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 1cfz_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRILVLGVGN ILLTDEAIGV RIVEALEQRY ILPDYVEILD GGTAGMELLG DATA SEQUENCE DMANRDHLII ADAIVSKKNA PGTMMILRDE EVPALFTNKI SPHQLGLADV DATA SEQUENCE LSALRFTGEF PKKLTLVGVI PESLEPHIGL TPTVEAMIEP ALEQVLAALR DATA SEQUENCE ESGVEAIPRS DS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.180 55.300 -0.201 0.000 0.988 1 M CB 0.000 32.374 32.600 -0.377 0.000 1.302 2 R N 5.574 126.095 120.500 0.036 0.000 2.409 2 R HA 0.747 5.084 4.340 -0.005 0.000 0.313 2 R C -1.359 175.012 176.300 0.117 0.000 0.953 2 R CA -0.599 55.558 56.100 0.095 0.000 0.849 2 R CB 1.458 31.791 30.300 0.055 0.000 1.171 2 R HN 0.696 nan 8.270 nan 0.000 0.458 3 I N 3.808 124.468 120.570 0.150 0.000 2.509 3 I HA 0.362 4.529 4.170 -0.005 0.000 0.293 3 I C -0.945 175.197 176.117 0.040 0.000 1.020 3 I CA -1.176 60.185 61.300 0.101 0.000 1.088 3 I CB 2.148 40.215 38.000 0.113 0.000 1.267 3 I HN 0.290 nan 8.210 nan 0.000 0.430 4 L N 7.563 128.791 121.223 0.008 0.000 2.381 4 L HA 0.565 4.901 4.340 -0.005 0.000 0.274 4 L C -1.032 175.812 176.870 -0.044 0.000 0.988 4 L CA -0.466 54.366 54.840 -0.012 0.000 0.824 4 L CB 1.892 43.950 42.059 -0.002 0.000 1.263 4 L HN 0.290 nan 8.230 nan 0.000 0.410 5 V N 6.591 126.475 119.914 -0.050 0.000 2.333 5 V HA 0.358 4.475 4.120 -0.005 0.000 0.274 5 V C 0.011 176.087 176.094 -0.029 0.000 1.028 5 V CA -0.404 61.862 62.300 -0.057 0.000 0.851 5 V CB 1.147 32.929 31.823 -0.068 0.000 1.000 5 V HN 0.618 nan 8.190 nan 0.000 0.456 6 L N 4.863 126.077 121.223 -0.015 0.000 2.276 6 L HA 0.694 5.031 4.340 -0.005 0.000 0.286 6 L C 0.680 177.556 176.870 0.011 0.000 1.024 6 L CA -0.232 54.609 54.840 0.001 0.000 0.826 6 L CB 1.179 43.248 42.059 0.017 0.000 1.211 6 L HN 0.751 nan 8.230 nan 0.000 0.422 7 G N 4.316 113.117 108.800 0.002 0.000 2.332 7 G HA2 0.533 4.489 3.960 -0.005 0.000 0.310 7 G HA3 0.533 4.489 3.960 -0.005 0.000 0.310 7 G C -0.601 174.298 174.900 -0.001 0.000 1.123 7 G CA -0.307 44.796 45.100 0.006 0.000 0.873 7 G HN 0.482 nan 8.290 nan 0.000 0.460 8 V N 0.489 120.410 119.914 0.012 0.000 3.074 8 V HA 1.073 5.190 4.120 -0.005 0.000 0.314 8 V C 0.595 176.639 176.094 -0.083 0.000 1.117 8 V CA -0.129 62.154 62.300 -0.028 0.000 1.014 8 V CB 1.223 33.078 31.823 0.055 0.000 1.057 8 V HN 2.025 nan 8.190 nan 0.000 0.438 9 G N 1.014 109.644 108.800 -0.283 0.000 2.315 9 G HA2 0.191 4.148 3.960 -0.005 0.000 0.296 9 G HA3 0.191 4.148 3.960 -0.005 0.000 0.296 9 G C -1.671 173.082 174.900 -0.244 0.000 1.289 9 G CA -0.149 44.785 45.100 -0.276 0.000 0.996 9 G HN 1.276 nan 8.290 nan 0.000 0.487 10 N N 0.224 118.836 118.700 -0.147 0.000 2.533 10 N HA 0.333 5.070 4.740 -0.005 0.000 0.289 10 N C 1.166 176.637 175.510 -0.066 0.000 1.103 10 N CA -0.782 52.202 53.050 -0.109 0.000 0.877 10 N CB 1.237 39.665 38.487 -0.098 0.000 1.419 10 N HN 0.340 nan 8.380 nan 0.000 0.517 11 I N 3.008 123.541 120.570 -0.063 0.000 2.567 11 I HA -0.162 4.005 4.170 -0.005 0.000 0.257 11 I C 1.795 177.878 176.117 -0.056 0.000 1.184 11 I CA 0.907 62.173 61.300 -0.056 0.000 1.451 11 I CB -0.387 37.579 38.000 -0.056 0.000 1.089 11 I HN 0.593 nan 8.210 nan 0.000 0.441 12 L N -0.318 120.877 121.223 -0.047 0.000 2.478 12 L HA -0.032 4.305 4.340 -0.005 0.000 0.223 12 L C 1.239 178.103 176.870 -0.011 0.000 1.140 12 L CA 0.490 55.309 54.840 -0.035 0.000 0.842 12 L CB -0.190 41.853 42.059 -0.026 0.000 0.953 12 L HN 0.119 nan 8.230 nan 0.000 0.452 13 L N -0.111 121.108 121.223 -0.007 0.000 3.047 13 L HA 0.215 4.552 4.340 -0.005 0.000 0.242 13 L C 0.731 177.623 176.870 0.036 0.000 1.315 13 L CA -0.304 54.548 54.840 0.020 0.000 1.042 13 L CB -0.322 41.744 42.059 0.012 0.000 1.420 13 L HN 0.225 nan 8.230 nan 0.000 0.517 14 T N -0.637 113.948 114.554 0.052 0.000 13.815 14 T HA -0.351 3.995 4.350 -0.005 0.000 0.419 14 T C 0.889 175.615 174.700 0.044 0.000 1.441 14 T CA 1.873 64.023 62.100 0.083 0.000 2.340 14 T CB -0.552 68.395 68.868 0.131 0.000 2.774 14 T HN 0.440 nan 8.240 nan 0.000 0.428 15 D N 1.473 121.902 120.400 0.047 0.000 2.371 15 D HA 0.092 4.729 4.640 -0.005 0.000 0.221 15 D C 1.872 178.191 176.300 0.032 0.000 0.986 15 D CA 0.846 54.868 54.000 0.037 0.000 0.899 15 D CB -0.310 40.514 40.800 0.039 0.000 0.902 15 D HN 0.554 nan 8.370 nan 0.000 0.530 16 E N 0.715 120.932 120.200 0.028 0.000 2.482 16 E HA 0.023 4.370 4.350 -0.005 0.000 0.196 16 E C 1.598 178.199 176.600 0.001 0.000 1.047 16 E CA 0.344 56.759 56.400 0.025 0.000 0.869 16 E CB -0.155 29.559 29.700 0.023 0.000 0.836 16 E HN 0.123 nan 8.360 nan 0.000 0.520 17 A N 0.134 122.951 122.820 -0.005 0.000 2.169 17 A HA 0.030 4.347 4.320 -0.005 0.000 0.212 17 A C 1.945 179.525 177.584 -0.006 0.000 1.153 17 A CA 0.514 52.539 52.037 -0.019 0.000 0.756 17 A CB -0.507 18.479 19.000 -0.024 0.000 0.813 17 A HN 0.359 nan 8.150 nan 0.000 0.471 18 I N 0.730 121.305 120.570 0.010 0.000 2.145 18 I HA -0.260 3.907 4.170 -0.005 0.000 0.244 18 I C 2.298 178.425 176.117 0.017 0.000 1.075 18 I CA 1.818 63.128 61.300 0.017 0.000 1.332 18 I CB -0.775 37.241 38.000 0.027 0.000 1.033 18 I HN 0.247 nan 8.210 nan 0.000 0.410 19 G N -0.711 108.103 108.800 0.022 0.000 2.418 19 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.217 19 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.217 19 G C 1.695 176.598 174.900 0.006 0.000 1.158 19 G CA 1.124 46.239 45.100 0.024 0.000 0.771 19 G HN 0.385 nan 8.290 nan 0.000 0.545 20 V N 1.113 121.022 119.914 -0.009 0.000 2.295 20 V HA -0.154 3.963 4.120 -0.005 0.000 0.246 20 V C 2.982 179.069 176.094 -0.011 