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 3ogy_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 0.000 177.600 177.584 0.026 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 R N -0.362 120.154 120.500 0.026 0.000 2.225 3 R HA 0.151 4.491 4.340 0.000 0.000 0.194 3 R C 1.795 178.115 176.300 0.034 0.000 0.949 3 R CA 1.014 57.133 56.100 0.033 0.000 1.088 3 R CB 0.046 30.364 30.300 0.030 0.000 1.106 3 R HN 0.260 nan 8.270 nan 0.000 0.566 4 K N 1.282 121.698 120.400 0.026 0.000 1.978 4 K HA -0.009 4.311 4.320 0.000 0.000 0.214 4 K C 1.820 178.435 176.600 0.025 0.000 1.049 4 K CA 2.116 58.417 56.287 0.023 0.000 0.939 4 K CB -0.544 31.966 32.500 0.017 0.000 0.721 4 K HN 0.202 nan 8.250 nan 0.000 0.441 5 A N 0.595 123.429 122.820 0.024 0.000 1.997 5 A HA -0.175 4.145 4.320 0.000 0.000 0.221 5 A C 2.204 179.808 177.584 0.034 0.000 1.172 5 A CA 1.873 53.925 52.037 0.025 0.000 0.645 5 A CB -0.795 18.219 19.000 0.024 0.000 0.813 5 A HN 0.351 nan 8.150 nan 0.000 0.454 6 L N -0.240 121.011 121.223 0.046 0.000 2.109 6 L HA -0.103 4.237 4.340 0.000 0.000 0.207 6 L C 2.588 179.498 176.870 0.066 0.000 1.086 6 L CA 1.315 56.199 54.840 0.073 0.000 0.760 6 L CB -0.691 41.423 42.059 0.091 0.000 0.910 6 L HN 0.666 nan 8.230 nan 0.000 0.437 7 I N -1.869 118.730 120.570 0.048 0.000 2.361 7 I HA -0.233 3.937 4.170 0.000 0.000 0.251 7 I C 1.873 177.992 176.117 0.003 0.000 1.133 7 I CA 1.588 62.906 61.300 0.031 0.000 1.413 7 I CB -0.341 37.676 38.000 0.028 0.000 1.073 7 I HN 0.258 nan 8.210 nan 0.000 0.424 8 E N 1.416 121.618 120.200 0.004 0.000 2.190 8 E HA -0.093 4.257 4.350 0.000 0.000 0.191 8 E C 2.054 178.644 176.600 -0.017 0.000 0.978 8 E CA 0.414 56.809 56.400 -0.009 0.000 0.839 8 E CB -0.047 29.652 29.700 -0.002 0.000 0.787 8 E HN 0.459 nan 8.360 nan 0.000 0.473 9 K N 0.981 121.381 120.400 0.000 0.000 2.360 9 K HA -0.060 4.260 4.320 0.000 0.000 0.201 9 K C 1.808 178.387 176.600 -0.036 0.000 1.046 9 K CA 0.945 57.235 56.287 0.005 0.000 0.945 9 K CB 0.049 32.575 32.500 0.044 0.000 0.750 9 K HN 0.102 nan 8.250 nan 0.000 0.464 10 A N 1.277 124.043 122.820 -0.090 0.000 1.903 10 A HA -0.048 4.272 4.320 0.000 0.000 0.213 10 A C 1.752 179.196 177.584 -0.234 0.000 1.185 10 A CA 0.845 52.710 52.037 -0.286 0.000 0.628 10 A CB -0.138 18.650 19.000 -0.353 0.000 0.830 10 A HN 0.234 nan 8.150 nan 0.000 0.446 11 K N 0.166 120.486 120.400 -0.133 0.000 1.991 11 K HA -0.105 4.215 4.320 0.000 0.000 0.212 11 K C 0.523 177.074 176.600 -0.082 0.000 1.049 11 K CA 0.911 57.141 56.287 -0.095 0.000 0.932 11 K CB -0.247 32.218 32.500 -0.058 0.000 0.717 11 K HN 0.269 nan 8.250 nan 0.000 0.441 12 R N 1.976 122.438 120.500 -0.064 0.000 2.561 12 R HA -0.041 