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_I 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 0.000 174.734 174.700 0.056 0.000 0.000 5 T CA 0.000 62.130 62.100 0.049 0.000 0.000 5 T CB 0.000 68.888 68.868 0.034 0.000 0.000 6 N N 2.001 120.736 118.700 0.059 0.000 2.314 6 N HA 0.262 5.003 4.740 0.001 0.000 0.200 6 N C 0.125 175.691 175.510 0.094 0.000 1.135 6 N CA 0.112 53.203 53.050 0.069 0.000 0.835 6 N CB 0.324 38.841 38.487 0.051 0.000 0.989 6 N HN 0.371 nan 8.380 nan 0.000 0.478 7 S N 0.646 116.413 115.700 0.112 0.000 2.572 7 S HA -0.008 4.463 4.470 0.001 0.000 0.267 7 S C 0.356 175.071 174.600 0.192 0.000 1.361 7 S CA -0.127 58.161 58.200 0.147 0.000 1.009 7 S CB 0.949 64.260 63.200 0.184 0.000 0.888 7 S HN 0.203 nan 8.310 nan 0.000 0.553 8 D N 0.659 121.172 120.400 0.189 0.000 2.378 8 D HA 0.330 4.970 4.640 0.001 0.000 0.238 8 D C -0.266 176.168 176.300 0.223 0.000 1.180 8 D CA 0.626 54.713 54.000 0.144 0.000 0.895 8 D CB 0.411 41.290 40.800 0.132 0.000 1.192 8 D HN 0.390 nan 8.370 nan 0.000 0.438 9 F N -1.446 118.523 119.950 0.031 0.000 2.650 9 F HA 0.669 5.197 4.527 0.001 0.000 0.320 9 F C -1.272 174.473 175.800 -0.091 0.000 1.091 9 F CA -1.042 56.915 58.000 -0.072 0.000 0.962 9 F CB 0.859 39.826 39.000 -0.056 0.000 1.363 9 F HN 0.015 nan 8.300 nan 0.000 0.482 10 V N 1.825 121.800 119.914 0.102 0.000 2.735 10 V HA 0.617 4.738 4.120 0.001 0.000 0.310 10 V C -0.882 175.305 176.094 0.156 0.000 1.061 10 V CA -0.919 61.386 62.300 0.007 0.000 0.913 10 V CB 1.884 33.639 31.823 -0.113 0.000 1.005 10 V HN 0.775 nan 8.190 nan 0.000 0.428 11 V N 5.592 125.580 119.914 0.124 0.000 2.398 11 V HA 0.557 4.677 4.120 0.001 0.000 0.286 11 V C -0.568 175.567 176.094 0.067 0.000 1.026 11 V CA -0.326 62.050 62.300 0.127 0.000 0.868 11 V CB 1.462 33.383 31.823 0.164 0.000 0.982 11 V HN 0.685 nan 8.190 nan 0.000 0.443 12 I N 4.909 125.511 120.570 0.053 0.000 2.436 12 I HA 0.488 4.659 4.170 0.001 0.000 0.289 12 I C -0.228 175.925 176.117 0.060 0.000 1.010 12 I CA -0.330 60.998 61.300 0.045 0.000 1.098 12 I CB 1.780 39.787 38.000 0.011 0.000 1.266 12 I HN 0.470 nan 8.210 nan 0.000 0.434 13 K N 5.463 125.921 120.400 0.096 0.000 2.394 13 K HA 0.786 5.107 4.320 0.001 0.000 0.260 13 K C -0.548 176.094 176.600 0.070 0.000 0.967 13 K CA -0.604 55.732 56.287 0.082 0.000 0.855 13 K CB 1.360 33.921 32.500 0.101 0.000 1.101 13 K HN 0.763 nan 8.250 nan 0.000 0.433 14 A N 5.211 128.053 122.820 0.036 0.000 2.492 14 A HA 0.171 4.492 4.320 0.001 0.000 0.254 14 A C 0.571 178.170 177.584 0.024 0.000 1.091 14 A CA -0.127 51.925 52.037 0.025 0.000 0.768 14 A CB -0.076 18.930 19.000 0.009 0.000 1.028 14 A HN 0.932 nan 8.150 nan 0.000 0.498 15 L N 1.647 122.888 121.223 0.030 