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 1hnw_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 52.064 52.037 0.046 0.000 0.836 2 A CB 0.000 19.025 19.000 0.041 0.000 0.831 3 R N 1.027 121.552 120.500 0.041 0.000 2.349 3 R HA 0.477 4.817 4.340 0.000 0.000 0.299 3 R C 1.183 177.503 176.300 0.034 0.000 1.027 3 R CA -0.575 55.545 56.100 0.033 0.000 0.958 3 R CB 1.221 31.540 30.300 0.032 0.000 1.047 3 R HN 0.585 nan 8.270 nan 0.000 0.468 4 K N 1.832 122.248 120.400 0.025 0.000 2.052 4 K HA -0.318 4.002 4.320 0.000 0.000 0.215 4 K C 1.937 178.552 176.600 0.025 0.000 1.053 4 K CA 2.301 58.601 56.287 0.022 0.000 0.934 4 K CB -0.277 32.233 32.500 0.016 0.000 0.717 4 K HN 0.733 nan 8.250 nan 0.000 0.450 5 A N 1.203 124.039 122.820 0.027 0.000 1.927 5 A HA -0.188 4.132 4.320 0.000 0.000 0.220 5 A C 1.939 179.551 177.584 0.046 0.000 1.185 5 A CA 1.482 53.538 52.037 0.031 0.000 0.639 5 A CB -0.638 18.381 19.000 0.030 0.000 0.820 5 A HN 0.293 nan 8.150 nan 0.000 0.451 6 L N -0.266 120.992 121.223 0.058 0.000 2.610 6 L HA 0.102 4.442 4.340 0.000 0.000 0.232 6 L C 0.265 177.192 176.870 0.094 0.000 1.149 6 L CA 0.241 55.139 54.840 0.096 0.000 0.872 6 L CB -0.208 41.916 42.059 0.107 0.000 0.992 6 L HN 0.387 nan 8.230 nan 0.000 0.447 7 I N 0.338 120.934 120.570 0.044 0.000 3.261 7 I HA 0.005 4.175 4.170 0.000 0.000 0.341 7 I C 1.234 177.342 176.117 -0.015 0.000 1.355 7 I CA 0.160 61.462 61.300 0.004 0.000 1.070 7 I CB 0.038 38.041 38.000 0.004 0.000 1.742 7 I HN 0.267 nan 8.210 nan 0.000 0.498 8 E N 1.297 121.493 120.200 -0.006 0.000 2.476 8 E HA -0.003 4.347 4.350 0.000 0.000 0.196 8 E C 1.583 178.151 176.600 -0.053 0.000 1.029 8 E CA -0.273 56.123 56.400 -0.007 0.000 0.896 8 E CB 0.314 30.033 29.700 0.031 0.000 1.012 8 E HN 0.235 nan 8.360 nan 0.000 0.475 9 K N 2.032 122.346 120.400 -0.144 0.000 2.009 9 K HA -0.091 4.229 4.320 0.000 0.000 0.210 9 K C 1.767 178.266 176.600 -0.167 0.000 1.049 9 K CA 1.644 57.754 56.287 -0.294 0.000 0.929 9 K CB -0.450 31.731 32.500 -0.532 0.000 0.714 9 K HN 0.218 nan 8.250 nan 0.000 0.440 10 A N 1.298 124.048 122.820 -0.118 0.000 2.248 10 A HA -0.100 4.220 4.320 0.000 0.000 0.210 10 A C 1.805 179.359 177.584 -0.050 0.000 1.174 10 A CA 1.009 53.001 52.037 -0.075 0.000 0.750 10 A CB -0.468 18.499 19.000 -0.056 0.000 0.780 10 A HN 0.431 nan 8.150 nan 0.000 0.478 11 K N -0.495 119.877 120.400 -0.046 0.000 2.555 11 K HA -0.105 4.215 4.320 0.000 0.000 0.193 11 K C 0.982 177.569 176.600 -0.022 0.000 1.032 11 K CA 0.240 56.512 56.287 -0.025 0.000 1.004 11 K CB -0.147 32.345 32.500 -0.012 0.000 0.804 11 K HN 0.305 nan 8.250 nan 0.000 0.496 12 R N -1.053 119.430 120.500 -0.029 0.000 3.176 12 R HA -0.198 4.142 4.340 0.000 0.000 0.242 12 R C 0.065 176.358 176.300 -0.012 0.000 0.813 12 R CA 2.396 58.483 56.100 -0.022 0.000 1.271 12 R CB -2.776 27.511 30.300 -0.021 0.000 0.686 12 R HN 0.422 nan 8.270 nan 0.000 0.571 13 T N 3.653 118.197 114.554 -0.016 0.000 2.465 13 T HA -0.106 4.244 4.350 0.000 0.000 0.430 13 T C -1.236 173.463 174.700 -0.000 0.000 1.019 13 T CA 0.733 62.822 62.100 -0.018 0.000 3.941 13 T CB -0.185 68.674 68.868 -0.015 0.000 0.548 13 T HN 0.416 nan 8.240 nan 0.000 0.197 14 P HA 0.042 nan 4.420 nan 0.000 0.231 14 P C 0.953 178.286 177.300 0.055 0.000 1.168 14 P CA 0.513 63.646 63.100 0.055 0.000 0.779 14 P CB 0.257 31.996 31.700 0.065 0.000 0.844 15 K N -2.090 118.258 120.400 -0.088 0.000 3.495 15 K HA -0.194 4.126 4.320 0.000 0.000 0.288 15 K C -0.906 175.240 176.600 -0.757 0.000 0.908 15 K CA 1.302 57.382 56.287 -0.345 0.000 1.231 15 K CB -1.214 31.187 32.500 -0.165 0.000 1.399 15 K HN 0.205 nan 8.250 nan 0.000 0.465 16 F N 0.402 120.363 119.950 0.019 0.000 2.722 16 F HA 0.194 4.721 4.527 0.000 0.000 0.336 16 F C 0.525 176.339 175.800 0.023 0.000 1.216 16 F CA -0.549 57.462 58.000 0.018 0.000 1.065 16 F CB 1.382 40.392 39.000 0.017 0.000 1.325 16 F HN -0.074 nan 8.300 nan 0.000 0.524 17 K N -0.075 120.421 120.400 0.160 0.000 2.520 17 K HA -0.104 4.216 4.320 0.000 0.000 0.197 17 K C 0.973 177.639 176.600 0.111 0.000 1.044 17 K CA 1.848 58.199 56.287 0.107 0.000 0.938 17 K CB -0.407 32.134 32.500 0.068 0.000 0.767 17 K HN 0.535 nan 8.250 nan 0.000 0.481 18 V N -1.969 118.024 119.914 0.131 0.000 3.306 18 V HA 0.088 4.208 4.120 0.000 0.000 0.264 18 V C 1.412 177.568 176.094 0.102 0.000 1.149 18 V CA 0.368 62.723 62.300 0.093 0.000 1.143 18 V CB -0.646 31.212 31.823 0.060 0.000 0.767 18 V HN 0.245 nan 8.190 nan 0.000 0.476 19 R N 1.372 121.956 120.500 0.140 0.000 2.363 19 R HA 0.525 4.865 4.340 0.000 0.000 0.236 19 R C 0.748 177.184 176.300 0.227 0.000 0.966 19 R CA 0.460 56.658 56.100 0.163 0.000 1.100 19 R CB 0.107 30.515 30.300 0.180 0.000 1.125 19 R HN 0.573 nan 8.270 nan 0.000 0.514 20 A N 1.435 124.361 122.820 0.176 0.000 2.340 20 A HA 0.357 4.677 4.320 0.000 0.000 0.268 20 A C -0.586 177.147 177.584 0.249 0.000 1.100 20 A CA -0.296 51.830 52.037 0.149 0.000 0.803 20 A CB 0.067 19.114 19.000 0.079 0.000 1.043 20 A HN 0.436 nan 8.150 nan 0.000 0.488 21 Y N 0.172 120.487 120.300 0.026 0.000 2.347 21 Y HA 0.362 4.912 4.550 0.000 0.000 0.339 21 Y C 0.792 176.708 175.900 0.026 0.000 1.152 21 Y CA -0.413 57.701 58.100 0.023 0.000 1.321 21 Y CB -0.668 37.805 38.460 0.021 0.000 1.137 21 Y HN 1.131 nan 8.280 nan 0.000 0.486 22 T N -0.128 114.481 114.554 0.092 0.000 1.777 22 T HA -0.423 3.927 4.350 0.000 