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 2ga6_1_M 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 0.000 177.588 177.584 0.007 0.000 1.274 9 A CA 0.000 52.057 52.037 0.033 0.000 0.836 9 A CB 0.000 19.034 19.000 0.057 0.000 0.831 10 N N 1.621 120.322 118.700 0.002 0.000 2.049 10 N HA -0.158 4.582 4.740 0.000 0.000 0.198 10 N C 1.786 177.264 175.510 -0.053 0.000 1.030 10 N CA 2.064 55.092 53.050 -0.036 0.000 0.870 10 N CB -0.540 37.928 38.487 -0.032 0.000 1.045 10 N HN 0.488 nan 8.380 nan 0.000 0.434 11 S N -0.109 115.579 115.700 -0.020 0.000 2.383 11 S HA -0.094 4.376 4.470 0.000 0.000 0.229 11 S C 1.973 176.576 174.600 0.005 0.000 1.030 11 S CA 1.414 59.612 58.200 -0.003 0.000 1.002 11 S CB -0.414 62.799 63.200 0.022 0.000 0.829 11 S HN 0.465 nan 8.310 nan 0.000 0.467 12 T N 1.861 116.414 114.554 -0.002 0.000 2.746 12 T HA -0.058 4.292 4.350 0.000 0.000 0.267 12 T C 1.944 176.631 174.700 -0.022 0.000 1.039 12 T CA 1.427 63.528 62.100 0.002 0.000 1.142 12 T CB -0.332 68.533 68.868 -0.004 0.000 0.866 12 T HN 0.270 nan 8.240 nan 0.000 0.444 13 V N 1.440 121.285 119.914 -0.115 0.000 2.323 13 V HA -0.023 4.098 4.120 0.000 0.000 0.244 13 V C 2.505 178.535 176.094 -0.106 0.000 1.041 13 V CA 1.209 63.368 62.300 -0.235 0.000 1.025 13 V CB -0.857 30.662 31.823 -0.507 0.000 0.656 13 V HN 0.394 nan 8.190 nan 0.000 0.451 14 L N 0.484 121.626 121.223 -0.135 0.000 2.079 14 L HA -0.179 4.161 4.340 0.000 0.000 0.210 14 L C 2.778 179.596 176.870 -0.088 0.000 1.081 14 L CA 1.836 56.581 54.840 -0.159 0.000 0.752 14 L CB -0.657 41.300 42.059 -0.170 0.000 0.896 14 L HN 0.444 nan 8.230 nan 0.000 0.433 15 S N -0.066 115.651 115.700 0.028 0.000 2.356 15 S HA -0.232 4.239 4.470 0.000 0.000 0.223 15 S C 2.001 176.751 174.600 0.250 0.000 1.032 15 S CA 1.197 59.494 58.200 0.162 0.000 1.005 15 S CB -0.360 62.976 63.200 0.228 0.000 0.867 15 S HN 0.400 nan 8.310 nan 0.000 0.449 16 F N 2.104 122.081 119.950 0.046 0.000 2.069 16 F HA -0.148 4.379 4.527 0.000 0.000 0.298 16 F C 2.484 178.303 175.800 0.031 0.000 1.113 16 F CA 1.609 59.640 58.000 0.052 0.000 1.214 16 F CB -1.160 37.829 39.000 -0.019 0.000 0.978 16 F HN 0.345 nan 8.300 nan 0.000 0.474 17 C N 0.604 119.763 119.300 -0.236 0.000 2.446 17 C HA 0.004 4.465 4.460 0.000 0.000 0.277 17 C C 3.164 177.979 174.990 -0.291 0.000 1.275 17 C CA 0.910 59.719 59.018 -0.349 0.000 1.727 17 C CB -1.865 25.720 27.740 -0.259 0.000 2.010 17 C HN 0.655 nan 8.230 nan 0.000 0.486 18 A N 0.272 122.913 122.820 -0.299 0.000 1.917 18 A HA -0.179 4.141 4.320 0.000 0.000 0.219 18 A C 1.645 178.940 177.584 -0.480 0.000 1.182 18 A CA 1.710 53.483 52.037 -0.440 0.000 0.633 18 A CB -0.810 17.799 19.000 -0.652 0.000 0.819 18 A HN 0.631 nan 8.150 nan 0.000 0.448 19 F N -0.223 119.680 119.950 -0.078 0.000 2.732 19 F HA 0.448 4.975 4.527 0.000 0.000 0.303 19 F C 1.354 177.097 175.800 -0.096 0.000 1.110 19 F CA -0.080 57.886 58.000 -0.057 0.000 1.355 19 F CB -0.026 38.960 39.000 -0.022 0.000 1.081 19 F HN 0.211 nan 8.300 nan 0.000 0.565 20 A N 0.425 123.203 122.820 -0.071 0.000 2.351 20 A HA 0.360 4.680 4.320 0.000 0.000 0.257 20 A C 1.509 179.062 177.584 -0.051 0.000 1.087 20 A CA -0.083 51.874 52.037 -0.134 0.000 0.798 20 A CB 0.462 19.273 19.000 -0.315 0.000 1.033 20 A HN 0.231 nan 8.150 nan 0.000 0.488 21 V N -1.333 118.565 119.914 -0.027 0.000 2.759 21 V HA 0.016 4.136 4.120 0.000 0.000 0.256 21 V C 0.454 176.549 176.094 0.002 0.000 1.080 21 V CA 2.012 64.313 62.300 0.001 0.000 1.101 21 V CB -0.634 31.194 31.823 0.007 0.000 0.698 21 V HN 0.762 nan 8.190 nan 0.000 0.477 22 D N -0.298 120.092 120.400 -0.016 0.000 2.330 22 D HA 0.355 4.995 4.640 0.000 0.000 0.249 22 D C -2.151 174.135 176.300 -0.024 0.000 1.306 22 D CA -1.950 52.055 54.000 0.008 0.000 0.956 22 D CB 1.979 42.788 40.800 0.015 0.000 1.261 22 D HN 0.015 nan 8.370 nan 0.000 0.544 23 P HA -0.170 nan 4.420 nan 0.000 0.216 23 P C 1.141 178.383 177.300 -0.096 0.000 1.157 23 P CA 1.818 64.846 63.100 -0.120 0.000 0.880 23 P CB 0.387 31.995 31.700 -0.154 0.000 0.791 24 A N -0.043 122.759 122.820 -0.031 0.000 1.841 24 A HA -0.263 4.058 4.320 0.000 0.000 0.216 24 A C 2.299 179.919 177.584 0.061 0.000 1.199 24 A CA 2.153 54.202 52.037 0.020 0.000 0.621 24 A CB -1.409 17.638 19.000 0.078 0.000 0.835 24 A HN 0.095 nan 8.150 nan 0.000 0.445 25 K N -0.423 120.002 120.400 0.041 0.000 2.113 25 K HA -0.183 4.137 4.320 0.000 0.000 0.208 25 K C 2.138 178.771 176.600 0.055 0.000 1.047 25 K CA 1.397 57.708 56.287 0.039 0.000 0.928 25 K CB -0.343 32.173 32.500 0.026 0.000 0.716 25 K HN 0.408 nan 8.250 nan 0.000 0.446 26 A N 0.368 123.200 122.820 0.021 0.000 1.877 26 A HA -0.210 4.110 4.320 0.000 0.000 0.216 26 A C 2.061 179.777 177.584 0.221 0.000 1.186 26 A CA 1.489 53.535 52.037 0.014 0.000 0.620 26 A CB -0.897 17.927 19.000 -0.294 0.000 0.822 26 A HN 0.559 nan 8.150 nan 0.000 0.443 27 Y N 0.707 121.025 120.300 0.030 0.000 2.181 27 Y HA -0.167 4.383 4.550 0.000 0.000 0.288 27 Y C 2.312 178.305 175.900 0.156 0.000 1.146 27 Y CA 1.959 60.123 58.100 0.106 0.000 1.164 27 Y CB -0.445 38.010 38.460 -0.008 0.000 0.982 27 Y HN 0.377 nan 8.280 nan 0.000 0.515 28 K N -0.011 120.404 120.400 0.024 0.000 2.032 28 K HA -0.225 4.095 4.320 0.000 0.000 0.209 28 K C 1.642 178.221 176.600 -0.035 0.000 1.048 28 K CA 2.179 58.415 56.287 -0.085 0.000 0.927 28 K CB -0.284 32.200 32.500 -0.026 0.000 0.712 28 K HN 0.248 nan 8.250 nan 0.000 0.441 29 D N -0.449 119.995 120.400 0.072 0.000 2.104 29 D HA -0.193 4.447 4.640 0.000 0.000 0.194 29 D C 1.645 178.016 176.300 0.118 0.000 0.994 29 D CA 1.218 55.279 54.000 0.103 0.000 0.830 29 D CB -0.392 40.515 40.800 0.179 0.000 0.959 29 D HN 0.283 nan 8.370 nan 0.000 0.452 30 Y N 1.318 121.676 120.300 0.097 0.000 2.069 30 Y HA -0.254 4.296 4.550 0.000 0.000 0.278 30 Y C 2.024 177.896 175.900 -0.047 0.000 1.175 30 Y CA 1.567 59.710 58.100 0.071 0.000 1.134 30 Y CB -0.638 37.950 38.460 0.213 0.000 0.965 30 Y HN -0.023 nan 8.280 nan 0.000 0.498 31 L N -0.228 120.847 121.223 -0.248 0.000 2.012 31 L HA -0.252 4.088 4.340 0.000 0.000 0.210 31 L C 2.834 179.551 176.870 -0.254 0.000 1.073 31 L CA 1.285 55.905 54.840 -0.366 0.000 0.748 31 L CB -1.128 40.702 42.059 -0.381 0.000 0.891 31 L HN 0.381 nan 8.230 nan 0.000 0.431 32 A N -0.609 122.113 122.820 -0.162 0.000 1.940 32 A HA -0.204 4.116 4.320 0.000 0.000 0.219 32 A C 2.362 179.878 177.584 -0.115 0.000 1.176 32 A CA 2.132 54.103 52.037 -0.110 0.000 0.631 32 A CB -0.608 18.354 19.000 -0.062 0.000 0.814 32 A HN 0.416 nan 8.150 nan 0.000 0.446 33 S N -1.555 114.066 115.700 -0.131 0.000 2.603 33 S HA 0.312 4.782 4.470 0.000 0.000 0.229 33 S C 1.401 175.894 174.600 -0.178 0.000 0.972 33 S CA 0.970 59.094 58.200 -0.127 0.000 0.935 33 S CB -0.139 62.999 63.200 -0.104 0.000 0.769 33 S HN 1.677 nan 8.310 nan 0.000 0.536 34 G N 1.000 109.661 108.800 -0.232 0.000 2.159 34 G HA2 -0.150 3.810 3.960 0.000 0.000 0.227 34 G HA3 -0.150 3.810 3.960 0.000 0.000 0.227 34 G C 0.314 175.010 174.900 -0.341 0.000 0.986 34 G CA -0.400 44.564 45.100 -0.227 0.000 0.651 34 G HN 0.813 nan 8.290 nan 0.000 0.523 35 G N -0.336 108.068 108.800 -0.661 0.000 2.484 35 G HA2 0.405 4.365 3.960 0.000 0.000 0.235 35 G HA3 0.405 4.365 3.960 0.000 0.000 0.235 35 G C 0.266 174.838 174.900 -0.546 0.000 1.282 35 G CA 0.673 45.101 45.100 -1.120 0.000 0.857 35 G HN 0.752 nan 8.290 nan 0.000 0.571 36 Q N 1.981 121.711 119.800 -0.116 0.000 2.304 36 Q HA 0.216 4.556 4.340 0.000 0.000 0.260 36 Q C -2.165 174.005 176.000 0.283 0.000 0.965 36 Q CA -1.445 54.407 55.803 0.082 0.000 0.898 36 Q CB 0.772 29.576 28.738 0.111 0.000 1.196 36 Q HN 0.205 nan 8.270 nan 0.000 0.402 37 P HA -0.046 nan 4.420 nan 0.000 0.265 37 P C -0.568 176.882 177.300 0.250 0.000 1.187 37 P CA 0.321 63.594 63.100 0.289 0.000 0.766 37 P CB 0.391 32.183 31.700 0.153 0.000 0.820 38 I N 1.572 122.290 120.570 0.247 0.000 2.880 38 I HA -0.036 4.134 4.170 0.000 0.000 0.296 38 I C 1.507 177.648 