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 2x9s_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.298 177.300 -0.003 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.002 0.000 0.726 3 R N 1.731 122.229 120.500 -0.003 0.000 2.410 3 R HA 0.737 5.077 4.340 -0.000 0.000 0.288 3 R C -0.448 175.849 176.300 -0.004 0.000 1.051 3 R CA -0.210 55.888 56.100 -0.003 0.000 1.021 3 R CB 0.915 31.213 30.300 -0.003 0.000 1.032 3 R HN 0.547 nan 8.270 nan 0.000 0.481 4 A N 5.825 128.642 122.820 -0.005 0.000 2.938 4 A HA 0.205 4.525 4.320 -0.000 0.000 0.344 4 A C -0.532 177.048 177.584 -0.008 0.000 1.142 4 A CA -0.906 51.128 52.037 -0.006 0.000 0.841 4 A CB -0.030 18.966 19.000 -0.006 0.000 1.083 4 A HN 0.849 nan 8.150 nan 0.000 0.479 5 K N 0.408 120.803 120.400 -0.008 0.000 2.469 5 K HA 0.114 4.434 4.320 -0.000 0.000 0.274 5 K C 0.676 177.267 176.600 -0.015 0.000 0.983 5 K CA 0.459 56.740 56.287 -0.010 0.000 0.974 5 K CB 0.103 32.597 32.500 -0.010 0.000 0.913 5 K HN 0.195 nan 8.250 nan 0.000 0.493 6 T N 2.105 116.648 114.554 -0.017 0.000 2.620 6 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 6 T C 1.494 176.177 174.700 -0.029 0.000 1.044 6 T CA 2.199 64.284 62.100 -0.026 0.000 1.161 6 T CB -0.895 67.954 68.868 -0.031 0.000 0.862 6 T HN 0.991 nan 8.240 nan 0.000 0.438 7 G N -0.159 108.626 108.800 -0.026 0.000 3.729 7 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.327 7 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.327 7 G C 1.173 176.054 174.900 -0.031 0.000 1.293 7 G CA 0.883 45.968 45.100 -0.024 0.000 1.011 7 G HN 0.747 nan 8.290 nan 0.000 0.673 8 V N 0.500 120.393 119.914 -0.034 0.000 3.473 8 V HA 0.210 4.330 4.120 -0.000 0.000 0.253 8 V C 2.765 178.827 176.094 -0.053 0.000 1.340 8 V CA 1.621 63.898 62.300 -0.039 0.000 1.103 8 V CB 0.636 32.443 31.823 -0.028 0.000 0.881 8 V HN 0.758 nan 8.190 nan 0.000 0.451 9 V N 1.067 120.951 119.914 -0.051 0.000 2.250 9 V HA -0.384 3.736 4.120 -0.000 0.000 0.253 9 V C 2.507 178.544 176.094 -0.094 0.000 1.065 9 V CA 3.044 65.310 62.300 -0.057 0.000 1.039 9 V CB -1.053 30.743 31.823 -0.045 0.000 0.647 9 V HN 0.560 nan 8.190 nan 0.000 0.446 10 R N -0.137 120.281 120.500 -0.137 0.000 2.066 10 R HA -0.182 4.158 4.340 -0.000 0.000 0.232 10 R C 2.619 178.701 176.300 -0.364 0.000 1.131 10 R CA 1.888 57.824 56.100 -0.274 0.000 0.955 10 R CB -0.323 29.795 30.300 -0.303 0.000 0.851 10 R HN 0.495 nan 8.270 nan 0.000 0.432 11 R N 0.545 120.910 120.500 -0.224 0.000 2.119 11 R HA -0.183 4.157 4.340 -0.000 0.000 0.246 11 R C 2.228 178.486 176.300 -0.071 0.000 1.146 11 R CA 1.964 57.983 56.100 -0.134 0.000 0.962 11 R CB -0.129 30.134 30.300 -0.061 0.000 0.863 11 R HN 0.252 nan 8.270 nan 0.000 0.442 12 R N 0.064 120.525 120.500 -0.065 0.000 2.081 12 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 12 R C 2.179 178.474 176.300 -0.008 0.000 1.131 12 R CA 1.341 57.424 56.100 -0.028 0.000 0.960 12 R CB -0.165 30.118 30.300 -0.027 0.000 0.856 12 R HN 0.145 nan 8.270 nan 0.000 0.436 13 K N 0.325 120.709 120.400 -0.027 0.000 2.097 13 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 13 K C 1.890 178.563 176.600 0.123 0.000 1.050 13 K CA 1.486 57.790 56.287 0.028 0.000 0.938 13 K CB -0.569 31.942 32.500 0.018 0.000 0.718 13 K HN 0.551 nan 8.250 nan 0.000 0.442 14 H N 0.526 119.587 119.070 -0.015 0.000 2.389 14 H HA 0.029 4.585 4.556 -0.000 0.000 0.299 14 H C 1.994 177.309 175.328 -0.022 0.000 1.081 14 H CA 0.792 56.829 56.048 -0.019 0.000 1.345 14 H CB 0.294 30.047 29.762 -0.014 0.000 1.393 14 H HN 0.160 nan 8.280 nan 0.000 0.520 15 K N 0.961 121.425 120.400 0.106 0.000 2.025 15 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 15 K C 2.205 178.817 176.600 0.021 0.000 1.049 15 K CA 0.685 56.998 56.287 0.044 0.000 0.933 15 K CB 0.031 32.544 32.500 0.022 0.000 0.714 15 K HN 0.109 nan 8.250 nan 0.000 0.438 16 K N 1.306 121.720 120.400 0.023 0.000 2.059 16 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 16 K C 2.007 178.606 176.600 -0.003 0.000 1.050 16 K CA 1.513 57.805 56.287 0.008 0.000 0.927 16 K CB -0.109 32.399 32.500 0.013 0.000 0.714 16 K HN 0.129 