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 3knl_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 0.000 177.601 177.584 0.029 0.000 1.274 2 A CA 0.000 52.051 52.037 0.024 0.000 0.836 2 A CB 0.000 19.015 19.000 0.025 0.000 0.831 3 R N 0.093 120.609 120.500 0.027 0.000 2.663 3 R HA 0.197 4.537 4.340 -0.000 0.000 0.199 3 R C 1.443 177.759 176.300 0.026 0.000 0.870 3 R CA 0.873 56.990 56.100 0.028 0.000 1.040 3 R CB 0.108 30.420 30.300 0.021 0.000 1.524 3 R HN 0.361 nan 8.270 nan 0.000 0.643 4 K N 1.008 121.421 120.400 0.021 0.000 2.102 4 K HA 0.273 4.593 4.320 -0.000 0.000 0.206 4 K C 1.713 178.326 176.600 0.020 0.000 1.031 4 K CA 1.634 57.932 56.287 0.017 0.000 0.962 4 K CB -0.377 32.130 32.500 0.012 0.000 0.811 4 K HN 0.137 nan 8.250 nan 0.000 0.453 5 A N 1.020 123.853 122.820 0.022 0.000 2.104 5 A HA -0.171 4.149 4.320 -0.000 0.000 0.223 5 A C 2.112 179.719 177.584 0.037 0.000 1.164 5 A CA 1.725 53.777 52.037 0.025 0.000 0.659 5 A CB -0.794 18.220 19.000 0.024 0.000 0.808 5 A HN 0.354 nan 8.150 nan 0.000 0.465 6 L N -0.740 120.511 121.223 0.048 0.000 2.202 6 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 6 L C 2.453 179.365 176.870 0.070 0.000 1.083 6 L CA 1.097 55.984 54.840 0.079 0.000 0.790 6 L CB -0.396 41.719 42.059 0.092 0.000 0.942 6 L HN 0.665 nan 8.230 nan 0.000 0.452 7 I N -2.692 117.900 120.570 0.037 0.000 2.700 7 I HA -0.180 3.990 4.170 -0.000 0.000 0.261 7 I C 2.054 178.160 176.117 -0.017 0.000 1.219 7 I CA 1.264 62.566 61.300 0.004 0.000 1.463 7 I CB -0.085 37.916 38.000 0.001 0.000 1.092 7 I HN 0.145 nan 8.210 nan 0.000 0.452 8 E N 1.731 121.932 120.200 0.002 0.000 2.075 8 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 8 E C 2.029 178.630 176.600 0.001 0.000 0.969 8 E CA 0.844 57.241 56.400 -0.004 0.000 0.815 8 E CB -0.056 29.647 29.700 0.005 0.000 0.776 8 E HN 0.395 nan 8.360 nan 0.000 0.457 9 K N -0.364 120.056 120.400 0.033 0.000 2.519 9 K HA -0.032 4.288 4.320 -0.000 0.000 0.196 9 K C 1.464 178.101 176.600 0.062 0.000 1.041 9 K CA 0.815 57.139 56.287 0.062 0.000 0.954 9 K CB 0.018 32.579 32.500 0.101 0.000 0.774 9 K HN 0.132 nan 8.250 nan 0.000 0.480 10 A N 0.432 123.231 122.820 -0.035 0.000 1.984 10 A HA -0.004 4.316 4.320 -0.000 0.000 0.214 10 A C 1.637 179.103 177.584 -0.196 0.000 1.173 10 A CA 0.703 52.579 52.037 -0.268 0.000 0.673 10 A CB 0.040 18.733 19.000 -0.511 0.000 0.830 10 A HN 0.155 nan 8.150 nan 0.000 0.453 11 K N -0.383 119.951 120.400 -0.109 0.000 2.296 11 K HA 0.047 4.367 4.320 -0.000 0.000 0.200 11 K C 0.656 177.227 176.600 -0.048 0.000 1.048 11 K CA 0.358 56.599 56.287 -0.077 0.000 0.966 11 K CB 0.026 32.494 32.500 -0.054 0.000 0.754 11 K HN 0.214 nan 8.250 nan 0.000 0.466 12 R N 1.397 121.878 