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_B 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 0.000 174.729 174.700 0.048 0.000 0.000 5 T CA 0.000 62.123 62.100 0.039 0.000 0.000 5 T CB 0.000 68.882 68.868 0.023 0.000 0.000 6 N N 0.992 119.725 118.700 0.056 0.000 2.273 6 N HA 0.298 5.038 4.740 -0.000 0.000 0.231 6 N C -0.115 175.454 175.510 0.099 0.000 1.134 6 N CA -0.277 52.816 53.050 0.072 0.000 0.856 6 N CB 0.403 38.924 38.487 0.056 0.000 1.068 6 N HN 0.278 nan 8.380 nan 0.000 0.510 7 S N 0.507 116.274 115.700 0.112 0.000 2.572 7 S HA -0.051 4.419 4.470 -0.000 0.000 0.267 7 S C 0.055 174.767 174.600 0.187 0.000 1.361 7 S CA -0.075 58.210 58.200 0.142 0.000 1.009 7 S CB 0.526 63.830 63.200 0.173 0.000 0.888 7 S HN 0.245 nan 8.310 nan 0.000 0.553 8 D N 0.798 121.304 120.400 0.176 0.000 2.443 8 D HA 0.236 4.876 4.640 -0.000 0.000 0.234 8 D C -0.248 176.170 176.300 0.198 0.000 1.172 8 D CA 0.878 54.957 54.000 0.132 0.000 0.878 8 D CB 0.305 41.174 40.800 0.115 0.000 1.204 8 D HN 0.389 nan 8.370 nan 0.000 0.453 9 F N -1.310 118.651 119.950 0.018 0.000 2.650 9 F HA 0.664 5.191 4.527 -0.000 0.000 0.320 9 F C -1.164 174.580 175.800 -0.094 0.000 1.091 9 F CA -1.080 56.878 58.000 -0.070 0.000 0.962 9 F CB 0.890 39.855 39.000 -0.059 0.000 1.363 9 F HN 0.023 nan 8.300 nan 0.000 0.482 10 V N 1.888 121.809 119.914 0.012 0.000 2.769 10 V HA 0.619 4.739 4.120 -0.000 0.000 0.312 10 V C -0.827 175.327 176.094 0.100 0.000 1.061 10 V CA -0.915 61.347 62.300 -0.063 0.000 0.931 10 V CB 2.089 33.828 31.823 -0.140 0.000 1.010 10 V HN 0.762 nan 8.190 nan 0.000 0.433 11 V N 5.732 125.674 119.914 0.048 0.000 2.398 11 V HA 0.557 4.677 4.120 -0.000 0.000 0.286 11 V C -0.413 175.671 176.094 -0.017 0.000 1.026 11 V CA -0.343 61.996 62.300 0.064 0.000 0.868 11 V CB 1.434 33.314 31.823 0.095 0.000 0.982 11 V HN 0.650 nan 8.190 nan 0.000 0.443 12 I N 4.764 125.335 120.570 0.001 0.000 2.466 12 I HA 0.505 4.675 4.170 -0.000 0.000 0.289 12 I C -0.297 175.842 176.117 0.036 0.000 1.026 12 I CA -0.453 60.843 61.300 -0.006 0.000 1.078 12 I CB 1.896 39.883 38.000 -0.022 0.000 1.249 12 I HN 0.501 nan 8.210 nan 0.000 0.429 13 K N 5.569 126.017 120.400 0.080 0.000 2.358 13 K HA 0.761 5.081 4.320 -0.000 0.000 0.260 13 K C -0.627 176.024 176.600 0.085 0.000 0.956 13 K CA -0.569 55.779 56.287 0.102 0.000 0.834 13 K CB 1.612 34.216 32.500 0.174 0.000 1.102 13 K HN 0.738 nan 8.250 nan 0.000 0.431 14 A N 5.135 127.984 122.820 0.048 0.000 2.492 14 A HA 0.201 4.521 4.320 -0.000 0.000 0.254 14 A C 0.553 178.159 177.584 0.036 0.000 1.091 14 A CA -0.209 51.848 52.037 0.034 0.000 0.768 14 A CB -0.049 18.960 19.000 0.015 0.000 1.028 14 A HN 0.924 nan 8.150 nan 0.000 0.498 15 L N 1.526 122.770 121.223 0.036 0.000 2.640 15 L HA 0.218 4.558 4.340 -0.000 0.000 0.230 15 L C 0.735 177.614 