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 1ibl_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 0.045 0.000 0.836 2 A CB 0.000 19.025 19.000 0.041 0.000 0.831 3 R N 0.826 121.348 120.500 0.038 0.000 2.441 3 R HA 0.432 4.772 4.340 -0.000 0.000 0.284 3 R C 1.154 177.475 176.300 0.035 0.000 1.070 3 R CA -0.267 55.852 56.100 0.031 0.000 1.047 3 R CB 0.809 31.126 30.300 0.028 0.000 1.016 3 R HN 0.454 nan 8.270 nan 0.000 0.477 4 K N 1.865 122.281 120.400 0.027 0.000 2.059 4 K HA -0.289 4.031 4.320 -0.000 0.000 0.212 4 K C 1.898 178.515 176.600 0.028 0.000 1.050 4 K CA 2.114 58.416 56.287 0.025 0.000 0.927 4 K CB -0.287 32.223 32.500 0.018 0.000 0.714 4 K HN 0.718 nan 8.250 nan 0.000 0.447 5 A N 1.005 123.842 122.820 0.028 0.000 2.093 5 A HA -0.164 4.156 4.320 -0.000 0.000 0.222 5 A C 1.874 179.485 177.584 0.044 0.000 1.162 5 A CA 1.308 53.363 52.037 0.030 0.000 0.655 5 A CB -0.397 18.619 19.000 0.027 0.000 0.805 5 A HN 0.279 nan 8.150 nan 0.000 0.461 6 L N -0.003 121.254 121.223 0.058 0.000 2.653 6 L HA 0.171 4.511 4.340 -0.000 0.000 0.231 6 L C 0.139 177.072 176.870 0.106 0.000 1.153 6 L CA -0.212 54.685 54.840 0.095 0.000 0.933 6 L CB 0.298 42.415 42.059 0.097 0.000 1.175 6 L HN 0.254 nan 8.230 nan 0.000 0.473 7 I N -0.022 120.582 120.570 0.057 0.000 3.801 7 I HA 0.013 4.183 4.170 -0.000 0.000 0.338 7 I C 1.465 177.580 176.117 -0.004 0.000 1.513 7 I CA 0.343 61.661 61.300 0.031 0.000 1.197 7 I CB -0.663 37.351 38.000 0.023 0.000 1.300 7 I HN 0.363 nan 8.210 nan 0.000 0.433 8 E N 0.717 120.918 120.200 0.003 0.000 2.476 8 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 8 E C 1.737 178.280 176.600 -0.096 0.000 1.064 8 E CA -0.036 56.352 56.400 -0.021 0.000 0.866 8 E CB 0.202 29.911 29.700 0.015 0.000 0.952 8 E HN 0.138 nan 8.360 nan 0.000 0.492 9 K N 1.782 122.075 120.400 -0.178 0.000 2.103 9 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 9 K C 1.872 178.337 176.600 -0.225 0.000 1.052 9 K CA 1.261 57.309 56.287 -0.400 0.000 0.945 9 K CB -0.258 31.911 32.500 -0.553 0.000 0.722 9 K HN 0.212 nan 8.250 nan 0.000 0.443 10 A N 1.861 124.603 122.820 -0.130 0.000 1.940 10 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 10 A C 1.289 178.828 177.584 -0.075 0.000 1.176 10 A CA 0.934 52.921 52.037 -0.083 0.000 0.631 10 A CB -0.499 18.471 19.000 -0.049 0.000 0.814 10 A HN 0.412 nan 8.150 nan 0.000 0.446 11 K N 0.747 121.102 120.400 -0.074 0.000 2.320 11 K HA -0.095 4.225 4.320 -0.000 0.000 0.269 11 K C 1.266 177.828 176.600 -0.063 0.000 1.182 11 K CA -0.140 56.112 56.287 -0.059 0.000 1.190 11 K CB 0.133 32.602 32.500 -0.051 0.000 0.850 11 K HN 0.239 nan 8.250 nan 0.000 0.467 12 R N 1.971 122.440 120.500 -0.051 0.000 2.115 12 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 