0.000 0.125 22 T C 0.545 175.249 174.700 0.007 0.000 1.856 22 T CA 1.786 63.918 62.100 0.053 0.000 0.849 22 T CB -0.901 68.026 68.868 0.097 0.000 0.780 22 T HN 1.066 nan 8.240 nan 0.000 0.406 23 R N -0.441 120.110 120.500 0.085 0.000 0.959 23 R HA -0.104 4.236 4.340 0.000 0.000 0.432 23 R C -0.092 176.241 176.300 0.055 0.000 1.366 23 R CA 0.321 56.461 56.100 0.067 0.000 1.194 23 R CB -1.558 28.718 30.300 -0.040 0.000 3.435 23 R HN 0.994 nan 8.270 nan 0.000 0.516 24 C N 2.307 121.645 119.300 0.063 0.000 2.514 24 C HA 0.285 4.745 4.460 0.000 0.000 0.392 24 C C 2.331 177.344 174.990 0.038 0.000 1.294 24 C CA 0.244 59.296 59.018 0.058 0.000 1.957 24 C CB 0.434 28.209 27.740 0.057 0.000 2.541 24 C HN 0.565 nan 8.230 nan 0.000 0.569 25 V N 5.975 125.913 119.914 0.041 0.000 2.970 25 V HA -0.020 4.100 4.120 0.000 0.000 0.260 25 V C 2.162 178.271 176.094 0.025 0.000 1.100 25 V CA 2.250 64.566 62.300 0.027 0.000 1.122 25 V CB -0.770 31.072 31.823 0.032 0.000 0.721 25 V HN 0.966 nan 8.190 nan 0.000 0.483 26 R N -0.892 119.626 120.500 0.030 0.000 2.140 26 R HA 0.013 4.353 4.340 0.000 0.000 0.200 26 R C 2.221 178.535 176.300 0.023 0.000 1.069 26 R CA 1.370 57.485 56.100 0.025 0.000 1.088 26 R CB -0.170 30.145 30.300 0.025 0.000 1.012 26 R HN 0.655 nan 8.270 nan 0.000 0.500 27 C N -1.635 117.681 119.300 0.027 0.000 2.791 27 C HA 0.551 5.011 4.460 0.000 0.000 0.288 27 C C 1.550 176.560 174.990 0.033 0.000 1.271 27 C CA 0.243 59.277 59.018 0.027 0.000 1.726 27 C CB 0.303 28.059 27.740 0.027 0.000 2.145 27 C HN 0.698 nan 8.230 nan 0.000 0.572 28 G N 0.895 109.718 108.800 0.038 0.000 2.176 28 G HA2 -0.272 3.688 3.960 0.000 0.000 0.253 28 G HA3 -0.272 3.688 3.960 0.000 0.000 0.253 28 G C 0.203 175.141 174.900 0.064 0.000 0.979 28 G CA 0.293 45.420 45.100 0.045 0.000 0.641 28 G HN 0.756 nan 8.290 nan 0.000 0.530 29 R N 1.275 121.811 120.500 0.060 0.000 2.723 29 R HA 0.473 4.813 4.340 0.000 0.000 0.358 29 R C 1.789 178.143 176.300 0.089 0.000 0.966 29 R CA 1.142 57.282 56.100 0.066 0.000 1.022 29 R CB -0.306 30.029 30.300 0.058 0.000 0.945 29 R HN 0.731 nan 8.270 nan 0.000 0.420 30 A N 4.484 127.369 122.820 0.108 0.000 2.131 30 A HA -0.147 4.173 4.320 0.000 0.000 0.220 30 A C 1.532 179.181 177.584 0.107 0.000 1.158 30 A CA 1.021 53.150 52.037 0.154 0.000 0.665 30 A CB -0.238 18.860 19.000 0.164 0.000 0.795 30 A HN 0.662 nan 8.150 nan 0.000 0.460 31 R N 0.924 121.467 120.500 0.073 0.000 1.451 31 R HA 0.109 4.449 4.340 0.000 0.000 0.066 31 R C 1.225 177.560 176.300 0.058 0.000 0.461 31 R CA 0.914 57.046 56.100 0.052 0.000 2.066 31 R CB -0.395 29.930 30.300 0.041 0.000 0.491 31 R HN 0.348 nan 8.270 nan 0.000 0.765 32 S N 0.932 116.664 115.700 