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 2g9t_1_P DATA FIRST_RESID 9 DATA SEQUENCE ANSTVLSFCA FAVDPAKAYK DYLASGGQPI TNCVKMLCTH TGTGQAITVT DATA SEQUENCE PEANMDQESF GGASCCLYCR CHIDHPNXXX FCDLKGKYVQ IPTTCANDPV DATA SEQUENCE GFTLRNTVCT VCGMWKGYGC S 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.609 177.584 0.042 0.000 1.274 9 A CA 0.000 52.066 52.037 0.049 0.000 0.836 9 A CB 0.000 19.023 19.000 0.039 0.000 0.831 10 N N 1.181 119.894 118.700 0.022 0.000 2.223 10 N HA -0.069 4.671 4.740 0.000 0.000 0.185 10 N C 1.748 177.247 175.510 -0.018 0.000 1.016 10 N CA 1.687 54.731 53.050 -0.010 0.000 0.863 10 N CB -0.368 38.106 38.487 -0.021 0.000 0.983 10 N HN 0.443 nan 8.380 nan 0.000 0.429 11 S N 0.249 115.954 115.700 0.009 0.000 2.368 11 S HA -0.087 4.383 4.470 0.000 0.000 0.225 11 S C 2.005 176.627 174.600 0.036 0.000 1.030 11 S CA 1.368 59.582 58.200 0.023 0.000 0.999 11 S CB -0.362 62.861 63.200 0.038 0.000 0.844 11 S HN 0.426 nan 8.310 nan 0.000 0.459 12 T N 2.022 116.600 114.554 0.040 0.000 2.737 12 T HA -0.051 4.299 4.350 0.000 0.000 0.265 12 T C 1.973 176.703 174.700 0.049 0.000 1.038 12 T CA 1.352 63.488 62.100 0.059 0.000 1.144 12 T CB -0.412 68.494 68.868 0.062 0.000 0.866 12 T HN 0.224 nan 8.240 nan 0.000 0.434 13 V N 1.611 121.504 119.914 -0.034 0.000 2.358 13 V HA -0.096 4.024 4.120 0.000 0.000 0.246 13 V C 2.502 178.534 176.094 -0.102 0.000 1.047 13 V CA 1.417 63.608 62.300 -0.180 0.000 1.035 13 V CB -0.817 30.765 31.823 -0.402 0.000 0.658 13 V HN 0.407 nan 8.190 nan 0.000 0.452 14 L N 0.111 121.271 121.223 -0.105 0.000 2.083 14 L HA -0.161 4.179 4.340 0.000 0.000 0.209 14 L C 2.743 179.569 176.870 -0.072 0.000 1.083 14 L CA 1.810 56.567 54.840 -0.139 0.000 0.752 14 L CB -0.648 41.329 42.059 -0.137 0.000 0.899 14 L HN 0.393 nan 8.230 nan 0.000 0.433 15 S N -0.261 115.468 115.700 0.048 0.000 2.368 15 S HA -0.216 4.254 4.470 0.000 0.000 0.225 15 S C 1.993 176.761 174.600 0.280 0.000 1.030 15 S CA 1.094 59.405 58.200 0.185 0.000 0.999 15 S CB -0.338 63.012 63.200 0.250 0.000 0.844 15 S HN 0.412 nan 8.310 nan 0.000 0.459 16 F N 2.053 122.043 119.950 0.066 0.000 2.095 16 F HA -0.104 4.423 4.527 0.000 0.000 0.298 16 F C 2.400 178.225 175.800 0.043 0.000 1.104 16 F CA 1.299 59.344 58.000 0.076 0.000 1.232 16 F CB -1.186 37.830 39.000 0.026 0.000 0.987 16 F HN 0.327 nan 8.300 nan 0.000 0.475 17 C N 0.622 119.748 119.300 -0.291 0.000 2.457 17 C HA 0.048 4.508 4.460 0.000 0.000 0.278 17 C C 3.172 177.952 174.990 -0.350 0.000 1.309 17 C CA 0.910 59.670 59.018 -0.430 0.000 1.735 17 C CB -1.833 25.710 27.740 -0.328 0.000 1.992 17 C HN 0.631 nan 8.230 nan 0.000 0.493 18 A N 0.086 122.694 122.820 -0.352 0.000 1.940 18 A HA -0.130 4.190 4.320 0.000 0.000 0.219 18 A C 1.642 178.867 177.584 -0.598 0.000 1.176 18 A CA 1.585 53.312 52.037 -0.518 0.000 0.631 18 A CB -0.700 17.875 19.000 -0.708 0.000 0.814 18 A HN 0.622 nan 8.150 nan 0.000 0.446 19 F N -0.327 119.576 119.950 -0.079 0.000 2.727 19 F HA 0.441 4.968 4.527 0.000 0.000 0.302 19 F C 1.413 177.170 175.800 -0.072 0.000 1.097 19 F CA -0.066 57.906 58.000 -0.046 0.000 1.330 19 F CB 0.006 39.005 39.000 -0.001 0.000 1.084 19 F HN 0.182 nan 8.300 nan 0.000 0.578 20 A N 0.626 123.410 122.820 -0.061 0.000 2.407 20 A HA 0.329 4.649 4.320 0.000 0.000 0.248 20 A C 1.525 179.080 177.584 -0.049 0.000 1.082 20 A CA 0.053 52.027 52.037 -0.105 0.000 0.785 20 A CB 0.397 19.208 19.000 -0.315 0.000 1.020 20 A HN 0.269 nan 8.150 nan 0.000 0.489 21 V N -1.287 118.619 119.914 -0.013 0.000 2.913 21 V HA 0.035 4.155 4.120 0.000 0.000 0.260 21 V C 0.418 176.507 176.094 -0.008 0.000 1.098 21 V CA 1.978 64.279 62.300 0.002 0.000 1.121 21 V CB -0.525 31.307 31.823 0.016 0.000 0.714 21 V HN 0.751 nan 8.190 nan 0.000 0.487 22 D N -0.087 120.295 120.400 -0.029 0.000 2.363 22 D HA 0.363 5.003 4.640 0.000 0.000 0.258 22 D C -2.101 174.166 176.300 -0.056 0.000 1.259 22 D CA -1.932 52.059 54.000 -0.015 0.000 0.921 22 D CB 1.936 42.736 40.800 0.000 0.000 