nan 8.250 nan 0.000 0.447 17 I N 0.788 121.359 120.570 0.002 0.000 2.286 17 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 17 I C 2.237 178.330 176.117 -0.039 0.000 1.104 17 I CA 0.663 61.948 61.300 -0.026 0.000 1.397 17 I CB -0.064 37.910 38.000 -0.043 0.000 1.072 17 I HN 0.185 nan 8.210 nan 0.000 0.417 18 L N 0.703 121.907 121.223 -0.031 0.000 2.079 18 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 18 L C 2.561 179.392 176.870 -0.066 0.000 1.081 18 L CA 1.429 56.243 54.840 -0.043 0.000 0.752 18 L CB -0.511 41.532 42.059 -0.027 0.000 0.896 18 L HN 0.199 nan 8.230 nan 0.000 0.433 19 K N -0.034 120.335 120.400 -0.052 0.000 2.097 19 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 19 K C 1.980 178.523 176.600 -0.096 0.000 1.049 19 K CA 1.106 57.355 56.287 -0.063 0.000 0.933 19 K CB 0.095 32.572 32.500 -0.040 0.000 0.717 19 K HN 0.145 nan 8.250 nan 0.000 0.442 20 L N 0.399 121.569 121.223 -0.088 0.000 2.291 20 L HA -0.016 4.324 4.340 -0.000 0.000 0.214 20 L C 2.103 178.835 176.870 -0.230 0.000 1.120 20 L CA 1.425 56.202 54.840 -0.105 0.000 0.799 20 L CB -1.054 40.976 42.059 -0.047 0.000 0.925 20 L HN 0.234 nan 8.230 nan 0.000 0.446 21 A N -1.438 121.229 122.820 -0.255 0.000 2.251 21 A HA 0.004 4.324 4.320 -0.000 0.000 0.209 21 A C 0.983 178.170 177.584 -0.662 0.000 1.187 21 A CA -0.107 51.623 52.037 -0.512 0.000 0.823 21 A CB -0.175 18.787 19.000 -0.064 0.000 0.846 21 A HN 0.014 nan 8.150 nan 0.000 0.486 22 K N 0.144 120.305 120.400 -0.399 0.000 2.511 22 K HA 0.204 4.524 4.320 -0.000 0.000 0.280 22 K C 1.291 177.697 176.600 -0.324 0.000 1.008 22 K CA 1.201 57.326 56.287 -0.270 0.000 1.050 22 K CB 0.226 32.626 32.500 -0.166 0.000 0.889 22 K HN 0.749 nan 8.250 nan 0.000 0.484 23 G N 2.979 111.681 108.800 -0.164 0.000 2.308 23 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.221 23 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.221 23 G C 0.249 175.223 174.900 0.124 0.000 1.032 23 G CA -0.240 44.831 45.100 -0.048 0.000 0.623 23 G HN 0.591 nan 8.290 nan 0.000 0.506 24 Y N 0.151 120.484 120.300 0.056 0.000 2.607 24 Y HA 0.260 4.810 4.550 -0.000 0.000 0.348 24 Y C 1.210 177.194 175.900 0.139 0.000 1.261 24 Y CA -0.589 57.571 58.100 0.100 0.000 1.480 24 Y CB 0.423 38.929 38.460 0.076 0.000 1.358 24 Y HN 0.323 nan 8.280 nan 0.000 0.630 25 W N 2.676 124.076 121.300 0.166 0.000 2.218 25 W HA 0.338 4.998 4.660 -0.000 0.000 0.326 25 W C 0.504 177.060 176.519 0.062 0.000 1.276 25 W CA 0.351 57.745 57.345 0.082 0.000 1.210 25 W CB 0.292 29.780 29.460 0.047 0.000 1.143 25 W HN 0.877 nan 8.180 nan 0.000 0.563 26 G N 4.432 112.952 108.800 -0.467 0.000 2.652 26 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.318 26 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.318 26 G C 0.859 175.748 174.900 -0.018 0.000 1.295 26 G CA 1.044 45.990 45.100 -0.257 0.000 0.999 26 G HN 0.708 nan 8.290 nan 0.000 0.548 27 L N 0.872 122.131 121.223 0.060 0.000 2.456 27 L HA 0.060 4.400 4.340 -0.000 0.000 0.224 27 L C 2.994 179.910 176.870 0.078 0.000 1.148 27 L CA 1.016 55.886 54.840 0.050 0.000 0.825 27 L CB -0.373 41.714 42.059 0.048 0.000 0.937 27 L HN 0.423 nan 8.230 nan 0.000 0.450 28 R N -0.143 120.440 120.500 0.138 0.000 2.285 28 R HA -0.080 4.260 4.340 -0.000 0.000 0.213 28 R C 1.941 178.375 176.300 0.224 0.000 1.068 28 R CA 1.337 57.535 56.100 0.162 0.000 1.004 28 R CB -0.049 30.352 30.300 0.169 0.000 0.873 28 R HN 0.422 nan 8.270 nan 0.000 0.467 29 S N -1.372 114.418 115.700 0.151 0.000 2.666 29 S HA 0.222 4.692 4.470 -0.000 0.000 0.239 29 S C 1.154 175.761 174.600 0.012 0.000 1.031 29 S CA -0.550 57.699 58.200 0.082 0.000 1.015 29 S CB 0.601 63.835 63.200 0.057 0.000 0.981 29 S HN -0.020 nan 8.310 nan 0.000 0.547 30 K N 1.479 121.885 120.400 0.009 0.000 2.436 30 K HA 0.323 4.643 4.320 -0.000 0.000 0.198 30 K C 0.495 177.083 176.600 -0.019 0.000 1.174 30 K CA 0.245 56.523 56.287 -0.014 0.000 0.951 30 K CB 0.171 32.656 32.500 -0.025 0.000 1.040 30 K HN 0.319 nan 8.250 nan 0.000 0.536 31 S N 1.256 116.948 115.700 -0.015 0.000 2.409 31 S HA 0.348 4.818 4.470 -0.000 0.000 0.308 31 S C 0.387 174.943 