0.053 0.000 3.442 32 S HA 0.073 4.543 4.470 0.000 0.000 0.237 32 S C -0.090 174.577 174.600 0.111 0.000 0.992 32 S CA -0.555 57.675 58.200 0.050 0.000 1.381 32 S CB -1.512 61.726 63.200 0.064 0.000 1.566 32 S HN 0.299 nan 8.310 nan 0.000 0.559 33 V N 1.717 121.688 119.914 0.094 0.000 2.432 33 V HA 0.368 4.488 4.120 0.000 0.000 0.271 33 V C -0.304 175.891 176.094 0.167 0.000 1.046 33 V CA -1.133 61.262 62.300 0.158 0.000 0.945 33 V CB -0.743 31.156 31.823 0.127 0.000 0.992 33 V HN 0.561 nan 8.190 nan 0.000 0.471 34 Y N 4.386 124.746 120.300 0.100 0.000 2.404 34 Y HA 0.373 4.923 4.550 0.000 0.000 0.344 34 Y C 1.669 177.716 175.900 0.246 0.000 0.995 34 Y CA -0.322 57.879 58.100 0.168 0.000 1.201 34 Y CB 0.808 39.378 38.460 0.183 0.000 1.151 34 Y HN 0.600 nan 8.280 nan 0.000 0.517 35 R N 1.833 122.509 120.500 0.294 0.000 2.143 35 R HA -0.307 4.033 4.340 0.000 0.000 0.239 35 R C 1.778 178.249 176.300 0.285 0.000 1.126 35 R CA 2.325 58.565 56.100 0.233 0.000 0.927 35 R CB -0.658 29.741 30.300 0.165 0.000 0.860 35 R HN 0.730 nan 8.270 nan 0.000 0.433 36 F N -0.019 120.032 119.950 0.168 0.000 2.354 36 F HA -0.251 4.276 4.527 0.000 0.000 0.300 36 F C 0.913 176.582 175.800 -0.218 0.000 1.052 36 F CA 1.399 59.380 58.000 -0.031 0.000 1.425 36 F CB 0.157 39.109 39.000 -0.079 0.000 1.095 36 F HN 0.003 nan 8.300 nan 0.000 0.560 37 F N -1.686 118.388 119.950 0.207 0.000 2.876 37 F HA 0.345 4.872 4.527 0.000 0.000 0.344 37 F C 1.733 177.567 175.800 0.056 0.000 1.029 37 F CA 0.328 58.389 58.000 0.101 0.000 1.154 37 F CB -0.126 38.952 39.000 0.129 0.000 1.040 37 F HN -0.187 nan 8.300 nan 0.000 0.576 38 G N 1.840 110.808 108.800 0.279 0.000 2.160 38 G HA2 -0.280 3.680 3.960 0.000 0.000 0.251 38 G HA3 -0.280 3.680 3.960 0.000 0.000 0.251 38 G C -0.104 174.892 174.900 0.160 0.000 1.008 38 G CA 0.273 45.471 45.100 0.164 0.000 0.724 38 G HN 0.286 nan 8.290 nan 0.000 0.514 39 L N -0.182 121.165 121.223 0.206 0.000 2.333 39 L HA 0.616 4.956 4.340 0.000 0.000 0.269 39 L C 1.581 178.520 176.870 0.115 0.000 1.010 39 L CA -0.997 53.911 54.840 0.115 0.000 0.818 39 L CB 1.814 43.895 42.059 0.037 0.000 1.306 39 L HN 0.483 nan 8.230 nan 0.000 0.430 40 C N 0.503 119.847 119.300 0.073 0.000 2.580 40 C HA 0.283 4.743 4.460 0.000 0.000 0.371 40 C C 1.933 176.954 174.990 0.052 0.000 1.308 40 C CA -0.623 58.448 59.018 0.088 0.000 2.428 40 C CB 0.757 28.533 27.740 0.060 0.000 2.529 40 C HN 1.043 nan 8.230 nan 0.000 0.657 41 R N 1.702 122.263 120.500 0.102 0.000 2.117 41 R HA -0.127 4.213 4.340 0.000 0.000 0.243 41 R C 1.538 177.807 176.300 -0.051 0.000 1.143 41 R CA 2.423 58.552 56.100 0.048 0.000 0.968 41 R CB -0.700 29.677 30.300 0.128 0.000 0.863 41 R HN 0.827 