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 3hdg_1_B DATA FIRST_RESID 7 DATA SEQUENCE VALKILIVED DTDAREWLST IISNHFPEVW SAGDGEEGER LFGLHAPDVI DATA SEQUENCE ITDIRXPKLG GLEXLDRIKA GGAKPYVIVI SXXSEXKYFI KAIELGVHLF DATA SEQUENCE LPKPIEPGRL XETLEDFRHI KLAKE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.132 176.094 0.064 0.000 1.182 7 V CA 0.000 62.331 62.300 0.051 0.000 1.235 7 V CB 0.000 31.848 31.823 0.042 0.000 1.184 8 A N 1.241 124.101 122.820 0.066 0.000 2.445 8 A HA 0.599 4.918 4.320 -0.001 0.000 0.242 8 A C -0.424 177.225 177.584 0.109 0.000 1.075 8 A CA 0.117 52.203 52.037 0.083 0.000 0.777 8 A CB 0.415 19.454 19.000 0.065 0.000 1.013 8 A HN 0.514 nan 8.150 nan 0.000 0.493 9 L N 2.016 123.330 121.223 0.152 0.000 2.361 9 L HA 0.284 4.623 4.340 -0.001 0.000 0.278 9 L C 0.076 177.004 176.870 0.097 0.000 1.113 9 L CA 0.454 55.369 54.840 0.125 0.000 0.849 9 L CB 0.276 42.408 42.059 0.120 0.000 1.155 9 L HN 0.624 nan 8.230 nan 0.000 0.452 10 K N 6.970 127.435 120.400 0.107 0.000 2.211 10 K HA 0.524 4.843 4.320 -0.001 0.000 0.275 10 K C -0.962 175.723 176.600 0.142 0.000 1.024 10 K CA -0.283 56.112 56.287 0.179 0.000 0.887 10 K CB 1.324 34.041 32.500 0.363 0.000 1.084 10 K HN 0.539 nan 8.250 nan 0.000 0.463 11 I N 3.829 124.450 120.570 0.085 0.000 2.433 11 I HA 0.252 4.421 4.170 -0.001 0.000 0.292 11 I C -1.032 175.198 176.117 0.189 0.000 1.001 11 I CA -1.254 60.086 61.300 0.066 0.000 1.119 11 I CB 1.557 39.509 38.000 -0.080 0.000 1.289 11 I HN 0.351 nan 8.210 nan 0.000 0.438 12 L N 8.185 129.534 121.223 0.210 0.000 2.305 12 L HA 0.609 4.948 4.340 -0.001 0.000 0.284 12 L C -0.914 176.048 176.870 0.153 0.000 1.013 12 L CA -0.104 54.887 54.840 0.251 0.000 0.819 12 L CB 1.153 43.383 42.059 0.285 0.000 1.227 12 L HN 0.404 nan 8.230 nan 0.000 0.417 13 I N 5.883 126.535 120.570 0.136 0.000 2.339 13 I HA 0.411 4.580 4.170 -0.001 0.000 0.290 13 I C -0.749 175.427 176.117 0.098 0.000 0.994 13 I CA -0.776 60.580 61.300 0.094 0.000 1.191 13 I CB 1.710 39.752 38.000 0.070 0.000 1.343 13 I HN 0.283 nan 8.210 nan 0.000 0.458 14 V N 5.315 125.277 119.914 0.080 0.000 2.325 14 V HA 0.411 4.530 4.120 -0.001 0.000 0.280 14 V C -0.473 175.655 176.094 0.057 0.000 1.016 14 V CA -0.470 61.871 62.300 0.068 0.000 0.818 14 V CB 1.105 32.961 31.823 0.054 0.000 1.019 14 V HN 0.724 nan 8.190 nan 0.000 0.434 15 E N 3.066 123.304 120.200 0.062 0.000 2.263 15 E HA 0.380 4.729 4.350 -0.001 0.000 0.268 15 E C 0.300 176.931 176.600 0.052 0.000 0.884 15 E CA -0.564 55.872 56.400 0.060 0.000 0.766 15 E CB 1.853 31.602 29.700 0.081 0.000 1.196 15 E HN 0.546 nan 8.360 nan 0.000 0.416 16 D N 2.285 122.709 120.400 0.039 0.000 2.317 16 D HA -0.060 4.579 4.640 -0.001 0.000 0.211 16 D C -0.080 176.242 176.300 0.036 0.000 0.966 16 D CA 0.186 54.206 54.000 0.033 0.000 0.876 16 D CB 0.036 40.848 40.800 0.021 0.000 0.927 16 D HN 0.382 nan 8.370 nan 0.000 0.519 17 D N -0.348 120.077 120.400 0.041 0.000 2.317 17 D HA 0.140 4.779 4.640 -0.001 0.000 0.252 17 D C 0.937 177.269 176.300 0.052 0.000 1.174 17 D CA 0.003 54.027 54.000 0.039 0.000 0.866 17 D CB 1.339 42.159 40.800 0.034 0.000 1.127 17 D HN -0.205 nan 8.370 nan 0.000 0.467 18 T N 2.636 117.217 114.554 0.045 0.000 2.684 18 T HA -0.174 4.175 4.350 -0.001 0.000 0.267 18 T C 1.108 175.848 174.700 0.067 0.000 1.036 18 T CA 1.200 63.332 62.100 0.053 0.000 1.148 18 T CB -0.118 68.775 68.868 0.041 0.000 0.863 18 T HN 0.503 nan 8.240 nan 0.000 0.436 19 D N 1.084 121.518 120.400 0.057 0.000 2.084 19 D HA -0.057 4.582 4.640 -0.001 0.000 0.194 19 D C 2.402 178.771 176.300 0.115 0.000 0.990 19 D CA 1.410 55.449 54.000 0.065 0.000 0.826 19 D CB -0.339 40.474 40.800 0.021 0.000 0.971 19 D HN 0.410 nan 8.370 nan 0.000 0.453 20 A N 0.971 123.851 122.820 0.100 0.000 1.969 20 