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 2zrd_1_A DATA FIRST_RESID 5 DATA SEQUENCE APDREKALEL AMAQIDKNFG KGSVMRLGEE VRQPISVIPT GSISLDVALG DATA SEQUENCE IGGLPRGRVI EIYGPESSGK TTVALHAVAN AQAAGGIAAF IDAEHALDPE DATA SEQUENCE YAKKLGVDTD SLLVSQPDTG EQALEIADML VRSGALDIIV IDSVAALVPR DATA SEQUENCE AEIEGEMGDS HVGLQARLMS QALRKMTGAL NNSGTTAIFI NNLREXXXXX DATA SEQUENCE XXXPETTTGG KALKFYASVR LDVRRIETLK DGTDAVGNRT RVKVVKNKVS DATA SEQUENCE PPFKQAEFDI LYGQGISREG SLIDMGVEHG FIRKSGSWFT YEGEQLGQGK DATA SEQUENCE ENARKFLLEN TDVANEIEKK IKEKLGIGAV 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.587 177.584 0.005 0.000 1.274 5 A CA 0.000 52.039 52.037 0.004 0.000 0.836 5 A CB 0.000 19.002 19.000 0.004 0.000 0.831 6 P HA 0.640 nan 4.420 nan 0.000 0.290 6 P C -1.753 175.550 177.300 0.006 0.000 1.275 6 P CA -0.060 63.044 63.100 0.006 0.000 0.841 6 P CB 1.223 32.927 31.700 0.006 0.000 1.042 7 D N 1.669 122.073 120.400 0.007 0.000 2.358 7 D HA 0.125 4.763 4.640 -0.003 0.000 0.253 7 D C 0.682 176.987 176.300 0.009 0.000 1.288 7 D CA -0.455 53.549 54.000 0.007 0.000 0.950 7 D CB 0.933 41.737 40.800 0.007 0.000 1.197 7 D HN 0.134 nan 8.370 nan 0.000 0.550 8 R N 1.449 121.955 120.500 0.009 0.000 2.174 8 R HA -0.219 4.120 4.340 -0.003 0.000 0.253 8 R C 1.523 177.830 176.300 0.012 0.000 1.165 8 R CA 1.768 57.874 56.100 0.011 0.000 0.984 8 R CB 0.173 30.479 30.300 0.011 0.000 0.873 8 R HN 0.350 nan 8.270 nan 0.000 0.456 9 E N -0.253 119.954 120.200 0.012 0.000 2.086 9 E HA -0.049 4.299 4.350 -0.003 0.000 0.190 9 E C 2.276 178.883 176.600 0.012 0.000 0.975 9 E CA 1.799 58.207 56.400 0.013 0.000 0.813 9 E CB 0.005 29.712 29.700 0.012 0.000 0.768 9 E HN 0.323 nan 8.360 nan 0.000 0.457 10 K N 0.596 121.002 120.400 0.011 0.000 2.009 10 K HA 0.009 4.327 4.320 -0.003 0.000 0.210 10 K C 2.270 178.876 176.600 0.011 0.000 1.049 10 K CA 1.742 58.035 56.287 0.010 0.000 0.929 10 K CB -1.419 31.086 32.500 0.008 0.000 0.714 10 K HN 0.246 nan 8.250 nan 0.000 0.440 11 A N 0.032 122.859 122.820 0.011 0.000 2.070 11 A HA 0.153 4.471 4.320 -0.003 0.000 0.220 11 A C 2.320 179.913 177.584 0.015 0.000 1.159 11 A CA 1.606 53.650 52.037 0.012 0.000 0.656 11 A CB -0.298 18.709 19.000 0.011 0.000 0.800 11 A HN 0.490 nan 8.150 nan 0.000 0.453 12 L N -0.544 120.688 121.223 0.016 0.000 2.162 12 L HA 0.015 4.353 4.340 -0.003 0.000 0.205 12 L C 2.106 178.988 176.870 0.021 0.000 1.086 12 L CA 1.700 56.552 54.840 0.020 0.000 0.778 12 L CB -0.443 41.628 42.059 0.020 0.000 0.928 12 L HN 0.304 nan 8.230 nan 0.000 0.446 13 E N -0.196 120.015 120.200 0.018 0.000 2.106 13 E HA -0.236 4.112 4.350 -0.003 0.000 0.192 13 E C 2.260 178.870 176.600 0.016 0.000 0.984 13 E CA 1.349 57.760 56.400 0.017 0.000 0.806 13 E CB -0.508 29.201 29.700 0.014 0.000 0.750 13 E HN 0.518 nan 8.360 nan 0.000 0.458 14 L N 0.589 121.820 121.223 0.014 0.000 2.017 14 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 14 L C 2.364 179.242 176.870 0.013 0.000 1.073 14 L CA 1.401 56.248 54.840 0.011 0.000 0.745 14 L CB -0.291 41.773 42.059 0.009 0.000 0.894 14 L HN 0.061 nan 8.230 nan 0.000 0.432 15 A N 0.080 122.911 122.820 0.019 0.000 1.841 15 A HA -0.301 4.017 4.320 -0.003 0.000 0.216 15 A C 2.222 179.826 177.584 0.034 0.000 1.199 15 A CA 2.275 54.327 52.037 0.026 0.000 0.621 15 A CB -0.700 18.318 19.000 0.030 0.000 0.835 15 A HN 0.490 nan 8.150 nan 0.000 0.445 16 M N -0.445 119.177 119.600 0.036 0.000 2.089 16 M HA -0.253 4.225 4.480 -0.003 0.000 0.257 16 M C 2.527 178.849 176.300 0.036 0.000 1.071 16 M CA 1.707 57.033 55.300 0.043 0.000 1.096 16 M CB -0.642 31.980 32.600 0.038 0.000 1.330 16 M HN 0.520 nan 8.290 nan 0.000 0.403 17 A N -0.259 122.574 122.820 0.022 0.000 1.865 17 A HA -0.220 4.098 4.320 -0.003 0.000 0.217 17 A C 2.157 179.741 177.584 -0.000 0.000 1.191 17 A CA 1.600 53.644 52.037 0.011 0.000 0.623 17 A CB -0.760 18.243 19.000 0.006 0.000 0.826 17 A HN 0.461 nan 8.150 nan 0.000 0.444 18 Q N -0.332 119.465 119.800 -0.005 0.000 2.084 18 Q HA -0.136 4.202 4.340 -0.003 0.000 0.202 18 Q C 2.167 178.138 176.000 -0.048 0.000 0.978 18 Q CA 1.469 57.253 55.803 -0.031 0.000 0.844 18 Q CB -0.418 28.306 28.738 -0.024 0.000 0.898 18 Q HN 0.775 nan 8.270 nan 0.000 0.426 19 I N 1.042 121.622 120.570 0.018 0.000 2.118 19 I HA -0.315 3.853 4.170 -0.003 0.000 0.241 19 I C 1.799 177.969 176.117 0.089 0.000 1.070 19 I CA 1.507 62.867 61.300 0.099 0.000 1.327 19 I CB -0.372 37.727 38.000 0.165 0.000 1.034 19 I HN 0.132 nan 8.210 nan 0.000 0.405 20 D N 0.509 120.950 120.400 0.067 0.000 2.218 20 D HA -0.174 4.465 4.640 -0.003 0.000 0.204 20 D C 2.093 178.391 176.300 -0.003 0.000 0.976 20 D CA 1.077 55.113 54.000 0.060 0.000 0.853 20 D CB -0.100 40.726 40.800 0.043 0.000 0.939 20 D HN 0.264 nan 8.370 nan 0.000 0.481 21 K N 0.197 120.565 120.400 -0.053 0.000 2.296 21 K HA -0.000 4.318 4.320 -0.003 0.000 0.200 21 K C 1.471 177.972 176.600 -0.164 0.000 1.048 21 K CA 0.455 56.694 56.287 -0.079 0.000 0.966 21 K CB 0.304 32.763 32.500 -0.070 0.000 0.754 21 K HN 0.005 nan 8.250 nan 0.000 0.466 22 N N -0.627 117.880 118.700 -0.321 0.000 2.395 22 N HA -0.015 4.723 4.740 -0.003 0.000 0.175 22 N C 0.546 175.600 175.510 -0.759 0.000 1.029 22 N CA 0.906 53.566 53.050 -0.650 0.000 0.897 22 N CB 0.348 38.180 38.487 -1.092 0.000 0.991 22 N HN 0.121 nan 8.380 nan 0.000 0.441 23 F N -0.546 119.407 119.950 0.005 0.000 2.831 23 F HA 0.413 4.939 4.527 -0.002 0.000 0.334 23 F C 0.999 176.805 175.800 0.010 0.000 1.071 23 F CA -0.183 57.821 58.000 0.006 0.000 1.172 23 F CB 0.697 39.700 39.000 0.004 0.000 1.054 23 F HN -0.146 nan 8.300 nan 0.000 0.572 24 G N 1.231 110.110 108.800 0.132 0.000 2.528 24 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.681 24 G HA3 -0.061 3.897 3.960 -0.003 0.000 0.681 24 G C -0.942 174.006 174.900 0.081 0.000 1.340 24 G CA -1.394 43.760 45.100 0.090 0.000 0.855 24 G HN 0.025 nan 8.290 nan 0.000 0.649 25 K N 0.462 120.893 120.400 0.052 0.000 2.472 25 K HA 0.381 4.699 4.320 -0.003 0.000 0.280 25 K C 1.422 178.049 176.600 0.045 0.000 1.028 25 K CA 1.628 57.941 56.287 0.043 0.000 1.045 25 K CB 0.570 33.087 32.500 0.029 0.000 0.902 25 K HN 2.150 nan 8.250 nan 0.000 0.478 26 G N 1.472 110.298 108.800 0.044 0.000 2.179 26 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.220 26 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.220 26 G C 0.815 175.740 174.900 0.042 0.000 0.990 26 G CA 0.340 45.461 45.100 0.035 0.000 0.646 26 G HN 0.565 nan 8.290 nan 0.000 0.517 27 S N -1.068 114.675 115.700 0.072 0.000 2.474 27 S HA 0.363 4.831 4.470 -0.003 0.000 0.235 27 S C 0.876 175.512 174.600 0.060 0.000 0.997 27 S CA 1.624 59.874 58.200 0.082 0.000 0.949 27 S CB 0.019 63.325 63.200 0.177 0.000 0.766 27 S HN 1.745 nan 8.310 nan 0.000 0.517 28 V N 1.983 121.933 119.914 0.060 0.000 2.924 28 V HA 0.662 4.780 4.120 -0.003 0.000 0.300 28 V C -1.767 174.354 176.094 0.044 0.000 1.227 28 V CA -0.807 61.524 62.300 0.052 0.000 0.954 28 V CB 1.902 33.763 31.823 0.064 0.000 1.055 28 V HN 0.494 nan 8.190 nan 0.000 0.429 29 M N 4.676 124.301 119.600 0.041 0.000 2.449 29 M HA 0.631 5.109 4.480 -0.003 0.000 0.291 29 M C -1.190 175.136 176.300 0.044 0.000 1.148 29 M CA -0.823 54.499 55.300 0.037 0.000 0.925 29 M CB 1.962 34.577 32.600 0.026 0.000 1.767 29 M HN 0.505 nan 8.290 nan 0.000 0.503 30 R N 1.789 122.314 120.500 0.041 0.000 2.537 30 R HA 0.290 4.628 4.340 -0.003 0.000 0.280 30 R C 0.777 177.108 176.300 0.052 0.000 1.058 30 R CA -0.177 55.951 56.100 0.046 0.000 1.057 30 R CB 0.704 31.026 30.300 0.038 0.000 0.973 30 R HN 0.727 nan 8.270 nan 0.000 0.438 31 L N 1.870 123.134 121.223 0.069 0.000 2.046 31 L HA -0.107 4.231 4.340 -0.003 0.000 0.208 31 L C 2.222 179.129 176.870 0.062 0.000 1.077 31 L CA 1.635 56.524 54.840 0.082 0.000 0.747 31 L CB -0.529 41.602 42.059 0.121 0.000 0.896 31 L HN 0.900 nan 8.230 nan 0.000 0.432 32 G N -0.623 108.208 108.800 0.051 0.000 2.776 32 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.209 32 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.209 32 G C 0.587 175.509 174.900 0.036 0.000 1.145 32 G CA -0.160 44.965 45.100 0.042 0.000 0.791 32 G HN 0.232 nan 8.290 nan 0.000 0.530 33 E N 0.794 121.015 120.200 0.035 0.000 2.436 33 E HA 0.145 4.493 4.350 -0.003 0.000 0.262 33 E C -0.119 176.498 176.600 0.028 0.000 1.063 33 E CA 0.265 56.682 56.400 0.029 0.000 0.944 33 E CB 0.291 30.007 29.700 0.028 0.000 0.950 33 E HN 0.354 nan 8.360 nan 0.000 0.444 34 E N 2.232 122.447 120.200 0.025 0.000 2.255 34 E HA 0.209 4.557 4.350 -0.003 0.000 0.245 34 E C -1.045 175.568 176.600 0.021 0.000 0.909 34 E CA -0.698 55.717 56.400 0.025 0.000 0.747 34 E CB 1.727 31.443 29.700 0.026 0.000 1.215 34 E HN 0.353 nan 8.360 nan 0.000 0.424 35 V N 2.882 122.807 119.914 0.019 0.000 2.694 35 V HA 0.226 4.344 4.120 -0.003 0.000 0.306 35 V C 0.661 176.764 176.094 0.015 0.000 1.054 35 V CA 1.028 63.338 62.300 0.015 0.000 1.161 35 V CB 0.720 32.550 31.823 0.012 0.000 0.916 35 V HN 0.855 nan 8.190 nan 0.000 0.490 36 R N 4.073 124.581 120.500 0.014 0.000 2.659 36 R HA 0.501 4.839 4.340 -0.003 0.000 0.418 36 R C 0.228 176.534 176.300 0.011 0.000 1.076 36 R CA -0.138 55.969 56.100 0.013 0.000 1.093 36 R CB -0.149 30.159 30.300 0.013 0.000 1.400 36 R HN 0.816 nan 8.270 nan 0.000 0.583 37 Q N 0.175 119.981 119.800 0.010 0.000 2.394 37 Q HA 0.360 4.698 4.340 -0.003 0.000 0.259 37 Q C -1.947 174.057 176.000 0.007 0.000 1.021 37 Q CA -1.716 54.092 55.803 0.009 0.000 0.805 37 Q CB 2.412 31.156 28.738 0.010 0.000 1.226 37 Q HN 0.110 nan 8.270 nan 0.000 0.476 38 P HA 0.080 nan 4.420 nan 0.000 0.245 38 P C 0.548 177.849 177.300 0.002 0.000 1.212 38 P CA 0.954 64.055 63.100 0.003 0.000 0.774 38 P CB -0.135 31.567 31.700 0.002 0.000 0.999 39 I N -3.366 117.206 120.570 0.003 0.000 5.126 39 I HA -0.286 3.882 4.170 -0.003 0.000 0.045 39 I C 0.500 176.618 176.117 0.001 0.000 0.754 39 I CA 0.995 62.298 61.300 0.003 0.000 0.464 39 I CB -1.938 36.065 38.000 0.005 0.000 0.845 39 I HN 0.030 nan 8.210 nan 0.000 0.160 40 S N -0.344 115.356 115.700 0.000 0.000 2.550 40 S HA 1.009 5.477 4.470 -0.003 0.000 0.270 40 S C -0.487 174.111 174.600 -0.003 0.000 1.145 40 S CA 0.327 58.526 58.200 -0.002 0.000 0.852 40 S CB 1.638 64.837 63.200 -0.002 0.000 1.119 40 S HN 2.650 nan 8.310 nan 0.000 0.465 41 V N -0.812 119.098 119.914 -0.007 0.000 3.242 41 V HA 0.696 4.814 4.120 -0.003 0.000 0.298 41 V C -1.871 174.216 176.094 -0.013 0.000 1.352 41 V CA -0.940 61.355 62.300 -0.009 0.000 1.052 41 V CB 1.710 33.527 31.823 -0.010 0.000 1.101 41 V HN 0.851 nan 8.190 nan 0.000 0.446 42 I N 1.952 122.514 120.570 -0.015 0.000 2.437 42 I HA 0.456 4.624 4.170 -0.003 0.000 0.279 42 I C -2.608 173.494 176.117 -0.025 0.000 1.028 42 I CA -1.945 59.344 61.300 -0.018 0.000 1.142 42 I CB 2.141 40.133 38.000 -0.013 0.000 1.266 42 I HN 0.469 nan 8.210 nan 0.000 0.461 43 P HA -0.092 nan 4.420 nan 0.000 0.259 43 P C 0.957 178.220 177.300 -0.062 0.000 1.163 43 P CA 0.545 63.613 63.100 -0.054 0.000 0.760 43 P CB 0.632 32.293 31.700 -0.065 0.000 0.762 44 T N 2.829 117.337 114.554 -0.077 0.000 3.007 44 T HA 0.034 4.382 4.350 -0.003 0.000 0.270 44 T C 1.453 176.054 174.700 -0.164 0.000 1.107 44 T CA 1.548 63.596 62.100 -0.087 0.000 1.118 44 T CB -0.971 67.847 68.868 -0.083 0.000 0.889 44 T HN 0.713 nan 8.240 