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 1sfk_1_H DATA FIRST_RESID 39 DATA SEQUENCE GRGPTRFVLA LLAFFRFTAI APTRAVLDRW RSVNKQTAMK HLLSFKKELG DATA SEQUENCE TLTSAINR 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 39 G HA2 0.000 nan 3.960 nan 0.000 0.244 39 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 39 G C 0.000 174.892 174.900 -0.014 0.000 0.946 39 G CA 0.000 45.090 45.100 -0.018 0.000 0.502 40 R N 0.467 120.955 120.500 -0.020 0.000 2.745 40 R HA 0.827 5.167 4.340 0.000 0.000 0.251 40 R C 0.974 177.252 176.300 -0.038 0.000 1.257 40 R CA 0.401 56.490 56.100 -0.019 0.000 1.102 40 R CB -0.635 29.653 30.300 -0.019 0.000 1.151 40 R HN 1.446 nan 8.270 nan 0.000 0.571 41 G N -0.418 108.360 108.800 -0.037 0.000 2.631 41 G HA2 -0.148 3.812 3.960 0.000 0.000 0.504 41 G HA3 -0.148 3.812 3.960 0.000 0.000 0.504 41 G C -2.650 172.245 174.900 -0.008 0.000 1.306 41 G CA -1.060 44.005 45.100 -0.058 0.000 0.897 41 G HN 0.438 nan 8.290 nan 0.000 0.520 42 P HA 0.220 nan 4.420 nan 0.000 0.261 42 P C 1.434 178.797 177.300 0.104 0.000 1.183 42 P CA 0.719 63.864 63.100 0.075 0.000 0.761 42 P CB 0.365 32.144 31.700 0.131 0.000 0.785 43 T N 3.413 118.017 114.554 0.084 0.000 2.620 43 T HA -0.281 4.069 4.350 0.000 0.000 0.267 43 T C 1.621 176.336 174.700 0.025 0.000 1.044 43 T CA 2.192 64.345 62.100 0.089 0.000 1.161 43 T CB -0.448 68.507 68.868 0.144 0.000 0.862 43 T HN 0.558 nan 8.240 nan 0.000 0.438 44 R N 0.557 120.936 120.500 -0.201 0.000 2.115 44 R HA 0.137 4.477 4.340 0.000 0.000 0.230 44 R C 2.104 178.425 176.300 0.035 0.000 1.111 44 R CA 1.088 56.943 56.100 -0.409 0.000 0.976 44 R CB -1.254 28.474 30.300 -0.953 0.000 0.870 44 R HN 0.378 nan 8.270 nan 0.000 0.445 45 F N 1.097 121.028 119.950 -0.032 0.000 2.075 45 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 45 F C 2.062 177.877 175.800 0.024 0.000 1.113 45 F CA 1.507 59.512 58.000 0.008 0.000 1.218 45 F CB -0.022 38.975 39.000 -0.005 0.000 0.984 45 F HN -0.156 nan 8.300 nan 0.000 0.472 46 V N 0.479 120.576 119.914 0.305 0.000 2.343 46 V HA -0.319 3.801 4.120 0.000 0.000 0.247 46 V C 2.294 178.480 176.094 0.153 0.000 1.051 46 V CA 1.764 64.181 62.300 0.196 0.000 1.036 46 V CB -0.571 31.331 31.823 0.131 0.000 0.654 46 V HN 0.347 nan 8.190 nan 0.000 0.451 47 L N -0.288 121.051 121.223 0.194 0.000 2.056 47 L HA -0.137 4.203 4.340 0.000 0.000 0.207 47 L C 2.757 179.715 176.870 0.147 0.000 1.078 47 L CA 1.480 56.468 54.840 0.247 0.000 0.749 47 L CB -0.806 41.480 42.059 0.378 0.000 0.901 47 L HN 0.373 nan 8.230 nan 0.000 0.433 48 A N 0.030 122.907 122.820 0.095 0.000 1.892 48 A HA -0.258 4.062 4.320 0.000 0.000 0.218 48 A C 2.176 179.604 