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 3e1b_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 0.000 176.287 176.300 -0.021 0.000 0.000 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.000 1 M CB 0.000 32.606 32.600 0.010 0.000 0.000 2 K N -0.423 119.967 120.400 -0.016 0.000 2.638 2 K HA 0.363 4.683 4.320 -0.000 0.000 0.207 2 K C 0.989 177.569 176.600 -0.034 0.000 1.429 2 K CA 0.167 56.437 56.287 -0.028 0.000 0.957 2 K CB -0.135 32.369 32.500 0.006 0.000 1.733 2 K HN 0.156 nan 8.250 nan 0.000 0.474 3 K N 2.408 122.805 120.400 -0.004 0.000 2.458 3 K HA -0.020 4.300 4.320 -0.000 0.000 0.194 3 K C 0.978 177.567 176.600 -0.019 0.000 1.024 3 K CA 0.134 56.416 56.287 -0.009 0.000 1.108 3 K CB 0.201 32.715 32.500 0.022 0.000 0.846 3 K HN 0.104 nan 8.250 nan 0.000 0.518 4 D N 1.239 121.623 120.400 -0.027 0.000 2.292 4 D HA -0.219 4.421 4.640 -0.000 0.000 0.205 4 D C 1.403 177.692 176.300 -0.019 0.000 0.994 4 D CA 0.924 54.913 54.000 -0.018 0.000 0.897 4 D CB 0.173 40.950 40.800 -0.038 0.000 0.907 4 D HN 0.201 nan 8.370 nan 0.000 0.467 5 I N 0.462 120.991 120.570 -0.067 0.000 2.121 5 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 5 I C 1.082 177.242 176.117 0.072 0.000 1.047 5 I CA 1.578 62.831 61.300 -0.078 0.000 1.308 5 I CB -0.536 37.350 38.000 -0.191 0.000 1.015 5 I HN 0.136 nan 8.210 nan 0.000 0.410 6 H N 0.145 119.201 119.070 -0.024 0.000 2.551 6 H HA 0.156 4.712 4.556 -0.000 0.000 0.321 6 H C -1.510 173.814 175.328 -0.006 0.000 1.028 6 H CA -2.051 53.988 56.048 -0.015 0.000 1.215 6 H CB 1.331 31.082 29.762 -0.018 0.000 1.414 6 H HN -0.014 nan 8.280 nan 0.000 0.480 7 P HA -0.178 nan 4.420 nan 0.000 0.208 7 P C -0.272 177.067 177.300 0.064 0.000 1.195 7 P CA 1.451 64.589 63.100 0.063 0.000 0.927 7 P CB 0.440 32.166 31.700 0.043 0.000 0.778 8 K N -3.236 117.212 120.400 0.080 0.000 2.536 8 K HA 0.586 4.906 4.320 -0.000 0.000 0.269 8 K C -1.827 174.881 176.600 0.180 0.000 0.965 8 K CA -1.008 55.338 56.287 0.099 0.000 0.860 8 K CB 1.669 34.203 32.500 0.057 0.000 1.423 8 K HN -0.013 nan 8.250 nan 0.000 0.438 9 Y N 0.614 120.916 120.300 0.003 0.000 2.287 9 Y HA 0.312 4.862 4.550 0.000 0.000 0.321 9 Y C -1.896 174.000 175.900 -0.006 0.000 1.173 9 Y CA -0.378 57.722 58.100 -0.000 0.000 1.124 9 Y CB 2.112 40.575 38.460 0.004 0.000 1.201 9 Y HN 0.955 nan 8.280 nan 0.000 0.421 10 E N 4.781 124.682 120.200 -0.499 0.000 3.011 10 E HA 0.140 4.490 4.350 -0.000 0.000 0.315 10 E C -1.552 174.737 176.600 -0.518 0.000 1.176 10 E CA -0.316 55.736 56.400 -0.580 0.000 0.819 10 E CB 0.606 30.157 29.700 -0.248 0.000 1.508 10 E HN 0.536 nan 8.360 nan 0.000 0.381 11 E N 3.933 123.680 120.200 -0.755 0.000 1.941 11 E HA 0.122 4.472 4.350 -0.000 0.000 0.275 11 E C 0.008 