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 1utf_1_C DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.731 174.700 0.051 0.000 0.000 5 T CA 0.000 62.124 62.100 0.039 0.000 0.000 5 T CB 0.000 68.883 68.868 0.025 0.000 0.000 6 N N 1.173 119.907 118.700 0.057 0.000 2.251 6 N HA 0.309 5.049 4.740 0.000 0.000 0.217 6 N C -0.091 175.477 175.510 0.098 0.000 1.124 6 N CA -0.209 52.885 53.050 0.073 0.000 0.843 6 N CB 0.352 38.873 38.487 0.057 0.000 1.024 6 N HN 0.287 nan 8.380 nan 0.000 0.501 7 S N 0.453 116.219 115.700 0.109 0.000 2.563 7 S HA -0.067 4.404 4.470 0.000 0.000 0.269 7 S C 0.083 174.791 174.600 0.181 0.000 1.364 7 S CA -0.125 58.159 58.200 0.139 0.000 1.010 7 S CB 0.466 63.768 63.200 0.169 0.000 0.877 7 S HN 0.249 nan 8.310 nan 0.000 0.549 8 D N 0.707 121.211 120.400 0.173 0.000 2.406 8 D HA 0.275 4.915 4.640 0.000 0.000 0.234 8 D C -0.258 176.167 176.300 0.207 0.000 1.196 8 D CA 0.812 54.889 54.000 0.127 0.000 0.881 8 D CB 0.282 41.156 40.800 0.123 0.000 1.205 8 D HN 0.393 nan 8.370 nan 0.000 0.453 9 F N -1.404 118.554 119.950 0.014 0.000 2.643 9 F HA 0.567 5.094 4.527 0.000 0.000 0.314 9 F C -0.961 174.775 175.800 -0.106 0.000 1.096 9 F CA -1.205 56.743 58.000 -0.086 0.000 0.953 9 F CB 0.785 39.744 39.000 -0.069 0.000 1.345 9 F HN 0.093 nan 8.300 nan 0.000 0.468 10 V N -0.181 119.790 119.914 0.095 0.000 2.815 10 V HA 0.886 5.006 4.120 0.000 0.000 0.314 10 V C -1.076 175.111 176.094 0.156 0.000 1.064 10 V CA -1.110 61.195 62.300 0.007 0.000 0.952 10 V CB 1.297 33.058 31.823 -0.102 0.000 1.020 10 V HN 0.857 nan 8.190 nan 0.000 0.439 11 V N 4.415 124.382 119.914 0.087 0.000 2.435 11 V HA 0.597 4.717 4.120 0.000 0.000 0.290 11 V C -0.287 175.800 176.094 -0.012 0.000 1.030 11 V CA -0.250 62.093 62.300 0.072 0.000 0.881 11 V CB 1.246 33.127 31.823 0.098 0.000 0.983 11 V HN 0.807 nan 8.190 nan 0.000 0.445 12 I N 4.600 125.170 120.570 0.001 0.000 2.478 12 I HA 0.472 4.642 4.170 0.000 0.000 0.287 12 I C -0.316 175.820 176.117 0.033 0.000 1.042 12 I CA -0.410 60.887 61.300 -0.005 0.000 1.067 12 I CB 1.833 39.819 38.000 -0.023 0.000 1.233 12 I HN 0.499 nan 8.210 nan 0.000 0.431 13 K N 5.684 126.132 120.400 0.079 0.000 2.339 13 K HA 0.753 5.073 4.320 0.000 0.000 0.264 13 K C -0.419 176.228 176.600 0.078 0.000 0.986 13 K CA -0.543 55.800 56.287 0.093 0.000 0.866 13 K CB 1.511 34.104 32.500 0.156 0.000 1.103 13 K HN 0.742 nan 8.250 nan 0.000 0.441 14 A N 5.082 127.927 122.820 0.042 0.000 2.520 14 A HA 0.159 4.479 4.320 0.000 0.000 0.245 14 A C 0.633 178.235 177.584 0.032 0.000 1.072 14 A CA -0.090 51.964 52.037 0.029 0.000 0.761 14 A CB 0.003 19.009 19.000 0.011 0.000 1.004 14 A HN 0.936 nan 8.150 nan 0.000 0.499 15 L N 1.304 122.546 121.223 0.032 0.000 2.640 15 L HA 