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 2fpe_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSEQTHRAIF RFVPRHEDEL ELEVDDPLLV ELQAEDYWYE AYNXRTGARG DATA SEQUENCE VFPAYYAIEV TK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 -1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 0 S N -0.309 115.386 115.700 -0.007 0.000 2.526 0 S HA 0.431 4.900 4.470 -0.000 0.000 0.247 0 S C 0.144 174.765 174.600 0.035 0.000 1.076 0 S CA -0.473 57.724 58.200 -0.003 0.000 1.105 0 S CB 0.459 63.638 63.200 -0.036 0.000 0.793 0 S HN 0.313 nan 8.310 nan 0.000 0.458 1 E N 2.025 122.245 120.200 0.034 0.000 2.373 1 E HA 0.200 4.549 4.350 -0.000 0.000 0.263 1 E C 0.084 176.723 176.600 0.066 0.000 1.073 1 E CA -0.418 56.008 56.400 0.044 0.000 0.894 1 E CB 0.388 30.103 29.700 0.026 0.000 1.008 1 E HN 0.544 nan 8.360 nan 0.000 0.420 2 Q N 0.901 120.744 119.800 0.070 0.000 2.349 2 Q HA -0.024 4.315 4.340 -0.000 0.000 0.287 2 Q C 0.234 176.279 176.000 0.076 0.000 1.044 2 Q CA 0.815 56.671 55.803 0.087 0.000 0.918 2 Q CB 0.567 29.345 28.738 0.068 0.000 1.242 2 Q HN 0.812 nan 8.270 nan 0.000 0.405 3 T N -0.166 114.466 114.554 0.130 0.000 2.987 3 T HA 0.209 4.559 4.350 -0.000 0.000 0.248 3 T C -0.038 174.666 174.700 0.007 0.000 0.997 3 T CA 0.079 62.247 62.100 0.113 0.000 1.013 3 T CB 0.187 69.212 68.868 0.261 0.000 1.077 3 T HN 0.702 nan 8.240 nan 0.000 0.483 4 H N -0.119 118.992 119.070 0.067 0.000 2.943 4 H HA 0.847 5.402 4.556 -0.000 0.000 0.323 4 H C -0.994 174.373 175.328 0.065 0.000 1.296 4 H CA -1.002 55.099 56.048 0.088 0.000 1.155 4 H CB 1.527 31.396 29.762 0.179 0.000 1.882 4 H HN 0.165 nan 8.280 nan 0.000 0.553 5 R N 0.436 121.052 120.500 0.192 0.000 2.548 5 R HA 0.723 5.063 4.340 -0.000 0.000 0.280 5 R C -1.461 174.854 176.300 0.025 0.000 1.061 5 R CA -0.880 55.263 56.100 0.072 0.000 0.915 5 R CB 1.625 31.936 30.300 0.018 0.000 1.210 5 R HN 0.785 nan 8.270 nan 0.000 0.442 6 A N 4.561 127.356 122.820 -0.042 0.000 2.440 6 A HA 0.285 4.605 4.320 -0.000 0.000 0.251 6 A C 1.010 178.511 177.584 -0.138 0.000 1.089 6 A CA -0.384 51.587 52.037 -0.110 0.000 0.779 6 A CB -0.099 18.819 19.000 -0.136 0.000 1.022 6 A HN 0.846 nan 8.150 nan 0.000 0.492 7 I N -1.811 118.601 120.570 -0.265 0.000 4.181 7 I HA 0.477 4.647 4.170 -0.000 0.000 0.331 7 I C -0.853 174.921 176.117 -0.571 0.000 1.312 7 I CA -0.183 60.839 61.300 -0.463 0.000 1.146 7 I CB 0.252 37.837 38.000 -0.692 0.000 1.074 7 I HN 0.298 nan 8.210 nan 0.000 0.402 8 F N 1.389 121.272 119.950 -0.111 0.000 2.588 8 F HA 0.632 5.159 4.527 -0.001 0.000 0.314 8 F C 0.242 176.098 175.800 0.093 0.000 1.069 8 F CA -1.256 56.660 58.000 -0.140 0.000 0.931 8 F CB 1.060 39.705 