12 R C 0.022 176.293 176.300 -0.049 0.000 1.133 12 R CA 1.543 57.614 56.100 -0.047 0.000 0.935 12 R CB -0.950 29.327 30.300 -0.037 0.000 0.853 12 R HN 0.604 nan 8.270 nan 0.000 0.433 13 T N 3.450 117.974 114.554 -0.049 0.000 2.708 13 T HA 0.004 4.354 4.350 -0.000 0.000 0.271 13 T C -1.515 173.147 174.700 -0.063 0.000 0.985 13 T CA -0.602 61.463 62.100 -0.058 0.000 1.229 13 T CB 0.947 69.781 68.868 -0.057 0.000 0.934 13 T HN 0.365 nan 8.240 nan 0.000 0.522 14 P HA 0.176 nan 4.420 nan 0.000 0.218 14 P C 0.751 177.992 177.300 -0.099 0.000 1.140 14 P CA 0.365 63.436 63.100 -0.049 0.000 0.883 14 P CB 0.618 32.309 31.700 -0.014 0.000 0.828 15 K N -2.771 117.504 120.400 -0.209 0.000 3.114 15 K HA -0.070 4.250 4.320 -0.000 0.000 0.348 15 K C -0.978 175.093 176.600 -0.880 0.000 0.663 15 K CA 0.388 56.361 56.287 -0.524 0.000 1.509 15 K CB -1.077 31.109 32.500 -0.523 0.000 1.062 15 K HN 0.142 nan 8.250 nan 0.000 0.524 16 F N 1.257 121.215 119.950 0.013 0.000 2.651 16 F HA 0.186 4.713 4.527 -0.000 0.000 0.329 16 F C 0.756 176.566 175.800 0.016 0.000 1.186 16 F CA -0.629 57.379 58.000 0.014 0.000 1.046 16 F CB 1.456 40.466 39.000 0.018 0.000 1.296 16 F HN -0.064 nan 8.300 nan 0.000 0.497 17 K N 0.504 121.010 120.400 0.177 0.000 2.189 17 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 17 K C 1.477 178.143 176.600 0.110 0.000 1.046 17 K CA 2.316 58.665 56.287 0.104 0.000 0.928 17 K CB -0.675 31.871 32.500 0.076 0.000 0.720 17 K HN 0.540 nan 8.250 nan 0.000 0.458 18 V N -0.105 119.890 119.914 0.136 0.000 2.231 18 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 18 V C 2.003 178.174 176.094 0.129 0.000 1.054 18 V CA 1.743 64.107 62.300 0.105 0.000 1.015 18 V CB -1.004 30.863 31.823 0.073 0.000 0.638 18 V HN 0.297 nan 8.190 nan 0.000 0.444 19 R N 1.842 122.445 120.500 0.172 0.000 2.447 19 R HA 0.141 4.481 4.340 -0.000 0.000 0.215 19 R C 0.880 177.302 176.300 0.203 0.000 1.130 19 R CA 0.674 56.890 56.100 0.194 0.000 1.075 19 R CB -0.861 29.566 30.300 0.211 0.000 0.824 19 R HN 0.679 nan 8.270 nan 0.000 0.484 20 A N 1.577 124.480 122.820 0.138 0.000 2.279 20 A HA 0.325 4.645 4.320 -0.000 0.000 0.306 20 A C -0.447 177.214 177.584 0.130 0.000 1.300 20 A CA -0.683 51.393 52.037 0.065 0.000 0.925 20 A CB -0.076 18.936 19.000 0.019 0.000 1.152 20 A HN 0.271 nan 8.150 nan 0.000 0.544 21 Y N 0.077 120.395 120.300 0.030 0.000 2.534 21 Y HA 0.652 5.202 4.550 -0.000 0.000 0.329 21 Y C 1.174 177.092 175.900 0.030 0.000 1.154 21 Y CA -0.636 57.482 58.100 0.029 0.000 1.192 21 Y CB 0.029 38.506 38.460 0.029 0.000 1.275 21 Y HN 0.414 nan 8.280 nan 0.000 0.491 22 T N -0.209 114.462 114.554 0.196 0.000 2.668 22 T HA -0.001 4.349 4.350 -0.000 0.000 0.262 22 T C -0.012 