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 1s0y_1_F DATA FIRST_RESID 2 DATA SEQUENCE PFIECHIATG LSVARKQQLI RDVIDVTNKS IGSDPKIINV LLVEHAEANM DATA SEQUENCE SISGRIH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.395 177.300 0.158 0.000 1.155 2 P CA 0.000 63.151 63.100 0.084 0.000 0.800 2 P CB 0.000 31.726 31.700 0.044 0.000 0.726 3 F N 4.188 124.138 119.950 -0.001 0.000 2.382 3 F HA 0.590 5.118 4.527 0.000 0.000 0.361 3 F C -1.055 174.742 175.800 -0.005 0.000 1.109 3 F CA -1.592 56.406 58.000 -0.003 0.000 1.031 3 F CB 0.663 39.663 39.000 -0.000 0.000 1.234 3 F HN 0.187 nan 8.300 nan 0.000 0.445 4 I N 5.336 125.750 120.570 -0.260 0.000 2.339 4 I HA 0.310 4.481 4.170 0.001 0.000 0.290 4 I C -0.472 175.351 176.117 -0.491 0.000 0.994 4 I CA -0.569 60.514 61.300 -0.362 0.000 1.191 4 I CB 1.707 39.623 38.000 -0.141 0.000 1.343 4 I HN 0.559 nan 8.210 nan 0.000 0.458 5 E N 5.945 125.807 120.200 -0.563 0.000 2.145 5 E HA 0.446 4.797 4.350 0.001 0.000 0.270 5 E C -1.570 174.826 176.600 -0.340 0.000 0.906 5 E CA -0.597 55.526 56.400 -0.461 0.000 0.761 5 E CB 1.304 30.714 29.700 -0.484 0.000 1.116 5 E HN 0.633 nan 8.360 nan 0.000 0.408 6 C N 4.892 124.004 119.300 -0.314 0.000 2.298 6 C HA 0.401 4.862 4.460 0.001 0.000 0.323 6 C C -0.552 174.271 174.990 -0.278 0.000 1.284 6 C CA -0.841 58.046 59.018 -0.218 0.000 1.577 6 C CB 0.015 27.686 27.740 -0.113 0.000 2.249 6 C HN 0.690 nan 8.230 nan 0.000 0.497 7 H N 4.317 123.420 119.070 0.055 0.000 2.661 7 H HA 0.501 5.057 4.556 0.000 0.000 0.290 7 H C 0.022 175.434 175.328 0.140 0.000 1.082 7 H CA 0.184 56.331 56.048 0.166 0.000 1.234 7 H CB 0.942 30.806 29.762 0.170 0.000 1.387 7 H HN 0.755 nan 8.280 nan 0.000 0.476 8 I N -0.536 120.152 120.570 0.198 0.000 3.067 8 I HA 0.807 4.978 4.170 0.001 0.000 0.312 8 I C -0.126 176.065 176.117 0.125 0.000 1.073 8 I CA -1.387 59.986 61.300 0.123 0.000 1.016 8 I CB 1.875 39.903 38.000 0.046 0.000 1.227 8 I HN 0.346 nan 8.210 nan 0.000 0.456 9 A N 1.961 124.828 122.820 0.079 0.000 2.371 9 A HA 0.439 4.760 4.320 0.001 0.000 0.257 9 A C 0.346 177.947 177.584 0.027 0.000 1.089 9 A CA -0.139 51.933 52.037 0.058 0.000 0.794 9 A CB 0.418 19.442 19.000 0.039 0.000 1.029 9 A HN 0.829 nan 8.150 nan 0.000 0.488 10 T N -0.018 114.546 114.554 0.015 0.000 2.903 10 T HA 0.445 4.796 4.350 0.001 0.000 0.314 10 T C 1.393 176.095 174.700 0.002 0.000 1.078 10 T CA 1.611 63.710 62.100 -0.002 0.000 1.114 10 T CB 0.368 69.232 68.868 -0.006 0.000 0.987 10 T HN 2.036 nan 8.240 nan 0.000 0.548 11 G N 2.426 111.225 108.800 -0.001 0.000 2.705 11 G HA2 -0.098 3.862 3.960 0.001 0.000 0.193 