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 2wwl_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.597 174.600 -0.005 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 M N 2.645 122.242 119.600 -0.005 0.000 2.342 2 M HA 0.530 5.010 4.480 -0.000 0.000 0.332 2 M C 0.495 176.791 176.300 -0.008 0.000 1.166 2 M CA -0.323 54.973 55.300 -0.007 0.000 1.086 2 M CB 0.761 33.355 32.600 -0.009 0.000 1.541 2 M HN 0.834 nan 8.290 nan 0.000 0.462 3 Q N -0.026 119.769 119.800 -0.009 0.000 2.471 3 Q HA 0.229 4.569 4.340 -0.000 0.000 0.259 3 Q C -0.605 175.388 176.000 -0.012 0.000 0.850 3 Q CA 0.549 56.347 55.803 -0.010 0.000 0.981 3 Q CB 0.819 29.551 28.738 -0.009 0.000 1.180 3 Q HN 0.662 nan 8.270 nan 0.000 0.571 4 D N 1.489 121.880 120.400 -0.014 0.000 2.481 4 D HA 0.238 4.878 4.640 -0.000 0.000 0.246 4 D C -1.741 174.549 176.300 -0.017 0.000 1.109 4 D CA -1.924 52.066 54.000 -0.017 0.000 0.845 4 D CB 2.304 43.092 40.800 -0.020 0.000 1.160 4 D HN -0.175 nan 8.370 nan 0.000 0.534 5 P HA -0.080 nan 4.420 nan 0.000 0.213 5 P C 1.864 179.149 177.300 -0.024 0.000 1.170 5 P CA 0.694 63.782 63.100 -0.020 0.000 0.889 5 P CB 0.565 32.253 31.700 -0.019 0.000 0.782 6 I N 0.256 120.810 120.570 -0.027 0.000 2.185 6 I HA -0.324 3.846 4.170 -0.000 0.000 0.246 6 I C 2.612 178.709 176.117 -0.032 0.000 1.088 6 I CA 1.783 63.064 61.300 -0.032 0.000 1.347 6 I CB -1.133 36.848 38.000 -0.032 0.000 1.041 6 I HN -0.059 nan 8.210 nan 0.000 0.415 7 A N 0.993 123.796 122.820 -0.029 0.000 1.873 7 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 7 A C 1.913 179.481 177.584 -0.028 0.000 1.193 7 A CA 2.402 54.422 52.037 -0.029 0.000 0.629 7 A CB -0.817 18.169 19.000 -0.024 0.000 0.826 7 A HN 0.404 nan 8.150 nan 0.000 0.447 8 D N -0.772 119.614 120.400 -0.023 0.000 2.170 8 D HA -0.259 4.381 4.640 -0.000 0.000 0.193 8 D C 1.789 178.075 176.300 -0.023 0.000 1.004 8 D CA 1.866 55.854 54.000 -0.020 0.000 0.860 8 D CB -0.432 40.358 40.800 -0.017 0.000 0.931 8 D HN 0.608 nan 8.370 nan 0.000 0.448 9 M N -0.046 119.536 119.600 -0.029 0.000 2.139 9 M HA -0.158 4.322 4.480 -0.000 0.000 0.260 9 M C 2.158 178.437 176.300 -0.036 0.000 1.078 9 M CA 1.457 56.737 55.300 -0.033 0.000 1.106 9 M CB -0.235 32.340 32.600 -0.042 0.000 1.275 9 M HN -0.035 nan 8.290 nan 0.000 0.425 10 L N -0.408 120.788 121.223 -0.044 0.000 2.051 10 L HA -0.278 4.062 4.340 -0.000 0.000 0.214 10 L C 2.394 179.234 176.870 -0.050 0.000 1.076 10 L CA 1.957 56.764 54.840 -0.055 0.000 0.758 10 L CB -1.411 40.609 42.059 -0.064 0.000 0.890 10 L HN 0.477 nan 8.230 nan 0.000 0.433 11 T N -0.716 113.815 114.554 -0.039 0.000 2.720 11 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 11 T C 1.965 176.650 174.700 -0.026 0.000 1.037 11 T CA 1.359 63.440 62.100 -0.031 0.000 1.144 11 T CB -0.184 68.669 68.868 -0.024 0.000 0.864 11 T HN 0.325 nan 8.240 nan 0.000 0.444 12 R N -0.001 120.486 120.500 -0.022 0.000 2.275 12 R HA 0.244 4.584 4.340 -0.000 0.000 0.199 12 R C 2.218 178.508 176.300 -0.015 0.000 0.989 12 R CA 0.367 56.459 56.100 -0.013 0.000 1.016 12 R CB -0.230 30.065 30.300 -0.008 0.000 0.918 12 R HN 0.423 nan 8.270 nan 0.000 0.473 13 I N 1.208 121.761 120.570 -0.029 0.000 2.193 13 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 13 I C 2.562 178.649 176.117 -0.050 0.000 1.084 13 I CA 1.354 62.629 61.300 -0.041 0.000 1.365 13 I CB -0.217 37.754 38.000 -0.049 0.000 1.064 13 I HN 0.143 nan 8.210 nan 0.000 0.410 14 R N 0.701 121.171 120.500 -0.049 0.000 2.090 14 R HA -0.052 4.288 4.340 -0.000 0.000 0.228 14 R C 1.866 178.151 176.300 -0.025 0.000 1.110 14 R CA 1.321 57.392 56.100 -0.047 0.000 0.973 14 R CB -0.840 29.428 30.300 -0.053 0.000 0.869 14 R HN 0.251 nan 8.270 nan 0.000 0.440 15 N N 0.949 119.640 118.700 -0.015 0.000 2.137 15 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 15 N C 1.754 177.274 175.510 0.017 0.000 1.017 15 N CA 1.890 54.941 53.050 0.002 0.000 0.859 15 N CB -0.420 38.067 38.487 0.001 0.000 1.002 15 N HN 0.533 nan 8.380 nan 0.000 0.428 16 G N -0.438 108.369 108.800 0.011 0.000 2.608 16 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.210 16 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.210 16 G C 1.341 176.282 174.900 0.067 0.000 1.139 16 G CA -0.103 45.019 45.100 0.037 0.000 0.812 16 G HN 0.118 nan 8.290 nan 0.000 0.529 17 Q N 0.997 120.792 119.800 -0.008 0.000 2.077 17 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 17 Q C 2.924 179.012 176.000 0.148 