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 3aqd_1_M DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLXX XXXXXXHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEG 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.699 174.600 0.165 0.000 1.055 7 S CA 0.000 58.270 58.200 0.117 0.000 1.107 7 S CB 0.000 63.254 63.200 0.090 0.000 0.593 8 D N 1.395 121.895 120.400 0.167 0.000 2.294 8 D HA 0.687 5.328 4.640 0.001 0.000 0.250 8 D C -0.284 176.190 176.300 0.289 0.000 1.058 8 D CA -0.116 53.968 54.000 0.140 0.000 0.950 8 D CB 0.853 41.657 40.800 0.007 0.000 1.158 8 D HN 0.240 nan 8.370 nan 0.000 0.453 9 F N -0.242 119.767 119.950 0.099 0.000 2.629 9 F HA 0.646 5.174 4.527 0.001 0.000 0.316 9 F C -1.065 174.736 175.800 0.002 0.000 1.081 9 F CA -1.236 56.784 58.000 0.033 0.000 0.954 9 F CB 0.795 39.792 39.000 -0.005 0.000 1.337 9 F HN 0.085 nan 8.300 nan 0.000 0.474 10 V N 0.113 120.137 119.914 0.183 0.000 2.680 10 V HA 0.845 4.965 4.120 0.001 0.000 0.309 10 V C -1.260 174.947 176.094 0.189 0.000 1.052 10 V CA -1.005 61.344 62.300 0.081 0.000 0.908 10 V CB 1.257 33.072 31.823 -0.014 0.000 1.001 10 V HN 0.863 nan 8.190 nan 0.000 0.431 11 V N 5.651 125.646 119.914 0.136 0.000 2.394 11 V HA 0.546 4.666 4.120 0.001 0.000 0.282 11 V C -0.086 176.025 176.094 0.029 0.000 1.031 11 V CA -0.211 62.155 62.300 0.110 0.000 0.881 11 V CB 1.184 33.086 31.823 0.131 0.000 0.982 11 V HN 0.805 nan 8.190 nan 0.000 0.451 12 I N 5.102 125.691 120.570 0.031 0.000 2.439 12 I HA 0.466 4.636 4.170 0.001 0.000 0.285 12 I C -0.207 175.940 176.117 0.049 0.000 1.021 12 I CA -0.489 60.824 61.300 0.022 0.000 1.091 12 I CB 1.703 39.707 38.000 0.006 0.000 1.242 12 I HN 0.484 nan 8.210 nan 0.000 0.439 13 K N 5.529 125.983 120.400 0.089 0.000 2.265 13 K HA 0.722 5.042 4.320 0.001 0.000 0.267 13 K C -0.494 176.159 176.600 0.089 0.000 0.994 13 K CA -0.521 55.828 56.287 0.102 0.000 0.860 13 K CB 1.607 34.204 32.500 0.162 0.000 1.099 13 K HN 0.726 nan 8.250 nan 0.000 0.448 14 A N 5.251 128.103 122.820 0.053 0.000 2.409 14 A HA 0.237 4.558 4.320 0.001 0.000 0.267 14 A C 0.591 178.197 177.584 0.038 0.000 1.127 14 A CA -0.327 51.733 52.037 0.040 0.000 0.795 14 A CB 0.059 19.072 19.000 0.022 0.000 1.061 14 A HN 0.937 nan 8.150 nan 0.000 0.502 15 L N 1.439 122.686 121.223 0.040 0.000 2.585 15 L HA 0.183 4.523 4.340 0.001 0.000 0.226 15 L C 1.006 177.885 176.870 0.016 0.000 1.113 15 L CA 0.357 55.213 54.840 0.027 0.000 0.876 15 L CB -0.234 41.846 42.059 0.035 0.000 1.072 15 L HN 0.945 nan 8.230 nan 0.000 0.468 16 E N -2.046 118.163 120.200 0.015 0.000 2.456 16 E HA 0.304 4.655 4.350 0.001 0.000 0.276 16 E C -1.342 175.262 176.600 0.007 