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 3mgq_1_F DATA FIRST_RESID 16 DATA SEQUENCE KRHRKVLRDN IQGITKPAIR RLARRGGVKR ISGLIYEETR GVLKVFLENV DATA SEQUENCE IRDAVTYTEH AKRKTVTAMD VVYALKRQGR TLYGFGG 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.633 176.600 0.056 0.000 0.988 16 K CA 0.000 56.309 56.287 0.036 0.000 0.838 16 K CB 0.000 32.516 32.500 0.027 0.000 1.064 17 R N 2.519 123.046 120.500 0.045 0.000 2.730 17 R HA -0.099 4.241 4.340 0.000 0.000 0.327 17 R C 0.429 176.774 176.300 0.075 0.000 0.825 17 R CA 0.705 56.836 56.100 0.052 0.000 1.130 17 R CB -0.775 29.541 30.300 0.026 0.000 0.883 17 R HN 0.378 nan 8.270 nan 0.000 0.407 18 H N 2.969 122.040 119.070 0.003 0.000 3.446 18 H HA 0.241 4.797 4.556 0.000 0.000 0.314 18 H C -0.203 175.127 175.328 0.003 0.000 1.099 18 H CA 1.028 57.078 56.048 0.003 0.000 1.444 18 H CB 0.286 30.050 29.762 0.003 0.000 1.762 18 H HN 0.523 nan 8.280 nan 0.000 0.986 19 R N 0.253 120.637 120.500 -0.194 0.000 1.430 19 R HA -0.151 4.190 4.340 0.000 0.000 0.404 19 R C -0.950 175.032 176.300 -0.531 0.000 1.314 19 R CA 0.742 56.693 56.100 -0.248 0.000 1.171 19 R CB -0.369 29.867 30.300 -0.107 0.000 3.410 19 R HN 0.600 nan 8.270 nan 0.000 0.488 20 K N 1.970 122.132 120.400 -0.396 0.000 2.245 20 K HA 0.523 4.843 4.320 0.000 0.000 0.234 20 K C -0.413 176.127 176.600 -0.100 0.000 1.021 20 K CA -0.726 55.413 56.287 -0.246 0.000 0.898 20 K CB 1.412 33.845 32.500 -0.111 0.000 1.163 20 K HN 0.235 nan 8.250 nan 0.000 0.459 21 V N 3.048 122.922 119.914 -0.066 0.000 2.614 21 V HA 0.170 4.290 4.120 0.000 0.000 0.291 21 V C 0.040 176.126 176.094 -0.014 0.000 1.049 21 V CA -0.311 61.968 62.300 -0.035 0.000 1.038 21 V CB 0.777 32.584 31.823 -0.028 0.000 0.980 21 V HN 0.521 nan 8.190 nan 0.000 0.481 22 L N 7.315 128.534 121.223 -0.007 0.000 2.280 22 L HA 0.695 5.035 4.340 0.000 0.000 0.287 22 L C 0.109 176.982 176.870 0.004 0.000 1.023 22 L CA -0.354 54.489 54.840 0.004 0.000 0.819 22 L CB 0.904 42.968 42.059 0.008 0.000 1.212 22 L HN 0.764 nan 8.230 nan 0.000 0.420 23 R N 0.912 121.416 120.500 0.006 0.000 2.668 23 R HA 0.473 4.813 4.340 0.000 0.000 0.272 23 R C -0.732 175.573 176.300 0.009 0.000 1.019 23 R CA -0.884 55.220 56.100 0.006 0.000 0.894 23 R CB 1.465 31.767 30.300 0.003 0.000 1.228 23 R HN 0.407 nan 8.270 nan 0.000 0.460 24 D N 0.018 120.424 120.400 0.010 0.000 3.079 24 D HA -0.163 4.477 4.640 0.000 0.000 0.214 24 D C 0.233 176.541 176.300 0.014 0.000 1.145 24 D CA 1.414 55.421 54.000 0.012 0.000 0.958 24 D CB -0.565 40.240 40.800 0.010 0.000 1.117 24 D HN 0.752 nan 8.370 nan 0.000 0.416 25 N N -0.036 118.673 118.700 0.015 0.000 2.348 25 N HA -0.164 4.576 4.740 0.000 0.000 0.185 25 N C 1.846 177.368 175.510 0.019 0.000 1.019 25 N CA 0.989 54.049 53.050 0.017 0.000 0.880 25 N CB -0.129 38.369 38.487 0.018 0.000 0.965 25 N HN 0.438 nan 8.380 nan 0.000 0.437 26 I N 1.893 122.476 120.570 0.022 0.000 2.623 26 I HA -0.212 3.958 4.170 0.000 0.000 0.261 26 I C 1.699 177.832 176.117 0.025 