1.201 22 D HN 0.074 nan 8.370 nan 0.000 0.524 23 P HA -0.137 nan 4.420 nan 0.000 0.216 23 P C 1.204 178.433 177.300 -0.119 0.000 1.153 23 P CA 1.535 64.547 63.100 -0.147 0.000 0.858 23 P CB 0.353 31.964 31.700 -0.149 0.000 0.789 24 A N -0.177 122.619 122.820 -0.039 0.000 1.877 24 A HA -0.247 4.073 4.320 0.000 0.000 0.216 24 A C 2.301 179.911 177.584 0.043 0.000 1.186 24 A CA 2.017 54.056 52.037 0.003 0.000 0.620 24 A CB -1.237 17.802 19.000 0.065 0.000 0.822 24 A HN 0.131 nan 8.150 nan 0.000 0.443 25 K N -0.444 119.970 120.400 0.024 0.000 2.097 25 K HA -0.057 4.263 4.320 0.000 0.000 0.205 25 K C 2.164 178.786 176.600 0.035 0.000 1.050 25 K CA 1.106 57.411 56.287 0.029 0.000 0.938 25 K CB -0.312 32.201 32.500 0.021 0.000 0.718 25 K HN 0.375 nan 8.250 nan 0.000 0.442 26 A N 0.460 123.261 122.820 -0.033 0.000 1.877 26 A HA -0.214 4.106 4.320 0.000 0.000 0.216 26 A C 2.065 179.723 177.584 0.123 0.000 1.186 26 A CA 1.486 53.471 52.037 -0.088 0.000 0.620 26 A CB -0.957 17.713 19.000 -0.550 0.000 0.822 26 A HN 0.550 nan 8.150 nan 0.000 0.443 27 Y N 0.758 121.021 120.300 -0.061 0.000 2.181 27 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 27 Y C 2.356 178.333 175.900 0.129 0.000 1.146 27 Y CA 2.113 60.225 58.100 0.020 0.000 1.164 27 Y CB -0.380 38.027 38.460 -0.087 0.000 0.982 27 Y HN 0.386 nan 8.280 nan 0.000 0.515 28 K N -0.044 120.386 120.400 0.049 0.000 2.009 28 K HA -0.211 4.109 4.320 0.000 0.000 0.210 28 K C 1.647 178.240 176.600 -0.013 0.000 1.049 28 K CA 2.137 58.401 56.287 -0.039 0.000 0.929 28 K CB -0.294 32.211 32.500 0.009 0.000 0.714 28 K HN 0.249 nan 8.250 nan 0.000 0.440 29 D N -0.386 120.059 120.400 0.075 0.000 2.144 29 D HA -0.180 4.460 4.640 0.000 0.000 0.199 29 D C 1.695 178.065 176.300 0.117 0.000 0.984 29 D CA 0.970 55.028 54.000 0.097 0.000 0.834 29 D CB -0.364 40.530 40.800 0.157 0.000 0.955 29 D HN 0.365 nan 8.370 nan 0.000 0.465 30 Y N 1.388 121.731 120.300 0.071 0.000 2.145 30 Y HA -0.161 4.389 4.550 0.000 0.000 0.286 30 Y C 2.097 177.947 175.900 -0.083 0.000 1.145 30 Y CA 1.370 59.501 58.100 0.051 0.000 1.148 30 Y CB -0.354 38.211 38.460 0.176 0.000 0.981 30 Y HN -0.099 nan 8.280 nan 0.000 0.507 31 L N -0.080 121.048 121.223 -0.158 0.000 2.056 31 L HA -0.150 4.190 4.340 0.000 0.000 0.207 31 L C 2.849 179.590 176.870 -0.216 0.000 1.078 31 L CA 1.033 55.702 54.840 -0.285 0.000 0.749 31 L CB -1.038 40.837 42.059 -0.307 0.000 0.901 31 L HN 0.337 nan 8.230 nan 0.000 0.433 32 A N -0.716 122.021 122.820 -0.138 0.000 1.986 32 A HA -0.190 4.130 4.320 0.000 0.000 0.220 32 A C 2.232 179.750 177.584 -0.109 0.000 1.171 32 A CA 2.062 54.041 52.037 -0.097 0.000 0.640 32 A CB -0.495 18.474 19.000 -0.053 0.000 0.811 32 A HN 0.389 nan 8.150 nan 0.000 0.451 33 S N -1.404 114.210 115.700 -0.143 0.000 2.660 33 S HA 0.396 4.866 4.470 0.000 0.000 0.227 33 S C 1.190 175.671 174.600 -0.199 0.000 0.948 33 S CA 0.646 58.758 58.200 -0.145 0.000 0.948 33 S CB -0.106 63.017 63.200 -0.129 0.000 0.779 33 S HN 1.612 nan 8.310 nan 0.000 0.487 34 G N 1.249 109.914 108.800 -0.226 0.000 2.132 34 G HA2 -0.172 3.788 3.960 0.000 0.000 0.234 34 G HA3 -0.172 3.788 3.960 0.000 0.000 0.234 34 G C 0.302 175.004 174.900 -0.331 0.000 0.989 34 G CA -0.338 44.628 45.100 -0.222 0.000 0.676 34 G HN 0.788 nan 8.290 nan 0.000 0.522 35 G N -0.771 107.647 108.800 -0.637 0.000 2.527 35 G HA2 0.504 4.464 3.960 0.000 0.000 0.248 35 G HA3 0.504 4.464 3.960 0.000 0.000 0.248 35 G C 0.138 174.802 174.900 -0.393 0.000 1.231 35 G CA 0.432 44.940 45.100 -0.986 0.000 0.838 35 G HN 0.658 nan 8.290 nan 0.000 0.570 36 Q N 1.201 120.984 119.800 -0.029 0.000 2.293 36 Q HA 0.279 4.619 4.340 0.000 0.000 0.251 36 Q C -2.174 173.994 176.000 0.281 0.000 0.930 36 Q CA -1.418 54.450 55.803 0.108 0.000 0.893 36 Q CB 0.945 29.743 28.738 0.101 0.000 1.215 36 Q HN 0.213 nan 8.270 nan 0.000 0.425 37 P HA -0.035 nan 4.420 nan 0.000 0.268 37 P C -0.748 176.683 177.300 0.219 0.000 1.208 37 P CA 0.315 63.565 63.100 0.252 0.000 0.777 37 P CB 