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 3f0a_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIEIRKLSIE DLETLIEVAR ESWKWTYAGI YSEEYIESWI REKYSKEKLL DATA SEQUENCE NEIVRSQSNL DILFLGAFAD STLIGFIELK IIANKAELLR LYLKPEYTHK DATA SEQUENCE KIGKTLLLEA EKIXKKKGIL ECRLYVHRQN SVGFSFYYKN GFKVEDTDGS DATA SEQUENCE DFIXEKKY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.648 174.600 0.081 0.000 1.055 2 S CA 0.000 58.239 58.200 0.066 0.000 1.107 2 S CB 0.000 63.232 63.200 0.054 0.000 0.593 3 I N 3.131 123.749 120.570 0.081 0.000 2.378 3 I HA 0.447 4.652 4.170 0.057 0.000 0.291 3 I C -0.183 175.996 176.117 0.103 0.000 0.992 3 I CA -0.258 61.098 61.300 0.094 0.000 1.154 3 I CB 1.295 39.344 38.000 0.082 0.000 1.315 3 I HN 0.440 nan 8.210 nan 0.000 0.448 4 E N 6.620 126.909 120.200 0.148 0.000 2.183 4 E HA 0.499 4.883 4.350 0.057 0.000 0.271 4 E C -0.801 175.937 176.600 0.230 0.000 0.919 4 E CA -0.628 55.861 56.400 0.149 0.000 0.781 4 E CB 2.410 32.176 29.700 0.110 0.000 1.140 4 E HN 0.249 nan 8.360 nan 0.000 0.402 5 I N 3.029 123.704 120.570 0.175 0.000 2.339 5 I HA 0.404 4.608 4.170 0.057 0.000 0.290 5 I C 0.465 176.693 176.117 0.186 0.000 0.994 5 I CA -0.593 60.831 61.300 0.207 0.000 1.191 5 I CB 0.739 38.829 38.000 0.149 0.000 1.343 5 I HN 0.495 nan 8.210 nan 0.000 0.458 6 R N 3.806 124.459 120.500 0.256 0.000 2.764 6 R HA 0.584 4.958 4.340 0.057 0.000 0.270 6 R C -0.986 175.443 176.300 0.215 0.000 1.014 6 R CA -1.101 55.097 56.100 0.164 0.000 0.904 6 R CB 1.894 32.215 30.300 0.035 0.000 1.236 6 R HN 0.279 nan 8.270 nan 0.000 0.466 7 K N 1.404 121.892 120.400 0.146 0.000 2.436 7 K HA 0.126 4.480 4.320 0.057 0.000 0.275 7 K C -0.009 176.681 176.600 0.150 0.000 0.999 7 K CA -0.098 56.283 56.287 0.158 0.000 0.980 7 K CB 0.468 33.035 32.500 0.113 0.000 0.919 7 K HN 0.344 nan 8.250 nan 0.000 0.484 8 L N 1.950 123.256 121.223 0.138 0.000 2.473 8 L HA 0.063 4.437 4.340 0.057 0.000 0.268 8 L C 0.730 177.597 176.870 -0.006 0.000 1.215 8 L CA 0.101 54.972 54.840 0.053 0.000 0.823 8 L CB 0.826 42.775 42.059 -0.184 0.000 1.099 8 L HN 0.772 nan 8.230 nan 0.000 0.483 9 S N 0.391 116.080 115.700 -0.019 0.000 2.667 9 S HA 0.429 4.933 4.470 0.057 0.000 0.292 9 S C 0.787 175.353 174.600 -0.056 0.000 1.126 9 S CA -0.855 57.326 58.200 -0.031 0.000 0.881 9 S CB 1.417 64.605 63.200 -0.020 0.000 1.132 9 S HN 0.619 nan 8.310 nan 0.000 0.492 10 I N -1.734 118.807 120.570 -0.049 0.000 2.423 10 I HA -0.075 4.129 4.170 0.057 0.000 0.254 10 I C 1.567 177.655 176.117 -0.049 0.000 1.151 10 I CA 1.459 62.725 61.300 -0.057 0.000 1.421 10 I CB -0.685 37.290 38.000 -0.041 0.000 1.079 10 I HN 0.560 nan 8.210 nan 0.000 0.431 11 E N 1.418 121.599 120.200 -0.031 0.000 2.409 11 E HA -0.130 4.254 4.350 0.057 0.000 0.198 11 E C 1.344 177.938 176.600 -0.009 0.000 1.024 11 E CA 0.851 57.240 56.400 -0.019 0.000 0.861 11 E CB -0.327 29.366 29.700 -0.012 0.000 0.788 11 E HN 0.587 nan 8.360 nan 0.000 0.521 12 D N -0.276 120.115 120.400 -0.015 0.000 2.349 12 D HA -0.034 4.640 4.640 0.057 0.000 0.215 12 D C 1.720 177.980 176.300 -0.068 0.000 1.016 12 D CA 0.022 54.022 54.000 -0.001 0.000 0.870 12 D CB 0.156 40.976 40.800 0.033 0.000 0.917 12 D HN 0.155 nan 8.370 nan 0.000 0.524 13 L N 1.695 122.867 121.223 -0.085 0.000 1.971 13 L HA -0.230 4.144 4.340 0.057 0.000 0.215 13 L C 1.996 178.820 176.870 -0.076 0.000 1.072 13 L CA 1.909 56.687 54.840 -0.102 0.000 0.758 13 L CB -0.306 41.705 42.059 -0.081 0.000 0.889 13 L HN -0.086 nan 8.230 nan 0.000 0.433 14 E N -1.114 119.057 120.200 -0.048 0.000 2.110 14 E HA -0.210 4.174 4.350 0.057 0.000 0.193 14 E C 1.932 178.513 176.600 -0.032 0.000 0.988 14 E CA 1.797 58.176 56.400 -0.035 0.000 0.804 14 E CB -0.350 29.337 29.700 -0.022 0.000 0.745 14 E HN 0.769 nan 8.360 nan 0.000 0.458 15 T N -0.283 114.253 114.554 -0.029 0.000 3.043 15 T HA -0.029 4.355 4.350 0.057 0.000 0.263 15 T C 1.908 176.583 174.700 -0.042 0.000 1.094 15 T CA 0.209 62.294 62.100 -0.024 0.000 1.127 15 T CB -0.072 68.790 68.868 -0.009 0.000 0.905 15 T HN 0.005 nan 8.240 nan 0.000 0.490 16 L N 1.384 122.556 121.223 -0.084 0.000 2.017 16 L HA 0.172 4.546 4.340 0.057 0.000 0.208 16 L C 2.257 179.057 176.870 -0.116 0.000 1.073 16 L CA 1.481 56.230 54.840 -0.153 0.000 0.745 16 L CB -0.755 41.145 42.059 -0.264 0.000 0.894 16 L HN 0.277 nan 8.230 nan 0.000 0.432 17 I N -0.391 120.131 120.570 -0.080 0.000 2.208 17 I HA -0.237 3.967 4.170 0.057 0.000 0.245 17 I C 2.378 178.462 176.117 -0.055 0.000 1.097 17 I CA 1.024 62.287 61.300 -0.062 0.000 1.363 17 I CB -0.476 37.502 38.000 -0.036 0.000 1.051 17 I HN 0.302 nan 8.210 nan 0.000 0.413 18 E N 0.476 120.661 120.200 -0.024 0.000 2.106 18 E HA -0.122 4.262 4.350 0.057 0.000 0.192 18 E C 2.447 179.067 176.600 0.034 0.000 0.984 18 E CA 0.947 57.348 56.400 0.001 0.000 0.806 18 E CB -0.473 29.231 29.700 0.006 0.000 0.750 18 E HN 0.319 nan 8.360 nan 0.000 0.458 19 V N 1.753 121.704 119.914 0.062 0.000 2.261 19 V HA -0.274 3.880 4.120 0.057 0.000 0.246 19 V C 2.457 178.675 176.094 0.207 0.000 1.047 19 V CA 1.902 64.289 62.300 0.146 0.000 1.015 19 V CB -1.016 30.940 31.823 0.223 0.000 0.642 19 V HN 0.259 nan 8.190 nan 0.000 0.446 20 A N 0.120 123.060 122.820 0.200 0.000 1.873 20 A HA -0.337 4.017 4.320 0.057 0.000 0.218 20 A C 2.409 179.974 177.584 -0.032 