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 1jts_1_L DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS DSEKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LICHLATMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAIVANDV RKAIGEAKDD DTADILTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.518 175.510 0.014 0.000 1.280 13 N CA 0.000 53.058 53.050 0.013 0.000 0.885 13 N CB 0.000 38.493 38.487 0.010 0.000 1.341 14 L N 0.545 121.780 121.223 0.020 0.000 3.546 14 L HA 0.300 4.640 4.340 -0.000 0.000 0.258 14 L C -1.972 174.919 176.870 0.036 0.000 0.984 14 L CA -0.428 54.424 54.840 0.021 0.000 1.078 14 L CB 1.352 43.424 42.059 0.022 0.000 1.801 14 L HN 0.699 nan 8.230 nan 0.000 0.497 15 L N 3.339 124.580 121.223 0.029 0.000 2.399 15 L HA 0.337 4.677 4.340 -0.000 0.000 0.266 15 L C -0.024 176.887 176.870 0.069 0.000 1.114 15 L CA -0.345 54.524 54.840 0.048 0.000 0.804 15 L CB 0.907 42.980 42.059 0.024 0.000 1.146 15 L HN 0.717 nan 8.230 nan 0.000 0.451 16 Y N 1.355 121.652 120.300 -0.004 0.000 2.425 16 Y HA 0.287 4.837 4.550 -0.000 0.000 0.331 16 Y C 0.288 176.184 175.900 -0.005 0.000 1.157 16 Y CA 0.569 58.666 58.100 -0.004 0.000 1.372 16 Y CB 0.958 39.415 38.460 -0.004 0.000 1.253 16 Y HN 0.657 nan 8.280 nan 0.000 0.536 17 T N 5.931 119.871 114.554 -1.023 0.000 3.159 17 T HA 0.268 4.618 4.350 -0.000 0.000 0.343 17 T C 0.107 174.330 174.700 -0.794 0.000 1.364 17 T CA -0.820 60.802 62.100 -0.797 0.000 1.102 17 T CB 1.062 69.735 68.868 -0.326 0.000 1.263 17 T HN 0.848 nan 8.240 nan 0.000 0.477 18 R N 2.003 122.173 120.500 -0.549 0.000 2.357 18 R HA 0.050 4.389 4.340 -0.000 0.000 0.202 18 R C 0.905 177.115 176.300 -0.149 0.000 1.047 18 R CA 0.033 55.983 56.100 -0.251 0.000 1.034 18 R CB -0.095 30.139 30.300 -0.110 0.000 0.875 18 R HN 0.415 nan 8.270 nan 0.000 0.473 19 N N 2.938 121.537 118.700 -0.169 0.000 2.423 19 N HA -0.096 4.643 4.740 -0.000 0.000 0.275 19 N C -0.213 175.252 175.510 -0.075 0.000 1.283 19 N CA 0.319 53.308 53.050 -0.102 0.000 0.932 19 N CB 0.570 38.997 38.487 -0.100 0.000 1.185 19 N HN 0.179 nan 8.380 nan 0.000 0.483 20 D N 3.202 123.575 120.400 -0.045 0.000 2.652 20 D HA -0.027 4.613 4.640 -0.000 0.000 0.247 20 D C -0.124 176.165 176.300 -0.019 0.000 1.232 20 D CA -0.173 53.813 54.000 -0.023 0.000 0.863 20 D CB -0.318 40.476 40.800 -0.011 0.000 1.023 20 D HN 0.020 nan 8.370 nan 0.000 0.474 21 V N 1.392 121.291 119.914 -0.026 0.000 2.546 21 V HA 0.122 4.242 4.120 -0.000 0.000 0.284 21 V C 0.910 176.997 176.094 -0.013 0.000 1.050 21 V CA -0.869 61.419 62.300 -0.020 0.000 0.981 21 V CB 1.340 33.148 31.823 -0.026 0.000 0.990 21 V HN 0.455 nan 8.190 nan 0.000 0.474 22 S N 2.450 118.146 115.700 -0.008 0.000 2.563 22 S HA -0.043 4.426 4.470 -0.000 0.000 0.294 22 S C 0.775 175.374 174.600 -0.002 0.000 1.279 22 S CA -0.296 57.903 58.200 -0.002 0.000 1.069 22 S CB 0.299 63.498 63.200 -0.002 0.000 0.828 22 S HN 0.742 nan 8.310 nan 0.000 0.497 23 D N 2.362 122.765 120.400 0.005 0.000 2.203 23 D HA -0.129 4.510 4.640 -0.000 0.000 0.199 23 D C 1.988 178.289 176.300 0.002 0.000 0.997 23 D CA 1.816 55.819 54.000 0.007 0.000 0.863 23 D CB -0.343 40.466 40.800 0.014 0.000 0.928 23 D HN 0.640 nan 8.370 nan 0.000 0.458 24 S N -0.386 115.314 115.700 0.001 0.000 2.345 24 S HA -0.162 4.308 4.470 -0.000 0.000 0.219 24 S C 1.859 176.456 174.600 -0.005 0.000 1.031 24 S CA 1.220 59.419 58.200 -0.001 0.000 0.984 24 S CB -0.123 63.077 63.200 -0.001 0.000 0.874 24 S HN 0.033 nan 8.310 nan 0.000 0.451 25 E N 1.398 121.594 120.200 -0.007 0.000 2.070 25 E HA -0.135 4.215 4.350 -0.000 0.000 0.197 25 E C 2.032 178.624 176.600 -0.013 0.000 1.004 25 E CA 1.571 57.965 56.400 -0.011 0.000 0.805 25 E CB -0.222 29.471 29.700 -0.012 0.000 0.744 25 E HN 0.537 nan 8.360 nan 0.000 0.451 26 K N 0.176 120.568 120.400 -0.013 0.000 1.987 26 K HA -0.194 4.125 4.320 -0.000 0.000 0.216 26 K C 2.269 178.860 176.600 -0.014 0.000 1.051 26 K CA 1.909 58.187 56.287 -0.016 0.000 0.942 26 K CB -0.240 32.251 32.500 -0.015 0.000 0.722 26 K HN 0.046 nan 8.250 nan 0.000 0.444 27 K N 0.396 120.791 120.400 -0.009 0.000 2.074 27 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 27 K C 2.273 178.868 176.600 -0.009 0.000 1.048 27 K CA 1.334 57.617 56.287 -0.007 0.000 0.926 27 K CB -0.240 32.258 32.500 -0.003 0.000 0.713 27 K HN 0.192 nan 8.250 nan 0.000 0.444 28 A N 1.127 123.941 122.820 -0.010 0.000 1.865 28 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 28 A C 2.321 179.897 177.584 -0.015 0.000 1.191 28 A CA 2.334 54.365 52.037 -0.011 0.000 0.623 28 A CB -1.167 17.827 19.000 -0.010 0.000 0.826 28 A HN 0.287 nan 8.150 nan 0.000 0.444 29 T N -0.191 114.352 114.554 -0.018 0.000 2.652 29 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 29 T C 1.877 176.562 174.700 -0.026 0.000 1.039 29 T CA 1.662 63.748 62.100 -0.024 0.000 1.153 29 T CB -0.635 68.216 68.868 -0.027 0.000 0.863 29 T HN 0.145 nan 8.240 nan 0.000 0.428 30 V N 2.036 121.936 119.914 -0.023 0.000 2.370 30 V HA -0.203 3.917 4.120 -0.000 0.000 0.252 30 V C 2.629 178.710 176.094 -0.020 0.000 1.068 30 V CA 1.727 64.013 62.300 -0.023 0.000 1.061 30 V CB -0.605 31.208 31.823 -0.018 0.000 0.656 30 V HN 0.476 nan 8.190 nan 0.000 0.455 31 E N -0.361 119.829 120.200 -0.016 0.000 2.107 31 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 31 E C 2.082 178.674 176.600 -0.014 0.000 0.982 31 E CA 0.791 57.184 56.400 -0.012 0.000 0.809 31 E CB -0.555 29.140 29.700 -0.008 0.000 0.756 31 E HN 0.499 nan 8.360 nan 0.000 0.459 32 L N 0.926 122.138 