0.000 1.204 26 I CA 1.255 62.571 61.300 0.026 0.000 1.444 26 I CB -0.134 37.882 38.000 0.028 0.000 1.094 26 I HN 0.036 nan 8.210 nan 0.000 0.451 27 Q N -0.337 119.474 119.800 0.020 0.000 2.425 27 Q HA 0.162 4.502 4.340 0.000 0.000 0.204 27 Q C 2.101 178.108 176.000 0.011 0.000 0.933 27 Q CA 0.835 56.647 55.803 0.016 0.000 0.939 27 Q CB -0.216 28.528 28.738 0.011 0.000 1.044 27 Q HN 0.589 nan 8.270 nan 0.000 0.513 28 G N 0.800 109.609 108.800 0.014 0.000 2.484 28 G HA2 -0.098 3.863 3.960 0.000 0.000 0.218 28 G HA3 -0.098 3.863 3.960 0.000 0.000 0.218 28 G C 0.862 175.770 174.900 0.014 0.000 1.130 28 G CA -0.076 45.031 45.100 0.012 0.000 0.784 28 G HN 0.203 nan 8.290 nan 0.000 0.543 29 I N 3.700 124.282 120.570 0.020 0.000 2.455 29 I HA 0.085 4.255 4.170 0.000 0.000 0.303 29 I C 1.161 177.293 176.117 0.024 0.000 1.180 29 I CA -0.277 61.039 61.300 0.026 0.000 1.469 29 I CB -1.409 36.612 38.000 0.035 0.000 1.480 29 I HN 0.016 nan 8.210 nan 0.000 0.669 30 T N 1.553 116.112 114.554 0.009 0.000 2.860 30 T HA 0.130 4.480 4.350 0.000 0.000 0.299 30 T C 1.293 175.978 174.700 -0.025 0.000 1.045 30 T CA -0.557 61.533 62.100 -0.016 0.000 1.071 30 T CB 1.799 70.652 68.868 -0.026 0.000 0.985 30 T HN 0.607 nan 8.240 nan 0.000 0.537 31 K N 1.378 121.710 120.400 -0.114 0.000 2.020 31 K HA -0.108 4.212 4.320 0.000 0.000 0.212 31 K C -0.824 175.711 176.600 -0.107 0.000 1.050 31 K CA 1.611 57.740 56.287 -0.264 0.000 0.929 31 K CB -1.320 30.860 32.500 -0.533 0.000 0.714 31 K HN 0.452 nan 8.250 nan 0.000 0.443 32 P HA -0.179 nan 4.420 nan 0.000 0.215 32 P C 0.955 178.265 177.300 0.017 0.000 1.157 32 P CA 2.105 65.191 63.100 -0.023 0.000 0.874 32 P CB -0.114 31.571 31.700 -0.026 0.000 0.790 33 A N -0.920 121.910 122.820 0.017 0.000 1.972 33 A HA -0.160 4.160 4.320 0.000 0.000 0.219 33 A C 2.204 179.819 177.584 0.052 0.000 1.169 33 A CA 1.364 53.418 52.037 0.028 0.000 0.635 33 A CB -1.527 17.486 19.000 0.021 0.000 0.810 33 A HN 0.138 nan 8.150 nan 0.000 0.446 34 I N -1.424 119.201 120.570 0.093 0.000 2.353 34 I HA -0.167 4.003 4.170 0.000 0.000 0.248 34 I C 2.664 178.864 176.117 0.137 0.000 1.119 34 I CA 1.157 62.536 61.300 0.131 0.000 1.417 34 I CB -0.369 37.785 38.000 0.256 0.000 1.078 34 I HN 0.357 nan 8.210 nan 0.000 0.421 35 R N 1.347 121.953 120.500 0.176 0.000 2.081 35 R HA -0.146 4.194 4.340 0.000 0.000 0.235 35 R C 2.477 178.816 176.300 0.066 0.000 1.131 35 R CA 1.381 57.565 56.100 0.140 0.000 0.960 35 R CB -0.046 30.332 30.300 0.131 0.000 0.856 35 R HN 0.285 nan 8.270 nan 0.000 0.436 36 R N 0.164 120.693 120.500 0.048 0.000 2.073 36 R HA -0.122 4.218 4.340 0.000 0.000 0.234 36 R C 2.442 178.752 176.300 0.018 0.000 1.134 36 R CA 1.517 57.633 56.100 0.027 0.000 0.952 36 R CB -0.440 29.872 30.300 0.020 0.000 0.850 36 R HN 0.243 nan 8.270 nan 0.000 0.433 37 L N 0.219 121.452 121.223 0.017 0.000 2.042 37 L HA -0.185 4.155 4.340 0.000 0.000 0.210 37 L C 2.671 179.538 176.870 -0.006 0.000 1.076 37 L CA 1.386 56.227 54.840 0.001 0.000 0.749 