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_B 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 0.000 174.890 174.900 -0.017 0.000 0.946 -1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 0 S N 0.144 115.837 115.700 -0.013 0.000 3.285 0 S HA -0.113 4.357 4.470 -0.000 0.000 0.787 0 S C -0.263 174.330 174.600 -0.011 0.000 0.607 0 S CA 0.822 59.014 58.200 -0.012 0.000 1.506 0 S CB -0.908 62.278 63.200 -0.024 0.000 1.010 0 S HN 1.176 nan 8.310 nan 0.000 0.914 1 E N 1.853 122.054 120.200 0.001 0.000 2.447 1 E HA 0.436 4.786 4.350 -0.000 0.000 0.258 1 E C -0.323 176.293 176.600 0.026 0.000 0.916 1 E CA -0.859 55.545 56.400 0.006 0.000 0.846 1 E CB 1.186 30.887 29.700 0.002 0.000 1.517 1 E HN 0.719 nan 8.360 nan 0.000 0.418 2 Q N 0.155 119.973 119.800 0.030 0.000 2.349 2 Q HA -0.002 4.338 4.340 -0.000 0.000 0.287 2 Q C 0.301 176.331 176.000 0.051 0.000 1.044 2 Q CA 1.043 56.878 55.803 0.053 0.000 0.918 2 Q CB 0.631 29.394 28.738 0.042 0.000 1.242 2 Q HN 0.687 nan 8.270 nan 0.000 0.405 3 T N -0.405 114.212 114.554 0.105 0.000 2.964 3 T HA 0.199 4.549 4.350 -0.000 0.000 0.250 3 T C -0.037 174.615 174.700 -0.080 0.000 0.982 3 T CA -0.003 62.138 62.100 0.068 0.000 0.959 3 T CB 0.220 69.221 68.868 0.222 0.000 1.141 3 T HN 0.672 nan 8.240 nan 0.000 0.494 4 H N 0.089 119.201 119.070 0.070 0.000 2.959 4 H HA 0.875 5.431 4.556 -0.000 0.000 0.296 4 H C -1.063 174.309 175.328 0.073 0.000 1.421 4 H CA -0.985 55.120 56.048 0.095 0.000 1.206 4 H CB 1.503 31.378 29.762 0.187 0.000 1.891 4 H HN 0.201 nan 8.280 nan 0.000 0.573 5 R N 0.307 120.929 120.500 0.204 0.000 2.548 5 R HA 0.734 5.074 4.340 -0.000 0.000 0.280 5 R C -1.552 174.767 176.300 0.031 0.000 1.061 5 R CA -0.650 55.498 56.100 0.080 0.000 0.915 5 R CB 1.458 31.774 30.300 0.027 0.000 1.210 5 R HN 0.826 nan 8.270 nan 0.000 0.442 6 A N 4.658 127.458 122.820 -0.032 0.000 2.440 6 A HA 0.326 4.646 4.320 -0.000 0.000 0.251 6 A C 0.937 178.434 177.584 -0.146 0.000 1.089 6 A CA -0.309 51.663 52.037 -0.108 0.000 0.779 6 A CB -0.213 18.710 19.000 -0.128 0.000 1.022 6 A HN 0.900 nan 8.150 nan 0.000 0.492 7 I N -1.923 118.469 120.570 -0.297 0.000 4.288 7 I HA 0.473 4.643 4.170 -0.000 0.000 0.331 7 I C -0.870 174.906 176.117 -0.567 0.000 1.322 7 I CA -0.205 60.800 61.300 -0.492 0.000 1.149 7 I CB 0.278 37.833 38.000 -0.742 0.000 1.112 7 I HN 0.292 nan 8.210 nan 0.000 0.403 8 F N 1.405 121.286 119.950 -0.114 0.000 2.576 8 F HA 0.630 5.157 4.527 -0.000 0.000 0.313 8 F C 0.253 176.098 175.800 0.076 0.000 1.078 8 F CA -1.346 56.567 58.000 -0.146 0.000 0.921 8 F CB 1.043 39.699 39.000 -0.572 0.000 1.232 8 F HN -0.201 nan 8.300 nan 0.000 0.459 9 R N 1.644 