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 2ov9_1_C DATA FIRST_RESID 6 DATA SEQUENCE HPTFENSPSG TVLTSPPDGS AVDRATDAAR RVVDALLRTD RGNANLERVA DATA SEQUENCE EELNSIAGHL EEHAPAVAER LIDXWNGEGV TRHDPVTGPE NALAPPVVLE DATA SEQUENCE GLSDGSVRGT VTLTIPYQGP PGHVHGGVSA LLLDHVLGVA NAWGGKAGXT DATA SEQUENCE AQLSTRYHRP TPLFEPLTLT GKLXSVDGRK ITTAGDIRTA DGQVCVSVEG DATA SEQUENCE LFVDKT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.345 175.328 0.029 0.000 0.993 6 H CA 0.000 56.057 56.048 0.015 0.000 1.023 6 H CB 0.000 29.768 29.762 0.009 0.000 1.292 7 P HA 0.218 nan 4.420 nan 0.000 0.271 7 P C -0.040 177.397 177.300 0.228 0.000 1.220 7 P CA -0.002 63.234 63.100 0.227 0.000 0.768 7 P CB 0.808 32.699 31.700 0.317 0.000 0.848 8 T N -0.987 113.516 114.554 -0.085 0.000 2.864 8 T HA 0.421 4.771 4.350 0.001 0.000 0.299 8 T C 0.755 174.716 174.700 -1.232 0.000 1.166 8 T CA -0.792 60.982 62.100 -0.543 0.000 1.007 8 T CB 0.674 69.333 68.868 -0.349 0.000 1.219 8 T HN 0.197 nan 8.240 nan 0.000 0.506 9 F N 0.358 119.164 119.950 -1.907 0.000 2.583 9 F HA 0.243 4.771 4.527 0.001 0.000 0.297 9 F C 1.602 177.085 175.800 -0.529 0.000 1.131 9 F CA 0.545 57.770 58.000 -1.291 0.000 1.467 9 F CB -0.726 37.721 39.000 -0.922 0.000 1.097 9 F HN 0.511 nan 8.300 nan 0.000 0.586 10 E N 1.134 120.740 120.200 -0.990 0.000 2.216 10 E HA -0.059 4.292 4.350 0.001 0.000 0.192 10 E C 1.081 177.453 176.600 -0.382 0.000 0.973 10 E CA 0.971 56.923 56.400 -0.748 0.000 0.851 10 E CB -0.335 28.909 29.700 -0.759 0.000 0.804 10 E HN 0.648 nan 8.360 nan 0.000 0.477 11 N N -0.565 117.949 118.700 -0.310 0.000 2.184 11 N HA 0.045 4.786 4.740 0.001 0.000 0.206 11 N C -0.209 175.258 175.510 -0.073 0.000 1.151 11 N CA -0.146 52.807 53.050 -0.162 0.000 0.878 11 N CB 0.771 39.178 38.487 -0.133 0.000 1.014 11 N HN -0.241 nan 8.380 nan 0.000 0.512 12 S N 0.857 116.525 115.700 -0.053 0.000 2.570 12 S HA 0.624 5.095 4.470 0.001 0.000 0.286 12 S C -2.823 171.890 174.600 0.189 0.000 1.099 12 S CA -1.030 57.238 58.200 0.113 0.000 0.913 12 S CB 2.316 65.690 63.200 0.290 0.000 1.085 12 S HN 0.127 nan 8.310 nan 0.000 0.480 13 P HA 0.196 nan 4.420 nan 0.000 0.274 13 P C -0.367 177.092 177.300 0.266 0.000 1.237 13 P CA -0.322 62.885 63.100 0.179 0.000 0.793 13 P CB 0.538 32.302 31.700 0.106 0.000 0.977 14 S N 0.086 115.915 115.700 0.216 0.000 2.549 14 S HA 0.350 4.821 4.470 0.001 0.000 0.286 14 S C 1.393 176.040 174.600 0.078 0.000 1.314 14 S CA 1.072 59.385 58.200 0.189 0.000 1.062 14 S CB -1.226 62.059 63.200 0.142 0.000 0.865 14 S HN 0.911 nan 8.310 nan 0.000 0.498 15 G N 3.112 111.909 108.800 -0.004 0.000 2.176 15 G HA2 -0.227 3.734 3.960 0.001 0.000 0.253 15 G HA3 -0.227 3.734 3.960 0.001 0.000 0.253 15 G C 0.227 175.075 174.900 -0.087 0.000 0.979 15 G CA 0.210 45.275 45.100 -0.057 0.000 0.641 15 G HN 0.915 nan 8.290 nan 0.000 0.530 16 T N 1.474 115.968 114.554 -0.100 0.000 2.829 16 T HA 0.365 4.716 4.350 0.001 0.000 0.293 16 T C 0.889 175.466 174.700 -0.205 0.000 0.970 16 T CA 0.171 62.210 62.100 -0.101 0.000 1.168 16 T CB 1.535 70.405 68.868 0.002 0.000 0.911 16 T HN 0.427 nan 8.240 nan 0.000 0.535 17 V N 6.591 126.432 119.914 -0.121 0.000 2.470 17 V HA 0.095 4.216 4.120 0.001 0.000 0.276 17 V C 1.304 177.328 176.094 -0.117 0.000 1.040 17 V CA 0.183 62.407 62.300 -0.126 0.000 1.008 17 V CB 0.663 32.440 31.823 -0.076 0.000 0.990 17 V HN 0.838 nan 8.190 nan 0.000 0.477 18 L N 3.631 124.762 121.223 -0.155 0.000 2.357 18 L HA 0.088 4.429 4.340 0.001 0.000 0.211 18 L C 1.554 178.381 176.870 -0.071 0.000 1.075 18 L CA 0.407 55.177 54.840 -0.117 0.000 0.830 18 L CB -0.118 41.834 42.059 -0.178 0.000 0.996 18 L HN 0.835 nan 8.230 nan 0.000 0.467 19 T N -2.716 111.796 114.554 -0.070 0.000 2.788 19 T HA 0.133 4.483 4.350 0.001 0.000 0.280 19 T C 0.488 175.168 174.700 -0.033 0.000 0.984 19 T CA -0.547 61.525 62.100 -0.046 0.000 0.972 19 T CB 1.341 70.182 68.868 -0.044 0.000 1.039 19 T HN 0.025 nan 8.240 nan 0.000 0.530 20 S N 2.345 118.031 115.700 -0.023 0.000 2.546 20 S HA 0.210 4.680 4.470 0.001 0.000 0.290 20 S C -2.113 172.481 174.600 -0.009 0.000 1.290 20 S CA -1.218 56.977 58.200 -0.009 0.000 1.069 20 S CB -0.666 62.534 63.200 -0.001 0.000 0.846 20 S HN 0.652 nan 8.310 nan 0.000 0.495 21 P HA 0.337 nan 4.420 nan 0.000 0.276 21 P C -2.547 174.753 177.300 -0.001 0.000 1.235 21 P CA -1.445 61.653 63.100 -0.004 0.000 0.772 21 P CB -0.401 31.300 31.700 0.002 0.000 0.871 22 P HA 0.064 nan 4.420 nan 0.000 0.267 22 P C 0.204 177.506 177.300 0.002 0.000 1.201 22 P CA 0.478 63.577 63.100 -0.001 0.000 0.775 22 P CB 0.518 32.215 31.700 -0.005 0.000 0.854 23 D N -0.325 120.077 120.400 0.004 0.000 2.218 23 D HA 0.084 4.725 4.640 0.001 0.000 0.307 23 D C 1.382 177.686 176.300 0.006 0.000 1.086 23 D CA 1.011 55.015 54.000 0.007 0.000 0.886 23 D CB 0.011 40.817 40.800 0.010 0.000 1.645 23 D HN 0.496 nan 8.370 nan 0.000 0.523 24 G N 1.397 110.200 108.800 0.005 0.000 2.186 24 G HA2 -0.314 3.647 3.960 0.001 0.000 0.266 24 G HA3 -0.314 3.647 3.960 0.001 0.000 0.266 24 G C 0.498 175.402 174.900 0.006 0.000 0.982 24 G CA 1.149 46.252 45.100 0.005 0.000 0.670 24 G HN 0.666 nan 8.290 nan 0.000 0.533 25 S N -0.426 115.279 115.700 0.009 0.000 2.566 25 S HA 0.529 5.000 4.470 0.001 0.000 0.280 25 S C 1.841 176.446 174.600 0.010 0.000 1.343 25 S CA 0.581 58.787 58.200 0.011 0.000 1.036 25 S CB 1.498 64.706 63.200 0.014 0.000 0.866 25 S HN 1.747 nan 8.310 nan 0.000 0.526 26 A N 2.563 125.389 122.820 0.010 0.000 1.940 26 A HA -0.055 4.265 4.320 0.001 0.000 0.219 26 A C 2.219 179.810 177.584 0.011 0.000 1.176 26 A CA 1.669 53.711 52.037 0.008 0.000 0.631 26 A CB -1.190 17.814 19.000 0.007 0.000 0.814 26 A HN 1.115 nan 8.150 nan 0.000 0.446 27 V N 0.284 120.208 119.914 0.016 0.000 2.427 27 V HA -0.204 3.916 4.120 0.001 0.000 0.248 27 V C 1.864 177.969 176.094 0.019 0.000 1.051 27 V CA 2.715 65.027 62.300 0.020 0.000 1.048 27 V CB -0.625 31.214 31.823 0.026 0.000 0.666 27 V HN 0.568 nan 8.190 nan 0.000 0.456 28 D N -0.427 119.983 120.400 0.016 0.000 2.149 28 D HA -0.084 4.557 4.640 0.001 0.000 0.201 28 D C 2.388 178.695 176.300 0.012 0.000 0.972 28 D CA 0.982 54.991 54.000 0.015 0.000 0.835 28 D CB -0.231 40.576 40.800 0.013 0.000 0.966 28 D HN 0.441 nan 8.370 nan 0.000 0.476 29 R N 0.685 121.190 120.500 0.009 0.000 2.081 29 R HA -0.011 4.330 4.340 0.001 0.000 0.235 29 R C 2.249 178.553 176.300 0.007 0.000 1.131 29 R CA 1.259 57.363 56.100 0.007 0.000 0.960 29 R CB -0.304 29.998 30.300 0.003 0.000 0.856 29 R HN 0.101 nan 8.270 nan 0.000 0.436 30 A N 0.571 123.395 122.820 0.007 0.000 1.902 30 A HA -0.145 4.176 4.320 0.001 0.000 0.217 30 A C 2.170 179.762 177.584 0.012 0.000 1.181 30 A CA 1.912 53.953 52.037 0.007 0.000 0.623 30 A CB -0.743 18.263 