176.484 176.600 -0.207 0.000 1.113 11 E CA -0.550 55.632 56.400 -0.363 0.000 0.878 11 E CB -0.104 29.456 29.700 -0.235 0.000 1.070 11 E HN 0.557 nan 8.360 nan 0.000 0.399 12 I N 2.488 122.974 120.570 -0.140 0.000 2.886 12 I HA 0.102 4.272 4.170 -0.000 0.000 0.293 12 I C 0.200 176.287 176.117 -0.050 0.000 1.157 12 I CA 0.116 61.364 61.300 -0.086 0.000 1.472 12 I CB -0.342 37.617 38.000 -0.068 0.000 1.492 12 I HN 0.251 nan 8.210 nan 0.000 0.652 13 T N 3.769 118.301 114.554 -0.037 0.000 2.907 13 T HA 0.829 5.179 4.350 -0.000 0.000 0.290 13 T C 0.131 174.825 174.700 -0.010 0.000 1.066 13 T CA 0.017 62.109 62.100 -0.013 0.000 1.012 13 T CB 1.690 70.561 68.868 0.006 0.000 1.184 13 T HN 0.740 nan 8.240 nan 0.000 0.522 14 A N 1.017 123.835 122.820 -0.003 0.000 3.179 14 A HA 0.851 5.171 4.320 -0.000 0.000 0.213 14 A C -0.003 177.582 177.584 0.002 0.000 1.752 14 A CA -0.355 51.681 52.037 -0.003 0.000 0.857 14 A CB 0.351 19.349 19.000 -0.004 0.000 1.798 14 A HN 1.005 nan 8.150 nan 0.000 0.606 15 S N -1.758 113.943 115.700 0.002 0.000 2.461 15 S HA 0.261 4.731 4.470 -0.000 0.000 0.245 15 S C -1.249 173.352 174.600 0.002 0.000 1.039 15 S CA -0.504 57.698 58.200 0.004 0.000 1.077 15 S CB 0.043 63.245 63.200 0.004 0.000 1.171 15 S HN 0.776 nan 8.310 nan 0.000 0.433 16 C N 4.902 124.204 119.300 0.003 0.000 2.645 16 C HA 0.242 4.702 4.460 -0.000 0.000 0.451 16 C C 2.137 177.128 174.990 0.002 0.000 1.018 16 C CA 0.234 59.253 59.018 0.002 0.000 1.180 16 C CB -2.132 25.609 27.740 0.002 0.000 1.563 16 C HN 0.925 nan 8.230 nan 0.000 0.551 17 S N -0.561 115.140 115.700 0.001 0.000 2.555 17 S HA -0.056 4.414 4.470 -0.000 0.000 0.230 17 S C 0.673 175.274 174.600 0.001 0.000 0.978 17 S CA 0.304 58.505 58.200 0.001 0.000 0.934 17 S CB -0.131 63.069 63.200 0.001 0.000 0.766 17 S HN 0.766 nan 8.310 nan 0.000 0.533 18 C N 0.964 120.264 119.300 0.000 0.000 3.104 18 C HA 0.601 5.061 4.460 -0.000 0.000 0.206 18 C C 1.083 176.073 174.990 0.000 0.000 1.429 18 C CA 0.076 59.094 59.018 0.000 0.000 1.105 18 C CB -0.838 26.902 27.740 -0.000 0.000 1.904 18 C HN 1.076 nan 8.230 nan 0.000 0.626 19 G N 3.290 112.090 108.800 0.000 0.000 2.539 19 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.256 19 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.256 19 G C -0.114 174.786 174.900 0.000 0.000 1.233 19 G CA 0.088 45.188 45.100 0.000 0.000 0.936 19 G HN 0.649 nan 8.290 nan 0.000 0.571 20 N N 0.767 119.467 118.700 -0.000 0.000 2.657 20 N HA 0.220 4.960 4.740 -0.000 0.000 0.308 20 N C 0.115 175.624 175.510 -0.002 0.000 1.212 20 N CA 0.430 53.480 53.050 -0.001 0.000 1.157 20 N CB 0.043 38.529 38.487 -0.001 0.000 1.462 20 N HN 0.584 nan 8.380 nan 0.000 0.509 21 V N 2.324 122.237 119.914 -0.001 0.000 2.348 