0.000 1.049 20 V CA 1.801 64.091 62.300 -0.018 0.000 1.024 20 V CB -0.417 31.386 31.823 -0.033 0.000 0.648 20 V HN 0.269 nan 8.190 nan 0.000 0.447 21 R N -0.224 120.272 120.500 -0.008 0.000 2.096 21 R HA -0.046 4.291 4.340 -0.005 0.000 0.235 21 R C 2.161 178.464 176.300 0.006 0.000 1.127 21 R CA 1.440 57.538 56.100 -0.003 0.000 0.968 21 R CB -0.750 29.549 30.300 -0.002 0.000 0.861 21 R HN 0.469 nan 8.270 nan 0.000 0.440 22 I N 0.274 120.849 120.570 0.008 0.000 2.179 22 I HA -0.226 3.940 4.170 -0.005 0.000 0.242 22 I C 2.338 178.461 176.117 0.009 0.000 1.088 22 I CA 1.063 62.370 61.300 0.011 0.000 1.357 22 I CB -0.261 37.745 38.000 0.009 0.000 1.051 22 I HN -0.112 nan 8.210 nan 0.000 0.409 23 V N 0.577 120.493 119.914 0.003 0.000 2.626 23 V HA -0.223 3.894 4.120 -0.005 0.000 0.252 23 V C 2.259 178.356 176.094 0.005 0.000 1.067 23 V CA 1.681 63.980 62.300 -0.001 0.000 1.081 23 V CB -0.503 31.315 31.823 -0.007 0.000 0.686 23 V HN 0.421 nan 8.190 nan 0.000 0.468 24 E N 0.100 120.303 120.200 0.005 0.000 2.072 24 E HA -0.109 4.238 4.350 -0.005 0.000 0.190 24 E C 2.341 178.952 176.600 0.018 0.000 0.982 24 E CA 1.134 57.537 56.400 0.005 0.000 0.803 24 E CB -0.284 29.415 29.700 -0.002 0.000 0.755 24 E HN 0.587 nan 8.360 nan 0.000 0.453 25 A N 1.517 124.353 122.820 0.027 0.000 1.933 25 A HA -0.147 4.170 4.320 -0.005 0.000 0.218 25 A C 2.138 179.779 177.584 0.095 0.000 1.175 25 A CA 0.790 52.855 52.037 0.047 0.000 0.628 25 A CB -0.534 18.495 19.000 0.049 0.000 0.814 25 A HN 0.235 nan 8.150 nan 0.000 0.444 26 L N -0.561 120.719 121.223 0.096 0.000 2.017 26 L HA -0.193 4.144 4.340 -0.005 0.000 0.208 26 L C 2.543 179.501 176.870 0.148 0.000 1.073 26 L CA 2.479 57.407 54.840 0.147 0.000 0.745 26 L CB -0.466 41.615 42.059 0.037 0.000 0.894 26 L HN 0.672 nan 8.230 nan 0.000 0.432 27 E N -0.607 119.632 120.200 0.066 0.000 2.153 27 E HA -0.308 4.039 4.350 -0.005 0.000 0.194 27 E C 2.140 178.759 176.600 0.032 0.000 0.988 27 E CA 1.352 57.776 56.400 0.040 0.000 0.811 27 E CB -0.006 29.702 29.700 0.014 0.000 0.746 27 E HN 0.578 nan 8.360 nan 0.000 0.466 28 Q N 0.025 119.841 119.800 0.026 0.000 2.212 28 Q HA -0.092 4.245 4.340 -0.005 0.000 0.199 28 Q C 1.745 177.724 176.000 -0.036 0.000 0.950 28 Q CA 0.765 56.566 55.803 -0.004 0.000 0.863 28 Q CB 0.190 28.925 28.738 -0.005 0.000 0.944 28 Q HN 0.168 nan 8.270 nan 0.000 0.465 29 R N -1.369 119.108 120.500 -0.039 0.000 2.282 29 R HA 0.181 4.518 4.340 -0.005 0.000 0.195 29 R C -0.293 175.719 176.300 -0.480 0.000 0.909 29 R CA 0.109 56.069 56.100 -0.233 0.000 1.039 29 R CB 0.695 30.833 30.300 -0.270 0.000 1.015 29 R HN 0.122 nan 8.270 nan 0.000 0.513 30 Y N -0.285 120.000 120.300 -0.024 0.000 2.536 30 Y HA 0.450 4.997 4.550 -0.004 0.000 0.347 30 Y C -0.165 175.715 175.900 -0.033 0.000 1.000 30 Y CA -1.077 57.007 58.100 -0.027 0.000 1.051 30 Y CB 1.679 40.120 38.460 -0.031 0.000 1.259 30 Y HN -0.224 nan 8.280 nan 0.000 0.468 31 I N 3.769 124.407 120.570 0.114 0.000 2.336 31 I HA 0.400 4.566 4.170 -0.005 0.000 0.292 31 I C -0.904 175.237 176.117 0.040 0.000 0.991 31 I CA -0.265 61.062 61.300 0.046 0.000 1.227 31 I CB 0.854 38.864 38.000 0.017 0.000 1.366 31 I HN 0.311 nan 8.210 nan 0.000 0.466 32 L N 7.040 128.257 121.223 -0.009 0.000 2.323 32 L HA 0.618 4.954 4.340 -0.005 0.000 0.265 32 L C -2.176 174.617 176.870 -0.127 0.000 1.012 32 L CA -1.914 52.882 54.840 -0.072 0.000 0.820 32 L CB 1.455 43.458 42.059 -0.093 0.000 1.334 32 L HN 0.360 nan 8.230 nan 0.000 0.427 33 P HA 0.052 nan 4.420 nan 0.000 0.269 33 P C -0.297 176.823 177.300 -0.300 0.000 1.217 33 P CA -0.208 62.717 63.100 -0.292 0.000 0.783 33 P CB 0.660 32.010 31.700 -0.584 0.000 0.898 34 D N -0.491 119.815 120.400 -0.156 0.000 2.218 34 D HA -0.145 4.492 4.640 -0.005 0.000 0.204 34 D C 1.421 177.704 176.300 -0.028 0.000 0.976 34 D CA 1.168 55.133 54.000 -0.059 0.000 0.853 34 D CB -0.518 40.297 40.800 0.025 0.000 0.939 34 D HN 0.587 nan 8.370 nan 0.000 0.481 35 Y N -1.362 118.941 120.300 0.005 0.000 2.502 35 Y HA 0.302 4.848 4.550 -0.006 0.000 0.295 35 Y C 0.101 176.002 175.900 0.002 0.000 1.193 35 Y CA -0.334 57.769 58.100 0.005 0.000 1.295 35 Y CB -0.438 38.026 38.460 0.007 0.000 1.059 35 Y HN -0.316 nan 8.280 nan 0.000 0.514 36 V N 3.007 122.785 119.914 -0.227 0.000 2.334 36 V HA 0.162 4.279 4.120 -0.005 0.000 0.267 36 V C -0.228 175.825 176.094 -0.069 0.000 1.040 36 V CA -0.901 61.313 62.300 -0.144 0.000 0.866 36 V CB 0.708 32.400 31.823 -0.218 0.000 1.019 36 V HN 0.292 nan 8.190 nan 0.000 0.468 37 E N 4.882 125.069 120.200 -0.022 0.000 2.231 37 E HA 0.580 4.927 4.350 -0.005 0.000 0.277 37 E C -0.861 175.723 176.600 -0.026 0.000 0.999 37 E CA -0.553 55.836 56.400 -0.017 0.000 0.827 37 E CB 2.288 31.989 29.700 0.001 0.000 1.101 37 E HN 0.542 nan 8.360 nan 0.000 0.393 38 I N 3.565 124.120 120.570 -0.024 0.000 2.362 38 I HA 0.324 4.491 4.170 -0.005 0.000 0.289 38 I C -1.014 175.094 176.117 -0.016 0.000 0.994 38 I CA -0.860 60.426 61.300 -0.023 0.000 1.158 38 I CB 1.106 39.093 38.000 -0.022 0.000 1.315 38 I HN 0.245 nan 8.210 nan 0.000 0.451 39 L N 6.460 127.674 121.223 -0.015 0.000 2.436 39 L HA 0.470 4.807 4.340 -0.005 0.000 0.268 39 L C -0.849 176.012 176.870 -0.014 0.000 0.974 39 L CA -0.267 54.565 54.840 -0.013 0.000 0.826 39 L CB 1.889 43.943 42.059 -0.009 0.000 1.291 39 L HN 0.434 nan 8.230 nan 0.000 0.406 40 D N 3.105 123.494 120.400 -0.017 0.000 2.374 40 D HA 0.310 4.947 4.640 -0.005 0.000 0.240 40 D C 0.879 177.163 176.300 -0.027 0.000 1.229 40 D CA 0.301 54.288 54.000 -0.023 0.000 0.895 40 D CB 1.529 42.314 40.800 -0.025 