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 1rp3_1_D DATA FIRST_RESID 3 DATA SEQUENCE NRIELSRLIG LLLETEXXXX XXXXXXXXXX XXDKVTLSKI AQELSKNDVE DATA SEQUENCE EKDLEKKVKE LKEKIEKGEY EVSDEKVVKG LIEFFT 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.509 175.510 -0.001 0.000 1.280 3 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 3 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 4 R N -0.305 120.194 120.500 -0.001 0.000 2.159 4 R HA 0.221 4.561 4.340 -0.000 0.000 0.237 4 R C 2.628 178.927 176.300 -0.001 0.000 1.131 4 R CA 2.419 58.519 56.100 -0.001 0.000 0.982 4 R CB -1.569 28.730 30.300 -0.001 0.000 0.868 4 R HN 1.881 nan 8.270 nan 0.000 0.453 5 I N 0.322 120.891 120.570 -0.001 0.000 2.353 5 I HA -0.035 4.135 4.170 -0.000 0.000 0.248 5 I C 2.428 178.544 176.117 -0.001 0.000 1.119 5 I CA 2.411 63.710 61.300 -0.001 0.000 1.417 5 I CB -0.725 37.274 38.000 -0.001 0.000 1.078 5 I HN 0.527 nan 8.210 nan 0.000 0.421 6 E N 0.199 120.398 120.200 -0.001 0.000 2.107 6 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 6 E C 1.893 178.493 176.600 -0.001 0.000 0.982 6 E CA 1.010 57.410 56.400 -0.001 0.000 0.809 6 E CB -0.248 29.452 29.700 -0.001 0.000 0.756 6 E HN 0.506 nan 8.360 nan 0.000 0.459 7 L N 0.679 121.901 121.223 -0.002 0.000 2.017 7 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 7 L C 2.643 179.512 176.870 -0.002 0.000 1.073 7 L CA 2.341 57.180 54.840 -0.002 0.000 0.745 7 L CB -1.544 40.514 42.059 -0.002 0.000 0.894 7 L HN 0.324 nan 8.230 nan 0.000 0.432 8 S N -0.907 114.792 115.700 -0.002 0.000 2.400 8 S HA -0.255 4.215 4.470 -0.000 0.000 0.232 8 S C 2.288 176.887 174.600 -0.002 0.000 1.025 8 S CA 1.584 59.783 58.200 -0.002 0.000 0.993 8 S CB -0.509 62.690 63.200 -0.002 0.000 0.808 8 S HN 0.323 nan 8.310 nan 0.000 0.478 9 R N -0.052 120.447 120.500 -0.001 0.000 2.062 9 R HA 0.003 4.343 4.340 -0.000 0.000 0.231 9 R C 1.853 178.152 176.300 -0.001 0.000 1.136 9 R CA 1.175 57.275 56.100 -0.001 0.000 0.948 9 R CB -0.346 29.953 30.300 -0.001 0.000 0.845 9 R HN 0.414 nan 8.270 nan 0.000 0.430 10 L N 1.095 122.317 121.223 -0.002 0.000 2.046 10 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 10 L C 2.391 179.260 176.870 -0.002 0.000 1.077 10 L CA 1.541 56.380 54.840 -0.002 0.000 0.747 10 L CB -0.971 41.087 42.059 -0.002 0.000 0.896 10 L HN 0.304 nan 8.230 nan 0.000 0.432 11 I N -0.494 120.074 120.570 -0.002 0.000 2.179 11 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 11 I C 2.586 178.702 176.117 -0.002 0.000 1.088 11 I CA 1.351 62.650 61.300 -0.002 0.000 1.357 11 I CB -0.766 37.232 38.000 -0.003 0.000 1.051 11 I HN 0.286 nan 8.210 nan 0.000 0.409 12 G N 1.157 109.956 108.800 -0.002 0.000 2.446 12 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 12 