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_G 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 0.000 177.605 177.584 0.034 0.000 1.274 9 A CA 0.000 52.068 52.037 0.052 0.000 0.836 9 A CB 0.000 19.037 19.000 0.061 0.000 0.831 10 N N 1.338 120.049 118.700 0.018 0.000 2.120 10 N HA -0.071 4.669 4.740 0.000 0.000 0.188 10 N C 1.761 177.256 175.510 -0.026 0.000 1.024 10 N CA 1.844 54.886 53.050 -0.014 0.000 0.852 10 N CB -0.321 38.155 38.487 -0.018 0.000 1.003 10 N HN 0.461 nan 8.380 nan 0.000 0.424 11 S N -0.042 115.659 115.700 0.002 0.000 2.382 11 S HA -0.081 4.389 4.470 0.000 0.000 0.228 11 S C 1.982 176.599 174.600 0.028 0.000 1.027 11 S CA 1.222 59.432 58.200 0.016 0.000 0.991 11 S CB -0.360 62.860 63.200 0.034 0.000 0.823 11 S HN 0.413 nan 8.310 nan 0.000 0.469 12 T N 2.015 116.589 114.554 0.032 0.000 2.674 12 T HA -0.070 4.280 4.350 0.000 0.000 0.265 12 T C 1.954 176.677 174.700 0.039 0.000 1.039 12 T CA 1.467 63.599 62.100 0.053 0.000 1.150 12 T CB -0.378 68.524 68.868 0.056 0.000 0.864 12 T HN 0.219 nan 8.240 nan 0.000 0.427 13 V N 1.480 121.361 119.914 -0.055 0.000 2.358 13 V HA -0.084 4.036 4.120 0.000 0.000 0.246 13 V C 2.484 178.516 176.094 -0.103 0.000 1.047 13 V CA 1.412 63.592 62.300 -0.199 0.000 1.035 13 V CB -0.745 30.796 31.823 -0.469 0.000 0.658 13 V HN 0.414 nan 8.190 nan 0.000 0.452 14 L N -0.053 121.099 121.223 -0.118 0.000 2.093 14 L HA -0.138 4.202 4.340 0.000 0.000 0.208 14 L C 2.717 179.527 176.870 -0.100 0.000 1.085 14 L CA 1.670 56.417 54.840 -0.155 0.000 0.755 14 L CB -0.606 41.359 42.059 -0.157 0.000 0.904 14 L HN 0.365 nan 8.230 nan 0.000 0.435 15 S N -0.209 115.501 115.700 0.017 0.000 2.368 15 S HA -0.216 4.254 4.470 0.000 0.000 0.225 15 S C 1.964 176.683 174.600 0.199 0.000 1.030 15 S CA 1.168 59.445 58.200 0.128 0.000 0.999 15 S CB -0.307 63.022 63.200 0.216 0.000 0.844 15 S HN 0.427 nan 8.310 nan 0.000 0.459 16 F N 1.785 121.762 119.950 0.045 0.000 2.134 16 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 16 F C 2.356 178.172 175.800 0.026 0.000 1.097 16 F CA 1.369 59.407 58.000 0.063 0.000 1.264 16 F CB -0.988 38.028 39.000 0.026 0.000 1.001 16 F HN 0.316 nan 8.300 nan 0.000 0.479 17 C N 0.609 119.736 119.300 -0.288 0.000 2.466 17 C HA 0.068 4.528 4.460 0.000 0.000 0.278 17 C C 3.169 177.945 174.990 -0.357 0.000 1.288 17 C CA 0.862 59.641 59.018 -0.399 0.000 1.722 17 C CB -1.755 25.827 27.740 -0.264 0.000 2.017 17 C HN 0.640 nan 8.230 nan 0.000 0.488 18 A N 0.266 122.860 122.820 -0.376 0.000 1.917 18 A HA -0.180 4.140 4.320 0.000 0.000 0.219 18 A C 1.650 178.866 177.584 -0.613 0.000 1.182 18 A CA 1.737 53.446 52.037 -0.546 0.000 0.633 18 A CB -0.779 17.750 19.000 -0.785 0.000 0.819 18 A HN 0.632 nan 8.150 nan 0.000 0.448 19 F N -0.387 119.494 119.950 -0.116 0.000 2.727 19 F HA 0.449 4.976 4.527 -0.000 0.000 0.302 19 F C 1.383 177.109 175.800 -0.123 0.000 1.097 19 F CA -0.074 57.873 58.000 -0.088 0.000 1.330 19 F CB 0.021 38.992 39.000 -0.048 0.000 1.084 19 F HN 0.204 nan 8.300 nan 0.000 0.578 20 A N 0.546 123.295 122.820 -0.118 0.000 2.351 20 A HA 0.351 4.671 4.320 0.000 0.000 0.257 20 A C 1.523 179.064 177.584 -0.072 0.000 1.087 20 A CA 0.012 51.956 52.037 -0.155 0.000 0.798 20 A CB 0.448 19.237 19.000 -0.351 0.000 1.033 20 A HN 0.246 nan 8.150 nan 0.000 0.488 21 V N -1.298 118.596 119.914 -0.034 0.000 2.759 21 V HA 0.016 4.136 4.120 0.000 0.000 0.256 21 V C 0.476 176.563 176.094 -0.012 0.000 1.080 21 V CA 1.992 64.286 62.300 -0.010 0.000 1.101 21 V CB -0.518 31.308 31.823 0.005 0.000 0.698 21 V HN 0.751 nan 8.190 nan 0.000 0.477 22 D N 0.124 120.509 120.400 -0.025 0.000 2.408 22 D HA 0.366 5.006 4.640 0.000 0.000 0.261 22 D C -2.110 174.172 176.300 -0.032 0.000 1.190 22 D CA -2.056 51.942 54.000 -0.003 0.000 0.910 22 D CB 2.006 42.814 40.800 0.012 0.000 1.097 22 D HN 0.081 nan 8.370 nan 0.000 0.522 23 P HA -0.104 nan 4.420 nan 0.000 0.215 23 P C 1.127 178.383 177.300 -0.073 0.000 1.153 23 P CA 1.278 64.316 