121.223 -0.018 0.000 2.046 32 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 32 L C 2.130 178.981 176.870 -0.031 0.000 1.077 32 L CA 1.416 56.243 54.840 -0.021 0.000 0.747 32 L CB -0.621 41.424 42.059 -0.024 0.000 0.896 32 L HN 0.041 nan 8.230 nan 0.000 0.432 33 L N -0.635 120.563 121.223 -0.042 0.000 1.988 33 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 33 L C 2.372 179.208 176.870 -0.056 0.000 1.071 33 L CA 1.325 56.127 54.840 -0.065 0.000 0.744 33 L CB -0.914 41.105 42.059 -0.067 0.000 0.893 33 L HN 0.319 nan 8.230 nan 0.000 0.433 34 N N 0.107 118.785 118.700 -0.036 0.000 2.258 34 N HA -0.214 4.526 4.740 -0.000 0.000 0.187 34 N C 1.923 177.428 175.510 -0.008 0.000 1.012 34 N CA 1.194 54.230 53.050 -0.022 0.000 0.870 34 N CB -0.151 38.329 38.487 -0.013 0.000 0.977 34 N HN 0.298 nan 8.380 nan 0.000 0.434 35 R N 0.641 121.138 120.500 -0.005 0.000 2.070 35 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 35 R C 2.071 178.392 176.300 0.034 0.000 1.138 35 R CA 1.149 57.257 56.100 0.013 0.000 0.936 35 R CB 0.019 30.325 30.300 0.010 0.000 0.839 35 R HN 0.241 nan 8.270 nan 0.000 0.429 36 Q N 0.062 119.872 119.800 0.017 0.000 2.096 36 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 36 Q C 2.280 178.314 176.000 0.056 0.000 0.982 36 Q CA 1.333 57.168 55.803 0.052 0.000 0.850 36 Q CB -0.521 28.154 28.738 -0.105 0.000 0.901 36 Q HN 0.214 nan 8.270 nan 0.000 0.422 37 V N 1.663 121.549 119.914 -0.048 0.000 2.252 37 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 37 V C 2.424 178.561 176.094 0.071 0.000 1.056 37 V CA 1.845 64.130 62.300 -0.024 0.000 1.022 37 V CB -0.675 31.125 31.823 -0.037 0.000 0.641 37 V HN 0.280 nan 8.190 nan 0.000 0.445 38 I N -0.521 120.083 120.570 0.057 0.000 2.151 38 I HA -0.370 3.800 4.170 -0.000 0.000 0.243 38 I C 2.674 178.841 176.117 0.084 0.000 1.080 38 I CA 2.218 63.553 61.300 0.059 0.000 1.339 38 I CB -0.475 37.550 38.000 0.041 0.000 1.039 38 I HN 0.412 nan 8.210 nan 0.000 0.409 39 Q N 0.463 120.332 119.800 0.115 0.000 2.084 39 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 39 Q C 2.245 178.300 176.000 0.092 0.000 0.978 39 Q CA 1.897 57.760 55.803 0.100 0.000 0.844 39 Q CB -0.033 28.779 28.738 0.123 0.000 0.898 39 Q HN 0.344 nan 8.270 nan 0.000 0.426 40 F N 0.450 120.366 119.950 -0.057 0.000 2.098 40 F HA -0.128 4.398 4.527 -0.000 0.000 0.294 40 F C 2.119 177.888 175.800 -0.050 0.000 1.107 40 F CA 0.911 58.873 58.000 -0.064 0.000 1.234 40 F CB -0.408 38.572 39.000 -0.034 0.000 1.002 40 F HN 0.072 nan 8.300 nan 0.000 0.472 41 I N 0.008 120.679 120.570 0.168 0.000 2.145 41 I HA -0.359 3.811 4.170 -0.000 0.000 0.244 41 I C 2.198 178.334 176.117 0.032 0.000 1.075 41 I CA 2.022 63.371 61.300 0.082 0.000 1.332 41 I CB -0.485 37.553 38.000 0.063 0.000 1.033 41 I HN 0.130 nan 8.210 nan 0.000 0.410 42 D N 0.736 121.150 120.400 0.023 0.000 2.117 42 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 42 D C 1.998 178.267 176.300 -0.051 0.000 0.982 42 D CA 0.880 54.879 54.000 -0.002 0.000 0.828 42 D CB -0.001 40.805 40.800 0.011 0.000 0.967 42 D HN 0.125 nan 8.370 nan 0.000 0.464 43 L N 0.420 121.575 121.223 -0.112 0.000 2.083 43 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 43 L C 2.300 179.067 176.870 -0.172 0.000 1.083 43 L CA 2.167 56.873 54.840 -0.222 0.000 0.752 43 L CB -0.976 40.802 42.059 -0.468 0.000 0.899 43 L HN 0.183 nan 8.230 nan 0.000 0.433 44 S N -1.048 114.586 115.700 -0.110 0.000 2.355 44 S HA -0.202 4.268 4.470 -0.000 0.000 0.222 44 S C 2.099 176.630 174.600 -0.115 0.000 1.031 44 S CA 1.406 59.559 58.200 -0.078 0.000 0.993 44 S CB -1.109 62.078 63.200 -0.022 0.000 0.859 44 S HN 0.462 nan 8.310 nan 0.000 0.453 45 L N 0.951 122.124 121.223 -0.084 0.000 2.043 45 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 45 L C 2.693 179.477 176.870 -0.143 0.000 1.075 45 L CA 1.626 56.415 54.840 -0.085 0.000 0.752 45 L CB -0.641 41.409 42.059 -0.016 0.000 0.891 45 L HN 0.349 nan 8.230 nan 0.000 0.432 46 I N -0.793 119.693 120.570 -0.141 0.000 2.226 46 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 46 I C 2.461 178.369 176.117 -0.348 0.000 1.100 46 I CA 1.608 62.760 61.300 -0.248 0.000 1.374 46 I CB -0.539 37.357 38.000 -0.172 0.000 1.057 46 I HN 0.291 nan 8.210 nan 0.000 0.413 47 T N 0.467 114.895 114.554 -0.210 0.000 2.759 47 T HA -0.179 4.170 4.350 -0.000 0.000 0.269 47 T C 2.001 176.486 174.700 -0.358 0.000 1.042 47 T CA 1.094 63.084 62.100 -0.184 0.000 1.140 47 T CB -0.122 68.721 68.868 -0.041 0.000 0.864 47 T HN 0.137 nan 8.240 nan 0.000 0.455 48 K N 0.852 120.960 120.400 -0.486 0.000 2.057 48 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 48 K C 2.483 178.598 176.600 -0.808 0.000 1.050 48 K CA 1.167 56.924 56.287 -0.884 0.000 0.935 48 K CB -0.451 31.373 32.500 -1.128 0.000 0.715 48 K HN 0.291 nan 8.250 nan 0.000 0.439 49 Q N 0.731 120.284 119.800 -0.412 0.000 2.014 49 Q HA -0.131 4.209 4.340 -0.000 0.000 0.207 49 Q C 1.846 177.770 176.000 -0.126 0.000 0.993 49 Q CA 2.482 58.246 55.803 -0.065 0.000 0.850 49 Q CB -0.521 28.163 28.738 -0.090 0.000 0.916 49 Q HN 0.253 nan 8.270 nan 0.000 0.417 50 A N -0.486 122.105 122.820 -0.381 0.000 1.865 50 A HA -0.256 4.063 4.320 -0.000 0.000 0.217 50 A C 2.048 179.396 177.584 -0.392 0.000 1.191 50 A CA 2.039 53.776 52.037 -0.499 0.000 0.623 50 A CB -1.349 17.427 19.000 -0.374 0.000 0.826 50 A HN 0.774 nan 8.150 nan 0.000 0.444 51 H N -1.698 117.152 119.070 -0.366 0.000 2.289 51 H HA -0.247 4.309 4.556 -0.000 0.000 0.294 51 H C 1.848 177.217 175.328 