4.299 4.340 0.000 0.000 0.347 12 R C -0.330 175.938 176.300 -0.054 0.000 0.916 12 R CA 0.413 56.483 56.100 -0.049 0.000 1.063 12 R CB -0.069 30.211 30.300 -0.033 0.000 0.916 12 R HN 0.167 nan 8.270 nan 0.000 0.410 13 T N 4.483 119.006 114.554 -0.052 0.000 3.213 13 T HA 0.128 4.478 4.350 0.000 0.000 0.240 13 T C -1.427 173.239 174.700 -0.055 0.000 1.033 13 T CA -0.840 61.231 62.100 -0.048 0.000 1.087 13 T CB 0.599 69.441 68.868 -0.044 0.000 1.119 13 T HN 0.523 nan 8.240 nan 0.000 0.571 14 P HA 0.239 nan 4.420 nan 0.000 0.249 14 P C 0.207 177.424 177.300 -0.137 0.000 1.229 14 P CA 0.151 63.201 63.100 -0.083 0.000 0.788 14 P CB 0.605 32.267 31.700 -0.064 0.000 1.072 15 K N 0.243 120.571 120.400 -0.120 0.000 2.340 15 K HA 0.349 4.669 4.320 0.000 0.000 0.244 15 K C 0.090 176.619 176.600 -0.118 0.000 0.973 15 K CA -1.270 54.895 56.287 -0.204 0.000 0.828 15 K CB 0.877 33.352 32.500 -0.041 0.000 1.226 15 K HN -0.129 nan 8.250 nan 0.000 0.437 16 F N 1.628 121.587 119.950 0.015 0.000 2.422 16 F HA -0.258 4.269 4.527 0.000 0.000 0.364 16 F C 1.928 177.739 175.800 0.020 0.000 0.954 16 F CA 0.605 58.615 58.000 0.016 0.000 1.192 16 F CB -0.027 38.984 39.000 0.019 0.000 0.895 16 F HN 0.520 nan 8.300 nan 0.000 0.589 17 K N 0.341 120.849 120.400 0.180 0.000 2.574 17 K HA -0.008 4.312 4.320 0.000 0.000 0.193 17 K C 1.066 177.737 176.600 0.117 0.000 1.035 17 K CA 1.213 57.565 56.287 0.109 0.000 0.982 17 K CB -0.355 32.188 32.500 0.072 0.000 0.795 17 K HN 0.515 nan 8.250 nan 0.000 0.491 18 V N 1.207 121.211 119.914 0.151 0.000 2.358 18 V HA -0.151 3.969 4.120 0.000 0.000 0.246 18 V C 1.959 178.132 176.094 0.130 0.000 1.047 18 V CA 1.469 63.834 62.300 0.109 0.000 1.035 18 V CB -0.642 31.222 31.823 0.068 0.000 0.658 18 V HN 0.347 nan 8.190 nan 0.000 0.452 19 R N 1.074 121.677 120.500 0.172 0.000 2.313 19 R HA 0.322 4.662 4.340 0.000 0.000 0.199 19 R C 1.081 177.532 176.300 0.252 0.000 0.958 19 R CA 0.548 56.778 56.100 0.216 0.000 1.047 19 R CB -0.173 30.258 30.300 0.218 0.000 0.955 19 R HN 0.442 nan 8.270 nan 0.000 0.481 20 A N 1.783 124.691 122.820 0.148 0.000 3.091 20 A HA 0.163 4.483 4.320 0.000 0.000 0.264 20 A C -0.119 177.484 177.584 0.031 0.000 1.673 20 A CA -0.702 51.355 52.037 0.033 0.000 1.362 20 A CB -0.724 18.284 19.000 0.014 0.000 1.137 20 A HN 0.318 nan 8.150 nan 0.000 0.617 21 Y N 0.011 120.327 120.300 0.026 0.000 2.262 21 Y HA 0.636 5.186 4.550 0.000 0.000 0.368 21 Y C 0.960 176.873 175.900 0.022 0.000 1.352 21 Y CA -0.431 57.682 58.100 0.022 0.000 1.760 21 Y CB -0.612 37.859 38.460 0.019 0.000 1.627 21 Y HN 0.314 nan 8.280 nan 0.000 0.606 22 T N -1.138 113.517 114.554 0.168 0.000 2.888 22 T HA 0.717 5.067 4.350 0.000 0.000 0.283 