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 3i1m_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 T N 1.747 116.301 114.554 -0.000 0.000 2.720 2 T HA 0.191 4.541 4.350 0.000 0.000 0.255 2 T C 1.790 176.490 174.700 -0.000 0.000 1.021 2 T CA 0.733 62.833 62.100 -0.000 0.000 1.145 2 T CB -0.107 68.761 68.868 0.000 0.000 1.036 2 T HN 1.744 nan 8.240 nan 0.000 0.479 3 V N 1.670 121.584 119.914 -0.000 0.000 2.287 3 V HA -0.250 3.870 4.120 0.000 0.000 0.248 3 V C 2.352 178.446 176.094 0.000 0.000 1.053 3 V CA 2.104 64.404 62.300 -0.000 0.000 1.027 3 V CB -1.059 30.764 31.823 -0.000 0.000 0.646 3 V HN 0.790 nan 8.190 nan 0.000 0.447 4 N N 0.403 119.103 118.700 0.000 0.000 2.094 4 N HA -0.233 4.507 4.740 0.000 0.000 0.191 4 N C 2.012 177.523 175.510 0.000 0.000 1.023 4 N CA 2.188 55.238 53.050 0.000 0.000 0.857 4 N CB -0.381 38.106 38.487 0.000 0.000 1.013 4 N HN 0.700 nan 8.380 nan 0.000 0.426 5 Q N -0.726 119.074 119.800 0.000 0.000 2.020 5 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 5 Q C 1.895 177.895 176.000 0.000 0.000 0.982 5 Q CA 1.100 56.903 55.803 0.000 0.000 0.838 5 Q CB -0.161 28.577 28.738 0.000 0.000 0.899 5 Q HN 0.289 nan 8.270 nan 0.000 0.423 6 L N -0.046 121.177 121.223 0.000 0.000 2.127 6 L HA -0.195 4.145 4.340 0.000 0.000 0.211 6 L C 2.178 179.048 176.870 0.000 0.000 1.089 6 L CA 1.205 56.045 54.840 0.000 0.000 0.757 6 L CB -0.553 41.507 42.059 0.000 0.000 0.899 6 L HN 0.076 nan 8.230 nan 0.000 0.434 7 V N -0.987 118.928 119.914 0.000 0.000 2.515 7 V HA -0.253 3.867 4.120 0.000 0.000 0.250 7 V C 2.517 178.611 176.094 0.001 0.000 1.058 7 V CA 1.557 63.857 62.300 0.000 0.000 1.064 7 V CB -0.649 31.174 31.823 0.000 0.000 0.675 7 V HN 0.422 nan 8.190 nan 0.000 0.461 8 R N 0.593 121.093 120.500 0.001 0.000 2.051 8 R HA 0.021 4.361 4.340 0.000 0.000 0.225 8 R C 1.525 177.825 176.300 0.001 0.000 1.155 8 R CA 0.797 56.898 56.100 0.001 0.000 0.945 8 R CB -0.118 30.183 30.300 0.001 0.000 0.840 8 R HN 0.276 nan 8.270 nan 0.000 0.432 9 K N 2.846 123.247 120.400 0.001 0.000 2.354 9 K HA 0.234 4.554 4.320 0.000 0.000 0.257 9 K C -2.418 174.183 176.600 0.001 0.000 1.062 9 K CA -2.058 54.230 56.287 0.001 0.000 0.971 9 K CB 1.186 33.686 32.500 0.001 0.000 1.305 9 K HN -0.061 nan 8.250 nan 0.000 0.449 10 P HA 0.046 nan 4.420 nan 0.000 0.271 10 P C -0.669 176.632 177.300 0.001 0.000 1.218 10 P CA -0.068 63.032 63.100 0.001 0.000 0.780 10 P CB 0.660 32.360 31.700 0.001 0.000 0.901 11 R N 0.954 121.454 120.500 0.000 0.000 2.698 11 R HA 0.429 4.769 4.340 0.000 0.000 0.266 11 R C 0.233 176.533 176.300 0.000 0.000 1.026 11 R CA 0.177 56.277 56.100 0.000 0.000 1.102 11 R CB 0.081 30.381 30.300 -0.000 0.000 0.978 11 R HN 0.569 nan 8.270 nan 0.000 0.436 12 A N 2.313 125.133 122.820 0.000 0.000 2.449 12 A HA 0.466 4.786 4.320 0.000 0.000 0.302 12 A C -0.876 176.708 177.584 -0.000 0.000 1.048 12 A CA -0.853 51.184 52.037 0.000 0.000 0.708 12 A CB 1.620 20.621 19.000 0.001 0.000 1.274 12 A HN 0.614 nan 8.150 nan 0.000 0.410 13 R N 1.240 121.740 120.500 -0.000 0.000 2.441 13 R HA 0.358 4.698 4.340 0.000 0.000 0.284 13 R C 0.104 176.403 176.300 -0.000 0.000 1.070 13 R CA -0.212 55.888 56.100 -0.001 0.000 1.047 13 R CB 0.431 30.730 30.300 -0.001 0.000 1.016 13 R HN 0.697 nan 8.270 nan 0.000 0.477 14 K N 3.010 123.409 120.400 -0.001 0.000 2.416 14 K HA 0.179 4.499 4.320 0.000 0.000 0.283 14 K C -0.400 176.200 176.600 -0.001 0.000 1.037 14 K CA -0.702 55.584 56.287 -0.001 0.000 0.995 14 K CB 0.487 32.986 32.500 -0.001 0.000 0.938 14 K HN 0.198 nan 8.250 nan 0.000 0.475 15 V N 1.605 121.519 119.914 0.000 0.000 3.376 15 V HA 0.247 4.367 4.120 0.000 0.000 0.303 15 V C 0.497 176.590 176.094 -0.001 0.000 1.100 15 V CA -0.465 61.836 62.300 0.000 0.000 1.126 15 V CB 0.756 32.581 31.823 0.003 0.000 1.085 15 V HN 0.945 nan 8.190 nan 0.000 0.480 16 A N 2.245 125.063 122.820 -0.002 0.000 2.291 16 A HA 0.679 4.999 4.320 0.000 0.000 0.311 16 A C -0.240 177.341 177.584 -0.006 0.000 1.224 16 A CA -0.907 51.126 52.037 -0.006 0.000 0.821 16 A CB 0.609 19.604 19.000 -0.009 0.000 1.172 16 A HN 0.967 nan 8.150 nan 0.000 0.494 17 K N 1.872 122.269 120.400 -0.006 0.000 2.258 17 K HA 0.505 4.825 4.320 0.000 0.000 0.284 17 K C 0.266 176.856 176.600 -0.017 0.000 1.051 17 K CA 0.040 56.323 56.287 -0.006 0.000 0.923 17 K CB 1.204 33.704 32.500 -0.000 0.000 1.046 17 K HN 0.550 nan 8.250 nan 0.000 0.474 18 S N 1.904 117.591 115.700 -0.022 0.000 2.593 18 S HA 0.053 4.523 4.470 0.000 0.000 0.269 18 S C 0.294 174.863 174.600 -0.052 0.000 1.334 18 S CA -0.491 57.687 58.200 -0.037 0.000 1.015 18 S CB 0.583 63.760 63.200 -0.038 0.000 0.912 18 S HN 0.756 nan 8.310 nan 0.000 0.541 19 N N 0.438 119.093 118.700 -0.076 0.000 2.327 19 N HA 0.226 4.966 4.740 0.000 0.000 0.231 19 N C -0.694 174.704 175.510 -0.187 0.000 1.130 19 N CA -0.010 52.976 53.050 -0.106 0.000 0.845 19 N CB -0.075 38.351 38.487 -0.102 0.000 1.073 19 N HN 0.626 nan 8.380 nan 0.000 0.496 20 V N -1.962 117.860 119.914 -0.153 0.000 2.944 20 V HA 0.394 4.514 4.120 0.000 0.000 0.259 20 V C -2.638 173.455 176.094 -0.001 0.000 0.849 20 V CA -1.036 61.151 62.300 -0.189 0.000 0.976 20 V CB 1.233 32.931 31.823 -0.209 0.000 0.997 20 V HN -0.099 nan 8.190 nan 0.000 0.498 21 P HA 0.361 nan 4.420 nan 0.000 0.267 21 P C 0.869 177.950 177.300 -0.365 0.000 1.289 21 P CA 0.359 63.389 63.100 -0.117 0.000 0.866 21 P CB 0.627 32.265 31.700 -0.102 0.000 1.309 22 A N 1.285 123.919 122.820 -0.311 0.000 2.512 22 A HA 0.044 4.364 4.320 0.000 0.000 0.278 22 A C 0.673 178.048 177.584 -0.349 0.000 1.128 22 A CA -0.082 51.586 52.037 -0.615 0.000 0.818 22 A CB -1.347 17.398 19.000 -0.425 0.000 1.044 22 A HN 0.148 nan 8.150 nan 0.000 0.526 23 L N 1.949 122.916 121.223 -0.427 0.000 3.106 23 L HA -0.319 4.021 4.340 0.000 0.000 0.435 23 L C 1.587 178.446 176.870 -0.019 0.000 1.483 23 L CA 2.424 57.217 54.840 -0.078 0.000 0.762 23 L CB -0.213 41.957 42.059 0.185 0.000 0.805 23 L HN 1.049 nan 8.230 nan 0.000 0.877 24 E N -0.880 119.337 120.200 0.028 0.000 3.708 24 E HA -0.353 3.997 4.350 0.000 0.000 0.307 24 E C 0.628 177.234 176.600 0.011 0.000 0.696 24 E CA 0.869 57.285 56.400 0.027 0.000 1.048 24 E CB -1.408 28.310 29.700 0.030 0.000 1.556 24 E HN 1.297 nan 8.360 nan 0.000 0.448 25 A N -0.641 122.178 122.820 -0.001 0.000 2.136 25 A HA -0.238 4.082 4.320 0.000 0.000 0.274 25 A C 0.397 177.982 177.584 0.002 0.000 1.388 25 A CA 1.316 53.351 52.037 -0.002 0.000 0.741 25 A CB -2.386 16.613 19.000 -0.002 0.000 1.173 25 A HN 0.752 nan 8.150 nan 0.000 0.329 26 C N -0.755 118.548 119.300 0.005 0.000 2.771 26 C HA 0.849 5.309 4.460 0.000 0.000 0.333 26 C C -0.418 174.577 174.990 0.008 0.000 1.267 26 C CA -1.064 57.958 59.018 0.007 0.000 1.721 26 C CB 0.702 28.448 27.740 0.009 0.000 2.222 26 C HN 0.509 nan 8.230 nan 0.000 0.485 27 P HA 0.005 nan 4.420 nan 0.000 0.220 27 P C 0.065 177.373 177.300 0.013 0.000 1.148 27 P CA 1.590 64.693 63.100 0.005 0.000 0.803 27 P CB 0.083 31.784 31.700 0.001 0.000 0.782 28 Q N -2.803 117.006 119.800 0.015 0.000 2.943 28 Q HA 0.344 4.684 4.340 0.000 0.000 0.305 28 Q C -1.562 174.443 176.000 0.010 0.000 0.873 28 Q CA -0.742 55.073 55.803 0.021 0.000 0.773 28 Q CB 1.066 29.816 28.738 0.020 0.000 1.501 28 Q HN -0.114 nan 8.270 nan 0.000 0.442 29 K N 0.591 120.992 120.400 0.000 0.000 2.502 29 K HA 0.510 4.830 4.320 0.000 0.000 0.257 29 K C -0.952 175.640 176.600 -0.014 0.000 0.938 29 K CA -0.820 55.462 56.287 -0.008 0.000 0.819 29 K CB 3.361 35.852 32.500 -0.015 0.000 1.333 29 K HN 0.617 nan 8.250 nan 0.000 0.434 30 R N 0.851 121.348 120.500 -0.006 0.000 2.357 30 R HA 0.462 4.802 4.340 0.000 0.000 0.296 30 R C -0.364 175.930 176.300 -0.011 0.000 1.052 30 R CA -0.057 56.039 56.100 -0.008 0.000 0.988 30 R CB 0.926 31.226 30.300 -0.001 0.000 1.025 30 R HN 0.837 nan 8.270 nan 0.000 0.469 31 G N 0.723 109.512 108.800 -0.018 0.000 2.921 31 G HA2 0.413 4.373 3.960 0.000 0.000 0.291 31 G HA3 0.413 4.373 3.960 0.000 0.000 0.291 31 G C -0.464 174.426 174.900 -0.016 0.000 1.370 31 G CA -0.571 44.516 45.100 -0.021 0.000 0.847 31 G HN 0.391 nan 8.290 nan 0.000 0.532 32 V N -0.515 119.389 119.914 -0.018 0.000 3.451 32 V HA 0.134 4.254 4.120 0.000 0.000 0.288 32 V C 0.971 177.046 176.094 -0.031 0.000 1.502 32 V CA 0.068 62.365 62.300 -0.005 0.000 1.026 32 V CB -0.736 