0.000 0.989 17 Q CA 1.753 57.541 55.803 -0.025 0.000 0.853 17 Q CB -0.631 28.033 28.738 -0.123 0.000 0.907 17 Q HN 0.436 nan 8.270 nan 0.000 0.418 18 A N 0.573 123.441 122.820 0.079 0.000 2.019 18 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 18 A C 2.160 179.795 177.584 0.084 0.000 1.164 18 A CA 1.707 53.790 52.037 0.077 0.000 0.644 18 A CB -0.352 18.672 19.000 0.041 0.000 0.805 18 A HN 0.370 nan 8.150 nan 0.000 0.449 19 A N -1.345 121.529 122.820 0.090 0.000 2.095 19 A HA 0.201 4.521 4.320 -0.000 0.000 0.212 19 A C 0.738 178.375 177.584 0.089 0.000 1.162 19 A CA 0.660 52.742 52.037 0.075 0.000 0.753 19 A CB -0.139 18.896 19.000 0.058 0.000 0.840 19 A HN 0.517 nan 8.150 nan 0.000 0.468 20 N N -0.501 118.294 118.700 0.159 0.000 2.814 20 N HA -0.127 4.613 4.740 -0.000 0.000 0.247 20 N C -0.028 175.539 175.510 0.095 0.000 1.089 20 N CA 1.244 54.378 53.050 0.141 0.000 0.682 20 N CB -1.373 37.126 38.487 0.020 0.000 0.970 20 N HN 0.686 nan 8.380 nan 0.000 0.554 21 K N 0.450 120.960 120.400 0.182 0.000 2.976 21 K HA 0.617 4.937 4.320 -0.000 0.000 0.335 21 K C 1.166 177.879 176.600 0.187 0.000 0.990 21 K CA 0.344 56.711 56.287 0.134 0.000 1.231 21 K CB 0.236 32.804 32.500 0.115 0.000 1.331 21 K HN 0.188 nan 8.250 nan 0.000 0.556 22 A N -0.626 122.298 122.820 0.173 0.000 2.709 22 A HA 0.512 4.832 4.320 -0.000 0.000 0.212 22 A C -0.830 176.847 177.584 0.155 0.000 1.280 22 A CA 0.334 52.508 52.037 0.229 0.000 1.034 22 A CB 0.767 19.841 19.000 0.124 0.000 1.255 22 A HN 0.480 nan 8.150 nan 0.000 0.547 23 A N -0.990 121.897 122.820 0.112 0.000 2.585 23 A HA 0.582 4.902 4.320 -0.000 0.000 0.299 23 A C -1.416 176.207 177.584 0.064 0.000 1.047 23 A CA 0.285 52.371 52.037 0.081 0.000 0.723 23 A CB 0.290 19.332 19.000 0.070 0.000 1.275 23 A HN 1.458 nan 8.150 nan 0.000 0.408 24 V N 1.269 121.213 119.914 0.050 0.000 3.113 24 V HA 0.970 5.090 4.120 -0.000 0.000 0.316 24 V C 0.015 176.128 176.094 0.031 0.000 1.125 24 V CA 0.354 62.676 62.300 0.038 0.000 1.026 24 V CB 2.496 34.337 31.823 0.029 0.000 1.080 24 V HN 1.860 nan 8.190 nan 0.000 0.444 25 T N 3.229 117.797 114.554 0.023 0.000 2.907 25 T HA 0.861 5.211 4.350 -0.000 0.000 0.292 25 T C -0.790 173.915 174.700 0.009 0.000 1.043 25 T CA -0.732 61.380 62.100 0.018 0.000 1.003 25 T CB 1.746 70.626 68.868 0.019 0.000 1.084 25 T HN 1.393 nan 8.240 nan 0.000 0.483 26 M N -0.987 118.616 119.600 0.004 0.000 2.822 26 M HA 0.475 4.955 4.480 -0.000 0.000 0.275 26 M C -3.633 172.663 176.300 -0.006 0.000 1.084 26 M CA -1.871 53.428 55.300 -0.003 0.000 0.814 26 M CB 0.153 32.747 32.600 -0.009 0.000 1.693 26 M HN 0.300 nan 8.290 nan 0.000 0.531 27 P HA 0.228 nan 4.420 nan 0.000 0.267 27 P C -0.139 177.150 177.300 -0.018 0.000 1.209 27 P CA 0.584 63.678 63.100 -0.010 0.000 0.763 27 P CB 0.647 32.342 31.700 -0.009 0.000 0.816 28 S N 2.347 118.035 115.700 -0.020 0.000 2.608 28 S HA 0.483 4.953 4.470 -0.000 0.000 0.261 28 S C 0.119 174.702 174.600 -0.029 0.000 1.314 28 S CA 0.166 58.346 58.200 -0.033 0.000 0.992 28 S CB 0.111 63.292 63.200 -0.031 0.000 0.935 28 S HN 0.454 nan 8.310 nan 0.000 0.564 29 S N -0.004 115.672 115.700 -0.039 0.000 2.567 29 S HA 0.322 4.792 4.470 -0.000 0.000 0.270 29 S C 0.459 175.034 174.600 -0.042 0.000 1.152 29 S CA -0.671 57.510 58.200 -0.032 0.000 0.835 29 S CB 1.170 64.354 63.200 -0.027 0.000 1.115 29 S HN 0.800 nan 8.310 nan 0.000 0.459 30 K N 0.944 121.326 120.400 -0.030 0.000 2.052 30 K HA -0.200 4.120 4.320 -0.000 0.000 0.215 30 K C 1.909 178.484 176.600 -0.042 0.000 1.053 30 K CA 2.297 58.565 56.287 -0.031 0.000 0.934 30 K CB -0.470 32.020 32.500 -0.016 0.000 0.717 30 K HN 0.512 nan 8.250 nan 0.000 0.450 31 L N 1.687 122.889 121.223 -0.036 0.000 2.012 31 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 31 L C 1.873 178.706 176.870 -0.062 0.000 1.073 31 L CA 1.901 56.718 54.840 -0.037 0.000 0.748 31 L CB -0.364 41.680 42.059 -0.024 0.000 0.891 31 L HN 0.139 nan 8.230 nan 0.000 0.431 32 K N -1.014 119.342 120.400 -0.072 0.000 2.209 32 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 32 K C 1.863 178.363 176.600 -0.166 0.000 1.048 32 K CA 1.427 57.655 56.287 -0.098 0.000 0.940 32 K CB -0.368 32.083 32.500 -0.082 0.000 0.729 32 K HN 0.321 nan 8.250 nan 0.000 0.451 33 V N 1.630 121.434 119.914 -0.182 0.000 2.216 33 V HA -0.252 3.868 4.120 -0.000 0.000 0.243 33 V C 2.387 178.287 176.094 -0.324 0.000 1.044 33 V CA 2.081 64.192 62.300 -0.315 0.000 0.995 33 V CB -0.946 30.741 