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 1hv6_1_A DATA FIRST_RESID 4 DATA SEQUENCE GSHPFDQAVV KDPTASYVDV KARRTFLQSG QLDDRLKAAL PKEYDcTTEA DATA SEQUENCE TPNPQQGEMV IPRRYLSGNH GPVNPDYEPV VTLYRDFEKI SATLGNLYVA DATA SEQUENCE TGKPVYATcL LNMLDKWAKA DALLNYDPKS QSWYQVEWSA ATAAFALSTM DATA SEQUENCE MAEPNVDTAQ RERVVKWLNR VARHQTSFPG GDTSCCNNHS YWRGQEATII DATA SEQUENCE GVISKDDELF RWGLGRYVQA MGLINEDGSF VHEMTRHEQS LHYQNYAMLP DATA SEQUENCE LTMIAETASR QGIDLYAYKE NGRDIHSARK FVFAAVKNPD LIKKYASEPQ DATA SEQUENCE DTRAFKPGRG DLNWIEYQRA RFGFADELGF MTVPIFDPRT GGSATLLAYK DATA SEQUENCE P 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.990 3.960 0.049 0.000 0.244 4 G C 0.000 174.920 174.900 0.034 0.000 0.946 4 G CA 0.000 45.151 45.100 0.086 0.000 0.502 5 S N 0.496 116.116 115.700 -0.133 0.000 3.898 5 S HA 0.051 4.550 4.470 0.049 0.000 0.688 5 S C -0.554 174.026 174.600 -0.033 0.000 0.563 5 S CA 0.814 58.949 58.200 -0.108 0.000 1.414 5 S CB -1.775 61.417 63.200 -0.014 0.000 0.798 5 S HN 1.916 nan 8.310 nan 0.000 0.944 6 H N -1.166 117.894 119.070 -0.018 0.000 3.003 6 H HA 0.609 5.195 4.556 0.050 0.000 0.327 6 H C -2.611 172.681 175.328 -0.060 0.000 1.353 6 H CA -1.176 54.856 56.048 -0.026 0.000 1.142 6 H CB -0.002 29.741 29.762 -0.032 0.000 1.864 6 H HN 0.011 nan 8.280 nan 0.000 0.529 7 P HA -0.157 nan 4.420 nan 0.000 0.222 7 P C -0.092 176.952 177.300 -0.427 0.000 1.142 7 P CA 1.373 64.323 63.100 -0.249 0.000 0.788 7 P CB 0.010 31.485 31.700 -0.375 0.000 0.767 8 F N 0.284 120.290 119.950 0.093 0.000 2.791 8 F HA 0.129 4.686 4.527 0.050 0.000 0.308 8 F C 1.137 176.943 175.800 0.011 0.000 1.138 8 F CA -0.582 57.448 58.000 0.051 0.000 1.294 8 F CB -0.420 38.568 39.000 -0.020 0.000 0.975 8 F HN -0.135 nan 8.300 nan 0.000 0.512 9 D N -1.153 119.134 120.400 -0.188 0.000 2.378 9 D HA -0.105 4.565 4.640 0.049 0.000 0.227 9 D C 1.226 177.487 176.300 -0.065 0.000 1.012 9 D CA 0.730 54.537 54.000 -0.322 0.000 0.905 9 D CB -0.004 40.462 40.800 -0.556 0.000 0.895 9 D HN 0.206 nan 8.370 nan 0.000 0.532 10 Q N -0.297 119.505 119.800 0.004 0.000 2.139 10 Q HA 0.376 4.746 4.340 0.049 0.000 0.219 10 Q C 0.005 176.070 176.000 0.108 0.000 0.805 10 Q CA -0.257 55.570 55.803 0.040 0.000 1.024 10 Q CB 1.246 29.988 28.738 0.006 0.000 1.163 10 Q HN 0.364 nan 8.270 nan 0.000 0.485 11 A N 1.084 124.010 122.820 0.177 0.000 2.483 11 A HA 0.398 4.747 4.320 0.049 0.000 0.238 11 A C 0.465 178.240 177.584 0.318 0.000 1.070 11 A CA -0.132 52.068 52.037 0.272 0.000 0.770 11 A CB 0.311 19.511 19.000 0.333 0.000 1.008 11 A HN 0.117 nan 8.150 nan 0.000 0.497 12 V N 0.019 120.097 119.914 0.272 0.000 2.914 12 V HA 0.702 4.852 4.120 0.049 0.000 0.314 12 V C -0.202 175.859 176.094 -0.055 0.000 1.084 12 V CA -0.915 61.468 62.300 0.138 0.000 0.963 12 V CB 1.559 33.422 31.823 0.067 0.000 1.025 12 V HN 0.648 nan 8.190 nan 0.000 0.432 13 V N 3.674 123.439 119.914 -0.249 0.000 2.405 13 V HA 0.219 4.368 4.120 0.049 0.000 0.264 13 V C 1.380 177.348 176.094 -0.209 0.000 1.048 13 V CA 0.371 62.390 62.300 -0.468 0.000 0.966 13 V CB 0.423 31.986 31.823 -0.433 0.000 1.015 13 V HN 1.108 nan 8.190 nan 0.000 0.477 14 K N 3.422 123.722 120.400 -0.167 0.000 2.076 14 K HA -0.021 4.328 4.320 0.049 0.000 0.204 14 K C 0.326 176.889 176.600 -0.062 0.000 1.051 14 K CA 1.091 57.334 56.287 -0.073 0.000 0.949 14 K CB 0.342 32.823 32.500 -0.032 0.000 0.726 14 K HN 0.695 nan 8.250 nan 0.000 0.443 15 D N -0.238 120.117 120.400 -0.076 0.000 2.479 15 D HA 0.155 4.825 4.640 0.049 0.000 0.246 15 D C -2.186 174.084 176.300 -0.051 0.000 1.336 15 D CA -2.116 51.858 54.000 -0.044 0.000 0.967 15 D CB 2.039 42.829 40.800 -0.017 0.000 1.275 15 D HN -0.072 nan 8.370 nan 0.000 0.577 16 P HA -0.058 nan 4.420 nan 0.000 0.234 16 P C 0.824 178.126 177.300 0.004 0.000 1.167 16 P CA 0.807 63.888 63.100 -0.032 0.000 0.763 16 P CB 0.113 31.798 31.700 -0.025 0.000 0.835 17 T N -5.157 109.405 114.554 0.013 0.000 3.092 17 T HA 0.449 4.829 4.350 0.049 0.000 0.258 17 T C 1.693 176.420 174.700 0.044 0.000 1.031 17 T CA 0.353 62.474 62.100 0.036 0.000 0.925 17 T CB -0.355 68.535 68.868 0.036 0.000 1.036 17 T HN -0.058 nan 8.240 nan 0.000 0.544 18 A N 1.248 124.089 122.820 0.035 0.000 2.015 18 A HA 0.366 4.716 4.320 0.049 0.000 0.219 18 A C 1.491 179.113 177.584 0.062 0.000 1.163 18 A CA 0.974 53.035 52.037 0.041 0.000 0.646 18 A CB -0.940 18.078 19.000 0.031 0.000 0.806 18 A HN 0.957 nan 8.150 nan 0.000 0.448 19 S N -2.835 112.926 115.700 0.101 0.000 3.387 19 S HA -0.291 4.209 4.470 0.049 0.000 0.633 19 S C 0.610 175.348 174.600 0.230 0.000 2.641 19 S CA 1.438 59.742 58.200 0.174 0.000 2.931 19 S CB -1.582 61.667 63.200 0.081 0.000 0.327 19 S HN 1.666 nan 8.310 nan 0.000 1.716 20 Y N -0.022 120.368 120.300 0.151 0.000 2.467 20 Y HA 0.661 5.241 4.550 0.050 0.000 0.250 20 Y C 0.389 176.343 175.900 0.090 0.000 1.155 20 Y CA 0.280 58.451 58.100 0.118 0.000 1.249 20 Y CB -0.072 38.460 38.460 0.121 0.000 1.146 20 Y HN 0.780 nan 8.280 nan 0.000 0.524 21 V N -3.420 116.361 119.914 -0.222 0.000 3.232 21 V HA 0.381 4.530 4.120 0.049 0.000 0.303 21 V C -1.371 174.665 176.094 -0.097 0.000 1.311 21 V CA -1.162 61.048 62.300 -0.150 0.000 1.061 21 V CB 2.044 33.725 31.823 -0.236 0.000 1.085 21 V HN 0.031 nan 8.190 nan 0.000 0.447 22 D N 0.933 121.300 120.400 -0.054 0.000 2.453 22 D HA 0.324 4.994 4.640 0.049 0.000 0.223 22 D C 1.154 177.433 176.300 -0.036 0.000 1.183 22 D CA 0.149 54.130 54.000 -0.032 0.000 0.933 22 D CB 1.432 42.219 40.800 -0.021 0.000 1.038 22 D HN 0.458 nan 8.370 nan 0.000 0.513 23 V N 4.923 124.817 119.914 -0.033 0.000 2.252 23 V HA -0.285 3.864 4.120 0.049 0.000 0.249 23 V C 2.571 178.654 176.094 -0.019 0.000 1.056 23 V CA 1.402 63.688 62.300 -0.024 0.000 1.022 23 V CB -0.345 31.488 31.823 0.017 0.000 0.641 23 V HN 0.505 nan 8.190 nan 0.000 0.445 24 K N 0.496 120.892 120.400 -0.007 0.000 2.001 24 K HA -0.182 4.167 4.320 0.049 0.000 0.214 24 K C 2.360 178.960 176.600 0.000 0.000 1.050 24 K CA 1.882 58.165 56.287 -0.007 0.000 0.934 24 K CB -0.990 31.513 32.500 0.004 0.000 0.718 24 K HN 0.492 nan 8.250 nan 0.000 0.443 25 A N 1.507 124.329 122.820 0.004 0.000 1.940 25 A HA -0.205 4.145 4.320 0.049 0.000 0.219 25 A C 2.259 179.866 177.584 0.038 0.000 1.176 25 A CA 1.924 53.970 52.037 0.014 0.000 0.631 25 A CB -0.379 18.620 19.000 -0.003 0.000 0.814 25 A HN 0.200 nan 8.150 nan 0.000 0.446 26 R N -0.091 120.421 120.500 0.020 0.000 2.090 26 R HA -0.018 4.351 4.340 0.049 0.000 0.228 26 R C 2.261 178.616 176.300 0.091 0.000 1.110 26 R CA 1.726 57.855 56.100 0.049 0.000 0.973 26 R CB -0.556 29.745 30.300 0.003 0.000 0.869 26 R HN 0.562 nan 8.270 nan 0.000 0.440 27 R N -0.722 119.796 120.500 0.030 0.000 2.081 27 R HA -0.091 4.278 4.340 0.049 0.000 0.235 27 R C 1.524 177.833 176.300 0.016 0.000 1.131 27 R CA 2.047 58.149 56.100 0.002 0.000 0.960 27 R CB -0.387 29.882 30.300 -0.052 0.000 0.856 27 R HN 0.245 nan 8.270 nan 0.000 0.436 28 T N 0.733 115.305 114.554 0.030 0.000 2.684 28 T HA -0.189 4.191 4.350 0.049 0.000 0.267 28 T C 1.336 176.059 174.700 0.037 0.000 1.036 28 T CA 1.639 63.755 62.100 0.025 0.000 1.148 28 T CB -0.412 68.476 68.868 0.034 0.000 0.863 28 T HN 0.336 nan 8.240 nan 0.000 0.436 29 F N 1.602 121.528 119.950 -0.041 0.000 2.134 29 F HA -0.026 4.531 4.527 0.049 0.000 0.299 29 F C 1.848 177.624 175.800 -0.040 0.000 1.097 29 F CA 1.165 59.139 58.000 -0.044 0.000 1.264 29 F CB -0.386 38.583 39.000 -0.053 0.000 1.001 29 F HN 0.043 nan 8.300 nan 0.000 0.479 30 L N -0.180 121.023 121.223 -0.034 0.000 2.201 30 L HA -0.168 4.202 4.340 0.049 0.000 0.212 30 L C 2.211 178.987 176.870 -0.157 0.000 1.105 30 L CA 1.143 55.915 54.840 -0.114 0.000 0.775 30 L CB -0.578 41.499 42.059 0.032 0.000 0.913 30 L HN 0.281 nan 8.230 nan 0.000 0.440 31 Q N -1.219 118.509 119.800 -0.121 0.000 2.339 31 Q HA -0.036 4.334 4.340 0.049 0.000 0.205 31 Q C 2.253 178.182 176.000 -0.118 0.000 0.925 31 Q CA 1.263 57.006 55.803 -0.099 0.000 0.898 31 Q CB 0.384 29.086 28.738 -0.061 0.000 1.013 31 Q HN 0.571 nan 8.270 nan 0.000 0.504 32 S N -0.311 115.298 115.700 -0.151 0.000 2.655 32 S HA 0.148 4.648 4.470 0.049 0.000 0.231 32 S C 1.324 175.805 174.600 -0.199 0.000 1.044 32 S CA 0.198 58.316 58.200 -0.137 0.000 0.910 32 S CB -0.682 62.463 63.200 -0.091 0.000 0.833 32 S HN 0.245 nan 8.310 nan 0.000 0.581 33 G N 1.413 110.017 108.800 -0.327 0.000 2.855 33 G HA2 0.279 4.268 3.960 0.049 0.000 0.248 33 G HA3 0.279 4.268 3.960 0.049 0.000 0.248 33 G C -0.713 173.973 174.900 -0.356 0.000 1.243 33 G CA -0.366 44.485 45.100 -0.416 0.000 0.881 33 G HN 0.601 nan 8.290 nan 0.000 0.598 34 Q N -0.161 119.483 119.800 -0.261 0.000 2.360 34 Q HA 0.359 4.728 4.340 0.049 0.000 0.254 34 Q C -0.297 175.612 176.000 -0.151 0.000 0.975 34 Q CA -0.258 55.448 55.803 -0.162 0.000 0.912 34 Q CB 1.459 30.147 28.738 -0.084 0.000 1.212 34 Q HN 0.345 nan 8.270 nan 0.000 0.452 35 L N 2.951 124.093 121.223 -0.136 0.000 2.326 35 L HA 0.250 4.619 4.340 0.049 0.000 0.278 35 L C 0.455 177.333 176.870 0.014 0.000 1.092 35 L CA -0.884 53.925 54.840 -0.052 0.000 0.810 35 L CB 0.261 42.291 42.059 -0.048 0.000 1.153 35 L HN 0.615 nan 8.230 nan 0.000 0.439 36 D N 0.640 121.086 120.400 0.076 0.000 2.414 36 D HA -0.002 4.668 4.640 0.049 0.000 0.251 36 D C 0.453 176.801 176.300 0.080 0.000 1.252 36 D CA -0.544 53.506 54.000 0.082 0.000 0.999 36 D CB 0.622 41.498 40.800 0.125 0.000 1.093 36 D HN 0.420 nan 8.370 nan 0.000 0.515 37 D N -0.758 119.678 120.400 0.059 0.000 2.149 37 D HA -0.179 4.490 4.640 0.049 0.000 0.198 37 D C 1.877 178.200 176.300 0.038 0.000 0.990 37 D CA 1.022 55.044 54.000 0.037 0.000 0.839 37 D CB -0.006 40.806 40.800 0.021 0.000 0.948 37 D HN 0.455 nan 8.370 nan 0.000 0.460 38 R N 0.639 121.172 120.500 0.055 0.000 2.070 38 R HA -0.051 4.318 4.340 0.049 0.000 0.233 38 R C 2.571 178.898 176.300 0.046 0.000 1.137 38 R CA 0.697 56.799 56.100 0.002 0.000 0.945 38 R CB -0.417 29.824 30.300 -0.099 0.000 0.845 38 R HN 0.121 nan 8.270 nan 0.000 0.430 39 L N 0.746 122.077 121.223 0.180 0.000 2.083 39 L HA -0.183 4.186 4.340 0.049 0.000 0.209 39 L C 2.457 179.383 176.870 0.094 0.000 1.083 39 L CA 1.457 56.418 54.840 0.201 0.000 0.752 39 L CB -0.223 42.003 42.059 0.278 0.000 0.899 39 L HN 0.276 nan 8.230 nan 0.000 0.433 40 K N -0.479 119.958 120.400 0.062 0.000 2.057 40 K HA -0.173 4.176 4.320 0.049 0.000 0.207 40 K C 1.991 178.598 176.600 0.012 0.000 1.049 40 K CA 1.360 57.661 56.287 0.024 0.000 0.931 40 K CB -0.131 32.376 32.500 0.013 0.000 0.714 40 K HN 0.334 nan 8.250 nan 0.000 0.440 41 A N 0.687 123.512 122.820 0.008 0.000 2.121 41 A HA -0.054 4.295 4.320 0.049 0.000 0.218 41 A C 2.047 179.623 177.584 -0.013 0.000 1.154 41 A CA 1.630 53.661 52.037 -0.010 0.000 0.679 41 A CB -0.333 18.656 19.000 -0.017 0.000 0.795 41 A HN 0.365 nan 8.150 nan 0.000 0.458 42 A N -0.667 122.156 122.820 0.005 0.000 2.178 42 A HA 0.390 4.739 4.320 0.049 0.000 0.211 42 A C 0.868 178.457 177.584 0.009 0.000 1.157 42 A CA -0.231 51.812 52.037 0.010 0.000 0.780 42 A CB -0.330 18.692 19.000 0.037 0.000 0.828 42 A HN 0.420 nan 8.150 nan 0.000 0.476 43 L N 1.532 122.759 121.223 0.006 0.000 2.513 43 L HA 0.149 4.519 4.340 0.049 0.000 0.272 43 L C -2.180 174.675 176.870 -0.025 0.000 1.187 43 L CA -1.377 53.462 54.840 -0.002 0.000 0.895 43 L CB 0.104 42.161 42.059 -0.004 0.000 1.147 43 L HN 0.127 nan 8.230 nan 0.000 0.483 44 P HA 0.103 nan 4.420 nan 0.000 0.275 44 P C -0.760 176.518 177.300 -0.036 0.000 1.228 44 P CA -0.501 62.566 63.100 -0.056 0.000 0.786 44 P CB 0.593 32.257 31.700 -0.061 0.000 0.927 45 K N 2.947 123.330 120.400 -0.028 0.000 2.297 45 K HA 0.120 4.469 4.320 0.049 0.000 0.286 45 K C -0.141 176.513 176.600 0.091 0.000 1.053 45 K CA -0.184 56.113 56.287 0.016 0.000 0.940 45 K CB 0.478 32.978 32.500 -0.001 0.000 1.019 45 K HN 0.457 nan 8.250 nan 0.000 0.475 46 E N 3.206 123.471 120.200 0.110 0.000 2.383 46 E HA 0.071 4.450 4.350 0.049 0.000 0.264 46 E C -0.834 175.954 176.600 0.313 0.000 1.050 46 E CA 0.040 56.559 56.400 0.198 0.000 0.896 46 E CB 0.623 30.439 29.700 0.193 0.000 0.982 46 E HN 0.494 nan 8.360 nan 0.000 0.424 47 Y N -1.263 119.153 120.300 0.193 0.000 2.638 47 Y HA 0.313 4.893 