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 2wrn_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 0.000 177.603 177.584 0.031 0.000 1.274 2 A CA 0.000 52.051 52.037 0.024 0.000 0.836 2 A CB 0.000 19.017 19.000 0.028 0.000 0.831 3 R N -0.188 120.332 120.500 0.033 0.000 2.433 3 R HA 0.133 4.473 4.340 -0.000 0.000 0.322 3 R C 0.238 176.558 176.300 0.034 0.000 0.808 3 R CA 0.219 56.342 56.100 0.038 0.000 1.046 3 R CB -0.018 30.300 30.300 0.031 0.000 1.740 3 R HN 0.611 nan 8.270 nan 0.000 0.490 4 K N 0.835 121.253 120.400 0.030 0.000 3.216 4 K HA 0.425 4.745 4.320 -0.000 0.000 0.207 4 K C 1.581 178.197 176.600 0.027 0.000 1.115 4 K CA 1.581 57.882 56.287 0.024 0.000 1.370 4 K CB -0.639 31.873 32.500 0.019 0.000 1.892 4 K HN -0.003 nan 8.250 nan 0.000 0.473 5 A N 1.818 124.654 122.820 0.026 0.000 1.957 5 A HA -0.283 4.037 4.320 -0.000 0.000 0.224 5 A C 2.220 179.825 177.584 0.035 0.000 1.287 5 A CA 2.563 54.616 52.037 0.027 0.000 0.682 5 A CB -1.484 17.533 19.000 0.029 0.000 0.833 5 A HN 0.451 nan 8.150 nan 0.000 0.482 6 L N -0.150 121.104 121.223 0.052 0.000 2.030 6 L HA -0.342 3.998 4.340 -0.000 0.000 0.222 6 L C 2.707 179.607 176.870 0.049 0.000 1.082 6 L CA 2.310 57.200 54.840 0.083 0.000 0.785 6 L CB -1.241 40.881 42.059 0.104 0.000 0.895 6 L HN 0.765 nan 8.230 nan 0.000 0.439 7 I N -1.829 118.757 120.570 0.027 0.000 2.068 7 I HA -0.296 3.874 4.170 -0.000 0.000 0.238 7 I C 2.469 178.571 176.117 -0.025 0.000 1.046 7 I CA 1.807 63.105 61.300 -0.004 0.000 1.306 7 I CB -0.818 37.184 38.000 0.003 0.000 1.023 7 I HN 0.275 nan 8.210 nan 0.000 0.399 8 E N 1.782 121.977 120.200 -0.009 0.000 2.031 8 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 8 E C 2.097 178.687 176.600 -0.016 0.000 0.994 8 E CA 1.599 57.992 56.400 -0.013 0.000 0.800 8 E CB -0.569 29.130 29.700 -0.002 0.000 0.752 8 E HN 0.621 nan 8.360 nan 0.000 0.447 9 K N 0.670 121.073 120.400 0.005 0.000 2.589 9 K HA -0.043 4.277 4.320 -0.000 0.000 0.195 9 K C 1.292 177.889 176.600 -0.005 0.000 1.040 9 K CA 0.804 57.103 56.287 0.020 0.000 0.950 9 K CB 0.065 32.598 32.500 0.055 0.000 0.781 9 K HN 0.087 nan 8.250 nan 0.000 0.486 10 A N 0.147 122.917 122.820 -0.084 0.000 2.138 10 A HA 0.119 4.439 4.320 -0.000 0.000 0.203 10 A C 1.404 178.861 177.584 -0.213 0.000 1.286 10 A CA -0.153 51.725 52.037 -0.265 0.000 0.929 10 A CB 0.252 18.994 19.000 -0.430 0.000 0.975 10 A HN 0.227 nan 8.150 nan 0.000 0.480 11 K N 0.339 120.668 120.400 -0.119 0.000 2.186 11 K HA 0.076 4.396 4.320 -0.000 0.000 0.202 11 K C 0.298 176.864 176.600 -0.056 0.000 1.052 11 K CA 0.276 56.513 56.287 -0.083 0.000 0.965 11 K CB 0.046 32.513 32.500 -0.055 0.000 0.746 11 K HN 0.316 nan 8.250 nan 0.000 0.457 12 R N 1.080 121.555 