0.000 2.640 15 L HA 0.227 4.568 4.340 0.001 0.000 0.230 15 L C 0.822 177.699 176.870 0.011 0.000 1.123 15 L CA 0.240 55.093 54.840 0.021 0.000 0.900 15 L CB -0.460 41.621 42.059 0.037 0.000 1.146 15 L HN 0.958 nan 8.230 nan 0.000 0.484 16 E N -2.028 118.178 120.200 0.009 0.000 2.445 16 E HA 0.271 4.622 4.350 0.001 0.000 0.279 16 E C -1.521 175.079 176.600 0.000 0.000 1.018 16 E CA -0.971 55.431 56.400 0.004 0.000 0.816 16 E CB 1.159 30.861 29.700 0.005 0.000 1.356 16 E HN -0.218 nan 8.360 nan 0.000 0.462 17 D N -0.134 120.265 120.400 -0.002 0.000 2.362 17 D HA 0.338 4.978 4.640 0.001 0.000 0.242 17 D C 0.963 177.258 176.300 -0.008 0.000 1.132 17 D CA 1.672 55.669 54.000 -0.005 0.000 0.907 17 D CB 1.094 41.891 40.800 -0.005 0.000 1.195 17 D HN 0.856 nan 8.370 nan 0.000 0.429 18 G N 0.357 109.150 108.800 -0.012 0.000 2.143 18 G HA2 -0.251 3.710 3.960 0.001 0.000 0.249 18 G HA3 -0.251 3.710 3.960 0.001 0.000 0.249 18 G C 0.354 175.240 174.900 -0.023 0.000 0.981 18 G CA 0.068 45.157 45.100 -0.017 0.000 0.665 18 G HN 0.488 nan 8.290 nan 0.000 0.528 19 V N 1.472 121.374 119.914 -0.020 0.000 2.673 19 V HA 0.210 4.330 4.120 0.001 0.000 0.303 19 V C 0.431 176.498 176.094 -0.045 0.000 1.046 19 V CA -0.013 62.271 62.300 -0.026 0.000 1.126 19 V CB 1.012 32.826 31.823 -0.014 0.000 0.934 19 V HN 0.430 nan 8.190 nan 0.000 0.487 20 N N 3.558 122.220 118.700 -0.063 0.000 2.372 20 N HA 0.417 5.158 4.740 0.001 0.000 0.285 20 N C -0.991 174.449 175.510 -0.117 0.000 1.008 20 N CA -0.379 52.611 53.050 -0.100 0.000 0.880 20 N CB 2.202 40.615 38.487 -0.124 0.000 1.239 20 N HN 0.354 nan 8.380 nan 0.000 0.484 21 V N 3.948 123.791 119.914 -0.119 0.000 2.347 21 V HA 0.463 4.583 4.120 0.001 0.000 0.280 21 V C 0.282 176.269 176.094 -0.178 0.000 1.021 21 V CA -0.573 61.655 62.300 -0.121 0.000 0.847 21 V CB 0.766 32.546 31.823 -0.071 0.000 0.990 21 V HN 0.491 nan 8.190 nan 0.000 0.444 22 I N 4.025 124.444 120.570 -0.251 0.000 2.378 22 I HA 0.584 4.755 4.170 0.001 0.000 0.291 22 I C 0.833 176.759 176.117 -0.319 0.000 0.992 22 I CA -0.353 60.712 61.300 -0.392 0.000 1.154 22 I CB 1.846 39.421 38.000 -0.708 0.000 1.315 22 I HN 0.671 nan 8.210 nan 0.000 0.448 23 G N 6.605 115.200 108.800 -0.341 0.000 2.325 23 G HA2 0.612 4.572 3.960 0.001 0.000 0.298 23 G HA3 0.612 4.572 3.960 0.001 0.000 0.298 23 G C -0.866 173.887 174.900 -0.246 0.000 1.134 23 G CA -0.361 44.563 45.100 -0.294 0.000 0.876 23 G HN 0.308 nan 8.290 nan 0.000 0.452 24 L N 1.871 123.156 121.223 0.102 0.000 2.309 24 L HA 0.380 4.720 4.340 0.001 0.000 0.282 24 L C 1.206 178.307 176.870 0.385 0.000 1.036 24 L CA -0.469 54.538 54.840 0.277 0.000 0.806 24 L CB 1.796 44.011 42.059 0.261 0.000 1.220 24 L HN 0.669 nan 8.230 nan 