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 1nb3_1_J DATA FIRST_RESID 6 DATA SEQUENCE MIPGGLSEAK PATPEIQEIV DKVKPQLEEK TNETYXXGKL EAVQYKTQVV DATA SEQUENCE AGTNYYIKVR AGDXXXXXXX XXXXXXXXXX XXXXXXNKYM HLKVFKLPGN DATA SEQUENCE EDLVLTGYQD KNKDDELTGF 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.281 176.300 -0.032 0.000 1.140 6 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 6 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 7 I N 0.842 121.393 120.570 -0.032 0.000 2.677 7 I HA 0.864 5.034 4.170 -0.000 0.000 0.305 7 I C -2.138 173.964 176.117 -0.025 0.000 0.988 7 I CA -1.839 59.446 61.300 -0.026 0.000 1.260 7 I CB 1.106 39.091 38.000 -0.026 0.000 1.410 7 I HN 0.369 nan 8.210 nan 0.000 0.523 8 P HA 0.209 nan 4.420 nan 0.000 0.269 8 P C 0.571 177.861 177.300 -0.016 0.000 1.215 8 P CA 0.741 63.831 63.100 -0.016 0.000 0.780 8 P CB 0.760 32.453 31.700 -0.012 0.000 0.898 9 G N 0.822 109.615 108.800 -0.013 0.000 2.196 9 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.268 9 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.268 9 G C 0.796 175.687 174.900 -0.015 0.000 0.975 9 G CA 0.319 45.414 45.100 -0.008 0.000 0.648 9 G HN 0.874 nan 8.290 nan 0.000 0.538 10 G N -0.856 107.927 108.800 -0.028 0.000 2.441 10 G HA2 0.539 4.499 3.960 -0.000 0.000 0.258 10 G HA3 0.539 4.499 3.960 -0.000 0.000 0.258 10 G C 0.053 174.921 174.900 -0.054 0.000 1.487 10 G CA -0.168 44.906 45.100 -0.045 0.000 1.058 10 G HN 0.851 nan 8.290 nan 0.000 0.552 11 L N 0.614 121.788 121.223 -0.081 0.000 2.439 11 L HA 0.291 4.631 4.340 -0.000 0.000 0.270 11 L C 0.457 177.266 176.870 -0.101 0.000 0.972 11 L CA -0.740 54.044 54.840 -0.093 0.000 0.836 11 L CB 1.923 43.872 42.059 -0.184 0.000 1.255 11 L HN 0.710 nan 8.230 nan 0.000 0.404 12 S N 0.782 116.422 115.700 -0.099 0.000 2.553 12 S HA 0.010 4.480 4.470 -0.000 0.000 0.271 12 S C 0.043 174.562 174.600 -0.135 0.000 1.362 12 S CA -0.332 57.798 58.200 -0.116 0.000 1.010 12 S CB 1.028 64.143 63.200 -0.141 0.000 0.865 12 S HN 0.666 nan 8.310 nan 0.000 0.543 13 E N 0.558 120.685 120.200 -0.121 0.000 2.422 13 E HA 0.416 4.766 4.350 -0.000 0.000 0.260 13 E C 0.190 176.693 176.600 -0.162 0.000 1.108 13 E CA 0.184 56.514 56.400 -0.118 0.000 0.943 13 E CB 0.321 29.968 29.700 -0.089 0.000 0.961 13 E HN 0.897 nan 8.360 nan 0.000 0.443 14 A N 3.334 126.069 122.820 -0.141 0.000 2.488 14 A HA 0.244 4.564 4.320 -0.000 0.000 0.249 14 A C -0.665 176.818 177.584 -0.168 0.000 1.083 14 A CA 0.023 51.963 52.037 -0.161 0.000 0.768 14 A CB 0.073 19.016 19.000 -0.095 0.000 1.017 14 A HN 0.507 nan 8.150 nan 0.000 0.496 15 K N 3.283 123.522 120.400 -0.270 0.000 2.259 15 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 15 K C -3.000 173.610 176.600 0.016 0.000 0.936 15 K CA -1.831 54.350 56.287 -0.177 0.000 0.810 15 K CB 1.378 33.671 32.500 -0.345 0.000 1.143 15 K HN 0.326 nan 8.250 nan 0.000 0.427 16 P HA 0.031 nan 4.420 nan 0.000 0.272 16 P C -0.907 176.551 177.300 0.263 0.000 1.223 16 P CA -0.345 62.843 63.100 0.146 0.000 0.784 16 P CB 0.684 32.441 31.700 0.094 0.000 0.923 17 A N 2.187 125.143 122.820 0.227 0.000 2.511 17 A HA 0.446 4.766 4.320 -0.000 