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 3kr3_1_D DATA FIRST_RESID 5 DATA SEQUENCE SETLcGGELV DTLQFVcGDR GFYFSRPASR VSRRSRGIVE EccFRScDLA DATA SEQUENCE LLETYcATPA 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.588 174.600 -0.020 0.000 1.055 5 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 5 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 6 E N 0.223 120.411 120.200 -0.019 0.000 2.601 6 E HA 0.268 4.617 4.350 -0.002 0.000 0.219 6 E C 0.002 176.590 176.600 -0.020 0.000 0.964 6 E CA -0.075 56.316 56.400 -0.015 0.000 1.050 6 E CB 0.779 30.475 29.700 -0.008 0.000 1.068 6 E HN 0.516 nan 8.360 nan 0.000 0.496 7 T N -0.735 113.800 114.554 -0.032 0.000 2.924 7 T HA 0.716 5.065 4.350 -0.002 0.000 0.291 7 T C -0.526 174.137 174.700 -0.063 0.000 1.045 7 T CA -0.837 61.234 62.100 -0.047 0.000 1.015 7 T CB 1.901 70.734 68.868 -0.059 0.000 1.103 7 T HN 0.078 nan 8.240 nan 0.000 0.496 8 L N 0.896 122.071 121.223 -0.079 0.000 2.436 8 L HA 0.708 5.046 4.340 -0.002 0.000 0.268 8 L C -0.907 175.891 176.870 -0.120 0.000 0.974 8 L CA -0.723 54.065 54.840 -0.088 0.000 0.826 8 L CB 2.218 44.233 42.059 -0.073 0.000 1.291 8 L HN 0.853 nan 8.230 nan 0.000 0.406 9 c N 1.492 120.018 118.600 -0.122 0.000 2.994 9 c HA 0.930 5.499 4.570 -0.002 0.000 0.304 9 c C 0.897 174.925 174.090 -0.103 0.000 1.273 9 c CA -0.006 56.235 56.329 -0.146 0.000 1.537 9 c CB 1.180 43.577 42.510 -0.187 0.000 2.001 9 c HN 1.132 nan 8.230 nan 0.000 0.471 10 G N 1.574 110.318 108.800 -0.093 0.000 2.552 10 G HA2 0.024 3.983 3.960 -0.002 0.000 0.265 10 G HA3 0.024 3.983 3.960 -0.002 0.000 0.265 10 G C 0.985 175.862 174.900 -0.038 0.000 1.234 10 G CA 0.363 45.428 45.100 -0.058 0.000 0.944 10 G HN 1.735 nan 8.290 nan 0.000 0.568 11 G N -0.458 108.329 108.800 -0.021 0.000 2.448 11 G HA2 0.014 3.972 3.960 -0.002 0.000 0.219 11 G HA3 0.014 3.972 3.960 -0.002 0.000 0.219 11 G C 1.414 176.310 174.900 -0.005 0.000 1.127 11 G CA 1.695 46.793 45.100 -0.003 0.000 0.766 11 G HN 0.947 nan 8.290 nan 0.000 0.552 12 E N -0.357 119.828 120.200 -0.024 0.000 2.110 12 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 12 E C 2.350 178.933 176.600 -0.028 0.000 0.988 12 E CA 0.615 56.998 56.400 -0.028 0.000 0.804 12 E CB -0.138 29.537 29.700 -0.041 0.000 0.745 12 E HN 0.304 nan 8.360 nan 0.000 0.458 13 L N 0.661 121.855 121.223 -0.048 0.000 1.970 13 L HA -0.197 4.141 4.340 -0.002 0.000 0.212 13 L C 2.370 179.209 176.870 -0.053 0.000 1.071 13 L CA 1.616 56.412 54.840 -0.074 0.000 0.751 13 L CB -0.865 41.124 42.059 -0.116 0.000 0.889 13 L HN 0.049 nan 8.230 nan 0.000 0.432 14 V N -0.004 119.904 119.914 -0.011 0.000 2.282 14 V HA -0.346 3.773 4.120 -0.002 0.000 0.249 14 V C 2.337 178.526 176.094 0.158 0.000 1.057 14 V CA 2.101 64.461 