176.870 0.015 0.000 1.123 15 L CA 0.239 55.095 54.840 0.026 0.000 0.900 15 L CB -0.496 41.585 42.059 0.037 0.000 1.146 15 L HN 0.960 nan 8.230 nan 0.000 0.484 16 E N -2.338 117.869 120.200 0.012 0.000 2.447 16 E HA 0.278 4.628 4.350 -0.000 0.000 0.279 16 E C -1.528 175.074 176.600 0.003 0.000 1.053 16 E CA -1.024 55.380 56.400 0.006 0.000 0.840 16 E CB 0.858 30.562 29.700 0.006 0.000 1.409 16 E HN -0.231 nan 8.360 nan 0.000 0.461 17 D N -0.136 120.265 120.400 0.001 0.000 2.382 17 D HA 0.355 4.995 4.640 -0.000 0.000 0.245 17 D C 0.881 177.178 176.300 -0.005 0.000 1.120 17 D CA 1.707 55.706 54.000 -0.002 0.000 0.890 17 D CB 1.131 41.929 40.800 -0.002 0.000 1.201 17 D HN 0.847 nan 8.370 nan 0.000 0.433 18 G N 0.832 109.627 108.800 -0.009 0.000 2.132 18 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.234 18 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.234 18 G C 0.287 175.175 174.900 -0.020 0.000 0.989 18 G CA -0.092 44.999 45.100 -0.015 0.000 0.676 18 G HN 0.488 nan 8.290 nan 0.000 0.522 19 V N 1.275 121.178 119.914 -0.018 0.000 2.655 19 V HA 0.248 4.368 4.120 -0.000 0.000 0.300 19 V C 0.428 176.494 176.094 -0.046 0.000 1.044 19 V CA -0.148 62.137 62.300 -0.024 0.000 1.095 19 V CB 1.177 32.991 31.823 -0.014 0.000 0.952 19 V HN 0.412 nan 8.190 nan 0.000 0.485 20 N N 3.426 122.089 118.700 -0.063 0.000 2.407 20 N HA 0.407 5.147 4.740 -0.000 0.000 0.277 20 N C -0.990 174.444 175.510 -0.126 0.000 0.995 20 N CA -0.326 52.660 53.050 -0.106 0.000 0.903 20 N CB 2.158 40.571 38.487 -0.124 0.000 1.218 20 N HN 0.364 nan 8.380 nan 0.000 0.487 21 V N 4.278 124.110 119.914 -0.137 0.000 2.347 21 V HA 0.464 4.584 4.120 -0.000 0.000 0.280 21 V C 0.309 176.277 176.094 -0.211 0.000 1.021 21 V CA -0.554 61.663 62.300 -0.137 0.000 0.847 21 V CB 0.793 32.565 31.823 -0.086 0.000 0.990 21 V HN 0.475 nan 8.190 nan 0.000 0.444 22 I N 4.076 124.483 120.570 -0.272 0.000 2.362 22 I HA 0.544 4.714 4.170 -0.000 0.000 0.289 22 I C 0.874 176.789 176.117 -0.338 0.000 0.994 22 I CA -0.362 60.666 61.300 -0.453 0.000 1.158 22 I CB 1.806 39.352 38.000 -0.758 0.000 1.315 22 I HN 0.672 nan 8.210 nan 0.000 0.451 23 G N 6.857 115.436 108.800 -0.368 0.000 2.339 23 G HA2 0.568 4.528 3.960 -0.000 0.000 0.287 23 G HA3 0.568 4.528 3.960 -0.000 0.000 0.287 23 G C -0.791 173.921 174.900 -0.313 0.000 1.163 23 G CA -0.309 44.605 45.100 -0.311 0.000 0.872 23 G HN 0.276 nan 8.290 nan 0.000 0.464 24 L N 1.952 123.204 121.223 0.048 0.000 2.309 24 L HA 0.398 4.738 4.340 -0.000 0.000 0.282 24 L C 1.191 178.263 176.870 0.337 0.000 1.036 24 L CA -0.575 54.393 54.840 0.212 0.000 0.806 24 L CB 1.715 43.903 42.059 0.215 0.000 1.220 24 L HN 0.654 nan 8.230 nan 0.000 0.429 25 T N 0.165 114.941 114.554 0.369 0.000 2.902 25 T HA 0.181 4.531 4.350 -0.000 0.000 0.301 25 T C 0.434 175.245 174.700 