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_E 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 0.000 177.599 177.584 0.026 0.000 1.274 9 A CA 0.000 52.057 52.037 0.033 0.000 0.836 9 A CB 0.000 19.014 19.000 0.024 0.000 0.831 10 N N 0.475 119.181 118.700 0.010 0.000 2.409 10 N HA -0.044 4.696 4.740 -0.000 0.000 0.179 10 N C 1.591 177.082 175.510 -0.032 0.000 1.032 10 N CA 1.530 54.568 53.050 -0.019 0.000 0.898 10 N CB -0.138 38.331 38.487 -0.029 0.000 0.971 10 N HN 0.471 nan 8.380 nan 0.000 0.441 11 S N 0.257 115.954 115.700 -0.004 0.000 2.382 11 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 11 S C 1.990 176.601 174.600 0.018 0.000 1.027 11 S CA 1.192 59.396 58.200 0.008 0.000 0.991 11 S CB -0.290 62.925 63.200 0.024 0.000 0.823 11 S HN 0.397 nan 8.310 nan 0.000 0.469 12 T N 2.184 116.750 114.554 0.019 0.000 2.674 12 T HA -0.068 4.282 4.350 -0.000 0.000 0.265 12 T C 1.980 176.692 174.700 0.020 0.000 1.039 12 T CA 1.498 63.617 62.100 0.033 0.000 1.150 12 T CB -0.440 68.448 68.868 0.034 0.000 0.864 12 T HN 0.236 nan 8.240 nan 0.000 0.427 13 V N 1.463 121.336 119.914 -0.069 0.000 2.427 13 V HA -0.055 4.065 4.120 -0.000 0.000 0.248 13 V C 2.496 178.512 176.094 -0.129 0.000 1.051 13 V CA 1.259 63.439 62.300 -0.201 0.000 1.048 13 V CB -0.773 30.746 31.823 -0.508 0.000 0.666 13 V HN 0.406 nan 8.190 nan 0.000 0.456 14 L N 0.057 121.198 121.223 -0.137 0.000 2.056 14 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 14 L C 2.752 179.559 176.870 -0.105 0.000 1.078 14 L CA 1.827 56.566 54.840 -0.169 0.000 0.749 14 L CB -0.590 41.379 42.059 -0.150 0.000 0.901 14 L HN 0.418 nan 8.230 nan 0.000 0.433 15 S N -0.140 115.567 115.700 0.011 0.000 2.368 15 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 15 S C 1.995 176.724 174.600 0.215 0.000 1.030 15 S CA 1.157 59.435 58.200 0.130 0.000 0.999 15 S CB -0.349 62.973 63.200 0.203 0.000 0.844 15 S HN 0.419 nan 8.310 nan 0.000 0.459 16 F N 1.878 121.844 119.950 0.027 0.000 2.171 16 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 16 F C 2.246 178.054 175.800 0.012 0.000 1.090 16 F CA 1.234 59.260 58.000 0.043 0.000 1.293 16 F CB -0.964 38.034 39.000 -0.003 0.000 1.013 16 F HN 0.340 nan 8.300 nan 0.000 0.486 17 C N 0.338 119.445 119.300 -0.322 0.000 2.485 17 C HA 0.209 4.669 4.460 -0.000 0.000 0.278 17 C C 3.139 177.916 174.990 -0.356 0.000 1.356 17 C CA 0.627 59.375 59.018 -0.451 0.000 1.747 17 C CB -1.627 25.903 27.740 -0.350 0.000 2.001 17 C HN 0.616 nan 8.230 nan 0.000 0.501 18 A N 0.580 123.185 122.820 -0.360 0.000 1.917 18 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 18 A C 1.626 178.854 177.584 -0.595 0.000 1.182 18 A CA 1.705 53.424 52.037 -0.530 0.000 0.633 18 A CB -0.775 17.779 19.000 -0.744 0.000 0.819 18 A HN 0.613 nan 8.150 nan 0.000 0.448 19 F N -0.218 119.673 119.950 -0.098 0.000 2.765 19 F HA 0.439 4.966 4.527 -0.000 0.000 0.302 19 F C 1.410 177.155 175.800 -0.091 0.000 1.111 19 F CA -0.081 57.878 58.000 -0.068 0.000 1.359 19 F CB -0.058 38.926 39.000 -0.027 0.000 1.097 19 F HN 0.194 nan 8.300 nan 0.000 0.577 20 A N 0.638 123.416 122.820 -0.070 0.000 2.407 20 A HA 0.324 4.644 4.320 -0.000 0.000 0.248 20 A C 1.543 179.091 177.584 -0.059 0.000 1.082 20 A CA 0.077 52.046 52.037 -0.113 0.000 0.785 20 A CB 0.398 19.220 19.000 -0.297 0.000 1.020 20 A HN 0.280 nan 8.150 nan 0.000 0.489 21 V N -1.100 118.798 119.914 -0.026 0.000 2.759 21 V HA 0.020 4.140 4.120 -0.000 0.000 0.256 21 V C 0.469 176.551 176.094 -0.020 0.000 1.080 21 V CA 2.041 64.335 62.300 -0.011 0.000 1.101 21 V CB -0.458 31.368 31.823 0.004 0.000 0.698 21 V HN 0.752 nan 8.190 nan 0.000 0.477 22 D N 0.124 120.503 120.400 -0.035 0.000 2.378 22 D HA 0.372 5.012 4.640 -0.000 0.000 0.265 22 D C -2.042 174.226 176.300 -0.053 0.000 1.229 22 D CA -2.061 51.927 54.000 -0.020 0.000 0.914 22 D CB 1.837 42.633 40.800 -0.006 0.000 1.140 22 D HN 0.124 nan 8.370 nan 0.000 0.516 23 P HA -0.114 nan 4.420 nan 0.000 0.216 23 P C 1.136 178.370 177.300 -0.110 0.000 1.150 23 P CA 1.232 