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 3p8b_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEKACRHCHY ITSEDRCPVC GSRDLSEEWF DLVIIVDVEN SEIAKKIGAK DATA SEQUENCE VPGKYAIRVR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.635 174.600 0.058 0.000 1.055 2 S CA 0.000 58.219 58.200 0.032 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 E N 2.873 123.142 120.200 0.115 0.000 2.081 3 E HA 0.398 4.746 4.350 -0.002 0.000 0.276 3 E C -1.026 175.739 176.600 0.274 0.000 0.950 3 E CA -0.659 55.844 56.400 0.173 0.000 0.776 3 E CB 1.100 30.979 29.700 0.298 0.000 1.094 3 E HN 0.354 nan 8.360 nan 0.000 0.402 4 K N 1.259 121.720 120.400 0.102 0.000 2.164 4 K HA 0.627 4.946 4.320 -0.002 0.000 0.258 4 K C -0.721 175.808 176.600 -0.118 0.000 0.951 4 K CA -0.658 55.680 56.287 0.085 0.000 0.844 4 K CB 1.945 34.474 32.500 0.049 0.000 1.099 4 K HN 0.378 nan 8.250 nan 0.000 0.435 5 A N 1.213 123.937 122.820 -0.160 0.000 2.312 5 A HA 0.360 4.679 4.320 -0.002 0.000 0.326 5 A C -0.443 177.060 177.584 -0.135 0.000 1.172 5 A CA -0.781 51.072 52.037 -0.308 0.000 0.821 5 A CB 0.747 19.473 19.000 -0.456 0.000 1.166 5 A HN 0.923 nan 8.150 nan 0.000 0.493 6 C N 2.977 122.212 119.300 -0.110 0.000 2.576 6 C HA 0.302 4.761 4.460 -0.002 0.000 0.401 6 C C 1.710 176.649 174.990 -0.085 0.000 1.314 6 C CA -0.314 58.682 59.018 -0.037 0.000 1.855 6 C CB -0.654 27.110 27.740 0.040 0.000 2.537 6 C HN 1.004 nan 8.230 nan 0.000 0.578 7 R N 1.530 122.009 120.500 -0.035 0.000 2.193 7 R HA -0.063 4.276 4.340 -0.002 0.000 0.213 7 R C 1.643 177.963 176.300 0.033 0.000 1.055 7 R CA 1.490 57.550 56.100 -0.065 0.000 0.995 7 R CB -0.195 30.110 30.300 0.009 0.000 0.893 7 R HN 0.939 nan 8.270 nan 0.000 0.459 8 H N -0.793 118.288 119.070 0.019 0.000 2.355 8 H HA -0.050 4.505 4.556 -0.002 0.000 0.303 8 H C 1.809 177.243 175.328 0.176 0.000 1.061 8 H CA 1.747 57.846 56.048 0.086 0.000 1.368 8 H CB 0.265 30.058 29.762 0.051 0.000 1.412 8 H HN 0.323 nan 8.280 nan 0.000 0.523 9 C N -1.684 117.809 119.300 0.321 0.000 3.491 9 C HA 0.368 4.827 4.460 -0.002 0.000 0.298 9 C C 0.430 175.712 174.990 0.487 0.000 1.424 9 C CA 0.135 59.352 59.018 0.332 0.000 1.772 9 C CB -0.841 27.073 27.740 0.290 0.000 2.447 9 C HN 0.815 nan 8.230 nan 0.000 0.670 10 H N -2.659 116.526 119.070 0.193 0.000 3.415 10 H HA -0.219 4.337 4.556 -0.000 0.000 0.213 10 H C -0.084 175.323 175.328 0.131 0.000 1.091 10 H CA 1.312 57.466 56.048 0.176 0.000 1.182 10 H CB -1.782 28.102 29.762 0.203 0.000 1.160 10 H HN 0.673 nan 8.280 nan 0.000 0.319 11 Y N 1.038 121.300 120.300 -0.062 0.000 2.457 11 Y HA 0.268 4.816 4.550 -0.003 0.000 0.341 11 Y C 0.801 176.478 175.900 -0.371 0.000 1.240 11 Y CA 0.370 58.189 58.100 -0.468 0.000 1.437 11 Y CB 0.422 38.631 38.460 -0.418 0.000 1.328 11 Y HN 0.085 nan 8.280 nan 0.000 0.588 12 I N 3.595 123.721 120.570 -0.739 0.000 2.412 12 I HA 0.335 4.503 4.170 -0.002 0.000 0.296 12 I C -0.125 175.752 176.117 -0.401 0.000 0.987 12 I CA -0.244 60.711 61.300 -0.575 0.000 1.180 12 I CB 1.720 39.297 38.000 -0.705 0.000 1.340 12 I HN 0.554 nan 8.210 nan 0.000 0.455 13 T N 2.185 116.629 114.554 -0.183 0.000 2.923 13 T HA 0.225 4.574 4.350 -0.002 0.000 0.311 13 T C 0.607 175.284 174.700 -0.038 0.000 1.183 13 T CA -0.248 61.816 62.100 -0.059 0.000 1.020 13 T CB 1.508 70.400 68.868 0.039 0.000 1.165 13 T HN 0.673 nan 8.240 nan 0.000 0.482 14 S N 2.166 117.856 115.700 -0.017 0.000 2.478 14 S HA 0.129 4.597 4.470 -0.002 0.000 0.222 14 S C 0.778 175.380 174.600 0.004 0.000 1.008 14 S CA 0.132 58.331 58.200 -0.002 0.000 0.928 14 S CB -0.322 62.878 63.200 -0.001 0.000 0.781 14 S HN 0.862 nan 8.310 nan 0.000 0.518 15 E N 1.180 121.381 120.200 0.003 0.000 2.869 15 E HA 0.216 4.565 4.350 -0.002 0.000 0.258 15 E C -0.528 176.073 176.600 0.002 0.000 1.354 15 E CA -0.445 55.957 56.400 0.003 0.000 1.065 15 E CB 0.189 29.891 29.700 0.003 0.000 1.215 15 E HN 0.011 nan 8.360 nan 0.000 0.659 16 D N -0.944 119.456 120.400 -0.001 0.000 2.367 16 D HA 0.122 4.760 4.640 -0.002 0.000 0.207 16 D C -0.236 176.060 176.300 -0.006 0.000 1.034 16 D CA 0.243 54.242 54.000 -0.002 0.000 0.861 16 D CB 0.294 41.092 40.800 -0.002 0.000 0.943 16 D HN 0.260 nan 8.370 nan 0.000 0.515 17 R N -0.559 119.936 120.500 -0.009 0.000 2.750 17 R HA 0.512 4.851 4.340 -0.002 0.000 0.281 17 R C -0.721 175.572 176.300 -0.013 0.000 0.972 17 R CA -0.761 55.330 56.100 -0.015 0.000 0.912 17 R CB 1.352 31.637 30.300 -0.024 0.000 1.187 17 R HN -0.122 nan 8.270 nan 0.000 0.464 18 C N 3.645 122.936 119.300 -0.016 0.000 2.638 18 C HA 0.161 4.620 4.460 -0.002 0.000 0.410 18 C C -1.069 173.891 174.990 -0.049 0.000 1.404 18 C CA -1.202 57.809 59.018 -0.012 0.000 1.651 18 C CB -0.071 27.663 27.740 -0.010 0.000 2.495 18 C HN 0.703 nan 8.230 nan 0.000 0.606 19 P HA 0.012 nan 4.420 nan 0.000 0.241 19 P C 1.092 178.276 177.300 -0.193 0.000 1.191 19 P CA 0.776 63.812 63.100 -0.107 0.000 0.771 19 P CB 0.095 31.752 31.700 -0.073 0.000 0.929 20 V N 0.020 119.770 119.914 -0.273 0.000 2.521 20 V HA -0.079 4.040 4.120 -0.002 0.000 0.239 20 V C 2.541 178.560 176.094 -0.126 0.000 1.053 20 V CA 1.861 63.994 62.300 -0.278 0.000 1.073 20 V CB -0.809 30.745 31.823 -0.448 0.000 0.746 20 V HN 0.260 nan 8.190 nan 0.000 0.476 21 C N -0.280 118.974 119.300 -0.076 0.000 2.912 21 C HA 0.637 5.096 4.460 -0.002 0.000 0.274 21 C C 2.022 176.959 174.990 -0.088 0.000 1.248 21 C CA 0.105 59.097 59.018 -0.044 0.000 1.694 21 C CB -0.097 27.665 27.740 0.037 0.000 2.024 21 C HN 0.906 nan 8.230 nan 0.000 0.605 22 G