120.500 -0.031 0.000 4.902 12 R HA 0.032 4.372 4.340 -0.000 0.000 0.201 12 R C 0.813 177.104 176.300 -0.015 0.000 2.020 12 R CA -0.006 56.084 56.100 -0.018 0.000 1.674 12 R CB -0.446 29.852 30.300 -0.004 0.000 1.349 12 R HN 0.086 nan 8.270 nan 0.000 0.813 13 T N 1.208 115.748 114.554 -0.024 0.000 2.777 13 T HA -0.202 4.148 4.350 -0.000 0.000 0.259 13 T C -1.077 173.613 174.700 -0.016 0.000 1.034 13 T CA 1.178 63.268 62.100 -0.016 0.000 1.161 13 T CB -0.928 67.928 68.868 -0.021 0.000 0.843 13 T HN 0.342 nan 8.240 nan 0.000 0.477 14 P HA -0.026 nan 4.420 nan 0.000 0.273 14 P C 0.122 177.360 177.300 -0.103 0.000 1.193 14 P CA 0.893 63.953 63.100 -0.066 0.000 0.777 14 P CB 0.236 31.899 31.700 -0.062 0.000 0.803 15 K N -0.014 120.260 120.400 -0.209 0.000 6.222 15 K HA -0.137 4.183 4.320 -0.000 0.000 0.588 15 K C -0.508 175.903 176.600 -0.315 0.000 2.571 15 K CA 0.066 56.090 56.287 -0.439 0.000 2.013 15 K CB -1.045 31.253 32.500 -0.337 0.000 2.494 15 K HN 0.401 nan 8.250 nan 0.000 0.241 16 F N 1.998 121.960 119.950 0.021 0.000 1.924 16 F HA -0.280 4.247 4.527 -0.000 0.000 0.439 16 F C 2.043 177.859 175.800 0.027 0.000 0.898 16 F CA 1.487 59.499 58.000 0.020 0.000 0.931 16 F CB -0.560 38.450 39.000 0.016 0.000 0.722 16 F HN 0.585 nan 8.300 nan 0.000 0.486 17 K N 1.210 121.693 120.400 0.137 0.000 2.163 17 K HA -0.286 4.034 4.320 -0.000 0.000 0.210 17 K C 1.459 178.128 176.600 0.115 0.000 1.048 17 K CA 2.369 58.714 56.287 0.096 0.000 0.928 17 K CB -0.777 31.765 32.500 0.071 0.000 0.716 17 K HN 0.543 nan 8.250 nan 0.000 0.459 18 V N -0.889 119.106 119.914 0.135 0.000 2.594 18 V HA -0.135 3.985 4.120 -0.000 0.000 0.253 18 V C 2.014 178.178 176.094 0.118 0.000 1.069 18 V CA 1.595 63.959 62.300 0.107 0.000 1.082 18 V CB -0.862 31.008 31.823 0.078 0.000 0.680 18 V HN 0.282 nan 8.190 nan 0.000 0.469 19 R N 1.030 121.625 120.500 0.158 0.000 2.339 19 R HA 0.364 4.704 4.340 -0.000 0.000 0.199 19 R C 1.040 177.487 176.300 0.245 0.000 1.018 19 R CA 0.472 56.667 56.100 0.159 0.000 1.036 19 R CB -0.241 30.172 30.300 0.188 0.000 0.899 19 R HN 0.648 nan 8.270 nan 0.000 0.473 20 A N 1.134 124.085 122.820 0.219 0.000 2.332 20 A HA 0.381 4.701 4.320 -0.000 0.000 0.258 20 A C -0.557 177.250 177.584 0.372 0.000 1.087 20 A CA -0.085 52.097 52.037 0.242 0.000 0.802 20 A CB 0.191 19.258 19.000 0.113 0.000 1.042 20 A HN 0.325 nan 8.150 nan 0.000 0.489 21 Y N -2.004 118.310 120.300 0.022 0.000 2.573 21 Y HA 0.513 5.063 4.550 -0.000 0.000 0.328 21 Y C 0.076 175.988 175.900 0.021 0.000 1.170 21 Y CA -0.877 57.236 58.100 0.020 0.000 1.078 21 Y CB -0.291 38.181 38.460 0.019 0.000 1.341 21 Y HN 0.900 nan 8.280 nan 0.000 0.459 22 T N 0.088 114.682 114.554 0.066 0.000 2.663 22 T HA 0.464 4.814 4.350 -0.000 