64.249 63.100 -0.139 0.000 0.843 23 P CB 0.387 31.998 31.700 -0.148 0.000 0.787 24 A N -0.174 122.628 122.820 -0.030 0.000 1.898 24 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 24 A C 2.293 179.901 177.584 0.041 0.000 1.181 24 A CA 1.729 53.773 52.037 0.011 0.000 0.620 24 A CB -1.137 17.902 19.000 0.065 0.000 0.819 24 A HN 0.109 nan 8.150 nan 0.000 0.442 25 K N -0.316 120.096 120.400 0.021 0.000 2.097 25 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 25 K C 2.139 178.760 176.600 0.035 0.000 1.050 25 K CA 1.098 57.400 56.287 0.025 0.000 0.938 25 K CB -0.298 32.212 32.500 0.016 0.000 0.718 25 K HN 0.367 nan 8.250 nan 0.000 0.442 26 A N 0.441 123.248 122.820 -0.021 0.000 1.902 26 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 26 A C 2.042 179.720 177.584 0.156 0.000 1.181 26 A CA 1.385 53.391 52.037 -0.053 0.000 0.623 26 A CB -0.868 17.852 19.000 -0.468 0.000 0.818 26 A HN 0.545 nan 8.150 nan 0.000 0.443 27 Y N 0.777 121.054 120.300 -0.037 0.000 2.181 27 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 27 Y C 2.320 178.308 175.900 0.147 0.000 1.146 27 Y CA 1.958 60.086 58.100 0.047 0.000 1.164 27 Y CB -0.447 37.974 38.460 -0.064 0.000 0.982 27 Y HN 0.395 nan 8.280 nan 0.000 0.515 28 K N -0.016 120.403 120.400 0.032 0.000 2.009 28 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 28 K C 1.623 178.216 176.600 -0.012 0.000 1.049 28 K CA 2.185 58.438 56.287 -0.057 0.000 0.929 28 K CB -0.313 32.180 32.500 -0.012 0.000 0.714 28 K HN 0.229 nan 8.250 nan 0.000 0.440 29 D N -0.453 119.994 120.400 0.078 0.000 2.178 29 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 29 D C 1.663 178.043 176.300 0.133 0.000 0.980 29 D CA 0.900 54.960 54.000 0.101 0.000 0.842 29 D CB -0.309 40.583 40.800 0.153 0.000 0.948 29 D HN 0.366 nan 8.370 nan 0.000 0.472 30 Y N 1.372 121.731 120.300 0.099 0.000 2.163 30 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 30 Y C 2.081 177.958 175.900 -0.037 0.000 1.136 30 Y CA 1.349 59.505 58.100 0.094 0.000 1.147 30 Y CB -0.398 38.209 38.460 0.244 0.000 0.987 30 Y HN -0.106 nan 8.280 nan 0.000 0.509 31 L N 0.009 121.131 121.223 -0.167 0.000 2.056 31 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 31 L C 2.812 179.544 176.870 -0.230 0.000 1.078 31 L CA 1.097 55.753 54.840 -0.306 0.000 0.749 31 L CB -1.069 40.796 42.059 -0.323 0.000 0.901 31 L HN 0.346 nan 8.230 nan 0.000 0.433 32 A N -0.729 122.002 122.820 -0.147 0.000 2.024 32 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 32 A C 2.293 179.809 177.584 -0.113 0.000 1.164 32 A CA 1.938 53.912 52.037 -0.104 0.000 0.643 32 A CB -0.446 18.519 19.000 -0.059 0.000 0.806 32 A HN 0.395 nan 8.150 nan 0.000 0.451 33 S N -1.610 114.000 115.700 -0.149 0.000 2.631 33 S HA 0.374 4.844 4.470 -0.000 0.000 0.217 33 S C 1.303 175.783 174.600 -0.199 0.000 0.958 33 S CA 0.714 58.824 58.200 -0.149 0.000 0.920 33 S CB 0.023 63.139 63.200 -0.140 0.000 0.776 33 S HN 1.597 nan 8.310 nan 0.000 0.517 34 G N 1.307 109.967 108.800 -0.232 0.000 2.141 34 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.242 34 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.242 34 G C 0.325 175.033 174.900 -0.320 0.000 0.982 34 G CA -0.348 44.621 45.100 -0.219 0.000 0.662 34 G HN 0.790 nan 8.290 nan 0.000 0.527 35 G N -0.674 107.751 108.800 -0.625 0.000 2.544 35 G HA2 0.445 4.405 3.960 -0.000 0.000 0.242 35 G HA3 0.445 4.405 3.960 -0.000 0.000 0.242 35 G C 0.217 174.881 174.900 -0.393 0.000 1.247 35 G CA 0.464 44.992 45.100 -0.954 0.000 0.840 35 G HN 0.602 nan 8.290 nan 0.000 0.578 36 Q N 1.269 121.053 119.800 -0.025 0.000 2.304 36 Q HA 0.200 4.540 4.340 -0.000 0.000 0.260 36 Q C -2.109 174.068 176.000 0.295 0.000 0.965 36 Q CA -1.447 54.425 55.803 0.115 0.000 0.898 36 Q CB 0.877 29.685 28.738 0.116 0.000 1.196 36 Q HN 0.197 nan 8.270 nan 0.000 0.402 37 P HA -0.024 nan 4.420 nan 0.000 0.268 37 P C -0.583 176.859 177.300 0.237 0.000 1.208 37 P CA 0.304 63.572 63.100 0.280 0.000 0.777 37 P CB 0.410 32.201 31.700 0.150 0.000 0.875 38 I N 1.327 