63.100 -0.104 0.000 0.853 23 P CB 0.376 32.013 31.700 -0.106 0.000 0.788 24 A N -0.144 122.672 122.820 -0.006 0.000 1.898 24 A HA -0.207 4.113 4.320 0.000 0.000 0.216 24 A C 2.275 179.903 177.584 0.073 0.000 1.181 24 A CA 1.711 53.767 52.037 0.031 0.000 0.620 24 A CB -1.114 17.928 19.000 0.070 0.000 0.819 24 A HN 0.129 nan 8.150 nan 0.000 0.442 25 K N -0.324 120.108 120.400 0.053 0.000 2.155 25 K HA 0.010 4.330 4.320 0.000 0.000 0.203 25 K C 2.083 178.738 176.600 0.091 0.000 1.052 25 K CA 1.001 57.324 56.287 0.059 0.000 0.948 25 K CB -0.274 32.253 32.500 0.044 0.000 0.728 25 K HN 0.350 nan 8.250 nan 0.000 0.448 26 A N 0.455 123.311 122.820 0.060 0.000 1.933 26 A HA -0.192 4.128 4.320 0.000 0.000 0.218 26 A C 2.010 179.795 177.584 0.334 0.000 1.175 26 A CA 1.222 53.331 52.037 0.120 0.000 0.628 26 A CB -0.784 18.023 19.000 -0.322 0.000 0.814 26 A HN 0.539 nan 8.150 nan 0.000 0.444 27 Y N 0.755 121.100 120.300 0.075 0.000 2.200 27 Y HA -0.152 4.398 4.550 0.000 0.000 0.290 27 Y C 2.325 178.326 175.900 0.170 0.000 1.137 27 Y CA 1.960 60.123 58.100 0.103 0.000 1.163 27 Y CB -0.377 38.064 38.460 -0.033 0.000 0.988 27 Y HN 0.370 nan 8.280 nan 0.000 0.518 28 K N -0.108 120.311 120.400 0.032 0.000 2.063 28 K HA -0.204 4.116 4.320 0.000 0.000 0.208 28 K C 1.547 178.136 176.600 -0.018 0.000 1.048 28 K CA 2.058 58.309 56.287 -0.061 0.000 0.928 28 K CB -0.279 32.219 32.500 -0.003 0.000 0.713 28 K HN 0.272 nan 8.250 nan 0.000 0.442 29 D N -0.410 120.041 120.400 0.086 0.000 2.149 29 D HA -0.148 4.492 4.640 0.000 0.000 0.201 29 D C 1.701 178.052 176.300 0.085 0.000 0.972 29 D CA 0.851 54.907 54.000 0.092 0.000 0.835 29 D CB -0.223 40.671 40.800 0.157 0.000 0.966 29 D HN 0.353 nan 8.370 nan 0.000 0.476 30 Y N 1.541 121.862 120.300 0.035 0.000 2.181 30 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 30 Y C 2.115 177.953 175.900 -0.104 0.000 1.146 30 Y CA 1.297 59.385 58.100 -0.020 0.000 1.164 30 Y CB -0.355 38.169 38.460 0.106 0.000 0.982 30 Y HN -0.127 nan 8.280 nan 0.000 0.515 31 L N 0.134 121.267 121.223 -0.150 0.000 2.056 31 L HA -0.160 4.180 4.340 0.000 0.000 0.207 31 L C 2.794 179.527 176.870 -0.228 0.000 1.078 31 L CA 1.116 55.791 54.840 -0.274 0.000 0.749 31 L CB -0.951 40.931 42.059 -0.295 0.000 0.901 31 L HN 0.356 nan 8.230 nan 0.000 0.433 32 A N -1.118 121.609 122.820 -0.155 0.000 2.121 32 A HA -0.114 4.206 4.320 0.000 0.000 0.218 32 A C 2.268 179.775 177.584 -0.129 0.000 1.154 32 A CA 1.455 53.423 52.037 -0.115 0.000 0.679 32 A CB -0.354 18.604 19.000 -0.070 0.000 0.795 32 A HN 0.341 nan 8.150 nan 0.000 0.458 33 S N -1.367 114.226 115.700 -0.178 0.000 2.631 33 S HA 0.359 4.829 4.470 0.000 0.000 0.217 33 S C 1.363 175.826 174.600 -0.228 0.000 0.958 33 S CA 0.731 58.821 58.200 -0.183 0.000 0.920 33 S CB -0.090 62.990 63.200 -0.200 0.000 0.776 33 S HN 1.501 nan 8.310 nan 0.000 0.517 34 G N 1.176 109.830 108.800 -0.243 0.000 2.157 34 G HA2 -0.184 3.776 3.960 0.000 0.000 0.248 34 G HA3 -0.184 3.776 3.960 0.000 0.000 0.248 34 G C 0.368 175.074 174.900 -0.323 0.000 0.979 34 G CA -0.298 44.667 45.100 -0.224 0.000 0.650 34 G HN 0.796 nan 8.290 nan 0.000 0.529 35 G N -0.548 107.883 108.800 -0.615 0.000 2.614 35 G HA2 0.438 4.398 3.960 0.000 0.000 0.239 35 G HA3 0.438 4.398 3.960 0.000 0.000 0.239 35 G C 0.212 174.904 174.900 -0.346 0.000 1.240 35 G CA 0.615 45.143 45.100 -0.952 0.000 0.842 35 G HN 0.760 nan 8.290 nan 0.000 0.584 36 Q N 1.338 121.136 119.800 -0.003 0.000 2.261 36 Q HA 0.300 4.640 4.340 0.000 0.000 0.252 36 Q C -2.223 173.959 176.000 0.303 0.000 0.915 36 Q CA -1.526 54.356 55.803 0.130 0.000 0.915 36 Q CB 1.074 29.880 28.738 0.114 0.000 1.204 36 Q HN 0.218 nan 8.270 nan 0.000 0.421 37 P HA -0.025 nan 4.420 nan 0.000 0.269 37 P C -0.649 176.780 177.300 0.215 0.000 1.217 37 P CA 0.199 63.459 63.100 0.266 0.000 0.783 37 P CB 0.442 32.232 31.700 0.150 0.000 0.898 38 I N 0.899 121.584 120.570 0.191 0.000 2.618 38 I HA 0.051 4.221 4.170 0.000 0.000 0.284 38 