176.117 0.040 0.000 1.220 38 I CA 0.919 62.253 61.300 0.056 0.000 1.435 38 I CB 0.076 38.004 38.000 -0.121 0.000 1.339 38 I HN 0.467 nan 8.210 nan 0.000 0.583 39 T N 1.218 115.789 114.554 0.027 0.000 2.819 39 T HA 0.381 4.731 4.350 0.000 0.000 0.271 39 T C 0.356 175.071 174.700 0.025 0.000 0.986 39 T CA -0.728 61.393 62.100 0.036 0.000 0.989 39 T CB 1.188 70.084 68.868 0.048 0.000 1.396 39 T HN 0.627 nan 8.240 nan 0.000 0.597 40 N N -1.054 117.674 118.700 0.047 0.000 2.780 40 N HA -0.133 4.607 4.740 0.000 0.000 0.248 40 N C -0.709 174.839 175.510 0.062 0.000 1.102 40 N CA 0.410 53.490 53.050 0.049 0.000 0.697 40 N CB -2.463 36.041 38.487 0.028 0.000 1.028 40 N HN 0.760 nan 8.380 nan 0.000 0.554 41 C N 0.888 120.249 119.300 0.102 0.000 2.325 41 C HA 0.510 4.970 4.460 0.000 0.000 0.347 41 C C 1.653 176.788 174.990 0.241 0.000 1.263 41 C CA -1.362 57.743 59.018 0.146 0.000 1.806 41 C CB 0.110 27.920 27.740 0.117 0.000 2.405 41 C HN 0.294 nan 8.230 nan 0.000 0.537 42 V N 2.361 122.384 119.914 0.182 0.000 2.872 42 V HA 0.313 4.433 4.120 0.000 0.000 0.307 42 V C -0.090 176.091 176.094 0.146 0.000 1.072 42 V CA 0.054 62.438 62.300 0.140 0.000 1.148 42 V CB 0.191 32.075 31.823 0.101 0.000 0.954 42 V HN 0.858 nan 8.190 nan 0.000 0.490 43 K N 4.363 124.764 120.400 0.002 0.000 2.259 43 K HA 0.638 4.958 4.320 0.000 0.000 0.252 43 K C -0.803 175.739 176.600 -0.097 0.000 0.936 43 K CA -0.973 55.197 56.287 -0.196 0.000 0.810 43 K CB 1.772 34.096 32.500 -0.293 0.000 1.143 43 K HN 0.638 nan 8.250 nan 0.000 0.427 44 M N 3.115 122.655 119.600 -0.099 0.000 2.209 44 M HA 0.168 4.648 4.480 0.000 0.000 0.355 44 M C -0.081 176.158 176.300 -0.102 0.000 1.171 44 M CA -0.999 54.271 55.300 -0.050 0.000 1.069 44 M CB 0.531 33.118 32.600 -0.020 0.000 1.622 44 M HN 0.389 nan 8.290 nan 0.000 0.459 45 L N 5.679 126.842 121.223 -0.100 0.000 2.533 45 L HA 0.236 4.576 4.340 0.000 0.000 0.239 45 L C 0.009 176.802 176.870 -0.129 0.000 1.376 45 L CA -0.420 54.338 54.840 -0.137 0.000 1.240 45 L CB -1.084 40.914 42.059 -0.102 0.000 1.487 45 L HN 0.868 nan 8.230 nan 0.000 0.419 46 C N 0.340 119.567 119.300 -0.122 0.000 2.520 46 C HA 0.580 5.040 4.460 0.000 0.000 0.376 46 C C 1.554 176.502 174.990 -0.070 0.000 1.268 46 C CA -0.043 58.934 59.018 -0.070 0.000 2.414 46 C CB 0.463 28.200 27.740 -0.005 0.000 2.521 46 C HN 0.797 nan 8.230 nan 0.000 0.618 47 T N -0.131 114.403 114.554 -0.034 0.000 4.475 47 T HA 0.128 4.478 4.350 0.000 0.000 0.254 47 T C 0.517 175.252 174.700 0.057 0.000 1.160 47 T CA 0.069 62.159 62.100 -0.018 0.000 1.091 47 T CB -1.670 67.186 68.868 -0.020 0.000 1.377 47 T HN 0.854 nan 8.240 nan 0.000 1.057 48 H N 2.607 121.649 119.070 -0.047 0.000 4.711 48 H HA -0.093 4.463 4.556 0.000 0.000 0.159 48 H C 0.936 176.250 175.328 -0.024 0.000 0.494 48 H CA 0.670 56.695 56.048 -0.038 0.000 1.285 48 H CB -0.294 29.446 29.762 -0.036 0.000 1.443 48 H HN 0.823 nan 8.280 nan 0.000 0.904 49 T N -1.367 113.228 114.554 0.067 0.000 3.502 49 T HA 0.168 4.518 4.350 0.000 0.000 0.310 49 T C 1.159 175.863 174.700 0.007 0.000 0.902 49 T CA -0.084 62.033 62.100 0.029 0.000 0.964 49 T CB 0.307 69.190 68.868 0.025 0.000 1.200 49 T HN 0.464 nan 8.240 nan 0.000 0.599 50 G N 1.945 110.744 108.800 -0.002 0.000 2.466 50 G HA2 0.306 4.266 3.960 0.000 0.000 0.279 50 G HA3 0.306 4.266 3.960 0.000 0.000 0.279 50 G C 1.210 176.106 174.900 -0.006 0.000 1.410 50 G CA 0.574 45.669 45.100 -0.008 0.000 1.065 50 G HN 0.497 nan 8.290 nan 0.000 0.547 51 T N -3.971 110.580 114.554 -0.005 0.000 3.100 51 T HA 0.338 4.688 4.350 0.000 0.000 0.253 51 T C 1.847 176.547 174.700 -0.000 0.000 1.118 51 T CA 1.016 63.115 62.100 -0.002 0.000 1.058 51 T CB 0.099 68.965 68.868 -0.004 0.000 0.953 51 T HN 2.146 nan 8.240 nan 0.000 0.515 52 G N 1.157 109.957 108.800 -0.001 0.000 2.184 52 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 52 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 52 G C 0.043 174.947 174.900 0.007 0.000 0.975 52 G CA -0.008 45.099 45.100 0.011 0.000 0.642 52 G HN 0.632 nan 8.290 nan 0.000 0.536 53 Q N -0.241 119.550 119.800 -0.015 0.000 2.349 53 Q HA 0.425 4.765 4.340 0.000 0.000 0.287 53 Q C 1.770 177.713 176.000 -0.095 0.000 1.044 53 Q CA 0.620 56.387 55.803 -0.059 0.000 0.918 53 Q CB 0.761 29.471 28.738 -0.047 0.000 1.242 53 Q HN 0.636 nan 8.270 nan 0.000 0.405 54 A N 4.009 126.666 122.820 -0.271 0.000 1.865 54 A HA -0.092 4.228 4.320 0.000 0.000 0.217 54 A C 0.945 178.419 177.584 -0.183 0.000 1.191 54 A CA 1.195 52.932 52.037 -0.499 0.000 0.623 54 A CB 0.071 18.241 19.000 -1.384 0.000 0.826 54 A HN 0.686 nan 8.150 nan 0.000 0.444 55 I N 0.230 120.699 120.570 -0.168 0.000 2.447 55 I HA 0.396 4.566 4.170 0.000 0.000 0.287 55 I C -0.247 175.879 176.117 0.014 0.000 1.023 55 I CA -0.314 60.974 61.300 -0.020 0.000 1.083 55 I CB 2.244 40.218 38.000 -0.043 0.000 1.245 55 I HN 0.331 nan 8.210 nan 0.000 0.434 56 T N 1.340 115.950 114.554 0.094 0.000 2.887 56 T HA 0.368 4.718 4.350 0.000 0.000 0.292 56 T C 0.732 175.555 174.700 0.204 0.000 1.087 56 T CA -0.610 61.557 62.100 0.112 0.000 1.009 56 T CB 1.847 70.772 68.868 0.095 0.000 1.203 56 T HN 0.320 nan 8.240 nan 0.000 0.518 57 V N -1.398 118.620 119.914 0.173 0.000 3.306 57 V HA 0.317 4.437 4.120 0.000 0.000 0.264 57 V C 0.737 177.053 176.094 0.370 0.000 1.149 57 V CA 1.034 63.467 62.300 0.221 0.000 1.143 57 V CB -1.707 30.188 31.823 0.119 0.000 0.767 57 V HN 1.281 nan 8.190 nan 0.000 0.476 58 T N -3.966 110.729 114.554 0.234 0.000 2.868 58 T HA 0.567 4.917 4.350 0.000 0.000 0.306 58 T C -3.426 171.120 174.700 -0.257 0.000 1.224 58 T CA -1.937 60.080 62.100 -0.140 0.000 1.012 58 T CB 1.646 70.454 68.868 -0.099 0.000 1.221 58 T HN 0.005 nan 8.240 nan 0.000 0.499 59 P HA 0.208 nan 4.420 nan 0.000 0.262 59 P C 0.013 177.258 177.300 -0.092 0.000 1.182 59 P CA 0.319 63.258 63.100 -0.269 0.000 0.761 59 P CB 0.246 31.776 31.700 -0.282 0.000 0.795 60 E N 1.339 121.528 120.200 -0.017 0.000 2.921 60 E HA 0.190 4.540 4.350 0.000 0.000 0.203 60 E C 0.090 176.680 176.600 -0.018 0.000 0.975 60 E CA -0.386 56.009 56.400 -0.009 0.000 1.225 60 E CB 0.579 30.283 29.700 0.008 0.000 1.048 60 E HN 0.397 nan 8.360 nan 0.000 0.477 61 A N 2.135 124.927 122.820 -0.047 0.000 2.511 61 A HA 0.223 4.544 4.320 0.000 0.000 0.242 61 A C 0.681 178.169 177.584 -0.161 0.000 1.069 61 A CA -0.148 51.797 52.037 -0.154 0.000 0.763 61 A CB -0.056 18.704 19.000 -0.400 0.000 1.001 61 A HN 0.267 nan 8.150 nan 0.000 0.498 62 N N 1.838 120.461 118.700 -0.128 0.000 2.593 62 N HA 0.286 5.026 4.740 0.000 0.000 0.304 62 N C 0.821 176.268 175.510 -0.104 0.000 1.296 62 N CA -0.648 52.357 53.050 -0.075 0.000 0.950 62 N CB -0.015 38.458 38.487 -0.023 0.000 1.127 62 N HN 0.370 nan 8.380 nan 0.000 0.587 63 M N -0.453 119.127 119.600 -0.035 0.000 2.267 63 M HA -0.070 4.411 4.480 0.000 0.000 0.263 63 M C -0.171 176.118 176.300 -0.019 0.000 1.063 63 M CA 1.381 56.674 55.300 -0.011 0.000 1.090 63 M CB -0.995 31.613 32.600 0.013 0.000 1.392 63 M HN 0.541 nan 8.290 nan 0.000 0.422 64 D N 0.559 120.946 120.400 -0.022 0.000 2.427 64 D HA 0.187 4.827 4.640 0.000 0.000 0.224 64 D C 0.190 176.471 176.300 -0.032 0.000 1.157 64 D CA 0.179 54.176 54.000 -0.004 0.000 0.828 64 D CB 0.478 41.298 40.800 0.034 0.000 0.974 64 D HN 0.455 nan 8.370 nan 0.000 0.498 65 Q N -0.246 119.484 119.800 -0.116 0.000 2.615 65 Q HA 0.446 4.786 4.340 0.000 0.000 0.298 65 Q C -0.583 175.252 176.000 -0.275 0.000 1.023 65 Q CA -0.890 54.831 55.803 -0.138 0.000 0.768 65 Q CB 2.378 31.063 28.738 -0.089 0.000 1.500 65 Q HN -0.163 nan 8.270 nan 0.000 0.441 66 E N 0.495 120.623 120.200 -0.119 0.000 2.238 66 E HA 0.464 4.814 4.350 0.000 0.000 0.267 66 E C -1.302 175.259 176.600 -0.065 0.000 0.887 66 E CA -0.473 55.865 56.400 -0.104 0.000 0.769 66 E CB 2.424 32.093 29.700 -0.053 0.000 1.187 66 E HN 0.393 nan 8.360 nan 0.000 0.416 67 S N 2.302 117.941 115.700 -0.101 0.000 2.433 67 S HA 0.553 5.023 4.470 0.000 0.000 0.310 67 S C -0.772 173.757 174.600 -0.118 0.000 1.097 67 S CA -0.517 57.692 58.200 0.015 0.000 1.103 67 S CB 0.083 63.322 63.200 0.065 0.000 0.992 67 S HN 0.230 nan 8.310 nan 0.000 0.469 68 F N 0.795 120.831 119.950 0.142 0.000 2.541 68 F HA 0.614 5.141 4.527 -0.000 0.000 0.331 68 F C 1.083 176.978 175.800 0.159 0.000 1.057 68 F CA -1.087 56.989 58.000 0.127 0.000 0.975 68 F CB 0.822 39.868 39.000 0.076 0.000 1.246 68 F HN 0.562 nan 8.300 nan 0.000 0.484 69 G N 0.434 109.422 108.800 0.313 0.000 2.360 69 G HA2 0.381 4.341 3.960 0.000 0.000 0.279 69 G HA3 0.381 4.341 3.960 0.000 0.000 0.279 69 G C 0.924 175.876 174.900 0.086 0.000 1.189 69 G CA -0.036 45.152 45.100 0.146 0.000 0.941 69 G HN 0.964 nan 8.290 nan 0.000 0.445 70 G N 2.840 111.639 108.800 -0.003 0.000 2.574 70 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 70 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 70 G C 2.042 176.938 174.900 -0.006 0.000 1.173 70 G CA 1.692 46.797 45.100 0.008 0.000 0.772 70 G HN 1.026 nan 8.290 nan 0.000 0.585 71 A N 0.838 123.638 122.820 -0.034 0.000 2.024 71 A HA -0.019 4.301 4.320 0.000 0.000 0.220 71 A C 2.661 180.229 177.584 -0.027 0.000 1.164 71 A CA 2.569 54.587 52.037 -0.031 0.000 0.643 71 A CB -0.645 18.339 19.000 -0.026 0.000 0.806 71 A HN 0.971 nan 8.150 nan 0.000 0.451 72 S N -2.041 113.661 115.700 0.003 0.000 2.555 72 S HA -0.060 4.410 4.470 0.000 0.000 0.230 72 S C 1.439 176.021 174.600 -0.031 0.000 0.978 72 S CA 1.017 59.220 58.200 0.005 0.000 0.934 72 S CB -0.798 62.442 63.200 0.067 0.000 0.766 72 S HN 0.569 nan 8.310 nan 0.000 0.533 73 C N 0.354 119.630 119.300 -0.040 0.000 2.800 73 C HA 0.412 4.872 4.460 0.000 0.000 0.379 73 C C 1.602 176.534 174.990 -0.097 0.000 1.304 73 C CA -0.888 58.078 59.018 -0.086 0.000 1.960 73 C CB -0.928 26.765 27.740 -0.078 0.000 2.599 73 C HN 0.776 nan 8.230 nan 0.000 0.578 74 c N 3.470 122.028 118.600 -0.071 0.000 2.616 74 c HA 0.171 4.741 4.570 0.000 0.000 0.402 74 c C 1.985 175.977 174.090 -0.163 0.000 1.436 74 c CA -0.170 56.114 56.329 -0.075 0.000 1.521 74 c CB -1.617 40.854 42.510 -0.064 0.000 2.413 74 c HN 0.635 nan 8.230 nan 0.000 0.617 75 L N 6.162 127.229 121.223 -0.259 0.000 2.079 75 L HA -0.044 4.296 4.340 0.000 0.000 0.210 75 L C 1.845 178.435 176.870 -0.467 0.000 1.081 75 L CA 2.122 56.695 54.840 -0.444 0.000 0.752 75 L CB -0.849 40.842 42.059 -0.613 0.000 0.896 75 L HN 0.857 nan 8.230 nan 0.000 0.433 76 Y N -1.797 118.408 120.300 -0.158 0.000 2.200 76 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 76 Y C 2.721 178.557 175.900 -0.108 0.000 1.137 76 Y CA 1.369 59.412 58.100 -0.096 0.000 1.163 76 Y CB -1.157 37.294 38.460 -0.015 0.000 0.988 76 Y HN 0.250 nan 8.280 nan 0.000 0.518 77 c N -0.051 118.523 118.600 -0.043 0.000 2.432 77 c HA -0.145 4.426 4.570 0.000 0.000 0.277 77 c C 2.743 176.714 174.090 -0.199 0.000 1.249 77 c CA 0.754 57.045 56.329 -0.063 0.000 1.725 77 c CB -0.758 41.700 42.510 -0.087 0.000 2.028 77 c HN 0.462 nan 8.230 nan 0.000 0.477 78 R N 0.077 120.420 120.500 -0.262 0.000 2.096 78 R HA -0.093 4.247 4.340 0.000 0.000 0.235 78 R C 1.858 177.830 176.300 -0.547 0.000 1.127 78 R CA 1.222 57.098 56.100 -0.373 0.000 0.968 78 R CB -1.277 28.846 30.300 -0.296 0.000 0.861 78 R HN 0.515 nan 8.270 nan 0.000 0.440 79 C N 0.008 119.068 119.300 -0.400 0.000 2.576 79 C HA 0.096 4.556 4.460 0.000 0.000 0.267 79 C C 0.142 175.002 174.990 -0.216 0.000 1.364 79 C CA -0.433 58.386 59.018 -0.332 0.000 1.723 79 C CB -1.443 26.131 27.740 -0.277 0.000 1.778 79 C HN 0.528 nan 8.230 nan 0.000 0.572 80 H N 0.395 119.449 119.070 -0.028 0.000 2.756 80 H HA -0.164 4.392 4.556 0.000 0.000 0.315 80 H C -0.056 175.280 175.328 0.013 0.000 1.210 80 H CA 1.534 57.585 56.048 0.006 0.000 1.150 80 H CB -2.058 27.691 29.762 -0.022 0.000 1.463 80 H HN 0.682 nan 8.280 nan 0.000 0.427 81 I N -3.269 117.394 120.570 0.154 0.000 3.145 81 I HA 0.536 4.706 4.170 0.000 0.000 0.313 81 I C 0.292 176.528 176.117 0.198 0.000 1.122 81 I CA -1.259 