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 1gtn_1_M DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG K 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 0.000 174.728 174.700 0.047 0.000 0.000 5 T CA 0.000 62.122 62.100 0.036 0.000 0.000 5 T CB 0.000 68.880 68.868 0.021 0.000 0.000 6 N N 1.126 119.858 118.700 0.054 0.000 2.279 6 N HA 0.361 5.101 4.740 0.000 0.000 0.226 6 N C -0.085 175.483 175.510 0.096 0.000 1.126 6 N CA -0.239 52.854 53.050 0.071 0.000 0.846 6 N CB 0.422 38.941 38.487 0.055 0.000 1.050 6 N HN 0.298 nan 8.380 nan 0.000 0.502 7 S N -0.031 115.736 115.700 0.112 0.000 2.596 7 S HA -0.015 4.455 4.470 0.000 0.000 0.260 7 S C -0.000 174.715 174.600 0.192 0.000 1.336 7 S CA -0.218 58.068 58.200 0.143 0.000 0.993 7 S CB 0.714 64.015 63.200 0.168 0.000 0.923 7 S HN 0.250 nan 8.310 nan 0.000 0.567 8 D N 0.180 120.692 120.400 0.186 0.000 2.344 8 D HA 0.493 5.133 4.640 0.000 0.000 0.244 8 D C -0.483 175.934 176.300 0.196 0.000 1.134 8 D CA -0.130 53.946 54.000 0.126 0.000 0.930 8 D CB 0.500 41.327 40.800 0.044 0.000 1.175 8 D HN 0.346 nan 8.370 nan 0.000 0.437 9 F N -0.651 119.314 119.950 0.027 0.000 2.650 9 F HA 0.619 5.146 4.527 0.000 0.000 0.320 9 F C -0.896 174.853 175.800 -0.084 0.000 1.091 9 F CA -1.273 56.683 58.000 -0.073 0.000 0.962 9 F CB 0.760 39.720 39.000 -0.068 0.000 1.363 9 F HN 0.084 nan 8.300 nan 0.000 0.482 10 V N -0.195 119.754 119.914 0.058 0.000 2.715 10 V HA 0.858 4.978 4.120 0.000 0.000 0.310 10 V C -1.198 174.986 176.094 0.149 0.000 1.054 10 V CA -1.022 61.265 62.300 -0.021 0.000 0.928 10 V CB 1.284 33.045 31.823 -0.103 0.000 1.007 10 V HN 0.840 nan 8.190 nan 0.000 0.437 11 V N 5.440 125.414 119.914 0.099 0.000 2.398 11 V HA 0.552 4.672 4.120 0.000 0.000 0.286 11 V C -0.117 175.985 176.094 0.013 0.000 1.026 11 V CA -0.254 62.107 62.300 0.101 0.000 0.868 11 V CB 1.272 33.173 31.823 0.129 0.000 0.982 11 V HN 0.805 nan 8.190 nan 0.000 0.443 12 I N 4.800 125.382 120.570 0.020 0.000 2.436 12 I HA 0.495 4.665 4.170 0.000 0.000 0.289 12 I C -0.228 175.918 176.117 0.049 0.000 1.010 12 I CA -0.631 60.675 61.300 0.011 0.000 1.098 12 I CB 1.899 39.893 38.000 -0.010 0.000 1.266 12 I HN 0.472 nan 8.210 nan 0.000 0.434 13 K N 5.319 125.776 120.400 0.096 0.000 2.293 13 K HA 0.667 4.987 4.320 0.000 0.000 0.267 13 K C -0.370 176.280 176.600 0.083 0.000 1.010 13 K CA -0.526 55.826 56.287 0.108 0.000 0.875 13 K CB 1.544 34.150 32.500 0.176 0.000 