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 1rpo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKQEKTALN MARFIRSQTL TLLEKLNELA DAADEQADIC ESLHDHADEL DATA SEQUENCE YRSCLARFGD D 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 T N -1.004 113.489 114.554 -0.101 0.000 2.788 2 T HA 0.395 4.740 4.350 -0.010 0.000 0.287 2 T C 0.837 175.480 174.700 -0.094 0.000 1.007 2 T CA -0.432 61.611 62.100 -0.094 0.000 1.005 2 T CB 0.825 69.624 68.868 -0.115 0.000 1.012 2 T HN 0.719 nan 8.240 nan 0.000 0.530 3 K N 0.564 120.922 120.400 -0.069 0.000 2.057 3 K HA -0.077 4.237 4.320 -0.010 0.000 0.207 3 K C 2.472 179.030 176.600 -0.070 0.000 1.049 3 K CA 1.513 57.767 56.287 -0.054 0.000 0.931 3 K CB -0.521 31.956 32.500 -0.038 0.000 0.714 3 K HN 0.715 nan 8.250 nan 0.000 0.440 4 Q N 0.398 120.142 119.800 -0.094 0.000 2.119 4 Q HA -0.119 4.215 4.340 -0.010 0.000 0.201 4 Q C 1.941 177.843 176.000 -0.163 0.000 0.972 4 Q CA 1.240 56.981 55.803 -0.104 0.000 0.847 4 Q CB 0.006 28.682 28.738 -0.103 0.000 0.903 4 Q HN 0.404 nan 8.270 nan 0.000 0.433 5 E N 0.375 120.405 120.200 -0.284 0.000 2.106 5 E HA -0.181 4.163 4.350 -0.010 0.000 0.192 5 E C 1.846 178.334 176.600 -0.186 0.000 0.984 5 E CA 0.706 56.793 56.400 -0.522 0.000 0.806 5 E CB 0.104 29.276 29.700 -0.879 0.000 0.750 5 E HN -0.023 nan 8.360 nan 0.000 0.458 6 K N 0.689 121.038 120.400 -0.085 0.000 2.057 6 K HA -0.083 4.231 4.320 -0.010 0.000 0.207 6 K C 1.996 178.618 176.600 0.037 0.000 1.049 6 K CA 1.539 57.833 56.287 0.012 0.000 0.931 6 K CB -0.704 31.796 32.500 0.000 0.000 0.714 6 K HN 0.004 nan 8.250 nan 0.000 0.440 7 T N 0.458 115.015 114.554 0.006 0.000 2.684 7 T HA -0.132 4.212 4.350 -0.010 0.000 0.267 7 T C 1.796 176.530 174.700 0.057 0.000 1.036 7 T CA 1.654 63.765 62.100 0.018 0.000 1.148 7 T CB -0.465 68.400 68.868 -0.005 0.000 0.863 7 T HN 0.360 nan 8.240 nan 0.000 0.436 8 A N 1.028 123.889 122.820 0.069 0.000 1.930 8 A HA 0.028 4.342 4.320 -0.010 0.000 0.217 8 A C 2.234 179.946 177.584 0.213 0.000 1.175 8 A CA 1.164 53.283 52.037 0.137 0.000 0.627 8 A CB -0.727 18.372 19.000 0.166 0.000 0.815 8 A HN 0.405 nan 8.150 nan 0.000 0.443 9 L N 0.235 121.610 121.223 0.253 0.000 2.056 9 L HA -0.118 4.216 4.340 -0.010 0.000 0.207 9 L C 1.784 178.809 176.870 0.259 0.000 1.078 9 L CA 2.089 57.104 54.840 0.292 0.000 0.749 9 L CB -0.710 41.527 42.059 0.297 0.000 0.901 9 L HN 0.295 nan 8.230 nan 