nan 8.270 nan 0.000 0.444 42 I N 0.770 121.330 120.570 -0.016 0.000 2.110 42 I HA -0.307 3.863 4.170 0.000 0.000 0.236 42 I C 2.425 178.511 176.117 -0.052 0.000 1.068 42 I CA 1.387 62.673 61.300 -0.023 0.000 1.333 42 I CB -0.664 37.338 38.000 0.003 0.000 1.054 42 I HN 0.285 nan 8.210 nan 0.000 0.402 43 C N 0.798 120.074 119.300 -0.041 0.000 2.385 43 C HA -0.213 4.247 4.460 0.000 0.000 0.275 43 C C 2.723 177.644 174.990 -0.116 0.000 1.207 43 C CA 0.514 59.502 59.018 -0.049 0.000 1.760 43 C CB -1.225 26.502 27.740 -0.023 0.000 2.051 43 C HN 0.523 nan 8.230 nan 0.000 0.467 44 L N 1.775 122.879 121.223 -0.198 0.000 1.991 44 L HA -0.226 4.114 4.340 0.000 0.000 0.221 44 L C 2.711 179.388 176.870 -0.322 0.000 1.079 44 L CA 2.362 56.978 54.840 -0.374 0.000 0.778 44 L CB -1.255 40.468 42.059 -0.560 0.000 0.893 44 L HN 0.432 nan 8.230 nan 0.000 0.437 45 R N -0.334 120.007 120.500 -0.265 0.000 2.073 45 R HA -0.168 4.172 4.340 0.000 0.000 0.234 45 R C 2.083 178.251 176.300 -0.220 0.000 1.134 45 R CA 1.627 57.553 56.100 -0.289 0.000 0.952 45 R CB -0.140 30.067 30.300 -0.154 0.000 0.850 45 R HN 0.572 nan 8.270 nan 0.000 0.433 46 E N 0.691 120.856 120.200 -0.059 0.000 2.012 46 E HA -0.246 4.104 4.350 0.000 0.000 0.197 46 E C 2.206 178.815 176.600 0.014 0.000 1.007 46 E CA 1.752 58.174 56.400 0.037 0.000 0.816 46 E CB -0.309 29.403 29.700 0.021 0.000 0.762 46 E HN 0.322 nan 8.360 nan 0.000 0.451 47 L N 0.734 121.937 121.223 -0.034 0.000 2.012 47 L HA -0.242 4.098 4.340 0.000 0.000 0.210 47 L C 2.661 179.509 176.870 -0.036 0.000 1.073 47 L CA 1.144 55.972 54.840 -0.020 0.000 0.748 47 L CB -0.575 41.471 42.059 -0.022 0.000 0.891 47 L HN 0.185 nan 8.230 nan 0.000 0.431 48 A N -0.966 121.776 122.820 -0.129 0.000 1.986 48 A HA -0.269 4.051 4.320 0.000 0.000 0.220 48 A C 2.068 179.590 177.584 -0.104 0.000 1.171 48 A CA 1.765 53.710 52.037 -0.153 0.000 0.640 48 A CB -0.759 18.068 19.000 -0.287 0.000 0.811 48 A HN 0.465 nan 8.150 nan 0.000 0.451 49 H N -0.447 118.609 119.070 -0.023 0.000 2.395 49 H HA 0.024 4.580 4.556 0.000 0.000 0.299 49 H C 1.875 177.201 175.328 -0.003 0.000 1.070 49 H CA 1.490 57.531 56.048 -0.012 0.000 1.356 49 H CB -0.122 29.631 29.762 -0.015 0.000 1.401 49 H HN 0.546 nan 8.280 nan 0.000 0.524 50 K N -0.398 120.072 120.400 0.117 0.000 2.211 50 K HA -0.024 4.296 4.320 0.000 0.000 0.203 50 K C 1.138 177.770 176.600 0.052 0.000 1.050 50 K CA 0.758 57.087 56.287 0.069 0.000 0.945 50 K CB 0.377 32.907 32.500 0.049 0.000 0.732 50 K HN 0.443 nan 8.250 nan 0.000 0.451 51 G N 1.016 109.845 108.800 0.048 0.000 2.163 51 G HA2 -0.264 3.696 3.960 0.000 0.000 0.213 51 G HA3 -0.264 3.696 3.960 0.000 0.000 0.213 51 G C 0.419 175.343 