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 3din_1_D DATA FIRST_RESID 10 DATA SEQUENCE EVIAEAKKIS WPSRKELLTS FGVVLVILAV TSVYFFVLDF IFSGVVSAIF DATA SEQUENCE KALGIG 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.597 176.600 -0.004 0.000 1.382 10 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 10 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 11 V N 2.298 122.209 119.914 -0.005 0.000 2.251 11 V HA -0.147 3.973 4.120 -0.000 0.000 0.233 11 V C 2.289 178.382 176.094 -0.002 0.000 1.041 11 V CA 2.058 64.357 62.300 -0.002 0.000 1.000 11 V CB -0.614 31.208 31.823 -0.003 0.000 0.643 11 V HN 0.317 nan 8.190 nan 0.000 0.460 12 I N 0.687 121.254 120.570 -0.005 0.000 2.423 12 I HA -0.264 3.906 4.170 -0.000 0.000 0.254 12 I C 2.621 178.734 176.117 -0.008 0.000 1.151 12 I CA 1.318 62.614 61.300 -0.005 0.000 1.421 12 I CB -0.670 37.325 38.000 -0.009 0.000 1.079 12 I HN 0.365 nan 8.210 nan 0.000 0.431 13 A N 0.653 123.466 122.820 -0.012 0.000 1.865 13 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 13 A C 2.359 179.939 177.584 -0.005 0.000 1.191 13 A CA 2.023 54.049 52.037 -0.017 0.000 0.623 13 A CB -0.729 18.259 19.000 -0.020 0.000 0.826 13 A HN 0.492 nan 8.150 nan 0.000 0.444 14 E N -0.108 120.093 120.200 0.002 0.000 2.065 14 E HA -0.254 4.096 4.350 -0.000 0.000 0.201 14 E C 2.199 178.811 176.600 0.020 0.000 1.016 14 E CA 1.532 57.939 56.400 0.012 0.000 0.818 14 E CB -0.335 29.371 29.700 0.010 0.000 0.749 14 E HN 0.515 nan 8.360 nan 0.000 0.453 15 A N 1.049 123.878 122.820 0.015 0.000 1.948 15 A HA -0.247 4.072 4.320 -0.000 0.000 0.220 15 A C 2.061 179.664 177.584 0.031 0.000 1.177 15 A CA 2.052 54.101 52.037 0.020 0.000 0.636 15 A CB -0.415 18.592 19.000 0.013 0.000 0.815 15 A HN 0.226 nan 8.150 nan 0.000 0.449 16 K N -0.555 119.859 120.400 0.023 0.000 2.116 16 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 16 K C 1.985 178.624 176.600 0.066 0.000 1.052 16 K CA 1.217 57.523 56.287 0.030 0.000 0.952 16 K CB -0.106 32.387 32.500 -0.012 0.000 0.729 16 K HN 0.430 nan 8.250 nan 0.000 0.446 17 K N 0.749 121.180 120.400 0.052 0.000 2.147 17 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 17 K C 1.870 178.558 176.600 0.148 0.000 1.049 17 K CA 1.112 57.454 56.287 0.093 0.000 0.936 17 K CB 0.012 32.544 32.500 0.053 0.000 0.722 17 K HN 0.134 nan 8.250 nan 0.000 0.446 18 I N 0.577 121.207 120.570 0.100 0.000 3.427 18 I HA -0.128 4.042 4.170 -0.000 0.000 0.288 18 I C 2.194 178.366 176.117 0.091 0.000 1.249 18 I CA 0.470 61.822 61.300 0.086 0.000 1.421 18 I CB 0.001 38.032 38.000 0.051 0.000 1.086 18 I HN 0.122 nan 8.210 nan 0.000 0.448 19 S N 0.205 115.970 115.700 0.108 0.000 2.414 19 S HA -0.169 4.301 4.470 -0.000 0.000 0.227 19 S C 1.795 176.493 174.600 0.163 0.000 1.022 19 S CA 0.023 58.285 58.200 0.103 0.000 0.958 19 S CB -0.696 62.555 63.200 0.085 0.000 0.797 19 S HN 0.592 nan 8.310 nan 0.000 0.493 20 W N 4.397 125.694 121.300 -0.006 0.000 2.321 20 W HA 0.013 4.673 4.660 0.000 0.000 0.306 20 W C -1.085 175.430 176.519 -0.006 0.000 1.217 20 W CA 1.650 58.992 57.345 -0.005 0.000 1.257 20 W CB -1.190 28.267 29.460 -0.004 0.000 1.145 20 W HN 0.374 nan 8.180 nan 0.000 