4.550 0.050 0.000 0.335 47 Y C -1.114 174.885 175.900 0.165 0.000 1.155 47 Y CA -1.552 56.631 58.100 0.138 0.000 1.046 47 Y CB 0.997 39.511 38.460 0.090 0.000 1.303 47 Y HN 0.270 nan 8.280 nan 0.000 0.460 48 D N 1.550 121.995 120.400 0.075 0.000 2.453 48 D HA 0.166 4.835 4.640 0.049 0.000 0.223 48 D C 0.854 177.101 176.300 -0.089 0.000 1.183 48 D CA -0.314 53.648 54.000 -0.062 0.000 0.933 48 D CB 0.395 41.203 40.800 0.012 0.000 1.038 48 D HN 0.825 nan 8.370 nan 0.000 0.513 49 c N 1.306 119.694 118.600 -0.353 0.000 2.481 49 c HA -0.016 4.584 4.570 0.049 0.000 0.275 49 c C 2.399 176.464 174.090 -0.042 0.000 1.419 49 c CA 0.606 56.813 56.329 -0.204 0.000 1.773 49 c CB -1.506 40.809 42.510 -0.324 0.000 1.862 49 c HN 0.653 nan 8.230 nan 0.000 0.530 50 T N -0.224 114.282 114.554 -0.081 0.000 2.929 50 T HA -0.137 4.243 4.350 0.049 0.000 0.271 50 T C 1.383 176.084 174.700 0.001 0.000 1.085 50 T CA 2.223 64.297 62.100 -0.042 0.000 1.125 50 T CB -1.002 67.827 68.868 -0.065 0.000 0.874 50 T HN 0.771 nan 8.240 nan 0.000 0.494 51 T N -1.388 113.179 114.554 0.022 0.000 3.134 51 T HA 0.339 4.718 4.350 0.049 0.000 0.260 51 T C 0.094 174.833 174.700 0.064 0.000 1.027 51 T CA -0.656 61.467 62.100 0.038 0.000 0.913 51 T CB -0.001 68.887 68.868 0.033 0.000 1.046 51 T HN 0.480 nan 8.240 nan 0.000 0.553 52 E N 1.252 121.508 120.200 0.094 0.000 2.171 52 E HA 0.647 5.026 4.350 0.049 0.000 0.271 52 E C -0.604 176.059 176.600 0.106 0.000 0.916 52 E CA -0.907 55.562 56.400 0.115 0.000 0.774 52 E CB 2.039 31.849 29.700 0.183 0.000 1.128 52 E HN 0.421 nan 8.360 nan 0.000 0.403 53 A N 2.324 125.197 122.820 0.088 0.000 2.322 53 A HA 0.475 4.824 4.320 0.049 0.000 0.269 53 A C 0.358 178.007 177.584 0.108 0.000 1.094 53 A CA -0.329 51.761 52.037 0.087 0.000 0.807 53 A CB 0.524 19.563 19.000 0.066 0.000 1.047 53 A HN 0.644 nan 8.150 nan 0.000 0.487 54 T N -0.701 113.932 114.554 0.131 0.000 2.927 54 T HA 0.720 5.100 4.350 0.049 0.000 0.286 54 T C -2.919 171.903 174.700 0.203 0.000 1.040 54 T CA -2.031 60.169 62.100 0.167 0.000 1.010 54 T CB 0.864 69.847 68.868 0.192 0.000 1.177 54 T HN 0.365 nan 8.240 nan 0.000 0.546 55 P HA 0.229 nan 4.420 nan 0.000 0.266 55 P C -0.532 176.975 177.300 0.346 0.000 1.195 55 P CA -0.254 63.012 63.100 0.277 0.000 0.768 55 P CB 0.255 32.160 31.700 0.341 0.000 0.838 56 N N 3.079 121.834 118.700 0.091 0.000 2.487 56 N HA 0.337 5.106 4.740 0.049 0.000 0.292 56 N C -2.377 172.844 175.510 -0.483 0.000 1.108 56 N CA -1.667 51.303 53.050 -0.133 0.000 0.956 56 N CB 0.300 38.708 38.487 -0.132 0.000 1.176 56 N HN 0.309 nan 8.380 nan 0.000 0.484 57 P HA 0.100 nan 4.420 nan 0.000 0.275 57 P C -0.625 176.307 177.300 -0.612 0.000 1.228 57 P CA -0.230 62.064 63.100 -1.343 0.000 0.786 57 P CB 0.969 31.704 31.700 -1.607 0.000 0.927 58 Q N 0.882 120.420 119.800 -0.436 0.000 2.361 58 Q HA 0.071 4.441 4.340 0.049 0.000 0.276 58 Q C 0.103 176.000 176.000 -0.172 0.000 1.022 58 Q CA 0.175 55.858 55.803 -0.200 0.000 0.898 58 Q CB 0.234 28.939 28.738 -0.055 0.000 1.246 58 Q HN 0.334 nan 8.270 nan 0.000 0.410 59 Q N 0.789 120.516 119.800 -0.121 0.000 2.256 59 Q HA 0.477 4.846 4.340 0.049 0.000 0.254 59 Q C 0.149 176.119 176.000 -0.050 0.000 0.916 59 Q CA 1.164 56.909 55.803 -0.096 0.000 0.932 59 Q CB 1.321 30.006 28.738 -0.089 0.000 1.207 59 Q HN 0.788 nan 8.270 nan 0.000 0.426 60 G N 2.841 111.619 108.800 -0.036 0.000 2.503 60 G HA2 -0.263 3.727 3.960 0.049 0.000 0.235 60 G HA3 -0.263 3.727 3.960 0.049 0.000 0.235 60 G C -0.684 174.225 174.900 0.015 0.000 1.179 60 G CA -0.145 44.948 45.100 -0.012 0.000 0.944 60 G HN 0.743 nan 8.290 nan 0.000 0.580 61 E N 0.392 120.606 120.200 0.024 0.000 2.338 61 E HA 0.429 4.808 4.350 0.049 0.000 0.272 61 E C 0.764 177.410 176.600 0.076 0.000 1.029 61 E CA -0.429 56.002 56.400 0.053 0.000 0.872 61 E CB 0.426 30.148 29.700 0.037 0.000 1.015 61 E HN 0.590 nan 8.360 nan 0.000 0.417 62 M N 5.305 124.983 119.600 0.129 0.000 2.146 62 M HA 0.229 4.738 4.480 0.049 0.000 0.352 62 M C -1.705 174.650 176.300 0.092 0.000 1.343 62 M CA -0.339 55.038 55.300 0.128 0.000 1.115 62 M CB 0.538 33.231 32.600 0.156 0.000 1.657 62 M HN 0.275 nan 8.290 nan 0.000 0.471 63 V N 7.149 127.107 119.914 0.073 0.000 2.525 63 V HA 0.418 4.567 4.120 0.049 0.000 0.299 63 V C -0.419 175.707 176.094 0.054 0.000 1.034 63 V CA -0.826 61.506 62.300 0.052 0.000 0.863 63 V CB 1.848 33.700 31.823 0.049 0.000 0.999 63 V HN 0.680 nan 8.190 nan 0.000 0.423 64 I N 6.399 126.988 120.570 0.032 0.000 2.297 64 I HA 0.397 4.596 4.170 0.049 0.000 0.291 64 I C -2.012 174.171 176.117 0.110 0.000 1.033 64 I CA -2.464 58.870 61.300 0.057 0.000 1.253 64 I CB 1.057 39.075 38.000 0.031 0.000 1.396 64 I HN 0.391 nan 8.210 nan 0.000 0.476 65 P HA 0.150 nan 4.420 nan 0.000 0.269 65 P C 0.024 177.444 177.300 0.201 0.000 1.217 65 P CA -0.300 62.891 63.100 0.152 0.000 0.783 65 P CB 0.537 32.328 31.700 0.153 0.000 0.898 66 R N 1.392 121.956 120.500 0.108 0.000 2.594 66 R HA 0.130 4.499 4.340 0.049 0.000 0.272 66 R C 1.567 177.824 176.300 -0.071 0.000 1.074 66 R CA -0.171 55.954 56.100 0.043 0.000 1.105 66 R CB 0.399 30.720 30.300 0.034 0.000 1.008 66 R HN 0.508 nan 8.270 nan 0.000 0.472 67 R N 1.453 121.747 120.500 -0.343 0.000 2.115 67 R HA -0.060 4.309 4.340 0.049 0.000 0.226 67 R C -0.201 175.646 176.300 -0.756 0.000 1.100 67 R CA 1.337 56.914 56.100 -0.872 0.000 0.980 67 R CB 0.251 29.826 30.300 -1.209 0.000 0.875 67 R HN 0.458 nan 8.270 nan 0.000 0.445 68 Y N -0.688 119.529 120.300 -0.138 0.000 2.468 68 Y HA 0.216 4.794 4.550 0.048 0.000 0.342 68 Y C 0.924 176.789 175.900 -0.058 0.000 1.021 68 Y CA -0.837 57.209 58.100 -0.089 0.000 1.079 68 Y CB 1.542 39.939 38.460 -0.105 0.000 1.226 68 Y HN -0.201 nan 8.280 nan 0.000 0.460 69 L N 0.875 122.160 121.223 0.104 0.000 2.187 69 L HA -0.127 4.243 4.340 0.049 0.000 0.213 69 L C 0.566 177.460 176.870 0.039 0.000 1.100 69 L CA 1.525 56.398 54.840 0.055 0.000 0.765 69 L CB -0.111 41.975 42.059 0.045 0.000 0.904 69 L HN 0.566 nan 8.230 nan 0.000 0.437 70 S N -1.443 114.278 115.700 0.036 0.000 2.563 70 S HA 0.532 5.031 4.470 0.049 0.000 0.279 70 S C -0.249 174.297 174.600 -0.091 0.000 1.155 70 S CA -0.071 58.118 58.200 -0.018 0.000 0.928 70 S CB 1.137 64.317 63.200 -0.033 0.000 1.107 70 S HN 0.542 nan 8.310 nan 0.000 0.462 71 G N 4.451 113.198 108.800 -0.089 0.000 2.593 71 G HA2 -0.238 3.752 3.960 0.049 0.000 0.237 71 G HA3 -0.238 3.752 3.960 0.049 0.000 0.237 71 G C 0.282 175.082 174.900 -0.167 0.000 1.312 71 G CA 0.224 45.222 45.100 -0.170 0.000 0.896 71 G HN 1.335 nan 8.290 nan 0.000 0.574 72 N N 0.909 119.436 118.700 -0.287 0.000 2.280 72 N HA 0.162 4.932 4.740 0.049 0.000 0.192 72 N C 0.663 175.763 175.510 -0.684 0.000 1.109 72 N CA 1.568 54.477 53.050 -0.234 0.000 0.855 72 N CB 0.334 38.786 38.487 -0.057 0.000 0.974 72 N HN 1.267 nan 8.380 nan 0.000 0.482 73 H N -3.793 114.762 119.070 -0.859 0.000 2.905 73 H HA 0.663 5.251 4.556 0.054 0.000 0.280 73 H C 0.490 175.444 175.328 -0.623 0.000 1.445 73 H CA -0.352 54.988 56.048 -1.180 0.000 1.165 73 H CB 0.760 30.204 29.762 -0.530 0.000 1.857 73 H HN 0.100 nan 8.280 nan 0.000 0.567 74 G N -0.624 108.122 108.800 -0.089 0.000 2.499 74 G HA2 -0.157 3.833 3.960 0.049 0.000 0.232 74 G HA3 -0.157 3.833 3.960 0.049 0.000 0.232 74 G C -2.325 172.686 174.900 0.184 0.000 1.251 74 G CA -0.583 44.573 45.100 0.093 0.000 0.917 74 G HN 0.789 nan 8.290 nan 0.000 0.580 75 P HA 0.374 nan 4.420 nan 0.000 0.261 75 P C 0.487 177.896 177.300 0.180 0.000 1.173 75 P CA 0.436 63.612 63.100 0.127 0.000 0.760 75 P CB 0.754 32.498 31.700 0.074 0.000 0.783 76 V N 0.768 120.752 119.914 0.116 0.000 2.686 76 V HA 0.427 4.577 4.120 0.049 0.000 0.295 76 V C 0.219 176.315 176.094 0.003 0.000 1.057 76 V CA -0.854 61.458 62.300 0.019 0.000 1.012 76 V CB 1.451 33.260 31.823 -0.023 0.000 1.006 76 V HN 0.395 nan 8.190 nan 0.000 0.477 77 N N 5.388 124.062 118.700 -0.044 0.000 2.408 77 N HA 0.405 5.175 4.740 0.049 0.000 0.257 77 N C -1.212 174.325 175.510 0.045 0.000 1.064 77 N CA -2.332 50.724 53.050 0.010 0.000 0.952 77 N CB 1.343 39.836 38.487 0.010 0.000 1.093 77 N HN 0.589 nan 8.380 nan 0.000 0.490 78 P HA -0.066 nan 4.420 nan 0.000 0.225 78 P C -0.025 177.313 177.300 0.063 0.000 1.148 78 P CA 0.869 64.001 63.100 0.052 0.000 0.779 78 P CB 0.543 32.265 31.700 0.037 0.000 0.780 79 D N -1.386 119.058 120.400 0.072 0.000 2.277 79 D HA -0.119 4.551 4.640 0.049 0.000 0.208 79 D C 1.855 178.208 176.300 0.088 0.000 0.962 79 D CA 0.578 54.619 54.000 0.068 0.000 0.865 79 D CB -0.685 40.154 40.800 0.064 0.000 0.939 79 D HN 0.240 nan 8.370 nan 0.000 0.510 80 Y N 1.890 122.187 120.300 -0.005 0.000 2.089 80 Y HA -0.251 4.330 4.550 0.051 0.000 0.282 80 Y C 2.371 178.280 175.900 0.014 0.000 1.139 80 Y CA 1.905 60.002 58.100 -0.005 0.000 1.123 80 Y CB 0.062 38.490 38.460 -0.053 0.000 0.980 80 Y HN -0.168 nan 8.280 nan 0.000 0.493 81 E N 0.285 120.486 120.200 0.001 0.000 2.049 81 E HA -0.228 4.152 4.350 0.049 0.000 0.198 81 E C -0.553 175.986 176.600 -0.102 0.000 1.007 81 E CA 2.512 58.869 56.400 -0.072 0.000 0.809 81 E CB -1.045 28.676 29.700 0.035 0.000 0.749 81 E HN 0.440 nan 8.360 nan 0.000 0.450 82 P HA -0.135 nan 4.420 nan 0.000 0.218 82 P C 1.297 178.575 177.300 -0.036 0.000 1.148 82 P CA 1.147 64.229 63.100 -0.030 0.000 0.822 82 P CB 0.115 31.810 31.700 -0.008 0.000 0.784 83 V N 0.937 120.819 119.914 -0.052 0.000 2.346 83 V HA -0.148 4.002 4.120 0.049 0.000 0.244 83 V C 2.927 179.060 176.094 0.065 0.000 1.037 83 V CA 1.894 64.200 62.300 0.011 0.000 1.029 83 V CB -1.234 30.612 31.823 0.038 0.000 0.663 83 V HN 0.016 nan 8.190 nan 0.000 0.454 84 V N -2.129 117.710 119.914 -0.125 0.000 2.626 84 V HA -0.183 3.967 4.120 0.049 0.000 0.252 84 V C 2.157 178.277 176.094 0.043 0.000 1.067 84 V CA 2.383 64.647 62.300 -0.060 0.000 1.081 84 V CB -1.404 30.196 31.823 -0.372 0.000 0.686 84 V HN 0.526 nan 8.190 nan 0.000 0.468 85 T N 1.460 116.006 114.554 -0.014 0.000 2.821 85 T HA -0.037 4.343 4.350 0.049 0.000 0.267 85 T C 1.936 176.667 174.700 0.052 0.000 1.046 85 T CA 1.698 63.810 62.100 0.020 0.000 1.139 85 T CB -0.345 68.523 68.868 -0.000 0.000 0.871 85 T HN 0.376 nan 8.240 nan 0.000 0.454 86 L N 0.439 121.674 121.223 0.020 0.000 2.013 86 L HA -0.143 4.226 4.340 0.049 0.000 0.212 86 L C 2.031 178.889 176.870 -0.021 0.000 1.073 86 L CA 2.125 56.943 54.840 -0.036 0.000 0.753 86 L CB -1.109 40.849 42.059 -0.168 0.000 0.890 86 L HN 0.343 nan 8.230 nan 0.000 0.432 87 Y N 0.141 120.545 120.300 0.173 0.000 2.200 87 Y HA -0.134 4.446 4.550 0.049 0.000 0.290 87 Y C 2.842 178.870 175.900 0.213 0.000 1.137 87 Y CA 1.395 59.624 58.100 0.215 0.000 1.163 87 Y CB -0.272 38.282 38.460 0.157 0.000 0.988 87 Y HN 0.158 nan 8.280 nan 0.000 0.518 88 R N -0.089 120.563 120.500 0.253 0.000 2.148 88 R HA -0.134 4.235 4.340 0.049 0.000 0.227 88 R C 1.369 177.753 176.300 0.139 0.000 1.103 88 R CA 1.385 57.582 56.100 0.161 0.000 0.983 88 R CB -0.172 30.182 30.300 0.090 0.000 0.874 88 R HN 0.324 nan 8.270 nan 0.000 0.451 89 D N 0.079 120.564 120.400 0.141 0.000 2.123 89 D HA -0.137 4.532 4.640 0.049 0.000 0.200 89 D C 1.465 177.844 176.300 0.132 0.000 0.976 89 D CA 0.813 54.882 54.000 0.116 0.000 0.831 89 D CB -0.195 40.667 40.800 0.103 0.000 0.974 89 D HN 0.063 nan 8.370 nan 0.000 0.469 90 F N 2.177 122.138 119.950 0.018 0.000 2.095 90 F HA -0.196 4.360 4.527 0.048 0.000 0.298 90 F C 2.049 177.820 175.800 -0.049 0.000 1.104 90 F CA 1.651 59.610 58.000 -0.069 0.000 1.232 90 F CB -0.092 38.780 39.000 -0.214 0.000 0.987 90 F HN -0.076 nan 8.300 nan 0.000 0.475 91 E N 0.069 120.294 120.200 0.041 0.000 2.072 91 E HA -0.230 4.149 4.350 0.049 0.000 0.191 91 E C 2.229 178.805 176.600 -0.039 0.000 0.985 91 E CA 1.205 57.578 56.400 -0.045 0.000 0.801 91 E CB -0.312 29.448 29.700 0.100 0.000 0.750 91 E HN 0.401 nan 8.360 nan 0.000 0.452 92 K N 1.094 121.522 120.400 0.047 0.000 2.057 92 K HA -0.145 4.205 4.320 0.049 0.000 0.207 92 K C 2.113 178.779 176.600 0.110 0.000 1.049 92 K CA 1.078 57.448 56.287 0.139 0.000 0.931 92 K CB -0.059 32.525 32.500 0.140 0.000 0.714 92 K HN 0.084 nan 8.250 nan 0.000 0.440 93 I N 0.663 121.244 120.570 0.019 0.000 2.252 93 I HA -0.245 3.955 