19.000 0.009 0.000 0.818 30 A HN 0.289 nan 8.150 nan 0.000 0.443 31 T N -0.256 114.308 114.554 0.016 0.000 2.777 31 T HA -0.140 4.211 4.350 0.001 0.000 0.266 31 T C 1.672 176.384 174.700 0.020 0.000 1.040 31 T CA 1.579 63.692 62.100 0.020 0.000 1.141 31 T CB -0.449 68.433 68.868 0.024 0.000 0.868 31 T HN 0.668 nan 8.240 nan 0.000 0.444 32 D N 1.475 121.886 120.400 0.018 0.000 2.116 32 D HA -0.134 4.507 4.640 0.001 0.000 0.193 32 D C 2.183 178.494 176.300 0.018 0.000 0.998 32 D CA 1.476 55.488 54.000 0.019 0.000 0.836 32 D CB -0.332 40.477 40.800 0.015 0.000 0.951 32 D HN 0.367 nan 8.370 nan 0.000 0.449 33 A N 0.162 122.990 122.820 0.012 0.000 1.930 33 A HA 0.121 4.442 4.320 0.001 0.000 0.217 33 A C 2.363 179.953 177.584 0.010 0.000 1.175 33 A CA 1.983 54.025 52.037 0.009 0.000 0.627 33 A CB -0.960 18.042 19.000 0.002 0.000 0.815 33 A HN 0.338 nan 8.150 nan 0.000 0.443 34 A N 0.018 122.845 122.820 0.012 0.000 1.902 34 A HA -0.158 4.163 4.320 0.001 0.000 0.217 34 A C 2.224 179.815 177.584 0.013 0.000 1.181 34 A CA 1.441 53.484 52.037 0.011 0.000 0.623 34 A CB -0.462 18.546 19.000 0.013 0.000 0.818 34 A HN 0.549 nan 8.150 nan 0.000 0.443 35 R N -0.974 119.539 120.500 0.022 0.000 2.096 35 R HA -0.123 4.217 4.340 0.001 0.000 0.235 35 R C 2.496 178.814 176.300 0.030 0.000 1.127 35 R CA 1.484 57.603 56.100 0.031 0.000 0.968 35 R CB -0.325 30.006 30.300 0.051 0.000 0.861 35 R HN 0.552 nan 8.270 nan 0.000 0.440 36 R N 0.811 121.327 120.500 0.026 0.000 2.075 36 R HA -0.102 4.238 4.340 0.001 0.000 0.232 36 R C 2.094 178.403 176.300 0.015 0.000 1.126 36 R CA 1.226 57.339 56.100 0.023 0.000 0.963 36 R CB -0.100 30.210 30.300 0.018 0.000 0.858 36 R HN 0.053 nan 8.270 nan 0.000 0.435 37 V N 0.374 120.293 119.914 0.009 0.000 2.295 37 V HA -0.239 3.881 4.120 0.001 0.000 0.246 37 V C 2.421 178.515 176.094 0.000 0.000 1.049 37 V CA 1.695 63.997 62.300 0.004 0.000 1.024 37 V CB -0.300 31.523 31.823 0.001 0.000 0.648 37 V HN 0.183 nan 8.190 nan 0.000 0.447 38 V N 0.386 120.298 119.914 -0.003 0.000 2.282 38 V HA -0.368 3.752 4.120 0.001 0.000 0.249 38 V C 2.247 178.333 176.094 -0.014 0.000 1.057 38 V CA 2.663 64.952 62.300 -0.018 0.000 1.032 38 V CB -0.733 31.070 31.823 -0.033 0.000 0.645 38 V HN 0.684 nan 8.190 nan 0.000 0.447 39 D N -0.231 120.172 120.400 0.004 0.000 2.097 39 D HA -0.147 4.494 4.640 0.001 0.000 0.195 39 D C 2.136 178.448 176.300 0.020 0.000 0.989 39 D CA 1.415 55.429 54.000 0.024 0.000 0.827 39 D CB -0.200 40.631 40.800 0.052 0.000 0.966 39 D HN 0.385 nan 8.370 nan 0.000 0.456 40 A N 0.065 122.894 122.820 0.014 0.000 1.940 40 A HA -0.135 4.185 4.320 0.001 0.000 0.219 40 A C 2.301 179.889 177.584 0.005 0.000 1.176 40 A CA 0.996 53.038 52.037 0.009 0.000 0.631 40 A CB -0.867 18.136 19.000 0.005 0.000 0.814 40 A HN 0.380 nan 8.150 nan 0.000 0.446 41 L N -0.856 120.368 121.223 0.001 0.000 2.131 41 L HA -0.137 4.203 4.340 0.001 0.000 0.210 41 L C 2.324 179.194 176.870 0.000 0.000 1.092 41 L CA 0.825 55.664 54.840 -0.002 0.000 0.759 41 L CB -0.324 41.731 42.059 -0.007 0.000 0.903 41 L HN 0.383 nan 8.230 nan 0.000 0.435 42 L N -0.975 120.250 121.223 0.003 0.000 2.376 42 L HA -0.113 4.227 4.340 0.001 0.000 0.219 42 L C 2.339 179.219 176.870 0.017 0.000 1.133 42 L CA 0.860 55.705 54.840 0.009 0.000 0.816 42 L CB -0.217 41.850 42.059 0.013 0.000 0.933 42 L HN 0.194 nan 8.230 nan 0.000 0.449 43 R N -1.829 118.680 120.500 0.015 0.000 2.335 43 R HA 0.117 4.457 4.340 0.001 0.000 0.210 43 R C 0.867 177.170 176.300 0.006 0.000 0.892 43 R CA -0.029 56.079 56.100 0.013 0.000 1.048 43 R CB 0.472 30.779 30.300 0.011 0.000 1.067 43 R HN 0.075 nan 8.270 nan 0.000 0.524 44 T N 0.624 115.181 114.554 0.004 0.000 2.849 44 T HA -0.006 4.345 4.350 0.001 0.000 0.284 44 T C -0.319 174.382 174.700 0.001 0.000 1.004 44 T CA -0.380 61.721 62.100 0.001 0.000 1.021 44 T CB 0.912 69.780 68.868 0.000 0.000 1.013 44 T HN -0.051 nan 8.240 nan 0.000 0.527 45 D N 1.581 121.981 120.400 -0.000 0.000 2.346 45 D HA 0.088 4.729 4.640 0.001 0.000 0.260 45 D C 1.263 177.563 176.300 0.000 0.000 1.252 45 D CA 0.146 54.146 54.000 -0.000 0.000 0.895 45 D CB 0.542 41.341 40.800 -0.001 0.000 1.097 45 D HN 0.457 nan 8.370 nan 0.000 0.489 46 R N 2.159 122.660 120.500 0.001 0.000 2.152 46 R HA -0.080 4.261 4.340 0.001 0.000 0.232 46 R C 1.866 178.166 176.300 0.000 0.000 1.117 46 R CA 1.175 57.275 56.100 0.001 0.000 0.981 46 R CB 0.102 30.403 30.300 0.001 0.000 0.870 46 R HN 0.419 nan 8.270 nan 0.000 0.451 47 G N 0.347 109.147 108.800 0.000 0.000 2.939 47 G HA2 -0.142 3.818 3.960 0.001 0.000 0.210 47 G HA3 -0.142 3.818 3.960 0.001 0.000 0.210 47 G C 0.225 175.124 174.900 -0.001 0.000 1.160 47 G CA -0.457 44.643 45.100 -0.000 0.000 0.770 47 G HN 0.161 nan 8.290 nan 0.000 0.543 48 N N 1.347 120.046 118.700 -0.001 0.000 2.414 48 N HA 0.213 4.953 4.740 0.001 0.000 0.268 48 N C 1.480 176.989 175.510 -0.001 0.000 1.286 48 N CA 0.484 53.533 53.050 -0.001 0.000 0.896 48 N CB 1.158 39.644 38.487 -0.002 0.000 1.093 48 N HN 0.050 nan 8.380 nan 0.000 0.480 49 A N 4.153 126.972 122.820 -0.001 0.000 2.067 49 A HA -0.130 4.191 4.320 0.001 0.000 0.219 49 A C 1.661 179.245 177.584 -0.001 0.000 1.158 49 A CA 1.166 53.203 52.037 -0.001 0.000 0.661 49 A CB -0.469 18.530 19.000 -0.001 0.000 0.801 49 A HN 0.865 nan 8.150 nan 0.000 0.452 50 N N -0.044 118.655 118.700 -0.002 0.000 2.520 50 N HA -0.007 4.734 4.740 0.001 0.000 0.185 50 N C 1.258 176.767 175.510 -0.002 0.000 1.068 50 N CA 0.532 53.581 53.050 -0.002 0.000 0.911 50 N CB -0.338 38.148 38.487 -0.002 0.000 0.961 50 N HN 0.488 nan 8.380 nan 0.000 0.446 51 L N 0.615 121.837 121.223 -0.001 0.000 2.191 51 L HA -0.180 4.161 4.340 0.001 0.000 0.212 51 L C 2.416 179.286 176.870 -0.001 0.000 1.103 51 L CA 1.023 55.862 54.840 -0.001 0.000 0.769 51 L CB -0.318 41.740 42.059 -0.001 0.000 0.908 51 L HN 0.363 nan 8.230 nan 0.000 0.438 52 E N 0.506 120.705 120.200 -0.000 0.000 2.038 52 E HA -0.308 4.042 4.350 0.001 0.000 0.195 52 E C 2.296 178.896 176.600 0.000 0.000 1.000 52 E CA 1.407 57.808 56.400 0.000 0.000 0.803 52 E CB 0.068 29.768 29.700 0.000 0.000 0.750 52 E HN 0.165 nan 8.360 nan 0.000 0.448 53 R N 0.346 120.846 120.500 -0.000 0.000 2.075 53 R HA -0.074 4.267 4.340 0.001 0.000 0.232 53 R C 2.210 178.509 176.300 -0.001 0.000 1.126 53 R CA 1.398 57.497 56.100 -0.001 0.000 0.963 53 R CB -0.795 29.504 30.300 -0.001 0.000 0.858 53 R HN 0.151 nan 8.270 nan 0.000 0.435 54 V N 1.002 120.915 119.914 -0.001 0.000 2.332 54 V HA -0.243 3.877 4.120 0.001 0.000 0.248 54 V C 2.371 178.465 176.094 -0.000 0.000 1.055 54 V CA 1.972 64.271 62.300 -0.002 0.000 1.038 54 V CB -1.050 30.772 31.823 -0.002 0.000 0.651 54 V HN 0.525 nan 8.190 nan 0.000 0.450 55 A N -0.322 122.498 122.820 0.000 