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 2q3s_1_A DATA FIRST_RESID 1 DATA SEQUENCE SASFDGPKFK XTDGSYVQTK TIDVGSSTDI SPYLSLIRED SILNGNRAVI DATA SEQUENCE FDVYWDVGFX XXXXXTKTSG WSLSSVKLST RNLCLFLRLP KPFHDNLKDL DATA SEQUENCE YRFFASKFVT FVGVQIEEDL DLLRENHGLV IRNAINVGKL AAEARGTLVL DATA SEQUENCE EFLGTRELAH RVLWSDLGQL DSIEAKWEKA GPEEQLEAAA IEGWLIVNVW DATA SEQUENCE DQLSDE 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.522 174.600 -0.129 0.000 1.055 1 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 1 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 2 A N 0.729 123.452 122.820 -0.163 0.000 2.414 2 A HA 0.984 5.305 4.320 0.001 0.000 0.306 2 A C -0.221 177.293 177.584 -0.118 0.000 1.054 2 A CA -0.291 51.580 52.037 -0.278 0.000 0.724 2 A CB 1.739 20.376 19.000 -0.605 0.000 1.267 2 A HN 2.033 nan 8.150 nan 0.000 0.418 3 S N 0.212 115.878 115.700 -0.057 0.000 2.625 3 S HA 0.784 5.255 4.470 0.001 0.000 0.271 3 S C -1.869 172.843 174.600 0.185 0.000 1.161 3 S CA -0.416 57.871 58.200 0.144 0.000 0.820 3 S CB 0.801 64.068 63.200 0.110 0.000 1.137 3 S HN 0.678 nan 8.310 nan 0.000 0.470 4 F N 2.670 122.705 119.950 0.142 0.000 2.319 4 F HA 0.304 4.831 4.527 0.001 0.000 0.356 4 F C 0.402 176.241 175.800 0.065 0.000 1.100 4 F CA -1.023 57.058 58.000 0.136 0.000 1.220 4 F CB 0.925 40.001 39.000 0.127 0.000 1.506 4 F HN 0.604 nan 8.300 nan 0.000 0.512 5 D N -0.577 119.918 120.400 0.158 0.000 2.323 5 D HA 0.123 4.764 4.640 0.001 0.000 0.239 5 D C 1.191 177.521 176.300 0.048 0.000 1.129 5 D CA -0.035 54.013 54.000 0.080 0.000 0.865 5 D CB -0.206 40.620 40.800 0.043 0.000 0.913 5 D HN 0.397 nan 8.370 nan 0.000 0.517 6 G N 0.993 109.841 108.800 0.080 0.000 2.621 6 G HA2 0.403 4.364 3.960 0.001 0.000 0.271 6 G HA3 0.403 4.364 3.960 0.001 0.000 0.271 6 G C -2.200 172.695 174.900 -0.008 0.000 1.236 6 G CA -1.209 43.919 45.100 0.047 0.000 0.958 6 G HN 0.043 nan 8.290 nan 0.000 0.512 7 P HA 0.212 nan 4.420 nan 0.000 0.272 7 P C -0.710 176.305 177.300 -0.474 0.000 1.230 7 P CA -0.090 62.821 63.100 -0.315 0.000 0.788 7 P CB 0.947 32.376 31.700 -0.452 0.000 0.949 8 K N 0.549 120.648 120.400 -0.502 0.000 2.123 8 K HA 0.632 4.953 4.320 0.001 0.000 0.248 8 K C -0.970 175.235 176.600 -0.658 0.000 0.969 8 K CA -0.648 55.437 56.287 -0.336 0.000 0.882 8 K CB 0.873 33.358 32.500 -0.027 0.000 1.080 8 K HN 0.177 nan 8.250 nan 0.000 0.441 9 F N 1.256 121.256 119.950 0.083 0.000 2.686 9 F HA 0.301 4.829 4.527 0.001 0.000 0.365 9 F C 0.468 176.125 175.800 -0.238 0.000 1.196 9 F CA -0.950 57.029 58.000 -0.035 0.000 1.198 9 F CB 1.167 40.151 39.000 -0.028 0.000 1.454 9 F HN 0.614 nan 8.300 nan 0.000 0.539 13 D N 1.692 122.018 120.400 -0.123 0.000 2.340 13 D HA 0.432 5.073 4.640 0.001 0.000 0.217 13 D C 1.732 178.010 176.300 -0.037 0.000 1.081 13 D CA 0.663 54.676 54.000 0.021 0.000 0.842 13 D CB -0.091 40.829 40.800 0.200 0.000 0.934 13 D HN 0.940 nan 8.370 nan 0.000 0.511 14 G N 0.513 109.225 108.800 -0.146 0.000 2.234 14 G HA2 -0.301 3.660 3.960 0.001 0.000 0.235 14 G HA3 -0.301 3.660 3.960 0.001 0.000 0.235 14 G C 0.509 175.302 174.900 -0.179 0.000 0.997 14 G CA 0.339 45.355 45.100 -0.139 0.000 0.623 14 G HN 0.817 nan 8.290 nan 0.000 0.514 15 S N -0.368 115.231 115.700 -0.169 0.000 2.600 15 S HA 0.614 5.085 4.470 0.001 0.000 0.265 15 S C -0.343 174.089 174.600 -0.281 0.000 1.325 15 S CA -0.150 57.993 58.200 -0.096 0.000 1.002 15 S CB 1.153 64.346 63.200 -0.013 0.000 0.921 15 S HN 0.538 nan 8.310 nan 0.000 0.554 16 Y N 0.116 120.355 120.300 -0.101 0.000 2.326 16 Y HA 0.438 4.989 4.550 0.001 0.000 0.331 16 Y C -0.272 175.589 175.900 -0.064 0.000 0.962 16 Y CA -0.908 57.135 58.100 -0.095 0.000 1.167 16 Y CB 1.602 40.020 38.460 -0.071 0.000 1.148 16 Y HN 0.518 nan 8.280 nan 0.000 0.463 17 V N 4.934 124.883 119.914 0.058 0.000 2.455 17 V HA 0.141 4.262 4.120 0.001 0.000 0.273 17 V C -0.174 176.004 176.094 0.140 0.000 1.045 17 V CA -0.584 61.785 62.300 0.115 0.000 0.976 17 V CB 0.743 32.665 31.823 0.165 0.000 0.993 17 V HN 0.703 nan 8.190 nan 0.000 0.475 18 Q N 3.270 123.115 119.800 0.075 0.000 2.279 18 Q HA 0.464 4.804 4.340 0.001 0.000 0.256 18 Q C 0.410 176.473 176.000 0.104 0.000 0.937 18 Q CA -0.258 55.572 55.803 0.045 0.000 0.933 18 Q CB 1.479 30.195 28.738 -0.037 0.000 1.189 18 Q HN 0.935 nan 8.270 nan 0.000 0.417 19 T N -0.479 114.201 114.554 0.210 0.000 2.938 19 T HA 0.805 5.156 4.350 0.001 0.000 0.285 19 T C -0.761 174.186 174.700 0.413 0.000 1.028 19 T CA -0.888 61.428 62.100 0.360 0.000 1.005 19 T CB 1.830 70.972 68.868 0.458 0.000 1.157 19 T HN 0.418 nan 8.240 nan 0.000 0.550 20 K N -0.191 120.472 120.400 0.440 0.000 2.600 20 K HA 0.493 4.814 4.320 0.001 0.000 0.262 20 K C -1.823 174.891 176.600 0.189 0.000 0.935 20 K CA -0.274 56.163 56.287 0.249 0.000 0.866 20 K CB 1.700 34.301 32.500 0.168 0.000 1.354 20 K HN 0.849 nan 8.250 nan 0.000 0.419 21 T N 4.524 119.097 114.554 0.033 0.000 2.841 21 T HA 0.608 4.959 4.350 0.001 0.000 0.285 21 T C -0.462 174.172 174.700 -0.110 0.000 0.991 21 T CA -0.529 61.580 62.100 0.015 0.000 0.966 21 T CB 0.386 69.224 68.868 -0.050 0.000 0.962 21 T HN 0.437 nan 8.240 nan 0.000 0.438 22 I N 2.480 122.967 120.570 -0.138 0.000 2.433 22 I HA 0.350 4.521 4.170 0.001 0.000 0.292 22 I C -0.608 175.438 176.117 -0.118 0.000 1.001 22 I CA -1.005 60.180 61.300 -0.191 0.000 1.119 22 I CB 1.766 39.586 38.000 -0.300 0.000 1.289 22 I HN 0.455 nan 8.210 nan 0.000 0.438 23 D N 6.171 126.510 120.400 -0.101 0.000 2.347 23 D HA 0.223 4.864 4.640 0.001 0.000 0.235 23 D C -0.325 175.933 176.300 -0.070 0.000 1.149 23 D CA -0.098 53.860 54.000 -0.069 0.000 0.850 23 D CB 1.760 42.526 40.800 -0.056 0.000 1.061 23 D HN 0.030 nan 8.370 nan 0.000 0.487 24 V N 2.613 122.489 119.914 -0.064 0.000 2.408 24 V HA 0.521 4.641 4.120 0.001 0.000 0.267 24 V C 1.154 177.221 176.094 -0.046 0.000 1.047 24 V CA -0.395 61.866 62.300 -0.065 0.000 0.937 24 V CB 1.200 32.973 31.823 -0.083 0.000 0.999 24 V HN 0.551 nan 8.190 nan 0.000 0.472 25 G N 2.846 111.613 108.800 -0.055 0.000 2.642 25 G HA2 0.402 4.362 3.960 0.001 0.000 0.291 25 G HA3 0.402 4.362 3.960 0.001 0.000 0.291 25 G C 0.959 175.793 174.900 -0.110 0.000 1.345 25 G CA 0.240 45.302 45.100 -0.064 0.000 1.043 25 G HN 0.757 nan 8.290 nan 0.000 0.528 26 S N -1.586 113.977 115.700 -0.229 0.000 2.561 26 S HA -0.028 4.443 4.470 0.001 0.000 0.225 26 S C 1.586 176.038 174.600 -0.247 0.000 0.977 26 S CA 1.190 59.112 58.200 -0.462 0.000 0.926 26 S CB -0.033 62.396 63.200 -1.285 0.000 0.769 26 S HN 0.972 nan 8.310 nan 0.000 0.533 27 S N -0.560 115.054 115.700 -0.144 0.000 2.780 27 S HA 0.224 4.695 4.470 0.001 0.000 0.248 27 S C 0.167 174.737 174.600 -0.050 0.000 1.036 27 S CA -0.513 57.638 58.200 -0.081 0.000 1.061 27 S CB -0.243 62.916 63.200 -0.069 0.000 1.037 27 S HN 0.261 nan 