0.068 0.000 1.095 51 H CA 2.620 58.504 56.048 -0.273 0.000 1.256 51 H CB -0.314 29.131 29.762 -0.529 0.000 1.359 51 H HN 0.612 nan 8.280 nan 0.000 0.487 52 W N 0.743 121.993 121.300 -0.084 0.000 2.381 52 W HA -0.023 4.637 4.660 -0.000 0.000 0.301 52 W C 1.187 177.659 176.519 -0.078 0.000 1.205 52 W CA 0.934 58.235 57.345 -0.074 0.000 1.285 52 W CB -0.633 28.835 29.460 0.013 0.000 1.133 52 W HN 0.375 nan 8.180 nan 0.000 0.521 53 N N 0.340 119.105 118.700 0.109 0.000 2.295 53 N HA 0.066 4.805 4.740 -0.000 0.000 0.221 53 N C 0.350 175.773 175.510 -0.145 0.000 1.129 53 N CA 0.201 53.211 53.050 -0.067 0.000 0.836 53 N CB -0.095 38.373 38.487 -0.030 0.000 1.040 53 N HN 0.217 nan 8.380 nan 0.000 0.494 54 M N -0.467 119.114 119.600 -0.032 0.000 2.444 54 M HA 0.542 5.022 4.480 -0.000 0.000 0.319 54 M C -0.385 175.986 176.300 0.118 0.000 1.183 54 M CA -0.358 55.039 55.300 0.162 0.000 1.032 54 M CB 1.646 34.380 32.600 0.222 0.000 1.569 54 M HN -0.235 nan 8.290 nan 0.000 0.468 55 R N 0.185 120.758 120.500 0.123 0.000 2.680 55 R HA 0.825 5.165 4.340 -0.000 0.000 0.269 55 R C -0.742 175.596 176.300 0.064 0.000 1.026 55 R CA -0.279 55.791 56.100 -0.050 0.000 0.889 55 R CB 2.390 32.661 30.300 -0.049 0.000 1.241 55 R HN 1.176 nan 8.270 nan 0.000 0.463 56 G N 0.407 109.222 108.800 0.026 0.000 2.331 56 G HA2 0.254 4.214 3.960 -0.000 0.000 0.479 56 G HA3 0.254 4.214 3.960 -0.000 0.000 0.479 56 G C -1.272 173.687 174.900 0.098 0.000 1.262 56 G CA -0.562 44.576 45.100 0.064 0.000 1.029 56 G HN 0.745 nan 8.290 nan 0.000 0.487 57 A N -0.290 122.574 122.820 0.073 0.000 2.531 57 A HA 0.512 4.832 4.320 -0.000 0.000 0.236 57 A C 1.286 178.917 177.584 0.078 0.000 1.062 57 A CA 1.645 53.720 52.037 0.063 0.000 0.760 57 A CB -0.198 18.824 19.000 0.037 0.000 0.995 57 A HN 2.574 nan 8.150 nan 0.000 0.501 58 N N -0.180 118.555 118.700 0.060 0.000 2.708 58 N HA -0.262 4.478 4.740 -0.000 0.000 0.249 58 N C 0.059 175.590 175.510 0.035 0.000 1.097 58 N CA 1.487 54.552 53.050 0.025 0.000 0.710 58 N CB -1.778 36.701 38.487 -0.014 0.000 1.032 58 N HN 0.810 nan 8.380 nan 0.000 0.551 59 F N 0.349 120.285 119.950 -0.024 0.000 2.026 59 F HA -0.132 4.394 4.527 -0.000 0.000 0.296 59 F C 2.070 177.862 175.800 -0.014 0.000 1.133 59 F CA 1.818 59.804 58.000 -0.023 0.000 1.188 59 F CB -0.598 38.375 39.000 -0.045 0.000 0.968 59 F HN 0.202 nan 8.300 nan 0.000 0.476 60 I N 1.373 121.663 120.570 -0.465 0.000 2.118 60 I HA -0.275 3.894 4.170 -0.000 0.000 0.241 60 I C 2.519 178.423 176.117 -0.355 0.000 1.070 60 I CA 1.820 62.791 61.300 -0.548 0.000 1.327 60 I CB -1.314 36.613 38.000 -0.122 0.000 1.034 60 I HN 0.317 nan 8.210 nan 0.000 0.405 61 A N -0.443 122.243 122.820 -0.224 0.000 1.873 61 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 61 A C 2.388 179.819 177.584 -0.255 0.000 1.193 61 A CA 2.610 54.524 52.037 -0.205 0.000 0.629 61 A CB -1.402 17.498 19.000 -0.166 0.000 0.826 61 A HN 0.358 nan 8.150 nan 0.000 0.447 62 V N -0.167 119.598 119.914 -0.249 0.000 2.427 62 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 62 V C 2.487 178.414 176.094 -0.279 0.000 1.051 62 V CA 2.089 64.241 62.300 -0.247 0.000 1.048 62 V CB -1.071 30.661 31.823 -0.151 0.000 0.666 62 V HN 0.808 nan 8.190 nan 0.000 0.456 63 H N 0.720 119.510 119.070 -0.467 0.000 2.290 63 H HA -0.193 4.363 4.556 -0.000 0.000 0.298 63 H C 2.326 177.540 175.328 -0.190 0.000 1.087 63 H CA 2.344 58.128 56.048 -0.440 0.000 1.291 63 H CB 0.214 29.373 29.762 -1.005 0.000 1.369 63 H HN 0.563 nan 8.280 nan 0.000 0.492 64 E N 0.322 120.349 120.200 -0.289 0.000 2.046 64 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 64 E C 2.553 178.913 176.600 -0.400 0.000 0.982 64 E CA 0.800 57.027 56.400 -0.288 0.000 0.800 64 E CB -0.129 29.463 29.700 -0.180 0.000 0.756 64 E HN 0.440 nan 8.360 nan 0.000 0.449 65 M N 0.843 120.182 119.600 -0.435 0.000 2.089 65 M HA -0.252 4.228 4.480 -0.000 0.000 0.257 65 M C 1.965 177.646 176.300 -1.032 0.000 1.071 65 M CA 1.484 56.397 55.300 -0.646 0.000 1.096 65 M CB -0.044 32.205 32.600 -0.585 0.000 1.330 65 M HN 0.106 nan 8.290 nan 0.000 0.403 66 L N 0.790 121.533 121.223 -0.800 0.000 2.079 66 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 66 L C 2.192 178.661 176.870 -0.669 0.000 1.081 66 L CA 1.919 56.316 54.840 -0.738 0.000 0.752 66 L CB -1.425 40.392 42.059 -0.404 0.000 0.896 66 L HN 0.389 nan 8.230 nan 0.000 0.433 67 D N -0.835 119.157 120.400 -0.679 0.000 2.144 67 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 67 D C 2.088 178.143 176.300 -0.408 0.000 0.984 67 D CA 1.254 54.880 54.000 -0.623 0.000 0.834 67 D CB 0.014 40.463 40.800 -0.586 0.000 0.955 67 D HN 0.377 nan 8.370 nan 0.000 0.465 68 G N 0.129 108.671 108.800 -0.430 0.000 2.433 68 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 68 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 68 G C 1.441 176.244 174.900 -0.162 0.000 1.186 68 G CA 0.428 45.364 45.100 -0.273 0.000 0.779 68 G HN 0.176 nan 8.290 nan 0.000 0.543 69 F N 0.996 120.678 119.950 -0.445 0.000 2.091 69 F HA -0.026 4.500 4.527 -0.000 0.000 0.299 69 F C 2.648 178.336 175.800 -0.187 0.000 1.103 69 F CA 1.007 58.644 58.000 -0.605 0.000 1.228 69 F CB -1.083 37.524 39.000 -0.656 0.000 0.984 69 F HN 0.077 nan 8.300 nan 0.000 0.477 70 R N -0.005 120.491 120.500 -0.007 0.000 2.096 70 R HA -0.179 4.161 4.340 -0.000 0.000 0.240 70 R C 2.144 178.450 176.300 0.010 0.000 1.139 70 R CA 2.187 58.266 56.100 -0.035 0.000 0.952 70 R CB -0.606 29.578 30.300 -0.193 0.000 0.854 70 R HN 0.240 nan 8.270 nan 0.000 0.436 