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 1qb3_1_A DATA FIRST_RESID 6 DATA SEQUENCE HAFQGRKLTD QERARVLEFQ DSIHYSPRYS DDNYEYRHVM LPKAMLKVIP DATA SEQUENCE SDYFNSEVGT LRILTEDEWR GLGITQSLGW EHYECHAPEP HILLFKRPLN DATA SEQUENCE YEAELRAATA AAQ 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.333 175.328 0.008 0.000 0.993 6 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 6 H CB 0.000 29.729 29.762 -0.055 0.000 1.292 7 A N -0.503 122.346 122.820 0.050 0.000 3.261 7 A HA 0.114 4.434 4.320 0.000 0.000 0.252 7 A C 0.612 178.281 177.584 0.140 0.000 1.357 7 A CA 0.562 52.648 52.037 0.081 0.000 0.797 7 A CB -3.203 15.826 19.000 0.047 0.000 1.031 7 A HN 2.162 nan 8.150 nan 0.000 0.561 8 F N -0.676 119.266 119.950 -0.014 0.000 1.851 8 F HA -0.100 4.427 4.527 0.000 0.000 0.369 8 F C 0.590 176.384 175.800 -0.011 0.000 0.894 8 F CA 1.892 59.883 58.000 -0.015 0.000 0.819 8 F CB 0.301 39.301 39.000 -0.001 0.000 0.680 8 F HN 0.603 nan 8.300 nan 0.000 0.605 9 Q N 4.911 124.641 119.800 -0.117 0.000 2.377 9 Q HA 0.639 4.979 4.340 0.000 0.000 0.249 9 Q C 0.538 176.542 176.000 0.006 0.000 1.005 9 Q CA 0.303 56.088 55.803 -0.030 0.000 0.912 9 Q CB 1.182 29.862 28.738 -0.096 0.000 1.223 9 Q HN 0.925 nan 8.270 nan 0.000 0.459 10 G N 1.092 110.016 108.800 0.207 0.000 2.293 10 G HA2 -0.047 3.913 3.960 0.000 0.000 0.282 10 G HA3 -0.047 3.913 3.960 0.000 0.000 0.282 10 G C -1.442 173.680 174.900 0.370 0.000 1.299 10 G CA -1.139 44.113 45.100 0.253 0.000 1.018 10 G HN 0.351 nan 8.290 nan 0.000 0.478 11 R N 1.165 121.854 120.500 0.314 0.000 2.369 11 R HA 0.293 4.633 4.340 0.000 0.000 0.310 11 R C 0.587 176.918 176.300 0.052 0.000 1.141 11 R CA -0.459 55.756 56.100 0.191 0.000 1.116 11 R CB 0.079 30.516 30.300 0.228 0.000 1.135 11 R HN 0.648 nan 8.270 nan 0.000 0.529 12 K N 3.242 123.329 120.400 -0.523 0.000 2.518 12 K HA 0.006 4.326 4.320 0.000 0.000 0.276 12 K C -0.207 176.155 176.600 -0.396 0.000 0.974 12 K CA 0.026 55.597 56.287 -1.194 0.000 0.986 12 K CB 0.559 32.281 32.500 -1.296 0.000 0.901 12 K HN 0.441 nan 8.250 nan 0.000 0.497 13 L N 3.194 124.248 121.223 -0.283 0.000 2.395 13 L HA 0.155 4.495 4.340 0.000 0.000 0.269 13 L C 0.858 177.648 176.870 -0.132 0.000 1.133 13 L CA -0.640 54.116 54.840 -0.141 0.000 0.812 13 L CB 1.139 43.142 42.059 -0.093 0.000 1.125 13 L HN 0.844 nan 8.230 nan 0.000 0.452 14 T N -2.849 111.649 114.554 -0.093 0.000 2.860 14 T HA 0.036 4.386 4.350 0.000 0.000 0.299 14 T C 0.836 175.504 174.700 -0.054 0.000 1.045 14 T CA -0.778 61.280 