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 3b5n_1_I DATA FIRST_RESID 29 DATA SEQUENCE TAELQAEIDD TVGIMRDNIN KVAERGERLT SIEDKADNLA VSAQGFKRGA DATA SEQUENCE NRVRKAMW 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.700 174.700 -0.000 0.000 1.109 29 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 29 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 30 A N 1.486 124.306 122.820 -0.000 0.000 1.898 30 A HA -0.017 4.296 4.320 -0.013 0.000 0.216 30 A C 1.907 179.491 177.584 -0.000 0.000 1.181 30 A CA 2.093 54.130 52.037 -0.000 0.000 0.620 30 A CB -0.456 18.544 19.000 -0.000 0.000 0.819 30 A HN 0.491 nan 8.150 nan 0.000 0.442 31 E N -0.461 119.739 120.200 -0.000 0.000 2.106 31 E HA -0.131 4.212 4.350 -0.013 0.000 0.192 31 E C 1.830 178.430 176.600 -0.000 0.000 0.984 31 E CA 1.001 57.401 56.400 -0.000 0.000 0.806 31 E CB -0.304 29.396 29.700 -0.000 0.000 0.750 31 E HN 0.490 nan 8.360 nan 0.000 0.458 32 L N 0.731 121.954 121.223 -0.000 0.000 2.056 32 L HA -0.156 4.176 4.340 -0.013 0.000 0.207 32 L C 2.237 179.107 176.870 -0.000 0.000 1.078 32 L CA 1.757 56.597 54.840 -0.000 0.000 0.749 32 L CB -0.633 41.426 42.059 -0.000 0.000 0.901 32 L HN 0.044 nan 8.230 nan 0.000 0.433 33 Q N 0.010 119.809 119.800 -0.000 0.000 2.096 33 Q HA -0.169 4.163 4.340 -0.013 0.000 0.204 33 Q C 2.153 178.153 176.000 -0.000 0.000 0.982 33 Q CA 2.330 58.132 55.803 -0.000 0.000 0.850 33 Q CB -0.549 28.189 28.738 -0.000 0.000 0.901 33 Q HN 0.574 nan 8.270 nan 0.000 0.422 34 A N 0.374 123.194 122.820 -0.000 0.000 1.883 34 A HA -0.255 4.057 4.320 -0.013 0.000 0.217 34 A C 2.087 179.671 177.584 -0.000 0.000 1.186 34 A CA 1.809 53.846 52.037 -0.000 0.000 0.624 34 A CB -0.856 18.144 19.000 -0.000 0.000 0.822 34 A HN 0.636 nan 8.150 nan 0.000 0.444 35 E N -0.335 119.865 120.200 -0.000 0.000 2.077 35 E HA -0.161 4.181 4.350 -0.013 0.000 0.193 35 E C 1.888 178.488 176.600 -0.000 0.000 0.989 35 E CA 1.230 57.630 56.400 -0.000 0.000 0.800 35 E CB -0.214 29.486 29.700 -0.000 0.000 0.746 35 E HN 0.677 nan 8.360 nan 0.000 0.452 36 I N 1.392 121.962 120.570 -0.000 0.000 2.226 36 I HA -0.259 3.903 4.170 -0.013 0.000 0.245 36 I C 1.888 178.005 176.117 -0.000 0.000 1.100 36 I CA 1.085 62.385 61.300 -0.000 0.000 1.374 36 I CB -0.228 37.772 38.000 -0.000 0.000 1.057 36 I HN 0.085 nan 8.210 nan 0.000 0.413 37 D N 0.783 121.182 120.400 -0.000 0.000 2.144 37 D HA -0.169 4.463 4.640 -0.013 0.000 0.199 37 D C 1.778 178.078 176.300 -0.000 0.000 0.984 37 D CA 1.158 55.158 54.000 -0.000 0.000 0.834 37 D CB -0.341 40.459 40.800 -0.000 0.000 0.955 37 D HN 0.285 nan 8.370 nan 0.000 0.465 38 D N -0.164 120.236 120.400 -0.000 0.000 2.117 38 D HA -0.086 4.547 4.640 -0.013 