0.000 1.046 40 D HN 0.752 nan 8.370 nan 0.000 0.498 41 G N 2.548 111.331 108.800 -0.029 0.000 3.042 41 G HA2 0.336 4.293 3.960 -0.005 0.000 0.212 41 G HA3 0.336 4.293 3.960 -0.005 0.000 0.212 41 G C 1.027 175.892 174.900 -0.057 0.000 1.166 41 G CA 0.342 45.423 45.100 -0.032 0.000 0.767 41 G HN 0.851 nan 8.290 nan 0.000 0.546 42 G N 0.717 109.468 108.800 -0.081 0.000 2.652 42 G HA2 -0.349 3.607 3.960 -0.005 0.000 0.318 42 G HA3 -0.349 3.607 3.960 -0.005 0.000 0.318 42 G C 1.218 175.990 174.900 -0.214 0.000 1.295 42 G CA 1.916 46.938 45.100 -0.129 0.000 0.999 42 G HN 1.180 nan 8.290 nan 0.000 0.548 43 T N -1.079 113.355 114.554 -0.199 0.000 3.186 43 T HA 0.695 5.042 4.350 -0.005 0.000 0.257 43 T C 0.933 175.598 174.700 -0.058 0.000 1.029 43 T CA 1.172 63.135 62.100 -0.228 0.000 0.916 43 T CB 0.158 68.903 68.868 -0.204 0.000 1.041 43 T HN 1.847 nan 8.240 nan 0.000 0.562 44 A N 0.385 123.178 122.820 -0.045 0.000 2.406 44 A HA 0.725 5.041 4.320 -0.005 0.000 0.243 44 A C 1.128 178.713 177.584 0.002 0.000 1.082 44 A CA 0.043 52.070 52.037 -0.017 0.000 0.786 44 A CB -0.019 18.969 19.000 -0.020 0.000 1.029 44 A HN 0.519 nan 8.150 nan 0.000 0.495 45 G N -1.034 107.765 108.800 -0.003 0.000 2.851 45 G HA2 0.329 4.286 3.960 -0.005 0.000 0.208 45 G HA3 0.329 4.286 3.960 -0.005 0.000 0.208 45 G C 0.941 175.838 174.900 -0.005 0.000 1.894 45 G CA 0.530 45.627 45.100 -0.006 0.000 0.732 45 G HN 0.578 nan 8.290 nan 0.000 0.802 46 M N 1.977 121.575 119.600 -0.004 0.000 2.446 46 M HA 0.028 4.504 4.480 -0.005 0.000 0.263 46 M C 2.245 178.546 176.300 0.002 0.000 1.066 46 M CA 1.222 56.522 55.300 0.000 0.000 1.087 46 M CB -0.241 32.358 32.600 -0.002 0.000 1.406 46 M HN 0.511 nan 8.290 nan 0.000 0.459 47 E N -0.999 119.200 120.200 -0.001 0.000 2.409 47 E HA -0.155 4.191 4.350 -0.005 0.000 0.198 47 E C 1.206 177.806 176.600 0.001 0.000 1.024 47 E CA 0.813 57.213 56.400 -0.001 0.000 0.861 47 E CB -0.415 29.283 29.700 -0.004 0.000 0.788 47 E HN 0.382 nan 8.360 nan 0.000 0.521 48 L N 0.575 121.799 121.223 0.001 0.000 2.567 48 L HA 0.099 4.436 4.340 -0.005 0.000 0.225 48 L C 2.004 178.879 176.870 0.008 0.000 1.119 48 L CA 0.133 54.974 54.840 0.002 0.000 0.871 48 L CB -0.819 41.240 42.059 -0.000 0.000 1.036 48 L HN 0.101 nan 8.230 nan 0.000 0.459 49 L N 0.441 121.671 121.223 0.012 0.000 2.034 49 L HA -0.198 4.139 4.340 -0.005 0.000 0.217 49 L C 2.267 179.150 176.870 0.022 0.000 1.077 49 L CA 2.385 57.237 54.840 0.020 0.000 0.769 49 L CB -1.105 40.969 42.059 0.024 0.000 0.890 49 L HN 0.307 nan 8.230 nan 0.000 0.435 50 G N -1.835 106.976 108.800 0.018 0.000 2.408 50 G HA2 -0.215 3.741 3.960 -0.005 0.000 0.217 50 G HA3 -0.215 3.741 3.960 -0.005 0.000 0.217 50 G C 1.285 176.194 174.900 0.016 0.000 1.150 50 G CA 0.707 45.818 45.100 0.019 0.000 0.776 50 G HN 0.444 nan 8.290 nan 0.000 0.542 51 D N 0.716 121.122 120.400 0.011 0.000 2.097 51 D HA -0.061 4.576 4.640 -0.005 0.000 0.197 51 D C 2.535 178.839 176.300 0.007 0.000 0.984 51 D CA 0.840 54.845 54.000 0.009 0.000 0.826 51 D CB -0.214 40.589 40.800 0.005 0.000 0.973 51 D HN 0.304 nan 8.370 nan 0.000 0.460 52 M N 0.654 120.256 119.600 0.004 0.000 2.557 52 M HA 0.029 4.506 4.480 -0.005 0.000 0.259 52 M C 0.943 177.236 176.300 -0.012 0.000 1.086 52 M CA 0.125 55.421 55.300 -0.007 0.000 1.096 52 M CB 0.145 32.740 32.600 -0.009 0.000 1.424 52 M HN -0.153 nan 8.290 nan 0.000 0.488 53 A N 0.809 123.633 122.820 0.006 0.000 2.351 53 A HA 0.287 4.604 4.320 -0.005 0.000 0.257 53 A C 0.306 177.900 177.584 0.016 0.000 1.087 53 A CA -0.325 51.722 52.037 0.016 0.000 0.798 53 A CB -0.178 18.841 19.000 0.032 0.000 1.033 53 A HN 0.659 nan 8.150 nan 0.000 0.488 54 N N -0.358 118.356 118.700 0.022 0.000 2.714 54 N HA -0.134 4.603 4.740 -0.005 0.000 0.253 54 N C -0.762 174.762 175.510 0.022 0.000 1.024 54 N CA 0.580 53.645 53.050 0.025 0.000 0.726 54 N CB -0.715 37.788 38.487 0.025 0.000 0.908 54 N HN 0.554 nan 8.380 nan 0.000 0.542 55 R N 0.350 120.860 120.500 0.016 0.000 2.514 55 R HA 0.236 4.573 4.340 -0.005 0.000 0.301 55 R C 0.510 176.832 176.300 0.037 0.000 0.962 55 R CA -0.653 55.464 56.100 0.028 0.000 0.882 55 R CB 0.978 31.290 30.300 0.021 0.000 1.143 55 R HN 0.142 nan 8.270 nan 0.000 0.452 56 D N 0.254 120.688 120.400 0.057 0.000 2.149 56 D HA -0.078 4.559 4.640 -0.005 0.000 0.201 56 D C -0.022 176.337 176.300 0.097 0.000 0.972 56 D CA 1.445 55.479 54.000 0.057 0.000 0.835 56 D CB 0.484 41.316 40.800 0.053 0.000 0.966 56 D HN 0.482 nan 8.370 nan 0.000 0.476 57 H N -0.751 118.325 119.070 0.010 0.000 2.877 57 H HA 0.369 4.923 4.556 -0.004 0.000 0.347 57 H C -1.672 173.650 175.328 -0.010 0.000 1.042 57 H CA -0.902 55.147 56.048 0.002 0.000 1.276 57 H CB 1.720 31.491 29.762 0.014 0.000 1.681 57 H HN -0.116 nan 8.280 nan 0.000 0.521 58 L N 6.694 128.061 121.223 0.239 0.000 2.333 58 L HA 0.526 4.863 4.340 -0.005 0.000 0.280 58 L C -1.617 175.269 176.870 0.026 0.000 1.004 58 L CA -0.372 54.502 54.840 0.056 0.000 0.820 58 L CB 1.041 43.099 42.059 -0.003 0.000 1.247 58 L HN 0.585 nan 8.230 nan 0.000 0.416 59 I N 6.527 127.049 120.570 -0.081 0.000 2.410 59 I HA 0.435 4.602 4.170 -0.005 0.000 0.286 59 I C -0.670 175.430 176.117 -0.028 0.000 1.009 59 I CA -0.272 60.964 61.300 -0.107 0.000 1.111 59 I CB 1.534 39.392 38.000 -0.238 0.000 1.262 59 I HN 0.516 nan 8.210 nan 0.000 0.443 60 I N 5.504 126.088 120.570 0.023 0.000 2.441 60 I HA 0.666 4.833 4.170 -0.005 0.000 0.295 60 I C 0.118 176.277 176.117 0.071 0.000 0.994 60 I CA -0.547 60.797 61.300 0.073 0.000 1.144 60 I CB 1.919 40.024 38.000 0.175 0.000 1.314 60 I HN 