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 2wz7_1_B DATA FIRST_RESID 2 DATA SEQUENCE GSVEDRVTQL ERISNAHSQL LTQLQQQLSD NQSDIDSLRG QIQENQYQLN DATA SEQUENCE QVVERQKQIL LQIDSLS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.898 174.900 -0.004 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 3 S N -0.817 114.880 115.700 -0.004 0.000 2.579 3 S HA 0.297 4.766 4.470 -0.002 0.000 0.275 3 S C 1.829 176.426 174.600 -0.005 0.000 1.345 3 S CA 0.179 58.376 58.200 -0.004 0.000 1.031 3 S CB 1.494 64.692 63.200 -0.004 0.000 0.892 3 S HN 1.998 nan 8.310 nan 0.000 0.529 4 V N -0.576 119.336 119.914 -0.005 0.000 2.626 4 V HA -0.082 4.037 4.120 -0.002 0.000 0.252 4 V C 2.309 178.399 176.094 -0.007 0.000 1.067 4 V CA 2.007 64.303 62.300 -0.006 0.000 1.081 4 V CB -1.304 30.516 31.823 -0.005 0.000 0.686 4 V HN 0.985 nan 8.190 nan 0.000 0.468 5 E N 1.888 122.084 120.200 -0.006 0.000 2.033 5 E HA -0.278 4.071 4.350 -0.002 0.000 0.199 5 E C 1.790 178.386 176.600 -0.008 0.000 1.011 5 E CA 2.485 58.881 56.400 -0.007 0.000 0.815 5 E CB -0.818 28.879 29.700 -0.006 0.000 0.755 5 E HN 0.634 nan 8.360 nan 0.000 0.451 6 D N -0.478 119.918 120.400 -0.008 0.000 2.219 6 D HA -0.055 4.584 4.640 -0.002 0.000 0.205 6 D C 2.071 178.364 176.300 -0.011 0.000 0.970 6 D CA 0.715 54.709 54.000 -0.009 0.000 0.851 6 D CB -0.169 40.626 40.800 -0.007 0.000 0.943 6 D HN 0.202 nan 8.370 nan 0.000 0.488 7 R N 0.029 120.523 120.500 -0.010 0.000 2.090 7 R HA -0.020 4.319 4.340 -0.002 0.000 0.228 7 R C 2.319 178.610 176.300 -0.016 0.000 1.110 7 R CA 0.429 56.522 56.100 -0.013 0.000 0.973 7 R CB -0.121 30.173 30.300 -0.010 0.000 0.869 7 R HN 0.035 nan 8.270 nan 0.000 0.440 8 V N 0.215 120.120 119.914 -0.014 0.000 2.358 8 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 8 V C 2.031 178.114 176.094 -0.019 0.000 1.047 8 V CA 2.114 64.404 62.300 -0.016 0.000 1.035 8 V CB -0.425 31.390 31.823 -0.012 0.000 0.658 8 V HN 0.393 nan 8.190 nan 0.000 0.452 9 T N -0.362 114.181 114.554 -0.017 0.000 2.788 9 T HA -0.276 4.073 4.350 -0.002 0.000 0.268 9 T C 1.908 176.593 174.700 -0.024 0.000 1.044 9 T CA 2.016 64.105 62.100 -0.018 0.000 1.139 9 T CB -0.176 68.684 68.868 -0.014 0.000 0.867 9 T HN 0.620 nan 8.240 nan 0.000 0.454 10 Q N 0.704 120.489 119.800 -0.024 0.000 2.046 10 Q HA 0.025 4.364 4.340 -0.002 0.000 0.200 10 Q C 2.159 178.131 176.000 -0.047 0.000 0.975 10 Q CA 1.358 57.143 55.803 -0.031 0.000 0.836 10 Q CB -0.579 28.145 28.738 -0.025 0.000 0.896 10 Q HN 0.454 nan 8.270 nan 0.000 0.428 11 L N 0.442 121.638 121.223 -0.045 