0.000 1.908 55 A HA -0.277 4.043 4.320 0.001 0.000 0.218 55 A C 2.171 179.757 177.584 0.004 0.000 1.181 55 A CA 2.068 54.106 52.037 0.002 0.000 0.627 55 A CB -0.506 18.495 19.000 0.002 0.000 0.818 55 A HN 0.638 nan 8.150 nan 0.000 0.445 56 E N -0.826 119.376 120.200 0.003 0.000 2.077 56 E HA -0.233 4.118 4.350 0.001 0.000 0.193 56 E C 2.061 178.664 176.600 0.006 0.000 0.989 56 E CA 1.372 57.775 56.400 0.005 0.000 0.800 56 E CB -0.136 29.567 29.700 0.004 0.000 0.746 56 E HN 0.814 nan 8.360 nan 0.000 0.452 57 E N 0.987 121.188 120.200 0.002 0.000 2.077 57 E HA -0.188 4.162 4.350 0.001 0.000 0.193 57 E C 2.003 178.605 176.600 0.002 0.000 0.989 57 E CA 0.947 57.346 56.400 -0.001 0.000 0.800 57 E CB -0.077 29.619 29.700 -0.005 0.000 0.746 57 E HN 0.176 nan 8.360 nan 0.000 0.452 58 L N 0.344 121.569 121.223 0.004 0.000 2.093 58 L HA -0.149 4.192 4.340 0.001 0.000 0.208 58 L C 2.156 179.034 176.870 0.014 0.000 1.085 58 L CA 1.485 56.329 54.840 0.007 0.000 0.755 58 L CB -0.394 41.667 42.059 0.004 0.000 0.904 58 L HN 0.218 nan 8.230 nan 0.000 0.435 59 N N -1.075 117.634 118.700 0.015 0.000 2.188 59 N HA -0.193 4.548 4.740 0.001 0.000 0.184 59 N C 2.035 177.564 175.510 0.031 0.000 1.018 59 N CA 1.244 54.307 53.050 0.021 0.000 0.858 59 N CB -0.029 38.468 38.487 0.016 0.000 0.989 59 N HN 0.151 nan 8.380 nan 0.000 0.426 60 S N 0.670 116.387 115.700 0.028 0.000 2.368 60 S HA -0.046 4.425 4.470 0.001 0.000 0.225 60 S C 1.847 176.482 174.600 0.058 0.000 1.030 60 S CA 0.808 59.032 58.200 0.040 0.000 0.999 60 S CB -0.272 62.942 63.200 0.024 0.000 0.844 60 S HN 0.225 nan 8.310 nan 0.000 0.459 61 I N 1.702 122.293 120.570 0.036 0.000 2.226 61 I HA -0.165 4.006 4.170 0.001 0.000 0.245 61 I C 2.859 179.027 176.117 0.083 0.000 1.100 61 I CA 1.176 62.501 61.300 0.041 0.000 1.374 61 I CB -0.527 37.479 38.000 0.009 0.000 1.057 61 I HN 0.419 nan 8.210 nan 0.000 0.413 62 A N 0.837 123.693 122.820 0.061 0.000 1.877 62 A HA -0.124 4.197 4.320 0.001 0.000 0.216 62 A C 2.461 180.089 177.584 0.074 0.000 1.186 62 A CA 1.843 53.916 52.037 0.059 0.000 0.620 62 A CB -1.504 17.519 19.000 0.038 0.000 0.822 62 A HN 0.453 nan 8.150 nan 0.000 0.443 63 G N -1.198 107.648 108.800 0.076 0.000 2.476 63 G HA2 -0.366 3.595 3.960 0.001 0.000 0.218 63 G HA3 -0.366 3.595 3.960 0.001 0.000 0.218 63 G C 1.636 176.608 174.900 0.119 0.000 1.164 63 G CA 1.326 46.474 45.100 0.080 0.000 0.768 63 G HN 0.732 nan 8.290 nan 0.000 0.560 64 H N 0.726 119.838 119.070 0.070 0.000 2.319 64 H HA 0.008 4.564 4.556 0.001 0.000 0.299 64 H C 2.653 178.076 175.328 0.158 0.000 1.092 64 H CA 1.561 57.678 56.048 0.114 0.000 1.302 64 H CB -0.153 29.612 29.762 0.005 0.000 1.373 64 H HN 0.313 nan 8.280 nan 0.000 0.497 65 L N 0.422 121.736 121.223 0.152 0.000 2.093 65 L HA -0.143 4.197 4.340 0.001 0.000 0.208 65 L C 2.620 179.526 176.870 0.060 0.000 1.085 65 L CA 1.254 56.151 54.840 0.095 0.000 0.755 65 L CB -0.356 41.761 42.059 0.095 0.000 0.904 65 L HN 0.303 nan 8.230 nan 0.000 0.435 66 E N -0.259 119.972 120.200 0.051 0.000 2.072 66 E HA -0.189 4.161 4.350 0.001 0.000 0.191 66 E C 2.149 178.750 176.600 0.000 0.000 0.985 66 E CA 0.808 57.223 56.400 0.026 0.000 0.801 66 E CB 0.091 29.805 29.700 0.023 0.000 0.750 66 E HN 0.343 nan 8.360 nan 0.000 0.452 67 E N 0.309 120.505 120.200 -0.005 0.000 2.150 67 E HA -0.101 4.249 4.350 0.001 0.000 0.193 67 E C 0.459 176.930 176.600 -0.215 0.000 0.985 67 E CA 0.979 57.319 56.400 -0.101 0.000 0.814 67 E CB -0.163 29.468 29.700 -0.116 0.000 0.752 67 E HN 0.376 nan 8.360 nan 0.000 0.466 68 H N -0.140 118.819 119.070 -0.184 0.000 2.640 68 H HA 0.420 4.977 4.556 0.001 0.000 0.220 68 H C -0.336 174.945 175.328 -0.078 0.000 1.852 68 H CA -0.045 55.909 56.048 -0.157 0.000 1.275 68 H CB -0.188 29.428 29.762 -0.243 0.000 1.675 68 H HN 0.026 nan 8.280 nan 0.000 0.523 69 A N 2.328 125.143 122.820 -0.008 0.000 2.327 69 A HA 0.438 4.758 4.320 0.001 0.000 0.283 69 A C -1.570 176.013 177.584 -0.002 0.000 1.127 69 A CA -1.321 50.717 52.037 0.002 0.000 0.810 69 A CB 0.188 19.182 19.000 -0.010 0.000 1.066 69 A HN 0.342 nan 8.150 nan 0.000 0.492 70 P HA 0.339 nan 4.420 nan 0.000 0.274 70 P C 0.596 177.894 177.300 -0.002 0.000 1.237 70 P CA 0.121 63.226 63.100 0.007 0.000 0.793 70 P CB 1.210 32.919 31.700 0.015 0.000 0.977 71 A N 1.704 124.522 122.820 -0.004 0.000 2.014 71 A HA 0.036 4.356 4.320 0.001 0.000 0.218 71 A C 0.980 178.563 177.584 -0.002 0.000 1.163 71 A CA 0.988 53.022 52.037 -0.007 0.000 0.652 71 A CB -0.393 18.603 19.000 -0.007 0.000 0.808 71 A HN 0.437 nan 8.150 nan 0.000 0.449 72 V N -0.026 119.889 119.914 0.002 0.000 2.444 72 V HA 0.662 4.782 4.120 0.001 0.000 0.294 72 V C 0.237 176.335 176.094 0.006 0.000 1.022 72 V CA -0.753 61.549 62.300 0.004 0.000 0.850 72 V CB 0.746 32.573 31.823 0.006 0.000 0.992 72 V HN 0.644 nan 8.190 nan 0.000 0.426 73 A N 4.732 127.555 122.820 0.004 0.000 2.507 73 A HA 0.284 4.604 4.320 0.001 0.000 0.235 73 A C 0.392 177.981 177.584 0.009 0.000 1.070 73 A CA 0.151 52.191 52.037 0.005 0.000 0.768 73 A CB 0.027 19.026 19.000 -0.002 0.000 1.011 73 A HN 1.068 nan 8.150 nan 0.000 0.502 74 E N 0.911 121.119 120.200 0.014 0.000 2.415 74 E HA 0.113 4.464 4.350 0.001 0.000 0.263 74 E C 0.088 176.697 176.600 0.015 0.000 0.995 74 E CA 0.057 56.469 56.400 0.020 0.000 0.915 74 E CB 0.320 30.038 29.700 0.030 0.000 0.951 74 E HN 0.532 nan 8.360 nan 0.000 0.449 75 R N 3.439 123.952 120.500 0.022 0.000 2.623 75 R HA 0.115 4.456 4.340 0.001 0.000 0.271 75 R C -0.335 175.981 176.300 0.027 0.000 1.043 75 R CA 0.051 56.164 56.100 0.022 0.000 1.083 75 R CB 0.321 30.640 30.300 0.031 0.000 0.974 75 R HN 0.508 nan 8.270 nan 0.000 0.436 76 L N 4.292 125.517 121.223 0.003 0.000 2.295 76 L HA 0.364 4.704 4.340 0.001 0.000 0.285 76 L C -0.129 176.789 176.870 0.080 0.000 1.035 76 L CA -0.824 54.009 54.840 -0.012 0.000 0.806 76 L CB 1.196 43.140 42.059 -0.191 0.000 1.214 76 L HN 0.364 nan 8.230 nan 0.000 0.426 77 I N 2.466 123.146 120.570 0.184 0.000 2.304 77 I HA 0.210 4.381 4.170 0.001 0.000 0.291 77 I C 0.212 176.449 176.117 0.201 0.000 1.018 77 I CA -0.011 61.371 61.300 0.138 0.000 1.260 77 I CB 0.964 39.006 38.000 0.071 0.000 1.390 77 I HN 0.571 nan 8.210 nan 0.000 0.475 81 N N 0.978 119.806 118.700 0.214 0.000 2.275 81 N HA 0.259 5.000 4.740 0.001 0.000 0.236 81 N C 1.325 176.883 175.510 0.081 0.000 1.154 81 N CA 0.901 54.037 53.050 0.143 0.000 0.866 81 N CB 0.372 38.947 38.487 0.147 0.000 1.093 81 N HN 0.140 nan 8.380 nan 0.000 0.515 82 G N 1.521 110.337 108.800 0.027 0.000 2.160 82 G HA2 -0.255 3.705 3.960 0.001 0.000 0.251 82 G HA3 -0.255 3.705 3.960 0.001 0.000 0.251 82 G C 0.384 175.291 174.900 0.013 0.000 1.008 82 G CA 0.278 45.386 45.100 0.013 0.000 0.724 82 G HN 0.562 nan 8.290 