1.106 13 K HN 0.763 nan 8.250 nan 0.000 0.450 14 A N 5.132 127.979 122.820 0.046 0.000 2.492 14 A HA 0.157 4.477 4.320 0.000 0.000 0.254 14 A C 0.609 178.213 177.584 0.033 0.000 1.091 14 A CA -0.054 52.002 52.037 0.031 0.000 0.768 14 A CB -0.032 18.977 19.000 0.014 0.000 1.028 14 A HN 0.935 nan 8.150 nan 0.000 0.498 15 L N 1.423 122.666 121.223 0.033 0.000 2.616 15 L HA 0.214 4.554 4.340 0.000 0.000 0.229 15 L C 0.878 177.755 176.870 0.012 0.000 1.110 15 L CA 0.343 55.197 54.840 0.023 0.000 0.884 15 L CB -0.234 41.845 42.059 0.033 0.000 1.115 15 L HN 0.959 nan 8.230 nan 0.000 0.481 16 E N -2.123 118.083 120.200 0.011 0.000 2.433 16 E HA 0.291 4.641 4.350 0.000 0.000 0.278 16 E C -1.450 175.151 176.600 0.003 0.000 0.976 16 E CA -0.959 55.444 56.400 0.005 0.000 0.793 16 E CB 1.305 31.008 29.700 0.006 0.000 1.311 16 E HN -0.227 nan 8.360 nan 0.000 0.460 17 D N -0.080 120.320 120.400 0.000 0.000 2.360 17 D HA 0.328 4.968 4.640 0.000 0.000 0.242 17 D C 0.840 177.137 176.300 -0.005 0.000 1.184 17 D CA 1.484 55.483 54.000 -0.002 0.000 0.930 17 D CB 1.014 41.812 40.800 -0.003 0.000 1.161 17 D HN 0.851 nan 8.370 nan 0.000 0.447 18 G N -0.059 108.735 108.800 -0.009 0.000 2.176 18 G HA2 -0.231 3.729 3.960 0.000 0.000 0.252 18 G HA3 -0.231 3.729 3.960 0.000 0.000 0.252 18 G C 0.286 175.175 174.900 -0.019 0.000 1.024 18 G CA 0.127 45.218 45.100 -0.014 0.000 0.755 18 G HN 0.423 nan 8.290 nan 0.000 0.507 19 V N 0.668 120.571 119.914 -0.019 0.000 2.740 19 V HA 0.218 4.338 4.120 0.000 0.000 0.303 19 V C 0.792 176.858 176.094 -0.046 0.000 1.054 19 V CA -0.054 62.231 62.300 -0.025 0.000 1.106 19 V CB 1.256 33.069 31.823 -0.016 0.000 0.957 19 V HN 0.460 nan 8.190 nan 0.000 0.486 20 N N 2.703 121.366 118.700 -0.062 0.000 2.372 20 N HA 0.462 5.203 4.740 0.000 0.000 0.285 20 N C -1.319 174.119 175.510 -0.119 0.000 1.008 20 N CA -0.448 52.540 53.050 -0.104 0.000 0.880 20 N CB 2.314 40.728 38.487 -0.122 0.000 1.239 20 N HN 0.360 nan 8.380 nan 0.000 0.484 21 V N 4.407 124.239 119.914 -0.137 0.000 2.334 21 V HA 0.431 4.551 4.120 0.000 0.000 0.281 21 V C 0.035 175.994 176.094 -0.225 0.000 1.016 21 V CA -0.557 61.657 62.300 -0.143 0.000 0.832 21 V CB 0.785 32.552 31.823 -0.093 0.000 0.999 21 V HN 0.504 nan 8.190 nan 0.000 0.439 22 I N 3.914 124.306 120.570 -0.297 0.000 2.359 22 I HA 0.613 4.783 4.170 0.000 0.000 0.294 22 I C 0.949 176.856 176.117 -0.350 0.000 0.987 22 I CA -0.080 60.936 61.300 -0.474 0.000 1.225 