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 1i5n_1_C DATA FIRST_RESID 5 DATA SEQUENCE ISDFYQTFFD EADELLADXE QHLLDLVPES PDAEQLNAIF RAAHSIKGGA DATA SEQUENCE GTFGFTILQE TTHLXENLLD EARRGEXQLN TDIINLFLET KDIXQEQLDA DATA SEQUENCE YKNSEEPDAA SFEYICNALR QLALE 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.120 176.117 0.005 0.000 1.063 5 I CA 0.000 61.303 61.300 0.004 0.000 1.566 5 I CB 0.000 nan 38.000 nan 0.000 1.214 6 S N 1.134 116.874 115.700 0.067 0.000 2.507 6 S HA -0.114 4.355 4.470 -0.003 0.000 0.235 6 S C 1.325 176.035 174.600 0.183 0.000 0.988 6 S CA 1.378 59.730 58.200 0.254 0.000 0.944 6 S CB -0.433 62.953 63.200 0.311 0.000 0.762 6 S HN 0.816 nan 8.310 nan 0.000 0.526 7 D N 0.321 120.721 120.400 0.001 0.000 2.347 7 D HA 0.045 4.684 4.640 -0.003 0.000 0.215 7 D C 0.375 176.377 176.300 -0.496 0.000 0.976 7 D CA 0.688 54.530 54.000 -0.263 0.000 0.884 7 D CB -0.023 40.508 40.800 -0.448 0.000 0.915 7 D HN 0.454 nan 8.370 nan 0.000 0.526 8 F N -0.933 119.042 119.950 0.041 0.000 2.654 8 F HA 0.173 4.698 4.527 -0.003 0.000 0.303 8 F C 1.341 177.173 175.800 0.053 0.000 1.099 8 F CA -0.579 57.473 58.000 0.087 0.000 1.270 8 F CB 0.033 39.095 39.000 0.104 0.000 1.024 8 F HN -0.183 nan 8.300 nan 0.000 0.548 9 Y N 0.934 121.252 120.300 0.031 0.000 2.114 9 Y HA -0.250 4.298 4.550 -0.003 0.000 0.284 9 Y C 2.389 177.985 175.900 -0.507 0.000 1.143 9 Y CA 1.665 59.493 58.100 -0.455 0.000 1.135 9 Y CB -0.734 37.532 38.460 -0.323 0.000 0.980 9 Y HN 0.044 nan 8.280 nan 0.000 0.499 10 Q N -0.744 119.071 119.800 0.025 0.000 2.112 10 Q HA -0.185 4.154 4.340 -0.003 0.000 0.206 10 Q C 2.222 178.271 176.000 0.083 0.000 0.987 10 Q CA 2.593 58.457 55.803 0.102 0.000 0.858 10 Q CB -0.768 28.028 28.738 0.097 0.000 0.905 10 Q HN 0.371 nan 8.270 nan 0.000 0.420 11 T N 0.238 114.844 114.554 0.086 0.000 2.708 11 T HA -0.156 4.192 4.350 -0.003 0.000 0.266 11 T C 1.361 176.149 174.700 0.146 0.000 1.037 11 T CA 1.281 63.464 62.100 0.139 0.000 1.146 11 T CB -0.448 68.559 68.868 0.232 0.000 0.865 11 T HN 0.338 nan 8.240 nan 0.000 0.435 12 F N 0.517 120.426 119.950 -0.067 0.000 2.186 12 F HA 0.025 4.551 4.527 -0.001 0.000 0.299 12 F C 1.794 177.605 175.800 0.018 0.000 1.090 12 F CA 1.041 58.980 58.000 -0.102 0.000 1.307 12 F CB -0.306 38.416 39.000 -0.463 0.000 1.019 12 F HN 0.155 nan 8.300 nan 0.000 0.489 13 F N 0.631 120.492 119.950 -0.149 0.000 2.134 13 F HA -0.260 4.266 4.527 -0.002 0.000 0.299 13 F C 2.230 177.916 175.800 -0.191 0.000 1.097 13 F CA 0.711 58.586 58.000 -0.208 0.000 1.264 13 F CB -0.384 38.581 39.000 -0.058 0.000 1.001 13 F HN -0.022 nan 8.300 nan 0.000 0.479 14 D N 0.419 120.874 120.400 0.091 0.000 2.097 14 D HA -0.164 4.474 4.640 -0.003 0.000 0.195 14 D C 1.969 178.259 176.300 -0.017 0.000 0.989 14 D CA 1.341 55.363 54.000 0.037 0.000 0.827 14 D CB -0.499 40.334 40.800 0.055 0.000 0.966 14 D HN 0.367 nan 8.370 nan 0.000 0.456 15 E N 0.679 120.859 120.200 -0.033 0.000 2.077 15 E HA -0.113 4.235 4.350 -0.003 0.000 0.193 15 E C 2.117 178.646 176.600 -0.118 0.000 0.989 15 E CA 1.067 57.445 56.400 -0.036 0.000 0.800 15 E CB -0.072 29.654 29.700 0.043 0.000 0.746 15 E HN 0.196 nan 8.360 nan 0.000 0.452 16 A N 1.652 124.281 122.820 -0.318 0.000 1.902 16 A HA -0.232 4.086 4.320 -0.003 0.000 0.217 16 A C 1.718 179.212 177.584 -0.150 0.000 1.181 16 A CA 1.736 53.573 52.037 -0.333 0.000 0.623 16 A CB -0.417 18.193 19.000 -0.649 0.000 0.818 16 A HN 0.102 nan 8.150 nan 0.000 0.443 17 D N -0.526 119.803 120.400 -0.119 0.000 2.104 17 D HA -0.176 4.463 4.640 -0.003 0.000 0.194 17 D C 1.919 178.187 176.300 -0.053 0.000 0.994 17 D CA 1.797 55.752 54.000 -0.075 0.000 0.830 17 D CB -0.307 40.458 40.800 -0.058 0.000 0.959 17 D HN 0.574 nan 8.370 nan 0.000 0.452 18 E N 0.650 120.825 120.200 -0.043 0.000 2.051 18 E HA -0.098 4.251 4.350 -0.003 0.000 0.192 18 E C 2.296 178.883 176.600 -0.022 0.000 0.991 18 E CA 0.745 57.129 56.400 -0.026 0.000 0.799 18 E CB -0.415 29.279 29.700 -0.010 0.000 0.748 18 E HN 0.247 nan 8.360 nan 0.000 0.449 19 L N -0.066 121.147 121.223 -0.016 0.000 2.083 19 L HA -0.151 4.187 4.340 -0.003 0.000 0.209 19 L C 2.558 179.428 176.870 -0.001 0.000 1.083 19 L CA 0.888 55.732 54.840 0.006 0.000 0.752 19 L CB -0.430 41.641 42.059 0.020 0.000 0.899 19 L HN 0.205 nan 8.230 nan 0.000 0.433 20 L N -0.474 120.739 121.223 -0.016 0.000 2.056 20 L HA -0.165 4.174 4.340 -0.003 0.000 0.207 20 L C 2.885 179.744 176.870 -0.018 0.000 1.078 20 L CA 1.112 55.946 54.840 -0.010 0.000 0.749 20 L CB -0.692 41.356 42.059 -0.018 0.000 0.901 20 L HN 0.230 nan 8.230 nan 0.000 0.433 21 A N -0.954 121.846 122.820 -0.033 0.000 1.898 21 A HA -0.128 4.190 4.320 -0.003 0.000 0.216 21 A C 1.236 178.775 177.584 -0.074 0.000 1.181 21 A CA 1.023 53.034 52.037 -0.044 0.000 0.620 21 A CB -0.388 18.585 19.000 -0.045 0.000 0.819 21 A HN 0.282 nan 8.150 nan 0.000 0.442 25 Q N 0.913 120.684 119.800 -0.049 0.000 2.096 25 Q HA -0.136 4.202 4.340 -0.003 0.000 0.204 25 Q C 1.475 177.479 176.000 0.006 0.000 0.982 25 Q CA 2.596 58.361 55.803 -0.063 0.000 0.850 25 Q CB -0.431 28.212 28.738 -0.157 0.000 0.901 25 Q HN 0.588 nan 8.270 nan 0.000 0.422 26 H N -0.986 118.105 119.070 0.036 0.000 2.353 26 H HA -0.054 4.501 4.556 -0.002 0.000 0.300 26 H C 1.952 177.312 175.328 0.054 0.000 1.090 26 H CA 1.151 57.224 56.048 0.042 0.000 1.327 26 H CB 0.077 29.863 29.762 0.040 0.000 1.383 26 H HN 0.184 nan 8.280 nan 0.000 0.508 27 L N 0.286 121.622 121.223 0.189 0.000 2.083 27 L HA -0.208 4.131 4.340 -0.003 0.000 0.209 27 L C 2.153 179.099 176.870 0.126 0.000 1.083 27 L CA 0.887 55.822 54.840 0.159 0.000 0.752 27 L CB -0.252 41.902 42.059 0.159 0.000 0.899 27 L HN 0.297 nan 8.230 nan 0.000 0.433 28 L N -0.699 120.584 121.223 0.099 0.000 2.093 28 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 28 L C 1.545 178.458 176.870 0.071 0.000 1.085 28 L CA 0.925 55.809 54.840 0.073 0.000 0.755 28 L CB -0.430 41.660 42.059 0.051 0.000 0.904 28 L HN 0.276 nan 8.230 nan 0.000 0.435 29 D N -0.076 120.376 120.400 0.087 0.000 2.340 29 D HA 0.085 4.723 4.640 -0.003 0.000 0.220 29 D C 0.457 176.804 176.300 0.078 0.000 1.039 29 D CA 0.157 54.205 54.000 0.080 0.000 0.866 29 D CB 0.290 41.147 40.800 0.095 0.000 0.913 29 D HN 0.065 nan 8.370 nan 0.000 0.523 30 L N 0.963 122.238 121.223 0.086 0.000 2.395 30 L HA 0.159 4.498 4.340 -0.003 0.000 0.269 30 L C -0.371 176.535 176.870 0.061 0.000 1.133 30 L CA -0.357 54.529 54.840 0.077 0.000 0.812 30 L CB 1.569 43.687 42.059 0.098 0.000 1.125 30 L HN -0.295 nan 8.230 nan 0.000 0.452 31 V N 7.992 127.936 119.914 0.049 0.000 2.288 31 V HA 0.260 4.379 4.120 -0.003 0.000 0.266 31 V C -1.338 174.780 176.094 0.039 0.000 1.048 31 V CA -1.029 61.294 62.300 0.038 0.000 0.842 31 V CB 0.595 32.436 31.823 0.030 0.000 1.064 31 V HN 0.807 nan 8.190 nan 0.000 0.472 32 P HA -0.243 nan 4.420 nan 0.000 0.217 32 P C 0.923 178.240 177.300 0.027 0.000 1.162 32 P CA 1.660 64.782 63.100 0.037 0.000 0.901 32 P CB 0.511 32.224 31.700 0.023 0.000 0.793 33 E N -0.860 119.351 120.200 0.019 0.000 2.494 33 E HA 0.093 4.441 4.350 -0.003 0.000 0.193 33 E C 0.108 176.717 176.600 0.015 0.000 1.074 33 E CA 0.146 56.555 56.400 0.014 0.000 0.867 33 E CB -0.035 29.670 29.700 0.009 0.000 0.924 33 E HN 0.165 nan 8.360 nan 0.000 0.502 34 S N 1.334 117.046 115.700 0.019 0.000 2.584 34 S HA 0.107 4.575 4.470 -0.003 0.000 0.189 34 S C -2.605 172.008 174.600 0.021 0.000 0.869 34 S CA -0.811 57.400 58.200 0.017 0.000 1.097 34 S CB 0.729 63.938 63.200 0.014 0.000 1.677 34 S HN 0.119 nan 8.310 nan 0.000 0.460 35 P HA 0.069 nan 4.420 nan 0.000 0.267 35 P C -0.631 176.681 177.300 0.020 0.000 1.205 35 P CA 0.144 63.264 63.100 0.032 0.000 0.765 35 P CB 0.532 32.259 31.700 0.046 0.000 0.828 36 D N 3.100 123.510 120.400 0.017 0.000 2.358 36 D HA 0.058 4.696 4.640 -0.003 0.000 0.258 36 D C 1.404 177.703 176.300 -0.002 0.000 1.223 36 D CA -0.050 53.953 