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 3pyu_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 0.027 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 0.024 0.000 0.831 3 R N -0.424 120.092 120.500 0.027 0.000 2.383 3 R HA 0.188 4.528 4.340 -0.000 0.000 0.205 3 R C 1.505 177.826 176.300 0.034 0.000 0.875 3 R CA 0.978 57.096 56.100 0.031 0.000 1.039 3 R CB 0.132 30.446 30.300 0.024 0.000 1.267 3 R HN 0.276 nan 8.270 nan 0.000 0.635 4 K N 0.900 121.317 120.400 0.028 0.000 2.099 4 K HA 0.214 4.534 4.320 -0.000 0.000 0.203 4 K C 1.497 178.114 176.600 0.029 0.000 1.047 4 K CA 1.457 57.760 56.287 0.026 0.000 0.963 4 K CB -0.112 32.399 32.500 0.019 0.000 0.759 4 K HN 0.148 nan 8.250 nan 0.000 0.451 5 A N 0.210 123.047 122.820 0.028 0.000 2.248 5 A HA 0.053 4.373 4.320 -0.000 0.000 0.210 5 A C 1.682 179.291 177.584 0.042 0.000 1.174 5 A CA 0.878 52.933 52.037 0.029 0.000 0.750 5 A CB -0.446 18.570 19.000 0.025 0.000 0.780 5 A HN 0.354 nan 8.150 nan 0.000 0.478 6 L N -1.421 119.836 121.223 0.055 0.000 2.766 6 L HA 0.142 4.482 4.340 -0.000 0.000 0.241 6 L C 1.908 178.838 176.870 0.100 0.000 1.080 6 L CA 0.284 55.178 54.840 0.090 0.000 0.909 6 L CB 0.149 42.268 42.059 0.100 0.000 1.277 6 L HN 0.496 nan 8.230 nan 0.000 0.510 7 I N -2.461 118.152 120.570 0.071 0.000 2.676 7 I HA -0.080 4.090 4.170 -0.000 0.000 0.259 7 I C 2.087 178.219 176.117 0.025 0.000 1.194 7 I CA 1.320 62.654 61.300 0.057 0.000 1.473 7 I CB -0.380 37.648 38.000 0.048 0.000 1.096 7 I HN 0.026 nan 8.210 nan 0.000 0.443 8 E N 1.571 121.784 120.200 0.021 0.000 2.122 8 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 8 E C 2.127 178.723 176.600 -0.008 0.000 0.977 8 E CA 0.928 57.331 56.400 0.005 0.000 0.820 8 E CB -0.179 29.526 29.700 0.008 0.000 0.770 8 E HN 0.504 nan 8.360 nan 0.000 0.462 9 K N -0.397 120.007 120.400 0.007 0.000 2.362 9 K HA -0.031 4.289 4.320 -0.000 0.000 0.200 9 K C 1.632 178.195 176.600 -0.061 0.000 1.046 9 K CA 0.888 57.174 56.287 -0.002 0.000 0.952 9 K CB -0.023 32.502 32.500 0.042 0.000 0.753 9 K HN 0.158 nan 8.250 nan 0.000 0.466 10 A N 0.965 123.727 122.820 -0.097 0.000 1.970 10 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 10 A C 1.551 179.021 177.584 -0.190 0.000 1.170 10 A CA 0.880 52.759 52.037 -0.263 0.000 0.645 10 A CB -0.038 18.816 19.000 -0.243 0.000 0.816 10 A HN 0.194 nan 8.150 nan 0.000 0.447 11 K N -0.786 119.554 120.400 -0.100 0.000 2.551 11 K HA 0.061 4.381 4.320 -0.000 0.000 0.192 11 K C 1.808 178.369 176.600 -0.065 0.000 1.027 11 K CA 0.280 56.524 56.287 -0.072 0.000 1.059 11 K CB 0.075 32.550 32.500 -0.041 0.000 0.831 11 K HN 0.405 nan 8.250 nan 0.000 0.508 12 R N 0.232 120.687 120.500 -0.074 0.000 2.074 12 R HA -0.010 4.330 