nan 0.000 0.506 45 G N 0.127 108.781 108.800 -0.243 0.000 2.175 45 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.244 45 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.244 45 G C 0.253 174.825 174.900 -0.547 0.000 0.982 45 G CA 0.433 45.245 45.100 -0.479 0.000 0.641 45 G HN 0.864 nan 8.290 nan 0.000 0.527 46 S N -0.163 115.296 115.700 -0.401 0.000 2.746 46 S HA 0.568 5.036 4.470 -0.003 0.000 0.273 46 S C 1.534 176.021 174.600 -0.190 0.000 1.172 46 S CA -0.172 57.791 58.200 -0.394 0.000 1.116 46 S CB 0.350 63.190 63.200 -0.600 0.000 1.057 46 S HN 0.367 nan 8.310 nan 0.000 0.483 47 I N 4.217 124.695 120.570 -0.153 0.000 2.145 47 I HA -0.226 3.942 4.170 -0.003 0.000 0.244 47 I C 2.751 178.839 176.117 -0.049 0.000 1.075 47 I CA 2.210 63.450 61.300 -0.099 0.000 1.332 47 I CB -0.901 37.038 38.000 -0.102 0.000 1.033 47 I HN 0.785 nan 8.210 nan 0.000 0.410 48 S N 0.645 116.339 115.700 -0.009 0.000 2.356 48 S HA -0.179 4.289 4.470 -0.003 0.000 0.223 48 S C 2.010 176.647 174.600 0.060 0.000 1.032 48 S CA 1.148 59.375 58.200 0.045 0.000 1.005 48 S CB -1.103 62.158 63.200 0.101 0.000 0.867 48 S HN 0.376 nan 8.310 nan 0.000 0.449 49 L N 2.458 123.727 121.223 0.076 0.000 2.083 49 L HA -0.032 4.306 4.340 -0.003 0.000 0.209 49 L C 1.692 178.574 176.870 0.019 0.000 1.083 49 L CA 1.935 56.820 54.840 0.076 0.000 0.752 49 L CB -1.057 41.062 42.059 0.099 0.000 0.899 49 L HN 0.109 nan 8.230 nan 0.000 0.433 50 D N -0.743 119.647 120.400 -0.017 0.000 2.123 50 D HA -0.155 4.483 4.640 -0.003 0.000 0.196 50 D C 2.256 178.551 176.300 -0.007 0.000 0.992 50 D CA 1.732 55.717 54.000 -0.025 0.000 0.833 50 D CB -0.083 40.687 40.800 -0.050 0.000 0.954 50 D HN 0.311 nan 8.370 nan 0.000 0.455 51 V N 1.124 121.039 119.914 0.002 0.000 2.453 51 V HA -0.119 3.999 4.120 -0.003 0.000 0.247 51 V C 2.512 178.624 176.094 0.029 0.000 1.048 51 V CA 1.388 63.698 62.300 0.017 0.000 1.049 51 V CB -0.731 31.107 31.823 0.024 0.000 0.672 51 V HN 0.142 nan 8.190 nan 0.000 0.457 52 A N 0.279 123.120 122.820 0.035 0.000 1.940 52 A HA -0.171 4.148 4.320 -0.003 0.000 0.219 52 A C 2.152 179.749 177.584 0.022 0.000 1.176 52 A CA 1.797 53.858 52.037 0.040 0.000 0.631 52 A CB -0.585 18.445 19.000 0.050 0.000 0.814 52 A HN 0.529 nan 8.150 nan 0.000 0.446 53 L N -1.302 119.929 121.223 0.013 0.000 2.376 53 L HA 0.071 4.410 4.340 -0.003 0.000 0.219 53 L C 2.009 178.878 176.870 -0.001 0.000 1.133 53 L CA 0.668 55.508 54.840 -0.001 0.000 0.816 53 L CB -0.421 41.636 42.059 -0.003 0.000 0.933 53 L HN 0.596 nan 8.230 nan 0.000 0.449 54 G N 1.052 109.857 108.800 0.008 0.000 2.189 54 G HA2 -0.343 3.616 3.960 -0.003 0.000 0.267 54 G HA3 -0.343 3.616 3.960 -0.003 0.000 0.267 54 G C 0.851 175.755 174.900 0.007 0.000 0.975 54 G CA 0.772 45.878 45.100 0.011 0.000 0.644 54 G HN 0.598 nan 8.290 nan 0.000 0.537 55 I N -4.208 116.363 120.570 0.001 0.000 4.225 55 I HA 0.599 4.767 4.170 -0.003 0.000 0.327 55 I C 1.459 177.572 176.117 -0.006 0.000 1.422 55 I CA 0.424 61.723 61.300 -0.001 0.000 1.150 55 I CB 0.571 38.570 38.000 -0.001 0.000 1.192 55 I HN 1.102 nan 8.210 nan 0.000 0.440 56 G N 0.935 109.730 108.800 -0.009 0.000 2.176 56 G HA2 0.037 3.995 3.960 -0.003 0.000 0.253 56 G HA3 0.037 3.995 3.960 -0.003 0.000 0.253 56 G C 0.483 175.368 174.900 -0.024 0.000 0.979 56 G CA -0.160 44.929 45.100 -0.018 0.000 0.641 56 G HN 1.426 nan 8.290 nan 0.000 0.530 57 G N -1.439 107.350 108.800 -0.019 0.000 2.350 57 G HA2 0.432 4.390 3.960 -0.003 0.000 0.276 57 G HA3 0.432 4.390 3.960 -0.003 0.000 0.276 57 G C -0.677 174.215 174.900 -0.012 0.000 1.313 57 G CA -0.465 44.623 45.100 -0.021 0.000 0.903 57 G HN 0.951 nan 8.290 nan 0.000 0.490 58 L N 2.887 124.103 121.223 -0.011 0.000 2.410 58 L HA 0.318 4.656 4.340 -0.003 0.000 0.273 58 L C -1.434 175.435 176.870 -0.003 0.000 1.144 58 L CA -1.356 53.481 54.840 -0.004 0.000 0.863 58 L CB 0.876 42.934 42.059 -0.003 0.000 1.140 58 L HN 0.371 nan 8.230 nan 0.000 0.463 59 P HA 0.089 nan 4.420 nan 0.000 0.272 59 P C -0.881 176.422 177.300 0.006 0.000 1.223 59 P CA -0.267 62.836 63.100 0.005 0.000 0.784 59 P CB 0.761 32.467 31.700 0.010 0.000 0.923 60 R N 0.607 121.111 120.500 0.005 0.000 2.428 60 R HA 0.470 4.808 4.340 -0.003 0.000 0.294 60 R C 0.975 177.281 176.300 0.010 0.000 1.000 60 R CA 0.173 56.276 56.100 0.004 0.000 0.960 60 R CB 0.634 30.934 30.300 0.001 0.000 1.076 60 R HN 0.871 nan 8.270 nan 0.000 0.475 61 G N 2.008 110.814 108.800 0.009 0.000 2.137 61 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.237 61 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.237 61 G C -0.137 174.781 174.900 0.030 0.000 1.002 61 G CA -0.231 44.879 45.100 0.016 0.000 0.702 61 G HN 0.386 nan 8.290 nan 0.000 0.515 62 R N -1.028 119.492 120.500 0.032 0.000 2.888 62 R HA 0.677 5.015 4.340 -0.003 0.000 0.266 62 R C -0.188 176.153 176.300 0.069 0.000 1.020 62 R CA -0.922 55.211 56.100 0.055 0.000 0.963 62 R CB 1.542 31.872 30.300 0.050 0.000 1.197 62 R HN 0.181 nan 8.270 nan 0.000 0.481 63 V N 3.236 123.220 119.914 0.116 0.000 2.385 63 V HA 0.255 4.373 4.120 -0.003 0.000 0.269 63 V C 0.068 176.261 176.094 0.165 0.000 1.043 63 V CA -0.350 62.061 62.300 0.185 0.000 0.906 63 V CB 0.852 32.825 31.823 0.250 0.000 0.995 63 V HN 0.415 nan 8.190 nan 0.000 0.467 64 I N 4.527 125.188 120.570 0.151 0.000 2.441 64 I HA 0.431 4.599 4.170 -0.003 0.000 0.295 64 I C 0.076 176.302 176.117 0.181 0.000 0.994 64 I CA -0.273 61.097 61.300 0.117 0.000 1.144 64 I CB 1.833 39.864 38.000 0.053 0.000 1.314 64 I HN 0.651 nan 8.210 nan 0.000 0.445 65 E N 6.961 127.254 120.200 0.154 0.000 2.185 65 E HA 0.471 4.819 4.350 -0.003 0.000 0.261 65 E C -1.409 175.261 176.600 0.116 0.000 0.879 65 E CA -0.432 56.080 56.400 0.187 0.000 0.756 65 E CB 1.070 30.883 29.700 0.189 0.000 1.152 65 E HN 0.491 nan 8.360 nan 0.000 0.416 66 I N 6.681 127.317 120.570 0.109 0.000 2.330 66 I HA 0.232 4.400 4.170 -0.003 0.000 0.286 66 I C -0.456 175.718 176.117 0.096 0.000 1.025 66 I CA -0.822 60.501 61.300 0.038 0.000 1.197 66 I CB 0.056 38.083 38.000 0.045 0.000 1.358 66 I HN 0.508 nan 8.210 nan 0.000 0.467 67 Y N 5.011 125.344 120.300 0.055 0.000 2.699 67 Y HA 0.982 5.532 4.550 0.000 0.000 0.326 67 Y C 0.285 176.209 175.900 0.039 0.000 1.141 67 Y CA -1.328 56.798 58.100 0.043 0.000 1.246 67 Y CB 0.959 39.435 38.460 0.027 0.000 1.426 67 Y HN 0.645 nan 8.280 nan 0.000 0.559 68 G N -0.432 108.619 108.800 0.419 0.000 2.339 68 G HA2 0.285 4.243 3.960 -0.003 0.000 0.381 68 G HA3 0.285 4.243 3.960 -0.003 0.000 0.381 68 G C -3.549 171.440 174.900 0.149 0.000 1.400 68 G CA -1.267 43.987 45.100 0.258 0.000 1.002 68 G HN 0.573 nan 8.290 nan 0.000 0.633 69 P HA 0.515 nan 4.420 nan 0.000 0.274 69 P C 0.415 177.746 177.300 0.052 0.000 1.246 69 P CA 0.449 63.586 63.100 0.062 0.000 0.795 69 P CB 0.304 32.031 31.700 0.046 0.000 1.006 70 E N 0.059 120.282 120.200 0.039 0.000 2.442 70 E HA 0.178 4.526 4.350 -0.003 0.000 0.262 70 E C 0.631 177.246 176.600 0.025 0.000 1.004 70 E CA 0.529 56.948 56.400 0.032 0.000 0.928 70 E CB -1.188 28.525 29.700 0.022 0.000 0.937 70 E HN 0.489 nan 8.360 nan 0.000 0.446 71 S N -0.099 115.615 115.700 0.024 0.000 3.490 71 S HA -0.222 4.246 4.470 -0.003 0.000 0.301 71 S C 1.284 175.898 174.600 0.023 0.000 1.233 71 S CA 1.090 59.299 58.200 0.015 0.000 0.914 71 S CB -2.178 61.023 63.200 0.002 0.000 1.047 71 S HN 1.696 nan 8.310 nan 0.000 0.602 72 S N -0.037 115.685 115.700 0.036 0.000 2.575 72 S HA 0.489 4.957 4.470 -0.003 0.000 0.215 72 S C 1.549 176.180 174.600 0.053 0.000 0.966 72 S CA 0.723 58.942 58.200 0.031 0.000 0.911 72 S CB 0.611 63.829 63.200 0.031 0.000 0.780 72 S HN 2.050 nan 8.310 nan 0.000 0.514 73 G N 1.504 110.357 108.800 0.088 0.000 2.179 73 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.220 73 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.220 73 G C 0.746 175.754 174.900 0.179 0.000 0.990 73 G CA 0.223 45.419 45.100 0.161 0.000 0.646 73 G HN 0.481 nan 8.290 nan 0.000 0.517 74 K N -0.082 120.394 120.400 0.128 0.000 1.969 74 K HA -0.056 4.263 4.320 -0.003 0.000 0.216 74 K C 2.524 179.203 176.600 0.132 0.000 1.048 74 K CA 1.903 58.263 56.287 0.121 0.000 0.948 74 K CB -0.686 31.873 32.500 0.098 0.000 0.726 74 K HN 0.210 nan 8.250 nan 0.000 0.442 75 T N 1.182 115.815 114.554 0.131 0.000 2.649 75 T HA -0.220 4.128 4.350 -0.003 0.000 0.268 75 T C 1.986 176.778 174.700 0.154 0.000 1.036 75 T CA 2.221 64.413 62.100 0.153 0.000 1.157 75 T CB -0.585 68.375 68.868 0.153 0.000 0.861 75 T HN 0.343 nan 8.240 nan 0.000 0.445 76 T N 1.599 116.257 114.554 0.173 0.000 2.665 76 T HA -0.140 4.208 4.350 -0.003 0.000 0.268 76 T C 2.083 176.846 174.700 0.106 0.000 1.035 76 T CA 1.473 63.672 62.100 0.164 0.000 1.151 76 T CB -0.641 68.369 68.868 0.237 0.000 0.862 76 T HN 0.190 nan 8.240 nan 0.000 0.438 77 V N 1.776 121.780 119.914 0.151 0.000 2.233 77 V HA -0.216 3.902 4.120 -0.003 0.000 0.247 77 V C 2.898 179.050 176.094 0.096 0.000 1.050 77 V CA 1.834 64.209 62.300 0.125 0.000 1.010 77 V CB -1.434 30.454 31.823 0.109 0.000 0.637 77 V HN 0.564 nan 8.190 nan 0.000 0.444 78 A N -0.203 122.673 122.820 0.093 0.000 1.940 78 A HA -0.275 4.043 4.320 -0.003 0.000 0.221 78 A C 2.229 179.860 177.584 0.079 0.000 1.190 78 A CA 2.507 54.596 52.037 0.087 0.000 0.647 78 A CB -0.725 18.346 19.000 0.119 0.000 0.821 78 A HN 0.531 nan 8.150 nan 0.000 0.457 79 L N -2.434 118.820 121.223 0.051 0.000 2.027 79 L HA -0.182 4.156 4.340 -0.003 0.000 0.206 79 L C 2.574 179.401 176.870 -0.073 0.000 1.074 79 L CA 1.830 56.649 54.840 -0.035 0.000 0.745 79 L CB -0.866 41.115 42.059 -0.130 0.000 0.898 79 L HN 0.528 nan 8.230 nan 0.000 0.433 80 H N -0.417 118.619 119.070 -0.056 0.000 2.353 80 H HA -0.183 4.371 4.556 -0.003 0.000 0.298 80 H C 2.306 177.595 175.328 -0.065 0.000 1.103 80 H CA 1.332 57.329 56.048 -0.085 0.000 1.293 80 H CB 0.056 29.751 29.762 -0.111 0.000 1.372 80 H HN 0.389 nan 8.280 nan 0.000 0.501 81 A N 0.167 123.038 122.820 0.085 0.000 1.940 81 A HA -0.156 4.162 4.320 -0.003 0.000 0.219 81 A C 2.558 180.154 177.584 0.020 0.000 1.176 81 A CA 1.673 53.730 52.037 0.035 0.000 0.631 81 A CB -0.728 18.287 19.000 0.025 0.000 0.814 81 A HN 0.255 nan 8.150 nan 0.000 0.446 82 V N -0.309 119.617 119.914 0.020 0.000 2.427 82 V HA -0.207 3.912 4.120 -0.003 0.000 0.248 82 V C 3.016 179.105 176.094 -0.007 0.000 1.051 82 V CA 1.769 64.075 62.300 0.011 0.000 1.048 82 V CB -1.160 30.678 31.823 0.025 0.000 0.666 82 V HN 0.620 nan 8.190 nan 0.000 0.456 83 A N 0.524 123.335 122.820 -0.015 0.000 1.877 83 A HA -0.216 4.103 4.320 -0.003 0.000 0.216 83 A C 2.088 179.665 177.584 -0.011 0.000 1.186 83 A CA 1.971 53.994 52.037 -0.022 0.000 0.620 83 A CB -0.637 18.348 19.000 -0.025 0.000 0.822 83 A HN 0.579 nan 8.150 nan 0.000 0.443 84 N N 0.404 119.104 118.700 -0.001 0.000 2.188 84 N HA -0.090 4.648 4.740 -0.003 0.000 0.184 84 N C 1.856 177.357 175.510 -0.015 0.000 1.018 84 N CA 1.426 54.468 53.050 -0.013 0.000 0.858 84 N CB -0.495 37.980 38.487 -0.019 0.000 0.989 84 N HN 0.480 nan 8.380 nan 0.000 0.426 85 A N 1.214 124.027 122.820 -0.011 0.000 1.930 85 A HA -0.130 4.188 4.320 -0.003 0.000 0.217 85 A C 2.112 179.689 177.584 -0.013 0.000 1.175 85 A CA 1.099 53.129 52.037 -0.012 0.000 0.627 85 A CB -0.393 18.602 19.000 -0.008 0.000 0.815 85 A HN 0.322 nan 8.150 nan 0.000 