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 2uxd_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 0.000 177.607 177.584 0.038 0.000 1.274 2 A CA 0.000 52.063 52.037 0.043 0.000 0.836 2 A CB 0.000 19.022 19.000 0.037 0.000 0.831 3 R N 0.901 121.425 120.500 0.039 0.000 2.484 3 R HA 0.239 4.579 4.340 0.000 0.000 0.293 3 R C 1.188 177.510 176.300 0.037 0.000 1.023 3 R CA 0.344 56.464 56.100 0.034 0.000 1.037 3 R CB 0.253 30.572 30.300 0.032 0.000 0.951 3 R HN 0.541 nan 8.270 nan 0.000 0.418 4 K N 2.866 123.284 120.400 0.029 0.000 2.107 4 K HA -0.320 4.000 4.320 0.000 0.000 0.211 4 K C 1.648 178.267 176.600 0.031 0.000 1.049 4 K CA 2.104 58.407 56.287 0.027 0.000 0.927 4 K CB -0.119 32.393 32.500 0.020 0.000 0.714 4 K HN 0.709 nan 8.250 nan 0.000 0.452 5 A N 0.816 123.655 122.820 0.032 0.000 1.986 5 A HA -0.165 4.155 4.320 0.000 0.000 0.220 5 A C 1.864 179.480 177.584 0.054 0.000 1.171 5 A CA 1.417 53.477 52.037 0.037 0.000 0.640 5 A CB -0.463 18.557 19.000 0.035 0.000 0.811 5 A HN 0.381 nan 8.150 nan 0.000 0.451 6 L N -0.321 120.944 121.223 0.070 0.000 2.627 6 L HA 0.198 4.538 4.340 0.000 0.000 0.232 6 L C 0.542 177.478 176.870 0.109 0.000 1.150 6 L CA 0.041 54.951 54.840 0.117 0.000 0.917 6 L CB -0.034 42.103 42.059 0.131 0.000 1.104 6 L HN 0.379 nan 8.230 nan 0.000 0.445 7 I N -0.171 120.431 120.570 0.053 0.000 3.856 7 I HA -0.010 4.160 4.170 0.000 0.000 0.333 7 I C 1.770 177.879 176.117 -0.013 0.000 1.525 7 I CA 0.059 61.369 61.300 0.017 0.000 1.173 7 I CB 0.072 38.082 38.000 0.016 0.000 1.175 7 I HN 0.197 nan 8.210 nan 0.000 0.424 8 E N 2.336 122.534 120.200 -0.004 0.000 2.435 8 E HA -0.173 4.177 4.350 0.000 0.000 0.195 8 E C 1.718 178.280 176.600 -0.064 0.000 1.029 8 E CA 0.538 56.929 56.400 -0.016 0.000 0.865 8 E CB -0.044 29.665 29.700 0.015 0.000 0.833 8 E HN 0.280 nan 8.360 nan 0.000 0.510 9 K N 1.655 121.965 120.400 -0.150 0.000 2.173 9 K HA -0.134 4.186 4.320 0.000 0.000 0.207 9 K C 1.653 178.162 176.600 -0.152 0.000 1.046 9 K CA 1.362 57.488 56.287 -0.268 0.000 0.929 9 K CB -0.591 31.578 32.500 -0.551 0.000 0.720 9 K HN 0.171 nan 8.250 nan 0.000 0.453 10 A N 1.321 124.079 122.820 -0.104 0.000 2.234 10 A HA -0.143 4.177 4.320 0.000 0.000 0.216 10 A C 1.843 179.398 177.584 -0.050 0.000 1.167 10 A CA 1.327 53.324 52.037 -0.066 0.000 0.698 10 A CB -0.420 18.553 19.000 -0.045 0.000 0.779 10 A HN 0.426 nan 8.150 nan 0.000 0.475 11 K N -1.484 118.886 120.400 -0.050 0.000 2.286 11 K HA -0.162 4.158 4.320 0.000 0.000 0.203 11 K C 1.053 177.633 176.600 -0.033 0.000 1.045 11 K CA 0.645 56.912 56.287 -0.034 0.000 0.935 11 K CB -0.088 32.395 32.500 -0.028 0.000 0.737 11 K HN 0.265 nan 8.250 nan 0.000 0.460 12 R N 0.446 