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 1hdc_1_B DATA FIRST_RESID 2 DATA SEQUENCE NDLSGKTVII TGGARGLGAE AARQAVAAGA RVVLADVLDE EGAATARELG DATA SEQUENCE DAARYQHLDV TIEEDWQRVV AYAREEFGSV DGLVNNAGIS TGMFLETESV DATA SEQUENCE ERFRKVVEIN LTGVFIGMKT VIPAMKDAGG GSIVNISSAA GLMGLALTSS DATA SEQUENCE YGASKWGVRG LSKLAAVELG TDRIRVNSVH PGMTYTPMTA ETGIRQGEGN DATA SEQUENCE YPNTPMGRVG XEPGEIAGAV VKLLSDTSSY VTGAELAVDG GWTTGPTVKY DATA SEQUENCE VMGQ 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.511 175.510 0.002 0.000 1.280 2 N CA 0.000 53.051 53.050 0.002 0.000 0.885 2 N CB 0.000 38.488 38.487 0.001 0.000 1.341 3 D N 0.242 120.643 120.400 0.002 0.000 2.344 3 D HA 0.404 5.044 4.640 0.000 0.000 0.253 3 D C -0.479 175.821 176.300 -0.002 0.000 1.255 3 D CA -0.097 53.904 54.000 0.002 0.000 0.894 3 D CB 0.178 40.979 40.800 0.003 0.000 1.067 3 D HN 0.518 nan 8.370 nan 0.000 0.492 4 L N 1.952 123.173 121.223 -0.002 0.000 2.309 4 L HA 0.517 4.857 4.340 0.000 0.000 0.282 4 L C -0.359 176.506 176.870 -0.008 0.000 1.036 4 L CA -0.093 54.743 54.840 -0.006 0.000 0.806 4 L CB 1.853 43.909 42.059 -0.005 0.000 1.220 4 L HN 0.387 nan 8.230 nan 0.000 0.429 5 S N 3.140 118.831 115.700 -0.014 0.000 2.293 5 S HA 0.344 4.814 4.470 0.000 0.000 0.154 5 S C 0.352 174.934 174.600 -0.030 0.000 1.602 5 S CA -0.351 57.837 58.200 -0.020 0.000 1.260 5 S CB 0.901 64.087 63.200 -0.023 0.000 1.270 5 S HN 0.839 nan 8.310 nan 0.000 0.416 6 G N 2.677 111.462 108.800 -0.026 0.000 3.574 6 G HA2 0.279 4.239 3.960 0.000 0.000 0.262 6 G HA3 0.279 4.239 3.960 0.000 0.000 0.262 6 G C 0.190 175.068 174.900 -0.036 0.000 1.231 6 G CA -0.403 44.679 45.100 -0.031 0.000 1.608 6 G HN 0.532 nan 8.290 nan 0.000 0.628 7 K N -1.501 118.869 120.400 -0.049 0.000 2.349 7 K HA 0.760 5.080 4.320 0.000 0.000 0.243 7 K C -1.027 175.514 176.600 -0.098 0.000 1.058 7 K CA -0.921 55.334 56.287 -0.052 0.000 0.871 7 K CB 1.414 33.896 32.500 -0.031 0.000 1.337 7 K HN -0.063 nan 8.250 nan 0.000 0.469 8 T N 0.011 114.508 114.554 -0.094 0.000 2.794 8 T HA 0.479 4.829 4.350 0.000 0.000 0.280 8 T C -0.915 173.735 174.700 -0.083 0.000 0.987 8 T CA -0.578 61.430 62.100 -0.153 0.000 0.993 8 T CB 0.767 69.541 68.868 -0.156 0.000 0.939 8 T HN 0.618 nan 8.240 nan 0.000 0.449 9 V N 4.999 124.854 119.914 -0.098 0.000 2.760 9 V HA 0.745 4.865 4.120 0.000 0.000 0.309 9 V C -0.423 175.660 176.094 -0.019 0.000 1.077 9 V CA -1.258 61.020 62.300 -0.037 0.000 0.910 9 V CB 1.509 33.314 31.823 -0.029 0.000 1.008 9 V HN 1.072 nan 8.190 nan 0.000 0.424 10 I N 4.384 124.967 120.570 0.020 0.000 2.385 10 I HA 0.640 4.810 4.170 0.000 0.000 0.294 10 I C -0.950 175.175 176.117 0.015 0.000 0.988 10 I CA -0.520 60.794 61.300 0.024 0.000 1.265 10 I CB 1.229 39.254 38.000 0.042 0.000 1.388 10 I HN 0.692 nan 8.210 nan 0.000 0.480 11 I N 6.511 127.075 120.570 -0.009 0.000 2.382 11 I HA 0.222 4.392 4.170 0.000 0.000 0.285 11 I C 0.047 176.141 176.117 -0.039 0.000 1.007 11 I CA -0.406 60.890 61.300 -0.007 0.000 1.142 11 I CB 1.797 39.796 38.000 -0.001 0.000 1.289 11 I HN 0.633 nan 8.210 nan 0.000 0.453 12 T N 4.491 119.029 114.554 -0.027 0.000 2.851 12 T HA 0.304 4.654 4.350 0.000 0.000 0.298 12 T C 1.018 175.700 174.700 -0.030 0.000 0.977 12 T CA 0.800 62.863 62.100 -0.061 0.000 1.126 12 T CB 1.094 69.970 68.868 0.014 0.000 0.916 12 T HN 1.035 nan 8.240 nan 0.000 0.529 13 G N 2.656 111.425 108.800 -0.051 0.000 2.143 13 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 13 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 13 G C 1.208 176.110 174.900 0.003 0.000 0.991 13 G CA 0.345 45.435 45.100 -0.016 0.000 0.689 13 G HN 1.087 nan 8.290 nan 0.000 0.522 14 G N 0.169 108.969 108.800 -0.000 0.000 2.501 14 G HA2 0.188 4.148 3.960 0.000 0.000 0.220 14 G HA3 0.188 4.148 3.960 0.000 0.000 0.220 14 G C 1.799 176.734 174.900 0.059 0.000 1.114 14 G CA 2.130 47.246 45.100 0.026 0.000 0.757 14 G HN 1.600 nan 8.290 nan 0.000 0.559 15 A N 0.239 123.110 122.820 0.085 0.000 2.014 15 A HA 0.235 4.555 4.320 0.000 0.000 0.218 15 A C 1.609 179.209 177.584 0.026 0.000 1.163 15 A CA 1.024 53.107 52.037 0.077 0.000 0.652 15 A CB -0.055 19.000 19.000 0.092 0.000 0.808 15 A HN 0.544 nan 8.150 nan 0.000 0.449 16 R N -3.530 116.979 120.500 0.016 0.000 2.855 16 R HA 0.572 4.912 4.340 0.000 0.000 0.266 16 R C 0.705 177.001 176.300 -0.006 0.000 1.034 16 R CA -0.305 55.794 56.100 -0.002 0.000 0.944 16 R CB 0.037 30.330 30.300 -0.012 0.000 1.219 16 R HN 0.807 nan 8.270 nan 0.000 0.474 17 G N 0.918 109.708 108.800 -0.018 0.000 2.602 17 G HA2 -0.393 3.567 3.960 0.000 0.000 0.306 17 G HA3 -0.393 3.567 3.960 0.000 0.000 0.306 17 G C 0.754 175.650 174.900 -0.006 0.000 1.301 17 G CA 0.982 46.069 45.100 -0.021 0.000 0.974 17 G HN 0.947 nan 8.290 nan 0.000 0.547 18 L N 0.045 121.266 121.223 -0.003 0.000 2.450 18 L HA 0.363 4.703 4.340 0.000 0.000 0.224 18 L C 2.465 179.341 176.870 0.009 0.000 1.149 18 L CA 2.816 57.660 54.840 0.006 0.000 0.816 18 L CB -0.905 41.161 42.059 0.011 0.000 0.932 18 L HN 0.930 nan 8.230 nan 0.000 0.449 19 G N -0.739 108.066 108.800 0.009 0.000 2.453 19 G HA2 0.056 4.016 3.960 0.000 0.000 0.215 19 G HA3 0.056 4.016 3.960 0.000 0.000 0.215 19 G C 1.527 176.434 174.900 0.013 0.000 1.147 19 G CA 0.472 45.578 45.100 0.011 0.000 0.802 19 G HN 0.604 nan 8.290 nan 0.000 0.535 20 A N 0.718 123.544 122.820 0.011 0.000 1.930 20 A HA 0.151 4.471 4.320 0.000 0.000 0.215 20 A C 2.104 179.694 177.584 0.010 0.000 1.176 20 A CA 1.939 53.984 52.037 0.013 0.000 0.632 20 A CB -0.215 18.789 19.000 0.008 0.000 0.819 20 A HN 0.332 nan 8.150 nan 0.000 0.445 21 E N 0.613 120.818 120.200 0.008 0.000 2.072 21 E HA -0.026 4.324 4.350 0.000 0.000 0.191 21 E C 1.982 178.586 176.600 0.007 0.000 0.985 21 E CA 1.548 57.953 56.400 0.008 0.000 0.801 21 E CB -0.492 29.214 29.700 0.010 0.000 0.750 21 E HN 0.418 nan 8.360 nan 0.000 0.452 22 A N 0.722 123.547 122.820 0.008 0.000 1.978 22 A HA -0.091 4.229 4.320 0.000 0.000 0.220 22 A C 2.399 179.984 177.584 0.001 0.000 1.170 22 A CA 2.146 54.186 52.037 0.005 0.000 0.636 22 A CB -0.924 18.081 19.000 0.007 0.000 0.810 22 A HN 0.389 nan 8.150 nan 0.000 0.448 23 A N -0.659 122.163 122.820 0.003 0.000 1.897 23 A HA -0.069 4.251 4.320 0.000 0.000 0.215 23 A C 2.207 179.790 177.584 -0.002 0.000 1.181 23 A CA 1.426 53.463 52.037 0.000 0.000 0.620 23 A CB -0.439 18.568 19.000 0.011 0.000 0.821 23 A HN 0.510 nan 8.150 nan 0.000 0.443 24 R N -0.831 119.670 120.500 0.003 0.000 2.127 24 R HA -0.176 4.165 4.340 0.000 0.000 0.238 24 R C 2.280 178.579 176.300 -0.002 0.000 1.134 24 R CA 1.904 58.005 56.100 0.002 0.000 0.975 24 R CB -0.161 30.142 30.300 0.004 0.000 0.865 24 R HN 0.683 nan 8.270 nan 0.000 0.447 25 Q N -1.128 118.670 119.800 -0.003 0.000 2.165 25 Q HA 0.067 4.407 4.340 0.000 0.000 0.197 25 Q C 1.944 177.938 176.000 -0.011 0.000 0.952 25 Q CA 1.101 56.902 55.803 -0.004 0.000 0.848 25 Q CB 0.139 28.877 28.738 -0.001 0.000 0.931 25 Q HN 0.396 nan 8.270 nan 0.000 0.470 26 A N -0.185 122.627 122.820 -0.015 0.000 1.940 26 A HA -0.151 4.169 4.320 0.000 0.000 0.219 26 A C 2.168 179.731 177.584 -0.035 0.000 1.176 26 A CA 1.425 53.446 52.037 -0.025 0.000 0.631 26 A CB -0.699 18.283 19.000 -0.030 0.000 0.814 26 A HN 0.264 nan 8.150 nan 0.000 0.446 27 V N -0.256 119.638 119.914 -0.032 0.000 2.307 27 V HA -0.222 3.898 4.120 0.000 0.000 0.245 27 V C 3.055 179.133 176.094 -0.026 0.000 1.045 27 V CA 1.813 64.091 62.300 -0.036 0.000 1.024 27 V CB -1.175 30.633 31.823 -0.024 0.000 0.651 27 V HN 0.613 nan 8.190 nan 0.000 0.449 28 A N -0.033 122.777 122.820 -0.016 0.000 1.986 28 A HA -0.114 4.206 4.320 0.000 0.000 0.220 28 A C 2.070 179.646 177.584 -0.013 0.000 1.171 28 A CA 1.968 53.998 52.037 -0.011 0.000 0.640 28 A CB -0.538 18.458 19.000 -0.007 0.000 0.811 28 A HN 0.643 nan 8.150 nan 0.000 0.451 29 A N -1.692 121.118 122.820 -0.017 0.000 2.370 29 A HA 0.455 4.776 4.320 0.000 0.000 0.238 29 A C 1.518 179.087 177.584 -0.025 0.000 1.289 29 A CA 0.920 52.947 52.037 -0.017 0.000 0.885 29 A CB -1.115 17.876 19.000 -0.015 0.000 0.961 29 A HN 1.905 nan 8.150 nan 0.000 0.499 30 G N -1.592 107.189 108.800 -0.030 0.000 2.147 30 G HA2 0.092 4.052 3.960 0.000 0.000 0.244 30 G HA3 0.092 4.052 3.960 0.000 0.000 0.244 30 G C 0.354 175.215 174.900 -0.065 0.000 1.005 30 G CA 0.296 45.373 45.100 -0.039 0.000 0.713 30 G HN 1.604 nan 8.290 nan 0.000 0.515 31 A N 0.269 123.043 122.820 -0.077 0.000 2.354 31 A HA 0.733 5.053 4.320 0.000 0.000 0.269 31 A C 0.777 178.244 177.584 -0.196 0.000 1.109 31 A CA -0.481 51.486 52.037 -0.116 0.000 0.800 31 A CB 0.408 19.352 19.000 -0.093 0.000 1.045 31 A HN 0.491 nan 8.150 nan 0.000 0.489 32 R N 2.677 122.985 120.500 -0.319 0.000 2.296 32 R HA 0.326 4.666 4.340 0.000 0.000 0.327 32 R C -1.012 174.941 176.300 -0.580 0.000 