4.340 -0.000 0.000 0.218 12 R C 0.049 176.310 176.300 -0.065 0.000 1.137 12 R CA 1.085 57.150 56.100 -0.059 0.000 0.998 12 R CB 0.280 30.552 30.300 -0.047 0.000 0.895 12 R HN -0.050 nan 8.270 nan 0.000 0.442 13 T N 1.427 115.934 114.554 -0.079 0.000 3.639 13 T HA -0.101 4.249 4.350 -0.000 0.000 0.386 13 T C -2.007 172.649 174.700 -0.073 0.000 0.764 13 T CA 0.588 62.645 62.100 -0.072 0.000 1.954 13 T CB -0.798 68.031 68.868 -0.066 0.000 1.755 13 T HN 0.455 nan 8.240 nan 0.000 0.715 14 P HA 0.065 nan 4.420 nan 0.000 0.217 14 P C 0.824 178.020 177.300 -0.174 0.000 1.154 14 P CA 0.902 63.940 63.100 -0.103 0.000 0.841 14 P CB 0.453 32.101 31.700 -0.086 0.000 0.790 15 K N 0.071 120.344 120.400 -0.212 0.000 2.526 15 K HA 0.306 4.626 4.320 -0.000 0.000 0.256 15 K C 0.701 177.102 176.600 -0.332 0.000 1.035 15 K CA -0.930 55.072 56.287 -0.476 0.000 1.011 15 K CB -0.395 31.767 32.500 -0.562 0.000 1.343 15 K HN -0.031 nan 8.250 nan 0.000 0.510 16 F N 1.675 121.630 119.950 0.007 0.000 2.647 16 F HA -0.144 4.383 4.527 -0.000 0.000 0.363 16 F C 1.840 177.646 175.800 0.010 0.000 1.130 16 F CA 0.067 58.072 58.000 0.009 0.000 1.351 16 F CB -0.208 38.800 39.000 0.012 0.000 1.026 16 F HN 0.491 nan 8.300 nan 0.000 0.607 17 K N -0.239 120.266 120.400 0.174 0.000 2.439 17 K HA 0.025 4.345 4.320 -0.000 0.000 0.197 17 K C 0.673 177.338 176.600 0.108 0.000 1.041 17 K CA 0.958 57.305 56.287 0.099 0.000 0.970 17 K CB -0.376 32.162 32.500 0.064 0.000 0.773 17 K HN 0.496 nan 8.250 nan 0.000 0.479 18 V N 1.820 121.816 119.914 0.136 0.000 3.515 18 V HA 0.044 4.164 4.120 -0.000 0.000 0.298 18 V C 1.186 177.364 176.094 0.139 0.000 1.206 18 V CA 0.685 63.049 62.300 0.108 0.000 1.253 18 V CB -1.341 30.522 31.823 0.066 0.000 1.035 18 V HN 0.382 nan 8.190 nan 0.000 0.428 19 R N 0.031 120.625 120.500 0.156 0.000 2.612 19 R HA 0.321 4.661 4.340 -0.000 0.000 0.260 19 R C 1.324 177.688 176.300 0.106 0.000 0.943 19 R CA 0.525 56.738 56.100 0.189 0.000 1.036 19 R CB 0.507 30.923 30.300 0.192 0.000 1.520 19 R HN 0.337 nan 8.270 nan 0.000 0.563 20 A N 2.599 125.440 122.820 0.035 0.000 3.004 20 A HA 0.039 4.359 4.320 -0.000 0.000 0.252 20 A C 0.011 177.563 177.584 -0.054 0.000 1.802 20 A CA -0.170 51.825 52.037 -0.070 0.000 1.424 20 A CB -1.465 17.514 19.000 -0.034 0.000 1.005 20 A HN 0.351 nan 8.150 nan 0.000 0.631 21 Y N 0.042 120.360 120.300 0.032 0.000 2.497 21 Y HA 0.416 4.966 4.550 -0.000 0.000 0.334 21 Y C 0.981 176.898 175.900 0.029 0.000 1.199 21 Y CA -0.547 57.569 58.100 0.028 0.000 1.425 21 Y CB -0.374 38.101 38.460 0.026 0.000 1.291 21 Y HN 0.390 nan 8.280 nan 0.000 0.562 22 T N 1.324 116.008 114.554 0.217 0.000 2.856 22 T HA 0.290 4.640 4.350 -0.000 0.000 0.329 22 T C -0.208 174.618 174.700 0.209 