22 T C -0.793 173.975 174.700 0.114 0.000 1.013 22 T CA -0.928 61.214 62.100 0.071 0.000 0.938 22 T CB 1.470 70.394 68.868 0.093 0.000 1.298 22 T HN 0.878 nan 8.240 nan 0.000 0.580 23 R N -0.806 119.742 120.500 0.080 0.000 4.167 23 R HA 0.318 4.658 4.340 0.000 0.000 0.253 23 R C -0.847 175.498 176.300 0.074 0.000 1.057 23 R CA -0.392 55.764 56.100 0.093 0.000 1.305 23 R CB 0.224 30.555 30.300 0.052 0.000 1.245 23 R HN 1.126 nan 8.270 nan 0.000 0.550 24 C N 4.348 123.702 119.300 0.090 0.000 2.502 24 C HA 0.063 4.523 4.460 0.000 0.000 0.404 24 C C 1.899 176.927 174.990 0.062 0.000 1.409 24 C CA 0.152 59.222 59.018 0.087 0.000 1.648 24 C CB -0.398 27.394 27.740 0.087 0.000 2.571 24 C HN 0.674 nan 8.230 nan 0.000 0.601 25 V N 6.896 126.846 119.914 0.059 0.000 2.283 25 V HA -0.120 4.000 4.120 0.000 0.000 0.243 25 V C 2.573 178.687 176.094 0.033 0.000 1.039 25 V CA 2.224 64.548 62.300 0.039 0.000 1.016 25 V CB -0.706 31.139 31.823 0.037 0.000 0.650 25 V HN 0.894 nan 8.190 nan 0.000 0.449 26 R N -0.122 120.400 120.500 0.037 0.000 2.057 26 R HA -0.035 4.305 4.340 0.000 0.000 0.229 26 R C 1.181 177.499 176.300 0.030 0.000 1.136 26 R CA 1.374 57.491 56.100 0.030 0.000 0.952 26 R CB -0.334 29.983 30.300 0.028 0.000 0.848 26 R HN 0.664 nan 8.270 nan 0.000 0.430 27 C N -1.361 117.960 119.300 0.036 0.000 2.435 27 C HA 0.697 5.157 4.460 0.000 0.000 0.333 27 C C 1.144 176.161 174.990 0.044 0.000 1.202 27 C CA -1.206 57.834 59.018 0.036 0.000 1.830 27 C CB 1.166 28.928 27.740 0.036 0.000 2.326 27 C HN 0.454 nan 8.230 nan 0.000 0.507 28 G N 1.791 110.616 108.800 0.042 0.000 3.180 28 G HA2 0.248 4.208 3.960 0.000 0.000 0.252 28 G HA3 0.248 4.208 3.960 0.000 0.000 0.252 28 G C 0.300 175.237 174.900 0.061 0.000 0.871 28 G CA -0.197 44.933 45.100 0.051 0.000 1.979 28 G HN 0.912 nan 8.290 nan 0.000 0.624 29 R N 0.572 121.112 120.500 0.066 0.000 2.229 29 R HA 0.508 4.848 4.340 0.000 0.000 0.332 29 R C 1.068 177.421 176.300 0.089 0.000 0.989 29 R CA -0.312 55.830 56.100 0.069 0.000 0.842 29 R CB 0.994 31.333 30.300 0.065 0.000 1.119 29 R HN 0.115 nan 8.270 nan 0.000 0.456 30 A N 4.946 127.821 122.820 0.092 0.000 2.132 30 A HA 0.141 4.461 4.320 0.000 0.000 0.213 30 A C 0.591 178.222 177.584 0.077 0.000 1.154 30 A CA 0.365 52.474 52.037 0.120 0.000 0.753 30 A CB 0.162 19.237 19.000 0.125 0.000 0.826 30 A HN 0.628 nan 8.150 nan 0.000 0.469 31 R N -0.097 120.433 120.500 0.051 0.000 2.643 31 R HA 0.381 4.721 4.340 0.000 0.000 0.272 31 R C 0.574 176.895 176.300 0.036 0.000 0.995 31 R CA 0.411 56.528 56.100 0.029 0.000 1.032 31 R CB 0.872 31.181 30.300 0.015 0.000 1.126 31 R HN 0.596 nan 8.270 nan 0.000 0.505 32 S N -1.188 114.514 115.700 0.003 0.000 