0.509 21 P HA -0.000 nan 4.420 nan 0.000 0.234 21 P C 1.573 178.822 177.300 -0.087 0.000 1.175 21 P CA 1.844 64.853 63.100 -0.151 0.000 0.801 21 P CB 0.158 31.808 31.700 -0.083 0.000 0.891 22 S N 0.083 115.769 115.700 -0.022 0.000 2.453 22 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 22 S C 1.296 175.878 174.600 -0.029 0.000 1.005 22 S CA -0.051 58.139 58.200 -0.018 0.000 0.949 22 S CB -1.038 62.166 63.200 0.006 0.000 0.774 22 S HN 0.052 nan 8.310 nan 0.000 0.510 23 R N 2.303 122.784 120.500 -0.032 0.000 2.723 23 R HA 0.172 4.512 4.340 -0.000 0.000 0.358 23 R C 0.101 176.369 176.300 -0.053 0.000 0.966 23 R CA 0.590 56.669 56.100 -0.035 0.000 1.022 23 R CB -0.063 30.220 30.300 -0.029 0.000 0.945 23 R HN 0.541 nan 8.270 nan 0.000 0.420 24 K N 0.761 121.134 120.400 -0.044 0.000 1.893 24 K HA 0.186 4.506 4.320 -0.000 0.000 0.252 24 K C -0.817 175.758 176.600 -0.042 0.000 0.877 24 K CA -1.112 55.148 56.287 -0.045 0.000 0.735 24 K CB 0.647 33.122 32.500 -0.042 0.000 1.814 24 K HN 0.305 nan 8.250 nan 0.000 0.602 25 E N 1.959 122.137 120.200 -0.036 0.000 2.359 25 E HA -0.250 4.100 4.350 -0.000 0.000 0.157 25 E C -0.690 175.883 176.600 -0.045 0.000 1.718 25 E CA 0.825 57.205 56.400 -0.034 0.000 0.620 25 E CB -1.918 27.764 29.700 -0.030 0.000 1.057 25 E HN 0.407 nan 8.360 nan 0.000 0.322 26 L N 0.298 121.496 121.223 -0.041 0.000 2.563 26 L HA 0.721 5.061 4.340 -0.000 0.000 0.255 26 L C 0.392 177.248 176.870 -0.022 0.000 1.444 26 L CA -1.304 53.502 54.840 -0.057 0.000 1.526 26 L CB 0.814 42.840 42.059 -0.055 0.000 1.929 26 L HN 0.267 nan 8.230 nan 0.000 0.563 27 L N -0.148 121.080 121.223 0.008 0.000 2.811 27 L HA 0.107 4.447 4.340 -0.000 0.000 0.251 27 L C 0.255 177.228 176.870 0.172 0.000 0.971 27 L CA -0.070 54.817 54.840 0.079 0.000 0.990 27 L CB 1.777 43.896 42.059 0.099 0.000 1.320 27 L HN 0.565 nan 8.230 nan 0.000 0.473 28 T N -1.651 112.973 114.554 0.116 0.000 2.996 28 T HA -0.121 4.229 4.350 -0.000 0.000 0.271 28 T C 1.379 176.146 174.700 0.112 0.000 1.126 28 T CA 1.697 63.870 62.100 0.123 0.000 1.103 28 T CB -0.124 68.780 68.868 0.061 0.000 0.870 28 T HN 0.663 nan 8.240 nan 0.000 0.528 29 S N 0.824 116.586 115.700 0.103 0.000 2.601 29 S HA 0.206 4.676 4.470 -0.000 0.000 0.244 29 S C 1.311 175.935 174.600 0.039 0.000 1.001 29 S CA -0.841 57.381 58.200 0.037 0.000 0.984 29 S CB -0.964 62.248 63.200 0.020 0.000 0.842 29 S HN 0.575 nan 8.310 nan 0.000 0.474 30 F N 1.907 121.852 119.950 -0.009 0.000 2.546 30 F HA 0.300 4.827 4.527 -0.000 0.000 0.298 30 F C 1.741 177.535 175.800 -0.010 0.000 1.120 30 F CA 0.447 58.441 58.000 -0.009 0.000 1.456 30 F CB -0.789 38.207 39.000 -0.007 0.000 1.088 30 F HN 0.234 nan 8.300 nan 0.000 0.572 31 G N 0.963 109.334 108.800 -0.714 0.000 2.432 31 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 31 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 31 G C 1.609 176.313 174.900 -0.327 0.000 1.135 31 G CA 1.137 45.833 45.100 -0.673 0.000 0.767 31 G HN 0.375 nan 8.290 nan 0.000 0.550 32 V N 0.721 120.520 119.914 -0.191 0.000 2.343 32 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 32 V C 2.988 179.032 176.094 -0.084 0.000 1.051 32 V CA 