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 1t6i_1_C DATA FIRST_RESID 8 DATA SEQUENCE VYDPAQARIE AESVKAVQEK XAGNDDPHFQ TRATVIKEQR AELAKHHVSV DATA SEQUENCE LWSDYFKPPH FEKYPELHQL VNDTLKAXSA AKGSKDPATG QKALDYIAQI DATA SEQUENCE DKIFWETKK 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.921 176.094 -0.289 0.000 1.182 8 V CA 0.000 62.172 62.300 -0.212 0.000 1.235 8 V CB 0.000 31.601 31.823 -0.369 0.000 1.184 9 Y N 2.785 123.025 120.300 -0.099 0.000 2.497 9 Y HA 0.527 5.077 4.550 0.000 0.000 0.334 9 Y C 0.193 175.898 175.900 -0.326 0.000 1.199 9 Y CA 1.007 58.975 58.100 -0.219 0.000 1.425 9 Y CB 0.383 38.678 38.460 -0.274 0.000 1.291 9 Y HN 0.260 nan 8.280 nan 0.000 0.562 10 D N 2.300 122.468 120.400 -0.386 0.000 2.836 10 D HA 0.222 4.862 4.640 0.000 0.000 0.215 10 D C -2.537 173.375 176.300 -0.648 0.000 1.255 10 D CA -1.765 51.860 54.000 -0.625 0.000 0.822 10 D CB 2.476 43.137 40.800 -0.230 0.000 1.656 10 D HN 0.125 nan 8.370 nan 0.000 0.511 11 P HA 0.198 nan 4.420 nan 0.000 0.249 11 P C 0.803 177.956 177.300 -0.245 0.000 1.229 11 P CA 0.223 63.036 63.100 -0.477 0.000 0.788 11 P CB 0.395 31.806 31.700 -0.482 0.000 1.072 12 A N 0.164 122.861 122.820 -0.205 0.000 2.019 12 A HA -0.238 4.082 4.320 0.000 0.000 0.219 12 A C 2.120 179.624 177.584 -0.132 0.000 1.164 12 A CA 1.406 53.381 52.037 -0.104 0.000 0.644 12 A CB -0.887 18.080 19.000 -0.055 0.000 0.805 12 A HN 0.221 nan 8.150 nan 0.000 0.449 13 Q N -0.962 118.697 119.800 -0.235 0.000 2.230 13 Q HA 0.009 4.349 4.340 0.000 0.000 0.202 13 Q C 2.285 178.171 176.000 -0.191 0.000 0.963 13 Q CA 1.016 56.619 55.803 -0.334 0.000 0.866 13 Q CB -0.239 28.048 28.738 -0.752 0.000 0.931 13 Q HN 0.703 nan 8.270 nan 0.000 0.452 14 A N 0.858 123.612 122.820 -0.111 0.000 1.935 14 A HA -0.078 4.242 4.320 0.000 0.000 0.214 14 A C 2.000 179.598 177.584 0.025 0.000 1.178 14 A CA 0.568 52.625 52.037 0.034 0.000 0.640 14 A CB -0.184 18.830 19.000 0.023 0.000 0.825 14 A HN 0.112 nan 8.150 nan 0.000 0.447 15 R N -0.368 120.125 120.500 -0.011 0.000 2.066 15 R HA -0.053 4.287 4.340 0.000 0.000 0.232 15 R C 1.914 178.221 176.300 0.011 0.000 1.131 15 R CA 1.690 57.792 56.100 0.005 0.000 0.955 15 R CB -0.398 29.901 30.300 -0.002 0.000 0.851 15 R HN 0.562 nan 8.270 nan 0.000 0.432 16 I N 0.911 121.481 120.570 -0.001 0.000 2.361 16 I HA -0.239 3.931 4.170 0.000 0.000 0.251 16 I C 2.134 178.265 176.117 0.024 0.000 1.133 16 I CA 1.156 62.459 61.300 0.006 0.000 1.413 16 I CB -0.141 37.854 38.000 -0.008 0.000 1.073 16 I HN 0.126 nan 8.210 nan 0.000 0.424 17 E N 0.751 120.978 120.200 0.045 0.000 2.112 17 E HA -0.058 4.292 4.350 0.000 0.000 0.190 17 E C 2.311 178.937 176.600 0.044 0.000 0.979 17 E CA 1.250 57.686 56.400 0.060 0.000 0.814 17 E CB -0.138 29.630 29.700 0.113 0.000 0.762 17 E HN 0.489 nan 8.360 nan 0.000 0.460 18 A N 0.934 123.780 122.820 0.043 0.000 2.072 18 A HA -0.071 4.249 4.320 0.000 0.000 0.216 18 A C 1.943 179.545 177.584 0.029 0.000 1.156 18 A CA 0.680 52.739 52.037 0.037 0.000 0.701 18 A CB -0.155 18.870 19.000 0.043 0.000 0.816 18 A HN 0.108 nan 8.150 nan 0.000 0.458 19 E N -0.222 119.993 120.200 0.025 0.000 2.208 19 E HA -0.058 4.292 4.350 0.000 0.000 0.193 19 E C 1.835 178.446 176.600 0.019 0.000 0.988 19 E CA 0.898 57.310 56.400 0.020 0.000 0.828 19 E CB 0.059 29.769 29.700 0.016 0.000 0.763 19 E HN 0.561 nan 8.360 nan 0.000 0.478 20 S N -0.178 115.533 115.700 0.019 0.000 2.436 20 S HA -0.064 4.406 4.470 0.000 0.000 0.228 20 S C 1.958 176.564 174.600 0.010 0.000 1.014 20 S CA 