0.000 2.079 11 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 11 L C 2.332 179.159 176.870 -0.071 0.000 1.081 11 L CA 1.764 56.568 54.840 -0.061 0.000 0.752 11 L CB -0.316 41.717 42.059 -0.044 0.000 0.896 11 L HN 0.382 nan 8.230 nan 0.000 0.433 12 E N -0.675 119.495 120.200 -0.050 0.000 2.072 12 E HA -0.217 4.132 4.350 -0.002 0.000 0.190 12 E C 2.237 178.807 176.600 -0.051 0.000 0.982 12 E CA 0.616 56.989 56.400 -0.045 0.000 0.803 12 E CB -0.079 29.604 29.700 -0.028 0.000 0.755 12 E HN 0.310 nan 8.360 nan 0.000 0.453 13 R N 1.061 121.532 120.500 -0.049 0.000 2.083 13 R HA -0.174 4.165 4.340 -0.002 0.000 0.237 13 R C 2.241 178.496 176.300 -0.074 0.000 1.137 13 R CA 1.445 57.518 56.100 -0.046 0.000 0.951 13 R CB -0.254 30.025 30.300 -0.036 0.000 0.851 13 R HN 0.163 nan 8.270 nan 0.000 0.434 14 I N 0.054 120.553 120.570 -0.118 0.000 2.202 14 I HA -0.254 3.915 4.170 -0.002 0.000 0.242 14 I C 2.602 178.506 176.117 -0.355 0.000 1.091 14 I CA 1.236 62.402 61.300 -0.224 0.000 1.368 14 I CB -0.374 37.478 38.000 -0.246 0.000 1.058 14 I HN 0.273 nan 8.210 nan 0.000 0.410 15 S N 1.130 116.679 115.700 -0.252 0.000 2.365 15 S HA -0.221 4.248 4.470 -0.002 0.000 0.225 15 S C 1.865 176.432 174.600 -0.054 0.000 1.039 15 S CA 1.967 60.071 58.200 -0.161 0.000 1.033 15 S CB -0.317 62.835 63.200 -0.080 0.000 0.887 15 S HN 0.408 nan 8.310 nan 0.000 0.447 16 N N 1.774 120.448 118.700 -0.043 0.000 2.084 16 N HA -0.020 4.719 4.740 -0.002 0.000 0.190 16 N C 1.910 177.431 175.510 0.019 0.000 1.030 16 N CA 1.423 54.469 53.050 -0.006 0.000 0.849 16 N CB -1.007 37.474 38.487 -0.010 0.000 1.012 16 N HN 0.500 nan 8.380 nan 0.000 0.423 17 A N 0.878 123.704 122.820 0.010 0.000 1.908 17 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 17 A C 1.906 179.580 177.584 0.150 0.000 1.181 17 A CA 1.444 53.517 52.037 0.059 0.000 0.627 17 A CB -1.001 18.028 19.000 0.049 0.000 0.818 17 A HN 0.488 nan 8.150 nan 0.000 0.445 18 H N -0.861 118.209 119.070 -0.000 0.000 2.387 18 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 18 H C 2.568 177.896 175.328 -0.000 0.000 1.090 18 H CA 0.964 57.012 56.048 -0.000 0.000 1.332 18 H CB 0.130 29.892 29.762 -0.000 0.000 1.386 18 H HN 0.518 nan 8.280 nan 0.000 0.516 19 S N 0.486 116.268 115.700 0.136 0.000 2.370 19 S HA -0.217 4.252 4.470 -0.002 0.000 0.226 19 S C 2.053 176.680 174.600 0.046 0.000 1.033 19 S CA 1.126 59.367 58.200 0.068 0.000 1.011 19 S CB -0.197 63.029 63.200 0.044 0.000 0.852 19 S HN 0.449 nan 8.310 nan 0.000 0.457 20 Q N 0.381 120.209 119.800 0.047 0.000 2.050 20 Q