122.035 120.570 0.229 0.000 2.683 38 I HA 0.024 4.194 4.170 -0.000 0.000 0.286 38 I C 1.469 177.594 176.117 0.013 0.000 1.175 38 I CA 0.578 61.897 61.300 0.032 0.000 1.429 38 I CB 0.181 38.087 38.000 -0.158 0.000 1.371 38 I HN 0.461 nan 8.210 nan 0.000 0.569 39 T N 1.519 116.079 114.554 0.010 0.000 2.864 39 T HA 0.350 4.700 4.350 -0.000 0.000 0.276 39 T C 0.527 175.231 174.700 0.007 0.000 1.006 39 T CA -0.714 61.396 62.100 0.017 0.000 0.970 39 T CB 0.988 69.879 68.868 0.038 0.000 1.420 39 T HN 0.608 nan 8.240 nan 0.000 0.601 40 N N -0.793 117.928 118.700 0.035 0.000 2.747 40 N HA -0.141 4.599 4.740 -0.000 0.000 0.249 40 N C -0.479 175.061 175.510 0.049 0.000 1.107 40 N CA 0.374 53.449 53.050 0.042 0.000 0.707 40 N CB -2.372 36.130 38.487 0.026 0.000 1.054 40 N HN 0.727 nan 8.380 nan 0.000 0.555 41 C N 0.278 119.621 119.300 0.071 0.000 2.539 41 C HA 0.542 5.002 4.460 -0.000 0.000 0.392 41 C C 1.530 176.658 174.990 0.230 0.000 1.269 41 C CA -1.081 57.998 59.018 0.101 0.000 2.250 41 C CB 0.843 28.578 27.740 -0.010 0.000 2.584 41 C HN 0.268 nan 8.230 nan 0.000 0.589 42 V N 1.267 121.314 119.914 0.221 0.000 2.686 42 V HA 0.527 4.647 4.120 -0.000 0.000 0.295 42 V C -0.333 175.876 176.094 0.191 0.000 1.057 42 V CA -0.494 61.912 62.300 0.178 0.000 1.012 42 V CB 0.582 32.475 31.823 0.118 0.000 1.006 42 V HN 0.848 nan 8.190 nan 0.000 0.477 43 K N 4.438 124.857 120.400 0.032 0.000 2.207 43 K HA 0.661 4.981 4.320 -0.000 0.000 0.255 43 K C -0.818 175.728 176.600 -0.090 0.000 0.941 43 K CA -0.866 55.317 56.287 -0.173 0.000 0.825 43 K CB 1.789 34.119 32.500 -0.283 0.000 1.119 43 K HN 0.645 nan 8.250 nan 0.000 0.430 44 M N 3.054 122.589 119.600 -0.108 0.000 2.264 44 M HA 0.243 4.723 4.480 -0.000 0.000 0.352 44 M C -0.327 175.909 176.300 -0.108 0.000 1.173 44 M CA -1.051 54.209 55.300 -0.066 0.000 1.075 44 M CB 0.415 32.982 32.600 -0.054 0.000 1.621 44 M HN 0.436 nan 8.290 nan 0.000 0.457 45 L N 3.630 124.802 121.223 -0.085 0.000 2.356 45 L HA 0.253 4.593 4.340 -0.000 0.000 0.282 45 L C -0.744 176.072 176.870 -0.089 0.000 1.132 45 L CA 0.107 54.896 54.840 -0.086 0.000 0.923 45 L CB 0.124 42.144 42.059 -0.065 0.000 1.278 45 L HN 0.864 nan 8.230 nan 0.000 0.436 46 C N 3.758 123.001 119.300 -0.095 0.000 2.303 46 C HA 0.415 4.875 4.460 -0.000 0.000 0.341 46 C C 1.849 176.791 174.990 -0.081 0.000 1.244 46 C CA 0.248 59.217 59.018 -0.080 0.000 1.765 46 C CB -0.268 27.427 27.740 -0.075 0.000 2.379 46 C HN 0.978 nan 8.230 nan 0.000 0.530 47 T N 0.922 115.423 114.554 -0.089 0.000 3.040 47 T HA 0.148 4.498 4.350 -0.000 0.000 0.252 47 T C 0.435 174.968 174.700 -0.278 0.000 1.064 47 T CA 0.657 62.637 62.100 -0.201 0.000 1.110 47 T CB -0.227 68.466 68.868 -0.293 0.000 0.921 47 T HN 0.808 nan 8.240 nan 0.000 0.480 48 H N 3.045 122.094 119.070 -0.036 0.000 2.340 48 H HA 0.459 5.015 4.556 -0.000 0.000 0.233 48 H C 0.168 175.480 175.328 -0.028 0.000 1.435 48 H CA -0.312 55.719 56.048 -0.028 0.000 1.389 48 H CB 0.016 29.762 29.762 -0.026 0.000 1.491 48 H HN 0.424 nan 8.280 nan 0.000 0.518 49 T N -0.828 113.760 114.554 0.057 0.000 2.535 49 T HA -0.152 4.198 4.350 -0.000 0.000 0.229 49 T C 1.096 175.817 174.700 0.036 0.000 0.988 49 T CA 0.513 62.631 62.100 0.030 0.000 1.211 49 T CB 0.520 69.402 68.868 0.024 0.000 1.021 49 T HN 0.591 nan 8.240 nan 0.000 0.420 50 G N 1.219 110.032 108.800 0.021 0.000 2.890 50 G HA2 0.535 4.495 3.960 -0.000 0.000 0.189 50 G HA3 0.535 4.495 3.960 -0.000 0.000 0.189 50 G C 1.235 176.147 174.900 0.021 0.000 1.342 50 G CA -0.013 45.097 45.100 0.017 0.000 1.026 50 G HN 1.315 nan 8.290 nan 0.000 0.579 51 T N -3.139 111.426 114.554 0.019 0.000 3.007 51 T HA 0.245 4.595 4.350 -0.000 0.000 0.270 51 T C 1.948 176.667 174.700 0.031 0.000 1.107 51 T CA 1.345 63.457 62.100 0.021 0.000 1.118 51 T CB -0.235 68.641 68.868 0.014 0.000 0.889 51 T HN 2.185 nan 8.240 nan 0.000 0.506 52 G N 0.731 109.555 108.800 0.041 0.000 2.179 52 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 52 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 