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 2wpd_1_I DATA FIRST_RESID 1 DATA SEQUENCE SAWRKAGISY AAYLNVAAQA IRSSLKTELQ TASVLNRSQT DAFYTQYKNG DATA SEQUENCE TAASEPTPI 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.703 174.600 0.171 0.000 1.055 1 S CA 0.000 58.270 58.200 0.117 0.000 1.107 1 S CB 0.000 63.272 63.200 0.120 0.000 0.593 2 A N 1.664 124.550 122.820 0.111 0.000 2.520 2 A HA 0.489 4.809 4.320 -0.000 0.000 0.245 2 A C 1.127 178.780 177.584 0.115 0.000 1.072 2 A CA 0.625 52.704 52.037 0.069 0.000 0.761 2 A CB -0.398 18.577 19.000 -0.042 0.000 1.004 2 A HN 1.286 nan 8.150 nan 0.000 0.499 3 W N 2.407 123.689 121.300 -0.030 0.000 2.699 3 W HA 0.161 4.821 4.660 -0.000 0.000 0.265 3 W C 1.161 177.659 176.519 -0.035 0.000 1.210 3 W CA 0.285 57.622 57.345 -0.014 0.000 1.414 3 W CB -0.265 29.150 29.460 -0.075 0.000 1.043 3 W HN 0.710 nan 8.180 nan 0.000 0.599 4 R N 1.674 121.543 120.500 -1.052 0.000 2.310 4 R HA 0.047 4.387 4.340 -0.000 0.000 0.202 4 R C 2.263 178.301 176.300 -0.436 0.000 0.933 4 R CA 1.167 56.735 56.100 -0.886 0.000 1.054 4 R CB 0.153 29.613 30.300 -1.399 0.000 0.985 4 R HN 0.198 nan 8.270 nan 0.000 0.489 5 K N -0.156 120.056 120.400 -0.312 0.000 2.107 5 K HA 0.236 4.556 4.320 -0.000 0.000 0.211 5 K C 1.307 177.850 176.600 -0.095 0.000 1.024 5 K CA 0.916 57.099 56.287 -0.174 0.000 0.953 5 K CB -0.427 31.992 32.500 -0.134 0.000 0.831 5 K HN 0.205 nan 8.250 nan 0.000 0.454 6 A N 0.200 122.990 122.820 -0.051 0.000 2.606 6 A HA 0.571 4.891 4.320 -0.000 0.000 0.290 6 A C 1.450 179.048 177.584 0.024 0.000 1.174 6 A CA 0.718 52.748 52.037 -0.012 0.000 0.958 6 A CB -0.061 18.937 19.000 -0.003 0.000 1.194 6 A HN 0.627 nan 8.150 nan 0.000 0.526 7 G N -0.020 108.806 108.800 0.043 0.000 2.756 7 G HA2 0.575 4.534 3.960 -0.000 0.000 0.203 7 G HA3 0.575 4.534 3.960 -0.000 0.000 0.203 7 G C 0.426 175.396 174.900 0.115 0.000 2.015 7 G CA 0.962 46.131 45.100 0.115 0.000 0.835 7 G HN 1.269 nan 8.290 nan 0.000 0.648 8 I N -1.067 119.613 120.570 0.183 0.000 3.229 8 I HA 0.707 4.876 4.170 -0.000 0.000 0.313 8 I C 0.589 176.851 176.117 0.241 0.000 1.317 8 I CA -0.375 61.022 61.300 0.161 0.000 0.940 8 I CB 0.998 39.081 38.000 0.137 0.000 1.315 8 I HN 1.069 nan 8.210 nan 0.000 0.484 9 S N 0.116 115.928 115.700 0.187 0.000 2.580 9 S HA 0.159 4.629 4.470 -0.000 0.000 0.261 9 S C 0.927 175.768 174.600 0.401 0.000 1.366 9 S CA 1.163 59.508 58.200 0.242 0.000 0.996 9 S CB -0.046 63.244 63.200 0.151 0.000 0.902 9 S HN 1.913 nan 8.310 nan 0.000 0.566 10 Y N 1.588 122.091 120.300 0.338 0.000 2.333 10 Y HA 0.011 4.561 4.550 -0.000 0.000 0.290 10 Y C 2.430 178.429 175.900 0.166 0.000 1.144 10 Y CA 1.213 59.504 58.100 0.318 0.000 1.228 10 Y