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 2otj_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 2 D N 1.884 122.291 120.400 0.010 0.000 2.505 2 D HA 0.467 5.107 4.640 -0.000 0.000 0.250 2 D C 0.295 176.617 176.300 0.037 0.000 1.164 2 D CA -0.878 53.133 54.000 0.019 0.000 0.870 2 D CB 1.105 41.913 40.800 0.012 0.000 1.160 2 D HN 0.599 nan 8.370 nan 0.000 0.549 3 L N 2.767 124.028 121.223 0.065 0.000 2.769 3 L HA 0.104 4.444 4.340 -0.000 0.000 0.240 3 L C 2.059 179.015 176.870 0.143 0.000 1.163 3 L CA -0.061 54.860 54.840 0.135 0.000 0.962 3 L CB 0.036 42.243 42.059 0.246 0.000 1.258 3 L HN 0.343 nan 8.230 nan 0.000 0.513 4 S N 0.512 116.249 115.700 0.062 0.000 2.383 4 S HA -0.220 4.250 4.470 -0.000 0.000 0.229 4 S C 2.190 176.816 174.600 0.044 0.000 1.030 4 S CA 1.035 59.252 58.200 0.028 0.000 1.002 4 S CB -0.230 62.975 63.200 0.008 0.000 0.829 4 S HN 0.389 nan 8.310 nan 0.000 0.467 5 A N 1.673 124.525 122.820 0.053 0.000 1.877 5 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 5 A C 2.319 179.952 177.584 0.082 0.000 1.186 5 A CA 1.729 53.796 52.037 0.050 0.000 0.620 5 A CB -0.958 18.065 19.000 0.037 0.000 0.822 5 A HN 0.546 nan 8.150 nan 0.000 0.443 6 Q N 0.021 119.899 119.800 0.130 0.000 2.096 6 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 6 Q C 2.056 178.249 176.000 0.322 0.000 0.982 6 Q CA 1.609 57.533 55.803 0.202 0.000 0.850 6 Q CB -0.156 28.696 28.738 0.190 0.000 0.901 6 Q HN 0.441 nan 8.270 nan 0.000 0.422 7 K N 0.324 120.872 120.400 0.246 0.000 2.063 7 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 7 K C 2.002 178.617 176.600 0.025 0.000 1.048 7 K CA 1.263 57.547 56.287 -0.005 0.000 0.928 7 K CB -0.253 32.126 32.500 -0.201 0.000 0.713 7 K HN 0.215 nan 8.250 nan 0.000 0.442 8 R N 0.888 121.410 120.500 0.038 0.000 2.092 8 R HA -0.030 4.310 4.340 -0.000 0.000 0.231 8 R C 2.356 178.684 176.300 0.047 0.000 1.119 8 R CA 0.820 56.937 56.100 0.028 0.000 0.970 8 R CB -0.092 30.221 30.300 0.022 0.000 0.864 8 R HN 0.097 nan 8.270 nan 0.000 0.440 9 L N 0.097 121.362 121.223 0.071 0.000 2.072 9 L HA -0.027 4.313 4.340 -0.000 0.000 0.205 9 L C 2.738 179.659 176.870 0.085 0.000 1.079 9 L CA 1.081 55.962 54.840 0.067 0.000 0.752 9 L CB -0.557 41.540 42.059 0.063 0.000 0.906 9 L HN 0.280 nan 8.230 nan 0.000 0.436 10 A N 0.330 123.233 122.820 0.139 0.000 1.908 10 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 10 A C 2.525 180.174 177.584 0.108 0.000 1.181 10 A CA 1.865 54.003 52.037 0.167 0.000 0.627 10 A CB -0.749 18.458 19.000 0.346 0.000 0.818 10 A HN 0.403 nan 8.150 nan 0.000 0.445 11 A N -0.404 122.460 122.820 0.073 0.000 1.940 11 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 11 A C 1.835 179.442 177.584 0.039 0.000 1.176 11 A CA 2.247 54.310 52.037 0.043 0.000 0.631 11 A CB -0.628 18.382 19.000 0.016 0.000 0.814 11 A HN 0.587 nan 8.150 nan 0.000 0.446 12 D N -1.078 119.346 120.400 0.040 0.000 2.162 12 D HA -0.061 4.579 4.640 -0.000 0.000 0.203 12 D C 1.816 178.137 176.300 0.035 0.000 0.967 12 D CA 1.186 55.205 54.000 0.032 0.000 0.840 12 D CB 0.049 40.866 40.800 0.028 0.000 0.972 12 D HN 0.131 nan 8.370 nan 0.000 0.482 13 V N 0.647 120.588 119.914 0.044 0.000 2.237 13 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 13 V C 2.554 178.674 176.094 0.043 0.000 1.046 13 V CA 1.369 63.695 62.300 0.042 0.000 1.007 13 V CB -0.584 31.268 31.823 0.049 0.000 0.638 13 V HN 0.314 nan 8.190 nan 0.000 0.445 14 L N -0.271 120.986 121.223 0.055 0.000 2.362 14 L HA -0.061 4.279 4.340 -0.000 0.000 0.219 14 L C 1.041 177.935 176.870 0.040 0.000 1.134 14 L CA 1.052 55.924 54.840 0.054 0.000 0.807 14 L CB -0.541 41.561 42.059 0.072 0.000 0.927 14 L HN 0.531 nan 8.230 nan 0.000 0.447 15 D N 0.764 121.185 120.400 0.035 0.000 2.956 15 D HA -0.159 4.481 4.640 -0.000 0.000 0.240 15 D C -1.056 175.258 176.300 0.024 0.000 1.141 15 D CA 0.167 54.183 54.000 0.026 0.000 0.820 15 D CB -0.389 40.424 40.800 0.022 0.000 0.988 15 D HN 0.016 nan 8.370 nan 0.000 0.417 16 V N 0.273 120.202 119.914 0.025 0.000 3.204 16 V HA 0.601 4.721 4.120 -0.000 0.000 0.298 16 V C 0.989 177.092 176.094 0.015 0.000 1.328 16 V CA -0.472 61.841 62.300 0.021 0.000 1.035 16 V CB 2.016 33.856 31.823 0.029 0.000 1.095 16 V HN 0.395 nan 8.190 nan 0.000 0.442 17 G N 1.033 109.838 108.800 0.009 0.000 2.432 17 G HA2 0.203 4.163 3.960 -0.000 0.000 0.239 17 G HA3 0.203 4.163 3.960 -0.000 0.000 0.239 17 G C 0.641 175.538 174.900 -0.006 0.000 1.291 17 G CA -0.086 45.014 45.100 0.002 0.000 0.863 17 G HN 0.885 nan 8.290 nan 0.000 0.560 18 K N 1.529 121.920 120.400 -0.016 0.000 2.173 18 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 18 K C 1.711 178.279 176.600 -0.053 0.000 1.046 18 K CA 1.325 57.589 56.287 -0.040 0.000 0.929 18 K CB 0.028 32.502 32.500 -0.044 0.000 0.720 18 K HN 0.462 nan 8.250 nan 0.000 0.453 19 N N 0.673 119.354 118.700 -0.032 0.000 2.571 19 N HA -0.049 4.691 4.740 -0.000 0.000 0.189 19 N C 1.050 176.553 175.510 -0.011 0.000 1.154 19 N CA 0.601 53.635 53.050 -0.028 0.000 