62.100 -0.070 0.000 1.071 14 T CB 0.874 69.712 68.868 -0.050 0.000 0.985 14 T HN 0.537 nan 8.240 nan 0.000 0.537 15 D N 1.014 121.389 120.400 -0.042 0.000 2.190 15 D HA -0.145 4.495 4.640 0.000 0.000 0.200 15 D C 2.005 178.291 176.300 -0.024 0.000 0.992 15 D CA 1.556 55.539 54.000 -0.029 0.000 0.854 15 D CB -0.004 40.783 40.800 -0.023 0.000 0.936 15 D HN 0.670 nan 8.370 nan 0.000 0.462 16 Q N 0.449 120.234 119.800 -0.025 0.000 2.049 16 Q HA -0.085 4.255 4.340 0.000 0.000 0.198 16 Q C 2.129 178.116 176.000 -0.021 0.000 0.971 16 Q CA 0.913 56.704 55.803 -0.021 0.000 0.833 16 Q CB 0.086 28.812 28.738 -0.019 0.000 0.896 16 Q HN 0.352 nan 8.270 nan 0.000 0.434 17 E N 0.154 120.334 120.200 -0.033 0.000 2.033 17 E HA -0.285 4.065 4.350 0.000 0.000 0.199 17 E C 1.999 178.585 176.600 -0.023 0.000 1.011 17 E CA 1.244 57.620 56.400 -0.040 0.000 0.815 17 E CB -0.168 29.484 29.700 -0.079 0.000 0.755 17 E HN 0.071 nan 8.360 nan 0.000 0.451 18 R N 1.302 121.788 120.500 -0.024 0.000 2.115 18 R HA -0.223 4.117 4.340 0.000 0.000 0.239 18 R C 2.116 178.422 176.300 0.010 0.000 1.133 18 R CA 2.161 58.261 56.100 0.001 0.000 0.935 18 R CB -0.969 29.331 30.300 -0.001 0.000 0.853 18 R HN 0.192 nan 8.270 nan 0.000 0.433 19 A N -0.014 122.805 122.820 -0.002 0.000 1.978 19 A HA -0.173 4.147 4.320 0.000 0.000 0.220 19 A C 2.271 179.848 177.584 -0.012 0.000 1.170 19 A CA 1.794 53.827 52.037 -0.006 0.000 0.636 19 A CB -0.572 18.421 19.000 -0.013 0.000 0.810 19 A HN 0.470 nan 8.150 nan 0.000 0.448 20 R N -0.945 119.554 120.500 -0.002 0.000 2.161 20 R HA 0.067 4.407 4.340 0.000 0.000 0.213 20 R C 1.605 177.932 176.300 0.045 0.000 1.055 20 R CA 1.113 57.214 56.100 0.002 0.000 0.996 20 R CB -0.124 30.188 30.300 0.019 0.000 0.901 20 R HN 0.260 nan 8.270 nan 0.000 0.456 21 V N 0.991 120.955 119.914 0.083 0.000 2.346 21 V HA -0.143 3.977 4.120 0.000 0.000 0.244 21 V C 2.141 178.332 176.094 0.163 0.000 1.037 21 V CA 1.260 63.667 62.300 0.179 0.000 1.029 21 V CB -0.287 31.611 31.823 0.125 0.000 0.663 21 V HN 0.334 nan 8.190 nan 0.000 0.454 22 L N 0.439 121.709 121.223 0.079 0.000 2.450 22 L HA -0.240 4.100 4.340 0.000 0.000 0.225 22 L C 2.484 179.355 176.870 0.002 0.000 1.145 22 L CA 1.500 56.375 54.840 0.059 0.000 0.801 22 L CB -0.532 41.550 42.059 0.038 0.000 0.924 22 L HN 0.531 nan 8.230 nan 0.000 0.447 23 E N 0.444 120.585 120.200 -0.098 0.000 2.110 23 E HA -0.226 4.124 4.350 0.000 0.000 0.193 23 E C 1.789 178.200 176.600 -0.315 0.000 0.988 23 E CA 1.360 57.592 56.400 -0.280 0.000 0.804 