1.137 32 R CA -0.320 55.380 56.100 -0.666 0.000 1.020 32 R CB -0.440 29.211 30.300 -1.081 0.000 1.110 32 R HN 0.320 nan 8.270 nan 0.000 0.499 33 V N 3.020 122.719 119.914 -0.357 0.000 2.465 33 V HA 0.212 4.332 4.120 0.000 0.000 0.279 33 V C 0.441 176.494 176.094 -0.068 0.000 1.045 33 V CA -0.761 61.438 62.300 -0.169 0.000 0.938 33 V CB 1.886 33.662 31.823 -0.078 0.000 0.986 33 V HN 0.380 nan 8.190 nan 0.000 0.467 34 V N 6.632 126.549 119.914 0.003 0.000 2.284 34 V HA 0.333 4.453 4.120 0.000 0.000 0.274 34 V C 0.033 176.147 176.094 0.033 0.000 1.023 34 V CA -0.366 61.997 62.300 0.105 0.000 0.808 34 V CB 1.066 32.987 31.823 0.164 0.000 1.035 34 V HN 0.637 nan 8.190 nan 0.000 0.445 35 L N 4.181 125.429 121.223 0.042 0.000 2.410 35 L HA 0.576 4.916 4.340 0.000 0.000 0.273 35 L C 0.575 177.346 176.870 -0.164 0.000 1.152 35 L CA 0.184 55.029 54.840 0.009 0.000 0.855 35 L CB 0.924 43.059 42.059 0.127 0.000 1.129 35 L HN 0.694 nan 8.230 nan 0.000 0.463 36 A N 3.111 125.803 122.820 -0.213 0.000 2.522 36 A HA 0.530 4.850 4.320 0.000 0.000 0.285 36 A C -0.972 176.432 177.584 -0.301 0.000 1.198 36 A CA -0.548 51.252 52.037 -0.395 0.000 0.742 36 A CB 0.924 19.692 19.000 -0.386 0.000 1.176 36 A HN 0.649 nan 8.150 nan 0.000 0.444 37 D N 0.726 120.979 120.400 -0.246 0.000 2.784 37 D HA 0.550 5.190 4.640 0.000 0.000 0.256 37 D C 0.890 177.099 176.300 -0.152 0.000 1.129 37 D CA 0.614 54.559 54.000 -0.091 0.000 1.102 37 D CB 2.090 42.955 40.800 0.108 0.000 1.330 37 D HN 0.654 nan 8.370 nan 0.000 0.626 38 V N -1.022 118.877 119.914 -0.025 0.000 3.432 38 V HA 0.386 4.506 4.120 0.000 0.000 0.298 38 V C 0.355 176.571 176.094 0.203 0.000 1.464 38 V CA -0.187 62.140 62.300 0.044 0.000 1.046 38 V CB 0.159 31.996 31.823 0.024 0.000 0.887 38 V HN 0.183 nan 8.190 nan 0.000 0.441 39 L N 2.014 123.332 121.223 0.158 0.000 2.923 39 L HA 0.443 4.783 4.340 0.000 0.000 0.231 39 L C 1.374 178.254 176.870 0.017 0.000 1.300 39 L CA 0.207 55.094 54.840 0.080 0.000 1.184 39 L CB -0.619 41.455 42.059 0.024 0.000 1.511 39 L HN 0.155 nan 8.230 nan 0.000 0.448 40 D N 0.881 121.344 120.400 0.105 0.000 2.248 40 D HA -0.310 4.330 4.640 0.000 0.000 0.191 40 D C 1.302 177.396 176.300 -0.343 0.000 1.013 40 D CA 2.287 56.234 54.000 -0.088 0.000 0.883 40 D CB 0.258 41.109 40.800 0.086 0.000 0.915 40 D HN 0.602 nan 8.370 nan 0.000 0.448 41 E N 0.871 120.965 120.200 -0.176 0.000 2.072 41 E HA -0.137 4.213 4.350 0.000 0.000 0.191 41 E C 2.003 178.491 176.600 -0.186 0.000 0.985 41 E CA 0.898 57.201 56.400 -0.161 0.000 0.801 41 E CB -0.261 29.386 29.700 -0.090 0.000 0.750 41 E HN 0.411 nan 8.360 nan 0.000 0.452 42 E N 0.452 120.549 120.200 -0.171 0.000 2.250 42 E HA -0.020 4.330 4.350 0.000 0.000 0.192 42 E C 1.996 178.484 176.600 -0.188 0.000 0.986 42 E CA 0.700 57.017 56.400 -0.137 0.000 0.849 42 E CB -0.073 29.581 29.700 -0.078 0.000 0.797 42 E HN 0.322 nan 8.360 nan 0.000 0.482 43 G N 0.497 109.092 108.800 -0.341 0.000 2.534 43 G HA2 -0.110 3.850 3.960 0.000 0.000 0.217 43 G HA3 -0.110 3.850 3.960 0.000 0.000 0.217 43 G C 1.468 176.038 174.900 -0.549 0.000 1.128 43 G CA 0.629 45.480 45.100 -0.416 0.000 0.784 43 G HN 0.332 nan 8.290 nan 0.000 0.542 44 A N 0.804 123.262 122.820 -0.603 0.000 1.975 44 A HA 0.546 4.866 4.320 0.000 0.000 0.215 44 A C 2.693 180.191 177.584 -0.144 0.000 1.170 44 A CA 1.537 53.376 52.037 -0.330 0.000 0.656 44 A CB -0.444 18.381 19.000 -0.292 0.000 0.821 44 A HN 0.518 nan 8.150 nan 0.000 0.449 45 A N 0.254 122.991 122.820 -0.138 0.000 1.877 45 A HA -0.092 4.228 4.320 0.000 0.000 0.216 45 A C 2.455 180.013 177.584 -0.043 0.000 1.186 45 A CA 2.567 54.560 52.037 -0.074 0.000 0.620 45 A CB -1.390 17.568 19.000 -0.070 0.000 0.822 45 A HN 0.637 nan 8.150 nan 0.000 0.443 46 T N -1.441 113.088 114.554 -0.042 0.000 2.639 46 T HA 0.007 4.358 4.350 0.000 0.000 0.261 46 T C 2.063 176.775 174.700 0.021 0.000 1.053 46 T CA 1.765 63.862 62.100 -0.006 0.000 1.158 46 T CB -1.006 67.865 68.868 0.005 0.000 0.863 46 T HN 0.680 nan 8.240 nan 0.000 0.413 47 A N 1.983 124.833 122.820 0.050 0.000 2.032 47 A HA -0.150 4.170 4.320 0.000 0.000 0.221 47 A C 2.478 180.099 177.584 0.062 0.000 1.165 47 A CA 1.977 54.066 52.037 0.086 0.000 0.645 47 A CB -0.911 18.185 19.000 0.161 0.000 0.807 47 A HN 0.635 nan 8.150 nan 0.000 0.453 48 R N -0.580 119.939 120.500 0.032 0.000 2.073 48 R HA -0.140 4.200 4.340 0.000 0.000 0.229 48 R C 1.857 178.169 176.300 0.020 0.000 1.120 48 R CA 1.684 57.798 56.100 0.024 0.000 0.967 48 R CB -0.244 30.057 30.300 0.002 0.000 0.862 48 R HN 0.407 nan 8.270 nan 0.000 0.436 49 E N 0.900 121.108 120.200 0.013 0.000 2.051 49 E HA -0.107 4.243 4.350 0.000 0.000 0.192 49 E C 1.781 178.391 176.600 0.016 0.000 0.991 49 E CA 1.192 57.597 56.400 0.010 0.000 0.799 49 E CB -0.131 29.571 29.700 0.004 0.000 0.748 49 E HN 0.342 nan 8.360 nan 0.000 0.449 50 L N -0.320 120.916 121.223 0.022 0.000 2.633 50 L HA 0.084 4.424 4.340 0.000 0.000 0.235 50 L C 1.171 178.056 176.870 0.027 0.000 1.163 50 L CA 0.298 55.151 54.840 0.022 0.000 0.859 50 L CB -1.362 40.712 42.059 0.024 0.000 0.973 50 L HN 0.255 nan 8.230 nan 0.000 0.451 51 G N 0.721 109.541 108.800 0.033 0.000 2.642 51 G HA2 -0.331 3.630 3.960 0.000 0.000 0.231 51 G HA3 -0.331 3.630 3.960 0.000 0.000 0.231 51 G C -0.018 174.917 174.900 0.058 0.000 1.338 51 G CA 0.060 45.183 45.100 0.038 0.000 0.883 51 G HN 0.264 nan 8.290 nan 0.000 0.570 52 D N 0.644 121.080 120.400 0.060 0.000 2.338 52 D HA 0.434 5.074 4.640 0.000 0.000 0.239 52 D C 2.049 178.416 176.300 0.113 0.000 1.095 52 D CA 1.545 55.596 54.000 0.086 0.000 0.888 52 D CB -0.375 40.467 40.800 0.071 0.000 0.899 52 D HN 0.877 nan 8.370 nan 0.000 0.525 53 A N -0.650 122.216 122.820 0.076 0.000 2.220 53 A HA 0.599 4.919 4.320 0.000 0.000 0.211 53 A C 1.028 178.622 177.584 0.017 0.000 1.176 53 A CA 0.346 52.402 52.037 0.031 0.000 0.834 53 A CB 0.377 19.366 19.000 -0.017 0.000 0.868 53 A HN 0.225 nan 8.150 nan 0.000 0.488 54 A N -0.205 122.674 122.820 0.097 0.000 2.386 54 A HA 0.862 5.182 4.320 0.000 0.000 0.308 54 A C -0.372 177.361 177.584 0.248 0.000 1.128 54 A CA -0.770 51.346 52.037 0.131 0.000 0.789 54 A CB 1.177 20.226 19.000 0.082 0.000 1.325 54 A HN 0.176 nan 8.150 nan 0.000 0.437 55 R N -1.036 119.640 120.500 0.293 0.000 2.855 55 R HA 0.492 4.832 4.340 0.000 0.000 0.266 55 R C -2.015 174.444 176.300 0.266 0.000 1.034 55 R CA -0.524 55.776 56.100 0.334 0.000 0.944 55 R CB 1.344 31.968 30.300 0.541 0.000 1.219 55 R HN 0.786 nan 8.270 nan 0.000 0.474 56 Y N 0.593 120.945 120.300 0.086 0.000 2.391 56 Y HA 0.411 4.961 4.550 -0.000 0.000 0.341 56 Y C -1.086 174.753 175.900 -0.103 0.000 0.965 56 Y CA -0.453 57.648 58.100 0.002 0.000 1.067 56 Y CB 1.853 40.308 38.460 -0.008 0.000 1.199 56 Y HN 0.269 nan 8.280 nan 0.000 0.450 57 Q N 3.948 123.146 119.800 -1.004 0.000 2.397 57 Q HA 0.167 4.507 4.340 0.000 0.000 0.275 57 Q C -1.649 173.821 176.000 -0.883 0.000 1.090 57 Q CA -0.986 54.364 55.803 -0.755 0.000 0.809 57 Q CB 2.114 30.570 28.738 -0.471 0.000 1.362 57 Q HN 0.909 nan 8.270 nan 0.000 0.431 58 H N 1.892 120.666 119.070 -0.494 0.000 2.742 58 H HA 0.477 5.034 4.556 0.001 0.000 0.302 58 H C -1.185 173.968 175.328 -0.292 0.000 1.069 58 H CA 0.007 55.878 56.048 -0.295 0.000 1.446 58 H CB 0.318 30.020 29.762 -0.101 0.000 1.462 58 H HN 0.366 nan 8.280 nan 0.000 0.499 59 L N 5.611 126.327 121.223 -0.844 0.000 2.415 59 L HA 0.230 4.570 4.340 0.000 0.000 0.268 59 L C -1.064 175.435 176.870 -0.619 0.000 0.984 59 L CA -0.860 53.576 54.840 -0.674 0.000 0.853 59 L CB 1.078 42.707 42.059 -0.717 0.000 1.215 59 L HN 0.743 nan 8.230 nan 0.000 0.419 60 D N 3.245 123.398 120.400 -0.412 0.000 2.365 60 D HA 0.057 4.697 4.640 0.000 0.000 0.237 60 D C 1.027 177.248 176.300 -0.131 0.000 1.190 60 D CA -0.171 53.716 54.000 -0.188 0.000 0.867 60 D CB 1.671 42.474 40.800 0.005 0.000 1.050 60 D HN 0.282 nan 8.370 nan 0.000 0.491 61 V N 3.452 123.313 119.914 -0.088 0.000 2.546 61 V HA -0.259 3.861 4.120 0.000 0.000 0.254 61 V C 2.182 178.519 176.094 0.406 0.000 1.076 61 V CA 2.567 64.977 62.300 0.183 0.000 1.087 61 V CB -0.599 31.345 31.823 0.200 0.000 0.674 61 V HN 0.878 nan 8.190 nan 0.000 0.470 62 T N -3.184 111.496 114.554 0.211 0.000 3.100 62 T HA 0.210 4.560 4.350 0.000 0.000 0.253 62 T C 0.593 175.406 174.700 0.187 0.000 1.118 62 T CA 0.133 62.345 62.100 0.187 0.000 1.058 62 T CB -0.208 68.730 68.868 0.117 0.000 0.953 62 T HN 0.315 nan 8.240 nan 0.000 0.515 63 I N 2.009 122.701 120.570 0.203 0.000 2.312 63 I HA 0.266 4.436 4.170 0.000 0.000 0.290 63 I C 1.474 177.737 176.117 0.243 0.000 1.008 63 I CA -0.562 60.840 61.300 0.171 0.000 1.226 63 I CB 1.725 39.790 38.000 0.109 0.000 1.371 63 I HN 0.160 nan 8.210 nan 0.000 0.468 64 E N 3.985 124.295 120.200 0.183 0.000 2.160 64 E HA -0.250 