CB -1.073 37.557 38.460 0.283 0.000 0.985 10 Y HN 0.822 nan 8.280 nan 0.000 0.542 11 A N -0.014 122.861 122.820 0.091 0.000 1.969 11 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 11 A C 2.374 179.922 177.584 -0.060 0.000 1.169 11 A CA 1.668 53.685 52.037 -0.033 0.000 0.635 11 A CB -1.193 17.823 19.000 0.026 0.000 0.810 11 A HN 0.519 nan 8.150 nan 0.000 0.445 12 A N -2.082 120.749 122.820 0.019 0.000 2.021 12 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 12 A C 2.008 179.593 177.584 0.002 0.000 1.163 12 A CA 1.166 53.211 52.037 0.012 0.000 0.676 12 A CB -0.633 18.401 19.000 0.057 0.000 0.818 12 A HN 0.626 nan 8.150 nan 0.000 0.453 13 Y N 0.716 120.948 120.300 -0.113 0.000 2.224 13 Y HA -0.105 4.445 4.550 -0.000 0.000 0.289 13 Y C 1.696 177.408 175.900 -0.312 0.000 1.146 13 Y CA 1.779 59.751 58.100 -0.212 0.000 1.182 13 Y CB -0.125 38.107 38.460 -0.379 0.000 0.983 13 Y HN 0.220 nan 8.280 nan 0.000 0.524 14 L N -0.357 120.620 121.223 -0.410 0.000 2.375 14 L HA -0.034 4.306 4.340 -0.000 0.000 0.215 14 L C 2.047 178.744 176.870 -0.288 0.000 1.108 14 L CA 0.841 55.420 54.840 -0.435 0.000 0.830 14 L CB -0.488 41.304 42.059 -0.445 0.000 0.959 14 L HN 0.204 nan 8.230 nan 0.000 0.457 15 N N 0.642 119.214 118.700 -0.213 0.000 2.106 15 N HA -0.157 4.582 4.740 -0.000 0.000 0.188 15 N C 1.720 177.145 175.510 -0.142 0.000 1.029 15 N CA 1.395 54.358 53.050 -0.144 0.000 0.848 15 N CB -0.097 38.332 38.487 -0.097 0.000 1.007 15 N HN -0.003 nan 8.380 nan 0.000 0.423 16 V N 0.546 120.368 119.914 -0.154 0.000 2.568 16 V HA -0.162 3.958 4.120 -0.000 0.000 0.253 16 V C 2.250 178.248 176.094 -0.161 0.000 1.072 16 V CA 1.794 64.013 62.300 -0.136 0.000 1.084 16 V CB -1.163 30.585 31.823 -0.125 0.000 0.676 16 V HN 0.500 nan 8.190 nan 0.000 0.469 17 A N -0.375 122.310 122.820 -0.225 0.000 2.021 17 A HA 0.222 4.542 4.320 -0.000 0.000 0.216 17 A C 2.358 179.850 177.584 -0.153 0.000 1.163 17 A CA 1.314 53.224 52.037 -0.211 0.000 0.676 17 A CB -0.398 18.426 19.000 -0.293 0.000 0.818 17 A HN 0.513 nan 8.150 nan 0.000 0.453 18 A N -0.288 122.446 122.820 -0.145 0.000 1.897 18 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 18 A C 2.102 179.636 177.584 -0.083 0.000 1.181 18 A CA 1.519 53.492 52.037 -0.107 0.000 0.620 18 A CB -0.429 18.509 19.000 -0.103 0.000 0.821 18 A HN 0.610 nan 8.150 nan 0.000 0.443 19 Q N -0.680 119.072 119.800 -0.081 0.000 2.137 19 Q HA 0.052 4.392 4.340 -0.000 0.000 0.198 19 Q C 2.398 178.362 176.000 -0.059 0.000 0.960 19 Q CA 1.019 56.785 55.803 -0.062 0.000 0.847 19 Q CB -0.327 28.377 28.738 -0.056 0.000 0.915 19 Q HN 0.643 nan 8.270 nan 0.000 0.448 20 A N 1.189 123.967 122.820 -0.071 0.000 1.902 20 A HA -0.186 4.133 4.320 -0.000 0.000 0.217 20 A C 2.441 179.990 177.584 -0.058 0.000 1.181 20 A CA 1.854 53.852 52.037 -0.064 0.000 0.623 20 A CB -1.266 17.688 19.000 -0.077 0.000 0.818 20 A HN 0.370 nan 8.150 nan 0.000 0.443 21 I N -0.746 119.784 120.570 -0.067 0.000 2.163 21 I HA 0.034 4.204 4.170 -0.000 0.000 0.240 21 I C 2.876 178.965 176.117 -0.046 0.000 1.081 21 I CA 2.620 63.886 61.300 -0.057 0.000 1.353 21 I CB -2.138 35.823 38.000 -0.065 0.000 1.054 21 I HN 0.628 nan 8.210 nan 0.000 0.407 22 R N 0.874 121.347 120.500 -0.046 0.000 2.249 22 R HA 0.107 4.446 4.340 -0.000 0.000 0.230 22 R C 2.158 178.439 176.300 -0.031 0.000 1.121 22 R CA 2.134 58.212 56.100 -0.037 0.000 0.997 22 R CB -1.935 28.343 30.300 -0.037 0.000 0.867 22 R HN 1.385 nan 8.270 nan 0.000 0.465 23 S N -1.139 114.541 115.700 -0.033 0.000 2.554 23 S HA 0.548 5.018 4.470 -0.000 0.000 0.226 23 S C 1.767 176.351 174.600 -0.026 0.000 0.980 23 S CA 0.667 58.850 58.200 -0.028 0.000 0.939 23 S CB 0.110 63.293 63.200 -0.028 0.000 0.832 23 S HN 0.749 nan 8.310 nan 0.000 0.486 24 S N -0.174 115.508 115.700 -0.029 0.000 2.554 24 S HA 0.716 5.186 4.470 -0.000 0.000 0.226 24 S C 0.816 175.403 174.600 -0.023 0.000 0.980 24 S CA 0.400 58.584 58.200 -0.026 0.000 0.939 24 S CB -0.689 62.492 63.200 -0.031 0.000 0.832 24 S HN 0.910 nan 8.310 nan 0.000 0.486 25 L N -0.058 121.152 121.223 -0.021 0.000 2.687 25 L HA 1.004 5.343 4.340 -0.000 0.000 0.252 25 L C 0.789 177.650 176.870 -0.015 0.000 1.115 25 L CA -0.674 54.155 54.840 -0.018 0.000 0.893 25 L CB -0.965 41.083 42.059 -0.019 0.000 1.670 25 L HN 0.481 nan 8.230 nan 0.000 0.531 26 K N -0.624 119.768 120.400 -0.013 0.000 2.295 26 K HA 0.437 4.757 4.320 -0.000 0.000 0.270 26 K C 1.122 177.716 176.600 -0.011 0.000 1.011 26 K CA 0.417 56.697 56.287 -0.011 0.000 0.953 26 K CB 0.261 32.756 32.500 -0.010 0.000 0.956 26 K HN 1.182 nan 8.250 nan 0.000 0.477 27 T N -0.623 113.926 114.554 -0.009 0.000 3.067 27 T HA -0.075 4.275 4.350 -0.000 0.000 0.261 27 T C 1.590 176.285 174.700 -0.007 0.000 1.110 27 T CA 1.672 63.767 62.100 -0.008 0.000 1.113 27 T CB -0.043 68.821 68.868 -0.007 0.000 0.917 27 T HN 0.764 nan 8.240 nan 0.000 0.499 28 E N 0.061 120.257 120.200 -0.007 0.000 2.122 28 E HA 0.084 4.434 4.350 -0.000 0.000 0.190 28 E C 1.195 177.790 176.600 -0.007 0.000 0.977 28 E CA 0.470 56.867 56.400 -0.006 0.000 0.820 28 E CB 0.027 29.724 29.700 -0.006 0.000 0.770 28 E HN 0.482 nan 8.360 nan 0.000 0.462 29 L N 1.613 122.831 121.223 -0.008 0.000 2.737 29 L HA 0.185 4.525 4.340 -0.000 0.000 0.236 29 L C 0.593 177.458 176.870 -0.010 0.000 1.219 29 L CA -0.020 54.815 54.840 -0.009 0.000 1.021 29 L CB 0.146 42.199 42.059 -0.009 0.000 1.291 29 L HN 0.099 nan 8.230 nan 0.000 