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 3oi4_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 0.000 177.600 177.584 0.026 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 R N -0.239 120.277 120.500 0.027 0.000 2.320 3 R HA 0.169 4.509 4.340 -0.000 0.000 0.193 3 R C 1.773 178.093 176.300 0.034 0.000 0.885 3 R CA 1.103 57.223 56.100 0.033 0.000 1.085 3 R CB 0.032 30.350 30.300 0.030 0.000 1.253 3 R HN 0.253 nan 8.270 nan 0.000 0.636 4 K N 1.182 121.598 120.400 0.026 0.000 2.002 4 K HA 0.035 4.355 4.320 -0.000 0.000 0.209 4 K C 1.827 178.442 176.600 0.024 0.000 1.048 4 K CA 1.892 58.192 56.287 0.022 0.000 0.930 4 K CB -0.374 32.136 32.500 0.017 0.000 0.714 4 K HN 0.205 nan 8.250 nan 0.000 0.438 5 A N 0.657 123.492 122.820 0.025 0.000 2.032 5 A HA -0.152 4.168 4.320 -0.000 0.000 0.221 5 A C 2.129 179.735 177.584 0.037 0.000 1.165 5 A CA 1.689 53.742 52.037 0.026 0.000 0.645 5 A CB -0.680 18.335 19.000 0.025 0.000 0.807 5 A HN 0.365 nan 8.150 nan 0.000 0.453 6 L N -0.368 120.882 121.223 0.046 0.000 2.127 6 L HA -0.061 4.279 4.340 -0.000 0.000 0.203 6 L C 2.548 179.457 176.870 0.065 0.000 1.080 6 L CA 1.198 56.080 54.840 0.071 0.000 0.768 6 L CB -0.567 41.543 42.059 0.085 0.000 0.924 6 L HN 0.646 nan 8.230 nan 0.000 0.444 7 I N -2.017 118.579 120.570 0.043 0.000 2.423 7 I HA -0.253 3.917 4.170 -0.000 0.000 0.254 7 I C 1.825 177.946 176.117 0.005 0.000 1.151 7 I CA 1.591 62.905 61.300 0.023 0.000 1.421 7 I CB -0.357 37.654 38.000 0.018 0.000 1.079 7 I HN 0.280 nan 8.210 nan 0.000 0.431 8 E N 1.326 121.534 120.200 0.013 0.000 2.190 8 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 8 E C 2.041 178.646 176.600 0.009 0.000 0.978 8 E CA 0.351 56.754 56.400 0.005 0.000 0.839 8 E CB -0.011 29.694 29.700 0.008 0.000 0.787 8 E HN 0.433 nan 8.360 nan 0.000 0.473 9 K N 0.756 121.174 120.400 0.031 0.000 2.360 9 K HA -0.109 4.211 4.320 -0.000 0.000 0.201 9 K C 1.808 178.437 176.600 0.049 0.000 1.046 9 K CA 0.933 57.253 56.287 0.054 0.000 0.945 9 K CB 0.035 32.586 32.500 0.086 0.000 0.750 9 K HN 0.095 nan 8.250 nan 0.000 0.464 10 A N 1.187 124.003 122.820 -0.007 0.000 1.878 10 A HA -0.078 4.242 4.320 -0.000 0.000 0.213 10 A C 1.652 179.138 177.584 -0.163 0.000 1.192 10 A CA 1.034 52.975 52.037 -0.160 0.000 0.619 10 A CB -0.123 18.752 19.000 -0.209 0.000 0.837 10 A HN 0.248 nan 8.150 nan 0.000 0.446 11 K N -0.192 120.152 120.400 -0.092 0.000 2.365 11 K HA 0.014 4.334 4.320 -0.000 0.000 0.199 11 K C 0.473 177.045 176.600 -0.046 0.000 1.045 11 K CA 0.312 56.556 56.287 -0.071 0.000 0.962 11 K CB 0.012 32.483 32.500 -0.047 0.000 0.759 11 K HN 0.231 nan 8.250 nan 0.000 0.469 12 R N 1.688 122.171 120.500 -0.029 0.000 2.242 12 R HA 0.079 4.419 4.340 -0.000 