0.000 1.094 22 T CA -0.223 61.967 62.100 0.150 0.000 1.112 22 T CB 0.889 69.834 68.868 0.128 0.000 1.009 22 T HN 0.989 nan 8.240 nan 0.000 0.550 23 R N -0.092 120.487 120.500 0.132 0.000 2.690 23 R HA 0.502 4.842 4.340 -0.000 0.000 0.269 23 R C -1.260 175.103 176.300 0.106 0.000 1.037 23 R CA -0.642 55.539 56.100 0.134 0.000 0.877 23 R CB 0.995 31.345 30.300 0.084 0.000 1.255 23 R HN 1.020 nan 8.270 nan 0.000 0.467 24 C N 2.445 121.807 119.300 0.103 0.000 2.459 24 C HA 0.451 4.911 4.460 -0.000 0.000 0.374 24 C C 1.518 176.553 174.990 0.075 0.000 1.241 24 C CA -0.417 58.658 59.018 0.095 0.000 2.352 24 C CB 0.642 28.434 27.740 0.086 0.000 2.490 24 C HN 0.624 nan 8.230 nan 0.000 0.583 25 V N 4.685 124.644 119.914 0.076 0.000 2.725 25 V HA -0.002 4.118 4.120 -0.000 0.000 0.247 25 V C 2.321 178.444 176.094 0.049 0.000 1.058 25 V CA 1.524 63.860 62.300 0.060 0.000 1.080 25 V CB -0.758 31.106 31.823 0.068 0.000 0.713 25 V HN 0.833 nan 8.190 nan 0.000 0.465 26 R N 0.173 120.703 120.500 0.051 0.000 2.062 26 R HA -0.013 4.327 4.340 -0.000 0.000 0.218 26 R C 2.386 178.706 176.300 0.034 0.000 1.161 26 R CA 1.575 57.698 56.100 0.039 0.000 0.994 26 R CB -0.568 29.753 30.300 0.036 0.000 0.888 26 R HN 0.655 nan 8.270 nan 0.000 0.442 27 C N -1.536 117.786 119.300 0.037 0.000 2.551 27 C HA 0.420 4.880 4.460 -0.000 0.000 0.277 27 C C 1.547 176.561 174.990 0.040 0.000 1.349 27 C CA 0.011 59.048 59.018 0.032 0.000 1.750 27 C CB -0.267 27.490 27.740 0.029 0.000 2.058 27 C HN 0.709 nan 8.230 nan 0.000 0.518 28 G N 1.139 109.969 108.800 0.051 0.000 2.182 28 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 28 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 28 G C 0.006 174.949 174.900 0.072 0.000 1.042 28 G CA 0.348 45.485 45.100 0.062 0.000 0.775 28 G HN 0.858 nan 8.290 nan 0.000 0.501 29 R N 0.115 120.656 120.500 0.067 0.000 2.623 29 R HA 0.564 4.904 4.340 -0.000 0.000 0.271 29 R C 1.562 177.913 176.300 0.085 0.000 1.043 29 R CA 1.070 57.208 56.100 0.064 0.000 1.083 29 R CB 0.453 30.788 30.300 0.057 0.000 0.974 29 R HN 0.656 nan 8.270 nan 0.000 0.436 30 A N 5.023 127.882 122.820 0.065 0.000 2.132 30 A HA 0.111 4.431 4.320 -0.000 0.000 0.213 30 A C -0.013 177.594 177.584 0.037 0.000 1.154 30 A CA 0.729 52.803 52.037 0.061 0.000 0.753 30 A CB -0.215 18.775 19.000 -0.016 0.000 0.826 30 A HN 0.727 nan 8.150 nan 0.000 0.469 31 R N -3.595 116.925 120.500 0.033 0.000 2.774 31 R HA 0.648 4.988 4.340 -0.000 0.000 0.272 31 R C -0.298 176.022 176.300 0.035 0.000 1.000 31 R CA -0.103 56.009 56.100 0.020 0.000 0.906 31 R CB 0.761 31.057 30.300 -0.008 0.000 1.227 31 R HN 0.026 nan 8.270 nan 0.000 0.468 32 S N -0.608 115.104 115.700 0.019 0.000 3.748 32 S HA -0.104 4.366 4.470 -0.000 