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 1utd_1_E 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 0.000 174.729 174.700 0.049 0.000 0.000 5 T CA 0.000 62.126 62.100 0.043 0.000 0.000 5 T CB 0.000 68.885 68.868 0.028 0.000 0.000 6 N N 0.048 118.786 118.700 0.063 0.000 2.143 6 N HA 0.341 5.082 4.740 0.001 0.000 0.222 6 N C 0.156 175.725 175.510 0.100 0.000 1.264 6 N CA -0.186 52.905 53.050 0.069 0.000 0.897 6 N CB 0.999 39.516 38.487 0.051 0.000 1.092 6 N HN 0.273 nan 8.380 nan 0.000 0.516 7 S N 0.266 116.039 115.700 0.122 0.000 2.612 7 S HA -0.003 4.467 4.470 0.001 0.000 0.253 7 S C -0.053 174.669 174.600 0.203 0.000 1.346 7 S CA -0.177 58.118 58.200 0.159 0.000 0.976 7 S CB 0.398 63.724 63.200 0.208 0.000 0.949 7 S HN 0.163 nan 8.310 nan 0.000 0.584 8 D N 0.624 121.148 120.400 0.207 0.000 2.378 8 D HA 0.344 4.984 4.640 0.001 0.000 0.238 8 D C -0.338 176.091 176.300 0.215 0.000 1.180 8 D CA 0.597 54.692 54.000 0.159 0.000 0.895 8 D CB 0.353 41.245 40.800 0.154 0.000 1.192 8 D HN 0.388 nan 8.370 nan 0.000 0.438 9 F N -1.581 118.380 119.950 0.018 0.000 2.629 9 F HA 0.665 5.192 4.527 0.001 0.000 0.316 9 F C -1.266 174.468 175.800 -0.109 0.000 1.081 9 F CA -1.055 56.888 58.000 -0.095 0.000 0.954 9 F CB 0.897 39.857 39.000 -0.065 0.000 1.337 9 F HN 0.015 nan 8.300 nan 0.000 0.474 10 V N 1.966 121.882 119.914 0.002 0.000 2.680 10 V HA 0.621 4.742 4.120 0.001 0.000 0.309 10 V C -0.763 175.408 176.094 0.129 0.000 1.052 10 V CA -0.935 61.334 62.300 -0.052 0.000 0.908 10 V CB 1.885 33.628 31.823 -0.134 0.000 1.001 10 V HN 0.783 nan 8.190 nan 0.000 0.431 11 V N 5.298 125.276 119.914 0.108 0.000 2.435 11 V HA 0.558 4.679 4.120 0.001 0.000 0.290 11 V C -0.539 175.592 176.094 0.063 0.000 1.030 11 V CA -0.366 62.009 62.300 0.125 0.000 0.881 11 V CB 1.531 33.450 31.823 0.160 0.000 0.983 11 V HN 0.680 nan 8.190 nan 0.000 0.445 12 I N 4.700 125.302 120.570 0.054 0.000 2.447 12 I HA 0.466 4.636 4.170 0.001 0.000 0.287 12 I C -0.227 175.928 176.117 0.064 0.000 1.023 12 I CA -0.287 61.040 61.300 0.046 0.000 1.083 12 I CB 1.726 39.733 38.000 0.013 0.000 1.245 12 I HN 0.485 nan 8.210 nan 0.000 0.434 13 K N 5.362 125.823 120.400 0.102 0.000 2.307 13 K HA 0.787 5.107 4.320 0.001 0.000 0.263 13 K C -0.440 176.203 176.600 0.071 0.000 0.973 13 K CA -0.630 55.708 56.287 0.085 0.000 0.846 13 K CB 1.383 33.945 32.500 0.104 0.000 1.100 13 K HN 0.745 nan 8.250 