0.000 0.334 12 R C -0.461 175.839 176.300 0.001 0.000 1.071 12 R CA 0.237 56.331 56.100 -0.009 0.000 0.922 12 R CB 0.613 30.917 30.300 0.006 0.000 1.023 12 R HN -0.022 nan 8.270 nan 0.000 0.458 13 T N 3.842 118.392 114.554 -0.006 0.000 3.327 13 T HA 0.137 4.487 4.350 -0.000 0.000 0.244 13 T C -1.409 173.281 174.700 -0.017 0.000 1.074 13 T CA -0.825 61.276 62.100 0.002 0.000 1.156 13 T CB 0.705 69.573 68.868 -0.000 0.000 1.087 13 T HN 0.501 nan 8.240 nan 0.000 0.575 14 P HA 0.132 nan 4.420 nan 0.000 0.225 14 P C 0.352 177.586 177.300 -0.110 0.000 1.156 14 P CA 0.508 63.575 63.100 -0.054 0.000 0.787 14 P CB 0.547 32.223 31.700 -0.040 0.000 0.802 15 K N 0.254 120.600 120.400 -0.090 0.000 2.208 15 K HA 0.308 4.628 4.320 -0.000 0.000 0.247 15 K C 0.164 176.709 176.600 -0.092 0.000 0.953 15 K CA -1.163 55.001 56.287 -0.204 0.000 0.837 15 K CB 0.802 33.281 32.500 -0.034 0.000 1.131 15 K HN -0.093 nan 8.250 nan 0.000 0.431 16 F N 1.299 121.262 119.950 0.022 0.000 2.085 16 F HA -0.307 4.220 4.527 -0.000 0.000 0.323 16 F C 1.829 177.647 175.800 0.030 0.000 0.731 16 F CA 0.621 58.635 58.000 0.022 0.000 0.967 16 F CB -0.198 38.814 39.000 0.020 0.000 0.818 16 F HN 0.565 nan 8.300 nan 0.000 0.594 17 K N 0.221 120.737 120.400 0.192 0.000 2.515 17 K HA 0.004 4.324 4.320 -0.000 0.000 0.196 17 K C 1.120 177.798 176.600 0.130 0.000 1.038 17 K CA 1.338 57.699 56.287 0.123 0.000 0.967 17 K CB -0.363 32.187 32.500 0.083 0.000 0.780 17 K HN 0.527 nan 8.250 nan 0.000 0.483 18 V N 0.889 120.897 119.914 0.157 0.000 2.427 18 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 18 V C 1.866 178.031 176.094 0.118 0.000 1.051 18 V CA 1.352 63.714 62.300 0.104 0.000 1.048 18 V CB -0.704 31.148 31.823 0.050 0.000 0.666 18 V HN 0.309 nan 8.190 nan 0.000 0.456 19 R N 0.985 121.584 120.500 0.165 0.000 2.325 19 R HA 0.348 4.688 4.340 -0.000 0.000 0.214 19 R C 1.260 177.740 176.300 0.300 0.000 0.961 19 R CA 0.526 56.744 56.100 0.196 0.000 1.086 19 R CB -0.164 30.255 30.300 0.198 0.000 1.037 19 R HN 0.462 nan 8.270 nan 0.000 0.493 20 A N 1.444 124.390 122.820 0.210 0.000 3.019 20 A HA 0.087 4.407 4.320 -0.000 0.000 0.262 20 A C 0.174 177.838 177.584 0.134 0.000 1.509 20 A CA -0.618 51.503 52.037 0.141 0.000 1.159 20 A CB -0.743 18.303 19.000 0.077 0.000 1.042 20 A HN 0.344 nan 8.150 nan 0.000 0.641 21 Y N -0.128 120.188 120.300 0.027 0.000 2.527 21 Y HA 0.467 5.017 4.550 0.000 0.000 0.461 21 Y C 0.755 176.668 175.900 0.022 0.000 1.330 21 Y CA -0.246 57.867 58.100 0.022 0.000 2.062 21 Y CB -0.990 37.481 38.460 0.018 0.000 1.757 21 Y HN 0.249 nan 8.280 nan 0.000 0.696 22 T N -1.197 113.333 114.554 -0.039 0.000 2.942 22 T HA 0.704 5.054 4.350 -0.000 0.000 0.289 22 T C -1.084 173.520 174.700 -0.160 0.000 