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 2do1_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSSGSSGVEL HKLKLAELKQ ECLARGLETK GIKQDLIHRL QAYLEEHAES DATA SEQUENCE GPSSG 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 -2 G C 0.000 174.902 174.900 0.003 0.000 0.946 -2 G CA 0.000 45.102 45.100 0.003 0.000 0.502 -1 S N -0.158 115.543 115.700 0.003 0.000 2.536 -1 S HA 0.187 4.659 4.470 0.002 0.000 0.271 -1 S C -0.487 174.115 174.600 0.003 0.000 1.134 -1 S CA -0.084 58.118 58.200 0.002 0.000 0.897 -1 S CB 2.110 65.311 63.200 0.002 0.000 1.094 -1 S HN -0.277 8.035 8.310 0.003 0.000 0.473 0 S N 0.537 116.238 115.700 0.002 0.000 3.486 0 S HA -0.179 4.292 4.470 0.002 0.000 0.371 0 S C -0.186 174.416 174.600 0.003 0.000 1.001 0 S CA -0.052 58.150 58.200 0.003 0.000 1.164 0 S CB 0.318 63.519 63.200 0.002 0.000 0.911 0 S HN 0.342 8.653 8.310 0.002 0.000 0.472 1 G N -0.770 108.033 108.800 0.004 0.000 2.601 1 G HA2 0.091 4.054 3.960 0.005 0.000 0.317 1 G HA3 0.091 4.054 3.960 0.005 0.000 0.317 1 G C -1.418 173.486 174.900 0.005 0.000 1.246 1 G CA -0.625 44.478 45.100 0.005 0.000 1.012 1 G HN -0.336 7.946 8.290 0.003 0.010 0.494 2 S N -0.285 115.419 115.700 0.007 0.000 2.669 2 S HA 0.082 4.557 4.470 0.007 0.000 0.315 2 S C 0.063 174.669 174.600 0.010 0.000 1.106 2 S CA -0.882 57.323 58.200 0.008 0.000 1.107 2 S CB 0.195 63.401 63.200 0.010 0.000 0.990 2 S HN 0.128 8.443 8.310 0.007 0.000 0.471 3 S N 7.624 123.329 115.700 0.009 0.000 2.543 3 S HA 0.173 4.650 4.470 0.010 0.000 0.299 3 S C -0.703 173.905 174.600 0.013 0.000 1.125 3 S CA 0.088 58.294 58.200 0.010 0.000 1.098 3 S CB -0.241 62.964 63.200 0.008 0.000 1.063 3 S HN 0.665 8.980 8.310 0.008 0.000 0.493 4 G N 4.350 113.159 108.800 0.016 0.000 2.621 4 G HA2 -0.146 3.826 3.960 0.021 0.000 0.355 4 G HA3 -0.146 3.826 3.960 0.021 0.000 0.355 4 G C -2.532 172.385 174.900 0.027 0.000 1.509 4 G CA -0.592 44.521 45.100 0.021 0.000 1.000 4 G HN -0.064 8.235 8.290 0.015 0.000 0.646 5 V N -0.707 119.226 119.914 0.031 0.000 2.481 5 V HA 0.485 4.626 4.120 0.037 0.000 0.286 5 V C -1.107 175.021 176.094 0.056 0.000 1.042 5 V CA -1.408 60.914 62.300 0.037 0.000 0.928 5 V CB 1.471 33.312 31.823 0.029 0.000 0.986 5 V HN -0.007 8.200 8.190 0.028 0.000 0.462 6 E N 4.049 124.295 120.200 0.076 0.000 2.248 6 E HA 0.307 4.734 4.350 0.127 0.000 0.267 6 E C 0.099 176.759 176.600 0.099 0.000 0.877 6 E CA -0.953 55.529 56.400 0.136 0.000 0.759 6 E CB 2.689 32.521 29.700 0.220 0.000 1.182 6 E HN -0.000 8.399 8.360 0.065 0.000 0.418 7 L N 3.158 124.387 121.223 0.009 0.000 2.017 