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 3bbn_1_R DATA FIRST_RESID 25 DATA SEQUENCE GDRIDYRNMS LISRFISEQG KILSRRVNRL TLKQQRLITS AIKQARILSL DATA SEQUENCE LPFLNNEK 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 25 G C 0.000 174.909 174.900 0.015 0.000 0.946 25 G CA 0.000 45.123 45.100 0.038 0.000 0.502 26 D N 1.767 122.167 120.400 0.001 0.000 2.481 26 D HA 0.251 4.891 4.640 -0.000 0.000 0.246 26 D C 1.210 177.474 176.300 -0.060 0.000 1.109 26 D CA -0.605 53.371 54.000 -0.041 0.000 0.845 26 D CB 2.100 42.854 40.800 -0.076 0.000 1.160 26 D HN 0.628 nan 8.370 nan 0.000 0.534 27 R N 2.357 122.835 120.500 -0.037 0.000 2.225 27 R HA 0.244 4.584 4.340 -0.000 0.000 0.194 27 R C 1.665 177.943 176.300 -0.037 0.000 0.957 27 R CA -0.038 56.043 56.100 -0.030 0.000 1.042 27 R CB 0.194 30.506 30.300 0.020 0.000 1.004 27 R HN 0.308 nan 8.270 nan 0.000 0.509 28 I N 1.519 122.068 120.570 -0.036 0.000 3.030 28 I HA 0.014 4.184 4.170 -0.000 0.000 0.270 28 I C -0.319 175.754 176.117 -0.074 0.000 1.211 28 I CA 0.101 61.394 61.300 -0.011 0.000 1.479 28 I CB 0.300 38.299 38.000 -0.003 0.000 1.105 28 I HN 0.124 nan 8.210 nan 0.000 0.447 29 D N -0.233 120.062 120.400 -0.176 0.000 2.346 29 D HA -0.049 4.591 4.640 -0.000 0.000 0.260 29 D C 0.572 176.706 176.300 -0.276 0.000 1.252 29 D CA 0.188 53.983 54.000 -0.342 0.000 0.895 29 D CB 0.412 41.059 40.800 -0.255 0.000 1.097 29 D HN 0.335 nan 8.370 nan 0.000 0.489 30 Y N 1.927 122.176 120.300 -0.085 0.000 2.497 30 Y HA 0.321 4.871 4.550 -0.000 0.000 0.265 30 Y C 1.664 177.513 175.900 -0.085 0.000 1.111 30 Y CA -0.391 57.652 58.100 -0.096 0.000 1.288 30 Y CB -0.081 38.332 38.460 -0.079 0.000 1.082 30 Y HN 0.165 nan 8.280 nan 0.000 0.536 31 R N 1.445 121.851 120.500 -0.157 0.000 2.323 31 R HA 0.022 4.362 4.340 -0.000 0.000 0.198 31 R C -0.578 175.680 176.300 -0.070 0.000 0.988 31 R CA 0.128 56.190 56.100 -0.063 0.000 1.041 31 R CB -0.897 29.333 30.300 -0.116 0.000 0.926 31 R HN 0.432 nan 8.270 nan 0.000 0.476 32 N N 0.904 119.547 118.700 -0.096 0.000 2.678 32 N HA 0.089 4.829 4.740 -0.000 0.000 0.231 32 N C 1.033 176.501 175.510 -0.070 0.000 1.038 32 N CA -0.121 52.879 53.050 -0.083 0.000 0.932 32 N CB 0.532 38.958 38.487 -0.103 0.000 1.176 32 N HN -0.027 nan 8.380 nan 0.000 0.511 33 M N 1.296 120.871 119.600 -0.043 0.000 2.229 33 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 33 M C 1.836 178.122 176.300 -0.024 0.000 1.063 33 M CA 1.303 56.583 55.300 -0.032 0.000 1.114 33 M CB -0.015 32.575 32.600 -0.018 0.000 1.387 33 M HN 0.478 nan 8.290 nan 0.000 0.420 34 S N 0.118 115.807 115.700 -0.019 0.000 2.428 34 S HA -0.095 4.375 4.470 -0.000 0.000 0.230 34 S C 1.568 