696 177.584 0.008 0.000 1.215 140 A CA 2.655 54.725 52.037 0.055 0.000 0.648 140 A CB -1.892 17.139 19.000 0.051 0.000 0.832 140 A HN 0.512 nan 8.150 nan 0.000 0.455 141 P HA -0.140 nan 4.420 nan 0.000 0.218 141 P C 1.462 178.728 177.300 -0.057 0.000 1.148 141 P CA 1.299 64.403 63.100 0.006 0.000 0.822 141 P CB -0.248 31.467 31.700 0.025 0.000 0.784 142 I N -0.642 119.858 120.570 -0.117 0.000 2.286 142 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 142 I C 2.720 178.738 176.117 -0.164 0.000 1.115 142 I CA 0.990 62.180 61.300 -0.183 0.000 1.392 142 I CB -0.650 37.158 38.000 -0.319 0.000 1.065 142 I HN -0.112 nan 8.210 nan 0.000 0.418 143 L N 0.829 121.986 121.223 -0.109 0.000 2.027 143 L HA -0.204 4.136 4.340 -0.000 0.000 0.206 143 L C 2.882 179.625 176.870 -0.211 0.000 1.074 143 L CA 1.421 56.173 54.840 -0.146 0.000 0.745 143 L CB -0.273 41.765 42.059 -0.035 0.000 0.898 143 L HN 0.114 nan 8.230 nan 0.000 0.433 144 R N 0.070 120.462 120.500 -0.179 0.000 2.140 144 R HA -0.253 4.087 4.340 -0.000 0.000 0.250 144 R C 2.283 178.309 176.300 -0.457 0.000 1.150 144 R CA 1.652 57.574 56.100 -0.297 0.000 0.966 144 R CB -0.837 29.291 30.300 -0.287 0.000 0.869 144 R HN 0.547 nan 8.270 nan 0.000 0.445 145 A N 1.181 123.787 122.820 -0.358 0.000 1.902 145 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 145 A C 2.414 179.849 177.584 -0.248 0.000 1.181 145 A CA 1.595 53.468 52.037 -0.274 0.000 0.623 145 A CB -0.654 18.267 19.000 -0.132 0.000 0.818 145 A HN 0.419 nan 8.150 nan 0.000 0.443 146 A N -0.202 122.414 122.820 -0.340 0.000 1.933 146 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 146 A C 1.922 179.294 177.584 -0.353 0.000 1.175 146 A CA 1.694 53.435 52.037 -0.493 0.000 0.628 146 A CB -0.449 17.875 19.000 -1.125 0.000 0.814 146 A HN 0.641 nan 8.150 nan 0.000 0.444 147 E N -0.270 119.755 120.200 -0.291 0.000 2.076 147 E HA 0.024 4.374 4.350 -0.000 0.000 0.190 147 E C 2.350 178.915 176.600 -0.059 0.000 0.979 147 E CA 0.728 57.073 56.400 -0.090 0.000 0.807 147 E CB -0.305 29.355 29.700 -0.067 0.000 0.761 147 E HN 0.580 nan 8.360 nan 0.000 0.454 148 A N 1.596 124.329 122.820 -0.146 0.000 1.892 148 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 148 A C 2.310 179.894 177.584 0.001 0.000 1.188 148 A CA 2.018 54.002 52.037 -0.088 0.000 0.631 148 A CB -0.655 18.247 19.000 -0.163 0.000 0.822 148 A HN 0.292 nan 8.150 nan 0.000 0.447 149 A N -1.146 121.674 122.820 0.001 0.000 2.251 149 A HA 0.531 4.851 4.320 -0.000 0.000 0.209 149 A C 2.138 179.819 177.584 0.160 0.000 1.187 149 A CA 1.170 53.236 52.037 0.048 0.000 0.823 149 A CB -0.645 18.348 19.000 -0.012 0.000 0.846 149 A HN 0.917 nan 8.150 nan 0.000 0.486 150 A N 0.278 123.194 122.820 0.160 0.000 1.865 150 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 150 A C 1.972 179.654 177.584 0.164 0.000 1.191 150 A CA 1.424 53.593 52.037 0.220 0.000 0.623 150 A CB -1.255 17.861 19.000 0.194 0.000 0.826 150 A HN 0.893 nan 8.150 nan 0.000 0.444 151 G N 0.290 109.156 108.800 0.109 0.000 3.180 151 G HA2 0.370 4.329 3.960 -0.000 0.000 0.246 151 G HA3 0.370 4.329 3.960 -0.000 0.000 0.246 151 G C -0.094 174.860 174.900 0.090 0.000 0.939 151 G CA -0.057 45.090 45.100 0.078 0.000 1.920 151 G HN 0.432 nan 8.290 nan 0.000 0.612 152 E N 0.489 120.774 120.200 0.140 0.000 2.321 152 E HA 0.228 4.578 4.350 -0.000 0.000 0.278 152 E C -2.780 173.908 176.600 0.145 0.000 0.902 152 E CA -1.604 54.883 56.400 0.145 0.000 0.758 152 E CB 3.112 32.909 29.700 0.160 0.000 1.213 152 E HN 0.027 nan 8.360 nan 0.000 0.426 153 P HA 0.165 nan 4.420 nan 0.000 0.271 153 P C -2.454 174.852 177.300 0.010 0.000 1.220 153 P CA -1.165 61.935 63.100 0.001 0.000 0.768 153 P CB -0.497 31.198 31.700 -0.009 0.000 0.848 154 P HA -0.088 nan 4.420 nan 0.000 0.263 154 P C 0.011 177.183 177.300 -0.214 0.000 1.162 154 P CA 0.490 63.515 63.100 -0.125 0.000 0.758 154 P CB 0.077 31.676 31.700 -0.168 0.000 0.773 155 A N 3.135 125.722 122.820 -0.389 0.000 2.505 155 A HA 0.044 4.364 4.320 -0.000 0.000 0.271 155 A C 1.279 178.409 177.584 -0.757 0.000 1.112 155 A CA 0.045 51.496 52.037 -0.976 0.000 0.781 155 A CB -0.501 17.565 19.000 -1.557 0.000 1.059 155 A HN 0.651 nan 8.150 nan 0.000 0.508 156 D N 2.084 122.182 120.400 -0.502 0.000 2.144 156 D HA -0.269 4.371 4.640 -0.000 0.000 0.199 156 D C 1.346 177.580 176.300 -0.110 0.000 0.984 156 D CA 1.628 55.511 54.000 -0.195 0.000 0.834 156 D CB -0.541 40.242 40.800 -0.029 0.000 0.955 156 D HN 0.829 nan 8.370 nan 0.000 0.465 157 W N 1.112 122.421 121.300 0.016 0.000 2.392 157 W HA 0.034 4.694 4.660 -0.000 0.000 0.279 157 W C 1.559 178.100 176.519 0.037 0.000 1.225 157 W CA 0.273 57.632 57.345 0.024 0.000 1.233 157 W CB -0.688 28.785 29.460 0.021 0.000 1.122 157 W HN -0.025 nan 8.180 nan 0.000 0.561 158 L N 0.669 121.682 121.223 -0.350 0.000 1.988 158 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 158 L C 2.997 179.838 176.870 -0.049 0.000 1.071 158 L CA 1.809 56.570 54.840 -0.133 0.000 0.744 158 L CB -1.126 40.804 42.059 -0.214 0.000 0.893 158 L HN 0.041 nan 8.230 nan 0.000 0.433 159 Q N -0.251 119.494 119.800 -0.092 0.000 2.181 159 Q HA -0.217 4.122 4.340 -0.000 0.000 0.205 159 Q C 2.275 178.279 176.000 0.006 0.000 0.980 159 Q CA 1.592 57.372 55.803 -0.038 0.000 0.862 159 Q CB -0.268 28.435 28.738 -0.058 0.000 0.905 159 Q HN 0.547 nan 8.270 nan 0.000 0.429 160 A N 1.095 123.930 122.820 0.025 0.000 2.093 160 A HA -0.251 4.069 4.320 -0.000 0.000 0.222 160 A C 1.152 178.780 177.584 0.072 0.000 1.162 160 A CA 1.933 54.005 52.037 0.059 0.000 0.655 160 A CB -0.443 18.611 19.000 0.090 0.000 0.805 160 A HN 0.331 nan 8.150 nan 0.000 0.461 161 D N -0.288 120.151 120.400 0.066 0.000 2.363 161 D HA 0.185 4.825 4.640 -0.000 0.000 0.220 161 D C 1.961 178.324 176.300 0.105 0.000 0.994 161 D CA 0.859 54.902 54.000 0.071 0.000 0.890 161 D CB -0.241 40.578 40.800 0.032 0.000 0.906 161 D HN 0.465 nan 8.370 nan 0.000 0.530 162 A N 1.204 124.071 122.820 0.080 0.000 1.908 162 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 162 A C 2.007 179.653 177.584 0.103 0.000 1.181 162 A CA 1.540 53.625 52.037 0.079 0.000 0.627 162 A CB -0.684 18.342 19.000 0.043 0.000 0.818 162 A HN 0.232 nan 8.150 nan 0.000 0.445 163 A N -1.435 121.446 122.820 0.102 0.000 2.478 163 A HA 0.417 4.737 4.320 -0.000 0.000 0.239 163 A C 0.070 177.746 177.584 0.154 0.000 1.480 163 A CA -0.044 52.050 52.037 0.094 0.000 1.308 163 A CB -1.094 17.950 19.000 0.074 0.000 0.899 163 A HN 0.473 nan 8.150 nan 0.000 0.600 164 F N -1.058 118.899 119.950 0.012 0.000 2.508 164 F HA 0.459 4.986 4.527 -0.000 0.000 0.325 164 F C 1.255 177.060 175.800 0.008 0.000 1.090 164 F CA 0.222 58.230 58.000 0.013 0.000 0.945 164 F CB 1.652 40.666 39.000 0.023 0.000 1.156 164 F HN 0.150 nan 8.300 nan 0.000 0.463 165 T N 3.663 117.568 114.554 -1.080 0.000 4.881 165 T HA -0.208 4.142 4.350 -0.000 0.000 0.318 165 T C -0.414 174.108 174.700 -0.297 0.000 1.054 165 T CA 1.662 63.337 62.100 -0.708 0.000 2.138 165 T CB -1.433 67.075 68.868 -0.600 0.000 2.039 165 T HN 0.486 nan 8.240 nan 0.000 0.926 180 A N 0.539 123.428 122.820 0.115 0.000 2.465 180 A HA 0.559 4.879 4.320 -0.000 0.000 0.292 180 A C -1.545 176.096 177.584 0.095 0.000 1.041 180 A CA -0.466 51.652 52.037 0.135 0.000 0.718 180 A CB 1.035 20.186 19.000 0.253 0.000 1.266 180 A HN 0.100 nan 8.150 nan 0.000 0.403 181 F N 3.068 122.872 119.950 -0.244 0.000 2.506 181 F HA 0.528 5.055 4.527 -0.000 0.000 0.371 181 F C -0.742 174.869 175.800 -0.315 0.000 1.078 181 F CA -0.822 56.893 58.000 -0.476 0.000 1.195 181 F CB 0.536 38.781 39.000 -1.260 0.000 1.099 181 F HN 0.314 nan 8.300 nan 0.000 0.548 182 L N 9.601 130.515 121.223 -0.515 0.000 2.371 182 L HA 0.406 4.746 4.340 -0.000 0.000 0.262 182 L C -2.021 174.387 176.870 -0.770 0.000 1.054 182 L CA -1.725 52.796 54.840 -0.531 0.000 0.924 182 L CB 0.531 42.435 42.059 -0.258 0.000 1.295 182 L HN 0.472 nan 8.230 nan 0.000 0.441 183 P HA 0.194 nan 4.420 nan 0.000 0.274 183 P C -0.361 176.765 177.300 -0.291 0.000 1.256 183 P CA -0.201 62.459 63.100 -0.733 0.000 0.795 183 P CB 1.423 32.691 31.700 -0.720 0.000 1.038 184 E N -1.334 118.789 120.200 -0.130 0.000 2.603 184 E HA 0.099 4.448 4.350 -0.000 0.000 0.224 184 E C -0.142 176.438 176.600 -0.033 0.000 0.896 184 E CA 0.049 56.411 56.400 -0.064 0.000 1.224 184 E CB 0.709 30.384 29.700 -0.042 0.000 1.206 184 E HN 0.574 nan 8.360 nan 0.000 0.576 185 T N -2.397 112.148 114.554 -0.015 0.000 2.933 185 T HA 0.314 4.664 4.350 -0.000 0.000 0.305 185 T C 0.742 175.462 174.700 0.032 0.000 1.092 185 T CA -0.677 61.432 62.100 0.014 0.000 1.008 185 T CB 1.834 70.724 68.868 0.037 0.000 1.102 185 T HN -0.217 nan 8.240 nan 0.000 0.469 186 S N 1.588 117.315 115.700 0.046 0.000 2.374 186 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 186 S C 1.582 176.276 174.600 0.157 0.000 1.037 186 S CA 1.682 59.936 58.200 0.089 0.000 1.024 186 S CB -0.495 62.784 63.200 0.131 0.000 0.861 186 S HN 0.835 nan 8.310 nan 0.000 0.456 187 D N 2.094 122.579 120.400 0.142 0.000 2.103 187 D HA -0.118 4.522 4.640 -0.000 0.000 0.190 187 D C 2.277 178.689 176.300 0.187 0.000 0.997 187 D CA 1.478 55.573 54.000 0.159 0.000 0.833 187 D CB -0.790 40.078 40.800 0.113 0.000 0.961 187 D HN 0.404 nan 8.370 nan 0.000 0.447 188 A N 0.953 123.874 122.820 0.168 0.000 1.927 188 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 188 A C 2.233 180.027 177.584 0.349 0.000 1.185 188 A CA 1.929 54.103 52.037 0.228 0.000 0.639 188 A CB -0.842 18.285 19.000 0.211 0.000 0.820 188 A HN 0.306 nan 8.150 nan 0.000 0.451 189 L N -0.593 120.796 121.223 0.276 0.000 2.027 189 L HA 0.064 4.403 4.340 -0.000 0.000 0.206 189 L C 2.562 179.661 176.870 0.382 0.000 1.074 189 L CA 2.372 57.396 54.840 0.307 0.000 0.745 189 L CB -0.987 41.038 42.059 -0.056 0.000 0.898 189 L HN 0.294 nan 8.230 nan 0.000 0.433 190 A N -0.436 122.591 122.820 0.346 0.000 1.908 190 A HA -0.257 4.062 4.320 -0.000 0.000 0.218 190 A C 1.993 179.814 177.584 0.395 0.000 1.181 190 A CA 1.962 54.313 52.037 0.524 0.000 0.627 190 A CB -1.072 18.233 19.000 0.508 0.000 0.818 190 A HN 0.575 nan 8.150 nan 0.000 0.445 191 D N -1.479 119.107 120.400 0.311 0.000 2.127 191 D HA -0.214 4.426 4.640 -0.000 0.000 0.190 191 D C 1.553 178.021 176.300 0.280 0.000 1.000 191 D CA 1.642 55.786 54.000 0.240 0.000 0.839 191 D CB -0.442 40.480 40.800 0.202 0.000 0.955 191 D HN 0.745 nan 8.370 nan 0.000 0.446 192 W N -0.226 121.174 121.300 0.168 0.000 2.409 192 W HA -0.206 4.454 4.660 -0.000 0.000 0.299 192 W C 2.220 178.951 176.519 0.354 0.000 1.203 192 W CA 0.866 58.320 57.345 0.181 0.000 1.298 192 W CB -0.512 28.952 29.460 0.006 0.000 1.127 192 W HN -0.011 nan 8.180 nan 0.000 0.528 193 Y N 0.447 121.020 120.300 0.454 0.000 2.293 193 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 193 Y C 2.150 178.126 175.900 0.127 0.000 