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 2mev_1_2 DATA FIRST_RESID 8 DATA SEQUENCE ENLSDRVSQD TAGNTVTNTQ STVGRLVGYG TVHDGEHPAS CADTASEKIL DATA SEQUENCE AVERYYTFKV NDWTSTQKPF EYIRIPLPHV LSGEDGGVFG ATLRRHYLVK DATA SEQUENCE TGWRVQVQCN ASQFHAGSLL VFMAPEYPTL DVFAMDNRWS KDNLPNGTRT DATA SEQUENCE QTNRKGPFAM DHQNFWQWTL YPHQFLNLRT NTTVDLEVPY VNIAPTSSWT DATA SEQUENCE QHASWTLVIA VVAPLTYSTG ASTSLDITAS IQPVRPVFNG LRHEVLSRQ 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.608 176.600 0.013 0.000 1.382 8 E CA 0.000 56.411 56.400 0.018 0.000 0.976 8 E CB 0.000 29.709 29.700 0.014 0.000 0.812 9 N N 0.526 119.232 118.700 0.009 0.000 2.454 9 N HA 0.344 5.084 4.740 0.000 0.000 0.260 9 N C -0.936 174.577 175.510 0.004 0.000 1.218 9 N CA -0.220 52.833 53.050 0.006 0.000 0.904 9 N CB 0.201 38.690 38.487 0.003 0.000 1.065 9 N HN 0.405 nan 8.380 nan 0.000 0.462 10 L N 0.389 121.615 121.223 0.004 0.000 2.256 10 L HA 0.426 4.766 4.340 0.000 0.000 0.261 10 L C 1.535 178.406 176.870 0.001 0.000 1.022 10 L CA -0.281 54.561 54.840 0.002 0.000 0.828 10 L CB 1.102 43.163 42.059 0.003 0.000 1.374 10 L HN 0.629 nan 8.230 nan 0.000 0.436 11 S N 0.199 115.899 115.700 0.000 0.000 2.636 11 S HA -0.319 4.151 4.470 0.000 0.000 0.344 11 S C 0.684 175.284 174.600 -0.001 0.000 1.333 11 S CA 2.655 60.855 58.200 -0.000 0.000 1.176 11 S CB -0.411 62.790 63.200 0.001 0.000 1.291 11 S HN 0.838 nan 8.310 nan 0.000 0.453 12 D N -0.466 119.934 120.400 0.001 0.000 2.342 12 D HA 0.201 4.841 4.640 0.000 0.000 0.221 12 D C 1.456 177.757 176.300 0.001 0.000 1.101 12 D CA 0.111 54.111 54.000 0.001 0.000 0.837 12 D CB 0.156 40.957 40.800 0.002 0.000 0.938 12 D HN 0.415 nan 8.370 nan 0.000 0.508 13 R N -0.461 120.039 120.500 0.000 0.000 2.446 13 R HA 0.224 4.564 4.340 0.000 0.000 0.254 13 R C -0.082 176.215 176.300 -0.005 0.000 0.918 13 R CA -0.085 56.015 56.100 -0.000 0.000 1.069 13 R CB 1.510 31.812 30.300 0.003 0.000 1.194 13 R HN -0.038 nan 8.270 nan 0.000 0.534 14 V N 1.740 121.650 119.914 -0.006 0.000 2.408 14 V HA 0.229 4.349 4.120 0.000 0.000 0.267 14 V C -0.157 175.930 176.094 -0.013 0.000 1.047 14 V CA 0.010 62.303 62.300 -0.011 0.000 0.937 14 V CB 1.279 33.097 31.823 -0.009 0.000 0.999 14 V HN 0.130 nan 8.190 nan 0.000 0.472 15 S N 5.105 120.794 115.700 -0.019 0.000 2.536 15 S HA 0.640 5.110 4.470 0.000 0.000 0.271 15 S C -1.001 173.583 174.600 -0.028 0.000 1.134 15 S CA -0.759 57.429 58.200 -0.019 0.000 0.897 15 S CB 1.954 65.144 63.200 -0.017 0.000 1.094 15 S HN 0.868 nan 8.310 nan 0.000 0.473 16 Q N 2.133 121.920 119.800 -0.021 0.000 2.377 16 Q HA 0.715 5.055 4.340 0.000 0.000 0.271 16 Q C -1.877 174.120 176.000 -0.005 0.000 1.077 16 Q CA -0.679 55.111 55.803 -0.023 0.000 0.820 16 Q CB 1.969 30.695 28.738 -0.018 0.000 1.347 16 Q HN 0.502 nan 8.270 nan 0.000 0.444 17 D N 1.459 121.864 120.400 0.008 0.000 2.575 17 D HA 0.310 4.950 4.640 0.000 0.000 0.250 17 D C -1.403 174.973 176.300 0.126 0.000 1.279 17 D CA -0.183 53.864 54.000 0.078 0.000 0.925 17 D CB 1.970 42.853 40.800 0.139 0.000 1.261 17 D HN 0.560 nan 8.370 nan 0.000 0.567 18 T N 2.256 116.859 114.554 0.080 0.000 2.806 18 T HA 0.637 4.987 4.350 0.000 0.000 0.290 18 T C 0.623 175.351 174.700 0.046 0.000 0.966 18 T CA -0.234 61.904 62.100 0.064 0.000 1.060 18 T CB 1.745 70.624 68.868 0.018 0.000 0.927 18 T HN 0.442 nan 8.240 nan 0.000 0.485 19 A N 2.942 125.782 122.820 0.032 0.000 2.083 19 A HA 0.756 5.076 4.320 0.000 0.000 0.209 19 A C 1.662 179.199 177.584 -0.078 0.000 1.969 19 A CA 0.626 52.606 52.037 -0.095 0.000 0.933 19 A CB -0.494 18.342 19.000 -0.274 0.000 1.304 19 A HN 0.814 nan 8.150 nan 0.000 0.621 20 G N -0.004 108.758 108.800 -0.064 0.000 2.472 20 G HA2 0.230 4.190 3.960 0.000 0.000 0.199 20 G HA3 0.230 4.190 3.960 0.000 0.000 0.199 20 G C 0.480 175.361 174.900 -0.033 0.000 1.547 20 G CA 0.796 45.863 45.100 -0.056 0.000 0.701 20 G HN 0.569 nan 8.290 nan 0.000 0.623 21 N N 0.545 119.224 118.700 -0.035 0.000 2.328 21 N HA 0.222 4.962 4.740 0.000 0.000 0.247 21 N C -0.557 174.940 175.510 -0.022 0.000 1.165 21 N CA -0.065 52.971 53.050 -0.023 0.000 0.873 21 N CB 0.851 39.325 38.487 -0.022 0.000 1.125 21 N HN 0.099 nan 8.380 nan 0.000 0.513 22 T N 0.214 114.760 114.554 -0.012 0.000 2.841 22 T HA 0.555 4.905 4.350 0.000 0.000 0.283 22 T C -1.455 173.282 174.700 0.062 0.000 1.000 22 T CA -0.604 61.508 62.100 0.020 0.000 0.977 22 T CB 2.075 70.951 68.868 0.012 0.000 0.979 22 T HN 0.015 nan 8.240 nan 0.000 0.446 23 V N 4.367 124.301 119.914 0.033 0.000 2.777 23 V HA 0.773 4.893 4.120 0.000 0.000 0.306 23 V C -0.479 175.569 176.094 -0.076 0.000 1.112 23 V CA -0.478 61.833 62.300 0.017 0.000 0.917 23 V CB 2.212 34.035 31.823 0.000 0.000 1.018 23 V HN 1.045 nan 8.190 nan 0.000 0.426 24 T N 3.345 117.810 114.554 -0.149 0.000 2.859 24 T HA 0.715 5.065 4.350 0.000 0.000 0.281 24 T C -0.521 174.094 174.700 -0.142 0.000 1.005 24 T CA -0.539 61.416 62.100 -0.242 0.000 1.025 24 T CB 1.202 69.771 68.868 -0.500 0.000 0.977 24 T HN 0.765 nan 8.240 nan 0.000 0.458 25 N N 0.868 119.496 118.700 -0.119 0.000 2.225 25 N HA 0.671 5.411 4.740 0.000 0.000 0.298 25 N C -1.146 174.317 175.510 -0.078 0.000 1.076 25 N CA -0.800 52.202 53.050 -0.079 0.000 0.792 25 N CB 2.439 40.892 38.487 -0.056 0.000 1.498 25 N HN 0.830 nan 8.380 nan 0.000 0.474 26 T N -0.522 113.997 114.554 -0.060 0.000 2.903 26 T HA 0.301 4.651 4.350 0.000 0.000 0.299 26 T C -0.858 173.823 174.700 -0.032 0.000 1.093 26 T CA -0.341 61.729 62.100 -0.050 0.000 1.002 26 T CB 1.482 70.318 68.868 -0.052 0.000 1.127 26 T HN 0.465 nan 8.240 nan 0.000 0.488 27 Q N 1.246 121.032 119.800 -0.023 0.000 2.159 27 Q HA 0.271 4.611 4.340 0.000 0.000 0.217 27 Q C -0.015 175.980 176.000 -0.007 0.000 0.818 27 Q CA -0.175 55.619 55.803 -0.014 0.000 1.008 27 Q CB 0.807 29.537 28.738 -0.013 0.000 1.148 27 Q HN 0.731 nan 8.270 nan 0.000 0.491 28 S N -1.781 113.915 115.700 -0.007 0.000 2.686 28 S HA 0.163 4.633 4.470 0.000 0.000 0.223 28 S C -0.176 174.426 174.600 0.004 0.000 0.885 28 S CA -0.560 57.641 58.200 0.001 0.000 1.115 28 S CB 0.903 64.106 63.200 0.006 0.000 1.459 28 S HN -0.021 nan 8.310 nan 0.000 0.444 29 T N 1.377 115.930 114.554 -0.001 0.000 2.788 29 T HA 0.473 4.823 4.350 0.000 0.000 0.287 29 T C 1.056 175.763 174.700 0.011 0.000 1.007 29 T CA 0.326 62.426 62.100 0.001 0.000 1.005 29 T CB 1.011 69.874 68.868 -0.009 0.000 1.012 29 T HN 0.913 nan 8.240 nan 0.000 0.530 30 V N -0.882 119.042 119.914 0.016 0.000 3.252 30 V HA 0.707 4.827 4.120 0.000 0.000 0.320 30 V C 0.577 176.681 176.094 0.016 0.000 1.459 30 V CA 0.407 62.722 62.300 0.024 0.000 1.095 30 V CB -0.564 31.285 31.823 0.044 0.000 0.997 30 V HN 1.335 nan 8.190 nan 0.000 0.469 31 G N 1.010 109.814 108.800 0.006 0.000 2.555 31 G HA2 -0.002 3.958 3.960 0.000 0.000 0.686 31 G HA3 -0.002 3.958 3.960 0.000 0.000 0.686 31 G C -0.691 174.204 174.900 -0.008 0.000 1.275 31 G CA -0.405 44.695 45.100 -0.000 0.000 0.871 31 G HN 0.793 nan 8.290 nan 0.000 0.603 32 R N 0.378 120.871 120.500 -0.013 0.000 2.229 32 R HA 0.576 4.916 4.340 0.000 0.000 0.332 32 R C 0.078 176.358 176.300 -0.033 0.000 0.989 32 R CA -0.920 55.167 56.100 -0.022 0.000 0.842 32 R CB 0.741 31.031 30.300 -0.017 0.000 1.119 32 R HN 0.631 nan 8.270 nan 0.000 0.456 33 L N 6.881 128.073 121.223 -0.050 0.000 2.315 33 L HA 0.283 4.623 4.340 0.000 0.000 0.283 33 L C -1.083 175.741 176.870 -0.078 0.000 1.089 33 L CA -0.113 54.685 54.840 -0.069 0.000 0.833 33 L CB 1.374 43.372 42.059 -0.102 0.000 1.170 33 L HN 0.493 nan 8.230 nan 0.000 0.442 34 V N 5.825 125.702 119.914 -0.062 0.000 2.334 34 V HA 0.371 4.491 4.120 0.000 0.000 0.267 34 V C 1.148 177.189 176.094 -0.088 0.000 1.040 34 V CA -0.682 61.578 62.300 -0.066 0.000 0.866 34 V CB 0.791 32.597 31.823 -0.029 0.000 1.019 34 V HN 0.928 nan 8.190 nan 0.000 0.468 35 G N 3.208 111.905 108.800 -0.173 0.000 2.432 35 G HA2 0.284 4.244 3.960 0.000 0.000 0.239 35 G HA3 0.284 4.244 3.960 0.000 0.000 0.239 35 G C 0.007 174.768 174.900 -0.232 0.000 1.291 35 G CA 0.115 45.022 45.100 -0.323 0.000 0.863 35 G HN 0.794 nan 8.290 nan 0.000 0.560 36 Y N -0.496 119.865 120.300 0.102 0.000 4.881 36 Y HA -0.277 4.273 4.550 0.000 0.000 0.241 36 Y C 2.130 178.072 175.900 0.071 0.000 0.985 36 Y CA 1.298 59.458 58.100 0.100 0.000 1.976 36 Y CB -1.677 36.864 38.460 0.135 0.000 1.528 36 Y HN 1.927 nan 8.280 nan 0.000 0.581 37 G N -0.250 108.638 108.800 0.148 0.000 2.225 37 G HA2 -0.146 3.814 3.960 0.000 0.000 0.267 37 G HA3 -0.146 3.814 3.960 0.000 0.000 0.267 37 G C 0.142 175.099 174.900 0.095 0.000 1.024 37 G CA 0.885 46.043 45.100 0.096 0.000 0.784 37 G HN 0.889 nan 8.290 