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 2uuc_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 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.062 52.037 0.042 0.000 0.836 2 A CB 0.000 19.031 19.000 0.051 0.000 0.831 3 R N 2.007 122.529 120.500 0.037 0.000 2.265 3 R HA 0.338 4.678 4.340 -0.000 0.000 0.314 3 R C 1.185 177.507 176.300 0.036 0.000 1.053 3 R CA -0.458 55.661 56.100 0.032 0.000 0.931 3 R CB 1.133 31.451 30.300 0.030 0.000 1.024 3 R HN 0.791 nan 8.270 nan 0.000 0.457 4 K N 2.431 122.848 120.400 0.029 0.000 2.107 4 K HA -0.306 4.014 4.320 -0.000 0.000 0.211 4 K C 1.762 178.380 176.600 0.031 0.000 1.049 4 K CA 2.163 58.467 56.287 0.028 0.000 0.927 4 K CB -0.183 32.329 32.500 0.020 0.000 0.714 4 K HN 0.753 nan 8.250 nan 0.000 0.452 5 A N 0.520 123.358 122.820 0.030 0.000 2.194 5 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 5 A C 1.793 179.404 177.584 0.045 0.000 1.162 5 A CA 1.328 53.384 52.037 0.032 0.000 0.674 5 A CB -0.310 18.707 19.000 0.029 0.000 0.789 5 A HN 0.288 nan 8.150 nan 0.000 0.470 6 L N -1.423 119.835 121.223 0.058 0.000 2.609 6 L HA 0.248 4.588 4.340 -0.000 0.000 0.230 6 L C 1.379 178.307 176.870 0.097 0.000 1.087 6 L CA 0.039 54.934 54.840 0.093 0.000 0.874 6 L CB 0.063 42.188 42.059 0.109 0.000 1.114 6 L HN 0.288 nan 8.230 nan 0.000 0.488 7 I N 0.861 121.469 120.570 0.062 0.000 3.550 7 I HA -0.140 4.030 4.170 -0.000 0.000 0.295 7 I C 1.693 177.816 176.117 0.010 0.000 1.291 7 I CA 0.371 61.697 61.300 0.043 0.000 1.298 7 I CB -0.189 37.832 38.000 0.035 0.000 1.026 7 I HN 0.331 nan 8.210 nan 0.000 0.491 8 E N 1.268 121.476 120.200 0.013 0.000 2.472 8 E HA -0.211 4.139 4.350 -0.000 0.000 0.200 8 E C 1.933 178.506 176.600 -0.045 0.000 1.046 8 E CA 0.392 56.788 56.400 -0.006 0.000 0.871 8 E CB -0.338 29.367 29.700 0.009 0.000 0.806 8 E HN 0.192 nan 8.360 nan 0.000 0.533 9 K N 1.883 122.234 120.400 -0.081 0.000 2.259 9 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 9 K C 1.374 177.851 176.600 -0.203 0.000 1.044 9 K CA 1.559 57.696 56.287 -0.250 0.000 0.931 9 K CB -0.584 31.671 32.500 -0.408 0.000 0.726 9 K HN 0.314 nan 8.250 nan 0.000 0.467 10 A N 1.272 124.023 122.820 -0.115 0.000 2.247 10 A HA -0.054 4.266 4.320 -0.000 0.000 0.205 10 A C 0.665 178.207 177.584 -0.070 0.000 1.261 10 A CA 0.251 52.237 52.037 -0.084 0.000 0.853 10 A CB -0.458 18.511 19.000 -0.051 0.000 0.793 10 A HN 0.205 nan 8.150 nan 0.000 0.487 11 K N 1.121 121.474 120.400 -0.079 0.000 2.095 11 K HA 0.119 4.439 4.320 -0.000 0.000 0.258 11 K C 1.140 177.706 176.600 -0.057 0.000 1.120 11 K CA -0.165 56.088 56.287 -0.056 0.000 1.026 11 K CB -0.129 32.344 32.500 -0.045 0.000 1.256 11 K HN 0.177 nan 8.250 nan 0.000 0.360 12 R N 0.485 120.956 120.500 -0.049 