176.175 174.600 0.011 0.000 1.014 34 S CA 0.797 58.996 58.200 -0.001 0.000 0.957 34 S CB -0.072 63.127 63.200 -0.001 0.000 0.784 34 S HN 0.493 nan 8.310 nan 0.000 0.499 35 L N 1.000 122.215 121.223 -0.015 0.000 2.145 35 L HA 0.294 4.634 4.340 -0.000 0.000 0.201 35 L C 1.648 178.498 176.870 -0.033 0.000 1.075 35 L CA 1.152 55.992 54.840 -0.000 0.000 0.773 35 L CB -0.276 41.750 42.059 -0.056 0.000 0.936 35 L HN 0.246 nan 8.230 nan 0.000 0.451 36 I N -1.036 119.435 120.570 -0.165 0.000 2.928 36 I HA -0.055 4.115 4.170 -0.000 0.000 0.266 36 I C 2.113 178.228 176.117 -0.003 0.000 1.234 36 I CA 0.710 61.858 61.300 -0.254 0.000 1.483 36 I CB -1.536 36.304 38.000 -0.268 0.000 1.097 36 I HN 0.181 nan 8.210 nan 0.000 0.455 37 S N 0.757 116.478 115.700 0.035 0.000 2.522 37 S HA 0.017 4.487 4.470 -0.000 0.000 0.227 37 S C 1.958 176.623 174.600 0.109 0.000 0.986 37 S CA 0.514 58.749 58.200 0.059 0.000 0.929 37 S CB -0.041 63.178 63.200 0.031 0.000 0.769 37 S HN 0.479 nan 8.310 nan 0.000 0.529 38 R N -0.451 120.162 120.500 0.187 0.000 2.173 38 R HA 0.160 4.500 4.340 -0.000 0.000 0.208 38 R C 1.257 177.682 176.300 0.208 0.000 1.035 38 R CA 0.644 56.853 56.100 0.182 0.000 1.004 38 R CB -0.193 30.222 30.300 0.191 0.000 0.917 38 R HN 0.317 nan 8.270 nan 0.000 0.462 39 F N 1.243 121.189 119.950 -0.006 0.000 2.149 39 F HA 0.038 4.565 4.527 -0.000 0.000 0.294 39 F C 1.057 176.853 175.800 -0.006 0.000 1.095 39 F CA 0.159 58.156 58.000 -0.005 0.000 1.276 39 F CB -0.254 38.743 39.000 -0.005 0.000 1.023 39 F HN -0.189 nan 8.300 nan 0.000 0.480 40 I N 0.664 121.356 120.570 0.203 0.000 2.496 40 I HA 0.036 4.206 4.170 -0.000 0.000 0.285 40 I C 1.080 177.238 176.117 0.068 0.000 1.080 40 I CA -0.217 61.142 61.300 0.100 0.000 1.404 40 I CB 0.588 38.623 38.000 0.059 0.000 1.403 40 I HN 0.063 nan 8.210 nan 0.000 0.539 41 S N 4.552 120.279 115.700 0.045 0.000 2.423 41 S HA 0.147 4.617 4.470 -0.000 0.000 0.244 41 S C 1.018 175.634 174.600 0.026 0.000 1.267 41 S CA -0.205 58.013 58.200 0.029 0.000 0.988 41 S CB 0.016 63.228 63.200 0.019 0.000 0.978 41 S HN 0.646 nan 8.310 nan 0.000 0.506 42 E N 0.123 120.335 120.200 0.020 0.000 2.358 42 E HA 0.038 4.388 4.350 -0.000 0.000 0.195 42 E C 0.854 177.467 176.600 0.021 0.000 1.010 42 E CA 0.204 56.616 56.400 0.019 0.000 0.856 42 E CB 0.100 29.809 29.700 0.015 0.000 0.795 42 E HN 0.519 nan 8.360 nan 0.000 0.504 43 Q N -0.991 118.822 119.800 0.023 0.000 2.204 43 Q HA 0.317 4.657 4.340 -0.000 0.000 0.254 43 Q C 0.796 176.813 176.000 0.029 0.000 0.981 43 Q CA -0.272 55.547 55.803 0.026 0.000 0.897 43 Q CB 1.418 30.171 28.738 0.025 0.000 1.273 43 Q HN 0.124 nan 8.270 nan 0.000 0.464 44 G N 1.296 110.118 