120.500 -0.042 0.000 2.543 12 R HA 0.054 4.394 4.340 -0.000 0.000 0.277 12 R C 0.990 177.279 176.300 -0.019 0.000 1.074 12 R CA -0.102 55.984 56.100 -0.023 0.000 1.076 12 R CB 0.545 30.838 30.300 -0.011 0.000 0.993 12 R HN 0.010 nan 8.270 nan 0.000 0.459 13 T N 2.049 116.595 114.554 -0.013 0.000 2.777 13 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 13 T C -1.471 173.233 174.700 0.007 0.000 1.040 13 T CA 0.290 62.387 62.100 -0.005 0.000 1.141 13 T CB -0.782 68.081 68.868 -0.010 0.000 0.868 13 T HN 0.538 nan 8.240 nan 0.000 0.444 14 P HA -0.155 nan 4.420 nan 0.000 0.265 14 P C -0.176 177.136 177.300 0.020 0.000 1.111 14 P CA 0.862 63.963 63.100 0.003 0.000 0.748 14 P CB -0.079 31.628 31.700 0.012 0.000 0.697 15 K N 2.019 122.399 120.400 -0.034 0.000 5.074 15 K HA -0.237 4.083 4.320 -0.000 0.000 0.601 15 K C 0.064 176.695 176.600 0.051 0.000 1.794 15 K CA 0.915 57.141 56.287 -0.100 0.000 1.326 15 K CB -0.811 31.689 32.500 0.001 0.000 1.856 15 K HN 0.395 nan 8.250 nan 0.000 0.271 16 F N -0.781 119.176 119.950 0.012 0.000 2.029 16 F HA -0.350 4.177 4.527 -0.000 0.000 0.313 16 F C 1.538 177.347 175.800 0.015 0.000 0.813 16 F CA 1.454 59.462 58.000 0.013 0.000 0.939 16 F CB -0.427 38.583 39.000 0.017 0.000 3.452 16 F HN 0.699 nan 8.300 nan 0.000 0.429 17 K N -0.291 120.242 120.400 0.223 0.000 2.214 17 K HA 0.272 4.592 4.320 -0.000 0.000 0.201 17 K C 1.518 178.190 176.600 0.119 0.000 1.049 17 K CA 1.015 57.377 56.287 0.125 0.000 0.978 17 K CB -0.454 32.097 32.500 0.084 0.000 0.842 17 K HN 0.483 nan 8.250 nan 0.000 0.474 18 V N 0.644 120.631 119.914 0.121 0.000 2.511 18 V HA -0.293 3.827 4.120 -0.000 0.000 0.257 18 V C 2.039 178.180 176.094 0.079 0.000 1.088 18 V CA 1.515 63.858 62.300 0.072 0.000 1.098 18 V CB -1.193 30.645 31.823 0.024 0.000 0.674 18 V HN 0.241 nan 8.190 nan 0.000 0.470 19 R N 1.007 121.577 120.500 0.117 0.000 0.912 19 R HA 0.352 4.692 4.340 -0.000 0.000 0.066 19 R C 1.131 177.534 176.300 0.172 0.000 0.470 19 R CA 0.599 56.784 56.100 0.142 0.000 2.088 19 R CB -0.920 29.480 30.300 0.167 0.000 0.483 19 R HN 0.668 nan 8.270 nan 0.000 0.789 20 A N 0.890 123.805 122.820 0.158 0.000 1.710 20 A HA -0.195 4.125 4.320 -0.000 0.000 0.344 20 A C -0.285 177.377 177.584 0.130 0.000 0.753 20 A CA 1.036 53.113 52.037 0.067 0.000 1.569 20 A CB -1.187 17.818 19.000 0.009 0.000 0.613 20 A HN 0.503 nan 8.150 nan 0.000 0.182 21 Y N 1.346 121.655 120.300 0.015 0.000 2.771 21 Y HA 0.774 5.324 4.550 -0.000 0.000 0.359 21 Y C 1.630 177.536 175.900 0.010 0.000 1.247 21 Y CA -0.256 57.850 58.100 0.009 0.000 1.324 21 Y CB -0.726 37.737 38.460 0.006 0.000 1.539 21 Y HN 0.674 nan 8.280 nan 0.000 0.698 22 T N -1.707 112.968 114.554 0.202 0.000 3.160 22 T HA 