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 1ibk_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 0.039 0.000 1.274 2 A CA 0.000 52.065 52.037 0.047 0.000 0.836 2 A CB 0.000 19.023 19.000 0.038 0.000 0.831 3 R N 0.600 121.126 120.500 0.043 0.000 2.393 3 R HA 0.511 4.851 4.340 -0.000 0.000 0.310 3 R C 0.960 177.281 176.300 0.035 0.000 0.968 3 R CA -0.637 55.484 56.100 0.034 0.000 0.867 3 R CB 1.337 31.657 30.300 0.034 0.000 1.124 3 R HN 0.323 nan 8.270 nan 0.000 0.450 4 K N 1.743 122.158 120.400 0.025 0.000 2.127 4 K HA -0.294 4.026 4.320 -0.000 0.000 0.208 4 K C 1.841 178.455 176.600 0.024 0.000 1.047 4 K CA 2.044 58.344 56.287 0.021 0.000 0.927 4 K CB -0.186 32.323 32.500 0.015 0.000 0.716 4 K HN 0.711 nan 8.250 nan 0.000 0.450 5 A N 1.349 124.185 122.820 0.027 0.000 1.892 5 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 5 A C 1.841 179.451 177.584 0.043 0.000 1.188 5 A CA 1.414 53.469 52.037 0.030 0.000 0.631 5 A CB -0.549 18.468 19.000 0.029 0.000 0.822 5 A HN 0.256 nan 8.150 nan 0.000 0.447 6 L N -0.170 121.086 121.223 0.056 0.000 2.672 6 L HA 0.240 4.580 4.340 -0.000 0.000 0.236 6 L C -0.069 176.860 176.870 0.098 0.000 1.186 6 L CA 0.100 54.993 54.840 0.090 0.000 0.977 6 L CB -0.112 42.006 42.059 0.099 0.000 1.203 6 L HN 0.398 nan 8.230 nan 0.000 0.448 7 I N -0.555 120.045 120.570 0.049 0.000 3.176 7 I HA 0.033 4.203 4.170 -0.000 0.000 0.339 7 I C 1.354 177.461 176.117 -0.017 0.000 1.505 7 I CA 0.014 61.322 61.300 0.014 0.000 0.969 7 I CB 0.325 38.334 38.000 0.015 0.000 1.636 7 I HN 0.107 nan 8.210 nan 0.000 0.523 8 E N 1.969 122.162 120.200 -0.011 0.000 2.478 8 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 8 E C 1.635 178.200 176.600 -0.058 0.000 1.045 8 E CA 0.380 56.768 56.400 -0.020 0.000 0.868 8 E CB 0.067 29.768 29.700 0.002 0.000 0.885 8 E HN 0.267 nan 8.360 nan 0.000 0.505 9 K N 1.772 122.101 120.400 -0.119 0.000 2.077 9 K HA -0.187 4.133 4.320 -0.000 0.000 0.213 9 K C 1.874 178.380 176.600 -0.156 0.000 1.051 9 K CA 1.885 58.033 56.287 -0.231 0.000 0.929 9 K CB -0.674 31.502 32.500 -0.540 0.000 0.715 9 K HN 0.194 nan 8.250 nan 0.000 0.451 10 A N 2.041 124.789 122.820 -0.119 0.000 2.032 10 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 10 A C 1.906 179.456 177.584 -0.056 0.000 1.165 10 A CA 2.261 54.251 52.037 -0.078 0.000 0.645 10 A CB -0.610 18.357 19.000 -0.054 0.000 0.807 10 A HN 0.650 nan 8.150 nan 0.000 0.453 11 K N -2.158 118.213 120.400 -0.049 0.000 2.574 11 K HA -0.071 4.249 4.320 -0.000 0.000 0.193 11 K C 1.283 177.862 176.600 -0.035 0.000 1.035 11 K CA 0.527 56.793 56.287 -0.034 0.000 0.982 11 K CB 0.032 32.517 32.500 -0.025 0.000 0.795 11 K HN 0.191 nan 8.250 nan 0.000 0.491 12 R N 0.011 120.484 