I C 1.414 177.530 176.117 -0.002 0.000 1.146 38 I CA 0.509 61.816 61.300 0.013 0.000 1.425 38 I CB 0.309 38.207 38.000 -0.169 0.000 1.383 38 I HN 0.460 nan 8.210 nan 0.000 0.562 39 T N 1.411 115.965 114.554 -0.001 0.000 2.864 39 T HA 0.365 4.715 4.350 0.000 0.000 0.276 39 T C 0.564 175.264 174.700 -0.001 0.000 1.006 39 T CA -0.673 61.432 62.100 0.008 0.000 0.970 39 T CB 1.020 69.906 68.868 0.031 0.000 1.420 39 T HN 0.610 nan 8.240 nan 0.000 0.601 40 N N -1.127 117.589 118.700 0.028 0.000 2.741 40 N HA -0.145 4.595 4.740 0.000 0.000 0.251 40 N C -0.183 175.354 175.510 0.045 0.000 1.112 40 N CA 0.437 53.509 53.050 0.036 0.000 0.750 40 N CB -2.528 35.970 38.487 0.019 0.000 1.119 40 N HN 0.752 nan 8.380 nan 0.000 0.561 41 C N 0.188 119.522 119.300 0.057 0.000 2.656 41 C HA 0.491 4.951 4.460 0.000 0.000 0.391 41 C C 1.499 176.628 174.990 0.230 0.000 1.300 41 C CA -0.976 58.091 59.018 0.082 0.000 2.302 41 C CB 0.807 28.513 27.740 -0.056 0.000 2.655 41 C HN 0.277 nan 8.230 nan 0.000 0.656 42 V N 0.699 120.764 119.914 0.251 0.000 2.370 42 V HA 0.464 4.584 4.120 0.000 0.000 0.279 42 V C -0.286 175.926 176.094 0.197 0.000 1.029 42 V CA -0.500 61.918 62.300 0.196 0.000 0.870 42 V CB 0.429 32.323 31.823 0.118 0.000 0.984 42 V HN 0.795 nan 8.190 nan 0.000 0.451 43 K N 5.450 125.859 120.400 0.016 0.000 2.143 43 K HA 0.558 4.878 4.320 0.000 0.000 0.272 43 K C -0.406 176.097 176.600 -0.162 0.000 1.001 43 K CA -0.739 55.370 56.287 -0.296 0.000 0.915 43 K CB 1.352 33.636 32.500 -0.360 0.000 1.047 43 K HN 0.641 nan 8.250 nan 0.000 0.458 44 M N 2.683 122.167 119.600 -0.193 0.000 2.342 44 M HA 0.301 4.782 4.480 0.000 0.000 0.332 44 M C -0.403 175.813 176.300 -0.140 0.000 1.166 44 M CA -1.052 54.175 55.300 -0.121 0.000 1.086 44 M CB 0.358 32.879 32.600 -0.132 0.000 1.541 44 M HN 0.248 nan 8.290 nan 0.000 0.462 45 L N 2.079 123.239 121.223 -0.105 0.000 2.287 45 L HA 0.404 4.744 4.340 0.000 0.000 0.287 45 L C -0.797 176.020 176.870 -0.089 0.000 1.022 45 L CA 0.049 54.835 54.840 -0.092 0.000 0.814 45 L CB 1.187 43.206 42.059 -0.067 0.000 1.217 45 L HN 0.723 nan 8.230 nan 0.000 0.420 46 C N 1.013 120.262 119.300 -0.085 0.000 2.382 46 C HA 0.434 4.894 4.460 0.000 0.000 0.327 46 C C 1.733 176.688 174.990 -0.057 0.000 1.250 46 C CA -0.577 58.403 59.018 -0.063 0.000 1.707 46 C CB 1.380 29.085 27.740 -0.058 0.000 2.272 46 C HN 0.923 nan 8.230 nan 0.000 0.506 47 T N 0.236 114.773 114.554 -0.027 0.000 3.067 47 T HA 0.080 4.430 4.350 0.000 0.000 0.257 47 T C 0.550 175.050 174.700 -0.333 0.000 1.105 47 T CA 1.119 63.142 62.100 -0.128 0.000 1.104 47 T CB -0.214 68.621 68.868 -0.055 0.000 0.925 47 T HN 0.802 nan 8.240 nan 0.000 0.498 48 H N 0.869 119.913 119.070 -0.043 0.000 2.895 48 H HA 0.345 4.901 4.556 -0.000 0.000 0.373 48 H C -0.311 174.995 175.328 -0.038 0.000 1.174 48 H CA -0.676 55.350 56.048 -0.035 0.000 1.144 48 H CB 1.678 31.422 29.762 -0.031 0.000 1.793 48 H HN 0.257 nan 8.280 nan 0.000 0.551 49 T N -0.195 114.413 114.554 0.090 0.000 2.899 49 T HA 0.458 4.808 4.350 0.000 0.000 0.295 49 T C 0.902 175.629 174.700 0.044 0.000 1.033 49 T CA -0.351 61.774 62.100 0.042 0.000 1.084 49 T CB 1.517 70.402 68.868 0.029 0.000 0.979 49 T HN 0.670 nan 8.240 nan 0.000 0.532 50 G N 0.085 108.898 108.800 0.022 0.000 2.990 50 G HA2 0.466 4.426 3.960 0.000 0.000 0.208 50 G HA3 0.466 4.426 3.960 0.000 0.000 0.208 50 G C 1.125 176.033 174.900 0.014 0.000 1.334 50 G CA -0.092 45.015 45.100 0.011 0.000 1.024 50 G HN 0.896 nan 8.290 nan 0.000 0.574 51 T N -3.149 111.411 114.554 0.009 0.000 2.962 51 T HA 0.224 4.574 4.350 0.000 0.000 0.270 51 T C 1.965 176.678 174.700 0.021 0.000 1.088 51 T CA 1.425 63.532 62.100 0.011 0.000 1.127 51 T CB -0.320 68.550 68.868 0.004 0.000 0.883 51 T HN 2.243 nan 8.240 nan 0.000 0.493 52 G N 0.710 109.527 108.800 0.029 0.000 2.179 52 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 52 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 52 G C 0.015 174.940 174.900 