0.318 58.527 58.200 0.014 0.000 0.950 20 S CB 0.235 63.443 63.200 0.014 0.000 0.784 20 S HN 0.064 nan 8.310 nan 0.000 0.504 21 V N 1.959 121.880 119.914 0.012 0.000 2.323 21 V HA -0.102 4.018 4.120 0.000 0.000 0.244 21 V C 2.394 178.494 176.094 0.010 0.000 1.041 21 V CA 1.534 63.839 62.300 0.008 0.000 1.025 21 V CB -0.426 31.404 31.823 0.012 0.000 0.656 21 V HN 0.407 nan 8.190 nan 0.000 0.451 22 K N 0.379 120.789 120.400 0.017 0.000 2.097 22 K HA -0.152 4.168 4.320 0.000 0.000 0.206 22 K C 2.177 178.789 176.600 0.021 0.000 1.049 22 K CA 1.477 57.776 56.287 0.019 0.000 0.933 22 K CB -0.284 32.228 32.500 0.020 0.000 0.717 22 K HN 0.412 nan 8.250 nan 0.000 0.442 23 A N 0.650 123.483 122.820 0.021 0.000 1.902 23 A HA -0.106 4.215 4.320 0.000 0.000 0.217 23 A C 2.181 179.786 177.584 0.034 0.000 1.181 23 A CA 1.554 53.607 52.037 0.027 0.000 0.623 23 A CB -0.523 18.492 19.000 0.024 0.000 0.818 23 A HN 0.183 nan 8.150 nan 0.000 0.443 24 V N -0.290 119.635 119.914 0.018 0.000 2.548 24 V HA -0.248 3.872 4.120 0.000 0.000 0.249 24 V C 2.535 178.639 176.094 0.018 0.000 1.055 24 V CA 2.052 64.355 62.300 0.005 0.000 1.065 24 V CB -0.715 31.087 31.823 -0.036 0.000 0.681 24 V HN 0.635 nan 8.190 nan 0.000 0.462 25 Q N -0.528 119.284 119.800 0.020 0.000 2.172 25 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 25 Q C 2.252 178.278 176.000 0.044 0.000 0.964 25 Q CA 1.286 57.104 55.803 0.026 0.000 0.855 25 Q CB -0.041 28.709 28.738 0.019 0.000 0.918 25 Q HN 0.677 nan 8.270 nan 0.000 0.444 26 E N 0.649 120.877 120.200 0.046 0.000 2.106 26 E HA -0.070 4.280 4.350 0.000 0.000 0.192 26 E C 0.462 177.105 176.600 0.071 0.000 0.984 26 E CA 0.576 57.005 56.400 0.048 0.000 0.806 26 E CB 0.217 29.941 29.700 0.039 0.000 0.750 26 E HN 0.181 nan 8.360 nan 0.000 0.458 30 G N 0.221 109.038 108.800 0.029 0.000 3.314 30 G HA2 0.382 4.342 3.960 0.000 0.000 0.238 30 G HA3 0.382 4.342 3.960 0.000 0.000 0.238 30 G C 0.035 174.902 174.900 -0.055 0.000 1.184 30 G CA 0.633 45.726 45.100 -0.011 0.000 0.806 30 G HN 0.385 nan 8.290 nan 0.000 0.536 31 N N 0.523 119.202 118.700 -0.035 0.000 2.493 31 N HA 0.105 4.845 4.740 0.000 0.000 0.279 31 N C -1.354 174.175 175.510 0.032 0.000 1.082 31 N CA -0.393 52.603 53.050 -0.089 0.000 0.963 31 N CB 2.134 40.400 38.487 -0.368 0.000 1.627 31 N HN 0.031 nan 8.380 nan 0.000 0.499 32 D N 0.508 120.922 120.400 0.024 0.000 2.501 32 D HA 0.090 4.730 4.640 0.000 0.000 0.224 32 D C -0.088 176.255 176.300 0.071 0.000 1.202 32 D CA -0.235 53.799 54.000 0.057 0.000 0.829 32 D CB -0.052 40.769 40.800 0.035 0.000 1.023 32 D HN 0.535 nan 8.370 nan 0.000 0.499 33 D N 1.142 121.593 120.400 0.085 0.000 2.371 33 D HA 0.094 4.734 4.640 0.000 0.000 0.256 33 D C -1.388 175.005 176.300 0.155 0.000 1.193 33 D CA -1.452 52.612 54.000 0.107 0.000 0.881 33 D CB 1.627 42.489 40.800 0.103 0.000 1.143 33 D HN -0.232 nan 8.370 nan 0.000 0.473 34 P HA -0.221 nan 4.420 nan 0.000 0.217 34 P C 0.635 178.024 177.300 0.148 0.000 1.151 34 P CA 1.206 64.374 63.100 0.113 0.000 0.849 34 P CB 0.064 31.817 31.700 0.089 0.000 0.787 35 H N -1.903 117.215 119.070 0.080 0.000 2.333 35 H HA -0.075 4.481 4.556 0.001 0.000 0.302 35 H C 1.793 177.179 175.328 0.096 0.000 1.075 35 H CA 1.382 57.475 56.048 0.075 0.000 1.348 35 H CB -1.022 28.787 29.762 0.079 0.000 1.393 35 H HN 0.027 nan 8.280 nan 0.000 0.509 36 F N 0.778 120.708 119.950 -0.033 0.000 2.134 36 F HA -0.203 4.324 4.527 -0.001 0.000 0.299 36 F C 2.304 178.057 175.800 -0.078 0.000 1.097 36 F CA 1.300 59.249 58.000 -0.086 0.000 1.264 36 F CB -0.004 38.988 39.000 -0.013 0.000 1.001 36 F HN 0.178 nan 8.300 nan 0.000 0.479 37 Q N -0.152 119.690 119.800 0.070 0.000 2.096 37 Q HA -0.167 4.174 4.340 0.000 0.000 0.204 37 Q C 2.222 178.161 176.000 -0.101 0.000 0.982 37 Q CA 2.224 58.024 55.803 -0.005 0.000 0.850 37 Q CB -1.132 27.641 28.738 0.059 0.000 0.901 37 Q HN 0.389 nan 8.270 nan 0.000 0.422 38 T N 0.937 115.435 114.554 -0.095 0.000 2.777 38 T HA -0.081 4.270 4.350 0.000 0.000 0.266 38 T C 1.915 176.508 174.700 -0.178 0.000 1.040 38 T CA 0.973 63.010 62.100 -0.104 0.000 1.141 38 T CB -0.064 68.770 68.868 -0.056 0.000 0.868 38 T HN 0.261 nan 8.240 nan 0.000 0.444 39 R N 0.984 121.308 120.500 -0.293 0.000 2.081 39 R HA 0.052 4.392 4.340 0.000 0.000 0.235 39 R C 2.730 178.833 176.300 -0.328 0.000 1.131 39 R CA 1.321 57.221 56.100 -0.333 0.000 0.960 39 R CB -0.441 29.589 30.300 -0.450 0.000 0.856 39 R HN 0.351 nan 8.270 nan 0.000 0.436 40 A N 0.087 122.643 122.820 -0.441 0.000 2.119 40 A HA -0.068 4.252 4.320 0.000 0.000 0.217 40 A C 1.867 179.329 177.584 -0.203 0.000 1.153 40 A CA 1.327 53.136 52.037 -0.379 0.000 0.692 40 A CB -0.252 18.448 19.000 -0.499 0.000 0.799 40 A HN 0.241 nan 8.150 nan 0.000 0.458 41 T N -0.993 113.462 114.554 -0.164 0.000 3.009 41 T HA -0.005 4.346 4.350 0.000 0.000 0.258 41 T C 1.811 176.458 174.700 -0.088 0.000 1.063 41 T CA 1.187 63.227 62.100 -0.100 0.000 1.139 41 T CB -0.061 68.763 68.868 -0.074 0.000 0.890 41 T HN 0.153 nan 8.240 nan 0.000 0.471 42 V N 1.546 121.398 119.914 -0.104 0.000 2.379 42 V HA -0.050 4.070 4.120 0.000 0.000 0.245 42 V C 2.307 178.354 176.094 -0.078 0.000 1.044 42 V CA 1.330 63.580 62.300 -0.083 0.000 1.036 42 V CB -0.517 31.253 31.823 -0.087 0.000 0.664 42 V HN 0.469 nan 8.190 nan 0.000 0.453 43 I N -0.089 120.421 120.570 -0.100 0.000 2.353 43 I HA -0.203 3.967 4.170 0.000 0.000 0.248 43 I C 2.511 178.591 176.117 -0.063 0.000 1.119 43 I CA 1.518 62.769 61.300 -0.082 0.000 1.417 43 I CB -0.380 37.558 38.000 -0.103 0.000 1.078 43 I HN 0.233 nan 8.210 nan 0.000 0.421 44 K N 1.086 121.445 120.400 -0.069 0.000 2.148 44 K HA -0.241 4.079 4.320 0.000 0.000 0.204 44 K C 2.022 178.601 176.600 -0.034 0.000 1.050 44 K CA 1.513 57.773 56.287 -0.046 0.000 0.942 44 K CB 0.096 32.568 32.500 -0.048 0.000 0.724 44 K HN 0.108 nan 8.250 nan 0.000 0.446 45 E N 0.528 120.704 120.200 -0.040 0.000 2.152 45 E HA -0.139 4.211 4.350 0.000 0.000 0.192 45 E C 1.836 178.418 176.600 -0.030 0.000 0.983 45 E CA 1.287 57.667 56.400 -0.033 0.000 0.818 45 E CB 0.207 29.886 29.700 -0.035 0.000 0.758 45 E HN 0.351 nan 8.360 nan 0.000 0.467 46 Q N -0.587 119.192 119.800 -0.033 0.000 2.062 46 Q HA -0.012 4.328 4.340 0.000 0.000 0.196 46 Q C 2.067 178.054 176.000 -0.022 0.000 0.967 46 Q CA 0.807 56.591 55.803 -0.031 0.000 0.832 46 Q CB 0.080 28.799 28.738 -0.033 0.000 0.899 46 Q HN 0.066 nan 8.270 nan 0.000 0.442 47 R N 0.355 120.846 120.500 -0.015 0.000 2.148 47 R HA 0.004 4.344 4.340 0.000 0.000 0.227 47 R C 1.930 178.235 176.300 0.008 0.000 1.103 47 R CA 1.131 57.232 56.100 0.002 0.000 0.983 47 R CB -0.703 29.598 30.300 0.001 0.000 0.874 47 R HN 0.245 nan 8.270 nan 0.000 0.451 48 A N 1.215 124.034 122.820 -0.002 0.000 1.872 48 A HA -0.103 4.217 4.320 0.000 0.000 0.214 48 A C 2.008 179.591 177.584 -0.001 0.000 1.187 48 A CA 0.986 53.024 52.037 0.001 0.000 0.614 48 A CB -0.277 18.719 19.000 -0.006 0.000 0.826 48 A HN 0.279 nan 8.150 nan 0.000 0.442 49 E N -0.421 119.771 120.200 -0.012 0.000 2.204 49 E HA -0.083 4.267 4.350 