52 G C 0.063 174.999 174.900 0.060 0.000 0.977 52 G CA 0.078 45.216 45.100 0.062 0.000 0.641 52 G HN 0.671 nan 8.290 nan 0.000 0.533 53 Q N -0.163 119.652 119.800 0.025 0.000 2.428 53 Q HA 0.476 4.816 4.340 -0.000 0.000 0.276 53 Q C 1.715 177.685 176.000 -0.051 0.000 1.059 53 Q CA 0.538 56.325 55.803 -0.027 0.000 0.923 53 Q CB 0.710 29.430 28.738 -0.029 0.000 1.283 53 Q HN 0.627 nan 8.270 nan 0.000 0.447 54 A N 2.982 125.657 122.820 -0.242 0.000 1.873 54 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 54 A C 0.956 178.465 177.584 -0.125 0.000 1.186 54 A CA 1.051 52.834 52.037 -0.424 0.000 0.616 54 A CB 0.185 18.269 19.000 -1.527 0.000 0.823 54 A HN 0.663 nan 8.150 nan 0.000 0.442 55 I N 0.438 120.926 120.570 -0.136 0.000 2.478 55 I HA 0.391 4.561 4.170 -0.000 0.000 0.287 55 I C -0.406 175.723 176.117 0.020 0.000 1.042 55 I CA -0.342 60.953 61.300 -0.008 0.000 1.067 55 I CB 2.308 40.287 38.000 -0.036 0.000 1.233 55 I HN 0.291 nan 8.210 nan 0.000 0.431 56 T N 1.195 115.806 114.554 0.096 0.000 2.865 56 T HA 0.350 4.700 4.350 -0.000 0.000 0.294 56 T C 0.749 175.562 174.700 0.187 0.000 1.119 56 T CA -0.611 61.555 62.100 0.110 0.000 1.007 56 T CB 1.850 70.781 68.868 0.105 0.000 1.225 56 T HN 0.317 nan 8.240 nan 0.000 0.515 57 V N -1.382 118.626 119.914 0.155 0.000 3.041 57 V HA 0.282 4.402 4.120 -0.000 0.000 0.260 57 V C 0.855 177.143 176.094 0.323 0.000 1.105 57 V CA 1.234 63.649 62.300 0.192 0.000 1.125 57 V CB -1.649 30.233 31.823 0.099 0.000 0.730 57 V HN 1.291 nan 8.190 nan 0.000 0.479 58 T N -4.044 110.641 114.554 0.218 0.000 2.883 58 T HA 0.604 4.954 4.350 -0.000 0.000 0.301 58 T C -3.372 171.202 174.700 -0.209 0.000 1.158 58 T CA -2.097 59.954 62.100 -0.082 0.000 1.007 58 T CB 1.807 70.620 68.868 -0.093 0.000 1.186 58 T HN 0.015 nan 8.240 nan 0.000 0.499 59 P HA 0.192 nan 4.420 nan 0.000 0.263 59 P C 0.081 177.320 177.300 -0.102 0.000 1.175 59 P CA 0.321 63.241 63.100 -0.300 0.000 0.761 59 P CB 0.273 31.759 31.700 -0.355 0.000 0.794 60 E N 1.122 121.312 120.200 -0.016 0.000 2.846 60 E HA 0.166 4.516 4.350 -0.000 0.000 0.211 60 E C 0.040 176.653 176.600 0.022 0.000 0.975 60 E CA -0.341 56.064 56.400 0.008 0.000 1.211 60 E CB 0.513 30.231 29.700 0.030 0.000 1.052 60 E HN 0.412 nan 8.360 nan 0.000 0.487 61 A N 1.307 124.134 122.820 0.013 0.000 2.567 61 A HA 0.012 4.332 4.320 -0.000 0.000 0.240 61 A C 0.610 178.204 177.584 0.016 0.000 1.053 61 A CA 0.320 52.367 52.037 0.017 0.000 0.755 61 A CB -0.253 18.736 19.000 -0.018 0.000 0.978 61 A HN 0.203 nan 8.150 nan 0.000 0.507 62 N N 1.255 119.974 118.700 0.032 0.000 2.285 62 N HA 0.117 4.857 4.740 -0.000 0.000 0.262 62 N C 1.389 176.910 175.510 0.017 0.000 1.299 62 N CA -0.648 52.422 53.050 0.032 0.000 0.930 62 N CB 0.052 38.569 38.487 0.050 0.000 1.157 62 N HN 0.663 nan 8.380 nan 0.000 0.532 63 M N 0.377 119.988 119.600 0.019 0.000 2.296 63 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 63 M C 0.011 176.316 176.300 0.009 0.000 1.064 63 M CA 1.512 56.817 55.300 0.009 0.000 1.109 63 M CB -0.462 32.146 32.600 0.014 0.000 1.396 63 M HN 0.446 nan 8.290 nan 0.000 0.430 64 D N 0.449 120.862 120.400 0.023 0.000 2.463 64 D HA 0.208 4.848 4.640 -0.000 0.000 0.224 64 D C 0.074 176.387 176.300 0.022 0.000 1.174 64 D CA 0.178 54.194 54.000 0.027 0.000 0.829 64 D CB 0.573 41.402 40.800 0.047 0.000 0.993 64 D HN 0.403 nan 8.370 nan 0.000 0.497 65 Q N 0.011 119.817 119.800 0.011 0.000 2.495 65 Q HA 0.394 4.734 4.340 -0.000 0.000 0.287 65 Q C -0.544 175.437 176.000 -0.031 0.000 1.078 65 Q CA -0.835 54.970 55.803 0.003 0.000 0.793 65 Q CB 2.662 31.427 28.738 0.044 0.000 1.459 65 Q HN -0.105 nan 8.270 nan 0.000 0.422 66 E N 0.534 120.706 120.200 -0.047 0.000 2.227 66 E HA 0.463 4.813 4.350 -0.000 0.000 0.268 66 E C -1.167 175.329 176.600 -0.174 0.000 0.907 66 E CA -0.499 55.795 56.400 -0.178 0.000 0.786 66 E CB 2.318 31.846 29.700 -0.288 0.000 1.191 66 E HN 0.380 nan 8.360 nan 0.000 0.411 67 S N 1.877 117.420 115.700 -0.261 0.000 2.437 67 S HA 0.558 5.028 4.470 -0.000 