23 E CB 0.019 29.421 29.700 -0.497 0.000 0.745 23 E HN 0.488 nan 8.360 nan 0.000 0.458 24 F N 0.757 120.719 119.950 0.021 0.000 2.743 24 F HA 0.086 4.613 4.527 0.000 0.000 0.297 24 F C 2.345 178.162 175.800 0.027 0.000 1.131 24 F CA 0.457 58.469 58.000 0.020 0.000 1.426 24 F CB -0.319 38.690 39.000 0.015 0.000 1.116 24 F HN 0.062 nan 8.300 nan 0.000 0.583 25 Q N 1.106 121.019 119.800 0.188 0.000 2.065 25 Q HA -0.295 4.045 4.340 0.000 0.000 0.213 25 Q C 1.314 177.397 176.000 0.137 0.000 1.012 25 Q CA 2.509 58.402 55.803 0.150 0.000 0.876 25 Q CB -0.246 28.561 28.738 0.116 0.000 0.954 25 Q HN 0.258 nan 8.270 nan 0.000 0.413 26 D N -0.682 119.782 120.400 0.108 0.000 2.403 26 D HA -0.060 4.580 4.640 0.000 0.000 0.227 26 D C 0.765 177.129 176.300 0.106 0.000 0.995 26 D CA 0.933 54.992 54.000 0.098 0.000 0.928 26 D CB 0.091 40.931 40.800 0.066 0.000 0.887 26 D HN 0.188 nan 8.370 nan 0.000 0.529 27 S N -0.446 115.327 115.700 0.122 0.000 2.629 27 S HA 0.212 4.682 4.470 0.000 0.000 0.236 27 S C 0.927 175.567 174.600 0.066 0.000 1.010 27 S CA -0.455 57.810 58.200 0.108 0.000 0.981 27 S CB 1.164 64.451 63.200 0.145 0.000 0.919 27 S HN 0.154 nan 8.310 nan 0.000 0.514 28 I N 2.979 123.571 120.570 0.037 0.000 2.529 28 I HA 0.144 4.314 4.170 0.000 0.000 0.284 28 I C 0.450 176.434 176.117 -0.222 0.000 1.082 28 I CA 0.030 61.259 61.300 -0.118 0.000 1.406 28 I CB 0.411 38.318 38.000 -0.155 0.000 1.405 28 I HN 0.299 nan 8.210 nan 0.000 0.548 29 H N 6.823 125.625 119.070 -0.446 0.000 2.495 29 H HA 0.375 4.931 4.556 0.000 0.000 0.348 29 H C -1.719 173.220 175.328 -0.648 0.000 1.113 29 H CA -0.591 55.222 56.048 -0.391 0.000 1.195 29 H CB 1.480 31.135 29.762 -0.178 0.000 1.521 29 H HN 0.390 nan 8.280 nan 0.000 0.509 30 Y N 2.220 122.049 120.300 -0.784 0.000 2.331 30 Y HA 0.167 4.717 4.550 0.000 0.000 0.338 30 Y C 0.843 176.257 175.900 -0.810 0.000 0.992 30 Y CA -0.707 57.000 58.100 -0.656 0.000 1.121 30 Y CB 1.630 39.842 38.460 -0.414 0.000 1.184 30 Y HN 0.549 nan 8.280 nan 0.000 0.469 31 S N 2.987 118.376 115.700 -0.518 0.000 2.632 31 S HA 0.575 5.045 4.470 0.000 0.000 0.267 31 S C -2.713 171.797 174.600 -0.149 0.000 1.276 31 S CA -1.422 56.555 58.200 -0.371 0.000 0.998 31 S CB 1.042 63.804 63.200 -0.731 0.000 0.953 31 S HN 0.332 nan 8.310 nan 0.000 0.547 32 P HA 0.314 nan 4.420 nan 0.000 0.272 32 P C -0.350 177.051 177.300 0.168 0.000 1.230 32 P CA -0.518 62.627 63.100 0.075 0.000 0.788 32 P CB 0.436 32.199 31.700 0.105 0.000 0.949 33 R N 1.343 121.950 120.500 0.178 