0.000 0.000 0.194 49 E C 1.888 178.476 176.600 -0.020 0.000 0.989 49 E CA 0.612 57.001 56.400 -0.018 0.000 0.824 49 E CB -0.157 29.523 29.700 -0.032 0.000 0.756 49 E HN 0.586 nan 8.360 nan 0.000 0.477 50 L N 0.163 121.369 121.223 -0.028 0.000 2.109 50 L HA -0.110 4.230 4.340 0.000 0.000 0.207 50 L C 2.455 179.295 176.870 -0.050 0.000 1.086 50 L CA 0.782 55.581 54.840 -0.067 0.000 0.760 50 L CB -0.232 41.813 42.059 -0.023 0.000 0.910 50 L HN 0.131 nan 8.230 nan 0.000 0.437 51 A N -0.087 122.758 122.820 0.042 0.000 1.902 51 A HA -0.228 4.092 4.320 0.000 0.000 0.217 51 A C 2.259 179.881 177.584 0.062 0.000 1.181 51 A CA 1.605 53.696 52.037 0.090 0.000 0.623 51 A CB -0.295 18.744 19.000 0.065 0.000 0.818 51 A HN 0.289 nan 8.150 nan 0.000 0.443 52 K N -1.444 118.976 120.400 0.032 0.000 2.057 52 K HA -0.193 4.127 4.320 0.000 0.000 0.207 52 K C 2.113 178.742 176.600 0.048 0.000 1.049 52 K CA 1.635 57.938 56.287 0.027 0.000 0.931 52 K CB -0.325 32.183 32.500 0.014 0.000 0.714 52 K HN 0.707 nan 8.250 nan 0.000 0.440 53 H N 0.592 119.616 119.070 -0.077 0.000 2.319 53 H HA -0.130 4.426 4.556 0.001 0.000 0.299 53 H C 1.910 177.219 175.328 -0.032 0.000 1.092 53 H CA 1.883 57.873 56.048 -0.097 0.000 1.302 53 H CB -0.081 29.550 29.762 -0.218 0.000 1.373 53 H HN 0.262 nan 8.280 nan 0.000 0.497 54 H N -0.863 118.150 119.070 -0.096 0.000 2.421 54 H HA -0.060 4.496 4.556 0.000 0.000 0.298 54 H C 2.528 177.807 175.328 -0.081 0.000 1.087 54 H CA 1.359 57.328 56.048 -0.132 0.000 1.330 54 H CB -0.311 29.421 29.762 -0.051 0.000 1.388 54 H HN 0.283 nan 8.280 nan 0.000 0.526 55 V N -0.051 119.914 119.914 0.084 0.000 2.407 55 V HA -0.162 3.958 4.120 0.000 0.000 0.245 55 V C 2.639 178.803 176.094 0.117 0.000 1.041 55 V CA 1.640 63.987 62.300 0.078 0.000 1.040 55 V CB -0.483 31.369 31.823 0.049 0.000 0.671 55 V HN 0.380 nan 8.190 nan 0.000 0.455 56 S N -0.241 115.512 115.700 0.088 0.000 2.382 56 S HA -0.155 4.315 4.470 0.000 0.000 0.228 56 S C 1.971 176.695 174.600 0.208 0.000 1.027 56 S CA 1.774 60.073 58.200 0.165 0.000 0.991 56 S CB -0.143 63.131 63.200 0.124 0.000 0.823 56 S HN 0.311 nan 8.310 nan 0.000 0.469 57 V N 1.715 121.661 119.914 0.054 0.000 2.427 57 V HA -0.065 4.055 4.120 0.000 0.000 0.248 57 V C 2.376 178.507 176.094 0.062 0.000 1.051 57 V CA 1.544 63.868 62.300 0.040 0.000 1.048 57 V CB -0.575 31.210 31.823 -0.063 0.000 0.666 57 V HN 0.472 nan 8.190 nan 0.000 0.456 58 L N -1.640 119.625 121.223 0.071 0.000 2.083 58 L HA -0.217 4.123 4.340 0.000 0.000 0.209 58 L C 2.264 179.235 176.870 0.168 0.000 1.083 58 L CA 2.051 56.880 54.840 -0.019 0.000 0.752 58 L CB -0.423 41.634 42.059 -0.004 0.000 0.899 58 L HN 0.536 nan 8.230 nan 0.000 0.433 59 W N 0.398 121.824 121.300 0.210 0.000 2.418 59 W HA -0.169 4.491 4.660 -0.000 0.000 0.292 59 W C 2.819 179.526 176.519 0.314 0.000 1.213 59 W CA 1.537 59.119 57.345 0.395 0.000 1.283 59 W CB -0.083 29.546 29.460 0.281 0.000 1.119 59 W HN 0.213 nan 8.180 nan 0.000 0.542 60 S N -1.184 114.611 115.700 0.158 0.000 2.387 60 S HA -0.063 4.407 4.470 0.000 0.000 0.221 60 S C 1.290 175.852 174.600 -0.063 0.000 1.041 60 S CA 1.212 59.385 58.200 -0.044 0.000 0.959 60 S CB -0.537 62.700 63.200 0.061 0.000 0.843 60 S HN 0.110 nan 8.310 nan 0.000 0.488 61 D N -0.316 120.041 120.400 -0.071 0.000 2.301 61 D HA 0.168 4.808 4.640 0.000 0.000 0.206 61 D C 1.403 177.470 176.300 -0.388 0.000 0.979 61 D CA 0.599 54.509 54.000 -0.149 0.000 0.874 61 D CB -0.199 40.592 40.800 -0.014 0.000 0.968 61 D HN 0.482 nan 8.370 nan 0.000 