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 3knh_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 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.051 52.037 0.024 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 R N -0.302 120.214 120.500 0.028 0.000 2.622 3 R HA 0.200 4.540 4.340 -0.000 0.000 0.180 3 R C 1.673 177.993 176.300 0.033 0.000 0.813 3 R CA 0.753 56.871 56.100 0.031 0.000 1.049 3 R CB 0.018 30.333 30.300 0.025 0.000 1.438 3 R HN 0.294 nan 8.270 nan 0.000 0.636 4 K N 1.392 121.808 120.400 0.027 0.000 1.964 4 K HA 0.082 4.402 4.320 -0.000 0.000 0.218 4 K C 1.814 178.431 176.600 0.028 0.000 1.043 4 K CA 2.186 58.488 56.287 0.025 0.000 0.966 4 K CB -0.724 31.788 32.500 0.019 0.000 0.739 4 K HN 0.221 nan 8.250 nan 0.000 0.443 5 A N 1.254 124.089 122.820 0.027 0.000 1.929 5 A HA -0.273 4.047 4.320 -0.000 0.000 0.221 5 A C 2.332 179.938 177.584 0.037 0.000 1.211 5 A CA 2.277 54.330 52.037 0.027 0.000 0.657 5 A CB -1.154 17.862 19.000 0.027 0.000 0.827 5 A HN 0.410 nan 8.150 nan 0.000 0.462 6 L N -0.414 120.841 121.223 0.052 0.000 1.997 6 L HA -0.244 4.096 4.340 -0.000 0.000 0.216 6 L C 2.517 179.434 176.870 0.077 0.000 1.074 6 L CA 2.333 57.221 54.840 0.081 0.000 0.763 6 L CB -0.634 41.481 42.059 0.092 0.000 0.890 6 L HN 0.767 nan 8.230 nan 0.000 0.434 7 I N -3.443 117.164 120.570 0.061 0.000 3.369 7 I HA -0.142 4.027 4.170 -0.000 0.000 0.288 7 I C 1.692 177.823 176.117 0.024 0.000 1.321 7 I CA 0.952 62.283 61.300 0.051 0.000 1.358 7 I CB -0.055 37.972 38.000 0.046 0.000 1.038 7 I HN 0.242 nan 8.210 nan 0.000 0.516 8 E N 1.642 121.851 120.200 0.016 0.000 2.520 8 E HA 0.115 4.465 4.350 -0.000 0.000 0.201 8 E C 1.089 177.679 176.600 -0.017 0.000 0.894 8 E CA 0.031 56.431 56.400 -0.001 0.000 1.161 8 E CB 0.219 29.922 29.700 0.005 0.000 1.137 8 E HN 0.297 nan 8.360 nan 0.000 0.510 9 K N 0.332 120.730 120.400 -0.004 0.000 2.989 9 K HA 0.173 4.493 4.320 -0.000 0.000 0.264 9 K C -0.152 176.415 176.600 -0.054 0.000 1.228 9 K CA 0.642 56.922 56.287 -0.013 0.000 1.186 9 K CB -0.304 32.208 32.500 0.019 0.000 1.409 9 K HN 0.199 nan 8.250 nan 0.000 0.271 10 A N 1.060 123.809 122.820 -0.117 0.000 2.233 10 A HA 0.086 4.406 4.320 -0.000 0.000 0.163 10 A C 1.309 178.759 177.584 -0.223 0.000 1.845 10 A CA -0.336 51.528 52.037 -0.289 0.000 1.390 10 A CB 0.218 19.051 19.000 -0.278 0.000 1.601 10 A HN 0.354 nan 8.150 nan 0.000 0.398 11 K N 0.248 120.578 120.400 -0.118 0.000 2.167 11 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 11 K C -0.134 176.421 176.600 -0.075 0.000 1.052 11 K CA 0.609 56.847 56.287 -0.083 0.000 0.956 11 K CB 0.035 32.506 32.500 -0.048 0.000 0.735 11 K HN 0.382 nan 8.250 nan 0.000 0.451 12 R N 0.977 121.435 120.500 -0.071 0.000 