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 3d5c_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 0.000 177.598 177.584 0.023 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 R N 0.614 121.127 120.500 0.022 0.000 2.070 3 R HA -0.153 4.187 4.340 -0.000 0.000 0.227 3 R C 2.036 178.355 176.300 0.032 0.000 1.147 3 R CA 2.155 58.272 56.100 0.028 0.000 0.924 3 R CB -0.217 30.096 30.300 0.023 0.000 0.827 3 R HN 0.319 nan 8.270 nan 0.000 0.431 4 K N 0.579 120.994 120.400 0.024 0.000 2.001 4 K HA -0.124 4.196 4.320 -0.000 0.000 0.214 4 K C 1.898 178.513 176.600 0.024 0.000 1.050 4 K CA 2.229 58.529 56.287 0.022 0.000 0.934 4 K CB -0.775 31.734 32.500 0.015 0.000 0.718 4 K HN 0.361 nan 8.250 nan 0.000 0.443 5 A N 0.433 123.266 122.820 0.023 0.000 2.024 5 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 5 A C 2.293 179.898 177.584 0.035 0.000 1.164 5 A CA 1.624 53.675 52.037 0.023 0.000 0.643 5 A CB -0.581 18.431 19.000 0.020 0.000 0.806 5 A HN 0.410 nan 8.150 nan 0.000 0.451 6 L N -0.434 120.818 121.223 0.049 0.000 2.162 6 L HA -0.059 4.281 4.340 -0.000 0.000 0.205 6 L C 2.409 179.335 176.870 0.094 0.000 1.086 6 L CA 1.371 56.261 54.840 0.084 0.000 0.778 6 L CB -0.281 41.834 42.059 0.093 0.000 0.928 6 L HN 0.618 nan 8.230 nan 0.000 0.446 7 I N -2.321 118.288 120.570 0.066 0.000 2.567 7 I HA -0.208 3.962 4.170 -0.000 0.000 0.257 7 I C 1.989 178.111 176.117 0.009 0.000 1.184 7 I CA 1.496 62.822 61.300 0.043 0.000 1.451 7 I CB -0.346 37.674 38.000 0.034 0.000 1.089 7 I HN 0.088 nan 8.210 nan 0.000 0.441 8 E N 1.173 121.380 120.200 0.013 0.000 2.190 8 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 8 E C 2.102 178.696 176.600 -0.009 0.000 0.978 8 E CA 0.711 57.110 56.400 -0.003 0.000 0.839 8 E CB -0.132 29.569 29.700 0.002 0.000 0.787 8 E HN 0.581 nan 8.360 nan 0.000 0.473 9 K N -0.223 120.184 120.400 0.011 0.000 2.283 9 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 9 K C 1.593 178.184 176.600 -0.015 0.000 1.048 9 K CA 1.027 57.323 56.287 0.015 0.000 0.948 9 K CB -0.006 32.526 32.500 0.052 0.000 0.742 9 K HN 0.120 nan 8.250 nan 0.000 0.458 10 A N 0.871 123.654 122.820 -0.062 0.000 2.169 10 A HA 0.005 4.325 4.320 -0.000 0.000 0.212 10 A C 1.205 178.652 177.584 -0.228 0.000 1.153 10 A CA 0.652 52.525 52.037 -0.273 0.000 0.756 10 A CB 0.031 18.752 19.000 -0.465 0.000 0.813 10 A HN 0.263 nan 8.150 nan 0.000 0.471 11 K N -1.242 119.086 120.400 -0.120 0.000 2.373 11 K HA 0.210 4.530 4.320 -0.000 0.000 0.202 11 K C 1.594 178.155 176.600 -0.065 0.000 1.025 11 K CA -0.111 56.122 56.287 -0.090 0.000 1.115 11 K CB 0.450 32.913 32.500 -0.062 0.000 0.858 11 K HN 0.218 nan 8.250 nan 0.000 0.525 12 R N 0.652 121.116 120.500 -0.060 0.000 2.074 12 R HA 0.044 