0.268 4.618 4.350 -0.000 0.000 0.210 22 T C -0.052 174.668 174.700 0.034 0.000 0.940 22 T CA 0.534 62.684 62.100 0.082 0.000 1.985 22 T CB -0.417 68.508 68.868 0.094 0.000 1.524 22 T HN 0.734 nan 8.240 nan 0.000 0.428 23 R N -0.149 120.417 120.500 0.109 0.000 1.527 23 R HA -0.120 4.220 4.340 -0.000 0.000 0.409 23 R C -0.383 175.948 176.300 0.052 0.000 1.220 23 R CA 0.421 56.570 56.100 0.083 0.000 0.785 23 R CB -2.119 28.172 30.300 -0.014 0.000 2.676 23 R HN 0.965 nan 8.270 nan 0.000 0.498 24 C N 4.510 123.852 119.300 0.069 0.000 2.430 24 C HA 0.034 4.494 4.460 -0.000 0.000 0.393 24 C C 2.226 177.245 174.990 0.048 0.000 1.414 24 C CA 0.243 59.301 59.018 0.068 0.000 1.606 24 C CB -0.516 27.264 27.740 0.068 0.000 2.562 24 C HN 0.586 nan 8.230 nan 0.000 0.593 25 V N 7.033 126.979 119.914 0.053 0.000 2.229 25 V HA -0.100 4.020 4.120 -0.000 0.000 0.243 25 V C 2.514 178.627 176.094 0.030 0.000 1.042 25 V CA 2.078 64.400 62.300 0.037 0.000 1.000 25 V CB -0.942 30.909 31.823 0.045 0.000 0.637 25 V HN 0.901 nan 8.190 nan 0.000 0.446 26 R N -0.013 120.508 120.500 0.035 0.000 2.247 26 R HA -0.103 4.237 4.340 -0.000 0.000 0.179 26 R C 1.479 177.794 176.300 0.025 0.000 0.910 26 R CA 1.373 57.489 56.100 0.026 0.000 1.095 26 R CB -0.792 29.521 30.300 0.023 0.000 0.663 26 R HN 0.696 nan 8.270 nan 0.000 0.538 27 C N 0.001 119.317 119.300 0.026 0.000 2.745 27 C HA 0.065 4.525 4.460 -0.000 0.000 0.402 27 C C 1.840 176.849 174.990 0.031 0.000 1.261 27 C CA -0.568 58.466 59.018 0.026 0.000 1.908 27 C CB -0.556 27.200 27.740 0.027 0.000 2.707 27 C HN 0.728 nan 8.230 nan 0.000 0.672 28 G N 1.190 110.008 108.800 0.031 0.000 2.956 28 G HA2 0.100 4.060 3.960 -0.000 0.000 0.207 28 G HA3 0.100 4.060 3.960 -0.000 0.000 0.207 28 G C 0.729 175.659 174.900 0.050 0.000 1.162 28 G CA -0.166 44.956 45.100 0.037 0.000 0.796 28 G HN 0.891 nan 8.290 nan 0.000 0.527 29 R N 0.129 120.659 120.500 0.049 0.000 2.698 29 R HA 0.387 4.727 4.340 -0.000 0.000 0.266 29 R C 1.079 177.425 176.300 0.077 0.000 1.026 29 R CA 0.660 56.794 56.100 0.056 0.000 1.102 29 R CB 0.882 31.212 30.300 0.051 0.000 0.978 29 R HN 0.025 nan 8.270 nan 0.000 0.436 30 A N 4.245 127.117 122.820 0.086 0.000 2.141 30 A HA 0.277 4.597 4.320 -0.000 0.000 0.201 30 A C 0.143 177.782 177.584 0.091 0.000 1.344 30 A CA 0.045 52.159 52.037 0.128 0.000 0.971 30 A CB 0.266 19.370 19.000 0.174 0.000 1.035 30 A HN 0.542 nan 8.150 nan 0.000 0.480 31 R N -0.161 120.369 120.500 0.051 0.000 2.536 31 R HA 0.537 4.877 4.340 -0.000 0.000 0.279 31 R C -0.475 175.835 176.300 0.018 0.000 1.001 31 R CA -0.175 55.938 56.100 0.023 0.000 1.027 31 R CB 0.888 31.192 30.300 0.006 0.000 1.096 31 R HN 0.197 nan 8.270 nan 0.000 0.502 32 S N 0.109 115.798 