0.411 32.193 31.700 0.137 0.000 0.875 38 I N 1.371 122.071 120.570 0.217 0.000 2.648 38 I HA 0.031 4.201 4.170 0.000 0.000 0.284 38 I C 1.487 177.609 176.117 0.008 0.000 1.153 38 I CA 0.556 61.881 61.300 0.041 0.000 1.426 38 I CB 0.276 38.197 38.000 -0.132 0.000 1.381 38 I HN 0.460 nan 8.210 nan 0.000 0.571 39 T N 1.413 115.972 114.554 0.007 0.000 2.864 39 T HA 0.355 4.705 4.350 0.000 0.000 0.276 39 T C 0.584 175.282 174.700 -0.004 0.000 1.006 39 T CA -0.661 61.445 62.100 0.010 0.000 0.970 39 T CB 0.959 69.846 68.868 0.032 0.000 1.420 39 T HN 0.622 nan 8.240 nan 0.000 0.601 40 N N -1.043 117.672 118.700 0.025 0.000 2.776 40 N HA -0.142 4.598 4.740 0.000 0.000 0.250 40 N C -0.507 175.026 175.510 0.038 0.000 1.112 40 N CA 0.407 53.476 53.050 0.032 0.000 0.733 40 N CB -2.392 36.103 38.487 0.014 0.000 1.097 40 N HN 0.736 nan 8.380 nan 0.000 0.558 41 C N 0.659 119.990 119.300 0.053 0.000 2.601 41 C HA 0.484 4.944 4.460 0.000 0.000 0.409 41 C C 1.535 176.674 174.990 0.247 0.000 1.293 41 C CA -1.123 57.944 59.018 0.081 0.000 2.101 41 C CB 0.584 28.267 27.740 -0.094 0.000 2.639 41 C HN 0.251 nan 8.230 nan 0.000 0.592 42 V N 1.706 121.761 119.914 0.234 0.000 2.498 42 V HA 0.458 4.578 4.120 0.000 0.000 0.279 42 V C -0.200 176.018 176.094 0.206 0.000 1.048 42 V CA -0.396 62.017 62.300 0.188 0.000 0.967 42 V CB 0.533 32.421 31.823 0.108 0.000 0.988 42 V HN 0.853 nan 8.190 nan 0.000 0.473 43 K N 4.928 125.341 120.400 0.023 0.000 2.159 43 K HA 0.586 4.906 4.320 0.000 0.000 0.266 43 K C -0.476 176.036 176.600 -0.147 0.000 0.975 43 K CA -0.891 55.236 56.287 -0.266 0.000 0.865 43 K CB 1.316 33.611 32.500 -0.342 0.000 1.087 43 K HN 0.706 nan 8.250 nan 0.000 0.446 44 M N 3.390 122.883 119.600 -0.177 0.000 2.274 44 M HA 0.214 4.694 4.480 0.000 0.000 0.344 44 M C -0.383 175.845 176.300 -0.121 0.000 1.161 44 M CA -1.107 54.128 55.300 -0.108 0.000 1.126 44 M CB 0.392 32.925 32.600 -0.111 0.000 1.522 44 M HN 0.358 nan 8.290 nan 0.000 0.461 45 L N 4.902 126.072 121.223 -0.088 0.000 2.255 45 L HA 0.509 4.849 4.340 0.000 0.000 0.289 45 L C -0.602 176.212 176.870 -0.093 0.000 1.046 45 L CA -0.310 54.493 54.840 -0.062 0.000 0.816 45 L CB -0.139 41.896 42.059 -0.039 0.000 1.197 45 L HN 0.952 nan 8.230 nan 0.000 0.427 46 C N 1.189 120.424 119.300 -0.109 0.000 3.154 46 C HA 0.675 5.135 4.460 0.000 0.000 0.312 46 C C 1.708 176.645 174.990 -0.089 0.000 1.349 46 C CA 0.063 58.978 59.018 -0.171 0.000 1.518 46 C CB 1.248 28.800 27.740 -0.313 0.000 1.934 46 C HN 0.848 nan 8.230 nan 0.000 0.462 47 T N -2.859 111.641 114.554 -0.089 0.000 3.055 47 T HA 0.014 4.364 4.350 0.000 0.000 0.265 47 T C 0.784 175.537 174.700 0.089 0.000 1.111 47 T CA 1.608 63.712 62.100 0.008 0.000 1.118 47 T CB -0.706 68.151 68.868 -0.018 0.000 0.909 47 T HN 1.006 nan 8.240 nan 0.000 0.501 48 H N 0.992 120.039 119.070 -0.040 0.000 2.862 48 H HA -0.126 4.430 4.556 0.000 0.000 0.290 48 H C 0.458 175.775 175.328 -0.018 0.000 1.211 48 H CA 1.255 57.285 56.048 -0.029 0.000 1.140 48 H CB -2.257 27.489 29.762 -0.028 0.000 1.341 48 H HN 0.755 nan 8.280 nan 0.000 0.392 49 T N -2.858 111.705 114.554 0.016 0.000 3.200 49 T HA 0.403 4.753 4.350 0.000 0.000 0.284 49 T C 1.263 175.956 174.700 -0.011 0.000 1.009 49 T CA 0.175 62.283 62.100 0.013 0.000 0.907 49 T CB 0.957 69.828 68.868 0.005 0.000 1.120 49 T HN 0.495 nan 8.240 nan 0.000 0.534 50 G N 1.654 110.434 108.800 -0.034 0.000 2.683 50 G HA2 0.324 4.284 3.960 0.000 0.000 0.260 50 G HA3 0.324 4.284 3.960 0.000 0.000 0.260 50 G C 1.240 176.134 174.900 -0.010 0.000 1.238 50 G CA 0.224 45.302 45.100 -0.038 0.000 0.934 50 G HN 0.357 nan 8.290 nan 0.000 0.534 51 T N -3.542 111.007 114.554 -0.009 0.000 2.915 51 T HA 0.216 4.566 4.350 0.000 0.000 0.269 51 T C 1.949 176.658 174.700 0.016 0.000 1.071 51 T CA 1.307 63.408 62.100 0.002 0.000 1.132 51 T CB -0.197 68.669 68.868 -0.003 0.000 0.878 51 T HN 2.189 nan 8.240 nan 0.000 0.479 52 G N 0.764 109.576 108.800 0.020 0.000 2.175 52 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 