nan 0.000 0.438 14 A N 5.436 128.279 122.820 0.037 0.000 2.491 14 A HA 0.156 4.477 4.320 0.001 0.000 0.261 14 A C 0.631 178.229 177.584 0.023 0.000 1.101 14 A CA -0.122 51.930 52.037 0.025 0.000 0.772 14 A CB -0.135 18.871 19.000 0.010 0.000 1.043 14 A HN 0.941 nan 8.150 nan 0.000 0.501 15 L N 1.605 122.845 121.223 0.029 0.000 2.607 15 L HA 0.182 4.523 4.340 0.001 0.000 0.228 15 L C 0.943 177.820 176.870 0.011 0.000 1.123 15 L CA 0.364 55.217 54.840 0.021 0.000 0.890 15 L CB -0.352 41.729 42.059 0.037 0.000 1.103 15 L HN 0.951 nan 8.230 nan 0.000 0.468 16 E N -2.170 118.036 120.200 0.009 0.000 2.449 16 E HA 0.289 4.639 4.350 0.001 0.000 0.278 16 E C -1.434 175.166 176.600 0.000 0.000 0.992 16 E CA -1.002 55.400 56.400 0.004 0.000 0.807 16 E CB 1.082 30.785 29.700 0.004 0.000 1.350 16 E HN -0.233 nan 8.360 nan 0.000 0.462 17 D N -0.131 120.268 120.400 -0.002 0.000 2.382 17 D HA 0.322 4.962 4.640 0.001 0.000 0.240 17 D C 0.922 177.218 176.300 -0.007 0.000 1.146 17 D CA 1.785 55.782 54.000 -0.004 0.000 0.897 17 D CB 0.959 41.757 40.800 -0.004 0.000 1.197 17 D HN 0.842 nan 8.370 nan 0.000 0.432 18 G N 0.370 109.164 108.800 -0.010 0.000 2.147 18 G HA2 -0.238 3.723 3.960 0.001 0.000 0.244 18 G HA3 -0.238 3.723 3.960 0.001 0.000 0.244 18 G C 0.289 175.177 174.900 -0.021 0.000 1.005 18 G CA 0.090 45.180 45.100 -0.016 0.000 0.713 18 G HN 0.468 nan 8.290 nan 0.000 0.515 19 V N 0.938 120.840 119.914 -0.019 0.000 2.655 19 V HA 0.293 4.413 4.120 0.001 0.000 0.300 19 V C 0.385 176.454 176.094 -0.042 0.000 1.044 19 V CA -0.298 61.987 62.300 -0.024 0.000 1.095 19 V CB 1.238 33.053 31.823 -0.013 0.000 0.952 19 V HN 0.404 nan 8.190 nan 0.000 0.485 20 N N 3.164 121.827 118.700 -0.060 0.000 2.372 20 N HA 0.471 5.212 4.740 0.001 0.000 0.291 20 N C -0.909 174.534 175.510 -0.110 0.000 1.024 20 N CA -0.351 52.641 53.050 -0.096 0.000 0.873 20 N CB 2.077 40.492 38.487 -0.120 0.000 1.206 20 N HN 0.355 nan 8.380 nan 0.000 0.486 21 V N 3.788 123.634 119.914 -0.114 0.000 2.328 21 V HA 0.471 4.592 4.120 0.001 0.000 0.278 21 V C 0.208 176.200 176.094 -0.170 0.000 1.021 21 V CA -0.598 61.632 62.300 -0.116 0.000 0.838 21 V CB 0.669 32.453 31.823 -0.064 0.000 0.999 21 V HN 0.482 nan 8.190 nan 0.000 0.447 22 I N 4.037 124.461 120.570 -0.243 0.000 2.362 22 I HA 0.554 4.724 4.170 0.001 0.000 0.289 22 I C 0.924 176.863 176.117 -0.298 0.000 0.994 22 I CA -0.322 60.752 61.300 -0.375 