31.099 31.823 0.020 0.000 0.840 32 V HN 1.707 nan 8.190 nan 0.000 0.437 33 C N 0.765 120.030 119.300 -0.059 0.000 1.678 33 C HA -0.213 4.247 4.460 0.000 0.000 0.199 33 C C 1.607 176.518 174.990 -0.131 0.000 0.913 33 C CA 0.248 59.208 59.018 -0.098 0.000 3.269 33 C CB -2.843 24.826 27.740 -0.117 0.000 1.861 33 C HN 0.599 nan 8.230 nan 0.000 0.218 34 T N 2.741 117.217 114.554 -0.131 0.000 2.595 34 T HA -0.102 4.248 4.350 0.000 0.000 0.264 34 T C 1.005 175.560 174.700 -0.241 0.000 1.058 34 T CA 1.858 63.863 62.100 -0.159 0.000 1.166 34 T CB -0.082 68.724 68.868 -0.104 0.000 0.863 34 T HN 0.926 nan 8.240 nan 0.000 0.415 35 R N 0.545 120.859 120.500 -0.310 0.000 2.621 35 R HA 0.650 4.990 4.340 0.000 0.000 0.292 35 R C -1.581 174.324 176.300 -0.658 0.000 0.969 35 R CA -0.567 55.174 56.100 -0.599 0.000 0.887 35 R CB 1.924 31.675 30.300 -0.914 0.000 1.180 35 R HN 0.061 nan 8.270 nan 0.000 0.450 36 V N 4.398 123.947 119.914 -0.609 0.000 2.347 36 V HA 0.435 4.555 4.120 0.000 0.000 0.280 36 V C -0.648 175.272 176.094 -0.291 0.000 1.021 36 V CA -0.308 61.777 62.300 -0.359 0.000 0.847 36 V CB 0.423 32.158 31.823 -0.147 0.000 0.990 36 V HN 0.635 nan 8.190 nan 0.000 0.444 37 Y N 2.189 122.480 120.300 -0.015 0.000 2.773 37 Y HA 0.774 5.324 4.550 0.000 0.000 0.323 37 Y C 0.502 176.392 175.900 -0.016 0.000 1.183 37 Y CA -1.071 57.022 58.100 -0.013 0.000 1.144 37 Y CB 2.681 41.130 38.460 -0.018 0.000 1.340 37 Y HN 0.526 nan 8.280 nan 0.000 0.531 38 T N -1.061 113.602 114.554 0.181 0.000 2.956 38 T HA 0.659 5.010 4.350 0.000 0.000 0.312 38 T C -0.793 173.925 174.700 0.030 0.000 1.151 38 T CA -0.473 61.667 62.100 0.067 0.000 1.024 38 T CB 1.693 70.584 68.868 0.038 0.000 1.140 38 T HN 0.850 nan 8.240 nan 0.000 0.473 39 T N -0.928 113.638 114.554 0.020 0.000 2.654 39 T HA 0.863 5.213 4.350 0.000 0.000 0.289 39 T C -0.123 174.590 174.700 0.020 0.000 1.062 39 T CA -0.294 61.812 62.100 0.010 0.000 1.041 39 T CB 1.307 70.183 68.868 0.014 0.000 1.417 39 T HN 1.274 nan 8.240 nan 0.000 0.510 40 T N -0.289 114.277 114.554 0.019 0.000 2.908 40 T HA 0.841 5.191 4.350 0.000 0.000 0.290 40 T C -2.748 171.972 174.700 0.034 0.000 1.034 40 T CA -1.547 60.568 62.100 0.025 0.000 1.010 40 T CB 1.561 70.437 68.868 0.014 0.000 1.068 40 T HN 0.687 nan 8.240 nan 0.000 0.481 41 P HA 0.495 nan 4.420 nan 0.000 0.325 41 P C -0.987 176.331 177.300 0.030 0.000 1.298 41 P CA -0.915 62.211 63.100 0.043 0.000 0.771 41 P CB 1.027 32.760 31.700 0.054 0.000 1.389 42 K N 0.258 120.675 120.400 0.029 0.000 2.276 42 K HA 0.105 4.425 4.320 0.000 0.000 0.283 42 K C 0.735 177.345 176.600 0.017 0.000 1.044 42 K CA -0.116 56.184 56.287 0.021 0.000 0.944 42 K CB 0.428 32.940 32.500 0.020 0.000 1.012 42 K HN 0.275 nan 8.250 nan 0.000 0.472 43 K N 1.326 121.734 120.400 0.013 0.000 3.999 43 K HA -0.319 4.001 4.320 0.000 0.000 0.269 43 K C -0.991 175.615 176.600 0.012 0.000 0.686 43 K CA 2.362 58.655 56.287 0.011 0.000 1.053 43 K CB -2.499 30.006 32.500 0.009 0.000 0.744 43 K HN 0.566 nan 8.250 nan 0.000 0.793 44 P HA -0.159 nan 4.420 nan 0.000 0.215 44 P C -0.180 177.128 177.300 0.014 0.000 1.157 44 P CA 1.636 64.742 63.100 0.011 0.000 0.868 44 P CB -0.222 31.484 31.700 0.010 0.000 0.788 45 N N -0.511 118.200 118.700 0.017 0.000 2.347 45 N HA 0.298 5.038 4.740 0.000 0.000 0.253 45 N C -0.117 175.406 175.510 0.022 0.000 1.274 45 N CA -0.110 52.953 53.050 0.022 0.000 0.941 45 N CB 0.377 38.881 38.487 0.029 0.000 1.200 45 N HN -0.001 nan 8.380 nan 0.000 0.514 46 S N -0.727 114.988 115.700 0.025 0.000 2.548 46 S HA 0.710 5.180 4.470 0.000 0.000 0.278 46 S C -1.732 172.885 174.600 0.028 0.000 1.150 46 S CA -0.279 57.936 58.200 0.024 0.000 0.907 46 S CB 1.130 64.340 63.200 0.017 0.000 1.108 46 S HN 0.824 nan 8.310 nan 0.000 0.459 47 A N 2.301 125.139 122.820 0.030 0.000 2.526 47 A HA 0.698 5.018 4.320 0.000 0.000 0.306 47 A C -2.396 175.205 177.584 0.029 0.000 1.088 47 A CA -0.569 51.487 52.037 0.032 0.000 0.600 47 A CB 0.249 19.278 19.000 0.048 0.000 1.423 47 A HN 1.017 nan 8.150 nan 0.000 0.582 48 L N 0.884 122.124 121.223 0.027 0.000 2.495 48 L HA 0.529 4.869 4.340 0.000 0.000 0.248 48 L C -0.167 176.714 