0.510 62 Y N 0.749 120.639 120.300 -0.683 0.000 2.217 62 Y HA 0.197 4.747 4.550 0.000 0.000 0.286 62 Y C 0.213 175.837 175.900 -0.460 0.000 1.117 62 Y CA -0.065 57.552 58.100 -0.805 0.000 1.113 62 Y CB -0.403 37.422 38.460 -1.059 0.000 1.053 62 Y HN -0.290 nan 8.280 nan 0.000 0.501 63 F N 4.395 124.049 119.950 -0.494 0.000 2.495 63 F HA 0.021 4.548 4.527 0.000 0.000 0.370 63 F C 0.574 176.106 175.800 -0.447 0.000 1.117 63 F CA -0.237 57.381 58.000 -0.637 0.000 1.060 63 F CB 0.017 38.656 39.000 -0.601 0.000 1.065 63 F HN -0.009 nan 8.300 nan 0.000 0.571 64 K N 4.975 125.360 120.400 -0.026 0.000 2.102 64 K HA 0.182 4.502 4.320 0.000 0.000 0.244 64 K C -1.587 174.932 176.600 -0.135 0.000 1.021 64 K CA -1.773 54.456 56.287 -0.097 0.000 0.913 64 K CB 0.212 32.610 32.500 -0.171 0.000 1.062 64 K HN 0.130 nan 8.250 nan 0.000 0.485 65 P HA -0.138 nan 4.420 nan 0.000 0.217 65 P C -1.409 175.889 177.300 -0.003 0.000 1.148 65 P CA 1.489 64.650 63.100 0.103 0.000 0.834 65 P CB -0.492 31.252 31.700 0.073 0.000 0.783 66 P HA -0.115 nan 4.420 nan 0.000 0.225 66 P C 0.951 178.130 177.300 -0.201 0.000 1.156 66 P CA 1.381 64.363 63.100 -0.196 0.000 0.787 66 P CB -0.340 31.192 31.700 -0.280 0.000 0.802 67 H N -1.322 117.631 119.070 -0.194 0.000 2.423 67 H HA 0.030 4.586 4.556 0.000 0.000 0.297 67 H C 1.682 176.897 175.328 -0.188 0.000 1.075 67 H CA 0.983 56.902 56.048 -0.215 0.000 1.342 67 H CB -0.596 28.919 29.762 -0.411 0.000 1.395 67 H HN 0.147 nan 8.280 nan 0.000 0.530 68 F N 0.091 120.094 119.950 0.087 0.000 2.367 68 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 68 F C 2.223 178.065 175.800 0.070 0.000 1.094 68 F CA 0.444 58.459 58.000 0.025 0.000 1.409 68 F CB 0.294 39.294 39.000 0.000 0.000 1.064 68 F HN 0.082 nan 8.300 nan 0.000 0.528 69 E N 0.447 120.763 120.200 0.193 0.000 2.285 69 E HA -0.129 4.221 4.350 0.000 0.000 0.194 69 E C 2.007 178.621 176.600 0.024 0.000 0.997 69 E CA 0.682 57.141 56.400 0.099 0.000 0.845 69 E CB 0.092 29.819 29.700 0.046 0.000 0.782 69 E HN 0.195 nan 8.360 nan 0.000 0.491 70 K N -0.922 119.467 120.400 -0.018 0.000 2.166 70 K HA 0.010 4.330 4.320 0.000 0.000 0.201 70 K C -0.414 175.985 176.600 -0.336 0.000 1.052 70 K CA 0.563 56.721 56.287 -0.215 0.000 0.969 70 K CB 0.357 32.679 32.500 -0.296 0.000 0.761 70 K HN 0.044 nan 8.250 nan 0.000 0.459 71 Y N 0.756 121.068 120.300 0.020 0.000 2.749 71 Y HA 0.260 4.810 4.550 0.000 0.000 0.343 71 Y C -2.009 173.933 175.900 0.070 0.000 1.015 71 Y CA -2.417 55.696 58.100 0.021 0.000 1.270 71 Y CB 1.504 39.944 38.460 -0.033 0.000 1.097 71 Y HN 0.082 nan 8.280 nan 0.000 0.571 72 P HA -0.188 nan 4.420 nan 0.000 0.225 72 P C 0.864 178.282 177.300 0.197 0.000 1.148 72 P CA 1.387 64.605 63.100 0.196 0.000 0.779 72 P CB 0.534 32.310 31.700 0.127 0.000 0.780 73 E N 0.003 120.305 120.200 0.170 0.000 2.489 73 E HA -0.040 4.311 4.350 0.000 0.000 0.193 73 E C 1.792 178.465 176.600 0.122 0.000 1.057 73 E CA -0.025 56.456 56.400 0.136 0.000 0.866 73 E CB -0.934 28.834 29.700 0.113 0.000 0.916 73 E HN 0.119 nan 8.360 nan 0.000 0.500 74 L N 1.851 123.151 121.223 0.129 0.000 2.042 74 L HA -0.178 4.162 4.340 0.000 0.000 0.210 74 L C 2.314 179.228 176.870 0.073 0.000 1.076 74 L CA 1.855 56.723 54.840 0.046 0.000 0.749 74 L CB -0.830 41.211 42.059 -0.031 0.000 0.893 74 L HN 0.167 nan 8.230 nan 0.000 0.432 75 H N -1.001 118.164 119.070 0.160 0.000 2.289 75 H HA -0.215 4.341 4.556 0.000 0.000 0.296 75 H C 2.170 177.415 175.328 -0.139 0.000 1.091 75 H CA 2.081 58.162 56.048 0.055 0.000 