0.000 1.158 22 I CB 1.776 39.362 38.000 -0.688 0.000 1.315 22 I HN 0.671 nan 8.210 nan 0.000 0.451 23 G N 6.656 115.275 108.800 -0.301 0.000 2.353 23 G HA2 0.564 4.524 3.960 0.001 0.000 0.284 23 G HA3 0.564 4.524 3.960 0.001 0.000 0.284 23 G C -0.775 174.015 174.900 -0.184 0.000 1.172 23 G CA -0.318 44.626 45.100 -0.260 0.000 0.854 23 G HN 0.298 nan 8.290 nan 0.000 0.485 24 L N 1.664 122.952 121.223 0.109 0.000 2.322 24 L HA 0.416 4.757 4.340 0.001 0.000 0.279 24 L C 1.164 178.252 176.870 0.364 0.000 1.036 24 L CA -0.492 54.511 54.840 0.273 0.000 0.807 24 L CB 1.878 44.091 42.059 0.258 0.000 1.226 24 L HN 0.660 nan 8.230 nan 0.000 0.433 25 T N -0.100 114.676 114.554 0.370 0.000 2.901 25 T HA 0.280 4.631 4.350 0.001 0.000 0.301 25 T C 0.257 175.064 174.700 0.178 0.000 1.012 25 T CA -0.692 61.584 62.100 0.293 0.000 1.135 25 T CB 0.468 69.463 68.868 0.211 0.000 0.936 25 T HN 0.557 nan 8.240 nan 0.000 0.539 26 R N 1.555 122.132 120.500 0.129 0.000 2.543 26 R HA 0.518 4.858 4.340 0.001 0.000 0.277 26 R C 0.689 177.010 176.300 0.035 0.000 1.074 26 R CA 0.878 57.017 56.100 0.064 0.000 1.076 26 R CB -0.326 29.985 30.300 0.018 0.000 0.993 26 R HN 1.185 nan 8.270 nan 0.000 0.459 27 G N 1.223 110.037 108.800 0.024 0.000 2.331 27 G HA2 0.026 3.986 3.960 0.001 0.000 0.402 27 G HA3 0.026 3.986 3.960 0.001 0.000 0.402 27 G C 0.049 174.961 174.900 0.019 0.000 1.275 27 G CA -0.215 44.893 45.100 0.013 0.000 1.003 27 G HN 0.698 nan 8.290 nan 0.000 0.500 28 A N -0.641 122.188 122.820 0.014 0.000 1.972 28 A HA 0.292 4.613 4.320 0.001 0.000 0.219 28 A C 1.127 178.723 177.584 0.020 0.000 1.169 28 A CA 2.440 54.485 52.037 0.013 0.000 0.635 28 A CB -0.561 18.444 19.000 0.009 0.000 0.810 28 A HN 1.069 nan 8.150 nan 0.000 0.446 29 D N -0.615 119.801 120.400 0.027 0.000 2.264 29 D HA 0.431 5.072 4.640 0.001 0.000 0.250 29 D C -0.734 175.596 176.300 0.050 0.000 1.113 29 D CA 0.167 54.187 54.000 0.032 0.000 0.871 29 D CB 0.776 41.597 40.800 0.034 0.000 1.167 29 D HN 0.054 nan 8.370 nan 0.000 0.447 30 T N 4.712 119.294 114.554 0.046 0.000 2.809 30 T HA 0.566 4.916 4.350 0.001 0.000 0.284 30 T C -0.570 174.161 174.700 0.052 0.000 0.992 30 T CA -0.838 61.304 62.100 0.069 0.000 0.957 30 T CB 0.894 69.798 68.868 0.060 0.000 0.942 30 T HN 0.543 nan 8.240 nan 0.000 0.439 31 R N 1.437 121.999 120.500 0.105 0.000 2.712 31 R HA 0.459 4.800 4.340 0.001 0.000 0.272 31 R C -1.780 174.675 