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 1taf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLYGSSISAE SMKVIAESIG VGSLSDDAAK ELAEDVSIKL KRIVQDAAKF DATA SEQUENCE MNHAKRQKLS VRDIDMSLKV 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 0.000 176.127 176.300 -0.289 0.000 0.000 1 M CA 0.000 55.198 55.300 -0.170 0.000 0.000 1 M CB 0.000 32.542 32.600 -0.096 0.000 0.000 2 L N 1.844 122.947 121.223 -0.199 0.000 2.307 2 L HA 0.459 4.799 4.340 0.000 0.000 0.282 2 L C -1.352 175.453 176.870 -0.109 0.000 1.051 2 L CA -0.699 54.029 54.840 -0.187 0.000 0.804 2 L CB 1.095 43.111 42.059 -0.071 0.000 1.197 2 L HN 0.193 nan 8.230 nan 0.000 0.431 3 Y N 1.392 121.691 120.300 -0.000 0.000 2.403 3 Y HA 0.696 5.246 4.550 0.000 0.000 0.323 3 Y C 0.900 176.800 175.900 0.000 0.000 1.226 3 Y CA -0.413 57.687 58.100 -0.000 0.000 1.235 3 Y CB 1.366 39.826 38.460 -0.001 0.000 1.248 3 Y HN 0.761 nan 8.280 nan 0.000 0.489 4 G N 0.500 109.406 108.800 0.177 0.000 2.681 4 G HA2 -0.146 3.814 3.960 0.000 0.000 0.220 4 G HA3 -0.146 3.814 3.960 0.000 0.000 0.220 4 G C -0.648 174.290 174.900 0.065 0.000 1.353 4 G CA -0.555 44.600 45.100 0.092 0.000 0.872 4 G HN 0.662 nan 8.290 nan 0.000 0.557 5 S N -0.301 115.425 115.700 0.043 0.000 2.617 5 S HA 0.777 5.247 4.470 0.000 0.000 0.269 5 S C 0.489 175.104 174.600 0.025 0.000 1.292 5 S CA 0.490 58.708 58.200 0.031 0.000 1.010 5 S CB 1.353 64.567 63.200 0.023 0.000 0.944 5 S HN 1.991 nan 8.310 nan 0.000 0.536 6 S N 0.502 116.213 115.700 0.019 0.000 2.550 6 S HA 0.531 5.001 4.470 0.000 0.000 0.270 6 S C -0.849 173.757 174.600 0.010 0.000 1.145 6 S CA -0.977 57.230 58.200 0.012 0.000 0.852 6 S CB 0.507 63.712 63.200 0.009 0.000 1.119 6 S HN 0.419 nan 8.310 nan 0.000 0.465 7 I N 3.396 123.970 120.570 0.007 0.000 2.692 7 I HA 0.160 4.330 4.170 0.000 0.000 0.284 7 I C 1.411 177.531 176.117 0.005 0.000 1.159 7 I CA 0.351 61.655 61.300 0.006 0.000 1.423 7 I CB 0.681 38.684 38.000 0.005 0.000 1.380 7 I HN 1.004 nan 8.210 nan 0.000 0.580 8 S N 4.666 120.369 115.700 0.005 0.000 2.585 8 S HA 0.332 4.802 4.470 0.000 0.000 0.273 8 S C 1.110 175.712 174.600 0.003 0.000 1.339 8 S CA -0.155 58.047 58.200 0.004 0.000 1.028 8 S CB 1.373 64.575 63.200 0.004 0.000 0.906 8 S HN 0.717 nan 8.310 nan 0.000 0.528 9 A N 0.910 123.731 122.820 0.002 0.000 2.015 9 A HA -0.039 4.281 4.320 0.000 0.000 0.219 9 A C 2.037 179.622 177.584 0.001 0.000 1.163 9 A CA 1.620 