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 1c9s_1_U 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 0.000 174.730 174.700 0.050 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 0.024 0.000 0.000 6 N N 1.189 119.922 118.700 0.056 0.000 2.389 6 N HA 0.339 5.083 4.740 0.007 0.000 0.260 6 N C -0.331 175.234 175.510 0.093 0.000 1.191 6 N CA -0.254 52.838 53.050 0.071 0.000 0.885 6 N CB 0.470 38.990 38.487 0.055 0.000 1.162 6 N HN 0.267 nan 8.380 nan 0.000 0.512 7 S N 0.120 115.886 115.700 0.110 0.000 2.589 7 S HA 0.013 4.487 4.470 0.007 0.000 0.265 7 S C 0.105 174.817 174.600 0.186 0.000 1.342 7 S CA -0.320 57.965 58.200 0.141 0.000 1.005 7 S CB 0.869 64.172 63.200 0.173 0.000 0.909 7 S HN 0.269 nan 8.310 nan 0.000 0.555 8 D N 0.520 121.026 120.400 0.177 0.000 2.364 8 D HA 0.294 4.938 4.640 0.007 0.000 0.236 8 D C -0.376 176.038 176.300 0.190 0.000 1.221 8 D CA 0.660 54.731 54.000 0.119 0.000 0.891 8 D CB 0.318 41.192 40.800 0.123 0.000 1.190 8 D HN 0.384 nan 8.370 nan 0.000 0.449 9 F N -1.516 118.439 119.950 0.008 0.000 2.662 9 F HA 0.545 5.077 4.527 0.007 0.000 0.312 9 F C -0.994 174.738 175.800 -0.114 0.000 1.113 9 F CA -1.225 56.717 58.000 -0.097 0.000 0.951 9 F CB 0.817 39.774 39.000 -0.072 0.000 1.344 9 F HN 0.081 nan 8.300 nan 0.000 0.462 10 V N -0.059 119.862 119.914 0.011 0.000 2.715 10 V HA 0.885 5.009 4.120 0.007 0.000 0.310 10 V C -1.180 174.985 176.094 0.118 0.000 1.054 10 V CA -1.055 61.221 62.300 -0.039 0.000 0.928 10 V CB 1.291 33.039 31.823 -0.125 0.000 1.007 10 V HN 0.857 nan 8.190 nan 0.000 0.437 11 V N 5.114 125.075 119.914 0.078 0.000 2.398 11 V HA 0.588 4.712 4.120 0.007 0.000 0.286 11 V C -0.244 175.859 176.094 0.014 0.000 1.026 11 V CA -0.247 62.107 62.300 0.089 0.000 0.868 11 V CB 1.282 33.181 31.823 0.126 0.000 0.982 11 V HN 0.821 nan 8.190 nan 0.000 0.443 12 I N 4.747 125.330 120.570 0.022 0.000 2.468 12 I HA 0.456 4.630 4.170 0.007 0.000 0.285 12 I C -0.325 175.822 176.117 0.050 0.000 1.039 12 I CA -0.458 60.850 61.300 0.013 0.000 1.074 12 I CB 1.865 39.859 38.000 -0.011 0.000 1.228 12 I HN 0.496 nan 8.210 nan 0.000 0.436 13 K N 5.685 126.146 120.400 0.102 0.000 2.293 13 K HA 0.735 5.059 4.320 0.007 0.000 0.267 13 K C -0.340 176.310 176.600 0.084 0.000 1.010 13 K CA -0.512 55.839 56.287 0.107 0.000 0.875 13 K CB 1.454 34.052 32.500 0.163 0.000 1.106 13 K HN 0.723 nan 8.250 nan 0.000 0.450 14 A N 5.141 127.988 122.820 0.046 0.000 2.492 14 A HA 0.172 4.496 4.320 0.007 0.000 0.254 14 A C 0.582 178.185 177.584 0.032 0.000 1.091 14 A CA -0.151 51.904 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 0.941 nan 8.150 nan 0.000 0.498 15 L N 1.478 122.721 121.223 0.034 0.000 2.640 15 L HA 0.220 4.564 4.340 0.007 0.000 0.230 15 L