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 1hx5_1_F DATA FIRST_RESID 5 DATA SEQUENCE IKPLEDKILV QAXXXXXTTA SGLVIPXXXX XXPQEGTVVA VGPGRWDEDG DATA SEQUENCE EKRIPLDVAE GDTVIYSKYG GTEIKYNGEE YLILSARDVL AVV 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 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.031 176.117 -0.143 0.000 1.063 5 I CA 0.000 61.194 61.300 -0.176 0.000 1.566 5 I CB 0.000 37.868 38.000 -0.220 0.000 1.214 6 K N 6.434 126.772 120.400 -0.103 0.000 2.389 6 K HA 0.549 4.869 4.320 0.000 0.000 0.261 6 K C -2.541 174.017 176.600 -0.069 0.000 1.014 6 K CA -1.660 54.578 56.287 -0.082 0.000 0.920 6 K CB 1.188 33.650 32.500 -0.062 0.000 1.149 6 K HN 0.114 nan 8.250 nan 0.000 0.444 7 P HA -0.015 nan 4.420 nan 0.000 0.265 7 P C -0.642 176.632 177.300 -0.045 0.000 1.193 7 P CA -0.396 62.669 63.100 -0.059 0.000 0.765 7 P CB 0.408 32.069 31.700 -0.066 0.000 0.823 8 L N 2.813 124.017 121.223 -0.031 0.000 2.439 8 L HA 0.144 4.485 4.340 0.000 0.000 0.261 8 L C 0.685 177.543 176.870 -0.020 0.000 1.153 8 L CA -0.478 54.352 54.840 -0.017 0.000 0.808 8 L CB -0.278 41.780 42.059 -0.002 0.000 1.126 8 L HN 0.544 nan 8.230 nan 0.000 0.460 9 E N 0.807 120.999 120.200 -0.014 0.000 3.691 9 E HA -0.231 4.119 4.350 0.000 0.000 0.274 9 E C 0.067 176.647 176.600 -0.033 0.000 0.807 9 E CA 0.874 57.254 56.400 -0.034 0.000 0.979 9 E CB -0.273 29.424 29.700 -0.006 0.000 0.904 9 E HN 0.644 nan 8.360 nan 0.000 0.568 10 D N 1.254 121.623 120.400 -0.052 0.000 1.931 10 D HA -0.159 4.481 4.640 0.000 0.000 0.201 10 D C -0.628 175.651 176.300 -0.036 0.000 1.305 10 D CA 1.652 55.627 54.000 -0.041 0.000 1.398 10 D CB -0.642 40.144 40.800 -0.023 0.000 1.389 10 D HN 0.453 nan 8.370 nan 0.000 0.614 11 K N 1.148 121.526 120.400 -0.036 0.000 2.138 11 K HA 0.616 4.936 4.320 0.000 0.000 0.251 11 K C 0.871 177.439 176.600 -0.053 0.000 1.015 11 K CA -0.322 55.940 56.287 -0.040 0.000 0.917 11 K CB 0.743 33.221 32.500 -0.037 0.000 1.021 11 K HN 0.631 nan 8.250 nan 0.000 0.485 12 I N -1.632 118.900 120.570 -0.064 0.000 2.769 12 I HA 0.416 4.586 4.170 0.000 0.000 0.298 12 I C -1.531 174.532 176.117 -0.092 0.000 1.128 12 I CA -1.357 59.898 61.300 -0.075 0.000 1.031 12 I CB 2.014 39.971 38.000 -0.072 0.000 1.235 12 I HN 0.331 nan 8.210 nan 0.000 0.423 13 L N 6.591 127.757 121.223 -0.095 0.000 2.287 13 L HA 0.659 5.000 4.340 0.000 0.000 0.287 13 L C -1.045 175.778 176.870 -0.078 0.000 1.022 13 L CA -0.319 54.461 54.840 -0.100 0.000 0.814 13 L CB 1.546 43.513 42.059 -0.154 0.000 1.217 13 L HN 0.541 nan 8.230 nan 0.000 0.420 14 V N 4.657 124.535 119.914 -0.060 0.000 2.513 14 V HA 0.407 4.527 4.120 0.000 0.000 0.299 14 V C -0.250 175.942 