0.907 19 N CB 0.261 38.738 38.487 -0.017 0.000 0.977 19 N HN 0.258 nan 8.380 nan 0.000 0.449 20 R N 0.047 120.545 120.500 -0.003 0.000 2.344 20 R HA 0.104 4.444 4.340 -0.000 0.000 0.209 20 R C 0.572 176.903 176.300 0.052 0.000 0.886 20 R CA -0.092 56.022 56.100 0.023 0.000 1.040 20 R CB 0.713 31.026 30.300 0.021 0.000 1.114 20 R HN -0.030 nan 8.270 nan 0.000 0.547 21 V N 0.476 120.400 119.914 0.017 0.000 2.585 21 V HA 0.117 4.237 4.120 -0.000 0.000 0.296 21 V C -0.903 175.219 176.094 0.047 0.000 1.035 21 V CA -0.342 61.985 62.300 0.044 0.000 1.084 21 V CB 0.547 32.363 31.823 -0.012 0.000 0.953 21 V HN 0.305 nan 8.190 nan 0.000 0.483 22 W N 7.512 128.811 121.300 -0.000 0.000 2.573 22 W HA 0.718 5.378 4.660 0.000 0.000 0.326 22 W C -1.578 175.124 176.519 0.306 0.000 1.049 22 W CA -1.217 56.156 57.345 0.047 0.000 1.220 22 W CB 1.717 31.209 29.460 0.054 0.000 1.373 22 W HN 0.519 nan 8.180 nan 0.000 0.507 23 F N 5.677 125.218 119.950 -0.681 0.000 2.467 23 F HA 0.214 4.741 4.527 -0.000 0.000 0.336 23 F C 0.576 175.554 175.800 -1.370 0.000 1.123 23 F CA -1.836 55.721 58.000 -0.739 0.000 0.964 23 F CB 0.935 39.701 39.000 -0.389 0.000 1.136 23 F HN 0.337 nan 8.300 nan 0.000 0.447 24 N N 5.381 123.408 118.700 -1.122 0.000 2.411 24 N HA 0.004 4.744 4.740 -0.000 0.000 0.265 24 N C -1.786 173.477 175.510 -0.411 0.000 1.266 24 N CA -0.758 51.753 53.050 -0.897 0.000 0.889 24 N CB 1.328 39.649 38.487 -0.277 0.000 1.069 24 N HN 0.217 nan 8.380 nan 0.000 0.476 25 P HA -0.093 nan 4.420 nan 0.000 0.219 25 P C 0.225 177.481 177.300 -0.072 0.000 1.146 25 P CA 1.327 64.354 63.100 -0.122 0.000 0.808 25 P CB 0.306 31.985 31.700 -0.036 0.000 0.779 26 E N -1.070 119.099 120.200 -0.051 0.000 2.481 26 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 26 E C 1.155 177.726 176.600 -0.049 0.000 1.047 26 E CA 0.309 56.692 56.400 -0.028 0.000 0.867 26 E CB -0.054 29.649 29.700 0.005 0.000 0.858 26 E HN 0.245 nan 8.360 nan 0.000 0.513 27 R N 0.411 120.858 120.500 -0.088 0.000 2.633 27 R HA 0.169 4.509 4.340 -0.000 0.000 0.348 27 R C 1.091 177.312 176.300 -0.132 0.000 1.100 27 R CA -0.070 55.968 56.100 -0.103 0.000 1.068 27 R CB 0.336 30.569 30.300 -0.111 0.000 1.351 27 R HN 0.164 nan 8.270 nan 0.000 0.575 28 Q N 0.231 119.967 119.800 -0.107 0.000 2.096 28 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 28 Q C 2.095 178.044 176.000 -0.085 0.000 0.982 28 Q CA 1.900 57.647 55.803 -0.093 0.000 0.850 28 Q CB -0.121 28.585 28.738 -0.053 0.000 0.901 28 Q HN 0.490 nan 8.270 nan 0.000 0.422 29 G N 0.885 109.645 108.800 -0.066 0.000 2.422 29 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 29 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 29 G C 0.929 175.788 174.900 -0.067 0.000 1.146 29 G CA 1.114 46.181 45.100 -0.055 0.000 0.769 29 G HN 0.259 nan 8.290 nan 0.000 0.547 30 D N 0.470 120.820 120.400 -0.083 0.000 2.162 30 D HA -0.001 4.639 4.640 -0.000 0.000 0.203 30 D C 2.567 178.793 176.300 -0.123 0.000 0.967 30 D CA 0.331 54.278 54.000 -0.089 0.000 0.840 30 D CB -0.033 40.716 40.800 -0.084 0.000 0.972 30 D HN 0.372 nan 8.370 nan 0.000 0.482 31 I N 1.298 121.760 120.570 -0.180 0.000 2.394 31 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 31 I C 2.463 178.479 176.117 -0.168 0.000 1.136 31 I CA 0.555 61.697 61.300 -0.264 0.000 1.425 31 I CB -0.167 37.545 38.000 -0.480 0.000 1.079 31 I HN -0.108 nan 8.210 nan 0.000 0.425 32 A N 0.587 123.341 122.820 -0.110 0.000 1.933 32 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 32 A C 1.826 179.380 177.584 -0.050 0.000 1.175 32 A CA 1.917 53.918 52.037 -0.060 0.000 0.628 32 A CB -0.449 18.525 19.000 -0.043 0.000 0.814 32 A HN 0.340 nan 8.150 nan 0.000 0.444 33 D N 0.036 120.402 120.400 -0.057 0.000 2.355 33 D HA 0.190 4.830 4.640 -0.000 0.000 0.218 33 D C 0.810 177.082 176.300 -0.046 0.000 1.004 33 D CA 0.829 54.803 54.000 -0.044 0.000 0.880 33 D CB -0.243 40.532 40.800 -0.042 0.000 0.911 33 D HN 0.392 nan 8.370 nan 0.000 0.528 34 A N 1.296 124.077 122.820 -0.065 0.000 2.444 34 A HA 0.114 4.434 4.320 -0.000 0.000 0.287 34 A C 1.152 178.715 177.584 -0.035 0.000 1.195 34 A CA -0.092 51.908 52.037 -0.061 0.000 0.858 34 A CB -0.145 18.796 19.000 -0.099 0.000 1.117 34 A HN -0.019 nan 8.150 nan 0.000 0.521 35 I N 1.849 122.405 120.570 -0.023 0.000 2.729 35 I HA 0.007 4.177 4.170 -0.000 0.000 0.256 35 I C 1.744 177.858 176.117 -0.005 0.000 1.115 35 I CA 1.714 63.007 61.300 -0.011 0.000 1.446 35 I CB -1.143 36.851 38.000 -0.010 0.000 1.176 35 I HN 0.682 nan 8.210 nan 0.000 0.446 36 T N -1.549 113.001 114.554 -0.007 0.000 2.912 36 T HA 0.357 4.707 4.350 -0.000 0.000 0.280 36 T C 1.194 175.895 174.700 0.001 0.000 0.989 36 T CA -0.533 61.566 62.100 -0.001 0.000 0.995 36 T CB 1.936 70.802 68.868 -0.002 0.000 1.077 36 T HN 0.033 nan 8.240 nan 0.000 0.531 37 R N 0.017 120.520 120.500 0.007 0.000 2.096 37 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 37 R C 2.342 178.646 176.300 0.007 0.000 1.127 37 R CA 1.560 57.667 56.100 0.011 0.000 0.968 37 R CB -0.361 