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 3nrf_1_A DATA FIRST_RESID 25 DATA SEQUENCE DAVXVFARQG DKGSVSVGDK HFRTQAFKVR LVNAAKSEIS LKNScLVAQS DATA SEQUENCE AAGQSFRLDT VDEELTADTL KPGASVEGDA IFASEDDAVY GASLVRLSDR DATA SEQUENCE cK 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 25 D HA 0.000 nan 4.640 nan 0.000 0.175 25 D C 0.000 176.297 176.300 -0.004 0.000 2.045 25 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 25 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 26 A N -0.299 122.517 122.820 -0.006 0.000 2.606 26 A HA 0.753 5.074 4.320 0.001 0.000 0.293 26 A C -0.186 177.394 177.584 -0.008 0.000 1.082 26 A CA 0.066 52.097 52.037 -0.011 0.000 0.685 26 A CB 1.475 20.462 19.000 -0.022 0.000 1.284 26 A HN 0.988 nan 8.150 nan 0.000 0.408 30 F N 2.963 122.920 119.950 0.012 0.000 2.443 30 F HA 0.918 5.445 4.527 0.000 0.000 0.335 30 F C 0.546 176.369 175.800 0.039 0.000 1.104 30 F CA -0.280 57.733 58.000 0.022 0.000 1.013 30 F CB 2.163 41.179 39.000 0.027 0.000 1.136 30 F HN 0.694 nan 8.300 nan 0.000 0.470 31 A N 3.567 126.510 122.820 0.204 0.000 2.539 31 A HA 0.845 5.166 4.320 0.001 0.000 0.296 31 A C -1.320 176.416 177.584 0.253 0.000 1.073 31 A CA -0.882 51.279 52.037 0.207 0.000 0.700 31 A CB 2.015 21.067 19.000 0.086 0.000 1.296 31 A HN 0.773 nan 8.150 nan 0.000 0.405 32 R N 1.498 122.176 120.500 0.297 0.000 2.513 32 R HA 0.366 4.706 4.340 0.001 0.000 0.301 32 R C -0.792 175.637 176.300 0.215 0.000 0.968 32 R CA -0.407 55.822 56.100 0.216 0.000 0.872 32 R CB 1.446 31.823 30.300 0.129 0.000 1.177 32 R HN 0.921 nan 8.270 nan 0.000 0.444 33 Q N 1.908 121.760 119.800 0.087 0.000 2.337 33 Q HA 0.219 4.560 4.340 0.001 0.000 0.270 33 Q C -0.329 175.535 176.000 -0.227 0.000 1.002 33 Q CA 0.304 55.938 55.803 -0.283 0.000 0.888 33 Q CB 1.334 29.899 28.738 -0.289 0.000 1.222 33 Q HN 0.870 nan 8.270 nan 0.000 0.400 34 G N 2.623 111.223 108.800 -0.332 0.000 3.135 34 G HA2 0.192 4.152 3.960 0.001 0.000 0.159 34 G HA3 0.192 4.152 3.960 0.001 0.000 0.159 34 G C -0.829 173.941 174.900 -0.217 0.000 1.244 34 G CA -0.503 44.483 45.100 -0.191 0.000 0.965 34 G HN 0.611 nan 8.290 nan 0.000 0.599 35 D N 0.682 120.989 120.400 -0.155 0.000 2.362 35 D HA 0.317 4.958 4.640 0.001 0.000 0.242 35 D C -0.031 176.152 176.300 -0.195 0.000 1.132 35 D CA 0.528 54.435 54.000 -0.155 0.000 0.907 35 D CB 1.256 41.998 40.800 -0.097 0.000 1.195 35 D HN 0.115 nan 8.370 nan 0.000 0.429 36 K N 0.423 120.669 120.400 -0.256 0.000 2.182 36 K HA 0.686 5.007 4.320 0.001 0.000 0.262 36 K C 0.163 176.662 176.600 -0.168 0.000 0.957 36 K CA -0.768 55.301 56.287 -0.363 0.000 0.842 36 K CB 2.102 34.090 32.500 -0.854 0.000 1.099 36 K HN 0.482 nan 8.250 nan 0.000 0.438 37 G N 0.036 108.846 108.800 0.017 0.000 2.827 37 G HA2 0.606 4.567 3.960 0.001 0.000 0.296 37 G HA3 0.606 4.567 3.960 0.001 0.000 0.296 37 G C -1.398 173.572 174.900 0.117 0.000 1.362 37 G CA -0.637 44.496 45.100 0.055 0.000 0.809 37 G HN 0.570 nan 8.290 nan 0.000 0.522 38 S N -2.059 113.633 115.700 -0.014 0.000 2.565 38 S HA 0.750 5.220 4.470 0.001 0.000 0.269 38 S C -1.613 172.837 174.600 -0.250 0.000 1.153 38 S CA -0.686 57.438 58.200 -0.127 0.000 0.835 38 S CB 1.822 64.968 63.200 -0.090 0.000 1.122 38 S HN 1.194 nan 8.310 nan 0.000 0.462 39 V N 1.358 120.999 119.914 -0.455 0.000 2.638 39 V HA 0.847 4.967 4.120 0.001 0.000 0.306 39 V C -0.462 175.465 176.094 -0.278 0.000 1.052 39 V CA -0.474 61.554 62.300 -0.453 