0.443 86 Q N -0.860 118.932 119.800 -0.014 0.000 2.245 86 Q HA 0.048 4.386 4.340 -0.003 0.000 0.201 86 Q C 2.265 178.254 176.000 -0.019 0.000 0.955 86 Q CA 0.896 56.690 55.803 -0.017 0.000 0.870 86 Q CB -0.253 28.472 28.738 -0.020 0.000 0.945 86 Q HN 0.677 nan 8.270 nan 0.000 0.461 87 A N 1.022 123.829 122.820 -0.021 0.000 2.014 87 A HA 0.050 4.368 4.320 -0.003 0.000 0.218 87 A C 2.010 179.581 177.584 -0.020 0.000 1.163 87 A CA 1.185 53.209 52.037 -0.022 0.000 0.652 87 A CB -0.255 18.730 19.000 -0.025 0.000 0.808 87 A HN 0.307 nan 8.150 nan 0.000 0.449 88 A N -0.972 121.837 122.820 -0.019 0.000 2.291 88 A HA 0.433 4.751 4.320 -0.003 0.000 0.220 88 A C 1.522 179.097 177.584 -0.015 0.000 1.262 88 A CA 0.821 52.848 52.037 -0.017 0.000 0.867 88 A CB -1.362 17.628 19.000 -0.016 0.000 0.888 88 A HN 1.796 nan 8.150 nan 0.000 0.487 89 G N -1.149 107.642 108.800 -0.015 0.000 2.273 89 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.280 89 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.280 89 G C 0.537 175.430 174.900 -0.011 0.000 1.047 89 G CA 0.380 45.472 45.100 -0.013 0.000 0.869 89 G HN 1.365 nan 8.290 nan 0.000 0.502 90 G N -1.111 107.682 108.800 -0.012 0.000 2.434 90 G HA2 0.701 4.660 3.960 -0.003 0.000 0.330 90 G HA3 0.701 4.660 3.960 -0.003 0.000 0.330 90 G C 0.018 174.913 174.900 -0.009 0.000 1.155 90 G CA -1.146 43.948 45.100 -0.010 0.000 0.917 90 G HN 0.579 nan 8.290 nan 0.000 0.493 91 I N 0.805 121.371 120.570 -0.007 0.000 2.385 91 I HA 0.532 4.700 4.170 -0.003 0.000 0.294 91 I C 0.522 176.638 176.117 -0.002 0.000 0.988 91 I CA -0.542 60.755 61.300 -0.005 0.000 1.265 91 I CB 1.834 39.832 38.000 -0.004 0.000 1.388 91 I HN 0.504 nan 8.210 nan 0.000 0.480 92 A N 4.761 127.584 122.820 0.005 0.000 2.365 92 A HA 0.916 5.234 4.320 -0.003 0.000 0.318 92 A C -0.744 176.860 177.584 0.033 0.000 1.091 92 A CA -0.553 51.493 52.037 0.016 0.000 0.763 92 A CB 1.552 20.566 19.000 0.024 0.000 1.248 92 A HN 0.803 nan 8.150 nan 0.000 0.442 93 A N 0.867 123.708 122.820 0.036 0.000 2.374 93 A HA 0.791 5.109 4.320 -0.003 0.000 0.317 93 A C -1.374 176.272 177.584 0.103 0.000 1.094 93 A CA -0.387 51.683 52.037 0.054 0.000 0.765 93 A CB 0.865 19.871 19.000 0.009 0.000 1.268 93 A HN 1.348 nan 8.150 nan 0.000 0.438 94 F N 3.641 123.574 119.950 -0.028 0.000 2.532 94 F HA 0.422 4.947 4.527 -0.003 0.000 0.365 94 F C -0.547 175.246 175.800 -0.012 0.000 1.112 94 F CA -0.849 57.136 58.000 -0.025 0.000 1.082 94 F CB 0.964 39.956 39.000 -0.014 0.000 1.319 94 F HN 0.375 nan 8.300 nan 0.000 0.457 95 I N 4.237 124.658 120.570 -0.247 0.000 2.357 95 I HA 0.030 4.198 4.170 -0.003 0.000 0.300 95 I C 0.155 176.154 176.117 -0.197 0.000 1.159 95 I CA 0.084 61.297 61.300 -0.146 0.000 1.339 95 I CB -0.789 37.121 38.000 -0.150 0.000 1.458 95 I HN 0.473 nan 8.210 nan 0.000 0.577 96 D N 5.360 125.810 120.400 0.084 0.000 2.312 96 D HA 0.445 5.083 4.640 -0.003 0.000 0.252 96 D C 0.489 176.874 176.300 0.141 0.000 1.150 96 D CA -0.205 53.929 54.000 0.223 0.000 0.870 96 D CB 1.438 42.530 40.800 0.487 0.000 1.153 96 D HN 0.555 nan 8.370 nan 0.000 0.457 97 A N 3.955 126.798 122.820 0.037 0.000 2.600 97 A HA 0.146 4.464 4.320 -0.003 0.000 0.252 97 A C 1.180 178.596 177.584 -0.279 0.000 1.200 97 A CA -0.298 51.697 52.037 -0.068 0.000 0.981 97 A CB 0.324 19.299 19.000 -0.042 0.000 1.207 97 A HN 0.502 nan 8.150 nan 0.000 0.577 98 E N -0.332 119.747 120.200 -0.202 0.000 2.399 98 E HA 0.077 4.425 4.350 -0.003 0.000 0.205 98 E C -0.489 175.976 176.600 -0.227 0.000 0.906 98 E CA 0.232 56.496 56.400 -0.226 0.000 0.998 98 E CB 0.078 29.762 29.700 -0.026 0.000 1.002 98 E HN 0.585 nan 8.360 nan 0.000 0.501 99 H N -1.043 118.082 119.070 0.092 0.000 2.826 99 H HA -0.165 4.389 4.556 -0.002 0.000 0.306 99 H C 0.745 176.104 175.328 0.052 0.000 1.235 99 H CA 0.768 56.856 56.048 0.067 0.000 1.150 99 H CB -2.307 27.482 29.762 0.044 0.000 1.409 99 H HN 0.269 nan 8.280 nan 0.000 0.420 100 A N -0.248 122.663 122.820 0.151 0.000 2.055 100 A HA 0.214 4.532 4.320 -0.003 0.000 0.205 100 A C 1.220 178.835 177.584 0.052 0.000 1.235 100 A CA 0.177 52.267 52.037 0.089 0.000 0.822 100 A CB 0.473 19.516 19.000 0.073 0.000 0.903 100 A HN 0.188 nan 8.150 nan 0.000 0.473 101 L N 1.926 123.174 121.223 0.042 0.000 2.795 101 L HA -0.042 4.296 4.340 -0.003 0.000 0.290 101 L C -0.469 176.370 176.870 -0.052 0.000 1.206 101 L CA 0.519 55.319 54.840 -0.066 0.000 0.919 101 L CB -0.323 41.567 42.059 -0.282 0.000 1.227 101 L HN 0.320 nan 8.230 nan 0.000 0.483 102 D N 7.898 128.286 120.400 -0.019 0.000 2.485 102 D HA 0.271 4.909 4.640 -0.003 0.000 0.221 102 D C -1.632 174.674 176.300 0.011 0.000 1.112 102 D CA -2.166 51.838 54.000 0.007 0.000 0.911 102 D CB 1.172 41.989 40.800 0.029 0.000 1.019 102 D HN 0.411 nan 8.370 nan 0.000 0.516 103 P HA -0.185 nan 4.420 nan 0.000 0.217 103 P C 1.047 178.322 177.300 -0.042 0.000 1.148 103 P CA 0.809 63.866 63.100 -0.072 0.000 0.828 103 P CB 0.668 32.321 31.700 -0.079 0.000 0.783 104 E N -0.558 119.638 120.200 -0.006 0.000 2.058 104 E HA -0.201 4.147 4.350 -0.003 0.000 0.194 104 E C 2.104 178.720 176.600 0.027 0.000 0.997 104 E CA 1.094 57.496 56.400 0.004 0.000 0.801 104 E CB -1.189 28.521 29.700 0.017 0.000 0.746 104 E HN 0.362 nan 8.360 nan 0.000 0.450 105 Y N 1.143 121.402 120.300 -0.068 0.000 2.224 105 Y HA -0.182 4.366 4.550 -0.003 0.000 0.289 105 Y C 2.113 177.955 175.900 -0.097 0.000 1.146 105 Y CA 1.449 59.506 58.100 -0.072 0.000 1.182 105 Y CB -0.504 37.916 38.460 -0.067 0.000 0.983 105 Y HN 0.006 nan 8.280 nan 0.000 0.524 106 A N 0.775 123.476 122.820 -0.198 0.000 1.865 106 A HA -0.244 4.075 4.320 -0.003 0.000 0.217 106 A C 2.281 179.698 177.584 -0.277 0.000 1.191 106 A CA 2.183 54.039 52.037 -0.302 0.000 0.623 106 A CB -0.729 18.159 19.000 -0.187 0.000 0.826 106 A HN 0.511 nan 8.150 nan 0.000 0.444 107 K N -0.554 119.741 120.400 -0.175 0.000 2.113 107 K HA -0.223 4.095 4.320 -0.003 0.000 0.208 107 K C 2.140 178.645 176.600 -0.158 0.000 1.047 107 K CA 1.811 58.015 56.287 -0.138 0.000 0.928 107 K CB -0.158 32.288 32.500 -0.089 0.000 0.716 107 K HN 0.511 nan 8.250 nan 0.000 0.446 108 K N 1.190 121.473 120.400 -0.195 0.000 2.209 108 K HA -0.091 4.227 4.320 -0.003 0.000 0.204 108 K C 1.306 177.766 176.600 -0.233 0.000 1.048 108 K CA 0.927 57.103 56.287 -0.185 0.000 0.940 108 K CB 0.107 32.507 32.500 -0.166 0.000 0.729 108 K HN 0.086 nan 8.250 nan 0.000 0.451 109 L N -0.379 120.625 121.223 -0.364 0.000 2.629 109 L HA 0.266 4.604 4.340 -0.003 0.000 0.230 109 L C 0.789 177.539 176.870 -0.199 0.000 1.151 109 L CA 0.208 54.824 54.840 -0.374 0.000 0.924 109 L CB 0.229 41.847 42.059 -0.735 0.000 1.137 109 L HN 0.460 nan 8.230 nan 0.000 0.457 110 G N 0.369 109.079 108.800 -0.150 0.000 2.132 110 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.228 110 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.228 110 G C 0.023 174.869 174.900 -0.090 0.000 1.000 110 G CA -0.100 44.946 45.100 -0.090 0.000 0.693 110 G HN 0.117 nan 8.290 nan 0.000 0.515 111 V N 0.682 120.522 119.914 -0.122 0.000 2.509 111 V HA 0.478 4.596 4.120 -0.003 0.000 0.284 111 V C 0.371 176.415 176.094 -0.083 0.000 1.047 111 V CA -0.130 62.108 62.300 -0.102 0.000 0.952 111 V CB 1.823 33.568 31.823 -0.130 0.000 0.988 111 V HN 0.390 nan 8.190 nan 0.000 0.469 112 D N 3.177 123.540 120.400 -0.062 0.000 2.441 112 D HA 0.132 4.770 4.640 -0.003 0.000 0.221 112 D C 1.414 177.684 176.300 -0.051 0.000 1.156 112 D CA 0.234 54.203 54.000 -0.051 0.000 0.896 112 D CB 1.267 42.044 40.800 -0.038 0.000 1.028 112 D HN 0.709 nan 8.370 nan 0.000 0.509 113 T N 0.371 114.889 114.554 -0.060 0.000 2.777 113 T HA -0.177 4.171 4.350 -0.003 0.000 0.266 113 T C 1.221 175.895 174.700 -0.045 0.000 1.040 113 T CA 0.807 62.870 62.100 -0.062 0.000 1.141 113 T CB -0.125 68.701 68.868 -0.070 0.000 0.868 113 T HN 0.222 nan 8.240 nan 0.000 0.444 114 D N 1.537 121.914 120.400 -0.037 0.000 2.311 114 D HA -0.006 4.633 4.640 -0.003 0.000 0.212 114 D C 1.576 177.863 176.300 -0.022 0.000 0.972 114 D CA 0.900 54.883 54.000 -0.028 0.000 0.887 114 D CB -0.186 40.599 40.800 -0.025 0.000 0.915 114 D HN 0.465 nan 8.370 nan 0.000 0.497 115 S N -0.186 115.501 115.700 -0.022 0.000 2.593 115 S HA 0.139 4.607 4.470 -0.003 0.000 0.236 115 S C 0.376 174.970 174.600 -0.011 0.000 0.991 115 S CA -0.542 57.649 58.200 -0.016 0.000 0.963 115 S CB 0.702 63.892 63.200 -0.016 0.000 0.865 115 S HN 0.082 nan 8.310 nan 0.000 0.488 116 L N 2.951 124.166 121.223 -0.014 0.000 2.260 116 L HA 0.459 4.797 4.340 -0.003 0.000 0.289 116 L C -0.814 176.065 176.870 0.015 0.000 1.057 116 L CA -0.501 54.338 54.840 -0.001 0.000 0.811 116 L CB 0.209 42.256 42.059 -0.020 0.000 1.184 116 L HN -0.005 nan 8.230 nan 0.000 0.429 117 L N 5.957 127.199 121.223 0.031 0.000 2.426 117 L HA 0.413 4.751 4.340 -0.003 0.000 0.271 117 L C -0.136 176.781 176.870 0.079 0.000 1.169 117 L CA 0.446 55.310 54.840 0.040 0.000 0.836 117 L CB 1.170 43.248 42.059 0.032 0.000 1.112 117 L HN 0.375 nan 8.230 nan 0.000 0.465 118 V N 1.550 121.509 119.914 0.075 0.000 2.925 118 V HA 0.740 4.858 4.120 -0.003 0.000 0.311 118 V C -0.456 175.695 176.094 0.094 0.000 1.104 118 V CA -0.594 61.779 62.300 0.121 0.000 0.954 118 V CB 2.191 34.069 31.823 0.092 0.000 1.022 118 V HN 0.752 nan 8.190 nan 0.000 0.427 119 S N 2.602 118.372 115.700 0.116 0.000 2.540 119 S HA 0.587 5.055 4.470 -0.003 0.000 0.275 119 S C -1.238 173.426 174.600 0.106 0.000 1.123 119 S CA -0.549 57.700 58.200 0.081 0.000 0.907 119 S CB 1.954 65.186 63.200 0.053 0.000 1.081 119 S HN 0.756 nan 8.310 nan 0.000 0.476 120 Q N 3.203 123.059 119.800 0.094 0.000 2.907 120 Q HA 0.318 4.656 4.340 -0.003 0.000 0.262 120 Q C -2.538 173.528 176.000 0.110 0.000 0.997 120 Q CA -1.673 54.212 55.803 0.137 0.000 0.797 120 Q CB 1.178 29.987 28.738 0.119 0.000 1.228 120 Q HN 0.458 nan 8.270 nan 0.000 0.466 121 P HA -0.098 nan 4.420 nan 0.000 0.267 121 P C -0.016 177.325 177.300 0.069 0.000 1.195 121 P CA 0.225 63.363 63.100 0.062 0.000 0.773 121 P CB 0.839 32.567 31.700 0.046 0.000 0.837 122 D N -0.908 119.522 120.400 0.049 0.000 2.277 122 D HA 0.004 4.642 4.640 -0.003 0.000 0.209 122 D C 0.836 177.158 176.300 0.037 0.000 0.970 122 D CA 1.168 55.195 54.000 0.046 0.000 0.874 122 D CB 0.081 40.901 40.800 0.034 0.000 0.982 122 D HN 0.509 nan 8.370 nan 0.000 0.504 123 T N -3.995 110.577 114.554 0.029 0.000 2.865 123 T HA 0.529 4.877 4.350 -0.003 0.000 0.294 123 T C 1.296 176.007 174.700 0.018 0.000 1.119 123 T CA -0.403 61.710 62.100 0.021 0.000 1.007 123 T CB 1.694 70.572 68.868 0.016 0.000 1.225 123 T HN -0.097 nan 8.240 nan 0.000 0.515 124 G N 0.199 109.006 108.800 0.013 0.000 2.418 124 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.217 124 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.217 124 G C 1.066 175.973 174.900 0.012 0.000 1.158 124 G CA 0.897 46.004 45.100 0.011 0.000 0.771 124 G HN 0.776 nan 8.290 nan 0.000 0.545 125 E N 0.191 120.397 120.200 0.009 0.000 2.033 125 E HA -0.175 4.173 4.350 -0.003 0.000 0.199 125 E C 2.423 179.030 176.600 0.012 0.000 1.011 125 E CA 1.461 57.866 56.400 0.008 0.000 0.815 125 E CB -0.482 29.222 29.700 0.007 0.000 0.755 125 E HN 0.615 nan 8.360 nan 0.000 0.451 126 Q N 0.104 119.913 119.800 0.014 0.000 2.029 126 Q HA -0.301 4.037 4.340 -0.003 0.000 0.209 