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 3kis_1_n DATA FIRST_RESID 2 DATA SEQUENCE ARKALIEKAK RTPKFKVRAY TRCVRCGRAR SVYRFFGLCR ICLRELAHKG DATA SEQUENCE QLPGVRKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.599 177.584 0.025 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 R N -0.138 120.377 120.500 0.026 0.000 2.412 3 R HA 0.173 4.513 4.340 -0.000 0.000 0.212 3 R C 1.477 177.799 176.300 0.035 0.000 0.878 3 R CA 1.008 57.126 56.100 0.030 0.000 1.022 3 R CB 0.159 30.473 30.300 0.024 0.000 1.265 3 R HN 0.359 nan 8.270 nan 0.000 0.620 4 K N 0.921 121.340 120.400 0.030 0.000 2.102 4 K HA 0.230 4.550 4.320 -0.000 0.000 0.206 4 K C 1.479 178.099 176.600 0.033 0.000 1.031 4 K CA 1.516 57.821 56.287 0.029 0.000 0.962 4 K CB -0.345 32.169 32.500 0.022 0.000 0.811 4 K HN 0.082 nan 8.250 nan 0.000 0.453 5 A N 0.791 123.629 122.820 0.031 0.000 2.292 5 A HA 0.007 4.327 4.320 -0.000 0.000 0.209 5 A C 1.595 179.208 177.584 0.048 0.000 1.209 5 A CA 0.969 53.025 52.037 0.033 0.000 0.746 5 A CB -0.713 18.304 19.000 0.028 0.000 0.764 5 A HN 0.366 nan 8.150 nan 0.000 0.492 6 L N -1.101 120.158 121.223 0.060 0.000 2.701 6 L HA 0.202 4.542 4.340 -0.000 0.000 0.238 6 L C 1.969 178.911 176.870 0.120 0.000 1.106 6 L CA 0.359 55.257 54.840 0.097 0.000 0.898 6 L CB 0.122 42.235 42.059 0.090 0.000 1.188 6 L HN 0.645 nan 8.230 nan 0.000 0.508 7 I N -4.304 116.313 120.570 0.078 0.000 3.462 7 I HA 0.081 4.251 4.170 -0.000 0.000 0.290 7 I C 1.957 178.091 176.117 0.029 0.000 1.236 7 I CA 0.419 61.759 61.300 0.067 0.000 1.418 7 I CB -0.009 38.023 38.000 0.054 0.000 1.102 7 I HN -0.004 nan 8.210 nan 0.000 0.441 8 E N 2.195 122.411 120.200 0.027 0.000 2.112 8 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 8 E C 1.901 178.499 176.600 -0.003 0.000 0.979 8 E CA 0.832 57.237 56.400 0.008 0.000 0.814 8 E CB -0.151 29.557 29.700 0.012 0.000 0.762 8 E HN 0.536 nan 8.360 nan 0.000 0.460 9 K N 0.766 121.175 120.400 0.015 0.000 2.362 9 K HA -0.000 4.320 4.320 -0.000 0.000 0.200 9 K C 1.751 178.318 176.600 -0.056 0.000 1.046 9 K CA 0.822 57.115 56.287 0.009 0.000 0.952 9 K CB 0.110 32.646 32.500 0.060 0.000 0.753 9 K HN 0.022 nan 8.250 nan 0.000 0.466 10 A N 1.038 123.800 122.820 -0.097 0.000 2.030 10 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 10 A C 1.710 179.176 177.584 -0.196 0.000 1.164 10 A CA 0.472 52.334 52.037 -0.293 0.000 0.697 10 A CB -0.039 18.789 19.000 -0.287 0.000 0.827 10 A HN 0.114 nan 8.150 nan 0.000 0.457 11 K N 0.696 121.036 120.400 -0.099 0.000 1.985 11 K HA -0.075 4.245 4.320 -0.000 0.000 0.210 11 K C 0.481 177.037 176.600 -0.073 0.000 1.047 11 K CA 0.798 57.043 56.287 -0.069 0.000 0.932 11 K CB -0.328 32.150 32.500 -0.037 0.000 0.716 11 K HN 0.450 nan 8.250 nan 