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 3kjk_1_H DATA FIRST_RESID 2 DATA SEQUENCE DIRYFGTTPR YSEAVGANGL IFLSGXVPEN GETAAEQTAD VLAQIDRWLA DATA SEQUENCE ECGSDKAHVL DAVIYLRDXG DYAEXNGVWD AWVAAGRTPA RACVEARLAR DATA SEQUENCE PEWRVEIKIT AVKRD 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.275 176.300 -0.042 0.000 2.045 2 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 2 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 3 I N 1.630 122.146 120.570 -0.091 0.000 2.354 3 I HA 0.496 4.666 4.170 -0.001 0.000 0.292 3 I C 0.004 175.929 176.117 -0.320 0.000 0.989 3 I CA -0.635 60.524 61.300 -0.235 0.000 1.188 3 I CB 1.176 38.975 38.000 -0.336 0.000 1.342 3 I HN -0.003 nan 8.210 nan 0.000 0.457 4 R N 5.439 125.731 120.500 -0.346 0.000 2.562 4 R HA 0.561 4.901 4.340 -0.001 0.000 0.298 4 R C -1.581 174.378 176.300 -0.569 0.000 0.961 4 R CA -0.951 54.916 56.100 -0.389 0.000 0.881 4 R CB 2.014 32.149 30.300 -0.276 0.000 1.159 4 R HN 0.438 nan 8.270 nan 0.000 0.450 5 Y N 1.802 121.888 120.300 -0.357 0.000 2.387 5 Y HA 0.448 4.998 4.550 -0.000 0.000 0.336 5 Y C -0.272 175.349 175.900 -0.464 0.000 1.067 5 Y CA -0.666 57.286 58.100 -0.247 0.000 1.114 5 Y CB 1.286 39.671 38.460 -0.126 0.000 1.208 5 Y HN 0.378 nan 8.280 nan 0.000 0.458 6 F N 0.177 120.207 119.950 0.133 0.000 2.529 6 F HA 0.556 5.083 4.527 -0.000 0.000 0.320 6 F C 0.677 176.437 175.800 -0.066 0.000 1.118 6 F CA -1.294 56.766 58.000 0.099 0.000 0.915 6 F CB 2.172 41.256 39.000 0.140 0.000 1.161 6 F HN 0.707 nan 8.300 nan 0.000 0.445 7 G N 1.762 110.684 108.800 0.204 0.000 2.314 7 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.292 7 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.292 7 G C -0.088 174.767 174.900 -0.075 0.000 1.059 7 G CA -0.010 45.136 45.100 0.078 0.000 0.982 7 G HN 0.694 nan 8.290 nan 0.000 0.505 8 T N 1.119 115.646 114.554 -0.044 0.000 2.853 8 T HA 0.501 4.851 4.350 -0.001 0.000 0.298 8 T C 1.064 175.655 174.700 -0.181 0.000 0.978 8 T CA 0.791 62.817 62.100 -0.124 0.000 1.152 8 T CB 1.142 69.940 68.868 -0.116 0.000 0.914 8 T HN 1.039 nan 8.240 nan 0.000 0.539 9 T N 0.814 115.185 114.554 -0.304 0.000 2.927 9 T HA 0.500 4.849 4.350 -0.001 0.000 0.286 9 T C -1.964 172.611 174.700 -0.209 0.000 1.040 9 T CA -2.079 59.847 62.100 -0.289 0.000 1.010 9 T CB 1.153 69.731 68.868 -0.483 0.000 1.177 9 T HN 0.138 nan 8.240 nan 0.000 0.546 10 P HA 0.128 nan 4.420 nan 0.000 0.225 10 P C 1.262 178.527 177.300 -0.059 0.000 1.148 10 P CA 0.567 63.614 63.100 -0.088 0.000 0.779 10 P CB 0.149 31.817 31.700 -0.054 0.000 0.780 11 R N -1.268 119.198 120.500 -0.057 0.000 2.167 11 R HA 0.093 4.432 4.340 -0.001 0.000 0.201 11 R C 0.088 176.483 176.300 0.159 0.000 1.024 11 R CA 0.458 56.605 56.100 0.078 0.000 1.053 11 R CB 0.416 30.842 30.300 0.211 0.000 0.987 11 R HN 0.207 nan 8.270 nan 0.000 0.493 12 Y N -3.601 116.688 120.300 -0.020 0.000 2.713 12 Y HA 0.576 5.126 4.550 -0.001 0.000 0.335 12 Y C -1.549 174.336 175.900 -0.025 0.000 1.222 12 Y CA -1.331 56.758 58.100 -0.018 0.000 1.061 12 Y CB 1.001 39.453 38.460 -0.012 0.000 1.314 12 Y HN -0.282 nan 8.280 nan 0.000 0.453 13 S N 1.640 117.422 115.700 0.136 0.000 2.472 13 S HA 0.233 4.702 4.470 -0.001 0.000 0.303 13 S C 0.431 175.096 174.600 0.107 0.000 1.099 13 S CA -0.809 57.418 58.200 0.045 0.000 1.077 13 S CB 1.539 64.833 63.200 0.157 0.000 1.031 13 S HN 0.732 nan 8.310 nan 0.000 0.487 14 E N 1.426 121.541 120.200 -0.143 0.000 2.118 14 E HA -0.090 4.259 4.350 -0.001 0.000 0.195 14 E C 0.637 176.986 176.600 -0.417 0.000 0.992 14 E CA 0.822 56.962 56.400 -0.434 0.000 0.804 14 E CB 0.082 28.992 29.700 -1.317 0.000 0.741 14 E HN 0.635 nan 8.360 nan 0.000 0.458 15 A