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 3kiq_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 0.000 177.599 177.584 0.025 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 R N -0.155 120.361 120.500 0.026 0.000 2.435 3 R HA 0.173 4.513 4.340 0.000 0.000 0.221 3 R C 1.470 177.791 176.300 0.035 0.000 0.885 3 R CA 1.005 57.123 56.100 0.030 0.000 1.018 3 R CB 0.160 30.475 30.300 0.024 0.000 1.259 3 R HN 0.357 nan 8.270 nan 0.000 0.597 4 K N 0.928 121.346 120.400 0.030 0.000 2.102 4 K HA 0.231 4.551 4.320 0.000 0.000 0.206 4 K C 1.479 178.099 176.600 0.033 0.000 1.031 4 K CA 1.519 57.824 56.287 0.029 0.000 0.962 4 K CB -0.352 32.161 32.500 0.022 0.000 0.811 4 K HN 0.080 nan 8.250 nan 0.000 0.453 5 A N 0.800 123.638 122.820 0.031 0.000 2.292 5 A HA 0.005 4.325 4.320 0.000 0.000 0.209 5 A C 1.597 179.210 177.584 0.047 0.000 1.209 5 A CA 0.976 53.033 52.037 0.032 0.000 0.746 5 A CB -0.714 18.302 19.000 0.028 0.000 0.764 5 A HN 0.368 nan 8.150 nan 0.000 0.492 6 L N -1.111 120.148 121.223 0.060 0.000 2.701 6 L HA 0.201 4.541 4.340 0.000 0.000 0.238 6 L C 1.971 178.912 176.870 0.119 0.000 1.106 6 L CA 0.362 55.260 54.840 0.096 0.000 0.898 6 L CB 0.120 42.233 42.059 0.090 0.000 1.188 6 L HN 0.644 nan 8.230 nan 0.000 0.508 7 I N -4.265 116.352 120.570 0.078 0.000 3.228 7 I HA 0.077 4.247 4.170 0.000 0.000 0.279 7 I C 1.955 178.089 176.117 0.028 0.000 1.221 7 I CA 0.431 61.771 61.300 0.065 0.000 1.458 7 I CB -0.012 38.019 38.000 0.053 0.000 1.105 7 I HN -0.000 nan 8.210 nan 0.000 0.445 8 E N 2.188 122.404 120.200 0.026 0.000 2.112 8 E HA -0.139 4.211 4.350 0.000 0.000 0.190 8 E C 1.903 178.500 176.600 -0.004 0.000 0.979 8 E CA 0.825 57.229 56.400 0.008 0.000 0.814 8 E CB -0.150 29.557 29.700 0.012 0.000 0.762 8 E HN 0.535 nan 8.360 nan 0.000 0.460 9 K N 0.773 121.182 120.400 0.015 0.000 2.362 9 K HA -0.002 4.318 4.320 0.000 0.000 0.200 9 K C 1.752 178.318 176.600 -0.056 0.000 1.046 9 K CA 0.827 57.119 56.287 0.008 0.000 0.952 9 K CB 0.108 32.644 32.500 0.060 0.000 0.753 9 K HN 0.022 nan 8.250 nan 0.000 0.466 10 A N 1.035 123.797 122.820 -0.097 0.000 2.030 10 A HA -0.007 4.313 4.320 0.000 0.000 0.215 10 A C 1.710 179.176 177.584 -0.196 0.000 1.164 10 A CA 0.477 52.337 52.037 -0.294 0.000 0.697 10 A CB -0.040 18.786 19.000 -0.290 0.000 0.827 10 A HN 0.115 nan 8.150 nan 0.000 0.457 11 K N 0.690 121.031 120.400 -0.100 0.000 1.985 11 K HA -0.076 4.244 4.320 0.000 0.000 0.210 11 K C 0.482 177.038 176.600 -0.073 0.000 1.047 11 K CA 0.803 57.048 56.287 -0.069 0.000 0.932 11 K CB -0.324 32.153 32.500 -0.038 0.000 0.716 11 K HN 0.451 nan 8.250 nan 0.000 0.439 12 R N 1.179 121.640 120.500 -0.065 0.000 2.491 12 R HA 0.072 