0.000 2.276 12 R HA -0.092 4.248 4.340 -0.000 0.000 0.243 12 R C 0.013 176.287 176.300 -0.044 0.000 1.161 12 R CA 1.281 57.354 56.100 -0.044 0.000 1.007 12 R CB -0.617 29.661 30.300 -0.037 0.000 0.867 12 R HN 0.614 nan 8.270 nan 0.000 0.472 13 T N -1.071 113.455 114.554 -0.046 0.000 3.254 13 T HA 0.299 4.649 4.350 -0.000 0.000 0.385 13 T C -1.739 172.928 174.700 -0.055 0.000 1.528 13 T CA -1.525 60.541 62.100 -0.057 0.000 1.212 13 T CB 1.771 70.605 68.868 -0.058 0.000 1.145 13 T HN 0.029 nan 8.240 nan 0.000 0.631 14 P HA 0.174 nan 4.420 nan 0.000 0.240 14 P C 0.764 178.044 177.300 -0.034 0.000 1.190 14 P CA 0.212 63.307 63.100 -0.008 0.000 0.781 14 P CB 0.406 32.122 31.700 0.026 0.000 0.931 15 K N -2.742 117.552 120.400 -0.177 0.000 2.925 15 K HA -0.128 4.192 4.320 -0.000 0.000 0.386 15 K C -0.700 175.391 176.600 -0.847 0.000 0.550 15 K CA 0.835 56.806 56.287 -0.527 0.000 1.700 15 K CB -1.181 30.974 32.500 -0.576 0.000 0.970 15 K HN 0.127 nan 8.250 nan 0.000 0.445 16 F N 0.692 120.648 119.950 0.010 0.000 2.574 16 F HA 0.334 4.861 4.527 -0.000 0.000 0.313 16 F C 0.824 176.632 175.800 0.013 0.000 1.130 16 F CA -0.954 57.053 58.000 0.011 0.000 0.936 16 F CB 1.543 40.552 39.000 0.015 0.000 1.219 16 F HN -0.237 nan 8.300 nan 0.000 0.445 17 K N 1.120 121.619 120.400 0.165 0.000 2.442 17 K HA -0.093 4.227 4.320 -0.000 0.000 0.199 17 K C 1.479 178.144 176.600 0.109 0.000 1.044 17 K CA 1.382 57.729 56.287 0.100 0.000 0.941 17 K CB 0.063 32.602 32.500 0.065 0.000 0.759 17 K HN 0.655 nan 8.250 nan 0.000 0.472 18 V N -1.408 118.591 119.914 0.141 0.000 2.244 18 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 18 V C 1.952 178.120 176.094 0.124 0.000 1.042 18 V CA 1.211 63.572 62.300 0.103 0.000 1.006 18 V CB -0.861 30.999 31.823 0.062 0.000 0.641 18 V HN 0.227 nan 8.190 nan 0.000 0.446 19 R N 1.830 122.426 120.500 0.160 0.000 2.244 19 R HA -0.047 4.293 4.340 -0.000 0.000 0.252 19 R C 1.281 177.706 176.300 0.208 0.000 1.177 19 R CA 1.111 57.323 56.100 0.186 0.000 1.004 19 R CB -0.869 29.558 30.300 0.211 0.000 0.873 19 R HN 0.640 nan 8.270 nan 0.000 0.469 20 A N 1.646 124.542 122.820 0.126 0.000 2.524 20 A HA 0.149 4.469 4.320 -0.000 0.000 0.250 20 A C -0.337 177.315 177.584 0.114 0.000 1.078 20 A CA 0.122 52.185 52.037 0.044 0.000 0.761 20 A CB -0.296 18.714 19.000 0.017 0.000 1.012 20 A HN 0.366 nan 8.150 nan 0.000 0.500 21 Y N 0.097 120.415 120.300 0.031 0.000 2.524 21 Y HA 0.703 5.253 4.550 -0.000 0.000 0.347 21 Y C 0.099 176.017 175.900 0.029 0.000 1.005 21 Y CA -0.856 57.261 58.100 0.028 0.000 1.025 21 Y CB 0.834 39.310 38.460 0.027 0.000 1.275 21 Y HN 0.503 nan 8.280 nan 0.000 0.460 22 T N 3.169 117.853 114.554 0.218 0.000 2.913 22 T HA 0.450 4.800 4.350 -0.000 0.000 0.297 22 