4.170 0.049 0.000 0.245 93 I C 2.304 178.411 176.117 -0.016 0.000 1.102 93 I CA 0.886 62.197 61.300 0.019 0.000 1.385 93 I CB -0.182 37.826 38.000 0.013 0.000 1.064 93 I HN 0.122 nan 8.210 nan 0.000 0.414 94 S N 0.787 116.382 115.700 -0.175 0.000 2.359 94 S HA -0.195 4.304 4.470 0.049 0.000 0.224 94 S C 2.265 176.857 174.600 -0.012 0.000 1.035 94 S CA 1.529 59.614 58.200 -0.191 0.000 1.018 94 S CB -0.376 62.566 63.200 -0.430 0.000 0.876 94 S HN 0.549 nan 8.310 nan 0.000 0.448 95 A N 1.025 123.867 122.820 0.036 0.000 1.898 95 A HA -0.097 4.253 4.320 0.049 0.000 0.216 95 A C 2.324 180.052 177.584 0.240 0.000 1.181 95 A CA 2.008 54.121 52.037 0.127 0.000 0.620 95 A CB -1.292 17.736 19.000 0.046 0.000 0.819 95 A HN 0.481 nan 8.150 nan 0.000 0.442 96 T N 0.580 115.292 114.554 0.264 0.000 2.708 96 T HA -0.095 4.285 4.350 0.049 0.000 0.266 96 T C 1.801 176.581 174.700 0.134 0.000 1.037 96 T CA 1.516 63.739 62.100 0.206 0.000 1.146 96 T CB -0.390 68.555 68.868 0.127 0.000 0.865 96 T HN 0.374 nan 8.240 nan 0.000 0.435 97 L N 0.571 121.876 121.223 0.136 0.000 2.083 97 L HA 0.003 4.373 4.340 0.049 0.000 0.209 97 L C 3.001 179.951 176.870 0.132 0.000 1.083 97 L CA 1.272 56.184 54.840 0.120 0.000 0.752 97 L CB -0.981 41.164 42.059 0.143 0.000 0.899 97 L HN 0.354 nan 8.230 nan 0.000 0.433 98 G N -0.140 108.752 108.800 0.153 0.000 2.421 98 G HA2 -0.264 3.725 3.960 0.049 0.000 0.216 98 G HA3 -0.264 3.725 3.960 0.049 0.000 0.216 98 G C 1.335 176.361 174.900 0.211 0.000 1.171 98 G CA 0.943 46.164 45.100 0.202 0.000 0.775 98 G HN 0.435 nan 8.290 nan 0.000 0.543 99 N N -0.004 118.803 118.700 0.178 0.000 2.166 99 N HA -0.023 4.747 4.740 0.049 0.000 0.186 99 N C 2.252 177.788 175.510 0.042 0.000 1.019 99 N CA 0.544 53.679 53.050 0.141 0.000 0.856 99 N CB -0.141 38.455 38.487 0.181 0.000 0.993 99 N HN 0.235 nan 8.380 nan 0.000 0.426 100 L N -0.139 121.051 121.223 -0.055 0.000 2.046 100 L HA -0.200 4.169 4.340 0.049 0.000 0.208 100 L C 2.334 179.117 176.870 -0.144 0.000 1.077 100 L CA 1.140 55.808 54.840 -0.286 0.000 0.747 100 L CB -0.503 41.050 42.059 -0.843 0.000 0.896 100 L HN 0.267 nan 8.230 nan 0.000 0.432 101 Y N -0.101 120.161 120.300 -0.063 0.000 2.274 101 Y HA -0.237 4.342 4.550 0.049 0.000 0.290 101 Y C 2.305 178.241 175.900 0.060 0.000 1.145 101 Y CA 1.460 59.612 58.100 0.087 0.000 1.203 101 Y CB 0.004 38.538 38.460 0.124 0.000 0.984 101 Y HN -0.133 nan 8.280 nan 0.000 0.533 102 V N 0.123 120.033 119.914 -0.007 0.000 2.323 102 V HA -0.277 3.873 4.120 0.049 0.000 0.244 102 V C 2.622 178.654 176.094 -0.103 0.000 1.041 102 V CA 1.737 63.991 62.300 -0.077 0.000 1.025 102 V CB -1.381 30.458 31.823 0.026 0.000 0.656 102 V HN 0.545 nan 8.190 nan 0.000 0.451 103 A N 0.569 123.354 122.820 -0.058 0.000 1.898 103 A HA -0.193 4.156 4.320 0.049 0.000 0.216 103 A C 2.448 179.997 177.584 -0.059 0.000 1.181 103 A CA 2.550 54.560 52.037 -0.045 0.000 0.620 103 A CB -0.745 18.237 19.000 -0.030 0.000 0.819 103 A HN 0.625 nan 8.150 nan 0.000 0.442 104 T N -5.458 109.058 114.554 -0.063 0.000 3.039 104 T HA 0.398 4.777 4.350 0.049 0.000 0.250 104 T C 1.581 176.243 174.700 -0.063 0.000 1.052 104 T CA 1.217 63.306 62.100 -0.019 0.000 1.125 104 T CB 0.030 68.954 68.868 0.094 0.000 0.908 104 T HN 1.724 nan 8.240 nan 0.000 0.473 105 G N 1.870 110.554 108.800 -0.192 0.000 2.179 105 G HA2 -0.249 3.741 3.960 0.049 0.000 0.260 105 G HA3 -0.249 3.741 3.960 0.049 0.000 0.260 105 G C -0.029 174.802 174.900 -0.115 0.000 0.977 105 G CA 0.169 45.077 45.100 -0.320 0.000 0.641 105 G HN 0.685 nan 8.290 nan 0.000 0.533 106 K N 0.825 121.267 120.400 0.069 0.000 2.349 106 K HA 0.308 4.657 4.320 0.049 0.000 0.288 106 K C -1.478 175.268 176.600 0.244 0.000 1.058 106 K CA -1.388 54.977 56.287 0.130 0.000 0.953 106 K CB 1.326 33.882 32.500 0.094 0.000 0.997 106 K HN -0.006 nan 8.250 nan 0.000 0.477 107 P HA -0.204 nan 4.420 nan 0.000 0.220 107 P C 1.350 178.684 177.300 0.057 0.000 1.144 107 P CA 0.527 63.743 63.100 0.193 0.000 0.800 107 P CB 0.229 31.993 31.700 0.106 0.000 0.772 108 V N -1.337 118.531 119.914 -0.077 0.000 2.392 108 V HA -0.291 3.859 4.120 0.049 0.000 0.249 108 V C 1.785 177.737 176.094 -0.236 0.000 1.059 108 V CA 1.878 64.046 62.300 -0.221 0.000 1.051 108 V CB -1.078 30.506 31.823 -0.398 0.000 0.658 108 V HN 0.113 nan 8.190 nan 0.000 0.455 109 Y N 0.196 120.522 120.300 0.044 0.000 2.314 109 Y HA -0.005 4.575 4.550 0.050 0.000 0.293 109 Y C 2.498 178.399 175.900 0.002 0.000 1.129 109 Y CA 1.100 59.217 58.100 0.028 0.000 1.201 109 Y CB -0.520 38.001 38.460 0.102 0.000 0.999 109 Y HN 0.350 nan 8.280 nan 0.000 0.541 110 A N -0.327 122.540 122.820 0.077 0.000 1.930 110 A HA -0.151 4.199 4.320 0.049 0.000 0.217 110 A C 2.223 179.779 177.584 -0.045 0.000 1.175 110 A CA 2.035 54.008 52.037 -0.108 0.000 0.627 110 A CB -1.093 17.719 19.000 -0.314 0.000 0.815 110 A HN 0.356 nan 8.150 nan 0.000 0.443 111 T N -0.712 113.824 114.554 -0.030 0.000 2.746 111 T HA -0.183 4.197 4.350 0.049 0.000 0.267 111 T C 1.901 176.598 174.700 -0.006 0.000 1.039 111 T CA 1.588 63.675 62.100 -0.023 0.000 1.142 111 T CB -0.645 68.202 68.868 -0.034 0.000 0.866 111 T HN 0.571 nan 8.240 nan 0.000 0.444 112 c N 0.844 119.443 118.600 -0.001 0.000 2.429 112 c HA 0.035 4.634 4.570 0.049 0.000 0.277 112 c C 2.623 176.740 174.090 0.046 0.000 1.262 112 c CA 0.226 56.569 56.329 0.024 0.000 1.733 112 c CB -1.305 41.224 42.510 0.032 0.000 2.010 112 c HN 0.492 nan 8.230 nan 0.000 0.483 113 L N 0.611 121.861 121.223 0.045 0.000 2.017 113 L HA -0.098 4.271 4.340 0.049 0.000 0.208 113 L C 2.332 179.224 176.870 0.037 0.000 1.073 113 L CA 1.849 56.710 54.840 0.034 0.000 0.745 113 L CB -0.743 41.330 42.059 0.024 0.000 0.894 113 L HN 0.299 nan 8.230 nan 0.000 0.432 114 L N -0.291 120.948 121.223 0.028 0.000 2.042 114 L HA -0.241 4.129 4.340 0.049 0.000 0.210 114 L C 2.361 179.260 176.870 0.047 0.000 1.076 114 L CA 1.256 56.119 54.840 0.038 0.000 0.749 114 L CB -0.804 41.267 42.059 0.019 0.000 0.893 114 L HN 0.410 nan 8.230 nan 0.000 0.432 115 N N -0.149 118.576 118.700 0.042 0.000 2.120 115 N HA -0.230 4.539 4.740 0.049 0.000 0.188 115 N C 1.806 177.365 175.510 0.082 0.000 1.024 115 N CA 1.540 54.620 53.050 0.049 0.000 0.852 115 N CB -0.245 38.267 38.487 0.041 0.000 1.003 115 N HN 0.371 nan 8.380 nan 0.000 0.424 116 M N 0.497 120.157 119.600 0.100 0.000 2.077 116 M HA -0.070 4.440 4.480 0.049 0.000 0.261 116 M C 1.726 178.153 176.300 0.212 0.000 1.070 116 M CA 1.327 56.725 55.300 0.163 0.000 1.125 116 M CB -0.026 32.645 32.600 0.119 0.000 1.339 116 M HN 0.013 nan 8.290 nan 0.000 0.409 117 L N -0.075 121.230 121.223 0.138 0.000 2.141 117 L HA -0.203 4.166 4.340 0.049 0.000 0.209 117 L C 2.103 178.987 176.870 0.023 0.000 1.094 117 L CA 1.222 56.151 54.840 0.147 0.000 0.763 117 L CB -1.036 41.145 42.059 0.205 0.000 0.908 117 L HN 0.377 nan 8.230 nan 0.000 0.437 118 D N 0.503 120.922 120.400 0.032 0.000 2.178 118 D HA -0.208 4.462 4.640 0.049 0.000 0.201 118 D C 2.176 178.437 176.300 -0.065 0.000 0.980 118 D CA 1.118 55.099 54.000 -0.031 0.000 0.842 118 D CB 0.122 40.924 40.800 0.004 0.000 0.948 118 D HN 0.088 nan 8.370 nan 0.000 0.472 119 K N -0.898 119.521 120.400 0.031 0.000 2.057 119 K HA -0.139 4.210 4.320 0.049 0.000 0.206 119 K C 1.970 178.531 176.600 -0.066 0.000 1.050 119 K CA 0.979 57.279 56.287 0.022 0.000 0.935 119 K CB -0.194 32.383 32.500 0.129 0.000 0.715 119 K HN 0.195 nan 8.250 nan 0.000 0.439 120 W N 0.510 121.623 121.300 -0.310 0.000 2.418 120 W HA 0.038 4.727 4.660 0.049 0.000 0.292 120 W C 2.321 178.282 176.519 -0.930 0.000 1.213 120 W CA 1.025 58.082 57.345 -0.479 0.000 1.283 120 W CB -0.583 28.643 29.460 -0.389 0.000 1.119 120 W HN 0.169 nan 8.180 nan 0.000 0.542 121 A N 0.508 122.682 122.820 -1.077 0.000 1.873 121 A HA -0.195 4.154 4.320 0.049 0.000 0.215 121 A C 1.953 179.216 177.584 -0.536 0.000 1.186 121 A CA 1.732 52.955 52.037 -1.358 0.000 0.616 121 A CB -0.671 17.872 19.000 -0.763 0.000 0.823 121 A HN 0.260 nan 8.150 nan 0.000 0.442 122 K N -0.316 119.897 120.400 -0.312 0.000 2.152 122 K HA -0.089 4.261 4.320 0.049 0.000 0.206 122 K C 1.791 178.300 176.600 -0.152 0.000 1.048 122 K CA 1.145 57.330 56.287 -0.169 0.000 0.933 122 K CB -0.265 32.164 32.500 -0.119 0.000 0.721 122 K HN 0.445 nan 8.250 nan 0.000 0.447 123 A N 1.035 123.735 122.820 -0.200 0.000 2.251 123 A HA -0.021 4.328 4.320 0.049 0.000 0.209 123 A C -0.323 177.203 177.584 -0.097 0.000 1.187 123 A CA 0.184 52.123 52.037 -0.163 0.000 0.823 123 A CB 0.053 18.910 19.000 -0.237 0.000 0.846 123 A HN 0.297 nan 8.150 nan 0.000 0.486 124 D N -0.924 119.435 120.400 -0.069 0.000 2.708 124 D HA -0.173 4.497 4.640 0.049 0.000 0.236 124 D C 0.468 176.906 176.300 0.228 0.000 1.146 124 D CA 1.032 55.097 54.000 0.108 0.000 0.662 124 D CB -1.610 39.239 40.800 0.081 0.000 1.059 124 D HN 0.709 nan 8.370 nan 0.000 0.428 125 A N -0.424 122.551 122.820 0.259 0.000 2.406 125 A HA 0.463 4.813 4.320 0.049 0.000 0.243 125 A C 1.647 179.585 177.584 0.590 0.000 1.082 125 A CA 0.337 52.581 52.037 0.346 0.000 0.786 125 A CB 0.328 19.489 19.000 0.269 0.000 1.029 125 A HN 0.629 nan 8.150 nan 0.000 0.495 126 L N -0.948 120.537 121.223 0.437 0.000 4.232 126 L HA -0.244 4.126 4.340 0.049 0.000 0.415 126 L C 0.657 177.787 176.870 0.434 0.000 1.168 126 L CA 0.414 55.465 54.840 0.352 0.000 0.966 126 L CB -2.031 40.200 42.059 0.286 0.000 2.052 126 L HN 0.738 nan 8.230 nan 0.000 0.887 127 L N -1.732 119.757 121.223 0.444 0.000 2.730 127 L HA 0.269 4.638 4.340 0.049 0.000 0.236 127 L C 0.904 177.885 176.870 0.185 0.000 1.061 127 L CA 0.198 55.252 54.840 0.357 0.000 0.898 127 L CB 0.283 42.455 42.059 0.189 0.000 1.270 127 L HN 0.240 nan 8.230 nan 0.000 0.500 128 N N 0.952 119.779 118.700 0.212 0.000 2.501 128 N HA 0.428 5.197 4.740 0.049 0.000 0.245 128 N C -1.431 174.179 175.510 0.166 0.000 0.974 128 N CA -0.026 53.060 53.050 0.060 0.000 0.941 128 N CB 1.277 39.791 38.487 0.045 0.000 1.122 128 N HN 0.094 nan 8.380 nan 0.000 0.507 129 Y N -1.690 118.636 120.300 0.044 0.000 2.779 129 Y HA 0.330 4.910 4.550 0.050 0.000 0.340 129 Y C -1.213 174.632 175.900 -0.091 0.000 1.252 129 Y CA -1.413 56.673 58.100 -0.022 0.000 1.072 129 Y CB 0.729 39.169 38.460 -0.033 0.000 1.343 129 Y HN 0.049 nan 8.280 nan 0.000 0.450 130 D N 3.388 123.821 120.400 0.055 0.000 2.316 130 D HA 0.255 4.924 4.640 0.049 0.000 0.245 130 D C -1.684 174.518 176.300 -0.162 0.000 1.171 130 D CA -2.424 51.515 54.000 -0.102 0.000 0.856 130 D CB 1.612 42.369 40.800 -0.072 0.000 1.090 130 D HN 0.437 nan 8.370 nan 0.000 0.476 131 P HA -0.102 nan 4.420 nan 0.000 0.228 131 P C 0.579 177.392 177.300 -0.810 0.000 1.151 131 P CA 0.559 63.078 63.100 -0.968 0.000 0.770 131 P CB 0.442 30.972 31.700 -1.950 0.000 0.786 132 K N 0.160 120.279 120.400 -0.468 0.000 2.404 132 K HA 0.135 4.484 4.320 0.049 0.000 0.194 132 K C 1.308 177.771 176.600 -0.227 0.000 1.023 132 K CA 0.231 56.314 56.287 -0.339 0.000 1.094 132 K CB 0.205 32.573 32.500 -0.221 0.000 0.841 132 K HN 0.292 nan 8.250 nan 0.000 0.523 133 S N -0.628 114.947 115.700 -0.208 0.000 2.767 133 S HA 0.176 4.676 4.470 0.049 0.000 0.300 133 S C 1.163 175.660 174.600 -0.172 0.000 1.123 133 S CA -0.601 57.524 58.200 -0.125 0.000 0.992 133 S CB 1.810 64.971 63.200 -0.064 0.000 1.138 133 S HN -0.041 nan 8.310 nan 0.000 0.550 134 Q N 0.908 120.672 119.800 -0.060 0.000 2.226 134 Q HA -0.019 4.350 4.340 0.049 0.000 0.204 134 Q C 1.910 177.837 176.000 -0.123 0.000 0.975 134 Q CA 1.981 57.788 55.803 0.006 0.000 0.866 134 Q CB -0.954 27.860 28.738 0.127 0.000 0.915 134 Q HN 0.723 nan 8.270 nan 0.000 0.440 135 S N -0.411 115.189 115.700 -0.167 0.000 2.387 135 S HA -0.172 4.327 4.470 0.049 0.000 0.230 135 S C 1.052 175.349 174.600 -0.505 0.000 1.035 135 S CA 1.122 59.139 58.200 -0.306 0.000 1.014 135 S CB -0.587 62.472 63.200 -0.235 0.000 0.836 135 S HN 0.674 nan 8.310 nan 0.000 0.466 136 W N 1.599 122.481 121.300 -0.697 0.000 2.338 136 W HA -0.161 4.528 4.660 0.048 0.000 0.304 136 W C 1.531 177.639 176.519 -0.684 0.000 1.212 136 W CA 1.052 57.937 57.345 -0.767 0.000 1.264 136 W CB -0.725 28.289 29.460 -0.743 0.000 1.142 136 W HN 0.350 nan 8.180 nan 0.000 0.512 137 Y N -0.055 119.915 120.300 -0.551 0.000 2.263 137 Y HA -0.145 4.437 4.550 0.053 0.000 0.292 137 Y C 2.526 177.850 175.900 -0.960 0.000 1.130 137 Y CA 1.662 59.200 58.100 -0.938 0.000 1.179 137 Y CB -1.556 36.395 38.460 -0.849 0.000 0.998 137 Y HN 0.010 nan 8.280 nan 0.000 0.532 138 Q N 0.547 120.114 119.800 -0.389 0.000 2.124 138 Q HA -0.112 4.257 4.340 0.049 0.000 0.202 138 Q C 2.185 178.034 176.000 -0.252 0.000 0.977 138 Q CA 1.658 57.337 55.803 -0.207 0.000 0.850 138 Q CB -0.592 27.957 28.738 -0.315 0.000 0.901 138 Q HN 0.314 nan 8.270 nan 0.000 0.429 139 V N 1.827 121.506 119.914 -0.392 0.000 2.287 139 V HA -0.304 3.845 4.120 0.049 0.000 0.248 139 V C 2.322 178.276 176.094 -0.234 0.000 1.053 139 V CA 2.317 64.438 62.300 -0.297 0.000 1.027 139 V CB -1.034 30.552 31.823 -0.396 0.000 0.646 139 V HN 0.684 nan 8.190 nan 0.000 0.447 140 E N -0.705 119.261 120.200 -0.390 0.000 2.118 140 E HA -0.270 4.110 4.350 0.049 0.000 0.195 140 E C 2.094 178.619 176.600 -0.124 0.000 0.992 140 E CA 1.895 58.106 56.400 -0.316 0.000 0.804 140 E CB -0.377 29.034 29.700 -0.483 0.000 0.741 140 E HN 0.677 nan 8.360 nan 0.000 0.458 141 W N 1.381 122.603 121.300 -0.130 0.000 2.441 141 W HA 0.111 4.800 4.660 0.047 0.000 0.302 141 W C 2.628 179.141 176.519 -0.010 0.000 1.191 141 W CA 0.788 58.058 57.345 -0.125 0.000 1.327 141 W CB -0.939 28.391 29.460 -0.217 0.000 1.128 141 W HN 0.128 nan 8.180 nan 0.000 0.522 142 S N 0.416 116.271 115.700 0.259 0.000 2.387 142 S HA -0.026 4.473 4.470 0.049 0.000 0.226 142 S C 2.064 176.815 174.600 0.251 0.000 1.026 142 S CA 1.341 59.725 58.200 0.307 0.000 0.972 142 S CB -0.494 62.903 63.200 0.328 0.000 0.814 142 S HN 0.176 nan 8.310 nan 0.000 0.477 143 A N 1.662 124.538 122.820 0.094 0.000 1.898 143 A HA 0.156 4.505 4.320 0.049 0.000 0.216 143 A C 2.348 179.912 177.584 -0.033 0.000 1.181 143 A CA 1.617 53.645 52.037 -0.014 0.000 0.620 143 A CB -1.086 17.840 19.000 -0.124 0.000 0.819 143 A HN 0.495 nan 8.150 nan 0.000 0.442 144 A N -0.887 121.920 122.820 -0.020 0.000 1.902 144 A HA -0.095 4.254 4.320 0.049 0.000 0.217 144 A C 2.307 179.858 177.584 -0.054 0.000 1.181 144 A CA 2.343 54.303 52.037 -0.129 0.000 0.623 144 A CB -1.365 17.644 19.000 0.015 0.000 0.818 144 A HN 0.427 nan 8.150 nan 0.000 0.443 145 T N 0.392 115.033 114.554 0.145 0.000 2.684 145 T HA -0.093 4.287 4.350 0.049 0.000 0.267 145 T C 2.201 176.953 174.700 0.088 0.000 1.036 145 T CA 1.834 64.042 62.100 0.180 0.000 1.148 145 T CB -0.478 68.459 68.868 0.115 0.000 0.863 145 T HN 0.612 nan 8.240 nan 0.000 0.436 146 A N 1.278 124.120 122.820 0.036 0.000 1.898 146 A HA 0.232 4.581 4.320 0.049 0.000 0.216 146 A C 2.645 180.249 177.584 0.033 0.000 1.181 146 A CA 1.721 53.759 52.037 0.001 0.000 0.620 146 A CB -1.057 18.011 19.000 0.113 0.000 0.819 146 A HN 0.505 nan 8.150 nan 0.000 0.442 147 A N -1.043 121.759 122.820 -0.031 0.000 1.933 147 A HA 0.005 4.355 4.320 0.049 0.000 0.218 147 A C 1.910 179.468 177.584 -0.042 0.000 1.175 147 A CA 1.531 53.516 52.037 -0.086 0.000 0.628 147 A CB -0.722 18.146 19.000 -0.221 0.000 0.814 147 A HN 0.425 nan 8.150 nan 0.000 0.444 148 F N 0.244 120.200 119.950 0.009 0.000 2.102 148 F HA -0.107 4.449 4.527 0.049 0.000 0.298 148 F C 2.828 178.741 175.800 0.188 0.000 1.105 148 F CA 0.773 58.771 58.000 -0.004 0.000 1.239 148 F CB -0.910 37.932 39.000 -0.263 0.000 0.991 148 F HN 0.262 nan 8.300 nan 0.000 0.474 149 A N -0.206 122.801 122.820 0.311 0.000 1.883 149 A HA -0.186 4.163 4.320 0.049 0.000 0.217 149 A C 2.156 179.852 177.584 0.186 0.000 1.186 149 A CA 1.715 53.897 52.037 0.241 0.000 0.624 149 A CB -1.213 17.863 19.000 0.127 0.000 0.822 149 A HN 0.340 nan 8.150 nan 0.000 0.444 150 L N 0.932 122.233 121.223 0.130 0.000 2.083 150 L HA -0.133 4.236 4.340 0.049 0.000 0.209 150 L C 2.719 179.649 176.870 0.100 0.000 1.083 150 L CA 2.606 57.495 54.840 0.083 0.000 0.752 150 L CB -0.620 41.484 42.059 0.075 0.000 0.899 150 L HN 0.529 nan 8.230 nan 0.000 0.433 151 S N -2.026 113.770 115.700 0.161 0.000 2.440 151 S HA -0.206 4.293 4.470 0.049 0.000 0.238 151 S C 1.878 176.582 174.600 0.173 0.000 1.010 151 S CA 1.421 59.726 58.200 0.174 0.000 0.972 151 S CB -1.402 61.952 63.200 0.256 0.000 0.774 151 S HN 0.692 nan 8.310 nan 0.000 0.501 152 T N -0.005 114.667 114.554 0.198 0.000 3.088 152 T HA 0.190 4.569 4.350 0.049 0.000 0.259 152 T C 1.346 176.166 174.700 0.200 0.000 1.122 152 T CA 0.576 62.794 62.100 0.196 0.000 1.095 152 T CB -0.560 68.462 68.868 0.256 0.000 0.930 152 T HN 0.732 nan 8.240 nan 0.000 0.508 153 M N -1.364 118.255 119.600 0.031 0.000 2.692 153 M HA 0.524 5.033 4.480 0.049 0.000 0.372 153 M C 0.914 177.188 176.300 -0.044 0.000 1.192 153 M CA -0.455 54.760 55.300 -0.142 0.000 0.928 153 M CB 0.344 32.620 32.600 -0.541 0.000 1.366 153 M HN -0.093 nan 8.290 nan 0.000 0.517 154 M N 0.957 120.575 119.600 0.029 0.000 2.562 154 M HA 0.178 4.688 4.480 0.049 0.000 0.257 154 M C 1.570 177.892 176.300 0.037 0.000 1.099 154 M CA 0.849 56.168 55.300 0.031 0.000 1.099 154 M CB -0.522 32.103 32.600 0.042 0.000 1.427 154 M HN 0.611 nan 8.290 nan 0.000 0.489 155 A N -0.483 122.372 122.820 0.058 0.000 2.430 155 A HA 0.154 4.504 4.320 0.049 0.000 0.243 155 A C 0.473 178.104 177.584 0.077 0.000 1.254 155 A CA -0.165 51.910 52.037 0.064 0.000 0.914 155 A CB -0.125 18.918 19.000 0.072 0.000 0.998 155 A HN 0.248 nan 8.150 nan 0.000 0.515 156 E N 1.920 122.163 120.200 0.072 0.000 2.217 156 E HA 0.208 4.588 4.350 0.049 0.000 0.279 156 E C -1.341 175.289 176.600 0.049 0.000 1.068 156 E CA -2.134 54.318 56.400 0.087 0.000 0.882 156 E CB 0.890 30.606 29.700 0.027 0.000 1.039 156 E HN 0.257 nan 8.360 nan 0.000 0.418 157 P HA -0.044 nan 4.420 nan 0.000 0.221 157 P C -0.324 176.995 177.300 0.031 0.000 1.155 157 P CA 0.483 63.606 63.100 0.039 0.000 0.812 157 P CB 0.381 32.104 31.700 0.039 0.000 0.801 158 N N 0.833 119.557 118.700 0.039 0.000 3.303 158 N HA 0.209 4.979 4.740 0.049 0.000 0.304 158 N C -0.461 175.059 175.510 0.017 0.000 1.302 158 N CA 0.189 53.256 53.050 0.029 0.000 1.213 158 N CB 0.448 38.957 38.487 0.036 0.000 1.481 158 N HN 0.056 nan 8.380 nan 0.000 0.546 159 V N -0.114 119.805 119.914 0.009 0.000 3.120 159 V HA 0.105 4.255 4.120 0.049 0.000 0.303 159 V C -1.121 174.974 176.094 0.002 0.000 1.238 159 V CA -1.039 61.260 62.300 -0.002 0.000 1.008 159 V CB 2.955 34.767 31.823 -0.019 0.000 1.064 159 V HN 0.187 nan 8.190 nan 0.000 0.434 160 D N 2.912 123.313 120.400 0.002 0.000 2.356 160 D HA 0.002 4.671 4.640 0.049 0.000 0.272 160 D C 1.422 177.728 176.300 0.011 0.000 1.337 160 D CA 0.817 54.821 54.000 0.007 0.000 0.970 160 D CB 1.558 42.362 40.800 0.007 0.000 1.092 160 D HN 0.880 nan 8.370 nan 0.000 0.516 161 T N 1.460 116.022 114.554 0.012 0.000 2.833 161 T HA -0.116 4.263 4.350 0.049 0.000 0.269 161 T C 1.833 176.545 174.700 0.021 0.000 1.054 161 T CA 0.944 63.054 62.100 0.016 0.000 1.135 161 T CB -0.024 68.854 68.868 0.016 0.000 0.869 161 T HN 0.318 nan 8.240 nan 0.000 0.466 162 A N 1.048 123.880 122.820 0.019 0.000 1.968 162 A HA -0.021 4.328 4.320 0.049 0.000 0.217 162 A C 2.427 180.027 177.584 0.027 0.000 1.169 162 A CA 1.504 53.554 52.037 0.022 0.000 0.638 162 A CB -0.791 18.219 19.000 0.017 0.000 0.812 162 A HN 0.642 nan 8.150 nan 0.000 0.446 163 Q N -0.454 119.361 119.800 0.025 0.000 2.049 163 Q HA -0.170 4.200 4.340 0.049 0.000 0.198 163 Q C 2.324 178.350 176.000 0.044 0.000 0.971 163 Q CA 1.513 57.333 55.803 0.029 0.000 0.833 163 Q CB -0.155 28.596 28.738 0.021 0.000 0.896 163 Q HN 0.659 nan 8.270 nan 0.000 0.434 164 R N 0.300 120.824 120.500 0.040 0.000 2.105 164 R HA -0.174 4.195 4.340 0.049 0.000 0.239 164 R C 1.885 178.225 176.300 0.066 0.000 1.135 164 R CA 1.849 57.979 56.100 0.050 0.000 0.967 164 R CB -0.013 30.306 30.300 0.031 0.000 0.861 164 R HN 0.364 nan 8.270 nan 0.000 0.442 165 E N -0.144 120.089 120.200 0.055 0.000 2.077 165 E HA -0.238 4.141 4.350 0.049 0.000 0.193 165 E C 2.117 178.767 176.600 0.082 0.000 0.989 165 E CA 1.041 57.477 56.400 0.060 0.000 0.800 165 E CB -0.138 29.589 29.700 0.045 0.000 0.746 165 E HN 0.328 nan 8.360 nan 0.000 0.452 166 R N 0.937 121.485 120.500 0.080 0.000 2.081 166 R HA -0.135 4.235 4.340 0.049 0.000 0.235 166 R C 2.277 178.677 176.300 0.167 0.000 1.131 166 R CA 1.203 57.361 56.100 0.097 0.000 0.960 166 R CB -0.117 30.219 30.300 0.060 0.000 0.856 166 R HN 0.011 nan 8.270 nan 0.000 0.436 167 V N 0.332 120.351 119.914 0.175 0.000 2.307 167 V HA -0.206 3.943 4.120 0.049 0.000 0.245 167 V C 2.399 178.695 176.094 0.336 0.000 1.045 167 V CA 1.568 64.048 62.300 0.301 0.000 1.024 167 V CB -0.216 31.750 31.823 0.239 0.000 0.651 167 V HN 0.194 nan 8.190 nan 0.000 0.449 168 V N -0.294 119.736 119.914 0.194 0.000 2.343 168 V HA -0.291 3.859 4.120 0.049 0.000 0.247 168 V C 2.437 178.606 176.094 0.124 0.000 1.051 168 V CA 2.042 64.421 62.300 0.132 0.000 1.036 168 V CB -0.713 31.160 31.823 0.082 0.000 0.654 168 V HN 0.525 nan 8.190 nan 0.000 0.451 169 K N -1.342 119.145 120.400 0.145 0.000 2.097 169 K HA -0.239 4.110 4.320 0.049 0.000 0.206 169 K C 1.939 178.643 176.600 0.175 0.000 1.049 169 K CA 1.892 58.256 56.287 0.128 0.000 0.933 169 K CB -0.293 32.279 32.500 0.120 0.000 0.717 169 K HN 0.645 nan 8.250 nan 0.000 0.442 170 W N 1.806 123.139 121.300 0.055 0.000 2.354 170 W HA -0.170 4.519 4.660 0.049 0.000 0.315 170 W C 1.413 177.979 176.519 0.080 0.000 1.206 170 W CA 1.244 58.632 57.345 0.071 0.000 1.290 170 W CB -0.528 28.988 29.460 0.092 0.000 1.152 170 W HN -0.085 nan 8.180 nan 0.000 0.489 171 L N 1.013 122.112 121.223 -0.208 0.000 2.079 171 L HA -0.282 4.088 4.340 0.049 0.000 0.210 171 L C 2.719 179.445 176.870 -0.240 0.000 1.081 171 L CA 1.802 56.383 54.840 -0.432 0.000 0.752 171 L CB -1.157 40.776 42.059 -0.209 0.000 0.896 171 L HN 0.227 nan 8.230 nan 0.000 0.433 172 N N 0.647 119.289 118.700 -0.097 0.000 2.120 172 N HA -0.201 4.569 4.740 0.049 0.000 0.188 172 N C 1.997 177.473 175.510 -0.056 0.000 1.024 172 N CA 1.397 54.415 53.050 -0.054 0.000 0.852 172 N CB 0.070 38.553 38.487 -0.005 0.000 1.003 172 N HN 0.317 nan 8.380 nan 0.000 0.424 173 R N 0.223 120.695 120.500 -0.046 0.000 2.081 173 R HA -0.043 4.327 4.340 0.049 0.000 0.235 173 R C 2.340 178.625 176.300 -0.026 0.000 1.131 173 R CA 0.993 57.083 56.100 -0.016 0.000 0.960 173 R CB -0.341 29.979 30.300 0.034 0.000 0.856 173 R HN 0.083 nan 8.270 nan 0.000 0.436 174 V N 1.125 120.951 119.914 -0.146 0.000 2.255 174 V HA -0.289 3.861 4.120 0.049 0.000 0.247 174 V C 2.470 178.547 176.094 -0.029 0.000 1.051 174 V CA 2.137 64.367 62.300 -0.116 0.000 1.018 174 V CB -0.740 30.845 31.823 -0.396 0.000 0.641 174 V HN 0.431 nan 8.190 nan 0.000 0.445 175 A N -0.312 122.451 122.820 -0.095 0.000 1.898 175 A HA -0.196 4.154 4.320 0.049 0.000 0.216 175 A C 2.357 179.897 177.584 -0.074 0.000 1.181 175 A CA 1.642 53.630 52.037 -0.081 0.000 0.620 175 A CB -0.482 18.461 19.000 -0.096 0.000 0.819 175 A HN 0.512 nan 8.150 nan 0.000 0.442 176 R N -1.657 118.811 120.500 -0.053 0.000 2.096 176 R HA -0.164 4.205 4.340 0.049 0.000 0.235 176 R C 2.257 178.546 176.300 -0.018 0.000 1.127 176 R CA 1.648 57.704 56.100 -0.073 0.000 0.968 176 R CB -0.509 29.765 30.300 -0.043 0.000 0.861 176 R HN 0.768 nan 8.270 nan 0.000 0.440 177 H N 0.745 119.801 119.070 -0.024 0.000 2.333 177 H HA -0.047 4.539 4.556 0.050 0.000 0.302 177 H C 2.185 177.662 175.328 0.249 0.000 1.075 177 H CA 1.448 57.533 56.048 0.061 0.000 1.348 177 H CB 0.029 29.852 29.762 0.103 0.000 1.393 177 H HN 0.026 nan 8.280 nan 0.000 0.509 178 Q N 0.018 119.937 119.800 0.198 0.000 2.084 178 Q HA -0.118 4.251 4.340 0.049 0.000 0.202 178 Q C 1.949 178.138 176.000 0.314 0.000 0.978 178 Q CA 2.167 58.150 55.803 0.299 0.000 0.844 178 Q CB -0.344 28.455 28.738 0.101 0.000 0.898 178 Q HN 0.699 nan 8.270 nan 0.000 0.426 179 T N -2.110 112.427 114.554 -0.028 0.000 3.148 179 T HA 0.011 4.391 4.350 0.049 0.000 0.253 179 T C 1.766 176.286 174.700 -0.299 0.000 1.134 179 T CA 0.858 62.787 62.100 -0.285 0.000 1.051 179 T CB -0.153 68.161 68.868 -0.923 0.000 0.959 179 T HN 0.263 nan 8.240 nan 0.000 0.525 180 S N 0.407 115.980 115.700 -0.211 0.000 2.453 180 S HA 0.160 4.660 4.470 0.049 0.000 0.231 180 S C 0.235 174.615 