4.412 4.340 0.000 0.000 0.283 12 R C 0.340 176.593 176.300 -0.079 0.000 1.072 12 R CA 0.209 56.273 56.100 -0.060 0.000 1.048 12 R CB 0.340 30.613 30.300 -0.045 0.000 0.983 12 R HN 0.028 nan 8.270 nan 0.000 0.450 13 T N 3.211 117.722 114.554 -0.072 0.000 3.258 13 T HA 0.132 4.482 4.350 0.000 0.000 0.259 13 T C -1.627 173.027 174.700 -0.076 0.000 0.963 13 T CA -0.972 61.083 62.100 -0.076 0.000 0.919 13 T CB -0.078 68.751 68.868 -0.065 0.000 1.110 13 T HN 0.548 nan 8.240 nan 0.000 0.550 14 P HA 0.127 nan 4.420 nan 0.000 0.278 14 P C -0.378 176.813 177.300 -0.181 0.000 1.270 14 P CA -0.309 62.720 63.100 -0.119 0.000 0.800 14 P CB 0.569 32.210 31.700 -0.098 0.000 1.142 15 K N -0.219 119.977 120.400 -0.340 0.000 4.105 15 K HA -0.205 4.115 4.320 0.000 0.000 0.491 15 K C -0.474 175.696 176.600 -0.716 0.000 1.203 15 K CA 0.841 56.642 56.287 -0.809 0.000 0.971 15 K CB -1.296 30.736 32.500 -0.781 0.000 1.886 15 K HN 0.384 nan 8.250 nan 0.000 0.269 16 F N -0.487 119.466 119.950 0.006 0.000 2.018 16 F HA -0.271 4.256 4.527 0.000 0.000 0.378 16 F C 1.357 177.162 175.800 0.008 0.000 1.141 16 F CA 1.041 59.046 58.000 0.009 0.000 1.229 16 F CB -0.661 38.348 39.000 0.014 0.000 1.948 16 F HN 0.655 nan 8.300 nan 0.000 0.731 17 K N 0.768 121.249 120.400 0.135 0.000 2.504 17 K HA 0.166 4.486 4.320 0.000 0.000 0.195 17 K C 1.307 177.964 176.600 0.095 0.000 1.036 17 K CA 1.181 57.513 56.287 0.076 0.000 0.984 17 K CB -0.145 32.384 32.500 0.048 0.000 0.788 17 K HN 0.621 nan 8.250 nan 0.000 0.488 18 V N -0.402 119.597 119.914 0.142 0.000 2.270 18 V HA -0.168 3.952 4.120 0.000 0.000 0.245 18 V C 2.051 178.227 176.094 0.137 0.000 1.043 18 V CA 1.027 63.398 62.300 0.120 0.000 1.014 18 V CB -0.809 31.077 31.823 0.105 0.000 0.645 18 V HN 0.233 nan 8.190 nan 0.000 0.447 19 R N 1.839 122.443 120.500 0.174 0.000 2.293 19 R HA 0.153 4.493 4.340 0.000 0.000 0.219 19 R C 1.498 177.903 176.300 0.175 0.000 1.091 19 R CA 0.878 57.103 56.100 0.208 0.000 1.004 19 R CB -0.689 29.739 30.300 0.214 0.000 0.865 19 R HN 0.598 nan 8.270 nan 0.000 0.469 20 A N 2.363 125.226 122.820 0.072 0.000 3.076 20 A HA 0.014 4.334 4.320 0.000 0.000 0.269 20 A C -0.172 177.402 177.584 -0.017 0.000 1.916 20 A CA -0.291 51.720 52.037 -0.042 0.000 1.492 20 A CB -1.142 17.844 19.000 -0.024 0.000 1.000 20 A HN 0.327 nan 8.150 nan 0.000 0.615 21 Y N 0.129 120.446 120.300 0.028 0.000 2.300 21 Y HA 0.546 5.096 4.550 0.000 0.000 0.328 21 Y C 0.978 176.892 175.900 0.024 0.000 1.270 21 Y CA -0.630 57.484 58.100 0.023 0.000 1.352 21 Y CB -0.279 38.193 38.460 0.021 0.000 1.286 21 Y HN 0.395 nan 8.280 nan 0.000 0.536 22 T N 0.055 114.725 114.554 0.193 0.000 2.667 22 T HA 0.470 4.820 4.350 0.000 