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 3i9b_1_Q 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 0.000 177.604 177.584 0.033 0.000 1.274 2 A CA 0.000 52.054 52.037 0.029 0.000 0.836 2 A CB 0.000 19.015 19.000 0.025 0.000 0.831 3 R N -0.717 119.803 120.500 0.032 0.000 2.562 3 R HA 0.223 4.563 4.340 0.000 0.000 0.191 3 R C 1.668 177.989 176.300 0.036 0.000 0.835 3 R CA 1.016 57.137 56.100 0.035 0.000 1.036 3 R CB 0.114 30.430 30.300 0.027 0.000 1.437 3 R HN 0.195 nan 8.270 nan 0.000 0.654 4 K N 0.696 121.114 120.400 0.029 0.000 2.067 4 K HA 0.204 4.524 4.320 0.000 0.000 0.203 4 K C 1.238 177.855 176.600 0.027 0.000 1.048 4 K CA 1.414 57.716 56.287 0.026 0.000 0.954 4 K CB 0.065 32.577 32.500 0.019 0.000 0.737 4 K HN 0.164 nan 8.250 nan 0.000 0.444 5 A N 0.256 123.093 122.820 0.027 0.000 2.268 5 A HA 0.184 4.504 4.320 0.000 0.000 0.221 5 A C 1.229 178.837 177.584 0.040 0.000 1.287 5 A CA 0.400 52.454 52.037 0.028 0.000 0.902 5 A CB -0.444 18.571 19.000 0.024 0.000 0.877 5 A HN 0.396 nan 8.150 nan 0.000 0.487 6 L N -1.391 119.863 121.223 0.051 0.000 3.467 6 L HA 0.288 4.628 4.340 0.000 0.000 0.315 6 L C 1.448 178.375 176.870 0.095 0.000 1.184 6 L CA 0.191 55.079 54.840 0.081 0.000 1.124 6 L CB 0.334 42.448 42.059 0.092 0.000 1.585 6 L HN 0.537 nan 8.230 nan 0.000 0.617 7 I N -3.250 117.361 120.570 0.067 0.000 3.564 7 I HA 0.022 4.192 4.170 0.000 0.000 0.294 7 I C 1.842 177.975 176.117 0.027 0.000 1.289 7 I CA 0.494 61.831 61.300 0.062 0.000 1.325 7 I CB -0.025 38.004 38.000 0.049 0.000 1.039 7 I HN 0.133 nan 8.210 nan 0.000 0.474 8 E N 2.713 122.926 120.200 0.021 0.000 2.014 8 E HA -0.126 4.224 4.350 0.000 0.000 0.190 8 E C 1.908 178.488 176.600 -0.034 0.000 0.980 8 E CA 1.515 57.914 56.400 -0.002 0.000 0.807 8 E CB -0.045 29.659 29.700 0.007 0.000 0.770 8 E HN 0.397 nan 8.360 nan 0.000 0.451 9 K N 0.013 120.394 120.400 -0.032 0.000 2.589 9 K HA -0.038 4.282 4.320 0.000 0.000 0.195 9 K C 1.573 178.018 176.600 -0.258 0.000 1.040 9 K CA 0.648 56.880 56.287 -0.091 0.000 0.950 9 K CB -0.004 32.481 32.500 -0.024 0.000 0.781 9 K HN 0.161 nan 8.250 nan 0.000 0.486 10 A N 0.897 123.575 122.820 -0.237 0.000 2.081 10 A HA -0.012 4.308 4.320 0.000 0.000 0.214 10 A C 1.851 179.326 177.584 -0.181 0.000 1.158 10 A CA 0.868 52.704 52.037 -0.334 0.000 0.724 10 A CB 0.195 19.115 19.000 -0.135 0.000 0.826 10 A HN 0.042 nan 8.150 nan 0.000 0.463 11 K N -0.614 119.721 120.400 -0.109 0.000 2.447 11 K HA 0.247 4.567 4.320 0.000 0.000 0.205 11 K C 1.301 177.863 176.600 -0.063 0.000 1.059 11 K CA 0.270 56.516 56.287 -0.068 0.000 1.065 11 K CB -0.023 32.455 32.500 -0.036 0.000 0.885 11 K HN 0.355 nan 8.250 nan 0.000 0.545 12 R N -0.065 