3.559 32 S HA -0.130 4.340 4.470 0.000 0.000 0.369 32 S C -0.062 174.546 174.600 0.014 0.000 0.987 32 S CA 0.473 58.660 58.200 -0.022 0.000 1.187 32 S CB -2.361 60.869 63.200 0.050 0.000 0.914 32 S HN 0.394 nan 8.310 nan 0.000 0.480 33 V N -0.296 119.617 119.914 -0.001 0.000 2.498 33 V HA 0.648 4.768 4.120 0.000 0.000 0.279 33 V C 0.274 176.376 176.094 0.014 0.000 1.048 33 V CA -0.984 61.370 62.300 0.089 0.000 0.967 33 V CB -0.175 31.706 31.823 0.096 0.000 0.988 33 V HN 0.393 nan 8.190 nan 0.000 0.473 34 Y N 3.634 124.017 120.300 0.138 0.000 2.341 34 Y HA 0.474 5.024 4.550 0.000 0.000 0.340 34 Y C 1.569 177.579 175.900 0.183 0.000 0.997 34 Y CA -0.711 57.502 58.100 0.188 0.000 1.149 34 Y CB 1.421 40.058 38.460 0.295 0.000 1.171 34 Y HN 0.552 nan 8.280 nan 0.000 0.494 35 R N 1.779 122.428 120.500 0.249 0.000 2.127 35 R HA -0.214 4.126 4.340 0.000 0.000 0.238 35 R C 1.605 178.018 176.300 0.189 0.000 1.134 35 R CA 1.718 57.923 56.100 0.175 0.000 0.975 35 R CB -0.283 30.092 30.300 0.124 0.000 0.865 35 R HN 0.705 nan 8.270 nan 0.000 0.447 36 F N 0.502 120.518 119.950 0.110 0.000 2.039 36 F HA -0.135 4.392 4.527 -0.000 0.000 0.294 36 F C 1.721 177.449 175.800 -0.119 0.000 1.130 36 F CA 1.504 59.474 58.000 -0.050 0.000 1.189 36 F CB -0.194 38.725 39.000 -0.135 0.000 0.983 36 F HN -0.191 nan 8.300 nan 0.000 0.471 37 F N 0.489 120.552 119.950 0.188 0.000 2.367 37 F HA 0.195 4.722 4.527 -0.000 0.000 0.298 37 F C 2.089 177.888 175.800 -0.001 0.000 1.094 37 F CA 1.038 59.055 58.000 0.029 0.000 1.409 37 F CB -0.696 38.367 39.000 0.104 0.000 1.064 37 F HN 0.209 nan 8.300 nan 0.000 0.528 38 G N 0.866 109.801 108.800 0.224 0.000 2.143 38 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 38 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 38 G C 0.000 174.995 174.900 0.158 0.000 0.991 38 G CA 0.342 45.527 45.100 0.141 0.000 0.689 38 G HN 0.301 nan 8.290 nan 0.000 0.522 39 L N -0.915 120.441 121.223 0.220 0.000 2.260 39 L HA 0.811 5.151 4.340 0.000 0.000 0.265 39 L C 1.463 178.462 176.870 0.216 0.000 1.015 39 L CA -0.969 53.967 54.840 0.160 0.000 0.826 39 L CB 1.357 43.470 42.059 0.090 0.000 1.373 39 L HN 0.461 nan 8.230 nan 0.000 0.450 40 C N -1.388 118.008 119.300 0.160 0.000 2.484 40 C HA 0.472 4.932 4.460 0.000 0.000 0.409 40 C C 1.855 176.955 174.990 0.183 0.000 1.434 40 C CA -0.609 58.531 59.018 0.204 0.000 1.913 40 C CB 1.168 28.985 27.740 0.129 0.000 2.028 40 C HN 0.972 nan 8.230 nan 0.000 0.516 41 R N 0.690 121.322 120.500 0.220 0.000 2.096 41 R HA -0.087 4.253 4.340 0.000 0.000 0.235 41 R C 1.582 177.907 176.300 0.042 0.000 1.127 41 R CA 2.009 58.209 56.100 0.166 0.000 0.968 41 R CB -0.450 29.961 30.300 0.185 0.000 0.861 41 R