0.223 4.564 4.340 0.000 0.000 0.230 15 L C 0.810 177.687 176.870 0.012 0.000 1.123 15 L CA 0.311 55.165 54.840 0.023 0.000 0.900 15 L CB -0.338 41.741 42.059 0.033 0.000 1.146 15 L HN 0.973 nan 8.230 nan 0.000 0.484 16 E N -1.939 118.267 120.200 0.010 0.000 2.445 16 E HA 0.257 4.607 4.350 0.000 0.000 0.279 16 E C -1.483 175.118 176.600 0.001 0.000 1.018 16 E CA -0.962 55.441 56.400 0.004 0.000 0.816 16 E CB 1.210 30.913 29.700 0.004 0.000 1.356 16 E HN -0.181 nan 8.360 nan 0.000 0.462 17 D N -0.043 120.356 120.400 -0.001 0.000 2.382 17 D HA 0.286 4.926 4.640 0.000 0.000 0.240 17 D C 0.887 177.182 176.300 -0.007 0.000 1.146 17 D CA 1.601 55.598 54.000 -0.004 0.000 0.897 17 D CB 1.101 41.899 40.800 -0.004 0.000 1.197 17 D HN 0.868 nan 8.370 nan 0.000 0.432 18 G N 0.388 109.181 108.800 -0.012 0.000 2.147 18 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 18 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 18 G C 0.351 175.237 174.900 -0.023 0.000 1.005 18 G CA 0.074 45.163 45.100 -0.017 0.000 0.713 18 G HN 0.447 nan 8.290 nan 0.000 0.515 19 V N 0.926 120.828 119.914 -0.022 0.000 2.655 19 V HA 0.203 4.323 4.120 0.000 0.000 0.300 19 V C 0.685 176.749 176.094 -0.050 0.000 1.044 19 V CA -0.084 62.199 62.300 -0.028 0.000 1.095 19 V CB 1.201 33.013 31.823 -0.019 0.000 0.952 19 V HN 0.421 nan 8.190 nan 0.000 0.485 20 N N 2.971 121.630 118.700 -0.067 0.000 2.407 20 N HA 0.390 5.130 4.740 0.000 0.000 0.277 20 N C -1.123 174.307 175.510 -0.132 0.000 0.995 20 N CA -0.338 52.646 53.050 -0.111 0.000 0.903 20 N CB 2.174 40.588 38.487 -0.123 0.000 1.218 20 N HN 0.386 nan 8.380 nan 0.000 0.487 21 V N 4.803 124.629 119.914 -0.146 0.000 2.311 21 V HA 0.415 4.536 4.120 0.000 0.000 0.275 21 V C 0.288 176.245 176.094 -0.227 0.000 1.022 21 V CA -0.491 61.720 62.300 -0.148 0.000 0.830 21 V CB 0.635 32.400 31.823 -0.097 0.000 1.012 21 V HN 0.492 nan 8.190 nan 0.000 0.452 22 I N 4.161 124.553 120.570 -0.297 0.000 2.339 22 I HA 0.513 4.683 4.170 0.000 0.000 0.290 22 I C 0.980 176.882 176.117 -0.358 0.000 0.994 22 I CA -0.189 60.823 61.300 -0.481 0.000 1.191 22 I CB 1.628 39.136 38.000 -0.819 0.000 1.343 22 I HN 0.651 nan 8.210 nan 0.000 0.458 23 G N 7.005 115.581 108.800 -0.373 0.000 2.333 23 G HA2 0.541 4.502 3.960 0.000 0.000 0.290 23 G HA3 0.541 4.502 3.960 0.000 0.000 0.290 23 G C -0.732 174.079 174.900 -0.149 0.000 1.150 23 G CA -0.353 44.585 45.100 -0.271 0.000 0.895 23 G HN 0.273 nan 8.290 nan 0.000 0.444 24 L N 2.185 123.485 121.223 0.127 0.000 2.307 24 L HA 0.363 4.703 4.340 0.000 0.000 0.282 24 L C 1.274 178.361 176.870 0.361 0.000 1.051 24 L CA -0.481 54.527 54.840 0.280 0.000 0.804 24 L CB 1.560 43.773 42.059 0.257 0.000 1.197 24 L HN 0.658 nan 8.230 nan 0.000 0.431 25 T N 0.585 