1.464 63.703 62.300 -0.103 0.000 1.036 32 V CB -0.347 31.444 31.823 -0.052 0.000 0.654 32 V HN 0.259 nan 8.190 nan 0.000 0.451 33 V N -0.361 119.517 119.914 -0.059 0.000 2.626 33 V HA -0.211 3.909 4.120 -0.000 0.000 0.252 33 V C 2.202 178.281 176.094 -0.026 0.000 1.067 33 V CA 1.679 63.980 62.300 0.002 0.000 1.081 33 V CB -0.480 31.415 31.823 0.119 0.000 0.686 33 V HN 0.488 nan 8.190 nan 0.000 0.468 34 L N -0.224 120.927 121.223 -0.120 0.000 2.072 34 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 34 L C 2.427 179.241 176.870 -0.094 0.000 1.079 34 L CA 1.267 56.041 54.840 -0.111 0.000 0.752 34 L CB -0.054 41.864 42.059 -0.235 0.000 0.906 34 L HN 0.183 nan 8.230 nan 0.000 0.436 35 V N 0.587 120.436 119.914 -0.109 0.000 2.392 35 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 35 V C 2.332 178.384 176.094 -0.071 0.000 1.059 35 V CA 2.041 64.289 62.300 -0.086 0.000 1.051 35 V CB -0.466 31.309 31.823 -0.080 0.000 0.658 35 V HN 0.405 nan 8.190 nan 0.000 0.455 36 I N -0.662 119.869 120.570 -0.065 0.000 2.353 36 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 36 I C 2.377 178.443 176.117 -0.084 0.000 1.119 36 I CA 1.295 62.555 61.300 -0.066 0.000 1.417 36 I CB -0.325 37.641 38.000 -0.056 0.000 1.078 36 I HN 0.264 nan 8.210 nan 0.000 0.421 37 L N 0.958 122.144 121.223 -0.061 0.000 2.079 37 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 37 L C 2.705 179.517 176.870 -0.096 0.000 1.081 37 L CA 1.720 56.526 54.840 -0.056 0.000 0.752 37 L CB -0.257 41.800 42.059 -0.002 0.000 0.896 37 L HN 0.253 nan 8.230 nan 0.000 0.433 38 A N -0.959 121.806 122.820 -0.090 0.000 1.873 38 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 38 A C 2.181 179.687 177.584 -0.129 0.000 1.186 38 A CA 1.735 53.704 52.037 -0.114 0.000 0.616 38 A CB -0.978 17.962 19.000 -0.100 0.000 0.823 38 A HN 0.280 nan 8.150 nan 0.000 0.442 39 V N 0.243 120.105 119.914 -0.087 0.000 2.252 39 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 39 V C 2.758 178.854 176.094 0.002 0.000 1.056 39 V CA 2.646 64.938 62.300 -0.014 0.000 1.022 39 V CB -1.578 30.254 31.823 0.015 0.000 0.641 39 V HN 0.635 nan 8.190 nan 0.000 0.445 40 T N 0.454 114.884 114.554 -0.207 0.000 2.699 40 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 40 T C 2.110 176.354 174.700 -0.760 0.000 1.036 40 T CA 2.066 63.878 62.100 -0.480 0.000 1.147 40 T CB -0.494 68.113 68.868 -0.436 0.000 0.862 40 T HN 0.743 nan 8.240 nan 0.000 0.446 41 S N 1.448 116.815 115.700 -0.554 0.000 2.368 41 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 41 S C 2.174 176.650 174.600 -0.206 0.000 1.030 41 S CA 1.210 59.146 58.200 -0.441 0.000 0.999 41 S CB -0.978 62.120 63.200 -0.171 0.000 0.844 41 S HN 0.324 nan 8.310 nan 0.000 0.459 42 V N 0.786 120.591 119.914 -0.181 0.000 2.324 42 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 42 V C 2.366 178.441 176.094 -0.031 0.000 1.060 42 V CA 2.088 64.307 62.300 -0.135 0.000 1.042 42 V CB -1.279 30.476 31.823 -0.113 0.000 0.650 42 V HN 0.483 nan 8.190 nan 0.000 0.450 43 Y N -0.314 119.876 120.300 -0.184 0.000 2.097 43 Y HA -0.179 4.371 4.550 -0.000 0.000 0.282 43 Y C 2.274 178.252 175.900 0.130 0.000 1.152 43 Y CA 