53.657 52.037 0.001 0.000 0.646 9 A CB -1.005 17.995 19.000 0.000 0.000 0.806 9 A HN 0.948 nan 8.150 nan 0.000 0.448 10 E N 0.639 120.840 120.200 0.002 0.000 2.110 10 E HA -0.107 4.243 4.350 0.000 0.000 0.193 10 E C 2.053 178.654 176.600 0.002 0.000 0.988 10 E CA 1.642 58.043 56.400 0.002 0.000 0.804 10 E CB -0.373 29.329 29.700 0.002 0.000 0.745 10 E HN 0.489 nan 8.360 nan 0.000 0.458 11 S N -0.013 115.688 115.700 0.002 0.000 2.419 11 S HA -0.118 4.352 4.470 0.000 0.000 0.233 11 S C 1.702 176.303 174.600 0.002 0.000 1.016 11 S CA 1.213 59.414 58.200 0.002 0.000 0.974 11 S CB -0.170 63.032 63.200 0.003 0.000 0.786 11 S HN 0.310 nan 8.310 nan 0.000 0.492 12 M N 1.378 120.978 119.600 0.001 0.000 2.229 12 M HA 0.019 4.499 4.480 0.000 0.000 0.264 12 M C 1.778 178.078 176.300 0.001 0.000 1.063 12 M CA 1.174 56.475 55.300 0.001 0.000 1.114 12 M CB -0.997 31.603 32.600 0.000 0.000 1.387 12 M HN 0.195 nan 8.290 nan 0.000 0.420 13 K N 0.238 120.638 120.400 0.001 0.000 2.057 13 K HA -0.026 4.294 4.320 0.000 0.000 0.206 13 K C 2.195 178.796 176.600 0.001 0.000 1.050 13 K CA 1.067 57.354 56.287 0.001 0.000 0.935 13 K CB -0.955 31.546 32.500 0.001 0.000 0.715 13 K HN 0.231 nan 8.250 nan 0.000 0.439 14 V N 2.213 122.128 119.914 0.001 0.000 2.343 14 V HA -0.216 3.904 4.120 0.000 0.000 0.247 14 V C 2.423 178.517 176.094 0.001 0.000 1.051 14 V CA 1.489 63.790 62.300 0.001 0.000 1.036 14 V CB -0.437 31.387 31.823 0.002 0.000 0.654 14 V HN 0.199 nan 8.190 nan 0.000 0.451 15 I N 0.401 120.972 120.570 0.001 0.000 2.226 15 I HA -0.242 3.928 4.170 0.000 0.000 0.245 15 I C 2.665 178.782 176.117 0.001 0.000 1.100 15 I CA 1.436 62.737 61.300 0.001 0.000 1.374 15 I CB -0.588 37.412 38.000 0.001 0.000 1.057 15 I HN 0.298 nan 8.210 nan 0.000 0.413 16 A N 0.397 123.217 122.820 0.001 0.000 1.908 16 A HA -0.226 4.094 4.320 0.000 0.000 0.218 16 A C 2.234 179.819 177.584 0.000 0.000 1.181 16 A CA 1.671 53.708 52.037 0.000 0.000 0.627 16 A CB -0.527 18.473 19.000 0.000 0.000 0.818 16 A HN 0.441 nan 8.150 nan 0.000 0.445 17 E N -0.138 120.062 120.200 0.000 0.000 2.106 17 E HA -0.091 4.259 4.350 0.000 0.000 0.192 17 E C 2.167 178.768 176.600 0.000 0.000 0.984 17 E CA 1.166 57.566 56.400 0.000 0.000 0.806 17 E CB -0.152 29.549 29.700 0.001 0.000 0.750 17 E HN 0.578 nan 8.360 nan 0.000 0.458 18 S N 1.083 116.783 115.700 0.001 0.000 2.442 18 S HA -0.102 4.368 4.470 0.000 0.000 0.236 18 S C 1.996 