0.000 2.577 33 R HA 0.488 4.828 4.340 0.000 0.000 0.269 33 R C -0.254 176.250 176.300 0.340 0.000 1.084 33 R CA -0.156 56.079 56.100 0.226 0.000 1.163 33 R CB 0.288 30.729 30.300 0.234 0.000 1.100 33 R HN 0.590 nan 8.270 nan 0.000 0.547 34 Y N -2.589 117.847 120.300 0.226 0.000 2.655 34 Y HA 0.675 5.225 4.550 0.000 0.000 0.336 34 Y C -0.814 175.248 175.900 0.269 0.000 1.154 34 Y CA -1.255 56.973 58.100 0.213 0.000 1.055 34 Y CB 1.585 40.168 38.460 0.205 0.000 1.295 34 Y HN 0.675 nan 8.280 nan 0.000 0.465 35 S N -0.470 115.454 115.700 0.375 0.000 2.607 35 S HA 0.696 5.166 4.470 0.000 0.000 0.273 35 S C -1.626 173.167 174.600 0.322 0.000 1.148 35 S CA -0.566 57.788 58.200 0.257 0.000 0.833 35 S CB 2.562 65.819 63.200 0.094 0.000 1.130 35 S HN 0.974 nan 8.310 nan 0.000 0.470 36 D N -0.062 120.508 120.400 0.283 0.000 2.726 36 D HA 0.405 5.045 4.640 0.000 0.000 0.241 36 D C -0.061 176.318 176.300 0.132 0.000 1.150 36 D CA -0.347 53.813 54.000 0.267 0.000 1.089 36 D CB -0.472 40.579 40.800 0.418 0.000 1.260 36 D HN 0.325 nan 8.370 nan 0.000 0.637 37 D N -1.394 119.075 120.400 0.116 0.000 2.269 37 D HA 0.005 4.645 4.640 0.000 0.000 0.208 37 D C 0.738 177.028 176.300 -0.017 0.000 0.963 37 D CA 1.060 55.087 54.000 0.045 0.000 0.864 37 D CB -0.068 40.760 40.800 0.046 0.000 0.936 37 D HN 0.391 nan 8.370 nan 0.000 0.505 38 N N -2.264 116.426 118.700 -0.016 0.000 2.360 38 N HA 0.090 4.830 4.740 0.000 0.000 0.211 38 N C -0.494 174.738 175.510 -0.463 0.000 1.147 38 N CA -0.047 52.873 53.050 -0.215 0.000 0.866 38 N CB 0.915 39.292 38.487 -0.184 0.000 1.206 38 N HN 0.013 nan 8.380 nan 0.000 0.478 39 Y N 0.704 120.865 120.300 -0.233 0.000 2.602 39 Y HA 0.439 4.989 4.550 0.000 0.000 0.342 39 Y C -0.427 175.095 175.900 -0.629 0.000 1.029 39 Y CA -1.056 56.730 58.100 -0.524 0.000 1.080 39 Y CB 1.588 39.521 38.460 -0.879 0.000 1.284 39 Y HN -0.224 nan 8.280 nan 0.000 0.485 40 E N 0.852 120.783 120.200 -0.448 0.000 2.195 40 E HA 0.456 4.806 4.350 0.000 0.000 0.271 40 E C -1.911 174.412 176.600 -0.462 0.000 0.923 40 E CA -0.543 55.649 56.400 -0.348 0.000 0.790 40 E CB 1.158 30.676 29.700 -0.303 0.000 1.155 40 E HN 0.535 nan 8.360 nan 0.000 0.402 41 Y N 1.413 121.622 120.300 -0.152 0.000 2.576 41 Y HA 0.555 5.105 4.550 0.000 0.000 0.346 41 Y C -0.122 175.515 175.900 -0.438 0.000 1.018 41 Y CA -0.890 56.985 58.100 -0.376 0.000 1.050 41 Y CB 1.992 39.805 38.460 -1.078 0.000 1.280 41 Y HN 0.604 nan 8.280 nan 0.000 0.474 42 R N 0.257 120.719 120.500 -0.063 0.000 2.765 42 R HA 0.488 