126 Q C 2.124 178.135 176.000 0.018 0.000 0.999 126 Q CA 2.136 57.949 55.803 0.016 0.000 0.857 126 Q CB -0.337 28.412 28.738 0.020 0.000 0.926 126 Q HN 0.303 nan 8.270 nan 0.000 0.415 127 A N 0.752 123.585 122.820 0.022 0.000 1.870 127 A HA -0.264 4.054 4.320 -0.003 0.000 0.219 127 A C 2.110 179.708 177.584 0.023 0.000 1.224 127 A CA 2.066 54.116 52.037 0.022 0.000 0.650 127 A CB -1.210 17.805 19.000 0.024 0.000 0.836 127 A HN 0.506 nan 8.150 nan 0.000 0.454 128 L N -1.287 119.957 121.223 0.035 0.000 2.012 128 L HA -0.231 4.107 4.340 -0.003 0.000 0.210 128 L C 2.715 179.600 176.870 0.027 0.000 1.073 128 L CA 1.970 56.839 54.840 0.048 0.000 0.748 128 L CB -0.625 41.462 42.059 0.046 0.000 0.891 128 L HN 0.600 nan 8.230 nan 0.000 0.431 129 E N 0.477 120.687 120.200 0.016 0.000 2.160 129 E HA -0.220 4.128 4.350 -0.003 0.000 0.195 129 E C 2.234 178.839 176.600 0.008 0.000 0.991 129 E CA 1.009 57.414 56.400 0.010 0.000 0.810 129 E CB 0.033 29.738 29.700 0.008 0.000 0.742 129 E HN 0.491 nan 8.360 nan 0.000 0.466 130 I N 0.129 120.704 120.570 0.009 0.000 2.500 130 I HA -0.145 4.023 4.170 -0.003 0.000 0.252 130 I C 2.381 178.497 176.117 -0.001 0.000 1.142 130 I CA 0.649 61.952 61.300 0.006 0.000 1.451 130 I CB -0.163 37.843 38.000 0.009 0.000 1.093 130 I HN 0.146 nan 8.210 nan 0.000 0.430 131 A N 0.474 123.291 122.820 -0.005 0.000 1.929 131 A HA -0.263 4.055 4.320 -0.003 0.000 0.216 131 A C 1.943 179.519 177.584 -0.014 0.000 1.176 131 A CA 2.100 54.124 52.037 -0.022 0.000 0.628 131 A CB -0.642 18.338 19.000 -0.032 0.000 0.816 131 A HN 0.427 nan 8.150 nan 0.000 0.444 132 D N -0.664 119.736 120.400 -0.000 0.000 2.084 132 D HA -0.173 4.465 4.640 -0.003 0.000 0.194 132 D C 2.058 178.356 176.300 -0.002 0.000 0.990 132 D CA 1.814 55.814 54.000 0.001 0.000 0.826 132 D CB -0.180 40.622 40.800 0.003 0.000 0.971 132 D HN 0.413 nan 8.370 nan 0.000 0.453 133 M N -0.237 119.362 119.600 -0.001 0.000 2.106 133 M HA -0.190 4.288 4.480 -0.003 0.000 0.259 133 M C 2.202 178.500 176.300 -0.003 0.000 1.068 133 M CA 1.199 56.498 55.300 -0.001 0.000 1.100 133 M CB -0.331 32.270 32.600 0.001 0.000 1.351 133 M HN 0.197 nan 8.290 nan 0.000 0.404 134 L N -0.865 120.355 121.223 -0.005 0.000 1.973 134 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 134 L C 2.502 179.366 176.870 -0.010 0.000 1.073 134 L CA 1.041 55.877 54.840 -0.007 0.000 0.746 134 L CB -0.909 41.144 42.059 -0.011 0.000 0.891 134 L HN 0.079 nan 8.230 nan 0.000 0.433 135 V N 0.707 120.612 119.914 -0.015 0.000 2.242 135 V HA -0.354 3.764 4.120 -0.003 0.000 0.257 135 V C 1.917 178.007 176.094 -0.008 0.000 1.073 135 V CA 2.423 64.714 62.300 -0.015 0.000 1.058 135 V CB -0.977 30.837 31.823 -0.016 0.000 0.664 135 V HN 0.613 nan 8.190 nan 0.000 0.451 136 R N 1.008 121.506 120.500 -0.004 0.000 4.054 136 R HA 0.115 4.453 4.340 -0.003 0.000 0.227 136 R C 0.987 177.286 176.300 -0.001 0.000 1.902 136 R CA 0.792 56.891 56.100 -0.001 0.000 1.590 136 R CB -0.423 29.878 30.300 0.000 0.000 1.245 136 R HN 0.601 nan 8.270 nan 0.000 0.647 137 S N -1.601 114.097 115.700 -0.002 0.000 2.733 137 S HA 0.197 4.665 4.470 -0.003 0.000 0.247 137 S C 1.380 175.978 174.600 -0.002 0.000 1.043 137 S CA 0.059 58.258 58.200 -0.002 0.000 1.066 137 S CB 0.654 63.853 63.200 -0.002 0.000 1.045 137 S HN 0.553 nan 8.310 nan 0.000 0.586 138 G N 1.344 110.142 108.800 -0.003 0.000 2.200 138 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.267 138 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.267 138 G C 0.994 175.892 174.900 -0.004 0.000 0.993 138 G CA 0.415 45.513 45.100 -0.003 0.000 0.701 138 G HN 1.292 nan 8.290 nan 0.000 0.524 139 A N -0.816 122.002 122.820 -0.004 0.000 1.984 139 A HA 0.586 4.904 4.320 -0.003 0.000 0.214 139 A C 1.343 178.924 177.584 -0.006 0.000 1.173 139 A CA 0.681 52.716 52.037 -0.005 0.000 0.673 139 A CB 0.104 19.102 19.000 -0.004 0.000 0.830 139 A HN 0.625 nan 8.150 nan 0.000 0.453 140 L N 0.596 121.815 121.223 -0.008 0.000 2.331 140 L HA 0.187 4.525 4.340 -0.003 0.000 0.278 140 L C 0.335 177.198 176.870 -0.013 0.000 1.106 140 L CA -0.531 54.303 54.840 -0.011 0.000 0.824 140 L CB 0.913 42.963 42.059 -0.015 0.000 1.142 140 L HN 0.195 nan 8.230 nan 0.000 0.443 141 D N 1.870 122.263 120.400 -0.012 0.000 2.201 141 D HA 0.236 4.874 4.640 -0.003 0.000 0.209 141 D C 0.055 176.344 176.300 -0.018 0.000 0.961 141 D CA 0.980 54.973 54.000 -0.013 0.000 0.861 141 D CB 0.721 41.514 40.800 -0.011 0.000 0.997 141 D HN 0.323 nan 8.370 nan 0.000 0.486 142 I N 0.165 120.723 120.570 -0.021 0.000 2.722 142 I HA 0.389 4.557 4.170 -0.003 0.000 0.295 142 I C -1.908 174.183 176.117 -0.044 0.000 1.161 142 I CA -0.938 60.343 61.300 -0.033 0.000 1.032 142 I CB 2.390 40.377 38.000 -0.021 0.000 1.244 142 I HN -0.241 nan 8.210 nan 0.000 0.421 143 I N 7.502 128.019 120.570 -0.089 0.000 2.499 143 I HA 0.518 4.686 4.170 -0.003 0.000 0.288 143 I C -1.651 174.333 176.117 -0.223 0.000 1.048 143 I CA -0.552 60.672 61.300 -0.128 0.000 1.062 143 I CB 1.853 39.767 38.000 -0.143 0.000 1.238 143 I HN 0.272 nan 8.210 nan 0.000 0.426 144 V N 8.199 127.967 119.914 -0.244 0.000 2.448 144 V HA 0.433 4.551 4.120 -0.003 0.000 0.295 144 V C -0.369 175.359 176.094 -0.609 0.000 1.025 144 V CA -0.512 61.562 62.300 -0.377 0.000 0.859 144 V CB 1.583 33.264 31.823 -0.237 0.000 0.988 144 V HN 0.448 nan 8.190 nan 0.000 0.431 145 I N 4.269 124.517 120.570 -0.537 0.000 2.312 145 I HA 0.352 4.520 4.170 -0.003 0.000 0.290 145 I C 0.178 176.098 176.117 -0.328 0.000 1.008 145 I CA -0.104 60.946 61.300 -0.417 0.000 1.226 145 I CB 1.065 38.930 38.000 -0.225 0.000 1.371 145 I HN 0.497 nan 8.210 nan 0.000 0.468 146 D N 4.528 124.688 120.400 -0.401 0.000 2.256 146 D HA 0.138 4.777 4.640 -0.003 0.000 0.250 146 D C 0.212 176.482 176.300 -0.049 0.000 1.093 146 D CA 0.354 54.251 54.000 -0.171 0.000 0.882 146 D CB 1.027 41.800 40.800 -0.045 0.000 1.185 146 D HN 0.544 nan 8.370 nan 0.000 0.437 147 S N 2.900 118.607 115.700 0.012 0.000 3.530 147 S HA -0.158 4.310 4.470 -0.003 0.000 0.472 147 S C 1.345 175.968 174.600 0.037 0.000 0.818 147 S CA 0.224 58.441 58.200 0.029 0.000 1.367 147 S CB -1.179 62.023 63.200 0.004 0.000 0.912 147 S HN 0.395 nan 8.310 nan 0.000 0.672 148 V N 3.309 123.262 119.914 0.066 0.000 2.418 148 V HA -0.377 3.741 4.120 -0.003 0.000 0.258 148 V C 2.756 178.855 176.094 0.009 0.000 1.088 148 V CA 2.935 65.260 62.300 0.043 0.000 1.091 148 V CB -1.520 30.317 31.823 0.023 0.000 0.669 148 V HN 1.067 nan 8.190 nan 0.000 0.461 149 A N -0.181 122.643 122.820 0.007 0.000 1.897 149 A HA 0.037 4.355 4.320 -0.003 0.000 0.215 149 A C 2.384 179.963 177.584 -0.007 0.000 1.181 149 A CA 1.563 53.597 52.037 -0.004 0.000 0.620 149 A CB -0.759 18.239 19.000 -0.004 0.000 0.821 149 A HN 0.653 nan 8.150 nan 0.000 0.443 150 A N -0.372 122.443 122.820 -0.009 0.000 2.234 150 A HA 0.039 4.357 4.320 -0.003 0.000 0.216 150 A C 1.423 178.999 177.584 -0.013 0.000 1.167 150 A CA 0.839 52.863 52.037 -0.022 0.000 0.698 150 A CB -0.716 18.258 19.000 -0.043 0.000 0.779 150 A HN 0.463 nan 8.150 nan 0.000 0.475 151 L N 1.421 122.643 121.223 -0.002 0.000 2.855 151 L HA 0.083 4.422 4.340 -0.003 0.000 0.245 151 L C 0.690 177.559 176.870 -0.002 0.000 1.276 151 L CA -0.685 54.157 54.840 0.003 0.000 1.118 151 L CB -0.815 41.249 42.059 0.008 0.000 1.444 151 L HN 0.356 nan 8.230 nan 0.000 0.440 152 V N -1.795 118.117 119.914 -0.003 0.000 2.814 152 V HA 0.132 4.250 4.120 -0.003 0.000 0.307 152 V C -2.062 174.032 176.094 0.001 0.000 1.089 152 V CA -1.455 60.843 62.300 -0.003 0.000 1.212 152 V CB -0.216 31.605 31.823 -0.002 0.000 0.912 152 V HN 0.120 nan 8.190 nan 0.000 0.497 153 P HA 0.178 nan 4.420 nan 0.000 0.271 153 P C 0.611 177.914 177.300 0.004 0.000 1.233 153 P CA -0.270 62.831 63.100 0.002 0.000 0.789 153 P CB 0.429 32.129 31.700 0.000 0.000 0.951 154 R N 1.641 122.145 120.500 0.006 0.000 2.073 154 R HA -0.113 4.226 4.340 -0.003 0.000 0.229 154 R C 1.915 178.219 176.300 0.007 0.000 1.120 154 R CA 1.703 57.807 56.100 0.008 0.000 0.967 154 R CB -0.950 29.355 30.300 0.008 0.000 0.862 154 R HN 0.509 nan 8.270 nan 0.000 0.436 155 A N 1.117 123.940 122.820 0.005 0.000 1.917 155 A HA -0.251 4.067 4.320 -0.003 0.000 0.219 155 A C 2.034 179.621 177.584 0.004 0.000 1.182 155 A CA 1.850 53.889 52.037 0.004 0.000 0.633 155 A CB -0.621 18.381 19.000 0.003 0.000 0.819 155 A HN 0.601 nan 8.150 nan 0.000 0.448 156 E N -0.435 119.767 120.200 0.004 0.000 2.047 156 E HA -0.140 4.208 4.350 -0.003 0.000 0.191 156 E C 1.916 178.519 176.600 0.005 0.000 0.987 156 E CA 1.013 57.415 56.400 0.003 0.000 0.799 156 E CB -0.197 29.505 29.700 0.002 0.000 0.752 156 E HN 0.678 nan 8.360 nan 0.000 0.449 157 I N 1.329 121.903 120.570 0.007 0.000 2.058 157 I HA -0.255 3.913 4.170 -0.003 0.000 0.235 157 I C 0.869 176.992 176.117 0.010 0.000 1.053 157 I CA 1.118 62.424 61.300 0.010 0.000 1.313 157 I CB -0.375 37.632 38.000 0.013 0.000 1.039 157 I HN 0.117 nan 8.210 nan 0.000 0.396 158 E N 1.171 121.376 120.200 0.009 0.000 2.437 158 E HA 0.086 4.434 4.350 -0.003 0.000 0.263 158 E C 0.291 176.896 176.600 0.007 0.000 1.030 158 E CA -0.080 56.326 56.400 0.009 0.000 0.934 158 E CB 0.161 29.866 29.700 0.008 0.000 0.943 158 E HN 0.387 nan 8.360 nan 0.000 0.444 159 G N 2.843 111.647 108.800 0.007 0.000 2.255 159 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.267 159 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.267 159 G C -0.313 174.590 174.900 0.005 0.000 1.177 159 G CA 0.087 45.190 45.100 0.006 0.000 1.027 159 G HN 0.437 nan 8.290 nan 0.000 0.437 160 E N 0.847 121.050 120.200 0.004 0.000 2.331 160 E HA 0.504 4.852 4.350 -0.003 0.000 0.275 160 E C 0.701 177.303 176.600 0.003 0.000 0.895 160 E CA -0.845 55.557 56.400 0.003 0.000 0.753 160 E CB 1.692 31.394 29.700 0.003 0.000 1.216 160 E HN 0.642 nan 8.360 nan 0.000 0.434 161 M N 0.455 120.056 119.600 0.002 0.000 2.113 161 M HA 0.360 4.838 4.480 -0.003 0.000 0.288 161 M C 1.106 177.407 176.300 0.001 0.000 1.225 161 M CA 0.975 56.276 55.300 0.002 0.000 1.148 161 M CB -0.478 32.123 32.600 0.002 0.000 1.388 161 M HN 0.660 nan 8.290 nan 0.000 0.469 162 G N 0.205 109.005 108.800 0.001 0.000 3.474 162 G HA2 0.466 4.424 3.960 -0.003 0.000 0.269 162 G HA3 0.466 4.424 3.960 -0.003 0.000 0.269 162 G C -0.071 174.829 174.900 0.001 0.000 1.339 162 G CA 0.861 45.961 45.100 0.001 0.000 1.258 162 G HN 1.405 nan 8.290 nan 0.000 0.560 163 D N -1.435 118.965 120.400 0.001 0.000 2.649 163 D HA 0.704 5.342 4.640 -0.003 0.000 0.249 163 D C 0.854 177.155 176.300 0.001 0.000 1.112 163 D CA -0.037 53.963 54.000 0.001 0.000 0.850 163 D CB 0.438 41.239 40.800 0.001 0.000 1.399 163 D HN 1.109 nan 8.370 nan 0.000 0.503 164 S N -1.196 114.504 115.700 0.001 0.000 3.482 164 S HA -0.029 4.439 4.470 -0.003 0.000 0.294 164 S C 1.013 175.614 174.600 0.001 0.000 1.244 164 S CA 1.876 60.076 58.200 0.001 0.000 0.911 164 S CB -2.712 60.488 63.200 0.001 0.000 1.070 164 S HN 2.382 nan 8.310 nan 0.000 0.614 165 H N -0.408 118.662 119.070 0.000 0.000 3.792 165 H HA 0.624 5.178 4.556 -0.003 0.000 0.216 165 H C 1.293 176.621 175.328 -0.000 0.000 1.525 165 H CA 1.131 57.179 56.048 -0.000 0.000 1.309 165 H CB -0.688 29.073 29.762 -0.000 0.000 1.540 165 H HN 1.436 nan 8.280 nan 0.000 0.711 166 V N 0.793 120.707 119.914 -0.000 0.000 3.816 