0.000 0.981 16 E CA -0.994 55.411 56.400 0.009 0.000 0.814 16 E CB 1.232 30.938 29.700 0.009 0.000 1.382 16 E HN -0.213 nan 8.360 nan 0.000 0.459 17 D N -0.288 120.114 120.400 0.004 0.000 2.344 17 D HA 0.310 4.951 4.640 0.001 0.000 0.244 17 D C 0.687 176.988 176.300 0.001 0.000 1.134 17 D CA 1.300 55.300 54.000 0.002 0.000 0.930 17 D CB 1.071 41.871 40.800 0.000 0.000 1.175 17 D HN 0.827 nan 8.370 nan 0.000 0.437 18 G N 0.258 109.056 108.800 -0.002 0.000 2.246 18 G HA2 -0.220 3.741 3.960 0.001 0.000 0.273 18 G HA3 -0.220 3.741 3.960 0.001 0.000 0.273 18 G C 0.220 175.117 174.900 -0.004 0.000 1.055 18 G CA 0.057 45.154 45.100 -0.005 0.000 0.851 18 G HN 0.396 nan 8.290 nan 0.000 0.500 19 V N 0.169 120.081 119.914 -0.003 0.000 2.686 19 V HA 0.420 4.541 4.120 0.001 0.000 0.295 19 V C 0.562 176.650 176.094 -0.011 0.000 1.055 19 V CA -0.458 61.841 62.300 -0.002 0.000 1.050 19 V CB 1.657 33.482 31.823 0.004 0.000 0.984 19 V HN 0.427 nan 8.190 nan 0.000 0.482 20 N N 2.733 121.425 118.700 -0.013 0.000 2.443 20 N HA 0.423 5.164 4.740 0.001 0.000 0.269 20 N C -1.067 174.428 175.510 -0.026 0.000 0.985 20 N CA -0.293 52.743 53.050 -0.023 0.000 0.921 20 N CB 1.842 40.317 38.487 -0.019 0.000 1.195 20 N HN 0.358 nan 8.380 nan 0.000 0.492 21 V N 5.233 125.122 119.914 -0.042 0.000 2.294 21 V HA 0.434 4.554 4.120 0.001 0.000 0.272 21 V C 0.218 176.278 176.094 -0.055 0.000 1.027 21 V CA -0.565 61.709 62.300 -0.042 0.000 0.823 21 V CB 0.149 31.944 31.823 -0.045 0.000 1.030 21 V HN 0.501 nan 8.190 nan 0.000 0.457 22 I N 4.079 124.634 120.570 -0.026 0.000 2.321 22 I HA 0.559 4.730 4.170 0.001 0.000 0.291 22 I C 0.976 177.108 176.117 0.025 0.000 0.998 22 I CA -0.173 61.123 61.300 -0.007 0.000 1.227 22 I CB 1.532 39.540 38.000 0.013 0.000 1.368 22 I HN 0.622 nan 8.210 nan 0.000 0.466 23 G N 6.559 115.392 108.800 0.056 0.000 2.338 23 G HA2 0.600 4.561 3.960 0.001 0.000 0.298 23 G HA3 0.600 4.561 3.960 0.001 0.000 0.298 23 G C -0.710 174.263 174.900 0.122 0.000 1.140 23 G CA -0.211 44.946 45.100 0.095 0.000 0.860 23 G HN 0.237 nan 8.290 nan 0.000 0.470 34 H N 2.316 121.400 119.070 0.024 0.000 2.761 34 H HA 0.472 5.029 4.556 0.001 0.000 0.284 34 H C -0.311 175.034 175.328 0.028 0.000 1.105 34 H CA 0.034 56.080 56.048 -0.003 0.000 1.352 34 H CB 1.052 30.800 29.762 -0.022 0.000 1.423 34 H HN 0.669 nan 8.280 nan 0.000 0.464 35 S N 3.960 119.510 115.700 -0.251 0.000 2.617 35 S HA 0.449 4.920 4.470 0.001 0.000 0.283 35 S C -0.545 173.802 174.600 -0.422 0.000 1.189 35 S CA -0.706 57.350 58.200 -0.240 0.000 1.036 35 S CB 1.004 64.156 63.200 -0.079 0.000 1.014 35 S HN 0.761 nan 8.310 nan 0.000 0.522 36 E N 1.229 121.273 120.200 -0.259 