7 L HA -0.388 3.931 4.340 -0.034 0.000 0.208 7 L C 1.798 178.624 176.870 -0.075 0.000 1.073 7 L CA 2.967 57.755 54.840 -0.087 0.000 0.745 7 L CB -0.385 41.562 42.059 -0.187 0.000 0.894 7 L HN 0.637 8.864 8.230 -0.005 0.000 0.432 8 H N -2.046 117.035 119.070 0.018 0.000 2.297 8 H HA -0.435 4.130 4.556 0.016 0.000 0.289 8 H C 2.065 177.399 175.328 0.011 0.000 1.105 8 H CA 3.566 59.623 56.048 0.015 0.000 1.219 8 H CB -0.932 28.839 29.762 0.014 0.000 1.351 8 H HN 0.141 8.109 8.280 -0.521 0.000 0.481 9 K N -2.014 118.479 120.400 0.155 0.000 2.074 9 K HA -0.330 4.036 4.320 0.076 0.000 0.209 9 K C 1.136 177.766 176.600 0.049 0.000 1.048 9 K CA 2.240 58.577 56.287 0.082 0.000 0.926 9 K CB -0.323 32.217 32.500 0.066 0.000 0.713 9 K HN -0.370 8.002 8.250 0.201 -0.001 0.444 10 L N -0.425 120.819 121.223 0.035 0.000 2.514 10 L HA -0.216 4.133 4.340 0.016 0.000 0.280 10 L C -0.541 176.337 176.870 0.013 0.000 1.223 10 L CA 0.214 55.064 54.840 0.016 0.000 0.864 10 L CB 0.317 42.377 42.059 0.001 0.000 1.118 10 L HN -0.423 7.724 8.230 0.038 0.106 0.494 11 K N 0.413 120.819 120.400 0.009 0.000 2.155 11 K HA -0.045 4.282 4.320 0.012 0.000 0.237 11 K C 1.195 177.795 176.600 0.001 0.000 1.040 11 K CA -0.460 55.831 56.287 0.008 0.000 0.912 11 K CB 0.714 33.218 32.500 0.007 0.000 1.137 11 K HN -0.180 8.075 8.250 0.008 0.000 0.498 12 L N 0.955 122.178 121.223 0.001 0.000 2.042 12 L HA -0.304 4.034 4.340 -0.005 0.000 0.210 12 L C 1.276 178.143 176.870 -0.006 0.000 1.076 12 L CA 3.511 58.349 54.840 -0.003 0.000 0.749 12 L CB -0.916 41.142 42.059 -0.002 0.000 0.893 12 L HN 0.320 8.552 8.230 0.004 0.000 0.432 13 A N -2.427 120.390 122.820 -0.005 0.000 1.933 13 A HA -0.183 4.133 4.320 -0.008 0.000 0.218 13 A C 2.033 179.613 177.584 -0.008 0.000 1.175 13 A CA 3.063 55.096 52.037 -0.006 0.000 0.628 13 A CB -1.514 17.484 19.000 -0.004 0.000 0.814 13 A HN 0.216 8.365 8.150 -0.002 0.000 0.444 14 E N -1.677 118.520 120.200 -0.006 0.000 2.072 14 E HA -0.247 4.099 4.350 -0.007 0.000 0.191 14 E C 2.576 179.169 176.600 -0.013 0.000 0.985 14 E CA 2.779 59.174 56.400 -0.007 0.000 0.801 14 E CB -0.488 29.211 29.700 -0.003 0.000 0.750 14 E HN 0.095 8.357 8.360 -0.004 0.096 0.452 15 L N -1.061 120.153 121.223 -0.015 0.000 2.046 15 L HA -0.419 3.906 4.340 -0.025 0.000 0.208 15 L C 2.208 179.062 176.870 -0.026 0.000 1.077 15 L CA 3.646 58.473 54.840 -0.023 0.000 0.747 15 L CB -0.500 41.545 42.059 -0.023 0.000 0.896 15 L HN 0.314 8.537 8.230 -0.012 0.000 0.432 16 K N -1.636 118.751 120.400 -0.022 0.000 2.097 16 K HA -0.430 3.872 4.320 -0.030 0.000 0.206 16 