37 L CB -0.542 41.514 42.059 -0.006 0.000 0.893 37 L HN 0.256 nan 8.230 nan 0.000 0.432 38 A N -0.566 122.254 122.820 -0.000 0.000 2.019 38 A HA -0.158 4.162 4.320 0.000 0.000 0.219 38 A C 2.340 179.920 177.584 -0.006 0.000 1.164 38 A CA 1.118 53.148 52.037 -0.012 0.000 0.644 38 A CB -0.327 18.664 19.000 -0.016 0.000 0.805 38 A HN 0.237 nan 8.150 nan 0.000 0.449 39 R N -0.422 120.081 120.500 0.004 0.000 2.066 39 R HA -0.083 4.257 4.340 0.000 0.000 0.232 39 R C 2.262 178.561 176.300 -0.002 0.000 1.131 39 R CA 1.613 57.715 56.100 0.004 0.000 0.955 39 R CB -0.830 29.476 30.300 0.010 0.000 0.851 39 R HN 0.653 nan 8.270 nan 0.000 0.432 40 R N 0.218 120.716 120.500 -0.003 0.000 2.127 40 R HA -0.092 4.248 4.340 0.000 0.000 0.238 40 R C 1.833 178.127 176.300 -0.011 0.000 1.134 40 R CA 1.670 57.766 56.100 -0.006 0.000 0.975 40 R CB -0.511 29.785 30.300 -0.007 0.000 0.865 40 R HN 0.316 nan 8.270 nan 0.000 0.447 41 G N -1.125 107.666 108.800 -0.015 0.000 3.061 41 G HA2 0.120 4.080 3.960 0.000 0.000 0.208 41 G HA3 0.120 4.080 3.960 0.000 0.000 0.208 41 G C 0.659 175.549 174.900 -0.016 0.000 1.175 41 G CA 0.287 45.375 45.100 -0.020 0.000 0.812 41 G HN 0.545 nan 8.290 nan 0.000 0.523 42 G N -1.027 107.766 108.800 -0.011 0.000 2.221 42 G HA2 -0.213 3.747 3.960 0.000 0.000 0.265 42 G HA3 -0.213 3.747 3.960 0.000 0.000 0.265 42 G C 0.055 174.950 174.900 -0.010 0.000 1.041 42 G CA 0.138 45.232 45.100 -0.009 0.000 0.807 42 G HN 0.693 nan 8.290 nan 0.000 0.502 43 V N 0.399 120.307 119.914 -0.010 0.000 2.407 43 V HA 0.413 4.533 4.120 0.000 0.000 0.278 43 V C 1.421 177.511 176.094 -0.006 0.000 1.037 43 V CA 0.366 62.658 62.300 -0.013 0.000 0.900 43 V CB 1.627 33.437 31.823 -0.021 0.000 0.983 43 V HN 0.433 nan 8.190 nan 0.000 0.459 44 K N 4.340 124.737 120.400 -0.006 0.000 2.141 44 K HA 0.201 4.521 4.320 0.000 0.000 0.202 44 K C 0.939 177.541 176.600 0.003 0.000 1.045 44 K CA 0.403 56.690 56.287 0.000 0.000 0.971 44 K CB 0.384 32.883 32.500 -0.001 0.000 0.795 44 K HN 0.531 nan 8.250 nan 0.000 0.459 45 R N 0.659 121.158 120.500 -0.002 0.000 2.599 45 R HA 0.451 4.791 4.340 0.000 0.000 0.295 45 R C -1.311 174.982 176.300 -0.012 0.000 0.963 45 R CA -0.501 55.600 56.100 0.001 0.000 0.883 45 R CB 1.431 31.731 30.300 0.000 0.000 1.171 45 R HN 0.080 nan 8.270 nan 0.000 0.450 46 I N 2.912 123.480 120.570 -0.004 0.000 2.439 46 I HA 0.169 4.339 4.170 0.000 0.000 0.283 46 I C 0.197 176.290 176.117 -0.040 0.000 1.023 46 I CA -0.611 60.660 61.300 -0.047 0.000 1.100 46 I CB 1.950 39.919 38.000 -0.052 0.000 1.238 46 I HN 0.628 nan 8.210 nan 0.000 0.445 47 S N 3.837 119.494 115.700 -0.071 0.000 2.573 47 S HA 0.162 4.632 4.470 0.000 0.000 0.277 47 S C 1.456 176.030 174.600 -0.043 0.000 1.346 47 S CA 0.140 58.316 58.200 -0.039 0.000 1.034 47 S CB 1.440 64.614 63.200 -0.043 0.000 0.879 47 S HN 0.830 nan 8.310 nan 0.000 0.528 48 G N 1.193 110.024 108.800 0.052 0.000 2.470 48 G HA2 -0.053 3.908 3.960 0.000 0.000 0.220 48 G HA3 -0.053 3.908 3.960 0.000 0.000 0.220 