176.870 0.017 0.000 1.229 48 L CA -0.061 54.790 54.840 0.018 0.000 0.942 48 L CB 0.613 42.677 42.059 0.008 0.000 1.242 48 L HN 0.590 nan 8.230 nan 0.000 0.484 49 R N 1.285 121.801 120.500 0.027 0.000 2.491 49 R HA 0.334 4.674 4.340 0.000 0.000 0.283 49 R C -0.184 176.062 176.300 -0.090 0.000 1.072 49 R CA -0.337 55.766 56.100 0.004 0.000 1.048 49 R CB 0.270 30.632 30.300 0.104 0.000 0.983 49 R HN 0.082 nan 8.270 nan 0.000 0.450 50 K N 1.828 122.096 120.400 -0.220 0.000 2.234 50 K HA 0.402 4.722 4.320 0.000 0.000 0.282 50 K C -0.337 176.049 176.600 -0.357 0.000 1.039 50 K CA -0.377 55.798 56.287 -0.185 0.000 0.928 50 K CB 1.046 33.518 32.500 -0.046 0.000 1.039 50 K HN 0.406 nan 8.250 nan 0.000 0.470 51 V N -1.192 118.625 119.914 -0.163 0.000 3.084 51 V HA 0.726 4.846 4.120 0.000 0.000 0.311 51 V C -0.934 175.098 176.094 -0.104 0.000 1.311 51 V CA -1.191 61.023 62.300 -0.143 0.000 1.062 51 V CB 1.716 33.519 31.823 -0.032 0.000 1.113 51 V HN 0.933 nan 8.190 nan 0.000 0.468 52 C N -0.819 118.434 119.300 -0.079 0.000 3.097 52 C HA 0.605 5.065 4.460 0.000 0.000 0.422 52 C C -0.587 174.357 174.990 -0.077 0.000 0.999 52 C CA -0.797 58.152 59.018 -0.116 0.000 1.235 52 C CB 0.077 27.720 27.740 -0.161 0.000 1.615 52 C HN 0.994 nan 8.230 nan 0.000 0.553 53 R N 1.624 122.080 120.500 -0.074 0.000 2.570 53 R HA 0.552 4.892 4.340 0.000 0.000 0.277 53 R C -0.557 175.695 176.300 -0.081 0.000 1.039 53 R CA 0.260 56.332 56.100 -0.046 0.000 1.065 53 R CB 0.717 31.005 30.300 -0.021 0.000 0.964 53 R HN 0.709 nan 8.270 nan 0.000 0.428 54 V N 3.928 123.804 119.914 -0.063 0.000 2.577 54 V HA 0.218 4.338 4.120 0.000 0.000 0.294 54 V C -0.299 175.765 176.094 -0.051 0.000 1.052 54 V CA -0.806 61.452 62.300 -0.070 0.000 0.891 54 V CB 1.543 33.316 31.823 -0.082 0.000 1.017 54 V HN 0.695 nan 8.190 nan 0.000 0.436 55 R N 4.444 124.923 120.500 -0.035 0.000 2.389 55 R HA 0.571 4.911 4.340 0.000 0.000 0.295 55 R C -0.701 175.594 176.300 -0.009 0.000 1.075 55 R CA -0.256 55.836 56.100 -0.013 0.000 1.005 55 R CB 0.566 30.861 30.300 -0.009 0.000 0.987 55 R HN 0.676 nan 8.270 nan 0.000 0.452 56 L N 2.401 123.631 121.223 0.011 0.000 2.431 56 L HA 0.170 4.510 4.340 0.000 0.000 0.260 56 L C 1.918 178.804 176.870 0.028 0.000 1.098 56 L CA -0.389 54.460 54.840 0.014 0.000 0.800 56 L CB 1.377 43.455 42.059 0.031 0.000 1.210 56 L HN 0.778 nan 8.230 nan 0.000 0.465 57 T N -0.100 114.468 114.554 0.024 0.000 2.788 57 T HA -0.147 4.203 4.350 0.000 0.000 0.268 57 T C 1.417 176.139 174.700 0.037 0.000 1.044 57 T CA 1.882 63.996 62.100 0.023 0.000 1.139 57 T CB -0.242 68.637 68.868 0.018 0.000 0.867 57 T HN 0.758 nan 8.240 nan 0.000 0.454 58 N N 0.465 119.210 118.700 0.075 0.000 2.521 58 N HA 0.201 4.941 4.740 0.000 0.000 0.188 58 N C 1.435 176.986 175.510 0.070 0.000 1.146 58 N CA 1.297 54.411 53.050 0.106 0.000 0.893 58 N CB -0.459 38.145 38.487 0.194 0.000 0.975 58 N HN 0.649 nan 8.380 nan 0.000 0.451 59 G N -0.883 107.937 108.800 0.033 0.000 2.313 59 G HA2 -0.233 3.728 3.960 0.000 0.000 0.215 59 G HA3 -0.233 3.728 3.960 0.000 0.000 0.215 59 G C -0.083 174.758 174.900 -0.097 0.000 1.023 59 G CA -0.181 44.874 45.100 -0.076 0.000 0.626 59 G HN 0.265 nan 8.290 nan 0.000 0.503 60 F N 2.034 121.967 119.950 -0.029 0.000 2.595 60 F HA 0.465 4.992 4.527 0.000 0.000 0.359 60 F C 1.013 176.782 175.800 -0.051 0.000 1.147 60 F CA 0.921 58.900 58.000 -0.035 0.000 1.341 60 F CB 0.696 39.669 39.000 -0.045 0.000 1.104 60 F HN 0.182 nan 8.300 nan 0.000 0.603 61 E N 2.595 122.877 120.200 0.136 0.000 2.145 61 E HA 0.525 4.875 4.350 0.000 0.000 0.262 61 E C -1.694 174.935 176.600 0.048 0.000 0.883 61 E CA -0.594 55.841 56.400 0.057 0.000 0.748 61 E CB 1.568 31.284 29.700 0.026 0.000 1.140 61 E HN 0.467 nan 8.360 nan 0.000 0.417 62 V N 3.599 123.503 119.914 -0.018 0.000 2.823 62 V HA 0.466 4.586 4.120 0.000 0.000 0.312 62 V C -0.409 175.663 176.094 -0.036 0.000 1.072 62 V CA -0.453 61.825 62.300 -0.036 0.000 0.937 62 V CB 2.150 33.864 31.823 -0.183 0.000 1.013 62 V HN 0.776 nan 8.190 nan 0.000 0.430 63 T N 4.059 118.634 114.554 0.036 0.000 2.884 63 T HA 0.474 4.824 4.350 0.000 0.000 0.298 63 T C -0.147 174.604 