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 1tgx_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKcNQLIPPF WKTcPKGKNL cYKMTMRAAP MVPVKRGcID VcPKSSLLIK DATA SEQUENCE YMccNTDKcN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.908 176.870 0.063 0.000 1.165 1 L CA 0.000 54.866 54.840 0.043 0.000 0.813 1 L CB 0.000 42.087 42.059 0.047 0.000 0.961 2 K N 3.947 124.387 120.400 0.066 0.000 2.376 2 K HA 0.812 5.144 4.320 0.020 0.000 0.257 2 K C -1.409 175.257 176.600 0.110 0.000 0.939 2 K CA -0.487 55.862 56.287 0.103 0.000 0.809 2 K CB 1.665 34.206 32.500 0.068 0.000 1.121 2 K HN 0.628 nan 8.250 nan 0.000 0.425 3 c N 1.633 120.315 118.600 0.137 0.000 2.562 3 c HA 0.450 5.032 4.570 0.020 0.000 0.332 3 c C -0.002 174.172 174.090 0.139 0.000 1.201 3 c CA -1.291 55.106 56.329 0.112 0.000 1.803 3 c CB 1.089 43.651 42.510 0.087 0.000 2.328 3 c HN 0.777 nan 8.230 nan 0.000 0.500 4 N N 1.991 120.755 118.700 0.107 0.000 2.503 4 N HA 0.390 5.142 4.740 0.020 0.000 0.267 4 N C -0.423 175.132 175.510 0.074 0.000 1.214 4 N CA 0.068 53.192 53.050 0.124 0.000 0.959 4 N CB 0.706 39.248 38.487 0.092 0.000 1.142 4 N HN 0.816 nan 8.380 nan 0.000 0.455 5 Q N -0.460 119.396 119.800 0.094 0.000 2.501 5 Q HA 0.408 4.760 4.340 0.020 0.000 0.288 5 Q C -0.373 175.695 176.000 0.114 0.000 1.051 5 Q CA -0.790 55.033 55.803 0.034 0.000 0.788 5 Q CB 0.921 29.639 28.738 -0.032 0.000 1.469 5 Q HN 0.380 nan 8.270 nan 0.000 0.416 6 L N 0.061 121.326 121.223 0.070 0.000 2.509 6 L HA 0.254 4.606 4.340 0.020 0.000 0.222 6 L C 0.162 177.124 176.870 0.153 0.000 1.123 6 L CA 0.225 55.156 54.840 0.152 0.000 0.856 6 L CB 0.221 42.320 42.059 0.066 0.000 0.985 6 L HN 0.541 nan 8.230 nan 0.000 0.456 7 I N 0.184 120.708 120.570 -0.077 0.000 2.525 7 I HA 0.333 4.515 4.170 0.020 0.000 0.301 7 I C -2.060 173.611 176.117 -0.744 0.000 0.992 7 I CA -2.708 58.420 61.300 -0.287 0.000 1.162 7 I CB 1.418 39.317 38.000 -0.168 0.000 1.332 7 I HN -0.239 nan 8.210 nan 0.000 0.458 8 P HA 0.068 nan 4.420 nan 0.000 0.266 8 P C -2.250 174.641 177.300 -0.682 0.000 1.195 8 P CA -0.813 61.610 63.100 -1.128 0.000 0.768 8 P CB -0.221 31.088 31.700 -0.651 0.000 0.838 9 P HA 0.097 nan 4.420 nan 0.000 0.255 9 P C -0.268 176.809 177.300 -0.372 0.000 1.357 9 P CA -0.287 62.484 63.100 -0.549 0.000 0.839 9 P CB -0.355 31.060 31.700 -0.475 0.000 1.356 10 F N -2.878 116.962 119.950 -0.183 0.000 2.746 10 F HA -0.148 4.378 4.527 -0.002 0.000 0.315 10 F C 0.427 176.262 175.800 0.057 0.000 0.666 10 F CA 0.710 58.686 58.000 -0.041 0.000 1.381 10 F CB -2.577 36.445 39.000 0.036 0.000 1.739 10 F HN 0.309 nan 8.300 nan 0.000 0.322 11 W N 0.152 121.496 121.300 0.073 0.000 