120.922 120.500 -0.041 0.000 3.989 12 R HA -0.148 4.192 4.340 0.000 0.000 0.335 12 R C -1.063 175.222 176.300 -0.024 0.000 1.223 12 R CA 1.386 57.467 56.100 -0.032 0.000 0.962 12 R CB -2.370 27.914 30.300 -0.027 0.000 1.393 12 R HN 0.250 nan 8.270 nan 0.000 0.554 13 T N -0.352 114.187 114.554 -0.025 0.000 3.505 13 T HA 0.178 4.528 4.350 0.000 0.000 0.308 13 T C -1.572 173.113 174.700 -0.025 0.000 0.767 13 T CA -0.417 61.669 62.100 -0.024 0.000 1.194 13 T CB 2.083 70.934 68.868 -0.029 0.000 0.997 13 T HN -0.015 nan 8.240 nan 0.000 0.504 14 P HA 0.181 nan 4.420 nan 0.000 0.211 14 P C 0.730 178.006 177.300 -0.039 0.000 1.188 14 P CA 1.005 64.109 63.100 0.008 0.000 0.904 14 P CB 0.835 32.575 31.700 0.065 0.000 0.765 15 K N -4.100 116.245 120.400 -0.092 0.000 1.539 15 K HA 0.173 4.493 4.320 0.000 0.000 0.108 15 K C -0.935 175.246 176.600 -0.698 0.000 2.195 15 K CA -0.134 55.941 56.287 -0.353 0.000 0.971 15 K CB 0.398 32.697 32.500 -0.336 0.000 2.360 15 K HN 0.060 nan 8.250 nan 0.000 0.344 16 F N 0.235 120.199 119.950 0.023 0.000 2.678 16 F HA 0.239 4.766 4.527 -0.000 0.000 0.308 16 F C 0.757 176.571 175.800 0.023 0.000 1.118 16 F CA -1.145 56.868 58.000 0.021 0.000 0.959 16 F CB 1.501 40.516 39.000 0.025 0.000 1.305 16 F HN -0.280 nan 8.300 nan 0.000 0.443 17 K N 1.296 121.840 120.400 0.239 0.000 1.987 17 K HA -0.099 4.221 4.320 0.000 0.000 0.216 17 K C 0.266 176.941 176.600 0.126 0.000 1.051 17 K CA 2.067 58.434 56.287 0.133 0.000 0.942 17 K CB -0.455 32.105 32.500 0.099 0.000 0.722 17 K HN 0.407 nan 8.250 nan 0.000 0.444 18 V N -0.217 119.769 119.914 0.120 0.000 2.370 18 V HA 0.453 4.573 4.120 0.000 0.000 0.257 18 V C 0.111 176.279 176.094 0.124 0.000 1.064 18 V CA -0.139 62.216 62.300 0.091 0.000 0.975 18 V CB 0.421 32.267 31.823 0.039 0.000 1.067 18 V HN 0.481 nan 8.190 nan 0.000 0.485 19 R N 2.565 123.157 120.500 0.153 0.000 2.475 19 R HA 0.150 4.490 4.340 0.000 0.000 0.050 19 R C 0.765 177.221 176.300 0.259 0.000 0.505 19 R CA 0.438 56.666 56.100 0.213 0.000 0.784 19 R CB -0.489 29.956 30.300 0.242 0.000 0.896 19 R HN 0.762 nan 8.270 nan 0.000 0.567 20 A N 1.537 124.453 122.820 0.160 0.000 2.840 20 A HA 0.165 4.485 4.320 0.000 0.000 0.269 20 A C 0.134 177.738 177.584 0.034 0.000 1.439 20 A CA -0.323 51.746 52.037 0.053 0.000 1.083 20 A CB -0.981 18.032 19.000 0.022 0.000 1.019 20 A HN 0.326 nan 8.150 nan 0.000 0.607 21 Y N 0.165 120.487 120.300 0.036 0.000 2.916 21 Y HA 0.241 4.791 4.550 -0.000 0.000 0.344 21 Y C 0.716 176.638 175.900 0.036 0.000 1.282 21 Y CA -0.278 57.843 58.100 0.034 0.000 1.604 21 Y CB -1.264 37.215 38.460 0.032 0.000 1.207 21 Y HN 0.316 nan 8.280 nan 0.000 0.561 22 T N 3.685 118.287 114.554 0.079 0.000 2.869 