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 2xuy_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 0.000 177.593 177.584 0.015 0.000 1.274 2 A CA 0.000 52.044 52.037 0.011 0.000 0.836 2 A CB 0.000 19.006 19.000 0.011 0.000 0.831 3 R N 1.542 122.052 120.500 0.017 0.000 2.789 3 R HA 0.268 4.608 4.340 -0.000 0.000 0.166 3 R C 1.583 177.897 176.300 0.023 0.000 0.957 3 R CA 0.724 56.837 56.100 0.022 0.000 1.084 3 R CB 0.051 30.361 30.300 0.017 0.000 1.312 3 R HN 0.521 nan 8.270 nan 0.000 0.546 4 K N 0.300 120.711 120.400 0.017 0.000 2.442 4 K HA 0.053 4.373 4.320 -0.000 0.000 0.198 4 K C 1.361 177.969 176.600 0.014 0.000 1.042 4 K CA 1.116 57.412 56.287 0.015 0.000 0.958 4 K CB 0.205 32.711 32.500 0.010 0.000 0.766 4 K HN 0.271 nan 8.250 nan 0.000 0.474 5 A N 0.154 122.984 122.820 0.017 0.000 1.973 5 A HA 0.113 4.433 4.320 -0.000 0.000 0.210 5 A C 1.759 179.358 177.584 0.025 0.000 1.200 5 A CA 0.178 52.225 52.037 0.016 0.000 0.707 5 A CB -0.130 18.878 19.000 0.013 0.000 0.862 5 A HN 0.236 nan 8.150 nan 0.000 0.461 6 L N 0.409 121.656 121.223 0.039 0.000 2.362 6 L HA -0.078 4.262 4.340 -0.000 0.000 0.219 6 L C 2.210 179.122 176.870 0.070 0.000 1.134 6 L CA 1.055 55.936 54.840 0.069 0.000 0.807 6 L CB -0.435 41.675 42.059 0.085 0.000 0.927 6 L HN 0.656 nan 8.230 nan 0.000 0.447 7 I N -4.471 116.123 120.570 0.041 0.000 3.251 7 I HA -0.005 4.165 4.170 -0.000 0.000 0.277 7 I C 2.072 178.181 176.117 -0.013 0.000 1.268 7 I CA 0.544 61.856 61.300 0.020 0.000 1.449 7 I CB -0.169 37.843 38.000 0.021 0.000 1.083 7 I HN 0.040 nan 8.210 nan 0.000 0.464 8 E N 2.159 122.355 120.200 -0.006 0.000 2.033 8 E HA -0.156 4.194 4.350 -0.000 0.000 0.189 8 E C 1.990 178.571 176.600 -0.031 0.000 0.979 8 E CA 0.998 57.387 56.400 -0.018 0.000 0.802 8 E CB -0.299 29.396 29.700 -0.009 0.000 0.763 8 E HN 0.512 nan 8.360 nan 0.000 0.449 9 K N 0.727 121.119 120.400 -0.013 0.000 2.113 9 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 9 K C 1.904 178.457 176.600 -0.080 0.000 1.047 9 K CA 1.327 57.605 56.287 -0.016 0.000 0.928 9 K CB -0.057 32.467 32.500 0.039 0.000 0.716 9 K HN 0.065 nan 8.250 nan 0.000 0.446 10 A N 0.781 123.515 122.820 -0.143 0.000 2.066 10 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 10 A C 1.789 179.210 177.584 -0.272 0.000 1.157 10 A CA 1.070 52.861 52.037 -0.410 0.000 0.670 10 A CB -0.139 18.588 19.000 -0.455 0.000 0.804 10 A HN 0.249 nan 8.150 nan 0.000 0.453 11 K N -0.030 120.281 120.400 -0.148 0.000 1.991 11 K HA -0.008 4.312 4.320 -0.000 0.000 0.207 11 K C 0.322 176.870 176.600 -0.088 0.000 1.045 11 K CA 0.539 56.766 56.287 -0.100 0.000 0.937 11 K CB -0.104 32.359 32.500 -0.062 0.000 0.720 11 K HN 0.355 nan 8.250 nan 0.000 0.438 12 R N 1.693 