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 3kiu_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 0.024 0.000 1.274 2 A CA 0.000 52.048 52.037 0.019 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 R N -0.083 120.431 120.500 0.024 0.000 2.189 3 R HA 0.108 4.448 4.340 0.000 0.000 0.203 3 R C 1.716 178.038 176.300 0.038 0.000 1.012 3 R CA 1.546 57.664 56.100 0.029 0.000 1.015 3 R CB 0.032 30.346 30.300 0.023 0.000 0.938 3 R HN 0.234 nan 8.270 nan 0.000 0.472 4 K N 0.537 120.957 120.400 0.033 0.000 2.108 4 K HA 0.184 4.504 4.320 0.000 0.000 0.204 4 K C 1.585 178.209 176.600 0.039 0.000 1.036 4 K CA 1.335 57.642 56.287 0.034 0.000 0.965 4 K CB -0.232 32.283 32.500 0.026 0.000 0.804 4 K HN 0.109 nan 8.250 nan 0.000 0.454 5 A N 0.708 123.550 122.820 0.036 0.000 2.272 5 A HA -0.057 4.263 4.320 0.000 0.000 0.213 5 A C 1.848 179.466 177.584 0.056 0.000 1.183 5 A CA 1.083 53.143 52.037 0.039 0.000 0.719 5 A CB -0.625 18.394 19.000 0.033 0.000 0.771 5 A HN 0.344 nan 8.150 nan 0.000 0.484 6 L N -0.921 120.344 121.223 0.070 0.000 2.349 6 L HA 0.075 4.415 4.340 0.000 0.000 0.200 6 L C 2.402 179.350 176.870 0.130 0.000 1.064 6 L CA 0.905 55.814 54.840 0.116 0.000 0.821 6 L CB -0.276 41.852 42.059 0.115 0.000 1.027 6 L HN 0.601 nan 8.230 nan 0.000 0.476 7 I N -2.630 117.998 120.570 0.097 0.000 2.530 7 I HA -0.196 3.974 4.170 0.000 0.000 0.257 7 I C 2.127 178.270 176.117 0.044 0.000 1.179 7 I CA 1.198 62.547 61.300 0.082 0.000 1.440 7 I CB -0.368 37.669 38.000 0.063 0.000 1.087 7 I HN 0.230 nan 8.210 nan 0.000 0.440 8 E N 2.048 122.272 120.200 0.041 0.000 2.016 8 E HA -0.191 4.159 4.350 0.000 0.000 0.190 8 E C 2.072 178.677 176.600 0.008 0.000 0.985 8 E CA 1.164 57.577 56.400 0.022 0.000 0.802 8 E CB -0.412 29.303 29.700 0.025 0.000 0.762 8 E HN 0.536 nan 8.360 nan 0.000 0.448 9 K N 0.658 121.074 120.400 0.026 0.000 2.360 9 K HA -0.101 4.219 4.320 0.000 0.000 0.201 9 K C 1.805 178.366 176.600 -0.066 0.000 1.046 9 K CA 0.979 57.274 56.287 0.014 0.000 0.940 9 K CB 0.050 32.589 32.500 0.066 0.000 0.748 9 K HN 0.055 nan 8.250 nan 0.000 0.465 10 A N 1.077 123.839 122.820 -0.097 0.000 1.903 10 A HA -0.064 4.256 4.320 0.000 0.000 0.213 10 A C 1.758 179.223 177.584 -0.198 0.000 1.185 10 A CA 0.950 52.807 52.037 -0.300 0.000 0.628 10 A CB -0.094 18.790 19.000 -0.194 0.000 0.830 10 A HN 0.240 nan 8.150 nan 0.000 0.446 11 K N -0.023 120.323 120.400 -0.089 0.000 2.148 11 K HA -0.023 4.297 4.320 0.000 0.000 0.204 11 K C 0.249 176.814 176.600 -0.057 0.000 1.050 11 K CA 0.525 56.777 56.287 -0.058 0.000 0.942 11 K CB -0.043 32.442 32.500 -0.024 0.000 0.724 11 K HN 0.344 nan 8.250 nan 0.000 0.446 12 R N 1.292 121.759 120.500 -0.055 