K C 2.552 179.135 176.600 -0.029 0.000 1.049 16 K CA 3.507 59.779 56.287 -0.025 0.000 0.933 16 K CB -0.392 32.097 32.500 -0.019 0.000 0.717 16 K HN -0.239 8.001 8.250 -0.017 0.000 0.442 17 Q N -0.606 119.180 119.800 -0.023 0.000 2.084 17 Q HA -0.295 4.031 4.340 -0.023 0.000 0.202 17 Q C 2.403 178.385 176.000 -0.029 0.000 0.978 17 Q CA 3.002 58.792 55.803 -0.022 0.000 0.844 17 Q CB -0.527 28.202 28.738 -0.015 0.000 0.898 17 Q HN -0.316 7.853 8.270 -0.019 0.090 0.426 18 E N -0.588 119.594 120.200 -0.029 0.000 2.077 18 E HA -0.281 4.052 4.350 -0.027 0.000 0.193 18 E C 2.505 179.069 176.600 -0.060 0.000 0.989 18 E CA 3.175 59.555 56.400 -0.034 0.000 0.800 18 E CB -0.308 29.376 29.700 -0.026 0.000 0.746 18 E HN -0.404 7.941 8.360 -0.025 0.000 0.452 19 C N -1.204 118.055 119.300 -0.067 0.000 2.425 19 C HA -0.361 4.018 4.460 -0.136 0.000 0.277 19 C C 1.930 176.862 174.990 -0.098 0.000 1.280 19 C CA 5.379 64.338 59.018 -0.098 0.000 1.744 19 C CB -0.533 27.160 27.740 -0.080 0.000 1.989 19 C HN -0.179 8.019 8.230 -0.053 0.000 0.491 20 L N 0.987 122.169 121.223 -0.067 0.000 2.027 20 L HA -0.314 3.990 4.340 -0.061 0.000 0.206 20 L C 1.883 178.716 176.870 -0.060 0.000 1.074 20 L CA 2.944 57.749 54.840 -0.058 0.000 0.745 20 L CB 0.043 42.079 42.059 -0.039 0.000 0.898 20 L HN -0.124 7.972 8.230 -0.055 0.101 0.433 21 A N -2.635 120.153 122.820 -0.054 0.000 1.930 21 A HA -0.251 4.047 4.320 -0.036 0.000 0.217 21 A C 1.837 179.381 177.584 -0.066 0.000 1.175 21 A CA 2.417 54.427 52.037 -0.045 0.000 0.627 21 A CB -0.503 18.479 19.000 -0.029 0.000 0.815 21 A HN -0.411 7.709 8.150 -0.050 0.000 0.443 22 R N -4.303 116.131 120.500 -0.110 0.000 2.115 22 R HA -0.163 4.098 4.340 -0.132 0.000 0.226 22 R C 0.813 176.985 176.300 -0.214 0.000 1.100 22 R CA 0.955 56.941 56.100 -0.190 0.000 0.980 22 R CB 0.895 30.997 30.300 -0.329 0.000 0.875 22 R HN -0.369 7.824 8.270 -0.108 0.013 0.445 23 G N -1.755 106.942 108.800 -0.171 0.000 2.215 23 G HA2 -0.270 3.630 3.960 -0.099 0.000 0.198 23 G HA3 -0.270 3.614 3.960 -0.126 0.000 0.198 23 G C -0.629 174.172 174.900 -0.166 0.000 1.047 23 G CA -0.255 44.761 45.100 -0.140 0.000 0.747 23 G HN -0.121 7.893 8.290 -0.149 0.186 0.495 24 L N -2.387 118.728 121.223 -0.181 0.000 2.347 24 L HA 0.281 4.525 4.340 -0.160 0.000 0.268 24 L C -0.838 175.972 176.870 -0.101 0.000 1.019 24 L CA -1.724 53.017 54.840 -0.165 0.000 0.806 24 L CB 1.625 43.556 42.059 -0.214 0.000 1.339 24 L HN -0.057 7.963 8.230 -0.175 0.106 0.463 25 E N 0.431 120.585 120.200 -0.078 0.000 2.166 25 E HA -0.011 4.311 4.350 -0.047 0.000 0.279 25 E