0.000 0.429 25 T N 0.330 115.124 114.554 0.401 0.000 2.902 25 T HA 0.142 4.492 4.350 0.001 0.000 0.301 25 T C 0.334 175.142 174.700 0.179 0.000 1.012 25 T CA -0.583 61.698 62.100 0.302 0.000 1.151 25 T CB 0.230 69.228 68.868 0.217 0.000 0.946 25 T HN 0.572 nan 8.240 nan 0.000 0.542 26 R N 1.955 122.530 120.500 0.126 0.000 2.537 26 R HA 0.497 4.837 4.340 0.001 0.000 0.280 26 R C 0.717 177.037 176.300 0.033 0.000 1.058 26 R CA 0.884 57.021 56.100 0.061 0.000 1.057 26 R CB -0.404 29.904 30.300 0.013 0.000 0.973 26 R HN 1.158 nan 8.270 nan 0.000 0.438 27 G N 1.371 110.186 108.800 0.026 0.000 2.315 27 G HA2 0.056 4.016 3.960 0.001 0.000 0.296 27 G HA3 0.056 4.016 3.960 0.001 0.000 0.296 27 G C 0.058 174.969 174.900 0.019 0.000 1.289 27 G CA -0.203 44.905 45.100 0.013 0.000 0.996 27 G HN 0.676 nan 8.290 nan 0.000 0.487 28 A N -0.900 121.928 122.820 0.014 0.000 1.940 28 A HA 0.180 4.500 4.320 0.001 0.000 0.219 28 A C 0.878 178.474 177.584 0.019 0.000 1.176 28 A CA 2.333 54.378 52.037 0.013 0.000 0.631 28 A CB -0.394 18.611 19.000 0.009 0.000 0.814 28 A HN 0.599 nan 8.150 nan 0.000 0.446 29 D N -0.115 120.301 120.400 0.027 0.000 2.168 29 D HA 0.442 5.083 4.640 0.001 0.000 0.246 29 D C -0.846 175.484 176.300 0.050 0.000 1.050 29 D CA 0.261 54.279 54.000 0.031 0.000 0.857 29 D CB 1.380 42.198 40.800 0.029 0.000 1.169 29 D HN 0.004 nan 8.370 nan 0.000 0.453 30 T N 2.705 117.286 114.554 0.044 0.000 2.809 30 T HA 0.553 4.904 4.350 0.001 0.000 0.296 30 T C 0.174 174.901 174.700 0.045 0.000 1.015 30 T CA -0.874 61.267 62.100 0.068 0.000 0.954 30 T CB 0.958 69.863 68.868 0.062 0.000 0.950 30 T HN 0.376 nan 8.240 nan 0.000 0.450 31 R N 1.072 121.628 120.500 0.094 0.000 2.781 31 R HA 0.698 5.039 4.340 0.001 0.000 0.269 31 R C -1.453 174.998 176.300 0.251 0.000 1.025 31 R CA -1.113 55.012 56.100 0.041 0.000 0.914 31 R CB 0.830 31.144 30.300 0.023 0.000 1.236 31 R HN 0.170 nan 8.270 nan 0.000 0.465 32 F N 2.130 122.108 119.950 0.047 0.000 2.456 32 F HA 0.215 4.743 4.527 0.001 0.000 0.358 32 F C 1.347 177.177 175.800 0.050 0.000 1.095 32 F CA -0.780 57.221 58.000 0.002 0.000 1.216 32 F CB 0.729 39.712 39.000 -0.028 0.000 1.125 32 F HN 0.816 nan 8.300 nan 0.000 0.549 33 H N -0.947 118.277 119.070 0.256 0.000 2.885 33 H HA 0.273 4.829 4.556 0.001 0.000 0.260 33 H C -0.363 175.089 175.328 0.207 0.000 0.985 33 H CA 0.118 56.279 56.048 0.188 0.000 1.210 33 H CB 0.301 30.155 29.762 0.154 0.000 1.466 33 H HN 0.568 nan 8.280 nan 0.000 0.493 34 H N 0.181 119.093 119.070 -0.263 0.000 3.112 34 H HA 0.540 5.097 4.556 0.001 0.000 0.347 34 H C -1.637 173.571 175.328 -0.200 0.000 1.188 34 H CA -0.658 55.306 56.048 -0.139 0.000 1.240 34 H CB 1.749 31.476 29.762 -0.058 0.000 1.920 34 H HN 