0.000 0.433 10 N N -0.689 118.117 118.700 0.178 0.000 2.142 10 N HA -0.145 4.589 4.740 -0.010 0.000 0.186 10 N C 1.843 177.440 175.510 0.144 0.000 1.023 10 N CA 1.797 54.931 53.050 0.138 0.000 0.852 10 N CB -0.270 38.262 38.487 0.075 0.000 0.998 10 N HN 0.402 nan 8.380 nan 0.000 0.424 11 M N 0.261 119.944 119.600 0.138 0.000 2.117 11 M HA -0.084 4.390 4.480 -0.010 0.000 0.262 11 M C 2.140 178.555 176.300 0.193 0.000 1.065 11 M CA 1.408 56.805 55.300 0.162 0.000 1.114 11 M CB -0.255 32.419 32.600 0.124 0.000 1.361 11 M HN 0.139 nan 8.290 nan 0.000 0.408 12 A N 0.126 123.059 122.820 0.188 0.000 1.933 12 A HA -0.195 4.119 4.320 -0.010 0.000 0.218 12 A C 2.155 179.804 177.584 0.108 0.000 1.175 12 A CA 1.762 53.909 52.037 0.184 0.000 0.628 12 A CB -0.732 18.428 19.000 0.266 0.000 0.814 12 A HN 0.462 nan 8.150 nan 0.000 0.444 13 R N -1.780 118.755 120.500 0.058 0.000 2.081 13 R HA -0.154 4.180 4.340 -0.010 0.000 0.235 13 R C 1.959 178.205 176.300 -0.091 0.000 1.131 13 R CA 1.823 57.752 56.100 -0.285 0.000 0.960 13 R CB -0.432 29.756 30.300 -0.187 0.000 0.856 13 R HN 0.496 nan 8.270 nan 0.000 0.436 14 F N 1.177 121.079 119.950 -0.080 0.000 2.102 14 F HA -0.182 4.339 4.527 -0.010 0.000 0.298 14 F C 1.903 177.682 175.800 -0.036 0.000 1.105 14 F CA 1.181 59.152 58.000 -0.048 0.000 1.239 14 F CB -0.201 38.788 39.000 -0.017 0.000 0.991 14 F HN -0.029 nan 8.300 nan 0.000 0.474 15 I N 0.684 121.215 120.570 -0.065 0.000 2.286 15 I HA -0.258 3.906 4.170 -0.010 0.000 0.248 15 I C 2.574 178.609 176.117 -0.137 0.000 1.115 15 I CA 1.356 62.571 61.300 -0.142 0.000 1.392 15 I CB -1.439 36.557 38.000 -0.006 0.000 1.065 15 I HN 0.222 nan 8.210 nan 0.000 0.418 16 R N 0.258 120.698 120.500 -0.100 0.000 2.081 16 R HA -0.161 4.173 4.340 -0.010 0.000 0.235 16 R C 2.552 178.837 176.300 -0.027 0.000 1.131 16 R CA 1.851 57.919 56.100 -0.054 0.000 0.960 16 R CB -0.147 30.076 30.300 -0.129 0.000 0.856 16 R HN 0.239 nan 8.270 nan 0.000 0.436 17 S N -0.132 115.487 115.700 -0.136 0.000 2.368 17 S HA -0.109 4.355 4.470 -0.010 0.000 0.224 17 S C 1.873 176.352 174.600 -0.202 0.000 1.029 17 S CA 0.925 59.039 58.200 -0.142 0.000 0.988 17 S CB -0.012 63.105 63.200 -0.139 0.000 0.838 17 S HN 0.383 nan 8.310 nan 0.000 0.462 18 Q N 0.544 120.139 119.800 -0.342 0.000 2.119 18 Q HA -0.072 4.262 4.340 -0.010 0.000 0.201 18 Q C 2.486 178.379 176.000 -0.178 0.000 0.972 18 Q CA 1.872 57.477 