31.823 -0.226 0.000 0.633 33 V HN 0.350 nan 8.190 nan 0.000 0.446 34 A N -0.559 122.166 122.820 -0.159 0.000 2.148 34 A HA -0.205 4.115 4.320 -0.000 0.000 0.222 34 A C 2.153 179.694 177.584 -0.071 0.000 1.161 34 A CA 2.044 54.028 52.037 -0.088 0.000 0.662 34 A CB -0.678 18.299 19.000 -0.039 0.000 0.799 34 A HN 0.581 nan 8.150 nan 0.000 0.466 35 I N -1.063 119.452 120.570 -0.092 0.000 2.296 35 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 35 I C 2.901 178.980 176.117 -0.064 0.000 1.087 35 I CA 0.831 62.095 61.300 -0.060 0.000 1.393 35 I CB -0.412 37.550 38.000 -0.064 0.000 1.093 35 I HN 0.312 nan 8.210 nan 0.000 0.421 36 A N 0.961 123.695 122.820 -0.142 0.000 2.032 36 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 36 A C 1.879 179.454 177.584 -0.016 0.000 1.165 36 A CA 2.234 54.191 52.037 -0.135 0.000 0.645 36 A CB -0.972 17.837 19.000 -0.317 0.000 0.807 36 A HN 0.475 nan 8.150 nan 0.000 0.453 37 N N -0.559 118.123 118.700 -0.029 0.000 2.188 37 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 37 N C 1.409 177.015 175.510 0.161 0.000 1.018 37 N CA 1.486 54.652 53.050 0.193 0.000 0.858 37 N CB -0.140 38.438 38.487 0.153 0.000 0.989 37 N HN 0.277 nan 8.380 nan 0.000 0.426 38 V N 0.673 120.646 119.914 0.099 0.000 2.535 38 V HA -0.042 4.078 4.120 -0.000 0.000 0.246 38 V C 2.017 178.207 176.094 0.160 0.000 1.045 38 V CA 0.894 63.259 62.300 0.109 0.000 1.058 38 V CB -0.518 31.352 31.823 0.078 0.000 0.689 38 V HN 0.269 nan 8.190 nan 0.000 0.461 39 L N 0.198 121.522 121.223 0.168 0.000 2.081 39 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 39 L C 2.633 179.642 176.870 0.232 0.000 1.080 39 L CA 1.861 56.861 54.840 0.266 0.000 0.754 39 L CB -0.743 41.428 42.059 0.188 0.000 0.893 39 L HN 0.309 nan 8.230 nan 0.000 0.433 40 K N 0.404 120.911 120.400 0.179 0.000 2.031 40 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 40 K C 1.992 178.626 176.600 0.056 0.000 1.049 40 K CA 1.351 57.718 56.287 0.133 0.000 0.939 40 K CB 0.110 32.738 32.500 0.213 0.000 0.717 40 K HN 0.116 nan 8.250 nan 0.000 0.438 41 E N 1.275 121.520 120.200 0.075 0.000 2.033 41 E HA -0.183 4.167 4.350 -0.000 0.000 0.199 41 E C 1.854 178.451 176.600 -0.006 0.000 1.011 41 E CA 1.545 57.967 56.400 0.036 0.000 0.815 41 E CB -0.183 29.551 29.700 0.056 0.000 0.755 41 E HN 0.278 nan 8.360 nan 0.000 0.451 42 E N -0.331 119.886 120.200 0.029 0.000 2.333 42 E HA -0.031 4.319 4.350 -0.000 0.000 0.198 42 E C 0.511 176.910 176.600 -0.336 0.000 1.007 42 E CA 0.963 57.348 56.400 -0.026 0.000 0.845 42 E CB -0.467 29.377 29.700 0.240 0.000 0.766 42 E HN 0.304 nan 8.360 nan 0.000 0.507 43 G N 0.352 108.938 108.800 -0.356 0.000 3.414 43 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.504 43 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.504 43 G C -0.102 174.232 174.900 -0.945 0.000 0.936 43 G CA -0.048 44.763 45.100 -0.483 0.000 0.748 43 G HN 0.203 nan 8.290 nan 0.000 0.408 44 F N 0.769 120.695 119.950 -0.041 0.000 2.885 44 F HA 0.290 4.817 4.527 0.000 0.000 0.389 44 F C 1.138 176.901 175.800 -0.061 0.000 0.904 44 F CA 0.283 58.247 58.000 -0.060 0.000 1.047 44 F CB 0.169 39.139 39.000 -0.051 0.000 1.113 44 F HN 0.780 nan 8.300 nan 0.000 0.579 45 I N -2.679 117.942 120.570 0.084 0.000 2.865 45 I HA 0.599 4.769 4.170 -0.000 0.000 0.302 45 I C 0.851 176.983 176.117 0.024 0.000 1.140 45 I CA -0.742 60.590 61.300 0.054 0.000 1.021 45 I CB 2.494 40.547 38.000 0.088 0.000 1.233 45 I HN -0.103 nan 8.210 nan 0.000 0.427 46 E N 2.893 123.104 120.200 0.018 0.000 2.000 46 E HA -0.080 4.270 4.350 -0.000 0.000 0.199 46 E C -0.127 176.479 176.600 0.008 0.000 1.011 46 E CA 2.115 58.522 56.400 0.012 0.000 0.836 46 E CB 0.232 29.951 29.700 0.033 0.000 0.778 46 E HN 0.843 nan 8.360 nan 0.000 0.462 47 D N -2.998 117.418 120.400 0.027 0.000 2.946 47 D HA 0.305 4.945 4.640 -0.000 0.000 0.337 47 D C -1.128 175.214 176.300 0.071 0.000 1.332 47 D CA -0.119 53.861 54.000 -0.034 0.000 0.935 47 D CB 0.874 41.621 40.800 -0.087 0.000 1.440 47 D HN 0.152 nan 8.370 nan 0.000 0.540 48 F N -0.766 119.189 119.950 0.008 0.000 2.703 48 F HA 0.715 5.242 4.527 0.000 0.000 0.308 48 F C -1.576 174.229 175.800 0.009 0.000 1.126 48 F CA -0.953 57.052 58.000 0.009 0.000 0.959 48 F CB 1.741 40.747 39.000 0.009 0.000 1.297 48 F HN 0.066 nan 8.300 nan 0.000 0.441 49 K N 2.094 122.675 120.400 0.303 0.000 2.525 49 K HA 0.714 5.034 4.320 -0.000 0.000 0.254 49 K C -2.301 174.422 176.600 0.206 0.000 0.934 