174.700 0.084 0.000 0.998 63 T CA 0.647 62.776 62.100 0.049 0.000 1.124 63 T CB 0.701 69.616 68.868 0.079 0.000 0.931 63 T HN 1.118 nan 8.240 nan 0.000 0.531 64 S N 3.224 118.950 115.700 0.043 0.000 2.634 64 S HA 0.566 5.036 4.470 0.000 0.000 0.296 64 S C -1.521 173.098 174.600 0.032 0.000 1.104 64 S CA -0.806 57.440 58.200 0.077 0.000 0.920 64 S CB 1.116 64.338 63.200 0.035 0.000 1.111 64 S HN 0.735 nan 8.310 nan 0.000 0.493 65 Y N 2.503 122.718 120.300 -0.140 0.000 2.310 65 Y HA 0.626 5.176 4.550 0.000 0.000 0.326 65 Y C -0.365 175.424 175.900 -0.183 0.000 1.151 65 Y CA -0.571 57.388 58.100 -0.235 0.000 1.195 65 Y CB 0.805 38.936 38.460 -0.548 0.000 1.210 65 Y HN 0.559 nan 8.280 nan 0.000 0.483 66 I N 6.440 126.781 120.570 -0.382 0.000 2.412 66 I HA 0.333 4.503 4.170 0.000 0.000 0.279 66 I C 0.717 176.849 176.117 0.025 0.000 1.063 66 I CA -0.574 60.635 61.300 -0.152 0.000 1.193 66 I CB 0.442 38.263 38.000 -0.299 0.000 1.370 66 I HN 0.781 nan 8.210 nan 0.000 0.479 67 G N 3.460 112.497 108.800 0.394 0.000 2.634 67 G HA2 0.560 4.520 3.960 0.000 0.000 0.255 67 G HA3 0.560 4.520 3.960 0.000 0.000 0.255 67 G C 0.280 175.450 174.900 0.450 0.000 1.205 67 G CA 0.432 45.897 45.100 0.609 0.000 0.884 67 G HN 0.952 nan 8.290 nan 0.000 0.549 68 G N -0.767 108.263 108.800 0.382 0.000 2.707 68 G HA2 -0.082 3.878 3.960 0.000 0.000 0.686 68 G HA3 -0.082 3.878 3.960 0.000 0.000 0.686 68 G C -0.423 174.503 174.900 0.043 0.000 1.315 68 G CA -0.384 44.750 45.100 0.057 0.000 0.832 68 G HN 0.773 nan 8.290 nan 0.000 0.573 69 E N 0.710 120.886 120.200 -0.041 0.000 2.001 69 E HA 0.508 4.858 4.350 0.000 0.000 0.279 69 E C 0.600 177.193 176.600 -0.011 0.000 1.045 69 E CA 0.352 56.740 56.400 -0.021 0.000 0.833 69 E CB 0.887 30.561 29.700 -0.045 0.000 1.077 69 E HN 2.074 nan 8.360 nan 0.000 0.397 70 G N 3.039 111.834 108.800 -0.008 0.000 2.784 70 G HA2 -0.008 3.952 3.960 0.000 0.000 0.686 70 G HA3 -0.008 3.952 3.960 0.000 0.000 0.686 70 G C -1.028 173.899 174.900 0.045 0.000 1.156 70 G CA -0.596 44.480 45.100 -0.041 0.000 0.757 70 G HN 0.830 nan 8.290 nan 0.000 0.642 71 H N -0.405 118.666 119.070 0.001 0.000 3.043 71 H HA 0.618 5.174 4.556 0.000 0.000 0.317 71 H C 0.647 175.973 175.328 -0.003 0.000 1.321 71 H CA -0.177 55.874 56.048 0.005 0.000 1.243 71 H CB 0.099 29.863 29.762 0.003 0.000 1.924 71 H HN 0.597 nan 8.280 nan 0.000 0.527 72 N N 1.661 120.524 118.700 0.272 0.000 2.187 72 N HA -0.016 4.724 4.740 0.000 0.000 0.191 72 N C -0.311 175.378 175.510 0.298 0.000 1.057 72 N CA 0.280 53.444 53.050 0.190 0.000 0.913 72 N CB -0.171 38.375 38.487 0.098 0.000 1.089 72 N HN 0.548 nan 8.380 nan 0.000 0.472 73 L N 2.283 123.597 121.223 0.153 0.000 3.147 73 L HA -0.202 4.139 4.340 0.000 0.000 0.550 73 L C 0.319 177.225 176.870 0.060 0.000 1.001 73 L CA 1.000 55.867 54.840 0.045 0.000 1.283 73 L CB -1.203 40.751 42.059 -0.175 0.000 1.248 73 L HN 0.878 nan 8.230 nan 0.000 0.613 74 Q N 2.192 121.998 119.800 0.010 0.000 2.983 74 Q HA 0.391 4.732 4.340 0.000 0.000 0.366 74 Q C 0.595 176.556 176.000 -0.066 0.000 0.772 74 Q CA -0.322 55.471 55.803 -0.017 0.000 0.857 74 Q CB 1.005 29.749 28.738 0.010 0.000 1.286 74 Q HN 0.318 nan 8.270 nan 0.000 0.489 75 E N 0.954 121.103 120.200 -0.086 0.000 2.831 75 E HA -0.314 4.036 4.350 0.000 0.000 0.227 75 E C 1.695 178.111 176.600 -0.306 0.000 0.895 75 E CA 2.645 58.937 56.400 -0.180 0.000 1.313 75 E CB -1.266 28.408 29.700 -0.043 0.000 1.338 75 E HN 0.672 nan 8.360 nan 0.000 0.485 76 H N 0.267 119.314 119.070 -0.039 0.000 2.396 76 H HA 0.207 4.763 4.556 0.000 0.000 0.330 76 H C 0.311 175.614 175.328 -0.041 0.000 1.271 76 H CA 0.999 57.024 56.048 -0.038 0.000 1.927 76 H CB -0.005 29.741 29.762 -0.027 0.000 1.537 76 H HN 0.219 nan 8.280 nan 0.000 0.627 77 S N 0.188 115.959 115.700 0.120 0.000 2.969 77 S HA -0.120 4.350 4.470 0.000 0.000 0.856 77 S C -0.475 174.136 174.600 0.019 0.000 0.942 77 S CA -0.050 58.175 58.200 0.041 0.000 1.387 77 S CB -0.989 62.215 63.200 0.006 0.000 0.992 77 S HN 0.318 nan 8.310 nan 0.000 0.268 78 V N 5.120 125.042 119.914 0.013 0.000 2.364 78 V HA 0.608 4.728 4.120 0.000 0.000 0.272 78 V C 0.899 176.989 176.094 -0.005 0.000 1.036 78 V CA -0.263 62.039 62.300 0.004 0.000 0.880 78 V CB 0.576 32.402 31.823 0.005 0.000 0.991 78 V HN 0.775 nan 8.190 nan 0.000 0.460 79 I N 2.488 123.049 120.570 -0.015 0.000 3.436 79 I HA 0.727 4.897 4.170 0.000 0.000 0.296 79 I C -1.298 174.812 176.117 -0.013 0.000 1.143 79 I CA -1.259 60.031 61.300 -0.018 0.000 1.009 79 I CB 2.258 40.237 38.000 -0.036 0.000 1.301 79 I HN 0.386 nan 8.210 nan 0.000 0.503 80 L N 2.825 124.044 121.223 -0.007 0.000 2.454 80 L HA 0.502 4.842 4.340 0.000 0.000 0.258 80 L C -0.441 176.434 176.870 0.009 0.000 1.025 80 L CA -0.261 54.579 54.840 -0.000 0.000 0.901 80 L CB 0.908 42.971 42.059 0.006 0.000 1.210 80 L HN 0.548 nan 8.230 nan 0.000 0.457 81 I N 3.165 123.733 120.570 -0.004 0.000 2.754 81 I HA 0.072 4.242 4.170 0.000 0.000 0.285 81 I C 1.066 177.219 176.117 0.059 0.000 1.166 81 I CA 0.464 61.771 61.300 0.012 0.000 1.417 81 I CB 0.789 38.738 38.000 -0.084 0.000 1.382 81 I HN 0.846 nan 8.210 nan 0.000 0.588 82 R N 4.710 125.290 120.500 0.134 0.000 2.573 82 R HA 0.308 4.648 4.340 0.000 0.000 0.224 82 R C 0.304 176.684 176.300 0.134 0.000 0.904 82 R CA 0.613 56.781 56.100 0.113 0.000 0.995 82 R CB 0.461 30.809 30.300 0.080 0.000 1.430 82 R HN 0.870 nan 8.270 nan 0.000 0.631 83 G N -0.328 108.615 108.800 0.237 0.000 2.663 83 G HA2 0.319 4.279 3.960 0.000 0.000 0.686 83 G HA3 0.319 4.279 3.960 0.000 0.000 0.686 83 G C -0.041 174.852 174.900 -0.010 0.000 1.246 83 G CA -0.472 44.686 45.100 0.097 0.000 0.795 83 G HN 1.063 nan 8.290 nan 0.000 0.627 84 G N -0.358 108.376 108.800 -0.110 0.000 3.067 84 G HA2 0.478 4.438 3.960 0.000 0.000 0.686 84 G HA3 0.478 4.438 3.960 0.000 0.000 0.686 84 G C -0.024 174.865 174.900 -0.019 0.000 1.119 84 G CA 0.560 45.584 45.100 -0.128 0.000 0.790 84 G HN 2.218 nan 8.290 nan 0.000 0.605 85 R N -0.436 120.034 120.500 -0.050 0.000 2.527 85 R HA 0.841 5.181 4.340 0.000 0.000 0.243 85 R C -0.418 175.928 176.300 0.077 0.000 1.206 85 R CA -0.606 55.493 56.100 -0.000 0.000 1.134 85 R CB 1.200 31.469 30.300 -0.053 0.000 1.347 85 R HN 0.797 nan 8.270 nan 0.000 0.580 86 V N 1.586 121.520 119.914 0.034 0.000 2.564 86 V HA 0.147 4.267 4.120 0.000 0.000 0.259 86 V C -0.811 175.286 176.094 0.005 0.000 0.936 86 V CA -0.957 61.340 62.300 -0.005 0.000 0.867 86 V CB 0.662 32.453 31.823 -0.054 0.000 1.076 86 V HN 0.824 nan 8.190 nan 0.000 0.476 87 K N 0.558 120.956 120.400 -0.004 0.000 2.250 87 K HA 0.359 4.679 4.320 0.000 0.000 0.277 87 K C -0.147 176.461 176.600 0.014 0.000 1.091 87 K CA 0.345 56.634 56.287 0.003 0.000 1.046 87 K CB 0.506 33.002 32.500 -0.006 0.000 0.982 87 K HN 0.439 nan 8.250 nan 0.000 0.429 88 D N 0.951 121.367 120.400 0.028 0.000 3.320 88 D HA -0.037 4.603 4.640 0.000 0.000 0.607 88 D C -1.090 175.243 176.300 0.055 0.000 0.353 88 D CA -0.029 53.995 54.000 0.040 0.000 1.055 88 D CB -0.104 40.725 40.800 0.048 0.000 1.333 88 D HN 0.345 nan 8.370 nan 0.000 0.266 89 L N 2.931 124.195 121.223 0.069 0.000 2.321 89 L HA 0.501 4.841 4.340 0.000 0.000 0.272 89 L C -2.389 174.517 176.870 0.061 0.000 1.050 89 L CA -1.335 53.554 54.840 0.081 0.000 0.893 89 L CB 0.339 42.479 42.059 0.134 0.000 1.272 89 L HN -0.091 nan 8.230 nan 0.000 0.435 90 P HA 0.347 nan 4.420 nan 0.000 0.271 90 P C 0.918 178.246 177.300 0.047 0.000 1.220 90 P CA 0.360 63.483 63.100 0.037 0.000 0.768 90 P CB 1.221 32.938 31.700 0.029 0.000 0.848 91 G N 1.546 110.374 108.800 0.046 0.000 2.254 91 G HA2 -0.196 3.764 3.960 0.000 0.000 0.225 91 G HA3 -0.196 3.764 3.960 0.000 0.000 0.225 91 G C -0.114 174.840 174.900 0.090 0.000 1.003 91 G CA -0.214 44.924 45.100 0.063 0.000 0.622 91 G HN 0.510 nan 8.290 nan 0.000 0.507 92 V N 1.969 121.936 119.914 0.088 0.000 2.389 92 V HA 0.513 4.633 4.120 0.000 0.000 0.264 92 V C 1.179 177.319 176.094 0.076 0.000 1.049 92 V CA 0.131 62.504 62.300 0.121 0.000 0.932 92 V CB 1.053 32.956 31.823 0.133 0.000 1.011 92 V HN 0.410 nan 8.190 nan 0.000 0.475 93 R N 3.265 123.809 120.500 0.074 0.000 2.509 93 R HA 0.332 4.672 4.340 0.000 0.000 0.297 93 R C -0.854 175.153 176.300 -0.488 0.000 0.951 93 R CA 0.016 55.955 56.100 -0.268 0.000 1.103 93 R CB 0.688 30.685 30.300 -0.505 