0.470 30 Q N 1.261 121.056 119.800 -0.009 0.000 2.636 30 Q HA 0.147 4.487 4.340 -0.000 0.000 0.233 30 Q C 0.191 176.186 176.000 -0.009 0.000 1.143 30 Q CA -0.234 55.563 55.803 -0.010 0.000 0.969 30 Q CB 0.974 29.705 28.738 -0.011 0.000 1.185 30 Q HN 0.170 nan 8.270 nan 0.000 0.546 31 T N 0.758 115.307 114.554 -0.009 0.000 2.791 31 T HA 0.088 4.438 4.350 -0.000 0.000 0.323 31 T C 1.272 175.968 174.700 -0.007 0.000 1.082 31 T CA 0.706 62.802 62.100 -0.007 0.000 1.084 31 T CB 0.772 69.635 68.868 -0.007 0.000 0.992 31 T HN 0.685 nan 8.240 nan 0.000 0.547 32 A N 2.518 125.335 122.820 -0.005 0.000 2.121 32 A HA 0.036 4.355 4.320 -0.000 0.000 0.218 32 A C 2.673 180.254 177.584 -0.005 0.000 1.154 32 A CA 1.878 53.913 52.037 -0.004 0.000 0.679 32 A CB -1.055 17.943 19.000 -0.002 0.000 0.795 32 A HN 0.859 nan 8.150 nan 0.000 0.458 33 S N -0.582 115.115 115.700 -0.006 0.000 2.400 33 S HA -0.123 4.347 4.470 -0.000 0.000 0.232 33 S C 1.761 176.355 174.600 -0.009 0.000 1.025 33 S CA 1.758 59.954 58.200 -0.007 0.000 0.993 33 S CB -0.312 62.884 63.200 -0.007 0.000 0.808 33 S HN 0.343 nan 8.310 nan 0.000 0.478 34 V N 1.611 121.519 119.914 -0.011 0.000 2.649 34 V HA 0.033 4.153 4.120 -0.000 0.000 0.248 34 V C 2.871 178.957 176.094 -0.013 0.000 1.054 34 V CA 1.380 63.672 62.300 -0.014 0.000 1.073 34 V CB -1.015 30.798 31.823 -0.016 0.000 0.699 34 V HN 0.620 nan 8.190 nan 0.000 0.463 35 L N 0.168 121.385 121.223 -0.010 0.000 1.956 35 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 35 L C 2.230 179.095 176.870 -0.007 0.000 1.073 35 L CA 2.990 57.825 54.840 -0.008 0.000 0.762 35 L CB -1.941 40.114 42.059 -0.005 0.000 0.889 35 L HN 0.484 nan 8.230 nan 0.000 0.433 36 N N -1.002 117.695 118.700 -0.005 0.000 2.520 36 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 36 N C 1.912 177.419 175.510 -0.005 0.000 1.068 36 N CA 1.149 54.197 53.050 -0.002 0.000 0.911 36 N CB -0.384 38.103 38.487 0.001 0.000 0.961 36 N HN 0.684 nan 8.380 nan 0.000 0.446 37 R N 0.283 120.777 120.500 -0.010 0.000 2.235 37 R HA 0.068 4.408 4.340 -0.000 0.000 0.213 37 R C 1.427 177.716 176.300 -0.018 0.000 1.059 37 R CA 0.758 56.850 56.100 -0.014 0.000 0.997 37 R CB 0.084 30.374 30.300 -0.017 0.000 0.884 37 R HN -0.055 nan 8.270 nan 0.000 0.462 38 S N -0.808 114.881 115.700 -0.018 0.000 2.559 38 S HA 0.188 4.658 4.470 -0.000 0.000 0.226 38 S C -0.081 174.508 174.600 -0.018 0.000 1.000 38 S CA 0.049 58.236 58.200 -0.022 0.000 0.948 38 S CB 0.602 63.788 63.200 -0.024 0.000 0.870 38 S HN 0.452 nan 8.310 nan 0.000 0.497 39 Q N 0.139 119.933 119.800 -0.011 0.000 2.282 39 Q HA 0.738 5.078 4.340 -0.000 0.000 0.260 39 Q C -0.289 175.711 176.000 -0.001 0.000 0.964 39 Q CA -0.137 55.663 55.803 -0.004 0.000 0.880 39 Q CB 1.025 29.765 28.738 0.003 0.000 1.286 39 Q HN 0.580 nan 8.270 nan 0.000 0.445 40 T N 0.500 115.054 114.554 -0.001 0.000 2.982 40 T HA 0.576 4.926 4.350 -0.000 0.000 0.321 40 T C -1.032 173.677 174.700 0.015 0.000 1.229 40 T CA -0.504 61.598 62.100 0.004 0.000 1.044 40 T CB 1.274 70.133 68.868 -0.016 0.000 1.184 40 T HN 0.474 nan 8.240 nan 0.000 0.477 41 D N 1.891 122.325 120.400 0.057 0.000 2.963 41 D HA 0.483 5.122 4.640 -0.000 0.000 0.361 41 D C -0.122 176.310 176.300 0.220 0.000 1.317 41 D CA -0.063 54.021 54.000 0.140 0.000 0.832 41 D CB 1.047 41.950 40.800 0.170 0.000 1.135 41 D HN 0.820 nan 8.370 nan 0.000 0.476 42 A N 0.629 123.507 122.820 0.098 0.000 2.304 42 A HA 0.688 5.008 4.320 -0.000 0.000 0.323 42 A C -0.843 176.807 177.584 0.110 0.000 1.195 42 A CA -0.397 51.743 52.037 0.171 0.000 0.826 42 A CB 0.873 19.930 19.000 0.094 0.000 1.184 42 A HN 0.048 nan 8.150 nan 0.000 0.496 43 F N 1.402 121.417 119.950 0.108 0.000 2.508 43 F HA 0.563 5.090 4.527 0.000 0.000 0.325 43 F C -0.014 175.896 175.800 0.183 0.000 1.090 43 F CA -0.592 57.490 58.000 0.137 0.000 0.945 43 F CB 1.589 40.616 39.000 0.045 0.000 1.156 43 F HN 0.631 nan 8.300 nan 0.000 0.463 44 Y N -1.001 119.404 120.300 0.176 0.000 2.457 44 Y HA 0.865 5.415 4.550 -0.000 0.000 0.333 44 Y C -0.746 175.243 175.900 0.148 0.000 1.119 44 Y CA -1.693 56.490 58.100 0.137 0.000 1.143 44 Y CB 1.188 39.696 38.460 0.080 0.000 1.230 44 Y HN 0.486 nan 8.280 nan 0.000 0.469 45 T N 3.522 118.173 114.554 0.161 0.000 3.011 45 T HA 0.196 4.546 4.350 -0.000 0.000 0.303 45 T C -1.264 173.561 174.700 0.209 0.000 0.997 45 T CA -0.792 61.340 62.100 0.054 0.000 1.007 45 T CB 1.381 70.285 68.868 0.060 0.000 1.017 45 T HN 0.794 nan 8.240 nan 0.000 0.443 46 Q N 2.660 122.512 119.800 0.087 0.000 2.286 46 Q HA 0.414 4.754 4.340 -0.000 0.000 0.257 46 Q C -1.330 174.710 176.000 0.068 0.000 0.941 46 Q CA -0.321 55.577 55.803 0.158 0.000 0.912 46 Q CB 0.560 29.362 28.738 0.106 0.000 1.192 46 Q HN 0.596 nan 8.270 nan 0.000 0.410 47 Y N 1.487 121.806 120.300 0.032 0.000 2.528 47 Y HA 0.530 5.080 4.550 -0.000 0.000 0.335 47 Y C 0.772 176.684 175.900 0.020 0.000 1.093 47 Y CA -0.305 57.807 58.100 0.021 0.000 1.134 47 Y CB 1.285 39.758 38.460 0.021 0.000 1.253 47 Y HN 0.670 nan 8.280 nan 0.000 0.478 48 K N -0.563 119.926 120.400 0.149 0.000 2.632 48 K HA 0.558 4.877 4.320 -0.000 0.000 0.267 48 K C 0.763 177.419 176.600 0.094 0.000 1.028 48 K CA 0.013 56.354 56.287 0.090 0.000 1.045 48 K CB -0.959 31.567 32.500 0.044 0.000 1.400 48 K HN 0.813 nan 8.250 nan 0.000 0.522 49 N N -0.512 118.225 118.700 0.060 0.000 2.463 49 N HA 0.148 4.888 4.740 -0.000 0.000 0.181 49 N C 1.301 176.840 175.510 