0.000 1.193 20 A CA 2.563 54.609 52.037 0.015 0.000 0.629 20 A CB -0.704 17.942 19.000 -0.589 0.000 0.826 20 A HN 0.511 nan 8.150 nan 0.000 0.447 21 R N -0.386 120.079 120.500 -0.060 0.000 2.080 21 R HA -0.217 4.158 4.340 0.057 0.000 0.236 21 R C 2.275 178.668 176.300 0.154 0.000 1.137 21 R CA 2.045 58.160 56.100 0.026 0.000 0.943 21 R CB -0.376 29.930 30.300 0.010 0.000 0.846 21 R HN 0.730 nan 8.270 nan 0.000 0.431 22 E N -0.483 119.796 120.200 0.132 0.000 2.110 22 E HA -0.172 4.212 4.350 0.057 0.000 0.193 22 E C 1.846 178.573 176.600 0.212 0.000 0.988 22 E CA 1.406 57.894 56.400 0.147 0.000 0.804 22 E CB -0.059 29.696 29.700 0.092 0.000 0.745 22 E HN 0.284 nan 8.360 nan 0.000 0.458 23 S N -0.741 115.104 115.700 0.242 0.000 2.357 23 S HA -0.121 4.383 4.470 0.057 0.000 0.221 23 S C 1.453 176.289 174.600 0.393 0.000 1.031 23 S CA 0.982 59.371 58.200 0.316 0.000 0.982 23 S CB -0.348 63.057 63.200 0.341 0.000 0.853 23 S HN 0.466 nan 8.310 nan 0.000 0.458 24 W N 2.125 123.537 121.300 0.186 0.000 2.333 24 W HA -0.029 4.655 4.660 0.040 0.000 0.316 24 W C 2.483 179.192 176.519 0.317 0.000 1.215 24 W CA 1.415 58.937 57.345 0.293 0.000 1.278 24 W CB -0.420 29.138 29.460 0.164 0.000 1.154 24 W HN 0.269 nan 8.180 nan 0.000 0.486 25 K N -1.551 119.119 120.400 0.450 0.000 2.044 25 K HA -0.276 4.078 4.320 0.057 0.000 0.210 25 K C 1.822 178.585 176.600 0.271 0.000 1.049 25 K CA 1.979 58.463 56.287 0.329 0.000 0.927 25 K CB -0.981 31.671 32.500 0.253 0.000 0.713 25 K HN 0.230 nan 8.250 nan 0.000 0.443 26 W N 1.865 123.207 121.300 0.071 0.000 2.380 26 W HA -0.170 4.529 4.660 0.064 0.000 0.317 26 W C 2.179 178.629 176.519 -0.115 0.000 1.196 26 W CA 1.908 59.245 57.345 -0.012 0.000 1.307 26 W CB -0.769 28.681 29.460 -0.017 0.000 1.157 26 W HN -0.063 nan 8.180 nan 0.000 0.483 27 T N -0.094 114.350 114.554 -0.183 0.000 2.699 27 T HA -0.277 4.107 4.350 0.057 0.000 0.268 27 T C 0.726 174.868 174.700 -0.930 0.000 1.036 27 T CA 1.859 63.516 62.100 -0.739 0.000 1.147 27 T CB -0.622 67.742 68.868 -0.839 0.000 0.862 27 T HN 0.158 nan 8.240 nan 0.000 0.446 28 Y N 0.156 120.274 120.300 -0.304 0.000 2.708 28 Y HA 0.642 5.223 4.550 0.052 0.000 0.287 28 Y C 1.798 177.541 175.900 -0.261 0.000 1.145 28 Y CA -0.834 57.043 58.100 -0.373 0.000 1.249 28 Y CB -0.588 37.654 38.460 -0.364 0.000 1.152 28 Y HN 0.135 nan 8.280 nan 0.000 0.532 29 A N 0.288 123.007 122.820 -0.169 0.000 1.978 29 A HA -0.120 4.234 4.320 0.057 0.000 0.220 29 A C 2.315 179.828 177.584 -0.118 0.000 1.170 29 A CA 1.921 53.897 52.037 -0.102 0.000 0.636 29 A CB -0.817 18.104 19.000 -0.132 0.000 0.810 29 A HN 0.537 nan 8.150 nan 0.000 0.448 30 G N -1.869 106.815 108.800 -0.194 0.000 3.277 30 G HA2 0.406 4.400 3.960 0.057 0.000 0.243 30 G HA3 0.406 4.400 3.960 0.057 0.000 0.243 30 G C 0.981 175.746 174.900 -0.226 0.000 1.107 30 G CA 0.327 45.322 45.100 -0.175 0.000 0.771 30 G HN 0.416 nan 8.290 nan 0.000 0.544 31 I N -1.369 119.013 120.570 -0.313 0.000 3.345 31 I HA 0.319 4.523 4.170 0.057 0.000 0.258 31 I C 0.090 175.866 176.117 -0.567 0.000 1.134 31 I CA -0.012 60.953 61.300 -0.558 0.000 1.457 31 I CB 0.367 37.859 38.000 -0.846 0.000 1.425 31 I HN -0.094 nan 8.210 nan 0.000 0.461 32 Y N 0.909 121.071 120.300 -0.230 0.000 2.602 32 Y HA 0.449 5.011 4.550 0.018 0.000 0.330 32 Y C 0.692 176.551 175.900 -0.068 0.000 1.114 32 Y CA -2.019 55.909 58.100 -0.286 0.000 1.182 32 Y CB 0.840 39.013 38.460 -0.479 0.000 1.305 32 Y HN -0.050 nan 8.280 nan 0.000 0.502 33 S N -0.608 115.208 115.700 0.193 0.000 2.617 33 S HA 0.195 4.700 4.470 0.057 0.000 0.269 33 S C 0.710 175.448 174.600 0.230 0.000 1.292 33 S CA -0.578 57.728 58.200 0.176 0.000 1.010 33 S CB 1.041 64.333 63.200 0.153 0.000 0.944 33 S HN 0.755 nan 8.310 nan 0.000 0.536 34 E N 1.049 121.352 120.200 0.171 0.000 2.114 34 E HA -0.237 4.147 4.350 0.057 0.000 0.199 34 E C 1.718 178.424 176.600 0.176 0.000 1.008 34 E CA 2.018 58.519 56.400 0.169 0.000 0.810 34 E CB -0.164 29.608 29.700 0.120 0.000 0.739 34 E HN 0.783 nan 8.360 nan 0.000 0.456 35 E N -0.075 120.219 120.200 0.157 0.000 2.072 35 E HA -0.177 4.207 4.350 0.057 0.000 0.190 35 E C 1.719 178.415 176.600 0.159 0.000 0.982 35 E CA 0.864 57.341 56.400 0.130 0.000 0.803 35 E CB -0.382 29.377 29.700 0.098 0.000 0.755 35 E HN 0.370 nan 8.360 nan 0.000 0.453 36 Y N 0.939 121.288 120.300 0.082 0.000 2.151 36 Y HA -0.278 4.306 4.550 0.057 0.000 0.284 36 Y C 1.842 177.799 175.900 0.095 0.000 1.166 36 Y CA 1.638 59.775 58.100 0.061 0.000 1.163 36 Y CB -0.076 38.399 38.460 0.025 0.000 0.974 36 Y HN -0.011 nan 8.280 nan 0.000 0.511 37 I N 0.303 121.133 120.570 0.433 0.000 2.252 37 I HA -0.264 3.941 4.170 0.057 0.000 0.245 37 I C 2.542 178.758 176.117 0.165 0.000 1.102 37 I CA 1.810 63.346 61.300 0.393 0.000 1.385 37 I CB -0.493 37.796 38.000 0.482 0.000 1.064 37 I HN 0.329 nan 8.210 nan 0.000 0.414 38 E N 0.738 121.012 120.200 0.124 0.000 2.153 38 E HA -0.187 4.197 4.350 0.057 0.000 0.194 38 E C 2.125 178.718 176.600 -0.012 0.000 0.988 38 E CA 1.419 57.850 56.400 0.050 0.000 0.811 38 E CB 0.156 29.889 29.700 0.055 0.000 0.746 38 E HN 0.398 nan 8.360 nan 0.000 0.466 39 S N 0.399 116.079 115.700 -0.034 0.000 2.377 39 S HA -0.094 4.410 4.470 0.057 0.000 0.223 39 S C 1.297 175.797 174.600 -0.167 0.000 1.030 39 S CA 0.553 58.688 58.200 -0.109 