54.000 0.006 0.000 0.886 36 D CB 1.233 42.035 40.800 0.004 0.000 1.120 36 D HN 0.339 nan 8.370 nan 0.000 0.482 37 A N 5.484 128.300 122.820 -0.006 0.000 1.915 37 A HA -0.257 4.061 4.320 -0.003 0.000 0.220 37 A C 1.879 179.449 177.584 -0.023 0.000 1.198 37 A CA 1.422 53.450 52.037 -0.015 0.000 0.647 37 A CB -0.290 18.699 19.000 -0.018 0.000 0.825 37 A HN 0.667 nan 8.150 nan 0.000 0.456 38 E N -0.294 119.890 120.200 -0.027 0.000 2.152 38 E HA -0.161 4.187 4.350 -0.003 0.000 0.192 38 E C 2.200 178.758 176.600 -0.070 0.000 0.983 38 E CA 1.212 57.589 56.400 -0.038 0.000 0.818 38 E CB -0.466 29.216 29.700 -0.031 0.000 0.758 38 E HN 0.820 nan 8.360 nan 0.000 0.467 39 Q N 0.085 119.840 119.800 -0.075 0.000 2.084 39 Q HA -0.125 4.213 4.340 -0.003 0.000 0.202 39 Q C 2.202 178.142 176.000 -0.099 0.000 0.978 39 Q CA 0.780 56.502 55.803 -0.135 0.000 0.844 39 Q CB -0.149 28.550 28.738 -0.064 0.000 0.898 39 Q HN 0.115 nan 8.270 nan 0.000 0.426 40 L N 1.481 122.688 121.223 -0.026 0.000 2.046 40 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 40 L C 1.738 178.630 176.870 0.038 0.000 1.077 40 L CA 1.640 56.491 54.840 0.019 0.000 0.747 40 L CB -0.653 41.423 42.059 0.028 0.000 0.896 40 L HN 0.196 nan 8.230 nan 0.000 0.432 41 N N -0.103 118.602 118.700 0.009 0.000 2.069 41 N HA -0.172 4.567 4.740 -0.003 0.000 0.191 41 N C 1.804 177.366 175.510 0.087 0.000 1.031 41 N CA 1.638 54.714 53.050 0.043 0.000 0.852 41 N CB -0.377 38.109 38.487 -0.002 0.000 1.018 41 N HN 0.471 nan 8.380 nan 0.000 0.423 42 A N 1.079 123.888 122.820 -0.018 0.000 1.972 42 A HA -0.066 4.252 4.320 -0.003 0.000 0.219 42 A C 2.339 179.944 177.584 0.035 0.000 1.169 42 A CA 0.885 52.896 52.037 -0.044 0.000 0.635 42 A CB -0.534 18.284 19.000 -0.305 0.000 0.810 42 A HN 0.224 nan 8.150 nan 0.000 0.446 43 I N -2.084 118.504 120.570 0.030 0.000 2.233 43 I HA -0.163 4.005 4.170 -0.003 0.000 0.243 43 I C 2.328 178.480 176.117 0.059 0.000 1.093 43 I CA 1.343 62.686 61.300 0.071 0.000 1.380 43 I CB -0.342 37.688 38.000 0.050 0.000 1.067 43 I HN 0.462 nan 8.210 nan 0.000 0.413 44 F N 2.059 121.997 119.950 -0.019 0.000 2.095 44 F HA -0.263 4.262 4.527 -0.003 0.000 0.298 44 F C 2.752 178.582 175.800 0.051 0.000 1.104 44 F CA 1.798 59.795 58.000 -0.005 0.000 1.232 44 F CB -0.356 38.632 39.000 -0.020 0.000 0.987 44 F HN -0.160 nan 8.300 nan 0.000 0.475 45 R N 0.507 121.103 120.500 0.160 0.000 2.083 45 R HA -0.193 4.145 4.340 -0.003 0.000 0.237 45 R C 2.372 178.690 176.300 0.029 0.000 1.137 45 R CA 1.527 57.694 56.100 0.112 0.000 0.951 45 R CB -0.785 29.615 30.300 0.167 0.000 0.851 45 R HN 0.423 nan 8.270 nan 0.000 0.434 46 A N 0.731 123.573 122.820 0.037 0.000 1.883 46 A HA -0.144 4.174 4.320 -0.003 0.000 0.217 46 A C 2.398 179.975 177.584 -0.012 0.000 1.186 46 A CA 1.880 53.940 52.037 0.039 0.000 0.624 46 A CB -0.930 18.110 19.000 0.067 0.000 0.822 46 A HN 0.572 nan 8.150 nan 0.000 0.444 47 A N -1.061 121.708 122.820 -0.086 0.000 1.902 47 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 47 A C 2.038 179.539 177.584 -0.138 0.000 1.181 47 A CA 2.200 54.168 52.037 -0.114 0.000 0.623 47 A CB -0.948 17.941 19.000 -0.184 0.000 0.818 47 A HN 0.782 nan 8.150 nan 0.000 0.443 48 H N -0.294 118.543 119.070 -0.388 0.000 2.352 48 H HA -0.097 4.457 4.556 -0.003 0.000 0.299 48 H C 2.404 177.665 175.328 -0.111 0.000 1.097 48 H CA 2.007 57.852 56.048 -0.338 0.000 1.311 48 H CB -0.203 29.256 29.762 -0.504 0.000 1.377 48 H HN 0.408 nan 8.280 nan 0.000 0.504 49 S N -0.751 114.915 115.700 -0.057 0.000 2.368 49 S HA -0.085 4.384 4.470 -0.003 0.000 0.225 49 S C 2.220 176.853 174.600 0.054 0.000 1.030 49 S CA 1.276 59.471 58.200 -0.010 0.000 0.999 49 S CB -0.331 62.918 63.200 0.081 0.000 0.844 49 S HN 0.481 nan 8.310 nan 0.000 0.459 50 I N 1.143 121.768 120.570 0.093 0.000 2.202 50 I HA -0.170 3.998 4.170 -0.003 0.000 0.242 50 I C 2.657 178.876 176.117 0.170 0.000 1.091 50 I CA 1.298 62.737 61.300 0.232 0.000 1.368 50 I