8.310 nan 0.000 0.584 28 T N 3.707 118.230 114.554 -0.052 0.000 2.853 28 T HA 0.188 4.538 4.350 0.001 0.000 0.298 28 T C -0.631 174.059 174.700 -0.017 0.000 0.978 28 T CA 0.258 62.337 62.100 -0.034 0.000 1.152 28 T CB 0.542 69.383 68.868 -0.046 0.000 0.914 28 T HN 0.240 nan 8.240 nan 0.000 0.539 29 D N 2.915 123.316 120.400 0.001 0.000 2.359 29 D HA 0.179 4.820 4.640 0.001 0.000 0.230 29 D C 1.060 177.386 176.300 0.043 0.000 1.118 29 D CA -0.834 53.172 54.000 0.010 0.000 0.844 29 D CB 0.438 41.239 40.800 0.003 0.000 1.059 29 D HN 0.609 nan 8.370 nan 0.000 0.493 30 I N 1.102 121.693 120.570 0.035 0.000 3.956 30 I HA 0.064 4.235 4.170 0.001 0.000 0.333 30 I C 1.580 177.726 176.117 0.048 0.000 1.302 30 I CA -0.186 61.163 61.300 0.082 0.000 1.122 30 I CB 0.094 38.092 38.000 -0.003 0.000 1.013 30 I HN 0.188 nan 8.210 nan 0.000 0.405 31 S N 2.373 118.077 115.700 0.007 0.000 2.387 31 S HA -0.025 4.446 4.470 0.001 0.000 0.230 31 S C -0.314 174.247 174.600 -0.064 0.000 1.035 31 S CA 1.197 59.388 58.200 -0.015 0.000 1.014 31 S CB -1.923 61.275 63.200 -0.003 0.000 0.836 31 S HN 0.358 nan 8.310 nan 0.000 0.466 32 P HA -0.015 nan 4.420 nan 0.000 0.218 32 P C 0.681 177.722 177.300 -0.433 0.000 1.149 32 P CA 1.055 63.972 63.100 -0.305 0.000 0.817 32 P CB -0.159 31.274 31.700 -0.445 0.000 0.785 33 Y N -1.080 119.130 120.300 -0.150 0.000 2.231 33 Y HA -0.010 4.541 4.550 0.001 0.000 0.294 33 Y C 2.280 178.117 175.900 -0.106 0.000 1.120 33 Y CA 0.798 58.785 58.100 -0.188 0.000 1.141 33 Y CB -1.296 36.984 38.460 -0.299 0.000 1.022 33 Y HN -0.217 nan 8.280 nan 0.000 0.523 34 L N -0.946 120.231 121.223 -0.076 0.000 2.079 34 L HA -0.263 4.078 4.340 0.001 0.000 0.210 34 L C 2.372 179.201 176.870 -0.068 0.000 1.081 34 L CA 1.418 56.068 54.840 -0.317 0.000 0.752 34 L CB -0.726 41.054 42.059 -0.465 0.000 0.896 34 L HN 0.147 nan 8.230 nan 0.000 0.433 35 S N 0.127 115.820 115.700 -0.012 0.000 2.370 35 S HA -0.154 4.316 4.470 0.001 0.000 0.226 35 S C 1.972 176.603 174.600 0.051 0.000 1.033 35 S CA 1.308 59.526 58.200 0.030 0.000 1.011 35 S CB -0.290 62.897 63.200 -0.021 0.000 0.852 35 S HN 0.304 nan 8.310 nan 0.000 0.457 36 L N 0.691 121.951 121.223 0.061 0.000 2.156 36 L HA -0.057 4.283 4.340 0.001 0.000 0.208 36 L C 2.098 179.057 176.870 0.148 0.000 1.095 36 L CA 0.472 55.388 54.840 0.127 0.000 0.770 36 L CB -0.399 41.813 42.059 0.255 0.000 0.914 36 L HN 0.273 nan 8.230 nan 0.000 0.439 37 I N 0.016 120.688 120.570 0.171 0.000 2.113 37 I HA -0.308 3.863 4.170 0.001 0.000 0.238 37 I C 2.705 178.928 176.117 0.177 0.000 1.070 37 I CA 1.498 62.891 61.300 0.156 0.000 1.332 37 I CB -1.099 36.966 38.000 0.109 0.000 1.044 37 I HN 0.317 nan 8.210 nan 0.000 0.402 38 R N 0.710 121.371 120.500 0.268 0.000 2.091 38 R HA -0.229 4.112 4.340 0.001 0.000 0.238 38 R C 2.243 178.585 176.300 0.071 0.000 1.136 38 R CA 1.919 58.144 56.100 0.210 0.000 0.959 38 R CB -0.227 30.234 30.300 0.268 0.000 0.856 38 R HN 0.454 nan 8.270 nan 0.000 0.437 39 E N 0.173 120.408 120.200 0.058 0.000 2.051 39 E HA -0.250 4.101 4.350 0.001 0.000 0.192 39 E C 1.466 178.076 176.600 0.017 0.000 0.991 39 E CA 1.982 58.391 56.400 0.015 0.000 0.799 39 E CB -0.140 29.570 29.700 0.016 0.000 0.748 39 E HN 0.421 nan 8.360 nan 0.000 0.449 40 D N -0.568 119.851 120.400 0.031 0.000 2.097 40 D HA -0.144 4.496 4.640 0.001 0.000 0.197 40 D C 2.072 178.381 176.300 0.016 0.000 0.984 40 D CA 1.500 55.509 54.000 0.016 0.000 0.826 40 D CB -0.204 40.595 40.800 -0.002 0.000 0.973 40 D HN 0.086 nan 8.370 nan 0.000 0.460 41 S N -0.765 114.949 115.700 0.022 0.000 2.368 41 S HA -0.206 4.264 4.470 0.001 0.000 0.226 41 S C 2.055 176.655 174.600 -0.001 0.000 1.044 41 S CA 1.457 59.659 58.200 0.003 0.000 1.062 41 S CB -0.512 62.676 63.200 -0.020 0.000 0.931 41 S HN 0.353 nan 8.310 nan 0.000 0.440 42 I N 0.808 121.375 120.570 -0.005 0.000 2.133 42 I HA -0.149 4.021 4.170 0.001 0.000 0.238 42 I C 2.114 178.231 176.117 -0.001 0.000 1.074 42 I CA 1.267 62.561 61.300 -0.009 0.000 1.342 42 I CB -0.289 37.692 38.000 -0.032 0.000 1.053 42 I HN 0.306 nan 8.210 nan 0.000 0.404 43 L N 0.136 121.358 121.223 -0.002 0.000 2.395 43 L HA -0.050 4.291 4.340 0.001 0.000 0.218 43 L C 1.386 178.263 176.870 0.011 0.000 1.130 43 L CA 0.797 55.638 54.840 0.002 0.000 0.826 43 L CB -0.327 41.731 42.059 -0.002 0.000 0.941 43 L HN 0.365 nan 8.230 nan 0.000 0.451 44 N N -1.126 117.584 118.700 0.016 0.000 2.113 44 N HA 0.101 4.842 4.740 0.001 0.000 0.223 44 N C 1.273 176.804 175.510 0.036 0.000 1.310 44 N CA 0.635 53.701 53.050 0.026 0.000 0.896 44 N CB 1.352 39.855 38.487 0.027 0.000 1.097 44 N HN 0.186 nan 8.380 nan 0.000 0.507 45 G N 0.201 109.021 108.800 0.033 0.000 3.596 45 G HA2 0.137 4.097 3.960 0.001 0.000 0.274 45 G HA3 0.137 4.097 3.960 0.001 0.000 0.274 45 G C 0.069 175.009 174.900 0.067 0.000 1.007 45 G CA -0.289 44.839 45.100 0.047 0.000 0.825 45 G HN 0.187 nan 8.290 nan 0.000 0.508 46 N N 0.165 118.899 118.700 0.058 0.000 2.776 46 N HA -0.198 4.542 4.740 0.001 0.000 0.250 46 N C 0.788 176.344 175.510 0.076 0.000 1.112 46 N CA 0.471 53.568 53.050 0.079 0.000 0.733 46 N CB -0.702 37.853 38.487 0.115 0.000 1.097 46 N HN 0.457 nan 8.380 nan 0.000 0.558 47 R N -3.222 117.288 120.500 0.016 0.000 3.770 47 R HA -0.210 4.131 4.340 0.001 0.000 0.305 47 R C -0.336 175.879 176.300 -0.143 0.000 1.184 47 R CA 0.938 57.011 56.100 -0.046 0.000 0.823 47 R CB -1.831 28.460 30.300 -0.015 0.000 1.285 47 R HN 0.446 nan 8.270 nan 0.000 0.499 48 A N 0.277 123.011 122.820 -0.145 0.000 2.312 48 A HA 0.696 5.017 4.320 0.001 0.000 0.326 48 A C -0.093 177.291 177.584 -0.333 0.000 1.172 48 A CA -0.417 51.396 52.037 -0.374 0.000 0.821 48 A CB 1.464 20.189 19.000 -0.457 0.000 1.166 48 A HN 0.031 nan 8.150 nan 0.000 0.493 49 V N 3.836 123.473 119.914 -0.462 0.000 2.447 49 V HA 0.283 4.404 4.120 0.001 0.000 0.292 49 V C -0.670 175.367 176.094 -0.094 0.000 1.021 49 V CA -0.275 61.860 62.300 -0.274 0.000 0.850 49 V CB 1.068 32.651 31.823 -0.401 0.000 1.005 49 V HN 0.795 nan 8.190 nan 0.000 0.426 50 I N 5.668 126.254 120.570 0.028 0.000 2.764 50 I HA 0.659 4.829 4.170 0.001 0.000 0.294 50 I C -0.076 176.243 176.117 0.335 0.000 1.045 50 I CA 0.204 61.575 61.300 0.118 0.000 1.340 50 I CB 0.995 39.013 38.000 0.031 0.000 1.436 50 I HN 0.690 nan 8.210 nan 0.000 0.567 51 F N 0.952 120.957 119.950 0.091 0.000 2.985 51 F HA 0.766 5.294 4.527 0.001 0.000 0.322 51 F C -1.655 174.195 175.800 0.083 0.000 1.187 51 F CA -0.914 57.165 58.000 0.132 0.000 0.910 51 F CB 1.594 40.761 39.000 0.280 0.000 1.411 51 F HN 0.364 nan 8.300 nan 0.000 0.492 52 D N 0.411 120.870 120.400 0.098 0.000 2.685 52 D HA 0.513 5.154 4.640 0.001 0.000 0.236 52 D C -1.754 174.606 176.300 0.100 0.000 1.233 52 D CA -0.141 53.778 54.000 -0.135 0.000 0.760 52 D CB 2.631 43.320 40.800 -0.185 0.000 