C 0.810 177.688 176.870 0.012 0.000 1.123 15 L CA 0.296 55.150 54.840 0.023 0.000 0.900 15 L CB -0.408 41.671 42.059 0.033 0.000 1.146 15 L HN 0.960 nan 8.230 nan 0.000 0.484 16 E N -2.110 118.096 120.200 0.010 0.000 2.430 16 E HA 0.271 4.625 4.350 0.007 0.000 0.279 16 E C -1.518 175.084 176.600 0.002 0.000 1.003 16 E CA -0.961 55.442 56.400 0.005 0.000 0.801 16 E CB 1.234 30.937 29.700 0.005 0.000 1.313 16 E HN -0.219 nan 8.360 nan 0.000 0.459 17 D N -0.131 120.268 120.400 -0.000 0.000 2.362 17 D HA 0.350 4.994 4.640 0.007 0.000 0.242 17 D C 0.967 177.264 176.300 -0.005 0.000 1.132 17 D CA 1.609 55.608 54.000 -0.003 0.000 0.907 17 D CB 1.165 41.964 40.800 -0.003 0.000 1.195 17 D HN 0.864 nan 8.370 nan 0.000 0.429 18 G N 0.104 108.898 108.800 -0.009 0.000 2.141 18 G HA2 -0.248 3.716 3.960 0.007 0.000 0.242 18 G HA3 -0.248 3.716 3.960 0.007 0.000 0.242 18 G C 0.344 175.232 174.900 -0.019 0.000 0.982 18 G CA 0.076 45.168 45.100 -0.014 0.000 0.662 18 G HN 0.482 nan 8.290 nan 0.000 0.527 19 V N 1.323 121.226 119.914 -0.018 0.000 2.673 19 V HA 0.159 4.283 4.120 0.007 0.000 0.303 19 V C 0.780 176.848 176.094 -0.043 0.000 1.046 19 V CA 0.168 62.454 62.300 -0.024 0.000 1.126 19 V CB 1.022 32.836 31.823 -0.014 0.000 0.934 19 V HN 0.434 nan 8.190 nan 0.000 0.487 20 N N 3.091 121.756 118.700 -0.059 0.000 2.400 20 N HA 0.453 5.197 4.740 0.007 0.000 0.288 20 N C -1.166 174.275 175.510 -0.115 0.000 1.024 20 N CA -0.462 52.530 53.050 -0.098 0.000 0.894 20 N CB 2.269 40.688 38.487 -0.114 0.000 1.173 20 N HN 0.375 nan 8.380 nan 0.000 0.487 21 V N 4.572 124.407 119.914 -0.131 0.000 2.313 21 V HA 0.424 4.547 4.120 0.007 0.000 0.278 21 V C 0.097 176.071 176.094 -0.200 0.000 1.017 21 V CA -0.520 61.701 62.300 -0.132 0.000 0.823 21 V CB 0.808 32.582 31.823 -0.082 0.000 1.010 21 V HN 0.518 nan 8.190 nan 0.000 0.443 22 I N 3.971 124.378 120.570 -0.271 0.000 2.354 22 I HA 0.536 4.710 4.170 0.007 0.000 0.292 22 I C 0.960 176.864 176.117 -0.355 0.000 0.989 22 I CA -0.355 60.681 61.300 -0.440 0.000 1.188 22 I CB 1.740 39.283 38.000 -0.763 0.000 1.342 22 I HN 0.654 nan 8.210 nan 0.000 0.457 23 G N 6.860 115.438 108.800 -0.370 0.000 2.333 23 G HA2 0.543 4.507 3.960 0.007 0.000 0.290 23 G HA3 0.543 4.507 3.960 0.007 0.000 0.290 23 G C -0.708 174.049 174.900 -0.239 0.000 1.150 23 G CA -0.327 44.593 45.100 -0.301 0.000 0.895 23 G HN 0.283 nan 8.290 nan 0.000 0.444 24 L N 1.905 123.161 121.223 0.055 0.000 2.325 24 L HA 0.412 4.756 4.340 0.007 0.000 0.279 24 L C 1.235 178.303 176.870 0.329 0.000 1.054 24 L CA -0.469 54.508 54.840 0.228 0.000 0.804 24 L CB 1.709 43.907 42.059 0.231 0.000 1.200 24 L HN 0.638 nan 8.230 nan 0.000 0.436 25 T N -0.067 114.696 114.554 0.349 0.000 2.901 25 T HA 0.277 4.631 4.350 