0.000 1.283 93 R HN 0.720 nan 8.270 nan 0.000 0.534 94 Y N -1.184 119.175 120.300 0.098 0.000 2.588 94 Y HA 0.459 5.009 4.550 0.000 0.000 0.343 94 Y C 0.181 176.192 175.900 0.185 0.000 1.065 94 Y CA -1.317 56.865 58.100 0.136 0.000 1.038 94 Y CB 1.529 40.024 38.460 0.059 0.000 1.297 94 Y HN -0.135 nan 8.280 nan 0.000 0.467 95 H N -0.150 119.034 119.070 0.190 0.000 2.710 95 H HA 0.412 4.968 4.556 0.000 0.000 0.361 95 H C -0.800 174.591 175.328 0.106 0.000 1.175 95 H CA -0.896 55.240 56.048 0.148 0.000 1.206 95 H CB 2.472 32.277 29.762 0.072 0.000 1.750 95 H HN 0.701 nan 8.280 nan 0.000 0.553 96 T N -0.422 114.239 114.554 0.177 0.000 3.336 96 T HA 0.157 4.507 4.350 0.000 0.000 0.384 96 T C 0.266 175.008 174.700 0.069 0.000 1.704 96 T CA -0.734 61.414 62.100 0.081 0.000 1.334 96 T CB -0.794 68.079 68.868 0.010 0.000 1.131 96 T HN 0.295 nan 8.240 nan 0.000 0.684 97 V N 3.956 123.909 119.914 0.064 0.000 3.215 97 V HA -0.173 3.947 4.120 0.000 0.000 0.260 97 V C 0.968 177.084 176.094 0.036 0.000 0.981 97 V CA 0.576 62.897 62.300 0.036 0.000 1.127 97 V CB -1.378 30.457 31.823 0.020 0.000 0.736 97 V HN 0.719 nan 8.190 nan 0.000 0.436 98 R N 4.104 124.636 120.500 0.053 0.000 2.458 98 R HA 0.323 4.663 4.340 0.000 0.000 0.303 98 R C 1.322 177.658 176.300 0.060 0.000 1.013 98 R CA 0.778 56.924 56.100 0.076 0.000 1.026 98 R CB -0.009 30.380 30.300 0.148 0.000 0.948 98 R HN 1.066 nan 8.270 nan 0.000 0.417 99 G N 0.426 109.256 108.800 0.051 0.000 2.183 99 G HA2 -0.149 3.811 3.960 0.000 0.000 0.168 99 G HA3 -0.149 3.811 3.960 0.000 0.000 0.168 99 G C -0.167 174.750 174.900 0.029 0.000 1.008 99 G CA -0.121 45.005 45.100 0.044 0.000 0.677 99 G HN 0.844 nan 8.290 nan 0.000 0.498 100 A N -0.118 122.716 122.820 0.023 0.000 2.365 100 A HA 0.999 5.319 4.320 0.000 0.000 0.318 100 A C 0.685 178.277 177.584 0.013 0.000 1.091 100 A CA 0.328 52.375 52.037 0.016 0.000 0.763 100 A CB 1.445 20.453 19.000 0.012 0.000 1.248 100 A HN 1.486 nan 8.150 nan 0.000 0.442 101 L N 0.612 121.841 121.223 0.010 0.000 6.783 101 L HA -0.260 4.080 4.340 0.000 0.000 0.053 101 L C 0.795 177.671 176.870 0.010 0.000 2.106 101 L CA 2.244 57.088 54.840 0.008 0.000 1.534 101 L CB -1.171 40.890 42.059 0.004 0.000 2.866 101 L HN 0.829 nan 8.230 nan 0.000 1.099 102 D N -0.637 119.768 120.400 0.008 0.000 2.328 102 D HA 0.135 4.775 4.640 0.000 0.000 0.226 102 D C 0.392 176.700 176.300 0.013 0.000 1.066 102 D CA 0.394 54.400 54.000 0.011 0.000 0.861 102 D CB -0.263 40.544 40.800 0.010 0.000 0.912 102 D HN 0.343 nan 8.370 nan 0.000 0.521 103 C N 1.419 120.726 119.300 0.013 0.000 2.325 103 C HA 0.445 4.905 4.460 0.000 0.000 0.347 103 C C 1.162 176.174 174.990 0.036 0.000 1.263 103 C CA -0.716 58.313 59.018 0.017 0.000 1.806 103 C CB -0.696 27.050 27.740 0.009 0.000 2.405 103 C HN 0.312 nan 8.230 nan 0.000 0.537 104 S N 4.385 120.115 115.700 0.051 0.000 2.572 104 S HA 0.398 4.868 4.470 0.000 0.000 0.262 104 S C 0.431 175.073 174.600 0.070 0.000 1.375 104 S CA 0.506 58.742 58.200 0.060 0.000 0.996 104 S CB 0.386 63.630 63.200 0.073 0.000 0.892 104 S HN 1.193 nan 8.310 nan 0.000 0.562 105 G N 0.672 109.513 108.800 0.068 0.000 2.371 105 G HA2 0.532 4.492 3.960 0.000 0.000 0.326 105 G HA3 0.532 4.492 3.960 0.000 0.000 0.326 105 G C -0.513 174.440 174.900 0.088 0.000 1.127 105 G CA -0.774 44.376 45.100 0.084 0.000 0.885 105 G HN 0.867 nan 8.290 nan 0.000 0.477 106 V N 1.268 121.252 119.914 0.117 0.000 2.720 106 V HA -0.018 4.102 4.120 0.000 0.000 0.307 106 V C 0.985 177.104 176.094 0.041 0.000 1.071 106 V CA 0.210 62.558 62.300 0.080 0.000 1.199 106 V CB 0.671 32.528 31.823 0.057 0.000 0.900 106 V HN 0.789 nan 8.190 nan 0.000 0.494 107 K N 3.927 124.339 120.400 0.020 0.000 2.297 107 K HA 0.162 4.483 4.320 0.000 0.000 0.286 107 K C 0.478 177.077 176.600 -0.003 0.000 1.053 107 K CA -0.108 56.186 56.287 0.011 0.000 0.940 107 K CB 0.254 32.757 32.500 0.006 0.000 1.019 107 K HN 0.828 nan 8.250 nan 0.000 0.475 108 D N 0.987 121.389 120.400 0.003 0.000 2.653 108 D HA -0.192 4.448 4.640 0.000 0.000 0.184 108 D C -0.406 175.890 176.300 -0.006 0.000 0.993 108 D CA 0.845 54.843 54.000 -0.002 0.000 1.027 108 D CB -0.319 