1.410 52 D HN 0.977 nan 8.370 nan 0.000 0.439 53 V N -0.439 119.425 119.914 -0.084 0.000 2.864 53 V HA 0.775 4.896 4.120 0.001 0.000 0.314 53 V C -1.293 174.585 176.094 -0.360 0.000 1.073 53 V CA -0.608 61.631 62.300 -0.101 0.000 0.956 53 V CB 1.655 33.326 31.823 -0.253 0.000 1.023 53 V HN 0.437 nan 8.190 nan 0.000 0.435 54 Y N 0.963 121.111 120.300 -0.254 0.000 2.352 54 Y HA 0.678 5.229 4.550 0.001 0.000 0.339 54 Y C -0.641 175.133 175.900 -0.210 0.000 0.992 54 Y CA -0.979 57.058 58.100 -0.106 0.000 1.100 54 Y CB 1.731 40.214 38.460 0.037 0.000 1.192 54 Y HN 0.761 nan 8.280 nan 0.000 0.458 55 W N 2.396 123.865 121.300 0.281 0.000 2.529 55 W HA 0.362 5.023 4.660 0.001 0.000 0.321 55 W C -0.564 176.017 176.519 0.104 0.000 1.047 55 W CA -0.575 56.922 57.345 0.253 0.000 1.216 55 W CB 1.383 31.094 29.460 0.418 0.000 1.357 55 W HN 0.367 nan 8.180 nan 0.000 0.489 56 D N 2.486 123.090 120.400 0.339 0.000 2.274 56 D HA 0.287 4.928 4.640 0.001 0.000 0.239 56 D C -0.797 175.482 176.300 -0.035 0.000 1.104 56 D CA -0.213 53.861 54.000 0.124 0.000 0.840 56 D CB 1.348 42.218 40.800 0.117 0.000 1.100 56 D HN 0.011 nan 8.370 nan 0.000 0.477 57 V N 3.540 123.309 119.914 -0.241 0.000 2.498 57 V HA 0.686 4.806 4.120 0.001 0.000 0.279 57 V C 1.134 177.075 176.094 -0.255 0.000 1.048 57 V CA -0.307 61.688 62.300 -0.508 0.000 0.967 57 V CB 1.191 32.669 31.823 -0.574 0.000 0.988 57 V HN 0.633 nan 8.190 nan 0.000 0.473 58 G N 3.203 111.909 108.800 -0.157 0.000 2.600 58 G HA2 0.768 4.729 3.960 0.001 0.000 0.303 58 G HA3 0.768 4.729 3.960 0.001 0.000 0.303 58 G C -1.271 173.804 174.900 0.293 0.000 1.253 58 G CA -0.568 44.531 45.100 -0.001 0.000 0.974 58 G HN 0.462 nan 8.290 nan 0.000 0.483 67 K N 1.464 121.848 120.400 -0.027 0.000 2.362 67 K HA 0.033 4.354 4.320 0.001 0.000 0.200 67 K C 1.938 178.559 176.600 0.035 0.000 1.046 67 K CA 1.757 58.035 56.287 -0.016 0.000 0.952 67 K CB 0.006 32.487 32.500 -0.033 0.000 0.753 67 K HN 0.730 nan 8.250 nan 0.000 0.466 68 T N -2.451 112.113 114.554 0.016 0.000 3.188 68 T HA 0.035 4.386 4.350 0.001 0.000 0.250 68 T C 1.373 176.154 174.700 0.134 0.000 1.077 68 T CA 0.330 62.471 62.100 0.068 0.000 0.967 68 T CB -0.048 68.685 68.868 -0.225 0.000 1.006 68 T HN 0.091 nan 8.240 nan 0.000 0.552 69 S N 0.575 116.321 115.700 0.078 0.000 2.555 69 S HA 0.145 4.615 4.470 0.001 0.000 0.230 69 S C 1.892 176.549 174.600 0.095 0.000 0.978 69 S CA 0.327 58.558 58.200 0.052 0.000 0.934 69 S CB -0.680 62.526 63.200 0.011 0.000 0.766 69 S HN 0.588 nan 8.310 nan 0.000 0.533 70 G N -0.040 108.857 108.800 0.162 0.000 3.284 70 G HA2 0.269 4.230 3.960 0.001 0.000 0.236 70 G HA3 0.269 4.230 3.960 0.001 0.000 0.236 70 G C -0.439 174.497 174.900 0.059 0.000 1.158 70 G CA -0.788 44.375 45.100 0.104 0.000 0.774 70 G HN 0.453 nan 8.290 nan 0.000 0.545 71 W N 0.762 122.050 121.300 -0.021 0.000 2.311 71 W HA 0.619 5.279 4.660 0.001 0.000 0.310 71 W C 0.333 177.019 176.519 0.279 0.000 1.274 71 W CA -0.537 56.818 57.345 0.017 0.000 1.215 71 W CB 1.382 30.590 29.460 -0.420 0.000 1.227 71 W HN -0.096 nan 8.180 nan 0.000 0.523 72 S N 3.871 119.899 115.700 0.547 0.000 2.566 72 S HA 0.317 4.788 4.470 0.001 0.000 0.324 72 S C -0.898 174.063 174.600 0.602 0.000 1.081 72 S CA -0.812 57.715 58.200 0.546 0.000 1.105 72 S CB 0.120 63.487 63.200 0.278 0.000 0.981 72 S HN 0.376 nan 8.310 nan 0.000 0.464 73 L N 5.457 127.024 121.223 0.573 0.000 2.678 73 L HA 0.216 4.557 4.340 0.001 0.000 0.276 73 L C 1.297 178.209 176.870 0.069 0.000 1.142 73 L CA 0.748 55.556 54.840 -0.052 0.000 0.961 73 L CB 0.309 42.143 42.059 -0.375 0.000 1.291 73 L HN 0.705 nan 8.230 nan 0.000 0.476 74 S N 1.902 117.647 115.700 0.075 0.000 2.421 74 S HA 0.232 4.703 4.470 0.001 0.000 0.224 74 S C 0.676 175.305 174.600 0.048 0.000 1.035 74 S CA 0.557 58.818 58.200 0.101 0.000 0.953 74 S CB 0.203 63.478 63.200 0.125 0.000 0.810 74 S HN 0.722 nan 8.310 nan 0.000 0.497 75 S N -0.352 115.373 115.700 0.042 0.000 2.607 75 S HA 0.664 5.135 4.470 0.001 0.000 0.273 75 S C -1.306 173.380 174.600 0.143 0.000 1.148 75 S CA -0.411 57.788 58.200 -0.001 0.000 0.833 75 S CB 1.991 65.045 63.200 -0.243 0.000 1.130 75 S HN 0.686 nan 8.310 nan 0.000 0.470 76 V N -0.249 119.738 119.914 0.122 0.000 2.888 76 V HA 0.789 4.909 4.120 0.001 0.000 0.309 76 V C -1.193 174.989 176.094 0.146 0.000 1.114 76 V CA -0.780 61.669 62.300 0.247 0.000 0.940 76 V CB 1.825 33.793 31.823 0.241 0.000 1.021 76 V HN 0.866 nan 8.190 nan 0.000 0.426 77 K N 4.274 124.799 120.400 0.209 0.000 2.244 77 K HA 0.783 5.103 4.320 0.001 0.000 0.260 77 K C -1.651 174.943 176.600 -0.010 0.000 0.951 77 K CA -0.799 55.370 56.287 -0.197 0.000 0.826 77 K CB 1.691 34.105 32.500 -0.143 0.000 1.108 77 K HN 0.886 nan 8.250 nan 0.000 0.433 78 L N 2.319 123.476 121.223 -0.109 0.000 2.362 78 L HA 0.437 4.777 4.340 0.001 0.000 0.275 78 L C -0.488 176.398 176.870 0.026 0.000 0.998 78 L CA -0.760 54.117 54.840 0.063 0.000 0.820 78 L CB 2.068 44.153 42.059 0.043 0.000 1.270 78 L HN 0.556 nan 8.230 nan 0.000 0.415 79 S N 0.933 116.685 115.700 0.087 0.000 2.547 79 S HA 0.797 5.268 4.470 0.001 0.000 0.281 79 S C -0.389 174.249 174.600 0.062 0.000 1.118 79 S CA -0.399 57.842 58.200 0.069 0.000 0.947 79 S CB 1.606 64.855 63.200 0.083 0.000 1.053 79 S HN 0.741 nan 8.310 nan 0.000 0.482 80 T N 1.323 115.910 114.554 0.055 0.000 2.804 80 T HA 0.484 4.834 4.350 0.001 0.000 0.272 80 T C 1.102 175.851 174.700 0.083 0.000 0.986 80 T CA -0.814 61.312 62.100 0.044 0.000 0.999 80 T CB 0.936 69.820 68.868 0.027 0.000 1.307 80 T HN 0.559 nan 8.240 nan 0.000 0.586 81 R N 0.070 120.624 120.500 0.089 0.000 2.092 81 R HA -0.039 4.302 4.340 0.001 0.000 0.231 81 R C 1.751 178.168 176.300 0.195 0.000 1.119 81 R CA 1.439 57.637 56.100 0.163 0.000 0.970 81 R CB -0.264 30.120 30.300 0.140 0.000 0.864 81 R HN 0.570 nan 8.270 nan 0.000 0.440 82 N N -0.273 118.484 118.700 0.095 0.000 2.336 82 N HA 0.036 4.777 4.740 0.001 0.000 0.177 82 N C 0.105 175.605 175.510 -0.017 0.000 1.018 82 N CA 0.762 53.841 53.050 0.049 0.000 0.878 82 N CB 0.354 38.839 38.487 -0.004 0.000 0.997 82 N HN 0.107 nan 8.380 nan 0.000 0.433 83 L N -0.539 120.638 121.223 -0.078 0.000 2.354 83 L HA 0.487 4.828 4.340 0.001 0.000 0.264 83 L C -0.852 175.986 176.870 -0.054 0.000 1.008 83 L CA -0.781 53.935 54.840 -0.207 0.000 0.819 83 L CB 2.982 44.669 42.059 -0.619 0.000 1.339 83 L HN -0.149 nan 8.230 nan 0.000 0.420 84 C N 3.033 122.347 119.300 0.023 0.000 2.381 84 C HA 0.681 5.142 4.460 0.001 0.000 0.328 84 C C -0.766 174.326 174.990 0.169 0.000 1.190 84 C CA -0.511 58.566 59.018 0.099 0.000 1.369 84 C CB 0.758 28.632 27.740 0.224 0.000 2.029 84 C HN 0.649 nan 8.230 nan 0.000 0.448 85 L N 6.166 127.428 121.223 0.066 0.000 2.296 85 L HA 0.716 5.057 4.340 0.001 0.000 0.286 85 L C -1.128 175.635 176.870 -0.179 