29.947 30.300 0.014 0.000 0.861 37 R HN 0.753 nan 8.270 nan 0.000 0.440 38 E N 0.960 121.162 120.200 0.003 0.000 2.077 38 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 38 E C 1.279 177.875 176.600 -0.006 0.000 0.989 38 E CA 1.577 57.977 56.400 0.000 0.000 0.800 38 E CB -0.119 29.580 29.700 -0.001 0.000 0.746 38 E HN 0.173 nan 8.360 nan 0.000 0.452 39 D N -0.632 119.761 120.400 -0.012 0.000 2.123 39 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 39 D C 1.964 178.245 176.300 -0.032 0.000 0.992 39 D CA 1.183 55.169 54.000 -0.023 0.000 0.833 39 D CB -0.268 40.515 40.800 -0.029 0.000 0.954 39 D HN 0.115 nan 8.370 nan 0.000 0.455 40 V N 0.901 120.802 119.914 -0.023 0.000 2.307 40 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 40 V C 2.426 178.516 176.094 -0.007 0.000 1.045 40 V CA 1.582 63.869 62.300 -0.022 0.000 1.024 40 V CB -0.367 31.461 31.823 0.008 0.000 0.651 40 V HN 0.143 nan 8.190 nan 0.000 0.449 41 R N -0.178 120.325 120.500 0.005 0.000 2.105 41 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 41 R C 2.356 178.659 176.300 0.007 0.000 1.135 41 R CA 1.735 57.842 56.100 0.013 0.000 0.967 41 R CB -0.337 29.970 30.300 0.013 0.000 0.861 41 R HN 0.637 nan 8.270 nan 0.000 0.442 42 E N 1.107 121.305 120.200 -0.004 0.000 2.051 42 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 42 E C 1.970 178.564 176.600 -0.010 0.000 0.991 42 E CA 0.988 57.384 56.400 -0.007 0.000 0.799 42 E CB 0.016 29.708 29.700 -0.014 0.000 0.748 42 E HN 0.280 nan 8.360 nan 0.000 0.449 43 L N 0.278 121.485 121.223 -0.026 0.000 2.141 43 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 43 L C 2.479 179.346 176.870 -0.004 0.000 1.094 43 L CA 0.464 55.280 54.840 -0.039 0.000 0.763 43 L CB -0.195 41.804 42.059 -0.100 0.000 0.908 43 L HN 0.108 nan 8.230 nan 0.000 0.437 44 V N -0.292 119.631 119.914 0.015 0.000 2.343 44 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 44 V C 2.087 178.209 176.094 0.046 0.000 1.051 44 V CA 1.898 64.228 62.300 0.050 0.000 1.036 44 V CB -0.472 31.383 31.823 0.053 0.000 0.654 44 V HN 0.436 nan 8.190 nan 0.000 0.451 45 D N -0.046 120.371 120.400 0.029 0.000 2.144 45 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 45 D C 2.151 178.467 176.300 0.026 0.000 0.984 45 D CA 1.152 55.166 54.000 0.025 0.000 0.834 45 D CB -0.188 40.621 40.800 0.015 0.000 0.955 45 D HN 0.562 nan 8.370 nan 0.000 0.465 46 E N -0.413 119.801 120.200 0.023 0.000 2.418 46 E HA 0.084 4.434 4.350 -0.000 0.000 0.197 46 E C 1.294 177.923 176.600 0.048 0.000 1.026 46 E CA 0.501 56.916 56.400 0.025 0.000 0.862 46 E CB 0.131 29.837 29.700 0.010 0.000 0.799 46 E HN 0.318 nan 8.360 nan 0.000 0.518 47 G N 0.516 109.356 108.800 0.068 0.000 2.176 47 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.253 47 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.253 47 G C 1.040 176.059 174.900 0.199 0.000 0.979 47 G CA 0.377 45.545 45.100 0.114 0.000 0.641 47 G HN 0.428 nan 8.290 nan 0.000 0.530 48 A N -0.592 122.303 122.820 0.126 0.000 1.969 48 A HA 0.480 4.800 4.320 -0.000 0.000 0.218 48 A C 1.197 178.848 177.584 0.112 0.000 1.169 48 A CA 1.371 53.459 52.037 0.084 0.000 0.635 48 A CB -0.007 18.962 19.000 -0.052 0.000 0.810 48 A HN 0.836 nan 8.150 nan 0.000 0.445 49 I N 0.176 120.831 120.570 0.143 0.000 2.355 49 I HA 0.313 4.483 4.170 -0.000 0.000 0.288 49 I C -0.536 175.776 176.117 0.326 0.000 0.999 49 I CA -0.210 61.239 61.300 0.248 0.000 1.163 49 I CB 1.515 39.591 38.000 0.127 0.000 1.316 49 I HN 0.318 nan 8.210 nan 0.000 0.454 50 Q N 3.931 124.016 119.800 0.476 0.000 2.484 50 Q HA 0.820 5.160 4.340 -0.000 0.000 0.285 50 Q C -1.043 175.110 176.000 0.256 0.000 1.097 50 Q CA -1.011 54.973 55.803 0.303 0.000 0.802 50 Q CB 3.006 31.869 28.738 0.208 0.000 1.444 50 Q HN 0.741 nan 8.270 nan 0.000 0.429 51 A N 1.401 124.300 122.820 0.133 0.000 2.318 51 A HA 0.569 4.889 4.320 -0.000 0.000 0.324 51 A C -0.865 176.743 177.584 0.040 0.000 1.170 51 A CA -0.544 51.550 52.037 0.095 0.000 0.810 51 A CB 0.950 19.991 19.000 0.068 0.000 1.198 51 A HN 0.550 nan 8.150 nan 0.000 0.484 52 K N 0.987 121.408 120.400 0.035 0.000 2.180 52 K HA 0.239 4.559 4.320 -0.000 0.000 0.251 52 K C -0.574 176.020 176.600 -0.009 0.000 1.014 52 K CA 0.060 56.343 56.287 -0.008 0.000 0.913 52 K CB 0.375 32.877 32.500 0.003 0.000 1.008 52 K HN 0.687 nan 8.250 nan 0.000 0.490 53 D N 2.224 122.610 120.400 -0.023 0.000 2.264 53 D HA 0.050 4.690 4.640 -0.000 0.000 0.250 53 D C -0.490 175.804 176.300 -0.010 0.000 1.113 53 D CA -0.194 53.796 54.000 -0.016 0.000 0.871 53 D CB 0.934 41.720 40.800 -0.024 0.000 1.167 53 D HN 0.351 nan 8.370 nan 0.000 0.447 54 K N 1.205 121.602 120.400 -0.005 0.000 2.350 54 K HA 0.167 4.487 4.320 -0.000 0.000 0.279 54 K C 0.278 176.875 176.600 -0.005 0.000 1.027 54 K CA -0.571 55.715 56.287 -0.003 0.000 0.969 54 K CB 1.587 34.087 32.500 0.000 0.000 0.954 54 K HN 0.184 nan 8.250 nan 0.000 0.474 55 K N 1.481 121.878 120.400 -0.004 0.000 2.219 55 K HA 0.210 4.530 4.320 -0.000 0.000 0.258 55 K C -0.473 176.125 