71 T N 0.448 114.991 114.554 -0.018 0.000 2.708 71 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 71 T C 1.752 176.497 174.700 0.075 0.000 1.037 71 T CA 1.438 63.543 62.100 0.008 0.000 1.146 71 T CB -0.262 68.594 68.868 -0.020 0.000 0.865 71 T HN 0.466 nan 8.240 nan 0.000 0.435 72 A N 1.196 124.116 122.820 0.167 0.000 1.877 72 A HA -0.016 4.303 4.320 -0.000 0.000 0.216 72 A C 2.187 179.977 177.584 0.344 0.000 1.186 72 A CA 1.169 53.368 52.037 0.271 0.000 0.620 72 A CB -0.844 18.517 19.000 0.602 0.000 0.822 72 A HN 0.328 nan 8.150 nan 0.000 0.443 73 L N 0.039 121.505 121.223 0.406 0.000 1.971 73 L HA -0.210 4.130 4.340 -0.000 0.000 0.215 73 L C 2.475 179.537 176.870 0.320 0.000 1.072 73 L CA 1.857 56.950 54.840 0.420 0.000 0.758 73 L CB -0.871 41.333 42.059 0.241 0.000 0.889 73 L HN 0.437 nan 8.230 nan 0.000 0.433 74 I N -1.561 119.110 120.570 0.169 0.000 2.248 74 I HA -0.437 3.733 4.170 -0.000 0.000 0.248 74 I C 2.809 178.960 176.117 0.057 0.000 1.107 74 I CA 1.430 62.788 61.300 0.096 0.000 1.373 74 I CB -0.498 37.528 38.000 0.043 0.000 1.055 74 I HN 0.505 nan 8.210 nan 0.000 0.418 75 C N 0.895 120.207 119.300 0.022 0.000 2.442 75 C HA -0.208 4.252 4.460 -0.000 0.000 0.279 75 C C 2.940 177.874 174.990 -0.092 0.000 1.237 75 C CA 1.167 60.139 59.018 -0.075 0.000 1.722 75 C CB -1.184 26.456 27.740 -0.167 0.000 2.056 75 C HN 0.473 nan 8.230 nan 0.000 0.469 76 H N 0.526 119.613 119.070 0.029 0.000 2.289 76 H HA -0.157 4.399 4.556 -0.000 0.000 0.296 76 H C 2.330 177.543 175.328 -0.193 0.000 1.091 76 H CA 2.087 58.096 56.048 -0.064 0.000 1.274 76 H CB -1.123 28.639 29.762 0.000 0.000 1.364 76 H HN 0.612 nan 8.280 nan 0.000 0.490 77 L N 0.580 121.791 121.223 -0.020 0.000 1.978 77 L HA -0.259 4.081 4.340 -0.000 0.000 0.218 77 L C 2.639 179.456 176.870 -0.087 0.000 1.075 77 L CA 1.991 56.760 54.840 -0.118 0.000 0.767 77 L CB -0.551 41.551 42.059 0.072 0.000 0.890 77 L HN 0.241 nan 8.230 nan 0.000 0.434 78 A N -0.917 121.880 122.820 -0.038 0.000 1.933 78 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 78 A C 2.191 179.743 177.584 -0.053 0.000 1.175 78 A CA 2.245 54.259 52.037 -0.038 0.000 0.628 78 A CB -1.100 17.884 19.000 -0.026 0.000 0.814 78 A HN 0.597 nan 8.150 nan 0.000 0.444 79 T N 0.222 114.739 114.554 -0.061 0.000 2.746 79 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 79 T C 1.937 176.593 174.700 -0.073 0.000 1.039 79 T CA 1.801 63.866 62.100 -0.060 0.000 1.142 79 T CB -0.322 68.517 68.868 -0.049 0.000 0.866 79 T HN 0.485 nan 8.240 nan 0.000 0.444 80 M N 0.965 120.499 119.600 -0.110 0.000 2.099 80 M HA 0.007 4.487 4.480 -0.000 0.000 0.262 80 M C 2.925 179.170 176.300 -0.091 0.000 1.067 80 M CA 1.505 56.730 55.300 -0.126 0.000 1.124 80 M CB -0.576 31.897 32.600 -0.213 0.000 1.353 80 M HN 0.287 nan 8.290 nan 0.000 0.410 81 A N 0.537 123.308 122.820 -0.081 0.000 1.917 81 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 81 A C 1.948 179.505 177.584 -0.045 0.000 1.182 81 A CA 2.000 54.004 52.037 -0.055 0.000 0.633 81 A CB -0.776 18.199 19.000 -0.041 0.000 0.819 81 A HN 0.556 nan 8.150 nan 0.000 0.448 82 E N -1.235 118.938 120.200 -0.045 0.000 2.072 82 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 82 E C 2.314 178.889 176.600 -0.041 0.000 0.985 82 E CA 1.089 57.466 56.400 -0.039 0.000 0.801 82 E CB -0.109 29.569 29.700 -0.037 0.000 0.750 82 E HN 0.444 nan 8.360 nan 0.000 0.452 83 R N 1.269 121.740 120.500 -0.048 0.000 2.091 83 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 83 R C 1.954 178.227 176.300 -0.044 0.000 1.136 83 R CA 1.769 57.841 56.100 -0.047 0.000 0.959 83 R CB -0.814 29.454 30.300 -0.052 0.000 0.856 83 R HN 0.151 nan 8.270 nan 0.000 0.437 84 A N -0.358 122.435 122.820 -0.045 0.000 1.877 84 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 84 A C 2.355 179.918 177.584 -0.034 0.000 1.186 84 A CA 1.867 53.881 52.037 -0.038 0.000 0.620 84 A CB -0.768 18.209 19.000 -0.037 0.000 0.822 84 A HN 0.185 nan 8.150 nan 0.000 0.443 85 V N -0.054 119.840 119.914 -0.033 0.000 2.515 85 V HA -0.289 3.830 4.120 -0.000 0.000 0.250 85 V C 2.536 178.608 176.094 -0.036 0.000 1.058 85 V CA 2.140 64.422 62.300 -0.030 0.000 1.064 85 V CB -0.909 30.898 31.823 -0.026 0.000 0.675 85 V HN 0.648 nan 8.190 nan 0.000 0.461 86 Q N -0.401 119.374 119.800 -0.041 0.000 2.224 86 Q HA -0.030 4.310 4.340 -0.000 0.000 0.203 86 Q C 1.930 177.897 176.000 -0.056 0.000 0.970 86 Q CA 1.085 56.858 55.803 -0.049 0.000 0.865 86 Q CB -0.100 28.611 28.738 -0.046 0.000 0.922 86 Q HN 0.537 nan 8.270 nan 0.000 0.445 87 L N -0.817 120.378 121.223 -0.048 0.000 2.591 87 L HA 0.151 4.491 4.340 -0.000 0.000 0.228 87 L C 1.019 177.863 176.870 -0.043 0.000 1.133 87 L CA 0.417 55.229 54.840 -0.047 0.000 0.880 87 L CB 0.011 42.047 42.059 -0.038 0.000 1.033 87 L HN 0.440 nan 8.230 nan 0.000 0.450 88 G N -0.522 108.252 108.800 -0.043 0.000 2.176 88 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.232 88 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.232 88 G C 0.577 175.467 174.900 -0.016 0.000 0.986 88 G CA -0.168 44.914 45.100 -0.031 0.000 0.643 88 G HN 0.497 nan 8.290 nan 0.000 0.522 89 G N -1.181 107.608 108.800 -0.019 0.000 2.508 89 G HA2 0.614 4.574 3.960 -0.000 0.000 0.278 89 G HA3 0.614 4.574 3.960 -0.000 0.000 0.278 89 G C -0.414 174.480 174.900 -0.011 0.000 1.389 89 G CA 0.158 45.250 45.100 -0.013 0.000 1.050 89 G HN 1.020 nan 8.290 nan 0.000 0.522 90 V N 0.260 120.169 119.914 -0.009 0.000 2.483 90 V HA 0.593 4.713 4.120 -0.000 0.000 0.297 90 V C 0.427 176.516 