4.828 4.340 0.000 0.000 0.277 42 R C -2.325 173.970 176.300 -0.009 0.000 1.028 42 R CA -0.870 55.193 56.100 -0.063 0.000 0.860 42 R CB 1.289 31.408 30.300 -0.302 0.000 1.270 42 R HN 0.777 nan 8.270 nan 0.000 0.484 43 H N 0.043 119.073 119.070 -0.067 0.000 2.768 43 H HA 0.689 5.245 4.556 0.000 0.000 0.371 43 H C -1.292 173.930 175.328 -0.177 0.000 1.151 43 H CA -1.071 54.904 56.048 -0.122 0.000 1.165 43 H CB 1.921 31.646 29.762 -0.060 0.000 1.722 43 H HN 0.329 nan 8.280 nan 0.000 0.543 44 V N 3.634 123.436 119.914 -0.186 0.000 2.398 44 V HA 0.220 4.340 4.120 0.000 0.000 0.286 44 V C 0.452 176.440 176.094 -0.176 0.000 1.026 44 V CA -0.663 61.439 62.300 -0.330 0.000 0.868 44 V CB 1.328 32.910 31.823 -0.401 0.000 0.982 44 V HN 0.803 nan 8.190 nan 0.000 0.443 45 M N 6.367 125.882 119.600 -0.142 0.000 2.088 45 M HA 0.532 5.012 4.480 0.000 0.000 0.346 45 M C -1.258 174.973 176.300 -0.115 0.000 1.111 45 M CA -0.422 54.850 55.300 -0.046 0.000 1.017 45 M CB 0.746 33.382 32.600 0.060 0.000 1.568 45 M HN 0.530 nan 8.290 nan 0.000 0.445 46 L N 7.008 128.160 121.223 -0.119 0.000 2.357 46 L HA 0.562 4.902 4.340 0.000 0.000 0.273 46 L C -1.902 174.887 176.870 -0.135 0.000 1.080 46 L CA -2.007 52.752 54.840 -0.134 0.000 0.803 46 L CB 0.802 42.776 42.059 -0.142 0.000 1.174 46 L HN 0.548 nan 8.230 nan 0.000 0.443 47 P HA 0.109 nan 4.420 nan 0.000 0.276 47 P C -0.084 177.051 177.300 -0.276 0.000 1.253 47 P CA -0.320 62.682 63.100 -0.164 0.000 0.766 47 P CB 0.984 32.628 31.700 -0.093 0.000 0.845 48 K N 2.914 123.211 120.400 -0.173 0.000 2.097 48 K HA -0.291 4.030 4.320 0.000 0.000 0.214 48 K C 2.018 178.484 176.600 -0.223 0.000 1.052 48 K CA 2.277 58.473 56.287 -0.152 0.000 0.932 48 K CB -0.888 31.563 32.500 -0.083 0.000 0.716 48 K HN 0.531 nan 8.250 nan 0.000 0.455 49 A N 1.819 124.486 122.820 -0.255 0.000 1.915 49 A HA -0.302 4.019 4.320 0.000 0.000 0.220 49 A C 2.152 179.404 177.584 -0.553 0.000 1.198 49 A CA 2.323 54.206 52.037 -0.256 0.000 0.647 49 A CB -0.718 18.245 19.000 -0.061 0.000 0.825 49 A HN 0.463 nan 8.150 nan 0.000 0.456 50 M N -0.900 117.907 119.600 -1.321 0.000 2.202 50 M HA -0.141 4.340 4.480 0.000 0.000 0.262 50 M C 1.967 178.067 176.300 -0.333 0.000 1.063 50 M CA 1.582 56.138 55.300 -1.239 0.000 1.097 50 M CB -0.275 31.653 32.600 -1.121 0.000 1.382 50 M HN 0.499 nan 8.290 nan 0.000 0.413 51 L N 0.296 121.392 121.223 -0.212 0.000 2.042 51 L HA -0.276 4.064 4.340 0.000 0.000 0.210 51 L C 2.335 179.259 176.870 0.090 0.000 1.076 51 L CA 1.609 56.468 