0.000 0.242 17 A C 0.677 178.308 177.584 0.078 0.000 1.069 17 A CA 0.510 52.643 52.037 0.160 0.000 0.763 17 A CB -0.656 18.402 19.000 0.097 0.000 1.001 17 A HN 0.625 nan 8.150 nan 0.000 0.498 18 T N -0.186 114.364 114.554 -0.006 0.000 2.927 18 T HA 0.634 4.984 4.350 -0.000 0.000 0.286 18 T C -2.254 172.407 174.700 -0.064 0.000 1.040 18 T CA -1.658 60.431 62.100 -0.018 0.000 1.010 18 T CB 1.326 70.186 68.868 -0.014 0.000 1.177 18 T HN 0.206 nan 8.240 nan 0.000 0.546 19 P HA -0.037 nan 4.420 nan 0.000 0.217 19 P C 1.488 178.731 177.300 -0.094 0.000 1.150 19 P CA 0.881 63.946 63.100 -0.059 0.000 0.832 19 P CB 0.106 31.783 31.700 -0.038 0.000 0.787 20 E N -0.418 119.715 120.200 -0.111 0.000 2.085 20 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 20 E C 1.812 178.281 176.600 -0.218 0.000 0.994 20 E CA 1.123 57.436 56.400 -0.144 0.000 0.801 20 E CB -0.258 29.363 29.700 -0.132 0.000 0.743 20 E HN 0.035 nan 8.360 nan 0.000 0.453 21 I N 1.141 121.550 120.570 -0.269 0.000 2.179 21 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 21 I C 2.626 178.616 176.117 -0.213 0.000 1.088 21 I CA 1.300 62.402 61.300 -0.330 0.000 1.357 21 I CB -1.449 36.301 38.000 -0.417 0.000 1.051 21 I HN 0.221 nan 8.210 nan 0.000 0.409 22 Q N 1.122 120.839 119.800 -0.139 0.000 2.096 22 Q HA -0.236 4.103 4.340 -0.000 0.000 0.204 22 Q C 2.228 178.167 176.000 -0.101 0.000 0.982 22 Q CA 1.889 57.636 55.803 -0.093 0.000 0.850 22 Q CB -0.276 28.426 28.738 -0.061 0.000 0.901 22 Q HN 0.446 nan 8.270 nan 0.000 0.422 23 E N 0.041 120.173 120.200 -0.113 0.000 2.038 23 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 23 E C 1.983 178.503 176.600 -0.132 0.000 1.000 23 E CA 1.678 58.014 56.400 -0.107 0.000 0.803 23 E CB -0.295 29.340 29.700 -0.108 0.000 0.750 23 E HN 0.556 nan 8.360 nan 0.000 0.448 24 I N 0.650 121.103 120.570 -0.194 0.000 2.151 24 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 24 I C 2.614 178.629 176.117 -0.170 0.000 1.080 24 I CA 1.084 62.239 61.300 -0.241 0.000 1.339 24 I CB -0.362 37.381 38.000 -0.429 0.000 1.039 24 I HN 0.029 nan 8.210 nan 0.000 0.409 25 V N 0.750 120.578 119.914 -0.143 0.000 2.237 25 V HA -0.309 3.811 4.120 -0.000 0.000 0.245 25 V C 2.152 178.200 176.094 -0.076 0.000 1.046 25 V CA 2.165 64.409 62.300 -0.093 0.000 1.007 25 V CB -0.733 31.048 31.823 -0.070 0.000 0.638 25 V HN 0.394 nan 8.190 nan 0.000 0.445 26 D N 0.225 120.582 120.400 -0.071 0.000 2.177 26 D HA -0.249 4.391 4.640 -0.000 0.000 0.189 26 D C 2.166 178.435 176.300 -0.052 0.000 1.002 26 D CA 1.731 55.699 54.000 -0.054 0.000 0.845 26 D CB -0.379 40.391 40.800 -0.051 0.000 0.960 26 D HN 0.335 nan 8.370 nan 0.000 0.447 27 K N -0.228 120.134 120.400 -0.064 0.000 2.360 27 K HA -0.062 4.258 4.320 -0.000 0.000 0.201 27 K C 1.835 178.407 176.600 -0.046 0.000 1.046 27 K CA 0.257 56.510 56.287 -0.056 0.000 0.940 27 K CB 0.081 32.540 32.500 -0.070 0.000 0.748 27 K HN -0.016 nan 8.250 nan 0.000 0.465 28 V N -0.023 119.859 119.914 -0.053 0.000 3.263 28 V HA -0.086 4.034 4.120 -0.000 0.000 0.248 28 V C 1.908 177.982 176.094 -0.034 0.000 1.145 28 V CA 0.686 62.963 62.300 -0.038 0.000 1.107 28 V CB 0.110 31.907 