22 I CB 1.617 39.116 38.000 -0.836 0.000 1.366 22 I HN 0.639 nan 8.210 nan 0.000 0.466 23 G N 6.384 114.952 108.800 -0.386 0.000 2.338 23 G HA2 0.602 4.562 3.960 0.000 0.000 0.298 23 G HA3 0.602 4.562 3.960 0.000 0.000 0.298 23 G C -0.894 173.862 174.900 -0.240 0.000 1.140 23 G CA -0.368 44.542 45.100 -0.317 0.000 0.860 23 G HN 0.249 nan 8.290 nan 0.000 0.470 24 L N 2.100 123.348 121.223 0.042 0.000 2.295 24 L HA 0.377 4.717 4.340 0.000 0.000 0.285 24 L C 1.229 178.280 176.870 0.302 0.000 1.035 24 L CA -0.733 54.223 54.840 0.193 0.000 0.806 24 L CB 1.458 43.638 42.059 0.201 0.000 1.214 24 L HN 0.697 nan 8.230 nan 0.000 0.426 25 T N 0.839 115.600 114.554 0.346 0.000 2.866 25 T HA 0.088 4.438 4.350 0.000 0.000 0.293 25 T C 0.535 175.359 174.700 0.206 0.000 1.005 25 T CA -0.449 61.845 62.100 0.323 0.000 1.162 25 T CB 0.114 69.127 68.868 0.241 0.000 0.968 25 T HN 0.566 nan 8.240 nan 0.000 0.530 26 R N 2.061 122.663 120.500 0.169 0.000 2.679 26 R HA 0.456 4.796 4.340 0.000 0.000 0.268 26 R C 0.965 177.302 176.300 0.061 0.000 1.044 26 R CA 1.247 57.403 56.100 0.094 0.000 1.105 26 R CB -0.477 29.852 30.300 0.047 0.000 0.989 26 R HN 1.216 nan 8.270 nan 0.000 0.447 27 G N 1.131 109.956 108.800 0.043 0.000 2.318 27 G HA2 -0.041 3.919 3.960 0.000 0.000 0.367 27 G HA3 -0.041 3.919 3.960 0.000 0.000 0.367 27 G C 0.067 174.985 174.900 0.029 0.000 1.260 27 G CA -0.117 44.999 45.100 0.027 0.000 1.055 27 G HN 0.721 nan 8.290 nan 0.000 0.484 28 A N -0.863 121.971 122.820 0.023 0.000 2.067 28 A HA 0.322 4.642 4.320 0.000 0.000 0.219 28 A C 1.001 178.601 177.584 0.027 0.000 1.158 28 A CA 2.381 54.430 52.037 0.020 0.000 0.661 28 A CB -0.251 18.757 19.000 0.015 0.000 0.801 28 A HN 0.718 nan 8.150 nan 0.000 0.452 29 D N -0.515 119.907 120.400 0.037 0.000 2.168 29 D HA 0.426 5.066 4.640 0.000 0.000 0.246 29 D C -0.851 175.486 176.300 0.062 0.000 1.050 29 D CA 0.128 54.154 54.000 0.043 0.000 0.857 29 D CB 1.202 42.029 40.800 0.045 0.000 1.169 29 D HN -0.040 nan 8.370 nan 0.000 0.453 30 T N 4.206 118.795 114.554 0.057 0.000 3.336 30 T HA 0.293 4.643 4.350 0.000 0.000 0.384 30 T C 0.416 175.162 174.700 0.077 0.000 1.704 30 T CA -0.718 61.431 62.100 0.082 0.000 1.334 30 T CB 0.085 68.994 68.868 0.069 0.000 1.131 30 T HN 0.325 nan 8.240 nan 0.000 0.684 31 R N 0.291 120.855 120.500 0.106 0.000 2.944 31 R HA 0.698 5.038 4.340 0.000 0.000 0.233 31 R C -0.919 175.551 176.300 0.284 0.000 1.346 31 R CA -0.882 55.272 