C 0.728 177.302 176.600 -0.044 0.000 1.095 25 E CA -0.252 56.118 56.400 -0.050 0.000 0.888 25 E CB 0.178 29.857 29.700 -0.035 0.000 1.041 25 E HN 0.272 8.582 8.360 -0.083 0.000 0.414 26 T N 4.474 119.005 114.554 -0.039 0.000 3.406 26 T HA 0.048 4.377 4.350 -0.035 0.000 0.244 26 T C -0.909 173.778 174.700 -0.021 0.000 0.949 26 T CA -0.437 61.644 62.100 -0.032 0.000 0.926 26 T CB -1.429 67.420 68.868 -0.032 0.000 1.089 26 T HN 0.300 8.516 8.240 -0.039 0.000 0.604 27 K N -0.277 120.112 120.400 -0.018 0.000 2.211 27 K HA 0.094 4.408 4.320 -0.011 0.000 0.237 27 K C -0.366 176.231 176.600 -0.005 0.000 1.002 27 K CA -0.464 55.816 56.287 -0.011 0.000 0.885 27 K CB 1.282 33.777 32.500 -0.009 0.000 1.136 27 K HN -0.640 7.479 8.250 -0.021 0.119 0.448 28 G N -1.382 107.416 108.800 -0.003 0.000 2.587 28 G HA2 -0.230 3.730 3.960 0.000 0.000 0.212 28 G HA3 -0.230 3.802 3.960 0.004 -0.070 0.212 28 G C -1.368 173.532 174.900 -0.001 0.000 1.327 28 G CA -0.747 44.353 45.100 0.000 0.000 0.898 28 G HN -0.192 8.096 8.290 -0.004 0.000 0.551 29 I N -4.576 115.994 120.570 -0.000 0.000 3.474 29 I HA 0.473 4.642 4.170 -0.002 0.000 0.294 29 I C 0.445 176.562 176.117 -0.000 0.000 1.185 29 I CA -2.028 59.271 61.300 -0.001 0.000 1.003 29 I CB 1.982 39.980 38.000 -0.003 0.000 1.327 29 I HN 0.418 9.048 8.210 0.001 -0.419 0.541 30 K N 1.049 121.449 120.400 -0.000 0.000 2.044 30 K HA -0.426 3.892 4.320 -0.003 0.000 0.210 30 K C 1.876 178.476 176.600 0.001 0.000 1.049 30 K CA 3.730 60.017 56.287 -0.000 0.000 0.927 30 K CB -0.542 31.961 32.500 0.005 0.000 0.713 30 K HN 0.334 8.584 8.250 0.000 0.000 0.443 31 Q N -2.729 117.073 119.800 0.003 0.000 2.124 31 Q HA -0.300 4.045 4.340 0.008 0.000 0.202 31 Q C 2.231 178.245 176.000 0.024 0.000 0.977 31 Q CA 3.771 59.576 55.803 0.003 0.000 0.850 31 Q CB -0.586 28.141 28.738 -0.019 0.000 0.901 31 Q HN 0.444 8.715 8.270 0.001 0.000 0.429 32 D N 0.284 120.696 120.400 0.021 0.000 2.117 32 D HA -0.242 4.444 4.640 0.076 0.000 0.197 32 D C 2.429 178.759 176.300 0.050 0.000 0.987 32 D CA 3.757 57.785 54.000 0.046 0.000 0.829 32 D CB -0.290 40.524 40.800 0.024 0.000 0.961 32 D HN -0.800 7.461 8.370 0.007 0.114 0.460 33 L N -0.509 120.725 121.223 0.019 0.000 2.056 33 L HA -0.358 3.978 4.340 -0.006 0.000 0.207 33 L C 2.363 179.233 176.870 -0.001 0.000 1.078 33 L CA 3.356 58.195 54.840 -0.001 0.000 0.749 33 L CB -0.028 42.023 42.059 -0.014 0.000 0.901 33 L HN -0.168 7.987 8.230 0.011 0.081 0.433 34 I N -1.399 119.170 120.570 -0.003 0.000 2.202 34 I HA -0.684 3.450 4.170 -0.059 0.000 0.242 34 I C 1.469 177.605 176.117 