122.338 120.500 0.323 0.000 2.449 9 R HA 0.341 4.681 4.340 -0.000 0.000 0.296 9 R C -1.713 174.880 176.300 0.488 0.000 1.047 9 R CA 0.232 56.508 56.100 0.293 0.000 1.018 9 R CB -0.186 30.223 30.300 0.180 0.000 0.962 9 R HN 0.481 nan 8.270 nan 0.000 0.428 10 F N 5.653 125.732 119.950 0.215 0.000 2.496 10 F HA 0.392 4.919 4.527 0.000 0.000 0.341 10 F C -1.387 174.451 175.800 0.063 0.000 1.134 10 F CA -1.067 57.019 58.000 0.144 0.000 0.968 10 F CB 1.409 40.421 39.000 0.020 0.000 1.205 10 F HN 0.232 nan 8.300 nan 0.000 0.436 11 V N 7.940 127.629 119.914 -0.375 0.000 2.333 11 V HA 0.364 4.484 4.120 -0.000 0.000 0.274 11 V C -2.019 173.695 176.094 -0.633 0.000 1.028 11 V CA -1.789 60.292 62.300 -0.364 0.000 0.851 11 V CB 0.880 32.601 31.823 -0.170 0.000 1.000 11 V HN 0.617 nan 8.190 nan 0.000 0.456 12 P HA 0.221 nan 4.420 nan 0.000 0.266 12 P C 0.451 177.565 177.300 -0.311 0.000 1.195 12 P CA 0.055 62.884 63.100 -0.452 0.000 0.768 12 P CB 0.738 32.325 31.700 -0.188 0.000 0.838 13 R N 0.579 120.881 120.500 -0.329 0.000 2.394 13 R HA 0.123 4.463 4.340 -0.000 0.000 0.220 13 R C -0.048 175.914 176.300 -0.563 0.000 0.887 13 R CA 0.062 55.887 56.100 -0.458 0.000 1.034 13 R CB 0.276 30.219 30.300 -0.595 0.000 1.179 13 R HN 0.681 nan 8.270 nan 0.000 0.561 14 H N -0.581 118.490 119.070 0.002 0.000 2.569 14 H HA 0.148 4.704 4.556 0.000 0.000 0.357 14 H C 0.329 175.661 175.328 0.007 0.000 1.153 14 H CA -0.617 55.438 56.048 0.010 0.000 1.193 14 H CB 2.074 31.849 29.762 0.023 0.000 1.602 14 H HN -0.090 nan 8.280 nan 0.000 0.523 15 E N 1.324 121.590 120.200 0.110 0.000 2.130 15 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 15 E C 0.754 177.387 176.600 0.056 0.000 0.998 15 E CA 1.813 58.247 56.400 0.056 0.000 0.806 15 E CB 0.147 29.868 29.700 0.034 0.000 0.738 15 E HN 0.809 nan 8.360 nan 0.000 0.459 16 D N -0.111 120.325 120.400 0.060 0.000 2.349 16 D HA -0.037 4.603 4.640 -0.000 0.000 0.224 16 D C -0.080 176.278 176.300 0.096 0.000 1.029 16 D CA 0.157 54.178 54.000 0.035 0.000 0.879 16 D CB -0.247 40.533 40.800 -0.034 0.000 0.906 16 D HN 0.207 nan 8.370 nan 0.000 0.528 17 E N -0.094 120.211 120.200 0.175 0.000 2.349 17 E HA 0.351 4.701 4.350 -0.000 0.000 0.265 17 E C -0.725 176.034 176.600 0.266 0.000 1.064 17 E CA -0.957 55.632 56.400 0.316 0.000 0.886 17 E CB 1.624 31.590 29.700 0.443 0.000 1.036 17 E HN 0.027 nan 8.360 nan 0.000 0.413 18 L N 2.195 123.651 121.223 0.389 0.000 2.272 18 L HA 0.194 4.534 4.340 -0.000 0.000 0.289 18 L C -0.263 176.788 176.870 0.303 0.000 1.032 18 L CA -0.147 54.872 54.840 0.298 0.000 0.810 18 L CB 1.117 43.381 42.059 0.342 0.000 1.205 18 L HN 0.484 nan 8.230 nan 0.000 