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 1gd8_1_H DATA FIRST_RESID 14 DATA SEQUENCE SSHRLALYRN QAKSLLTHGR ITTTVPKAKE LRGFVDHLIH LAKRGDLHAR DATA SEQUENCE RLVLRDLQDV KLVRKLFDEI APRYRDRQGG YTRVLKLAER RRGDGAPLAL DATA SEQUENCE VELVE 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.571 174.600 -0.049 0.000 1.055 14 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 14 S CB 0.000 63.203 63.200 0.004 0.000 0.593 15 S N 1.535 117.237 115.700 0.003 0.000 2.447 15 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 15 S C 1.283 175.793 174.600 -0.150 0.000 1.006 15 S CA 1.784 59.947 58.200 -0.061 0.000 0.957 15 S CB -0.542 62.630 63.200 -0.047 0.000 0.773 15 S HN 0.565 nan 8.310 nan 0.000 0.507 16 H N 1.322 120.303 119.070 -0.147 0.000 2.448 16 H HA 0.282 4.838 4.556 -0.001 0.000 0.292 16 H C 2.463 177.623 175.328 -0.280 0.000 1.035 16 H CA 1.158 57.107 56.048 -0.165 0.000 1.349 16 H CB 0.000 29.690 29.762 -0.120 0.000 1.425 16 H HN 0.326 nan 8.280 nan 0.000 0.539 17 R N 0.165 120.510 120.500 -0.258 0.000 2.075 17 R HA -0.095 4.244 4.340 -0.000 0.000 0.230 17 R C 1.995 177.662 176.300 -1.056 0.000 1.140 17 R CA 1.002 56.695 56.100 -0.679 0.000 0.928 17 R CB -0.611 29.329 30.300 -0.599 0.000 0.834 17 R HN 0.200 nan 8.270 nan 0.000 0.429 18 L N 0.838 121.646 121.223 -0.693 0.000 2.034 18 L HA -0.279 4.060 4.340 -0.000 0.000 0.217 18 L C 2.610 179.253 176.870 -0.378 0.000 1.077 18 L CA 2.278 56.839 54.840 -0.465 0.000 0.769 18 L CB -1.375 40.572 42.059 -0.188 0.000 0.890 18 L HN 0.314 nan 8.230 nan 0.000 0.435 19 A N -0.754 121.886 122.820 -0.300 0.000 1.902 19 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 19 A C 2.382 179.854 177.584 -0.187 0.000 1.181 19 A CA 1.414 53.328 52.037 -0.205 0.000 0.623 19 A CB -0.552 18.323 19.000 -0.209 0.000 0.818 19 A HN 0.390 nan 8.150 nan 0.000 0.443 20 L N -1.444 119.624 121.223 -0.258 0.000 1.961 20 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 20 L C 2.610 179.438 176.870 -0.070 0.000 1.072 20 L CA 1.962 56.712 54.840 -0.151 0.000 0.749 20 L CB -0.709 41.249 42.059 -0.168 0.000 0.889 20 L HN 0.618 nan 8.230 nan 0.000 0.432 21 Y N 0.317 120.435 120.300 -0.303 0.000 2.029 21 Y HA -0.429 4.121 4.550 -0.001 0.000 0.269 21 Y C 2.842 178.523 175.900 -0.365 0.000 1.201 21 Y CA 1.693 59.467 58.100 -0.542 0.000 1.115 21 Y CB -0.624 37.037 38.460 -1.332 0.000 0.945 21 Y HN 0.369 nan 8.280 nan 0.000 0.497 22 R N 1.384 121.808 120.500 -0.126 0.000 2.189 22 R HA -0.158 4.182 4.340 -0.000 0.000 0.223 22 R C 1.744 178.112 176.300 0.113 0.000 1.092 22 R CA 1.584 57.766 56.100 0.135 0.000 0.989 22 R CB -0.841 29.549 30.300 0.151 0.000 0.876 22 R HN 0.506 nan 8.270 nan 0.000 0.457 23 N N 1.080 119.811 118.700 0.051 0.000 2.135 23 N HA -0.202 4.537 4.740 -0.000 0.000 0.186 23 N C 1.568 177.130 175.510 0.087 0.000 1.027 23 N CA 1.390 54.473 53.050 0.055 0.000 0.849 23 N CB -0.006 38.495 38.487 0.023 0.000 1.002 23 N HN 0.454 nan 8.380 nan 0.000 0.425 24 Q N 0.504 120.361 119.800 0.095 0.000 2.084 24 Q HA -0.042 4.297 4.340 -0.000 0.000 0.202 24 Q C 2.323 178.413 176.000 0.149 0.000 0.978 24 Q CA 1.647 57.519 55.803 0.115 0.000 0.844 24 Q CB -0.205 28.604 28.738 0.118 0.000 0.898 24 Q HN 0.465 nan 8.270 nan 0.000 0.426 25 A N 1.920 124.864 122.820 0.206 0.000 1.865 25 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 25 A C 1.986 179.669 177.584 0.164 0.000 1.191 25 A CA 1.654 53.840 52.037 0.247 0.000 0.623 25 A CB -0.420 18.836 19.000 0.427 0.000 0.826 25 A HN 0.183 nan 8.150 nan 0.000 0.444 26 K N 0.235 120.722 120.400 0.146 0.000 2.044 26 K HA -0.155 4.164 4.320 -0.000 0.000 0.210 26 K C 2.310 178.961 176.600 0.086 0.000 1.049 26 