176.600 -0.003 0.000 1.008 55 K CA -0.338 55.947 56.287 -0.005 0.000 0.928 55 K CB 0.758 33.256 32.500 -0.004 0.000 0.983 55 K HN 0.877 nan 8.250 nan 0.000 0.484 56 G N 2.346 111.144 108.800 -0.003 0.000 2.719 56 G HA2 0.210 4.170 3.960 -0.000 0.000 0.298 56 G HA3 0.210 4.170 3.960 -0.000 0.000 0.298 56 G C -1.417 173.482 174.900 -0.002 0.000 1.433 56 G CA -0.836 44.262 45.100 -0.002 0.000 1.034 56 G HN 0.637 nan 8.290 nan 0.000 0.517 57 N N 0.707 119.406 118.700 -0.001 0.000 2.458 57 N HA 0.209 4.949 4.740 -0.000 0.000 0.258 57 N C 0.411 175.920 175.510 -0.001 0.000 1.219 57 N CA 0.201 53.250 53.050 -0.001 0.000 0.902 57 N CB 1.090 39.578 38.487 0.000 0.000 1.076 57 N HN 0.304 nan 8.380 nan 0.000 0.455 58 S N 1.748 117.447 115.700 -0.001 0.000 2.481 58 S HA 0.140 4.610 4.470 -0.000 0.000 0.276 58 S C 1.216 175.815 174.600 -0.001 0.000 1.247 58 S CA -0.404 57.795 58.200 -0.002 0.000 1.053 58 S CB 0.542 63.741 63.200 -0.002 0.000 0.925 58 S HN 0.373 nan 8.310 nan 0.000 0.491 59 R N 2.338 122.837 120.500 -0.000 0.000 2.356 59 R HA 0.092 4.432 4.340 -0.000 0.000 0.234 59 R C 2.075 178.375 176.300 0.000 0.000 0.929 59 R CA 0.065 56.165 56.100 0.000 0.000 1.084 59 R CB -0.115 30.185 30.300 0.001 0.000 1.105 59 R HN 0.765 nan 8.270 nan 0.000 0.515 60 G N 1.375 110.175 108.800 -0.001 0.000 2.480 60 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 60 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 60 G C 1.435 176.334 174.900 -0.001 0.000 1.200 60 G CA 0.372 45.471 45.100 -0.002 0.000 0.782 60 G HN 0.234 nan 8.290 nan 0.000 0.554 61 R N 0.363 120.863 120.500 0.000 0.000 2.127 61 R HA 0.000 4.340 4.340 -0.000 0.000 0.238 61 R C 2.938 179.240 176.300 0.004 0.000 1.134 61 R CA 1.143 57.244 56.100 0.002 0.000 0.975 61 R CB -0.240 30.061 30.300 0.003 0.000 0.865 61 R HN 0.386 nan 8.270 nan 0.000 0.447 62 A N 0.740 123.562 122.820 0.004 0.000 1.897 62 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 62 A C 1.995 179.583 177.584 0.006 0.000 1.181 62 A CA 0.976 53.017 52.037 0.006 0.000 0.620 62 A CB -0.253 18.750 19.000 0.005 0.000 0.821 62 A HN 0.200 nan 8.150 nan 0.000 0.443 63 R N -0.209 120.293 120.500 0.003 0.000 2.091 63 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 63 R C 2.133 178.434 176.300 0.002 0.000 1.136 63 R CA 1.597 57.699 56.100 0.002 0.000 0.959 63 R CB -0.342 29.957 30.300 -0.001 0.000 0.856 63 R HN 0.659 nan 8.270 nan 0.000 0.437 64 E N 0.206 120.406 120.200 0.001 0.000 2.085 64 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 64 E C 2.132 178.736 176.600 0.007 0.000 0.994 64 E CA 0.984 57.384 56.400 -0.001 0.000 0.801 64 E CB -0.066 29.634 29.700 -0.001 0.000 0.743 64 E HN 0.228 nan 8.360 nan 0.000 0.453 65 R N 0.887 121.395 120.500 0.013 0.000 2.092 65 R HA -0.170 4.170 4.340 -0.000 0.000 0.231 65 R C 2.192 178.506 176.300 0.024 0.000 1.119 65 R CA 1.449 57.563 56.100 0.022 0.000 0.970 65 R CB 0.026 30.338 30.300 0.020 0.000 0.864 65 R HN 0.210 nan 8.270 nan 0.000 0.440 66 Q N 0.074 119.884 119.800 0.017 0.000 2.124 66 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 66 Q C 1.978 177.990 176.000 0.020 0.000 0.977 66 Q CA 1.680 57.494 55.803 0.017 0.000 0.850 66 Q CB 0.063 28.808 28.738 0.012 0.000 0.901 66 Q HN 0.342 nan 8.270 nan 0.000 0.429 67 K N 0.570 120.978 120.400 0.013 0.000 2.001 67 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 67 K C 2.045 178.658 176.600 0.022 0.000 1.048 67 K CA 0.899 57.191 56.287 0.008 0.000 0.932 67 K CB 0.022 32.512 32.500 -0.017 0.000 0.715 67 K HN 0.037 nan 8.250 nan 0.000 0.437 68 K N 0.843 121.258 120.400 0.026 0.000 2.103 68 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 68 K C 2.144 178.796 176.600 0.087 0.000 1.048 68 K CA 1.281 57.605 56.287 0.061 0.000 0.930 68 K CB -0.141 32.416 32.500 0.095 0.000 0.716 68 K HN 0.180 nan 8.250 nan 0.000 0.444 69 R N 0.257 120.798 120.500 0.068 0.000 2.119 69 R HA 0.037 4.377 4.340 -0.000 0.000 0.222 69 R C 2.299 178.620 176.300 0.037 0.000 1.088 69 R CA 0.846 56.981 56.100 0.058 0.000 0.984 69 R CB -0.189 30.139 30.300 0.046 0.000 0.884 69 R HN 0.140 nan 8.270 nan 0.000 0.447 70 A N 0.068 122.911 122.820 0.039 0.000 2.066 70 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 70 A C 1.608 179.211 177.584 0.031 0.000 1.157 70 A CA 0.787 52.841 52.037 0.029 0.000 0.670 70 A CB -0.353 18.666 19.000 0.033 0.000 0.804 70 A HN 0.432 nan 8.150 nan 0.000 0.453 71 Y N -0.165 120.062 120.300 -0.123 0.000 2.466 71 Y HA 0.335 4.885 4.550 -0.000 0.000 0.272 71 Y C 1.473 177.204 175.900 -0.282 0.000 1.169 71 Y CA 0.386 58.361 58.100 -0.209 0.000 1.285 71 Y CB -0.035 38.256 38.460 -0.282 0.000 1.078 71 Y HN 0.430 nan 8.280 nan 0.000 0.523 72 G N -0.150 108.570 108.800 -0.134 0.000 2.157 72 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.239 72 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.239 72 G C -0.132 174.854 174.900 0.144 0.000 0.982 72 G CA 0.288 45.345 45.100 -0.071 0.000 0.650 72 G HN 0.444 nan 8.290 nan 0.000 0.527 73 H N -0.511 118.619 119.070 