62.300 0.100 0.000 1.032 14 V CB -0.959 30.936 31.823 0.121 0.000 0.645 14 V HN 0.453 nan 8.190 nan 0.000 0.447 15 D N -0.205 120.251 120.400 0.094 0.000 2.144 15 D HA -0.122 4.517 4.640 -0.002 0.000 0.199 15 D C 2.327 178.710 176.300 0.137 0.000 0.984 15 D CA 1.777 55.839 54.000 0.104 0.000 0.834 15 D CB -0.391 40.437 40.800 0.046 0.000 0.955 15 D HN 0.430 nan 8.370 nan 0.000 0.465 16 T N 0.749 115.356 114.554 0.090 0.000 2.737 16 T HA -0.052 4.297 4.350 -0.002 0.000 0.265 16 T C 2.216 177.021 174.700 0.175 0.000 1.038 16 T CA 0.540 62.702 62.100 0.103 0.000 1.144 16 T CB -0.270 68.614 68.868 0.027 0.000 0.866 16 T HN 0.104 nan 8.240 nan 0.000 0.434 17 L N 0.757 122.051 121.223 0.118 0.000 2.012 17 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 17 L C 2.949 180.065 176.870 0.410 0.000 1.073 17 L CA 1.508 56.428 54.840 0.133 0.000 0.748 17 L CB -0.642 41.285 42.059 -0.219 0.000 0.891 17 L HN 0.296 nan 8.230 nan 0.000 0.431 18 Q N -0.924 119.183 119.800 0.511 0.000 2.112 18 Q HA -0.275 4.063 4.340 -0.002 0.000 0.206 18 Q C 2.139 178.300 176.000 0.269 0.000 0.987 18 Q CA 2.162 58.193 55.803 0.380 0.000 0.858 18 Q CB -0.253 28.623 28.738 0.229 0.000 0.905 18 Q HN 0.421 nan 8.270 nan 0.000 0.420 19 F N -0.015 120.011 119.950 0.126 0.000 2.163 19 F HA -0.150 4.376 4.527 -0.001 0.000 0.297 19 F C 1.949 177.802 175.800 0.087 0.000 1.094 19 F CA 0.809 58.859 58.000 0.084 0.000 1.290 19 F CB -0.055 38.980 39.000 0.058 0.000 1.017 19 F HN -0.196 nan 8.300 nan 0.000 0.483 20 V N -0.668 119.371 119.914 0.210 0.000 2.343 20 V HA -0.327 3.791 4.120 -0.002 0.000 0.247 20 V C 2.136 178.253 176.094 0.038 0.000 1.051 20 V CA 1.887 64.251 62.300 0.106 0.000 1.036 20 V CB -0.825 31.093 31.823 0.157 0.000 0.654 20 V HN 0.536 nan 8.190 nan 0.000 0.451 21 c N 0.128 118.800 118.600 0.121 0.000 2.673 21 c HA 0.487 5.055 4.570 -0.002 0.000 0.274 21 c C 1.938 176.066 174.090 0.064 0.000 1.276 21 c CA -0.407 56.005 56.329 0.139 0.000 1.701 21 c CB -1.709 40.985 42.510 0.307 0.000 1.836 21 c HN 0.767 nan 8.230 nan 0.000 0.596 22 G N 3.127 111.912 108.800 -0.026 0.000 2.660 22 G HA2 -0.424 3.535 3.960 -0.002 0.000 0.338 22 G HA3 -0.424 3.535 3.960 -0.002 0.000 0.338 22 G C 0.905 175.791 174.900 -0.023 0.000 1.336 22 G CA 1.300 46.355 45.100 -0.076 0.000 0.990 22 G HN 0.511 nan 8.290 nan 0.000 0.537 23 D N 0.409 120.793 120.400 -0.028 0.000 2.224 23 D HA -0.048 4.590 4.640 -0.002 0.000 0.205 23 D C 2.298 178.597 176.300 -0.002 0.000 0.965 23 D CA 1.385 55.374 54.000 -0.017 0.000 0.852 23 D CB -0.473 40.314 40.800 -0.021 0.000 0.947 23 D HN 0.676 nan 8.370 nan 0.000 0.494 24 R N 0.747 121.255 120.500 0.014 0.000 2.091 24 R HA 0.126 4.465 4.340 -0.002 0.000 0.238 24 R C 1.557 177.891 176.300 0.056 0.000 1.136 