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 3e1d_1_S DATA FIRST_RESID 1 DATA SEQUENCE MKKDIHPKYE EITASCSCGN VMKIRSTVGH DLNLDVCSKC HPFFTGKQRD DATA SEQUENCE VATGGRVDRF NKRFNIPGSK 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.326 176.300 0.043 0.000 0.000 1 M CA 0.000 55.326 55.300 0.043 0.000 0.000 1 M CB 0.000 32.623 32.600 0.038 0.000 0.000 2 K N 0.300 120.731 120.400 0.052 0.000 2.287 2 K HA 0.265 4.585 4.320 -0.000 0.000 0.199 2 K C 1.051 177.680 176.600 0.048 0.000 1.061 2 K CA 0.588 56.902 56.287 0.045 0.000 0.976 2 K CB 0.240 32.775 32.500 0.058 0.000 0.898 2 K HN 0.286 nan 8.250 nan 0.000 0.492 3 K N 2.053 122.495 120.400 0.070 0.000 2.493 3 K HA 0.004 4.324 4.320 -0.000 0.000 0.207 3 K C 0.744 177.405 176.600 0.102 0.000 1.033 3 K CA 0.027 56.364 56.287 0.082 0.000 1.161 3 K CB 0.312 32.860 32.500 0.080 0.000 0.873 3 K HN -0.035 nan 8.250 nan 0.000 0.491 4 D N 0.887 121.329 120.400 0.071 0.000 2.354 4 D HA -0.152 4.488 4.640 -0.000 0.000 0.216 4 D C 1.275 177.601 176.300 0.044 0.000 0.970 4 D CA 0.713 54.746 54.000 0.056 0.000 0.905 4 D CB 0.297 41.114 40.800 0.028 0.000 0.903 4 D HN 0.284 nan 8.370 nan 0.000 0.508 5 I N 0.490 121.096 120.570 0.060 0.000 2.264 5 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 5 I C 1.079 177.168 176.117 -0.046 0.000 1.111 5 I CA 1.187 62.502 61.300 0.025 0.000 1.382 5 I CB -0.282 37.789 38.000 0.119 0.000 1.060 5 I HN 0.096 nan 8.210 nan 0.000 0.418 6 H N 0.039 119.121 119.070 0.021 0.000 2.643 6 H HA 0.197 4.753 4.556 -0.000 0.000 0.259 6 H C -1.634 173.711 175.328 0.028 0.000 1.298 6 H CA -1.721 54.338 56.048 0.019 0.000 1.301 6 H CB 0.481 30.248 29.762 0.009 0.000 1.422 6 H HN 0.009 nan 8.280 nan 0.000 0.521 7 P HA -0.289 nan 4.420 nan 0.000 0.220 7 P C 0.194 177.550 177.300 0.093 0.000 0.849 7 P CA 2.035 65.182 63.100 0.079 0.000 1.048 7 P CB 0.344 32.077 31.700 0.055 0.000 0.727 8 K N -3.040 117.424 120.400 0.107 0.000 2.508 8 K HA 0.567 4.887 4.320 -0.000 0.000 0.260 8 K C -1.763 174.966 176.600 0.214 0.000 0.949 8 K CA -0.940 55.423 56.287 0.127 0.000 0.834 8 K CB 1.948 34.494 32.500 0.077 0.000 1.365 8 K HN 0.062 nan 8.250 nan 0.000 0.437 9 Y N 0.796 121.107 120.300 0.018 0.000 2.278 9 Y HA 0.285 4.835 4.550 -0.000 0.000 0.328 9 Y C -2.015 173.887 175.900 0.003 0.000 1.166 9 Y CA -0.431 57.675 58.100 0.011 0.000 1.211 9 Y CB 1.818 40.285 38.460 0.012 0.000 1.167 9 Y HN 0.943 nan 8.280 nan 0.000 0.434 10 E N 4.668 124.616 120.200 -0.421 0.000 2.621 10 E HA 0.234 4.584 4.350 -0.000 0.000 0.263 10 E C -1.188 175.161 176.600 -0.417 0.000 1.033 10 E CA -0.555 55.528 56.400 -0.528 0.000 0.778 10 E CB 0.807 30.358 29.700 -0.249 0.000 1.426 10 E HN 0.615 nan 8.360 nan 0.000 0.394 11 E N 3.041 122.897 120.200 -0.573 0.000 