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 3d5a_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 0.000 177.598 177.584 0.023 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 R N 0.612 121.125 120.500 0.022 0.000 2.070 3 R HA -0.151 4.189 4.340 0.000 0.000 0.227 3 R C 2.035 178.354 176.300 0.032 0.000 1.147 3 R CA 2.148 58.265 56.100 0.028 0.000 0.924 3 R CB -0.217 30.096 30.300 0.023 0.000 0.827 3 R HN 0.319 nan 8.270 nan 0.000 0.431 4 K N 0.585 120.999 120.400 0.024 0.000 2.001 4 K HA -0.123 4.197 4.320 0.000 0.000 0.214 4 K C 1.897 178.511 176.600 0.024 0.000 1.050 4 K CA 2.226 58.526 56.287 0.022 0.000 0.934 4 K CB -0.773 31.737 32.500 0.015 0.000 0.718 4 K HN 0.362 nan 8.250 nan 0.000 0.443 5 A N 0.430 123.263 122.820 0.023 0.000 2.024 5 A HA -0.143 4.177 4.320 0.000 0.000 0.220 5 A C 2.291 179.896 177.584 0.035 0.000 1.164 5 A CA 1.616 53.667 52.037 0.023 0.000 0.643 5 A CB -0.578 18.434 19.000 0.020 0.000 0.806 5 A HN 0.409 nan 8.150 nan 0.000 0.451 6 L N -0.431 120.821 121.223 0.049 0.000 2.162 6 L HA -0.059 4.281 4.340 0.000 0.000 0.205 6 L C 2.410 179.336 176.870 0.093 0.000 1.086 6 L CA 1.372 56.263 54.840 0.084 0.000 0.778 6 L CB -0.281 41.834 42.059 0.093 0.000 0.928 6 L HN 0.617 nan 8.230 nan 0.000 0.446 7 I N -2.315 118.294 120.570 0.065 0.000 2.567 7 I HA -0.209 3.961 4.170 0.000 0.000 0.257 7 I C 1.988 178.111 176.117 0.009 0.000 1.184 7 I CA 1.499 62.825 61.300 0.043 0.000 1.451 7 I CB -0.347 37.674 38.000 0.034 0.000 1.089 7 I HN 0.088 nan 8.210 nan 0.000 0.441 8 E N 1.167 121.374 120.200 0.012 0.000 2.190 8 E HA -0.070 4.280 4.350 0.000 0.000 0.191 8 E C 2.100 178.695 176.600 -0.009 0.000 0.978 8 E CA 0.703 57.102 56.400 -0.003 0.000 0.839 8 E CB -0.131 29.570 29.700 0.002 0.000 0.787 8 E HN 0.581 nan 8.360 nan 0.000 0.473 9 K N -0.222 120.184 120.400 0.011 0.000 2.283 9 K HA 0.002 4.322 4.320 0.000 0.000 0.202 9 K C 1.587 178.177 176.600 -0.016 0.000 1.048 9 K CA 1.031 57.326 56.287 0.014 0.000 0.948 9 K CB -0.005 32.526 32.500 0.051 0.000 0.742 9 K HN 0.120 nan 8.250 nan 0.000 0.458 10 A N 0.858 123.640 122.820 -0.064 0.000 2.169 10 A HA 0.008 4.328 4.320 0.000 0.000 0.212 10 A C 1.197 178.644 177.584 -0.228 0.000 1.153 10 A CA 0.637 52.509 52.037 -0.274 0.000 0.756 10 A CB 0.035 18.755 19.000 -0.468 0.000 0.813 10 A HN 0.263 nan 8.150 nan 0.000 0.471 11 K N -1.239 119.088 120.400 -0.120 0.000 2.373 11 K HA 0.211 4.531 4.320 0.000 0.000 0.202 11 K C 1.590 178.150 176.600 -0.065 0.000 1.025 11 K CA -0.113 56.119 56.287 -0.091 0.000 1.115 11 K CB 0.455 32.917 32.500 -0.063 0.000 0.858 11 K HN 0.217 nan 8.250 nan 0.000 0.525 12 R N 0.654 121.117 120.500 -0.061 0.000 2.074 12 R HA 