CB -0.541 37.559 38.000 0.167 0.000 1.058 50 I HN 0.353 nan 8.210 nan 0.000 0.410 51 K N 1.295 121.708 120.400 0.021 0.000 2.032 51 K HA -0.192 4.127 4.320 -0.003 0.000 0.209 51 K C 2.121 178.656 176.600 -0.108 0.000 1.048 51 K CA 1.888 58.160 56.287 -0.025 0.000 0.927 51 K CB -0.403 32.052 32.500 -0.075 0.000 0.712 51 K HN 0.386 nan 8.250 nan 0.000 0.441 52 G N -0.112 108.561 108.800 -0.213 0.000 2.418 52 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.217 52 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.217 52 G C 1.536 176.282 174.900 -0.256 0.000 1.158 52 G CA 0.966 45.918 45.100 -0.246 0.000 0.771 52 G HN 0.499 nan 8.290 nan 0.000 0.545 53 G N 1.130 109.787 108.800 -0.237 0.000 2.421 53 G HA2 0.037 3.995 3.960 -0.003 0.000 0.216 53 G HA3 0.037 3.995 3.960 -0.003 0.000 0.216 53 G C 2.079 176.617 174.900 -0.604 0.000 1.171 53 G CA 1.560 46.312 45.100 -0.579 0.000 0.775 53 G HN 0.644 nan 8.290 nan 0.000 0.543 54 A N 0.908 123.580 122.820 -0.246 0.000 1.908 54 A HA 0.107 4.425 4.320 -0.003 0.000 0.218 54 A C 2.709 180.191 177.584 -0.168 0.000 1.181 54 A CA 2.198 54.218 52.037 -0.029 0.000 0.627 54 A CB -1.104 18.018 19.000 0.204 0.000 0.818 54 A HN 0.555 nan 8.150 nan 0.000 0.445 55 G N -1.252 107.438 108.800 -0.184 0.000 2.418 55 G HA2 -0.161 3.798 3.960 -0.003 0.000 0.217 55 G HA3 -0.161 3.798 3.960 -0.003 0.000 0.217 55 G C 1.574 176.283 174.900 -0.317 0.000 1.158 55 G CA 1.639 46.617 45.100 -0.203 0.000 0.771 55 G HN 0.432 nan 8.290 nan 0.000 0.545 56 T N 0.929 115.214 114.554 -0.448 0.000 2.746 56 T HA -0.062 4.286 4.350 -0.003 0.000 0.267 56 T C 1.804 176.001 174.700 -0.838 0.000 1.039 56 T CA 0.960 62.668 62.100 -0.652 0.000 1.142 56 T CB -0.293 68.068 68.868 -0.845 0.000 0.866 56 T HN 0.273 nan 8.240 nan 0.000 0.444 57 F N 0.649 120.126 119.950 -0.788 0.000 2.797 57 F HA 0.365 4.891 4.527 -0.002 0.000 0.302 57 F C 1.828 177.125 175.800 -0.838 0.000 1.130 57 F CA -0.020 57.384 58.000 -0.993 0.000 1.387 57 F CB -0.269 37.755 39.000 -1.627 0.000 1.107 57 F HN 0.273 nan 8.300 nan 0.000 0.577 58 G N 0.440 108.984 108.800 -0.427 0.000 2.160 58 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.244 58 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.244 58 G C 0.150 175.037 174.900 -0.023 0.000 1.022 58 G CA -0.533 44.456 45.100 -0.186 0.000 0.741 58 G HN 0.413 nan 8.290 nan 0.000 0.508 59 F N 1.941 121.802 119.950 -0.147 0.000 2.605 59 F HA 0.193 4.718 4.527 -0.002 0.000 0.352 59 F C 2.117 177.910 175.800 -0.012 0.000 1.236 59 F CA -0.221 57.609 58.000 -0.283 0.000 1.267 59 F CB 0.217 38.858 39.000 -0.599 0.000 1.632 59 F HN 0.108 nan 8.300 nan 0.000 0.639 60 T N 1.313 115.989 114.554 0.203 0.000 2.624 60 T HA -0.274 4.074 4.350 -0.003 0.000 0.268 60 T C 2.098 176.832 174.700 0.057 0.000 1.041 60 T CA 1.592 63.758 62.100 0.110 0.000 1.159 60 T CB -0.099 68.811 68.868 0.069 0.000 0.863 60 T HN 0.454 nan 8.240 nan 0.000 0.434 61 I N 0.383 120.927 120.570 -0.044 0.000 2.226 61 I HA -0.134 4.034 4.170 -0.003 0.000 0.245 61 I C 2.346 178.450 176.117 -0.022 0.000 1.100 61 I CA 0.878 61.931 61.300 -0.412 0.000 1.374 61 I CB -0.341 37.278 38.000 -0.635 0.000 1.057 61 I HN 0.158 nan 8.210 nan 0.000 0.413 62 L N 0.408 121.762 121.223 0.219 0.000 2.056 62 L HA -0.221 4.117 4.340 -0.003 0.000 0.207 62 L C 2.479 179.497 176.870 0.245 0.000 1.078 62 L CA 1.791 56.798 54.840 0.279 0.000 0.749 62 L CB -0.843 41.469 42.059 0.423 0.000 0.901 62 L HN 0.245 nan 8.230 nan 0.000 0.433 63 Q N -0.420 119.512 119.800 0.221 0.000 2.050 63 Q HA -0.296 4.042 4.340 -0.003 0.000 0.202 63 Q C 2.162 178.286 176.000 0.206 0.000 0.980 63 Q CA 2.219 58.123 55.803 0.168 0.000 0.840 63 Q CB -0.041 28.758 28.738 0.101 0.000 0.898 63 Q HN 0.710 nan 8.270 nan 0.000 0.424 64 E N -0.423 119.926 120.200 0.249 0.000 2.077 64 E HA -0.134 4.215 4.350 -0.003 0.000 0.193 64 E C 1.829 178.634 176.600 0.343 0.000 0.989 64 E CA 2.084 58.686 56.400 0.336 0.000 