177.584 -0.260 0.000 1.188 48 A CA 1.732 53.524 52.037 -0.408 0.000 0.631 48 A CB -0.771 18.003 19.000 -0.376 0.000 0.822 48 A HN 0.277 nan 8.150 nan 0.000 0.447 49 L N -0.522 120.681 121.223 -0.033 0.000 2.013 49 L HA -0.174 4.166 4.340 0.000 0.000 0.212 49 L C 2.487 179.524 176.870 0.277 0.000 1.073 49 L CA 1.641 56.588 54.840 0.177 0.000 0.753 49 L CB -0.551 41.662 42.059 0.257 0.000 0.890 49 L HN 0.469 nan 8.230 nan 0.000 0.432 50 L N -1.400 119.830 121.223 0.012 0.000 2.012 50 L HA -0.272 4.069 4.340 0.000 0.000 0.210 50 L C 2.532 179.282 176.870 -0.199 0.000 1.073 50 L CA 1.657 56.417 54.840 -0.133 0.000 0.748 50 L CB -0.555 41.364 42.059 -0.233 0.000 0.891 50 L HN 0.381 nan 8.230 nan 0.000 0.431 51 A N -0.262 122.346 122.820 -0.354 0.000 1.865 51 A HA -0.334 3.986 4.320 0.000 0.000 0.217 51 A C 2.128 179.078 177.584 -1.056 0.000 1.191 51 A CA 2.028 53.598 52.037 -0.779 0.000 0.623 51 A CB -1.109 17.328 19.000 -0.939 0.000 0.826 51 A HN 0.511 nan 8.150 nan 0.000 0.444 52 F N -0.669 118.847 119.950 -0.724 0.000 2.126 52 F HA -0.157 4.370 4.527 0.000 0.000 0.299 52 F C 1.825 177.476 175.800 -0.248 0.000 1.096 52 F CA 1.683 59.410 58.000 -0.455 0.000 1.255 52 F CB -0.308 38.532 39.000 -0.266 0.000 0.997 52 F HN 0.208 nan 8.300 nan 0.000 0.479 53 F N 0.030 119.889 119.950 -0.151 0.000 2.451 53 F HA -0.058 4.469 4.527 0.000 0.000 0.299 53 F C 2.397 178.067 175.800 -0.216 0.000 1.101 53 F CA 1.031 58.947 58.000 -0.139 0.000 1.436 53 F CB -0.238 38.719 39.000 -0.070 0.000 1.074 53 F HN -0.141 nan 8.300 nan 0.000 0.553 54 R N -1.693 118.739 120.500 -0.113 0.000 2.195 54 R HA 0.040 4.380 4.340 0.000 0.000 0.197 54 R C 1.931 178.244 176.300 0.021 0.000 0.990 54 R CA 0.245 56.300 56.100 -0.076 0.000 1.048 54 R CB -0.067 30.172 30.300 -0.101 0.000 0.997 54 R HN 0.084 nan 8.270 nan 0.000 0.502 55 F N 0.978 120.799 119.950 -0.214 0.000 2.075 55 F HA -0.033 4.494 4.527 -0.000 0.000 0.297 55 F C 1.319 176.936 175.800 -0.306 0.000 1.113 55 F CA 0.870 58.723 58.000 -0.244 0.000 1.218 55 F CB -1.055 37.780 39.000 -0.275 0.000 0.984 55 F HN -0.205 nan 8.300 nan 0.000 0.472 56 T N 0.992 115.372 114.554 -0.290 0.000 2.901 56 T HA 0.382 4.732 4.350 0.000 0.000 0.301 56 T C 0.577 175.154 174.700 -0.206 0.000 1.012 56 T CA -0.132 61.758 62.100 -0.350 0.000 1.135 56 T CB 0.979 69.443 68.868 -0.674 0.000 0.936 56 T HN 0.226 nan 8.240 nan 0.000 0.539 57 A N 4.616 127.359 122.820 -0.129 0.000 3.051 57 A HA 0.402 4.722 4.320 0.000 0.000 0.257 57 A C 0.276 177.826 177.584 -0.058 0.000 1.785 57 A CA -0.237 51.757 52.037 -0.072 0.000 1.420 57 A CB -0.914 18.057 19.000 -0.049 0.000 1.063 57 A HN 0.836 nan 8.150 nan 0.000 0.630 