115.700 -0.019 0.000 3.578 32 S HA -0.118 4.352 4.470 -0.000 0.000 0.449 32 S C -0.527 174.049 174.600 -0.041 0.000 0.853 32 S CA 0.461 58.628 58.200 -0.056 0.000 1.348 32 S CB -0.921 62.285 63.200 0.011 0.000 0.907 32 S HN 0.499 nan 8.310 nan 0.000 0.627 33 V N 0.965 120.817 119.914 -0.103 0.000 2.531 33 V HA 0.719 4.839 4.120 -0.000 0.000 0.301 33 V C -0.528 175.511 176.094 -0.092 0.000 1.034 33 V CA -1.048 61.254 62.300 0.004 0.000 0.865 33 V CB 1.175 33.036 31.823 0.064 0.000 0.995 33 V HN 0.341 nan 8.190 nan 0.000 0.424 34 Y N 4.109 124.498 120.300 0.148 0.000 2.404 34 Y HA 0.481 5.031 4.550 -0.000 0.000 0.344 34 Y C 1.802 177.818 175.900 0.193 0.000 0.995 34 Y CA -0.533 57.685 58.100 0.197 0.000 1.201 34 Y CB 1.190 39.842 38.460 0.320 0.000 1.151 34 Y HN 0.660 nan 8.280 nan 0.000 0.517 35 R N 1.646 122.277 120.500 0.218 0.000 2.113 35 R HA -0.283 4.057 4.340 -0.000 0.000 0.244 35 R C 1.705 178.087 176.300 0.137 0.000 1.142 35 R CA 2.107 58.292 56.100 0.141 0.000 0.953 35 R CB -0.643 29.712 30.300 0.093 0.000 0.860 35 R HN 0.669 nan 8.270 nan 0.000 0.438 36 F N 0.499 120.442 119.950 -0.012 0.000 2.147 36 F HA -0.264 4.263 4.527 -0.000 0.000 0.301 36 F C 1.422 176.971 175.800 -0.418 0.000 1.084 36 F CA 1.740 59.572 58.000 -0.281 0.000 1.268 36 F CB 0.044 38.750 39.000 -0.489 0.000 1.009 36 F HN -0.075 nan 8.300 nan 0.000 0.486 37 F N -1.356 118.754 119.950 0.267 0.000 2.740 37 F HA 0.367 4.894 4.527 -0.000 0.000 0.304 37 F C 1.557 177.411 175.800 0.091 0.000 1.098 37 F CA 0.408 58.499 58.000 0.152 0.000 1.258 37 F CB -0.201 38.904 39.000 0.174 0.000 1.061 37 F HN -0.133 nan 8.300 nan 0.000 0.598 38 G N 2.318 111.291 108.800 0.288 0.000 2.326 38 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.286 38 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.286 38 G C -0.585 174.424 174.900 0.181 0.000 1.096 38 G CA 0.123 45.329 45.100 0.177 0.000 1.003 38 G HN 0.290 nan 8.290 nan 0.000 0.503 39 L N -1.466 119.899 121.223 0.235 0.000 2.630 39 L HA 0.659 4.999 4.340 -0.000 0.000 0.258 39 L C 0.937 177.936 176.870 0.215 0.000 1.072 39 L CA -1.007 53.937 54.840 0.173 0.000 0.885 39 L CB 1.998 44.126 42.059 0.115 0.000 1.502 39 L HN 0.614 nan 8.230 nan 0.000 0.406 40 C N -1.083 118.306 119.300 0.148 0.000 2.351 40 C HA 0.421 4.881 4.460 -0.000 0.000 0.359 40 C C 1.815 176.908 174.990 0.172 0.000 1.193 40 C CA -0.694 58.423 59.018 0.165 0.000 2.270 40 C CB 1.189 28.987 27.740 0.096 0.000 2.369 40 C HN 0.996 nan 8.230 nan 0.000 0.553 41 R N 0.890 121.537 120.500 0.246 0.000 2.204 41 R HA -0.188 4.152 4.340 -0.000 0.000 0.253 41 R C 1.277 177.601 176.300 0.040 0.000 1.172 41 R CA 1.992 58.218 56.100 0.211 0.000 0.994 41 R CB -0.303 30.118 30.300 0.201 0.000 