0.000 0.305 67 S C -0.769 173.689 174.600 -0.238 0.000 1.109 67 S CA -0.529 57.612 58.200 -0.098 0.000 1.099 67 S CB 0.186 63.365 63.200 -0.036 0.000 1.004 67 S HN 0.248 nan 8.310 nan 0.000 0.475 68 F N 0.753 120.773 119.950 0.116 0.000 2.556 68 F HA 0.598 5.125 4.527 -0.000 0.000 0.327 68 F C 1.060 176.943 175.800 0.139 0.000 1.059 68 F CA -0.887 57.174 58.000 0.102 0.000 0.953 68 F CB 1.120 40.152 39.000 0.054 0.000 1.227 68 F HN 0.609 nan 8.300 nan 0.000 0.478 69 G N 0.490 109.469 108.800 0.299 0.000 2.378 69 G HA2 0.362 4.322 3.960 -0.000 0.000 0.255 69 G HA3 0.362 4.322 3.960 -0.000 0.000 0.255 69 G C 0.908 175.848 174.900 0.067 0.000 1.270 69 G CA -0.032 45.145 45.100 0.127 0.000 0.876 69 G HN 0.959 nan 8.290 nan 0.000 0.521 70 G N 2.253 111.019 108.800 -0.056 0.000 2.476 70 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.218 70 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.218 70 G C 2.007 176.914 174.900 0.011 0.000 1.164 70 G CA 1.656 46.751 45.100 -0.009 0.000 0.768 70 G HN 0.972 nan 8.290 nan 0.000 0.560 71 A N 0.543 123.358 122.820 -0.008 0.000 1.933 71 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 71 A C 2.651 180.222 177.584 -0.020 0.000 1.175 71 A CA 2.177 54.215 52.037 0.001 0.000 0.628 71 A CB -0.544 18.458 19.000 0.002 0.000 0.814 71 A HN 0.316 nan 8.150 nan 0.000 0.444 72 S N -1.304 114.394 115.700 -0.003 0.000 2.469 72 S HA -0.136 4.334 4.470 -0.000 0.000 0.238 72 S C 1.382 175.943 174.600 -0.065 0.000 0.998 72 S CA 1.242 59.432 58.200 -0.016 0.000 0.957 72 S CB -0.483 62.745 63.200 0.046 0.000 0.764 72 S HN 0.719 nan 8.310 nan 0.000 0.514 73 C N 0.255 119.520 119.300 -0.059 0.000 2.906 73 C HA 0.395 4.854 4.460 -0.000 0.000 0.274 73 C C 1.195 176.124 174.990 -0.101 0.000 1.257 73 C CA -1.449 57.502 59.018 -0.111 0.000 1.695 73 C CB -1.392 26.302 27.740 -0.077 0.000 1.958 73 C HN 0.610 nan 8.230 nan 0.000 0.619 74 C N 1.820 121.068 119.300 -0.087 0.000 2.325 74 C HA 0.434 4.894 4.460 -0.000 0.000 0.347 74 C C 1.778 176.610 174.990 -0.263 0.000 1.263 74 C CA -0.527 58.434 59.018 -0.095 0.000 1.806 74 C CB -1.064 26.697 27.740 0.035 0.000 2.405 74 C HN 0.642 nan 8.230 nan 0.000 0.537 75 L N 6.075 127.044 121.223 -0.422 0.000 2.042 75 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 75 L C 1.704 178.136 176.870 -0.731 0.000 1.076 75 L CA 2.265 56.719 54.840 -0.643 0.000 0.749 75 L CB -0.814 40.767 42.059 -0.798 0.000 0.893 75 L HN 0.892 nan 8.230 nan 0.000 0.432 76 Y N -1.954 118.121 120.300 -0.374 0.000 2.200 76 Y HA -0.225 4.325 4.550 -0.000 0.000 0.290 76 Y C 2.710 178.312 175.900 -0.497 0.000 1.137 76 Y CA 1.364 59.128 58.100 -0.561 0.000 1.163 76 Y CB -1.143 36.679 38.460 -1.062 0.000 0.988 76 Y HN 0.239 nan 8.280 nan 0.000 0.518 77 C N 0.056 119.213 119.300 -0.238 0.000 2.432 77 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 77 C C 2.661 177.404 174.990 -0.411 0.000 1.249 77 C CA 0.708 59.621 59.018 -0.175 0.000 1.725 77 C CB -0.789 26.931 27.740 -0.033 0.000 2.028 77 C HN 0.458 nan 8.230 nan 0.000 0.477 78 R N 0.090 120.363 120.500 -0.377 0.000 2.193 78 R HA -0.082 4.258 4.340 -0.000 0.000 0.229 78 R C 1.717 177.727 176.300 -0.484 0.000 1.110 78 R CA 1.013 56.861 56.100 -0.419 0.000 0.988 78 R CB -1.100 29.010 30.300 -0.317 0.000 0.871 78 R HN 0.537 nan 8.270 nan 0.000 0.458 79 C N -0.594 118.439 119.300 -0.444 0.000 2.697 79 C HA 0.159 4.619 4.460 -0.000 0.000 0.267 79 C C 0.303 175.159 174.990 -0.222 0.000 1.278 79 C CA -0.455 58.368 59.018 -0.325 0.000 1.708 79 C CB -1.042 26.487 27.740 -0.351 0.000 1.860 79 C HN 0.564 nan 8.230 nan 0.000 0.589 80 H N 0.415 119.393 119.070 -0.155 0.000 2.791 80 H HA -0.165 4.391 4.556 -0.000 0.000 0.302 80 H C 0.027 175.282 175.328 -0.122 0.000 1.198 80 H CA 1.478 57.460 56.048 -0.109 0.000 1.145 80 H CB -2.018 27.690 29.762 -0.089 0.000 1.385 80 H HN 0.653 nan 8.280 nan 0.000 0.409 81 I N -3.140 117.372 120.570 -0.097 0.000 2.957 81 I HA 0.504 4.674 4.170 -0.000 0.000 0.310 81 I C 0.441 176.506 176.117 -0.088 0.000 1.063 