0.000 0.885 39 V CB 1.654 32.987 31.823 -0.816 0.000 0.999 39 V HN 1.036 nan 8.190 nan 0.000 0.424 40 S N 3.529 119.156 115.700 -0.121 0.000 2.594 40 S HA 0.806 5.277 4.470 0.001 0.000 0.296 40 S C -1.227 173.374 174.600 0.001 0.000 1.124 40 S CA -0.414 57.777 58.200 -0.014 0.000 1.011 40 S CB 1.637 64.834 63.200 -0.006 0.000 1.016 40 S HN 0.555 nan 8.310 nan 0.000 0.485 41 V N 5.079 125.012 119.914 0.031 0.000 2.398 41 V HA 0.699 4.819 4.120 0.001 0.000 0.282 41 V C 1.170 177.284 176.094 0.032 0.000 1.014 41 V CA 0.109 62.426 62.300 0.028 0.000 0.838 41 V CB 0.224 32.067 31.823 0.033 0.000 1.018 41 V HN 1.364 nan 8.190 nan 0.000 0.432 42 G N 4.589 113.406 108.800 0.028 0.000 2.596 42 G HA2 -0.290 3.671 3.960 0.001 0.000 0.304 42 G HA3 -0.290 3.671 3.960 0.001 0.000 0.304 42 G C 0.423 175.351 174.900 0.045 0.000 1.189 42 G CA 0.804 45.921 45.100 0.028 0.000 0.986 42 G HN 0.600 nan 8.290 nan 0.000 0.548 43 D N 1.826 122.245 120.400 0.031 0.000 2.339 43 D HA 0.150 4.791 4.640 0.001 0.000 0.217 43 D C 0.941 177.217 176.300 -0.039 0.000 1.050 43 D CA 0.510 54.529 54.000 0.031 0.000 0.856 43 D CB 0.233 41.040 40.800 0.012 0.000 0.922 43 D HN 0.409 nan 8.370 nan 0.000 0.518 44 K N 1.453 121.835 120.400 -0.031 0.000 2.172 44 K HA 0.288 4.608 4.320 0.001 0.000 0.276 44 K C 0.249 176.841 176.600 -0.013 0.000 1.013 44 K CA -0.358 55.878 56.287 -0.086 0.000 0.913 44 K CB 1.317 33.816 32.500 -0.002 0.000 1.055 44 K HN 0.244 nan 8.250 nan 0.000 0.461 45 H N 0.270 119.388 119.070 0.080 0.000 2.967 45 H HA 0.493 5.050 4.556 0.001 0.000 0.318 45 H C -1.242 174.187 175.328 0.169 0.000 1.375 45 H CA -1.070 55.004 56.048 0.043 0.000 1.132 45 H CB 1.159 30.906 29.762 -0.024 0.000 1.848 45 H HN 0.530 nan 8.280 nan 0.000 0.524 46 F N -0.896 119.186 119.950 0.220 0.000 2.686 46 F HA 0.780 5.308 4.527 0.001 0.000 0.311 46 F C -1.581 174.264 175.800 0.076 0.000 1.128 46 F CA -1.201 56.886 58.000 0.146 0.000 0.946 46 F CB 1.315 40.370 39.000 0.090 0.000 1.336 46 F HN 0.430 nan 8.300 nan 0.000 0.457 47 R N 0.458 121.085 120.500 0.212 0.000 2.668 47 R HA 0.781 5.121 4.340 0.001 0.000 0.279 47 R C -0.830 175.632 176.300 0.270 0.000 0.976 47 R CA -0.523 55.622 56.100 0.075 0.000 0.978 47 R CB 1.900 32.070 30.300 -0.217 0.000 1.133 47 R HN 0.938 nan 8.270 nan 0.000 0.484 48 T N -1.114 113.608 114.554 0.281 0.000 2.876 48 T HA 0.583 4.934 4.350 0.001 0.000 0.289 48 T C -0.921 173.936 174.700 0.263 0.000 1.014 48 T CA -0.946 61.324 62.100 0.284 0.000 0.986 48 T CB 1.969 70.974 68.868 0.229 0.000 1.021 48 T HN 0.276 nan 8.240 nan 0.000 0.458 49 Q N 1.397 121.329 119.800 0.220 0.000 2.292 49 Q HA 0.694 5.034 4.340 0.001 0.000 0.270 49 Q C -1.129 174.959 176.000 0.147 0.000 1.024 49 Q CA -0.475 55.384 55.803 0.093 0.000 0.768 49 Q CB 1.666 30.452 28.738 0.081 0.000 1.250 49 Q HN 1.133 nan 8.270 nan 0.000 0.447 50 A N 3.697 126.502 122.820 -0.024 0.000 2.303 50 A HA 0.854 5.175 4.320 0.001 0.000 0.317 50 A C -1.242 176.265 177.584 -0.129 0.000 1.149 50 A CA -0.262 51.805 52.037 0.050 0.000 0.822 50 A CB 0.444 19.448 19.000 0.007 0.000 1.131 50 A HN 0.644 nan 8.150 nan 0.000 0.493 51 F N 0.020 120.077 119.950 0.179 0.000 2.588 51 F HA 0.548 5.076 4.527 0.001 0.000 0.314 51 F C 0.152 176.026 175.800 0.122 0.000 1.069 51 F CA -0.766 57.326 58.000 0.155 0.000 0.931 51 F CB 2.338 41.467 39.000 0.215 0.000 1.260 51 F HN 0.496 nan 8.300 nan 0.000 0.465 52 K N 1.528 122.096 120.400 0.279 