48 G C 1.124 176.100 174.900 0.128 0.000 1.121 48 G CA 0.505 45.702 45.100 0.161 0.000 0.766 48 G HN 0.715 nan 8.290 nan 0.000 0.553 49 L N 0.575 121.806 121.223 0.015 0.000 2.554 49 L HA 0.153 4.493 4.340 0.000 0.000 0.226 49 L C 2.330 179.155 176.870 -0.075 0.000 1.137 49 L CA -0.339 54.502 54.840 0.001 0.000 0.863 49 L CB -0.085 41.970 42.059 -0.007 0.000 0.985 49 L HN 0.094 nan 8.230 nan 0.000 0.451 50 I N -0.468 119.959 120.570 -0.239 0.000 2.286 50 I HA -0.283 3.887 4.170 0.000 0.000 0.248 50 I C 2.382 178.292 176.117 -0.344 0.000 1.115 50 I CA 1.799 62.891 61.300 -0.348 0.000 1.392 50 I CB -0.781 36.914 38.000 -0.508 0.000 1.065 50 I HN 0.256 nan 8.210 nan 0.000 0.418 51 Y N 0.924 121.223 120.300 -0.003 0.000 2.128 51 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 51 Y C 2.688 178.587 175.900 -0.000 0.000 1.154 51 Y CA 1.454 59.552 58.100 -0.002 0.000 1.149 51 Y CB -0.541 37.918 38.460 -0.001 0.000 0.976 51 Y HN 0.097 nan 8.280 nan 0.000 0.505 52 E N 0.507 120.780 120.200 0.121 0.000 2.107 52 E HA -0.169 4.181 4.350 0.000 0.000 0.191 52 E C 1.968 178.588 176.600 0.034 0.000 0.982 52 E CA 1.068 57.512 56.400 0.074 0.000 0.809 52 E CB -0.081 29.656 29.700 0.062 0.000 0.756 52 E HN 0.416 nan 8.360 nan 0.000 0.459 53 E N -0.852 119.351 120.200 0.005 0.000 2.077 53 E HA -0.135 4.216 4.350 0.000 0.000 0.193 53 E C 1.777 178.372 176.600 -0.008 0.000 0.989 53 E CA 1.854 58.248 56.400 -0.010 0.000 0.800 53 E CB -0.266 29.413 29.700 -0.035 0.000 0.746 53 E HN 0.203 nan 8.360 nan 0.000 0.452 54 T N 0.205 114.749 114.554 -0.016 0.000 2.737 54 T HA -0.076 4.274 4.350 0.000 0.000 0.265 54 T C 1.739 176.448 174.700 0.015 0.000 1.038 54 T CA 1.186 63.280 62.100 -0.011 0.000 1.144 54 T CB -0.177 68.678 68.868 -0.022 0.000 0.866 54 T HN 0.171 nan 8.240 nan 0.000 0.434 55 R N 0.556 121.078 120.500 0.036 0.000 2.103 55 R HA -0.100 4.240 4.340 0.000 0.000 0.242 55 R C 2.809 179.131 176.300 0.037 0.000 1.142 55 R CA 1.522 57.646 56.100 0.041 0.000 0.960 55 R CB -0.897 29.433 30.300 0.050 0.000 0.858 55 R HN 0.452 nan 8.270 nan 0.000 0.439 56 G N 0.599 109.418 108.800 0.031 0.000 2.433 56 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 56 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 56 G C 1.504 176.426 174.900 0.038 0.000 1.186 56 G CA 0.818 45.937 45.100 0.030 0.000 0.779 56 G HN 0.149 nan 8.290 nan 0.000 0.543 57 V N 0.754 120.687 119.914 0.032 0.000 2.332 57 V HA -0.156 3.964 4.120 0.000 0.000 0.248 57 V C 2.723 178.861 176.094 0.074 0.000 1.055 57 V CA 1.736 64.062 62.300 0.042 0.000 1.038 57 V CB -0.447 31.384 31.823 0.013 0.000 0.651 57 V HN 0.359 nan 8.190 nan 0.000 0.450 58 L N 0.597 121.853 121.223 0.054 0.000 2.012 58 L HA -0.199 4.141 4.340 0.000 0.000 0.210 58 L C 2.420 179.373 176.870 0.139 0.000 1.073 58 L CA 2.376 57.265 54.840 0.083 0.000 0.748 58 L CB -0.965 41.119 42.059 0.042 0.000 0.891 58 L HN 0.288 nan 8.230 nan 0.000 0.431 59 K N -1.189 119.264 120.400 0.089 0.000 2.113 59 K HA -0.164 4.156 