176.596 174.600 0.000 0.000 1.007 18 S CA 0.890 59.091 58.200 0.001 0.000 0.965 18 S CB -0.199 63.001 63.200 0.001 0.000 0.773 18 S HN 0.395 nan 8.310 nan 0.000 0.504 19 I N -2.791 117.779 120.570 0.000 0.000 4.018 19 I HA 0.502 4.672 4.170 0.000 0.000 0.337 19 I C 1.098 177.215 176.117 0.000 0.000 1.327 19 I CA 0.172 61.472 61.300 0.000 0.000 1.100 19 I CB -0.173 37.827 38.000 0.000 0.000 1.025 19 I HN 0.208 nan 8.210 nan 0.000 0.396 20 G N 2.468 111.268 108.800 0.000 0.000 2.160 20 G HA2 -0.287 3.673 3.960 0.000 0.000 0.251 20 G HA3 -0.287 3.673 3.960 0.000 0.000 0.251 20 G C 0.724 175.624 174.900 -0.000 0.000 1.008 20 G CA 0.537 45.637 45.100 -0.000 0.000 0.724 20 G HN 0.830 nan 8.290 nan 0.000 0.514 21 V N -2.133 117.781 119.914 -0.000 0.000 3.623 21 V HA 0.571 4.691 4.120 0.000 0.000 0.271 21 V C 1.670 177.764 176.094 -0.000 0.000 1.248 21 V CA 0.958 63.258 62.300 -0.000 0.000 1.156 21 V CB -0.630 31.192 31.823 -0.000 0.000 0.870 21 V HN 2.346 nan 8.190 nan 0.000 0.453 22 G N 0.382 109.182 108.800 -0.000 0.000 2.660 22 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 22 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 22 G C -0.269 174.631 174.900 -0.000 0.000 1.345 22 G CA -0.282 44.818 45.100 -0.000 0.000 0.877 22 G HN 0.784 nan 8.290 nan 0.000 0.549 23 S N -0.453 115.247 115.700 -0.000 0.000 2.592 23 S HA 0.621 5.092 4.470 0.000 0.000 0.271 23 S C 0.515 175.115 174.600 -0.000 0.000 1.326 23 S CA -0.200 58.000 58.200 -0.000 0.000 1.024 23 S CB 0.797 63.997 63.200 -0.000 0.000 0.921 23 S HN 0.650 nan 8.310 nan 0.000 0.527 24 L N 1.579 122.802 121.223 -0.000 0.000 2.346 24 L HA 0.449 4.789 4.340 0.000 0.000 0.274 24 L C 0.276 177.146 176.870 -0.001 0.000 1.007 24 L CA -0.760 54.080 54.840 -0.001 0.000 0.818 24 L CB 1.786 43.844 42.059 -0.001 0.000 1.284 24 L HN 0.516 nan 8.230 nan 0.000 0.424 25 S N 0.408 116.108 115.700 -0.001 0.000 2.579 25 S HA 0.007 4.477 4.470 0.000 0.000 0.275 25 S C 0.493 175.092 174.600 -0.001 0.000 1.345 25 S CA -0.666 57.533 58.200 -0.001 0.000 1.031 25 S CB 0.913 64.112 63.200 -0.002 0.000 0.892 25 S HN 0.581 nan 8.310 nan 0.000 0.529 26 D N 1.932 122.332 120.400 -0.001 0.000 2.144 26 D HA -0.140 4.500 4.640 0.000 0.000 0.199 26 D C 1.624 177.922 176.300 -0.002 0.000 0.984 26 D CA 1.381 55.380 54.000 -0.001 0.000 0.834 26 D CB -0.393 40.407 40.800 -0.001 0.000 0.955 26 D HN 0.716 nan 8.370 nan 0.000 0.465 27 D N 0.915 