0.007 0.000 0.301 25 T C 0.305 175.114 174.700 0.181 0.000 1.012 25 T CA -0.701 61.578 62.100 0.298 0.000 1.135 25 T CB 0.432 69.438 68.868 0.230 0.000 0.936 25 T HN 0.549 nan 8.240 nan 0.000 0.539 26 R N 1.597 122.178 120.500 0.135 0.000 2.590 26 R HA 0.498 4.842 4.340 0.007 0.000 0.274 26 R C 0.847 177.173 176.300 0.044 0.000 1.061 26 R CA 1.107 57.248 56.100 0.069 0.000 1.081 26 R CB -0.371 29.942 30.300 0.023 0.000 0.984 26 R HN 1.198 nan 8.270 nan 0.000 0.448 27 G N 1.183 110.001 108.800 0.030 0.000 2.352 27 G HA2 -0.063 3.901 3.960 0.007 0.000 0.324 27 G HA3 -0.063 3.901 3.960 0.007 0.000 0.324 27 G C 0.083 174.997 174.900 0.023 0.000 1.249 27 G CA -0.158 44.952 45.100 0.017 0.000 1.053 27 G HN 0.715 nan 8.290 nan 0.000 0.492 28 A N -0.722 122.109 122.820 0.018 0.000 2.067 28 A HA 0.347 4.671 4.320 0.007 0.000 0.219 28 A C 1.058 178.656 177.584 0.023 0.000 1.158 28 A CA 2.476 54.523 52.037 0.016 0.000 0.661 28 A CB -0.358 18.649 19.000 0.011 0.000 0.801 28 A HN 0.934 nan 8.150 nan 0.000 0.452 29 D N -1.057 119.362 120.400 0.032 0.000 2.229 29 D HA 0.467 5.111 4.640 0.007 0.000 0.249 29 D C -0.874 175.459 176.300 0.056 0.000 1.027 29 D CA 0.150 54.172 54.000 0.037 0.000 0.923 29 D CB 1.119 41.943 40.800 0.039 0.000 1.174 29 D HN -0.068 nan 8.370 nan 0.000 0.443 30 T N 3.645 118.231 114.554 0.053 0.000 3.064 30 T HA 0.376 4.729 4.350 0.007 0.000 0.367 30 T C -0.053 174.689 174.700 0.070 0.000 1.202 30 T CA -0.779 61.369 62.100 0.081 0.000 1.133 30 T CB 0.313 69.223 68.868 0.070 0.000 1.074 30 T HN 0.411 nan 8.240 nan 0.000 0.519 31 R N 0.945 121.512 120.500 0.112 0.000 3.029 31 R HA 0.742 5.086 4.340 0.007 0.000 0.239 31 R C -1.260 175.219 176.300 0.298 0.000 1.351 31 R CA -0.863 55.279 56.100 0.070 0.000 1.052 31 R CB 0.832 31.159 30.300 0.044 0.000 1.354 31 R HN 0.101 nan 8.270 nan 0.000 0.499 32 F N 1.395 121.372 119.950 0.045 0.000 2.394 32 F HA 0.283 4.814 4.527 0.007 0.000 0.340 32 F C 1.034 176.868 175.800 0.057 0.000 1.105 32 F CA -1.129 56.875 58.000 0.005 0.000 1.124 32 F CB 1.206 40.187 39.000 -0.031 0.000 1.145 32 F HN 0.812 nan 8.300 nan 0.000 0.505 33 H N -1.136 118.079 119.070 0.242 0.000 2.874 33 H HA 0.300 4.860 4.556 0.006 0.000 0.264 33 H C -0.475 174.975 175.328 0.202 0.000 1.007 33 H CA 0.033 56.190 56.048 0.181 0.000 1.207 33 H CB 0.309 30.157 29.762 0.144 0.000 1.487 33 H HN 0.563 nan 8.280 nan 0.000 0.505 34 H N -0.355 118.509 119.070 -0.344 0.000 3.112 34 H HA 0.472 5.031 4.556 0.006 0.000 0.347 34 H C -1.738 173.440 175.328 -0.250 0.000 1.188 34 H CA -0.716 55.216 56.048 -0.193 0.000 1.240 34 H CB 1.951 31.650 29.762 -0.106 0.000 1.920 34 H HN 0.158 nan 8.280 nan 0.000 0.535 35 S N 3.204 118.406 115.700 -0.829 0.000 2.596 35 S HA 0.329 4.803 