174.600 -0.073 0.000 1.080 31 S CA -0.569 57.609 58.200 -0.036 0.000 1.081 31 S CB -1.001 62.186 63.200 -0.021 0.000 1.009 31 S HN 0.240 nan 8.310 nan 0.000 0.502 32 F N 4.684 124.562 119.950 -0.120 0.000 2.515 32 F HA 0.278 4.805 4.527 -0.000 0.000 0.357 32 F C 1.420 177.050 175.800 -0.283 0.000 1.240 32 F CA 0.636 58.509 58.000 -0.212 0.000 1.411 32 F CB -1.520 37.294 39.000 -0.310 0.000 1.546 32 F HN 0.927 nan 8.300 nan 0.000 0.613 33 R N -1.485 118.916 120.500 -0.165 0.000 2.707 33 R HA 0.051 4.391 4.340 -0.000 0.000 0.101 33 R C 1.688 177.940 176.300 -0.080 0.000 0.851 33 R CA 0.144 56.164 56.100 -0.133 0.000 2.367 33 R CB -0.252 29.980 30.300 -0.113 0.000 1.548 33 R HN 0.229 nan 8.270 nan 0.000 0.505 34 K N 0.676 121.046 120.400 -0.049 0.000 2.262 34 K HA 0.227 4.547 4.320 -0.000 0.000 0.200 34 K C 1.725 178.315 176.600 -0.017 0.000 1.049 34 K CA 0.978 57.255 56.287 -0.018 0.000 0.979 34 K CB 0.428 32.935 32.500 0.012 0.000 0.773 34 K HN 0.234 nan 8.250 nan 0.000 0.474 35 A N 2.088 124.900 122.820 -0.013 0.000 1.877 35 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 35 A C 2.246 179.796 177.584 -0.057 0.000 1.186 35 A CA 1.627 53.686 52.037 0.037 0.000 0.620 35 A CB -0.489 18.526 19.000 0.025 0.000 0.822 35 A HN 0.288 nan 8.150 nan 0.000 0.443 36 R N 0.012 120.413 120.500 -0.164 0.000 2.083 36 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 36 R C 1.971 177.934 176.300 -0.561 0.000 1.137 36 R CA 2.023 57.896 56.100 -0.378 0.000 0.951 36 R CB -0.427 29.645 30.300 -0.379 0.000 0.851 36 R HN 0.650 nan 8.270 nan 0.000 0.434 37 E N -0.466 119.572 120.200 -0.269 0.000 2.085 37 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 37 E C 1.960 178.527 176.600 -0.054 0.000 0.994 37 E CA 2.048 58.416 56.400 -0.053 0.000 0.801 37 E CB -0.080 29.642 29.700 0.036 0.000 0.743 37 E HN 0.448 nan 8.360 nan 0.000 0.453 38 T N 1.495 115.995 114.554 -0.091 0.000 2.684 38 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 38 T C 1.899 176.531 174.700 -0.114 0.000 1.036 38 T CA 0.921 62.945 62.100 -0.127 0.000 1.148 38 T CB -0.220 68.536 68.868 -0.187 0.000 0.863 38 T HN 0.110 nan 8.240 nan 0.000 0.436 39 L N -0.327 120.851 121.223 -0.074 0.000 2.191 39 L HA -0.010 4.330 4.340 -0.000 0.000 0.212 39 L C 2.243 179.108 176.870 -0.009 0.000 1.103 39 L CA 1.098 55.928 54.840 -0.016 0.000 0.769 39 L CB -0.604 41.432 42.059 -0.038 0.000 0.908 39 L HN 0.296 nan 8.230 nan 0.000 0.438 40 F N 0.042 119.962 119.950 -0.049 0.000 2.069 40 F HA -0.296 4.231 4.527 -0.000 0.000 0.298 40 F C 2.672 178.377 175.800 -0.159 0.000 1.113 40 F CA 0.796 58.745 58.000 -0.085 0.000 1.214 40 F CB -0.250 38.699 39.000 -0.085 0.000 0.978 40 F HN 0.084 nan 8.300 nan 0.000 0.474 41 A N -0.035 122.774 122.820 -0.018 0.000 1.930 41 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 41 A C 2.252 179.585 177.584 -0.418 0.000 1.175 41 A CA 1.440 53.263 52.037 -0.358 0.000 0.627 41 A CB -1.122 17.633 19.000 -0.408 0.000 0.815 41 A HN 0.337 nan 8.150 nan 0.000 0.443 42 A N -0.547 122.198 122.820 -0.125 0.000 2.019 42 A HA 0.143 4.463 4.320 -0.000 0.000 0.219 42 A C 2.260 179.873 177.584 0.047 0.000 1.164 42 A CA 1.796 53.854 52.037 0.034 0.000 0.644 42 A CB -1.050 18.013 19.000 0.105 0.000 0.805 42 A HN 0.657 nan 8.150 nan 0.000 0.449 43 G N -0.336 108.478 108.800 0.023 0.000 2.396 43 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.214 43 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.214 43 G C 1.429 176.356 174.900 0.045 0.000 1.166 43 G CA 0.774 45.907 45.100 0.054 0.000 0.793 43 G HN 0.520 nan 8.290 nan 0.000 0.533 44 N N -0.008 118.669 118.700 -0.038 0.000 2.171 44 N HA -0.045 4.695 4.740 -0.000 0.000 0.184 44 N C 1.919 177.466 175.510 0.063 0.000 1.021 44 N CA 0.677 53.717 53.050 -0.016 0.000 0.854 44 N CB -0.462 37.956 38.487 -0.114 0.000 0.994 44 N HN 0.498 nan 8.380 nan 0.000 0.426 45 Y N 1.759 121.992 120.300 -0.111 0.000 2.069 45 Y HA -0.306 4.244 4.550 -0.000 0.000 0.278 45 Y C 2.626 178.240 175.900 -0.477 0.000 1.175 45 Y CA 0.913 58.764 58.100 -0.414 0.000 1.134 45 Y CB -0.197 38.018 38.460 -0.407 0.000 0.965 