58 I N 0.613 121.148 120.570 -0.059 0.000 2.465 58 I HA 0.651 4.821 4.170 0.000 0.000 0.291 58 I C 0.130 176.329 176.117 0.137 0.000 1.014 58 I CA -0.975 60.322 61.300 -0.005 0.000 1.093 58 I CB 1.763 39.690 38.000 -0.122 0.000 1.267 58 I HN 0.328 nan 8.210 nan 0.000 0.431 59 A N 9.439 132.339 122.820 0.133 0.000 2.396 59 A HA 0.506 4.826 4.320 0.000 0.000 0.279 59 A C -2.320 175.399 177.584 0.225 0.000 1.165 59 A CA -1.103 51.015 52.037 0.134 0.000 0.824 59 A CB -0.579 18.463 19.000 0.070 0.000 1.100 59 A HN 0.589 nan 8.150 nan 0.000 0.516 60 P HA 0.174 nan 4.420 nan 0.000 0.272 60 P C 0.038 177.233 177.300 -0.175 0.000 1.223 60 P CA -0.032 62.909 63.100 -0.265 0.000 0.784 60 P CB 0.299 31.694 31.700 -0.509 0.000 0.923 61 T N 1.076 115.488 114.554 -0.236 0.000 2.926 61 T HA 0.132 4.482 4.350 0.000 0.000 0.307 61 T C 1.484 176.129 174.700 -0.092 0.000 1.059 61 T CA -0.487 61.565 62.100 -0.080 0.000 1.122 61 T CB 0.455 69.306 68.868 -0.029 0.000 0.972 61 T HN 0.273 nan 8.240 nan 0.000 0.545 62 R N 1.698 122.177 120.500 -0.035 0.000 2.119 62 R HA -0.177 4.163 4.340 0.000 0.000 0.246 62 R C 2.723 179.010 176.300 -0.023 0.000 1.146 62 R CA 1.754 57.841 56.100 -0.021 0.000 0.962 62 R CB -0.952 29.346 30.300 -0.003 0.000 0.863 62 R HN 0.834 nan 8.270 nan 0.000 0.442 63 A N 0.181 122.984 122.820 -0.027 0.000 1.972 63 A HA -0.096 4.224 4.320 0.000 0.000 0.219 63 A C 2.285 179.851 177.584 -0.030 0.000 1.169 63 A CA 1.466 53.490 52.037 -0.021 0.000 0.635 63 A CB -0.330 18.660 19.000 -0.017 0.000 0.810 63 A HN 0.142 nan 8.150 nan 0.000 0.446 64 V N -0.230 119.635 119.914 -0.082 0.000 2.346 64 V HA -0.147 3.973 4.120 0.000 0.000 0.244 64 V C 2.430 178.496 176.094 -0.047 0.000 1.037 64 V CA 1.324 63.556 62.300 -0.114 0.000 1.029 64 V CB -0.723 30.907 31.823 -0.322 0.000 0.663 64 V HN 0.537 nan 8.190 nan 0.000 0.454 65 L N 0.142 121.329 121.223 -0.060 0.000 2.046 65 L HA -0.203 4.137 4.340 0.000 0.000 0.208 65 L C 2.426 179.375 176.870 0.132 0.000 1.077 65 L CA 2.166 57.031 54.840 0.043 0.000 0.747 65 L CB -1.100 40.962 42.059 0.005 0.000 0.896 65 L HN 0.409 nan 8.230 nan 0.000 0.432 66 D N -0.398 120.039 120.400 0.062 0.000 2.170 66 D HA -0.244 4.396 4.640 0.000 0.000 0.193 66 D C 2.259 178.596 176.300 0.061 0.000 1.004 66 D CA 1.229 55.260 54.000 0.051 0.000 0.860 66 D CB 0.095 40.909 40.800 0.023 0.000 0.931 66 D HN 0.330 nan 8.370 nan 0.000 0.448 67 R N -0.448 120.101 120.500 0.081 0.000 2.100 67 R HA -0.052 4.288 4.340 0.000 0.000 0.220 67 R C 2.351 178.725 176.300 0.125 0.000 1.091 67 R CA 0.278 56.426 56.100 0.080 0.000 0.986 67 R CB -0.420 29.925 30.300 0.076 0.000 0.888 67 R HN 0.431 nan 8.270 nan 0.000 