0.000 0.197 38 D C 1.934 178.233 176.300 -0.000 0.000 0.987 38 D CA 1.089 55.089 54.000 -0.000 0.000 0.829 38 D CB -0.370 40.430 40.800 -0.000 0.000 0.961 38 D HN 0.159 nan 8.370 nan 0.000 0.460 39 T N 0.474 115.028 114.554 -0.000 0.000 2.821 39 T HA -0.066 4.276 4.350 -0.013 0.000 0.267 39 T C 2.246 176.946 174.700 -0.000 0.000 1.046 39 T CA 0.445 62.545 62.100 -0.000 0.000 1.139 39 T CB -0.194 68.674 68.868 -0.000 0.000 0.871 39 T HN -0.031 nan 8.240 nan 0.000 0.454 40 V N 1.564 121.477 119.914 -0.000 0.000 2.332 40 V HA -0.139 3.973 4.120 -0.013 0.000 0.248 40 V C 2.845 178.938 176.094 -0.000 0.000 1.055 40 V CA 2.031 64.331 62.300 -0.000 0.000 1.038 40 V CB -1.360 30.463 31.823 -0.000 0.000 0.651 40 V HN 0.589 nan 8.190 nan 0.000 0.450 41 G N -0.047 108.753 108.800 -0.000 0.000 2.459 41 G HA2 -0.240 3.712 3.960 -0.013 0.000 0.217 41 G HA3 -0.240 3.712 3.960 -0.013 0.000 0.217 41 G C 1.573 176.473 174.900 -0.000 0.000 1.183 41 G CA 1.157 46.257 45.100 -0.000 0.000 0.776 41 G HN 0.494 nan 8.290 nan 0.000 0.552 42 I N 0.463 121.033 120.570 -0.000 0.000 2.208 42 I HA -0.190 3.973 4.170 -0.013 0.000 0.245 42 I C 2.852 178.968 176.117 -0.001 0.000 1.097 42 I CA 0.915 62.215 61.300 -0.001 0.000 1.363 42 I CB -0.146 37.853 38.000 -0.001 0.000 1.051 42 I HN 0.113 nan 8.210 nan 0.000 0.413 43 M N -0.079 119.521 119.600 -0.000 0.000 2.200 43 M HA -0.115 4.357 4.480 -0.013 0.000 0.265 43 M C 2.393 178.692 176.300 -0.000 0.000 1.066 43 M CA 1.590 56.890 55.300 -0.000 0.000 1.127 43 M CB -1.044 31.556 32.600 -0.000 0.000 1.379 43 M HN 0.187 nan 8.290 nan 0.000 0.420 44 R N 0.290 120.789 120.500 -0.000 0.000 2.081 44 R HA -0.165 4.167 4.340 -0.013 0.000 0.235 44 R C 1.734 178.034 176.300 -0.001 0.000 1.131 44 R CA 1.450 57.550 56.100 -0.000 0.000 0.960 44 R CB -0.406 29.894 30.300 -0.000 0.000 0.856 44 R HN 0.356 nan 8.270 nan 0.000 0.436 45 D N 0.380 120.780 120.400 -0.001 0.000 2.123 45 D HA -0.146 4.486 4.640 -0.013 0.000 0.196 45 D C 1.520 177.820 176.300 -0.001 0.000 0.992 45 D CA 1.135 55.135 54.000 -0.001 0.000 0.833 45 D CB -0.399 40.400 40.800 -0.001 0.000 0.954 45 D HN 0.159 nan 8.370 nan 0.000 0.455 46 N N 0.476 119.175 118.700 -0.001 0.000 2.166 46 N HA -0.092 4.640 4.740 -0.013 0.000 0.186 46 N C 1.829 177.339 175.510 -0.001 0.000 1.019 46 N CA 0.311 53.361 53.050 -0.001 0.000 0.856 46 N CB -0.161 38.326 38.487 -0.001 0.000 0.993 46 N HN 0.197 nan 8.380 nan 0.000 0.426 47 I N 1.317 121.887 120.570 -0.001 0.000 2.226 47 I HA -0.217 3.946 4.170 -0.013 0.000 0.245 47 I C 2.009 178.126 176.117 -0.001 0.000 1.100 47 I CA 1.065 62.364 61.300 -0.001 0.000 1.374 47 I CB -1.217 36.783 38.000 -0.000 0.000 1.057 47 I HN 0.171 nan 8.210 nan 