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 3izs_1_v DATA FIRST_RESID 1 DATA SEQUENCE MKYLAAYLLL NAAGNTPDAT KIKAILESVG IEIEDEKVSS VLSALEGKSV DATA SEQUENCE DELITEGN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.689 32.600 0.148 0.000 1.302 2 K N -0.037 120.369 120.400 0.010 0.000 2.002 2 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 2 K C 1.550 178.029 176.600 -0.202 0.000 1.048 2 K CA 1.994 58.189 56.287 -0.152 0.000 0.930 2 K CB -0.125 32.174 32.500 -0.335 0.000 0.714 2 K HN 0.407 nan 8.250 nan 0.000 0.438 3 Y N 1.258 121.615 120.300 0.095 0.000 2.145 3 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 3 Y C 2.194 178.271 175.900 0.295 0.000 1.145 3 Y CA 1.037 59.257 58.100 0.200 0.000 1.148 3 Y CB -0.399 38.205 38.460 0.239 0.000 0.981 3 Y HN -0.043 nan 8.280 nan 0.000 0.507 4 L N -0.792 120.625 121.223 0.325 0.000 2.017 4 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 4 L C 2.700 179.686 176.870 0.194 0.000 1.073 4 L CA 1.214 56.199 54.840 0.242 0.000 0.745 4 L CB -0.896 41.245 42.059 0.137 0.000 0.894 4 L HN 0.239 nan 8.230 nan 0.000 0.432 5 A N -0.093 122.792 122.820 0.108 0.000 1.902 5 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 5 A C 2.523 180.130 177.584 0.038 0.000 1.181 5 A CA 1.691 53.761 52.037 0.056 0.000 0.623 5 A CB -0.708 18.301 19.000 0.015 0.000 0.818 5 A HN 0.409 nan 8.150 nan 0.000 0.443 6 A N -1.260 121.557 122.820 -0.005 0.000 1.877 6 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 6 A C 2.093 179.609 177.584 -0.113 0.000 1.186 6 A CA 1.617 53.586 52.037 -0.113 0.000 0.620 6 A CB -0.823 18.023 19.000 -0.256 0.000 0.822 6 A HN 0.601 nan 8.150 nan 0.000 0.443 7 Y N -0.076 120.234 120.300 0.016 0.000 2.314 7 Y HA -0.022 4.528 4.550 -0.000 0.000 0.293 7 Y C 2.175 178.085 175.900 0.016 0.000 1.129 7 Y CA 1.060 59.174 58.100 0.024 0.000 1.201 7 Y CB -0.347 38.137 38.460 0.040 0.000 0.999 7 Y HN 0.166 nan 8.280 nan 0.000 0.541 8 L N -0.663 120.677 121.223 0.195 0.000 2.046 8 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 8 L C 2.192 179.099 176.870 0.061 0.000 1.077 8 L CA 1.283 56.187 54.840 0.107 0.000 0.747 8 L CB -0.739 41.369 42.059 0.081 0.000 0.896 8 L HN 0.267 nan 8.230 nan 0.000 0.432 9 L N -0.635 120.611 121.223 0.038 0.000 2.046 9 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 9 L C 2.519 179.393 176.870 0.007 0.000 1.077 9 L CA 1.224 56.071 54.840 0.011 0.000 0.747 9 L CB -0.447 41.605 42.059 -0.012 0.000 0.896 9 L HN 0.257 nan 8.230 nan 0.000 0.432 10 L N -0.384 120.842 121.223 0.004 0.000 2.083 10 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 10 L C 2.348 179.233 176.870 0.026 0.000 1.083 10 L CA 0.886 55.728 54.840 0.004 0.000 0.752 10 L CB -0.608 41.447 42.059 -0.007 0.000 0.899 10 L HN 0.360 nan 8.230 nan 0.000 0.433 11 N N 0.314 119.043 118.700 0.049 0.000 2.166 11 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 11 N C 1.901 177.429 175.510 0.031 0.000 1.019 11 N CA 1.475 54.554 53.050 0.049 0.000 0.856 11 N CB -0.283 38.241 38.487 0.062 0.000 0.993 11 N HN 0.314 nan 8.380 nan 0.000 0.426 12 A N 1.045 123.880 122.820 0.025 0.000 1.908 12 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 12 A C 2.330 179.921 177.584 0.012 0.000 1.181 12 A CA 1.982 54.029 52.037 0.017 0.000 