0.444 68 W N 2.266 123.557 121.300 -0.014 0.000 2.341 68 W HA -0.222 4.438 4.660 0.000 0.000 0.283 68 W C 0.734 177.255 176.519 0.003 0.000 1.215 68 W CA 1.200 58.543 57.345 -0.003 0.000 1.211 68 W CB 0.031 29.480 29.460 -0.018 0.000 1.131 68 W HN -0.020 nan 8.180 nan 0.000 0.552 69 R N 0.114 120.509 120.500 -0.174 0.000 2.276 69 R HA -0.042 4.298 4.340 0.000 0.000 0.196 69 R C 2.334 178.511 176.300 -0.205 0.000 0.961 69 R CA 1.437 57.370 56.100 -0.279 0.000 1.024 69 R CB -0.121 30.118 30.300 -0.102 0.000 0.940 69 R HN 0.120 nan 8.270 nan 0.000 0.480 70 S N -0.435 115.188 115.700 -0.129 0.000 2.506 70 S HA 0.079 4.549 4.470 0.000 0.000 0.219 70 S C 0.884 175.437 174.600 -0.078 0.000 1.031 70 S CA -0.229 57.921 58.200 -0.083 0.000 0.911 70 S CB -0.288 62.890 63.200 -0.036 0.000 0.812 70 S HN 0.072 nan 8.310 nan 0.000 0.497 71 V N 2.478 122.345 119.914 -0.079 0.000 2.790 71 V HA 0.099 4.219 4.120 0.000 0.000 0.304 71 V C 0.237 176.292 176.094 -0.066 0.000 1.142 71 V CA -0.373 61.902 62.300 -0.041 0.000 1.282 71 V CB -1.030 30.784 31.823 -0.015 0.000 0.877 71 V HN 0.450 nan 8.190 nan 0.000 0.504 72 N N 3.629 122.312 118.700 -0.029 0.000 2.414 72 N HA -0.004 4.736 4.740 0.000 0.000 0.268 72 N C 0.969 176.451 175.510 -0.047 0.000 1.286 72 N CA 0.655 53.683 53.050 -0.036 0.000 0.896 72 N CB 0.497 38.973 38.487 -0.018 0.000 1.093 72 N HN 0.911 nan 8.380 nan 0.000 0.480 73 K N 1.983 122.342 120.400 -0.068 0.000 2.071 73 K HA -0.347 3.973 4.320 0.000 0.000 0.217 73 K C 1.396 177.968 176.600 -0.046 0.000 1.054 73 K CA 1.692 57.937 56.287 -0.070 0.000 0.937 73 K CB -0.048 32.412 32.500 -0.066 0.000 0.719 73 K HN 0.622 nan 8.250 nan 0.000 0.454 74 Q N 0.070 119.843 119.800 -0.044 0.000 2.030 74 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 74 Q C 2.063 178.024 176.000 -0.066 0.000 0.986 74 Q CA 2.385 58.160 55.803 -0.047 0.000 0.843 74 Q CB -0.656 28.055 28.738 -0.044 0.000 0.904 74 Q HN 0.412 nan 8.270 nan 0.000 0.420 75 T N 0.726 115.243 114.554 -0.062 0.000 2.821 75 T HA -0.024 4.326 4.350 0.000 0.000 0.267 75 T C 1.762 176.421 174.700 -0.069 0.000 1.046 75 T CA 1.256 63.297 62.100 -0.099 0.000 1.139 75 T CB -0.343 68.503 68.868 -0.036 0.000 0.871 75 T HN 0.409 nan 8.240 nan 0.000 0.454 76 A N 1.419 124.249 122.820 0.017 0.000 1.908 76 A HA -0.127 4.193 4.320 0.000 0.000 0.218 76 A C 2.253 179.877 177.584 0.066 0.000 1.181 76 A CA 1.910 54.001 52.037 0.090 0.000 0.627 76 A CB -0.681 18.350 19.000 0.052 0.000 0.818 76 A HN 0.401 nan 8.150 nan 0.000 0.445 77 M N -0.037 119.566 119.600 0.006 0.000 2.067 77 M HA -0.116 4.364 4.480 0.000 0.000 0.260 77 M C 2.055 178.319 176.300 -0.059 0.000 1.069 77 M CA 