108.800 0.036 0.000 2.848 44 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.208 44 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.208 44 G C 0.011 174.932 174.900 0.036 0.000 1.152 44 G CA 0.067 45.189 45.100 0.036 0.000 0.789 44 G HN 0.346 nan 8.290 nan 0.000 0.531 45 K N 0.557 120.979 120.400 0.037 0.000 2.298 45 K HA 0.281 4.601 4.320 -0.000 0.000 0.280 45 K C 0.004 176.624 176.600 0.034 0.000 1.032 45 K CA -0.368 55.941 56.287 0.037 0.000 0.958 45 K CB 1.650 34.170 32.500 0.033 0.000 0.978 45 K HN 0.074 nan 8.250 nan 0.000 0.472 46 I N 4.767 125.357 120.570 0.035 0.000 2.648 46 I HA -0.089 4.081 4.170 -0.000 0.000 0.284 46 I C 0.835 176.976 176.117 0.041 0.000 1.153 46 I CA -0.519 60.805 61.300 0.041 0.000 1.426 46 I CB 0.290 38.313 38.000 0.039 0.000 1.381 46 I HN 0.336 nan 8.210 nan 0.000 0.571 47 L N 4.041 125.294 121.223 0.050 0.000 2.554 47 L HA 0.110 4.450 4.340 -0.000 0.000 0.293 47 L C 0.434 177.316 176.870 0.020 0.000 1.252 47 L CA 0.130 54.989 54.840 0.031 0.000 0.862 47 L CB -0.784 41.290 42.059 0.025 0.000 1.113 47 L HN 0.760 nan 8.230 nan 0.000 0.510 48 S N 2.960 118.663 115.700 0.006 0.000 2.686 48 S HA 0.386 4.856 4.470 -0.000 0.000 0.270 48 S C 1.032 175.628 174.600 -0.006 0.000 1.194 48 S CA -0.538 57.664 58.200 0.002 0.000 0.990 48 S CB 1.468 64.668 63.200 -0.000 0.000 1.029 48 S HN 0.751 nan 8.310 nan 0.000 0.560 49 R N 0.633 121.130 120.500 -0.005 0.000 2.153 49 R HA -0.030 4.310 4.340 -0.000 0.000 0.218 49 R C 2.540 178.828 176.300 -0.019 0.000 1.072 49 R CA 1.052 57.146 56.100 -0.010 0.000 0.990 49 R CB -0.223 30.075 30.300 -0.004 0.000 0.889 49 R HN 0.859 nan 8.270 nan 0.000 0.452 50 R N 0.180 120.669 120.500 -0.018 0.000 2.092 50 R HA -0.013 4.327 4.340 -0.000 0.000 0.231 50 R C 1.123 177.403 176.300 -0.034 0.000 1.119 50 R CA 1.095 57.181 56.100 -0.022 0.000 0.970 50 R CB -0.722 29.568 30.300 -0.016 0.000 0.864 50 R HN 0.048 nan 8.270 nan 0.000 0.440 51 V N -1.610 118.280 119.914 -0.040 0.000 2.973 51 V HA 0.285 4.405 4.120 -0.000 0.000 0.314 51 V C 0.444 176.481 176.094 -0.095 0.000 1.066 51 V CA -0.367 61.897 62.300 -0.060 0.000 1.021 51 V CB 1.326 33.118 31.823 -0.051 0.000 1.076 51 V HN 0.564 nan 8.190 nan 0.000 0.462 52 N N 0.470 119.085 118.700 -0.141 0.000 2.927 52 N HA -0.296 4.444 4.740 -0.000 0.000 0.215 52 N C 0.772 176.163 175.510 -0.199 0.000 0.868 52 N CA 1.881 54.784 53.050 -0.245 0.000 1.075 52 N CB -1.054 37.223 38.487 -0.350 0.000 0.989 52 N HN 1.156 nan 8.380 nan 0.000 0.609 53 R N -0.471 119.958 120.500 -0.119 0.000 3.084 53 R HA -0.172 4.168 4.340 -0.000 0.000 0.258 53 R C -1.378 174.882 176.300 -0.067 0.000 0.914 53 R CA 1.274 57.327 56.100 -0.079 