HA -0.058 4.281 4.340 -0.002 0.000 0.202 20 Q C 2.202 178.217 176.000 0.025 0.000 0.980 20 Q CA 1.153 56.974 55.803 0.031 0.000 0.840 20 Q CB -0.216 28.541 28.738 0.031 0.000 0.898 20 Q HN 0.472 nan 8.270 nan 0.000 0.424 21 L N 0.299 121.541 121.223 0.032 0.000 2.012 21 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 21 L C 2.393 179.259 176.870 -0.006 0.000 1.073 21 L CA 0.983 55.828 54.840 0.009 0.000 0.748 21 L CB -0.440 41.618 42.059 -0.002 0.000 0.891 21 L HN 0.263 nan 8.230 nan 0.000 0.431 22 L N -1.001 120.220 121.223 -0.004 0.000 2.012 22 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 22 L C 2.639 179.507 176.870 -0.003 0.000 1.073 22 L CA 1.637 56.471 54.840 -0.010 0.000 0.748 22 L CB -0.952 41.106 42.059 -0.001 0.000 0.891 22 L HN 0.238 nan 8.230 nan 0.000 0.431 23 T N -0.842 113.715 114.554 0.005 0.000 2.652 23 T HA -0.274 4.075 4.350 -0.002 0.000 0.267 23 T C 1.914 176.615 174.700 0.002 0.000 1.039 23 T CA 1.680 63.783 62.100 0.005 0.000 1.153 23 T CB -0.205 68.668 68.868 0.009 0.000 0.863 23 T HN 0.409 nan 8.240 nan 0.000 0.428 24 Q N -0.011 119.790 119.800 0.002 0.000 2.172 24 Q HA 0.052 4.391 4.340 -0.002 0.000 0.200 24 Q C 2.313 178.311 176.000 -0.004 0.000 0.964 24 Q CA 0.747 56.550 55.803 0.000 0.000 0.855 24 Q CB -0.277 28.462 28.738 0.002 0.000 0.918 24 Q HN 0.301 nan 8.270 nan 0.000 0.444 25 L N 0.984 122.202 121.223 -0.007 0.000 1.989 25 L HA -0.273 4.066 4.340 -0.002 0.000 0.211 25 L C 2.300 179.165 176.870 -0.008 0.000 1.071 25 L CA 1.870 56.704 54.840 -0.011 0.000 0.749 25 L CB -0.329 41.719 42.059 -0.018 0.000 0.890 25 L HN 0.206 nan 8.230 nan 0.000 0.431 26 Q N -1.476 118.320 119.800 -0.006 0.000 2.077 26 Q HA -0.326 4.013 4.340 -0.002 0.000 0.206 26 Q C 2.271 178.269 176.000 -0.003 0.000 0.989 26 Q CA 2.058 57.858 55.803 -0.005 0.000 0.853 26 Q CB -0.237 28.500 28.738 -0.003 0.000 0.907 26 Q HN 0.427 nan 8.270 nan 0.000 0.418 27 Q N 0.786 120.584 119.800 -0.002 0.000 2.084 27 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 27 Q C 1.692 177.691 176.000 -0.003 0.000 0.978 27 Q CA 1.834 57.636 55.803 -0.002 0.000 0.844 27 Q CB -0.048 28.689 28.738 -0.001 0.000 0.898 27 Q HN 0.397 nan 8.270 nan 0.000 0.426 28 Q N -0.870 118.928 119.800 -0.003 0.000 2.172 28 Q HA -0.077 4.262 4.340 -0.002 0.000 0.200 28 Q C 1.895 177.892 176.000 -0.004 0.000 0.964 28 Q CA 0.975 56.776 55.803 -0.004 0.000 0.855 28 Q CB -0.092 28.643 28.738 -0.004 0.000 0.918 28 Q HN 0.306 nan 8.270 nan 0.000 0.444 29 L N 0.524 121.744 121.223 -0.005 0.000 2.017 29 