2.390 11 E HA 0.206 4.556 4.350 -0.000 0.000 0.261 11 E C -0.528 175.964 176.600 -0.180 0.000 1.076 11 E CA -0.255 55.992 56.400 -0.256 0.000 0.905 11 E CB 0.619 30.250 29.700 -0.115 0.000 0.984 11 E HN 0.529 nan 8.360 nan 0.000 0.427 12 I N 1.154 121.668 120.570 -0.093 0.000 2.502 12 I HA 0.490 4.660 4.170 -0.000 0.000 0.276 12 I C -0.271 175.827 176.117 -0.030 0.000 1.057 12 I CA -0.504 60.758 61.300 -0.063 0.000 1.163 12 I CB 1.544 39.512 38.000 -0.054 0.000 1.288 12 I HN 0.271 nan 8.210 nan 0.000 0.479 13 T N 3.479 118.022 114.554 -0.018 0.000 2.838 13 T HA 0.922 5.272 4.350 -0.000 0.000 0.292 13 T C -0.770 173.932 174.700 0.003 0.000 1.113 13 T CA -0.195 61.906 62.100 0.001 0.000 1.008 13 T CB 1.837 70.717 68.868 0.020 0.000 1.259 13 T HN 0.816 nan 8.240 nan 0.000 0.520 14 A N 0.712 123.536 122.820 0.007 0.000 2.437 14 A HA 0.847 5.167 4.320 -0.000 0.000 0.288 14 A C -0.688 176.901 177.584 0.007 0.000 1.201 14 A CA -0.664 51.375 52.037 0.004 0.000 0.795 14 A CB 1.594 20.595 19.000 0.001 0.000 1.359 14 A HN 0.689 nan 8.150 nan 0.000 0.435 15 S N -0.537 115.166 115.700 0.005 0.000 2.718 15 S HA 0.348 4.817 4.470 -0.000 0.000 0.294 15 S C -0.646 173.957 174.600 0.004 0.000 1.157 15 S CA -0.476 57.727 58.200 0.006 0.000 1.121 15 S CB -0.090 63.112 63.200 0.005 0.000 1.015 15 S HN 0.694 nan 8.310 nan 0.000 0.479 16 C N 4.087 123.390 119.300 0.004 0.000 3.093 16 C HA 0.129 4.589 4.460 -0.000 0.000 0.515 16 C C 2.241 177.233 174.990 0.003 0.000 1.253 16 C CA -0.119 58.901 59.018 0.004 0.000 1.476 16 C CB -2.533 25.210 27.740 0.004 0.000 1.873 16 C HN 0.951 nan 8.230 nan 0.000 0.632 17 S N -1.271 114.431 115.700 0.003 0.000 2.500 17 S HA -0.114 4.356 4.470 -0.000 0.000 0.239 17 S C 0.693 175.294 174.600 0.002 0.000 0.989 17 S CA 0.691 58.892 58.200 0.002 0.000 0.951 17 S CB -0.216 62.985 63.200 0.002 0.000 0.759 17 S HN 0.734 nan 8.310 nan 0.000 0.523 18 C N 1.109 120.410 119.300 0.001 0.000 3.253 18 C HA 0.615 5.075 4.460 -0.000 0.000 0.230 18 C C 0.698 175.688 174.990 0.001 0.000 1.124 18 C CA 0.192 59.211 59.018 0.001 0.000 1.143 18 C CB -0.656 27.085 27.740 0.001 0.000 1.794 18 C HN 1.221 nan 8.230 nan 0.000 0.617 19 G N 4.014 112.815 108.800 0.001 0.000 2.760 19 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.246 19 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.246 19 G C -0.310 174.591 174.900 0.002 0.000 1.359 19 G CA -0.357 44.744 45.100 0.001 0.000 0.861 19 G HN 0.738 nan 8.290 nan 0.000 0.541 20 N N 0.435 119.136 118.700 0.002 0.000 2.950 20 N HA 0.209 4.949 4.740 -0.000 0.000 0.313 20 N C 0.813 176.323 175.510 0.001 0.000 1.213 20 N CA 0.389 53.440 53.050 0.002 0.000 1.184 20 N CB 0.045 38.533 38.487 0.002 0.000 1.454 20 N HN 0.655 nan 8.380 nan 0.000 0.532 21 