45 Y HN 0.086 nan 8.280 nan 0.000 0.498 46 A N 0.011 122.831 122.820 -0.001 0.000 1.841 46 A HA -0.332 3.988 4.320 -0.000 0.000 0.216 46 A C 1.979 179.632 177.584 0.115 0.000 1.199 46 A CA 1.926 53.995 52.037 0.054 0.000 0.621 46 A CB -1.697 17.360 19.000 0.097 0.000 0.835 46 A HN 0.649 nan 8.150 nan 0.000 0.445 47 Y N 0.604 120.924 120.300 0.034 0.000 2.228 47 Y HA -0.217 4.333 4.550 -0.000 0.000 0.285 47 Y C 2.494 178.440 175.900 0.077 0.000 1.178 47 Y CA 1.766 59.895 58.100 0.049 0.000 1.202 47 Y CB -0.285 38.196 38.460 0.034 0.000 0.974 47 Y HN 0.317 nan 8.280 nan 0.000 0.527 48 A N -1.122 121.851 122.820 0.255 0.000 1.970 48 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 48 A C 1.615 179.372 177.584 0.289 0.000 1.170 48 A CA 1.422 53.614 52.037 0.259 0.000 0.645 48 A CB -0.734 18.465 19.000 0.331 0.000 0.816 48 A HN 0.598 nan 8.150 nan 0.000 0.447 49 H N -0.219 118.887 119.070 0.060 0.000 2.512 49 H HA 0.125 4.681 4.556 -0.000 0.000 0.279 49 H C 2.073 177.396 175.328 -0.009 0.000 0.999 49 H CA 0.820 56.880 56.048 0.020 0.000 1.283 49 H CB -0.132 29.648 29.762 0.031 0.000 1.421 49 H HN 0.459 nan 8.280 nan 0.000 0.554 50 R N 0.579 121.129 120.500 0.082 0.000 2.092 50 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 50 R C 1.889 178.170 176.300 -0.031 0.000 1.119 50 R CA 0.801 56.904 56.100 0.006 0.000 0.970 50 R CB 0.152 30.418 30.300 -0.057 0.000 0.864 50 R HN 0.193 nan 8.270 nan 0.000 0.440 51 K N 0.867 121.224 120.400 -0.072 0.000 1.985 51 K HA -0.112 4.208 4.320 -0.000 0.000 0.210 51 K C 2.082 178.668 176.600 -0.024 0.000 1.047 51 K CA 1.305 57.550 56.287 -0.070 0.000 0.932 51 K CB -0.303 32.146 32.500 -0.084 0.000 0.716 51 K HN 0.216 nan 8.250 nan 0.000 0.439 52 R N 0.723 121.217 120.500 -0.010 0.000 2.105 52 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 52 R C 2.501 178.778 176.300 -0.039 0.000 1.135 52 R CA 1.230 57.304 56.100 -0.043 0.000 0.967 52 R CB -0.386 29.855 30.300 -0.098 0.000 0.861 52 R HN 0.225 nan 8.270 nan 0.000 0.442 53 R N 1.774 122.276 120.500 0.004 0.000 2.113 53 R HA -0.213 4.127 4.340 -0.000 0.000 0.244 53 R C 1.944 178.309 176.300 0.109 0.000 1.142 53 R CA 2.055 58.200 56.100 0.075 0.000 0.953 53 R CB -0.053 30.313 30.300 0.110 0.000 0.860 53 R HN 0.144 nan 8.270 nan 0.000 0.438 54 K N -0.248 120.179 120.400 0.046 0.000 2.044 54 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 54 K C 2.267 178.858 176.600 -0.014 0.000 1.049 54 K CA 2.062 58.366 56.287 0.028 0.000 0.927 54 K CB -0.174 32.337 32.500 0.018 0.000 0.713 54 K HN 0.268 nan 8.250 nan 0.000 0.443 55 R N 0.850 121.329 120.500 -0.036 0.000 2.081 55 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 55 R C 1.786 177.996 176.300 -0.150 0.000 1.131 55 R CA 1.406 57.461 56.100 -0.075 0.000 0.960 55 R CB -0.438 29.823 30.300 -0.066 0.000 0.856 55 R HN 0.284 nan 8.270 nan 0.000 0.436 56 D N 0.425 120.723 120.400 -0.171 0.000 2.149 56 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 56 D C 1.759 177.739 176.300 -0.534 0.000 0.990 56 D CA 1.284 55.092 54.000 -0.319 0.000 0.839 56 D CB -0.217 40.376 40.800 -0.344 0.000 0.948 56 D HN 0.145 nan 8.370 nan 0.000 0.460 57 F N 1.090 120.716 119.950 -0.540 0.000 2.293 57 F HA 0.039 4.566 4.527 -0.000 0.000 0.297 57 F C 2.443 177.462 175.800 -1.302 0.000 1.089 57 F CA 0.532 57.907 58.000 -1.042 0.000 1.377 57 F CB -0.129 38.113 39.000 -1.263 0.000 1.051 57 F HN -0.183 nan 8.300 nan 0.000 0.511 58 R N 0.147 120.284 120.500 -0.605 0.000 2.097 58 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 58 R C 2.325 178.527 176.300 -0.163 0.000 1.135 58 R CA 1.436 57.425 56.100 -0.185 0.000 0.934 58 R CB -0.542 29.738 30.300 -0.033 0.000 0.846 58 R HN 0.106 nan 8.270 nan 0.000 0.431 59 R N 1.036 121.402 120.500 -0.223 0.000 2.115 59 R HA -0.179 4.160 4.340 -0.000 0.000 0.239 59 R C 2.333 178.517 176.300 -0.193 0.000 1.133 59 R CA 1.348 57.330 56.100 -0.197 0.000 0.935 59 R CB -1.291 28.880 30.300 -0.215 0.000 0.853 59 R HN 0.328 nan 8.270 nan 0.000 0.433 60 L N -0.008 121.031 121.223 -0.307 0.000 1.978 60 L HA -0.260 4.080 4.340 -0.000 0.000 0.218 60 L C 2.243 