56.100 0.090 0.000 1.082 31 R CB 0.672 31.006 30.300 0.056 0.000 1.434 31 R HN 0.032 nan 8.270 nan 0.000 0.510 32 F N 1.607 121.583 119.950 0.043 0.000 2.427 32 F HA 0.181 4.708 4.527 0.000 0.000 0.352 32 F C 1.239 177.077 175.800 0.062 0.000 1.100 32 F CA -0.833 57.171 58.000 0.007 0.000 1.191 32 F CB 0.913 39.898 39.000 -0.025 0.000 1.128 32 F HN 0.819 nan 8.300 nan 0.000 0.533 33 H N -0.186 119.019 119.070 0.225 0.000 2.788 33 H HA 0.227 4.784 4.556 0.000 0.000 0.262 33 H C -0.371 175.060 175.328 0.172 0.000 0.968 33 H CA 0.377 56.527 56.048 0.170 0.000 1.218 33 H CB 0.255 30.103 29.762 0.143 0.000 1.443 33 H HN 0.566 nan 8.280 nan 0.000 0.478 34 H N -0.399 118.440 119.070 -0.385 0.000 3.046 34 H HA 0.570 5.126 4.556 0.000 0.000 0.361 34 H C -1.661 173.500 175.328 -0.280 0.000 1.235 34 H CA -0.605 55.322 56.048 -0.202 0.000 1.146 34 H CB 2.187 31.902 29.762 -0.078 0.000 1.859 34 H HN 0.181 nan 8.280 nan 0.000 0.548 35 S N 2.824 117.908 115.700 -1.026 0.000 2.707 35 S HA 0.320 4.790 4.470 0.000 0.000 0.303 35 S C -1.356 172.793 174.600 -0.752 0.000 1.132 35 S CA -0.695 57.090 58.200 -0.692 0.000 1.046 35 S CB 0.968 63.904 63.200 -0.439 0.000 1.004 35 S HN 0.644 nan 8.310 nan 0.000 0.483 36 E N 3.804 123.778 120.200 -0.377 0.000 2.109 36 E HA 0.364 4.714 4.350 0.000 0.000 0.278 36 E C -0.771 175.770 176.600 -0.099 0.000 0.954 36 E CA -0.626 55.696 56.400 -0.130 0.000 0.779 36 E CB 0.555 30.298 29.700 0.073 0.000 1.093 36 E HN 0.384 nan 8.360 nan 0.000 0.401 37 K N 5.088 125.443 120.400 -0.075 0.000 2.248 37 K HA 0.348 4.668 4.320 0.000 0.000 0.281 37 K C -0.351 176.232 176.600 -0.028 0.000 1.054 37 K CA -0.379 55.875 56.287 -0.055 0.000 0.903 37 K CB 0.748 33.220 32.500 -0.048 0.000 1.077 37 K HN 0.545 nan 8.250 nan 0.000 0.474 38 L N 2.801 124.009 121.223 -0.025 0.000 2.329 38 L HA 0.337 4.677 4.340 0.000 0.000 0.279 38 L C 0.046 176.910 176.870 -0.009 0.000 1.014 38 L CA -0.908 53.924 54.840 -0.013 0.000 0.814 38 L CB 1.579 43.632 42.059 -0.010 0.000 1.257 38 L HN 0.457 nan 8.230 nan 0.000 0.424 39 D N 1.847 122.244 120.400 -0.005 0.000 2.340 39 D HA 0.136 4.776 4.640 0.000 0.000 0.251 39 D C -0.080 176.220 176.300 0.000 0.000 1.080 39 D CA -0.555 53.443 54.000 -0.003 0.000 0.971 39 D CB 1.408 42.206 40.800 -0.003 0.000 1.137 39 D HN 0.285 nan 8.370 nan 0.000 0.475 40 K N 0.128 120.529 120.400 0.001 0.000 2.473 40 K HA 0.089 4.409 4.320 0.000 0.000 0.277 40 K C 0.919 177.521 