0.042 0.000 0.977 52 G CA 0.086 45.215 45.100 0.048 0.000 0.641 52 G HN 0.683 nan 8.290 nan 0.000 0.533 53 Q N -0.210 119.596 119.800 0.010 0.000 2.395 53 Q HA 0.492 4.832 4.340 0.000 0.000 0.271 53 Q C 1.726 177.691 176.000 -0.057 0.000 1.026 53 Q CA 0.455 56.235 55.803 -0.038 0.000 0.900 53 Q CB 0.901 29.615 28.738 -0.039 0.000 1.266 53 Q HN 0.594 nan 8.270 nan 0.000 0.430 54 A N 3.337 126.022 122.820 -0.225 0.000 1.902 54 A HA -0.052 4.268 4.320 0.000 0.000 0.217 54 A C 0.954 178.472 177.584 -0.109 0.000 1.181 54 A CA 1.145 52.955 52.037 -0.377 0.000 0.623 54 A CB 0.164 18.343 19.000 -1.368 0.000 0.818 54 A HN 0.675 nan 8.150 nan 0.000 0.443 55 I N 0.460 120.959 120.570 -0.119 0.000 2.497 55 I HA 0.336 4.506 4.170 0.000 0.000 0.284 55 I C -0.557 175.565 176.117 0.008 0.000 1.060 55 I CA -0.354 60.938 61.300 -0.013 0.000 1.071 55 I CB 2.270 40.241 38.000 -0.049 0.000 1.216 55 I HN 0.242 nan 8.210 nan 0.000 0.442 56 T N 1.097 115.697 114.554 0.077 0.000 2.887 56 T HA 0.376 4.726 4.350 0.000 0.000 0.292 56 T C 0.772 175.565 174.700 0.155 0.000 1.087 56 T CA -0.628 61.526 62.100 0.089 0.000 1.009 56 T CB 2.027 70.948 68.868 0.088 0.000 1.203 56 T HN 0.306 nan 8.240 nan 0.000 0.518 57 V N -1.577 118.415 119.914 0.130 0.000 3.306 57 V HA 0.288 4.408 4.120 0.000 0.000 0.264 57 V C 0.802 177.077 176.094 0.301 0.000 1.149 57 V CA 1.123 63.521 62.300 0.164 0.000 1.143 57 V CB -1.508 30.364 31.823 0.083 0.000 0.767 57 V HN 1.257 nan 8.190 nan 0.000 0.476 58 T N -3.497 111.185 114.554 0.213 0.000 2.896 58 T HA 0.638 4.988 4.350 0.000 0.000 0.297 58 T C -3.375 171.233 174.700 -0.153 0.000 1.108 58 T CA -2.224 59.863 62.100 -0.022 0.000 1.004 58 T CB 1.828 70.655 68.868 -0.068 0.000 1.159 58 T HN 0.045 nan 8.240 nan 0.000 0.499 59 P HA 0.245 nan 4.420 nan 0.000 0.264 59 P C 0.013 177.246 177.300 -0.111 0.000 1.193 59 P CA 0.132 63.044 63.100 -0.312 0.000 0.763 59 P CB 0.290 31.747 31.700 -0.404 0.000 0.810 60 E N 1.290 121.474 120.200 -0.026 0.000 2.921 60 E HA 0.171 4.521 4.350 0.000 0.000 0.203 60 E C 0.059 176.666 176.600 0.012 0.000 0.975 60 E CA -0.389 56.009 56.400 -0.004 0.000 1.225 60 E CB 0.655 30.364 29.700 0.016 0.000 1.048 60 E HN 0.418 nan 8.360 nan 0.000 0.477 61 A N 2.452 125.273 122.820 0.003 0.000 2.567 61 A HA 0.086 4.406 4.320 0.000 0.000 0.240 61 A C 0.735 178.327 177.584 0.013 0.000 1.053 61 A CA -0.007 52.036 52.037 0.011 0.000 0.755 61 A CB -0.146 18.841 19.000 -0.022 0.000 0.978 61 A HN 0.279 nan 8.150 nan 0.000 0.507 62 N N 2.212 120.928 118.700 0.027 0.000 2.531 62 N HA 0.296 5.036 4.740 0.000 0.000 0.301 62 N C 0.780 176.301 175.510 0.018 0.000 1.310 62 N CA -0.330 52.736 53.050 0.027 0.000 0.949 62 N CB -0.042 38.469 38.487 0.039 0.000 1.111 62 N HN 0.526 nan 8.380 nan 0.000 0.565 63 M N -0.861 118.751 119.600 0.020 0.000 2.358 63 M HA -0.036 4.444 4.480 0.000 0.000 0.264 63 M C -0.204 176.106 176.300 0.017 0.000 1.064 63 M CA 1.291 56.599 55.300 0.013 0.000 1.093 63 M CB -0.178 32.431 32.600 0.016 0.000 1.401 63 M HN 0.442 nan 8.290 nan 0.000 0.440 64 D N 0.116 120.534 120.400 0.030 0.000 2.424 64 D HA 0.145 4.785 4.640 0.000 0.000 0.220 64 D C 0.064 176.378 176.300 0.024 0.000 1.150 64 D CA 0.283 54.303 54.000 0.035 0.000 0.831 64 D CB 0.433 41.269 40.800 0.060 0.000 0.981 64 D HN 0.440 nan 8.370 nan 0.000 0.500 65 Q N -0.098 119.710 119.800 0.013 0.000 2.605 65 Q HA 0.451 4.791 4.340 0.000 0.000 0.296 65 Q C -0.688 175.301 176.000 -0.019 0.000 1.056 65 Q CA -0.895 54.909 55.803 0.002 0.000 0.778 65 Q CB 2.272 31.030 28.738 0.034 0.000 1.497 65 Q HN -0.182 nan 8.270 nan 0.000 0.443 66 E N 0.381 120.568 120.200 -0.021 0.000 2.317 66 E HA 0.491 4.841 4.350 0.000 0.000 0.270 66 E C -1.300 175.232 176.600 -0.114 0.000 0.885 66 E CA -0.523 55.801 56.400 -0.125 0.000 0.760 66 E CB 2.370 31.956 29.700 -0.191 0.000 1.227 66 E HN 0.411 nan 8.360 nan 0.000 0.434 67 S N 1.572 117.143 115.700 -0.215 0.000 2.489 67 S HA 0.670 5.140 4.470 0.000 0.000 