0.000 1.023 85 L CA 0.107 55.033 54.840 0.143 0.000 0.812 85 L CB 0.741 42.920 42.059 0.201 0.000 1.223 85 L HN 0.597 nan 8.230 nan 0.000 0.421 86 F N 5.817 125.797 119.950 0.049 0.000 2.411 86 F HA 0.532 5.060 4.527 0.001 0.000 0.352 86 F C -0.356 175.393 175.800 -0.086 0.000 1.123 86 F CA -0.431 57.557 58.000 -0.020 0.000 1.044 86 F CB 1.267 40.237 39.000 -0.051 0.000 1.135 86 F HN 0.228 nan 8.300 nan 0.000 0.461 87 L N 5.114 126.351 121.223 0.024 0.000 2.305 87 L HA 0.583 4.923 4.340 0.001 0.000 0.284 87 L C -0.397 176.460 176.870 -0.022 0.000 1.013 87 L CA -0.798 54.023 54.840 -0.031 0.000 0.819 87 L CB 1.593 43.613 42.059 -0.065 0.000 1.227 87 L HN 0.528 nan 8.230 nan 0.000 0.417 88 R N 4.739 125.217 120.500 -0.037 0.000 2.272 88 R HA 0.488 4.829 4.340 0.001 0.000 0.323 88 R C -0.763 175.522 176.300 -0.025 0.000 1.002 88 R CA -0.731 55.348 56.100 -0.034 0.000 0.900 88 R CB 1.177 31.452 30.300 -0.043 0.000 1.151 88 R HN 0.539 nan 8.270 nan 0.000 0.507 89 L N 4.697 125.913 121.223 -0.011 0.000 2.483 89 L HA 0.191 4.532 4.340 0.001 0.000 0.276 89 L C -1.484 175.447 176.870 0.102 0.000 1.213 89 L CA -1.404 53.439 54.840 0.004 0.000 0.843 89 L CB -0.051 42.034 42.059 0.043 0.000 1.107 89 L HN 0.273 nan 8.230 nan 0.000 0.487 90 P HA 0.189 nan 4.420 nan 0.000 0.280 90 P C -0.225 177.249 177.300 0.292 0.000 1.272 90 P CA -0.706 62.494 63.100 0.167 0.000 0.819 90 P CB 1.532 33.310 31.700 0.130 0.000 1.122 91 K N 1.073 121.608 120.400 0.224 0.000 2.002 91 K HA 0.035 4.356 4.320 0.001 0.000 0.209 91 K C -1.185 175.566 176.600 0.250 0.000 1.048 91 K CA 1.341 57.756 56.287 0.213 0.000 0.930 91 K CB -2.014 30.568 32.500 0.137 0.000 0.714 91 K HN 0.478 nan 8.250 nan 0.000 0.438 92 P HA 0.111 nan 4.420 nan 0.000 0.292 92 P C -1.037 176.507 177.300 0.406 0.000 1.326 92 P CA -0.388 62.844 63.100 0.221 0.000 0.787 92 P CB 0.462 32.253 31.700 0.151 0.000 0.903 93 F N 3.719 123.734 119.950 0.108 0.000 2.487 93 F HA 0.147 4.675 4.527 0.001 0.000 0.364 93 F C 1.463 177.307 175.800 0.075 0.000 1.126 93 F CA 0.141 58.231 58.000 0.151 0.000 1.135 93 F CB -0.454 38.654 39.000 0.179 0.000 1.127 93 F HN 0.389 nan 8.300 nan 0.000 0.559 94 H N 1.168 120.342 119.070 0.172 0.000 2.469 94 H HA 0.177 4.734 4.556 0.001 0.000 0.289 94 H C 0.987 176.349 175.328 0.056 0.000 1.595 94 H CA -0.287 55.819 56.048 0.097 0.000 1.536 94 H CB 0.350 30.148 29.762 0.060 0.000 1.726 94 H HN 0.335 nan 8.280 nan 0.000 0.794 95 D N -0.449 120.063 120.400 0.186 0.000 2.277 95 D HA -0.114 4.526 4.640 0.001 0.000 0.208 95 D C 1.301 177.636 176.300 0.059 0.000 0.962 95 D CA 0.521 54.570 54.000 0.082 0.000 0.865 95 D CB -0.105 40.733 40.800 0.063 0.000 0.939 95 D HN 0.479 nan 8.370 nan 0.000 0.510 96 N N 0.615 119.354 118.700 0.065 0.000 2.609 96 N HA -0.122 4.619 4.740 0.001 0.000 0.190 96 N C 1.274 176.795 175.510 0.018 0.000 1.157 96 N CA 0.319 53.386 53.050 0.029 0.000 0.918 96 N CB -0.239 38.251 38.487 0.005 0.000 0.978 96 N HN 0.287 nan 8.380 nan 0.000 0.448 97 L N -0.238 120.998 121.223 0.022 0.000 2.585 97 L HA 0.181 4.522 4.340 0.001 0.000 0.226 97 L C 1.901 178.862 176.870 0.152 0.000 1.113 97 L CA 0.099 54.948 54.840 0.015 0.000 0.876 97 L CB 0.053 42.036 42.059 -0.128 0.000 1.072 97 L HN 0.045 nan 8.230 nan 0.000 0.468 98 K N -0.062 120.383 120.400 0.075 0.000 2.280 98 K HA -0.156 4.164 4.320 0.001 0.000 0.202 98 K C 1.253 177.947 176.600 0.156 0.000 1.047 98 K CA 0.916 57.243 56.287 0.067 0.000 0.942 98 K CB 0.083 32.579 32.500 -0.006 0.000 0.739 98 K HN 0.265 nan 8.250 nan 0.000 0.457 99 D N 0.987 121.458 120.400 0.120 0.000 2.097 99 D HA -0.152 4.489 4.640 0.001 0.000 0.197 99 D C 1.829 178.227 176.300 0.163 0.000 0.984 99 D CA 0.776 54.849 54.000 0.121 0.000 0.826 99 D CB -0.106 40.733 40.800 0.066 0.000 0.973 99 D HN 0.026 nan 8.370 nan 0.000 0.460 100 L N 0.318 121.628 121.223 0.144 0.000 2.012 100 L HA -0.213 4.128 4.340 0.001 0.000 0.210 100 L C 2.131 179.177 176.870 0.293 0.000 1.073 100 L CA 1.660 56.583 54.840 0.137 0.000 0.748 100 L CB -1.079 41.017 42.059 0.062 0.000 0.891 100 L HN 0.029 nan 8.230 nan 0.000 0.431 101 Y N 0.149 120.544 120.300 0.158 0.000 2.128 101 Y HA -0.246 4.305 4.550 0.001 0.000 0.284 101 Y C 2.745 178.735 175.900 0.150 0.000 1.154 101 Y CA 1.954 60.153 58.100 0.165 0.000 1.149 101 Y CB -0.458 38.065 38.460 0.106 0.000 0.976 101 Y HN 0.185 nan 8.280 nan 0.000 0.505 102 R N -1.380 119.302 120.500 0.302 0.000 2.152 102 R HA -0.189 4.152 4.340 0.001 0.000 0.232 102 R C 2.101 178.523 176.300 0.202 0.000 1.117 102 R CA 1.571 57.794 56.100 0.206 0.000 0.981 102 R CB -0.675 29.729 30.300 0.173 0.000 0.870 102 R HN 0.329 nan 8.270 nan 0.000 0.451 103 F N 0.475 120.459 119.950 0.057 0.000 2.098 103 F HA -0.095 4.432 4.527 0.001 0.000 0.294 103 F C 1.721 177.466 175.800 -0.091 0.000 1.107 103 F CA 1.306 59.305 58.000 -0.002 0.000 1.234 103 F CB -0.324 38.602 39.000 -0.123 0.000 1.002 103 F HN -0.172 nan 8.300 nan 0.000 0.472 104 F N 0.046 119.891 119.950 -0.175 0.000 2.333 104 F HA -0.134 4.393 4.527 0.001 0.000 0.300 104 F C 2.356 177.898 175.800 -0.430 0.000 1.083 104 F CA 0.883 58.458 58.000 -0.708 0.000 1.395 104 F CB -0.559 38.080 39.000 -0.601 0.000 1.056 104 F HN 0.091 nan 8.300 nan 0.000 0.529 105 A N -1.312 121.510 122.820 0.004 0.000 2.095 105 A HA 0.034 4.354 4.320 0.001 0.000 0.212 105 A C 1.558 179.127 177.584 -0.023 0.000 1.162 105 A CA 0.370 52.413 52.037 0.009 0.000 0.753 105 A CB -0.573 18.460 19.000 0.055 0.000 0.840 105 A HN 0.188 nan 8.150 nan 0.000 0.468 106 S N -0.651 115.021 115.700 -0.047 0.000 2.622 106 S HA 0.013 4.483 4.470 0.001 0.000 0.251 106 S C 0.937 175.429 174.600 -0.180 0.000 1.402 106 S CA 1.064 59.167 58.200 -0.160 0.000 0.972 106 S CB 0.468 63.584 63.200 -0.140 0.000 0.913 106 S HN 0.472 nan 8.310 nan 0.000 0.573 107 K N -0.390 119.793 120.400 -0.362 0.000 2.477 107 K HA 0.292 4.613 4.320 0.001 0.000 0.208 107 K C 0.873 177.347 176.600 -0.211 0.000 1.117 107 K CA 0.014 56.153 56.287 -0.246 0.000 1.039 107 K CB -0.158 32.201 32.500 -0.234 0.000 0.937 107 K HN 0.509 nan 8.250 nan 0.000 0.570 108 F N 0.748 120.642 119.950 -0.093 0.000 2.269 108 F HA -0.087 4.440 4.527 0.001 0.000 0.301 108 F C 1.250 176.954 175.800 -0.160 0.000 1.082 108 F CA 0.658 58.597 58.000 -0.101 0.000 1.360 108 F CB -0.284 38.665 39.000 -0.086 0.000 1.041 108 F HN -0.048 nan 8.300 nan 0.000 0.512 109 V N -4.608 115.241 119.914 -0.108 0.000 3.156 109 V HA 0.726 4.847 4.120 0.001 0.000 0.310 109 V C -0.178 175.637 176.094 -0.465 0.000 1.234 109 V CA -0.771 61.341 62.300 -0.314 0.000 1.065 109 V CB 1.551 33.075 31.823 -0.499 0.000 1.088 109 V HN -0.165 nan 8.190 nan 0.000 0.451 110 T N 0.763 114.952 114.554 -0.609 0.000 2.938 110 T HA 0.813 5.164 4.350 0.001 0.000 0.285 110 T C -1.491 172.604 174.700 -1.008 0.000 