N 0.147 122.833 122.820 -0.223 0.000 2.515 15 A HA 0.562 4.882 4.320 -0.001 0.000 0.298 15 A C -0.988 176.761 177.584 0.275 0.000 1.059 15 A CA -0.605 51.447 52.037 0.025 0.000 0.698 15 A CB 2.091 21.062 19.000 -0.049 0.000 1.289 15 A HN -0.060 nan 8.150 nan 0.000 0.404 16 V N 0.803 120.876 119.914 0.265 0.000 2.656 16 V HA 0.777 4.896 4.120 -0.001 0.000 0.307 16 V C 0.554 176.810 176.094 0.270 0.000 1.051 16 V CA -0.037 62.397 62.300 0.223 0.000 0.893 16 V CB 2.029 33.913 31.823 0.102 0.000 0.999 16 V HN 1.355 nan 8.190 nan 0.000 0.426 17 G N 2.392 111.328 108.800 0.227 0.000 2.448 17 G HA2 0.800 4.760 3.960 -0.001 0.000 0.324 17 G HA3 0.800 4.760 3.960 -0.001 0.000 0.324 17 G C -0.902 174.060 174.900 0.103 0.000 1.203 17 G CA -0.399 44.837 45.100 0.227 0.000 0.954 17 G HN 1.221 nan 8.290 nan 0.000 0.480 18 A N 1.928 124.829 122.820 0.136 0.000 2.442 18 A HA 0.604 4.924 4.320 -0.001 0.000 0.284 18 A C 0.132 177.770 177.584 0.090 0.000 1.058 18 A CA -0.756 51.333 52.037 0.086 0.000 0.738 18 A CB 0.630 19.683 19.000 0.089 0.000 1.242 18 A HN 0.934 nan 8.150 nan 0.000 0.421 19 N N 1.101 119.836 118.700 0.059 0.000 2.707 19 N HA -0.201 4.538 4.740 -0.001 0.000 0.253 19 N C 1.242 176.783 175.510 0.052 0.000 0.998 19 N CA 2.988 56.069 53.050 0.050 0.000 0.751 19 N CB -0.733 37.781 38.487 0.045 0.000 0.920 19 N HN 2.223 nan 8.380 nan 0.000 0.539 20 G N -2.346 106.487 108.800 0.054 0.000 2.284 20 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.230 20 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.230 20 G C 0.189 175.108 174.900 0.031 0.000 1.021 20 G CA 0.225 45.349 45.100 0.041 0.000 0.619 20 G HN 0.419 nan 8.290 nan 0.000 0.510 21 L N 1.026 122.276 121.223 0.044 0.000 2.436 21 L HA 0.643 4.982 4.340 -0.001 0.000 0.265 21 L C 0.415 177.289 176.870 0.006 0.000 1.168 21 L CA -0.320 54.517 54.840 -0.005 0.000 0.815 21 L CB 1.038 43.122 42.059 0.040 0.000 1.109 21 L HN 0.200 nan 8.230 nan 0.000 0.462 22 I N 2.009 122.493 120.570 -0.144 0.000 2.499 22 I HA 0.300 4.469 4.170 -0.001 0.000 0.288 22 I C -1.085 174.885 176.117 -0.245 0.000 1.048 22 I CA -0.170 61.090 61.300 -0.067 0.000 1.062 22 I CB 1.781 39.748 38.000 -0.056 0.000 1.238 22 I HN 0.260 nan 8.210 nan 0.000 0.426 23 F N 6.297 126.269 119.950 0.038 0.000 2.426 23 F HA 0.526 5.053 4.527 -0.001 0.000 0.348 23 F C -0.096 175.721 175.800 0.028 0.000 1.124 23 F CA -0.609 57.414 58.000 0.039 0.000 1.008 23 F CB 1.212 40.236 39.000 0.040 0.000 1.139 23 F HN 0.095 nan 8.300 nan 0.000 0.452 24 L N 2.456 123.765 121.223 0.144 0.000 2.334 24 L HA 0.408 4.747 4.340 -0.001 0.000 0.277 24 L C 0.553 177.467 176.870 0.074 0.000 1.075 24 L CA -0.664 54.218 54.840 0.072 0.000 0.804 24 L CB 1.450 43.541 42.059 0.053 0.000 1.174 24 L HN 0.578 nan 8.230 nan 0.000 0.438 25 S N 0.830 116.536 115.700 0.009 0.000 2.572 25 S HA 0.157 4.627 4.470 -0.001 0.000 0.267 25 S C 0.624 175.204 174.600 -0.033 0.000 1.361 25 S CA -0.143 58.041 58.200 -0.026 0.000 1.009 25 S CB 0.931 64.082 63.200 -0.082 0.000 0.888 25 S HN 0.786 nan 8.310 nan 0.000 0.553 29 P HA 0.425 nan 4.420 nan 0.000 0.271 29 P C -0.023 177.100 177.300 -0.295 0.000 1.216 29 P CA 0.258 63.141 63.100 -0.361 0.000 0.771 29 P CB 0.697 32.258 31.700 -0.231 0.000 0.864 30 E N 0.805 120.932 120.200 -0.122 0.000 2.413 30 E HA 0.116 4.465 4.350 -0.001 0.000 0.203 30 E C 0.163 176.776 176.600 0.021 0.000 0.957 30 E CA 0.221 56.608 56.400 -0.023 0.000 0.950 30 E CB 0.326 30.023 29.700 -0.006 0.000 0.957 30 E HN 0.471 nan 8.360 nan 0.000 0.497 31 N N -0.191 118.510 118.700 0.002 0.000 2.571 31 N HA 0.453 5.193 4.740 -0.001 0.000 0.273 31 N C -0.302 175.219 175.510 0.018 0.000 1.340 31 N CA 0.180 53.242 