0.000 2.317 36 E HA 0.316 4.666 4.350 0.001 0.000 0.270 36 E C -1.445 175.095 176.600 -0.100 0.000 0.899 36 E CA -0.420 55.857 56.400 -0.205 0.000 0.814 36 E CB 1.214 30.795 29.700 -0.198 0.000 1.296 36 E HN 0.420 nan 8.360 nan 0.000 0.404 37 K N 3.104 123.461 120.400 -0.071 0.000 2.218 37 K HA 0.543 4.864 4.320 0.001 0.000 0.276 37 K C -0.222 176.361 176.600 -0.029 0.000 1.022 37 K CA -0.411 55.851 56.287 -0.041 0.000 0.946 37 K CB 0.536 33.018 32.500 -0.030 0.000 1.000 37 K HN 0.497 nan 8.250 nan 0.000 0.468 38 L N 1.947 123.158 121.223 -0.019 0.000 2.386 38 L HA 0.484 4.825 4.340 0.001 0.000 0.271 38 L C -0.558 176.309 176.870 -0.005 0.000 0.993 38 L CA -0.916 53.918 54.840 -0.010 0.000 0.819 38 L CB 2.316 44.372 42.059 -0.006 0.000 1.294 38 L HN 0.618 nan 8.230 nan 0.000 0.414 39 D N 1.802 122.200 120.400 -0.002 0.000 2.217 39 D HA 0.175 4.816 4.640 0.001 0.000 0.248 39 D C -0.252 176.051 176.300 0.004 0.000 1.008 39 D CA -0.559 53.441 54.000 -0.000 0.000 0.914 39 D CB 1.802 42.601 40.800 -0.002 0.000 1.182 39 D HN 0.238 nan 8.370 nan 0.000 0.451 40 K N 0.398 120.801 120.400 0.004 0.000 2.440 40 K HA 0.090 4.411 4.320 0.001 0.000 0.275 40 K C 0.885 177.489 176.600 0.006 0.000 1.082 40 K CA 1.063 57.354 56.287 0.006 0.000 1.135 40 K CB -0.224 32.278 32.500 0.004 0.000 0.864 40 K HN 0.682 nan 8.250 nan 0.000 0.479 41 G N 3.018 111.824 108.800 0.011 0.000 2.194 41 G HA2 -0.252 3.708 3.960 0.001 0.000 0.236 41 G HA3 -0.252 3.708 3.960 0.001 0.000 0.236 41 G C -0.132 174.776 174.900 0.013 0.000 0.987 41 G CA 0.097 45.203 45.100 0.011 0.000 0.635 41 G HN 0.667 nan 8.290 nan 0.000 0.520 42 E N -0.265 119.942 120.200 0.012 0.000 2.373 42 E HA 0.519 4.870 4.350 0.001 0.000 0.263 42 E C -0.194 176.416 176.600 0.018 0.000 1.073 42 E CA -0.230 56.176 56.400 0.010 0.000 0.894 42 E CB 1.834 31.537 29.700 0.004 0.000 1.008 42 E HN 0.128 nan 8.360 nan 0.000 0.420 43 V N 3.444 123.366 119.914 0.014 0.000 2.588 43 V HA 0.291 4.412 4.120 0.001 0.000 0.304 43 V C -0.914 175.184 176.094 0.007 0.000 1.042 43 V CA -0.796 61.516 62.300 0.020 0.000 0.877 43 V CB 1.623 33.462 31.823 0.027 0.000 0.996 43 V HN 0.423 nan 8.190 nan 0.000 0.425 44 L N 6.256 127.483 121.223 0.008 0.000 2.322 44 L HA 0.646 4.987 4.340 0.001 0.000 0.281 44 L C -0.661 176.207 176.870 -0.003 0.000 1.014 44 L CA -0.128 54.709 54.840 -0.005 0.000 0.815 44 L CB 1.530 43.583 42.059 -0.010 0.000 1.247 44 L HN 0.451 nan 8.230 nan 0.000 0.421 45 I N 5.180 125.734 120.570 -0.027 0.000 2.359 45 I HA 0.512 4.683 4.170 0.001 0.000 0.284 45 I C 0.082 176.175 176.117 -0.040 0.000 1.018 45 I CA -0.549 60.729 61.300 -0.037 0.000 1.173 45 I CB 0.706 38.613 38.000 -0.154 0.000 1.326 45 I HN 0.679 nan 8.210 nan 0.000 0.462 46 A N 6.494 129.314 122.820 -0.000 0.000 2.304 46 A HA 0.597 4.918 4.320 0.001 0.000 0.323 46 A C -0.206 177.360 177.584 -0.030 0.000 1.195 46 A CA -0.514 51.492 52.037 -0.051 0.000 0.826 46 A CB 1.452 20.387 19.000 -0.109 0.000 1.184 46 A HN 0.755 nan 8.150 nan 0.000 0.496 47 Q N 1.393 121.169 119.800 -0.039 0.000 2.257 47 Q HA 0.571 4.912 4.340 0.001 0.000 0.262 47 Q C -1.562 174.398 176.000 -0.067 0.000 0.997 47 Q CA -0.623 55.200 55.803 0.034 0.000 0.873 47 Q CB 1.067 29.854 28.738 0.082 0.000 1.312 47 Q HN 0.620 nan 8.270 nan 0.000 0.450 48 F N 1.652 121.649 119.950 0.078 0.000 2.467 48 F HA 0.145 4.672 4.527 0.001 0.000 0.362 48 F C 1.117 176.951 175.800 0.057 0.000 1.090 48 F CA 0.148 58.184 58.000 0.059 0.000 1.202 48 F CB 1.121 40.148 39.000 0.044 0.000 1.113 48 F HN 0.485 nan 8.300 nan 0.000 0.541 49 T N -0.643 114.053 114.554 0.236 0.000 2.880 49 T HA 0.275 4.625 4.350 0.001 0.000 0.279 49 T C 1.120 175.938 174.700 0.197 0.000 0.990 49 T CA -0.248 61.962 62.100 0.184 0.000 0.938 49 T CB 1.170 70.121 68.868 0.139 0.000 1.206 49 T HN 0.701 nan 8.240 nan 0.000 0.573 50 E N -0.087 120.214 120.200 0.169 0.000 2.072 50 E HA -0.201 4.149 4.350 0.001 0.000 0.191 50 E C 1.764 178.413 176.600 0.082 0.000 0.985 50 E CA 1.238 57.697 56.400 0.098 0.000 0.801 50 E CB -0.779 28.946 29.700 0.042 0.000 0.750 50 E HN 0.810 nan 8.360 nan 0.000 0.452 51 H N 0.558 119.653 119.070 0.042 0.000 2.426 51 H HA 0.001 4.557 4.556 0.001 0.000 0.298 51 H C 0.197 175.562 175.328 0.061 0.000 1.107 51 H CA 1.656 57.724 56.048 0.034 0.000 1.298 51 H CB -0.031 29.735 29.762 0.007 0.000 1.377 51 H HN 0.062 nan 8.280 nan 0.000 0.519 52 T N -0.095 114.591 114.554 0.220 0.000 2.874 52 T HA 0.164 4.514 4.350 0.001 0.000 0.321 52 T C 0.987 175.859 174.700 0.287 0.000 1.075 52 T CA -0.028 62.200 62.100 0.214 0.000 0.966 52 T CB 1.143 70.111 68.868 0.166 0.000 1.001 52 T HN 0.388 nan 8.240 nan 0.000 0.476 53 S N 2.501 118.328 115.700 0.212 0.000 2.388 53 S HA 0.382 4.852 4.470 0.001 0.000 0.223 53 S C 0.992 175.752 174.600 0.267 0.000 1.034 53 S CA -0.021 58.284 58.200 0.175 0.000 0.963 53 S CB 0.174 63.428 63.200 0.090 0.000 0.827 53 S HN 0.750 nan 8.310 nan 0.000 0.481 54 A N 0.326 123.312 122.820 0.276 0.000 2.454 54 A HA 0.819 5.139 4.320 0.001 0.000 0.302 54 A C -1.151 176.569 177.584 0.227 0.000 1.079 54 A CA -0.892 51.322 52.037 0.295 0.000 0.731 54 A CB 1.129 20.225 19.000 0.160 0.000 1.299 54 A HN 0.394 nan 8.150 nan 0.000 0.413 55 I N 1.168 121.851 120.570 0.188 0.000 2.466 55 I HA 0.380 4.551 4.170 0.001 0.000 0.289 55 I C -0.178 175.972 176.117 0.055 0.000 1.026 