0.000 0.305 22 T C -0.363 174.448 174.700 0.185 0.000 1.022 22 T CA -0.535 61.636 62.100 0.118 0.000 0.995 22 T CB 0.780 69.714 68.868 0.110 0.000 1.026 22 T HN 0.937 nan 8.240 nan 0.000 0.527 23 R N -0.721 119.853 120.500 0.124 0.000 4.200 23 R HA 0.285 4.625 4.340 0.000 0.000 0.288 23 R C -0.536 175.824 176.300 0.100 0.000 1.035 23 R CA -0.311 55.871 56.100 0.137 0.000 1.305 23 R CB -0.067 30.305 30.300 0.121 0.000 1.269 23 R HN 1.137 nan 8.270 nan 0.000 0.508 24 C N 3.291 122.655 119.300 0.107 0.000 2.740 24 C HA 0.055 4.515 4.460 0.000 0.000 0.399 24 C C 1.732 176.772 174.990 0.082 0.000 1.257 24 C CA 0.316 59.395 59.018 0.103 0.000 1.844 24 C CB -0.090 27.709 27.740 0.098 0.000 2.682 24 C HN 0.657 nan 8.230 nan 0.000 0.661 25 V N 5.410 125.373 119.914 0.082 0.000 2.426 25 V HA -0.027 4.093 4.120 0.000 0.000 0.242 25 V C 2.504 178.630 176.094 0.054 0.000 1.036 25 V CA 1.720 64.058 62.300 0.064 0.000 1.044 25 V CB -0.786 31.077 31.823 0.067 0.000 0.688 25 V HN 0.860 nan 8.190 nan 0.000 0.462 26 R N 0.511 121.046 120.500 0.057 0.000 2.078 26 R HA -0.053 4.287 4.340 0.000 0.000 0.224 26 R C 1.270 177.595 176.300 0.042 0.000 1.149 26 R CA 1.576 57.703 56.100 0.046 0.000 0.916 26 R CB -0.533 29.793 30.300 0.044 0.000 0.821 26 R HN 0.632 nan 8.270 nan 0.000 0.434 27 C N -0.466 118.861 119.300 0.046 0.000 2.350 27 C HA 0.604 5.064 4.460 0.000 0.000 0.348 27 C C 1.673 176.695 174.990 0.052 0.000 1.260 27 C CA -1.093 57.950 59.018 0.043 0.000 1.966 27 C CB 0.775 28.538 27.740 0.039 0.000 2.380 27 C HN 0.636 nan 8.230 nan 0.000 0.535 28 G N 1.575 110.406 108.800 0.051 0.000 2.780 28 G HA2 -0.094 3.866 3.960 0.000 0.000 0.205 28 G HA3 -0.094 3.866 3.960 0.000 0.000 0.205 28 G C 0.832 175.776 174.900 0.073 0.000 1.158 28 G CA -0.107 45.031 45.100 0.064 0.000 0.812 28 G HN 0.909 nan 8.290 nan 0.000 0.521 29 R N 0.573 121.111 120.500 0.064 0.000 2.955 29 R HA 0.064 4.404 4.340 0.000 0.000 0.334 29 R C 1.514 177.860 176.300 0.077 0.000 0.778 29 R CA 0.523 56.661 56.100 0.063 0.000 1.110 29 R CB -0.065 30.274 30.300 0.065 0.000 0.889 29 R HN 0.130 nan 8.270 nan 0.000 0.396 30 A N 5.412 128.271 122.820 0.065 0.000 1.975 30 A HA 0.067 4.387 4.320 0.000 0.000 0.215 30 A C 0.599 178.209 177.584 0.043 0.000 1.170 30 A CA 0.732 52.812 52.037 0.072 0.000 0.656 30 A CB 0.092 19.104 19.000 0.019 0.000 0.821 30 A HN 0.615 nan 8.150 nan 0.000 0.449 31 R N -0.527 119.987 120.500 0.024 0.000 2.486 31 R HA 0.424 4.764 4.340 0.000 0.000 0.286 31 R C -0.210 176.101 176.300 0.018 0.000 0.999 31 R CA 0.138 56.243 56.100 0.008 0.000 0.993 31 R CB 0.896 31.195 30.300 -0.002 0.000 1.084 31 R HN 0.266 nan 8.270 nan 0.000 0.487 32 S N 0.514 116.204 115.700 -0.016 0.000 3.578 32 S HA -0.120 4.350 4.470 0.000 0.000 0.449 32 S C -0.619 173.977 174.600 -0.006 0.000 0.853 32 S CA 0.213 58.386 58.200 -0.046 0.000 1.348 32 S CB -0.793 62.421 63.200 0.023 0.000 0.907 32 S HN 0.462 nan 8.310 nan 0.000 0.627 33 V N 2.433 122.312 119.914 -0.059 0.000 2.487 33 V HA 0.681 4.801 4.120 0.000 0.000 0.298 33 V C -0.472 175.622 176.094 0.001 0.000 1.028 33 V CA -1.034 61.308 62.300 0.071 0.000 0.860 33 V CB 1.127 33.011 31.823 0.102 0.000 0.991 33 V HN 0.392 nan 8.190 nan 0.000 0.427 34 Y N 4.891 125.270 120.300 0.131 0.000 2.477 34 Y HA 0.422 4.972 4.550 0.000 0.000 0.349 34 Y C 1.876 177.910 175.900 0.224 0.000 0.977 34 Y CA -0.970 57.236 58.100 0.178 0.000 1.214 34 Y CB 0.984 39.573 38.460 0.215 0.000 1.124 34 Y HN 0.796 nan 8.280 nan 0.000 0.521 35 R N 1.123 121.780 120.500 0.262 0.000 2.140 35 R HA -0.321 4.019 4.340 0.000 0.000 0.250 35 R C 1.642 178.090 176.300 0.248 0.000 1.150 35 R CA 2.163 58.385 56.100 0.204 0.000 0.966 35 R CB -1.030 29.349 30.300 0.132 0.000 0.869 35 R HN 0.569 nan 8.270 nan 0.000 0.445 36 F N 1.543 121.572 119.950 0.131 0.000 2.043 36 F HA -0.199 4.328 4.527 0.000 0.000 0.297 36 F C 1.789 177.567 175.800 -0.037 0.000 1.118 36 F CA 1.476 59.491 58.000 0.024 0.000 1.202 36 F CB -0.503 38.514 39.000 0.028 0.000 0.965 36 F HN -0.055 nan 8.300 nan 0.000 0.482 37 F N 0.480 120.790 119.950 0.600 0.000 2.780 37 F HA 0.237 4.764 4.527 0.000 0.000 0.299 37 F C 1.968 177.886 175.800 0.198 0.000 1.146 37 F CA 0.789 59.013 58.000 0.373 0.000 1.428 37 F CB -0.624 38.522 39.000 0.244 0.000 1.115 37 F HN 0.215 nan 8.300 nan 0.000 0.583 38 G N 1.347 110.352 108.800 0.342 0.000 2.258 38 G HA2 -0.296 3.664 3.960 0.000 0.000 0.274 38 G HA3 -0.296 3.664 3.960 0.000 0.000 0.274 38 G C 0.024 175.056 174.900 0.220 0.000 1.021 38 G CA 0.631 45.863 45.100 0.219 0.000 0.798 38 G HN 0.349 nan 8.290 nan 0.000 0.507 39 L N -1.784 119.609 121.223 0.283 0.000 2.251 39 L HA 0.730 5.070 4.340 0.000 0.000 0.244 39 L C 1.250 178.271 176.870 0.251 0.000 1.095 39 L CA -0.938 54.030 54.840 0.212 0.000 0.910 39 L CB 1.488 43.640 42.059 0.155 0.000 1.516 39 L HN 0.439 nan 8.230 nan 0.000 0.429 40 C N -1.246 118.160 119.300 0.178 0.000 2.380 40 C HA 0.485 4.945 4.460 0.000 0.000 0.393 40 C C 1.748 176.844 174.990 0.178 0.000 1.284 40 C CA -0.566 58.572 59.018 0.201 0.000 2.033 40 C CB 1.290 29.102 27.740 0.121 0.000 2.165 40 C HN 0.949 nan 8.230 nan 0.000 0.540 41 R N 0.610 121.242 120.500 0.220 0.000 2.075 41 R HA -0.036 4.304 4.340 0.000 0.000 0.232 41 R C 1.512 177.828 176.300 0.028 0.000 1.126 41 R CA 1.784 57.970 56.100 0.143 0.000 0.963 41 R CB -0.423 29.984 30.300 0.179 0.000 0.858 41 R HN 0.666 