0.000 0.439 12 R N 1.191 121.652 120.500 -0.065 0.000 2.491 12 R HA 0.070 4.409 4.340 -0.000 0.000 0.283 12 R C 0.341 176.594 176.300 -0.078 0.000 1.072 12 R CA 0.216 56.280 56.100 -0.060 0.000 1.048 12 R CB 0.327 30.600 30.300 -0.045 0.000 0.983 12 R HN 0.031 nan 8.270 nan 0.000 0.450 13 T N 3.233 117.744 114.554 -0.072 0.000 3.258 13 T HA 0.132 4.482 4.350 -0.000 0.000 0.259 13 T C -1.623 173.032 174.700 -0.076 0.000 0.963 13 T CA -0.972 61.083 62.100 -0.076 0.000 0.919 13 T CB -0.075 68.753 68.868 -0.065 0.000 1.110 13 T HN 0.549 nan 8.240 nan 0.000 0.550 14 P HA 0.124 nan 4.420 nan 0.000 0.278 14 P C -0.375 176.817 177.300 -0.180 0.000 1.270 14 P CA -0.306 62.723 63.100 -0.118 0.000 0.800 14 P CB 0.566 32.207 31.700 -0.098 0.000 1.142 15 K N -0.228 119.970 120.400 -0.337 0.000 4.105 15 K HA -0.205 4.115 4.320 -0.000 0.000 0.491 15 K C -0.470 175.708 176.600 -0.703 0.000 1.203 15 K CA 0.841 56.647 56.287 -0.802 0.000 0.971 15 K CB -1.298 30.742 32.500 -0.767 0.000 1.886 15 K HN 0.382 nan 8.250 nan 0.000 0.269 16 F N -0.495 119.458 119.950 0.006 0.000 2.018 16 F HA -0.273 4.254 4.527 -0.000 0.000 0.378 16 F C 1.360 177.165 175.800 0.008 0.000 1.141 16 F CA 1.042 59.047 58.000 0.009 0.000 1.229 16 F CB -0.645 38.363 39.000 0.014 0.000 1.948 16 F HN 0.654 nan 8.300 nan 0.000 0.731 17 K N 0.752 121.233 120.400 0.136 0.000 2.504 17 K HA 0.167 4.487 4.320 -0.000 0.000 0.195 17 K C 1.315 177.972 176.600 0.094 0.000 1.036 17 K CA 1.180 57.513 56.287 0.076 0.000 0.984 17 K CB -0.147 32.382 32.500 0.048 0.000 0.788 17 K HN 0.621 nan 8.250 nan 0.000 0.488 18 V N -0.366 119.633 119.914 0.141 0.000 2.270 18 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 18 V C 2.050 178.225 176.094 0.135 0.000 1.043 18 V CA 1.053 63.424 62.300 0.119 0.000 1.014 18 V CB -0.813 31.072 31.823 0.104 0.000 0.645 18 V HN 0.235 nan 8.190 nan 0.000 0.447 19 R N 1.835 122.438 120.500 0.172 0.000 2.293 19 R HA 0.159 4.499 4.340 -0.000 0.000 0.219 19 R C 1.494 177.894 176.300 0.168 0.000 1.091 19 R CA 0.871 57.094 56.100 0.206 0.000 1.004 19 R CB -0.683 29.744 30.300 0.212 0.000 0.865 19 R HN 0.598 nan 8.270 nan 0.000 0.469 20 A N 2.366 125.226 122.820 0.068 0.000 3.051 20 A HA 0.015 4.335 4.320 -0.000 0.000 0.275 20 A C -0.179 177.392 177.584 -0.022 0.000 1.900 20 A CA -0.296 51.714 52.037 -0.046 0.000 1.496 20 A CB -1.138 17.846 19.000 -0.026 0.000 1.013 20 A HN 0.328 nan 8.150 nan 0.000 0.611 21 Y N 0.167 120.484 120.300 0.028 0.000 2.300 21 Y HA 0.546 5.096 4.550 -0.000 0.000 0.328 21 Y C 0.976 176.890 175.900 0.023 0.000 1.270 21 Y CA -0.629 57.485 58.100 0.023 0.000 1.352 21 Y CB -0.270 38.202 38.460 0.021 0.000 1.286 21 Y HN 0.399 nan 8.280 nan 0.000 0.536 22 T N 0.088 114.757 114.554 0.192 0.000 2.667 22 