2.436 57.734 55.300 -0.003 0.000 1.117 77 M CB -0.442 32.149 32.600 -0.015 0.000 1.334 77 M HN 0.443 nan 8.290 nan 0.000 0.407 78 K N -1.222 119.100 120.400 -0.130 0.000 2.077 78 K HA -0.291 4.029 4.320 0.000 0.000 0.213 78 K C 2.006 178.453 176.600 -0.254 0.000 1.051 78 K CA 2.186 58.346 56.287 -0.211 0.000 0.929 78 K CB -0.381 31.932 32.500 -0.312 0.000 0.715 78 K HN 0.494 nan 8.250 nan 0.000 0.451 79 H N 0.379 119.334 119.070 -0.191 0.000 2.307 79 H HA -0.033 4.523 4.556 0.000 0.000 0.303 79 H C 2.238 177.134 175.328 -0.719 0.000 1.073 79 H CA 1.619 57.411 56.048 -0.427 0.000 1.338 79 H CB -0.344 29.204 29.762 -0.356 0.000 1.389 79 H HN 0.194 nan 8.280 nan 0.000 0.503 80 L N 0.296 121.379 121.223 -0.233 0.000 2.081 80 L HA -0.194 4.146 4.340 0.000 0.000 0.212 80 L C 2.617 179.478 176.870 -0.014 0.000 1.080 80 L CA 0.716 55.528 54.840 -0.047 0.000 0.754 80 L CB -0.380 41.782 42.059 0.173 0.000 0.893 80 L HN 0.234 nan 8.230 nan 0.000 0.433 81 L N -0.788 120.408 121.223 -0.046 0.000 2.141 81 L HA -0.180 4.160 4.340 0.000 0.000 0.209 81 L C 2.758 179.623 176.870 -0.008 0.000 1.094 81 L CA 1.678 56.516 54.840 -0.004 0.000 0.763 81 L CB -0.516 41.531 42.059 -0.019 0.000 0.908 81 L HN 0.332 nan 8.230 nan 0.000 0.437 82 S N -0.506 115.142 115.700 -0.087 0.000 2.414 82 S HA -0.116 4.354 4.470 0.000 0.000 0.227 82 S C 1.927 176.573 174.600 0.076 0.000 1.022 82 S CA 0.522 58.699 58.200 -0.039 0.000 0.958 82 S CB -0.098 63.060 63.200 -0.071 0.000 0.797 82 S HN 0.263 nan 8.310 nan 0.000 0.493 83 F N 1.914 121.925 119.950 0.102 0.000 2.102 83 F HA 0.142 4.669 4.527 0.000 0.000 0.298 83 F C 2.376 178.240 175.800 0.106 0.000 1.105 83 F CA 0.919 58.983 58.000 0.108 0.000 1.239 83 F CB -0.998 38.080 39.000 0.129 0.000 0.991 83 F HN 0.196 nan 8.300 nan 0.000 0.474 84 K N 0.197 120.770 120.400 0.289 0.000 2.103 84 K HA -0.232 4.088 4.320 0.000 0.000 0.207 84 K C 2.148 178.824 176.600 0.126 0.000 1.048 84 K CA 1.559 57.955 56.287 0.183 0.000 0.930 84 K CB -0.151 32.428 32.500 0.132 0.000 0.716 84 K HN 0.077 nan 8.250 nan 0.000 0.444 85 K N 0.465 120.931 120.400 0.111 0.000 2.025 85 K HA -0.135 4.185 4.320 0.000 0.000 0.207 85 K C 1.938 178.590 176.600 0.086 0.000 1.049 85 K CA 1.314 57.648 56.287 0.078 0.000 0.933 85 K CB 0.170 32.705 32.500 0.059 0.000 0.714 85 K HN 0.037 nan 8.250 nan 0.000 0.438 86 E N 0.751 121.025 120.200 0.123 0.000 2.051 86 E HA -0.188 4.162 4.350 0.000 0.000 0.192 86 E C 2.045 178.697 176.600 0.086 0.000 0.991 86 E CA 0.988 57.456 56.400 0.113 0.000 0.799 86 E CB -0.210 29.587 29.700 0.160 0.000 0.748 86 E HN 0.340 nan 8.360 nan 0.000 0.449 87 L N 0.265 121.547 121.223 0.098 0.000 2.127 87 L