174.600 -0.367 0.000 1.005 180 S CA -0.431 57.560 58.200 -0.350 0.000 0.949 180 S CB -0.850 62.074 63.200 -0.459 0.000 0.774 180 S HN 0.465 nan 8.310 nan 0.000 0.510 181 F N 2.566 122.477 119.950 -0.066 0.000 2.410 181 F HA 0.437 4.994 4.527 0.050 0.000 0.348 181 F C -1.398 174.441 175.800 0.065 0.000 1.106 181 F CA -2.309 55.615 58.000 -0.126 0.000 1.163 181 F CB 0.604 39.326 39.000 -0.463 0.000 1.129 181 F HN -0.023 nan 8.300 nan 0.000 0.516 182 P HA 0.128 nan 4.420 nan 0.000 0.218 182 P C 0.306 177.754 177.300 0.247 0.000 1.152 182 P CA 1.060 64.281 63.100 0.200 0.000 0.826 182 P CB 0.167 31.927 31.700 0.101 0.000 0.790 183 G N -1.335 107.534 108.800 0.114 0.000 2.746 183 G HA2 0.143 4.132 3.960 0.049 0.000 0.685 183 G HA3 0.143 4.132 3.960 0.049 0.000 0.685 183 G C 0.258 175.203 174.900 0.075 0.000 1.350 183 G CA -0.805 44.386 45.100 0.152 0.000 0.837 183 G HN 0.425 nan 8.290 nan 0.000 0.564 184 G N -1.347 107.498 108.800 0.074 0.000 2.546 184 G HA2 0.462 4.452 3.960 0.049 0.000 0.239 184 G HA3 0.462 4.452 3.960 0.049 0.000 0.239 184 G C 0.814 175.737 174.900 0.037 0.000 1.476 184 G CA 0.871 45.995 45.100 0.041 0.000 1.064 184 G HN 0.660 nan 8.290 nan 0.000 0.561 185 D N -0.733 119.683 120.400 0.027 0.000 2.219 185 D HA -0.083 4.587 4.640 0.049 0.000 0.205 185 D C 2.578 178.859 176.300 -0.031 0.000 0.970 185 D CA 1.912 55.925 54.000 0.020 0.000 0.851 185 D CB 0.119 40.943 40.800 0.040 0.000 0.943 185 D HN 0.431 nan 8.370 nan 0.000 0.488 186 T N -2.571 111.957 114.554 -0.043 0.000 3.087 186 T HA -0.043 4.336 4.350 0.049 0.000 0.237 186 T C 2.036 176.645 174.700 -0.152 0.000 0.990 186 T CA 0.853 62.860 62.100 -0.156 0.000 1.160 186 T CB -0.384 68.449 68.868 -0.060 0.000 0.923 186 T HN 0.009 nan 8.240 nan 0.000 0.442 187 S N 1.754 117.465 115.700 0.019 0.000 2.500 187 S HA -0.134 4.365 4.470 0.049 0.000 0.239 187 S C 2.343 177.008 174.600 0.107 0.000 0.989 187 S CA 0.938 59.212 58.200 0.123 0.000 0.951 187 S CB -1.699 61.697 63.200 0.327 0.000 0.759 187 S HN 0.889 nan 8.310 nan 0.000 0.523 188 C N -0.337 118.993 119.300 0.051 0.000 2.450 188 C HA 0.242 4.731 4.460 0.049 0.000 0.279 188 C C 2.036 177.011 174.990 -0.024 0.000 1.335 188 C CA 0.104 59.162 59.018 0.066 0.000 1.749 188 C CB -1.778 25.988 27.740 0.043 0.000 1.963 188 C HN 0.705 nan 8.230 nan 0.000 0.501 189 C N 1.183 120.381 119.300 -0.169 0.000 3.911 189 C HA 0.285 4.774 4.460 0.049 0.000 0.318 189 C C 0.958 175.731 174.990 -0.363 0.000 1.643 189 C CA -0.332 58.558 59.018 -0.213 0.000 1.845 189 C CB -1.715 25.940 27.740 -0.142 0.000 2.981 189 C HN 0.846 nan 8.230 nan 0.000 0.656 190 N N 2.417 120.823 118.700 -0.490 0.000 2.547 190 N HA 0.056 4.826 4.740 0.049 0.000 0.301 190 N C 0.699 175.612 175.510 -0.996 0.000 1.328 190 N CA 0.455 53.205 53.050 -0.500 0.000 0.932 190 N CB -0.491 37.813 38.487 -0.304 0.000 1.104 190 N HN 0.320 nan 8.380 nan 0.000 0.548 191 N N -1.370 116.905 118.700 -0.708 0.000 2.272 191 N HA -0.226 4.544 4.740 0.049 0.000 0.185 191 N C 1.270 176.493 175.510 -0.480 0.000 1.014 191 N CA 1.315 53.927 53.050 -0.731 0.000 0.870 191 N CB -0.476 37.921 38.487 -0.150 0.000 0.975 191 N HN 0.433 nan 8.380 nan 0.000 0.433 192 H N -0.194 118.743 119.070 -0.222 0.000 2.387 192 H HA -0.044 4.541 4.556 0.050 0.000 0.299 192 H C 2.076 177.296 175.328 -0.180 0.000 1.090 192 H CA 1.398 57.388 56.048 -0.096 0.000 1.332 192 H CB -0.357 29.295 29.762 -0.183 0.000 1.386 192 H HN 0.429 nan 8.280 nan 0.000 0.516 193 S N 0.251 115.807 115.700 -0.241 0.000 2.382 193 S HA -0.161 4.339 4.470 0.049 0.000 0.228 193 S C 1.843 176.390 174.600 -0.087 0.000 1.027 193 S CA 1.050 59.154 58.200 -0.160 0.000 0.991 193 S CB -0.223 62.841 63.200 -0.226 0.000 0.823 193 S HN 0.338 nan 8.310 nan 0.000 0.469 194 Y N -0.440 119.765 120.300 -0.157 0.000 2.263 194 Y HA 0.100 4.679 4.550 0.048 0.000 0.292 194 Y C 2.041 177.813 175.900 -0.214 0.000 1.130 194 Y CA -0.451 57.483 58.100 -0.277 0.000 1.179 194 Y CB -1.417 36.756 38.460 -0.478 0.000 0.998 194 Y HN 0.365 nan 8.280 nan 0.000 0.532 195 W N 0.740 122.017 121.300 -0.037 0.000 2.358 195 W HA -0.097 4.590 4.660 0.045 0.000 0.303 195 W C 2.441 178.944 176.519 -0.027 0.000 1.208 195 W CA 1.119 58.450 57.345 -0.024 0.000 1.274 195 W CB -0.304 29.126 29.460 -0.050 0.000 1.138 195 W HN -0.147 nan 8.180 nan 0.000 0.515 196 R N -0.106 120.505 120.500 0.185 0.000 2.120 196 R HA -0.086 4.283 4.340 0.049 0.000 0.234 196 R C 2.428 178.905 176.300 0.295 0.000 1.123 196 R CA 1.250 57.453 56.100 0.173 0.000 0.975 196 R CB -1.062 29.375 30.300 0.228 0.000 0.866 196 R HN 0.310 nan 8.270 nan 0.000 0.446 197 G N 1.818 110.743 108.800 0.208 0.000 2.421 197 G HA2 -0.335 3.655 3.960 0.049 0.000 0.216 197 G HA3 -0.335 3.655 3.960 0.049 0.000 0.216 197 G C 1.392 176.344 174.900 0.086 0.000 1.171 197 G CA 0.840 46.012 45.100 0.119 0.000 0.775 197 G HN 0.486 nan 8.290 nan 0.000 0.543 198 Q N 0.156 119.995 119.800 0.065 0.000 2.167 198 Q HA -0.010 4.359 4.340 0.049 0.000 0.202 198 Q C 2.178 178.188 176.000 0.017 0.000 0.970 198 Q CA 1.655 57.494 55.803 0.059 0.000 0.855 198 Q CB -0.395 28.416 28.738 0.121 0.000 0.911 198 Q HN 0.630 nan 8.270 nan 0.000 0.438 199 E N 0.886 121.117 120.200 0.053 0.000 2.051 199 E HA -0.223 4.157 4.350 0.049 0.000 0.192 199 E C 1.950 178.537 176.600 -0.023 0.000 0.991 199 E CA 1.263 57.648 56.400 -0.024 0.000 0.799 199 E CB -0.246 29.454 29.700 0.000 0.000 0.748 199 E HN 0.492 nan 8.360 nan 0.000 0.449 200 A N 0.433 123.298 122.820 0.074 0.000 1.930 200 A HA -0.131 4.219 4.320 0.049 0.000 0.217 200 A C 2.385 180.041 177.584 0.120 0.000 1.175 200 A CA 1.935 54.039 52.037 0.110 0.000 0.627 200 A CB -0.874 18.299 19.000 0.288 0.000 0.815 200 A HN 0.371 nan 8.150 nan 0.000 0.443 201 T N 0.024 114.639 114.554 0.101 0.000 2.674 201 T HA -0.135 4.245 4.350 0.049 0.000 0.265 201 T C 1.845 176.637 174.700 0.153 0.000 1.039 201 T CA 1.618 63.799 62.100 0.136 0.000 1.150 201 T CB -0.329 68.559 68.868 0.033 0.000 0.864 201 T HN 0.359 nan 8.240 nan 0.000 0.427 202 I N 0.734 121.297 120.570 -0.012 0.000 2.394 202 I HA 0.035 4.234 4.170 0.049 0.000 0.251 202 I C 1.912 177.987 176.117 -0.069 0.000 1.136 202 I CA 0.966 62.212 61.300 -0.090 0.000 1.425 202 I CB -0.276 37.437 38.000 -0.479 0.000 1.079 202 I HN 0.240 nan 8.210 nan 0.000 0.425 203 I N -0.102 120.423 120.570 -0.076 0.000 2.500 203 I HA -0.092 4.108 4.170 0.049 0.000 0.252 203 I C 2.455 178.576 176.117 0.007 0.000 1.142 203 I CA 1.039 62.307 61.300 -0.053 0.000 1.451 203 I CB -0.964 36.987 38.000 -0.081 0.000 1.093 203 I HN 0.313 nan 8.210 nan 0.000 0.430 204 G N 0.636 109.478 108.800 0.070 0.000 2.422 204 G HA2 -0.180 3.810 3.960 0.049 0.000 0.218 204 G HA3 -0.180 3.810 3.960 0.049 0.000 0.218 204 G C 1.702 176.622 174.900 0.033 0.000 1.146 204 G CA 0.761 45.931 45.100 0.115 0.000 0.769 204 G HN 0.224 nan 8.290 nan 0.000 0.547 205 V N 2.053 121.975 119.914 0.014 0.000 2.307 205 V HA -0.141 4.008 4.120 0.049 0.000 0.245 205 V C 2.773 178.836 176.094 -0.052 0.000 1.045 205 V CA 1.775 64.017 62.300 -0.097 0.000 1.024 205 V CB -0.389 31.409 31.823 -0.041 0.000 0.651 205 V HN 0.626 nan 8.190 nan 0.000 0.449 206 I N -0.123 120.441 120.570 -0.010 0.000 2.546 206 I HA -0.066 4.134 4.170 0.049 0.000 0.255 206 I C 2.085 178.204 176.117 0.003 0.000 1.163 206 I CA 1.740 63.042 61.300 0.004 0.000 1.457 206 I CB -0.510 37.502 38.000 0.019 0.000 1.092 206 I HN 0.372 nan 8.210 nan 0.000 0.434 207 S N 0.465 116.164 115.700 -0.001 0.000 2.556 207 S HA 0.128 4.628 4.470 0.049 0.000 0.216 207 S C 1.034 175.633 174.600 -0.002 0.000 0.970 207 S CA -0.263 57.941 58.200 0.006 0.000 0.912 207 S CB -0.327 62.879 63.200 0.009 0.000 0.790 207 S HN 0.533 nan 8.310 nan 0.000 0.504 208 K N 1.246 121.631 120.400 -0.024 0.000 3.156 208 K HA -0.205 4.145 4.320 0.049 0.000 0.266 208 K C -1.192 175.398 176.600 -0.017 0.000 0.966 208 K CA 0.857 57.119 56.287 -0.042 0.000 0.719 208 K CB -1.500 30.981 32.500 -0.031 0.000 1.333 208 K HN 0.532 nan 8.250 nan 0.000 0.468 209 D N 0.721 121.124 120.400 0.005 0.000 2.473 209 D HA 0.111 4.781 4.640 0.049 0.000 0.226 209 D C 0.560 176.914 176.300 0.091 0.000 1.089 209 D CA -0.496 53.529 54.000 0.041 0.000 0.883 209 D CB 0.835 41.661 40.800 0.044 0.000 1.029 209 D HN 0.132 nan 8.370 nan 0.000 0.517 210 D N 2.476 122.929 120.400 0.088 0.000 2.149 210 D HA -0.203 4.466 4.640 0.049 0.000 0.198 210 D C 1.436 177.870 176.300 0.224 0.000 0.990 210 D CA 0.847 54.948 54.000 0.167 0.000 0.839 210 D CB 0.264 41.138 40.800 0.123 0.000 0.948 210 D HN 0.685 nan 8.370 nan 0.000 0.460 211 E N 0.075 120.367 120.200 0.155 0.000 2.077 211 E HA -0.175 4.204 4.350 0.049 0.000 0.193 211 E C 2.102 178.822 176.600 0.201 0.000 0.989 211 E CA 0.501 56.994 56.400 0.156 0.000 0.800 211 E CB -0.038 29.722 29.700 0.099 0.000 0.746 211 E HN 0.061 nan 8.360 nan 0.000 0.452 212 L N 0.305 121.632 121.223 0.174 0.000 2.056 212 L HA -0.063 4.307 4.340 0.049 0.000 0.207 212 L C 2.142 179.179 176.870 0.279 0.000 1.078 212 L CA 1.613 56.560 54.840 0.179 0.000 0.749 212 L CB -0.752 41.365 42.059 0.097 0.000 0.901 212 L HN 0.277 nan 8.230 nan 0.000 0.433 213 F N 0.229 120.241 119.950 0.103 0.000 2.091 213 F HA -0.317 4.239 4.527 0.050 0.000 0.299 213 F C 2.541 178.408 175.800 0.112 0.000 1.103 213 F CA 1.725 59.775 58.000 0.085 0.000 1.228 213 F CB -0.087 38.946 39.000 0.056 0.000 0.984 213 F HN 0.006 nan 8.300 nan 0.000 0.477 214 R N -0.963 119.626 120.500 0.149 0.000 2.081 214 R HA -0.229 4.141 4.340 0.049 0.000 0.235 214 R C 2.021 178.397 176.300 0.128 0.000 1.131 214 R CA 1.912 58.065 56.100 0.088 0.000 0.960 214 R CB -1.036 29.387 30.300 0.204 0.000 0.856 214 R HN 0.550 nan 8.270 nan 0.000 0.436 215 W N 1.084 122.405 121.300 0.036 0.000 2.358 215 W HA -0.103 4.586 4.660 0.048 0.000 0.303 215 W C 2.115 178.591 176.519 -0.071 0.000 1.208 215 W CA 1.848 59.209 57.345 0.027 0.000 1.274 215 W CB -0.538 28.943 29.460 0.036 0.000 1.138 215 W HN 0.113 nan 8.180 nan 0.000 0.515 216 G N 0.568 109.481 108.800 0.188 0.000 2.433 216 G HA2 -0.287 3.703 3.960 0.049 0.000 0.216 216 G HA3 -0.287 3.703 3.960 0.049 0.000 0.216 216 G C 1.488 176.219 174.900 -0.283 0.000 1.186 216 G CA 1.341 46.446 45.100 0.010 0.000 0.779 216 G HN 0.303 nan 8.290 nan 0.000 0.543 217 L N 0.949 121.920 121.223 -0.419 0.000 2.127 217 L HA -0.023 4.347 4.340 0.049 0.000 0.211 217 L C 3.115 179.631 176.870 -0.591 0.000 1.089 217 L CA 0.872 55.377 54.840 -0.558 0.000 0.757 217 L CB -0.696 40.956 42.059 -0.678 0.000 0.899 217 L HN 0.337 nan 8.230 nan 0.000 0.434 218 G N -0.172 108.196 108.800 -0.720 0.000 2.448 218 G HA2 -0.209 3.781 3.960 0.049 0.000 0.219 218 G HA3 -0.209 3.781 3.960 0.049 0.000 0.219 218 G C 1.673 176.199 174.900 -0.622 0.000 1.127 218 G CA 0.217 44.727 45.100 -0.984 0.000 0.766 218 G HN 0.198 nan 8.290 nan 0.000 0.552 219 R N -0.483 119.691 120.500 -0.545 0.000 2.115 219 R HA 0.005 4.374 4.340 0.049 0.000 0.226 219 R C 2.058 178.196 176.300 -0.270 0.000 1.100 219 R CA 0.637 56.517 56.100 -0.366 0.000 0.980 219 R CB -1.312 28.813 30.300 -0.292 0.000 0.875 219 R HN 0.572 nan 8.270 nan 0.000 0.445 220 Y N 1.330 121.377 120.300 -0.422 0.000 2.181 220 Y HA -0.202 4.378 4.550 0.051 0.000 0.288 220 Y C 2.156 177.852 175.900 -0.340 0.000 1.146 220 Y CA 1.327 59.172 58.100 -0.425 0.000 1.164 220 Y CB 0.002 38.188 38.460 -0.456 0.000 0.982 220 Y HN -0.234 nan 8.280 nan 0.000 0.515 221 V N 0.856 120.686 119.914 -0.139 0.000 2.295 221 V HA -0.361 3.789 4.120 0.049 0.000 0.246 221 V C 2.393 178.451 176.094 -0.059 0.000 1.049 221 V CA 2.317 64.564 62.300 -0.089 0.000 1.024 221 V CB -0.911 30.771 31.823 -0.235 0.000 0.648 221 V HN 0.499 nan 8.190 nan 0.000 0.447 222 Q N 0.018 119.735 119.800 -0.138 0.000 2.096 222 Q HA -0.263 4.107 4.340 0.049 0.000 0.204 222 Q C 2.257 178.225 176.000 -0.053 0.000 0.982 222 Q CA 2.217 57.981 55.803 -0.066 0.000 0.850 222 Q CB -0.274 28.426 28.738 -0.064 0.000 0.901 222 Q HN 0.638 nan 8.270 nan 0.000 0.422 223 A N 0.646 123.334 122.820 -0.221 0.000 1.902 223 A HA -0.182 4.167 4.320 0.049 0.000 0.217 223 A C 2.015 179.499 177.584 -0.168 0.000 1.181 223 A CA 1.576 53.401 52.037 -0.353 0.000 0.623 223 A CB -0.468 17.864 19.000 -1.114 0.000 0.818 223 A HN 0.419 nan 8.150 nan 0.000 0.443 224 M N -0.389 119.088 119.600 -0.204 0.000 2.267 224 M HA -0.107 4.403 4.480 0.049 0.000 0.263 224 M C 1.996 178.257 176.300 -0.066 0.000 1.063 224 M CA 1.292 56.518 55.300 -0.123 0.000 1.090 224 M CB -1.658 30.949 32.600 0.011 0.000 1.392 224 M HN 0.479 nan 8.290 nan 0.000 0.422 225 G N -0.994 107.798 108.800 -0.013 0.000 2.985 225 G HA2 0.215 4.204 3.960 0.049 0.000 0.209 225 G HA3 0.215 4.204 3.960 0.049 0.000 0.209 225 G C 1.141 176.036 174.900 -0.010 0.000 1.165 225 G CA -0.128 44.969 45.100 -0.005 0.000 0.776 225 G HN 0.421 nan 8.290 nan 0.000 0.541 226 L N 0.982 122.210 121.223 0.008 0.000 3.110 226 L HA 0.472 4.841 4.340 0.049 0.000 0.266 226 L C -0.178 176.682 176.870 -0.017 0.000 1.257 226 L CA -0.150 54.710 54.840 0.034 0.000 1.038 226 L CB 0.396 42.553 42.059 0.163 0.000 1.395 226 L HN 0.056 nan 8.230 nan 0.000 0.566 227 I N -0.118 120.371 120.570 -0.136 0.000 2.359 227 I HA 0.187 4.386 4.170 0.049 0.000 0.294 227 I C 0.221 176.181 176.117 -0.262 0.000 0.987 227 I CA -0.369 60.742 61.300 -0.315 0.000 1.225 227 I CB 1.498 39.247 38.000 -0.418 0.000 1.366 227 I HN 0.219 nan 8.210 nan 0.000 0.466 228 N N 3.733 122.246 118.700 -0.312 0.000 2.317 228 N HA -0.004 4.765 4.740 0.049 0.000 0.245 228 N C 1.095 176.483 175.510 -0.203 0.000 1.294 228 N CA -0.425 52.489 53.050 -0.227 0.000 0.924 228 N CB 0.604 38.949 38.487 -0.237 0.000 1.186 228 N HN 0.654 nan 8.380 nan 0.000 0.495 229 E N 0.046 120.171 120.200 -0.126 0.000 2.209 229 E HA -0.244 4.135 4.350 0.049 0.000 0.196 229 E C 0.063 176.604 176.600 -0.099 0.000 0.993 229 E CA 1.443 57.786 56.400 -0.096 0.000 0.819 229 E CB -0.210 29.458 29.700 -0.053 0.000 0.745 229 E HN 0.625 nan 8.360 nan 0.000 0.477 230 D N -0.693 119.633 120.400 -0.124 0.000 2.349 230 D HA 0.134 4.803 4.640 0.049 0.000 0.214 230 D C 1.300 177.489 176.300 -0.185 0.000 1.063 230 D CA 0.415 54.365 54.000 -0.084 0.000 0.847 230 D CB 0.613 41.426 40.800 0.021 0.000 0.933 230 D HN 0.343 nan 8.370 nan 0.000 0.513 231 G N 0.310 108.907 108.800 -0.338 0.000 2.176 231 G HA2 -0.256 3.733 3.960 0.049 0.000 0.232 231 G HA3 -0.256 3.733 3.960 0.049 0.000 0.232 231 G C 0.341 174.790 174.900 -0.752 0.000 0.986 231 G CA 0.225 45.069 45.100 -0.428 0.000 0.643 231 G HN 0.783 nan 8.290 nan 0.000 0.522 232 S N -0.099 114.978 115.700 -1.039 0.000 2.584 232 S HA 0.717 5.217 4.470 0.049 0.000 0.273 232 S C -0.022 174.137 174.600 -0.735 0.000 1.311 232 S CA -0.662 56.851 58.200 -1.144 0.000 1.034 232 S CB 1.139 63.454 63.200 -1.474 0.000 0.939 232 S HN 0.381 nan 8.310 nan 0.000 0.513 233 F N 2.093 121.830 119.950 -0.356 0.000 2.438 233 F HA 0.247 4.801 4.527 0.045 0.000 0.356 233 F C 1.675 177.327 175.800 -0.247 0.000 1.099 233 F CA -0.584 57.282 58.000 -0.223 0.000 1.185 233 F CB 0.800 39.752 39.000 -0.081 0.000 1.115 233 F HN 0.437 nan 8.300 nan 0.000 0.526 234 V N 3.470 123.336 119.914 -0.079 0.000 2.233 234 V HA -0.385 3.764 4.120 0.049 0.000 0.252 234 V C 2.307 178.275 176.094 -0.211 0.000 1.063 234 V CA 2.143 64.313 62.300 -0.216 0.000 1.032 234 V CB -0.684 30.951 31.823 -0.312 0.000 0.645 234 V HN 0.788 nan 8.190 nan 0.000 0.446 235 H N -0.346 118.738 119.070 0.024 0.000 2.457 235 H HA -0.053 4.532 4.556 0.047 0.000 0.294 235 H C 2.321 177.637 175.328 -0.020 0.000 1.064 235 H CA 1.376 57.420 56.048 -0.007 0.000 1.330 235 H CB 0.046 29.795 29.762 -0.021 0.000 1.395 235 H HN 0.514 nan 8.280 nan 0.000 0.541 236 E N 0.155 120.428 120.200 0.123 0.000 2.216 236 E HA -0.026 4.353 4.350 0.049 0.000 0.192 236 E C 1.796 178.444 176.600 0.080 0.000 0.988 236 E CA 0.161 56.636 56.400 0.124 0.000 0.834 236 E CB 0.014 29.850 29.700 0.228 0.000 0.772 236 E HN 0.321 nan 8.360 nan 0.000 0.479 237 M N 1.018 120.597 119.600 -0.035 0.000 2.722 237 M HA -0.003 4.506 4.480 0.049 0.000 0.238 237 M C 1.127 177.400 176.300 -0.046 0.000 1.098 237 M CA 0.824 56.058 55.300 -0.111 0.000 1.062 237 M CB -1.036 31.270 32.600 -0.490 0.000 1.573 237 M HN 0.012 nan 8.290 nan 0.000 0.531 238 T N -3.648 110.882 114.554 -0.040 0.000 3.174 238 T HA 0.237 4.616 4.350 0.049 0.000 0.269 238 T C 1.023 175.642 174.700 -0.135 0.000 1.017 238 T CA -0.365 61.680 62.100 -0.092 0.000 0.899 238 T CB 0.230 69.083 68.868 -0.026 0.000 1.077 238 T HN 0.090 nan 8.240 nan 0.000 0.552 239 R N 1.232 121.708 120.500 -0.041 0.000 2.515 239 R HA 0.261 4.631 4.340 0.049 0.000 0.294 239 R C 0.539 176.940 176.300 0.167 0.000 1.021 239 R CA -0.340 55.805 56.100 0.076 0.000 1.081 239 R CB -0.892 29.503 30.300 0.157 0.000 1.263 239 R HN 0.558 nan 8.270 nan 0.000 0.557 240 H N 1.204 120.355 119.070 0.135 0.000 1.452 240 H HA -0.252 4.325 4.556 0.035 0.000 0.090 240 H C 1.304 176.717 175.328 0.142 0.000 0.836 240 H CA 1.901 58.025 56.048 0.126 0.000 1.901 240 H CB -0.823 28.996 29.762 0.095 0.000 2.257 240 H HN 0.328 nan 8.280 nan 0.000 0.961 241 E N 2.499 122.868 120.200 0.281 0.000 2.472 241 E HA -0.130 4.250 4.350 0.049 0.000 0.200 241 E C 0.890 177.604 176.600 0.191 0.000 1.046 241 E CA 1.127 57.641 56.400 0.191 0.000 0.871 241 E CB -0.056 29.726 29.700 0.136 0.000 0.806 241 E HN 0.496 nan 8.360 nan 0.000 0.533 242 Q N 0.271 120.215 119.800 0.241 0.000 2.179 242 Q HA 0.244 4.614 4.340 0.049 0.000 0.213 242 Q C 1.375 177.614 176.000 0.398 0.000 0.833 242 Q CA -0.008 55.962 55.803 0.278 0.000 0.990 242 Q CB 0.953 29.890 28.738 0.332 0.000 1.132 242 Q HN 0.195 nan 8.270 nan 0.000 0.493 243 S N 1.373 117.263 115.700 0.317 0.000 2.356 243 S HA -0.141 4.359 4.470 0.049 0.000 0.223 243 S C 1.799 176.600 174.600 0.336 0.000 1.032 243 S CA 0.952 59.334 58.200 0.304 0.000 1.005 243 S CB -0.076 63.252 63.200 0.213 0.000 0.867 243 S HN 0.289 nan 8.310 nan 0.000 0.449 244 L N 1.378 122.792 121.223 0.319 0.000 2.093 244 L HA -0.052 4.317 4.340 0.049 0.000 0.208 244 L C 2.068 179.203 176.870 0.441 0.000 1.085 244 L CA 1.966 57.011 54.840 0.342 0.000 0.755 244 L CB -0.867 41.339 42.059 0.246 0.000 0.904 244 L HN 0.396 nan 8.230 nan 0.000 0.435 245 H N -1.793 117.443 119.070 0.276 0.000 2.321 245 H HA -0.223 4.367 4.556 0.056 0.000 0.300 245 H C 1.866 177.185 175.328 -0.015 0.000 1.087 245 H CA 2.419 58.511 56.048 0.074 0.000 1.319 245 H CB -0.331 29.327 29.762 -0.173 0.000 1.379 245 H HN 0.469 nan 8.280 nan 0.000 0.501 246 Y N -0.361 120.085 120.300 0.244 0.000 2.439 246 Y HA -0.151 4.423 4.550 0.040 0.000 0.292 246 Y C 2.730 178.741 175.900 0.184 0.000 1.130 246 Y CA 0.947 59.165 58.100 0.198 0.000 1.254 246 Y CB 0.058 38.635 38.460 0.195 0.000 1.000 246 Y HN 0.357 nan 8.280 nan 0.000 0.554 247 Q N 1.069 121.082 119.800 0.355 0.000 2.046 247 Q HA -0.216 4.154 4.340 0.049 0.000 0.200 247 Q C 1.774 177.936 176.000 0.270 0.000 0.975 247 Q CA 2.167 58.191 55.803 0.369 0.000 0.836 247 Q CB -0.392 28.595 28.738 0.415 0.000 0.896 247 Q HN 0.408 nan 8.270 nan 0.000 0.428 248 N N -1.320 117.539 118.700 0.265 0.000 2.142 248 N HA -0.191 4.579 4.740 0.049 0.000 0.186 248 N C 1.505 177.036 175.510 0.035 0.000 1.023 248 N CA 1.229 54.406 53.050 0.211 0.000 0.852 248 N CB -0.417 38.293 38.487 0.371 0.000 0.998 248 N HN 0.359 nan 8.380 nan 0.000 0.424 249 Y N 0.873 121.087 120.300 -0.143 0.000 2.165 249 Y HA -0.081 4.504 4.550 0.058 0.000 0.286 249 Y C 2.240 178.065 175.900 -0.126 0.000 1.155 249 Y CA 1.481 59.514 58.100 -0.111 0.000 1.164 249 Y CB -0.813 37.584 38.460 -0.105 0.000 0.978 249 Y HN 0.204 nan 8.280 nan 0.000 0.513 250 A N -0.542 122.207 122.820 -0.118 0.000 2.070 250 A HA -0.175 4.175 4.320 0.049 0.000 0.220 250 A C 2.101 179.361 177.584 -0.540 0.000 1.159 250 A CA 1.638 53.448 52.037 -0.378 0.000 0.656 250 A CB -0.600 18.084 19.000 -0.528 0.000 0.800 250 A HN 0.429 nan 8.150 nan 0.000 0.453 251 M N -0.530 118.754 119.600 -0.527 0.000 2.296 251 M HA -0.021 4.489 4.480 0.049 0.000 0.265 251 M C 1.970 177.891 176.300 -0.631 0.000 1.064 251 M CA 0.962 55.814 55.300 -0.747 0.000 1.109 251 M CB -1.315 30.364 32.600 -1.534 0.000 1.396 251 M HN 0.410 nan 8.290 nan 0.000 0.430 252 L N 0.451 121.354 121.223 -0.533 0.000 1.976 252 L HA -0.176 4.194 4.340 0.049 0.000 0.209 252 L C -0.190 176.379 176.870 -0.503 0.000 1.071 252 L CA 1.709 56.342 54.840 -0.344 0.000 0.746 252 L CB -2.244 39.646 42.059 -0.282 0.000 0.890 252 L HN 0.169 nan 8.230 nan 0.000 0.432 253 P HA -0.143 nan 4.420 nan 0.000 0.219 253 P C 1.944 179.014 177.300 -0.383 0.000 1.150 253 P CA 1.406 64.082 63.100 -0.707 0.000 0.814 253 P CB 0.084 31.136 31.700 -1.080 0.000 0.787 254 L N -0.490 120.482 121.223 -0.417 0.000 2.042 254 L HA -0.142 4.228 4.340 0.049 0.000 0.210 254 L C 2.615 179.410 176.870 -0.125 0.000 1.076 254 L CA 1.945 56.604 54.840 -0.302 0.000 0.749 254 L CB -1.669 40.094 42.059 -0.494 0.000 0.893 254 L HN 0.025 nan 8.230 nan 0.000 0.432 255 T N -0.628 113.851 114.554 -0.125 0.000 2.746 255 T HA -0.140 4.240 4.350 0.049 0.000 0.267 255 T C 1.935 176.584 174.700 -0.084 0.000 1.039 255 T CA 1.150 63.258 62.100 0.015 0.000 1.142 255 T CB -0.054 68.941 68.868 0.211 0.000 0.866 255 T HN 0.122 nan 8.240 nan 0.000 0.444 256 M N 0.533 120.043 119.600 -0.150 0.000 2.254 256 M HA 0.157 4.667 4.480 0.049 0.000 0.265 256 M C 2.208 178.469 176.300 -0.065 0.000 1.066 256 M CA 0.966 56.168 55.300 -0.164 0.000 1.123 256 M CB -1.211 31.314 32.600 -0.125 0.000 1.388 256 M HN 0.279 nan 8.290 nan 0.000 0.425 257 I N 0.161 120.679 120.570 -0.087 0.000 2.226 257 I HA -0.243 3.957 4.170 0.049 0.000 0.245 257 I C 2.569 178.539 176.117 -0.244 0.000 1.100 257 I CA 1.187 62.414 61.300 -0.121 0.000 1.374 257 I CB -0.598 37.326 38.000 -0.128 0.000 1.057 257 I HN 0.208 nan 8.210 nan 0.000 0.413 258 A N 0.345 122.946 122.820 -0.365 0.000 1.902 258 A HA -0.180 4.170 4.320 0.049 0.000 0.217 258 A C 2.250 179.666 177.584 -0.280 0.000 1.181 258 A CA 1.418 53.092 52.037 -0.604 0.000 0.623 258 A CB -0.398 17.898 19.000 -1.173 0.000 0.818 258 A HN 0.325 nan 8.150 nan 0.000 0.443 259 E N -0.330 119.807 120.200 -0.105 0.000 2.072 259 E HA -0.116 4.263 4.350 0.049 0.000 0.191 259 E C 2.133 178.775 176.600 0.071 0.000 0.985 259 E CA 1.706 58.138 56.400 0.055 0.000 0.801 259 E CB -0.756 28.945 29.700 0.001 0.000 0.750 259 E HN 0.599 nan 8.360 nan 0.000 0.452 260 T N 1.232 115.826 114.554 0.067 0.000 2.777 260 T HA -0.069 4.310 4.350 0.049 0.000 0.266 260 T C 1.956 176.734 174.700 0.131 0.000 1.040 260 T CA 1.359 63.548 62.100 0.149 0.000 1.141 260 T CB -0.156 68.825 68.868 0.188 0.000 0.868 260 T HN 0.254 nan 8.240 nan 0.000 0.444 261 A N 1.009 123.851 122.820 0.038 0.000 1.930 261 A HA -0.057 4.293 4.320 0.049 0.000 0.217 261 A C 2.539 180.160 177.584 0.062 0.000 1.175 261 A CA 1.905 53.968 52.037 0.044 0.000 0.627 261 A CB -0.966 17.910 19.000 -0.206 0.000 0.815 261 A HN 0.442 nan 8.150 nan 0.000 0.443 262 S N -0.519 115.204 115.700 0.039 0.000 2.382 262 S HA -0.163 4.336 4.470 0.049 0.000 0.228 262 S C 1.963 176.612 174.600 0.082 0.000 1.027 262 S CA 1.105 59.351 58.200 0.077 0.000 0.991 262 S CB -0.354 62.916 63.200 0.116 0.000 0.823 262 S HN 0.541 nan 8.310 nan 0.000 0.469 263 R N 0.463 121.015 120.500 0.086 0.000 2.316 263 R HA 0.172 4.542 4.340 0.049 0.000 0.202 263 R C 1.004 177.342 176.300 0.063 0.000 1.029 263 R CA 0.404 56.547 56.100 0.072 0.000 1.018 263 R CB -0.238 30.110 30.300 0.080 0.000 0.888 263 R HN 0.504 nan 8.270 nan 0.000 0.471 264 Q N -0.641 119.209 119.800 0.083 0.000 2.198 264 Q HA 0.182 4.552 4.340 0.049 0.000 0.209 264 Q C 0.723 176.775 176.000 0.088 0.000 0.848 264 Q CA 0.273 56.117 55.803 0.069 0.000 0.974 264 Q CB 1.144 29.941 28.738 0.097 0.000 1.115 264 Q HN 0.462 nan 8.270 nan 0.000 0.494 265 G N 1.283 110.133 108.800 0.084 0.000 2.159 265 G HA2 -0.256 3.734 3.960 0.049 0.000 0.256 265 G HA3 -0.256 3.734 3.960 0.049 0.000 0.256 265 G C 0.202 175.167 174.900 0.109 0.000 0.977 265 G CA -0.003 45.149 45.100 0.086 0.000 0.652 265 G HN 0.346 nan 8.290 nan 0.000 0.531 266 I N 0.776 121.417 120.570 0.118 0.000 2.359 266 I HA 0.320 4.519 4.170 0.049 0.000 0.294 266 I C -0.449 175.717 176.117 0.080 0.000 0.987 266 I CA -0.696 60.678 61.300 0.124 0.000 1.225 266 I CB 1.626 39.689 38.000 0.106 0.000 1.366 266 I HN -0.041 nan 8.210 nan 0.000 0.466 