1.028 110 T CA -0.028 61.734 62.100 -0.563 0.000 1.005 110 T CB 1.355 69.974 68.868 -0.416 0.000 1.157 110 T HN 0.581 nan 8.240 nan 0.000 0.550 111 F N 0.888 120.713 119.950 -0.209 0.000 2.659 111 F HA 0.498 5.026 4.527 0.001 0.000 0.342 111 F C -0.568 175.306 175.800 0.123 0.000 1.168 111 F CA -0.894 57.055 58.000 -0.084 0.000 1.003 111 F CB 1.405 40.241 39.000 -0.273 0.000 1.267 111 F HN 0.111 nan 8.300 nan 0.000 0.463 112 V N 2.882 122.900 119.914 0.175 0.000 2.370 112 V HA 0.878 4.999 4.120 0.001 0.000 0.283 112 V C 0.286 176.411 176.094 0.052 0.000 1.023 112 V CA -0.535 61.787 62.300 0.038 0.000 0.857 112 V CB 1.232 32.898 31.823 -0.263 0.000 0.985 112 V HN 0.851 nan 8.190 nan 0.000 0.443 113 G N 2.869 111.587 108.800 -0.137 0.000 2.658 113 G HA2 0.650 4.611 3.960 0.001 0.000 0.292 113 G HA3 0.650 4.611 3.960 0.001 0.000 0.292 113 G C -1.438 173.302 174.900 -0.268 0.000 1.320 113 G CA -0.665 44.126 45.100 -0.515 0.000 0.933 113 G HN 0.478 nan 8.290 nan 0.000 0.476 114 V N 1.996 121.752 119.914 -0.262 0.000 2.350 114 V HA 0.329 4.450 4.120 0.001 0.000 0.276 114 V C -0.218 175.787 176.094 -0.149 0.000 1.028 114 V CA -0.425 61.781 62.300 -0.157 0.000 0.860 114 V CB 0.975 32.723 31.823 -0.124 0.000 0.990 114 V HN 0.823 nan 8.190 nan 0.000 0.453 115 Q N 3.644 123.381 119.800 -0.105 0.000 2.459 115 Q HA -0.206 4.135 4.340 0.001 0.000 0.322 115 Q C 0.368 176.326 176.000 -0.070 0.000 1.427 115 Q CA 1.045 56.805 55.803 -0.072 0.000 0.861 115 Q CB -1.184 27.521 28.738 -0.054 0.000 1.137 115 Q HN 1.029 nan 8.270 nan 0.000 0.394 116 I N -3.956 116.574 120.570 -0.068 0.000 3.941 116 I HA 0.177 4.348 4.170 0.001 0.000 0.335 116 I C 1.565 177.705 176.117 0.037 0.000 1.402 116 I CA -0.186 61.098 61.300 -0.026 0.000 1.112 116 I CB 0.201 38.165 38.000 -0.060 0.000 1.043 116 I HN 0.096 nan 8.210 nan 0.000 0.395 117 E N 1.882 122.087 120.200 0.009 0.000 2.118 117 E HA -0.200 4.151 4.350 0.001 0.000 0.195 117 E C 1.664 178.255 176.600 -0.015 0.000 0.992 117 E CA 1.374 57.778 56.400 0.006 0.000 0.804 117 E CB 0.237 29.934 29.700 -0.006 0.000 0.741 117 E HN 0.531 nan 8.360 nan 0.000 0.458 118 E N 0.464 120.638 120.200 -0.043 0.000 2.230 118 E HA -0.100 4.250 4.350 0.001 0.000 0.192 118 E C 1.556 178.108 176.600 -0.080 0.000 0.987 118 E CA 0.418 56.743 56.400 -0.126 0.000 0.841 118 E CB 0.024 29.581 29.700 -0.239 0.000 0.783 118 E HN 0.363 nan 8.360 nan 0.000 0.481 119 D N 1.584 122.045 120.400 0.102 0.000 2.095 119 D HA -0.156 4.485 4.640 0.001 0.000 0.192 119 D C 2.303 178.761 176.300 0.264 0.000 0.990 119 D CA 0.904 55.122 54.000 0.363 0.000 0.836 119 D CB -0.435 40.596 40.800 0.386 0.000 0.979 119 D HN 0.145 nan 8.370 nan 0.000 0.447 120 L N 0.883 122.209 121.223 0.171 0.000 1.990 120 L HA -0.233 4.108 4.340 0.001 0.000 0.213 120 L C 2.281 179.183 176.870 0.054 0.000 1.072 120 L CA 1.377 56.275 54.840 0.096 0.000 0.755 120 L CB -0.711 41.397 42.059 0.081 0.000 0.889 120 L HN -0.071 nan 8.230 nan 0.000 0.432 121 D N 0.288 120.698 120.400 0.016 0.000 2.106 121 D HA -0.182 4.458 4.640 0.001 0.000 0.191 121 D C 2.398 178.669 176.300 -0.048 0.000 0.997 121 D CA 1.259 55.240 54.000 -0.032 0.000 0.834 121 D CB -0.294 40.461 40.800 -0.075 0.000 0.956 121 D HN 0.198 nan 8.370 nan 0.000 0.448 122 L N 0.011 121.180 121.223 -0.089 0.000 2.046 122 L HA -0.153 4.188 4.340 0.001 0.000 0.208 122 L C 2.528 179.463 176.870 0.108 0.000 1.077 122 L CA 0.602 55.341 54.840 -0.168 0.000 0.747 122 L CB -0.315 41.393 42.059 -0.585 0.000 0.896 122 L HN 0.109 nan 8.230 nan 0.000 0.432 123 L N -0.588 120.815 121.223 0.300 0.000 2.042 123 L HA -0.269 4.072 4.340 0.001 0.000 0.210 123 L C 2.843 179.815 176.870 0.170 0.000 1.076 123 L CA 1.344 56.377 54.840 0.321 0.000 0.749 123 L CB -0.475 41.644 42.059 0.100 0.000 0.893 123 L HN 0.261 nan 8.230 nan 0.000 0.432 124 R N 0.266 120.816 120.500 0.084 0.000 2.096 124 R HA -0.192 4.149 4.340 0.001 0.000 0.235 124 R C 2.029 178.355 176.300 0.043 0.000 1.127 124 R CA 1.712 57.845 56.100 0.055 0.000 0.968 124 R CB 0.008 30.322 30.300 0.023 0.000 0.861 124 R HN 0.427 nan 8.270 nan 0.000 0.440 125 E N -0.684 119.521 120.200 0.009 0.000 2.230 125 E HA -0.040 4.311 4.350 0.001 0.000 0.192 125 E C 0.993 177.567 176.600 -0.044 0.000 0.987 125 E CA 0.672 57.057 56.400 -0.026 0.000 0.841 125 E CB 0.241 29.899 29.700 -0.071 0.000 0.783 125 E HN 0.321 nan 8.360 nan 0.000 0.481 126 N N -0.763 117.910 118.700 -0.045 0.000 2.220 126 N HA 0.048 4.789 4.740 0.001 0.000 0.195 126 N C 0.449 175.668 175.510 -0.485 0.000 1.123 126 N CA 0.488 53.402 53.050 -0.225 0.000 0.874 126 N CB 0.680 39.035 38.487 -0.220 0.000 0.995 126 N HN 0.185 nan 8.380 nan 0.000 0.498 127 H N -1.695 117.446 119.070 0.118 0.000 3.650 127 H HA 0.257 4.814 4.556 0.001 0.000 0.260 127 H C 0.591 176.093 175.328 0.289 0.000 1.194 127 H CA 0.503 56.653 56.048 0.171 0.000 1.135 127 H CB 0.884 30.761 29.762 0.191 0.000 1.612 127 H HN 0.127 nan 8.280 nan 0.000 0.703 128 G N 1.923 110.882 108.800 0.264 0.000 2.246 128 G HA2 -0.278 3.683 3.960 0.001 0.000 0.273 128 G HA3 -0.278 3.683 3.960 0.001 0.000 0.273 128 G C -0.082 175.015 174.900 0.329 0.000 1.055 128 G CA 0.481 45.725 45.100 0.240 0.000 0.851 128 G HN 0.345 nan 8.290 nan 0.000 0.500 129 L N 0.592 121.950 121.223 0.224 0.000 2.294 129 L HA 0.672 5.013 4.340 0.001 0.000 0.283 129 L C -0.188 176.665 176.870 -0.027 0.000 1.015 129 L CA -1.015 53.858 54.840 0.053 0.000 0.831 129 L CB 1.715 43.588 42.059 -0.310 0.000 1.217 129 L HN -0.040 nan 8.230 nan 0.000 0.420 130 V N 6.705 126.616 119.914 -0.005 0.000 2.284 130 V HA 0.300 4.421 4.120 0.001 0.000 0.274 130 V C 0.435 176.497 176.094 -0.054 0.000 1.023 130 V CA -0.482 61.806 62.300 -0.020 0.000 0.808 130 V CB 1.177 33.011 31.823 0.019 0.000 1.035 130 V HN 0.582 nan 8.190 nan 0.000 0.445 131 I N 5.509 126.009 120.570 -0.116 0.000 2.576 131 I HA 0.110 4.281 4.170 0.001 0.000 0.288 131 I C 1.808 177.906 176.117 -0.031 0.000 1.126 131 I CA 0.110 61.332 61.300 -0.131 0.000 1.362 131 I CB 0.220 38.081 38.000 -0.232 0.000 1.419 131 I HN 0.642 nan 8.210 nan 0.000 0.533 132 R N 4.293 124.788 120.500 -0.008 0.000 2.083 132 R HA -0.145 4.196 4.340 0.001 0.000 0.237 132 R C 0.807 177.124 176.300 0.029 0.000 1.137 132 R CA 1.259 57.365 56.100 0.009 0.000 0.951 132 R CB -0.215 30.084 30.300 -0.001 0.000 0.851 132 R HN 0.644 nan 8.270 nan 0.000 0.434 133 N N -0.048 118.691 118.700 0.064 0.000 2.531 133 N HA 0.374 5.114 4.740 0.001 0.000 0.268 133 N C -1.778 173.809 175.510 0.127 0.000 1.023 133 N CA -0.230 52.862 53.050 0.070 0.000 0.896 133 N CB 1.447 39.949 38.487 0.026 0.000 1.233 133 N HN 0.123 nan 8.380 nan 0.000 0.512 134 A N 2.856 125.741 122.820 0.107 0.000 2.566 134 A HA 0.744 5.065 4.320 0.001 0.000 0.292 134 A C -1.677 175.978 177.584 0.118 0.000 1.112 134 A