39.000 -0.591 0.000 1.260 8 F HN -0.200 nan 8.300 nan 0.000 0.465 9 R N 1.587 122.292 120.500 0.342 0.000 2.442 9 R HA 0.393 4.733 4.340 -0.000 0.000 0.291 9 R C -1.776 174.820 176.300 0.494 0.000 1.069 9 R CA 0.158 56.438 56.100 0.300 0.000 1.022 9 R CB -0.085 30.325 30.300 0.183 0.000 0.976 9 R HN 0.482 nan 8.270 nan 0.000 0.443 10 F N 5.498 125.562 119.950 0.191 0.000 2.553 10 F HA 0.407 4.934 4.527 -0.001 0.000 0.335 10 F C -1.443 174.379 175.800 0.037 0.000 1.148 10 F CA -1.049 57.008 58.000 0.095 0.000 0.963 10 F CB 1.498 40.454 39.000 -0.074 0.000 1.217 10 F HN 0.240 nan 8.300 nan 0.000 0.441 11 V N 7.953 127.594 119.914 -0.456 0.000 2.328 11 V HA 0.367 4.487 4.120 -0.000 0.000 0.278 11 V C -2.040 173.642 176.094 -0.687 0.000 1.021 11 V CA -1.841 60.208 62.300 -0.418 0.000 0.838 11 V CB 0.971 32.677 31.823 -0.195 0.000 0.999 11 V HN 0.621 nan 8.190 nan 0.000 0.447 12 P HA 0.185 nan 4.420 nan 0.000 0.265 12 P C 0.454 177.593 177.300 -0.268 0.000 1.187 12 P CA 0.152 62.994 63.100 -0.430 0.000 0.766 12 P CB 0.653 32.254 31.700 -0.166 0.000 0.820 13 R N 0.747 121.116 120.500 -0.218 0.000 2.419 13 R HA 0.128 4.467 4.340 -0.000 0.000 0.235 13 R C -0.115 175.881 176.300 -0.507 0.000 0.899 13 R CA 0.026 55.920 56.100 -0.343 0.000 1.048 13 R CB 0.328 30.384 30.300 -0.407 0.000 1.182 13 R HN 0.673 nan 8.270 nan 0.000 0.544 14 H N -0.462 118.621 119.070 0.021 0.000 2.572 14 H HA 0.208 4.763 4.556 -0.000 0.000 0.359 14 H C 0.197 175.540 175.328 0.026 0.000 1.134 14 H CA -0.611 55.455 56.048 0.029 0.000 1.187 14 H CB 1.722 31.511 29.762 0.046 0.000 1.597 14 H HN -0.081 nan 8.280 nan 0.000 0.524 15 E N 1.059 121.329 120.200 0.116 0.000 2.333 15 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 15 E C 0.490 177.138 176.600 0.081 0.000 1.007 15 E CA 1.198 57.641 56.400 0.071 0.000 0.845 15 E CB 0.151 29.877 29.700 0.045 0.000 0.766 15 E HN 0.655 nan 8.360 nan 0.000 0.507 16 D N 0.718 121.174 120.400 0.093 0.000 2.350 16 D HA -0.031 4.608 4.640 -0.000 0.000 0.213 16 D C 0.236 176.617 176.300 0.136 0.000 1.031 16 D CA 0.111 54.155 54.000 0.073 0.000 0.861 16 D CB -0.117 40.684 40.800 0.002 0.000 0.926 16 D HN 0.114 nan 8.370 nan 0.000 0.520 17 E N -0.022 120.303 120.200 0.208 0.000 2.349 17 E HA 0.363 4.713 4.350 -0.000 0.000 0.262 17 E C -0.707 176.069 176.600 0.294 0.000 1.088 17 E CA -0.897 55.711 56.400 0.347 0.000 0.899 17 E CB 1.604 31.596 29.700 0.487 0.000 1.044 17 E HN 0.031 nan 8.360 nan 0.000 0.420 18 L N 1.915 123.382 121.223 0.407 0.000 2.287 18 L HA 0.216 4.555 4.340 -0.000 0.000 0.287 18 L C -0.305 176.742 176.870 0.296 0.000 1.022 18 L CA -0.216 54.806 54.840 0.304 0.000 0.814 18 L CB 1.272 43.538 