0.874 41 R HN 0.805 nan 8.270 nan 0.000 0.462 42 I N 0.927 121.516 120.570 0.032 0.000 2.368 42 I HA -0.167 4.003 4.170 -0.000 0.000 0.238 42 I C 2.371 178.458 176.117 -0.049 0.000 1.076 42 I CA 0.707 61.999 61.300 -0.012 0.000 1.397 42 I CB -0.909 37.096 38.000 0.007 0.000 1.141 42 I HN 0.354 nan 8.210 nan 0.000 0.430 43 C N 0.983 120.267 119.300 -0.027 0.000 2.401 43 C HA -0.189 4.271 4.460 -0.000 0.000 0.276 43 C C 2.678 177.605 174.990 -0.105 0.000 1.233 43 C CA 0.371 59.362 59.018 -0.045 0.000 1.753 43 C CB -1.484 26.249 27.740 -0.011 0.000 2.029 43 C HN 0.560 nan 8.230 nan 0.000 0.478 44 L N 2.053 123.199 121.223 -0.128 0.000 1.963 44 L HA -0.195 4.145 4.340 -0.000 0.000 0.220 44 L C 2.646 179.320 176.870 -0.327 0.000 1.076 44 L CA 2.282 56.965 54.840 -0.262 0.000 0.772 44 L CB -1.104 40.769 42.059 -0.311 0.000 0.892 44 L HN 0.331 nan 8.230 nan 0.000 0.435 45 R N -0.816 119.489 120.500 -0.325 0.000 2.189 45 R HA -0.159 4.181 4.340 -0.000 0.000 0.223 45 R C 2.234 178.188 176.300 -0.577 0.000 1.092 45 R CA 1.228 57.026 56.100 -0.502 0.000 0.989 45 R CB -0.152 29.891 30.300 -0.429 0.000 0.876 45 R HN 0.640 nan 8.270 nan 0.000 0.457 46 E N 0.200 120.228 120.200 -0.286 0.000 2.072 46 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 46 E C 1.769 178.299 176.600 -0.117 0.000 0.985 46 E CA 1.133 57.440 56.400 -0.156 0.000 0.801 46 E CB 0.102 29.755 29.700 -0.079 0.000 0.750 46 E HN 0.356 nan 8.360 nan 0.000 0.452 47 L N -0.225 120.914 121.223 -0.139 0.000 2.102 47 L HA 0.030 4.369 4.340 -0.000 0.000 0.202 47 L C 2.561 179.381 176.870 -0.083 0.000 1.076 47 L CA 0.701 55.488 54.840 -0.088 0.000 0.761 47 L CB -0.461 41.545 42.059 -0.087 0.000 0.921 47 L HN 0.154 nan 8.230 nan 0.000 0.444 48 A N -0.540 122.179 122.820 -0.168 0.000 2.148 48 A HA -0.259 4.061 4.320 -0.000 0.000 0.222 48 A C 1.875 179.500 177.584 0.069 0.000 1.161 48 A CA 1.715 53.688 52.037 -0.105 0.000 0.662 48 A CB -0.709 18.175 19.000 -0.193 0.000 0.799 48 A HN 0.451 nan 8.150 nan 0.000 0.466 49 H N -0.555 118.482 119.070 -0.055 0.000 2.431 49 H HA 0.133 4.689 4.556 -0.000 0.000 0.295 49 H C 1.415 176.728 175.328 -0.026 0.000 1.038 49 H CA 1.040 57.066 56.048 -0.037 0.000 1.360 49 H CB -0.045 29.696 29.762 -0.035 0.000 1.433 49 H HN 0.446 nan 8.280 nan 0.000 0.536 50 K N 0.532 120.993 120.400 0.102 0.000 2.551 50 K HA 0.044 4.364 4.320 -0.000 0.000 0.192 50 K C 1.016 177.637 176.600 0.034 0.000 1.027 50 K CA 0.545 56.862 56.287 0.050 0.000 1.059 50 K CB 0.286 32.803 32.500 0.028 0.000 0.831 50 K HN 0.457 nan 8.250 nan 0.000 0.508 51 G N 1.746 110.570 108.800 0.040 0.000 2.435 51 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.245 51 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.245 