K CA 1.833 58.181 56.287 0.101 0.000 0.927 26 K CB -0.390 32.163 32.500 0.087 0.000 0.713 26 K HN 0.623 nan 8.250 nan 0.000 0.443 27 S N 1.851 117.624 115.700 0.122 0.000 2.402 27 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 27 S C 1.867 176.583 174.600 0.194 0.000 1.021 27 S CA 0.645 58.961 58.200 0.192 0.000 0.974 27 S CB -0.249 63.071 63.200 0.200 0.000 0.800 27 S HN 0.213 nan 8.310 nan 0.000 0.484 28 L N 1.420 122.726 121.223 0.138 0.000 2.109 28 L HA 0.073 4.412 4.340 -0.000 0.000 0.207 28 L C 1.927 178.847 176.870 0.085 0.000 1.086 28 L CA 1.504 56.415 54.840 0.118 0.000 0.760 28 L CB -0.925 41.197 42.059 0.107 0.000 0.910 28 L HN 0.280 nan 8.230 nan 0.000 0.437 29 L N -0.258 121.003 121.223 0.064 0.000 2.093 29 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 29 L C 2.509 179.372 176.870 -0.012 0.000 1.085 29 L CA 1.517 56.378 54.840 0.035 0.000 0.755 29 L CB -1.674 40.408 42.059 0.038 0.000 0.904 29 L HN 0.277 nan 8.230 nan 0.000 0.435 30 T N -1.415 113.097 114.554 -0.070 0.000 2.698 30 T HA -0.115 4.235 4.350 -0.000 0.000 0.260 30 T C 1.671 176.187 174.700 -0.306 0.000 1.044 30 T CA 1.083 63.039 62.100 -0.240 0.000 1.149 30 T CB -0.124 68.488 68.868 -0.426 0.000 0.864 30 T HN 0.366 nan 8.240 nan 0.000 0.419 31 H N -0.220 118.872 119.070 0.037 0.000 2.563 31 H HA 0.305 4.860 4.556 -0.000 0.000 0.264 31 H C 2.059 177.409 175.328 0.036 0.000 0.957 31 H CA 0.700 56.768 56.048 0.033 0.000 1.173 31 H CB 0.134 29.914 29.762 0.031 0.000 1.420 31 H HN 0.583 nan 8.280 nan 0.000 0.551 32 G N 1.746 110.617 108.800 0.118 0.000 2.179 32 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 32 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 32 G C 0.429 175.387 174.900 0.096 0.000 0.977 32 G CA 0.482 45.638 45.100 0.093 0.000 0.641 32 G HN 0.576 nan 8.290 nan 0.000 0.533 33 R N -1.052 119.518 120.500 0.117 0.000 2.710 33 R HA 0.852 5.191 4.340 -0.000 0.000 0.270 33 R C -1.807 174.545 176.300 0.087 0.000 1.021 33 R CA -1.047 55.105 56.100 0.087 0.000 0.889 33 R CB 1.507 31.847 30.300 0.066 0.000 1.243 33 R HN 0.418 nan 8.270 nan 0.000 0.464 34 I N 0.865 121.473 120.570 0.063 0.000 2.918 34 I HA 0.444 4.614 4.170 -0.000 0.000 0.301 34 I C -1.267 174.872 176.117 0.036 0.000 1.312 34 I CA -0.309 61.023 61.300 0.053 0.000 1.007 34 I CB 3.050 41.093 38.000 0.073 0.000 1.281 34 I HN 0.847 nan 8.210 nan 0.000 0.440 35 T N 4.161 118.731 114.554 0.026 0.000 2.881 35 T HA 0.816 5.165 4.350 -0.000 0.000 0.290 35 T C -0.323 174.390 174.700 0.022 0.000 1.000 35 T CA -0.456 61.656 62.100 0.020 0.000 0.978 35 T CB 1.996 70.871 68.868 0.011 0.000 0.997 35 T HN 0.750 nan 8.240 nan 0.000 0.443 36 T N -0.902 113.666 114.554 0.023 0.000 2.612 36 T HA 0.608 4.958 4.350 -0.000 0.000 0.296 36 T C 0.156 174.869 174.700 0.021 0.000 1.148 36 T CA -0.970 61.145 62.100 0.024 0.000 1.077 36 T CB 0.400 69.289 68.868 0.035 0.000 1.591 36 T HN 0.685 nan 8.240 nan 0.000 0.479 37 T N -0.801 113.766 114.554 0.022 0.000 2.788 37 T HA 0.418 4.768 4.350 -0.000 0.000 0.287 37 T C 1.423 176.134 174.700 0.018 0.000 1.007 37 T CA -0.456 61.655 62.100 0.018 0.000 1.005 37 T CB 0.547 69.426 68.868 0.018 0.000 1.012 37 T HN 0.348 nan 8.240 nan 0.000 0.530 38 V N 2.492 122.414 119.914 0.014 0.000 2.287 38 V HA -0.074 4.046 4.120 -0.000 0.000 0.248 38 V C -0.495 175.607 176.094 0.014 0.000 1.053 38 V CA 1.862 64.169 62.300 0.012 0.000 1.027 38 V CB -1.399 30.429 31.823 0.009 0.000 0.646 38 V HN 0.791 nan 8.190 nan 0.000 0.447 39 P HA -0.125 nan 4.420 nan 0.000 0.215 39 P C 1.645 178.963 177.300 0.031 0.000 1.157 39 P CA 1.360 64.473 63.100 0.021 0.000 0.863 39 P CB -0.062 31.651 31.700 0.022 0.000 0.787 40 K N -0.399 120.025 120.400 0.040 0.000 2.113 40 K HA -0.154 4.165 4.320 -0.000 0.000 0.208 40 K C 2.096 178.720 176.600 0.040 0.000 1.047 40 K CA 1.697 58.020 56.287 0.059 0.000 0.928 40 K CB -0.685 31.849 32.500 0.057 0.000 0.716 40 K HN 0.060 nan 8.250 nan 0.000 0.446 41 A N 1.662 124.497 122.820 0.026 0.000 1.930 41 A HA -0.174 4.145 4.320 -0.000 0.000 0.217 41 A C 1.834 179.419 177.584 0.001 0.000 1.175 41 A CA 1.402 53.450 52.037 0.017 0.000 0.627 41 A CB -0.204 18.806 19.000 0.017 0.000 0.815 41 A HN 0.200 nan 8.150 nan 0.000 0.443 42 K N 0.230 120.629 120.400 -0.001 0.000 2.025 42 K HA -0.172 4.147 4.320 -0.000 0.000 0.207 42 K C 1.935 178.515 176.600 -0.034 0.000 1.049 42 K CA 1.604 57.884 56.287 -0.012 0.000 0.933 42 K CB -0.267 32.230 32.500 -0.005 0.000 0.714 42 K HN 0.815 nan 8.250 nan 0.000 0.438 43 E N 1.415 121.590 120.200 -0.043 0.000 2.150 43 E HA -0.169 4.180 4.350 -0.000 0.000 0.193 43 E C 2.061 178.491 176.600 -0.284 0.000 0.985 43 E CA 0.691 57.017 56.400 -0.124 0.000 0.814 43 E CB -0.222 29.454 29.700 -0.040 0.000 0.752 43 E HN 0.133 nan 8.360 nan 0.000 0.466 44 L N 2.402 123.518 121.223 -0.178 0.000 2.005 44 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 44 L C 2.755 179.620 176.870 -0.009 0.000 1.072 44 L CA 2.401 57.169 54.840 -0.120 0.000 0.744 44 L CB -0.642 41.414 42.059 -0.005 0.000 0.895 44 L HN 0.169 nan 8.230 nan 0.000 0.433 45 R N -0.197 120.297 120.500 -0.010 0.000 2.105 45 R HA -0.115 4.224 4.340 -0.000 0.000 0.239 45 R C 2.099 178.400 176.300 0.001 0.000 1.135 45 R CA 1.739 57.841 56.100 0.003 0.000 0.967 45 R CB -1.360 28.934 30.300 -0.009 0.000 0.861 45 R HN 0.334 nan 8.270 nan 0.000 0.442 46 G N -0.013 108.775 108.800 -0.019 0.000 2.403 46 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 46 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 46 G C 1.192 176.104 174.900 0.021 0.000 1.154 46 G CA 0.473 45.567 45.100 -0.010 0.000 0.784 46 G HN 0.371 nan 8.290 nan 0.000 0.538 47 F N 1.604 121.451 119.950 -0.173 0.000 2.075 47 F HA -0.095 4.431 4.527 -0.001 0.000 0.297 47 F C 2.661 178.512 175.800 0.084 0.000 1.113 47 F CA 1.511 59.426 58.000 -0.141 0.000 1.218 47 F CB -0.456 38.328 39.000 -0.361 0.000 0.984 47 F HN 0.001 nan 8.300 nan 0.000 0.472 48 V N 0.391 120.248 119.914 -0.095 0.000 2.343 48 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 48 V C 2.093 178.126 176.094 -0.102 0.000 1.051 48 V CA 2.199 64.412 62.300 -0.147 0.000 1.036 48 V CB -0.861 30.961 31.823 -0.002 0.000 0.654 48 V HN 0.244 nan 8.190 nan 0.000 0.451 49 D N -0.544 119.866 120.400 0.016 0.000 2.133 49 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 49 D C 2.022 178.393 176.300 0.118 0.000 0.997 49 D CA 1.890 55.984 54.000 0.156 0.000 0.840 49 D CB -0.257 40.613 40.800 0.118 0.000 0.947 49 D HN 0.819 nan 8.370 nan 0.000 0.452 50 H N -0.319 118.708 119.070 -0.072 0.000 2.389 50 H HA 0.009 4.564 4.556 -0.001 0.000 0.299 50 H C 1.965 177.210 175.328 -0.138 0.000 1.081 50 H CA 1.300 57.294 56.048 -0.091 0.000 1.345 50 H CB -0.342 29.347 29.762 -0.121 0.000 1.393 50 H HN 0.141 nan 8.280 nan 0.000 0.520 51 L N 0.041 120.939 121.223 -0.542 0.000 2.109 51 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 51 L C 2.406 179.030 176.870 -0.410 0.000 1.086 51 L CA 0.969 55.471 54.840 -0.565 0.000 0.760 51 L CB -0.248 41.555 42.059 -0.427 0.000 0.910 51 L HN 0.364 nan 8.230 nan 0.000 0.437 52 I N -1.161 119.189 120.570 -0.366 0.000 2.546 52 I HA -0.254 3.915 4.170 -0.000 0.000 0.255 52 I C 2.625 178.425 176.117 -0.528 0.000 1.163 52 I CA 0.813 61.823 61.300 -0.484 0.000 1.457 52 I CB -0.578 37.031 38.000 -0.652 0.000 1.092 52 I HN 0.346 nan 8.210 nan 0.000 0.434 