0.265 nan 8.280 nan 0.000 0.535 35 S N 3.142 118.419 115.700 -0.705 0.000 2.502 35 S HA 0.391 4.862 4.470 0.001 0.000 0.304 35 S C -0.637 173.572 174.600 -0.652 0.000 1.097 35 S CA -1.030 56.848 58.200 -0.537 0.000 1.045 35 S CB 1.975 64.976 63.200 -0.332 0.000 1.019 35 S HN 0.609 nan 8.310 nan 0.000 0.481 36 E N 2.157 122.179 120.200 -0.297 0.000 2.109 36 E HA 0.245 4.596 4.350 0.001 0.000 0.278 36 E C -0.619 175.928 176.600 -0.089 0.000 0.954 36 E CA -0.437 55.904 56.400 -0.099 0.000 0.779 36 E CB 0.774 30.525 29.700 0.086 0.000 1.093 36 E HN 0.554 nan 8.360 nan 0.000 0.401 37 K N 5.484 125.839 120.400 -0.075 0.000 2.297 37 K HA 0.246 4.567 4.320 0.001 0.000 0.286 37 K C -0.836 175.748 176.600 -0.027 0.000 1.053 37 K CA -0.329 55.926 56.287 -0.054 0.000 0.940 37 K CB 0.388 32.859 32.500 -0.048 0.000 1.019 37 K HN 0.580 nan 8.250 nan 0.000 0.475 38 L N 4.116 125.324 121.223 -0.024 0.000 2.322 38 L HA 0.339 4.680 4.340 0.001 0.000 0.281 38 L C -0.133 176.730 176.870 -0.011 0.000 1.014 38 L CA -1.034 53.799 54.840 -0.013 0.000 0.815 38 L CB 1.723 43.776 42.059 -0.009 0.000 1.247 38 L HN 0.651 nan 8.230 nan 0.000 0.421 39 D N 1.775 122.171 120.400 -0.007 0.000 2.388 39 D HA 0.146 4.786 4.640 0.001 0.000 0.254 39 D C -0.095 176.203 176.300 -0.004 0.000 1.111 39 D CA -0.564 53.432 54.000 -0.006 0.000 0.993 39 D CB 1.398 42.194 40.800 -0.006 0.000 1.118 39 D HN 0.293 nan 8.370 nan 0.000 0.502 40 K N -0.065 120.333 120.400 -0.004 0.000 2.466 40 K HA 0.118 4.439 4.320 0.001 0.000 0.278 40 K C 0.928 177.525 176.600 -0.005 0.000 1.048 40 K CA 0.964 57.249 56.287 -0.003 0.000 1.088 40 K CB -0.135 32.363 32.500 -0.004 0.000 0.884 40 K HN 0.638 nan 8.250 nan 0.000 0.478 41 G N 2.930 111.728 108.800 -0.004 0.000 2.225 41 G HA2 -0.279 3.682 3.960 0.001 0.000 0.254 41 G HA3 -0.279 3.682 3.960 0.001 0.000 0.254 41 G C -0.251 174.646 174.900 -0.005 0.000 0.988 41 G CA 0.246 45.341 45.100 -0.008 0.000 0.625 41 G HN 0.687 nan 8.290 nan 0.000 0.527 42 E N -0.063 120.136 120.200 -0.002 0.000 2.383 42 E HA 0.469 4.820 4.350 0.001 0.000 0.264 42 E C -0.154 176.449 176.600 0.006 0.000 1.050 42 E CA -0.166 56.233 56.400 -0.001 0.000 0.896 42 E CB 1.869 31.568 29.700 -0.002 0.000 0.982 42 E HN 0.137 nan 8.360 nan 0.000 0.424 43 V N 3.655 123.572 119.914 0.005 0.000 2.540 43 V HA 0.286 4.406 4.120 0.001 0.000 0.302 43 V C -0.756 175.341 176.094 0.004 0.000 1.035 43 V CA -0.795 61.512 62.300 0.012 0.000 0.873 43 V CB 1.534 33.366 31.823 0.015 0.000 0.992 43 V HN 0.427 nan 8.190 nan 0.000 0.428 44 L N 6.482 127.710 121.223 0.007 0.000 2.322 44 L HA 0.700 5.040 4.340 0.001 0.000 0.281 44 L C -0.785 176.086 176.870 0.001 0.000 1.014 44 L CA 0.068 54.906 54.840 -0.003 0.000 0.815 