176.300 0.259 0.000 1.032 31 R CA -0.906 55.231 56.100 0.062 0.000 0.874 31 R CB 0.547 30.868 30.300 0.036 0.000 1.256 31 R HN 0.262 nan 8.270 nan 0.000 0.468 32 F N 2.536 122.517 119.950 0.051 0.000 2.456 32 F HA 0.221 4.748 4.527 0.001 0.000 0.358 32 F C 1.435 177.269 175.800 0.057 0.000 1.095 32 F CA -0.315 57.692 58.000 0.010 0.000 1.216 32 F CB 0.596 39.582 39.000 -0.023 0.000 1.125 32 F HN 0.789 nan 8.300 nan 0.000 0.549 33 H N -0.787 118.429 119.070 0.244 0.000 2.885 33 H HA 0.264 4.821 4.556 0.001 0.000 0.260 33 H C -0.366 175.079 175.328 0.196 0.000 0.985 33 H CA 0.116 56.272 56.048 0.179 0.000 1.210 33 H CB 0.281 30.133 29.762 0.150 0.000 1.466 33 H HN 0.564 nan 8.280 nan 0.000 0.493 34 H N -0.221 118.666 119.070 -0.304 0.000 3.085 34 H HA 0.522 5.079 4.556 0.001 0.000 0.356 34 H C -1.650 173.555 175.328 -0.204 0.000 1.178 34 H CA -0.702 55.246 56.048 -0.167 0.000 1.214 34 H CB 2.159 31.856 29.762 -0.109 0.000 1.881 34 H HN 0.167 nan 8.280 nan 0.000 0.538 35 S N 3.352 118.555 115.700 -0.828 0.000 2.707 35 S HA 0.312 4.782 4.470 0.001 0.000 0.312 35 S C -1.152 173.032 174.600 -0.693 0.000 1.116 35 S CA -0.711 57.142 58.200 -0.578 0.000 1.078 35 S CB 0.813 63.812 63.200 -0.335 0.000 0.997 35 S HN 0.638 nan 8.310 nan 0.000 0.477 36 E N 3.882 123.873 120.200 -0.348 0.000 2.115 36 E HA 0.326 4.677 4.350 0.001 0.000 0.282 36 E C -0.778 175.775 176.600 -0.079 0.000 0.987 36 E CA -0.305 56.041 56.400 -0.090 0.000 0.797 36 E CB 0.611 30.393 29.700 0.137 0.000 1.086 36 E HN 0.508 nan 8.360 nan 0.000 0.397 37 K N 4.227 124.588 120.400 -0.064 0.000 2.234 37 K HA 0.344 4.665 4.320 0.001 0.000 0.282 37 K C -0.503 176.085 176.600 -0.021 0.000 1.039 37 K CA -0.346 55.913 56.287 -0.047 0.000 0.928 37 K CB 0.794 33.269 32.500 -0.043 0.000 1.039 37 K HN 0.490 nan 8.250 nan 0.000 0.470 38 L N 3.083 124.295 121.223 -0.019 0.000 2.333 38 L HA 0.322 4.662 4.340 0.001 0.000 0.280 38 L C -0.210 176.655 176.870 -0.008 0.000 1.004 38 L CA -0.986 53.849 54.840 -0.009 0.000 0.820 38 L CB 1.573 43.629 42.059 -0.005 0.000 1.247 38 L HN 0.544 nan 8.230 nan 0.000 0.416 39 D N 1.853 122.250 120.400 -0.005 0.000 2.387 39 D HA 0.143 4.784 4.640 0.001 0.000 0.251 39 D C -0.017 176.281 176.300 -0.003 0.000 1.141 39 D CA -0.484 53.513 54.000 -0.005 0.000 0.987 39 D CB 1.073 41.870 40.800 -0.005 0.000 1.116 39 D HN 0.265 nan 8.370 nan 0.000 0.491 40 K N -0.028 120.370 