53 H N 1.701 120.523 119.070 -0.413 0.000 2.357 53 H HA -0.080 4.475 4.556 -0.001 0.000 0.301 53 H C 2.288 177.450 175.328 -0.276 0.000 1.082 53 H CA 1.564 57.457 56.048 -0.258 0.000 1.342 53 H CB 0.112 29.831 29.762 -0.072 0.000 1.389 53 H HN 0.288 nan 8.280 nan 0.000 0.511 54 L N 0.077 121.180 121.223 -0.200 0.000 2.093 54 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 54 L C 3.000 179.606 176.870 -0.440 0.000 1.085 54 L CA 0.925 55.640 54.840 -0.208 0.000 0.755 54 L CB -0.427 41.515 42.059 -0.195 0.000 0.904 54 L HN 0.236 nan 8.230 nan 0.000 0.435 55 A N -0.215 122.178 122.820 -0.712 0.000 1.969 55 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 55 A C 2.322 179.407 177.584 -0.832 0.000 1.169 55 A CA 1.354 52.599 52.037 -1.320 0.000 0.635 55 A CB -0.236 18.182 19.000 -0.970 0.000 0.810 55 A HN 0.296 nan 8.150 nan 0.000 0.445 56 K N -0.826 119.249 120.400 -0.542 0.000 2.062 56 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 56 K C 2.112 178.546 176.600 -0.277 0.000 1.051 56 K CA 0.668 56.726 56.287 -0.381 0.000 0.941 56 K CB -0.163 32.094 32.500 -0.406 0.000 0.719 56 K HN 0.228 nan 8.250 nan 0.000 0.440 57 R N 0.411 120.754 120.500 -0.262 0.000 2.152 57 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 57 R C 0.966 177.243 176.300 -0.038 0.000 1.117 57 R CA 0.833 56.865 56.100 -0.112 0.000 0.981 57 R CB -0.853 29.423 30.300 -0.041 0.000 0.870 57 R HN 0.396 nan 8.270 nan 0.000 0.451 58 G N 3.839 112.590 108.800 -0.082 0.000 2.359 58 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.278 58 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.278 58 G C -0.263 174.792 174.900 0.258 0.000 0.872 58 G CA 1.089 46.298 45.100 0.181 0.000 1.185 58 G HN 0.510 nan 8.290 nan 0.000 0.474 59 D N -0.600 119.950 120.400 0.251 0.000 2.525 59 D HA 0.413 5.053 4.640 -0.000 0.000 0.249 59 D C 1.981 178.352 176.300 0.119 0.000 1.072 59 D CA -0.529 53.569 54.000 0.163 0.000 1.067 59 D CB 0.360 41.258 40.800 0.162 0.000 1.282 59 D HN 0.246 nan 8.370 nan 0.000 0.587 60 L N -0.964 120.274 121.223 0.025 0.000 1.997 60 L HA -0.265 4.075 4.340 -0.000 0.000 0.216 60 L C 2.332 179.117 176.870 -0.142 0.000 1.074 60 L CA 1.358 56.123 54.840 -0.125 0.000 0.763 60 L CB -1.433 40.472 42.059 -0.257 0.000 0.890 60 L HN 0.386 nan 8.230 nan 0.000 0.434 61 H N 0.558 119.649 119.070 0.035 0.000 2.395 61 H HA 0.062 4.617 4.556 -0.001 0.000 0.299 61 H C 2.513 177.882 175.328 0.068 0.000 1.070 61 H CA 1.271 57.344 56.048 0.041 0.000 1.356 61 H CB -0.013 29.773 29.762 0.041 0.000 1.401 61 H HN 0.512 nan 8.280 nan 0.000 0.524 62 A N 1.596 124.557 122.820 0.236 0.000 1.877 62 A HA -0.189 4.130 4.320 -0.000 0.000 0.216 62 A C 2.457 180.221 177.584 0.300 0.000 1.186 62 A CA 1.537 53.717 52.037 0.239 0.000 0.620 62 A CB -0.569 18.578 19.000 0.246 0.000 0.822 62 A HN 0.273 nan 8.150 nan 0.000 0.443 63 R N -0.453 120.180 120.500 0.222 0.000 2.127 63 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 63 R C 2.375 178.628 176.300 -0.078 0.000 1.134 63 R CA 1.692 57.698 56.100 -0.157 0.000 0.975 63 R CB -0.243 29.710 30.300 -0.577 0.000 0.865 63 R HN 0.600 nan 8.270 nan 0.000 0.447 64 R N -0.142 120.352 120.500 -0.011 0.000 2.062 64 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 64 R C 1.816 178.147 176.300 0.052 0.000 1.128 64 R CA 1.059 57.159 56.100 0.000 0.000 0.960 64 R CB -0.096 30.207 30.300 0.004 0.000 0.855 64 R HN 0.202 nan 8.270 nan 0.000 0.432 65 L N 0.872 122.151 121.223 0.094 0.000 2.141 65 L HA -0.101 4.238 4.340 -0.000 0.000 0.209 65 L C 2.427 179.373 176.870 0.126 0.000 1.094 65 L CA 1.126 56.033 54.840 0.113 0.000 0.763 65 L CB -0.850 41.284 42.059 0.125 0.000 0.908 65 L HN 