81 I CA -1.096 60.149 61.300 -0.091 0.000 1.033 81 I CB 1.986 39.907 38.000 -0.133 0.000 1.230 81 I HN -0.270 nan 8.210 nan 0.000 0.447 82 D N 1.890 122.249 120.400 -0.067 0.000 2.449 82 D HA 0.099 4.739 4.640 -0.000 0.000 0.236 82 D C -0.331 175.874 176.300 -0.159 0.000 1.149 82 D CA 0.650 54.618 54.000 -0.055 0.000 0.878 82 D CB 0.544 41.310 40.800 -0.056 0.000 1.198 82 D HN 0.499 nan 8.370 nan 0.000 0.446 83 H N 1.246 120.137 119.070 -0.298 0.000 2.546 83 H HA 0.191 4.747 4.556 -0.000 0.000 0.365 83 H C -1.064 173.974 175.328 -0.483 0.000 1.220 83 H CA -1.159 54.575 56.048 -0.522 0.000 1.386 83 H CB 0.559 30.087 29.762 -0.389 0.000 1.510 83 H HN 0.275 nan 8.280 nan 0.000 0.591 84 P HA 0.063 nan 4.420 nan 0.000 0.258 84 P C -0.326 176.865 177.300 -0.182 0.000 1.174 84 P CA 0.014 62.927 63.100 -0.312 0.000 0.899 84 P CB 0.896 32.377 31.700 -0.365 0.000 1.163 90 C N 2.720 121.903 119.300 -0.196 0.000 2.379 90 C HA 0.521 4.981 4.460 -0.000 0.000 0.323 90 C C 0.497 175.489 174.990 0.002 0.000 1.262 90 C CA -0.025 58.821 59.018 -0.286 0.000 1.581 90 C CB 0.164 27.608 27.740 -0.494 0.000 2.221 90 C HN 0.665 nan 8.230 nan 0.000 0.497 91 D N 3.858 124.287 120.400 0.047 0.000 2.349 91 D HA -0.045 4.595 4.640 -0.000 0.000 0.224 91 D C 1.230 177.563 176.300 0.056 0.000 1.029 91 D CA 0.485 54.516 54.000 0.052 0.000 0.879 91 D CB 0.041 40.874 40.800 0.054 0.000 0.906 91 D HN 0.697 nan 8.370 nan 0.000 0.528 92 L N -0.632 120.634 121.223 0.072 0.000 2.467 92 L HA 0.145 4.485 4.340 -0.000 0.000 0.213 92 L C 1.337 178.215 176.870 0.013 0.000 1.053 92 L CA -0.378 54.498 54.840 0.060 0.000 0.847 92 L CB -0.070 42.047 42.059 0.096 0.000 1.075 92 L HN -0.160 nan 8.230 nan 0.000 0.479 93 K N 1.115 121.533 120.400 0.030 0.000 2.524 93 K HA 0.062 4.382 4.320 -0.000 0.000 0.279 93 K C 1.095 177.678 176.600 -0.028 0.000 0.993 93 K CA 1.060 57.355 56.287 0.014 0.000 1.030 93 K CB 0.330 32.868 32.500 0.064 0.000 0.891 93 K HN 0.277 nan 8.250 nan 0.000 0.488 94 G N 2.791 111.542 108.800 -0.082 0.000 2.212 94 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.266 94 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.266 94 G C -0.028 174.725 174.900 -0.245 0.000 0.978 94 G CA 0.800 45.828 45.100 -0.120 0.000 0.632 94 G HN 0.614 nan 8.290 nan 0.000 0.537 95 K N -1.246 118.988 120.400 -0.277 0.000 2.380 95 K HA 0.708 5.028 4.320 -0.000 0.000 0.243 95 K C -0.955 175.266 176.600 -0.633 0.000 1.071 95 K CA -0.886 55.197 56.287 -0.339 0.000 0.942 95 K CB 1.076 33.526 32.500 -0.084 0.000 1.324 95 K HN 0.100 nan 8.250 nan 0.000 0.517 96 Y N -0.130 120.215 120.300 0.075 0.000 2.391 96 Y HA 0.329 4.879 4.550 -0.000 0.000 0.341 96 Y C -0.537 175.440 175.900 0.127 0.000 0.965 96 Y CA -1.057 57.101 58.100 0.097 0.000 1.067 96 Y CB 1.865 40.364 38.460 0.067 0.000 1.199 96 Y HN 0.035 nan 8.280 nan 0.000 0.450 97 V N 3.430 123.519 119.914 0.291 0.000 2.398 97 V HA 0.373 4.493 4.120 -0.000 0.000 0.286 97 V C -0.662 175.654 176.094 0.370 0.000 1.026 97 V CA -0.956 61.538 62.300 0.325 0.000 0.868 97 V CB 1.396 33.418 31.823 0.331 0.000 0.982 97 V HN 0.630 nan 8.190 nan 0.000 0.443 98 Q N 4.324 124.338 119.800 0.357 0.000 2.331 98 Q HA 0.585 4.925 4.340 -0.000 0.000 0.257 98 Q C -0.734 175.471 176.000 0.342 0.000 0.957 98 Q CA 0.112 56.093 55.803 0.297 0.000 0.923 98 Q CB 1.504 30.373 28.738 0.219 0.000 1.212 98 Q HN 0.606 nan 8.270 nan 0.000 0.443 99 I N 4.452 125.106 120.570 0.140 0.000 2.433 99 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 99 I C -2.241 173.712 176.117 -0.274 0.000 1.001 99 I CA -2.618 58.513 61.300 -0.282 0.000 1.119 99 I CB 1.984 39.794 38.000 -0.317 0.000 1.289 99 I HN 0.314 nan 8.210 nan 0.000 0.438 100 P HA 0.024 nan 4.420 nan 0.000 0.261 100 P C 0.829 178.021 177.300 -0.179 0.000 1.183 100 P CA 0.337 63.303 63.100 -0.222 0.000 0.761 100 P CB 0.474 32.025 31.700 -0.249 0.000 0.785 101 T N 1.161 115.677 114.554 -0.063 0.000 2.721 101 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 101 T C 1.642 176.326 174.700 -0.028 