4.470 0.007 0.000 0.318 35 S C -1.001 173.161 174.600 -0.729 0.000 1.097 35 S CA -0.682 57.149 58.200 -0.614 0.000 1.080 35 S CB 0.849 63.829 63.200 -0.367 0.000 0.991 35 S HN 0.623 nan 8.310 nan 0.000 0.471 36 E N 3.649 123.616 120.200 -0.389 0.000 2.167 36 E HA 0.325 4.679 4.350 0.007 0.000 0.284 36 E C -0.924 175.613 176.600 -0.105 0.000 1.016 36 E CA -0.263 56.053 56.400 -0.139 0.000 0.817 36 E CB 0.567 30.302 29.700 0.060 0.000 1.080 36 E HN 0.450 nan 8.360 nan 0.000 0.397 37 K N 4.156 124.509 120.400 -0.078 0.000 2.248 37 K HA 0.368 4.692 4.320 0.007 0.000 0.281 37 K C -0.651 175.934 176.600 -0.026 0.000 1.054 37 K CA -0.247 56.007 56.287 -0.055 0.000 0.903 37 K CB 0.751 33.222 32.500 -0.048 0.000 1.077 37 K HN 0.466 nan 8.250 nan 0.000 0.474 38 L N 3.045 124.253 121.223 -0.024 0.000 2.322 38 L HA 0.357 4.701 4.340 0.007 0.000 0.281 38 L C -0.161 176.704 176.870 -0.009 0.000 1.014 38 L CA -1.063 53.770 54.840 -0.012 0.000 0.815 38 L CB 1.524 43.578 42.059 -0.009 0.000 1.247 38 L HN 0.551 nan 8.230 nan 0.000 0.421 39 D N 1.947 122.344 120.400 -0.005 0.000 2.354 39 D HA 0.100 4.744 4.640 0.007 0.000 0.247 39 D C 0.028 176.328 176.300 0.000 0.000 1.138 39 D CA -0.389 53.609 54.000 -0.003 0.000 0.958 39 D CB 1.159 41.957 40.800 -0.002 0.000 1.144 39 D HN 0.300 nan 8.370 nan 0.000 0.458 40 K N -0.031 120.369 120.400 0.000 0.000 2.491 40 K HA 0.142 4.466 4.320 0.007 0.000 0.279 40 K C 0.933 177.535 176.600 0.002 0.000 1.026 40 K CA 0.886 57.174 56.287 0.002 0.000 1.070 40 K CB -0.011 32.490 32.500 0.000 0.000 0.887 40 K HN 0.612 nan 8.250 nan 0.000 0.481 41 G N 2.905 111.708 108.800 0.005 0.000 2.241 41 G HA2 -0.257 3.707 3.960 0.007 0.000 0.244 41 G HA3 -0.257 3.707 3.960 0.007 0.000 0.244 41 G C -0.225 174.679 174.900 0.008 0.000 0.998 41 G CA 0.121 45.223 45.100 0.004 0.000 0.621 41 G HN 0.678 nan 8.290 nan 0.000 0.519 42 E N 0.024 120.229 120.200 0.008 0.000 2.366 42 E HA 0.492 4.845 4.350 0.007 0.000 0.266 42 E C -0.261 176.348 176.600 0.015 0.000 1.051 42 E CA -0.209 56.195 56.400 0.008 0.000 0.884 42 E CB 1.992 31.694 29.700 0.004 0.000 1.006 42 E HN 0.138 nan 8.360 nan 0.000 0.417 43 V N 3.401 123.324 119.914 0.014 0.000 2.540 43 V HA 0.298 4.422 4.120 0.007 0.000 0.302 43 V C -0.807 175.292 176.094 0.008 0.000 1.035 43 V CA -0.806 61.507 62.300 0.021 0.000 0.873 43 V CB 1.579 33.419 31.823 0.029 0.000 0.992 43 V HN 0.413 nan 8.190 nan 0.000 0.428 44 L N 6.521 127.749 121.223 0.008 0.000 2.333 44 L HA 0.689 5.033 4.340 0.007 0.000 0.280 44 L C -0.770 176.098 176.870 -0.003 0.000 1.004 44 L CA 0.059 54.896 54.840 -0.005 0.000 0.820 44 L CB 1.486 43.542 42.059 -0.006 0.000 1.247 44 L HN 0.567 nan 8.230 nan 0.000 0.416 45 I N 5.406 125.962 120.570 -0.024 0.000 