0.000 0.329 32 S C -0.451 174.213 174.600 0.107 0.000 1.104 32 S CA 0.739 58.958 58.200 0.032 0.000 0.954 32 S CB -0.875 62.361 63.200 0.061 0.000 0.910 32 S HN 0.423 nan 8.310 nan 0.000 0.494 33 V N 2.944 122.913 119.914 0.092 0.000 2.318 33 V HA 0.362 4.482 4.120 -0.000 0.000 0.271 33 V C 0.224 176.426 176.094 0.180 0.000 1.030 33 V CA -0.572 61.832 62.300 0.173 0.000 0.844 33 V CB 0.235 32.146 31.823 0.146 0.000 1.015 33 V HN 0.415 nan 8.190 nan 0.000 0.460 34 Y N 4.348 124.720 120.300 0.119 0.000 2.480 34 Y HA 0.171 4.721 4.550 -0.000 0.000 0.338 34 Y C 1.689 177.714 175.900 0.208 0.000 1.220 34 Y CA -0.113 58.089 58.100 0.169 0.000 1.430 34 Y CB 0.535 39.121 38.460 0.210 0.000 1.311 34 Y HN 0.515 nan 8.280 nan 0.000 0.575 35 R N 1.279 121.972 120.500 0.321 0.000 2.093 35 R HA -0.124 4.216 4.340 -0.000 0.000 0.224 35 R C 1.760 178.219 176.300 0.265 0.000 1.101 35 R CA 1.037 57.275 56.100 0.231 0.000 0.979 35 R CB -0.352 30.039 30.300 0.151 0.000 0.877 35 R HN 0.661 nan 8.270 nan 0.000 0.441 36 F N 0.277 120.351 119.950 0.207 0.000 2.373 36 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 36 F C 0.990 176.751 175.800 -0.066 0.000 1.080 36 F CA 1.263 59.317 58.000 0.090 0.000 1.417 36 F CB 0.143 39.249 39.000 0.176 0.000 1.070 36 F HN -0.111 nan 8.300 nan 0.000 0.546 37 F N -1.424 118.741 119.950 0.358 0.000 2.784 37 F HA 0.308 4.835 4.527 -0.000 0.000 0.316 37 F C 1.906 177.790 175.800 0.139 0.000 1.026 37 F CA 0.567 58.714 58.000 0.244 0.000 1.188 37 F CB 0.086 39.204 39.000 0.197 0.000 0.999 37 F HN -0.140 nan 8.300 nan 0.000 0.605 38 G N 1.896 110.882 108.800 0.311 0.000 2.153 38 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 38 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 38 G C -0.012 175.009 174.900 0.202 0.000 0.994 38 G CA 0.412 45.633 45.100 0.202 0.000 0.698 38 G HN 0.263 nan 8.290 nan 0.000 0.521 39 L N -0.404 120.973 121.223 0.257 0.000 2.313 39 L HA 0.720 5.060 4.340 -0.000 0.000 0.268 39 L C 1.342 178.309 176.870 0.162 0.000 1.010 39 L CA -0.951 53.989 54.840 0.168 0.000 0.814 39 L CB 1.791 43.918 42.059 0.113 0.000 1.304 39 L HN 0.461 nan 8.230 nan 0.000 0.441 40 C N -0.669 118.692 119.300 0.102 0.000 2.349 40 C HA 0.434 4.894 4.460 -0.000 0.000 0.361 40 C C 1.778 176.797 174.990 0.048 0.000 1.189 40 C CA -0.817 58.267 59.018 0.111 0.000 2.155 40 C CB 1.320 29.108 27.740 0.078 0.000 2.336 40 C HN 0.999 nan 8.230 nan 0.000 0.540 41 R N 1.525 122.075 120.500 0.083 0.000 2.127 41 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 41 R C 1.557 177.833 176.300 -0.041 0.000 1.134 41 R CA 1.712 57.827 56.100 0.025 0.000 0.975 41 R CB -0.639 29.715 30.300 0.090 0.000 0.865 41 R HN 0.767 nan 8.270 nan 0.000 0.447 42 I N 2.559 