0.047 0.000 1.078 49 N CA 0.936 54.016 53.050 0.049 0.000 0.902 49 N CB 0.349 38.856 38.487 0.034 0.000 0.970 49 N HN 0.966 nan 8.380 nan 0.000 0.451 50 G N -1.657 107.173 108.800 0.050 0.000 4.644 50 G HA2 0.518 4.477 3.960 -0.000 0.000 0.307 50 G HA3 0.518 4.477 3.960 -0.000 0.000 0.307 50 G C 0.990 175.926 174.900 0.060 0.000 1.331 50 G CA 0.882 46.008 45.100 0.044 0.000 1.059 50 G HN 1.100 nan 8.290 nan 0.000 0.590 51 T N -1.462 113.149 114.554 0.095 0.000 8.413 51 T HA -0.072 4.278 4.350 -0.000 0.000 0.334 51 T C 1.343 176.131 174.700 0.146 0.000 1.928 51 T CA 1.778 63.966 62.100 0.147 0.000 2.815 51 T CB -1.804 67.124 68.868 0.100 0.000 2.611 51 T HN 1.821 nan 8.240 nan 0.000 1.239 52 A N -0.045 122.818 122.820 0.072 0.000 2.409 52 A HA 0.861 5.181 4.320 -0.000 0.000 0.246 52 A C 0.867 178.372 177.584 -0.131 0.000 1.099 52 A CA 0.789 52.817 52.037 -0.014 0.000 0.789 52 A CB 0.215 19.207 19.000 -0.013 0.000 1.053 52 A HN 2.357 nan 8.150 nan 0.000 0.503 53 A N -1.147 121.524 122.820 -0.248 0.000 2.609 53 A HA 0.832 5.152 4.320 -0.000 0.000 0.291 53 A C -0.006 177.417 177.584 -0.269 0.000 1.096 53 A CA 0.179 51.931 52.037 -0.475 0.000 0.684 53 A CB 0.527 19.015 19.000 -0.854 0.000 1.282 53 A HN 2.168 nan 8.150 nan 0.000 0.412 54 S N -0.309 115.241 115.700 -0.249 0.000 2.713 54 S HA 0.742 5.211 4.470 -0.000 0.000 0.283 54 S C 0.390 174.895 174.600 -0.158 0.000 1.161 54 S CA 0.233 58.343 58.200 -0.150 0.000 0.999 54 S CB 0.311 63.453 63.200 -0.097 0.000 1.039 54 S HN 1.920 nan 8.310 nan 0.000 0.548 55 E N 0.437 120.568 120.200 -0.115 0.000 2.493 55 E HA 0.490 4.840 4.350 -0.000 0.000 0.255 55 E C -1.100 175.419 176.600 -0.135 0.000 0.999 55 E CA -0.805 55.531 56.400 -0.106 0.000 0.934 55 E CB -1.549 28.109 29.700 -0.070 0.000 0.940 55 E HN 1.030 nan 8.360 nan 0.000 0.473 56 P HA 0.615 nan 4.420 nan 0.000 0.266 56 P C 0.217 177.468 177.300 -0.082 0.000 1.195 56 P CA 1.259 64.288 63.100 -0.118 0.000 0.768 56 P CB 0.586 32.241 31.700 -0.075 0.000 0.838 57 T N 0.882 115.340 114.554 -0.160 0.000 2.883 57 T HA 0.856 5.206 4.350 -0.000 0.000 0.301 57 T C -2.678 172.045 174.700 0.038 0.000 1.158 57 T CA -0.692 61.363 62.100 -0.075 0.000 1.007 57 T CB 1.233 69.954 68.868 -0.246 0.000 1.186 57 T HN 0.522 nan 8.240 nan 0.000 0.499 58 P HA 0.793 nan 4.420 nan 0.000 0.284 58 P C 0.618 177.900 177.300 -0.029 0.000 1.253 58 P CA 0.560 63.348 63.100 -0.520 0.000 0.800 58 P CB -0.147 31.259 31.700 -0.491 0.000 0.961 59 I N 0.000 120.502 120.570 -0.113 0.000 0.000 59 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 59 I CA 0.000 61.249 61.300 -0.085 0.000 0.000 59 I CB 0.000 37.938 38.000 -0.103 0.000 0.000 59 I HN 0.000 nan 8.210 nan 0.000 0.000