44 L CB 1.494 43.551 42.059 -0.004 0.000 1.247 44 L HN 0.570 nan 8.230 nan 0.000 0.421 45 I N 5.440 125.996 120.570 -0.024 0.000 2.382 45 I HA 0.692 4.863 4.170 0.001 0.000 0.285 45 I C -0.229 175.858 176.117 -0.050 0.000 1.007 45 I CA -0.195 61.087 61.300 -0.030 0.000 1.142 45 I CB 1.584 39.507 38.000 -0.129 0.000 1.289 45 I HN 0.695 nan 8.210 nan 0.000 0.453 46 A N 6.038 128.854 122.820 -0.006 0.000 2.343 46 A HA 0.675 4.995 4.320 0.001 0.000 0.308 46 A C -0.542 177.013 177.584 -0.049 0.000 1.092 46 A CA -0.606 51.404 52.037 -0.046 0.000 0.751 46 A CB 1.028 19.983 19.000 -0.077 0.000 1.203 46 A HN 0.667 nan 8.150 nan 0.000 0.452 47 Q N 0.597 120.378 119.800 -0.031 0.000 2.317 47 Q HA 0.456 4.796 4.340 0.001 0.000 0.229 47 Q C -1.115 174.803 176.000 -0.136 0.000 0.984 47 Q CA -0.221 55.579 55.803 -0.006 0.000 0.911 47 Q CB 0.943 29.725 28.738 0.073 0.000 1.217 47 Q HN 0.660 nan 8.270 nan 0.000 0.501 48 F N 0.754 120.759 119.950 0.091 0.000 2.418 48 F HA 0.235 4.763 4.527 0.001 0.000 0.341 48 F C 0.968 176.808 175.800 0.067 0.000 1.120 48 F CA 0.089 58.133 58.000 0.073 0.000 1.232 48 F CB 1.004 40.034 39.000 0.050 0.000 1.175 48 F HN 0.483 nan 8.300 nan 0.000 0.569 49 T N -2.103 112.606 114.554 0.257 0.000 2.754 49 T HA 0.248 4.599 4.350 0.001 0.000 0.296 49 T C 0.703 175.456 174.700 0.089 0.000 1.205 49 T CA -0.783 61.408 62.100 0.150 0.000 1.009 49 T CB 1.358 70.309 68.868 0.139 0.000 1.368 49 T HN 0.649 nan 8.240 nan 0.000 0.509 50 E N -0.314 119.896 120.200 0.018 0.000 2.187 50 E HA -0.279 4.071 4.350 0.001 0.000 0.199 50 E C 1.178 177.599 176.600 -0.299 0.000 1.004 50 E CA 1.839 58.153 56.400 -0.143 0.000 0.813 50 E CB -0.170 29.403 29.700 -0.212 0.000 0.736 50 E HN 0.753 nan 8.360 nan 0.000 0.468 51 H N -1.838 117.226 119.070 -0.009 0.000 2.654 51 H HA 0.209 4.765 4.556 0.001 0.000 0.264 51 H C -0.324 174.989 175.328 -0.024 0.000 0.954 51 H CA 0.735 56.729 56.048 -0.091 0.000 1.199 51 H CB 1.101 30.725 29.762 -0.229 0.000 1.446 51 H HN -0.115 nan 8.280 nan 0.000 0.516 52 T N 0.015 114.693 114.554 0.207 0.000 2.864 52 T HA 0.189 4.539 4.350 0.001 0.000 0.299 52 T C 0.447 175.361 174.700 0.356 0.000 1.011 52 T CA -0.461 61.844 62.100 0.342 0.000 0.975 52 T CB 1.272 70.361 68.868 0.367 0.000 0.962 52 T HN 0.274 nan 8.240 nan 0.000 0.448 53 S N 1.007 116.890 115.700 0.305 0.000 2.559 53 S HA 0.657 5.128 4.470 0.001 0.000 0.226 53 S C 0.486 175.233 174.600 0.245 0.000 1.000 53 S CA -0.362 57.977 58.200 0.231 0.000 0.948 53 S CB 0.457 63.702 63.200 0.074 0.000 0.870 53 S HN 0.863 nan 8.310 nan 0.000 0.497 54 A N 0.825 123.873 122.820 0.378 0.000 2.566 54 A HA 0.764 5.085 4.320 0.001 0.000 0.297 54 A C -1.435 176.324 177.584 0.291 0.000 1.059 54 A CA -0.743 51.522 52.037 0.380 0.000 0.691 54 A CB 0.993 20.114 19.000 0.202 0.000 1.282 54 A HN 0.370 nan 8.150 nan 0.000 0.401 55 I N 1.411 122.120 120.570 0.232 0.000 2.436 55 I HA 0.439 4.609 4.170 0.001 0.000 0.289 55 I C -0.110 176.013 176.117 0.010 0.000 1.010 55 I CA -0.451 60.873 61.300 0.040 0.000 1.098 55 I CB 2.181 40.129 38.000 -0.087 0.000 1.266 55 I HN 0.664 nan 8.210 nan 0.000 0.434 56 K N 5.706 126.061 120.400 -0.075 0.000 2.244 56 K HA 0.707 5.027 4.320 0.001 0.000 0.260 56 K C -1.470 175.061 176.600 -0.114 0.000 0.951 56 K CA -0.552 55.684 56.287 -0.085 0.000 0.826 56 K CB 1.860 34.282 32.500 -0.130 0.000 1.108 56 K HN 0.400 nan 8.250 nan 0.000 0.433 57 V N 4.983 124.856 119.914 -0.068 0.000 2.417 57 V HA 0.483 4.604 4.120 0.001 0.000 0.291 57 V C -0.514 175.550 176.094 -0.050 0.000 1.024 57 V CA -0.842 61.420 62.300 -0.064 0.000 0.861 57 V CB 1.373 33.172 31.823 -0.041 0.000 0.985 57 V HN 0.779 nan 8.190 nan 0.000 0.436 58 R N 2.989 123.454 120.500 -0.058 0.000 2.561 58 R HA 0.801 5.142 4.340 0.001 0.000 0.297 58 R C 0.193 176.476 176.300 -0.028 0.000 0.969 58 R CA -0.224 55.853 56.100 -0.038 0.000 0.879 58 R CB 2.100 32.375 30.300 -0.043 0.000 1.178 58 R HN 1.153 nan 8.270 nan 0.000 0.445 59 G N 1.773 110.565 108.800 -0.013 0.000 2.603 59 G HA2 -0.194 3.767 3.960 0.001 0.000 0.686 59 G HA3 -0.194 3.767 3.960 0.001 0.000 0.686 59 G C -1.248 173.653 174.900 0.002 0.000 1.286 59 G CA -0.987 44.109 45.100 -0.006 0.000 0.871 59 G HN 0.518 nan 8.290 nan 0.000 0.568 60 K N 0.289 120.695 120.400 0.009 0.000 2.349 60 K HA 0.618 4.938 4.320 0.001 0.000 0.289 60 K C 0.279 176.899 176.600 0.032 0.000 1.064 60 K CA 0.418 56.718 56.287 0.021 0.000 0.947 60 K CB 0.224 32.738 32.500 0.022 0.000 1.007 60 K HN 1.531 nan 8.250 nan 0.000 0.478 61 A N 4.222 127.070 122.820 0.046 0.000 2.572 61 A HA 0.323 4.643 4.320 0.001 0.000 0.295 61 A C -2.166 175.488 177.584 0.116 0.000 1.072 61 A CA -0.713 51.365 52.037 0.068 0.000 0.691 61 A CB 0.822 19.843 19.000 0.035 0.000 1.291 61 A HN 0.712 nan 8.150 nan 0.000 0.404 62 Y N 1.589 121.889 120.300 -0.000 0.000 2.335 62 Y HA 0.694 5.244 4.550 0.000 0.000 0.339 62 Y C -0.557 175.346 175.900 0.005 0.000 0.987 62 Y CA -0.424 57.678 58.100 0.004 0.000 1.140 62 Y CB 0.822 39.285 38.460 0.005 0.000 1.173 62 Y HN 0.529 nan 8.280 nan 0.000 0.486 63 I N 6.030 126.458 120.570 -0.237 0.000 2.433 63 I HA 0.352 4.523 4.170 0.001 0.000 0.292 63 I C -0.977 175.010 176.117 -0.216 0.000 1.001 63 I CA -0.769 60.446 61.300 -0.141 0.000 1.119 63 I CB 1.959 39.901 38.000 -0.098 0.000 1.289 63 I HN 0.494 nan 8.210 nan 0.000 0.438 64 Q N 4.470 124.219 119.800 -0.084 0.000 2.331 64 Q HA 0.557 4.897 4.340 0.001 0.000 0.267 64 Q C -0.482 