49 K CA -0.715 55.696 56.287 0.206 0.000 0.802 49 K CB 2.402 34.951 32.500 0.082 0.000 1.295 49 K HN 0.701 nan 8.250 nan 0.000 0.433 50 V N 3.635 123.659 119.914 0.184 0.000 2.334 50 V HA 0.407 4.527 4.120 -0.000 0.000 0.281 50 V C -0.312 175.826 176.094 0.073 0.000 1.016 50 V CA -0.791 61.576 62.300 0.112 0.000 0.832 50 V CB 1.273 33.157 31.823 0.101 0.000 0.999 50 V HN 0.689 nan 8.190 nan 0.000 0.439 51 E N 3.435 123.666 120.200 0.051 0.000 2.014 51 E HA 0.384 4.734 4.350 -0.000 0.000 0.275 51 E C 0.798 177.415 176.600 0.028 0.000 0.997 51 E CA 0.021 56.443 56.400 0.036 0.000 0.804 51 E CB 1.520 31.238 29.700 0.031 0.000 1.090 51 E HN 0.808 nan 8.360 nan 0.000 0.401 52 G N 3.776 112.591 108.800 0.026 0.000 2.939 52 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.216 52 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.216 52 G C 0.846 175.756 174.900 0.016 0.000 1.125 52 G CA -0.091 45.020 45.100 0.019 0.000 0.766 52 G HN 0.402 nan 8.290 nan 0.000 0.541 53 D N 1.094 121.504 120.400 0.017 0.000 2.117 53 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 53 D C 2.151 178.458 176.300 0.012 0.000 0.987 53 D CA 1.420 55.429 54.000 0.015 0.000 0.829 53 D CB 0.060 40.869 40.800 0.015 0.000 0.961 53 D HN 0.223 nan 8.370 nan 0.000 0.460 54 T N 1.102 115.663 114.554 0.012 0.000 3.139 54 T HA 0.049 4.399 4.350 -0.000 0.000 0.226 54 T C 0.808 175.513 174.700 0.009 0.000 1.010 54 T CA 0.344 62.450 62.100 0.010 0.000 1.487 54 T CB 0.298 69.172 68.868 0.010 0.000 1.204 54 T HN -0.147 nan 8.240 nan 0.000 0.437 55 K N 2.114 122.520 120.400 0.009 0.000 2.426 55 K HA 0.457 4.777 4.320 -0.000 0.000 0.254 55 K C -2.986 173.619 176.600 0.008 0.000 0.936 55 K CA -2.554 53.737 56.287 0.007 0.000 0.801 55 K CB 1.560 34.064 32.500 0.006 0.000 1.139 55 K HN 0.074 nan 8.250 nan 0.000 0.424 56 P HA 0.014 nan 4.420 nan 0.000 0.261 56 P C -0.635 176.668 177.300 0.005 0.000 1.183 56 P CA 0.648 63.752 63.100 0.006 0.000 0.761 56 P CB 0.594 32.295 31.700 0.001 0.000 0.785 57 E N 2.189 122.395 120.200 0.010 0.000 2.356 57 E HA 0.322 4.671 4.350 -0.000 0.000 0.275 57 E C -1.155 175.454 176.600 0.015 0.000 0.904 57 E CA -0.986 55.419 56.400 0.009 0.000 0.757 57 E CB 2.321 32.030 29.700 0.015 0.000 1.232 57 E HN 0.162 nan 8.360 nan 0.000 0.442 58 L N 2.001 123.226 121.223 0.004 0.000 2.259 58 L HA 0.251 4.591 4.340 -0.000 0.000 0.288 58 L C 0.047 176.934 176.870 0.028 0.000 1.051 58 L CA 0.069 54.910 54.840 0.001 0.000 0.824 58 L CB 0.606 42.635 42.059 -0.050 0.000 1.206 58 L HN 0.492 nan 8.230 nan 0.000 0.429 59 E N 5.761 125.999 120.200 0.062 0.000 1.998 59 E HA 0.287 4.637 4.350 -0.000 0.000 0.257 59 E C -1.249 175.411 176.600 0.101 0.000 1.038 59 E CA -0.730 55.712 56.400 0.069 0.000 0.869 59 E CB 0.308 30.047 29.700 0.067 0.000 1.135 59 E HN 0.656 nan 8.360 nan 0.000 0.430 60 L N 1.769 123.045 121.223 0.088 0.000 2.295 60 L HA 0.532 4.872 4.340 -0.000 0.000 0.285 60 L C -0.302 176.624 176.870 0.094 0.000 1.035 60 L CA -0.438 54.474 54.840 0.121 0.000 0.806 60 L CB 1.735 43.849 42.059 0.090 0.000 1.214 60 L HN -0.009 nan 8.230 nan 0.000 0.426 61 T N 4.924 119.540 114.554 0.104 0.000 2.771 61 T HA 0.495 4.845 4.350 -0.000 0.000 0.291 61 T C 0.255 174.993 174.700 0.064 0.000 0.954 61 T CA -0.294 61.852 62.100 0.078 0.000 1.045 61 T CB 0.612 69.518 68.868 0.065 0.000 0.917 61 T HN 0.509 nan 8.240 nan 0.000 0.484 62 L N 4.237 125.497 121.223 0.061 0.000 2.331 62 L HA 0.340 4.680 4.340 -0.000 0.000 0.278 62 L C 0.938 177.819 176.870 0.018 0.000 1.106 62 L CA -0.619 54.216 54.840 -0.009 0.000 0.824 62 L CB 0.467 42.501 42.059 -0.041 0.000 1.142 62 L HN 0.610 nan 8.230 nan 0.000 0.443 63 K N 2.978 123.342 120.400 -0.060 0.000 2.201 63 K HA 0.433 4.753 4.320 -0.000 0.000 0.278 63 K C -1.391 175.119 176.600 -0.150 0.000 1.027 63 K CA -0.534 55.740 56.287 -0.022 0.000 0.909 63 K CB 1.052 33.526 32.500 -0.043 0.000 1.062 63 K HN 0.249 nan 8.250 nan 0.000 0.465 64 Y N 1.593 121.915 120.300 0.037 0.000 2.621 64 Y HA 0.285 4.835 4.550 -0.000 0.000 0.334 64 Y C 0.633 176.604 175.900 0.119 0.000 1.074 64 Y CA -1.189 56.956 58.100 0.075 0.000 1.149 64 Y CB 1.257 39.764 38.460 0.078 0.000 1.302 64 Y HN 0.670 nan 8.280 nan 0.000 0.501 65 F N 0.297 120.357 119.950 0.183 0.000 2.315 65 F HA -0.040 4.487 4.527 -0.000 0.000 0.284 65 F C 1.662 177.511 175.800 0.081 0.000 1.049 65 F CA 0.891 58.946 58.000 0.092 0.000 1.323 65 F CB 0.615 39.657 39.000 0.070 0.000 1.113 65 F