121.314 120.400 -0.002 0.000 2.178 27 D HA -0.080 4.561 4.640 0.000 0.000 0.202 27 D C 1.882 178.180 176.300 -0.004 0.000 0.974 27 D CA 1.303 55.301 54.000 -0.004 0.000 0.841 27 D CB -0.557 40.241 40.800 -0.004 0.000 0.953 27 D HN 0.167 nan 8.370 nan 0.000 0.478 28 A N 1.098 123.916 122.820 -0.003 0.000 1.873 28 A HA 0.199 4.519 4.320 0.000 0.000 0.215 28 A C 2.458 180.040 177.584 -0.003 0.000 1.186 28 A CA 2.179 54.214 52.037 -0.003 0.000 0.616 28 A CB -0.980 18.018 19.000 -0.003 0.000 0.823 28 A HN 0.346 nan 8.150 nan 0.000 0.442 29 A N -0.122 122.696 122.820 -0.002 0.000 1.902 29 A HA -0.134 4.186 4.320 0.000 0.000 0.217 29 A C 2.070 179.652 177.584 -0.003 0.000 1.181 29 A CA 1.766 53.802 52.037 -0.002 0.000 0.623 29 A CB -0.334 18.665 19.000 -0.001 0.000 0.818 29 A HN 0.360 nan 8.150 nan 0.000 0.443 30 K N -0.150 120.248 120.400 -0.003 0.000 2.057 30 K HA -0.158 4.162 4.320 0.000 0.000 0.207 30 K C 1.890 178.486 176.600 -0.007 0.000 1.049 30 K CA 1.629 57.913 56.287 -0.004 0.000 0.931 30 K CB -0.417 32.080 32.500 -0.005 0.000 0.714 30 K HN 0.600 nan 8.250 nan 0.000 0.440 31 E N 1.400 121.596 120.200 -0.007 0.000 2.051 31 E HA -0.090 4.260 4.350 0.000 0.000 0.192 31 E C 2.069 178.664 176.600 -0.008 0.000 0.991 31 E CA 0.961 57.356 56.400 -0.009 0.000 0.799 31 E CB -0.292 29.403 29.700 -0.008 0.000 0.748 31 E HN 0.179 nan 8.360 nan 0.000 0.449 32 L N -0.209 121.011 121.223 -0.006 0.000 2.046 32 L HA -0.154 4.186 4.340 0.000 0.000 0.208 32 L C 2.433 179.301 176.870 -0.004 0.000 1.077 32 L CA 1.183 56.020 54.840 -0.004 0.000 0.747 32 L CB -0.491 41.566 42.059 -0.003 0.000 0.896 32 L HN 0.281 nan 8.230 nan 0.000 0.432 33 A N -0.602 122.216 122.820 -0.003 0.000 1.933 33 A HA -0.264 4.056 4.320 0.000 0.000 0.218 33 A C 2.210 179.791 177.584 -0.004 0.000 1.175 33 A CA 1.868 53.904 52.037 -0.002 0.000 0.628 33 A CB -0.433 18.566 19.000 -0.001 0.000 0.814 33 A HN 0.498 nan 8.150 nan 0.000 0.444 34 E N -0.286 119.909 120.200 -0.008 0.000 2.046 34 E HA -0.201 4.149 4.350 0.000 0.000 0.190 34 E C 1.297 177.890 176.600 -0.013 0.000 0.982 34 E CA 1.185 57.578 56.400 -0.013 0.000 0.800 34 E CB -0.092 29.597 29.700 -0.018 0.000 0.756 34 E HN 0.503 nan 8.360 nan 0.000 0.449 35 D N 0.275 120.669 120.400 -0.011 0.000 2.104 35 D HA -0.161 4.479 4.640 0.000 0.000 0.194 35 D C 1.951 178.247 176.300 -0.006 0.000 0.994 35 D CA 0.894 54.888 54.000 -0.010 0.000 0.830 35 D CB -0.425 