1.274 75 H CB -0.111 29.677 29.762 0.044 0.000 1.364 75 H HN 0.404 nan 8.280 nan 0.000 0.490 76 Q N 0.624 120.461 119.800 0.062 0.000 2.230 76 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 76 Q C 2.273 178.222 176.000 -0.086 0.000 0.963 76 Q CA 0.505 56.287 55.803 -0.035 0.000 0.866 76 Q CB -0.246 28.496 28.738 0.006 0.000 0.931 76 Q HN 0.284 nan 8.270 nan 0.000 0.452 77 L N -0.886 120.310 121.223 -0.045 0.000 2.027 77 L HA -0.076 4.264 4.340 0.000 0.000 0.206 77 L C 1.945 178.720 176.870 -0.159 0.000 1.074 77 L CA 1.514 56.326 54.840 -0.046 0.000 0.745 77 L CB -0.722 41.357 42.059 0.034 0.000 0.898 77 L HN 0.112 nan 8.230 nan 0.000 0.433 78 V N 0.493 120.297 119.914 -0.183 0.000 2.407 78 V HA -0.296 3.824 4.120 0.000 0.000 0.248 78 V C 2.530 178.413 176.094 -0.352 0.000 1.055 78 V CA 2.006 64.148 62.300 -0.263 0.000 1.049 78 V CB -1.055 30.528 31.823 -0.400 0.000 0.662 78 V HN 0.627 nan 8.190 nan 0.000 0.455 79 N N 0.195 118.667 118.700 -0.379 0.000 2.106 79 N HA -0.181 4.559 4.740 0.000 0.000 0.188 79 N C 1.497 176.825 175.510 -0.304 0.000 1.029 79 N CA 1.633 54.481 53.050 -0.337 0.000 0.848 79 N CB -0.060 38.256 38.487 -0.284 0.000 1.007 79 N HN 0.446 nan 8.380 nan 0.000 0.423 80 D N -0.261 119.924 120.400 -0.357 0.000 2.219 80 D HA -0.062 4.579 4.640 0.000 0.000 0.205 80 D C 1.525 177.364 176.300 -0.769 0.000 0.970 80 D CA 0.892 54.581 54.000 -0.518 0.000 0.851 80 D CB -0.259 40.194 40.800 -0.579 0.000 0.943 80 D HN 0.301 nan 8.370 nan 0.000 0.488 81 T N 0.944 115.115 114.554 -0.639 0.000 2.812 81 T HA 0.000 4.350 4.350 0.000 0.000 0.264 81 T C 2.229 176.792 174.700 -0.227 0.000 1.042 81 T CA 0.392 62.236 62.100 -0.427 0.000 1.140 81 T CB -0.051 68.708 68.868 -0.182 0.000 0.870 81 T HN 0.116 nan 8.240 nan 0.000 0.445 82 L N 0.412 121.510 121.223 -0.209 0.000 2.093 82 L HA -0.033 4.307 4.340 0.000 0.000 0.208 82 L C 2.639 179.435 176.870 -0.123 0.000 1.085 82 L CA 1.265 56.023 54.840 -0.137 0.000 0.755 82 L CB -0.388 41.584 42.059 -0.145 0.000 0.904 82 L HN 0.186 nan 8.230 nan 0.000 0.435 83 K N 0.151 120.454 120.400 -0.163 0.000 2.155 83 K HA 0.028 4.348 4.320 0.000 0.000 0.203 83 K C 1.160 177.707 176.600 -0.090 0.000 1.052 83 K CA 0.597 56.810 56.287 -0.122 0.000 0.948 83 K CB -0.034 32.385 32.500 -0.135 0.000 0.728 83 K HN 0.236 nan 8.250 nan 0.000 0.448 87 A N 1.665 124.480 122.820 -0.008 0.000 1.929 87 A HA 0.497 4.818 4.320 0.000 0.000 0.216 87 A C 2.144 179.732 177.584 0.006 0.000 1.176 87 A CA 1.660 53.697 52.037 0.001 0.000 0.628 87 A CB -0.791 18.215 19.000 0.010 0.000 0.816 87 A HN 0.639 nan 8.150 nan 0.000 0.444 88 A N -0.174 122.653 122.820 0.010 0.000 1.929 88 A HA -0.097 4.223 4.320 0.000 0.000 0.216 88 A C 2.113 179.699 177.584 0.003 0.000 1.176 88 A CA 1.696 53.740 52.037 0.012 0.000 0.628 88 A CB -0.390 18.622 19.000 0.020 0.000 0.816 88 A HN 0.455 nan 8.150 nan 0.000 0.444 89 K N -0.378 120.020 120.400 -0.002 0.000 2.209 89 K HA -0.118 4.202 4.320 0.000 0.000 0.204 89 K C 1.627 178.220 176.600 -0.010 0.000 1.048 89 K CA 1.394 57.676 56.287 -0.009 0.000 0.940 89 K CB -0.330 32.163 32.500 -0.012 0.000 0.729 89 K HN 0.425 nan 8.250 nan 0.000 0.451 90 G N -0.102 108.694 108.800 -0.007 0.000 2.986 90 G HA2 0.003 3.963 3.960 0.000 0.000 0.213 90 G HA3 0.003 3.963 3.960 0.000 0.000 0.213 90 G C 0.187 175.086 174.900 -0.003 0.000 1.156 90 G CA -0.186 44.910 45.100 -0.006 0.000 0.763 90 G HN 0.207 nan 8.290 nan 0.000 0.547 91 S N -0.942 114.759 115.700 0.000 0.000 2.607 91 S HA 0.526 4.996 4.470 0.000 