0.098 0.000 2.559 73 H HA 0.649 5.205 4.556 -0.000 0.000 0.343 73 H C 1.214 176.577 175.328 0.058 0.000 1.209 73 H CA -0.028 56.074 56.048 0.089 0.000 1.287 73 H CB 0.583 30.426 29.762 0.135 0.000 1.650 73 H HN 0.352 nan 8.280 nan 0.000 0.567 74 Q N -0.238 119.667 119.800 0.175 0.000 2.478 74 Q HA -0.188 4.152 4.340 -0.000 0.000 0.286 74 Q C -0.347 175.695 176.000 0.069 0.000 1.299 74 Q CA 0.705 56.565 55.803 0.094 0.000 0.826 74 Q CB -0.883 27.909 28.738 0.089 0.000 1.199 74 Q HN 0.577 nan 8.270 nan 0.000 0.451 75 K N -0.976 119.464 120.400 0.066 0.000 2.665 75 K HA 0.205 4.525 4.320 -0.000 0.000 0.194 75 K C 0.539 177.159 176.600 0.033 0.000 1.135 75 K CA 0.245 56.559 56.287 0.046 0.000 1.089 75 K CB 1.163 33.692 32.500 0.048 0.000 0.817 75 K HN 0.263 nan 8.250 nan 0.000 0.506 76 G N 0.351 109.168 108.800 0.028 0.000 2.634 76 G HA2 0.247 4.207 3.960 -0.000 0.000 0.255 76 G HA3 0.247 4.207 3.960 -0.000 0.000 0.255 76 G C 1.150 176.058 174.900 0.013 0.000 1.205 76 G CA 0.123 45.233 45.100 0.017 0.000 0.884 76 G HN 0.145 nan 8.290 nan 0.000 0.549 77 A N 0.004 122.830 122.820 0.009 0.000 1.971 77 A HA -0.062 4.258 4.320 -0.000 0.000 0.222 77 A C 2.469 180.058 177.584 0.007 0.000 1.182 77 A CA 2.438 54.479 52.037 0.007 0.000 0.649 77 A CB -0.920 18.082 19.000 0.005 0.000 0.818 77 A HN 1.278 nan 8.150 nan 0.000 0.458 78 G N -2.075 106.729 108.800 0.007 0.000 2.776 78 G HA2 0.184 4.144 3.960 -0.000 0.000 0.209 78 G HA3 0.184 4.144 3.960 -0.000 0.000 0.209 78 G C 1.129 176.035 174.900 0.009 0.000 1.145 78 G CA 0.985 46.088 45.100 0.006 0.000 0.791 78 G HN 0.479 nan 8.290 nan 0.000 0.530 79 S N -0.800 114.907 115.700 0.012 0.000 2.578 79 S HA 0.229 4.699 4.470 -0.000 0.000 0.228 79 S C 0.937 175.546 174.600 0.014 0.000 1.022 79 S CA -0.541 57.667 58.200 0.014 0.000 0.967 79 S CB 0.660 63.872 63.200 0.020 0.000 0.914 79 S HN 0.331 nan 8.310 nan 0.000 0.515 80 R N 1.164 121.672 120.500 0.012 0.000 2.357 80 R HA 0.401 4.741 4.340 -0.000 0.000 0.296 80 R C 0.459 176.765 176.300 0.009 0.000 1.052 80 R CA -0.187 55.920 56.100 0.011 0.000 0.988 80 R CB 0.728 31.035 30.300 0.011 0.000 1.025 80 R HN -0.100 nan 8.270 nan 0.000 0.469 81 K N 0.957 121.363 120.400 0.009 0.000 2.403 81 K HA 0.179 4.499 4.320 -0.000 0.000 0.199 81 K C 0.580 177.184 176.600 0.006 0.000 1.199 81 K CA 0.467 56.758 56.287 0.007 0.000 0.924 81 K CB 0.663 33.168 32.500 0.007 0.000 1.137 81 K HN 0.704 nan 8.250 nan 0.000 0.510 82 G N 0.838 109.642 108.800 0.007 0.000 2.476 82 G HA2 0.277 4.237 3.960 -0.000 0.000 0.286 82 G HA3 0.277 4.237 3.960 -0.000 0.000 0.286 82 G C -0.757 174.147 174.900 0.006 0.000 1.177 82 G CA -0.357 44.747 45.100 0.006 0.000 0.870 82 G HN 0.077 nan 8.290 nan 0.000 0.528 83 K N 0.060 120.462 120.400 0.004 0.000 2.286 83 K HA 0.384 4.704 4.320 -0.000 0.000 0.256 83 K C 1.572 178.175 176.600 0.005 0.000 0.999 83 K CA 0.655 56.944 56.287 0.004 0.000 0.908 83 K CB 0.608 33.109 32.500 0.002 0.000 0.981 83 K HN 0.390 nan 8.250 nan 0.000 0.500 84 A N 2.062 124.884 122.820 0.005 0.000 1.865 84 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 84 A C 2.055 179.644 177.584 0.007 0.000 1.191 84 A CA 2.198 54.238 52.037 0.006 0.000 0.623 84 A CB -1.588 17.415 19.000 0.005 0.000 0.826 84 A HN 0.875 nan 8.150 nan 0.000 0.444 85 G N -1.197 107.607 108.800 0.006 0.000 2.535 85 G HA2 0.087 4.047 3.960 -0.000 0.000 0.218 85 G HA3 0.087 4.047 3.960 -0.000 0.000 0.218 85 G C 1.435 176.341 174.900 0.009 0.000 1.122 85 G CA 1.337 46.442 45.100 0.007 0.000 0.769 85 G HN 0.818 nan 8.290 nan 0.000 0.549 86 A N 0.683 123.508 122.820 0.007 0.000 1.903 86 A HA 0.192 4.512 4.320 -0.000 0.000 0.213 86 A C 2.407 179.997 177.584 0.010 0.000 1.185 86 A CA 0.943 52.984 52.037 0.008 0.000 0.628 86 A CB -0.178 18.826 19.000 0.006 0.000 0.830 86 A HN 0.313 nan 8.150 nan 0.000 0.446 87 R N -1.019 119.487 120.500 0.010 0.000 2.092 87 R HA -0.007 4.333 4.340 -0.000 0.000 0.231 87 R C 0.832 177.139 176.300 0.012 0.000 1.119 87 R CA 1.276 57.382 56.100 0.011 0.000 0.970 87 R CB 0.015 30.322 30.300 0.011 0.000 0.864 87 R HN 0.644 nan 8.270 nan 0.000 0.440 88 Q N 0.709 120.517 119.800 0.014 0.000 2.269 88 Q HA 0.131 4.471 4.340 -0.000 0.000 0.263 88 Q C -1.529 174.483 176.000 0.021 0.000 0.983 88 Q CA -0.433 55.381 55.803 0.017 0.000 0.777 88 Q CB 1.440 30.189 28.738 0.018 0.000 1.273 88 Q HN 0.092 nan 8.270 nan 0.000 0.440 89 N N 2.657 121.371 118.700 0.024 0.000 2.431 89 N HA -0.046 4.694 4.740 -0.000 0.000 0.265 89 N C 0.839 176.373 175.510 0.041 0.000 1.184 89 N CA 0.395 53.461 53.050 0.028 0.000 0.943 89 N CB 1.100 39.604 38.487 0.028 0.000 1.080 89 N HN 0.749 nan 8.380 nan 0.000 0.477 90 S N 4.180 119.902 115.700 0.036 0.000 2.369 90 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 90 S C 1.814 176.465 174.600 0.086 0.000 1.043 90 S CA 1.194 59.422 58.200 0.047 0.000 1.074 90 S CB -0.208 63.002 63.200 0.016 0.000 0.962 90 S HN 0.663 nan 8.310 nan 0.000 0.433 91 K N 0.622 121.064 120.400 0.071 0.000 2.032 91 