0.000 0.325 22 T C -0.130 174.537 174.700 -0.055 0.000 1.059 22 T CA 0.033 62.130 62.100 -0.004 0.000 1.039 22 T CB 0.752 69.652 68.868 0.053 0.000 0.996 22 T HN 0.998 nan 8.240 nan 0.000 0.539 23 R N -0.084 120.393 120.500 -0.038 0.000 3.179 23 R HA 0.229 4.569 4.340 -0.000 0.000 0.288 23 R C -0.597 175.704 176.300 0.001 0.000 1.263 23 R CA -0.302 55.779 56.100 -0.030 0.000 1.013 23 R CB -0.198 30.024 30.300 -0.129 0.000 1.379 23 R HN 1.097 nan 8.270 nan 0.000 0.367 24 C N 5.165 124.489 119.300 0.039 0.000 1.537 24 C HA -0.044 4.416 4.460 -0.000 0.000 0.459 24 C C 2.065 177.071 174.990 0.025 0.000 1.461 24 C CA 0.485 59.532 59.018 0.049 0.000 1.623 24 C CB -1.268 26.505 27.740 0.054 0.000 3.004 24 C HN 0.694 nan 8.230 nan 0.000 0.599 25 V N 7.071 127.000 119.914 0.025 0.000 2.363 25 V HA -0.286 3.834 4.120 -0.000 0.000 0.254 25 V C 2.280 178.378 176.094 0.005 0.000 1.074 25 V CA 2.800 65.106 62.300 0.009 0.000 1.069 25 V CB -1.038 30.793 31.823 0.013 0.000 0.659 25 V HN 0.986 nan 8.190 nan 0.000 0.455 26 R N 0.914 121.420 120.500 0.009 0.000 1.906 26 R HA 0.095 4.435 4.340 -0.000 0.000 0.186 26 R C 1.540 177.843 176.300 0.005 0.000 1.615 26 R CA 0.521 56.623 56.100 0.003 0.000 1.265 26 R CB -1.165 29.135 30.300 -0.001 0.000 0.976 26 R HN 0.481 nan 8.270 nan 0.000 0.487 27 C N 2.497 121.801 119.300 0.007 0.000 2.693 27 C HA 0.409 4.869 4.460 -0.000 0.000 0.393 27 C C 1.539 176.540 174.990 0.017 0.000 1.348 27 C CA -0.920 58.104 59.018 0.010 0.000 1.508 27 C CB -0.854 26.892 27.740 0.010 0.000 2.295 27 C HN 0.691 nan 8.230 nan 0.000 0.605 28 G N 3.573 112.383 108.800 0.015 0.000 2.975 28 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.201 28 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.201 28 G C 0.915 175.835 174.900 0.033 0.000 1.191 28 G CA -0.019 45.092 45.100 0.018 0.000 0.913 28 G HN 0.983 nan 8.290 nan 0.000 0.505 29 R N -0.511 120.011 120.500 0.037 0.000 2.890 29 R HA 0.210 4.550 4.340 -0.000 0.000 0.271 29 R C 1.385 177.725 176.300 0.068 0.000 0.983 29 R CA 1.178 57.307 56.100 0.048 0.000 1.145 29 R CB 0.252 30.580 30.300 0.047 0.000 1.050 29 R HN 0.072 nan 8.270 nan 0.000 0.465 30 A N 2.714 125.581 122.820 0.079 0.000 1.993 30 A HA 0.226 4.546 4.320 -0.000 0.000 0.202 30 A C -0.043 177.597 177.584 0.092 0.000 1.461 30 A CA 0.176 52.282 52.037 0.114 0.000 0.824 30 A CB -0.067 19.004 19.000 0.119 0.000 1.024 30 A HN 0.654 nan 8.150 nan 0.000 0.507 31 R N -0.113 120.425 120.500 0.062 0.000 2.560 31 R HA 0.542 4.882 4.340 -0.000 0.000 0.270 31 R C -0.356 175.967 176.300 0.038 0.000 1.074 31 R CA 0.170 56.294 56.100 0.042 0.000 1.140 31 R CB 0.023 30.340 30.300 0.029 0.000 1.073 31 R HN 0.152 nan 8.270 nan 0.000 0.527 32 S N -0.724 114.982 