2.220 12 R HA 0.102 4.442 4.340 -0.000 0.000 0.340 12 R C 0.615 176.872 176.300 -0.070 0.000 1.076 12 R CA 0.017 56.082 56.100 -0.058 0.000 0.920 12 R CB 0.592 30.866 30.300 -0.044 0.000 1.062 12 R HN -0.065 nan 8.270 nan 0.000 0.469 13 T N 1.920 116.434 114.554 -0.067 0.000 2.985 13 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 13 T C -1.032 173.632 174.700 -0.060 0.000 1.076 13 T CA -0.011 62.050 62.100 -0.065 0.000 1.135 13 T CB -0.689 68.147 68.868 -0.052 0.000 0.890 13 T HN 0.452 nan 8.240 nan 0.000 0.480 14 P HA -0.245 nan 4.420 nan 0.000 0.275 14 P C 0.073 177.284 177.300 -0.148 0.000 1.316 14 P CA 0.955 63.999 63.100 -0.095 0.000 1.322 14 P CB -0.072 31.581 31.700 -0.078 0.000 0.702 15 K N -0.038 120.230 120.400 -0.219 0.000 2.620 15 K HA -0.136 4.184 4.320 -0.000 0.000 0.276 15 K C 0.377 176.764 176.600 -0.355 0.000 0.978 15 K CA 1.016 57.006 56.287 -0.495 0.000 1.032 15 K CB -0.799 31.480 32.500 -0.368 0.000 0.832 15 K HN 0.276 nan 8.250 nan 0.000 0.496 16 F N -0.148 119.804 119.950 0.004 0.000 1.848 16 F HA -0.285 4.242 4.527 -0.000 0.000 0.276 16 F C 1.542 177.346 175.800 0.007 0.000 0.568 16 F CA 0.961 58.965 58.000 0.007 0.000 0.788 16 F CB -0.365 38.643 39.000 0.012 0.000 0.781 16 F HN 0.556 nan 8.300 nan 0.000 0.607 17 K N 0.545 121.041 120.400 0.160 0.000 2.665 17 K HA 0.310 4.630 4.320 -0.000 0.000 0.214 17 K C 0.240 176.906 176.600 0.111 0.000 1.032 17 K CA 0.396 56.741 56.287 0.096 0.000 1.198 17 K CB -0.122 32.412 32.500 0.057 0.000 0.941 17 K HN 0.532 nan 8.250 nan 0.000 0.491 18 V N 0.171 120.180 119.914 0.159 0.000 3.379 18 V HA 0.079 4.199 4.120 -0.000 0.000 0.249 18 V C 1.892 178.071 176.094 0.141 0.000 1.184 18 V CA 0.271 62.644 62.300 0.122 0.000 1.106 18 V CB -0.068 31.806 31.823 0.086 0.000 0.826 18 V HN 0.364 nan 8.190 nan 0.000 0.465 19 R N 1.000 121.605 120.500 0.174 0.000 2.240 19 R HA 0.310 4.650 4.340 -0.000 0.000 0.203 19 R C 1.257 177.685 176.300 0.213 0.000 1.011 19 R CA 0.624 56.846 56.100 0.204 0.000 1.007 19 R CB -0.082 30.340 30.300 0.203 0.000 0.911 19 R HN 0.477 nan 8.270 nan 0.000 0.468 20 A N 1.122 123.989 122.820 0.079 0.000 2.364 20 A HA 0.325 4.645 4.320 -0.000 0.000 0.258 20 A C -0.145 177.472 177.584 0.054 0.000 1.131 20 A CA 0.222 52.196 52.037 -0.106 0.000 0.800 20 A CB 0.064 19.022 19.000 -0.070 0.000 1.086 20 A HN 0.361 nan 8.150 nan 0.000 0.508 21 Y N -3.964 116.354 120.300 0.029 0.000 3.045 21 Y HA 0.479 5.029 4.550 -0.000 0.000 0.387 21 Y C 0.110 176.028 175.900 0.030 0.000 1.306 21 Y CA -0.775 57.341 58.100 0.027 0.000 1.121 21 Y CB -0.114 38.361 38.460 0.025 0.000 2.062 21 Y HN 0.856 nan 8.280 nan 0.000 0.416 22 T N -0.144 114.618 114.554 0.348 0.000 2.770 22 T HA 0.739 5.089 4.350 -0.000 0.000 