55 I CA -0.368 60.964 61.300 0.053 0.000 1.078 55 I CB 2.097 40.043 38.000 -0.089 0.000 1.249 55 I HN 0.665 nan 8.210 nan 0.000 0.429 56 K N 5.795 126.217 120.400 0.036 0.000 2.182 56 K HA 0.716 5.037 4.320 0.001 0.000 0.262 56 K C -1.490 175.118 176.600 0.012 0.000 0.957 56 K CA -0.538 55.767 56.287 0.030 0.000 0.842 56 K CB 1.908 34.426 32.500 0.030 0.000 1.099 56 K HN 0.389 nan 8.250 nan 0.000 0.438 57 V N 4.909 124.831 119.914 0.012 0.000 2.378 57 V HA 0.403 4.524 4.120 0.001 0.000 0.288 57 V C -0.370 175.729 176.094 0.008 0.000 1.016 57 V CA -0.812 61.491 62.300 0.005 0.000 0.840 57 V CB 1.294 33.120 31.823 0.004 0.000 0.994 57 V HN 0.732 nan 8.190 nan 0.000 0.431 58 R N 3.115 123.618 120.500 0.004 0.000 2.343 58 R HA 0.725 5.066 4.340 0.001 0.000 0.320 58 R C 0.131 176.434 176.300 0.005 0.000 0.956 58 R CA 0.406 56.509 56.100 0.005 0.000 0.836 58 R CB 1.598 31.899 30.300 0.001 0.000 1.151 58 R HN 1.086 nan 8.270 nan 0.000 0.450 59 G N 0.602 109.407 108.800 0.009 0.000 2.355 59 G HA2 0.115 4.076 3.960 0.001 0.000 0.619 59 G HA3 0.115 4.076 3.960 0.001 0.000 0.619 59 G C -1.500 173.412 174.900 0.019 0.000 1.337 59 G CA -0.472 44.635 45.100 0.011 0.000 0.993 59 G HN 0.627 nan 8.290 nan 0.000 0.599 60 K N -0.802 119.611 120.400 0.021 0.000 2.310 60 K HA 0.955 5.275 4.320 0.001 0.000 0.290 60 K C 0.343 176.969 176.600 0.043 0.000 1.077 60 K CA 0.974 57.280 56.287 0.031 0.000 0.922 60 K CB 0.969 33.486 32.500 0.027 0.000 1.057 60 K HN 2.385 nan 8.250 nan 0.000 0.479 61 A N 1.812 124.667 122.820 0.060 0.000 2.556 61 A HA 0.727 5.048 4.320 0.001 0.000 0.294 61 A C -1.789 175.882 177.584 0.144 0.000 1.091 61 A CA -0.691 51.397 52.037 0.084 0.000 0.704 61 A CB 1.146 20.178 19.000 0.053 0.000 1.300 61 A HN 0.992 nan 8.150 nan 0.000 0.406 62 Y N 1.044 121.350 120.300 0.011 0.000 2.331 62 Y HA 0.725 5.276 4.550 0.001 0.000 0.338 62 Y C -0.804 175.107 175.900 0.018 0.000 0.992 62 Y CA -0.908 57.200 58.100 0.014 0.000 1.121 62 Y CB 0.957 39.425 38.460 0.014 0.000 1.184 62 Y HN 0.520 nan 8.280 nan 0.000 0.469 63 I N 6.195 126.543 120.570 -0.370 0.000 2.465 63 I HA 0.357 4.527 4.170 0.001 0.000 0.291 63 I C -0.994 174.886 176.117 -0.393 0.000 1.014 63 I CA -0.799 60.340 61.300 -0.269 0.000 1.093 63 I CB 1.992 39.916 38.000 -0.127 0.000 1.267 63 I HN 0.495 nan 8.210 nan 0.000 0.431 64 Q N 4.810 124.458 119.800 -0.253 0.000 2.316 64 Q HA 0.586 4.927 4.340 0.001 0.000 0.264 64 Q C -0.551 175.366 176.000 -0.138 0.000 0.987 64 Q CA -0.769 54.913 55.803 -0.201 0.000 0.852 64 Q CB 2.643 31.310 28.738 -0.118 0.000 1.287 64 Q HN 0.766 nan 8.270 nan 0.000 0.448 65 T N -2.265 112.200 114.554 -0.149 0.000 2.864 65 T HA 0.356 