22 T HA 0.623 4.973 4.350 0.000 0.000 0.295 22 T C -0.063 174.677 174.700 0.067 0.000 0.987 22 T CA -0.993 61.121 62.100 0.022 0.000 1.109 22 T CB 1.115 70.013 68.868 0.050 0.000 0.932 22 T HN 0.825 nan 8.240 nan 0.000 0.518 23 R N 1.050 121.567 120.500 0.027 0.000 2.875 23 R HA 0.603 4.943 4.340 0.000 0.000 0.251 23 R C -0.135 176.198 176.300 0.055 0.000 1.123 23 R CA -0.934 55.202 56.100 0.060 0.000 1.064 23 R CB 1.268 31.596 30.300 0.046 0.000 1.205 23 R HN 0.808 nan 8.270 nan 0.000 0.503 24 C N 0.843 120.178 119.300 0.058 0.000 2.644 24 C HA 0.102 4.562 4.460 0.000 0.000 0.417 24 C C 1.934 176.948 174.990 0.040 0.000 1.304 24 C CA -0.195 58.855 59.018 0.054 0.000 2.035 24 C CB 0.454 28.220 27.740 0.044 0.000 2.673 24 C HN 0.680 nan 8.230 nan 0.000 0.602 25 V N 5.610 125.550 119.914 0.042 0.000 2.992 25 V HA 0.135 4.255 4.120 0.000 0.000 0.250 25 V C 2.241 178.352 176.094 0.029 0.000 1.090 25 V CA 1.311 63.629 62.300 0.030 0.000 1.101 25 V CB -0.670 31.171 31.823 0.031 0.000 0.743 25 V HN 0.909 nan 8.190 nan 0.000 0.468 26 R N -1.028 119.493 120.500 0.035 0.000 2.317 26 R HA 0.101 4.441 4.340 0.000 0.000 0.208 26 R C 1.187 177.502 176.300 0.025 0.000 0.914 26 R CA 0.945 57.064 56.100 0.030 0.000 1.060 26 R CB 0.154 30.476 30.300 0.036 0.000 1.015 26 R HN 0.755 nan 8.270 nan 0.000 0.498 27 C N -4.349 114.966 119.300 0.025 0.000 3.292 27 C HA 0.533 4.993 4.460 0.000 0.000 0.171 27 C C 0.867 175.872 174.990 0.026 0.000 2.630 27 C CA 0.651 59.683 59.018 0.023 0.000 0.971 27 C CB 0.929 28.682 27.740 0.021 0.000 1.277 27 C HN 0.326 nan 8.230 nan 0.000 0.698 28 G N 2.117 110.936 108.800 0.032 0.000 2.500 28 G HA2 0.144 4.104 3.960 0.000 0.000 0.227 28 G HA3 0.144 4.104 3.960 0.000 0.000 0.227 28 G C -0.149 174.780 174.900 0.049 0.000 1.157 28 G CA -0.031 45.092 45.100 0.038 0.000 0.945 28 G HN 0.763 nan 8.290 nan 0.000 0.518 29 R N -0.124 120.407 120.500 0.052 0.000 2.615 29 R HA 0.784 5.124 4.340 0.000 0.000 0.178 29 R C 1.080 177.431 176.300 0.086 0.000 0.958 29 R CA 0.184 56.319 56.100 0.059 0.000 1.275 29 R CB 0.285 30.615 30.300 0.051 0.000 1.207 29 R HN 1.002 nan 8.270 nan 0.000 0.535 30 A N -0.085 122.790 122.820 0.092 0.000 2.319 30 A HA 0.131 4.451 4.320 0.000 0.000 0.223 30 A C 0.395 178.038 177.584 0.099 0.000 2.870 30 A CA -0.307 51.807 52.037 0.128 0.000 1.703 30 A CB -0.130 18.966 19.000 0.160 0.000 0.223 30 A HN 0.605 nan 8.150 nan 0.000 0.656 31 R N 0.134 120.683 120.500 0.082 0.000 2.494 31 R HA 0.190 4.530 4.340 0.000 0.000 0.400 31 R C 0.519 176.864 176.300 0.075 0.000 0.856 31 R CA 1.019 57.159 56.100 0.067 0.000 1.112 31 R CB 0.435 30.763 30.300 0.046 0.000 1.697 31 R HN 0.782 nan 8.270 nan 0.000 0.544 32 S N -1.681 