55.803 -0.329 0.000 0.847 18 Q CB -1.057 27.378 28.738 -0.505 0.000 0.903 18 Q HN 0.882 nan 8.270 nan 0.000 0.433 19 T N -1.028 113.461 114.554 -0.107 0.000 2.904 19 T HA -0.088 4.256 4.350 -0.010 0.000 0.267 19 T C 1.890 176.535 174.700 -0.091 0.000 1.059 19 T CA 0.658 62.739 62.100 -0.031 0.000 1.137 19 T CB -0.242 68.674 68.868 0.080 0.000 0.879 19 T HN 0.069 nan 8.240 nan 0.000 0.467 20 L N 2.671 123.789 121.223 -0.175 0.000 2.056 20 L HA 0.005 4.339 4.340 -0.010 0.000 0.207 20 L C 2.808 179.550 176.870 -0.214 0.000 1.078 20 L CA 2.358 56.965 54.840 -0.389 0.000 0.749 20 L CB -1.225 40.612 42.059 -0.369 0.000 0.901 20 L HN 0.572 nan 8.230 nan 0.000 0.433 21 T N -2.643 111.820 114.554 -0.151 0.000 2.746 21 T HA -0.231 4.113 4.350 -0.010 0.000 0.267 21 T C 1.888 176.532 174.700 -0.094 0.000 1.039 21 T CA 1.484 63.517 62.100 -0.111 0.000 1.142 21 T CB -0.857 67.954 68.868 -0.095 0.000 0.866 21 T HN 0.247 nan 8.240 nan 0.000 0.444 22 L N 0.690 121.858 121.223 -0.092 0.000 2.056 22 L HA 0.236 4.570 4.340 -0.010 0.000 0.207 22 L C 2.298 179.130 176.870 -0.064 0.000 1.078 22 L CA 1.300 56.099 54.840 -0.067 0.000 0.749 22 L CB -1.158 40.867 42.059 -0.056 0.000 0.901 22 L HN 0.293 nan 8.230 nan 0.000 0.433 23 L N -0.180 120.992 121.223 -0.086 0.000 2.042 23 L HA -0.219 4.115 4.340 -0.010 0.000 0.210 23 L C 2.352 179.178 176.870 -0.074 0.000 1.076 23 L CA 1.854 56.646 54.840 -0.080 0.000 0.749 23 L CB -0.743 41.239 42.059 -0.127 0.000 0.893 23 L HN 0.418 nan 8.230 nan 0.000 0.432 24 E N -0.635 119.512 120.200 -0.088 0.000 2.077 24 E HA -0.230 4.114 4.350 -0.010 0.000 0.193 24 E C 2.138 178.710 176.600 -0.047 0.000 0.989 24 E CA 1.347 57.706 56.400 -0.067 0.000 0.800 24 E CB -0.103 29.554 29.700 -0.071 0.000 0.746 24 E HN 0.517 nan 8.360 nan 0.000 0.452 25 K N 0.534 120.906 120.400 -0.046 0.000 2.057 25 K HA -0.108 4.206 4.320 -0.010 0.000 0.207 25 K C 2.225 178.809 176.600 -0.027 0.000 1.049 25 K CA 0.926 57.194 56.287 -0.033 0.000 0.931 25 K CB -0.126 32.355 32.500 -0.032 0.000 0.714 25 K HN 0.133 nan 8.250 nan 0.000 0.440 26 L N 1.172 122.378 121.223 -0.029 0.000 2.141 26 L HA -0.153 4.181 4.340 -0.010 0.000 0.209 26 L C 1.931 178.790 176.870 -0.020 0.000 1.094 26 L CA 0.734 55.561 54.840 -0.021 0.000 0.763 26 L CB -0.397 41.650 42.059 -0.019 0.000 0.908 26 L HN 0.188 nan 8.230 nan 0.000 0.437 27 N N 0.207 118.893 118.700 -0.025 0.000 2.216 27 N HA -0.152 4.582 4.740 -0.010 0.000 0.183 27 N C 1.686 177.185 175.510 -0.018 0.000 1.017 27 N CA 1.019 54.056 53.050 -0.021 0.000 0.861 27 N CB -0.032 38.440 38.487 -0.026 0.000 0.986 27 N HN 0.390 nan 8.380 nan 0.000 0.428 28 E N 0.400 120.588 120.200 -0.020 0.000 2.204 28 E HA -0.047 4.298 4.350 -0.010 0.000 0.195 28 E C 1.382 177.974 176.600 -0.013 0.000 0.990 28 E CA 0.464 56.854 56.400 -0.017 0.000 0.821 28 E CB -0.019 29.670 29.700 -0.018 0.000 0.750 28 E HN 0.334 nan 8.360 nan 0.000 0.477 29 L N -0.038 121.177 121.223 -0.013 0.000 2.599 29 L HA 0.080 4.414 4.340 -0.010 0.000 0.230 29 L C 1.310 178.175 176.870 -0.008 0.000 1.141 29 L CA 0.033 54.867 54.840 -0.010 0.000 0.877 29 L CB -0.627 41.426 42.059 -0.010 0.000 1.009 29 L HN 0.102 nan 8.230 nan 0.000 0.447 30 A N 1.303 124.117 122.820 -0.009 0.000 5.391 30 A HA -0.426 3.888 4.320 -0.010 0.000 0.315 30 A C 1.271 178.852 177.584 -0.006 0.000 1.874 30 A CA 1.932 53.965 52.037 -0.007 0.000 0.714 30 A CB -1.610 17.386 19.000 -0.007 0.000 1.335 30 A HN 0.427 nan 8.150 nan 0.000 0.382 31 D N 0.114 120.511 120.400 -0.005 0.000 2.221 31 D HA 0.207 4.842 4.640 -0.010 0.000 0.204 31 D C 1.938 178.236 176.300 -0.003 0.000 0.982 31 D CA 1.990 55.988 54.000 -0.003 0.000 0.857 31 D CB -0.398 40.401 40.800 -0.003 0.000 0.934 31 D HN 0.985 nan 8.370 nan 0.000 0.475 32 A N 0.039 122.856 122.820 -0.004 0.000 2.121 32 A HA 0.283 4.597 4.320 -0.010 0.000 0.218 32 A C 1.768 179.350 177.584 -0.004 0.000 1.154 32 A CA 1.360 53.394 52.037 -0.004 0.000 0.679 32 A CB 0.016 19.014 19.000 -0.004 0.000 0.795 32 A HN 0.213 nan 8.150 nan 0.000 0.458 33 A N 0.026 122.843 122.820 -0.005 0.000 2.568 33 A HA 0.369 4.684 4.320 -0.010 0.000 0.287 33 A C 0.973 178.554 177.584 -0.004 0.000 0.967 33 A CA 0.632 52.666 52.037 -0.005 0.000 1.004 33 A CB 0.034 19.030 19.000 -0.007 0.000 1.233 33 A HN 0.410 nan 8.150 nan 0.000 0.513 34 D N 0.697 121.095 120.400 -0.003 0.000 2.104 34 D HA -0.290 4.344 4.640 -0.010 0.000 0.194 34 D C 1.337 177.637 176.300 -0.000 0.000 0.994 34 D CA 1.786 55.785 54.000 -0.002 0.000 0.830 34 D CB -0.453 40.346 40.800 -0.002 0.000 0.959 34 D HN 0.591 nan 8.370 nan 0.000 0.452 35 E N -0.053 120.147 120.200 0.001 0.000 2.077 35 E HA -0.244 4.100 4.350 -0.010 0.000 0.193 35 E C 2.075 178.677 176.600 0.003 0.000 0.989 35 E CA 1.040 57.441 56.400 0.003 0.000 0.800 35 E CB 0.082 29.783 29.700 0.003 0.000 