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 20 A C 2.179 179.909 177.584 0.243 0.000 1.169 20 A CA 1.332 53.472 52.037 0.172 0.000 0.635 20 A CB -0.426 18.639 19.000 0.107 0.000 0.810 20 A HN 0.098 nan 8.150 nan 0.000 0.445 21 R N 0.012 120.606 120.500 0.157 0.000 2.066 21 R HA -0.137 4.202 4.340 -0.001 0.000 0.232 21 R C 1.972 178.349 176.300 0.129 0.000 1.131 21 R CA 1.739 57.917 56.100 0.130 0.000 0.955 21 R CB -0.255 30.101 30.300 0.093 0.000 0.851 21 R HN 0.673 nan 8.270 nan 0.000 0.432 22 E N -0.846 119.434 120.200 0.133 0.000 2.150 22 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 22 E C 1.603 178.291 176.600 0.147 0.000 0.985 22 E CA 1.087 57.555 56.400 0.113 0.000 0.814 22 E CB -0.236 29.525 29.700 0.101 0.000 0.752 22 E HN 0.471 nan 8.360 nan 0.000 0.466 23 W N 1.907 123.219 121.300 0.021 0.000 2.379 23 W HA -0.130 4.529 4.660 -0.001 0.000 0.307 23 W C 1.778 178.313 176.519 0.028 0.000 1.200 23 W CA 1.203 58.562 57.345 0.022 0.000 1.297 23 W CB -0.375 29.098 29.460 0.022 0.000 1.140 23 W HN -0.084 nan 8.180 nan 0.000 0.507 24 L N 0.233 121.474 121.223 0.030 0.000 2.012 24 L HA -0.296 4.043 4.340 -0.001 0.000 0.210 24 L C 2.858 179.621 176.870 -0.179 0.000 1.073 24 L CA 1.899 56.629 54.840 -0.183 0.000 0.748 24 L CB -1.425 40.655 42.059 0.036 0.000 0.891 24 L HN 0.072 nan 8.230 nan 0.000 0.431 25 S N -0.886 114.772 115.700 -0.069 0.000 2.356 25 S HA -0.206 4.263 4.470 -0.001 0.000 0.223 25 S C 2.003 176.546 174.600 -0.096 0.000 1.032 25 S CA 2.099 60.260 58.200 -0.065 0.000 1.005 25 S CB -0.259 62.928 63.200 -0.021 0.000 0.867 25 S HN 0.445 nan 8.310 nan 0.000 0.449 26 T N 3.087 117.580 114.554 -0.102 0.000 2.684 26 T HA -0.049 4.300 4.350 -0.001 0.000 0.267 26 T C 1.797 176.411 174.700 -0.143 0.000 1.036 26 T CA 1.525 63.563 62.100 -0.102 0.000 1.148 26 T CB -0.344 68.484 68.868 -0.066 0.000 0.863 26 T HN 0.320 nan 8.240 nan 0.000 0.436 27 I N 1.029 121.434 120.570 -0.274 0.000 2.179 27 I HA -0.080 4.089 4.170 -0.001 0.000 0.242 27 I C 2.394 178.481 176.117 -0.050 0.000 1.088 27 I CA 1.216 62.369 61.300 -0.245 0.000 1.357 27 I CB -1.278 36.391 38.000 -0.552 0.000 1.051 27 I HN 0.283 nan 8.210 nan 0.000 0.409 28 I N 1.079 121.601 120.570 -0.080 0.000 2.252 28 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 28 I C 2.618 178.814 176.117 0.131 0.000 1.102 28 I CA 1.664 63.000 61.300 0.061 0.000 1.385 28 I CB -0.331 37.656 38.000 -0.021 0.000 1.064 28 I HN 0.271 nan 8.210 nan 0.000 0.414 29 S N -0.236 115.467 115.700 0.005 0.000 2.507 29 S HA -0.153 4.316 4.470 -0.001 0.000 0.235 29 S C 1.530 176.090 174.600 -0.066 0.000 0.988 29 S CA 1.126 59.305 58.200 -0.035 0.000 0.944 29 S CB -0.882 62.263 63.200 -0.092 0.000 0.762 29 S HN 0.484 nan 8.310 nan 0.000 0.526 30 N N 0.269 118.927 118.700 -0.071 0.000 2.459 30 N HA -0.034 4.705 4.740 -0.001 0.000 0.181 30 N C 1.014 176.257 175.510 -0.445 0.000 1.046 30 N CA 1.014 53.923 53.050 -0.236 0.000 0.904 30 N CB 0.034 38.367 38.487 -0.258 0.000 0.964 30 N HN 0.607 nan 8.380 nan 0.000 0.444 31 H N -2.591 116.390 119.070 -0.149 0.000 3.205 31 H HA 0.254 4.810 4.556 -0.001 0.000 0.252 31 H C -0.854 174.070 175.328 -0.673 0.000 1.015 31 H CA 0.011 55.842 56.048 -0.362 0.000 1.192 31 H CB 0.648 30.202 29.762 -0.346 0.000 1.474 31 H HN -0.039 nan 8.280 nan 0.000 0.484 32 F N 2.264 122.215 119.950 0.001 0.000 2.507 32 F HA 0.292 4.818 4.527 -0.001 0.000 0.328 32 F C -1.702 174.022 175.800 -0.127 0.000 1.136 32 F CA -2.453 55.511 58.000 -0.060 0.000 0.930 32 F CB 2.242 41.208 39.000 -0.058 0.000 1.166 32 F HN -0.098 nan 8.300 nan 0.000 0.436 33 P HA -0.138 nan 4.420 nan 0.000 0.215 33 P C -0.015 177.149 177.300 -0.227 0.000 1.157 33 P CA 1.264 64.296 63.100 -0.115 0.000 0.859 33 P CB 0.349 31.990 31.700 -0.099 0.000 0.786 34 