176.094 0.163 0.000 1.035 14 V CA -0.668 61.614 62.300 -0.029 0.000 0.889 14 V CB 1.602 33.266 31.823 -0.265 0.000 0.988 14 V HN 0.789 nan 8.190 nan 0.000 0.440 15 Q N 2.962 122.901 119.800 0.233 0.000 2.360 15 Q HA 0.630 4.970 4.340 0.000 0.000 0.254 15 Q C 0.169 176.247 176.000 0.129 0.000 0.975 15 Q CA -0.423 55.551 55.803 0.286 0.000 0.912 15 Q CB 1.312 30.252 28.738 0.336 0.000 1.212 15 Q HN 0.959 nan 8.270 nan 0.000 0.452 23 T N 1.697 116.236 114.554 -0.024 0.000 2.841 23 T HA 0.580 4.930 4.350 0.000 0.000 0.283 23 T C 1.394 176.084 174.700 -0.016 0.000 1.000 23 T CA -0.037 62.048 62.100 -0.025 0.000 0.977 23 T CB 1.561 70.410 68.868 -0.032 0.000 0.979 23 T HN 0.813 nan 8.240 nan 0.000 0.446 24 A N 2.197 125.009 122.820 -0.012 0.000 2.298 24 A HA -0.081 4.240 4.320 0.000 0.000 0.215 24 A C 2.203 179.785 177.584 -0.003 0.000 1.193 24 A CA 1.808 53.842 52.037 -0.006 0.000 0.697 24 A CB -0.493 18.506 19.000 -0.002 0.000 0.774 24 A HN 0.641 nan 8.150 nan 0.000 0.492 25 S N -2.410 113.286 115.700 -0.005 0.000 2.483 25 S HA 0.375 4.845 4.470 0.000 0.000 0.221 25 S C 1.243 175.840 174.600 -0.004 0.000 1.030 25 S CA 1.231 59.430 58.200 -0.003 0.000 0.925 25 S CB 0.073 63.271 63.200 -0.003 0.000 0.795 25 S HN 1.727 nan 8.310 nan 0.000 0.511 26 G N 0.828 109.623 108.800 -0.008 0.000 2.145 26 G HA2 -0.105 3.855 3.960 0.000 0.000 0.145 26 G HA3 -0.105 3.855 3.960 0.000 0.000 0.145 26 G C -0.410 174.484 174.900 -0.010 0.000 1.017 26 G CA -0.249 44.846 45.100 -0.007 0.000 0.682 26 G HN 0.405 nan 8.290 nan 0.000 0.504 27 L N 0.468 121.683 121.223 -0.013 0.000 2.362 27 L HA 0.728 5.068 4.340 0.000 0.000 0.271 27 L C 0.153 177.011 176.870 -0.021 0.000 1.002 27 L CA -1.469 53.361 54.840 -0.016 0.000 0.818 27 L CB 2.385 44.433 42.059 -0.019 0.000 1.298 27 L HN -0.076 nan 8.230 nan 0.000 0.420 28 V N 4.143 124.045 119.914 -0.019 0.000 2.350 28 V HA 0.368 4.488 4.120 0.000 0.000 0.276 28 V C 0.142 176.221 176.094 -0.025 0.000 1.028 28 V CA -0.220 62.068 62.300 -0.021 0.000 0.860 28 V CB 1.478 33.292 31.823 -0.016 0.000 0.990 28 V HN 0.499 nan 8.190 nan 0.000 0.453 29 I N 6.441 126.991 120.570 -0.033 0.000 2.412 29 I HA 0.325 4.495 4.170 0.000 0.000 0.279 29 I C -1.380 174.717 176.117 -0.033 0.000 1.063 29 I CA -1.261 60.017 61.300 -0.038 0.000 1.193 29 I CB 1.204 39.169 38.000 -0.058 0.000 1.370 29 I HN 0.560 nan 8.210 nan 0.000 0.479 38 Q N 0.887 120.402 119.800 -0.476 0.000 2.240 38 Q HA 0.586 4.926 4.340 0.000 0.000 0.260 38 Q C -0.649 174.942 176.000 -0.681 0.000 1.018 38 Q CA -0.777 54.727 55.803 -0.498 0.000 0.898 38 Q CB 2.397 30.880 28.738 -0.426 0.000 1.301 38 Q HN 0.530 nan 8.270 nan 0.000 0.469 39 E N -0.813 