nan 0.000 0.507 38 T N -1.946 112.674 114.554 0.111 0.000 2.883 38 T HA 0.661 5.011 4.350 0.000 0.000 0.301 38 T C -0.510 174.241 174.700 0.086 0.000 1.158 38 T CA -0.510 61.649 62.100 0.100 0.000 1.007 38 T CB 2.890 71.841 68.868 0.137 0.000 1.186 38 T HN 0.550 nan 8.240 nan 0.000 0.499 39 V N 0.924 120.877 119.914 0.066 0.000 2.881 39 V HA 0.367 4.487 4.120 0.000 0.000 0.316 39 V C -0.014 176.137 176.094 0.096 0.000 1.070 39 V CA -0.972 61.359 62.300 0.053 0.000 0.976 39 V CB 1.720 33.549 31.823 0.009 0.000 1.038 39 V HN 0.968 nan 8.190 nan 0.000 0.446 40 H N 2.977 122.033 119.070 -0.024 0.000 2.975 40 H HA 0.008 4.564 4.556 0.000 0.000 0.303 40 H C 0.372 175.675 175.328 -0.042 0.000 1.023 40 H CA -0.042 55.992 56.048 -0.024 0.000 1.473 40 H CB 1.007 30.713 29.762 -0.092 0.000 1.498 40 H HN 0.867 nan 8.280 nan 0.000 0.549 41 D N 3.639 123.822 120.400 -0.363 0.000 2.317 41 D HA -0.011 4.629 4.640 0.000 0.000 0.211 41 D C 1.590 177.539 176.300 -0.586 0.000 0.966 41 D CA 0.736 54.520 54.000 -0.361 0.000 0.876 41 D CB -0.063 40.634 40.800 -0.172 0.000 0.927 41 D HN 0.839 nan 8.370 nan 0.000 0.519 42 G N 0.223 108.318 108.800 -1.175 0.000 2.143 42 G HA2 -0.327 3.633 3.960 0.000 0.000 0.248 42 G HA3 -0.327 3.633 3.960 0.000 0.000 0.248 42 G C -0.050 174.703 174.900 -0.244 0.000 0.991 42 G CA 0.224 44.957 45.100 -0.611 0.000 0.689 42 G HN 0.547 nan 8.290 nan 0.000 0.522 43 E N 0.325 120.402 120.200 -0.206 0.000 2.366 43 E HA 0.247 4.597 4.350 0.000 0.000 0.266 43 E C 0.297 176.945 176.600 0.081 0.000 1.051 43 E CA -0.658 55.734 56.400 -0.013 0.000 0.884 43 E CB 0.297 29.977 29.700 -0.033 0.000 1.006 43 E HN 0.564 nan 8.360 nan 0.000 0.417 44 H N 2.970 121.993 119.070 -0.079 0.000 2.790 44 H HA 0.088 4.644 4.556 0.000 0.000 0.358 44 H C -1.780 173.509 175.328 -0.065 0.000 1.103 44 H CA -1.582 54.425 56.048 -0.069 0.000 1.426 44 H CB 0.435 30.171 29.762 -0.043 0.000 1.424 44 H HN 0.336 nan 8.280 nan 0.000 0.599 45 P HA 0.047 nan 4.420 nan 0.000 0.276 45 P C -0.139 177.186 177.300 0.041 0.000 1.235 45 P CA -0.242 62.848 63.100 -0.017 0.000 0.772 45 P CB 0.910 32.557 31.700 -0.088 0.000 0.871 46 A N 2.915 125.757 122.820 0.038 0.000 2.235 46 A HA -0.028 4.292 4.320 0.000 0.000 0.208 46 A C 1.713 179.320 177.584 0.039 0.000 1.172 46 A CA 1.062 53.124 52.037 0.043 0.000 0.786 46 A CB -0.853 18.169 19.000 0.036 0.000 0.804 46 A HN 0.591 nan 8.150 nan 0.000 0.479 47 S N -2.337 113.384 115.700 0.034 0.000 2.556 47 S HA 0.175 4.645 4.470 0.000 0.000 0.216 47 S C 0.300 174.925 174.600 0.042 0.000 0.970 47 S CA -0.239 57.983 58.200 0.036 0.000 0.912 47 S CB -0.708 62.511 63.200 0.032 0.000 0.790 47 S HN 0.364 nan 8.310 nan 0.000 0.504 48 C N 1.784 121.111 119.300 0.045 0.000 2.345 48 C HA 0.854 5.314 4.460 0.000 0.000 0.323 48 C C 1.623 176.655 174.990 0.071 0.000 1.276 48 C CA -0.416 58.637 59.018 0.057 0.000 1.543 48 C CB 0.664 28.430 27.740 0.043 0.000 2.211 48 C HN 0.603 nan 8.230 nan 0.000 0.493 49 A N 2.208 125.070 122.820 0.069 0.000 2.021 49 A HA 0.021 4.341 4.320 0.000 0.000 0.216 49 A C 0.946 178.575 177.584 0.076 0.000 1.163 49 A CA 0.849 52.925 52.037 0.065 0.000 0.676 49 A CB -0.235 18.797 19.000 0.054 0.000 0.818 49 A HN 0.934 nan 8.150 nan 0.000 0.453 50 D N 0.211 120.661 120.400 0.084 0.000 2.372 50 D HA 0.133 4.773 4.640 0.000 0.000 0.243 50 D C -0.534 175.835 176.300 0.114 0.000 1.121 50 D CA 0.134 54.188 54.000 0.091 0.000 0.898 50 D CB 0.407 41.263 40.800 0.093 0.000 1.202 50 D HN -0.030 nan 8.370 nan 0.000 0.428 51 T N 1.098 115.724 114.554 0.120 0.000 2.884 51 T HA 0.486 4.836 4.350 0.000 0.000 0.298 51 T C 0.289 175.062 174.700 0.122 0.000 0.998 51 T CA -0.336 61.870 62.100 0.177 0.000 1.124 51 T CB 0.883 69.839 68.868 0.147 0.000 0.931 51 T HN 0.592 nan 8.240 nan 0.000 0.531 52 A N 3.174 126.010 122.820 0.026 0.000 2.313 52 A HA 0.575 4.895 4.320 0.000 0.000 0.261 52 A C 0.402 177.973 177.584 -0.023 0.000 1.090 52 A CA -0.642 51.307 52.037 -0.148 0.000 0.807 52 A CB 0.335 18.979 19.000 -0.594 0.000 1.055 52 A HN 0.744 nan 8.150 nan 0.000 0.492 53 S N 0.729 116.437 115.700 0.014 0.000 2.442 53 S HA 0.547 5.017 4.470 0.000 0.000 0.297 53 S C -0.348 174.301 174.600 0.082 0.000 1.131 53 S CA -0.595 57.645 58.200 0.067 0.000 1.092 53 S CB 0.730 63.972 63.200 0.070 0.000 0.998 53 S HN 0.750 nan 8.310 nan 0.000 0.478 54 E N 0.812 121.051 120.200 0.066 0.000 2.449 54 E HA 0.552 4.902 4.350 0.000 0.000 0.278 54 E C -1.261 175.373 176.600 0.056 0.000 0.992 54 E CA -1.447 54.980 56.400 0.044 0.000 0.807 54 E CB 0.637 30.335 29.700 -0.003 0.000 1.350 54 E HN 0.275 nan 8.360 nan 0.000 0.462 55 K N 0.471 120.892 120.400 0.035 0.000 3.077 55 K HA -0.172 4.149 4.320 0.000 0.000 0.264 55 K C -0.697 175.927 176.600 0.039 0.000 1.008 55 K CA 0.506 56.808 56.287 0.025 0.000 0.740 55 K CB -1.587 30.923 32.500 0.016 0.000 1.273 55 K HN 0.447 nan 8.250 nan 0.000 0.477 56 I N 1.120 121.732 120.570 0.071 0.000 2.379 56 I HA -0.039 4.131 4.170 0.000 0.000 0.290 56 I C 1.957 178.106 176.117 0.052 0.000 1.063 56 I CA -0.206 61.132 61.300 0.064 0.000 1.351 56 I CB 0.656 38.707 38.000 0.085 0.000 1.410 56 I HN 0.252 nan 8.210 nan 0.000 0.505 57 L N 5.657 126.896 121.223 0.028 0.000 2.046 57 L HA -0.215 4.125 4.340 0.000 0.000 0.208 57 L C 2.548 179.430 176.870 0.020 0.000 1.077 57 L CA 1.658 56.505 54.840 0.011 0.000 0.747 57 L CB -0.115 41.944 42.059 0.001 0.000 0.896 57 L HN 0.848 nan 8.230 nan 0.000 0.432 58 A N -1.408 121.435 122.820 0.038 0.000 2.234 58 A HA -0.129 4.191 4.320 0.000 0.000 0.216 58 A C 2.043 179.696 177.584 0.115 0.000 1.167 58 A CA 1.421 53.492 52.037 0.057 0.000 0.698 58 A CB -0.327 18.707 19.000 0.056 0.000 0.779 58 A HN 0.350 nan 8.150 nan 0.000 0.475 59 V N -0.972 119.022 119.914 0.133 0.000 3.379 59 V HA 0.049 4.169 4.120 0.000 0.000 0.249 59 V C 0.630 176.809 176.094 0.142 0.000 1.184 59 V CA 0.473 62.921 62.300 0.246 0.000 1.106 59 V CB 0.053 32.050 31.823 0.291 0.000 0.826 59 V HN 0.556 nan 8.190 nan 0.000 0.465 60 E N 2.280 122.493 120.200 0.022 0.000 2.028 60 E HA 0.318 4.668 4.350 0.000 0.000 0.275 60 E C 0.133 176.630 176.600 -0.171 0.000 1.171 60 E CA -0.143 56.205 56.400 -0.087 0.000 1.186 60 E CB 0.117 29.767 29.700 -0.083 0.000 1.256 60 E HN 0.574 nan 8.360 nan 0.000 0.474 61 R N -0.139 120.213 120.500 -0.247 0.000 2.870 61 R HA 0.390 4.731 4.340 0.000 0.000 0.262 61 R C -1.116 174.888 176.300 -0.493 0.000 1.112 61 R CA -0.963 54.921 56.100 -0.359 0.000 0.976 61 R CB 0.816 30.922 30.300 -0.323 0.000 1.261 61 R HN 0.023 nan 8.270 nan 0.000 0.453 62 Y N 0.270 120.372 120.300 -0.330 0.000 2.320 62 Y HA 0.336 4.886 4.550 0.000 0.000 0.334 62 Y C -0.651 175.012 175.900 -0.396 0.000 1.055 62 Y CA -0.471 57.470 58.100 -0.265 0.000 1.143 62 Y CB 1.330 39.695 38.460 -0.159 0.000 1.193 62 Y HN 0.327 nan 8.280 nan 0.000 0.477 63 Y N 1.829 122.236 120.300 0.177 0.000 2.353 63 Y HA 0.340 4.890 4.550 0.000 0.000 0.340 63 Y C 0.099 176.074 175.900 0.125 0.000 0.972 63 Y CA -0.699 57.502 58.100 0.168 0.000 1.157 63 Y CB 1.226 39.801 38.460 0.192 0.000 1.157 63 Y HN 0.453 nan 8.280 nan 0.000 0.495 64 T N 6.020 120.684 114.554 0.182 0.000 2.770 64 T HA 0.611 4.961 4.350 0.000 0.000 0.283 64 T C -0.805 173.938 174.700 0.071 0.000 0.988 64 T CA -0.602 61.481 62.100 -0.028 0.000 0.957 64 T CB 0.175 69.005 68.868 -0.065 0.000 0.930 64 T HN 0.502 nan 8.240 nan 0.000 0.443 65 F N -0.040 119.922 119.950 0.019 0.000 2.715 65 F HA 0.777 5.304 4.527 0.000 0.000 0.318 65 F C -0.664 175.125 175.800 -0.019 0.000 1.141 65 F CA -1.713 56.290 58.000 0.006 0.000 0.950 65 F CB 1.490 40.498 39.000 0.013 0.000 1.374 65 F HN 0.348 nan 8.300 nan 0.000 0.477 66 K N 0.714 121.275 120.400 0.268 0.000 2.143 66 K HA 0.611 4.931 4.320 0.000 0.000 0.272 66 K C -0.584 176.116 176.600 0.166 0.000 1.001 66 K CA -0.612 55.745 56.287 0.116 0.000 0.915 66 K CB 1.888 34.441 32.500 0.088 0.000 1.047 66 K HN 0.644 nan 8.250 nan 0.000 0.458 67 V N 2.604 122.536 119.914 0.029 0.000 2.391 67 V HA 0.110 4.230 4.120 0.000 0.000 0.237 67 V C 0.831 176.887 176.094 -0.062 0.000 1.046 67 V CA 0.483 62.780 62.300 -0.006 0.000 1.053 67 V CB -0.456 31.305 31.823 -0.104 0.000 0.704 67 V HN 0.950 nan 8.190 nan 0.000 0.475 68 N N -1.524 117.144 118.700 -0.053 0.000 3.496 68 N HA 0.145 4.885 4.740 0.000 0.000 0.331 68 N C -2.166 173.418 175.510 0.124 0.000 1.532 68 N CA -0.450 52.582 53.050 -0.030 0.000 0.863 68 N CB 1.384 39.713 38.487 -0.263 0.000 1.927 68 N HN 0.165 nan 8.380 nan 0.000 0.529 69 D N 0.509 121.061 120.400 0.254 0.000 2.505 69 D HA 0.219 4.859 4.640 0.000 0.000 0.249 69 D C -1.067 175.591 176.300 