CA -0.541 51.590 52.037 0.157 0.000 0.707 134 A CB 1.539 20.653 19.000 0.191 0.000 1.302 134 A HN 0.548 nan 8.150 nan 0.000 0.409 135 I N 0.560 121.209 120.570 0.132 0.000 2.569 135 I HA 0.465 4.636 4.170 0.001 0.000 0.290 135 I C -1.026 175.157 176.117 0.109 0.000 1.088 135 I CA -0.584 60.780 61.300 0.106 0.000 1.047 135 I CB 2.056 40.115 38.000 0.098 0.000 1.237 135 I HN 0.565 nan 8.210 nan 0.000 0.421 136 N N 5.735 124.482 118.700 0.079 0.000 2.602 136 N HA 0.159 4.900 4.740 0.001 0.000 0.238 136 N C 0.774 176.298 175.510 0.024 0.000 1.084 136 N CA 0.064 53.133 53.050 0.031 0.000 0.952 136 N CB 0.907 39.403 38.487 0.014 0.000 1.244 136 N HN 0.554 nan 8.380 nan 0.000 0.512 137 V N 3.650 123.584 119.914 0.034 0.000 2.594 137 V HA -0.101 4.020 4.120 0.001 0.000 0.253 137 V C 1.964 178.061 176.094 0.005 0.000 1.069 137 V CA 2.349 64.689 62.300 0.066 0.000 1.082 137 V CB -0.836 31.063 31.823 0.126 0.000 0.680 137 V HN 0.779 nan 8.190 nan 0.000 0.469 138 G N -0.588 108.182 108.800 -0.050 0.000 2.469 138 G HA2 -0.378 3.583 3.960 0.001 0.000 0.220 138 G HA3 -0.378 3.583 3.960 0.001 0.000 0.220 138 G C 1.627 176.449 174.900 -0.130 0.000 1.136 138 G CA 1.281 46.319 45.100 -0.102 0.000 0.759 138 G HN 0.547 nan 8.290 nan 0.000 0.562 139 K N -0.297 120.032 120.400 -0.120 0.000 2.001 139 K HA 0.002 4.322 4.320 0.001 0.000 0.208 139 K C 2.450 179.014 176.600 -0.061 0.000 1.048 139 K CA 1.155 57.371 56.287 -0.118 0.000 0.932 139 K CB -0.301 32.149 32.500 -0.083 0.000 0.715 139 K HN 0.235 nan 8.250 nan 0.000 0.437 140 L N 1.204 122.417 121.223 -0.016 0.000 2.079 140 L HA -0.132 4.209 4.340 0.001 0.000 0.210 140 L C 2.178 179.033 176.870 -0.025 0.000 1.081 140 L CA 2.135 56.975 54.840 0.000 0.000 0.752 140 L CB -0.664 41.428 42.059 0.054 0.000 0.896 140 L HN 0.255 nan 8.230 nan 0.000 0.433 141 A N -0.542 122.260 122.820 -0.031 0.000 1.902 141 A HA -0.058 4.262 4.320 0.001 0.000 0.217 141 A C 2.458 180.016 177.584 -0.044 0.000 1.181 141 A CA 1.743 53.756 52.037 -0.040 0.000 0.623 141 A CB -1.152 17.824 19.000 -0.040 0.000 0.818 141 A HN 0.588 nan 8.150 nan 0.000 0.443 142 A N -0.225 122.557 122.820 -0.063 0.000 1.877 142 A HA -0.162 4.159 4.320 0.001 0.000 0.216 142 A C 1.961 179.524 177.584 -0.035 0.000 1.186 142 A CA 1.671 53.674 52.037 -0.058 0.000 0.620 142 A CB -0.507 18.430 19.000 -0.105 0.000 0.822 142 A HN 0.629 nan 8.150 nan 0.000 0.443 143 E N -0.339 119.839 120.200 -0.037 0.000 2.028 143 E HA -0.056 4.294 4.350 0.001 0.000 0.191 143 E C 2.388 178.974 176.600 -0.023 0.000 0.988 143 E CA 0.834 57.221 56.400 -0.023 0.000 0.799 143 E CB -0.328 29.360 29.700 -0.020 0.000 0.755 143 E HN 0.572 nan 8.360 nan 0.000 0.447 144 A N 1.534 124.335 122.820 -0.032 0.000 1.948 144 A HA -0.210 4.111 4.320 0.001 0.000 0.220 144 A C 2.023 179.587 177.584 -0.032 0.000 1.177 144 A CA 1.474 53.487 52.037 -0.040 0.000 0.636 144 A CB -0.291 18.674 19.000 -0.058 0.000 0.815 144 A HN 0.036 nan 8.150 nan 0.000 0.449 145 R N -1.890 118.595 120.500 -0.025 0.000 2.290 145 R HA 0.180 4.521 4.340 0.001 0.000 0.197 145 R C 1.194 177.490 176.300 -0.006 0.000 0.913 145 R CA 0.724 56.816 56.100 -0.014 0.000 1.040 145 R CB -0.592 29.705 30.300 -0.005 0.000 0.992 145 R HN 0.907 nan 8.270 nan 0.000 0.500 146 G N 1.565 110.361 108.800 -0.006 0.000 2.225 146 G HA2 -0.234 3.727 3.960 0.001 0.000 0.264 146 G HA3 -0.234 3.727 3.960 0.001 0.000 0.264 146 G C -0.047 174.860 174.900 0.012 0.000 1.060 146 G CA 0.803 45.904 45.100 0.002 0.000 0.833 146 G HN 0.242 nan 8.290 nan 0.000 0.498 147 T N 1.021 115.582 114.554 0.013 0.000 3.630 147 T HA 0.377 4.728 4.350 0.001 0.000 0.238 147 T C 2.021 176.741 174.700 0.033 0.000 1.195 147 T CA -0.034 62.083 62.100 0.029 0.000 1.433 147 T CB 0.257 69.146 68.868 0.034 0.000 0.940 147 T HN 0.318 nan 8.240 nan 0.000 0.641 148 L N 0.323 121.572 121.223 0.044 0.000 2.293 148 L HA -0.282 4.059 4.340 0.001 0.000 0.230 148 L C 2.613 179.544 176.870 0.102 0.000 1.118 148 L CA 1.587 56.471 54.840 0.074 0.000 0.846 148 L CB -0.987 41.155 42.059 0.138 0.000 0.923 148 L HN 0.399 nan 8.230 nan 0.000 0.452 149 V N 0.338 120.344 119.914 0.152 0.000 2.568 149 V HA -0.240 3.881 4.120 0.001 0.000 0.253 149 V C 2.266 178.407 176.094 0.078 0.000 1.072 149 V CA 1.713 64.150 62.300 0.229 0.000 1.084 149 V CB -0.239 31.684 31.823 0.167 0.000 0.676 149 V HN 0.376 nan 8.190 nan 0.000 0.469 150 L N -0.012 121.197 121.223 -0.024 0.000 2.349 150 L HA -0.171 4.170 4.340 0.001 0.000 0.220 150 L C 2.438 179.177 176.870 -0.217 0.000 1.130 150 L CA 1.960 56.749 54.840 -0.085 0.000 0.791 150 L CB -0.605 41.413 42.059 -0.068 0.000 0.918 150 L HN 0.512 nan 8.230 nan 0.000 0.444 151 E N 0.104 120.028 120.200 -0.459 0.000 2.427 151 E HA -0.122 4.229 4.350 0.001 0.000 0.196 151 E C 0.701 176.727 176.600 -0.957 0.000 1.028 151 E CA 0.491 56.408 56.400 -0.805 0.000 0.864 151 E CB 0.280 29.243 29.700 -1.228 0.000 0.813 151 E HN 0.451 nan 8.360 nan 0.000 0.514 152 F N 0.215 120.160 119.950 -0.008 0.000 2.764 152 F HA 0.329 4.856 4.527 0.001 0.000 0.310 152 F C -0.160 175.630 175.800 -0.017 0.000 1.124 152 F CA -0.343 57.650 58.000 -0.012 0.000 1.252 152 F CB 0.425 39.420 39.000 -0.008 0.000 1.010 152 F HN -0.158 nan 8.300 nan 0.000 0.518 153 L N -0.137 121.113 121.223 0.044 0.000 2.331 153 L HA 0.722 5.063 4.340 0.001 0.000 0.275 153 L C 1.006 177.868 176.870 -0.014 0.000 1.022 153 L CA -0.992 53.861 54.840 0.021 0.000 0.812 153 L CB 1.263 43.319 42.059 -0.005 0.000 1.257 153 L HN 0.177 nan 8.230 nan 0.000 0.435 154 G N 0.183 108.972 108.800 -0.019 0.000 2.653 154 G HA2 0.202 4.163 3.960 0.001 0.000 0.265 154 G HA3 0.202 4.163 3.960 0.001 0.000 0.265 154 G C 0.848 175.712 174.900 -0.060 0.000 1.237 154 G CA -0.125 44.948 45.100 -0.044 0.000 0.946 154 G HN 0.705 nan 8.290 nan 0.000 0.522 155 T N -0.192 114.316 114.554 -0.077 0.000 2.685 155 T HA -0.208 4.142 4.350 0.001 0.000 0.268 155 T C 2.349 177.011 174.700 -0.064 0.000 1.034 155 T CA 1.477 63.532 62.100 -0.076 0.000 1.149 155 T CB -0.118 68.700 68.868 -0.084 0.000 0.860 155 T HN 0.439 nan 8.240 nan 0.000 0.449 156 R N 1.181 121.642 120.500 -0.065 0.000 2.052 156 R HA -0.014 4.327 4.340 0.001 0.000 0.226 156 R C 2.381 178.649 176.300 -0.053 0.000 1.145 156 R CA 1.798 57.863 56.100 -0.058 0.000 0.952 156 R CB -0.633 29.626 30.300 -0.067 0.000 0.847 156 R HN 0.357 nan 8.270 nan 0.000 0.431 157 E N 0.869 121.041 120.200 -0.046 0.000 2.160 157 E HA -0.180 4.171 4.350 0.001 0.000 0.195 157 E C 1.956 178.516 176.600 -0.065 0.000 0.991 157 E CA 1.094 57.484 56.400 -0.016 0.000 0.810 157 E CB -0.397 29.304 29.700 0.002 0.000 0.742 157 E HN 0.258 nan 8.360 nan 0.000 0.466 158 L N 0.147 121.327 121.223 -0.071 0.000 1.994 158 L HA -0.042 4.299 4.340 0.001 0.000 0.208 158 L C 2.203 178.999 176.870 -0.122 0.000 1.071 