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 29 L C 2.346 179.214 176.870 -0.004 0.000 1.073 29 L CA 2.252 57.089 54.840 -0.005 0.000 0.745 29 L CB -0.758 41.298 42.059 -0.006 0.000 0.894 29 L HN 0.226 nan 8.230 nan 0.000 0.432 30 S N -1.674 114.024 115.700 -0.003 0.000 2.423 30 S HA -0.154 4.315 4.470 -0.002 0.000 0.231 30 S C 1.663 176.261 174.600 -0.003 0.000 1.014 30 S CA 1.048 59.246 58.200 -0.003 0.000 0.965 30 S CB -0.613 62.586 63.200 -0.002 0.000 0.785 30 S HN 0.514 nan 8.310 nan 0.000 0.495 31 D N 1.827 122.226 120.400 -0.003 0.000 2.144 31 D HA -0.060 4.579 4.640 -0.002 0.000 0.200 31 D C 1.885 178.183 176.300 -0.002 0.000 0.978 31 D CA 1.121 55.119 54.000 -0.002 0.000 0.833 31 D CB -0.654 40.144 40.800 -0.002 0.000 0.961 31 D HN 0.527 nan 8.370 nan 0.000 0.470 32 N N 0.443 119.142 118.700 -0.003 0.000 2.171 32 N HA -0.168 4.571 4.740 -0.002 0.000 0.184 32 N C 1.667 177.175 175.510 -0.002 0.000 1.021 32 N CA 1.039 54.088 53.050 -0.003 0.000 0.854 32 N CB -0.059 38.426 38.487 -0.003 0.000 0.994 32 N HN -0.067 nan 8.380 nan 0.000 0.426 33 Q N 0.154 119.952 119.800 -0.003 0.000 2.124 33 Q HA -0.054 4.285 4.340 -0.002 0.000 0.202 33 Q C 2.040 178.039 176.000 -0.002 0.000 0.977 33 Q CA 1.825 57.626 55.803 -0.003 0.000 0.850 33 Q CB -0.818 27.918 28.738 -0.003 0.000 0.901 33 Q HN 0.355 nan 8.270 nan 0.000 0.429 34 S N -0.363 115.336 115.700 -0.003 0.000 2.356 34 S HA -0.167 4.302 4.470 -0.002 0.000 0.223 34 S C 1.384 175.983 174.600 -0.003 0.000 1.032 34 S CA 1.490 59.688 58.200 -0.003 0.000 1.005 34 S CB -0.538 62.660 63.200 -0.003 0.000 0.867 34 S HN 0.494 nan 8.310 nan 0.000 0.449 35 D N 1.279 121.678 120.400 -0.002 0.000 2.133 35 D HA -0.075 4.564 4.640 -0.002 0.000 0.195 35 D C 1.852 178.151 176.300 -0.001 0.000 0.997 35 D CA 1.347 55.346 54.000 -0.002 0.000 0.840 35 D CB -0.464 40.336 40.800 -0.002 0.000 0.947 35 D HN 0.488 nan 8.370 nan 0.000 0.452 36 I N 0.938 121.507 120.570 -0.001 0.000 2.179 36 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 36 I C 1.834 177.950 176.117 -0.001 0.000 1.088 36 I CA 1.104 62.403 61.300 -0.001 0.000 1.357 36 I CB -0.129 37.871 38.000 -0.001 0.000 1.051 36 I HN -0.097 nan 8.210 nan 0.000 0.409 37 D N 0.468 120.867 120.400 -0.002 0.000 2.123 37 D HA -0.150 4.489 4.640 -0.002 0.000 0.196 37 D C 2.400 178.699 176.300 -0.003 0.000 0.992 37 D CA 1.401 55.400 54.000 -0.002 0.000 0.833 37 D CB -0.209 40.589 40.800 -0.003 0.000 0.954 37 D HN 0.205 nan 8.370 nan 0.000 0.455 38 S N 0.398 116.097 115.700 -0.003 0.000 2.356 38 S HA -0.123 4.346 4.470 -0.002 