0.155 nan 8.230 nan 0.000 0.437 66 V N -0.270 119.724 119.914 0.133 0.000 2.358 66 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 66 V C 2.532 178.703 176.094 0.127 0.000 1.047 66 V CA 1.198 63.584 62.300 0.144 0.000 1.035 66 V CB -0.207 31.784 31.823 0.280 0.000 0.658 66 V HN 0.320 nan 8.190 nan 0.000 0.452 67 L N -0.162 121.110 121.223 0.082 0.000 2.109 67 L HA -0.121 4.218 4.340 -0.000 0.000 0.207 67 L C 2.765 179.679 176.870 0.073 0.000 1.086 67 L CA 1.432 56.306 54.840 0.056 0.000 0.760 67 L CB -0.326 41.734 42.059 0.002 0.000 0.910 67 L HN 0.269 nan 8.230 nan 0.000 0.437 68 R N -0.301 120.246 120.500 0.079 0.000 2.120 68 R HA -0.219 4.121 4.340 -0.000 0.000 0.234 68 R C 1.512 177.882 176.300 0.116 0.000 1.123 68 R CA 2.125 58.275 56.100 0.083 0.000 0.975 68 R CB -0.052 30.297 30.300 0.082 0.000 0.866 68 R HN 0.351 nan 8.270 nan 0.000 0.446 69 D N -0.295 120.204 120.400 0.166 0.000 2.201 69 D HA 0.066 4.705 4.640 -0.000 0.000 0.209 69 D C 0.100 176.558 176.300 0.263 0.000 0.961 69 D CA 0.527 54.675 54.000 0.248 0.000 0.861 69 D CB 0.327 41.341 40.800 0.356 0.000 0.997 69 D HN 0.062 nan 8.370 nan 0.000 0.486 70 L N 2.181 123.536 121.223 0.220 0.000 2.264 70 L HA 0.223 4.563 4.340 -0.000 0.000 0.287 70 L C -0.152 176.790 176.870 0.121 0.000 1.039 70 L CA -0.387 54.571 54.840 0.197 0.000 0.829 70 L CB 0.883 43.048 42.059 0.176 0.000 1.211 70 L HN 0.036 nan 8.230 nan 0.000 0.427 71 Q N 2.932 122.791 119.800 0.098 0.000 2.292 71 Q HA 0.101 4.441 4.340 -0.000 0.000 0.247 71 Q C -0.776 175.252 176.000 0.047 0.000 0.911 71 Q CA 0.060 55.899 55.803 0.060 0.000 0.948 71 Q CB -0.148 28.617 28.738 0.045 0.000 1.093 71 Q HN 0.454 nan 8.270 nan 0.000 0.428 72 D N -0.113 120.319 120.400 0.052 0.000 2.686 72 D HA 0.122 4.762 4.640 -0.000 0.000 0.249 72 D C 0.606 176.923 176.300 0.029 0.000 1.260 72 D CA -0.652 53.371 54.000 0.038 0.000 0.910 72 D CB 1.995 42.821 40.800 0.044 0.000 1.323 72 D HN -0.158 nan 8.370 nan 0.000 0.561 73 V N 5.026 124.947 119.914 0.011 0.000 2.307 73 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 73 V C 2.275 178.368 176.094 -0.001 0.000 1.045 73 V CA 2.061 64.358 62.300 -0.006 0.000 1.024 73 V CB -0.525 31.286 31.823 -0.019 0.000 0.651 73 V HN 0.628 nan 8.190 nan 0.000 0.449 74 K N 0.567 120.969 120.400 0.004 0.000 2.127 74 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 74 K C 2.047 178.658 176.600 0.019 0.000 1.047 74 K CA 1.681 57.972 56.287 0.006 0.000 0.927 74 K CB -0.497 32.005 32.500 0.004 0.000 0.716 74 K HN 0.347 nan 8.250 nan 0.000 0.450 75 L N 0.893 122.135 121.223 0.030 0.000 2.068 75 L HA -0.098 4.242 4.340 -0.000 0.000 0.204 75 L C 2.472 179.388 176.870 0.076 0.000 1.076 75 L CA 0.604 55.472 54.840 0.047 0.000 0.753 75 L CB -0.468 41.624 42.059 0.054 0.000 0.910 75 L HN -0.007 nan 8.230 nan 0.000 0.439 76 V N 0.372 120.332 119.914 0.077 0.000 2.392 76 V HA -0.304 3.815 4.120 -0.000 0.000 0.249 76 V C 2.645 178.829 176.094 0.150 0.000 1.059 76 V CA 1.815 64.189 62.300 0.123 0.000 1.051 76 V CB -0.659 31.184 31.823 0.033 0.000 0.658 76 V HN 0.445 nan 8.190 nan 0.000 0.455 77 R N 0.092 120.623 120.500 0.052 0.000 2.066 77 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 77 R C 2.414 178.773 176.300 0.098 0.000 1.131 77 R CA 1.614 57.738 56.100 0.040 0.000 0.955 77 R CB -0.421 29.876 30.300 -0.004 0.000 0.851 77 R HN 0.484 nan 8.270 nan 0.000 0.432 78 K N 1.461 121.904 120.400 0.073 0.000 2.044 78 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 78 K C 2.060 178.704 176.600 0.074 0.000 1.049 78 K CA 1.403 57.725 56.287 0.058 0.000 0.927 78 K CB -0.188 32.335 32.500 0.037 0.000 0.713 78 K HN 0.093 nan 8.250 nan 0.000 0.443 79 L