0.566 nan 8.210 nan 0.000 0.445 61 A N 4.234 127.093 122.820 0.065 0.000 2.330 61 A HA 0.800 5.117 4.320 -0.005 0.000 0.327 61 A C -1.053 176.589 177.584 0.097 0.000 1.155 61 A CA -0.235 51.840 52.037 0.064 0.000 0.803 61 A CB 1.358 20.377 19.000 0.031 0.000 1.208 61 A HN 0.710 nan 8.150 nan 0.000 0.477 62 D N -0.336 120.131 120.400 0.111 0.000 2.710 62 D HA 0.546 5.183 4.640 -0.005 0.000 0.276 62 D C -0.589 175.783 176.300 0.119 0.000 1.267 62 D CA 0.332 54.414 54.000 0.137 0.000 0.772 62 D CB 1.603 42.536 40.800 0.223 0.000 1.299 62 D HN 0.811 nan 8.370 nan 0.000 0.421 63 A N 1.281 124.173 122.820 0.120 0.000 2.401 63 A HA 0.583 4.900 4.320 -0.005 0.000 0.259 63 A C 0.080 177.729 177.584 0.109 0.000 1.103 63 A CA -0.242 51.853 52.037 0.096 0.000 0.789 63 A CB 0.062 19.111 19.000 0.082 0.000 1.035 63 A HN 0.468 nan 8.150 nan 0.000 0.491 64 I N 3.612 124.232 120.570 0.083 0.000 2.297 64 I HA 0.193 4.360 4.170 -0.005 0.000 0.291 64 I C 0.839 176.993 176.117 0.061 0.000 1.033 64 I CA -0.217 61.130 61.300 0.077 0.000 1.253 64 I CB 1.562 39.596 38.000 0.057 0.000 1.396 64 I HN 0.583 nan 8.210 nan 0.000 0.476 65 V N 1.550 121.502 119.914 0.063 0.000 3.528 65 V HA 0.138 4.255 4.120 -0.005 0.000 0.294 65 V C 1.078 177.195 176.094 0.039 0.000 1.404 65 V CA 0.413 62.742 62.300 0.049 0.000 1.065 65 V CB 0.258 32.112 31.823 0.051 0.000 0.904 65 V HN 0.752 nan 8.190 nan 0.000 0.435 66 S N -0.789 114.935 115.700 0.040 0.000 2.601 66 S HA 0.470 4.937 4.470 -0.005 0.000 0.244 66 S C 0.170 174.785 174.600 0.024 0.000 1.001 66 S CA -0.491 57.727 58.200 0.031 0.000 0.984 66 S CB -0.209 63.013 63.200 0.036 0.000 0.842 66 S HN 0.575 nan 8.310 nan 0.000 0.474 67 K N 0.933 121.347 120.400 0.023 0.000 2.427 67 K HA 0.395 4.712 4.320 -0.005 0.000 0.252 67 K C -1.322 175.287 176.600 0.016 0.000 0.931 67 K CA -0.712 55.585 56.287 0.017 0.000 0.793 67 K CB 1.642 34.151 32.500 0.015 0.000 1.211 67 K HN -0.144 nan 8.250 nan 0.000 0.426 68 K N 2.275 122.683 120.400 0.012 0.000 2.307 68 K HA 0.212 4.529 4.320 -0.005 0.000 0.240 68 K C -0.952 175.654 176.600 0.010 0.000 1.214 68 K CA -0.073 56.221 56.287 0.011 0.000 1.149 68 K CB -0.354 32.151 32.500 0.009 0.000 1.668 68 K HN 0.400 nan 8.250 nan 0.000 0.314 69 N N -0.415 118.292 118.700 0.012 0.000 2.380 69 N HA 0.569 5.305 4.740 -0.005 0.000 0.290 69 N C -1.171 174.346 175.510 0.012 0.000 1.236 69 N CA -0.838 52.218 53.050 0.011 0.000 0.780 69 N CB 1.422 39.915 38.487 0.011 0.000 1.438 69 N HN 0.248 nan 8.380 nan 0.000 0.491 70 A N 0.882 123.708 122.820 0.011 0.000 2.407 70 A HA 0.394 4.711 4.320 -0.005 0.000 0.248 70 A C -2.224 175.368 177.584 0.014 0.000 1.082 70 A CA -0.820 51.224 52.037 0.011 0.000 0.785 70 A CB -0.417 18.589 19.000 0.010 0.000 1.020 70 A HN 0.455 nan 8.150 nan 0.000 0.489 71 P HA 0.194 nan 4.420 nan 0.000 0.264 71 P C 1.101 178.411 177.300 0.017 0.000 1.179 71 P CA 1.983 65.093 63.100 0.017 0.000 0.763 71 P CB 0.512 32.222 31.700 0.016 0.000 0.806 72 G N 1.277 110.089 108.800 0.019 0.000 2.225 72 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.254 72 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.254 72 G C 0.340 175.250 174.900 0.017 0.000 0.988 72 G CA 0.196 45.307 45.100 0.018 0.000 0.625 72 G HN 0.621 nan 8.290 nan 0.000 0.527 73 T N 1.698 116.261 114.554 0.016 0.000 2.916 73 T HA 0.454 4.800 4.350 -0.005 0.000 0.303 73 T C 0.431 175.141 174.700 0.016 0.000 1.025 73 T CA 0.741 62.849 62.100 0.014 0.000 1.142 73 T CB 1.266 70.142 68.868 0.013 0.000 0.947 73 T HN 0.458 nan 8.240 nan 0.000 0.544 74 M N 4.426 124.035 119.600 0.014 0.000 2.268 74 M HA 0.556 5.033 4.480 -0.005 0.000 0.344 74 M C -1.219 175.087 176.300 0.011 0.000 1.106 74 M CA -0.507 54.801 55.300 0.014 0.000 1.010 74 M CB 0.684 33.292 32.600 0.012 0.000 1.649 74 M HN 0.556 nan 8.290 nan 0.000 0.443 75 M N 5.205 124.811 119.600 0.011 0.000 2.464 75 M HA 0.514 4.991 4.480 -0.005 0.000 0.308 75 M C -1.490 174.812 176.300 0.002 0.000 1.127 75 M CA -0.708 54.595 55.300 0.005 0.000 0.913 75 M CB 2.407 35.008 32.600 0.003 0.000 1.689 75 M HN 0.568 nan 8.290 nan 0.000 0.445 76 I N 3.523 124.092 120.570 -0.002 0.000 2.418 76 I HA 0.502 4.669 4.170 -0.005 0.000 0.287 76 I C -1.231 174.879 176.117 -0.011 0.000 1.008 76 I CA -0.183 61.115 61.300 -0.003 0.000 1.104 76 I CB 1.644 39.647 38.000 0.004 0.000 1.264 76 I HN 0.465 nan 8.210 nan 0.000 0.438 77 L N 6.744 127.953 121.223 -0.024 0.000 2.381 77 L HA 0.669 5.006 4.340 -0.005 0.000 0.268 77 L C -0.259 176.592 176.870 -0.032 0.000 0.997 77 L CA -0.468 54.349 54.840 -0.039 0.000 0.818 77 L CB 1.903 43.916 42.059 -0.077 0.000 1.310 77 L HN 0.451 nan 8.230 nan 0.000 0.416 78 R N 1.103 121.591 120.500 -0.021 0.000 2.803 78 R HA 0.553 4.889 4.340 -0.005 0.000 0.276 78 R C -0.618 175.684 176.300 0.003 0.000 0.978 78 R CA -0.888 55.211 56.100 -0.002 0.000 0.939 78 R CB 1.617 31.920 30.300 0.004 0.000 1.179 78 R HN 0.724 nan 8.270 nan 0.000 0.472 79 D N 1.017 121.435 120.400 0.030 0.000 3.910 79 D HA -0.283 4.354 4.640 -0.005 0.000 0.153 79 D C 1.046 177.400 176.300 0.091 0.000 0.802 79 D CA 1.508 55.558 54.000 0.082 0.000 1.009 79 D CB -0.289 40.549 40.800 0.064 0.000 0.453 79 D HN 0.615 nan 8.370 nan 0.000 0.422 80 E N 1.315 121.552 120.200 0.062 0.000 2.265 80 E HA -0.146 4.201 4.350 -0.005 0.000 0.196 80 E C 1.990 178.591 176.600 0.003 0.000 0.996 80 E CA 1.076 57.497 56.400 0.035 0.000 0.832 80 E CB -0.317 29.381 29.700 -0.003 0.000 0.756 80 E HN 0.558 nan 8.360 nan 0.000 0.491 81 E N 0.402 120.590 120.200 -0.019 0.000 2.268 81 E HA -0.118 4.229 4.350 -0.005 