174.749 174.700 0.102 0.000 1.045 22 T CA 0.928 63.094 62.100 0.110 0.000 1.152 22 T CB -0.292 68.646 68.868 0.117 0.000 0.864 22 T HN 0.536 nan 8.240 nan 0.000 0.419 23 R N -0.238 120.370 120.500 0.179 0.000 1.070 23 R HA -0.131 4.209 4.340 -0.000 0.000 0.423 23 R C -0.186 176.178 176.300 0.106 0.000 1.363 23 R CA -0.113 56.078 56.100 0.151 0.000 1.323 23 R CB -1.526 28.838 30.300 0.107 0.000 3.683 23 R HN 0.572 nan 8.270 nan 0.000 0.499 24 C N 2.340 121.700 119.300 0.099 0.000 2.637 24 C HA 0.202 4.662 4.460 -0.000 0.000 0.418 24 C C 1.974 177.002 174.990 0.063 0.000 1.319 24 C CA 0.219 59.288 59.018 0.084 0.000 1.949 24 C CB 0.277 28.060 27.740 0.071 0.000 2.639 24 C HN 0.519 nan 8.230 nan 0.000 0.594 25 V N 7.114 127.066 119.914 0.062 0.000 3.292 25 V HA 0.264 4.384 4.120 -0.000 0.000 0.372 25 V C 0.987 177.102 176.094 0.035 0.000 1.249 25 V CA 1.383 63.710 62.300 0.045 0.000 1.378 25 V CB -1.574 30.280 31.823 0.051 0.000 1.245 25 V HN 1.056 nan 8.190 nan 0.000 0.467 26 R N -0.638 119.881 120.500 0.032 0.000 4.335 26 R HA 0.034 4.374 4.340 -0.000 0.000 0.050 26 R C 1.839 178.152 176.300 0.022 0.000 0.766 26 R CA 0.981 57.094 56.100 0.022 0.000 2.101 26 R CB -0.652 29.656 30.300 0.013 0.000 1.383 26 R HN 0.488 nan 8.270 nan 0.000 0.441 27 C N 0.404 119.719 119.300 0.026 0.000 2.563 27 C HA 0.599 5.059 4.460 -0.000 0.000 0.268 27 C C 1.673 176.685 174.990 0.037 0.000 1.365 27 C CA 0.486 59.520 59.018 0.027 0.000 1.754 27 C CB 0.026 27.781 27.740 0.025 0.000 1.932 27 C HN 0.903 nan 8.230 nan 0.000 0.536 28 G N 0.706 109.535 108.800 0.047 0.000 2.176 28 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.253 28 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.253 28 G C 0.246 175.191 174.900 0.076 0.000 0.979 28 G CA 0.364 45.501 45.100 0.061 0.000 0.641 28 G HN 0.792 nan 8.290 nan 0.000 0.530 29 R N 1.368 121.907 120.500 0.066 0.000 2.513 29 R HA 0.489 4.829 4.340 -0.000 0.000 0.333 29 R C 1.559 177.913 176.300 0.091 0.000 0.925 29 R CA 1.453 57.594 56.100 0.069 0.000 1.072 29 R CB 0.025 30.362 30.300 0.061 0.000 0.914 29 R HN 0.653 nan 8.270 nan 0.000 0.408 30 A N 5.522 128.398 122.820 0.094 0.000 1.824 30 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 30 A C 0.616 178.255 177.584 0.092 0.000 1.244 30 A CA 0.749 52.857 52.037 0.118 0.000 0.604 30 A CB -0.483 18.570 19.000 0.090 0.000 0.900 30 A HN 0.759 nan 8.150 nan 0.000 0.455 31 R N 0.376 120.908 120.500 0.054 0.000 2.488 31 R HA 0.133 4.473 4.340 -0.000 0.000 0.317 31 R C 0.574 176.916 176.300 0.071 0.000 0.941 31 R CA 1.278 57.405 56.100 0.046 0.000 1.076 31 R CB -0.056 30.256 30.300 0.021 0.000 0.917 31 R HN 1.212 nan 8.270 nan 0.000 0.407 32 S N 0.188 115.941 115.700 0.088 0.000 1.644 32 S HA -0.176 4.294 4.470 -0.000 0.000 0.248 32 S C 0.238 174.979 174.600 0.235 0.000 1.055 32 S CA 0.183 58.465 58.200 0.138 0.000 1.178 32 S CB -2.280 60.999 63.200 0.133 0.000 1.422 32 S HN 0.857 nan 8.310 nan 0.000 0.544 33 V N 1.494 121.528 119.914 0.201 0.000 2.788 33 V HA 0.551 4.671 4.120 -0.000 0.000 0.307 33 V C 0.907 177.201 176.094 0.333 0.000 1.069 33 V CA -0.110 62.349 62.300 0.264 0.000 1.173 33 V CB -0.623 31.309 31.823 0.181 0.000 0.925 33 V HN 0.386 nan 8.190 nan 0.000 0.492 34 Y N 3.303 123.679 120.300 0.125 0.000 2.540 34 Y HA 0.597 5.147 4.550 -0.000 0.000 0.371 34 Y C 1.615 177.597 175.900 0.136 0.000 1.337 34 Y CA -0.972 57.216 58.100 0.146 0.000 1.590 34 Y CB 0.732 39.328 38.460 0.227 0.000 1.676 34 Y HN 0.556 nan 8.280 nan 0.000 0.614 35 R N -1.288 119.399 120.500 0.311 0.000 2.342 35 R HA 0.082 4.422 4.340 -0.000 0.000 0.179 35 R C 1.029 177.419 176.300 0.151 0.000 0.989 35 R CA -0.018 56.189 56.100 0.178 0.000 1.125 35 R CB -0.350 30.014 30.300 0.106 0.000 1.211 35 R HN 0.428 nan 8.270 nan 0.000 0.568 36 F N 1.196 121.106 119.950 -0.067 0.000 2.678 36 F HA 0.024 4.551 4.527 -0.000 0.000 0.299 36 F C -0.031 175.351 175.800 -0.696 0.000 1.337 36 F CA 1.049 58.844 58.000 -0.340 0.000 1.454 36 F CB -0.250 38.504 39.000 -0.411 0.000 1.097 36 F HN 0.079 nan 8.300 nan 0.000 0.529 37 F N -2.255 117.816 119.950 0.201 0.000 2.531 37 F HA 0.142 4.669 4.527 0.000 0.000 0.410 37 F C 1.802 177.646 175.800 0.073 0.000 0.829 37 F CA 0.124 58.200 58.000 0.127 0.000 0.913 37 F CB -0.255 38.820 39.000 0.126 0.000 1.106 37 F HN -0.159 nan 8.300 nan 0.000 0.594 38 G N 2.221 111.183 108.800 0.269 0.000 2.184 38 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 38 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 38 G C 0.209 175.210 174.900 0.169 0.000 0.975 38 G CA 0.635 45.838 45.100 0.171 0.000 0.642 38 G HN 0.250 nan 8.290 nan 0.000 0.536 39 L N 0.167 121.517 121.223 0.211 0.000 2.469 39 L HA 0.635 4.975 4.340 -0.000 0.000 0.253 39 L C 1.654 178.602 176.870 0.129 0.000 1.143 39 L CA -0.617 54.291 54.840 0.115 0.000 0.804 39 L CB 0.852 42.919 42.059 0.014 0.000 1.214 39 L HN 0.525 nan 8.230 nan 0.000 0.476 40 C N -0.929 118.410 119.300 0.065 0.000 2.399 40 C HA 0.434 4.894 4.460 -0.000 0.000 0.348 40 C C 1.727 176.720 174.990 0.005 0.000 1.183 40 C CA -0.895 58.180 59.018 0.094 0.000 2.023 40 C CB 1.361 29.147 27.740 0.077 0.000 2.361 40 C HN 0.981 nan 8.230 nan 0.000 0.521 41 R N 1.437 121.973 120.500 0.060 0.000 2.133 41 R HA -0.157 4.183 4.340 -0.000 0.000 0.247 41 R C 1.337 177.590 176.300 -0.077 0.000 1.151 41 R CA 2.513 58.590 56.100 -0.039 0.000 0.971 41 R CB -0.598 29.777 30.300 0.125 0.000 0.866 41 R HN 0.853 nan 8.270 nan 0.000 0.447 42 I N 1.567 122.121 