nan 0.000 0.514 83 E N -0.206 119.964 120.200 -0.049 0.000 2.489 83 E HA 0.424 4.774 4.350 0.001 0.000 0.193 83 E C 1.449 177.805 176.600 -0.407 0.000 1.057 83 E CA 0.453 56.815 56.400 -0.063 0.000 0.866 83 E CB 0.271 29.979 29.700 0.014 0.000 0.916 83 E HN 1.520 nan 8.360 nan 0.000 0.500 84 G N 0.183 108.637 108.800 -0.578 0.000 2.462 84 G HA2 -0.187 3.774 3.960 0.001 0.000 0.685 84 G HA3 -0.187 3.774 3.960 0.001 0.000 0.685 84 G C -0.604 174.095 174.900 -0.336 0.000 1.295 84 G CA -0.863 43.856 45.100 -0.635 0.000 0.941 84 G HN 0.006 nan 8.290 nan 0.000 0.554 85 V N 1.602 121.369 119.914 -0.244 0.000 2.572 85 V HA 0.452 4.572 4.120 0.001 0.000 0.291 85 V C 1.672 177.674 176.094 -0.152 0.000 1.039 85 V CA 0.579 62.756 62.300 -0.206 0.000 1.055 85 V CB 0.884 32.631 31.823 -0.127 0.000 0.969 85 V HN 1.458 nan 8.190 nan 0.000 0.482 86 T N 3.218 117.664 114.554 -0.181 0.000 2.900 86 T HA 0.274 4.625 4.350 0.001 0.000 0.307 86 T C 0.627 175.281 174.700 -0.076 0.000 1.065 86 T CA -0.305 61.724 62.100 -0.118 0.000 1.105 86 T CB 0.660 69.392 68.868 -0.226 0.000 0.979 86 T HN 0.699 nan 8.240 nan 0.000 0.544 87 R N -0.075 120.411 120.500 -0.023 0.000 2.509 87 R HA 0.141 4.482 4.340 0.001 0.000 0.297 87 R C 1.236 177.554 176.300 0.030 0.000 0.951 87 R CA -0.221 55.882 56.100 0.004 0.000 1.103 87 R CB 0.151 30.481 30.300 0.049 0.000 1.283 87 R HN 0.893 nan 8.270 nan 0.000 0.534 88 H N -0.379 118.725 119.070 0.057 0.000 2.755 88 H HA 0.132 4.688 4.556 0.001 0.000 0.273 88 H C -0.399 174.965 175.328 0.059 0.000 1.055 88 H CA -0.429 55.653 56.048 0.057 0.000 1.191 88 H CB 0.365 30.170 29.762 0.072 0.000 1.536 88 H HN 0.093 nan 8.280 nan 0.000 0.529 89 D N 2.541 122.783 120.400 -0.263 0.000 2.329 89 D HA 0.060 4.701 4.640 0.001 0.000 0.246 89 D C -1.918 174.325 176.300 -0.096 0.000 1.111 89 D CA -1.770 52.134 54.000 -0.161 0.000 0.941 89 D CB 2.220 42.888 40.800 -0.219 0.000 1.169 89 D HN 0.048 nan 8.370 nan 0.000 0.441 90 P HA 0.004 nan 4.420 nan 0.000 0.256 90 P C 0.824 178.092 177.300 -0.053 0.000 1.335 90 P CA 0.084 63.175 63.100 -0.016 0.000 0.808 90 P CB 0.351 32.068 31.700 0.029 0.000 1.305 91 V N -0.454 119.345 119.914 -0.192 0.000 3.090 91 V HA 0.015 4.136 4.120 0.001 0.000 0.237 91 V C 2.298 178.276 176.094 -0.194 0.000 1.209 91 V CA 1.884 64.061 62.300 -0.206 0.000 1.209 91 V CB -0.271 31.370 31.823 -0.302 0.000 0.971 91 V HN 0.256 nan 8.190 nan 0.000 0.477 92 T N -1.984 112.414 114.554 -0.259 0.000 3.004 92 T HA 0.240 4.591 4.350 0.001 0.000 0.266 92 T C 1.138 175.781 174.700 -0.094 0.000 0.986 92 T CA 0.563 62.574 62.100 -0.149 0.000 0.902 92 T CB 0.209 69.003 68.868 -0.123 0.000 1.118 92 T HN 0.380 nan 8.240 nan 0.000 0.522 93 G N 3.851 112.594 108.800 -0.094 0.000 2.307 93 G HA2 0.392 4.353 3.960 0.001 0.000 0.271 93 G HA3 0.392 4.353 3.960 0.001 0.000 0.271 93 G C -1.008 173.888 174.900 -0.007 0.000 1.191 93 G CA -0.924 44.154 45.100 -0.037 0.000 1.024 93 G HN 0.190 nan 8.290 nan 0.000 0.441 94 P HA -0.078 nan 4.420 nan 0.000 0.220 94 P C 0.829 178.141 177.300 0.020 0.000 1.148 94 P CA 1.060 64.165 63.100 0.008 0.000 0.803 94 P CB 0.530 32.235 31.700 0.008 0.000 0.782 95 E N -1.253 118.965 120.200 0.030 0.000 2.474 95 E HA 0.048 4.399 4.350 0.001 0.000 0.195 95 E C 0.533 177.156 176.600 0.040 0.000 1.039 95 E CA -0.068 56.353 56.400 0.036 0.000 0.881 95 E CB -0.506 29.220 29.700 0.043 0.000 0.970 95 E HN 0.095 nan 8.360 nan 0.000 0.486 96 N N 0.663 119.385 118.700 0.038 0.000 2.485 96 N HA 0.169 4.909 4.740 0.001 0.000 0.243 96 N C 0.279 175.811 175.510 0.037 0.000 0.987 96 N CA -0.078 52.996 53.050 0.040 0.000 0.940 96 N CB 1.225 39.737 38.487 0.041 0.000 1.122 96 N HN 0.047 nan 8.380 nan 0.000 0.509 97 A N 3.678 126.519 122.820 0.035 0.000 2.172 97 A HA -0.070 4.250 4.320 0.001 0.000 0.216 97 A C 1.702 179.312 177.584 0.044 0.000 1.154 97 A CA 0.722 52.781 52.037 0.035 0.000 0.701 97 A CB -0.095 18.919 19.000 0.022 0.000 0.789 97 A HN 0.611 nan 8.150 nan 0.000 0.465 98 L N -0.706 120.543 121.223 0.044 0.000 2.240 98 L HA 0.139 4.480 4.340 0.001 0.000 0.211 98 L C 1.664 178.625 176.870 0.152 0.000 1.106 98 L CA 0.993 55.869 54.840 0.059 0.000 0.793 98 L CB -0.704 41.380 42.059 0.041 0.000 0.927 98 L HN 0.333 nan 8.230 nan 0.000 0.446 99 A N -0.426 122.453 122.820 0.100 0.000 2.440 99 A HA 0.342 4.662 4.320 0.001 0.000 0.251 99 A C -1.387 176.261 177.584 0.106 0.000 1.089 99 A CA -0.948 51.133 52.037 0.074 0.000 0.779 99 A CB -0.097 18.902 19.000 -0.001 0.000 1.022 99 A HN 0.069 nan 8.150 nan 0.000 0.492 100 P HA -0.111 nan 4.420 nan 0.000 0.216 100 P C -1.894 175.417 177.300 0.020 0.000 1.157 100 P CA 1.550 64.648 63.100 -0.003 0.000 0.880 100 P CB -0.979 30.602 31.700 -0.198 0.000 0.791 101 P HA 0.163 nan 4.420 nan 0.000 0.283 101 P C -0.806 176.461 177.300 -0.056 0.000 1.271 101 P CA -0.351 62.729 63.100 -0.034 0.000 0.841 101 P CB 1.159 32.844 31.700 -0.025 0.000 1.122 102 V N 1.471 121.342 119.914 -0.071 0.000 2.439 102 V HA 0.214 4.334 4.120 0.001 0.000 0.282 102 V C 0.436 176.496 176.094 -0.056 0.000 1.039 102 V CA -0.652 61.607 62.300 -0.068 0.000 0.913 102 V CB 1.591 33.373 31.823 -0.069 0.000 0.983 102 V HN 0.246 nan 8.190 nan 0.000 0.460 103 V N 6.498 126.379 119.914 -0.054 0.000 2.509 103 V HA 0.462 4.582 4.120 0.001 0.000 0.284 103 V C -0.058 175.995 176.094 -0.069 0.000 1.047 103 V CA -0.362 61.905 62.300 -0.056 0.000 0.952 103 V CB 1.427 33.219 31.823 -0.052 0.000 0.988 103 V HN 0.607 nan 8.190 nan 0.000 0.469 104 L N 4.951 126.124 121.223 -0.083 0.000 2.365 104 L HA 0.684 5.024 4.340 0.001 0.000 0.273 104 L C -0.218 176.544 176.870 -0.179 0.000 1.000 104 L CA -0.495 54.274 54.840 -0.118 0.000 0.819 104 L CB 2.112 44.111 42.059 -0.101 0.000 1.284 104 L HN 0.832 nan 8.230 nan 0.000 0.418 105 E N 1.370 121.430 120.200 -0.233 0.000 2.312 105 E HA 0.704 5.054 4.350 0.001 0.000 0.267 105 E C -0.686 175.584 176.600 -0.551 0.000 0.894 105 E CA -0.949 55.251 56.400 -0.333 0.000 0.773 105 E CB 2.191 31.754 29.700 -0.228 0.000 1.241 105 E HN 0.569 nan 8.360 nan 0.000 0.432 106 G N 2.246 110.473 108.800 -0.955 0.000 2.367 106 G HA2 0.526 4.486 3.960 0.001 0.000 0.314 106 G HA3 0.526 4.486 3.960 0.001 0.000 0.314 106 G C -0.580 173.914 174.900 -0.677 0.000 1.130 106 G CA -0.755 43.295 45.100 -1.750 0.000 0.864 106 G HN 0.413 nan 8.290 nan 0.000 0.486 107 L N 1.106 122.258 121.223 -0.119 0.000 2.313 107 L HA 0.307 4.648 4.340 0.001 0.000 0.268 107 L C 1.959 179.101 176.870 0.454 0.000 1.010 107 L CA -0.767 54.179 54.840 0.176 0.000 0.814 107 L CB 2.047 44.142 42.059 0.061 0.000 1.304 107 L HN 0.726 nan 8.230 nan 0.000 0.441 108 S N -0.335 115.539 115.700 0.290 0.000 2.374 108 S HA -0.223 4.247 4.470 0.001 0.000 0.227 108 S C 1.102 175.839 