24 R CA 1.073 57.193 56.100 0.034 0.000 0.959 24 R CB -0.686 29.645 30.300 0.052 0.000 0.856 24 R HN 0.366 nan 8.270 nan 0.000 0.437 25 G N -0.007 108.846 108.800 0.090 0.000 2.760 25 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.246 25 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.246 25 G C -0.578 174.530 174.900 0.347 0.000 1.359 25 G CA -0.693 44.482 45.100 0.124 0.000 0.861 25 G HN 0.069 nan 8.290 nan 0.000 0.541 26 F N 0.090 120.112 119.950 0.120 0.000 2.418 26 F HA 0.460 4.985 4.527 -0.003 0.000 0.341 26 F C 1.423 177.232 175.800 0.016 0.000 1.120 26 F CA -0.766 57.339 58.000 0.175 0.000 1.232 26 F CB 0.623 39.800 39.000 0.296 0.000 1.175 26 F HN 0.570 nan 8.300 nan 0.000 0.569 27 Y N 1.901 122.143 120.300 -0.097 0.000 2.224 27 Y HA -0.072 4.476 4.550 -0.003 0.000 0.289 27 Y C 0.657 176.259 175.900 -0.498 0.000 1.146 27 Y CA 1.240 59.090 58.100 -0.417 0.000 1.182 27 Y CB -0.345 37.647 38.460 -0.780 0.000 0.983 27 Y HN 0.260 nan 8.280 nan 0.000 0.524 28 F N 0.764 120.624 119.950 -0.150 0.000 2.451 28 F HA 0.195 4.722 4.527 -0.001 0.000 0.356 28 F C 1.285 177.129 175.800 0.073 0.000 1.178 28 F CA 0.028 57.957 58.000 -0.119 0.000 1.210 28 F CB 0.203 39.082 39.000 -0.201 0.000 1.504 28 F HN 0.026 nan 8.300 nan 0.000 0.598 29 S N 0.927 116.671 115.700 0.074 0.000 2.540 29 S HA 0.319 4.787 4.470 -0.002 0.000 0.218 29 S C 0.707 175.336 174.600 0.049 0.000 0.977 29 S CA -0.368 57.868 58.200 0.061 0.000 0.918 29 S CB 0.319 63.493 63.200 -0.044 0.000 0.806 29 S HN 0.259 nan 8.310 nan 0.000 0.496 30 R N 0.812 121.352 120.500 0.067 0.000 2.807 30 R HA 0.465 4.804 4.340 -0.002 0.000 0.276 30 R C -2.458 173.892 176.300 0.084 0.000 0.979 30 R CA -2.323 53.808 56.100 0.050 0.000 0.928 30 R CB 0.609 30.921 30.300 0.019 0.000 1.191 30 R HN -0.091 nan 8.270 nan 0.000 0.471 31 P HA -0.238 nan 4.420 nan 0.000 0.217 31 P C 0.981 178.326 177.300 0.076 0.000 1.158 31 P CA 2.245 65.388 63.100 0.072 0.000 0.887 31 P CB 0.230 31.958 31.700 0.047 0.000 0.792 32 A N -0.357 122.499 122.820 0.060 0.000 1.933 32 A HA -0.180 4.138 4.320 -0.002 0.000 0.218 32 A C 2.331 179.961 177.584 0.078 0.000 1.175 32 A CA 2.271 54.342 52.037 0.056 0.000 0.628 32 A CB -1.508 17.515 19.000 0.039 0.000 0.814 32 A HN 0.365 nan 8.150 nan 0.000 0.444 33 S N -0.557 115.204 115.700 0.103 0.000 2.461 33 S HA -0.046 4.423 4.470 -0.002 0.000 0.228 33 S C 1.826 176.554 174.600 0.213 0.000 1.005 33 S CA 0.722 59.026 58.200 0.174 0.000 0.942 33 S CB -0.347 62.957 63.200 0.173 0.000 0.776 33 S HN 0.599 nan 8.310 nan 0.000 0.514 34 R N 0.260 120.873 120.500 0.187 0.000 2.235 34 R HA 0.189 4.528 4.340 -0.002 0.000 0.213 34 R C 1.349 177.699 176.300 0.084 0.000 1.059 34 R CA 0.723 56.927 56.100 0.173 0.000 0.997 34 R CB -0.276 