11 G HA3 -0.098 3.862 3.960 0.001 0.000 0.193 11 G C 0.044 174.945 174.900 0.001 0.000 1.015 11 G CA -0.288 44.813 45.100 0.002 0.000 0.743 11 G HN 0.725 nan 8.290 nan 0.000 0.476 12 L N 2.573 123.795 121.223 -0.001 0.000 2.436 12 L HA 0.529 4.870 4.340 0.001 0.000 0.265 12 L C 1.489 178.357 176.870 -0.004 0.000 1.168 12 L CA 0.106 54.945 54.840 -0.002 0.000 0.815 12 L CB 1.172 43.229 42.059 -0.003 0.000 1.109 12 L HN 0.477 nan 8.230 nan 0.000 0.462 13 S N 0.540 116.238 115.700 -0.003 0.000 2.603 13 S HA 0.070 4.541 4.470 0.001 0.000 0.268 13 S C 0.951 175.547 174.600 -0.006 0.000 1.317 13 S CA -0.530 57.668 58.200 -0.004 0.000 1.012 13 S CB 1.664 64.862 63.200 -0.002 0.000 0.926 13 S HN 0.501 nan 8.310 nan 0.000 0.539 14 V N 1.889 121.799 119.914 -0.006 0.000 2.453 14 V HA -0.140 3.981 4.120 0.001 0.000 0.252 14 V C 2.396 178.487 176.094 -0.006 0.000 1.068 14 V CA 2.608 64.904 62.300 -0.007 0.000 1.070 14 V CB -1.374 30.445 31.823 -0.006 0.000 0.664 14 V HN 1.037 nan 8.190 nan 0.000 0.461 15 A N -0.034 122.784 122.820 -0.004 0.000 1.930 15 A HA -0.070 4.250 4.320 0.001 0.000 0.215 15 A C 2.244 179.825 177.584 -0.004 0.000 1.176 15 A CA 1.408 53.443 52.037 -0.004 0.000 0.632 15 A CB -0.547 18.451 19.000 -0.002 0.000 0.819 15 A HN 0.536 nan 8.150 nan 0.000 0.445 16 R N 0.382 120.880 120.500 -0.004 0.000 2.115 16 R HA 0.035 4.376 4.340 0.001 0.000 0.226 16 R C 1.821 178.118 176.300 -0.005 0.000 1.100 16 R CA 1.662 57.760 56.100 -0.003 0.000 0.980 16 R CB -0.344 29.955 30.300 -0.002 0.000 0.875 16 R HN 0.524 nan 8.270 nan 0.000 0.445 17 K N -0.326 120.069 120.400 -0.007 0.000 2.103 17 K HA -0.073 4.248 4.320 0.001 0.000 0.204 17 K C 2.078 178.672 176.600 -0.009 0.000 1.052 17 K CA 1.246 57.526 56.287 -0.010 0.000 0.945 17 K CB 0.011 32.503 32.500 -0.014 0.000 0.722 17 K HN 0.277 nan 8.250 nan 0.000 0.443 18 Q N 0.403 120.199 119.800 -0.007 0.000 2.119 18 Q HA -0.203 4.137 4.340 0.001 0.000 0.201 18 Q C 2.151 178.148 176.000 -0.004 0.000 0.972 18 Q CA 1.259 57.059 55.803 -0.005 0.000 0.847 18 Q CB 0.083 28.819 28.738 -0.004 0.000 0.903 18 Q HN 0.194 nan 8.270 nan 0.000 0.433 19 Q N 0.847 120.644 119.800 -0.004 0.000 2.119 19 Q HA -0.142 4.198 4.340 0.001 0.000 0.201 19 Q C 1.844 177.841 176.000 -0.004 0.000 0.972 19 Q CA 0.942 56.743 55.803 -0.003 0.000 0.847 19 Q CB -0.277 28.460 28.738 -0.002 0.000 0.903 19 Q HN 0.305 nan 8.270 nan 0.000 0.433 20 L N -0.242 120.978 121.223 -0.006 0.000 2.046 20 L HA -0.124 4.217 4.340 0.001 0.000 0.208 20 L C 1.807 178.672 176.870 -0.009 0.000 1.077 20 L CA 1.587 56.422 54.840 -0.008 0.000 0.747 20 L CB -0.657 