0.000 0.223 38 S C 1.829 176.428 174.600 -0.001 0.000 1.032 38 S CA 0.370 58.569 58.200 -0.003 0.000 1.005 38 S CB -0.304 62.894 63.200 -0.003 0.000 0.867 38 S HN 0.157 nan 8.310 nan 0.000 0.449 39 L N 2.239 123.462 121.223 -0.000 0.000 2.042 39 L HA -0.023 4.316 4.340 -0.002 0.000 0.210 39 L C 2.281 179.153 176.870 0.003 0.000 1.076 39 L CA 1.734 56.575 54.840 0.002 0.000 0.749 39 L CB -0.785 41.275 42.059 0.002 0.000 0.893 39 L HN 0.158 nan 8.230 nan 0.000 0.432 40 R N -0.731 119.770 120.500 0.002 0.000 2.094 40 R HA -0.164 4.175 4.340 -0.002 0.000 0.239 40 R C 2.223 178.525 176.300 0.003 0.000 1.137 40 R CA 1.695 57.797 56.100 0.004 0.000 0.943 40 R CB -0.934 29.367 30.300 0.002 0.000 0.850 40 R HN 0.541 nan 8.270 nan 0.000 0.433 41 G N 0.037 108.836 108.800 -0.001 0.000 2.440 41 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.218 41 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.218 41 G C 1.209 176.108 174.900 -0.001 0.000 1.154 41 G CA 0.932 46.029 45.100 -0.005 0.000 0.767 41 G HN 0.467 nan 8.290 nan 0.000 0.552 42 Q N -0.211 119.591 119.800 0.002 0.000 2.079 42 Q HA 0.019 4.358 4.340 -0.002 0.000 0.200 42 Q C 2.580 178.589 176.000 0.015 0.000 0.974 42 Q CA 0.990 56.797 55.803 0.007 0.000 0.840 42 Q CB -0.201 28.541 28.738 0.006 0.000 0.898 42 Q HN 0.519 nan 8.270 nan 0.000 0.430 43 I N 0.888 121.466 120.570 0.014 0.000 2.226 43 I HA -0.309 3.860 4.170 -0.002 0.000 0.245 43 I C 2.399 178.534 176.117 0.029 0.000 1.100 43 I CA 1.359 62.671 61.300 0.019 0.000 1.374 43 I CB -0.164 37.844 38.000 0.015 0.000 1.057 43 I HN 0.223 nan 8.210 nan 0.000 0.413 44 Q N 0.045 119.861 119.800 0.026 0.000 2.124 44 Q HA -0.219 4.120 4.340 -0.002 0.000 0.202 44 Q C 2.220 178.258 176.000 0.064 0.000 0.977 44 Q CA 1.212 57.038 55.803 0.038 0.000 0.850 44 Q CB -0.049 28.702 28.738 0.021 0.000 0.901 44 Q HN 0.366 nan 8.270 nan 0.000 0.429 45 E N 0.553 120.780 120.200 0.045 0.000 2.077 45 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 45 E C 1.665 178.335 176.600 0.117 0.000 0.989 45 E CA 0.802 57.243 56.400 0.067 0.000 0.800 45 E CB -0.109 29.602 29.700 0.019 0.000 0.746 45 E HN 0.333 nan 8.360 nan 0.000 0.452 46 N N 1.008 119.752 118.700 0.073 0.000 2.104 46 N HA -0.170 4.569 4.740 -0.002 0.000 0.190 46 N C 1.877 177.427 175.510 0.067 0.000 1.024 46 N CA 1.032 54.120 53.050 0.063 0.000 0.853 46 N CB -0.388 38.122 38.487 0.037 0.000 1.008 46 N HN 0.279 nan 8.380 nan 0.000 0.424 47 Q N -0.752 119.090 119.800 0.071 0.000 2.084 47 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 47 Q C 