30.161 30.300 0.229 0.000 0.884 34 R HN 0.322 nan 8.270 nan 0.000 0.462 35 V N 1.498 121.454 119.914 0.070 0.000 3.649 35 V HA -0.024 4.095 4.120 -0.002 0.000 0.275 35 V C 0.585 176.693 176.094 0.024 0.000 1.281 35 V CA 0.280 62.606 62.300 0.043 0.000 1.143 35 V CB 0.073 31.923 31.823 0.045 0.000 0.892 35 V HN 0.271 nan 8.190 nan 0.000 0.441 36 S N -0.491 115.220 115.700 0.018 0.000 2.632 36 S HA 0.275 4.743 4.470 -0.002 0.000 0.267 36 S C 1.169 175.756 174.600 -0.021 0.000 1.276 36 S CA -0.493 57.720 58.200 0.022 0.000 0.998 36 S CB 0.969 64.221 63.200 0.086 0.000 0.953 36 S HN 0.376 nan 8.310 nan 0.000 0.547 37 R N 0.618 121.121 120.500 0.004 0.000 2.081 37 R HA -0.048 4.291 4.340 -0.002 0.000 0.235 37 R C 2.583 178.868 176.300 -0.025 0.000 1.131 37 R CA 1.501 57.598 56.100 -0.006 0.000 0.960 37 R CB -0.341 29.966 30.300 0.012 0.000 0.856 37 R HN 0.668 nan 8.270 nan 0.000 0.436 38 R N -0.005 120.497 120.500 0.003 0.000 2.081 38 R HA -0.111 4.227 4.340 -0.002 0.000 0.235 38 R C 2.575 178.740 176.300 -0.224 0.000 1.131 38 R CA 1.693 57.803 56.100 0.017 0.000 0.960 38 R CB -0.307 30.142 30.300 0.249 0.000 0.856 38 R HN 0.110 nan 8.270 nan 0.000 0.436 39 S N 0.298 115.630 115.700 -0.613 0.000 2.348 39 S HA -0.136 4.333 4.470 -0.002 0.000 0.221 39 S C 1.960 176.406 174.600 -0.256 0.000 1.033 39 S CA 1.044 58.710 58.200 -0.891 0.000 1.010 39 S CB -0.040 62.704 63.200 -0.759 0.000 0.891 39 S HN 0.229 nan 8.310 nan 0.000 0.442 40 R N 0.425 120.838 120.500 -0.146 0.000 2.127 40 R HA -0.064 4.274 4.340 -0.002 0.000 0.238 40 R C 2.512 178.797 176.300 -0.024 0.000 1.134 40 R CA 1.212 57.282 56.100 -0.050 0.000 0.975 40 R CB -1.394 28.892 30.300 -0.025 0.000 0.865 40 R HN 0.597 nan 8.270 nan 0.000 0.447 41 G N 1.449 110.228 108.800 -0.035 0.000 2.446 41 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.217 41 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.217 41 G C 1.565 176.473 174.900 0.014 0.000 1.168 41 G CA 0.717 45.813 45.100 -0.007 0.000 0.771 41 G HN 0.225 nan 8.290 nan 0.000 0.551 42 I N 0.187 120.768 120.570 0.018 0.000 2.202 42 I HA -0.134 4.035 4.170 -0.002 0.000 0.242 42 I C 2.777 178.900 176.117 0.011 0.000 1.091 42 I CA 0.424 61.755 61.300 0.051 0.000 1.368 42 I CB -0.339 37.756 38.000 0.158 0.000 1.058 42 I HN 0.026 nan 8.210 nan 0.000 0.410 43 V N 0.729 120.628 119.914 -0.025 0.000 2.343 43 V HA -0.275 3.844 4.120 -0.002 0.000 0.247 43 V C 2.388 178.506 176.094 0.041 0.000 1.051 43 V CA 1.966 64.230 62.300 -0.060 0.000 1.036 43 V CB -0.617 31.155 31.823 -0.085 0.000 0.654 43 V HN 0.427 nan 8.190 nan 0.000 0.451 44 E N -0.263 120.006 120.200 0.116 0.000 2.077 44 E HA -0.276 4.073 4.350 -0.002 0.000 0.193 44 E C 2.193 178.976 176.600 0.306 0.000 0.989 44 E CA 1.413 58.001 