0.000 0.646 53 R CB -1.687 28.572 30.300 -0.068 0.000 1.330 53 R HN 0.407 nan 8.270 nan 0.000 0.465 54 L N 0.822 122.015 121.223 -0.051 0.000 2.386 54 L HA 0.428 4.768 4.340 -0.000 0.000 0.271 54 L C 0.822 177.690 176.870 -0.003 0.000 0.993 54 L CA -0.800 54.029 54.840 -0.019 0.000 0.819 54 L CB 2.093 44.152 42.059 -0.000 0.000 1.294 54 L HN 0.192 nan 8.230 nan 0.000 0.414 55 T N 1.207 115.765 114.554 0.006 0.000 2.788 55 T HA 0.294 4.643 4.350 -0.000 0.000 0.280 55 T C 1.255 175.965 174.700 0.016 0.000 0.984 55 T CA -0.508 61.597 62.100 0.008 0.000 0.972 55 T CB 0.678 69.551 68.868 0.008 0.000 1.039 55 T HN 0.560 nan 8.240 nan 0.000 0.530 56 L N 0.371 121.602 121.223 0.014 0.000 2.642 56 L HA 0.228 4.568 4.340 -0.000 0.000 0.236 56 L C 2.091 178.973 176.870 0.020 0.000 1.169 56 L CA 0.950 55.800 54.840 0.017 0.000 0.851 56 L CB -0.570 41.497 42.059 0.013 0.000 0.968 56 L HN 0.408 nan 8.230 nan 0.000 0.453 57 K N 0.230 120.643 120.400 0.021 0.000 2.141 57 K HA -0.002 4.317 4.320 -0.000 0.000 0.202 57 K C 2.146 178.763 176.600 0.030 0.000 1.045 57 K CA 1.004 57.304 56.287 0.022 0.000 0.971 57 K CB -0.048 32.463 32.500 0.018 0.000 0.795 57 K HN 0.214 nan 8.250 nan 0.000 0.459 58 Q N 0.527 120.348 119.800 0.036 0.000 2.230 58 Q HA 0.009 4.349 4.340 -0.000 0.000 0.202 58 Q C 0.241 176.280 176.000 0.066 0.000 0.963 58 Q CA 0.806 56.642 55.803 0.054 0.000 0.866 58 Q CB 0.114 28.890 28.738 0.062 0.000 0.931 58 Q HN 0.393 nan 8.270 nan 0.000 0.452 59 Q N 0.271 120.102 119.800 0.052 0.000 2.317 59 Q HA 0.174 4.514 4.340 -0.000 0.000 0.229 59 Q C 0.497 176.522 176.000 0.042 0.000 0.984 59 Q CA -0.013 55.822 55.803 0.053 0.000 0.911 59 Q CB 1.422 30.185 28.738 0.041 0.000 1.217 59 Q HN 0.085 nan 8.270 nan 0.000 0.501 60 R N -0.345 120.179 120.500 0.039 0.000 3.471 60 R HA -0.229 4.111 4.340 -0.000 0.000 0.317 60 R C 0.904 177.221 176.300 0.029 0.000 0.656 60 R CA 2.123 58.241 56.100 0.030 0.000 1.624 60 R CB -1.808 28.506 30.300 0.024 0.000 1.657 60 R HN 0.687 nan 8.270 nan 0.000 0.468 61 L N -0.402 120.841 121.223 0.033 0.000 2.270 61 L HA 0.162 4.501 4.340 -0.000 0.000 0.210 61 L C 2.205 179.094 176.870 0.032 0.000 1.104 61 L CA 1.112 55.971 54.840 0.031 0.000 0.804 61 L CB -0.193 41.885 42.059 0.032 0.000 0.937 61 L HN 0.272 nan 8.230 nan 0.000 0.450 62 I N -0.967 119.629 120.570 0.043 0.000 2.703 62 I HA -0.142 4.027 4.170 -0.000 0.000 0.259 62 I C 2.305 178.437 176.117 0.025 0.000 1.151 62 I CA 1.319 62.640 61.300 0.035 0.000 1.470 62 I CB 0.067 38.126 38.000 0.099 0.000 1.112 62 I HN -0.011 nan 8.210 nan 0.000 0.437 63 T N -1.228 113.347 114.554 0.036 0.000 2.951 63 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 