60.116 61.300 0.124 0.000 0.987 81 I CB 2.021 40.061 38.000 0.067 0.000 1.236 81 I HN -0.299 nan 8.210 nan 0.000 0.453 82 D N 1.047 121.488 120.400 0.068 0.000 2.363 82 D HA 0.230 4.871 4.640 0.000 0.000 0.240 82 D C -0.578 175.692 176.300 -0.049 0.000 1.236 82 D CA 0.447 54.389 54.000 -0.096 0.000 0.927 82 D CB 0.365 41.126 40.800 -0.065 0.000 1.150 82 D HN 0.616 nan 8.370 nan 0.000 0.458 83 H N -0.945 118.046 119.070 -0.131 0.000 2.616 83 H HA 0.303 4.859 4.556 0.000 0.000 0.353 83 H C -1.318 173.686 175.328 -0.541 0.000 1.170 83 H CA -1.525 54.223 56.048 -0.501 0.000 1.212 83 H CB 1.452 31.001 29.762 -0.356 0.000 1.653 83 H HN 0.215 nan 8.280 nan 0.000 0.537 84 P HA -0.014 nan 4.420 nan 0.000 0.200 84 P C -0.405 176.732 177.300 -0.273 0.000 1.204 84 P CA 0.186 63.077 63.100 -0.347 0.000 0.886 84 P CB 0.304 31.813 31.700 -0.319 0.000 0.718 90 c N 3.663 122.355 118.600 0.155 0.000 1.216 90 c HA -0.146 4.424 4.570 0.000 0.000 0.484 90 c C 1.286 175.378 174.090 0.003 0.000 1.217 90 c CA 0.258 56.525 56.329 -0.104 0.000 2.255 90 c CB -1.641 40.605 42.510 -0.440 0.000 3.221 90 c HN 0.808 nan 8.230 nan 0.000 0.242 91 D N 2.943 123.361 120.400 0.029 0.000 2.488 91 D HA -0.070 4.570 4.640 0.000 0.000 0.260 91 D C 1.117 177.428 176.300 0.019 0.000 1.273 91 D CA 0.354 54.374 54.000 0.033 0.000 0.912 91 D CB -0.177 40.639 40.800 0.027 0.000 0.982 91 D HN 0.843 nan 8.370 nan 0.000 0.492 92 L N -0.945 120.282 121.223 0.007 0.000 2.467 92 L HA 0.111 4.451 4.340 0.000 0.000 0.213 92 L C 1.422 178.269 176.870 -0.038 0.000 1.053 92 L CA -0.361 54.481 54.840 0.003 0.000 0.847 92 L CB -0.035 42.036 42.059 0.020 0.000 1.075 92 L HN -0.101 nan 8.230 nan 0.000 0.479 93 K N 1.033 121.413 120.400 -0.034 0.000 2.491 93 K HA 0.073 4.393 4.320 0.000 0.000 0.279 93 K C 1.004 177.563 176.600 -0.068 0.000 1.026 93 K CA 1.063 57.323 56.287 -0.045 0.000 1.070 93 K CB 0.223 32.718 32.500 -0.009 0.000 0.887 93 K HN 0.319 nan 8.250 nan 0.000 0.481 94 G N 3.016 111.740 108.800 -0.127 0.000 2.225 94 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 94 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 94 G C -0.049 174.687 174.900 -0.272 0.000 0.988 94 G CA 0.270 45.278 45.100 -0.154 0.000 0.625 94 G HN 0.564 nan 8.290 nan 0.000 0.527 95 K N -0.827 119.394 120.400 -0.299 0.000 2.354 95 K HA 0.731 5.051 4.320 0.000 0.000 0.238 95 K C -0.952 175.302 176.600 -0.577 0.000 1.068 95 K CA -0.702 55.402 56.287 -0.306 0.000 0.925 95 K CB 0.986 33.445 32.500 -0.068 0.000 1.286 95 K HN 0.159 nan 8.250 nan 0.000 0.500 96 Y N -0.468 119.876 120.300 0.073 0.000 2.391 96 Y HA 0.309 4.859 4.550 -0.000 0.000 0.341 96 Y C -0.321 175.656 175.900 0.129 0.000 0.965 96 Y CA -1.046 57.114 58.100 0.099 0.000 1.067 96 Y CB 1.892 40.398 38.460 0.076 0.000 1.199 96 Y HN -0.001 nan 8.280 nan 0.000 0.450 97 V N 3.518 123.618 119.914 0.310 0.000 2.370 97 V HA 0.307 4.427 4.120 0.000 0.000 0.279 97 V C -0.589 175.735 176.094 0.383 0.000 1.029 97 V CA -0.940 61.558 62.300 0.331 0.000 0.870 97 V CB 1.312 33.329 31.823 0.323 0.000 0.984 97 V HN 0.631 nan 8.190 nan 0.000 0.451 98 Q N 4.680 124.689 119.800 0.348 0.000 2.389 98 Q HA 0.443 4.783 4.340 0.000 0.000 0.244 98 Q C -0.503 175.690 176.000 0.322 0.000 1.056 98 Q CA 0.051 56.025 55.803 0.284 0.000 0.908 98 Q CB 0.682 29.527 28.738 0.179 0.000 1.273 98 Q HN 0.495 nan 8.270 nan 0.000 0.471 99 I N 4.546 125.214 120.570 0.164 0.000 2.396 99 I HA 0.321 4.491 4.170 0.000 0.000 0.292 99 I C -2.126 173.809 176.117 -0.303 0.000 0.999 99 I CA -2.833 58.297 61.300 -0.283 0.000 1.310 99 I CB 1.183 38.993 38.000 -0.316 0.000 1.404 99 I HN 0.305 nan 8.210 nan 0.000 0.496 100 P HA 0.075 nan 4.420 nan 0.000 0.267 100 P C 0.874 178.050 177.300 -0.208 0.000 1.209 100 P CA 0.245 63.175 63.100 -0.284 0.000 0.763 100 P CB 0.462 31.959 31.700 -0.338 0.000 0.816 101 T N 1.293 115.806 114.554 -0.069 0.000 2.649 101 T HA -0.243 4.107 4.350 0.000 0.000 0.268 101 T C 1.736 176.424 174.700 -0.019 