41.396 42.059 -0.010 0.000 0.896 20 L HN 0.265 nan 8.230 nan 0.000 0.432 21 I N -0.091 120.474 120.570 -0.008 0.000 2.142 21 I HA -0.273 3.897 4.170 0.001 0.000 0.240 21 I C 2.719 178.835 176.117 -0.002 0.000 1.078 21 I CA 1.521 62.818 61.300 -0.006 0.000 1.343 21 I CB -1.286 36.712 38.000 -0.003 0.000 1.046 21 I HN 0.404 nan 8.210 nan 0.000 0.405 22 R N 0.717 121.216 120.500 -0.001 0.000 2.159 22 R HA -0.183 4.157 4.340 0.001 0.000 0.237 22 R C 1.704 178.004 176.300 -0.000 0.000 1.131 22 R CA 1.478 57.579 56.100 0.001 0.000 0.982 22 R CB -0.003 30.297 30.300 0.000 0.000 0.868 22 R HN 0.355 nan 8.270 nan 0.000 0.453 23 D N -0.608 119.791 120.400 -0.002 0.000 2.213 23 D HA -0.099 4.542 4.640 0.001 0.000 0.205 23 D C 1.901 178.198 176.300 -0.004 0.000 0.961 23 D CA 1.321 55.320 54.000 -0.003 0.000 0.853 23 D CB 0.158 40.956 40.800 -0.003 0.000 0.967 23 D HN 0.255 nan 8.370 nan 0.000 0.496 24 V N -0.581 119.330 119.914 -0.006 0.000 2.453 24 V HA -0.116 4.005 4.120 0.001 0.000 0.247 24 V C 2.342 178.433 176.094 -0.003 0.000 1.048 24 V CA 0.850 63.145 62.300 -0.009 0.000 1.049 24 V CB -0.757 31.055 31.823 -0.018 0.000 0.672 24 V HN 0.036 nan 8.190 nan 0.000 0.457 25 I N 1.132 121.702 120.570 0.001 0.000 2.179 25 I HA -0.205 3.966 4.170 0.001 0.000 0.242 25 I C 2.577 178.698 176.117 0.005 0.000 1.088 25 I CA 2.386 63.691 61.300 0.007 0.000 1.357 25 I CB -0.533 37.473 38.000 0.009 0.000 1.051 25 I HN 0.401 nan 8.210 nan 0.000 0.409 26 D N 0.728 121.130 120.400 0.003 0.000 2.087 26 D HA -0.183 4.458 4.640 0.001 0.000 0.192 26 D C 2.143 178.444 176.300 0.002 0.000 0.993 26 D CA 1.340 55.341 54.000 0.002 0.000 0.828 26 D CB -0.235 40.566 40.800 0.001 0.000 0.968 26 D HN 0.071 nan 8.370 nan 0.000 0.448 27 V N -0.056 119.858 119.914 -0.000 0.000 2.913 27 V HA -0.152 3.969 4.120 0.001 0.000 0.260 27 V C 2.115 178.209 176.094 -0.001 0.000 1.098 27 V CA 2.043 64.343 62.300 -0.001 0.000 1.121 27 V CB -0.409 31.412 31.823 -0.003 0.000 0.714 27 V HN 0.318 nan 8.190 nan 0.000 0.487 28 T N 0.084 114.639 114.554 0.000 0.000 2.770 28 T HA -0.134 4.217 4.350 0.001 0.000 0.258 28 T C 1.896 176.599 174.700 0.005 0.000 1.039 28 T CA 1.446 63.547 62.100 0.002 0.000 1.143 28 T CB -0.437 68.433 68.868 0.004 0.000 0.866 28 T HN 0.618 nan 8.240 nan 0.000 0.428 29 N N 1.637 120.341 118.700 0.006 0.000 2.205 29 N HA -0.183 4.558 4.740 0.001 0.000 0.186 29 N C 1.955 177.468 175.510 0.005 0.000 1.015 29 N CA 1.905 54.959 53.050 0.007 0.000 0.862 29 N CB -0.122 38.369 38.487 0.007 0.000 0.986 29 N HN 0.436 nan 8.380 nan 0.000 0.429 30 K N 0.550 120.952 120.400 0.003 0.000 2.167 