0.746 35 E HN 0.166 nan 8.360 nan 0.000 0.452 36 Q N 0.134 119.935 119.800 0.002 0.000 2.119 36 Q HA -0.052 4.282 4.340 -0.010 0.000 0.201 36 Q C 1.946 177.946 176.000 0.001 0.000 0.972 36 Q CA 1.613 57.417 55.803 0.001 0.000 0.847 36 Q CB -0.336 28.401 28.738 -0.001 0.000 0.903 36 Q HN 0.367 nan 8.270 nan 0.000 0.433 37 A N 0.828 123.647 122.820 -0.002 0.000 1.933 37 A HA -0.204 4.111 4.320 -0.010 0.000 0.218 37 A C 1.562 179.148 177.584 0.003 0.000 1.175 37 A CA 1.713 53.748 52.037 -0.003 0.000 0.628 37 A CB -0.451 18.545 19.000 -0.007 0.000 0.814 37 A HN 0.238 nan 8.150 nan 0.000 0.444 38 D N 0.041 120.445 120.400 0.006 0.000 2.117 38 D HA -0.086 4.548 4.640 -0.010 0.000 0.198 38 D C 1.865 178.175 176.300 0.017 0.000 0.982 38 D CA 1.091 55.097 54.000 0.011 0.000 0.828 38 D CB -0.293 40.512 40.800 0.008 0.000 0.967 38 D HN 0.526 nan 8.370 nan 0.000 0.464 39 I N 0.296 120.876 120.570 0.017 0.000 2.252 39 I HA -0.248 3.916 4.170 -0.010 0.000 0.245 39 I C 2.675 178.811 176.117 0.032 0.000 1.102 39 I CA 0.594 61.908 61.300 0.023 0.000 1.385 39 I CB -0.174 37.837 38.000 0.018 0.000 1.064 39 I HN 0.096 nan 8.210 nan 0.000 0.414 40 C N 0.909 120.223 119.300 0.024 0.000 2.432 40 C HA -0.145 4.310 4.460 -0.010 0.000 0.280 40 C C 2.779 177.801 174.990 0.055 0.000 1.353 40 C CA 1.225 60.261 59.018 0.030 0.000 1.766 40 C CB -0.836 26.909 27.740 0.008 0.000 1.924 40 C HN 0.497 nan 8.230 nan 0.000 0.509 41 E N 0.811 121.039 120.200 0.047 0.000 2.051 41 E HA -0.140 4.204 4.350 -0.010 0.000 0.192 41 E C 2.310 178.964 176.600 0.091 0.000 0.991 41 E CA 2.081 58.521 56.400 0.066 0.000 0.799 41 E CB -0.278 29.446 29.700 0.040 0.000 0.748 41 E HN 0.589 nan 8.360 nan 0.000 0.449 42 S N -0.232 115.507 115.700 0.066 0.000 2.383 42 S HA -0.096 4.369 4.470 -0.010 0.000 0.227 42 S C 1.707 176.368 174.600 0.102 0.000 1.026 42 S CA 0.873 59.111 58.200 0.064 0.000 0.981 42 S CB -0.355 62.875 63.200 0.051 0.000 0.818 42 S HN 0.291 nan 8.310 nan 0.000 0.472 43 L N 1.368 122.652 121.223 0.103 0.000 2.046 43 L HA -0.126 4.208 4.340 -0.010 0.000 0.208 43 L C 2.138 179.078 176.870 0.117 0.000 1.077 43 L CA 2.093 56.996 54.840 0.104 0.000 0.747 43 L CB -0.759 41.336 42.059 0.060 0.000 0.896 43 L HN 0.364 nan 8.230 nan 0.000 0.432 44 H N -0.655 118.431 119.070 0.028 0.000 2.353 44 H HA -0.141 4.410 4.556 -0.010 0.000 0.300 44 H C 1.789 177.142 175.328 0.041 0.000 1.090 44 H CA 