120.570 -0.027 0.000 2.130 42 I HA -0.277 3.893 4.170 -0.000 0.000 0.234 42 I C 2.932 179.017 176.117 -0.055 0.000 1.067 42 I CA 1.246 62.530 61.300 -0.027 0.000 1.339 42 I CB -0.826 37.175 38.000 0.000 0.000 1.073 42 I HN 0.445 nan 8.210 nan 0.000 0.405 43 C N 1.298 120.569 119.300 -0.050 0.000 2.403 43 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 43 C C 2.699 177.612 174.990 -0.129 0.000 1.248 43 C CA 0.235 59.216 59.018 -0.062 0.000 1.762 43 C CB -1.650 26.064 27.740 -0.042 0.000 2.014 43 C HN 0.632 nan 8.230 nan 0.000 0.486 44 L N 2.114 123.224 121.223 -0.189 0.000 1.990 44 L HA -0.158 4.182 4.340 -0.000 0.000 0.213 44 L C 2.812 179.488 176.870 -0.323 0.000 1.072 44 L CA 2.430 57.067 54.840 -0.338 0.000 0.755 44 L CB -1.277 40.516 42.059 -0.443 0.000 0.889 44 L HN 0.384 nan 8.230 nan 0.000 0.432 45 R N -0.646 119.707 120.500 -0.245 0.000 2.120 45 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 45 R C 2.119 178.309 176.300 -0.184 0.000 1.123 45 R CA 1.660 57.611 56.100 -0.249 0.000 0.975 45 R CB -0.141 30.088 30.300 -0.118 0.000 0.866 45 R HN 0.671 nan 8.270 nan 0.000 0.446 46 E N 0.450 120.608 120.200 -0.070 0.000 2.005 46 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 46 E C 2.113 178.699 176.600 -0.023 0.000 1.010 46 E CA 1.586 57.994 56.400 0.012 0.000 0.825 46 E CB -0.316 29.380 29.700 -0.005 0.000 0.769 46 E HN 0.294 nan 8.360 nan 0.000 0.456 47 L N 0.931 122.102 121.223 -0.086 0.000 2.013 47 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 47 L C 2.727 179.526 176.870 -0.118 0.000 1.073 47 L CA 1.138 55.922 54.840 -0.092 0.000 0.753 47 L CB -0.807 41.175 42.059 -0.128 0.000 0.890 47 L HN 0.196 nan 8.230 nan 0.000 0.432 48 A N -0.608 122.078 122.820 -0.223 0.000 1.927 48 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 48 A C 2.083 179.559 177.584 -0.179 0.000 1.185 48 A CA 1.967 53.848 52.037 -0.259 0.000 0.639 48 A CB -0.853 17.910 19.000 -0.394 0.000 0.820 48 A HN 0.476 nan 8.150 nan 0.000 0.451 49 H N -0.386 118.646 119.070 -0.063 0.000 2.495 49 H HA 0.031 4.587 4.556 -0.000 0.000 0.287 49 H C 1.886 177.196 175.328 -0.030 0.000 1.033 49 H CA 1.402 57.426 56.048 -0.039 0.000 1.307 49 H CB 0.032 29.772 29.762 -0.036 0.000 1.401 49 H HN 0.604 nan 8.280 nan 0.000 0.555 50 K N -0.751 119.692 120.400 0.073 0.000 2.029 50 K HA 0.083 4.403 4.320 -0.000 0.000 0.205 50 K C 1.361 177.974 176.600 0.022 0.000 1.042 50 K CA 1.068 57.378 56.287 0.037 0.000 0.949 50 K CB 0.571 33.081 32.500 0.016 0.000 0.740 50 K HN 0.351 nan 8.250 nan 0.000 0.442 51 G N 0.710 109.512 108.800 0.003 0.000 2.370 51 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.174 51 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.174 51 G C 0.507 175.410 