0.000 0.413 48 N N 1.377 120.076 118.700 -0.001 0.000 2.120 48 N HA -0.193 4.539 4.740 -0.013 0.000 0.188 48 N C 1.756 177.266 175.510 -0.001 0.000 1.024 48 N CA 1.525 54.574 53.050 -0.001 0.000 0.852 48 N CB -0.002 38.485 38.487 -0.001 0.000 1.003 48 N HN 0.271 nan 8.380 nan 0.000 0.424 49 K N -0.401 119.999 120.400 -0.001 0.000 2.097 49 K HA -0.053 4.259 4.320 -0.013 0.000 0.206 49 K C 1.838 178.437 176.600 -0.001 0.000 1.049 49 K CA 0.987 57.274 56.287 -0.001 0.000 0.933 49 K CB -0.322 32.178 32.500 -0.001 0.000 0.717 49 K HN 0.067 nan 8.250 nan 0.000 0.442 50 V N 1.040 120.954 119.914 -0.001 0.000 2.667 50 V HA -0.132 3.980 4.120 -0.013 0.000 0.252 50 V C 2.053 178.147 176.094 -0.001 0.000 1.065 50 V CA 1.661 63.960 62.300 -0.001 0.000 1.083 50 V CB -0.160 31.663 31.823 -0.001 0.000 0.692 50 V HN 0.326 nan 8.190 nan 0.000 0.468 51 A N -0.682 122.138 122.820 -0.001 0.000 1.902 51 A HA -0.255 4.057 4.320 -0.013 0.000 0.217 51 A C 2.167 179.751 177.584 -0.001 0.000 1.181 51 A CA 1.970 54.007 52.037 -0.001 0.000 0.623 51 A CB -0.584 18.416 19.000 -0.001 0.000 0.818 51 A HN 0.652 nan 8.150 nan 0.000 0.443 52 E N -0.577 119.623 120.200 -0.001 0.000 2.077 52 E HA -0.222 4.121 4.350 -0.013 0.000 0.193 52 E C 2.290 178.889 176.600 -0.001 0.000 0.989 52 E CA 1.172 57.572 56.400 -0.001 0.000 0.800 52 E CB -0.113 29.587 29.700 -0.001 0.000 0.746 52 E HN 0.583 nan 8.360 nan 0.000 0.452 53 R N -0.304 120.196 120.500 -0.001 0.000 2.073 53 R HA -0.121 4.211 4.340 -0.013 0.000 0.234 53 R C 2.328 178.627 176.300 -0.001 0.000 1.134 53 R CA 1.641 57.741 56.100 -0.001 0.000 0.952 53 R CB -0.531 29.768 30.300 -0.001 0.000 0.850 53 R HN 0.241 nan 8.270 nan 0.000 0.433 54 G N 0.339 109.139 108.800 -0.001 0.000 2.422 54 G HA2 -0.251 3.701 3.960 -0.013 0.000 0.218 54 G HA3 -0.251 3.701 3.960 -0.013 0.000 0.218 54 G C 1.106 176.005 174.900 -0.001 0.000 1.146 54 G CA 0.752 45.852 45.100 -0.001 0.000 0.769 54 G HN 0.449 nan 8.290 nan 0.000 0.547 55 E N 0.047 120.246 120.200 -0.001 0.000 2.072 55 E HA -0.052 4.290 4.350 -0.013 0.000 0.191 55 E C 2.774 179.374 176.600 -0.001 0.000 0.985 55 E CA 0.454 56.854 56.400 -0.001 0.000 0.801 55 E CB -0.060 29.640 29.700 -0.001 0.000 0.750 55 E HN 0.343 nan 8.360 nan 0.000 0.452 56 R N 0.398 120.897 120.500 -0.001 0.000 2.092 56 R HA -0.055 4.277 4.340 -0.013 0.000 0.231 56 R C 2.448 178.747 176.300 -0.001 0.000 1.119 56 R CA 0.789 56.888 56.100 -0.001 0.000 0.970 56 R CB -0.243 30.056 30.300 -0.002 0.000 0.864 56 R HN 0.167 nan 8.270 nan 0.000 0.440 57 L N -0.010 121.213 121.223 -0.001 0.000 2.083 57 L HA -0.161 4.172 4.340 -0.013 0.000 0.209 57 L C 2.246 179.115 176.870 -0.001 0.000 1.083 57 L CA 1.309 56.148 54.840 -0.001 0.000 0.752 57 L CB -0.559 41.500 42.059 -0.001 0.000 0.899 57 L HN 0.229 nan 8.230 nan 0.000 0.433 58 T N -1.510 113.044 114.554 -0.001 0.000 2.737 58 T HA -0.196 4.146 4.350 -0.013 0.000 0.265 58 T C 2.140 176.840 174.700 -0.000 0.000 1.038 58 T CA 1.665 63.765 62.100 -0.000 0.000 1.144 58 T CB -0.151 68.717 68.868 -0.000 0.000 0.866 58 T HN 0.289 nan 8.240 nan 0.000 0.434 59 S N 0.641 116.340 115.700 -0.001 0.000 2.382 59 S HA -0.047 4.416 4.470 -0.013 0.000 0.228 59 S C 2.038 176.637 174.600 -0.001 0.000 1.027 59 S CA 0.901 59.101 58.200 -0.001 0.000 0.991 59 S CB -0.503 62.696 63.200 -0.001 0.000 0.823 59 S HN 0.464 nan 8.310 nan 0.000 0.469 60 I N 1.099 121.669 120.570 -0.001 0.000 2.286 60 I HA -0.095 4.068 4.170 -0.013 0.000 0.245 60 I C 2.634 178.750 176.117 -0.001 0.000 1.104 60 I CA 1.421 62.720 61.300 -0.002 0.000 1.397 60 I CB -0.409 37.590 38.000 -0.002 0.000 1.072 60 I HN 0.448 nan 8.210 nan 0.000 0.417 61 E N 1.200 121.400 120.200 -0.000 0.000 2.097 61 E HA -0.337 4.005 4.350 -0.013 0.000 0.196 61 E C 1.747 178.348 176.600 0.001 0.000 1.000 61 E CA 2.012 58.412 56.400 0.000 0.000 0.804 61 E CB -0.021 29.679 29.700 0.001 0.000 0.740 61 E HN 0.457 nan 8.360 nan 0.000 0.454 62 D N 0.204 120.605 120.400 0.001 0.000 2.084 62 D HA -0.170 4.462 4.640 -0.013 0.000 0.194 62 D C 1.718 178.019 176.300 0.001 0.000 0.990 62 D CA 1.611 55.611 54.000 0.001 0.000 0.826 62 D CB 0.011 40.812 40.800 0.001 0.000 0.971 62 D HN 0.083 nan 8.370 nan 0.000 0.453 63 K N -0.167 120.233 120.400 0.000 0.000 2.211 63 K HA 0.042 4.355 4.320 -0.013 0.000 0.203 63 K C 2.135 178.734 176.600 -0.000 0.000 1.050 63 K CA 0.853 57.140 56.287 -0.001 0.000 0.945 63 K CB -0.066 32.433 32.500 -0.003 0.000 0.732 63 K HN 0.178 nan 8.250 nan 0.000 0.451 64 A N 1.811 124.631 122.820 0.000 0.000 1.873 64 A HA -0.225 4.088 4.320 -0.013 0.000 0.215 64 A C 1.994 179.580 177.584 0.003 0.000 1.186 64 A CA 1.787 53.825 52.037 0.001 0.000 0.616 64 A CB -0.490 18.511 19.000 0.001 0.000 0.823 64 A HN 0.254 nan 8.150 nan 0.000 0.442 65 D N 0.301 120.703 120.400 0.004 0.000 2.092 65 D HA -0.183 4.449 4.640 -0.013 0.000 0.193 65 D C 1.523 177.827 176.300 0.007 0.000 0.994 65 D CA 1.625 55.628 54.000 0.006 0.000 0.828 65 D CB -0.310 40.493 40.800 0.005 0.000 0.963 65 D HN 0.341 nan 8.370 nan 0.000 0.450 66 N N 0.455 119.159 118.700 0.006 0.000 2.149 66 N HA -0.160 4.572 4.740 -0.013 0.000 0.188 66 N C 1.888 177.404 175.510 0.009 0.000 1.019 66 N CA 0.408 53.463 53.050 0.007 0.000 0.857 66 N CB -0.573 37.917 38.487 0.005 0.000 0.997 66 N HN 0.259 nan 8.380 nan 0.000 0.426 67 L N 1.013 122.239 121.223 0.006 0.000 2.046 67 L HA -0.030 4.302 4.340 -0.013 0.000 0.208 67 L