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 3h87_1_D DATA FIRST_RESID 2 DATA SEQUENCE SDVLIRDIPD DVLASLDAIA ARLGLSRTEY IRRRLAQDAQ TARVTVTAAD DATA SEQUENCE LRRLRGAVAG LGDPELMRQA WR 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 0.000 2 S C 0.000 174.598 174.600 -0.003 0.000 0.000 2 S CA 0.000 58.198 58.200 -0.003 0.000 0.000 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.000 3 D N 0.457 120.856 120.400 -0.002 0.000 2.163 3 D HA 0.664 5.304 4.640 -0.000 0.000 0.248 3 D C -0.796 175.504 176.300 -0.001 0.000 1.035 3 D CA -0.305 53.695 54.000 -0.001 0.000 0.872 3 D CB 1.775 42.575 40.800 -0.000 0.000 1.183 3 D HN 0.493 nan 8.370 nan 0.000 0.445 4 V N 2.326 122.240 119.914 -0.001 0.000 2.483 4 V HA 0.223 4.343 4.120 -0.000 0.000 0.297 4 V C -0.493 175.602 176.094 0.001 0.000 1.027 4 V CA -0.911 61.389 62.300 -0.001 0.000 0.855 4 V CB 1.785 33.606 31.823 -0.002 0.000 0.995 4 V HN 0.326 nan 8.190 nan 0.000 0.424 5 L N 6.760 127.985 121.223 0.002 0.000 2.265 5 L HA 0.564 4.904 4.340 -0.000 0.000 0.288 5 L C -0.476 176.396 176.870 0.004 0.000 1.058 5 L CA 0.189 55.031 54.840 0.003 0.000 0.809 5 L CB 0.769 42.830 42.059 0.003 0.000 1.179 5 L HN 0.420 nan 8.230 nan 0.000 0.429 6 I N 5.894 126.468 120.570 0.005 0.000 2.330 6 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 6 I C 0.376 176.497 176.117 0.007 0.000 1.001 6 I CA -0.318 60.986 61.300 0.006 0.000 1.193 6 I CB 0.980 38.985 38.000 0.008 0.000 1.345 6 I HN 0.626 nan 8.210 nan 0.000 0.461 7 R N 4.773 125.277 120.500 0.006 0.000 2.500 7 R HA 0.285 4.625 4.340 -0.000 0.000 0.277 7 R C -0.449 175.855 176.300 0.006 0.000 1.026 7 R CA -0.639 55.464 56.100 0.006 0.000 1.058 7 R CB 0.688 30.990 30.300 0.005 0.000 1.078 7 R HN 0.508 nan 8.270 nan 0.000 0.509 8 D N 1.135 121.538 120.400 0.006 0.000 2.699 8 D HA -0.174 4.466 4.640 -0.000 0.000 0.239 8 D C -0.563 175.742 176.300 0.007 0.000 1.136 8 D CA 0.950 54.954 54.000 0.006 0.000 0.668 8 D CB -1.091 39.712 40.800 0.005 0.000 1.060 8 D HN 0.431 nan 8.370 nan 0.000 0.429 9 I N 0.629 121.204 120.570 0.009 0.000 2.416 9 I HA 0.160 4.330 4.170 -0.000 0.000 0.288 9 I C -1.500 174.623 176.117 0.010 0.000 1.051 9 I CA -1.607 59.700 61.300 0.011 0.000 1.375 9 I CB 0.409 38.418 38.000 0.015 0.000 1.407 9 I HN -0.253 nan 8.210 nan 0.000 0.516 10 P HA 0.023 nan 4.420 nan 0.000 0.266 10 P C 0.095 177.399 177.300 0.007 0.000 1.195 10 P CA -0.117 62.987 63.100 0.007 0.000 0.768 10 P CB 0.599 32.303 31.700 0.007 0.000 0.838 11 D N 1.335 121.738 120.400 0.005 0.000 2.178 11 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 11 D C 1.308 177.609 176.300 0.002 0.000 0.980 11 D CA 1.357 55.359 54.000 0.003 0.000 0.842 11 D CB -0.306 40.496 40.800 0.002 0.000 0.948 11 D HN 0.551 nan 8.370 nan 0.000 0.472 12 D N 0.399 120.800 120.400 0.002 0.000 2.178 12 D HA -0.107 4.533 4.640 -0.000 0.000 0.202 12 D C 2.068 178.369 176.300 0.001 