T C -0.617 174.233 174.700 0.251 0.000 1.029 22 T CA -0.301 61.886 62.100 0.144 0.000 1.104 22 T CB 0.324 69.263 68.868 0.118 0.000 0.964 22 T HN 0.859 nan 8.240 nan 0.000 0.532 23 R N 2.262 122.858 120.500 0.160 0.000 2.707 23 R HA 0.449 4.789 4.340 -0.000 0.000 0.272 23 R C -0.877 175.494 176.300 0.118 0.000 1.011 23 R CA -0.834 55.376 56.100 0.182 0.000 0.893 23 R CB 1.141 31.558 30.300 0.195 0.000 1.233 23 R HN 0.792 nan 8.270 nan 0.000 0.464 24 C N 2.605 121.973 119.300 0.112 0.000 2.634 24 C HA 0.048 4.508 4.460 -0.000 0.000 0.417 24 C C 1.931 176.964 174.990 0.071 0.000 1.334 24 C CA 0.088 59.161 59.018 0.092 0.000 1.829 24 C CB 0.219 28.006 27.740 0.078 0.000 2.665 24 C HN 0.659 nan 8.230 nan 0.000 0.614 25 V N 5.385 125.339 119.914 0.067 0.000 3.052 25 V HA 0.074 4.194 4.120 -0.000 0.000 0.254 25 V C 2.218 178.337 176.094 0.041 0.000 1.100 25 V CA 1.968 64.297 62.300 0.049 0.000 1.112 25 V CB -0.604 31.250 31.823 0.050 0.000 0.738 25 V HN 0.965 nan 8.190 nan 0.000 0.469 26 R N -0.398 120.127 120.500 0.042 0.000 2.237 26 R HA 0.069 4.409 4.340 -0.000 0.000 0.195 26 R C 1.712 178.029 176.300 0.028 0.000 0.956 26 R CA 1.537 57.656 56.100 0.031 0.000 1.029 26 R CB 0.016 30.331 30.300 0.025 0.000 0.972 26 R HN 0.683 nan 8.270 nan 0.000 0.493 27 C N -3.316 116.005 119.300 0.035 0.000 3.911 27 C HA 0.620 5.080 4.460 -0.000 0.000 0.318 27 C C 1.393 176.407 174.990 0.041 0.000 1.643 27 C CA 0.031 59.069 59.018 0.033 0.000 1.845 27 C CB 0.500 28.257 27.740 0.029 0.000 2.981 27 C HN 0.539 nan 8.230 nan 0.000 0.656 28 G N 1.568 110.398 108.800 0.051 0.000 2.199 28 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.254 28 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.254 28 G C 0.175 175.123 174.900 0.079 0.000 0.982 28 G CA 0.380 45.518 45.100 0.064 0.000 0.632 28 G HN 0.821 nan 8.290 nan 0.000 0.529 29 R N 1.369 121.910 120.500 0.069 0.000 2.549 29 R HA 0.410 4.750 4.340 -0.000 0.000 0.336 29 R C 1.681 178.036 176.300 0.091 0.000 0.891 29 R CA 1.327 57.469 56.100 0.070 0.000 1.102 29 R CB -0.027 30.311 30.300 0.063 0.000 0.899 29 R HN 0.743 nan 8.270 nan 0.000 0.407 30 A N 5.648 128.516 122.820 0.081 0.000 1.929 30 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 30 A C 0.713 178.330 177.584 0.055 0.000 1.176 30 A CA 0.929 53.016 52.037 0.083 0.000 0.628 30 A CB -0.024 18.977 19.000 0.002 0.000 0.816 30 A HN 0.639 nan 8.150 nan 0.000 0.444 31 R N -0.752 119.772 120.500 0.041 0.000 2.486 31 R HA 0.390 4.730 4.340 -0.000 0.000 0.286 31 R C 0.078 176.421 176.300 0.072 0.000 0.999 31 R CA 0.326 56.450 56.100 0.039 0.000 0.993 31 R CB 0.915 31.229 30.300 0.022 0.000 1.084 31 R HN 0.313 nan 8.270 nan 0.000 0.487 32 S N 0.427 116.172 115.700 0.076 0.000 3.706 32 S HA -0.123 4.347 4.470 -0.000 0.000 0.363 32 S C -0.407 174.315 174.600 0.204 0.000 0.999 32 S CA 0.373 58.645 58.200 0.120 0.000 1.143 32 S CB -0.964 62.312 63.200 0.126 0.000 0.902 32 S HN 0.455 nan 8.310 nan 0.000 0.476 33 V N 1.456 121.476 119.914 0.177 0.000 2.347 33 V HA 0.644 4.764 4.120 -0.000 0.000 0.280 33 V C 0.182 176.442 176.094 0.276 0.000 1.021 33 V CA -1.129 61.316 62.300 0.242 0.000 0.847 33 V CB 0.403 32.331 31.823 0.175 0.000 0.990 33 V HN 0.319 nan 8.190 nan 0.000 0.444 34 Y N 3.838 124.222 120.300 0.141 0.000 2.511 34 Y HA 0.326 4.876 4.550 -0.000 0.000 0.332 34 Y C 1.751 177.772 175.900 0.202 0.000 1.177 34 Y CA -0.261 57.956 58.100 0.194 0.000 1.422 34 Y CB 0.666 39.305 38.460 0.298 0.000 1.271 34 Y HN 0.640 nan 8.280 nan 0.000 0.550 35 R N 1.791 122.436 120.500 0.242 0.000 2.061 35 R HA -0.199 4.141 4.340 -0.000 0.000 0.230 35 R C 1.905 178.314 176.300 0.182 0.000 1.140 35 R CA 1.651 57.851 56.100 0.168 0.000 0.940 35 R CB -0.545 29.813 30.300 0.097 0.000 0.839 35 R HN 0.717 nan 8.270 nan 0.000 0.429 36 F N 0.337 120.311 119.950 0.040 0.000 2.271 36 F HA -0.232 4.295 4.527 -0.000 0.000 0.302 36 F C 1.075 176.701 175.800 -0.290 0.000 1.063 36 F CA 1.552 59.456 58.000 -0.159 0.000 1.362 36 F CB 0.090 38.929 39.000 -0.268 0.000 1.060 36 F HN -0.039 nan 8.300 nan 0.000 0.521 37 F N -1.557 118.569 119.950 0.294 0.000 2.784 37 F HA 0.323 4.850 4.527 0.000 0.000 0.323 37 F C 1.852 177.710 175.800 0.097 0.000 1.085 37 F CA 0.414 58.521 58.000 0.177 0.000 1.196 37 F CB 0.078 39.195 39.000 0.194 0.000 1.053 37 F HN -0.111 nan 8.300 nan 0.000 0.578 38 G N 1.741 110.709 108.800 0.281 0.000 2.175 38 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.265 38 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.265 38 G C 0.128 175.135 174.900 0.179 0.000 0.979 38 G CA 0.359 45.566 45.100 0.179 0.000 0.663 38 G HN 0.283 nan 8.290 nan 0.000 0.533 39 L N 0.189 121.550 121.223 0.230 0.000 2.344 39 L HA 0.587 4.927 4.340 -0.000 0.000 0.272 39 L C 1.613 178.563 176.870 0.133 0.000 1.035 39 L CA -0.927 53.992 54.840 0.131 0.000 0.807 39 L CB 1.518 43.602 42.059 0.041 0.000 1.237 39 L HN 0.463 nan 8.230 nan 0.000 0.442 40 C N 0.742 120.091 119.300 0.082 0.000 2.520 40 C HA 0.314 4.774 4.460 -0.000 0.000 0.376 40 C C 1.917 176.920 174.990 0.021 0.000 1.268 40 C CA -0.767 58.310 59.018 0.099 0.000 2.414 40 C CB 0.787 28.572 27.740 0.075 0.000 2.521 40 C HN 1.041 nan 8.230 nan 0.000 0.618 41 R N 1.494 122.034 120.500 0.066 0.000 2.226 41 R HA -0.131 4.209 4.340 -0.000 0.000 0.246 41 R C 1.333 177.589 176.300 -0.074 0.000 1.161 41 R CA 2.361 58.441 56.100 -0.033 0.000 0.997 41 R CB -0.612 29.751 30.300 0.104 0.000 0.870 41 R HN 0.852 nan 8.270 nan 0.000 0.465 42 I N 0.136 120.690 