120.400 -0.003 0.000 2.491 40 K HA 0.144 4.464 4.320 0.001 0.000 0.279 40 K C 0.927 177.524 176.600 -0.004 0.000 1.026 40 K CA 0.965 57.251 56.287 -0.002 0.000 1.070 40 K CB -0.063 32.434 32.500 -0.004 0.000 0.887 40 K HN 0.611 nan 8.250 nan 0.000 0.481 41 G N 2.993 111.791 108.800 -0.004 0.000 2.241 41 G HA2 -0.276 3.684 3.960 0.001 0.000 0.244 41 G HA3 -0.276 3.684 3.960 0.001 0.000 0.244 41 G C -0.167 174.731 174.900 -0.003 0.000 0.998 41 G CA 0.195 45.291 45.100 -0.008 0.000 0.621 41 G HN 0.685 nan 8.290 nan 0.000 0.519 42 E N 0.016 120.216 120.200 -0.000 0.000 2.383 42 E HA 0.471 4.822 4.350 0.001 0.000 0.264 42 E C -0.157 176.448 176.600 0.008 0.000 1.050 42 E CA -0.037 56.364 56.400 0.002 0.000 0.896 42 E CB 1.760 31.460 29.700 0.001 0.000 0.982 42 E HN 0.165 nan 8.360 nan 0.000 0.424 43 V N 3.459 123.377 119.914 0.008 0.000 2.604 43 V HA 0.330 4.450 4.120 0.001 0.000 0.305 43 V C -0.900 175.200 176.094 0.009 0.000 1.043 43 V CA -0.845 61.465 62.300 0.016 0.000 0.888 43 V CB 1.670 33.504 31.823 0.019 0.000 0.995 43 V HN 0.406 nan 8.190 nan 0.000 0.429 44 L N 6.177 127.408 121.223 0.013 0.000 2.356 44 L HA 0.721 5.061 4.340 0.001 0.000 0.277 44 L C -0.919 175.957 176.870 0.010 0.000 0.996 44 L CA 0.020 54.862 54.840 0.004 0.000 0.822 44 L CB 1.553 43.613 42.059 0.003 0.000 1.256 44 L HN 0.570 nan 8.230 nan 0.000 0.413 45 I N 5.212 125.777 120.570 -0.009 0.000 2.382 45 I HA 0.750 4.920 4.170 0.001 0.000 0.286 45 I C -0.285 175.819 176.117 -0.022 0.000 1.002 45 I CA -0.232 61.067 61.300 -0.002 0.000 1.135 45 I CB 1.762 39.708 38.000 -0.091 0.000 1.288 45 I HN 0.730 nan 8.210 nan 0.000 0.448 46 A N 6.003 128.834 122.820 0.017 0.000 2.359 46 A HA 0.658 4.978 4.320 0.001 0.000 0.303 46 A C -0.661 176.898 177.584 -0.042 0.000 1.066 46 A CA -0.614 51.403 52.037 -0.033 0.000 0.730 46 A CB 1.065 20.024 19.000 -0.068 0.000 1.211 46 A HN 0.669 nan 8.150 nan 0.000 0.439 47 Q N 0.620 120.406 119.800 -0.023 0.000 2.312 47 Q HA 0.443 4.784 4.340 0.001 0.000 0.236 47 Q C -1.067 174.852 176.000 -0.135 0.000 0.965 47 Q CA -0.221 55.581 55.803 -0.002 0.000 0.894 47 Q CB 0.888 29.671 28.738 0.075 0.000 1.225 47 Q HN 0.652 nan 8.270 nan 0.000 0.478 48 F N 0.903 120.909 119.950 0.093 0.000 2.471 48 F HA 0.180 4.708 4.527 0.001 0.000 0.353 48 F C 1.012 176.853 175.800 0.069 0.000 1.113 48 F CA 0.128 58.172 58.000 0.073 0.000 1.262 48 F CB 0.825 39.854 39.000 0.050 