3.118 11 W HA 0.776 5.448 4.660 0.020 0.000 0.328 11 W C -1.178 175.348 176.519 0.011 0.000 1.239 11 W CA -1.121 56.252 57.345 0.048 0.000 1.176 11 W CB 1.656 31.147 29.460 0.052 0.000 1.433 11 W HN -0.040 nan 8.180 nan 0.000 0.562 12 K N 0.985 121.576 120.400 0.318 0.000 2.557 12 K HA 0.359 4.691 4.320 0.020 0.000 0.261 12 K C -1.313 175.460 176.600 0.288 0.000 0.932 12 K CA -0.313 56.078 56.287 0.173 0.000 0.829 12 K CB 2.386 34.898 32.500 0.021 0.000 1.358 12 K HN 0.421 nan 8.250 nan 0.000 0.430 13 T N 2.817 117.532 114.554 0.268 0.000 2.749 13 T HA 0.229 4.591 4.350 0.020 0.000 0.295 13 T C -0.051 174.718 174.700 0.115 0.000 0.936 13 T CA -0.338 61.875 62.100 0.189 0.000 1.060 13 T CB -0.013 68.962 68.868 0.179 0.000 0.904 13 T HN 0.536 nan 8.240 nan 0.000 0.500 14 c N 6.703 125.360 118.600 0.094 0.000 2.644 14 c HA 0.344 4.926 4.570 0.020 0.000 0.417 14 c C -1.067 173.057 174.090 0.056 0.000 1.304 14 c CA -1.328 55.045 56.329 0.072 0.000 2.035 14 c CB -0.555 41.998 42.510 0.071 0.000 2.673 14 c HN 0.682 nan 8.230 nan 0.000 0.602 15 P HA 0.168 nan 4.420 nan 0.000 0.272 15 P C -0.807 176.511 177.300 0.030 0.000 1.230 15 P CA -0.246 62.874 63.100 0.034 0.000 0.788 15 P CB 0.490 32.207 31.700 0.027 0.000 0.949 16 K N 0.516 120.931 120.400 0.024 0.000 2.484 16 K HA 0.297 4.629 4.320 0.020 0.000 0.280 16 K C 1.237 177.846 176.600 0.015 0.000 1.013 16 K CA 1.051 57.349 56.287 0.019 0.000 1.029 16 K CB -0.392 32.117 32.500 0.015 0.000 0.902 16 K HN 0.841 nan 8.250 nan 0.000 0.481 17 G N 2.751 111.559 108.800 0.014 0.000 2.238 17 G HA2 -0.234 3.738 3.960 0.020 0.000 0.217 17 G HA3 -0.234 3.738 3.960 0.020 0.000 0.217 17 G C -0.265 174.640 174.900 0.010 0.000 0.996 17 G CA -0.445 44.660 45.100 0.008 0.000 0.632 17 G HN 0.508 nan 8.290 nan 0.000 0.503 18 K N 1.368 121.780 120.400 0.019 0.000 2.404 18 K HA 0.383 4.715 4.320 0.020 0.000 0.257 18 K C 0.032 176.652 176.600 0.034 0.000 1.026 18 K CA -0.280 56.023 56.287 0.026 0.000 0.951 18 K CB 0.631 33.154 32.500 0.038 0.000 1.203 18 K HN 0.341 nan 8.250 nan 0.000 0.446 19 N N 3.147 121.863 118.700 0.027 0.000 2.275 19 N HA 0.136 4.888 4.740 0.020 0.000 0.236 19 N C -0.476 175.057 175.510 0.038 0.000 1.154 19 N CA -0.235 52.833 53.050 0.031 0.000 0.866 19 N CB 0.362 38.861 38.487 0.020 0.000 1.093 19 N HN 0.295 nan 8.380 nan 0.000 0.515 20 L N -0.355 120.900 121.223 0.052 0.000 2.388 20 L HA 0.575 4.927 4.340 0.020 0.000 0.264 20 L C -0.712 176.229 176.870 0.118 0.000 0.998 20 L CA -1.070 53.812 54.840 0.070 0.000 0.817 20 L CB 2.357 44.448 42.059 0.054 0.000 1.338 20 L HN -0.009 nan 8.230 nan 0.000 0.414 21 c N 1.082 119.760 118.600 0.129 0.000 2.365 21 c HA 