120.500 -0.046 0.000 4.010 12 R HA -0.194 4.146 4.340 -0.000 0.000 0.264 12 R C -0.296 175.988 176.300 -0.027 0.000 0.283 12 R CA 2.703 58.779 56.100 -0.039 0.000 0.943 12 R CB -2.410 27.872 30.300 -0.030 0.000 0.975 12 R HN 0.544 nan 8.270 nan 0.000 0.569 13 T N 1.916 116.455 114.554 -0.025 0.000 3.151 13 T HA -0.148 4.202 4.350 -0.000 0.000 0.438 13 T C -1.337 173.354 174.700 -0.015 0.000 0.772 13 T CA 0.756 62.840 62.100 -0.026 0.000 2.200 13 T CB -0.407 68.446 68.868 -0.025 0.000 1.653 13 T HN 0.450 nan 8.240 nan 0.000 0.581 14 P HA -0.097 nan 4.420 nan 0.000 0.215 14 P C 1.023 178.340 177.300 0.029 0.000 1.157 14 P CA 1.647 64.769 63.100 0.036 0.000 0.863 14 P CB 0.121 31.852 31.700 0.051 0.000 0.787 15 K N -3.284 117.054 120.400 -0.103 0.000 3.576 15 K HA -0.137 4.183 4.320 -0.000 0.000 0.266 15 K C -0.967 175.157 176.600 -0.793 0.000 0.969 15 K CA 0.691 56.757 56.287 -0.369 0.000 1.137 15 K CB -1.196 31.168 32.500 -0.227 0.000 1.294 15 K HN 0.219 nan 8.250 nan 0.000 0.536 16 F N 0.645 120.605 119.950 0.017 0.000 2.683 16 F HA 0.171 4.698 4.527 -0.000 0.000 0.333 16 F C 0.472 176.284 175.800 0.020 0.000 1.160 16 F CA -0.594 57.416 58.000 0.017 0.000 1.099 16 F CB 1.212 40.223 39.000 0.019 0.000 1.344 16 F HN -0.091 nan 8.300 nan 0.000 0.534 17 K N 0.128 120.632 120.400 0.173 0.000 2.520 17 K HA -0.065 4.255 4.320 -0.000 0.000 0.197 17 K C 0.507 177.175 176.600 0.113 0.000 1.043 17 K CA 1.599 57.951 56.287 0.109 0.000 0.944 17 K CB -0.463 32.080 32.500 0.071 0.000 0.770 17 K HN 0.439 nan 8.250 nan 0.000 0.480 18 V N -1.665 118.332 119.914 0.140 0.000 3.021 18 V HA 0.408 4.528 4.120 -0.000 0.000 0.385 18 V C 0.462 176.618 176.094 0.104 0.000 1.303 18 V CA -0.567 61.790 62.300 0.094 0.000 1.471 18 V CB -0.816 31.037 31.823 0.051 0.000 1.419 18 V HN 0.316 nan 8.190 nan 0.000 0.551 19 R N 0.412 120.997 120.500 0.142 0.000 2.526 19 R HA 0.503 4.843 4.340 -0.000 0.000 0.346 19 R C 0.836 177.273 176.300 0.228 0.000 0.926 19 R CA 0.377 56.581 56.100 0.174 0.000 1.147 19 R CB 1.182 31.599 30.300 0.196 0.000 1.629 19 R HN 0.563 nan 8.270 nan 0.000 0.516 20 A N 1.394 124.308 122.820 0.157 0.000 2.462 20 A HA 0.243 4.563 4.320 -0.000 0.000 0.243 20 A C -0.328 177.381 177.584 0.207 0.000 1.076 20 A CA 0.329 52.430 52.037 0.107 0.000 0.773 20 A CB -0.214 18.817 19.000 0.052 0.000 1.010 20 A HN 0.442 nan 8.150 nan 0.000 0.493 21 Y N 0.343 120.661 120.300 0.030 0.000 2.640 21 Y HA 0.355 4.905 4.550 -0.000 0.000 0.295 21 Y C 0.826 176.746 175.900 0.032 0.000 1.023 21 Y CA -0.189 57.928 58.100 0.029 0.000 1.163 21 Y CB -0.833 37.644 38.460 0.028 0.000 1.145 21 Y HN 1.190 nan 8.280 nan 0.000 0.609 22 T N -1.284 113.327 114.554 0.095 0.000 12.652 22 T HA -0.454 