0.281 22 T C -0.549 174.316 174.700 0.275 0.000 0.981 22 T CA -0.394 61.840 62.100 0.224 0.000 0.955 22 T CB 1.455 70.415 68.868 0.153 0.000 1.060 22 T HN 0.960 nan 8.240 nan 0.000 0.531 23 R N -0.588 120.019 120.500 0.178 0.000 4.635 23 R HA 0.172 4.512 4.340 -0.000 0.000 0.305 23 R C -0.849 175.522 176.300 0.118 0.000 0.882 23 R CA -0.355 55.840 56.100 0.158 0.000 1.298 23 R CB -0.410 29.990 30.300 0.166 0.000 1.324 23 R HN 1.097 nan 8.270 nan 0.000 0.544 24 C N 5.100 124.466 119.300 0.110 0.000 2.041 24 C HA -0.020 4.440 4.460 -0.000 0.000 0.416 24 C C 2.252 177.292 174.990 0.083 0.000 1.521 24 C CA 0.656 59.733 59.018 0.099 0.000 1.444 24 C CB -1.329 26.460 27.740 0.082 0.000 2.659 24 C HN 0.717 nan 8.230 nan 0.000 0.615 25 V N 6.581 126.546 119.914 0.085 0.000 2.511 25 V HA -0.272 3.848 4.120 -0.000 0.000 0.257 25 V C 2.200 178.325 176.094 0.053 0.000 1.088 25 V CA 2.872 65.212 62.300 0.067 0.000 1.098 25 V CB -0.657 31.209 31.823 0.070 0.000 0.674 25 V HN 1.005 nan 8.190 nan 0.000 0.470 26 R N -0.167 120.364 120.500 0.052 0.000 1.835 26 R HA 0.117 4.457 4.340 -0.000 0.000 0.162 26 R C 1.459 177.782 176.300 0.038 0.000 1.911 26 R CA 0.530 56.654 56.100 0.040 0.000 1.491 26 R CB -0.968 29.352 30.300 0.034 0.000 1.166 26 R HN 0.452 nan 8.270 nan 0.000 0.478 27 C N 2.408 121.730 119.300 0.037 0.000 2.663 27 C HA 0.470 4.930 4.460 -0.000 0.000 0.379 27 C C 1.778 176.795 174.990 0.044 0.000 1.255 27 C CA -0.846 58.193 59.018 0.035 0.000 1.503 27 C CB -0.787 26.971 27.740 0.030 0.000 2.187 27 C HN 0.781 nan 8.230 nan 0.000 0.580 28 G N 3.273 112.099 108.800 0.044 0.000 4.650 28 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.219 28 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.219 28 G C 0.984 175.922 174.900 0.062 0.000 1.051 28 G CA 0.878 46.010 45.100 0.054 0.000 0.587 28 G HN 0.990 nan 8.290 nan 0.000 0.811 29 R N -0.228 120.306 120.500 0.056 0.000 2.545 29 R HA 0.135 4.475 4.340 -0.000 0.000 0.269 29 R C 0.969 177.310 176.300 0.069 0.000 0.970 29 R CA 1.085 57.218 56.100 0.056 0.000 1.096 29 R CB 0.156 30.491 30.300 0.059 0.000 0.889 29 R HN 0.243 nan 8.270 nan 0.000 0.422 30 A N 4.365 127.215 122.820 0.050 0.000 2.624 30 A HA 0.342 4.662 4.320 -0.000 0.000 0.287 30 A C -0.344 177.244 177.584 0.007 0.000 1.087 30 A CA -0.333 51.728 52.037 0.039 0.000 0.964 30 A CB 0.263 19.267 19.000 0.005 0.000 1.231 30 A HN 0.582 nan 8.150 nan 0.000 0.551 31 R N -1.172 119.344 120.500 0.026 0.000 2.740 31 R HA 0.515 4.855 4.340 -0.000 0.000 0.273 31 R C -0.133 176.194 176.300 0.046 0.000 0.998 31 R CA -0.080 56.029 56.100 0.015 0.000 0.900 31 R CB 1.591 31.894 30.300 0.005 0.000 1.223 31 R HN 0.367 nan 8.270 nan 0.000 0.466 32 S N 0.235 115.955 115.700 0.033 