0.762 5.344 4.570 0.020 0.000 0.349 21 c C -0.470 173.760 174.090 0.234 0.000 1.191 21 c CA -0.602 55.821 56.329 0.157 0.000 2.114 21 c CB 0.802 43.369 42.510 0.094 0.000 2.367 21 c HN 0.687 nan 8.230 nan 0.000 0.530 22 Y N -0.307 120.029 120.300 0.061 0.000 2.655 22 Y HA 0.762 5.325 4.550 0.022 0.000 0.336 22 Y C -1.001 174.949 175.900 0.083 0.000 1.154 22 Y CA -1.447 56.701 58.100 0.079 0.000 1.055 22 Y CB 1.083 39.602 38.460 0.099 0.000 1.295 22 Y HN 0.648 nan 8.280 nan 0.000 0.465 23 K N 3.017 123.443 120.400 0.044 0.000 2.427 23 K HA 0.613 4.945 4.320 0.020 0.000 0.252 23 K C -1.858 174.802 176.600 0.101 0.000 0.931 23 K CA -0.945 55.312 56.287 -0.049 0.000 0.793 23 K CB 2.009 34.507 32.500 -0.003 0.000 1.211 23 K HN 0.993 nan 8.250 nan 0.000 0.426 24 M N 3.355 122.968 119.600 0.022 0.000 2.253 24 M HA 0.378 4.870 4.480 0.020 0.000 0.314 24 M C -1.554 174.695 176.300 -0.085 0.000 1.019 24 M CA -0.227 55.061 55.300 -0.020 0.000 0.932 24 M CB 2.128 34.774 32.600 0.078 0.000 1.606 24 M HN 0.673 nan 8.290 nan 0.000 0.430 25 T N 5.536 120.008 114.554 -0.137 0.000 2.886 25 T HA 0.516 4.878 4.350 0.020 0.000 0.292 25 T C -0.466 174.168 174.700 -0.111 0.000 1.012 25 T CA -0.667 61.376 62.100 -0.095 0.000 0.982 25 T CB 1.751 70.583 68.868 -0.060 0.000 1.018 25 T HN 0.687 nan 8.240 nan 0.000 0.451 26 M N 2.425 121.980 119.600 -0.076 0.000 2.216 26 M HA 0.358 4.850 4.480 0.020 0.000 0.356 26 M C 1.542 177.814 176.300 -0.046 0.000 1.205 26 M CA -0.475 54.787 55.300 -0.064 0.000 1.122 26 M CB 1.291 33.865 32.600 -0.043 0.000 1.571 26 M HN 0.554 nan 8.290 nan 0.000 0.464 27 R N 1.532 122.007 120.500 -0.041 0.000 2.152 27 R HA -0.096 4.256 4.340 0.020 0.000 0.232 27 R C 1.967 178.256 176.300 -0.019 0.000 1.117 27 R CA 1.508 57.592 56.100 -0.026 0.000 0.981 27 R CB -0.323 29.964 30.300 -0.021 0.000 0.870 27 R HN 0.864 nan 8.270 nan 0.000 0.451 28 A N 0.707 123.517 122.820 -0.018 0.000 2.121 28 A HA 0.080 4.412 4.320 0.020 0.000 0.218 28 A C 1.120 178.696 177.584 -0.013 0.000 1.154 28 A CA 1.376 53.405 52.037 -0.013 0.000 0.679 28 A CB 0.134 19.127 19.000 -0.012 0.000 0.795 28 A HN 0.287 nan 8.150 nan 0.000 0.458 29 A N -0.365 122.445 122.820 -0.017 0.000 3.300 29 A HA 0.559 4.891 4.320 0.020 0.000 0.300 29 A C -1.615 175.959 177.584 -0.018 0.000 1.099 29 A CA -0.575 51.453 52.037 -0.015 0.000 0.846 29 A CB 0.504 19.495 19.000 -0.014 0.000 1.255 29 A HN 0.139 nan 8.150 nan 0.000 0.519 30 P HA -0.091 nan 4.420 nan 0.000 0.230 30 P C 0.868 178.159 177.300 -0.015 0.000 1.158 30 P CA 0.739 63.829 63.100 -0.017 0.000 0.769 30 P CB 0.107 31.799 31.700 -0.013 0.000 0.807 31 M N -0.862 118.730 119.600 -0.013 0.000 