120.570 -0.028 0.000 2.296 42 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 42 I C 2.242 178.330 176.117 -0.048 0.000 1.087 42 I CA 0.740 62.025 61.300 -0.025 0.000 1.393 42 I CB -0.400 37.601 38.000 0.001 0.000 1.093 42 I HN 0.253 nan 8.210 nan 0.000 0.421 43 C N 0.825 120.096 119.300 -0.047 0.000 2.413 43 C HA -0.162 4.298 4.460 -0.000 0.000 0.276 43 C C 2.755 177.669 174.990 -0.128 0.000 1.236 43 C CA 0.403 59.387 59.018 -0.057 0.000 1.735 43 C CB -1.094 26.627 27.740 -0.032 0.000 2.031 43 C HN 0.530 nan 8.230 nan 0.000 0.474 44 L N 2.047 123.145 121.223 -0.210 0.000 2.013 44 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 44 L C 2.651 179.322 176.870 -0.332 0.000 1.073 44 L CA 2.146 56.751 54.840 -0.392 0.000 0.753 44 L CB -1.044 40.681 42.059 -0.557 0.000 0.890 44 L HN 0.329 nan 8.230 nan 0.000 0.432 45 R N -0.492 119.871 120.500 -0.228 0.000 2.080 45 R HA -0.193 4.146 4.340 -0.000 0.000 0.236 45 R C 2.146 178.409 176.300 -0.061 0.000 1.137 45 R CA 2.069 58.072 56.100 -0.163 0.000 0.943 45 R CB -0.301 29.977 30.300 -0.037 0.000 0.846 45 R HN 0.641 nan 8.270 nan 0.000 0.431 46 E N 0.614 120.823 120.200 0.014 0.000 2.012 46 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 46 E C 2.224 178.844 176.600 0.034 0.000 1.007 46 E CA 1.657 58.105 56.400 0.079 0.000 0.816 46 E CB -0.323 29.395 29.700 0.028 0.000 0.762 46 E HN 0.357 nan 8.360 nan 0.000 0.451 47 L N 0.896 122.093 121.223 -0.043 0.000 2.042 47 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 47 L C 2.724 179.548 176.870 -0.077 0.000 1.076 47 L CA 1.040 55.851 54.840 -0.050 0.000 0.749 47 L CB -0.756 41.263 42.059 -0.068 0.000 0.893 47 L HN 0.164 nan 8.230 nan 0.000 0.432 48 A N -0.696 122.016 122.820 -0.180 0.000 1.948 48 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 48 A C 2.114 179.590 177.584 -0.181 0.000 1.177 48 A CA 1.681 53.581 52.037 -0.228 0.000 0.636 48 A CB -0.778 18.000 19.000 -0.370 0.000 0.815 48 A HN 0.446 nan 8.150 nan 0.000 0.449 49 H N -0.022 119.016 119.070 -0.054 0.000 2.389 49 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 49 H C 1.824 177.139 175.328 -0.022 0.000 1.081 49 H CA 1.579 57.606 56.048 -0.034 0.000 1.345 49 H CB -0.127 29.614 29.762 -0.035 0.000 1.393 49 H HN 0.557 nan 8.280 nan 0.000 0.520 50 K N -0.269 120.188 120.400 0.095 0.000 2.211 50 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 50 K C 1.309 177.929 176.600 0.033 0.000 1.050 50 K CA 0.834 57.152 56.287 0.052 0.000 0.945 50 K CB 0.312 32.832 32.500 0.033 0.000 0.732 50 K HN 0.434 nan 8.250 nan 0.000 0.451 51 G N 1.406 110.218 108.800 0.020 0.000 2.159 51 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.227 51 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.227 51 G C 0.551 