119.182 120.200 -0.343 0.000 2.281 39 E HA 0.742 5.092 4.350 0.000 0.000 0.262 39 E C -1.080 175.545 176.600 0.042 0.000 0.933 39 E CA -0.719 55.578 56.400 -0.172 0.000 0.809 39 E CB 1.788 31.443 29.700 -0.074 0.000 1.242 39 E HN 0.727 nan 8.360 nan 0.000 0.418 40 G N 0.228 109.143 108.800 0.191 0.000 2.430 40 G HA2 0.309 4.269 3.960 0.000 0.000 0.300 40 G HA3 0.309 4.269 3.960 0.000 0.000 0.300 40 G C -1.428 173.578 174.900 0.177 0.000 1.330 40 G CA -0.589 44.658 45.100 0.245 0.000 0.813 40 G HN 0.406 nan 8.290 nan 0.000 0.487 41 T N 0.468 115.105 114.554 0.138 0.000 2.792 41 T HA 0.506 4.856 4.350 0.000 0.000 0.280 41 T C 0.065 174.813 174.700 0.079 0.000 0.990 41 T CA -0.243 61.916 62.100 0.097 0.000 0.960 41 T CB 1.555 70.473 68.868 0.084 0.000 0.939 41 T HN 0.528 nan 8.240 nan 0.000 0.439 42 V N 5.063 125.007 119.914 0.050 0.000 2.479 42 V HA 0.069 4.189 4.120 0.000 0.000 0.281 42 V C 1.131 177.233 176.094 0.013 0.000 1.031 42 V CA 0.275 62.584 62.300 0.015 0.000 1.038 42 V CB 0.961 32.786 31.823 0.003 0.000 0.981 42 V HN 0.827 nan 8.190 nan 0.000 0.478 43 V N 4.045 123.956 119.914 -0.005 0.000 3.085 43 V HA 0.449 4.569 4.120 0.000 0.000 0.245 43 V C 0.759 176.813 176.094 -0.068 0.000 1.114 43 V CA 1.195 63.479 62.300 -0.027 0.000 1.108 43 V CB 0.540 32.330 31.823 -0.056 0.000 0.798 43 V HN 0.927 nan 8.190 nan 0.000 0.471 44 A N -0.788 121.983 122.820 -0.081 0.000 2.594 44 A HA 0.774 5.094 4.320 0.000 0.000 0.295 44 A C -1.530 176.010 177.584 -0.074 0.000 1.071 44 A CA -0.333 51.651 52.037 -0.087 0.000 0.685 44 A CB 2.175 21.101 19.000 -0.124 0.000 1.285 44 A HN -0.066 nan 8.150 nan 0.000 0.405 45 V N 0.206 120.081 119.914 -0.065 0.000 3.114 45 V HA 0.809 4.929 4.120 0.000 0.000 0.308 45 V C 0.724 176.781 176.094 -0.062 0.000 1.168 45 V CA 0.154 62.418 62.300 -0.060 0.000 1.015 45 V CB 2.482 34.275 31.823 -0.050 0.000 1.050 45 V HN 1.530 nan 8.190 nan 0.000 0.433 46 G N 1.815 110.578 108.800 -0.062 0.000 2.705 46 G HA2 0.574 4.534 3.960 0.000 0.000 0.299 46 G HA3 0.574 4.534 3.960 0.000 0.000 0.299 46 G C -2.085 172.767 174.900 -0.081 0.000 1.315 46 G CA -1.026 44.035 45.100 -0.065 0.000 1.045 46 G HN 0.544 nan 8.290 nan 0.000 0.517 47 P HA 0.156 nan 4.420 nan 0.000 0.214 47 P C 0.829 178.014 177.300 -0.193 0.000 1.163 47 P CA 1.936 64.949 63.100 -0.145 0.000 0.883 47 P CB -0.021 31.588 31.700 -0.152 0.000 0.788 48 G N -1.613 107.081 108.800 -0.178 0.000 2.440 48 G HA2 -0.071 3.889 3.960 0.000 0.000 0.684 48 G HA3 -0.071 3.889 3.960 0.000 0.000 0.684 48 G C -1.325 173.448 174.900 -0.212 0.000 1.309 48 G CA -1.108 43.887 45.100 -0.174 0.000 0.931 48 G HN 0.095 nan 8.290 nan 0.000 0.612 49 R N -0.347 