0.000 1.146 48 F HN 0.478 nan 8.300 nan 0.000 0.578 49 T N -1.801 112.909 114.554 0.260 0.000 2.696 49 T HA 0.267 4.617 4.350 0.001 0.000 0.291 49 T C 0.782 175.539 174.700 0.094 0.000 1.095 49 T CA -0.755 61.439 62.100 0.156 0.000 1.026 49 T CB 1.327 70.284 68.868 0.149 0.000 1.390 49 T HN 0.626 nan 8.240 nan 0.000 0.513 50 E N -0.339 119.873 120.200 0.020 0.000 2.171 50 E HA -0.260 4.091 4.350 0.001 0.000 0.197 50 E C 1.158 177.575 176.600 -0.305 0.000 0.997 50 E CA 1.762 58.071 56.400 -0.152 0.000 0.810 50 E CB -0.168 29.386 29.700 -0.242 0.000 0.738 50 E HN 0.751 nan 8.360 nan 0.000 0.467 51 H N -1.917 117.157 119.070 0.006 0.000 2.648 51 H HA 0.226 4.782 4.556 0.001 0.000 0.265 51 H C -0.481 174.859 175.328 0.021 0.000 0.961 51 H CA 0.541 56.552 56.048 -0.062 0.000 1.185 51 H CB 1.170 30.811 29.762 -0.202 0.000 1.449 51 H HN -0.123 nan 8.280 nan 0.000 0.523 52 T N -0.004 114.691 114.554 0.236 0.000 2.906 52 T HA 0.193 4.544 4.350 0.001 0.000 0.302 52 T C 0.410 175.322 174.700 0.352 0.000 1.002 52 T CA -0.511 61.799 62.100 0.350 0.000 0.988 52 T CB 1.298 70.381 68.868 0.358 0.000 0.972 52 T HN 0.267 nan 8.240 nan 0.000 0.447 53 S N 0.891 116.770 115.700 0.298 0.000 2.559 53 S HA 0.671 5.141 4.470 0.001 0.000 0.226 53 S C 0.504 175.240 174.600 0.227 0.000 1.000 53 S CA -0.353 57.977 58.200 0.216 0.000 0.948 53 S CB 0.516 63.758 63.200 0.070 0.000 0.870 53 S HN 0.866 nan 8.310 nan 0.000 0.497 54 A N 0.773 123.807 122.820 0.357 0.000 2.594 54 A HA 0.817 5.137 4.320 0.001 0.000 0.295 54 A C -1.529 176.231 177.584 0.292 0.000 1.071 54 A CA -0.738 51.514 52.037 0.359 0.000 0.685 54 A CB 1.091 20.207 19.000 0.194 0.000 1.285 54 A HN 0.362 nan 8.150 nan 0.000 0.405 55 I N 0.938 121.644 120.570 0.226 0.000 2.569 55 I HA 0.412 4.582 4.170 0.001 0.000 0.290 55 I C -0.370 175.756 176.117 0.014 0.000 1.088 55 I CA -0.396 60.932 61.300 0.047 0.000 1.047 55 I CB 2.377 40.340 38.000 -0.062 0.000 1.237 55 I HN 0.679 nan 8.210 nan 0.000 0.421 56 K N 5.482 125.838 120.400 -0.073 0.000 2.244 56 K HA 0.735 5.056 4.320 0.001 0.000 0.260 56 K C -1.485 175.047 176.600 -0.113 0.000 0.951 56 K CA -0.555 55.679 56.287 -0.089 0.000 0.826 56 K CB 1.865 34.268 32.500 -0.162 0.000 1.108 56 K HN 0.377 nan 8.250 nan 0.000 0.433 57 V N 4.539 124.412 119.914 -0.068 0.000 2.417 57 V HA 0.485 4.606 4.120 0.001 0.000 0.291 57 V C -0.340 175.723 176.094 -0.051 0.000 1.024 57 V