2.087 58.144 56.048 0.015 0.000 1.327 44 H CB -0.156 29.603 29.762 -0.004 0.000 1.383 44 H HN 0.401 nan 8.280 nan 0.000 0.508 45 D N -0.989 119.380 120.400 -0.051 0.000 2.178 45 D HA -0.161 4.473 4.640 -0.010 0.000 0.201 45 D C 1.981 178.255 176.300 -0.043 0.000 0.980 45 D CA 1.375 55.315 54.000 -0.101 0.000 0.842 45 D CB -0.469 40.318 40.800 -0.020 0.000 0.948 45 D HN 0.643 nan 8.370 nan 0.000 0.472 46 H N -0.094 118.933 119.070 -0.072 0.000 2.395 46 H HA 0.049 4.599 4.556 -0.010 0.000 0.299 46 H C 1.995 177.292 175.328 -0.052 0.000 1.070 46 H CA 1.032 57.052 56.048 -0.046 0.000 1.356 46 H CB 0.350 30.099 29.762 -0.020 0.000 1.401 46 H HN 0.091 nan 8.280 nan 0.000 0.524 47 A N 0.340 123.193 122.820 0.056 0.000 1.930 47 A HA -0.190 4.124 4.320 -0.010 0.000 0.217 47 A C 2.032 179.611 177.584 -0.009 0.000 1.175 47 A CA 1.826 53.861 52.037 -0.003 0.000 0.627 47 A CB -0.456 18.527 19.000 -0.029 0.000 0.815 47 A HN 0.574 nan 8.150 nan 0.000 0.443 48 D N -0.367 119.964 120.400 -0.115 0.000 2.117 48 D HA -0.145 4.489 4.640 -0.010 0.000 0.198 48 D C 1.876 178.194 176.300 0.030 0.000 0.982 48 D CA 1.621 55.583 54.000 -0.063 0.000 0.828 48 D CB -0.165 40.511 40.800 -0.206 0.000 0.967 48 D HN 0.616 nan 8.370 nan 0.000 0.464 49 E N -0.462 119.743 120.200 0.008 0.000 2.077 49 E HA -0.169 4.175 4.350 -0.010 0.000 0.193 49 E C 2.070 178.686 176.600 0.026 0.000 0.989 49 E CA 0.658 57.064 56.400 0.009 0.000 0.800 49 E CB -0.166 29.535 29.700 0.002 0.000 0.746 49 E HN 0.261 nan 8.360 nan 0.000 0.452 50 L N 0.500 121.765 121.223 0.070 0.000 2.017 50 L HA -0.212 4.122 4.340 -0.010 0.000 0.208 50 L C 2.317 179.215 176.870 0.047 0.000 1.073 50 L CA 1.742 56.614 54.840 0.054 0.000 0.745 50 L CB -0.706 41.395 42.059 0.069 0.000 0.894 50 L HN 0.137 nan 8.230 nan 0.000 0.432 51 Y N 0.549 120.831 120.300 -0.031 0.000 2.145 51 Y HA -0.239 4.305 4.550 -0.011 0.000 0.286 51 Y C 2.663 178.533 175.900 -0.050 0.000 1.145 51 Y CA 1.991 60.075 58.100 -0.028 0.000 1.148 51 Y CB -0.303 38.149 38.460 -0.013 0.000 0.981 51 Y HN 0.164 nan 8.280 nan 0.000 0.507 52 R N -0.749 119.638 120.500 -0.188 0.000 2.092 52 R HA -0.138 4.196 4.340 -0.010 0.000 0.231 52 R C 2.721 178.867 176.300 -0.255 0.000 1.119 52 R CA 1.282 57.214 56.100 -0.281 0.000 0.970 52 R CB -0.576 29.657 30.300 -0.113 0.000 0.864 52 R HN 0.297 nan 8.270 nan 0.000 0.440 53 S N 0.104 115.690 115.700 -0.190 0.000 2.368 53 