52 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 52 G C -0.078 174.850 174.900 0.045 0.000 0.982 52 G CA 0.087 45.216 45.100 0.048 0.000 0.641 52 G HN 0.700 nan 8.290 nan 0.000 0.527 53 Q N -0.455 119.350 119.800 0.007 0.000 2.492 53 Q HA 0.588 4.928 4.340 0.000 0.000 0.238 53 Q C 1.803 177.761 176.000 -0.071 0.000 1.045 53 Q CA 0.120 55.897 55.803 -0.043 0.000 0.934 53 Q CB 0.807 29.513 28.738 -0.054 0.000 1.276 53 Q HN 0.537 nan 8.270 nan 0.000 0.521 54 A N 2.133 124.797 122.820 -0.260 0.000 1.872 54 A HA 0.010 4.330 4.320 0.000 0.000 0.214 54 A C 0.798 178.299 177.584 -0.138 0.000 1.187 54 A CA 1.051 52.835 52.037 -0.422 0.000 0.614 54 A CB 0.173 18.267 19.000 -1.510 0.000 0.826 54 A HN 0.643 nan 8.150 nan 0.000 0.442 55 I N 0.907 121.388 120.570 -0.148 0.000 2.468 55 I HA 0.323 4.493 4.170 0.000 0.000 0.284 55 I C -0.529 175.587 176.117 -0.002 0.000 1.038 55 I CA -0.364 60.920 61.300 -0.027 0.000 1.083 55 I CB 2.127 40.091 38.000 -0.059 0.000 1.223 55 I HN 0.257 nan 8.210 nan 0.000 0.443 56 T N 1.203 115.799 114.554 0.070 0.000 2.901 56 T HA 0.371 4.721 4.350 0.000 0.000 0.293 56 T C 0.854 175.650 174.700 0.160 0.000 1.084 56 T CA -0.688 61.462 62.100 0.083 0.000 1.008 56 T CB 2.025 70.936 68.868 0.071 0.000 1.170 56 T HN 0.289 nan 8.240 nan 0.000 0.509 57 V N -1.518 118.473 119.914 0.127 0.000 3.217 57 V HA 0.272 4.392 4.120 0.000 0.000 0.264 57 V C 0.856 177.112 176.094 0.270 0.000 1.135 57 V CA 1.026 63.425 62.300 0.165 0.000 1.142 57 V CB -1.808 30.064 31.823 0.081 0.000 0.754 57 V HN 1.260 nan 8.190 nan 0.000 0.484 58 T N -3.997 110.654 114.554 0.161 0.000 2.843 58 T HA 0.609 4.959 4.350 0.000 0.000 0.302 58 T C -3.415 171.124 174.700 -0.268 0.000 1.232 58 T CA -2.054 59.956 62.100 -0.151 0.000 1.009 58 T CB 1.884 70.674 68.868 -0.130 0.000 1.254 58 T HN 0.015 nan 8.240 nan 0.000 0.504 59 P HA 0.292 nan 4.420 nan 0.000 0.265 59 P C -0.036 177.157 177.300 -0.179 0.000 1.193 59 P CA 0.088 62.983 63.100 -0.341 0.000 0.765 59 P CB 0.302 31.754 31.700 -0.413 0.000 0.823 60 E N 1.043 121.186 120.200 -0.096 0.000 2.921 60 E HA 0.202 4.552 4.350 0.000 0.000 0.203 60 E C 0.016 176.578 176.600 -0.064 0.000 0.975 60 E CA -0.387 55.970 56.400 -0.071 0.000 1.225 60 E CB 0.582 30.268 29.700 -0.024 0.000 1.048 60 E HN 0.411 nan 8.360 nan 0.000 0.477 61 A N 2.084 124.830 122.820 -0.123 0.000 2.531 61 A HA 0.207 4.527 4.320 0.000 0.000 0.236 61 A C 0.706 178.256 177.584 -0.058 0.000 1.062 61 A CA -0.091 51.886 52.037 -0.099 0.000 0.760 61 A CB 0.043 18.905 19.000 -0.230 0.000 0.995 61 A HN 0.277 nan 8.150 nan 0.000 0.501 62 N N 1.408 120.140 118.700 0.053 0.000 2.681 62 N HA 0.310 5.050 4.740 0.000 0.000 0.311 62 N C 0.658 176.277 175.510 0.182 0.000 1.303 62 N CA -0.669 52.434 53.050 0.088 0.000 0.926 62 N CB -0.009 38.522 38.487 0.073 0.000 1.136 62 N HN 0.372 nan 8.380 nan 0.000 0.592 63 M N -0.386 119.293 119.600 0.131 0.000 2.460 63 M HA -0.003 4.477 4.480 0.000 0.000 0.263 63 M C -0.223 176.118 176.300 0.069 0.000 1.071 63 M CA 1.055 56.412 55.300 0.095 0.000 1.096 63 M CB -0.907 31.719 32.600 0.043 0.000 1.408 63 M HN 0.511 nan 8.290 nan 0.000 0.463 64 D N 0.216 120.669 120.400 0.089 0.000 2.363 64 D HA 0.154 4.794 4.640 0.000 0.000 0.214 64 D C 0.278 176.621 176.300 0.071 0.000 1.093 64 D CA 0.240 54.283 54.000 0.071 0.000 0.837 64 D CB 0.617 41.468 40.800 0.084 0.000 0.948 64 D HN 0.429 nan 8.370 nan 0.000 0.507 65 Q N -0.084 119.782 119.800 0.110 0.000 2.544 65 Q HA 0.443 4.783 4.340 0.000 0.000 0.291 65 Q C -0.702 175.386 176.000 0.145 0.000 1.068 65 Q CA -0.922 54.935 55.803 0.091 0.000 0.785 65 Q CB 2.131 30.924 28.738 0.091 0.000 1.481 65 Q HN -0.210 nan 8.270 nan 0.000 0.430 66 E N 0.523 120.773 120.200 0.083 0.000 2.212 66 E HA 0.500 4.850 4.350 0.000 0.000 0.268 66 E C -1.180 175.386 176.600 -0.056 0.000 0.902 66 E CA -0.531 55.870 56.400 0.003 0.000 0.779 66 E CB 2.229 31.885 29.700 -0.073 0.000 1.172 66 E HN 0.395 nan 8.360 nan 0.000 0.409 67 S N 