0.000 2.248 12 R HA 0.068 4.408 4.340 0.000 0.000 0.328 12 R C 0.410 176.676 176.300 -0.056 0.000 1.067 12 R CA -0.013 56.062 56.100 -0.040 0.000 0.924 12 R CB 0.715 31.001 30.300 -0.022 0.000 1.013 12 R HN 0.001 nan 8.270 nan 0.000 0.454 13 T N 2.388 116.915 114.554 -0.045 0.000 3.129 13 T HA 0.044 4.395 4.350 0.000 0.000 0.251 13 T C -1.495 173.195 174.700 -0.016 0.000 1.117 13 T CA -0.468 61.606 62.100 -0.043 0.000 1.034 13 T CB -0.387 68.458 68.868 -0.037 0.000 0.968 13 T HN 0.543 nan 8.240 nan 0.000 0.526 14 P HA -0.039 nan 4.420 nan 0.000 0.271 14 P C -0.311 177.016 177.300 0.045 0.000 1.197 14 P CA 0.489 63.591 63.100 0.003 0.000 0.777 14 P CB 0.364 32.069 31.700 0.008 0.000 0.827 15 K N 0.699 121.108 120.400 0.016 0.000 6.744 15 K HA -0.199 4.121 4.320 0.000 0.000 0.720 15 K C -0.214 176.542 176.600 0.260 0.000 2.325 15 K CA 0.551 56.874 56.287 0.059 0.000 1.691 15 K CB -1.124 31.591 32.500 0.359 0.000 1.863 15 K HN 0.464 nan 8.250 nan 0.000 0.302 16 F N -0.601 119.349 119.950 -0.000 0.000 1.910 16 F HA -0.335 4.192 4.527 0.000 0.000 0.327 16 F C 1.589 177.389 175.800 -0.001 0.000 1.036 16 F CA 1.231 59.232 58.000 0.003 0.000 1.054 16 F CB -0.303 38.703 39.000 0.010 0.000 1.694 16 F HN 0.700 nan 8.300 nan 0.000 0.719 17 K N 0.306 120.795 120.400 0.148 0.000 2.314 17 K HA 0.192 4.512 4.320 0.000 0.000 0.198 17 K C 1.361 178.017 176.600 0.094 0.000 1.045 17 K CA 1.077 57.416 56.287 0.085 0.000 0.988 17 K CB -0.096 32.431 32.500 0.045 0.000 0.783 17 K HN 0.584 nan 8.250 nan 0.000 0.484 18 V N -0.412 119.577 119.914 0.124 0.000 2.867 18 V HA -0.063 4.057 4.120 0.000 0.000 0.260 18 V C 1.513 177.665 176.094 0.096 0.000 1.099 18 V CA 0.994 63.351 62.300 0.094 0.000 1.122 18 V CB -0.880 30.994 31.823 0.084 0.000 0.708 18 V HN 0.246 nan 8.190 nan 0.000 0.490 19 R N 0.742 121.310 120.500 0.114 0.000 2.426 19 R HA 0.494 4.834 4.340 0.000 0.000 0.263 19 R C 1.478 177.823 176.300 0.076 0.000 0.961 19 R CA 0.538 56.713 56.100 0.125 0.000 1.086 19 R CB 0.173 30.543 30.300 0.117 0.000 1.186 19 R HN 0.519 nan 8.270 nan 0.000 0.537 20 A N 1.499 124.342 122.820 0.039 0.000 2.346 20 A HA -0.007 4.313 4.320 0.000 0.000 0.242 20 A C 0.163 177.711 177.584 -0.060 0.000 1.323 20 A CA -0.542 51.462 52.037 -0.054 0.000 0.940 20 A CB -1.011 17.978 19.000 -0.018 0.000 0.943 20 A HN 0.473 nan 8.150 nan 0.000 0.501 21 Y N 0.131 120.446 120.300 0.026 0.000 3.119 21 Y HA 0.125 4.675 4.550 0.000 0.000 0.348 21 Y C 0.934 176.848 175.900 0.024 0.000 1.267 21 Y CA -0.126 57.986 58.100 0.020 0.000 1.578 21 Y CB -0.860 37.609 38.460 0.015 0.000 1.198 21 Y HN 0.352 nan 8.280 nan 0.000 0.615 22 T N 1.368 116.051 114.554 0.215 0.000 2.640 22 T