53.050 0.019 0.000 0.789 31 N CB 2.163 40.656 38.487 0.010 0.000 1.514 31 N HN 0.133 nan 8.380 nan 0.000 0.499 32 G N 0.377 109.194 108.800 0.028 0.000 2.699 32 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.686 32 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.686 32 G C 0.099 175.027 174.900 0.046 0.000 1.301 32 G CA 0.374 45.490 45.100 0.028 0.000 0.816 32 G HN 0.699 nan 8.290 nan 0.000 0.595 33 E N -1.039 119.186 120.200 0.042 0.000 2.357 33 E HA 0.242 4.591 4.350 -0.001 0.000 0.202 33 E C 1.800 178.428 176.600 0.048 0.000 0.855 33 E CA 1.491 57.921 56.400 0.050 0.000 1.048 33 E CB 0.174 29.898 29.700 0.040 0.000 1.037 33 E HN 1.252 nan 8.360 nan 0.000 0.499 34 T N -1.708 112.867 114.554 0.036 0.000 2.788 34 T HA 0.542 4.892 4.350 -0.001 0.000 0.287 34 T C 1.355 176.074 174.700 0.032 0.000 1.007 34 T CA -0.098 62.022 62.100 0.033 0.000 1.005 34 T CB 1.408 70.291 68.868 0.025 0.000 1.012 34 T HN 0.187 nan 8.240 nan 0.000 0.530 35 A N 1.088 123.927 122.820 0.031 0.000 1.902 35 A HA 0.161 4.481 4.320 -0.001 0.000 0.217 35 A C 2.682 180.275 177.584 0.015 0.000 1.181 35 A CA 1.960 54.014 52.037 0.028 0.000 0.623 35 A CB -1.615 17.404 19.000 0.030 0.000 0.818 35 A HN 1.265 nan 8.150 nan 0.000 0.443 36 A N -0.141 122.688 122.820 0.014 0.000 1.883 36 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 36 A C 1.926 179.511 177.584 0.003 0.000 1.186 36 A CA 1.808 53.851 52.037 0.010 0.000 0.624 36 A CB -0.615 18.393 19.000 0.013 0.000 0.822 36 A HN 0.635 nan 8.150 nan 0.000 0.444 37 E N -0.536 119.667 120.200 0.006 0.000 2.106 37 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 37 E C 2.334 178.928 176.600 -0.010 0.000 0.984 37 E CA 1.346 57.747 56.400 0.001 0.000 0.806 37 E CB -0.163 29.543 29.700 0.010 0.000 0.750 37 E HN 0.719 nan 8.360 nan 0.000 0.458 38 Q N -0.082 119.714 119.800 -0.007 0.000 2.083 38 Q HA -0.088 4.251 4.340 -0.001 0.000 0.198 38 Q C 2.251 178.220 176.000 -0.051 0.000 0.969 38 Q CA 1.510 57.298 55.803 -0.024 0.000 0.838 38 Q CB 0.017 28.753 28.738 -0.003 0.000 0.900 38 Q HN 0.241 nan 8.270 nan 0.000 0.436 39 T N 1.251 115.781 114.554 -0.040 0.000 2.720 39 T HA -0.197 4.152 4.350 -0.001 0.000 0.268 39 T C 1.945 176.583 174.700 -0.103 0.000 1.037 39 T CA 1.341 63.406 62.100 -0.059 0.000 1.144 39 T CB -0.328 68.527 68.868 -0.021 0.000 0.864 39 T HN 0.389 nan 8.240 nan 0.000 0.444 40 A N 1.485 124.260 122.820 -0.075 0.000 1.908 40 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 40 A C 2.092 179.618 177.584 -0.098 0.000 1.181 40 A CA 2.198 54.184 52.037 -0.085 0.000 0.627 40 A CB -0.878 18.100 19.000 -0.036 0.000 0.818 40 A HN 0.576 nan 8.150 nan 0.000 0.445 41 D N -1.025 119.329 120.400 -0.077 0.000 2.144 41 D HA -0.090 4.549 4.640 -0.001 0.000 0.200 41 D C 1.726 177.969 176.300 -0.096 0.000 0.978 41 D CA 1.300 55.257 54.000 -0.071 0.000 0.833 41 D CB 0.023 40.789 40.800 -0.057 0.000 0.961 41 D HN 0.137 nan 8.370 nan 0.000 0.470 42 V N 0.372 120.212 119.914 -0.124 0.000 2.307 42 V HA -0.182 3.937 4.120 -0.001 0.000 0.245 42 V C 2.507 178.493 176.094 -0.181 0.000 1.045 42 V CA 1.246 63.465 62.300 -0.135 0.000 1.024 42 V CB -0.443 31.300 31.823 -0.133 0.000 0.651 42 V HN 0.326 nan 8.190 nan 0.000 0.449 43 L N 0.120 121.150 121.223 -0.323 0.000 2.131 43 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 43 L C 2.678 179.358 176.870 -0.317 0.000 1.092 43 L CA 1.416 55.882 54.840 -0.624 0.000 0.759 43 L CB -0.801 40.524 42.059 -1.223 0.000 0.903 43 L HN 0.355 nan 8.230 nan 0.000 0.435 44 A N -0.416 122.305 122.820 -0.165 0.000 1.933 44 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 44 A C 2.258 179.833 177.584 -0.014 0.000 1.175 44 A CA 1.408 