HN 0.585 nan 8.300 nan 0.000 0.544 66 Q N -1.059 118.933 119.800 0.320 0.000 1.687 66 Q HA 0.224 4.564 4.340 -0.000 0.000 0.173 66 Q C 0.494 176.533 176.000 0.065 0.000 0.704 66 Q CA 1.003 56.874 55.803 0.114 0.000 0.762 66 Q CB 1.031 29.753 28.738 -0.027 0.000 1.202 66 Q HN 0.500 nan 8.270 nan 0.000 0.384 67 G N 1.174 110.052 108.800 0.131 0.000 3.819 67 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.210 67 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.210 67 G C -0.312 174.672 174.900 0.141 0.000 1.018 67 G CA -0.120 45.026 45.100 0.076 0.000 0.882 67 G HN 0.146 nan 8.290 nan 0.000 0.377 68 K N 1.662 122.139 120.400 0.129 0.000 2.414 68 K HA 0.573 4.893 4.320 -0.000 0.000 0.272 68 K C 0.741 177.520 176.600 0.299 0.000 0.993 68 K CA 0.390 56.783 56.287 0.178 0.000 0.964 68 K CB 0.826 33.398 32.500 0.120 0.000 0.925 68 K HN 0.402 nan 8.250 nan 0.000 0.487 69 A N 2.070 125.029 122.820 0.232 0.000 2.246 69 A HA 0.270 4.590 4.320 -0.000 0.000 0.291 69 A C 0.620 178.287 177.584 0.137 0.000 1.103 69 A CA -0.271 51.856 52.037 0.150 0.000 0.844 69 A CB 0.664 19.701 19.000 0.061 0.000 1.136 69 A HN 0.667 nan 8.150 nan 0.000 0.500 70 V N -1.562 118.356 119.914 0.007 0.000 3.319 70 V HA 0.344 4.464 4.120 -0.000 0.000 0.317 70 V C 0.222 176.320 176.094 0.006 0.000 1.411 70 V CA 0.272 62.561 62.300 -0.018 0.000 1.112 70 V CB -0.880 30.896 31.823 -0.078 0.000 1.031 70 V HN 0.872 nan 8.190 nan 0.000 0.448 71 V N 0.379 120.284 119.914 -0.015 0.000 2.427 71 V HA 0.806 4.926 4.120 -0.000 0.000 0.286 71 V C 0.355 176.430 176.094 -0.032 0.000 1.034 71 V CA 0.380 62.654 62.300 -0.043 0.000 0.893 71 V CB 1.001 32.786 31.823 -0.065 0.000 0.982 71 V HN 0.682 nan 8.190 nan 0.000 0.452 72 E N 1.815 121.977 120.200 -0.063 0.000 2.534 72 E HA 0.146 4.496 4.350 -0.000 0.000 0.179 72 E C 0.397 176.945 176.600 -0.086 0.000 0.916 72 E CA 0.342 56.715 56.400 -0.045 0.000 1.354 72 E CB 0.445 30.145 29.700 -0.000 0.000 1.321 72 E HN 0.568 nan 8.360 nan 0.000 0.663 73 S N 0.257 115.848 115.700 -0.182 0.000 2.760 73 S HA 0.212 4.682 4.470 -0.000 0.000 0.263 73 S C 0.141 174.386 174.600 -0.592 0.000 1.007 73 S CA -0.528 57.491 58.200 -0.301 0.000 1.358 73 S CB 0.778 63.842 63.200 -0.226 0.000 1.228 73 S HN 0.355 nan 8.310 nan 0.000 0.684 74 I N 3.264 123.581 120.570 -0.421 0.000 2.845 74 I HA 0.061 4.231 4.170 -0.000 0.000 0.290 74 I C -0.144 175.744 176.117 -0.382 0.000 1.202 74 I CA 1.210 62.265 61.300 -0.408 0.000 1.406 74 I CB 0.121 37.976 38.000 -0.242 0.000 1.383 74 I HN 0.260 nan 8.210 nan 0.000 0.549 75 Q N 6.884 126.429 119.800 -0.425 0.000 2.721 75 Q HA 0.301 4.641 4.340 -0.000 0.000 0.282 75 Q C -1.509 174.461 176.000 -0.051 0.000 0.932 75 Q CA -0.981 54.717 55.803 -0.176 0.000 0.816 75 Q CB 1.560 30.256 28.738 -0.070 0.000 1.506 75 Q HN 0.711 nan 8.270 nan 0.000 0.399 76 R N 1.844 122.360 120.500 0.026 0.000 2.265 76 R HA 0.382 4.722 4.340 -0.000 0.000 0.328 76 R C 0.376 176.721 176.300 0.075 0.000 0.969 76 R CA -0.030 56.096 56.100 0.044 0.000 0.832 76 R CB 1.015 31.313 30.300 -0.004 0.000 1.139 76 R HN 0.518 nan 8.270 nan 0.000 0.457 77 V N 1.968 121.938 119.914 0.092 0.000 2.548 77 V HA -0.071 4.049 4.120 -0.000 0.000 0.249 77 V C 0.802 176.880 176.094 -0.027 0.000 1.055 77 V CA 1.373 63.687 62.300 0.024 0.000 1.065 77 V CB 0.122 31.917 31.823 -0.047 0.000 0.681 77 V HN 0.637 nan 8.190 nan 0.000 0.462 78 S N -0.935 114.741 115.700 -0.040 0.000 2.738 78 S HA 0.738 5.208 4.470 -0.000 0.000 0.284 78 S C -0.093 174.472 174.600 -0.057 0.000 1.146 78 S CA -0.628 57.526 58.200 -0.077 0.000 0.997 78 S CB 1.419 64.556 63.200 -0.106 0.000 1.081 78 S HN 0.443 nan 8.310 nan 0.000 0.553 79 R N -0.493 119.965 120.500 -0.070 0.000 2.795 79 R HA 0.335 4.675 4.340 -0.000 0.000 0.268 79 R C -2.542 173.723 176.300 -0.059 0.000 1.041 79 R CA -1.769 54.300 56.100 -0.052 0.000 0.927 79 R CB 0.129 30.405 30.300 -0.038 0.000 1.235 79 R HN 0.252 nan 8.270 nan 0.000 0.463 80 P HA -0.042 nan 4.420 nan 0.000 0.219 80 P C 0.822 178.103 177.300 -0.032 0.000 1.150 80 P CA 1.071 64.149 63.100 -0.035 0.000 0.814 80 P CB 0.182 31.868 31.700 -0.023 0.000 0.787 81 G N -1.349 107.433 108.800 -0.030 0.000 3.314 81 G HA2 0.266 4.226 3.960 -0.000 0.000 0.238 81 G HA3 0.266 4.226 3.960 -0.000 0.000 0.238 81 G C 0.126 175.009 174.900 -0.029 0.000 1.184 81 G CA 0.156 45.242 45.100 -0.023 0.000 0.806 81 G HN 0.227 nan 8.290 nan 0.000 0.536 82 L N -0.024 121.173 121.223 -0.044 0.000 