0.596 0.000 1.082 69 D CA -0.168 54.037 54.000 0.342 0.000 0.839 69 D CB 1.639 42.580 40.800 0.236 0.000 1.317 69 D HN 0.291 nan 8.370 nan 0.000 0.497 70 W N 2.697 124.153 121.300 0.260 0.000 2.335 70 W HA 0.390 5.050 4.660 0.000 0.000 0.307 70 W C -0.641 175.910 176.519 0.053 0.000 1.117 70 W CA -0.410 57.027 57.345 0.153 0.000 1.228 70 W CB 1.116 30.647 29.460 0.118 0.000 1.240 70 W HN 0.085 nan 8.180 nan 0.000 0.468 71 T N 2.931 117.630 114.554 0.242 0.000 2.907 71 T HA 0.174 4.524 4.350 0.000 0.000 0.290 71 T C 0.896 175.554 174.700 -0.070 0.000 1.066 71 T CA -0.467 61.636 62.100 0.005 0.000 1.012 71 T CB 1.934 70.854 68.868 0.087 0.000 1.184 71 T HN 0.280 nan 8.240 nan 0.000 0.522 72 S N 0.134 115.820 115.700 -0.024 0.000 2.440 72 S HA -0.095 4.375 4.470 0.000 0.000 0.238 72 S C 1.828 176.414 174.600 -0.024 0.000 1.010 72 S CA 1.857 60.043 58.200 -0.022 0.000 0.972 72 S CB -0.292 62.922 63.200 0.022 0.000 0.774 72 S HN 0.756 nan 8.310 nan 0.000 0.501 73 T N 1.172 115.719 114.554 -0.011 0.000 3.043 73 T HA 0.108 4.458 4.350 0.000 0.000 0.263 73 T C 0.660 175.328 174.700 -0.053 0.000 1.094 73 T CA 0.330 62.418 62.100 -0.021 0.000 1.127 73 T CB -0.042 68.825 68.868 -0.001 0.000 0.905 73 T HN 0.341 nan 8.240 nan 0.000 0.490 74 Q N 1.691 121.435 119.800 -0.093 0.000 2.361 74 Q HA 0.297 4.637 4.340 0.000 0.000 0.276 74 Q C -0.127 175.802 176.000 -0.119 0.000 1.022 74 Q CA 0.687 56.361 55.803 -0.215 0.000 0.898 74 Q CB 0.544 28.996 28.738 -0.476 0.000 1.246 74 Q HN 0.180 nan 8.270 nan 0.000 0.410 75 K N 2.749 123.073 120.400 -0.127 0.000 2.168 75 K HA 0.476 4.796 4.320 0.000 0.000 0.239 75 K C -2.452 174.071 176.600 -0.127 0.000 0.999 75 K CA -2.035 54.202 56.287 -0.084 0.000 0.900 75 K CB 0.735 33.209 32.500 -0.043 0.000 1.111 75 K HN 0.335 nan 8.250 nan 0.000 0.452 76 P HA 0.039 nan 4.420 nan 0.000 0.265 76 P C -0.812 176.313 177.300 -0.293 0.000 1.193 76 P CA 0.312 63.215 63.100 -0.328 0.000 0.765 76 P CB 0.150 31.649 31.700 -0.336 0.000 0.823 77 F N -0.897 118.977 119.950 -0.127 0.000 2.840 77 F HA -0.216 4.311 4.527 0.000 0.000 0.310 77 F C 0.651 176.491 175.800 0.066 0.000 0.688 77 F CA 0.710 58.628 58.000 -0.137 0.000 1.286 77 F CB -2.357 36.113 39.000 -0.883 0.000 1.612 77 F HN 0.372 nan 8.300 nan 0.000 0.335 78 E N 0.503 120.785 120.200 0.136 0.000 2.331 78 E HA 0.478 4.828 4.350 0.000 0.000 0.272 78 E C -0.114 176.709 176.600 0.372 0.000 1.036 78 E CA -0.132 56.343 56.400 0.126 0.000 0.864 78 E CB 1.006 30.715 29.700 0.016 0.000 1.035 78 E HN 0.434 nan 8.360 nan 0.000 0.408 79 Y N -0.595 119.954 120.300 0.416 0.000 2.715 79 Y HA 0.719 5.269 4.550 0.000 0.000 0.331 79 Y C -0.968 174.974 175.900 0.070 0.000 1.197 79 Y CA -1.318 56.971 58.100 0.315 0.000 1.079 79 Y CB 1.209 39.757 38.460 0.148 0.000 1.298 79 Y HN 0.251 nan 8.280 nan 0.000 0.477 80 I N 2.014 122.624 120.570 0.067 0.000 2.533 80 I HA 0.499 4.669 4.170 0.000 0.000 0.290 80 I C -1.006 175.047 176.117 -0.106 0.000 1.056 80 I CA -0.904 60.293 61.300 -0.172 0.000 1.057 80 I CB 2.269 39.913 38.000 -0.594 0.000 1.240 80 I HN 0.606 nan 8.210 nan 0.000 0.423 81 R N 5.968 126.440 120.500 -0.047 0.000 2.532 81 R HA 0.681 5.021 4.340 0.000 0.000 0.295 81 R C -0.838 175.382 176.300 -0.133 0.000 0.968 81 R CA -0.429 55.586 56.100 -0.141 0.000 0.916 81 R CB 1.890 32.174 30.300 -0.026 0.000 1.124 81 R HN 0.517 nan 8.270 nan 0.000 0.463 82 I N 4.155 124.618 120.570 -0.178 0.000 2.502 82 I HA 0.291 4.461 4.170 0.000 0.000 0.276 82 I C -2.304 173.735 176.117 -0.131 0.000 1.057 82 I CA -2.342 58.882 61.300 -0.127 0.000 1.163 82 I CB 1.607 39.532 38.000 -0.125 0.000 1.288 82 I HN 0.259 nan 8.210 nan 0.000 0.479 83 P HA 0.232 nan 4.420 nan 0.000 0.271 83 P C -0.734 176.528 177.300 -0.063 0.000 1.216 83 P CA 0.104 63.185 63.100 -0.030 0.000 0.771 83 P CB 0.721 32.464 31.700 0.072 0.000 0.864 84 L N 5.844 126.993 121.223 -0.124 0.000 2.342 84 L HA 0.449 4.789 4.340 0.000 0.000 0.271 84 L C -1.383 175.572 176.870 0.142 0.000 1.008 84 L CA -2.007 52.688 54.840 -0.240 0.000 0.818 84 L CB 2.499 44.010 42.059 -0.913 0.000 1.296 84 L HN 0.263 nan 8.230 nan 0.000 0.427 85 P HA -0.055 nan 4.420 nan 0.000 0.245 85 P C 1.038 178.372 177.300 0.057 0.000 1.206 85 P CA 0.774 64.017 63.100 0.239 0.000 0.781 85 P CB 0.094 32.048 31.700 0.423 0.000 0.994 86 H N 0.211 119.335 119.070 0.089 0.000 2.325 86 H HA -0.116 4.440 4.556 0.000 0.000 0.293 86 H C 1.957 177.312 175.328 0.044 0.000 1.106 86 H CA 1.371 57.495 56.048 0.128 0.000 1.247 86 H CB -1.009 28.860 29.762 0.179 0.000 1.359 86 H HN -0.005 nan 8.280 nan 0.000 0.488 87 V N 0.917 120.871 119.914 0.067 0.000 2.453 87 V HA -0.208 3.912 4.120 0.000 0.000 0.252 87 V C 1.884 177.907 176.094 -0.118 0.000 1.068 87 V CA 1.306 63.565 62.300 -0.070 0.000 1.070 87 V CB -0.296 31.455 31.823 -0.120 0.000 0.664 87 V HN 0.148 nan 8.190 nan 0.000 0.461 88 L N -0.211 120.982 121.223 -0.050 0.000 2.700 88 L HA 0.191 4.531 4.340 0.000 0.000 0.234 88 L C 2.095 178.964 176.870 -0.002 0.000 1.156 88 L CA 1.278 56.099 54.840 -0.031 0.000 0.946 88 L CB -0.074 42.008 42.059 0.039 0.000 1.216 88 L HN 0.418 nan 8.230 nan 0.000 0.493 89 S N -2.428 113.236 115.700 -0.059 0.000 2.558 89 S HA 0.189 4.659 4.470 0.000 0.000 0.217 89 S C 1.165 175.719 174.600 -0.076 0.000 0.975 89 S CA 0.252 58.360 58.200 -0.152 0.000 0.912 89 S CB 0.068 63.190 63.200 -0.131 0.000 0.776 89 S HN 0.298 nan 8.310 nan 0.000 0.526 90 G N 0.779 109.549 108.800 -0.050 0.000 2.882 90 G HA2 0.318 4.278 3.960 0.000 0.000 0.164 90 G HA3 0.318 4.278 3.960 0.000 0.000 0.164 90 G C 0.407 175.282 174.900 -0.043 0.000 1.429 90 G CA -0.101 44.981 45.100 -0.031 0.000 1.059 90 G HN 0.297 nan 8.290 nan 0.000 0.581 91 E N -0.390 119.791 120.200 -0.030 0.000 2.158 91 E HA -0.093 4.257 4.350 0.000 0.000 0.191 91 E C 1.333 177.925 176.600 -0.013 0.000 0.982 91 E CA 0.733 57.124 56.400 -0.016 0.000 0.823 91 E CB 0.023 29.720 29.700 -0.005 0.000 0.766 91 E HN 0.302 nan 8.360 nan 0.000 0.468 92 D N -0.451 119.927 120.400 -0.037 0.000 2.378 92 D HA -0.043 4.597 4.640 0.000 0.000 0.227 92 D C 1.344 177.605 176.300 -0.064 0.000 1.012 92 D CA 0.556 54.548 54.000 -0.014 0.000 0.905 92 D CB -0.061 40.697 40.800 -0.070 0.000 0.895 92 D HN 0.256 nan 8.370 nan 0.000 0.532 93 G N -0.565 108.144 108.800 -0.150 0.000 3.042 93 G HA2 0.313 4.273 3.960 0.000 0.000 0.212 93 G HA3 0.313 4.273 3.960 0.000 0.000 0.212 93 G C 1.145 175.871 174.900 -0.290 0.000 1.166 93 G CA 0.344 45.230 45.100 -0.357 0.000 0.767 93 G HN 0.441 nan 8.290 nan 0.000 0.546 94 G N 0.061 108.854 108.800 -0.012 0.000 2.627 94 G HA2 -0.365 3.595 3.960 0.000 0.000 0.312 94 G HA3 -0.365 3.595 3.960 0.000 0.000 0.312 94 G C 1.216 176.175 174.900 0.099 0.000 1.299 94 G CA 0.793 45.982 45.100 0.148 0.000 0.989 94 G HN 0.620 nan 8.290 nan 0.000 0.547 95 V N 0.897 120.912 119.914 0.168 0.000 2.913 95 V HA 0.021 4.141 4.120 0.000 0.000 0.260 95 V C 2.250 178.379 176.094 0.059 0.000 1.098 95 V CA 2.448 64.798 62.300 0.084 0.000 1.121 95 V CB -0.787 31.086 31.823 0.085 0.000 0.714 95 V HN 0.558 nan 8.190 nan 0.000 0.487 96 F N 2.317 122.265 119.950 -0.002 0.000 2.051 96 F HA -0.030 4.497 4.527 0.000 0.000 0.296 96 F C 2.266 177.978 175.800 -0.147 0.000 1.122 96 F CA 1.851 59.825 58.000 -0.044 0.000 1.201 96 F CB -1.029 37.941 39.000 -0.050 0.000 0.978 96 F HN 0.154 nan 8.300 nan 0.000 0.472 97 G N -0.086 108.592 108.800 -0.204 0.000 2.491 97 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 97 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 97 G C 1.831 176.558 174.900 -0.288 0.000 1.180 97 G CA 1.289 46.204 45.100 -0.308 0.000 0.774 97 G HN 0.689 nan 8.290 nan 0.000 0.562 98 A N 0.002 122.715 122.820 -0.178 0.000 1.908 98 A HA -0.047 4.274 4.320 0.000 0.000 0.218 98 A C 2.548 180.014 177.584 -0.198 0.000 1.181 98 A CA 2.609 54.564 52.037 -0.136 0.000 0.627 98 A CB -0.944 18.008 19.000 -0.080 0.000 0.818 98 A HN 0.334 nan 8.150 nan 0.000 0.445 99 T N -0.166 114.198 114.554 -0.317 0.000 2.812 99 T HA -0.076 4.275 4.350 0.000 0.000 0.264 99 T C 1.834 176.264 174.700 -0.451 0.000 1.042 99 T CA 1.299 63.130 62.100 -0.449 0.000 1.140 99 T CB -0.342 68.055 68.868 -0.784 0.000 0.870 99 T HN 0.302 nan 8.240 nan 0.000 0.445 100 L N 1.426 122.281 121.223 -0.612 0.000 2.012 100 L HA -0.025 4.315 4.340 0.000 0.000 0.210 100 L C 2.393 179.148 176.870 -0.191 0.000 1.073 100 L CA 1.761 56.259 54.840 -0.569 0.000 0.748 100 L CB -0.405 40.997 42.059 -1.095 0.000 0.891 100 L HN 0.045 nan 8.230 nan 0.000 0.431 101 R N -0.820 119.605 120.500 -0.125 0.000 2.241 101 R HA -0.042 4.298 4.340 0.000 0.000 0.224 101 R C 1.555 