V N 1.096 121.011 119.914 0.000 0.000 2.740 21 V HA -0.010 4.110 4.120 -0.000 0.000 0.303 21 V C 1.454 177.547 176.094 -0.001 0.000 1.054 21 V CA -0.132 62.168 62.300 -0.001 0.000 1.106 21 V CB 0.952 32.774 31.823 -0.001 0.000 0.957 21 V HN 0.464 nan 8.190 nan 0.000 0.486 22 M N 3.981 123.579 119.600 -0.003 0.000 3.057 22 M HA 0.187 4.667 4.480 -0.000 0.000 0.246 22 M C 0.349 176.645 176.300 -0.006 0.000 1.289 22 M CA 0.025 55.322 55.300 -0.005 0.000 1.161 22 M CB -0.588 32.009 32.600 -0.005 0.000 1.302 22 M HN 0.506 nan 8.290 nan 0.000 0.483 23 K N 1.659 122.056 120.400 -0.005 0.000 2.294 23 K HA 0.186 4.506 4.320 -0.000 0.000 0.288 23 K C -0.567 176.029 176.600 -0.007 0.000 1.072 23 K CA -0.051 56.232 56.287 -0.005 0.000 0.960 23 K CB 0.322 32.820 32.500 -0.003 0.000 1.043 23 K HN 0.330 nan 8.250 nan 0.000 0.455 24 I N 3.270 123.834 120.570 -0.011 0.000 2.441 24 I HA 0.058 4.228 4.170 -0.000 0.000 0.287 24 I C 1.390 177.498 176.117 -0.014 0.000 1.049 24 I CA 0.084 61.375 61.300 -0.015 0.000 1.381 24 I CB 1.309 39.295 38.000 -0.024 0.000 1.409 24 I HN 0.555 nan 8.210 nan 0.000 0.523 25 R N 3.994 124.489 120.500 -0.008 0.000 2.087 25 R HA -0.018 4.322 4.340 -0.000 0.000 0.216 25 R C 2.006 178.306 176.300 -0.001 0.000 1.114 25 R CA 1.602 57.702 56.100 0.000 0.000 1.002 25 R CB -0.245 30.064 30.300 0.013 0.000 0.903 25 R HN 0.687 nan 8.270 nan 0.000 0.445 26 S N -0.831 114.866 115.700 -0.005 0.000 2.522 26 S HA -0.003 4.467 4.470 -0.000 0.000 0.227 26 S C 0.401 174.960 174.600 -0.068 0.000 0.986 26 S CA 0.460 58.663 58.200 0.005 0.000 0.929 26 S CB -0.418 62.775 63.200 -0.013 0.000 0.769 26 S HN 0.196 nan 8.310 nan 0.000 0.529 27 T N 4.034 118.533 114.554 -0.091 0.000 2.972 27 T HA 0.175 4.525 4.350 -0.000 0.000 0.245 27 T C 0.277 174.918 174.700 -0.098 0.000 0.977 27 T CA -0.090 61.941 62.100 -0.115 0.000 1.266 27 T CB -0.716 68.101 68.868 -0.085 0.000 0.985 27 T HN 0.147 nan 8.240 nan 0.000 0.605 28 V N 2.463 122.321 119.914 -0.094 0.000 2.788 28 V HA 0.371 4.491 4.120 -0.000 0.000 0.307 28 V C 1.246 177.250 176.094 -0.150 0.000 1.069 28 V CA 0.430 62.651 62.300 -0.130 0.000 1.173 28 V CB 0.924 32.738 31.823 -0.014 0.000 0.925 28 V HN 0.982 nan 8.190 nan 0.000 0.492 29 G N 3.800 112.454 108.800 -0.242 0.000 4.341 29 G HA2 0.509 4.469 3.960 -0.000 0.000 0.251 29 G HA3 0.509 4.469 3.960 -0.000 0.000 0.251 29 G C -0.759 174.066 174.900 -0.125 0.000 1.036 29 G CA -0.355 44.660 45.100 -0.142 0.000 0.708 29 G HN 1.058 nan 8.290 nan 0.000 0.510 30 H N -1.753 117.329 119.070 0.019 0.000 2.954 30 H HA 0.778 5.334 4.556 -0.000 0.000 0.361 30 H C -2.246 173.088 175.328 0.010 0.000 1.122 30 H CA -2.062 53.994 56.048 0.014 0.000 1.217 30 H CB 1.876 31.645 29.762 0.012 0.000 1.776 30 H HN 0.091 nan 