179.105 176.870 -0.013 0.000 1.075 60 L CA 2.111 56.809 54.840 -0.238 0.000 0.767 60 L CB -0.735 41.073 42.059 -0.417 0.000 0.890 60 L HN 0.256 nan 8.230 nan 0.000 0.434 61 W N 0.544 121.861 121.300 0.028 0.000 2.311 61 W HA -0.262 4.398 4.660 0.000 0.000 0.326 61 W C 2.708 179.255 176.519 0.046 0.000 1.239 61 W CA 1.046 58.432 57.345 0.068 0.000 1.258 61 W CB -1.487 28.040 29.460 0.112 0.000 1.165 61 W HN 0.210 nan 8.180 nan 0.000 0.466 62 I N 0.033 120.738 120.570 0.224 0.000 2.145 62 I HA -0.364 3.806 4.170 -0.000 0.000 0.244 62 I C 2.214 178.295 176.117 -0.060 0.000 1.075 62 I CA 1.825 63.100 61.300 -0.043 0.000 1.332 62 I CB -1.269 36.539 38.000 -0.320 0.000 1.033 62 I HN -0.218 nan 8.210 nan 0.000 0.410 63 V N 0.683 120.568 119.914 -0.048 0.000 2.392 63 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 63 V C 2.548 178.659 176.094 0.029 0.000 1.059 63 V CA 1.890 64.170 62.300 -0.032 0.000 1.051 63 V CB -0.783 31.008 31.823 -0.053 0.000 0.658 63 V HN 0.391 nan 8.190 nan 0.000 0.455 64 R N -0.439 120.104 120.500 0.071 0.000 2.062 64 R HA 0.052 4.392 4.340 -0.000 0.000 0.226 64 R C 2.300 178.650 176.300 0.083 0.000 1.125 64 R CA 1.321 57.457 56.100 0.061 0.000 0.966 64 R CB -0.361 29.989 30.300 0.083 0.000 0.861 64 R HN 0.387 nan 8.270 nan 0.000 0.433 65 I N 1.235 121.930 120.570 0.208 0.000 2.399 65 I HA -0.336 3.834 4.170 -0.000 0.000 0.254 65 I C 2.153 178.530 176.117 0.433 0.000 1.146 65 I CA 1.326 62.853 61.300 0.378 0.000 1.412 65 I CB -0.371 37.983 38.000 0.590 0.000 1.076 65 I HN 0.353 nan 8.210 nan 0.000 0.432 66 N N 0.340 119.238 118.700 0.330 0.000 2.148 66 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 66 N C 2.068 177.664 175.510 0.143 0.000 1.031 66 N CA 0.974 54.202 53.050 0.297 0.000 0.848 66 N CB 0.005 38.609 38.487 0.195 0.000 1.005 66 N HN 0.260 nan 8.380 nan 0.000 0.427 67 A N 1.287 124.145 122.820 0.063 0.000 1.873 67 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 67 A C 2.337 179.889 177.584 -0.054 0.000 1.193 67 A CA 2.147 54.185 52.037 0.001 0.000 0.629 67 A CB -1.306 17.681 19.000 -0.022 0.000 0.826 67 A HN 0.496 nan 8.150 nan 0.000 0.447 68 A N -0.276 122.470 122.820 -0.123 0.000 1.859 68 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 68 A C 2.446 179.877 177.584 -0.255 0.000 1.198 68 A CA 2.332 54.189 52.037 -0.299 0.000 0.629 68 A CB -1.680 16.934 19.000 -0.643 0.000 0.830 68 A HN 1.391 nan 8.150 nan 0.000 0.446 69 C N -1.820 117.453 119.300 -0.045 0.000 2.491 69 C HA 0.313 4.773 4.460 -0.000 0.000 0.277 69 C C 2.298 177.278 174.990 -0.017 0.000 1.455 69 C CA 0.397 59.397 59.018 -0.030 0.000 1.758 69 C CB -1.662 26.029 27.740 -0.083 0.000 1.745 69 C HN 0.520 nan 8.230 nan 0.000 0.558 70 R N 0.224 120.726 120.500 0.003 0.000 2.299 70 R HA 0.070 4.410 4.340 -0.000 0.000 0.197 70 R C 2.259 178.567 176.300 0.014 0.000 0.971 70 R CA 0.565 56.683 56.100 0.029 0.000 1.030 70 R CB -0.172 30.151 30.300 0.039 0.000 0.932 70 R HN 0.675 nan 8.270 nan 0.000 0.477 71 Q N -1.271 118.504 119.800 -0.041 0.000 2.425 71 Q HA -0.011 4.329 4.340 -0.000 0.000 0.204 71 Q C 0.217 176.317 176.000 0.166 0.000 0.933 71 Q CA 0.724 56.525 55.803 -0.004 0.000 0.939 71 Q CB 0.511 29.190 28.738 -0.098 0.000 1.044 71 Q HN 0.574 nan 8.270 nan 0.000 0.513 72 H N -1.441 117.632 119.070 0.005 0.000 2.567 72 H HA 0.284 4.840 4.556 -0.000 0.000 0.267 72 H C 0.658 175.979 175.328 -0.012 0.000 1.148 72 H CA -0.386 55.657 56.048 -0.008 0.000 1.031 72 H CB 1.050 30.797 29.762 -0.024 0.000 1.691 72 H HN 0.339 nan 8.280 nan 0.000 0.588 73 G N 1.528 110.395 108.800 0.111 0.000 2.947 73 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 73 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 73 G C -0.182 174.757 174.900 0.065 0.000 1.481 73 G CA -0.385 44.756 45.100 0.069 0.000 1.006 73 G HN 0.247 nan 8.290 nan 0.000 0.561 74 L N 1.735 122.995 121.223 0.062 0.000 2.594 74 L HA 0.343 4.683 4.340 -0.000 0.000 0.323 74 L C 0.359 177.287 176.870 0.097 0.000 1.306 74 L CA 0.293 55.178 54.840 0.075 0.000 0.841 74 L CB -1.158 40.949 42.059 0.079 0.000 1.055 74 L HN 1.335 nan 8.230 nan 0.000 0.565 