0.000 0.303 91 S C 0.613 175.215 174.600 0.004 0.000 1.086 91 S CA -0.695 57.508 58.200 0.004 0.000 0.995 91 S CB 1.708 64.913 63.200 0.009 0.000 1.084 91 S HN 0.099 nan 8.310 nan 0.000 0.507 92 K N 0.751 121.155 120.400 0.008 0.000 2.358 92 K HA 0.145 4.465 4.320 0.000 0.000 0.200 92 K C -0.618 175.992 176.600 0.016 0.000 1.030 92 K CA -0.062 56.232 56.287 0.012 0.000 1.097 92 K CB 0.215 32.725 32.500 0.015 0.000 0.862 92 K HN 0.516 nan 8.250 nan 0.000 0.534 93 D N 1.508 121.917 120.400 0.015 0.000 2.317 93 D HA 0.063 4.704 4.640 0.000 0.000 0.252 93 D C -1.981 174.330 176.300 0.018 0.000 1.174 93 D CA -2.271 51.739 54.000 0.016 0.000 0.866 93 D CB 1.629 42.438 40.800 0.015 0.000 1.127 93 D HN -0.173 nan 8.370 nan 0.000 0.467 94 P HA -0.022 nan 4.420 nan 0.000 0.223 94 P C 0.740 178.050 177.300 0.018 0.000 1.151 94 P CA 0.833 63.945 63.100 0.019 0.000 0.787 94 P CB 0.235 31.947 31.700 0.019 0.000 0.788 95 A N -0.293 122.537 122.820 0.016 0.000 2.015 95 A HA -0.154 4.167 4.320 0.000 0.000 0.219 95 A C 2.151 179.747 177.584 0.021 0.000 1.163 95 A CA 2.194 54.240 52.037 0.015 0.000 0.646 95 A CB -1.801 17.206 19.000 0.011 0.000 0.806 95 A HN 0.320 nan 8.150 nan 0.000 0.448 96 T N -3.222 111.347 114.554 0.025 0.000 2.942 96 T HA 0.087 4.437 4.350 0.000 0.000 0.265 96 T C 1.832 176.558 174.700 0.042 0.000 1.062 96 T CA 1.323 63.444 62.100 0.035 0.000 1.139 96 T CB -0.551 68.334 68.868 0.029 0.000 0.883 96 T HN 0.338 nan 8.240 nan 0.000 0.468 97 G N 0.710 109.530 108.800 0.032 0.000 2.421 97 G HA2 -0.107 3.853 3.960 0.000 0.000 0.217 97 G HA3 -0.107 3.853 3.960 0.000 0.000 0.217 97 G C 1.623 176.546 174.900 0.037 0.000 1.143 97 G CA 0.609 45.729 45.100 0.034 0.000 0.784 97 G HN 0.513 nan 8.290 nan 0.000 0.541 98 Q N 0.574 120.391 119.800 0.029 0.000 2.245 98 Q HA 0.127 4.467 4.340 0.000 0.000 0.201 98 Q C 2.254 178.267 176.000 0.020 0.000 0.955 98 Q CA 1.179 56.995 55.803 0.021 0.000 0.870 98 Q CB -0.224 28.520 28.738 0.010 0.000 0.945 98 Q HN 0.489 nan 8.270 nan 0.000 0.461 99 K N -0.850 119.571 120.400 0.035 0.000 2.097 99 K HA -0.032 4.288 4.320 0.000 0.000 0.205 99 K C 1.752 178.436 176.600 0.140 0.000 1.050 99 K CA 1.037 57.349 56.287 0.041 0.000 0.938 99 K CB -0.141 32.404 32.500 0.076 0.000 0.718 99 K HN 0.244 nan 8.250 nan 0.000 0.442 100 A N 1.070 123.980 122.820 0.149 0.000 1.930 100 A HA -0.072 4.248 4.320 0.000 0.000 0.217 100 A C 2.031 179.699 177.584 0.140 0.000 1.175 100 A CA 0.952 53.092 52.037 0.171 0.000 0.627 100 A CB -0.400 18.657 19.000 0.094 0.000 0.815 100 A HN 0.282 nan 8.150 nan 0.000 0.443 101 L N -0.628 120.645 121.223 0.084 0.000 2.109 101 L HA -0.141 4.199 4.340 0.000 0.000 0.207 101 L C 1.912 178.814 176.870 0.053 0.000 1.086 101 L CA 1.180 56.056 54.840 0.060 0.000 0.760 101 L CB -0.455 41.626 42.059 0.037 0.000 0.910 101 L HN 0.282 nan 8.230 nan 0.000 0.437 102 D N -0.777 119.635 120.400 0.020 0.000 2.144 102 D HA -0.199 4.442 4.640 0.000 0.000 0.199 102 D C 2.009 178.289 176.300 -0.033 0.000 0.984 102 D CA 1.400 55.375 54.000 -0.043 0.000 0.834 102 D CB -0.091 40.628 40.800 -0.135 0.000 0.955 102 D HN 0.350 nan 8.370 nan 0.000 0.465 103 Y N 0.279 120.586 120.300 0.012 0.000 2.373 103 Y HA 0.020 4.570 4.550 0.000 0.000 0.293 103 Y C 2.320 178.229 175.900 0.014 0.000 1.129 103 Y CA 0.238 58.344 58.100 0.009 0.000 1.226 103 Y CB 0.163 38.623 38.460 0.001 0.000 1.000 103 Y HN -0.076 nan 8.280 nan 0.000 0.549 104 I N -0.983 119.691 120.570 0.174 0.000 2.617 104 I HA -0.205 3.965 4.170 0.000 0.000 