1.825 117.410 115.700 -0.192 0.000 2.489 67 S HA 0.657 5.127 4.470 0.000 0.000 0.291 67 S C -0.728 173.746 174.600 -0.210 0.000 1.151 67 S CA -0.507 57.648 58.200 -0.075 0.000 1.082 67 S CB 0.333 63.481 63.200 -0.085 0.000 1.019 67 S HN 0.264 nan 8.310 nan 0.000 0.492 68 F N 0.453 120.463 119.950 0.101 0.000 2.611 68 F HA 0.603 5.130 4.527 0.000 0.000 0.324 68 F C 0.962 176.834 175.800 0.121 0.000 1.061 68 F CA -0.869 57.185 58.000 0.091 0.000 0.954 68 F CB 1.204 40.230 39.000 0.043 0.000 1.301 68 F HN 0.625 nan 8.300 nan 0.000 0.482 69 G N 0.377 109.346 108.800 0.282 0.000 2.378 69 G HA2 0.381 4.341 3.960 0.000 0.000 0.255 69 G HA3 0.381 4.341 3.960 0.000 0.000 0.255 69 G C 0.864 175.779 174.900 0.024 0.000 1.270 69 G CA -0.015 45.129 45.100 0.072 0.000 0.876 69 G HN 0.951 nan 8.290 nan 0.000 0.521 70 G N 2.290 111.031 108.800 -0.098 0.000 2.491 70 G HA2 -0.092 3.868 3.960 0.000 0.000 0.218 70 G HA3 -0.092 3.868 3.960 0.000 0.000 0.218 70 G C 2.034 176.908 174.900 -0.044 0.000 1.180 70 G CA 1.636 46.707 45.100 -0.047 0.000 0.774 70 G HN 0.976 nan 8.290 nan 0.000 0.562 71 A N 0.946 123.722 122.820 -0.074 0.000 1.940 71 A HA -0.044 4.276 4.320 0.000 0.000 0.219 71 A C 2.685 180.230 177.584 -0.066 0.000 1.176 71 A CA 2.436 54.434 52.037 -0.064 0.000 0.631 71 A CB -0.607 18.350 19.000 -0.072 0.000 0.814 71 A HN 0.446 nan 8.150 nan 0.000 0.446 72 S N -0.890 114.784 115.700 -0.043 0.000 2.419 72 S HA -0.164 4.306 4.470 0.000 0.000 0.233 72 S C 1.558 176.103 174.600 -0.092 0.000 1.016 72 S CA 1.330 59.503 58.200 -0.045 0.000 0.974 72 S CB -0.707 62.506 63.200 0.023 0.000 0.786 72 S HN 0.680 nan 8.310 nan 0.000 0.492 73 C N 0.837 120.085 119.300 -0.087 0.000 2.697 73 C HA 0.393 4.853 4.460 0.000 0.000 0.267 73 C C 1.334 176.249 174.990 -0.125 0.000 1.278 73 C CA -1.402 57.532 59.018 -0.139 0.000 1.708 73 C CB -1.545 26.123 27.740 -0.120 0.000 1.860 73 C HN 0.664 nan 8.230 nan 0.000 0.589 74 C N 1.795 121.032 119.300 -0.105 0.000 2.325 74 C HA 0.410 4.870 4.460 0.000 0.000 0.347 74 C C 1.766 176.611 174.990 -0.243 0.000 1.263 74 C CA -0.555 58.406 59.018 -0.095 0.000 1.806 74 C CB -1.050 26.706 27.740 0.026 0.000 2.405 74 C HN 0.632 nan 8.230 nan 0.000 0.537 75 L N 6.035 127.017 121.223 -0.402 0.000 2.079 75 L HA -0.062 4.278 4.340 0.000 0.000 0.210 75 L C 1.644 178.095 176.870 -0.698 0.000 1.081 75 L CA 2.248 56.704 54.840 -0.640 0.000 0.752 75 L CB -0.806 40.748 42.059 -0.843 0.000 0.896 75 L HN 0.890 nan 8.230 nan 0.000 0.433 76 Y N -2.361 117.728 120.300 -0.351 0.000 2.263 76 Y HA -0.162 4.388 4.550 0.000 0.000 0.292 76 Y C 2.690 178.309 175.900 -0.468 0.000 1.130 76 Y CA 1.171 58.952 58.100 -0.532 0.000 1.179 76 Y CB -1.093 36.756 38.460 -1.018 0.000 0.998 76 Y HN 0.206 nan 8.280 nan 0.000 0.532 77 C N -0.043 119.149 119.300 -0.179 0.000 2.446 77 C HA -0.112 4.348 4.460 0.000 0.000 0.277 77 C C 2.722 177.500 174.990 -0.353 0.000 1.275 77 C CA 0.685 59.621 59.018 -0.137 0.000 1.727 77 C CB -0.692 27.022 27.740 -0.043 0.000 2.010 77 C HN 0.450 nan 8.230 nan 0.000 0.486 78 R N 0.051 120.332 120.500 -0.364 0.000 2.115 78 R HA -0.074 4.266 4.340 0.000 0.000 0.230 78 R C 1.862 177.827 176.300 -0.558 0.000 1.111 78 R CA 1.141 56.981 56.100 -0.433 0.000 0.976 78 R CB -1.229 28.868 30.300 -0.339 0.000 0.870 78 R HN 0.516 nan 8.270 nan 0.000 0.445 79 C N -0.536 118.484 119.300 -0.468 0.000 2.618 79 C HA 0.112 4.572 4.460 0.000 0.000 0.264 79 C C 0.367 175.207 174.990 -0.249 0.000 1.334 79 C CA -0.335 58.468 59.018 -0.359 0.000 1.731 79 C CB -1.126 26.406 27.740 -0.346 0.000 1.852 79 C HN 0.566 nan 8.230 nan 0.000 0.566 80 H N -0.153 118.832 119.070 -0.142 0.000 2.936 80 H HA -0.163 4.393 4.556 0.000 0.000 0.276 80 H C 0.072 175.344 175.328 -0.092 0.000 1.216 80 H CA 1.447 57.439 56.048 -0.093 0.000 1.132 80 H CB -2.141 27.576 29.762 -0.075 0.000 1.303 80 H HN 0.646 nan 8.280 nan 0.000 0.370 81 I N -2.779 117.752 120.570 -0.066 0.000 3.023 81 I HA 0.519 4.689 4.170 0.000 0.000 0.312 81 I C 0.483 