8.280 nan 0.000 0.533 31 D N 2.307 122.808 120.400 0.169 0.000 2.879 31 D HA 0.588 5.228 4.640 -0.000 0.000 0.236 31 D C -1.375 174.935 176.300 0.016 0.000 1.171 31 D CA -0.377 53.667 54.000 0.073 0.000 0.868 31 D CB 1.793 42.629 40.800 0.060 0.000 1.598 31 D HN 0.458 nan 8.370 nan 0.000 0.497 32 L N 2.544 123.751 121.223 -0.025 0.000 2.327 32 L HA 0.637 4.977 4.340 -0.000 0.000 0.258 32 L C -0.243 176.562 176.870 -0.108 0.000 1.024 32 L CA -0.540 54.270 54.840 -0.050 0.000 0.825 32 L CB 2.278 44.306 42.059 -0.052 0.000 1.386 32 L HN 0.473 nan 8.230 nan 0.000 0.417 33 N N -0.542 118.089 118.700 -0.115 0.000 3.102 33 N HA 0.822 5.562 4.740 -0.000 0.000 0.299 33 N C -1.830 173.604 175.510 -0.127 0.000 1.482 33 N CA -0.869 52.055 53.050 -0.209 0.000 0.785 33 N CB 1.541 39.888 38.487 -0.233 0.000 1.680 33 N HN 0.411 nan 8.380 nan 0.000 0.594 34 L N 0.590 121.732 121.223 -0.136 0.000 2.728 34 L HA -0.209 4.131 4.340 -0.000 0.000 0.527 34 L C -1.551 175.324 176.870 0.008 0.000 1.002 34 L CA 0.571 55.390 54.840 -0.034 0.000 1.273 34 L CB -0.788 41.274 42.059 0.005 0.000 1.435 34 L HN 0.734 nan 8.230 nan 0.000 0.711 35 D N 1.475 121.908 120.400 0.054 0.000 2.602 35 D HA 0.545 5.185 4.640 -0.000 0.000 0.236 35 D C -0.760 175.604 176.300 0.107 0.000 1.209 35 D CA -0.334 53.711 54.000 0.074 0.000 0.831 35 D CB 2.431 43.273 40.800 0.069 0.000 1.478 35 D HN 0.117 nan 8.370 nan 0.000 0.438 36 V N 2.329 122.296 119.914 0.087 0.000 2.381 36 V HA 0.203 4.323 4.120 -0.000 0.000 0.257 36 V C 0.461 176.573 176.094 0.031 0.000 1.057 36 V CA -0.362 61.981 62.300 0.071 0.000 1.013 36 V CB -0.445 31.412 31.823 0.057 0.000 1.069 36 V HN 0.565 nan 8.190 nan 0.000 0.484 37 C N 3.154 122.448 119.300 -0.010 0.000 2.380 37 C HA 0.322 4.782 4.460 -0.000 0.000 0.393 37 C C 2.110 176.859 174.990 -0.402 0.000 1.284 37 C CA 0.045 58.975 59.018 -0.146 0.000 2.033 37 C CB 1.705 29.489 27.740 0.074 0.000 2.165 37 C HN 0.896 nan 8.230 nan 0.000 0.540 38 S N 0.165 115.553 115.700 -0.521 0.000 2.653 38 S HA -0.020 4.450 4.470 -0.000 0.000 0.233 38 S C 0.852 175.196 174.600 -0.428 0.000 0.970 38 S CA 1.068 58.818 58.200 -0.750 0.000 0.947 38 S CB -0.304 62.635 63.200 -0.435 0.000 0.771 38 S HN 0.737 nan 8.310 nan 0.000 0.538 39 K N 0.264 120.500 120.400 -0.274 0.000 2.639 39 K HA 0.307 4.627 4.320 -0.000 0.000 0.242 39 K C 1.763 178.268 176.600 -0.158 0.000 1.386 39 K CA 1.032 57.213 56.287 -0.177 0.000 0.780 39 K CB -0.142 32.293 32.500 -0.107 0.000 1.790 39 K HN 0.487 nan 8.250 nan 0.000 0.369 40 C N -0.634 118.585 119.300 -0.135 0.000 3.984 40 C HA 0.414 4.874 4.460 -0.000 0.000 0.569 40 C C 0.655 175.566 174.990 -0.131 0.000 1.383 40 C CA -0.392 58.529 59.018 -0.162 0.000 2.516 40 C CB -0.196 27.398 27.740 -0.242 0.000 