N 1.098 109.849 108.800 -0.082 0.000 2.217 22 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.246 22 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.246 22 G C 0.322 175.172 174.900 -0.083 0.000 0.990 22 G CA 0.515 45.568 45.100 -0.079 0.000 0.627 22 G HN 1.052 nan 8.290 nan 0.000 0.522 23 S N -0.066 115.571 115.700 -0.105 0.000 2.568 23 S HA 0.419 4.888 4.470 -0.002 0.000 0.282 23 S C 1.546 176.117 174.600 -0.048 0.000 1.338 23 S CA 0.548 58.688 58.200 -0.099 0.000 1.045 23 S CB 0.552 63.684 63.200 -0.114 0.000 0.873 23 S HN 0.444 nan 8.310 nan 0.000 0.516 24 R N 1.441 121.918 120.500 -0.037 0.000 2.334 24 R HA 0.121 4.460 4.340 -0.002 0.000 0.216 24 R C -0.316 175.978 176.300 -0.008 0.000 0.905 24 R CA -0.022 56.067 56.100 -0.020 0.000 1.064 24 R CB 0.056 30.345 30.300 -0.018 0.000 1.046 24 R HN 0.533 nan 8.270 nan 0.000 0.508 25 D N 1.669 122.065 120.400 -0.006 0.000 2.608 25 D HA 0.101 4.740 4.640 -0.002 0.000 0.224 25 D C -0.656 175.650 176.300 0.010 0.000 1.123 25 D CA 0.137 54.142 54.000 0.009 0.000 1.030 25 D CB -0.125 40.687 40.800 0.021 0.000 1.093 25 D HN 0.056 nan 8.370 nan 0.000 0.497 26 L N 0.799 122.026 121.223 0.008 0.000 2.334 26 L HA 0.479 4.818 4.340 -0.002 0.000 0.275 26 L C 0.365 177.248 176.870 0.022 0.000 1.036 26 L CA -0.910 53.934 54.840 0.007 0.000 0.807 26 L CB 1.838 43.900 42.059 0.004 0.000 1.231 26 L HN 0.039 nan 8.230 nan 0.000 0.438 27 S N 0.347 116.070 115.700 0.039 0.000 2.521 27 S HA 0.287 4.756 4.470 -0.002 0.000 0.295 27 S C 0.376 175.056 174.600 0.133 0.000 1.098 27 S CA -0.607 57.633 58.200 0.067 0.000 0.999 27 S CB 1.550 64.789 63.200 0.066 0.000 1.034 27 S HN 0.720 nan 8.310 nan 0.000 0.483 28 E N 1.740 121.991 120.200 0.084 0.000 2.418 28 E HA 0.007 4.356 4.350 -0.002 0.000 0.197 28 E C -0.197 176.388 176.600 -0.026 0.000 1.026 28 E CA 0.430 56.872 56.400 0.070 0.000 0.862 28 E CB 0.209 29.910 29.700 0.001 0.000 0.799 28 E HN 0.490 nan 8.360 nan 0.000 0.518 29 E N 1.592 121.780 120.200 -0.021 0.000 2.035 29 E HA 0.116 4.465 4.350 -0.002 0.000 0.271 29 E C -1.312 175.222 176.600 -0.110 0.000 0.953 29 E CA -0.567 55.730 56.400 -0.171 0.000 0.777 29 E CB 0.175 29.833 29.700 -0.070 0.000 1.104 29 E HN 0.177 nan 8.360 nan 0.000 0.408 30 W N 3.727 124.722 121.300 -0.509 0.000 3.146 30 W HA 0.583 5.241 4.660 -0.003 0.000 0.319 30 W C -1.849 174.294 176.519 -0.625 0.000 1.258 30 W CA -1.055 56.055 57.345 -0.392 0.000 1.189 30 W CB 0.525 29.887 29.460 -0.162 0.000 1.412 30 W HN 0.237 nan 8.180 nan 0.000 0.567 31 F N 0.946 121.161 119.950 0.442 0.000 2.613 31 F HA 0.343 4.868 4.527 -0.003 0.000 0.314 31 F C -0.312 175.734 175.800 0.410 0.000 1.075 31 F CA -0.643 57.504 58.000 0.246 0.000 0.945 31 F CB 1.329 40.393 39.000 0.105 0.000 1.310 