0.185 0.000 1.012 25 T CA -0.559 61.730 62.100 0.315 0.000 1.151 25 T CB 0.223 69.231 68.868 0.233 0.000 0.946 25 T HN 0.553 nan 8.240 nan 0.000 0.542 26 R N 1.849 122.429 120.500 0.134 0.000 2.679 26 R HA 0.475 4.815 4.340 -0.000 0.000 0.268 26 R C 0.940 177.261 176.300 0.035 0.000 1.044 26 R CA 1.268 57.405 56.100 0.062 0.000 1.105 26 R CB -0.406 29.899 30.300 0.008 0.000 0.989 26 R HN 1.212 nan 8.270 nan 0.000 0.447 27 G N 0.892 109.705 108.800 0.022 0.000 2.331 27 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.479 27 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.479 27 G C 0.095 175.005 174.900 0.017 0.000 1.262 27 G CA -0.139 44.967 45.100 0.010 0.000 1.029 27 G HN 0.718 nan 8.290 nan 0.000 0.487 28 A N -0.907 121.920 122.820 0.013 0.000 2.015 28 A HA 0.272 4.592 4.320 -0.000 0.000 0.219 28 A C 1.055 178.651 177.584 0.020 0.000 1.163 28 A CA 2.406 54.450 52.037 0.013 0.000 0.646 28 A CB -0.280 18.725 19.000 0.008 0.000 0.806 28 A HN 0.709 nan 8.150 nan 0.000 0.448 29 D N -0.435 119.982 120.400 0.029 0.000 2.175 29 D HA 0.443 5.083 4.640 -0.000 0.000 0.248 29 D C -0.959 175.374 176.300 0.055 0.000 1.047 29 D CA 0.301 54.323 54.000 0.036 0.000 0.883 29 D CB 1.166 41.990 40.800 0.039 0.000 1.180 29 D HN -0.012 nan 8.370 nan 0.000 0.438 30 T N 4.165 118.750 114.554 0.052 0.000 2.977 30 T HA 0.441 4.791 4.350 -0.000 0.000 0.346 30 T C 0.025 174.766 174.700 0.067 0.000 1.140 30 T CA -0.774 61.372 62.100 0.076 0.000 1.040 30 T CB 0.561 69.467 68.868 0.065 0.000 1.046 30 T HN 0.406 nan 8.240 nan 0.000 0.494 31 R N 1.039 121.607 120.500 0.114 0.000 2.831 31 R HA 0.697 5.037 4.340 -0.000 0.000 0.266 31 R C -1.386 175.073 176.300 0.264 0.000 1.051 31 R CA -0.975 55.171 56.100 0.077 0.000 0.943 31 R CB 0.830 31.157 30.300 0.044 0.000 1.228 31 R HN 0.108 nan 8.270 nan 0.000 0.467 32 F N 1.954 121.924 119.950 0.034 0.000 2.443 32 F HA 0.216 4.743 4.527 -0.000 0.000 0.353 32 F C 1.268 177.097 175.800 0.048 0.000 1.101 32 F CA -0.622 57.371 58.000 -0.012 0.000 1.226 32 F CB 0.850 39.825 39.000 -0.041 0.000 1.140 32 F HN 0.821 nan 8.300 nan 0.000 0.557 33 H N -1.017 118.206 119.070 0.255 0.000 3.058 33 H HA 0.272 4.828 4.556 0.000 0.000 0.258 33 H C -0.445 175.004 175.328 0.201 0.000 1.015 33 H CA 0.088 56.251 56.048 0.191 0.000 1.210 33 H CB 0.277 30.135 29.762 0.161 0.000 1.481 33 H HN 0.562 nan 8.280 nan 0.000 0.492 34 H N -0.250 118.622 119.070 -0.330 0.000 3.085 34 H HA 0.485 5.041 4.556 0.000 0.000 0.356 34 H C -1.655 173.506 175.328 -0.279 0.000 1.178 34 H CA -0.696 55.245 56.048 -0.178 0.000 1.214 34 H CB 2.053 31.784 29.762 -0.052 0.000 1.881 34 H HN 0.167 nan 8.280 nan 0.000 0.538 35 S N 3.337 118.516 115.700 -0.867 0.000 2.566 35 S HA 0.295 4.765 4.470 -0.000 0.000 0.324 35 S C -0.947 173.204 174.600 -0.748 0.000 1.081 35 S