nan 8.270 nan 0.000 0.435 42 I N 1.236 121.828 120.570 0.037 0.000 2.206 42 I HA -0.176 3.994 4.170 0.000 0.000 0.239 42 I C 2.556 178.671 176.117 -0.002 0.000 1.078 42 I CA 0.465 61.773 61.300 0.012 0.000 1.367 42 I CB -1.430 36.580 38.000 0.016 0.000 1.078 42 I HN 0.285 nan 8.210 nan 0.000 0.413 43 C N 1.266 120.572 119.300 0.009 0.000 2.367 43 C HA -0.229 4.231 4.460 0.000 0.000 0.276 43 C C 2.900 177.872 174.990 -0.030 0.000 1.195 43 C CA 1.332 60.353 59.018 0.004 0.000 1.756 43 C CB -1.467 26.289 27.740 0.026 0.000 2.046 43 C HN 0.623 nan 8.230 nan 0.000 0.453 44 L N 1.964 123.141 121.223 -0.076 0.000 2.021 44 L HA -0.188 4.152 4.340 0.000 0.000 0.215 44 L C 2.497 179.264 176.870 -0.172 0.000 1.074 44 L CA 2.358 57.074 54.840 -0.207 0.000 0.760 44 L CB -1.177 40.654 42.059 -0.381 0.000 0.889 44 L HN 0.333 nan 8.230 nan 0.000 0.433 45 R N -0.559 119.885 120.500 -0.093 0.000 2.096 45 R HA -0.149 4.191 4.340 0.000 0.000 0.235 45 R C 2.226 178.602 176.300 0.126 0.000 1.127 45 R CA 1.705 57.812 56.100 0.012 0.000 0.968 45 R CB -0.173 30.149 30.300 0.036 0.000 0.861 45 R HN 0.648 nan 8.270 nan 0.000 0.440 46 E N 0.264 120.486 120.200 0.038 0.000 2.051 46 E HA -0.206 4.144 4.350 0.000 0.000 0.192 46 E C 2.096 178.733 176.600 0.061 0.000 0.991 46 E CA 1.405 57.825 56.400 0.034 0.000 0.799 46 E CB -0.103 29.596 29.700 -0.002 0.000 0.748 46 E HN 0.341 nan 8.360 nan 0.000 0.449 47 L N 0.792 122.027 121.223 0.019 0.000 1.976 47 L HA -0.168 4.172 4.340 0.000 0.000 0.209 47 L C 2.696 179.573 176.870 0.011 0.000 1.071 47 L CA 1.063 55.912 54.840 0.015 0.000 0.746 47 L CB -0.686 41.372 42.059 -0.002 0.000 0.890 47 L HN 0.126 nan 8.230 nan 0.000 0.432 48 A N -1.033 121.759 122.820 -0.047 0.000 2.054 48 A HA -0.277 4.043 4.320 0.000 0.000 0.223 48 A C 2.106 179.631 177.584 -0.099 0.000 1.169 48 A CA 1.807 53.786 52.037 -0.096 0.000 0.655 48 A CB -0.892 17.997 19.000 -0.185 0.000 0.812 48 A HN 0.506 nan 8.150 nan 0.000 0.462 49 H N -1.027 118.017 119.070 -0.044 0.000 2.448 49 H HA 0.068 4.624 4.556 0.000 0.000 0.292 49 H C 1.825 177.143 175.328 -0.016 0.000 1.035 49 H CA 1.355 57.386 56.048 -0.028 0.000 1.349 49 H CB 0.120 29.865 29.762 -0.029 0.000 1.425 49 H HN 0.549 nan 8.280 nan 0.000 0.539 50 K N -0.436 120.025 120.400 0.101 0.000 2.167 50 K HA -0.012 4.308 4.320 0.000 0.000 0.203 50 K C 1.372 177.994 176.600 0.036 0.000 1.052 50 K CA 0.822 57.144 56.287 0.059 0.000 0.956 50 K CB 0.565 33.093 32.500 0.045 0.000 0.735 50 K HN 0.400 nan 8.250 nan 0.000 0.451 51 G N 0.696 109.511 108.800 0.025 0.000 2.352 51 G HA2 -0.265 3.695 3.960 0.000 0.000 0.204 51 G HA3 -0.265 3.695 3.960 0.000 0.000 0.204 51 G C 0.515 175.434 174.900 0.032 