174.600 0.229 0.000 1.037 108 S CA 1.639 60.000 58.200 0.269 0.000 1.024 108 S CB -0.571 62.724 63.200 0.159 0.000 0.861 108 S HN 0.871 nan 8.310 nan 0.000 0.456 109 D N 0.535 121.006 120.400 0.119 0.000 2.363 109 D HA 0.264 4.905 4.640 0.001 0.000 0.226 109 D C 1.453 177.625 176.300 -0.214 0.000 1.020 109 D CA 0.722 54.722 54.000 0.000 0.000 0.892 109 D CB -0.803 39.994 40.800 -0.005 0.000 0.900 109 D HN 0.730 nan 8.370 nan 0.000 0.531 110 G N -0.172 108.495 108.800 -0.222 0.000 2.176 110 G HA2 -0.261 3.699 3.960 0.001 0.000 0.232 110 G HA3 -0.261 3.699 3.960 0.001 0.000 0.232 110 G C 0.391 175.308 174.900 0.029 0.000 0.986 110 G CA 0.268 45.045 45.100 -0.539 0.000 0.643 110 G HN 0.815 nan 8.290 nan 0.000 0.522 111 S N -0.654 115.096 115.700 0.082 0.000 2.617 111 S HA 0.773 5.244 4.470 0.001 0.000 0.269 111 S C 0.070 174.672 174.600 0.003 0.000 1.292 111 S CA -0.151 58.073 58.200 0.039 0.000 1.010 111 S CB 2.627 65.822 63.200 -0.010 0.000 0.944 111 S HN 1.038 nan 8.310 nan 0.000 0.536 112 V N 1.777 121.646 119.914 -0.075 0.000 2.715 112 V HA 0.819 4.939 4.120 0.001 0.000 0.310 112 V C -0.144 175.870 176.094 -0.134 0.000 1.054 112 V CA -0.798 61.383 62.300 -0.198 0.000 0.928 112 V CB 1.911 33.625 31.823 -0.183 0.000 1.007 112 V HN 1.038 nan 8.190 nan 0.000 0.437 113 R N 1.768 122.177 120.500 -0.153 0.000 2.668 113 R HA 0.805 5.145 4.340 0.001 0.000 0.272 113 R C -0.652 175.589 176.300 -0.098 0.000 1.019 113 R CA 0.176 56.215 56.100 -0.102 0.000 0.894 113 R CB 2.112 32.358 30.300 -0.090 0.000 1.228 113 R HN 1.019 nan 8.270 nan 0.000 0.460 114 G N 0.372 109.130 108.800 -0.070 0.000 2.660 114 G HA2 0.549 4.509 3.960 0.001 0.000 0.290 114 G HA3 0.549 4.509 3.960 0.001 0.000 0.290 114 G C -1.576 173.293 174.900 -0.051 0.000 1.432 114 G CA -0.523 44.538 45.100 -0.064 0.000 0.807 114 G HN 0.484 nan 8.290 nan 0.000 0.485 115 T N -0.267 114.258 114.554 -0.049 0.000 2.881 115 T HA 0.674 5.024 4.350 0.001 0.000 0.290 115 T C -1.228 173.443 174.700 -0.049 0.000 1.000 115 T CA -0.506 61.568 62.100 -0.043 0.000 0.978 115 T CB 1.753 70.599 68.868 -0.035 0.000 0.997 115 T HN 0.965 nan 8.240 nan 0.000 0.443 116 V N 2.692 122.573 119.914 -0.055 0.000 2.888 116 V HA 0.702 4.823 4.120 0.001 0.000 0.309 116 V C -1.066 174.986 176.094 -0.070 0.000 1.114 116 V CA -0.374 61.882 62.300 -0.073 0.000 0.940 116 V CB 2.613 34.371 31.823 -0.108 0.000 1.021 116 V HN 0.939 nan 8.190 nan 0.000 0.426 117 T N 7.630 122.147 114.554 -0.062 0.000 2.788 117 T HA 0.562 4.913 4.350 0.001 0.000 0.296 117 T C -0.349 174.310 174.700 -0.069 0.000 1.009 117 T CA -0.132 61.943 62.100 -0.042 0.000 0.949 117 T CB 0.645 69.519 68.868 0.010 0.000 0.946 117 T HN 0.511 nan 8.240 nan 0.000 0.453 118 L N 3.569 124.719 121.223 -0.122 0.000 2.375 118 L HA 0.565 4.906 4.340 0.001 0.000 0.271 118 L C 1.207 178.048 176.870 -0.049 0.000 1.107 118 L CA -0.634 54.105 54.840 -0.168 0.000 0.806 118 L CB 1.076 42.985 42.059 -0.250 0.000 1.146 118 L HN 0.672 nan 8.230 nan 0.000 0.447 119 T N -1.695 112.957 114.554 0.163 0.000 2.919 119 T HA 0.347 4.698 4.350 0.001 0.000 0.282 119 T C 0.980 175.820 174.700 0.234 0.000 1.020 119 T CA -0.730 61.521 62.100 0.252 0.000 0.994 119 T CB 1.406 70.451 68.868 0.296 0.000 1.180 119 T HN 0.496 nan 8.240 nan 0.000 0.566 120 I N 1.251 121.980 120.570 0.264 0.000 2.423 120 I HA 0.001 4.172 4.170 0.001 0.000 0.254 120 I C -1.027 175.126 176.117 0.061 0.000 1.151 120 I CA 0.700 62.106 61.300 0.177 0.000 1.421 120 I CB -0.441 37.703 38.000 0.240 0.000 1.079 120 I HN 0.537 nan 8.210 nan 0.000 0.431 121 P HA -0.158 nan 4.420 nan 0.000 0.222 121 P C 0.531 177.625 177.300 -0.344 0.000 1.147 121 P CA 1.482 64.439 63.100 -0.238 0.000 0.790 121 P CB -0.142 31.310 31.700 -0.413 0.000 0.780 122 Y N -1.294 119.007 120.300 0.001 0.000 2.468 122 Y HA 0.178 4.728 4.550 0.001 0.000 0.268 122 Y C 1.340 177.258 175.900 0.030 0.000 1.177 122 Y CA -0.330 57.770 58.100 0.000 0.000 1.265 122 Y CB -0.584 37.867 38.460 -0.015 0.000 1.103 122 Y HN -0.003 nan 8.280 nan 0.000 0.522 123 Q N 0.627 120.499 119.800 0.119 0.000 2.332 123 Q HA 0.318 4.659 4.340 0.001 0.000 0.263 123 Q C 0.697 176.792 176.000 0.159 0.000 0.979 123 Q CA 0.429 56.292 55.803 0.100 0.000 0.885 123 Q CB 1.001 29.777 28.738 0.063 0.000 1.218 123 Q HN 0.492 nan 8.270 nan 0.000 0.405 124 G N 3.678 112.555 108.800 0.128 0.000 2.560 124 G HA2 0.279 4.240 3.960 0.001 0.000 0.212 124 G HA3 0.279 4.240 3.960 0.001 0.000 0.212 124 G C -2.231 172.662 174.900 -0.012 0.000 2.038 124 G CA -0.396 44.721 45.100 0.028 0.000 0.728 124 G HN 0.577 nan 8.290 nan 0.000 0.784 125 P HA 0.264 nan 4.420 nan 0.000 0.265 125 P C -2.474 174.880 177.300 0.090 0.000 1.193 125 P CA -0.808 62.283 63.100 -0.016 0.000 0.765 125 P CB 0.510 32.157 31.700 -0.087 0.000 0.823 126 P HA -0.082 nan 4.420 nan 0.000 0.259 126 P C 1.122 178.554 177.300 0.220 0.000 1.163 126 P CA 1.868 65.044 63.100 0.127 0.000 0.760 126 P CB -0.070 31.689 31.700 0.098 0.000 0.762 127 G N 1.419 110.299 108.800 0.134 0.000 2.184 127 G HA2 -0.235 3.726 3.960 0.001 0.000 0.264 127 G HA3 -0.235 3.726 3.960 0.001 0.000 0.264 127 G C -0.005 174.684 174.900 -0.352 0.000 0.975 127 G CA 0.111 45.208 45.100 -0.004 0.000 0.642 127 G HN 0.674 nan 8.290 nan 0.000 0.536 128 H N -1.648 117.381 119.070 -0.069 0.000 2.797 128 H HA 0.618 5.174 4.556 0.001 0.000 0.372 128 H C 0.002 175.295 175.328 -0.058 0.000 1.168 128 H CA -0.539 55.463 56.048 -0.075 0.000 1.163 128 H CB 1.823 31.561 29.762 -0.040 0.000 1.778 128 H HN 0.192 nan 8.280 nan 0.000 0.551 129 V N 2.415 122.374 119.914 0.075 0.000 2.521 129 V HA -0.041 4.080 4.120 0.001 0.000 0.286 129 V C 0.775 176.953 176.094 0.140 0.000 1.034 129 V CA -0.159 62.194 62.300 0.090 0.000 1.045 129 V CB -0.009 31.855 31.823 0.068 0.000 0.974 129 V HN 0.711 nan 8.190 nan 0.000 0.480 130 H N 3.707 122.816 119.070 0.066 0.000 3.034 130 H HA -0.013 4.543 4.556 0.001 0.000 0.324 130 H C 1.415 176.774 175.328 0.053 0.000 1.015 130 H CA 0.922 56.995 56.048 0.042 0.000 1.429 130 H CB 1.320 31.111 29.762 0.048 0.000 1.429 130 H HN 0.788 nan 8.280 nan 0.000 0.585 131 G N 3.468 112.295 108.800 0.045 0.000 2.450 131 G HA2 -0.250 3.711 3.960 0.001 0.000 0.220 131 G HA3 -0.250 3.711 3.960 0.001 0.000 0.220 131 G C 1.673 176.756 174.900 0.306 0.000 1.130 131 G CA 0.557 45.710 45.100 0.088 0.000 0.760 131 G HN 0.707 nan 8.290 nan 0.000 0.557 132 G N 0.154 109.229 108.800 0.458 0.000 2.422 132 G HA2 -0.070 3.890 3.960 0.001 0.000 0.218 132 G HA3 -0.070 3.890 3.960 0.001 0.000 0.218 132 G C 1.671 176.678 174.900 0.179 0.000 1.140 132 G CA 1.021 46.284 45.100 0.271 0.000 0.775 132 G HN 0.327 nan 8.290 nan 0.000 0.545 133 V N 0.839 120.875 119.914 0.202 0.000 2.453 133 V HA -0.123 3.998 