1.044 22 T CA -1.066 60.957 62.100 -0.128 0.000 1.023 22 T CB 2.088 70.962 68.868 0.009 0.000 1.123 22 T HN 0.820 nan 8.240 nan 0.000 0.512 23 R N 0.732 121.159 120.500 -0.121 0.000 2.605 23 R HA 0.436 4.776 4.340 -0.000 0.000 0.291 23 R C -0.664 175.631 176.300 -0.008 0.000 1.226 23 R CA -0.518 55.547 56.100 -0.059 0.000 0.981 23 R CB 0.296 30.517 30.300 -0.132 0.000 1.215 23 R HN 1.051 nan 8.270 nan 0.000 0.428 24 C N 3.943 123.265 119.300 0.037 0.000 2.155 24 C HA -0.058 4.402 4.460 -0.000 0.000 0.392 24 C C 2.101 177.107 174.990 0.027 0.000 1.524 24 C CA 0.268 59.315 59.018 0.049 0.000 1.479 24 C CB -0.489 27.287 27.740 0.060 0.000 2.559 24 C HN 0.741 nan 8.230 nan 0.000 0.581 25 V N 6.866 126.797 119.914 0.028 0.000 2.244 25 V HA -0.152 3.968 4.120 -0.000 0.000 0.244 25 V C 2.453 178.554 176.094 0.012 0.000 1.042 25 V CA 2.242 64.550 62.300 0.014 0.000 1.006 25 V CB -0.600 31.232 31.823 0.015 0.000 0.641 25 V HN 0.873 nan 8.190 nan 0.000 0.446 26 R N -0.130 120.379 120.500 0.016 0.000 2.057 26 R HA -0.038 4.302 4.340 -0.000 0.000 0.229 26 R C 1.201 177.509 176.300 0.014 0.000 1.136 26 R CA 1.367 57.474 56.100 0.012 0.000 0.952 26 R CB -0.385 29.921 30.300 0.009 0.000 0.848 26 R HN 0.656 nan 8.270 nan 0.000 0.430 27 C N 0.240 119.552 119.300 0.020 0.000 2.295 27 C HA 0.648 5.108 4.460 -0.000 0.000 0.331 27 C C 0.974 175.981 174.990 0.028 0.000 1.280 27 C CA -1.549 57.482 59.018 0.023 0.000 1.746 27 C CB 0.553 28.308 27.740 0.025 0.000 2.328 27 C HN 0.458 nan 8.230 nan 0.000 0.521 28 G N 3.567 112.384 108.800 0.027 0.000 2.401 28 G HA2 0.323 4.283 3.960 -0.000 0.000 0.288 28 G HA3 0.323 4.283 3.960 -0.000 0.000 0.288 28 G C 0.036 174.963 174.900 0.046 0.000 0.917 28 G CA 0.086 45.206 45.100 0.034 0.000 1.610 28 G HN 1.055 nan 8.290 nan 0.000 0.439 29 R N 1.716 122.249 120.500 0.055 0.000 2.508 29 R HA 0.481 4.821 4.340 -0.000 0.000 0.283 29 R C 0.539 176.894 176.300 0.091 0.000 1.120 29 R CA -0.299 55.842 56.100 0.068 0.000 0.958 29 R CB 1.131 31.467 30.300 0.060 0.000 1.215 29 R HN 0.335 nan 8.270 nan 0.000 0.427 30 A N 4.298 127.189 122.820 0.119 0.000 2.115 30 A HA 0.247 4.567 4.320 -0.000 0.000 0.211 30 A C 0.598 178.254 177.584 0.120 0.000 1.169 30 A CA 0.228 52.369 52.037 0.174 0.000 0.787 30 A CB 0.202 19.352 19.000 0.249 0.000 0.858 30 A HN 0.585 nan 8.150 nan 0.000 0.474 31 R N 0.570 121.118 120.500 0.079 0.000 2.457 31 R HA 0.353 4.693 4.340 -0.000 0.000 0.284 31 R C 0.400 176.730 176.300 0.049 0.000 1.024 31 R CA 0.550 56.681 56.100 0.051 0.000 1.025 31 R CB 0.699 31.021 30.300 0.037 0.000 1.063 31 R HN 0.634 nan 8.270 nan 0.000 0.493 32 S N -0.775 114.933 115.700 0.012 0.000 3.550 32 S HA -0.128 4.342 4.470 -0.000 0.000 0.372 32 S C -0.213 