C 2.105 178.983 176.870 0.014 0.000 1.077 67 L CA 1.524 56.367 54.840 0.005 0.000 0.747 67 L CB -0.881 41.177 42.059 -0.001 0.000 0.896 67 L HN 0.139 nan 8.230 nan 0.000 0.432 68 A N -1.189 121.640 122.820 0.015 0.000 1.902 68 A HA -0.154 4.158 4.320 -0.013 0.000 0.217 68 A C 2.265 179.866 177.584 0.028 0.000 1.181 68 A CA 2.028 54.077 52.037 0.021 0.000 0.623 68 A CB -1.130 17.879 19.000 0.016 0.000 0.818 68 A HN 0.301 nan 8.150 nan 0.000 0.443 69 V N 0.090 120.018 119.914 0.024 0.000 2.233 69 V HA -0.263 3.849 4.120 -0.013 0.000 0.247 69 V C 2.823 178.941 176.094 0.039 0.000 1.050 69 V CA 2.483 64.799 62.300 0.027 0.000 1.010 69 V CB -0.984 30.851 31.823 0.020 0.000 0.637 69 V HN 0.587 nan 8.190 nan 0.000 0.444 70 S N 0.283 116.006 115.700 0.037 0.000 2.387 70 S HA -0.233 4.229 4.470 -0.013 0.000 0.230 70 S C 2.172 176.825 174.600 0.089 0.000 1.035 70 S CA 1.521 59.751 58.200 0.050 0.000 1.014 70 S CB -0.591 62.625 63.200 0.027 0.000 0.836 70 S HN 0.672 nan 8.310 nan 0.000 0.466 71 A N 1.238 124.106 122.820 0.080 0.000 1.902 71 A HA -0.181 4.132 4.320 -0.013 0.000 0.217 71 A C 2.143 179.823 177.584 0.160 0.000 1.181 71 A CA 1.647 53.763 52.037 0.132 0.000 0.623 71 A CB -0.734 18.318 19.000 0.086 0.000 0.818 71 A HN 0.543 nan 8.150 nan 0.000 0.443 72 Q N -0.598 119.256 119.800 0.090 0.000 2.096 72 Q HA -0.143 4.189 4.340 -0.013 0.000 0.204 72 Q C 2.080 178.112 176.000 0.054 0.000 0.982 72 Q CA 1.698 57.536 55.803 0.058 0.000 0.850 72 Q CB -0.533 28.225 28.738 0.034 0.000 0.901 72 Q HN 0.599 nan 8.270 nan 0.000 0.422 73 G N 0.413 109.256 108.800 0.071 0.000 2.446 73 G HA2 -0.313 3.639 3.960 -0.013 0.000 0.217 73 G HA3 -0.313 3.639 3.960 -0.013 0.000 0.217 73 G C 1.154 176.110 174.900 0.092 0.000 1.168 73 G CA 0.804 45.945 45.100 0.067 0.000 0.771 73 G HN 0.497 nan 8.290 nan 0.000 0.551 74 F N 1.835 121.785 119.950 0.000 0.000 2.095 74 F HA -0.048 4.478 4.527 -0.001 0.000 0.298 74 F C 2.526 178.326 175.800 -0.001 0.000 1.104 74 F CA 2.121 60.121 58.000 0.000 0.000 1.232 74 F CB -0.284 38.716 39.000 -0.001 0.000 0.987 74 F HN 0.172 nan 8.300 nan 0.000 0.475 75 K N 0.361 120.652 120.400 -0.183 0.000 2.032 75 K HA -0.221 4.091 4.320 -0.013 0.000 0.209 75 K C 2.346 178.810 176.600 -0.227 0.000 1.048 75 K CA 1.814 57.939 56.287 -0.270 0.000 0.927 75 K CB -0.244 32.214 32.500 -0.070 0.000 0.712 75 K HN 0.274 nan 8.250 nan 0.000 0.441 76 R N -0.372 120.056 120.500 -0.119 0.000 2.066 76 R HA -0.069 4.264 4.340 -0.013 0.000 0.232 76 R C 2.567 178.807 176.300 -0.100 0.000 1.131 76 R CA 1.333 57.382 56.100 -0.085 0.000 0.955 76 R CB -0.614 29.663 30.300 -0.038 0.000 0.851 76 R HN 0.421 nan 8.270 nan 0.000 0.432 77 G N 0.835 109.575 108.800 -0.101 0.000 2.440 77 G HA2 -0.306 3.646 3.960 -0.013 0.000 0.218 77 G HA3 -0.306 3.646 3.960 -0.013 0.000 0.218 77 G C 1.550 176.372 174.900 -0.131 0.000 1.154 77 G CA 0.935 45.986 45.100 -0.082 0.000 0.767 77 G HN 0.427 nan 8.290 nan 0.000 0.552 78 A N 1.014 123.672 122.820 -0.270 0.000 1.902 78 A HA -0.110 4.203 4.320 -0.013 0.000 0.217 78 A C 2.206 179.685 177.584 -0.175 0.000 1.181 78 A CA 2.140 54.007 52.037 -0.283 0.000 0.623 78 A CB -0.573 18.102 19.000 -0.541 0.000 0.818 78 A HN 0.441 nan 8.150 nan 0.000 0.443 79 N N -0.122 118.479 118.700 -0.165 0.000 2.058 79 N HA -0.149 4.583 4.740 -0.013 0.000 0.191 79 N C 1.796 177.269 175.510 -0.062 0.000 1.037 79 N CA 1.822 54.809 53.050 -0.106 0.000 0.848 79 N CB -0.354 38.076 38.487 -0.094 0.000 1.021 79 N HN 0.452 nan 8.380 nan 0.000 0.422 80 R N -0.548 119.921 120.500 -0.051 0.000 2.148 80 R HA 0.034 4.367 4.340 -0.013 0.000 0.227 80 R C 2.080 178.375 176.300 -0.008 0.000 1.103 80 R CA 0.613 56.701 56.100 -0.021 0.000 0.983 80 R CB -0.185 30.104 30.300 -0.018 0.000 0.874 80 R HN 0.091 nan 8.270 nan 0.000 0.451 81 V N 0.473 120.374 119.914 -0.022 0.000 2.379 81 V HA -0.170 3.942 4.120 -0.013 0.000 0.245 81 V C 2.406 178.508 176.094 0.013 0.000 1.044 81 V CA 1.456 63.754 62.300 -0.004 0.000 1.036 81 V CB -0.410 31.404 31.823 -0.015 0.000 0.664 81 V HN 0.272 nan 8.190 nan 0.000 0.453 82 R N -0.053 120.442 120.500 -0.008 0.000 2.096 82 R HA -0.147 4.185 4.340 -0.013 0.000 0.235 82 R C 2.347 178.686 176.300 0.065 0.000 1.127 82 R CA 1.205 57.309 56.100 0.006 0.000 0.968 82 R CB -0.038 30.232 30.300 -0.051 0.000 0.861 82 R HN 0.352 nan 8.270 nan 0.000 0.440 83 K N -0.035 120.399 120.400 0.057 0.000 2.062 83 K HA -0.032 4.281 4.320 -0.013 0.000 0.205 83 K C 1.990 178.683 176.600 0.156 0.000 1.051 83 K CA 1.191 57.552 56.287 0.124 0.000 0.941 83 K CB -0.252 32.290 32.500 0.070 0.000 0.719 83 K HN 0.180 nan 8.250 nan 0.000 0.440 84 A N 1.473 124.346 122.820 0.089 0.000 1.902 84 A HA -0.132 4.180 4.320 -0.013 0.000 0.217 84 A C 2.136 179.770 177.584 0.083 0.000 1.181 84 A CA 1.400 53.478 52.037 0.068 0.000 0.623 84 A CB -0.335 18.688 19.000 0.038 0.000 0.818 84 A HN 0.134 nan 8.150 nan 0.000 0.443 85 M N -1.607 118.056 119.600 0.105 0.000 2.374 85 M HA -0.037 4.435 4.480 -0.013 0.000 0.264 85 M C 1.109 177.534 176.300 0.209 0.000 1.067 85 M CA 0.131 55.504 55.300 0.121 0.000 1.103 85 M CB -0.994 31.673 32.600 0.111 0.000 1.402 85 M HN 0.684 nan 8.290 nan 0.000 0.444 86 W N 0.000 121.293 121.300 -0.012 0.000 2.388 86 W HA 0.000 4.653 4.660 -0.012 0.000 0.303 86 W CA 0.000 57.339 57.345 -0.010 0.000 1.226 86 W CB 0.000 29.453 29.460 -0.012 0.000 1.126 86 W HN 0.000 nan 8.180 nan 0.000 0.535