4.320 0.000 0.000 0.208 59 K C 1.876 178.522 176.600 0.076 0.000 1.047 59 K CA 1.906 58.237 56.287 0.073 0.000 0.928 59 K CB -0.118 32.411 32.500 0.048 0.000 0.716 59 K HN 0.323 nan 8.250 nan 0.000 0.446 60 V N 0.747 120.712 119.914 0.086 0.000 2.453 60 V HA -0.186 3.935 4.120 0.000 0.000 0.247 60 V C 1.922 178.067 176.094 0.085 0.000 1.048 60 V CA 1.598 63.940 62.300 0.069 0.000 1.049 60 V CB -0.533 31.328 31.823 0.063 0.000 0.672 60 V HN 0.327 nan 8.190 nan 0.000 0.457 61 F N 0.563 120.513 119.950 0.000 0.000 2.069 61 F HA -0.221 4.306 4.527 0.000 0.000 0.298 61 F C 2.090 177.890 175.800 -0.000 0.000 1.113 61 F CA 1.880 59.880 58.000 -0.000 0.000 1.214 61 F CB -0.288 38.711 39.000 -0.001 0.000 0.978 61 F HN 0.014 nan 8.300 nan 0.000 0.474 62 L N -0.101 121.198 121.223 0.126 0.000 2.046 62 L HA -0.233 4.107 4.340 0.000 0.000 0.208 62 L C 2.423 179.256 176.870 -0.063 0.000 1.077 62 L CA 1.777 56.625 54.840 0.014 0.000 0.747 62 L CB -0.844 41.270 42.059 0.091 0.000 0.896 62 L HN 0.202 nan 8.230 nan 0.000 0.432 63 E N 0.111 120.292 120.200 -0.032 0.000 2.070 63 E HA -0.235 4.115 4.350 0.000 0.000 0.197 63 E C 1.954 178.507 176.600 -0.078 0.000 1.004 63 E CA 1.610 57.987 56.400 -0.039 0.000 0.805 63 E CB 0.004 29.693 29.700 -0.017 0.000 0.744 63 E HN 0.452 nan 8.360 nan 0.000 0.451 64 N N -0.240 118.387 118.700 -0.123 0.000 2.142 64 N HA -0.113 4.627 4.740 0.000 0.000 0.186 64 N C 1.827 177.224 175.510 -0.188 0.000 1.023 64 N CA 0.876 53.837 53.050 -0.150 0.000 0.852 64 N CB -0.349 38.041 38.487 -0.162 0.000 0.998 64 N HN 0.014 nan 8.380 nan 0.000 0.424 65 V N 1.460 121.199 119.914 -0.292 0.000 2.270 65 V HA -0.125 3.995 4.120 0.000 0.000 0.245 65 V C 2.227 178.252 176.094 -0.116 0.000 1.043 65 V CA 1.141 63.292 62.300 -0.249 0.000 1.014 65 V CB -0.516 31.093 31.823 -0.355 0.000 0.645 65 V HN 0.161 nan 8.190 nan 0.000 0.447 66 I N 0.012 120.525 120.570 -0.095 0.000 2.248 66 I HA -0.294 3.876 4.170 0.000 0.000 0.248 66 I C 2.747 178.843 176.117 -0.034 0.000 1.107 66 I CA 1.950 63.224 61.300 -0.045 0.000 1.373 66 I CB -0.447 37.534 38.000 -0.031 0.000 1.055 66 I HN 0.248 nan 8.210 nan 0.000 0.418 67 R N 0.948 121.418 120.500 -0.050 0.000 2.073 67 R HA -0.206 4.134 4.340 0.000 0.000 0.234 67 R C 1.761 178.028 176.300 -0.056 0.000 1.134 67 R CA 2.184 58.255 56.100 -0.047 0.000 0.952 67 R CB -0.265 30.003 30.300 -0.054 0.000 0.850 67 R HN 0.267 nan 8.270 nan 0.000 0.433 68 D N 0.387 120.750 120.400 -0.063 0.000 2.178 68 D HA -0.092 4.548 4.640 0.000 0.000 0.201 68 D C 1.708 178.009 176.300 0.002 0.000 0.980 68 D CA 1.410 55.358 54.000 -0.086 0.000 0.842 68 D CB -0.181 40.591 40.800 -0.046 0.000 0.948 68 D HN 0.417 nan 8.370 nan 0.000 0.472 69 A N 0.404 123.270 122.820 0.076 0.000 1.873 69 A HA -0.118 4.203 4.320 0.000 0.000 0.215 69 A C 2.469 180.132 177.584 0.131 0.000 1.186 69 A CA 1.139 53.272 52.037 0.160 0.000 0.616 69 A CB -0.766 18.275 19.000 0.068 0.000 0.823 69 A HN 0.136 nan 8.150 nan 0.000 0.442 70 V N -0.015 