176.094 -0.009 0.000 1.027 90 V CA -0.792 61.504 62.300 -0.007 0.000 0.855 90 V CB 1.185 33.007 31.823 -0.001 0.000 0.995 90 V HN 1.053 nan 8.190 nan 0.000 0.424 91 A N 6.479 129.293 122.820 -0.011 0.000 2.454 91 A HA 0.684 5.004 4.320 -0.000 0.000 0.260 91 A C -0.406 177.175 177.584 -0.005 0.000 1.106 91 A CA -0.045 51.984 52.037 -0.012 0.000 0.780 91 A CB -0.012 18.978 19.000 -0.016 0.000 1.044 91 A HN 0.810 nan 8.150 nan 0.000 0.498 92 L N 3.195 124.416 121.223 -0.003 0.000 2.294 92 L HA 0.590 4.930 4.340 -0.000 0.000 0.283 92 L C 0.931 177.806 176.870 0.008 0.000 1.015 92 L CA -0.133 54.709 54.840 0.004 0.000 0.831 92 L CB 1.681 43.743 42.059 0.005 0.000 1.217 92 L HN 0.870 nan 8.230 nan 0.000 0.420 93 G N 0.753 109.560 108.800 0.011 0.000 4.658 93 G HA2 0.110 4.070 3.960 -0.000 0.000 0.279 93 G HA3 0.110 4.070 3.960 -0.000 0.000 0.279 93 G C 0.271 175.184 174.900 0.021 0.000 0.997 93 G CA -0.060 45.050 45.100 0.017 0.000 0.765 93 G HN 0.508 nan 8.290 nan 0.000 0.442 94 T N -2.394 112.172 114.554 0.020 0.000 2.882 94 T HA 0.353 4.703 4.350 -0.000 0.000 0.287 94 T C 1.659 176.375 174.700 0.026 0.000 1.014 94 T CA 0.459 62.572 62.100 0.022 0.000 1.049 94 T CB 1.597 70.476 68.868 0.019 0.000 1.001 94 T HN -0.107 nan 8.240 nan 0.000 0.525 95 T N 1.819 116.390 114.554 0.029 0.000 2.665 95 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 95 T C 2.300 177.019 174.700 0.031 0.000 1.035 95 T CA 1.825 63.945 62.100 0.033 0.000 1.151 95 T CB -0.378 68.512 68.868 0.035 0.000 0.862 95 T HN 0.789 nan 8.240 nan 0.000 0.438 96 Q N 1.218 121.034 119.800 0.027 0.000 2.045 96 Q HA -0.091 4.249 4.340 -0.000 0.000 0.206 96 Q C 2.518 178.532 176.000 0.024 0.000 0.991 96 Q CA 1.354 57.172 55.803 0.025 0.000 0.851 96 Q CB -1.530 27.221 28.738 0.021 0.000 0.911 96 Q HN 0.457 nan 8.270 nan 0.000 0.418 97 V N 1.831 121.758 119.914 0.022 0.000 2.332 97 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 97 V C 2.572 178.680 176.094 0.024 0.000 1.055 97 V CA 1.496 63.808 62.300 0.021 0.000 1.038 97 V CB -0.574 31.260 31.823 0.018 0.000 0.651 97 V HN 0.250 nan 8.190 nan 0.000 0.450 98 I N 0.521 121.107 120.570 0.028 0.000 2.202 98 I HA -0.199 3.970 4.170 -0.000 0.000 0.242 98 I C 2.457 178.594 176.117 0.033 0.000 1.091 98 I CA 1.610 62.929 61.300 0.032 0.000 1.368 98 I CB -1.645 36.376 38.000 0.035 0.000 1.058 98 I HN 0.412 nan 8.210 nan 0.000 0.410 99 N N 1.327 120.047 118.700 0.033 0.000 2.069 99 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 99 N C 2.019 177.547 175.510 0.031 0.000 1.031 99 N CA 2.238 55.309 53.050 0.035 0.000 0.852 99 N CB 0.078 38.587 38.487 0.035 0.000 1.018 99 N HN 0.469 nan 8.380 nan 0.000 0.423 100 S N -0.433 115.283 115.700 0.027 0.000 2.414 100 S HA 0.051 4.520 4.470 -0.000 0.000 0.227 100 S C 1.571 176.184 174.600 0.023 0.000 1.022 100 S CA 0.587 58.801 58.200 0.023 0.000 0.958 100 S CB -0.001 63.212 63.200 0.020 0.000 0.797 100 S HN 0.323 nan 8.310 nan 0.000 0.493 101 K N 0.930 121.343 120.400 0.023 0.000 2.353 101 K HA 0.183 4.503 4.320 -0.000 0.000 0.195 101 K C 0.622 177.237 176.600 0.025 0.000 1.031 101 K CA 0.163 56.463 56.287 0.022 0.000 1.079 101 K CB 0.285 32.798 32.500 0.020 0.000 0.857 101 K HN 0.325 nan 8.250 nan 0.000 0.535 102 T N 3.083 117.654 114.554 0.028 0.000 2.928 102 T HA 0.068 4.418 4.350 -0.000 0.000 0.305 102 T C -1.738 172.978 174.700 0.027 0.000 1.035 102 T CA -1.317 60.801 62.100 0.029 0.000 1.145 102 T CB 0.704 69.592 68.868 0.032 0.000 0.963 102 T HN 0.041 nan 8.240 nan 0.000 0.545 103 P HA 0.264 nan 4.420 nan 0.000 0.261 103 P C -0.398 176.914 177.300 0.021 0.000 1.352 103 P CA -0.019 63.093 63.100 0.020 0.000 0.891 103 P CB 0.141 31.851 31.700 0.016 0.000 1.383 104 L N 0.209 121.448 121.223 0.026 0.000 2.307 104 L HA 0.403 4.743 4.340 -0.000 0.000 0.284 104 L C 0.823 177.726 176.870 0.055 0.000 1.023 104 L CA -1.051 53.812 54.840 0.038 0.000 0.810 104 L CB 1.881 43.960 42.059 0.033 0.000 1.231 104 L HN -0.169 nan 8.230 nan 0.000 0.423 105 K N 1.721 122.157 120.400 0.059 0.000 2.485 105 K HA 0.021 4.341 4.320 -0.000 0.000 0.277 105 K C 0.321 176.973 176.600 0.086 0.000 0.990 105 K CA 0.002 56.324 56.287 0.058 0.000 0.994 105 K CB 0.791 33.318 32.500 0.045 0.000 0.906 105 K HN 0.596 nan 8.250 nan 0.000 0.488 106 S N 2.924 118.671 115.700 0.077 0.000 2.558 106 S HA -0.081 4.389 4.470 -0.000 0.000 0.288 106 S C -0.676 174.004 174.600 0.133 0.000 1.318 106 S CA -0.287 57.977 58.200 0.107 0.000 1.056 106 S CB 0.116 63.365 63.200 0.082 0.000 0.853 106 S HN 0.440 nan 8.310 nan 0.000 0.505 107 Y N 5.140 125.482 120.300 0.070 0.000 2.359 107 Y HA 0.347 4.896 4.550 -0.000 0.000 0.330 107 Y C -1.953 174.005 175.900 0.096 0.000 1.143 107 Y CA -1.892 56.262 58.100 0.089 0.000 1.318 107 Y CB 0.591 39.115 38.460 0.106 0.000 1.234 107 Y HN 0.554 nan 8.280 nan 0.000 0.522 108 P HA -0.032 nan 4.420 nan 0.000 0.259 108 P C -0.406 176.934 177.300 0.067 0.000 1.211 108 P CA 0.441 63.442 63.100 -0.165 0.000 0.810 108 P CB 0.253 31.753 31.700 -0.332 0.000 0.815 109 L N 2.940 124.241 121.223 0.130 0.000 2.660 109 L HA 0.028 4.368 4.340 -0.000 0.000 0.238 109 L C 1.196 178.177 176.870 0.185 0.000 1.161 109 L CA 1.316 56.274 54.840 0.195 0.000 0.937 109 L CB -0.925 41.229 42.059 0.158 0.000 1.122 109 L HN 0.373 nan 8.230 nan 0.000 0.435 110 D N -2.275 118.217 120.400 0.153 0.000 2.318 110 D HA 0.014 4.654 4.640 -0.000 0.000 0.294 110 D C 1.098 177.525 176.300 0.212 0.000 1.091 110 D CA -0.402 53.693 54.000 0.158 0.000 0.883 110 D CB 0.020 40.859 40.800 