120.387 120.500 -0.080 0.000 2.221 12 R HA 0.024 4.364 4.340 0.000 0.000 0.195 12 R C -0.231 176.025 176.300 -0.074 0.000 0.956 12 R CA 1.106 57.168 56.100 -0.063 0.000 1.064 12 R CB -0.040 30.229 30.300 -0.051 0.000 1.049 12 R HN 0.193 nan 8.270 nan 0.000 0.534 13 T N 1.077 115.565 114.554 -0.109 0.000 2.542 13 T HA -0.134 4.216 4.350 0.000 0.000 0.429 13 T C -1.670 172.990 174.700 -0.066 0.000 0.776 13 T CA 0.307 62.342 62.100 -0.108 0.000 3.782 13 T CB -1.182 67.611 68.868 -0.125 0.000 0.753 13 T HN 0.370 nan 8.240 nan 0.000 0.254 14 P HA 0.244 nan 4.420 nan 0.000 0.322 14 P C 0.199 177.448 177.300 -0.085 0.000 1.414 14 P CA -0.382 62.676 63.100 -0.069 0.000 0.876 14 P CB 0.168 31.824 31.700 -0.073 0.000 2.176 15 K N -0.116 120.189 120.400 -0.158 0.000 2.411 15 K HA -0.206 4.114 4.320 0.000 0.000 0.253 15 K C -0.735 175.731 176.600 -0.223 0.000 1.049 15 K CA 0.498 56.583 56.287 -0.337 0.000 1.111 15 K CB -1.655 30.664 32.500 -0.301 0.000 0.795 15 K HN 0.261 nan 8.250 nan 0.000 0.468 16 F N 0.345 120.298 119.950 0.004 0.000 1.949 16 F HA -0.321 4.206 4.527 0.000 0.000 0.374 16 F C 1.352 177.156 175.800 0.006 0.000 1.080 16 F CA 1.357 59.361 58.000 0.008 0.000 1.203 16 F CB -0.648 38.361 39.000 0.015 0.000 1.952 16 F HN 0.717 nan 8.300 nan 0.000 0.717 17 K N -0.164 120.358 120.400 0.203 0.000 2.361 17 K HA 0.279 4.599 4.320 0.000 0.000 0.196 17 K C 1.197 177.858 176.600 0.101 0.000 1.039 17 K CA 1.143 57.495 56.287 0.108 0.000 1.001 17 K CB 0.042 32.586 32.500 0.074 0.000 0.795 17 K HN 0.567 nan 8.250 nan 0.000 0.495 18 V N -1.481 118.505 119.914 0.121 0.000 3.052 18 V HA 0.131 4.251 4.120 0.000 0.000 0.254 18 V C 1.863 178.030 176.094 0.121 0.000 1.100 18 V CA 0.367 62.722 62.300 0.091 0.000 1.112 18 V CB -0.532 31.319 31.823 0.048 0.000 0.738 18 V HN 0.173 nan 8.190 nan 0.000 0.469 19 R N 1.297 121.895 120.500 0.163 0.000 2.316 19 R HA 0.346 4.686 4.340 0.000 0.000 0.202 19 R C 0.959 177.375 176.300 0.193 0.000 1.029 19 R CA 0.638 56.856 56.100 0.197 0.000 1.018 19 R CB -0.120 30.324 30.300 0.240 0.000 0.888 19 R HN 0.605 nan 8.270 nan 0.000 0.471 20 A N 1.316 124.203 122.820 0.111 0.000 2.309 20 A HA 0.342 4.662 4.320 0.000 0.000 0.290 20 A C -0.553 177.069 177.584 0.063 0.000 1.206 20 A CA -0.455 51.578 52.037 -0.006 0.000 0.850 20 A CB -0.031 18.959 19.000 -0.017 0.000 1.118 20 A HN 0.272 nan 8.150 nan 0.000 0.523 21 Y N 0.398 120.720 120.300 0.037 0.000 2.659 21 Y HA 0.787 5.337 4.550 -0.000 0.000 0.333 21 Y C 0.793 176.714 175.900 0.035 0.000 1.064 21 Y CA -0.573 57.548 58.100 0.034 0.000 1.141 21 Y CB 0.243 38.723 38.460 0.033 0.000 1.316 21 Y HN 0.631 nan 8.280 nan 0.000 0.509 22 T N -0.583 114.124 114.554 0.254 0.000 2.889 