2.342 82 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 82 L C -0.077 176.738 176.870 -0.092 0.000 1.398 82 L CA -0.666 54.142 54.840 -0.053 0.000 0.651 82 L CB 0.234 42.266 42.059 -0.045 0.000 0.902 82 L HN 0.021 nan 8.230 nan 0.000 0.525 83 R N 1.861 122.298 120.500 -0.105 0.000 2.585 83 R HA 0.631 4.971 4.340 -0.000 0.000 0.275 83 R C -0.494 175.628 176.300 -0.297 0.000 1.018 83 R CA 0.694 56.673 56.100 -0.202 0.000 1.072 83 R CB 0.172 30.395 30.300 -0.127 0.000 0.953 83 R HN 0.531 nan 8.270 nan 0.000 0.419 84 I N 0.135 120.369 120.570 -0.560 0.000 3.006 84 I HA 0.540 4.710 4.170 -0.000 0.000 0.306 84 I C -1.439 174.201 176.117 -0.795 0.000 1.250 84 I CA -1.266 59.773 61.300 -0.434 0.000 0.996 84 I CB 2.259 40.133 38.000 -0.210 0.000 1.261 84 I HN 0.479 nan 8.210 nan 0.000 0.442 85 Y N 1.405 121.695 120.300 -0.017 0.000 2.519 85 Y HA 0.633 5.183 4.550 -0.000 0.000 0.336 85 Y C -0.832 175.057 175.900 -0.019 0.000 1.089 85 Y CA -0.937 57.153 58.100 -0.017 0.000 1.025 85 Y CB 2.231 40.683 38.460 -0.013 0.000 1.318 85 Y HN 0.313 nan 8.280 nan 0.000 0.452 86 K N 2.903 123.377 120.400 0.123 0.000 2.541 86 K HA 0.442 4.762 4.320 -0.000 0.000 0.250 86 K C -0.483 176.152 176.600 0.058 0.000 0.950 86 K CA -0.826 55.495 56.287 0.057 0.000 0.805 86 K CB 2.434 34.940 32.500 0.010 0.000 1.166 86 K HN 0.751 nan 8.250 nan 0.000 0.430 87 R N 0.911 121.436 120.500 0.042 0.000 2.924 87 R HA -0.042 4.298 4.340 -0.000 0.000 0.272 87 R C 1.474 177.783 176.300 0.015 0.000 1.012 87 R CA 0.102 56.217 56.100 0.024 0.000 1.171 87 R CB 0.382 30.690 30.300 0.014 0.000 1.086 87 R HN 0.574 nan 8.270 nan 0.000 0.489 88 K N 0.526 120.932 120.400 0.009 0.000 2.113 88 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 88 K C 0.166 176.768 176.600 0.002 0.000 1.047 88 K CA 1.953 58.243 56.287 0.005 0.000 0.928 88 K CB 0.160 32.661 32.500 0.003 0.000 0.716 88 K HN 0.495 nan 8.250 nan 0.000 0.446 89 D N -0.724 119.677 120.400 0.001 0.000 2.513 89 D HA 0.053 4.693 4.640 -0.000 0.000 0.222 89 D C -0.171 176.127 176.300 -0.003 0.000 1.210 89 D CA 0.162 54.161 54.000 -0.002 0.000 0.825 89 D CB 0.892 41.691 40.800 -0.002 0.000 1.037 89 D HN 0.282 nan 8.370 nan 0.000 0.506 90 E N 0.628 120.826 120.200 -0.002 0.000 2.812 90 E HA 0.117 4.467 4.350 -0.000 0.000 0.211 90 E C -0.123 176.472 176.600 -0.009 0.000 0.986 90 E CA -0.285 56.112 56.400 -0.005 0.000 1.119 90 E CB 1.369 31.070 29.700 0.000 0.000 1.046 90 E HN -0.008 nan 8.360 nan 0.000 0.474 91 L N 3.189 124.405 121.223 -0.011 0.000 2.305 91 L HA 0.316 4.656 4.340 -0.000 0.000 0.281 91 L C -2.280 174.571 176.870 -0.032 0.000 1.085 91 L CA -1.749 53.079 54.840 -0.019 0.000 0.813 91 L CB 0.325 42.376 42.059 -0.013 0.000 1.157 91 L HN -0.151 nan 8.230 nan 0.000 0.436 92 P HA 0.209 nan 4.420 nan 0.000 0.277 92 P C -1.495 175.762 177.300 -0.072 0.000 1.240 92 P CA -0.638 62.425 63.100 -0.062 0.000 0.798 92 P CB 1.106 32.757 31.700 -0.082 0.000 0.979 93 K N 2.114 122.477 120.400 -0.062 0.000 2.174 93 K HA 0.338 4.658 4.320 -0.000 0.000 0.275 93 K C -0.268 176.273 176.600 -0.098 0.000 1.015 93 K CA -0.665 55.585 56.287 -0.062 0.000 0.933 93 K CB 0.375 32.854 32.500 -0.035 0.000 1.025 93 K HN 0.356 nan 8.250 nan 0.000 0.463 94 V N 1.604 121.438 119.914 -0.133 0.000 3.170 94 V HA 0.435 4.555 4.120 -0.000 0.000 0.309 94 V C 0.446 176.490 176.094 -0.083 0.000 1.071 94 V CA -1.204 60.967 62.300 -0.215 0.000 1.063 94 V CB 0.560 32.121 31.823 -0.436 0.000 1.123 94 V HN 0.968 nan 8.190 nan 0.000 0.464 95 M N 2.411 121.984 119.600 -0.045 0.000 2.167 95 M HA 0.210 4.690 4.480 -0.000 0.000 0.556 95 M C 0.208 176.539 176.300 0.051 0.000 1.307 95 M CA 1.779 57.114 55.300 0.058 0.000 0.635 95 M CB -2.117 30.597 32.600 0.189 0.000 1.910 95 M HN 2.873 nan 8.290 nan 0.000 0.568 96 A N 3.731 126.571 122.820 0.035 0.000 2.528 96 A HA 0.138 4.458 4.320 -0.000 0.000 0.683 96 A C 0.831 178.429 177.584 0.025 0.000 0.213 96 A CA 0.258 52.316 52.037 0.035 0.000 0.072 96 A CB -1.880 17.148 19.000 0.047 0.000 3.954 96 A HN 2.058 nan 8.150 nan 0.000 0.547 97 G N -1.469 107.346 108.800 0.025 0.000 3.088 97 G HA2 0.435 4.395 3.960 -0.000 0.000 0.212 97 G HA3 0.435 4.395 3.960 -0.000 0.000 0.212 97 G C 0.607 175.526 174.900 0.032 0.000 1.173 97 G CA 0.988 46.101 45.100 0.022 0.000 0.779 97 G HN 0.834 nan 8.290 nan 0.000 0.540 98 L N 0.805 122.054 121.223 0.043 0.000 2.808 98 L HA 0.307 4.647 4.340 -0.000 0.000 0.246 98 L C 1.475 178.391 176.870 