0.000 3.614 32 S HA -0.123 4.347 4.470 -0.000 0.000 0.360 32 S C -0.412 174.290 174.600 0.170 0.000 1.023 32 S CA 0.491 58.734 58.200 0.072 0.000 1.114 32 S CB -0.951 62.318 63.200 0.116 0.000 0.907 32 S HN 0.385 nan 8.310 nan 0.000 0.470 33 V N 1.811 121.794 119.914 0.115 0.000 2.370 33 V HA 0.597 4.717 4.120 -0.000 0.000 0.279 33 V C 0.044 176.255 176.094 0.195 0.000 1.029 33 V CA -0.998 61.421 62.300 0.199 0.000 0.870 33 V CB 0.413 32.323 31.823 0.144 0.000 0.984 33 V HN 0.341 nan 8.190 nan 0.000 0.451 34 Y N 4.416 124.797 120.300 0.134 0.000 2.336 34 Y HA 0.426 4.976 4.550 -0.000 0.000 0.335 34 Y C 1.689 177.712 175.900 0.205 0.000 1.046 34 Y CA -0.872 57.334 58.100 0.177 0.000 1.198 34 Y CB 1.171 39.773 38.460 0.237 0.000 1.182 34 Y HN 0.639 nan 8.280 nan 0.000 0.502 35 R N 1.912 122.567 120.500 0.259 0.000 2.088 35 R HA -0.243 4.097 4.340 -0.000 0.000 0.232 35 R C 1.801 178.247 176.300 0.244 0.000 1.136 35 R CA 1.854 58.074 56.100 0.199 0.000 0.926 35 R CB -0.885 29.494 30.300 0.132 0.000 0.837 35 R HN 0.650 nan 8.270 nan 0.000 0.429 36 F N 1.305 121.318 119.950 0.106 0.000 2.082 36 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 36 F C 1.772 177.530 175.800 -0.070 0.000 1.091 36 F CA 1.562 59.559 58.000 -0.004 0.000 1.230 36 F CB -0.288 38.694 39.000 -0.029 0.000 0.983 36 F HN -0.072 nan 8.300 nan 0.000 0.485 37 F N -0.257 119.992 119.950 0.499 0.000 2.446 37 F HA 0.289 4.816 4.527 -0.000 0.000 0.292 37 F C 1.979 177.865 175.800 0.144 0.000 1.096 37 F CA 0.987 59.168 58.000 0.302 0.000 1.438 37 F CB -0.503 38.664 39.000 0.278 0.000 1.107 37 F HN 0.091 nan 8.300 nan 0.000 0.546 38 G N 1.576 110.586 108.800 0.350 0.000 2.212 38 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.255 38 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.255 38 G C -0.415 174.607 174.900 0.203 0.000 1.062 38 G CA 0.080 45.312 45.100 0.219 0.000 0.815 38 G HN 0.278 nan 8.290 nan 0.000 0.497 39 L N -1.006 120.360 121.223 0.238 0.000 2.415 39 L HA 0.593 4.933 4.340 -0.000 0.000 0.256 39 L C 1.097 178.069 176.870 0.171 0.000 1.010 39 L CA -1.139 53.791 54.840 0.150 0.000 0.826 39 L CB 2.202 44.299 42.059 0.064 0.000 1.405 39 L HN 0.501 nan 8.230 nan 0.000 0.410 40 C N -0.511 118.859 119.300 0.117 0.000 2.539 40 C HA 0.364 4.824 4.460 -0.000 0.000 0.392 40 C C 1.732 176.767 174.990 0.074 0.000 1.269 40 C CA -0.785 58.313 59.018 0.133 0.000 2.250 40 C CB 0.592 28.386 27.740 0.090 0.000 2.584 40 C HN 1.015 nan 8.230 nan 0.000 0.589 41 R N 1.672 122.245 120.500 0.121 0.000 2.316 41 R HA -0.101 4.238 4.340 -0.000 0.000 0.232 41 R C 1.163 177.453 176.300 -0.017 0.000 1.137 41 R CA 1.649 57.762 56.100 0.021 0.000 1.012 41 R CB -0.666 29.708 30.300 0.123 0.000 0.859 41 R HN 0.853 