42.059 0.344 0.000 1.217 18 L HN 0.489 nan 8.230 nan 0.000 0.420 19 E N 4.507 124.788 120.200 0.134 0.000 2.373 19 E HA 0.409 4.759 4.350 -0.000 0.000 0.267 19 E C -1.452 175.199 176.600 0.084 0.000 1.032 19 E CA -0.103 56.338 56.400 0.069 0.000 0.889 19 E CB 0.604 30.302 29.700 -0.002 0.000 0.984 19 E HN 0.667 nan 8.360 nan 0.000 0.425 20 L N 3.547 124.836 121.223 0.111 0.000 2.401 20 L HA 0.492 4.832 4.340 -0.000 0.000 0.266 20 L C -0.439 176.475 176.870 0.074 0.000 0.991 20 L CA -0.812 54.065 54.840 0.060 0.000 0.818 20 L CB 2.092 44.165 42.059 0.024 0.000 1.321 20 L HN 0.589 nan 8.230 nan 0.000 0.413 21 E N 1.317 121.535 120.200 0.030 0.000 2.238 21 E HA 0.392 4.742 4.350 -0.000 0.000 0.267 21 E C -0.999 175.613 176.600 0.020 0.000 0.887 21 E CA -1.004 55.417 56.400 0.035 0.000 0.769 21 E CB 3.113 32.821 29.700 0.014 0.000 1.187 21 E HN 0.206 nan 8.360 nan 0.000 0.416 22 V N 2.877 122.808 119.914 0.029 0.000 2.681 22 V HA -0.141 3.979 4.120 -0.000 0.000 0.306 22 V C 0.863 176.945 176.094 -0.019 0.000 1.077 22 V CA 1.566 63.865 62.300 -0.001 0.000 1.224 22 V CB 0.027 31.854 31.823 0.007 0.000 0.879 22 V HN 1.011 nan 8.190 nan 0.000 0.494 23 D N 1.369 121.744 120.400 -0.040 0.000 2.876 23 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 23 D C 0.036 176.321 176.300 -0.025 0.000 1.014 23 D CA 1.159 55.139 54.000 -0.034 0.000 1.012 23 D CB -0.783 40.002 40.800 -0.024 0.000 1.080 23 D HN 0.757 nan 8.370 nan 0.000 0.438 24 D N 1.174 121.556 120.400 -0.030 0.000 2.450 24 D HA 0.161 4.800 4.640 -0.000 0.000 0.247 24 D C -2.108 174.181 176.300 -0.017 0.000 1.162 24 D CA -0.587 53.395 54.000 -0.030 0.000 0.879 24 D CB 0.720 41.492 40.800 -0.046 0.000 1.163 24 D HN 0.227 nan 8.370 nan 0.000 0.472 25 P HA 0.200 nan 4.420 nan 0.000 0.281 25 P C -0.675 176.650 177.300 0.041 0.000 1.252 25 P CA -0.256 62.860 63.100 0.026 0.000 0.778 25 P CB 0.912 32.628 31.700 0.026 0.000 0.895 26 L N 3.025 124.308 121.223 0.101 0.000 2.354 26 L HA 0.572 4.912 4.340 -0.000 0.000 0.264 26 L C 0.014 177.008 176.870 0.208 0.000 1.008 26 L CA -1.078 53.849 54.840 0.145 0.000 0.819 26 L CB 2.504 44.672 42.059 0.181 0.000 1.339 26 L HN 0.251 nan 8.230 nan 0.000 0.420 27 L N 2.632 123.995 121.223 0.233 0.000 2.324 27 L HA 0.490 4.830 4.340 -0.000 0.000 0.274 27 L C -0.985 175.991 176.870 0.176 0.000 1.012 27 L CA -0.633 54.339 54.840 0.221 0.000 0.859 27 L CB 1.469 43.681 42.059 0.254 0.000 1.224 27 L HN 0.333 nan 8.230 nan 0.000 0.429 28 V N 5.095 125.069 119.914 0.100 0.000 2.408 28 V HA 0.154 4.274 4.120 -0.000 0.000 0.267 28 V C 0.935 176.992 176.094 -0.062 0.000 1.047 28 V CA -0.265 61.993 62.300 -0.069 0.000 0.937 28 V CB 1.124 