0.065 0.000 1.545 110 D HN 0.066 nan 8.370 nan 0.000 0.513 111 I N 0.343 120.971 120.570 0.097 0.000 3.058 111 I HA -0.078 4.092 4.170 -0.000 0.000 0.299 111 I C 0.034 176.223 176.117 0.120 0.000 1.238 111 I CA 0.742 62.035 61.300 -0.011 0.000 1.423 111 I CB 0.622 38.480 38.000 -0.236 0.000 1.330 111 I HN 0.176 nan 8.210 nan 0.000 0.589 112 H N 3.704 122.689 119.070 -0.141 0.000 3.678 112 H HA 0.210 4.766 4.556 -0.000 0.000 0.246 112 H C 0.388 175.749 175.328 0.054 0.000 1.016 112 H CA -0.187 55.875 56.048 0.024 0.000 1.104 112 H CB 0.086 29.879 29.762 0.051 0.000 1.449 112 H HN 0.577 nan 8.280 nan 0.000 0.606 113 N N 1.007 119.751 118.700 0.073 0.000 2.415 113 N HA -0.040 4.700 4.740 -0.000 0.000 0.248 113 N C 1.353 176.950 175.510 0.145 0.000 1.271 113 N CA 0.429 53.533 53.050 0.090 0.000 0.913 113 N CB 1.309 39.822 38.487 0.044 0.000 1.129 113 N HN -0.038 nan 8.380 nan 0.000 0.444 114 V N 2.699 122.716 119.914 0.172 0.000 2.220 114 V HA -0.268 3.852 4.120 -0.000 0.000 0.242 114 V C 2.446 178.633 176.094 0.156 0.000 1.041 114 V CA 1.532 63.954 62.300 0.203 0.000 0.990 114 V CB -0.844 31.069 31.823 0.149 0.000 0.634 114 V HN 0.680 nan 8.190 nan 0.000 0.452 115 Q N -0.255 119.601 119.800 0.094 0.000 2.250 115 Q HA -0.329 4.011 4.340 -0.000 0.000 0.215 115 Q C 1.967 178.004 176.000 0.062 0.000 1.002 115 Q CA 2.342 58.185 55.803 0.066 0.000 0.910 115 Q CB -0.776 27.988 28.738 0.043 0.000 0.939 115 Q HN 0.690 nan 8.270 nan 0.000 0.416 116 D N -0.596 119.825 120.400 0.035 0.000 2.087 116 D HA -0.142 4.498 4.640 -0.000 0.000 0.192 116 D C 1.868 178.172 176.300 0.007 0.000 0.993 116 D CA 1.101 55.083 54.000 -0.031 0.000 0.828 116 D CB -0.324 40.396 40.800 -0.134 0.000 0.968 116 D HN 0.379 nan 8.370 nan 0.000 0.448 117 H N -0.429 118.712 119.070 0.119 0.000 2.387 117 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 117 H C 2.158 177.586 175.328 0.167 0.000 1.090 117 H CA 0.582 56.750 56.048 0.200 0.000 1.332 117 H CB -0.226 29.654 29.762 0.196 0.000 1.386 117 H HN 0.112 nan 8.280 nan 0.000 0.516 118 L N 1.205 122.559 121.223 0.218 0.000 1.989 118 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 118 L C 2.456 179.397 176.870 0.118 0.000 1.071 118 L CA 1.648 56.564 54.840 0.126 0.000 0.749 118 L CB -0.523 41.582 42.059 0.076 0.000 0.890 118 L HN 0.098 nan 8.230 nan 0.000 0.431 119 K N -0.866 119.595 120.400 0.102 0.000 2.032 119 K HA -0.180 4.139 4.320 -0.000 0.000 0.209 119 K C 2.034 178.699 176.600 0.108 0.000 1.048 119 K CA 1.331 57.667 56.287 0.082 0.000 0.927 119 K CB -0.159 32.370 32.500 0.048 0.000 0.712 119 K HN 0.255 nan 8.250 nan 0.000 0.441 120 E N 0.925 121.205 120.200 0.134 0.000 2.077 120 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 120 E C 2.173 178.961 176.600 0.314 0.000 0.989 120 E CA 1.061 57.561 56.400 0.167 0.000 0.800 120 E CB -0.212 29.529 29.700 0.069 0.000 0.746 120 E HN 0.298 nan 8.360 nan 0.000 0.452 121 L N 0.573 122.009 121.223 0.355 0.000 1.994 121 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 121 L C 2.648 179.670 176.870 0.254 0.000 1.071 121 L CA 1.142 56.172 54.840 0.317 0.000 0.745 121 L CB -0.678 41.475 42.059 0.156 0.000 0.892 121 L HN 0.059 nan 8.230 nan 0.000 0.431 122 A N 0.219 123.125 122.820 0.143 0.000 1.915 122 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 122 A C 1.907 179.585 177.584 0.157 0.000 1.198 122 A CA 2.469 54.577 52.037 0.118 0.000 0.647 122 A CB -0.736 18.317 19.000 0.088 0.000 0.825 122 A HN 0.420 nan 8.150 nan 0.000 0.456 123 D N -0.614 119.874 120.400 0.146 0.000 2.078 123 D HA -0.140 4.499 4.640 -0.000 0.000 0.193 123 D C 2.278 178.658 176.300 0.132 0.000 0.990 123 D CA 1.433 55.504 54.000 0.120 0.000 0.827 123 D CB -0.418 40.440 40.800 0.097 0.000 0.975 123 D HN 0.431 nan 8.370 nan 0.000 0.451 124 R N 0.023 120.626 120.500 0.172 0.000 2.091 124 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 124 R C 2.394 178.736 176.300 0.070 0.000 1.136 124 R CA 0.876 57.051 56.100 0.125 0.000 0.959 124 R CB -1.097 29.301 30.300 0.164 0.000 0.856 124 R HN 0.358 nan 8.270 nan 0.000 0.437 125 Y N 1.407 121.708 120.300 0.002 0.000 2.200 125 Y HA -0.127 4.423 4.550 -0.000 0.000 0.290 125 Y C 2.751 178.622 175.900 -0.049 0.000 1.137 125 Y CA 1.267 59.341 58.100 -0.043 0.000 1.163 125 Y CB -0.640 37.809 38.460 -0.018 0.000 0.988 125 Y HN 0.138 nan 8.280 nan 0.000 0.518 126 A N -0.088 122.817 122.820 0.142 0.000 1.908 126 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 126 A C 2.140 179.736 177.584 0.021 0.000 1.181 126 A CA 2.004 54.083 52.037 0.071 0.000 0.627 126 A CB -1.051 17.993 19.000 0.073 0.000 0.818 126 A HN 0.364 nan 8.150 nan 0.000 0.445 127 I N -0.321 120.258 120.570 0.015 0.000 2.127 127 I HA -0.224 3.946 4.170 -0.000 0.000 0.241 127 I C 2.479 178.571 176.117 -0.042 0.000 1.075 127 I CA 1.421 62.716 61.300 -0.007 0.000 1.334 127 I CB -0.559 37.440 38.000 -0.002 0.000 1.040 127 I HN 0.152 nan 8.210 nan 0.000 0.405 128 V N 0.547 120.400 119.914 -0.102 0.000 2.358 128 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 128 V C 2.628 178.634 176.094 -0.146 0.000 1.047 128 V CA 1.748 63.945 62.300 -0.172 0.000 1.035 128 V CB -1.426 30.161 31.823 -0.394 0.000 0.658 128 V HN 0.501 nan 8.190 nan 0.000 0.452 129 A N 0.840 123.582 122.820 -0.130 0.000 1.865 129 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 129 A C 2.092 179.643 177.584 -0.055 0.000 1.191 129 A CA 2.192 54.172 52.037 -0.095 0.000 0.623 129 A CB -0.733 18.238 19.000 -0.050 0.000 0.826 129 A HN 0.592 nan 8.150 nan 0.000 