53.422 52.037 -0.039 0.000 0.628 44 A CB -0.369 18.610 19.000 -0.035 0.000 0.814 44 A HN 0.468 nan 8.150 nan 0.000 0.444 45 Q N -0.620 119.172 119.800 -0.014 0.000 2.079 45 Q HA -0.080 4.260 4.340 -0.001 0.000 0.200 45 Q C 2.018 178.107 176.000 0.149 0.000 0.974 45 Q CA 1.391 57.228 55.803 0.057 0.000 0.840 45 Q CB -0.297 28.505 28.738 0.107 0.000 0.898 45 Q HN 0.734 nan 8.270 nan 0.000 0.430 46 I N 1.121 121.755 120.570 0.108 0.000 2.163 46 I HA -0.306 3.863 4.170 -0.001 0.000 0.243 46 I C 1.716 177.958 176.117 0.207 0.000 1.085 46 I CA 1.135 62.535 61.300 0.166 0.000 1.347 46 I CB -0.254 37.789 38.000 0.072 0.000 1.044 46 I HN 0.161 nan 8.210 nan 0.000 0.408 47 D N 0.367 120.890 120.400 0.205 0.000 2.104 47 D HA -0.226 4.414 4.640 -0.001 0.000 0.194 47 D C 2.186 178.523 176.300 0.062 0.000 0.994 47 D CA 1.150 55.266 54.000 0.193 0.000 0.830 47 D CB -0.329 40.600 40.800 0.214 0.000 0.959 47 D HN 0.275 nan 8.370 nan 0.000 0.452 48 R N -0.303 120.185 120.500 -0.019 0.000 2.070 48 R HA -0.155 4.184 4.340 -0.001 0.000 0.233 48 R C 2.353 178.525 176.300 -0.213 0.000 1.137 48 R CA 1.420 57.412 56.100 -0.180 0.000 0.945 48 R CB -0.573 29.533 30.300 -0.323 0.000 0.845 48 R HN 0.245 nan 8.270 nan 0.000 0.430 49 W N 1.050 122.348 121.300 -0.003 0.000 2.381 49 W HA -0.034 4.626 4.660 -0.001 0.000 0.301 49 W C 2.216 178.673 176.519 -0.103 0.000 1.205 49 W CA 0.372 57.692 57.345 -0.042 0.000 1.285 49 W CB -0.248 29.206 29.460 -0.012 0.000 1.133 49 W HN 0.074 nan 8.180 nan 0.000 0.521 50 L N 0.098 121.416 121.223 0.158 0.000 2.013 50 L HA -0.300 4.040 4.340 -0.001 0.000 0.212 50 L C 2.655 179.513 176.870 -0.021 0.000 1.073 50 L CA 1.566 56.437 54.840 0.052 0.000 0.753 50 L CB -1.364 40.744 42.059 0.081 0.000 0.890 50 L HN 0.034 nan 8.230 nan 0.000 0.432 51 A N -0.321 122.485 122.820 -0.023 0.000 1.933 51 A HA -0.267 4.053 4.320 -0.001 0.000 0.218 51 A C 2.172 179.717 177.584 -0.065 0.000 1.175 51 A CA 1.932 53.938 52.037 -0.053 0.000 0.628 51 A CB -0.488 18.479 19.000 -0.056 0.000 0.814 51 A HN 0.428 nan 8.150 nan 0.000 0.444 52 E N -0.745 119.412 120.200 -0.072 0.000 2.110 52 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 52 E C 1.412 177.920 176.600 -0.154 0.000 0.988 52 E CA 1.589 57.959 56.400 -0.051 0.000 0.804 52 E CB -0.340 29.373 29.700 0.023 0.000 0.745 52 E HN 0.574 nan 8.360 nan 0.000 0.458 53 C N -0.128 118.993 119.300 -0.299 0.000 2.613 53 C HA 0.416 4.876 4.460 -0.001 0.000 0.273 53 C C 1.358 176.243 174.990 -0.174 0.000 1.304 53 C CA 0.348 59.077 59.018 -0.482 0.000 1.702 53 C CB -1.046 26.374 27.740 -0.534 0.000 1.792 53 C HN 0.674 nan 8.230 nan 0.000 0.588 54 G N 1.353 110.092 108.800 -0.102 0.000 2.182 54 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.248 54 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.248 54 G C 0.059 174.893 174.900 -0.109 0.000 1.042 54 G CA 0.571 45.627 45.100 -0.074 0.000 0.775 54 G HN 0.600 nan 8.290 nan 0.000 0.501 55 S N -0.773 114.863 115.700 -0.107 0.000 2.811 55 S HA 0.826 5.295 4.470 -0.001 0.000 0.311 55 S C -0.858 173.692 174.600 -0.084 0.000 1.152 55 S CA 0.532 58.664 58.200 -0.114 0.000 0.864 55 S CB 1.839 65.005 63.200 -0.056 0.000 1.226 55 S HN 1.015 nan 8.310 nan 0.000 0.541 56 D N -0.924 119.450 120.400 -0.043 0.000 2.692 56 D HA 0.260 4.899 4.640 -0.001 0.000 0.303 56 D C 0.203 176.506 176.300 0.004 0.000 1.278 56 D CA -0.679 53.312 54.000 -0.014 0.000 0.852 56 D CB 0.278 41.052 40.800 -0.042 0.000 1.375 56 D HN 0.522 nan 8.370 nan 0.000 0.453 57 K N -0.674 119.665 120.400 -0.102 0.000 2.209 57 K HA -0.030 4.289 4.320 -0.001 0.000 0.204 57 K C 1.423 177.865 176.600 -0.264 0.000 1.048 57 K CA 1.316 57.432 56.287 -0.286 