2.354 45 I HA 0.713 4.887 4.170 0.007 0.000 0.286 45 I C -0.220 175.872 176.117 -0.041 0.000 1.007 45 I CA -0.335 60.949 61.300 -0.027 0.000 1.167 45 I CB 1.541 39.461 38.000 -0.132 0.000 1.320 45 I HN 0.748 nan 8.210 nan 0.000 0.458 46 A N 6.058 128.879 122.820 0.001 0.000 2.374 46 A HA 0.651 4.975 4.320 0.007 0.000 0.305 46 A C -0.688 176.868 177.584 -0.046 0.000 1.053 46 A CA -0.607 51.405 52.037 -0.041 0.000 0.726 46 A CB 1.291 20.248 19.000 -0.072 0.000 1.229 46 A HN 0.678 nan 8.150 nan 0.000 0.431 47 Q N 0.467 120.250 119.800 -0.029 0.000 2.256 47 Q HA 0.480 4.824 4.340 0.007 0.000 0.232 47 Q C -1.104 174.814 176.000 -0.137 0.000 0.965 47 Q CA -0.249 55.551 55.803 -0.004 0.000 0.908 47 Q CB 0.913 29.697 28.738 0.076 0.000 1.209 47 Q HN 0.653 nan 8.270 nan 0.000 0.489 48 F N 0.666 120.669 119.950 0.087 0.000 2.418 48 F HA 0.255 4.785 4.527 0.005 0.000 0.341 48 F C 0.988 176.827 175.800 0.065 0.000 1.120 48 F CA 0.159 58.200 58.000 0.069 0.000 1.232 48 F CB 1.048 40.075 39.000 0.046 0.000 1.175 48 F HN 0.516 nan 8.300 nan 0.000 0.569 49 T N -2.191 112.522 114.554 0.265 0.000 2.671 49 T HA 0.239 4.593 4.350 0.007 0.000 0.300 49 T C 0.661 175.414 174.700 0.090 0.000 1.238 49 T CA -0.696 61.495 62.100 0.153 0.000 1.020 49 T CB 1.286 70.240 68.868 0.143 0.000 1.503 49 T HN 0.644 nan 8.240 nan 0.000 0.497 50 E N -0.185 120.025 120.200 0.016 0.000 2.130 50 E HA -0.256 4.098 4.350 0.007 0.000 0.196 50 E C 1.289 177.717 176.600 -0.287 0.000 0.998 50 E CA 1.834 58.143 56.400 -0.152 0.000 0.806 50 E CB -0.225 29.331 29.700 -0.241 0.000 0.738 50 E HN 0.765 nan 8.360 nan 0.000 0.459 51 H N -1.495 117.565 119.070 -0.017 0.000 2.592 51 H HA 0.204 4.764 4.556 0.006 0.000 0.265 51 H C -0.330 175.001 175.328 0.005 0.000 0.955 51 H CA 0.808 56.801 56.048 -0.092 0.000 1.175 51 H CB 0.958 30.551 29.762 -0.281 0.000 1.433 51 H HN -0.100 nan 8.280 nan 0.000 0.537 52 T N -0.162 114.526 114.554 0.224 0.000 2.864 52 T HA 0.204 4.558 4.350 0.007 0.000 0.299 52 T C 0.456 175.368 174.700 0.354 0.000 1.011 52 T CA -0.486 61.817 62.100 0.340 0.000 0.975 52 T CB 1.349 70.431 68.868 0.356 0.000 0.962 52 T HN 0.278 nan 8.240 nan 0.000 0.448 53 S N 0.976 116.857 115.700 0.302 0.000 2.603 53 S HA 0.672 5.146 4.470 0.007 0.000 0.232 53 S C 0.447 175.179 174.600 0.220 0.000 1.016 53 S CA -0.265 58.061 58.200 0.210 0.000 0.976 53 S CB 0.492 63.732 63.200 0.067 0.000 0.921 53 S HN 0.894 nan 8.310 nan 0.000 0.516 54 A N 0.824 123.862 122.820 0.363 0.000 2.589 54 A HA 0.769 5.093 4.320 0.007 0.000 0.296 54 A C -1.505 176.236 177.584 0.263 0.000 1.062 54 A CA -0.744 51.501 52.037 0.347 0.000 0.686 54 A CB 0.976 20.087 19.000 0.184 0.000 1.282 54 A HN 0.380 nan 8.150 nan 0.000 0.404 55 I N 1.265 121.956 120.570 