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 12 G C 1.696 176.596 174.900 -0.001 0.000 1.168 12 G CA 0.600 45.699 45.100 -0.002 0.000 0.771 12 G HN 0.275 nan 8.290 nan 0.000 0.551 13 L N -0.491 120.731 121.223 -0.001 0.000 2.079 13 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 13 L C 2.733 179.602 176.870 -0.001 0.000 1.081 13 L CA 0.517 55.356 54.840 -0.001 0.000 0.752 13 L CB -0.410 41.648 42.059 -0.001 0.000 0.896 13 L HN 0.221 nan 8.230 nan 0.000 0.433 14 L N -0.566 120.656 121.223 -0.002 0.000 2.023 14 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 14 L C 2.287 179.156 176.870 -0.002 0.000 1.073 14 L CA 1.568 56.407 54.840 -0.002 0.000 0.745 14 L CB -0.400 41.658 42.059 -0.002 0.000 0.900 14 L HN 0.029 nan 8.230 nan 0.000 0.435 15 L N 0.214 121.436 121.223 -0.002 0.000 2.131 15 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 15 L C 2.817 179.687 176.870 -0.002 0.000 1.092 15 L CA 2.258 57.097 54.840 -0.002 0.000 0.759 15 L CB -1.269 40.789 42.059 -0.002 0.000 0.903 15 L HN 0.502 nan 8.230 nan 0.000 0.435 16 E N -1.728 118.472 120.200 -0.001 0.000 2.170 16 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 16 E C 2.083 178.683 176.600 -0.001 0.000 0.981 16 E CA 1.214 57.614 56.400 -0.001 0.000 0.830 16 E CB -1.450 28.249 29.700 -0.001 0.000 0.775 16 E HN 0.601 nan 8.360 nan 0.000 0.470 17 T N -0.408 114.145 114.554 -0.001 0.000 2.977 17 T HA 0.312 4.662 4.350 -0.000 0.000 0.271 17 T C 1.296 175.995 174.700 -0.001 0.000 1.105 17 T CA 1.872 63.971 62.100 -0.001 0.000 1.116 17 T CB -0.509 68.359 68.868 -0.001 0.000 0.878 17 T HN 0.758 nan 8.240 nan 0.000 0.509 36 K N 0.078 120.478 120.400 -0.001 0.000 1.984 36 K HA 0.500 4.820 4.320 -0.000 0.000 0.209 36 K C 2.980 179.580 176.600 -0.001 0.000 1.046 36 K CA 3.622 59.909 56.287 -0.001 0.000 0.934 36 K CB -1.696 30.804 32.500 -0.000 0.000 0.717 36 K HN 1.753 nan 8.250 nan 0.000 0.438 37 V N 1.146 121.060 119.914 -0.001 0.000 2.252 37 V HA -0.184 3.936 4.120 -0.000 0.000 0.249 37 V C 2.938 179.031 176.094 -0.001 0.000 1.056 37 V CA 4.246 66.546 62.300 -0.001 0.000 1.022 37 V CB -1.893 29.930 31.823 -0.000 0.000 0.641 37 V HN 0.690 nan 8.190 nan 0.000 0.445 38 T N -0.940 113.614 114.554 -0.001 0.000 2.759 38 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 38 T C 2.024 176.723 174.700 -0.002 0.000 1.042 38 T CA 2.078 64.177 62.100 -0.001 0.000 1.140 38 T CB -0.277 68.590 68.868 -0.001 0.000 0.864 38 T HN 0.448 nan 8.240 nan 0.000 0.455 39 L N 1.337 122.559 121.223 -0.002 0.000 2.056 39 L HA 0.139 4.479 4.340 -0.000 0.000 0.207 39 L C 3.180 180.049 176.870 -0.002 0.000 1.078 39 L CA 2.239 57.078 54.840 -0.002 0.000 0.749 39 L CB -0.816 41.242 42.059 -0.002 0.000 0.901 39 L HN 0.426 nan 8.230 nan 0.000 0.433 40 S N -0.436 115.263 115.700 -0.001 0.000 2.399 40 S HA -0.201 4.269 4.470 -0.000 0.000 0.231 40 S C 2.204 176.803 174.600 -0.001 0.000 1.022 40 S CA 2.031 60.230 58.200 -0.001 0.000 0.983 40 S CB -0.694 62.505 63.200 -0.001 0.000 0.803 40 S HN 0.452 nan 8.310 nan 0.000 0.480 41 K N 1.009 121.408 120.400 -0.001 0.000 2.155 41 K HA 0.300 4.620 4.320 -0.000 0.000 0.203 41 K C 1.871 178.470 176.600 -0.002 0.000 1.052 41 K CA 1.124 57.410 56.287 -0.001 0.000 0.948 41 K CB -0.898 31.602 32.500 -0.001 0.000 0.728 41 K HN 0.628 nan 8.250 nan 0.000 0.448 42 I N 0.539 121.108 120.570 -0.002 0.000 2.315 42 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 42 I C 2.980 179.095 176.117 -0.003 0.000 1.117 42 I CA 1.023 62.322 61.300 -0.002 0.000 1.404 42 I CB -0.182 37.816 38.000 -0.003 0.000 1.071 42 I HN 0.391 nan 8.210 nan 0.000 0.419 43 A N -0.006 122.812 122.820 -0.002 0.000 1.898 43 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 43 A C 2.294 179.877 177.584 -0.002 0.000 1.181 43 A CA 1.201 53.237 52.037 -0.002 0.000 0.620 43 A CB -0.429 18.570 19.000 -0.002 0.000 0.819 43 A HN 0.338 nan 8.150 nan 0.000 0.442 44 Q N -0.685 119.114 119.800 -0.001 0.000 2.124 44 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 44 Q C 1.969 177.968 176.000 -0.001 0.000 0.977 44 Q CA 1.864 57.666 55.803 -0.001 0.000 0.850 44 Q CB -0.207 28.531 28.738 -0.001 0.000 0.901 44 Q HN 0.791 nan 8.270 nan 0.000 0.429 45 E N 0.027 120.226 120.200 -0.001 0.000 2.152 45 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 45 E C 1.626 178.225 176.600 -0.002 0.000 0.983 45 E CA 0.656 57.055 56.400 -0.002 0.000 0.818 45 E CB -0.003 29.696 29.700 -0.002 0.000 0.758 45 E HN 0.144 nan 8.360 nan 0.000 0.467 46 L N -0.144 121.078 121.223 -0.002 0.000 2.270 46 L HA 0.108 4.448 4.340 -0.000 0.000 0.210 46 L C 2.307 179.176 176.870 -0.002 0.000 1.104 46 L CA 1.185 56.023 54.840 -0.002 0.000 0.804 46 L CB -0.734 41.323 42.059 -0.003 0.000 0.937 46 L HN 0.096 nan 8.230 nan 0.000 0.450 47 S N 0.352 116.051 115.700 -0.002 0.000 2.419 47 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 47 S C 1.474 176.074 174.600 -0.001 0.000 1.016 47 S CA 0.951 59.151 58.200 -0.001 0.000 0.974 47 S CB -0.379 62.820 63.200 -0.001 0.000 0.786 47 S HN 0.367 nan 8.310 nan 0.000 0.492 48 K N 1.127 121.527 120.400 -0.001 0.000 2.062 48 K HA 0.421 4.741 4.320 -0.000 0.000 0.251 48 K C -0.322 176.278 176.600 -0.001 0.000 1.113 48 K CA 0.664 56.950 56.287 -0.001 0.000 1.096 48 K CB -1.900 30.600 32.500 -0.001 0.000 1.099 48 K HN 0.778 nan 8.250 nan 0.000 0.350 49 N N 0.216 118.915 118.700 -0.001 0.000 2.616 49 N HA 0.528 5.268 4.740 -0.000 0.000 0.281 49 N C 0.217 175.727 175.510 -0.000 0.000 1.145 49 N CA 0.235 53.285 53.050 -0.000 0.000 0.919 49 N CB 0.833 39.320 38.487 -0.000 0.000 