0.000 0.940 57 K CB -0.398 31.572 32.500 -0.884 0.000 0.729 57 K HN 0.323 nan 8.250 nan 0.000 0.451 58 A N 1.192 123.917 122.820 -0.157 0.000 2.235 58 A HA -0.019 4.300 4.320 -0.001 0.000 0.208 58 A C 0.232 177.699 177.584 -0.195 0.000 1.172 58 A CA 0.496 52.442 52.037 -0.152 0.000 0.786 58 A CB -0.438 18.500 19.000 -0.103 0.000 0.804 58 A HN 0.454 nan 8.150 nan 0.000 0.479 59 H N -1.746 117.263 119.070 -0.102 0.000 2.575 59 H HA 0.344 4.900 4.556 -0.001 0.000 0.256 59 H C -0.625 174.674 175.328 -0.048 0.000 1.162 59 H CA -0.392 55.616 56.048 -0.067 0.000 0.969 59 H CB 0.485 30.212 29.762 -0.058 0.000 1.796 59 H HN 0.118 nan 8.280 nan 0.000 0.607 60 V N 2.048 121.976 119.914 0.022 0.000 2.498 60 V HA 0.053 4.173 4.120 -0.001 0.000 0.279 60 V C 1.107 177.213 176.094 0.020 0.000 1.048 60 V CA 0.071 62.397 62.300 0.042 0.000 0.967 60 V CB 1.316 33.199 31.823 0.100 0.000 0.988 60 V HN 0.472 nan 8.190 nan 0.000 0.473 61 L N 2.402 123.631 121.223 0.010 0.000 2.286 61 L HA 0.374 4.713 4.340 -0.001 0.000 0.203 61 L C 0.475 177.361 176.870 0.027 0.000 1.068 61 L CA 0.636 55.475 54.840 -0.001 0.000 0.811 61 L CB 0.172 42.212 42.059 -0.033 0.000 0.989 61 L HN 0.619 nan 8.230 nan 0.000 0.467 62 D N -0.496 119.925 120.400 0.035 0.000 2.879 62 D HA 0.636 5.276 4.640 -0.001 0.000 0.236 62 D C -1.329 175.022 176.300 0.084 0.000 1.171 62 D CA -0.210 53.819 54.000 0.048 0.000 0.868 62 D CB 2.266 43.075 40.800 0.016 0.000 1.598 62 D HN 0.090 nan 8.370 nan 0.000 0.497 63 A N 2.478 125.348 122.820 0.084 0.000 2.414 63 A HA 0.585 4.905 4.320 -0.001 0.000 0.286 63 A C -1.359 176.175 177.584 -0.083 0.000 1.073 63 A CA -0.633 51.445 52.037 0.068 0.000 0.727 63 A CB 1.246 20.391 19.000 0.242 0.000 1.215 63 A HN 0.363 nan 8.150 nan 0.000 0.430 64 V N 3.838 123.676 119.914 -0.128 0.000 2.370 64 V HA 0.420 4.539 4.120 -0.001 0.000 0.279 64 V C -0.193 175.634 176.094 -0.446 0.000 1.029 64 V CA -0.144 61.966 62.300 -0.315 0.000 0.870 64 V CB 1.043 32.667 31.823 -0.331 0.000 0.984 64 V HN 0.712 nan 8.190 nan 0.000 0.451 65 I N 5.496 125.766 120.570 -0.499 0.000 2.355 65 I HA 0.414 4.583 4.170 -0.001 0.000 0.288 65 I C -1.086 174.792 176.117 -0.399 0.000 0.999 65 I CA -0.507 60.563 61.300 -0.385 0.000 1.163 65 I CB 1.129 38.923 38.000 -0.343 0.000 1.316 65 I HN 0.502 nan 8.210 nan 0.000 0.454 66 Y N 6.562 126.839 120.300 -0.038 0.000 2.335 66 Y HA 0.542 5.092 4.550 -0.001 0.000 0.339 66 Y C -0.106 175.795 175.900 0.001 0.000 0.987 66 Y CA -0.627 57.466 58.100 -0.013 0.000 1.140 66 Y CB 1.021 39.481 38.460 -0.001 0.000 1.173 66 Y HN 0.334 nan 8.280 nan 0.000 0.486 67 L N 3.892 125.199 121.223 0.140 0.000 2.317 67 L HA 0.495 4.835 4.340 -0.001 0.000 0.281 67 L C 1.542 178.475 176.870 0.105 0.000 1.024 67 L CA -0.789 54.115 54.840 0.106 0.000 0.810 67 L CB 1.977 44.086 42.059 0.084 0.000 1.240 67 L HN 0.692 nan 8.230 nan 0.000 0.427 68 R N 0.990 121.548 120.500 0.097 0.000 2.081 68 R HA -0.090 4.250 4.340 -0.001 0.000 0.235 68 R C 0.323 176.657 176.300 0.056 0.000 1.131 68 R CA 1.403 57.550 56.100 0.077 0.000 0.960 68 R CB 0.255 30.602 30.300 0.080 0.000 0.856 68 R HN 0.742 nan 8.270 nan 0.000 0.436 72 D N 0.264 120.716 120.400 0.087 0.000 2.328 72 D HA 0.135 4.775 4.640 -0.001 0.000 0.226 72 D C 1.438 177.801 176.300 0.106 0.000 1.066 72 D CA -0.339 53.709 54.000 0.080 0.000 0.861 72 D CB 0.259 41.097 40.800 0.064 0.000 0.912 72 D HN 0.323 nan 8.370 nan 0.000 0.521 73 Y N 2.324 122.619 120.300 -0.008 0.000 2.081 73 Y HA -0.320 4.230 4.550 -0.001 0.000 0.280 73 Y C 2.294 178.188 175.900 -0.010 0.000 1.163 73 Y CA 1.917 60.004 58.100 -0.021 0.000 1.135 73 Y CB -0.444 38.001 38.460 -0.025 0.000 0.970 73 Y HN 0.021 nan 8.280 nan 