120.074 120.500 -0.131 0.000 2.401 49 R HA 0.301 4.641 4.340 0.000 0.000 0.299 49 R C 0.100 176.339 176.300 -0.102 0.000 1.064 49 R CA -0.126 55.934 56.100 -0.066 0.000 1.000 49 R CB 0.542 30.838 30.300 -0.007 0.000 0.973 49 R HN 0.501 nan 8.270 nan 0.000 0.438 50 W N 1.297 122.594 121.300 -0.006 0.000 2.123 50 W HA 0.011 4.671 4.660 0.000 0.000 0.351 50 W C 1.229 177.745 176.519 -0.004 0.000 1.292 50 W CA 0.659 58.001 57.345 -0.005 0.000 1.263 50 W CB 0.170 29.627 29.460 -0.005 0.000 1.165 50 W HN 0.676 nan 8.180 nan 0.000 0.590 51 D N 1.089 121.682 120.400 0.322 0.000 2.362 51 D HA -0.018 4.622 4.640 0.000 0.000 0.238 51 D C 0.959 177.362 176.300 0.172 0.000 1.212 51 D CA -0.146 53.964 54.000 0.182 0.000 0.902 51 D CB 0.501 41.398 40.800 0.161 0.000 1.180 51 D HN 0.567 nan 8.370 nan 0.000 0.445 52 E N -0.508 119.752 120.200 0.100 0.000 2.204 52 E HA -0.045 4.305 4.350 0.000 0.000 0.194 52 E C 2.236 178.869 176.600 0.054 0.000 0.989 52 E CA 1.375 57.817 56.400 0.070 0.000 0.824 52 E CB -0.671 29.055 29.700 0.044 0.000 0.756 52 E HN 0.792 nan 8.360 nan 0.000 0.477 53 D N -0.755 119.682 120.400 0.062 0.000 2.347 53 D HA 0.103 4.743 4.640 0.000 0.000 0.213 53 D C 1.599 177.915 176.300 0.027 0.000 0.985 53 D CA 1.095 55.119 54.000 0.039 0.000 0.879 53 D CB -0.444 40.381 40.800 0.042 0.000 0.919 53 D HN 0.222 nan 8.370 nan 0.000 0.526 54 G N 0.602 109.452 108.800 0.083 0.000 2.189 54 G HA2 -0.412 3.548 3.960 0.000 0.000 0.267 54 G HA3 -0.412 3.548 3.960 0.000 0.000 0.267 54 G C 1.114 176.043 174.900 0.048 0.000 0.975 54 G CA 1.452 46.542 45.100 -0.017 0.000 0.644 54 G HN 0.819 nan 8.290 nan 0.000 0.537 55 E N 0.567 120.866 120.200 0.165 0.000 2.038 55 E HA -0.057 4.293 4.350 0.000 0.000 0.195 55 E C 1.260 178.104 176.600 0.407 0.000 1.000 55 E CA 1.359 57.870 56.400 0.185 0.000 0.803 55 E CB -0.227 29.544 29.700 0.118 0.000 0.750 55 E HN 0.774 nan 8.360 nan 0.000 0.448 56 K N -0.446 120.217 120.400 0.438 0.000 2.495 56 K HA 0.553 4.873 4.320 0.000 0.000 0.268 56 K C -1.048 175.512 176.600 -0.066 0.000 1.008 56 K CA -1.104 55.330 56.287 0.246 0.000 0.882 56 K CB 1.742 34.285 32.500 0.072 0.000 1.443 56 K HN -0.151 nan 8.250 nan 0.000 0.447 57 R N 0.848 121.029 120.500 -0.531 0.000 2.407 57 R HA 0.435 4.775 4.340 0.000 0.000 0.303 57 R C -0.274 175.853 176.300 -0.288 0.000 0.981 57 R CA -0.719 55.014 56.100 -0.612 0.000 0.905 57 R CB 1.052 30.829 30.300 -0.872 0.000 1.099 57 R HN 0.484 nan 8.270 nan 0.000 0.459 58 I N 4.163 124.616 120.570 -0.194 0.000 2.496 58 I HA 0.183 4.353 4.170 0.000 0.000 0.285 58 I C -1.944 174.097 176.117 -0.126 0.000 1.080 58 I CA -1.928 59.301 61.300 -0.117 0.000 1.404 58 I CB 0.650 