123.114 120.570 -0.025 0.000 2.054 42 I HA -0.295 3.875 4.170 -0.000 0.000 0.231 42 I C 3.140 179.210 176.117 -0.077 0.000 1.052 42 I CA 1.464 62.734 61.300 -0.049 0.000 1.320 42 I CB -1.828 36.154 38.000 -0.030 0.000 1.063 42 I HN 0.411 nan 8.210 nan 0.000 0.393 43 C N 2.381 121.648 119.300 -0.055 0.000 2.388 43 C HA -0.195 4.265 4.460 -0.000 0.000 0.277 43 C C 2.846 177.782 174.990 -0.090 0.000 1.210 43 C CA 0.863 59.847 59.018 -0.058 0.000 1.743 43 C CB -1.965 25.762 27.740 -0.022 0.000 2.047 43 C HN 0.691 nan 8.230 nan 0.000 0.458 44 L N 1.600 122.751 121.223 -0.119 0.000 2.189 44 L HA -0.101 4.239 4.340 -0.000 0.000 0.214 44 L C 2.628 179.370 176.870 -0.214 0.000 1.097 44 L CA 2.270 56.976 54.840 -0.224 0.000 0.764 44 L CB -1.091 40.740 42.059 -0.381 0.000 0.900 44 L HN 0.452 nan 8.230 nan 0.000 0.436 45 R N -0.456 119.945 120.500 -0.166 0.000 2.062 45 R HA -0.066 4.274 4.340 -0.000 0.000 0.226 45 R C 2.201 178.394 176.300 -0.178 0.000 1.125 45 R CA 1.411 57.429 56.100 -0.137 0.000 0.966 45 R CB -0.083 30.132 30.300 -0.141 0.000 0.861 45 R HN 0.596 nan 8.270 nan 0.000 0.433 46 E N 0.560 120.633 120.200 -0.212 0.000 2.031 46 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 46 E C 2.072 178.631 176.600 -0.070 0.000 0.994 46 E CA 1.273 57.541 56.400 -0.220 0.000 0.800 46 E CB -0.146 29.467 29.700 -0.145 0.000 0.752 46 E HN 0.287 nan 8.360 nan 0.000 0.447 47 L N 0.802 121.999 121.223 -0.043 0.000 2.127 47 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 47 L C 2.577 179.468 176.870 0.034 0.000 1.089 47 L CA 0.928 55.770 54.840 0.004 0.000 0.757 47 L CB -0.561 41.502 42.059 0.007 0.000 0.899 47 L HN 0.176 nan 8.230 nan 0.000 0.434 48 A N -1.043 121.791 122.820 0.024 0.000 2.015 48 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 48 A C 2.017 179.682 177.584 0.134 0.000 1.163 48 A CA 1.228 53.300 52.037 0.057 0.000 0.646 48 A CB -0.749 18.258 19.000 0.012 0.000 0.806 48 A HN 0.497 nan 8.150 nan 0.000 0.448 49 H N -0.908 118.140 119.070 -0.037 0.000 2.436 49 H HA 0.029 4.585 4.556 -0.000 0.000 0.294 49 H C 1.282 176.602 175.328 -0.013 0.000 1.048 49 H CA 0.880 56.913 56.048 -0.025 0.000 1.353 49 H CB 0.200 29.945 29.762 -0.027 0.000 1.414 49 H HN 0.254 nan 8.280 nan 0.000 0.536 50 K N 0.336 120.808 120.400 0.121 0.000 2.504 50 K HA -0.021 4.299 4.320 -0.000 0.000 0.195 50 K C 1.420 178.050 176.600 0.050 0.000 1.036 50 K CA 0.713 57.040 56.287 0.067 0.000 0.984 50 K CB 0.051 32.580 32.500 0.047 0.000 0.788 50 K HN 0.548 nan 8.250 nan 0.000 0.488 51 G N 1.469 110.301 108.800 0.052 0.000 2.189 51 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.267 51 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.267 51 G C 0.751 175.683 174.900 0.053 