114.078 115.700 0.098 0.000 2.857 32 S HA 0.027 4.497 4.470 0.000 0.000 0.238 32 S C 0.085 174.811 174.600 0.211 0.000 0.875 32 S CA -0.091 58.189 58.200 0.134 0.000 1.368 32 S CB -0.373 62.888 63.200 0.102 0.000 1.238 32 S HN 0.051 nan 8.310 nan 0.000 0.635 33 V N 1.542 121.563 119.914 0.177 0.000 2.557 33 V HA 0.427 4.547 4.120 0.000 0.000 0.301 33 V C 0.392 176.680 176.094 0.324 0.000 1.026 33 V CA -0.135 62.290 62.300 0.208 0.000 1.137 33 V CB -1.092 30.818 31.823 0.146 0.000 0.917 33 V HN 0.334 nan 8.190 nan 0.000 0.484 34 Y N 4.061 124.402 120.300 0.069 0.000 2.378 34 Y HA 0.536 5.086 4.550 0.000 0.000 0.351 34 Y C 1.558 177.540 175.900 0.136 0.000 1.351 34 Y CA -1.057 57.100 58.100 0.095 0.000 1.616 34 Y CB 0.739 39.255 38.460 0.093 0.000 1.622 34 Y HN 0.605 nan 8.280 nan 0.000 0.568 35 R N -1.121 119.571 120.500 0.319 0.000 2.196 35 R HA 0.041 4.381 4.340 0.000 0.000 0.186 35 R C 1.796 178.284 176.300 0.314 0.000 1.163 35 R CA 0.118 56.360 56.100 0.237 0.000 1.146 35 R CB -0.601 29.785 30.300 0.142 0.000 1.113 35 R HN 0.511 nan 8.270 nan 0.000 0.513 36 F N 0.658 120.740 119.950 0.220 0.000 2.380 36 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 36 F C 0.676 176.562 175.800 0.144 0.000 1.064 36 F CA 1.414 59.528 58.000 0.190 0.000 1.432 36 F CB 0.171 39.336 39.000 0.275 0.000 1.089 36 F HN -0.001 nan 8.300 nan 0.000 0.562 37 F N -1.204 118.950 119.950 0.340 0.000 2.831 37 F HA 0.324 4.851 4.527 0.000 0.000 0.334 37 F C 1.839 177.713 175.800 0.124 0.000 1.071 37 F CA 0.323 58.457 58.000 0.223 0.000 1.172 37 F CB -0.109 39.014 39.000 0.205 0.000 1.054 37 F HN -0.138 nan 8.300 nan 0.000 0.572 38 G N 1.653 110.629 108.800 0.293 0.000 2.225 38 G HA2 -0.321 3.639 3.960 0.000 0.000 0.272 38 G HA3 -0.321 3.639 3.960 0.000 0.000 0.272 38 G C 0.577 175.578 174.900 0.170 0.000 0.996 38 G CA 1.093 46.299 45.100 0.178 0.000 0.710 38 G HN 0.348 nan 8.290 nan 0.000 0.522 39 L N -1.288 120.068 121.223 0.221 0.000 2.812 39 L HA 0.746 5.086 4.340 0.000 0.000 0.172 39 L C 1.673 178.586 176.870 0.072 0.000 1.892 39 L CA -0.250 54.665 54.840 0.126 0.000 2.525 39 L CB 0.493 42.620 42.059 0.112 0.000 2.930 39 L HN 0.619 nan 8.230 nan 0.000 0.625 40 C N -1.916 117.361 119.300 -0.040 0.000 3.336 40 C HA 0.454 4.914 4.460 0.000 0.000 0.352 40 C C 1.173 176.002 174.990 -0.268 0.000 1.567 40 C CA -0.731 58.246 59.018 -0.067 0.000 1.328 40 C CB 1.396 29.126 27.740 -0.017 0.000 1.922 40 C HN 0.841 nan 8.230 nan 0.000 0.439 41 R N 0.512 120.886 120.500 -0.209 0.000 2.200 41 R HA 0.268 4.608 4.340 0.000 0.000 0.208 41 R C 1.192 177.376 176.300 -0.194 0.000 1.033 41 R CA 1.550 57.483 56.100 -0.279 0.000 1.000 41 R CB -0.371 29.863 30.300 -0.110 0.000 