3.723 40 C HN 0.287 nan 8.230 nan 0.000 0.541 41 H N 3.884 122.967 119.070 0.022 0.000 2.819 41 H HA 0.278 4.834 4.556 -0.000 0.000 0.303 41 H C -2.247 173.170 175.328 0.149 0.000 1.058 41 H CA -0.814 55.298 56.048 0.106 0.000 1.471 41 H CB 0.827 30.692 29.762 0.172 0.000 1.480 41 H HN 0.389 nan 8.280 nan 0.000 0.517 42 P HA -0.040 nan 4.420 nan 0.000 0.262 42 P C -0.403 177.044 177.300 0.245 0.000 1.455 42 P CA 0.368 63.583 63.100 0.192 0.000 1.217 42 P CB -0.767 31.006 31.700 0.122 0.000 1.625 43 F N 3.280 123.311 119.950 0.135 0.000 2.497 43 F HA 0.357 4.884 4.527 0.000 0.000 0.331 43 F C 1.280 177.181 175.800 0.168 0.000 1.060 43 F CA -1.412 56.683 58.000 0.159 0.000 0.989 43 F CB 0.962 40.063 39.000 0.168 0.000 1.245 43 F HN 0.049 nan 8.300 nan 0.000 0.486 44 F N 1.835 120.992 119.950 -1.322 0.000 2.250 44 F HA -0.094 4.433 4.527 -0.000 0.000 0.301 44 F C 1.316 176.898 175.800 -0.363 0.000 1.077 44 F CA 1.480 59.036 58.000 -0.739 0.000 1.348 44 F CB -1.159 37.351 39.000 -0.816 0.000 1.040 44 F HN 0.482 nan 8.300 nan 0.000 0.509 45 T N 1.624 115.934 114.554 -0.407 0.000 2.418 45 T HA -0.127 4.223 4.350 -0.000 0.000 0.513 45 T C 0.490 175.053 174.700 -0.227 0.000 0.816 45 T CA 0.449 62.519 62.100 -0.050 0.000 3.342 45 T CB -1.564 67.393 68.868 0.148 0.000 1.249 45 T HN 0.660 nan 8.240 nan 0.000 0.319 46 G N 2.380 110.995 108.800 -0.309 0.000 2.476 46 G HA2 0.629 4.589 3.960 -0.000 0.000 0.269 46 G HA3 0.629 4.589 3.960 -0.000 0.000 0.269 46 G C -0.106 174.735 174.900 -0.098 0.000 1.195 46 G CA -0.652 44.278 45.100 -0.284 0.000 0.843 46 G HN 0.780 nan 8.290 nan 0.000 0.545 47 K N -0.165 120.190 120.400 -0.074 0.000 2.735 47 K HA 0.221 4.541 4.320 -0.000 0.000 0.295 47 K C -0.757 175.831 176.600 -0.020 0.000 1.052 47 K CA -0.746 55.528 56.287 -0.023 0.000 0.853 47 K CB 0.703 33.197 32.500 -0.009 0.000 1.535 47 K HN 0.472 nan 8.250 nan 0.000 0.383 48 Q N -0.321 119.470 119.800 -0.015 0.000 2.089 48 Q HA 0.171 4.511 4.340 -0.000 0.000 0.227 48 Q C 1.044 176.959 176.000 -0.141 0.000 0.774 48 Q CA -0.043 55.735 55.803 -0.042 0.000 0.960 48 Q CB 1.234 30.014 28.738 0.071 0.000 1.179 48 Q HN 0.673 nan 8.270 nan 0.000 0.460 49 R N 0.626 121.067 120.500 -0.098 0.000 2.476 49 R HA 0.066 4.406 4.340 -0.000 0.000 0.276 49 R C 0.595 176.877 176.300 -0.031 0.000 0.941 49 R CA 0.708 56.777 56.100 -0.052 0.000 1.088 49 R CB 0.054 30.323 30.300 -0.051 0.000 1.216 49 R HN -0.022 nan 8.270 nan 0.000 0.533 50 D N 2.037 122.414 120.400 -0.038 0.000 3.192 50 D HA -0.391 4.249 4.640 -0.000 0.000 0.543 50 D C 1.459 177.748 176.300 -0.017 0.000 1.080 50 D CA 2.734 56.713 54.000 -0.035 0.000 1.545 50 D CB -1.111 39.672 40.800 -0.028 0.000 0.300 50 D HN 0.099 nan 8.370 nan 0.000 0.628 51 V N 1.774 121.701 