176.600 0.003 0.000 1.052 40 K CA 0.958 57.246 56.287 0.003 0.000 1.114 40 K CB -0.163 32.337 32.500 0.001 0.000 0.869 40 K HN 0.674 nan 8.250 nan 0.000 0.481 41 G N 3.070 111.875 108.800 0.007 0.000 2.217 41 G HA2 -0.268 3.692 3.960 0.000 0.000 0.246 41 G HA3 -0.268 3.692 3.960 0.000 0.000 0.246 41 G C -0.188 174.718 174.900 0.010 0.000 0.990 41 G CA 0.152 45.257 45.100 0.007 0.000 0.627 41 G HN 0.690 nan 8.290 nan 0.000 0.522 42 E N 0.038 120.243 120.200 0.009 0.000 2.398 42 E HA 0.437 4.787 4.350 0.000 0.000 0.263 42 E C -0.081 176.528 176.600 0.016 0.000 1.046 42 E CA -0.018 56.387 56.400 0.008 0.000 0.908 42 E CB 1.674 31.377 29.700 0.003 0.000 0.963 42 E HN 0.162 nan 8.360 nan 0.000 0.431 43 V N 3.846 123.769 119.914 0.014 0.000 2.448 43 V HA 0.272 4.392 4.120 0.000 0.000 0.295 43 V C -0.687 175.411 176.094 0.006 0.000 1.025 43 V CA -0.823 61.490 62.300 0.021 0.000 0.859 43 V CB 1.433 33.272 31.823 0.027 0.000 0.988 43 V HN 0.420 nan 8.190 nan 0.000 0.431 44 L N 6.742 127.968 121.223 0.005 0.000 2.322 44 L HA 0.692 5.032 4.340 0.000 0.000 0.281 44 L C -0.677 176.188 176.870 -0.009 0.000 1.014 44 L CA 0.092 54.927 54.840 -0.009 0.000 0.815 44 L CB 1.334 43.387 42.059 -0.011 0.000 1.247 44 L HN 0.561 nan 8.230 nan 0.000 0.421 45 I N 5.320 125.870 120.570 -0.034 0.000 2.362 45 I HA 0.757 4.927 4.170 0.000 0.000 0.289 45 I C -0.272 175.807 176.117 -0.063 0.000 0.994 45 I CA -0.477 60.796 61.300 -0.044 0.000 1.158 45 I CB 1.633 39.545 38.000 -0.148 0.000 1.315 45 I HN 0.774 nan 8.210 nan 0.000 0.451 46 A N 6.040 128.858 122.820 -0.004 0.000 2.455 46 A HA 0.647 4.967 4.320 0.000 0.000 0.300 46 A C -0.930 176.639 177.584 -0.025 0.000 1.040 46 A CA -0.655 51.357 52.037 -0.042 0.000 0.697 46 A CB 1.499 20.451 19.000 -0.080 0.000 1.265 46 A HN 0.689 nan 8.150 nan 0.000 0.407 47 Q N 0.658 120.440 119.800 -0.029 0.000 2.227 47 Q HA 0.525 4.865 4.340 0.000 0.000 0.245 47 Q C -1.204 174.714 176.000 -0.137 0.000 0.926 47 Q CA -0.399 55.404 55.803 0.001 0.000 0.895 47 Q CB 1.301 30.087 28.738 0.081 0.000 1.230 47 Q HN 0.637 nan 8.270 nan 0.000 0.450 48 F N 1.067 121.068 119.950 0.086 0.000 2.471 48 F HA 0.190 4.717 4.527 0.000 0.000 0.353 48 F C 1.104 176.945 175.800 0.068 0.000 1.113 48 F CA 0.204 58.246 58.000 0.071 0.000 1.262 48 F CB 0.862 39.890 39.000 0.046 0.000 1.146 48 F HN 0.519 nan 8.300 nan 0.000 0.578 49 T N -1.865 112.840 114.554 0.252 0.000 2.696 49 T HA 0.253 4.603 4.350 