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 1vs8_1_Z 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 0.000 175.812 176.300 -0.814 0.000 0.000 1 M CA 0.000 54.287 55.300 -1.688 0.000 0.000 1 M CB 0.000 32.060 32.600 -0.900 0.000 0.000 2 K N 0.326 120.507 120.400 -0.365 0.000 2.614 2 K HA 0.201 4.521 4.320 -0.000 0.000 0.190 2 K C -0.686 175.858 176.600 -0.094 0.000 1.255 2 K CA -0.371 55.822 56.287 -0.158 0.000 1.099 2 K CB 1.029 33.449 32.500 -0.134 0.000 1.023 2 K HN -0.092 nan 8.250 nan 0.000 0.576 3 K N 2.905 123.246 120.400 -0.098 0.000 4.892 3 K HA -0.229 4.091 4.320 -0.000 0.000 0.344 3 K C 0.187 176.754 176.600 -0.054 0.000 0.694 3 K CA 0.601 56.853 56.287 -0.057 0.000 0.860 3 K CB -1.035 31.454 32.500 -0.018 0.000 2.037 3 K HN 0.305 nan 8.250 nan 0.000 0.334 4 D N 0.712 121.055 120.400 -0.095 0.000 2.263 4 D HA -0.222 4.418 4.640 -0.000 0.000 0.193 4 D C 1.004 177.252 176.300 -0.087 0.000 1.013 4 D CA 1.908 55.834 54.000 -0.124 0.000 0.892 4 D CB -0.120 40.559 40.800 -0.202 0.000 0.909 4 D HN 0.668 nan 8.370 nan 0.000 0.449 5 I N -3.462 117.082 120.570 -0.043 0.000 2.418 5 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 5 I C -0.059 176.125 176.117 0.112 0.000 1.008 5 I CA -0.940 60.368 61.300 0.012 0.000 1.104 5 I CB 1.732 39.738 38.000 0.010 0.000 1.264 5 I HN 0.047 nan 8.210 nan 0.000 0.438 6 H N 4.731 123.789 119.070 -0.019 0.000 2.765 6 H HA -0.070 4.486 4.556 -0.000 0.000 0.332 6 H C -2.295 173.035 175.328 0.002 0.000 1.180 6 H CA -0.423 55.623 56.048 -0.004 0.000 1.142 6 H CB -0.320 29.444 29.762 0.004 0.000 1.576 6 H HN 0.594 nan 8.280 nan 0.000 0.420 7 P HA 0.054 nan 4.420 nan 0.000 0.260 7 P C -0.567 176.794 177.300 0.102 0.000 1.185 7 P CA 0.672 63.820 63.100 0.079 0.000 0.763 7 P CB 0.893 32.620 31.700 0.044 0.000 0.776 8 K N 3.121 123.566 120.400 0.076 0.000 2.525 8 K HA 0.513 4.833 4.320 -0.000 0.000 0.254 8 K C -1.115 175.618 176.600 0.222 0.000 0.934 8 K CA -0.601 55.746 56.287 0.101 0.000 0.802 8 K CB 2.280 34.791 32.500 0.018 0.000 1.295 8 K HN 0.441 nan 8.250 nan 0.000 0.433 9 Y N -0.243 120.054 120.300 -0.005 0.000 2.871 9 Y HA 0.110 4.660 4.550 -0.000 0.000 0.331 9 Y C -0.573 175.323 175.900 -0.007 0.000 1.378 9 Y CA -1.017 57.078 58.100 -0.008 0.000 1.079 9 Y CB 1.074 39.531 38.460 -0.007 0.000 1.441 9 Y HN 0.628 nan 8.280 nan 0.000 0.446 10 E N 2.798 122.597 120.200 -0.670 0.000 3.506 10 E HA -0.178 4.172 4.350 -0.000 0.000 0.233 10 E C -0.954 175.552 176.600 -0.158 0.000 0.936 10 E CA 0.971 57.104 56.400 -0.445 0.000 0.931 10 E CB -0.210 29.241 29.700 -0.415 0.000 0.864 10 E HN 0.350 nan 8.360 nan 0.000 0.551 11 E N 2.282 122.407 120.200 -0.125 0.000 2.204 11 E HA 0.289 4.639 4.350 -0.000 0.000 0.276 11 E C -0.082 176.480 176.600 -0.064 0.000 0.974 11 E CA -0.933 55.430 56.400 -0.061 0.000 0.815 11 E CB 1.042 30.719 29.700 -0.038 0.000 1.119 11 E HN 0.244 nan 8.360 nan 0.000 0.393 12 I N -0.482 120.062 120.570 -0.042 0.000 2.566 12 I HA 0.492 4.662 4.170 -0.000 0.000 0.303 12 I C 0.492 176.592 176.117 -0.029 0.000 0.983 12 I CA -0.366 60.911 61.300 -0.039 0.000 1.235 12 I CB 1.206 39.189 38.000 -0.029 0.000 1.386 12 I HN 0.591 nan 8.210 nan 0.000 0.494 13 T N 0.610 115.147 114.554 -0.029 0.000 2.587 13 T HA 0.968 5.318 4.350 -0.000 0.000 0.282 13 T C -0.660 174.028 174.700 -0.019 0.000 1.018 13 T CA -0.336 61.752 62.100 -0.022 0.000 1.120 13 T CB 0.888 69.743 68.868 -0.023 0.000 1.538 13 T HN 1.226 nan 8.240 nan 0.000 0.480 14 A N 0.152 122.962 122.820 -0.016 0.000 2.566 14 A HA 0.839 5.159 4.320 -0.000 0.000 0.292 14 A C -0.305 177.271 177.584 -0.014 0.000 1.112 14 A CA -0.770 51.258 52.037 -0.014 0.000 0.707 14 A CB 1.578 20.571 19.000 -0.011 0.000 1.302 14 A HN 0.831 nan 8.150 nan 0.000 0.409 15 S N -1.080 114.612 115.700 -0.013 0.000 2.693 15 S HA 0.639 5.109 4.470 -0.000 0.000 0.276 15 S C -0.732 173.862 174.600 -0.009 0.000 1.192 15 S CA -0.303 57.890 58.200 -0.012 0.000 0.994 15 S CB 0.987 64.180 63.200 -0.012 0.000 1.012 15 S HN 0.892 nan 8.310 nan 0.000 0.550 16 C N 2.122 121.417 119.300 -0.008 0.000 2.789 16 C HA 0.343 4.803 4.460 -0.000 0.000 0.367 16 C C 1.026 176.012 174.990 -0.006 0.000 1.062 16 C CA -1.028 57.986 59.018 -0.006 0.000 1.297 16 C CB 0.448 28.185 27.740 -0.006 0.000 1.794 16 C HN 0.964 nan 8.230 nan 0.000 0.474 17 S N -0.158 115.539 115.700 -0.005 0.000 2.679 17 S HA 0.128 4.598 4.470 -0.000 0.000 0.233 17 S C 1.117 175.715 174.600 -0.004 0.000 0.951 17 S CA 0.475 58.672 58.200 -0.005 0.000 0.973 17 S CB -0.683 62.514 63.200 -0.005 0.000 0.778 17 S HN 1.027 nan 8.310 nan 0.000 0.477 18 C N -0.850 118.447 119.300 -0.004 0.000 5.885 18 C HA -0.247 4.213 4.460 -0.000 0.000 0.328 18 C C 2.489 177.477 174.990 -0.003 0.000 2.433 18 C CA 0.562 59.578 59.018 -0.003 0.000 2.197 18 C CB -1.843 25.895 27.740 -0.003 0.000 3.236 18 C HN 0.757 nan 8.230 nan 0.000 0.260 19 G N 1.278 110.076 108.800 -0.003 0.000 2.937 19 G HA2 0.258 4.218 3.960 -0.000 0.000 0.160 19 G HA3 0.258 4.218 3.960 -0.000 0.000 0.160 19 G C 0.034 174.932 174.900 -0.003 0.000 1.863 19 G CA 1.167 46.265 45.100 -0.003 0.000 0.941 19 G HN 1.001 nan 8.290 nan 0.000 0.419 20 N N -1.289 117.409 118.700 -0.003 0.000 2.425 20 N HA 0.457 5.197 4.740 -0.000 0.000 0.268 20 N C -0.941 174.567 175.510 -0.004 0.000 0.991 20 N CA -0.194 52.854 53.050 -0.003 0.000 0.931 20 N CB 1.664 40.149 38.487 -0.003 0.000 1.130 20 N HN 0.705 nan 8.380 nan 0.000 0.493 21 V N 3.686 123.597 119.914 -0.004 0.000 