122.149 120.500 -0.074 0.000 2.404 12 R HA 0.030 4.370 4.340 -0.000 0.000 0.315 12 R C -0.493 175.762 176.300 -0.075 0.000 1.032 12 R CA 0.350 56.413 56.100 -0.061 0.000 0.992 12 R CB 0.518 30.788 30.300 -0.049 0.000 0.959 12 R HN -0.010 nan 8.270 nan 0.000 0.428 13 T N 6.086 120.600 114.554 -0.068 0.000 3.149 13 T HA 0.288 4.638 4.350 -0.000 0.000 0.373 13 T C -1.638 173.025 174.700 -0.062 0.000 1.364 13 T CA -0.955 61.102 62.100 -0.071 0.000 1.110 13 T CB 0.739 69.570 68.868 -0.062 0.000 1.127 13 T HN 0.572 nan 8.240 nan 0.000 0.576 14 P HA 0.648 nan 4.420 nan 0.000 0.320 14 P C -1.343 175.872 177.300 -0.141 0.000 1.236 14 P CA -0.759 62.288 63.100 -0.088 0.000 0.892 14 P CB 1.077 32.727 31.700 -0.083 0.000 1.360 15 K N -0.613 119.667 120.400 -0.201 0.000 7.426 15 K HA -0.160 4.160 4.320 -0.000 0.000 0.614 15 K C -0.220 176.132 176.600 -0.413 0.000 2.587 15 K CA 0.638 56.647 56.287 -0.463 0.000 1.979 15 K CB -1.131 30.987 32.500 -0.636 0.000 1.957 15 K HN 0.573 nan 8.250 nan 0.000 0.290 16 F N 1.642 121.600 119.950 0.013 0.000 1.991 16 F HA -0.277 4.250 4.527 -0.000 0.000 0.466 16 F C 1.936 177.746 175.800 0.018 0.000 0.832 16 F CA 1.110 59.118 58.000 0.014 0.000 1.007 16 F CB -0.721 38.287 39.000 0.014 0.000 0.782 16 F HN 0.606 nan 8.300 nan 0.000 0.503 17 K N 1.819 122.302 120.400 0.138 0.000 2.259 17 K HA -0.278 4.042 4.320 -0.000 0.000 0.206 17 K C 1.707 178.360 176.600 0.089 0.000 1.044 17 K CA 2.096 58.430 56.287 0.078 0.000 0.931 17 K CB -0.898 31.639 32.500 0.062 0.000 0.726 17 K HN 0.664 nan 8.250 nan 0.000 0.467 18 V N -0.092 119.901 119.914 0.132 0.000 2.324 18 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 18 V C 2.315 178.481 176.094 0.121 0.000 1.060 18 V CA 1.782 64.154 62.300 0.120 0.000 1.042 18 V CB -0.706 31.197 31.823 0.133 0.000 0.650 18 V HN 0.336 nan 8.190 nan 0.000 0.450 19 R N 1.547 122.122 120.500 0.126 0.000 2.081 19 R HA 0.107 4.447 4.340 -0.000 0.000 0.235 19 R C 1.494 177.897 176.300 0.173 0.000 1.131 19 R CA 1.096 57.269 56.100 0.122 0.000 0.960 19 R CB -0.846 29.487 30.300 0.055 0.000 0.856 19 R HN 0.678 nan 8.270 nan 0.000 0.436 20 A N 1.758 124.628 122.820 0.084 0.000 2.587 20 A HA 0.035 4.355 4.320 -0.000 0.000 0.235 20 A C -0.333 177.322 177.584 0.118 0.000 1.044 20 A CA 0.400 52.448 52.037 0.017 0.000 0.754 20 A CB -0.319 18.660 19.000 -0.036 0.000 0.968 20 A HN 0.384 nan 8.150 nan 0.000 0.509 21 Y N -0.213 120.086 120.300 -0.002 0.000 2.499 21 Y HA 0.673 5.223 4.550 -0.000 0.000 0.347 21 Y C 0.315 176.215 175.900 0.001 0.000 0.987 21 Y CA -0.756 57.344 58.100 -0.000 0.000 1.044 21 Y CB 0.531 38.990 38.460 -0.002 0.000 1.245 21 Y HN 0.642 nan 8.280 nan 0.000 0.461 22 T N 1.186 115.823 114.554 0.139 0.000 2.870 