HA 0.362 4.712 4.350 0.000 0.000 0.316 22 T C -0.168 174.665 174.700 0.222 0.000 1.036 22 T CA -0.172 62.015 62.100 0.145 0.000 1.009 22 T CB 0.905 69.841 68.868 0.114 0.000 1.017 22 T HN 0.966 nan 8.240 nan 0.000 0.530 23 R N -0.335 120.254 120.500 0.148 0.000 3.270 23 R HA 0.278 4.618 4.340 0.000 0.000 0.299 23 R C -0.456 175.913 176.300 0.115 0.000 1.188 23 R CA -0.272 55.922 56.100 0.156 0.000 1.090 23 R CB -0.128 30.272 30.300 0.166 0.000 1.329 23 R HN 1.139 nan 8.270 nan 0.000 0.381 24 C N 3.515 122.885 119.300 0.118 0.000 2.468 24 C HA -0.022 4.438 4.460 0.000 0.000 0.389 24 C C 1.961 177.008 174.990 0.095 0.000 1.384 24 C CA 0.344 59.432 59.018 0.115 0.000 1.617 24 C CB -0.224 27.581 27.740 0.109 0.000 2.572 24 C HN 0.694 nan 8.230 nan 0.000 0.592 25 V N 6.533 126.504 119.914 0.096 0.000 2.221 25 V HA -0.123 3.997 4.120 0.000 0.000 0.240 25 V C 2.400 178.532 176.094 0.065 0.000 1.041 25 V CA 2.429 64.775 62.300 0.077 0.000 0.991 25 V CB -0.923 30.949 31.823 0.082 0.000 0.634 25 V HN 0.931 nan 8.190 nan 0.000 0.450 26 R N 0.410 120.949 120.500 0.065 0.000 2.213 26 R HA -0.067 4.273 4.340 0.000 0.000 0.198 26 R C 1.407 177.737 176.300 0.051 0.000 1.047 26 R CA 1.176 57.308 56.100 0.053 0.000 0.951 26 R CB -1.052 29.277 30.300 0.050 0.000 0.730 26 R HN 0.666 nan 8.270 nan 0.000 0.493 27 C N 1.525 120.855 119.300 0.050 0.000 2.523 27 C HA 0.168 4.628 4.460 0.000 0.000 0.406 27 C C 1.735 176.759 174.990 0.057 0.000 1.449 27 C CA -0.843 58.203 59.018 0.048 0.000 1.588 27 C CB -0.620 27.147 27.740 0.045 0.000 2.514 27 C HN 0.701 nan 8.230 nan 0.000 0.606 28 G N 3.085 111.918 108.800 0.054 0.000 2.959 28 G HA2 -0.041 3.919 3.960 0.000 0.000 0.203 28 G HA3 -0.041 3.919 3.960 0.000 0.000 0.203 28 G C 0.785 175.728 174.900 0.071 0.000 1.176 28 G CA -0.267 44.873 45.100 0.066 0.000 0.860 28 G HN 0.938 nan 8.290 nan 0.000 0.507 29 R N 0.243 120.782 120.500 0.065 0.000 2.486 29 R HA 0.152 4.492 4.340 0.000 0.000 0.304 29 R C 1.423 177.767 176.300 0.074 0.000 0.913 29 R CA 0.658 56.795 56.100 0.062 0.000 1.124 29 R CB 0.390 30.730 30.300 0.067 0.000 0.891 29 R HN 0.118 nan 8.270 nan 0.000 0.410 30 A N 5.295 128.146 122.820 0.051 0.000 2.044 30 A HA 0.143 4.463 4.320 0.000 0.000 0.213 30 A C 0.433 178.034 177.584 0.029 0.000 1.169 30 A CA 0.521 52.586 52.037 0.047 0.000 0.724 30 A CB 0.181 19.165 19.000 -0.027 0.000 0.840 30 A HN 0.597 nan 8.150 nan 0.000 0.463 31 R N -0.598 119.913 120.500 0.018 0.000 2.486 31 R HA 0.439 4.779 4.340 0.000 0.000 0.286 31 R C -0.069 176.245 176.300 0.023 0.000 0.999 31 R CA 0.173 56.278 56.100 0.008 0.000 0.993 31 R CB 0.976 31.274 30.300 -0.002 0.000 1.084 31 R HN 0.255 nan 8.270 nan 0.000 