0.000 0.970 39 S CB -0.472 62.645 63.200 -0.138 0.000 0.830 39 S HN 0.495 nan 8.310 nan 0.000 0.473 40 W N 2.596 123.660 121.300 -0.393 0.000 2.318 40 W HA -0.163 4.531 4.660 0.056 0.000 0.313 40 W C 1.539 177.832 176.519 -0.377 0.000 1.221 40 W CA 1.174 58.232 57.345 -0.478 0.000 1.266 40 W CB -0.324 28.716 29.460 -0.700 0.000 1.150 40 W HN 0.194 nan 8.180 nan 0.000 0.496 41 I N 0.579 121.080 120.570 -0.115 0.000 2.226 41 I HA -0.280 3.924 4.170 0.057 0.000 0.245 41 I C 2.599 178.655 176.117 -0.101 0.000 1.100 41 I CA 1.564 62.789 61.300 -0.125 0.000 1.374 41 I CB -1.400 36.519 38.000 -0.135 0.000 1.057 41 I HN 0.053 nan 8.210 nan 0.000 0.413 42 R N 0.898 121.327 120.500 -0.118 0.000 2.092 42 R HA -0.161 4.213 4.340 0.057 0.000 0.231 42 R C 2.054 178.257 176.300 -0.161 0.000 1.119 42 R CA 1.464 57.497 56.100 -0.113 0.000 0.970 42 R CB 0.146 30.388 30.300 -0.097 0.000 0.864 42 R HN 0.465 nan 8.270 nan 0.000 0.440 43 E N -0.653 119.396 120.200 -0.252 0.000 2.102 43 E HA -0.075 4.309 4.350 0.057 0.000 0.190 43 E C 1.825 178.185 176.600 -0.401 0.000 0.971 43 E CA 0.704 56.915 56.400 -0.315 0.000 0.821 43 E CB 0.243 29.721 29.700 -0.371 0.000 0.777 43 E HN 0.055 nan 8.360 nan 0.000 0.460 44 K N -0.018 120.037 120.400 -0.574 0.000 2.202 44 K HA 0.044 4.399 4.320 0.057 0.000 0.201 44 K C 0.512 176.840 176.600 -0.453 0.000 1.051 44 K CA 0.664 56.574 56.287 -0.629 0.000 0.977 44 K CB 0.166 32.032 32.500 -1.055 0.000 0.792 44 K HN 0.072 nan 8.250 nan 0.000 0.469 45 Y N 1.308 121.429 120.300 -0.299 0.000 2.811 45 Y HA 0.193 4.777 4.550 0.055 0.000 0.330 45 Y C 0.230 176.038 175.900 -0.152 0.000 1.081 45 Y CA -0.822 57.172 58.100 -0.178 0.000 1.408 45 Y CB -0.191 38.172 38.460 -0.161 0.000 1.235 45 Y HN -0.091 nan 8.280 nan 0.000 0.529 46 S N -1.227 114.427 115.700 -0.077 0.000 2.593 46 S HA 0.091 4.595 4.470 0.057 0.000 0.269 46 S C 1.501 176.069 174.600 -0.054 0.000 1.334 46 S CA -0.752 57.407 58.200 -0.070 0.000 1.015 46 S CB 1.517 64.657 63.200 -0.100 0.000 0.912 46 S HN 0.560 nan 8.310 nan 0.000 0.541 47 K N 0.765 121.136 120.400 -0.048 0.000 2.044 47 K HA -0.206 4.148 4.320 0.057 0.000 0.210 47 K C 1.773 178.342 176.600 -0.050 0.000 1.049 47 K CA 2.069 58.329 56.287 -0.046 0.000 0.927 47 K CB -0.326 32.149 32.500 -0.042 0.000 0.713 47 K HN 0.717 nan 8.250 nan 0.000 0.443 48 E N 0.646 120.814 120.200 -0.053 0.000 2.031 48 E HA -0.140 4.244 4.350 0.057 0.000 0.193 48 E C 1.895 178.464 176.600 -0.051 0.000 0.994 48 E CA 1.498 57.868 56.400 -0.050 0.000 0.800 48 E CB 0.034 29.703 29.700 -0.052 0.000 0.752 48 E HN 0.265 nan 8.360 nan 0.000 0.447 49 K N 0.164 120.524 120.400 -0.068 0.000 2.002 49 K HA -0.090 4.264 4.320 0.057 0.000 0.209 49 K C 2.213 178.790 176.600 -0.038 0.000 1.048 49 K CA 1.187 57.432 56.287 -0.071 0.000 0.930 49 K CB -0.326 32.102 32.500 -0.120 0.000 0.714 49 K HN 0.091 nan 8.250 nan 0.000 0.438 50 L N 1.064 122.263 121.223 -0.039 0.000 2.083 50 L HA -0.204 4.170 4.340 0.057 0.000 0.209 50 L C 2.408 179.267 176.870 -0.019 0.000 1.083 50 L CA 0.992 55.833 54.840 0.002 0.000 0.752 50 L CB -0.493 41.544 42.059 -0.036 0.000 0.899 50 L HN 0.203 nan 8.230 nan 0.000 0.433 51 L N -0.157 121.042 121.223 -0.040 0.000 1.994 51 L HA -0.259 4.115 4.340 0.057 0.000 0.208 51 L C 2.401 179.263 176.870 -0.013 0.000 1.071 51 L CA 1.812 56.627 54.840 -0.042 0.000 0.745 51 L CB -0.607 41.428 42.059 -0.041 0.000 0.892 51 L HN 0.381 nan 8.230 nan 0.000 0.431 52 N N 0.149 118.846 118.700 -0.005 0.000 2.094 52 N HA -0.247 4.528 4.740 0.057 0.000 0.191 52 N C 1.694 177.230 175.510 0.043 0.000 1.023 52 N CA 1.671 54.726 53.050 0.009 0.000 0.857 52 N CB 0.056 38.540 38.487 -0.005 0.000 1.013 52 N HN 0.310 nan 8.380 nan 0.000 0.426 53 E N -0.326 119.923 120.200 0.081 0.000 2.072 53 E HA -0.089 4.295 4.350 0.057 0.000 0.191 53 E C 2.001 178.753 176.600 0.254 0.000 0.985 53 E CA 0.980 57.486 56.400 0.176 0.000 0.801 53 E CB -0.056 29.801 29.700 0.263 0.000 0.750 53 E HN 0.464 nan 8.360 nan 0.000 0.452 54 I N 0.565 121.223 120.570 0.147 0.000 2.286 54 I HA -0.246 3.958 4.170 0.057 0.000 0.248 54 I C 2.188 178.336 176.117 0.051 0.000 1.115 54 I CA 0.731 62.048 61.300 0.029 0.000 1.392 54 I CB -0.044 37.859 38.000 -0.163 0.000 1.065 54 I HN 0.013 nan 8.210 nan 0.000 0.418 55 V N 0.619 120.555 119.914 0.037 0.000 2.307 55 V HA -0.248 3.906 4.120 0.057 0.000 0.245 55 V C 2.474 178.598 176.094 0.048 0.000 1.045 55 V CA 1.755 64.073 62.300 0.030 0.000 1.024 55 V CB -0.734 31.098 31.823 0.014 0.000 0.651 55 V HN 0.353 nan 8.190 nan 0.000 0.449 56 R N 0.206 120.744 120.500 0.062 0.000 2.120 56 R HA -0.142 4.232 4.340 0.057 0.000 0.234 56 R C 2.669 179.016 176.300 0.078 0.000 1.123 56 R CA 1.547 57.683 56.100 0.061 0.000 0.975 56 R CB -0.523 29.811 30.300 0.057 0.000 0.866 56 R HN 0.537 nan 8.270 nan 0.000 0.446 57 S N 0.353 116.125 115.700 0.119 0.000 2.368 57 S HA -0.205 4.299 4.470 0.057 0.000 0.224 57 S C 2.012 176.672 174.600 0.099 0.000 1.029 57 S CA 1.275 59.557 58.200 0.137 0.000 0.988 57 S CB -0.016 63.328 63.200 0.239 0.000 0.838 57 S HN 0.205 nan 8.310 nan 0.000 0.462 58 Q N 1.005 120.853 119.800 0.080 0.000 2.170 58 Q HA 0.107 4.482 4.340 0.057 0.000 0.203 58 Q C 1.951 177.977 176.000 0.042 0.000 0.976 58 Q CA 1.740 57.575 55.803 0.053 0.000 0.858 58 Q CB -0.427 28.331 