30 K HA 0.024 4.345 4.320 0.001 0.000 0.203 30 K C 2.275 178.877 176.600 0.002 0.000 1.052 30 K CA 1.382 57.671 56.287 0.003 0.000 0.956 30 K CB -0.780 31.721 32.500 0.002 0.000 0.735 30 K HN 0.612 nan 8.250 nan 0.000 0.451 31 S N -0.416 115.285 115.700 0.002 0.000 2.475 31 S HA 0.102 4.572 4.470 0.001 0.000 0.224 31 S C 1.734 176.335 174.600 0.003 0.000 1.042 31 S CA 0.651 58.852 58.200 0.002 0.000 0.935 31 S CB 0.181 63.382 63.200 0.000 0.000 0.801 31 S HN 0.269 nan 8.310 nan 0.000 0.509 32 I N 1.486 122.059 120.570 0.004 0.000 3.708 32 I HA 0.323 4.494 4.170 0.001 0.000 0.302 32 I C 2.097 178.218 176.117 0.006 0.000 1.255 32 I CA 0.958 62.262 61.300 0.006 0.000 1.362 32 I CB -1.260 36.745 38.000 0.008 0.000 1.100 32 I HN 0.545 nan 8.210 nan 0.000 0.434 33 G N 1.035 109.839 108.800 0.006 0.000 2.179 33 G HA2 -0.268 3.693 3.960 0.001 0.000 0.260 33 G HA3 -0.268 3.693 3.960 0.001 0.000 0.260 33 G C 0.543 175.448 174.900 0.007 0.000 0.977 33 G CA 0.507 45.611 45.100 0.006 0.000 0.641 33 G HN 0.376 nan 8.290 nan 0.000 0.533 34 S N 0.564 116.270 115.700 0.010 0.000 2.558 34 S HA 0.356 4.826 4.470 0.001 0.000 0.288 34 S C 0.281 174.887 174.600 0.011 0.000 1.318 34 S CA 0.423 58.630 58.200 0.012 0.000 1.056 34 S CB 1.248 64.458 63.200 0.017 0.000 0.853 34 S HN 0.562 nan 8.310 nan 0.000 0.505 35 D N 2.265 122.671 120.400 0.011 0.000 2.345 35 D HA 0.191 4.832 4.640 0.001 0.000 0.247 35 D C -1.150 175.157 176.300 0.011 0.000 1.108 35 D CA -1.821 52.184 54.000 0.009 0.000 0.894 35 D CB 0.798 41.603 40.800 0.007 0.000 1.203 35 D HN 0.143 nan 8.370 nan 0.000 0.430 36 P HA -0.161 nan 4.420 nan 0.000 0.226 36 P C 0.804 178.111 177.300 0.012 0.000 1.146 36 P CA 1.093 64.200 63.100 0.012 0.000 0.773 36 P CB -0.083 31.622 31.700 0.009 0.000 0.772 37 K N 0.999 121.404 120.400 0.009 0.000 2.217 37 K HA -0.030 4.291 4.320 0.001 0.000 0.202 37 K C 1.835 178.440 176.600 0.008 0.000 1.051 37 K CA 1.402 57.693 56.287 0.006 0.000 0.952 37 K CB -1.156 31.346 32.500 0.004 0.000 0.736 37 K HN 0.497 nan 8.250 nan 0.000 0.453 38 I N -2.827 117.750 120.570 0.013 0.000 3.927 38 I HA 0.439 4.609 4.170 0.001 0.000 0.332 38 I C -0.103 176.032 176.117 0.030 0.000 1.485 38 I CA -0.529 60.781 61.300 0.016 0.000 1.131 38 I CB 0.245 38.254 38.000 0.015 0.000 1.092 38 I HN -0.029 nan 8.210 nan 0.000 0.410 39 I N 2.344 122.934 120.570 0.033 0.000 2.377 39 I HA 0.403 4.573 4.170 0.001 0.000 0.293 39 I C -0.610 175.546 176.117 0.066 0.000 0.987 39 I CA -0.370 60.962 61.300 0.052 0.000 1.185 39 I CB 1.382 39.404 38.000 0.038 0.000 1.341 39 I HN 0.206 nan 8.210 nan 0.000 0.455 40 N N 5.555 