75 N N -0.725 118.051 118.700 0.127 0.000 2.457 75 N HA 0.215 4.955 4.740 -0.000 0.000 0.290 75 N C 0.626 176.282 175.510 0.243 0.000 1.232 75 N CA -0.597 52.555 53.050 0.171 0.000 0.852 75 N CB -0.038 38.536 38.487 0.145 0.000 1.313 75 N HN 0.712 nan 8.380 nan 0.000 0.522 76 Y N 1.015 121.426 120.300 0.186 0.000 2.096 76 Y HA -0.341 4.209 4.550 -0.000 0.000 0.278 76 Y C 2.051 178.047 175.900 0.160 0.000 1.192 76 Y CA 2.806 61.036 58.100 0.217 0.000 1.143 76 Y CB -0.523 38.032 38.460 0.158 0.000 0.963 76 Y HN 0.581 nan 8.280 nan 0.000 0.505 77 S N -0.533 115.315 115.700 0.245 0.000 2.369 77 S HA -0.297 4.173 4.470 -0.000 0.000 0.225 77 S C 1.873 176.499 174.600 0.042 0.000 1.043 77 S CA 2.056 60.334 58.200 0.131 0.000 1.074 77 S CB -0.928 62.342 63.200 0.118 0.000 0.962 77 S HN 0.620 nan 8.310 nan 0.000 0.433 78 T N 1.959 116.567 114.554 0.091 0.000 2.590 78 T HA -0.047 4.303 4.350 -0.000 0.000 0.257 78 T C 1.389 176.167 174.700 0.130 0.000 1.080 78 T CA 1.276 63.447 62.100 0.119 0.000 1.180 78 T CB -0.849 68.094 68.868 0.124 0.000 0.865 78 T HN 0.446 nan 8.240 nan 0.000 0.403 79 F N 1.434 121.352 119.950 -0.054 0.000 2.079 79 F HA -0.296 4.231 4.527 -0.000 0.000 0.296 79 F C 1.944 177.647 175.800 -0.161 0.000 1.084 79 F CA 1.129 59.068 58.000 -0.102 0.000 1.236 79 F CB -0.137 38.806 39.000 -0.096 0.000 0.984 79 F HN 0.079 nan 8.300 nan 0.000 0.488 80 I N -0.050 120.276 120.570 -0.408 0.000 2.315 80 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 80 I C 2.264 178.268 176.117 -0.189 0.000 1.117 80 I CA 1.603 62.596 61.300 -0.510 0.000 1.404 80 I CB -1.854 35.792 38.000 -0.590 0.000 1.071 80 I HN 0.290 nan 8.210 nan 0.000 0.419 81 H N 1.270 120.241 119.070 -0.166 0.000 2.293 81 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 81 H C 2.257 177.540 175.328 -0.075 0.000 1.082 81 H CA 1.846 57.839 56.048 -0.091 0.000 1.308 81 H CB -0.664 29.072 29.762 -0.043 0.000 1.375 81 H HN 0.252 nan 8.280 nan 0.000 0.495 82 G N 0.724 109.483 108.800 -0.069 0.000 2.529 82 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 82 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 82 G C 1.689 176.511 174.900 -0.129 0.000 1.177 82 G CA 1.214 46.247 45.100 -0.111 0.000 0.773 82 G HN 0.366 nan 8.290 nan 0.000 0.573 83 L N 0.555 121.698 121.223 -0.135 0.000 1.990 83 L HA -0.045 4.295 4.340 -0.000 0.000 0.213 83 L C 2.745 179.532 176.870 -0.138 0.000 1.072 83 L CA 2.004 56.748 54.840 -0.159 0.000 0.755 83 L CB -0.817 41.067 42.059 -0.292 0.000 0.889 83 L HN 0.127 nan 8.230 nan 0.000 0.432 84 K N -0.054 120.264 120.400 -0.136 0.000 2.044 84 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 84 K C 2.084 178.621 176.600 -0.105 0.000 1.049 84 K CA 1.743 57.977 56.287 -0.088 0.000 0.927 84 K CB -0.130 32.366 32.500 -0.008 0.000 0.713 84 K HN 0.253 nan 8.250 nan 0.000 0.443 85 K N -0.953 119.337 120.400 -0.184 0.000 2.044 85 K HA 0.068 4.388 4.320 -0.000 0.000 0.204 85 K C 2.066 178.596 176.600 -0.117 0.000 1.049 85 K CA 0.921 57.102 56.287 -0.176 0.000 0.945 85 K CB -0.181 32.146 32.500 -0.288 0.000 0.724 85 K HN 0.165 nan 8.250 nan 0.000 0.440 86 A N 0.676 123.427 122.820 -0.114 0.000 2.084 86 A HA -0.104 4.216 4.320 -0.000 0.000 0.221 86 A C 1.727 179.273 177.584 -0.064 0.000 1.161 86 A CA 1.839 53.829 52.037 -0.078 0.000 0.653 86 A CB -0.834 18.126 19.000 -0.066 0.000 0.802 86 A HN 0.527 nan 8.150 nan 0.000 0.457 87 G N -1.255 107.503 108.800 -0.069 0.000 2.175 87 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 87 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 87 G C 0.268 175.136 174.900 -0.053 0.000 0.982 87 G CA 0.042 45.109 45.100 -0.054 0.000 0.641 87 G HN 1.135 nan 8.290 nan 0.000 0.527 88 I N -0.242 120.291 120.570 -0.063 0.000 2.293 88 I HA 0.423 4.593 4.170 -0.000 0.000 0.299 88 I C 0.966 177.039 176.117 -0.074 0.000 1.153 88 I CA -0.074 61.189 61.300 -0.061 0.000 1.302 88 I CB 0.821 38.785 38.000 -0.061 0.000 1.460 88 I HN 0.199 nan 8.210 nan 0.000 0.552 89 E N 4.312 124.477 120.200 -0.057 0.000 2.416 89 E HA 0.037 4.387 4.350 -0.000 0.000 0.189 89 E C 0.592 177.160 176.600 -0.053 0.000 