0.800 64 E CB -0.271 29.693 29.700 0.440 0.000 0.746 64 E HN 0.273 nan 8.360 nan 0.000 0.452 65 T N -0.228 114.559 114.554 0.387 0.000 2.720 65 T HA -0.157 4.192 4.350 -0.003 0.000 0.268 65 T C 1.807 176.626 174.700 0.200 0.000 1.037 65 T CA 1.927 64.211 62.100 0.306 0.000 1.144 65 T CB -0.619 68.446 68.868 0.328 0.000 0.864 65 T HN 0.289 nan 8.240 nan 0.000 0.444 66 T N 0.532 115.202 114.554 0.194 0.000 2.857 66 T HA -0.105 4.243 4.350 -0.003 0.000 0.266 66 T C 1.795 176.581 174.700 0.143 0.000 1.048 66 T CA 1.333 63.514 62.100 0.135 0.000 1.139 66 T CB -0.386 68.557 68.868 0.125 0.000 0.874 66 T HN 0.496 nan 8.240 nan 0.000 0.455 67 H N 1.490 120.603 119.070 0.072 0.000 2.319 67 H HA 0.084 4.638 4.556 -0.003 0.000 0.299 67 H C 0.890 176.261 175.328 0.071 0.000 1.092 67 H CA 0.963 57.049 56.048 0.064 0.000 1.302 67 H CB -0.871 28.936 29.762 0.076 0.000 1.373 67 H HN 0.246 nan 8.280 nan 0.000 0.497 71 N N 1.601 120.349 118.700 0.081 0.000 2.061 71 N HA -0.142 4.596 4.740 -0.003 0.000 0.193 71 N C 1.975 177.550 175.510 0.108 0.000 1.030 71 N CA 1.706 54.800 53.050 0.073 0.000 0.856 71 N CB -0.265 38.185 38.487 -0.062 0.000 1.023 71 N HN 0.285 nan 8.380 nan 0.000 0.424 72 L N 0.247 121.539 121.223 0.115 0.000 2.056 72 L HA -0.078 4.261 4.340 -0.003 0.000 0.207 72 L C 2.197 179.191 176.870 0.207 0.000 1.078 72 L CA 0.658 55.610 54.840 0.187 0.000 0.749 72 L CB -0.430 41.822 42.059 0.323 0.000 0.901 72 L HN 0.140 nan 8.230 nan 0.000 0.433 73 L N -0.595 120.711 121.223 0.139 0.000 2.079 73 L HA -0.244 4.095 4.340 -0.003 0.000 0.210 73 L C 2.316 179.307 176.870 0.200 0.000 1.081 73 L CA 1.051 55.977 54.840 0.144 0.000 0.752 73 L CB -0.591 41.525 42.059 0.095 0.000 0.896 73 L HN 0.315 nan 8.230 nan 0.000 0.433 74 D N 0.233 120.775 120.400 0.237 0.000 2.084 74 D HA -0.193 4.445 4.640 -0.003 0.000 0.194 74 D C 2.071 178.383 176.300 0.021 0.000 0.990 74 D CA 1.264 55.303 54.000 0.065 0.000 0.826 74 D CB 0.043 40.910 40.800 0.111 0.000 0.971 74 D HN 0.361 nan 8.370 nan 0.000 0.453 75 E N 0.372 120.612 120.200 0.066 0.000 2.171 75 E HA -0.200 4.148 4.350 -0.003 0.000 0.197 75 E C 1.976 178.604 176.600 0.048 0.000 0.997 75 E CA 0.974 57.403 56.400 0.049 0.000 0.810 75 E CB -0.006 29.732 29.700 0.064 0.000 0.738 75 E HN 0.218 nan 8.360 nan 0.000 0.467 76 A N 2.026 124.894 122.820 0.081 0.000 1.841 76 A HA -0.212 4.106 4.320 -0.003 0.000 0.214 76 A C 2.139 179.746 177.584 0.037 0.000 1.195 76 A CA 1.722 53.809 52.037 0.083 0.000 0.611 76 A CB -0.562 18.528 19.000 0.150 0.000 0.835 76 A HN 0.265 nan 8.150 nan 0.000 0.443 77 R N -0.699 119.808 120.500 0.012 0.000 2.193 77 R HA -0.045 4.293 4.340 -0.003 0.000 0.229 77 R C 2.096 178.363 176.300 -0.056 0.000 1.110 77 R CA 1.485 57.565 56.100 -0.035 0.000 0.988 77 R CB -0.308 29.938 30.300 -0.091 0.000 0.871 77 R HN 0.441 nan 8.270 nan 0.000 0.458 78 R N 0.012 120.481 120.500 -0.053 0.000 2.060 78 R HA 0.032 4.370 4.340 -0.003 0.000 0.225 78 R C 1.207 177.492 176.300 -0.025 0.000 1.155 78 R CA 2.134 58.204 56.100 -0.051 0.000 0.930 78 R CB -0.102 30.172 30.300 -0.043 0.000 0.829 78 R HN 0.475 nan 8.270 nan 0.000 0.433 79 G N -1.247 107.548 108.800 -0.008 0.000 3.272 79 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.219 79 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.219 79 G C -0.494 174.410 174.900 0.006 0.000 0.952 79 G CA -0.272 44.828 45.100 -0.000 0.000 0.833 79 G HN 0.339 nan 8.290 nan 0.000 0.608 83 L N 1.831 123.065 121.223 0.018 0.000 2.331 83 L HA 0.723 5.061 4.340 -0.003 0.000 0.268 83 L C -0.163 176.700 176.870 -0.012 0.000 1.015 83 L CA -0.668 54.174 54.840 0.004 0.000 0.807 83 L CB 1.502 43.590 42.059 0.049 0.000 1.293 83 L HN 0.928 nan 8.230 nan 0.000 0.451 84 N N -2.773 115.906 118.700 -0.034 0.000 3.449 84 N HA 0.221 4.959 4.740 -0.003 0.000 0.312 84 N C -0.132 175.357 175.510 -0.035 0.000 1.582 84 N CA -0.558 52.475 53.050 -0.028 0.000 0.850 84 N CB 0.603 39.070 38.487 -0.034 