31.823 -0.043 0.000 0.797 28 V HN 0.258 nan 8.190 nan 0.000 0.467 29 K N 1.652 122.026 120.400 -0.043 0.000 2.097 29 K HA -0.223 4.097 4.320 -0.000 0.000 0.214 29 K C -0.505 176.092 176.600 -0.005 0.000 1.052 29 K CA 2.545 58.807 56.287 -0.042 0.000 0.932 29 K CB -1.111 31.373 32.500 -0.026 0.000 0.716 29 K HN 0.430 nan 8.250 nan 0.000 0.455 30 P HA -0.115 nan 4.420 nan 0.000 0.229 30 P C 0.774 178.079 177.300 0.008 0.000 1.160 30 P CA 1.208 64.317 63.100 0.015 0.000 0.777 30 P CB 0.123 31.827 31.700 0.008 0.000 0.814 31 Q N -0.562 119.237 119.800 -0.001 0.000 2.137 31 Q HA -0.010 4.330 4.340 -0.000 0.000 0.198 31 Q C 2.270 178.257 176.000 -0.022 0.000 0.960 31 Q CA 0.605 56.411 55.803 0.004 0.000 0.847 31 Q CB -0.423 28.325 28.738 0.017 0.000 0.915 31 Q HN 0.215 nan 8.270 nan 0.000 0.448 32 L N 0.757 121.945 121.223 -0.059 0.000 2.027 32 L HA -0.220 4.120 4.340 -0.000 0.000 0.206 32 L C 1.826 178.649 176.870 -0.078 0.000 1.074 32 L CA 1.570 56.309 54.840 -0.168 0.000 0.745 32 L CB -0.122 41.809 42.059 -0.214 0.000 0.898 32 L HN 0.279 nan 8.230 nan 0.000 0.433 33 E N 0.065 120.298 120.200 0.054 0.000 2.051 33 E HA -0.314 4.036 4.350 -0.000 0.000 0.192 33 E C 1.781 178.386 176.600 0.008 0.000 0.991 33 E CA 1.577 58.024 56.400 0.079 0.000 0.799 33 E CB -0.181 29.569 29.700 0.082 0.000 0.748 33 E HN 0.629 nan 8.360 nan 0.000 0.449 34 E N 1.413 121.617 120.200 0.005 0.000 2.472 34 E HA -0.153 4.197 4.350 -0.000 0.000 0.200 34 E C 1.478 178.083 176.600 0.008 0.000 1.046 34 E CA 1.103 57.506 56.400 0.004 0.000 0.871 34 E CB 0.093 29.799 29.700 0.009 0.000 0.806 34 E HN 0.101 nan 8.360 nan 0.000 0.533 35 K N -0.613 119.785 120.400 -0.003 0.000 2.262 35 K HA 0.052 4.372 4.320 -0.000 0.000 0.200 35 K C 2.056 178.670 176.600 0.024 0.000 1.058 35 K CA 1.238 57.536 56.287 0.020 0.000 0.974 35 K CB 0.372 32.883 32.500 0.018 0.000 0.910 35 K HN 0.290 nan 8.250 nan 0.000 0.484 36 T N -1.841 112.699 114.554 -0.022 0.000 3.040 36 T HA 0.037 4.387 4.350 -0.000 0.000 0.252 36 T C 0.937 175.631 174.700 -0.010 0.000 1.064 36 T CA 0.580 62.682 62.100 0.003 0.000 1.110 36 T CB 0.080 68.942 68.868 -0.010 0.000 0.921 36 T HN 0.130 nan 8.240 nan 0.000 0.480 37 N N 0.909 119.592 118.700 -0.028 0.000 2.965 37 N HA -0.162 4.578 4.740 -0.000 0.000 0.232 37 N C -0.616 174.829 175.510 -0.108 0.000 0.913 37 N CA 1.085 54.106 53.050 -0.049 0.000 0.981 37 N CB -1.537 36.930 38.487 -0.032 0.000 1.077 37 N HN 0.799 nan 8.380 nan 0.000 0.589 38 E N -0.291 119.805 120.200 -0.174 0.000 2.371 38 E HA 0.352 4.702 4.350 -0.000 0.000 0.257 38 E C -0.268 176.007 176.600 -0.541 0.000 1.134 38 E CA 0.063 56.230 56.400 -0.387 0.000 0.919 38 E CB 0.758 30.131 29.700 -0.546 0.000 1.025 38 E HN 0.105 nan 8.360 nan 0.000 0.438 39 T N 1.492 115.683 114.554 -0.604 0.000 2.847 39 T HA 0.387 4.737 4.350 -0.000 0.000 0.291 39 T C -1.374 173.056 174.700 -0.449 0.000 0.998 39 T CA -0.471 61.380 62.100 -0.415 0.000 0.967 39 T CB 0.101 68.860 68.868 -0.181 0.000 0.954 39 T HN 0.264 nan 8.240 nan 0.000 0.441 44 K N 0.854 121.284 120.400 0.050 0.000 2.635 44 K HA 0.465 4.785 4.320 -0.000 0.000 0.266 44 K C -1.470 175.126 176.600 -0.007 0.000 1.033 44 K CA -0.724 55.572 56.287 0.016 0.000 0.919 44 K CB 0.997 33.498 32.500 0.001 0.000 1.289 44 K HN 0.128 nan 8.250 nan 0.000 0.463 45 L N 2.808 124.017 121.223 -0.024 0.000 2.270 45 L HA 0.286 4.626 4.340 -0.000 0.000 0.286 45 L C 0.103 176.952 176.870 -0.035 0.000 1.059 45 L CA -0.444 54.362 54.840 -0.056 0.000 0.839 45 L CB 0.926 42.926 42.059 -0.099 0.000 1.221 45 L HN 0.735 nan 8.230 nan 0.000 0.431 46 E N 3.569 123.752 120.200 -0.028 0.000 2.052 46 E HA 0.380 4.730 4.350 -0.000 0.000 0.283 46 E C -0.118 176.498 176.600 0.027 0.000 1.071 46 E CA -0.671 55.726 56.400 -0.006 0.000 0.851 46 E CB 1.109 30.805 29.700 -0.008 0.000 1.066 46 E HN 0.659 nan 8.360 nan 0.000 0.396 47 A N 4.015 126.850 122.820 0.024 0.000 2.524 47 A HA 0.082 4.402 4.320 -0.000 0.000 0.250 47 A C 0.597 178.236 177.584 0.091 0.000 1.078 47 A CA -0.223 51.844 52.037 0.051 0.000 0.761 47 A CB 1.011 20.016 19.000 0.009 0.000 1.012 47 A HN 0.647 nan 8.150 nan 0.000 0.500 48 V N 2.209 122.209 119.914 0.143 0.000 3.219 48 V HA 0.146 4.266 4.120 -0.000 0.000 0.240 48 V C 0.815 177.004 176.094 0.158 0.000 1.222 48 V CA 1.386 63.781 62.300 0.159 0.000 1.181 48 V CB 0.111 32.070 31.823 0.227 0.000 0.941 48 V HN 0.947 nan 8.190 nan 0.000 0.471 49 Q N -1.095 118.813 119.800 0.180 0.000 2.553 49 Q HA 0.564 4.904 4.340 -0.000 0.000 0.293 49 Q C -1.797 174.375 176.000 0.286 0.000 1.038 49 Q CA -0.664 55.251 55.803 0.187 0.000 0.777 49 Q CB 2.978 31.779 28.738 0.103 0.000 1.487 49 Q HN 0.415 nan 8.270 nan 0.000 0.426 50 Y N -1.930 118.404 120.300 0.057 0.000 2.689 50 Y HA 0.749 5.299 4.550 -0.000 0.000 0.333 50 Y C -2.013 173.928 175.900 0.067 0.000 1.208 50 Y CA -0.981 57.169 58.100 0.084 0.000 1.055 50 Y CB 1.751 40.285 38.460 0.123 0.000 1.304 50 Y HN 0.496 nan 8.280 nan 0.000 0.455 51 K N 1.196 121.648 120.400 0.087 0.000 2.523 51 K HA 0.617 4.937 4.320 -0.000 0.000 0.257 51 K C -1.468 175.185 176.600 0.088 0.000 0.932 51 K CA -0.765 55.473 56.287 -0.082 0.000 0.812 51 K CB 2.690 35.170 32.500 -0.033 0.000 1.326 51 K HN 0.906 nan 8.250 nan 0.000 0.433 52 T N 1.007 115.529 114.554 -0.053 0.000 2.937 52 T HA 0.455 4.805 4.350 -0.000 0.000 0.283 52 T C -1.081 173.594 174.700 -0.043 0.000 1.012 52 T CA -0.862 61.182 62.100 -0.094 0.000 0.997 52 T CB 1.516 70.303 68.868 -0.136 0.000 1.136 52 T HN 0.557 nan 8.240 nan 0.000 0.551 53 Q N 0.740 120.491 119.800 -0.081 0.000 2.443 53 Q HA 0.394 4.734 4.340 -0.000 0.000 0.241 53 Q C -1.875 174.102 176.000 -0.039 0.000 0.880 53 Q CA -0.521 55.274 55.803 -0.013 0.000 0.974 53 Q CB 1.195 29.998 28.738 0.108 0.000 1.482 53 Q HN 0.523 nan 8.270 nan 0.000 0.448 54 V N 3.879 123.774 119.914 -0.031 0.000 2.655 54 V HA 0.435 4.555 4.120 -0.000 0.000 0.300 54 V C 0.662 176.765 176.094 0.014 0.000 1.044 54 V CA 0.268 62.556 62.300 -0.020 0.000 1.095 54 V CB 0.373 32.187 31.823 -0.015 0.000 0.952 54 V HN 0.627 nan 8.190 nan 0.000 0.485 55 V N 1.344 121.281 119.914 0.037 0.000 3.076 55 V HA 0.815 4.935 4.120 -0.000 0.000 0.311 55 V C 0.512 176.658 176.094 0.086 0.000 1.461 55 V CA -0.652 61.691 62.300 0.071 0.000 1.029 55 V CB 1.291 33.185 31.823 0.118 0.000 1.061 