0.627 12 A CB -0.817 18.191 19.000 0.013 0.000 0.818 12 A HN 0.317 nan 8.150 nan 0.000 0.445 13 A N -2.069 120.757 122.820 0.009 0.000 2.015 13 A HA 0.334 4.654 4.320 -0.000 0.000 0.219 13 A C 1.976 179.565 177.584 0.009 0.000 1.163 13 A CA 1.681 53.721 52.037 0.006 0.000 0.646 13 A CB -0.851 18.149 19.000 0.001 0.000 0.806 13 A HN 1.996 nan 8.150 nan 0.000 0.448 14 G N -1.829 106.979 108.800 0.014 0.000 2.138 14 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.193 14 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.193 14 G C -0.407 174.505 174.900 0.020 0.000 0.998 14 G CA 0.081 45.191 45.100 0.017 0.000 0.668 14 G HN 0.541 nan 8.290 nan 0.000 0.516 15 N N -0.210 118.503 118.700 0.022 0.000 2.405 15 N HA 0.767 5.507 4.740 -0.000 0.000 0.274 15 N C -0.562 174.966 175.510 0.031 0.000 1.170 15 N CA 0.415 53.479 53.050 0.024 0.000 0.848 15 N CB 2.176 40.672 38.487 0.014 0.000 1.629 15 N HN 0.790 nan 8.380 nan 0.000 0.481 16 T N -1.563 113.018 114.554 0.044 0.000 2.886 16 T HA 0.854 5.204 4.350 -0.000 0.000 0.330 16 T C -3.214 171.526 174.700 0.066 0.000 1.488 16 T CA -0.759 61.373 62.100 0.053 0.000 1.054 16 T CB 2.690 71.637 68.868 0.131 0.000 1.348 16 T HN 0.481 nan 8.240 nan 0.000 0.489 17 P HA 0.480 nan 4.420 nan 0.000 0.358 17 P C -0.326 177.006 177.300 0.053 0.000 1.224 17 P CA -0.563 62.577 63.100 0.065 0.000 1.493 17 P CB 1.581 33.304 31.700 0.039 0.000 2.777 18 D N 0.252 120.693 120.400 0.069 0.000 2.327 18 D HA -0.239 4.401 4.640 -0.000 0.000 0.205 18 D C 1.717 178.034 176.300 0.027 0.000 1.036 18 D CA 2.696 56.733 54.000 0.062 0.000 0.897 18 D CB -0.484 40.348 40.800 0.054 0.000 1.117 18 D HN 0.480 nan 8.370 nan 0.000 0.471 19 A N 0.199 123.031 122.820 0.019 0.000 1.897 19 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 19 A C 2.314 179.894 177.584 -0.007 0.000 1.181 19 A CA 2.829 54.870 52.037 0.007 0.000 0.620 19 A CB -1.007 17.998 19.000 0.009 0.000 0.821 19 A HN 0.474 nan 8.150 nan 0.000 0.443 20 T N -1.894 112.657 114.554 -0.005 0.000 2.746 20 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 20 T C 1.713 176.397 174.700 -0.026 0.000 1.039 20 T CA 1.965 64.059 62.100 -0.011 0.000 1.142 20 T CB -0.142 68.724 68.868 -0.004 0.000 0.866 20 T HN 0.540 nan 8.240 nan 0.000 0.444 21 K N -0.648 119.727 120.400 -0.041 0.000 2.485 21 K HA 0.426 4.746 4.320 -0.000 0.000 0.200 21 K C 2.255 178.782 176.600 -0.121 0.000 1.344 21 K CA 0.278 56.523 56.287 -0.069 0.000 0.948 21 K CB 0.166 32.629 32.500 -0.063 0.000 1.454 21 K HN 0.208 nan 8.250 nan 0.000 0.502 22 I N 2.229 122.702 120.570 -0.163 0.000 2.179 22 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 22 I C 2.060 178.077 176.117 -0.165 0.000 1.088 22 I CA 1.520 62.654 61.300 -0.277 0.000 1.357 22 I CB -0.142 37.685 38.000 -0.287 0.000 1.051 22 I HN 0.085 nan 8.210 nan 0.000 0.409 23 K N 0.817 121.167 120.400 -0.082 0.000 2.097 23 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 23 K C 2.302 178.865 176.600 -0.061 0.000 1.050 23 K CA 1.382 57.639 56.287 -0.050 0.000 0.938 23 K CB -0.272 32.220 32.500 -0.013 0.000 0.718 23 K HN 0.317 nan 8.250 nan 0.000 0.442 24 A N 1.568 124.350 122.820 -0.063 0.000 1.902 24 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 24 A C 2.117 179.658 177.584 -0.072 0.000 