54.840 0.031 0.000 0.749 51 L CB -0.460 41.637 42.059 0.064 0.000 0.893 51 L HN 0.308 nan 8.230 nan 0.000 0.432 52 K N -0.623 119.775 120.400 -0.003 0.000 2.211 52 K HA -0.164 4.156 4.320 0.000 0.000 0.204 52 K C 1.578 178.204 176.600 0.043 0.000 1.047 52 K CA 1.628 57.920 56.287 0.007 0.000 0.935 52 K CB -0.192 32.313 32.500 0.009 0.000 0.728 52 K HN 0.398 nan 8.250 nan 0.000 0.452 53 V N -1.385 118.579 119.914 0.084 0.000 3.596 53 V HA 0.240 4.361 4.120 0.000 0.000 0.289 53 V C 0.560 176.706 176.094 0.087 0.000 1.336 53 V CA -0.202 62.165 62.300 0.112 0.000 1.137 53 V CB -0.441 31.514 31.823 0.219 0.000 0.966 53 V HN 0.039 nan 8.190 nan 0.000 0.428 54 I N 2.535 123.178 120.570 0.122 0.000 2.395 54 I HA 0.373 4.544 4.170 0.000 0.000 0.289 54 I C -1.929 174.277 176.117 0.147 0.000 1.023 54 I CA -1.959 59.412 61.300 0.119 0.000 1.350 54 I CB 1.222 39.356 38.000 0.223 0.000 1.409 54 I HN 0.124 nan 8.210 nan 0.000 0.507 55 P HA -0.082 nan 4.420 nan 0.000 0.268 55 P C 0.516 177.945 177.300 0.215 0.000 1.189 55 P CA 0.216 63.299 63.100 -0.028 0.000 0.771 55 P CB 0.470 32.021 31.700 -0.249 0.000 0.822 56 S N 0.188 115.979 115.700 0.151 0.000 2.489 56 S HA -0.106 4.364 4.470 0.000 0.000 0.228 56 S C 1.150 175.944 174.600 0.323 0.000 0.995 56 S CA 0.705 59.016 58.200 0.185 0.000 0.934 56 S CB -0.615 62.583 63.200 -0.003 0.000 0.771 56 S HN 0.579 nan 8.310 nan 0.000 0.522 57 D N -0.216 120.367 120.400 0.305 0.000 2.363 57 D HA -0.108 4.532 4.640 0.000 0.000 0.226 57 D C 0.556 177.110 176.300 0.424 0.000 1.020 57 D CA 0.290 54.477 54.000 0.310 0.000 0.892 57 D CB -0.476 40.475 40.800 0.251 0.000 0.900 57 D HN 0.429 nan 8.370 nan 0.000 0.531 58 Y N -0.307 120.125 120.300 0.220 0.000 2.461 58 Y HA 0.297 4.847 4.550 0.000 0.000 0.277 58 Y C 0.039 175.918 175.900 -0.035 0.000 1.182 58 Y CA -0.789 57.364 58.100 0.089 0.000 1.276 58 Y CB -0.312 38.166 38.460 0.030 0.000 1.087 58 Y HN -0.171 nan 8.280 nan 0.000 0.519 59 F N -0.534 119.526 119.950 0.183 0.000 2.556 59 F HA 0.326 4.853 4.527 0.000 0.000 0.327 59 F C 0.498 176.341 175.800 0.072 0.000 1.059 59 F CA -1.168 56.898 58.000 0.110 0.000 0.953 59 F CB 0.924 39.975 39.000 0.085 0.000 1.227 59 F HN -0.280 nan 8.300 nan 0.000 0.478 60 N N 0.758 119.613 118.700 0.258 0.000 2.558 60 N HA 0.039 4.779 4.740 0.000 0.000 0.233 60 N C 0.740 176.340 175.510 0.150 0.000 1.038 60 N CA 0.063 53.201 53.050 0.147 0.000 0.934 60 N CB 1.208 39.747 38.487 0.086 0.000 1.175 60 N HN 0.758 nan 8.380 nan 0.000 0.512 61 S N 2.921 118.694 