22 T HA 0.666 5.016 4.350 0.000 0.000 0.340 22 T C -0.281 174.559 174.700 0.232 0.000 1.145 22 T CA -0.166 62.034 62.100 0.166 0.000 0.986 22 T CB 0.905 69.861 68.868 0.146 0.000 1.461 22 T HN 0.977 nan 8.240 nan 0.000 0.541 23 R N -2.416 118.186 120.500 0.169 0.000 3.139 23 R HA 0.390 4.730 4.340 0.000 0.000 0.287 23 R C -1.585 174.787 176.300 0.119 0.000 0.978 23 R CA -0.435 55.764 56.100 0.164 0.000 0.837 23 R CB 0.243 30.631 30.300 0.146 0.000 1.330 23 R HN 1.022 nan 8.270 nan 0.000 0.527 24 C N 1.105 120.466 119.300 0.103 0.000 2.520 24 C HA 0.654 5.114 4.460 0.000 0.000 0.376 24 C C 1.155 176.186 174.990 0.068 0.000 1.268 24 C CA -0.081 58.986 59.018 0.082 0.000 2.414 24 C CB 0.740 28.519 27.740 0.065 0.000 2.521 24 C HN 0.488 nan 8.230 nan 0.000 0.618 25 V N 2.893 122.842 119.914 0.058 0.000 3.250 25 V HA 0.176 4.296 4.120 0.000 0.000 0.240 25 V C 2.235 178.350 176.094 0.036 0.000 1.275 25 V CA 0.621 62.949 62.300 0.047 0.000 1.206 25 V CB -0.564 31.288 31.823 0.050 0.000 0.976 25 V HN 0.875 nan 8.190 nan 0.000 0.467 26 R N 0.090 120.610 120.500 0.033 0.000 2.275 26 R HA 0.025 4.365 4.340 0.000 0.000 0.199 26 R C 0.913 177.225 176.300 0.020 0.000 0.989 26 R CA 1.236 57.349 56.100 0.022 0.000 1.016 26 R CB 0.191 30.498 30.300 0.012 0.000 0.918 26 R HN 0.742 nan 8.270 nan 0.000 0.473 27 C N -5.455 113.861 119.300 0.027 0.000 3.436 27 C HA 0.726 5.186 4.460 0.000 0.000 0.347 27 C C 1.314 176.326 174.990 0.037 0.000 4.346 27 C CA -0.134 58.901 59.018 0.027 0.000 1.422 27 C CB 0.980 28.733 27.740 0.023 0.000 4.900 27 C HN 0.107 nan 8.230 nan 0.000 0.490 28 G N -0.537 108.288 108.800 0.041 0.000 2.958 28 G HA2 0.327 4.287 3.960 0.000 0.000 0.225 28 G HA3 0.327 4.287 3.960 0.000 0.000 0.225 28 G C 0.369 175.308 174.900 0.065 0.000 1.036 28 G CA -0.214 44.919 45.100 0.054 0.000 0.880 28 G HN 0.818 nan 8.290 nan 0.000 0.557 29 R N 1.117 121.650 120.500 0.055 0.000 2.839 29 R HA 0.031 4.371 4.340 0.000 0.000 0.261 29 R C 1.036 177.381 176.300 0.075 0.000 0.824 29 R CA 0.742 56.877 56.100 0.057 0.000 1.091 29 R CB 0.228 30.562 30.300 0.056 0.000 0.908 29 R HN 0.191 nan 8.270 nan 0.000 0.408 30 A N 5.344 128.196 122.820 0.054 0.000 2.545 30 A HA 0.291 4.611 4.320 0.000 0.000 0.277 30 A C -0.011 177.586 177.584 0.022 0.000 1.301 30 A CA -0.104 51.957 52.037 0.040 0.000 0.935 30 A CB 0.133 19.118 19.000 -0.024 0.000 1.093 30 A HN 0.629 nan 8.150 nan 0.000 0.519 31 R N -0.637 119.892 120.500 0.049 0.000 2.739 31 R HA 0.407 4.747 4.340 0.000 0.000 0.271 31 R C -0.325 176.030 176.300 0.091 0.000 1.010 31 R CA 0.003 56.134 56.100 0.051 0.000 0.897 31 R CB 1.552 31.872 30.300 0.033 0.000 1.236 31 R HN 0.663 nan 8.270 nan 0.000 0.466 32 S N -0.819 114.943 115.700 0.102 0.000 3.255 32 S HA -0.136 4.334 4.470 0.000 0.000 0.358 32 S C -0.335 174.426 174.600 0.268 0.000 0.915 32 S CA 0.072 58.376 58.200 0.173 0.000 1.335 32 S CB -1.451 61.862 63.200 0.188 0.000 0.938 32 S HN 0.303 nan 8.310 nan 0.000 0.550 33 V N 3.912 123.972 119.914 0.244 0.000 2.334 33 V HA 0.375 4.495 4.120 0.000 0.000 0.281 33 V C -0.180 176.129 176.094 0.360 0.000 1.016 33 V CA -0.841 61.633 62.300 0.291 0.000 0.832 33 V CB 0.735 32.671 31.823 0.189 0.000 0.999 33 V HN 0.612 nan 8.190 nan 0.000 0.439 34 Y N 5.526 125.910 120.300 0.139 0.000 2.584 34 Y HA 0.171 4.721 4.550 0.000 0.000 0.351 34 Y C 1.832 177.846 175.900 0.190 0.000 1.030 34 Y CA -0.873 57.330 58.100 0.171 0.000 1.332 34 Y CB 0.136 38.740 38.460 0.240 0.000 1.148 34 Y HN 0.696 nan 8.280 nan 0.000 0.528 35 R N 1.408 122.049 120.500 0.235 0.000 2.134 35 R HA -0.323 4.017 4.340 0.000 0.000 0.248 35 R C 1.671 178.084 176.300 0.188 0.000 1.143 35 R CA 2.095 58.295 56.100 0.167 0.000 0.957 35 R CB -1.108 29.248 30.300 0.094 0.000 0.867 35 R HN 0.511 nan 8.270 nan 0.000 0.441 36 F N 1.426 121.399 119.950 0.039 0.000 2.008 36 F HA -0.250 4.277 4.527 -0.000 0.000 0.297 36 F C 2.018 177.759 175.800 -0.099 0.000 1.156 36 F CA 1.718 59.663 58.000 -0.092 0.000 1.191 36 F CB -0.657 38.223 39.000 -0.199 0.000 0.955 36 F HN -0.072 nan 8.300 nan 0.000 0.497 37 F N 0.416 120.735 119.950 0.615 0.000 2.186 37 F HA 0.118 4.645 4.527 0.000 0.000 0.299 37 F C 2.304 178.207 175.800 0.172 0.000 1.090 37 F CA 1.439 59.656 58.000 0.362 0.000 1.307 37 F CB -1.061 38.079 39.000 0.232 0.000 1.019 37 F HN 0.301 nan 8.300 nan 0.000 0.489 38 G N 0.332 109.339 108.800 0.346 0.000 2.132 38 G HA2 -0.254 3.706 3.960 0.000 0.000 0.234 38 G HA3 -0.254 3.706 3.960 0.000 0.000 0.234 38 G C -0.033 174.977 174.900 0.182 0.000 0.989 38 G CA 0.265 45.492 45.100 0.212 0.000 0.676 38 G HN 0.316 nan 8.290 nan 0.000 0.522 39 L N -0.880 120.462 121.223 0.199 0.000 2.250 39 L HA 0.751 5.091 4.340 0.000 0.000 0.252 39 L C 1.299 178.225 176.870 0.094 0.000 1.054 39 L CA -1.009 53.897 54.840 0.109 0.000 0.856 39 L CB 1.681 43.764 42.059 0.041 0.000 1.443 39 L HN 0.459 nan 8.230 nan 0.000 0.427 40 C N -1.238 118.089 119.300 0.045 0.000 2.362 40 C HA 0.431 4.891 4.460 0.000 0.000 0.363 40 C C 1.789 176.743 174.990 -0.060 0.000 1.220 40 C CA -0.723 58.322 59.018 0.044 0.000 2.379 40 C CB 0.981 28.751 27.740 0.051 0.000 2.351 40 C HN 0.964 nan 8.230 nan 0.000 0.582 41 R N 0.980 121.447 120.500 -0.055 0.000 2.170 41 R HA -0.136 4.204 4.340 0.000 0.000 0.242 41 R C 1.345 177.585 176.300 -0.100 0.000 1.145 41 R CA 1.933 57.953 56.100 -0.135 0.000 0.984 41 R CB -0.464 29.827 30.300 -0.015 0.000 0.869 