115.357 114.554 0.364 0.000 2.908 25 T HA 0.142 4.492 4.350 0.000 0.000 0.301 25 T C 0.461 175.260 174.700 0.165 0.000 1.019 25 T CA -0.549 61.715 62.100 0.272 0.000 1.152 25 T CB 0.178 69.167 68.868 0.203 0.000 0.966 25 T HN 0.554 nan 8.240 nan 0.000 0.540 26 R N 1.872 122.440 120.500 0.112 0.000 2.679 26 R HA 0.466 4.806 4.340 0.000 0.000 0.268 26 R C 0.944 177.260 176.300 0.026 0.000 1.044 26 R CA 1.249 57.380 56.100 0.052 0.000 1.105 26 R CB -0.437 29.864 30.300 0.002 0.000 0.989 26 R HN 1.230 nan 8.270 nan 0.000 0.447 27 G N 1.000 109.809 108.800 0.016 0.000 2.362 27 G HA2 -0.068 3.892 3.960 0.000 0.000 0.517 27 G HA3 -0.068 3.892 3.960 0.000 0.000 0.517 27 G C 0.199 175.108 174.900 0.015 0.000 1.256 27 G CA -0.122 44.982 45.100 0.007 0.000 1.027 27 G HN 0.742 nan 8.290 nan 0.000 0.491 28 A N -0.821 122.005 122.820 0.010 0.000 1.972 28 A HA 0.224 4.544 4.320 0.000 0.000 0.219 28 A C 1.135 178.730 177.584 0.018 0.000 1.169 28 A CA 2.535 54.578 52.037 0.011 0.000 0.635 28 A CB -0.371 18.634 19.000 0.007 0.000 0.810 28 A HN 0.780 nan 8.150 nan 0.000 0.446 29 D N -0.382 120.034 120.400 0.026 0.000 2.255 29 D HA 0.445 5.085 4.640 0.000 0.000 0.249 29 D C -0.851 175.481 176.300 0.053 0.000 1.078 29 D CA 0.406 54.426 54.000 0.034 0.000 0.896 29 D CB 0.997 41.820 40.800 0.038 0.000 1.194 29 D HN 0.020 nan 8.370 nan 0.000 0.429 30 T N 4.179 118.763 114.554 0.051 0.000 2.977 30 T HA 0.447 4.797 4.350 0.000 0.000 0.346 30 T C 0.014 174.754 174.700 0.066 0.000 1.140 30 T CA -0.802 61.345 62.100 0.078 0.000 1.040 30 T CB 0.478 69.388 68.868 0.070 0.000 1.046 30 T HN 0.386 nan 8.240 nan 0.000 0.494 31 R N 0.865 121.431 120.500 0.110 0.000 2.885 31 R HA 0.739 5.079 4.340 0.000 0.000 0.260 31 R C -1.324 175.143 176.300 0.278 0.000 1.107 31 R CA -1.032 55.109 56.100 0.068 0.000 0.978 31 R CB 0.869 31.192 30.300 0.038 0.000 1.227 31 R HN 0.103 nan 8.270 nan 0.000 0.473 32 F N 1.916 121.900 119.950 0.057 0.000 2.427 32 F HA 0.225 4.752 4.527 0.000 0.000 0.352 32 F C 1.336 177.188 175.800 0.086 0.000 1.100 32 F CA -0.913 57.105 58.000 0.030 0.000 1.191 32 F CB 0.921 39.911 39.000 -0.017 0.000 1.128 32 F HN 0.815 nan 8.300 nan 0.000 0.533 33 H N -0.441 118.777 119.070 0.247 0.000 2.604 33 H HA 0.228 4.784 4.556 0.000 0.000 0.273 33 H C -0.310 175.134 175.328 0.193 0.000 0.971 33 H CA 0.374 56.532 56.048 0.182 0.000 1.249 33 H CB 0.335 30.190 29.762 0.154 0.000 1.449 33 H HN 0.551 nan 8.280 nan 0.000 0.512 34 H N -0.373 118.463 119.070 -0.390 0.000 3.085 34 H HA 0.496 5.053 4.556 0.000 0.000 0.356 34 H C -1.676 173.474 175.328 -0.296 0.000 1.178 34 H CA -0.774 55.127 56.048 -0.246 0.000 1.214 34 H CB 2.143 31.787 29.762 -0.198 0.000 1.881 34 H HN 0.168 nan 8.280 nan 0.000 0.538 35 S N 3.085 