nan 8.270 nan 0.000 0.474 42 I N 0.181 120.756 120.570 0.009 0.000 2.272 42 I HA -0.233 3.937 4.170 -0.000 0.000 0.235 42 I C 2.067 178.174 176.117 -0.017 0.000 1.071 42 I CA 0.925 62.226 61.300 0.002 0.000 1.374 42 I CB -0.376 37.634 38.000 0.016 0.000 1.121 42 I HN 0.286 nan 8.210 nan 0.000 0.420 43 C N 0.760 120.051 119.300 -0.014 0.000 2.403 43 C HA -0.190 4.270 4.460 -0.000 0.000 0.277 43 C C 2.630 177.575 174.990 -0.076 0.000 1.248 43 C CA 0.407 59.409 59.018 -0.025 0.000 1.762 43 C CB -1.275 26.462 27.740 -0.006 0.000 2.014 43 C HN 0.523 nan 8.230 nan 0.000 0.486 44 L N 2.400 123.542 121.223 -0.134 0.000 1.934 44 L HA -0.217 4.123 4.340 -0.000 0.000 0.227 44 L C 2.678 179.425 176.870 -0.205 0.000 1.084 44 L CA 2.546 57.226 54.840 -0.267 0.000 0.790 44 L CB -1.087 40.751 42.059 -0.368 0.000 0.896 44 L HN 0.358 nan 8.230 nan 0.000 0.437 45 R N -0.568 119.848 120.500 -0.140 0.000 2.303 45 R HA -0.157 4.183 4.340 -0.000 0.000 0.225 45 R C 1.892 178.241 176.300 0.083 0.000 1.114 45 R CA 1.442 57.519 56.100 -0.038 0.000 1.007 45 R CB -0.329 29.994 30.300 0.038 0.000 0.861 45 R HN 0.684 nan 8.270 nan 0.000 0.471 46 E N 0.365 120.573 120.200 0.013 0.000 2.076 46 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 46 E C 1.988 178.604 176.600 0.026 0.000 0.979 46 E CA 1.171 57.589 56.400 0.030 0.000 0.807 46 E CB 0.057 29.759 29.700 0.004 0.000 0.761 46 E HN 0.390 nan 8.360 nan 0.000 0.454 47 L N 0.115 121.325 121.223 -0.022 0.000 2.168 47 L HA 0.085 4.424 4.340 -0.000 0.000 0.203 47 L C 2.592 179.433 176.870 -0.049 0.000 1.078 47 L CA 0.650 55.472 54.840 -0.029 0.000 0.780 47 L CB -0.461 41.569 42.059 -0.049 0.000 0.939 47 L HN 0.011 nan 8.230 nan 0.000 0.451 48 A N -0.349 122.399 122.820 -0.122 0.000 1.997 48 A HA -0.255 4.065 4.320 -0.000 0.000 0.221 48 A C 2.019 179.476 177.584 -0.211 0.000 1.172 48 A CA 1.712 53.629 52.037 -0.200 0.000 0.645 48 A CB -0.848 17.968 19.000 -0.307 0.000 0.813 48 A HN 0.480 nan 8.150 nan 0.000 0.454 49 H N -0.921 118.120 119.070 -0.049 0.000 2.539 49 H HA 0.114 4.670 4.556 -0.000 0.000 0.267 49 H C 1.303 176.619 175.328 -0.021 0.000 0.982 49 H CA 1.054 57.083 56.048 -0.032 0.000 1.146 49 H CB 0.285 30.028 29.762 -0.032 0.000 1.382 49 H HN 0.650 nan 8.280 nan 0.000 0.577 50 K N -1.012 119.425 120.400 0.062 0.000 2.335 50 K HA 0.182 4.502 4.320 -0.000 0.000 0.195 50 K C 1.387 178.000 176.600 0.021 0.000 1.058 50 K CA 0.632 56.943 56.287 0.040 0.000 0.988 50 K CB 1.374 33.892 32.500 0.028 0.000 0.880 50 K HN 0.226 nan 8.250 nan 0.000 0.513 51 G N 1.376 110.178 108.800 0.004 0.000 2.436 51 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.204 51 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.204 51 G C 0.732 175.640 174.900 