166 V HA 0.437 4.555 4.120 -0.003 0.000 0.281 166 V C 1.609 177.703 176.094 -0.000 0.000 1.027 166 V CA 0.659 62.959 62.300 0.000 0.000 1.032 166 V CB 1.090 32.913 31.823 0.001 0.000 1.226 166 V HN 0.693 nan 8.190 nan 0.000 0.448 167 G N 1.186 109.986 108.800 0.000 0.000 3.939 167 G HA2 0.245 4.203 3.960 -0.003 0.000 0.268 167 G HA3 0.245 4.203 3.960 -0.003 0.000 0.268 167 G C 0.469 175.370 174.900 0.001 0.000 1.172 167 G CA 0.018 45.118 45.100 0.000 0.000 1.614 167 G HN 0.644 nan 8.290 nan 0.000 0.639 168 L N 0.324 121.547 121.223 -0.000 0.000 2.141 168 L HA -0.033 4.305 4.340 -0.003 0.000 0.209 168 L C 2.555 179.424 176.870 -0.002 0.000 1.094 168 L CA 1.837 56.677 54.840 -0.000 0.000 0.763 168 L CB -0.291 41.767 42.059 -0.000 0.000 0.908 168 L HN 0.501 nan 8.230 nan 0.000 0.437 169 Q N -0.910 118.887 119.800 -0.005 0.000 2.167 169 Q HA -0.148 4.190 4.340 -0.003 0.000 0.202 169 Q C 1.962 177.955 176.000 -0.012 0.000 0.970 169 Q CA 1.430 57.228 55.803 -0.009 0.000 0.855 169 Q CB -0.032 28.700 28.738 -0.010 0.000 0.911 169 Q HN 0.636 nan 8.270 nan 0.000 0.438 170 A N 0.353 123.169 122.820 -0.007 0.000 2.021 170 A HA -0.049 4.269 4.320 -0.003 0.000 0.216 170 A C 1.982 179.569 177.584 0.006 0.000 1.163 170 A CA 0.683 52.718 52.037 -0.004 0.000 0.676 170 A CB -0.261 18.741 19.000 0.003 0.000 0.818 170 A HN 0.294 nan 8.150 nan 0.000 0.453 171 R N -0.736 119.768 120.500 0.006 0.000 2.090 171 R HA -0.035 4.303 4.340 -0.003 0.000 0.228 171 R C 2.012 178.313 176.300 0.002 0.000 1.110 171 R CA 1.206 57.312 56.100 0.011 0.000 0.973 171 R CB -0.328 29.977 30.300 0.008 0.000 0.869 171 R HN 0.456 nan 8.270 nan 0.000 0.440 172 L N 0.622 121.841 121.223 -0.006 0.000 1.989 172 L HA -0.187 4.152 4.340 -0.003 0.000 0.211 172 L C 2.240 179.092 176.870 -0.030 0.000 1.071 172 L CA 1.931 56.763 54.840 -0.014 0.000 0.749 172 L CB -0.408 41.643 42.059 -0.013 0.000 0.890 172 L HN 0.203 nan 8.230 nan 0.000 0.431 173 M N -1.244 118.331 119.600 -0.041 0.000 2.296 173 M HA -0.129 4.349 4.480 -0.003 0.000 0.265 173 M C 2.124 178.373 176.300 -0.084 0.000 1.064 173 M CA 1.627 56.876 55.300 -0.085 0.000 1.109 173 M CB -0.261 32.280 32.600 -0.099 0.000 1.396 173 M HN 0.327 nan 8.290 nan 0.000 0.430 174 S N -0.186 115.506 115.700 -0.012 0.000 2.348 174 S HA -0.104 4.364 4.470 -0.003 0.000 0.219 174 S C 1.762 176.353 174.600 -0.015 0.000 1.033 174 S CA 1.168 59.402 58.200 0.057 0.000 0.974 174 S CB -0.247 63.022 63.200 0.114 0.000 0.868 174 S HN 0.572 nan 8.310 nan 0.000 0.459 175 Q N 1.034 120.827 119.800 -0.011 0.000 2.096 175 Q HA -0.113 4.225 4.340 -0.003 0.000 0.204 175 Q C 2.461 178.419 176.000 -0.069 0.000 0.982 175 Q CA 1.520 57.310 55.803 -0.023 0.000 0.850 175 Q CB -0.409 28.323 28.738 -0.009 0.000 0.901 175 Q HN 0.572 nan 8.270 nan 0.000 0.422 176 A N 0.859 123.630 122.820 -0.081 0.000 1.902 176 A HA -0.158 4.160 4.320 -0.003 0.000 0.217 176 A C 2.045 179.536 177.584 -0.156 0.000 1.181 176 A CA 1.186 53.171 52.037 -0.086 0.000 0.623 176 A CB -0.620 18.346 19.000 -0.056 0.000 0.818 176 A HN 0.302 nan 8.150 nan 0.000 0.443 177 L N -1.339 119.704 121.223 -0.300 0.000 2.240 177 L HA -0.073 4.265 4.340 -0.003 0.000 0.211 177 L C 2.716 179.162 176.870 -0.708 0.000 1.106 177 L CA 0.950 55.470 54.840 -0.534 0.000 0.793 177 L CB -0.399 41.172 42.059 -0.813 0.000 0.927 177 L HN 0.464 nan 8.230 nan 0.000 0.446 178 R N 1.516 121.700 120.500 -0.528 0.000 2.091 178 R HA -0.219 4.119 4.340 -0.003 0.000 0.238 178 R C 2.194 178.436 176.300 -0.096 0.000 1.136 178 R CA 2.093 58.067 56.100 -0.210 0.000 0.959 178 R CB 0.008 30.315 30.300 0.012 0.000 0.856 178 R HN 0.449 nan 8.270 nan 0.000 0.437 179 K N -0.957 119.388 120.400 -0.091 0.000 2.284 179 K HA 0.008 4.326 4.320 -0.003 0.000 0.198 179 K C 2.061 178.639 176.600 -0.037 0.000 1.048 179 K CA 0.558 56.821 56.287 -0.039 0.000 0.987 179 K CB -0.174 32.312 32.500 -0.023 0.000 0.800 179 K HN 0.126 nan 8.250 nan 0.000 0.486 180 M N 2.647 122.211 119.600 -0.060 0.000 2.156 180 M HA -0.146 4.332 4.480 -0.003 0.000 0.264 180 M C 1.871 178.167 176.300 -0.007 0.000 1.067 180 M CA 2.116 57.403 55.300 -0.022 0.000 1.131 180 M CB -0.358 32.244 32.600 0.003 0.000 1.368 180 M HN 0.404 nan 8.290 nan 0.000 0.416 181 T N -1.650 112.890 114.554 -0.025 0.000 2.699 181 T HA -0.139 4.209 4.350 -0.003 0.000 0.268 181 T C 1.843 176.566 174.700 0.038 0.000 1.036 181 T CA 1.544 63.661 62.100 0.028 0.000 1.147 181 T CB -1.789 67.118 68.868 0.064 0.000 0.862 181 T HN 0.544 nan 8.240 nan 0.000 0.446 182 G N 1.914 110.732 108.800 0.030 0.000 2.545 182 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.217 182 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.217 182 G C 1.995 176.910 174.900 0.024 0.000 1.218 182 G CA 1.609 46.729 45.100 0.032 0.000 0.787 182 G HN 0.806 nan 8.290 nan 0.000 0.571 183 A N 0.537 123.366 122.820 0.015 0.000 1.892 183 A HA -0.029 4.289 4.320 -0.003 0.000 0.218 183 A C 2.511 180.102 177.584 0.013 0.000 1.188 183 A CA 1.698 53.742 52.037 0.011 0.000 0.631 183 A CB -0.607 18.396 19.000 0.005 0.000 0.822 183 A HN 0.386 nan 8.150 nan 0.000 0.447 184 L N -0.688 120.544 121.223 0.016 0.000 2.089 184 L HA -0.279 4.060 4.340 -0.003 0.000 0.213 184 L C 2.512 179.395 176.870 0.021 0.000 1.079 184 L CA 1.885 56.736 54.840 0.017 0.000 0.758 184 L CB -0.572 41.505 42.059 0.029 0.000 0.891 184 L HN 0.614 nan 8.230 nan 0.000 0.433 185 N N -0.294 118.423 118.700 0.028 0.000 2.135 185 N HA -0.153 4.585 4.740 -0.003 0.000 0.186 185 N C 1.649 177.170 175.510 0.020 0.000 1.027 185 N CA 1.193 54.260 53.050 0.028 0.000 0.849 185 N CB 0.052 38.561 38.487 0.036 0.000 1.002 185 N HN 0.211 nan 8.380 nan 0.000 0.425 186 N N 0.023 118.734 118.700 0.018 0.000 2.084 186 N HA -0.147 4.591 4.740 -0.003 0.000 0.190 186 N C 1.827 177.343 175.510 0.009 0.000 1.030 186 N CA 1.653 54.711 53.050 0.013 0.000 0.849 186 N CB -0.729 37.765 38.487 0.012 0.000 1.012 186 N HN 0.436 nan 8.380 nan 0.000 0.423 187 S N -0.530 115.174 115.700 0.007 0.000 2.368 187 S HA 0.036 4.504 4.470 -0.003 0.000 0.224 187 S C 1.675 176.276 174.600 0.002 0.000 1.029 187 S CA 1.449 59.651 58.200 0.003 0.000 0.988 187 S CB -0.509 62.691 63.200 -0.000 0.000 0.838 187 S HN 0.509 nan 8.310 nan 0.000 0.462 188 G N 0.504 109.306 108.800 0.005 0.000 2.157 188 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.239 188 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.239 188 G C 0.111 175.011 174.900 -0.001 0.000 0.982 188 G CA 0.147 45.249 45.100 0.004 0.000 0.650 188 G HN 0.717 nan 8.290 nan 0.000 0.527 189 T N 1.746 116.297 114.554 -0.005 0.000 2.907 189 T HA 0.502 4.850 4.350 -0.003 0.000 0.298 189 T C 0.466 175.156 174.700 -0.017 0.000 1.017 189 T CA 0.697 62.788 62.100 -0.015 0.000 1.118 189 T CB 1.465 70.319 68.868 -0.023 0.000 0.948 189 T HN 0.188 nan 8.240 nan 0.000 0.531 190 T N 2.849 117.388 114.554 -0.025 0.000 2.767 190 T HA 0.558 4.906 4.350 -0.003 0.000 0.288 190 T C 0.020 174.681 174.700 -0.065 0.000 0.963 190 T CA -0.598 61.486 62.100 -0.027 0.000 1.019 190 T CB 0.847 69.704 68.868 -0.019 0.000 0.923 190 T HN 0.695 nan 8.240 nan 0.000 0.468 191 A N 4.708 127.480 122.820 -0.081 0.000 2.256 191 A HA 0.644 4.962 4.320 -0.003 0.000 0.317 191 A C -0.048 177.392 177.584 -0.241 0.000 1.318 191 A CA -0.670 51.240 52.037 -0.211 0.000 0.894 191 A CB -0.025 18.838 19.000 -0.229 0.000 1.165 191 A HN 0.886 nan 8.150 nan 0.000 0.525 192 I N 2.924 123.331 120.570 -0.273 0.000 2.304 192 I HA 0.264 4.432 4.170 -0.003 0.000 0.291 192 I C -0.925 175.012 176.117 -0.300 0.000 1.018 192 I CA -0.165 61.030 61.300 -0.174 0.000 1.260 192 I CB 0.669 38.616 38.000 -0.088 0.000 1.390 192 I HN 0.505 nan 8.210 nan 0.000 0.475 193 F N 6.533 126.474 119.950 -0.016 0.000 2.408 193 F HA 0.435 4.960 4.527 -0.002 0.000 0.344 193 F C 0.485 176.284 175.800 -0.001 0.000 1.112 193 F CA -0.419 57.567 58.000 -0.024 0.000 1.096 193 F CB 1.121 40.118 39.000 -0.005 0.000 1.129 193 F HN 0.252 nan 8.300 nan 0.000 0.486 194 I N 3.748 124.398 120.570 0.133 0.000 2.307 194 I HA 0.146 4.314 4.170 -0.003 0.000 0.287 194 I C -0.342 175.850 176.117 0.125 0.000 1.054 194 I CA -0.494 60.870 61.300 0.108 0.000 1.218 194 I CB 0.623 38.661 38.000 0.064 0.000 1.398 194 I HN 0.462 nan 8.210 nan 0.000 0.475 195 N N 6.172 124.963 118.700 0.151 0.000 2.558 195 N HA 0.130 4.868 4.740 -0.003 0.000 0.233 195 N C -0.451 175.137 175.510 0.130 0.000 1.038 195 N CA -0.267 52.862 53.050 0.132 0.000 0.934 195 N CB 0.385 38.959 38.487 0.146 0.000 1.175 195 N HN 0.316 nan 8.380 nan 0.000 0.512 196 N N 3.378 122.131 118.700 0.087 0.000 2.466 196 N HA 0.061 4.799 4.740 -0.003 0.000 0.263 196 N C 1.079 176.623 175.510 0.056 0.000 1.178 196 N CA 0.018 53.115 53.050 0.078 0.000 0.983 196 N CB 0.565 39.085 38.487 0.055 0.000 1.331 196 N HN 0.522 nan 8.380 nan 0.000 0.500 197 L N 1.300 122.564 121.223 0.068 0.000 2.622 197 L HA 0.103 4.442 4.340 -0.003 0.000 0.233 197 L C 1.741 178.610 176.870 -0.000 0.000 1.156 197 L CA 1.161 56.007 54.840 0.009 0.000 0.866 197 L CB -2.071 39.985 42.059 -0.005 0.000 0.980 197 L HN 0.616 nan 8.230 nan 0.000 0.448 198 R N -0.257 120.254 120.500 0.020 0.000 3.016 198 R HA 0.501 4.840 4.340 -0.003 0.000 0.285 198 R C 1.132 177.434 176.300 0.003 0.000 1.041 198 R CA 1.575 57.683 56.100 0.013 0.000 1.196 198 R CB -1.248 29.065 30.300 0.022 0.000 1.160 198 R HN 2.385 nan 8.270 nan 0.000 0.530 209 E N -0.756 119.423 120.200 -0.035 0.000 2.314 209 E HA 0.624 4.973 4.350 -0.003 0.000 0.262 209 E C 0.688 177.245 176.600 -0.070 0.000 1.093 209 E CA 0.418 56.787 56.400 -0.052 0.000 0.908 209 E CB -0.188 29.489 29.700 -0.039 0.000 1.091 209 E HN 1.182 nan 8.360 nan 0.000 0.425 210 T N 0.694 115.186 114.554 -0.104 0.000 2.891 210 T HA 0.521 4.869 4.350 -0.003 0.000 0.258 210 T C 1.276 175.926 174.700 -0.083 0.000 0.942 210 T CA 1.402 63.425 62.100 -0.128 0.000 1.200 210 T CB -1.874 66.865 68.868 -0.215 0.000 0.922 210 T HN 2.070 nan 8.240 nan 0.000 0.585 211 T N 0.800 115.318 114.554 -0.059 0.000 4.595 211 T HA 0.245 4.593 4.350 -0.003 0.000 0.311 211 T C 2.278 176.958 174.700 -0.033 0.000 1.052 211 T CA 2.200 64.278 62.100 -0.038 0.000 2.205 211 T CB -2.517 66.335 68.868 -0.027 0.000 1.872 211 T HN 2.716 nan 8.240 nan 0.000 0.961 212 T N -2.337 112.196 114.554 -0.034 0.000 12.481 212 T HA -0.009 4.339 4.350 -0.003 0.000 0.418 212 T C 2.791 177.474 174.700 -0.027 0.000 1.450 212 T CA 2.688 64.772 62.100 -0.026 0.000 2.393 212 T CB -1.934 66.923 68.868 -0.020 0.000 2.837 212 T HN 2.370 nan 8.240 nan 0.000 0.792 213 G N 0.286 109.064 108.800 -0.036 0.000 2.603 213 G HA2 0.425 4.384 3.960 -0.003 0.000 0.214 213 G HA3 0.425 4.384 3.960 -0.003 0.000 0.214 213 G C 1.640 176.502 174.900 -0.062 0.000 1.140 213 G CA 0.947 46.019 45.100 -0.048 0.000 0.800 213 G HN 1.581 nan 8.290 nan 0.000 0.533 214 G N 0.180 108.942 108.800 -0.064 0.000 2.882 214 G HA2 0.258 4.216 3.960 -0.003 0.000 0.206 214 G HA3 0.258 4.216 3.960 -0.003 0.000 0.206 214 G C 1.547 176.403 174.900 -0.073 0.000 1.155 214 G CA 1.339 46.395 45.100 -0.073 0.000 0.800 214 G HN 0.669 nan 8.290 nan 0.000 0.524 215 K N 0.359 120.733 120.400 -0.043 0.000 2.076 215 K HA 0.510 4.828 4.320 -0.003 0.000 0.204 215 K C 2.541 179.166 176.600 0.041 0.000 1.051 215 K CA 1.322 57.593 56.287 -0.026 0.000 