CA -0.698 57.106 58.200 -0.659 0.000 1.105 35 S CB 0.701 63.640 63.200 -0.435 0.000 0.981 35 S HN 0.618 nan 8.310 nan 0.000 0.464 36 E N 3.990 123.964 120.200 -0.378 0.000 2.130 36 E HA 0.274 4.624 4.350 -0.000 0.000 0.284 36 E C -0.569 175.970 176.600 -0.102 0.000 1.018 36 E CA -0.175 56.159 56.400 -0.110 0.000 0.817 36 E CB 0.534 30.289 29.700 0.091 0.000 1.078 36 E HN 0.485 nan 8.360 nan 0.000 0.396 37 K N 4.339 124.690 120.400 -0.082 0.000 2.276 37 K HA 0.352 4.672 4.320 -0.000 0.000 0.283 37 K C -0.585 175.999 176.600 -0.027 0.000 1.044 37 K CA -0.427 55.825 56.287 -0.058 0.000 0.944 37 K CB 0.636 33.106 32.500 -0.051 0.000 1.012 37 K HN 0.542 nan 8.250 nan 0.000 0.472 38 L N 2.857 124.065 121.223 -0.024 0.000 2.365 38 L HA 0.383 4.723 4.340 -0.000 0.000 0.273 38 L C -0.227 176.638 176.870 -0.008 0.000 1.000 38 L CA -1.083 53.751 54.840 -0.011 0.000 0.819 38 L CB 1.795 43.849 42.059 -0.008 0.000 1.284 38 L HN 0.516 nan 8.230 nan 0.000 0.418 39 D N 1.342 121.740 120.400 -0.003 0.000 2.388 39 D HA 0.144 4.784 4.640 -0.000 0.000 0.254 39 D C -0.165 176.136 176.300 0.002 0.000 1.111 39 D CA -0.555 53.444 54.000 -0.002 0.000 0.993 39 D CB 1.474 42.273 40.800 -0.002 0.000 1.118 39 D HN 0.325 nan 8.370 nan 0.000 0.502 40 K N -0.034 120.367 120.400 0.002 0.000 2.491 40 K HA 0.142 4.462 4.320 -0.000 0.000 0.279 40 K C 0.895 177.499 176.600 0.005 0.000 1.026 40 K CA 0.910 57.199 56.287 0.005 0.000 1.070 40 K CB -0.100 32.401 32.500 0.002 0.000 0.887 40 K HN 0.620 nan 8.250 nan 0.000 0.481 41 G N 2.982 111.788 108.800 0.010 0.000 2.234 41 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.235 41 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.235 41 G C -0.313 174.595 174.900 0.014 0.000 0.997 41 G CA 0.131 45.237 45.100 0.010 0.000 0.623 41 G HN 0.693 nan 8.290 nan 0.000 0.514 42 E N 0.176 120.383 120.200 0.012 0.000 2.398 42 E HA 0.441 4.791 4.350 -0.000 0.000 0.263 42 E C -0.179 176.432 176.600 0.019 0.000 1.046 42 E CA 0.037 56.444 56.400 0.011 0.000 0.908 42 E CB 1.819 31.523 29.700 0.006 0.000 0.963 42 E HN 0.167 nan 8.360 nan 0.000 0.431 43 V N 3.585 123.510 119.914 0.018 0.000 2.540 43 V HA 0.300 4.420 4.120 -0.000 0.000 0.302 43 V C -0.778 175.322 176.094 0.010 0.000 1.035 43 V CA -0.831 61.483 62.300 0.024 0.000 0.873 43 V CB 1.571 33.414 31.823 0.033 0.000 0.992 43 V HN 0.416 nan 8.190 nan 0.000 0.428 44 L N 6.468 127.696 121.223 0.008 0.000 2.333 44 L HA 0.714 5.054 4.340 -0.000 0.000 0.280 44 L C -0.867 176.004 176.870 0.002 0.000 1.004 44 L CA 0.049 54.887 54.840 -0.003 0.000 0.820 44 L CB 1.496 43.551 42.059 -0.007 0.000 1.247 44 L HN 0.570 nan 8.230 nan 0.000 0.416 45 I N 5.367 125.929 120.570 -0.014 0.000 2.382 45 I HA 0.746 4.916 4.170 -0.000 0.000 0.286 45 I C -0.249 175.854 176.117 -0.023 0.000 1.002 45 I CA -0.189 