0.044 4.384 4.340 0.000 0.000 0.218 12 R C -0.107 176.165 176.300 -0.047 0.000 1.137 12 R CA 1.104 57.178 56.100 -0.044 0.000 0.998 12 R CB 0.168 30.448 30.300 -0.033 0.000 0.895 12 R HN -0.013 nan 8.270 nan 0.000 0.442 13 T N 1.185 115.709 114.554 -0.050 0.000 3.580 13 T HA -0.102 4.248 4.350 0.000 0.000 0.402 13 T C -2.012 172.658 174.700 -0.051 0.000 0.765 13 T CA 0.476 62.550 62.100 -0.043 0.000 2.064 13 T CB -0.877 67.968 68.868 -0.038 0.000 1.724 13 T HN 0.381 nan 8.240 nan 0.000 0.719 14 P HA -0.005 nan 4.420 nan 0.000 0.208 14 P C 1.426 178.638 177.300 -0.146 0.000 1.203 14 P CA 0.889 63.936 63.100 -0.089 0.000 0.920 14 P CB 0.306 31.955 31.700 -0.085 0.000 0.769 15 K N -0.233 120.028 120.400 -0.233 0.000 3.054 15 K HA 0.139 4.459 4.320 0.000 0.000 0.348 15 K C 1.526 177.902 176.600 -0.374 0.000 1.024 15 K CA 0.091 56.080 56.287 -0.497 0.000 1.316 15 K CB -1.153 30.850 32.500 -0.829 0.000 1.328 15 K HN 0.020 nan 8.250 nan 0.000 0.534 16 F N 1.655 121.614 119.950 0.014 0.000 2.514 16 F HA 0.004 4.531 4.527 0.000 0.000 0.309 16 F C 1.911 177.721 175.800 0.016 0.000 1.279 16 F CA -0.061 57.947 58.000 0.014 0.000 1.304 16 F CB -0.166 38.843 39.000 0.015 0.000 1.223 16 F HN 0.389 nan 8.300 nan 0.000 0.563 17 K N -0.829 119.704 120.400 0.223 0.000 2.418 17 K HA 0.138 4.458 4.320 0.000 0.000 0.195 17 K C 0.224 176.896 176.600 0.120 0.000 1.035 17 K CA 0.714 57.074 56.287 0.121 0.000 1.003 17 K CB -0.274 32.279 32.500 0.087 0.000 0.793 17 K HN 0.364 nan 8.250 nan 0.000 0.494 18 V N 1.969 121.980 119.914 0.161 0.000 3.292 18 V HA 0.176 4.296 4.120 0.000 0.000 0.372 18 V C 0.838 177.026 176.094 0.158 0.000 1.249 18 V CA 0.121 62.501 62.300 0.133 0.000 1.378 18 V CB -1.222 30.663 31.823 0.104 0.000 1.245 18 V HN 0.364 nan 8.190 nan 0.000 0.467 19 R N 0.290 120.884 120.500 0.157 0.000 2.637 19 R HA 0.324 4.664 4.340 0.000 0.000 0.262 19 R C 1.402 177.802 176.300 0.167 0.000 0.959 19 R CA 0.518 56.733 56.100 0.192 0.000 1.061 19 R CB 0.524 30.913 30.300 0.148 0.000 1.610 19 R HN 0.340 nan 8.270 nan 0.000 0.548 20 A N 2.347 125.202 122.820 0.058 0.000 2.604 20 A HA 0.070 4.390 4.320 0.000 0.000 0.248 20 A C 0.243 177.768 177.584 -0.099 0.000 1.466 20 A CA -0.301 51.693 52.037 -0.072 0.000 1.222 20 A CB -1.344 17.631 19.000 -0.043 0.000 0.945 20 A HN 0.352 nan 8.150 nan 0.000 0.600 21 Y N -0.791 119.523 120.300 0.023 0.000 2.554 21 Y HA 0.271 4.821 4.550 -0.000 0.000 0.353 21 Y C 0.950 176.861 175.900 0.019 0.000 1.269 21 Y CA -0.224 57.888 58.100 0.020 0.000 1.494 21 Y CB -0.586 37.884 38.460 0.017 0.000 1.365 21 Y HN 0.289 nan 8.280 nan 0.000 0.664 22 T N 0.912 115.590 114.554 0.206 0.000 2.799 22 T HA 0.323 4.673 4.350 0.000 