115.700 0.010 0.000 3.484 32 S HA -0.119 4.351 4.470 -0.000 0.000 0.384 32 S C -0.291 174.338 174.600 0.049 0.000 0.932 32 S CA 0.753 58.950 58.200 -0.005 0.000 1.293 32 S CB -1.341 61.887 63.200 0.047 0.000 0.919 32 S HN 0.566 nan 8.310 nan 0.000 0.540 33 V N -0.102 119.817 119.914 0.010 0.000 2.443 33 V HA 0.701 4.821 4.120 -0.000 0.000 0.293 33 V C -0.286 175.859 176.094 0.086 0.000 1.021 33 V CA -1.136 61.238 62.300 0.123 0.000 0.848 33 V CB 0.734 32.618 31.823 0.102 0.000 0.998 33 V HN 0.284 nan 8.190 nan 0.000 0.424 34 Y N 3.292 123.689 120.300 0.162 0.000 2.346 34 Y HA 0.466 5.016 4.550 -0.000 0.000 0.330 34 Y C 1.763 177.769 175.900 0.176 0.000 1.178 34 Y CA -0.526 57.694 58.100 0.201 0.000 1.331 34 Y CB 1.081 39.745 38.460 0.340 0.000 1.253 34 Y HN 0.600 nan 8.280 nan 0.000 0.529 35 R N 1.350 122.002 120.500 0.253 0.000 2.189 35 R HA -0.110 4.230 4.340 -0.000 0.000 0.218 35 R C 1.262 177.661 176.300 0.165 0.000 1.074 35 R CA 0.866 57.064 56.100 0.165 0.000 0.991 35 R CB -0.131 30.237 30.300 0.113 0.000 0.883 35 R HN 0.669 nan 8.270 nan 0.000 0.457 36 F N -0.479 119.494 119.950 0.038 0.000 2.797 36 F HA 0.121 4.648 4.527 -0.000 0.000 0.302 36 F C 0.576 176.141 175.800 -0.392 0.000 1.130 36 F CA 0.529 58.412 58.000 -0.196 0.000 1.387 36 F CB 0.391 39.207 39.000 -0.306 0.000 1.107 36 F HN -0.169 nan 8.300 nan 0.000 0.577 37 F N -0.956 119.045 119.950 0.084 0.000 2.815 37 F HA 0.341 4.868 4.527 -0.000 0.000 0.328 37 F C 1.860 177.655 175.800 -0.009 0.000 0.982 37 F CA 0.459 58.456 58.000 -0.007 0.000 1.154 37 F CB 0.105 39.150 39.000 0.075 0.000 0.980 37 F HN -0.154 nan 8.300 nan 0.000 0.603 38 G N 1.653 110.585 108.800 0.220 0.000 2.143 38 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.249 38 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.249 38 G C 0.058 175.041 174.900 0.138 0.000 0.981 38 G CA 0.469 45.644 45.100 0.125 0.000 0.665 38 G HN 0.271 nan 8.290 nan 0.000 0.528 39 L N -0.593 120.759 121.223 0.215 0.000 2.299 39 L HA 0.822 5.162 4.340 -0.000 0.000 0.268 39 L C 1.285 178.271 176.870 0.193 0.000 1.012 39 L CA -0.800 54.124 54.840 0.141 0.000 0.816 39 L CB 1.677 43.755 42.059 0.031 0.000 1.355 39 L HN 0.515 nan 8.230 nan 0.000 0.457 40 C N -1.372 118.007 119.300 0.130 0.000 2.771 40 C HA 0.536 4.996 4.460 -0.000 0.000 0.333 40 C C 1.392 176.479 174.990 0.163 0.000 1.267 40 C CA -0.895 58.226 59.018 0.172 0.000 1.721 40 C CB 1.471 29.270 27.740 0.098 0.000 2.222 40 C HN 0.945 nan 8.230 nan 0.000 0.485 41 R N 0.796 121.431 120.500 0.224 0.000 2.211 41 R HA -0.051 4.289 4.340 -0.000 0.000 0.240 41 R C 1.028 177.360 176.300 0.053 0.000 1.144 41 R CA 2.247 58.464 56.100 0.194 0.000 0.992 41 R CB -0.787 29.632 30.300 0.198 0.000 0.869 41 R