119.914 0.023 0.000 2.220 51 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 51 V C 3.104 179.235 176.094 0.061 0.000 1.053 51 V CA 3.864 66.208 62.300 0.074 0.000 1.019 51 V CB -1.521 30.367 31.823 0.109 0.000 0.646 51 V HN 0.721 nan 8.190 nan 0.000 0.455 52 A N -1.050 121.795 122.820 0.042 0.000 1.940 52 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 52 A C 2.337 179.920 177.584 -0.001 0.000 1.176 52 A CA 2.543 54.592 52.037 0.020 0.000 0.631 52 A CB -1.166 17.841 19.000 0.012 0.000 0.814 52 A HN 0.553 nan 8.150 nan 0.000 0.446 53 T N -0.276 114.271 114.554 -0.013 0.000 2.649 53 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 53 T C 1.728 176.419 174.700 -0.016 0.000 1.036 53 T CA 1.943 64.029 62.100 -0.023 0.000 1.157 53 T CB -0.539 68.307 68.868 -0.037 0.000 0.861 53 T HN 0.634 nan 8.240 nan 0.000 0.445 54 G N -0.217 108.582 108.800 -0.002 0.000 2.744 54 G HA2 0.182 4.142 3.960 -0.000 0.000 0.211 54 G HA3 0.182 4.142 3.960 -0.000 0.000 0.211 54 G C 1.385 176.303 174.900 0.030 0.000 1.143 54 G CA 0.594 45.707 45.100 0.022 0.000 0.788 54 G HN 0.582 nan 8.290 nan 0.000 0.534 55 G N 0.437 109.244 108.800 0.012 0.000 2.776 55 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.209 55 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.209 55 G C 1.522 176.394 174.900 -0.046 0.000 1.145 55 G CA -0.274 44.820 45.100 -0.010 0.000 0.791 55 G HN 0.461 nan 8.290 nan 0.000 0.530 56 R N -0.145 120.334 120.500 -0.036 0.000 2.310 56 R HA 0.140 4.480 4.340 -0.000 0.000 0.202 56 R C 1.273 177.542 176.300 -0.051 0.000 0.933 56 R CA 0.564 56.634 56.100 -0.050 0.000 1.054 56 R CB 0.324 30.602 30.300 -0.037 0.000 0.985 56 R HN 0.408 nan 8.270 nan 0.000 0.489 57 V N -3.839 116.050 119.914 -0.042 0.000 3.252 57 V HA 0.228 4.348 4.120 -0.000 0.000 0.320 57 V C -0.140 175.926 176.094 -0.047 0.000 1.459 57 V CA -0.609 61.666 62.300 -0.042 0.000 1.095 57 V CB 0.428 32.238 31.823 -0.021 0.000 0.997 57 V HN -0.116 nan 8.190 nan 0.000 0.469 58 D N 1.708 122.070 120.400 -0.063 0.000 2.283 58 D HA 0.423 5.063 4.640 -0.000 0.000 0.248 58 D C 0.481 176.688 176.300 -0.156 0.000 1.072 58 D CA -0.418 53.545 54.000 -0.062 0.000 0.929 58 D CB 1.960 42.748 40.800 -0.020 0.000 1.182 58 D HN 0.259 nan 8.370 nan 0.000 0.433 59 R N 1.947 122.381 120.500 -0.110 0.000 2.702 59 R HA 0.296 4.636 4.340 -0.000 0.000 0.314 59 R C -0.165 176.165 176.300 0.051 0.000 1.152 59 R CA -0.364 55.654 56.100 -0.135 0.000 1.097 59 R CB -0.588 29.705 30.300 -0.011 0.000 1.343 59 R HN 0.454 nan 8.270 nan 0.000 0.575 60 F N -1.199 118.708 119.950 -0.071 0.000 2.628 60 F HA -0.363 4.163 4.527 -0.000 0.000 0.319 60 F C 1.066 176.848 175.800 -0.029 0.000 0.645 60 F CA 0.835 58.740 58.000 -0.157 0.000 1.499 60 F CB -1.588 37.299 