38.608 38.000 -0.071 0.000 1.403 58 I HN 0.253 nan 8.210 nan 0.000 0.539 59 P HA 0.367 nan 4.420 nan 0.000 0.279 59 P C -0.795 176.467 177.300 -0.064 0.000 1.252 59 P CA -0.583 62.464 63.100 -0.089 0.000 0.811 59 P CB 0.780 32.435 31.700 -0.075 0.000 1.035 60 L N 1.695 122.882 121.223 -0.059 0.000 2.375 60 L HA 0.293 4.633 4.340 0.000 0.000 0.271 60 L C 0.660 177.511 176.870 -0.031 0.000 1.107 60 L CA -0.275 54.539 54.840 -0.043 0.000 0.806 60 L CB 0.442 42.474 42.059 -0.044 0.000 1.146 60 L HN 0.283 nan 8.230 nan 0.000 0.447 61 D N 2.081 122.469 120.400 -0.020 0.000 2.561 61 D HA 0.157 4.797 4.640 0.000 0.000 0.232 61 D C -0.168 176.128 176.300 -0.007 0.000 1.198 61 D CA 0.336 54.328 54.000 -0.013 0.000 0.826 61 D CB 0.476 41.272 40.800 -0.007 0.000 0.992 61 D HN 0.275 nan 8.370 nan 0.000 0.490 62 V N -2.737 117.170 119.914 -0.011 0.000 2.789 62 V HA 0.937 5.057 4.120 0.000 0.000 0.311 62 V C -0.610 175.476 176.094 -0.014 0.000 1.073 62 V CA -1.141 61.156 62.300 -0.006 0.000 0.921 62 V CB 1.967 33.790 31.823 -0.000 0.000 1.009 62 V HN 0.023 nan 8.190 nan 0.000 0.426 63 A N 2.407 125.222 122.820 -0.009 0.000 2.485 63 A HA 0.806 5.126 4.320 0.000 0.000 0.292 63 A C -0.234 177.344 177.584 -0.009 0.000 1.147 63 A CA -0.948 51.081 52.037 -0.013 0.000 0.750 63 A CB 1.094 20.087 19.000 -0.012 0.000 1.331 63 A HN 0.980 nan 8.150 nan 0.000 0.419 64 E N -0.158 120.034 120.200 -0.013 0.000 2.467 64 E HA 0.284 4.634 4.350 0.000 0.000 0.264 64 E C 1.113 177.716 176.600 0.003 0.000 1.020 64 E CA 1.051 57.446 56.400 -0.009 0.000 0.945 64 E CB 0.130 29.822 29.700 -0.014 0.000 0.942 64 E HN 1.656 nan 8.360 nan 0.000 0.449 65 G N 2.286 111.094 108.800 0.013 0.000 2.245 65 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 65 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 65 G C -0.047 174.867 174.900 0.024 0.000 0.985 65 G CA 0.284 45.397 45.100 0.021 0.000 0.625 65 G HN 0.617 nan 8.290 nan 0.000 0.536 66 D N 1.158 121.571 120.400 0.021 0.000 2.458 66 D HA 0.409 5.049 4.640 0.000 0.000 0.243 66 D C 0.600 176.925 176.300 0.042 0.000 1.146 66 D CA 1.037 55.053 54.000 0.027 0.000 0.877 66 D CB 1.223 42.036 40.800 0.022 0.000 1.176 66 D HN 0.162 nan 8.370 nan 0.000 0.461 67 T N 1.753 116.333 114.554 0.044 0.000 2.743 67 T HA 0.456 4.806 4.350 0.000 0.000 0.293 67 T C -0.143 174.598 174.700 0.067 0.000 0.945 67 T CA -0.703 61.431 62.100 0.058 0.000 1.030 67 T CB 0.145 69.040 68.868 0.045 0.000 0.912 67 T HN 0.186 nan 8.240 nan 0.000 0.483 68 V N 3.782 123.760 119.914 0.108 0.000 3.019 68 V HA 0.760 4.881 4.120 0.000 0.000 0.317 68 V C -0.501 175.689 176.094 0.160 0.000 1.094 68 V CA -1.193 61.188 62.300 0.134 0.000 1.000 