0.000 0.974 12 D CA 0.439 54.439 54.000 -0.000 0.000 0.841 12 D CB -0.648 40.152 40.800 -0.000 0.000 0.953 12 D HN 0.112 nan 8.370 nan 0.000 0.478 13 V N 0.960 120.877 119.914 0.005 0.000 2.307 13 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 13 V C 2.836 178.936 176.094 0.009 0.000 1.045 13 V CA 1.210 63.516 62.300 0.009 0.000 1.024 13 V CB -0.585 31.247 31.823 0.015 0.000 0.651 13 V HN 0.207 nan 8.190 nan 0.000 0.449 14 L N 0.133 121.362 121.223 0.010 0.000 2.042 14 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 14 L C 2.737 179.606 176.870 -0.002 0.000 1.076 14 L CA 1.726 56.572 54.840 0.010 0.000 0.749 14 L CB -0.860 41.205 42.059 0.010 0.000 0.893 14 L HN 0.384 nan 8.230 nan 0.000 0.432 15 A N -0.743 122.073 122.820 -0.006 0.000 1.933 15 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 15 A C 2.511 180.080 177.584 -0.025 0.000 1.175 15 A CA 2.029 54.058 52.037 -0.014 0.000 0.628 15 A CB -0.531 18.463 19.000 -0.011 0.000 0.814 15 A HN 0.376 nan 8.150 nan 0.000 0.444 16 S N -0.090 115.596 115.700 -0.023 0.000 2.355 16 S HA -0.077 4.393 4.470 -0.000 0.000 0.222 16 S C 1.836 176.397 174.600 -0.065 0.000 1.031 16 S CA 1.410 59.588 58.200 -0.036 0.000 0.993 16 S CB -0.461 62.726 63.200 -0.022 0.000 0.859 16 S HN 0.514 nan 8.310 nan 0.000 0.453 17 L N 1.438 122.632 121.223 -0.049 0.000 2.046 17 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 17 L C 2.153 178.945 176.870 -0.129 0.000 1.077 17 L CA 1.134 55.925 54.840 -0.082 0.000 0.747 17 L CB -0.748 41.325 42.059 0.023 0.000 0.896 17 L HN 0.204 nan 8.230 nan 0.000 0.432 18 D N 0.237 120.597 120.400 -0.067 0.000 2.123 18 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 18 D C 2.208 178.454 176.300 -0.089 0.000 0.992 18 D CA 1.593 55.556 54.000 -0.061 0.000 0.833 18 D CB -0.018 40.763 40.800 -0.031 0.000 0.954 18 D HN 0.340 nan 8.370 nan 0.000 0.455 19 A N 0.421 123.187 122.820 -0.089 0.000 1.897 19 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 19 A C 2.373 179.880 177.584 -0.129 0.000 1.181 19 A CA 0.620 52.605 52.037 -0.086 0.000 0.620 19 A CB -0.607 18.355 19.000 -0.063 0.000 0.821 19 A HN 0.164 nan 8.150 nan 0.000 0.443 20 I N -0.108 120.344 120.570 -0.196 0.000 2.163 20 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 20 I C 2.969 178.864 176.117 -0.370 0.000 1.085 20 I CA 1.165 62.289 61.300 -0.292 0.000 1.347 20 I CB -0.258 37.488 38.000 -0.422 0.000 1.044 20 I HN 0.360 nan 8.210 nan 0.000 0.408 21 A N 0.550 123.116 122.820 -0.423 0.000 1.902 21 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 21 A C 2.535 180.054 177.584 -0.109 0.000 1.181 21 A CA 1.793 53.659 52.037 -0.284 0.000 0.623 21 A CB -0.906 18.006 19.000 -0.146 0.000 0.818 21 A HN 0.431 nan 8.150 nan 0.000 0.443 22 A N -0.143 122.623 122.820 -0.091 0.000 1.940 22 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 22 A C 2.193 179.752 177.584 -0.042 0.000 1.176 