3.896 4.350 -0.000 0.000 0.418 22 T C 0.652 175.382 174.700 0.050 0.000 1.442 22 T CA 1.586 63.731 62.100 0.076 0.000 2.373 22 T CB -1.232 67.708 68.868 0.121 0.000 2.832 22 T HN 0.919 nan 8.240 nan 0.000 0.758 23 R N -0.084 120.496 120.500 0.133 0.000 3.787 23 R HA -0.108 4.232 4.340 -0.000 0.000 0.522 23 R C 0.013 176.363 176.300 0.084 0.000 0.298 23 R CA 0.471 56.640 56.100 0.114 0.000 1.623 23 R CB -1.524 28.792 30.300 0.026 0.000 1.117 23 R HN 1.058 nan 8.270 nan 0.000 0.540 24 C N 1.273 120.620 119.300 0.078 0.000 2.369 24 C HA 0.329 4.789 4.460 -0.000 0.000 0.358 24 C C 2.216 177.234 174.990 0.046 0.000 1.274 24 C CA 0.084 59.143 59.018 0.068 0.000 1.935 24 C CB 0.591 28.369 27.740 0.062 0.000 2.431 24 C HN 0.550 nan 8.230 nan 0.000 0.545 25 V N 6.100 126.042 119.914 0.047 0.000 3.444 25 V HA 0.003 4.123 4.120 -0.000 0.000 0.271 25 V C 1.695 177.805 176.094 0.027 0.000 1.188 25 V CA 2.160 64.479 62.300 0.032 0.000 1.168 25 V CB -0.997 30.848 31.823 0.037 0.000 0.810 25 V HN 0.977 nan 8.190 nan 0.000 0.500 26 R N -0.915 119.603 120.500 0.029 0.000 2.580 26 R HA 0.070 4.410 4.340 -0.000 0.000 0.169 26 R C 2.230 178.543 176.300 0.020 0.000 1.399 26 R CA 1.051 57.164 56.100 0.021 0.000 1.206 26 R CB -0.580 29.729 30.300 0.015 0.000 1.215 26 R HN 0.523 nan 8.270 nan 0.000 0.486 27 C N 0.595 119.908 119.300 0.023 0.000 2.539 27 C HA 0.449 4.909 4.460 -0.000 0.000 0.268 27 C C 1.436 176.446 174.990 0.033 0.000 1.395 27 C CA 0.043 59.075 59.018 0.024 0.000 1.757 27 C CB -0.690 27.063 27.740 0.021 0.000 1.851 27 C HN 0.842 nan 8.230 nan 0.000 0.545 28 G N 1.510 110.334 108.800 0.040 0.000 2.198 28 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 28 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 28 G C 0.552 175.493 174.900 0.068 0.000 1.025 28 G CA 0.753 45.882 45.100 0.049 0.000 0.769 28 G HN 0.852 nan 8.290 nan 0.000 0.507 29 R N -0.065 120.476 120.500 0.068 0.000 0.855 29 R HA 0.543 4.883 4.340 -0.000 0.000 0.046 29 R C 1.992 178.356 176.300 0.107 0.000 0.423 29 R CA 2.584 58.729 56.100 0.075 0.000 2.157 29 R CB -0.359 29.982 30.300 0.069 0.000 0.469 29 R HN 1.394 nan 8.270 nan 0.000 0.801 30 A N -2.869 120.017 122.820 0.110 0.000 2.836 30 A HA 0.046 4.366 4.320 -0.000 0.000 0.206 30 A C 1.639 179.282 177.584 0.100 0.000 2.193 30 A CA 0.514 52.634 52.037 0.138 0.000 1.435 30 A CB -0.786 18.299 19.000 0.142 0.000 0.911 30 A HN 0.380 nan 8.150 nan 0.000 0.430 31 R N 1.535 122.079 120.500 0.073 0.000 2.148 31 R HA 0.007 4.347 4.340 -0.000 0.000 0.227 31 R C 1.157 177.505 176.300 0.081 0.000 1.103 31 R CA 1.963 58.099 56.100 0.059 0.000 0.983 31 R CB -0.058 30.268 30.300 0.044 0.000 0.874 31 R HN 0.773 nan 8.270 nan 0.000 0.451 32 S N -1.291 