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 1nbx_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTAES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.951 3.960 -0.014 0.000 0.244 16 G C 0.000 174.803 174.900 -0.162 0.000 0.946 16 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 17 I N 2.291 122.615 120.570 -0.411 0.000 2.500 17 I HA 0.052 4.214 4.170 -0.014 0.000 0.252 17 I C 1.061 177.197 176.117 0.032 0.000 1.142 17 I CA 0.862 61.978 61.300 -0.305 0.000 1.451 17 I CB -0.126 37.507 38.000 -0.611 0.000 1.093 17 I HN 0.056 nan 8.210 nan 0.000 0.430 18 T N 1.598 116.091 114.554 -0.102 0.000 2.928 18 T HA 0.415 4.757 4.350 -0.014 0.000 0.305 18 T C 0.282 174.953 174.700 -0.048 0.000 1.035 18 T CA 0.749 62.809 62.100 -0.068 0.000 1.145 18 T CB 0.740 69.550 68.868 -0.097 0.000 0.963 18 T HN 0.646 nan 8.240 nan 0.000 0.545 19 G N 2.098 110.855 108.800 -0.071 0.000 2.357 19 G HA2 0.240 4.191 3.960 -0.014 0.000 0.289 19 G HA3 0.240 4.191 3.960 -0.014 0.000 0.289 19 G C -0.923 173.837 174.900 -0.233 0.000 1.302 19 G CA -0.999 43.978 45.100 -0.205 0.000 0.936 19 G HN 0.664 nan 8.290 nan 0.000 0.513 20 T N 0.913 115.249 114.554 -0.364 0.000 2.749 20 T HA 0.580 4.922 4.350 -0.014 0.000 0.287 20 T C -0.932 173.407 174.700 -0.601 0.000 0.970 20 T CA 0.244 62.123 62.100 -0.367 0.000 0.980 20 T CB 0.570 69.263 68.868 -0.292 0.000 0.924 20 T HN 0.435 nan 8.240 nan 0.000 0.456 21 W N 2.255 123.333 121.300 -0.370 0.000 2.706 21 W HA 0.642 5.294 4.660 -0.013 0.000 0.346 21 W C -0.990 175.377 176.519 -0.253 0.000 1.071 21 W CA -0.909 56.316 57.345 -0.200 0.000 1.206 21 W CB 1.147 30.561 29.460 -0.078 0.000 1.413 21 W HN 0.553 nan 8.180 nan 0.000 0.542 22 Y N 2.154 122.795 120.300 0.569 0.000 2.425 22 Y HA 0.290 4.831 4.550 -0.015 0.000 0.344 22 Y C 0.421 176.515 175.900 0.322 0.000 0.969 22 Y CA -1.362 56.992 58.100 0.423 0.000 1.052 22 Y CB 1.156 39.754 38.460 0.231 0.000 1.215 22 Y HN 0.425 nan 8.280 nan 0.000 0.451 23 N N 0.754 119.639 118.700 0.307 0.000 2.538 23 N HA 0.065 4.797 4.740 -0.014 0.000 0.292 23 N C 0.833 176.367 175.510 0.040 0.000 1.262 23 N CA -0.682 52.295 53.050 -0.122 0.000 0.976 23 N CB 0.323 38.538 38.487 -0.454 0.000 1.161 23 N HN 0.647 nan 8.380 nan 0.000 0.598 24 Q N -0.603 119.185 119.800 -0.020 0.000 2.437 24 Q HA -0.036 4.295 4.340 -0.014 0.000 0.210 24 Q C 0.612 176.641 176.000 0.048 0.000 0.972 24 Q CA 1.335 57.157 55.803 0.031 0.000 0.903 24 Q CB -0.468 28.284 28.738 0.024 0.000 0.967 24 Q HN 0.723 nan 8.270 nan 0.000 0.486 25 L N -0.332 120.929 121.223 0.064 0.000 2.728 25 L HA 0.362 4.694 4.340 -0.014 0.000 0.238 25 L C 0.957 177.879 176.870 0.087 0.000 1.143 25 L CA 0.233 55.114 54.840 0.067 0.000 0.937 25 L CB 0.328 42.425 42.059 0.062 0.000 1.225 25 L HN 0.380 nan 8.230 nan 0.000 0.507 26 G N -0.441 108.434 108.800 0.124 0.000 2.159 26 G HA2 -0.274 3.678 3.960 -0.014 0.000 0.256 26 G HA3 -0.274 3.678 3.960 -0.014 0.000 0.256 26 G C 0.350 175.385 174.900 0.225 0.000 0.977 26 G CA 0.301 45.490 45.100 0.148 0.000 0.652 26 G HN 0.315 nan 8.290 nan 0.000 0.531 27 S N 0.340 116.196 115.700 0.260 0.000 2.579 27 S HA 0.545 5.007 4.470 -0.014 0.000 0.275 27 S C 0.452 175.271 174.600 0.365 0.000 1.345 27 S CA 0.672 59.037 58.200 0.275 0.000 1.031 27 S CB 1.285 64.711 63.200 0.377 0.000 0.892 27 S HN 0.442 nan 8.310 nan 0.000 0.529 28 T N 3.054 117.684 114.554 0.127 0.000 2.812 28 T HA 0.566 4.907 4.350 -0.014 0.000 0.282 28 T C -1.142 173.443 174.700 -0.191 0.000 0.990 28 T CA -0.239 61.902 62.100 0.069 0.000 0.960 28 T CB 0.167 69.076 68.868 0.070 0.000 0.948 28 T HN 0.340 nan 8.240 nan 0.000 0.438 29 F N 2.792 122.695 119.950 -0.079 0.000 2.499 29 F HA 0.560 5.080 4.527 -0.012 0.000 0.333 29 F C -0.053 175.625 175.800 -0.204 0.000 1.138 29 F CA -1.149 56.749 58.000 -0.170 0.000 0.945 29 F CB 1.138 39.960 39.000 -0.297 0.000 1.181 29 F HN 0.369 nan 8.300 nan 0.000 0.435 30 I N 5.084 125.594 120.570 -0.100 0.000 2.359 30 I HA 0.433 4.594 4.170 -0.014 0.000 0.284 30 I C -0.659 175.374 176.117 -0.141 0.000 1.018 30 I CA -0.968 60.267 61.300 -0.107 0.000 1.173 30 I CB 1.275 39.209 38.000 -0.109 0.000 1.326 30 I