S HA -0.156 4.308 4.470 -0.010 0.000 0.224 53 S C 2.059 176.456 174.600 -0.338 0.000 1.029 53 S CA 1.176 59.254 58.200 -0.203 0.000 0.988 53 S CB -0.216 62.902 63.200 -0.137 0.000 0.838 53 S HN 0.472 nan 8.310 nan 0.000 0.462 54 C N 0.934 120.003 119.300 -0.386 0.000 2.429 54 C HA 0.039 4.493 4.460 -0.010 0.000 0.277 54 C C 2.484 177.136 174.990 -0.563 0.000 1.262 54 C CA 0.762 59.396 59.018 -0.640 0.000 1.733 54 C CB -1.465 26.091 27.740 -0.307 0.000 2.010 54 C HN 0.640 nan 8.230 nan 0.000 0.483 55 L N 1.649 122.617 121.223 -0.426 0.000 2.056 55 L HA -0.011 4.323 4.340 -0.010 0.000 0.207 55 L C 2.562 179.298 176.870 -0.223 0.000 1.078 55 L CA 2.278 56.924 54.840 -0.323 0.000 0.749 55 L CB -0.846 40.926 42.059 -0.479 0.000 0.901 55 L HN 0.265 nan 8.230 nan 0.000 0.433 56 A N -0.601 122.074 122.820 -0.242 0.000 1.898 56 A HA -0.212 4.102 4.320 -0.010 0.000 0.216 56 A C 2.498 179.996 177.584 -0.145 0.000 1.181 56 A CA 1.665 53.605 52.037 -0.162 0.000 0.620 56 A CB -0.539 18.371 19.000 -0.149 0.000 0.819 56 A HN 0.472 nan 8.150 nan 0.000 0.442 57 R N -1.756 118.596 120.500 -0.247 0.000 2.073 57 R HA -0.024 4.310 4.340 -0.010 0.000 0.229 57 R C 1.291 177.609 176.300 0.030 0.000 1.120 57 R CA 1.660 57.648 56.100 -0.185 0.000 0.967 57 R CB -0.243 29.831 30.300 -0.377 0.000 0.862 57 R HN 0.445 nan 8.270 nan 0.000 0.436 58 F N -0.529 119.401 119.950 -0.033 0.000 2.656 58 F HA 0.404 4.932 4.527 0.002 0.000 0.291 58 F C 1.484 177.271 175.800 -0.022 0.000 1.122 58 F CA -0.056 57.930 58.000 -0.022 0.000 1.427 58 F CB -0.880 38.111 39.000 -0.016 0.000 1.125 58 F HN 0.048 nan 8.300 nan 0.000 0.583 59 G N -0.857 108.012 108.800 0.116 0.000 2.510 59 G HA2 0.215 4.170 3.960 -0.010 0.000 0.280 59 G HA3 0.215 4.170 3.960 -0.010 0.000 0.280 59 G C -0.783 174.139 174.900 0.037 0.000 1.386 59 G CA -0.270 44.867 45.100 0.061 0.000 1.047 59 G HN 0.083 nan 8.290 nan 0.000 0.527 60 D N -0.861 119.553 120.400 0.022 0.000 3.060 60 D HA -0.063 4.571 4.640 -0.010 0.000 0.209 60 D C -0.267 176.045 176.300 0.019 0.000 1.232 60 D CA 1.673 55.682 54.000 0.016 0.000 0.841 60 D CB -0.797 40.006 40.800 0.006 0.000 0.863 60 D HN 0.527 nan 8.370 nan 0.000 0.389 61 D N 0.000 120.413 120.400 0.022 0.000 6.856 61 D HA 0.000 4.634 4.640 -0.010 0.000 0.175 61 D CA 0.000 54.013 54.000 0.021 0.000 0.868 61 D CB 0.000 40.815 40.800 0.025 0.000 0.688 61 D HN 0.000 nan 8.370 nan 0.000 0.683