4.706 4.350 0.001 0.000 0.289 65 T C 0.686 175.241 174.700 -0.241 0.000 1.082 65 T CA -0.965 61.014 62.100 -0.202 0.000 1.009 65 T CB 1.604 70.369 68.868 -0.171 0.000 1.234 65 T HN 0.694 nan 8.240 nan 0.000 0.526 66 R N -0.357 119.923 120.500 -0.367 0.000 2.185 66 R HA -0.174 4.167 4.340 0.001 0.000 0.247 66 R C 1.057 177.246 176.300 -0.184 0.000 1.159 66 R CA 1.696 57.600 56.100 -0.327 0.000 0.988 66 R CB -0.447 29.610 30.300 -0.405 0.000 0.871 66 R HN 0.688 nan 8.270 nan 0.000 0.458 67 H N -0.902 118.125 119.070 -0.072 0.000 2.524 67 H HA 0.334 4.891 4.556 0.001 0.000 0.280 67 H C 0.853 176.153 175.328 -0.047 0.000 1.018 67 H CA 0.673 56.690 56.048 -0.051 0.000 1.165 67 H CB 0.310 30.047 29.762 -0.041 0.000 1.411 67 H HN 0.497 nan 8.280 nan 0.000 0.569 68 G N 0.116 108.931 108.800 0.026 0.000 2.422 68 G HA2 -0.127 3.834 3.960 0.001 0.000 0.607 68 G HA3 -0.127 3.834 3.960 0.001 0.000 0.607 68 G C -0.510 174.359 174.900 -0.051 0.000 1.270 68 G CA -0.462 44.638 45.100 0.000 0.000 0.992 68 G HN 0.447 nan 8.290 nan 0.000 0.499 69 V N -1.250 118.627 119.914 -0.062 0.000 2.837 69 V HA 0.939 5.060 4.120 0.001 0.000 0.310 69 V C 0.385 176.413 176.094 -0.110 0.000 1.059 69 V CA -0.187 62.012 62.300 -0.169 0.000 1.004 69 V CB 1.547 33.233 31.823 -0.228 0.000 1.045 69 V HN 1.830 nan 8.190 nan 0.000 0.465 70 I N 1.166 121.633 120.570 -0.173 0.000 2.908 70 I HA 0.520 4.691 4.170 0.001 0.000 0.300 70 I C -1.095 174.987 176.117 -0.058 0.000 1.385 70 I CA -0.417 60.843 61.300 -0.066 0.000 1.004 70 I CB 2.192 40.171 38.000 -0.035 0.000 1.309 70 I HN 1.027 nan 8.210 nan 0.000 0.449 71 E N 4.177 124.395 120.200 0.030 0.000 2.158 71 E HA 0.491 4.841 4.350 0.001 0.000 0.271 71 E C -1.163 175.466 176.600 0.049 0.000 0.911 71 E CA -0.638 55.810 56.400 0.081 0.000 0.767 71 E CB 1.410 31.187 29.700 0.128 0.000 1.120 71 E HN 0.553 nan 8.360 nan 0.000 0.405 72 S N 3.728 119.455 115.700 0.046 0.000 2.499 72 S HA 0.302 4.773 4.470 0.001 0.000 0.279 72 S C -0.285 174.337 174.600 0.036 0.000 1.219 72 S CA -0.810 57.410 58.200 0.033 0.000 1.062 72 S CB 1.223 64.438 63.200 0.024 0.000 0.978 72 S HN 0.516 nan 8.310 nan 0.000 0.489 73 E N 2.751 122.968 120.200 0.028 0.000 2.121 73 E HA 0.360 4.711 4.350 0.001 0.000 0.255 73 E C 0.574 177.185 176.600 0.019 0.000 0.906 73 E CA -0.640 55.776 56.400 0.026 0.000 0.745 73 E CB 1.231 30.946 29.700 0.024 0.000 1.155 73 E HN 0.813 nan 8.360 nan 0.000 0.424 74 G N 0.000 108.811 108.800 0.018 0.000 0.000 74 G HA2 0.000 3.961 3.960 0.001 0.000 0.000 74 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 74 G CA 0.000 45.108 45.100 0.013 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000