177.929 176.300 0.123 0.000 1.101 101 R CA 0.965 57.154 56.100 0.147 0.000 0.995 101 R CB -0.107 30.239 30.300 0.078 0.000 0.870 101 R HN 0.443 nan 8.270 nan 0.000 0.463 102 R N -0.784 119.727 120.500 0.018 0.000 2.393 102 R HA 0.136 4.476 4.340 0.000 0.000 0.244 102 R C -0.363 175.798 176.300 -0.231 0.000 0.920 102 R CA 0.035 56.076 56.100 -0.100 0.000 1.076 102 R CB 0.433 30.622 30.300 -0.185 0.000 1.119 102 R HN 0.205 nan 8.270 nan 0.000 0.524 103 H N -1.550 117.577 119.070 0.095 0.000 2.569 103 H HA 0.074 4.630 4.556 0.000 0.000 0.357 103 H C -0.014 175.536 175.328 0.370 0.000 1.153 103 H CA -0.729 55.431 56.048 0.187 0.000 1.193 103 H CB 1.258 31.142 29.762 0.204 0.000 1.602 103 H HN -0.131 nan 8.280 nan 0.000 0.523 104 Y N 1.992 122.446 120.300 0.257 0.000 2.220 104 Y HA 0.137 4.687 4.550 0.000 0.000 0.291 104 Y C -0.387 175.666 175.900 0.256 0.000 1.129 104 Y CA 1.233 59.435 58.100 0.170 0.000 1.161 104 Y CB 0.095 38.605 38.460 0.083 0.000 0.997 104 Y HN 0.388 nan 8.280 nan 0.000 0.522 105 L N 0.697 122.017 121.223 0.162 0.000 2.362 105 L HA 0.598 4.939 4.340 0.000 0.000 0.271 105 L C -1.144 175.792 176.870 0.111 0.000 1.002 105 L CA -1.019 53.837 54.840 0.027 0.000 0.818 105 L CB 2.373 44.309 42.059 -0.206 0.000 1.298 105 L HN -0.256 nan 8.230 nan 0.000 0.420 106 V N 2.858 122.803 119.914 0.052 0.000 2.841 106 V HA 0.504 4.624 4.120 0.000 0.000 0.310 106 V C -1.206 174.758 176.094 -0.218 0.000 1.090 106 V CA -0.515 61.667 62.300 -0.197 0.000 0.930 106 V CB 2.386 34.052 31.823 -0.261 0.000 1.014 106 V HN 0.801 nan 8.190 nan 0.000 0.425 107 K N 3.869 124.022 120.400 -0.413 0.000 2.535 107 K HA 0.686 5.006 4.320 0.000 0.000 0.253 107 K C -1.143 175.103 176.600 -0.590 0.000 0.953 107 K CA -0.177 55.780 56.287 -0.550 0.000 0.863 107 K CB 1.681 33.784 32.500 -0.661 0.000 1.111 107 K HN 0.842 nan 8.250 nan 0.000 0.431 108 T N 1.502 115.719 114.554 -0.562 0.000 2.843 108 T HA 0.674 5.024 4.350 0.000 0.000 0.302 108 T C -0.793 173.421 174.700 -0.810 0.000 1.232 108 T CA -0.510 61.129 62.100 -0.770 0.000 1.009 108 T CB 1.488 69.902 68.868 -0.756 0.000 1.254 108 T HN 0.664 nan 8.240 nan 0.000 0.504 109 G N 0.046 108.388 108.800 -0.763 0.000 2.597 109 G HA2 0.690 4.650 3.960 0.000 0.000 0.317 109 G HA3 0.690 4.650 3.960 0.000 0.000 0.317 109 G C -1.919 172.489 174.900 -0.820 0.000 1.230 109 G CA -0.815 43.971 45.100 -0.524 0.000 0.996 109 G HN 0.650 nan 8.290 nan 0.000 0.490 110 W N -1.049 120.077 121.300 -0.290 0.000 2.915 110 W HA 0.684 5.344 4.660 0.000 0.000 0.337 110 W C 0.057 176.417 176.519 -0.266 0.000 1.102 110 W CA -0.909 56.254 57.345 -0.304 0.000 1.224 110 W CB 2.386 31.616 29.460 -0.384 0.000 1.416 110 W HN 0.482 nan 8.180 nan 0.000 0.503 111 R N 2.150 122.682 120.500 0.054 0.000 2.473 111 R HA 0.708 5.048 4.340 0.000 0.000 0.303 111 R C -1.835 174.525 176.300 0.100 0.000 1.002 111 R CA -0.346 55.761 56.100 0.012 0.000 0.884 111 R CB 1.263 31.537 30.300 -0.044 0.000 1.173 111 R HN 0.424 nan 8.270 nan 0.000 0.464 112 V N 3.545 123.489 119.914 0.051 0.000 2.815 112 V HA 0.487 4.607 4.120 0.000 0.000 0.314 112 V C -0.677 175.411 176.094 -0.009 0.000 1.064 112 V CA -0.753 61.562 62.300 0.024 0.000 0.952 112 V CB 2.000 33.769 31.823 -0.090 0.000 1.020 112 V HN 0.732 nan 8.190 nan 0.000 0.439 113 Q N 1.860 121.616 119.800 -0.073 0.000 2.275 113 Q HA 0.636 4.976 4.340 0.000 0.000 0.266 113 Q C -1.660 174.245 176.000 -0.158 0.000 1.002 113 Q CA -0.371 55.354 55.803 -0.130 0.000 0.761 113 Q CB 2.255 30.867 28.738 -0.210 0.000 1.255 113 Q HN 0.749 nan 8.270 nan 0.000 0.446 114 V N 2.663 122.497 119.914 -0.134 0.000 2.581 114 V HA 0.641 4.761 4.120 0.000 0.000 0.303 114 V C -1.407 174.625 176.094 -0.103 0.000 1.041 114 V CA -0.204 62.010 62.300 -0.143 0.000 0.907 114 V CB 1.943 33.676 31.823 -0.151 0.000 0.994 114 V HN 0.874 nan 8.190 nan 0.000 0.442 115 Q N 4.224 123.964 119.800 -0.100 0.000 2.342 115 Q HA 0.797 5.137 4.340 0.000 0.000 0.267 115 Q C -1.111 174.879 176.000 -0.017 0.000 1.038 115 Q CA -0.312 55.453 55.803 -0.063 0.000 0.832 115 Q CB 2.086 30.770 28.738 -0.089 0.000 1.323 115 Q HN 0.983 nan 8.270 nan 0.000 0.448 116 C N 3.296 122.605 119.300 0.015 0.000 3.018 116 C HA 0.432 4.892 4.460 0.000 0.000 0.413 116 C C -1.850 173.170 174.990 0.049 0.000 1.015 116 C CA -0.696 58.360 59.018 0.063 0.000 1.233 116 C CB 0.312 28.139 27.740 0.144 0.000 1.630 116 C HN 0.992 nan 8.230 nan 0.000 0.532 117 N N 4.099 122.803 118.700 0.007 0.000 2.443 117 N HA 0.853 5.593 4.740 0.000 0.000 0.293 117 N C 0.037 175.480 175.510 -0.111 0.000 1.159 117 N CA -0.066 52.965 53.050 -0.031 0.000 0.904 117 N CB 2.251 40.712 38.487 -0.043 0.000 1.214 117 N HN 0.880 nan 8.380 nan 0.000 0.513 118 A N 0.491 123.211 122.820 -0.167 0.000 3.077 118 A HA 0.772 5.092 4.320 0.000 0.000 0.179 118 A C -0.567 176.871 177.584 -0.243 0.000 0.929 118 A CA 0.301 52.080 52.037 -0.431 0.000 1.294 118 A CB 0.029 18.700 19.000 -0.548 0.000 1.984 118 A HN 0.949 nan 8.150 nan 0.000 0.732 119 S N -2.025 113.637 115.700 -0.064 0.000 2.661 119 S HA 0.333 4.803 4.470 0.000 0.000 0.268 119 S C -0.332 174.410 174.600 0.236 0.000 1.162 119 S CA 0.154 58.450 58.200 0.159 0.000 0.817 119 S CB 0.543 63.922 63.200 0.298 0.000 1.141 119 S HN 0.619 nan 8.310 nan 0.000 0.477 120 Q N -0.278 119.676 119.800 0.257 0.000 2.515 120 Q HA 0.116 4.456 4.340 0.000 0.000 0.212 120 Q C -0.054 175.955 176.000 0.015 0.000 0.970 120 Q CA 0.927 56.794 55.803 0.106 0.000 0.941 120 Q CB -0.531 28.210 28.738 0.004 0.000 0.998 120 Q HN 0.700 nan 8.270 nan 0.000 0.518 121 F N -0.255 119.756 119.950 0.101 0.000 2.664 121 F HA 0.226 4.753 4.527 0.000 0.000 0.303 121 F C 0.268 176.057 175.800 -0.019 0.000 1.092 121 F CA -0.359 57.658 58.000 0.028 0.000 1.305 121 F CB 0.249 39.242 39.000 -0.011 0.000 1.054 121 F HN 0.024 nan 8.300 nan 0.000 0.565 122 H N -0.182 118.968 119.070 0.135 0.000 2.502 122 H HA 0.728 5.284 4.556 0.000 0.000 0.338 122 H C -0.279 175.067 175.328 0.030 0.000 1.155 122 H CA -0.745 55.353 56.048 0.085 0.000 1.237 122 H CB 1.364 31.128 29.762 0.003 0.000 1.534 122 H HN 0.027 nan 8.280 nan 0.000 0.523 123 A N 1.377 124.274 122.820 0.128 0.000 2.371 123 A HA 0.812 5.132 4.320 0.000 0.000 0.311 123 A C -0.229 177.391 177.584 0.060 0.000 1.068 123 A CA 0.026 52.105 52.037 0.069 0.000 0.744 123 A CB 1.188 20.203 19.000 0.025 0.000 1.239 123 A HN 0.987 nan 8.150 nan 0.000 0.435 124 G N -0.589 108.280 108.800 0.116 0.000 2.350 124 G HA2 0.561 4.521 3.960 0.000 0.000 0.304 124 G HA3 0.561 4.521 3.960 0.000 0.000 0.304 124 G C -1.054 174.076 174.900 0.383 0.000 1.421 124 G CA 0.245 45.490 45.100 0.241 0.000 0.934 124 G HN 1.715 nan 8.290 nan 0.000 0.632 125 S N -0.999 114.980 115.700 0.464 0.000 2.535 125 S HA 0.742 5.212 4.470 0.000 0.000 0.272 125 S C -0.693 173.982 174.600 0.125 0.000 1.149 125 S CA -0.676 57.715 58.200 0.319 0.000 0.888 125 S CB 1.066 64.390 63.200 0.206 0.000 1.110 125 S HN 0.763 nan 8.310 nan 0.000 0.463 126 L N 2.992 124.221 121.223 0.011 0.000 2.332 126 L HA 0.714 5.054 4.340 0.000 0.000 0.269 126 L C -0.878 176.021 176.870 0.048 0.000 1.016 126 L CA -1.127 53.626 54.840 -0.145 0.000 0.809 126 L CB 1.490 43.383 42.059 -0.277 0.000 1.280 126 L HN 0.558 nan 8.230 nan 0.000 0.447 127 L N 1.845 123.059 121.223 -0.015 0.000 2.343 127 L HA 0.553 4.893 4.340 0.000 0.000 0.278 127 L C -0.927 175.911 176.870 -0.053 0.000 0.996 127 L CA -0.262 54.525 54.840 -0.090 0.000 0.831 127 L CB 1.676 43.724 42.059 -0.017 0.000 1.232 127 L HN 0.200 nan 8.230 nan 0.000 0.413 128 V N 6.671 126.542 119.914 -0.071 0.000 2.384 128 V HA 0.599 4.719 4.120 0.000 0.000 0.287 128 V C -0.314 175.771 176.094 -0.016 0.000 1.020 128 V CA -0.361 61.871 62.300 -0.114 0.000 0.850 128 V CB 0.966 32.719 31.823 -0.117 0.000 0.987 128 V HN 0.693 nan 8.190 nan 0.000 0.436 129 F N 2.651 122.461 119.950 -0.232 0.000 2.650 129 F HA 0.853 5.380 4.527 0.000 0.000 0.320 129 F C -0.815 174.828 175.800 -0.261 0.000 1.091 129 F CA -1.431 56.463 58.000 -0.176 0.000 0.962 129 F CB 2.164 41.097 39.000 -0.112 0.000 1.363 129 F HN 0.358 nan 8.300 nan 0.000 0.482 130 M N 2.289 121.925 119.600 0.059 0.000 2.321 130 M HA 0.788 5.268 4.480 0.000 0.000 0.315 130 M C -1.475 174.990 176.300 0.274 0.000 1.052 130 M CA -0.729 54.549 55.300 -0.037 0.000 0.936 130 M CB 2.070 34.553 32.600 -0.195 0.000 1.639 130 M HN 1.004 nan 8.290 nan 0.000 0.433 131 A N 5.684 128.623 122.820 0.198 0.000 2.398 131 A HA 0.897 5.217 4.320 0.000 0.000 0.301 131 A C -2.939 174.585 177.584 -0.100 0.000 1.041 131 A CA -1.396 50.623 52.037 -0.028 0.000 0.711 131 A CB 1.427 19.938 19.000 -0.816 