32.662 31.823 -0.476 0.000 0.999 28 V HN 0.745 nan 8.190 nan 0.000 0.472 29 E N 3.055 123.232 120.200 -0.039 0.000 2.190 29 E HA 0.101 4.451 4.350 -0.000 0.000 0.191 29 E C 0.054 176.607 176.600 -0.079 0.000 0.978 29 E CA 0.548 56.927 56.400 -0.036 0.000 0.839 29 E CB 0.618 30.315 29.700 -0.004 0.000 0.787 29 E HN 0.484 nan 8.360 nan 0.000 0.473 30 L N 0.718 121.869 121.223 -0.119 0.000 2.470 30 L HA 0.250 4.589 4.340 -0.000 0.000 0.268 30 L C -1.378 175.367 176.870 -0.209 0.000 0.964 30 L CA -0.244 54.517 54.840 -0.131 0.000 0.839 30 L CB 2.111 44.129 42.059 -0.068 0.000 1.276 30 L HN -0.256 nan 8.230 nan 0.000 0.403 31 Q N 4.461 124.119 119.800 -0.237 0.000 2.563 31 Q HA 0.655 4.994 4.340 -0.000 0.000 0.232 31 Q C -0.033 175.923 176.000 -0.072 0.000 1.106 31 Q CA -0.516 55.135 55.803 -0.253 0.000 0.913 31 Q CB 1.304 29.822 28.738 -0.367 0.000 1.175 31 Q HN 0.829 nan 8.270 nan 0.000 0.540 32 A N 2.013 124.839 122.820 0.010 0.000 2.466 32 A HA -0.011 4.308 4.320 -0.000 0.000 0.238 32 A C 0.833 178.422 177.584 0.010 0.000 1.074 32 A CA -0.075 51.975 52.037 0.023 0.000 0.774 32 A CB 0.388 19.428 19.000 0.067 0.000 1.015 32 A HN 0.788 nan 8.150 nan 0.000 0.498 33 E N 0.383 120.586 120.200 0.006 0.000 2.204 33 E HA -0.184 4.165 4.350 -0.000 0.000 0.195 33 E C 0.321 176.980 176.600 0.098 0.000 0.990 33 E CA 1.241 57.639 56.400 -0.004 0.000 0.821 33 E CB -0.066 29.647 29.700 0.022 0.000 0.750 33 E HN 0.842 nan 8.360 nan 0.000 0.477 34 D N -0.696 119.822 120.400 0.197 0.000 2.352 34 D HA -0.126 4.514 4.640 -0.000 0.000 0.236 34 D C -0.528 176.122 176.300 0.583 0.000 1.148 34 D CA -0.339 53.889 54.000 0.380 0.000 0.844 34 D CB -0.532 40.443 40.800 0.290 0.000 0.933 34 D HN 0.160 nan 8.370 nan 0.000 0.507 35 Y N -2.548 117.837 120.300 0.142 0.000 4.272 35 Y HA -0.199 4.350 4.550 -0.001 0.000 0.232 35 Y C -0.626 175.198 175.900 -0.127 0.000 1.149 35 Y CA 0.075 58.182 58.100 0.012 0.000 1.961 35 Y CB -2.601 35.857 38.460 -0.004 0.000 1.611 35 Y HN 0.183 nan 8.280 nan 0.000 0.682 36 W N -0.531 120.757 121.300 -0.021 0.000 2.666 36 W HA 0.663 5.323 4.660 -0.000 0.000 0.334 36 W C -0.361 176.093 176.519 -0.108 0.000 1.051 36 W CA -0.924 56.330 57.345 -0.151 0.000 1.224 36 W CB 0.789 30.189 29.460 -0.100 0.000 1.405 36 W HN -0.217 nan 8.180 nan 0.000 0.513 37 Y N 1.797 121.858 120.300 -0.398 0.000 2.361 37 Y HA 0.342 4.892 4.550 -0.001 0.000 0.332 37 Y C 0.354 176.012 175.900 -0.403 0.000 1.101 37 Y CA -2.031 55.735 58.100 -0.558 0.000 1.137 37 Y CB 1.234 39.050 38.460 -1.074 0.000 1.207 37 Y HN 0.336 nan 8.280 nan 0.000 0.463 38 E N 2.114 122.275 120.200 -0.066 0.000 2.145 38 E HA 0.742 5.092 4.350 -0.000 0.000 0.270 38 E C -0.902 175.718 176.600 0.032 0.000 0.906 38 E CA -0.723 55.680 56.400 0.006 0.000 0.761 38 E CB 1.898 31.601 29.700 0.004 0.000 1.116 38 E HN 0.653 nan 8.360 nan 0.000 0.408 39 A N 2.883 125.791 122.820 0.146 0.000 2.568 39 A HA 0.558 4.878 4.320 -0.000 0.000 0.291 39 A C -2.084 175.668 177.584 0.279 0.000 1.159 39 A CA -0.722 51.443 52.037 0.213 0.000 0.679 39 A CB 1.261 20.447 19.000 0.310 0.000 1.285 39 A HN 0.571 nan 8.150 nan 0.000 0.428 40 Y N 1.849 122.227 120.300 0.130 0.000 2.341 40 Y HA 0.541 5.091 4.550 -0.000 0.000 0.338 40 Y C 0.072 176.038 175.900 0.111 0.000 0.965 40 Y CA -0.914 57.249 58.100 0.105 0.000 1.108 40 Y CB 1.184 39.687 38.460 0.072 0.000 1.180 40 Y HN 0.821 nan 8.280 nan 0.000 0.458 44 T N -2.486 111.998 114.554 -0.117 0.000 3.037 44 T HA 0.271 4.621 4.350 -0.000 0.000 0.251 44 T C 1.383 176.027 174.700 -0.092 0.000 1.079 44 T CA 1.075 63.125 62.100 -0.083 0.000 1.067 44 T CB 0.934 69.763 68.868 -0.065 0.000 0.948 44 T HN 0.607 nan 8.240 nan 0.000 0.496 45 G N 1.441 110.100 108.800 -0.234 0.000 2.162 45 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.260 45 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.260 45 G C 0.314 175.202 174.900 -0.020 0.000 0.976 45 G CA 0.067 45.083 45.100 -0.141 0.000 0.655 45 G HN 1.186 nan 8.290 nan 0.000 0.533 46 A N -0.348 122.411 122.820 -0.102 0.000 2.304 46 A HA 0.866 5.186 4.320 -0.000 0.000 0.271 46 A C 0.641 178.271 177.584 0.076 0.000 1.091 46 A CA -0.046 52.006 52.037 0.024 0.000 0.812 46 A CB 0.594 19.605 19.000 0.017 0.000 1.056 46 A HN 0.530 nan 8.150 nan 0.000 0.489 47 R N -0.461 120.129 120.500 0.152 0.000 2.807 47 R HA 0.733 5.073 4.340 -0.000 0.000 0.276 47 R C -0.030 176.368 176.300 0.163 0.000 0.979 47 R CA -0.084 56.133 56.100 0.194 0.000 0.928 47 R CB 2.422 32.845 30.300 0.206 0.000 1.191 47 R HN 1.248 nan 8.270 nan 0.000 0.471 48 G N 0.124 109.037 108.800 0.189 0.000 2.317 48 G HA2 0.310 4.270 3.960 -0.000 0.000 0.293 48 G HA3 0.310 4.270 3.960 -0.000 0.000 0.293 48 G C -1.517 173.527 174.900 0.241 0.000 1.287 48 G CA -0.352 44.864 45.100 0.193 0.000 0.850 48 G HN 0.540 nan 8.290 nan 0.000 0.515 49 V N -1.527 118.545 119.914 0.264 0.000 2.881 49 V HA 1.009 5.128 4.120 -0.000 0.000 0.316 49 V C -0.397 176.005 176.094 0.513 0.000 1.070 49 V CA -0.766 61.706 62.300 0.287 0.000 0.976 49 V CB 1.237 33.172 31.823 0.186 0.000 1.038 49 V HN 1.982 nan 8.190 nan 0.000 0.446 50 F N 0.011 120.149 119.950 0.312 0.000 2.693 50 F HA 0.924 5.451 4.527 -0.000 0.000 0.309 50 F C -3.340 172.161 175.800 -0.498 0.000 1.129 50 F CA -2.835 55.079 58.000 -0.145 0.000 0.948 50 F CB 0.960 39.776 39.000 -0.307 0.000 1.315 50 F HN 0.344 nan 8.300 