1.509 49 N HN 0.629 nan 8.380 nan 0.000 0.537 50 D N -0.353 120.046 120.400 -0.001 0.000 2.441 50 D HA 0.528 5.168 4.640 -0.000 0.000 0.210 50 D C 1.903 178.202 176.300 -0.001 0.000 1.102 50 D CA 1.297 55.297 54.000 -0.001 0.000 0.840 50 D CB -0.056 40.743 40.800 -0.001 0.000 0.990 50 D HN 1.155 nan 8.370 nan 0.000 0.505 51 V N -0.227 119.687 119.914 -0.001 0.000 3.141 51 V HA 0.303 4.423 4.120 -0.000 0.000 0.265 51 V C 2.330 178.423 176.094 -0.000 0.000 1.126 51 V CA 2.492 64.791 62.300 -0.000 0.000 1.141 51 V CB -0.829 30.994 31.823 0.000 0.000 0.743 51 V HN 0.541 nan 8.190 nan 0.000 0.492 52 E N 0.305 120.505 120.200 0.000 0.000 2.122 52 E HA -0.019 4.331 4.350 -0.000 0.000 0.190 52 E C 2.077 178.676 176.600 -0.001 0.000 0.977 52 E CA 1.694 58.095 56.400 0.001 0.000 0.820 52 E CB -0.777 28.924 29.700 0.002 0.000 0.770 52 E HN 0.945 nan 8.360 nan 0.000 0.462 53 E N 0.494 120.693 120.200 -0.001 0.000 2.204 53 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 53 E C 2.350 178.948 176.600 -0.004 0.000 0.990 53 E CA 2.192 58.590 56.400 -0.003 0.000 0.821 53 E CB -1.183 28.515 29.700 -0.003 0.000 0.750 53 E HN 0.743 nan 8.360 nan 0.000 0.477 54 K N 1.158 121.556 120.400 -0.003 0.000 2.062 54 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 54 K C 1.969 178.567 176.600 -0.003 0.000 1.051 54 K CA 1.392 57.677 56.287 -0.003 0.000 0.941 54 K CB -0.584 31.915 32.500 -0.002 0.000 0.719 54 K HN 0.435 nan 8.250 nan 0.000 0.440 55 D N 0.123 120.522 120.400 -0.002 0.000 2.348 55 D HA 0.020 4.660 4.640 -0.000 0.000 0.216 55 D C 2.067 178.365 176.300 -0.004 0.000 0.970 55 D CA 1.256 55.255 54.000 -0.002 0.000 0.889 55 D CB 0.066 40.867 40.800 0.001 0.000 0.912 55 D HN 0.367 nan 8.370 nan 0.000 0.524 56 L N 0.965 122.185 121.223 -0.005 0.000 2.084 56 L HA 0.085 4.425 4.340 -0.000 0.000 0.202 56 L C 2.689 179.551 176.870 -0.013 0.000 1.074 56 L CA 2.053 56.888 54.840 -0.009 0.000 0.757 56 L CB -1.784 40.270 42.059 -0.009 0.000 0.918 56 L HN 0.196 nan 8.230 nan 0.000 0.444 57 E N 0.641 120.834 120.200 -0.012 0.000 2.209 57 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 57 E C 2.384 178.975 176.600 -0.015 0.000 0.993 57 E CA 2.822 59.213 56.400 -0.014 0.000 0.819 57 E CB -1.186 28.508 29.700 -0.011 0.000 0.745 57 E HN 0.925 nan 8.360 nan 0.000 0.477 58 K N 0.971 121.364 120.400 -0.011 0.000 1.973 58 K HA 0.002 4.322 4.320 -0.000 0.000 0.210 58 K C 2.281 178.873 176.600 -0.014 0.000 1.045 58 K CA 1.701 57.981 56.287 -0.010 0.000 0.937 58 K CB -0.699 31.798 32.500 -0.006 0.000 0.721 58 K HN 0.433 nan 8.250 nan 0.000 0.438 59 K N 0.211 120.603 120.400 -0.014 0.000 2.074 59 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 59 K C 2.133 178.712 176.600 -0.035 0.000 1.048 59 K CA 1.571 57.847 56.287 -0.018 