0.422 19 E N 4.654 124.944 120.200 0.149 0.000 2.384 19 E HA 0.383 4.733 4.350 -0.000 0.000 0.266 19 E C -1.443 175.224 176.600 0.112 0.000 1.012 19 E CA -0.099 56.357 56.400 0.093 0.000 0.901 19 E CB 0.572 30.286 29.700 0.023 0.000 0.967 19 E HN 0.666 nan 8.360 nan 0.000 0.435 20 L N 3.766 125.075 121.223 0.143 0.000 2.386 20 L HA 0.483 4.823 4.340 -0.000 0.000 0.271 20 L C -0.292 176.638 176.870 0.100 0.000 0.993 20 L CA -0.972 53.922 54.840 0.089 0.000 0.819 20 L CB 1.927 44.012 42.059 0.043 0.000 1.294 20 L HN 0.508 nan 8.230 nan 0.000 0.414 21 E N 1.665 121.899 120.200 0.057 0.000 2.212 21 E HA 0.351 4.701 4.350 -0.000 0.000 0.268 21 E C -0.792 175.832 176.600 0.040 0.000 0.902 21 E CA -0.856 55.578 56.400 0.056 0.000 0.779 21 E CB 2.987 32.711 29.700 0.039 0.000 1.172 21 E HN 0.202 nan 8.360 nan 0.000 0.409 22 V N 2.959 122.900 119.914 0.045 0.000 2.681 22 V HA -0.148 3.972 4.120 -0.000 0.000 0.306 22 V C 0.842 176.934 176.094 -0.003 0.000 1.077 22 V CA 1.109 63.419 62.300 0.016 0.000 1.224 22 V CB -0.178 31.660 31.823 0.025 0.000 0.879 22 V HN 0.877 nan 8.190 nan 0.000 0.494 23 D N 1.380 121.764 120.400 -0.026 0.000 3.070 23 D HA -0.143 4.497 4.640 -0.000 0.000 0.210 23 D C 0.002 176.299 176.300 -0.006 0.000 1.103 23 D CA 1.094 55.082 54.000 -0.021 0.000 0.980 23 D CB -0.704 40.089 40.800 -0.012 0.000 1.100 23 D HN 0.791 nan 8.370 nan 0.000 0.423 24 D N 0.642 121.039 120.400 -0.006 0.000 2.425 24 D HA 0.157 4.797 4.640 -0.000 0.000 0.247 24 D C -2.090 174.221 176.300 0.018 0.000 1.147 24 D CA -0.748 53.256 54.000 0.007 0.000 0.879 24 D CB 0.677 41.478 40.800 0.002 0.000 1.179 24 D HN 0.177 nan 8.370 nan 0.000 0.456 25 P HA 0.171 nan 4.420 nan 0.000 0.276 25 P C -0.661 176.688 177.300 0.082 0.000 1.235 25 P CA -0.178 62.954 63.100 0.053 0.000 0.772 25 P CB 0.826 32.552 31.700 0.043 0.000 0.871 26 L N 3.373 124.669 121.223 0.121 0.000 2.370 26 L HA 0.565 4.905 4.340 -0.000 0.000 0.266 26 L C 0.105 177.097 176.870 0.203 0.000 1.002 26 L CA -1.039 53.905 54.840 0.173 0.000 0.818 26 L CB 2.526 44.710 42.059 0.208 0.000 1.325 26 L HN 0.264 nan 8.230 nan 0.000 0.418 27 L N 3.103 124.456 121.223 0.216 0.000 2.353 27 L HA 0.496 4.836 4.340 -0.000 0.000 0.270 27 L C -1.013 175.980 176.870 0.205 0.000 1.003 27 L CA -0.596 54.363 54.840 0.198 0.000 0.862 27 L CB 1.436 43.595 42.059 0.166 0.000 1.221 27 L HN 0.328 nan 8.230 nan 0.000 0.430 28 V N 5.090 125.091 119.914 0.146 0.000 2.432 28 V HA 0.149 4.269 4.120 -0.000 0.000 0.271 28 V C 0.759 176.842 176.094 -0.018 0.000 1.046 28 V CA -0.058 62.232 62.300 -0.016 0.000 0.945 28 V CB 1.260 32.860 31.823 -0.371 0.000 0.992 28 V HN 0.825 nan 8.190 nan 