nan 0.000 0.447 51 P HA 0.216 nan 4.420 nan 0.000 0.267 51 P C 0.372 177.368 177.300 -0.506 0.000 1.209 51 P CA 0.625 63.144 63.100 -0.968 0.000 0.763 51 P CB 1.185 32.335 31.700 -0.917 0.000 0.816 52 A N 3.671 126.036 122.820 -0.759 0.000 1.903 52 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 52 A C 1.397 178.598 177.584 -0.638 0.000 1.191 52 A CA 1.842 53.146 52.037 -1.221 0.000 0.638 52 A CB -1.942 16.393 19.000 -1.108 0.000 0.823 52 A HN 0.598 nan 8.150 nan 0.000 0.451 53 Y N -2.425 117.815 120.300 -0.101 0.000 2.680 53 Y HA -0.078 4.472 4.550 -0.001 0.000 0.303 53 Y C 1.397 177.419 175.900 0.203 0.000 1.166 53 Y CA 0.623 58.770 58.100 0.077 0.000 1.344 53 Y CB -0.471 38.042 38.460 0.089 0.000 1.002 53 Y HN 0.436 nan 8.280 nan 0.000 0.537 54 Y N -0.441 119.947 120.300 0.147 0.000 2.490 54 Y HA 0.412 4.961 4.550 -0.000 0.000 0.281 54 Y C 0.973 176.856 175.900 -0.028 0.000 1.174 54 Y CA -0.304 57.886 58.100 0.151 0.000 1.295 54 Y CB -0.065 38.389 38.460 -0.010 0.000 1.062 54 Y HN -0.021 nan 8.280 nan 0.000 0.522 55 A N -0.015 122.908 122.820 0.172 0.000 2.556 55 A HA 0.732 5.052 4.320 -0.000 0.000 0.294 55 A C -1.191 176.515 177.584 0.203 0.000 1.091 55 A CA -0.714 51.420 52.037 0.162 0.000 0.704 55 A CB 0.970 20.181 19.000 0.352 0.000 1.300 55 A HN 0.131 nan 8.150 nan 0.000 0.406 56 I N -1.797 118.870 120.570 0.161 0.000 2.797 56 I HA 0.714 4.884 4.170 -0.000 0.000 0.307 56 I C -0.134 176.041 176.117 0.097 0.000 1.033 56 I CA -0.664 60.710 61.300 0.122 0.000 1.071 56 I CB 1.688 39.694 38.000 0.010 0.000 1.255 56 I HN 0.694 nan 8.210 nan 0.000 0.445 57 E N 3.035 123.201 120.200 -0.057 0.000 2.259 57 E HA 0.464 4.814 4.350 -0.000 0.000 0.281 57 E C -0.664 175.802 176.600 -0.222 0.000 1.027 57 E CA -0.934 55.224 56.400 -0.402 0.000 0.838 57 E CB 1.286 30.779 29.700 -0.346 0.000 1.066 57 E HN 0.688 nan 8.360 nan 0.000 0.401 58 V N 2.294 122.071 119.914 -0.227 0.000 2.583 58 V HA 0.226 4.346 4.120 -0.000 0.000 0.287 58 V C 0.754 176.787 176.094 -0.102 0.000 1.051 58 V CA 0.169 62.402 62.300 -0.111 0.000 1.010 58 V CB 1.191 32.974 31.823 -0.068 0.000 0.988 58 V HN 0.839 nan 8.190 nan 0.000 0.478 59 T N 0.369 114.884 114.554 -0.065 0.000 3.145 59 T HA 0.233 4.583 4.350 -0.000 0.000 0.255 59 T C 0.542 175.221 174.700 -0.036 0.000 1.039 59 T CA -0.137 61.932 62.100 -0.051 0.000 0.928 59 T CB -0.477 68.367 68.868 -0.039 0.000 1.029 59 T HN 0.968 nan 8.240 nan 0.000 0.554 60 K N 0.000 120.380 120.400 -0.033 0.000 0.000 60 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 60 K CA 0.000 56.274 56.287 -0.021 0.000 0.000 60 K CB 0.000 32.490 32.500 -0.016 0.000 0.000 60 K HN 0.000 nan 8.250 nan 0.000 0.000