0.444 130 N N 0.149 118.829 118.700 -0.033 0.000 2.166 130 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 130 N C 1.490 176.990 175.510 -0.017 0.000 1.019 130 N CA 1.529 54.567 53.050 -0.021 0.000 0.856 130 N CB -0.478 38.003 38.487 -0.009 0.000 0.993 130 N HN 0.608 nan 8.380 nan 0.000 0.426 131 D N 0.926 121.317 120.400 -0.015 0.000 2.084 131 D HA -0.090 4.550 4.640 -0.000 0.000 0.196 131 D C 1.930 178.234 176.300 0.007 0.000 0.985 131 D CA 0.555 54.554 54.000 -0.002 0.000 0.826 131 D CB -0.362 40.441 40.800 0.004 0.000 0.978 131 D HN -0.017 nan 8.370 nan 0.000 0.456 132 V N 0.668 120.595 119.914 0.022 0.000 2.490 132 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 132 V C 2.659 178.751 176.094 -0.002 0.000 1.061 132 V CA 2.292 64.618 62.300 0.042 0.000 1.064 132 V CB -0.480 31.419 31.823 0.126 0.000 0.670 132 V HN 0.181 nan 8.190 nan 0.000 0.461 133 R N -0.206 120.282 120.500 -0.020 0.000 2.096 133 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 133 R C 2.364 178.648 176.300 -0.027 0.000 1.127 133 R CA 2.033 58.113 56.100 -0.034 0.000 0.968 133 R CB -0.218 30.058 30.300 -0.041 0.000 0.861 133 R HN 0.509 nan 8.270 nan 0.000 0.440 134 K N -0.298 120.091 120.400 -0.018 0.000 2.031 134 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 134 K C 2.093 178.683 176.600 -0.015 0.000 1.049 134 K CA 1.128 57.405 56.287 -0.016 0.000 0.939 134 K CB -0.152 32.341 32.500 -0.011 0.000 0.717 134 K HN 0.212 nan 8.250 nan 0.000 0.438 135 A N 1.697 124.510 122.820 -0.011 0.000 2.042 135 A HA -0.210 4.110 4.320 -0.000 0.000 0.222 135 A C 2.049 179.619 177.584 -0.022 0.000 1.167 135 A CA 1.431 53.460 52.037 -0.014 0.000 0.649 135 A CB -0.853 18.142 19.000 -0.009 0.000 0.809 135 A HN 0.231 nan 8.150 nan 0.000 0.457 136 I N -0.575 119.980 120.570 -0.026 0.000 2.163 136 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 136 I C 2.717 178.818 176.117 -0.026 0.000 1.085 136 I CA 1.310 62.591 61.300 -0.031 0.000 1.347 136 I CB -0.795 37.184 38.000 -0.035 0.000 1.044 136 I HN 0.407 nan 8.210 nan 0.000 0.408 137 G N 1.269 110.055 108.800 -0.023 0.000 2.414 137 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.215 137 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.215 137 G C 1.371 176.260 174.900 -0.018 0.000 1.188 137 G CA 0.805 45.893 45.100 -0.020 0.000 0.783 137 G HN 0.644 nan 8.290 nan 0.000 0.537 138 E N 0.656 120.846 120.200 -0.016 0.000 2.516 138 E HA 0.324 4.673 4.350 -0.000 0.000 0.199 138 E C 0.923 177.513 176.600 -0.017 0.000 1.069 138 E CA 0.204 56.595 56.400 -0.015 0.000 0.876 138 E CB -0.045 29.648 29.700 -0.012 0.000 0.843 138 E HN 0.288 nan 8.360 nan 0.000 0.530 139 A N 1.371 124.179 122.820 -0.020 0.000 2.269 139 A HA 0.263 4.582 4.320 -0.000 0.000 0.302 139 A C 0.356 177.928 177.584 -0.021 0.000 1.266 139 A CA -0.705 51.318 52.037 -0.023 0.000 0.894 139 A CB 0.849 19.832 19.000 -0.029 0.000 1.147 139 A HN -0.010 nan 8.150 nan 0.000 0.537 140 K N 1.080 121.468 120.400 -0.019 0.000 2.137 140 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 140 K C 0.382 176.971 176.600 -0.019 0.000 1.052 140 K CA 0.814 57.091 56.287 -0.018 0.000 0.961 140 K CB 0.019 32.510 32.500 -0.015 0.000 0.741 140 K HN 0.790 nan 8.250 nan 0.000 0.452 141 D N 1.159 121.546 120.400 -0.022 0.000 2.358 141 D HA -0.039 4.601 4.640 -0.000 0.000 0.258 141 D C 0.310 176.596 176.300 -0.024 0.000 1.223 141 D CA 0.197 54.183 54.000 -0.023 0.000 0.886 141 D CB 0.581 41.365 40.800 -0.026 0.000 1.120 141 D HN 0.013 nan 8.370 nan 0.000 0.482 142 D N 3.365 123.752 120.400 -0.022 0.000 2.106 142 D HA -0.195 4.444 4.640 -0.000 0.000 0.191 142 D C 1.024 177.309 176.300 -0.025 0.000 0.997 142 D CA 1.190 55.177 54.000 -0.022 0.000 0.834 142 D CB 0.120 40.908 40.800 -0.020 0.000 0.956 142 D HN 0.563 nan 8.370 nan 0.000 0.448 143 D N 0.132 120.517 120.400 -0.025 0.000 2.092 143 D HA -0.111 4.529 4.640 -0.000 0.000 0.193 143 D C 2.089 178.370 176.300 -0.032 0.000 0.994 143 D CA 1.302 55.285 54.000 -0.027 0.000 0.828 143 D CB -0.688 40.095 40.800 -0.028 0.000 0.963 143 D HN 0.159 nan 8.370 nan 0.000 0.450 144 T N 0.578 115.111 114.554 -0.035 0.000 2.803 144 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 144 T C 1.944 176.619 174.700 -0.042 0.000 1.052 144 T CA 1.384 63.459 62.100 -0.041 0.000 1.136 144 T CB -0.251 68.592 68.868 -0.041 0.000 0.864 144 T HN 0.214 nan 8.240 nan 0.000 0.467 145 A N 1.488 124.286 122.820 -0.036 0.000 1.898 145 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 145 A C 2.088 179.650 177.584 -0.037 0.000 1.181 145 A CA 1.968 53.983 52.037 -0.035 0.000 0.620 145 A CB -0.792 18.191 19.000 -0.030 0.000 0.819 145 A HN 0.518 nan 8.150 nan 0.000 0.442 146 D N -0.165 120.216 120.400 -0.032 0.000 2.097 146 D HA -0.130 4.509 4.640 -0.000 0.000 0.195 146 D C 1.749 178.032 176.300 -0.029 0.000 0.989 146 D CA 1.408 55.391 54.000 -0.028 0.000 0.827 146 D CB -0.207 40.580 40.800 -0.023 0.000 0.966 146 D HN 0.466 nan 8.370 nan 0.000 0.456 147 I N 0.098 120.648 120.570 -0.032 0.000 2.208 147 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 147 I C 2.229 178.315 176.117 -0.052 0.000 1.097 147 I CA 0.860 62.142 61.300 -0.031 0.000 1.363 147 I CB -0.266 37.705 38.000 -0.048 0.000 1.051 147 I HN 0.177 nan 8.210 nan 0.000 0.413 148 L N -0.244 120.938 121.223 -0.069 0.000 2.141 148 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 148 L C 2.561 179.383 176.870 -0.081 0.000 1.094 148 L CA 1.236 56.025 54.840 -0.085 0.000 0.763 148 L CB -0.910 41.108 42.059 -0.068 0.000 0.908 