22 A CA 1.635 53.643 52.037 -0.048 0.000 0.631 22 A CB -0.468 18.507 19.000 -0.041 0.000 0.814 22 A HN 0.554 nan 8.150 nan 0.000 0.446 23 R N -0.782 119.683 120.500 -0.059 0.000 2.152 23 R HA 0.028 4.368 4.340 -0.000 0.000 0.232 23 R C 1.263 177.549 176.300 -0.024 0.000 1.117 23 R CA 1.110 57.185 56.100 -0.042 0.000 0.981 23 R CB -0.311 29.958 30.300 -0.052 0.000 0.870 23 R HN 0.503 nan 8.270 nan 0.000 0.451 24 L N -0.738 120.472 121.223 -0.023 0.000 2.607 24 L HA 0.251 4.591 4.340 -0.000 0.000 0.228 24 L C 0.910 177.794 176.870 0.023 0.000 1.123 24 L CA 0.137 54.985 54.840 0.013 0.000 0.890 24 L CB 0.490 42.580 42.059 0.051 0.000 1.103 24 L HN 0.376 nan 8.230 nan 0.000 0.468 25 G N 0.921 109.727 108.800 0.010 0.000 2.176 25 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.252 25 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.252 25 G C -0.091 174.824 174.900 0.025 0.000 1.024 25 G CA 0.057 45.166 45.100 0.014 0.000 0.755 25 G HN 0.249 nan 8.290 nan 0.000 0.507 26 L N 0.633 121.876 121.223 0.034 0.000 2.354 26 L HA 0.686 5.026 4.340 -0.000 0.000 0.269 26 L C 1.138 178.037 176.870 0.048 0.000 1.005 26 L CA -0.625 54.250 54.840 0.058 0.000 0.819 26 L CB 2.003 44.133 42.059 0.118 0.000 1.311 26 L HN 0.351 nan 8.230 nan 0.000 0.423 27 S N 1.092 116.822 115.700 0.050 0.000 2.589 27 S HA 0.161 4.631 4.470 -0.000 0.000 0.265 27 S C 1.071 175.717 174.600 0.076 0.000 1.342 27 S CA -0.370 57.857 58.200 0.045 0.000 1.005 27 S CB 1.179 64.400 63.200 0.037 0.000 0.909 27 S HN 0.787 nan 8.310 nan 0.000 0.555 28 R N 0.501 121.037 120.500 0.060 0.000 2.094 28 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 28 R C 2.224 178.593 176.300 0.116 0.000 1.137 28 R CA 2.357 58.510 56.100 0.089 0.000 0.943 28 R CB -1.484 28.848 30.300 0.053 0.000 0.850 28 R HN 0.960 nan 8.270 nan 0.000 0.433 29 T N -1.795 112.801 114.554 0.070 0.000 2.904 29 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 29 T C 1.718 176.445 174.700 0.046 0.000 1.059 29 T CA 1.242 63.373 62.100 0.051 0.000 1.137 29 T CB -0.167 68.719 68.868 0.030 0.000 0.879 29 T HN 0.283 nan 8.240 nan 0.000 0.467 30 E N 0.645 120.879 120.200 0.057 0.000 2.072 30 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 30 E C 1.836 178.467 176.600 0.051 0.000 0.985 30 E CA 0.952 57.378 56.400 0.044 0.000 0.801 30 E CB -0.709 29.020 29.700 0.049 0.000 0.750 30 E HN 0.677 nan 8.360 nan 0.000 0.452 31 Y N 0.599 120.899 120.300 0.001 0.000 2.128 31 Y HA -0.166 4.384 4.550 0.000 0.000 0.284 31 Y C 1.937 177.837 175.900 0.001 0.000 1.154 31 Y CA 2.070 60.171 58.100 0.001 0.000 1.149 31 Y CB -0.284 38.176 38.460 0.001 0.000 0.976 31 Y HN 0.067 nan 8.280 nan 0.000 0.505 32 I N 0.050 120.584 120.570 -0.060 0.000 2.226 32 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 32 I C 2.745 178.769 176.117 -0.154 0.000 1.100 32 I CA 1.702 62.926 61.300 -0.126 0.000 1.374 32 I CB -0.487 37.518 