1.181 24 A CA 1.301 53.303 52.037 -0.057 0.000 0.623 24 A CB -0.569 18.402 19.000 -0.048 0.000 0.818 24 A HN 0.162 nan 8.150 nan 0.000 0.443 25 I N -0.346 120.164 120.570 -0.099 0.000 2.179 25 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 25 I C 2.336 178.386 176.117 -0.112 0.000 1.088 25 I CA 1.239 62.476 61.300 -0.107 0.000 1.357 25 I CB -0.368 37.550 38.000 -0.138 0.000 1.051 25 I HN 0.295 nan 8.210 nan 0.000 0.409 26 L N 0.153 121.292 121.223 -0.140 0.000 2.093 26 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 26 L C 2.404 179.216 176.870 -0.097 0.000 1.085 26 L CA 1.363 56.114 54.840 -0.148 0.000 0.755 26 L CB -0.700 41.229 42.059 -0.217 0.000 0.904 26 L HN 0.216 nan 8.230 nan 0.000 0.435 27 E N 0.226 120.382 120.200 -0.073 0.000 2.110 27 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 27 E C 2.371 178.944 176.600 -0.045 0.000 0.988 27 E CA 1.547 57.918 56.400 -0.049 0.000 0.804 27 E CB -0.103 29.574 29.700 -0.037 0.000 0.745 27 E HN 0.559 nan 8.360 nan 0.000 0.458 28 S N 0.465 116.135 115.700 -0.051 0.000 2.399 28 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 28 S C 2.161 176.735 174.600 -0.044 0.000 1.022 28 S CA 0.980 59.154 58.200 -0.044 0.000 0.983 28 S CB -0.421 62.753 63.200 -0.043 0.000 0.803 28 S HN 0.062 nan 8.310 nan 0.000 0.480 29 V N 1.635 121.515 119.914 -0.056 0.000 2.490 29 V HA 0.126 4.246 4.120 -0.000 0.000 0.250 29 V C 2.205 178.273 176.094 -0.042 0.000 1.061 29 V CA 1.375 63.643 62.300 -0.054 0.000 1.064 29 V CB -1.577 30.203 31.823 -0.072 0.000 0.670 29 V HN 0.888 nan 8.190 nan 0.000 0.461 30 G N -0.353 108.423 108.800 -0.041 0.000 2.163 30 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.213 30 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.213 30 G C -0.033 174.850 174.900 -0.029 0.000 0.991 30 G CA -0.005 45.077 45.100 -0.030 0.000 0.653 30 G HN 0.446 nan 8.290 nan 0.000 0.518 31 I N 0.863 121.409 120.570 -0.040 0.000 2.498 31 I HA 0.376 4.546 4.170 -0.000 0.000 0.301 31 I C 0.393 176.492 176.117 -0.030 0.000 0.984 31 I CA -0.855 60.423 61.300 -0.036 0.000 1.204 31 I CB 1.457 39.424 38.000 -0.055 0.000 1.362 31 I HN 0.056 nan 8.210 nan 0.000 0.471 32 E N 5.378 125.572 120.200 -0.010 0.000 2.259 32 E HA 0.346 4.696 4.350 -0.000 0.000 0.281 32 E C -0.795 175.820 176.600 0.024 0.000 1.037 32 E CA -0.301 56.103 56.400 0.006 0.000 0.854 32 E CB 1.192 30.901 29.700 0.015 0.000 1.051 32 E HN 0.355 nan 8.360 nan 0.000 0.409 33 I N 2.949 123.540 120.570 0.036 0.000 2.428 33 I HA 0.044 4.214 4.170 -0.000 0.000 0.289 33 I C 0.513 176.709 176.117 0.132 0.000 1.019 33 I CA -0.223 61.134 61.300 0.096 0.000 1.351 33 I CB 0.751 38.800 38.000 0.083 0.000 1.412 33 I HN 0.367 nan 8.210 nan 0.000 0.513 34 E N 5.034 125.361 120.200 0.212 0.000 2.259 34 E HA 0.032 4.382 4.350 -0.000 0.000 0.281 34 E C -0.173 176.501 176.600 0.122 0.000 1.037 34 E CA -0.444 56.038 56.400 0.137 0.000 0.854 34 E CB 1.079 30.841 29.700 0.104 0.000 1.051 34 E HN 0.477 nan 8.360 nan 0.000 0.409 35 D N 3.098 123.540 120.400 0.071 0.000 2.117 35 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 35 D C 1.239 177.552 176.300 0.022 0.000 0.987 35 D CA 1.301 55.335 54.000 0.055 0.000 0.829 35 D CB 0.187 41.010 40.800 0.037 0.000 0.961 35 D HN 0.524 nan 8.370 nan 