55 V HN 0.879 nan 8.190 nan 0.000 0.474 56 A N -0.032 122.854 122.820 0.110 0.000 2.711 56 A HA 0.719 5.039 4.320 -0.000 0.000 0.242 56 A C 0.959 178.656 177.584 0.189 0.000 1.607 56 A CA 1.069 53.175 52.037 0.115 0.000 1.370 56 A CB -1.679 17.381 19.000 0.099 0.000 0.934 56 A HN 2.413 nan 8.150 nan 0.000 0.628 57 G N -1.264 107.619 108.800 0.138 0.000 2.553 57 G HA2 0.407 4.367 3.960 -0.000 0.000 0.106 57 G HA3 0.407 4.367 3.960 -0.000 0.000 0.106 57 G C -0.675 174.228 174.900 0.004 0.000 1.126 57 G CA 0.183 45.314 45.100 0.050 0.000 1.075 57 G HN 0.770 nan 8.290 nan 0.000 0.472 58 T N 1.301 115.821 114.554 -0.057 0.000 3.041 58 T HA 0.607 4.957 4.350 -0.000 0.000 0.321 58 T C -1.409 173.262 174.700 -0.049 0.000 1.184 58 T CA -0.809 61.230 62.100 -0.101 0.000 1.050 58 T CB 1.769 70.496 68.868 -0.235 0.000 1.159 58 T HN 0.533 nan 8.240 nan 0.000 0.469 59 N N 1.154 119.809 118.700 -0.076 0.000 2.417 59 N HA 0.558 5.298 4.740 -0.000 0.000 0.300 59 N C -1.394 173.961 175.510 -0.258 0.000 1.102 59 N CA -0.491 52.511 53.050 -0.080 0.000 0.886 59 N CB 1.158 39.568 38.487 -0.128 0.000 1.203 59 N HN 0.559 nan 8.380 nan 0.000 0.496 60 Y N 0.623 120.760 120.300 -0.272 0.000 2.393 60 Y HA 0.368 4.918 4.550 -0.000 0.000 0.341 60 Y C -0.660 174.983 175.900 -0.428 0.000 0.988 60 Y CA -0.741 57.248 58.100 -0.184 0.000 1.078 60 Y CB 1.385 39.802 38.460 -0.073 0.000 1.203 60 Y HN 0.401 nan 8.280 nan 0.000 0.453 61 Y N 3.950 124.329 120.300 0.132 0.000 2.402 61 Y HA 0.501 5.051 4.550 -0.000 0.000 0.332 61 Y C -0.458 175.499 175.900 0.095 0.000 0.960 61 Y CA -0.744 57.357 58.100 0.002 0.000 1.228 61 Y CB 0.764 39.120 38.460 -0.172 0.000 1.120 61 Y HN 0.355 nan 8.280 nan 0.000 0.491 62 I N 3.797 124.486 120.570 0.197 0.000 2.330 62 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 62 I C -0.280 175.956 176.117 0.198 0.000 1.001 62 I CA -1.075 60.339 61.300 0.190 0.000 1.193 62 I CB 1.481 39.556 38.000 0.126 0.000 1.345 62 I HN 0.384 nan 8.210 nan 0.000 0.461 63 K N 6.400 126.915 120.400 0.192 0.000 2.262 63 K HA 0.375 4.695 4.320 -0.000 0.000 0.288 63 K C -1.148 175.627 176.600 0.292 0.000 1.090 63 K CA -0.174 56.292 56.287 0.298 0.000 0.918 63 K CB 0.565 33.196 32.500 0.219 0.000 1.139 63 K HN 0.449 nan 8.250 nan 0.000 0.462 64 V N 5.307 125.397 119.914 0.294 0.000 2.435 64 V HA 0.393 4.513 4.120 -0.000 0.000 0.290 64 V C 0.019 176.213 176.094 0.167 0.000 1.030 64 V CA -0.820 61.588 62.300 0.180 0.000 0.881 64 V CB 1.468 33.339 31.823 0.081 0.000 0.983 64 V HN 0.749 nan 8.190 nan 0.000 0.445 65 R N 3.259 123.784 120.500 0.041 0.000 2.540 65 R HA 0.847 5.187 4.340 -0.000 0.000 0.287 65 R C -0.754 175.430 176.300 -0.193 0.000 0.980 65 R CA -0.176 55.776 56.100 -0.247 0.000 0.966 65 R CB 1.728 31.828 30.300 -0.334 0.000 1.106 65 R HN 0.820 nan 8.270 nan 0.000 0.480 66 A N 1.533 124.207 122.820 -0.244 0.000 2.594 66 A HA 0.545 4.865 4.320 -0.000 0.000 0.296 66 A C 0.207 177.739 177.584 -0.087 0.000 1.061 66 A CA -0.014 51.955 52.037 -0.113 0.000 0.689 66 A CB 1.160 20.128 19.000 -0.053 0.000 1.280 66 A HN 0.942 nan 8.150 nan 0.000 0.406 67 G N 1.712 110.494 108.800 -0.032 0.000 3.099 67 