176.578 176.117 -0.036 0.000 1.056 81 I CA -1.095 60.176 61.300 -0.047 0.000 1.033 81 I CB 1.546 39.489 38.000 -0.095 0.000 1.233 81 I HN -0.313 nan 8.210 nan 0.000 0.462 82 D N 1.548 121.968 120.400 0.034 0.000 2.419 82 D HA 0.117 4.757 4.640 0.000 0.000 0.236 82 D C -0.399 175.880 176.300 -0.035 0.000 1.165 82 D CA 0.661 54.740 54.000 0.132 0.000 0.882 82 D CB 0.359 41.235 40.800 0.127 0.000 1.201 82 D HN 0.505 nan 8.370 nan 0.000 0.443 83 H N 0.738 119.811 119.070 0.005 0.000 2.488 83 H HA 0.254 4.810 4.556 0.000 0.000 0.347 83 H C -1.123 174.028 175.328 -0.295 0.000 1.174 83 H CA -1.134 54.728 56.048 -0.310 0.000 1.307 83 H CB 0.638 30.287 29.762 -0.190 0.000 1.517 83 H HN 0.244 nan 8.280 nan 0.000 0.554 84 P HA 0.080 nan 4.420 nan 0.000 0.193 84 P C -0.524 176.719 177.300 -0.096 0.000 1.119 84 P CA 0.008 62.973 63.100 -0.225 0.000 0.798 84 P CB 0.695 32.227 31.700 -0.280 0.000 0.698 90 C N 2.841 121.972 119.300 -0.283 0.000 2.481 90 C HA 0.411 4.871 4.460 0.000 0.000 0.324 90 C C 0.207 175.106 174.990 -0.152 0.000 1.170 90 C CA -0.179 58.595 59.018 -0.406 0.000 1.361 90 C CB 0.731 27.983 27.740 -0.812 0.000 1.977 90 C HN 0.610 nan 8.230 nan 0.000 0.459 91 D N 3.910 124.282 120.400 -0.048 0.000 2.355 91 D HA -0.032 4.608 4.640 0.000 0.000 0.218 91 D C 1.302 177.591 176.300 -0.018 0.000 1.004 91 D CA 0.497 54.485 54.000 -0.020 0.000 0.880 91 D CB 0.043 40.850 40.800 0.011 0.000 0.911 91 D HN 0.688 nan 8.370 nan 0.000 0.528 92 L N -0.681 120.530 121.223 -0.021 0.000 2.388 92 L HA 0.141 4.481 4.340 0.000 0.000 0.209 92 L C 1.297 178.116 176.870 -0.085 0.000 1.061 92 L CA -0.355 54.474 54.840 -0.020 0.000 0.834 92 L CB -0.235 41.842 42.059 0.029 0.000 1.029 92 L HN -0.163 nan 8.230 nan 0.000 0.473 93 K N 1.234 121.568 120.400 -0.111 0.000 2.491 93 K HA 0.054 4.374 4.320 0.000 0.000 0.279 93 K C 1.070 177.583 176.600 -0.144 0.000 1.026 93 K CA 1.033 57.238 56.287 -0.137 0.000 1.070 93 K CB 0.195 32.587 32.500 -0.180 0.000 0.887 93 K HN 0.312 nan 8.250 nan 0.000 0.481 94 G N 2.841 111.537 108.800 -0.173 0.000 2.184 94 G HA2 -0.293 3.667 3.960 0.000 0.000 0.264 94 G HA3 -0.293 3.667 3.960 0.000 0.000 0.264 94 G C -0.014 174.714 174.900 -0.286 0.000 0.975 94 G CA 0.768 45.756 45.100 -0.188 0.000 0.642 94 G HN 0.602 nan 8.290 nan 0.000 0.536 95 K N -1.479 118.719 120.400 -0.337 0.000 2.296 95 K HA 0.721 5.041 4.320 0.000 0.000 0.243 95 K C -0.958 175.226 176.600 -0.694 0.000 1.082 95 K CA -0.911 55.163 56.287 -0.355 0.000 0.929 95 K CB 1.110 33.548 32.500 -0.103 0.000 1.353 95 K HN 0.083 nan 8.250 nan 0.000 0.536 96 Y N -0.036 120.287 120.300 0.038 0.000 2.425 96 Y HA 0.318 4.868 4.550 0.000 0.000 0.344 96 Y C -0.606 175.351 175.900 0.096 0.000 0.969 96 Y CA -1.098 57.038 58.100 0.061 0.000 1.052 96 Y CB 1.856 40.332 38.460 0.027 0.000 1.215 96 Y HN 0.039 nan 8.280 nan 0.000 0.451 97 V N 2.574 122.647 119.914 0.264 0.000 2.370 97 V HA 0.411 4.531 4.120 0.000 0.000 0.283 97 V C -0.621 175.677 176.094 0.340 0.000 1.023 97 V CA -1.065 61.417 62.300 0.303 0.000 0.857 97 V CB 1.168 33.182 31.823 0.318 0.000 0.985 97 V HN 0.608 nan 8.190 nan 0.000 0.443 98 Q N 3.830 123.829 119.800 0.332 0.000 2.296 98 Q HA 0.643 4.983 4.340 0.000 0.000 0.257 98 Q C -0.849 175.337 176.000 0.311 0.000 0.942 98 Q CA 0.156 56.123 55.803 0.273 0.000 0.939 98 Q CB 1.435 30.295 28.738 0.204 0.000 1.198 98 Q HN 0.715 nan 8.270 nan 0.000 0.429 99 I N 4.916 125.550 120.570 0.105 0.000 2.433 99 I HA 0.372 4.542 4.170 0.000 0.000 0.292 99 I C -2.243 173.666 176.117 -0.347 0.000 1.001 99 I CA -2.498 58.602 61.300 -0.334 0.000 1.119 99 I CB 1.993 39.779 38.000 -0.356 0.000 1.289 99 I HN 0.422 nan 8.210 nan 0.000 0.438 100 P HA 0.011 nan 4.420 nan 0.000 0.262 100 P C 0.685 177.848 177.300 -0.230 0.000 1.182 100 P CA 0.272 63.174 63.100 -0.329 0.000 0.761 100 P CB 0.442 31.870 31.700 -0.453 0.000 0.795 101 T N 1.406 115.914 114.554 -0.076 0.000 2.721 101 T HA -0.209 4.141 4.350 0.000 0.000 0.268 101 T C 1.662 176.339 174.700 -0.038 0.000 1.038 101 T CA 2.431 64.512 62.100 -0.032 0.000 1.145 101 T CB -0.965 67.900 68.868 -0.005 0.000 0.858 101 T HN 0.608 nan 8.240 nan 0.000 0.459 102 T N -1.433 113.101 114.554 -0.035 0.000 3.051 102 T HA -0.037 4.313 4.350 0.000 0.000 0.269 102 T C 1.748 176.429 174.700 -0.031 0.000 1.127 102 T CA 0.784 62.880 62.100 -0.006 0.000 1.107 102 T CB -0.676 68.221 68.868 0.048 0.000 0.898 102 T HN 0.468 nan 8.240 nan 0.000 0.517 103 C N 0.947 120.169 119.300 -0.130 0.000 3.336 103 C HA 0.721 5.181 4.460 0.000 0.000 0.291 103 C C 2.645 177.537 174.990 -0.163 0.000 1.363 103 C CA -0.625 58.306 59.018 -0.145 0.000 1.737 103 C CB -0.922 26.665 27.740 -0.256 0.000 2.274 103 C HN 0.685 nan 8.230 nan 0.000 0.663 104 A N 2.233 124.987 122.820 -0.110 0.000 2.259 104 A HA -0.174 4.146 4.320 0.000 0.000 0.212 104 A C 1.612 179.202 177.584 0.010 0.000 1.178 104 A CA 1.608 53.639 52.037 -0.010 0.000 0.734 104 A CB -0.895 18.188 19.000 0.138 0.000 0.774 104 A HN 0.901 nan 8.150 nan 0.000 0.481 105 N N -1.738 116.955 118.700 -0.011 0.000 2.412 105 N HA 0.036 4.776 4.740 0.000 0.000 0.184 105 N C 0.052 175.555 175.510 -0.012 0.000 1.101 105 N CA 0.668 53.723 53.050 0.007 0.000 0.881 105 N CB 0.180 38.676 38.487 0.016 0.000 0.969 105 N HN 0.175 nan 8.380 nan 0.000 0.459 106 D N -0.520 119.853 120.400 -0.045 0.000 2.846 106 D HA 0.240 4.880 4.640 0.000 0.000 0.279 106 D C -2.207 174.048 176.300 -0.075 0.000 1.222 106 D CA -2.050 51.941 54.000 -0.015 0.000 0.769 106 D CB 1.043 41.874 40.800 0.052 0.000 1.299 106 D HN -0.101 nan 8.370 nan 0.000 0.537 107 P HA -0.105 nan 4.420 nan 0.000 0.217 107 P C 1.672 178.865 177.300 -0.179 0.000 1.150 107 P CA 0.402 63.285 63.100 -0.361 0.000 0.832 107 P CB 0.483 31.654 31.700 -0.882 0.000 0.787 108 V N 0.374 120.186 119.914 -0.169 0.000 2.255 108 V HA -0.209 3.911 4.120 0.000 0.000 0.247 108 V C 2.636 178.706 176.094 -0.040 0.000 1.051 108 V CA 2.639 64.840 62.300 -0.166 0.000 1.018 108 V CB -1.910 29.727 31.823 -0.310 0.000 0.641 108 V HN 0.183 nan 8.190 nan 0.000 0.445 109 G N -1.424 107.473 108.800 0.162 0.000 2.408 109 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 109 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 109 G C 1.562 176.491 174.900 0.048 0.000 1.150 109 G CA 0.811 46.056 45.100 0.243 0.000 0.776 109 G HN 0.470 nan 8.290 nan 0.000 0.542 110 F N 2.695 122.559 119.950 -0.144 0.000 2.095 110 F HA -0.194 4.333 4.527 0.000 0.000 0.298 110 F C 3.069 178.650 175.800 -0.365 0.000 1.104 110 F CA 2.471 60.296 58.000 -0.292 0.000 1.232 110 F CB -0.414 38.332 39.000 -0.423 0.000 0.987 110 F HN 0.227 nan 8.300 nan 0.000 0.475 111 T N -1.323 113.170 114.554 -0.102 0.000 2.915 111 T HA -0.142 4.208 4.350 0.000 0.000 0.269 111 T C 2.047 176.729 174.700 -0.030 0.000 1.071 111 T CA 1.450 63.509 62.100 -0.069 0.000 1.132 111 T CB -0.857 68.130 68.868 0.199 0.000 0.878 111 T HN 0.390 nan 8.240 nan 0.000 0.479 112 L N 0.161 121.361 121.223 -0.039 0.000 2.109 112 L HA 0.102 4.442 4.340 0.000 0.000 0.207 112 L C 3.088 179.937 176.870 -0.036 0.000 1.086 112 L CA 1.197 56.040 54.840 0.005 0.000 0.760 112 L CB -0.321 41.756 42.059 0.029 0.000 0.910 112 L HN 0.191 nan 8.230 nan 0.000 0.437 113 R N -0.738 119.680 120.500 -0.136 0.000 2.276 113 R HA 0.103 4.443 4.340 0.000 0.000 0.196 113 R C 0.255 176.428 176.300 -0.211 0.000 0.961 113 R CA 0.101 56.107 56.100 -0.155 0.000 1.024 113 R CB -0.036 30.155 30.300 -0.182 0.000 0.940 113 R HN 0.388 nan 8.270 nan 0.000 0.480 114 N N 0.337 118.844 118.700 -0.322 0.000 2.457 114 N HA 0.295 5.035 4.740 0.000 0.000 0.290 114 N C -0.861 174.773 175.510 0.206 0.000 1.232 114 N CA -0.230 52.681 53.050 -0.232 0.000 0.852 114 N CB 2.205 40.147 38.487 -0.908 0.000 1.313 114 N HN -0.222 nan 8.380 nan 0.000 0.522 115 T N 0.278 115.057 114.554 0.374 0.000 2.848 115 T HA 0.301 4.651 4.350 0.000 0.000 0.285 115 T C -0.046 174.849 174.700 0.325 0.000 0.995 115 T CA -0.517 61.783 62.100 0.333 0.000 0.970 115 T CB 1.695 70.664 