0.000 0.471 29 E N 4.083 124.276 120.200 -0.013 0.000 2.140 29 E HA 0.155 4.505 4.350 -0.000 0.000 0.191 29 E C 0.005 176.564 176.600 -0.069 0.000 0.973 29 E CA 0.349 56.748 56.400 -0.001 0.000 0.829 29 E CB 0.448 30.170 29.700 0.037 0.000 0.781 29 E HN 0.444 nan 8.360 nan 0.000 0.466 30 L N 0.201 121.344 121.223 -0.134 0.000 2.472 30 L HA 0.248 4.588 4.340 -0.000 0.000 0.260 30 L C -1.745 174.969 176.870 -0.260 0.000 0.963 30 L CA -0.407 54.339 54.840 -0.156 0.000 0.829 30 L CB 2.237 44.238 42.059 -0.095 0.000 1.348 30 L HN -0.230 nan 8.230 nan 0.000 0.408 31 Q N 3.973 123.617 119.800 -0.259 0.000 2.706 31 Q HA 0.640 4.980 4.340 -0.000 0.000 0.250 31 Q C 0.045 175.987 176.000 -0.096 0.000 1.120 31 Q CA -0.539 55.103 55.803 -0.269 0.000 0.972 31 Q CB 1.227 29.768 28.738 -0.328 0.000 1.173 31 Q HN 0.841 nan 8.270 nan 0.000 0.522 32 A N 1.531 124.329 122.820 -0.037 0.000 2.583 32 A HA -0.142 4.178 4.320 -0.000 0.000 0.231 32 A C 1.320 178.852 177.584 -0.086 0.000 1.065 32 A CA 0.516 52.532 52.037 -0.034 0.000 0.760 32 A CB 0.305 19.317 19.000 0.019 0.000 1.001 32 A HN 0.854 nan 8.150 nan 0.000 0.509 33 E N 0.696 120.840 120.200 -0.094 0.000 2.153 33 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 33 E C 0.354 176.860 176.600 -0.157 0.000 0.988 33 E CA 1.274 57.584 56.400 -0.150 0.000 0.811 33 E CB -0.337 29.317 29.700 -0.076 0.000 0.746 33 E HN 0.759 nan 8.360 nan 0.000 0.466 34 D N -0.260 120.149 120.400 0.015 0.000 2.323 34 D HA -0.146 4.494 4.640 -0.000 0.000 0.239 34 D C -0.522 176.015 176.300 0.395 0.000 1.129 34 D CA -0.382 53.744 54.000 0.210 0.000 0.865 34 D CB -0.781 40.150 40.800 0.218 0.000 0.913 34 D HN 0.328 nan 8.370 nan 0.000 0.517 35 Y N -2.564 117.811 120.300 0.124 0.000 4.032 35 Y HA -0.203 4.346 4.550 -0.000 0.000 0.230 35 Y C -0.601 175.203 175.900 -0.161 0.000 1.202 35 Y CA 0.139 58.227 58.100 -0.020 0.000 1.878 35 Y CB -2.454 35.978 38.460 -0.047 0.000 1.586 35 Y HN 0.154 nan 8.280 nan 0.000 0.673 36 W N -0.518 120.736 121.300 -0.077 0.000 2.689 36 W HA 0.665 5.325 4.660 -0.000 0.000 0.340 36 W C -0.433 176.009 176.519 -0.128 0.000 1.060 36 W CA -0.921 56.311 57.345 -0.187 0.000 1.218 36 W CB 0.778 30.157 29.460 -0.135 0.000 1.410 36 W HN -0.209 nan 8.180 nan 0.000 0.528 37 Y N 1.790 121.820 120.300 -0.451 0.000 2.387 37 Y HA 0.345 4.895 4.550 -0.000 0.000 0.336 37 Y C 0.271 175.895 175.900 -0.461 0.000 1.067 37 Y CA -2.051 55.681 58.100 -0.613 0.000 1.114 37 Y CB 1.293 39.074 38.460 -1.131 0.000 1.208 37 Y HN 0.341 nan 8.280 nan 0.000 0.458 38 E N 2.250 122.376 120.200 -0.123 0.000 2.145 38 E HA 0.765 5.115 4.350 -0.000 0.000 0.270 38 E C -0.916 175.657 176.600 -0.045 