0.000 2.227 52 K HA 0.722 5.042 4.320 0.001 0.000 0.280 52 K C -1.616 175.118 176.600 0.223 0.000 1.041 52 K CA -0.227 56.175 56.287 0.191 0.000 0.905 52 K CB 1.041 33.615 32.500 0.123 0.000 1.068 52 K HN 0.457 nan 8.250 nan 0.000 0.470 53 V N 4.970 124.994 119.914 0.184 0.000 2.588 53 V HA 0.518 4.638 4.120 0.001 0.000 0.304 53 V C -0.595 175.586 176.094 0.146 0.000 1.042 53 V CA -0.917 61.487 62.300 0.173 0.000 0.877 53 V CB 1.740 33.662 31.823 0.164 0.000 0.996 53 V HN 0.752 nan 8.190 nan 0.000 0.425 54 R N 4.255 124.862 120.500 0.179 0.000 2.494 54 R HA 0.729 5.070 4.340 0.001 0.000 0.305 54 R C -1.654 174.779 176.300 0.220 0.000 0.959 54 R CA -0.655 55.547 56.100 0.169 0.000 0.864 54 R CB 1.384 31.768 30.300 0.140 0.000 1.159 54 R HN 0.707 nan 8.270 nan 0.000 0.446 55 L N 4.564 125.879 121.223 0.154 0.000 2.307 55 L HA 0.576 4.917 4.340 0.001 0.000 0.284 55 L C -0.748 176.210 176.870 0.147 0.000 1.023 55 L CA -1.120 53.803 54.840 0.138 0.000 0.810 55 L CB 1.934 44.041 42.059 0.081 0.000 1.231 55 L HN 0.315 nan 8.230 nan 0.000 0.423 56 V N 1.953 121.974 119.914 0.179 0.000 2.531 56 V HA 0.304 4.425 4.120 0.001 0.000 0.301 56 V C -0.420 175.739 176.094 0.109 0.000 1.034 56 V CA -0.700 61.694 62.300 0.157 0.000 0.865 56 V CB 1.988 33.959 31.823 0.247 0.000 0.995 56 V HN 0.693 nan 8.190 nan 0.000 0.424 57 N N 3.511 122.254 118.700 0.072 0.000 2.500 57 N HA 0.415 5.156 4.740 0.001 0.000 0.236 57 N C 0.477 176.018 175.510 0.050 0.000 1.022 57 N CA -0.047 53.033 53.050 0.051 0.000 0.935 57 N CB 1.776 40.285 38.487 0.036 0.000 1.147 57 N HN 0.801 nan 8.380 nan 0.000 0.512 58 A N 2.447 125.300 122.820 0.055 0.000 2.307 58 A HA 0.495 4.815 4.320 0.001 0.000 0.218 58 A C 0.899 178.502 177.584 0.032 0.000 1.228 58 A CA -0.056 52.010 52.037 0.049 0.000 0.857 58 A CB -0.232 18.806 19.000 0.063 0.000 0.897 58 A HN 0.675 nan 8.150 nan 0.000 0.495 59 A N -0.790 122.046 122.820 0.026 0.000 2.257 59 A HA 0.593 4.913 4.320 0.001 0.000 0.289 59 A C 1.361 178.955 177.584 0.016 0.000 1.095 59 A CA 0.282 52.330 52.037 0.018 0.000 0.836 59 A CB 0.293 19.301 19.000 0.014 0.000 1.111 59 A HN 0.608 nan 8.150 nan 0.000 0.497 60 K N -0.124 120.283 120.400 0.013 0.000 2.418 60 K HA 0.337 4.658 4.320 0.001 0.000 0.195 60 K C 0.723 177.329 176.600 0.010 0.000 1.035 60 K CA 1.327 57.620 56.287 0.011 0.000 1.003 60 K CB -0.747 31.758 32.500 0.009 0.000 0.793 60 K HN 1.453 nan 8.250 nan 0.000 0.494 61 S N -0.892 114.814 115.700 0.010 0.000 2.627 61 S HA 0.467 4.937 4.470 0.001 0.000 0.283 61 S C -0.604 174.002 174.600 0.010 0.000 1.127 61 S CA -0.777 57.429 58.200 0.009 0.000 0.863 61 S CB 1.526 64.730 63.200 0.007 0.000 1.121 61 S HN 0.385 nan 8.310 nan 0.000 0.479 62 E N 0.351 120.557 120.200 0.009 0.000 2.502 62 E HA 0.179 4.530 4.350 0.001 0.000 0.261 62 E C -0.969 175.637 176.600 0.009 0.000 0.974 62 E CA 0.239 56.645 56.400 0.010 0.000 0.936 62 E CB 0.261 29.966 29.700 0.008 0.000 0.926 62 E HN 0.537 nan 8.360 nan 0.000 0.459 63 I N 3.207 123.783 120.570 0.010 0.000 2.465 63 I HA 0.126 4.296 4.170 0.001 0.000 0.291 63 I C -0.061 176.061 176.117 0.009 0.000 1.014 63 I CA -0.688 60.618 61.300 0.009 0.000 1.093 63 I CB 1.951 39.957 38.000 0.009 0.000 1.267 63 I HN 0.375 nan 8.210 nan 0.000 0.431 64 S N 5.610 121.314 115.700 0.006 0.000 2.545 64 S HA 0.430 4.901 4.470 0.001 0.000 0.275 64 S C 0.590 175.193 174.600 0.006 0.000 1.299 64 S CA -0.394 57.809 58.200 0.006 0.000 