E N 1.065 121.127 120.200 -0.230 0.000 1.774 34 E HA 0.220 4.570 4.350 -0.001 0.000 0.265 34 E C -0.380 175.769 176.600 -0.750 0.000 1.207 34 E CA -0.022 56.050 56.400 -0.547 0.000 1.054 34 E CB -0.103 29.446 29.700 -0.252 0.000 1.074 34 E HN 0.088 nan 8.360 nan 0.000 0.433 35 V N 3.217 122.579 119.914 -0.919 0.000 2.531 35 V HA 0.423 4.542 4.120 -0.001 0.000 0.301 35 V C -0.339 175.266 176.094 -0.814 0.000 1.034 35 V CA -0.953 60.963 62.300 -0.640 0.000 0.865 35 V CB 1.916 33.564 31.823 -0.291 0.000 0.995 35 V HN 0.447 nan 8.190 nan 0.000 0.424 36 W N 1.911 123.180 121.300 -0.052 0.000 2.864 36 W HA 0.754 5.413 4.660 -0.002 0.000 0.343 36 W C -0.046 176.474 176.519 0.002 0.000 1.109 36 W CA -0.657 56.661 57.345 -0.046 0.000 1.192 36 W CB 2.398 31.817 29.460 -0.069 0.000 1.426 36 W HN 0.609 nan 8.180 nan 0.000 0.529 37 S N 0.686 116.524 115.700 0.230 0.000 2.540 37 S HA 0.891 5.360 4.470 -0.001 0.000 0.275 37 S C -1.070 173.615 174.600 0.142 0.000 1.123 37 S CA -0.781 57.511 58.200 0.153 0.000 0.907 37 S CB 2.288 65.544 63.200 0.094 0.000 1.081 37 S HN 0.674 nan 8.310 nan 0.000 0.476 38 A N 0.959 123.850 122.820 0.117 0.000 2.469 38 A HA 0.885 5.204 4.320 -0.001 0.000 0.299 38 A C 0.657 178.284 177.584 0.072 0.000 1.098 38 A CA -0.577 51.516 52.037 0.094 0.000 0.737 38 A CB 1.149 20.204 19.000 0.092 0.000 1.312 38 A HN 1.496 nan 8.150 nan 0.000 0.414 39 G N -0.332 108.504 108.800 0.059 0.000 3.126 39 G HA2 0.427 4.386 3.960 -0.001 0.000 0.224 39 G HA3 0.427 4.386 3.960 -0.001 0.000 0.224 39 G C -0.144 174.778 174.900 0.037 0.000 1.142 39 G CA 0.801 45.930 45.100 0.048 0.000 0.759 39 G HN 1.029 nan 8.290 nan 0.000 0.550 40 D N -4.016 116.405 120.400 0.035 0.000 2.671 40 D HA 0.367 5.007 4.640 -0.001 0.000 0.273 40 D C 1.172 177.485 176.300 0.021 0.000 1.264 40 D CA -0.083 53.931 54.000 0.023 0.000 0.788 40 D CB 0.456 41.267 40.800 0.019 0.000 1.324 40 D HN -0.098 nan 8.370 nan 0.000 0.424 41 G N -0.639 108.167 108.800 0.010 0.000 2.470 41 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.220 41 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.220 41 G C 0.876 175.780 174.900 0.007 0.000 1.121 41 G CA 0.716 45.819 45.100 0.004 0.000 0.766 41 G HN 0.559 nan 8.290 nan 0.000 0.553 42 E N 0.249 120.455 120.200 0.010 0.000 2.028 42 E HA -0.063 4.286 4.350 -0.001 0.000 0.190 42 E C 2.420 179.032 176.600 0.019 0.000 0.984 42 E CA 0.797 57.203 56.400 0.010 0.000 0.800 42 E CB -0.066 29.639 29.700 0.009 0.000 0.758 42 E HN 0.520 nan 8.360 nan 0.000 0.448 43 E N 0.327 120.543 120.200 0.026 0.000 2.085 43 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 43 E C 2.158 178.788 176.600 0.049 0.000 0.994 43 E CA 0.974 57.395 56.400 0.036 0.000 0.801 43 E CB -0.269 29.458 29.700 0.045 0.000 0.743 43 E HN 0.297 nan 8.360 nan 0.000 0.453 44 G N 1.260 110.092 108.800 0.054 0.000 2.476 44 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.218 44 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.218 44 G C 1.430 176.382 174.900 0.086 0.000 1.164 44 G CA 1.077 46.220 45.100 0.073 0.000 0.768 44 G HN 0.324 nan 8.290 nan 0.000 0.560 45 E N 0.070 120.300 120.200 0.050 0.000 2.106 45 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 45 E C 2.455 179.101 176.600 0.077 0.000 0.984 45 E CA 0.792 57.225 56.400 0.054 0.000 0.806 45 E CB -0.142 29.563 29.700 0.009 0.000 0.750 45 E HN 0.465 nan 8.360 nan 0.000 0.458 46 R N 0.304 120.825 120.500 0.035 0.000 2.066 46 R HA -0.076 4.264 4.340 -0.001 0.000 0.232 46 R C 2.535 178.810 176.300 -0.043 0.000 1.131 46 R CA 1.134 57.231 56.100 -0.006 0.000 0.955 46 R CB -0.229 30.062 30.300 -0.015 0.000 0.851 46 R HN 0.245 nan 8.270 nan 0.000 0.432 47 L N 0.120 121.339 121.223 -0.006 0.000 2.079 47 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 