0.000 0.498 74 A N 0.224 123.047 122.820 0.005 0.000 1.877 74 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 74 A C 1.505 179.048 177.584 -0.069 0.000 1.186 74 A CA 1.287 53.282 52.037 -0.070 0.000 0.620 74 A CB -0.676 18.333 19.000 0.015 0.000 0.822 74 A HN 0.459 nan 8.150 nan 0.000 0.443 78 G N 1.495 110.301 108.800 0.009 0.000 2.446 78 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 78 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 78 G C 1.426 176.366 174.900 0.067 0.000 1.168 78 G CA 1.777 46.897 45.100 0.033 0.000 0.771 78 G HN 0.166 nan 8.290 nan 0.000 0.551 79 V N 0.099 120.059 119.914 0.077 0.000 2.379 79 V HA -0.094 4.026 4.120 -0.001 0.000 0.245 79 V C 2.301 178.489 176.094 0.157 0.000 1.044 79 V CA 1.588 63.941 62.300 0.087 0.000 1.036 79 V CB -0.640 31.212 31.823 0.048 0.000 0.664 79 V HN 0.657 nan 8.190 nan 0.000 0.453 80 W N 1.672 122.976 121.300 0.006 0.000 2.335 80 W HA -0.218 4.442 4.660 -0.001 0.000 0.311 80 W C 1.996 178.600 176.519 0.142 0.000 1.213 80 W CA 2.221 59.610 57.345 0.072 0.000 1.274 80 W CB -0.425 29.037 29.460 0.004 0.000 1.148 80 W HN 0.350 nan 8.180 nan 0.000 0.498 81 D N 0.616 121.151 120.400 0.225 0.000 2.182 81 D HA -0.139 4.500 4.640 -0.001 0.000 0.201 81 D C 2.234 178.533 176.300 -0.003 0.000 0.986 81 D CA 2.074 56.130 54.000 0.093 0.000 0.847 81 D CB -0.706 40.163 40.800 0.115 0.000 0.942 81 D HN 0.190 nan 8.370 nan 0.000 0.467 82 A N -1.046 121.795 122.820 0.036 0.000 2.169 82 A HA -0.002 4.318 4.320 -0.001 0.000 0.212 82 A C 1.861 179.462 177.584 0.028 0.000 1.153 82 A CA 0.355 52.405 52.037 0.023 0.000 0.756 82 A CB -0.614 18.412 19.000 0.043 0.000 0.813 82 A HN 0.386 nan 8.150 nan 0.000 0.471 83 W N 0.909 122.086 121.300 -0.206 0.000 2.630 83 W HA 0.181 4.841 4.660 -0.001 0.000 0.275 83 W C 0.673 177.000 176.519 -0.319 0.000 1.192 83 W CA 0.994 58.194 57.345 -0.241 0.000 1.410 83 W CB -0.187 29.122 29.460 -0.251 0.000 1.075 83 W HN 0.111 nan 8.180 nan 0.000 0.581 84 V N 2.013 121.642 119.914 -0.474 0.000 2.901 84 V HA 0.431 4.550 4.120 -0.001 0.000 0.307 84 V C 0.374 176.167 176.094 -0.502 0.000 1.084 84 V CA -0.681 61.207 62.300 -0.687 0.000 1.184 84 V CB -0.290 31.187 31.823 -0.577 0.000 0.941 84 V HN 0.302 nan 8.190 nan 0.000 0.493 85 A N 4.142 126.668 122.820 -0.490 0.000 2.396 85 A HA 0.673 4.992 4.320 -0.001 0.000 0.279 85 A C 0.875 178.327 177.584 -0.219 0.000 1.165 85 A CA 0.065 51.907 52.037 -0.325 0.000 0.824 85 A CB -0.510 18.309 19.000 -0.301 0.000 1.100 85 A HN 2.181 nan 8.150 nan 0.000 0.516 86 A N 2.416 125.135 122.820 -0.167 0.000 2.567 86 A HA 0.446 4.765 4.320 -0.001 0.000 0.240 86 A C 1.715 179.240 177.584 -0.100 0.000 1.053 86 A CA 0.864 52.834 52.037 -0.113 0.000 0.755 86 A CB -0.648 18.299 19.000 -0.089 0.000 0.978 86 A HN 2.709 nan 8.150 nan 0.000 0.507 87 G N 2.261 111.015 108.800 -0.077 0.000 2.212 87 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.266 87 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.266 87 G C 0.615 175.466 174.900 -0.082 0.000 0.978 87 G CA 0.786 45.845 45.100 -0.068 0.000 0.632 87 G HN 0.943 nan 8.290 nan 0.000 0.537 88 R N 1.030 121.464 120.500 -0.109 0.000 2.776 88 R HA 0.293 4.633 4.340 -0.001 0.000 0.391 88 R C 0.430 176.657 176.300 -0.123 0.000 1.116 88 R CA 0.405 56.427 56.100 -0.129 0.000 1.056 88 R CB 0.520 30.713 30.300 -0.178 0.000 1.369 88 R HN 0.452 nan 8.270 nan 0.000 0.590 89 T N -0.256 114.253 114.554 -0.074 0.000 2.884 89 T HA 0.352 4.702 4.350 -0.001 0.000 0.298 89 T C -1.422 173.301 174.700 0.039 0.000 0.998 89 T CA -1.258 60.828 62.100 -0.023 0.000 1.124 89 T CB 1.233 70.119 68.868 0.031 0.000 0.931 89 T HN 0.014 nan 8.240 nan 0.000 0.531 90 P