0.000 0.195 81 E C 2.165 178.698 176.600 -0.112 0.000 0.995 81 E CA 1.000 57.369 56.400 -0.052 0.000 0.836 81 E CB -0.069 29.601 29.700 -0.051 0.000 0.763 81 E HN 0.183 nan 8.360 nan 0.000 0.491 82 V N 0.421 120.252 119.914 -0.139 0.000 2.446 82 V HA -0.024 4.093 4.120 -0.005 0.000 0.244 82 V C -1.048 174.816 176.094 -0.383 0.000 1.039 82 V CA 0.957 63.043 62.300 -0.356 0.000 1.045 82 V CB -0.876 30.692 31.823 -0.426 0.000 0.681 82 V HN 0.060 nan 8.190 nan 0.000 0.459 83 P HA -0.156 nan 4.420 nan 0.000 0.214 83 P C 1.994 179.307 177.300 0.022 0.000 1.163 83 P CA 2.799 65.928 63.100 0.049 0.000 0.889 83 P CB -0.430 31.349 31.700 0.131 0.000 0.790 84 A N -0.588 122.225 122.820 -0.012 0.000 1.873 84 A HA -0.228 4.089 4.320 -0.005 0.000 0.218 84 A C 2.265 179.839 177.584 -0.016 0.000 1.193 84 A CA 2.039 54.072 52.037 -0.008 0.000 0.629 84 A CB -1.793 17.196 19.000 -0.019 0.000 0.826 84 A HN 0.208 nan 8.150 nan 0.000 0.447 85 L N -1.838 119.334 121.223 -0.084 0.000 2.042 85 L HA -0.117 4.220 4.340 -0.005 0.000 0.210 85 L C 2.090 178.989 176.870 0.048 0.000 1.076 85 L CA 1.869 56.667 54.840 -0.070 0.000 0.749 85 L CB -0.406 41.550 42.059 -0.171 0.000 0.893 85 L HN 0.327 nan 8.230 nan 0.000 0.432 86 F N -0.514 119.428 119.950 -0.012 0.000 2.502 86 F HA 0.009 4.535 4.527 -0.001 0.000 0.298 86 F C 1.420 177.200 175.800 -0.034 0.000 1.111 86 F CA 0.254 58.231 58.000 -0.038 0.000 1.445 86 F CB -1.510 37.468 39.000 -0.038 0.000 1.081 86 F HN -0.042 nan 8.300 nan 0.000 0.558 87 T N 2.728 117.375 114.554 0.156 0.000 3.455 87 T HA 0.218 4.565 4.350 -0.005 0.000 0.286 87 T C -0.011 174.723 174.700 0.057 0.000 1.157 87 T CA -0.278 61.873 62.100 0.085 0.000 1.090 87 T CB -1.155 67.751 68.868 0.063 0.000 1.112 87 T HN 0.360 nan 8.240 nan 0.000 0.779 88 N N 0.025 118.754 118.700 0.048 0.000 2.902 88 N HA 0.482 5.219 4.740 -0.005 0.000 0.268 88 N C -0.392 175.129 175.510 0.018 0.000 1.450 88 N CA -1.220 51.849 53.050 0.032 0.000 0.819 88 N CB 1.435 39.945 38.487 0.039 0.000 1.540 88 N HN -0.013 nan 8.380 nan 0.000 0.545 89 K N -0.304 120.105 120.400 0.014 0.000 2.478 89 K HA 0.440 4.757 4.320 -0.005 0.000 0.205 89 K C 0.271 176.876 176.600 0.009 0.000 1.033 89 K CA -0.017 56.275 56.287 0.009 0.000 1.091 89 K CB 0.185 32.690 32.500 0.009 0.000 0.844 89 K HN 0.493 nan 8.250 nan 0.000 0.507 90 I N -0.447 120.130 120.570 0.012 0.000 2.731 90 I HA -0.027 4.140 4.170 -0.005 0.000 0.260 90 I C 0.818 176.943 176.117 0.013 0.000 1.138 90 I CA 0.512 61.821 61.300 0.015 0.000 1.461 90 I CB 0.639 38.651 38.000 0.021 0.000 1.128 90 I HN -0.093 nan 8.210 nan 0.000 0.438 91 S N 0.934 116.633 115.700 -0.001 0.000 2.669 91 S HA 0.344 4.811 4.470 -0.005 0.000 0.315 91 S C -1.895 172.672 174.600 -0.056 0.000 1.106 91 S CA -1.631 56.559 58.200 -0.016 0.000 1.107 91 S CB 1.092 64.270 63.200 -0.035 0.000 0.990 91 S HN -0.171 nan 8.310 nan 0.000 0.471 92 P HA -0.150 nan 4.420 nan 0.000 0.215 92 P C 1.146 178.424 177.300 -0.037 0.000 1.153 92 P CA 1.478 64.569 63.100 -0.015 0.000 0.853 92 P CB -0.126 31.584 31.700 0.017 0.000 0.788 93 H N -0.718 118.310 119.070 -0.069 0.000 2.457 93 H HA -0.044 4.509 4.556 -0.004 0.000 0.294 93 H C 1.817 177.031 175.328 -0.190 0.000 1.064 93 H CA 1.371 57.354 56.048 -0.109 0.000 1.330 93 H CB -0.982 28.721 29.762 -0.098 0.000 1.395 93 H HN 0.152 nan 8.280 nan 0.000 0.541 94 Q N -0.279 119.015 119.800 -0.844 0.000 2.119 94 Q HA -0.064 4.273 4.340 -0.005 0.000 0.201 94 Q C 2.173 177.933 176.000 -0.400 0.000 0.972 94 Q CA 1.177 56.494 55.803 -0.810 0.000 0.847 94 Q CB -0.032 28.400 28.738 -0.509 0.000 0.903 94 Q HN 0.451 nan 8.270 nan 0.000 0.433 95 L N 0.377 121.484 121.223 -0.194 0.000 2.093 95 L HA -0.026 4.311 4.340 -0.005 0.000 0.208 95 L C 2.075 178.904 176.870 -0.069 0.000 1.085 95 L CA 1.953 56.749 54.840 -0.072 0.000 0.755 95 L CB -0.845 41.193 42.059 -0.035 0.000 0.904 95 L HN 0.155 nan 8.230 nan 0.000 0.435 96 G N -0.636 108.108 108.800 -0.092 0.000 2.422 96 G HA2 -0.232 3.724 3.960 -0.005 0.000 0.218 96 G HA3 -0.232 3.724 3.960 -0.005 0.000 0.218 96 G C 1.476 176.335 174.900 -0.070 0.000 1.146 96 G CA 0.813 45.878 45.100 -0.058 0.000 0.769 96 G HN 0.325 nan 8.290 nan 0.000 0.547 97 L N 1.181 122.306 121.223 -0.164 0.000 2.093 97 L HA 0.177 4.514 4.340 -0.005 0.000 0.208 97 L C 3.183 180.062 176.870 0.015 0.000 1.085 97 L CA 1.407 56.152 54.840 -0.157 0.000 0.755 97 L CB -1.051 40.699 42.059 -0.514 0.000 0.904 97 L HN 0.292 nan 8.230 nan 0.000 0.435 98 A N -0.822 122.032 122.820 0.057 0.000 1.933 98 A HA -0.192 4.125 4.320 -0.005 0.000 0.218 98 A C 1.963 179.609 177.584 0.103 0.000 1.175 98 A CA 1.716 53.851 52.037 0.162 0.000 0.628 98 A CB -0.482 18.611 19.000 0.156 0.000 0.814 98 A HN 0.403 nan 8.150 nan 0.000 0.444 99 D N -0.215 120.215 120.400 0.049 0.000 2.144 99 D HA -0.088 4.549 4.640 -0.005 0.000 0.200 99 D C 2.062 178.392 176.300 0.050 0.000 0.978 99 D CA 1.311 55.333 54.000 0.037 0.000 0.833 99 D CB -0.421 40.383 40.800 0.008 0.000 0.961 99 D HN 0.228 nan 8.370 nan 0.000 0.470 100 V N 1.218 121.160 119.914 0.047 0.000 2.343 100 V HA -0.211 3.906 4.120 -0.005 0.000 0.247 100 V C 2.645 178.800 176.094 0.102 0.000 1.051 100 V CA 1.127 63.460 62.300 0.055 0.000 1.036 100 V CB -0.448 31.396 31.823 0.034 0.000 0.654 100 V HN 0.195 nan 8.190 nan 0.000 0.451 101 L N -0.354 120.954 121.223 0.142 0.000 2.083 101 L HA -0.148 4.189 4.340 -0.005 0.000 0.209 101 L C 2.605 179.664 176.870 0.316 0.000 1.083 101 L CA 1.530 56.512 54.840 0.236 0.000 0.752 101 L CB -0.562 41.669 42.059 0.288 0.000 0.899 101 L HN 0.307 nan 