119.930 119.914 0.051 0.000 2.407 70 V HA -0.239 3.881 4.120 0.000 0.000 0.248 70 V C 2.722 178.835 176.094 0.032 0.000 1.055 70 V CA 2.432 64.756 62.300 0.039 0.000 1.049 70 V CB -1.356 30.476 31.823 0.013 0.000 0.662 70 V HN 0.615 nan 8.190 nan 0.000 0.455 71 T N -0.719 113.819 114.554 -0.027 0.000 2.635 71 T HA -0.280 4.070 4.350 0.000 0.000 0.267 71 T C 1.714 176.401 174.700 -0.021 0.000 1.040 71 T CA 2.321 64.376 62.100 -0.076 0.000 1.156 71 T CB -0.499 68.251 68.868 -0.198 0.000 0.863 71 T HN 0.530 nan 8.240 nan 0.000 0.430 72 Y N 1.500 121.832 120.300 0.053 0.000 2.193 72 Y HA -0.207 4.343 4.550 0.000 0.000 0.285 72 Y C 3.063 179.026 175.900 0.104 0.000 1.166 72 Y CA 1.221 59.368 58.100 0.079 0.000 1.181 72 Y CB -0.857 37.661 38.460 0.096 0.000 0.976 72 Y HN 0.212 nan 8.280 nan 0.000 0.520 73 T N -0.289 114.402 114.554 0.228 0.000 2.708 73 T HA -0.196 4.154 4.350 0.000 0.000 0.266 73 T C 1.575 176.346 174.700 0.119 0.000 1.037 73 T CA 1.700 63.888 62.100 0.146 0.000 1.146 73 T CB -0.263 68.662 68.868 0.095 0.000 0.865 73 T HN 0.433 nan 8.240 nan 0.000 0.435 74 E N 0.007 120.267 120.200 0.100 0.000 2.072 74 E HA -0.164 4.186 4.350 0.000 0.000 0.191 74 E C 2.107 178.757 176.600 0.083 0.000 0.985 74 E CA 1.048 57.489 56.400 0.068 0.000 0.801 74 E CB -0.211 29.515 29.700 0.043 0.000 0.750 74 E HN 0.630 nan 8.360 nan 0.000 0.452 75 H N 0.314 119.409 119.070 0.041 0.000 2.421 75 H HA -0.000 4.555 4.556 -0.000 0.000 0.298 75 H C 1.742 177.103 175.328 0.055 0.000 1.087 75 H CA 1.360 57.434 56.048 0.042 0.000 1.330 75 H CB 0.122 29.913 29.762 0.049 0.000 1.388 75 H HN 0.136 nan 8.280 nan 0.000 0.526 76 A N 0.259 123.196 122.820 0.196 0.000 2.206 76 A HA 0.035 4.355 4.320 0.000 0.000 0.211 76 A C 0.908 178.519 177.584 0.045 0.000 1.158 76 A CA 0.658 52.773 52.037 0.131 0.000 0.761 76 A CB -0.213 18.876 19.000 0.149 0.000 0.801 76 A HN 0.561 nan 8.150 nan 0.000 0.473 77 K N -1.177 119.234 120.400 0.018 0.000 3.117 77 K HA -0.170 4.150 4.320 0.000 0.000 0.269 77 K C -0.058 176.553 176.600 0.019 0.000 1.098 77 K CA 0.817 57.105 56.287 0.001 0.000 0.785 77 K CB -1.184 31.304 32.500 -0.020 0.000 1.242 77 K HN 0.639 nan 8.250 nan 0.000 0.491 78 R N 0.025 120.546 120.500 0.036 0.000 2.674 78 R HA 0.336 4.676 4.340 0.000 0.000 0.266 78 R C 0.828 177.146 176.300 0.030 0.000 1.016 78 R CA -0.696 55.426 56.100 0.035 0.000 1.062 78 R CB 0.748 31.076 30.300 0.047 0.000 1.142 78 R HN 0.030 nan 8.270 nan 0.000 0.517 79 K N -0.225 120.190 120.400 0.025 0.000 2.380 79 K HA 0.143 4.463 4.320 0.000 0.000 0.198 79 K C -0.322 176.292 176.600 0.023 0.000 1.070 79 K CA 0.330 56.630 56.287 0.021 0.000 1.040 79 K CB 1.217 33.727 32.500 0.016 0.000 0.903 79 K HN 0.454 nan 8.250 nan 0.000 0.549 80 T N 1.547 116.116 114.554 0.025 0.000 2.795 80 T HA 0.272 4.622 4.350 0.000 0.000 0.282 80 T C -0.186 174.530 174.700 0.027 0.000 0.980 80 T CA -0.566 61.548 62.100 0.023 0.000 1.012 80 T CB 2.237 71.117 68.868 0.020 0.000 0.936 80 T HN -0.257 nan 8.240 nan 