63 T C 2.020 176.723 174.700 0.005 0.000 1.073 63 T CA 1.555 63.669 62.100 0.024 0.000 1.134 63 T CB -0.193 68.694 68.868 0.032 0.000 0.884 63 T HN 0.358 nan 8.240 nan 0.000 0.479 64 S N -0.117 115.588 115.700 0.007 0.000 2.461 64 S HA 0.215 4.685 4.470 -0.000 0.000 0.228 64 S C 2.108 176.699 174.600 -0.015 0.000 1.005 64 S CA 0.903 59.101 58.200 -0.004 0.000 0.942 64 S CB -0.216 62.987 63.200 0.006 0.000 0.776 64 S HN 0.544 nan 8.310 nan 0.000 0.514 65 A N 0.575 123.397 122.820 0.003 0.000 2.081 65 A HA 0.302 4.622 4.320 -0.000 0.000 0.214 65 A C 1.863 179.438 177.584 -0.016 0.000 1.158 65 A CA 0.381 52.436 52.037 0.030 0.000 0.724 65 A CB -0.321 18.710 19.000 0.053 0.000 0.826 65 A HN 0.581 nan 8.150 nan 0.000 0.463 66 I N -0.720 119.825 120.570 -0.043 0.000 2.339 66 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 66 I C 2.207 178.256 176.117 -0.114 0.000 1.096 66 I CA 1.003 62.260 61.300 -0.073 0.000 1.408 66 I CB -0.167 37.804 38.000 -0.048 0.000 1.092 66 I HN 0.145 nan 8.210 nan 0.000 0.423 67 K N 0.344 120.692 120.400 -0.087 0.000 2.280 67 K HA -0.215 4.104 4.320 -0.000 0.000 0.202 67 K C 2.160 178.690 176.600 -0.117 0.000 1.047 67 K CA 1.018 57.249 56.287 -0.092 0.000 0.942 67 K CB -0.061 32.421 32.500 -0.030 0.000 0.739 67 K HN 0.321 nan 8.250 nan 0.000 0.457 68 Q N 0.085 119.806 119.800 -0.131 0.000 2.123 68 Q HA 0.012 4.352 4.340 -0.000 0.000 0.196 68 Q C 1.873 177.755 176.000 -0.198 0.000 0.958 68 Q CA 1.028 56.721 55.803 -0.185 0.000 0.841 68 Q CB 0.113 28.681 28.738 -0.284 0.000 0.915 68 Q HN 0.284 nan 8.270 nan 0.000 0.455 69 A N 0.712 123.435 122.820 -0.162 0.000 2.168 69 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 69 A C 1.915 179.390 177.584 -0.182 0.000 1.152 69 A CA 0.554 52.520 52.037 -0.119 0.000 0.716 69 A CB -0.234 18.735 19.000 -0.051 0.000 0.794 69 A HN 0.257 nan 8.150 nan 0.000 0.465 70 R N -0.630 119.688 120.500 -0.303 0.000 2.127 70 R HA 0.145 4.485 4.340 -0.000 0.000 0.217 70 R C 1.512 177.520 176.300 -0.487 0.000 1.074 70 R CA 1.075 56.818 56.100 -0.596 0.000 0.991 70 R CB -0.245 29.416 30.300 -1.065 0.000 0.895 70 R HN 0.582 nan 8.270 nan 0.000 0.450 71 I N 0.897 121.360 120.570 -0.179 0.000 2.676 71 I HA -0.161 4.009 4.170 -0.000 0.000 0.259 71 I C 1.451 177.590 176.117 0.037 0.000 1.194 71 I CA 0.989 62.336 61.300 0.078 0.000 1.473 71 I CB -0.013 38.031 38.000 0.072 0.000 1.096 71 I HN 0.081 nan 8.210 nan 0.000 0.443 72 L N 0.663 121.866 121.223 -0.034 0.000 2.592 72 L HA 0.152 4.492 4.340 -0.000 0.000 0.227 72 L C 1.278 178.143 176.870 -0.008 0.000 1.127 72 L CA 0.235 55.065 54.840 -0.017 0.000 0.884 72 L CB -0.450 41.590 42.059 -0.030 0.000 1.065 