61.110 61.300 -0.001 0.000 1.135 45 I CB 1.693 39.643 38.000 -0.083 0.000 1.288 45 I HN 0.724 nan 8.210 nan 0.000 0.448 46 A N 5.907 128.738 122.820 0.019 0.000 2.374 46 A HA 0.683 5.003 4.320 -0.000 0.000 0.305 46 A C -0.689 176.877 177.584 -0.031 0.000 1.053 46 A CA -0.620 51.400 52.037 -0.028 0.000 0.726 46 A CB 1.170 20.131 19.000 -0.064 0.000 1.229 46 A HN 0.660 nan 8.150 nan 0.000 0.431 47 Q N 0.491 120.282 119.800 -0.016 0.000 2.256 47 Q HA 0.468 4.808 4.340 -0.000 0.000 0.232 47 Q C -1.154 174.780 176.000 -0.110 0.000 0.965 47 Q CA -0.250 55.561 55.803 0.014 0.000 0.908 47 Q CB 0.973 29.761 28.738 0.083 0.000 1.209 47 Q HN 0.650 nan 8.270 nan 0.000 0.489 48 F N 0.861 120.865 119.950 0.090 0.000 2.429 48 F HA 0.221 4.748 4.527 -0.000 0.000 0.348 48 F C 0.922 176.763 175.800 0.069 0.000 1.109 48 F CA 0.103 58.147 58.000 0.074 0.000 1.232 48 F CB 1.019 40.050 39.000 0.051 0.000 1.157 48 F HN 0.469 nan 8.300 nan 0.000 0.564 49 T N -1.749 112.965 114.554 0.265 0.000 2.778 49 T HA 0.253 4.603 4.350 -0.000 0.000 0.293 49 T C 0.771 175.538 174.700 0.111 0.000 1.144 49 T CA -0.752 61.445 62.100 0.162 0.000 1.010 49 T CB 1.388 70.344 68.868 0.147 0.000 1.325 49 T HN 0.648 nan 8.240 nan 0.000 0.515 50 E N -0.180 120.052 120.200 0.053 0.000 2.147 50 E HA -0.292 4.058 4.350 -0.000 0.000 0.199 50 E C 1.259 177.722 176.600 -0.228 0.000 1.005 50 E CA 1.874 58.221 56.400 -0.088 0.000 0.810 50 E CB -0.210 29.407 29.700 -0.138 0.000 0.736 50 E HN 0.763 nan 8.360 nan 0.000 0.460 51 H N -1.438 117.618 119.070 -0.023 0.000 2.547 51 H HA 0.197 4.753 4.556 -0.000 0.000 0.272 51 H C -0.191 175.120 175.328 -0.028 0.000 0.971 51 H CA 0.991 56.971 56.048 -0.113 0.000 1.245 51 H CB 0.908 30.496 29.762 -0.291 0.000 1.440 51 H HN -0.101 nan 8.280 nan 0.000 0.540 52 T N -0.106 114.575 114.554 0.212 0.000 2.864 52 T HA 0.202 4.552 4.350 -0.000 0.000 0.299 52 T C 0.442 175.375 174.700 0.388 0.000 1.011 52 T CA -0.428 61.889 62.100 0.363 0.000 0.975 52 T CB 1.244 70.342 68.868 0.383 0.000 0.962 52 T HN 0.288 nan 8.240 nan 0.000 0.448 53 S N 1.087 116.983 115.700 0.327 0.000 2.559 53 S HA 0.661 5.131 4.470 -0.000 0.000 0.226 53 S C 0.508 175.257 174.600 0.249 0.000 1.000 53 S CA -0.330 58.010 58.200 0.233 0.000 0.948 53 S CB 0.486 63.726 63.200 0.066 0.000 0.870 53 S HN 0.845 nan 8.310 nan 0.000 0.497 54 A N 0.671 123.740 122.820 0.415 0.000 2.574 54 A HA 0.791 5.111 4.320 -0.000 0.000 0.297 54 A C -1.556 176.212 177.584 0.307 0.000 1.062 54 A CA -0.711 51.569 52.037 0.404 0.000 0.686 54 A CB 1.051 20.171 19.000 0.201 0.000 1.285 54 A HN 0.354 nan 8.150 nan 0.000 0.403 55 I N 1.315 122.022 120.570 0.227 0.000 2.499 55 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 55 I C -0.232 175.901 176.117 0.027 0.000 1.048 55 I CA -0.316 61.010 61.300 0.043 0.000 1.062 55 I CB 