115.700 0.121 0.000 2.420 61 S HA -0.178 4.293 4.470 0.000 0.000 0.237 61 S C 1.135 175.768 174.600 0.056 0.000 1.023 61 S CA 1.080 59.328 58.200 0.080 0.000 0.991 61 S CB -0.031 63.203 63.200 0.057 0.000 0.792 61 S HN 0.504 nan 8.310 nan 0.000 0.488 62 E N 0.528 120.759 120.200 0.053 0.000 2.358 62 E HA 0.107 4.458 4.350 0.000 0.000 0.195 62 E C 1.694 178.316 176.600 0.037 0.000 1.010 62 E CA 0.701 57.123 56.400 0.037 0.000 0.856 62 E CB 0.026 29.744 29.700 0.030 0.000 0.795 62 E HN 0.602 nan 8.360 nan 0.000 0.504 63 V N -2.799 117.146 119.914 0.052 0.000 3.371 63 V HA 0.380 4.500 4.120 0.000 0.000 0.246 63 V C 1.472 177.607 176.094 0.069 0.000 1.303 63 V CA 0.393 62.721 62.300 0.047 0.000 1.156 63 V CB 0.576 32.420 31.823 0.035 0.000 0.929 63 V HN 0.227 nan 8.190 nan 0.000 0.459 64 G N 1.769 110.640 108.800 0.118 0.000 2.157 64 G HA2 -0.226 3.734 3.960 0.000 0.000 0.239 64 G HA3 -0.226 3.734 3.960 0.000 0.000 0.239 64 G C 0.331 175.390 174.900 0.265 0.000 0.982 64 G CA 0.484 45.685 45.100 0.169 0.000 0.650 64 G HN 0.763 nan 8.290 nan 0.000 0.527 65 T N -0.957 113.705 114.554 0.181 0.000 2.910 65 T HA 0.762 5.112 4.350 0.000 0.000 0.279 65 T C 0.508 175.214 174.700 0.011 0.000 0.989 65 T CA -0.915 61.238 62.100 0.089 0.000 0.968 65 T CB 1.946 70.824 68.868 0.016 0.000 1.135 65 T HN 0.410 nan 8.240 nan 0.000 0.562 66 L N 1.520 122.650 121.223 -0.156 0.000 2.371 66 L HA 0.447 4.787 4.340 0.000 0.000 0.272 66 L C 1.192 178.024 176.870 -0.063 0.000 1.124 66 L CA -1.070 53.612 54.840 -0.263 0.000 0.816 66 L CB 0.692 42.596 42.059 -0.259 0.000 1.129 66 L HN 0.738 nan 8.230 nan 0.000 0.448 67 R N 2.576 123.052 120.500 -0.040 0.000 2.840 67 R HA 0.328 4.668 4.340 0.000 0.000 0.282 67 R C -0.143 176.166 176.300 0.016 0.000 1.133 67 R CA -0.836 55.261 56.100 -0.006 0.000 1.208 67 R CB 0.213 30.518 30.300 0.008 0.000 1.160 67 R HN 0.258 nan 8.270 nan 0.000 0.576 68 I N 1.131 121.694 120.570 -0.012 0.000 2.692 68 I HA 0.027 4.197 4.170 0.000 0.000 0.284 68 I C 0.344 176.544 176.117 0.140 0.000 1.159 68 I CA 0.043 61.350 61.300 0.011 0.000 1.423 68 I CB -0.045 37.944 38.000 -0.019 0.000 1.380 68 I HN 0.477 nan 8.210 nan 0.000 0.580 69 L N 5.286 126.758 121.223 0.414 0.000 2.346 69 L HA 0.372 4.712 4.340 0.000 0.000 0.276 69 L C 0.682 177.725 176.870 0.288 0.000 1.006 69 L CA -0.782 54.204 54.840 0.244 0.000 0.817 69 L CB 1.983 44.161 42.059 0.199 0.000 1.272 69 L HN 0.667 nan 8.230 nan 0.000 0.421 70 T N -2.486 112.125 114.554 0.095 0.000 2.766 70 T HA 0.053 4.403 