0.000 0.457 81 V N 4.761 124.687 119.914 0.021 0.000 2.406 81 V HA 0.340 4.460 4.120 0.000 0.000 0.272 81 V C 1.098 177.194 176.094 0.004 0.000 1.043 81 V CA -0.719 61.593 62.300 0.020 0.000 0.915 81 V CB 0.604 32.436 31.823 0.015 0.000 0.988 81 V HN 1.121 nan 8.190 nan 0.000 0.466 82 T N 2.384 116.939 114.554 0.001 0.000 2.881 82 T HA 0.564 4.914 4.350 0.000 0.000 0.278 82 T C 1.370 176.033 174.700 -0.062 0.000 0.982 82 T CA -0.016 62.072 62.100 -0.020 0.000 0.989 82 T CB 1.698 70.558 68.868 -0.013 0.000 1.058 82 T HN 0.663 nan 8.240 nan 0.000 0.529 83 A N 0.997 123.774 122.820 -0.071 0.000 1.933 83 A HA -0.033 4.287 4.320 0.000 0.000 0.218 83 A C 2.322 179.792 177.584 -0.190 0.000 1.175 83 A CA 1.276 53.240 52.037 -0.121 0.000 0.628 83 A CB -0.898 18.078 19.000 -0.041 0.000 0.814 83 A HN 0.748 nan 8.150 nan 0.000 0.444 84 M N 0.289 119.760 119.600 -0.215 0.000 2.159 84 M HA -0.113 4.367 4.480 0.000 0.000 0.263 84 M C 1.366 177.327 176.300 -0.565 0.000 1.063 84 M CA 1.189 56.205 55.300 -0.473 0.000 1.110 84 M CB -1.433 30.939 32.600 -0.379 0.000 1.374 84 M HN 0.394 nan 8.290 nan 0.000 0.411 85 D N -0.131 120.138 120.400 -0.219 0.000 2.117 85 D HA -0.102 4.538 4.640 0.000 0.000 0.197 85 D C 2.240 178.501 176.300 -0.065 0.000 0.987 85 D CA 1.129 55.088 54.000 -0.069 0.000 0.829 85 D CB -0.176 40.667 40.800 0.072 0.000 0.961 85 D HN 0.190 nan 8.370 nan 0.000 0.460 86 V N 0.946 120.793 119.914 -0.111 0.000 2.358 86 V HA -0.176 3.944 4.120 0.000 0.000 0.246 86 V C 2.685 178.708 176.094 -0.120 0.000 1.047 86 V CA 0.902 63.145 62.300 -0.096 0.000 1.035 86 V CB -0.320 31.416 31.823 -0.145 0.000 0.658 86 V HN 0.040 nan 8.190 nan 0.000 0.452 87 V N -0.930 118.846 119.914 -0.231 0.000 2.358 87 V HA -0.271 3.849 4.120 0.000 0.000 0.246 87 V C 2.138 178.134 176.094 -0.163 0.000 1.047 87 V CA 2.047 64.218 62.300 -0.215 0.000 1.035 87 V CB -0.750 30.910 31.823 -0.272 0.000 0.658 87 V HN 0.578 nan 8.190 nan 0.000 0.452 88 Y N 0.066 120.282 120.300 -0.139 0.000 2.293 88 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 88 Y C 2.495 178.382 175.900 -0.023 0.000 1.137 88 Y CA 0.688 58.650 58.100 -0.230 0.000 1.202 88 Y CB -0.349 37.675 38.460 -0.727 0.000 0.990 88 Y HN 0.257 nan 8.280 nan 0.000 0.537 89 A N 0.372 123.313 122.820 0.201 0.000 1.872 89 A HA -0.106 4.214 4.320 0.000 0.000 0.214 89 A C 2.142 179.789 177.584 0.105 0.000 1.187 89 A CA 1.102 53.286 52.037 0.245 0.000 0.614 89 A CB -0.971 18.132 19.000 0.172 0.000 0.826 89 A HN 0.428 nan 8.150 nan 0.000 0.442 90 L N -0.482 120.771 121.223 0.050 0.000 2.012 90 L HA -0.236 4.104 4.340 0.000 0.000 0.210 90 L C 2.631 179.542 176.870 0.067 0.000 1.073 90 L CA 2.049 56.912 54.840 0.038 0.000 0.748 90 L CB -0.442 41.640 42.059 0.039 0.000 0.891 90 L HN 0.463 nan 8.230 nan 0.000 0.431 91 K N 0.963 121.419 120.400 0.094 0.000 2.032 91 K HA -0.222 4.098 4.320 0.000 0.000 0.209 91 K C 2.155 178.812 176.600 0.096 0.000 1.048 91 K CA 1.797 58.148 56.287 0.106 0.000 0.927 91 K CB -0.052 