40.370 40.800 -0.008 0.000 0.959 35 D HN 0.102 nan 8.370 nan 0.000 0.452 36 V N 0.427 120.339 119.914 -0.003 0.000 2.515 36 V HA -0.203 3.917 4.120 0.000 0.000 0.250 36 V C 2.099 178.194 176.094 0.001 0.000 1.058 36 V CA 1.852 64.152 62.300 0.000 0.000 1.064 36 V CB -0.235 31.588 31.823 0.001 0.000 0.675 36 V HN 0.104 nan 8.190 nan 0.000 0.461 37 S N -0.078 115.622 115.700 -0.000 0.000 2.383 37 S HA -0.044 4.426 4.470 0.000 0.000 0.227 37 S C 1.752 176.353 174.600 0.001 0.000 1.026 37 S CA 1.681 59.882 58.200 0.002 0.000 0.981 37 S CB -0.256 62.944 63.200 0.001 0.000 0.818 37 S HN 0.603 nan 8.310 nan 0.000 0.472 38 I N 1.177 121.744 120.570 -0.005 0.000 2.315 38 I HA -0.155 4.016 4.170 0.000 0.000 0.248 38 I C 2.497 178.613 176.117 -0.001 0.000 1.117 38 I CA 0.986 62.281 61.300 -0.007 0.000 1.404 38 I CB -0.163 37.828 38.000 -0.015 0.000 1.071 38 I HN 0.138 nan 8.210 nan 0.000 0.419 39 K N 0.717 121.118 120.400 0.001 0.000 2.057 39 K HA -0.099 4.221 4.320 0.000 0.000 0.206 39 K C 2.147 178.753 176.600 0.010 0.000 1.050 39 K CA 1.290 57.580 56.287 0.005 0.000 0.935 39 K CB -0.400 32.103 32.500 0.005 0.000 0.715 39 K HN 0.320 nan 8.250 nan 0.000 0.439 40 L N 0.960 122.188 121.223 0.010 0.000 2.042 40 L HA -0.228 4.112 4.340 0.000 0.000 0.210 40 L C 2.373 179.253 176.870 0.015 0.000 1.076 40 L CA 1.519 56.367 54.840 0.013 0.000 0.749 40 L CB -0.307 41.759 42.059 0.012 0.000 0.893 40 L HN 0.150 nan 8.230 nan 0.000 0.432 41 K N -0.446 119.962 120.400 0.012 0.000 2.097 41 K HA -0.141 4.179 4.320 0.000 0.000 0.206 41 K C 2.228 178.835 176.600 0.011 0.000 1.049 41 K CA 1.130 57.425 56.287 0.013 0.000 0.933 41 K CB -0.111 32.397 32.500 0.012 0.000 0.717 41 K HN 0.249 nan 8.250 nan 0.000 0.442 42 R N 0.627 121.132 120.500 0.009 0.000 2.075 42 R HA -0.053 4.287 4.340 0.000 0.000 0.232 42 R C 2.342 178.651 176.300 0.015 0.000 1.126 42 R CA 1.306 57.409 56.100 0.006 0.000 0.963 42 R CB -0.413 29.890 30.300 0.005 0.000 0.858 42 R HN 0.171 nan 8.270 nan 0.000 0.435 43 I N 0.294 120.880 120.570 0.025 0.000 2.179 43 I HA -0.271 3.899 4.170 0.000 0.000 0.242 43 I C 2.298 178.444 176.117 0.049 0.000 1.088 43 I CA 1.208 62.534 61.300 0.043 0.000 1.357 43 I CB -0.264 37.758 38.000 0.038 0.000 1.051 43 I HN -0.028 nan 8.210 nan 0.000 0.409 44 V N 0.328 120.263 119.914 0.035 0.000 2.343 44 V HA -0.304 3.816 4.120 0.000 0.000 0.247 44 V C 2.451 178.562 176.094 0.029 0.000 1.051 