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.331 67 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.331 67 G C 0.108 174.980 174.900 -0.045 0.000 1.216 67 G CA 1.487 46.575 45.100 -0.019 0.000 0.977 67 G HN 1.110 nan 8.290 nan 0.000 0.600 93 K N 0.737 121.061 120.400 -0.127 0.000 2.185 93 K HA 0.488 4.808 4.320 -0.000 0.000 0.269 93 K C -1.259 175.206 176.600 -0.225 0.000 0.987 93 K CA -0.236 56.017 56.287 -0.057 0.000 0.865 93 K CB 0.786 33.272 32.500 -0.023 0.000 1.090 93 K HN -0.002 nan 8.250 nan 0.000 0.450 94 Y N 2.580 122.884 120.300 0.006 0.000 2.602 94 Y HA 0.534 5.084 4.550 -0.000 0.000 0.342 94 Y C -0.072 175.811 175.900 -0.028 0.000 1.029 94 Y CA -1.035 57.066 58.100 0.003 0.000 1.080 94 Y CB 2.275 40.739 38.460 0.007 0.000 1.284 94 Y HN 0.460 nan 8.280 nan 0.000 0.485 95 M N 0.254 119.966 119.600 0.187 0.000 2.618 95 M HA 0.436 4.916 4.480 -0.000 0.000 0.281 95 M C -1.844 174.611 176.300 0.259 0.000 1.267 95 M CA -0.342 55.025 55.300 0.112 0.000 0.845 95 M CB 2.574 35.208 32.600 0.056 0.000 1.732 95 M HN 0.705 nan 8.290 nan 0.000 0.461 96 H N 2.523 121.713 119.070 0.200 0.000 2.792 96 H HA 0.486 5.042 4.556 -0.000 0.000 0.298 96 H C -1.343 174.192 175.328 0.345 0.000 1.042 96 H CA -0.733 55.486 56.048 0.285 0.000 1.300 96 H CB 0.947 30.923 29.762 0.358 0.000 1.431 96 H HN 0.350 nan 8.280 nan 0.000 0.496 97 L N 3.098 124.546 121.223 0.374 0.000 2.350 97 L HA 0.332 4.672 4.340 -0.000 0.000 0.275 97 L C 0.297 177.330 176.870 0.271 0.000 1.099 97 L CA -0.401 54.617 54.840 0.296 0.000 0.808 97 L CB 1.252 43.400 42.059 0.149 0.000 1.149 97 L HN 0.441 nan 8.230 nan 0.000 0.442 98 K N 3.220 123.771 120.400 0.250 0.000 2.575 98 K HA 0.459 4.779 4.320 -0.000 0.000 0.236 98 K C -1.412 175.205 176.600 0.027 0.000 0.976 98 K CA -0.392 55.908 56.287 0.021 0.000 0.985 98 K CB 1.285 33.864 32.500 0.132 0.000 1.198 98 K HN 0.407 nan 8.250 nan 0.000 0.464 99 V N 4.160 124.078 119.914 0.005 0.000 2.713 99 V HA 0.508 4.628 4.120 -0.000 0.000 0.307 99 V C -0.404 175.785 176.094 0.158 0.000 1.052 99 V CA -0.952 61.391 62.300 0.072 0.000 0.967 99 V CB 1.154 32.972 31.823 -0.008 0.000 1.019 99 V HN 0.644 nan 8.190 nan 0.000 0.459 100 F N 3.476 123.443 119.950 0.029 0.000 2.493 100 F HA 0.685 5.212 4.527 -0.000 0.000 0.329 100 F C -0.388 175.456 175.800 0.073 0.000 1.126 100 F CA -0.462 57.568 58.000 0.050 0.000 0.937 100 F CB 1.188 40.198 39.000 0.016 0.000 1.146 100 F HN 0.430 nan 8.300 nan 0.000 0.442 101 K N 5.927 125.943 120.400 -0.640 0.000 2.258 101 K HA 0.565 4.885 4.320 -0.000 0.000 0.236 101 K C -1.353 174.675 176.600 -0.955 0.000 1.008 101 K CA -0.744 55.176 56.287 -0.611 0.000 0.869 101 K CB 1.797 34.223 32.500 -0.122 0.000 1.171 101 K HN 0.833 nan 8.250 nan 0.000 0.447 102 L N 2.625 123.815 121.223 -0.055 0.000 2.325 102 L HA 0.257 4.597 4.340 -0.000 0.000 0.279 102 L C -1.445 175.412 176.870 -0.022 0.000 1.054 102 L CA -1.857 52.968 54.840 -0.024 0.000 0.804 102 L CB 1.147 43.215 42.059 0.016 0.000 1.200 102 L HN 0.551 nan 8.230 nan 0.000 0.436 103 P HA -0.161 nan 4.420 nan 0.000 0.218 103 P C 0.666 177.962 177.300 -0.006 0.000 1.147 103 P CA 0.753 63.843 