1.137 193 Y CA 1.614 59.880 58.100 0.278 0.000 1.202 193 Y CB -1.005 37.678 38.460 0.371 0.000 0.990 193 Y HN 0.006 nan 8.280 nan 0.000 0.537 194 L N 0.081 121.353 121.223 0.081 0.000 2.265 194 L HA -0.051 4.289 4.340 -0.000 0.000 0.215 194 L C 2.156 178.936 176.870 -0.150 0.000 1.117 194 L CA 1.945 56.747 54.840 -0.063 0.000 0.782 194 L CB -0.686 41.397 42.059 0.040 0.000 0.914 194 L HN 0.217 nan 8.230 nan 0.000 0.441 195 A N -2.656 120.057 122.820 -0.179 0.000 2.063 195 A HA 0.093 4.413 4.320 -0.000 0.000 0.211 195 A C 0.560 177.755 177.584 -0.648 0.000 1.177 195 A CA 0.172 51.989 52.037 -0.366 0.000 0.759 195 A CB -0.219 18.563 19.000 -0.364 0.000 0.857 195 A HN 0.535 nan 8.150 nan 0.000 0.468 196 H N -0.004 118.783 119.070 -0.472 0.000 2.530 196 H HA 0.195 4.751 4.556 -0.000 0.000 0.246 196 H C -2.096 173.055 175.328 -0.295 0.000 1.346 196 H CA -1.595 54.170 56.048 -0.471 0.000 1.424 196 H CB 1.002 30.235 29.762 -0.882 0.000 1.445 196 H HN 0.302 nan 8.280 nan 0.000 0.511 197 P HA -0.169 nan 4.420 nan 0.000 0.218 197 P C 1.216 178.531 177.300 0.026 0.000 1.149 197 P CA 1.198 64.137 63.100 -0.267 0.000 0.817 197 P CB 0.473 32.055 31.700 -0.198 0.000 0.785 198 E N -0.100 120.142 120.200 0.069 0.000 2.465 198 E HA 0.171 4.521 4.350 -0.000 0.000 0.191 198 E C 0.394 177.101 176.600 0.177 0.000 1.053 198 E CA -0.266 56.206 56.400 0.119 0.000 0.869 198 E CB -0.400 29.335 29.700 0.059 0.000 0.977 198 E HN 0.019 nan 8.360 nan 0.000 0.483 199 A N 1.211 124.174 122.820 0.239 0.000 2.363 199 A HA 0.352 4.672 4.320 -0.000 0.000 0.270 199 A C 0.113 177.847 177.584 0.251 0.000 1.121 199 A CA -0.374 51.808 52.037 0.242 0.000 0.800 199 A CB 0.196 19.332 19.000 0.226 0.000 1.052 199 A HN 0.116 nan 8.150 nan 0.000 0.493 200 T N 4.262 118.926 114.554 0.184 0.000 2.750 200 T HA 0.298 4.648 4.350 -0.000 0.000 0.286 200 T C 0.238 174.935 174.700 -0.004 0.000 0.911 200 T CA 0.221 62.395 62.100 0.123 0.000 1.130 200 T CB -0.565 68.385 68.868 0.137 0.000 0.873 200 T HN 0.402 nan 8.240 nan 0.000 0.536 201 L N 4.623 125.808 121.223 -0.063 0.000 2.367 201 L HA 0.421 4.760 4.340 -0.000 0.000 0.275 201 L C 0.271 177.010 176.870 -0.220 0.000 1.129 201 L CA -0.277 54.449 54.840 -0.190 0.000 0.839 201 L CB 0.290 42.185 42.059 -0.274 0.000 1.133 201 L HN 0.529 nan 8.230 nan 0.000 0.453 202 I N 2.661 123.032 120.570 -0.332 0.000 2.382 202 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 202 I C 0.610 176.597 176.117 -0.217 0.000 1.007 202 I CA -0.207 60.883 61.300 -0.350 0.000 1.142 202 I CB 1.774 39.401 38.000 -0.622 0.000 1.289 202 I HN 0.787 nan 8.210 nan 0.000 0.453 203 A N 5.085 127.819 122.820 -0.144 0.000 3.129 203 A HA 0.364 4.684 4.320 -0.000 0.000 0.200 203 A C 1.900 179.450 177.584 -0.058 0.000 1.924 203 A CA 0.956 52.939 52.037 -0.091 0.000 0.781 203 A CB -1.192 17.765 19.000 -0.072 0.000 1.283 203 A HN 0.722 nan 8.150 nan 0.000 0.467 204 G N -1.981 106.786 108.800 -0.056 0.000 2.511 204 G HA2 0.333 4.293 3.960 -0.000 0.000 0.217 204 G HA3 0.333 4.293 3.960 -0.000 0.000 0.217 204 G C 1.262 176.131 174.900 -0.052 0.000 1.133 204 G CA 0.982 46.055 45.100 -0.045 0.000 0.792 204 G HN 2.007 nan 8.290 nan 0.000 0.539 205 G N -0.402 108.343 108.800 -0.093 0.000 2.184 205 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 205 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 205 G C 1.305 176.114 174.900 -0.152 0.000 0.975 205 G CA 1.520 46.533 45.100 -0.145 0.000 0.642 205 G HN 1.274 nan 8.290 nan 0.000 0.536 206 T N -3.202 111.295 114.554 -0.095 0.000 3.160 206 T HA 0.235 4.585 4.350 -0.000 0.000 0.257 206 T C 1.354 176.010 174.700 -0.073 0.000 1.147 206 T CA 1.631 63.695 62.100 -0.060 0.000 1.064 206 T CB 0.208 69.073 68.868 -0.004 0.000 0.949 206 T HN 0.219 nan 8.240 nan 0.000 0.526 207 D N 0.458 120.773 120.400 -0.142 0.000 2.716 207 D HA 0.192 4.832 4.640 -0.000 0.000 0.273 207 D C 2.264 178.222 176.300 -0.570 0.000 1.024 207 D CA 0.247 54.159 54.000 -0.147 0.000 0.944 207 D CB -0.131 40.672 40.800 0.006 0.000 1.186 207 D HN 0.210 nan 8.370 nan 0.000 0.485 208 V N 2.181 121.555 119.914 -0.901 0.000 2.324 208 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 208 V C 2.459 178.010 176.094 -0.906 0.000 1.060 208 V CA 2.370 63.718 62.300 -1.587 0.000 1.042 208 V CB -0.710 30.501 31.823 -1.021 0.000 0.650 208 V HN 0.242 nan 8.190 nan 0.000 0.450 209 S N -0.106 115.334 115.700 -0.434 0.000 2.447 209 S HA -0.027 4.443 4.470 -0.000 0.000 0.233 209 S C 1.831 176.380 174.600 -0.085 0.000 1.006 209 S CA 1.057 59.144 58.200 -0.189 0.000 0.957 209 S CB -0.488 62.651 63.200 -0.101 0.000 0.773 209 S HN 0.554 nan 8.310 nan 0.000 0.507 210 L N -0.541 120.632 121.223 -0.083 0.000 2.201 210 L HA 0.003 4.342 4.340 -0.000 0.000 0.212 210 L C 2.371 179.379 176.870 0.230 0.000 1.105 210 L CA 0.791 55.675 54.840 0.072 0.000 0.775 210 L CB -0.769 41.355 42.059 0.108 0.000 0.913 210 L HN 0.407 nan 8.230 nan 0.000 0.440 211 W N -0.294 121.022 121.300 0.027 0.000 2.425 211 W HA -0.069 4.590 4.660 -0.000 0.000 0.277 211 W C 2.431 178.968 176.519 0.029 0.000 1.231 211 W CA 0.772 58.134 57.345 0.027 0.000 1.248 211 W CB -1.290 28.185 29.460 0.025 0.000 1.117 211 W HN 0.081 nan 8.180 nan 0.000 0.568 212 V N 0.723 120.759 119.914 0.204 0.000 2.492 212 V HA -0.138 3.982 4.120 -0.000 0.000 0.241 212 V C 2.355 178.508 176.094 0.099 0.000 1.041 212 V CA 2.826 65.205 62.300 0.131 0.000 1.057 212 V CB -0.558 31.317 31.823 0.087 0.000 0.711 212 V HN 0.162 nan 8.190 nan 0.000 0.468 213 T N -1.638 112.963 114.554 0.078 0.000 2.737 213 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 213 T C 1.982 176.726 174.700 0.074 0.000 1.038 213 T CA 1.403 63.542 62.100 0.066 0.000 1.144 213 T CB -0.316 68.582 68.868 0.049 0.000 0.866 213 T HN 0.443 nan 8.240 nan 0.000 0.434 214 K N 1.744 122.198 120.400 0.089 0.000 2.054 214 K HA 0.404 4.724 4.320 -0.000 0.000 0.207 214 K C 2.640 179.295 176.600 0.092 0.000 1.031 214 K CA 1.068 57.407 56.287 0.086 0.000 0.952 214 K CB -1.022 31.530 32.500 0.087 0.000 0.775 214 K HN 0.404 nan 8.250 nan 0.000 0.447 215 A N 1.658 124.552 122.820 0.122 0.000 2.264 215 A HA 0.041 4.361 4.320 -0.000 0.000 0.207 215 A C 0.779 178.421 177.584 0.097 0.000 1.196 215 A CA 0.245 52.344 52.037 0.103 0.000 0.778 215 A CB -0.959 18.107 19.000 0.109 0.000 0.779 215 A HN 0.441 nan 8.150 nan 0.000 0.483 216 L N -1.014 120.269 121.223 0.100 0.000 3.941 216 L HA -0.265 4.074 4.340 -0.000 0.000 0.455 216 L C 0.590 177.513 176.870 0.089 0.000 1.179 216 L CA 0.293 55.185 54.840 0.086 0.000 0.782 216 L CB -1.293 40.804 42.059 0.063 0.000 1.679 216 L HN 0.533 nan 8.230 nan 0.000 0.871 217 R N -0.114 120.459 120.500 0.122 0.000 2.549 217 R HA 0.374 4.714 4.340 -0.000 0.000 0.267 217 R C 0.046 176.418 176.300 0.120 0.000 1.045 217 R CA -0.857 55.314 56.100 0.120 0.000 1.115 217 R CB 1.150 31.540 30.300 0.151 0.000 1.121 217 R HN 0.076 nan 8.270 nan 0.000 0.543 218 D N 1.608 122.070 120.400 0.104 0.000 2.192 218 D HA 0.251 4.891 4.640 -0.000 0.000 0.246 218 D C -0.831 175.537 176.300 0.114 0.000 1.042 218 D CA -0.366 53.692 54.000 0.098 0.000 0.847 218 D CB 1.294 42.140 40.800 0.077 0.000 1.186 218 D HN 0.198 nan 8.370 nan 0.000 0.461 219 L N 5.580 126.870 121.223 0.112 0.000 2.283 219 L HA 0.332 4.672 4.340 -0.000 0.000 0.281 219 L C -1.978 174.951 176.870 0.099 0.000 1.033 219 L CA -1.552 53.359 54.840 0.118 0.000 0.848 219 L CB 1.346 43.468 42.059 0.105 0.000 1.226 219 L HN 0.156 nan 8.230 nan 0.000 0.429 220 P HA 0.195 nan 4.420 nan 0.000 0.282 220 P C -0.548 176.821 177.300 0.116 0.000 1.249 220 P CA -0.414 62.745 63.100 0.099 0.000 0.806 220 P CB 1.029 32.783 31.700 0.089 0.000 0.984 221 E N -0.611 119.667 120.200 0.130 0.000 3.702 221 E HA -0.101 4.249 4.350 -0.000 0.000 0.159 221 E C -1.308 175.413 176.600 0.201 0.000 1.963 221 E CA 0.266 56.775 56.400 0.182 0.000 0.824 221 E CB -0.560 29.238 29.700 0.162 0.000 1.065 221 E HN 0.181 nan 8.360 nan 0.000 0.346 222 V N 2.109 122.116 119.914 0.155 0.000 2.656 222 V HA 0.825 4.945 4.120 -0.000 0.000 0.307 222 V C -0.014 176.022 176.094 -0.097 0.000 1.051 222 V CA 0.085 62.379 62.300 -0.011 0.000 0.893 222 V CB 1.926 33.641 31.823 -0.179 0.000 0.999 222 V HN 0.621 nan 8.190 nan 0.000 0.426 223 A N 4.278 126.959 122.820 -0.232 0.000 2.350 223 A HA 0.911 5.231 4.320 -0.000 0.000 0.324 223 A C -1.197 176.076 177.584 -0.518 0.000 1.118 223 A CA -0.413 51.369 52.037 -0.424 0.000 0.783 223 A CB 0.955 19.630 19.000 -0.541 0.000 1.236 223 A HN 0.598 nan 8.150 nan 0.000 0.457 224 F N 0.900 120.660 119.950 -0.316 0.000 2.399 224 F HA 0.436 4.963 4.527 -0.000 0.000 0.334 224 F C 0.970 176.588 175.800 -0.304 0.000 1.097 224 F CA -0.237 57.613 58.000 -0.250 0.000 1.076 224 F CB 1.671 40.566 39.000 -0.176 0.000 1.162 224 F HN 0.409 nan 8.300 nan 0.000 0.495 225 L N 1.566 122.730 121.223 -0.099 0.000 2.728 225 L HA 0.110 4.450 4.340 -0.000 0.000 0.238 225 L C 1.412 178.197 176.870 -0.141 0.000 1.143 225 L CA 0.241 54.977 54.840 -0.172 0.000 0.937 225 L CB 0.039 41.981 42.059 -0.195 0.000 1.225 225 L HN 0.716 nan 8.230 nan 0.000 0.507 226 S N -2.903 112.715 115.700 -0.136 0.000 2.539 226 S HA 0.060 4.530 4.470 -0.000 0.000 0.221 226 S C 1.021 175.443 174.600 -0.296 0.000 0.987 226 S CA -0.259 57.818 58.200 -0.205 0.000 0.929 226 S CB -0.145 62.926 63.200 -0.215 0.000 0.832 226 S HN 0.341 nan 8.310 nan 0.000 0.492 227 H N 1.187 120.180 119.070 -0.128 0.000 2.727 227 H HA 0.399 4.955 4.556 -0.000 0.000 0.312 227 H C -0.528 174.722 175.328 -0.130 0.000 1.204 227 H CA -0.230 55.738 56.048 -0.132 0.000 1.122 227 H CB -0.238 29.429 29.762 -0.158 0.000 1.453 227 H HN 0.377 nan 8.280 nan 0.000 0.514 228 C N 1.581 120.848 119.300 -0.054 0.000 3.287 228 C HA 0.201 4.661 4.460 -0.000 0.000 0.260 228 C C 1.376 176.333 174.990 -0.055 0.000 1.133 228 C CA -0.820 58.160 59.018 -0.062 0.000 1.402 228 C CB -0.550 27.130 27.740 -0.100 0.000 1.832 228 C HN 0.538 nan 8.230 nan 0.000 0.509 229 K N 1.301 121.677 120.400 -0.039 0.000 2.209 229 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 229 K C 1.664 178.243 176.600 -0.035 0.000 1.048 229 K CA 1.980 58.243 56.287 -0.039 0.000 0.940 229 K CB 0.136 32.618 32.500 -0.030 0.000 0.729 229 K HN 0.859 nan 8.250 nan 0.000 0.451 230 D N 0.596 120.981 120.400 -0.024 0.000 2.355 230 D HA -0.132 4.508 4.640 -0.000 0.000 0.218 230 D C 1.482 177.778 176.300 -0.006 0.000 1.004 230 D CA 0.504 54.496 54.000 -0.012 0.000 0.880 230 D CB 0.032 40.833 40.800 0.002 0.000 0.911 230 D HN 0.196 nan 8.370 nan 0.000 0.528 231 L N -0.216 120.998 121.223 -0.016 0.000 2.585 231 L HA 0.296 4.636 4.340 -0.000 0.000 0.226 231 L C 0.954 177.808 176.870 -0.026 0.000 1.113 231 L CA 0.174 55.010 54.840 -0.007 0.000 0.876 231 L CB 0.227 42.273 42.059 -0.023 0.000 1.072 231 L HN 0.022 nan 8.230 nan 0.000 0.468 232 A N -0.134 