28.738 0.033 0.000 0.907 58 Q HN 0.561 nan 8.270 nan 0.000 0.433 59 S N 0.451 116.176 115.700 0.041 0.000 2.603 59 S HA 0.078 4.582 4.470 0.057 0.000 0.220 59 S C 0.083 174.703 174.600 0.034 0.000 0.967 59 S CA 0.212 58.431 58.200 0.032 0.000 0.920 59 S CB -0.020 63.196 63.200 0.027 0.000 0.773 59 S HN 0.459 nan 8.310 nan 0.000 0.529 60 N N 0.548 119.274 118.700 0.043 0.000 2.780 60 N HA -0.128 4.646 4.740 0.057 0.000 0.248 60 N C -0.031 175.502 175.510 0.038 0.000 1.102 60 N CA 0.466 53.541 53.050 0.042 0.000 0.697 60 N CB -1.450 37.057 38.487 0.033 0.000 1.028 60 N HN 0.364 nan 8.380 nan 0.000 0.554 61 L N 0.281 121.529 121.223 0.041 0.000 2.591 61 L HA 0.193 4.567 4.340 0.057 0.000 0.197 61 L C 1.760 178.652 176.870 0.038 0.000 1.537 61 L CA 0.124 54.985 54.840 0.035 0.000 3.045 61 L CB -0.263 41.815 42.059 0.031 0.000 2.859 61 L HN 0.035 nan 8.230 nan 0.000 0.957 62 D N -0.445 119.977 120.400 0.036 0.000 2.340 62 D HA 0.130 4.804 4.640 0.057 0.000 0.217 62 D C 0.052 176.374 176.300 0.037 0.000 1.081 62 D CA 0.355 54.375 54.000 0.034 0.000 0.842 62 D CB 0.429 41.246 40.800 0.027 0.000 0.934 62 D HN -0.031 nan 8.370 nan 0.000 0.511 63 I N 0.770 121.370 120.570 0.050 0.000 2.569 63 I HA 0.404 4.608 4.170 0.057 0.000 0.296 63 I C -0.870 175.297 176.117 0.082 0.000 1.028 63 I CA -1.133 60.199 61.300 0.053 0.000 1.082 63 I CB 2.133 40.176 38.000 0.073 0.000 1.264 63 I HN -0.102 nan 8.210 nan 0.000 0.429 64 L N 6.209 127.475 121.223 0.072 0.000 2.376 64 L HA 0.588 4.962 4.340 0.057 0.000 0.275 64 L C -1.800 175.162 176.870 0.153 0.000 0.987 64 L CA -0.172 54.740 54.840 0.120 0.000 0.828 64 L CB 1.532 43.648 42.059 0.096 0.000 1.249 64 L HN 0.330 nan 8.230 nan 0.000 0.409 65 F N 6.217 126.234 119.950 0.112 0.000 2.610 65 F HA 0.612 5.173 4.527 0.056 0.000 0.355 65 F C -1.284 174.606 175.800 0.150 0.000 1.140 65 F CA -0.836 57.246 58.000 0.136 0.000 1.037 65 F CB 1.197 40.255 39.000 0.095 0.000 1.287 65 F HN 0.279 nan 8.300 nan 0.000 0.457 66 L N 3.794 125.317 121.223 0.500 0.000 2.342 66 L HA 0.885 5.259 4.340 0.057 0.000 0.271 66 L C 0.391 177.481 176.870 0.367 0.000 1.008 66 L CA -1.005 54.049 54.840 0.356 0.000 0.818 66 L CB 2.102 44.318 42.059 0.261 0.000 1.296 66 L HN 0.613 nan 8.230 nan 0.000 0.427 67 G N 0.598 109.574 108.800 0.293 0.000 2.473 67 G HA2 0.735 4.729 3.960 0.057 0.000 0.321 67 G HA3 0.735 4.729 3.960 0.057 0.000 0.321 67 G C -1.361 173.560 174.900 0.034 0.000 1.200 67 G CA -0.594 44.556 45.100 0.083 0.000 0.963 67 G HN 0.719 nan 8.290 nan 0.000 0.483 68 A N 0.431 123.158 122.820 -0.156 0.000 2.288 68 A HA 0.791 5.145 4.320 0.057 0.000 0.320 68 A C -1.361 176.055 177.584 -0.281 0.000 1.217 68 A CA -0.518 51.480 52.037 -0.066 0.000 0.840 68 A CB 0.475 19.448 19.000 -0.046 0.000 1.179 68 A HN 0.483 nan 8.150 nan 0.000 0.504 69 F N 1.550 121.493 119.950 -0.012 0.000 2.477 69 F HA 0.580 5.143 4.527 0.059 0.000 0.335 69 F C 0.596 176.371 175.800 -0.041 0.000 1.130 69 F CA -0.428 57.551 58.000 -0.034 0.000 0.948 69 F CB 2.311 41.305 39.000 -0.011 0.000 1.154 69 F HN 0.640 nan 8.300 nan 0.000 0.439 70 A N 2.541 125.391 122.820 0.050 0.000 2.412 70 A HA 0.593 4.947 4.320 0.057 0.000 0.334 70 A C -0.419 177.213 177.584 0.080 0.000 1.419 70 A CA -0.565 51.498 52.037 0.045 0.000 0.930 70 A CB -0.389 18.589 19.000 -0.036 0.000 1.149 70 A HN 0.892 nan 8.150 nan 0.000 0.515 71 D N 1.450 121.907 120.400 0.095 0.000 2.907 71 D HA -0.204 4.470 4.640 0.057 0.000 0.226 71 D C 0.552 176.900 176.300 0.079 0.000 1.141 71 D CA 2.301 56.347 54.000 0.076 0.000 0.779 71 D CB -1.731 39.112 40.800 0.070 0.000 1.095 71 D HN 1.419 nan 8.370 nan 0.000 0.430 72 S N -3.570 112.197 115.700 0.112 0.000 2.488 72 S HA -0.236 4.268 4.470 0.057 0.000 0.258 72 S C 0.303 175.040 174.600 0.228 0.000 1.281 72 S CA 1.486 59.756 58.200 0.116 0.000 1.334 72 S CB -1.475 61.753 63.200 0.045 0.000 1.647 72 S HN 0.532 nan 8.310 nan 0.000 0.635 73 T N 3.101 117.766 114.554 0.186 0.000 2.744 73 T HA 0.592 4.976 4.350 0.057 0.000 0.291 73 T C -0.297 174.416 174.700 0.022 0.000 0.957 73 T CA -0.218 61.949 62.100 0.112 0.000 1.002 73 T CB 1.372 70.256 68.868 0.027 0.000 0.919 73 T HN 0.478 nan 8.240 nan 0.000 0.468 74 L N 5.164 126.344 121.223 -0.071 0.000 2.462 74 L HA 0.277 4.651 4.340 0.057 0.000 0.272 74 L C 0.538 177.215 176.870 -0.322 0.000 1.166 74 L CA 0.240 54.803 54.840 -0.461 0.000 0.880 74 L CB 0.069 41.865 42.059 -0.438 0.000 1.142 74 L HN 0.710 nan 8.230 nan 0.000 0.473 75 I N 1.746 122.081 120.570 -0.392 0.000 4.338 75 I HA 0.716 4.920 4.170 0.057 0.000 0.329 75 I C 0.430 176.408 176.117 -0.232 0.000 1.378 75 I CA 0.206 61.268 61.300 -0.397 0.000 1.170 75 I CB 0.098 37.570 38.000 -0.881 0.000 1.206 75 I HN 0.538 nan 8.210 nan 0.000 0.432 76 G N 0.837 109.550 108.800 -0.144 0.000 2.523 76 G HA2 0.628 4.622 3.960 0.057 0.000 0.291 76 G HA3 0.628 4.622 3.960 0.057 0.000 0.291 76 G C -1.711 173.248 174.900 0.099 0.000 1.450 76 G CA -0.484 44.574 45.100 -0.069 0.000 0.790 76 G HN 0.380 nan 8.290 nan 0.000 0.496 77 F N -1.176 118.833 119.950 0.097 0.000 2.719 77 F HA 0.839 5.398 4.527 0.055 0.000 0.309 77 F C -1.540 174.404 175.800 0.241 0.000 1.138 77 F CA -1.432 56.681 58.000 0.187 0.000 0.943 77 F CB 1.628 40.809 39.000 0.302 0.000 1.304 77 F HN 0.619 nan 8.300 nan 0.000 0.445 