114.477 115.700 0.113 0.000 3.025 32 S HA 0.148 4.618 4.470 -0.000 0.000 0.251 32 S C -0.164 174.593 174.600 0.262 0.000 0.954 32 S CA -0.509 57.793 58.200 0.169 0.000 1.092 32 S CB -0.172 63.133 63.200 0.176 0.000 1.079 32 S HN 0.040 nan 8.310 nan 0.000 0.543 33 V N 0.431 120.465 119.914 0.201 0.000 2.509 33 V HA 0.261 4.381 4.120 -0.000 0.000 0.297 33 V C 0.084 176.357 176.094 0.299 0.000 1.014 33 V CA 0.085 62.522 62.300 0.228 0.000 1.127 33 V CB -1.063 30.858 31.823 0.164 0.000 0.925 33 V HN 0.472 nan 8.190 nan 0.000 0.480 34 Y N 5.093 125.482 120.300 0.148 0.000 2.960 34 Y HA 0.385 4.935 4.550 -0.000 0.000 0.393 34 Y C 1.648 177.703 175.900 0.259 0.000 1.118 34 Y CA -0.264 57.962 58.100 0.210 0.000 1.850 34 Y CB -0.630 37.997 38.460 0.279 0.000 1.827 34 Y HN 0.823 nan 8.280 nan 0.000 0.463 35 R N -0.724 119.916 120.500 0.234 0.000 3.522 35 R HA -0.427 3.913 4.340 -0.000 0.000 0.490 35 R C 1.715 178.137 176.300 0.204 0.000 0.471 35 R CA 2.631 58.834 56.100 0.171 0.000 0.322 35 R CB -1.660 28.704 30.300 0.106 0.000 0.589 35 R HN 0.524 nan 8.270 nan 0.000 0.245 36 F N 0.026 119.975 119.950 -0.001 0.000 2.286 36 F HA -0.263 4.264 4.527 -0.000 0.000 0.301 36 F C 1.578 177.176 175.800 -0.337 0.000 1.043 36 F CA 2.067 59.952 58.000 -0.193 0.000 1.380 36 F CB -0.054 38.765 39.000 -0.302 0.000 1.087 36 F HN 0.236 nan 8.300 nan 0.000 0.537 37 F N -1.786 118.323 119.950 0.265 0.000 2.699 37 F HA 0.322 4.849 4.527 0.000 0.000 0.295 37 F C 1.977 177.824 175.800 0.078 0.000 1.052 37 F CA 0.518 58.610 58.000 0.153 0.000 1.239 37 F CB 0.072 39.205 39.000 0.222 0.000 1.018 37 F HN -0.132 nan 8.300 nan 0.000 0.627 38 G N 1.518 110.495 108.800 0.295 0.000 2.176 38 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.253 38 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.253 38 G C 0.115 175.119 174.900 0.173 0.000 0.979 38 G CA 0.111 45.316 45.100 0.175 0.000 0.641 38 G HN 0.209 nan 8.290 nan 0.000 0.530 39 L N 0.695 122.055 121.223 0.228 0.000 2.375 39 L HA 0.634 4.974 4.340 -0.000 0.000 0.268 39 L C 1.627 178.570 176.870 0.121 0.000 1.058 39 L CA -0.787 54.125 54.840 0.120 0.000 0.803 39 L CB 1.351 43.418 42.059 0.012 0.000 1.212 39 L HN 0.505 nan 8.230 nan 0.000 0.451 40 C N 0.116 119.448 119.300 0.052 0.000 2.362 40 C HA 0.417 4.877 4.460 -0.000 0.000 0.363 40 C C 1.804 176.764 174.990 -0.049 0.000 1.220 40 C CA -0.864 58.191 59.018 0.062 0.000 2.379 40 C CB 1.101 28.873 27.740 0.053 0.000 2.351 40 C HN 1.018 nan 8.230 nan 0.000 0.582 41 R N 1.501 121.980 120.500 -0.035 0.000 2.133 41 R HA -0.165 4.175 4.340 -0.000 0.000 0.247 41 R C 1.426 177.630 176.300 -0.160 0.000 1.151 41 R CA 2.547 58.545 56.100 -0.169 0.000 0.971 41 R CB -0.772 29.512 30.300 -0.025 