0.077 0.000 1.153 98 L CA -0.304 54.572 54.840 0.059 0.000 0.956 98 L CB -0.224 41.873 42.059 0.062 0.000 1.270 98 L HN 0.094 nan 8.230 nan 0.000 0.528 99 G N 0.376 109.211 108.800 0.060 0.000 2.606 99 G HA2 0.475 4.435 3.960 -0.000 0.000 0.252 99 G HA3 0.475 4.435 3.960 -0.000 0.000 0.252 99 G C -0.315 174.617 174.900 0.053 0.000 1.206 99 G CA -0.081 45.054 45.100 0.059 0.000 0.861 99 G HN -0.028 nan 8.290 nan 0.000 0.561 100 I N 0.298 120.883 120.570 0.026 0.000 2.649 100 I HA 0.464 4.634 4.170 -0.000 0.000 0.289 100 I C -0.375 175.725 176.117 -0.027 0.000 1.222 100 I CA -0.682 60.619 61.300 0.002 0.000 1.046 100 I CB 1.445 39.450 38.000 0.008 0.000 1.272 100 I HN 0.661 nan 8.210 nan 0.000 0.425 101 A N 6.537 129.356 122.820 -0.002 0.000 2.343 101 A HA 0.713 5.033 4.320 -0.000 0.000 0.308 101 A C -0.585 177.000 177.584 0.002 0.000 1.092 101 A CA -0.558 51.487 52.037 0.014 0.000 0.751 101 A CB 1.415 20.401 19.000 -0.022 0.000 1.203 101 A HN 0.367 nan 8.150 nan 0.000 0.452 102 V N 2.593 122.506 119.914 -0.003 0.000 2.493 102 V HA 0.236 4.356 4.120 -0.000 0.000 0.292 102 V C 0.038 176.135 176.094 0.005 0.000 1.016 102 V CA 0.266 62.569 62.300 0.004 0.000 1.097 102 V CB 0.368 32.188 31.823 -0.004 0.000 0.947 102 V HN 0.561 nan 8.190 nan 0.000 0.479 103 V N 4.148 124.068 119.914 0.010 0.000 2.577 103 V HA 0.381 4.501 4.120 -0.000 0.000 0.303 103 V C 0.075 176.182 176.094 0.022 0.000 1.042 103 V CA -0.379 61.928 62.300 0.012 0.000 0.872 103 V CB 2.002 33.831 31.823 0.011 0.000 0.998 103 V HN 0.859 nan 8.190 nan 0.000 0.423 104 S N 3.456 119.174 115.700 0.030 0.000 2.584 104 S HA 0.790 5.260 4.470 -0.000 0.000 0.273 104 S C 0.171 174.803 174.600 0.054 0.000 1.311 104 S CA 0.360 58.585 58.200 0.041 0.000 1.034 104 S CB 0.969 64.201 63.200 0.052 0.000 0.939 104 S HN 1.138 nan 8.310 nan 0.000 0.513 105 T N 0.443 115.022 114.554 0.042 0.000 2.647 105 T HA 0.415 4.765 4.350 -0.000 0.000 0.295 105 T C 0.993 175.706 174.700 0.023 0.000 1.126 105 T CA -0.428 61.694 62.100 0.038 0.000 1.040 105 T CB 0.509 69.392 68.868 0.026 0.000 1.472 105 T HN 0.322 nan 8.240 nan 0.000 0.500 106 S N -0.054 115.649 115.700 0.006 0.000 2.400 106 S HA -0.009 4.461 4.470 -0.000 0.000 0.232 106 S C 0.848 175.448 174.600 0.000 0.000 1.025 106 S CA 1.110 59.307 58.200 -0.006 0.000 0.993 106 S CB -0.437 62.752 63.200 -0.017 0.000 0.808 106 S HN 0.642 nan 8.310 nan 0.000 0.478 107 K N 0.995 121.398 120.400 0.005 0.000 2.292 107 K HA 0.455 4.775 4.320 -0.000 0.000 0.270 107 K C 0.407 177.014 176.600 0.013 0.000 1.062 107 K CA 0.208 56.499 56.287 0.007 0.000 0.916 107 K CB 0.269 32.774 32.500 0.007 0.000 1.166 107 K HN 0.234 nan 8.250 nan 0.000 0.458 108 G N 1.178 109.986 108.800 0.013 0.000 2.741 108 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.222 108 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.222 108 G C -1.117 173.794 174.900 0.019 0.000 1.364 108 G CA -0.492 44.618 45.100 0.016 0.000 0.866 108 G HN 0.503 nan 8.290 nan 0.000 0.555 109 V N 1.158 121.083 119.914 0.019 0.000 2.495 109 V HA 0.797 4.917 4.120 -0.000 0.000 0.298 109 V C 0.829 176.937 176.094 0.024 0.000 1.031 109 V CA -0.184 62.127 62.300 0.019 0.000 0.871 109 V CB 1.507 33.337 31.823 0.011 0.000 0.988 109 V HN 0.855 nan 8.190 nan 0.000 0.432 110 M N 1.755 121.370 119.600 0.025 0.000 2.363 110 M HA 0.562 5.042 4.480 -0.000 0.000 0.331 110 M C -0.275 176.043 176.300 0.030 0.000 1.813 110 M CA -0.376 54.942 55.300 0.029 0.000 1.515 110 M CB 2.115 34.730 32.600 0.025 0.000 2.272 110 M HN 0.631 nan 8.290 nan 0.000 0.852 111 T N -0.227 114.344 114.554 0.029 0.000 2.840 111 T HA 0.145 4.495 4.350 -0.000 0.000 0.317 111 T C -0.355 174.357 174.700 0.020 0.000 1.401 111 T CA -0.276 61.841 62.100 0.029 0.000 1.028 111 T CB 1.007 69.902 68.868 0.045 0.000 1.317 111 T HN 0.787 nan 8.240 nan 0.000 0.495 112 D N 2.587 122.994 120.400 0.011 0.000 2.248 112 D HA -0.280 4.360 4.640 -0.000 0.000 0.189 112 D C 1.660 177.965 176.300 0.009 0.000 1.011 112 D CA 1.650 55.651 54.000 0.002 0.000 0.868 112 D CB -0.258 40.536 40.800 -0.011 0.000 0.931 112 D HN 0.600 nan 8.370 nan 0.000 0.449 113 R N 1.196 121.707 120.500 0.018 0.000 2.064 113 R HA -0.015 4.325 4.340 -0.000 0.000 0.228 113 R C 2.629 178.941 176.300 0.019 0.000 1.144 113 R CA 1.537 57.649 56.100 0.020 0.000 0.932 113 R CB -0.517 29.801 30.300 0.031 0.000 0.833 113 R HN 0.240 nan 8.270 nan 0.000 0.429 114 A N 1.099 123.933 122.820 0.023 0.000 1.834 114 