0.000 0.906 38 E CA -0.763 55.598 56.400 -0.065 0.000 0.761 38 E CB 1.900 31.561 29.700 -0.066 0.000 1.116 38 E HN 0.653 nan 8.360 nan 0.000 0.408 39 A N 2.889 125.727 122.820 0.029 0.000 2.557 39 A HA 0.600 4.920 4.320 -0.000 0.000 0.292 39 A C -1.995 175.602 177.584 0.022 0.000 1.139 39 A CA -0.739 51.350 52.037 0.088 0.000 0.665 39 A CB 0.932 20.078 19.000 0.244 0.000 1.285 39 A HN 0.510 nan 8.150 nan 0.000 0.433 40 Y N 1.234 121.612 120.300 0.130 0.000 2.341 40 Y HA 0.437 4.987 4.550 -0.000 0.000 0.337 40 Y C 0.795 176.761 175.900 0.109 0.000 1.014 40 Y CA -0.193 57.970 58.100 0.106 0.000 1.111 40 Y CB 1.550 40.054 38.460 0.073 0.000 1.194 40 Y HN 0.805 nan 8.280 nan 0.000 0.462 44 T N -2.375 112.215 114.554 0.060 0.000 3.051 44 T HA 0.268 4.618 4.350 -0.000 0.000 0.255 44 T C 1.458 176.203 174.700 0.075 0.000 1.085 44 T CA 1.280 63.416 62.100 0.060 0.000 1.109 44 T CB 0.829 69.733 68.868 0.059 0.000 0.921 44 T HN 0.644 nan 8.240 nan 0.000 0.488 45 G N 1.454 110.314 108.800 0.100 0.000 2.199 45 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.254 45 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.254 45 G C 0.406 175.420 174.900 0.191 0.000 0.982 45 G CA 0.050 45.228 45.100 0.130 0.000 0.632 45 G HN 1.207 nan 8.290 nan 0.000 0.529 46 A N -0.125 122.783 122.820 0.148 0.000 2.366 46 A HA 0.739 5.059 4.320 -0.000 0.000 0.249 46 A C 0.655 178.305 177.584 0.110 0.000 1.084 46 A CA 0.898 53.008 52.037 0.123 0.000 0.794 46 A CB 0.445 19.496 19.000 0.085 0.000 1.034 46 A HN 0.868 nan 8.150 nan 0.000 0.491 47 R N -0.092 120.405 120.500 -0.005 0.000 2.750 47 R HA 0.633 4.973 4.340 -0.000 0.000 0.281 47 R C -0.071 176.183 176.300 -0.077 0.000 0.972 47 R CA 0.344 56.316 56.100 -0.212 0.000 0.912 47 R CB 1.954 31.914 30.300 -0.567 0.000 1.187 47 R HN 1.373 nan 8.270 nan 0.000 0.464 48 G N 0.989 109.766 108.800 -0.038 0.000 2.323 48 G HA2 0.304 4.264 3.960 -0.000 0.000 0.291 48 G HA3 0.304 4.264 3.960 -0.000 0.000 0.291 48 G C -1.516 173.472 174.900 0.147 0.000 1.278 48 G CA -0.166 44.971 45.100 0.062 0.000 0.860 48 G HN 0.714 nan 8.290 nan 0.000 0.504 49 V N -1.568 118.477 119.914 0.217 0.000 2.919 49 V HA 1.011 5.131 4.120 -0.000 0.000 0.316 49 V C -0.446 175.967 176.094 0.530 0.000 1.077 49 V CA -0.807 61.654 62.300 0.269 0.000 0.977 49 V CB 1.222 33.145 31.823 0.166 0.000 1.039 49 V HN 1.961 nan 8.190 nan 0.000 0.441 50 F N -0.121 120.011 119.950 0.304 0.000 2.693 50 F HA 0.914 5.441 4.527 -0.000 0.000 0.309 50 F C -3.329 172.127 175.800 -0.573 0.000 1.129 50 F CA -2.767 55.129 58.000 -0.173 0.000 0.948 50 F CB 0.965 39.768 39.000 -0.328 0.000 1.315 50 F HN 0.344 nan 8.300 nan 0.000 