4.384 4.340 -0.000 0.000 0.218 12 R C -0.107 176.165 176.300 -0.046 0.000 1.137 12 R CA 1.101 57.175 56.100 -0.044 0.000 0.998 12 R CB 0.168 30.449 30.300 -0.033 0.000 0.895 12 R HN -0.014 nan 8.270 nan 0.000 0.442 13 T N 1.185 115.710 114.554 -0.050 0.000 3.580 13 T HA -0.102 4.248 4.350 -0.000 0.000 0.402 13 T C -2.014 172.655 174.700 -0.050 0.000 0.765 13 T CA 0.474 62.548 62.100 -0.042 0.000 2.064 13 T CB -0.876 67.970 68.868 -0.038 0.000 1.724 13 T HN 0.380 nan 8.240 nan 0.000 0.719 14 P HA -0.004 nan 4.420 nan 0.000 0.208 14 P C 1.425 178.637 177.300 -0.146 0.000 1.203 14 P CA 0.888 63.935 63.100 -0.088 0.000 0.920 14 P CB 0.306 31.955 31.700 -0.085 0.000 0.769 15 K N -0.229 120.032 120.400 -0.232 0.000 3.054 15 K HA 0.138 4.458 4.320 -0.000 0.000 0.348 15 K C 1.526 177.901 176.600 -0.374 0.000 1.024 15 K CA 0.093 56.082 56.287 -0.497 0.000 1.316 15 K CB -1.152 30.854 32.500 -0.824 0.000 1.328 15 K HN 0.021 nan 8.250 nan 0.000 0.534 16 F N 1.650 121.609 119.950 0.014 0.000 2.514 16 F HA 0.003 4.530 4.527 -0.000 0.000 0.309 16 F C 1.914 177.724 175.800 0.016 0.000 1.279 16 F CA -0.062 57.947 58.000 0.014 0.000 1.304 16 F CB -0.166 38.843 39.000 0.015 0.000 1.223 16 F HN 0.390 nan 8.300 nan 0.000 0.563 17 K N -0.825 119.708 120.400 0.222 0.000 2.418 17 K HA 0.135 4.455 4.320 -0.000 0.000 0.195 17 K C 0.223 176.895 176.600 0.120 0.000 1.035 17 K CA 0.723 57.083 56.287 0.121 0.000 1.003 17 K CB -0.276 32.277 32.500 0.087 0.000 0.793 17 K HN 0.364 nan 8.250 nan 0.000 0.494 18 V N 1.979 121.989 119.914 0.161 0.000 3.292 18 V HA 0.178 4.298 4.120 -0.000 0.000 0.372 18 V C 0.829 177.018 176.094 0.157 0.000 1.249 18 V CA 0.111 62.490 62.300 0.133 0.000 1.378 18 V CB -1.214 30.671 31.823 0.103 0.000 1.245 18 V HN 0.363 nan 8.190 nan 0.000 0.467 19 R N 0.295 120.890 120.500 0.157 0.000 2.637 19 R HA 0.323 4.663 4.340 -0.000 0.000 0.262 19 R C 1.398 177.799 176.300 0.168 0.000 0.959 19 R CA 0.516 56.732 56.100 0.193 0.000 1.061 19 R CB 0.530 30.919 30.300 0.149 0.000 1.610 19 R HN 0.340 nan 8.270 nan 0.000 0.548 20 A N 2.341 125.196 122.820 0.059 0.000 2.604 20 A HA 0.073 4.393 4.320 -0.000 0.000 0.248 20 A C 0.243 177.767 177.584 -0.100 0.000 1.466 20 A CA -0.306 51.688 52.037 -0.072 0.000 1.222 20 A CB -1.338 17.637 19.000 -0.043 0.000 0.945 20 A HN 0.351 nan 8.150 nan 0.000 0.600 21 Y N -0.790 119.523 120.300 0.023 0.000 2.554 21 Y HA 0.269 4.819 4.550 -0.000 0.000 0.353 21 Y C 0.951 176.862 175.900 0.019 0.000 1.269 21 Y CA -0.219 57.893 58.100 0.020 0.000 1.494 21 Y CB -0.588 37.883 38.460 0.018 0.000 1.365 21 Y HN 0.289 nan 8.280 nan 0.000 0.664 22 T N 0.912 115.588 114.554 0.204 0.000 2.799 22 T HA 0.323 4.673 4.350 -0.000 0.000 0.296 22 T C -0.366 174.428 174.700 