0.000 0.866 41 R HN 0.832 nan 8.270 nan 0.000 0.447 42 I N 0.386 120.908 120.570 -0.080 0.000 2.162 42 I HA -0.261 3.909 4.170 -0.000 0.000 0.238 42 I C 2.355 178.420 176.117 -0.088 0.000 1.076 42 I CA 1.226 62.488 61.300 -0.063 0.000 1.353 42 I CB -0.577 37.409 38.000 -0.023 0.000 1.063 42 I HN 0.292 nan 8.210 nan 0.000 0.408 43 C N 1.201 120.452 119.300 -0.080 0.000 2.398 43 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 43 C C 2.808 177.700 174.990 -0.163 0.000 1.222 43 C CA 0.965 59.930 59.018 -0.088 0.000 1.746 43 C CB -1.254 26.453 27.740 -0.054 0.000 2.039 43 C HN 0.612 nan 8.230 nan 0.000 0.470 44 L N 1.464 122.531 121.223 -0.260 0.000 2.191 44 L HA -0.057 4.283 4.340 -0.000 0.000 0.212 44 L C 2.335 178.979 176.870 -0.376 0.000 1.103 44 L CA 1.965 56.550 54.840 -0.426 0.000 0.769 44 L CB -0.940 40.732 42.059 -0.646 0.000 0.908 44 L HN 0.267 nan 8.230 nan 0.000 0.438 45 R N -0.538 119.783 120.500 -0.298 0.000 2.100 45 R HA -0.015 4.325 4.340 -0.000 0.000 0.220 45 R C 2.145 178.298 176.300 -0.246 0.000 1.091 45 R CA 0.994 56.897 56.100 -0.329 0.000 0.986 45 R CB -0.043 30.126 30.300 -0.217 0.000 0.888 45 R HN 0.567 nan 8.270 nan 0.000 0.444 46 E N 0.493 120.639 120.200 -0.090 0.000 2.047 46 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 46 E C 2.039 178.633 176.600 -0.011 0.000 0.987 46 E CA 1.230 57.639 56.400 0.016 0.000 0.799 46 E CB -0.046 29.654 29.700 0.001 0.000 0.752 46 E HN 0.325 nan 8.360 nan 0.000 0.449 47 L N 0.681 121.857 121.223 -0.078 0.000 2.072 47 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 47 L C 2.640 179.461 176.870 -0.082 0.000 1.079 47 L CA 0.858 55.658 54.840 -0.067 0.000 0.752 47 L CB -0.460 41.546 42.059 -0.088 0.000 0.906 47 L HN 0.117 nan 8.230 nan 0.000 0.436 48 A N -0.681 122.033 122.820 -0.177 0.000 1.917 48 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 48 A C 2.115 179.627 177.584 -0.120 0.000 1.182 48 A CA 1.674 53.599 52.037 -0.187 0.000 0.633 48 A CB -0.814 18.002 19.000 -0.306 0.000 0.819 48 A HN 0.430 nan 8.150 nan 0.000 0.448 49 H N -0.091 118.953 119.070 -0.044 0.000 2.421 49 H HA -0.055 4.501 4.556 -0.000 0.000 0.298 49 H C 1.991 177.309 175.328 -0.017 0.000 1.087 49 H CA 1.658 57.690 56.048 -0.027 0.000 1.330 49 H CB -0.089 29.656 29.762 -0.029 0.000 1.388 49 H HN 0.585 nan 8.280 nan 0.000 0.526 50 K N -1.026 119.431 120.400 0.096 0.000 1.975 50 K HA 0.030 4.350 4.320 -0.000 0.000 0.210 50 K C 1.532 178.155 176.600 0.038 0.000 1.041 50 K CA 1.229 57.548 56.287 0.054 0.000 0.942 50 K CB 0.327 32.848 32.500 0.034 0.000 0.729 50 K HN 0.395 nan 8.250 nan 0.000 0.439 51 G N -0.763 108.052 108.800 0.026 0.000 3.578 51 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.220 51 