72 L HN 0.429 nan 8.230 nan 0.000 0.457 73 S N -0.846 114.844 115.700 -0.017 0.000 3.533 73 S HA -0.239 4.230 4.470 -0.000 0.000 0.347 73 S C 0.770 175.358 174.600 -0.021 0.000 1.101 73 S CA 1.133 59.330 58.200 -0.005 0.000 1.009 73 S CB -2.293 60.939 63.200 0.054 0.000 0.916 73 S HN 0.538 nan 8.310 nan 0.000 0.496 74 L N -1.005 120.192 121.223 -0.043 0.000 2.095 74 L HA 0.328 4.668 4.340 -0.000 0.000 0.204 74 L C 1.120 177.965 176.870 -0.043 0.000 1.080 74 L CA 0.913 55.734 54.840 -0.031 0.000 0.759 74 L CB -0.186 41.858 42.059 -0.025 0.000 0.914 74 L HN 0.440 nan 8.230 nan 0.000 0.439 75 L N 0.308 121.482 121.223 -0.083 0.000 2.349 75 L HA 0.441 4.780 4.340 -0.000 0.000 0.278 75 L C -2.474 174.312 176.870 -0.141 0.000 0.996 75 L CA -1.929 52.856 54.840 -0.091 0.000 0.825 75 L CB 1.562 43.557 42.059 -0.107 0.000 1.243 75 L HN -0.264 nan 8.230 nan 0.000 0.412 76 P HA 0.212 nan 4.420 nan 0.000 0.274 76 P C 0.154 177.428 177.300 -0.044 0.000 1.237 76 P CA -0.323 62.764 63.100 -0.022 0.000 0.793 76 P CB 0.649 32.380 31.700 0.052 0.000 0.977 77 F N 0.494 120.446 119.950 0.004 0.000 2.060 77 F HA -0.031 4.496 4.527 -0.000 0.000 0.295 77 F C 1.110 176.914 175.800 0.007 0.000 1.120 77 F CA 1.522 59.524 58.000 0.004 0.000 1.205 77 F CB -0.542 38.458 39.000 0.001 0.000 0.986 77 F HN 0.086 nan 8.300 nan 0.000 0.470 78 L N 0.944 122.306 121.223 0.233 0.000 2.435 78 L HA 0.247 4.587 4.340 -0.000 0.000 0.253 78 L C -0.464 176.460 176.870 0.089 0.000 1.087 78 L CA -0.310 54.604 54.840 0.122 0.000 0.950 78 L CB 0.010 42.123 42.059 0.091 0.000 1.304 78 L HN -0.070 nan 8.230 nan 0.000 0.453 79 N N 2.061 120.802 118.700 0.069 0.000 2.452 79 N HA 0.027 4.766 4.740 -0.000 0.000 0.266 79 N C -0.281 175.252 175.510 0.038 0.000 1.209 79 N CA 0.221 53.300 53.050 0.048 0.000 0.929 79 N CB 0.472 38.978 38.487 0.032 0.000 1.063 79 N HN 0.311 nan 8.380 nan 0.000 0.472 80 N N 3.203 121.924 118.700 0.035 0.000 2.411 80 N HA -0.005 4.735 4.740 -0.000 0.000 0.259 80 N C 0.575 176.098 175.510 0.022 0.000 1.103 80 N CA -0.050 53.016 53.050 0.027 0.000 0.954 80 N CB 0.865 39.367 38.487 0.025 0.000 1.085 80 N HN 0.668 nan 8.380 nan 0.000 0.485 81 E N 1.255 121.467 120.200 0.020 0.000 2.171 81 E HA -0.164 4.185 4.350 -0.000 0.000 0.197 81 E C 0.472 177.081 176.600 0.015 0.000 0.997 81 E CA 1.343 57.753 56.400 0.017 0.000 0.810 81 E CB 0.389 30.098 29.700 0.015 0.000 0.738 81 E HN 0.505 nan 8.360 nan 0.000 0.467 82 K N 0.000 120.409 120.400 0.014 0.000 2.780 82 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 82 K CA 0.000 56.294 56.287 0.013 0.000 0.838 82 K CB 0.000 32.506 32.500 0.011 0.000 1.064 82 K HN 0.000 nan 8.250 nan 0.000 0.543