0.291 67 S C -0.717 173.740 174.600 -0.237 0.000 1.151 67 S CA -0.500 57.656 58.200 -0.073 0.000 1.082 67 S CB 0.333 63.505 63.200 -0.046 0.000 1.019 67 S HN 0.263 nan 8.310 nan 0.000 0.492 68 F N 0.447 120.466 119.950 0.115 0.000 2.577 68 F HA 0.569 5.096 4.527 0.000 0.000 0.318 68 F C 0.933 176.830 175.800 0.162 0.000 1.065 68 F CA -0.865 57.200 58.000 0.107 0.000 0.929 68 F CB 1.292 40.322 39.000 0.051 0.000 1.237 68 F HN 0.648 nan 8.300 nan 0.000 0.468 69 G N 0.607 109.597 108.800 0.318 0.000 2.365 69 G HA2 0.359 4.319 3.960 0.000 0.000 0.249 69 G HA3 0.359 4.319 3.960 0.000 0.000 0.249 69 G C 0.908 175.838 174.900 0.051 0.000 1.288 69 G CA 0.020 45.198 45.100 0.132 0.000 0.887 69 G HN 0.969 nan 8.290 nan 0.000 0.524 70 G N 2.238 110.984 108.800 -0.089 0.000 2.491 70 G HA2 -0.085 3.875 3.960 0.000 0.000 0.218 70 G HA3 -0.085 3.875 3.960 0.000 0.000 0.218 70 G C 2.036 176.912 174.900 -0.040 0.000 1.180 70 G CA 1.655 46.727 45.100 -0.047 0.000 0.774 70 G HN 0.989 nan 8.290 nan 0.000 0.562 71 A N 1.149 123.926 122.820 -0.072 0.000 1.940 71 A HA -0.065 4.255 4.320 0.000 0.000 0.219 71 A C 2.716 180.265 177.584 -0.058 0.000 1.176 71 A CA 2.699 54.699 52.037 -0.061 0.000 0.631 71 A CB -0.813 18.143 19.000 -0.073 0.000 0.814 71 A HN 0.914 nan 8.150 nan 0.000 0.446 72 S N -1.600 114.079 115.700 -0.035 0.000 2.469 72 S HA -0.135 4.335 4.470 0.000 0.000 0.238 72 S C 1.433 175.985 174.600 -0.080 0.000 0.998 72 S CA 1.296 59.474 58.200 -0.037 0.000 0.957 72 S CB -0.983 62.233 63.200 0.027 0.000 0.764 72 S HN 0.549 nan 8.310 nan 0.000 0.514 73 C N 0.636 119.891 119.300 -0.076 0.000 2.906 73 C HA 0.480 4.939 4.460 0.000 0.000 0.274 73 C C 1.192 176.111 174.990 -0.118 0.000 1.257 73 C CA -1.133 57.811 59.018 -0.122 0.000 1.695 73 C CB -1.575 26.111 27.740 -0.089 0.000 1.958 73 C HN 0.736 nan 8.230 nan 0.000 0.619 74 C N 1.780 121.018 119.300 -0.104 0.000 2.325 74 C HA 0.415 4.875 4.460 0.000 0.000 0.347 74 C C 1.767 176.603 174.990 -0.257 0.000 1.263 74 C CA -0.520 58.436 59.018 -0.104 0.000 1.806 74 C CB -1.038 26.716 27.740 0.024 0.000 2.405 74 C HN 0.631 nan 8.230 nan 0.000 0.537 75 L N 6.112 127.082 121.223 -0.421 0.000 2.042 75 L HA -0.068 4.272 4.340 0.000 0.000 0.210 75 L C 1.704 178.164 176.870 -0.684 0.000 1.076 75 L CA 2.264 56.725 54.840 -0.633 0.000 0.749 75 L CB -0.881 40.699 42.059 -0.799 0.000 0.893 75 L HN 0.889 nan 8.230 nan 0.000 0.432 76 Y N -2.013 118.093 120.300 -0.324 0.000 2.200 76 Y HA -0.207 4.343 4.550 0.000 0.000 0.290 76 Y C 2.711 178.357 175.900 -0.424 0.000 1.137 76 Y CA 1.267 59.077 58.100 -0.484 0.000 1.163 76 Y CB -1.144 36.768 38.460 -0.913 0.000 0.988 76 Y HN 0.230 nan 8.280 nan 0.000 0.518 77 C N -0.089 119.114 119.300 -0.162 0.000 2.446 77 C HA -0.115 4.345 4.460 0.000 0.000 0.277 77 C C 2.687 177.457 174.990 -0.365 0.000 1.275 77 C CA 0.636 59.582 59.018 -0.120 0.000 1.727 77 C CB -0.763 26.956 27.740 -0.035 0.000 2.010 77 C HN 0.449 nan 8.230 nan 0.000 0.486 78 R N -0.025 120.256 120.500 -0.365 0.000 2.148 78 R HA -0.061 4.279 4.340 0.000 0.000 0.227 78 R C 1.732 177.725 176.300 -0.512 0.000 1.103 78 R CA 1.068 56.910 56.100 -0.430 0.000 0.983 78 R CB -0.819 29.283 30.300 -0.329 0.000 0.874 78 R HN 0.517 nan 8.270 nan 0.000 0.451 79 C N -0.381 118.657 119.300 -0.436 0.000 2.697 79 C HA 0.155 4.615 4.460 0.000 0.000 0.267 79 C C 0.336 175.193 174.990 -0.223 0.000 1.278 79 C CA -0.461 58.359 59.018 -0.329 0.000 1.708 79 C CB -1.171 26.373 27.740 -0.327 0.000 1.860 79 C HN 0.549 nan 8.230 nan 0.000 0.589 80 H N 0.300 119.301 119.070 -0.114 0.000 2.820 80 H HA -0.177 4.379 4.556 -0.000 0.000 0.295 80 H C 0.099 175.394 175.328 -0.054 0.000 1.187 80 H CA 1.496 57.509 56.048 -0.059 0.000 1.144 80 H CB -2.002 27.731 29.762 -0.048 0.000 1.354 80 H HN 0.660 nan 8.280 nan 0.000 0.395 81 I N -2.888 117.666 120.570 -0.027 0.000 2.910 81 I HA 0.477 4.647 4.170 0.000 0.000 0.310 81 I C 0.475 176.598 176.117 0.010 0.000 1.043 81 I CA -1.084 60.208 