1.048 64 S CB 0.604 63.807 63.200 0.004 0.000 0.938 64 S HN 0.574 nan 8.310 nan 0.000 0.496 65 L N 4.784 126.012 121.223 0.008 0.000 2.693 65 L HA 0.284 4.625 4.340 0.001 0.000 0.235 65 L C 2.237 179.112 176.870 0.008 0.000 1.127 65 L CA -0.099 54.746 54.840 0.009 0.000 0.914 65 L CB -0.193 41.874 42.059 0.013 0.000 1.193 65 L HN 0.706 nan 8.230 nan 0.000 0.502 66 K N 1.587 121.991 120.400 0.006 0.000 2.059 66 K HA -0.210 4.110 4.320 0.001 0.000 0.212 66 K C 0.815 177.418 176.600 0.004 0.000 1.050 66 K CA 2.116 58.406 56.287 0.005 0.000 0.927 66 K CB -0.001 32.501 32.500 0.003 0.000 0.714 66 K HN 0.366 nan 8.250 nan 0.000 0.447 67 N N 0.322 119.024 118.700 0.003 0.000 2.279 67 N HA 0.009 4.750 4.740 0.001 0.000 0.226 67 N C -0.987 174.524 175.510 0.002 0.000 1.126 67 N CA -0.332 52.719 53.050 0.001 0.000 0.846 67 N CB 1.011 39.498 38.487 -0.001 0.000 1.050 67 N HN 0.196 nan 8.380 nan 0.000 0.502 68 S N -0.248 115.455 115.700 0.004 0.000 2.704 68 S HA 0.776 5.246 4.470 0.001 0.000 0.305 68 S C -0.198 174.410 174.600 0.013 0.000 1.107 68 S CA -0.838 57.366 58.200 0.005 0.000 0.993 68 S CB 1.513 64.716 63.200 0.005 0.000 1.110 68 S HN 0.237 nan 8.310 nan 0.000 0.534 69 c N 0.245 118.856 118.600 0.018 0.000 2.985 69 c HA 0.691 5.262 4.570 0.001 0.000 0.314 69 c C -0.630 173.493 174.090 0.055 0.000 1.215 69 c CA -1.180 55.170 56.329 0.035 0.000 1.414 69 c CB -0.442 42.089 42.510 0.036 0.000 1.842 69 c HN 0.941 nan 8.230 nan 0.000 0.477 70 L N 2.777 124.057 121.223 0.094 0.000 2.349 70 L HA 0.680 5.020 4.340 0.001 0.000 0.275 70 L C 0.233 177.255 176.870 0.253 0.000 1.115 70 L CA 0.001 54.935 54.840 0.157 0.000 0.820 70 L CB 1.343 43.536 42.059 0.222 0.000 1.135 70 L HN 0.831 nan 8.230 nan 0.000 0.445 71 V N 0.894 120.879 119.914 0.118 0.000 2.841 71 V HA 0.907 5.028 4.120 0.001 0.000 0.310 71 V C -0.350 175.521 176.094 -0.371 0.000 1.090 71 V CA -0.665 61.647 62.300 0.021 0.000 0.930 71 V CB 1.693 33.505 31.823 -0.018 0.000 1.014 71 V HN 0.784 nan 8.190 nan 0.000 0.425 72 A N 4.031 126.436 122.820 -0.693 0.000 2.303 72 A HA 0.900 5.221 4.320 0.001 0.000 0.317 72 A C -0.315 177.188 177.584 -0.135 0.000 1.149 72 A CA -0.658 50.911 52.037 -0.779 0.000 0.822 72 A CB 1.311 19.593 19.000 -1.196 0.000 1.131 72 A HN 0.998 nan 8.150 nan 0.000 0.493 73 Q N 0.411 120.172 119.800 -0.066 0.000 2.340 73 Q HA 0.467 4.808 4.340 0.001 0.000 0.276 73 Q C -0.695 175.383 176.000 0.129 0.000 1.048 73 Q CA -0.689 55.138 55.803 0.041 0.000 0.832 73 Q CB 2.346 31.043 28.738 -0.068 0.000 1.373 73 Q HN 0.927 nan 8.270 nan 0.000 0.409 74 S N 0.050 115.875 115.700 0.209 0.000 2.632 74 S HA 0.514 4.985 4.470 0.001 0.000 0.271 74 S C 0.990 175.639 174.600 0.082 0.000 1.260 74 S CA -0.021 58.292 58.200 0.188 0.000 1.010 74 S CB 1.480 64.838 63.200 0.263 0.000 0.965 74 S HN 0.772 nan 8.310 nan 0.000 0.534 75 A N 1.654 124.514 122.820 0.068 0.000 2.024 75 A HA 0.131 4.452 4.320 0.001 0.000 0.220 75 A C 2.233 179.833 177.584 0.026 0.000 1.164 75 A CA 1.620 53.679 52.037 0.036 0.000 0.643 75 A CB -1.506 17.515 19.000 0.035 0.000 0.806 75 A HN 1.395 nan 8.150 nan 0.000 0.451 76 A N -1.933 120.910 122.820 0.038 0.000 2.168 76 A HA 0.357 4.678 4.320 0.001 0.000 0.215 76 A C 1.863 179.448 177.584 0.001 0.000 1.152 76 A CA 1.446 53.497 52.037 0.024 0.000 0.716 76 A CB -0.811 18.212 19.000 0.038 0.000 0.794 76 A HN 1.889 nan 8.150 nan 0.000 0.465 77 G N -1.735 107.059 108.800 -0.010 0.000 