148 L HN 0.230 nan 8.230 nan 0.000 0.437 149 T N 0.053 114.568 114.554 -0.064 0.000 2.777 149 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 149 T C 2.094 176.745 174.700 -0.082 0.000 1.040 149 T CA 1.277 63.338 62.100 -0.066 0.000 1.141 149 T CB -0.217 68.622 68.868 -0.049 0.000 0.868 149 T HN 0.429 nan 8.240 nan 0.000 0.444 150 A N 1.583 124.368 122.820 -0.058 0.000 1.877 150 A HA 0.123 4.442 4.320 -0.000 0.000 0.216 150 A C 2.652 180.136 177.584 -0.167 0.000 1.186 150 A CA 1.913 53.934 52.037 -0.027 0.000 0.620 150 A CB -1.172 17.871 19.000 0.072 0.000 0.822 150 A HN 0.508 nan 8.150 nan 0.000 0.443 151 A N -0.819 121.813 122.820 -0.312 0.000 1.877 151 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 151 A C 2.513 179.850 177.584 -0.412 0.000 1.186 151 A CA 2.255 53.857 52.037 -0.724 0.000 0.620 151 A CB -1.114 17.656 19.000 -0.383 0.000 0.822 151 A HN 0.630 nan 8.150 nan 0.000 0.443 152 S N -0.698 114.875 115.700 -0.211 0.000 2.370 152 S HA -0.254 4.215 4.470 -0.000 0.000 0.226 152 S C 2.192 176.659 174.600 -0.223 0.000 1.033 152 S CA 1.858 59.958 58.200 -0.168 0.000 1.011 152 S CB -0.384 62.752 63.200 -0.106 0.000 0.852 152 S HN 0.556 nan 8.310 nan 0.000 0.457 153 R N 0.586 120.962 120.500 -0.207 0.000 2.103 153 R HA -0.111 4.229 4.340 -0.000 0.000 0.242 153 R C 1.814 177.936 176.300 -0.297 0.000 1.142 153 R CA 2.115 58.098 56.100 -0.195 0.000 0.960 153 R CB -0.357 29.865 30.300 -0.131 0.000 0.858 153 R HN 0.412 nan 8.270 nan 0.000 0.439 154 D N -0.551 119.590 120.400 -0.432 0.000 2.120 154 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 154 D C 1.775 177.361 176.300 -1.189 0.000 0.972 154 D CA 0.655 54.180 54.000 -0.792 0.000 0.837 154 D CB -0.076 40.312 40.800 -0.688 0.000 0.989 154 D HN 0.093 nan 8.370 nan 0.000 0.469 155 L N 1.247 122.009 121.223 -0.768 0.000 2.043 155 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 155 L C 1.642 178.339 176.870 -0.289 0.000 1.075 155 L CA 1.718 56.261 54.840 -0.496 0.000 0.752 155 L CB -0.926 40.945 42.059 -0.314 0.000 0.891 155 L HN 0.035 nan 8.230 nan 0.000 0.432 156 D N -0.710 119.537 120.400 -0.254 0.000 2.144 156 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 156 D C 2.196 178.453 176.300 -0.071 0.000 0.978 156 D CA 0.867 54.793 54.000 -0.124 0.000 0.833 156 D CB 0.073 40.800 40.800 -0.122 0.000 0.961 156 D HN 0.261 nan 8.370 nan 0.000 0.470 157 K N 0.003 120.294 120.400 -0.181 0.000 2.025 157 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 157 K C 2.155 178.726 176.600 -0.049 0.000 1.049 157 K CA 0.800 57.048 56.287 -0.066 0.000 0.933 157 K CB -0.226 32.162 32.500 -0.186 0.000 0.714 157 K HN 0.156 nan 8.250 nan 0.000 0.438 158 F N 0.820 120.526 119.950 -0.407 0.000 2.069 158 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 158 F C 2.400 177.978 175.800 -0.371 0.000 1.113 158 F CA 0.112 57.659 58.000 -0.755 0.000 1.214 158 F CB -0.360 38.067 39.000 -0.955 0.000 0.978 158 F HN 0.120 nan 8.300 nan 0.000 0.474 159 L N 0.529 121.788 121.223 0.060 0.000 2.013 159 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 159 L C 2.164 179.140 176.870 0.177 0.000 1.073 159 L CA 1.901 56.797 54.840 0.093 0.000 0.753 159 L CB -1.254 40.878 42.059 0.122 0.000 0.890 159 L HN 0.371 nan 8.230 nan 0.000 0.432 160 W N -0.312 121.007 121.300 0.031 0.000 2.335 160 W HA -0.280 4.380 4.660 -0.000 0.000 0.311 160 W C 2.245 178.925 176.519 0.269 0.000 1.213 160 W CA 1.720 59.128 57.345 0.105 0.000 1.274 160 W CB -0.847 28.651 29.460 0.063 0.000 1.148 160 W HN 0.190 nan 8.180 nan 0.000 0.498 161 F N 0.607 120.443 119.950 -0.190 0.000 2.102 161 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 161 F C 2.425 178.136 175.800 -0.150 0.000 1.105 161 F CA 1.434 59.239 58.000 -0.325 0.000 1.239 161 F CB -1.420 37.565 39.000 -0.026 0.000 0.991 161 F HN -0.113 nan 8.300 nan 0.000 0.474 162 I N -0.197 120.457 120.570 0.141 0.000 2.099 162 I HA -0.316 3.854 4.170 -0.000 0.000 0.239 162 I C 2.334 178.467 176.117 0.025 0.000 1.066 162 I CA 1.596 62.921 61.300 0.042 0.000 1.324 162 I CB -0.672 37.292 38.000 -0.060 0.000 1.037 162 I HN 0.152 nan 8.210 nan 0.000 0.401 163 E N 0.794 121.030 120.200 0.059 0.000 2.038 163 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 163 E C 2.251 178.879 176.600 0.047 0.000 1.000 163 E CA 1.802 58.247 56.400 0.075 0.000 0.803 163 E CB -0.150 29.632 29.700 0.136 0.000 0.750 163 E HN 0.366 nan 8.360 nan 0.000 0.448 164 S N 0.994 116.701 115.700 0.013 0.000 2.465 164 S HA -0.106 4.364 4.470 -0.000 0.000 0.241 164 S C 1.395 175.951 174.600 -0.073 0.000 1.000 164 S CA 0.630 58.807 58.200 -0.038 0.000 0.964 164 S CB -0.153 62.926 63.200 -0.201 0.000 0.763 164 S HN 0.249 nan 8.310 nan 0.000 0.512 165 N N 0.630 119.283 118.700 -0.077 0.000 2.392 165 N HA 0.190 4.930 4.740 -0.000 0.000 0.177 165 N C 0.135 175.629 175.510 -0.026 0.000 1.066 165 N CA 0.205 53.209 53.050 -0.076 0.000 0.895 165 N CB 0.182 38.611 38.487 -0.097 0.000 0.988 165 N HN 0.398 nan 8.380 nan 0.000 0.457 166 I N 3.007 123.577 120.570 -0.001 0.000 2.452 166 I HA -0.021 4.149 4.170 -0.000 0.000 0.287 166 I C 0.990 177.116 176.117 0.016 0.000 1.079 166 I CA -0.188 61.122 61.300 0.017 0.000 1.387 166 I CB 0.456 38.475 38.000 0.032 0.000 1.404 166 I HN 0.104 nan 8.210 nan 0.000 0.522 167 E N 0.000 120.209 120.200 0.014 0.000 2.725 167 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 167 E CA 0.000 56.408 56.400 0.014 0.000 0.976 167 E CB 0.000 29.706 29.700 0.010 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440