22 T HA 0.501 4.851 4.350 -0.000 0.000 0.300 22 T C -0.340 174.424 174.700 0.106 0.000 0.989 22 T CA -0.479 61.660 62.100 0.066 0.000 1.139 22 T CB 0.877 69.785 68.868 0.066 0.000 0.920 22 T HN 0.868 nan 8.240 nan 0.000 0.537 23 R N 1.924 122.445 120.500 0.036 0.000 2.564 23 R HA 0.513 4.853 4.340 -0.000 0.000 0.284 23 R C -0.551 175.769 176.300 0.034 0.000 1.031 23 R CA -0.672 55.461 56.100 0.054 0.000 0.904 23 R CB 1.012 31.308 30.300 -0.006 0.000 1.199 23 R HN 0.935 nan 8.270 nan 0.000 0.443 24 C N 3.101 122.430 119.300 0.048 0.000 2.745 24 C HA 0.251 4.711 4.460 -0.000 0.000 0.387 24 C C 1.396 176.408 174.990 0.038 0.000 1.312 24 C CA -0.216 58.831 59.018 0.048 0.000 2.204 24 C CB 0.197 27.966 27.740 0.047 0.000 2.686 24 C HN 0.709 nan 8.230 nan 0.000 0.705 25 V N 4.073 124.014 119.914 0.045 0.000 2.922 25 V HA 0.060 4.179 4.120 -0.000 0.000 0.242 25 V C 2.454 178.568 176.094 0.034 0.000 1.094 25 V CA 0.919 63.241 62.300 0.037 0.000 1.106 25 V CB -0.845 31.007 31.823 0.048 0.000 0.799 25 V HN 0.840 nan 8.190 nan 0.000 0.474 26 R N 0.343 120.867 120.500 0.039 0.000 2.078 26 R HA -0.069 4.271 4.340 -0.000 0.000 0.224 26 R C 1.222 177.537 176.300 0.024 0.000 1.149 26 R CA 1.853 57.971 56.100 0.030 0.000 0.916 26 R CB -0.269 30.049 30.300 0.029 0.000 0.821 26 R HN 0.656 nan 8.270 nan 0.000 0.434 27 C N -2.507 116.808 119.300 0.024 0.000 2.345 27 C HA 0.633 5.093 4.460 -0.000 0.000 0.370 27 C C 1.921 176.926 174.990 0.025 0.000 1.209 27 C CA -0.849 58.181 59.018 0.021 0.000 2.133 27 C CB 0.635 28.386 27.740 0.017 0.000 2.293 27 C HN 0.633 nan 8.230 nan 0.000 0.544 28 G N -0.050 108.765 108.800 0.025 0.000 2.462 28 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.220 28 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.220 28 G C 0.854 175.779 174.900 0.041 0.000 1.121 28 G CA 0.274 45.393 45.100 0.032 0.000 0.758 28 G HN 0.886 nan 8.290 nan 0.000 0.559 29 R N 0.105 120.624 120.500 0.032 0.000 2.820 29 R HA -0.010 4.330 4.340 -0.000 0.000 0.244 29 R C 1.227 177.555 176.300 0.047 0.000 0.843 29 R CA 0.693 56.811 56.100 0.031 0.000 1.065 29 R CB 0.162 30.476 30.300 0.023 0.000 0.915 29 R HN 0.207 nan 8.270 nan 0.000 0.407 30 A N 5.100 127.947 122.820 0.044 0.000 2.127 30 A HA 0.222 4.542 4.320 -0.000 0.000 0.204 30 A C 0.171 177.775 177.584 0.032 0.000 1.243 30 A CA 0.219 52.297 52.037 0.069 0.000 0.887 30 A CB 0.363 19.397 19.000 0.057 0.000 0.933 30 A HN 0.548 nan 8.150 nan 0.000 0.479 31 R N -0.039 120.462 120.500 0.003 0.000 2.460 31 R HA 0.513 4.853 4.340 -0.000 0.000 0.303 31 R C -0.482 175.787 176.300 -0.052 0.000 0.968 31 R CA -0.036 56.048 56.100 -0.027 0.000 0.889 31 R CB 1.082 31.365 30.300 -0.029 0.000 1.123 31 R HN 0.243 nan 8.270 nan 