HN 0.746 nan 8.270 nan 0.000 0.440 42 I N 1.384 121.983 120.570 0.048 0.000 2.072 42 I HA -0.282 3.888 4.170 0.000 0.000 0.235 42 I C 2.657 178.775 176.117 0.001 0.000 1.058 42 I CA 1.018 62.334 61.300 0.027 0.000 1.320 42 I CB -1.767 36.253 38.000 0.034 0.000 1.047 42 I HN 0.277 nan 8.210 nan 0.000 0.397 43 C N 0.905 120.207 119.300 0.005 0.000 2.385 43 C HA -0.195 4.265 4.460 0.000 0.000 0.275 43 C C 2.922 177.867 174.990 -0.075 0.000 1.207 43 C CA 0.987 59.997 59.018 -0.013 0.000 1.760 43 C CB -1.333 26.413 27.740 0.009 0.000 2.051 43 C HN 0.581 nan 8.230 nan 0.000 0.467 44 L N 1.706 122.848 121.223 -0.135 0.000 1.978 44 L HA -0.212 4.128 4.340 0.000 0.000 0.218 44 L C 2.580 179.281 176.870 -0.281 0.000 1.075 44 L CA 2.287 56.935 54.840 -0.319 0.000 0.767 44 L CB -1.226 40.548 42.059 -0.475 0.000 0.890 44 L HN 0.310 nan 8.230 nan 0.000 0.434 45 R N -0.754 119.630 120.500 -0.193 0.000 2.105 45 R HA -0.173 4.167 4.340 0.000 0.000 0.239 45 R C 2.204 178.464 176.300 -0.068 0.000 1.135 45 R CA 1.757 57.755 56.100 -0.170 0.000 0.967 45 R CB -0.135 30.132 30.300 -0.055 0.000 0.861 45 R HN 0.635 nan 8.270 nan 0.000 0.442 46 E N 0.152 120.349 120.200 -0.005 0.000 2.028 46 E HA -0.188 4.162 4.350 0.000 0.000 0.191 46 E C 2.053 178.668 176.600 0.025 0.000 0.988 46 E CA 1.285 57.717 56.400 0.052 0.000 0.799 46 E CB -0.065 29.651 29.700 0.028 0.000 0.755 46 E HN 0.341 nan 8.360 nan 0.000 0.447 47 L N 0.462 121.663 121.223 -0.036 0.000 2.141 47 L HA -0.112 4.228 4.340 0.000 0.000 0.209 47 L C 2.565 179.404 176.870 -0.052 0.000 1.094 47 L CA 0.752 55.572 54.840 -0.033 0.000 0.763 47 L CB -0.460 41.574 42.059 -0.042 0.000 0.908 47 L HN 0.149 nan 8.230 nan 0.000 0.437 48 A N -0.844 121.894 122.820 -0.137 0.000 1.898 48 A HA -0.219 4.101 4.320 0.000 0.000 0.216 48 A C 2.087 179.593 177.584 -0.130 0.000 1.181 48 A CA 1.243 53.175 52.037 -0.174 0.000 0.620 48 A CB -0.698 18.121 19.000 -0.301 0.000 0.819 48 A HN 0.384 nan 8.150 nan 0.000 0.442 49 H N 0.060 119.099 119.070 -0.052 0.000 2.421 49 H HA -0.047 4.509 4.556 0.000 0.000 0.298 49 H C 1.894 177.209 175.328 -0.022 0.000 1.087 49 H CA 1.642 57.670 56.048 -0.034 0.000 1.330 49 H CB -0.037 29.704 29.762 -0.034 0.000 1.388 49 H HN 0.550 nan 8.280 nan 0.000 0.526 50 K N -0.816 119.640 120.400 0.093 0.000 2.062 50 K HA -0.021 4.299 4.320 0.000 0.000 0.205 50 K C 1.493 178.114 176.600 0.036 0.000 1.051 50 K CA 0.942 57.261 56.287 0.053 0.000 0.941 50 K CB 0.369 32.890 32.500 0.036 0.000 0.719 50 K HN 0.424 nan 8.250 nan 0.000 0.440 51 G N 0.664 109.479 108.800 0.025 0.000 2.218 51 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 51 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 51 