174.900 0.005 0.000 1.002 51 G CA -0.253 44.851 45.100 0.006 0.000 0.730 51 G HN 0.193 nan 8.290 nan 0.000 0.497 52 Q N -0.080 119.716 119.800 -0.006 0.000 2.541 52 Q HA 0.244 4.584 4.340 -0.000 0.000 0.215 52 Q C 0.552 176.558 176.000 0.010 0.000 0.977 52 Q CA 0.586 56.389 55.803 0.000 0.000 0.934 52 Q CB -0.021 28.712 28.738 -0.009 0.000 0.988 52 Q HN 0.503 nan 8.270 nan 0.000 0.521 53 L N 2.627 123.852 121.223 0.004 0.000 2.366 53 L HA 0.389 4.729 4.340 -0.000 0.000 0.266 53 L C -2.223 174.708 176.870 0.102 0.000 1.010 53 L CA -2.058 52.817 54.840 0.059 0.000 0.879 53 L CB 0.838 42.858 42.059 -0.064 0.000 1.228 53 L HN -0.100 nan 8.230 nan 0.000 0.439 54 P HA -0.018 nan 4.420 nan 0.000 0.262 54 P C 0.727 178.103 177.300 0.127 0.000 1.182 54 P CA 0.597 63.759 63.100 0.103 0.000 0.761 54 P CB 0.850 32.604 31.700 0.091 0.000 0.795 55 G N 2.090 110.943 108.800 0.088 0.000 2.350 55 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.298 55 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.298 55 G C -0.065 174.891 174.900 0.093 0.000 1.037 55 G CA -0.052 45.097 45.100 0.080 0.000 1.074 55 G HN 0.517 nan 8.290 nan 0.000 0.511 56 V N 0.870 120.832 119.914 0.079 0.000 2.384 56 V HA 0.330 4.450 4.120 -0.000 0.000 0.257 56 V C 0.888 176.993 176.094 0.019 0.000 0.969 56 V CA -0.581 61.760 62.300 0.068 0.000 0.910 56 V CB 0.543 32.415 31.823 0.081 0.000 1.150 56 V HN 0.638 nan 8.190 nan 0.000 0.481 57 R N 1.724 122.238 120.500 0.023 0.000 2.668 57 R HA 0.404 4.744 4.340 -0.000 0.000 0.268 57 R C 0.136 176.450 176.300 0.022 0.000 1.232 57 R CA -0.494 55.620 56.100 0.023 0.000 1.166 57 R CB 0.644 30.962 30.300 0.029 0.000 1.179 57 R HN 0.361 nan 8.270 nan 0.000 0.606 58 K N 0.692 121.116 120.400 0.040 0.000 2.211 58 K HA 0.277 4.597 4.320 -0.000 0.000 0.275 58 K C -0.805 175.851 176.600 0.094 0.000 1.024 58 K CA -0.387 55.934 56.287 0.057 0.000 0.887 58 K CB 1.850 34.392 32.500 0.071 0.000 1.084 58 K HN 0.601 nan 8.250 nan 0.000 0.463 59 A N 2.137 125.039 122.820 0.137 0.000 2.354 59 A HA 0.412 4.732 4.320 -0.000 0.000 0.269 59 A C -0.168 177.628 177.584 0.352 0.000 1.109 59 A CA -0.237 51.949 52.037 0.248 0.000 0.800 59 A CB 0.285 19.474 19.000 0.314 0.000 1.045 59 A HN 0.729 nan 8.150 nan 0.000 0.489 60 S N 0.848 116.828 115.700 0.467 0.000 2.548 60 S HA 0.741 5.211 4.470 -0.000 0.000 0.278 60 S C -0.937 173.991 174.600 0.547 0.000 1.150 60 S CA -0.414 58.005 58.200 0.365 0.000 0.907 60 S CB 0.143 63.431 63.200 0.146 0.000 1.108 60 S HN 1.889 nan 8.310 nan 0.000 0.459 61 W N 0.000 121.303 121.300 0.005 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.347 57.345 0.004 0.000 1.226 61 W CB 0.000 29.462 29.460 0.003 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535