0.000 0.455 32 S N 0.157 115.793 115.700 -0.107 0.000 3.858 32 S HA -0.108 4.362 4.470 -0.000 0.000 0.356 32 S C -0.267 174.187 174.600 -0.244 0.000 1.013 32 S CA 0.258 58.331 58.200 -0.212 0.000 1.083 32 S CB -1.012 62.119 63.200 -0.114 0.000 0.883 32 S HN 0.420 nan 8.310 nan 0.000 0.475 33 V N 2.765 122.561 119.914 -0.196 0.000 2.320 33 V HA 0.270 4.390 4.120 -0.000 0.000 0.265 33 V C 0.270 176.293 176.094 -0.119 0.000 1.048 33 V CA -0.568 61.676 62.300 -0.093 0.000 0.865 33 V CB -0.120 31.703 31.823 0.000 0.000 1.043 33 V HN 0.490 nan 8.190 nan 0.000 0.474 34 Y N 4.883 125.228 120.300 0.074 0.000 2.729 34 Y HA 0.048 4.598 4.550 -0.000 0.000 0.331 34 Y C 1.856 177.875 175.900 0.199 0.000 1.208 34 Y CA 0.073 58.255 58.100 0.137 0.000 1.521 34 Y CB 0.183 38.723 38.460 0.133 0.000 1.233 34 Y HN 0.547 nan 8.280 nan 0.000 0.539 35 R N 1.993 122.658 120.500 0.275 0.000 2.094 35 R HA -0.254 4.086 4.340 -0.000 0.000 0.239 35 R C 1.836 178.303 176.300 0.279 0.000 1.137 35 R CA 1.916 58.145 56.100 0.215 0.000 0.943 35 R CB -0.693 29.704 30.300 0.162 0.000 0.850 35 R HN 0.685 nan 8.270 nan 0.000 0.433 36 F N 1.382 121.454 119.950 0.203 0.000 2.045 36 F HA -0.278 4.249 4.527 -0.000 0.000 0.297 36 F C 1.920 177.765 175.800 0.074 0.000 1.114 36 F CA 1.620 59.700 58.000 0.134 0.000 1.207 36 F CB -0.463 38.646 39.000 0.182 0.000 0.964 36 F HN -0.135 nan 8.300 nan 0.000 0.486 37 F N -0.085 120.178 119.950 0.522 0.000 2.416 37 F HA 0.237 4.764 4.527 -0.000 0.000 0.296 37 F C 2.183 178.090 175.800 0.178 0.000 1.099 37 F CA 0.926 59.115 58.000 0.316 0.000 1.427 37 F CB -0.943 38.179 39.000 0.203 0.000 1.079 37 F HN 0.161 nan 8.300 nan 0.000 0.536 38 G N 1.169 110.175 108.800 0.343 0.000 2.176 38 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 38 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 38 G C -0.198 174.817 174.900 0.191 0.000 1.024 38 G CA 0.170 45.391 45.100 0.201 0.000 0.755 38 G HN 0.307 nan 8.290 nan 0.000 0.507 39 L N -0.577 120.791 121.223 0.242 0.000 2.393 39 L HA 0.598 4.938 4.340 -0.000 0.000 0.260 39 L C 1.300 178.264 176.870 0.157 0.000 1.002 39 L CA -1.134 53.803 54.840 0.161 0.000 0.818 39 L CB 2.138 44.275 42.059 0.130 0.000 1.369 39 L HN 0.453 nan 8.230 nan 0.000 0.412 40 C N -0.178 119.179 119.300 0.094 0.000 2.580 40 C HA 0.361 4.821 4.460 -0.000 0.000 0.371 40 C C 1.742 176.799 174.990 0.112 0.000 1.308 40 C CA -0.702 58.362 59.018 0.076 0.000 2.428 40 C CB 0.572 28.334 27.740 0.036 0.000 2.529 40 C HN 1.025 nan 8.230 nan 0.000 0.657 41 R N 0.895 121.480 120.500 0.141 0.000 2.241 41 R HA -0.038 4.302 4.340 -0.000 0.000 0.224 41 R C 1.210 177.529 176.300 0.032 0.000 1.101 41 R CA 1.644 57.856 56.100 0.187 0.000 0.995 41 R CB -0.685 29.738 