0.000 0.296 22 T C -0.366 174.429 174.700 0.159 0.000 0.947 22 T CA -0.778 61.390 62.100 0.112 0.000 1.141 22 T CB 0.544 69.481 68.868 0.114 0.000 0.891 22 T HN 0.823 nan 8.240 nan 0.000 0.533 23 R N 3.431 123.942 120.500 0.018 0.000 2.422 23 R HA 0.419 4.759 4.340 0.000 0.000 0.307 23 R C -0.186 176.141 176.300 0.045 0.000 1.004 23 R CA -0.800 55.331 56.100 0.050 0.000 0.882 23 R CB 0.106 30.366 30.300 -0.067 0.000 1.164 23 R HN 0.954 nan 8.270 nan 0.000 0.489 24 C N 3.863 123.209 119.300 0.077 0.000 2.641 24 C HA 0.085 4.545 4.460 0.000 0.000 0.412 24 C C 1.552 176.573 174.990 0.051 0.000 1.312 24 C CA -0.171 58.890 59.018 0.073 0.000 1.838 24 C CB -0.157 27.633 27.740 0.084 0.000 2.682 24 C HN 0.762 nan 8.230 nan 0.000 0.627 25 V N 6.254 126.197 119.914 0.048 0.000 2.492 25 V HA 0.005 4.125 4.120 0.000 0.000 0.241 25 V C 2.531 178.644 176.094 0.032 0.000 1.041 25 V CA 1.107 63.426 62.300 0.032 0.000 1.057 25 V CB -0.955 30.883 31.823 0.026 0.000 0.711 25 V HN 0.838 nan 8.190 nan 0.000 0.468 26 R N 0.900 121.424 120.500 0.040 0.000 2.433 26 R HA -0.206 4.134 4.340 0.000 0.000 0.183 26 R C 2.100 178.418 176.300 0.029 0.000 0.879 26 R CA 2.287 58.407 56.100 0.033 0.000 0.951 26 R CB -1.136 29.184 30.300 0.034 0.000 0.654 26 R HN 0.655 nan 8.270 nan 0.000 0.504 27 C N 0.186 119.504 119.300 0.031 0.000 2.454 27 C HA 0.410 4.870 4.460 0.000 0.000 0.321 27 C C 0.917 175.927 174.990 0.034 0.000 1.299 27 C CA -0.605 58.430 59.018 0.029 0.000 1.683 27 C CB -1.412 26.343 27.740 0.026 0.000 1.772 27 C HN 0.742 nan 8.230 nan 0.000 0.596 28 G N 1.642 110.466 108.800 0.039 0.000 2.222 28 G HA2 -0.249 3.711 3.960 0.000 0.000 0.234 28 G HA3 -0.249 3.711 3.960 0.000 0.000 0.234 28 G C -0.196 174.737 174.900 0.055 0.000 0.698 28 G CA 0.428 45.556 45.100 0.046 0.000 1.094 28 G HN 1.005 nan 8.290 nan 0.000 0.316 29 R N 1.646 122.185 120.500 0.065 0.000 2.787 29 R HA 0.743 5.083 4.340 0.000 0.000 0.271 29 R C 1.359 177.714 176.300 0.093 0.000 0.993 29 R CA -0.154 55.985 56.100 0.066 0.000 0.993 29 R CB 1.041 31.374 30.300 0.056 0.000 1.155 29 R HN 0.591 nan 8.270 nan 0.000 0.486 30 A N 3.374 126.243 122.820 0.081 0.000 1.943 30 A HA 0.078 4.398 4.320 0.000 0.000 0.213 30 A C 0.434 178.057 177.584 0.065 0.000 1.181 30 A CA 0.535 52.632 52.037 0.099 0.000 0.653 30 A CB -0.040 18.972 19.000 0.019 0.000 0.833 30 A HN 0.738 nan 8.150 nan 0.000 0.451 31 R N -2.749 117.768 120.500 0.028 0.000 2.923 31 R HA 0.671 5.011 4.340 0.000 0.000 0.252 31 R C -0.159 176.142 176.300 0.002 0.000 1.130 31 R CA -0.061 56.043 56.100 0.006 0.000 1.043 31 R CB 0.543 30.832 30.300 -0.018 0.000 1.205 31 R HN 0.053 nan 8.270 nan 0.000 0.495 32 S N -1.215 114.464 115.700 -0.036 0.000 3.698 32 S HA -0.103 4.367 4.470 0.000 0.000 0.338 32 S C -0.377 174.173 174.600 -0.082 0.000 1.089 32 S CA 0.735 58.887 58.200 -0.080 0.000 0.991 32 S CB -1.347 61.837 63.200 -0.026 0.000 0.909 32 S HN 0.421 nan 8.310 nan 0.000 0.485 33 V N 2.256 122.133 119.914 -0.062 0.000 2.333 33 V HA 0.334 4.454 4.120 0.000 0.000 0.274 33 V C 0.233 176.324 176.094 -0.006 0.000 1.028 33 V CA -0.576 61.737 62.300 0.022 0.000 0.851 33 V CB 0.203 32.070 31.823 0.074 0.000 1.000 33 V HN 0.431 nan 8.190 nan 0.000 0.456 34 Y N 4.451 124.823 120.300 0.119 0.000 2.425 34 Y HA 0.189 4.739 4.550 0.000 0.000 0.331 34 Y C 1.702 177.701 175.900 0.164 0.000 1.157 34 Y CA 0.014 58.211 58.100 0.162 0.000 1.372 34 Y CB 0.685 39.285 38.460 0.234 0.000 1.253 34 Y HN 0.521 nan 8.280 nan 0.000 0.536 35 R N 2.125 122.799 120.500 0.291 0.000 2.090 35 R HA -0.144 4.196 4.340 0.000 0.000 0.228 35 R C 1.820 178.248 176.300 0.213 0.000 1.110 35 R CA 1.282 57.502 56.100 0.201 0.000 0.973 35 R CB -0.293 30.098 30.300 0.152 0.000 0.869 35 R HN 0.748 nan 8.270 nan 0.000 0.440 36 F N 0.813 120.850 119.950 0.145 0.000 2.031 36 F HA -0.205 4.322 4.527 -0.000 0.000 0.295 36 F C 1.783 177.576 175.800 -0.012 0.000 1.133 36 F CA 1.579 59.601 58.000 0.038 0.000 1.188 36 F CB -0.304 38.707 39.000 0.019 0.000 0.974 36 F HN -0.175 nan 8.300 nan 0.000 0.473 37 F N 0.944 120.889 119.950 -0.008 0.000 2.407 37 F HA 0.146 4.673 4.527 0.000 0.000 0.299 37 F C 2.045 177.803 175.800 -0.070 0.000 1.097 37 F CA 1.213 59.127 58.000 -0.144 0.000 1.422 37 F CB -0.753 38.271 39.000 0.039 0.000 1.067 37 F HN 0.267 nan 8.300 nan 0.000 0.539 38 G N 1.121 110.033 108.800 0.187 0.000 2.203 38 G HA2 -0.302 3.658 3.960 0.000 0.000 0.263 38 G HA3 -0.302 3.658 3.960 0.000 0.000 0.263 38 G C -0.071 174.923 174.900 0.157 0.000 1.012 38 G CA 0.413 45.590 45.100 0.130 0.000 0.749 38 G HN 0.328 nan 8.290 nan 0.000 0.512 39 L N -0.558 120.806 121.223 0.234 0.000 2.370 39 L HA 0.615 4.955 4.340 0.000 0.000 0.266 39 L C 1.543 178.547 176.870 0.223 0.000 1.002 39 L CA -1.175 53.771 54.840 0.177 0.000 0.818 39 L CB 1.622 43.753 42.059 0.120 0.000 1.325 39 L HN 0.432 nan 8.230 nan 0.000 0.418 40 C N 0.472 119.865 119.300 0.156 0.000 2.705 40 C HA 0.227 4.687 4.460 0.000 0.000 0.348 40 C C 1.950 177.066 174.990 0.211 0.000 1.386 40 C CA -0.458 58.658 59.018 0.164 0.000 2.361 40 C CB 0.271 28.068 27.740 0.096 0.000 2.486 40 C HN 1.051 nan 8.230 nan 0.000 0.728 41 R N 0.696 121.328 120.500 0.221 0.000 2.189 41 R HA 0.014 4.354 4.340 0.000 0.000 0.218 41 R C 1.428 177.792 176.300 0.107 0.000 1.074 41 R CA 0.991 57.240 56.100 0.249 0.000 0.991 41 R CB -0.378 30.066 30.300 0.241 0.000 0.883 41 R HN 