4.100 4.350 0.000 0.000 0.195 64 E C 1.173 177.878 176.600 0.176 0.000 0.991 64 E CA 1.774 58.275 56.400 0.168 0.000 0.810 64 E CB 0.423 30.174 29.700 0.084 0.000 0.742 64 E HN 0.654 nan 8.360 nan 0.000 0.466 65 E N 0.612 120.889 120.200 0.128 0.000 2.076 65 E HA -0.117 4.234 4.350 0.000 0.000 0.190 65 E C 1.805 178.461 176.600 0.094 0.000 0.979 65 E CA 0.910 57.370 56.400 0.098 0.000 0.807 65 E CB -0.111 29.628 29.700 0.065 0.000 0.761 65 E HN 0.221 nan 8.360 nan 0.000 0.454 66 D N -0.237 120.207 120.400 0.072 0.000 2.172 66 D HA -0.200 4.440 4.640 0.000 0.000 0.196 66 D C 1.555 177.809 176.300 -0.077 0.000 0.999 66 D CA 1.010 54.999 54.000 -0.018 0.000 0.856 66 D CB -0.179 40.579 40.800 -0.070 0.000 0.934 66 D HN 0.253 nan 8.370 nan 0.000 0.453 67 W N 1.143 122.428 121.300 -0.025 0.000 2.354 67 W HA -0.148 4.512 4.660 0.000 0.000 0.315 67 W C 2.844 179.349 176.519 -0.023 0.000 1.206 67 W CA 0.763 58.087 57.345 -0.034 0.000 1.290 67 W CB -0.295 29.139 29.460 -0.043 0.000 1.152 67 W HN 0.016 nan 8.180 nan 0.000 0.489 68 Q N -0.319 119.628 119.800 0.244 0.000 2.170 68 Q HA -0.221 4.119 4.340 0.000 0.000 0.203 68 Q C 2.239 178.298 176.000 0.099 0.000 0.976 68 Q CA 1.509 57.399 55.803 0.144 0.000 0.858 68 Q CB -0.318 28.478 28.738 0.097 0.000 0.907 68 Q HN 0.252 nan 8.270 nan 0.000 0.433 69 R N 0.123 120.665 120.500 0.070 0.000 2.062 69 R HA -0.099 4.241 4.340 0.000 0.000 0.229 69 R C 2.036 178.370 176.300 0.056 0.000 1.128 69 R CA 1.139 57.267 56.100 0.048 0.000 0.960 69 R CB -0.086 30.223 30.300 0.015 0.000 0.855 69 R HN 0.130 nan 8.270 nan 0.000 0.432 70 V N 0.815 120.731 119.914 0.003 0.000 2.332 70 V HA -0.235 3.885 4.120 0.000 0.000 0.248 70 V C 2.476 178.633 176.094 0.104 0.000 1.055 70 V CA 1.656 63.955 62.300 -0.001 0.000 1.038 70 V CB -0.309 31.409 31.823 -0.175 0.000 0.651 70 V HN 0.178 nan 8.190 nan 0.000 0.450 71 V N 0.356 120.337 119.914 0.111 0.000 2.295 71 V HA -0.259 3.861 4.120 0.000 0.000 0.246 71 V C 2.719 178.870 176.094 0.096 0.000 1.049 71 V CA 2.079 64.452 62.300 0.122 0.000 1.024 71 V CB -1.201 30.705 31.823 0.138 0.000 0.648 71 V HN 0.565 nan 8.190 nan 0.000 0.447 72 A N -1.080 121.795 122.820 0.092 0.000 2.019 72 A HA -0.260 4.061 4.320 0.000 0.000 0.219 72 A C 2.134 179.766 177.584 0.079 0.000 1.164 72 A CA 2.073 54.152 52.037 0.070 0.000 0.644 72 A CB -0.688 18.352 19.000 0.066 0.000 0.805 72 A HN 0.693 nan 8.150 nan 0.000 0.449 73 Y N 0.463 120.754 120.300 -0.014 0.000 2.153 73 Y HA 0.033 4.582 4.550 -0.000 0.000 0.289 73 Y C 2.619 178.497 175.900 -0.036 0.000 1.127 73 Y CA 1.145 59.225 58.100 -0.034 0.000 1.131 73 Y CB -0.814 37.621 38.460 -0.042 0.000 0.995 73 Y HN 0.278 nan 8.280 nan 0.000 0.505 74 A N 0.934 123.693 122.820 -0.102 0.000 1.865 74 A HA -0.256 4.064 4.320 0.000 0.000 0.217 74 A C 2.288 179.811 177.584 -0.101 0.000 1.191 74 A CA 2.263 54.236 52.037 -0.107 0.000 0.623 74 A CB -0.980 18.090 19.000 0.116 0.000 0.826 74 A HN 0.512 nan 8.150 nan 0.000 0.444 75 R N 0.694 121.176 120.500 -0.030 0.000 2.136 75 R HA -0.189 4.151 4.340 0.000 0.000 0.242 75 R C 1.222 177.476 176.300 -0.076 0.000 1.131 75 R CA 2.352 58.440 56.100 -0.020 0.000 0.937 75 R CB -0.759 29.543 30.300 0.002 0.000 0.863 75 R HN 0.654 nan 8.270 nan 0.000 0.435 76 E N -0.655 119.475 120.200 -0.117 0.000 2.301 76 E HA -0.018 4.332 4.350 0.000 0.000 0.195 76 E C 0.361 176.795 176.600 -0.277 0.000 1.171 76 E CA 0.138 56.452 56.400 -0.144 0.000 1.142 76 E CB 0.336 29.979 29.700 -0.094 0.000 1.218 76 E HN 0.362 nan 8.360 nan 0.000 0.448 77 E N -1.240 118.730 120.200 -0.383 0.000 2.571 77 E HA 0.112 4.462 4.350 0.000 0.000 0.204 77 E C 0.394 176.547 176.600 -0.745 0.000 0.851 77 E CA 0.349 56.328 56.400 -0.701 0.000 1.358 77 E CB 0.351 29.350 29.700 -1.168 0.000 1.327 77 E HN 0.136 nan 8.360 nan 0.000 0.665 78 F N -1.432 118.435 119.950 -0.138 0.000 2.784 78 F HA 0.512 5.040 4.527 0.001 0.000 0.323 78 F C 1.442 177.206 175.800 -0.059 0.000 1.085 78 F CA 0.471 58.419 58.000 -0.086 0.000 1.196 78 F CB 1.819 40.774 39.000 -0.075 0.000 1.053 78 F HN 0.236 nan 8.300 nan 0.000 0.578 79 G N -0.074 108.775 108.800 0.082 0.000 2.796 79 G HA2 -0.046 3.914 3.960 0.000 0.000 0.198 79 G HA3 -0.046 3.914 3.960 0.000 0.000 0.198 79 G C 0.230 175.154 174.900 0.039 0.000 1.062 79 G CA 0.064 45.191 45.100 0.046 0.000 0.752 79 G HN 0.610 nan 8.290 nan 0.000 0.487 80 S N -1.802 113.935 115.700 0.061 0.000 2.694 80 S HA 0.686 5.156 4.470 0.000 0.000 0.273 80 S C -1.516 173.115 174.600 0.053 0.000 1.180 80 S CA -0.110 58.116 58.200 0.043 0.000 0.864 80 S CB 2.188 65.405 63.200 0.028 0.000 1.198 80 S HN 1.322 nan 8.310 nan 0.000 0.499 81 V N 2.063 122.000 119.914 0.038 0.000 2.409 81 V HA 0.470 4.590 4.120 0.000 0.000 0.290 81 V C -0.509 175.598 176.094 0.022 0.000 1.017 81 V CA -0.524 61.799 62.300 0.038 0.000 0.841 81 V CB 1.189 33.041 31.823 0.048 0.000 1.003 81 V HN 0.965 nan 8.190 nan 0.000 0.426 82 D N 3.267 123.674 120.400 0.012 0.000 2.490 82 D HA 0.181 4.821 4.640 0.000 0.000 0.244 82 D C 0.965 177.266 176.300 0.003 0.000 0.979 82 D CA 0.884 54.886 54.000 0.004 0.000 0.924 82 D CB 1.159 41.956 40.800 -0.005 0.000 1.075 82 D HN 0.646 nan 8.370 nan 0.000 0.488 83 G N 0.491 109.292 108.800 0.002 0.000 2.537 83 G HA2 0.571 4.532 3.960 0.000 0.000 0.308 83 G HA3 0.571 4.532 3.960 0.000 0.000 0.308 83 G C -1.685 173.227 174.900 0.019 0.000 1.237 83 G CA -0.402 44.701 45.100 0.005 0.000 0.968 83 G HN 0.079 nan 8.290 nan 0.000 0.481 84 L N 0.678 121.916 121.223 0.025 0.000 2.505 84 L HA 0.642 4.982 4.340 0.000 0.000 0.266 84 L C -1.235 175.662 176.870 0.044 0.000 0.954 84 L CA -0.590 54.280 54.840 0.050 0.000 0.852 84 L CB 2.365 44.465 42.059 0.067 0.000 1.282 84 L HN 0.380 nan 8.230 nan 0.000 0.403 85 V N 3.926 123.869 119.914 0.049 0.000 2.334 85 V HA 0.501 4.621 4.120 0.000 0.000 0.281 85 V C -0.191 175.941 176.094 0.064 0.000 1.016 85 V CA -0.636 61.688 62.300 0.040 0.000 0.832 85 V CB 1.096 32.934 31.823 0.024 0.000 0.999 85 V HN 0.713 nan 8.190 nan 0.000 0.439 86 N N 4.430 123.171 118.700 0.068 0.000 2.521 86 N HA 0.164 4.904 4.740 0.000 0.000 0.236 86 N C 0.773 176.317 175.510 0.056 0.000 1.067 86 N CA 0.147 53.255 53.050 0.097 0.000 0.939 86 N CB 0.709 39.253 38.487 0.095 0.000 1.201 86 N HN 0.735 nan 8.380 nan 0.000 0.511 87 N N 1.055 119.786 118.700 0.051 0.000 2.250 87 N HA 0.044 4.784 4.740 0.000 0.000 0.190 87 N C -0.109 175.422 175.510 0.036 0.000 1.116 87 N CA -0.166 52.903 53.050 0.033 0.000 0.881 87 N CB 0.608 39.109 38.487 0.023 0.000 1.006 87 N HN 0.358 nan 8.380 nan 0.000 0.491 88 A N 0.407 123.253 122.820 0.043 0.000 2.440 88 A HA 0.590 4.910 4.320 0.000 0.000 0.251 88 A C 0.528 178.144 177.584 0.053 0.000 1.089 88 A CA 0.447 52.507 52.037 0.038 0.000 0.779 88 A CB 0.316 19.329 19.000 0.023 0.000 1.022 88 A HN 0.361 nan 8.150 nan 0.000 0.492 89 G N 0.097 108.930 108.800 0.055 0.000 2.349 89 G HA2 0.536 4.496 3.960 0.000 0.000 0.294 89 G HA3 0.536 4.496 3.960 0.000 0.000 0.294 89 G C -1.042 173.907 174.900 0.081 0.000 1.380 89 G CA -0.112 45.033 45.100 0.074 0.000 0.811 89 G HN 1.645 nan 8.290 nan 0.000 0.519 90 I N -1.986 118.647 120.570 0.104 0.000 2.730 90 I HA 0.850 5.020 4.170 0.000 0.000 0.298 90 I C -0.011 176.169 176.117 0.105 0.000 1.089 90 I CA -0.886 60.457 61.300 0.072 0.000 1.041 90 I CB 2.152 40.176 38.000 0.040 0.000 1.235 90 I HN 0.612 nan 8.210 nan 0.000 0.423 91 S N 2.479 118.159 115.700 -0.034 0.000 2.686 91 S HA 0.706 5.176 4.470 0.000 0.000 0.270 91 S C -0.229 174.292 174.600 -0.131 0.000 1.194 91 S CA -0.101 57.954 58.200 -0.242 0.000 0.990 91 S CB 1.094 64.049 63.200 -0.409 0.000 1.029 91 S HN 0.805 nan 8.310 nan 0.000 0.560 92 T N 0.939 115.375 114.554 -0.197 0.000 3.109 92 T HA 0.567 4.917 4.350 0.000 0.000 0.311 92 T C -0.476 174.185 174.700 -0.065 0.000 1.011 92 T CA -0.579 61.490 62.100 -0.051 0.000 1.026 92 T CB 1.300 70.201 68.868 0.054 0.000 1.047 92 T HN 0.746 nan 8.240 nan 0.000 0.448 93 G N 4.022 112.802 108.800 -0.034 0.000 3.749 93 G HA2 0.625 4.585 3.960 0.000 0.000 0.339 93 G HA3 0.625 4.585 3.960 0.000 0.000 0.339 93 G C -0.452 174.453 174.900 0.009 0.000 1.513 93 G CA -0.683 44.400 45.100 -0.029 0.000 1.035 93 G HN 0.800 nan 8.290 nan 0.000 0.480 94 M N 0.263 119.875 119.600 0.020 0.000 2.569 94 M HA 0.508 4.989 4.480 0.000 0.000 0.287 94 M C -1.949 174.416 176.300 0.107 0.000 1.130 94 M CA -0.829 54.523 55.300 0.086 0.000 0.885 94 M CB 1.146 33.819 32.600 0.121 0.000 1.759 94 M HN 0.016 nan 8.290 nan 0.000 0.515 95 F N 1.690 121.673 119.950 0.055 0.000 2.545 95 F HA 0.154 4.682 4.527 0.002 0.000 0.348 95 F C 1.596 177.432 175.800 0.061 0.000 1.163 95 F CA 0.219 58.252 58.000 0.055 0.000 1.331 95 F CB 0.538 39.564 39.000 0.043 0.000 1.138 95 F HN 0.743 nan 8.300 nan 0.000 0.602 96 