0.949 215 K CB -0.558 31.949 32.500 0.013 0.000 0.726 215 K HN 0.412 nan 8.250 nan 0.000 0.443 216 A N -0.076 122.797 122.820 0.089 0.000 2.123 216 A HA 0.308 4.626 4.320 -0.003 0.000 0.214 216 A C 2.116 179.840 177.584 0.233 0.000 1.152 216 A CA 1.091 53.255 52.037 0.211 0.000 0.728 216 A CB -0.105 19.014 19.000 0.199 0.000 0.814 216 A HN 0.394 nan 8.150 nan 0.000 0.464 217 L N -0.422 120.841 121.223 0.067 0.000 2.341 217 L HA 0.104 4.442 4.340 -0.003 0.000 0.214 217 L C 2.012 178.888 176.870 0.009 0.000 1.115 217 L CA 1.627 56.482 54.840 0.024 0.000 0.820 217 L CB -0.379 41.613 42.059 -0.112 0.000 0.944 217 L HN 0.344 nan 8.230 nan 0.000 0.452 218 K N -1.015 119.322 120.400 -0.105 0.000 2.147 218 K HA -0.178 4.140 4.320 -0.003 0.000 0.205 218 K C 1.748 178.142 176.600 -0.344 0.000 1.049 218 K CA 1.643 57.767 56.287 -0.271 0.000 0.936 218 K CB -0.134 32.073 32.500 -0.488 0.000 0.722 218 K HN 0.337 nan 8.250 nan 0.000 0.446 219 F N -1.031 118.891 119.950 -0.048 0.000 2.530 219 F HA 0.039 4.564 4.527 -0.004 0.000 0.292 219 F C 1.593 177.297 175.800 -0.160 0.000 1.109 219 F CA 0.345 58.263 58.000 -0.138 0.000 1.450 219 F CB -0.213 38.637 39.000 -0.250 0.000 1.114 219 F HN -0.035 nan 8.300 nan 0.000 0.560 220 Y N 0.280 120.665 120.300 0.142 0.000 2.519 220 Y HA 0.358 4.905 4.550 -0.004 0.000 0.287 220 Y C 1.602 177.544 175.900 0.070 0.000 1.128 220 Y CA -0.322 57.830 58.100 0.088 0.000 1.282 220 Y CB -0.801 37.687 38.460 0.047 0.000 1.027 220 Y HN -0.109 nan 8.280 nan 0.000 0.551 221 A N -0.635 122.297 122.820 0.186 0.000 2.346 221 A HA 0.317 4.635 4.320 -0.003 0.000 0.252 221 A C 1.204 178.848 177.584 0.100 0.000 1.089 221 A CA 0.445 52.565 52.037 0.139 0.000 0.797 221 A CB 0.237 19.301 19.000 0.106 0.000 1.047 221 A HN 0.243 nan 8.150 nan 0.000 0.494 222 S N -1.222 114.528 115.700 0.083 0.000 2.520 222 S HA 0.325 4.793 4.470 -0.003 0.000 0.219 222 S C -0.147 174.467 174.600 0.024 0.000 1.028 222 S CA 0.174 58.406 58.200 0.053 0.000 0.921 222 S CB 0.423 63.656 63.200 0.055 0.000 0.844 222 S HN 0.549 nan 8.310 nan 0.000 0.495 223 V N 2.114 122.047 119.914 0.032 0.000 2.891 223 V HA 0.484 4.602 4.120 -0.003 0.000 0.304 223 V C -1.212 174.896 176.094 0.023 0.000 1.171 223 V CA -0.798 61.507 62.300 0.009 0.000 0.943 223 V CB 2.224 34.051 31.823 0.007 0.000 1.037 223 V HN 0.124 nan 8.190 nan 0.000 0.427 224 R N 4.478 124.979 120.500 0.002 0.000 2.502 224 R HA 0.711 5.050 4.340 -0.003 0.000 0.300 224 R C -1.557 174.699 176.300 -0.074 0.000 0.984 224 R CA -0.671 55.437 56.100 0.012 0.000 0.882 224 R CB 2.220 32.565 30.300 0.075 0.000 1.180 224 R HN 0.545 nan 8.270 nan 0.000 0.444 225 L N 2.193 123.324 121.223 -0.154 0.000 2.307 225 L HA 0.341 4.679 4.340 -0.003 0.000 0.284 225 L C -0.017 176.489 176.870 -0.606 0.000 1.023 225 L CA -0.673 54.023 54.840 -0.239 0.000 0.810 225 L CB 1.669 43.659 42.059 -0.114 0.000 1.231 225 L HN 0.534 nan 8.230 nan 0.000 0.423 226 D N 3.638 123.706 120.400 -0.554 0.000 2.499 226 D HA 0.188 4.826 4.640 -0.003 0.000 0.225 226 D C -0.627 175.506 176.300 -0.279 0.000 1.124 226 D CA -0.316 53.257 54.000 -0.712 0.000 0.938 226 D CB 1.099 41.745 40.800 -0.257 0.000 1.014 226 D HN 0.089 nan 8.370 nan 0.000 0.517 227 V N 4.264 124.040 119.914 -0.231 0.000 2.530 227 V HA 0.361 4.479 4.120 -0.003 0.000 0.282 227 V C 0.708 176.786 176.094 -0.026 0.000 1.048 227 V CA -0.196 62.058 62.300 -0.076 0.000 0.997 227 V CB 1.223 33.039 31.823 -0.012 0.000 0.987 227 V HN 0.416 nan 8.190 nan 0.000 0.477 228 R N 3.325 123.802 120.500 -0.039 0.000 2.740 228 R HA 0.602 4.940 4.340 -0.003 0.000 0.273 228 R C -0.898 175.373 176.300 -0.049 0.000 0.998 228 R CA -1.035 55.054 56.100 -0.018 0.000 0.900 228 R CB 2.088 32.385 30.300 -0.005 0.000 1.223 228 R HN 0.734 nan 8.270 nan 0.000 0.466 229 R N 3.252 123.735 120.500 -0.028 0.000 2.312 229 R HA 0.299 4.638 4.340 -0.003 0.000 0.311 229 R C 0.771 177.049 176.300 -0.037 0.000 1.004 229 R CA -0.052 56.025 56.100 -0.039 0.000 0.902 229 R CB 0.711 31.000 30.300 -0.018 0.000 1.073 229 R HN 0.737 nan 8.270 nan 0.000 0.457 230 I N -1.593 118.947 120.570 -0.050 0.000 4.456 230 I HA 0.511 4.679 4.170 -0.003 0.000 0.329 230 I C 0.014 176.115 176.117 -0.025 0.000 1.313 230 I CA -0.059 61.219 61.300 -0.036 0.000 1.205 230 I CB 0.562 38.535 38.000 -0.045 0.000 1.179 230 I HN 0.573 nan 8.210 nan 0.000 0.419 231 E N 0.900 121.084 120.200 -0.027 0.000 2.401 231 E HA 0.548 4.896 4.350 -0.003 0.000 0.280 231 E C -0.795 175.798 176.600 -0.011 0.000 1.039 231 E CA -0.266 56.125 56.400 -0.014 0.000 0.814 231 E CB 1.209 30.902 29.700 -0.011 0.000 1.275 231 E HN 0.105 nan 8.360 nan 0.000 0.448 232 T N 1.653 116.205 114.554 -0.003 0.000 2.770 232 T HA 0.558 4.906 4.350 -0.003 0.000 0.297 232 T C -0.301 174.401 174.700 0.004 0.000 0.997 232 T CA -0.363 61.737 62.100 0.000 0.000 0.949 232 T CB -0.686 68.182 68.868 0.001 0.000 0.941 232 T HN 0.515 nan 8.240 nan 0.000 0.457 233 L N 6.307 127.534 121.223 0.007 0.000 2.477 233 L HA 0.314 4.652 4.340 -0.003 0.000 0.272 233 L C 1.504 178.379 176.870 0.008 0.000 1.157 233 L CA 0.083 54.928 54.840 0.009 0.000 0.889 233 L CB 0.480 42.547 42.059 0.013 0.000 1.158 233 L HN 0.775 nan 8.230 nan 0.000 0.473 234 K N 0.889 121.294 120.400 0.009 0.000 2.511 234 K HA 0.261 4.580 4.320 -0.003 0.000 0.206 234 K C 0.934 177.538 176.600 0.006 0.000 1.333 234 K CA 0.653 56.944 56.287 0.007 0.000 0.957 234 K CB 0.373 32.878 32.500 0.007 0.000 1.172 234 K HN 0.544 nan 8.250 nan 0.000 0.547 235 D N 0.629 121.033 120.400 0.008 0.000 3.821 235 D HA -0.263 4.375 4.640 -0.003 0.000 0.204 235 D C 1.204 177.507 176.300 0.006 0.000 1.303 235 D CA 2.216 56.219 54.000 0.005 0.000 2.340 235 D CB -1.964 38.836 40.800 -0.001 0.000 1.233 235 D HN 0.558 nan 8.370 nan 0.000 0.420 236 G N -2.814 105.989 108.800 0.006 0.000 2.446 236 G HA2 0.684 4.642 3.960 -0.003 0.000 0.202 236 G HA3 0.684 4.642 3.960 -0.003 0.000 0.202 236 G C 1.273 176.177 174.900 0.008 0.000 1.842 236 G CA 1.874 46.978 45.100 0.007 0.000 0.703 236 G HN 1.895 nan 8.290 nan 0.000 0.731 237 T N 1.227 115.786 114.554 0.007 0.000 4.242 237 T HA 0.504 4.852 4.350 -0.003 0.000 0.288 237 T C -0.789 173.914 174.700 0.006 0.000 0.931 237 T CA 0.125 62.229 62.100 0.007 0.000 1.071 237 T CB -0.040 68.833 68.868 0.007 0.000 1.054 237 T HN 0.442 nan 8.240 nan 0.000 0.481 238 D N 0.119 120.522 120.400 0.005 0.000 2.732 238 D HA 0.611 5.249 4.640 -0.003 0.000 0.229 238 D C -0.075 176.228 176.300 0.005 0.000 1.152 238 D CA -0.849 53.154 54.000 0.005 0.000 0.854 238 D CB 1.206 42.009 40.800 0.005 0.000 1.590 238 D HN 0.232 nan 8.370 nan 0.000 0.468 239 A N 1.053 123.876 122.820 0.004 0.000 2.505 239 A HA 0.440 4.758 4.320 -0.003 0.000 0.271 239 A C 0.620 178.207 177.584 0.005 0.000 1.112 239 A CA -0.055 51.984 52.037 0.003 0.000 0.781 239 A CB -0.201 18.800 19.000 0.001 0.000 1.059 239 A HN 0.480 nan 8.150 nan 0.000 0.508 240 V N 2.771 122.689 119.914 0.007 0.000 3.264 240 V HA 0.544 4.663 4.120 -0.003 0.000 0.217 240 V C 1.229 177.333 176.094 0.016 0.000 1.236 240 V CA 0.760 63.067 62.300 0.011 0.000 1.287 240 V CB -0.536 31.293 31.823 0.010 0.000 1.241 240 V HN 1.110 nan 8.190 nan 0.000 0.518 241 G N -0.131 108.680 108.800 0.018 0.000 2.706 241 G HA2 0.606 4.564 3.960 -0.003 0.000 0.307 241 G HA3 0.606 4.564 3.960 -0.003 0.000 0.307 241 G C -2.236 172.677 174.900 0.022 0.000 1.307 241 G CA -0.645 44.471 45.100 0.027 0.000 0.790 241 G HN 0.379 nan 8.290 nan 0.000 0.503 242 N N -0.806 117.912 118.700 0.029 0.000 2.242 242 N HA 0.537 5.276 4.740 -0.003 0.000 0.292 242 N C -0.857 174.658 175.510 0.007 0.000 1.125 242 N CA -0.831 52.227 53.050 0.013 0.000 0.783 242 N CB 2.510 41.001 38.487 0.008 0.000 1.558 242 N HN 0.587 nan 8.380 nan 0.000 0.472 243 R N 0.936 121.421 120.500 -0.025 0.000 2.202 243 R HA 0.429 4.768 4.340 -0.003 0.000 0.334 243 R C -0.795 175.409 176.300 -0.159 0.000 1.036 243 R CA -0.107 55.949 56.100 -0.073 0.000 0.878 243 R CB 0.272 30.539 30.300 -0.055 0.000 1.067 243 R HN 0.539 nan 8.270 nan 0.000 0.457 244 T N 3.363 117.720 114.554 -0.330 0.000 2.918 244 T HA 0.336 4.684 4.350 -0.003 0.000 0.283 244 T C -0.508 173.871 174.700 -0.535 0.000 1.001 244 T CA -0.520 61.315 62.100 -0.442 0.000 1.041 244 T CB 0.956 69.475 68.868 -0.581 0.000 1.028 244 T HN 0.565 nan 8.240 nan 0.000 0.511 245 R N 1.200 121.492 120.500 -0.346 0.000 2.483 245 R HA 0.600 4.938 4.340 -0.003 0.000 0.303 245 R C -1.989 174.212 176.300 -0.165 0.000 0.987 245 R CA -0.468 55.489 56.100 -0.237 0.000 0.881 245 R CB 0.800 31.025 30.300 -0.125 0.000 1.177 245 R HN 0.431 nan 8.270 nan 0.000 0.451 246 V N 4.587 124.427 119.914 -0.122 0.000 2.513 246 V HA 0.486 4.604 4.120 -0.003 0.000 0.299 246 V C -0.435 175.649 176.094 -0.018 0.000 1.035 246 V CA -0.727 61.547 62.300 -0.044 0.000 0.889 246 V CB 1.797 33.653 31.823 0.054 0.000 0.988 246 V HN 0.727 nan 8.190 nan 0.000 0.440 247 K N 3.384 123.765 120.400 -0.031 0.000 2.413 247 K HA 0.537 4.855 4.320 -0.003 0.000 0.257 247 K C -0.995 175.601 176.600 -0.006 0.000 0.946 247 K CA -0.610 55.681 56.287 0.007 0.000 0.823 247 K CB 1.825 34.345 32.500 0.034 0.000 1.109 247 K HN 0.475 nan 8.250 nan 0.000 0.427 248 V N 6.462 126.384 119.914 0.015 0.000 2.149 248 V HA -0.030 4.088 4.120 -0.003 0.000 0.245 248 V C 1.570 177.652 176.094 -0.020 0.000 1.349 248 V CA -0.109 62.180 62.300 -0.019 0.000 1.289 248 V CB -0.310 31.497 31.823 -0.027 0.000 1.401 248 V HN 0.759 nan 8.190 nan 0.000 0.501 249 V N 0.860 120.786 119.914 0.021 0.000 2.594 249 V HA 0.012 4.131 4.120 -0.003 0.000 0.253 249 V C 0.898 176.944 176.094 -0.081 0.000 1.069 249 V CA 1.322 63.683 62.300 0.101 0.000 1.082 249 V CB -0.406 31.523 31.823 0.177 0.000 0.680 249 V HN 0.690 nan 8.190 nan 0.000 0.469 250 K N 0.865 121.197 120.400 -0.113 0.000 2.482 250 K HA 0.455 4.774 4.320 -0.003 0.000 0.251 250 K C -1.516 174.996 176.600 -0.147 0.000 0.936 250 K CA -0.622 55.568 56.287 -0.161 0.000 0.791 250 K CB 1.446 33.907 32.500 -0.064 0.000 1.213 250 K HN 0.288 nan 8.250 nan 0.000 0.428 251 N N 3.786 122.376 118.700 -0.183 0.000 2.629 251 N HA 0.152 4.890 4.740 -0.003 0.000 0.277 251 N C -0.766 174.689 175.510 -0.090 0.000 1.188 251 N CA -0.373 52.606 53.050 -0.118 0.000 0.835 251 N CB 1.272 39.681 38.487 -0.131 0.000 1.420 251 N HN 0.530 nan 8.380 nan 0.000 0.542 252 K N 1.556 121.930 120.400 -0.043 0.000 2.458 252 K HA 0.147 4.465 4.320 -0.003 0.000 0.194 252 K C 1.177 177.774 176.600 -0.005 0.000 1.024 252 K CA 0.411 56.687 56.287 -0.018 0.000 1.108 252 K CB 0.248 32.752 32.500 0.008 0.000 0.846 252 K HN 0.488 nan 8.250 nan 0.000 0.518 253 V N -3.333 116.573 119.914 -0.012 0.000 3.252 253 V HA 0.361 4.479 4.120 -0.003 0.000 0.320 253 V C 0.114 176.203 176.094 -0.008 0.000 1.459 253 V CA -0.483 61.815 62.300 -0.002 0.000 1.095 253 V CB 0.285 32.110 31.823 0.003 0.000 0.997 253 V HN 0.090 nan 8.190 nan 0.000 0.469 254 S N -0.109 115.578 115.700 -0.022 0.000 2.683 254 S HA 0.486 4.954 4.470 -0.003 0.000 0.278 254 S C -3.308 171.266 174.600 -0.043 0.000 1.059 254 S CA -0.456 57.732 58.200 -0.020 0.000 0.847 254 S CB 1.561 64.753 63.200 -0.014 0.000 1.078 254 S HN 0.068 nan 8.310 nan 0.000 0.456 255 P HA 0.178 nan 4.420 nan 0.000 0.258 255 P C -2.294 174.953 177.300 -0.088 0.000 1.172 255 P CA -0.308 62.772 