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 91 K C 2.234 178.937 176.600 0.172 0.000 1.048 91 K CA 1.920 58.278 56.287 0.117 0.000 0.927 91 K CB -0.465 32.077 32.500 0.070 0.000 0.712 91 K HN 0.600 nan 8.250 nan 0.000 0.441 92 E N 0.192 120.455 120.200 0.104 0.000 2.110 92 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 92 E C 1.711 178.358 176.600 0.077 0.000 0.988 92 E CA 1.530 57.978 56.400 0.080 0.000 0.804 92 E CB -0.066 29.662 29.700 0.048 0.000 0.745 92 E HN 0.355 nan 8.360 nan 0.000 0.458 93 D N 0.069 120.524 120.400 0.092 0.000 2.117 93 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 93 D C 1.652 178.017 176.300 0.108 0.000 0.982 93 D CA 1.033 55.081 54.000 0.079 0.000 0.828 93 D CB -0.155 40.691 40.800 0.077 0.000 0.967 93 D HN 0.325 nan 8.370 nan 0.000 0.464 94 W N 1.700 122.991 121.300 -0.014 0.000 2.358 94 W HA -0.148 4.512 4.660 -0.000 0.000 0.303 94 W C 1.471 177.979 176.519 -0.019 0.000 1.208 94 W CA 1.220 58.554 57.345 -0.019 0.000 1.274 94 W CB -0.252 29.194 29.460 -0.024 0.000 1.138 94 W HN 0.060 nan 8.180 nan 0.000 0.515 95 E N 0.510 120.655 120.200 -0.091 0.000 2.051 95 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 95 E C 2.395 178.853 176.600 -0.238 0.000 0.991 95 E CA 1.860 58.125 56.400 -0.226 0.000 0.799 95 E CB -0.631 29.063 29.700 -0.010 0.000 0.748 95 E HN 0.095 nan 8.360 nan 0.000 0.449 96 S N 0.396 116.021 115.700 -0.124 0.000 2.353 96 S HA -0.209 4.261 4.470 -0.000 0.000 0.222 96 S C 1.948 176.457 174.600 -0.151 0.000 1.035 96 S CA 1.324 59.463 58.200 -0.101 0.000 1.025 96 S CB -0.031 63.141 63.200 -0.046 0.000 0.902 96 S HN 0.150 nan 8.310 nan 0.000 0.440 97 R N 0.251 120.644 120.500 -0.178 0.000 2.075 97 R HA -0.001 4.339 4.340 -0.000 0.000 0.230 97 R C 2.303 178.413 176.300 -0.316 0.000 1.140 97 R CA 1.603 57.586 56.100 -0.195 0.000 0.928 97 R CB -0.668 29.553 30.300 -0.132 0.000 0.834 97 R HN 0.365 nan 8.270 nan 0.000 0.429 98 I N 1.374 121.576 120.570 -0.614 0.000 2.423 98 I HA -0.262 3.908 4.170 -0.000 0.000 0.254 98 I C 2.137 178.009 176.117 -0.407 0.000 1.151 98 I CA 1.449 62.335 61.300 -0.689 0.000 1.421 98 I CB -0.470 36.716 38.000 -1.358 0.000 1.079 98 I HN 0.213 nan 8.210 nan 0.000 0.431 99 R N -0.034 120.275 120.500 -0.319 0.000 2.073 99 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 99 R C 2.301 178.529 176.300 -0.119 0.000 1.120 99 R CA 1.378 57.371 56.100 -0.178 0.000 0.967 99 R CB -0.231 29.991 30.300 -0.131 0.000 0.862 99 R HN 0.352 nan 8.270 nan 0.000 0.436 100 A N 0.891 123.637 122.820 -0.123 0.000 1.898 100 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 100 A C 1.967 179.507 177.584 -0.073 0.000 1.181 100 A CA 1.104 53.093 52.037 -0.080 0.000 0.620 100 A CB -0.303 18.654 19.000 -0.073 0.000 0.819 100 A HN 0.310 nan 8.150 nan 0.000 0.442 101 Q N -0.858 118.879 119.800 -0.106 0.000 2.167 101 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 101 Q C 2.234 178.196 176.000 -0.063 0.000 0.970 101 Q CA 1.201 56.950 55.803 -0.089 0.000 0.855 101 Q CB -0.092 28.590 28.738 -0.093 0.000 0.911 101 Q HN 0.609 nan 8.270 nan 0.000 0.438 102 R N -0.546 119.910 120.500 -0.074 0.000 2.119 102 R HA -0.004 4.336 4.340 -0.000 0.000 0.222 102 R C 2.150 178.509 176.300 0.099 0.000 1.088 102 R CA 1.273 57.384 56.100 0.018 0.000 0.984 102 R CB 0.081 30.372 30.300 -0.014 0.000 0.884 102 R HN 0.152 nan 8.270 nan 0.000 0.447 103 T N 0.969 115.546 114.554 0.038 0.000 2.857 103 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 103 T C 1.624 176.354 174.700 0.050 0.000 1.048 103 T CA 1.180 63.307 62.100 0.045 0.000 1.139 103 T CB -0.029 68.844 68.868 0.010 0.000 0.874 103 T HN 0.036 nan 8.240 nan 0.000 0.455 104 K N 1.658 122.075 120.400 0.028 0.000 1.985 104 K HA 0.059 4.379 4.320 -0.000 0.000 0.210 104 K C 2.033 178.671 176.600 0.064 0.000 1.047 104 K CA 1.354 57.654 56.287 0.022 0.000 0.932 104 K CB -0.884 31.608 32.500 -0.015 0.000 0.716 104 K HN 0.280 nan 8.250 nan 0.000 0.439 105 L N 0.185 121.471 121.223 0.105 0.000 2.261 105 L HA -0.117 4.223 4.340 -0.000 0.000 0.216 105 L C 2.679 179.759 176.870 0.350 0.000 1.114 105 L CA 1.204 56.176 54.840 0.220 0.000 0.777 105 L CB -0.374 41.810 42.059 0.210 0.000 0.910 105 L HN 0.251 nan 8.230 nan 0.000 0.440 106 R N 0.269 120.928 120.500 0.266 0.000 2.119 106 R HA -0.106 4.234 4.340 -0.000 0.000 0.222 106 R C 2.054 178.371 176.300 0.027 0.000 1.088 106 R CA 0.916 57.101 56.100 0.141 0.000 0.984 106 R CB 0.151 30.526 30.300 0.126 0.000 0.884 106 R HN 0.432 nan 8.270 nan 0.000 0.447 107 E N 0.420 120.645 120.200 0.042 0.000 2.046 107 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 107 E C 1.970 178.574 176.600 0.006 0.000 0.982 107 E CA 0.968 57.375 56.400 0.012 0.000 0.800 107 E CB -0.036 29.671 29.700 0.012 0.000 0.756 107 E HN 0.300 nan 8.360 nan 0.000 0.449 108 L N 0.857 122.096 121.223 0.028 0.000 2.261 108 L HA -0.163 4.177 4.340 -0.000 0.000 0.216 108 L C 2.656 179.534 176.870 0.012 0.000 1.114 108 L CA 0.872 55.727 54.840 0.025 0.000 0.777 108 L CB -0.410 41.676 42.059 