0.000 1.038 101 T CA 2.387 64.468 62.100 -0.031 0.000 1.145 101 T CB -0.984 67.877 68.868 -0.011 0.000 0.858 101 T HN 0.592 nan 8.240 nan 0.000 0.459 102 T N -1.428 113.116 114.554 -0.018 0.000 3.113 102 T HA -0.023 4.327 4.350 -0.000 0.000 0.263 102 T C 1.636 176.327 174.700 -0.015 0.000 1.143 102 T CA 0.684 62.789 62.100 0.007 0.000 1.090 102 T CB -0.666 68.235 68.868 0.056 0.000 0.922 102 T HN 0.494 nan 8.240 nan 0.000 0.521 103 C N 0.961 120.196 119.300 -0.108 0.000 3.385 103 C HA 0.740 5.200 4.460 -0.000 0.000 0.288 103 C C 2.525 177.414 174.990 -0.169 0.000 1.429 103 C CA -0.670 58.273 59.018 -0.125 0.000 1.778 103 C CB -0.915 26.711 27.740 -0.191 0.000 2.503 103 C HN 0.668 nan 8.230 nan 0.000 0.646 104 A N 2.192 124.952 122.820 -0.101 0.000 2.259 104 A HA -0.157 4.163 4.320 -0.000 0.000 0.212 104 A C 1.653 179.266 177.584 0.048 0.000 1.178 104 A CA 1.556 53.612 52.037 0.031 0.000 0.734 104 A CB -0.853 18.262 19.000 0.192 0.000 0.774 104 A HN 0.895 nan 8.150 nan 0.000 0.481 105 N N -1.729 116.973 118.700 0.003 0.000 2.422 105 N HA 0.013 4.753 4.740 -0.000 0.000 0.181 105 N C 0.101 175.607 175.510 -0.007 0.000 1.080 105 N CA 0.700 53.761 53.050 0.018 0.000 0.893 105 N CB 0.152 38.653 38.487 0.023 0.000 0.973 105 N HN 0.158 nan 8.380 nan 0.000 0.456 106 D N -0.438 119.936 120.400 -0.044 0.000 2.735 106 D HA 0.257 4.897 4.640 -0.000 0.000 0.291 106 D C -2.137 174.113 176.300 -0.082 0.000 1.205 106 D CA -2.245 51.747 54.000 -0.013 0.000 0.777 106 D CB 1.034 41.861 40.800 0.045 0.000 1.234 106 D HN -0.076 nan 8.370 nan 0.000 0.520 107 P HA -0.109 nan 4.420 nan 0.000 0.217 107 P C 1.633 178.824 177.300 -0.181 0.000 1.150 107 P CA 0.438 63.281 63.100 -0.429 0.000 0.832 107 P CB 0.524 31.610 31.700 -1.023 0.000 0.787 108 V N 0.217 120.055 119.914 -0.127 0.000 2.261 108 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 108 V C 2.618 178.752 176.094 0.067 0.000 1.047 108 V CA 2.595 64.843 62.300 -0.087 0.000 1.015 108 V CB -1.882 29.811 31.823 -0.218 0.000 0.642 108 V HN 0.170 nan 8.190 nan 0.000 0.446 109 G N -1.472 107.488 108.800 0.268 0.000 2.422 109 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 109 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 109 G C 1.545 176.470 174.900 0.041 0.000 1.140 109 G CA 0.648 45.895 45.100 0.244 0.000 0.775 109 G HN 0.452 nan 8.290 nan 0.000 0.545 110 F N 2.648 122.513 119.950 -0.142 0.000 2.095 110 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 110 F C 3.075 178.678 175.800 -0.328 0.000 1.104 110 F CA 2.356 60.183 58.000 -0.288 0.000 1.232 110 F CB -0.387 38.362 39.000 -0.418 0.000 0.987 110 F HN 0.216 nan 8.300 nan 0.000 0.475 111 T N -1.423 113.109 114.554 -0.037 0.000 2.962 111 T HA -0.121 4.229 4.350 -0.000 0.000 0.270 111 T C 1.999 176.711 174.700 0.020 0.000 1.088 111 T CA 1.378 63.488 62.100 0.017 0.000 1.127 111 T CB -0.774 68.241 68.868 0.245 0.000 0.883 111 T HN 0.379 nan 8.240 nan 0.000 0.493 112 L N -0.229 120.987 121.223 -0.013 0.000 2.179 112 L HA 0.175 4.515 4.340 -0.000 0.000 0.208 112 L C 3.178 180.025 176.870 -0.039 0.000 1.096 112 L CA 0.954 55.803 54.840 0.015 0.000 0.779 112 L CB -0.307 41.776 42.059 0.041 0.000 0.922 112 L HN 0.158 nan 8.230 nan 0.000 0.443 113 R N -0.615 119.796 120.500 -0.149 0.000 2.161 113 R HA 0.073 4.413 4.340 -0.000 0.000 0.213 113 R C 0.409 176.584 176.300 -0.208 0.000 1.055 113 R CA 0.266 56.258 56.100 -0.179 0.000 0.996 113 R CB 0.059 30.218 30.300 -0.234 0.000 0.901 113 R HN 0.390 nan 8.270 nan 0.000 0.456 114 N N 0.216 118.717 118.700 -0.331 0.000 2.483 114 N HA 0.237 4.977 4.740 -0.000 0.000 0.285 114 N C -0.781 174.843 175.510 0.190 0.000 1.210 114 N CA -0.102 52.828 53.050 -0.199 0.000 0.931 114 N CB 1.971 40.041 38.487 -0.695 0.000 1.220 114 N HN -0.201 nan 8.380 nan 0.000 0.542 115 T N 0.332 115.085 114.554 0.330 0.000 2.824 115 T HA 0.306 4.656 4.350 -0.000 0.000 0.282 115 T C 0.021 174.916 174.700 0.325 0.000 0.993 115 T CA -0.523 61.761 62.100 0.307 0.000 0.967 115 T CB 1.694 70.658 68.868 0.161 