HN 0.380 nan 8.210 nan 0.000 0.462 31 V N 2.988 122.831 119.914 -0.117 0.000 2.628 31 V HA 0.669 4.781 4.120 -0.014 0.000 0.306 31 V C -0.276 175.732 176.094 -0.144 0.000 1.045 31 V CA 0.005 62.183 62.300 -0.203 0.000 0.905 31 V CB 2.013 33.612 31.823 -0.374 0.000 0.997 31 V HN 0.633 nan 8.190 nan 0.000 0.436 32 T N 5.285 119.746 114.554 -0.155 0.000 2.809 32 T HA 0.741 5.082 4.350 -0.014 0.000 0.284 32 T C -0.016 174.601 174.700 -0.137 0.000 0.992 32 T CA 0.151 62.177 62.100 -0.123 0.000 0.957 32 T CB 1.242 70.059 68.868 -0.085 0.000 0.942 32 T HN 1.355 nan 8.240 nan 0.000 0.439 33 A N 3.055 125.768 122.820 -0.178 0.000 2.279 33 A HA 0.710 5.022 4.320 -0.014 0.000 0.306 33 A C 0.840 178.416 177.584 -0.013 0.000 1.300 33 A CA -0.573 51.335 52.037 -0.215 0.000 0.925 33 A CB 0.052 18.703 19.000 -0.582 0.000 1.152 33 A HN 0.912 nan 8.150 nan 0.000 0.544 34 G N 0.441 109.307 108.800 0.110 0.000 2.504 34 G HA2 0.481 4.432 3.960 -0.014 0.000 0.288 34 G HA3 0.481 4.432 3.960 -0.014 0.000 0.288 34 G C 0.974 175.984 174.900 0.185 0.000 1.182 34 G CA 0.081 45.250 45.100 0.116 0.000 0.894 34 G HN 1.222 nan 8.290 nan 0.000 0.521 35 A N 0.258 123.136 122.820 0.096 0.000 2.119 35 A HA 0.017 4.328 4.320 -0.014 0.000 0.217 35 A C 1.732 179.327 177.584 0.018 0.000 1.153 35 A CA 1.752 53.833 52.037 0.072 0.000 0.692 35 A CB -0.129 18.894 19.000 0.039 0.000 0.799 35 A HN 0.622 nan 8.150 nan 0.000 0.458 36 D N -2.095 118.313 120.400 0.014 0.000 2.340 36 D HA 0.255 4.887 4.640 -0.014 0.000 0.220 36 D C 1.146 177.397 176.300 -0.082 0.000 1.039 36 D CA 0.839 54.822 54.000 -0.027 0.000 0.866 36 D CB -0.468 40.329 40.800 -0.005 0.000 0.913 36 D HN 0.682 nan 8.370 nan 0.000 0.523 37 G N -0.380 108.337 108.800 -0.138 0.000 2.176 37 G HA2 -0.135 3.816 3.960 -0.014 0.000 0.232 37 G HA3 -0.135 3.816 3.960 -0.014 0.000 0.232 37 G C 0.451 175.362 174.900 0.018 0.000 0.986 37 G CA 0.044 44.930 45.100 -0.357 0.000 0.643 37 G HN 0.793 nan 8.290 nan 0.000 0.522 38 A N 0.055 122.954 122.820 0.131 0.000 2.354 38 A HA 0.760 5.071 4.320 -0.014 0.000 0.269 38 A C -0.256 177.446 177.584 0.196 0.000 1.109 38 A CA 0.028 52.150 52.037 0.141 0.000 0.800 38 A CB 0.856 19.899 19.000 0.071 0.000 1.045 38 A HN 0.871 nan 8.150 nan 0.000 0.489 39 L N 2.272 123.571 121.223 0.127 0.000 2.333 39 L HA 0.658 4.989 4.340 -0.014 0.000 0.280 39 L C 0.470 177.322 176.870 -0.031 0.000 1.004 39 L CA 0.370 55.219 54.840 0.016 0.000 0.820 39 L CB 1.656 43.737 42.059 0.036 0.000 1.247 39 L HN 0.942 nan 8.230 nan 0.000 0.416 40 T N 0.119 114.623 114.554 -0.083 0.000 2.903 40 T HA 1.002 5.343 4.350 -0.014 0.000 0.299 40 T C -0.203 174.414 174.700 -0.139 0.000 1.093 40 T CA -0.211 61.836 62.100 -0.088 0.000 1.002 40 T CB 2.340 71.178 68.868 -0.051 0.000 1.127 40 T HN 0.938 nan 8.240 nan 0.000 0.488 41 G N 0.126 108.845 108.800 -0.136 0.000 2.404 41 G HA2 0.497 4.448 3.960 -0.014 0.000 0.253 41 G HA3 0.497 4.448 3.960 -0.014 0.000 0.253 41 G C -1.339 173.476 174.900 -0.140 0.000 1.253 41 G CA -0.332 44.675 45.100 -0.154 0.000 0.917 41 G HN 0.937 nan 8.290 nan 0.000 0.480 42 T N -0.160 114.299 114.554 -0.159 0.000 2.933 42 T HA 0.758 5.099 4.350 -0.014 0.000 0.305 42 T C -0.683 173.883 174.700 -0.222 0.000 1.092 42 T CA 0.504 62.519 62.100 -0.141 0.000 1.008 42 T CB 1.572 70.376 68.868 -0.106 0.000 1.102 42 T HN 1.686 nan 8.240 nan 0.000 0.469 43 A N 2.654 125.336 122.820 -0.231 0.000 2.355 43 A HA 0.797 5.108 4.320 -0.014 0.000 0.317 43 A C -0.826 176.672 177.584 -0.143 0.000 1.094 43 A CA -0.727 51.020 52.037 -0.483 0.000 0.764 43 A CB 1.034 19.709 19.000 -0.542 0.000 1.230 43 A HN 0.787 nan 8.150 nan 0.000 0.448 44 E N 1.353 121.417 120.200 -0.226 0.000 2.182 44 E HA 0.420 4.762 4.350 -0.014 0.000 0.258 44 E C -0.810 175.790 176.600 0.001 0.000 0.879 44 E CA -0.421 55.986 56.400 0.011 0.000 0.754 44 E CB 1.907 31.601 29.700 -0.011 0.000 1.162 44 E HN 0.512 nan 8.360 nan 0.000 0.419 45 S N 1.729 117.493 115.700 0.106 0.000 2.578 45 S HA 0.474 4.935 4.470 -0.014 0.000 0.283 45 S C 0.683 175.282 174.600 -0.001 0.000 1.195 45 S CA -0.206 58.012 58.200 0.029 0.000 1.050 45 S CB 1.336 64.448 63.200 -0.147 0.000 