21 V HA 0.140 4.260 4.120 -0.000 0.000 0.270 21 V C 0.929 177.021 176.094 -0.003 0.000 1.037 21 V CA -0.524 61.775 62.300 -0.002 0.000 0.872 21 V CB 1.043 32.865 31.823 -0.002 0.000 1.002 21 V HN 0.471 nan 8.190 nan 0.000 0.464 22 M N 6.608 126.205 119.600 -0.005 0.000 3.282 22 M HA 0.143 4.623 4.480 -0.000 0.000 0.242 22 M C 0.002 176.298 176.300 -0.008 0.000 1.568 22 M CA 0.441 55.737 55.300 -0.007 0.000 1.668 22 M CB -0.666 31.929 32.600 -0.008 0.000 1.236 22 M HN 0.471 nan 8.290 nan 0.000 0.527 23 K N 4.381 124.777 120.400 -0.007 0.000 2.404 23 K HA 0.337 4.657 4.320 -0.000 0.000 0.257 23 K C -0.687 175.907 176.600 -0.010 0.000 1.026 23 K CA -0.579 55.703 56.287 -0.008 0.000 0.951 23 K CB 1.124 33.621 32.500 -0.005 0.000 1.203 23 K HN 0.524 nan 8.250 nan 0.000 0.446 24 I N 4.311 124.872 120.570 -0.015 0.000 2.455 24 I HA -0.027 4.143 4.170 -0.000 0.000 0.303 24 I C 1.652 177.757 176.117 -0.021 0.000 1.180 24 I CA 0.331 61.618 61.300 -0.021 0.000 1.469 24 I CB -0.214 37.768 38.000 -0.030 0.000 1.480 24 I HN 0.542 nan 8.210 nan 0.000 0.669 25 R N 4.719 125.212 120.500 -0.012 0.000 2.094 25 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 25 R C 2.277 178.572 176.300 -0.009 0.000 1.137 25 R CA 2.466 58.562 56.100 -0.006 0.000 0.943 25 R CB -0.465 29.838 30.300 0.004 0.000 0.850 25 R HN 0.632 nan 8.270 nan 0.000 0.433 26 S N -1.225 114.470 115.700 -0.008 0.000 2.447 26 S HA -0.055 4.415 4.470 -0.000 0.000 0.233 26 S C 0.607 175.187 174.600 -0.034 0.000 1.006 26 S CA 0.956 59.160 58.200 0.007 0.000 0.957 26 S CB -0.703 62.491 63.200 -0.009 0.000 0.773 26 S HN 0.307 nan 8.310 nan 0.000 0.507 27 T N 4.061 118.575 114.554 -0.068 0.000 2.708 27 T HA 0.183 4.533 4.350 -0.000 0.000 0.257 27 T C 0.073 174.733 174.700 -0.066 0.000 1.002 27 T CA -0.051 62.000 62.100 -0.082 0.000 1.269 27 T CB -0.530 68.296 68.868 -0.070 0.000 0.966 27 T HN 0.194 nan 8.240 nan 0.000 0.534 28 V N 3.174 123.053 119.914 -0.057 0.000 2.617 28 V HA 0.314 4.434 4.120 -0.000 0.000 0.304 28 V C 1.313 177.337 176.094 -0.118 0.000 1.040 28 V CA 0.352 62.585 62.300 -0.111 0.000 1.149 28 V CB 0.918 32.698 31.823 -0.072 0.000 0.914 28 V HN 0.991 nan 8.190 nan 0.000 0.487 29 G N 4.113 112.807 108.800 -0.176 0.000 4.864 29 G HA2 0.487 4.447 3.960 -0.000 0.000 0.280 29 G HA3 0.487 4.447 3.960 -0.000 0.000 0.280 29 G C -0.377 174.511 174.900 -0.020 0.000 1.239 29 G CA -0.264 44.787 45.100 -0.083 0.000 0.951 29 G HN 0.980 nan 8.290 nan 0.000 0.583 30 H N -1.994 117.088 119.070 0.019 0.000 2.894 30 H HA 0.769 5.325 4.556 -0.000 0.000 0.367 30 H C -2.284 173.052 175.328 0.013 0.000 1.144 30 H CA -1.979 54.078 56.048 0.015 0.000 1.180 30 H CB 2.017 31.788 29.762 0.015 0.000 1.758 30 H HN -0.021 nan 8.280 nan 