0.000 0.460 36 E N 0.621 120.816 120.200 -0.008 0.000 2.077 36 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 36 E C 2.017 178.557 176.600 -0.101 0.000 0.989 36 E CA 0.829 57.205 56.400 -0.041 0.000 0.800 36 E CB 0.035 29.711 29.700 -0.040 0.000 0.746 36 E HN 0.272 nan 8.360 nan 0.000 0.452 37 K N 0.452 120.738 120.400 -0.190 0.000 2.057 37 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 37 K C 2.198 178.569 176.600 -0.381 0.000 1.050 37 K CA 1.033 57.043 56.287 -0.462 0.000 0.935 37 K CB -0.054 31.858 32.500 -0.979 0.000 0.715 37 K HN -0.022 nan 8.250 nan 0.000 0.439 38 V N 1.743 121.616 119.914 -0.068 0.000 2.343 38 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 38 V C 2.526 178.685 176.094 0.107 0.000 1.051 38 V CA 2.230 64.637 62.300 0.179 0.000 1.036 38 V CB -0.557 31.401 31.823 0.225 0.000 0.654 38 V HN 0.446 nan 8.190 nan 0.000 0.451 39 S N 1.206 116.925 115.700 0.033 0.000 2.368 39 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 39 S C 2.185 176.776 174.600 -0.016 0.000 1.030 39 S CA 1.699 59.909 58.200 0.017 0.000 0.999 39 S CB -0.781 62.422 63.200 0.006 0.000 0.844 39 S HN 0.731 nan 8.310 nan 0.000 0.459 40 S N 1.838 117.504 115.700 -0.056 0.000 2.368 40 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 40 S C 1.893 176.435 174.600 -0.097 0.000 1.030 40 S CA 1.132 59.285 58.200 -0.079 0.000 0.999 40 S CB -1.169 61.968 63.200 -0.104 0.000 0.844 40 S HN 0.384 nan 8.310 nan 0.000 0.459 41 V N 2.212 122.054 119.914 -0.121 0.000 2.343 41 V HA -0.094 4.026 4.120 -0.000 0.000 0.247 41 V C 2.600 178.558 176.094 -0.226 0.000 1.051 41 V CA 1.735 63.904 62.300 -0.219 0.000 1.036 41 V CB -0.888 30.738 31.823 -0.328 0.000 0.654 41 V HN 0.437 nan 8.190 nan 0.000 0.451 42 L N 0.715 121.891 121.223 -0.078 0.000 2.046 42 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 42 L C 2.774 179.624 176.870 -0.034 0.000 1.077 42 L CA 1.897 56.727 54.840 -0.017 0.000 0.747 42 L CB -0.676 41.428 42.059 0.075 0.000 0.896 42 L HN 0.566 nan 8.230 nan 0.000 0.432 43 S N -0.051 115.629 115.700 -0.034 0.000 2.368 43 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 43 S C 2.163 176.737 174.600 -0.045 0.000 1.030 43 S CA 0.836 59.018 58.200 -0.031 0.000 0.999 43 S CB -0.526 62.658 63.200 -0.027 0.000 0.844 43 S HN 0.351 nan 8.310 nan 0.000 0.459 44 A N 2.047 124.826 122.820 -0.069 0.000 1.902 44 A HA 0.149 4.469 4.320 -0.000 0.000 0.217 44 A C 2.327 179.865 177.584 -0.076 0.000 1.181 44 A CA 1.382 53.374 52.037 -0.074 0.000 0.623 44 A CB -0.878 18.064 19.000 -0.096 0.000 0.818 44 A HN 0.539 nan 8.150 nan 0.000 0.443 45 L N -0.173 120.991 121.223 -0.099 0.000 2.083 45 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 45 L C 0.662 177.507 176.870 -0.042 0.000 1.083 45 L CA 0.402 55.190 54.840 -0.087 0.000 0.752 45 L CB -0.571 41.423 42.059 -0.109 0.000 0.899 45 L HN 0.419 nan 8.230 nan 0.000 0.433 46 E N 0.429 120.612 120.200 -0.029 0.000 2.558 46 E HA 0.067 4.417 4.350 -0.000 0.000 0.255 46 E C 1.039 177.630 176.600 -0.014 0.000 0.968 46 E CA 0.584 56.976 56.400 -0.013 0.000 0.939 46 E CB 0.149 29.844 29.700 -0.009 0.000 0.921 46 E HN 0.368 nan 8.360 nan 0.000 0.477 47 G N 3.228 112.023 108.800 -0.008 0.000 2.153 47 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.252 