0.000 0.926 59 K CB -0.524 31.968 32.500 -0.013 0.000 0.713 59 K HN 0.167 nan 8.250 nan 0.000 0.444 60 V N 1.044 120.936 119.914 -0.037 0.000 2.332 60 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 60 V C 2.762 178.825 176.094 -0.052 0.000 1.055 60 V CA 2.530 64.800 62.300 -0.050 0.000 1.038 60 V CB -0.928 30.871 31.823 -0.040 0.000 0.651 60 V HN 0.556 nan 8.190 nan 0.000 0.450 61 K N -0.013 120.365 120.400 -0.037 0.000 2.025 61 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 61 K C 2.241 178.820 176.600 -0.035 0.000 1.049 61 K CA 2.061 58.329 56.287 -0.032 0.000 0.933 61 K CB -1.316 31.171 32.500 -0.021 0.000 0.714 61 K HN 0.668 nan 8.250 nan 0.000 0.438 62 E N 0.879 121.061 120.200 -0.030 0.000 2.038 62 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 62 E C 2.141 178.715 176.600 -0.043 0.000 1.000 62 E CA 1.473 57.859 56.400 -0.023 0.000 0.803 62 E CB -0.765 28.930 29.700 -0.009 0.000 0.750 62 E HN 0.295 nan 8.360 nan 0.000 0.448 63 L N 0.812 121.988 121.223 -0.078 0.000 1.990 63 L HA -0.143 4.197 4.340 -0.000 0.000 0.213 63 L C 2.582 179.340 176.870 -0.187 0.000 1.072 63 L CA 2.627 57.363 54.840 -0.174 0.000 0.755 63 L CB -0.680 41.243 42.059 -0.226 0.000 0.889 63 L HN 0.452 nan 8.230 nan 0.000 0.432 64 K N -0.802 119.520 120.400 -0.130 0.000 2.209 64 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 64 K C 2.007 178.569 176.600 -0.064 0.000 1.048 64 K CA 1.453 57.679 56.287 -0.102 0.000 0.940 64 K CB 0.102 32.559 32.500 -0.073 0.000 0.729 64 K HN 0.471 nan 8.250 nan 0.000 0.451 65 E N 0.625 120.797 120.200 -0.046 0.000 2.072 65 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 65 E C 2.017 178.613 176.600 -0.006 0.000 0.982 65 E CA 1.653 58.041 56.400 -0.021 0.000 0.803 65 E CB -0.861 28.832 29.700 -0.013 0.000 0.755 65 E HN 0.536 nan 8.360 nan 0.000 0.453 66 K N 0.476 120.875 120.400 -0.003 0.000 2.097 66 K HA 0.162 4.481 4.320 -0.000 0.000 0.205 66 K C 2.248 178.885 176.600 0.061 0.000 1.050 66 K CA 1.259 57.574 56.287 0.047 0.000 0.938 66 K CB -0.639 31.921 32.500 0.099 0.000 0.718 66 K HN 0.513 nan 8.250 nan 0.000 0.442 67 I N 1.031 121.600 120.570 -0.003 0.000 2.233 67 I HA -0.150 4.020 4.170 -0.000 0.000 0.243 67 I C 3.232 179.359 176.117 0.016 0.000 1.093 67 I CA 1.507 62.812 61.300 0.008 0.000 1.380 67 I CB -0.296 37.650 38.000 -0.091 0.000 1.067 67 I HN 0.559 nan 8.210 nan 0.000 0.413 68 E N 1.365 121.563 120.200 -0.004 0.000 2.204 68 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 68 E C 2.204 178.811 176.600 0.011 0.000 0.990 68 E CA 1.686 58.086 56.400 0.001 0.000 0.821 68 E CB -0.885 28.810 29.700 -0.008 0.000 0.750 68 E HN 0.601 nan 8.360 nan 0.000 0.477 69 K N -0.369 120.042 120.400 0.018 0.000 2.444 69 K HA 0.460 4.780 4.320 -0.000 0.000 0.193 69 K C 