0.157 0.000 0.947 22 T CA -0.779 61.388 62.100 0.111 0.000 1.141 22 T CB 0.536 69.472 68.868 0.113 0.000 0.891 22 T HN 0.822 nan 8.240 nan 0.000 0.533 23 R N 3.453 123.963 120.500 0.016 0.000 2.422 23 R HA 0.418 4.758 4.340 -0.000 0.000 0.307 23 R C -0.183 176.144 176.300 0.044 0.000 1.004 23 R CA -0.803 55.326 56.100 0.048 0.000 0.882 23 R CB 0.096 30.354 30.300 -0.069 0.000 1.164 23 R HN 0.954 nan 8.270 nan 0.000 0.489 24 C N 3.870 123.216 119.300 0.076 0.000 2.641 24 C HA 0.082 4.542 4.460 -0.000 0.000 0.412 24 C C 1.555 176.575 174.990 0.051 0.000 1.312 24 C CA -0.167 58.895 59.018 0.073 0.000 1.838 24 C CB -0.166 27.625 27.740 0.084 0.000 2.682 24 C HN 0.761 nan 8.230 nan 0.000 0.627 25 V N 6.285 126.228 119.914 0.048 0.000 2.492 25 V HA 0.004 4.124 4.120 -0.000 0.000 0.241 25 V C 2.530 178.643 176.094 0.032 0.000 1.041 25 V CA 1.110 63.429 62.300 0.032 0.000 1.057 25 V CB -0.956 30.882 31.823 0.026 0.000 0.711 25 V HN 0.839 nan 8.190 nan 0.000 0.468 26 R N 0.900 121.424 120.500 0.040 0.000 2.433 26 R HA -0.207 4.133 4.340 -0.000 0.000 0.183 26 R C 2.096 178.414 176.300 0.029 0.000 0.879 26 R CA 2.286 58.406 56.100 0.033 0.000 0.951 26 R CB -1.139 29.182 30.300 0.034 0.000 0.654 26 R HN 0.656 nan 8.270 nan 0.000 0.504 27 C N 0.197 119.516 119.300 0.031 0.000 2.454 27 C HA 0.411 4.871 4.460 -0.000 0.000 0.321 27 C C 0.914 175.925 174.990 0.034 0.000 1.299 27 C CA -0.606 58.429 59.018 0.029 0.000 1.683 27 C CB -1.416 26.340 27.740 0.026 0.000 1.772 27 C HN 0.742 nan 8.230 nan 0.000 0.596 28 G N 1.646 110.470 108.800 0.039 0.000 2.222 28 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.234 28 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.234 28 G C -0.195 174.738 174.900 0.055 0.000 0.698 28 G CA 0.430 45.557 45.100 0.046 0.000 1.094 28 G HN 1.006 nan 8.290 nan 0.000 0.316 29 R N 1.655 122.194 120.500 0.065 0.000 2.787 29 R HA 0.741 5.081 4.340 -0.000 0.000 0.271 29 R C 1.359 177.714 176.300 0.093 0.000 0.993 29 R CA -0.155 55.984 56.100 0.066 0.000 0.993 29 R CB 1.041 31.374 30.300 0.056 0.000 1.155 29 R HN 0.590 nan 8.270 nan 0.000 0.486 30 A N 3.410 126.279 122.820 0.081 0.000 1.943 30 A HA 0.076 4.396 4.320 -0.000 0.000 0.213 30 A C 0.435 178.059 177.584 0.066 0.000 1.181 30 A CA 0.542 52.640 52.037 0.101 0.000 0.653 30 A CB -0.041 18.971 19.000 0.021 0.000 0.833 30 A HN 0.738 nan 8.150 nan 0.000 0.451 31 R N -2.767 117.750 120.500 0.029 0.000 2.923 31 R HA 0.670 5.010 4.340 -0.000 0.000 0.252 31 R C -0.158 176.144 176.300 0.003 0.000 1.130 31 R CA -0.062 56.042 56.100 0.007 0.000 1.043 31 R CB 0.546 30.835 30.300 -0.017 0.000 1.205 31 R HN 0.053 nan 8.270 nan 0.000 0.495 32 S N -1.213 114.466 115.700 -0.035 0.000 3.698 32 S HA -0.103 4.367 4.470 -0.000 