8.230 nan 0.000 0.433 102 S N -0.096 115.728 115.700 0.206 0.000 2.368 102 S HA -0.148 4.319 4.470 -0.005 0.000 0.224 102 S C 2.233 176.934 174.600 0.168 0.000 1.029 102 S CA 1.106 59.403 58.200 0.162 0.000 0.988 102 S CB -0.277 62.976 63.200 0.089 0.000 0.838 102 S HN 0.497 nan 8.310 nan 0.000 0.462 103 A N 1.731 124.625 122.820 0.123 0.000 1.883 103 A HA -0.099 4.217 4.320 -0.005 0.000 0.217 103 A C 2.019 179.736 177.584 0.222 0.000 1.186 103 A CA 1.359 53.467 52.037 0.118 0.000 0.624 103 A CB -0.797 18.239 19.000 0.060 0.000 0.822 103 A HN 0.375 nan 8.150 nan 0.000 0.444 104 L N -0.433 120.921 121.223 0.218 0.000 2.079 104 L HA -0.120 4.217 4.340 -0.005 0.000 0.210 104 L C 2.511 179.565 176.870 0.307 0.000 1.081 104 L CA 2.188 57.172 54.840 0.240 0.000 0.752 104 L CB -1.091 41.094 42.059 0.209 0.000 0.896 104 L HN 0.557 nan 8.230 nan 0.000 0.433 105 R N -1.377 119.334 120.500 0.352 0.000 2.075 105 R HA -0.215 4.122 4.340 -0.005 0.000 0.232 105 R C 2.409 178.802 176.300 0.155 0.000 1.126 105 R CA 1.320 57.534 56.100 0.191 0.000 0.963 105 R CB -0.463 29.851 30.300 0.023 0.000 0.858 105 R HN 0.246 nan 8.270 nan 0.000 0.435 106 F N 1.013 120.993 119.950 0.050 0.000 2.126 106 F HA -0.186 4.338 4.527 -0.006 0.000 0.299 106 F C 2.012 177.833 175.800 0.035 0.000 1.096 106 F CA 1.989 60.007 58.000 0.030 0.000 1.255 106 F CB -0.245 38.774 39.000 0.032 0.000 0.997 106 F HN 0.131 nan 8.300 nan 0.000 0.479 107 T N -2.201 112.461 114.554 0.180 0.000 3.188 107 T HA 0.317 4.664 4.350 -0.005 0.000 0.250 107 T C 1.302 176.021 174.700 0.032 0.000 1.077 107 T CA 0.323 62.463 62.100 0.067 0.000 0.967 107 T CB -0.586 68.376 68.868 0.156 0.000 1.006 107 T HN 0.694 nan 8.240 nan 0.000 0.552 108 G N 1.250 110.072 108.800 0.036 0.000 2.249 108 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.273 108 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.273 108 G C 0.097 175.048 174.900 0.084 0.000 1.036 108 G CA 0.359 45.484 45.100 0.043 0.000 0.824 108 G HN 0.627 nan 8.290 nan 0.000 0.504 109 E N -1.305 118.974 120.200 0.131 0.000 2.887 109 E HA 0.295 4.642 4.350 -0.005 0.000 0.206 109 E C 0.215 176.901 176.600 0.143 0.000 0.983 109 E CA -0.811 55.657 56.400 0.114 0.000 1.141 109 E CB 0.378 30.127 29.700 0.083 0.000 1.061 109 E HN 0.423 nan 8.360 nan 0.000 0.468 110 F N 3.162 123.135 119.950 0.038 0.000 2.529 110 F HA 0.152 4.676 4.527 -0.005 0.000 0.365 110 F C -1.746 174.075 175.800 0.036 0.000 1.102 110 F CA -2.072 55.953 58.000 0.042 0.000 1.271 110 F CB 0.581 39.603 39.000 0.037 0.000 1.120 110 F HN -0.031 nan 8.300 nan 0.000 0.579 111 P HA -0.081 nan 4.420 nan 0.000 0.264 111 P C 0.026 177.329 177.300 0.005 0.000 1.183 111 P CA 0.041 63.045 63.100 -0.160 0.000 0.763 111 P CB 0.770 32.318 31.700 -0.253 0.000 0.807 112 K N 2.730 123.150 120.400 0.034 0.000 2.097 112 K HA -0.109 4.207 4.320 -0.005 0.000 0.206 112 K C 0.538 177.145 176.600 0.011 0.000 1.049 112 K CA 1.269 57.584 56.287 0.047 0.000 0.933 112 K CB 0.149 32.660 32.500 0.017 0.000 0.717 112 K HN 0.365 nan 8.250 nan 0.000 0.442 113 K N 0.361 120.733 120.400 -0.047 0.000 2.422 113 K HA 0.314 4.631 4.320 -0.005 0.000 0.251 113 K C -1.980 174.604 176.600 -0.026 0.000 0.933 113 K CA -0.845 55.359 56.287 -0.139 0.000 0.798 113 K CB 1.419 33.656 32.500 -0.439 0.000 1.238 113 K HN -0.012 nan 8.250 nan 0.000 0.428 114 L N 2.061 123.293 121.223 0.015 0.000 2.410 114 L HA 0.572 4.909 4.340 -0.005 0.000 0.270 114 L C -1.584 175.353 176.870 0.112 0.000 0.983 114 L CA 0.139 55.025 54.840 0.076 0.000 0.822 114 L CB 2.343 44.399 42.059 -0.006 0.000 1.285 114 L HN 0.657 nan 8.230 nan 0.000 0.409 115 T N 5.443 120.091 114.554 0.157 0.000 2.879 115 T HA 0.564 4.911 4.350 -0.005 0.000 0.290 115 T C -1.285 173.438 174.700 0.038 0.000 0.993 115 T CA -0.280 61.889 62.100 0.115 0.000 0.975 115 T CB 1.428 70.419 68.868 0.204 0.000 0.981 115 T HN 0.567 nan 8.240 nan 0.000 0.439 116 L N 4.816 126.040 121.223 0.001 0.000 2.296 116 L HA 0.817 5.154 4.340 -0.005 0.000 0.286 116 L C -0.494 176.381 176.870 0.007 0.000 1.023 116 L CA -0.740 54.099 54.840 -0.002 0.000 0.812 116 L CB 1.320 43.332 42.059 -0.078 0.000 1.223 116 L HN 0.494 nan 8.230 nan 0.000 0.421 117 V N 4.806 124.733 119.914 0.021 0.000 2.328 117 V HA 0.942 5.059 4.120 -0.005 0.000 0.278 117 V C 0.061 176.176 176.094 0.034 0.000 1.021 117 V CA 0.416 62.727 62.300 0.017 0.000 0.838 117 V CB 0.606 32.433 31.823 0.005 0.000 0.999 117 V HN 0.951 nan 8.190 nan 0.000 0.447 118 G N 4.200 113.019 108.800 0.031 0.000 2.448 118 G HA2 0.669 4.626 3.960 -0.005 0.000 0.324 118 G HA3 0.669 4.626 3.960 -0.005 0.000 0.324 118 G C -1.091 173.830 174.900 0.036 0.000 1.203 118 G CA -0.366 44.761 45.100 0.045 0.000 0.954 118 G HN 1.667 nan 8.290 nan 0.000 0.480 119 V N 2.914 122.854 119.914 0.043 0.000 2.638 119 V HA 0.703 4.820 4.120 -0.005 0.000 0.306 119 V C -0.486 175.631 176.094 0.039 0.000 1.052 119 V CA -1.126 61.195 62.300 0.035 0.000 0.885 119 V CB 1.421 33.261 31.823 0.029 0.000 0.999 119 V HN 0.960 nan 8.190 nan 0.000 0.424 120 I N 8.941 129.530 120.570 0.032 0.000 2.396 120 I HA 0.607 4.774 4.170 -0.005 0.000 0.289 120 I C -2.232 173.903 176.117 0.031 0.000 1.056 120 I CA -1.483 59.837 61.300 0.033 0.000 1.365 120 I CB 1.290 39.306 38.000 0.027 0.000 1.407 120 I HN 0.585 nan 8.210 nan 0.000 0.509 121 P HA 0.081 nan 4.420 nan 0.000 0.274 121 P C -0.298 177.018 177.300 0.028 0.000 1.237 121 P CA -0.047 63.073 63.100 0.033 0.000 0.793 121 P CB 1.165 32.888 31.700 0.038 0.000 0.977 122 E N 0.859 121.075 120.200 0.027 0.000 2.079 122 E HA 0.012 