4.120 0.001 0.000 0.247 133 V C 3.047 179.225 176.094 0.140 0.000 1.048 133 V CA 1.954 64.346 62.300 0.154 0.000 1.049 133 V CB -0.190 31.755 31.823 0.203 0.000 0.672 133 V HN 0.340 nan 8.190 nan 0.000 0.457 134 S N 0.554 116.361 115.700 0.179 0.000 2.370 134 S HA -0.215 4.256 4.470 0.001 0.000 0.226 134 S C 2.253 176.929 174.600 0.127 0.000 1.033 134 S CA 1.542 59.832 58.200 0.150 0.000 1.011 134 S CB -0.507 62.822 63.200 0.215 0.000 0.852 134 S HN 0.654 nan 8.310 nan 0.000 0.457 135 A N 1.399 124.322 122.820 0.171 0.000 1.908 135 A HA -0.085 4.235 4.320 0.001 0.000 0.218 135 A C 2.132 179.783 177.584 0.113 0.000 1.181 135 A CA 1.575 53.691 52.037 0.131 0.000 0.627 135 A CB -0.743 18.356 19.000 0.165 0.000 0.818 135 A HN 0.430 nan 8.150 nan 0.000 0.445 136 L N 0.039 121.330 121.223 0.113 0.000 1.994 136 L HA -0.122 4.219 4.340 0.001 0.000 0.208 136 L C 2.303 179.248 176.870 0.126 0.000 1.071 136 L CA 1.836 56.743 54.840 0.111 0.000 0.745 136 L CB -0.724 41.390 42.059 0.092 0.000 0.892 136 L HN 0.412 nan 8.230 nan 0.000 0.431 137 L N -1.049 120.230 121.223 0.093 0.000 2.013 137 L HA -0.280 4.061 4.340 0.001 0.000 0.212 137 L C 2.655 179.593 176.870 0.112 0.000 1.073 137 L CA 1.706 56.593 54.840 0.079 0.000 0.753 137 L CB -0.820 41.253 42.059 0.023 0.000 0.890 137 L HN 0.341 nan 8.230 nan 0.000 0.432 138 L N -0.291 120.988 121.223 0.094 0.000 2.046 138 L HA -0.243 4.098 4.340 0.001 0.000 0.208 138 L C 2.296 179.251 176.870 0.142 0.000 1.077 138 L CA 1.504 56.398 54.840 0.091 0.000 0.747 138 L CB -0.545 41.547 42.059 0.055 0.000 0.896 138 L HN 0.320 nan 8.230 nan 0.000 0.432 139 D N -0.736 119.766 120.400 0.170 0.000 2.104 139 D HA -0.295 4.345 4.640 0.001 0.000 0.194 139 D C 2.105 178.583 176.300 0.296 0.000 0.994 139 D CA 1.582 55.725 54.000 0.240 0.000 0.830 139 D CB 0.083 41.005 40.800 0.202 0.000 0.959 139 D HN 0.327 nan 8.370 nan 0.000 0.452 140 H N -0.988 118.195 119.070 0.189 0.000 2.357 140 H HA 0.001 4.557 4.556 0.001 0.000 0.301 140 H C 2.027 177.404 175.328 0.082 0.000 1.082 140 H CA 1.611 57.767 56.048 0.180 0.000 1.342 140 H CB -0.147 29.692 29.762 0.127 0.000 1.389 140 H HN 0.056 nan 8.280 nan 0.000 0.511 141 V N 0.677 120.665 119.914 0.125 0.000 2.490 141 V HA -0.252 3.869 4.120 0.001 0.000 0.250 141 V C 2.476 178.543 176.094 -0.045 0.000 1.061 141 V CA 1.661 63.975 62.300 0.024 0.000 1.064 141 V CB -0.529 31.316 31.823 0.037 0.000 0.670 141 V HN 0.433 nan 8.190 nan 0.000 0.461 142 L N 0.144 121.373 121.223 0.011 0.000 2.056 142 L HA -0.042 4.298 4.340 0.001 0.000 0.207 142 L C 2.694 179.405 176.870 -0.266 0.000 1.078 142 L CA 1.689 56.507 54.840 -0.037 0.000 0.749 142 L CB -1.272 40.904 42.059 0.194 0.000 0.901 142 L HN 0.460 nan 8.230 nan 0.000 0.433 143 G N -0.149 108.515 108.800 -0.226 0.000 2.440 143 G HA2 -0.200 3.761 3.960 0.001 0.000 0.218 143 G HA3 -0.200 3.761 3.960 0.001 0.000 0.218 143 G C 1.597 176.227 174.900 -0.450 0.000 1.154 143 G CA 0.933 45.782 45.100 -0.419 0.000 0.767 143 G HN 0.194 nan 8.290 nan 0.000 0.552 144 V N 1.378 121.060 119.914 -0.387 0.000 2.427 144 V HA -0.075 4.045 4.120 0.001 0.000 0.248 144 V C 3.285 179.295 176.094 -0.140 0.000 1.051 144 V CA 1.854 63.987 62.300 -0.278 0.000 1.048 144 V CB -0.689 31.008 31.823 -0.211 0.000 0.666 144 V HN 0.471 nan 8.190 nan 0.000 0.456 145 A N 0.381 123.126 122.820 -0.125 0.000 1.972 145 A HA -0.204 4.116 4.320 0.001 0.000 0.219 145 A C 2.063 179.619 177.584 -0.047 0.000 1.169 145 A CA 1.879 53.898 52.037 -0.030 0.000 0.635 145 A CB -0.584 18.384 19.000 -0.054 0.000 0.810 145 A HN 0.587 nan 8.150 nan 0.000 0.446 146 N N 0.658 119.244 118.700 -0.189 0.000 2.106 146 N HA -0.098 4.642 4.740 0.001 0.000 0.188 146 N C 1.951 177.398 175.510 -0.106 0.000 1.029 146 N CA 1.639 54.569 53.050 -0.200 0.000 0.848 146 N CB -0.703 37.559 38.487 -0.376 0.000 1.007 146 N HN 0.442 nan 8.380 nan 0.000 0.423 147 A N 1.144 123.887 122.820 -0.128 0.000 1.883 147 A HA -0.185 4.135 4.320 0.001 0.000 0.217 147 A C 2.079 179.717 177.584 0.090 0.000 1.186 147 A CA 1.285 53.282 52.037 -0.067 0.000 0.624 147 A CB -1.276 17.634 19.000 -0.149 0.000 0.822 147 A HN 0.625 nan 8.150 nan 0.000 0.444 148 W N 0.683 121.939 121.300 -0.073 0.000 2.392 148 W HA -0.115 4.545 4.660 -0.000 0.000 0.279 148 W C 1.766 178.371 176.519 0.144 0.000 1.225 148 W CA 1.076 58.431 57.345 0.017 0.000 1.233 148 W CB -0.094 29.354 29.460 -0.021 0.000 1.122 148 W HN 0.386 nan 8.180 nan 0.000 0.561 149 G N -0.158 108.689 108.800 0.078 0.000 2.920 149 G HA2 0.180 4.141 3.960 0.001 0.000 0.208 149 G HA3 0.180 4.141 3.960 0.001 0.000 0.208 149 G C 1.137 176.096 174.900 0.099 0.000 1.159 149 G CA 0.394 45.547 45.100 0.087 0.000 0.784 149 G HN 0.486 nan 8.290 nan 0.000 0.535 150 G N -0.298 108.521 108.800 0.031 0.000 2.160 150 G HA2 -0.243 3.717 3.960 0.001 0.000 0.251 150 G HA3 -0.243 3.717 3.960 0.001 0.000 0.251 150 G C 0.264 175.168 174.900 0.007 0.000 1.008 150 G CA 0.464 45.567 45.100 0.004 0.000 0.724 150 G HN 0.480 nan 8.290 nan 0.000 0.514 151 K N -0.434 119.962 120.400 -0.007 0.000 2.340 151 K HA 0.925 5.246 4.320 0.001 0.000 0.244 151 K C -0.130 176.442 176.600 -0.047 0.000 0.973 151 K CA -0.114 56.163 56.287 -0.017 0.000 0.828 151 K CB 2.250 34.738 32.500 -0.019 0.000 1.226 151 K HN 0.986 nan 8.250 nan 0.000 0.437 152 A N 0.128 122.937 122.820 -0.018 0.000 2.486 152 A HA 0.862 5.183 4.320 0.001 0.000 0.300 152 A C -0.519 177.103 177.584 0.063 0.000 1.048 152 A CA -0.224 51.801 52.037 -0.020 0.000 0.696 152 A CB 2.016 21.012 19.000 -0.006 0.000 1.278 152 A HN 0.696 nan 8.150 nan 0.000 0.405 156 A N 1.983 124.595 122.820 -0.345 0.000 1.970 156 A HA 0.592 4.913 4.320 0.001 0.000 0.204 156 A C 0.633 178.110 177.584 -0.179 0.000 1.325 156 A CA 0.483 52.410 52.037 -0.183 0.000 0.767 156 A CB 0.302 19.236 19.000 -0.109 0.000 0.949 156 A HN 0.680 nan 8.150 nan 0.000 0.481 157 Q N -0.906 118.752 119.800 -0.237 0.000 2.379 157 Q HA 0.632 4.973 4.340 0.001 0.000 0.278 157 Q C -2.491 173.393 176.000 -0.194 0.000 1.068 157 Q CA -0.668 55.036 55.803 -0.165 0.000 0.816 157 Q CB 1.986 30.666 28.738 -0.097 0.000 1.387 157 Q HN 0.304 nan 8.270 nan 0.000 0.413 158 L N 1.930 123.082 121.223 -0.118 0.000 2.404 158 L HA 0.536 4.876 4.340 0.001 0.000 0.272 158 L C -1.544 175.305 176.870 -0.034 0.000 0.980 158 L CA 0.057 54.851 54.840 -0.077 0.000 0.836 158 L CB 2.349 44.373 42.059 -0.058 0.000 1.238 158 L HN 0.593 nan 8.230 nan 0.000 0.408 159 S N 2.471 118.157 115.700 -0.023 0.000 2.528 159 S HA 0.520 4.991 4.470 0.001 0.000 0.303 159 S C -0.333 174.247 174.600 -0.034 0.000 1.123 159 S CA -0.527 57.663 58.200 -0.016 0.000 1.138 159 S CB 0.762 63.955 63.200 -0.011 0.000 0.984 159 S HN 0.631 nan 8.310 nan 0.000 0.474 160 T N 4.418 118.944 