0.202 0.000 2.533 55 I HA 0.450 4.624 4.170 0.007 0.000 0.290 55 I C -0.267 175.853 176.117 0.006 0.000 1.056 55 I CA -0.525 60.795 61.300 0.032 0.000 1.057 55 I CB 2.290 40.252 38.000 -0.062 0.000 1.240 55 I HN 0.675 nan 8.210 nan 0.000 0.423 56 K N 5.694 126.052 120.400 -0.070 0.000 2.292 56 K HA 0.707 5.030 4.320 0.007 0.000 0.257 56 K C -1.595 174.948 176.600 -0.094 0.000 0.940 56 K CA -0.533 55.716 56.287 -0.063 0.000 0.811 56 K CB 2.112 34.572 32.500 -0.067 0.000 1.120 56 K HN 0.407 nan 8.250 nan 0.000 0.428 57 V N 4.723 124.604 119.914 -0.055 0.000 2.378 57 V HA 0.414 4.537 4.120 0.007 0.000 0.288 57 V C -0.297 175.774 176.094 -0.039 0.000 1.016 57 V CA -0.857 61.409 62.300 -0.057 0.000 0.840 57 V CB 1.245 33.043 31.823 -0.041 0.000 0.994 57 V HN 0.735 nan 8.190 nan 0.000 0.431 58 R N 3.190 123.662 120.500 -0.047 0.000 2.393 58 R HA 0.726 5.070 4.340 0.007 0.000 0.310 58 R C 0.191 176.478 176.300 -0.020 0.000 0.968 58 R CA 0.609 56.693 56.100 -0.026 0.000 0.867 58 R CB 1.539 31.821 30.300 -0.029 0.000 1.124 58 R HN 1.156 nan 8.270 nan 0.000 0.450 59 G N 2.505 111.301 108.800 -0.007 0.000 2.570 59 G HA2 -0.171 3.793 3.960 0.007 0.000 0.686 59 G HA3 -0.171 3.793 3.960 0.007 0.000 0.686 59 G C -1.395 173.508 174.900 0.005 0.000 1.257 59 G CA -0.907 44.192 45.100 -0.003 0.000 0.846 59 G HN 0.575 nan 8.290 nan 0.000 0.627 60 K N 0.393 120.799 120.400 0.010 0.000 2.349 60 K HA 0.595 4.919 4.320 0.007 0.000 0.289 60 K C 0.292 176.910 176.600 0.031 0.000 1.064 60 K CA 0.471 56.771 56.287 0.021 0.000 0.947 60 K CB 0.183 32.695 32.500 0.020 0.000 1.007 60 K HN 1.503 nan 8.250 nan 0.000 0.478 61 A N 4.232 127.079 122.820 0.044 0.000 2.594 61 A HA 0.318 4.641 4.320 0.007 0.000 0.295 61 A C -2.155 175.498 177.584 0.115 0.000 1.071 61 A CA -0.755 51.321 52.037 0.065 0.000 0.685 61 A CB 0.837 19.856 19.000 0.032 0.000 1.285 61 A HN 0.707 nan 8.150 nan 0.000 0.405 62 Y N 1.414 121.714 120.300 -0.000 0.000 2.328 62 Y HA 0.734 5.287 4.550 0.005 0.000 0.337 62 Y C -0.734 175.169 175.900 0.005 0.000 1.008 62 Y CA -0.674 57.428 58.100 0.003 0.000 1.129 62 Y CB 0.813 39.275 38.460 0.004 0.000 1.185 62 Y HN 0.529 nan 8.280 nan 0.000 0.476 63 I N 6.259 126.538 120.570 -0.484 0.000 2.498 63 I HA 0.345 4.519 4.170 0.007 0.000 0.290 63 I C -1.022 174.806 176.117 -0.481 0.000 1.032 63 I CA -0.800 60.295 61.300 -0.341 0.000 1.073 63 I CB 2.078 39.974 38.000 -0.174 0.000 1.251 63 I HN 0.527 nan 8.210 nan 0.000 0.426 64 Q N 4.388 123.998 119.800 -0.316 0.000 2.333 64 Q HA 0.624 4.968 4.340 0.007 0.000 0.267 64 Q C -0.488 175.414 176.000 -0.163 0.000 1.012 64 Q CA -0.740 54.923 55.803 -0.234 0.000 0.824 64 Q CB 2.787 31.448 28.738 -0.129 0.000 1.290 64 Q HN 0.780 nan 8.270 nan 0.000 0.449 