44 V CA 1.992 64.313 62.300 0.035 0.000 1.036 44 V CB -0.658 31.181 31.823 0.026 0.000 0.654 44 V HN 0.432 nan 8.190 nan 0.000 0.451 45 Q N 0.537 120.344 119.800 0.013 0.000 2.061 45 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 45 Q C 1.837 177.817 176.000 -0.034 0.000 0.984 45 Q CA 2.257 58.056 55.803 -0.007 0.000 0.846 45 Q CB -0.492 28.238 28.738 -0.013 0.000 0.902 45 Q HN 0.627 nan 8.270 nan 0.000 0.421 46 D N -0.331 120.047 120.400 -0.037 0.000 2.144 46 D HA -0.105 4.535 4.640 0.000 0.000 0.199 46 D C 1.641 177.903 176.300 -0.064 0.000 0.984 46 D CA 1.421 55.349 54.000 -0.120 0.000 0.834 46 D CB -0.420 40.350 40.800 -0.049 0.000 0.955 46 D HN 0.410 nan 8.370 nan 0.000 0.465 47 A N 1.120 124.016 122.820 0.127 0.000 1.902 47 A HA -0.072 4.248 4.320 0.000 0.000 0.217 47 A C 2.317 179.998 177.584 0.162 0.000 1.181 47 A CA 2.241 54.425 52.037 0.246 0.000 0.623 47 A CB -0.710 18.380 19.000 0.151 0.000 0.818 47 A HN 0.239 nan 8.150 nan 0.000 0.443 48 A N -0.702 122.158 122.820 0.068 0.000 1.969 48 A HA -0.098 4.222 4.320 0.000 0.000 0.218 48 A C 2.051 179.649 177.584 0.023 0.000 1.169 48 A CA 1.691 53.756 52.037 0.046 0.000 0.635 48 A CB -0.272 18.742 19.000 0.023 0.000 0.810 48 A HN 0.333 nan 8.150 nan 0.000 0.445 49 K N -0.704 119.664 120.400 -0.055 0.000 2.057 49 K HA -0.037 4.283 4.320 0.000 0.000 0.206 49 K C 1.550 178.105 176.600 -0.075 0.000 1.050 49 K CA 1.032 57.247 56.287 -0.120 0.000 0.935 49 K CB -0.694 31.638 32.500 -0.279 0.000 0.715 49 K HN 0.507 nan 8.250 nan 0.000 0.439 50 F N 1.336 121.305 119.950 0.032 0.000 2.102 50 F HA -0.074 4.454 4.527 0.000 0.000 0.298 50 F C 2.577 178.422 175.800 0.076 0.000 1.105 50 F CA 1.071 59.093 58.000 0.038 0.000 1.239 50 F CB -0.683 38.321 39.000 0.007 0.000 0.991 50 F HN -0.002 nan 8.300 nan 0.000 0.474 51 M N 0.244 119.990 119.600 0.243 0.000 2.065 51 M HA -0.316 4.164 4.480 0.000 0.000 0.259 51 M C 1.889 178.262 176.300 0.121 0.000 1.069 51 M CA 2.233 57.623 55.300 0.150 0.000 1.110 51 M CB -0.496 32.166 32.600 0.103 0.000 1.328 51 M HN 0.102 nan 8.290 nan 0.000 0.405 52 N N -0.794 117.966 118.700 0.100 0.000 2.166 52 N HA -0.228 4.512 4.740 0.000 0.000 0.186 52 N C 1.679 177.239 175.510 0.082 0.000 1.019 52 N CA 1.617 54.709 53.050 0.069 0.000 0.856 52 N CB -0.336 38.178 38.487 0.044 0.000 0.993 52 N HN 0.503 nan 8.380 nan 0.000 0.426 53 H N -0.399 118.694 119.070 0.038 0.000 2.422 53 H HA 0.054 