1.012 45 S HN 0.609 nan 8.310 nan 0.000 0.511 46 A N 3.401 126.230 122.820 0.015 0.000 2.178 46 A HA 0.429 4.740 4.320 -0.014 0.000 0.211 46 A C 0.695 178.259 177.584 -0.034 0.000 1.157 46 A CA 0.661 52.702 52.037 0.006 0.000 0.780 46 A CB -0.454 18.571 19.000 0.041 0.000 0.828 46 A HN 1.296 nan 8.150 nan 0.000 0.476 47 V N -5.516 114.349 119.914 -0.081 0.000 3.102 47 V HA 0.900 5.011 4.120 -0.014 0.000 0.312 47 V C 0.435 176.401 176.094 -0.215 0.000 1.135 47 V CA -0.326 61.906 62.300 -0.113 0.000 1.022 47 V CB 0.767 32.535 31.823 -0.092 0.000 1.056 47 V HN 1.834 nan 8.190 nan 0.000 0.436 48 G N 1.884 110.567 108.800 -0.195 0.000 2.593 48 G HA2 -0.228 3.724 3.960 -0.014 0.000 0.237 48 G HA3 -0.228 3.724 3.960 -0.014 0.000 0.237 48 G C -0.251 174.514 174.900 -0.225 0.000 1.312 48 G CA 0.339 45.291 45.100 -0.247 0.000 0.896 48 G HN 1.667 nan 8.290 nan 0.000 0.574 49 N N 1.811 120.353 118.700 -0.262 0.000 2.868 49 N HA 0.636 5.368 4.740 -0.014 0.000 0.252 49 N C 0.103 175.523 175.510 -0.150 0.000 1.130 49 N CA 1.042 53.994 53.050 -0.164 0.000 1.026 49 N CB -0.201 38.212 38.487 -0.123 0.000 1.335 49 N HN 1.556 nan 8.380 nan 0.000 0.516 50 A N 1.942 124.710 122.820 -0.086 0.000 2.586 50 A HA 0.709 5.020 4.320 -0.014 0.000 0.290 50 A C -1.497 176.148 177.584 0.102 0.000 1.086 50 A CA -0.769 51.308 52.037 0.068 0.000 0.665 50 A CB 1.203 20.128 19.000 -0.126 0.000 1.279 50 A HN 0.483 nan 8.150 nan 0.000 0.423 51 E N 0.454 120.775 120.200 0.202 0.000 2.748 51 E HA 0.517 4.859 4.350 -0.014 0.000 0.320 51 E C -0.375 176.178 176.600 -0.079 0.000 0.996 51 E CA 0.298 56.711 56.400 0.022 0.000 0.835 51 E CB 0.823 30.478 29.700 -0.075 0.000 1.265 51 E HN 2.186 nan 8.360 nan 0.000 0.420 52 S N 1.267 116.890 115.700 -0.129 0.000 3.833 52 S HA -0.164 4.297 4.470 -0.014 0.000 0.638 52 S C -0.642 173.904 174.600 -0.090 0.000 1.967 52 S CA 0.511 58.607 58.200 -0.174 0.000 2.145 52 S CB -0.223 62.790 63.200 -0.311 0.000 0.329 52 S HN 0.720 nan 8.310 nan 0.000 1.786 53 R N -0.211 120.206 120.500 -0.138 0.000 2.573 53 R HA 0.682 5.013 4.340 -0.014 0.000 0.272 53 R C -1.132 175.014 176.300 -0.257 0.000 1.009 53 R CA -0.425 55.632 56.100 -0.070 0.000 1.059 53 R CB 0.532 30.799 30.300 -0.054 0.000 1.112 53 R HN 0.531 nan 8.270 nan 0.000 0.517 54 Y N -0.661 119.635 120.300 -0.006 0.000 2.512 54 Y HA 0.252 4.794 4.550 -0.013 0.000 0.348 54 Y C -0.015 175.818 175.900 -0.113 0.000 0.990 54 Y CA -1.175 56.898 58.100 -0.045 0.000 1.033 54 Y CB 1.885 40.286 38.460 -0.100 0.000 1.259 54 Y HN 0.190 nan 8.280 nan 0.000 0.461 55 V N 4.339 124.280 119.914 0.044 0.000 2.655 55 V HA 0.091 4.202 4.120 -0.014 0.000 0.300 55 V C -0.146 175.925 176.094 -0.038 0.000 1.044 55 V CA -0.172 62.119 62.300 -0.015 0.000 1.095 55 V CB 0.939 32.756 31.823 -0.011 0.000 0.952 55 V HN 0.592 nan 8.190 nan 0.000 0.485 56 L N 4.797 125.981 121.223 -0.064 0.000 2.362 56 L HA 0.817 5.148 4.340 -0.014 0.000 0.275 56 L C -0.419 176.423 176.870 -0.047 0.000 0.998 56 L CA 0.092 54.890 54.840 -0.069 0.000 0.820 56 L CB 2.204 44.137 42.059 -0.210 0.000 1.270 56 L HN 0.735 nan 8.230 nan 0.000 0.415 57 T N 2.988 117.562 114.554 0.034 0.000 2.933 57 T HA 0.872 5.213 4.350 -0.014 0.000 0.305 57 T C -0.481 174.305 174.700 0.143 0.000 1.092 57 T CA 0.164 62.295 62.100 0.051 0.000 1.008 57 T CB 1.637 70.531 68.868 0.043 0.000 1.102 57 T HN 1.023 nan 8.240 nan 0.000 0.469 58 G N 2.863 111.744 108.800 0.136 0.000 2.570 58 G HA2 0.680 4.632 3.960 -0.014 0.000 0.310 58 G HA3 0.680 4.632 3.960 -0.014 0.000 0.310 58 G C -1.978 173.021 174.900 0.165 0.000 1.266 58 G CA -0.765 44.456 45.100 0.201 0.000 0.825 58 G HN 0.717 nan 8.290 nan 0.000 0.483 59 R N -0.998 119.615 120.500 0.189 0.000 2.740 59 R HA 0.585 4.916 4.340 -0.014 0.000 0.273 59 R C -1.675 174.772 176.300 0.244 0.000 0.998 59 R CA -0.638 55.565 56.100 0.170 0.000 0.900 59 R CB 1.805 32.156 30.300 0.085 0.000 1.223 59 R HN 0.871 nan 8.270 nan 0.000 0.466 60 Y N -2.030 118.287 120.300 0.028 0.000 2.588 60 Y HA 0.437 4.978 4.550 -0.015 0.000 0.343 60 Y C -0.726 175.183 175.900 0.016 0.000 1.065 60 Y CA -1.692 56.422 58.100 0.023 0.000 1.038 60 Y CB 1.060 39.524 38.460 