51 G C 0.854 175.768 174.900 0.024 0.000 1.073 51 G CA 0.495 45.613 45.100 0.030 0.000 0.638 51 G HN 0.482 nan 8.290 nan 0.000 0.521 52 Q N 0.041 119.851 119.800 0.018 0.000 2.595 52 Q HA 0.019 4.359 4.340 -0.000 0.000 0.219 52 Q C 0.723 176.734 176.000 0.017 0.000 0.984 52 Q CA 0.598 56.410 55.803 0.015 0.000 0.910 52 Q CB -0.168 28.576 28.738 0.009 0.000 0.956 52 Q HN 0.596 nan 8.270 nan 0.000 0.533 53 L N 1.788 123.017 121.223 0.011 0.000 2.295 53 L HA 0.356 4.696 4.340 -0.000 0.000 0.281 53 L C -2.250 174.656 176.870 0.061 0.000 1.018 53 L CA -2.216 52.636 54.840 0.020 0.000 0.841 53 L CB 1.067 43.086 42.059 -0.067 0.000 1.218 53 L HN -0.228 nan 8.230 nan 0.000 0.424 54 P HA -0.066 nan 4.420 nan 0.000 0.259 54 P C 0.991 178.359 177.300 0.113 0.000 1.163 54 P CA 1.197 64.357 63.100 0.099 0.000 0.760 54 P CB 0.750 32.516 31.700 0.110 0.000 0.762 55 G N 2.648 111.496 108.800 0.081 0.000 4.328 55 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.222 55 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.222 55 G C 0.218 175.161 174.900 0.071 0.000 1.366 55 G CA 0.320 45.465 45.100 0.075 0.000 1.115 55 G HN 0.599 nan 8.290 nan 0.000 0.667 56 V N 2.313 122.283 119.914 0.093 0.000 3.014 56 V HA 0.095 4.215 4.120 -0.000 0.000 0.287 56 V C 0.919 177.039 176.094 0.043 0.000 1.114 56 V CA 1.959 64.298 62.300 0.066 0.000 1.259 56 V CB -0.517 31.329 31.823 0.038 0.000 0.794 56 V HN 0.823 nan 8.190 nan 0.000 0.438 57 R N 4.422 124.950 120.500 0.046 0.000 2.740 57 R HA 0.391 4.731 4.340 -0.000 0.000 0.282 57 R C 0.022 176.358 176.300 0.059 0.000 0.969 57 R CA -1.118 55.011 56.100 0.048 0.000 0.918 57 R CB 0.984 31.310 30.300 0.043 0.000 1.175 57 R HN 0.505 nan 8.270 nan 0.000 0.464 58 K N 2.890 123.327 120.400 0.061 0.000 2.440 58 K HA -0.047 4.273 4.320 -0.000 0.000 0.275 58 K C 0.202 176.855 176.600 0.089 0.000 1.082 58 K CA 0.719 57.047 56.287 0.068 0.000 1.135 58 K CB 0.352 32.876 32.500 0.039 0.000 0.864 58 K HN 0.766 nan 8.250 nan 0.000 0.479 59 A N 3.803 126.704 122.820 0.136 0.000 3.318 59 A HA -0.014 4.306 4.320 -0.000 0.000 0.190 59 A C -0.063 177.669 177.584 0.247 0.000 0.667 59 A CA 1.310 53.502 52.037 0.258 0.000 1.280 59 A CB -0.421 18.860 19.000 0.469 0.000 0.837 59 A HN 0.877 nan 8.150 nan 0.000 0.494 60 S N -4.144 111.739 115.700 0.305 0.000 2.824 60 S HA 0.265 4.735 4.470 -0.000 0.000 0.853 60 S C -0.800 174.082 174.600 0.471 0.000 0.868 60 S CA 0.585 58.872 58.200 0.145 0.000 1.487 60 S CB -1.332 61.920 63.200 0.087 0.000 1.068 60 S HN 2.386 nan 8.310 nan 0.000 0.222 61 W N 0.000 121.299 121.300 -0.002 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.344 57.345 -0.001 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