158 L CA 2.353 57.138 54.840 -0.090 0.000 0.745 158 L CB -1.098 40.917 42.059 -0.073 0.000 0.892 158 L HN 0.171 nan 8.230 nan 0.000 0.431 159 A N -1.382 121.377 122.820 -0.100 0.000 1.902 159 A HA -0.287 4.034 4.320 0.001 0.000 0.217 159 A C 2.396 179.874 177.584 -0.175 0.000 1.181 159 A CA 1.772 53.745 52.037 -0.107 0.000 0.623 159 A CB -1.194 17.770 19.000 -0.061 0.000 0.818 159 A HN 0.776 nan 8.150 nan 0.000 0.443 160 H N -0.453 118.426 119.070 -0.318 0.000 2.253 160 H HA -0.137 4.420 4.556 0.001 0.000 0.296 160 H C 1.974 176.642 175.328 -1.100 0.000 1.074 160 H CA 1.662 57.380 56.048 -0.550 0.000 1.263 160 H CB -0.023 29.465 29.762 -0.457 0.000 1.363 160 H HN 0.250 nan 8.280 nan 0.000 0.489 161 R N 0.435 120.322 120.500 -1.021 0.000 2.241 161 R HA -0.041 4.300 4.340 0.001 0.000 0.224 161 R C 2.263 178.334 176.300 -0.383 0.000 1.101 161 R CA 0.519 56.044 56.100 -0.959 0.000 0.995 161 R CB -0.629 29.485 30.300 -0.310 0.000 0.870 161 R HN 0.308 nan 8.270 nan 0.000 0.463 162 V N 0.259 119.983 119.914 -0.317 0.000 2.492 162 V HA -0.001 4.120 4.120 0.001 0.000 0.241 162 V C 2.128 178.252 176.094 0.051 0.000 1.041 162 V CA 1.015 63.285 62.300 -0.049 0.000 1.057 162 V CB -0.073 31.710 31.823 -0.067 0.000 0.711 162 V HN 0.094 nan 8.190 nan 0.000 0.468 163 L N -2.558 118.620 121.223 -0.074 0.000 2.316 163 L HA 0.134 4.475 4.340 0.001 0.000 0.207 163 L C 0.819 177.802 176.870 0.188 0.000 1.070 163 L CA 0.420 55.288 54.840 0.047 0.000 0.820 163 L CB -0.150 41.894 42.059 -0.026 0.000 0.992 163 L HN 0.412 nan 8.230 nan 0.000 0.466 164 W N 0.792 122.086 121.300 -0.010 0.000 4.435 164 W HA -0.242 4.419 4.660 0.001 0.000 0.351 164 W C 1.122 177.696 176.519 0.092 0.000 1.319 164 W CA 0.425 57.789 57.345 0.032 0.000 0.791 164 W CB -2.280 27.166 29.460 -0.023 0.000 2.419 164 W HN 0.254 nan 8.180 nan 0.000 1.406 165 S N -1.163 114.635 115.700 0.163 0.000 2.686 165 S HA 0.429 4.899 4.470 0.001 0.000 0.270 165 S C 0.169 174.855 174.600 0.143 0.000 1.194 165 S CA -0.729 57.567 58.200 0.160 0.000 0.990 165 S CB 1.854 65.144 63.200 0.151 0.000 1.029 165 S HN 0.114 nan 8.310 nan 0.000 0.560 166 D N -0.099 120.378 120.400 0.129 0.000 2.348 166 D HA 0.241 4.882 4.640 0.001 0.000 0.253 166 D C -0.304 176.046 176.300 0.083 0.000 1.161 166 D CA -0.093 53.964 54.000 0.096 0.000 0.876 166 D CB 0.364 41.212 40.800 0.080 0.000 1.160 166 D HN 0.572 nan 8.370 nan 0.000 0.459 167 L N 3.258 124.511 121.223 0.050 0.000 3.366 167 L HA 0.278 4.619 4.340 0.001 0.000 0.304 167 L C 1.957 178.835 176.870 0.012 0.000 1.292 167 L CA -0.402 54.457 54.840 0.033 0.000 1.012 167 L CB 1.088 43.149 42.059 0.003 0.000 1.414 167 L HN 0.498 nan 8.230 nan 0.000 0.603 168 G N 0.148 108.959 108.800 0.018 0.000 2.418 168 G HA2 -0.322 3.639 3.960 0.001 0.000 0.217 168 G HA3 -0.322 3.639 3.960 0.001 0.000 0.217 168 G C 1.338 176.247 174.900 0.016 0.000 1.158 168 G CA 0.839 45.946 45.100 0.012 0.000 0.771 168 G HN 0.357 nan 8.290 nan 0.000 0.545 169 Q N -0.145 119.667 119.800 0.019 0.000 2.119 169 Q HA -0.012 4.329 4.340 0.001 0.000 0.201 169 Q C 2.299 178.315 176.000 0.026 0.000 0.972 169 Q CA 1.199 57.013 55.803 0.018 0.000 0.847 169 Q CB -0.476 28.269 28.738 0.010 0.000 0.903 169 Q HN 0.381 nan 8.270 nan 0.000 0.433 170 L N 0.421 121.660 121.223 0.027 0.000 2.005 170 L HA -0.112 4.229 4.340 0.001 0.000 0.207 170 L C 1.457 178.349 176.870 0.036 0.000 1.072 170 L CA 2.170 57.031 54.840 0.035 0.000 0.744 170 L CB -0.792 41.287 42.059 0.032 0.000 0.895 170 L HN 0.187 nan 8.230 nan 0.000 0.433 171 D N -0.963 119.446 120.400 0.014 0.000 2.123 171 D HA -0.203 4.438 4.640 0.001 0.000 0.196 171 D C 2.387 178.705 176.300 0.031 0.000 0.992 171 D CA 1.603 55.606 54.000 0.005 0.000 0.833 171 D CB -0.303 40.486 40.800 -0.019 0.000 0.954 171 D HN 0.469 nan 8.370 nan 0.000 0.455 172 S N -0.358 115.362 115.700 0.033 0.000 2.423 172 S HA -0.069 4.402 4.470 0.001 0.000 0.231 172 S C 2.035 176.675 174.600 0.067 0.000 1.014 172 S CA 0.420 58.644 58.200 0.041 0.000 0.965 172 S CB -0.196 63.021 63.200 0.029 0.000 0.785 172 S HN 0.199 nan 8.310 nan 0.000 0.495 173 I N 0.907 121.531 120.570 0.090 0.000 2.277 173 I HA -0.028 4.143 4.170 0.001 0.000 0.243 173 I C 2.630 178.916 176.117 0.282 0.000 1.094 173 I CA 1.191 62.578 61.300 0.145 0.000 1.393 173 I CB -0.281 37.813 38.000 0.157 0.000 1.078 173 I HN 0.324 nan 8.210 nan 0.000 0.417 174 E N 1.047 121.401 120.200 0.257 0.000 2.204 174 E HA -0.148 4.203 4.350 0.001 0.000 0.194 174 E C 2.288 179.013 176.600 0.208 0.000 0.989 174 E CA 0.999 57.561 56.400 0.271 0.000 0.824 174 E CB -0.122 29.568 29.700 -0.016 0.000 0.756 174 E HN 0.476 nan 8.360 nan 0.000 0.477 175 A N 2.137 125.034 122.820 0.129 0.000 1.940 175 A HA -0.203 4.117 4.320 0.001 0.000 0.219 175 A C 1.567 179.225 177.584 0.123 0.000 1.176 175 A CA 1.428 53.521 52.037 0.093 0.000 0.631 175 A CB -0.324 18.709 19.000 0.056 0.000 0.814 175 A HN 0.196 nan 8.150 nan 0.000 0.446 176 K N -1.452 119.035 120.400 0.144 0.000 3.109 176 K HA 0.146 4.467 4.320 0.001 0.000 0.214 176 K C 0.739 177.427 176.600 0.146 0.000 1.196 176 K CA -0.726 55.629 56.287 0.113 0.000 1.115 176 K CB -0.003 32.530 32.500 0.055 0.000 1.103 176 K HN 0.545 nan 8.250 nan 0.000 0.467 177 W N 3.187 124.489 121.300 0.002 0.000 2.355 177 W HA -0.223 4.437 4.660 0.001 0.000 0.309 177 W C 1.588 178.110 176.519 0.006 0.000 1.206 177 W CA 2.239 59.588 57.345 0.005 0.000 1.284 177 W CB 0.281 29.749 29.460 0.013 0.000 1.145 177 W HN 0.555 nan 8.180 nan 0.000 0.502 178 E N 1.118 121.391 120.200 0.122 0.000 2.130 178 E HA -0.267 4.084 4.350 0.001 0.000 0.196 178 E C 1.354 177.901 176.600 -0.087 0.000 0.998 178 E CA 1.780 58.192 56.400 0.021 0.000 0.806 178 E CB -1.042 28.691 29.700 0.055 0.000 0.738 178 E HN 0.318 nan 8.360 nan 0.000 0.459 179 K N 0.612 120.962 120.400 -0.084 0.000 2.404 179 K HA 0.339 4.659 4.320 0.001 0.000 0.194 179 K C 0.556 177.056 176.600 -0.167 0.000 1.023 179 K CA 0.322 56.548 56.287 -0.101 0.000 1.094 179 K CB 0.613 33.082 32.500 -0.052 0.000 0.841 179 K HN 0.165 nan 8.250 nan 0.000 0.523 180 A N 1.457 124.099 122.820 -0.296 0.000 2.401 180 A HA 0.468 4.788 4.320 0.001 0.000 0.259 180 A C 0.755 178.129 177.584 -0.350 0.000 1.103 180 A CA -0.154 51.660 52.037 -0.372 0.000 0.789 180 A CB 0.360 18.973 19.000 -0.645 0.000 1.035 180 A HN 0.296 nan 8.150 nan 0.000 0.491 181 G N 1.255 109.907 108.800 -0.246 0.000 2.582 181 G HA2 0.479 4.440 3.960 0.001 0.000 0.232 181 G HA3 0.479 4.440 3.960 0.001 0.000 0.232 181 G C -1.121 173.652 174.900 -0.212 0.000 1.458 181 G CA -0.084 44.900 45.100 -0.193 0.000 1.062 181 G HN 0.504 nan 8.290 nan 0.000 0.566 182 P HA -0.060 nan 4.420 nan 0.000 0.211 182 P C 1.383 178.601 177.300 -0.136 0.000 1.191 182 P CA 1.604 64.618 63.100 -0.144 0.000 0.909 182 P CB 0.025 31.662 