41 R HN 0.710 nan 8.270 nan 0.000 0.455 42 I N 0.941 121.483 120.570 -0.047 0.000 2.206 42 I HA -0.191 3.979 4.170 0.000 0.000 0.239 42 I C 2.510 178.600 176.117 -0.044 0.000 1.078 42 I CA 0.537 61.819 61.300 -0.031 0.000 1.367 42 I CB -1.351 36.644 38.000 -0.008 0.000 1.078 42 I HN 0.303 nan 8.210 nan 0.000 0.413 43 C N 0.911 120.184 119.300 -0.045 0.000 2.413 43 C HA -0.182 4.278 4.460 0.000 0.000 0.277 43 C C 2.877 177.804 174.990 -0.104 0.000 1.228 43 C CA 0.859 59.847 59.018 -0.050 0.000 1.731 43 C CB -1.284 26.437 27.740 -0.032 0.000 2.042 43 C HN 0.583 nan 8.230 nan 0.000 0.468 44 L N 2.115 123.236 121.223 -0.170 0.000 2.089 44 L HA -0.194 4.146 4.340 0.000 0.000 0.213 44 L C 2.541 179.242 176.870 -0.282 0.000 1.079 44 L CA 2.259 56.910 54.840 -0.315 0.000 0.758 44 L CB -1.011 40.784 42.059 -0.440 0.000 0.891 44 L HN 0.368 nan 8.230 nan 0.000 0.433 45 R N -0.483 119.912 120.500 -0.174 0.000 2.070 45 R HA -0.179 4.161 4.340 0.000 0.000 0.233 45 R C 2.164 178.480 176.300 0.026 0.000 1.137 45 R CA 1.853 57.899 56.100 -0.091 0.000 0.945 45 R CB -0.309 29.986 30.300 -0.007 0.000 0.845 45 R HN 0.579 nan 8.270 nan 0.000 0.430 46 E N 0.700 120.929 120.200 0.048 0.000 2.005 46 E HA -0.222 4.128 4.350 0.000 0.000 0.198 46 E C 2.140 178.777 176.600 0.061 0.000 1.010 46 E CA 1.876 58.337 56.400 0.101 0.000 0.825 46 E CB -0.291 29.423 29.700 0.024 0.000 0.769 46 E HN 0.278 nan 8.360 nan 0.000 0.456 47 L N 0.791 121.995 121.223 -0.031 0.000 2.034 47 L HA -0.351 3.989 4.340 0.000 0.000 0.217 47 L C 2.610 179.430 176.870 -0.085 0.000 1.077 47 L CA 1.303 56.108 54.840 -0.058 0.000 0.769 47 L CB -0.833 41.165 42.059 -0.102 0.000 0.890 47 L HN 0.234 nan 8.230 nan 0.000 0.435 48 A N -0.377 122.337 122.820 -0.178 0.000 1.870 48 A HA -0.312 4.008 4.320 0.000 0.000 0.219 48 A C 2.085 179.544 177.584 -0.208 0.000 1.224 48 A CA 2.245 54.127 52.037 -0.258 0.000 0.650 48 A CB -1.215 17.543 19.000 -0.403 0.000 0.836 48 A HN 0.536 nan 8.150 nan 0.000 0.454 49 H N -0.228 118.805 119.070 -0.062 0.000 2.426 49 H HA -0.076 4.480 4.556 0.000 0.000 0.298 49 H C 1.212 176.522 175.328 -0.030 0.000 1.107 49 H CA 1.529 57.553 56.048 -0.039 0.000 1.298 49 H CB -0.120 29.621 29.762 -0.035 0.000 1.377 49 H HN 0.374 nan 8.280 nan 0.000 0.519 50 K N 0.333 120.777 120.400 0.074 0.000 2.551 50 K HA 0.003 4.323 4.320 0.000 0.000 0.192 50 K C 1.344 177.952 176.600 0.014 0.000 1.027 50 K CA 0.557 56.867 56.287 0.037 0.000 1.059 50 K CB -0.147 32.367 32.500 0.024 0.000 0.831 50 K HN 0.507 nan 8.250 nan 0.000 0.508 51 G N 1.764 110.563 108.800 -0.002 0.000 2.216 51 G HA2 -0.362 3.598 3.960 0.000 0.000 0.269 51 G HA3 -0.362 3.598 3.960 0.000 0.000 0.269 51 G C 0.619 175.521 