61.300 -0.014 0.000 1.053 81 I CB 1.710 39.667 38.000 -0.072 0.000 1.242 81 I HN -0.289 nan 8.210 nan 0.000 0.452 82 D N 2.064 122.489 120.400 0.041 0.000 2.472 82 D HA 0.068 4.708 4.640 0.000 0.000 0.237 82 D C -0.245 176.020 176.300 -0.059 0.000 1.141 82 D CA 0.696 54.751 54.000 0.091 0.000 0.875 82 D CB 0.427 41.261 40.800 0.057 0.000 1.192 82 D HN 0.513 nan 8.370 nan 0.000 0.450 83 H N 1.461 120.509 119.070 -0.036 0.000 2.607 83 H HA 0.148 4.704 4.556 0.000 0.000 0.367 83 H C -0.936 174.188 175.328 -0.340 0.000 1.181 83 H CA -0.982 54.889 56.048 -0.295 0.000 1.402 83 H CB 0.539 30.257 29.762 -0.073 0.000 1.474 83 H HN 0.290 nan 8.280 nan 0.000 0.596 84 P HA 0.022 nan 4.420 nan 0.000 0.210 84 P C -0.087 177.138 177.300 -0.125 0.000 1.112 84 P CA 0.053 62.984 63.100 -0.281 0.000 0.927 84 P CB 0.611 32.078 31.700 -0.388 0.000 0.796 90 C N 2.830 121.921 119.300 -0.349 0.000 2.322 90 C HA 0.390 4.850 4.460 0.000 0.000 0.324 90 C C 0.159 175.042 174.990 -0.178 0.000 1.249 90 C CA -0.311 58.448 59.018 -0.431 0.000 1.453 90 C CB -0.105 27.116 27.740 -0.865 0.000 2.145 90 C HN 0.608 nan 8.230 nan 0.000 0.466 91 D N 3.815 124.187 120.400 -0.047 0.000 2.363 91 D HA -0.049 4.591 4.640 0.000 0.000 0.226 91 D C 1.235 177.522 176.300 -0.022 0.000 1.020 91 D CA 0.549 54.537 54.000 -0.021 0.000 0.892 91 D CB -0.019 40.792 40.800 0.017 0.000 0.900 91 D HN 0.658 nan 8.370 nan 0.000 0.531 92 L N -0.787 120.420 121.223 -0.028 0.000 2.467 92 L HA 0.131 4.471 4.340 0.000 0.000 0.213 92 L C 1.245 178.059 176.870 -0.093 0.000 1.053 92 L CA -0.354 54.472 54.840 -0.023 0.000 0.847 92 L CB 0.020 42.098 42.059 0.031 0.000 1.075 92 L HN -0.144 nan 8.230 nan 0.000 0.479 93 K N 1.038 121.359 120.400 -0.133 0.000 2.491 93 K HA 0.073 4.393 4.320 0.000 0.000 0.279 93 K C 0.987 177.480 176.600 -0.179 0.000 1.026 93 K CA 1.017 57.200 56.287 -0.173 0.000 1.070 93 K CB 0.227 32.575 32.500 -0.253 0.000 0.887 93 K HN 0.295 nan 8.250 nan 0.000 0.481 94 G N 3.029 111.710 108.800 -0.198 0.000 2.179 94 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 94 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 94 G C -0.120 174.596 174.900 -0.307 0.000 0.977 94 G CA 0.601 45.574 45.100 -0.211 0.000 0.641 94 G HN 0.604 nan 8.290 nan 0.000 0.533 95 K N -1.285 118.904 120.400 -0.352 0.000 2.279 95 K HA 0.705 5.025 4.320 0.000 0.000 0.238 95 K C -0.986 175.223 176.600 -0.652 0.000 1.084 95 K CA -0.949 55.109 56.287 -0.381 0.000 0.885 95 K CB 1.202 33.630 32.500 -0.119 0.000 1.319 95 K HN 0.082 nan 8.250 nan 0.000 0.494 96 Y N -0.081 120.244 120.300 0.042 0.000 2.393 96 Y HA 0.351 4.901 4.550 0.000 0.000 0.341 96 Y C -0.358 175.603 175.900 0.102 0.000 0.988 96 Y CA -1.090 57.052 58.100 0.069 0.000 1.078 96 Y CB 1.783 40.271 38.460 0.047 0.000 1.203 96 Y HN 0.041 nan 8.280 nan 0.000 0.453 97 V N 2.855 122.938 119.914 0.281 0.000 2.398 97 V HA 0.385 4.505 4.120 0.000 0.000 0.286 97 V C -0.653 175.644 176.094 0.339 0.000 1.026 97 V CA -1.029 61.450 62.300 0.299 0.000 0.868 97 V CB 1.274 33.274 31.823 0.294 0.000 0.982 97 V HN 0.631 nan 8.190 nan 0.000 0.443 98 Q N 4.280 124.276 119.800 0.326 0.000 2.303 98 Q HA 0.562 4.902 4.340 0.000 0.000 0.257 98 Q C -0.778 175.392 176.000 0.283 0.000 0.941 98 Q CA -0.063 55.903 55.803 0.270 0.000 0.931 98 Q CB 1.446 30.304 28.738 0.199 0.000 1.215 98 Q HN 0.552 nan 8.270 nan 0.000 0.437 99 I N 4.863 125.485 120.570 0.086 0.000 2.378 99 I HA 0.377 4.547 4.170 0.000 0.000 0.291 99 I C -2.255 173.657 176.117 -0.341 0.000 0.992 99 I CA -2.825 58.269 61.300 -0.343 0.000 1.154 99 I CB 1.480 39.291 38.000 -0.315 0.000 1.315 99 I HN 0.351 nan 8.210 nan 0.000 0.448 100 P HA 0.028 nan 4.420 nan 0.000 0.264 100 P C 0.921 178.102 177.300 -0.198 0.000 1.183 100 P CA 0.395 63.326 63.100 -0.281 0.000 0.763 100 P CB 0.493 31.988 31.700 -0.341 0.000 0.807 101 T N 0.725 115.239 114.554 -0.066 0.000 2.759 101 T HA -0.174 4.176 4.350 0.000 0.000 0.269 101 T C 1.650 176.337 174.700 -0.020 