L N 1.682 123.064 121.223 0.265 0.000 2.012 96 L HA -0.234 4.106 4.340 0.000 0.000 0.210 96 L C 2.034 178.988 176.870 0.141 0.000 1.073 96 L CA 1.806 56.754 54.840 0.179 0.000 0.748 96 L CB -0.400 41.741 42.059 0.136 0.000 0.891 96 L HN 0.675 nan 8.230 nan 0.000 0.431 97 E N -0.861 119.414 120.200 0.126 0.000 2.219 97 E HA -0.225 4.125 4.350 0.000 0.000 0.198 97 E C 1.879 178.518 176.600 0.064 0.000 0.998 97 E CA 1.855 58.291 56.400 0.061 0.000 0.818 97 E CB -0.224 29.484 29.700 0.013 0.000 0.741 97 E HN 0.570 nan 8.360 nan 0.000 0.477 98 T N 0.168 114.786 114.554 0.107 0.000 2.937 98 T HA -0.072 4.278 4.350 0.000 0.000 0.260 98 T C 0.726 175.485 174.700 0.098 0.000 1.051 98 T CA 0.217 62.375 62.100 0.097 0.000 1.141 98 T CB -0.007 68.939 68.868 0.131 0.000 0.879 98 T HN 0.142 nan 8.240 nan 0.000 0.459 99 E N 2.824 123.099 120.200 0.125 0.000 2.415 99 E HA 0.137 4.487 4.350 0.000 0.000 0.263 99 E C 0.015 176.686 176.600 0.118 0.000 0.995 99 E CA -0.467 56.014 56.400 0.135 0.000 0.915 99 E CB 0.475 30.290 29.700 0.190 0.000 0.951 99 E HN 0.390 nan 8.360 nan 0.000 0.449 100 S N 2.352 118.116 115.700 0.107 0.000 2.592 100 S HA -0.010 4.460 4.470 0.000 0.000 0.271 100 S C 1.146 175.817 174.600 0.119 0.000 1.326 100 S CA -0.416 57.836 58.200 0.086 0.000 1.024 100 S CB 1.723 64.964 63.200 0.069 0.000 0.921 100 S HN 0.567 nan 8.310 nan 0.000 0.527 101 V N 0.651 120.611 119.914 0.077 0.000 2.867 101 V HA -0.069 4.051 4.120 0.000 0.000 0.260 101 V C 1.809 177.990 176.094 0.146 0.000 1.099 101 V CA 2.049 64.401 62.300 0.087 0.000 1.122 101 V CB -1.037 30.785 31.823 -0.001 0.000 0.708 101 V HN 0.896 nan 8.190 nan 0.000 0.490 102 E N 0.279 120.546 120.200 0.112 0.000 2.122 102 E HA 0.023 4.373 4.350 0.000 0.000 0.190 102 E C 2.391 179.056 176.600 0.109 0.000 0.977 102 E CA 0.911 57.370 56.400 0.099 0.000 0.820 102 E CB -0.289 29.451 29.700 0.067 0.000 0.770 102 E HN 0.560 nan 8.360 nan 0.000 0.462 103 R N -0.822 119.748 120.500 0.115 0.000 2.073 103 R HA -0.062 4.278 4.340 0.000 0.000 0.229 103 R C 2.084 178.449 176.300 0.108 0.000 1.120 103 R CA 0.812 56.969 56.100 0.095 0.000 0.967 103 R CB -0.299 30.054 30.300 0.089 0.000 0.862 103 R HN 0.197 nan 8.270 nan 0.000 0.436 104 F N 1.629 121.602 119.950 0.040 0.000 2.043 104 F HA -0.271 4.255 4.527 -0.003 0.000 0.297 104 F C 2.332 178.154 175.800 0.037 0.000 1.121 104 F CA 1.818 59.843 58.000 0.040 0.000 1.199 104 F CB -0.107 38.912 39.000 0.032 0.000 0.968 104 F HN -0.102 nan 8.300 nan 0.000 0.478 105 R N 0.155 120.823 120.500 0.280 0.000 2.091 105 R HA -0.198 4.142 4.340 0.000 0.000 0.238 105 R C 2.390 178.721 176.300 0.051 0.000 1.136 105 R CA 1.688 57.887 56.100 0.165 0.000 0.959 105 R CB -0.495 29.894 30.300 0.149 0.000 0.856 105 R HN 0.313 nan 8.270 nan 0.000 0.437 106 K N 0.731 121.159 120.400 0.047 0.000 1.978 106 K HA -0.158 4.162 4.320 0.000 0.000 0.214 106 K C 2.020 178.618 176.600 -0.004 0.000 1.049 106 K CA 1.914 58.218 56.287 0.028 0.000 0.939 106 K CB -0.099 32.423 32.500 0.037 0.000 0.721 106 K HN -0.001 nan 8.250 nan 0.000 0.441 107 V N 1.125 121.016 119.914 -0.040 0.000 2.255 107 V HA -0.255 3.865 4.120 0.000 0.000 0.247 107 V C 2.468 178.510 176.094 -0.087 0.000 1.051 107 V CA 1.822 64.089 62.300 -0.056 0.000 1.018 107 V CB -0.529 31.251 31.823 -0.072 0.000 0.641 107 V HN 0.167 nan 8.190 nan 0.000 0.445 108 V N -0.325 119.478 119.914 -0.184 0.000 2.380 108 V HA -0.269 3.851 4.120 0.000 0.000 0.251 108 V C 2.654 178.718 176.094 -0.051 0.000 1.063 108 V CA 2.108 64.311 62.300 -0.161 0.000 1.055 108 V CB -0.698 31.000 31.823 -0.208 0.000 0.657 108 V HN 0.544 nan 8.190 nan 0.000 0.455 109 E N 0.007 120.198 120.200 -0.016 0.000 2.110 109 E HA -0.162 4.188 4.350 0.000 0.000 0.193 109 E C 2.115 178.742 176.600 0.044 0.000 0.988 109 E CA 1.461 57.876 56.400 0.026 0.000 0.804 109 E CB -0.104 29.619 29.700 0.038 0.000 0.745 109 E HN 0.638 nan 8.360 nan 0.000 0.458 110 I N 0.935 121.525 120.570 0.034 0.000 2.333 110 I HA -0.203 3.967 4.170 0.000 0.000 0.246 110 I C 1.808 177.956 176.117 0.052 0.000 1.106 110 I CA 0.597 61.929 61.300 0.053 0.000 1.411 110 I CB -0.178 37.849 38.000 0.044 0.000 1.082 110 I HN -0.008 nan 8.210 nan 0.000 0.420 111 N N 0.662 119.373 118.700 0.018 0.000 2.197 111 N HA -0.069 4.671 4.740 0.000 0.000 0.184 111 N C 1.599 177.106 175.510 -0.004 0.000 1.030 111 N CA 0.993 54.041 53.050 -0.002 0.000 0.851 111 N CB -0.340 38.117 38.487 -0.051 0.000 1.003 111 N HN 0.123 nan 8.380 nan 0.000 0.430 112 L N 0.902 122.118 121.223 -0.011 0.000 2.046 112 L HA 0.085 4.425 4.340 0.000 0.000 0.203 112 L C 1.909 178.807 176.870 0.048 0.000 1.111 112 L CA 1.753 56.594 54.840 0.001 0.000 0.769 112 L CB -1.380 40.667 42.059 -0.020 0.000 0.914 112 L HN 0.073 nan 8.230 nan 0.000 0.448 113 T N 0.056 114.640 114.554 0.050 0.000 2.653 113 T HA -0.221 4.129 4.350 0.000 0.000 0.268 113 T C 1.722 176.506 174.700 0.140 0.000 1.035 113 T CA 1.523 63.690 62.100 0.112 0.000 1.154 113 T CB -1.260 67.659 68.868 0.085 0.000 0.862 113 T HN 0.612 nan 8.240 nan 0.000 0.441 114 G N 1.648 110.519 108.800 0.118 0.000 2.574 114 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 114 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 114 G C 1.833 176.802 174.900 0.115 0.000 1.173 114 G CA 1.805 47.005 45.100 0.167 0.000 0.772 114 G HN 0.625 nan 8.290 nan 0.000 0.585 115 V N -1.643 118.318 119.914 0.078 0.000 2.626 115 V HA 0.027 4.147 4.120 0.000 0.000 0.252 115 V C 2.366 178.408 176.094 -0.087 0.000 1.067 115 V CA 1.900 64.207 62.300 0.012 0.000 1.081 115 V CB -0.690 31.148 31.823 0.025 0.000 0.686 115 V HN 0.256 nan 8.190 nan 0.000 0.468 116 F N 1.653 121.505 119.950 -0.163 0.000 2.113 116 F HA -0.020 4.506 4.527 -0.001 0.000 0.297 116 F C 1.968 177.585 175.800 -0.305 0.000 1.103 116 F CA 2.000 59.889 58.000 -0.185 0.000 1.248 116 F CB -0.308 38.619 39.000 -0.120 0.000 0.999 116 F HN 0.150 nan 8.300 nan 0.000 0.475 117 I N 0.441 120.681 120.570 -0.550 0.000 2.286 117 I HA -0.223 3.947 4.170 0.000 0.000 0.248 117 I C 2.731 178.072 176.117 -1.295 0.000 1.115 117 I CA 1.363 62.156 61.300 -0.845 0.000 1.392 117 I CB -1.391 36.250 38.000 -0.597 0.000 1.065 117 I HN 0.334 nan 8.210 nan 0.000 0.418 118 G N 0.682 108.553 108.800 -1.548 0.000 2.402 118 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 118 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 118 G C 1.730 176.157 174.900 -0.789 0.000 1.162 118 G CA 0.379 44.372 45.100 -1.845 0.000 0.777 118 G HN 0.172 nan 8.290 nan 0.000 0.539 119 M N 0.977 120.239 119.600 -0.563 0.000 2.084 119 M HA -0.084 4.396 4.480 0.000 0.000 0.259 119 M C 2.689 178.763 176.300 -0.376 0.000 1.072 119 M CA 2.207 57.294 55.300 -0.354 0.000 1.107 119 M CB -0.395 32.065 32.600 -0.233 0.000 1.299 119 M HN 0.332 nan 8.290 nan 0.000 0.413 120 K N -0.966 119.102 120.400 -0.553 0.000 2.283 120 K HA -0.018 4.302 4.320 0.000 0.000 0.202 120 K C 1.567 177.974 176.600 -0.322 0.000 1.048 120 K CA 1.593 57.624 56.287 -0.427 0.000 0.948 120 K CB -0.468 31.709 32.500 -0.539 0.000 0.742 120 K HN 0.165 nan 8.250 nan 0.000 0.458 121 T N 0.887 115.212 114.554 -0.383 0.000 2.732 121 T HA -0.061 4.289 4.350 0.000 0.000 0.261 121 T C 1.823 176.458 174.700 -0.108 0.000 1.040 121 T CA 1.073 63.042 62.100 -0.218 0.000 1.145 121 T CB -0.128 68.616 68.868 -0.208 0.000 0.866 121 T HN 0.078 nan 8.240 nan 0.000 0.427 122 V N 1.195 121.039 119.914 -0.117 0.000 3.141 122 V HA 0.036 4.156 4.120 0.000 0.000 0.265 122 V C 2.044 178.113 176.094 -0.041 0.000 1.126 122 V CA 0.653 62.938 62.300 -0.025 0.000 1.141 122 V CB -0.628 31.206 31.823 0.018 0.000 0.743 122 V HN 0.455 nan 8.190 nan 0.000 0.492 123 I N 1.471 121.991 120.570 -0.083 0.000 2.076 123 I HA -0.138 4.032 4.170 0.000 0.000 0.237 123 I C 0.092 176.186 176.117 -0.038 0.000 1.059 123 I CA 1.968 63.230 61.300 -0.064 0.000 1.317 123 I CB -1.288 36.660 38.000 -0.086 0.000 1.037 123 I HN 0.347 nan 8.210 nan 0.000 0.398 124 P HA -0.203 nan 4.420 nan 0.000 0.220 124 P C 1.164 178.458 177.300 -0.009 0.000 1.144 124 P CA 1.983 65.070 63.100 -0.021 0.000 0.800 124 P CB -0.086 31.601 31.700 -0.021 0.000 0.772 125 A N -0.434 122.384 122.820 -0.004 0.000 1.929 125 A HA -0.065 4.255 4.320 0.000 0.000 0.216 125 A C 2.323 179.911 177.584 0.007 0.000 1.176 125 A CA 1.412 53.455 52.037 0.009 0.000 0.628 125 A CB -1.157 17.857 19.000 0.024 0.000 0.816 125 A HN 0.122 nan 8.150 nan 0.000 0.444 126 M N -0.917 118.683 119.600 0.001 0.000 2.388 126 M HA -0.035 4.445 4.480 0.000 0.000 0.265 126 M C 1.958 178.256 176.300 -0.002 0.000 1.088 126 M CA 0.911 56.211 55.300 0.000 0.000 1.134 126 M CB -0.153 32.444 32.600 -0.004 0.000 1.384 126 M HN 0.304 nan 8.290 nan 0.000 0.447 127 K N 0.329 120.725 120.400 -0.006 0.000 2.002 127 K HA -0.177 4.143 4.320 0.000 