2.558 21 V HA 0.195 4.315 4.120 -0.000 0.000 0.274 21 V C -1.643 174.448 176.094 -0.005 0.000 1.805 21 V CA -0.617 61.680 62.300 -0.005 0.000 0.813 21 V CB 1.198 33.017 31.823 -0.005 0.000 1.349 21 V HN 0.764 nan 8.190 nan 0.000 0.395 22 M N 3.970 123.567 119.600 -0.006 0.000 4.202 22 M HA 0.256 4.736 4.480 -0.000 0.000 0.547 22 M C -0.032 176.264 176.300 -0.008 0.000 1.902 22 M CA -0.159 55.137 55.300 -0.007 0.000 0.619 22 M CB 0.757 33.353 32.600 -0.006 0.000 1.492 22 M HN 0.664 nan 8.290 nan 0.000 0.589 23 K N 2.819 123.214 120.400 -0.008 0.000 2.437 23 K HA 0.102 4.422 4.320 -0.000 0.000 0.277 23 K C 0.643 177.236 176.600 -0.012 0.000 1.073 23 K CA 0.150 56.431 56.287 -0.010 0.000 1.105 23 K CB 0.474 32.968 32.500 -0.010 0.000 0.881 23 K HN 0.318 nan 8.250 nan 0.000 0.475 24 I N 0.616 121.179 120.570 -0.012 0.000 2.948 24 I HA -0.045 4.125 4.170 -0.000 0.000 0.303 24 I C 0.504 176.609 176.117 -0.020 0.000 1.224 24 I CA 0.354 61.644 61.300 -0.015 0.000 1.442 24 I CB 0.100 38.091 38.000 -0.015 0.000 1.328 24 I HN 0.631 nan 8.210 nan 0.000 0.578 25 R N 3.909 124.395 120.500 -0.024 0.000 3.322 25 R HA 0.754 5.094 4.340 -0.000 0.000 0.189 25 R C -1.002 175.273 176.300 -0.041 0.000 1.510 25 R CA 0.426 56.507 56.100 -0.031 0.000 0.827 25 R CB 0.625 30.907 30.300 -0.031 0.000 1.856 25 R HN 1.120 nan 8.270 nan 0.000 0.497 26 S N -1.736 113.932 115.700 -0.054 0.000 2.756 26 S HA 0.189 4.659 4.470 -0.000 0.000 0.295 26 S C -0.633 173.908 174.600 -0.098 0.000 0.945 26 S CA -0.376 57.779 58.200 -0.075 0.000 0.838 26 S CB 0.506 63.657 63.200 -0.082 0.000 1.042 26 S HN 0.627 nan 8.310 nan 0.000 0.467 27 T N 0.369 114.852 114.554 -0.119 0.000 3.057 27 T HA 0.846 5.196 4.350 -0.000 0.000 0.312 27 T C 1.020 175.578 174.700 -0.237 0.000 1.227 27 T CA 0.883 62.900 62.100 -0.138 0.000 0.929 27 T CB 0.461 69.266 68.868 -0.105 0.000 1.986 27 T HN 1.883 nan 8.240 nan 0.000 0.579 28 V N -3.416 116.336 119.914 -0.269 0.000 5.311 28 V HA 0.583 4.703 4.120 -0.000 0.000 0.119 28 V C 1.207 177.169 176.094 -0.219 0.000 1.232 28 V CA 0.391 62.409 62.300 -0.470 0.000 0.820 28 V CB -1.063 30.555 31.823 -0.343 0.000 0.965 28 V HN 1.497 nan 8.190 nan 0.000 0.675 29 G N 0.542 109.287 108.800 -0.092 0.000 2.390 29 G HA2 0.154 4.114 3.960 -0.000 0.000 0.202 29 G HA3 0.154 4.114 3.960 -0.000 0.000 0.202 29 G C -0.952 173.936 174.900 -0.019 0.000 1.210 29 G CA 0.106 45.228 45.100 0.037 0.000 1.271 29 G HN 1.133 nan 8.290 nan 0.000 0.543 30 H N 1.091 120.203 119.070 0.070 0.000 3.181 30 H HA 0.318 4.874 4.556 -0.000 0.000 0.331 30 H C 0.182 175.549 175.328 0.065 0.000 0.988 30 H CA -0.493 55.587 56.048 0.053 0.000 1.449 30 H CB 1.961 31.737 29.762 0.022 0.000 1.749 30 H HN 0.489 nan 8.280 nan 0.000 0.501 