32.537 32.500 0.149 0.000 0.712 91 K HN 0.337 nan 8.250 nan 0.000 0.441 92 R N -0.070 120.500 120.500 0.118 0.000 2.323 92 R HA -0.030 4.310 4.340 0.000 0.000 0.198 92 R C 0.772 177.104 176.300 0.054 0.000 0.988 92 R CA 0.829 56.985 56.100 0.094 0.000 1.041 92 R CB 0.054 30.431 30.300 0.129 0.000 0.926 92 R HN 0.277 nan 8.270 nan 0.000 0.476 93 Q N 0.592 120.418 119.800 0.044 0.000 2.175 93 Q HA 0.179 4.519 4.340 0.000 0.000 0.225 93 Q C 0.098 176.119 176.000 0.034 0.000 0.837 93 Q CA 0.156 55.972 55.803 0.021 0.000 1.032 93 Q CB 1.473 30.204 28.738 -0.013 0.000 1.137 93 Q HN 0.607 nan 8.270 nan 0.000 0.483 94 G N 2.471 111.295 108.800 0.041 0.000 2.283 94 G HA2 -0.293 3.667 3.960 0.000 0.000 0.280 94 G HA3 -0.293 3.667 3.960 0.000 0.000 0.280 94 G C 0.153 175.079 174.900 0.044 0.000 1.029 94 G CA 0.148 45.272 45.100 0.039 0.000 0.840 94 G HN 0.255 nan 8.290 nan 0.000 0.505 95 R N 0.489 121.022 120.500 0.056 0.000 2.886 95 R HA 0.197 4.537 4.340 0.000 0.000 0.306 95 R C 0.211 176.541 176.300 0.050 0.000 1.300 95 R CA -0.295 55.845 56.100 0.067 0.000 1.441 95 R CB -0.034 30.349 30.300 0.137 0.000 1.328 95 R HN 0.240 nan 8.270 nan 0.000 0.629 96 T N 2.148 116.716 114.554 0.024 0.000 2.819 96 T HA -0.068 4.282 4.350 0.000 0.000 0.282 96 T C 0.144 174.838 174.700 -0.010 0.000 1.013 96 T CA 0.550 62.663 62.100 0.020 0.000 1.159 96 T CB 0.250 69.117 68.868 -0.003 0.000 1.007 96 T HN 0.137 nan 8.240 nan 0.000 0.514 97 L N 5.527 126.795 121.223 0.076 0.000 2.313 97 L HA 0.504 4.844 4.340 0.000 0.000 0.283 97 L C -1.271 175.774 176.870 0.291 0.000 1.013 97 L CA -0.720 54.197 54.840 0.128 0.000 0.816 97 L CB 0.741 42.893 42.059 0.155 0.000 1.236 97 L HN 0.458 nan 8.230 nan 0.000 0.419 98 Y N 3.626 123.986 120.300 0.101 0.000 2.361 98 Y HA 0.661 5.211 4.550 0.001 0.000 0.332 98 Y C 1.172 177.103 175.900 0.052 0.000 1.101 98 Y CA -1.086 57.053 58.100 0.066 0.000 1.137 98 Y CB 1.883 40.360 38.460 0.028 0.000 1.207 98 Y HN 0.716 nan 8.280 nan 0.000 0.463 99 G N 0.978 109.848 108.800 0.116 0.000 2.425 99 G HA2 -0.204 3.756 3.960 0.000 0.000 0.177 99 G HA3 -0.204 3.756 3.960 0.000 0.000 0.177 99 G C 0.026 174.640 174.900 -0.477 0.000 0.999 99 G CA -0.291 44.687 45.100 -0.203 0.000 0.723 99 G HN 0.516 nan 8.290 nan 0.000 0.491 100 F N 0.860 120.815 119.950 0.009 0.000 2.915 100 F HA 0.532 5.059 4.527 -0.000 0.000 0.347 100 F C 1.225 176.995 175.800 -0.049 0.000 1.104 100 F CA 0.651 58.639 58.000 -0.021 0.000 1.126 100 F CB 1.749 40.734 39.000 -0.025 0.000 1.145 100 F HN 0.789 nan 8.300 nan 0.000 0.541 101 G N -0.295 108.553 108.800 0.080 0.000 2.354 101 G HA2 0.392 4.352 3.960 0.000 0.000 0.582 101 G HA3 0.392 4.352 3.960 0.000 0.000 0.582 101 G C 0.056 174.953 174.900 -0.006 0.000 1.316 101 G CA -0.341 44.769 45.100 0.016 0.000 0.995 101 G HN 0.749 nan 8.290 nan 0.000 0.573 102 G N 0.000 108.798 108.800 -0.004 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.123 45.100 0.039 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925