CA -0.847 61.415 62.300 -0.064 0.000 0.861 57 V CB 1.430 33.229 31.823 -0.040 0.000 0.985 57 V HN 0.740 nan 8.190 nan 0.000 0.436 58 R N 2.566 123.031 120.500 -0.058 0.000 2.513 58 R HA 0.697 5.038 4.340 0.001 0.000 0.301 58 R C 0.063 176.346 176.300 -0.028 0.000 0.968 58 R CA 0.376 56.452 56.100 -0.040 0.000 0.872 58 R CB 1.868 32.137 30.300 -0.051 0.000 1.177 58 R HN 1.186 nan 8.270 nan 0.000 0.444 59 G N 2.466 111.258 108.800 -0.013 0.000 2.555 59 G HA2 -0.183 3.778 3.960 0.001 0.000 0.686 59 G HA3 -0.183 3.778 3.960 0.001 0.000 0.686 59 G C -1.341 173.560 174.900 0.002 0.000 1.275 59 G CA -0.915 44.182 45.100 -0.006 0.000 0.871 59 G HN 0.520 nan 8.290 nan 0.000 0.603 60 K N 0.340 120.745 120.400 0.009 0.000 2.349 60 K HA 0.604 4.924 4.320 0.001 0.000 0.289 60 K C 0.269 176.889 176.600 0.033 0.000 1.064 60 K CA 0.449 56.749 56.287 0.022 0.000 0.947 60 K CB 0.307 32.821 32.500 0.022 0.000 1.007 60 K HN 1.492 nan 8.250 nan 0.000 0.478 61 A N 4.226 127.075 122.820 0.048 0.000 2.594 61 A HA 0.307 4.628 4.320 0.001 0.000 0.295 61 A C -2.162 175.494 177.584 0.120 0.000 1.071 61 A CA -0.719 51.360 52.037 0.071 0.000 0.685 61 A CB 0.817 19.840 19.000 0.037 0.000 1.285 61 A HN 0.704 nan 8.150 nan 0.000 0.405 62 Y N 1.522 121.822 120.300 -0.001 0.000 2.341 62 Y HA 0.697 5.247 4.550 0.001 0.000 0.340 62 Y C -0.569 175.334 175.900 0.004 0.000 0.997 62 Y CA -0.410 57.691 58.100 0.003 0.000 1.149 62 Y CB 0.820 39.283 38.460 0.005 0.000 1.171 62 Y HN 0.532 nan 8.280 nan 0.000 0.494 63 I N 5.776 126.213 120.570 -0.223 0.000 2.474 63 I HA 0.360 4.530 4.170 0.001 0.000 0.294 63 I C -0.950 175.038 176.117 -0.216 0.000 1.005 63 I CA -0.716 60.501 61.300 -0.138 0.000 1.113 63 I CB 1.986 39.932 38.000 -0.091 0.000 1.289 63 I HN 0.489 nan 8.210 nan 0.000 0.436 64 Q N 4.296 124.038 119.800 -0.097 0.000 2.333 64 Q HA 0.580 4.921 4.340 0.001 0.000 0.267 64 Q C -0.542 175.395 176.000 -0.105 0.000 1.012 64 Q CA -0.743 55.006 55.803 -0.091 0.000 0.824 64 Q CB 2.677 31.413 28.738 -0.004 0.000 1.290 64 Q HN 0.778 nan 8.270 nan 0.000 0.449 65 T N -2.070 112.401 114.554 -0.138 0.000 2.858 65 T HA 0.383 4.734 4.350 0.001 0.000 0.285 65 T C 0.713 175.257 174.700 -0.259 0.000 1.052 65 T CA -0.825 61.141 62.100 -0.224 0.000 1.009 65 T CB 1.463 70.221 68.868 -0.183 0.000 1.241 65 T HN 0.632 nan 8.240 nan 0.000 0.542 66 R N -0.517 119.752 120.500 -0.385 0.000 2.139 66 R HA -0.144 