124.327 118.700 0.122 0.000 2.249 40 N HA 0.572 5.313 4.740 0.001 0.000 0.296 40 N C -1.241 174.419 175.510 0.251 0.000 1.051 40 N CA -0.410 52.735 53.050 0.157 0.000 0.815 40 N CB 3.074 41.632 38.487 0.118 0.000 1.487 40 N HN 0.155 nan 8.380 nan 0.000 0.475 41 V N 1.676 121.696 119.914 0.177 0.000 2.656 41 V HA 0.518 4.639 4.120 0.001 0.000 0.307 41 V C -0.730 175.449 176.094 0.141 0.000 1.051 41 V CA -0.859 61.520 62.300 0.132 0.000 0.893 41 V CB 2.098 33.950 31.823 0.047 0.000 0.999 41 V HN 0.498 nan 8.190 nan 0.000 0.426 42 L N 5.341 126.630 121.223 0.110 0.000 2.406 42 L HA 0.628 4.968 4.340 0.001 0.000 0.270 42 L C -1.122 175.721 176.870 -0.046 0.000 0.982 42 L CA -0.126 54.763 54.840 0.081 0.000 0.843 42 L CB 1.372 43.560 42.059 0.216 0.000 1.225 42 L HN 0.706 nan 8.230 nan 0.000 0.412 43 L N 5.761 126.956 121.223 -0.047 0.000 2.289 43 L HA 0.759 5.100 4.340 0.001 0.000 0.285 43 L C -1.065 175.745 176.870 -0.099 0.000 1.049 43 L CA -0.635 54.154 54.840 -0.084 0.000 0.804 43 L CB 1.679 43.706 42.059 -0.053 0.000 1.195 43 L HN 0.610 nan 8.230 nan 0.000 0.428 44 V N 5.234 125.059 119.914 -0.149 0.000 2.569 44 V HA 0.428 4.549 4.120 0.001 0.000 0.301 44 V C -0.668 175.268 176.094 -0.263 0.000 1.044 44 V CA -0.378 61.815 62.300 -0.179 0.000 0.874 44 V CB 2.071 33.818 31.823 -0.127 0.000 1.002 44 V HN 0.896 nan 8.190 nan 0.000 0.424 45 E N 6.196 126.221 120.200 -0.292 0.000 2.283 45 E HA 0.634 4.985 4.350 0.001 0.000 0.271 45 E C -1.004 175.307 176.600 -0.482 0.000 1.031 45 E CA -0.700 55.551 56.400 -0.247 0.000 0.868 45 E CB 1.242 30.875 29.700 -0.112 0.000 1.094 45 E HN 0.799 nan 8.360 nan 0.000 0.401 46 H N -0.644 118.442 119.070 0.027 0.000 2.985 46 H HA 0.444 5.000 4.556 0.001 0.000 0.360 46 H C -0.885 174.431 175.328 -0.019 0.000 1.221 46 H CA -1.043 55.010 56.048 0.009 0.000 1.121 46 H CB 1.639 31.408 29.762 0.011 0.000 1.854 46 H HN 0.625 nan 8.280 nan 0.000 0.551 47 A N 1.027 123.907 122.820 0.100 0.000 2.401 47 A HA 0.093 4.414 4.320 0.001 0.000 0.259 47 A C 1.343 178.899 177.584 -0.046 0.000 1.103 47 A CA -0.368 51.671 52.037 0.003 0.000 0.789 47 A CB 0.368 19.357 19.000 -0.018 0.000 1.035 47 A HN 0.747 nan 8.150 nan 0.000 0.491 48 E N 2.073 122.198 120.200 -0.125 0.000 2.086 48 E HA -0.301 4.050 4.350 0.001 0.000 0.200 48 E C 2.234 178.645 176.600 -0.314 0.000 1.012 48 E CA 1.778 58.045 56.400 -0.222 0.000 0.812 48 E CB -0.484 29.005 29.700 -0.351 0.000 0.743 48 E HN 0.845 nan 8.360 nan 0.000 0.453 49 A N 1.827 124.408 122.820 -0.398 0.000 2.024 49 A HA -0.186 4.135 4.320 0.001 0.000 0.220 49 A C 1.698 179.221 177.584 -0.102 