78 I N 1.300 122.136 120.570 0.444 0.000 2.730 78 I HA 0.560 4.764 4.170 0.057 0.000 0.298 78 I C -1.699 174.595 176.117 0.295 0.000 1.089 78 I CA -0.468 61.014 61.300 0.303 0.000 1.041 78 I CB 2.161 40.277 38.000 0.193 0.000 1.235 78 I HN 0.949 nan 8.210 nan 0.000 0.423 79 E N 6.712 126.984 120.200 0.121 0.000 2.260 79 E HA 0.469 4.853 4.350 0.057 0.000 0.266 79 E C -2.067 174.502 176.600 -0.051 0.000 0.887 79 E CA -0.624 55.659 56.400 -0.195 0.000 0.777 79 E CB 1.751 31.029 29.700 -0.703 0.000 1.205 79 E HN 0.427 nan 8.360 nan 0.000 0.414 80 L N 3.186 124.392 121.223 -0.028 0.000 2.319 80 L HA 0.546 4.920 4.340 0.057 0.000 0.267 80 L C -0.423 176.452 176.870 0.008 0.000 1.011 80 L CA -0.623 54.235 54.840 0.030 0.000 0.818 80 L CB 1.554 43.656 42.059 0.072 0.000 1.316 80 L HN 0.462 nan 8.230 nan 0.000 0.432 81 K N 1.509 121.929 120.400 0.034 0.000 2.413 81 K HA 0.700 5.054 4.320 0.057 0.000 0.257 81 K C -1.506 175.123 176.600 0.048 0.000 0.946 81 K CA -0.476 55.830 56.287 0.030 0.000 0.823 81 K CB 1.058 33.572 32.500 0.024 0.000 1.109 81 K HN 0.414 nan 8.250 nan 0.000 0.427 82 I N 5.607 126.203 120.570 0.043 0.000 2.377 82 I HA 0.388 4.592 4.170 0.057 0.000 0.293 82 I C -0.497 175.644 176.117 0.041 0.000 0.987 82 I CA -0.341 60.986 61.300 0.046 0.000 1.185 82 I CB 1.496 39.521 38.000 0.042 0.000 1.341 82 I HN 0.486 nan 8.210 nan 0.000 0.455 83 I N 5.723 126.320 120.570 0.044 0.000 2.478 83 I HA 0.656 4.860 4.170 0.057 0.000 0.287 83 I C 0.655 176.796 176.117 0.039 0.000 1.042 83 I CA -0.572 60.751 61.300 0.039 0.000 1.067 83 I CB 1.473 39.497 38.000 0.040 0.000 1.233 83 I HN 0.885 nan 8.210 nan 0.000 0.431 84 A N 5.643 128.482 122.820 0.033 0.000 5.483 84 A HA -0.337 4.017 4.320 0.057 0.000 0.309 84 A C 0.604 178.208 177.584 0.033 0.000 1.898 84 A CA 1.803 53.859 52.037 0.031 0.000 0.716 84 A CB -1.215 17.803 19.000 0.031 0.000 1.309 84 A HN 0.865 nan 8.150 nan 0.000 0.380 85 N N 0.824 119.545 118.700 0.035 0.000 2.346 85 N HA 0.356 5.130 4.740 0.057 0.000 0.225 85 N C -0.410 175.131 175.510 0.052 0.000 1.144 85 N CA 0.380 53.453 53.050 0.038 0.000 0.837 85 N CB 0.113 38.621 38.487 0.035 0.000 1.069 85 N HN 0.470 nan 8.380 nan 0.000 0.487 86 K N 0.114 120.548 120.400 0.057 0.000 2.477 86 K HA 0.743 5.097 4.320 0.057 0.000 0.255 86 K C -1.298 175.351 176.600 0.082 0.000 0.952 86 K CA -0.791 55.541 56.287 0.075 0.000 0.826 86 K CB 2.303 34.847 32.500 0.073 0.000 1.331 86 K HN -0.044 nan 8.250 nan 0.000 0.437 87 A N 1.251 124.135 122.820 0.106 0.000 2.423 87 A HA 0.567 4.921 4.320 0.057 0.000 0.304 87 A C -1.445 176.219 177.584 0.134 0.000 1.104 87 A CA -0.545 51.559 52.037 0.111 0.000 0.757 87 A CB 1.522 20.589 19.000 0.113 0.000 1.313 87 A HN 0.737 nan 8.150 nan 0.000 0.423 88 E N 1.308 121.582 120.200 0.124 0.000 2.210 88 E HA 0.438 4.822 4.350 0.057 0.000 0.266 88 E C -1.571 175.105 176.600 0.128 0.000 0.883 88 E CA -0.550 55.936 56.400 0.142 0.000 0.761 88 E CB 1.454 31.242 29.700 0.146 0.000 1.156 88 E HN 0.654 nan 8.360 nan 0.000 0.412 89 L N 7.281 128.580 121.223 0.128 0.000 2.385 89 L HA 0.164 4.539 4.340 0.057 0.000 0.285 89 L C 0.836 177.778 176.870 0.120 0.000 1.125 89 L CA -0.182 54.724 54.840 0.110 0.000 0.890 89 L CB 0.152 42.250 42.059 0.065 0.000 1.251 89 L HN 0.851 nan 8.230 nan 0.000 0.445 90 L N 3.794 125.091 121.223 0.123 0.000 2.027 90 L HA -0.020 4.354 4.340 0.057 0.000 0.206 90 L C 0.773 177.809 176.870 0.276 0.000 1.074 90 L CA 1.292 56.227 54.840 0.158 0.000 0.745 90 L CB -0.157 41.951 42.059 0.083 0.000 0.898 90 L HN 0.612 nan 8.230 nan 0.000 0.433 91 R N -0.715 119.957 120.500 0.288 0.000 2.626 91 R HA 0.575 4.950 4.340 0.057 0.000 0.274 91 R C -1.775 174.703 176.300 0.298 0.000 1.031 91 R CA -0.676 55.716 56.100 0.487 0.000 0.898 91 R CB 2.588 33.349 30.300 0.767 0.000 1.222 91 R HN -0.159 nan 8.270 nan 0.000 0.455 92 L N 3.050 124.305 121.223 0.054 0.000 2.596 92 L HA 0.493 4.867 4.340 0.057 0.000 0.265 92 L C -2.109 174.388 176.870 -0.621 0.000 0.962 92 L CA -0.430 54.293 54.840 -0.196 0.000 0.891 92 L CB 1.358 43.360 42.059 -0.094 0.000 1.248 92 L HN 0.624 nan 8.230 nan 0.000 0.410 93 Y N 4.829 124.786 120.300 -0.572 0.000 2.479 93 Y HA 0.732 5.315 4.550 0.055 0.000 0.338 93 Y C -0.723 174.908 175.900 -0.447 0.000 1.055 93 Y CA -0.748 57.070 58.100 -0.470 0.000 1.023 93 Y CB 2.150 40.386 38.460 -0.374 0.000 1.287 93 Y HN 0.433 nan 8.280 nan 0.000 0.447 94 L N 1.831 122.985 121.223 -0.114 0.000 2.301 94 L HA 0.596 4.970 4.340 0.057 0.000 0.264 94 L C -0.619 176.236 176.870 -0.024 0.000 1.016 94 L CA -1.492 53.292 54.840 -0.094 0.000 0.821 94 L CB 1.806 43.797 42.059 -0.115 0.000 1.346 94 L HN 0.458 nan 8.230 nan 0.000 0.429 95 K N 1.486 121.879 120.400 -0.011 0.000 2.451 95 K HA 0.042 4.396 4.320 0.057 0.000 0.280 95 K C -1.681 174.857 176.600 -0.103 0.000 1.020 95 K CA -1.188 55.103 56.287 0.006 0.000 1.008 95 K CB 0.597 33.148 32.500 0.085 0.000 0.917 95 K HN 0.255 nan 8.250 nan 0.000 0.478 96 P HA -0.228 nan 4.420 nan 0.000 0.217 96 P C 0.235 177.188 177.300 -0.579 0.000 1.151 96 P CA 1.415 64.021 63.100 -0.824 0.000 0.849 96 P CB 0.240 31.199 31.700 -1.235 0.000 0.787 97 E N -2.254 117.752 120.200 -0.324 0.000 2.265 97 E HA -0.155 4.229 4.350 0.057 0.000 0.196 97 E C 1.138 177.518 176.600 -0.367 0.000 0.996 97 E CA 