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.220 51 G C 0.749 175.667 174.900 0.029 0.000 0.933 51 G CA -0.278 44.839 45.100 0.028 0.000 0.847 51 G HN 0.059 nan 8.290 nan 0.000 0.612 52 Q N 0.237 120.051 119.800 0.022 0.000 2.217 52 Q HA -0.070 4.270 4.340 -0.000 0.000 0.209 52 Q C 1.105 177.136 176.000 0.051 0.000 0.988 52 Q CA 0.923 56.743 55.803 0.028 0.000 0.878 52 Q CB -0.241 28.506 28.738 0.015 0.000 0.909 52 Q HN 0.571 nan 8.270 nan 0.000 0.424 53 L N 3.885 125.140 121.223 0.052 0.000 2.272 53 L HA 0.298 4.638 4.340 -0.000 0.000 0.284 53 L C -2.076 174.866 176.870 0.120 0.000 1.045 53 L CA -1.818 53.095 54.840 0.122 0.000 0.842 53 L CB 0.654 42.765 42.059 0.086 0.000 1.224 53 L HN -0.108 nan 8.230 nan 0.000 0.430 54 P HA 0.025 nan 4.420 nan 0.000 0.268 54 P C 0.928 178.294 177.300 0.110 0.000 1.205 54 P CA 0.578 63.735 63.100 0.095 0.000 0.771 54 P CB 1.309 33.056 31.700 0.078 0.000 0.858 55 G N 2.100 110.947 108.800 0.079 0.000 2.228 55 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.270 55 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.270 55 G C 0.240 175.189 174.900 0.080 0.000 0.976 55 G CA 0.233 45.376 45.100 0.073 0.000 0.636 55 G HN 0.525 nan 8.290 nan 0.000 0.542 56 V N 2.256 122.230 119.914 0.101 0.000 2.153 56 V HA 0.318 4.438 4.120 -0.000 0.000 0.250 56 V C 1.220 177.339 176.094 0.042 0.000 1.334 56 V CA 0.203 62.559 62.300 0.094 0.000 1.249 56 V CB 0.007 31.907 31.823 0.128 0.000 1.371 56 V HN 0.523 nan 8.190 nan 0.000 0.498 57 R N 2.560 123.084 120.500 0.039 0.000 2.580 57 R HA 0.335 4.675 4.340 -0.000 0.000 0.267 57 R C 0.302 176.620 176.300 0.031 0.000 1.125 57 R CA -0.737 55.383 56.100 0.034 0.000 1.188 57 R CB 0.619 30.943 30.300 0.039 0.000 1.155 57 R HN 0.384 nan 8.270 nan 0.000 0.586 58 K N 1.257 121.682 120.400 0.042 0.000 2.297 58 K HA 0.158 4.478 4.320 -0.000 0.000 0.286 58 K C -0.585 176.072 176.600 0.093 0.000 1.053 58 K CA -0.134 56.185 56.287 0.053 0.000 0.940 58 K CB 1.464 34.003 32.500 0.064 0.000 1.019 58 K HN 0.637 nan 8.250 nan 0.000 0.475 59 A N 2.365 125.261 122.820 0.126 0.000 2.477 59 A HA 0.202 4.522 4.320 -0.000 0.000 0.246 59 A C 0.113 177.900 177.584 0.339 0.000 1.078 59 A CA 0.241 52.419 52.037 0.235 0.000 0.770 59 A CB 0.372 19.546 19.000 0.289 0.000 1.011 59 A HN 0.591 nan 8.150 nan 0.000 0.494 60 S N 1.864 117.853 115.700 0.482 0.000 2.560 60 S HA 0.666 5.136 4.470 -0.000 0.000 0.283 60 S C -1.181 173.753 174.600 0.557 0.000 1.141 60 S CA 0.049 58.473 58.200 0.373 0.000 0.902 60 S CB 0.253 63.547 63.200 0.156 0.000 1.104 60 S HN 1.881 nan 8.310 nan 0.000 0.454 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 57.348 57.345 0.004 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