68.868 0.168 0.000 0.976 115 T HN 0.076 nan 8.240 nan 0.000 0.441 116 V N 2.469 122.416 119.914 0.055 0.000 2.530 116 V HA 0.138 4.258 4.120 0.000 0.000 0.282 116 V C 1.079 177.141 176.094 -0.053 0.000 1.048 116 V CA -0.847 61.333 62.300 -0.199 0.000 0.997 116 V CB 0.826 32.425 31.823 -0.373 0.000 0.987 116 V HN 1.140 nan 8.190 nan 0.000 0.477 117 C N 5.794 125.077 119.300 -0.029 0.000 2.648 117 C HA 0.148 4.608 4.460 0.000 0.000 0.415 117 C C 2.218 177.191 174.990 -0.027 0.000 1.366 117 C CA 0.386 59.404 59.018 -0.000 0.000 1.756 117 C CB -0.112 27.640 27.740 0.019 0.000 2.549 117 C HN 1.124 nan 8.230 nan 0.000 0.597 118 T N 2.927 117.473 114.554 -0.013 0.000 2.962 118 T HA -0.097 4.253 4.350 0.000 0.000 0.270 118 T C 1.414 176.104 174.700 -0.017 0.000 1.088 118 T CA 1.711 63.800 62.100 -0.019 0.000 1.127 118 T CB -0.238 68.624 68.868 -0.009 0.000 0.883 118 T HN 0.606 nan 8.240 nan 0.000 0.493 119 V N 1.733 121.641 119.914 -0.009 0.000 2.283 119 V HA -0.063 4.057 4.120 0.000 0.000 0.239 119 V C 3.186 179.274 176.094 -0.009 0.000 1.035 119 V CA 1.457 63.753 62.300 -0.006 0.000 1.018 119 V CB -0.709 31.116 31.823 0.002 0.000 0.658 119 V HN 0.868 nan 8.190 nan 0.000 0.459 120 C N 0.151 119.447 119.300 -0.006 0.000 2.696 120 C HA 0.560 5.020 4.460 0.000 0.000 0.264 120 C C 2.036 177.011 174.990 -0.025 0.000 1.288 120 C CA -0.150 58.864 59.018 -0.007 0.000 1.717 120 C CB -0.553 27.193 27.740 0.009 0.000 1.893 120 C HN 1.004 nan 8.230 nan 0.000 0.577 121 G N 0.857 109.628 108.800 -0.048 0.000 2.184 121 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 121 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 121 G C -0.028 174.784 174.900 -0.145 0.000 0.975 121 G CA 0.800 45.843 45.100 -0.095 0.000 0.642 121 G HN 0.628 nan 8.290 nan 0.000 0.536 122 M N -1.178 118.373 119.600 -0.082 0.000 2.494 122 M HA 0.539 5.019 4.480 0.000 0.000 0.300 122 M C 0.155 176.442 176.300 -0.022 0.000 1.189 122 M CA -0.860 54.403 55.300 -0.061 0.000 0.982 122 M CB 0.875 33.510 32.600 0.058 0.000 1.534 122 M HN 0.151 nan 8.290 nan 0.000 0.488 123 W N 1.433 122.846 121.300 0.187 0.000 2.303 123 W HA 0.168 4.828 4.660 0.000 0.000 0.318 123 W C 0.191 176.852 176.519 0.237 0.000 1.362 123 W CA -0.217 57.278 57.345 0.250 0.000 1.234 123 W CB 0.099 29.806 29.460 0.412 0.000 1.248 123 W HN 0.344 nan 8.180 nan 0.000 0.546 124 K N 2.126 122.781 120.400 0.424 0.000 2.436 124 K HA 0.253 4.573 4.320 0.000 0.000 0.282 124 K C 0.930 177.661 176.600 0.219 0.000 1.044 124 K CA 1.463 57.899 56.287 0.248 0.000 1.028 124 K CB 0.160 32.764 32.500 0.174 0.000 0.919 124 K HN 0.679 nan 8.250 nan 0.000 0.474 125 G N 3.066 111.915 108.800 0.081 0.000 2.175 125 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 125 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 125 G C -0.447 174.238 174.900 -0.358 0.000 0.982 125 G CA 0.073 45.076 45.100 -0.162 0.000 0.641 125 G HN 0.547 nan 8.290 nan 0.000 0.527 126 Y N -0.661 119.763 120.300 0.207 0.000 2.520 126 Y HA 0.484 5.034 4.550 0.000 0.000 0.339 126 Y C 1.191 177.224 175.900 0.222 0.000 1.113 126 Y CA -0.119 58.115 58.100 0.224 0.000 1.255 126 Y CB 1.233 39.882 38.460 0.314 0.000 1.099 126 Y HN 1.012 nan 8.280 nan 0.000 0.628 127 G N -0.390 108.562 108.800 0.253 0.000 2.307 127 G HA2 -0.296 3.664 3.960 0.000 0.000 0.210 127 G HA3 -0.296 3.664 3.960 0.000 0.000 0.210 127 G C 0.287 175.273 174.900 0.142 0.000 1.005 127 G CA -0.378 44.840 45.100 0.197 0.000 0.634 127 G HN 0.640 nan 8.290 nan 0.000 0.496 128 C N 2.403 121.793 119.300 0.151 0.000 2.648 128 C HA 0.614 5.074 4.460 0.000 0.000 0.419 128 C C 1.565 176.596 174.990 0.067 0.000 1.352 128 C CA 1.117 60.195 59.018 0.100 0.000 1.816 128 C CB -0.973 26.830 27.740 0.105 0.000 2.598 128 C HN 1.860 nan 8.230 nan 0.000 0.598 129 S N 0.000 115.730 115.700 0.049 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.221 58.200 0.036 0.000 1.107 129 S CB 0.000 63.218 63.200 0.029 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517