0.678 nan 8.270 nan 0.000 0.457 42 I N 2.165 122.780 120.570 0.076 0.000 2.272 42 I HA -0.187 3.983 4.170 0.000 0.000 0.235 42 I C 2.891 179.024 176.117 0.027 0.000 1.071 42 I CA 0.727 62.055 61.300 0.047 0.000 1.374 42 I CB -1.485 36.540 38.000 0.041 0.000 1.121 42 I HN 0.386 nan 8.210 nan 0.000 0.420 43 C N 1.218 120.533 119.300 0.024 0.000 2.403 43 C HA -0.155 4.305 4.460 0.000 0.000 0.282 43 C C 2.715 177.684 174.990 -0.035 0.000 1.297 43 C CA 0.130 59.152 59.018 0.007 0.000 1.785 43 C CB -1.877 25.873 27.740 0.017 0.000 1.963 43 C HN 0.562 nan 8.230 nan 0.000 0.507 44 L N 1.788 122.971 121.223 -0.066 0.000 1.970 44 L HA -0.116 4.224 4.340 0.000 0.000 0.212 44 L C 2.968 179.724 176.870 -0.189 0.000 1.071 44 L CA 2.469 57.186 54.840 -0.205 0.000 0.751 44 L CB -1.067 40.842 42.059 -0.249 0.000 0.889 44 L HN 0.396 nan 8.230 nan 0.000 0.432 45 R N -0.646 119.796 120.500 -0.098 0.000 2.092 45 R HA -0.155 4.185 4.340 0.000 0.000 0.231 45 R C 2.151 178.487 176.300 0.059 0.000 1.119 45 R CA 1.574 57.639 56.100 -0.057 0.000 0.970 45 R CB -0.202 30.117 30.300 0.032 0.000 0.864 45 R HN 0.585 nan 8.270 nan 0.000 0.440 46 E N 0.432 120.672 120.200 0.066 0.000 2.070 46 E HA -0.249 4.101 4.350 0.000 0.000 0.197 46 E C 2.027 178.661 176.600 0.057 0.000 1.004 46 E CA 1.780 58.228 56.400 0.080 0.000 0.805 46 E CB -0.189 29.532 29.700 0.035 0.000 0.744 46 E HN 0.376 nan 8.360 nan 0.000 0.451 47 L N 0.444 121.664 121.223 -0.005 0.000 2.109 47 L HA -0.095 4.245 4.340 0.000 0.000 0.207 47 L C 2.639 179.489 176.870 -0.034 0.000 1.086 47 L CA 0.716 55.545 54.840 -0.018 0.000 0.760 47 L CB -0.590 41.442 42.059 -0.045 0.000 0.910 47 L HN 0.123 nan 8.230 nan 0.000 0.437 48 A N -0.109 122.648 122.820 -0.104 0.000 1.859 48 A HA -0.279 4.041 4.320 0.000 0.000 0.217 48 A C 2.197 179.705 177.584 -0.126 0.000 1.198 48 A CA 1.892 53.833 52.037 -0.160 0.000 0.629 48 A CB -1.047 17.786 19.000 -0.278 0.000 0.830 48 A HN 0.437 nan 8.150 nan 0.000 0.446 49 H N -0.203 118.848 119.070 -0.031 0.000 2.352 49 H HA -0.087 4.469 4.556 0.000 0.000 0.299 49 H C 1.804 177.126 175.328 -0.010 0.000 1.097 49 H CA 1.685 57.722 56.048 -0.018 0.000 1.311 49 H CB -0.129 29.622 29.762 -0.018 0.000 1.377 49 H HN 0.344 nan 8.280 nan 0.000 0.504 50 K N -0.032 120.432 120.400 0.108 0.000 2.280 50 K HA -0.055 4.265 4.320 0.000 0.000 0.202 50 K C 1.293 177.917 176.600 0.040 0.000 1.047 50 K CA 0.806 57.130 56.287 0.061 0.000 0.942 50 K CB -0.208 32.318 32.500 0.044 0.000 0.739 50 K HN 0.577 nan 8.250 nan 0.000 0.457 51 G N 1.599 110.416 108.800 0.028 0.000 2.137 51 G HA2 -0.283 3.677 3.960 0.000 0.000 0.237 51 G HA3 -0.283 3.677 3.960 0.000 0.000 0.237 51 G C 0.307 175.226 174.900 