0.000 0.541 31 D N 1.763 122.270 120.400 0.178 0.000 2.738 31 D HA 0.594 5.234 4.640 -0.000 0.000 0.237 31 D C -1.233 175.081 176.300 0.022 0.000 1.123 31 D CA -0.374 53.678 54.000 0.087 0.000 0.856 31 D CB 1.903 42.743 40.800 0.066 0.000 1.552 31 D HN 0.504 nan 8.370 nan 0.000 0.480 32 L N 2.333 123.552 121.223 -0.007 0.000 2.327 32 L HA 0.636 4.976 4.340 -0.000 0.000 0.258 32 L C -0.182 176.667 176.870 -0.035 0.000 1.024 32 L CA -0.595 54.232 54.840 -0.022 0.000 0.825 32 L CB 2.220 44.253 42.059 -0.043 0.000 1.386 32 L HN 0.401 nan 8.230 nan 0.000 0.417 33 N N -0.599 118.090 118.700 -0.019 0.000 3.157 33 N HA 0.822 5.562 4.740 -0.000 0.000 0.291 33 N C -1.865 173.650 175.510 0.008 0.000 1.515 33 N CA -0.881 52.152 53.050 -0.028 0.000 0.807 33 N CB 1.546 40.063 38.487 0.051 0.000 1.672 33 N HN 0.432 nan 8.380 nan 0.000 0.592 34 L N 0.296 121.532 121.223 0.023 0.000 2.912 34 L HA -0.188 4.152 4.340 -0.000 0.000 0.582 34 L C -1.467 175.443 176.870 0.067 0.000 1.001 34 L CA 0.577 55.450 54.840 0.054 0.000 1.305 34 L CB -0.935 41.159 42.059 0.059 0.000 1.620 34 L HN 0.695 nan 8.230 nan 0.000 0.785 35 D N 1.214 121.679 120.400 0.107 0.000 2.583 35 D HA 0.546 5.186 4.640 -0.000 0.000 0.248 35 D C -0.717 175.675 176.300 0.154 0.000 1.209 35 D CA -0.326 53.740 54.000 0.111 0.000 0.848 35 D CB 2.681 43.533 40.800 0.088 0.000 1.431 35 D HN 0.113 nan 8.370 nan 0.000 0.436 36 V N 1.605 121.594 119.914 0.126 0.000 2.450 36 V HA 0.150 4.270 4.120 -0.000 0.000 0.281 36 V C 0.895 177.061 176.094 0.120 0.000 1.019 36 V CA -0.478 61.904 62.300 0.136 0.000 1.062 36 V CB -0.109 31.785 31.823 0.119 0.000 0.979 36 V HN 0.511 nan 8.190 nan 0.000 0.477 37 C N 3.832 123.183 119.300 0.086 0.000 2.396 37 C HA 0.247 4.707 4.460 -0.000 0.000 0.359 37 C C 2.350 177.216 174.990 -0.207 0.000 1.307 37 C CA 0.188 59.176 59.018 -0.049 0.000 2.392 37 C CB 1.378 29.101 27.740 -0.029 0.000 2.245 37 C HN 1.050 nan 8.230 nan 0.000 0.615 38 S N 0.577 116.071 115.700 -0.344 0.000 2.488 38 S HA -0.143 4.327 4.470 -0.000 0.000 0.246 38 S C 1.191 175.541 174.600 -0.417 0.000 0.992 38 S CA 1.353 59.181 58.200 -0.621 0.000 0.963 38 S CB -0.223 62.771 63.200 -0.343 0.000 0.754 38 S HN 0.761 nan 8.310 nan 0.000 0.519 39 K N 0.629 120.887 120.400 -0.236 0.000 2.323 39 K HA 0.329 4.649 4.320 -0.000 0.000 0.232 39 K C 2.173 178.702 176.600 -0.120 0.000 1.068 39 K CA 1.142 57.340 56.287 -0.147 0.000 0.892 39 K CB -0.723 31.726 32.500 -0.085 0.000 1.207 39 K HN 0.594 nan 8.250 nan 0.000 0.456 40 C N -0.869 118.392 119.300 -0.065 0.000 3.154 40 C HA 0.427 4.887 4.460 -0.000 0.000 0.284 40 C C 1.184 176.146 174.990 -0.047 0.000 2.328 40 C CA -0.503 58.462 59.018 -0.090 0.000 1.586 40 C CB 0.059 27.717 27.740 -0.136 0.000 