114.554 -0.046 0.000 2.795 160 T HA 0.465 4.815 4.350 0.001 0.000 0.282 160 T C 0.135 174.684 174.700 -0.251 0.000 0.980 160 T CA -0.697 61.305 62.100 -0.163 0.000 1.012 160 T CB 0.698 69.477 68.868 -0.149 0.000 0.936 160 T HN 0.403 nan 8.240 nan 0.000 0.457 161 R N 1.844 122.096 120.500 -0.413 0.000 2.599 161 R HA 0.436 4.776 4.340 0.001 0.000 0.295 161 R C -1.394 174.442 176.300 -0.773 0.000 0.963 161 R CA -0.825 55.011 56.100 -0.439 0.000 0.883 161 R CB 1.719 31.823 30.300 -0.327 0.000 1.171 161 R HN 0.600 nan 8.270 nan 0.000 0.450 162 Y N 2.504 122.594 120.300 -0.351 0.000 2.356 162 Y HA 0.263 4.813 4.550 0.001 0.000 0.334 162 Y C 1.121 176.841 175.900 -0.299 0.000 0.958 162 Y CA -0.495 57.452 58.100 -0.255 0.000 1.196 162 Y CB 0.904 39.290 38.460 -0.122 0.000 1.137 162 Y HN 0.615 nan 8.280 nan 0.000 0.485 163 H N 1.978 121.094 119.070 0.077 0.000 2.406 163 H HA 0.326 4.882 4.556 0.001 0.000 0.304 163 H C 0.313 175.671 175.328 0.051 0.000 1.042 163 H CA 0.612 56.688 56.048 0.046 0.000 1.360 163 H CB 0.701 30.471 29.762 0.014 0.000 1.448 163 H HN 0.447 nan 8.280 nan 0.000 0.553 164 R N 0.452 121.063 120.500 0.184 0.000 2.771 164 R HA 0.355 4.695 4.340 0.001 0.000 0.274 164 R C -2.783 173.582 176.300 0.108 0.000 0.987 164 R CA -1.934 54.238 56.100 0.119 0.000 0.908 164 R CB 1.867 32.231 30.300 0.107 0.000 1.213 164 R HN -0.002 nan 8.270 nan 0.000 0.468 165 P HA 0.037 nan 4.420 nan 0.000 0.268 165 P C -0.846 176.573 177.300 0.198 0.000 1.205 165 P CA 0.078 63.221 63.100 0.071 0.000 0.771 165 P CB 0.545 32.221 31.700 -0.039 0.000 0.858 166 T N 4.998 119.694 114.554 0.237 0.000 2.801 166 T HA 0.371 4.722 4.350 0.001 0.000 0.306 166 T C -2.360 172.425 174.700 0.142 0.000 1.020 166 T CA -1.564 60.638 62.100 0.169 0.000 0.948 166 T CB 0.543 69.490 68.868 0.131 0.000 0.962 166 T HN 0.306 nan 8.240 nan 0.000 0.465 167 P HA 0.338 nan 4.420 nan 0.000 0.282 167 P C -0.184 176.955 177.300 -0.268 0.000 1.249 167 P CA -0.636 62.315 63.100 -0.249 0.000 0.806 167 P CB 1.083 32.675 31.700 -0.180 0.000 0.984 168 L N 2.568 123.500 121.223 -0.486 0.000 2.475 168 L HA 0.213 4.554 4.340 0.001 0.000 0.253 168 L C 0.786 177.311 176.870 -0.576 0.000 1.198 168 L CA -0.258 54.141 54.840 -0.736 0.000 0.814 168 L CB -0.589 40.581 42.059 -1.483 0.000 1.134 168 L HN 0.380 nan 8.230 nan 0.000 0.478 169 F N -1.379 118.555 119.950 -0.026 0.000 2.884 169 F HA -0.238 4.289 4.527 0.001 0.000 0.294 169 F C 0.468 176.253 175.800 -0.026 0.000 0.723 169 F CA 0.750 58.737 58.000 -0.022 0.000 1.294 169 F CB -2.390 36.595 39.000 -0.025 0.000 1.551 169 F HN 0.666 nan 8.300 nan 0.000 0.363 170 E N 0.209 120.448 120.200 0.065 0.000 2.383 170 E HA 0.627 4.978 4.350 0.001 0.000 0.275 170 E C -3.137 173.465 176.600 0.004 0.000 0.918 170 E CA -2.623 53.801 56.400 0.041 0.000 0.764 170 E CB 2.892 32.612 29.700 0.033 0.000 1.252 170 E HN -0.139 nan 8.360 nan 0.000 0.449 171 P HA 0.081 nan 4.420 nan 0.000 0.267 171 P C -0.669 176.621 177.300 -0.017 0.000 1.209 171 P CA 0.153 63.247 63.100 -0.010 0.000 0.763 171 P CB 0.497 32.193 31.700 -0.006 0.000 0.816 172 L N 2.923 124.129 121.223 -0.028 0.000 2.346 172 L HA 0.420 4.761 4.340 0.001 0.000 0.276 172 L C 0.606 177.460 176.870 -0.028 0.000 1.006 172 L CA -0.575 54.249 54.840 -0.026 0.000 0.817 172 L CB 1.943 43.982 42.059 -0.034 0.000 1.272 172 L HN 0.206 nan 8.230 nan 0.000 0.421 173 T N 4.064 118.605 114.554 -0.021 0.000 2.767 173 T HA 0.561 4.911 4.350 0.001 0.000 0.288 173 T C -0.144 174.542 174.700 -0.023 0.000 0.963 173 T CA -0.331 61.754 62.100 -0.024 0.000 1.019 173 T CB 0.670 69.525 68.868 -0.021 0.000 0.923 173 T HN 0.257 nan 8.240 nan 0.000 0.468 174 L N 3.521 124.727 121.223 -0.029 0.000 2.307 174 L HA 0.619 4.959 4.340 0.001 0.000 0.284 174 L C 0.241 177.093 176.870 -0.029 0.000 1.023 174 L CA -0.683 54.143 54.840 -0.023 0.000 0.810 174 L CB 1.588 43.633 42.059 -0.023 0.000 1.231 174 L HN 0.599 nan 8.230 nan 0.000 0.423 175 T N 1.095 115.636 114.554 -0.022 0.000 2.909 175 T HA 0.785 5.136 4.350 0.001 0.000 0.299 175 T C -0.219 174.469 174.700 -0.020 0.000 1.073 175 T CA -0.786 61.297 62.100 -0.028 0.000 0.999 175 T CB 2.215 71.067 68.868 -0.027 0.000 1.098 175 T HN 0.790 nan 8.240 nan 0.000 0.477 176 G N 1.108 109.891 108.800 -0.027 0.000 2.696 176 G HA2 0.718 4.678 3.960 0.001 0.000 0.295 176 G HA3 0.718 4.678 3.960 0.001 0.000 0.295 176 G C -1.941 172.943 174.900 -0.026 0.000 1.398 176 G CA -0.739 44.350 45.100 -0.019 0.000 0.920 176 G HN 0.699 nan 8.290 nan 0.000 0.492 177 K N 1.286 121.670 120.400 -0.027 0.000 2.557 177 K HA 0.439 4.759 4.320 0.001 0.000 0.257 177 K C -0.834 175.734 176.600 -0.052 0.000 0.933 177 K CA -0.771 55.490 56.287 -0.044 0.000 0.820 177 K CB 2.656 35.126 32.500 -0.051 0.000 1.330 177 K HN 0.506 nan 8.250 nan 0.000 0.432 181 V N 1.194 121.125 119.914 0.028 0.000 2.789 181 V HA 0.805 4.926 4.120 0.001 0.000 0.311 181 V C -1.429 174.684 176.094 0.031 0.000 1.073 181 V CA -0.362 61.958 62.300 0.034 0.000 0.921 181 V CB 1.913 33.754 31.823 0.030 0.000 1.009 181 V HN 1.078 nan 8.190 nan 0.000 0.426 182 D N 2.687 123.108 120.400 0.035 0.000 2.328 182 D HA 0.558 5.198 4.640 0.001 0.000 0.243 182 D C 0.473 176.792 176.300 0.031 0.000 1.324 182 D CA 0.936 54.954 54.000 0.029 0.000 0.966 182 D CB 1.074 41.890 40.800 0.028 0.000 1.324 182 D HN 0.952 nan 8.370 nan 0.000 0.549 183 G N 4.112 112.929 108.800 0.027 0.000 2.543 183 G HA2 -0.344 3.617 3.960 0.001 0.000 0.286 183 G HA3 -0.344 3.617 3.960 0.001 0.000 0.286 183 G C 0.829 175.750 174.900 0.035 0.000 1.153 183 G CA 0.088 45.205 45.100 0.028 0.000 0.968 183 G HN 0.477 nan 8.290 nan 0.000 0.544 184 R N 1.385 121.910 120.500 0.041 0.000 2.317 184 R HA 0.193 4.534 4.340 0.001 0.000 0.208 184 R C 0.606 176.948 176.300 0.069 0.000 0.914 184 R CA 0.413 56.544 56.100 0.052 0.000 1.060 184 R CB -0.026 30.304 30.300 0.050 0.000 1.015 184 R HN 0.516 nan 8.270 nan 0.000 0.498 185 K N 1.122 121.560 120.400 0.063 0.000 2.262 185 K HA 0.373 4.694 4.320 0.001 0.000 0.282 185 K C -0.325 176.328 176.600 0.088 0.000 1.066 185 K CA -0.122 56.211 56.287 0.077 0.000 0.901 185 K CB 1.260 33.794 32.500 0.056 0.000 1.089 185 K HN -0.116 nan 8.250 nan 0.000 0.476 186 I N 2.296 122.946 120.570 0.134 0.000 2.378 186 I HA 0.184 4.355 4.170 0.001 0.000 0.291 186 I C -0.128 176.102 176.117 0.188 0.000 0.992 186 I CA -0.517 60.866 61.300 0.137 0.000 1.154 186 I CB 2.058 40.137 38.000 0.131 0.000 1.315 186 I HN 0.452 nan 8.210 nan 0.000 0.448 187 T N 4.235 118.865 114.554 0.127 0.000 2.794 187 T HA 0.555 4.906 4.350 0.001 0.000 0.280 187 T C -0.288 174.478 174.700 0.111 0.000 0.987 187 T CA -0.499 61.681 62.100 0.134 0.000 0.993 187 T CB 1.304 70.220 68.868 0.079 0.000 0.939 187 T HN 0.547 