2.163 77 G HA2 -0.221 3.739 3.960 0.001 0.000 0.213 77 G HA3 -0.221 3.739 3.960 0.001 0.000 0.213 77 G C 0.085 174.927 174.900 -0.097 0.000 0.991 77 G CA 0.239 45.312 45.100 -0.045 0.000 0.653 77 G HN 0.742 nan 8.290 nan 0.000 0.518 78 Q N 1.026 120.752 119.800 -0.124 0.000 2.286 78 Q HA 0.615 4.955 4.340 0.001 0.000 0.257 78 Q C 0.027 175.701 176.000 -0.543 0.000 0.941 78 Q CA -0.077 55.541 55.803 -0.310 0.000 0.912 78 Q CB 0.602 29.160 28.738 -0.299 0.000 1.192 78 Q HN 0.290 nan 8.270 nan 0.000 0.410 79 S N 2.949 118.298 115.700 -0.585 0.000 2.617 79 S HA 0.612 5.083 4.470 0.001 0.000 0.283 79 S C -1.071 173.043 174.600 -0.809 0.000 1.189 79 S CA -0.497 57.393 58.200 -0.516 0.000 1.036 79 S CB 0.598 63.652 63.200 -0.243 0.000 1.014 79 S HN 0.439 nan 8.310 nan 0.000 0.522 80 F N 1.296 121.246 119.950 -0.000 0.000 2.540 80 F HA 0.467 4.994 4.527 0.001 0.000 0.317 80 F C 0.481 176.394 175.800 0.188 0.000 1.104 80 F CA -1.240 56.811 58.000 0.085 0.000 0.913 80 F CB 1.386 40.455 39.000 0.115 0.000 1.170 80 F HN 0.489 nan 8.300 nan 0.000 0.450 81 R N 1.985 122.693 120.500 0.347 0.000 2.543 81 R HA 0.468 4.808 4.340 0.001 0.000 0.277 81 R C -0.839 175.657 176.300 0.327 0.000 1.074 81 R CA -0.701 55.558 56.100 0.264 0.000 1.076 81 R CB 0.647 31.020 30.300 0.122 0.000 0.993 81 R HN 0.647 nan 8.270 nan 0.000 0.459 82 L N 2.553 123.889 121.223 0.190 0.000 2.360 82 L HA 0.078 4.419 4.340 0.001 0.000 0.276 82 L C 0.277 177.081 176.870 -0.111 0.000 1.121 82 L CA 0.658 55.413 54.840 -0.140 0.000 0.845 82 L CB 1.061 43.030 42.059 -0.149 0.000 1.143 82 L HN 0.932 nan 8.230 nan 0.000 0.452 83 D N 1.199 121.510 120.400 -0.149 0.000 2.338 83 D HA 0.082 4.723 4.640 0.001 0.000 0.224 83 D C 0.007 176.253 176.300 -0.090 0.000 0.967 83 D CA 1.091 55.027 54.000 -0.106 0.000 0.896 83 D CB 0.504 41.254 40.800 -0.084 0.000 1.028 83 D HN 0.676 nan 8.370 nan 0.000 0.493 84 T N -2.285 112.205 114.554 -0.107 0.000 2.883 84 T HA 0.639 4.989 4.350 0.001 0.000 0.301 84 T C -1.167 173.464 174.700 -0.116 0.000 1.158 84 T CA -0.875 61.179 62.100 -0.077 0.000 1.007 84 T CB 1.905 70.759 68.868 -0.023 0.000 1.186 84 T HN -0.064 nan 8.240 nan 0.000 0.499 85 V N 0.552 120.420 119.914 -0.075 0.000 3.048 85 V HA 0.448 4.568 4.120 0.001 0.000 0.303 85 V C -1.358 174.719 176.094 -0.028 0.000 1.214 85 V CA -0.857 61.402 62.300 -0.069 0.000 0.984 85 V CB 2.074 33.847 31.823 -0.082 0.000 1.054 85 V HN 1.197 nan 8.190 nan 0.000 0.430 86 D N 2.867 123.260 120.400 -0.012 0.000 2.414 86 D HA 0.043 4.684 4.640 0.001 0.000 0.242 86 D C 1.007 177.309 176.300 0.003 0.000 1.129 86 D CA 0.704 54.705 54.000 0.002 0.000 0.885 86 D CB 1.726 42.535 40.800 0.014 0.000 1.198 86 D HN 0.824 nan 8.370 nan 0.000 0.437 87 E N 2.278 122.481 120.200 0.004 0.000 2.160 87 E HA -0.214 4.136 4.350 0.001 0.000 0.195 87 E C 1.076 177.682 176.600 0.009 0.000 0.991 87 E CA 0.965 57.368 56.400 0.005 0.000 0.810 87 E CB 0.282 29.985 29.700 0.005 0.000 0.742 87 E HN 0.434 nan 8.360 nan 0.000 0.466 88 E N 0.257 120.465 120.200 0.013 0.000 2.160 88 E HA -0.173 4.178 4.350 0.001 0.000 0.195 88 E C 1.951 178.564 176.600 0.022 0.000 0.991 88 E CA 0.791 57.201 56.400 0.018 0.000 0.810 88 E CB -0.078 29.635 29.700 0.022 0.000 0.742 88 E HN 0.436 nan 8.360 nan 0.000 0.466 89 L N 0.863 122.099 121.223 0.022 0.000 2.591 89 L HA 0.019 4.359 4.340 0.001 0.000 0.228 89 L C 1.867 178.749 176.870 0.020 0.000 1.133 89 L CA 0.775 55.632 54.840 