118.272 115.700 -0.856 0.000 2.596 35 S HA 0.297 4.767 4.470 0.000 0.000 0.318 35 S C -0.967 173.148 174.600 -0.808 0.000 1.097 35 S CA -0.675 57.112 58.200 -0.689 0.000 1.080 35 S CB 0.701 63.647 63.200 -0.424 0.000 0.991 35 S HN 0.635 nan 8.310 nan 0.000 0.471 36 E N 3.437 123.366 120.200 -0.451 0.000 2.167 36 E HA 0.386 4.736 4.350 0.000 0.000 0.284 36 E C -1.013 175.514 176.600 -0.122 0.000 1.016 36 E CA -0.388 55.919 56.400 -0.155 0.000 0.817 36 E CB 0.561 30.296 29.700 0.058 0.000 1.080 36 E HN 0.318 nan 8.360 nan 0.000 0.397 37 K N 3.507 123.854 120.400 -0.087 0.000 2.201 37 K HA 0.435 4.756 4.320 0.000 0.000 0.278 37 K C -0.802 175.778 176.600 -0.033 0.000 1.027 37 K CA -0.168 56.082 56.287 -0.063 0.000 0.909 37 K CB 0.819 33.286 32.500 -0.054 0.000 1.062 37 K HN 0.488 nan 8.250 nan 0.000 0.465 38 L N 2.918 124.123 121.223 -0.030 0.000 2.333 38 L HA 0.388 4.729 4.340 0.000 0.000 0.280 38 L C -0.308 176.555 176.870 -0.012 0.000 1.004 38 L CA -1.007 53.823 54.840 -0.017 0.000 0.820 38 L CB 1.733 43.783 42.059 -0.015 0.000 1.247 38 L HN 0.542 nan 8.230 nan 0.000 0.416 39 D N 2.299 122.695 120.400 -0.008 0.000 2.344 39 D HA 0.069 4.709 4.640 0.000 0.000 0.244 39 D C 0.047 176.346 176.300 -0.002 0.000 1.134 39 D CA -0.329 53.668 54.000 -0.005 0.000 0.930 39 D CB 1.396 42.194 40.800 -0.004 0.000 1.175 39 D HN 0.331 nan 8.370 nan 0.000 0.437 40 K N 0.057 120.457 120.400 -0.001 0.000 2.491 40 K HA 0.077 4.398 4.320 0.000 0.000 0.279 40 K C 0.971 177.572 176.600 0.003 0.000 1.026 40 K CA 0.922 57.210 56.287 0.002 0.000 1.070 40 K CB -0.035 32.465 32.500 0.000 0.000 0.887 40 K HN 0.627 nan 8.250 nan 0.000 0.481 41 G N 2.806 111.610 108.800 0.007 0.000 2.225 41 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 41 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 41 G C -0.176 174.731 174.900 0.011 0.000 0.988 41 G CA 0.239 45.343 45.100 0.008 0.000 0.625 41 G HN 0.694 nan 8.290 nan 0.000 0.527 42 E N 0.030 120.235 120.200 0.008 0.000 2.398 42 E HA 0.436 4.786 4.350 0.000 0.000 0.263 42 E C -0.122 176.486 176.600 0.013 0.000 1.046 42 E CA -0.054 56.350 56.400 0.007 0.000 0.908 42 E CB 1.633 31.334 29.700 0.001 0.000 0.963 42 E HN 0.136 nan 8.360 nan 0.000 0.431 43 V N 4.123 124.044 119.914 0.011 0.000 2.495 43 V HA 0.288 4.408 4.120 0.000 0.000 0.298 43 V C -0.682 175.411 176.094 -0.000 0.000 1.031 43 V CA -0.747 61.562 62.300 0.016 0.000 0.871 43 V CB 1.495 33.332 31.823 0.023 0.000 0.988 43 V HN 0.421 nan 8.190 nan 0.000 0.432 44 L N 6.629 127.851 121.223 -0.003 0.000 2.341 44 L HA 0.693 5.033 4.340 0.000 0.000 0.278 44 L C -0.767 176.092 176.870 -0.019 0.000 1.005 44 L CA 0.074 54.904 54.840 -0.017 0.000 0.818 44 L CB 1.523 43.570 42.059 -0.019 0.000 1.259 44 L HN 0.569 