0.000 1.822 84 N HN 0.297 nan 8.380 nan 0.000 0.577 85 T N -0.970 113.568 114.554 -0.026 0.000 2.904 85 T HA -0.018 4.330 4.350 -0.003 0.000 0.267 85 T C 0.380 175.056 174.700 -0.041 0.000 1.059 85 T CA 1.299 63.387 62.100 -0.021 0.000 1.137 85 T CB -0.465 68.398 68.868 -0.008 0.000 0.879 85 T HN 0.444 nan 8.240 nan 0.000 0.467 86 D N 1.141 121.507 120.400 -0.055 0.000 2.144 86 D HA 0.047 4.685 4.640 -0.003 0.000 0.200 86 D C 2.056 178.277 176.300 -0.132 0.000 0.978 86 D CA 0.716 54.675 54.000 -0.069 0.000 0.833 86 D CB -0.152 40.613 40.800 -0.058 0.000 0.961 86 D HN 0.366 nan 8.370 nan 0.000 0.470 87 I N 0.822 121.276 120.570 -0.193 0.000 2.353 87 I HA -0.182 3.987 4.170 -0.003 0.000 0.248 87 I C 2.173 177.969 176.117 -0.534 0.000 1.119 87 I CA 0.425 61.487 61.300 -0.397 0.000 1.417 87 I CB 0.016 37.784 38.000 -0.386 0.000 1.078 87 I HN -0.040 nan 8.210 nan 0.000 0.421 88 I N 1.031 121.455 120.570 -0.244 0.000 2.315 88 I HA -0.236 3.932 4.170 -0.003 0.000 0.248 88 I C 2.118 178.236 176.117 0.001 0.000 1.117 88 I CA 1.427 62.693 61.300 -0.057 0.000 1.404 88 I CB -1.338 36.684 38.000 0.037 0.000 1.071 88 I HN 0.325 nan 8.210 nan 0.000 0.419 89 N N 0.823 119.502 118.700 -0.035 0.000 2.244 89 N HA -0.150 4.588 4.740 -0.003 0.000 0.183 89 N C 1.872 177.394 175.510 0.021 0.000 1.016 89 N CA 0.836 53.890 53.050 0.006 0.000 0.866 89 N CB -0.282 38.203 38.487 -0.004 0.000 0.980 89 N HN 0.251 nan 8.380 nan 0.000 0.430 90 L N 0.033 121.230 121.223 -0.043 0.000 2.109 90 L HA 0.094 4.432 4.340 -0.003 0.000 0.207 90 L C 1.857 178.818 176.870 0.151 0.000 1.086 90 L CA 1.219 56.062 54.840 0.005 0.000 0.760 90 L CB -0.605 41.397 42.059 -0.094 0.000 0.910 90 L HN 0.060 nan 8.230 nan 0.000 0.437 91 F N -1.096 118.881 119.950 0.046 0.000 2.186 91 F HA -0.229 4.296 4.527 -0.004 0.000 0.299 91 F C 2.189 178.019 175.800 0.051 0.000 1.090 91 F CA 0.655 58.685 58.000 0.050 0.000 1.307 91 F CB -0.123 38.909 39.000 0.053 0.000 1.019 91 F HN 0.075 nan 8.300 nan 0.000 0.489 92 L N 0.006 121.373 121.223 0.241 0.000 2.093 92 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 92 L C 2.438 179.377 176.870 0.116 0.000 1.085 92 L CA 1.307 56.234 54.840 0.145 0.000 0.755 92 L CB -0.573 41.549 42.059 0.105 0.000 0.904 92 L HN 0.165 nan 8.230 nan 0.000 0.435 93 E N -0.201 120.070 120.200 0.118 0.000 2.077 93 E HA -0.207 4.141 4.350 -0.003 0.000 0.193 93 E C 1.950 178.622 176.600 0.120 0.000 0.989 93 E CA 1.767 58.229 56.400 0.103 0.000 0.800 93 E CB 0.094 29.859 29.700 0.109 0.000 0.746 93 E HN 0.381 nan 8.360 nan 0.000 0.452 94 T N 1.422 116.069 114.554 0.154 0.000 2.746 94 T HA -0.164 4.184 4.350 -0.003 0.000 0.267 94 T C 1.766 176.536 174.700 0.116 0.000 1.039 94 T CA 1.329 63.520 62.100 0.153 0.000 1.142 94 T CB -0.167 68.815 68.868 0.191 0.000 0.866 94 T HN 0.086 nan 8.240 nan 0.000 0.444 95 K N 1.186 121.649 120.400 0.105 0.000 2.097 95 K HA -0.169 4.150 4.320 -0.003 0.000 0.206 95 K C 1.563 178.196 176.600 0.054 0.000 1.049 95 K CA 1.555 57.885 56.287 0.071 0.000 0.933 95 K CB -0.388 32.151 32.500 0.064 0.000 0.717 95 K HN 0.255 nan 8.250 nan 0.000 0.442 96 D N 0.980 121.414 120.400 0.056 0.000 2.117 96 D HA -0.038 4.600 4.640 -0.003 0.000 0.198 96 D C 1.391 177.710 176.300 0.032 0.000 0.982 96 D CA 0.542 54.562 54.000 0.034 0.000 0.828 96 D CB -0.094 40.725 40.800 0.032 0.000 0.967 96 D HN 0.224 nan 8.370 nan 0.000 0.464 100 E N 0.598 120.769 120.200 -0.050 0.000 2.150 100 E HA -0.140 4.209 4.350 -0.003 0.000 0.193 100 E C 1.586 178.106 176.600 -0.134 0.000 0.985 100 E CA 1.368 57.718 56.400 -0.083 0.000 0.814 100 E CB 0.134 29.799 29.700 -0.059 0.000 0.752 100 E HN 0.423 nan 8.360 nan 0.000 0.466 101 Q N 0.271 120.005 119.800 -0.110 0.000 2.050 101 Q HA -0.177 4.162 4.340 -0.003 0.000 0.202 101 Q C 2.318 178.157 176.000 -0.269 0.000 0.980 101 Q CA 0.990 56.666 55.803 -0.212 0.000 0.840 101 Q CB -0.149 28.545 28.738 -0.072 0.000 0.898 101 Q HN 0.198 nan 8.270 