0.256 104 I C 2.448 178.619 176.117 0.090 0.000 1.167 104 I CA 0.774 62.138 61.300 0.107 0.000 1.469 104 I CB -0.251 37.792 38.000 0.072 0.000 1.098 104 I HN 0.142 nan 8.210 nan 0.000 0.436 105 A N 0.165 123.035 122.820 0.082 0.000 1.969 105 A HA -0.210 4.110 4.320 0.000 0.000 0.218 105 A C 2.234 179.871 177.584 0.088 0.000 1.169 105 A CA 1.295 53.377 52.037 0.076 0.000 0.635 105 A CB -0.398 18.631 19.000 0.049 0.000 0.810 105 A HN 0.434 nan 8.150 nan 0.000 0.445 106 Q N -0.596 119.256 119.800 0.087 0.000 2.123 106 Q HA -0.042 4.298 4.340 0.000 0.000 0.199 106 Q C 1.955 178.006 176.000 0.085 0.000 0.966 106 Q CA 1.351 57.205 55.803 0.083 0.000 0.845 106 Q CB -0.233 28.562 28.738 0.095 0.000 0.907 106 Q HN 0.754 nan 8.270 nan 0.000 0.439 107 I N 0.785 121.417 120.570 0.105 0.000 2.353 107 I HA -0.227 3.943 4.170 0.000 0.000 0.248 107 I C 2.228 178.444 176.117 0.165 0.000 1.119 107 I CA 0.948 62.324 61.300 0.126 0.000 1.417 107 I CB -0.307 37.783 38.000 0.150 0.000 1.078 107 I HN 0.244 nan 8.210 nan 0.000 0.421 108 D N 1.464 121.942 120.400 0.130 0.000 2.144 108 D HA -0.238 4.402 4.640 0.000 0.000 0.199 108 D C 2.119 178.598 176.300 0.298 0.000 0.984 108 D CA 1.243 55.340 54.000 0.163 0.000 0.834 108 D CB 0.210 41.111 40.800 0.168 0.000 0.955 108 D HN 0.259 nan 8.370 nan 0.000 0.465 109 K N 0.279 120.811 120.400 0.220 0.000 2.057 109 K HA -0.082 4.238 4.320 0.000 0.000 0.206 109 K C 2.390 179.089 176.600 0.165 0.000 1.050 109 K CA 0.787 57.201 56.287 0.210 0.000 0.935 109 K CB -0.012 32.568 32.500 0.133 0.000 0.715 109 K HN 0.140 nan 8.250 nan 0.000 0.439 110 I N 0.309 120.913 120.570 0.055 0.000 2.439 110 I HA -0.192 3.979 4.170 0.000 0.000 0.251 110 I C 2.060 178.167 176.117 -0.017 0.000 1.139 110 I CA 0.664 61.867 61.300 -0.162 0.000 1.438 110 I CB -0.207 37.524 38.000 -0.448 0.000 1.085 110 I HN 0.161 nan 8.210 nan 0.000 0.427 111 F N 0.984 120.926 119.950 -0.013 0.000 2.102 111 F HA -0.237 4.291 4.527 0.001 0.000 0.298 111 F C 1.964 177.605 175.800 -0.265 0.000 1.105 111 F CA 1.681 59.588 58.000 -0.154 0.000 1.239 111 F CB -0.419 38.310 39.000 -0.451 0.000 0.991 111 F HN -0.017 nan 8.300 nan 0.000 0.474 112 W N 0.729 122.119 121.300 0.149 0.000 2.595 112 W HA 0.005 4.665 4.660 -0.000 0.000 0.257 112 W C 1.924 178.453 176.519 0.016 0.000 1.267 112 W CA 0.631 58.007 57.345 0.052 0.000 1.300 112 W CB -0.352 29.189 29.460 0.134 0.000 1.120 112 W HN 0.036 nan 8.180 nan 0.000 0.618 113 E N -0.432 119.890 120.200 0.203 0.000 2.494 113 E HA -0.061 4.289 4.350 0.000 0.000 0.193 113 E C 1.642 178.350 176.600 0.181 0.000 1.074 113 E CA 1.086 57.605 56.400 0.198 0.000 0.867 113 E CB 0.045 29.886 29.700 0.234 0.000 0.924 113 E HN 0.226 nan 8.360 nan 0.000 0.502 114 T N -3.004 111.592 114.554 0.071 0.000 3.040 114 T HA 0.189 4.539 4.350 0.000 0.000 0.266 114 T C 1.397 176.109 174.700 0.020 0.000 1.005 114 T CA -0.435 61.710 62.100 0.074 0.000 0.906 114 T CB 0.366 69.220 68.868 -0.024 0.000 1.082 114 T HN -0.150 nan 8.240 nan 0.000 0.531 115 K N 0.937 121.334 120.400 -0.005 0.000 2.360 115 K HA 0.345 4.665 4.320 0.000 0.000 0.196 115 K C 0.645 177.313 176.600 0.113 0.000 1.049 115 K CA 0.120 56.429 56.287 0.036 0.000 1.049 115 K CB 0.688 33.222 32.500 0.055 0.000 0.881 115 K HN 0.439 nan 8.250 nan 0.000 0.542 116 K N 0.000 120.474 120.400 0.123 0.000 2.780 116 K HA 0.000 4.320 4.320 0.000 0.000 0.191 116 K CA 0.000 56.352 56.287 0.108 0.000 0.838 116 K CB 0.000 32.569 32.500 0.115 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543