nan 8.230 nan 0.000 0.418 45 I N 5.457 126.001 120.570 -0.044 0.000 2.390 45 I HA 0.677 4.847 4.170 0.000 0.000 0.283 45 I C -0.329 175.744 176.117 -0.073 0.000 1.016 45 I CA -0.262 61.005 61.300 -0.055 0.000 1.151 45 I CB 1.572 39.475 38.000 -0.162 0.000 1.293 45 I HN 0.729 nan 8.210 nan 0.000 0.458 46 A N 6.202 129.006 122.820 -0.027 0.000 2.343 46 A HA 0.653 4.974 4.320 0.000 0.000 0.308 46 A C -0.585 176.955 177.584 -0.074 0.000 1.092 46 A CA -0.585 51.414 52.037 -0.063 0.000 0.751 46 A CB 1.097 20.044 19.000 -0.090 0.000 1.203 46 A HN 0.664 nan 8.150 nan 0.000 0.452 47 Q N 0.601 120.371 119.800 -0.050 0.000 2.317 47 Q HA 0.453 4.794 4.340 0.000 0.000 0.229 47 Q C -1.105 174.805 176.000 -0.150 0.000 0.984 47 Q CA -0.230 55.564 55.803 -0.014 0.000 0.911 47 Q CB 0.948 29.724 28.738 0.064 0.000 1.217 47 Q HN 0.660 nan 8.270 nan 0.000 0.501 48 F N 0.765 120.769 119.950 0.089 0.000 2.418 48 F HA 0.221 4.748 4.527 0.000 0.000 0.341 48 F C 0.988 176.829 175.800 0.067 0.000 1.120 48 F CA 0.117 58.160 58.000 0.072 0.000 1.232 48 F CB 0.994 40.023 39.000 0.048 0.000 1.175 48 F HN 0.482 nan 8.300 nan 0.000 0.569 49 T N -1.970 112.742 114.554 0.263 0.000 2.778 49 T HA 0.257 4.607 4.350 0.000 0.000 0.293 49 T C 0.756 175.515 174.700 0.099 0.000 1.144 49 T CA -0.676 61.518 62.100 0.157 0.000 1.010 49 T CB 1.355 70.310 68.868 0.144 0.000 1.325 49 T HN 0.654 nan 8.240 nan 0.000 0.515 50 E N -0.065 120.156 120.200 0.035 0.000 2.114 50 E HA -0.304 4.046 4.350 0.000 0.000 0.199 50 E C 1.343 177.800 176.600 -0.238 0.000 1.008 50 E CA 2.071 58.404 56.400 -0.112 0.000 0.810 50 E CB -0.259 29.334 29.700 -0.179 0.000 0.739 50 E HN 0.776 nan 8.360 nan 0.000 0.456 51 H N -1.362 117.681 119.070 -0.044 0.000 2.547 51 H HA 0.197 4.753 4.556 0.000 0.000 0.272 51 H C -0.144 175.125 175.328 -0.097 0.000 0.971 51 H CA 1.123 57.076 56.048 -0.159 0.000 1.245 51 H CB 0.812 30.355 29.762 -0.365 0.000 1.440 51 H HN -0.071 nan 8.280 nan 0.000 0.540 52 T N -0.182 114.482 114.554 0.183 0.000 2.833 52 T HA 0.225 4.575 4.350 0.000 0.000 0.297 52 T C 0.565 175.487 174.700 0.369 0.000 1.015 52 T CA -0.362 61.942 62.100 0.341 0.000 0.963 52 T CB 1.387 70.496 68.868 0.400 0.000 0.955 52 T HN 0.302 nan 8.240 nan 0.000 0.449 53 S N 1.112 117.000 115.700 0.314 0.000 2.540 53 S HA 0.628 5.098 4.470 0.000 0.000 0.222 53 S C 0.552 175.295 174.600 0.238 0.000 1.008 53 S CA -0.286 58.049 58.200 0.225 0.000 0.939 53 S CB 0.492 63.735 63.200 0.073 0.000 0.865 53 S HN 0.838 nan 8.310 nan 0.000 0.499 54 A N 0.850 123.889 122.820 0.365 0.000 2.515 54 A HA 0.814 5.134 4.320 0.000 0.000 0.298 54 A C -1.306 176.459 177.584 0.302 0.000 1.059 54 A CA -0.753 51.495 52.037 0.352 0.000 0.698 54 A CB 1.152 20.266 19.000 0.190 0.000 1.289 