nan 0.000 0.424 102 L N 1.452 122.636 121.223 -0.066 0.000 2.012 102 L HA -0.225 4.113 4.340 -0.003 0.000 0.210 102 L C 1.492 178.236 176.870 -0.209 0.000 1.073 102 L CA 1.933 56.766 54.840 -0.012 0.000 0.748 102 L CB -0.414 41.634 42.059 -0.019 0.000 0.891 102 L HN 0.133 nan 8.230 nan 0.000 0.431 103 D N -0.275 119.985 120.400 -0.232 0.000 2.182 103 D HA -0.169 4.469 4.640 -0.003 0.000 0.201 103 D C 2.177 178.308 176.300 -0.282 0.000 0.986 103 D CA 1.356 55.192 54.000 -0.273 0.000 0.847 103 D CB -0.189 40.494 40.800 -0.195 0.000 0.942 103 D HN 0.535 nan 8.370 nan 0.000 0.467 104 A N 0.035 122.669 122.820 -0.309 0.000 1.898 104 A HA -0.177 4.141 4.320 -0.003 0.000 0.216 104 A C 2.017 179.416 177.584 -0.308 0.000 1.181 104 A CA 0.986 52.826 52.037 -0.328 0.000 0.620 104 A CB -1.048 17.696 19.000 -0.427 0.000 0.819 104 A HN 0.299 nan 8.150 nan 0.000 0.442 105 Y N 0.274 120.401 120.300 -0.288 0.000 2.242 105 Y HA -0.172 4.376 4.550 -0.003 0.000 0.291 105 Y C 2.414 178.199 175.900 -0.191 0.000 1.137 105 Y CA 1.469 59.402 58.100 -0.279 0.000 1.181 105 Y CB -0.142 37.937 38.460 -0.637 0.000 0.989 105 Y HN 0.226 nan 8.280 nan 0.000 0.527 106 K N 0.025 120.224 120.400 -0.335 0.000 2.147 106 K HA -0.135 4.183 4.320 -0.003 0.000 0.205 106 K C 0.850 177.329 176.600 -0.201 0.000 1.049 106 K CA 1.247 57.197 56.287 -0.561 0.000 0.936 106 K CB -0.156 31.855 32.500 -0.815 0.000 0.722 106 K HN 0.316 nan 8.250 nan 0.000 0.446 107 N N 0.642 119.241 118.700 -0.169 0.000 2.276 107 N HA 0.044 4.782 4.740 -0.003 0.000 0.212 107 N C -0.619 174.853 175.510 -0.063 0.000 1.127 107 N CA 0.198 53.184 53.050 -0.106 0.000 0.834 107 N CB 0.895 39.312 38.487 -0.116 0.000 1.014 107 N HN -0.070 nan 8.380 nan 0.000 0.491 108 S N 0.473 116.156 115.700 -0.029 0.000 3.533 108 S HA -0.194 4.274 4.470 -0.003 0.000 0.347 108 S C 0.224 174.820 174.600 -0.006 0.000 1.101 108 S CA 0.921 59.127 58.200 0.010 0.000 1.009 108 S CB -1.065 62.136 63.200 0.002 0.000 0.916 108 S HN 0.548 nan 8.310 nan 0.000 0.496 109 E N -0.081 120.087 120.200 -0.054 0.000 2.243 109 E HA 0.495 4.844 4.350 -0.003 0.000 0.260 109 E C -0.117 176.405 176.600 -0.130 0.000 0.985 109 E CA -0.813 55.535 56.400 -0.087 0.000 0.858 109 E CB 0.833 30.458 29.700 -0.124 0.000 1.210 109 E HN 0.162 nan 8.360 nan 0.000 0.411 110 E N 1.841 121.966 120.200 -0.125 0.000 2.231 110 E HA 0.272 4.620 4.350 -0.003 0.000 0.277 110 E C -2.293 174.159 176.600 -0.248 0.000 0.999 110 E CA -1.907 54.398 56.400 -0.158 0.000 0.827 110 E CB 0.971 30.630 29.700 -0.069 0.000 1.101 110 E HN 0.166 nan 8.360 nan 0.000 0.393 111 P HA 0.055 nan 4.420 nan 0.000 0.272 111 P C -0.694 176.510 177.300 -0.160 0.000 1.240 111 P CA -0.311 62.589 63.100 -0.333 0.000 0.791 111 P CB 0.487 31.922 31.700 -0.441 0.000 0.978 112 D N -0.225 120.118 120.400 -0.095 0.000 2.358 112 D HA 0.230 4.868 4.640 -0.003 0.000 0.258 112 D C 1.293 177.631 176.300 0.063 0.000 1.223 112 D CA -0.002 53.987 54.000 -0.017 0.000 0.886 112 D CB 0.415 41.212 40.800 -0.006 0.000 1.120 112 D HN 0.293 nan 8.370 nan 0.000 0.482 113 A N 4.189 127.056 122.820 0.078 0.000 1.933 113 A HA -0.053 4.265 4.320 -0.003 0.000 0.218 113 A C 2.160 179.867 177.584 0.205 0.000 1.175 113 A CA 1.712 53.855 52.037 0.177 0.000 0.628 113 A CB -0.766 18.313 19.000 0.131 0.000 0.814 113 A HN 0.676 nan 8.150 nan 0.000 0.444 114 A N -0.507 122.387 122.820 0.124 0.000 1.851 114 A HA -0.120 4.198 4.320 -0.003 0.000 0.216 114 A C 2.463 180.133 177.584 0.143 0.000 1.195 114 A CA 2.211 54.312 52.037 0.106 0.000 0.622 114 A CB -1.075 17.957 19.000 0.054 0.000 0.831 114 A HN 0.449 nan 8.150 nan 0.000 0.444 115 S N -1.214 114.568 115.700 0.136 0.000 2.399 115 S HA -0.094 4.374 4.470 -0.003 0.000 0.231 115 S C 1.603 176.349 174.600 0.243 0.000 1.022 115 S CA 1.284 59.588 58.200 0.172 0.000 0.983 115 S CB -0.500 62.769 63.200 0.115 0.000 0.803 115 S HN 0.594 nan 8.310 nan 0.000 0.480 116 F N 2.703 122.703 119.950 0.084 