56.400 0.313 0.000 0.800 44 E CB -0.096 29.695 29.700 0.151 0.000 0.746 44 E HN 0.663 nan 8.360 nan 0.000 0.452 45 E N 0.588 120.868 120.200 0.133 0.000 2.051 45 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 45 E C 1.953 178.596 176.600 0.072 0.000 0.991 45 E CA 1.524 57.982 56.400 0.096 0.000 0.799 45 E CB -0.440 29.290 29.700 0.051 0.000 0.748 45 E HN 0.193 nan 8.360 nan 0.000 0.449 46 c N -0.209 118.408 118.600 0.028 0.000 2.413 46 c HA -0.165 4.403 4.570 -0.002 0.000 0.276 46 c C 3.056 177.122 174.090 -0.040 0.000 1.248 46 c CA 1.059 57.379 56.329 -0.016 0.000 1.742 46 c CB -1.143 41.331 42.510 -0.060 0.000 2.017 46 c HN 0.774 nan 8.230 nan 0.000 0.481 47 c N -0.536 118.028 118.600 -0.060 0.000 2.522 47 c HA 0.066 4.634 4.570 -0.002 0.000 0.280 47 c C 2.414 176.354 174.090 -0.250 0.000 1.303 47 c CA 0.779 56.982 56.329 -0.211 0.000 1.709 47 c CB -1.463 40.831 42.510 -0.361 0.000 2.071 47 c HN 0.580 nan 8.230 nan 0.000 0.492 48 F N 0.640 120.574 119.950 -0.027 0.000 2.416 48 F HA 0.195 4.720 4.527 -0.003 0.000 0.296 48 F C 2.764 178.553 175.800 -0.017 0.000 1.099 48 F CA 0.929 58.917 58.000 -0.020 0.000 1.427 48 F CB -0.219 38.770 39.000 -0.018 0.000 1.079 48 F HN 0.159 nan 8.300 nan 0.000 0.536 49 R N -0.746 119.837 120.500 0.139 0.000 2.207 49 R HA 0.306 4.644 4.340 -0.002 0.000 0.184 49 R C -0.051 176.271 176.300 0.037 0.000 1.280 49 R CA 0.916 57.063 56.100 0.080 0.000 1.166 49 R CB 0.270 30.615 30.300 0.074 0.000 1.116 49 R HN 0.172 nan 8.270 nan 0.000 0.494 50 S N -0.754 114.962 115.700 0.027 0.000 2.556 50 S HA 0.351 4.819 4.470 -0.002 0.000 0.280 50 S C -1.270 173.334 174.600 0.006 0.000 1.141 50 S CA -1.014 57.192 58.200 0.011 0.000 0.883 50 S CB 1.685 64.892 63.200 0.012 0.000 1.103 50 S HN 0.314 nan 8.310 nan 0.000 0.453 51 c N 2.978 121.576 118.600 -0.004 0.000 2.482 51 c HA 0.904 5.472 4.570 -0.002 0.000 0.317 51 c C -1.552 172.537 174.090 -0.002 0.000 1.197 51 c CA -0.021 56.304 56.329 -0.007 0.000 1.432 51 c CB 0.447 42.941 42.510 -0.025 0.000 2.062 51 c HN 1.148 nan 8.230 nan 0.000 0.471 52 D N 3.117 123.519 120.400 0.005 0.000 2.592 52 D HA 0.303 4.942 4.640 -0.002 0.000 0.263 52 D C 0.466 176.776 176.300 0.017 0.000 1.132 52 D CA -0.858 53.148 54.000 0.010 0.000 0.996 52 D CB 0.579 41.386 40.800 0.011 0.000 1.442 52 D HN 0.271 nan 8.370 nan 0.000 0.486 53 L N 0.664 121.901 121.223 0.023 0.000 2.131 53 L HA 0.065 4.404 4.340 -0.002 0.000 0.210 53 L C 2.003 178.892 176.870 0.032 0.000 1.092 53 L CA 2.443 57.303 54.840 0.034 0.000 0.759 53 L CB -1.071 41.012 42.059 0.040 0.000 0.903 53 L HN 0.630 nan 8.230 nan 0.000 0.435 54 A N -0.635 122.200 122.820 0.024 0.000 1.873 54 A HA -0.180 4.139 4.320 -0.002 0.000 0.215 54 A C 2.215 179.814 177.584 0.026 0.000 1.186 