175.467 176.000 -0.085 0.000 1.006 64 Q CA -0.736 55.022 55.803 -0.076 0.000 0.818 64 Q CB 2.673 31.418 28.738 0.011 0.000 1.276 64 Q HN 0.771 nan 8.270 nan 0.000 0.450 65 T N -2.436 112.044 114.554 -0.123 0.000 2.858 65 T HA 0.344 4.695 4.350 0.001 0.000 0.285 65 T C 0.784 175.340 174.700 -0.239 0.000 1.052 65 T CA -0.903 61.074 62.100 -0.205 0.000 1.009 65 T CB 1.422 70.175 68.868 -0.192 0.000 1.241 65 T HN 0.700 nan 8.240 nan 0.000 0.542 66 R N -0.219 120.063 120.500 -0.363 0.000 2.159 66 R HA -0.153 4.187 4.340 0.001 0.000 0.237 66 R C 1.124 177.307 176.300 -0.195 0.000 1.131 66 R CA 1.582 57.494 56.100 -0.314 0.000 0.982 66 R CB -0.542 29.531 30.300 -0.378 0.000 0.868 66 R HN 0.730 nan 8.270 nan 0.000 0.453 67 H N -0.905 118.130 119.070 -0.059 0.000 2.539 67 H HA 0.305 4.861 4.556 0.001 0.000 0.267 67 H C 1.110 176.410 175.328 -0.046 0.000 0.982 67 H CA 0.849 56.870 56.048 -0.044 0.000 1.146 67 H CB 0.612 30.353 29.762 -0.036 0.000 1.382 67 H HN 0.517 nan 8.280 nan 0.000 0.577 68 G N 0.156 108.967 108.800 0.019 0.000 2.306 68 G HA2 -0.112 3.848 3.960 0.001 0.000 0.262 68 G HA3 -0.112 3.848 3.960 0.001 0.000 0.262 68 G C -0.808 174.055 174.900 -0.061 0.000 1.263 68 G CA -0.412 44.682 45.100 -0.010 0.000 1.088 68 G HN 0.412 nan 8.290 nan 0.000 0.489 69 V N -0.727 119.131 119.914 -0.093 0.000 2.567 69 V HA 0.893 5.013 4.120 0.001 0.000 0.289 69 V C 0.106 176.084 176.094 -0.193 0.000 1.049 69 V CA -0.144 62.024 62.300 -0.221 0.000 0.969 69 V CB 1.241 32.842 31.823 -0.370 0.000 0.995 69 V HN 1.696 nan 8.190 nan 0.000 0.471 70 I N 3.112 123.535 120.570 -0.245 0.000 2.994 70 I HA 0.650 4.820 4.170 0.001 0.000 0.306 70 I C -0.664 175.330 176.117 -0.204 0.000 1.195 70 I CA -0.284 60.918 61.300 -0.164 0.000 1.001 70 I CB 2.532 40.483 38.000 -0.081 0.000 1.244 70 I HN 0.909 nan 8.210 nan 0.000 0.437 71 E N 3.284 123.417 120.200 -0.111 0.000 2.234 71 E HA 0.497 4.847 4.350 0.001 0.000 0.266 71 E C -1.224 175.364 176.600 -0.021 0.000 0.877 71 E CA -0.803 55.560 56.400 -0.061 0.000 0.758 71 E CB 1.751 31.449 29.700 -0.003 0.000 1.170 71 E HN 0.600 nan 8.360 nan 0.000 0.415 72 S N 2.156 117.851 115.700 -0.008 0.000 2.610 72 S HA 0.379 4.850 4.470 0.001 0.000 0.273 72 S C -0.093 174.513 174.600 0.011 0.000 1.274 72 S CA -0.894 57.306 58.200 -0.001 0.000 1.023 72 S CB 1.367 64.565 63.200 -0.005 0.000 0.962 72 S HN 0.441 nan 8.310 nan 0.000 0.523 73 E N 0.407 120.613 120.200 0.009 0.000 2.187 73 E HA 0.521 4.871 4.350 0.001 0.000 0.268 73 E C 0.654 177.259 176.600 0.009 0.000 0.896 73 E CA -0.874 55.534 56.400 0.012 0.000 0.766 73 E CB 1.616 31.323 29.700 0.012 0.000 1.142 73 E HN 0.811 nan 8.360 nan 0.000 0.408 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