0.000 1.240 131 A HN 0.470 nan 8.150 nan 0.000 0.420 132 P HA 0.273 nan 4.420 nan 0.000 0.280 132 P C -0.495 176.658 177.300 -0.244 0.000 1.244 132 P CA 0.498 63.117 63.100 -0.802 0.000 0.784 132 P CB 0.882 31.973 31.700 -1.015 0.000 0.913 133 E N -0.613 119.471 120.200 -0.194 0.000 2.586 133 E HA -0.273 4.077 4.350 0.000 0.000 0.259 133 E C -0.417 176.205 176.600 0.036 0.000 1.107 133 E CA 0.800 57.188 56.400 -0.020 0.000 0.754 133 E CB -2.514 27.187 29.700 0.002 0.000 1.335 133 E HN 0.614 nan 8.360 nan 0.000 0.411 134 Y N 1.833 122.082 120.300 -0.084 0.000 2.411 134 Y HA 0.202 4.752 4.550 0.000 0.000 0.333 134 Y C -1.660 174.231 175.900 -0.015 0.000 1.186 134 Y CA -1.605 56.458 58.100 -0.061 0.000 1.381 134 Y CB 0.771 39.139 38.460 -0.154 0.000 1.273 134 Y HN -0.123 nan 8.280 nan 0.000 0.546 135 P HA 0.095 nan 4.420 nan 0.000 0.276 135 P C -0.729 176.596 177.300 0.043 0.000 1.264 135 P CA -0.124 62.913 63.100 -0.105 0.000 0.769 135 P CB 0.830 32.420 31.700 -0.183 0.000 0.840 136 T N 1.465 116.098 114.554 0.132 0.000 2.844 136 T HA 0.445 4.795 4.350 0.000 0.000 0.274 136 T C 0.282 175.037 174.700 0.092 0.000 0.991 136 T CA -0.960 61.234 62.100 0.156 0.000 0.983 136 T CB 0.343 69.334 68.868 0.206 0.000 1.310 136 T HN 0.026 nan 8.240 nan 0.000 0.596 137 L N 1.714 122.974 121.223 0.063 0.000 2.467 137 L HA 0.247 4.587 4.340 0.000 0.000 0.270 137 L C 1.577 178.344 176.870 -0.173 0.000 1.205 137 L CA 0.288 55.115 54.840 -0.022 0.000 0.828 137 L CB 0.035 42.086 42.059 -0.013 0.000 1.101 137 L HN 0.850 nan 8.230 nan 0.000 0.479 138 D N 1.456 121.715 120.400 -0.235 0.000 2.172 138 D HA -0.181 4.459 4.640 0.000 0.000 0.196 138 D C 1.660 177.477 176.300 -0.804 0.000 0.999 138 D CA 1.253 55.008 54.000 -0.408 0.000 0.856 138 D CB 0.322 40.980 40.800 -0.236 0.000 0.934 138 D HN 0.273 nan 8.370 nan 0.000 0.453 139 V N -0.451 119.135 119.914 -0.548 0.000 3.596 139 V HA 0.143 4.263 4.120 0.000 0.000 0.289 139 V C -0.172 175.752 176.094 -0.283 0.000 1.336 139 V CA 0.069 62.117 62.300 -0.421 0.000 1.137 139 V CB -1.070 30.641 31.823 -0.186 0.000 0.966 139 V HN 0.324 nan 8.190 nan 0.000 0.428 140 F N -0.136 119.762 119.950 -0.086 0.000 3.027 140 F HA -0.244 4.283 4.527 0.000 0.000 0.276 140 F C 0.622 176.397 175.800 -0.043 0.000 0.967 140 F CA 0.151 58.072 58.000 -0.132 0.000 0.929 140 F CB -1.678 37.066 39.000 -0.427 0.000 0.873 140 F HN 0.346 nan 8.300 nan 0.000 0.787 141 A N 0.715 123.588 122.820 0.088 0.000 2.322 141 A HA 0.810 5.130 4.320 0.000 0.000 0.327 141 A C 0.051 177.647 177.584 0.022 0.000 1.134 141 A CA -0.838 51.231 52.037 0.054 0.000 0.831 141 A CB 1.199 20.210 19.000 0.019 0.000 1.288 141 A HN 0.367 nan 8.150 nan 0.000 0.472 142 M N 1.417 121.007 119.600 -0.017 0.000 2.245 142 M HA 0.070 4.551 4.480 0.000 0.000 0.344 142 M C -0.648 175.627 176.300 -0.042 0.000 1.170 142 M CA -0.068 55.206 55.300 -0.043 0.000 1.135 142 M CB 0.113 32.668 32.600 -0.074 0.000 1.574 142 M HN 0.663 nan 8.290 nan 0.000 0.452 143 D N 3.537 123.909 120.400 -0.046 0.000 2.414 143 D HA -0.024 4.616 4.640 0.000 0.000 0.242 143 D C 0.468 176.708 176.300 -0.101 0.000 1.129 143 D CA 0.273 54.243 54.000 -0.049 0.000 0.885 143 D CB 0.580 41.357 40.800 -0.038 0.000 1.198 143 D HN 0.709 nan 8.370 nan 0.000 0.437 144 N N 0.977 119.630 118.700 -0.079 0.000 2.250 144 N HA -0.086 4.654 4.740 0.000 0.000 0.181 144 N C -0.124 175.332 175.510 -0.090 0.000 1.017 144 N CA 0.551 53.557 53.050 -0.073 0.000 0.866 144 N CB 0.491 38.956 38.487 -0.036 0.000 0.985 144 N HN 0.383 nan 8.380 nan 0.000 0.429 145 R N -1.527 118.912 120.500 -0.101 0.000 2.764 145 R HA 0.286 4.626 4.340 0.000 0.000 0.270 145 R C -1.721 174.517 176.300 -0.103 0.000 1.014 145 R CA -0.869 55.187 56.100 -0.074 0.000 0.904 145 R CB 0.243 30.558 30.300 0.026 0.000 1.236 145 R HN -0.024 nan 8.270 nan 0.000 0.466 146 W N 1.414 122.670 121.300 -0.075 0.000 2.181 146 W HA 0.401 5.061 4.660 0.000 0.000 0.335 146 W C 0.135 176.529 176.519 -0.208 0.000 1.310 146 W CA 0.641 57.898 57.345 -0.146 0.000 1.226 146 W CB 0.932 30.338 29.460 -0.090 0.000 1.155 146 W HN 0.684 nan 8.180 nan 0.000 0.565 147 S N 0.921 116.520 115.700 -0.168 0.000 2.607 147 S HA 0.452 4.922 4.470 0.000 0.000 0.273 147 S C -0.402 173.939 174.600 -0.431 0.000 1.148 147 S CA -1.269 56.781 58.200 -0.249 0.000 0.833 147 S CB 2.291 65.346 63.200 -0.243 0.000 1.130 147 S HN 0.569 nan 8.310 nan 0.000 0.470 148 K N -0.106 120.212 120.400 -0.138 0.000 2.506 148 K HA 0.185 4.505 4.320 0.000 0.000 0.204 148 K C -0.988 175.717 176.600 0.175 0.000 1.045 148 K CA -0.235 56.066 56.287 0.024 0.000 1.074 148 K CB 0.162 32.677 32.500 0.025 0.000 0.842 148 K HN 0.610 nan 8.250 nan 0.000 0.514 149 D N 1.980 122.465 120.400 0.142 0.000 2.520 149 D HA -0.058 4.582 4.640 0.000 0.000 0.243 149 D C 0.088 176.585 176.300 0.329 0.000 1.160 149 D CA 1.048 55.177 54.000 0.214 0.000 0.877 149 D CB 0.104 41.011 40.800 0.179 0.000 1.150 149 D HN 0.257 nan 8.370 nan 0.000 0.494 150 N N 0.271 119.113 118.700 0.237 0.000 2.741 150 N HA -0.207 4.533 4.740 0.000 0.000 0.250 150 N C -0.807 174.854 175.510 0.251 0.000 1.115 150 N CA 0.204 53.383 53.050 0.216 0.000 0.724 150 N CB -1.009 37.587 38.487 0.182 0.000 1.090 150 N HN 0.381 nan 8.380 nan 0.000 0.558 151 L N 0.463 121.864 121.223 0.298 0.000 2.309 151 L HA 0.464 4.804 4.340 0.000 0.000 0.282 151 L C -1.097 175.967 176.870 0.322 0.000 1.036 151 L CA -1.355 53.700 54.840 0.358 0.000 0.806 151 L CB 1.166 43.478 42.059 0.422 0.000 1.220 151 L HN -0.055 nan 8.230 nan 0.000 0.429 152 P HA 0.132 nan 4.420 nan 0.000 0.282 152 P C 0.190 177.552 177.300 0.104 0.000 1.327 152 P CA 0.089 63.271 63.100 0.137 0.000 0.949 152 P CB 0.586 32.222 31.700 -0.107 0.000 1.445 153 N N 0.684 119.461 118.700 0.129 0.000 2.322 153 N HA 0.194 4.934 4.740 0.000 0.000 0.194 153 N C 1.137 176.790 175.510 0.239 0.000 1.126 153 N CA 1.120 54.263 53.050 0.154 0.000 0.845 153 N CB 0.371 38.943 38.487 0.142 0.000 0.976 153 N HN 0.234 nan 8.380 nan 0.000 0.475 154 G N -0.081 108.846 108.800 0.211 0.000 2.728 154 G HA2 -0.217 3.743 3.960 0.000 0.000 0.294 154 G HA3 -0.217 3.743 3.960 0.000 0.000 0.294 154 G C -0.798 174.192 174.900 0.151 0.000 1.342 154 G CA -0.703 44.510 45.100 0.188 0.000 0.866 154 G HN 0.114 nan 8.290 nan 0.000 0.534 155 T N 2.033 116.658 114.554 0.118 0.000 2.781 155 T HA 0.582 4.932 4.350 0.000 0.000 0.305 155 T C 0.786 175.531 174.700 0.075 0.000 1.001 155 T CA -0.206 61.949 62.100 0.092 0.000 0.950 155 T CB 0.524 69.436 68.868 0.073 0.000 0.955 155 T HN 0.789 nan 8.240 nan 0.000 0.471 156 R N 1.629 122.171 120.500 0.069 0.000 2.782 156 R HA 0.557 4.897 4.340 0.000 0.000 0.258 156 R C -0.521 175.799 176.300 0.032 0.000 1.055 156 R CA -0.740 55.387 56.100 0.045 0.000 1.065 156 R CB 0.194 30.514 30.300 0.033 0.000 1.172 156 R HN 0.279 nan 8.270 nan 0.000 0.510 157 T N 2.330 116.895 114.554 0.019 0.000 2.946 157 T HA -0.080 4.270 4.350 0.000 0.000 0.311 157 T C 1.182 175.891 174.700 0.014 0.000 1.063 157 T CA -0.025 62.083 62.100 0.013 0.000 1.139 157 T CB 0.771 69.641 68.868 0.004 0.000 0.994 157 T HN 0.562 nan 8.240 nan 0.000 0.547 158 Q N 2.413 122.222 119.800 0.015 0.000 2.084 158 Q HA -0.187 4.153 4.340 0.000 0.000 0.215 158 Q C 2.375 178.382 176.000 0.012 0.000 1.020 158 Q CA 2.756 58.568 55.803 0.015 0.000 0.887 158 Q CB -1.059 27.686 28.738 0.012 0.000 0.975 158 Q HN 0.901 nan 8.270 nan 0.000 0.413 159 T N -0.620 113.939 114.554 0.007 0.000 2.942 159 T HA -0.059 4.291 4.350 0.000 0.000 0.265 159 T C 0.934 175.634 174.700 0.001 0.000 1.062 159 T CA 0.562 62.665 62.100 0.004 0.000 1.139 159 T CB -0.394 68.475 68.868 0.001 0.000 0.883 159 T HN 0.409 nan 8.240 nan 0.000 0.468 160 N N 1.615 120.314 118.700 -0.001 0.000 2.598 160 N HA 0.025 4.765 4.740 0.000 0.000 0.300 160 N C 1.270 176.780 175.510 -0.000 0.000 1.224 160 N CA -0.388 52.658 53.050 -0.007 0.000 1.125 160 N CB 0.166 38.645 38.487 -0.013 0.000 1.468 160 N HN -0.005 nan 8.380 nan 0.000 0.504 161 R N 1.469 121.970 120.500 0.000 0.000 2.075 161 R HA 0.011 4.351 4.340 0.000 0.000 0.232 161 R C 1.069 177.372 176.300 0.004 0.000 1.126 161 R CA 1.470 57.573 56.100 0.005 0.000 0.963 161 R CB 0.181 30.483 30.300 0.004 0.000 0.858 161 R HN 0.359 nan 8.270 nan 0.000 0.435 162 K N -0.621 119.776 120.400 -0.005 0.000 2.358 162 K HA 0.303 4.623 4.320 0.000 0.000 0.200 162 K C 0.356 176.945 176.600 -0.019 0.000 1.030 162 K CA 0.383 56.666 56.287 -0.007 0.000 1.097 162 K CB 0.312 32.807 32.500 -0.009 0.000 0.862 162 K HN 0.149 nan 8.250 nan 0.000 0.534 163 G N 3.416 112.199 108.800 -0.029 0.000 2.305 163 G HA2 0.096 4.056 3.960 