47 L C 2.327 179.148 176.870 -0.082 0.000 1.081 47 L CA 1.209 56.026 54.840 -0.037 0.000 0.752 47 L CB -0.456 41.653 42.059 0.083 0.000 0.896 47 L HN 0.245 nan 8.230 nan 0.000 0.433 48 F N 0.774 120.670 119.950 -0.090 0.000 2.075 48 F HA -0.147 4.379 4.527 -0.001 0.000 0.297 48 F C 2.280 177.995 175.800 -0.142 0.000 1.113 48 F CA 1.708 59.654 58.000 -0.090 0.000 1.218 48 F CB -0.627 38.340 39.000 -0.055 0.000 0.984 48 F HN -0.017 nan 8.300 nan 0.000 0.472 49 G N 0.424 109.207 108.800 -0.028 0.000 2.422 49 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.218 49 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.218 49 G C 1.778 176.495 174.900 -0.305 0.000 1.146 49 G CA 1.029 46.051 45.100 -0.130 0.000 0.769 49 G HN 0.432 nan 8.290 nan 0.000 0.547 50 L N -0.569 120.408 121.223 -0.409 0.000 2.093 50 L HA 0.011 4.350 4.340 -0.001 0.000 0.208 50 L C 2.122 178.457 176.870 -0.891 0.000 1.085 50 L CA 0.959 55.403 54.840 -0.660 0.000 0.755 50 L CB -0.159 41.375 42.059 -0.875 0.000 0.904 50 L HN 0.301 nan 8.230 nan 0.000 0.435 51 H N -1.185 117.547 119.070 -0.564 0.000 3.058 51 H HA 0.342 4.897 4.556 -0.001 0.000 0.266 51 H C 0.942 175.926 175.328 -0.572 0.000 1.135 51 H CA 0.410 56.034 56.048 -0.707 0.000 1.174 51 H CB 0.420 29.293 29.762 -1.482 0.000 1.581 51 H HN 0.154 nan 8.280 nan 0.000 0.553 52 A N 2.755 125.220 122.820 -0.591 0.000 2.103 52 A HA -0.159 4.161 4.320 -0.001 0.000 0.269 52 A C -2.141 175.172 177.584 -0.452 0.000 1.346 52 A CA -0.028 51.572 52.037 -0.729 0.000 0.755 52 A CB -1.369 17.376 19.000 -0.424 0.000 1.146 52 A HN 0.245 nan 8.150 nan 0.000 0.330 53 P HA 0.190 nan 4.420 nan 0.000 0.272 53 P C 0.226 177.543 177.300 0.029 0.000 1.230 53 P CA -0.174 62.923 63.100 -0.005 0.000 0.788 53 P CB 0.729 32.525 31.700 0.160 0.000 0.949 54 D N -0.132 120.306 120.400 0.063 0.000 2.183 54 D HA 0.032 4.671 4.640 -0.001 0.000 0.205 54 D C 0.435 176.738 176.300 0.006 0.000 0.962 54 D CA 1.177 55.193 54.000 0.027 0.000 0.849 54 D CB 0.328 41.157 40.800 0.049 0.000 0.978 54 D HN 0.137 nan 8.370 nan 0.000 0.488 55 V N 1.629 121.555 119.914 0.020 0.000 2.680 55 V HA 0.411 4.530 4.120 -0.001 0.000 0.309 55 V C -0.082 176.046 176.094 0.056 0.000 1.052 55 V CA -0.723 61.557 62.300 -0.034 0.000 0.908 55 V CB 2.641 34.410 31.823 -0.091 0.000 1.001 55 V HN -0.084 nan 8.190 nan 0.000 0.431 56 I N 4.937 125.533 120.570 0.043 0.000 2.418 56 I HA 0.500 4.670 4.170 -0.001 0.000 0.287 56 I C -0.818 175.326 176.117 0.045 0.000 1.008 56 I CA -0.340 61.003 61.300 0.071 0.000 1.104 56 I CB 1.905 39.933 38.000 0.048 0.000 1.264 56 I HN 0.431 nan 8.210 nan 0.000 0.438 57 I N 5.361 125.963 120.570 0.054 0.000 2.359 57 I HA 0.341 4.510 4.170 -0.001 0.000 0.284 57 I C -0.061 176.084 176.117 0.046 0.000 1.018 57 I CA -0.151 61.178 61.300 0.048 0.000 1.173 57 I CB 1.675 39.704 38.000 0.049 0.000 1.326 57 I HN 0.492 nan 8.210 nan 0.000 0.462 58 T N 3.594 118.166 114.554 0.030 0.000 2.900 58 T HA 0.296 4.645 4.350 -0.001 0.000 0.295 58 T C -0.655 174.057 174.700 0.021 0.000 1.044 58 T CA -0.501 61.614 62.100 0.024 0.000 0.995 58 T CB 1.899 70.770 68.868 0.006 0.000 1.072 58 T HN 0.410 nan 8.240 nan 0.000 0.473 59 D N 1.547 121.959 120.400 0.020 0.000 2.377 59 D HA 0.389 5.028 4.640 -0.001 0.000 0.245 59 D C 1.183 177.470 176.300 -0.022 0.000 1.196 59 D CA -0.298 53.708 54.000 0.009 0.000 0.962 59 D CB 0.865 41.670 40.800 0.008 0.000 1.127 59 D HN 0.525 nan 8.370 nan 0.000 0.471 60 I N -0.015 120.521 120.570 -0.057 0.000 2.962 60 I HA 0.076 4.245 4.170 -0.001 0.000 0.246 60 I C 1.431 177.441 176.117 -0.177 0.000 1.091 60 I CA -0.013 61.208 61.300 -0.132 0.000 1.469 60 I CB 0.102 37.976 38.000 -0.211 0.000 1.324 60 I HN 0.055 nan 8.210 nan 0.000 0.461 64 K N -1.584 118.821 120.400 0.008 0.000 9.127 64 K HA -0.267 4.053 4.320 -0.001 0.000 0.501 64 K C 0.108 176.711 176.600 0.005 0.000 0.371 64 K CA 2.107 58.398 56.287 0.007 0.000 1.951 64 K CB -1.205 31.300 32.500 0.008 0.000 0.721 64 K HN 0.419 nan 8.250 nan 0.000 1.023 65 L N -0.162 121.062 121.223 0.002 0.000 2.562 65 L HA 0.490 4.829 4.340 -0.001 0.000 0.266 65 L C -0.169 176.696 176.870 -0.009 0.000 0.949 65 L CA 0.028 54.867 54.840 -0.002 0.000 0.879 65 L CB 1.820 43.876 42.059 -0.004 0.000 1.278 65 L HN 0.266 nan 8.230 nan 0.000 0.404 66 G N 2.106 110.898 108.800 -0.014 0.000 2.594 66 G HA2 0.361 4.320 3.960 -0.001 0.000 0.243 66 G HA3 0.361 4.320 3.960 -0.001 0.000 0.243 66 G C 0.849 175.729 174.900 -0.033 0.000 1.229 66 G CA -0.003 45.078 45.100 -0.031 0.000 0.843 66 G HN 1.051 nan 8.290 nan 0.000 0.578 67 G N -0.192 108.581 108.800 -0.045 0.000 2.432 67 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.219 67 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.219 67 G C 1.609 176.486 174.900 -0.038 0.000 1.135 67 G CA 0.726 45.803 45.100 -0.038 0.000 0.767 67 G HN 0.452 nan 8.290 nan 0.000 0.550 68 L N -0.154 121.052 121.223 -0.028 0.000 2.095 68 L HA 0.154 4.493 4.340 -0.001 0.000 0.204 68 L C 1.513 178.372 176.870 -0.019 0.000 1.080 68 L CA 0.205 55.038 54.840 -0.010 0.000 0.759 68 L CB -0.457 41.622 42.059 0.033 0.000 0.914 68 L HN 0.151 nan 8.230 nan 0.000 0.439 72 D N 1.209 121.557 120.400 -0.086 0.000 2.123 72 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 72 D C 2.049 178.303 176.300 -0.077 0.000 0.992 72 D CA 1.773 55.731 54.000 -0.070 0.000 0.833 72 D CB 0.242 41.016 40.800 -0.044 0.000 0.954 72 D HN 0.139 nan 8.370 nan 0.000 0.455 73 R N -0.346 120.108 120.500 -0.078 0.000 2.096 73 R HA -0.026 4.314 4.340 -0.001 0.000 0.235 73 R C 2.511 178.751 176.300 -0.100 0.000 1.127 73 R CA 1.008 57.065 56.100 -0.071 0.000 0.968 73 R CB -0.192 30.073 30.300 -0.058 0.000 0.861 73 R HN 0.357 nan 8.270 nan 0.000 0.440 74 I N 0.792 121.258 120.570 -0.172 0.000 2.193 74 I HA -0.230 3.939 4.170 -0.001 0.000 0.240 74 I C 2.013 178.014 176.117 -0.193 0.000 1.084 74 I CA 1.070 62.206 61.300 -0.273 0.000 1.365 74 I CB -0.236 37.409 38.000 -0.592 0.000 1.064 74 I HN -0.001 nan 8.210 nan 0.000 0.410 75 K N 1.275 121.574 120.400 -0.169 0.000 2.209 75 K HA -0.044 4.275 4.320 -0.001 0.000 0.204 75 K C 1.316 177.873 176.600 -0.071 0.000 1.048 75 K CA 0.973 57.193 56.287 -0.112 0.000 0.940 75 K CB -0.402 32.038 32.500 -0.100 0.000 0.729 75 K HN 0.271 nan 8.250 nan 0.000 0.451 76 A N 0.756 123.536 122.820 -0.067 0.000 3.105 76 A HA 0.390 4.709 4.320 -0.001 0.000 0.272 76 A C 1.015 178.579 177.584 -0.033 0.000 1.466 76 A CA 0.358 52.369 52.037 -0.044 0.000 1.101 76 A CB -0.450 18.526 19.000 -0.040 0.000 1.065 76 A HN 0.284 nan 8.150 nan 0.000 0.643 77 G N -2.539 106.244 108.800 -0.028 0.000 4.250 77 G HA2 0.444 4.403 3.960 -0.001 0.000 0.242 77 G HA3 0.444 4.403 3.960 -0.001 0.000 0.242 77 G C 0.903 175.805 174.900 0.004 0.000 1.075 77 G CA 0.849 45.945 45.100 -0.007 0.000 0.846 77 G HN 1.603 nan 8.290 nan 0.000 0.445 78 G N 0.382 109.177 108.800 -0.007 0.000 2.490 78 G HA2 0.133 4.092 3.960 -0.001 0.000 0.214 78 G HA3 0.133 4.092 3.960 -0.001 0.000 0.214 78 G C 1.044 175.945 174.900 0.002 0.000 1.151 78 G CA 0.694 45.793 45.100 -0.003 0.000 0.684 78 G HN 1.754 nan 8.290 nan 0.000 0.518 79 A N 0.598 123.437 122.820 0.033 0.000 2.586 79 A HA 0.474 4.793 4.320 -0.001 0.000 0.231 79 A C 0.613 178.199 177.584 0.003 0.000 1.055 79 A CA 1.555 53.632 52.037 0.067 0.000 0.756 79 A CB 0.003 19.146 19.000 0.240 0.000 0.988 79 A HN 0.715 nan 8.150 nan 0.000 0.509 80 K N 2.674 123.068 120.400 -0.010 0.000 3.029 80 K HA 0.263 4.582 4.320 -0.001 0.000 0.169 80 K C -2.699 173.819 176.600 -0.138 0.000 1.090 80 K CA -1.091 55.158 56.287 -0.064 