0.000 0.209 127 K C 1.490 178.090 176.600 -0.001 0.000 1.048 127 K CA 1.203 57.487 56.287 -0.005 0.000 0.930 127 K CB -0.352 32.143 32.500 -0.008 0.000 0.714 127 K HN 0.247 nan 8.250 nan 0.000 0.438 128 D N 0.154 120.554 120.400 0.000 0.000 2.392 128 D HA -0.047 4.593 4.640 0.000 0.000 0.228 128 D C 0.911 177.214 176.300 0.005 0.000 1.003 128 D CA 0.296 54.297 54.000 0.002 0.000 0.917 128 D CB 0.313 41.114 40.800 0.003 0.000 0.890 128 D HN 0.207 nan 8.370 nan 0.000 0.532 129 A N -0.912 121.911 122.820 0.005 0.000 2.343 129 A HA 0.465 4.785 4.320 0.000 0.000 0.223 129 A C 1.558 179.146 177.584 0.006 0.000 1.214 129 A CA 0.775 52.816 52.037 0.007 0.000 0.900 129 A CB 0.426 19.432 19.000 0.010 0.000 0.942 129 A HN 0.216 nan 8.150 nan 0.000 0.507 130 G N -2.058 106.744 108.800 0.004 0.000 2.131 130 G HA2 0.325 4.285 3.960 0.000 0.000 0.223 130 G HA3 0.325 4.285 3.960 0.000 0.000 0.223 130 G C 1.249 176.152 174.900 0.004 0.000 0.990 130 G CA 0.410 45.513 45.100 0.005 0.000 0.671 130 G HN 2.391 nan 8.290 nan 0.000 0.521 131 G N -1.982 106.820 108.800 0.002 0.000 2.466 131 G HA2 0.596 4.556 3.960 0.000 0.000 0.316 131 G HA3 0.596 4.556 3.960 0.000 0.000 0.316 131 G C 0.743 175.643 174.900 0.001 0.000 1.270 131 G CA 0.874 45.975 45.100 0.001 0.000 0.982 131 G HN 2.612 nan 8.290 nan 0.000 0.506 132 G N -2.030 106.770 108.800 -0.000 0.000 2.345 132 G HA2 0.729 4.689 3.960 0.000 0.000 0.285 132 G HA3 0.729 4.689 3.960 0.000 0.000 0.285 132 G C -0.411 174.487 174.900 -0.003 0.000 1.297 132 G CA 0.877 45.977 45.100 -0.000 0.000 0.875 132 G HN 2.586 nan 8.290 nan 0.000 0.506 133 S N -0.868 114.831 115.700 -0.002 0.000 2.557 133 S HA 0.767 5.237 4.470 0.000 0.000 0.291 133 S C -0.668 173.931 174.600 -0.001 0.000 1.116 133 S CA -0.736 57.462 58.200 -0.003 0.000 0.992 133 S CB 1.565 64.763 63.200 -0.002 0.000 1.028 133 S HN 0.808 nan 8.310 nan 0.000 0.484 134 I N 2.989 123.555 120.570 -0.005 0.000 2.312 134 I HA 0.388 4.558 4.170 0.000 0.000 0.290 134 I C -0.890 175.227 176.117 -0.000 0.000 1.008 134 I CA -0.956 60.342 61.300 -0.004 0.000 1.226 134 I CB 1.693 39.684 38.000 -0.016 0.000 1.371 134 I HN 0.429 nan 8.210 nan 0.000 0.468 135 V N 6.460 126.378 119.914 0.007 0.000 2.304 135 V HA 0.261 4.381 4.120 0.000 0.000 0.278 135 V C -0.168 175.930 176.094 0.006 0.000 1.018 135 V CA -0.743 61.561 62.300 0.007 0.000 0.814 135 V CB 1.040 32.869 31.823 0.010 0.000 1.021 135 V HN 0.614 nan 8.190 nan 0.000 0.440 136 N N 5.303 124.001 118.700 -0.005 0.000 2.406 136 N HA 0.348 5.088 4.740 0.000 0.000 0.251 136 N C -0.258 175.222 175.510 -0.050 0.000 1.069 136 N CA -0.429 52.609 53.050 -0.020 0.000 0.947 136 N CB 1.372 39.842 38.487 -0.029 0.000 1.111 136 N HN 0.397 nan 8.380 nan 0.000 0.497 137 I N 0.886 121.430 120.570 -0.044 0.000 2.529 137 I HA 0.096 4.266 4.170 0.000 0.000 0.284 137 I C 1.253 177.283 176.117 -0.146 0.000 1.082 137 I CA 0.453 61.713 61.300 -0.068 0.000 1.406 137 I CB 0.699 38.686 38.000 -0.022 0.000 1.405 137 I HN 0.400 nan 8.210 nan 0.000 0.548 138 S N 3.895 119.439 115.700 -0.261 0.000 3.848 138 S HA 0.841 5.311 4.470 0.000 0.000 0.266 138 S C -0.464 173.963 174.600 -0.288 0.000 1.050 138 S CA 0.271 58.226 58.200 -0.407 0.000 1.322 138 S CB 1.326 64.025 63.200 -0.834 0.000 1.264 138 S HN 0.859 nan 8.310 nan 0.000 0.751 139 S N -0.837 114.673 115.700 -0.316 0.000 2.656 139 S HA 0.610 5.080 4.470 0.000 0.000 0.265 139 S C 0.592 175.213 174.600 0.034 0.000 1.110 139 S CA -0.010 58.175 58.200 -0.024 0.000 0.821 139 S CB 0.445 63.742 63.200 0.161 0.000 1.099 139 S HN 1.371 nan 8.310 nan 0.000 0.471 140 A N 0.594 123.496 122.820 0.136 0.000 2.084 140 A HA 0.224 4.544 4.320 0.000 0.000 0.221 140 A C 2.218 179.778 177.584 -0.040 0.000 1.161 140 A CA 2.230 54.297 52.037 0.051 0.000 0.653 140 A CB -1.545 17.494 19.000 0.065 0.000 0.802 140 A HN 1.719 nan 8.150 nan 0.000 0.457 141 A N -0.847 122.006 122.820 0.054 0.000 2.015 141 A HA 0.182 4.502 4.320 0.000 0.000 0.219 141 A C 2.127 179.722 177.584 0.017 0.000 1.163 141 A CA 1.604 53.703 52.037 0.104 0.000 0.646 141 A CB -0.798 18.381 19.000 0.299 0.000 0.806 141 A HN 0.762 nan 8.150 nan 0.000 0.448 142 G N -1.499 107.157 108.800 -0.241 0.000 3.042 142 G HA2 0.286 4.246 3.960 0.000 0.000 0.212 142 G HA3 0.286 4.246 3.960 0.000 0.000 0.212 142 G C 1.137 175.341 174.900 -1.160 0.000 1.166 142 G CA 0.183 44.845 45.100 -0.730 0.000 0.767 142 G HN 0.397 nan 8.290 nan 0.000 0.546 143 L N -0.297 120.588 121.223 -0.563 0.000 2.590 143 L HA 0.484 4.824 4.340 0.000 0.000 0.227 143 L C 0.907 177.599 176.870 -0.296 0.000 1.099 143 L CA 0.189 54.733 54.840 -0.493 0.000 0.872 143 L CB 0.068 41.982 42.059 -0.241 0.000 1.088 143 L HN 0.358 nan 8.230 nan 0.000 0.479 144 M N -3.291 116.294 119.600 -0.026 0.000 2.880 144 M HA 0.515 4.995 4.480 0.000 0.000 0.269 144 M C -0.479 176.062 176.300 0.401 0.000 1.248 144 M CA -0.725 54.715 55.300 0.233 0.000 0.821 144 M CB 1.242 33.839 32.600 -0.006 0.000 1.650 144 M HN -0.180 nan 8.290 nan 0.000 0.479 145 G N 2.120 111.066 108.800 0.244 0.000 2.396 145 G HA2 0.478 4.438 3.960 0.000 0.000 0.292 145 G HA3 0.478 4.438 3.960 0.000 0.000 0.292 145 G C -0.869 174.065 174.900 0.057 0.000 1.106 145 G CA -0.443 44.740 45.100 0.138 0.000 1.055 145 G HN 0.585 nan 8.290 nan 0.000 0.424 146 L N 3.211 124.478 121.223 0.073 0.000 2.265 146 L HA 0.541 4.881 4.340 0.000 0.000 0.289 146 L C 0.809 177.691 176.870 0.019 0.000 1.033 146 L CA -0.594 54.243 54.840 -0.005 0.000 0.814 146 L CB 1.161 43.216 42.059 -0.007 0.000 1.203 146 L HN 0.558 nan 8.230 nan 0.000 0.423 147 A N 5.031 127.842 122.820 -0.014 0.000 2.445 147 A HA 0.392 4.712 4.320 0.000 0.000 0.242 147 A C 0.825 178.357 177.584 -0.087 0.000 1.075 147 A CA -0.175 51.831 52.037 -0.051 0.000 0.777 147 A CB 0.176 19.128 19.000 -0.079 0.000 1.013 147 A HN 0.941 nan 8.150 nan 0.000 0.493 148 L N 0.623 121.755 121.223 -0.152 0.000 3.938 148 L HA -0.227 4.113 4.340 0.000 0.000 0.405 148 L C 1.024 177.875 176.870 -0.031 0.000 1.202 148 L CA 0.731 55.471 54.840 -0.166 0.000 0.920 148 L CB -2.873 39.042 42.059 -0.240 0.000 2.054 148 L HN 1.039 nan 8.230 nan 0.000 0.815 149 T N -6.806 107.773 114.554 0.043 0.000 2.969 149 T HA 0.177 4.527 4.350 0.000 0.000 0.258 149 T C 1.135 175.928 174.700 0.155 0.000 0.962 149 T CA 0.811 62.982 62.100 0.119 0.000 0.903 149 T CB 1.361 70.375 68.868 0.244 0.000 1.177 149 T HN 0.384 nan 8.240 nan 0.000 0.511 150 S N 2.465 118.248 115.700 0.138 0.000 4.152 150 S HA -0.386 4.084 4.470 0.000 0.000 0.538 150 S C 1.956 176.657 174.600 0.169 0.000 1.122 150 S CA 3.962 62.271 58.200 0.181 0.000 3.542 150 S CB -1.702 61.626 63.200 0.213 0.000 2.163 150 S HN 1.273 nan 8.310 nan 0.000 0.456 151 S N -0.067 115.668 115.700 0.059 0.000 2.402 151 S HA -0.099 4.371 4.470 0.000 0.000 0.229 151 S C 1.664 176.178 174.600 -0.143 0.000 1.021 151 S CA 1.648 59.650 58.200 -0.331 0.000 0.974 151 S CB -0.770 62.109 63.200 -0.535 0.000 0.800 151 S HN 0.817 nan 8.310 nan 0.000 0.484 152 Y N 2.725 122.971 120.300 -0.091 0.000 2.263 152 Y HA 0.196 4.747 4.550 0.002 0.000 0.292 152 Y C 2.419 178.333 175.900 0.024 0.000 1.130 152 Y CA 0.918 58.995 58.100 -0.039 0.000 1.179 152 Y CB -0.900 37.552 38.460 -0.013 0.000 0.998 152 Y HN 0.272 nan 8.280 nan 0.000 0.532 153 G N 0.121 109.025 108.800 0.173 0.000 2.421 153 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 153 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 153 G C 1.833 176.834 174.900 0.169 0.000 1.171 153 G CA 0.968 46.180 45.100 0.186 0.000 0.775 153 G HN 0.577 nan 8.290 nan 0.000 0.543 154 A N 1.278 124.148 122.820 0.084 0.000 1.883 154 A HA -0.086 4.234 4.320 0.000 0.000 0.217 154 A C 2.755 180.359 177.584 0.033 0.000 1.186 154 A CA 2.909 54.985 52.037 0.065 0.000 0.624 154 A CB -0.766 18.303 19.000 0.114 0.000 0.822 154 A HN 0.712 nan 8.150 nan 0.000 0.444 155 S N -0.802 114.854 115.700 -0.075 0.000 2.414 155 S HA -0.055 4.415 4.470 0.000 0.000 0.227 155 S C 1.785 176.325 174.600 -0.100 0.000 1.022 155 S CA 1.031 59.174 58.200 -0.094 0.000 0.958 155 S CB -0.151 62.961 63.200 -0.146 0.000 0.797 155 S HN 0.388 nan 8.310 nan 0.000 0.493 156 K N 0.887 121.174 120.400 -0.188 0.000 2.097 156 K HA 0.013 4.333 4.320 0.000 0.000 0.206 156 K C 1.476 178.025 176.600 -0.085 0.000 1.049 156 K CA 0.942 57.080 56.287 -0.248 0.000 0.933 156 K CB -0.606 31.617 32.500 -0.462 0.000 0.717 156 K HN 0.574 nan 8.250 nan 0.000 0.442 157 W N 0.916 122.144 121.300 -0.120 0.000 2.418 157 W HA -0.022 4.619 4.660 -0.031 0.000 0.292 157 W C 2.325 178.817 176.519 -0.045 0.000 1.213 157 W CA 1.551 58.864 57.345 -0.053 0.000 1.283 157 W CB -0.826 28.616 29.460 -0.029 0.000 1.119 157 W HN 0.217 nan 8.180 nan 0.000 0.542 158 G N -0.184 108.718 108.800 0.170 0.000 2.418 158 