0.000 0.975 51 G CA 0.719 45.844 45.100 0.042 0.000 0.644 51 G HN 0.471 nan 8.290 nan 0.000 0.537 52 Q N -0.429 119.405 119.800 0.057 0.000 2.541 52 Q HA 0.196 4.536 4.340 -0.000 0.000 0.215 52 Q C 0.856 176.914 176.000 0.095 0.000 0.977 52 Q CA 0.430 56.272 55.803 0.064 0.000 0.934 52 Q CB 0.016 28.788 28.738 0.056 0.000 0.988 52 Q HN 0.598 nan 8.270 nan 0.000 0.521 53 L N 2.210 123.500 121.223 0.111 0.000 2.321 53 L HA 0.392 4.732 4.340 -0.000 0.000 0.272 53 L C -2.329 174.630 176.870 0.149 0.000 1.050 53 L CA -2.072 52.879 54.840 0.184 0.000 0.893 53 L CB 0.295 42.489 42.059 0.225 0.000 1.272 53 L HN -0.197 nan 8.230 nan 0.000 0.435 54 P HA 0.067 nan 4.420 nan 0.000 0.269 54 P C 1.071 178.430 177.300 0.099 0.000 1.217 54 P CA 0.653 63.807 63.100 0.089 0.000 0.783 54 P CB 0.888 32.630 31.700 0.070 0.000 0.898 55 G N 0.068 108.911 108.800 0.072 0.000 2.674 55 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.236 55 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.236 55 G C 0.259 175.198 174.900 0.065 0.000 1.178 55 G CA 0.488 45.628 45.100 0.067 0.000 0.721 55 G HN 0.595 nan 8.290 nan 0.000 0.515 56 V N 1.441 121.406 119.914 0.085 0.000 2.928 56 V HA 0.407 4.527 4.120 -0.000 0.000 0.307 56 V C 0.840 176.953 176.094 0.032 0.000 1.105 56 V CA 1.296 63.633 62.300 0.062 0.000 1.223 56 V CB 1.176 33.044 31.823 0.075 0.000 0.930 56 V HN 0.783 nan 8.190 nan 0.000 0.499 57 R N 2.138 122.647 120.500 0.016 0.000 2.561 57 R HA 0.250 4.590 4.340 -0.000 0.000 0.266 57 R C -0.691 175.603 176.300 -0.009 0.000 1.091 57 R CA -0.988 55.114 56.100 0.004 0.000 0.927 57 R CB 1.153 31.462 30.300 0.016 0.000 1.240 57 R HN 0.597 nan 8.270 nan 0.000 0.449 58 K N 2.991 123.368 120.400 -0.038 0.000 2.320 58 K HA 0.023 4.343 4.320 -0.000 0.000 0.273 58 K C -0.772 175.809 176.600 -0.032 0.000 1.146 58 K CA 0.399 56.649 56.287 -0.061 0.000 1.144 58 K CB -0.137 32.302 32.500 -0.101 0.000 0.878 58 K HN 0.645 nan 8.250 nan 0.000 0.458 59 A N 3.576 126.387 122.820 -0.015 0.000 2.477 59 A HA 0.209 4.529 4.320 -0.000 0.000 0.246 59 A C 0.033 177.577 177.584 -0.066 0.000 1.078 59 A CA 0.197 52.251 52.037 0.029 0.000 0.770 59 A CB 0.088 19.149 19.000 0.101 0.000 1.011 59 A HN 0.735 nan 8.150 nan 0.000 0.494 60 S N 1.392 117.082 115.700 -0.017 0.000 2.548 60 S HA 0.427 4.896 4.470 -0.000 0.000 0.168 60 S C -0.828 173.784 174.600 0.019 0.000 1.068 60 S CA -0.672 57.466 58.200 -0.104 0.000 1.129 60 S CB -0.836 62.323 63.200 -0.069 0.000 1.435 60 S HN 1.413 nan 8.310 nan 0.000 0.410 61 W N 0.000 121.293 121.300 -0.011 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.340 57.345 -0.008 0.000 1.226 61 W CB 0.000 29.456 29.460 -0.006 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535