174.900 0.039 0.000 0.991 51 G CA 0.066 45.191 45.100 0.041 0.000 0.653 51 G HN 0.354 nan 8.290 nan 0.000 0.518 52 Q N -0.446 119.378 119.800 0.040 0.000 2.415 52 Q HA 0.329 4.669 4.340 0.000 0.000 0.206 52 Q C 0.759 176.797 176.000 0.064 0.000 0.946 52 Q CA 0.337 56.166 55.803 0.044 0.000 0.951 52 Q CB 0.246 29.007 28.738 0.039 0.000 1.026 52 Q HN 0.531 nan 8.270 nan 0.000 0.510 53 L N 3.464 124.732 121.223 0.074 0.000 2.335 53 L HA 0.340 4.680 4.340 0.000 0.000 0.268 53 L C -2.165 174.769 176.870 0.106 0.000 1.037 53 L CA -2.020 52.898 54.840 0.130 0.000 0.895 53 L CB 0.691 42.846 42.059 0.161 0.000 1.266 53 L HN -0.112 nan 8.230 nan 0.000 0.439 54 P HA -0.062 nan 4.420 nan 0.000 0.260 54 P C 0.977 178.318 177.300 0.068 0.000 1.172 54 P CA 0.942 64.078 63.100 0.061 0.000 0.760 54 P CB 0.861 32.587 31.700 0.043 0.000 0.773 55 G N 2.483 111.312 108.800 0.048 0.000 2.196 55 G HA2 -0.275 3.685 3.960 0.000 0.000 0.268 55 G HA3 -0.275 3.685 3.960 0.000 0.000 0.268 55 G C 0.173 175.099 174.900 0.043 0.000 0.975 55 G CA 0.207 45.330 45.100 0.039 0.000 0.648 55 G HN 0.545 nan 8.290 nan 0.000 0.538 56 V N 2.014 121.969 119.914 0.068 0.000 2.313 56 V HA 0.418 4.538 4.120 0.000 0.000 0.252 56 V C 1.039 177.148 176.094 0.025 0.000 1.112 56 V CA 0.097 62.437 62.300 0.067 0.000 0.984 56 V CB 0.451 32.353 31.823 0.132 0.000 1.157 56 V HN 0.520 nan 8.190 nan 0.000 0.493 57 R N 3.326 123.831 120.500 0.009 0.000 2.602 57 R HA 0.482 4.822 4.340 0.000 0.000 0.237 57 R C 0.015 176.315 176.300 -0.001 0.000 1.219 57 R CA -0.919 55.185 56.100 0.008 0.000 1.121 57 R CB 0.875 31.180 30.300 0.009 0.000 1.408 57 R HN 0.467 nan 8.270 nan 0.000 0.559 58 K N 0.751 121.162 120.400 0.019 0.000 2.234 58 K HA 0.260 4.580 4.320 0.000 0.000 0.282 58 K C -0.547 176.085 176.600 0.052 0.000 1.039 58 K CA -0.309 55.998 56.287 0.033 0.000 0.928 58 K CB 1.725 34.262 32.500 0.063 0.000 1.039 58 K HN 0.616 nan 8.250 nan 0.000 0.470 59 A N 1.855 124.719 122.820 0.072 0.000 2.366 59 A HA 0.318 4.638 4.320 0.000 0.000 0.249 59 A C -0.016 177.741 177.584 0.287 0.000 1.084 59 A CA 0.059 52.169 52.037 0.122 0.000 0.794 59 A CB 0.617 19.694 19.000 0.129 0.000 1.034 59 A HN 0.577 nan 8.150 nan 0.000 0.491 60 S N 0.491 116.456 115.700 0.441 0.000 2.596 60 S HA 0.534 5.004 4.470 0.000 0.000 0.305 60 S C -1.224 173.755 174.600 0.631 0.000 1.086 60 S CA 0.037 58.533 58.200 0.493 0.000 0.909 60 S CB -0.233 63.097 63.200 0.217 0.000 1.106 60 S HN 1.777 nan 8.310 nan 0.000 0.450 61 W N 0.000 121.301 121.300 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 57.346 57.345 0.002 0.000 1.226 61 W CB 0.000 29.460 29.460 0.001 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535