0.000 0.338 32 S C -0.373 174.178 174.600 -0.081 0.000 1.089 32 S CA 0.737 58.889 58.200 -0.079 0.000 0.991 32 S CB -1.348 61.836 63.200 -0.025 0.000 0.909 32 S HN 0.421 nan 8.310 nan 0.000 0.485 33 V N 2.256 122.134 119.914 -0.060 0.000 2.333 33 V HA 0.333 4.453 4.120 -0.000 0.000 0.274 33 V C 0.233 176.324 176.094 -0.005 0.000 1.028 33 V CA -0.573 61.742 62.300 0.023 0.000 0.851 33 V CB 0.197 32.064 31.823 0.074 0.000 1.000 33 V HN 0.431 nan 8.190 nan 0.000 0.456 34 Y N 4.463 124.835 120.300 0.119 0.000 2.442 34 Y HA 0.189 4.739 4.550 -0.000 0.000 0.330 34 Y C 1.702 177.701 175.900 0.165 0.000 1.129 34 Y CA 0.013 58.210 58.100 0.162 0.000 1.365 34 Y CB 0.681 39.281 38.460 0.233 0.000 1.233 34 Y HN 0.521 nan 8.280 nan 0.000 0.529 35 R N 2.130 122.805 120.500 0.291 0.000 2.090 35 R HA -0.145 4.195 4.340 -0.000 0.000 0.228 35 R C 1.822 178.250 176.300 0.214 0.000 1.110 35 R CA 1.293 57.513 56.100 0.201 0.000 0.973 35 R CB -0.295 30.097 30.300 0.152 0.000 0.869 35 R HN 0.749 nan 8.270 nan 0.000 0.440 36 F N 0.802 120.840 119.950 0.146 0.000 2.031 36 F HA -0.204 4.323 4.527 -0.000 0.000 0.295 36 F C 1.783 177.575 175.800 -0.012 0.000 1.133 36 F CA 1.577 59.600 58.000 0.038 0.000 1.188 36 F CB -0.301 38.711 39.000 0.020 0.000 0.974 36 F HN -0.175 nan 8.300 nan 0.000 0.473 37 F N 0.937 120.884 119.950 -0.006 0.000 2.407 37 F HA 0.148 4.675 4.527 -0.000 0.000 0.299 37 F C 2.042 177.800 175.800 -0.070 0.000 1.097 37 F CA 1.209 59.123 58.000 -0.144 0.000 1.422 37 F CB -0.745 38.278 39.000 0.039 0.000 1.067 37 F HN 0.264 nan 8.300 nan 0.000 0.539 38 G N 1.130 110.043 108.800 0.188 0.000 2.203 38 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.263 38 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.263 38 G C -0.075 174.918 174.900 0.156 0.000 1.012 38 G CA 0.408 45.586 45.100 0.130 0.000 0.749 38 G HN 0.328 nan 8.290 nan 0.000 0.512 39 L N -0.561 120.803 121.223 0.234 0.000 2.370 39 L HA 0.615 4.955 4.340 -0.000 0.000 0.266 39 L C 1.540 178.544 176.870 0.223 0.000 1.002 39 L CA -1.176 53.770 54.840 0.177 0.000 0.818 39 L CB 1.625 43.756 42.059 0.119 0.000 1.325 39 L HN 0.433 nan 8.230 nan 0.000 0.418 40 C N 0.449 119.842 119.300 0.155 0.000 2.705 40 C HA 0.230 4.690 4.460 -0.000 0.000 0.348 40 C C 1.947 177.063 174.990 0.209 0.000 1.386 40 C CA -0.463 58.653 59.018 0.164 0.000 2.361 40 C CB 0.273 28.071 27.740 0.096 0.000 2.486 40 C HN 1.050 nan 8.230 nan 0.000 0.728 41 R N 0.685 121.317 120.500 0.220 0.000 2.189 41 R HA 0.013 4.353 4.340 -0.000 0.000 0.218 41 R C 1.424 177.788 176.300 0.106 0.000 1.074 41 R CA 0.990 57.238 56.100 0.248 0.000 0.991 41 R CB -0.378 30.066 30.300 0.240 0.000 0.883 41 R HN 0.677 nan 8.270 nan 0.000 0.457 42 I N 2.157 122.772 120.570 