175.463 174.900 0.020 0.000 0.986 51 G CA 0.159 45.269 45.100 0.018 0.000 0.651 51 G HN 0.365 nan 8.290 nan 0.000 0.523 52 Q N -0.565 119.244 119.800 0.016 0.000 2.482 52 Q HA 0.290 4.630 4.340 -0.000 0.000 0.209 52 Q C 0.762 176.786 176.000 0.040 0.000 0.961 52 Q CA 0.391 56.209 55.803 0.024 0.000 0.945 52 Q CB 0.185 28.934 28.738 0.018 0.000 1.012 52 Q HN 0.543 nan 8.270 nan 0.000 0.515 53 L N 2.298 123.544 121.223 0.038 0.000 2.295 53 L HA 0.373 4.713 4.340 -0.000 0.000 0.281 53 L C -2.309 174.631 176.870 0.117 0.000 1.018 53 L CA -2.161 52.737 54.840 0.096 0.000 0.841 53 L CB 1.083 43.164 42.059 0.037 0.000 1.218 53 L HN -0.181 nan 8.230 nan 0.000 0.424 54 P HA -0.009 nan 4.420 nan 0.000 0.261 54 P C 1.004 178.375 177.300 0.119 0.000 1.173 54 P CA 0.806 63.971 63.100 0.108 0.000 0.760 54 P CB 0.767 32.529 31.700 0.104 0.000 0.783 55 G N 1.874 110.721 108.800 0.078 0.000 2.530 55 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.247 55 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.247 55 G C 0.403 175.340 174.900 0.063 0.000 1.067 55 G CA 0.367 45.506 45.100 0.065 0.000 0.650 55 G HN 0.584 nan 8.290 nan 0.000 0.531 56 V N 1.938 121.909 119.914 0.095 0.000 2.720 56 V HA 0.393 4.513 4.120 -0.000 0.000 0.307 56 V C 0.886 176.990 176.094 0.016 0.000 1.071 56 V CA 1.415 63.759 62.300 0.073 0.000 1.199 56 V CB 1.125 33.002 31.823 0.089 0.000 0.900 56 V HN 0.777 nan 8.190 nan 0.000 0.494 57 R N 3.362 123.861 120.500 -0.000 0.000 2.766 57 R HA 0.367 4.707 4.340 -0.000 0.000 0.270 57 R C -1.122 175.174 176.300 -0.007 0.000 1.035 57 R CA -1.058 55.039 56.100 -0.005 0.000 0.911 57 R CB 1.431 31.739 30.300 0.014 0.000 1.243 57 R HN 0.530 nan 8.270 nan 0.000 0.460 58 K N 1.410 121.815 120.400 0.007 0.000 2.315 58 K HA 0.219 4.539 4.320 -0.000 0.000 0.291 58 K C -0.573 176.069 176.600 0.071 0.000 1.074 58 K CA -0.014 56.289 56.287 0.027 0.000 0.936 58 K CB 1.185 33.706 32.500 0.035 0.000 1.049 58 K HN 0.551 nan 8.250 nan 0.000 0.471 59 A N 2.464 125.351 122.820 0.112 0.000 2.409 59 A HA 0.260 4.580 4.320 -0.000 0.000 0.262 59 A C 0.107 177.882 177.584 0.318 0.000 1.113 59 A CA -0.155 52.011 52.037 0.215 0.000 0.790 59 A CB 0.498 19.647 19.000 0.249 0.000 1.046 59 A HN 0.536 nan 8.150 nan 0.000 0.496 60 S N 2.744 118.665 115.700 0.368 0.000 2.668 60 S HA 0.681 5.151 4.470 -0.000 0.000 0.277 60 S C -0.986 173.860 174.600 0.410 0.000 1.170 60 S CA -0.497 57.871 58.200 0.279 0.000 0.994 60 S CB 0.235 63.495 63.200 0.099 0.000 1.051 60 S HN 1.279 nan 8.310 nan 0.000 0.484 61 W N 0.000 121.300 121.300 0.001 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.346 57.345 0.001 0.000 1.226 61 W CB 0.000 29.460 29.460 0.000 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535