0.006 0.000 1.297 60 Y HN 0.439 nan 8.280 nan 0.000 0.467 61 D N 1.546 121.914 120.400 -0.052 0.000 2.342 61 D HA 0.106 4.738 4.640 -0.014 0.000 0.260 61 D C 0.687 176.841 176.300 -0.243 0.000 1.278 61 D CA 0.498 54.418 54.000 -0.134 0.000 0.910 61 D CB 0.782 41.582 40.800 0.001 0.000 1.079 61 D HN 0.686 nan 8.370 nan 0.000 0.496 62 S N 2.319 117.740 115.700 -0.465 0.000 2.650 62 S HA 0.238 4.700 4.470 -0.014 0.000 0.219 62 S C 0.763 175.307 174.600 -0.094 0.000 0.960 62 S CA -0.111 57.866 58.200 -0.371 0.000 0.925 62 S CB 0.222 63.158 63.200 -0.439 0.000 0.775 62 S HN 0.468 nan 8.310 nan 0.000 0.525 63 A N 2.348 125.134 122.820 -0.057 0.000 3.409 63 A HA 0.553 4.864 4.320 -0.014 0.000 0.282 63 A C -2.718 174.874 177.584 0.013 0.000 1.064 63 A CA -1.179 50.854 52.037 -0.008 0.000 0.889 63 A CB 0.366 19.354 19.000 -0.020 0.000 1.251 63 A HN 0.373 nan 8.150 nan 0.000 0.538 64 P HA 0.406 nan 4.420 nan 0.000 0.272 64 P C 0.561 177.889 177.300 0.046 0.000 1.230 64 P CA 0.106 63.240 63.100 0.057 0.000 0.788 64 P CB 0.863 32.623 31.700 0.099 0.000 0.949 65 A N 1.856 124.700 122.820 0.041 0.000 2.504 65 A HA 0.215 4.526 4.320 -0.014 0.000 0.242 65 A C 1.187 178.794 177.584 0.038 0.000 1.100 65 A CA 0.811 52.868 52.037 0.033 0.000 0.786 65 A CB -0.741 18.275 19.000 0.028 0.000 1.050 65 A HN 0.656 nan 8.150 nan 0.000 0.512 66 T N -2.049 112.524 114.554 0.031 0.000 3.085 66 T HA 0.163 4.505 4.350 -0.014 0.000 0.264 66 T C 0.147 174.864 174.700 0.029 0.000 1.019 66 T CA 0.507 62.627 62.100 0.033 0.000 0.910 66 T CB -0.114 68.770 68.868 0.028 0.000 1.059 66 T HN 0.715 nan 8.240 nan 0.000 0.542 67 D N 1.398 121.813 120.400 0.025 0.000 2.325 67 D HA 0.287 4.919 4.640 -0.014 0.000 0.234 67 D C 1.572 177.885 176.300 0.020 0.000 1.122 67 D CA 0.122 54.134 54.000 0.021 0.000 0.850 67 D CB -0.676 40.134 40.800 0.017 0.000 0.921 67 D HN 0.456 nan 8.370 nan 0.000 0.513 68 G N -0.641 108.174 108.800 0.025 0.000 2.141 68 G HA2 -0.255 3.696 3.960 -0.014 0.000 0.242 68 G HA3 -0.255 3.696 3.960 -0.014 0.000 0.242 68 G C 0.251 175.163 174.900 0.020 0.000 0.982 68 G CA 0.168 45.281 45.100 0.022 0.000 0.662 68 G HN 0.419 nan 8.290 nan 0.000 0.527 69 S N 0.019 115.735 115.700 0.026 0.000 2.632 69 S HA 0.676 5.137 4.470 -0.014 0.000 0.271 69 S C 1.110 175.733 174.600 0.039 0.000 1.260 69 S CA 0.016 58.232 58.200 0.027 0.000 1.010 69 S CB 1.549 64.766 63.200 0.027 0.000 0.965 69 S HN 1.200 nan 8.310 nan 0.000 0.534 70 G N 0.543 109.364 108.800 0.035 0.000 2.651 70 G HA2 0.394 4.345 3.960 -0.014 0.000 0.260 70 G HA3 0.394 4.345 3.960 -0.014 0.000 0.260 70 G C -0.649 174.310 174.900 0.098 0.000 1.216 70 G CA -0.426 44.706 45.100 0.054 0.000 0.913 70 G HN 0.569 nan 8.290 nan 0.000 0.535 71 T N 0.921 115.573 114.554 0.162 0.000 2.753 71 T HA 0.535 4.876 4.350 -0.014 0.000 0.297 71 T C 0.602 175.399 174.700 0.163 0.000 0.981 71 T CA -0.003 62.213 62.100 0.194 0.000 0.956 71 T CB 0.933 69.982 68.868 0.302 0.000 0.936 71 T HN 0.800 nan 8.240 nan 0.000 0.463 72 A N 4.767 127.658 122.820 0.118 0.000 2.425 72 A HA 0.733 5.044 4.320 -0.014 0.000 0.249 72 A C 0.136 177.790 177.584 0.118 0.000 1.084 72 A CA -0.421 51.670 52.037 0.090 0.000 0.781 72 A CB -0.060 18.974 19.000 0.056 0.000 1.019 72 A HN 0.957 nan 8.150 nan 0.000 0.490 73 L N -0.630 120.649 121.223 0.092 0.000 2.838 73 L HA 1.004 5.335 4.340 -0.014 0.000 0.266 73 L C -0.367 176.537 176.870 0.057 0.000 1.040 73 L CA -0.516 54.399 54.840 0.125 0.000 0.906 73 L CB 1.575 43.740 42.059 0.177 0.000 1.501 73 L HN 1.171 nan 8.230 nan 0.000 0.407 74 G N -0.292 108.569 108.800 0.101 0.000 2.673 74 G HA2 0.658 4.609 3.960 -0.014 0.000 0.292 74 G HA3 0.658 4.609 3.960 -0.014 0.000 0.292 74 G C -2.492 172.530 174.900 0.203 0.000 1.450 74 G CA -0.131 44.979 45.100 0.016 0.000 0.837 74 G HN 1.289 nan 8.290 nan 0.000 0.505 75 W N -0.609 120.761 121.300 0.117 0.000 3.025 75 W HA 0.823 5.477 4.660 -0.011 0.000 0.343 75 W C -1.081 175.573 176.519 0.225 0.000 1.246 75 W CA -1.304 56.104 57.345 0.106 0.000 1.178 75 W CB 0.850 30.312 29.460 0.004 0.000 1.463 75 W HN 0.631 nan 8.180 nan 0.000 0.578 76 T N 1.504 116.352 114.554 0.489 0.000 2.893 