38.000 0.008 0.000 1.057 32 I HN 0.179 nan 8.210 nan 0.000 0.413 33 R N 1.268 121.711 120.500 -0.094 0.000 2.083 33 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 33 R C 2.475 178.709 176.300 -0.110 0.000 1.137 33 R CA 1.607 57.661 56.100 -0.076 0.000 0.951 33 R CB -0.126 30.149 30.300 -0.040 0.000 0.851 33 R HN 0.272 nan 8.270 nan 0.000 0.434 34 R N -0.420 119.993 120.500 -0.145 0.000 2.092 34 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 34 R C 2.426 178.604 176.300 -0.204 0.000 1.119 34 R CA 1.349 57.359 56.100 -0.149 0.000 0.970 34 R CB -0.266 29.959 30.300 -0.125 0.000 0.864 34 R HN 0.077 nan 8.270 nan 0.000 0.440 35 R N 1.355 121.643 120.500 -0.353 0.000 2.073 35 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 35 R C 2.012 178.212 176.300 -0.168 0.000 1.134 35 R CA 1.452 57.355 56.100 -0.328 0.000 0.952 35 R CB -0.626 29.366 30.300 -0.513 0.000 0.850 35 R HN 0.181 nan 8.270 nan 0.000 0.433 36 L N -0.318 120.821 121.223 -0.140 0.000 2.093 36 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 36 L C 2.476 179.308 176.870 -0.063 0.000 1.085 36 L CA 1.264 56.055 54.840 -0.081 0.000 0.755 36 L CB -0.670 41.351 42.059 -0.064 0.000 0.904 36 L HN 0.311 nan 8.230 nan 0.000 0.435 37 A N -0.292 122.488 122.820 -0.068 0.000 1.902 37 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 37 A C 2.222 179.779 177.584 -0.045 0.000 1.181 37 A CA 1.890 53.898 52.037 -0.049 0.000 0.623 37 A CB -0.482 18.489 19.000 -0.047 0.000 0.818 37 A HN 0.389 nan 8.150 nan 0.000 0.443 38 Q N 0.229 119.994 119.800 -0.057 0.000 2.119 38 Q HA -0.151 4.189 4.340 -0.000 0.000 0.201 38 Q C 1.312 177.291 176.000 -0.035 0.000 0.972 38 Q CA 1.991 57.768 55.803 -0.044 0.000 0.847 38 Q CB -0.339 28.368 28.738 -0.052 0.000 0.903 38 Q HN 0.607 nan 8.270 nan 0.000 0.433 39 D N -0.158 120.218 120.400 -0.041 0.000 2.123 39 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 39 D C 1.605 177.891 176.300 -0.022 0.000 0.992 39 D CA 1.627 55.609 54.000 -0.029 0.000 0.833 39 D CB -0.414 40.368 40.800 -0.031 0.000 0.954 39 D HN 0.410 nan 8.370 nan 0.000 0.455 40 A N 0.513 123.318 122.820 -0.024 0.000 1.930 40 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 40 A C 2.158 179.733 177.584 -0.015 0.000 1.175 40 A CA 1.686 53.712 52.037 -0.018 0.000 0.627 40 A CB -0.551 18.438 19.000 -0.019 0.000 0.815 40 A HN 0.115 nan 8.150 nan 0.000 0.443 41 Q N -0.286 119.504 119.800 -0.017 0.000 2.050 41 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 41 Q C 2.040 178.034 176.000 -0.010 0.000 0.980 41 Q CA 2.512 58.308 55.803 -0.013 0.000 0.840 41 Q CB -0.941 27.789 28.738 -0.014 0.000 0.898 41 Q HN 0.563 nan 8.270 nan 0.000 0.424 42 T N 0.092 114.640 114.554 -0.011 0.000 2.788 42 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 42 T C 1.578 176.274 174.700 -0.006 0.000 1.044 42 T CA 1.325 63.421 62.100 -0.008 0.000 1.139 42 T CB -0.444 68.420 68.868 -0.008 0.000 0.867 42 T HN 0.443 nan 8.240 nan 0.000 0.454 43 A N 0.959 123.775 122.820 -0.008 0.000 2.119 43 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 43 A C 1.383 178.964 177.584 -0.005 0.000 1.152 43 A CA 0.091 52.125 52.037 -0.006 0.000 0.708 43 A CB -0.363 18.633 19.000 -0.007 0.000 0.805 43 A HN 0.396 nan 8.150 nan 0.000 0.460 44 R N 0.372 120.869 120.500 -0.006 0.000 2.570 44 R HA 0.268 4.608 4.340 -0.000 0.000 0.277 44 R C -0.721 175.577 176.300 -0.003 0.000 1.039 44 R CA -0.008 56.089 56.100 -0.005 0.000 1.065 44 R CB 0.312 30.609 30.300 -0.005 0.000 0.964 44 R HN 0.114 nan 8.270 nan 0.000 0.428 45 V N 3.508 123.421 119.914 -0.002 0.000 2.785 45 V HA 0.185 4.305 4.120 -0.000 0.000 0.300 45 V C 0.277 176.370 176.094 -0.001 0.000 1.062 45 V CA -0.230 62.069 62.300 -0.001 0.000 1.029 45 V CB 1.815 33.638 31.823 -0.001 0.000 1.024 45 V HN 0.825 nan 8.190 nan 0.000 0.477 46 T N 3.098 117.652 114.554 -0.001 0.000 2.771 46 T HA 0.487 4.837 4.350 -0.000 0.000 0.281 46 T C -0.428 174.272 174.700 0.000 0.000 0.982 46 T CA -0.275 61.825 62.100 -0.000 0.000 0.978 46 T CB 1.371 70.238 68.868 -0.000 0.000 0.930 46 T HN 0.365 nan 8.240 nan 0.000 0.447 47 V N 4.875 124.790 119.914 0.000 0.000 2.328 47 V HA 0.461 4.581 4.120 -0.000 0.000 0.278 47 V C 0.806 176.901 176.094 0.001 0.000 1.021 47 V CA -0.787 61.513 62.300 0.001 0.000 0.838 47 V CB 1.020 32.843 31.823 0.001 0.000 0.999 47 V HN 1.093 nan 8.190 nan 0.000 0.447 48 T N 2.067 116.621 114.554 0.001 0.000 2.944 48 T HA 0.648 4.998 4.350 -0.000 0.000 0.284 48 T C 1.343 176.044 174.700 0.001 0.000 1.010 48 T CA 0.029 62.129 62.100 0.001 0.000 1.025 48 T CB 1.971 70.840 68.868 0.001 0.000 1.079 48 T HN 0.617 nan 8.240 nan 0.000 0.516 49 A N 1.068 123.888 122.820 0.001 0.000 1.940 49 A HA 0.116 4.436 4.320 -0.000 0.000 0.219 49 A C 2.593 180.178 177.584 0.002 0.000 1.176 49 A CA 2.058 54.096 52.037 0.002 0.000 0.631 49 A CB -1.563 17.438 19.000 0.001 0.000 0.814 49 A HN 1.291 nan 8.150 nan 0.000 0.446 50 A N -0.188 122.633 122.820 0.002 0.000 1.933 50 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 50 A C 1.773 179.359 177.584 0.002 0.000 1.175 50 A CA 1.786 53.824 52.037 0.002 0.000 0.628 50 A CB -0.534 18.467 19.000 0.001 0.000 0.814 50 A HN 0.482 nan 8.150 nan 0.000 0.444 51 D N 0.213 120.614 120.400 0.002 0.000 2.123 51 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 51 D C 1.942 178.244 176.300 0.003 0.000 0.992 51 D CA 1.201 55.202 54.000 0.002 0.000 0.833 51 D CB -0.304 40.498 40.800 0.002 0.000 0.954 51 D HN 0.482 nan 8.370 nan 0.000 0.455 52 L N 0.267 121.491 121.223 0.003 0.000 2.093 52 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 52 L C 2.642 179.514 176.870 0.004 0.000 1.085 52 L CA 0.796 55.639 54.840 0.004 0.000 0.755 52 L CB -0.236 41.825 42.059 0.003 0.000 0.904 52 L HN -0.078 nan 8.230 nan 0.000 0.435 53 R N -0.220 120.282 120.500 