30.300 0.205 0.000 0.870 41 R HN 0.711 nan 8.270 nan 0.000 0.463 42 I N 0.155 120.730 120.570 0.008 0.000 2.296 42 I HA -0.116 4.054 4.170 -0.000 0.000 0.242 42 I C 1.924 178.008 176.117 -0.056 0.000 1.087 42 I CA 0.308 61.592 61.300 -0.027 0.000 1.393 42 I CB -1.087 36.904 38.000 -0.014 0.000 1.093 42 I HN 0.267 nan 8.210 nan 0.000 0.421 43 C N 0.679 119.957 119.300 -0.035 0.000 2.422 43 C HA -0.129 4.331 4.460 -0.000 0.000 0.279 43 C C 2.768 177.706 174.990 -0.087 0.000 1.305 43 C CA 0.200 59.193 59.018 -0.042 0.000 1.757 43 C CB -1.129 26.606 27.740 -0.008 0.000 1.962 43 C HN 0.514 nan 8.230 nan 0.000 0.499 44 L N 1.909 123.059 121.223 -0.123 0.000 2.021 44 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 44 L C 2.579 179.288 176.870 -0.268 0.000 1.074 44 L CA 2.120 56.798 54.840 -0.269 0.000 0.760 44 L CB -0.897 40.920 42.059 -0.404 0.000 0.889 44 L HN 0.315 nan 8.230 nan 0.000 0.433 45 R N -0.828 119.526 120.500 -0.243 0.000 2.119 45 R HA -0.073 4.267 4.340 -0.000 0.000 0.222 45 R C 2.171 178.244 176.300 -0.378 0.000 1.088 45 R CA 1.057 56.959 56.100 -0.330 0.000 0.984 45 R CB -0.139 29.972 30.300 -0.314 0.000 0.884 45 R HN 0.525 nan 8.270 nan 0.000 0.447 46 E N 0.218 120.285 120.200 -0.221 0.000 2.204 46 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 46 E C 1.775 178.325 176.600 -0.084 0.000 0.990 46 E CA 1.008 57.320 56.400 -0.147 0.000 0.821 46 E CB 0.124 29.780 29.700 -0.073 0.000 0.750 46 E HN 0.401 nan 8.360 nan 0.000 0.477 47 L N -0.100 121.078 121.223 -0.075 0.000 2.130 47 L HA 0.014 4.354 4.340 -0.000 0.000 0.200 47 L C 2.632 179.509 176.870 0.012 0.000 1.075 47 L CA 0.609 55.441 54.840 -0.014 0.000 0.768 47 L CB -0.547 41.517 42.059 0.009 0.000 0.933 47 L HN 0.069 nan 8.230 nan 0.000 0.451 48 A N 0.032 122.837 122.820 -0.025 0.000 1.929 48 A HA -0.328 3.992 4.320 -0.000 0.000 0.221 48 A C 2.046 179.712 177.584 0.137 0.000 1.211 48 A CA 2.334 54.388 52.037 0.030 0.000 0.657 48 A CB -0.984 17.998 19.000 -0.031 0.000 0.827 48 A HN 0.457 nan 8.150 nan 0.000 0.462 49 H N -0.401 118.661 119.070 -0.013 0.000 2.389 49 H HA 0.014 4.570 4.556 -0.000 0.000 0.299 49 H C 1.851 177.180 175.328 0.001 0.000 1.081 49 H CA 1.503 57.547 56.048 -0.007 0.000 1.345 49 H CB -0.171 29.586 29.762 -0.009 0.000 1.393 49 H HN 0.554 nan 8.280 nan 0.000 0.520 50 K N -0.306 120.175 120.400 0.136 0.000 2.439 50 K HA -0.000 4.320 4.320 -0.000 0.000 0.197 50 K C 1.020 177.657 176.600 0.063 0.000 1.041 50 K CA 0.603 56.936 56.287 0.078 0.000 0.970 50 K CB 0.219 32.753 32.500 0.056 0.000 0.773 50 K HN 0.455 nan 8.250 nan 0.000 0.479 51 G N 1.835 110.678 108.800 0.072 0.000 2.153 51 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.252 51 