76 T HA 0.646 4.987 4.350 -0.014 0.000 0.293 76 T C -1.560 173.328 174.700 0.313 0.000 1.027 76 T CA -0.669 61.642 62.100 0.352 0.000 0.988 76 T CB 1.946 70.911 68.868 0.163 0.000 1.043 76 T HN 0.471 nan 8.240 nan 0.000 0.461 77 V N 1.947 121.977 119.914 0.193 0.000 2.531 77 V HA 0.740 4.851 4.120 -0.014 0.000 0.301 77 V C -0.099 175.729 176.094 -0.443 0.000 1.034 77 V CA -0.986 61.204 62.300 -0.185 0.000 0.865 77 V CB 1.606 33.161 31.823 -0.447 0.000 0.995 77 V HN 1.124 nan 8.190 nan 0.000 0.424 78 A N 4.025 126.656 122.820 -0.315 0.000 2.289 78 A HA 0.556 4.867 4.320 -0.014 0.000 0.298 78 A C -0.540 176.865 177.584 -0.297 0.000 1.208 78 A CA -0.387 51.508 52.037 -0.237 0.000 0.845 78 A CB 0.180 19.154 19.000 -0.043 0.000 1.125 78 A HN 0.942 nan 8.150 nan 0.000 0.517 79 W N 2.793 124.064 121.300 -0.048 0.000 1.694 79 W HA 0.320 4.970 4.660 -0.016 0.000 0.425 79 W C 0.780 177.355 176.519 0.093 0.000 0.615 79 W CA -0.028 57.181 57.345 -0.227 0.000 2.237 79 W CB 0.175 29.441 29.460 -0.323 0.000 1.478 79 W HN 0.609 nan 8.180 nan 0.000 0.427 80 K N 2.919 123.571 120.400 0.419 0.000 2.471 80 K HA 0.261 4.572 4.320 -0.014 0.000 0.252 80 K C -0.452 176.333 176.600 0.310 0.000 0.938 80 K CA -0.489 56.000 56.287 0.336 0.000 0.796 80 K CB 0.912 33.507 32.500 0.158 0.000 1.161 80 K HN 0.201 nan 8.250 nan 0.000 0.425 81 N N 1.665 120.467 118.700 0.169 0.000 3.479 81 N HA 0.136 4.867 4.740 -0.014 0.000 0.336 81 N C -0.211 175.260 175.510 -0.065 0.000 1.623 81 N CA -0.714 52.311 53.050 -0.042 0.000 0.759 81 N CB -0.057 38.242 38.487 -0.314 0.000 2.016 81 N HN 0.587 nan 8.380 nan 0.000 0.637 82 N N -1.662 116.924 118.700 -0.189 0.000 2.512 82 N HA 0.028 4.759 4.740 -0.014 0.000 0.183 82 N C 0.283 175.583 175.510 -0.351 0.000 1.073 82 N CA 0.687 53.561 53.050 -0.294 0.000 0.911 82 N CB -0.090 38.141 38.487 -0.427 0.000 0.964 82 N HN 0.349 nan 8.380 nan 0.000 0.447 83 Y N 0.367 120.634 120.300 -0.054 0.000 2.301 83 Y HA 0.277 4.818 4.550 -0.014 0.000 0.295 83 Y C 0.889 176.790 175.900 0.001 0.000 1.126 83 Y CA 0.296 58.377 58.100 -0.031 0.000 1.154 83 Y CB 0.439 38.872 38.460 -0.046 0.000 1.075 83 Y HN -0.191 nan 8.280 nan 0.000 0.534 84 R N -0.175 120.439 120.500 0.191 0.000 2.799 84 R HA 0.360 4.691 4.340 -0.014 0.000 0.270 84 R C -1.609 174.772 176.300 0.136 0.000 1.010 84 R CA -1.022 55.168 56.100 0.150 0.000 0.916 84 R CB 1.606 32.015 30.300 0.182 0.000 1.228 84 R HN -0.111 nan 8.270 nan 0.000 0.469 85 N N 0.145 118.865 118.700 0.034 0.000 2.533 85 N HA 0.271 5.002 4.740 -0.014 0.000 0.289 85 N C -0.871 174.493 175.510 -0.244 0.000 1.103 85 N CA -0.220 52.786 53.050 -0.072 0.000 0.877 85 N CB 2.041 40.421 38.487 -0.178 0.000 1.419 85 N HN 0.735 nan 8.380 nan 0.000 0.517 86 A N 2.311 125.075 122.820 -0.094 0.000 2.307 86 A HA 0.145 4.457 4.320 -0.014 0.000 0.218 86 A C 0.001 177.551 177.584 -0.056 0.000 1.228 86 A CA 0.045 52.024 52.037 -0.097 0.000 0.857 86 A CB -0.563 18.417 19.000 -0.033 0.000 0.897 86 A HN 0.790 nan 8.150 nan 0.000 0.495 87 H N 0.400 119.531 119.070 0.103 0.000 2.677 87 H HA -0.152 4.395 4.556 -0.015 0.000 0.321 87 H C 0.180 175.557 175.328 0.081 0.000 1.171 87 H CA 0.941 57.037 56.048 0.079 0.000 1.139 87 H CB -2.080 27.712 29.762 0.049 0.000 1.515 87 H HN 0.885 nan 8.280 nan 0.000 0.423 88 S N -1.806 114.015 115.700 0.202 0.000 2.611 88 S HA 0.898 5.360 4.470 -0.014 0.000 0.268 88 S C -0.916 173.818 174.600 0.223 0.000 1.156 88 S CA -0.466 57.847 58.200 0.189 0.000 0.817 88 S CB 2.857 66.155 63.200 0.164 0.000 1.122 88 S HN 1.015 nan 8.310 nan 0.000 0.466 89 A N 0.596 123.518 122.820 0.169 0.000 2.549 89 A HA 0.854 5.166 4.320 -0.014 0.000 0.297 89 A C -0.660 176.961 177.584 0.061 0.000 1.061 89 A CA -0.715 51.361 52.037 0.065 0.000 0.690 89 A CB 1.745 20.754 19.000 0.016 0.000 1.287 89 A HN 0.894 nan 8.150 nan 0.000 0.402 90 T N 1.908 116.450 114.554 -0.019 0.000 2.829 90 T HA 0.709 5.051 4.350 -0.014 0.000 0.280 90 T C -0.119 174.467 174.700 -0.188 0.000 0.999 90 T CA -0.063 61.927 62.100 -0.184 0.000 0.983 90 T CB 1.404 70.010 68.868 -0.437 0.000 0.968 90 T HN 1.045 nan 8.240 nan 0.000 0.446 91 T N 0.352 114.780 114.554 -0.210 