1.616 59.679 58.100 -0.061 0.000 1.136 43 Y CB -0.977 37.419 38.460 -0.105 0.000 0.975 43 Y HN 0.168 nan 8.280 nan 0.000 0.498 44 F N -1.421 118.693 119.950 0.273 0.000 2.011 44 F HA -0.343 4.184 4.527 -0.000 0.000 0.296 44 F C 2.219 178.070 175.800 0.084 0.000 1.144 44 F CA 0.952 59.051 58.000 0.165 0.000 1.185 44 F CB -1.117 37.983 39.000 0.165 0.000 0.961 44 F HN -0.025 nan 8.300 nan 0.000 0.485 45 F N 0.586 120.563 119.950 0.046 0.000 2.063 45 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 45 F C 2.420 177.976 175.800 -0.406 0.000 1.109 45 F CA 1.163 58.989 58.000 -0.289 0.000 1.212 45 F CB -1.512 37.228 39.000 -0.434 0.000 0.973 45 F HN -0.252 nan 8.300 nan 0.000 0.480 46 V N 0.310 120.201 119.914 -0.039 0.000 2.282 46 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 46 V C 2.485 178.653 176.094 0.122 0.000 1.057 46 V CA 1.848 64.135 62.300 -0.021 0.000 1.032 46 V CB -0.753 31.030 31.823 -0.068 0.000 0.645 46 V HN 0.310 nan 8.190 nan 0.000 0.447 47 L N -0.119 121.212 121.223 0.180 0.000 1.971 47 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 47 L C 2.502 179.657 176.870 0.474 0.000 1.072 47 L CA 2.171 57.193 54.840 0.304 0.000 0.758 47 L CB -1.046 41.224 42.059 0.352 0.000 0.889 47 L HN 0.413 nan 8.230 nan 0.000 0.433 48 D N -0.204 120.362 120.400 0.276 0.000 2.158 48 D HA -0.238 4.402 4.640 -0.000 0.000 0.197 48 D C 2.154 178.719 176.300 0.442 0.000 0.995 48 D CA 1.539 55.635 54.000 0.160 0.000 0.846 48 D CB -0.373 40.368 40.800 -0.098 0.000 0.941 48 D HN 0.388 nan 8.370 nan 0.000 0.456 49 F N 0.762 120.812 119.950 0.167 0.000 2.186 49 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 49 F C 2.492 178.373 175.800 0.134 0.000 1.090 49 F CA 0.055 58.133 58.000 0.130 0.000 1.307 49 F CB -0.049 39.018 39.000 0.112 0.000 1.019 49 F HN -0.119 nan 8.300 nan 0.000 0.489 50 I N -0.824 119.959 120.570 0.355 0.000 2.286 50 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 50 I C 2.031 178.213 176.117 0.109 0.000 1.115 50 I CA 1.165 62.565 61.300 0.166 0.000 1.392 50 I CB -0.551 37.498 38.000 0.082 0.000 1.065 50 I HN -0.009 nan 8.210 nan 0.000 0.418 51 F N 1.574 121.548 119.950 0.040 0.000 2.010 51 F HA -0.320 4.207 4.527 -0.000 0.000 0.296 51 F C 3.080 178.835 175.800 -0.075 0.000 1.146 51 F CA 2.065 60.055 58.000 -0.018 0.000 1.181 51 F CB -1.333 37.669 39.000 0.004 0.000 0.965 51 F HN 0.136 nan 8.300 nan 0.000 0.480 52 S N 0.002 115.817 115.700 0.191 0.000 2.393 52 S HA -0.275 4.195 4.470 -0.000 0.000 0.234 52 S C 2.354 176.921 174.600 -0.056 0.000 1.064 52 S CA 1.583 59.804 58.200 0.035 0.000 1.088 52 S CB -1.776 61.444 63.200 0.033 0.000 0.939 52 S HN 0.451 nan 8.310 nan 0.000 0.448 53 G N 1.132 109.917 108.800 -0.025 0.000 2.433 53 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.216 53 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.216 53 G C 1.495 176.340 174.900 -0.092 0.000 1.186 53 G CA 1.103 46.172 45.100 -0.051 0.000 0.779 53 G HN 0.532 nan 8.290 nan 0.000 0.543 54 V N 0.543 120.394 119.914 -0.104 0.000 2.379 54 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 54 V C 3.010 178.981 176.094 -0.205 0.000 1.044 54 V CA 1.203 63.422 62.300 -0.134 0.000 1.036 54 V CB -0.266 31.472 31.823 -0.141 0.000 0.664 54 V HN 0.220 nan 8.190 nan 0.000 0.453 55 V N 1.407 121.154 119.914 -0.278 0.000 2.594 55 V HA -0.209 3.911 4.120 -0.000 0.000 0.253 55 V C 2.602 178.163 176.094 -0.888 0.000 1.069 55 V CA 2.133 64.141 62.300 -0.488 0.000 1.082 55 V CB -0.845 30.698 31.823 -0.466 0.000 0.680 55 V HN 0.763 nan 8.190 nan 0.000 0.469 56 S N 0.684 116.008 115.700 -0.626 0.000 2.436 56 S HA 0.042 4.512 4.470 -0.000 0.000 0.228 56 S C 2.069 176.612 174.600 -0.096 0.000 1.014 56 S CA 0.864 58.831 58.200 -0.388 0.000 0.950 56 S CB -0.225 62.930 63.200 -0.076 0.000 0.784 56 S HN 0.531 nan 8.310 nan 0.000 0.504 57 A N 2.094 124.846 122.820 -0.113 0.000 1.930 57 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 57 A C 2.130 179.702 177.584 -0.019 0.000 1.175 57 A CA 1.213 53.225 52.037 -0.042 0.000 0.627 57 A CB -0.748 18.221 19.000 -0.052 0.000 0.815 57 A HN 0.583 nan 8.150 nan 0.000 0.443 58 I N -1.762 118.765 120.570 -0.072 0.000 2.439 58 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 58 I C 2.195 178.390 176.117 0.130 0.000 1.139 58 I CA 0.860 62.152 61.300 -0.013 0.000 1.438 58 I CB -0.398 37.561 38.000 -0.068 0.000 1.085 58 I HN 0.343 nan 8.210 nan 0.000 0.427 59 F N 1.562 121.518 119.950 0.010 0.000 2.126 59 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 59 F C 2.610 178.414 175.800 0.006 0.000 1.096 59 F CA 1.000 59.005 58.000 0.010 0.000 1.255 59 F CB -0.168 38.838 39.000 0.011 0.000 0.997 59 F HN -0.008 nan 8.300 nan 0.000 0.479 60 K N 0.508 121.032 120.400 0.206 0.000 1.973 60 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 60 K C 2.148 178.795 176.600 0.079 0.000 1.045 60 K CA 0.998 57.350 56.287 0.109 0.000 0.937 60 K CB -0.569 31.976 32.500 0.074 0.000 0.721 60 K HN 0.148 nan 8.250 nan 0.000 0.438 61 A N 1.953 124.813 122.820 0.067 0.000 2.125 61 A HA -0.162 4.158 4.320 -0.000 0.000 0.199 61 A C 1.677 179.293 177.584 0.053 0.000 1.193 61 A CA 1.160 53.225 52.037 0.047 0.000 0.747 61 A CB -1.059 17.961 19.000 0.034 0.000 0.853 61 A HN 0.324 nan 8.150 nan 0.000 0.513 62 L N -0.013 121.245 121.223 0.059 0.000 2.933 62 L HA 0.147 4.487 4.340 -0.000 0.000 0.258 62 L C 1.343 178.260 176.870 0.079 0.000 1.253 62 L CA 0.233 55.108 54.840 0.059 0.000 1.096 62 L CB -0.576 41.515 42.059 0.053 0.000 1.432 62 L HN 0.653 nan 8.230 nan 0.000 0.418 63 G N -0.866 107.983 108.800 0.083 0.000 2.798 63 G HA2 0.119 4.079 3.960 -0.000 0.000 0.202 63 G HA3 0.119 4.079 3.960 -0.000 0.000 0.202 63 G C 0.927 175.838 174.900 0.018 0.000 1.149 63 G CA -0.044 45.098 45.100 0.070 0.000 0.713 63 G HN 0.261 nan 8.290 nan 0.000 0.749 64 I N 2.295 122.879 120.570 0.023 0.000 3.941 64 I HA 0.283 4.453 4.170 -0.000 0.000 0.335 64 I C 1.636 177.758 176.117 0.009 0.000 1.402 64 I CA -0.391 60.911 61.300 0.003 0.000 1.112 64 I CB 0.401 38.401 38.000 0.000 0.000 1.043 64 I HN 0.142 nan 8.210 nan 0.000 0.395 65 G N 0.000 108.810 108.800 0.017 0.000 0.000 65 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 65 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 65 G CA 0.000 45.108 45.100 0.014 0.000 0.000 65 G HN 0.000 nan 8.290 nan 0.000 0.000