174.900 0.004 0.000 0.981 51 G CA 0.714 45.813 45.100 -0.002 0.000 0.658 51 G HN 0.499 nan 8.290 nan 0.000 0.539 52 Q N -0.647 119.153 119.800 0.000 0.000 2.408 52 Q HA 0.395 4.735 4.340 0.000 0.000 0.214 52 Q C 0.387 176.398 176.000 0.019 0.000 0.957 52 Q CA 0.315 56.124 55.803 0.010 0.000 0.965 52 Q CB 0.079 28.821 28.738 0.006 0.000 0.991 52 Q HN 0.554 nan 8.270 nan 0.000 0.505 53 L N 1.168 122.402 121.223 0.018 0.000 2.446 53 L HA 0.416 4.756 4.340 0.000 0.000 0.268 53 L C -2.466 174.462 176.870 0.097 0.000 0.975 53 L CA -2.177 52.701 54.840 0.062 0.000 0.848 53 L CB 2.030 44.069 42.059 -0.032 0.000 1.225 53 L HN -0.118 nan 8.230 nan 0.000 0.410 54 P HA 0.150 nan 4.420 nan 0.000 0.267 54 P C 0.852 178.236 177.300 0.139 0.000 1.205 54 P CA 0.569 63.742 63.100 0.121 0.000 0.765 54 P CB 0.994 32.765 31.700 0.120 0.000 0.828 55 G N 1.576 110.428 108.800 0.088 0.000 2.302 55 G HA2 -0.269 3.691 3.960 0.000 0.000 0.263 55 G HA3 -0.269 3.691 3.960 0.000 0.000 0.263 55 G C 0.276 175.213 174.900 0.062 0.000 0.995 55 G CA 0.179 45.322 45.100 0.072 0.000 0.622 55 G HN 0.543 nan 8.290 nan 0.000 0.538 56 V N 1.285 121.247 119.914 0.080 0.000 2.572 56 V HA 0.613 4.733 4.120 0.000 0.000 0.291 56 V C 0.747 176.836 176.094 -0.009 0.000 1.039 56 V CA 0.740 63.061 62.300 0.035 0.000 1.055 56 V CB 1.305 33.124 31.823 -0.007 0.000 0.969 56 V HN 0.661 nan 8.190 nan 0.000 0.482 57 R N 2.705 123.193 120.500 -0.021 0.000 2.716 57 R HA 0.331 4.671 4.340 0.000 0.000 0.271 57 R C -1.049 175.242 176.300 -0.015 0.000 1.028 57 R CA -1.039 55.050 56.100 -0.019 0.000 0.883 57 R CB 1.356 31.656 30.300 0.001 0.000 1.250 57 R HN 0.491 nan 8.270 nan 0.000 0.465 58 K N 1.389 121.787 120.400 -0.002 0.000 2.412 58 K HA 0.129 4.449 4.320 0.000 0.000 0.284 58 K C -0.463 176.177 176.600 0.067 0.000 1.046 58 K CA 0.278 56.578 56.287 0.023 0.000 0.999 58 K CB 1.095 33.613 32.500 0.029 0.000 0.941 58 K HN 0.654 nan 8.250 nan 0.000 0.474 59 A N 3.926 126.812 122.820 0.110 0.000 3.029 59 A HA 0.063 4.383 4.320 0.000 0.000 0.251 59 A C 0.047 177.838 177.584 0.345 0.000 1.749 59 A CA -0.149 52.016 52.037 0.214 0.000 1.386 59 A CB -0.477 18.688 19.000 0.275 0.000 1.043 59 A HN 0.526 nan 8.150 nan 0.000 0.638 60 S N 0.926 116.757 115.700 0.218 0.000 2.498 60 S HA 0.413 4.883 4.470 0.000 0.000 0.281 60 S C -0.382 174.410 174.600 0.320 0.000 1.265 60 S CA 0.093 58.406 58.200 0.187 0.000 1.071 60 S CB -0.241 63.022 63.200 0.104 0.000 0.894 60 S HN 0.991 nan 8.310 nan 0.000 0.491 61 W N 0.000 121.301 121.300 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 57.346 57.345 0.002 0.000 1.226 61 W CB 0.000 29.461 29.460 0.001 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535