0.000 2.829 91 T HA 0.629 4.970 4.350 -0.014 0.000 0.280 91 T C -0.997 173.582 174.700 -0.201 0.000 0.999 91 T CA -0.860 61.189 62.100 -0.084 0.000 0.983 91 T CB 1.111 69.968 68.868 -0.018 0.000 0.968 91 T HN 0.535 nan 8.240 nan 0.000 0.446 92 W N 1.761 122.883 121.300 -0.297 0.000 2.529 92 W HA 0.585 5.235 4.660 -0.015 0.000 0.321 92 W C -0.018 176.232 176.519 -0.448 0.000 1.047 92 W CA -0.873 56.216 57.345 -0.427 0.000 1.216 92 W CB 2.267 31.140 29.460 -0.978 0.000 1.357 92 W HN 0.725 nan 8.180 nan 0.000 0.489 93 S N 2.029 117.696 115.700 -0.054 0.000 2.561 93 S HA 0.871 5.333 4.470 -0.014 0.000 0.303 93 S C -0.175 174.398 174.600 -0.045 0.000 1.110 93 S CA 0.008 58.169 58.200 -0.066 0.000 1.034 93 S CB 1.290 64.471 63.200 -0.032 0.000 1.010 93 S HN 0.769 nan 8.310 nan 0.000 0.482 94 G N 2.946 111.713 108.800 -0.055 0.000 2.435 94 G HA2 0.545 4.496 3.960 -0.014 0.000 0.296 94 G HA3 0.545 4.496 3.960 -0.014 0.000 0.296 94 G C -2.196 172.707 174.900 0.005 0.000 1.240 94 G CA -0.698 44.392 45.100 -0.017 0.000 0.872 94 G HN 0.866 nan 8.290 nan 0.000 0.480 95 Q N -1.303 118.510 119.800 0.023 0.000 2.377 95 Q HA 0.588 4.919 4.340 -0.014 0.000 0.279 95 Q C -1.875 174.167 176.000 0.070 0.000 1.049 95 Q CA -1.060 54.777 55.803 0.057 0.000 0.825 95 Q CB 2.686 31.453 28.738 0.050 0.000 1.401 95 Q HN 0.727 nan 8.270 nan 0.000 0.404 96 Y N 1.434 121.722 120.300 -0.021 0.000 2.336 96 Y HA 0.512 5.054 4.550 -0.013 0.000 0.335 96 Y C -1.310 174.609 175.900 0.032 0.000 1.046 96 Y CA -0.513 57.568 58.100 -0.032 0.000 1.198 96 Y CB 1.187 39.623 38.460 -0.039 0.000 1.182 96 Y HN 0.501 nan 8.280 nan 0.000 0.502 97 V N 7.498 127.067 119.914 -0.574 0.000 2.350 97 V HA 0.488 4.600 4.120 -0.014 0.000 0.285 97 V C 0.650 176.311 176.094 -0.722 0.000 1.014 97 V CA -0.489 61.527 62.300 -0.473 0.000 0.831 97 V CB 0.905 32.615 31.823 -0.188 0.000 1.000 97 V HN 1.066 nan 8.190 nan 0.000 0.433 98 G N 2.736 111.179 108.800 -0.595 0.000 2.599 98 G HA2 0.690 4.641 3.960 -0.014 0.000 0.264 98 G HA3 0.690 4.641 3.960 -0.014 0.000 0.264 98 G C 0.217 175.058 174.900 -0.098 0.000 1.200 98 G CA 0.372 45.282 45.100 -0.316 0.000 0.896 98 G HN 1.426 nan 8.290 nan 0.000 0.536 99 G N -2.002 106.804 108.800 0.011 0.000 2.369 99 G HA2 0.510 4.462 3.960 -0.014 0.000 0.295 99 G HA3 0.510 4.462 3.960 -0.014 0.000 0.295 99 G C 0.768 175.691 174.900 0.038 0.000 1.298 99 G CA 0.411 45.522 45.100 0.019 0.000 0.940 99 G HN 1.521 nan 8.290 nan 0.000 0.536 100 A N -0.691 122.147 122.820 0.029 0.000 1.869 100 A HA 0.078 4.390 4.320 -0.014 0.000 0.218 100 A C 1.086 178.692 177.584 0.036 0.000 1.203 100 A CA 2.251 54.306 52.037 0.029 0.000 0.638 100 A CB -0.325 18.689 19.000 0.023 0.000 0.831 100 A HN 0.564 nan 8.150 nan 0.000 0.450 101 E N 0.254 120.478 120.200 0.040 0.000 2.070 101 E HA 0.504 4.846 4.350 -0.014 0.000 0.261 101 E C -0.531 176.116 176.600 0.078 0.000 0.926 101 E CA -0.154 56.281 56.400 0.059 0.000 0.760 101 E CB 1.042 30.777 29.700 0.059 0.000 1.133 101 E HN 0.483 nan 8.360 nan 0.000 0.420 102 A N 4.372 127.259 122.820 0.111 0.000 2.445 102 A HA 0.388 4.699 4.320 -0.014 0.000 0.242 102 A C 0.434 178.211 177.584 0.322 0.000 1.075 102 A CA -0.056 52.079 52.037 0.164 0.000 0.777 102 A CB 0.421 19.609 19.000 0.313 0.000 1.013 102 A HN 0.722 nan 8.150 nan 0.000 0.493 103 R N 0.963 121.599 120.500 0.227 0.000 2.680 103 R HA 0.673 5.004 4.340 -0.014 0.000 0.269 103 R C -2.105 174.254 176.300 0.099 0.000 1.026 103 R CA -0.775 55.510 56.100 0.308 0.000 0.889 103 R CB 1.048 31.473 30.300 0.208 0.000 1.241 103 R HN 0.491 nan 8.270 nan 0.000 0.463 104 I N 2.347 122.963 120.570 0.076 0.000 2.389 104 I HA 0.328 4.489 4.170 -0.014 0.000 0.288 104 I C -0.887 175.328 176.117 0.164 0.000 0.999 104 I CA -1.104 60.194 61.300 -0.005 0.000 1.129 104 I CB 1.933 39.758 38.000 -0.291 0.000 1.288 104 I HN 0.521 nan 8.210 nan 0.000 0.444 105 N N 4.087 122.852 118.700 0.108 0.000 2.408 105 N HA 0.563 5.294 4.740 -0.014 0.000 0.280 105 N C -0.527 175.057 175.510 0.125 0.000 1.002 105 N CA -0.355 52.773 53.050 0.130 0.000 0.907 105 N CB 1.785 40.316 38.487 0.074 0.000 1.161 105 N HN 0.692 nan 8.380 nan 0.000 