4.196 4.340 0.001 0.000 0.243 66 R C 1.526 177.673 176.300 -0.256 0.000 1.145 66 R CA 1.723 57.610 56.100 -0.355 0.000 0.976 66 R CB -0.414 29.614 30.300 -0.453 0.000 0.866 66 R HN 0.659 nan 8.270 nan 0.000 0.449 67 H N -1.331 117.701 119.070 -0.064 0.000 2.539 67 H HA 0.299 4.855 4.556 0.001 0.000 0.267 67 H C 1.027 176.325 175.328 -0.050 0.000 0.982 67 H CA 0.804 56.824 56.048 -0.047 0.000 1.146 67 H CB 0.531 30.271 29.762 -0.038 0.000 1.382 67 H HN 0.463 nan 8.280 nan 0.000 0.577 68 G N -0.106 108.699 108.800 0.009 0.000 2.352 68 G HA2 -0.158 3.803 3.960 0.001 0.000 0.324 68 G HA3 -0.158 3.803 3.960 0.001 0.000 0.324 68 G C -1.189 173.670 174.900 -0.068 0.000 1.249 68 G CA -0.422 44.667 45.100 -0.018 0.000 1.053 68 G HN 0.113 nan 8.290 nan 0.000 0.492 69 V N 0.845 120.699 119.914 -0.100 0.000 2.509 69 V HA 0.726 4.846 4.120 0.001 0.000 0.284 69 V C 0.658 176.636 176.094 -0.195 0.000 1.047 69 V CA -0.061 62.103 62.300 -0.226 0.000 0.952 69 V CB 1.249 32.903 31.823 -0.281 0.000 0.988 69 V HN 0.812 nan 8.190 nan 0.000 0.469 70 I N 2.867 123.293 120.570 -0.240 0.000 2.994 70 I HA 0.531 4.701 4.170 0.001 0.000 0.306 70 I C -0.772 175.233 176.117 -0.187 0.000 1.195 70 I CA -0.511 60.694 61.300 -0.158 0.000 1.001 70 I CB 2.716 40.669 38.000 -0.078 0.000 1.244 70 I HN 0.624 nan 8.210 nan 0.000 0.437 71 E N 3.437 123.576 120.200 -0.101 0.000 2.187 71 E HA 0.381 4.732 4.350 0.001 0.000 0.268 71 E C -1.040 175.550 176.600 -0.018 0.000 0.896 71 E CA -0.683 55.686 56.400 -0.051 0.000 0.766 71 E CB 1.931 31.636 29.700 0.007 0.000 1.142 71 E HN 0.592 nan 8.360 nan 0.000 0.408 72 S N 2.468 118.165 115.700 -0.005 0.000 2.610 72 S HA 0.377 4.848 4.470 0.001 0.000 0.273 72 S C -0.115 174.492 174.600 0.012 0.000 1.274 72 S CA -0.873 57.328 58.200 0.001 0.000 1.023 72 S CB 1.400 64.598 63.200 -0.003 0.000 0.962 72 S HN 0.419 nan 8.310 nan 0.000 0.523 73 E N 0.296 120.502 120.200 0.010 0.000 2.238 73 E HA 0.542 4.893 4.350 0.001 0.000 0.267 73 E C 0.373 176.979 176.600 0.009 0.000 0.887 73 E CA -1.038 55.370 56.400 0.013 0.000 0.769 73 E CB 1.798 31.506 29.700 0.013 0.000 1.187 73 E HN 0.777 nan 8.360 nan 0.000 0.416 74 G N 0.000 108.806 108.800 0.010 0.000 5.446 74 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 74 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 74 G CA 0.000 45.104 45.100 0.007 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925