174.409 174.600 0.036 0.000 0.966 32 S CA 0.177 58.363 58.200 -0.023 0.000 1.229 32 S CB -1.912 61.316 63.200 0.047 0.000 0.917 32 S HN 0.298 nan 8.310 nan 0.000 0.496 33 V N 2.443 122.368 119.914 0.017 0.000 2.383 33 V HA 0.489 4.609 4.120 -0.000 0.000 0.275 33 V C 0.237 176.379 176.094 0.080 0.000 1.036 33 V CA -0.750 61.623 62.300 0.121 0.000 0.889 33 V CB 0.343 32.225 31.823 0.098 0.000 0.985 33 V HN 0.507 nan 8.190 nan 0.000 0.459 34 Y N 4.234 124.605 120.300 0.119 0.000 2.304 34 Y HA 0.377 4.927 4.550 0.000 0.000 0.328 34 Y C 1.584 177.583 175.900 0.164 0.000 1.123 34 Y CA -0.662 57.540 58.100 0.170 0.000 1.218 34 Y CB 0.755 39.379 38.460 0.273 0.000 1.207 34 Y HN 0.504 nan 8.280 nan 0.000 0.495 35 R N 1.723 122.375 120.500 0.254 0.000 2.073 35 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 35 R C 1.837 178.246 176.300 0.182 0.000 1.134 35 R CA 1.701 57.903 56.100 0.171 0.000 0.952 35 R CB -0.441 29.933 30.300 0.123 0.000 0.850 35 R HN 0.744 nan 8.270 nan 0.000 0.433 36 F N 0.801 120.802 119.950 0.086 0.000 2.046 36 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 36 F C 1.804 177.524 175.800 -0.133 0.000 1.123 36 F CA 1.667 59.624 58.000 -0.072 0.000 1.199 36 F CB -0.197 38.702 39.000 -0.168 0.000 0.972 36 F HN -0.155 nan 8.300 nan 0.000 0.474 37 F N 0.170 120.176 119.950 0.092 0.000 2.270 37 F HA 0.190 4.717 4.527 -0.000 0.000 0.295 37 F C 2.206 177.972 175.800 -0.057 0.000 1.087 37 F CA 1.160 59.125 58.000 -0.058 0.000 1.365 37 F CB -0.744 38.279 39.000 0.039 0.000 1.056 37 F HN 0.191 nan 8.300 nan 0.000 0.506 38 G N 0.726 109.646 108.800 0.200 0.000 2.159 38 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.256 38 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.256 38 G C 0.033 175.011 174.900 0.129 0.000 0.977 38 G CA 0.308 45.479 45.100 0.118 0.000 0.652 38 G HN 0.291 nan 8.290 nan 0.000 0.531 39 L N -0.051 121.279 121.223 0.179 0.000 2.319 39 L HA 0.746 5.086 4.340 -0.000 0.000 0.267 39 L C 1.523 178.483 176.870 0.149 0.000 1.011 39 L CA -1.087 53.813 54.840 0.101 0.000 0.818 39 L CB 1.439 43.505 42.059 0.011 0.000 1.316 39 L HN 0.430 nan 8.230 nan 0.000 0.432 40 C N -0.243 119.122 119.300 0.108 0.000 2.551 40 C HA 0.449 4.909 4.460 -0.000 0.000 0.377 40 C C 1.942 176.988 174.990 0.093 0.000 1.622 40 C CA -0.516 58.612 59.018 0.184 0.000 1.980 40 C CB 0.862 28.678 27.740 0.127 0.000 1.946 40 C HN 1.031 nan 8.230 nan 0.000 0.525 41 R N 0.615 121.224 120.500 0.180 0.000 2.090 41 R HA -0.009 4.331 4.340 -0.000 0.000 0.228 41 R C 1.648 177.935 176.300 -0.021 0.000 1.110 41 R CA 1.746 57.889 56.100 0.072 0.000 0.973 41 R CB -0.492 29.908 30.300 0.167 0.000 0.869 41 R HN 0.699 nan 8.270 nan 0.000 0.440 42 I N 0.974 121.550 120.570 