0.488 106 T N -1.016 113.656 114.554 0.197 0.000 2.901 106 T HA 0.532 4.874 4.350 -0.014 0.000 0.293 106 T C -0.833 173.980 174.700 0.188 0.000 1.084 106 T CA -0.931 61.282 62.100 0.188 0.000 1.008 106 T CB 1.783 70.837 68.868 0.311 0.000 1.170 106 T HN 0.196 nan 8.240 nan 0.000 0.509 107 Q N 0.847 120.711 119.800 0.107 0.000 2.377 107 Q HA 0.483 4.814 4.340 -0.014 0.000 0.271 107 Q C -1.106 174.907 176.000 0.021 0.000 1.077 107 Q CA -0.864 54.941 55.803 0.004 0.000 0.820 107 Q CB 2.698 31.394 28.738 -0.070 0.000 1.347 107 Q HN 0.883 nan 8.270 nan 0.000 0.444 108 W N 1.621 122.838 121.300 -0.139 0.000 2.962 108 W HA 0.719 5.375 4.660 -0.007 0.000 0.341 108 W C -2.026 174.344 176.519 -0.247 0.000 1.155 108 W CA -1.017 56.126 57.345 -0.337 0.000 1.165 108 W CB 0.789 29.809 29.460 -0.734 0.000 1.435 108 W HN 0.417 nan 8.180 nan 0.000 0.546 109 L N 3.761 125.065 121.223 0.135 0.000 2.381 109 L HA 0.421 4.752 4.340 -0.014 0.000 0.274 109 L C -0.927 176.040 176.870 0.162 0.000 0.988 109 L CA -1.026 53.882 54.840 0.114 0.000 0.824 109 L CB 1.885 43.950 42.059 0.010 0.000 1.263 109 L HN 0.302 nan 8.230 nan 0.000 0.410 110 L N 3.182 124.547 121.223 0.237 0.000 2.319 110 L HA 0.602 4.934 4.340 -0.014 0.000 0.281 110 L C -0.496 176.423 176.870 0.081 0.000 1.005 110 L CA 0.273 55.185 54.840 0.119 0.000 0.828 110 L CB 1.663 43.787 42.059 0.109 0.000 1.227 110 L HN 0.453 nan 8.230 nan 0.000 0.415 111 T N 3.335 117.924 114.554 0.058 0.000 2.779 111 T HA 0.563 4.904 4.350 -0.014 0.000 0.280 111 T C -0.171 174.560 174.700 0.052 0.000 0.987 111 T CA -0.407 61.717 62.100 0.040 0.000 0.966 111 T CB 1.140 70.027 68.868 0.031 0.000 0.933 111 T HN 0.662 nan 8.240 nan 0.000 0.442 112 S N 1.647 117.367 115.700 0.033 0.000 2.541 112 S HA 0.598 5.060 4.470 -0.014 0.000 0.283 112 S C 0.827 175.447 174.600 0.033 0.000 1.196 112 S CA -0.915 57.312 58.200 0.045 0.000 1.062 112 S CB 1.306 64.517 63.200 0.019 0.000 1.009 112 S HN 0.908 nan 8.310 nan 0.000 0.502 113 G N 2.336 111.168 108.800 0.054 0.000 2.334 113 G HA2 0.407 4.358 3.960 -0.014 0.000 0.261 113 G HA3 0.407 4.358 3.960 -0.014 0.000 0.261 113 G C 0.220 175.115 174.900 -0.010 0.000 1.257 113 G CA -0.228 44.882 45.100 0.016 0.000 0.935 113 G HN 0.687 nan 8.290 nan 0.000 0.480 114 T N -0.423 114.118 114.554 -0.022 0.000 2.942 114 T HA 0.730 5.071 4.350 -0.014 0.000 0.289 114 T C 0.728 175.416 174.700 -0.019 0.000 1.044 114 T CA -0.183 61.899 62.100 -0.031 0.000 1.023 114 T CB 1.554 70.391 68.868 -0.051 0.000 1.123 114 T HN 0.693 nan 8.240 nan 0.000 0.512 115 T N -0.352 114.194 114.554 -0.013 0.000 2.726 115 T HA 0.282 4.624 4.350 -0.014 0.000 0.294 115 T C 1.084 175.795 174.700 0.019 0.000 1.013 115 T CA -0.309 61.792 62.100 0.003 0.000 0.996 115 T CB 0.281 69.155 68.868 0.010 0.000 1.016 115 T HN 0.698 nan 8.240 nan 0.000 0.529 116 E N 0.626 120.844 120.200 0.029 0.000 2.051 116 E HA -0.010 4.331 4.350 -0.014 0.000 0.192 116 E C 2.417 179.065 176.600 0.079 0.000 0.991 116 E CA 1.467 57.895 56.400 0.046 0.000 0.799 116 E CB -0.695 29.027 29.700 0.038 0.000 0.748 116 E HN 0.781 nan 8.360 nan 0.000 0.449 117 A N 0.656 123.525 122.820 0.081 0.000 2.070 117 A HA -0.130 4.182 4.320 -0.014 0.000 0.220 117 A C 1.475 179.183 177.584 0.207 0.000 1.159 117 A CA 1.296 53.409 52.037 0.126 0.000 0.656 117 A CB -0.184 18.873 19.000 0.096 0.000 0.800 117 A HN 0.115 nan 8.150 nan 0.000 0.453 118 N N -0.622 118.148 118.700 0.116 0.000 2.236 118 N HA 0.233 4.964 4.740 -0.014 0.000 0.196 118 N C 1.383 176.836 175.510 -0.095 0.000 1.114 118 N CA 0.743 53.806 53.050 0.021 0.000 0.859 118 N CB 0.058 38.514 38.487 -0.052 0.000 0.982 118 N HN 0.393 nan 8.380 nan 0.000 0.493 119 A N 0.975 123.821 122.820 0.045 0.000 2.070 119 A HA -0.123 4.188 4.320 -0.014 0.000 0.220 119 A C 1.822 179.408 177.584 0.004 0.000 1.159 119 A CA 0.814 52.858 52.037 0.012 0.000 0.656 119 A CB -0.871 18.164 19.000 0.059 0.000 0.800 119 A HN 0.623 nan 8.150 nan 0.000 0.453 120 W N 1.048 122.352 121.300 0.006 0.000 2.465 120 W HA -0.042 4.608 4.660 -0.017 0.000 0.268 120 W C 0.848 177.370 176.519 0.005 0.000 1.242 120 W CA 1.161 58.508 57.345 0.004 0.000 1.248 120 W