0.000 0.960 115 T HN 0.064 nan 8.240 nan 0.000 0.441 116 V N 2.463 122.423 119.914 0.076 0.000 2.530 116 V HA 0.163 4.283 4.120 -0.000 0.000 0.282 116 V C 0.950 177.016 176.094 -0.048 0.000 1.048 116 V CA -0.831 61.363 62.300 -0.177 0.000 0.997 116 V CB 0.970 32.573 31.823 -0.368 0.000 0.987 116 V HN 1.129 nan 8.190 nan 0.000 0.477 117 C N 5.631 124.913 119.300 -0.030 0.000 2.629 117 C HA 0.194 4.654 4.460 -0.000 0.000 0.410 117 C C 2.167 177.142 174.990 -0.026 0.000 1.339 117 C CA 0.337 59.355 59.018 -0.000 0.000 1.810 117 C CB -0.007 27.745 27.740 0.019 0.000 2.549 117 C HN 1.112 nan 8.230 nan 0.000 0.589 118 T N 2.842 117.389 114.554 -0.012 0.000 2.962 118 T HA -0.095 4.255 4.350 -0.000 0.000 0.270 118 T C 1.399 176.091 174.700 -0.014 0.000 1.088 118 T CA 1.720 63.811 62.100 -0.016 0.000 1.127 118 T CB -0.266 68.598 68.868 -0.006 0.000 0.883 118 T HN 0.609 nan 8.240 nan 0.000 0.493 119 V N 1.698 121.609 119.914 -0.006 0.000 2.300 119 V HA -0.055 4.065 4.120 -0.000 0.000 0.241 119 V C 3.206 179.297 176.094 -0.006 0.000 1.034 119 V CA 1.349 63.647 62.300 -0.003 0.000 1.021 119 V CB -0.801 31.024 31.823 0.004 0.000 0.662 119 V HN 0.866 nan 8.190 nan 0.000 0.458 120 C N 0.000 119.298 119.300 -0.004 0.000 2.634 120 C HA 0.598 5.058 4.460 -0.000 0.000 0.268 120 C C 2.061 177.038 174.990 -0.023 0.000 1.322 120 C CA -0.014 59.002 59.018 -0.005 0.000 1.737 120 C CB -0.304 27.442 27.740 0.011 0.000 1.976 120 C HN 0.985 nan 8.230 nan 0.000 0.547 121 G N 0.866 109.638 108.800 -0.046 0.000 2.179 121 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 121 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 121 G C -0.082 174.732 174.900 -0.143 0.000 0.977 121 G CA 0.671 45.715 45.100 -0.093 0.000 0.641 121 G HN 0.612 nan 8.290 nan 0.000 0.533 122 M N -0.981 118.570 119.600 -0.082 0.000 2.573 122 M HA 0.559 5.039 4.480 -0.000 0.000 0.309 122 M C 0.116 176.402 176.300 -0.024 0.000 1.202 122 M CA -0.922 54.340 55.300 -0.063 0.000 0.975 122 M CB 0.957 33.593 32.600 0.061 0.000 1.600 122 M HN 0.154 nan 8.290 nan 0.000 0.479 123 W N 1.413 122.820 121.300 0.179 0.000 2.251 123 W HA 0.164 4.824 4.660 -0.000 0.000 0.327 123 W C 0.210 176.863 176.519 0.223 0.000 1.361 123 W CA -0.210 57.271 57.345 0.227 0.000 1.234 123 W CB 0.008 29.680 29.460 0.354 0.000 1.212 123 W HN 0.332 nan 8.180 nan 0.000 0.557 124 K N 2.048 122.699 120.400 0.419 0.000 2.447 124 K HA 0.260 4.580 4.320 -0.000 0.000 0.281 124 K C 0.978 177.728 176.600 0.251 0.000 1.031 124 K CA 1.452 57.892 56.287 0.255 0.000 1.019 124 K CB 0.185 32.793 32.500 0.180 0.000 0.918 124 K HN 0.676 nan 8.250 nan 0.000 0.476 125 G N 2.896 111.767 108.800 0.119 0.000 2.199 125 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 125 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 125 G C -0.363 174.405 174.900 -0.221 0.000 0.982 125 G CA 0.169 45.222 45.100 -0.079 0.000 0.632 125 G HN 0.537 nan 8.290 nan 0.000 0.529 126 Y N -0.413 120.011 120.300 0.207 0.000 2.544 126 Y HA 0.502 5.052 4.550 -0.000 0.000 0.347 126 Y C 1.197 177.242 175.900 0.241 0.000 1.089 126 Y CA -0.053 58.183 58.100 0.227 0.000 1.230 126 Y CB 1.226 39.871 38.460 0.308 0.000 1.101 126 Y HN 0.960 nan 8.280 nan 0.000 0.641 127 G N -0.433 108.529 108.800 0.271 0.000 2.491 127 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.203 127 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.203 127 G C 0.147 175.135 174.900 0.147 0.000 1.052 127 G CA -0.398 44.828 45.100 0.210 0.000 0.675 127 G HN 0.592 nan 8.290 nan 0.000 0.504 128 C N 3.012 122.407 119.300 0.158 0.000 2.638 128 C HA 0.580 5.040 4.460 -0.000 0.000 0.410 128 C C 1.583 176.615 174.990 0.072 0.000 1.404 128 C CA 0.995 60.075 59.018 0.104 0.000 1.651 128 C CB -1.645 26.161 27.740 0.110 0.000 2.495 128 C HN 1.794 nan 8.230 nan 0.000 0.606 129 S N 0.000 115.732 115.700 0.053 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.223 58.200 0.039 0.000 1.107 129 S CB 0.000 63.219 63.200 0.032 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517