4.610 4.556 -0.000 0.000 0.298 53 H C 1.334 176.694 175.328 0.054 0.000 1.098 53 H CA 1.574 57.648 56.048 0.043 0.000 1.315 53 H CB -0.002 29.800 29.762 0.066 0.000 1.382 53 H HN 0.250 nan 8.280 nan 0.000 0.523 54 A N -0.047 122.858 122.820 0.142 0.000 2.307 54 A HA 0.154 4.474 4.320 0.000 0.000 0.218 54 A C 0.744 178.345 177.584 0.028 0.000 1.228 54 A CA 0.303 52.391 52.037 0.084 0.000 0.857 54 A CB -0.144 18.929 19.000 0.122 0.000 0.897 54 A HN 0.530 nan 8.150 nan 0.000 0.495 55 K N -0.963 119.442 120.400 0.010 0.000 3.160 55 K HA -0.182 4.138 4.320 0.000 0.000 0.280 55 K C -0.116 176.492 176.600 0.014 0.000 1.154 55 K CA 0.928 57.215 56.287 0.000 0.000 0.822 55 K CB -1.214 31.276 32.500 -0.017 0.000 1.239 55 K HN 0.635 nan 8.250 nan 0.000 0.489 56 R N 0.425 120.943 120.500 0.030 0.000 2.674 56 R HA 0.228 4.568 4.340 0.000 0.000 0.266 56 R C 1.203 177.520 176.300 0.028 0.000 1.016 56 R CA -0.619 55.499 56.100 0.029 0.000 1.062 56 R CB 0.709 31.031 30.300 0.037 0.000 1.142 56 R HN 0.143 nan 8.270 nan 0.000 0.517 57 Q N 0.614 120.428 119.800 0.023 0.000 2.189 57 Q HA 0.149 4.490 4.340 0.000 0.000 0.223 57 Q C -0.255 175.758 176.000 0.022 0.000 0.828 57 Q CA 0.150 55.966 55.803 0.021 0.000 0.967 57 Q CB 0.941 29.688 28.738 0.014 0.000 1.139 57 Q HN 0.319 nan 8.270 nan 0.000 0.497 58 K N 1.427 121.842 120.400 0.024 0.000 2.358 58 K HA 0.348 4.668 4.320 0.000 0.000 0.260 58 K C -1.091 175.527 176.600 0.030 0.000 0.956 58 K CA -0.789 55.512 56.287 0.023 0.000 0.834 58 K CB 1.296 33.807 32.500 0.018 0.000 1.102 58 K HN -0.015 nan 8.250 nan 0.000 0.431 59 L N 3.900 125.142 121.223 0.032 0.000 2.455 59 L HA 0.128 4.469 4.340 0.000 0.000 0.272 59 L C -0.360 176.530 176.870 0.032 0.000 1.174 59 L CA 0.851 55.715 54.840 0.039 0.000 0.869 59 L CB 0.794 42.877 42.059 0.039 0.000 1.130 59 L HN 0.773 nan 8.230 nan 0.000 0.474 60 S N 2.925 118.645 115.700 0.034 0.000 2.664 60 S HA 0.441 4.911 4.470 0.000 0.000 0.304 60 S C 1.140 175.750 174.600 0.017 0.000 1.099 60 S CA -0.303 57.909 58.200 0.021 0.000 1.003 60 S CB 1.382 64.591 63.200 0.016 0.000 1.092 60 S HN 0.759 nan 8.310 nan 0.000 0.525 61 V N -0.769 119.150 119.914 0.008 0.000 2.568 61 V HA -0.077 4.044 4.120 0.000 0.000 0.253 61 V C 2.439 178.528 176.094 -0.009 0.000 1.072 61 V CA 1.753 64.055 62.300 0.002 0.000 1.084 61 V CB -1.218 30.604 31.823 -0.001 0.000 0.676 61 V HN 0.828 nan 8.190 nan 0.000 0.469 62 R N 1.062 