2.223 40.169 38.000 -0.090 0.000 1.238 55 I HN 0.687 nan 8.210 nan 0.000 0.426 56 K N 5.978 126.359 120.400 -0.032 0.000 2.206 56 K HA 0.728 5.048 4.320 -0.000 0.000 0.264 56 K C -1.549 175.007 176.600 -0.072 0.000 0.967 56 K CA -0.529 55.740 56.287 -0.029 0.000 0.844 56 K CB 1.779 34.275 32.500 -0.005 0.000 1.099 56 K HN 0.391 nan 8.250 nan 0.000 0.441 57 V N 5.078 124.968 119.914 -0.041 0.000 2.384 57 V HA 0.446 4.566 4.120 -0.000 0.000 0.287 57 V C -0.302 175.773 176.094 -0.031 0.000 1.020 57 V CA -0.790 61.481 62.300 -0.048 0.000 0.850 57 V CB 1.334 33.136 31.823 -0.036 0.000 0.987 57 V HN 0.774 nan 8.190 nan 0.000 0.436 58 R N 2.895 123.370 120.500 -0.041 0.000 2.494 58 R HA 0.751 5.091 4.340 -0.000 0.000 0.305 58 R C 0.294 176.583 176.300 -0.019 0.000 0.959 58 R CA 0.064 56.151 56.100 -0.022 0.000 0.864 58 R CB 1.996 32.282 30.300 -0.024 0.000 1.159 58 R HN 1.107 nan 8.270 nan 0.000 0.446 59 G N 1.964 110.761 108.800 -0.005 0.000 2.663 59 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 59 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 59 G C -1.127 173.777 174.900 0.006 0.000 1.288 59 G CA -0.901 44.199 45.100 -0.001 0.000 0.836 59 G HN 0.536 nan 8.290 nan 0.000 0.584 60 K N 0.256 120.663 120.400 0.012 0.000 2.383 60 K HA 0.602 4.922 4.320 -0.000 0.000 0.286 60 K C 0.348 176.968 176.600 0.033 0.000 1.051 60 K CA 0.485 56.786 56.287 0.023 0.000 0.974 60 K CB 0.134 32.647 32.500 0.022 0.000 0.968 60 K HN 1.661 nan 8.250 nan 0.000 0.475 61 A N 4.128 126.977 122.820 0.048 0.000 2.594 61 A HA 0.331 4.651 4.320 -0.000 0.000 0.295 61 A C -2.200 175.455 177.584 0.119 0.000 1.071 61 A CA -0.756 51.321 52.037 0.067 0.000 0.685 61 A CB 0.821 19.839 19.000 0.029 0.000 1.285 61 A HN 0.707 nan 8.150 nan 0.000 0.405 62 Y N 1.452 121.752 120.300 0.000 0.000 2.331 62 Y HA 0.753 5.303 4.550 0.000 0.000 0.338 62 Y C -0.835 175.068 175.900 0.004 0.000 0.992 62 Y CA -0.894 57.208 58.100 0.004 0.000 1.121 62 Y CB 0.894 39.357 38.460 0.005 0.000 1.184 62 Y HN 0.537 nan 8.280 nan 0.000 0.469 63 I N 6.432 126.679 120.570 -0.537 0.000 2.498 63 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 63 I C -1.102 174.704 176.117 -0.519 0.000 1.032 63 I CA -0.792 60.274 61.300 -0.389 0.000 1.073 63 I CB 2.050 39.939 38.000 -0.184 0.000 1.251 63 I HN 0.543 nan 8.210 nan 0.000 0.426 64 Q N 4.655 124.241 119.800 -0.358 0.000 2.333 64 Q HA 0.593 4.933 4.340 -0.000 0.000 0.267 64 Q C -0.462 175.424 176.000 -0.190 0.000 1.012 64 Q CA -0.773 54.875 55.803 -0.258 0.000 0.824 64 Q CB 2.695 31.335 28.738 -0.164 0.000 1.290 64 Q HN 0.754 nan 8.270 nan 0.000 0.449 65 T N -2.280 112.161 114.554 -0.188 0.000 2.864 65 T HA 0.360 4.710 4.350 -0.000 0.000 0.289 65 T C 0.724 175.258 174.700 -0.277 0.000 1.082 65 T CA -0.905 61.046 62.100 -0.248 0.000 1.009 65 T CB 1.594 