0.000 1.036 101 T CA 2.511 64.599 62.100 -0.020 0.000 1.157 101 T CB -1.302 67.572 68.868 0.010 0.000 0.861 101 T HN 0.580 nan 8.240 nan 0.000 0.445 102 T N -0.534 114.018 114.554 -0.002 0.000 2.869 102 T HA -0.129 4.221 4.350 0.000 0.000 0.270 102 T C 1.803 176.500 174.700 -0.005 0.000 1.082 102 T CA 1.266 63.379 62.100 0.022 0.000 1.123 102 T CB -0.961 67.951 68.868 0.074 0.000 0.856 102 T HN 0.524 nan 8.240 nan 0.000 0.499 103 C N 1.121 120.362 119.300 -0.099 0.000 3.104 103 C HA 0.757 5.217 4.460 0.000 0.000 0.284 103 C C 2.738 177.621 174.990 -0.178 0.000 1.326 103 C CA -0.789 58.144 59.018 -0.141 0.000 1.725 103 C CB -1.170 26.411 27.740 -0.265 0.000 2.156 103 C HN 0.694 nan 8.230 nan 0.000 0.638 104 A N 2.407 125.168 122.820 -0.098 0.000 2.234 104 A HA -0.205 4.115 4.320 0.000 0.000 0.216 104 A C 1.799 179.407 177.584 0.041 0.000 1.167 104 A CA 1.829 53.879 52.037 0.022 0.000 0.698 104 A CB -0.818 18.285 19.000 0.171 0.000 0.779 104 A HN 0.902 nan 8.150 nan 0.000 0.475 105 N N -1.557 117.147 118.700 0.007 0.000 2.457 105 N HA -0.038 4.702 4.740 0.000 0.000 0.180 105 N C 0.224 175.737 175.510 0.004 0.000 1.050 105 N CA 0.879 53.944 53.050 0.025 0.000 0.906 105 N CB 0.015 38.517 38.487 0.025 0.000 0.968 105 N HN 0.243 nan 8.380 nan 0.000 0.445 106 D N -0.319 120.061 120.400 -0.033 0.000 2.613 106 D HA 0.286 4.926 4.640 0.000 0.000 0.312 106 D C -2.046 174.213 176.300 -0.068 0.000 1.202 106 D CA -2.414 51.582 54.000 -0.007 0.000 0.825 106 D CB 1.005 41.829 40.800 0.040 0.000 1.113 106 D HN -0.099 nan 8.370 nan 0.000 0.502 107 P HA -0.197 nan 4.420 nan 0.000 0.213 107 P C 1.674 178.876 177.300 -0.163 0.000 1.170 107 P CA 0.758 63.619 63.100 -0.398 0.000 0.902 107 P CB 0.346 31.570 31.700 -0.793 0.000 0.789 108 V N -0.049 119.794 119.914 -0.120 0.000 2.282 108 V HA -0.257 3.863 4.120 0.000 0.000 0.249 108 V C 2.575 178.691 176.094 0.037 0.000 1.057 108 V CA 2.629 64.879 62.300 -0.084 0.000 1.032 108 V CB -1.973 29.742 31.823 -0.181 0.000 0.645 108 V HN 0.235 nan 8.190 nan 0.000 0.447 109 G N -1.568 107.357 108.800 0.208 0.000 2.422 109 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 109 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 109 G C 1.496 176.397 174.900 0.001 0.000 1.140 109 G CA 0.748 45.978 45.100 0.217 0.000 0.775 109 G HN 0.459 nan 8.290 nan 0.000 0.545 110 F N 2.816 122.660 119.950 -0.178 0.000 2.046 110 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 110 F C 3.117 178.680 175.800 -0.395 0.000 1.123 110 F CA 2.536 60.334 58.000 -0.335 0.000 1.199 110 F CB -0.723 37.999 39.000 -0.464 0.000 0.972 110 F HN 0.225 nan 8.300 nan 0.000 0.474 111 T N -0.838 113.559 114.554 -0.262 0.000 2.803 111 T HA -0.220 4.130 4.350 0.000 0.000 0.269 111 T C 2.161 176.762 174.700 -0.165 0.000 1.052 111 T CA 1.741 63.702 62.100 -0.231 0.000 1.136 111 T CB -1.025 67.876 68.868 0.056 0.000 0.864 111 T HN 0.398 nan 8.240 nan 0.000 0.467 112 L N 0.204 121.357 121.223 -0.116 0.000 1.994 112 L HA 0.011 4.351 4.340 0.000 0.000 0.208 112 L C 3.314 180.119 176.870 -0.110 0.000 1.071 112 L CA 1.569 56.379 54.840 -0.050 0.000 0.745 112 L CB -0.421 41.644 42.059 0.009 0.000 0.892 112 L HN 0.186 nan 8.230 nan 0.000 0.431 113 R N -0.421 119.951 120.500 -0.212 0.000 2.235 113 R HA 0.019 4.359 4.340 0.000 0.000 0.213 113 R C 0.164 176.288 176.300 -0.293 0.000 1.059 113 R CA 0.310 56.271 56.100 -0.230 0.000 0.997 113 R CB -0.095 30.057 30.300 -0.246 0.000 0.884 113 R HN 0.437 nan 8.270 nan 0.000 0.462 114 N N 0.037 118.462 118.700 -0.458 0.000 2.362 114 N HA 0.236 4.976 4.740 0.000 0.000 0.299 114 N C -0.857 174.692 175.510 0.064 0.000 1.170 114 N CA -0.218 52.614 53.050 -0.364 0.000 0.825 114 N CB 2.188 40.061 38.487 -1.022 0.000 1.299 114 N HN -0.215 nan 8.380 nan 0.000 0.502 115 T N 0.302 115.000 114.554 0.240 0.000 2.823 115 T HA 0.364 4.714 4.350 0.000 0.000 0.279 115 T C 0.080 174.989 174.700 0.348 0.000 0.998 115 T CA -0.526 61.741 62.100 0.279 0.000 0.994 