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.252 51 G C 0.478 175.413 174.900 0.057 0.000 0.994 51 G CA 0.427 45.563 45.100 0.060 0.000 0.698 51 G HN 0.436 nan 8.290 nan 0.000 0.521 52 Q N -0.945 118.892 119.800 0.061 0.000 2.482 52 Q HA 0.276 4.616 4.340 -0.000 0.000 0.209 52 Q C 0.880 176.931 176.000 0.084 0.000 0.961 52 Q CA 0.349 56.190 55.803 0.063 0.000 0.945 52 Q CB 0.195 28.968 28.738 0.057 0.000 1.012 52 Q HN 0.597 nan 8.270 nan 0.000 0.515 53 L N 2.183 123.466 121.223 0.100 0.000 2.301 53 L HA 0.358 4.698 4.340 -0.000 0.000 0.278 53 L C -2.295 174.644 176.870 0.114 0.000 1.022 53 L CA -2.190 52.742 54.840 0.153 0.000 0.854 53 L CB 1.073 43.259 42.059 0.213 0.000 1.226 53 L HN -0.204 nan 8.230 nan 0.000 0.429 54 P HA -0.047 nan 4.420 nan 0.000 0.257 54 P C 0.978 178.307 177.300 0.050 0.000 1.162 54 P CA 0.978 64.109 63.100 0.051 0.000 0.762 54 P CB 0.629 32.349 31.700 0.034 0.000 0.753 55 G N 1.651 110.475 108.800 0.040 0.000 2.284 55 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.261 55 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.261 55 G C 0.331 175.252 174.900 0.035 0.000 0.997 55 G CA 0.144 45.263 45.100 0.031 0.000 0.621 55 G HN 0.557 nan 8.290 nan 0.000 0.534 56 V N 1.343 121.292 119.914 0.058 0.000 2.715 56 V HA 0.593 4.713 4.120 -0.000 0.000 0.299 56 V C 0.711 176.830 176.094 0.042 0.000 1.054 56 V CA 0.821 63.156 62.300 0.059 0.000 1.077 56 V CB 1.438 33.326 31.823 0.109 0.000 0.972 56 V HN 0.729 nan 8.190 nan 0.000 0.484 57 R N 3.377 123.894 120.500 0.028 0.000 2.563 57 R HA 0.242 4.582 4.340 -0.000 0.000 0.262 57 R C -0.817 175.505 176.300 0.037 0.000 1.128 57 R CA -0.895 55.225 56.100 0.033 0.000 0.969 57 R CB 1.062 31.378 30.300 0.027 0.000 1.251 57 R HN 0.565 nan 8.270 nan 0.000 0.442 58 K N 2.171 122.600 120.400 0.048 0.000 2.548 58 K HA -0.023 4.297 4.320 -0.000 0.000 0.277 58 K C -0.699 175.947 176.600 0.077 0.000 1.001 58 K CA 1.006 57.328 56.287 0.059 0.000 1.102 58 K CB 0.541 33.064 32.500 0.039 0.000 0.848 58 K HN 0.657 nan 8.250 nan 0.000 0.487 59 A N 2.614 125.506 122.820 0.121 0.000 2.325 59 A HA 0.647 4.967 4.320 -0.000 0.000 0.333 59 A C -0.686 177.065 177.584 0.278 0.000 1.155 59 A CA -0.456 51.699 52.037 0.197 0.000 0.814 59 A CB 1.183 20.315 19.000 0.220 0.000 1.206 59 A HN 0.592 nan 8.150 nan 0.000 0.482 60 S N -0.315 115.588 115.700 0.339 0.000 2.541 60 S HA 0.794 5.264 4.470 -0.000 0.000 0.271 60 S C -1.192 173.692 174.600 0.474 0.000 1.133 60 S CA -0.232 58.154 58.200 0.310 0.000 0.876 60 S CB 1.348 64.622 63.200 0.123 0.000 1.105 60 S HN 1.558 nan 8.310 nan 0.000 0.470 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 57.344 57.345 -0.002 0.000 1.226 61 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535