63.100 -0.033 0.000 0.762 255 P CB 0.078 31.787 31.700 0.016 0.000 0.764 256 P HA 0.279 nan 4.420 nan 0.000 0.297 256 P C -0.153 176.943 177.300 -0.339 0.000 1.307 256 P CA -0.291 62.542 63.100 -0.445 0.000 0.773 256 P CB 0.600 31.782 31.700 -0.864 0.000 1.265 257 F N -4.674 115.286 119.950 0.017 0.000 2.544 257 F HA -0.188 4.336 4.527 -0.004 0.000 0.389 257 F C 0.818 176.627 175.800 0.016 0.000 0.588 257 F CA 0.473 58.482 58.000 0.015 0.000 1.461 257 F CB -2.189 36.821 39.000 0.016 0.000 1.995 257 F HN 0.198 nan 8.300 nan 0.000 0.282 258 K N 1.863 122.343 120.400 0.135 0.000 2.230 258 K HA 0.398 4.716 4.320 -0.003 0.000 0.253 258 K C 0.320 176.970 176.600 0.082 0.000 1.008 258 K CA -0.134 56.212 56.287 0.099 0.000 0.910 258 K CB 0.707 33.246 32.500 0.064 0.000 0.994 258 K HN 0.367 nan 8.250 nan 0.000 0.495 259 Q N -0.484 119.359 119.800 0.071 0.000 2.347 259 Q HA 0.573 4.911 4.340 -0.003 0.000 0.271 259 Q C -1.421 174.613 176.000 0.056 0.000 1.064 259 Q CA -0.737 55.100 55.803 0.056 0.000 0.800 259 Q CB 2.474 31.240 28.738 0.046 0.000 1.304 259 Q HN 0.721 nan 8.270 nan 0.000 0.438 260 A N 2.373 125.226 122.820 0.054 0.000 2.454 260 A HA 0.740 5.058 4.320 -0.003 0.000 0.302 260 A C -1.204 176.403 177.584 0.038 0.000 1.079 260 A CA -0.539 51.546 52.037 0.079 0.000 0.731 260 A CB 1.737 20.814 19.000 0.129 0.000 1.299 260 A HN 0.714 nan 8.150 nan 0.000 0.413 261 E N -0.239 119.989 120.200 0.046 0.000 2.343 261 E HA 0.744 5.092 4.350 -0.003 0.000 0.270 261 E C -1.575 175.048 176.600 0.039 0.000 0.895 261 E CA -0.460 55.889 56.400 -0.085 0.000 0.767 261 E CB 2.470 32.134 29.700 -0.059 0.000 1.248 261 E HN 0.661 nan 8.360 nan 0.000 0.440 262 F N -1.504 118.449 119.950 0.004 0.000 2.773 262 F HA 0.476 5.001 4.527 -0.003 0.000 0.314 262 F C -1.581 174.222 175.800 0.005 0.000 1.160 262 F CA -1.203 56.795 58.000 -0.003 0.000 0.920 262 F CB 0.964 39.955 39.000 -0.014 0.000 1.323 262 F HN 0.099 nan 8.300 nan 0.000 0.457 263 D N 1.807 122.381 120.400 0.290 0.000 2.192 263 D HA 0.589 5.227 4.640 -0.003 0.000 0.246 263 D C -0.698 175.756 176.300 0.258 0.000 1.042 263 D CA 0.004 54.112 54.000 0.180 0.000 0.847 263 D CB 2.802 43.657 40.800 0.092 0.000 1.186 263 D HN 0.545 nan 8.370 nan 0.000 0.461 264 I N 2.489 123.183 120.570 0.206 0.000 2.411 264 I HA 0.205 4.373 4.170 -0.003 0.000 0.284 264 I C -0.129 176.063 176.117 0.125 0.000 1.012 264 I CA -0.590 60.832 61.300 0.204 0.000 1.119 264 I CB 1.456 39.602 38.000 0.243 0.000 1.261 264 I HN 0.098 nan 8.210 nan 0.000 0.448 265 L N 6.253 127.540 121.223 0.107 0.000 2.349 265 L HA 0.338 4.676 4.340 -0.003 0.000 0.275 265 L C 0.652 177.568 176.870 0.078 0.000 1.115 265 L CA -0.601 54.282 54.840 0.073 0.000 0.820 265 L CB 0.169 42.261 42.059 0.055 0.000 1.135 265 L HN 0.663 nan 8.230 nan 0.000 0.445 266 Y N 1.121 121.449 120.300 0.048 0.000 2.881 266 Y HA 0.280 4.828 4.550 -0.003 0.000 0.335 266 Y C 1.448 177.378 175.900 0.051 0.000 1.263 266 Y CA 0.011 58.129 58.100 0.029 0.000 1.572 266 Y CB -0.446 38.018 38.460 0.006 0.000 1.237 266 Y HN 0.952 nan 8.280 nan 0.000 0.568 267 G N 1.097 109.940 108.800 0.071 0.000 2.225 267 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.254 267 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.254 267 G C -0.061 174.967 174.900 0.213 0.000 0.988 267 G CA 0.587 45.765 45.100 0.131 0.000 0.625 267 G HN 1.132 nan 8.290 nan 0.000 0.527 268 Q N -0.622 119.295 119.800 0.196 0.000 2.495 268 Q HA 0.638 4.976 4.340 -0.003 0.000 0.283 268 Q C 0.853 176.972 176.000 0.199 0.000 1.097 268 Q CA -0.560 55.330 55.803 0.144 0.000 0.836 268 Q CB 1.715 30.502 28.738 0.083 0.000 1.426 268 Q HN 0.358 nan 8.270 nan 0.000 0.459 269 G N 0.015 108.885 108.800 0.118 0.000 2.773 269 G HA2 0.436 4.394 3.960 -0.003 0.000 0.186 269 G HA3 0.436 4.394 3.960 -0.003 0.000 0.186 269 G C -0.261 174.787 174.900 0.246 0.000 1.411 269 G CA -0.877 44.339 45.100 0.194 0.000 1.054 269 G HN 0.510 nan 8.290 nan 0.000 0.579 270 I N 1.353 122.122 120.570 0.332 0.000 2.662 270 I HA 0.019 4.187 4.170 -0.003 0.000 0.285 270 I C 0.964 177.069 176.117 -0.020 0.000 1.161 270 I CA 0.238 61.556 61.300 0.030 0.000 1.415 270 I CB 1.083 38.863 38.000 -0.366 0.000 1.385 270 I HN 0.233 nan 8.210 nan 0.000 0.552 271 S N 6.862 122.581 115.700 0.031 0.000 2.466 271 S HA 0.063 4.532 4.470 -0.003 0.000 0.286 271 S C 1.310 175.882 174.600 -0.048 0.000 1.221 271 S CA -0.321 57.879 58.200 -0.000 0.000 1.091 271 S CB 0.249 63.462 63.200 0.021 0.000 0.956 271 S HN 0.687 nan 8.310 nan 0.000 0.501 272 R N 3.845 124.299 120.500 -0.077 0.000 2.082 272 R HA -0.128 4.210 4.340 -0.003 0.000 0.228 272 R C 1.675 177.925 176.300 -0.084 0.000 1.140 272 R CA 2.273 58.313 56.100 -0.099 0.000 0.920 272 R CB -0.469 29.769 30.300 -0.104 0.000 0.828 272 R HN 0.674 nan 8.270 nan 0.000 0.430 273 E N -0.129 120.024 120.200 -0.079 0.000 2.108 273 E HA -0.205 4.143 4.350 -0.003 0.000 0.203 273 E C 1.821 178.372 176.600 -0.082 0.000 1.022 273 E CA 1.704 58.054 56.400 -0.084 0.000 0.823 273 E CB -0.887 28.767 29.700 -0.077 0.000 0.744 273 E HN 0.648 nan 8.360 nan 0.000 0.456 274 G N 0.164 108.928 108.800 -0.060 0.000 2.586 274 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.218 274 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.218 274 G C 1.815 176.690 174.900 -0.041 0.000 1.216 274 G CA 1.542 46.613 45.100 -0.049 0.000 0.786 274 G HN 0.317 nan 8.290 nan 0.000 0.583 275 S N 0.580 116.266 115.700 -0.023 0.000 2.369 275 S HA -0.141 4.327 4.470 -0.003 0.000 0.225 275 S C 2.349 176.920 174.600 -0.049 0.000 1.043 275 S CA 1.386 59.576 58.200 -0.017 0.000 1.074 275 S CB -0.516 62.662 63.200 -0.038 0.000 0.962 275 S HN 0.337 nan 8.310 nan 0.000 0.433 276 L N 0.946 122.121 121.223 -0.081 0.000 2.034 276 L HA -0.250 4.089 4.340 -0.003 0.000 0.217 276 L C 2.255 179.074 176.870 -0.084 0.000 1.077 276 L CA 1.481 56.258 54.840 -0.105 0.000 0.769 276 L CB -0.788 41.195 42.059 -0.128 0.000 0.890 276 L HN 0.355 nan 8.230 nan 0.000 0.435 277 I N -0.634 119.883 120.570 -0.088 0.000 2.090 277 I HA -0.310 3.858 4.170 -0.003 0.000 0.236 277 I C 2.293 178.410 176.117 0.001 0.000 1.064 277 I CA 1.429 62.677 61.300 -0.087 0.000 1.324 277 I CB -0.600 37.269 38.000 -0.217 0.000 1.044 277 I HN 0.307 nan 8.210 nan 0.000 0.399 278 D N 0.952 121.356 120.400 0.007 0.000 2.156 278 D HA -0.227 4.411 4.640 -0.003 0.000 0.190 278 D C 2.245 178.594 176.300 0.082 0.000 0.998 278 D CA 1.573 55.610 54.000 0.062 0.000 0.842 278 D CB -0.347 40.486 40.800 0.054 0.000 0.974 278 D HN 0.212 nan 8.370 nan 0.000 0.447 279 M N 0.647 120.264 119.600 0.027 0.000 2.143 279 M HA -0.137 4.341 4.480 -0.003 0.000 0.258 279 M C 2.354 178.671 176.300 0.029 0.000 1.071 279 M CA 1.429 56.711 55.300 -0.030 0.000 1.088 279 M CB -1.474 31.054 32.600 -0.120 0.000 1.360 279 M HN 0.072 nan 8.290 nan 0.000 0.404 280 G N 0.078 108.920 108.800 0.069 0.000 2.484 280 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.215 280 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.215 280 G C 1.596 176.675 174.900 0.298 0.000 1.219 280 G CA 1.203 46.415 45.100 0.187 0.000 0.791 280 G HN 0.330 nan 8.290 nan 0.000 0.550 281 V N 2.566 122.625 119.914 0.241 0.000 2.231 281 V HA -0.295 3.823 4.120 -0.003 0.000 0.250 281 V C 2.665 178.893 176.094 0.224 0.000 1.058 281 V CA 2.620 65.062 62.300 0.235 0.000 1.022 281 V CB -1.033 30.927 31.823 0.228 0.000 0.640 281 V HN 0.841 nan 8.190 nan 0.000 0.445 282 E N -0.207 120.146 120.200 0.255 0.000 2.501 282 E HA -0.227 4.121 4.350 -0.003 0.000 0.203 282 E C 0.868 177.601 176.600 0.223 0.000 1.072 282 E CA 1.439 57.981 56.400 0.237 0.000 0.885 282 E CB -0.306 29.545 29.700 0.251 0.000 0.813 282 E HN 0.840 nan 8.360 nan 0.000 0.556 283 H N -0.805 118.335 119.070 0.116 0.000 2.777 283 H HA 0.295 4.849 4.556 -0.003 0.000 0.244 283 H C 0.613 175.879 175.328 -0.103 0.000 1.185 283 H CA -0.145 55.949 56.048 0.076 0.000 0.945 283 H CB 1.104 31.039 29.762 0.288 0.000 1.994 283 H HN 0.267 nan 8.280 nan 0.000 0.638 284 G N 0.627 109.455 108.800 0.047 0.000 2.450 284 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.302 284 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.302 284 G C 0.484 175.339 174.900 -0.075 0.000 0.957 284 G CA 1.093 46.179 45.100 -0.024 0.000 1.005 284 G HN 0.500 nan 8.290 nan 0.000 0.514 285 F N -0.968 119.092 119.950 0.183 0.000 2.500 285 F HA 0.419 4.944 4.527 -0.003 0.000 0.285 285 F C 1.572 177.563 175.800 0.317 0.000 1.088 285 F CA 0.266 58.403 58.000 0.229 0.000 1.432 285 F CB 0.506 39.620 39.000 0.189 0.000 1.131 285 F HN 0.309 nan 8.300 nan 0.000 0.582 286 I N 0.575 121.412 120.570 0.445 0.000 2.406 286 I HA 0.471 4.639 4.170 -0.003 0.000 0.290 286 I C -0.574 175.711 176.117 0.281 0.000 0.999 286 I CA -0.932 60.603 61.300 0.392 0.000 1.124 286 I CB 1.107 39.295 38.000 0.312 0.000 1.289 286 I HN -0.160 nan 8.210 nan 0.000 0.441 287 R N 5.640 126.281 120.500 0.235 0.000 2.368 287 R HA 0.584 4.922 4.340 -0.003 0.000 0.302 287 R C -0.630 175.750 176.300 0.133 0.000 1.002 287 R CA -0.245 55.943 56.100 0.148 0.000 0.929 287 R CB 1.326 31.686 30.300 0.102 0.000 1.073 287 R HN 0.630 nan 8.270 nan 0.000 0.464 288 K N 2.160 122.593 120.400 0.055 0.000 2.484 288 K HA 0.567 4.885 4.320 -0.003 0.000 0.226 288 K C 0.178 176.719 176.600 -0.097 0.000 1.031 288 K CA 0.095 56.325 56.287 -0.096 0.000 1.026 288 K CB 0.375 32.763 32.500 -0.188 0.000 1.412 288 K HN 1.002 nan 8.250 nan 0.000 0.492 289 S N 0.216 115.890 115.700 -0.042 0.000 2.563 289 S HA 0.442 4.910 4.470 -0.003 0.000 0.269 289 S C 1.054 175.615 174.600 -0.064 0.000 1.364 289 S CA 0.263 58.453 58.200 -0.017 0.000 1.010 289 S CB 0.174 63.381 63.200 0.011 0.000 0.877 289 S HN 1.415 nan 8.310 nan 0.000 0.549 290 G N 0.007 108.784 108.800 -0.039 0.000 2.428 290 G HA2 0.457 4.416 3.960 -0.003 0.000 0.293 290 G HA3 0.457 4.416 3.960 -0.003 0.000 0.293 290 G C 0.689 175.574 174.900 -0.024 0.000 1.059 290 G CA 0.947 46.017 45.100 -0.051 0.000 1.194 290 G HN 1.994 nan 8.290 nan 0.000 0.435 291 S N 1.191 116.821 115.700 -0.118 0.000 2.827 291 S HA -0.154 4.315 4.470 -0.003 0.000 0.269 291 S C -0.078 174.490 174.600 -0.055 0.000 1.323 291 S CA 1.024 59.172 58.200 -0.088 0.000 1.176 291 S CB -1.626 61.630 63.200 0.093 0.000 1.436 291 S HN 0.722 nan 8.310 nan 0.000 0.673 292 W N 1.034 122.167 121.300 -0.278 0.000 2.781 292 W HA 0.679 5.337 4.660 -0.003 0.000 0.333 292 W C -0.532 175.821 176.519 -0.278 0.000 1.047 292 W CA -0.732 56.495 57.345 -0.197 0.000 1.236 292 W CB 0.797 30.204 29.460 -0.088 0.000 1.394 292 W HN 0.175 nan 8.180 nan 0.000 0.466 293 F N 2.500 122.499 119.950 0.082 0.000 2.385 293 F HA 0.633 5.158 4.527 -0.003 0.000 0.336 293 F C 1.012 176.872 175.800 0.099 0.000 1.100 293 F CA -0.334 57.707 58.000 0.069 0.000 1.116 293 F CB 1.493 40.492 39.000 -0.002 0.000 1.166 293 F HN 0.120 nan 8.300 nan 0.000 0.511 294 T N 0.357 115.088 114.554 0.295 0.000 2.868 294 T HA 0.564 4.912 4.350 -0.003 0.000 0.306 294 T C -2.031 172.846 174.700 0.295 0.000 1.224 294 T CA -0.772 61.462 62.100 0.223 0.000 1.012 294 T CB 1.713 70.675 68.868 0.157 0.000 1.221 294 T HN 0.517 nan 8.240 nan 0.000 0.499 295 Y N 1.102 121.470 120.300 0.113 0.000 2.361 295 Y HA 0.536 5.084 4.550 -0.003 0.000 0.328 295 Y C 0.150 176.117 175.900 0.113 