0.447 51 P HA 0.195 nan 4.420 nan 0.000 0.263 51 P C 0.400 177.342 177.300 -0.596 0.000 1.195 51 P CA 0.690 63.157 63.100 -1.054 0.000 0.762 51 P CB 1.135 32.230 31.700 -1.008 0.000 0.799 52 A N 3.794 126.107 122.820 -0.846 0.000 1.915 52 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 52 A C 1.356 178.498 177.584 -0.736 0.000 1.198 52 A CA 1.867 53.132 52.037 -1.286 0.000 0.647 52 A CB -1.916 16.372 19.000 -1.187 0.000 0.825 52 A HN 0.588 nan 8.150 nan 0.000 0.456 53 Y N -2.421 117.794 120.300 -0.141 0.000 2.632 53 Y HA -0.054 4.496 4.550 -0.000 0.000 0.301 53 Y C 1.366 177.362 175.900 0.161 0.000 1.172 53 Y CA 0.519 58.642 58.100 0.038 0.000 1.328 53 Y CB -0.508 37.987 38.460 0.057 0.000 1.016 53 Y HN 0.434 nan 8.280 nan 0.000 0.529 54 Y N -0.418 119.939 120.300 0.094 0.000 2.490 54 Y HA 0.437 4.987 4.550 -0.000 0.000 0.281 54 Y C 0.958 176.820 175.900 -0.064 0.000 1.174 54 Y CA -0.402 57.757 58.100 0.098 0.000 1.295 54 Y CB -0.056 38.407 38.460 0.005 0.000 1.062 54 Y HN -0.030 nan 8.280 nan 0.000 0.522 55 A N 0.262 123.171 122.820 0.148 0.000 2.539 55 A HA 0.756 5.076 4.320 -0.000 0.000 0.296 55 A C -0.819 176.880 177.584 0.193 0.000 1.073 55 A CA -0.761 51.373 52.037 0.162 0.000 0.700 55 A CB 1.181 20.420 19.000 0.398 0.000 1.296 55 A HN 0.183 nan 8.150 nan 0.000 0.405 56 I N -1.775 118.896 120.570 0.169 0.000 2.910 56 I HA 0.684 4.854 4.170 -0.000 0.000 0.310 56 I C -0.275 175.927 176.117 0.142 0.000 1.043 56 I CA -0.828 60.557 61.300 0.143 0.000 1.053 56 I CB 1.784 39.798 38.000 0.025 0.000 1.242 56 I HN 0.655 nan 8.210 nan 0.000 0.452 57 E N 1.949 122.155 120.200 0.010 0.000 2.343 57 E HA 0.426 4.776 4.350 -0.000 0.000 0.269 57 E C -1.039 175.467 176.600 -0.157 0.000 1.047 57 E CA -0.674 55.578 56.400 -0.247 0.000 0.874 57 E CB 2.077 31.661 29.700 -0.193 0.000 1.033 57 E HN 0.360 nan 8.360 nan 0.000 0.409 58 V N 2.510 122.304 119.914 -0.200 0.000 2.483 58 V HA 0.151 4.271 4.120 -0.000 0.000 0.295 58 V C 0.061 176.100 176.094 -0.092 0.000 1.035 58 V CA -0.726 61.516 62.300 -0.098 0.000 0.896 58 V CB 1.960 33.746 31.823 -0.061 0.000 0.986 58 V HN 0.705 nan 8.190 nan 0.000 0.447 59 T N 5.722 120.242 114.554 -0.056 0.000 2.752 59 T HA 0.204 4.554 4.350 -0.000 0.000 0.295 59 T C 0.459 175.137 174.700 -0.036 0.000 0.923 59 T CA -0.282 61.791 62.100 -0.045 0.000 1.112 59 T CB 0.052 68.902 68.868 -0.030 0.000 0.884 59 T HN 0.574 nan 8.240 nan 0.000 0.525 60 K N 0.000 120.378 120.400 -0.037 0.000 0.000 60 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 60 K CA 0.000 56.271 56.287 -0.027 0.000 0.000 60 K CB 0.000 32.486 32.500 -0.024 0.000 0.000 60 K HN 0.000 nan 8.250 nan 0.000 0.000