0.000 0.883 80 K CB 1.103 33.562 32.500 -0.070 0.000 1.080 80 K HN 0.683 nan 8.250 nan 0.000 0.613 81 P HA 0.068 nan 4.420 nan 0.000 0.274 81 P C -0.668 176.468 177.300 -0.273 0.000 1.256 81 P CA -0.304 62.705 63.100 -0.152 0.000 0.795 81 P CB 0.622 32.368 31.700 0.076 0.000 1.038 82 Y N -0.632 119.481 120.300 -0.312 0.000 2.309 82 Y HA 0.275 4.825 4.550 -0.001 0.000 0.327 82 Y C 0.655 176.391 175.900 -0.273 0.000 1.172 82 Y CA -0.072 57.649 58.100 -0.633 0.000 1.280 82 Y CB 0.844 38.491 38.460 -1.354 0.000 1.234 82 Y HN -0.024 nan 8.280 nan 0.000 0.512 83 V N 5.590 125.630 119.914 0.209 0.000 2.531 83 V HA 0.413 4.532 4.120 -0.001 0.000 0.301 83 V C -0.323 175.827 176.094 0.095 0.000 1.034 83 V CA -0.987 61.380 62.300 0.111 0.000 0.865 83 V CB 1.669 33.528 31.823 0.060 0.000 0.995 83 V HN 0.545 nan 8.190 nan 0.000 0.424 84 I N 4.639 125.241 120.570 0.054 0.000 2.378 84 I HA 0.495 4.664 4.170 -0.001 0.000 0.291 84 I C -0.595 175.504 176.117 -0.031 0.000 0.992 84 I CA -0.845 60.479 61.300 0.041 0.000 1.154 84 I CB 2.086 40.152 38.000 0.109 0.000 1.315 84 I HN 0.273 nan 8.210 nan 0.000 0.448 85 V N 7.337 127.181 119.914 -0.117 0.000 2.398 85 V HA 0.366 4.486 4.120 -0.001 0.000 0.286 85 V C 0.263 176.388 176.094 0.053 0.000 1.026 85 V CA -0.539 61.718 62.300 -0.072 0.000 0.868 85 V CB 1.876 33.573 31.823 -0.209 0.000 0.982 85 V HN 0.475 nan 8.190 nan 0.000 0.443 86 I N 5.473 126.085 120.570 0.071 0.000 2.294 86 I HA 0.236 4.406 4.170 -0.001 0.000 0.295 86 I C 0.736 176.920 176.117 0.111 0.000 1.098 86 I CA 0.391 61.748 61.300 0.094 0.000 1.277 86 I CB 0.473 38.519 38.000 0.077 0.000 1.434 86 I HN 0.747 nan 8.210 nan 0.000 0.498 94 Y N 0.087 120.434 120.300 0.079 0.000 2.114 94 Y HA -0.067 4.482 4.550 -0.001 0.000 0.284 94 Y C 2.405 178.393 175.900 0.146 0.000 1.143 94 Y CA 1.710 59.870 58.100 0.100 0.000 1.135 94 Y CB -0.267 38.260 38.460 0.112 0.000 0.980 94 Y HN 0.424 nan 8.280 nan 0.000 0.499 95 F N 1.065 121.114 119.950 0.166 0.000 2.065 95 F HA -0.283 4.243 4.527 -0.001 0.000 0.298 95 F C 2.015 177.855 175.800 0.067 0.000 1.112 95 F CA 1.327 59.353 58.000 0.043 0.000 1.212 95 F CB -0.965 37.962 39.000 -0.122 0.000 0.975 95 F HN -0.049 nan 8.300 nan 0.000 0.476 96 I N 0.220 120.552 120.570 -0.397 0.000 2.118 96 I HA -0.345 3.824 4.170 -0.001 0.000 0.241 96 I C 2.451 178.401 176.117 -0.278 0.000 1.070 96 I CA 1.969 62.957 61.300 -0.520 0.000 1.327 96 I CB -0.654 37.215 38.000 -0.217 0.000 1.034 96 I HN 0.125 nan 8.210 nan 0.000 0.405 97 K N 1.381 121.725 120.400 -0.094 0.000 2.147 97 K HA -0.093 4.226 4.320 -0.001 0.000 0.205 97 K C 2.014 178.609 176.600 -0.009 0.000 1.049 97 K CA 1.479 57.749 56.287 -0.029 0.000 0.936 97 K CB -0.367 32.160 32.500 0.045 0.000 0.722 97 K HN 0.319 nan 8.250 nan 0.000 0.446 98 A N 0.453 123.305 122.820 0.054 0.000 2.019 98 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 98 A C 1.854 179.482 177.584 0.073 0.000 1.164 98 A CA 1.261 53.382 52.037 0.140 0.000 0.644 98 A CB -0.482 18.782 19.000 0.441 0.000 0.805 98 A HN 0.244 nan 8.150 nan 0.000 0.449 99 I N -0.145 120.389 120.570 -0.060 0.000 2.277 99 I HA -0.132 4.037 4.170 -0.001 0.000 0.243 99 I C 2.258 178.322 176.117 -0.087 0.000 1.094 99 I CA 1.138 62.381 61.300 -0.095 0.000 1.393 99 I CB -1.675 36.156 38.000 -0.282 0.000 1.078 99 I HN 0.439 nan 8.210 nan 0.000 0.417 100 E N 0.992 121.133 120.200 -0.098 0.000 2.070 100 E HA -0.224 4.125 4.350 -0.001 0.000 0.197 100 E C 2.366 178.928 176.600 -0.063 0.000 1.004 100 E CA 1.187 57.543 56.400 -0.073 0.000 0.805 100 E CB -0.229 29.433 29.700 -0.063 0.000 0.744 100 E HN 0.403 nan 8.360 nan 0.000 0.451 101 L N -0.635 120.552 121.223 -0.059 0.000 2.127 101 L HA -0.119 4.221 4.340 -0.001 0.000 0.211 101 L C 1.527 178.339 176.870 -0.096 0.000 1.089 101 L