31 F HN 0.307 nan 8.300 nan 0.000 0.467 32 D N 2.110 122.805 120.400 0.492 0.000 4.465 32 D HA -0.167 4.472 4.640 -0.002 0.000 0.244 32 D C -1.089 175.434 176.300 0.373 0.000 1.062 32 D CA 0.226 54.438 54.000 0.354 0.000 1.227 32 D CB -0.589 40.367 40.800 0.259 0.000 0.829 32 D HN 0.430 nan 8.370 nan 0.000 0.402 33 L N 2.135 123.578 121.223 0.367 0.000 2.313 33 L HA 0.443 4.782 4.340 -0.002 0.000 0.282 33 L C -0.122 176.834 176.870 0.144 0.000 1.092 33 L CA -0.475 54.533 54.840 0.280 0.000 0.831 33 L CB 1.481 43.734 42.059 0.325 0.000 1.159 33 L HN 0.267 nan 8.230 nan 0.000 0.442 34 V N 3.748 123.721 119.914 0.097 0.000 2.513 34 V HA 0.649 4.767 4.120 -0.002 0.000 0.299 34 V C -0.192 175.957 176.094 0.092 0.000 1.035 34 V CA -0.701 61.651 62.300 0.085 0.000 0.889 34 V CB 1.574 33.433 31.823 0.060 0.000 0.988 34 V HN 0.685 nan 8.190 nan 0.000 0.440 35 I N 5.353 125.968 120.570 0.075 0.000 2.389 35 I HA 0.474 4.643 4.170 -0.002 0.000 0.288 35 I C -0.771 175.400 176.117 0.090 0.000 0.999 35 I CA -0.539 60.807 61.300 0.076 0.000 1.129 35 I CB 1.853 39.876 38.000 0.038 0.000 1.288 35 I HN 0.440 nan 8.210 nan 0.000 0.444 36 I N 7.168 127.827 120.570 0.148 0.000 2.321 36 I HA 0.199 4.368 4.170 -0.002 0.000 0.291 36 I C 0.863 177.042 176.117 0.104 0.000 0.998 36 I CA -0.116 61.251 61.300 0.112 0.000 1.227 36 I CB 1.647 39.725 38.000 0.130 0.000 1.368 36 I HN 0.387 nan 8.210 nan 0.000 0.466 37 V N 3.922 123.875 119.914 0.064 0.000 2.672 37 V HA 0.101 4.220 4.120 -0.002 0.000 0.242 37 V C 0.499 176.622 176.094 0.050 0.000 1.059 37 V CA 0.917 63.250 62.300 0.054 0.000 1.081 37 V CB 0.016 31.861 31.823 0.037 0.000 0.752 37 V HN 0.718 nan 8.190 nan 0.000 0.472 38 D N -0.190 120.234 120.400 0.039 0.000 2.440 38 D HA 0.256 4.895 4.640 -0.002 0.000 0.252 38 D C 0.594 176.909 176.300 0.025 0.000 1.180 38 D CA -0.060 53.958 54.000 0.030 0.000 0.894 38 D CB 2.013 42.825 40.800 0.020 0.000 1.111 38 D HN -0.072 nan 8.370 nan 0.000 0.544 39 V N 3.631 123.563 119.914 0.030 0.000 2.427 39 V HA -0.123 3.996 4.120 -0.002 0.000 0.248 39 V C 2.373 178.470 176.094 0.006 0.000 1.051 39 V CA 1.185 63.497 62.300 0.020 0.000 1.048 39 V CB -0.186 31.656 31.823 0.032 0.000 0.666 39 V HN 0.585 nan 8.190 nan 0.000 0.456 40 E N 0.533 120.738 120.200 0.008 0.000 2.077 40 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 40 E C 1.882 178.482 176.600 -0.000 0.000 0.989 40 E CA 1.179 57.581 56.400 0.003 0.000 0.800 40 E CB -0.122 29.582 29.700 0.006 0.000 0.746 40 E HN 0.575 nan 8.360 nan 0.000 0.452 41 N N 0.116 118.817 118.700 0.002 0.000 2.424 41 N HA -0.053 4.686 4.740 -0.002 0.000 0.178 41 N C 0.428 175.936 175.510 -0.003 0.000 1.060 41 N CA 0.112 53.163 53.050 0.000 0.000 0.901 41 N CB 0.344 38.833 38.487 0.004 0.000 