nan 8.240 nan 0.000 0.449 188 T N 2.016 116.666 114.554 0.159 0.000 2.916 188 T HA 0.759 5.110 4.350 0.001 0.000 0.298 188 T C -0.754 174.011 174.700 0.108 0.000 1.031 188 T CA -0.753 61.407 62.100 0.100 0.000 0.993 188 T CB 1.804 70.708 68.868 0.061 0.000 1.045 188 T HN 0.746 nan 8.240 nan 0.000 0.454 189 A N 1.413 124.265 122.820 0.053 0.000 2.413 189 A HA 1.057 5.378 4.320 0.001 0.000 0.307 189 A C 0.003 177.604 177.584 0.029 0.000 1.087 189 A CA -0.587 51.477 52.037 0.045 0.000 0.750 189 A CB 1.833 20.848 19.000 0.025 0.000 1.296 189 A HN 1.240 nan 8.150 nan 0.000 0.423 190 G N -0.096 108.721 108.800 0.028 0.000 2.645 190 G HA2 0.706 4.667 3.960 0.001 0.000 0.292 190 G HA3 0.706 4.667 3.960 0.001 0.000 0.292 190 G C -2.061 172.845 174.900 0.010 0.000 1.415 190 G CA 0.042 45.151 45.100 0.015 0.000 0.785 190 G HN 1.240 nan 8.290 nan 0.000 0.483 191 D N -1.812 118.590 120.400 0.003 0.000 2.653 191 D HA 0.506 5.147 4.640 0.001 0.000 0.258 191 D C -1.155 175.146 176.300 0.000 0.000 1.252 191 D CA -0.614 53.387 54.000 0.002 0.000 0.777 191 D CB 1.022 41.822 40.800 -0.000 0.000 1.339 191 D HN 0.514 nan 8.370 nan 0.000 0.422 192 I N 0.201 120.775 120.570 0.006 0.000 2.406 192 I HA 0.475 4.645 4.170 0.001 0.000 0.290 192 I C -0.018 176.106 176.117 0.012 0.000 0.999 192 I CA -0.796 60.508 61.300 0.007 0.000 1.124 192 I CB 1.435 39.444 38.000 0.014 0.000 1.289 192 I HN 0.106 nan 8.210 nan 0.000 0.441 193 R N 3.127 123.629 120.500 0.002 0.000 2.803 193 R HA 0.550 4.890 4.340 0.001 0.000 0.276 193 R C -0.282 176.019 176.300 0.003 0.000 0.978 193 R CA -0.775 55.327 56.100 0.003 0.000 0.939 193 R CB 2.387 32.682 30.300 -0.008 0.000 1.179 193 R HN 0.660 nan 8.270 nan 0.000 0.472 194 T N -1.343 113.216 114.554 0.009 0.000 2.754 194 T HA 0.219 4.570 4.350 0.001 0.000 0.286 194 T C 1.380 176.081 174.700 0.002 0.000 0.997 194 T CA -0.289 61.815 62.100 0.008 0.000 0.982 194 T CB 1.074 69.952 68.868 0.018 0.000 1.027 194 T HN 0.645 nan 8.240 nan 0.000 0.529 195 A N 0.714 123.535 122.820 0.002 0.000 2.067 195 A HA -0.038 4.282 4.320 0.001 0.000 0.219 195 A C 1.858 179.442 177.584 -0.000 0.000 1.158 195 A CA 1.385 53.422 52.037 -0.001 0.000 0.661 195 A CB -0.972 18.028 19.000 0.001 0.000 0.801 195 A HN 0.948 nan 8.150 nan 0.000 0.452 196 D N -2.052 118.350 120.400 0.003 0.000 2.363 196 D HA 0.218 4.859 4.640 0.001 0.000 0.220 196 D C 1.230 177.529 176.300 -0.002 0.000 0.994 196 D CA 1.065 55.066 54.000 0.002 0.000 0.890 196 D CB -0.539 40.264 40.800 0.005 0.000 0.906 196 D HN 0.765 nan 8.370 nan 0.000 0.530 197 G N -0.438 108.359 108.800 -0.004 0.000 2.176 197 G HA2 -0.272 3.688 3.960 0.001 0.000 0.232 197 G HA3 -0.272 3.688 3.960 0.001 0.000 0.232 197 G C 0.021 174.913 174.900 -0.013 0.000 0.986 197 G CA -0.101 44.994 45.100 -0.010 0.000 0.643 197 G HN 0.442 nan 8.290 nan 0.000 0.522 198 Q N 0.382 120.178 119.800 -0.007 0.000 2.304 198 Q HA 0.466 4.806 4.340 0.001 0.000 0.260 198 Q C 0.342 176.338 176.000 -0.007 0.000 0.965 198 Q CA -0.302 55.496 55.803 -0.009 0.000 0.898 198 Q CB 2.051 30.791 28.738 0.004 0.000 1.196 198 Q HN 0.174 nan 8.270 nan 0.000 0.402 199 V N 3.074 122.970 119.914 -0.031 0.000 2.470 199 V HA -0.062 4.059 4.120 0.001 0.000 0.276 199 V C 0.698 176.817 176.094 0.041 0.000 1.040 199 V CA -0.064 62.219 62.300 -0.027 0.000 1.008 199 V CB 0.824 32.576 31.823 -0.119 0.000 0.990 199 V HN 1.040 nan 8.190 nan 0.000 0.477 200 C N 4.447 123.795 119.300 0.080 0.000 2.524 200 C HA 0.271 4.731 4.460 0.001 0.000 0.284 200 C C 0.720 175.810 174.990 0.167 0.000 1.346 200 C CA -0.073 59.020 59.018 0.125 0.000 1.739 200 C CB 0.124 27.922 27.740 0.097 0.000 2.119 200 C HN 0.620 nan 8.230 nan 0.000 0.501 201 V N 1.164 121.148 119.914 0.115 0.000 2.808 201 V HA 0.599 4.720 4.120 0.001 0.000 0.308 201 V C -0.538 175.570 176.094 0.024 0.000 1.099 201 V CA -0.189 62.093 62.300 -0.029 0.000 0.920 201 V CB 2.092 33.831 31.823 -0.140 0.000 1.014 201 V HN 0.442 nan 8.190 nan 0.000 0.425 202 S N 2.608 118.304 115.700 -0.007 0.000 2.599 202 S HA 0.923 5.394 4.470 0.001 0.000 0.294 202 S C -1.123 173.445 174.600 -0.053 0.000 1.094 202 S CA -0.851 57.371 58.200 0.037 0.000 0.931 202 S CB 2.237 65.546 63.200 0.181 0.000 1.093 202 S HN 0.991 nan 8.310 nan 0.000 0.488 203 V N 0.667 120.573 119.914 -0.013 0.000 2.888 203 V HA 0.616 4.737 4.120 0.001 0.000 0.309 203 V C -1.769 174.340 176.094 0.024 0.000 1.114 203 V CA -0.491 61.803 62.300 -0.011 0.000 0.940 203 V CB 2.059 33.883 31.823 0.002 0.000 1.021 203 V HN 1.034 nan 8.190 nan 0.000 0.426 204 E N 3.985 124.200 120.200 0.026 0.000 2.191 204 E HA 0.598 4.949 4.350 0.001 0.000 0.263 204 E C -0.236 176.396 176.600 0.054 0.000 0.881 204 E CA -0.373 56.055 56.400 0.046 0.000 0.757 204 E CB 2.094 31.813 29.700 0.031 0.000 1.147 204 E HN 0.916 nan 8.360 nan 0.000 0.414 205 G N 2.405 111.277 108.800 0.120 0.000 2.452 205 G HA2 0.630 4.590 3.960 0.001 0.000 0.324 205 G HA3 0.630 4.590 3.960 0.001 0.000 0.324 205 G C -0.725 174.243 174.900 0.114 0.000 1.214 205 G CA -0.587 44.571 45.100 0.097 0.000 0.947 205 G HN 0.292 nan 8.290 nan 0.000 0.478 206 L N 1.078 122.238 121.223 -0.106 0.000 2.322 206 L HA 0.599 4.940 4.340 0.001 0.000 0.281 206 L C -0.917 175.822 176.870 -0.218 0.000 1.014 206 L CA -0.602 54.225 54.840 -0.022 0.000 0.815 206 L CB 1.611 43.648 42.059 -0.036 0.000 1.247 206 L HN 0.384 nan 8.230 nan 0.000 0.421 207 F N 1.597 121.573 119.950 0.044 0.000 2.561 207 F HA 0.650 5.178 4.527 0.001 0.000 0.321 207 F C -0.216 175.615 175.800 0.052 0.000 1.065 207 F CA -1.052 56.984 58.000 0.061 0.000 0.934 207 F CB 2.303 41.353 39.000 0.084 0.000 1.215 207 F HN -0.033 nan 8.300 nan 0.000 0.471 208 V N 1.159 121.207 119.914 0.223 0.000 2.409 208 V HA 0.215 4.336 4.120 0.001 0.000 0.291 208 V C -0.824 175.363 176.094 0.154 0.000 1.020 208 V CA -0.812 61.575 62.300 0.144 0.000 0.848 208 V CB 1.515 33.388 31.823 0.082 0.000 0.990 208 V HN 0.621 nan 8.190 nan 0.000 0.430 209 D N 4.284 124.759 120.400 0.125 0.000 2.338 209 D HA 0.164 4.805 4.640 0.001 0.000 0.255 209 D C 0.594 176.946 176.300 0.086 0.000 1.237 209 D CA 0.126 54.189 54.000 0.106 0.000 0.883 209 D CB 0.939 41.787 40.800 0.079 0.000 1.087 209 D HN 0.531 nan 8.370 nan 0.000 0.485 210 K N 2.019 122.474 120.400 0.092 0.000 2.399 210 K HA 0.091 4.411 4.320 0.001 0.000 0.204 210 K C 0.822 177.462 176.600 0.067 0.000 1.023 210 K CA -0.265 56.066 56.287 0.073 0.000 1.127 210 K CB 0.509 33.053 32.500 0.074 0.000 0.856 210 K HN 0.516 nan 8.250 nan 0.000 0.514 211 T N 0.000 114.596 114.554 0.070 0.000 3.816 211 T HA 0.000 4.351 4.350 0.001 0.000 0.228 211 T CA 0.000 62.137 62.100 0.062 0.000 1.349 211 T CB 0.000 68.904 68.868 0.061 0.000 0.612 211 T HN 0.000 nan 8.240 nan 0.000 0.658