4.358 4.350 -0.005 0.000 0.191 122 E C 0.227 176.840 176.600 0.022 0.000 0.961 122 E CA 0.310 56.723 56.400 0.022 0.000 0.823 122 E CB 0.251 29.963 29.700 0.020 0.000 0.789 122 E HN 0.432 nan 8.360 nan 0.000 0.459 123 S N -0.597 115.119 115.700 0.027 0.000 2.548 123 S HA 0.423 4.890 4.470 -0.005 0.000 0.286 123 S C -0.637 173.985 174.600 0.037 0.000 1.098 123 S CA -0.842 57.374 58.200 0.027 0.000 0.930 123 S CB 1.403 64.615 63.200 0.022 0.000 1.070 123 S HN 0.184 nan 8.310 nan 0.000 0.480 124 L N 3.055 124.298 121.223 0.033 0.000 3.168 124 L HA 0.469 4.806 4.340 -0.005 0.000 0.277 124 L C 0.428 177.320 176.870 0.038 0.000 1.245 124 L CA 0.125 54.987 54.840 0.037 0.000 1.035 124 L CB -0.115 41.964 42.059 0.034 0.000 1.399 124 L HN 0.684 nan 8.230 nan 0.000 0.580 125 E N 1.332 121.557 120.200 0.041 0.000 2.404 125 E HA 0.160 4.507 4.350 -0.005 0.000 0.261 125 E C -2.116 174.527 176.600 0.071 0.000 1.074 125 E CA -1.823 54.601 56.400 0.041 0.000 0.917 125 E CB 0.288 29.999 29.700 0.019 0.000 0.965 125 E HN -0.012 nan 8.360 nan 0.000 0.433 126 P HA 0.064 nan 4.420 nan 0.000 0.264 126 P C -0.690 176.697 177.300 0.145 0.000 1.229 126 P CA 0.821 63.963 63.100 0.070 0.000 0.780 126 P CB 0.052 31.778 31.700 0.044 0.000 0.808 127 H N 2.385 121.453 119.070 -0.004 0.000 3.016 127 H HA 0.287 4.839 4.556 -0.005 0.000 0.289 127 H C -1.604 173.721 175.328 -0.005 0.000 1.224 127 H CA -0.554 55.491 56.048 -0.004 0.000 1.485 127 H CB 0.268 30.029 29.762 -0.002 0.000 1.999 127 H HN 0.128 nan 8.280 nan 0.000 0.511 128 I N 4.380 124.627 120.570 -0.537 0.000 2.297 128 I HA 0.619 4.786 4.170 -0.005 0.000 0.291 128 I C 0.401 176.129 176.117 -0.648 0.000 1.033 128 I CA 0.513 61.555 61.300 -0.429 0.000 1.253 128 I CB 1.015 38.873 38.000 -0.236 0.000 1.396 128 I HN 0.873 nan 8.210 nan 0.000 0.476 129 G N 6.252 114.838 108.800 -0.357 0.000 2.350 129 G HA2 0.120 4.077 3.960 -0.005 0.000 0.274 129 G HA3 0.120 4.077 3.960 -0.005 0.000 0.274 129 G C -1.113 173.785 174.900 -0.002 0.000 1.621 129 G CA -1.061 43.931 45.100 -0.181 0.000 0.935 129 G HN 0.390 nan 8.290 nan 0.000 0.694 130 L N 1.153 122.387 121.223 0.018 0.000 2.453 130 L HA 0.551 4.888 4.340 -0.005 0.000 0.261 130 L C 1.529 178.441 176.870 0.069 0.000 1.179 130 L CA -0.516 54.350 54.840 0.043 0.000 0.813 130 L CB 1.108 43.182 42.059 0.025 0.000 1.110 130 L HN 0.588 nan 8.230 nan 0.000 0.466 131 T N 1.246 115.838 114.554 0.063 0.000 2.860 131 T HA 0.108 4.454 4.350 -0.005 0.000 0.299 131 T C -1.594 173.127 174.700 0.036 0.000 1.045 131 T CA -1.186 60.944 62.100 0.050 0.000 1.071 131 T CB 1.196 70.088 68.868 0.039 0.000 0.985 131 T HN 0.403 nan 8.240 nan 0.000 0.537 132 P HA -0.074 nan 4.420 nan 0.000 0.216 132 P C 1.625 178.937 177.300 0.020 0.000 1.150 132 P CA 1.125 64.239 63.100 0.023 0.000 0.837 132 P CB -0.099 31.612 31.700 0.019 0.000 0.786 133 T N -2.462 112.104 114.554 0.019 0.000 2.951 133 T HA -0.057 4.289 4.350 -0.005 0.000 0.268 133 T C 1.688 176.400 174.700 0.019 0.000 1.073 133 T CA 1.079 63.189 62.100 0.017 0.000 1.134 133 T CB -0.952 67.925 68.868 0.016 0.000 0.884 133 T HN -0.148 nan 8.240 nan 0.000 0.479 134 V N 0.803 120.730 119.914 0.023 0.000 2.725 134 V HA 0.100 4.217 4.120 -0.005 0.000 0.247 134 V C 2.543 178.650 176.094 0.022 0.000 1.058 134 V CA 1.626 63.940 62.300 0.023 0.000 1.080 134 V CB -0.283 31.556 31.823 0.027 0.000 0.713 134 V HN 0.586 nan 8.190 nan 0.000 0.465 135 E N 0.909 121.122 120.200 0.021 0.000 2.110 135 E HA -0.202 4.145 4.350 -0.005 0.000 0.193 135 E C 2.086 178.697 176.600 0.018 0.000 0.988 135 E CA 1.355 57.766 56.400 0.019 0.000 0.804 135 E CB -0.191 29.520 29.700 0.019 0.000 0.745 135 E HN 0.571 nan 8.360 nan 0.000 0.458 136 A N 0.223 123.054 122.820 0.017 0.000 2.168 136 A HA -0.061 4.256 4.320 -0.005 0.000 0.215 136 A C 1.752 179.346 177.584 0.017 0.000 1.152 136 A CA 0.734 52.781 52.037 0.016 0.000 0.716 136 A CB -0.091 18.918 19.000 0.015 0.000 0.794 136 A HN 0.255 nan 8.150 nan 0.000 0.465 137 M N -0.610 119.001 119.600 0.018 0.000 2.495 137 M HA 0.271 4.748 4.480 -0.005 0.000 0.237 137 M C 1.454 177.765 176.300 0.018 0.000 1.131 137 M CA 0.183 55.493 55.300 0.017 0.000 1.032 137 M CB -0.852 31.758 32.600 0.018 0.000 1.513 137 M HN 0.398 nan 8.290 nan 0.000 0.488 138 I N 0.028 120.609 120.570 0.020 0.000 2.252 138 I HA -0.257 3.910 4.170 -0.005 0.000 0.245 138 I C 2.322 178.455 176.117 0.026 0.000 1.102 138 I CA 1.150 62.463 61.300 0.022 0.000 1.385 138 I CB -0.106 37.907 38.000 0.022 0.000 1.064 138 I HN 0.204 nan 8.210 nan 0.000 0.414 139 E N 0.817 121.034 120.200 0.028 0.000 2.028 139 E HA -0.138 4.209 4.350 -0.005 0.000 0.191 139 E C -0.557 176.059 176.600 0.027 0.000 0.988 139 E CA 1.512 57.933 56.400 0.036 0.000 0.799 139 E CB -1.217 28.503 29.700 0.033 0.000 0.755 139 E HN 0.294 nan 8.360 nan 0.000 0.447 140 P HA -0.135 nan 4.420 nan 0.000 0.215 140 P C 0.887 178.191 177.300 0.007 0.000 1.153 140 P CA 2.099 65.207 63.100 0.013 0.000 0.853 140 P CB -0.112 31.595 31.700 0.013 0.000 0.788 141 A N -0.781 122.044 122.820 0.008 0.000 1.930 141 A HA -0.142 4.175 4.320 -0.005 0.000 0.217 141 A C 2.125 179.703 177.584 -0.009 0.000 1.175 141 A CA 1.189 53.227 52.037 0.003 0.000 0.627 141 A CB -1.608 17.398 19.000 0.010 0.000 0.815 141 A HN 0.112 nan 8.150 nan 0.000 0.443 142 L N 0.440 121.661 121.223 -0.004 0.000 2.083 142 L HA -0.143 4.194 4.340 -0.005 0.000 0.209 142 L C 2.222 179.056 176.870 -0.061 0.000 1.083 142 L CA 2.114 56.940 54.840 -0.023 0.000 0.752 142 L CB -0.677 41.397 42.059 0.026 0.000 0.899 142 L HN 0.512 nan 8.230 nan 