31.700 -0.105 0.000 0.770 183 E N 1.077 121.230 120.200 -0.079 0.000 2.114 183 E HA -0.248 4.103 4.350 0.001 0.000 0.199 183 E C 1.960 178.524 176.600 -0.059 0.000 1.008 183 E CA 1.937 58.328 56.400 -0.015 0.000 0.810 183 E CB -0.838 28.884 29.700 0.037 0.000 0.739 183 E HN 0.332 nan 8.360 nan 0.000 0.456 184 E N 0.104 120.243 120.200 -0.102 0.000 2.077 184 E HA -0.231 4.120 4.350 0.001 0.000 0.193 184 E C 2.369 178.870 176.600 -0.166 0.000 0.989 184 E CA 1.373 57.694 56.400 -0.130 0.000 0.800 184 E CB -0.205 29.404 29.700 -0.152 0.000 0.746 184 E HN 0.457 nan 8.360 nan 0.000 0.452 185 Q N 0.396 120.050 119.800 -0.242 0.000 2.061 185 Q HA -0.194 4.146 4.340 0.001 0.000 0.204 185 Q C 2.381 178.358 176.000 -0.039 0.000 0.984 185 Q CA 0.991 56.693 55.803 -0.169 0.000 0.846 185 Q CB -0.246 28.368 28.738 -0.206 0.000 0.902 185 Q HN 0.191 nan 8.270 nan 0.000 0.421 186 L N 1.479 122.589 121.223 -0.188 0.000 1.997 186 L HA -0.275 4.065 4.340 0.001 0.000 0.216 186 L C 2.216 178.887 176.870 -0.332 0.000 1.074 186 L CA 2.136 56.797 54.840 -0.299 0.000 0.763 186 L CB -0.644 41.293 42.059 -0.203 0.000 0.890 186 L HN 0.245 nan 8.230 nan 0.000 0.434 187 E N -1.033 118.855 120.200 -0.520 0.000 2.085 187 E HA -0.259 4.091 4.350 0.001 0.000 0.194 187 E C 2.057 178.521 176.600 -0.227 0.000 0.994 187 E CA 1.251 57.222 56.400 -0.716 0.000 0.801 187 E CB -0.196 29.143 29.700 -0.602 0.000 0.743 187 E HN 0.639 nan 8.360 nan 0.000 0.453 188 A N 1.297 124.121 122.820 0.006 0.000 1.841 188 A HA -0.167 4.154 4.320 0.001 0.000 0.216 188 A C 2.457 180.124 177.584 0.138 0.000 1.199 188 A CA 2.212 54.337 52.037 0.147 0.000 0.621 188 A CB -1.157 18.087 19.000 0.406 0.000 0.835 188 A HN 0.429 nan 8.150 nan 0.000 0.445 189 A N -0.288 122.672 122.820 0.233 0.000 1.883 189 A HA 0.096 4.417 4.320 0.001 0.000 0.217 189 A C 2.562 180.326 177.584 0.300 0.000 1.186 189 A CA 2.585 54.813 52.037 0.319 0.000 0.624 189 A CB -1.246 18.116 19.000 0.604 0.000 0.822 189 A HN 1.231 nan 8.150 nan 0.000 0.444 190 A N -0.005 122.971 122.820 0.261 0.000 1.892 190 A HA -0.180 4.141 4.320 0.001 0.000 0.218 190 A C 2.149 179.838 177.584 0.174 0.000 1.188 190 A CA 1.762 53.935 52.037 0.226 0.000 0.631 190 A CB -0.725 18.274 19.000 -0.002 0.000 0.822 190 A HN 0.533 nan 8.150 nan 0.000 0.447 191 I N -0.465 120.154 120.570 0.081 0.000 2.208 191 I HA -0.272 3.898 4.170 0.001 0.000 0.245 191 I C 2.473 178.718 176.117 0.214 0.000 1.097 191 I CA 1.743 63.122 61.300 0.132 0.000 1.363 191 I CB -0.499 37.541 38.000 0.067 0.000 1.051 191 I HN 0.453 nan 8.210 nan 0.000 0.413 192 E N 0.679 120.970 120.200 0.151 0.000 2.204 192 E HA -0.117 4.233 4.350 0.001 0.000 0.194 192 E C 2.248 178.922 176.600 0.124 0.000 0.989 192 E CA 0.973 57.441 56.400 0.113 0.000 0.824 192 E CB -0.221 29.513 29.700 0.057 0.000 0.756 192 E HN 0.610 nan 8.360 nan 0.000 0.477 193 G N 1.135 110.041 108.800 0.176 0.000 2.484 193 G HA2 -0.286 3.674 3.960 0.001 0.000 0.215 193 G HA3 -0.286 3.674 3.960 0.001 0.000 0.215 193 G C 1.220 176.229 174.900 0.183 0.000 1.219 193 G CA 0.673 45.869 45.100 0.159 0.000 0.791 193 G HN 0.373 nan 8.290 nan 0.000 0.550 194 W N 1.457 122.798 121.300 0.067 0.000 2.321 194 W HA -0.106 4.554 4.660 0.001 0.000 0.306 194 W C 2.367 178.916 176.519 0.050 0.000 1.217 194 W CA 1.661 59.042 57.345 0.061 0.000 1.257 194 W CB -0.393 29.106 29.460 0.065 0.000 1.145 194 W HN 0.145 nan 8.180 nan 0.000 0.509 195 L N 0.136 121.430 121.223 0.119 0.000 1.989 195 L HA -0.309 4.032 4.340 0.001 0.000 0.211 195 L C 2.389 179.139 176.870 -0.198 0.000 1.071 195 L CA 1.371 56.127 54.840 -0.141 0.000 0.749 195 L CB -1.112 40.972 42.059 0.042 0.000 0.890 195 L HN -0.014 nan 8.230 nan 0.000 0.431 196 I N -0.879 119.645 120.570 -0.077 0.000 2.493 196 I HA -0.186 3.985 4.170 0.001 0.000 0.254 196 I C 2.584 178.671 176.117 -0.051 0.000 1.160 196 I CA 1.018 62.285 61.300 -0.055 0.000 1.445 196 I CB -1.254 36.728 38.000 -0.029 0.000 1.086 196 I HN 0.052 nan 8.210 nan 0.000 0.433 197 V N 1.504 121.366 119.914 -0.087 0.000 2.332 197 V HA -0.286 3.835 4.120 0.001 0.000 0.248 197 V C 2.389 178.419 176.094 -0.108 0.000 1.055 197 V CA 1.802 64.061 62.300 -0.068 0.000 1.038 197 V CB -0.691 31.083 31.823 -0.082 0.000 0.651 197 V HN 0.487 nan 8.190 nan 0.000 0.450 198 N N -0.135 118.377 118.700 -0.313 0.000 2.188 198 N HA -0.121 4.620 4.740 0.001 0.000 0.184 198 N C 1.825 177.247 175.510 -0.146 0.000 1.018 198 N CA 1.499 54.365 53.050 -0.306 0.000 0.858 198 N CB -0.091 38.066 38.487 -0.549 0.000 0.989 198 N HN 0.345 nan 8.380 nan 0.000 0.426 199 V N 1.522 121.371 119.914 -0.108 0.000 2.219 199 V HA -0.269 3.852 4.120 0.001 0.000 0.248 199 V C 2.156 178.265 176.094 0.024 0.000 1.053 199 V CA 1.807 64.083 62.300 -0.040 0.000 1.009 199 V CB -0.836 30.980 31.823 -0.012 0.000 0.636 199 V HN 0.564 nan 8.190 nan 0.000 0.445 200 W N 1.091 122.335 121.300 -0.093 0.000 2.342 200 W HA -0.214 4.447 4.660 0.001 0.000 0.297 200 W C 2.050 178.530 176.519 -0.066 0.000 1.213 200 W CA 2.130 59.435 57.345 -0.067 0.000 1.251 200 W CB -0.318 29.110 29.460 -0.055 0.000 1.136 200 W HN 0.378 nan 8.180 nan 0.000 0.526 201 D N -0.043 120.359 120.400 0.003 0.000 2.144 201 D HA -0.188 4.453 4.640 0.001 0.000 0.200 201 D C 2.224 178.420 176.300 -0.174 0.000 0.978 201 D CA 1.488 55.430 54.000 -0.097 0.000 0.833 201 D CB -0.587 40.203 40.800 -0.018 0.000 0.961 201 D HN 0.361 nan 8.370 nan 0.000 0.470 202 Q N -0.492 119.224 119.800 -0.140 0.000 2.378 202 Q HA 0.058 4.399 4.340 0.001 0.000 0.205 202 Q C 1.982 177.884 176.000 -0.164 0.000 0.954 202 Q CA 0.458 56.185 55.803 -0.128 0.000 0.901 202 Q CB 0.433 29.119 28.738 -0.087 0.000 0.981 202 Q HN 0.346 nan 8.270 nan 0.000 0.483 203 L N -1.013 120.067 121.223 -0.237 0.000 2.388 203 L HA 0.043 4.384 4.340 0.001 0.000 0.209 203 L C 2.362 178.982 176.870 -0.416 0.000 1.061 203 L CA 0.204 54.883 54.840 -0.267 0.000 0.834 203 L CB -0.206 41.721 42.059 -0.220 0.000 1.029 203 L HN 0.061 nan 8.230 nan 0.000 0.473 204 S N 0.809 116.080 115.700 -0.714 0.000 2.420 204 S HA -0.181 4.290 4.470 0.001 0.000 0.237 204 S C 0.512 174.867 174.600 -0.410 0.000 1.023 204 S CA 1.916 59.616 58.200 -0.833 0.000 0.991 204 S CB -0.348 62.144 63.200 -1.181 0.000 0.792 204 S HN 0.652 nan 8.310 nan 0.000 0.488 205 D N -0.152 120.073 120.400 -0.291 0.000 2.945 205 D HA 0.241 4.881 4.640 0.001 0.000 0.340 205 D C -0.291 175.930 176.300 -0.132 0.000 1.240 205 D CA -0.628 53.265 54.000 -0.177 0.000 0.749 205 D CB -0.254 40.465 40.800 -0.135 0.000 1.217 205 D HN 0.667 nan 8.370 nan 0.000 0.514 206 E N 0.000 120.122 120.200 -0.130 0.000 2.725 206 E HA 0.000 4.351 4.350 0.001 0.000 0.291 206 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 206 E CB 0.000 29.646 29.700 -0.091 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440