0.003 0.000 2.075 53 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 53 R C 2.465 178.768 176.300 0.004 0.000 1.126 53 R CA 1.141 57.243 56.100 0.003 0.000 0.963 53 R CB -0.294 30.007 30.300 0.003 0.000 0.858 53 R HN 0.273 nan 8.270 nan 0.000 0.435 54 R N 0.961 121.463 120.500 0.003 0.000 2.083 54 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 54 R C 2.276 178.578 176.300 0.004 0.000 1.137 54 R CA 1.410 57.512 56.100 0.003 0.000 0.951 54 R CB -0.356 29.945 30.300 0.003 0.000 0.851 54 R HN 0.123 nan 8.270 nan 0.000 0.434 55 L N 1.593 122.819 121.223 0.005 0.000 2.012 55 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 55 L C 2.607 179.481 176.870 0.007 0.000 1.073 55 L CA 1.844 56.688 54.840 0.006 0.000 0.748 55 L CB -0.677 41.386 42.059 0.007 0.000 0.891 55 L HN 0.132 nan 8.230 nan 0.000 0.431 56 R N -0.474 120.030 120.500 0.007 0.000 2.091 56 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 56 R C 2.105 178.409 176.300 0.007 0.000 1.136 56 R CA 1.597 57.702 56.100 0.007 0.000 0.959 56 R CB -0.881 29.423 30.300 0.006 0.000 0.856 56 R HN 0.574 nan 8.270 nan 0.000 0.437 57 G N -0.225 108.578 108.800 0.005 0.000 2.422 57 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 57 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 57 G C 1.490 176.392 174.900 0.005 0.000 1.146 57 G CA 0.746 45.849 45.100 0.005 0.000 0.769 57 G HN 0.486 nan 8.290 nan 0.000 0.547 58 A N 0.131 122.954 122.820 0.005 0.000 1.968 58 A HA 0.243 4.563 4.320 -0.000 0.000 0.217 58 A C 1.947 179.534 177.584 0.005 0.000 1.169 58 A CA 1.807 53.847 52.037 0.004 0.000 0.638 58 A CB -0.193 18.809 19.000 0.004 0.000 0.812 58 A HN 0.982 nan 8.150 nan 0.000 0.446 59 V N -4.595 115.324 119.914 0.008 0.000 2.838 59 V HA 0.677 4.797 4.120 -0.000 0.000 0.363 59 V C 1.273 177.375 176.094 0.013 0.000 1.324 59 V CA 0.031 62.338 62.300 0.011 0.000 1.220 59 V CB -0.709 31.122 31.823 0.014 0.000 1.328 59 V HN 0.414 nan 8.190 nan 0.000 0.595 60 A N 1.480 124.306 122.820 0.011 0.000 2.042 60 A HA -0.062 4.258 4.320 -0.000 0.000 0.222 60 A C 2.212 179.805 177.584 0.014 0.000 1.167 60 A CA 2.265 54.308 52.037 0.011 0.000 0.649 60 A CB -0.935 18.070 19.000 0.009 0.000 0.809 60 A HN 1.054 nan 8.150 nan 0.000 0.457 61 G N -0.633 108.176 108.800 0.015 0.000 2.509 61 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.218 61 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.218 61 G C 1.357 176.274 174.900 0.027 0.000 1.124 61 G CA 0.749 45.860 45.100 0.018 0.000 0.776 61 G HN 0.484 nan 8.290 nan 0.000 0.547 62 L N 0.448 121.688 121.223 0.030 0.000 2.275 62 L HA 0.044 4.384 4.340 -0.000 0.000 0.215 62 L C 2.621 179.512 176.870 0.035 0.000 1.119 62 L CA 0.783 55.647 54.840 0.040 0.000 0.790 62 L CB -0.092 41.990 42.059 0.038 0.000 0.919 62 L HN 0.315 nan 8.230 nan 0.000 0.443 63 G N -1.419 107.396 108.800 0.026 0.000 3.314 63 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.238 