0.000 0.000 0.243 163 G HA3 0.096 4.056 3.960 0.000 0.000 0.243 163 G C -1.667 173.198 174.900 -0.058 0.000 1.288 163 G CA -0.672 44.388 45.100 -0.066 0.000 0.901 163 G HN -0.035 nan 8.290 nan 0.000 0.516 164 P HA 0.043 nan 4.420 nan 0.000 0.216 164 P C 0.085 177.471 177.300 0.144 0.000 1.153 164 P CA 1.084 64.180 63.100 -0.007 0.000 0.848 164 P CB 0.010 31.672 31.700 -0.063 0.000 0.787 165 F N -4.919 115.031 119.950 0.000 0.000 2.900 165 F HA 0.717 5.244 4.527 0.000 0.000 0.321 165 F C -1.847 173.987 175.800 0.056 0.000 1.160 165 F CA -1.848 56.164 58.000 0.020 0.000 0.890 165 F CB 0.187 39.173 39.000 -0.023 0.000 1.334 165 F HN -0.173 nan 8.300 nan 0.000 0.459 166 A N 1.141 124.180 122.820 0.364 0.000 2.350 166 A HA 0.725 5.045 4.320 0.000 0.000 0.318 166 A C 0.311 178.142 177.584 0.412 0.000 1.132 166 A CA -0.961 51.219 52.037 0.238 0.000 0.811 166 A CB 1.149 20.233 19.000 0.140 0.000 1.313 166 A HN 0.853 nan 8.150 nan 0.000 0.454 167 M N 1.207 120.950 119.600 0.238 0.000 2.700 167 M HA -0.031 4.449 4.480 0.000 0.000 0.249 167 M C 0.449 176.727 176.300 -0.038 0.000 1.082 167 M CA 0.893 56.288 55.300 0.158 0.000 1.077 167 M CB -1.196 31.459 32.600 0.092 0.000 1.477 167 M HN 0.780 nan 8.290 nan 0.000 0.529 168 D N -0.484 119.925 120.400 0.015 0.000 2.491 168 D HA 0.013 4.653 4.640 0.000 0.000 0.228 168 D C 0.152 176.423 176.300 -0.048 0.000 1.183 168 D CA -0.360 53.599 54.000 -0.067 0.000 0.827 168 D CB -1.118 39.670 40.800 -0.020 0.000 0.989 168 D HN 0.438 nan 8.370 nan 0.000 0.494 169 H N -0.905 118.200 119.070 0.058 0.000 2.771 169 H HA 0.441 4.997 4.556 0.000 0.000 0.364 169 H C -0.206 175.128 175.328 0.010 0.000 1.133 169 H CA -0.124 55.943 56.048 0.033 0.000 1.423 169 H CB 0.724 30.473 29.762 -0.021 0.000 1.425 169 H HN -0.189 nan 8.280 nan 0.000 0.606 170 Q N 2.257 122.163 119.800 0.177 0.000 3.147 170 Q HA 0.110 4.450 4.340 0.000 0.000 0.224 170 Q C -0.934 175.088 176.000 0.036 0.000 0.901 170 Q CA -0.599 55.321 55.803 0.196 0.000 0.729 170 Q CB 1.096 30.027 28.738 0.323 0.000 1.363 170 Q HN 0.786 nan 8.270 nan 0.000 0.467 171 N N 2.740 121.383 118.700 -0.096 0.000 2.498 171 N HA -0.012 4.728 4.740 0.000 0.000 0.277 171 N C 0.846 175.901 175.510 -0.759 0.000 1.208 171 N CA -0.153 52.643 53.050 -0.424 0.000 1.029 171 N CB -0.133 38.189 38.487 -0.275 0.000 1.403 171 N HN 0.445 nan 8.380 nan 0.000 0.500 172 F N 0.444 119.782 119.950 -1.019 0.000 2.373 172 F HA -0.017 4.510 4.527 0.000 0.000 0.300 172 F C 1.132 176.147 175.800 -1.308 0.000 1.080 172 F CA 0.034 56.822 58.000 -2.020 0.000 1.417 172 F CB -0.745 36.595 39.000 -2.766 0.000 1.070 172 F HN 0.280 nan 8.300 nan 0.000 0.546 173 W N 1.321 121.995 121.300 -1.043 0.000 2.387 173 W HA -0.064 4.596 4.660 0.000 0.000 0.272 173 W C 1.726 178.109 176.519 -0.227 0.000 1.224 173 W CA 1.133 58.185 57.345 -0.489 0.000 1.210 173 W CB -0.513 28.680 29.460 -0.446 0.000 1.125 173 W HN 0.173 nan 8.180 nan 0.000 0.572 174 Q N -1.524 118.206 119.800 -0.116 0.000 2.179 174 Q HA -0.007 4.333 4.340 0.000 0.000 0.213 174 Q C 1.225 177.223 176.000 -0.004 0.000 0.833 174 Q CA -0.340 55.438 55.803 -0.041 0.000 0.990 174 Q CB -0.245 28.447 28.738 -0.076 0.000 1.132 174 Q HN 0.243 nan 8.270 nan 0.000 0.493 175 W N 1.541 122.764 121.300 -0.128 0.000 2.389 175 W HA -0.125 4.535 4.660 0.000 0.000 0.267 175 W C 1.947 178.237 176.519 -0.382 0.000 1.219 175 W CA 1.831 58.999 57.345 -0.295 0.000 1.189 175 W CB -0.698 28.576 29.460 -0.310 0.000 1.129 175 W HN 0.225 nan 8.180 nan 0.000 0.581 176 T N -2.697 111.814 114.554 -0.070 0.000 3.163 176 T HA -0.027 4.323 4.350 0.000 0.000 0.260 176 T C 1.788 176.504 174.700 0.026 0.000 1.156 176 T CA 0.417 62.376 62.100 -0.234 0.000 1.072 176 T CB -0.531 68.181 68.868 -0.260 0.000 0.937 176 T HN 0.083 nan 8.240 nan 0.000 0.528 177 L N -0.898 120.293 121.223 -0.052 0.000 2.291 177 L HA 0.188 4.528 4.340 0.000 0.000 0.214 177 L C 0.619 177.491 176.870 0.003 0.000 1.120 177 L CA 0.444 55.252 54.840 -0.054 0.000 0.799 177 L CB -0.371 41.575 42.059 -0.188 0.000 0.925 177 L HN 0.347 nan 8.230 nan 0.000 0.446 178 Y N 0.145 120.498 120.300 0.090 0.000 2.301 178 Y HA 0.157 4.707 4.550 0.000 0.000 0.328 178 Y C -1.773 174.245 175.900 0.196 0.000 1.242 178 Y CA -2.718 55.462 58.100 0.134 0.000 1.323 178 Y CB 0.066 38.518 38.460 -0.013 0.000 1.266 178 Y HN -0.149 nan 8.280 nan 0.000 0.527 179 P HA -0.036 nan 4.420 nan 0.000 0.260 179 P C -0.890 176.502 177.300 0.154 0.000 1.185 179 P CA 0.938 64.083 63.100 0.074 0.000 0.763 179 P CB 0.105 31.742 31.700 -0.105 0.000 0.776 180 H N 1.759 120.851 119.070 0.037 0.000 2.928 180 H HA 0.688 5.244 4.556 0.000 0.000 0.285 180 H C -1.500 173.796 175.328 -0.053 0.000 1.438 180 H CA -0.995 55.054 56.048 0.002 0.000 1.176 180 H CB 1.756 31.503 29.762 -0.025 0.000 1.864 180 H HN 0.423 nan 8.280 nan 0.000 0.567 181 Q N 0.723 120.570 119.800 0.079 0.000 2.527 181 Q HA 0.433 4.773 4.340 0.000 0.000 0.280 181 Q C -2.173 173.841 176.000 0.022 0.000 0.977 181 Q CA -0.702 55.142 55.803 0.068 0.000 0.837 181 Q CB 2.443 31.188 28.738 0.011 0.000 1.454 181 Q HN 0.408 nan 8.270 nan 0.000 0.387 182 F N 1.517 121.569 119.950 0.169 0.000 2.399 182 F HA 0.471 4.998 4.527 0.000 0.000 0.334 182 F C -0.181 175.665 175.800 0.076 0.000 1.097 182 F CA -0.784 57.288 58.000 0.120 0.000 1.076 182 F CB 1.482 40.551 39.000 0.114 0.000 1.162 182 F HN 0.487 nan 8.300 nan 0.000 0.495 183 L N 4.240 125.611 121.223 0.246 0.000 2.335 183 L HA 0.354 4.694 4.340 0.000 0.000 0.268 183 L C -0.669 176.329 176.870 0.213 0.000 1.037 183 L CA -0.138 54.803 54.840 0.167 0.000 0.895 183 L CB 0.010 42.124 42.059 0.091 0.000 1.266 183 L HN 0.658 nan 8.230 nan 0.000 0.439 184 N N 3.875 122.695 118.700 0.199 0.000 2.426 184 N HA 0.211 4.951 4.740 0.000 0.000 0.257 184 N C 1.092 176.690 175.510 0.147 0.000 1.002 184 N CA -0.577 52.575 53.050 0.171 0.000 0.942 184 N CB 1.164 39.715 38.487 0.107 0.000 1.112 184 N HN 0.682 nan 8.380 nan 0.000 0.499 185 L N 3.601 124.926 121.223 0.170 0.000 2.129 185 L HA -0.214 4.126 4.340 0.000 0.000 0.212 185 L C 2.526 179.445 176.870 0.080 0.000 1.087 185 L CA 1.326 56.242 54.840 0.126 0.000 0.757 185 L CB -0.348 41.785 42.059 0.123 0.000 0.896 185 L HN 0.673 nan 8.230 nan 0.000 0.434 186 R N -1.276 119.264 120.500 0.066 0.000 2.236 186 R HA -0.029 4.311 4.340 0.000 0.000 0.208 186 R C 1.549 177.868 176.300 0.032 0.000 1.036 186 R CA 1.391 57.512 56.100 0.035 0.000 1.001 186 R CB -0.471 29.837 30.300 0.014 0.000 0.896 186 R HN 0.128 nan 8.270 nan 0.000 0.464 187 T N 0.232 114.813 114.554 0.046 0.000 3.111 187 T HA 0.097 4.447 4.350 0.000 0.000 0.236 187 T C 0.173 174.901 174.700 0.046 0.000 0.984 187 T CA 0.452 62.577 62.100 0.042 0.000 1.195 187 T CB 0.030 68.927 68.868 0.048 0.000 0.929 187 T HN 0.424 nan 8.240 nan 0.000 0.431 188 N N -0.174 118.563 118.700 0.062 0.000 2.509 188 N HA 0.335 5.075 4.740 0.000 0.000 0.280 188 N C -0.324 175.219 175.510 0.055 0.000 1.306 188 N CA -0.488 52.594 53.050 0.052 0.000 0.782 188 N CB 1.642 40.163 38.487 0.056 0.000 1.493 188 N HN -0.143 nan 8.380 nan 0.000 0.498 189 T N -1.286 113.287 114.554 0.032 0.000 2.971 189 T HA 0.203 4.553 4.350 0.000 0.000 0.252 189 T C -0.011 174.694 174.700 0.008 0.000 1.022 189 T CA 0.802 62.915 62.100 0.022 0.000 0.980 189 T CB -0.023 68.848 68.868 0.004 0.000 1.044 189 T HN 0.870 nan 8.240 nan 0.000 0.501 190 T N -1.125 113.429 114.554 0.001 0.000 2.883 190 T HA 0.779 5.129 4.350 0.000 0.000 0.296 190 T C -1.340 173.353 174.700 -0.011 0.000 1.117 190 T CA -0.680 61.406 62.100 -0.023 0.000 1.006 190 T CB 2.075 70.914 68.868 -0.048 0.000 1.191 190 T HN -0.175 nan 8.240 nan 0.000 0.508 191 V N 1.097 120.993 119.914 -0.029 0.000 2.686 191 V HA 0.574 4.694 4.120 0.000 0.000 0.306 191 V C -1.504 174.561 176.094 -0.048 0.000 1.065 191 V CA -0.656 61.630 62.300 -0.023 0.000 0.894 191 V CB 2.182 33.995 31.823 -0.018 0.000 1.004 191 V HN 1.108 nan 8.190 nan 0.000 0.424 192 D N 4.520 124.895 120.400 -0.040 0.000 2.629 192 D HA 0.749 5.389 4.640 0.000 0.000 0.250 192 D C -1.003 175.266 176.300 -0.051 0.000 1.126 192 D CA -0.155 53.818 54.000 -0.045 0.000 0.852 192 D CB 1.958 42.739 40.800 -0.032 0.000 1.335 192 D HN 0.305 nan 8.370 nan 0.000 0.518 193 L N 1.492 122.677 121.223 -0.064 0.000 2.350 193 L HA 0.673 5.013 4.340 0.000 0.000 0.260 193 L C -0.607 176.207 176.870 -0.094 0.000 1.015 193 L CA -0.857 53.928 54.840 -0.091 0.000 0.821 193 L CB 2.373 44.359 42.059 -0.121 0.000 1.370 193 L HN 0.313 nan 8.230 nan 0.000 0.416 194 E N 0.933 121.059 120.200 -0.124 0.000 2.321 194 E HA 0.650 5.000 4.350 0.000 0.000 0.278 194 E C -1.849 174.633 176.600 -0.197 0.000 0.902 194 E CA -0.714 55.609 56.400 -0.129 0.000 0.758 194 E CB 2.642 32.294 29.700 -0.079 0.000 1.213 194 E HN 0.408 nan 8.360 nan 0.000 0.426 195 V N 1.144 120.902 119.914 -0.261 0.000 2.876 195 V HA 0.760 4.880 4.120 0.000 0.000 0.312 195 V C -2.682 173.324 176.094 -0.146 0.000 1.085 195 V CA -2.009 60.094 62.300 -0.328 0.000 0.945 195 V CB 1.384 32.680 31.823 -0.879 0.000 1.017 195 V HN 0.613 nan 8.190 nan 0.000 0.428 196 P HA 0.285 nan 4.420 nan 0.000 0.306 196 P C -1.371 176.094 177.300 0.275 0.000 1.309 196 P CA -0.506 62.706 63.100 0.186 0.000 0.759 196 P CB 0.799 32.657 31.700 0.263 0.000 1.314 197 Y N -0.151 120.230 120.300 0.135 0.000 2.316 197 Y HA 0.494 5.044 4.550 0.000 0.000 0.331 197 Y C -0.856 175.177 175.900 0.221 0.000 1.083 197 Y CA -0.090 58.067 58.100 0.095 0.000 1.206 197 Y CB 0.594 38.957 38.460 -0.162 0.000 1.195 197 Y HN 0.118 nan 8.280 nan 0.000 0.497 198 V N 6.943 126.612 119.914 -0.407 0.000 2.808 198 V HA 0.565 4.685 4.120 0.000 0.000 0.308 198 V C -1.517 174.169 176.094 -0.679 0.000 1.099 198 V CA -0.404 61.655 62.300 -0.401 0.000 0.920 198 V CB 2.083 33.867 31.823 -0.065 0.000 1.014 198 V HN 1.004 nan 8.190 nan 0.000 0.425 199 N N 2.361 120.763 118.700 -0.496 0.000 3.355 199 N HA 0.340 5.080 4.740 0.000 0.000 0.238 199 N C 0.272 175.728 175.510 -0.090 0.000 1.466 199 N CA -0.023 52.857 53.050 -0.284 0.000 0.882 199 N CB 1.072 39.370 38.487 -0.316 0.000 1.406 199 N HN 0.600 nan 8.380 nan 0.000 0.500 200 I N -1.673 118.896 120.570 -0.003 0.000 3.111 200 I HA 0.510 4.680 4.170 0.000 0.000 0.272 200 I C 0.682 176.821 176.117 0.036 0.000 1.268 200 I CA 0.411 61.712 61.300 0.002 0.000 1.467 200 I CB -0.267 37.723 38.000 -0.017 0.000 1.087 200 I HN 0.411 nan 8.210 nan 0.000 0.467 201 A N 1.271 124.142 122.820 0.085 0.000 2.527 201 A HA 0.678 4.998 4.320 0.000 0.000 0.293 201 A C -2.088 175.622 177.584 0.210 0.000 1.117 201 A CA -1.227 50.878 52.037 0.113 0.000 0.723 201 A CB 0.609 19.662 19.000 0.089 0.000 1.313 201 A HN -0.076 nan 8.150 nan 0.000 0.411 202 P HA -0.031 nan 4.420 nan 0.000 0.221 202 P C 0.603 177.942 177.300 0.065 0.000 1.145 202 P CA 1.803 64.996 63.100 0.156 0.000 0.795 202 P CB 0.213 31.957 31.700 0.073 0.000 0.775 203 T N -2.347 112.246 114.554 0.065 0.000 2.816 203 T HA 0.491 4.841 4.350 0.000 0.000 0.299 203 T C -1.440 173.328 174.700 0.114 0.000 1.230 203 T CA -0.552 61.520 62.100 -0.046 0.000 1.007 203 T CB 1.642 70.424 68.868 -0.144 0.000 1.289 203 T HN -0.249 nan 8.240 nan 0.000 0.508 204 S N 0.645 116.414 115.700 0.114 0.000 2.503 204 S HA 0.551 5.021 4.470 0.000 0.000 0.301 204 S C -0.254 174.391 174.600 0.074 0.000 1.087 204 S CA -0.451 57.843 58.200 0.158 0.000 1.042 204 S CB 1.412 64.774 63.200 0.270 0.000 1.043 204 S HN 0.675 nan 8.310 nan 0.000 0.489 205 S N 6.198 121.911 115.700 0.021 0.000 3.869 205 S HA 0.130 4.600 4.470 0.000 0.000 0.241 205 S C 1.536 176.146 174.600 0.016 0.000 1.363 205 S CA -0.723 57.434 58.200 -0.072 0.000 0.894 205 S CB -0.570 62.607 63.200 -0.039 0.000 1.519 205 S HN 0.825 nan 8.310 nan 0.000 0.470 206 W N 3.260 124.591 121.300 0.052 0.000 2.321 206 W HA -0.202 4.458 4.660 0.000 0.000 0.285 206 W C 0.842 177.436 176.519 0.125 0.000 1.213 206 W CA 1.417 58.802 57.345 0.067 0.000 1.205 206 W CB -2.014 27.438 29.460 -0.015 0.000 1.134 206 W HN 0.515 nan 8.180 nan 0.000 0.549 207 T N 2.242 116.196 114.554 -0.999 0.000 2.624 207 T HA -0.337 4.013 4.350 0.000 0.000 0.268 207 T C 1.731 176.385 174.700 -0.077 0.000 1.041 207 T CA 2.643 64.228 62.100 -0.857 0.000 1.159 207 T CB -0.663 67.810 68.868 -0.658 0.000 0.863 207 T HN 0.519 nan 8.240 nan 0.000 0.434 208 Q N 0.687 120.495 119.800 0.013 0.000 2.188 208 Q HA 0.184 4.524 4.340 0.000 0.000 0.212 208 Q C -0.138 175.984 176.000 0.204 0.000 0.846 208 Q CA -0.131 55.788 55.803 0.194 0.000 0.989 208 Q CB 0.068 28.880 28.738 0.123 0.000 1.114 208 Q HN 0.717 nan 8.270 nan 0.000 0.488 209 H N -0.419 118.595 119.070 -0.093 0.000 2.934 209 H HA 0.553 5.109 4.556 0.000 0.000 0.340 209 H C -1.615 173.513 175.328 -0.332 0.000 1.008 209 H CA -0.521 55.407 56.048 -0.198 0.000 1.317 209 H CB 1.995 31.744 29.762 -0.022 0.000 1.670 209 H HN 0.239 nan 8.280 nan 0.000 0.516 210 A N 3.785 126.184 122.820 -0.702 0.000 2.736 210 A HA 0.193 4.513 4.320 0.000 0.000 0.335 210 A C 1.127 178.460 177.584 -0.418 0.000 1.446 210 A CA -0.166 51.560 52.037 -0.518 0.000 1.028 210 A CB -0.075 18.499 19.000 -0.710 0.000 1.154 210 A HN 0.786 nan 8.150 nan 0.000 0.507 211 S N 0.790 116.139 115.700 -0.586 0.000 2.474 211 S HA -0.026 4.444 4.470 0.000 0.000 0.235 211 S C 0.145 174.557 174.600 -0.313 0.000 0.997 211 S CA 0.372 58.184 58.200 -0.647 0.000 0.949 211 S CB -0.205 62.604 63.200 -0.652 0.000 0.766 211 S HN 0.695 nan 8.310 nan 0.000 0.517 212 W N 0.431 121.659 121.300 -0.120 0.000 2.915 212 W HA 0.573 5.233 4.660 0.000 0.000 0.337 212 W C -0.907 175.497 176.519 -0.193 0.000 1.102 212 W CA -0.696 56.586 57.345 -0.104 0.000 1.224 212 W CB 2.150 31.580 29.460 -0.049 0.000 1.416 212 W HN -0.245 nan 8.180 nan 0.000 0.503 213 T N 3.593 118.214 114.554 0.111 0.000 2.861 213 T HA 0.408 4.758 4.350 0.000 0.000 0.287 213 T C -1.416 173.106 174.700 -0.297 0.000 1.003 213 T CA -0.683 61.340 62.100 -0.129 0.000 0.977 213 T CB 1.281 70.052 68.868 -0.162 0.000 0.996 213 T HN 0.282 nan 8.240 nan 0.000 0.448 214 L N 4.588 125.593 121.223 -0.363 0.000 2.265 214 L HA 0.715 5.055 4.340 0.000 0.000 0.288 214 L C -1.009 175.496 176.870 -0.609 0.000 1.058 214 L CA -0.163 54.407 54.840 -0.449 0.000 0.809 214 L CB 0.582 42.425 42.059 -0.361 0.000 1.179 214 L HN 0.439 nan 8.230 nan 0.000 0.429 215 V N 6.748 126.097 119.914 -0.942 0.000 2.495 215 V HA 0.489 4.609 4.120 0.000 0.000 0.298 215 V C 0.027 175.623 176.094 -0.830 0.000 1.031 215 V CA -0.456 61.177 62.300 -1.113 0.000 0.871 215 V CB 1.674 32.244 31.823 -2.089 0.000 0.988 215 V HN 0.642 nan 8.190 nan 0.000 0.432 216 I N 3.995 124.271 120.570 -0.489 0.000 2.382 216 I HA 0.774 4.944 4.170 0.000 0.000 0.286 216 I C 0.133 176.232 176.117 -0.030 0.000 1.002 216 I CA -0.318 60.825 61.300 -0.262 0.000 1.135 216 I CB 1.682 39.543 38.000 -0.231 0.000 1.288 216 I HN 0.725 nan 8.210 nan 0.000 0.448 217 A N 5.826 128.672 122.820 0.044 0.000 2.435 217 A HA 0.788 5.108 4.320 0.000 0.000 0.304 217 A C -0.834 176.768 177.584 0.029 0.000 1.064 217 A CA -0.565 51.607 52.037 0.226 0.000 0.727 217 A CB 1.679 20.913 19.000 0.390 0.000 1.284 217 A HN 0.367 nan 8.150 nan 0.000 0.415 218 V N 2.248 122.102 119.914 -0.101 0.000 2.583 218 V HA 0.309 4.429 4.120 0.000 0.000 0.287 218 V C 1.248 177.194 176.094 -0.246 0.000 1.051 218 V CA 0.640 62.746 62.300 -0.323 0.000 1.010 218 V CB 1.202 32.748 31.823 -0.462 0.000 0.988 218 V HN 1.166 nan 8.190 nan 0.000 0.478 219 V N 1.511 121.316 119.914 -0.180 0.000 3.473 219 V HA 0.653 4.773 4.120 0.000 0.000 0.253 219 V C 0.644 176.644 176.094 -0.158 0.000 1.340 219 V CA 0.601 62.735 62.300 -0.277 0.000 1.103 219 V CB 0.410 32.168 31.823 -0.108 0.000 0.881 219 V HN 0.833 nan 8.190 nan 0.000 0.451 220 A N 1.626 124.442 122.820 -0.008 0.000 2.410 220 A HA 0.874 5.194 4.320 0.000 0.000 0.289 220 A C -3.037 174.645 177.584 0.163 0.000 1.200 220 A CA -1.628 50.441 52.037 0.052 0.000 0.751 220 A CB 0.814 19.856 19.000 0.070 0.000 1.161 220 A HN 0.286 nan 8.150 nan 0.000 0.459 221 P HA 0.109 nan 4.420 nan 0.000 0.267 221 P C -0.004 177.376 177.300 0.132 0.000 1.200 221 P CA -0.195 63.008 63.100 0.171 0.000 0.772 221 P CB 0.434 32.166 31.700 0.053 0.000 0.855 222 L N 3.626 124.878 121.223 0.048 0.000 2.513 222 L HA 0.204 4.544 4.340 0.000 0.000 0.272 222 L C -0.134 176.669 176.870 -0.112 0.000 1.187 222 L CA 1.517 56.200 54.840 -0.261 0.000 0.895 222 L CB -0.406 41.148 42.059 -0.842 0.000 1.147 222 L HN 0.279 nan 8.230 nan 0.000 0.483 223 T N 5.602 120.117 114.554 -0.066 0.000 2.886 223 T HA 0.742 5.092 4.350 0.000 0.000 0.292 223 T C -1.537 173.086 174.700 -0.129 0.000 1.012 223 T CA -0.113 61.886 62.100 -0.168 0.000 0.982 223 T CB 0.961 69.769 68.868 -0.099 0.000 1.018 223 T HN 0.610 nan 8.240 nan 0.000 0.451 224 Y N -0.910 119.293 120.300 -0.161 0.000 2.732 224 Y HA 0.700 5.250 4.550 0.000 0.000 0.342 224 Y C -0.783 175.022 175.900 -0.159 0.000 1.203 224 Y CA -1.289 56.665 58.100 -0.243 0.000 1.092 224 Y CB 0.268 38.395 38.460 -0.554 0.000 1.345 224 Y HN 0.429 nan 8.280 nan 0.000 0.458 225 S N 0.171 115.894 115.700 0.038 0.000 2.713 225 S HA 0.532 5.002 4.470 0.000 0.000 0.283 225 S C -0.642 174.046 174.600 0.147 0.000 1.161 225 S CA -0.670 57.539 58.200 0.015 0.000 0.999 225 S CB 1.257 64.470 