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 114 A C 2.432 180.027 177.584 0.018 0.000 1.203 114 A CA 2.228 54.278 52.037 0.022 0.000 0.621 114 A CB -1.346 17.670 19.000 0.026 0.000 0.841 114 A HN 0.608 nan 8.150 nan 0.000 0.446 115 A N -0.580 122.251 122.820 0.018 0.000 1.985 115 A HA -0.313 4.007 4.320 -0.000 0.000 0.223 115 A C 2.175 179.766 177.584 0.012 0.000 1.189 115 A CA 2.396 54.442 52.037 0.015 0.000 0.658 115 A CB -0.653 18.357 19.000 0.017 0.000 0.820 115 A HN 0.631 nan 8.150 nan 0.000 0.464 116 R N -0.427 120.079 120.500 0.010 0.000 2.187 116 R HA -0.194 4.146 4.340 -0.000 0.000 0.215 116 R C 2.487 178.791 176.300 0.007 0.000 1.106 116 R CA 1.866 57.970 56.100 0.007 0.000 0.869 116 R CB -0.455 29.848 30.300 0.005 0.000 0.789 116 R HN 0.689 nan 8.270 nan 0.000 0.447 117 Q N 0.622 120.426 119.800 0.007 0.000 2.500 117 Q HA -0.047 4.293 4.340 -0.000 0.000 0.213 117 Q C 1.029 177.033 176.000 0.007 0.000 0.974 117 Q CA 1.452 57.259 55.803 0.006 0.000 0.918 117 Q CB -0.149 28.593 28.738 0.007 0.000 0.980 117 Q HN 0.462 nan 8.270 nan 0.000 0.505 118 A N 0.882 123.707 122.820 0.008 0.000 2.263 118 A HA 0.348 4.668 4.320 -0.000 0.000 0.205 118 A C 1.503 179.091 177.584 0.006 0.000 1.226 118 A CA 0.724 52.766 52.037 0.008 0.000 0.810 118 A CB -0.978 18.028 19.000 0.011 0.000 0.784 118 A HN 0.746 nan 8.150 nan 0.000 0.486 119 G N -1.928 106.875 108.800 0.004 0.000 2.143 119 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.248 119 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.248 119 G C -0.071 174.829 174.900 0.002 0.000 0.991 119 G CA 0.582 45.684 45.100 0.002 0.000 0.689 119 G HN 0.593 nan 8.290 nan 0.000 0.522 120 L N -1.440 119.785 121.223 0.004 0.000 2.409 120 L HA 0.858 5.198 4.340 -0.000 0.000 0.255 120 L C 0.523 177.399 176.870 0.010 0.000 1.027 120 L CA -0.605 54.238 54.840 0.005 0.000 0.834 120 L CB 2.252 44.315 42.059 0.007 0.000 1.426 120 L HN 0.356 nan 8.230 nan 0.000 0.411 121 G N -0.965 107.843 108.800 0.014 0.000 2.727 121 G HA2 0.842 4.802 3.960 -0.000 0.000 0.289 121 G HA3 0.842 4.802 3.960 -0.000 0.000 0.289 121 G C -1.109 173.815 174.900 0.040 0.000 1.418 121 G CA -0.128 44.987 45.100 0.025 0.000 0.818 121 G HN 0.987 nan 8.290 nan 0.000 0.486 122 G N -1.417 107.428 108.800 0.075 0.000 2.323 122 G HA2 0.398 4.358 3.960 -0.000 0.000 0.291 122 G HA3 0.398 4.358 3.960 -0.000 0.000 0.291 122 G C -1.215 173.803 174.900 0.196 0.000 1.278 122 G CA -0.457 44.729 45.100 0.143 0.000 0.860 122 G HN 0.703 nan 8.290 nan 0.000 0.504 123 E N 0.164 120.524 120.200 0.268 0.000 2.406 123 E HA 0.153 4.503 4.350 -0.000 0.000 0.258 123 E C -0.023 176.583 176.600 0.011 0.000 1.043 123 E CA -0.287 56.152 56.400 0.066 0.000 0.929 123 E CB 0.389 30.081 29.700 -0.014 0.000 0.969 123 E HN 0.474 nan 8.360 nan 0.000 0.462 124 I N 6.769 127.320 120.570 -0.033 0.000 2.308 124 I HA 0.061 4.231 4.170 -0.000 0.000 0.293 124 I C 0.759 176.848 176.117 -0.046 0.000 1.078 124 I CA -0.353 60.925 61.300 -0.037 0.000 1.292 124 I CB 0.400 38.364 38.000 -0.059 0.000 1.423 124 I HN 0.695 nan 8.210 nan 0.000 0.493 125 I N 6.947 127.502 120.570 -0.024 0.000 2.286 125 I HA -0.061 4.109 4.170 -0.000 0.000 0.245 125 I C 0.942 177.055 176.117 -0.006 0.000 1.104 125 I CA 0.668 61.952 61.300 -0.027 0.000 1.397 125 I CB -0.445 37.543 38.000 -0.020 0.000 1.072 125 I HN 0.757 nan 8.210 nan 0.000 0.417 126 C N -1.508 117.808 119.300 0.028 0.000 3.233 126 C HA 0.577 5.037 4.460 -0.000 0.000 0.358 126 C C -1.395 173.697 174.990 0.169 0.000 1.461 126 C CA -1.351 57.720 59.018 0.088 0.000 1.180 126 C CB 0.908 28.654 27.740 0.010 0.000 1.604 126 C HN 0.477 nan 8.230 nan 0.000 0.437 127 Y N -0.756 119.469 120.300 -0.124 0.000 2.592 127 Y HA 0.677 5.227 4.550 -0.000 0.000 0.334 127 Y C -0.096 175.677 175.900 -0.212 0.000 1.136 127 Y CA -0.521 57.478 58.100 -0.169 0.000 1.042 127 Y CB 1.046 39.424 38.460 -0.137 0.000 1.325 127 Y HN 1.153 nan 8.280 nan 0.000 0.457 128 V N -1.446 118.242 119.914 -0.376 0.000 3.612 128 V HA 0.839 4.959 4.120 -0.000 0.000 0.268 128 V C 0.490 176.268 176.094 -0.527 0.000 1.365 128 V CA 0.511 62.474 62.300 -0.561 0.000 1.044 128 V CB 0.177 31.528 31.823 -0.786 0.000 0.820 128 V HN 1.143 nan 8.190 nan 0.000 0.444 129 A N 0.000 122.618 122.820 -0.337 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 51.943 52.037 -0.157 0.000 0.836 129 A CB 0.000 18.919 19.000 -0.136 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486