0.031 0.000 1.091 34 I CA 4.964 66.246 61.300 -0.030 0.000 1.368 34 I CB -0.122 37.823 38.000 -0.091 0.000 1.058 34 I HN -0.162 8.048 8.210 -0.000 0.000 0.410 35 H N 0.064 119.112 119.070 -0.037 0.000 2.353 35 H HA -0.459 4.090 4.556 -0.012 0.000 0.298 35 H C 2.246 177.571 175.328 -0.005 0.000 1.103 35 H CA 4.144 60.184 56.048 -0.015 0.000 1.293 35 H CB 0.358 30.117 29.762 -0.005 0.000 1.372 35 H HN 0.111 8.377 8.280 0.158 0.108 0.501 36 R N -1.331 119.174 120.500 0.009 0.000 2.075 36 R HA -0.297 3.988 4.340 -0.092 0.000 0.232 36 R C 2.496 178.779 176.300 -0.030 0.000 1.126 36 R CA 3.301 59.374 56.100 -0.045 0.000 0.963 36 R CB -0.130 30.156 30.300 -0.025 0.000 0.858 36 R HN -0.437 7.878 8.270 0.075 0.000 0.435 37 L N -0.936 120.278 121.223 -0.015 0.000 2.046 37 L HA -0.434 3.924 4.340 0.031 0.000 0.208 37 L C 2.231 179.123 176.870 0.036 0.000 1.077 37 L CA 3.155 58.004 54.840 0.014 0.000 0.747 37 L CB -0.357 41.696 42.059 -0.010 0.000 0.896 37 L HN -0.207 7.935 8.230 -0.014 0.079 0.432 38 Q N -1.411 118.382 119.800 -0.011 0.000 2.050 38 Q HA -0.416 3.922 4.340 -0.003 0.000 0.202 38 Q C 2.336 178.314 176.000 -0.036 0.000 0.980 38 Q CA 3.419 59.210 55.803 -0.019 0.000 0.840 38 Q CB -0.110 28.617 28.738 -0.017 0.000 0.898 38 Q HN 0.225 8.481 8.270 -0.024 0.000 0.424 39 A N -0.470 122.297 122.820 -0.089 0.000 1.908 39 A HA -0.290 4.135 4.320 -0.096 -0.162 0.218 39 A C 1.951 179.530 177.584 -0.009 0.000 1.181 39 A CA 3.044 55.027 52.037 -0.089 0.000 0.627 39 A CB -0.825 18.078 19.000 -0.162 0.000 0.818 39 A HN -0.141 7.927 8.150 -0.136 0.000 0.445 40 Y N -0.351 119.884 120.300 -0.109 0.000 2.200 40 Y HA -0.337 4.131 4.550 -0.138 0.000 0.290 40 Y C 1.578 177.429 175.900 -0.081 0.000 1.137 40 Y CA 3.294 61.313 58.100 -0.135 0.000 1.163 40 Y CB 0.159 38.508 38.460 -0.185 0.000 0.988 40 Y HN -0.448 7.887 8.280 0.107 0.009 0.518 41 L N -1.402 119.756 121.223 -0.108 0.000 2.017 41 L HA -0.552 3.637 4.340 -0.251 0.000 0.208 41 L C 1.715 178.511 176.870 -0.123 0.000 1.073 41 L CA 3.319 58.073 54.840 -0.144 0.000 0.745 41 L CB -0.175 41.868 42.059 -0.027 0.000 0.894 41 L HN -0.116 8.064 8.230 0.041 0.075 0.432 42 E N -3.111 117.045 120.200 -0.073 0.000 2.077 42 E HA -0.468 3.858 4.350 -0.041 0.000 0.193 42 E C 2.572 179.141 176.600 -0.051 0.000 0.989 42 E CA 2.701 59.071 56.400 -0.049 0.000 0.800 42 E CB -0.657 29.024 29.700 -0.032 0.000 0.746 42 E HN 0.062 8.388 8.360 -0.057 0.000 0.452 43 E N 0.528 120.698 120.200 -0.050 0.000 2.047 43 E HA -0.211 4.136 4.350 -0.004 0.000 0.191 43 E C 1.656 178.260 176.600 0.006 0.000 0.987 