T HA 0.460 4.810 4.350 -0.000 0.000 0.305 22 T C -0.354 174.458 174.700 0.186 0.000 1.022 22 T CA -0.519 61.652 62.100 0.118 0.000 0.995 22 T CB 0.754 69.688 68.868 0.110 0.000 1.026 22 T HN 0.938 nan 8.240 nan 0.000 0.527 23 R N -0.731 119.844 120.500 0.125 0.000 4.200 23 R HA 0.283 4.623 4.340 -0.000 0.000 0.288 23 R C -0.529 175.831 176.300 0.100 0.000 1.035 23 R CA -0.304 55.879 56.100 0.138 0.000 1.305 23 R CB -0.080 30.294 30.300 0.123 0.000 1.269 23 R HN 1.138 nan 8.270 nan 0.000 0.508 24 C N 3.291 122.655 119.300 0.107 0.000 2.740 24 C HA 0.051 4.511 4.460 -0.000 0.000 0.399 24 C C 1.736 176.775 174.990 0.083 0.000 1.257 24 C CA 0.325 59.405 59.018 0.103 0.000 1.844 24 C CB -0.093 27.706 27.740 0.099 0.000 2.682 24 C HN 0.657 nan 8.230 nan 0.000 0.661 25 V N 5.431 125.395 119.914 0.082 0.000 2.426 25 V HA -0.028 4.092 4.120 -0.000 0.000 0.242 25 V C 2.506 178.633 176.094 0.055 0.000 1.036 25 V CA 1.730 64.068 62.300 0.064 0.000 1.044 25 V CB -0.788 31.075 31.823 0.067 0.000 0.688 25 V HN 0.860 nan 8.190 nan 0.000 0.462 26 R N 0.505 121.040 120.500 0.058 0.000 2.078 26 R HA -0.051 4.289 4.340 -0.000 0.000 0.224 26 R C 1.266 177.591 176.300 0.042 0.000 1.149 26 R CA 1.574 57.702 56.100 0.046 0.000 0.916 26 R CB -0.529 29.798 30.300 0.045 0.000 0.821 26 R HN 0.632 nan 8.270 nan 0.000 0.434 27 C N -0.536 118.792 119.300 0.046 0.000 2.365 27 C HA 0.608 5.068 4.460 -0.000 0.000 0.351 27 C C 1.673 176.695 174.990 0.053 0.000 1.240 27 C CA -1.088 57.956 59.018 0.043 0.000 2.062 27 C CB 0.791 28.555 27.740 0.039 0.000 2.387 27 C HN 0.634 nan 8.230 nan 0.000 0.537 28 G N 1.457 110.287 108.800 0.051 0.000 2.780 28 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.205 28 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.205 28 G C 0.825 175.769 174.900 0.073 0.000 1.158 28 G CA -0.115 45.023 45.100 0.064 0.000 0.812 28 G HN 0.904 nan 8.290 nan 0.000 0.521 29 R N 0.577 121.116 120.500 0.064 0.000 2.955 29 R HA 0.069 4.409 4.340 -0.000 0.000 0.334 29 R C 1.505 177.851 176.300 0.077 0.000 0.778 29 R CA 0.530 56.667 56.100 0.063 0.000 1.110 29 R CB -0.037 30.302 30.300 0.065 0.000 0.889 29 R HN 0.127 nan 8.270 nan 0.000 0.396 30 A N 5.414 128.273 122.820 0.065 0.000 1.975 30 A HA 0.074 4.394 4.320 -0.000 0.000 0.215 30 A C 0.592 178.201 177.584 0.043 0.000 1.170 30 A CA 0.706 52.786 52.037 0.072 0.000 0.656 30 A CB 0.098 19.109 19.000 0.018 0.000 0.821 30 A HN 0.613 nan 8.150 nan 0.000 0.449 31 R N -0.491 120.023 120.500 0.023 0.000 2.486 31 R HA 0.421 4.761 4.340 -0.000 0.000 0.286 31 R C -0.213 176.097 176.300 0.017 0.000 0.999 31 R CA 0.142 56.247 56.100 0.008 0.000 0.993 31 R CB 0.887 31.185 30.300 -0.003 0.000 1.084 31 R HN 0.268 nan 8.270 nan 0.000 0.487 32 S N 0.532 116.223 