G C 0.556 175.474 174.900 0.031 0.000 0.994 51 G CA 0.054 45.169 45.100 0.025 0.000 0.637 51 G HN 0.297 nan 8.290 nan 0.000 0.505 52 Q N -0.090 119.727 119.800 0.029 0.000 2.591 52 Q HA 0.188 4.528 4.340 0.000 0.000 0.219 52 Q C 0.554 176.589 176.000 0.059 0.000 0.981 52 Q CA 0.477 56.302 55.803 0.037 0.000 0.945 52 Q CB -0.050 28.706 28.738 0.030 0.000 0.985 52 Q HN 0.541 nan 8.270 nan 0.000 0.542 53 L N 2.114 123.374 121.223 0.063 0.000 2.313 53 L HA 0.358 4.698 4.340 0.000 0.000 0.273 53 L C -2.312 174.637 176.870 0.132 0.000 1.028 53 L CA -2.153 52.764 54.840 0.128 0.000 0.871 53 L CB 0.865 42.975 42.059 0.085 0.000 1.242 53 L HN -0.210 nan 8.230 nan 0.000 0.434 54 P HA -0.029 nan 4.420 nan 0.000 0.261 54 P C 1.005 178.375 177.300 0.116 0.000 1.173 54 P CA 0.650 63.811 63.100 0.101 0.000 0.760 54 P CB 0.669 32.422 31.700 0.088 0.000 0.783 55 G N 2.014 110.863 108.800 0.080 0.000 2.244 55 G HA2 -0.259 3.701 3.960 0.000 0.000 0.274 55 G HA3 -0.259 3.701 3.960 0.000 0.000 0.274 55 G C 0.139 175.090 174.900 0.085 0.000 1.002 55 G CA 0.104 45.247 45.100 0.072 0.000 0.740 55 G HN 0.518 nan 8.290 nan 0.000 0.516 56 V N 1.099 121.074 119.914 0.101 0.000 2.334 56 V HA 0.543 4.663 4.120 0.000 0.000 0.267 56 V C 0.702 176.811 176.094 0.025 0.000 1.040 56 V CA -0.361 61.993 62.300 0.091 0.000 0.866 56 V CB 1.077 32.977 31.823 0.127 0.000 1.019 56 V HN 0.516 nan 8.190 nan 0.000 0.468 57 R N 3.518 124.029 120.500 0.018 0.000 2.832 57 R HA 0.462 4.802 4.340 0.000 0.000 0.271 57 R C -0.241 176.053 176.300 -0.011 0.000 0.996 57 R CA -1.023 55.080 56.100 0.005 0.000 0.977 57 R CB 1.311 31.624 30.300 0.023 0.000 1.168 57 R HN 0.411 nan 8.270 nan 0.000 0.482 58 K N 1.718 122.106 120.400 -0.020 0.000 2.451 58 K HA 0.109 4.429 4.320 0.000 0.000 0.280 58 K C -0.776 175.826 176.600 0.003 0.000 1.020 58 K CA 0.232 56.502 56.287 -0.028 0.000 1.008 58 K CB 0.896 33.384 32.500 -0.021 0.000 0.917 58 K HN 0.696 nan 8.250 nan 0.000 0.478 59 A N 2.894 125.718 122.820 0.005 0.000 2.425 59 A HA 0.259 4.579 4.320 0.000 0.000 0.249 59 A C -0.304 177.257 177.584 -0.037 0.000 1.084 59 A CA 0.086 52.155 52.037 0.055 0.000 0.781 59 A CB 0.298 19.362 19.000 0.106 0.000 1.019 59 A HN 0.594 nan 8.150 nan 0.000 0.490 60 S N 1.754 117.472 115.700 0.031 0.000 2.592 60 S HA 0.353 4.823 4.470 0.000 0.000 0.151 60 S C -0.829 173.816 174.600 0.074 0.000 1.280 60 S CA -0.553 57.624 58.200 -0.039 0.000 1.187 60 S CB -0.194 63.000 63.200 -0.009 0.000 1.471 60 S HN 0.896 nan 8.310 nan 0.000 0.409 61 W N 0.000 121.299 121.300 -0.002 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.344 57.345 -0.001 0.000 1.226 61 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535