HN 0.843 nan 8.270 nan 0.000 0.462 42 I N -0.605 119.982 120.570 0.028 0.000 2.685 42 I HA -0.087 4.083 4.170 -0.000 0.000 0.251 42 I C 2.044 178.127 176.117 -0.057 0.000 1.102 42 I CA 0.401 61.688 61.300 -0.021 0.000 1.442 42 I CB -0.426 37.567 38.000 -0.012 0.000 1.194 42 I HN 0.167 nan 8.210 nan 0.000 0.448 43 C N 1.240 120.518 119.300 -0.038 0.000 2.388 43 C HA -0.197 4.263 4.460 -0.000 0.000 0.277 43 C C 2.750 177.672 174.990 -0.114 0.000 1.210 43 C CA 0.931 59.913 59.018 -0.059 0.000 1.743 43 C CB -1.190 26.534 27.740 -0.027 0.000 2.047 43 C HN 0.566 nan 8.230 nan 0.000 0.458 44 L N 2.446 123.575 121.223 -0.157 0.000 1.976 44 L HA -0.234 4.106 4.340 -0.000 0.000 0.223 44 L C 2.572 179.299 176.870 -0.238 0.000 1.081 44 L CA 2.678 57.328 54.840 -0.317 0.000 0.784 44 L CB -1.381 40.397 42.059 -0.469 0.000 0.896 44 L HN 0.384 nan 8.230 nan 0.000 0.438 45 R N -0.650 119.745 120.500 -0.174 0.000 2.139 45 R HA -0.198 4.142 4.340 -0.000 0.000 0.243 45 R C 2.138 178.311 176.300 -0.212 0.000 1.145 45 R CA 1.827 57.849 56.100 -0.132 0.000 0.976 45 R CB -0.256 29.969 30.300 -0.126 0.000 0.866 45 R HN 0.715 nan 8.270 nan 0.000 0.449 46 E N 0.400 120.486 120.200 -0.191 0.000 2.017 46 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 46 E C 2.060 178.604 176.600 -0.093 0.000 0.997 46 E CA 1.559 57.853 56.400 -0.175 0.000 0.804 46 E CB -0.167 29.463 29.700 -0.116 0.000 0.757 46 E HN 0.375 nan 8.360 nan 0.000 0.448 47 L N 0.691 121.864 121.223 -0.084 0.000 2.191 47 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 47 L C 2.542 179.401 176.870 -0.019 0.000 1.103 47 L CA 0.581 55.389 54.840 -0.053 0.000 0.769 47 L CB -0.542 41.469 42.059 -0.079 0.000 0.908 47 L HN 0.135 nan 8.230 nan 0.000 0.438 48 A N -0.007 122.806 122.820 -0.012 0.000 1.858 48 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 48 A C 2.025 179.690 177.584 0.134 0.000 1.190 48 A CA 1.784 53.852 52.037 0.052 0.000 0.617 48 A CB -0.754 18.295 19.000 0.081 0.000 0.827 48 A HN 0.391 nan 8.150 nan 0.000 0.443 49 H N 0.168 119.211 119.070 -0.045 0.000 2.421 49 H HA -0.008 4.548 4.556 -0.000 0.000 0.298 49 H C 1.816 177.131 175.328 -0.022 0.000 1.087 49 H CA 1.598 57.629 56.048 -0.028 0.000 1.330 49 H CB -0.123 29.624 29.762 -0.026 0.000 1.388 49 H HN 0.537 nan 8.280 nan 0.000 0.526 50 K N -0.785 119.680 120.400 0.108 0.000 2.366 50 K HA 0.061 4.381 4.320 -0.000 0.000 0.198 50 K C 1.266 177.885 176.600 0.031 0.000 1.044 50 K CA 0.694 57.011 56.287 0.050 0.000 0.973 50 K CB 0.405 32.919 32.500 0.023 0.000 0.767 50 K HN 0.457 nan 8.250 nan 0.000 0.475 51 G N 1.513 110.331 108.800 0.030 0.000 2.176 51 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.253 51 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.253 