1.091 89 E CA -0.092 56.276 56.400 -0.053 0.000 0.889 89 E CB 0.429 30.107 29.700 -0.037 0.000 1.015 89 E HN 0.748 nan 8.360 nan 0.000 0.479 90 V N 0.332 120.211 119.914 -0.059 0.000 2.987 90 V HA -0.151 3.969 4.120 -0.000 0.000 0.130 90 V C 1.654 177.708 176.094 -0.066 0.000 0.992 90 V CA 0.685 62.953 62.300 -0.054 0.000 1.418 90 V CB -0.374 31.422 31.823 -0.044 0.000 0.961 90 V HN 0.409 nan 8.190 nan 0.000 0.398 91 D N 0.324 120.687 120.400 -0.061 0.000 4.494 91 D HA -0.380 4.260 4.640 -0.000 0.000 0.296 91 D C 1.179 177.430 176.300 -0.082 0.000 0.698 91 D CA 2.653 56.619 54.000 -0.057 0.000 1.701 91 D CB -0.478 40.265 40.800 -0.095 0.000 0.986 91 D HN 0.736 nan 8.370 nan 0.000 0.424 92 R N 0.798 121.250 120.500 -0.080 0.000 2.992 92 R HA -0.287 4.053 4.340 -0.000 0.000 0.263 92 R C 0.937 177.139 176.300 -0.163 0.000 0.902 92 R CA 1.578 57.626 56.100 -0.086 0.000 0.667 92 R CB -0.867 29.375 30.300 -0.098 0.000 1.504 92 R HN 0.449 nan 8.270 nan 0.000 0.489 93 K N 1.211 121.574 120.400 -0.063 0.000 2.666 93 K HA -0.407 3.913 4.320 -0.000 0.000 0.196 93 K C 1.424 177.699 176.600 -0.541 0.000 0.808 93 K CA 2.780 59.042 56.287 -0.043 0.000 0.967 93 K CB -1.025 31.661 32.500 0.309 0.000 1.358 93 K HN 0.720 nan 8.250 nan 0.000 0.576 94 N N 0.338 118.246 118.700 -1.320 0.000 2.069 94 N HA -0.186 4.554 4.740 -0.000 0.000 0.196 94 N C 1.464 176.490 175.510 -0.806 0.000 1.024 94 N CA 2.134 53.995 53.050 -1.981 0.000 0.869 94 N CB -0.290 37.290 38.487 -1.512 0.000 1.035 94 N HN 0.362 nan 8.380 nan 0.000 0.434 95 L N -0.550 120.404 121.223 -0.449 0.000 2.395 95 L HA 0.144 4.484 4.340 -0.000 0.000 0.218 95 L C 1.031 177.847 176.870 -0.090 0.000 1.130 95 L CA 0.489 55.202 54.840 -0.212 0.000 0.826 95 L CB -0.326 41.651 42.059 -0.137 0.000 0.941 95 L HN 0.170 nan 8.230 nan 0.000 0.451 96 A N 0.519 123.308 122.820 -0.052 0.000 3.033 96 A HA -0.001 4.319 4.320 -0.000 0.000 0.250 96 A C 0.908 178.560 177.584 0.113 0.000 1.633 96 A CA 0.061 52.195 52.037 0.161 0.000 1.290 96 A CB -0.708 18.485 19.000 0.322 0.000 1.048 96 A HN 0.438 nan 8.150 nan 0.000 0.648 97 D N -0.513 119.898 120.400 0.017 0.000 2.360 97 D HA -0.050 4.590 4.640 -0.000 0.000 0.210 97 D C 1.307 177.612 176.300 0.008 0.000 1.047 97 D CA -0.054 53.950 54.000 0.006 0.000 0.854 97 D CB -0.394 40.402 40.800 -0.006 0.000 0.936 97 D HN 0.459 nan 8.370 nan 0.000 0.514 98 L N 0.830 122.096 121.223 0.072 0.000 2.137 98 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 98 L C 2.705 179.589 176.870 0.024 0.000 1.085 98 L CA 1.447 56.357 54.840 0.116 0.000 0.760 98 L CB -0.587 41.634 42.059 0.270 0.000 0.893 98 L HN 0.088 nan 8.230 nan 0.000 0.434 99 A N -0.577 122.125 122.820 -0.196 0.000 1.997 99 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 99 A C 2.178 179.586 177.584 -0.292 0.000 1.172 99 A CA 2.232 53.877 52.037 -0.654 0.000 0.645 99 A CB -0.589 17.910 19.000 -0.834 0.000 0.813 99 A HN 0.267 nan 8.150 nan 0.000 0.454 100 V N -0.813 119.017 119.914 -0.139 0.000 2.423 100 V HA 0.044 4.164 4.120 -0.000 0.000 0.233 100 V C 1.123 177.197 176.094 -0.033 0.000 1.067 100 V CA 0.587 62.842 62.300 -0.074 0.000 1.073 100 V CB -0.536 31.266 31.823 -0.036 0.000 0.715 100 V HN 0.411 nan 8.190 nan 0.000 0.485 101 R N 1.482 121.977 120.500 -0.008 0.000 2.298 101 R HA 0.298 4.638 4.340 -0.000 0.000 0.310 101 R C -0.415 175.901 176.300 0.025 0.000 1.068 101 R CA 0.041 56.147 56.100 0.009 0.000 0.957 101 R CB 0.410 30.719 30.300 0.014 0.000 1.003 101 R HN 0.445 nan 8.270 nan 0.000 0.454 102 E N 1.236 121.456 120.200 0.034 0.000 2.310 102 E HA -0.090 4.260 4.350 -0.000 0.000 0.260 102 E C -2.048 174.606 176.600 0.091 0.000 1.101 102 E CA 0.145 56.580 56.400 0.059 0.000 0.751 102 E CB -1.330 28.412 29.700 0.069 0.000 1.285 102 E HN 0.595 nan 8.360 nan 0.000 0.400 103 P HA -0.174 nan 4.420 nan 0.000 0.222 103 P C 1.426 178.828 177.300 0.170 0.000 1.147 103 P CA 1.128 64.289 63.100 0.103 0.000 0.790 103 P CB 0.327 32.057 31.700 0.051 0.000 0.780 104 Q N -0.159 119.711 119.800 0.115 0.000 2.020 104 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 104 Q C 2.365 178.429 