1.551 40 C HN 0.303 nan 8.230 nan 0.000 0.693 41 H N 3.151 122.244 119.070 0.038 0.000 2.607 41 H HA 0.266 4.822 4.556 0.000 0.000 0.367 41 H C -2.069 173.336 175.328 0.128 0.000 1.181 41 H CA -0.326 55.775 56.048 0.088 0.000 1.402 41 H CB 0.418 30.264 29.762 0.139 0.000 1.474 41 H HN 0.390 nan 8.280 nan 0.000 0.596 42 P HA -0.022 nan 4.420 nan 0.000 0.235 42 P C -0.007 177.438 177.300 0.242 0.000 1.765 42 P CA -0.077 63.151 63.100 0.213 0.000 1.034 42 P CB -1.212 30.574 31.700 0.142 0.000 1.984 43 F N 2.074 122.114 119.950 0.150 0.000 2.650 43 F HA -0.115 4.412 4.527 0.000 0.000 0.355 43 F C 1.639 177.568 175.800 0.215 0.000 1.163 43 F CA -0.199 57.897 58.000 0.160 0.000 1.374 43 F CB 0.263 39.364 39.000 0.169 0.000 1.065 43 F HN 0.074 nan 8.300 nan 0.000 0.616 44 F N 2.911 122.251 119.950 -1.017 0.000 2.106 44 F HA -0.284 4.243 4.527 -0.000 0.000 0.299 44 F C 1.519 177.105 175.800 -0.357 0.000 1.082 44 F CA 1.849 59.436 58.000 -0.689 0.000 1.244 44 F CB -1.698 36.779 39.000 -0.871 0.000 0.997 44 F HN 0.500 nan 8.300 nan 0.000 0.486 45 T N 1.273 115.632 114.554 -0.325 0.000 1.466 45 T HA -0.062 4.288 4.350 -0.000 0.000 0.674 45 T C 0.492 175.087 174.700 -0.176 0.000 0.970 45 T CA 0.411 62.503 62.100 -0.014 0.000 3.612 45 T CB -1.560 67.477 68.868 0.283 0.000 1.931 45 T HN 0.773 nan 8.240 nan 0.000 0.343 46 G N 3.330 111.936 108.800 -0.323 0.000 2.406 46 G HA2 0.498 4.458 3.960 -0.000 0.000 0.251 46 G HA3 0.498 4.458 3.960 -0.000 0.000 0.251 46 G C 0.117 174.951 174.900 -0.110 0.000 1.271 46 G CA -0.560 44.376 45.100 -0.273 0.000 0.859 46 G HN 0.855 nan 8.290 nan 0.000 0.540 47 K N 0.872 121.229 120.400 -0.071 0.000 2.617 47 K HA 0.293 4.613 4.320 -0.000 0.000 0.293 47 K C -0.612 175.978 176.600 -0.016 0.000 1.034 47 K CA -0.843 55.427 56.287 -0.028 0.000 0.884 47 K CB 1.035 33.533 32.500 -0.004 0.000 1.541 47 K HN 0.424 nan 8.250 nan 0.000 0.409 48 Q N -0.176 119.623 119.800 -0.002 0.000 2.103 48 Q HA 0.177 4.517 4.340 -0.000 0.000 0.219 48 Q C 0.955 176.919 176.000 -0.060 0.000 0.784 48 Q CA -0.137 55.666 55.803 0.001 0.000 1.014 48 Q CB 1.063 29.872 28.738 0.118 0.000 1.183 48 Q HN 0.649 nan 8.270 nan 0.000 0.469 49 R N 0.396 120.866 120.500 -0.049 0.000 2.312 49 R HA 0.017 4.357 4.340 -0.000 0.000 0.205 49 R C 0.848 177.142 176.300 -0.010 0.000 0.904 49 R CA 0.834 56.917 56.100 -0.029 0.000 1.052 49 R CB -0.206 30.073 30.300 -0.035 0.000 1.014 49 R HN 0.001 nan 8.270 nan 0.000 0.503 50 D N 2.185 122.584 120.400 -0.002 0.000 4.769 50 D HA -0.369 4.271 4.640 -0.000 0.000 0.434 50 D C 1.605 177.895 176.300 -0.016 0.000 1.471 50 D CA 2.545 56.543 54.000 -0.003 0.000 1.222 50 D CB -0.985 39.820 40.800 0.009 0.000 0.703 50 D HN 0.110 nan 8.370 nan 0.000 0.751 51 V N 