2.502 31 M HA 0.125 4.617 4.480 0.020 0.000 0.243 31 M C 0.448 176.739 176.300 -0.014 0.000 1.130 31 M CA 0.145 55.438 55.300 -0.012 0.000 1.055 31 M CB -0.157 32.437 32.600 -0.011 0.000 1.457 31 M HN -0.261 nan 8.290 nan 0.000 0.488 32 V N 2.017 121.922 119.914 -0.015 0.000 2.419 32 V HA 0.340 4.472 4.120 0.020 0.000 0.287 32 V C -2.358 173.725 176.094 -0.019 0.000 1.017 32 V CA -1.699 60.591 62.300 -0.015 0.000 0.844 32 V CB 1.492 33.308 31.823 -0.012 0.000 1.011 32 V HN 0.094 nan 8.190 nan 0.000 0.429 33 P HA 0.095 nan 4.420 nan 0.000 0.268 33 P C 0.907 178.192 177.300 -0.026 0.000 1.205 33 P CA -0.003 63.079 63.100 -0.029 0.000 0.771 33 P CB 0.984 32.665 31.700 -0.032 0.000 0.858 34 V N -0.495 119.401 119.914 -0.029 0.000 3.174 34 V HA 0.241 4.373 4.120 0.020 0.000 0.254 34 V C 0.619 176.703 176.094 -0.017 0.000 1.120 34 V CA 1.021 63.310 62.300 -0.018 0.000 1.114 34 V CB -0.899 30.915 31.823 -0.014 0.000 0.756 34 V HN 0.459 nan 8.190 nan 0.000 0.467 35 K N 0.147 120.524 120.400 -0.038 0.000 2.562 35 K HA 0.644 4.976 4.320 0.020 0.000 0.267 35 K C -1.233 175.251 176.600 -0.195 0.000 0.938 35 K CA -0.621 55.623 56.287 -0.072 0.000 0.840 35 K CB 2.291 34.787 32.500 -0.007 0.000 1.390 35 K HN 0.250 nan 8.250 nan 0.000 0.428 36 R N 1.560 121.921 120.500 -0.232 0.000 2.574 36 R HA 0.683 5.035 4.340 0.020 0.000 0.288 36 R C -0.823 175.283 176.300 -0.323 0.000 1.004 36 R CA -0.814 55.095 56.100 -0.318 0.000 0.895 36 R CB 2.172 32.390 30.300 -0.136 0.000 1.191 36 R HN 0.859 nan 8.270 nan 0.000 0.444 37 G N 0.872 109.404 108.800 -0.447 0.000 2.435 37 G HA2 0.306 4.278 3.960 0.020 0.000 0.296 37 G HA3 0.306 4.278 3.960 0.020 0.000 0.296 37 G C -1.379 173.568 174.900 0.078 0.000 1.240 37 G CA -0.458 44.562 45.100 -0.132 0.000 0.872 37 G HN 0.591 nan 8.290 nan 0.000 0.480 38 c N -0.174 118.560 118.600 0.223 0.000 2.391 38 c HA 0.915 5.497 4.570 0.020 0.000 0.339 38 c C 0.219 174.471 174.090 0.271 0.000 1.205 38 c CA -0.209 56.260 56.329 0.233 0.000 1.937 38 c CB 0.250 42.839 42.510 0.133 0.000 2.341 38 c HN 0.718 nan 8.230 nan 0.000 0.516 39 I N 1.079 121.744 120.570 0.158 0.000 3.181 39 I HA 0.328 4.510 4.170 0.020 0.000 0.311 39 I C -0.247 175.860 176.117 -0.017 0.000 1.287 39 I CA -0.369 60.928 61.300 -0.004 0.000 0.958 39 I CB 2.308 40.153 38.000 -0.258 0.000 1.294 39 I HN 0.817 nan 8.210 nan 0.000 0.467 40 D N 2.264 122.631 120.400 -0.055 0.000 2.338 40 D HA 0.084 4.736 4.640 0.020 0.000 0.224 40 D C 0.040 176.304 176.300 -0.060 0.000 0.967 40 D CA 0.727 54.702 54.000 -0.041 0.000 0.896 40 D CB 0.281 41.060 40.800 -0.036 0.000 1.028 40 D HN 0.115 nan 8.370 nan 0.000 0.493 41 V N 0.916 120.769 119.914 -0.101 0.000 2.588 41 V HA 0.230 4.363 4.120 0.020 0.000 0.304 41 V C -0.174 175.820 176.094 -0.167 0.000 1.042 41 V CA -1.404 60.831 62.300 -0.109 0.000 0.877 41 V CB 2.003 33.765 31.823 -0.101 0.000 0.996 41 V HN 0.314 nan 8.190 nan 0.000 0.425 42 c N 7.771 126.287 118.600 -0.140 0.000 2.624 42 c HA 0.433 5.015 4.570 0.020 0.000 0.397 42 c C -1.648 172.285 174.090 -0.262 0.000 1.331 42 c CA -0.953 55.269 56.329 -0.178 0.000 1.716 42 c CB -0.242 42.223 42.510 -0.075 0.000 2.452 42 c HN 0.778 nan 8.230 nan 0.000 0.586 43 P HA 0.171 nan 4.420 nan 0.000 0.271 43 P C -0.745 176.327 177.300 -0.380 0.000 1.218 43 P CA -0.200 62.554 63.100 -0.576 0.000 0.780 43 P CB 0.446 31.464 31.700 -1.135 0.000 0.901 44 K N 1.856 122.145 120.400 -0.185 0.000 2.350 44 K HA 0.162 4.494 4.320 0.020 0.000 0.279 44 K C -0.242 176.427 176.600 0.116 0.000 1.027 44 K CA -0.082 56.189 56.287 -0.026 0.000 0.969 44 K CB 0.206 32.697 32.500 -0.015 0.000 0.954 44 K HN 0.393 nan 8.250 nan 0.000 0.474 45 S N 1.823 117.637 115.700 0.191 0.000 2.576 45 S HA 0.095 4.577 4.470 0.020 0.000 0.276 45 S C -0.046 174.638 174.600 0.140 0.000 1.339 45 S CA -0.617 57.730 58.200 0.246 0.000 1.039 45 S CB 1.051 64.350 63.200 0.164 0.000 0.902 45 S HN 0.780 nan 8.310 nan 0.000 0.516 46 S N 1.710 117.478 115.700 0.114 0.000 2.837 46 S HA 0.528 5.010 4.470 0.020 0.000 0.314 46 S C 0.955 175.578 174.600 0.037 0.000 1.098 46 S CA -0.994 57.247 58.200 0.069 0.000 0.903 46 S CB 0.006 63.252 63.200 0.078 0.000 1.310 46 S HN 0.446 nan 8.310 nan 0.000 0.581 47 L N -0.345 120.895 121.223 0.027 0.000 2.141 47 L HA 0.023 4.375 4.340 0.020 0.000 0.209 47 L C 1.863 178.736 176.870 0.005 0.000 1.094 47 L CA 0.888 55.737 54.840 0.015 0.000 0.763 47 L CB -0.562 41.505 42.059 0.013 0.000 0.908 47 L HN 0.482 nan 8.230 nan 0.000 0.437 48 L N -1.164 120.061 121.223 0.003 0.000 2.408 48 L HA 0.251 4.603 4.340 0.020 0.000 0.215 48 L C 0.466 177.313 176.870 -0.039 0.000 1.081 48 L CA 0.884 55.717 54.840 -0.012 0.000 0.840 48 L CB 0.376 42.431 42.059 -0.005 0.000 1.002 48 L HN 0.017 nan 8.230 nan 0.000 0.468 49 I N -0.752 119.784 120.570 -0.056 0.000 2.545 49 I HA 0.272 4.454 4.170 0.020 0.000 0.292 49 I C -0.581 175.423 176.117 -0.190 0.000 1.040 49 I CA -0.663 60.540 61.300 -0.162 0.000 1.068 49 I CB 1.994 39.860 38.000 -0.223 0.000 1.251 49 I HN -0.127 nan 8.210 nan 0.000 0.424 50 K N 5.260 125.521 120.400 -0.232 0.000 2.207 50 K HA 0.650 4.982 4.320 0.020 0.000 0.255 50 K C -1.683 174.774 176.600 -0.237 0.000 0.941 50 K CA -0.760 55.450 56.287 -0.129 0.000 0.825 50 K CB 1.875 34.347 32.500 -0.048 0.000 1.119 50 K HN 0.315 nan 8.250 nan 0.000 0.430 51 Y N 1.359 121.694 