122.660 122.820 -0.042 0.000 3.201 232 A HA 0.443 4.763 4.320 -0.000 0.000 0.312 232 A C -0.647 176.895 177.584 -0.071 0.000 1.011 232 A CA -0.367 51.635 52.037 -0.058 0.000 0.987 232 A CB 0.026 18.986 19.000 -0.066 0.000 1.060 232 A HN 0.132 nan 8.150 nan 0.000 0.505 233 Q N 1.084 120.840 119.800 -0.073 0.000 2.310 233 Q HA 0.383 4.722 4.340 -0.000 0.000 0.270 233 Q C -0.539 175.377 176.000 -0.140 0.000 1.025 233 Q CA -0.386 55.358 55.803 -0.098 0.000 0.772 233 Q CB 1.985 30.681 28.738 -0.070 0.000 1.253 233 Q HN 0.737 nan 8.270 nan 0.000 0.450 234 I N -0.192 120.235 120.570 -0.239 0.000 2.452 234 I HA 0.430 4.600 4.170 -0.000 0.000 0.287 234 I C 0.050 175.999 176.117 -0.280 0.000 1.079 234 I CA -0.143 60.919 61.300 -0.397 0.000 1.387 234 I CB 0.405 37.864 38.000 -0.902 0.000 1.404 234 I HN 0.211 nan 8.210 nan 0.000 0.522 235 R N 3.958 124.373 120.500 -0.143 0.000 2.837 235 R HA 0.462 4.802 4.340 -0.000 0.000 0.271 235 R C -1.016 175.358 176.300 0.124 0.000 0.993 235 R CA -0.977 55.110 56.100 -0.023 0.000 0.931 235 R CB 2.330 32.622 30.300 -0.015 0.000 1.206 235 R HN 0.660 nan 8.270 nan 0.000 0.474 236 E N 0.943 121.225 120.200 0.138 0.000 2.227 236 E HA 0.157 4.507 4.350 -0.000 0.000 0.282 236 E C -1.003 175.607 176.600 0.016 0.000 1.015 236 E CA -0.096 56.373 56.400 0.115 0.000 0.823 236 E CB 1.523 31.291 29.700 0.112 0.000 1.081 236 E HN 0.374 nan 8.360 nan 0.000 0.396 237 T N 3.703 118.237 114.554 -0.034 0.000 2.912 237 T HA 0.335 4.685 4.350 -0.000 0.000 0.288 237 T C -1.860 172.796 174.700 -0.072 0.000 1.030 237 T CA -2.395 59.682 62.100 -0.038 0.000 1.020 237 T CB 1.127 69.982 68.868 -0.022 0.000 1.056 237 T HN 0.271 nan 8.240 nan 0.000 0.480 238 P HA -0.171 nan 4.420 nan 0.000 0.219 238 P C 0.438 177.693 177.300 -0.074 0.000 1.161 238 P CA 1.563 64.630 63.100 -0.055 0.000 0.909 238 P CB -0.074 31.605 31.700 -0.036 0.000 0.793 239 D N -1.592 118.770 120.400 -0.064 0.000 2.722 239 D HA 0.396 5.036 4.640 -0.000 0.000 0.239 239 D C 1.005 177.262 176.300 -0.073 0.000 1.249 239 D CA -0.225 53.739 54.000 -0.060 0.000 0.830 239 D CB -0.080 40.699 40.800 -0.034 0.000 1.025 239 D HN 0.323 nan 8.370 nan 0.000 0.486 240 G N -0.674 108.039 108.800 -0.144 0.000 2.247 240 G HA2 0.048 4.008 3.960 -0.000 0.000 0.229 240 G HA3 0.048 4.008 3.960 -0.000 0.000 0.229 240 G C -1.770 172.958 174.900 -0.288 0.000 1.345 240 G CA -1.126 43.861 45.100 -0.189 0.000 1.100 240 G HN 0.137 nan 8.290 nan 0.000 0.473 241 Y N 0.879 121.251 120.300 0.120 0.000 2.331 241 Y HA 0.564 5.114 4.550 -0.000 0.000 0.334 241 Y C 0.755 176.714 175.900 0.098 0.000 0.960 241 Y CA -0.122 58.075 58.100 0.162 0.000 1.130 241 Y CB 2.495 41.165 38.460 0.350 0.000 1.164 241 Y HN 0.838 nan 8.280 nan 0.000 0.458 242 G N 4.997 113.923 108.800 0.210 0.000 2.370 242 G HA2 0.596 4.556 3.960 -0.000 0.000 0.317 242 G HA3 0.596 4.556 3.960 -0.000 0.000 0.317 242 G C -0.922 173.999 174.900 0.034 0.000 1.162 242 G CA -0.537 44.617 45.100 0.090 0.000 0.922 242 G HN 0.467 nan 8.290 nan 0.000 0.454 243 I N 2.410 122.994 120.570 0.022 0.000 2.406 243 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 243 I C 0.876 176.979 176.117 -0.024 0.000 0.999 243 I CA -0.785 60.502 61.300 -0.022 0.000 1.124 243 I CB 1.192 39.195 38.000 0.006 0.000 1.289 243 I HN 0.492 nan 8.210 nan 0.000 0.441 244 G N 3.474 112.249 108.800 -0.041 0.000 2.442 244 G HA2 0.345 4.305 3.960 -0.000 0.000 0.249 244 G HA3 0.345 4.305 3.960 -0.000 0.000 0.249 244 G C 0.935 175.824 174.900 -0.019 0.000 1.263 244 G CA 0.003 45.089 45.100 -0.023 0.000 0.846 244 G HN 0.867 nan 8.290 nan 0.000 0.555 245 A N 1.718 124.540 122.820 0.004 0.000 2.131 245 A HA 0.062 4.382 4.320 -0.000 0.000 0.220 245 A C 2.286 179.863 177.584 -0.011 0.000 1.158 245 A CA 1.904 53.946 52.037 0.008 0.000 0.665 245 A CB -0.150 18.878 19.000 0.048 0.000 0.795 245 A HN 1.014 nan 8.150 nan 0.000 0.460 246 G N -1.156 107.628 108.800 -0.026 0.000 3.088 246 G HA2 0.359 4.319 3.960 -0.000 0.000 0.217 246 G HA3 0.359 4.319 3.960 -0.000 0.000 0.217 246 G C 0.317 175.182 174.900 -0.059 0.000 1.159 246 G CA 0.125 45.196 45.100 -0.049 0.000 0.760 246 G HN 0.213 nan 8.290 nan 0.000 0.550 247 V N 2.476 122.356 119.914 -0.057 0.000 2.585 247 V HA 0.222 4.342 4.120 -0.000 0.000 0.296 247 V C 1.245 177.298 176.094 -0.068 0.000 1.035 247 V CA -0.005 62.255 62.300 -0.068 0.000 1.084 247 V CB 0.638 32.416 31.823 -0.075 0.000 0.953 247 V HN 0.418 nan 8.190 nan 0.000 0.483 248 T N 3.435 117.947 114.554 -0.070 0.000 2.898 248 T HA 0.241 4.591 4.350 -0.000 0.000 0.301 248 T C 1.241 175.880 174.700 -0.101 0.000 1.049 248 T CA -0.688 61.368 62.100 -0.074 0.000 1.095 248 T CB 0.675 69.507 68.868 -0.061 0.000 0.976 248 T HN 0.303 nan 8.240 nan 0.000 0.539 249 I N 1.536 122.017 120.570 -0.148 0.000 2.361 249 I HA -0.109 4.061 4.170 -0.000 0.000 0.251 249 I C 2.853 178.875 176.117 -0.159 0.000 1.133 249 I CA 1.557 62.700 61.300 -0.262 0.000 1.413 249 I CB -2.309 35.373 38.000 -0.529 0.000 1.073 249 I HN 0.895 nan 8.210 nan 0.000 0.424 250 A N 1.217 123.983 122.820 -0.089 0.000 1.858 250 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 250 A C 2.643 180.204 177.584 -0.038 0.000 1.190 250 A CA 2.134 54.143 52.037 -0.048 0.000 0.617 250 A CB -0.942 18.041 19.000 -0.029 0.000 0.827 250 A HN 0.392 nan 8.150 nan 0.000 0.443 251 A N -0.471 122.325 122.820 -0.041 0.000 1.892 251 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 251 A C 2.177 179.764 177.584 0.005 0.000 1.188 251 A CA 1.975 53.995 52.037 -0.027 0.000 0.631 251 A CB -0.789 18.181 19.000 -0.049 0.000 0.822 251 A HN 0.746 nan 8.150 nan 0.000 0.447 252 L N -0.049 121.165 121.223 -0.014 0.000 1.989 252 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 252 L C 2.508 179.403 176.870 0.042 0.000 1.071 252 L CA 2.614 57.475 54.840 0.034 0.000 0.749 252 L CB -0.718 41.322 42.059 -0.032 0.000 0.890 252 L HN 0.497 nan 8.230 nan 0.000 0.431 253 R N -0.648 119.838 120.500 -0.023 0.000 2.127 253 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 253 R C 2.033 178.325 176.300 -0.014 0.000 1.134 253 R CA 1.381 57.464 56.100 -0.028 0.000 0.975 253 R CB -0.342 29.936 30.300 -0.037 0.000 0.865 253 R HN 0.551 nan 8.270 nan 0.000 0.447 254 A N 0.260 123.087 122.820 0.011 0.000 1.930 254 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 254 A C 1.868 179.475 177.584 0.038 0.000 1.175 254 A CA 1.186 53.232 52.037 0.016 0.000 0.627 254 A CB -0.593 18.419 19.000 0.020 0.000 0.815 254 A HN 0.562 nan 8.150 nan 0.000 0.443 255 F N 0.477 120.374 119.950 -0.087 0.000 2.416 255 F HA 0.316 4.843 4.527 -0.000 0.000 0.296 255 F C 2.148 177.873 175.800 -0.125 0.000 1.099 255 F CA 0.746 58.675 58.000 -0.119 0.000 1.427 255 F CB -0.193 38.723 39.000 -0.140 0.000 1.079 255 F HN 0.184 nan 8.300 nan 0.000 0.536 256 A N -0.008 122.624 122.820 -0.313 0.000 2.119 256 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 256 A C 2.036 179.487 177.584 -0.221 0.000 1.153 256 A CA 1.246 53.093 52.037 -0.318 0.000 0.692 256 A CB -0.886 18.050 19.000 -0.107 0.000 0.799 256 A HN 0.533 nan 8.150 nan 0.000 0.458 257 E N -0.254 119.843 120.200 -0.172 0.000 2.204 257 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 257 E C 1.797 178.313 176.600 -0.140 0.000 0.990 257 E CA 1.034 57.365 56.400 -0.116 0.000 0.821 257 E CB -0.202 29.453 29.700 -0.076 0.000 0.750 257 E HN 0.568 nan 8.360 nan 0.000 0.477 258 G N 0.661 109.334 108.800 -0.212 0.000 2.670 258 G HA2 -0.065 3.894 3.960 -0.000 0.000 0.219 258 G HA3 -0.065 3.894 3.960 -0.000 0.000 0.219 258 G C -0.861 173.889 174.900 -0.249 0.000 1.342 258 G CA 0.302 45.279 45.100 -0.206 0.000 0.902 258 G HN 0.182 nan 8.290 nan 0.000 0.553 259 P HA -0.063 nan 4.420 nan 0.000 0.217 259 P C 0.147 177.070 177.300 -0.629 0.000 1.148 259 P CA 1.099 63.938 63.100 -0.434 0.000 0.828 259 P CB 0.072 31.492 31.700 -0.466 0.000 0.783 260 H N -3.808 115.143 119.070 -0.198 0.000 2.600 260 H HA 0.199 4.755 4.556 -0.000 0.000 0.224 260 H C -1.982 173.282 175.328 -0.107 0.000 1.413 260 H CA -1.397 54.573 56.048 -0.129 0.000 1.401 260 H CB 1.041 30.727 29.762 -0.126 0.000 1.772 260 H HN 0.062 nan 8.280 nan 0.000 0.528 261 P HA -0.132 nan 4.420 nan 0.000 0.218 261 P C 1.581 178.887 177.300 0.010 0.000 1.146 261 P CA 1.342 64.432 63.100 -0.017 0.000 0.813 261 P CB 0.369 32.051 31.700 -0.030 0.000 0.778 262 A N -0.865 121.973 122.820 0.031 0.000 1.930 262 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 262 A C 2.094 179.685 177.584 0.013 0.000 1.175 262 A CA 1.340 53.390 52.037 0.023 0.000 0.627 262 A CB -1.473 17.543 19.000 0.026 0.000 0.815 262 A HN 0.189 nan 8.150 nan 0.000 0.443 263 L N -0.675 120.558 121.223 0.017 0.000 2.095 263 L HA 0.152 4.492 4.340 -0.000 0.000 0.204 263 L C 2.610 179.476 176.870 -0.008 0.000 1.080 263 L CA 1.912 56.744 54.840 -0.013 0.000 0.759 263 L CB -0.668 41.359 42.059 -0.053 0.000 0.914 263 L HN 0.288 nan 8.230 nan 0.000 0.439 264 A N -0.416 122.399 122.820 -0.008 0.000 1.898 264 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 264 A C 2.307 179.893 177.584 0.003 0.000 1.181 264 A CA 1.431 53.458 52.037 -0.016 0.000 0.620 264 A CB -1.571 17.409 19.000 -0.033 0.000 0.819 264 A HN 0.510 nan 8.150 nan 0.000 0.442 265 G N -0.287 108.520 108.800 0.011 0.000 2.422 265 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.218 265 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.218 265 G C 1.520 176.451 174.900 0.050 0.000 1.146 265 G CA 1.166 46.282 45.100 0.025 0.000 0.769 265 G HN 0.495 nan 8.290 nan 0.000 0.547 266 L N 0.242 121.498 121.223 0.055 0.000 2.056 266 L HA 0.161 4.501 4.340 -0.000 0.000 0.207 266 L C 2.615 179.554 176.870 0.116 0.000 1.078 266 L CA 1.207 56.099 54.840 0.086 0.000 0.749 266 L CB -0.196 41.905 42.059 0.070 0.000 0.901 266 L HN 0.162 nan 8.230 nan 0.000 0.433 267 L N -0.762 120.506 121.223 0.076 0.000 2.275 267 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 267 L C 2.708 179.646 176.870 0.114 0.000 1.119 267 L CA 0.742 55.629 54.840 0.079 0.000 0.790 267 L CB -0.649 41.377 42.059 -0.055 0.000 0.919 267 L HN 0.338 nan 8.230 nan 0.000 0.443 268 R N 1.134 121.681 120.500 0.077 0.000 2.094 268 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 268 R C 1.484 177.846 176.300 0.104 0.000 1.137 268 R CA 1.582 57.722 56.100 0.067 0.000 0.943 268 R CB -0.064 30.261 30.300 0.041 0.000 0.850 268 R HN 0.314 nan 8.270 nan 0.000 0.433 269 R N -0.368 120.207 120.500 0.125 0.000 2.788 269 R HA 0.054 4.393 4.340 -0.000 0.000 0.264 269 R C -0.620 175.782 176.300 0.171 0.000 1.267 269 R CA -0.219 55.963 56.100 0.136 0.000 1.213 269 R CB -0.164 30.218 30.300 0.136 0.000 1.256 269 R HN 0.078 nan 8.270 nan 0.000 0.556 270 F N 0.803 120.775 119.950 0.036 0.000 2.411 270 F HA 0.421 4.948 4.527 -0.000 0.000 0.352 270 F C 0.821 176.637 175.800 0.026 0.000 1.123 270 F CA -0.255 57.764 58.000 0.032 0.000 1.044 270 F CB 0.655 39.672 39.000 0.027 0.000 1.135 270 F HN 0.283 nan 8.300 nan 0.000 0.461 271 A N 3.302 126.023 122.820 -0.165 0.000 5.481 271 A HA -0.226 4.094 4.320 -0.000 0.000 0.318 271 A C 0.276 177.884 177.584 0.041 0.000 1.837 271 A CA 1.438 53.436 52.037 -0.064 0.000 0.717 271 A CB -2.133 16.877 19.000 0.017 0.000 1.349 271 A HN 1.692 nan 8.150 nan 0.000 0.388 272 S N -1.703 114.036 115.700 0.064 0.000 2.704 272 S HA 0.626 5.096 4.470 -0.000 0.000 0.296 272 S C 0.325 174.963 174.600 0.063 0.000 1.138 272 S CA 0.646 58.877 58.200 0.053 0.000 0.875 272 S CB 1.799 65.011 63.200 0.021 0.000 1.151 272 S HN 1.321 nan 8.310 nan 0.000 0.500 273 E N 0.623 120.848 120.200 0.042 0.000 2.118 273 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 273 E C 1.763 178.374 176.600 0.019 0.000 0.992 273 E CA 1.842 58.261 56.400 0.031 0.000 0.804 273 E CB -0.453 29.259 29.700 0.021 0.000 0.741 273 E HN 0.683 nan 8.360 nan 0.000 0.458 274 Q N -0.835 118.969 119.800 0.008 0.000 2.226 274 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 274 Q C 2.043 178.047 176.000 0.007 0.000 0.975 274 Q CA 1.528 57.329 55.803 -0.004 0.000 0.866 274 Q CB 0.106 28.831 28.738 -0.021 0.000 0.915 274 Q HN 0.217 nan 8.270 nan 0.000 0.440 275 V N -0.352 119.582 119.914 0.032 0.000 2.492 275 V HA -0.088 4.032 4.120 -0.000 0.000 0.241 275 V C 1.973 178.119 176.094 0.087 0.000 1.041 275 V CA 1.073 63.407 62.300 0.056 0.000 1.057 275 V CB -0.337 31.528 31.823 0.070 0.000 0.711 275 V HN 0.217 nan 8.190 nan 0.000 0.468 276 R N 0.133 120.701 120.500 0.114 0.000 2.133 276 R HA -0.223 4.117 4.340 -0.000 0.000 0.247 276 R C 2.314 178.624 176.300 0.018 0.000 1.151 276 R CA 1.512 57.662 56.100 0.083 0.000 0.971 276 R CB -0.312 30.033 30.300 0.076 0.000 0.866 276 R HN 0.478 nan 8.270 nan 0.000 0.447 277 Q N -0.184 119.621 119.800 0.010 0.000 2.364 277 Q HA -0.091 4.248 4.340 -0.000 0.000 0.209 277 Q C 1.857 177.841 176.000 -0.028 0.000 0.977 277 Q CA 1.496 57.291 55.803 -0.015 0.000 0.885 277 Q CB 0.354 29.082 28.738 -0.017 0.000 0.941 277 Q HN 0.450 nan 8.270 nan 0.000 0.464 278 V N -5.341 114.563 119.914 -0.018 0.000 3.392 278 V HA 0.543 4.663 4.120 -0.000 0.000 0.285 278 V C 0.512 176.594 176.094 -0.020 0.000 1.582 278 V CA 0.186 62.465 62.300 -0.034 0.000 1.034 278 V CB 0.223 32.018 31.823 -0.047 0.000 0.846 278 V HN 0.001 nan 8.190 nan 0.000 0.431 279 A N 1.711 124.540 122.820 0.014 0.000 2.302 279 A HA 0.826 5.146 4.320 -0.000 0.000 0.285 279 A C 0.459 178.045 177.584 0.004 0.000 1.105 279 A CA 0.479 52.541 52.037 0.041 0.000 0.816 279 A CB 0.631 19.717 19.000 0.143 0.000 1.067 279 A HN 0.950 nan 8.150 nan 0.000 0.489 280 T N -1.432 113.127 114.554 0.009 0.000 2.916 280 T HA 0.525 4.874 4.350 -0.000 0.000 0.292 280 T C 1.113 175.807 174.700 -0.011 0.000 1.064 280 T CA -0.072 62.013 62.100 -0.025 0.000 1.011 280 T CB 0.805 69.655 68.868 -0.030 0.000 1.152 280 T HN 0.686 nan 8.240 nan 0.000 0.510 281 I N -0.241 120.307 120.570 -0.037 0.000 2.286 281 I HA 0.124 4.294 4.170 -0.000 0.000 0.248 281 I C 2.512 178.648 176.117 0.032 0.000 1.115 281 I CA 1.335 62.629 61.300 -0.011 0.000 1.392 281 I CB -1.339 36.645 38.000 -0.027 0.000 1.065 281 I HN 0.766 nan 8.210 nan 0.000 0.418 282 G N 1.624 110.435 108.800 0.019 0.000 2.514 282 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.217 282 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.217 282 G C 1.696 176.638 174.900 0.071 0.000 1.198 282 G CA 1.123 46.244 45.100 0.035 0.000 0.780 282 G HN 0.516 nan 8.290 nan 0.000 0.565 283 G N 0.642 109.478 108.800 0.060 0.000 2.459 283 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.217 283 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.217 283 G C 1.695 176.681 174.900 0.143 0.000 1.183 283 G CA 1.232 46.382 45.100 0.084 0.000 0.776 283 G HN 0.500 nan 8.290 nan 0.000 0.552 284 N N 0.486 119.281 118.700 0.159 0.000 2.021 284 N HA -0.160 4.580 4.740 -0.000 0.000 0.198 284 N C 2.377 178.036 175.510 0.250 0.000 1.041 284 N CA 1.837 55.020 53.050 0.223 0.000 0.862 284 N CB -0.223 38.409 38.487 0.241 0.000 1.048 284 N HN 0.385 nan 8.380 nan 0.000 0.427 285 I N 1.096 121.816 120.570 0.249 0.000 2.179 285 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 285 I C 2.538 178.928 176.117 0.454 0.000 1.088 285 I CA 1.212 62.735 61.300 0.371 0.000 1.357 285 I CB -0.329 37.799 38.000 0.213 0.000 1.051 285 I HN 0.175 nan 8.210 nan 0.000 0.409 286 A N 0.569 123.573 122.820 0.307 0.000 1.969 286 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 286 A C 2.033 179.804 177.584 0.311 0.000 1.169 286 A CA 2.102 54.339 52.037 0.334 0.000 0.635 286 A CB -0.834 18.299 19.000 0.220 0.000 0.810 286 A HN 0.479 nan 8.150 nan 0.000 0.445 287 N N -0.286 118.575 118.700 0.270 0.000 2.043 287 N HA -0.029 4.711 4.740 -0.000 0.000 0.193 287 N C 1.227 176.863 175.510 0.211 0.000 1.037 287 N CA 2.309 55.502 53.050 0.238 0.000 0.851 287 N CB -0.407 38.208 38.487 0.214 0.000 1.027 287 N HN 0.784 nan 8.380 nan 0.000 0.422 288 G N -0.677 108.291 108.800 0.281 0.000 2.160 288 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.244 288 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.244 288 G C -0.034 174.901 174.900 0.059 0.000 1.022 288 G CA 0.748 46.013 45.100 0.274 0.000 0.741 288 G HN 0.731 nan 8.290 nan 0.000 0.508 289 S N 0.222 115.959 115.700 0.061 0.000 2.549 289 S HA 0.512 4.982 4.470 -0.000 0.000 0.279 289 S C -0.125 174.478 174.600 0.004 0.000 1.321 289 S CA -0.361 57.871 58.200 0.053 0.000 1.054 289 S CB 1.236 64.486 63.200 0.083 0.000 0.899 289 S HN 0.078 nan 8.310 nan 0.000 0.497 290 P HA 0.030 nan 4.420 nan 0.000 0.230 290 P C 0.829 178.121 177.300 -0.014 0.000 1.158 290 P CA 0.775 63.884 63.100 0.015 0.000 0.769 290 P CB -0.237 31.519 31.700 0.093 0.000 0.807 291 I N -5.233 115.340 120.570 0.005 0.000 4.139 291 I HA 0.346 4.516 4.170 -0.000 0.000 0.335 291 I C 0.939 177.054 176.117 -0.004 0.000 1.327 291 I CA -0.365 60.933 61.300 -0.004 0.000 1.112 291 I CB -0.488 37.511 38.000 -0.001 0.000 1.058 291 I HN -0.259 nan 8.210 nan 0.000 0.396 292 G N 2.374 111.177 108.800 0.006 0.000 2.192 292 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.258 292 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.258 292 G C 0.317 175.266 174.900 0.082 0.000 1.185 292 G CA -0.041 45.088 45.100 0.049 0.000 0.976 292 G HN 0.270 nan 8.290 nan 0.000 0.446 293 D N 2.442 122.931 120.400 0.149 0.000 2.348 293 D HA -0.069 4.571 4.640 -0.000 0.000 0.216 293 D C 2.308 178.739 176.300 0.218 0.000 0.970 293 D CA 0.991 55.104 54.000 0.188 0.000 0.889 293 D CB 0.208 41.143 40.800 0.226 0.000 0.912 293 D HN 0.526 nan 8.370 nan 0.000 0.524 294 G N 2.327 111.284 108.800 0.261 0.000 2.524 294 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 294 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 294 G C -0.733 174.227 174.900 0.100 0.000 1.239 294 G CA 0.484 45.671 45.100 0.145 0.000 0.798 294 G HN 0.235 nan 8.290 nan 0.000 0.557 295 P HA -0.082 nan 4.420 nan 0.000 0.215 295 P C -1.290 176.038 177.300 0.047 0.000 1.157 295 P CA 2.172 65.333 63.100 0.102 0.000 0.874 295 P CB -0.829 30.860 31.700 -0.020 0.000 0.790 296 P HA -0.200 nan 4.420 nan 0.000 0.216 296 P C 1.411 178.693 177.300 -0.031 0.000 1.150 296 P CA 2.235 65.325 63.100 -0.017 0.000 0.843 296 P CB -0.622 31.064 31.700 -0.024 0.000 0.787 297 A N -0.880 121.932 122.820 -0.014 0.000 1.872 297 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 297 A C 2.235 179.799 177.584 -0.033 0.000 1.187 297 A CA 1.215 53.231 52.037 -0.035 0.000 0.614 297 A CB -1.484 17.504 19.000 -0.021 0.000 0.826 297 A HN 0.078 nan 8.150 nan 0.000 0.442 298 L N -0.515 120.705 121.223 -0.004 0.000 2.109 298 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 298 L C 2.490 179.372 176.870 0.020 0.000 1.086 298 L CA 1.030 55.868 54.840 -0.004 0.000 0.760 298 L CB -0.647 41.427 42.059 0.025 0.000 0.910 298 L HN 0.391 nan 8.230 nan 0.000 0.437 299 I N 0.460 121.064 120.570 0.057 0.000 2.068 299 I HA -0.362 3.808 4.170 -0.000 0.000 0.238 299 I C 2.834 178.965 176.117 0.024 0.000 1.046 299 I CA 1.644 62.985 61.300 0.069 0.000 1.306 299 I CB -0.549 37.511 38.000 0.100 0.000 1.023 299 I HN 0.206 nan 8.210 nan 0.000 0.399 300 A N 0.991 123.805 122.820 -0.010 0.000 1.986 300 A HA -0.251 4.068 4.320 -0.000 0.000 0.220 300 A C 2.280 179.844 177.584 -0.033 0.000 1.171 300 A CA 2.245 54.258 52.037 -0.039 0.000 0.640 300 A CB -0.849 18.096 19.000 -0.091 0.000 0.811 300 A HN 0.668 nan 8.150 nan 0.000 0.451 301 M N -1.599 117.979 119.600 -0.037 0.000 2.618 301 M HA 0.412 4.892 4.480 -0.000 0.000 0.240 301 M C 0.892 177.181 176.300 -0.019 0.000 1.123 301 M CA 0.775 56.052 55.300 -0.039 0.000 1.060 301 M CB -0.394 32.142 32.600 -0.108 0.000 1.535 301 M HN 0.728 nan 8.290 nan 0.000 0.507 302 G N 1.422 110.220 108.800 -0.004 0.000 2.374 302 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.289 302 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.289 302 G C -0.197 174.709 174.900 0.011 0.000 1.004 302 G CA 0.168 45.274 45.100 0.010 0.000 1.292 302 G HN 1.064 nan 8.290 nan 0.000 0.502 303 A N 0.535 123.363 122.820 0.013 0.000 2.322 303 A HA 0.994 5.314 4.320 -0.000 0.000 0.327 303 A C 0.559 178.153 177.584 0.017 0.000 1.134 303 A CA 0.378 52.423 52.037 0.014 0.000 0.831 303 A CB 1.426 20.430 19.000 0.007 0.000 1.288 303 A HN 2.035 nan 8.150 nan 0.000 0.472 304 S N -0.061 115.644 115.700 0.008 0.000 2.654 304 S HA 0.705 5.175 4.470 -0.000 0.000 0.283 304 S C -0.531 174.053 174.600 -0.026 0.000 1.180 304 S CA -0.561 57.636 58.200 -0.006 0.000 1.021 304 S CB 1.137 64.331 63.200 -0.010 0.000 1.018 304 S HN 1.111 nan 8.310 nan 0.000 0.532 305 L N 1.067 122.255 121.223 -0.059 0.000 2.331 305 L HA 0.695 5.034 4.340 -0.000 0.000 0.275 305 L C -0.528 176.268 176.870 -0.123 0.000 1.022 305 L CA 0.108 54.877 54.840 -0.118 0.000 0.812 305 L CB 2.049 43.978 42.059 -0.217 0.000 1.257 305 L HN 0.884 nan 8.230 nan 0.000 0.435 306 T N 5.276 119.750 114.554 -0.133 0.000 2.809 306 T HA 0.575 4.925 4.350 -0.000 0.000 0.284 306 T C -0.222 174.373 174.700 -0.174 0.000 0.992 306 T CA -0.345 61.679 62.100 -0.125 0.000 0.957 306 T CB 0.717 69.536 68.868 -0.081 0.000 0.942 306 T HN 0.432 nan 8.240 nan 0.000 0.439 307 L N 2.564 123.671 121.223 -0.193 0.000 2.416 307 L HA 0.775 5.115 4.340 -0.000 0.000 0.263 307 L C 0.330 177.021 176.870 -0.298 0.000 1.065 307 L CA -1.206 53.488 54.840 -0.244 0.000 0.798 307 L CB 1.075 43.015 42.059 -0.197 0.000 1.267 307 L HN 0.437 nan 8.230 nan 0.000 0.467 308 R N 0.542 120.745 120.500 -0.495 0.000 2.535 308 R HA 0.376 4.716 4.340 -0.000 0.000 0.274 308 R C -1.337 174.635 176.300 -0.547 0.000 1.090 308 R CA -0.708 55.061 56.100 -0.551 0.000 0.930 308 R CB 1.618 31.516 30.300 -0.670 0.000 1.223 308 R HN 0.615 nan 