63.100 -0.015 0.000 0.827 103 P CB 0.108 31.801 31.700 -0.011 0.000 0.778 104 G N 0.473 109.274 108.800 0.001 0.000 2.690 104 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.294 104 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.294 104 G C -0.283 174.624 174.900 0.012 0.000 0.793 104 G CA -0.177 44.928 45.100 0.008 0.000 1.818 104 G HN 0.206 nan 8.290 nan 0.000 0.515 105 N N 1.572 120.281 118.700 0.015 0.000 2.402 105 N HA 0.282 5.022 4.740 -0.000 0.000 0.252 105 N C -0.247 175.275 175.510 0.020 0.000 1.118 105 N CA -0.062 52.995 53.050 0.012 0.000 0.945 105 N CB 0.519 39.012 38.487 0.010 0.000 1.147 105 N HN 0.552 nan 8.380 nan 0.000 0.495 106 E N 2.468 122.677 120.200 0.014 0.000 2.375 106 E HA 0.147 4.497 4.350 -0.000 0.000 0.280 106 E C -1.211 175.390 176.600 0.001 0.000 0.972 106 E CA -0.596 55.819 56.400 0.024 0.000 0.782 106 E CB 1.304 31.040 29.700 0.058 0.000 1.229 106 E HN 0.518 nan 8.360 nan 0.000 0.439 107 D N 0.889 121.297 120.400 0.012 0.000 2.430 107 D HA 0.366 5.006 4.640 -0.000 0.000 0.285 107 D C -0.627 175.663 176.300 -0.016 0.000 1.210 107 D CA -0.199 53.797 54.000 -0.007 0.000 1.080 107 D CB 0.491 41.294 40.800 0.004 0.000 1.134 107 D HN 0.096 nan 8.370 nan 0.000 0.562 108 L N 0.449 121.661 121.223 -0.018 0.000 2.333 108 L HA 0.434 4.774 4.340 -0.000 0.000 0.280 108 L C -0.749 176.155 176.870 0.056 0.000 1.004 108 L CA -0.723 54.106 54.840 -0.019 0.000 0.820 108 L CB 1.630 43.641 42.059 -0.080 0.000 1.247 108 L HN 0.098 nan 8.230 nan 0.000 0.416 109 V N 3.609 123.618 119.914 0.159 0.000 2.532 109 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 109 V C -0.204 175.981 176.094 0.151 0.000 1.041 109 V CA -0.720 61.676 62.300 0.160 0.000 0.926 109 V CB 1.953 33.897 31.823 0.201 0.000 0.992 109 V HN 0.545 nan 8.190 nan 0.000 0.457 110 L N 4.982 126.273 121.223 0.114 0.000 2.281 110 L HA 0.413 4.753 4.340 -0.000 0.000 0.285 110 L C 1.165 178.126 176.870 0.152 0.000 1.074 110 L CA 0.785 55.701 54.840 0.128 0.000 0.817 110 L CB 1.365 43.492 42.059 0.114 0.000 1.168 110 L HN 0.866 nan 8.230 nan 0.000 0.434 111 T N 0.673 115.322 114.554 0.159 0.000 3.054 111 T HA 0.633 4.983 4.350 -0.000 0.000 0.255 111 T C 0.495 175.294 174.700 0.165 0.000 1.035 111 T CA 0.169 62.349 62.100 0.133 0.000 0.941 111 T CB -0.066 68.852 68.868 0.084 0.000 1.026 111 T HN 0.857 nan 8.240 nan 0.000 0.533 112 G N 0.518 109.462 108.800 0.240 0.000 2.387 112 G HA2 0.514 4.474 3.960 -0.000 0.000 0.294 112 G HA3 0.514 4.474 3.960 -0.000 0.000 0.294 112 G C -2.007 173.087 174.900 0.323 0.000 1.509 112 G CA -0.810 44.416 45.100 0.210 0.000 0.806 112 G HN 0.617 nan 8.290 nan 0.000 0.546 113 Y N -2.075 118.293 120.300 0.113 0.000 2.677 113 Y HA 0.832 5.382 4.550 -0.000 0.000 0.334 113 Y C -0.756 175.123 175.900 -0.036 0.000 1.196 113 Y CA -1.249 56.910 58.100 0.099 0.000 1.059 113 Y CB 0.999 39.505 38.460 0.076 0.000 1.315 113 Y HN 0.714 nan 8.280 nan 0.000 0.455 114 Q N -0.033 119.859 119.800 0.154 0.000 2.615 114 Q HA 0.292 4.632 4.340 -0.000 0.000 0.298 114 Q C -1.317 174.740 176.000 0.094 0.000 1.023 114 Q CA -1.083 54.719 55.803 -0.002 0.000 0.768 114 Q CB 2.071 30.747 