0.487 32 S N 0.577 116.272 115.700 -0.008 0.000 3.697 32 S HA -0.113 4.357 4.470 0.000 0.000 0.388 32 S C -0.486 174.125 174.600 0.019 0.000 0.941 32 S CA 0.038 58.221 58.200 -0.027 0.000 1.247 32 S CB -0.773 62.457 63.200 0.051 0.000 0.904 32 S HN 0.404 nan 8.310 nan 0.000 0.518 33 V N 3.370 123.274 119.914 -0.018 0.000 2.364 33 V HA 0.443 4.563 4.120 0.000 0.000 0.272 33 V C 0.093 176.200 176.094 0.023 0.000 1.036 33 V CA -0.722 61.623 62.300 0.076 0.000 0.880 33 V CB 0.293 32.167 31.823 0.085 0.000 0.991 33 V HN 0.452 nan 8.190 nan 0.000 0.460 34 Y N 5.196 125.562 120.300 0.110 0.000 2.452 34 Y HA 0.283 4.834 4.550 0.000 0.000 0.348 34 Y C 1.796 177.817 175.900 0.201 0.000 0.985 34 Y CA -0.670 57.524 58.100 0.157 0.000 1.214 34 Y CB 0.822 39.391 38.460 0.181 0.000 1.136 34 Y HN 0.680 nan 8.280 nan 0.000 0.523 35 R N 1.630 122.281 120.500 0.251 0.000 2.091 35 R HA -0.237 4.103 4.340 0.000 0.000 0.238 35 R C 1.550 178.007 176.300 0.260 0.000 1.136 35 R CA 1.633 57.853 56.100 0.201 0.000 0.959 35 R CB -0.779 29.599 30.300 0.131 0.000 0.856 35 R HN 0.563 nan 8.270 nan 0.000 0.437 36 F N 1.753 121.809 119.950 0.178 0.000 1.990 36 F HA -0.166 4.361 4.527 0.000 0.000 0.297 36 F C 1.882 177.740 175.800 0.096 0.000 1.199 36 F CA 1.353 59.428 58.000 0.124 0.000 1.184 36 F CB -0.788 38.328 39.000 0.192 0.000 0.956 36 F HN -0.112 nan 8.300 nan 0.000 0.503 37 F N 0.910 121.282 119.950 0.704 0.000 2.494 37 F HA 0.079 4.606 4.527 0.000 0.000 0.298 37 F C 2.004 177.932 175.800 0.213 0.000 1.106 37 F CA 1.189 59.429 58.000 0.400 0.000 1.452 37 F CB -0.914 38.199 39.000 0.188 0.000 1.085 37 F HN 0.367 nan 8.300 nan 0.000 0.569 38 G N 0.672 109.694 108.800 0.369 0.000 2.225 38 G HA2 -0.289 3.671 3.960 0.000 0.000 0.267 38 G HA3 -0.289 3.671 3.960 0.000 0.000 0.267 38 G C 0.142 175.180 174.900 0.229 0.000 1.024 38 G CA 0.643 45.884 45.100 0.235 0.000 0.784 38 G HN 0.373 nan 8.290 nan 0.000 0.507 39 L N -1.936 119.458 121.223 0.285 0.000 2.539 39 L HA 0.834 5.174 4.340 0.000 0.000 0.251 39 L C 1.023 178.044 176.870 0.252 0.000 1.382 39 L CA -0.628 54.337 54.840 0.208 0.000 1.448 39 L CB 1.281 43.423 42.059 0.137 0.000 1.824 39 L HN 0.618 nan 8.230 nan 0.000 0.544 40 C N -1.599 117.807 119.300 0.177 0.000 3.285 40 C HA 0.452 4.912 4.460 0.000 0.000 0.320 40 C C 1.367 176.426 174.990 0.115 0.000 1.411 40 C CA -0.698 58.460 59.018 0.232 0.000 1.429 40 C CB 1.679 29.505 27.740 0.144 0.000 1.812 40 C HN 0.861 nan 8.230 nan 0.000 0.454 41 R N 0.982 121.598 120.500 0.192 0.000 2.117 41 R HA -0.121 4.219 4.340 0.000 0.000 0.243 41 R C 1.310 177.602 176.300 -0.012 0.000 1.143 41 R CA 2.384 58.530 56.100 0.076 0.000 0.968 41 R CB -0.435 29.945 