1.029 57.246 56.400 -0.306 0.000 0.832 97 E CB -0.867 28.683 29.700 -0.250 0.000 0.756 97 E HN 0.485 nan 8.360 nan 0.000 0.491 98 Y N 0.420 120.603 120.300 -0.194 0.000 2.458 98 Y HA 0.121 4.704 4.550 0.056 0.000 0.256 98 Y C 0.817 176.631 175.900 -0.143 0.000 1.159 98 Y CA -0.087 57.931 58.100 -0.137 0.000 1.261 98 Y CB 0.118 38.512 38.460 -0.110 0.000 1.119 98 Y HN -0.061 nan 8.280 nan 0.000 0.524 99 T N -2.808 111.687 114.554 -0.098 0.000 2.766 99 T HA -0.003 4.382 4.350 0.057 0.000 0.295 99 T C 0.540 175.250 174.700 0.017 0.000 1.024 99 T CA -0.002 62.042 62.100 -0.092 0.000 1.018 99 T CB 0.531 69.309 68.868 -0.150 0.000 1.002 99 T HN 0.483 nan 8.240 nan 0.000 0.532 100 H N -0.282 118.732 119.070 -0.095 0.000 2.899 100 H HA -0.137 4.452 4.556 0.056 0.000 0.282 100 H C 0.239 175.544 175.328 -0.039 0.000 1.198 100 H CA 1.285 57.301 56.048 -0.053 0.000 1.140 100 H CB -1.110 28.627 29.762 -0.041 0.000 1.317 100 H HN 0.820 nan 8.280 nan 0.000 0.375 101 K N 0.328 120.755 120.400 0.045 0.000 2.469 101 K HA 0.095 4.449 4.320 0.057 0.000 0.204 101 K C 0.995 177.612 176.600 0.029 0.000 1.047 101 K CA -0.113 56.202 56.287 0.047 0.000 1.072 101 K CB 0.864 33.390 32.500 0.043 0.000 0.863 101 K HN 0.040 nan 8.250 nan 0.000 0.530 102 K N -0.502 119.899 120.400 0.002 0.000 3.512 102 K HA -0.190 4.164 4.320 0.057 0.000 0.309 102 K C 0.726 177.345 176.600 0.031 0.000 1.350 102 K CA 0.694 56.997 56.287 0.027 0.000 0.960 102 K CB -2.175 30.348 32.500 0.038 0.000 1.290 102 K HN 0.253 nan 8.250 nan 0.000 0.454 103 I N -0.318 120.253 120.570 0.001 0.000 2.353 103 I HA -0.135 4.069 4.170 0.057 0.000 0.248 103 I C 2.444 178.540 176.117 -0.035 0.000 1.119 103 I CA 1.655 62.956 61.300 0.001 0.000 1.417 103 I CB -0.223 37.782 38.000 0.008 0.000 1.078 103 I HN 0.358 nan 8.210 nan 0.000 0.421 104 G N 1.028 109.743 108.800 -0.143 0.000 2.421 104 G HA2 -0.304 3.690 3.960 0.057 0.000 0.216 104 G HA3 -0.304 3.690 3.960 0.057 0.000 0.216 104 G C 1.668 176.618 174.900 0.083 0.000 1.171 104 G CA 0.925 45.865 45.100 -0.266 0.000 0.775 104 G HN 0.294 nan 8.290 nan 0.000 0.543 105 K N -0.203 120.350 120.400 0.255 0.000 2.074 105 K HA -0.120 4.235 4.320 0.057 0.000 0.209 105 K C 2.506 179.219 176.600 0.188 0.000 1.048 105 K CA 1.881 58.368 56.287 0.333 0.000 0.926 105 K CB -0.363 32.274 32.500 0.227 0.000 0.713 105 K HN 0.272 nan 8.250 nan 0.000 0.444 106 T N 1.410 116.037 114.554 0.122 0.000 2.746 106 T HA -0.087 4.297 4.350 0.057 0.000 0.267 106 T C 1.719 176.483 174.700 0.107 0.000 1.039 106 T CA 1.399 63.557 62.100 0.097 0.000 1.142 106 T CB -0.117 68.796 68.868 0.075 0.000 0.866 106 T HN 0.152 nan 8.240 nan 0.000 0.444 107 L N 0.384 121.671 121.223 0.105 0.000 2.017 107 L HA -0.051 4.323 4.340 0.057 0.000 0.208 107 L C 2.427 179.388 176.870 0.153 0.000 1.073 107 L CA 0.808 55.720 54.840 0.119 0.000 0.745 107 L CB -0.595 41.520 42.059 0.094 0.000 0.894 107 L HN 0.208 nan 8.230 nan 0.000 0.432 108 L N -0.203 121.139 121.223 0.198 0.000 2.042 108 L HA -0.222 4.153 4.340 0.057 0.000 0.210 108 L C 2.325 179.300 176.870 0.175 0.000 1.076 108 L CA 1.754 56.738 54.840 0.239 0.000 0.749 108 L CB -0.376 41.883 42.059 0.333 0.000 0.893 108 L HN 0.111 nan 8.230 nan 0.000 0.432 109 L N -0.889 120.419 121.223 0.142 0.000 2.083 109 L HA -0.157 4.217 4.340 0.057 0.000 0.209 109 L C 2.663 179.578 176.870 0.075 0.000 1.083 109 L CA 0.959 55.858 54.840 0.098 0.000 0.752 109 L CB -0.676 41.432 42.059 0.082 0.000 0.899 109 L HN 0.308 nan 8.230 nan 0.000 0.433 110 E N 0.254 120.507 120.200 0.088 0.000 2.051 110 E HA -0.201 4.183 4.350 0.057 0.000 0.192 110 E C 2.304 178.946 176.600 0.071 0.000 0.991 110 E CA 1.438 57.886 56.400 0.079 0.000 0.799 110 E CB -0.181 29.578 29.700 0.098 0.000 0.748 110 E HN 0.449 nan 8.360 nan 0.000 0.449 111 A N 1.379 124.254 122.820 0.092 0.000 1.902 111 A HA -0.222 4.132 4.320 0.057 0.000 0.217 111 A C 2.038 179.636 177.584 0.023 0.000 1.181 111 A CA 1.690 53.776 52.037 0.082 0.000 0.623 111 A CB -0.492 18.582 19.000 0.123 0.000 0.818 111 A HN 0.228 nan 8.150 nan 0.000 0.443 112 E N -0.607 119.599 120.200 0.011 0.000 2.106 112 E HA -0.203 4.182 4.350 0.057 0.000 0.192 112 E C 2.075 178.597 176.600 -0.130 0.000 0.984 112 E CA 1.333 57.664 56.400 -0.115 0.000 0.806 112 E CB -0.118 29.541 29.700 -0.067 0.000 0.750 112 E HN 0.708 nan 8.360 nan 0.000 0.458 113 K N 0.918 121.290 120.400 -0.045 0.000 2.057 113 K HA -0.109 4.245 4.320 0.057 0.000 0.207 113 K C 1.015 177.593 176.600 -0.036 0.000 1.049 113 K CA 0.701 56.967 56.287 -0.034 0.000 0.931 113 K CB -0.031 32.471 32.500 0.002 0.000 0.714 113 K HN -0.041 nan 8.250 nan 0.000 0.440 117 K N 1.714 122.090 120.400 -0.040 0.000 2.097 117 K HA -0.053 4.302 4.320 0.057 0.000 0.206 117 K C 1.083 177.676 176.600 -0.012 0.000 1.049 117 K CA 1.536 57.813 56.287 -0.018 0.000 0.933 117 K CB 0.115 32.610 32.500 -0.008 0.000 0.717 117 K HN 0.080 nan 8.250 nan 0.000 0.442 118 K N -0.878 119.512 120.400 -0.016 0.000 2.444 118 K HA 0.054 4.408 4.320 0.057 0.000 0.193 118 K C 0.687 177.285 176.600 -0.004 0.000 1.024 118 K CA 0.522 56.806 56.287 -0.005 0.000 1.077 118 K CB 0.509 33.010 32.500 0.001 0.000 0.833 118 K HN 0.468 nan 8.250 nan 0.000 0.517 119 G N 1.963 110.756 108.800 -0.013 0.000 2.143 119 G HA2 -0.265 3.730 3.960 0.057 0.000 0.249 119 