0.000 1.044 295 Y CA -0.796 57.383 58.100 0.131 0.000 1.085 295 Y CB 1.736 40.287 38.460 0.151 0.000 1.194 295 Y HN 1.065 nan 8.280 nan 0.000 0.438 296 E N 4.333 124.221 120.200 -0.519 0.000 2.294 296 E HA -0.200 4.149 4.350 -0.003 0.000 0.228 296 E C 1.121 177.585 176.600 -0.228 0.000 1.253 296 E CA 2.165 58.267 56.400 -0.498 0.000 0.716 296 E CB -1.201 27.958 29.700 -0.902 0.000 1.184 296 E HN 1.416 nan 8.360 nan 0.000 0.374 297 G N -1.088 107.654 108.800 -0.097 0.000 2.317 297 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.227 297 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.227 297 G C 0.083 174.985 174.900 0.003 0.000 1.042 297 G CA 0.097 45.175 45.100 -0.037 0.000 0.623 297 G HN 0.423 nan 8.290 nan 0.000 0.509 298 E N 1.284 121.496 120.200 0.020 0.000 2.344 298 E HA 0.451 4.799 4.350 -0.003 0.000 0.270 298 E C 0.016 176.643 176.600 0.044 0.000 1.021 298 E CA -0.066 56.372 56.400 0.064 0.000 0.887 298 E CB 0.598 30.388 29.700 0.151 0.000 0.997 298 E HN 0.400 nan 8.360 nan 0.000 0.429 299 Q N 2.302 122.105 119.800 0.005 0.000 2.294 299 Q HA 0.074 4.412 4.340 -0.003 0.000 0.257 299 Q C 0.258 176.099 176.000 -0.266 0.000 0.955 299 Q CA -0.165 55.650 55.803 0.020 0.000 0.936 299 Q CB 0.851 29.684 28.738 0.158 0.000 1.188 299 Q HN 0.449 nan 8.270 nan 0.000 0.420 300 L N 1.525 122.587 121.223 -0.269 0.000 2.209 300 L HA 0.328 4.666 4.340 -0.003 0.000 0.207 300 L C 0.858 177.475 176.870 -0.421 0.000 1.094 300 L CA 1.269 55.728 54.840 -0.635 0.000 0.790 300 L CB -0.604 41.351 42.059 -0.173 0.000 0.932 300 L HN 0.808 nan 8.230 nan 0.000 0.447 301 G N -2.376 106.277 108.800 -0.245 0.000 2.375 301 G HA2 0.351 4.310 3.960 -0.003 0.000 0.663 301 G HA3 0.351 4.310 3.960 -0.003 0.000 0.663 301 G C -0.807 173.660 174.900 -0.722 0.000 1.391 301 G CA -0.458 44.346 45.100 -0.494 0.000 0.949 301 G HN 0.262 nan 8.290 nan 0.000 0.646 302 Q N -0.599 118.419 119.800 -1.304 0.000 2.259 302 Q HA 0.863 5.201 4.340 -0.003 0.000 0.246 302 Q C 1.229 177.015 176.000 -0.357 0.000 0.920 302 Q CA 0.726 55.861 55.803 -1.113 0.000 0.895 302 Q CB 1.321 29.264 28.738 -1.324 0.000 1.220 302 Q HN 2.821 nan 8.270 nan 0.000 0.439 303 G N 1.179 109.931 108.800 -0.081 0.000 3.295 303 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.686 303 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.686 303 G C 0.525 175.512 174.900 0.145 0.000 0.958 303 G CA 0.185 45.325 45.100 0.067 0.000 0.787 303 G HN 0.963 nan 8.290 nan 0.000 0.523 304 K N 0.698 121.231 120.400 0.223 0.000 2.242 304 K HA -0.196 4.122 4.320 -0.003 0.000 0.206 304 K C 2.030 178.520 176.600 -0.184 0.000 1.045 304 K CA 2.052 58.241 56.287 -0.163 0.000 0.930 304 K CB -0.010 32.458 32.500 -0.054 0.000 0.726 304 K HN 0.645 nan 8.250 nan 0.000 0.462 305 E N 0.455 120.612 120.200 -0.073 0.000 2.072 305 E HA -0.112 4.236 4.350 -0.003 0.000 0.190 305 E C 1.772 178.336 176.600 -0.060 0.000 0.982 305 E CA 0.658 57.022 56.400 -0.061 0.000 0.803 305 E CB -0.269 29.413 29.700 -0.029 0.000 0.755 305 E HN 0.395 nan 8.360 nan 0.000 0.453 306 N N 0.782 119.444 118.700 -0.064 0.000 2.223 306 N HA -0.119 4.619 4.740 -0.003 0.000 0.185 306 N C 1.750 177.251 175.510 -0.015 0.000 1.016 306 N CA 1.157 54.178 53.050 -0.048 0.000 0.863 306 N CB 0.018 38.441 38.487 -0.107 0.000 0.983 306 N HN 0.086 nan 8.380 nan 0.000 0.429 307 A N 1.631 124.396 122.820 -0.093 0.000 1.872 307 A HA -0.105 4.213 4.320 -0.003 0.000 0.214 307 A C 2.256 179.823 177.584 -0.029 0.000 1.187 307 A CA 0.837 52.824 52.037 -0.084 0.000 0.614 307 A CB -0.488 18.277 19.000 -0.392 0.000 0.826 307 A HN 0.177 nan 8.150 nan 0.000 0.442 308 R N -0.185 120.248 120.500 -0.112 0.000 2.094 308 R HA -0.248 4.090 4.340 -0.003 0.000 0.239 308 R C 2.505 178.788 176.300 -0.028 0.000 1.137 308 R CA 2.709 58.761 56.100 -0.080 0.000 0.943 308 R CB -0.456 29.797 30.300 -0.079 0.000 0.850 308 R HN 0.463 nan 8.270 nan 0.000 0.433 309 K N 0.396 120.793 120.400 -0.006 0.000 2.032 309 K HA -0.206 4.112 4.320 -0.003 0.000 0.209 309 K C 1.861 178.478 176.600 0.028 0.000 1.048 309 K CA 1.787 58.079 56.287 0.008 0.000 0.927 309 K CB -1.340 31.172 32.500 0.021 0.000 0.712 309 K HN 0.369 nan 8.250 nan 0.000 0.441 310 F N 1.095 121.011 119.950 -0.056 0.000 2.065 310 F HA -0.141 4.384 4.527 -0.003 0.000 0.298 310 F C 1.938 177.715 175.800 -0.038 0.000 1.112 310 F CA 1.783 59.762 58.000 -0.036 0.000 1.212 310 F CB -0.332 38.652 39.000 -0.027 0.000 0.975 310 F HN 0.080 nan 8.300 nan 0.000 0.476 311 L N 0.136 121.323 121.223 -0.061 0.000 2.275 311 L HA -0.136 4.202 4.340 -0.003 0.000 0.215 311 L C 2.668 179.434 176.870 -0.173 0.000 1.119 311 L CA 1.587 56.335 54.840 -0.153 0.000 0.790 311 L CB -1.689 40.331 42.059 -0.064 0.000 0.919 311 L HN 0.302 nan 8.230 nan 0.000 0.443 312 L N -1.657 119.487 121.223 -0.131 0.000 2.131 312 L HA -0.082 4.256 4.340 -0.003 0.000 0.206 312 L C 2.365 179.155 176.870 -0.132 0.000 1.087 312 L CA 1.842 56.617 54.840 -0.109 0.000 0.767 312 L CB -1.139 40.877 42.059 -0.070 0.000 0.917 312 L HN 0.352 nan 8.230 nan 0.000 0.441 313 E N -0.335 119.764 120.200 -0.168 0.000 2.170 313 E HA -0.048 4.300 4.350 -0.003 0.000 0.191 313 E C 0.406 176.870 176.600 -0.227 0.000 0.981 313 E CA 0.610 56.909 56.400 -0.168 0.000 0.830 313 E CB 0.031 29.648 29.700 -0.139 0.000 0.775 313 E HN 0.624 nan 8.360 nan 0.000 0.470 314 N N 1.793 120.268 118.700 -0.375 0.000 3.324 314 N HA -0.001 4.737 4.740 -0.003 0.000 0.302 314 N C 0.743 176.109 175.510 -0.240 0.000 1.360 314 N CA 0.180 53.010 53.050 -0.367 0.000 1.190 314 N CB 0.725 38.812 38.487 -0.666 0.000 1.462 314 N HN 0.192 nan 8.380 nan 0.000 0.532 315 T N -2.364 112.091 114.554 -0.164 0.000 2.802 315 T HA -0.199 4.149 4.350 -0.003 0.000 0.269 315 T C 1.150 175.792 174.700 -0.097 0.000 1.062 315 T CA 1.223 63.251 62.100 -0.120 0.000 1.133 315 T CB 0.151 68.965 68.868 -0.090 0.000 0.852 315 T HN 0.172 nan 8.240 nan 0.000 0.485 316 D N 1.032 121.382 120.400 -0.085 0.000 2.097 316 D HA 0.030 4.668 4.640 -0.003 0.000 0.197 316 D C 1.286 177.564 176.300 -0.038 0.000 0.984 316 D CA 0.690 54.661 54.000 -0.048 0.000 0.826 316 D CB -0.301 40.484 40.800 -0.026 0.000 0.973 316 D HN 0.347 nan 8.370 nan 0.000 0.460 317 V N 0.163 120.052 119.914 -0.042 0.000 3.546 317 V HA 0.296 4.414 4.120 -0.003 0.000 0.296 317 V C 1.498 177.530 176.094 -0.102 0.000 1.082 317 V CA 0.386 62.677 62.300 -0.016 0.000 1.086 317 V CB 1.094 32.949 31.823 0.053 0.000 1.174 317 V HN 0.461 nan 8.190 nan 0.000 0.464 318 A N 0.526 123.246 122.820 -0.167 0.000 1.699 318 A HA -0.358 3.960 4.320 -0.003 0.000 0.227 318 A C 1.620 179.108 177.584 -0.160 0.000 0.493 318 A CA 2.141 54.072 52.037 -0.176 0.000 1.113 318 A CB -2.290 16.626 19.000 -0.141 0.000 1.450 318 A HN 0.863 nan 8.150 nan 0.000 0.714 319 N N -0.409 118.219 118.700 -0.119 0.000 2.244 319 N HA -0.012 4.726 4.740 -0.003 0.000 0.183 319 N C 1.616 177.067 175.510 -0.098 0.000 1.016 319 N CA 1.526 54.516 53.050 -0.100 0.000 0.866 319 N CB -0.128 38.315 38.487 -0.074 0.000 0.980 319 N HN 0.795 nan 8.380 nan 0.000 0.430 320 E N 0.021 120.170 120.200 -0.085 0.000 2.299 320 E HA -0.007 4.341 4.350 -0.003 0.000 0.193 320 E C 1.536 178.055 176.600 -0.135 0.000 0.998 320 E CA 0.380 56.746 56.400 -0.057 0.000 0.851 320 E CB 0.169 29.892 29.700 0.039 0.000 0.795 320 E HN 0.380 nan 8.360 nan 0.000 0.492 321 I N 0.909 121.328 120.570 -0.251 0.000 2.277 321 I HA -0.187 3.981 4.170 -0.003 0.000 0.243 321 I C 2.591 178.502 176.117 -0.344 0.000 1.094 321 I CA 0.963 62.029 61.300 -0.389 0.000 1.393 321 I CB -0.294 37.428 38.000 -0.463 0.000 1.078 321 I HN 0.170 nan 8.210 nan 0.000 0.417 322 E N 1.650 121.702 120.200 -0.247 0.000 2.070 322 E HA -0.334 4.015 4.350 -0.003 0.000 0.197 322 E C 2.125 178.601 176.600 -0.207 0.000 1.004 322 E CA 1.706 57.980 56.400 -0.209 0.000 0.805 322 E CB 0.072 29.680 29.700 -0.154 0.000 0.744 322 E HN 0.124 nan 8.360 nan 0.000 0.451 323 K N 1.071 121.368 120.400 -0.173 0.000 2.001 323 K HA -0.192 4.126 4.320 -0.003 0.000 0.214 323 K C 1.993 178.486 176.600 -0.178 0.000 1.050 323 K CA 2.083 58.289 56.287 -0.135 0.000 0.934 323 K CB -0.120 32.328 32.500 -0.087 0.000 0.718 323 K HN 0.043 nan 8.250 nan 0.000 0.443 324 K N -0.124 120.108 120.400 -0.280 0.000 2.032 324 K HA -0.095 4.223 4.320 -0.003 0.000 0.209 324 K C 2.157 178.411 176.600 -0.577 0.000 1.048 324 K CA 1.843 57.866 56.287 -0.439 0.000 0.927 324 K CB -0.259 31.806 32.500 -0.726 0.000 0.712 324 K HN 0.198 nan 8.250 nan 0.000 0.441 325 I N 1.283 121.466 120.570 -0.646 0.000 2.315 325 I HA -0.268 3.901 4.170 -0.003 0.000 0.248 325 I C 2.848 178.860 176.117 -0.176 0.000 1.117 325 I CA 1.434 62.494 61.300 -0.400 0.000 1.404 325 I CB -0.584 37.206 38.000 -0.350 0.000 1.071 325 I HN 0.210 nan 8.210 nan 0.000 0.419 326 K N 1.027 121.329 120.400 -0.164 0.000 1.984 326 K HA -0.177 4.141 4.320 -0.003 0.000 0.209 326 K C 1.871 178.446 176.600 -0.042 0.000 1.046 326 K CA 1.591 57.824 56.287 -0.090 0.000 0.934 326 K CB -1.139 31.307 32.500 -0.089 0.000 0.717 326 K HN 0.403 nan 8.250 nan 0.000 0.438 327 E N -0.040 120.135 120.200 -0.043 0.000 2.086 327 E HA -0.273 4.075 4.350 -0.003 0.000 0.200 327 E C 2.342 178.975 176.600 0.056 0.000 1.012 327 E CA 1.892 58.297 56.400 0.009 0.000 0.812 327 E CB -0.076 29.636 29.700 0.020 0.000 0.743 327 E HN 0.590 nan 8.360 nan 0.000 0.453 328 K N 0.389 120.849 120.400 0.100 0.000 2.057 328 K HA -0.152 4.166 4.320 -0.003 0.000 0.207 328 K C 1.932 178.608 176.600 0.126 0.000 1.049 328 K CA 1.058 57.449 56.287 0.173 0.000 0.931 328 K CB 0.142 32.850 32.500 0.346 0.000 0.714 328 K HN 0.064 nan 8.250 nan 0.000 0.440 329 L N -1.770 119.504 121.223 0.085 0.000 2.546 329 L HA 0.334 4.673 4.340 -0.003 0.000 0.185 329 L C 1.510 178.401 176.870 0.035 0.000 1.247 329 L CA 0.371 55.251 54.840 0.067 0.000 0.848 329 L CB -0.211 41.880 42.059 0.055 0.000 1.133 329 L HN 0.308 nan 8.230 nan 0.000 0.504 330 G N -2.143 106.663 108.800 0.010 0.000 2.793 330 G HA2 0.446 4.404 3.960 -0.003 0.000 0.248 330 G HA3 0.446 4.404 3.960 -0.003 0.000 0.248 330 G C 0.060 174.951 174.900 -0.014 0.000 1.198 330 G CA 0.307 45.408 45.100 0.002 0.000 0.865 330 G HN 0.670 nan 8.290 nan 0.000 0.534 331 I N -1.093 119.468 120.570 -0.015 0.000 5.528 331 I HA 0.096 4.264 4.170 -0.003 0.000 0.126 331 I C 1.136 177.243 176.117 -0.018 0.000 1.814 331 I CA 1.630 62.917 61.300 -0.022 0.000 2.037 331 I CB -1.672 36.306 38.000 -0.035 0.000 3.355 331 I HN 2.001 nan 8.210 nan 0.000 0.169 332 G N -1.933 106.861 108.800 -0.009 0.000 2.857 332 G HA2 0.849 4.807 3.960 -0.003 0.000 0.217 332 G HA3 0.849 4.807 3.960 -0.003 0.000 0.217 332 G C 1.343 176.241 174.900 -0.002 0.000 1.357 332 G CA 0.965 46.062 45.100 -0.006 0.000 1.033 332 G HN 2.060 nan 8.290 nan 0.000 0.571 333 A N -1.215 121.605 122.820 0.001 0.000 1.859 333 A HA 0.345 4.663 4.320 -0.003 0.000 0.218 333 A C 2.045 179.631 177.584 0.003 0.000 1.209 333 A CA 3.609 55.647 52.037 0.002 0.000 0.639 333 A CB -1.611 17.392 19.000 0.005 0.000 0.835 333 A HN 2.657 nan 8.150 nan 0.000 0.450 334 V N 0.000 119.917 119.914 0.006 0.000 2.409 334 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 334 V CA 0.000 62.304 62.300 0.006 0.000 1.235 334 V CB 0.000 31.826 31.823 0.005 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556