8.270 nan 0.000 0.441 309 R N 3.317 123.672 120.500 -0.242 0.000 2.443 309 R HA 0.274 4.614 4.340 -0.000 0.000 0.287 309 R C 0.317 176.604 176.300 -0.021 0.000 1.425 309 R CA 0.717 56.754 56.100 -0.104 0.000 1.300 309 R CB 0.950 31.204 30.300 -0.077 0.000 1.129 309 R HN 0.981 nan 8.270 nan 0.000 0.577 310 G N 2.546 111.396 108.800 0.083 0.000 5.218 310 G HA2 -0.477 3.483 3.960 -0.000 0.000 0.342 310 G HA3 -0.477 3.483 3.960 -0.000 0.000 0.342 310 G C 0.706 175.656 174.900 0.083 0.000 1.391 310 G CA 0.950 46.122 45.100 0.120 0.000 1.096 310 G HN 0.535 nan 8.290 nan 0.000 0.831 311 Q N 0.935 120.754 119.800 0.031 0.000 2.442 311 Q HA 0.240 4.580 4.340 -0.000 0.000 0.228 311 Q C 1.129 177.120 176.000 -0.014 0.000 0.902 311 Q CA 1.009 56.823 55.803 0.018 0.000 0.933 311 Q CB -0.100 28.647 28.738 0.015 0.000 1.071 311 Q HN 0.642 nan 8.270 nan 0.000 0.562 312 E N 1.165 121.345 120.200 -0.034 0.000 2.438 312 E HA 0.069 4.419 4.350 -0.000 0.000 0.261 312 E C -0.279 176.273 176.600 -0.080 0.000 1.103 312 E CA 0.472 56.840 56.400 -0.052 0.000 0.959 312 E CB 0.459 30.124 29.700 -0.057 0.000 0.958 312 E HN 0.199 nan 8.360 nan 0.000 0.447 313 R N 0.527 120.984 120.500 -0.071 0.000 2.836 313 R HA 0.604 4.944 4.340 -0.000 0.000 0.269 313 R C -0.327 175.929 176.300 -0.074 0.000 1.010 313 R CA -0.834 55.213 56.100 -0.088 0.000 0.930 313 R CB 2.036 32.295 30.300 -0.068 0.000 1.218 313 R HN 0.316 nan 8.270 nan 0.000 0.473 314 R N 0.837 121.287 120.500 -0.082 0.000 2.515 314 R HA 0.234 4.573 4.340 -0.000 0.000 0.278 314 R C -1.066 175.193 176.300 -0.068 0.000 1.107 314 R CA -0.787 55.275 56.100 -0.064 0.000 0.945 314 R CB 2.582 32.846 30.300 -0.061 0.000 1.219 314 R HN 0.488 nan 8.270 nan 0.000 0.434 315 R N 4.544 125.015 120.500 -0.049 0.000 2.528 315 R HA 0.640 4.980 4.340 -0.000 0.000 0.271 315 R C -0.618 175.660 176.300 -0.037 0.000 1.056 315 R CA -0.279 55.793 56.100 -0.046 0.000 1.117 315 R CB 1.144 31.426 30.300 -0.031 0.000 1.085 315 R HN 0.741 nan 8.270 nan 0.000 0.530 316 M N 1.214 120.793 119.600 -0.035 0.000 2.605 316 M HA 0.409 4.889 4.480 -0.000 0.000 0.281 316 M C -2.986 173.311 176.300 -0.005 0.000 1.166 316 M CA -2.097 53.196 55.300 -0.012 0.000 0.875 316 M CB 2.554 35.154 32.600 -0.000 0.000 1.732 316 M HN 0.327 nan 8.290 nan 0.000 0.504 317 P HA 0.135 nan 4.420 nan 0.000 0.271 317 P C 0.683 178.014 177.300 0.051 0.000 1.220 317 P CA -0.404 62.715 63.100 0.032 0.000 0.768 317 P CB 0.557 32.281 31.700 0.041 0.000 0.848 318 L N 4.851 126.109 121.223 0.059 0.000 2.030 318 L HA -0.304 4.036 4.340 -0.000 0.000 0.222 318 L C 2.208 179.185 176.870 0.178 0.000 1.082 318 L CA 2.178 57.073 54.840 0.091 0.000 0.785 318 L CB -1.144 41.001 42.059 0.143 0.000 0.895 318 L HN 0.497 nan 8.230 nan 0.000 0.439 319 E N -0.647 119.696 120.200 0.239 0.000 2.208 319 E HA -0.311 4.039 4.350 -0.000 0.000 0.202 319 E C 1.410 178.166 176.600 0.260 0.000 1.014 319 E CA 2.197 58.789 56.400 0.321 0.000 0.819 319 E CB -1.142 28.684 29.700 0.211 0.000 0.735 319 E HN 0.704 nan 8.360 nan 0.000 0.469 320 D N -0.347 120.139 120.400 0.143 0.000 2.349 320 D HA 0.021 4.661 4.640 -0.000 0.000 0.224 320 D C 1.120 177.461 176.300 0.067 0.000 1.029 320 D CA 0.107 54.165 54.000 0.096 0.000 0.879 320 D CB -0.272 40.569 40.800 0.068 0.000 0.906 320 D HN 0.139 nan 8.370 nan 0.000 0.528 321 F N 0.596 120.415 119.950 -0.218 0.000 2.293 321 F HA 0.161 4.688 4.527 -0.000 0.000 0.297 321 F C 0.042 175.607 175.800 -0.391 0.000 1.089 321 F CA 0.087 57.834 58.000 -0.421 0.000 1.377 321 F CB -0.076 38.473 39.000 -0.750 0.000 1.051 321 F HN -0.223 nan 8.300 nan 0.000 0.511 322 F N 1.889 121.798 119.950 -0.067 0.000 2.368 322 F HA 0.239 4.766 4.527 -0.000 0.000 0.362 322 F C 0.912 176.656 175.800 -0.092 0.000 1.137 322 F CA -0.490 57.414 58.000 -0.159 0.000 1.161 322 F CB 0.344 39.334 39.000 -0.017 0.000 1.265 322 F HN -0.151 nan 8.300 nan 0.000 0.530 323 L N 1.188 122.403 121.223 -0.013 0.000 2.056 323 L HA 0.199 4.539 4.340 -0.000 0.000 0.202 323 L C 0.549 177.448 176.870 0.047 0.000 1.086 323 L CA 0.847 55.692 54.840 0.008 0.000 0.758 323 L CB -0.195 41.840 42.059 -0.040 0.000 0.912 323 L HN 0.450 nan 8.230 nan 0.000 0.446 324 E N -1.890 118.330 120.200 0.033 0.000 2.445 324 E HA 0.231 4.581 4.350 -0.000 0.000 0.273 324 E C -1.590 175.056 176.600 0.077 0.000 0.961 324 E CA -0.946 55.496 56.400 0.070 0.000 0.807 324 E CB 1.571 31.308 29.700 0.062 0.000 1.362 324 E HN -0.016 nan 8.360 nan 0.000 0.453 325 Y N 1.849 122.161 120.300 0.021 0.000 2.810 325 Y HA -0.130 4.419 4.550 -0.000 0.000 0.332 325 Y C 0.834 176.739 175.900 0.008 0.000 1.243 325 Y CA 0.993 59.102 58.100 0.015 0.000 1.537 325 Y CB 0.188 38.652 38.460 0.007 0.000 1.265 325 Y HN 0.562 nan 8.280 nan 0.000 0.572 326 R N 1.506 121.545 120.500 -0.767 0.000 3.951 326 R HA -0.217 4.123 4.340 -0.000 0.000 0.352 326 R C -0.976 175.200 176.300 -0.206 0.000 1.178 326 R CA 1.102 56.910 56.100 -0.488 0.000 0.949 326 R CB -1.161 28.944 30.300 -0.325 0.000 1.452 326 R HN 0.472 nan 8.270 nan 0.000 0.540 327 K N 1.097 121.403 120.400 -0.157 0.000 2.637 327 K HA 0.377 4.697 4.320 -0.000 0.000 0.248 327 K C -1.218 175.281 176.600 -0.169 0.000 0.971 327 K CA -0.395 55.824 56.287 -0.114 0.000 0.858 327 K CB 1.486 33.954 32.500 -0.054 0.000 1.170 327 K HN 0.011 nan 8.250 nan 0.000 0.443 328 Q N 0.816 120.462 119.800 -0.257 0.000 2.433 328 Q HA 0.350 4.690 4.340 -0.000 0.000 0.279 328 Q C -1.227 174.552 176.000 -0.367 0.000 1.105 328 Q CA -0.779 54.695 55.803 -0.548 0.000 0.815 328 Q CB 1.700 29.799 28.738 -1.064 0.000 1.403 328 Q HN 0.392 nan 8.270 nan 0.000 0.435 329 D N 1.395 121.561 120.400 -0.391 0.000 2.545 329 D HA 0.069 4.709 4.640 -0.000 0.000 0.227 329 D C -0.923 175.471 176.300 0.155 0.000 1.150 329 D CA 0.178 54.149 54.000 -0.048 0.000 1.046 329 D CB -0.010 40.816 40.800 0.043 0.000 1.098 329 D HN 0.241 nan 8.370 nan 0.000 0.502 330 R N 2.691 123.253 120.500 0.103 0.000 2.473 330 R HA 0.273 4.613 4.340 -0.000 0.000 0.303 330 R C -0.256 176.102 176.300 0.095 0.000 1.002 330 R CA -0.808 55.406 56.100 0.189 0.000 0.884 330 R CB 0.784 31.240 30.300 0.260 0.000 1.173 330 R HN 0.085 nan 8.270 nan 0.000 0.464 331 R N 3.562 124.103 120.500 0.068 0.000 2.641 331 R HA 0.214 4.554 4.340 -0.000 0.000 0.269 331 R C -2.306 173.996 176.300 0.005 0.000 1.074 331 R CA -2.045 54.066 56.100 0.019 0.000 1.133 331 R CB 0.104 30.400 30.300 -0.006 0.000 1.029 331 R HN 0.445 nan 8.270 nan 0.000 0.488 332 P HA -0.001 nan 4.420 nan 0.000 0.264 332 P C 0.638 177.820 177.300 -0.196 0.000 1.193 332 P CA 0.864 63.906 63.100 -0.096 0.000 0.763 332 P CB 0.367 32.015 31.700 -0.087 0.000 0.810 333 G N 1.725 110.256 108.800 -0.447 0.000 2.162 333 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 333 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 333 G C 0.075 174.834 174.900 -0.234 0.000 0.976 333 G CA 0.043 44.753 45.100 -0.651 0.000 0.655 333 G HN 0.620 nan 8.290 nan 0.000 0.533 334 E N 0.007 120.198 120.200 -0.015 0.000 2.175 334 E HA 0.665 5.014 4.350 -0.000 0.000 0.278 334 E C 0.025 176.870 176.600 0.408 0.000 0.969 334 E CA -1.231 55.239 56.400 0.117 0.000 0.796 334 E CB 0.525 30.236 29.700 0.019 0.000 1.104 334 E HN 0.505 nan 8.360 nan 0.000 0.395 335 F N 1.495 121.611 119.950 0.276 0.000 2.588 335 F HA 0.579 5.106 4.527 -0.000 0.000 0.314 335 F C -0.893 174.937 175.800 0.050 0.000 1.069 335 F CA -1.446 56.672 58.000 0.196 0.000 0.931 335 F CB 0.372 39.471 39.000 0.165 0.000 1.260 335 F HN 0.056 nan 8.300 nan 0.000 0.465 336 V N 1.507 121.519 119.914 0.163 0.000 2.763 336 V HA 0.088 4.208 4.120 -0.000 0.000 0.306 336 V C 0.636 176.838 176.094 0.181 0.000 1.059 336 V CA 0.636 62.937 62.300 0.001 0.000 1.138 336 V CB 1.048 32.832 31.823 -0.065 0.000 0.940 336 V HN 1.088 nan 8.190 nan 0.000 0.489 337 E N 1.513 121.743 120.200 0.050 0.000 2.614 337 E HA 0.136 4.485 4.350 -0.000 0.000 0.201 337 E C 0.061 176.687 176.600 0.043 0.000 0.889 337 E CA 0.282 56.762 56.400 0.134 0.000 1.564 337 E CB 1.226 30.978 29.700 0.087 0.000 1.623 337 E HN 0.743 nan 8.360 nan 0.000 0.898 338 S N 0.342 116.031 115.700 -0.019 0.000 2.579 338 S HA 0.609 5.079 4.470 -0.000 0.000 0.272 338 S C -0.722 173.851 174.600 -0.044 0.000 1.141 338 S CA -0.518 57.668 58.200 -0.024 0.000 0.843 338 S CB 2.150 65.338 63.200 -0.021 0.000 1.122 338 S HN 0.254 nan 8.310 nan 0.000 0.468 339 V N -1.400 118.500 119.914 -0.023 0.000 3.040 339 V HA 0.948 5.068 4.120 -0.000 0.000 0.312 339 V C -0.948 175.154 176.094 0.013 0.000 1.115 339 V CA -0.843 61.448 62.300 -0.016 0.000 0.998 339 V CB 1.704 33.523 31.823 -0.007 0.000 1.042 339 V HN 0.962 nan 8.190 nan 0.000 0.433 340 T N 3.357 117.923 114.554 0.021 0.000 2.930 340 T HA 0.651 5.001 4.350 -0.000 0.000 0.313 340 T C -0.520 174.216 174.700 0.061 0.000 1.019 340 T CA -0.353 61.776 62.100 0.048 0.000 1.004 340 T CB 0.696 69.579 68.868 0.026 0.000 0.987 340 T HN 0.703 nan 8.240 nan 0.000 0.456 341 L N 3.654 124.945 121.223 0.112 0.000 2.334 341 L HA 0.552 4.892 4.340 -0.000 0.000 0.277 341 L C -2.166 174.795 176.870 0.151 0.000 1.075 341 L CA -2.645 52.253 54.840 0.096 0.000 0.804 341 L CB 0.476 42.572 42.059 0.063 0.000 1.174 341 L HN 0.263 nan 8.230 nan 0.000 0.438 342 P HA 0.055 nan 4.420 nan 0.000 0.271 342 P C -0.073 177.366 177.300 0.231 0.000 1.216 342 P CA -0.364 62.806 63.100 0.116 0.000 0.771 342 P CB 0.793 32.546 31.700 0.089 0.000 0.864 343 K N 0.294 120.738 120.400 0.075 0.000 2.242 343 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 343 K C 1.039 177.704 176.600 0.108 0.000 1.045 343 K CA 1.391 57.705 56.287 0.045 0.000 0.930 343 K CB -0.169 32.236 32.500 -0.157 0.000 0.726 343 K HN 0.433 nan 8.250 nan 0.000 0.462 344 S N -2.246 113.512 115.700 0.097 0.000 2.579 344 S HA 0.612 5.082 4.470 -0.000 0.000 0.272 344 S C -1.878 172.814 174.600 0.154 0.000 1.141 344 S CA -0.305 57.900 58.200 0.010 0.000 0.843 344 S CB 2.119 65.288 63.200 -0.051 0.000 1.122 344 S HN 0.150 nan 8.310 nan 0.000 0.468 345 A N 3.535 126.443 122.820 0.146 0.000 3.411 345 A HA 0.517 4.837 4.320 -0.000 0.000 0.238 345 A C -2.625 175.009 177.584 0.083 0.000 1.140 345 A CA -0.661 51.465 52.037 0.149 0.000 0.980 345 A CB 0.190 19.326 19.000 0.225 0.000 1.371 345 A HN 0.532 nan 8.150 nan 0.000 0.700 346 P HA -0.041 nan 4.420 nan 0.000 0.225 346 P C 1.520 178.829 177.300 0.015 0.000 1.148 346 P CA 1.763 64.862 63.100 -0.001 0.000 0.779 346 P CB 0.233 31.918 31.700 -0.026 0.000 0.780 347 G N -0.888 107.933 108.800 0.034 0.000 2.848 347 G HA2 0.011 3.970 3.960 -0.000 0.000 0.208 347 G HA3 0.011 3.970 3.960 -0.000 0.000 0.208 347 G C 0.228 175.223 174.900 0.158 0.000 1.152 347 G CA -0.117 45.025 45.100 0.071 0.000 0.789 347 G HN 0.224 nan 8.290 nan 0.000 0.531 348 L N 1.545 122.831 121.223 0.105 0.000 2.319 348 L HA 0.548 4.888 4.340 -0.000 0.000 0.280 348 