68 V CB 1.726 33.647 31.823 0.163 0.000 1.060 68 V HN 0.840 nan 8.190 nan 0.000 0.443 69 I N 3.483 124.120 120.570 0.113 0.000 2.378 69 I HA 0.677 4.847 4.170 0.000 0.000 0.291 69 I C -0.669 175.496 176.117 0.079 0.000 0.992 69 I CA -0.484 60.812 61.300 -0.007 0.000 1.154 69 I CB 1.480 39.463 38.000 -0.029 0.000 1.315 69 I HN 0.935 nan 8.210 nan 0.000 0.448 70 Y N 3.277 123.589 120.300 0.021 0.000 2.677 70 Y HA 0.776 5.327 4.550 0.000 0.000 0.334 70 Y C -0.415 175.503 175.900 0.030 0.000 1.154 70 Y CA -1.337 56.782 58.100 0.030 0.000 1.070 70 Y CB 0.889 39.367 38.460 0.030 0.000 1.294 70 Y HN 0.478 nan 8.280 nan 0.000 0.475 71 S N -0.281 115.587 115.700 0.280 0.000 2.638 71 S HA 0.495 4.965 4.470 0.000 0.000 0.298 71 S C -0.400 174.371 174.600 0.286 0.000 1.111 71 S CA -0.973 57.332 58.200 0.175 0.000 1.027 71 S CB 1.906 65.270 63.200 0.273 0.000 1.064 71 S HN 0.758 nan 8.310 nan 0.000 0.525 72 K N -0.024 120.419 120.400 0.072 0.000 2.374 72 K HA 0.169 4.489 4.320 0.000 0.000 0.196 72 K C -0.726 175.895 176.600 0.034 0.000 1.023 72 K CA -0.105 56.235 56.287 0.088 0.000 1.103 72 K CB -0.231 32.284 32.500 0.025 0.000 0.848 72 K HN 0.566 nan 8.250 nan 0.000 0.528 73 Y N 1.372 121.720 120.300 0.079 0.000 2.811 73 Y HA -0.086 4.464 4.550 0.000 0.000 0.334 73 Y C 1.806 177.730 175.900 0.041 0.000 1.247 73 Y CA 1.242 59.372 58.100 0.050 0.000 1.526 73 Y CB 0.147 38.631 38.460 0.041 0.000 1.284 73 Y HN 0.413 nan 8.280 nan 0.000 0.586 74 G N 1.811 110.728 108.800 0.196 0.000 2.196 74 G HA2 -0.285 3.675 3.960 0.000 0.000 0.268 74 G HA3 -0.285 3.675 3.960 0.000 0.000 0.268 74 G C 0.643 175.587 174.900 0.074 0.000 0.975 74 G CA 0.083 45.252 45.100 0.114 0.000 0.648 74 G HN 1.187 nan 8.290 nan 0.000 0.538 75 G N -0.879 107.964 108.800 0.071 0.000 2.544 75 G HA2 0.505 4.465 3.960 0.000 0.000 0.242 75 G HA3 0.505 4.465 3.960 0.000 0.000 0.242 75 G C -0.015 174.904 174.900 0.032 0.000 1.247 75 G CA 0.816 45.940 45.100 0.040 0.000 0.840 75 G HN 0.727 nan 8.290 nan 0.000 0.578 76 T N 1.239 115.807 114.554 0.022 0.000 2.934 76 T HA 0.267 4.617 4.350 0.000 0.000 0.328 76 T C -0.134 174.586 174.700 0.032 0.000 1.068 76 T CA -0.447 61.668 62.100 0.025 0.000 1.018 76 T CB 1.248 70.127 68.868 0.019 0.000 1.009 76 T HN 0.649 nan 8.240 nan 0.000 0.471 77 E N 3.923 124.146 120.200 0.037 0.000 2.338 77 E HA 0.512 4.863 4.350 0.000 0.000 0.272 77 E C -0.474 176.161 176.600 0.059 0.000 1.029 77 E CA -0.573 55.856 56.400 0.049 0.000 0.872 77 E CB 0.601 30.324 29.700 0.037 0.000 1.015 77 E HN 0.745 nan 8.360 nan 0.000 0.417 78 I N 0.511 121.135 120.570 0.090 0.000 2.680 78 I HA 0.456 4.626 4.170 0.000 0.000 0.291 78 I C -1.601 174.605 