31 D N 2.501 122.981 120.400 0.133 0.000 1.872 31 D HA -0.095 4.545 4.640 -0.000 0.000 0.274 31 D C 0.856 177.217 176.300 0.101 0.000 1.117 31 D CA 0.852 54.913 54.000 0.101 0.000 0.998 31 D CB 0.418 41.264 40.800 0.076 0.000 1.521 31 D HN 0.326 nan 8.370 nan 0.000 0.549 32 L N -0.496 120.784 121.223 0.096 0.000 0.600 32 L HA -0.261 4.079 4.340 -0.000 0.000 0.356 32 L C -0.254 176.668 176.870 0.086 0.000 1.022 32 L CA 0.911 55.805 54.840 0.090 0.000 1.223 32 L CB -1.567 40.549 42.059 0.095 0.000 0.047 32 L HN 0.730 nan 8.230 nan 0.000 0.094 33 N N -0.360 118.397 118.700 0.096 0.000 2.864 33 N HA 0.600 5.340 4.740 -0.000 0.000 0.247 33 N C -1.204 174.390 175.510 0.140 0.000 1.071 33 N CA -0.719 52.411 53.050 0.132 0.000 1.056 33 N CB 2.050 40.664 38.487 0.212 0.000 1.661 33 N HN 0.448 nan 8.380 nan 0.000 0.570 34 L N 0.459 121.766 121.223 0.140 0.000 3.223 34 L HA 0.605 4.945 4.340 -0.000 0.000 0.228 34 L C -0.997 175.983 176.870 0.182 0.000 1.946 34 L CA 0.460 55.380 54.840 0.133 0.000 1.946 34 L CB -0.140 41.966 42.059 0.078 0.000 1.990 34 L HN 0.757 nan 8.230 nan 0.000 0.553 35 D N 0.055 120.553 120.400 0.163 0.000 10.695 35 D HA -0.075 4.565 4.640 -0.000 0.000 0.330 35 D C -0.711 175.760 176.300 0.285 0.000 3.085 35 D CA 0.938 55.085 54.000 0.244 0.000 2.708 35 D CB -0.427 40.538 40.800 0.275 0.000 1.181 35 D HN 0.417 nan 8.370 nan 0.000 0.923 36 V N -0.834 119.285 119.914 0.342 0.000 2.674 36 V HA 0.389 4.509 4.120 -0.000 0.000 0.279 36 V C 0.323 176.652 176.094 0.391 0.000 1.051 36 V CA -1.096 61.380 62.300 0.293 0.000 0.912 36 V CB 1.381 33.298 31.823 0.157 0.000 1.044 36 V HN 0.943 nan 8.190 nan 0.000 0.464 37 C N 3.419 122.914 119.300 0.324 0.000 2.657 37 C HA 0.450 4.910 4.460 -0.000 0.000 0.420 37 C C 1.804 176.896 174.990 0.170 0.000 1.323 37 C CA 1.278 60.386 59.018 0.149 0.000 1.894 37 C CB 0.988 28.709 27.740 -0.032 0.000 2.681 37 C HN 1.297 nan 8.230 nan 0.000 0.613 38 S N 2.500 118.278 115.700 0.130 0.000 2.574 38 S HA 0.275 4.745 4.470 -0.000 0.000 0.242 38 S C 1.000 175.627 174.600 0.046 0.000 0.982 38 S CA 0.009 58.288 58.200 0.132 0.000 0.977 38 S CB -0.410 62.914 63.200 0.208 0.000 0.814 38 S HN 0.854 nan 8.310 nan 0.000 0.464 39 K N 0.010 120.400 120.400 -0.016 0.000 2.413 39 K HA 0.277 4.597 4.320 -0.000 0.000 0.204 39 K C 0.460 177.048 176.600 -0.019 0.000 1.041 39 K CA 0.443 56.702 56.287 -0.048 0.000 1.082 39 K CB 0.627 33.046 32.500 -0.134 0.000 0.871 39 K HN 0.636 nan 8.250 nan 0.000 0.535 40 C N -3.173 116.161 119.300 0.057 0.000 3.382 40 C HA 0.267 4.727 4.460 -0.000 0.000 0.140 40 C C -0.435 174.725 174.990 0.283 0.000 2.680 40 C CA -0.663 58.437 59.018 0.137 0.000 0.847 40 C CB 0.433 28.247 27.740 0.124 0.000 1.444 40 C HN 0.251 