115 T CB 1.652 70.603 68.868 0.138 0.000 0.960 115 T HN 0.061 nan 8.240 nan 0.000 0.448 116 V N 2.211 122.184 119.914 0.098 0.000 2.465 116 V HA 0.202 4.322 4.120 0.000 0.000 0.279 116 V C 0.880 176.934 176.094 -0.067 0.000 1.045 116 V CA -0.976 61.215 62.300 -0.182 0.000 0.938 116 V CB 1.127 32.692 31.823 -0.431 0.000 0.986 116 V HN 1.135 nan 8.190 nan 0.000 0.467 117 C N 5.527 124.799 119.300 -0.047 0.000 2.633 117 C HA 0.133 4.593 4.460 0.000 0.000 0.415 117 C C 2.204 177.170 174.990 -0.041 0.000 1.393 117 C CA 0.501 59.510 59.018 -0.015 0.000 1.700 117 C CB -0.131 27.613 27.740 0.007 0.000 2.541 117 C HN 1.120 nan 8.230 nan 0.000 0.603 118 T N 2.837 117.377 114.554 -0.023 0.000 2.915 118 T HA -0.100 4.250 4.350 0.000 0.000 0.269 118 T C 1.468 176.154 174.700 -0.023 0.000 1.071 118 T CA 1.710 63.794 62.100 -0.026 0.000 1.132 118 T CB -0.257 68.602 68.868 -0.015 0.000 0.878 118 T HN 0.595 nan 8.240 nan 0.000 0.479 119 V N 1.747 121.652 119.914 -0.014 0.000 2.302 119 V HA -0.068 4.052 4.120 0.000 0.000 0.243 119 V C 3.166 179.251 176.094 -0.015 0.000 1.036 119 V CA 1.466 63.760 62.300 -0.011 0.000 1.020 119 V CB -0.708 31.113 31.823 -0.003 0.000 0.657 119 V HN 0.882 nan 8.190 nan 0.000 0.453 120 C N -0.172 119.119 119.300 -0.016 0.000 2.780 120 C HA 0.609 5.069 4.460 0.000 0.000 0.267 120 C C 1.981 176.946 174.990 -0.041 0.000 1.266 120 C CA -0.127 58.880 59.018 -0.018 0.000 1.709 120 C CB -0.346 27.392 27.740 -0.004 0.000 1.975 120 C HN 0.950 nan 8.230 nan 0.000 0.582 121 G N 1.158 109.918 108.800 -0.066 0.000 2.153 121 G HA2 -0.246 3.714 3.960 0.000 0.000 0.252 121 G HA3 -0.246 3.714 3.960 0.000 0.000 0.252 121 G C -0.159 174.632 174.900 -0.181 0.000 0.994 121 G CA 0.822 45.850 45.100 -0.120 0.000 0.698 121 G HN 0.643 nan 8.290 nan 0.000 0.521 122 M N -1.197 118.327 119.600 -0.127 0.000 2.644 122 M HA 0.535 5.015 4.480 0.000 0.000 0.316 122 M C 0.095 176.359 176.300 -0.060 0.000 1.200 122 M CA -1.000 54.231 55.300 -0.114 0.000 0.944 122 M CB 1.240 33.853 32.600 0.021 0.000 1.691 122 M HN 0.170 nan 8.290 nan 0.000 0.471 123 W N 1.754 123.147 121.300 0.155 0.000 2.295 123 W HA 0.082 4.742 4.660 -0.000 0.000 0.335 123 W C 0.335 176.994 176.519 0.232 0.000 1.351 123 W CA -0.162 57.305 57.345 0.204 0.000 1.273 123 W CB 0.019 29.654 29.460 0.291 0.000 1.214 123 W HN 0.353 nan 8.180 nan 0.000 0.563 124 K N 2.140 122.805 120.400 0.442 0.000 2.447 124 K HA 0.279 4.599 4.320 0.000 0.000 0.281 124 K C 0.953 177.749 176.600 0.327 0.000 1.031 124 K CA 1.434 57.891 56.287 0.284 0.000 1.019 124 K CB 0.316 32.934 32.500 0.198 0.000 0.918 124 K HN 0.648 nan 8.250 nan 0.000 0.476 125 G N 3.083 111.986 108.800 0.172 0.000 2.241 125 G HA2 -0.274 3.687 3.960 0.000 0.000 0.244 125 G HA3 -0.274 3.687 3.960 0.000 0.000 0.244 125 G C -0.275 174.514 174.900 -0.184 0.000 0.998 125 G CA 0.147 45.225 45.100 -0.035 0.000 0.621 125 G HN 0.520 nan 8.290 nan 0.000 0.519 126 Y N 0.219 120.640 120.300 0.201 0.000 2.470 126 Y HA 0.529 5.079 4.550 0.001 0.000 0.352 126 Y C 1.300 177.318 175.900 0.195 0.000 0.967 126 Y CA -0.329 57.895 58.100 0.206 0.000 1.121 126 Y CB 1.055 39.686 38.460 0.286 0.000 1.149 126 Y HN 0.988 nan 8.280 nan 0.000 0.641 127 G N -1.253 107.682 108.800 0.224 0.000 2.260 127 G HA2 -0.235 3.725 3.960 0.000 0.000 0.179 127 G HA3 -0.235 3.725 3.960 0.000 0.000 0.179 127 G C 0.170 175.138 174.900 0.113 0.000 1.002 127 G CA -0.407 44.790 45.100 0.161 0.000 0.677 127 G HN 0.488 nan 8.290 nan 0.000 0.486 128 C N 1.424 120.796 119.300 0.121 0.000 2.656 128 C HA 0.700 5.160 4.460 0.000 0.000 0.391 128 C C 1.841 176.863 174.990 0.052 0.000 1.300 128 C CA 1.257 60.323 59.018 0.081 0.000 2.302 128 C CB 0.118 27.914 27.740 0.093 0.000 2.655 128 C HN 1.523 nan 8.230 nan 0.000 0.656 129 S N 0.000 115.722 115.700 0.036 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.215 58.200 0.025 0.000 1.107 129 S CB 0.000 63.213 63.200 0.021 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517