G HA3 -0.265 3.730 3.960 0.057 0.000 0.249 119 G C 0.085 174.988 174.900 0.004 0.000 0.981 119 G CA -0.203 44.895 45.100 -0.003 0.000 0.665 119 G HN 0.250 nan 8.290 nan 0.000 0.528 120 I N 0.987 121.551 120.570 -0.010 0.000 2.379 120 I HA 0.276 4.480 4.170 0.057 0.000 0.290 120 I C 1.534 177.669 176.117 0.030 0.000 1.063 120 I CA -0.224 61.083 61.300 0.012 0.000 1.351 120 I CB 0.912 38.915 38.000 0.006 0.000 1.410 120 I HN 0.028 nan 8.210 nan 0.000 0.505 121 L N 5.630 126.916 121.223 0.104 0.000 2.693 121 L HA 0.365 4.739 4.340 0.057 0.000 0.235 121 L C 0.485 177.530 176.870 0.292 0.000 1.127 121 L CA 0.226 55.190 54.840 0.207 0.000 0.914 121 L CB 0.048 42.177 42.059 0.117 0.000 1.193 121 L HN 0.603 nan 8.230 nan 0.000 0.502 122 E N -0.265 120.076 120.200 0.236 0.000 2.308 122 E HA 0.404 4.788 4.350 0.057 0.000 0.275 122 E C -1.827 174.897 176.600 0.207 0.000 0.890 122 E CA -0.518 55.979 56.400 0.162 0.000 0.754 122 E CB 2.901 32.648 29.700 0.079 0.000 1.207 122 E HN 0.011 nan 8.360 nan 0.000 0.426 123 C N 4.730 124.145 119.300 0.193 0.000 2.609 123 C HA 0.776 5.270 4.460 0.057 0.000 0.313 123 C C -1.287 173.848 174.990 0.241 0.000 1.175 123 C CA -0.402 58.768 59.018 0.253 0.000 1.434 123 C CB 0.680 28.656 27.740 0.393 0.000 2.005 123 C HN 0.924 nan 8.230 nan 0.000 0.471 124 R N 4.110 124.745 120.500 0.224 0.000 2.836 124 R HA 0.938 5.312 4.340 0.057 0.000 0.269 124 R C -1.940 174.432 176.300 0.120 0.000 1.010 124 R CA -0.564 55.641 56.100 0.175 0.000 0.930 124 R CB 1.686 32.047 30.300 0.102 0.000 1.218 124 R HN 0.859 nan 8.270 nan 0.000 0.473 125 L N -2.010 119.219 121.223 0.010 0.000 2.720 125 L HA 0.596 4.970 4.340 0.057 0.000 0.261 125 L C -1.796 175.078 176.870 0.008 0.000 1.046 125 L CA -1.061 53.781 54.840 0.003 0.000 0.886 125 L CB 1.381 43.238 42.059 -0.336 0.000 1.493 125 L HN 0.640 nan 8.230 nan 0.000 0.407 126 Y N 0.537 120.834 120.300 -0.004 0.000 2.328 126 Y HA 0.765 5.348 4.550 0.055 0.000 0.336 126 Y C -0.429 175.530 175.900 0.099 0.000 0.960 126 Y CA -1.015 57.127 58.100 0.071 0.000 1.134 126 Y CB 2.360 40.884 38.460 0.107 0.000 1.166 126 Y HN 0.581 nan 8.280 nan 0.000 0.464 127 V N 4.544 124.611 119.914 0.254 0.000 2.540 127 V HA 0.280 4.434 4.120 0.057 0.000 0.302 127 V C -0.459 175.808 176.094 0.288 0.000 1.035 127 V CA -0.620 61.862 62.300 0.304 0.000 0.873 127 V CB 1.207 33.247 31.823 0.360 0.000 0.992 127 V HN 0.784 nan 8.190 nan 0.000 0.428 128 H N 6.215 125.395 119.070 0.182 0.000 3.070 128 H HA 0.071 4.664 4.556 0.061 0.000 0.313 128 H C 1.494 176.837 175.328 0.026 0.000 0.997 128 H CA 1.081 57.171 56.048 0.070 0.000 1.438 128 H CB 0.880 30.663 29.762 0.035 0.000 1.455 128 H HN 0.844 nan 8.280 nan 0.000 0.575 129 R N 3.337 123.699 120.500 -0.229 0.000 2.170 129 R HA -0.163 4.211 4.340 0.057 0.000 0.242 129 R C 0.872 177.166 176.300 -0.009 0.000 1.145 129 R CA 1.723 57.705 56.100 -0.196 0.000 0.984 129 R CB -0.047 29.878 30.300 -0.625 0.000 0.869 129 R HN 0.637 nan 8.270 nan 0.000 0.455 130 Q N 0.469 120.375 119.800 0.176 0.000 2.360 130 Q HA 0.058 4.432 4.340 0.057 0.000 0.202 130 Q C -0.163 175.824 176.000 -0.022 0.000 0.915 130 Q CA -0.178 55.657 55.803 0.052 0.000 0.943 130 Q CB 0.282 29.027 28.738 0.012 0.000 1.064 130 Q HN 0.203 nan 8.270 nan 0.000 0.511 131 N N 0.462 119.186 118.700 0.041 0.000 2.739 131 N HA 0.051 4.825 4.740 0.057 0.000 0.266 131 N C 0.042 175.568 175.510 0.028 0.000 1.168 131 N CA 0.124 53.140 53.050 -0.056 0.000 1.055 131 N CB 0.541 39.007 38.487 -0.035 0.000 1.393 131 N HN -0.074 nan 8.380 nan 0.000 0.514 132 S N 1.015 116.702 115.700 -0.020 0.000 2.406 132 S HA -0.070 4.434 4.470 0.057 0.000 0.228 132 S C 1.917 176.545 174.600 0.046 0.000 1.020 132 S CA 0.450 58.693 58.200 0.071 0.000 0.965 132 S CB 0.111 63.328 63.200 0.028 0.000 0.798 132 S HN 0.393 nan 8.310 nan 0.000 0.488 133 V N 1.730 121.599 119.914 -0.076 0.000 2.233 133 V HA -0.193 3.962 4.120 0.057 0.000 0.247 133 V C 2.619 178.656 176.094 -0.096 0.000 1.050 133 V CA 2.189 64.433 62.300 -0.094 0.000 1.010 133 V CB -1.430 30.290 31.823 -0.173 0.000 0.637 133 V HN 0.579 nan 8.190 nan 0.000 0.444 134 G N -1.405 107.325 108.800 -0.117 0.000 2.404 134 G HA2 -0.296 3.698 3.960 0.057 0.000 0.215 134 G HA3 -0.296 3.698 3.960 0.057 0.000 0.215 134 G C 1.597 176.491 174.900 -0.011 0.000 1.174 134 G CA 0.927 45.935 45.100 -0.153 0.000 0.780 134 G HN 0.471 nan 8.290 nan 0.000 0.537 135 F N 2.778 122.760 119.950 0.054 0.000 2.120 135 F HA -0.209 4.354 4.527 0.059 0.000 0.300 135 F C 3.044 178.829 175.800 -0.024 0.000 1.095 135 F CA 2.210 60.302 58.000 0.153 0.000 1.249 135 F CB -0.123 38.989 39.000 0.187 0.000 0.995 135 F HN 0.276 nan 8.300 nan 0.000 0.480 136 S N 0.104 115.752 115.700 -0.086 0.000 2.355 136 S HA -0.269 4.235 4.470 0.057 0.000 0.222 136 S C 2.083 176.216 174.600 -0.778 0.000 1.031 136 S CA 1.024 58.830 58.200 -0.656 0.000 0.993 136 S CB -1.688 61.365 63.200 -0.245 0.000 0.859 136 S HN 0.536 nan 8.310 nan 0.000 0.453 137 F N 1.770 121.394 119.950 -0.543 0.000 2.091 137 F HA -0.182 4.379 4.527 0.057 0.000 0.299 137 F C 2.106 177.628 175.800 -0.463 0.000 1.103 137 F CA 1.692 59.388 58.000 -0.507 0.000 1.228 137 F CB -0.509 38.167 39.000 -0.540 0.000 0.984 137 F HN 0.131 nan 8.300 nan 0.000 0.477 138 Y N 0.012 120.081 120.300 -0.385 0.000 