120.300 0.057 0.000 2.446 51 Y HA 0.478 5.040 4.550 0.020 0.000 0.345 51 Y C -0.088 175.859 175.900 0.078 0.000 0.984 51 Y CA -1.109 57.043 58.100 0.088 0.000 1.058 51 Y CB 2.067 40.568 38.460 0.069 0.000 1.220 51 Y HN 0.317 nan 8.280 nan 0.000 0.455 52 M N 3.438 123.196 119.600 0.264 0.000 2.326 52 M HA 0.590 5.082 4.480 0.020 0.000 0.292 52 M C -2.049 174.365 176.300 0.189 0.000 1.081 52 M CA -0.438 54.963 55.300 0.169 0.000 0.919 52 M CB 1.248 33.913 32.600 0.109 0.000 1.634 52 M HN 0.817 nan 8.290 nan 0.000 0.451 53 c N 3.484 122.168 118.600 0.140 0.000 2.707 53 c HA 0.977 5.559 4.570 0.020 0.000 0.313 53 c C -0.162 173.982 174.090 0.090 0.000 1.209 53 c CA -0.603 55.807 56.329 0.134 0.000 1.635 53 c CB 1.194 43.764 42.510 0.101 0.000 2.206 53 c HN 1.044 nan 8.230 nan 0.000 0.485 54 c N 0.554 119.204 118.600 0.084 0.000 3.318 54 c HA 0.706 5.288 4.570 0.020 0.000 0.322 54 c C 0.104 174.227 174.090 0.054 0.000 1.398 54 c CA -0.747 55.618 56.329 0.059 0.000 1.339 54 c CB 0.916 43.457 42.510 0.052 0.000 1.668 54 c HN 1.054 nan 8.230 nan 0.000 0.462 55 N N -0.472 118.253 118.700 0.041 0.000 2.200 55 N HA 0.305 5.057 4.740 0.020 0.000 0.224 55 N C 0.012 175.541 175.510 0.032 0.000 1.179 55 N CA 0.232 53.304 53.050 0.037 0.000 0.877 55 N CB 0.589 39.093 38.487 0.028 0.000 1.072 55 N HN 1.014 nan 8.380 nan 0.000 0.519 56 T N -3.017 111.556 114.554 0.032 0.000 2.930 56 T HA 0.321 4.683 4.350 0.020 0.000 0.290 56 T C -0.698 174.019 174.700 0.029 0.000 1.052 56 T CA -0.849 61.267 62.100 0.025 0.000 1.017 56 T CB 1.365 70.244 68.868 0.018 0.000 1.137 56 T HN -0.126 nan 8.240 nan 0.000 0.511 57 D N 1.711 122.124 120.400 0.022 0.000 2.531 57 D HA 0.101 4.753 4.640 0.020 0.000 0.239 57 D C 0.398 176.714 176.300 0.027 0.000 1.144 57 D CA 0.836 54.850 54.000 0.023 0.000 0.869 57 D CB 0.178 40.981 40.800 0.005 0.000 1.160 57 D HN 0.700 nan 8.370 nan 0.000 0.484 58 K N 0.728 121.154 120.400 0.043 0.000 3.077 58 K HA -0.239 4.093 4.320 0.020 0.000 0.264 58 K C 1.009 177.631 176.600 0.036 0.000 1.008 58 K CA 0.630 56.946 56.287 0.048 0.000 0.740 58 K CB -2.052 30.473 32.500 0.043 0.000 1.273 58 K HN 0.692 nan 8.250 nan 0.000 0.477 59 c N -0.857 117.765 118.600 0.037 0.000 2.563 59 c HA 0.058 4.640 4.570 0.020 0.000 0.268 59 c C 1.289 175.398 174.090 0.032 0.000 1.365 59 c CA 0.092 56.440 56.329 0.032 0.000 1.754 59 c CB -0.847 41.683 42.510 0.034 0.000 1.932 59 c HN 0.589 nan 8.230 nan 0.000 0.536 60 N N 0.000 118.720 118.700 0.033 0.000 1.763 60 N HA 0.000 4.752 4.740 0.020 0.000 0.220 60 N CA 0.000 53.063 53.050 0.022 0.000 0.885 60 N CB 0.000 38.495 38.487 0.013 0.000 1.341 60 N HN 0.000 nan 8.380 nan 0.000 0.667