0.000 1.164 49 A CA 1.357 53.246 52.037 -0.247 0.000 0.643 49 A CB -0.380 18.528 19.000 -0.154 0.000 0.806 49 A HN 0.139 nan 8.150 nan 0.000 0.451 50 N N -0.575 118.072 118.700 -0.088 0.000 2.461 50 N HA 0.118 4.859 4.740 0.001 0.000 0.188 50 N C -0.155 175.287 175.510 -0.113 0.000 1.134 50 N CA 0.500 53.504 53.050 -0.077 0.000 0.878 50 N CB 0.008 38.462 38.487 -0.055 0.000 0.972 50 N HN 0.557 nan 8.380 nan 0.000 0.456 51 M N -0.508 119.035 119.600 -0.095 0.000 2.321 51 M HA 0.270 4.750 4.480 0.001 0.000 0.315 51 M C -0.472 175.804 176.300 -0.041 0.000 1.052 51 M CA -0.462 54.783 55.300 -0.092 0.000 0.936 51 M CB 2.549 35.103 32.600 -0.077 0.000 1.639 51 M HN -0.286 nan 8.290 nan 0.000 0.433 52 S N 3.902 119.575 115.700 -0.045 0.000 2.707 52 S HA 0.670 5.140 4.470 0.001 0.000 0.303 52 S C -1.147 173.441 174.600 -0.019 0.000 1.132 52 S CA -0.695 57.495 58.200 -0.017 0.000 1.046 52 S CB 0.734 63.924 63.200 -0.017 0.000 1.004 52 S HN 0.588 nan 8.310 nan 0.000 0.483 53 I N 3.605 124.172 120.570 -0.004 0.000 2.404 53 I HA 0.405 4.575 4.170 0.001 0.000 0.293 53 I C 0.729 176.845 176.117 -0.002 0.000 0.992 53 I CA -0.219 61.078 61.300 -0.005 0.000 1.149 53 I CB 1.103 39.105 38.000 0.003 0.000 1.315 53 I HN 0.858 nan 8.210 nan 0.000 0.446 54 S N 4.284 119.981 115.700 -0.005 0.000 3.581 54 S HA -0.204 4.267 4.470 0.001 0.000 0.354 54 S C 1.287 175.885 174.600 -0.004 0.000 1.059 54 S CA 0.943 59.141 58.200 -0.004 0.000 1.060 54 S CB -1.446 61.754 63.200 -0.001 0.000 0.908 54 S HN 1.415 nan 8.310 nan 0.000 0.475 55 G N -0.307 108.490 108.800 -0.006 0.000 2.175 55 G HA2 -0.372 3.589 3.960 0.001 0.000 0.265 55 G HA3 -0.372 3.589 3.960 0.001 0.000 0.265 55 G C 0.049 174.949 174.900 -0.000 0.000 0.979 55 G CA 0.832 45.929 45.100 -0.005 0.000 0.663 55 G HN 0.726 nan 8.290 nan 0.000 0.533 56 R N -0.639 119.863 120.500 0.003 0.000 2.438 56 R HA 0.562 4.903 4.340 0.001 0.000 0.287 56 R C 0.148 176.459 176.300 0.019 0.000 1.077 56 R CA -0.293 55.812 56.100 0.009 0.000 1.034 56 R CB 0.430 30.737 30.300 0.011 0.000 0.993 56 R HN 0.178 nan 8.270 nan 0.000 0.459 57 I N 2.789 123.370 120.570 0.018 0.000 2.354 57 I HA 0.123 4.294 4.170 0.001 0.000 0.292 57 I C 0.869 177.016 176.117 0.050 0.000 0.989 57 I CA -0.271 61.050 61.300 0.035 0.000 1.188 57 I CB 0.955 38.966 38.000 0.019 0.000 1.342 57 I HN 0.521 nan 8.210 nan 0.000 0.457 58 H N 0.000 119.066 119.070 -0.007 0.000 2.539 58 H HA 0.000 4.557 4.556 0.002 0.000 0.296 58 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 58 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 58 H HN 0.000 nan 8.280 nan 0.000 0.496