176.117 0.148 0.000 1.244 78 I CA -0.998 60.365 61.300 0.105 0.000 1.042 78 I CB 1.917 39.981 38.000 0.106 0.000 1.277 78 I HN 0.289 nan 8.210 nan 0.000 0.423 79 K N 5.127 125.600 120.400 0.121 0.000 2.138 79 K HA 0.572 4.893 4.320 0.000 0.000 0.263 79 K C -1.701 175.027 176.600 0.214 0.000 0.965 79 K CA -0.816 55.532 56.287 0.103 0.000 0.868 79 K CB 2.016 34.535 32.500 0.033 0.000 1.083 79 K HN 0.608 nan 8.250 nan 0.000 0.443 80 Y N 1.850 122.190 120.300 0.067 0.000 2.323 80 Y HA 0.146 4.696 4.550 0.000 0.000 0.322 80 Y C -1.119 174.827 175.900 0.077 0.000 1.133 80 Y CA -0.984 57.181 58.100 0.109 0.000 1.093 80 Y CB 0.797 39.389 38.460 0.221 0.000 1.203 80 Y HN 0.896 nan 8.280 nan 0.000 0.427 81 N N 4.687 123.018 118.700 -0.614 0.000 2.688 81 N HA -0.218 4.522 4.740 0.000 0.000 0.258 81 N C 0.970 176.321 175.510 -0.264 0.000 1.016 81 N CA 1.213 53.958 53.050 -0.508 0.000 0.747 81 N CB -0.817 37.229 38.487 -0.734 0.000 0.895 81 N HN 1.366 nan 8.380 nan 0.000 0.543 82 G N -1.524 107.173 108.800 -0.171 0.000 2.253 82 G HA2 -0.322 3.638 3.960 0.000 0.000 0.251 82 G HA3 -0.322 3.638 3.960 0.000 0.000 0.251 82 G C -0.059 174.757 174.900 -0.141 0.000 0.998 82 G CA 0.527 45.551 45.100 -0.126 0.000 0.621 82 G HN 0.420 nan 8.290 nan 0.000 0.524 83 E N 0.741 120.831 120.200 -0.184 0.000 2.214 83 E HA 0.535 4.885 4.350 0.000 0.000 0.274 83 E C -0.318 176.012 176.600 -0.451 0.000 0.977 83 E CA -0.575 55.617 56.400 -0.347 0.000 0.827 83 E CB 1.560 30.980 29.700 -0.468 0.000 1.130 83 E HN 0.488 nan 8.360 nan 0.000 0.394 84 E N 2.537 122.452 120.200 -0.475 0.000 2.133 84 E HA 0.261 4.611 4.350 0.000 0.000 0.274 84 E C -1.139 175.208 176.600 -0.422 0.000 0.930 84 E CA -0.337 55.875 56.400 -0.314 0.000 0.770 84 E CB 0.646 30.263 29.700 -0.139 0.000 1.104 84 E HN 0.405 nan 8.360 nan 0.000 0.403 85 Y N 2.898 123.224 120.300 0.044 0.000 2.509 85 Y HA 0.509 5.059 4.550 0.000 0.000 0.341 85 Y C -0.079 175.822 175.900 0.003 0.000 1.038 85 Y CA -1.104 57.011 58.100 0.024 0.000 1.089 85 Y CB 1.773 40.250 38.460 0.028 0.000 1.241 85 Y HN 0.341 nan 8.280 nan 0.000 0.468 86 L N 3.456 124.779 121.223 0.167 0.000 2.409 86 L HA 0.487 4.827 4.340 0.000 0.000 0.272 86 L C -1.135 175.726 176.870 -0.015 0.000 0.980 86 L CA -0.476 54.389 54.840 0.042 0.000 0.826 86 L CB 1.908 43.955 42.059 -0.021 0.000 1.268 86 L HN 0.554 nan 8.230 nan 0.000 0.407 87 I N 5.577 126.138 120.570 -0.014 0.000 2.307 87 I HA 0.293 4.464 4.170 0.000 0.000 0.287 87 I C -0.492 175.597 176.117 -0.047 0.000 1.054 87 I CA -0.396 60.881 61.300 -0.038 0.000 1.218 87 I CB 0.616 38.602 38.000 -0.023 0.000 1.398 87 I HN 0.381 nan 8.210 nan 0.000 0.475 88 L N 3.307 124.482 