121.553 120.500 -0.015 0.000 2.092 62 R HA -0.072 4.268 4.340 0.000 0.000 0.231 62 R C 1.958 178.221 176.300 -0.062 0.000 1.119 62 R CA 1.874 57.950 56.100 -0.040 0.000 0.970 62 R CB -0.825 29.454 30.300 -0.035 0.000 0.864 62 R HN 0.647 nan 8.270 nan 0.000 0.440 63 D N -0.135 120.255 120.400 -0.017 0.000 2.144 63 D HA -0.125 4.515 4.640 0.000 0.000 0.200 63 D C 1.746 178.068 176.300 0.036 0.000 0.978 63 D CA 0.935 54.947 54.000 0.020 0.000 0.833 63 D CB -0.019 40.839 40.800 0.097 0.000 0.961 63 D HN 0.166 nan 8.370 nan 0.000 0.470 64 I N 1.536 122.124 120.570 0.029 0.000 2.315 64 I HA -0.180 3.990 4.170 0.000 0.000 0.248 64 I C 1.773 177.893 176.117 0.005 0.000 1.117 64 I CA 1.119 62.439 61.300 0.034 0.000 1.404 64 I CB -0.741 37.274 38.000 0.025 0.000 1.071 64 I HN -0.068 nan 8.210 nan 0.000 0.419 65 D N 0.475 120.856 120.400 -0.031 0.000 2.097 65 D HA -0.158 4.483 4.640 0.000 0.000 0.195 65 D C 2.341 178.585 176.300 -0.094 0.000 0.989 65 D CA 1.062 55.031 54.000 -0.052 0.000 0.827 65 D CB -0.060 40.704 40.800 -0.060 0.000 0.966 65 D HN 0.152 nan 8.370 nan 0.000 0.456 66 M N 0.412 119.896 119.600 -0.193 0.000 2.108 66 M HA -0.131 4.349 4.480 0.000 0.000 0.261 66 M C 2.383 178.564 176.300 -0.199 0.000 1.066 66 M CA 0.878 55.938 55.300 -0.399 0.000 1.107 66 M CB -0.998 31.031 32.600 -0.951 0.000 1.356 66 M HN -0.068 nan 8.290 nan 0.000 0.406 67 S N 0.421 116.144 115.700 0.038 0.000 2.382 67 S HA -0.058 4.412 4.470 0.000 0.000 0.228 67 S C 1.921 176.595 174.600 0.122 0.000 1.027 67 S CA 0.872 59.230 58.200 0.263 0.000 0.991 67 S CB -0.126 63.218 63.200 0.240 0.000 0.823 67 S HN 0.458 nan 8.310 nan 0.000 0.469 68 L N 0.679 121.933 121.223 0.052 0.000 2.275 68 L HA -0.009 4.331 4.340 0.000 0.000 0.215 68 L C 2.389 179.272 176.870 0.020 0.000 1.119 68 L CA 0.766 55.624 54.840 0.030 0.000 0.790 68 L CB -0.286 41.780 42.059 0.011 0.000 0.919 68 L HN 0.187 nan 8.230 nan 0.000 0.443 69 K N -0.021 120.384 120.400 0.008 0.000 2.228 69 K HA 0.039 4.359 4.320 0.000 0.000 0.202 69 K C 0.838 177.457 176.600 0.031 0.000 1.051 69 K CA 0.679 56.966 56.287 0.000 0.000 0.960 69 K CB -0.439 32.039 32.500 -0.037 0.000 0.743 69 K HN 0.285 nan 8.250 nan 0.000 0.458 70 V N 0.000 119.958 119.914 0.074 0.000 2.409 70 V HA 0.000 4.120 4.120 0.000 0.000 0.244 70 V CA 0.000 62.356 62.300 0.093 0.000 1.235 70 V CB 0.000 31.931 31.823 0.180 0.000 1.184 70 V HN 0.000 nan 8.190 nan 0.000 0.556