nan 8.230 nan 0.000 0.659 41 H N 2.400 121.626 119.070 0.260 0.000 2.980 41 H HA 0.635 5.191 4.556 -0.000 0.000 0.367 41 H C -2.978 172.541 175.328 0.319 0.000 1.206 41 H CA -1.240 54.936 56.048 0.213 0.000 1.126 41 H CB 2.424 32.247 29.762 0.101 0.000 1.838 41 H HN 0.329 nan 8.280 nan 0.000 0.552 42 P HA 0.028 nan 4.420 nan 0.000 0.262 42 P C -0.905 176.500 177.300 0.174 0.000 1.455 42 P CA 0.287 63.403 63.100 0.026 0.000 1.217 42 P CB -0.942 30.676 31.700 -0.137 0.000 1.625 43 F N 4.439 124.490 119.950 0.168 0.000 2.445 43 F HA 0.250 4.777 4.527 -0.000 0.000 0.359 43 F C 1.262 177.261 175.800 0.331 0.000 1.101 43 F CA -0.437 57.733 58.000 0.284 0.000 1.177 43 F CB -0.005 39.177 39.000 0.302 0.000 1.110 43 F HN 0.223 nan 8.300 nan 0.000 0.522 44 F N 0.796 120.889 119.950 0.238 0.000 2.377 44 F HA 0.843 5.370 4.527 0.000 0.000 0.335 44 F C -0.005 175.881 175.800 0.142 0.000 1.099 44 F CA -0.598 57.499 58.000 0.161 0.000 1.072 44 F CB 1.389 40.435 39.000 0.078 0.000 1.417 44 F HN 0.360 nan 8.300 nan 0.000 0.495 45 T N -0.429 113.987 114.554 -0.230 0.000 3.168 45 T HA 0.407 4.757 4.350 -0.000 0.000 0.373 45 T C -0.921 173.723 174.700 -0.092 0.000 1.681 45 T CA -0.293 61.585 62.100 -0.370 0.000 1.135 45 T CB 0.624 69.332 68.868 -0.267 0.000 1.477 45 T HN 1.241 nan 8.240 nan 0.000 0.480 46 G N 3.808 112.545 108.800 -0.104 0.000 2.391 46 G HA2 0.571 4.531 3.960 -0.000 0.000 0.305 46 G HA3 0.571 4.531 3.960 -0.000 0.000 0.305 46 G C -0.358 174.520 174.900 -0.036 0.000 1.072 46 G CA -0.406 44.687 45.100 -0.013 0.000 1.016 46 G HN 0.844 nan 8.290 nan 0.000 0.418 47 K N 1.812 122.212 120.400 -0.001 0.000 2.435 47 K HA 0.544 4.864 4.320 -0.000 0.000 0.251 47 K C -0.390 176.226 176.600 0.027 0.000 0.954 47 K CA -1.063 55.221 56.287 -0.004 0.000 0.820 47 K CB 1.909 34.405 32.500 -0.007 0.000 1.292 47 K HN 0.303 nan 8.250 nan 0.000 0.436 48 Q N 1.896 121.712 119.800 0.027 0.000 2.584 48 Q HA 0.023 4.363 4.340 -0.000 0.000 0.218 48 Q C 0.714 176.717 176.000 0.004 0.000 1.079 48 Q CA 0.462 56.301 55.803 0.060 0.000 1.008 48 Q CB 1.153 29.920 28.738 0.048 0.000 1.267 48 Q HN 0.854 nan 8.270 nan 0.000 0.586 49 R N 1.020 121.489 120.500 -0.051 0.000 2.064 49 R HA -0.145 4.195 4.340 -0.000 0.000 0.228 49 R C 1.171 177.421 176.300 -0.084 0.000 1.144 49 R CA 2.089 58.118 56.100 -0.118 0.000 0.932 49 R CB -0.335 29.795 30.300 -0.283 0.000 0.833 49 R HN 0.663 nan 8.270 nan 0.000 0.429 50 D N -0.340 120.002 120.400 -0.097 0.000 2.403 50 D HA -0.074 4.566 4.640 -0.000 0.000 0.227 50 D C 1.247 177.515 176.300 -0.054 0.000 0.995 50 D CA 0.396 54.356 54.000 -0.067 0.000 0.928 50 D CB 0.399 41.155 40.800 -0.073 0.000 0.887 50 D HN 0.081 nan 8.370 nan 0.000 0.529 51 V N -0.468 119.413 119.914 -0.056 0.000 2.949 51 V HA 0.069 4.189 4.120 -0.000 0.000 0.245 51 V C 2.181 178.283 176.094 0.014 0.000 1.086 51 V CA 1.074 63.358 62.300 -0.028 0.000 1.097 51 V CB 0.143 31.941 31.823 -0.042 0.000 0.762 51 V HN 0.212 nan 8.190 nan 0.000 0.470 52 A N -0.483 122.338 122.820 0.002 0.000 1.877 52 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 52 A C 1.800 179.398 177.584 0.024 0.000 1.186 52 A CA 2.160 54.207 52.037 0.016 0.000 0.620 52 A CB -0.611 18.389 19.000 0.000 0.000 0.822 52 A HN 0.465 nan 8.150 nan 0.000 0.443 53 T N -2.836 111.725 114.554 0.010 0.000 2.701 53 T HA 0.418 4.768 4.350 -0.000 0.000 0.303 53 T C 1.419 176.147 174.700 0.047 0.000 1.030 53 T CA 1.363 63.474 62.100 0.018 0.000 1.010 53 T CB 0.352 69.224 68.868 0.006 0.000 1.007 53 T HN 1.743 nan 8.240 nan 0.000 0.532 54 G N 1.230 110.060 108.800 0.051 0.000 3.909 54 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 54 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 54 G C 1.422 176.365 174.900 0.072 0.000 1.404 54 G CA 0.590 45.730 45.100 0.067 0.000 0.905 54 G HN 1.325 nan 8.290 nan 0.000 0.589 55 G N 0.527 109.377 108.800 0.084 0.000 2.404 55 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.215 55 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.215 55 G C 1.644 176.629 174.900 0.143 0.000 1.174 55 G CA 1.905 47.075 45.100 0.116 0.000 0.780 55 G HN 0.903 nan 8.290 nan 0.000 0.537 56 R N 0.226 120.781 120.500 0.093 0.000 2.152 56 R HA 0.010 4.350 4.340 -0.000 0.000 0.232 56 R C 2.277 178.597 176.300 0.034 0.000 1.117 56 R CA 1.149 57.271 56.100 0.036 0.000 0.981 56 R CB -0.343 29.948 30.300 -0.016 0.000 0.870 56 R HN 0.255 nan 8.270 nan 0.000 0.451 57 V N 0.871 120.812 119.914 0.045 0.000 2.216 57 V HA -0.174 3.946 4.120 -0.000 0.000 0.243 57 V C 1.354 177.476 176.094 0.047 0.000 1.044 57 V CA 2.250 64.572 62.300 0.036 0.000 0.995 57 V CB -0.236 31.608 31.823 0.036 0.000 0.633 57 V HN 0.432 nan 8.190 nan 0.000 0.446 58 D N -2.376 118.060 120.400 0.061 0.000 2.914 58 D HA 0.240 4.880 4.640 -0.000 0.000 0.349 58 D C 0.837 177.183 176.300 0.077 0.000 1.540 58 D CA -0.008 54.030 54.000 0.063 0.000 0.778 58 D CB 0.496 41.320 40.800 0.041 0.000 1.213 58 D HN 0.331 nan 8.370 nan 0.000 0.451 59 R N -0.839 119.730 120.500 0.115 0.000 2.875 59 R HA 0.270 4.610 4.340 -0.000 0.000 0.110 59 R C 0.986 177.412 176.300 0.210 0.000 1.387 59 R CA -0.107 56.062 56.100 0.115 0.000 1.147 59 R CB 0.158 30.513 30.300 0.091 0.000 1.019 59 R HN -0.054 nan 8.270 nan 0.000 0.411 60 F N 0.945 120.917 119.950 0.036 0.000 2.565 60 F HA -0.470 4.057 4.527 -0.000 0.000 0.684 60 F C 0.797 176.639 175.800 0.069 0.000 0.487 60 F CA 2.543 60.573 58.000 0.049 0.000 0.725 60 F CB -1.146 37.877 39.000 0.039 