0.012 0.000 1.026 51 G CA -0.020 45.083 45.100 0.005 0.000 0.658 51 G HN 0.233 nan 8.290 nan 0.000 0.499 52 Q N 0.164 119.973 119.800 0.014 0.000 2.592 52 Q HA 0.059 4.399 4.340 -0.000 0.000 0.219 52 Q C 0.578 176.603 176.000 0.041 0.000 0.984 52 Q CA 0.541 56.359 55.803 0.025 0.000 0.911 52 Q CB -0.107 28.643 28.738 0.021 0.000 0.962 52 Q HN 0.453 nan 8.270 nan 0.000 0.532 53 L N 1.836 123.079 121.223 0.034 0.000 2.313 53 L HA 0.342 4.682 4.340 -0.000 0.000 0.273 53 L C -2.308 174.626 176.870 0.107 0.000 1.028 53 L CA -1.940 52.948 54.840 0.080 0.000 0.871 53 L CB 1.030 43.074 42.059 -0.024 0.000 1.242 53 L HN -0.155 nan 8.230 nan 0.000 0.434 54 P HA 0.008 nan 4.420 nan 0.000 0.261 54 P C 0.919 178.289 177.300 0.117 0.000 1.173 54 P CA 0.653 63.817 63.100 0.106 0.000 0.760 54 P CB 0.632 32.392 31.700 0.099 0.000 0.783 55 G N 1.772 110.617 108.800 0.076 0.000 2.186 55 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.266 55 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.266 55 G C 0.162 175.100 174.900 0.064 0.000 0.982 55 G CA 0.122 45.261 45.100 0.065 0.000 0.670 55 G HN 0.528 nan 8.290 nan 0.000 0.533 56 V N 1.004 120.957 119.914 0.065 0.000 2.368 56 V HA 0.438 4.558 4.120 -0.000 0.000 0.266 56 V C 0.877 176.966 176.094 -0.008 0.000 1.045 56 V CA -0.433 61.888 62.300 0.035 0.000 0.899 56 V CB 1.201 33.035 31.823 0.017 0.000 1.006 56 V HN 0.423 nan 8.190 nan 0.000 0.470 57 R N 3.797 124.296 120.500 -0.002 0.000 2.265 57 R HA 0.268 4.608 4.340 -0.000 0.000 0.319 57 R C 0.494 176.785 176.300 -0.016 0.000 1.006 57 R CA -0.843 55.254 56.100 -0.005 0.000 0.880 57 R CB 0.631 30.940 30.300 0.015 0.000 1.077 57 R HN 0.486 nan 8.270 nan 0.000 0.454 58 K N 4.360 124.738 120.400 -0.037 0.000 1.925 58 K HA -0.019 4.300 4.320 -0.000 0.000 0.216 58 K C -0.387 176.224 176.600 0.018 0.000 1.159 58 K CA 0.314 56.576 56.287 -0.041 0.000 1.219 58 K CB -0.870 31.611 32.500 -0.032 0.000 1.143 58 K HN 0.729 nan 8.250 nan 0.000 0.258 59 A N 1.947 124.796 122.820 0.050 0.000 2.611 59 A HA 0.073 4.393 4.320 -0.000 0.000 0.259 59 A C 0.410 178.074 177.584 0.135 0.000 1.177 59 A CA 0.925 53.041 52.037 0.132 0.000 0.906 59 A CB -0.032 19.101 19.000 0.222 0.000 1.095 59 A HN 0.916 nan 8.150 nan 0.000 0.530 60 S N -1.923 113.932 115.700 0.259 0.000 2.727 60 S HA 0.513 4.983 4.470 -0.000 0.000 0.275 60 S C -1.119 173.710 174.600 0.382 0.000 0.995 60 S CA 0.593 58.873 58.200 0.134 0.000 0.893 60 S CB -0.416 62.811 63.200 0.045 0.000 1.135 60 S HN 2.585 nan 8.310 nan 0.000 0.460 61 W N 0.000 121.299 121.300 -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 57.345 57.345 -0.000 0.000 1.226 61 W CB 0.000 29.459 29.460 -0.001 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535