267 D N 6.729 127.208 120.400 0.131 0.000 2.564 267 D HA 0.210 4.880 4.640 0.049 0.000 0.226 267 D C 0.910 177.266 176.300 0.094 0.000 1.149 267 D CA -0.018 54.069 54.000 0.144 0.000 0.994 267 D CB 0.594 41.510 40.800 0.193 0.000 1.029 267 D HN 0.477 nan 8.370 nan 0.000 0.517 268 L N 1.906 123.033 121.223 -0.161 0.000 2.093 268 L HA -0.177 4.193 4.340 0.049 0.000 0.208 268 L C 1.532 178.264 176.870 -0.230 0.000 1.085 268 L CA 0.822 55.376 54.840 -0.476 0.000 0.755 268 L CB -0.226 41.181 42.059 -1.088 0.000 0.904 268 L HN 0.460 nan 8.230 nan 0.000 0.435 269 Y N -0.282 120.001 120.300 -0.029 0.000 2.193 269 Y HA -0.311 4.268 4.550 0.048 0.000 0.285 269 Y C 2.520 178.535 175.900 0.192 0.000 1.166 269 Y CA 1.095 59.282 58.100 0.145 0.000 1.181 269 Y CB -0.313 38.373 38.460 0.377 0.000 0.976 269 Y HN 0.211 nan 8.280 nan 0.000 0.520 270 A N -1.286 121.757 122.820 0.372 0.000 2.209 270 A HA -0.129 4.221 4.320 0.049 0.000 0.212 270 A C 0.279 178.024 177.584 0.268 0.000 1.158 270 A CA -0.007 52.210 52.037 0.301 0.000 0.742 270 A CB -1.025 18.132 19.000 0.262 0.000 0.790 270 A HN 0.431 nan 8.150 nan 0.000 0.472 271 Y N 1.784 122.200 120.300 0.194 0.000 2.496 271 Y HA 0.368 4.947 4.550 0.049 0.000 0.334 271 Y C 0.277 176.270 175.900 0.156 0.000 1.080 271 Y CA 0.025 58.248 58.100 0.206 0.000 1.355 271 Y CB 0.266 38.892 38.460 0.277 0.000 1.193 271 Y HN 0.116 nan 8.280 nan 0.000 0.523 272 K N 4.843 124.887 120.400 -0.593 0.000 2.340 272 K HA 0.468 4.818 4.320 0.049 0.000 0.244 272 K C -1.146 175.072 176.600 -0.636 0.000 0.973 272 K CA -1.085 54.927 56.287 -0.460 0.000 0.828 272 K CB 1.986 34.356 32.500 -0.217 0.000 1.226 272 K HN 0.586 nan 8.250 nan 0.000 0.437 273 E N 2.069 122.062 120.200 -0.344 0.000 2.294 273 E HA 0.129 4.509 4.350 0.049 0.000 0.272 273 E C -1.190 175.326 176.600 -0.140 0.000 0.896 273 E CA -0.443 55.822 56.400 -0.227 0.000 0.802 273 E CB 1.306 30.920 29.700 -0.142 0.000 1.267 273 E HN 0.595 nan 8.360 nan 0.000 0.406 274 N N 1.757 120.392 118.700 -0.107 0.000 2.725 274 N HA -0.219 4.551 4.740 0.049 0.000 0.251 274 N C 0.584 176.044 175.510 -0.084 0.000 1.031 274 N CA 1.369 54.370 53.050 -0.080 0.000 0.720 274 N CB -1.043 37.404 38.487 -0.068 0.000 0.930 274 N HN 1.021 nan 8.380 nan 0.000 0.543 275 G N -0.622 108.124 108.800 -0.089 0.000 2.221 275 G HA2 -0.343 3.647 3.960 0.049 0.000 0.265 275 G HA3 -0.343 3.647 3.960 0.049 0.000 0.265 275 G C 0.021 174.867 174.900 -0.090 0.000 1.041 275 G CA 0.790 45.843 45.100 -0.078 0.000 0.807 275 G HN 0.650 nan 8.290 nan 0.000 0.502 276 R N -0.106 120.325 120.500 -0.115 0.000 2.584 276 R HA 0.596 4.965 4.340 0.049 0.000 0.276 276 R C -0.917 175.296 176.300 -0.144 0.000 1.046 276 R CA -0.376 55.643 56.100 -0.134 0.000 0.906 276 R CB 1.724 31.925 30.300 -0.165 0.000 1.215 276 R HN 0.341 nan 8.270 nan 0.000 0.449 277 D N 0.948 121.268 120.400 -0.133 0.000 2.867 277 D HA 0.129 4.799 4.640 0.049 0.000 0.308 277 D C 0.551 176.738 176.300 -0.189 0.000 1.202 277 D CA -0.865 53.063 54.000 -0.120 0.000 1.035 277 D CB 0.280 41.063 40.800 -0.027 0.000 1.427 277 D HN 0.399 nan 8.370 nan 0.000 0.570 278 I N -0.195 120.250 120.570 -0.208 0.000 2.493 278 I HA -0.238 3.961 4.170 0.049 0.000 0.254 278 I C 1.436 177.372 176.117 -0.302 0.000 1.160 278 I CA 1.063 62.205 61.300 -0.263 0.000 1.445 278 I CB -0.050 37.858 38.000 -0.153 0.000 1.086 278 I HN 0.283 nan 8.210 nan 0.000 0.433 279 H N -0.100 118.898 119.070 -0.120 0.000 2.423 279 H HA -0.061 4.524 4.556 0.049 0.000 0.297 279 H C 2.493 177.700 175.328 -0.202 0.000 1.075 279 H CA 1.438 57.370 56.048 -0.193 0.000 1.342 279 H CB -0.305 29.326 29.762 -0.218 0.000 1.395 279 H HN 0.353 nan 8.280 nan 0.000 0.530 280 S N 0.765 116.409 115.700 -0.093 0.000 2.368 280 S HA -0.105 4.394 4.470 0.049 0.000 0.225 280 S C 2.483 176.974 174.600 -0.183 0.000 1.030 280 S CA 0.884 59.005 58.200 -0.131 0.000 0.999 280 S CB -0.199 62.902 63.200 -0.166 0.000 0.844 280 S HN 0.543 nan 8.310 nan 0.000 0.459 281 A N 1.958 124.607 122.820 -0.285 0.000 1.898 281 A HA -0.089 4.261 4.320 0.049 0.000 0.216 281 A C 2.092 179.556 177.584 -0.201 0.000 1.181 281 A CA 1.514 53.344 52.037 -0.345 0.000 0.620 281 A CB -0.553 18.143 19.000 -0.508 0.000 0.819 281 A HN 0.448 nan 8.150 nan 0.000 0.442 282 R N 0.104 120.457 120.500 -0.245 0.000 2.073 282 R HA -0.148 4.221 4.340 0.049 0.000 0.234 282 R C 1.995 178.049 176.300 -0.411 0.000 1.134 282 R CA 1.856 57.761 56.100 -0.325 0.000 0.952 282 R CB -0.279 29.821 30.300 -0.333 0.000 0.850 282 R HN 0.479 nan 8.270 nan 0.000 0.433 283 K N -0.385 119.861 120.400 -0.257 0.000 2.147 283 K HA -0.186 4.164 4.320 0.049 0.000 0.205 283 K C 1.944 178.539 176.600 -0.008 0.000 1.049 283 K CA 1.540 57.743 56.287 -0.139 0.000 0.936 283 K CB -0.265 32.195 32.500 -0.067 0.000 0.722 283 K HN 0.220 nan 8.250 nan 0.000 0.446 284 F N 1.442 121.318 119.950 -0.123 0.000 2.146 284 F HA -0.201 4.353 4.527 0.045 0.000 0.298 284 F C 1.982 177.786 175.800 0.007 0.000 1.096 284 F CA 0.881 58.844 58.000 -0.061 0.000 1.275 284 F CB -0.039 38.896 39.000 -0.109 0.000 1.008 284 F HN -0.292 nan 8.300 nan 0.000 0.480 285 V N 0.254 120.195 119.914 0.044 0.000 2.255 285 V HA -0.320 3.830 4.120 0.049 0.000 0.247 285 V C 2.317 178.509 176.094 0.163 0.000 1.051 285 V CA 1.864 64.224 62.300 0.098 0.000 1.018 285 V CB -0.903 31.110 31.823 0.316 0.000 0.641 285 V HN 0.274 nan 8.190 nan 0.000 0.445 286 F N 0.806 120.766 119.950 0.016 0.000 2.171 286 F HA -0.109 4.446 4.527 0.046 0.000 0.300 286 F C 2.466 178.186 175.800 -0.133 0.000 1.090 286 F CA 1.037 59.015 58.000 -0.037 0.000 1.293 286 F CB -1.540 37.443 39.000 -0.028 0.000 1.013 286 F HN 0.161 nan 8.300 nan 0.000 0.486 287 A N -0.241 122.594 122.820 0.025 0.000 1.929 287 A HA 0.102 4.452 4.320 0.049 0.000 0.216 287 A C 2.431 179.895 177.584 -0.199 0.000 1.176 287 A CA 1.432 53.417 52.037 -0.086 0.000 0.628 287 A CB -1.026 17.926 19.000 -0.080 0.000 0.816 287 A HN 0.253 nan 8.150 nan 0.000 0.444 288 A N -0.623 121.971 122.820 -0.377 0.000 1.968 288 A HA 0.095 4.444 4.320 0.049 0.000 0.217 288 A C 2.131 179.566 177.584 -0.249 0.000 1.169 288 A CA 1.518 53.312 52.037 -0.406 0.000 0.638 288 A CB -0.646 17.946 19.000 -0.681 0.000 0.812 288 A HN 0.325 nan 8.150 nan 0.000 0.446 289 V N 0.178 119.951 119.914 -0.235 0.000 2.453 289 V HA -0.219 3.930 4.120 0.049 0.000 0.247 289 V C 2.366 178.376 176.094 -0.140 0.000 1.048 289 V CA 2.191 64.353 62.300 -0.230 0.000 1.049 289 V CB -0.544 31.145 31.823 -0.224 0.000 0.672 289 V HN 0.538 nan 8.190 nan 0.000 0.457 290 K N 0.308 120.632 120.400 -0.125 0.000 2.116 290 K HA -0.051 4.298 4.320 0.049 0.000 0.203 290 K C 0.885 177.438 176.600 -0.079 0.000 1.052 290 K CA 1.062 57.288 56.287 -0.101 0.000 0.952 290 K CB -0.032 32.411 32.500 -0.095 0.000 0.729 290 K HN 0.377 nan 8.250 nan 0.000 0.446 291 N N 0.364 119.012 118.700 -0.086 0.000 2.716 291 N HA 0.174 4.944 4.740 0.049 0.000 0.253 291 N C -2.572 172.897 175.510 -0.069 0.000 1.170 291 N CA -2.086 50.925 53.050 -0.064 0.000 0.807 291 N CB 1.455 39.911 38.487 -0.051 0.000 1.183 291 N HN -0.254 nan 8.380 nan 0.000 0.524 292 P HA -0.045 nan 4.420 nan 0.000 0.226 292 P C 0.319 177.618 177.300 -0.001 0.000 1.146 292 P CA 0.797 63.877 63.100 -0.034 0.000 0.773 292 P CB 0.374 32.066 31.700 -0.014 0.000 0.772 293 D N -1.083 119.314 120.400 -0.004 0.000 2.219 293 D HA -0.077 4.592 4.640 0.049 0.000 0.205 293 D C 1.843 178.158 176.300 0.025 0.000 0.970 293 D CA 0.761 54.767 54.000 0.011 0.000 0.851 293 D CB -0.493 40.308 40.800 0.002 0.000 0.943 293 D HN 0.209 nan 8.370 nan 0.000 0.488 294 L N 0.385 121.622 121.223 0.023 0.000 2.131 294 L HA -0.145 4.225 4.340 0.049 0.000 0.210 294 L C 2.009 178.990 176.870 0.186 0.000 1.092 294 L CA 0.464 55.353 54.840 0.081 0.000 0.759 294 L CB -0.200 41.883 42.059 0.041 0.000 0.903 294 L HN 0.088 nan 8.230 nan 0.000 0.435 295 I N -0.355 120.318 120.570 0.171 0.000 2.830 295 I HA -0.167 4.032 4.170 0.049 0.000 0.263 295 I C 2.250 178.486 176.117 0.198 0.000 1.230 295 I CA 0.946 62.418 61.300 0.287 0.000 1.480 295 I CB -0.855 37.271 38.000 0.210 0.000 1.095 295 I HN 0.228 nan 8.210 nan 0.000 0.455 296 K N 1.351 121.805 120.400 0.090 0.000 2.360 296 K HA -0.158 4.191 4.320 0.049 0.000 0.201 296 K C 1.810 178.386 176.600 -0.039 0.000 1.046 296 K CA 0.860 57.169 56.287 0.036 0.000 0.940 296 K CB -0.174 32.336 32.500 0.016 0.000 0.748 296 K HN 0.360 nan 8.250 nan 0.000 0.465 297 K N -0.731 119.578 120.400 -0.151 0.000 2.365 297 K HA -0.077 4.273 4.320 0.049 0.000 0.199 297 K C 1.236 177.519 176.600 -0.528 0.000 1.045 297 K CA 0.934 56.986 56.287 -0.392 0.000 0.962 297 K CB 0.101 32.238 32.500 -0.606 0.000 0.759 297 K HN 0.151 nan 8.250 nan 0.000 0.469 298 Y N -1.202 119.125 120.300 0.045 0.000 2.581 298 Y HA 0.384 4.959 4.550 0.042 0.000 0.271 298 Y C 0.313 176.221 175.900 0.013 0.000 1.100 298 Y CA -0.488 57.626 58.100 0.023 0.000 1.281 298 Y CB 0.906 39.386 38.460 0.034 0.000 1.237 298 Y HN -0.155 nan 8.280 nan 0.000 0.514 299 A N -0.356 122.566 122.820 0.170 0.000 2.488 299 A HA 0.532 4.881 4.320 0.049 0.000 0.298 299 A C 0.417 178.071 177.584 0.116 0.000 1.044 299 A CA -0.072 52.041 52.037 0.128 0.000 0.693 299 A CB 0.675 19.754 19.000 0.132 0.000 1.272 299 A HN 0.125 nan 8.150 nan 0.000 0.402 300 S N 0.835 116.601 115.700 0.111 0.000 2.501 300 S HA 0.078 4.578 4.470 0.049 0.000 0.220 300 S C 0.348 175.003 174.600 0.091 0.000 0.997 300 S CA 0.415 58.667 58.200 0.087 0.000 0.919 300 S CB -0.270 62.973 63.200 0.071 0.000 0.778 300 S HN 0.713 nan 8.310 nan 0.000 0.523 301 E N 3.006 123.278 120.200 0.121 0.000 2.383 301 E HA 0.349 4.728 4.350 0.049 0.000 0.264 301 E C -2.672 173.987 176.600 0.099 0.000 1.050 301 E CA -1.805 54.659 56.400 0.108 0.000 0.896 301 E CB -0.122 29.660 29.700 0.136 0.000 0.982 301 E HN 0.216 nan 8.360 nan 0.000 0.424 302 P HA -0.012 nan 4.420 nan 0.000 0.268 302 P C -0.875 176.479 177.300 0.090 0.000 1.204 302 P CA -0.056 63.087 63.100 0.072 0.000 0.768 302 P CB 0.531 32.264 31.700 0.055 0.000 0.842 303 Q N 2.001 121.859 119.800 0.097 0.000 2.288 303 Q HA 0.137 4.506 4.340 0.049 0.000 0.254 303 Q C -0.150 175.924 176.000 0.124 0.000 0.932 303 Q CA -0.017 55.859 55.803 0.123 0.000 0.902 303 Q CB 0.618 29.434 28.738 0.131 0.000 1.203 303 Q HN 0.396 nan 8.270 nan 0.000 0.415 304 D N 1.583 122.063 120.400 0.133 0.000 2.325 304 D HA 0.039 4.709 4.640 0.049 0.000 0.251 304 D C 0.093 176.513 176.300 0.199 0.000 1.196 304 D CA -0.085 53.983 54.000 0.114 0.000 0.866 304 D CB 0.637 41.465 40.800 0.048 0.000 1.101 304 D HN 0.495 nan 8.370 nan 0.000 0.476 305 T N 0.802 115.485 114.554 0.215 0.000 3.269 305 T HA 0.117 4.497 4.350 0.049 0.000 0.269 305 T C 1.483 176.350 174.700 0.278 0.000 0.993 305 T CA -0.607 61.724 62.100 0.385 0.000 0.909 305 T CB -0.172 68.894 68.868 0.329 0.000 1.115 305 T HN 0.494 nan 8.240 nan 0.000 0.543 306 R N 1.001 121.577 120.500 0.127 0.000 2.127 306 R HA 0.069 4.438 4.340 0.049 0.000 0.238 306 R C 2.223 178.497 176.300 -0.044 0.000 1.134 306 R CA 1.398 57.519 56.100 0.035 0.000 0.975 306 R CB -0.870 29.423 30.300 -0.012 0.000 0.865 306 R HN 0.376 nan 8.270 nan 0.000 0.447 307 A N 0.962 123.693 122.820 -0.148 0.000 2.119 307 A HA 0.046 4.396 4.320 0.049 0.000 0.217 307 A C 0.595 177.785 177.584 -0.657 0.000 1.153 307 A CA 0.335 52.115 52.037 -0.428 0.000 0.692 307 A CB -0.320 18.310 19.000 -0.617 0.000 0.799 307 A HN 0.371 nan 8.150 nan 0.000 0.458 308 F N 0.966 120.845 119.950 -0.117 0.000 2.894 308 F HA 0.306 4.854 4.527 0.035 0.000 0.310 308 F C 0.320 175.936 175.800 -0.306 0.000 1.204 308 F CA -0.052 57.743 58.000 -0.342 0.000 1.290 308 F CB 0.195 39.131 39.000 -0.106 0.000 1.317 308 F HN -0.048 nan 8.300 nan 0.000 0.545 309 K N 0.723 121.018 120.400 -0.175 0.000 2.316 309 K HA 0.449 4.799 4.320 0.049 0.000 0.251 309 K C -2.785 173.747 176.600 -0.113 0.000 0.934 309 K CA -2.171 54.079 56.287 -0.061 0.000 0.802 309 K CB 1.729 34.218 32.500 -0.019 0.000 1.171 309 K HN -0.124 nan 8.250 nan 0.000 0.426 310 P HA -0.087 nan 4.420 nan 0.000 0.264 310 P C 0.651 177.928 177.300 -0.040 0.000 1.183 310 P CA 1.134 64.230 63.100 -0.008 0.000 0.763 310 P CB 0.411 32.137 