1.180 121.083 119.914 -0.017 0.000 2.233 51 V HA -0.296 3.824 4.120 -0.000 0.000 0.252 51 V C 2.904 179.006 176.094 0.013 0.000 1.063 51 V CA 3.475 65.766 62.300 -0.015 0.000 1.032 51 V CB -1.312 30.510 31.823 -0.003 0.000 0.645 51 V HN 0.672 nan 8.190 nan 0.000 0.446 52 A N -1.456 121.377 122.820 0.022 0.000 2.016 52 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 52 A C 2.318 179.891 177.584 -0.018 0.000 1.162 52 A CA 1.893 53.937 52.037 0.010 0.000 0.662 52 A CB -0.778 18.231 19.000 0.014 0.000 0.812 52 A HN 0.508 nan 8.150 nan 0.000 0.450 53 T N 0.067 114.610 114.554 -0.018 0.000 2.699 53 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 53 T C 1.793 176.476 174.700 -0.028 0.000 1.036 53 T CA 1.644 63.730 62.100 -0.023 0.000 1.147 53 T CB -0.493 68.365 68.868 -0.017 0.000 0.862 53 T HN 0.579 nan 8.240 nan 0.000 0.446 54 G N 0.075 108.856 108.800 -0.030 0.000 2.708 54 G HA2 0.104 4.064 3.960 -0.000 0.000 0.210 54 G HA3 0.104 4.064 3.960 -0.000 0.000 0.210 54 G C 1.297 176.172 174.900 -0.042 0.000 1.141 54 G CA 0.631 45.707 45.100 -0.040 0.000 0.788 54 G HN 0.570 nan 8.290 nan 0.000 0.531 55 G N 0.097 108.868 108.800 -0.049 0.000 2.985 55 G HA2 0.021 3.981 3.960 -0.000 0.000 0.209 55 G HA3 0.021 3.981 3.960 -0.000 0.000 0.209 55 G C 1.562 176.403 174.900 -0.097 0.000 1.165 55 G CA -0.349 44.702 45.100 -0.081 0.000 0.776 55 G HN 0.438 nan 8.290 nan 0.000 0.541 56 R N -0.159 120.300 120.500 -0.068 0.000 2.293 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.219 56 R C 1.590 177.854 176.300 -0.061 0.000 1.091 56 R CA 1.294 57.356 56.100 -0.064 0.000 1.004 56 R CB -0.013 30.261 30.300 -0.042 0.000 0.865 56 R HN 0.490 nan 8.270 nan 0.000 0.469 57 V N -4.677 115.203 119.914 -0.057 0.000 3.392 57 V HA 0.172 4.292 4.120 -0.000 0.000 0.294 57 V C -0.046 176.018 176.094 -0.050 0.000 1.561 57 V CA -0.629 61.643 62.300 -0.047 0.000 1.056 57 V CB 0.503 32.312 31.823 -0.023 0.000 0.882 57 V HN -0.124 nan 8.190 nan 0.000 0.440 58 D N 2.293 122.653 120.400 -0.067 0.000 2.390 58 D HA 0.252 4.892 4.640 -0.000 0.000 0.249 58 D C 0.346 176.562 176.300 -0.141 0.000 1.144 58 D CA 0.033 53.994 54.000 -0.065 0.000 0.880 58 D CB 1.344 42.118 40.800 -0.044 0.000 1.182 58 D HN 0.287 nan 8.370 nan 0.000 0.451 59 R N 3.341 123.804 120.500 -0.062 0.000 4.306 59 R HA 0.220 4.560 4.340 -0.000 0.000 0.266 59 R C 0.099 176.518 176.300 0.198 0.000 1.624 59 R CA -0.350 55.752 56.100 0.004 0.000 1.487 59 R CB -0.680 29.673 30.300 0.089 0.000 1.441 59 R HN 0.487 nan 8.270 nan 0.000 0.750 60 F N -1.232 118.667 119.950 -0.085 0.000 2.890 60 F HA -0.456 4.071 4.527 -0.000 0.000 0.346 60 F C 1.323 177.085 175.800 -0.064 0.000 0.660 60 F CA 1.346 59.240 58.000 -0.176 0.000 1.091 60 F CB -1.304 