63 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.238 63 G C -0.272 174.640 174.900 0.021 0.000 1.184 63 G CA -0.144 44.968 45.100 0.021 0.000 0.806 63 G HN 0.138 nan 8.290 nan 0.000 0.536 64 D N -0.001 120.414 120.400 0.025 0.000 2.460 64 D HA 0.357 4.997 4.640 -0.000 0.000 0.232 64 D C -1.532 174.787 176.300 0.033 0.000 1.079 64 D CA -2.365 51.650 54.000 0.024 0.000 0.864 64 D CB 2.030 42.843 40.800 0.022 0.000 1.048 64 D HN -0.118 nan 8.370 nan 0.000 0.523 65 P HA -0.165 nan 4.420 nan 0.000 0.217 65 P C 1.097 178.421 177.300 0.041 0.000 1.148 65 P CA 0.907 64.028 63.100 0.034 0.000 0.828 65 P CB 0.361 32.075 31.700 0.023 0.000 0.783 66 E N -0.676 119.543 120.200 0.032 0.000 2.047 66 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 66 E C 1.848 178.470 176.600 0.037 0.000 0.987 66 E CA 0.858 57.276 56.400 0.031 0.000 0.799 66 E CB -0.496 29.217 29.700 0.022 0.000 0.752 66 E HN 0.045 nan 8.360 nan 0.000 0.449 67 L N 0.636 121.880 121.223 0.035 0.000 2.056 67 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 67 L C 2.284 179.187 176.870 0.054 0.000 1.078 67 L CA 1.442 56.302 54.840 0.033 0.000 0.749 67 L CB -0.293 41.780 42.059 0.024 0.000 0.901 67 L HN 0.213 nan 8.230 nan 0.000 0.433 68 M N -0.898 118.750 119.600 0.080 0.000 2.358 68 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 68 M C 2.219 178.633 176.300 0.189 0.000 1.064 68 M CA 1.200 56.588 55.300 0.147 0.000 1.093 68 M CB -1.117 31.569 32.600 0.142 0.000 1.401 68 M HN 0.289 nan 8.290 nan 0.000 0.440 69 R N -0.130 120.441 120.500 0.117 0.000 2.092 69 R HA -0.192 4.148 4.340 -0.000 0.000 0.226 69 R C 2.109 178.475 176.300 0.109 0.000 1.140 69 R CA 1.747 57.913 56.100 0.110 0.000 0.910 69 R CB -0.841 29.499 30.300 0.066 0.000 0.822 69 R HN 0.427 nan 8.270 nan 0.000 0.433 70 Q N 0.182 120.017 119.800 0.059 0.000 2.165 70 Q HA -0.276 4.064 4.340 -0.000 0.000 0.215 70 Q C 1.947 177.943 176.000 -0.008 0.000 1.010 70 Q CA 2.460 58.278 55.803 0.024 0.000 0.896 70 Q CB -0.242 28.499 28.738 0.005 0.000 0.956 70 Q HN 0.478 nan 8.270 nan 0.000 0.413 71 A N -0.927 121.880 122.820 -0.022 0.000 2.024 71 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 71 A C 0.848 178.171 177.584 -0.436 0.000 1.164 71 A CA 1.345 53.257 52.037 -0.208 0.000 0.643 71 A CB -0.638 18.251 19.000 -0.185 0.000 0.806 71 A HN 0.649 nan 8.150 nan 0.000 0.451 72 W N -0.465 120.835 121.300 -0.000 0.000 2.862 72 W HA 0.482 5.142 4.660 -0.000 0.000 0.426 72 W C 0.617 177.136 176.519 -0.000 0.000 0.950 72 W CA -0.559 56.786 57.345 -0.000 0.000 2.150 72 W CB 0.395 29.855 29.460 -0.000 0.000 1.161 72 W HN 0.162 nan 8.180 nan 0.000 0.696 73 R N 0.000 120.552 120.500 0.087 0.000 2.786 73 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 73 R CA 0.000 56.131 56.100 0.052 0.000 0.921 73 R CB 0.000 30.327 30.300 0.045 0.000 0.687 73 R HN 0.000 nan 8.270 nan 0.000 0.535