0.076 0.000 2.272 42 I HA -0.185 3.985 4.170 -0.000 0.000 0.235 42 I C 2.889 179.022 176.117 0.026 0.000 1.071 42 I CA 0.715 62.043 61.300 0.046 0.000 1.374 42 I CB -1.480 36.544 38.000 0.041 0.000 1.121 42 I HN 0.386 nan 8.210 nan 0.000 0.420 43 C N 1.216 120.530 119.300 0.024 0.000 2.403 43 C HA -0.155 4.305 4.460 -0.000 0.000 0.282 43 C C 2.714 177.683 174.990 -0.035 0.000 1.297 43 C CA 0.132 59.154 59.018 0.007 0.000 1.785 43 C CB -1.878 25.872 27.740 0.017 0.000 1.963 43 C HN 0.562 nan 8.230 nan 0.000 0.507 44 L N 1.785 122.968 121.223 -0.067 0.000 1.970 44 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 44 L C 2.967 179.724 176.870 -0.190 0.000 1.071 44 L CA 2.465 57.181 54.840 -0.206 0.000 0.751 44 L CB -1.067 40.842 42.059 -0.250 0.000 0.889 44 L HN 0.395 nan 8.230 nan 0.000 0.432 45 R N -0.638 119.802 120.500 -0.099 0.000 2.092 45 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 45 R C 2.153 178.486 176.300 0.056 0.000 1.119 45 R CA 1.585 57.649 56.100 -0.060 0.000 0.970 45 R CB -0.206 30.111 30.300 0.029 0.000 0.864 45 R HN 0.584 nan 8.270 nan 0.000 0.440 46 E N 0.428 120.667 120.200 0.065 0.000 2.070 46 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 46 E C 2.026 178.660 176.600 0.056 0.000 1.004 46 E CA 1.786 58.234 56.400 0.080 0.000 0.805 46 E CB -0.190 29.531 29.700 0.035 0.000 0.744 46 E HN 0.378 nan 8.360 nan 0.000 0.451 47 L N 0.429 121.649 121.223 -0.006 0.000 2.109 47 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 47 L C 2.638 179.487 176.870 -0.034 0.000 1.086 47 L CA 0.711 55.541 54.840 -0.018 0.000 0.760 47 L CB -0.586 41.446 42.059 -0.045 0.000 0.910 47 L HN 0.122 nan 8.230 nan 0.000 0.437 48 A N -0.110 122.648 122.820 -0.104 0.000 1.859 48 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 48 A C 2.198 179.707 177.584 -0.125 0.000 1.198 48 A CA 1.889 53.831 52.037 -0.159 0.000 0.629 48 A CB -1.044 17.790 19.000 -0.277 0.000 0.830 48 A HN 0.436 nan 8.150 nan 0.000 0.446 49 H N -0.205 118.846 119.070 -0.031 0.000 2.352 49 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 49 H C 1.800 177.122 175.328 -0.010 0.000 1.097 49 H CA 1.681 57.719 56.048 -0.018 0.000 1.311 49 H CB -0.126 29.625 29.762 -0.018 0.000 1.377 49 H HN 0.344 nan 8.280 nan 0.000 0.504 50 K N -0.032 120.432 120.400 0.108 0.000 2.280 50 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 50 K C 1.293 177.917 176.600 0.040 0.000 1.047 50 K CA 0.805 57.128 56.287 0.061 0.000 0.942 50 K CB -0.205 32.321 32.500 0.043 0.000 0.739 50 K HN 0.576 nan 8.250 nan 0.000 0.457 51 G N 1.598 110.415 108.800 0.028 0.000 2.137 51 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.237 51 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.237 51 G C 0.309 175.228 