HA 0.456 nan 4.420 nan 0.000 0.279 90 P C -0.402 176.982 177.300 0.139 0.000 1.276 90 P CA -0.773 62.398 63.100 0.119 0.000 0.801 90 P CB 0.435 32.246 31.700 0.184 0.000 1.127 91 A N 1.179 124.053 122.820 0.089 0.000 2.511 91 A HA 0.263 4.583 4.320 -0.001 0.000 0.242 91 A C 0.454 178.083 177.584 0.075 0.000 1.069 91 A CA 0.216 52.293 52.037 0.067 0.000 0.763 91 A CB -0.398 18.624 19.000 0.036 0.000 1.001 91 A HN 0.583 nan 8.150 nan 0.000 0.498 92 R N 0.742 121.261 120.500 0.032 0.000 2.725 92 R HA 0.662 5.002 4.340 -0.001 0.000 0.277 92 R C -1.177 175.072 176.300 -0.085 0.000 0.987 92 R CA -0.224 55.848 56.100 -0.047 0.000 0.901 92 R CB 2.125 32.375 30.300 -0.083 0.000 1.207 92 R HN 1.046 nan 8.270 nan 0.000 0.463 93 A N 1.955 124.687 122.820 -0.147 0.000 2.455 93 A HA 0.558 4.877 4.320 -0.001 0.000 0.300 93 A C -1.662 175.792 177.584 -0.216 0.000 1.040 93 A CA -0.622 51.328 52.037 -0.145 0.000 0.697 93 A CB 1.609 20.537 19.000 -0.120 0.000 1.265 93 A HN 0.770 nan 8.150 nan 0.000 0.407 94 C N 3.317 122.520 119.300 -0.162 0.000 2.381 94 C HA 0.811 5.270 4.460 -0.001 0.000 0.328 94 C C -0.527 174.388 174.990 -0.124 0.000 1.190 94 C CA 0.052 58.979 59.018 -0.152 0.000 1.369 94 C CB -0.249 27.484 27.740 -0.011 0.000 2.029 94 C HN 1.605 nan 8.230 nan 0.000 0.448 95 V N 2.833 122.672 119.914 -0.125 0.000 3.102 95 V HA 0.671 4.790 4.120 -0.001 0.000 0.312 95 V C -0.590 175.518 176.094 0.024 0.000 1.135 95 V CA -0.609 61.661 62.300 -0.050 0.000 1.022 95 V CB 1.814 33.631 31.823 -0.010 0.000 1.056 95 V HN 0.911 nan 8.190 nan 0.000 0.436 96 E N 1.266 121.486 120.200 0.033 0.000 2.167 96 E HA 0.704 5.054 4.350 -0.001 0.000 0.284 96 E C -0.517 176.137 176.600 0.090 0.000 1.016 96 E CA -0.326 56.108 56.400 0.058 0.000 0.817 96 E CB 1.307 31.019 29.700 0.020 0.000 1.080 96 E HN 1.291 nan 8.360 nan 0.000 0.397 97 A N 5.028 127.918 122.820 0.117 0.000 2.517 97 A HA 0.432 4.752 4.320 -0.001 0.000 0.297 97 A C -0.835 176.781 177.584 0.053 0.000 1.050 97 A CA -0.824 51.260 52.037 0.077 0.000 0.694 97 A CB 1.141 20.187 19.000 0.076 0.000 1.277 97 A HN 0.713 nan 8.150 nan 0.000 0.400 98 R N 0.955 121.468 120.500 0.022 0.000 2.641 98 R HA 0.563 4.903 4.340 -0.001 0.000 0.269 98 R C -0.523 175.784 176.300 0.012 0.000 1.074 98 R CA -0.083 56.030 56.100 0.021 0.000 1.133 98 R CB 0.405 30.705 30.300 0.000 0.000 1.029 98 R HN 0.632 nan 8.270 nan 0.000 0.488 99 L N 0.375 121.628 121.223 0.050 0.000 2.299 99 L HA 0.408 4.748 4.340 -0.001 0.000 0.268 99 L C 1.385 178.269 176.870 0.024 0.000 1.012 99 L CA -0.686 54.215 54.840 0.102 0.000 0.816 99 L CB 1.009 43.245 42.059 0.295 0.000 1.355 99 L HN 0.703 nan 8.230 nan 0.000 0.457 100 A N -0.111 122.746 122.820 0.063 0.000 2.076 100 A HA -0.010 4.309 4.320 -0.001 0.000 0.220 100 A C 0.914 178.228 177.584 -0.450 0.000 1.160 100 A CA 1.261 53.216 52.037 -0.137 0.000 0.653 100 A CB -0.325 18.678 19.000 0.005 0.000 0.801 100 A HN 0.638 nan 8.150 nan 0.000 0.455 101 R N -2.051 117.993 120.500 -0.760 0.000 2.725 101 R HA 0.332 4.672 4.340 -0.001 0.000 0.277 101 R C -2.470 173.535 176.300 -0.493 0.000 0.987 101 R CA -1.899 53.703 56.100 -0.830 0.000 0.901 101 R CB 1.322 30.745 30.300 -1.461 0.000 1.207 101 R HN -0.087 nan 8.270 nan 0.000 0.463 102 P HA -0.124 nan 4.420 nan 0.000 0.218 102 P C 0.145 177.399 177.300 -0.076 0.000 1.149 102 P CA 1.202 64.219 63.100 -0.139 0.000 0.817 102 P CB 0.393 32.028 31.700 -0.109 0.000 0.785 103 E N -2.119 118.014 120.200 -0.110 0.000 2.347 103 E HA -0.094 4.255 4.350 -0.001 0.000 0.196 103 E C 0.066 176.805 176.600 0.232 0.000 1.008 103 E CA 0.402 56.826 56.400 0.041 0.000 0.852 103 E CB -0.532 29.201 29.700 0.055 0.000 0.783 103 E HN 0.302 