1.823 178.441 176.600 0.031 0.000 1.024 69 K CA 0.893 57.193 56.287 0.022 0.000 1.077 69 K CB -0.929 31.584 32.500 0.022 0.000 0.833 69 K HN 1.512 nan 8.250 nan 0.000 0.517 70 G N 1.065 109.889 108.800 0.041 0.000 2.295 70 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.287 70 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.287 70 G C 0.159 175.093 174.900 0.057 0.000 1.055 70 G CA 0.512 45.642 45.100 0.050 0.000 0.922 70 G HN 0.663 nan 8.290 nan 0.000 0.503 71 E N -1.334 118.914 120.200 0.080 0.000 2.734 71 E HA 0.238 4.588 4.350 -0.000 0.000 0.211 71 E C -0.453 176.216 176.600 0.116 0.000 0.991 71 E CA -0.525 55.919 56.400 0.073 0.000 1.065 71 E CB 0.726 30.460 29.700 0.057 0.000 1.047 71 E HN 0.505 nan 8.360 nan 0.000 0.470 72 Y N 2.466 122.767 120.300 0.000 0.000 2.356 72 Y HA 0.176 4.726 4.550 -0.000 0.000 0.334 72 Y C -0.458 175.442 175.900 0.000 0.000 0.958 72 Y CA -1.247 56.853 58.100 0.000 0.000 1.196 72 Y CB 0.625 39.084 38.460 -0.001 0.000 1.137 72 Y HN -0.020 nan 8.280 nan 0.000 0.485 73 E N 4.139 124.067 120.200 -0.455 0.000 2.249 73 E HA 0.571 4.921 4.350 -0.000 0.000 0.280 73 E C -1.587 174.756 176.600 -0.430 0.000 1.016 73 E CA -0.925 55.279 56.400 -0.327 0.000 0.830 73 E CB 1.795 31.372 29.700 -0.205 0.000 1.081 73 E HN 0.340 nan 8.360 nan 0.000 0.395 74 V N 3.397 123.198 119.914 -0.189 0.000 2.370 74 V HA 0.429 4.549 4.120 -0.000 0.000 0.283 74 V C -0.349 175.699 176.094 -0.077 0.000 1.023 74 V CA -0.327 61.908 62.300 -0.108 0.000 0.857 74 V CB 0.839 32.661 31.823 -0.001 0.000 0.985 74 V HN 0.852 nan 8.190 nan 0.000 0.443 75 S N 1.517 117.173 115.700 -0.073 0.000 2.569 75 S HA 0.453 4.923 4.470 -0.000 0.000 0.280 75 S C 0.164 174.749 174.600 -0.025 0.000 1.111 75 S CA -0.787 57.385 58.200 -0.047 0.000 0.887 75 S CB 1.956 65.121 63.200 -0.058 0.000 1.095 75 S HN 0.495 nan 8.310 nan 0.000 0.476 76 D N 1.420 121.811 120.400 -0.014 0.000 2.158 76 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 76 D C 1.472 177.772 176.300 -0.000 0.000 0.995 76 D CA 1.703 55.701 54.000 -0.004 0.000 0.846 76 D CB -0.121 40.677 40.800 -0.003 0.000 0.941 76 D HN 0.710 nan 8.370 nan 0.000 0.456 77 E N 0.619 120.814 120.200 -0.007 0.000 2.031 77 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 77 E C 1.954 178.554 176.600 0.001 0.000 0.994 77 E CA 1.012 57.410 56.400 -0.004 0.000 0.800 77 E CB -0.093 29.601 29.700 -0.011 0.000 0.752 77 E HN 0.252 nan 8.360 nan 0.000 0.447 78 K N 0.150 120.544 120.400 -0.010 0.000 2.097 78 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 78 K C 2.132 178.744 176.600 0.020 0.000 1.050 78 K CA 1.056 57.342 56.287 -0.002 0.000 0.938 78 K CB -0.168 32.315 32.500 -0.028 0.000 0.718 78 K HN -0.018 nan 8.250 nan 0.000 0.442 79 V N 1.092 121.017 119.914 0.020 