0.000 1.613 60 F HN 0.463 nan 8.300 nan 0.000 0.264 61 N N -0.044 118.452 118.700 -0.340 0.000 2.510 61 N HA 0.001 4.741 4.740 -0.000 0.000 0.186 61 N C 0.987 176.408 175.510 -0.149 0.000 1.051 61 N CA 0.364 53.157 53.050 -0.428 0.000 0.877 61 N CB 0.193 38.394 38.487 -0.477 0.000 1.183 61 N HN 0.309 nan 8.380 nan 0.000 0.443 62 K N 1.179 121.543 120.400 -0.060 0.000 2.589 62 K HA -0.024 4.296 4.320 -0.000 0.000 0.192 62 K C 1.164 177.766 176.600 0.004 0.000 1.029 62 K CA 0.306 56.581 56.287 -0.020 0.000 1.031 62 K CB 0.446 32.950 32.500 0.005 0.000 0.821 62 K HN 0.148 nan 8.250 nan 0.000 0.502 63 R N -0.541 119.970 120.500 0.018 0.000 2.215 63 R HA 0.198 4.538 4.340 -0.000 0.000 0.190 63 R C 1.731 178.063 176.300 0.054 0.000 0.968 63 R CA 0.158 56.278 56.100 0.032 0.000 1.122 63 R CB -0.748 29.578 30.300 0.044 0.000 1.151 63 R HN 0.052 nan 8.270 nan 0.000 0.582 64 F N 2.493 122.384 119.950 -0.099 0.000 2.184 64 F HA -0.345 4.182 4.527 -0.000 0.000 0.301 64 F C 1.234 176.968 175.800 -0.110 0.000 1.076 64 F CA 2.034 59.965 58.000 -0.116 0.000 1.295 64 F CB -0.028 38.859 39.000 -0.187 0.000 1.026 64 F HN 0.271 nan 8.300 nan 0.000 0.494 65 N N 0.833 119.636 118.700 0.170 0.000 2.205 65 N HA -0.242 4.498 4.740 -0.000 0.000 0.186 65 N C 1.582 177.127 175.510 0.058 0.000 1.015 65 N CA 1.863 54.961 53.050 0.079 0.000 0.862 65 N CB -0.778 37.713 38.487 0.006 0.000 0.986 65 N HN 0.227 nan 8.380 nan 0.000 0.429 66 I N 0.907 121.497 120.570 0.033 0.000 2.127 66 I HA -0.116 4.054 4.170 -0.000 0.000 0.241 66 I C -0.563 175.554 176.117 -0.001 0.000 1.075 66 I CA 1.068 62.371 61.300 0.005 0.000 1.334 66 I CB -2.423 35.570 38.000 -0.011 0.000 1.040 66 I HN 0.084 nan 8.210 nan 0.000 0.405 67 P HA -0.104 nan 4.420 nan 0.000 0.222 67 P C 1.713 179.022 177.300 0.014 0.000 1.142 67 P CA 1.481 64.550 63.100 -0.053 0.000 0.788 67 P CB -0.248 31.336 31.700 -0.194 0.000 0.767 68 G N 0.178 109.020 108.800 0.069 0.000 2.446 68 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 68 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 68 G C 1.054 175.973 174.900 0.032 0.000 1.168 68 G CA 1.071 46.214 45.100 0.071 0.000 0.771 68 G HN 0.430 nan 8.290 nan 0.000 0.551 69 S N 1.077 116.787 115.700 0.016 0.000 2.596 69 S HA 0.347 4.817 4.470 -0.000 0.000 0.248 69 S C 0.631 175.230 174.600 -0.001 0.000 1.162 69 S CA -0.378 57.826 58.200 0.006 0.000 1.185 69 S CB -0.288 62.913 63.200 0.002 0.000 0.833 69 S HN 0.732 nan 8.310 nan 0.000 0.472 70 K N 0.000 120.399 120.400 -0.002 0.000 2.780 70 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 70 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 70 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 70 K HN 0.000 nan 8.250 nan 0.000 0.543