L C -0.385 176.532 176.870 0.078 0.000 1.099 348 L CA -0.470 54.426 54.840 0.094 0.000 0.828 348 L CB 0.705 42.800 42.059 0.060 0.000 1.150 348 L HN -0.089 nan 8.230 nan 0.000 0.442 349 R N 3.610 124.159 120.500 0.083 0.000 2.750 349 R HA 0.592 4.932 4.340 -0.000 0.000 0.281 349 R C -1.430 174.675 176.300 -0.325 0.000 0.972 349 R CA -0.550 55.484 56.100 -0.109 0.000 0.912 349 R CB 1.563 31.796 30.300 -0.112 0.000 1.187 349 R HN 0.599 nan 8.270 nan 0.000 0.464 350 C N 2.377 121.462 119.300 -0.359 0.000 2.396 350 C HA 0.582 5.042 4.460 -0.000 0.000 0.321 350 C C -0.912 173.977 174.990 -0.168 0.000 1.233 350 C CA -0.767 58.092 59.018 -0.265 0.000 1.440 350 C CB 0.221 27.919 27.740 -0.071 0.000 2.110 350 C HN 0.715 nan 8.230 nan 0.000 0.473 351 Y N 1.729 122.066 120.300 0.061 0.000 2.326 351 Y HA 0.462 5.012 4.550 -0.000 0.000 0.329 351 Y C 0.132 176.078 175.900 0.077 0.000 0.973 351 Y CA -0.745 57.403 58.100 0.080 0.000 1.162 351 Y CB 1.261 39.777 38.460 0.093 0.000 1.147 351 Y HN 0.550 nan 8.280 nan 0.000 0.456 352 K N 4.092 124.645 120.400 0.255 0.000 2.235 352 K HA 0.593 4.913 4.320 -0.000 0.000 0.266 352 K C -1.875 174.822 176.600 0.162 0.000 0.980 352 K CA -0.777 55.614 56.287 0.175 0.000 0.849 352 K CB 1.132 33.725 32.500 0.156 0.000 1.098 352 K HN 0.641 nan 8.250 nan 0.000 0.445 353 L N 3.808 125.095 121.223 0.107 0.000 2.356 353 L HA 0.531 4.871 4.340 -0.000 0.000 0.277 353 L C -1.361 175.534 176.870 0.042 0.000 0.996 353 L CA 0.195 55.076 54.840 0.068 0.000 0.822 353 L CB 1.778 43.860 42.059 0.038 0.000 1.256 353 L HN 0.874 nan 8.230 nan 0.000 0.413 354 S N 2.716 118.417 115.700 0.002 0.000 2.656 354 S HA 0.519 4.989 4.470 -0.000 0.000 0.273 354 S C 0.332 174.876 174.600 -0.093 0.000 1.168 354 S CA -0.966 57.220 58.200 -0.023 0.000 0.817 354 S CB 1.527 64.715 63.200 -0.020 0.000 1.146 354 S HN 0.548 nan 8.310 nan 0.000 0.475 355 K N 0.235 120.583 120.400 -0.086 0.000 1.985 355 K HA 0.016 4.336 4.320 -0.000 0.000 0.210 355 K C 0.953 177.434 176.600 -0.199 0.000 1.047 355 K CA 1.019 57.232 56.287 -0.124 0.000 0.932 355 K CB -0.104 32.346 32.500 -0.084 0.000 0.716 355 K HN 0.516 nan 8.250 nan 0.000 0.439 356 R N 0.046 120.454 120.500 -0.154 0.000 2.540 356 R HA 0.142 4.481 4.340 -0.000 0.000 0.287 356 R C 0.779 176.988 176.300 -0.152 0.000 0.980 356 R CA -0.299 55.709 56.100 -0.153 0.000 0.966 356 R CB 0.661 30.935 30.300 -0.044 0.000 1.106 356 R HN -0.072 nan 8.270 nan 0.000 0.480 357 F N 0.796 120.754 119.950 0.013 0.000 2.014 357 F HA -0.168 4.359 4.527 -0.000 0.000 0.295 357 F C 0.828 176.636 175.800 0.015 0.000 1.145 357 F CA 1.117 59.128 58.000 0.018 0.000 1.178 357 F CB 0.002 39.011 39.000 0.015 0.000 0.972 357 F HN 0.494 nan 8.300 nan 0.000 0.476 358 D N 0.240 120.774 120.400 0.222 0.000 2.313 358 D HA 0.150 4.790 4.640 -0.000 0.000 0.247 358 D C 0.119 176.458 176.300 0.066 0.000 1.094 358 D CA -0.141 53.931 54.000 0.120 0.000 0.925 358 D CB 0.655 41.505 40.800 0.083 0.000 1.188 358 D HN 0.051 nan 8.370 nan 0.000 0.430 359 Q N 0.585 120.412 119.800 0.044 0.000 2.439 359 Q HA -0.236 4.104 4.340 -0.000 0.000 0.325 359 Q C -1.464 174.536 176.000 0.000 0.000 1.372 359 Q CA 0.789 56.600 55.803 0.013 0.000 0.909 359 Q CB -0.932 27.816 28.738 0.016 0.000 1.167 359 Q HN 0.438 nan 8.270 nan 0.000 0.418 360 D N -0.297 120.100 120.400 -0.005 0.000 2.533 360 D HA 0.625 5.265 4.640 -0.000 0.000 0.247 360 D C -0.374 175.903 176.300 -0.039 0.000 1.056 360 D CA -0.378 53.612 54.000 -0.017 0.000 1.054 360 D CB 0.888 41.681 40.800 -0.012 0.000 1.400 360 D HN 0.374 nan 8.370 nan 0.000 0.533 361 I N -0.236 120.311 120.570 -0.037 0.000 2.420 361 I HA 0.404 4.574 4.170 -0.000 0.000 0.282 361 I C -0.027 176.076 176.117 -0.023 0.000 1.019 361 I CA -0.834 60.437 61.300 -0.048 0.000 1.130 361 I CB 1.280 39.247 38.000 -0.056 0.000 1.262 361 I HN 0.224 nan 8.210 nan 0.000 0.454 362 S N 4.121 119.813 115.700 -0.012 0.000 2.953 362 S HA 0.035 4.505 4.470 -0.000 0.000 0.348 362 S C 1.136 175.738 174.600 0.004 0.000 1.215 362 S CA 0.116 58.322 58.200 0.010 0.000 1.019 362 S CB 0.953 64.171 63.200 0.029 0.000 0.726 362 S HN 0.929 nan 8.310 nan 0.000 0.503 363 A N 5.040 127.867 122.820 0.012 0.000 1.824 363 A HA 0.282 4.602 4.320 -0.000 0.000 0.215 363 A C 0.951 178.519 177.584 -0.026 0.000 1.244 363 A CA 0.974 53.014 52.037 0.005 0.000 0.604 363 A CB -0.828 18.201 19.000 0.048 0.000 0.900 363 A HN 0.885 nan 8.150 nan 0.000 0.455 364 V N -1.424 118.467 119.914 -0.038 0.000 2.785 364 V HA 0.440 4.560 4.120 -0.000 0.000 0.300 364 V C -0.042 176.082 176.094 0.050 0.000 1.062 364 V CA -0.454 61.821 62.300 -0.042 0.000 1.029 364 V CB 0.894 32.651 31.823 -0.109 0.000 1.024 364 V HN 0.627 nan 8.190 nan 0.000 0.477 365 C N 3.511 122.884 119.300 0.122 0.000 2.781 365 C HA 0.721 5.180 4.460 -0.000 0.000 0.348 365 C C 0.341 175.427 174.990 0.159 0.000 1.051 365 C CA -0.273 58.828 59.018 0.137 0.000 1.347 365 C CB -0.342 27.445 27.740 0.080 0.000 1.846 365 C HN 1.154 nan 8.230 nan 0.000 0.473 366 G N 4.346 113.238 108.800 0.153 0.000 2.347 366 G HA2 0.554 4.514 3.960 -0.000 0.000 0.314 366 G HA3 0.554 4.514 3.960 -0.000 0.000 0.314 366 G C -0.386 174.338 174.900 -0.293 0.000 1.126 366 G CA -0.139 44.851 45.100 -0.184 0.000 0.929 366 G HN 0.921 nan 8.290 nan 0.000 0.441 367 C N 3.145 122.178 119.300 -0.445 0.000 2.281 367 C HA 0.658 5.118 4.460 -0.000 0.000 0.325 367 C C -0.165 174.604 174.990 -0.369 0.000 1.282 367 C CA -0.584 58.231 59.018 -0.338 0.000 1.640 367 C CB -0.243 27.367 27.740 -0.216 0.000 2.288 367 C HN 0.585 nan 8.230 nan 0.000 0.507 368 L N 4.269 125.290 121.223 -0.338 0.000 2.385 368 L HA 0.571 4.911 4.340 -0.000 0.000 0.273 368 L C -0.318 176.370 176.870 -0.302 0.000 0.990 368 L CA 0.054 54.630 54.840 -0.440 0.000 0.821 368 L CB 1.449 43.031 42.059 -0.795 0.000 1.279 368 L HN 0.610 nan 8.230 nan 0.000 0.412 369 N N 3.440 121.990 118.700 -0.250 0.000 2.533 369 N HA 0.582 5.322 4.740 -0.000 0.000 0.289 369 N C -1.920 173.550 175.510 -0.066 0.000 1.103 369 N CA -0.272 52.741 53.050 -0.062 0.000 0.877 369 N CB 1.116 39.580 38.487 -0.038 0.000 1.419 369 N HN 0.471 nan 8.380 nan 0.000 0.517 370 L N 1.870 123.098 121.223 0.008 0.000 2.362 370 L HA 0.615 4.955 4.340 -0.000 0.000 0.271 370 L C -0.088 176.748 176.870 -0.057 0.000 1.002 370 L CA -0.850 53.965 54.840 -0.040 0.000 0.818 370 L CB 2.219 44.243 42.059 -0.058 0.000 1.298 370 L HN 0.436 nan 8.230 nan 0.000 0.420 371 T N 2.994 117.509 114.554 -0.065 0.000 2.867 371 T HA 0.612 4.962 4.350 -0.000 0.000 0.282 371 T C -0.246 174.401 174.700 -0.089 0.000 1.000 371 T CA -0.529 61.533 62.100 -0.065 0.000 1.042 371 T CB 1.647 70.492 68.868 -0.039 0.000 0.973 371 T HN 0.289 nan 8.240 nan 0.000 0.465 372 L N 2.620 123.788 121.223 -0.092 0.000 2.372 372 L HA 0.474 4.814 4.340 -0.000 0.000 0.274 372 L C -0.218 176.625 176.870 -0.045 0.000 0.988 372 L CA -1.134 53.652 54.840 -0.089 0.000 0.833 372 L CB 1.956 43.928 42.059 -0.145 0.000 1.236 372 L HN 0.442 nan 8.230 nan 0.000 0.410 373 K N 2.018 122.403 120.400 -0.025 0.000 2.219 373 K HA 0.418 4.738 4.320 -0.000 0.000 0.280 373 K C 1.002 177.602 176.600 -0.001 0.000 1.104 373 K CA 0.748 57.028 56.287 -0.011 0.000 0.925 373 K CB 0.428 32.924 32.500 -0.006 0.000 1.261 373 K HN 0.720 nan 8.250 nan 0.000 0.445 374 G N 2.313 111.112 108.800 -0.002 0.000 2.693 374 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.240 374 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.240 374 G C 0.801 175.715 174.900 0.024 0.000 1.102 374 G CA 1.454 46.559 45.100 0.009 0.000 0.694 374 G HN 1.012 nan 8.290 nan 0.000 0.531 375 S N -2.136 113.584 115.700 0.034 0.000 1.707 375 S HA 0.133 4.603 4.470 -0.000 0.000 0.180 375 S C 0.301 174.953 174.600 0.087 0.000 0.716 375 S CA 0.938 59.180 58.200 0.070 0.000 1.700 375 S CB -0.165 63.073 63.200 0.063 0.000 1.074 375 S HN 0.561 nan 8.310 nan 0.000 0.418 376 K N 1.450 121.881 120.400 0.052 0.000 2.143 376 K HA 0.483 4.803 4.320 -0.000 0.000 0.272 376 K C -0.733 175.888 176.600 0.034 0.000 1.001 376 K CA -0.456 55.860 56.287 0.049 0.000 0.915 376 K CB 1.299 33.816 32.500 0.028 0.000 1.047 376 K HN 0.335 nan 8.250 nan 0.000 0.458 377 I N 3.747 124.345 120.570 0.045 0.000 2.406 377 I HA -0.067 4.103 4.170 -0.000 0.000 0.293 377 I C 1.540 177.654 176.117 -0.005 0.000 1.101 377 I CA 0.227 61.542 61.300 0.024 0.000 1.334 377 I CB 0.260 38.296 38.000 0.061 0.000 1.421 377 I HN 0.538 nan 8.210 nan 0.000 0.513 378 E N 3.871 124.059 120.200 -0.021 0.000 3.381 378 E HA 0.083 4.433 4.350 -0.000 0.000 0.509 378 E C 0.327 176.913 176.600 -0.024 0.000 0.319 378 E CA 0.451 56.839 56.400 -0.021 0.000 3.013 378 E CB 0.048 29.734 29.700 -0.024 0.000 2.197 378 E HN 0.467 nan 8.360 nan 0.000 0.410 379 T N 0.778 115.317 114.554 -0.025 0.000 2.913 379 T HA 0.422 4.772 4.350 -0.000 0.000 0.297 379 T C -0.232 174.450 174.700 -0.031 0.000 1.029 379 T CA -0.289 61.797 62.100 -0.023 0.000 1.104 379 T CB 1.018 69.876 68.868 -0.017 0.000 0.964 379 T HN 0.378 nan 8.240 nan 0.000 0.532 380 A N 3.454 126.257 122.820 -0.029 0.000 2.702 380 A HA 0.501 4.821 4.320 -0.000 0.000 0.305 380 A C -0.017 177.550 177.584 -0.028 0.000 1.213 380 A CA -0.778 51.236 52.037 -0.038 0.000 0.745 380 A CB 0.580 19.551 19.000 -0.048 0.000 1.161 380 A HN 0.717 nan 8.150 nan 0.000 0.445 381 R N 1.623 122.099 120.500 -0.040 0.000 2.207 381 R HA 0.614 4.954 4.340 -0.000 0.000 0.334 381 R C -1.368 174.886 176.300 -0.076 0.000 1.013 381 R CA -0.178 55.901 56.100 -0.036 0.000 0.858 381 R CB 0.999 31.281 30.300 -0.029 0.000 1.094 381 R HN 0.635 nan 8.270 nan 0.000 0.457 382 I N 2.567 123.110 120.570 -0.044 0.000 2.540 382 I HA 0.301 4.471 4.170 -0.000 0.000 0.280 382 I C -0.640 175.430 176.117 -0.079 0.000 1.083 382 I CA -0.213 61.032 61.300 -0.091 0.000 1.080 382 I CB 1.971 40.009 38.000 0.063 0.000 1.205 382 I HN 0.582 nan 8.210 nan 0.000 0.459 383 A N 5.743 128.434 122.820 -0.214 0.000 2.356 383 A HA 0.938 5.257 4.320 -0.000 0.000 0.323 383 A C -1.328 176.023 177.584 -0.389 0.000 1.119 383 A CA -0.366 51.595 52.037 -0.128 0.000 0.790 383 A CB 1.020 19.999 19.000 -0.036 0.000 1.273 383 A HN 0.471 nan 8.150 nan 0.000 0.452 384 F N -0.017 119.956 119.950 0.039 0.000 2.563 384 F HA 0.630 5.157 4.527 -0.000 0.000 0.316 384 F C 0.866 176.602 175.800 -0.107 0.000 1.076 384 F CA -0.285 57.663 58.000 -0.085 0.000 0.921 384 F CB 2.684 41.510 39.000 -0.289 0.000 1.209 384 F HN 0.763 nan 8.300 nan 0.000 0.462 385 G N -0.281 108.583 108.800 0.105 0.000 2.441 385 G HA2 0.461 4.421 3.960 -0.000 0.000 0.334 385 G HA3 0.461 4.421 3.960 -0.000 0.000 0.334 385 G C 0.564 175.449 174.900 -0.025 0.000 1.161 385 G CA -0.351 44.760 45.100 0.018 0.000 0.935 385 G HN 1.274 nan 8.290 nan 0.000 0.488 386 G N 0.338 109.107 108.800 -0.051 0.000 2.180 386 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.263 