0.011 0.000 2.179 42 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 42 I C 2.249 178.344 176.117 -0.038 0.000 1.088 42 I CA 1.035 62.332 61.300 -0.005 0.000 1.357 42 I CB -1.379 36.630 38.000 0.015 0.000 1.051 42 I HN 0.296 nan 8.210 nan 0.000 0.409 43 C N 0.603 119.878 119.300 -0.042 0.000 2.475 43 C HA -0.018 4.442 4.460 -0.000 0.000 0.279 43 C C 2.826 177.737 174.990 -0.132 0.000 1.322 43 C CA -0.055 58.927 59.018 -0.059 0.000 1.734 43 C CB -0.862 26.861 27.740 -0.029 0.000 2.005 43 C HN 0.553 nan 8.230 nan 0.000 0.495 44 L N 2.082 123.178 121.223 -0.211 0.000 1.997 44 L HA -0.179 4.161 4.340 -0.000 0.000 0.216 44 L C 2.537 179.198 176.870 -0.348 0.000 1.074 44 L CA 2.087 56.693 54.840 -0.389 0.000 0.763 44 L CB -1.065 40.636 42.059 -0.597 0.000 0.890 44 L HN 0.251 nan 8.230 nan 0.000 0.434 45 R N -0.653 119.673 120.500 -0.290 0.000 2.081 45 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 45 R C 2.223 178.323 176.300 -0.334 0.000 1.131 45 R CA 1.795 57.686 56.100 -0.348 0.000 0.960 45 R CB -0.193 29.969 30.300 -0.230 0.000 0.856 45 R HN 0.623 nan 8.270 nan 0.000 0.436 46 E N 0.278 120.393 120.200 -0.141 0.000 2.049 46 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 46 E C 2.058 178.630 176.600 -0.045 0.000 1.007 46 E CA 1.510 57.890 56.400 -0.034 0.000 0.809 46 E CB -0.144 29.548 29.700 -0.014 0.000 0.749 46 E HN 0.335 nan 8.360 nan 0.000 0.450 47 L N 0.364 121.532 121.223 -0.092 0.000 2.093 47 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 47 L C 2.589 179.414 176.870 -0.075 0.000 1.085 47 L CA 0.810 55.611 54.840 -0.066 0.000 0.755 47 L CB -0.525 41.490 42.059 -0.072 0.000 0.904 47 L HN 0.171 nan 8.230 nan 0.000 0.435 48 A N -0.761 121.957 122.820 -0.170 0.000 1.933 48 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 48 A C 2.022 179.562 177.584 -0.073 0.000 1.175 48 A CA 1.456 53.395 52.037 -0.164 0.000 0.628 48 A CB -0.680 18.147 19.000 -0.288 0.000 0.814 48 A HN 0.404 nan 8.150 nan 0.000 0.444 49 H N -0.098 118.950 119.070 -0.036 0.000 2.462 49 H HA 0.023 4.579 4.556 -0.000 0.000 0.292 49 H C 1.840 177.160 175.328 -0.014 0.000 1.049 49 H CA 1.439 57.473 56.048 -0.023 0.000 1.334 49 H CB -0.040 29.707 29.762 -0.025 0.000 1.404 49 H HN 0.572 nan 8.280 nan 0.000 0.544 50 K N -0.804 119.656 120.400 0.101 0.000 2.116 50 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 50 K C 1.347 177.973 176.600 0.045 0.000 1.052 50 K CA 0.809 57.130 56.287 0.057 0.000 0.952 50 K CB 0.494 33.016 32.500 0.036 0.000 0.729 50 K HN 0.387 nan 8.250 nan 0.000 0.446 51 G N 1.148 109.971 108.800 0.039 0.000 2.179 51 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 51 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 51 G C 0.390 175.311 