0.000 1.004 51 G CA -0.088 45.024 45.100 0.019 0.000 0.648 51 G HN 0.276 nan 8.290 nan 0.000 0.491 52 Q N 0.180 120.002 119.800 0.038 0.000 2.658 52 Q HA 0.179 4.519 4.340 0.000 0.000 0.219 52 Q C 0.322 176.370 176.000 0.079 0.000 0.966 52 Q CA 0.513 56.346 55.803 0.051 0.000 0.988 52 Q CB -0.182 28.585 28.738 0.048 0.000 0.999 52 Q HN 0.531 nan 8.270 nan 0.000 0.591 53 L N 1.354 122.627 121.223 0.084 0.000 2.353 53 L HA 0.382 4.722 4.340 0.000 0.000 0.270 53 L C -2.349 174.605 176.870 0.140 0.000 1.003 53 L CA -2.255 52.678 54.840 0.156 0.000 0.862 53 L CB 1.401 43.544 42.059 0.139 0.000 1.221 53 L HN -0.169 nan 8.230 nan 0.000 0.430 54 P HA 0.037 nan 4.420 nan 0.000 0.262 54 P C 0.947 178.311 177.300 0.106 0.000 1.182 54 P CA 0.903 64.060 63.100 0.095 0.000 0.761 54 P CB 0.910 32.655 31.700 0.076 0.000 0.795 55 G N 1.874 110.716 108.800 0.069 0.000 2.609 55 G HA2 -0.318 3.642 3.960 0.000 0.000 0.235 55 G HA3 -0.318 3.642 3.960 0.000 0.000 0.235 55 G C 0.252 175.186 174.900 0.057 0.000 1.177 55 G CA 0.222 45.358 45.100 0.060 0.000 0.707 55 G HN 0.576 nan 8.290 nan 0.000 0.513 56 V N 2.832 122.801 119.914 0.091 0.000 2.506 56 V HA 0.341 4.461 4.120 0.000 0.000 0.296 56 V C 0.925 177.019 176.094 -0.001 0.000 1.004 56 V CA 1.493 63.826 62.300 0.055 0.000 1.150 56 V CB 0.542 32.409 31.823 0.073 0.000 0.911 56 V HN 0.733 nan 8.190 nan 0.000 0.476 57 R N 4.127 124.616 120.500 -0.018 0.000 2.905 57 R HA 0.429 4.769 4.340 0.000 0.000 0.260 57 R C -0.350 175.921 176.300 -0.049 0.000 1.086 57 R CA -1.168 54.913 56.100 -0.032 0.000 0.978 57 R CB 1.140 31.435 30.300 -0.009 0.000 1.215 57 R HN 0.410 nan 8.270 nan 0.000 0.480 58 K N 1.881 122.248 120.400 -0.055 0.000 2.294 58 K HA 0.181 4.501 4.320 0.000 0.000 0.288 58 K C -0.668 175.937 176.600 0.008 0.000 1.072 58 K CA 0.144 56.398 56.287 -0.055 0.000 0.960 58 K CB 0.334 32.794 32.500 -0.067 0.000 1.043 58 K HN 0.652 nan 8.250 nan 0.000 0.455 59 A N 2.535 125.383 122.820 0.047 0.000 2.429 59 A HA 0.258 4.578 4.320 0.000 0.000 0.242 59 A C 0.056 177.743 177.584 0.172 0.000 1.088 59 A CA 0.156 52.286 52.037 0.155 0.000 0.784 59 A CB 0.332 19.492 19.000 0.266 0.000 1.038 59 A HN 0.654 nan 8.150 nan 0.000 0.501 60 S N -0.018 115.864 115.700 0.303 0.000 2.551 60 S HA 0.466 4.936 4.470 0.000 0.000 0.325 60 S C -1.187 173.606 174.600 0.322 0.000 0.963 60 S CA 0.070 58.377 58.200 0.177 0.000 0.876 60 S CB -0.481 62.759 63.200 0.066 0.000 1.132 60 S HN 1.813 nan 8.310 nan 0.000 0.458 61 W N 0.000 121.294 121.300 -0.010 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.341 57.345 -0.007 0.000 1.226 61 W CB 0.000 29.456 29.460 -0.007 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535