0.906 41 R HN 0.805 nan 8.270 nan 0.000 0.462 42 I N 0.257 120.757 120.570 -0.117 0.000 2.368 42 I HA -0.138 4.032 4.170 0.000 0.000 0.238 42 I C 2.072 178.142 176.117 -0.078 0.000 1.076 42 I CA 0.431 61.688 61.300 -0.072 0.000 1.397 42 I CB -0.575 37.407 38.000 -0.030 0.000 1.141 42 I HN 0.157 nan 8.210 nan 0.000 0.430 43 C N 1.212 120.474 119.300 -0.063 0.000 2.385 43 C HA -0.206 4.254 4.460 0.000 0.000 0.275 43 C C 2.772 177.714 174.990 -0.081 0.000 1.207 43 C CA 0.841 59.834 59.018 -0.042 0.000 1.760 43 C CB -1.263 26.466 27.740 -0.018 0.000 2.051 43 C HN 0.544 nan 8.230 nan 0.000 0.467 44 L N 1.975 123.098 121.223 -0.167 0.000 1.955 44 L HA -0.168 4.172 4.340 0.000 0.000 0.213 44 L C 2.714 179.426 176.870 -0.263 0.000 1.072 44 L CA 2.437 57.114 54.840 -0.271 0.000 0.755 44 L CB -1.067 40.677 42.059 -0.525 0.000 0.888 44 L HN 0.335 nan 8.230 nan 0.000 0.432 45 R N -0.417 119.925 120.500 -0.264 0.000 2.159 45 R HA -0.273 4.067 4.340 0.000 0.000 0.249 45 R C 2.077 178.195 176.300 -0.304 0.000 1.136 45 R CA 2.521 58.457 56.100 -0.273 0.000 0.951 45 R CB -0.530 29.697 30.300 -0.121 0.000 0.876 45 R HN 0.696 nan 8.270 nan 0.000 0.440 46 E N 0.598 120.762 120.200 -0.060 0.000 2.000 46 E HA -0.232 4.118 4.350 0.000 0.000 0.199 46 E C 2.206 178.833 176.600 0.046 0.000 1.011 46 E CA 1.853 58.311 56.400 0.097 0.000 0.836 46 E CB -0.405 29.333 29.700 0.064 0.000 0.778 46 E HN 0.381 nan 8.360 nan 0.000 0.462 47 L N 0.872 122.097 121.223 0.003 0.000 2.129 47 L HA -0.226 4.114 4.340 0.000 0.000 0.212 47 L C 2.679 179.548 176.870 -0.003 0.000 1.087 47 L CA 1.000 55.853 54.840 0.023 0.000 0.757 47 L CB -0.886 41.197 42.059 0.040 0.000 0.896 47 L HN 0.174 nan 8.230 nan 0.000 0.434 48 A N -0.518 122.235 122.820 -0.111 0.000 1.986 48 A HA -0.234 4.086 4.320 0.000 0.000 0.220 48 A C 2.088 179.597 177.584 -0.126 0.000 1.171 48 A CA 1.621 53.564 52.037 -0.156 0.000 0.640 48 A CB -0.693 18.117 19.000 -0.316 0.000 0.811 48 A HN 0.461 nan 8.150 nan 0.000 0.451 49 H N -0.191 118.881 119.070 0.004 0.000 2.333 49 H HA -0.021 4.535 4.556 0.000 0.000 0.302 49 H C 1.999 177.335 175.328 0.014 0.000 1.075 49 H CA 1.632 57.684 56.048 0.006 0.000 1.348 49 H CB -0.362 29.399 29.762 -0.001 0.000 1.393 49 H HN 0.539 nan 8.280 nan 0.000 0.509 50 K N -0.289 120.198 120.400 0.146 0.000 2.103 50 K HA -0.100 4.220 4.320 0.000 0.000 0.207 50 K C 1.365 178.005 176.600 0.067 0.000 1.048 50 K CA 1.257 57.596 56.287 0.088 0.000 0.930 50 K CB 0.124 32.665 32.500 0.068 0.000 0.716 50 K HN 0.499 nan 8.250 nan 0.000 0.444 51 G N 0.288 109.126 108.800 0.064 0.000 2.192 51 G HA2 -0.221 3.739 3.960 0.000 0.000 0.193 51 G HA3 -0.221 3.739 3.960 0.000 0.000 0.193 51 G C 0.196 175.128 