0.979 41 N HN -0.115 nan 8.380 nan 0.000 0.451 42 S N 0.812 116.509 115.700 -0.005 0.000 2.448 42 S HA 0.092 4.561 4.470 -0.002 0.000 0.279 42 S C 1.146 175.734 174.600 -0.020 0.000 1.195 42 S CA -0.423 57.771 58.200 -0.010 0.000 1.051 42 S CB 1.328 64.521 63.200 -0.011 0.000 0.948 42 S HN 0.074 nan 8.310 nan 0.000 0.493 43 E N 4.462 124.651 120.200 -0.019 0.000 2.150 43 E HA -0.051 4.298 4.350 -0.002 0.000 0.193 43 E C 1.468 178.047 176.600 -0.034 0.000 0.985 43 E CA 1.325 57.711 56.400 -0.024 0.000 0.814 43 E CB -0.178 29.511 29.700 -0.018 0.000 0.752 43 E HN 0.878 nan 8.360 nan 0.000 0.466 44 I N 0.326 120.875 120.570 -0.034 0.000 2.151 44 I HA -0.346 3.823 4.170 -0.002 0.000 0.243 44 I C 2.346 178.415 176.117 -0.081 0.000 1.080 44 I CA 1.337 62.608 61.300 -0.048 0.000 1.339 44 I CB -0.408 37.571 38.000 -0.035 0.000 1.039 44 I HN 0.194 nan 8.210 nan 0.000 0.409 45 A N 0.582 123.353 122.820 -0.080 0.000 1.877 45 A HA -0.277 4.042 4.320 -0.002 0.000 0.216 45 A C 2.388 179.905 177.584 -0.112 0.000 1.186 45 A CA 2.104 54.069 52.037 -0.120 0.000 0.620 45 A CB -0.604 18.348 19.000 -0.080 0.000 0.822 45 A HN 0.401 nan 8.150 nan 0.000 0.443 46 K N -0.016 120.341 120.400 -0.072 0.000 2.032 46 K HA -0.218 4.101 4.320 -0.002 0.000 0.209 46 K C 2.205 178.764 176.600 -0.069 0.000 1.048 46 K CA 1.892 58.142 56.287 -0.060 0.000 0.927 46 K CB -0.240 32.235 32.500 -0.040 0.000 0.712 46 K HN 0.409 nan 8.250 nan 0.000 0.441 47 K N 1.200 121.560 120.400 -0.066 0.000 2.063 47 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 47 K C 2.048 178.591 176.600 -0.094 0.000 1.048 47 K CA 1.959 58.205 56.287 -0.068 0.000 0.928 47 K CB -0.271 32.196 32.500 -0.054 0.000 0.713 47 K HN 0.508 nan 8.250 nan 0.000 0.442 48 I N -3.197 117.295 120.570 -0.129 0.000 3.684 48 I HA 0.241 4.409 4.170 -0.002 0.000 0.304 48 I C 0.777 176.781 176.117 -0.188 0.000 1.278 48 I CA 0.535 61.731 61.300 -0.174 0.000 1.272 48 I CB -0.003 37.860 38.000 -0.228 0.000 1.029 48 I HN 0.258 nan 8.210 nan 0.000 0.458 49 G N 1.971 110.681 108.800 -0.151 0.000 2.221 49 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.265 49 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.265 49 G C 0.308 175.118 174.900 -0.150 0.000 1.041 49 G CA 0.109 45.136 45.100 -0.122 0.000 0.807 49 G HN 0.950 nan 8.290 nan 0.000 0.502 50 A N -0.651 122.022 122.820 -0.245 0.000 2.409 50 A HA 0.716 5.035 4.320 -0.002 0.000 0.262 50 A C 1.210 178.749 177.584 -0.074 0.000 1.113 50 A CA 0.284 52.141 52.037 -0.299 0.000 0.790 50 A CB 0.560 19.125 19.000 -0.726 0.000 1.046 50 A HN 0.183 nan 8.150 nan 0.000 0.496 51 K N 1.153 121.579 120.400 0.043 0.000 2.391 51 K HA 0.244 4.562 4.320 -0.002 0.000 0.197 51 K C -0.352 176.304 176.600 0.093 0.000 1.087 51 K CA 0.546 