65 T N -2.486 111.968 114.554 -0.166 0.000 2.716 65 T HA 0.346 4.700 4.350 0.007 0.000 0.286 65 T C 0.628 175.178 174.700 -0.250 0.000 1.052 65 T CA -0.888 61.082 62.100 -0.216 0.000 1.024 65 T CB 1.404 70.167 68.868 -0.174 0.000 1.349 65 T HN 0.683 nan 8.240 nan 0.000 0.525 66 R N -0.444 119.828 120.500 -0.380 0.000 2.159 66 R HA -0.113 4.231 4.340 0.007 0.000 0.237 66 R C 1.029 177.176 176.300 -0.255 0.000 1.131 66 R CA 1.436 57.313 56.100 -0.372 0.000 0.982 66 R CB -0.384 29.618 30.300 -0.496 0.000 0.868 66 R HN 0.685 nan 8.270 nan 0.000 0.453 67 H N -0.985 118.048 119.070 -0.062 0.000 2.529 67 H HA 0.341 4.900 4.556 0.004 0.000 0.277 67 H C 0.805 176.108 175.328 -0.041 0.000 1.004 67 H CA 0.755 56.778 56.048 -0.043 0.000 1.167 67 H CB 0.776 30.519 29.762 -0.033 0.000 1.445 67 H HN 0.490 nan 8.280 nan 0.000 0.554 68 G N 0.057 108.869 108.800 0.020 0.000 2.316 68 G HA2 0.005 3.969 3.960 0.007 0.000 0.349 68 G HA3 0.005 3.969 3.960 0.007 0.000 0.349 68 G C -0.984 173.885 174.900 -0.053 0.000 1.274 68 G CA -0.443 44.657 45.100 0.001 0.000 1.018 68 G HN 0.357 nan 8.290 nan 0.000 0.486 69 V N -1.638 118.243 119.914 -0.054 0.000 2.667 69 V HA 0.956 5.080 4.120 0.007 0.000 0.308 69 V C 0.100 176.133 176.094 -0.103 0.000 1.048 69 V CA -0.739 61.474 62.300 -0.144 0.000 0.928 69 V CB 1.566 33.323 31.823 -0.109 0.000 1.004 69 V HN 1.650 nan 8.190 nan 0.000 0.444 70 I N 1.046 121.513 120.570 -0.172 0.000 2.984 70 I HA 0.574 4.748 4.170 0.007 0.000 0.303 70 I C -1.045 175.022 176.117 -0.083 0.000 1.381 70 I CA -0.320 60.932 61.300 -0.079 0.000 0.988 70 I CB 2.563 40.534 38.000 -0.049 0.000 1.307 70 I HN 0.886 nan 8.210 nan 0.000 0.460 71 E N 3.334 123.534 120.200 0.000 0.000 2.199 71 E HA 0.417 4.771 4.350 0.007 0.000 0.265 71 E C -1.027 175.586 176.600 0.022 0.000 0.882 71 E CA -0.654 55.769 56.400 0.038 0.000 0.759 71 E CB 1.860 31.617 29.700 0.096 0.000 1.148 71 E HN 0.597 nan 8.360 nan 0.000 0.412 72 S N 2.678 118.388 115.700 0.017 0.000 2.601 72 S HA 0.359 4.833 4.470 0.007 0.000 0.271 72 S C -0.063 174.550 174.600 0.021 0.000 1.305 72 S CA -0.779 57.429 58.200 0.013 0.000 1.022 72 S CB 1.346 64.549 63.200 0.004 0.000 0.940 72 S HN 0.430 nan 8.310 nan 0.000 0.525 73 E N 0.010 120.220 120.200 0.017 0.000 2.248 73 E HA 0.569 4.923 4.350 0.007 0.000 0.267 73 E C 0.158 176.766 176.600 0.013 0.000 0.877 73 E CA -0.944 55.466 56.400 0.017 0.000 0.759 73 E CB 1.964 31.674 29.700 0.017 0.000 1.182 73 E HN 0.778 nan 8.360 nan 0.000 0.418 74 G N 0.000 108.807 108.800 0.011 0.000 5.446 74 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 74 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 74 G CA 0.000 45.105 45.100 0.009 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925