31.700 0.043 0.000 0.807 311 G N 1.850 110.618 108.800 -0.052 0.000 2.217 311 G HA2 -0.215 3.774 3.960 0.049 0.000 0.246 311 G HA3 -0.215 3.774 3.960 0.049 0.000 0.246 311 G C 0.298 175.173 174.900 -0.042 0.000 0.990 311 G CA -0.498 44.579 45.100 -0.039 0.000 0.627 311 G HN 0.501 nan 8.290 nan 0.000 0.522 312 R N 0.982 121.432 120.500 -0.083 0.000 2.491 312 R HA 0.374 4.744 4.340 0.049 0.000 0.283 312 R C 1.775 178.036 176.300 -0.065 0.000 1.072 312 R CA 0.451 56.500 56.100 -0.086 0.000 1.048 312 R CB 0.661 30.869 30.300 -0.153 0.000 0.983 312 R HN 0.332 nan 8.270 nan 0.000 0.450 313 G N 2.359 111.144 108.800 -0.024 0.000 2.479 313 G HA2 -0.255 3.735 3.960 0.049 0.000 0.220 313 G HA3 -0.255 3.735 3.960 0.049 0.000 0.220 313 G C 0.612 175.519 174.900 0.011 0.000 1.115 313 G CA 0.538 45.635 45.100 -0.005 0.000 0.757 313 G HN 0.589 nan 8.290 nan 0.000 0.560 314 D N 0.185 120.579 120.400 -0.009 0.000 2.311 314 D HA -0.053 4.617 4.640 0.049 0.000 0.212 314 D C 2.027 178.381 176.300 0.090 0.000 0.972 314 D CA 0.468 54.490 54.000 0.036 0.000 0.887 314 D CB -0.027 40.703 40.800 -0.117 0.000 0.915 314 D HN 0.353 nan 8.370 nan 0.000 0.497 315 L N -0.020 121.175 121.223 -0.046 0.000 2.628 315 L HA 0.152 4.522 4.340 0.049 0.000 0.229 315 L C 1.595 178.343 176.870 -0.204 0.000 1.137 315 L CA -0.184 54.557 54.840 -0.165 0.000 0.909 315 L CB -0.099 41.825 42.059 -0.224 0.000 1.137 315 L HN -0.060 nan 8.230 nan 0.000 0.470 316 N N 1.533 120.224 118.700 -0.016 0.000 2.137 316 N HA -0.229 4.540 4.740 0.049 0.000 0.190 316 N C 1.854 177.449 175.510 0.142 0.000 1.017 316 N CA 1.658 54.730 53.050 0.038 0.000 0.859 316 N CB -0.071 38.484 38.487 0.113 0.000 1.002 316 N HN 0.559 nan 8.380 nan 0.000 0.428 317 W N 0.302 121.734 121.300 0.220 0.000 2.392 317 W HA -0.052 4.635 4.660 0.045 0.000 0.279 317 W C 1.333 178.066 176.519 0.357 0.000 1.225 317 W CA 0.316 57.849 57.345 0.313 0.000 1.233 317 W CB -1.086 28.487 29.460 0.188 0.000 1.122 317 W HN 0.039 nan 8.180 nan 0.000 0.561 318 I N 1.207 121.471 120.570 -0.511 0.000 2.315 318 I HA -0.248 3.952 4.170 0.049 0.000 0.248 318 I C 2.699 178.815 176.117 -0.001 0.000 1.117 318 I CA 1.432 62.539 61.300 -0.321 0.000 1.404 318 I CB -0.494 37.270 38.000 -0.394 0.000 1.071 318 I HN -0.126 nan 8.210 nan 0.000 0.419 319 E N 0.591 120.746 120.200 -0.076 0.000 2.077 319 E HA -0.216 4.164 4.350 0.049 0.000 0.193 319 E C 2.167 178.712 176.600 -0.092 0.000 0.989 319 E CA 1.661 57.986 56.400 -0.125 0.000 0.800 319 E CB -0.377 29.164 29.700 -0.265 0.000 0.746 319 E HN 0.575 nan 8.360 nan 0.000 0.452 320 Y N 1.487 121.854 120.300 0.112 0.000 2.133 320 Y HA -0.156 4.423 4.550 0.048 0.000 0.287 320 Y C 2.742 178.729 175.900 0.145 0.000 1.134 320 Y CA 1.297 59.479 58.100 0.137 0.000 1.133 320 Y CB -0.218 38.366 38.460 0.206 0.000 0.987 320 Y HN 0.063 nan 8.280 nan 0.000 0.502 321 Q N -0.123 119.956 119.800 0.465 0.000 2.079 321 Q HA -0.208 4.162 4.340 0.049 0.000 0.200 321 Q C 2.359 178.480 176.000 0.202 0.000 0.974 321 Q CA 1.214 57.331 55.803 0.523 0.000 0.840 321 Q CB -0.240 29.039 28.738 0.902 0.000 0.898 321 Q HN 0.424 nan 8.270 nan 0.000 0.430 322 R N 0.416 120.850 120.500 -0.110 0.000 2.096 322 R HA -0.108 4.262 4.340 0.049 0.000 0.235 322 R C 2.142 178.240 176.300 -0.337 0.000 1.127 322 R CA 1.122 56.835 56.100 -0.645 0.000 0.968 322 R CB -0.165 29.863 30.300 -0.453 0.000 0.861 322 R HN 0.217 nan 8.270 nan 0.000 0.440 323 A N 0.786 123.502 122.820 -0.173 0.000 1.972 323 A HA -0.175 4.174 4.320 0.049 0.000 0.219 323 A C 2.146 179.605 177.584 -0.209 0.000 1.169 323 A CA 1.361 53.300 52.037 -0.163 0.000 0.635 323 A CB -0.423 18.508 19.000 -0.115 0.000 0.810 323 A HN 0.350 nan 8.150 nan 0.000 0.446 324 R N -1.978 118.361 120.500 -0.268 0.000 2.090 324 R HA 0.084 4.454 4.340 0.049 0.000 0.219 324 R C 1.364 177.308 176.300 -0.594 0.000 1.100 324 R CA 1.256 57.061 56.100 -0.491 0.000 0.991 324 R CB -0.151 29.699 30.300 -0.750 0.000 0.893 324 R HN 0.497 nan 8.270 nan 0.000 0.443 325 F N -0.701 119.188 119.950 -0.102 0.000 2.714 325 F HA 0.336 4.892 4.527 0.049 0.000 0.294 325 F C 1.435 177.183 175.800 -0.088 0.000 1.120 325 F CA 0.411 58.386 58.000 -0.041 0.000 1.398 325 F CB 0.762 39.848 39.000 0.144 0.000 1.120 325 F HN 0.290 nan 8.300 nan 0.000 0.589 326 G N 1.533 110.259 108.800 -0.124 0.000 2.179 326 G HA2 -0.339 3.651 3.960 0.049 0.000 0.257 326 G HA3 -0.339 3.651 3.960 0.049 0.000 0.257 326 G C 0.271 175.129 174.900 -0.071 0.000 1.010 326 G CA 0.200 45.216 45.100 -0.140 0.000 0.736 326 G HN 0.404 nan 8.290 nan 0.000 0.513 327 F N -0.436 119.607 119.950 0.154 0.000 2.485 327 F HA 0.720 5.277 4.527 0.050 0.000 0.327 327 F C 0.784 176.654 175.800 0.117 0.000 1.203 327 F CA -1.061 57.021 58.000 0.136 0.000 1.295 327 F CB 0.263 39.370 39.000 0.179 0.000 1.191 327 F HN 0.448 nan 8.300 nan 0.000 0.588 328 A N 0.704 123.738 122.820 0.357 0.000 2.351 328 A HA 0.177 4.526 4.320 0.049 0.000 0.257 328 A C -0.226 177.494 177.584 0.226 0.000 1.087 328 A CA -0.367 51.789 52.037 0.199 0.000 0.798 328 A CB 0.040 19.107 19.000 0.111 0.000 1.033 328 A HN 0.800 nan 8.150 nan 0.000 0.488 329 D N 1.344 121.787 120.400 0.072 0.000 2.558 329 D HA 0.143 4.812 4.640 0.049 0.000 0.221 329 D C 1.028 177.218 176.300 -0.184 0.000 1.143 329 D CA 0.138 54.115 54.000 -0.038 0.000 1.010 329 D CB -0.185 40.589 40.800 -0.043 0.000 1.068 329 D HN 0.590 nan 8.370 nan 0.000 0.511 330 E N 1.056 121.098 120.200 -0.263 0.000 2.130 330 E HA -0.178 4.201 4.350 0.049 0.000 0.196 330 E C 1.407 177.759 176.600 -0.413 0.000 0.998 330 E CA 0.969 57.189 56.400 -0.300 0.000 0.806 330 E CB 0.186 29.709 29.700 -0.296 0.000 0.738 330 E HN 0.546 nan 8.360 nan 0.000 0.459 331 L N -0.770 120.042 121.223 -0.685 0.000 2.592 331 L HA 0.206 4.576 4.340 0.049 0.000 0.227 331 L C 1.239 177.699 176.870 -0.683 0.000 1.127 331 L CA 0.193 54.534 54.840 -0.833 0.000 0.884 331 L CB 0.187 41.331 42.059 -1.525 0.000 1.065 331 L HN 0.198 nan 8.230 nan 0.000 0.457 332 G N -0.180 108.358 108.800 -0.437 0.000 2.221 332 G HA2 -0.310 3.680 3.960 0.049 0.000 0.265 332 G HA3 -0.310 3.680 3.960 0.049 0.000 0.265 332 G C 0.585 175.445 174.900 -0.067 0.000 1.041 332 G CA 0.287 45.263 45.100 -0.207 0.000 0.807 332 G HN 0.413 nan 8.290 nan 0.000 0.502 333 F N -0.709 119.186 119.950 -0.091 0.000 2.293 333 F HA 0.169 4.724 4.527 0.047 0.000 0.297 333 F C 2.119 177.870 175.800 -0.081 0.000 1.089 333 F CA 0.164 58.125 58.000 -0.065 0.000 1.377 333 F CB 0.048 39.015 39.000 -0.055 0.000 1.051 333 F HN 0.169 nan 8.300 nan 0.000 0.511 334 M N 1.932 121.584 119.600 0.087 0.000 3.759 334 M HA 0.046 4.555 4.480 0.049 0.000 0.190 334 M C 1.175 177.424 176.300 -0.084 0.000 1.478 334 M CA 0.343 55.623 55.300 -0.034 0.000 1.691 334 M CB -1.613 30.941 32.600 -0.077 0.000 1.113 334 M HN 0.165 nan 8.290 nan 0.000 0.542 335 T N -1.955 112.571 114.554 -0.045 0.000 3.115 335 T HA 0.184 4.564 4.350 0.049 0.000 0.235 335 T C 0.980 175.631 174.700 -0.082 0.000 0.999 335 T CA 0.196 62.263 62.100 -0.056 0.000 1.276 335 T CB -0.476 68.383 68.868 -0.015 0.000 0.967 335 T HN 0.331 nan 8.240 nan 0.000 0.420 336 V N 0.952 120.832 119.914 -0.057 0.000 3.083 336 V HA 0.593 4.743 4.120 0.049 0.000 0.306 336 V C -2.839 173.206 176.094 -0.082 0.000 1.077 336 V CA -2.562 59.702 62.300 -0.061 0.000 1.073 336 V CB 0.131 31.933 31.823 -0.036 0.000 1.081 336 V HN 0.197 nan 8.190 nan 0.000 0.474 337 P HA 0.424 nan 4.420 nan 0.000 0.269 337 P C -0.710 176.575 177.300 -0.026 0.000 1.215 337 P CA 0.059 63.120 63.100 -0.064 0.000 0.780 337 P CB 0.351 32.030 31.700 -0.035 0.000 0.898 338 I N 1.811 122.373 120.570 -0.012 0.000 2.530 338 I HA 0.512 4.711 4.170 0.049 0.000 0.297 338 I C -0.614 175.578 176.117 0.126 0.000 1.011 338 I CA -0.691 60.623 61.300 0.024 0.000 1.107 338 I CB 1.418 39.396 38.000 -0.036 0.000 1.285 338 I HN 0.258 nan 8.210 nan 0.000 0.436 339 F N 5.087 125.019 119.950 -0.030 0.000 2.585 339 F HA 0.473 5.029 4.527 0.048 0.000 0.319 339 F C -1.521 174.282 175.800 0.004 0.000 1.165 339 F CA -0.409 57.586 58.000 -0.009 0.000 0.949 339 F CB 1.395 40.387 39.000 -0.013 0.000 1.218 339 F HN 0.388 nan 8.300 nan 0.000 0.453 340 D N 8.017 128.073 120.400 -0.574 0.000 2.479 340 D HA 0.420 5.090 4.640 0.049 0.000 0.246 340 D C -2.379 173.583 176.300 -0.563 0.000 1.336 340 D CA -2.162 51.575 54.000 -0.439 0.000 0.967 340 D CB 2.576 43.295 40.800 -0.135 0.000 1.275 340 D HN 0.139 nan 8.370 nan 0.000 0.577 341 P HA -0.145 nan 4.420 nan 0.000 0.216 341 P C 0.986 178.202 177.300 -0.140 0.000 1.153 341 P CA 1.201 64.085 63.100 -0.361 0.000 0.858 341 P CB 0.238 31.831 31.700 -0.179 0.000 0.789 342 R N -1.094 119.360 120.500 -0.076 0.000 2.237 342 R HA -0.016 4.354 4.340 0.049 0.000 0.219 342 R C 0.873 177.270 176.300 0.163 0.000 1.080 342 R CA 1.568 57.722 56.100 0.089 0.000 0.995 342 R CB -0.806 29.491 30.300 -0.004 0.000 0.875 342 R HN 0.319 nan 8.270 nan 0.000 0.462 343 T N -3.557 110.961 114.554 -0.060 0.000 3.374 343 T HA 0.391 4.771 4.350 0.049 0.000 0.267 343 T C 0.774 175.156 174.700 -0.529 0.000 0.996 343 T CA -0.058 61.879 62.100 -0.272 0.000 0.977 343 T CB 1.102 69.944 68.868 -0.044 0.000 1.149 343 T HN 0.273 nan 8.240 nan 0.000 0.517 344 G N 0.024 108.419 108.800 -0.675 0.000 2.136 344 G HA2 0.212 4.202 3.960 0.049 0.000 0.242 344 G HA3 0.212 4.202 3.960 0.049 0.000 0.242 344 G C 0.944 175.810 174.900 -0.056 0.000 0.989 344 G CA 0.198 44.981 45.100 -0.528 0.000 0.682 344 G HN 1.874 nan 8.290 nan 0.000 0.522 345 G N -0.875 107.796 108.800 -0.214 0.000 2.520 345 G HA2 0.136 4.126 3.960 0.049 0.000 0.248 345 G HA3 0.136 4.126 3.960 0.049 0.000 0.248 345 G C 0.432 175.222 174.900 -0.183 0.000 1.161 345 G CA 0.905 45.812 45.100 -0.321 0.000 0.946 345 G HN 1.993 nan 8.290 nan 0.000 0.565 346 S N 1.315 117.128 115.700 0.188 0.000 2.400 346 S HA 0.580 5.080 4.470 0.049 0.000 0.295 346 S C 1.469 176.103 174.600 0.056 0.000 1.113 346 S CA 0.656 58.980 58.200 0.206 0.000 1.064 346 S CB 0.670 64.051 63.200 0.301 0.000 0.990 346 S HN 1.946 nan 8.310 nan 0.000 0.502 347 A N 4.671 127.447 122.820 -0.072 0.000 2.015 347 A HA 0.018 4.367 4.320 0.049 0.000 0.219 347 A C 2.126 179.573 177.584 -0.229 0.000 1.163 347 A CA 1.767 53.590 52.037 -0.358 0.000 0.646 347 A CB -0.974 17.670 19.000 -0.594 0.000 0.806 347 A HN 0.766 nan 8.150 nan 0.000 0.448 348 T N 0.125 114.625 114.554 -0.091 0.000 2.737 348 T HA -0.126 4.254 4.350 0.049 0.000 0.265 348 T C 1.833 176.576 174.700 0.073 0.000 1.038 348 T CA 1.532 63.618 62.100 -0.024 0.000 1.144 348 T CB -0.325 68.507 68.868 -0.059 0.000 0.866 348 T HN 0.354 nan 8.240 nan 0.000 0.434 349 L N 0.723 121.984 121.223 0.064 0.000 2.056 349 L HA 0.113 4.483 4.340 0.049 0.000 0.207 349 L C 1.937 178.851 176.870 0.072 0.000 1.078 349 L CA 1.663 56.557 54.840 0.090 0.000 0.749 349 L CB -0.437 41.678 42.059 0.092 0.000 0.901 349 L HN 0.235 nan 8.230 nan 0.000 0.433 350 L N -1.424 119.819 121.223 0.032 0.000 2.446 350 L HA 0.189 4.559 4.340 0.049 0.000 0.219 350 L C 1.884 178.734 176.870 -0.034 0.000 1.116 350 L CA 0.618 55.467 54.840 0.015 0.000 0.844 350 L CB -0.358 41.742 42.059 0.069 0.000 0.970 350 L HN 0.346 nan 8.230 nan 0.000 0.457 351 A N -1.970 120.796 122.820 -0.091 0.000 2.150 351 A HA 0.070 4.419 4.320 0.049 0.000 0.191 351 A C 0.313 177.837 177.584 -0.100 0.000 1.591 351 A CA -0.264 51.703 52.037 -0.117 0.000 1.142 351 A CB -0.060 18.828 19.000 -0.187 0.000 1.326 351 A HN 0.165 nan 8.150 nan 0.000 0.470 352 Y N 3.738 123.936 120.300 -0.170 0.000 2.729 352 Y HA 0.314 4.894 4.550 0.051 0.000 0.331 352 Y C 0.216 176.026 175.900 -0.150 0.000 1.208 352 Y CA 0.015 58.031 58.100 -0.139 0.000 1.521 352 Y CB 0.330 38.737 38.460 -0.089 0.000 1.233 352 Y HN 0.295 nan 8.280 nan 0.000 0.539 353 K N 8.634 128.594 120.400 -0.733 0.000 2.507 353 K HA 0.484 4.833 4.320 0.049 0.000 0.253 353 K C -2.893 173.222 176.600 -0.808 0.000 0.969 353 K CA -1.748 54.083 56.287 -0.761 0.000 0.908 353 K CB 1.546 33.726 32.500 -0.533 0.000 1.127 353 K HN 0.400 nan 8.250 nan 0.000 0.437 354 P HA 0.000 nan 4.420 nan 0.000 0.216 354 P CA 0.000 62.849 63.100 -0.418 0.000 0.800 354 P CB 0.000 31.581 31.700 -0.197 0.000 0.726