0.000 1.042 101 T CA 2.248 64.331 62.100 -0.028 0.000 1.140 101 T CB -1.005 67.862 68.868 -0.002 0.000 0.864 101 T HN 0.595 nan 8.240 nan 0.000 0.455 102 T N -0.932 113.619 114.554 -0.004 0.000 2.977 102 T HA -0.068 4.282 4.350 0.000 0.000 0.271 102 T C 1.773 176.481 174.700 0.013 0.000 1.105 102 T CA 0.806 62.922 62.100 0.026 0.000 1.116 102 T CB -0.777 68.137 68.868 0.075 0.000 0.878 102 T HN 0.463 nan 8.240 nan 0.000 0.509 103 C N 1.091 120.353 119.300 -0.062 0.000 3.104 103 C HA 0.735 5.195 4.460 0.000 0.000 0.284 103 C C 2.546 177.462 174.990 -0.124 0.000 1.326 103 C CA -0.643 58.332 59.018 -0.072 0.000 1.725 103 C CB -1.018 26.658 27.740 -0.107 0.000 2.156 103 C HN 0.687 nan 8.230 nan 0.000 0.638 104 A N 2.011 124.778 122.820 -0.089 0.000 2.255 104 A HA -0.093 4.227 4.320 0.000 0.000 0.206 104 A C 1.586 179.178 177.584 0.013 0.000 1.193 104 A CA 1.206 53.233 52.037 -0.017 0.000 0.794 104 A CB -0.833 18.258 19.000 0.152 0.000 0.794 104 A HN 0.869 nan 8.150 nan 0.000 0.481 105 N N -1.493 117.207 118.700 0.001 0.000 2.467 105 N HA 0.019 4.759 4.740 0.000 0.000 0.184 105 N C 0.064 175.572 175.510 -0.002 0.000 1.106 105 N CA 0.769 53.830 53.050 0.017 0.000 0.892 105 N CB 0.160 38.661 38.487 0.025 0.000 0.969 105 N HN 0.164 nan 8.380 nan 0.000 0.454 106 D N -0.768 119.612 120.400 -0.033 0.000 2.846 106 D HA 0.251 4.891 4.640 0.000 0.000 0.279 106 D C -2.195 174.068 176.300 -0.062 0.000 1.222 106 D CA -2.045 51.951 54.000 -0.006 0.000 0.769 106 D CB 0.942 41.777 40.800 0.058 0.000 1.299 106 D HN -0.112 nan 8.370 nan 0.000 0.537 107 P HA -0.119 nan 4.420 nan 0.000 0.217 107 P C 1.609 178.806 177.300 -0.172 0.000 1.150 107 P CA 0.483 63.364 63.100 -0.366 0.000 0.832 107 P CB 0.512 31.681 31.700 -0.886 0.000 0.787 108 V N 0.125 119.950 119.914 -0.150 0.000 2.270 108 V HA -0.163 3.957 4.120 0.000 0.000 0.245 108 V C 2.613 178.706 176.094 -0.003 0.000 1.043 108 V CA 2.603 64.821 62.300 -0.138 0.000 1.014 108 V CB -1.855 29.800 31.823 -0.279 0.000 0.645 108 V HN 0.163 nan 8.190 nan 0.000 0.447 109 G N -1.399 107.523 108.800 0.204 0.000 2.422 109 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 109 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 109 G C 1.550 176.469 174.900 0.032 0.000 1.140 109 G CA 0.756 46.012 45.100 0.261 0.000 0.775 109 G HN 0.457 nan 8.290 nan 0.000 0.545 110 F N 2.647 122.516 119.950 -0.135 0.000 2.069 110 F HA -0.179 4.348 4.527 0.000 0.000 0.298 110 F C 3.102 178.703 175.800 -0.332 0.000 1.113 110 F CA 2.473 60.305 58.000 -0.281 0.000 1.214 110 F CB -0.502 38.250 39.000 -0.412 0.000 0.978 110 F HN 0.215 nan 8.300 nan 0.000 0.474 111 T N -1.136 113.379 114.554 -0.065 0.000 2.929 111 T HA -0.166 4.184 4.350 0.000 0.000 0.271 111 T C 2.021 176.710 174.700 -0.019 0.000 1.085 111 T CA 1.550 63.640 62.100 -0.015 0.000 1.125 111 T CB -0.856 68.137 68.868 0.209 0.000 0.874 111 T HN 0.399 nan 8.240 nan 0.000 0.494 112 L N -0.212 120.981 121.223 -0.050 0.000 2.179 112 L HA 0.163 4.503 4.340 0.000 0.000 0.208 112 L C 3.150 179.986 176.870 -0.058 0.000 1.096 112 L CA 0.995 55.829 54.840 -0.010 0.000 0.779 112 L CB -0.280 41.789 42.059 0.015 0.000 0.922 112 L HN 0.169 nan 8.230 nan 0.000 0.443 113 R N -0.705 119.688 120.500 -0.179 0.000 2.246 113 R HA 0.101 4.441 4.340 0.000 0.000 0.199 113 R C 0.232 176.384 176.300 -0.247 0.000 0.984 113 R CA 0.130 56.109 56.100 -0.203 0.000 1.015 113 R CB 0.105 30.255 30.300 -0.251 0.000 0.930 113 R HN 0.387 nan 8.270 nan 0.000 0.475 114 N N 0.154 118.637 118.700 -0.361 0.000 2.471 114 N HA 0.281 5.021 4.740 0.000 0.000 0.288 114 N C -0.840 174.797 175.510 0.211 0.000 1.220 114 N CA -0.196 52.715 53.050 -0.232 0.000 0.893 114 N CB 2.197 40.160 38.487 -0.872 0.000 1.256 114 N HN -0.233 nan 8.380 nan 0.000 0.534 115 T N 0.313 115.100 114.554 0.389 0.000 2.861 115 T HA 0.330 4.680 4.350 0.000 0.000 0.287 115 T C -0.131 174.788 174.700 0.364 0.000 1.003 115 T CA -0.494 61.819 62.100 0.355 0.000 0.977 115 T