115.700 -0.016 0.000 3.578 32 S HA -0.120 4.350 4.470 -0.000 0.000 0.449 32 S C -0.614 173.983 174.600 -0.006 0.000 0.853 32 S CA 0.215 58.387 58.200 -0.047 0.000 1.348 32 S CB -0.794 62.420 63.200 0.022 0.000 0.907 32 S HN 0.462 nan 8.310 nan 0.000 0.627 33 V N 2.408 122.288 119.914 -0.057 0.000 2.487 33 V HA 0.679 4.799 4.120 -0.000 0.000 0.298 33 V C -0.463 175.633 176.094 0.004 0.000 1.028 33 V CA -1.031 61.312 62.300 0.072 0.000 0.860 33 V CB 1.114 32.998 31.823 0.103 0.000 0.991 33 V HN 0.391 nan 8.190 nan 0.000 0.427 34 Y N 4.898 125.277 120.300 0.131 0.000 2.477 34 Y HA 0.420 4.970 4.550 -0.000 0.000 0.349 34 Y C 1.876 177.910 175.900 0.224 0.000 0.977 34 Y CA -0.964 57.243 58.100 0.178 0.000 1.214 34 Y CB 0.985 39.575 38.460 0.217 0.000 1.124 34 Y HN 0.796 nan 8.280 nan 0.000 0.521 35 R N 1.132 121.790 120.500 0.263 0.000 2.140 35 R HA -0.319 4.021 4.340 -0.000 0.000 0.250 35 R C 1.637 178.084 176.300 0.246 0.000 1.150 35 R CA 2.151 58.373 56.100 0.204 0.000 0.966 35 R CB -1.022 29.357 30.300 0.132 0.000 0.869 35 R HN 0.569 nan 8.270 nan 0.000 0.445 36 F N 1.552 121.582 119.950 0.133 0.000 2.027 36 F HA -0.200 4.327 4.527 -0.000 0.000 0.297 36 F C 1.789 177.567 175.800 -0.037 0.000 1.129 36 F CA 1.491 59.507 58.000 0.027 0.000 1.195 36 F CB -0.510 38.511 39.000 0.034 0.000 0.960 36 F HN -0.056 nan 8.300 nan 0.000 0.485 37 F N 0.501 120.812 119.950 0.602 0.000 2.780 37 F HA 0.234 4.761 4.527 -0.000 0.000 0.299 37 F C 1.960 177.878 175.800 0.196 0.000 1.146 37 F CA 0.786 59.010 58.000 0.373 0.000 1.428 37 F CB -0.636 38.512 39.000 0.246 0.000 1.115 37 F HN 0.220 nan 8.300 nan 0.000 0.583 38 G N 1.361 110.366 108.800 0.341 0.000 2.258 38 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.274 38 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.274 38 G C 0.020 175.051 174.900 0.220 0.000 1.021 38 G CA 0.615 45.846 45.100 0.219 0.000 0.798 38 G HN 0.350 nan 8.290 nan 0.000 0.507 39 L N -1.774 119.619 121.223 0.283 0.000 2.251 39 L HA 0.728 5.068 4.340 -0.000 0.000 0.244 39 L C 1.249 178.271 176.870 0.254 0.000 1.095 39 L CA -0.937 54.031 54.840 0.214 0.000 0.910 39 L CB 1.527 43.680 42.059 0.157 0.000 1.516 39 L HN 0.440 nan 8.230 nan 0.000 0.429 40 C N -1.222 118.185 119.300 0.180 0.000 2.380 40 C HA 0.482 4.942 4.460 -0.000 0.000 0.393 40 C C 1.750 176.848 174.990 0.180 0.000 1.284 40 C CA -0.565 58.575 59.018 0.203 0.000 2.033 40 C CB 1.284 29.097 27.740 0.122 0.000 2.165 40 C HN 0.952 nan 8.230 nan 0.000 0.540 41 R N 0.610 121.243 120.500 0.222 0.000 2.092 41 R HA -0.034 4.306 4.340 -0.000 0.000 0.231 41 R C 1.502 177.819 176.300 0.028 0.000 1.119 41 R CA 1.778 57.964 56.100 0.144 0.000 0.970 41 R CB -0.417 29.991 30.300 0.181 0.000 0.864 41 R HN 0.667 nan 8.270 