63.200 0.022 0.000 1.039 225 S HN 0.667 nan 8.310 nan 0.000 0.548 226 T N 1.962 116.556 114.554 0.066 0.000 2.871 226 T HA 0.407 4.757 4.350 0.000 0.000 0.296 226 T C 1.326 176.043 174.700 0.029 0.000 0.998 226 T CA 1.051 63.194 62.100 0.071 0.000 1.162 226 T CB 0.084 68.965 68.868 0.022 0.000 0.947 226 T HN 1.045 nan 8.240 nan 0.000 0.536 227 G N 1.742 110.554 108.800 0.020 0.000 2.213 227 G HA2 -0.044 3.916 3.960 0.000 0.000 0.226 227 G HA3 -0.044 3.916 3.960 0.000 0.000 0.226 227 G C 0.291 175.154 174.900 -0.061 0.000 0.992 227 G CA -0.099 44.983 45.100 -0.030 0.000 0.632 227 G HN 1.122 nan 8.290 nan 0.000 0.511 228 A N 0.512 123.290 122.820 -0.071 0.000 2.313 228 A HA 0.754 5.074 4.320 0.000 0.000 0.261 228 A C 0.999 178.472 177.584 -0.185 0.000 1.090 228 A CA 0.852 52.802 52.037 -0.145 0.000 0.807 228 A CB 0.378 19.167 19.000 -0.351 0.000 1.055 228 A HN 1.142 nan 8.150 nan 0.000 0.492 229 S N -0.102 115.579 115.700 -0.031 0.000 2.558 229 S HA 0.130 4.600 4.470 0.000 0.000 0.288 229 S C 1.208 175.623 174.600 -0.308 0.000 1.318 229 S CA 0.380 58.521 58.200 -0.099 0.000 1.056 229 S CB 0.815 63.959 63.200 -0.093 0.000 0.853 229 S HN 0.763 nan 8.310 nan 0.000 0.505 230 T N 1.442 115.810 114.554 -0.310 0.000 3.015 230 T HA 0.151 4.501 4.350 0.000 0.000 0.250 230 T C 0.521 175.113 174.700 -0.179 0.000 1.057 230 T CA 0.420 62.310 62.100 -0.350 0.000 1.066 230 T CB 0.127 68.919 68.868 -0.126 0.000 0.959 230 T HN 0.599 nan 8.240 nan 0.000 0.488 231 S N 1.168 116.795 115.700 -0.120 0.000 2.614 231 S HA 0.625 5.095 4.470 0.000 0.000 0.288 231 S C -1.297 173.274 174.600 -0.049 0.000 1.137 231 S CA -0.890 57.283 58.200 -0.045 0.000 0.992 231 S CB 0.749 63.961 63.200 0.019 0.000 1.026 231 S HN 0.242 nan 8.310 nan 0.000 0.486 232 L N 3.587 124.802 121.223 -0.013 0.000 2.280 232 L HA 0.525 4.865 4.340 0.000 0.000 0.287 232 L C -0.476 176.480 176.870 0.143 0.000 1.023 232 L CA -0.923 53.931 54.840 0.022 0.000 0.819 232 L CB 1.102 43.163 42.059 0.002 0.000 1.212 232 L HN 0.587 nan 8.230 nan 0.000 0.420 233 D N 3.188 123.640 120.400 0.087 0.000 2.362 233 D HA 0.415 5.055 4.640 0.000 0.000 0.242 233 D C -0.280 176.088 176.300 0.113 0.000 1.132 233 D CA 0.448 54.508 54.000 0.101 0.000 0.907 233 D CB 1.353 42.183 40.800 0.050 0.000 1.195 233 D HN 0.288 nan 8.370 nan 0.000 0.429 234 I N 1.473 122.104 120.570 0.103 0.000 2.410 234 I HA 0.262 4.432 4.170 0.000 0.000 0.286 234 I C 0.072 176.177 176.117 -0.020 0.000 1.009 234 I CA -0.486 60.848 61.300 0.057 0.000 1.111 234 I CB 1.479 39.523 38.000 0.075 0.000 1.262 234 I HN 0.339 nan 8.210 nan 0.000 0.443 235 T N 2.606 117.119 114.554 -0.068 0.000 2.930 235 T HA 0.935 5.285 4.350 0.000 0.000 0.290 235 T C -0.561 173.996 174.700 -0.240 0.000 1.052 235 T CA -0.882 61.131 62.100 -0.145 0.000 1.017 235 T CB 2.406 71.203 68.868 -0.118 0.000 1.137 235 T HN 0.630 nan 8.240 nan 0.000 0.511 236 A N 0.761 123.330 122.820 -0.418 0.000 2.539 236 A HA 0.769 5.089 4.320 0.000 0.000 0.296 236 A C -0.589 176.679 177.584 -0.527 0.000 1.073 236 A CA -0.934 50.827 52.037 -0.461 0.000 0.700 236 A CB 1.708 20.388 19.000 -0.534 0.000 1.296 236 A HN 0.834 nan 8.150 nan 0.000 0.405 237 S N 0.946 116.449 115.700 -0.330 0.000 2.530 237 S HA 0.646 5.116 4.470 0.000 0.000 0.322 237 S C -0.675 173.946 174.600 0.036 0.000 1.085 237 S CA -0.190 57.896 58.200 -0.190 0.000 1.096 237 S CB 0.473 63.477 63.200 -0.327 0.000 0.988 237 S HN 0.504 nan 8.310 nan 0.000 0.466 238 I N 2.918 123.575 120.570 0.146 0.000 2.474 238 I HA 0.461 4.631 4.170 0.000 0.000 0.294 238 I C -0.218 176.057 176.117 0.263 0.000 1.005 238 I CA -0.526 60.890 61.300 0.193 0.000 1.113 238 I CB 1.940 39.998 38.000 0.098 0.000 1.289 238 I HN 0.527 nan 8.210 nan 0.000 0.436 239 Q N 8.388 128.267 119.800 0.132 0.000 2.304 239 Q HA 0.508 4.848 4.340 0.000 0.000 0.270 239 Q C -2.729 173.221 176.000 -0.082 0.000 1.035 239 Q CA -1.935 53.801 55.803 -0.111 0.000 0.781 239 Q CB 2.774 31.095 28.738 -0.695 0.000 1.261 239 Q HN 0.220 nan 8.270 nan 0.000 0.444 240 P HA 0.045 nan 4.420 nan 0.000 0.276 240 P C -0.734 176.291 177.300 -0.457 0.000 1.243 240 P CA -0.140 62.565 63.100 -0.658 0.000 0.768 240 P CB 1.006 32.110 31.700 -0.993 0.000 0.856 241 V N 6.539 126.185 119.914 -0.446 0.000 2.334 241 V HA 0.215 4.335 4.120 0.000 0.000 0.267 241 V C 1.142 177.162 176.094 -0.122 0.000 1.040 241 V CA -0.352 61.800 62.300 -0.247 0.000 0.866 241 V CB -0.523 31.192 31.823 -0.179 0.000 1.019 241 V HN 0.607 nan 8.190 nan 0.000 0.468 242 R N 2.961 123.389 120.500 -0.121 0.000 3.188 242 R HA -0.134 4.206 4.340 0.000 0.000 0.247 242 R C -2.349 173.915 176.300 -0.061 0.000 0.918 242 R CA 0.083 56.130 56.100 -0.087 0.000 0.629 242 R CB -1.138 29.072 30.300 -0.150 0.000 1.087 242 R HN 0.539 nan 8.270 nan 0.000 0.462 243 P HA 0.088 nan 4.420 nan 0.000 0.271 243 P C -0.327 176.694 177.300 -0.465 0.000 1.216 243 P CA 0.076 62.944 63.100 -0.387 0.000 0.776 243 P CB 1.189 32.668 31.700 -0.369 0.000 0.881 244 V N 4.342 123.879 119.914 -0.628 0.000 2.443 244 V HA 0.344 4.464 4.120 0.000 0.000 0.293 244 V C -0.195 175.460 176.094 -0.733 0.000 1.021 244 V CA -0.352 61.619 62.300 -0.548 0.000 0.848 244 V CB 0.585 32.195 31.823 -0.355 0.000 0.998 244 V HN 0.334 nan 8.190 nan 0.000 0.424 245 F N 3.373 123.126 119.950 -0.328 0.000 2.425 245 F HA 0.691 5.218 4.527 0.000 0.000 0.331 245 F C 0.417 176.043 175.800 -0.289 0.000 1.085 245 F CA -0.457 57.287 58.000 -0.425 0.000 1.028 245 F CB 1.560 39.992 39.000 -0.947 0.000 1.177 245 F HN 0.477 nan 8.300 nan 0.000 0.487 246 N N -0.611 118.150 118.700 0.102 0.000 2.494 246 N HA 0.601 5.341 4.740 0.000 0.000 0.270 246 N C -0.623 175.094 175.510 0.344 0.000 1.285 246 N CA -0.703 52.459 53.050 0.187 0.000 0.812 246 N CB 1.974 40.499 38.487 0.063 0.000 1.557 246 N HN 0.913 nan 8.380 nan 0.000 0.487 247 G N 0.346 109.330 108.800 0.307 0.000 2.473 247 G HA2 -0.187 3.773 3.960 0.000 0.000 0.289 247 G HA3 -0.187 3.773 3.960 0.000 0.000 0.289 247 G C -0.861 174.148 174.900 0.182 0.000 1.084 247 G CA -0.464 44.809 45.100 0.290 0.000 1.215 247 G HN 0.516 nan 8.290 nan 0.000 0.527 248 L N 1.555 122.801 121.223 0.040 0.000 2.410 248 L HA 0.812 5.152 4.340 0.000 0.000 0.273 248 L C 0.812 177.577 176.870 -0.175 0.000 1.144 248 L CA 0.159 54.839 54.840 -0.267 0.000 0.863 248 L CB 0.278 42.211 42.059 -0.210 0.000 1.140 248 L HN 0.809 nan 8.230 nan 0.000 0.463 249 R N 1.731 122.096 120.500 -0.225 0.000 3.132 249 R HA 0.565 4.905 4.340 0.000 0.000 0.257 249 R C -0.798 175.377 176.300 -0.209 0.000 1.203 249 R CA -0.862 55.111 56.100 -0.211 0.000 1.008 249 R CB 0.418 30.533 30.300 -0.308 0.000 1.378 249 R HN 0.681 nan 8.270 nan 0.000 0.448 250 H N -0.857 118.178 119.070 -0.058 0.000 2.581 250 H HA 0.292 4.848 4.556 0.000 0.000 0.369 250 H C -0.632 174.678 175.328 -0.031 0.000 1.351 250 H CA -0.829 55.191 56.048 -0.046 0.000 1.434 250 H CB 0.413 30.155 29.762 -0.034 0.000 1.558 250 H HN 0.648 nan 8.280 nan 0.000 0.608 251 E N 0.032 120.305 120.200 0.121 0.000 2.360 251 E HA 0.028 4.378 4.350 0.000 0.000 0.269 251 E C 0.750 177.414 176.600 0.106 0.000 1.022 251 E CA -0.328 56.114 56.400 0.071 0.000 0.887 251 E CB 0.927 30.664 29.700 0.061 0.000 0.990 251 E HN 0.532 nan 8.360 nan 0.000 0.426 252 V N 5.476 125.435 119.914 0.076 0.000 2.250 252 V HA -0.315 3.805 4.120 0.000 0.000 0.253 252 V C 1.734 177.880 176.094 0.086 0.000 1.065 252 V CA 1.935 64.284 62.300 0.081 0.000 1.039 252 V CB -0.695 31.207 31.823 0.133 0.000 0.647 252 V HN 0.808 nan 8.190 nan 0.000 0.446 253 L N -1.880 119.395 121.223 0.086 0.000 6.285 253 L HA -0.182 4.158 4.340 0.000 0.000 0.053 253 L C 0.792 177.700 176.870 0.064 0.000 3.010 253 L CA 1.724 56.605 54.840 0.069 0.000 1.192 253 L CB -1.932 40.167 42.059 0.066 0.000 3.164 253 L HN 0.426 nan 8.230 nan 0.000 1.161 254 S N 2.422 118.156 115.700 0.056 0.000 2.519 254 S HA 0.163 4.633 4.470 0.000 0.000 0.320 254 S C 0.338 174.985 174.600 0.078 0.000 1.179 254 S CA -0.087 58.145 58.200 0.054 0.000 1.173 254 S CB -0.671 62.554 63.200 0.042 0.000 1.224 254 S HN 0.383 nan 8.310 nan 0.000 0.542 255 R N 4.447 124.995 120.500 0.081 0.000 2.287 255 R HA 0.442 4.782 4.340 0.000 0.000 0.316 255 R C -0.773 175.568 176.300 0.069 0.000 1.050 255 R CA -0.038 56.123 56.100 0.101 0.000 0.983 255 R CB -0.013 30.343 30.300 0.094 0.000 1.140 255 R HN 0.811 nan 8.270 nan 0.000 0.528 256 Q N 0.000 119.850 119.800 0.083 0.000 2.315 256 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 256 Q CA 0.000 55.847 55.803 0.073 0.000 1.022 256 Q CB 0.000 28.764 28.738 0.044 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481