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 158 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 158 G C 1.414 176.332 174.900 0.030 0.000 1.158 158 G CA 1.520 46.669 45.100 0.081 0.000 0.771 158 G HN 0.125 nan 8.290 nan 0.000 0.545 159 V N 0.437 120.342 119.914 -0.015 0.000 2.759 159 V HA -0.075 4.045 4.120 0.000 0.000 0.256 159 V C 2.662 178.736 176.094 -0.034 0.000 1.080 159 V CA 1.837 64.115 62.300 -0.037 0.000 1.101 159 V CB -0.381 31.394 31.823 -0.081 0.000 0.698 159 V HN 0.408 nan 8.190 nan 0.000 0.477 160 R N 0.747 121.229 120.500 -0.030 0.000 2.055 160 R HA -0.054 4.286 4.340 0.000 0.000 0.228 160 R C 2.371 178.686 176.300 0.025 0.000 1.143 160 R CA 1.616 57.715 56.100 -0.001 0.000 0.945 160 R CB -0.789 29.497 30.300 -0.024 0.000 0.841 160 R HN 0.450 nan 8.270 nan 0.000 0.429 161 G N 0.772 109.603 108.800 0.051 0.000 2.470 161 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 161 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 161 G C 1.239 176.158 174.900 0.032 0.000 1.121 161 G CA 0.524 45.656 45.100 0.054 0.000 0.766 161 G HN 0.292 nan 8.290 nan 0.000 0.553 162 L N 0.616 121.856 121.223 0.027 0.000 2.131 162 L HA 0.161 4.501 4.340 0.000 0.000 0.206 162 L C 2.901 179.784 176.870 0.023 0.000 1.087 162 L CA 1.594 56.450 54.840 0.026 0.000 0.767 162 L CB -0.362 41.716 42.059 0.032 0.000 0.917 162 L HN 0.130 nan 8.230 nan 0.000 0.441 163 S N -0.139 115.570 115.700 0.015 0.000 2.353 163 S HA -0.221 4.250 4.470 0.000 0.000 0.222 163 S C 1.883 176.485 174.600 0.004 0.000 1.035 163 S CA 1.691 59.896 58.200 0.008 0.000 1.025 163 S CB -0.266 62.940 63.200 0.009 0.000 0.902 163 S HN 0.434 nan 8.310 nan 0.000 0.440 164 K N 1.010 121.412 120.400 0.004 0.000 2.032 164 K HA -0.142 4.178 4.320 0.000 0.000 0.209 164 K C 2.239 178.838 176.600 -0.001 0.000 1.048 164 K CA 1.612 57.897 56.287 -0.003 0.000 0.927 164 K CB -0.631 31.869 32.500 -0.001 0.000 0.712 164 K HN 0.416 nan 8.250 nan 0.000 0.441 165 L N -1.132 120.095 121.223 0.007 0.000 2.141 165 L HA 0.059 4.399 4.340 0.000 0.000 0.209 165 L C 2.298 179.173 176.870 0.008 0.000 1.094 165 L CA 1.699 56.543 54.840 0.008 0.000 0.763 165 L CB -0.702 41.364 42.059 0.012 0.000 0.908 165 L HN -0.037 nan 8.230 nan 0.000 0.437 166 A N 0.327 123.153 122.820 0.011 0.000 1.969 166 A HA 0.121 4.441 4.320 0.000 0.000 0.218 166 A C 2.537 180.117 177.584 -0.006 0.000 1.169 166 A CA 1.522 53.564 52.037 0.008 0.000 0.635 166 A CB -0.990 18.017 19.000 0.011 0.000 0.810 166 A HN 0.608 nan 8.150 nan 0.000 0.445 167 A N -0.187 122.626 122.820 -0.011 0.000 1.851 167 A HA -0.096 4.224 4.320 0.000 0.000 0.216 167 A C 2.372 179.941 177.584 -0.025 0.000 1.195 167 A CA 2.148 54.171 52.037 -0.024 0.000 0.622 167 A CB -1.369 17.613 19.000 -0.031 0.000 0.831 167 A HN 1.167 nan 8.150 nan 0.000 0.444 168 V N 0.215 120.116 119.914 -0.021 0.000 2.568 168 V HA -0.257 3.863 4.120 0.000 0.000 0.253 168 V C 1.957 178.044 176.094 -0.013 0.000 1.072 168 V CA 2.850 65.138 62.300 -0.019 0.000 1.084 168 V CB -0.718 31.096 31.823 -0.015 0.000 0.676 168 V HN 0.684 nan 8.190 nan 0.000 0.469 169 E N 0.224 120.419 120.200 -0.008 0.000 2.076 169 E HA -0.040 4.310 4.350 0.000 0.000 0.190 169 E C 2.077 178.672 176.600 -0.008 0.000 0.979 169 E CA 1.475 57.872 56.400 -0.004 0.000 0.807 169 E CB -0.160 29.541 29.700 0.002 0.000 0.761 169 E HN 0.608 nan 8.360 nan 0.000 0.454 170 L N 0.446 121.662 121.223 -0.012 0.000 2.558 170 L HA 0.129 4.469 4.340 0.000 0.000 0.225 170 L C 2.363 179.224 176.870 -0.015 0.000 1.128 170 L CA 0.182 55.013 54.840 -0.014 0.000 0.868 170 L CB -0.412 41.637 42.059 -0.018 0.000 1.006 170 L HN 0.173 nan 8.230 nan 0.000 0.454 171 G N 1.342 110.130 108.800 -0.019 0.000 2.574 171 G HA2 -0.388 3.572 3.960 0.000 0.000 0.220 171 G HA3 -0.388 3.572 3.960 0.000 0.000 0.220 171 G C 1.655 176.549 174.900 -0.009 0.000 1.173 171 G CA 1.818 46.904 45.100 -0.022 0.000 0.772 171 G HN 0.455 nan 8.290 nan 0.000 0.585 172 T N -1.703 112.849 114.554 -0.004 0.000 2.977 172 T HA -0.025 4.325 4.350 0.000 0.000 0.271 172 T C 1.380 176.082 174.700 0.003 0.000 1.105 172 T CA 1.544 63.646 62.100 0.003 0.000 1.116 172 T CB -0.039 68.831 68.868 0.004 0.000 0.878 172 T HN 0.280 nan 8.240 nan 0.000 0.509 173 D N 1.483 121.883 120.400 -0.001 0.000 2.342 173 D HA 0.189 4.829 4.640 0.000 0.000 0.221 173 D C 0.414 176.714 176.300 0.000 0.000 1.101 173 D CA -0.147 53.853 54.000 -0.001 0.000 0.837 173 D CB 0.151 40.948 40.800 -0.005 0.000 0.938 173 D HN 0.416 nan 8.370 nan 0.000 0.508 174 R N -0.270 120.231 120.500 0.002 0.000 3.654 174 R HA -0.155 4.185 4.340 0.000 0.000 0.302 174 R C -0.497 175.803 176.300 -0.001 0.000 1.166 174 R CA 0.370 56.473 56.100 0.005 0.000 0.810 174 R CB -2.279 28.026 30.300 0.009 0.000 1.323 174 R HN 0.193 nan 8.270 nan 0.000 0.478 175 I N 1.166 121.731 120.570 -0.008 0.000 2.354 175 I HA 0.262 4.432 4.170 0.000 0.000 0.286 175 I C 0.317 176.423 176.117 -0.019 0.000 1.007 175 I CA -0.423 60.869 61.300 -0.013 0.000 1.167 175 I CB 1.332 39.323 38.000 -0.016 0.000 1.320 175 I HN 0.017 nan 8.210 nan 0.000 0.458 176 R N 5.240 125.729 120.500 -0.018 0.000 2.265 176 R HA 0.642 4.982 4.340 0.000 0.000 0.319 176 R C -1.116 175.171 176.300 -0.022 0.000 1.006 176 R CA -0.632 55.453 56.100 -0.026 0.000 0.880 176 R CB 1.577 31.862 30.300 -0.025 0.000 1.077 176 R HN 0.315 nan 8.270 nan 0.000 0.454 177 V N 3.440 123.339 119.914 -0.026 0.000 2.409 177 V HA 0.413 4.533 4.120 0.000 0.000 0.291 177 V C -0.420 175.664 176.094 -0.016 0.000 1.020 177 V CA -0.875 61.414 62.300 -0.018 0.000 0.848 177 V CB 1.457 33.270 31.823 -0.017 0.000 0.990 177 V HN 0.847 nan 8.190 nan 0.000 0.430 178 N N 1.698 120.394 118.700 -0.006 0.000 2.416 178 N HA 0.720 5.460 4.740 0.000 0.000 0.276 178 N C -1.092 174.431 175.510 0.021 0.000 1.261 178 N CA -0.785 52.268 53.050 0.004 0.000 0.790 178 N CB 2.320 40.808 38.487 0.002 0.000 1.554 178 N HN 0.732 nan 8.380 nan 0.000 0.481 179 S N -0.306 115.429 115.700 0.059 0.000 2.519 179 S HA 0.617 5.087 4.470 0.000 0.000 0.309 179 S C -0.473 174.245 174.600 0.196 0.000 1.100 179 S CA -0.734 57.514 58.200 0.080 0.000 1.059 179 S CB 0.903 64.161 63.200 0.097 0.000 1.008 179 S HN 0.262 nan 8.310 nan 0.000 0.478 180 V N 3.438 123.411 119.914 0.099 0.000 2.834 180 V HA 0.362 4.482 4.120 0.000 0.000 0.301 180 V C 0.289 176.464 176.094 0.135 0.000 1.066 180 V CA -0.455 61.926 62.300 0.135 0.000 1.052 180 V CB 0.636 32.489 31.823 0.050 0.000 1.021 180 V HN 0.995 nan 8.190 nan 0.000 0.480 181 H N 3.071 122.131 119.070 -0.018 0.000 2.379 181 H HA 0.248 4.814 4.556 0.017 0.000 0.229 181 H C -2.565 172.782 175.328 0.032 0.000 1.423 181 H CA -1.472 54.566 56.048 -0.017 0.000 1.375 181 H CB 1.289 31.015 29.762 -0.060 0.000 1.592 181 H HN 0.502 nan 8.280 nan 0.000 0.507 182 P HA -0.005 nan 4.420 nan 0.000 0.265 182 P C 0.719 178.124 177.300 0.175 0.000 1.193 182 P CA 0.343 63.514 63.100 0.119 0.000 0.765 182 P CB 1.761 33.509 31.700 0.080 0.000 0.823 183 G N 2.460 111.379 108.800 0.199 0.000 2.714 183 G HA2 0.346 4.306 3.960 0.000 0.000 0.197 183 G HA3 0.346 4.306 3.960 0.000 0.000 0.197 183 G C -0.250 174.737 174.900 0.146 0.000 1.449 183 G CA -0.649 44.642 45.100 0.320 0.000 1.065 183 G HN 0.483 nan 8.290 nan 0.000 0.575 184 M N 1.643 121.204 119.600 -0.065 0.000 2.513 184 M HA 0.283 4.763 4.480 0.000 0.000 0.341 184 M C -0.358 175.842 176.300 -0.166 0.000 1.689 184 M CA 0.365 55.510 55.300 -0.258 0.000 1.202 184 M CB -0.491 31.687 32.600 -0.703 0.000 1.996 184 M HN 0.266 nan 8.290 nan 0.000 0.458 185 T N 4.871 119.379 114.554 -0.077 0.000 2.885 185 T HA 0.262 4.612 4.350 0.000 0.000 0.285 185 T C -1.261 173.448 174.700 0.015 0.000 1.019 185 T CA -0.320 61.769 62.100 -0.017 0.000 1.010 185 T CB 0.801 69.675 68.868 0.011 0.000 1.022 185 T HN 0.383 nan 8.240 nan 0.000 0.466 186 Y N 3.836 124.076 120.300 -0.101 0.000 2.636 186 Y HA 0.322 4.872 4.550 -0.001 0.000 0.341 186 Y C 0.877 176.739 175.900 -0.063 0.000 1.169 186 Y CA -0.432 57.612 58.100 -0.093 0.000 1.498 186 Y CB -0.797 37.612 38.460 -0.085 0.000 1.362 186 Y HN 0.752 nan 8.280 nan 0.000 0.494 187 T N 2.951 117.379 114.554 -0.209 0.000 2.876 187 T HA 0.389 4.739 4.350 0.000 0.000 0.277 187 T C -1.777 172.739 174.700 -0.307 0.000 0.997 187 T CA -1.731 60.254 62.100 -0.192 0.000 0.966 187 T CB 1.180 69.987 68.868 -0.102 0.000 1.312 187 T HN 0.189 nan 8.240 nan 0.000 0.598 188 P HA -0.158 nan 4.420 nan 0.000 0.213 188 P C 1.995 179.181 177.300 -0.190 0.000 1.170 188 P CA 1.594 64.576 63.100 -0.196 0.000 0.893 188 P CB -0.276 31.354 31.700 -0.117 0.000 0.784 189 M N 0.050 119.565 119.600 -0.142 0.000 2.202 189 M HA -0.094 4.386 4.480 0.000 0.000 0.262 189 M C 1.865 178.080 176.300 -0.142 0.000 1.063 189 M CA 3.011 58.239 55.300 -0.120 0.000 1.097 189 M CB -2.025 