N -0.035 121.248 121.223 0.100 0.000 1.971 79 L HA -0.228 4.111 4.340 -0.000 0.000 0.215 79 L C 2.545 179.415 176.870 0.000 0.000 1.072 79 L CA 1.680 56.544 54.840 0.040 0.000 0.758 79 L CB -0.652 41.429 42.059 0.038 0.000 0.889 79 L HN 0.181 nan 8.230 nan 0.000 0.433 80 F N 0.346 120.265 119.950 -0.052 0.000 2.102 80 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 80 F C 2.236 178.007 175.800 -0.048 0.000 1.105 80 F CA 1.480 59.448 58.000 -0.054 0.000 1.239 80 F CB -0.362 38.611 39.000 -0.046 0.000 0.991 80 F HN 0.212 nan 8.300 nan 0.000 0.474 81 D N -1.195 119.297 120.400 0.152 0.000 2.369 81 D HA -0.007 4.632 4.640 -0.000 0.000 0.211 81 D C 1.557 177.869 176.300 0.021 0.000 1.077 81 D CA 0.351 54.391 54.000 0.068 0.000 0.842 81 D CB 0.465 41.300 40.800 0.059 0.000 0.947 81 D HN 0.480 nan 8.370 nan 0.000 0.509 82 E N 0.336 120.543 120.200 0.012 0.000 3.441 82 E HA -0.042 4.308 4.350 -0.000 0.000 0.195 82 E C 1.683 178.264 176.600 -0.032 0.000 1.172 82 E CA -0.189 56.205 56.400 -0.011 0.000 1.457 82 E CB 0.422 30.124 29.700 0.004 0.000 1.388 82 E HN -0.150 nan 8.360 nan 0.000 0.551 83 I N 2.090 122.652 120.570 -0.013 0.000 2.286 83 I HA -0.024 4.145 4.170 -0.000 0.000 0.245 83 I C 2.666 178.787 176.117 0.006 0.000 1.104 83 I CA 1.393 62.705 61.300 0.021 0.000 1.397 83 I CB -1.778 36.252 38.000 0.049 0.000 1.072 83 I HN 0.189 nan 8.210 nan 0.000 0.417 84 A N 2.173 124.940 122.820 -0.089 0.000 1.865 84 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 84 A C 0.386 177.900 177.584 -0.116 0.000 1.191 84 A CA 1.799 53.742 52.037 -0.158 0.000 0.623 84 A CB -2.081 16.751 19.000 -0.280 0.000 0.826 84 A HN 0.287 nan 8.150 nan 0.000 0.444 85 P HA -0.171 nan 4.420 nan 0.000 0.216 85 P C 1.590 178.804 177.300 -0.143 0.000 1.150 85 P CA 1.301 64.341 63.100 -0.100 0.000 0.843 85 P CB -0.142 31.513 31.700 -0.075 0.000 0.787 86 R N -1.717 118.647 120.500 -0.227 0.000 2.152 86 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 86 R C 0.774 176.717 176.300 -0.594 0.000 1.117 86 R CA 1.214 57.051 56.100 -0.439 0.000 0.981 86 R CB -0.326 29.593 30.300 -0.634 0.000 0.870 86 R HN 0.350 nan 8.270 nan 0.000 0.451 87 Y N -1.485 118.787 120.300 -0.046 0.000 2.751 87 Y HA 0.232 4.782 4.550 -0.000 0.000 0.289 87 Y C 1.353 177.260 175.900 0.011 0.000 1.110 87 Y CA -0.438 57.676 58.100 0.023 0.000 1.251 87 Y CB 0.493 38.998 38.460 0.076 0.000 1.178 87 Y HN -0.214 nan 8.280 nan 0.000 0.540 88 R N 0.906 121.423 120.500 0.029 0.000 2.189 88 R HA -0.118 4.222 4.340 -0.000 0.000 0.223 88 R C 1.252 177.573 176.300 0.035 0.000 1.092 88 R CA 1.803 57.907 56.100 0.007 0.000 0.989 88 R CB -0.058 30.222 30.300 -0.032 0.000 0.876 88 R HN 0.590 nan 8.270 nan 0.000 0.457 89 D N -0.842 119.588 120.400 0.050 0.000 2.216 89 D HA -0.050 4.589 4.640 -0.000 0.000 0.208 89 D C 0.113 176.461 176.300 0.081 0.000 0.960 89 D CA 0.423 54.452 54.000 0.048 0.000 0.861 89 D CB 0.008 40.824 40.800 0.027 0.000 0.985 89 D HN -0.153 nan 8.370 nan 0.000 0.493 90 R N 0.475 121.065 120.500 0.150 0.000 2.615 90 R HA 0.287 4.627 4.340 -0.000 0.000 0.270 90 R C 0.092 176.474 176.300 0.137 0.000 1.081 90 R CA -0.131 56.052 56.100 0.138 0.000 1.154 90 R CB 0.128 30.546 30.300 0.197 0.000 1.063 90 R HN 0.271 nan 8.270 nan 0.000 0.519 91 Q N 0.268 120.091 119.800 0.038 0.000 2.318 91 Q HA 0.310 4.650 4.340 -0.000 0.000 0.371 91 Q C -0.720 175.249 176.000 -0.053 0.000 0.896 91 Q CA -0.179 55.656 55.803 0.055 0.000 1.134 91 Q CB 0.795 29.561 28.738 0.046 0.000 1.329 91 Q HN 0.949 nan 8.270 nan 0.000 0.413 92 G N -1.406 107.179 108.800 -0.359 0.000 2.353 92 G HA2 0.208 4.167 3.960 -0.000 0.000 0.424 92 G HA3 0.208 4.167 3.960 -0.000 0.000 