0.028 0.000 0.880 89 L CB -0.186 41.893 42.059 0.033 0.000 1.033 89 L HN 0.073 nan 8.230 nan 0.000 0.450 90 T N -3.243 111.319 114.554 0.013 0.000 3.122 90 T HA 0.329 4.679 4.350 0.001 0.000 0.250 90 T C 0.885 175.592 174.700 0.011 0.000 1.067 90 T CA -0.065 62.041 62.100 0.009 0.000 0.966 90 T CB -0.003 68.867 68.868 0.004 0.000 1.002 90 T HN 0.155 nan 8.240 nan 0.000 0.542 91 A N 1.602 124.431 122.820 0.014 0.000 2.565 91 A HA 0.170 4.490 4.320 0.001 0.000 0.237 91 A C 1.309 178.900 177.584 0.012 0.000 1.053 91 A CA 0.202 52.247 52.037 0.014 0.000 0.755 91 A CB -0.233 18.777 19.000 0.017 0.000 0.980 91 A HN 0.455 nan 8.150 nan 0.000 0.506 92 D N 0.558 120.964 120.400 0.010 0.000 2.224 92 D HA -0.007 4.634 4.640 0.001 0.000 0.205 92 D C 0.937 177.243 176.300 0.010 0.000 0.965 92 D CA 1.937 55.943 54.000 0.009 0.000 0.852 92 D CB 0.163 40.968 40.800 0.007 0.000 0.947 92 D HN 0.788 nan 8.370 nan 0.000 0.494 93 T N -2.849 111.712 114.554 0.011 0.000 2.816 93 T HA 0.531 4.882 4.350 0.001 0.000 0.299 93 T C -1.392 173.317 174.700 0.015 0.000 1.230 93 T CA -1.052 61.055 62.100 0.012 0.000 1.007 93 T CB 1.575 70.449 68.868 0.010 0.000 1.289 93 T HN -0.054 nan 8.240 nan 0.000 0.508 94 L N 1.543 122.776 121.223 0.016 0.000 2.406 94 L HA 0.575 4.915 4.340 0.001 0.000 0.272 94 L C -0.421 176.460 176.870 0.018 0.000 0.980 94 L CA -0.698 54.154 54.840 0.020 0.000 0.831 94 L CB 1.695 43.770 42.059 0.026 0.000 1.253 94 L HN 0.662 nan 8.230 nan 0.000 0.406 95 K N 5.085 125.495 120.400 0.017 0.000 2.336 95 K HA 0.249 4.570 4.320 0.001 0.000 0.262 95 K C -2.397 174.213 176.600 0.017 0.000 0.992 95 K CA -1.447 54.848 56.287 0.015 0.000 0.927 95 K CB -0.071 32.437 32.500 0.013 0.000 0.956 95 K HN 0.409 nan 8.250 nan 0.000 0.495 96 P HA -0.021 nan 4.420 nan 0.000 0.267 96 P C 0.644 177.954 177.300 0.017 0.000 1.205 96 P CA 0.505 63.615 63.100 0.016 0.000 0.765 96 P CB 0.414 32.122 31.700 0.013 0.000 0.828 97 G N 1.837 110.650 108.800 0.022 0.000 2.212 97 G HA2 -0.226 3.735 3.960 0.001 0.000 0.266 97 G HA3 -0.226 3.735 3.960 0.001 0.000 0.266 97 G C 0.413 175.326 174.900 0.021 0.000 0.978 97 G CA 0.242 45.355 45.100 0.021 0.000 0.632 97 G HN 0.899 nan 8.290 nan 0.000 0.537 98 A N -0.227 122.607 122.820 0.023 0.000 2.286 98 A HA 0.875 5.195 4.320 0.001 0.000 0.286 98 A C 0.600 178.204 177.584 0.033 0.000 1.097 98 A CA 0.861 52.912 52.037 0.023 0.000 0.821 98 A CB 0.955 19.967 19.000 0.021 0.000 1.076 98 A HN 1.933 nan 8.150 nan 0.000 0.490 99 S N -0.698 115.020 115.700 0.029 0.000 2.569 99 S HA 0.763 5.234 4.470 0.001 0.000 0.280 99 S C -0.628 173.993 174.600 0.034 0.000 1.111 99 S CA -0.121 58.102 58.200 0.039 0.000 0.887 99 S CB 1.138 64.357 63.200 0.031 0.000 1.095 99 S HN 1.969 nan 8.310 nan 0.000 0.476 100 V N -1.356 118.585 119.914 0.045 0.000 2.876 100 V HA 0.891 5.011 4.120 0.001 0.000 0.312 100 V C -0.790 175.335 176.094 0.051 0.000 1.085 100 V CA -0.640 61.684 62.300 0.040 0.000 0.945 100 V CB 1.403 33.248 31.823 0.037 0.000 1.017 100 V HN 1.178 nan 8.190 nan 0.000 0.428 101 E N 1.347 121.573 120.200 0.044 0.000 2.340 101 E HA 0.822 5.173 4.350 0.001 0.000 0.273 101 E C -0.423 176.206 176.600 0.048 0.000 0.891 101 E CA -0.118 56.313 56.400 0.053 0.000 0.757 101 E CB 2.371 32.097 29.700 0.043 0.000 1.231 101 E HN 1.460 nan 8.360 nan 0.000 0.439 102 G N 2.161 110.997 108.800 0.061 0.000 2.349 102 G HA2 0.183 4.143 3.960 0.001 0.000 0.294 102 G HA3 0.183 