0.045 0.000 0.910 108 L HN 0.108 nan 8.230 nan 0.000 0.440 109 R N 0.362 120.854 120.500 -0.014 0.000 2.055 109 R HA -0.125 4.215 4.340 -0.000 0.000 0.226 109 R C 1.863 178.108 176.300 -0.093 0.000 1.135 109 R CA 1.574 57.618 56.100 -0.093 0.000 0.959 109 R CB 0.019 30.131 30.300 -0.313 0.000 0.854 109 R HN 0.259 nan 8.270 nan 0.000 0.431 110 D N 0.424 120.770 120.400 -0.090 0.000 2.144 110 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 110 D C 1.509 177.783 176.300 -0.043 0.000 0.984 110 D CA 1.114 55.072 54.000 -0.069 0.000 0.834 110 D CB -0.213 40.551 40.800 -0.059 0.000 0.955 110 D HN 0.441 nan 8.370 nan 0.000 0.465 111 E N -0.127 120.054 120.200 -0.031 0.000 2.409 111 E HA -0.074 4.276 4.350 -0.000 0.000 0.198 111 E C 1.254 177.843 176.600 -0.018 0.000 1.024 111 E CA 0.815 57.203 56.400 -0.020 0.000 0.861 111 E CB -0.031 29.662 29.700 -0.012 0.000 0.788 111 E HN 0.317 nan 8.360 nan 0.000 0.521 112 G N -0.463 108.323 108.800 -0.023 0.000 2.241 112 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.244 112 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.244 112 G C 1.110 176.006 174.900 -0.007 0.000 0.998 112 G CA 0.691 45.781 45.100 -0.018 0.000 0.621 112 G HN 0.366 nan 8.290 nan 0.000 0.519 113 T N 0.549 115.102 114.554 -0.002 0.000 2.778 113 T HA 0.081 4.431 4.350 -0.000 0.000 0.269 113 T C 1.083 175.793 174.700 0.017 0.000 1.050 113 T CA 1.409 63.512 62.100 0.006 0.000 1.137 113 T CB 0.003 68.875 68.868 0.007 0.000 0.860 113 T HN 0.443 nan 8.240 nan 0.000 0.468 114 L N 1.397 122.637 121.223 0.027 0.000 2.365 114 L HA 0.433 4.773 4.340 -0.000 0.000 0.273 114 L C 0.206 177.102 176.870 0.043 0.000 1.000 114 L CA -0.954 53.919 54.840 0.055 0.000 0.819 114 L CB 1.999 44.125 42.059 0.112 0.000 1.284 114 L HN 0.064 nan 8.230 nan 0.000 0.418 115 S N -0.065 115.667 115.700 0.052 0.000 2.601 115 S HA 0.196 4.666 4.470 -0.000 0.000 0.271 115 S C 0.515 175.157 174.600 0.070 0.000 1.305 115 S CA -0.741 57.481 58.200 0.038 0.000 1.022 115 S CB 1.359 64.579 63.200 0.034 0.000 0.940 115 S HN 0.629 nan 8.310 nan 0.000 0.525 116 S N 1.188 116.907 115.700 0.033 0.000 3.988 116 S HA 0.270 4.740 4.470 -0.000 0.000 0.180 116 S C 0.834 175.496 174.600 0.104 0.000 1.242 116 S CA -0.136 58.099 58.200 0.059 0.000 0.947 116 S CB -1.451 61.737 63.200 -0.021 0.000 1.519 116 S HN 1.162 nan 8.310 nan 0.000 0.439 117 S N 0.530 116.312 115.700 0.136 0.000 2.707 117 S HA -0.000 4.470 4.470 -0.000 0.000 0.224 117 S C 1.303 175.972 174.600 0.116 0.000 0.931 117 S CA -0.282 57.981 58.200 0.106 0.000 1.243 117 S CB -0.533 62.708 63.200 0.069 0.000 0.949 117 S HN 0.426 nan 8.310 nan 0.000 0.384 118 Q N 0.484 120.359 119.800 0.125 0.000 2.083 118 Q HA 0.049 4.389 4.340 -0.000 0.000 0.198 118 Q C 1.848 177.941 176.000 0.154 0.000 0.969 118 Q CA 1.659 57.535 55.803 0.122 0.000 0.838 118 Q CB -0.396 28.404 28.738 0.103 0.000 0.900 118 Q HN 0.708 nan 8.270 nan 0.000 0.436 119 Y N 1.757 122.091 120.300 0.056 0.000 2.128 119 Y HA -0.308 4.242 4.550 -0.000 0.000 0.284 119 Y C 2.460 178.419 175.900 0.097 0.000 1.154 119 Y CA 1.927 60.066 58.100 0.065 0.000 1.149 119 Y CB -0.065 38.409 38.460 0.023 0.000 0.976 119 Y HN -0.103 nan 8.280 nan 0.000 0.505 120 R N 0.827 121.363 120.500 0.060 0.000 2.080 120 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 120 R C 2.065 178.371 176.300 0.011 0.000 1.137 120 R CA 2.241 58.325 56.100 -0.027 0.000 0.943 120 R CB -1.162 29.180 30.300 0.070 0.000 0.846 120 R HN 0.556 nan 8.270 nan 0.000 0.431 121 D N -0.751 119.686 120.400 0.063 0.000 2.158 121 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 121 D C 1.782 178.151 176.300 0.115 0.000 0.995 121 D CA 1.514 55.568 54.000 0.091 0.000 0.846 121 D CB 0.010 40.878 40.800 0.113 0.000 0.941 121 D HN 0.316 nan 8.370 nan 0.000 0.456 122 L N -0.949 120.340 121.223 0.111 0.000 2.095 122 L HA -0.079 4.261 4.340 -0.000 0.000 0.204 122 L C 2.167 179.120 176.870 0.139 0.000 1.080 122 L CA 0.766 55.705 54.840 0.165 0.000 0.759 122 L CB -0.631 41.487 42.059 0.099 0.000 0.914 122 L HN 0.169 nan 8.230 nan 0.000 0.439 123 Y N 1.473 121.658 120.300 -0.192 0.000 2.081 123 Y HA -0.351 4.199 4.550 -0.000 0.000 0.280 123 Y C 2.300 178.153 175.900 -0.078 0.000 1.163 123 Y CA 2.068 60.029 58.100 -0.232 0.000 1.135 123 Y CB -0.145 38.013 38.460 -0.503 0.000 0.970 123 Y HN 0.223 nan 8.280 nan 0.000 0.498 124 D N -0.071 120.430 120.400 0.169 0.000 2.182 124 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 124 D C 1.986 178.289 176.300 0.004 0.000 0.986 124 D CA 1.482 55.540 54.000 0.096 0.000 0.847 124 D CB -0.201 40.656 40.800 0.095 0.000 0.942 124 D HN 0.405 nan 8.370 nan 0.000 0.467 125 K N 0.231 120.635 120.400 0.006 0.000 2.103 125 K HA 0.047 4.367 4.320 -0.000 0.000 0.204 125 K C 2.075 178.553 176.600 -0.203 0.000 1.052 125 K CA 0.885 57.098 56.287 -0.123 0.000 0.945 125 K CB 0.035 32.446 32.500 -0.149 0.000 0.722 125 K HN 0.023 nan 8.250 nan 0.000 0.443 126 A N 1.042 123.862 122.820 0.000 0.000 1.873 126 