0.000 2.287 79 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 79 V C 2.276 178.401 176.094 0.051 0.000 1.053 79 V CA 1.540 63.861 62.300 0.035 0.000 1.027 79 V CB -0.326 31.514 31.823 0.028 0.000 0.646 79 V HN 0.087 nan 8.190 nan 0.000 0.447 80 V N 0.215 120.154 119.914 0.041 0.000 2.295 80 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 80 V C 2.938 179.071 176.094 0.065 0.000 1.049 80 V CA 2.631 64.961 62.300 0.051 0.000 1.024 80 V CB -1.105 30.737 31.823 0.033 0.000 0.648 80 V HN 0.685 nan 8.190 nan 0.000 0.447 81 K N 0.353 120.784 120.400 0.052 0.000 2.097 81 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 81 K C 2.242 178.889 176.600 0.078 0.000 1.049 81 K CA 1.745 58.065 56.287 0.056 0.000 0.933 81 K CB -1.614 30.909 32.500 0.038 0.000 0.717 81 K HN 0.609 nan 8.250 nan 0.000 0.442 82 G N 0.856 109.703 108.800 0.078 0.000 2.433 82 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 82 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 82 G C 1.825 176.814 174.900 0.149 0.000 1.186 82 G CA 1.003 46.157 45.100 0.090 0.000 0.779 82 G HN 0.412 nan 8.290 nan 0.000 0.543 83 L N 0.128 121.461 121.223 0.183 0.000 2.017 83 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 83 L C 2.873 179.986 176.870 0.404 0.000 1.073 83 L CA 0.772 55.817 54.840 0.342 0.000 0.745 83 L CB -0.331 41.888 42.059 0.267 0.000 0.894 83 L HN 0.188 nan 8.230 nan 0.000 0.432 84 I N 0.016 120.726 120.570 0.234 0.000 2.252 84 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 84 I C 3.116 179.330 176.117 0.160 0.000 1.102 84 I CA 1.486 62.898 61.300 0.188 0.000 1.385 84 I CB -0.658 37.407 38.000 0.109 0.000 1.064 84 I HN 0.355 nan 8.210 nan 0.000 0.414 85 E N 0.785 121.065 120.200 0.134 0.000 2.150 85 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 85 E C 1.889 178.538 176.600 0.082 0.000 0.985 85 E CA 1.300 57.755 56.400 0.091 0.000 0.814 85 E CB -0.954 28.795 29.700 0.081 0.000 0.752 85 E HN 0.530 nan 8.360 nan 0.000 0.466 86 F N -0.169 119.753 119.950 -0.047 0.000 2.118 86 F HA 0.112 4.639 4.527 0.000 0.000 0.293 86 F C 1.913 177.556 175.800 -0.262 0.000 1.102 86 F CA 1.299 59.171 58.000 -0.214 0.000 1.247 86 F CB -0.094 38.670 39.000 -0.394 0.000 1.017 86 F HN 0.170 nan 8.300 nan 0.000 0.475 87 F N 0.423 120.410 119.950 0.062 0.000 2.502 87 F HA 0.065 4.592 4.527 -0.000 0.000 0.298 87 F C 1.229 176.984 175.800 -0.075 0.000 1.111 87 F CA 0.910 58.887 58.000 -0.038 0.000 1.445 87 F CB -0.836 38.221 39.000 0.096 0.000 1.081 87 F HN 0.002 nan 8.300 nan 0.000 0.558 88 T N 0.000 114.601 114.554 0.078 0.000 3.816 88 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 88 T CA 0.000 62.120 62.100 0.034 0.000 1.349 88 T CB 0.000 68.904 68.868 0.061 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658