0.000 2.069 116 F HA -0.120 4.405 4.527 -0.003 0.000 0.298 116 F C 2.134 177.985 175.800 0.084 0.000 1.113 116 F CA 1.637 59.684 58.000 0.079 0.000 1.214 116 F CB -0.653 38.383 39.000 0.060 0.000 0.978 116 F HN 0.185 nan 8.300 nan 0.000 0.474 117 E N -1.220 118.885 120.200 -0.158 0.000 2.106 117 E HA -0.265 4.084 4.350 -0.003 0.000 0.192 117 E C 2.135 178.646 176.600 -0.148 0.000 0.984 117 E CA 1.455 57.681 56.400 -0.289 0.000 0.806 117 E CB -0.681 28.962 29.700 -0.095 0.000 0.750 117 E HN 0.632 nan 8.360 nan 0.000 0.458 118 Y N 1.166 121.416 120.300 -0.084 0.000 2.145 118 Y HA -0.247 4.301 4.550 -0.003 0.000 0.286 118 Y C 2.239 178.109 175.900 -0.051 0.000 1.145 118 Y CA 1.324 59.394 58.100 -0.050 0.000 1.148 118 Y CB -0.120 38.332 38.460 -0.013 0.000 0.981 118 Y HN -0.028 nan 8.280 nan 0.000 0.507 119 I N -0.325 120.240 120.570 -0.009 0.000 2.315 119 I HA -0.264 3.905 4.170 -0.003 0.000 0.248 119 I C 2.252 178.287 176.117 -0.138 0.000 1.117 119 I CA 1.169 62.442 61.300 -0.044 0.000 1.404 119 I CB -0.772 37.304 38.000 0.128 0.000 1.071 119 I HN 0.434 nan 8.210 nan 0.000 0.419 120 C N 0.636 119.817 119.300 -0.199 0.000 2.440 120 C HA -0.080 4.378 4.460 -0.003 0.000 0.278 120 C C 2.548 177.418 174.990 -0.200 0.000 1.295 120 C CA 0.698 59.590 59.018 -0.210 0.000 1.738 120 C CB -1.484 26.030 27.740 -0.376 0.000 1.987 120 C HN 0.547 nan 8.230 nan 0.000 0.492 121 N N 1.253 119.803 118.700 -0.250 0.000 2.171 121 N HA -0.051 4.687 4.740 -0.003 0.000 0.184 121 N C 1.913 177.281 175.510 -0.237 0.000 1.021 121 N CA 1.568 54.484 53.050 -0.224 0.000 0.854 121 N CB -0.462 37.888 38.487 -0.229 0.000 0.994 121 N HN 0.520 nan 8.380 nan 0.000 0.426 122 A N 1.284 123.898 122.820 -0.344 0.000 1.933 122 A HA -0.034 4.284 4.320 -0.003 0.000 0.218 122 A C 2.354 179.855 177.584 -0.138 0.000 1.175 122 A CA 0.881 52.746 52.037 -0.286 0.000 0.628 122 A CB -0.630 18.142 19.000 -0.381 0.000 0.814 122 A HN 0.193 nan 8.150 nan 0.000 0.444 123 L N -1.452 119.714 121.223 -0.095 0.000 2.156 123 L HA -0.094 4.245 4.340 -0.003 0.000 0.208 123 L C 2.812 179.662 176.870 -0.033 0.000 1.095 123 L CA 0.993 55.822 54.840 -0.019 0.000 0.770 123 L CB -0.368 41.706 42.059 0.025 0.000 0.914 123 L HN 0.331 nan 8.230 nan 0.000 0.439 124 R N -0.453 120.007 120.500 -0.067 0.000 2.090 124 R HA -0.175 4.163 4.340 -0.003 0.000 0.228 124 R C 2.285 178.554 176.300 -0.052 0.000 1.110 124 R CA 1.066 57.130 56.100 -0.059 0.000 0.973 124 R CB -0.142 30.115 30.300 -0.071 0.000 0.869 124 R HN 0.201 nan 8.270 nan 0.000 0.440 125 Q N 1.282 121.040 119.800 -0.069 0.000 2.079 125 Q HA -0.115 4.223 4.340 -0.003 0.000 0.200 125 Q C 1.900 177.873 176.000 -0.045 0.000 0.974 125 Q CA 1.381 57.148 55.803 -0.060 0.000 0.840 125 Q CB -0.275 28.416 28.738 -0.077 0.000 0.898 125 Q HN 0.374 nan 8.270 nan 0.000 0.430 126 L N -0.408 120.788 121.223 -0.046 0.000 2.083 126 L HA -0.121 4.217 4.340 -0.003 0.000 0.209 126 L C 2.034 178.895 176.870 -0.017 0.000 1.083 126 L CA 1.460 56.277 54.840 -0.037 0.000 0.752 126 L CB -0.505 41.528 42.059 -0.043 0.000 0.899 126 L HN 0.367 nan 8.230 nan 0.000 0.433 127 A N -0.253 122.563 122.820 -0.008 0.000 2.019 127 A HA -0.152 4.166 4.320 -0.003 0.000 0.219 127 A C 2.146 179.727 177.584 -0.004 0.000 1.164 127 A CA 1.367 53.406 52.037 0.003 0.000 0.644 127 A CB -0.540 18.460 19.000 -0.000 0.000 0.805 127 A HN 0.522 nan 8.150 nan 0.000 0.449 128 L N -0.760 120.455 121.223 -0.014 0.000 2.023 128 L HA -0.060 4.279 4.340 -0.003 0.000 0.205 128 L C 1.402 178.265 176.870 -0.011 0.000 1.073 128 L CA 0.489 55.321 54.840 -0.013 0.000 0.745 128 L CB -0.575 41.473 42.059 -0.018 0.000 0.900 128 L HN 0.381 nan 8.230 nan 0.000 0.435 129 E N 0.000 120.190 120.200 -0.016 0.000 2.725 129 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 129 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 129 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 129 E HN 0.000 nan 8.360 nan 0.000 0.440