CB 1.797 70.775 68.868 0.184 0.000 0.996 115 T HN 0.065 nan 8.240 nan 0.000 0.448 116 V N 2.318 122.275 119.914 0.072 0.000 2.498 116 V HA 0.198 4.318 4.120 0.000 0.000 0.279 116 V C 0.949 177.014 176.094 -0.048 0.000 1.048 116 V CA -0.891 61.294 62.300 -0.192 0.000 0.967 116 V CB 1.042 32.624 31.823 -0.400 0.000 0.988 116 V HN 1.130 nan 8.190 nan 0.000 0.473 117 C N 5.542 124.826 119.300 -0.027 0.000 2.648 117 C HA 0.170 4.630 4.460 0.000 0.000 0.415 117 C C 2.221 177.196 174.990 -0.025 0.000 1.366 117 C CA 0.416 59.437 59.018 0.004 0.000 1.756 117 C CB -0.030 27.725 27.740 0.024 0.000 2.549 117 C HN 1.127 nan 8.230 nan 0.000 0.597 118 T N 2.915 117.464 114.554 -0.010 0.000 2.962 118 T HA -0.100 4.250 4.350 0.000 0.000 0.270 118 T C 1.419 176.111 174.700 -0.015 0.000 1.088 118 T CA 1.768 63.859 62.100 -0.016 0.000 1.127 118 T CB -0.238 68.627 68.868 -0.005 0.000 0.883 118 T HN 0.604 nan 8.240 nan 0.000 0.493 119 V N 1.718 121.629 119.914 -0.006 0.000 2.283 119 V HA -0.065 4.055 4.120 0.000 0.000 0.239 119 V C 3.214 179.303 176.094 -0.007 0.000 1.035 119 V CA 1.503 63.801 62.300 -0.004 0.000 1.018 119 V CB -0.691 31.135 31.823 0.004 0.000 0.658 119 V HN 0.882 nan 8.190 nan 0.000 0.459 120 C N -0.033 119.264 119.300 -0.005 0.000 2.673 120 C HA 0.575 5.035 4.460 0.000 0.000 0.264 120 C C 2.006 176.981 174.990 -0.025 0.000 1.304 120 C CA -0.093 58.922 59.018 -0.006 0.000 1.727 120 C CB -0.420 27.325 27.740 0.009 0.000 1.932 120 C HN 0.992 nan 8.230 nan 0.000 0.563 121 G N 0.875 109.646 108.800 -0.048 0.000 2.159 121 G HA2 -0.236 3.724 3.960 0.000 0.000 0.256 121 G HA3 -0.236 3.724 3.960 0.000 0.000 0.256 121 G C -0.102 174.709 174.900 -0.148 0.000 0.977 121 G CA 0.759 45.801 45.100 -0.096 0.000 0.652 121 G HN 0.622 nan 8.290 nan 0.000 0.531 122 M N -1.360 118.185 119.600 -0.091 0.000 2.753 122 M HA 0.594 5.074 4.480 0.000 0.000 0.299 122 M C 0.014 176.293 176.300 -0.035 0.000 1.219 122 M CA -1.009 54.244 55.300 -0.079 0.000 0.900 122 M CB 1.032 33.666 32.600 0.056 0.000 1.628 122 M HN 0.139 nan 8.290 nan 0.000 0.502 123 W N 1.303 122.710 121.300 0.177 0.000 2.253 123 W HA 0.213 4.873 4.660 -0.000 0.000 0.322 123 W C 0.076 176.760 176.519 0.275 0.000 1.342 123 W CA -0.232 57.264 57.345 0.253 0.000 1.218 123 W CB 0.056 29.732 29.460 0.361 0.000 1.205 123 W HN 0.317 nan 8.180 nan 0.000 0.551 124 K N 2.104 122.787 120.400 0.472 0.000 2.436 124 K HA 0.298 4.618 4.320 0.000 0.000 0.282 124 K C 0.917 177.696 176.600 0.298 0.000 1.044 124 K CA 1.419 57.882 56.287 0.293 0.000 1.028 124 K CB 0.202 32.827 32.500 0.209 0.000 0.919 124 K HN 0.684 nan 8.250 nan 0.000 0.474 125 G N 2.953 111.839 108.800 0.143 0.000 2.213 125 G HA2 -0.243 3.717 3.960 0.000 0.000 0.226 125 G HA3 -0.243 3.717 3.960 0.000 0.000 0.226 125 G C -0.698 174.010 174.900 -0.320 0.000 0.992 125 G CA -0.147 44.884 45.100 -0.115 0.000 0.632 125 G HN 0.486 nan 8.290 nan 0.000 0.511 126 Y N -0.611 119.810 120.300 0.200 0.000 2.422 126 Y HA 0.517 5.067 4.550 0.000 0.000 0.344 126 Y C 1.153 177.176 175.900 0.205 0.000 1.097 126 Y CA -0.416 57.803 58.100 0.198 0.000 1.307 126 Y CB 1.315 39.923 38.460 0.248 0.000 1.102 126 Y HN 1.161 nan 8.280 nan 0.000 0.520 127 G N -0.038 108.910 108.800 0.248 0.000 2.490 127 G HA2 -0.334 3.626 3.960 0.000 0.000 0.214 127 G HA3 -0.334 3.626 3.960 0.000 0.000 0.214 127 G C 0.462 175.450 174.900 0.146 0.000 1.151 127 G CA -0.372 44.844 45.100 0.194 0.000 0.684 127 G HN 0.799 nan 8.290 nan 0.000 0.518 128 C N 2.616 122.019 119.300 0.170 0.000 2.596 128 C HA 0.532 4.992 4.460 0.000 0.000 0.414 128 C C 1.688 176.725 174.990 0.079 0.000 1.396 128 C CA 1.117 60.205 59.018 0.115 0.000 1.698 128 C CB -1.369 26.448 27.740 0.129 0.000 2.572 128 C HN 1.956 nan 8.230 nan 0.000 0.604 129 S N 0.000 115.734 115.700 0.056 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.224 58.200 0.041 0.000 1.107 129 S CB 0.000 63.221 63.200 0.035 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517