54 A HN 0.392 nan 8.150 nan 0.000 0.404 55 I N 1.212 121.924 120.570 0.235 0.000 2.466 55 I HA 0.427 4.597 4.170 0.000 0.000 0.289 55 I C -0.236 175.896 176.117 0.025 0.000 1.026 55 I CA -0.462 60.869 61.300 0.052 0.000 1.078 55 I CB 2.245 40.207 38.000 -0.063 0.000 1.249 55 I HN 0.712 nan 8.210 nan 0.000 0.429 56 K N 5.368 125.741 120.400 -0.045 0.000 2.207 56 K HA 0.755 5.075 4.320 0.000 0.000 0.255 56 K C -1.541 175.008 176.600 -0.085 0.000 0.941 56 K CA -0.540 55.723 56.287 -0.041 0.000 0.825 56 K CB 1.910 34.393 32.500 -0.027 0.000 1.119 56 K HN 0.384 nan 8.250 nan 0.000 0.430 57 V N 4.513 124.398 119.914 -0.048 0.000 2.487 57 V HA 0.499 4.619 4.120 0.000 0.000 0.298 57 V C -0.413 175.659 176.094 -0.035 0.000 1.028 57 V CA -0.843 61.425 62.300 -0.054 0.000 0.860 57 V CB 1.484 33.284 31.823 -0.038 0.000 0.991 57 V HN 0.759 nan 8.190 nan 0.000 0.427 58 R N 2.642 123.115 120.500 -0.046 0.000 2.534 58 R HA 0.732 5.072 4.340 0.000 0.000 0.301 58 R C 0.275 176.562 176.300 -0.021 0.000 0.961 58 R CA 0.103 56.188 56.100 -0.026 0.000 0.871 58 R CB 2.030 32.311 30.300 -0.031 0.000 1.170 58 R HN 1.151 nan 8.270 nan 0.000 0.446 59 G N 2.134 110.930 108.800 -0.007 0.000 2.707 59 G HA2 -0.236 3.724 3.960 0.000 0.000 0.686 59 G HA3 -0.236 3.724 3.960 0.000 0.000 0.686 59 G C -1.010 173.893 174.900 0.005 0.000 1.315 59 G CA -0.790 44.309 45.100 -0.002 0.000 0.832 59 G HN 0.552 nan 8.290 nan 0.000 0.573 60 K N 0.273 120.679 120.400 0.011 0.000 2.349 60 K HA 0.609 4.929 4.320 0.000 0.000 0.289 60 K C 0.328 176.946 176.600 0.030 0.000 1.064 60 K CA 0.410 56.710 56.287 0.022 0.000 0.947 60 K CB 0.105 32.617 32.500 0.020 0.000 1.007 60 K HN 1.694 nan 8.250 nan 0.000 0.478 61 A N 4.145 126.992 122.820 0.045 0.000 2.594 61 A HA 0.325 4.645 4.320 0.000 0.000 0.295 61 A C -2.196 175.458 177.584 0.115 0.000 1.071 61 A CA -0.773 51.303 52.037 0.065 0.000 0.685 61 A CB 0.808 19.826 19.000 0.030 0.000 1.285 61 A HN 0.725 nan 8.150 nan 0.000 0.405 62 Y N 1.407 121.707 120.300 0.000 0.000 2.328 62 Y HA 0.752 5.302 4.550 0.000 0.000 0.337 62 Y C -0.873 175.031 175.900 0.006 0.000 1.008 62 Y CA -0.786 57.316 58.100 0.004 0.000 1.129 62 Y CB 0.882 39.345 38.460 0.006 0.000 1.185 62 Y HN 0.534 nan 8.280 nan 0.000 0.476 63 I N 6.407 126.706 120.570 -0.453 0.000 2.465 63 I HA 0.344 4.514 4.170 0.000 0.000 0.291 63 I C -1.063 174.753 176.117 -0.502 0.000 1.014 63 I CA -0.750 60.336 61.300 -0.357 0.000 1.093 63 I CB 2.000 39.901 38.000 -0.166 0.000 1.267 63 I HN 0.563 nan 8.210 nan 0.000 0.431 64 Q N 4.617 124.205 119.800 -0.353 0.000 2.333 64 Q HA 0.632 4.972 4.340 0.000 0.000 0.267 64 Q C -0.443 175.451 176.000 -0.176 0.000 1.012 64 Q CA -0.806 54.840 55.803 -0.262 0.000 0.824 64 Q CB 2.668 31.300 28.738 -0.177 0.000 1.290 64 Q HN 0.759 nan 8.270 nan 0.000 0.449 65 T N -2.469 111.979 114.554 -0.176 0.000 2.831 65 T HA 0.350 4.700 4.350 0.000 0.000 0.287 65 T C 0.705 175.253 174.700 -0.255 0.000 1.070 65 T CA -0.914 61.048 62.100 -0.231 0.000 1.010 65 T CB 1.476 70.224 68.868 -0.200 0.000 1.264 65 T HN 0.705 nan 8.240 nan 0.000 0.532 66 R N -0.382 119.893 120.500 -0.375 0.000 2.185 66 R HA -0.184 4.157 4.340 0.000 0.000 0.247 66 R C 1.195 177.386 176.300 -0.182 0.000 1.159 66 R CA 1.852 57.748 56.100 -0.340 0.000 0.988 66 R CB -0.442 29.585 30.300 -0.454 0.000 0.871 66 R HN 0.700 nan 8.270 nan 0.000 0.458 67 H N -1.473 117.560 119.070 -0.062 0.000 2.551 67 H HA 0.354 4.910 4.556 0.000 0.000 0.271 67 H C 0.897 176.202 175.328 -0.038 0.000 0.984 67 H CA 0.749 56.772 56.048 -0.042 0.000 1.164 67 H CB 0.937 30.680 29.762 -0.032 0.000 1.437 67 H HN 0.491 nan 8.280 nan 0.000 0.550 68 G N -0.050 108.770 108.800 0.033 0.000 2.293 68 G HA2 0.084 4.044 3.960 0.000 0.000 0.282 68 G HA3 0.084 4.044 3.960 0.000 0.000 0.282 68 G C -1.109 173.765 174.900 -0.043 0.000 1.299 68 G CA -0.384 44.721 45.100 0.009 0.000 1.018 68 G HN 0.392 nan 8.290 nan 0.000 0.478 69 V N -1.529 118.363 119.914 -0.037 0.000 2.815 69 V HA 0.964 5.084 4.120 0.000 0.000 0.314 69 V C -0.013 176.044 176.094 -0.062 0.000 1.064 69 V CA -0.770 61.463 62.300 -0.112 0.000 0.952 69 V CB 1.693 33.480 31.823 -0.062 0.000 1.020 69 V HN 1.684 nan 8.190 nan 0.000 0.439 70 I N 0.834 121.334 120.570 -0.117 0.000 2.882 70 I HA 0.536 4.706 4.170 0.000 0.000 0.298 70 I C -1.162 174.943 176.117 -0.020 0.000 1.462 70 I CA -0.380 60.902 61.300 -0.031 0.000 1.000 70 I CB 2.575 40.562 38.000 -0.022 0.000 1.340 70 I HN 0.896 nan 8.210 nan 0.000 0.462 71 E N 3.487 123.716 120.200 0.049 0.000 2.171 71 E HA 0.394 4.744 4.350 0.000 0.000 0.271 71 E C -0.848 175.775 176.600 0.039 0.000 0.916 71 E CA -0.682 55.762 56.400 0.073 0.000 0.774 71 E CB 1.953 31.721 29.700 0.112 0.000 1.128 71 E HN 0.579 nan 8.360 nan 0.000 0.403 72 S N 2.644 118.362 115.700 0.030 0.000 2.601 72 S HA 0.328 4.798 4.470 0.000 0.000 0.271 72 S C -0.090 174.526 174.600 0.027 0.000 1.305 72 S CA -0.737 57.477 58.200 0.022 0.000 1.022 72 S CB 1.269 64.475 63.200 0.010 0.000 0.940 72 S HN 0.436 nan 8.310 nan 0.000 0.525 73 E N 0.124 120.336 120.200 0.021 0.000 2.317 73 E HA 0.592 4.942 4.350 0.000 0.000 0.270 73 E C -0.028 176.582 176.600 0.015 0.000 0.885 73 E CA -1.139 55.273 56.400 0.020 0.000 0.760 73 E CB 2.105 31.817 29.700 0.020 0.000 1.227 73 E HN 0.773 nan 8.360 nan 0.000 0.434 74 G N 0.000 108.808 108.800 0.013 0.000 5.446 74 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 74 G CA 0.000 45.106 45.100 0.011 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925