2.114 138 Y HA -0.270 4.313 4.550 0.055 0.000 0.284 138 Y C 2.476 178.210 175.900 -0.277 0.000 1.143 138 Y CA 1.848 59.709 58.100 -0.398 0.000 1.135 138 Y CB -1.764 36.457 38.460 -0.398 0.000 0.980 138 Y HN 0.434 nan 8.280 nan 0.000 0.499 139 Y N -0.478 119.684 120.300 -0.229 0.000 2.352 139 Y HA -0.020 4.563 4.550 0.056 0.000 0.292 139 Y C 1.875 177.665 175.900 -0.182 0.000 1.136 139 Y CA 0.894 58.852 58.100 -0.236 0.000 1.227 139 Y CB -0.678 37.547 38.460 -0.393 0.000 0.991 139 Y HN -0.115 nan 8.280 nan 0.000 0.545 140 K N 0.530 120.699 120.400 -0.384 0.000 2.362 140 K HA -0.045 4.309 4.320 0.057 0.000 0.200 140 K C 0.491 176.960 176.600 -0.219 0.000 1.046 140 K CA 0.856 57.002 56.287 -0.234 0.000 0.952 140 K CB -0.085 32.218 32.500 -0.328 0.000 0.753 140 K HN 0.400 nan 8.250 nan 0.000 0.466 141 N N -0.025 118.509 118.700 -0.276 0.000 2.389 141 N HA 0.061 4.836 4.740 0.057 0.000 0.260 141 N C 0.048 175.502 175.510 -0.095 0.000 1.191 141 N CA 0.432 53.354 53.050 -0.214 0.000 0.885 141 N CB 1.540 39.789 38.487 -0.398 0.000 1.162 141 N HN 0.298 nan 8.380 nan 0.000 0.512 142 G N 0.575 109.320 108.800 -0.091 0.000 2.141 142 G HA2 -0.269 3.725 3.960 0.057 0.000 0.242 142 G HA3 -0.269 3.725 3.960 0.057 0.000 0.242 142 G C -0.151 174.578 174.900 -0.284 0.000 0.982 142 G CA -0.278 44.712 45.100 -0.184 0.000 0.662 142 G HN 0.276 nan 8.290 nan 0.000 0.527 143 F N 0.990 120.869 119.950 -0.118 0.000 2.385 143 F HA 0.640 5.203 4.527 0.060 0.000 0.336 143 F C 0.918 176.642 175.800 -0.128 0.000 1.100 143 F CA -0.127 57.798 58.000 -0.125 0.000 1.116 143 F CB 1.326 40.256 39.000 -0.117 0.000 1.166 143 F HN -0.124 nan 8.300 nan 0.000 0.511 144 K N 1.996 122.418 120.400 0.037 0.000 2.371 144 K HA 0.525 4.879 4.320 0.057 0.000 0.251 144 K C -1.309 175.280 176.600 -0.019 0.000 0.934 144 K CA -1.040 55.228 56.287 -0.031 0.000 0.798 144 K CB 2.615 35.073 32.500 -0.070 0.000 1.204 144 K HN 0.249 nan 8.250 nan 0.000 0.427 145 V N 3.269 123.152 119.914 -0.052 0.000 2.572 145 V HA -0.015 4.139 4.120 0.057 0.000 0.291 145 V C 0.806 176.890 176.094 -0.017 0.000 1.039 145 V CA 0.601 62.877 62.300 -0.040 0.000 1.055 145 V CB 0.709 32.446 31.823 -0.143 0.000 0.969 145 V HN 0.814 nan 8.190 nan 0.000 0.482 146 E N 2.259 122.462 120.200 0.006 0.000 2.572 146 E HA 0.266 4.650 4.350 0.057 0.000 0.220 146 E C -0.194 176.417 176.600 0.019 0.000 0.945 146 E CA 0.058 56.459 56.400 0.001 0.000 1.070 146 E CB 1.207 30.900 29.700 -0.012 0.000 1.090 146 E HN 0.833 nan 8.360 nan 0.000 0.506 147 D N -0.377 120.053 120.400 0.049 0.000 2.804 147 D HA 0.133 4.807 4.640 0.057 0.000 0.309 147 D C -1.367 174.994 176.300 0.101 0.000 1.311 147 D CA -0.075 53.958 54.000 0.055 0.000 0.765 147 D CB 0.981 41.785 40.800 0.006 0.000 1.293 147 D HN -0.032 nan 8.370 nan 0.000 0.434 148 T N -1.410 113.177 114.554 0.054 0.000 2.906 148 T HA 0.725 5.109 4.350 0.057 0.000 0.295 148 T C -1.455 173.241 174.700 -0.008 0.000 1.075 148 T CA -0.772 61.331 62.100 0.004 0.000 1.005 148 T CB 2.089 70.918 68.868 -0.064 0.000 1.136 148 T HN 0.295 nan 8.240 nan 0.000 0.498 149 D N -0.353 120.045 120.400 -0.003 0.000 2.478 149 D HA 0.538 5.212 4.640 0.057 0.000 0.240 149 D C 0.911 177.234 176.300 0.038 0.000 1.364 149 D CA 1.064 55.105 54.000 0.067 0.000 0.987 149 D CB 0.738 41.668 40.800 0.216 0.000 1.328 149 D HN 1.112 nan 8.370 nan 0.000 0.584 150 G N 2.917 111.716 108.800 -0.002 0.000 2.574 150 G HA2 -0.347 3.647 3.960 0.057 0.000 0.286 150 G HA3 -0.347 3.647 3.960 0.057 0.000 0.286 150 G C 1.269 176.092 174.900 -0.129 0.000 1.212 150 G CA 0.798 45.880 45.100 -0.030 0.000 0.979 150 G HN 1.194 nan 8.290 nan 0.000 0.557 151 S N 0.355 115.955 115.700 -0.167 0.000 2.453 151 S HA 0.113 4.617 4.470 0.057 0.000 0.231 151 S C 0.649 174.934 174.600 -0.524 0.000 1.005 151 S CA 1.649 59.614 58.200 -0.391 0.000 0.949 151 S CB -0.082 62.822 63.200 -0.492 0.000 0.774 151 S HN 0.645 nan 8.310 nan 0.000 0.510 152 D N 0.888 121.125 120.400 -0.271 0.000 2.313 152 D HA 0.436 5.110 4.640 0.057 0.000 0.247 152 D C -0.756 175.422 176.300 -0.203 0.000 1.094 152 D CA -0.296 53.614 54.000 -0.150 0.000 0.925 152 D CB 0.418 41.309 40.800 0.152 0.000 1.188 152 D HN 0.256 nan 8.370 nan 0.000 0.430 153 F N 0.553 120.501 119.950 -0.005 0.000 2.421 153 F HA 0.384 4.948 4.527 0.061 0.000 0.337 153 F C 0.911 176.656 175.800 -0.092 0.000 1.105 153 F CA -0.742 57.252 58.000 -0.009 0.000 1.049 153 F CB 1.008 40.073 39.000 0.107 0.000 1.139 153 F HN -0.009 nan 8.300 nan 0.000 0.479 157 K N 3.323 123.565 120.400 -0.263 0.000 2.443 157 K HA 0.474 4.828 4.320 0.057 0.000 0.252 157 K C -1.286 174.947 176.600 -0.611 0.000 0.933 157 K CA -0.713 55.179 56.287 -0.659 0.000 0.792 157 K CB 1.527 33.211 32.500 -1.361 0.000 1.185 157 K HN 0.389 nan 8.250 nan 0.000 0.425 158 K N 2.724 122.753 120.400 -0.620 0.000 2.208 158 K HA 0.379 4.733 4.320 0.057 0.000 0.247 158 K C -1.063 175.100 176.600 -0.729 0.000 0.953 158 K CA -0.744 55.235 56.287 -0.513 0.000 0.837 158 K CB 1.304 33.665 32.500 -0.232 0.000 1.131 158 K HN 0.407 nan 8.250 nan 0.000 0.431 159 Y N 0.000 120.256 120.300 -0.073 0.000 2.660 159 Y HA 0.000 4.584 4.550 0.057 0.000 0.201 159 Y CA 0.000 58.065 58.100 -0.059 0.000 1.940 159 Y CB 0.000 38.432 38.460 -0.047 0.000 1.050 159 Y HN 0.000 nan 8.280 nan 0.000 0.758