0.000 0.433 143 E N -1.237 118.944 120.200 -0.031 0.000 2.110 143 E HA -0.230 4.117 4.350 -0.005 0.000 0.193 143 E C 2.032 178.603 176.600 -0.048 0.000 0.988 143 E CA 0.916 57.291 56.400 -0.041 0.000 0.804 143 E CB -0.117 29.577 29.700 -0.009 0.000 0.745 143 E HN 0.565 nan 8.360 nan 0.000 0.458 144 Q N 0.419 120.199 119.800 -0.033 0.000 2.119 144 Q HA -0.113 4.224 4.340 -0.005 0.000 0.201 144 Q C 2.557 178.529 176.000 -0.047 0.000 0.972 144 Q CA 1.291 57.078 55.803 -0.028 0.000 0.847 144 Q CB -0.525 28.205 28.738 -0.013 0.000 0.903 144 Q HN 0.356 nan 8.270 nan 0.000 0.433 145 V N -0.880 118.993 119.914 -0.068 0.000 2.453 145 V HA -0.164 3.953 4.120 -0.005 0.000 0.247 145 V C 2.022 178.040 176.094 -0.127 0.000 1.048 145 V CA 1.013 63.256 62.300 -0.096 0.000 1.049 145 V CB -0.436 31.328 31.823 -0.098 0.000 0.672 145 V HN 0.126 nan 8.190 nan 0.000 0.457 146 L N 1.227 122.356 121.223 -0.157 0.000 2.042 146 L HA 0.012 4.349 4.340 -0.005 0.000 0.210 146 L C 2.881 179.690 176.870 -0.102 0.000 1.076 146 L CA 2.360 57.089 54.840 -0.185 0.000 0.749 146 L CB -1.621 40.289 42.059 -0.249 0.000 0.893 146 L HN 0.459 nan 8.230 nan 0.000 0.432 147 A N -1.015 121.767 122.820 -0.064 0.000 1.898 147 A HA -0.105 4.212 4.320 -0.005 0.000 0.216 147 A C 2.452 180.038 177.584 0.003 0.000 1.181 147 A CA 1.664 53.687 52.037 -0.024 0.000 0.620 147 A CB -0.808 18.186 19.000 -0.010 0.000 0.819 147 A HN 0.395 nan 8.150 nan 0.000 0.442 148 A N -0.935 121.884 122.820 -0.001 0.000 1.969 148 A HA 0.056 4.372 4.320 -0.005 0.000 0.218 148 A C 1.991 179.608 177.584 0.055 0.000 1.169 148 A CA 1.505 53.582 52.037 0.066 0.000 0.635 148 A CB -0.425 18.579 19.000 0.007 0.000 0.810 148 A HN 0.386 nan 8.150 nan 0.000 0.445 149 L N -0.251 120.942 121.223 -0.051 0.000 2.056 149 L HA -0.050 4.287 4.340 -0.005 0.000 0.207 149 L C 2.468 179.353 176.870 0.026 0.000 1.078 149 L CA 1.964 56.782 54.840 -0.037 0.000 0.749 149 L CB -0.930 41.071 42.059 -0.097 0.000 0.901 149 L HN 0.503 nan 8.230 nan 0.000 0.433 150 R N -0.342 120.164 120.500 0.010 0.000 2.115 150 R HA -0.199 4.138 4.340 -0.005 0.000 0.230 150 R C 2.157 178.485 176.300 0.046 0.000 1.111 150 R CA 1.448 57.561 56.100 0.022 0.000 0.976 150 R CB -0.081 30.220 30.300 0.002 0.000 0.870 150 R HN 0.485 nan 8.270 nan 0.000 0.445 151 E N -0.359 119.879 120.200 0.064 0.000 2.204 151 E HA -0.093 4.254 4.350 -0.005 0.000 0.195 151 E C 0.597 177.243 176.600 0.077 0.000 0.990 151 E CA 1.203 57.642 56.400 0.066 0.000 0.821 151 E CB 0.124 29.871 29.700 0.078 0.000 0.750 151 E HN 0.182 nan 8.360 nan 0.000 0.477 152 S N -0.745 115.032 115.700 0.129 0.000 2.597 152 S HA 0.243 4.709 4.470 -0.005 0.000 0.224 152 S C 0.823 175.489 174.600 0.110 0.000 0.955 152 S CA 0.397 58.678 58.200 0.134 0.000 0.933 152 S CB 0.893 64.238 63.200 0.243 0.000 0.788 152 S HN 0.567 nan 8.310 nan 0.000 0.488 153 G N 1.354 110.205 108.800 0.086 0.000 2.143 153 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.249 153 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.249 153 G C 0.129 175.091 174.900 0.102 0.000 0.981 153 G CA 0.252 45.401 45.100 0.080 0.000 0.665 153 G HN 0.925 nan 8.290 nan 0.000 0.528 154 V N -1.093 118.877 119.914 0.093 0.000 2.435 154 V HA 0.872 4.989 4.120 -0.005 0.000 0.290 154 V C -0.264 175.840 176.094 0.016 0.000 1.030 154 V CA -0.737 61.603 62.300 0.067 0.000 0.881 154 V CB 1.922 33.763 31.823 0.030 0.000 0.983 154 V HN 0.322 nan 8.190 nan 0.000 0.445 155 E N 4.748 124.956 120.200 0.014 0.000 2.133 155 E HA 0.730 5.077 4.350 -0.005 0.000 0.274 155 E C -0.155 176.444 176.600 -0.002 0.000 0.930 155 E CA -0.140 56.263 56.400 0.005 0.000 0.770 155 E CB 1.624 31.336 29.700 0.021 0.000 1.104 155 E HN 1.199 nan 8.360 nan 0.000 0.403 156 A N 4.440 127.251 122.820 -0.016 0.000 2.331 156 A HA 0.530 4.847 4.320 -0.005 0.000 0.283 156 A C -0.613 177.058 177.584 0.144 0.000 1.142 156 A CA -0.479 51.571 52.037 0.022 0.000 0.812 156 A CB 0.245 19.170 19.000 -0.125 0.000 1.074 156 A HN 0.635 nan 8.150 nan 0.000 0.497 157 I N 4.002 124.672 120.570 0.167 0.000 2.336 157 I HA 0.344 4.511 4.170 -0.005 0.000 0.292 157 I C -2.075 174.130 176.117 0.148 0.000 0.991 157 I CA -2.015 59.370 61.300 0.142 0.000 1.227 157 I CB 1.711 39.746 38.000 0.059 0.000 1.366 157 I HN 0.399 nan 8.210 nan 0.000 0.466 158 P HA 0.113 nan 4.420 nan 0.000 0.266 158 P C 0.392 177.583 177.300 -0.182 0.000 1.195 158 P CA -0.212 62.723 63.100 -0.274 0.000 0.768 158 P CB 0.666 32.247 31.700 -0.198 0.000 0.838 159 R N 1.557 121.917 120.500 -0.234 0.000 2.237 159 R HA -0.063 4.274 4.340 -0.005 0.000 0.219 159 R C 1.887 178.126 176.300 -0.101 0.000 1.080 159 R CA 1.518 57.539 56.100 -0.132 0.000 0.995 159 R CB -0.395 29.831 30.300 -0.123 0.000 0.875 159 R HN 0.616 nan 8.270 nan 0.000 0.462 160 S N 0.196 115.824 115.700 -0.119 0.000 2.481 160 S HA -0.065 4.402 4.470 -0.005 0.000 0.231 160 S C 0.582 175.150 174.600 -0.054 0.000 0.996 160 S CA 0.721 58.873 58.200 -0.080 0.000 0.942 160 S CB 0.132 63.281 63.200 -0.084 0.000 0.768 160 S HN 0.078 nan 8.310 nan 0.000 0.520 161 D N 1.640 122.010 120.400 -0.049 0.000 3.072 161 D HA 0.514 5.150 4.640 -0.005 0.000 0.250 161 D C -0.153 176.133 176.300 -0.023 0.000 1.304 161 D CA 0.117 54.101 54.000 -0.027 0.000 0.861 161 D CB 0.336 41.127 40.800 -0.015 0.000 1.062 161 D HN 0.271 nan 8.370 nan 0.000 0.481 162 S N 0.000 115.683 115.700 -0.028 0.000 2.498 162 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 162 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 162 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517