0.424 92 G C -0.035 174.306 174.900 -0.932 0.000 1.320 92 G CA -0.160 44.567 45.100 -0.621 0.000 0.995 92 G HN 0.550 nan 8.290 nan 0.000 0.580 93 G N -1.187 107.204 108.800 -0.681 0.000 2.372 93 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.290 93 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.290 93 G C 0.567 175.153 174.900 -0.523 0.000 0.965 93 G CA 1.458 46.279 45.100 -0.464 0.000 1.263 93 G HN 1.562 nan 8.290 nan 0.000 0.498 94 Y N -0.312 119.851 120.300 -0.228 0.000 2.510 94 Y HA 0.248 4.799 4.550 0.000 0.000 0.273 94 Y C 2.006 177.719 175.900 -0.311 0.000 1.119 94 Y CA 0.655 58.483 58.100 -0.453 0.000 1.286 94 Y CB 0.317 38.373 38.460 -0.672 0.000 1.061 94 Y HN 0.536 nan 8.280 nan 0.000 0.542 95 T N -0.608 113.910 114.554 -0.060 0.000 2.797 95 T HA 0.524 4.874 4.350 -0.000 0.000 0.279 95 T C -0.690 173.993 174.700 -0.030 0.000 0.991 95 T CA -1.000 61.083 62.100 -0.028 0.000 0.979 95 T CB 2.448 71.315 68.868 -0.001 0.000 0.943 95 T HN 0.187 nan 8.240 nan 0.000 0.444 96 R N 2.098 122.592 120.500 -0.009 0.000 2.460 96 R HA 0.676 5.015 4.340 -0.000 0.000 0.303 96 R C -1.604 174.698 176.300 0.003 0.000 0.968 96 R CA -0.747 55.350 56.100 -0.006 0.000 0.889 96 R CB 1.286 31.589 30.300 0.005 0.000 1.123 96 R HN 0.586 nan 8.270 nan 0.000 0.455 97 V N 6.097 126.010 119.914 -0.001 0.000 2.444 97 V HA 0.396 4.516 4.120 -0.000 0.000 0.294 97 V C -0.980 175.116 176.094 0.004 0.000 1.022 97 V CA -0.862 61.441 62.300 0.004 0.000 0.850 97 V CB 1.497 33.321 31.823 0.001 0.000 0.992 97 V HN 0.606 nan 8.190 nan 0.000 0.426 98 L N 5.101 126.329 121.223 0.008 0.000 2.316 98 L HA 0.503 4.843 4.340 -0.000 0.000 0.280 98 L C 0.247 177.121 176.870 0.007 0.000 1.006 98 L CA -0.304 54.541 54.840 0.007 0.000 0.836 98 L CB 1.287 43.352 42.059 0.009 0.000 1.221 98 L HN 0.458 nan 8.230 nan 0.000 0.418 99 K N 3.910 124.313 120.400 0.005 0.000 2.448 99 K HA 0.404 4.724 4.320 -0.000 0.000 0.278 99 K C -0.483 176.121 176.600 0.006 0.000 1.009 99 K CA 0.003 56.293 56.287 0.005 0.000 0.995 99 K CB 0.560 33.062 32.500 0.004 0.000 0.917 99 K HN 0.450 nan 8.250 nan 0.000 0.481 100 L N 0.524 121.751 121.223 0.006 0.000 2.335 100 L HA 0.471 4.810 4.340 -0.000 0.000 0.268 100 L C 1.152 178.025 176.870 0.004 0.000 1.016 100 L CA -0.831 54.013 54.840 0.005 0.000 0.805 100 L CB 1.025 43.088 42.059 0.006 0.000 1.311 100 L HN 0.631 nan 8.230 nan 0.000 0.456 101 A N -1.221 121.602 122.820 0.004 0.000 2.021 101 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 101 A C 0.983 178.569 177.584 0.003 0.000 1.163 101 A CA 0.332 52.371 52.037 0.003 0.000 0.676 101 A CB -0.254 18.748 19.000 0.003 0.000 0.818 101 A HN 0.759 nan 8.150 nan 0.000 0.453 102 E N 0.736 120.938 120.200 0.003 0.000 2.467 102 E HA 0.020 4.370 4.350 -0.000 0.000 0.264 102 E C -0.361 176.241 176.600 0.003 0.000 1.020 102 E CA 0.481 56.883 56.400 0.003 0.000 0.945 102 E CB 0.243 29.945 29.700 0.003 0.000 0.942 102 E HN 0.272 nan 8.360 nan 0.000 0.449 103 R N 3.533 124.034 120.500 0.003 0.000 2.513 103 R HA 0.154 4.493 4.340 -0.000 0.000 0.283 103 R C -0.085 176.217 176.300 0.003 0.000 1.535 103 R CA -0.620 55.481 56.100 0.003 0.000 1.315 103 R CB 0.930 31.231 30.300 0.002 0.000 1.163 103 R HN 0.417 nan 8.270 nan 0.000 0.573 104 R N 3.731 124.233 120.500 0.004 0.000 3.491 104 R HA -0.149 4.191 4.340 -0.000 0.000 0.269 104 R C 0.210 176.512 176.300 0.003 0.000 0.661 104 R CA 0.445 56.547 56.100 0.003 0.000 1.041 104 R CB 0.419 30.722 30.300 0.005 0.000 0.934 104 R HN 0.406 nan 8.270 nan 0.000 0.360 105 R N 4.454 124.955 120.500 0.002 0.000 2.513 105 R HA 0.012 4.351 4.340 -0.000 0.000 0.333 105 R C 0.608 176.908 176.300 0.001 0.000 0.925 105 R