30.518 32.600 -0.095 0.000 1.382 189 M HN -0.074 nan 8.290 nan 0.000 0.413 190 T N -1.966 112.479 114.554 -0.182 0.000 3.023 190 T HA 0.304 4.654 4.350 0.000 0.000 0.266 190 T C 1.994 176.576 174.700 -0.196 0.000 1.093 190 T CA 0.698 62.692 62.100 -0.177 0.000 1.129 190 T CB -0.526 68.245 68.868 -0.162 0.000 0.899 190 T HN 0.495 nan 8.240 nan 0.000 0.491 191 A N 1.971 124.590 122.820 -0.335 0.000 2.019 191 A HA -0.061 4.259 4.320 0.000 0.000 0.219 191 A C 2.312 179.841 177.584 -0.092 0.000 1.164 191 A CA 1.234 53.102 52.037 -0.283 0.000 0.644 191 A CB -0.580 18.134 19.000 -0.478 0.000 0.805 191 A HN 0.602 nan 8.150 nan 0.000 0.449 192 E N -0.570 119.569 120.200 -0.100 0.000 2.268 192 E HA -0.112 4.238 4.350 0.000 0.000 0.195 192 E C 1.758 178.338 176.600 -0.034 0.000 0.995 192 E CA 1.387 57.754 56.400 -0.055 0.000 0.836 192 E CB -0.248 29.417 29.700 -0.058 0.000 0.763 192 E HN 0.652 nan 8.360 nan 0.000 0.491 193 T N -0.823 113.706 114.554 -0.041 0.000 2.821 193 T HA -0.032 4.318 4.350 0.000 0.000 0.267 193 T C 1.436 176.133 174.700 -0.004 0.000 1.046 193 T CA 1.327 63.412 62.100 -0.026 0.000 1.139 193 T CB 0.088 68.930 68.868 -0.044 0.000 0.871 193 T HN 0.429 nan 8.240 nan 0.000 0.454 194 G N 0.252 109.055 108.800 0.007 0.000 2.276 194 G HA2 -0.071 3.889 3.960 0.000 0.000 0.177 194 G HA3 -0.071 3.889 3.960 0.000 0.000 0.177 194 G C -0.102 174.817 174.900 0.030 0.000 1.017 194 G CA -0.770 44.344 45.100 0.024 0.000 0.750 194 G HN 0.333 nan 8.290 nan 0.000 0.506 195 I N 2.494 123.083 120.570 0.031 0.000 2.505 195 I HA 0.250 4.420 4.170 0.000 0.000 0.287 195 I C 0.768 176.948 176.117 0.106 0.000 1.104 195 I CA 0.078 61.392 61.300 0.022 0.000 1.387 195 I CB 0.103 38.097 38.000 -0.010 0.000 1.404 195 I HN 0.184 nan 8.210 nan 0.000 0.528 196 R N 6.256 126.737 120.500 -0.031 0.000 2.338 196 R HA 0.392 4.732 4.340 0.000 0.000 0.317 196 R C -0.171 175.957 176.300 -0.286 0.000 0.968 196 R CA -0.830 55.194 56.100 -0.128 0.000 0.849 196 R CB 1.207 31.470 30.300 -0.061 0.000 1.128 196 R HN 0.568 nan 8.270 nan 0.000 0.448 197 Q N 1.345 120.797 119.800 -0.579 0.000 2.354 197 Q HA 0.595 4.935 4.340 0.000 0.000 0.244 197 Q C 0.071 175.907 176.000 -0.274 0.000 0.969 197 Q CA -0.411 55.071 55.803 -0.535 0.000 0.885 197 Q CB 1.380 29.628 28.738 -0.816 0.000 1.241 197 Q HN 0.812 nan 8.270 nan 0.000 0.461 198 G N 0.830 109.520 108.800 -0.183 0.000 2.406 198 G HA2 -0.073 3.887 3.960 0.000 0.000 0.680 198 G HA3 -0.073 3.887 3.960 0.000 0.000 0.680 198 G C -1.566 173.291 174.900 -0.070 0.000 1.338 198 G CA -1.009 44.024 45.100 -0.111 0.000 0.941 198 G HN 0.697 nan 8.290 nan 0.000 0.633 199 E N -0.051 120.120 120.200 -0.049 0.000 2.290 199 E HA 0.460 4.810 4.350 0.000 0.000 0.277 199 E C 1.267 177.852 176.600 -0.025 0.000 1.035 199 E CA 1.560 57.941 56.400 -0.031 0.000 0.873 199 E CB 0.964 30.648 29.700 -0.025 0.000 1.029 199 E HN 2.069 nan 8.360 nan 0.000 0.419 200 G N 3.748 112.537 108.800 -0.018 0.000 2.279 200 G HA2 -0.320 3.640 3.960 0.000 0.000 0.223 200 G HA3 -0.320 3.640 3.960 0.000 0.000 0.223 200 G C 1.054 175.949 174.900 -0.008 0.000 1.015 200 G CA 0.203 45.294 45.100 -0.015 0.000 0.621 200 G HN 0.527 nan 8.290 nan 0.000 0.506 201 N N -0.457 118.241 118.700 -0.004 0.000 2.205 201 N HA -0.010 4.730 4.740 0.000 0.000 0.186 201 N C 0.569 176.134 175.510 0.092 0.000 1.015 201 N CA 1.351 54.411 53.050 0.016 0.000 0.862 201 N CB -0.164 38.309 38.487 -0.023 0.000 0.986 201 N HN 0.540 nan 8.380 nan 0.000 0.429 202 Y N 0.552 120.795 120.300 -0.094 0.000 2.837 202 Y HA 0.374 4.923 4.550 -0.002 0.000 0.356 202 Y C -2.003 173.834 175.900 -0.105 0.000 1.035 202 Y CA -2.892 55.138 58.100 -0.118 0.000 1.165 202 Y CB 1.265 39.619 38.460 -0.177 0.000 1.147 202 Y HN -0.031 nan 8.280 nan 0.000 0.628 203 P HA -0.146 nan 4.420 nan 0.000 0.220 203 P C 0.451 177.579 177.300 -0.287 0.000 1.144 203 P CA 1.496 64.474 63.100 -0.205 0.000 0.800 203 P CB 0.370 31.998 31.700 -0.121 0.000 0.772 204 N N -1.639 116.724 118.700 -0.560 0.000 2.362 204 N HA 0.036 4.776 4.740 0.000 0.000 0.211 204 N C -0.010 175.307 175.510 -0.322 0.000 1.170 204 N CA 0.548 53.342 53.050 -0.426 0.000 0.828 204 N CB -0.172 38.070 38.487 -0.409 0.000 1.034 204 N HN 0.049 nan 8.380 nan 0.000 0.475 205 T N -0.645 113.727 114.554 -0.304 0.000 2.921 205 T HA 0.311 4.661 4.350 0.000 0.000 0.297 205 T C -2.107 172.566 174.700 -0.045 0.000 1.013 205 T CA -1.955 60.083 62.100 -0.103 0.000 0.990 205 T CB 1.659 70.418 68.868 -0.183 0.000 1.023 205 T HN -0.252 nan 8.240 nan 0.000 0.447 206 P HA -0.068 nan 4.420 nan 0.000 0.217 206 P C 1.496 178.798 177.300 0.004 0.000 1.148 206 P CA 1.335 64.444 63.100 0.014 0.000 0.834 206 P CB 0.094 31.815 31.700 0.035 0.000 0.783 207 M N -2.915 116.689 119.600 0.008 0.000 2.562 207 M HA 0.080 4.560 4.480 0.000 0.000 0.257 207 M C 1.274 177.569 176.300 -0.009 0.000 1.099 207 M CA 1.166 56.469 55.300 0.004 0.000 1.099 207 M CB -0.678 31.930 32.600 0.013 0.000 1.427 207 M HN 0.070 nan 8.290 nan 0.000 0.489 208 G N 2.723 111.507 108.800 -0.027 0.000 2.168 208 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 208 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 208 G C 0.081 174.979 174.900 -0.004 0.000 0.997 208 G CA 0.972 46.050 45.100 -0.038 0.000 0.708 208 G HN 0.598 nan 8.290 nan 0.000 0.520 209 R N -2.447 118.064 120.500 0.019 0.000 2.766 209 R HA 0.811 5.151 4.340 0.000 0.000 0.270 209 R C -0.769 175.549 176.300 0.030 0.000 1.035 209 R CA -1.040 55.077 56.100 0.027 0.000 0.911 209 R CB 1.190 31.481 30.300 -0.014 0.000 1.243 209 R HN 0.190 nan 8.270 nan 0.000 0.460 210 V N -0.193 119.699 119.914 -0.037 0.000 3.211 210 V HA 0.721 4.842 4.120 0.000 0.000 0.319 210 V C 0.533 176.589 176.094 -0.063 0.000 1.096 210 V CA 0.011 62.249 62.300 -0.103 0.000 1.029 210 V CB 1.835 33.536 31.823 -0.203 0.000 1.137 210 V HN 0.920 nan 8.190 nan 0.000 0.453 214 P HA -0.098 nan 4.420 nan 0.000 0.219 214 P C 1.267 178.580 177.300 0.022 0.000 1.146 214 P CA 1.846 64.963 63.100 0.028 0.000 0.808 214 P CB 0.185 31.898 31.700 0.022 0.000 0.779 215 G N 0.185 108.998 108.800 0.021 0.000 2.432 215 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 215 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 215 G C 1.338 176.247 174.900 0.015 0.000 1.135 215 G CA 0.543 45.652 45.100 0.016 0.000 0.767 215 G HN 0.319 nan 8.290 nan 0.000 0.550 216 E N -0.232 119.978 120.200 0.017 0.000 2.152 216 E HA -0.032 4.318 4.350 0.000 0.000 0.192 216 E C 2.269 178.882 176.600 0.022 0.000 0.983 216 E CA 0.419 56.829 56.400 0.017 0.000 0.818 216 E CB 0.011 29.721 29.700 0.017 0.000 0.758 216 E HN 0.435 nan 8.360 nan 0.000 0.467 217 I N 1.321 121.906 120.570 0.024 0.000 2.406 217 I HA -0.106 4.064 4.170 0.000 0.000 0.249 217 I C 2.387 178.517 176.117 0.023 0.000 1.122 217 I CA 0.820 62.137 61.300 0.029 0.000 1.431 217 I CB -0.682 37.337 38.000 0.032 0.000 1.087 217 I HN -0.024 nan 8.210 nan 0.000 0.424 218 A N 0.879 123.710 122.820 0.018 0.000 1.883 218 A HA -0.151 4.169 4.320 0.000 0.000 0.217 218 A C 2.531 180.122 177.584 0.012 0.000 1.186 218 A CA 2.008 54.053 52.037 0.014 0.000 0.624 218 A CB -1.618 17.388 19.000 0.011 0.000 0.822 218 A HN 0.434 nan 8.150 nan 0.000 0.444 219 G N -0.537 108.270 108.800 0.012 0.000 2.469 219 G HA2 -0.084 3.876 3.960 0.000 0.000 0.220 219 G HA3 -0.084 3.876 3.960 0.000 0.000 0.220 219 G C 1.708 176.615 174.900 0.012 0.000 1.136 219 G CA 1.657 46.764 45.100 0.011 0.000 0.759 219 G HN 0.875 nan 8.290 nan 0.000 0.562 220 A N 0.035 122.865 122.820 0.017 0.000 1.898 220 A HA 0.105 4.425 4.320 0.000 0.000 0.216 220 A C 2.624 180.218 177.584 0.016 0.000 1.181 220 A CA 1.784 53.833 52.037 0.019 0.000 0.620 220 A CB -0.608 18.408 19.000 0.027 0.000 0.819 220 A HN 0.269 nan 8.150 nan 0.000 0.442 221 V N -0.092 119.831 119.914 0.015 0.000 2.231 221 V HA -0.286 3.834 4.120 0.000 0.000 0.248 221 V C 2.596 178.694 176.094 0.008 0.000 1.054 221 V CA 2.252 64.559 62.300 0.012 0.000 1.015 221 V CB -1.068 30.761 31.823 0.011 0.000 0.638 221 V HN 0.387 nan 8.190 nan 0.000 0.444 222 V N 0.153 120.070 119.914 0.005 0.000 2.287 222 V HA -0.289 3.831 4.120 0.000 0.000 0.248 222 V C 2.532 178.628 176.094 0.003 0.000 1.053 222 V CA 2.291 64.592 62.300 0.001 0.000 1.027 222 V CB -0.890 30.933 31.823 -0.000 0.000 0.646 222 V HN 0.524 nan 8.190 nan 0.000 0.447 223 K N 0.430 120.833 120.400 0.006 0.000 2.074 223 K HA -0.180 4.140 4.320 0.000 0.000 0.209 223 K C 2.003 178.609 176.600 0.009 0.000 1.048 223 K CA 1.870 58.162 56.287 0.008 0.000 0.926 223 K CB -0.426 32.080 32.500 0.010 0.000 0.713 223 K HN 0.481 nan 8.250 nan 0.000 0.444 224 L N 0.642 121.870 121.223 0.009 0.000 2.291 224 L HA -0.122 4.218 4.340 0.000 0.000 0.214 224 L C 2.193 179.066 176.870 0.005 0.000 1.120 224 L CA 