54 A CA 1.796 53.846 52.037 0.021 0.000 0.616 54 A CB -1.008 18.000 19.000 0.015 0.000 0.823 54 A HN 0.447 nan 8.150 nan 0.000 0.442 55 L N -0.020 121.219 121.223 0.026 0.000 2.012 55 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 55 L C 2.376 179.277 176.870 0.052 0.000 1.073 55 L CA 1.766 56.626 54.840 0.034 0.000 0.748 55 L CB -0.677 41.397 42.059 0.025 0.000 0.891 55 L HN 0.430 nan 8.230 nan 0.000 0.431 56 L N -0.700 120.546 121.223 0.038 0.000 2.013 56 L HA -0.238 4.100 4.340 -0.002 0.000 0.212 56 L C 2.621 179.543 176.870 0.088 0.000 1.073 56 L CA 1.445 56.311 54.840 0.044 0.000 0.753 56 L CB -0.813 41.263 42.059 0.029 0.000 0.890 56 L HN 0.326 nan 8.230 nan 0.000 0.432 57 E N -0.186 120.055 120.200 0.067 0.000 2.160 57 E HA -0.215 4.134 4.350 -0.002 0.000 0.195 57 E C 2.194 178.826 176.600 0.053 0.000 0.991 57 E CA 1.915 58.352 56.400 0.062 0.000 0.810 57 E CB -0.466 29.255 29.700 0.036 0.000 0.742 57 E HN 0.634 nan 8.360 nan 0.000 0.466 58 T N -1.886 112.696 114.554 0.047 0.000 2.977 58 T HA -0.198 4.150 4.350 -0.002 0.000 0.271 58 T C 1.814 176.537 174.700 0.038 0.000 1.105 58 T CA 0.771 62.874 62.100 0.005 0.000 1.116 58 T CB -0.447 68.429 68.868 0.012 0.000 0.878 58 T HN 0.157 nan 8.240 nan 0.000 0.509 59 Y N 1.043 121.362 120.300 0.033 0.000 2.561 59 Y HA 0.276 4.826 4.550 -0.001 0.000 0.291 59 Y C 0.970 176.940 175.900 0.116 0.000 1.141 59 Y CA -0.957 57.215 58.100 0.119 0.000 1.303 59 Y CB -0.178 38.280 38.460 -0.002 0.000 1.015 59 Y HN 0.333 nan 8.280 nan 0.000 0.547 60 c N 0.800 119.487 118.600 0.145 0.000 2.398 60 c HA 0.727 5.295 4.570 -0.002 0.000 0.364 60 c C 0.861 175.028 174.090 0.129 0.000 1.219 60 c CA -1.175 55.255 56.329 0.167 0.000 2.312 60 c CB 0.139 42.736 42.510 0.145 0.000 2.428 60 c HN 0.506 nan 8.230 nan 0.000 0.564 61 A N 1.553 124.472 122.820 0.166 0.000 2.406 61 A HA 0.519 4.837 4.320 -0.002 0.000 0.243 61 A C 0.702 178.346 177.584 0.099 0.000 1.082 61 A CA 0.165 52.295 52.037 0.155 0.000 0.786 61 A CB -0.022 19.027 19.000 0.082 0.000 1.029 61 A HN 1.084 nan 8.150 nan 0.000 0.495 62 T N 0.294 114.903 114.554 0.092 0.000 3.532 62 T HA 0.481 4.830 4.350 -0.002 0.000 0.241 62 T C -1.954 172.764 174.700 0.030 0.000 1.238 62 T CA -0.893 61.234 62.100 0.045 0.000 1.405 62 T CB -0.395 68.489 68.868 0.026 0.000 0.971 62 T HN 0.658 nan 8.240 nan 0.000 0.640 63 P HA 0.591 nan 4.420 nan 0.000 0.271 63 P C -0.046 177.257 177.300 0.005 0.000 1.233 63 P CA -0.478 62.627 63.100 0.009 0.000 0.789 63 P CB 0.655 32.358 31.700 0.004 0.000 0.951 64 A N 0.000 122.820 122.820 0.001 0.000 2.254 64 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 64 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 64 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486