CA 0.781 56.881 56.100 0.001 0.000 1.072 105 R CB -0.004 30.297 30.300 0.001 0.000 0.914 105 R HN 0.847 nan 8.270 nan 0.000 0.408 106 G N 2.849 111.650 108.800 0.001 0.000 4.172 106 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.204 106 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.204 106 G C -0.105 174.795 174.900 0.001 0.000 1.256 106 G CA 0.221 45.322 45.100 0.001 0.000 0.886 106 G HN 0.592 nan 8.290 nan 0.000 0.344 107 D N -0.032 120.369 120.400 0.001 0.000 2.516 107 D HA 0.372 5.011 4.640 -0.000 0.000 0.241 107 D C 1.432 177.733 176.300 0.002 0.000 1.246 107 D CA 0.851 54.852 54.000 0.001 0.000 0.808 107 D CB -0.228 40.573 40.800 0.001 0.000 1.147 107 D HN 1.651 nan 8.370 nan 0.000 0.527 108 G N 0.925 109.727 108.800 0.002 0.000 2.305 108 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.287 108 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.287 108 G C 0.653 175.555 174.900 0.003 0.000 1.036 108 G CA 0.194 45.295 45.100 0.002 0.000 0.887 108 G HN 0.927 nan 8.290 nan 0.000 0.505 109 A N 0.761 123.583 122.820 0.004 0.000 2.587 109 A HA 0.442 4.762 4.320 -0.000 0.000 0.235 109 A C -0.682 176.905 177.584 0.006 0.000 1.044 109 A CA 0.198 52.238 52.037 0.005 0.000 0.754 109 A CB 0.233 19.237 19.000 0.006 0.000 0.968 109 A HN 0.453 nan 8.150 nan 0.000 0.509 110 P HA 0.102 nan 4.420 nan 0.000 0.263 110 P C -0.314 176.990 177.300 0.008 0.000 1.345 110 P CA 0.357 63.460 63.100 0.006 0.000 1.119 110 P CB -0.080 31.623 31.700 0.006 0.000 1.363 111 L N 2.633 123.860 121.223 0.007 0.000 2.467 111 L HA 0.406 4.746 4.340 -0.000 0.000 0.270 111 L C 0.914 177.790 176.870 0.009 0.000 1.205 111 L CA 0.039 54.885 54.840 0.009 0.000 0.828 111 L CB 0.225 42.289 42.059 0.007 0.000 1.101 111 L HN 0.356 nan 8.230 nan 0.000 0.479 112 A N 3.776 126.603 122.820 0.011 0.000 2.488 112 A HA 0.551 4.871 4.320 -0.000 0.000 0.298 112 A C -1.236 176.357 177.584 0.015 0.000 1.044 112 A CA -0.504 51.540 52.037 0.012 0.000 0.693 112 A CB 1.813 20.820 19.000 0.012 0.000 1.272 112 A HN 0.538 nan 8.150 nan 0.000 0.402 113 L N 3.639 124.871 121.223 0.015 0.000 2.275 113 L HA 0.691 5.030 4.340 -0.000 0.000 0.288 113 L C -1.142 175.741 176.870 0.022 0.000 1.046 113 L CA -0.191 54.660 54.840 0.019 0.000 0.805 113 L CB 1.022 43.092 42.059 0.017 0.000 1.193 113 L HN 0.463 nan 8.230 nan 0.000 0.426 114 V N 5.862 125.793 119.914 0.029 0.000 2.435 114 V HA 0.579 4.699 4.120 -0.000 0.000 0.290 114 V C -0.165 175.953 176.094 0.041 0.000 1.030 114 V CA -0.488 61.831 62.300 0.032 0.000 0.881 114 V CB 1.777 33.623 31.823 0.037 0.000 0.983 114 V HN 0.933 nan 8.190 nan 0.000 0.445 115 E N 4.272 124.495 120.200 0.038 0.000 2.423 115 E HA 0.571 4.920 4.350 -0.000 0.000 0.280 115 E C -1.657 174.969 176.600 0.043 0.000 1.030 115 E CA -1.110 55.318 56.400 0.048 0.000 0.812 115 E CB 1.687 31.417 29.700 0.049 0.000 1.313 115 E HN 0.385 nan 8.360 nan 0.000 0.456 116 L N 1.800 123.057 121.223 0.058 0.000 2.380 116 L HA 0.293 4.633 4.340 -0.000 0.000 0.273 116 L C 0.429 177.353 176.870 0.089 0.000 1.138 116 L CA -0.979 53.898 54.840 0.062 0.000 0.832 116 L CB 1.229 43.349 42.059 0.101 0.000 1.124 116 L HN 0.473 nan 8.230 nan 0.000 0.454 117 V N 4.814 124.770 119.914 0.069 0.000 2.843 117 V HA 0.271 4.390 4.120 -0.000 0.000 0.305 117 V C 0.112 176.344 176.094 0.231 0.000 1.065 117 V CA 0.428 62.792 62.300 0.106 0.000 1.116 117 V CB 1.145 33.004 31.823 0.059 0.000 0.968 117 V HN 1.029 nan 8.190 nan 0.000 0.487 118 E N 0.000 120.298 120.200 0.163 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.486 56.400 0.142 0.000 0.976 118 E CB 0.000 29.787 29.700 0.146 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440