176.000 0.106 0.000 0.982 104 Q CA 1.405 57.266 55.803 0.097 0.000 0.838 104 Q CB -0.716 28.057 28.738 0.057 0.000 0.899 104 Q HN 0.130 nan 8.270 nan 0.000 0.423 105 V N 0.759 120.737 119.914 0.106 0.000 2.287 105 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 105 V C 1.984 178.150 176.094 0.119 0.000 1.053 105 V CA 1.857 64.213 62.300 0.092 0.000 1.027 105 V CB -0.674 31.201 31.823 0.087 0.000 0.646 105 V HN 0.282 nan 8.190 nan 0.000 0.447 106 F N 1.331 121.308 119.950 0.046 0.000 2.069 106 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 106 F C 2.360 178.190 175.800 0.050 0.000 1.113 106 F CA 1.659 59.688 58.000 0.049 0.000 1.214 106 F CB -0.666 38.346 39.000 0.021 0.000 0.978 106 F HN 0.084 nan 8.300 nan 0.000 0.474 107 A N -0.122 122.870 122.820 0.286 0.000 1.903 107 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 107 A C 2.278 179.861 177.584 -0.001 0.000 1.191 107 A CA 2.139 54.301 52.037 0.208 0.000 0.638 107 A CB -1.114 17.980 19.000 0.156 0.000 0.823 107 A HN 0.531 nan 8.150 nan 0.000 0.451 108 E N -0.421 119.775 120.200 -0.006 0.000 2.110 108 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 108 E C 2.015 178.577 176.600 -0.062 0.000 0.988 108 E CA 0.985 57.364 56.400 -0.034 0.000 0.804 108 E CB -0.197 29.495 29.700 -0.013 0.000 0.745 108 E HN 0.691 nan 8.360 nan 0.000 0.458 109 L N 0.163 121.324 121.223 -0.104 0.000 2.141 109 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 109 L C 2.500 179.310 176.870 -0.100 0.000 1.094 109 L CA 0.498 55.279 54.840 -0.098 0.000 0.763 109 L CB -0.296 41.682 42.059 -0.135 0.000 0.908 109 L HN 0.022 nan 8.230 nan 0.000 0.437 110 V N -0.387 119.364 119.914 -0.273 0.000 2.295 110 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 110 V C 2.528 178.561 176.094 -0.102 0.000 1.049 110 V CA 1.612 63.736 62.300 -0.293 0.000 1.024 110 V CB -0.506 31.195 31.823 -0.202 0.000 0.648 110 V HN 0.434 nan 8.190 nan 0.000 0.447 111 E N 0.372 120.523 120.200 -0.080 0.000 2.007 111 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 111 E C 2.382 178.963 176.600 -0.032 0.000 0.999 111 E CA 1.018 57.386 56.400 -0.053 0.000 0.811 111 E CB -0.565 29.102 29.700 -0.055 0.000 0.762 111 E HN 0.457 nan 8.360 nan 0.000 0.450 112 R N 0.886 121.369 120.500 -0.029 0.000 2.134 112 R HA -0.173 4.167 4.340 -0.000 0.000 0.248 112 R C 2.261 178.553 176.300 -0.013 0.000 1.143 112 R CA 1.504 57.591 56.100 -0.021 0.000 0.957 112 R CB -1.257 29.030 30.300 -0.021 0.000 0.867 112 R HN 0.254 nan 8.270 nan 0.000 0.441 113 A N 2.563 125.392 122.820 0.015 0.000 1.835 113 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 113 A C 2.010 179.603 177.584 0.015 0.000 1.199 113 A CA 2.027 54.087 52.037 0.039 0.000 0.615 113 A CB -0.480 18.628 19.000 0.181 0.000 0.838 113 A HN 0.480 nan 8.150 nan 0.000 0.444 114 K N -0.066 120.346 120.400 0.020 0.000 2.515 114 K HA 0.188 4.508 4.320 -0.000 0.000 0.196 114 K C 1.703 178.299 176.600 -0.008 0.000 1.038 114 K CA 0.954 57.247 56.287 0.010 0.000 0.967 114 K CB -0.305 32.201 32.500 0.010 0.000 0.780 114 K HN 0.337 nan 8.250 nan 0.000 0.483 115 A N 1.950 124.760 122.820 -0.017 0.000 1.903 115 A HA 0.164 4.484 4.320 -0.000 0.000 0.213 115 A C 2.386 179.952 177.584 -0.029 0.000 1.185 115 A CA 0.997 53.021 52.037 -0.022 0.000 0.628 115 A CB -0.436 18.550 19.000 -0.024 0.000 0.830 115 A HN 0.382 nan 8.150 nan 0.000 0.446 116 A N -1.069 121.727 122.820 -0.041 0.000 2.209 116 A HA -0.019 4.301 4.320 -0.000 0.000 0.212 116 A C 1.992 179.533 177.584 -0.071 0.000 1.158 116 A CA 1.040 53.041 52.037 -0.060 0.000 0.742 116 A CB -0.292 18.659 19.000 -0.082 0.000 0.790 116 A HN 0.496 nan 8.150 nan 0.000 0.472 117 Q N 0.260 120.030 119.800 -0.051 0.000 1.922 117 Q HA 0.015 4.355 4.340 -0.000 0.000 0.201 117 Q C 1.416 177.407 176.000 -0.015 0.000 0.979 117 Q CA 1.454 57.236 55.803 -0.035 0.000 0.841 117 Q CB -0.973 27.765 28.738 -0.000 0.000 0.903 117 Q HN 0.537 nan 8.270 nan 0.000 0.431 118 G N 0.000 108.796 108.800 -0.007 0.000 5.446 118 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 118 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925