0.000 0.000 0.291 49 T C 0.768 175.528 174.700 0.099 0.000 1.095 49 T CA -0.637 61.554 62.100 0.152 0.000 1.026 49 T CB 1.294 70.242 68.868 0.134 0.000 1.390 49 T HN 0.657 nan 8.240 nan 0.000 0.513 50 E N -0.274 119.942 120.200 0.027 0.000 2.160 50 E HA -0.233 4.117 4.350 0.000 0.000 0.195 50 E C 1.228 177.683 176.600 -0.241 0.000 0.991 50 E CA 1.579 57.907 56.400 -0.119 0.000 0.810 50 E CB -0.222 29.356 29.700 -0.203 0.000 0.742 50 E HN 0.772 nan 8.360 nan 0.000 0.466 51 H N -1.375 117.683 119.070 -0.020 0.000 2.592 51 H HA 0.226 4.782 4.556 0.000 0.000 0.265 51 H C -0.412 174.922 175.328 0.010 0.000 0.955 51 H CA 0.750 56.739 56.048 -0.099 0.000 1.175 51 H CB 1.069 30.634 29.762 -0.329 0.000 1.433 51 H HN -0.101 nan 8.280 nan 0.000 0.537 52 T N 0.011 114.706 114.554 0.236 0.000 2.930 52 T HA 0.168 4.519 4.350 0.000 0.000 0.313 52 T C 0.348 175.263 174.700 0.360 0.000 1.019 52 T CA -0.529 61.782 62.100 0.352 0.000 1.004 52 T CB 1.139 70.239 68.868 0.386 0.000 0.987 52 T HN 0.263 nan 8.240 nan 0.000 0.456 53 S N 0.948 116.836 115.700 0.313 0.000 2.578 53 S HA 0.668 5.138 4.470 0.000 0.000 0.231 53 S C 0.441 175.223 174.600 0.304 0.000 0.994 53 S CA -0.419 57.942 58.200 0.270 0.000 0.956 53 S CB 0.435 63.697 63.200 0.104 0.000 0.870 53 S HN 0.859 nan 8.310 nan 0.000 0.494 54 A N 0.865 123.940 122.820 0.424 0.000 2.540 54 A HA 0.729 5.049 4.320 0.000 0.000 0.297 54 A C -1.373 176.370 177.584 0.266 0.000 1.056 54 A CA -0.730 51.539 52.037 0.388 0.000 0.700 54 A CB 0.897 20.023 19.000 0.210 0.000 1.280 54 A HN 0.368 nan 8.150 nan 0.000 0.398 55 I N 1.592 122.287 120.570 0.207 0.000 2.406 55 I HA 0.439 4.609 4.170 0.000 0.000 0.290 55 I C -0.002 176.123 176.117 0.014 0.000 0.999 55 I CA -0.444 60.866 61.300 0.016 0.000 1.124 55 I CB 2.045 39.981 38.000 -0.107 0.000 1.289 55 I HN 0.689 nan 8.210 nan 0.000 0.441 56 K N 5.729 126.102 120.400 -0.046 0.000 2.182 56 K HA 0.714 5.034 4.320 0.000 0.000 0.262 56 K C -1.467 175.086 176.600 -0.078 0.000 0.957 56 K CA -0.511 55.753 56.287 -0.039 0.000 0.842 56 K CB 1.581 34.063 32.500 -0.031 0.000 1.099 56 K HN 0.410 nan 8.250 nan 0.000 0.438 57 V N 4.939 124.827 119.914 -0.043 0.000 2.444 57 V HA 0.462 4.582 4.120 0.000 0.000 0.294 57 V C -0.407 175.668 176.094 -0.031 0.000 1.022 57 V CA -0.819 61.453 62.300 -0.048 0.000 0.850 57 V CB 1.347 33.149 31.823 -0.035 0.000 0.992 57 V HN 0.773 nan 8.190 nan 0.000 0.426 58 R N 2.799 123.273 120.500 -0.042 