nan 0.000 0.440 42 I N 1.210 121.803 120.570 0.038 0.000 2.206 42 I HA -0.172 3.998 4.170 -0.000 0.000 0.239 42 I C 2.544 178.661 176.117 -0.001 0.000 1.078 42 I CA 0.447 61.755 61.300 0.013 0.000 1.367 42 I CB -1.430 36.580 38.000 0.017 0.000 1.078 42 I HN 0.281 nan 8.210 nan 0.000 0.413 43 C N 1.275 120.582 119.300 0.010 0.000 2.359 43 C HA -0.230 4.230 4.460 -0.000 0.000 0.277 43 C C 2.901 177.874 174.990 -0.029 0.000 1.192 43 C CA 1.342 60.363 59.018 0.005 0.000 1.759 43 C CB -1.468 26.288 27.740 0.027 0.000 2.038 43 C HN 0.624 nan 8.230 nan 0.000 0.448 44 L N 1.959 123.138 121.223 -0.074 0.000 2.021 44 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 44 L C 2.499 179.267 176.870 -0.169 0.000 1.074 44 L CA 2.373 57.090 54.840 -0.203 0.000 0.760 44 L CB -1.163 40.669 42.059 -0.378 0.000 0.889 44 L HN 0.334 nan 8.230 nan 0.000 0.433 45 R N -0.568 119.877 120.500 -0.092 0.000 2.096 45 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 45 R C 2.225 178.600 176.300 0.125 0.000 1.127 45 R CA 1.691 57.798 56.100 0.012 0.000 0.968 45 R CB -0.175 30.148 30.300 0.037 0.000 0.861 45 R HN 0.648 nan 8.270 nan 0.000 0.440 46 E N 0.269 120.492 120.200 0.038 0.000 2.051 46 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 46 E C 2.095 178.732 176.600 0.063 0.000 0.991 46 E CA 1.417 57.838 56.400 0.035 0.000 0.799 46 E CB -0.103 29.596 29.700 -0.001 0.000 0.748 46 E HN 0.342 nan 8.360 nan 0.000 0.449 47 L N 0.781 122.016 121.223 0.020 0.000 1.976 47 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 47 L C 2.691 179.568 176.870 0.011 0.000 1.071 47 L CA 1.055 55.905 54.840 0.016 0.000 0.746 47 L CB -0.680 41.379 42.059 0.000 0.000 0.890 47 L HN 0.124 nan 8.230 nan 0.000 0.432 48 A N -1.045 121.747 122.820 -0.047 0.000 2.104 48 A HA -0.274 4.046 4.320 -0.000 0.000 0.223 48 A C 2.102 179.625 177.584 -0.102 0.000 1.164 48 A CA 1.784 53.763 52.037 -0.097 0.000 0.659 48 A CB -0.883 18.006 19.000 -0.185 0.000 0.808 48 A HN 0.505 nan 8.150 nan 0.000 0.465 49 H N -1.037 118.006 119.070 -0.044 0.000 2.448 49 H HA 0.072 4.628 4.556 -0.000 0.000 0.292 49 H C 1.816 177.135 175.328 -0.015 0.000 1.035 49 H CA 1.339 57.370 56.048 -0.028 0.000 1.349 49 H CB 0.128 29.873 29.762 -0.029 0.000 1.425 49 H HN 0.548 nan 8.280 nan 0.000 0.539 50 K N -0.432 120.028 120.400 0.100 0.000 2.167 50 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 50 K C 1.368 177.989 176.600 0.035 0.000 1.052 50 K CA 0.824 57.146 56.287 0.058 0.000 0.956 50 K CB 0.576 33.103 32.500 0.046 0.000 0.735 50 K HN 0.397 nan 8.250 nan 0.000 0.451 51 G N 0.687 109.502 108.800 0.025 0.000 2.352 51 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.204 51 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.204 51 G C 0.510 