30.300 0.133 0.000 0.863 41 R HN 0.722 nan 8.270 nan 0.000 0.444 42 I N 0.926 121.504 120.570 0.014 0.000 2.315 42 I HA -0.162 4.008 4.170 0.000 0.000 0.233 42 I C 2.571 178.680 176.117 -0.013 0.000 1.067 42 I CA 0.500 61.803 61.300 0.004 0.000 1.376 42 I CB -1.630 36.381 38.000 0.019 0.000 1.143 42 I HN 0.263 nan 8.210 nan 0.000 0.421 43 C N 1.342 120.642 119.300 -0.001 0.000 2.353 43 C HA -0.228 4.232 4.460 0.000 0.000 0.272 43 C C 2.925 177.885 174.990 -0.050 0.000 1.165 43 C CA 1.414 60.430 59.018 -0.004 0.000 1.786 43 C CB -1.426 26.326 27.740 0.021 0.000 2.071 43 C HN 0.615 nan 8.230 nan 0.000 0.451 44 L N 1.578 122.730 121.223 -0.118 0.000 2.012 44 L HA -0.138 4.202 4.340 0.000 0.000 0.210 44 L C 2.544 179.270 176.870 -0.240 0.000 1.073 44 L CA 2.169 56.847 54.840 -0.269 0.000 0.748 44 L CB -1.118 40.642 42.059 -0.497 0.000 0.891 44 L HN 0.274 nan 8.230 nan 0.000 0.431 45 R N -0.637 119.759 120.500 -0.173 0.000 2.127 45 R HA -0.168 4.172 4.340 0.000 0.000 0.238 45 R C 2.179 178.484 176.300 0.009 0.000 1.134 45 R CA 1.793 57.821 56.100 -0.120 0.000 0.975 45 R CB -0.111 30.166 30.300 -0.037 0.000 0.865 45 R HN 0.639 nan 8.270 nan 0.000 0.447 46 E N 0.145 120.363 120.200 0.030 0.000 2.006 46 E HA -0.191 4.159 4.350 0.000 0.000 0.192 46 E C 2.090 178.727 176.600 0.061 0.000 0.993 46 E CA 1.359 57.808 56.400 0.082 0.000 0.808 46 E CB -0.178 29.545 29.700 0.038 0.000 0.764 46 E HN 0.249 nan 8.360 nan 0.000 0.449 47 L N 1.029 122.256 121.223 0.007 0.000 1.997 47 L HA -0.296 4.044 4.340 0.000 0.000 0.216 47 L C 2.684 179.551 176.870 -0.005 0.000 1.074 47 L CA 1.367 56.212 54.840 0.010 0.000 0.763 47 L CB -0.725 41.339 42.059 0.009 0.000 0.890 47 L HN 0.185 nan 8.230 nan 0.000 0.434 48 A N -0.948 121.821 122.820 -0.084 0.000 1.958 48 A HA -0.294 4.026 4.320 0.000 0.000 0.221 48 A C 2.139 179.656 177.584 -0.112 0.000 1.178 48 A CA 2.003 53.958 52.037 -0.137 0.000 0.642 48 A CB -0.944 17.892 19.000 -0.274 0.000 0.816 48 A HN 0.502 nan 8.150 nan 0.000 0.453 49 H N -0.369 118.677 119.070 -0.041 0.000 2.423 49 H HA -0.020 4.536 4.556 0.000 0.000 0.297 49 H C 1.640 176.959 175.328 -0.015 0.000 1.075 49 H CA 1.658 57.689 56.048 -0.029 0.000 1.342 49 H CB 0.010 29.754 29.762 -0.031 0.000 1.395 49 H HN 0.594 nan 8.280 nan 0.000 0.530 50 K N -0.682 119.783 120.400 0.107 0.000 2.400 50 K HA 0.087 4.407 4.320 0.000 0.000 0.194 50 K C 1.322 177.948 176.600 0.044 0.000 1.033 50 K CA 0.529 56.855 56.287 0.064 0.000 1.021 50 K CB 0.861 33.392 32.500 0.051 0.000 0.808 50 K HN 0.346 nan 8.250 nan 0.000 0.505 51 G N 1.572 110.393 108.800 0.036 0.000 2.217 51 G HA2 -0.331 3.629 3.960 0.000 0.000 0.246 51 G HA3 -0.331 3.629 3.960 0.000 