56.863 56.287 0.051 0.000 1.012 51 K CB 0.727 33.252 32.500 0.041 0.000 0.925 51 K HN 0.452 nan 8.250 nan 0.000 0.547 52 V N 4.272 124.307 119.914 0.202 0.000 2.588 52 V HA 0.287 4.406 4.120 -0.002 0.000 0.304 52 V C -2.496 173.795 176.094 0.328 0.000 1.042 52 V CA -2.256 60.151 62.300 0.178 0.000 0.877 52 V CB 2.135 33.978 31.823 0.033 0.000 0.996 52 V HN -0.012 nan 8.190 nan 0.000 0.425 53 P HA 0.359 nan 4.420 nan 0.000 0.264 53 P C 0.247 177.724 177.300 0.294 0.000 1.183 53 P CA 0.955 64.192 63.100 0.228 0.000 0.763 53 P CB 0.982 32.758 31.700 0.127 0.000 0.807 54 G N 2.092 111.040 108.800 0.246 0.000 2.332 54 G HA2 0.034 3.993 3.960 -0.002 0.000 0.265 54 G HA3 0.034 3.993 3.960 -0.002 0.000 0.265 54 G C -1.550 173.256 174.900 -0.158 0.000 1.329 54 G CA -0.782 44.323 45.100 0.009 0.000 0.949 54 G HN 0.421 nan 8.290 nan 0.000 0.476 55 K N 0.004 120.067 120.400 -0.562 0.000 2.172 55 K HA 0.613 4.932 4.320 -0.002 0.000 0.276 55 K C -1.365 174.797 176.600 -0.730 0.000 1.013 55 K CA -0.115 55.887 56.287 -0.474 0.000 0.913 55 K CB 1.257 33.478 32.500 -0.465 0.000 1.055 55 K HN 0.452 nan 8.250 nan 0.000 0.461 56 Y N -0.367 119.735 120.300 -0.330 0.000 2.581 56 Y HA 0.478 5.029 4.550 0.001 0.000 0.345 56 Y C -0.322 175.404 175.900 -0.291 0.000 1.036 56 Y CA -1.160 56.786 58.100 -0.256 0.000 1.042 56 Y CB 2.160 40.582 38.460 -0.064 0.000 1.289 56 Y HN 0.573 nan 8.280 nan 0.000 0.471 57 A N 2.111 124.873 122.820 -0.096 0.000 2.337 57 A HA 0.593 4.912 4.320 -0.002 0.000 0.329 57 A C 0.191 177.940 177.584 0.275 0.000 1.146 57 A CA -0.525 51.482 52.037 -0.051 0.000 0.800 57 A CB 0.524 19.368 19.000 -0.260 0.000 1.220 57 A HN 0.729 nan 8.150 nan 0.000 0.472 58 I N 0.484 121.229 120.570 0.293 0.000 2.235 58 I HA 0.010 4.179 4.170 -0.002 0.000 0.241 58 I C 1.012 177.359 176.117 0.382 0.000 1.085 58 I CA 1.277 62.743 61.300 0.277 0.000 1.378 58 I CB -0.772 37.330 38.000 0.169 0.000 1.076 58 I HN 0.609 nan 8.210 nan 0.000 0.415 59 R N 0.656 121.382 120.500 0.377 0.000 2.215 59 R HA 0.470 4.809 4.340 -0.002 0.000 0.336 59 R C -0.821 175.708 176.300 0.383 0.000 0.996 59 R CA -0.197 56.126 56.100 0.371 0.000 0.847 59 R CB 1.613 32.132 30.300 0.365 0.000 1.127 59 R HN -0.114 nan 8.270 nan 0.000 0.465 60 V N 4.879 124.929 119.914 0.227 0.000 2.370 60 V HA 0.496 4.614 4.120 -0.002 0.000 0.279 60 V C 0.243 176.428 176.094 0.152 0.000 1.029 60 V CA -0.732 61.642 62.300 0.124 0.000 0.870 60 V CB 1.052 32.790 31.823 -0.141 0.000 0.984 60 V HN 0.617 nan 8.190 nan 0.000 0.451 61 R N 0.000 120.609 120.500 0.182 0.000 2.786 61 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 61 R CA 0.000 56.205 56.100 0.175 0.000 0.921 61 R CB 0.000 30.480 30.300 0.300 0.000 0.687 61 R HN 0.000 nan 8.270 nan 0.000 0.535