39.000 -0.187 0.000 1.900 60 F HN 0.427 nan 8.300 nan 0.000 0.308 61 N N 1.283 120.121 118.700 0.229 0.000 2.575 61 N HA 0.001 4.741 4.740 -0.000 0.000 0.258 61 N C 1.595 177.214 175.510 0.182 0.000 1.019 61 N CA 0.603 53.794 53.050 0.235 0.000 0.909 61 N CB -0.311 38.276 38.487 0.167 0.000 1.728 61 N HN 0.408 nan 8.380 nan 0.000 0.604 62 K N 0.642 121.112 120.400 0.115 0.000 2.097 62 K HA 0.044 4.364 4.320 -0.000 0.000 0.206 62 K C 1.757 178.397 176.600 0.066 0.000 1.049 62 K CA 0.854 57.184 56.287 0.072 0.000 0.933 62 K CB 0.072 32.599 32.500 0.045 0.000 0.717 62 K HN -0.023 nan 8.250 nan 0.000 0.442 63 R N -0.237 120.318 120.500 0.092 0.000 2.087 63 R HA 0.058 4.398 4.340 -0.000 0.000 0.216 63 R C 2.218 178.601 176.300 0.138 0.000 1.114 63 R CA 0.679 56.830 56.100 0.085 0.000 1.002 63 R CB -0.846 29.503 30.300 0.081 0.000 0.903 63 R HN 0.231 nan 8.270 nan 0.000 0.445 64 F N 3.010 122.986 119.950 0.043 0.000 2.161 64 F HA -0.218 4.309 4.527 -0.000 0.000 0.300 64 F C 1.873 177.704 175.800 0.051 0.000 1.089 64 F CA 1.630 59.669 58.000 0.064 0.000 1.282 64 F CB -0.274 38.786 39.000 0.101 0.000 1.010 64 F HN -0.000 nan 8.300 nan 0.000 0.485 65 N N 0.652 119.428 118.700 0.126 0.000 2.396 65 N HA -0.099 4.641 4.740 -0.000 0.000 0.180 65 N C 1.823 177.301 175.510 -0.053 0.000 1.028 65 N CA 0.997 54.049 53.050 0.003 0.000 0.893 65 N CB -0.333 38.206 38.487 0.087 0.000 0.967 65 N HN 0.428 nan 8.380 nan 0.000 0.440 66 I N 1.266 121.813 120.570 -0.038 0.000 2.147 66 I HA -0.288 3.881 4.170 -0.000 0.000 0.245 66 I C -0.636 175.445 176.117 -0.059 0.000 1.059 66 I CA 1.415 62.688 61.300 -0.046 0.000 1.320 66 I CB -1.098 36.870 38.000 -0.052 0.000 1.021 66 I HN 0.283 nan 8.210 nan 0.000 0.415 67 P HA 0.077 nan 4.420 nan 0.000 0.245 67 P C 1.542 178.781 177.300 -0.102 0.000 1.199 67 P CA 1.047 64.097 63.100 -0.084 0.000 0.807 67 P CB 0.057 31.702 31.700 -0.092 0.000 1.002 68 G N 0.682 109.388 108.800 -0.157 0.000 2.453 68 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.215 68 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.215 68 G C 1.816 176.672 174.900 -0.072 0.000 1.201 68 G CA 1.166 46.177 45.100 -0.148 0.000 0.784 68 G HN 0.331 nan 8.290 nan 0.000 0.545 69 S N -0.210 115.460 115.700 -0.051 0.000 2.436 69 S HA 0.077 4.547 4.470 -0.000 0.000 0.215 69 S C 1.086 175.672 174.600 -0.024 0.000 1.047 69 S CA 1.418 59.602 58.200 -0.027 0.000 1.086 69 S CB -0.125 63.065 63.200 -0.017 0.000 1.072 69 S HN 0.290 nan 8.310 nan 0.000 0.411 70 K N 0.000 120.386 120.400 -0.023 0.000 2.780 70 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 70 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 70 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 70 K HN 0.000 nan 8.250 nan 0.000 0.543