0.000 0.246 51 G C 0.562 175.487 174.900 0.041 0.000 0.990 51 G CA 0.068 45.187 45.100 0.032 0.000 0.627 51 G HN 0.370 nan 8.290 nan 0.000 0.522 52 Q N -0.043 119.784 119.800 0.045 0.000 2.624 52 Q HA 0.229 4.569 4.340 0.000 0.000 0.219 52 Q C 0.326 176.377 176.000 0.084 0.000 0.973 52 Q CA 0.496 56.333 55.803 0.056 0.000 0.983 52 Q CB -0.165 28.604 28.738 0.052 0.000 0.992 52 Q HN 0.581 nan 8.270 nan 0.000 0.574 53 L N 1.067 122.345 121.223 0.092 0.000 2.377 53 L HA 0.396 4.736 4.340 0.000 0.000 0.270 53 L C -2.407 174.541 176.870 0.129 0.000 0.991 53 L CA -2.302 52.636 54.840 0.163 0.000 0.851 53 L CB 1.614 43.789 42.059 0.193 0.000 1.218 53 L HN -0.191 nan 8.230 nan 0.000 0.420 54 P HA 0.033 nan 4.420 nan 0.000 0.261 54 P C 0.999 178.350 177.300 0.085 0.000 1.183 54 P CA 0.791 63.936 63.100 0.075 0.000 0.761 54 P CB 0.834 32.565 31.700 0.051 0.000 0.785 55 G N 2.068 110.905 108.800 0.063 0.000 2.270 55 G HA2 -0.296 3.664 3.960 0.000 0.000 0.268 55 G HA3 -0.296 3.664 3.960 0.000 0.000 0.268 55 G C 0.287 175.225 174.900 0.063 0.000 0.982 55 G CA 0.252 45.387 45.100 0.058 0.000 0.628 55 G HN 0.536 nan 8.290 nan 0.000 0.544 56 V N 2.002 121.967 119.914 0.086 0.000 2.403 56 V HA 0.433 4.553 4.120 0.000 0.000 0.265 56 V C 0.856 176.955 176.094 0.009 0.000 1.034 56 V CA 0.532 62.870 62.300 0.063 0.000 1.036 56 V CB 0.676 32.557 31.823 0.096 0.000 1.032 56 V HN 0.553 nan 8.190 nan 0.000 0.478 57 R N 3.767 124.268 120.500 0.000 0.000 2.854 57 R HA 0.411 4.751 4.340 0.000 0.000 0.271 57 R C -0.086 176.196 176.300 -0.029 0.000 0.996 57 R CA -1.082 55.011 56.100 -0.011 0.000 0.961 57 R CB 1.143 31.450 30.300 0.011 0.000 1.182 57 R HN 0.432 nan 8.270 nan 0.000 0.479 58 K N 2.337 122.711 120.400 -0.043 0.000 2.419 58 K HA 0.080 4.400 4.320 0.000 0.000 0.282 58 K C -0.760 175.833 176.600 -0.011 0.000 1.056 58 K CA 0.297 56.550 56.287 -0.056 0.000 1.035 58 K CB 0.411 32.880 32.500 -0.052 0.000 0.921 58 K HN 0.690 nan 8.250 nan 0.000 0.472 59 A N 3.145 125.969 122.820 0.007 0.000 2.466 59 A HA 0.220 4.540 4.320 0.000 0.000 0.238 59 A C 0.034 177.631 177.584 0.021 0.000 1.074 59 A CA 0.201 52.292 52.037 0.091 0.000 0.774 59 A CB 0.312 19.432 19.000 0.201 0.000 1.015 59 A HN 0.671 nan 8.150 nan 0.000 0.498 60 S N 1.259 117.021 115.700 0.104 0.000 2.392 60 S HA 0.491 4.961 4.470 0.000 0.000 0.246 60 S C -1.097 173.592 174.600 0.149 0.000 0.999 60 S CA -0.256 57.942 58.200 -0.004 0.000 1.059 60 S CB -0.384 62.813 63.200 -0.005 0.000 1.194 60 S HN 1.526 nan 8.310 nan 0.000 0.421 61 W N 0.000 121.296 121.300 -0.007 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.342 57.345 -0.005 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