CB -0.447 29.014 29.460 0.002 0.000 1.118 120 W HN 0.485 nan 8.180 nan 0.000 0.587 121 K N 1.601 121.437 120.400 -0.939 0.000 2.699 121 K HA 0.242 4.553 4.320 -0.014 0.000 0.210 121 K C 1.031 177.373 176.600 -0.429 0.000 1.076 121 K CA 0.539 56.291 56.287 -0.892 0.000 1.109 121 K CB -0.104 31.468 32.500 -1.546 0.000 0.862 121 K HN -0.022 nan 8.250 nan 0.000 0.470 122 S N -0.505 115.048 115.700 -0.245 0.000 2.528 122 S HA 0.031 4.492 4.470 -0.014 0.000 0.219 122 S C 0.345 174.901 174.600 -0.074 0.000 0.985 122 S CA -0.095 58.023 58.200 -0.137 0.000 0.914 122 S CB 0.005 63.157 63.200 -0.079 0.000 0.776 122 S HN 0.221 nan 8.310 nan 0.000 0.526 123 T N 2.461 116.978 114.554 -0.062 0.000 2.841 123 T HA 0.584 4.925 4.350 -0.014 0.000 0.285 123 T C -0.671 174.024 174.700 -0.009 0.000 0.991 123 T CA -0.612 61.479 62.100 -0.014 0.000 0.966 123 T CB 1.557 70.422 68.868 -0.004 0.000 0.962 123 T HN 0.178 nan 8.240 nan 0.000 0.438 124 L N 2.684 123.932 121.223 0.041 0.000 2.360 124 L HA 0.830 5.161 4.340 -0.014 0.000 0.271 124 L C -0.176 176.693 176.870 -0.001 0.000 1.057 124 L CA -0.994 53.882 54.840 0.059 0.000 0.803 124 L CB 1.506 43.678 42.059 0.189 0.000 1.207 124 L HN 0.330 nan 8.230 nan 0.000 0.445 125 V N 1.080 120.859 119.914 -0.224 0.000 2.789 125 V HA 0.977 5.089 4.120 -0.014 0.000 0.311 125 V C -0.269 175.244 176.094 -0.970 0.000 1.073 125 V CA 0.146 62.143 62.300 -0.505 0.000 0.921 125 V CB 1.850 33.503 31.823 -0.284 0.000 1.009 125 V HN 0.872 nan 8.190 nan 0.000 0.426 126 G N 3.811 111.626 108.800 -1.643 0.000 2.619 126 G HA2 0.670 4.622 3.960 -0.014 0.000 0.305 126 G HA3 0.670 4.622 3.960 -0.014 0.000 0.305 126 G C -1.642 172.544 174.900 -1.189 0.000 1.330 126 G CA -0.202 43.953 45.100 -1.575 0.000 0.789 126 G HN 1.569 nan 8.290 nan 0.000 0.487 127 H N -1.401 117.309 119.070 -0.601 0.000 2.771 127 H HA 0.788 5.339 4.556 -0.008 0.000 0.361 127 H C -1.940 173.515 175.328 0.212 0.000 1.108 127 H CA -0.921 55.038 56.048 -0.149 0.000 1.201 127 H CB 2.582 32.280 29.762 -0.106 0.000 1.681 127 H HN 0.287 nan 8.280 nan 0.000 0.534 128 D N 1.947 122.576 120.400 0.382 0.000 2.619 128 D HA 0.371 5.002 4.640 -0.014 0.000 0.241 128 D C -0.644 175.703 176.300 0.078 0.000 1.087 128 D CA -0.511 53.609 54.000 0.199 0.000 0.851 128 D CB 2.378 43.319 40.800 0.235 0.000 1.474 128 D HN 0.665 nan 8.370 nan 0.000 0.478 129 T N 1.842 116.357 114.554 -0.066 0.000 2.779 129 T HA 0.499 4.840 4.350 -0.014 0.000 0.280 129 T C -0.431 174.195 174.700 -0.124 0.000 0.987 129 T CA -0.468 61.640 62.100 0.013 0.000 0.966 129 T CB 0.272 69.190 68.868 0.083 0.000 0.933 129 T HN 0.056 nan 8.240 nan 0.000 0.442 130 F N 1.637 121.673 119.950 0.144 0.000 2.450 130 F HA 0.623 5.141 4.527 -0.016 0.000 0.332 130 F C 1.004 177.060 175.800 0.426 0.000 1.093 130 F CA -0.693 57.454 58.000 0.245 0.000 1.003 130 F CB 1.836 40.907 39.000 0.119 0.000 1.151 130 F HN 0.396 nan 8.300 nan 0.000 0.474 131 T N 1.218 116.169 114.554 0.661 0.000 2.916 131 T HA 0.282 4.624 4.350 -0.014 0.000 0.292 131 T C 0.634 175.588 174.700 0.423 0.000 1.064 131 T CA -0.999 61.428 62.100 0.546 0.000 1.011 131 T CB 2.086 71.138 68.868 0.308 0.000 1.152 131 T HN 0.490 nan 8.240 nan 0.000 0.510 132 K N 0.435 120.858 120.400 0.038 0.000 2.525 132 K HA 0.186 4.498 4.320 -0.014 0.000 0.192 132 K C 0.003 176.677 176.600 0.123 0.000 1.029 132 K CA 0.384 56.564 56.287 -0.179 0.000 1.029 132 K CB 0.167 32.413 32.500 -0.424 0.000 0.814 132 K HN 0.301 nan 8.250 nan 0.000 0.503 133 V N 1.625 121.645 119.914 0.178 0.000 2.384 133 V HA 0.209 4.320 4.120 -0.014 0.000 0.287 133 V C -0.211 175.888 176.094 0.008 0.000 1.020 133 V CA -1.272 61.079 62.300 0.085 0.000 0.850 133 V CB 1.428 33.273 31.823 0.036 0.000 0.987 133 V HN 0.019 nan 8.190 nan 0.000 0.436 134 K N 6.312 126.498 120.400 -0.357 0.000 2.412 134 K HA 0.344 4.656 4.320 -0.014 0.000 0.281 134 K C -1.715 174.746 176.600 -0.231 0.000 1.027 134 K CA -0.855 55.060 56.287 -0.620 0.000 0.989 134 K CB 0.663 32.543 32.500 -1.033 0.000 0.935 134 K HN 0.676 nan 8.250 nan 0.000 0.475 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 135 P CB 0.000 31.704 31.700 0.007 0.000 0.726