0.000 2.445 58 R HA 0.754 5.094 4.340 0.000 0.000 0.308 58 R C 0.407 176.696 176.300 -0.019 0.000 0.961 58 R CA 0.211 56.297 56.100 -0.024 0.000 0.862 58 R CB 1.970 32.253 30.300 -0.029 0.000 1.144 58 R HN 1.133 nan 8.270 nan 0.000 0.447 59 G N 2.004 110.801 108.800 -0.005 0.000 2.710 59 G HA2 -0.231 3.729 3.960 0.000 0.000 0.668 59 G HA3 -0.231 3.729 3.960 0.000 0.000 0.668 59 G C -1.131 173.773 174.900 0.007 0.000 1.320 59 G CA -0.841 44.259 45.100 -0.001 0.000 0.860 59 G HN 0.511 nan 8.290 nan 0.000 0.538 60 K N 0.338 120.745 120.400 0.012 0.000 2.284 60 K HA 0.645 4.965 4.320 0.000 0.000 0.287 60 K C 0.302 176.922 176.600 0.033 0.000 1.081 60 K CA 0.429 56.729 56.287 0.022 0.000 0.910 60 K CB 0.198 32.710 32.500 0.020 0.000 1.088 60 K HN 1.449 nan 8.250 nan 0.000 0.478 61 A N 3.823 126.671 122.820 0.046 0.000 2.587 61 A HA 0.337 4.657 4.320 0.000 0.000 0.293 61 A C -2.140 175.517 177.584 0.122 0.000 1.087 61 A CA -0.721 51.358 52.037 0.071 0.000 0.692 61 A CB 0.790 19.813 19.000 0.038 0.000 1.291 61 A HN 0.690 nan 8.150 nan 0.000 0.407 62 Y N 1.567 121.868 120.300 0.002 0.000 2.367 62 Y HA 0.666 5.216 4.550 0.000 0.000 0.342 62 Y C -0.740 175.164 175.900 0.007 0.000 0.979 62 Y CA -0.668 57.435 58.100 0.005 0.000 1.161 62 Y CB 0.546 39.010 38.460 0.006 0.000 1.155 62 Y HN 0.484 nan 8.280 nan 0.000 0.503 63 I N 6.350 126.694 120.570 -0.377 0.000 2.354 63 I HA 0.305 4.475 4.170 0.000 0.000 0.292 63 I C -0.681 175.162 176.117 -0.457 0.000 0.989 63 I CA -0.508 60.607 61.300 -0.308 0.000 1.188 63 I CB 1.492 39.399 38.000 -0.155 0.000 1.342 63 I HN 0.482 nan 8.210 nan 0.000 0.457 64 Q N 5.292 124.904 119.800 -0.314 0.000 2.333 64 Q HA 0.468 4.809 4.340 0.000 0.000 0.265 64 Q C -0.315 175.586 176.000 -0.165 0.000 0.989 64 Q CA -0.612 55.048 55.803 -0.239 0.000 0.842 64 Q CB 2.395 31.051 28.738 -0.137 0.000 1.262 64 Q HN 0.778 nan 8.270 nan 0.000 0.451 65 T N -1.908 112.545 114.554 -0.167 0.000 2.807 65 T HA 0.337 4.687 4.350 0.000 0.000 0.277 65 T C 0.859 175.415 174.700 -0.240 0.000 1.006 65 T CA -0.813 61.156 62.100 -0.219 0.000 1.006 65 T CB 1.483 70.234 68.868 -0.195 0.000 1.274 65 T HN 0.655 nan 8.240 nan 0.000 0.569 66 R N -0.467 119.820 120.500 -0.354 0.000 2.170 66 R HA -0.143 4.197 4.340 0.000 0.000 0.242 66 R C 1.199 177.394 176.300 -0.175 0.000 1.145 66 R CA 1.580 57.491 56.100 -0.315 0.000 0.984 66 R CB -0.437 29.611 30.300 -0.419 0.000 0.869 66 R HN 0.686 nan 8.270 nan 0.000 