175.429 174.900 0.031 0.000 1.004 51 G CA -0.095 45.016 45.100 0.019 0.000 0.648 51 G HN 0.273 nan 8.290 nan 0.000 0.491 52 Q N 0.186 120.008 119.800 0.038 0.000 2.658 52 Q HA 0.171 4.511 4.340 -0.000 0.000 0.219 52 Q C 0.322 176.370 176.000 0.079 0.000 0.966 52 Q CA 0.519 56.353 55.803 0.051 0.000 0.988 52 Q CB -0.184 28.583 28.738 0.048 0.000 0.999 52 Q HN 0.529 nan 8.270 nan 0.000 0.591 53 L N 1.350 122.623 121.223 0.084 0.000 2.353 53 L HA 0.381 4.721 4.340 -0.000 0.000 0.270 53 L C -2.351 174.603 176.870 0.139 0.000 1.003 53 L CA -2.254 52.680 54.840 0.156 0.000 0.862 53 L CB 1.405 43.547 42.059 0.138 0.000 1.221 53 L HN -0.168 nan 8.230 nan 0.000 0.430 54 P HA 0.037 nan 4.420 nan 0.000 0.264 54 P C 0.950 178.312 177.300 0.105 0.000 1.183 54 P CA 0.897 64.053 63.100 0.094 0.000 0.763 54 P CB 0.908 32.654 31.700 0.075 0.000 0.807 55 G N 1.845 110.686 108.800 0.068 0.000 2.674 55 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.236 55 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.236 55 G C 0.254 175.187 174.900 0.055 0.000 1.178 55 G CA 0.237 45.372 45.100 0.059 0.000 0.721 55 G HN 0.577 nan 8.290 nan 0.000 0.515 56 V N 2.808 122.776 119.914 0.089 0.000 2.506 56 V HA 0.339 4.459 4.120 -0.000 0.000 0.296 56 V C 0.925 177.018 176.094 -0.002 0.000 1.004 56 V CA 1.493 63.825 62.300 0.053 0.000 1.150 56 V CB 0.548 32.413 31.823 0.070 0.000 0.911 56 V HN 0.732 nan 8.190 nan 0.000 0.476 57 R N 4.119 124.607 120.500 -0.020 0.000 2.905 57 R HA 0.429 4.768 4.340 -0.000 0.000 0.260 57 R C -0.352 175.918 176.300 -0.050 0.000 1.086 57 R CA -1.168 54.913 56.100 -0.033 0.000 0.978 57 R CB 1.142 31.436 30.300 -0.010 0.000 1.215 57 R HN 0.411 nan 8.270 nan 0.000 0.480 58 K N 1.887 122.254 120.400 -0.056 0.000 2.294 58 K HA 0.181 4.501 4.320 -0.000 0.000 0.288 58 K C -0.667 175.938 176.600 0.008 0.000 1.072 58 K CA 0.144 56.397 56.287 -0.055 0.000 0.960 58 K CB 0.333 32.793 32.500 -0.067 0.000 1.043 58 K HN 0.652 nan 8.250 nan 0.000 0.455 59 A N 2.527 125.376 122.820 0.048 0.000 2.429 59 A HA 0.262 4.582 4.320 -0.000 0.000 0.242 59 A C 0.054 177.742 177.584 0.174 0.000 1.088 59 A CA 0.148 52.278 52.037 0.155 0.000 0.784 59 A CB 0.336 19.496 19.000 0.267 0.000 1.038 59 A HN 0.654 nan 8.150 nan 0.000 0.501 60 S N -0.034 115.849 115.700 0.305 0.000 2.551 60 S HA 0.464 4.934 4.470 -0.000 0.000 0.325 60 S C -1.185 173.610 174.600 0.326 0.000 0.963 60 S CA 0.070 58.379 58.200 0.182 0.000 0.876 60 S CB -0.494 62.748 63.200 0.070 0.000 1.132 60 S HN 1.809 nan 8.310 nan 0.000 0.458 61 W N 0.000 121.294 121.300 -0.010 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.341 57.345 -0.007 0.000 1.226 61 W CB 0.000 29.456 29.460 -0.007 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535