37.586 39.000 -0.183 0.000 1.535 60 F HN 0.523 nan 8.300 nan 0.000 0.314 61 N N 0.794 119.613 118.700 0.199 0.000 2.271 61 N HA -0.025 4.715 4.740 -0.000 0.000 0.267 61 N C 1.239 176.844 175.510 0.159 0.000 0.987 61 N CA 0.702 53.881 53.050 0.215 0.000 0.824 61 N CB -0.490 38.091 38.487 0.156 0.000 1.775 61 N HN 0.362 nan 8.380 nan 0.000 0.728 62 K N 0.191 120.653 120.400 0.103 0.000 2.519 62 K HA 0.084 4.404 4.320 -0.000 0.000 0.196 62 K C 1.177 177.815 176.600 0.064 0.000 1.041 62 K CA 0.831 57.160 56.287 0.070 0.000 0.954 62 K CB 0.247 32.777 32.500 0.050 0.000 0.774 62 K HN 0.021 nan 8.250 nan 0.000 0.480 63 R N -0.751 119.793 120.500 0.074 0.000 2.437 63 R HA 0.115 4.455 4.340 -0.000 0.000 0.184 63 R C 1.796 178.129 176.300 0.055 0.000 0.850 63 R CA 0.231 56.353 56.100 0.038 0.000 1.073 63 R CB -1.061 29.221 30.300 -0.029 0.000 1.336 63 R HN 0.106 nan 8.270 nan 0.000 0.640 64 F N 3.463 123.399 119.950 -0.022 0.000 2.135 64 F HA -0.309 4.218 4.527 -0.000 0.000 0.300 64 F C 1.657 177.464 175.800 0.012 0.000 1.074 64 F CA 2.236 60.236 58.000 0.000 0.000 1.262 64 F CB -0.122 38.899 39.000 0.034 0.000 1.013 64 F HN 0.096 nan 8.300 nan 0.000 0.489 65 N N 0.001 118.749 118.700 0.079 0.000 2.280 65 N HA 0.051 4.791 4.740 -0.000 0.000 0.192 65 N C 1.446 176.943 175.510 -0.021 0.000 1.109 65 N CA 0.332 53.402 53.050 0.033 0.000 0.855 65 N CB -0.301 38.253 38.487 0.112 0.000 0.974 65 N HN 0.381 nan 8.380 nan 0.000 0.482 66 I N 1.091 121.639 120.570 -0.038 0.000 2.163 66 I HA -0.155 4.015 4.170 -0.000 0.000 0.243 66 I C -0.681 175.411 176.117 -0.041 0.000 1.085 66 I CA 1.050 62.335 61.300 -0.024 0.000 1.347 66 I CB -1.027 36.974 38.000 0.001 0.000 1.044 66 I HN 0.146 nan 8.210 nan 0.000 0.408 67 P HA -0.112 nan 4.420 nan 0.000 0.221 67 P C 1.307 178.575 177.300 -0.053 0.000 1.145 67 P CA 1.374 64.431 63.100 -0.073 0.000 0.795 67 P CB -0.131 31.500 31.700 -0.114 0.000 0.775 68 G N -1.407 107.360 108.800 -0.055 0.000 2.762 68 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.209 68 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.209 68 G C 1.594 176.491 174.900 -0.006 0.000 1.134 68 G CA 0.498 45.582 45.100 -0.026 0.000 0.781 68 G HN 0.261 nan 8.290 nan 0.000 0.528 69 S N -0.072 115.626 115.700 -0.002 0.000 2.349 69 S HA 0.092 4.562 4.470 -0.000 0.000 0.216 69 S C 1.131 175.734 174.600 0.005 0.000 1.033 69 S CA 1.147 59.351 58.200 0.006 0.000 1.021 69 S CB -0.019 63.187 63.200 0.009 0.000 0.968 69 S HN 0.216 nan 8.310 nan 0.000 0.426 70 K N 0.000 120.402 120.400 0.003 0.000 2.780 70 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 70 K CA 0.000 56.289 56.287 0.004 0.000 0.838 70 K CB 0.000 32.503 32.500 0.006 0.000 1.064 70 K HN 0.000 nan 8.250 nan 0.000 0.543