1.766 177.810 176.000 0.074 0.000 0.978 47 Q CA 1.271 57.109 55.803 0.059 0.000 0.844 47 Q CB -0.228 28.543 28.738 0.055 0.000 0.898 47 Q HN 0.476 nan 8.270 nan 0.000 0.426 48 Y N 1.396 121.696 120.300 -0.000 0.000 2.097 48 Y HA -0.311 4.238 4.550 -0.002 0.000 0.282 48 Y C 2.046 177.945 175.900 -0.000 0.000 1.152 48 Y CA 2.078 60.178 58.100 -0.000 0.000 1.136 48 Y CB -0.026 38.434 38.460 -0.000 0.000 0.975 48 Y HN 0.107 nan 8.280 nan 0.000 0.498 49 Q N -0.255 119.588 119.800 0.071 0.000 2.167 49 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 49 Q C 2.396 178.358 176.000 -0.063 0.000 0.970 49 Q CA 1.370 57.163 55.803 -0.016 0.000 0.855 49 Q CB -0.159 28.615 28.738 0.061 0.000 0.911 49 Q HN 0.515 nan 8.270 nan 0.000 0.438 50 L N 0.907 122.111 121.223 -0.031 0.000 2.046 50 L HA -0.207 4.131 4.340 -0.002 0.000 0.208 50 L C 1.761 178.591 176.870 -0.067 0.000 1.077 50 L CA 1.030 55.848 54.840 -0.036 0.000 0.747 50 L CB -0.385 41.667 42.059 -0.013 0.000 0.896 50 L HN 0.348 nan 8.230 nan 0.000 0.432 51 N N 0.106 118.746 118.700 -0.100 0.000 2.069 51 N HA -0.237 4.502 4.740 -0.002 0.000 0.191 51 N C 1.738 177.163 175.510 -0.142 0.000 1.031 51 N CA 1.353 54.332 53.050 -0.118 0.000 0.852 51 N CB -0.383 38.020 38.487 -0.140 0.000 1.018 51 N HN 0.474 nan 8.380 nan 0.000 0.423 52 Q N 0.253 119.929 119.800 -0.207 0.000 2.096 52 Q HA -0.077 4.262 4.340 -0.002 0.000 0.204 52 Q C 2.097 178.041 176.000 -0.092 0.000 0.982 52 Q CA 1.208 56.913 55.803 -0.163 0.000 0.850 52 Q CB -0.257 28.370 28.738 -0.184 0.000 0.901 52 Q HN 0.164 nan 8.270 nan 0.000 0.422 53 V N 0.494 120.363 119.914 -0.075 0.000 2.343 53 V HA -0.206 3.913 4.120 -0.002 0.000 0.247 53 V C 2.215 178.285 176.094 -0.040 0.000 1.051 53 V CA 1.407 63.680 62.300 -0.045 0.000 1.036 53 V CB -0.308 31.495 31.823 -0.033 0.000 0.654 53 V HN 0.191 nan 8.190 nan 0.000 0.451 54 V N 0.064 119.951 119.914 -0.044 0.000 2.548 54 V HA -0.187 3.932 4.120 -0.002 0.000 0.249 54 V C 2.512 178.585 176.094 -0.035 0.000 1.055 54 V CA 1.962 64.242 62.300 -0.034 0.000 1.065 54 V CB -0.462 31.342 31.823 -0.032 0.000 0.681 54 V HN 0.648 nan 8.190 nan 0.000 0.462 55 E N 1.109 121.281 120.200 -0.046 0.000 2.051 55 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 55 E C 2.319 178.899 176.600 -0.033 0.000 0.991 55 E CA 1.603 57.978 56.400 -0.042 0.000 0.799 55 E CB -0.294 29.373 29.700 -0.054 0.000 0.748 55 E HN 0.467 nan 8.360 nan 0.000 0.449 56 R N 0.114 120.593 120.500 -0.036 0.000 2.115 56 R HA -0.132 4.207 4.340 -0.002 0.000 0.230 56 R C 2.524 178.812 176.300 -0.021 0.000 1.111 56 R CA 1.356 57.440 56.100 -0.026 0.000 0.976 56 R CB -0.378 29.907 30.300 -0.026 0.000 0.870 56 R HN 0.442 nan 8.270 nan 0.000 0.445 57 Q N 1.653 121.441 119.800 -0.021 0.000 2.096 57 Q HA -0.201 4.138 4.340 -0.002 0.000 0.204 57 Q C 1.602 177.593 176.000 -0.015 0.000 0.982 57 Q CA 1.687 57.480 55.803 -0.016 0.000 0.850 57 Q CB 0.103 28.831 28.738 -0.016 0.000 0.901 57 Q HN 0.266 nan 8.270 nan 0.000 0.422 58 K N 0.008 120.398 120.400 -0.017 0.000 2.032 58 K HA -0.209 4.110 4.320 -0.002 0.000 0.209 58 K C 2.271 178.864 176.600 -0.013 0.000 1.048 58 K CA 1.914 58.192 56.287 -0.014 0.000 0.927 58 K CB -0.103 32.388 32.500 -0.016 0.000 0.712 58 K HN 0.339 nan 8.250 nan 0.000 0.441 59 Q N 0.583 120.374 119.800 -0.014 0.000 2.050 59 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 59 Q C 2.200 178.194 176.000 -0.010 0.000 0.980 59 Q CA 1.373 57.169 55.803 -0.012 0.000 0.840 59 Q CB -0.159 28.571 28.738 -0.013 0.000 0.898 59 Q HN 0.315 nan 8.270 nan 0.000 0.424 60 I N 0.440 121.004 120.570 -0.010 0.000 2.226 60 I HA -0.287 3.882 4.170 -0.002 0.000 0.245 60 I C 2.102 178.215 176.117 -0.007 0.000 1.100 60 I CA 0.995 62.289 61.300 -0.008 0.000 1.374 60 I CB -0.134 37.861 38.000 -0.009 0.000 1.057 60 I HN 0.205 nan 8.210 nan 0.000 0.413 61 L N -0.081 121.137 121.223 -0.008 0.000 2.046 61 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 61 L C 2.519 179.385 176.870 -0.006 0.000 1.077 61 L CA 1.253 56.089 54.840 -0.007 0.000 0.747 61 L CB -0.431 41.624 42.059 -0.007 0.000 0.896 61 L HN 0.274 nan 8.230 nan 0.000 0.432 62 L N -0.641 120.578 121.223 -0.007 0.000 2.012 62 L HA -0.285 4.054 4.340 -0.002 0.000 0.210 62 L C 2.727 179.594 176.870 -0.005 0.000 1.073 62 L CA 1.463 56.299 54.840 -0.006 0.000 0.748 62 L CB -0.275 41.780 42.059 -0.006 0.000 0.891 62 L HN 0.347 nan 8.230 nan 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58.560 58.200 -0.003 0.000 0.970 66 S CB 0.054 63.252 63.200 -0.003 0.000 0.762 66 S HN 0.147 nan 8.310 nan 0.000 0.510 67 L N 1.592 122.813 121.223 -0.002 0.000 2.324 67 L HA 0.502 4.841 4.340 -0.002 0.000 0.274 67 L C -0.074 176.795 176.870 -0.002 0.000 1.012 67 L CA 0.112 54.950 54.840 -0.002 0.000 0.859 67 L CB 0.881 42.939 42.059 -0.002 0.000 1.224 67 L HN 0.062 nan 8.230 nan 0.000 0.429 68 S N 0.000 115.699 115.700 -0.002 0.000 2.498 68 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 68 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 68 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 68 S HN 0.000 nan 8.310 nan 0.000 0.517