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 126 A C 2.365 179.931 177.584 -0.030 0.000 1.186 126 A CA 1.837 53.895 52.037 0.035 0.000 0.616 126 A CB -1.119 17.916 19.000 0.057 0.000 0.823 126 A HN 0.413 nan 8.150 nan 0.000 0.442 127 G N -0.848 107.898 108.800 -0.090 0.000 2.470 127 G HA2 0.091 4.051 3.960 -0.000 0.000 0.220 127 G HA3 0.091 4.051 3.960 -0.000 0.000 0.220 127 G C 1.253 176.209 174.900 0.095 0.000 1.121 127 G CA 1.099 46.211 45.100 0.021 0.000 0.766 127 G HN 0.749 nan 8.290 nan 0.000 0.553 128 G N -0.477 108.318 108.800 -0.008 0.000 2.985 128 G HA2 0.384 4.344 3.960 -0.000 0.000 0.209 128 G HA3 0.384 4.344 3.960 -0.000 0.000 0.209 128 G C 1.081 175.940 174.900 -0.068 0.000 1.165 128 G CA 0.449 45.517 45.100 -0.053 0.000 0.776 128 G HN 1.290 nan 8.290 nan 0.000 0.541 129 G N 0.445 109.249 108.800 0.006 0.000 2.324 129 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.292 129 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.292 129 G C 0.692 175.488 174.900 -0.174 0.000 1.079 129 G CA 0.343 45.463 45.100 0.033 0.000 1.026 129 G HN 0.369 nan 8.290 nan 0.000 0.506 130 E N -1.125 118.804 120.200 -0.451 0.000 2.340 130 E HA 0.148 4.498 4.350 -0.000 0.000 0.194 130 E C 0.573 176.677 176.600 -0.827 0.000 0.996 130 E CA 0.571 56.522 56.400 -0.749 0.000 0.869 130 E CB 0.220 29.232 29.700 -1.146 0.000 0.835 130 E HN 0.646 nan 8.360 nan 0.000 0.493 131 F N 0.883 120.784 119.950 -0.081 0.000 2.467 131 F HA 0.252 4.779 4.527 -0.000 0.000 0.336 131 F C 1.209 176.995 175.800 -0.023 0.000 1.123 131 F CA -1.034 56.926 58.000 -0.066 0.000 0.964 131 F CB 1.423 40.373 39.000 -0.083 0.000 1.136 131 F HN -0.303 nan 8.300 nan 0.000 0.447 132 D N 0.795 121.280 120.400 0.141 0.000 2.097 132 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 132 D C 0.997 177.347 176.300 0.083 0.000 0.984 132 D CA 1.482 55.537 54.000 0.092 0.000 0.826 132 D CB 0.131 40.971 40.800 0.067 0.000 0.973 132 D HN 0.520 nan 8.370 nan 0.000 0.460 133 S N -1.801 113.950 115.700 0.085 0.000 2.840 133 S HA 0.375 4.845 4.470 -0.000 0.000 0.307 133 S C 0.978 175.593 174.600 0.025 0.000 1.180 133 S CA -0.674 57.550 58.200 0.040 0.000 0.846 133 S CB 1.413 64.627 63.200 0.024 0.000 1.233 133 S HN -0.157 nan 8.310 nan 0.000 0.548 134 V N 1.451 121.359 119.914 -0.010 0.000 2.270 134 V HA -0.034 4.086 4.120 -0.000 0.000 0.245 134 V C 3.098 179.170 176.094 -0.037 0.000 1.043 134 V CA 2.410 64.687 62.300 -0.038 0.000 1.014 134 V CB -1.660 30.141 31.823 -0.036 0.000 0.645 134 V HN 0.989 nan 8.190 nan 0.000 0.447 135 A N 0.032 122.844 122.820 -0.014 0.000 1.948 135 A HA -0.348 3.972 4.320 -0.000 0.000 0.220 135 A C 2.015 179.605 177.584 0.009 0.000 1.177 135 A CA 2.485 54.519 52.037 -0.005 0.000 0.636 135 A CB -0.762 18.240 19.000 0.004 0.000 0.815 135 A HN 0.610 nan 8.150 nan 0.000 0.449 136 D N -1.144 119.276 120.400 0.033 0.000 2.224 136 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 136 D C 1.715 178.060 176.300 0.074 0.000 0.965 136 D CA 0.974 55.024 54.000 0.083 0.000 0.852 136 D CB -0.098 40.776 40.800 0.123 0.000 0.947 136 D HN 0.333 nan 8.370 nan 0.000 0.494 137 L N 0.621 121.801 121.223 -0.072 0.000 2.023 137 L HA -0.002 4.338 4.340 -0.000 0.000 0.205 137 L C 1.878 178.603 176.870 -0.242 0.000 1.073 137 L CA 1.700 56.278 54.840 -0.438 0.000 0.745 137 L CB -0.588 41.178 42.059 -0.489 0.000 0.900 137 L HN -0.045 nan 8.230 nan 0.000 0.435 138 E N -0.353 119.774 120.200 -0.122 0.000 2.058 138 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 138 E C 2.294 178.882 176.600 -0.019 0.000 0.997 138 E CA 1.503 57.865 56.400 -0.064 0.000 0.801 138 E CB -0.215 29.460 29.700 -0.041 0.000 0.746 138 E HN 0.447 nan 8.360 nan 0.000 0.450 139 R N -0.245 120.264 120.500 0.014 0.000 2.117 139 R HA -0.209 4.131 4.340 -0.000 0.000 0.243 139 R C 2.313 178.657 176.300 0.074 0.000 1.143 139 R CA 1.639 57.764 56.100 0.043 0.000 0.968 139 R CB -0.387 29.951 30.300 0.065 0.000 0.863 139 R HN 0.306 nan 8.270 nan 0.000 0.444 140 Y N 1.210 121.501 120.300 -0.015 0.000 2.184 140 Y HA -0.124 4.426 4.550 0.000 0.000 0.290 140 Y C 1.998 177.892 175.900 -0.010 0.000 1.129 140 Y CA 1.322 59.439 58.100 0.029 0.000 1.144 140 Y CB -0.164 38.371 38.460 0.125 0.000 0.995 140 Y HN -0.085 nan 8.280 nan 0.000 0.513 141 I N 0.266 120.842 120.570 0.009 0.000 2.151 141 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 141 I C 0.646 176.701 176.117 -0.104 0.000 1.080 141 I CA 1.628 62.892 61.300 -0.059 0.000 1.339 141 I CB -0.541 37.440 38.000 -0.032 0.000 1.039 141 I HN 0.151 nan 8.210 nan 0.000 0.409 142 D N 2.380 122.737 120.400 -0.071 0.000 2.941 142 D HA 0.353 4.993 4.640 -0.000 0.000 0.236 142 D C 0.615 176.865 176.300 -0.084 0.000 1.147 142 D CA 0.792 54.755 54.000 -0.061 0.000 0.975 142 D CB -0.567 40.212 40.800 -0.034 0.000 1.162 142 D HN 0.401 nan 8.370 nan 0.000 0.444 143 A N 0.000 122.737 122.820 -0.138 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.943 52.037 -0.156 0.000 0.836 143 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486