28.738 -0.103 0.000 1.500 114 Q HN 0.824 nan 8.270 nan 0.000 0.441 115 D N 1.251 121.674 120.400 0.039 0.000 2.733 115 D HA -0.177 4.463 4.640 -0.000 0.000 0.228 115 D C -0.751 175.548 176.300 -0.000 0.000 1.182 115 D CA 1.400 55.418 54.000 0.030 0.000 0.620 115 D CB -0.379 40.435 40.800 0.023 0.000 1.027 115 D HN 0.260 nan 8.370 nan 0.000 0.415 116 K N 0.529 120.916 120.400 -0.023 0.000 2.098 116 K HA 0.337 4.657 4.320 -0.000 0.000 0.258 116 K C 0.332 176.925 176.600 -0.011 0.000 0.973 116 K CA -0.691 55.532 56.287 -0.107 0.000 0.898 116 K CB 0.929 33.189 32.500 -0.400 0.000 1.057 116 K HN -0.013 nan 8.250 nan 0.000 0.447 117 N N 1.315 119.980 118.700 -0.059 0.000 2.513 117 N HA 0.018 4.758 4.740 -0.000 0.000 0.274 117 N C 0.873 176.224 175.510 -0.265 0.000 1.189 117 N CA -0.321 52.694 53.050 -0.058 0.000 0.975 117 N CB 0.988 39.453 38.487 -0.038 0.000 1.157 117 N HN 0.457 nan 8.380 nan 0.000 0.465 118 K N 0.701 120.857 120.400 -0.406 0.000 2.228 118 K HA -0.230 4.090 4.320 -0.000 0.000 0.205 118 K C -0.243 176.114 176.600 -0.405 0.000 1.045 118 K CA 1.805 57.604 56.287 -0.815 0.000 0.931 118 K CB 0.025 32.299 32.500 -0.377 0.000 0.727 118 K HN 0.572 nan 8.250 nan 0.000 0.458 119 D N 0.171 120.455 120.400 -0.193 0.000 2.366 119 D HA -0.011 4.629 4.640 -0.000 0.000 0.205 119 D C -0.486 175.790 176.300 -0.040 0.000 1.022 119 D CA 0.039 53.982 54.000 -0.095 0.000 0.868 119 D CB 0.181 40.948 40.800 -0.055 0.000 0.953 119 D HN 0.141 nan 8.370 nan 0.000 0.514 120 D N 2.174 122.557 120.400 -0.028 0.000 2.662 120 D HA -0.064 4.576 4.640 -0.000 0.000 0.233 120 D C 0.429 176.819 176.300 0.150 0.000 1.129 120 D CA 0.525 54.558 54.000 0.054 0.000 0.851 120 D CB 0.283 41.107 40.800 0.039 0.000 1.152 120 D HN 0.222 nan 8.370 nan 0.000 0.507 121 E N 1.937 122.194 120.200 0.095 0.000 2.437 121 E HA 0.007 4.356 4.350 -0.000 0.000 0.263 121 E C -0.425 176.212 176.600 0.062 0.000 1.030 121 E CA -0.208 56.224 56.400 0.052 0.000 0.934 121 E CB 0.457 30.164 29.700 0.011 0.000 0.943 121 E HN 0.391 nan 8.360 nan 0.000 0.444 122 L N 4.570 125.740 121.223 -0.089 0.000 2.302 122 L HA 0.205 4.545 4.340 -0.000 0.000 0.285 122 L C 0.340 177.068 176.870 -0.237 0.000 1.090 122 L CA -0.347 54.354 54.840 -0.231 0.000 0.866 122 L CB 0.701 42.611 42.059 -0.249 0.000 1.244 122 L HN 0.543 nan 8.230 nan 0.000 0.435 123 T N 1.807 116.271 114.554 -0.151 0.000 2.928 123 T HA 0.532 4.882 4.350 -0.000 0.000 0.284 123 T C 0.605 174.975 174.700 -0.550 0.000 1.008 123 T CA -0.412 61.550 62.100 -0.230 0.000 1.057 123 T CB 1.363 70.222 68.868 -0.015 0.000 1.018 123 T HN 0.589 nan 8.240 nan 0.000 0.493 124 G N 2.718 111.122 108.800 -0.660 0.000 2.491 124 G HA2 0.528 4.488 3.960 -0.000 0.000 0.242 124 G HA3 0.528 4.488 3.960 -0.000 0.000 0.242 124 G C -0.649 174.115 174.900 -0.227 0.000 1.266 124 G CA -0.326 44.275 45.100 -0.832 0.000 0.844 124 G HN 0.889 nan 8.290 nan 0.000 0.571 125 F N 0.000 120.029 119.950 0.132 0.000 2.286 125 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 125 F CA 0.000 58.079 58.000 0.132 0.000 1.383 125 F CB 0.000 39.062 39.000 0.103 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574