47 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.252 47 G C -0.074 174.821 174.900 -0.009 0.000 0.994 47 G CA 0.226 45.322 45.100 -0.007 0.000 0.698 47 G HN 0.420 nan 8.290 nan 0.000 0.521 48 K N 0.537 120.930 120.400 -0.012 0.000 2.164 48 K HA 0.564 4.884 4.320 -0.000 0.000 0.258 48 K C 0.170 176.765 176.600 -0.008 0.000 0.951 48 K CA -0.100 56.179 56.287 -0.014 0.000 0.844 48 K CB 1.563 34.049 32.500 -0.024 0.000 1.099 48 K HN 0.307 nan 8.250 nan 0.000 0.435 49 S N 1.045 116.741 115.700 -0.006 0.000 2.415 49 S HA 0.107 4.577 4.470 -0.000 0.000 0.313 49 S C 1.070 175.669 174.600 -0.002 0.000 1.067 49 S CA -0.877 57.322 58.200 -0.001 0.000 1.099 49 S CB 0.791 63.991 63.200 -0.000 0.000 0.991 49 S HN 0.349 nan 8.310 nan 0.000 0.491 50 V N 2.143 122.058 119.914 0.001 0.000 2.407 50 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 50 V C 1.929 178.026 176.094 0.006 0.000 1.055 50 V CA 1.852 64.154 62.300 0.003 0.000 1.049 50 V CB -0.599 31.231 31.823 0.011 0.000 0.662 50 V HN 0.690 nan 8.190 nan 0.000 0.455 51 D N -0.081 120.323 120.400 0.008 0.000 2.144 51 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 51 D C 2.230 178.533 176.300 0.005 0.000 0.978 51 D CA 1.106 55.111 54.000 0.008 0.000 0.833 51 D CB -0.103 40.702 40.800 0.008 0.000 0.961 51 D HN 0.558 nan 8.370 nan 0.000 0.470 52 E N 0.190 120.392 120.200 0.003 0.000 2.072 52 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 52 E C 2.346 178.946 176.600 0.000 0.000 0.985 52 E CA 0.323 56.724 56.400 0.001 0.000 0.801 52 E CB -0.017 29.683 29.700 -0.000 0.000 0.750 52 E HN 0.255 nan 8.360 nan 0.000 0.452 53 L N 0.772 121.994 121.223 -0.001 0.000 2.046 53 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 53 L C 2.443 179.313 176.870 0.000 0.000 1.077 53 L CA 0.930 55.768 54.840 -0.003 0.000 0.747 53 L CB -0.407 41.648 42.059 -0.006 0.000 0.896 53 L HN 0.159 nan 8.230 nan 0.000 0.432 54 I N -0.058 120.513 120.570 0.003 0.000 2.208 54 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 54 I C 2.762 178.881 176.117 0.004 0.000 1.097 54 I CA 1.899 63.203 61.300 0.005 0.000 1.363 54 I CB -0.719 37.286 38.000 0.008 0.000 1.051 54 I HN 0.458 nan 8.210 nan 0.000 0.413 55 T N -1.489 113.067 114.554 0.003 0.000 2.708 55 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 55 T C 0.861 175.562 174.700 0.002 0.000 1.037 55 T CA 0.576 62.678 62.100 0.003 0.000 1.146 55 T CB -0.687 68.183 68.868 0.003 0.000 0.865 55 T HN 0.323 nan 8.240 nan 0.000 0.435 56 E N 1.670 121.870 120.200 0.001 0.000 2.414 56 E HA 0.417 4.767 4.350 -0.000 0.000 0.263 56 E C 0.310 176.911 176.600 0.002 0.000 1.000 56 E CA -0.262 56.139 56.400 0.001 0.000 0.914 56 E CB 0.556 30.256 29.700 0.000 0.000 0.948 56 E HN 0.586 nan 8.360 nan 0.000 0.444 57 G N 2.933 111.734 108.800 0.002 0.000 2.389 57 G HA2 0.306 4.266 3.960 -0.000 0.000 0.317 57 G HA3 0.306 4.266 3.960 -0.000 0.000 0.317 57 G C -0.397 174.505 174.900 0.003 0.000 1.137 57 G CA -0.409 44.693 45.100 0.003 0.000 0.870 57 G HN 0.393 nan 8.290 nan 0.000 0.496 58 N N 0.000 118.702 118.700 0.003 0.000 1.763 58 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 58 N CA 0.000 53.051 53.050 0.002 0.000 0.885 58 N CB 0.000 38.488 38.487 0.001 0.000 1.341 58 N HN 0.000 nan 8.380 nan 0.000 0.667