51 G C 0.617 175.529 174.900 0.020 0.000 0.979 51 G CA 0.243 45.355 45.100 0.021 0.000 0.641 51 G HN 0.379 nan 8.290 nan 0.000 0.530 52 Q N -0.446 119.363 119.800 0.015 0.000 2.557 52 Q HA 0.225 4.565 4.340 -0.000 0.000 0.217 52 Q C 0.664 176.677 176.000 0.023 0.000 0.978 52 Q CA 0.446 56.257 55.803 0.014 0.000 0.950 52 Q CB 0.024 28.764 28.738 0.004 0.000 0.991 52 Q HN 0.586 nan 8.270 nan 0.000 0.533 53 L N 1.789 123.031 121.223 0.031 0.000 2.295 53 L HA 0.356 4.696 4.340 -0.000 0.000 0.281 53 L C -2.292 174.632 176.870 0.091 0.000 1.018 53 L CA -2.215 52.665 54.840 0.067 0.000 0.841 53 L CB 1.291 43.374 42.059 0.040 0.000 1.218 53 L HN -0.220 nan 8.230 nan 0.000 0.424 54 P HA 0.023 nan 4.420 nan 0.000 0.257 54 P C 0.610 177.977 177.300 0.112 0.000 1.189 54 P CA 0.437 63.588 63.100 0.085 0.000 0.780 54 P CB 0.518 32.261 31.700 0.072 0.000 0.772 55 G N 2.493 111.344 108.800 0.085 0.000 2.359 55 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.298 55 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.298 55 G C -0.204 174.765 174.900 0.114 0.000 1.030 55 G CA -0.251 44.900 45.100 0.086 0.000 1.149 55 G HN 0.478 nan 8.290 nan 0.000 0.512 56 V N 0.747 120.722 119.914 0.103 0.000 2.525 56 V HA 0.772 4.892 4.120 -0.000 0.000 0.299 56 V C 0.252 176.380 176.094 0.056 0.000 1.034 56 V CA -0.845 61.521 62.300 0.110 0.000 0.863 56 V CB 1.849 33.752 31.823 0.133 0.000 0.999 56 V HN 0.732 nan 8.190 nan 0.000 0.423 57 R N 2.753 123.280 120.500 0.045 0.000 2.725 57 R HA 0.462 4.802 4.340 -0.000 0.000 0.277 57 R C -0.550 175.762 176.300 0.019 0.000 0.987 57 R CA -0.976 55.137 56.100 0.021 0.000 0.901 57 R CB 1.587 31.900 30.300 0.022 0.000 1.207 57 R HN 0.520 nan 8.270 nan 0.000 0.463 58 K N 2.443 122.839 120.400 -0.008 0.000 2.365 58 K HA -0.062 4.258 4.320 -0.000 0.000 0.268 58 K C -0.110 176.518 176.600 0.046 0.000 1.173 58 K CA 0.594 56.876 56.287 -0.008 0.000 1.204 58 K CB -0.006 32.470 32.500 -0.041 0.000 0.832 58 K HN 0.680 nan 8.250 nan 0.000 0.481 59 A N 2.669 125.542 122.820 0.089 0.000 2.433 59 A HA 0.260 4.580 4.320 -0.000 0.000 0.250 59 A C 0.353 178.056 177.584 0.198 0.000 1.113 59 A CA 0.284 52.433 52.037 0.187 0.000 0.794 59 A CB 0.417 19.592 19.000 0.292 0.000 1.067 59 A HN 0.665 nan 8.150 nan 0.000 0.510 60 S N -1.630 114.298 115.700 0.380 0.000 2.715 60 S HA 0.492 4.962 4.470 -0.000 0.000 0.290 60 S C -1.418 173.503 174.600 0.534 0.000 1.008 60 S CA 0.342 58.704 58.200 0.269 0.000 0.850 60 S CB -0.184 63.092 63.200 0.127 0.000 1.059 60 S HN 2.332 nan 8.310 nan 0.000 0.455 61 W N 0.000 121.298 121.300 -0.004 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 29.459 29.460 -0.002 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535