174.900 0.032 0.000 1.002 51 G CA 0.324 45.439 45.100 0.024 0.000 0.702 51 G HN 0.441 nan 8.290 nan 0.000 0.515 52 Q N -0.597 119.222 119.800 0.032 0.000 2.247 52 Q HA 0.386 4.726 4.340 -0.000 0.000 0.205 52 Q C 0.604 176.649 176.000 0.076 0.000 0.896 52 Q CA 0.224 56.054 55.803 0.044 0.000 0.950 52 Q CB 0.329 29.089 28.738 0.036 0.000 1.054 52 Q HN 0.589 nan 8.270 nan 0.000 0.482 53 L N 1.862 123.136 121.223 0.085 0.000 2.408 53 L HA 0.417 4.757 4.340 -0.000 0.000 0.257 53 L C -2.443 174.527 176.870 0.167 0.000 1.053 53 L CA -2.100 52.847 54.840 0.178 0.000 0.922 53 L CB 0.766 42.907 42.059 0.137 0.000 1.261 53 L HN -0.195 nan 8.230 nan 0.000 0.458 54 P HA 0.024 nan 4.420 nan 0.000 0.260 54 P C 1.079 178.445 177.300 0.111 0.000 1.172 54 P CA 0.935 64.092 63.100 0.096 0.000 0.760 54 P CB 0.842 32.583 31.700 0.069 0.000 0.773 55 G N 1.934 110.781 108.800 0.079 0.000 2.245 55 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.264 55 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.264 55 G C 0.183 175.130 174.900 0.079 0.000 0.985 55 G CA 0.034 45.174 45.100 0.068 0.000 0.625 55 G HN 0.527 nan 8.290 nan 0.000 0.536 56 V N 2.583 122.566 119.914 0.116 0.000 2.313 56 V HA 0.442 4.562 4.120 -0.000 0.000 0.252 56 V C 0.965 177.083 176.094 0.040 0.000 1.112 56 V CA 0.014 62.377 62.300 0.105 0.000 0.984 56 V CB 0.536 32.461 31.823 0.170 0.000 1.157 56 V HN 0.501 nan 8.190 nan 0.000 0.493 57 R N 2.896 123.414 120.500 0.030 0.000 2.596 57 R HA 0.388 4.728 4.340 -0.000 0.000 0.267 57 R C 0.286 176.589 176.300 0.005 0.000 1.026 57 R CA -1.012 55.097 56.100 0.016 0.000 1.087 57 R CB 0.774 31.090 30.300 0.026 0.000 1.132 57 R HN 0.346 nan 8.270 nan 0.000 0.531 58 K N 1.862 122.259 120.400 -0.005 0.000 2.402 58 K HA 0.076 4.396 4.320 -0.000 0.000 0.285 58 K C -0.993 175.623 176.600 0.027 0.000 1.054 58 K CA 0.222 56.501 56.287 -0.013 0.000 1.001 58 K CB 0.561 33.052 32.500 -0.015 0.000 0.946 58 K HN 0.664 nan 8.250 nan 0.000 0.473 59 A N 3.482 126.326 122.820 0.041 0.000 2.477 59 A HA 0.332 4.652 4.320 -0.000 0.000 0.246 59 A C -0.479 177.138 177.584 0.054 0.000 1.078 59 A CA 0.102 52.215 52.037 0.127 0.000 0.770 59 A CB 0.285 19.399 19.000 0.190 0.000 1.011 59 A HN 0.657 nan 8.150 nan 0.000 0.494 60 S N 0.912 116.714 115.700 0.169 0.000 2.562 60 S HA 0.670 5.140 4.470 -0.000 0.000 0.274 60 S C -1.053 173.714 174.600 0.278 0.000 1.160 60 S CA -0.286 57.948 58.200 0.057 0.000 0.933 60 S CB 0.925 64.150 63.200 0.043 0.000 1.100 60 S HN 1.515 nan 8.310 nan 0.000 0.468 61 W N 0.000 121.298 121.300 -0.003 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.343 57.345 -0.003 0.000 1.226 61 W CB 0.000 29.457 29.460 -0.004 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535