43 E CA 2.185 58.587 56.400 0.003 0.000 0.799 43 E CB 0.222 29.966 29.700 0.074 0.000 0.752 43 E HN -0.559 7.762 8.360 -0.066 0.000 0.449 44 H N -1.141 117.730 119.070 -0.332 0.000 2.704 44 H HA 0.075 4.496 4.556 -0.224 0.000 0.315 44 H C -1.265 173.920 175.328 -0.240 0.000 1.117 44 H CA -1.155 54.688 56.048 -0.342 0.000 1.129 44 H CB -0.340 29.035 29.762 -0.645 0.000 1.439 44 H HN -0.228 7.838 8.280 -0.172 0.110 0.528 45 A N -0.177 122.597 122.820 -0.076 0.000 2.540 45 A HA -0.121 4.230 4.320 -0.059 -0.067 0.239 45 A C 0.501 178.052 177.584 -0.055 0.000 1.061 45 A CA 0.621 52.622 52.037 -0.061 0.000 0.758 45 A CB 0.584 19.556 19.000 -0.047 0.000 0.991 45 A HN -0.795 7.206 8.150 -0.071 0.107 0.502 46 E N 3.702 123.879 120.200 -0.040 0.000 2.038 46 E HA -0.083 4.244 4.350 -0.038 0.000 0.190 46 E C 0.233 176.818 176.600 -0.026 0.000 0.967 46 E CA 0.816 57.198 56.400 -0.031 0.000 0.816 46 E CB 0.527 30.216 29.700 -0.018 0.000 0.784 46 E HN 0.576 8.915 8.360 -0.035 0.000 0.456 47 S N 0.758 116.446 115.700 -0.020 0.000 2.610 47 S HA 0.105 4.566 4.470 -0.016 0.000 0.273 47 S C -0.291 174.299 174.600 -0.018 0.000 1.274 47 S CA -0.463 57.727 58.200 -0.016 0.000 1.023 47 S CB 0.649 63.843 63.200 -0.010 0.000 0.962 47 S HN -0.434 7.865 8.310 -0.018 0.000 0.523 48 G N 0.969 109.759 108.800 -0.016 0.000 2.491 48 G HA2 0.129 4.077 3.960 -0.019 0.000 0.242 48 G HA3 0.129 4.080 3.960 -0.014 0.000 0.242 48 G C -0.285 174.608 174.900 -0.012 0.000 1.266 48 G CA -1.616 43.475 45.100 -0.015 0.000 0.844 48 G HN 0.136 8.417 8.290 -0.014 0.000 0.571 49 P HA -0.017 4.398 4.420 -0.007 0.000 0.226 49 P C -0.627 176.670 177.300 -0.006 0.000 1.153 49 P CA -0.092 63.003 63.100 -0.008 0.000 0.777 49 P CB 0.348 32.043 31.700 -0.009 0.000 0.794 50 S N 0.138 115.834 115.700 -0.007 0.000 3.452 50 S HA -0.188 4.279 4.470 -0.005 0.000 0.410 50 S C -0.209 174.388 174.600 -0.003 0.000 1.076 50 S CA 0.800 58.997 58.200 -0.005 0.000 1.538 50 S CB -0.036 63.160 63.200 -0.006 0.000 1.006 50 S HN -0.407 7.845 8.310 -0.008 0.053 0.576 51 S N 3.820 119.519 115.700 -0.002 0.000 2.651 51 S HA 0.107 4.577 4.470 -0.001 0.000 0.291 51 S C 0.278 174.877 174.600 -0.001 0.000 1.141 51 S CA -0.127 58.073 58.200 -0.001 0.000 1.027 51 S CB 0.616 63.816 63.200 0.000 0.000 1.043 51 S HN -0.134 8.175 8.310 -0.002 0.000 0.530 52 G N 0.000 108.800 108.800 -0.000 0.000 5.446 52 G HA2 0.000 nan 3.960 nan 0.000 0.244 52 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 52 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 52 G HN 0.000 8.290 8.290 0.000 0.000 0.925