174.900 0.054 0.000 0.999 51 G CA -0.101 45.032 45.100 0.055 0.000 0.659 51 G HN 0.305 nan 8.290 nan 0.000 0.503 52 Q N -0.054 119.780 119.800 0.057 0.000 2.307 52 Q HA 0.389 4.729 4.340 0.000 0.000 0.216 52 Q C 0.232 176.277 176.000 0.075 0.000 0.931 52 Q CA 0.521 56.358 55.803 0.055 0.000 0.953 52 Q CB 0.075 28.844 28.738 0.051 0.000 1.006 52 Q HN 0.543 nan 8.270 nan 0.000 0.472 53 L N 2.264 123.542 121.223 0.091 0.000 2.563 53 L HA 0.337 4.677 4.340 0.000 0.000 0.259 53 L C -2.349 174.588 176.870 0.111 0.000 1.034 53 L CA -1.806 53.117 54.840 0.137 0.000 0.899 53 L CB 1.552 43.765 42.059 0.256 0.000 1.159 53 L HN -0.026 nan 8.230 nan 0.000 0.456 54 P HA 0.055 nan 4.420 nan 0.000 0.267 54 P C 0.920 178.269 177.300 0.081 0.000 1.200 54 P CA 1.075 64.212 63.100 0.061 0.000 0.772 54 P CB 1.320 33.042 31.700 0.038 0.000 0.855 55 G N 1.564 110.404 108.800 0.066 0.000 2.347 55 G HA2 -0.272 3.688 3.960 0.000 0.000 0.247 55 G HA3 -0.272 3.688 3.960 0.000 0.000 0.247 55 G C 0.193 175.133 174.900 0.068 0.000 1.037 55 G CA 0.158 45.298 45.100 0.066 0.000 0.622 55 G HN 0.557 nan 8.290 nan 0.000 0.521 56 V N 3.858 123.830 119.914 0.095 0.000 2.302 56 V HA 0.304 4.424 4.120 0.000 0.000 0.244 56 V C 1.400 177.519 176.094 0.041 0.000 1.160 56 V CA 0.334 62.681 62.300 0.079 0.000 1.127 56 V CB 0.279 32.173 31.823 0.119 0.000 1.253 56 V HN 0.528 nan 8.190 nan 0.000 0.496 57 R N 3.385 123.904 120.500 0.032 0.000 2.542 57 R HA 0.378 4.718 4.340 0.000 0.000 0.227 57 R C 0.038 176.357 176.300 0.032 0.000 1.257 57 R CA -0.757 55.363 56.100 0.033 0.000 1.053 57 R CB 0.559 30.878 30.300 0.033 0.000 1.463 57 R HN 0.305 nan 8.270 nan 0.000 0.550 58 K N 1.069 121.498 120.400 0.049 0.000 2.334 58 K HA 0.269 4.589 4.320 0.000 0.000 0.265 58 K C -0.990 175.670 176.600 0.099 0.000 1.039 58 K CA -0.288 56.037 56.287 0.063 0.000 0.920 58 K CB 1.569 34.109 32.500 0.066 0.000 1.160 58 K HN 0.617 nan 8.250 nan 0.000 0.451 59 A N 2.823 125.721 122.820 0.131 0.000 2.515 59 A HA 0.175 4.495 4.320 0.000 0.000 0.263 59 A C 0.096 177.905 177.584 0.375 0.000 1.096 59 A CA 0.141 52.332 52.037 0.258 0.000 0.769 59 A CB -0.272 18.915 19.000 0.313 0.000 1.040 59 A HN 0.650 nan 8.150 nan 0.000 0.505 60 S N 1.975 117.943 115.700 0.447 0.000 2.548 60 S HA 0.835 5.305 4.470 0.000 0.000 0.276 60 S C -0.793 174.125 174.600 0.529 0.000 1.129 60 S CA -0.286 58.114 58.200 0.333 0.000 0.931 60 S CB 0.833 64.120 63.200 0.144 0.000 1.068 60 S HN 1.949 nan 8.310 nan 0.000 0.480 61 W N 0.000 121.300 121.300 -0.001 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.345 57.345 -0.001 0.000 1.226 61 W CB 0.000 29.459 29.460 -0.001 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535