70.347 68.868 -0.192 0.000 1.234 65 T HN 0.686 nan 8.240 nan 0.000 0.526 66 R N -0.411 119.846 120.500 -0.405 0.000 2.154 66 R HA -0.177 4.163 4.340 -0.000 0.000 0.248 66 R C 1.186 177.310 176.300 -0.293 0.000 1.155 66 R CA 1.840 57.702 56.100 -0.396 0.000 0.979 66 R CB -0.402 29.585 30.300 -0.523 0.000 0.869 66 R HN 0.692 nan 8.270 nan 0.000 0.452 67 H N -1.499 117.534 119.070 -0.062 0.000 2.529 67 H HA 0.335 4.891 4.556 -0.000 0.000 0.277 67 H C 0.943 176.248 175.328 -0.038 0.000 1.004 67 H CA 0.741 56.764 56.048 -0.042 0.000 1.167 67 H CB 0.839 30.581 29.762 -0.033 0.000 1.445 67 H HN 0.481 nan 8.280 nan 0.000 0.554 68 G N 0.267 109.078 108.800 0.018 0.000 2.280 68 G HA2 0.003 3.963 3.960 -0.000 0.000 0.277 68 G HA3 0.003 3.963 3.960 -0.000 0.000 0.277 68 G C -0.975 173.899 174.900 -0.044 0.000 1.288 68 G CA -0.378 44.724 45.100 0.003 0.000 1.075 68 G HN 0.391 nan 8.290 nan 0.000 0.480 69 V N -1.608 118.284 119.914 -0.036 0.000 2.960 69 V HA 0.969 5.089 4.120 -0.000 0.000 0.315 69 V C 0.027 176.083 176.094 -0.064 0.000 1.087 69 V CA -0.732 61.505 62.300 -0.106 0.000 0.982 69 V CB 1.756 33.545 31.823 -0.058 0.000 1.039 69 V HN 1.767 nan 8.190 nan 0.000 0.437 70 I N 0.515 121.012 120.570 -0.123 0.000 2.882 70 I HA 0.510 4.680 4.170 -0.000 0.000 0.298 70 I C -1.235 174.862 176.117 -0.034 0.000 1.462 70 I CA -0.291 60.985 61.300 -0.040 0.000 1.000 70 I CB 2.537 40.519 38.000 -0.030 0.000 1.340 70 I HN 0.915 nan 8.210 nan 0.000 0.462 71 E N 3.298 123.522 120.200 0.040 0.000 2.187 71 E HA 0.424 4.774 4.350 -0.000 0.000 0.268 71 E C -0.867 175.755 176.600 0.036 0.000 0.896 71 E CA -0.642 55.799 56.400 0.068 0.000 0.766 71 E CB 1.894 31.663 29.700 0.116 0.000 1.142 71 E HN 0.561 nan 8.360 nan 0.000 0.408 72 S N 2.892 118.608 115.700 0.027 0.000 2.601 72 S HA 0.326 4.796 4.470 -0.000 0.000 0.271 72 S C -0.109 174.506 174.600 0.026 0.000 1.305 72 S CA -0.734 57.478 58.200 0.020 0.000 1.022 72 S CB 1.308 64.513 63.200 0.008 0.000 0.940 72 S HN 0.418 nan 8.310 nan 0.000 0.525 73 E N 0.465 120.677 120.200 0.020 0.000 2.266 73 E HA 0.545 4.895 4.350 -0.000 0.000 0.268 73 E C -0.098 176.510 176.600 0.015 0.000 0.879 73 E CA -1.016 55.396 56.400 0.020 0.000 0.762 73 E CB 2.148 31.860 29.700 0.020 0.000 1.199 73 E HN 0.806 nan 8.360 nan 0.000 0.422 74 G N 1.480 110.288 108.800 0.013 0.000 2.488 74 G HA2 0.299 4.259 3.960 -0.000 0.000 0.318 74 G HA3 0.299 4.259 3.960 -0.000 0.000 0.318 74 G C -0.150 174.756 174.900 0.010 0.000 1.188 74 G CA -0.401 44.705 45.100 0.010 0.000 0.944 74 G HN 0.330 nan 8.290 nan 0.000 0.495 75 K N 0.000 120.406 120.400 0.010 0.000 0.000 75 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 75 K CA 0.000 56.292 56.287 0.009 0.000 0.000 75 K CB 0.000 32.506 32.500 0.009 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000