CA 1.042 55.842 54.840 -0.067 0.000 0.757 101 L CB -0.338 41.687 42.059 -0.056 0.000 0.899 101 L HN 0.435 nan 8.230 nan 0.000 0.434 102 G N -0.559 108.173 108.800 -0.113 0.000 2.145 102 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.176 102 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.176 102 G C 0.029 174.728 174.900 -0.335 0.000 1.013 102 G CA -0.212 44.772 45.100 -0.192 0.000 0.689 102 G HN 0.026 nan 8.290 nan 0.000 0.506 103 V N 1.433 121.216 119.914 -0.219 0.000 2.763 103 V HA 0.143 4.262 4.120 -0.001 0.000 0.306 103 V C 1.762 177.678 176.094 -0.296 0.000 1.059 103 V CA 0.332 62.471 62.300 -0.269 0.000 1.138 103 V CB 0.857 32.480 31.823 -0.334 0.000 0.940 103 V HN 0.466 nan 8.190 nan 0.000 0.489 104 H N 3.413 122.455 119.070 -0.046 0.000 2.418 104 H HA 0.291 4.846 4.556 -0.001 0.000 0.300 104 H C 0.227 175.589 175.328 0.057 0.000 1.041 104 H CA 0.495 56.587 56.048 0.073 0.000 1.364 104 H CB 0.748 30.628 29.762 0.196 0.000 1.439 104 H HN 0.241 nan 8.280 nan 0.000 0.540 105 L N 0.130 121.390 121.223 0.061 0.000 2.393 105 L HA 0.349 4.688 4.340 -0.001 0.000 0.260 105 L C -1.584 175.152 176.870 -0.224 0.000 1.002 105 L CA -0.697 54.165 54.840 0.037 0.000 0.818 105 L CB 2.286 44.423 42.059 0.131 0.000 1.369 105 L HN -0.065 nan 8.230 nan 0.000 0.412 106 F N 3.735 123.757 119.950 0.120 0.000 2.460 106 F HA 0.465 4.992 4.527 -0.000 0.000 0.341 106 F C -0.293 175.551 175.800 0.072 0.000 1.130 106 F CA -0.538 57.522 58.000 0.100 0.000 0.962 106 F CB 1.788 40.844 39.000 0.094 0.000 1.171 106 F HN 0.139 nan 8.300 nan 0.000 0.436 107 L N 7.186 128.530 121.223 0.202 0.000 2.298 107 L HA 0.575 4.914 4.340 -0.001 0.000 0.284 107 L C -2.258 174.695 176.870 0.138 0.000 1.013 107 L CA -2.315 52.611 54.840 0.143 0.000 0.824 107 L CB 1.325 43.447 42.059 0.106 0.000 1.221 107 L HN 0.249 nan 8.230 nan 0.000 0.418 108 P HA 0.157 nan 4.420 nan 0.000 0.275 108 P C -1.161 176.182 177.300 0.072 0.000 1.227 108 P CA -0.457 62.694 63.100 0.084 0.000 0.781 108 P CB 0.904 32.638 31.700 0.057 0.000 0.906 109 K N 3.402 123.838 120.400 0.060 0.000 2.144 109 K HA 0.396 4.715 4.320 -0.001 0.000 0.270 109 K C -2.022 174.589 176.600 0.019 0.000 1.005 109 K CA -1.524 54.789 56.287 0.043 0.000 0.932 109 K CB -0.362 32.159 32.500 0.035 0.000 1.021 109 K HN 0.381 nan 8.250 nan 0.000 0.462 110 P HA 0.093 nan 4.420 nan 0.000 0.267 110 P C -0.651 176.667 177.300 0.030 0.000 1.209 110 P CA -0.375 62.711 63.100 -0.024 0.000 0.763 110 P CB 0.152 31.811 31.700 -0.068 0.000 0.816 111 I N 2.108 122.726 120.570 0.080 0.000 2.826 111 I HA -0.103 4.066 4.170 -0.001 0.000 0.295 111 I C 0.956 177.212 176.117 0.231 0.000 1.213 111 I CA 0.919 62.334 61.300 0.192 0.000 1.436 111 I CB -0.365 37.852 38.000 0.361 0.000 1.348 111 I HN 0.334 nan 8.210 nan 0.000 0.570 112 E N 9.060 129.364 120.200 0.174 0.000 2.046 112 E HA 0.171 4.520 4.350 -0.001 0.000 0.279 112 E C -1.426 175.268 176.600 0.157 0.000 0.989 112 E CA -1.495 54.998 56.400 0.156 0.000 0.798 112 E CB 0.796 30.549 29.700 0.087 0.000 1.086 112 E HN 0.452 nan 8.360 nan 0.000 0.399 113 P HA -0.273 nan 4.420 nan 0.000 0.217 113 P C 1.328 178.638 177.300 0.015 0.000 1.162 113 P CA 1.563 64.724 63.100 0.100 0.000 0.901 113 P CB 0.204 31.998 31.700 0.156 0.000 0.793 114 G N -0.039 108.777 108.800 0.028 0.000 2.446 114 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.217 114 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.217 114 G C 2.075 176.961 174.900 -0.023 0.000 1.168 114 G CA 2.110 47.206 45.100 -0.007 0.000 0.771 114 G HN 0.458 nan 8.290 nan 0.000 0.551 115 R N -0.240 120.258 120.500 -0.004 0.000 2.091 115 R HA 0.199 4.538 4.340 -0.001 0.000 0.238 115 R C 1.784 178.059 176.300 -0.042 0.000 1.136 115 R CA 1.377 57.467 56.100 -0.017 0.000 0.959 115 R CB -1.237 29.068 30.300 0.008 0.000 0.856 115 R HN 0.481 nan 8.270 nan 0.000 0.437 119 T N 2.134 116.559 114.554 -0.216 0.000 2.777 119 T HA -0.030 4.319 4.350 -0.001 0.000 0.266 119 T C 1.827 176.170 174.700 -0.595 0.000 1.040 119 T CA 1.276 63.120 62.100 -0.427 0.000 1.141 119 T CB -0.115 68.527 68.868 -0.376 0.000 0.868 119 T HN 0.110 nan 8.240 nan 0.000 0.444 120 L N 0.798 121.827 121.223 -0.322 0.000 2.046 120 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 120 L C 2.896 179.673 176.870 -0.153 0.000 1.077 120 L CA 1.080 55.766 54.840 -0.257 0.000 0.747 120 L CB -0.515 41.290 42.059 -0.424 0.000 0.896 120 L HN 0.149 nan 8.230 nan 0.000 0.432 121 E N 0.211 120.385 120.200 -0.043 0.000 2.118 121 E HA -0.234 4.115 4.350 -0.001 0.000 0.195 121 E C 1.773 178.302 176.600 -0.119 0.000 0.992 121 E CA 1.270 57.659 56.400 -0.018 0.000 0.804 121 E CB -0.235 29.465 29.700 -0.001 0.000 0.741 121 E HN 0.489 nan 8.360 nan 0.000 0.458 122 D N -0.329 119.989 120.400 -0.136 0.000 2.144 122 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 122 D C 1.778 178.003 176.300 -0.125 0.000 0.978 122 D CA 0.584 54.520 54.000 -0.106 0.000 0.833 122 D CB -0.260 40.360 40.800 -0.299 0.000 0.961 122 D HN 0.140 nan 8.370 nan 0.000 0.470 123 F N 1.728 121.556 119.950 -0.203 0.000 2.186 123 F HA -0.076 4.451 4.527 -0.001 0.000 0.299 123 F C 2.367 178.074 175.800 -0.155 0.000 1.090 123 F CA 0.742 58.547 58.000 -0.324 0.000 1.307 123 F CB -0.571 38.208 39.000 -0.368 0.000 1.019 123 F HN 0.035 nan 8.300 nan 0.000 0.489 124 R N -0.692 119.852 120.500 0.072 0.000 2.062 124 R HA -0.124 4.215 4.340 -0.001 0.000 0.229 124 R C 1.903 178.231 176.300 0.046 0.000 1.128 124 R CA 1.606 57.740 56.100 0.057 0.000 0.960 124 R CB -1.306 29.031 30.300 0.062 0.000 0.855 124 R HN 0.230 nan 8.270 nan 0.000 0.432 125 H N 1.210 120.321 119.070 0.069 0.000 2.390 125 H HA -0.076 4.479 4.556 -0.001 0.000 0.298 125 H C 2.198 177.556 175.328 0.050 0.000 1.106 125 H CA 1.764 57.839 56.048 0.044 0.000 1.297 125 H CB -0.170 29.600 29.762 0.014 0.000 1.375 125 H HN 0.275 nan 8.280 nan 0.000 0.509 126 I N 0.431 121.106 120.570 0.175 0.000 2.353 126 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 126 I C 2.648 178.861 176.117 0.159 0.000 1.119 126 I CA 0.915 62.301 61.300 0.144 0.000 1.417 126 I CB -0.147 37.919 38.000 0.110 0.000 1.078 126 I HN 0.113 nan 8.210 nan 0.000 0.421 127 K N 1.617 122.114 120.400 0.161 0.000 2.025 127 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 127 K C 2.201 178.867 176.600 0.109 0.000 1.049 127 K CA 1.251 57.627 56.287 0.148 0.000 0.933 127 K CB -0.047 32.537 32.500 0.139 0.000 0.714 127 K HN 0.223 nan 8.250 nan 0.000 0.438 128 L N 0.706 121.992 121.223 0.104 0.000 2.012 128 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 128 L C 2.625 179.543 176.870 0.080 0.000 1.073 128 L CA 1.368 56.260 54.840 0.087 0.000 0.748 128 L CB -0.807 41.309 42.059 0.094 0.000 0.891 128 L HN 0.283 nan 8.230 nan 0.000 0.431 129 A N 0.159 123.033 122.820 0.090 0.000 2.093 129 A HA -0.223 4.096 4.320 -0.001 0.000 0.222 129 A C 2.086 179.709 177.584 0.065 0.000 1.162 129 A CA 2.030 54.111 52.037 0.074 0.000 0.655 129 A CB -0.307 18.740 19.000 0.079 0.000 0.805 129 A HN 0.563 nan 8.150 nan 0.000 0.461 130 K N -1.596 118.846 120.400 0.070 0.000 2.491 130 K HA 0.178 4.497 4.320 -0.001 0.000 0.211 130 K C -0.311 176.319 176.600 0.050 0.000 1.210 130 K CA -0.153 56.169 56.287 0.058 0.000 1.003 130 K CB 0.647 33.186 32.500 0.064 0.000 1.009 130 K HN 0.235 nan 8.250 nan 0.000 0.577 131 E N 0.000 120.234 120.200 0.056 0.000 2.725 131 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 131 E CA 0.000 56.429 56.400 0.049 0.000 0.976 131 E CB 0.000 29.723 29.700 0.039 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440