386 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.263 386 G C 0.954 175.761 174.900 -0.154 0.000 0.989 386 G CA 0.932 45.986 45.100 -0.077 0.000 0.692 386 G HN 0.502 nan 8.290 nan 0.000 0.526 387 M N -0.505 118.947 119.600 -0.246 0.000 2.313 387 M HA 0.613 5.093 4.480 -0.000 0.000 0.273 387 M C 0.782 176.973 176.300 -0.181 0.000 1.049 387 M CA 0.824 55.863 55.300 -0.435 0.000 1.004 387 M CB 0.078 31.968 32.600 -1.183 0.000 1.461 387 M HN 1.160 nan 8.290 nan 0.000 0.514 388 A N -1.234 121.563 122.820 -0.039 0.000 2.583 388 A HA 0.623 4.943 4.320 -0.000 0.000 0.292 388 A C 0.665 178.289 177.584 0.067 0.000 1.045 388 A CA -0.195 51.892 52.037 0.084 0.000 0.672 388 A CB -0.292 18.842 19.000 0.224 0.000 1.283 388 A HN 0.256 nan 8.150 nan 0.000 0.419 389 G N -0.728 108.125 108.800 0.089 0.000 2.843 389 G HA2 0.406 4.366 3.960 -0.000 0.000 0.205 389 G HA3 0.406 4.366 3.960 -0.000 0.000 0.205 389 G C 0.314 175.335 174.900 0.201 0.000 1.160 389 G CA 1.305 46.494 45.100 0.150 0.000 0.819 389 G HN 1.757 nan 8.290 nan 0.000 0.516 390 V N -0.406 119.573 119.914 0.109 0.000 3.167 390 V HA 0.536 4.656 4.120 -0.000 0.000 0.293 390 V C -2.621 173.473 176.094 0.001 0.000 1.379 390 V CA -1.902 60.425 62.300 0.044 0.000 1.019 390 V CB 3.198 35.086 31.823 0.107 0.000 1.115 390 V HN -0.012 nan 8.190 nan 0.000 0.442 391 P HA 0.465 nan 4.420 nan 0.000 0.293 391 P C -1.771 175.564 177.300 0.057 0.000 1.300 391 P CA -0.264 62.785 63.100 -0.086 0.000 0.792 391 P CB 0.907 32.440 31.700 -0.278 0.000 0.925 392 K N 2.346 122.855 120.400 0.183 0.000 2.522 392 K HA 0.601 4.921 4.320 -0.000 0.000 0.275 392 K C -0.684 176.103 176.600 0.313 0.000 1.006 392 K CA -1.190 55.246 56.287 0.249 0.000 0.890 392 K CB 1.824 34.488 32.500 0.274 0.000 1.475 392 K HN 0.207 nan 8.250 nan 0.000 0.441 393 R N 0.490 121.128 120.500 0.229 0.000 2.404 393 R HA 0.433 4.773 4.340 -0.000 0.000 0.291 393 R C -0.241 176.184 176.300 0.209 0.000 1.025 393 R CA -0.607 55.616 56.100 0.206 0.000 0.991 393 R CB 1.335 31.705 30.300 0.118 0.000 1.053 393 R HN 0.716 nan 8.270 nan 0.000 0.479 394 A N 2.389 125.377 122.820 0.280 0.000 3.077 394 A HA 0.295 4.615 4.320 -0.000 0.000 0.255 394 A C 1.504 179.170 177.584 0.136 0.000 1.728 394 A CA 0.232 52.400 52.037 0.219 0.000 1.383 394 A CB -0.647 18.643 19.000 0.484 0.000 1.097 394 A HN 0.948 nan 8.150 nan 0.000 0.634 395 A N 1.518 124.358 122.820 0.035 0.000 1.870 395 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 395 A C 2.472 180.078 177.584 0.036 0.000 1.224 395 A CA 2.464 54.518 52.037 0.028 0.000 0.650 395 A CB -1.061 17.938 19.000 -0.003 0.000 0.836 395 A HN 1.493 nan 8.150 nan 0.000 0.454 396 A N -2.287 120.545 122.820 0.021 0.000 2.019 396 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 396 A C 2.014 179.663 177.584 0.108 0.000 1.164 396 A CA 1.685 53.745 52.037 0.039 0.000 0.644 396 A CB -0.599 18.410 19.000 0.015 0.000 0.805 396 A HN 0.670 nan 8.150 nan 0.000 0.449 397 F N 0.644 120.590 119.950 -0.006 0.000 2.074 397 F HA -0.044 4.483 4.527 -0.000 0.000 0.293 397 F C 2.209 178.031 175.800 0.036 0.000 1.116 397 F CA 1.851 59.870 58.000 0.032 0.000 1.212 397 F CB -0.482 38.564 39.000 0.077 0.000 0.998 397 F HN 0.334 nan 8.300 nan 0.000 0.471 398 E N 0.354 120.593 120.200 0.065 0.000 2.065 398 E HA -0.313 4.037 4.350 -0.000 0.000 0.201 398 E C 2.330 178.876 176.600 -0.090 0.000 1.016 398 E CA 1.331 57.709 56.400 -0.037 0.000 0.818 398 E CB -0.627 29.095 29.700 0.037 0.000 0.749 398 E HN 0.477 nan 8.360 nan 0.000 0.453 399 A N 1.728 124.522 122.820 -0.042 0.000 1.863 399 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 399 A C 2.313 179.850 177.584 -0.078 0.000 1.233 399 A CA 2.229 54.240 52.037 -0.043 0.000 0.655 399 A CB -1.045 17.944 19.000 -0.018 0.000 0.839 399 A HN 0.338 nan 8.150 nan 0.000 0.454 400 A N -2.184 120.578 122.820 -0.097 0.000 2.247 400 A HA 0.323 4.643 4.320 -0.000 0.000 0.205 400 A C 1.539 179.008 177.584 -0.192 0.000 1.261 400 A CA 1.213 53.183 52.037 -0.112 0.000 0.853 400 A CB -0.436 18.524 19.000 -0.068 0.000 0.793 400 A HN 0.522 nan 8.150 nan 0.000 0.487 401 L N -1.696 119.397 121.223 -0.217 0.000 2.902 401 L HA 0.425 4.765 4.340 -0.000 0.000 0.254 401 L C 0.281 177.092 176.870 -0.099 0.000 1.115 401 L CA 0.208 54.916 54.840 -0.219 0.000 0.947 401 L CB 0.349 42.186 42.059 -0.369 0.000 1.369 401 L HN 0.277 nan 8.230 nan 0.000 0.538 402 I N 1.147 121.669 120.570 -0.080 0.000 2.505 402 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 402 I C 0.929 177.030 176.117 -0.026 0.000 1.104 402 I CA 0.766 62.040 61.300 -0.042 0.000 1.387 402 I CB -0.007 37.971 38.000 -0.036 0.000 1.404 402 I HN 0.357 nan 8.210 nan 0.000 0.528 403 G N 4.449 113.242 108.800 -0.011 0.000 2.392 403 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.215 403 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.215 403 G C -0.385 174.518 174.900 0.005 0.000 1.097 403 G CA -0.749 44.350 45.100 -0.002 0.000 0.840 403 G HN 0.488 nan 8.290 nan 0.000 0.492 404 Q N -0.180 119.631 119.800 0.018 0.000 2.456 404 Q HA 0.411 4.751 4.340 -0.000 0.000 0.283 404 Q C -0.907 175.132 176.000 0.065 0.000 1.084 404 Q CA -0.920 54.901 55.803 0.029 0.000 0.801 404 Q CB 1.513 30.260 28.738 0.014 0.000 1.434 404 Q HN 0.271 nan 8.270 nan 0.000 0.419 405 D N 1.101 121.540 120.400 0.064 0.000 2.414 405 D HA 0.055 4.695 4.640 -0.000 0.000 0.242 405 D C -0.427 175.964 176.300 0.151 0.000 1.129 405 D CA 0.216 54.273 54.000 0.095 0.000 0.885 405 D CB 0.447 41.283 40.800 0.060 0.000 1.198 405 D HN 0.304 nan 8.370 nan 0.000 0.437 406 F N 3.744 123.711 119.950 0.028 0.000 2.605 406 F HA 0.191 4.718 4.527 -0.000 0.000 0.352 406 F C 0.291 176.122 175.800 0.051 0.000 1.236 406 F CA -0.124 57.904 58.000 0.047 0.000 1.267 406 F CB -0.304 38.731 39.000 0.058 0.000 1.632 406 F HN 0.062 nan 8.300 nan 0.000 0.639 407 R N 1.726 122.121 120.500 -0.175 0.000 2.836 407 R HA 0.193 4.533 4.340 -0.000 0.000 0.269 407 R C 1.052 177.245 176.300 -0.179 0.000 1.010 407 R CA -0.823 55.157 56.100 -0.199 0.000 0.930 407 R CB 1.515 31.773 30.300 -0.070 0.000 1.218 407 R HN 0.373 nan 8.270 nan 0.000 0.473 408 E N 0.547 120.665 120.200 -0.137 0.000 2.204 408 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 408 E C 0.192 176.778 176.600 -0.023 0.000 0.989 408 E CA 1.246 57.598 56.400 -0.080 0.000 0.824 408 E CB 0.300 29.967 29.700 -0.054 0.000 0.756 408 E HN 0.440 nan 8.360 nan 0.000 0.477 409 D N -0.192 120.196 120.400 -0.020 0.000 2.117 409 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 409 D C 1.894 178.203 176.300 0.016 0.000 0.987 409 D CA 1.535 55.537 54.000 0.003 0.000 0.829 409 D CB -0.796 40.005 40.800 0.001 0.000 0.961 409 D HN 0.172 nan 8.370 nan 0.000 0.460 410 T N 2.140 116.697 114.554 0.004 0.000 2.555 410 T HA -0.153 4.197 4.350 -0.000 0.000 0.264 410 T C 2.085 176.808 174.700 0.038 0.000 1.083 410 T CA 0.825 62.931 62.100 0.010 0.000 1.179 410 T CB -0.373 68.495 68.868 -0.001 0.000 0.863 410 T HN 0.026 nan 8.240 nan 0.000 0.412 411 I N 2.568 123.172 120.570 0.056 0.000 2.087 411 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 411 I C 3.084 179.324 176.117 0.206 0.000 1.054 411 I CA 1.682 63.085 61.300 0.172 0.000 1.311 411 I CB -1.944 36.158 38.000 0.170 0.000 1.024 411 I HN 0.295 nan 8.210 nan 0.000 0.402 412 A N 1.202 124.091 122.820 0.116 0.000 1.870 412 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 412 A C 2.552 180.197 177.584 0.101 0.000 1.224 412 A CA 3.270 55.362 52.037 0.091 0.000 0.650 412 A CB -1.275 17.755 19.000 0.051 0.000 0.836 412 A HN 0.500 nan 8.150 nan 0.000 0.454 413 A N -1.125 121.744 122.820 0.081 0.000 2.024 413 A HA 0.188 4.508 4.320 -0.000 0.000 0.220 413 A C 2.215 179.862 177.584 0.106 0.000 1.164 413 A CA 2.156 54.237 52.037 0.072 0.000 0.643 413 A CB -0.699 18.328 19.000 0.046 0.000 0.806 413 A HN 1.330 nan 8.150 nan 0.000 0.451 414 A N -1.060 121.862 122.820 0.171 0.000 2.308 414 A HA 0.443 4.763 4.320 -0.000 0.000 0.217 414 A C 1.783 179.646 177.584 0.464 0.000 1.216 414 A CA 0.126 52.311 52.037 0.247 0.000 0.864 414 A CB -0.337 18.723 19.000 0.101 0.000 0.902 414 A HN 0.412 nan 8.150 nan 0.000 0.499 415 L N -0.040 121.384 121.223 0.335 0.000 2.012 415 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 415 L C -0.581 176.311 176.870 0.037 0.000 1.073 415 L CA 1.500 56.416 54.840 0.128 0.000 0.748 415 L CB -1.531 40.555 42.059 0.045 0.000 0.891 415 L HN 0.189 nan 8.230 nan 0.000 0.431 416 P HA -0.196 nan 4.420 nan 0.000 0.219 416 P C 1.770 179.094 177.300 0.039 0.000 1.144 416 P CA 1.319 64.439 63.100 0.033 0.000 0.806 416 P CB -0.008 31.717 31.700 0.041 0.000 0.771 417 L N -1.734 119.550 121.223 0.102 0.000 2.083 417 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 417 L C 2.382 179.276 176.870 0.041 0.000 1.083 417 L CA 1.214 56.122 54.840 0.113 0.000 0.752 417 L CB -0.958 41.251 42.059 0.250 0.000 0.899 417 L HN -0.051 nan 8.230 nan 0.000 0.433 418 L N -0.394 120.821 121.223 -0.014 0.000 2.043 418 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 418 L C 2.719 179.577 176.870 -0.019 0.000 1.075 418 L CA 1.370 56.176 54.840 -0.057 0.000 0.752 418 L CB -0.773 41.194 42.059 -0.153 0.000 0.891 418 L HN 0.283 nan 8.230 nan 0.000 0.432 419 A N -1.137 121.672 122.820 -0.019 0.000 2.121 419 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 419 A C 2.163 179.736 177.584 -0.017 0.000 1.154 419 A CA 1.399 53.433 52.037 -0.006 0.000 0.679 419 A CB -0.259 18.734 19.000 -0.011 0.000 0.795 419 A HN 0.430 nan 8.150 nan 0.000 0.458 420 Q N -0.570 119.207 119.800 -0.038 0.000 2.259 420 Q HA -0.021 4.319 4.340 -0.000 0.000 0.201 420 Q C 1.321 177.242 176.000 -0.131 0.000 0.938 420 Q CA 1.022 56.792 55.803 -0.055 0.000 0.872 420 Q CB 0.096 28.815 28.738 -0.032 0.000 0.971 420 Q HN 0.539 nan 8.270 nan 0.000 0.494 421 D N -0.619 119.638 120.400 -0.239 0.000 2.178 421 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 421 D C -0.236 175.587 176.300 -0.796 0.000 0.980 421 D CA 1.157 54.806 54.000 -0.585 0.000 0.842 421 D CB 0.282 40.563 40.800 -0.866 0.000 0.948 421 D HN 0.107 nan 8.370 nan 0.000 0.472 422 F N -1.451 118.471 119.950 -0.047 0.000 2.613 422 F HA 0.312 4.839 4.527 -0.000 0.000 0.314 422 F C 0.066 175.827 175.800 -0.066 0.000 1.075 422 F CA -0.935 57.025 58.000 -0.067 0.000 0.945 422 F CB 2.190 41.113 39.000 -0.129 0.000 1.310 422 F HN -0.534 nan 8.300 nan 0.000 0.467 423 T N 2.404 117.053 114.554 0.158 0.000 3.410 423 T HA 0.266 4.616 4.350 -0.000 0.000 0.328 423 T C -2.540 172.178 174.700 0.030 0.000 1.567 423 T CA -1.089 61.048 62.100 0.061 0.000 1.626 423 T CB 0.043 68.931 68.868 0.034 0.000 0.939 423 T HN 0.175 nan 8.240 nan 0.000 0.656 424 P HA 0.172 nan 4.420 nan 0.000 0.269 424 P C -0.178 177.098 177.300 -0.041 0.000 1.211 424 P CA -0.660 62.405 63.100 -0.058 0.000 