0.039 54.884 54.840 0.008 0.000 0.799 224 L CB -0.170 41.895 42.059 0.009 0.000 0.925 224 L HN 0.095 nan 8.230 nan 0.000 0.446 225 L N -0.830 120.395 121.223 0.003 0.000 2.307 225 L HA 0.058 4.398 4.340 0.000 0.000 0.211 225 L C 1.763 178.633 176.870 -0.001 0.000 1.099 225 L CA 0.704 55.544 54.840 -0.000 0.000 0.816 225 L CB -0.562 41.495 42.059 -0.004 0.000 0.952 225 L HN 0.233 nan 8.230 nan 0.000 0.455 226 S N -1.010 114.690 115.700 0.001 0.000 2.617 226 S HA 0.048 4.518 4.470 0.000 0.000 0.259 226 S C 0.647 175.251 174.600 0.007 0.000 1.301 226 S CA -0.253 57.948 58.200 0.002 0.000 0.984 226 S CB 0.312 63.513 63.200 0.002 0.000 0.954 226 S HN 0.241 nan 8.310 nan 0.000 0.572 227 D N -0.186 120.219 120.400 0.008 0.000 2.355 227 D HA 0.082 4.722 4.640 0.000 0.000 0.218 227 D C 1.331 177.644 176.300 0.020 0.000 1.004 227 D CA 0.465 54.474 54.000 0.014 0.000 0.880 227 D CB -0.457 40.349 40.800 0.011 0.000 0.911 227 D HN 0.545 nan 8.370 nan 0.000 0.528 228 T N -0.362 114.202 114.554 0.017 0.000 2.929 228 T HA -0.109 4.241 4.350 0.000 0.000 0.271 228 T C 1.539 176.257 174.700 0.030 0.000 1.085 228 T CA 1.248 63.360 62.100 0.019 0.000 1.125 228 T CB -0.154 68.722 68.868 0.014 0.000 0.874 228 T HN 0.248 nan 8.240 nan 0.000 0.494 229 S N 0.702 116.421 115.700 0.031 0.000 2.588 229 S HA 0.170 4.640 4.470 0.000 0.000 0.245 229 S C 1.792 176.423 174.600 0.052 0.000 1.021 229 S CA 0.115 58.338 58.200 0.039 0.000 1.006 229 S CB -0.033 63.181 63.200 0.022 0.000 0.830 229 S HN 0.456 nan 8.310 nan 0.000 0.468 230 S N 0.605 116.344 115.700 0.065 0.000 2.441 230 S HA -0.209 4.261 4.470 0.000 0.000 0.242 230 S C 1.135 175.819 174.600 0.141 0.000 1.018 230 S CA 0.851 59.100 58.200 0.081 0.000 0.988 230 S CB -0.758 62.489 63.200 0.078 0.000 0.778 230 S HN 0.639 nan 8.310 nan 0.000 0.498 231 Y N 1.647 121.946 120.300 -0.002 0.000 2.458 231 Y HA 0.455 5.006 4.550 0.003 0.000 0.256 231 Y C 0.092 175.990 175.900 -0.003 0.000 1.159 231 Y CA -1.174 56.924 58.100 -0.003 0.000 1.261 231 Y CB 0.354 38.813 38.460 -0.003 0.000 1.119 231 Y HN 0.082 nan 8.280 nan 0.000 0.524 232 V N 1.596 121.480 119.914 -0.049 0.000 2.406 232 V HA 0.409 4.529 4.120 0.000 0.000 0.272 232 V C -0.147 175.885 176.094 -0.104 0.000 1.043 232 V CA -0.010 62.242 62.300 -0.081 0.000 0.915 232 V CB 0.738 32.550 31.823 -0.019 0.000 0.988 232 V HN 0.209 nan 8.190 nan 0.000 0.466 233 T N 2.231 116.704 114.554 -0.134 0.000 3.012 233 T HA 0.583 4.933 4.350 0.000 0.000 0.330 233 T C 0.664 175.311 174.700 -0.088 0.000 1.321 233 T CA 0.055 62.091 62.100 -0.105 0.000 1.067 233 T CB 1.581 70.372 68.868 -0.129 0.000 1.235 233 T HN 1.273 nan 8.240 nan 0.000 0.479 234 G N 1.056 109.822 108.800 -0.057 0.000 2.179 234 G HA2 0.024 3.985 3.960 0.000 0.000 0.257 234 G HA3 0.024 3.985 3.960 0.000 0.000 0.257 234 G C 0.272 175.145 174.900 -0.045 0.000 1.010 234 G CA 0.289 45.362 45.100 -0.044 0.000 0.736 234 G HN 1.264 nan 8.290 nan 0.000 0.513 235 A N -0.216 122.577 122.820 -0.044 0.000 2.252 235 A HA 0.819 5.139 4.320 0.000 0.000 0.305 235 A C 0.428 177.989 177.584 -0.039 0.000 1.097 235 A CA 0.229 52.238 52.037 -0.047 0.000 0.849 235 A CB 0.668 19.642 19.000 -0.044 0.000 1.142 235 A HN 1.191 nan 8.150 nan 0.000 0.499 236 E N 0.839 120.994 120.200 -0.075 0.000 2.343 236 E HA 0.435 4.785 4.350 0.000 0.000 0.260 236 E C -2.126 174.383 176.600 -0.152 0.000 0.908 236 E CA -0.644 55.681 56.400 -0.125 0.000 0.814 236 E CB 1.162 30.685 29.700 -0.294 0.000 1.302 236 E HN 0.348 nan 8.360 nan 0.000 0.408 237 L N 3.241 124.437 121.223 -0.044 0.000 2.264 237 L HA 0.528 4.868 4.340 0.000 0.000 0.287 237 L C -0.282 176.590 176.870 0.003 0.000 1.039 237 L CA -0.243 54.580 54.840 -0.028 0.000 0.829 237 L CB 0.963 43.028 42.059 0.010 0.000 1.211 237 L HN 0.723 nan 8.230 nan 0.000 0.427 238 A N 4.579 127.371 122.820 -0.047 0.000 2.488 238 A HA 0.507 4.827 4.320 0.000 0.000 0.249 238 A C -0.151 177.466 177.584 0.055 0.000 1.083 238 A CA -0.161 51.885 52.037 0.015 0.000 0.768 238 A CB 0.243 19.230 19.000 -0.021 0.000 1.017 238 A HN 0.574 nan 8.150 nan 0.000 0.496 239 V N 3.709 123.679 119.914 0.093 0.000 2.464 239 V HA 0.207 4.327 4.120 0.000 0.000 0.255 239 V C -0.717 175.439 176.094 0.104 0.000 0.946 239 V CA 0.081 62.430 62.300 0.081 0.000 0.988 239 V CB 0.533 32.396 31.823 0.067 0.000 1.210 239 V HN 1.056 nan 8.190 nan 0.000 0.523 240 D N 0.261 120.737 120.400 0.126 0.000 2.556 240 D HA 0.250 4.891 4.640 0.000 0.000 0.237 240 D C 1.343 177.733 176.300 0.150 0.000 1.296 240 D CA 0.365 54.470 54.000 0.175 0.000 0.807 240 D CB 0.602 41.588 40.800 0.310 0.000 1.084 240 D HN 0.545 nan 8.370 nan 0.000 0.510 241 G N 0.047 108.905 108.800 0.097 0.000 2.179 241 G HA2 -0.021 3.939 3.960 0.000 0.000 0.257 241 G HA3 -0.021 3.939 3.960 0.000 0.000 0.257 241 G C 1.241 176.197 174.900 0.093 0.000 1.010 241 G CA 0.623 45.768 45.100 0.074 0.000 0.736 241 G HN 1.467 nan 8.290 nan 0.000 0.513 242 G N -2.285 106.585 108.800 0.117 0.000 2.194 242 G HA2 -0.301 3.659 3.960 0.000 0.000 0.236 242 G HA3 -0.301 3.659 3.960 0.000 0.000 0.236 242 G C 1.233 176.243 174.900 0.184 0.000 0.987 242 G CA 0.872 46.040 45.100 0.112 0.000 0.635 242 G HN 1.218 nan 8.290 nan 0.000 0.520 243 W N 2.275 123.582 121.300 0.012 0.000 2.290 243 W HA -0.161 4.508 4.660 0.014 0.000 0.311 243 W C 2.545 179.059 176.519 -0.008 0.000 1.238 243 W CA 3.425 60.776 57.345 0.010 0.000 1.255 243 W CB -0.699 28.796 29.460 0.057 0.000 1.145 243 W HN 0.681 nan 8.180 nan 0.000 0.506 244 T N -4.777 109.813 114.554 0.059 0.000 3.145 244 T HA 0.143 4.493 4.350 0.000 0.000 0.255 244 T C 1.340 176.007 174.700 -0.055 0.000 1.039 244 T CA 0.788 62.830 62.100 -0.096 0.000 0.928 244 T CB 0.010 68.811 68.868 -0.113 0.000 1.029 244 T HN -0.100 nan 8.240 nan 0.000 0.554 245 T N 1.191 115.740 114.554 -0.008 0.000 2.894 245 T HA 0.490 4.840 4.350 0.000 0.000 0.258 245 T C 0.954 175.647 174.700 -0.012 0.000 1.043 245 T CA 0.937 63.033 62.100 -0.008 0.000 1.141 245 T CB -0.158 68.717 68.868 0.012 0.000 0.873 245 T HN 0.759 nan 8.240 nan 0.000 0.449 246 G N 0.985 109.779 108.800 -0.009 0.000 2.466 246 G HA2 0.504 4.464 3.960 0.000 0.000 0.291 246 G HA3 0.504 4.464 3.960 0.000 0.000 0.291 246 G C -3.274 171.609 174.900 -0.028 0.000 1.460 246 G CA -1.115 43.976 45.100 -0.014 0.000 0.791 246 G HN -0.091 nan 8.290 nan 0.000 0.505 247 P HA 0.375 nan 4.420 nan 0.000 0.272 247 P C 0.404 177.705 177.300 0.001 0.000 1.223 247 P CA -0.086 62.949 63.100 -0.109 0.000 0.784 247 P CB 0.704 32.392 31.700 -0.019 0.000 0.923 248 T N 1.133 115.680 114.554 -0.011 0.000 2.937 248 T HA 0.002 4.352 4.350 0.000 0.000 0.316 248 T C 1.711 176.465 174.700 0.091 0.000 1.079 248 T CA -0.122 61.999 62.100 0.036 0.000 1.131 248 T CB 0.225 69.101 68.868 0.013 0.000 1.000 248 T HN 0.060 nan 8.240 nan 0.000 0.549 249 V N 4.199 124.152 119.914 0.065 0.000 2.392 249 V HA -0.166 3.954 4.120 0.000 0.000 0.249 249 V C 2.550 178.691 176.094 0.078 0.000 1.059 249 V CA 1.969 64.308 62.300 0.065 0.000 1.051 249 V CB -0.540 31.307 31.823 0.039 0.000 0.658 249 V HN 0.827 nan 8.190 nan 0.000 0.455 250 K N -0.912 119.535 120.400 0.079 0.000 2.057 250 K HA -0.243 4.077 4.320 0.000 0.000 0.207 250 K C 2.237 178.913 176.600 0.127 0.000 1.049 250 K CA 2.003 58.336 56.287 0.077 0.000 0.931 250 K CB -0.303 32.234 32.500 0.061 0.000 0.714 250 K HN 0.556 nan 8.250 nan 0.000 0.440 251 Y N 0.824 121.128 120.300 0.007 0.000 2.200 251 Y HA -0.191 4.359 4.550 0.001 0.000 0.290 251 Y C 1.933 177.840 175.900 0.012 0.000 1.137 251 Y CA 1.221 59.328 58.100 0.011 0.000 1.163 251 Y CB -0.128 38.343 38.460 0.018 0.000 0.988 251 Y HN -0.177 nan 8.280 nan 0.000 0.518 252 V N 0.687 120.745 119.914 0.241 0.000 2.380 252 V HA -0.379 3.741 4.120 0.000 0.000 0.251 252 V C 2.175 178.287 176.094 0.029 0.000 1.063 252 V CA 2.340 64.716 62.300 0.127 0.000 1.055 252 V CB -0.506 31.384 31.823 0.113 0.000 0.657 252 V HN 0.522 nan 8.190 nan 0.000 0.455 253 M N -1.087 118.527 119.600 0.025 0.000 2.556 253 M HA 0.201 4.681 4.480 0.000 0.000 0.245 253 M C 1.467 177.747 176.300 -0.033 0.000 1.128 253 M CA 0.983 56.282 55.300 -0.002 0.000 1.069 253 M CB 0.388 32.994 32.600 0.010 0.000 1.469 253 M HN 0.548 nan 8.290 nan 0.000 0.494 254 G N 1.051 109.809 108.800 -0.070 0.000 2.132 254 G HA2 -0.224 3.736 3.960 0.000 0.000 0.234 254 G HA3 -0.224 3.736 3.960 0.000 0.000 0.234 254 G C -0.126 174.740 174.900 -0.056 0.000 0.989 254 G CA 0.214 45.252 45.100 -0.104 0.000 0.676 254 G HN 0.467 nan 8.290 nan 0.000 0.522 255 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 255 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 255 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 255 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 255 Q HN 0.000 nan 8.270 nan 0.000 0.481