174.900 0.035 0.000 0.990 51 G CA -0.002 45.120 45.100 0.037 0.000 0.646 51 G HN 0.321 nan 8.290 nan 0.000 0.517 52 Q N -0.045 119.772 119.800 0.028 0.000 2.476 52 Q HA 0.274 4.614 4.340 -0.000 0.000 0.215 52 Q C 0.254 176.281 176.000 0.045 0.000 0.966 52 Q CA 0.526 56.347 55.803 0.029 0.000 0.976 52 Q CB -0.132 28.618 28.738 0.020 0.000 0.988 52 Q HN 0.574 nan 8.270 nan 0.000 0.526 53 L N 1.206 122.465 121.223 0.060 0.000 2.406 53 L HA 0.409 4.749 4.340 -0.000 0.000 0.270 53 L C -2.432 174.510 176.870 0.120 0.000 0.982 53 L CA -2.297 52.615 54.840 0.119 0.000 0.843 53 L CB 1.638 43.779 42.059 0.137 0.000 1.225 53 L HN -0.154 nan 8.230 nan 0.000 0.412 54 P HA 0.097 nan 4.420 nan 0.000 0.264 54 P C 0.975 178.341 177.300 0.109 0.000 1.193 54 P CA 0.727 63.880 63.100 0.089 0.000 0.763 54 P CB 1.034 32.775 31.700 0.069 0.000 0.810 55 G N 2.137 110.986 108.800 0.082 0.000 2.562 55 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.241 55 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.241 55 G C 0.281 175.235 174.900 0.089 0.000 1.120 55 G CA 0.243 45.389 45.100 0.078 0.000 0.673 55 G HN 0.544 nan 8.290 nan 0.000 0.519 56 V N 3.193 123.184 119.914 0.127 0.000 2.459 56 V HA 0.260 4.380 4.120 -0.000 0.000 0.255 56 V C 1.139 177.274 176.094 0.069 0.000 1.015 56 V CA 1.145 63.520 62.300 0.126 0.000 1.163 56 V CB -0.111 31.814 31.823 0.170 0.000 1.109 56 V HN 0.636 nan 8.190 nan 0.000 0.473 57 R N 3.931 124.469 120.500 0.062 0.000 2.596 57 R HA 0.376 4.716 4.340 -0.000 0.000 0.267 57 R C 0.230 176.561 176.300 0.052 0.000 1.026 57 R CA -1.041 55.091 56.100 0.054 0.000 1.087 57 R CB 0.766 31.099 30.300 0.055 0.000 1.132 57 R HN 0.393 nan 8.270 nan 0.000 0.531 58 K N 1.894 122.327 120.400 0.054 0.000 2.383 58 K HA 0.135 4.455 4.320 -0.000 0.000 0.286 58 K C -0.755 175.890 176.600 0.075 0.000 1.051 58 K CA 0.133 56.455 56.287 0.057 0.000 0.974 58 K CB 0.842 33.381 32.500 0.065 0.000 0.968 58 K HN 0.708 nan 8.250 nan 0.000 0.475 59 A N 3.109 125.990 122.820 0.102 0.000 2.555 59 A HA 0.163 4.483 4.320 -0.000 0.000 0.233 59 A C -0.405 177.250 177.584 0.119 0.000 1.060 59 A CA 0.409 52.556 52.037 0.184 0.000 0.759 59 A CB 0.208 19.401 19.000 0.322 0.000 0.995 59 A HN 0.643 nan 8.150 nan 0.000 0.506 60 S N 0.971 116.786 115.700 0.193 0.000 2.545 60 S HA 0.493 4.963 4.470 -0.000 0.000 0.259 60 S C -0.979 173.751 174.600 0.217 0.000 1.092 60 S CA -0.349 57.901 58.200 0.083 0.000 1.054 60 S CB 0.337 63.569 63.200 0.054 0.000 1.146 60 S HN 1.245 nan 8.310 nan 0.000 0.447 61 W N 0.000 121.303 121.300 0.006 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.348 57.345 0.005 0.000 1.226 61 W CB 0.000 29.462 29.460 0.004 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535