0.031 0.000 1.002 51 G CA 0.323 45.437 45.100 0.024 0.000 0.702 51 G HN 0.440 nan 8.290 nan 0.000 0.515 52 Q N -0.599 119.220 119.800 0.032 0.000 2.247 52 Q HA 0.385 4.725 4.340 0.000 0.000 0.205 52 Q C 0.609 176.655 176.000 0.076 0.000 0.896 52 Q CA 0.224 56.054 55.803 0.044 0.000 0.950 52 Q CB 0.332 29.092 28.738 0.036 0.000 1.054 52 Q HN 0.590 nan 8.270 nan 0.000 0.482 53 L N 1.870 123.143 121.223 0.085 0.000 2.408 53 L HA 0.417 4.757 4.340 0.000 0.000 0.257 53 L C -2.443 174.527 176.870 0.166 0.000 1.053 53 L CA -2.099 52.847 54.840 0.178 0.000 0.922 53 L CB 0.757 42.898 42.059 0.136 0.000 1.261 53 L HN -0.197 nan 8.230 nan 0.000 0.458 54 P HA 0.024 nan 4.420 nan 0.000 0.260 54 P C 1.079 178.445 177.300 0.110 0.000 1.172 54 P CA 0.936 64.093 63.100 0.096 0.000 0.760 54 P CB 0.844 32.585 31.700 0.069 0.000 0.773 55 G N 1.934 110.781 108.800 0.078 0.000 2.245 55 G HA2 -0.260 3.700 3.960 0.000 0.000 0.264 55 G HA3 -0.260 3.700 3.960 0.000 0.000 0.264 55 G C 0.184 175.131 174.900 0.078 0.000 0.985 55 G CA 0.034 45.174 45.100 0.067 0.000 0.625 55 G HN 0.527 nan 8.290 nan 0.000 0.536 56 V N 2.597 122.580 119.914 0.116 0.000 2.313 56 V HA 0.441 4.561 4.120 0.000 0.000 0.252 56 V C 0.970 177.088 176.094 0.040 0.000 1.112 56 V CA 0.019 62.382 62.300 0.105 0.000 0.984 56 V CB 0.532 32.457 31.823 0.170 0.000 1.157 56 V HN 0.502 nan 8.190 nan 0.000 0.493 57 R N 2.900 123.418 120.500 0.030 0.000 2.596 57 R HA 0.387 4.727 4.340 0.000 0.000 0.267 57 R C 0.291 176.594 176.300 0.004 0.000 1.026 57 R CA -1.010 55.099 56.100 0.015 0.000 1.087 57 R CB 0.768 31.084 30.300 0.026 0.000 1.132 57 R HN 0.347 nan 8.270 nan 0.000 0.531 58 K N 1.849 122.245 120.400 -0.005 0.000 2.402 58 K HA 0.077 4.397 4.320 0.000 0.000 0.285 58 K C -0.996 175.621 176.600 0.027 0.000 1.054 58 K CA 0.220 56.499 56.287 -0.013 0.000 1.001 58 K CB 0.574 33.065 32.500 -0.015 0.000 0.946 58 K HN 0.664 nan 8.250 nan 0.000 0.473 59 A N 3.477 126.321 122.820 0.041 0.000 2.477 59 A HA 0.334 4.654 4.320 0.000 0.000 0.246 59 A C -0.482 177.134 177.584 0.053 0.000 1.078 59 A CA 0.099 52.212 52.037 0.127 0.000 0.770 59 A CB 0.284 19.398 19.000 0.190 0.000 1.011 59 A HN 0.656 nan 8.150 nan 0.000 0.494 60 S N 0.919 116.720 115.700 0.169 0.000 2.562 60 S HA 0.669 5.139 4.470 0.000 0.000 0.274 60 S C -1.052 173.715 174.600 0.278 0.000 1.160 60 S CA -0.290 57.945 58.200 0.058 0.000 0.933 60 S CB 0.919 64.144 63.200 0.043 0.000 1.100 60 S HN 1.511 nan 8.310 nan 0.000 0.468 61 W N 0.000 121.298 121.300 -0.003 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.343 57.345 -0.003 0.000 1.226 61 W CB 0.000 29.457 29.460 -0.004 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535