0.455 67 H N -1.151 117.881 119.070 -0.062 0.000 2.526 67 H HA 0.331 4.887 4.556 0.000 0.000 0.274 67 H C 0.897 176.201 175.328 -0.039 0.000 0.999 67 H CA 0.754 56.776 56.048 -0.043 0.000 1.157 67 H CB 0.732 30.473 29.762 -0.035 0.000 1.407 67 H HN 0.497 nan 8.280 nan 0.000 0.568 68 G N -0.038 108.783 108.800 0.035 0.000 2.298 68 G HA2 0.014 3.974 3.960 0.000 0.000 0.309 68 G HA3 0.014 3.974 3.960 0.000 0.000 0.309 68 G C -0.946 173.928 174.900 -0.044 0.000 1.279 68 G CA -0.413 44.691 45.100 0.007 0.000 1.042 68 G HN 0.402 nan 8.290 nan 0.000 0.480 69 V N -1.604 118.283 119.914 -0.045 0.000 2.919 69 V HA 0.969 5.089 4.120 0.000 0.000 0.316 69 V C 0.064 176.103 176.094 -0.092 0.000 1.077 69 V CA -0.650 61.573 62.300 -0.128 0.000 0.977 69 V CB 1.691 33.457 31.823 -0.096 0.000 1.039 69 V HN 1.831 nan 8.190 nan 0.000 0.441 70 I N 0.531 121.003 120.570 -0.164 0.000 2.882 70 I HA 0.507 4.677 4.170 0.000 0.000 0.298 70 I C -1.150 174.932 176.117 -0.058 0.000 1.462 70 I CA -0.275 60.986 61.300 -0.064 0.000 1.000 70 I CB 2.412 40.386 38.000 -0.042 0.000 1.340 70 I HN 0.896 nan 8.210 nan 0.000 0.462 71 E N 3.709 123.926 120.200 0.028 0.000 2.183 71 E HA 0.432 4.782 4.350 0.000 0.000 0.271 71 E C -0.935 175.686 176.600 0.035 0.000 0.919 71 E CA -0.687 55.752 56.400 0.065 0.000 0.781 71 E CB 2.018 31.784 29.700 0.110 0.000 1.140 71 E HN 0.581 nan 8.360 nan 0.000 0.402 72 S N 2.462 118.180 115.700 0.029 0.000 2.610 72 S HA 0.364 4.834 4.470 0.000 0.000 0.273 72 S C -0.121 174.495 174.600 0.027 0.000 1.274 72 S CA -0.797 57.415 58.200 0.020 0.000 1.023 72 S CB 1.440 64.645 63.200 0.010 0.000 0.962 72 S HN 0.416 nan 8.310 nan 0.000 0.523 73 E N 0.409 120.621 120.200 0.021 0.000 2.266 73 E HA 0.547 4.897 4.350 0.000 0.000 0.268 73 E C 0.170 176.779 176.600 0.015 0.000 0.879 73 E CA -1.068 55.344 56.400 0.020 0.000 0.762 73 E CB 2.034 31.746 29.700 0.020 0.000 1.199 73 E HN 0.780 nan 8.360 nan 0.000 0.422 74 G N 1.684 110.492 108.800 0.014 0.000 2.543 74 G HA2 0.339 4.299 3.960 0.000 0.000 0.290 74 G HA3 0.339 4.299 3.960 0.000 0.000 0.290 74 G C -0.310 174.596 174.900 0.011 0.000 1.310 74 G CA -0.408 44.699 45.100 0.011 0.000 1.025 74 G HN 0.190 nan 8.290 nan 0.000 0.502 75 K N 0.000 120.406 120.400 0.009 0.000 0.000 75 K HA 0.000 4.320 4.320 0.000 0.000 0.000 75 K CA 0.000 56.293 56.287 0.010 0.000 0.000 75 K CB 0.000 32.506 32.500 0.010 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000