HA -0.172 4.168 4.340 0.000 0.000 0.211 87 L C 2.422 179.305 176.870 0.022 0.000 1.089 87 L CA 1.271 56.137 54.840 0.043 0.000 0.757 87 L CB -0.748 41.331 42.059 0.032 0.000 0.899 87 L HN 0.208 nan 8.230 nan 0.000 0.434 88 G N -0.540 108.282 108.800 0.036 0.000 2.433 88 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 88 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 88 G C 1.515 176.426 174.900 0.018 0.000 1.186 88 G CA 1.275 46.389 45.100 0.024 0.000 0.779 88 G HN 0.339 nan 8.290 nan 0.000 0.543 89 T N 1.501 116.070 114.554 0.026 0.000 2.803 89 T HA -0.019 4.331 4.350 0.000 0.000 0.269 89 T C 2.301 177.009 174.700 0.013 0.000 1.052 89 T CA 0.734 62.846 62.100 0.020 0.000 1.136 89 T CB -0.107 68.776 68.868 0.026 0.000 0.864 89 T HN 0.110 nan 8.240 nan 0.000 0.467 90 L N 1.155 122.384 121.223 0.011 0.000 2.131 90 L HA -0.055 4.285 4.340 0.000 0.000 0.206 90 L C 2.968 179.832 176.870 -0.009 0.000 1.087 90 L CA 1.508 56.348 54.840 0.001 0.000 0.767 90 L CB -1.226 40.831 42.059 -0.003 0.000 0.917 90 L HN 0.460 nan 8.230 nan 0.000 0.441 91 T N -2.950 111.597 114.554 -0.012 0.000 2.732 91 T HA -0.178 4.172 4.350 0.000 0.000 0.261 91 T C 2.067 176.761 174.700 -0.010 0.000 1.040 91 T CA 1.355 63.444 62.100 -0.017 0.000 1.145 91 T CB -0.518 68.338 68.868 -0.020 0.000 0.866 91 T HN 0.149 nan 8.240 nan 0.000 0.427 92 S N 1.521 117.219 115.700 -0.004 0.000 2.402 92 S HA -0.130 4.340 4.470 0.000 0.000 0.233 92 S C 2.353 176.952 174.600 -0.002 0.000 1.030 92 S CA 1.367 59.566 58.200 -0.002 0.000 1.003 92 S CB -0.876 62.326 63.200 0.003 0.000 0.813 92 S HN 0.639 nan 8.310 nan 0.000 0.477 93 A N 1.702 124.521 122.820 -0.002 0.000 1.877 93 A HA 0.009 4.329 4.320 0.000 0.000 0.216 93 A C 2.017 179.598 177.584 -0.005 0.000 1.186 93 A CA 1.495 53.531 52.037 -0.002 0.000 0.620 93 A CB -0.662 18.338 19.000 -0.000 0.000 0.822 93 A HN 0.627 nan 8.150 nan 0.000 0.443 94 I N 0.131 120.696 120.570 -0.009 0.000 3.176 94 I HA -0.120 4.050 4.170 0.000 0.000 0.275 94 I C 1.816 177.926 176.117 -0.011 0.000 1.298 94 I CA 1.174 62.467 61.300 -0.011 0.000 1.445 94 I CB -0.948 37.042 38.000 -0.017 0.000 1.075 94 I HN 0.375 nan 8.210 nan 0.000 0.482 95 N N 1.051 119.746 118.700 -0.009 0.000 2.459 95 N HA -0.071 4.669 4.740 0.000 0.000 0.181 95 N C 1.008 176.515 175.510 -0.006 0.000 1.046 95 N CA 0.344 53.389 53.050 -0.008 0.000 0.904 95 N CB 0.303 38.786 38.487 -0.006 0.000 0.964 95 N HN 0.117 nan 8.380 nan 0.000 0.444 96 R N 0.000 120.497 120.500 -0.005 0.000 2.786 96 R HA 0.000 4.340 4.340 0.000 0.000 0.208 96 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 96 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535