121.223 -0.082 0.000 2.341 88 L HA 0.700 5.040 4.340 0.000 0.000 0.267 88 L C 0.213 177.053 176.870 -0.050 0.000 1.009 88 L CA -0.709 54.091 54.840 -0.066 0.000 0.819 88 L CB 1.662 43.649 42.059 -0.120 0.000 1.323 88 L HN 0.358 nan 8.230 nan 0.000 0.425 89 S N 0.847 116.537 115.700 -0.016 0.000 2.576 89 S HA 0.437 4.907 4.470 0.000 0.000 0.276 89 S C 1.357 175.952 174.600 -0.009 0.000 1.339 89 S CA 0.074 58.269 58.200 -0.008 0.000 1.039 89 S CB 1.276 64.482 63.200 0.010 0.000 0.902 89 S HN 0.973 nan 8.310 nan 0.000 0.516 90 A N 4.738 127.550 122.820 -0.012 0.000 1.978 90 A HA -0.089 4.231 4.320 0.000 0.000 0.220 90 A C 2.202 179.793 177.584 0.012 0.000 1.170 90 A CA 1.429 53.462 52.037 -0.008 0.000 0.636 90 A CB -0.589 18.402 19.000 -0.015 0.000 0.810 90 A HN 0.966 nan 8.150 nan 0.000 0.448 91 R N -0.206 120.304 120.500 0.016 0.000 2.200 91 R HA -0.122 4.218 4.340 0.000 0.000 0.234 91 R C 0.794 177.125 176.300 0.051 0.000 1.127 91 R CA 1.303 57.419 56.100 0.026 0.000 0.989 91 R CB -0.225 30.087 30.300 0.020 0.000 0.869 91 R HN 0.521 nan 8.270 nan 0.000 0.459 92 D N -0.152 120.288 120.400 0.067 0.000 2.323 92 D HA -0.012 4.628 4.640 0.000 0.000 0.209 92 D C 0.109 176.499 176.300 0.151 0.000 0.973 92 D CA 0.512 54.584 54.000 0.121 0.000 0.874 92 D CB 0.337 41.213 40.800 0.126 0.000 0.930 92 D HN -0.057 nan 8.370 nan 0.000 0.521 93 V N 2.615 122.592 119.914 0.104 0.000 2.427 93 V HA 0.056 4.176 4.120 0.000 0.000 0.268 93 V C 1.568 177.720 176.094 0.097 0.000 1.046 93 V CA 0.046 62.421 62.300 0.125 0.000 0.970 93 V CB 1.117 32.982 31.823 0.070 0.000 1.001 93 V HN 0.012 nan 8.190 nan 0.000 0.476 94 L N 3.998 125.285 121.223 0.107 0.000 2.298 94 L HA 0.540 4.880 4.340 0.000 0.000 0.209 94 L C 0.937 177.837 176.870 0.050 0.000 1.084 94 L CA 0.824 55.706 54.840 0.069 0.000 0.816 94 L CB -0.126 41.971 42.059 0.062 0.000 0.967 94 L HN 0.718 nan 8.230 nan 0.000 0.460 95 A N -0.104 122.749 122.820 0.055 0.000 2.599 95 A HA 0.649 4.969 4.320 0.000 0.000 0.290 95 A C -1.302 176.309 177.584 0.046 0.000 1.101 95 A CA -0.434 51.627 52.037 0.040 0.000 0.674 95 A CB 1.539 20.556 19.000 0.028 0.000 1.277 95 A HN -0.109 nan 8.150 nan 0.000 0.419 96 V N -0.675 119.259 119.914 0.034 0.000 2.680 96 V HA 0.910 5.030 4.120 0.000 0.000 0.309 96 V C 0.142 176.250 176.094 0.024 0.000 1.052 96 V CA -0.313 62.007 62.300 0.034 0.000 0.908 96 V CB 0.717 32.556 31.823 0.028 0.000 1.001 96 V HN 1.816 nan 8.190 nan 0.000 0.431 97 V N 0.000 119.928 119.914 0.023 0.000 2.409 97 V HA 0.000 4.120 4.120 0.000 0.000 0.244 97 V CA 0.000 62.309 62.300 0.016 0.000 1.235 97 V CB 0.000 31.830 31.823 0.012 0.000 1.184 97 V HN 0.000 nan 8.190 nan 0.000 0.556