nan 8.360 nan 0.000 0.505 104 W N 1.585 122.888 121.300 0.005 0.000 2.388 104 W HA 0.255 4.915 4.660 -0.001 0.000 0.308 104 W C 0.879 177.405 176.519 0.011 0.000 1.263 104 W CA -0.872 56.477 57.345 0.007 0.000 1.286 104 W CB 0.157 29.618 29.460 0.002 0.000 1.294 104 W HN 0.042 nan 8.180 nan 0.000 0.493 105 R N 1.671 122.300 120.500 0.214 0.000 2.290 105 R HA 0.239 4.579 4.340 -0.001 0.000 0.197 105 R C -0.161 176.202 176.300 0.106 0.000 0.913 105 R CA 0.045 56.224 56.100 0.131 0.000 1.040 105 R CB 0.946 31.301 30.300 0.092 0.000 0.992 105 R HN 0.183 nan 8.270 nan 0.000 0.500 106 V N 0.683 120.653 119.914 0.093 0.000 2.969 106 V HA 0.340 4.460 4.120 -0.001 0.000 0.304 106 V C -1.964 174.148 176.094 0.029 0.000 1.192 106 V CA -0.724 61.610 62.300 0.057 0.000 0.962 106 V CB 2.496 34.328 31.823 0.015 0.000 1.045 106 V HN 0.151 nan 8.190 nan 0.000 0.428 107 E N 5.125 125.370 120.200 0.075 0.000 2.290 107 E HA 0.640 4.990 4.350 -0.001 0.000 0.274 107 E C -1.833 174.838 176.600 0.119 0.000 0.889 107 E CA -0.676 55.766 56.400 0.071 0.000 0.760 107 E CB 2.109 31.873 29.700 0.107 0.000 1.206 107 E HN 0.724 nan 8.360 nan 0.000 0.419 108 I N 3.890 124.491 120.570 0.051 0.000 2.466 108 I HA 0.353 4.522 4.170 -0.001 0.000 0.289 108 I C -0.479 175.678 176.117 0.067 0.000 1.026 108 I CA -0.819 60.498 61.300 0.029 0.000 1.078 108 I CB 1.892 39.890 38.000 -0.004 0.000 1.249 108 I HN 0.298 nan 8.210 nan 0.000 0.429 109 K N 7.218 127.668 120.400 0.083 0.000 2.307 109 K HA 0.555 4.874 4.320 -0.001 0.000 0.263 109 K C -1.210 175.444 176.600 0.089 0.000 0.973 109 K CA -0.575 55.779 56.287 0.111 0.000 0.846 109 K CB 1.243 33.859 32.500 0.193 0.000 1.100 109 K HN 0.463 nan 8.250 nan 0.000 0.438 110 I N 3.344 123.971 120.570 0.095 0.000 2.441 110 I HA 0.249 4.419 4.170 -0.001 0.000 0.295 110 I C -0.099 176.036 176.117 0.031 0.000 0.994 110 I CA -0.557 60.797 61.300 0.089 0.000 1.144 110 I CB 1.867 39.939 38.000 0.119 0.000 1.314 110 I HN 0.595 nan 8.210 nan 0.000 0.445 111 T N 5.361 119.899 114.554 -0.028 0.000 2.792 111 T HA 0.782 5.132 4.350 -0.001 0.000 0.280 111 T C -0.006 174.612 174.700 -0.137 0.000 0.990 111 T CA -0.464 61.515 62.100 -0.202 0.000 0.960 111 T CB 1.980 70.682 68.868 -0.276 0.000 0.939 111 T HN 0.775 nan 8.240 nan 0.000 0.439 112 A N 2.405 125.124 122.820 -0.168 0.000 2.475 112 A HA 0.969 5.289 4.320 -0.001 0.000 0.281 112 A C -1.173 176.359 177.584 -0.087 0.000 1.263 112 A CA -0.795 51.198 52.037 -0.073 0.000 0.776 112 A CB 1.562 20.558 19.000 -0.007 0.000 1.347 112 A HN 0.702 nan 8.150 nan 0.000 0.443 113 V N 0.194 120.100 119.914 -0.013 0.000 2.876 113 V HA 0.450 4.570 4.120 -0.001 0.000 0.312 113 V C -0.619 175.480 176.094 0.008 0.000 1.085 113 V CA -0.895 61.406 62.300 0.000 0.000 0.945 113 V CB 1.961 33.800 31.823 0.026 0.000 1.017 113 V HN 0.886 nan 8.190 nan 0.000 0.428 114 K N 4.134 124.527 120.400 -0.012 0.000 2.436 114 K HA 0.229 4.549 4.320 -0.001 0.000 0.275 114 K C 0.985 177.537 176.600 -0.080 0.000 0.999 114 K CA -0.146 56.113 56.287 -0.047 0.000 0.980 114 K CB 0.658 33.147 32.500 -0.018 0.000 0.919 114 K HN 0.580 nan 8.250 nan 0.000 0.484 115 R N 1.710 122.086 120.500 -0.206 0.000 2.189 115 R HA -0.095 4.244 4.340 -0.001 0.000 0.223 115 R C -0.355 175.880 176.300 -0.108 0.000 1.092 115 R CA 0.770 56.690 56.100 -0.300 0.000 0.989 115 R CB -0.225 29.815 30.300 -0.434 0.000 0.876 115 R HN 0.817 nan 8.270 nan 0.000 0.457 116 D N 0.000 120.359 120.400 -0.068 0.000 6.856 116 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 116 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 116 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 116 D HN 0.000 nan 8.370 nan 0.000 0.683