0.781 424 P CB 0.841 32.471 31.700 -0.117 0.000 0.877 425 L N 0.940 122.133 121.223 -0.050 0.000 2.399 425 L HA 0.387 4.727 4.340 -0.000 0.000 0.265 425 L C 0.032 176.882 176.870 -0.033 0.000 1.089 425 L CA 0.094 54.909 54.840 -0.042 0.000 0.802 425 L CB 1.331 43.358 42.059 -0.053 0.000 1.180 425 L HN 0.269 nan 8.230 nan 0.000 0.454 426 S N 2.106 117.790 115.700 -0.027 0.000 2.456 426 S HA 0.601 5.071 4.470 -0.000 0.000 0.316 426 S C -1.163 173.424 174.600 -0.022 0.000 1.089 426 S CA -0.675 57.515 58.200 -0.017 0.000 1.101 426 S CB 0.836 64.028 63.200 -0.014 0.000 0.995 426 S HN 0.791 nan 8.310 nan 0.000 0.468 427 D N 1.990 122.379 120.400 -0.018 0.000 2.958 427 D HA 0.217 4.857 4.640 -0.000 0.000 0.306 427 D C 1.152 177.441 176.300 -0.018 0.000 1.226 427 D CA -0.750 53.237 54.000 -0.021 0.000 1.032 427 D CB -0.255 40.530 40.800 -0.025 0.000 1.400 427 D HN 0.335 nan 8.370 nan 0.000 0.587 428 M N -0.437 119.151 119.600 -0.019 0.000 2.476 428 M HA 0.115 4.595 4.480 -0.000 0.000 0.262 428 M C 0.890 177.178 176.300 -0.021 0.000 1.079 428 M CA 1.174 56.461 55.300 -0.021 0.000 1.104 428 M CB -0.891 31.698 32.600 -0.019 0.000 1.409 428 M HN 0.358 nan 8.290 nan 0.000 0.467 429 R N 1.280 121.773 120.500 -0.012 0.000 2.127 429 R HA 0.469 4.809 4.340 -0.000 0.000 0.217 429 R C 0.472 176.781 176.300 0.014 0.000 1.074 429 R CA 0.983 57.081 56.100 -0.003 0.000 0.991 429 R CB -0.020 30.282 30.300 0.003 0.000 0.895 429 R HN 0.527 nan 8.270 nan 0.000 0.450 430 A N 0.556 123.392 122.820 0.026 0.000 2.586 430 A HA 0.264 4.584 4.320 -0.000 0.000 0.298 430 A C -0.599 177.023 177.584 0.063 0.000 1.013 430 A CA -0.726 51.358 52.037 0.078 0.000 0.707 430 A CB 0.707 19.866 19.000 0.266 0.000 1.276 430 A HN 0.156 nan 8.150 nan 0.000 0.414 431 S N 1.176 116.916 115.700 0.068 0.000 2.585 431 S HA 0.531 5.001 4.470 -0.000 0.000 0.273 431 S C 1.452 176.091 174.600 0.066 0.000 1.339 431 S CA 0.307 58.537 58.200 0.050 0.000 1.028 431 S CB 1.316 64.537 63.200 0.035 0.000 0.906 431 S HN 2.245 nan 8.310 nan 0.000 0.528 432 A N 3.288 126.120 122.820 0.019 0.000 1.873 432 A HA 0.035 4.354 4.320 -0.000 0.000 0.218 432 A C 2.512 180.095 177.584 -0.002 0.000 1.193 432 A CA 2.268 54.301 52.037 -0.007 0.000 0.629 432 A CB -1.858 17.133 19.000 -0.015 0.000 0.826 432 A HN 1.552 nan 8.150 nan 0.000 0.447 433 A N -1.387 121.446 122.820 0.020 0.000 1.884 433 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 433 A C 2.200 179.809 177.584 0.042 0.000 1.197 433 A CA 2.155 54.207 52.037 0.025 0.000 0.637 433 A CB -1.013 18.009 19.000 0.036 0.000 0.827 433 A HN 0.865 nan 8.150 nan 0.000 0.450 434 Y N 0.316 120.584 120.300 -0.054 0.000 2.145 434 Y HA -0.156 4.394 4.550 -0.000 0.000 0.286 434 Y C 2.526 178.382 175.900 -0.074 0.000 1.145 434 Y CA 1.959 60.025 58.100 -0.056 0.000 1.148 434 Y CB -0.413 38.016 38.460 -0.051 0.000 0.981 434 Y HN 0.257 nan 8.280 nan 0.000 0.507 435 R N -0.927 119.471 120.500 -0.169 0.000 2.096 435 R HA -0.208 4.132 4.340 -0.000 0.000 0.235 435 R C 2.193 178.304 176.300 -0.314 0.000 1.127 435 R CA 1.703 57.631 56.100 -0.286 0.000 0.968 435 R CB -0.385 29.810 30.300 -0.175 0.000 0.861 435 R HN 0.393 nan 8.270 nan 0.000 0.440 436 M N 1.150 120.618 119.600 -0.219 0.000 2.062 436 M HA -0.159 4.321 4.480 -0.000 0.000 0.259 436 M C 1.771 177.948 176.300 -0.205 0.000 1.076 436 M CA 1.662 56.842 55.300 -0.200 0.000 1.122 436 M CB -0.710 31.823 32.600 -0.111 0.000 1.312 436 M HN -0.015 nan 8.290 nan 0.000 0.412 437 N N -0.259 118.348 118.700 -0.156 0.000 2.405 437 N HA -0.158 4.582 4.740 -0.000 0.000 0.189 437 N C 1.056 176.449 175.510 -0.195 0.000 1.021 437 N CA 1.548 54.520 53.050 -0.131 0.000 0.891 437 N CB 0.062 38.516 38.487 -0.055 0.000 0.955 437 N HN 0.531 nan 8.380 nan 0.000 0.443 438 A N -0.425 122.207 122.820 -0.315 0.000 2.055 438 A HA 0.435 4.755 4.320 -0.000 0.000 0.205 438 A C 2.221 179.686 177.584 -0.198 0.000 1.235 438 A CA 0.664 52.507 52.037 -0.324 0.000 0.822 438 A CB -0.306 18.335 19.000 -0.599 0.000 0.903 438 A HN 0.276 nan 8.150 nan 0.000 0.473 439 A N 0.207 122.857 122.820 -0.284 0.000 1.908 439 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 439 A C 2.049 179.558 177.584 -0.126 0.000 1.181 439 A CA 1.887 53.721 52.037 -0.339 0.000 0.627 439 A CB -0.572 17.903 19.000 -0.874 0.000 0.818 439 A HN 0.596 nan 8.150 nan 0.000 0.445 440 Q N -0.906 118.790 119.800 -0.174 0.000 2.230 440 Q HA 0.094 4.433 4.340 -0.000 0.000 0.202 440 Q C 2.315 178.294 176.000 -0.036 0.000 0.963 440 Q CA 0.874 56.602 55.803 -0.125 0.000 0.866 440 Q CB -0.317 28.341 28.738 -0.132 0.000 0.931 440 Q HN 0.689 nan 8.270 nan 0.000 0.452 441 A N 0.743 123.538 122.820 -0.042 0.000 1.940 441 A HA -0.203 4.116 4.320 -0.000 0.000 0.219 441 A C 2.011 179.616 177.584 0.036 0.000 1.176 441 A CA 1.353 53.380 52.037 -0.016 0.000 0.631 441 A CB -0.421 18.547 19.000 -0.054 0.000 0.814 441 A HN 0.308 nan 8.150 nan 0.000 0.446 442 M N -0.795 118.863 119.600 0.097 0.000 2.175 442 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 442 M C 2.513 179.011 176.300 0.330 0.000 1.063 442 M CA 1.172 56.606 55.300 0.223 0.000 1.119 442 M CB -0.344 32.495 32.600 0.399 0.000 1.377 442 M HN 0.507 nan 8.290 nan 0.000 0.415 443 A N 0.856 123.835 122.820 0.266 0.000 1.851 443 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 443 A C 2.029 179.786 177.584 0.288 0.000 1.195 443 A CA 1.532 53.751 52.037 0.303 0.000 0.622 443 A CB -1.102 18.061 19.000 0.273 0.000 0.831 443 A HN 0.467 nan 8.150 nan 0.000 0.444 444 L N -0.845 120.484 121.223 0.178 0.000 2.081 444 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 444 L C 2.774 179.712 176.870 0.113 0.000 1.080 444 L CA 1.911 56.821 54.840 0.117 0.000 0.754 444 L CB -0.625 41.472 42.059 0.064 0.000 0.893 444 L HN 0.523 nan 8.230 nan 0.000 0.433 445 R N -0.233 120.335 120.500 0.113 0.000 2.083 445 R HA -0.262 4.078 4.340 -0.000 0.000 0.237 445 R C 2.506 178.931 176.300 0.209 0.000 1.137 445 R CA 1.988 58.125 56.100 0.062 0.000 0.951 445 R CB -0.601 29.610 30.300 -0.150 0.000 0.851 445 R HN 0.293 nan 8.270 nan 0.000 0.434 446 Y N 0.924 121.388 120.300 0.273 0.000 2.224 446 Y HA -0.220 4.329 4.550 -0.000 0.000 0.289 446 Y C 2.002 178.068 175.900 0.275 0.000 1.146 446 Y CA 1.807 60.117 58.100 0.351 0.000 1.182 446 Y CB -0.038 38.639 38.460 0.361 0.000 0.983 446 Y HN -0.082 nan 8.280 nan 0.000 0.524 447 V N 0.812 120.911 119.914 0.308 0.000 2.261 447 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 447 V C 2.308 178.397 176.094 -0.009 0.000 1.047 447 V CA 2.380 64.681 62.300 0.002 0.000 1.015 447 V CB -0.750 30.960 31.823 -0.188 0.000 0.642 447 V HN 0.339 nan 8.190 nan 0.000 0.446 448 R N -0.109 120.401 120.500 0.017 0.000 2.096 448 R HA -0.187 4.152 4.340 -0.000 0.000 0.235 448 R C 2.353 178.661 176.300 0.013 0.000 1.127 448 R CA 1.676 57.780 56.100 0.006 0.000 0.968 448 R CB -0.353 29.952 30.300 0.009 0.000 0.861 448 R HN 0.620 nan 8.270 nan 0.000 0.440 449 E N 0.925 121.138 120.200 0.022 0.000 2.028 449 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 449 E C 2.064 178.654 176.600 -0.017 0.000 0.988 449 E CA 0.820 57.225 56.400 0.009 0.000 0.799 449 E CB 0.069 29.794 29.700 0.042 0.000 0.755 449 E HN 0.255 nan 8.360 nan 0.000 0.447 450 L N 0.805 122.004 121.223 -0.039 0.000 2.131 450 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 450 L C 2.215 179.139 176.870 0.090 0.000 1.092 450 L CA 1.258 56.107 54.840 0.016 0.000 0.759 450 L CB -0.360 41.774 42.059 0.125 0.000 0.903 450 L HN 0.182 nan 8.230 nan 0.000 0.435 451 S N -1.049 114.699 115.700 0.081 0.000 2.710 451 S HA 0.226 4.696 4.470 -0.000 0.000 0.224 451 S C 1.385 176.001 174.600 0.028 0.000 0.948 451 S CA 0.283 58.518 58.200 0.058 0.000 0.949 451 S CB 0.367 63.583 63.200 0.026 0.000 0.778 451 S HN 0.547 nan 8.310 nan 0.000 0.498 452 G N 0.879 109.691 108.800 0.020 0.000 2.159 452 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.256 452 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.256 452 G C -0.153 174.751 174.900 0.007 0.000 0.977 452 G CA 0.213 45.320 45.100 0.011 0.000 0.652 452 G HN 0.652 nan 8.290 nan 0.000 0.531 453 E N 0.427 120.630 120.200 0.006 0.000 2.392 453 E HA 0.580 4.930 4.350 -0.000 0.000 0.259 453 E C 0.851 177.452 176.600 0.003 0.000 1.108 453 E CA -0.049 56.353 56.400 0.004 0.000 0.916 453 E CB 0.592 30.294 29.700 0.002 0.000 0.989 453 E HN 0.715 nan 8.360 nan 0.000 0.432 454 A N 2.949 125.769 122.820 0.001 0.000 2.354 454 A HA 0.311 4.631 4.320 -0.000 0.000 0.281 454 A C 0.163 177.745 177.584 -0.003 0.000 1.174 454 A CA -0.383 51.653 52.037 -0.001 0.000 0.828 454 A CB 0.776 19.776 19.000 -0.001 0.000 1.099 454 A HN 0.460 nan 8.150 nan 0.000 0.516 455 V N 1.866 121.777 119.914 -0.006 0.000 3.264 455 V HA 0.252 4.372 4.120 -0.000 0.000 0.262 455 V C 1.024 177.102 176.094 -0.026 0.000 1.616 455 V CA 0.870 63.160 62.300 -0.017 0.000 1.033 455 V CB 0.105 31.915 31.823 -0.022 0.000 0.865 455 V HN 1.009 nan 8.190 nan 0.000 0.420 456 A N 0.342 123.151 122.820 -0.017 0.000 2.274 456 A HA 0.561 4.881 4.320 -0.000 0.000 0.309 456 A C 1.087 178.660 177.584 -0.019 0.000 1.226 456 A CA 0.033 52.059 52.037 -0.018 0.000 0.853 456 A CB 1.325 20.317 19.000 -0.013 0.000 1.146 456 A HN 0.167 nan 8.150 nan 0.000 0.518 457 V N 3.037 122.949 119.914 -0.003 0.000 2.407 457 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 457 V C 1.874 177.910 176.094 -0.096 0.000 1.055 457 V CA 1.587 63.885 62.300 -0.003 0.000 1.049 457 V CB -1.064 30.823 31.823 0.106 0.000 0.662 457 V HN 0.796 nan 8.190 nan 0.000 0.455 458 L N 0.046 121.149 121.223 -0.200 0.000 2.711 458 L HA 0.046 4.386 4.340 -0.000 0.000 0.242 458 L C 1.830 178.608 176.870 -0.153 0.000 1.153 458 L CA 0.838 55.503 54.840 -0.292 0.000 0.898 458 L CB -0.441 41.351 42.059 -0.446 0.000 1.044 458 L HN 0.486 nan 8.230 nan 0.000 0.437 459 E N -1.474 118.671 120.200 -0.092 0.000 2.606 459 E HA 0.102 4.452 4.350 -0.000 0.000 0.224 459 E C 0.225 176.802 176.600 -0.039 0.000 0.930 459 E CA -0.179 56.188 56.400 -0.056 0.000 1.125 459 E CB 1.045 30.722 29.700 -0.037 0.000 1.123 459 E HN 0.100 nan 8.360 nan 0.000 0.522 460 V N 2.778 122.670 119.914 -0.036 0.000 2.763 460 V HA -0.030 4.090 4.120 -0.000 0.000 0.306 460 V C 0.465 176.548 176.094 -0.018 0.000 1.059 460 V CA 0.392 62.681 62.300 -0.019 0.000 1.138 460 V CB 0.468 32.286 31.823 -0.010 0.000 0.940 460 V HN 0.255 nan 8.190 nan 0.000 0.489 461 M N 5.192 124.785 119.600 -0.011 0.000 2.084 461 M HA 0.385 4.865 4.480 -0.000 0.000 0.351 461 M C -1.198 175.101 176.300 -0.002 0.000 1.240 461 M CA -2.320 52.975 55.300 -0.008 0.000 1.083 461 M CB -0.235 32.362 32.600 -0.005 0.000 1.593 461 M HN 0.587 nan 8.290 nan 0.000 0.463 462 P HA 0.000 nan 4.420 nan 0.000 0.216 462 P CA 0.000 63.103 63.100 0.006 0.000 0.800 462 P CB 0.000 31.705 31.700 0.008 0.000 0.726