4.143 3.960 0.001 0.000 0.294 102 G C -1.591 173.352 174.900 0.072 0.000 1.380 102 G CA -0.786 44.346 45.100 0.053 0.000 0.811 102 G HN 0.475 nan 8.290 nan 0.000 0.519 103 D N 0.267 120.702 120.400 0.058 0.000 2.264 103 D HA 0.605 5.245 4.640 0.001 0.000 0.249 103 D C 0.117 176.449 176.300 0.053 0.000 1.070 103 D CA 0.416 54.461 54.000 0.075 0.000 0.912 103 D CB 1.900 42.733 40.800 0.054 0.000 1.193 103 D HN 0.733 nan 8.370 nan 0.000 0.427 104 A N 2.148 125.017 122.820 0.083 0.000 2.381 104 A HA 0.604 4.924 4.320 0.001 0.000 0.299 104 A C -0.706 176.816 177.584 -0.104 0.000 1.049 104 A CA -0.666 51.330 52.037 -0.068 0.000 0.715 104 A CB 0.834 19.820 19.000 -0.023 0.000 1.222 104 A HN 0.491 nan 8.150 nan 0.000 0.428 105 I N 2.480 122.881 120.570 -0.281 0.000 2.389 105 I HA 0.464 4.635 4.170 0.001 0.000 0.288 105 I C -1.087 174.841 176.117 -0.314 0.000 0.999 105 I CA -0.294 60.926 61.300 -0.134 0.000 1.129 105 I CB 1.335 39.331 38.000 -0.006 0.000 1.288 105 I HN 0.559 nan 8.210 nan 0.000 0.444 106 F N 4.241 124.307 119.950 0.194 0.000 2.483 106 F HA 0.831 5.358 4.527 0.000 0.000 0.329 106 F C 0.482 176.377 175.800 0.159 0.000 1.064 106 F CA -0.617 57.491 58.000 0.180 0.000 0.986 106 F CB 1.662 40.802 39.000 0.233 0.000 1.218 106 F HN 0.422 nan 8.300 nan 0.000 0.484 107 A N 0.794 123.806 122.820 0.320 0.000 2.556 107 A HA 0.853 5.173 4.320 0.001 0.000 0.294 107 A C -1.095 176.636 177.584 0.244 0.000 1.091 107 A CA -0.540 51.644 52.037 0.243 0.000 0.704 107 A CB 1.638 20.707 19.000 0.116 0.000 1.300 107 A HN 0.878 nan 8.150 nan 0.000 0.406 108 S N -0.358 115.472 115.700 0.217 0.000 2.556 108 S HA 0.496 4.967 4.470 0.001 0.000 0.271 108 S C 0.402 175.132 174.600 0.216 0.000 1.135 108 S CA 0.053 58.388 58.200 0.225 0.000 0.858 108 S CB 1.643 64.984 63.200 0.236 0.000 1.114 108 S HN 0.887 nan 8.310 nan 0.000 0.468 109 E N 1.092 121.407 120.200 0.192 0.000 2.031 109 E HA -0.156 4.194 4.350 0.001 0.000 0.193 109 E C 0.439 177.174 176.600 0.225 0.000 0.994 109 E CA 1.856 58.387 56.400 0.219 0.000 0.800 109 E CB -0.226 29.551 29.700 0.129 0.000 0.752 109 E HN 0.832 nan 8.360 nan 0.000 0.447 110 D N 0.162 120.645 120.400 0.139 0.000 2.440 110 D HA -0.086 4.554 4.640 0.001 0.000 0.269 110 D C 0.514 176.775 176.300 -0.066 0.000 1.249 110 D CA 0.112 54.150 54.000 0.062 0.000 1.055 110 D CB 0.038 40.875 40.800 0.061 0.000 1.104 110 D HN 0.085 nan 8.370 nan 0.000 0.561 111 D N -1.920 118.383 120.400 -0.162 0.000 2.319 111 D HA 0.137 4.777 4.640 0.001 0.000 0.230 111 D C 1.497 177.626 176.300 -0.286 0.000 1.094 111 D CA 0.180 53.936 54.000 -0.407 0.000 0.856 111 D CB -0.407 40.135 40.800 -0.431 0.000 0.915 111 D HN 0.400 nan 8.370 nan 0.000 0.517 112 A N 0.419 123.189 122.820 -0.083 0.000 1.978 112 A HA -0.123 4.198 4.320 0.001 0.000 0.220 112 A C 2.215 179.678 177.584 -0.201 0.000 1.170 112 A CA 1.249 53.313 52.037 0.044 0.000 0.636 112 A CB -0.863 18.317 19.000 0.301 0.000 0.810 112 A HN 0.246 nan 8.150 nan 0.000 0.448 113 V N -1.046 118.545 119.914 -0.538 0.000 2.720 113 V HA -0.206 3.915 4.120 0.001 0.000 0.256 113 V C 2.096 178.023 176.094 -0.278 0.000 1.082 113 V CA 1.622 63.322 62.300 -0.999 0.000 1.101 113 V CB -0.915 30.541 31.823 -0.612 0.000 0.693 113 V HN 0.663 nan 8.190 nan 0.000 0.479 114 Y N 0.964 121.127 120.300 -0.230 0.000 2.483 114 Y HA 0.004 4.554 4.550 0.001 0.000 0.291 114 Y C 2.431 178.279 175.900 -0.087 0.000 1.143 114 Y CA 0.753 58.776 58.100 -0.129 0.000 1.289 114 Y CB -1.244 37.168 38.460 -0.080 0.000 0.983 114 Y HN 0.373 nan 8.280 nan 0.000 0.556 115 G N -0.775 108.071 108.800 0.078 0.000 2.880 115 G HA2 0.201 4.161 3.960 0.001 0.000 0.209 115 G HA3 0.201 4.161 3.960 0.001 0.000 0.209 115 G C 0.656 175.629 174.900 0.121 0.000 1.157 115 G CA 0.305 45.463 45.100 0.097 0.000 0.779 115 G HN 0.370 nan 8.290 nan 0.000 0.539 116 A N 0.862 123.731 122.820 0.081 0.000 2.492 116 A HA 0.491 4.811 4.320 0.001 0.000 0.254 116 A C 1.318 179.074 177.584 0.286 0.000 1.091 116 A CA 0.653 52.812 52.037 0.203 0.000 0.768 116 A CB 0.348 19.452 19.000 0.173 0.000 1.028 116 A HN 0.692 nan 8.150 nan 0.000 0.498 117 S N 1.297 117.124 115.700 0.212 0.000 2.733 117 S HA 0.403 4.874 4.470 0.001 0.000 0.247 117 S C -0.200 174.475 174.600 0.124 0.000 1.043 117 S CA -0.076 58.251 58.200 0.211 0.000 1.066 117 S CB -0.287 62.985 63.200 0.120 0.000 1.045 117 S HN 0.959 nan 8.310 nan 0.000 0.586 118 L N 1.372 122.572 121.223 -0.038 0.000 2.409 118 L HA 0.813 5.154 4.340 0.001 0.000 0.262 118 L C -1.640 174.969 176.870 -0.436 0.000 0.992 118 L CA -0.736 54.000 54.840 -0.173 0.000 0.817 118 L CB 2.272 44.264 42.059 -0.111 0.000 1.350 118 L HN 0.017 nan 8.230 nan 0.000 0.411 119 V N 4.598 124.241 119.914 -0.452 0.000 2.448 119 V HA 0.744 4.865 4.120 0.001 0.000 0.295 119 V C -0.351 175.592 176.094 -0.252 0.000 1.025 119 V CA -0.521 61.488 62.300 -0.485 0.000 0.859 119 V CB 1.587 33.112 31.823 -0.496 0.000 0.988 119 V HN 0.942 nan 8.190 nan 0.000 0.431 120 R N 4.135 124.516 120.500 -0.198 0.000 2.855 120 R HA 0.815 5.155 4.340 0.001 0.000 0.266 120 R C -1.718 174.540 176.300 -0.070 0.000 1.034 120 R CA -1.055 54.971 56.100 -0.123 0.000 0.944 120 R CB 1.792 32.023 30.300 -0.115 0.000 1.219 120 R HN 0.460 nan 8.270 nan 0.000 0.474 121 L N 1.139 122.331 121.223 -0.052 0.000 2.289 121 L HA 0.425 4.766 4.340 0.001 0.000 0.285 121 L C -0.106 176.747 176.870 -0.027 0.000 1.049 121 L CA -0.527 54.299 54.840 -0.023 0.000 0.804 121 L CB 1.859 43.907 42.059 -0.018 0.000 1.195 121 L HN 0.718 nan 8.230 nan 0.000 0.428 122 S N 0.472 116.163 115.700 -0.016 0.000 2.537 122 S HA 0.305 4.775 4.470 0.001 0.000 0.301 122 S C 0.083 174.676 174.600 -0.011 0.000 1.092 122 S CA -0.799 57.389 58.200 -0.019 0.000 1.048 122 S CB 1.266 64.454 63.200 -0.020 0.000 1.053 122 S HN 0.714 nan 8.310 nan 0.000 0.501 123 D N 2.342 122.733 120.400 -0.014 0.000 2.363 123 D HA 0.080 4.720 4.640 0.001 0.000 0.214 123 D C 0.053 176.347 176.300 -0.011 0.000 1.093 123 D CA -0.091 53.903 54.000 -0.010 0.000 0.837 123 D CB 0.001 40.794 40.800 -0.011 0.000 0.948 123 D HN 0.335 nan 8.370 nan 0.000 0.507 124 R N 0.415 120.907 120.500 -0.013 0.000 2.346 124 R HA 0.442 4.783 4.340 0.001 0.000 0.309 124 R C -0.994 175.300 176.300 -0.009 0.000 1.119 124 R CA -0.400 55.692 56.100 -0.013 0.000 1.112 124 R CB 0.790 31.078 30.300 -0.019 0.000 1.132 124 R HN 0.098 nan 8.270 nan 0.000 0.538 125 c N 1.667 120.265 118.600 -0.005 0.000 2.498 125 c HA 0.729 5.299 4.570 0.001 0.000 0.316 125 c C 0.709 174.797 174.090 -0.002 0.000 1.209 125 c CA -0.940 55.389 56.329 0.000 0.000 1.518 125 c CB 1.192 43.704 42.510 0.004 0.000 2.147 125 c HN 0.789 nan 8.230 nan 0.000 0.483 126 K N 0.000 120.399 120.400 -0.002 0.000 2.780 126 K HA 0.000 4.321 4.320 0.001 0.000 0.191 126 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 126 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543