40.477 40.800 -0.008 0.000 1.089 108 D HN 0.599 nan 8.370 nan 0.000 0.447 109 R N 1.221 121.714 120.500 -0.011 0.000 2.486 109 R HA -0.014 4.326 4.340 0.000 0.000 0.303 109 R C 1.305 177.610 176.300 0.009 0.000 0.958 109 R CA 0.824 56.913 56.100 -0.018 0.000 1.077 109 R CB 0.339 30.622 30.300 -0.028 0.000 0.921 109 R HN 0.294 nan 8.270 nan 0.000 0.406 110 K N 2.381 122.785 120.400 0.006 0.000 2.440 110 K HA 0.123 4.443 4.320 0.000 0.000 0.207 110 K C 0.002 176.616 176.600 0.024 0.000 1.112 110 K CA 0.060 56.356 56.287 0.016 0.000 1.036 110 K CB 1.030 33.536 32.500 0.009 0.000 0.935 110 K HN 0.489 nan 8.250 nan 0.000 0.564 111 Q N 0.496 120.312 119.800 0.026 0.000 2.333 111 Q HA 0.408 4.748 4.340 0.000 0.000 0.268 111 Q C -0.726 175.316 176.000 0.071 0.000 1.007 111 Q CA -0.366 55.459 55.803 0.037 0.000 0.810 111 Q CB 2.058 30.811 28.738 0.024 0.000 1.264 111 Q HN 0.281 nan 8.270 nan 0.000 0.452 112 A N 2.677 125.543 122.820 0.077 0.000 2.800 112 A HA -0.258 4.062 4.320 0.000 0.000 0.292 112 A C 0.935 178.617 177.584 0.164 0.000 1.474 112 A CA 1.019 53.121 52.037 0.109 0.000 0.744 112 A CB -1.272 17.809 19.000 0.136 0.000 1.044 112 A HN 0.964 nan 8.150 nan 0.000 0.489 113 R N 0.152 120.723 120.500 0.119 0.000 2.148 113 R HA -0.081 4.259 4.340 0.000 0.000 0.227 113 R C 2.510 178.880 176.300 0.117 0.000 1.103 113 R CA 1.313 57.493 56.100 0.133 0.000 0.983 113 R CB -0.252 30.096 30.300 0.081 0.000 0.874 113 R HN 0.788 nan 8.270 nan 0.000 0.451 114 S N 1.161 116.902 115.700 0.069 0.000 2.365 114 S HA -0.146 4.324 4.470 0.000 0.000 0.225 114 S C 0.464 175.063 174.600 -0.002 0.000 1.039 114 S CA 1.270 59.487 58.200 0.029 0.000 1.033 114 S CB 0.022 63.229 63.200 0.012 0.000 0.887 114 S HN 0.203 nan 8.310 nan 0.000 0.447 115 K N -0.157 120.220 120.400 -0.039 0.000 2.237 115 K HA 0.269 4.589 4.320 0.000 0.000 0.270 115 K C -0.183 176.333 176.600 -0.139 0.000 1.015 115 K CA -0.026 56.127 56.287 -0.223 0.000 0.949 115 K CB 0.156 32.416 32.500 -0.401 0.000 0.976 115 K HN 0.350 nan 8.250 nan 0.000 0.472 116 Y N -0.641 119.687 120.300 0.048 0.000 4.936 116 Y HA -0.224 4.326 4.550 0.000 0.000 0.260 116 Y C 0.855 176.780 175.900 0.042 0.000 0.928 116 Y CA 0.844 58.976 58.100 0.054 0.000 1.869 116 Y CB -2.421 36.072 38.460 0.054 0.000 1.344 116 Y HN 1.045 nan 8.280 nan 0.000 0.521 117 G N 0.610 109.478 108.800 0.114 0.000 2.195 117 G HA2 0.000 3.960 3.960 0.000 0.000 0.256 117 G HA3 0.000 3.960 3.960 0.000 0.000 0.256 117 G C -0.432 174.520 174.900 0.087 0.000 0.817 117 G CA 0.396 45.544 45.100 0.079 0.000 1.235 117 G HN 0.740 nan 8.290 nan 0.000 0.358 118 V N 2.494 122.458 119.914 0.084 0.000 2.656 118 V HA 0.462 4.582 4.120 0.000 0.000 0.307 118 V C 0.425 176.548 176.094 0.048 0.000 1.051 118 V CA -1.151 61.189 62.300 0.066 0.000 0.893 118 V CB 2.134 34.000 31.823 0.071 0.000 0.999 118 V HN 0.593 nan 8.190 nan 0.000 0.426 119 K N 2.804 123.226 120.400 0.037 0.000 2.218 119 K HA 0.402 4.722 4.320 0.000 0.000 0.276 119 K C 0.271 176.886 176.600 0.025 0.000 1.022 119 K CA -0.652 55.652 56.287 0.028 0.000 0.946 119 K CB 0.527 33.041 32.500 0.023 0.000 1.000 119 K HN 0.456 nan 8.250 nan 0.000 0.468 120 R N 3.189 123.702 120.500 0.021 0.000 2.504 120 R HA -0.076 4.264 4.340 0.000 0.000 0.302 120 R C -1.874 174.436 176.300 0.016 0.000 0.893 120 R CA -0.270 55.841 56.100 0.018 0.000 1.138 120 R CB -0.115 30.194 30.300 0.015 0.000 0.880 120 R HN 0.498 nan 8.270 nan 0.000 0.415 121 P HA 0.015 nan 4.420 nan 0.000 0.261 121 P C -0.848 176.459 177.300 0.010 0.000 1.650 121 P CA -0.111 62.997 63.100 0.013 0.000 0.846 121 P CB -0.178 31.529 31.700 0.012 0.000 1.758 122 K N -0.562 119.844 120.400 0.010 0.000 5.502 122 K HA -0.107 4.213 4.320 0.000 0.000 0.379 122 K C 0.702 177.307 176.600 0.008 0.000 0.908 122 K CA 0.190 56.482 56.287 0.008 0.000 1.130 122 K CB -1.776 30.729 32.500 0.008 0.000 1.893 122 K HN 0.408 nan 8.250 nan 0.000 0.379 123 A N 0.000 122.824 122.820 0.007 0.000 2.254 123 A HA 0.000 4.320 4.320 0.000 0.000 0.244 123 A CA 0.000 52.041 52.037 0.007 0.000 0.836 123 A CB 0.000 19.004 19.000 0.006 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486