4.350 0.000 0.000 0.295 70 T C 0.917 175.557 174.700 -0.101 0.000 1.024 70 T CA -0.341 61.769 62.100 0.018 0.000 1.018 70 T CB 1.423 70.223 68.868 -0.113 0.000 1.002 70 T HN 0.780 nan 8.240 nan 0.000 0.532 71 E N 0.269 120.310 120.200 -0.265 0.000 2.051 71 E HA -0.208 4.142 4.350 0.000 0.000 0.192 71 E C 1.458 177.439 176.600 -1.031 0.000 0.991 71 E CA 1.490 57.370 56.400 -0.866 0.000 0.799 71 E CB -0.161 29.240 29.700 -0.499 0.000 0.748 71 E HN 0.700 nan 8.360 nan 0.000 0.449 72 D N 0.543 120.503 120.400 -0.733 0.000 2.123 72 D HA -0.183 4.457 4.640 0.000 0.000 0.196 72 D C 1.778 177.645 176.300 -0.723 0.000 0.992 72 D CA 1.168 54.630 54.000 -0.897 0.000 0.833 72 D CB -0.142 39.814 40.800 -1.406 0.000 0.954 72 D HN 0.387 nan 8.370 nan 0.000 0.455 73 E N 0.522 120.443 120.200 -0.465 0.000 2.017 73 E HA -0.135 4.215 4.350 0.000 0.000 0.193 73 E C 2.365 179.070 176.600 0.175 0.000 0.997 73 E CA 0.997 57.450 56.400 0.089 0.000 0.804 73 E CB -0.389 29.314 29.700 0.005 0.000 0.757 73 E HN 0.554 nan 8.360 nan 0.000 0.448 74 W N 1.166 122.470 121.300 0.006 0.000 2.421 74 W HA -0.034 4.626 4.660 0.000 0.000 0.270 74 W C 1.339 177.881 176.519 0.037 0.000 1.233 74 W CA 0.157 57.500 57.345 -0.004 0.000 1.226 74 W CB -0.408 28.979 29.460 -0.120 0.000 1.121 74 W HN -0.050 nan 8.180 nan 0.000 0.579 75 R N 1.062 121.497 120.500 -0.108 0.000 2.093 75 R HA -0.011 4.329 4.340 0.000 0.000 0.224 75 R C 2.768 179.125 176.300 0.095 0.000 1.101 75 R CA 1.348 57.398 56.100 -0.082 0.000 0.979 75 R CB -1.126 28.951 30.300 -0.371 0.000 0.877 75 R HN 0.343 nan 8.270 nan 0.000 0.441 76 G N 1.673 110.562 108.800 0.149 0.000 2.440 76 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 76 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 76 G C 1.468 176.497 174.900 0.215 0.000 1.154 76 G CA 0.403 45.656 45.100 0.254 0.000 0.767 76 G HN 0.193 nan 8.290 nan 0.000 0.552 77 L N 0.436 121.807 121.223 0.246 0.000 2.549 77 L HA 0.137 4.477 4.340 0.000 0.000 0.230 77 L C 2.205 179.180 176.870 0.176 0.000 1.162 77 L CA 0.642 55.602 54.840 0.201 0.000 0.834 77 L CB -0.297 41.889 42.059 0.211 0.000 0.947 77 L HN 0.455 nan 8.230 nan 0.000 0.452 78 G N 0.229 109.140 108.800 0.185 0.000 2.176 78 G HA2 -0.253 3.707 3.960 0.000 0.000 0.232 78 G HA3 -0.253 3.707 3.960 0.000 0.000 0.232 78 G C 0.237 175.268 174.900 0.217 0.000 0.986 78 G CA -0.389 44.814 45.100 0.172 0.000 0.643 78 G HN 0.260 nan 8.290 nan 0.000 0.522 79 I N 2.577 123.310 120.570 0.272 0.000 2.471 79 I HA 0.414 4.584 4.170 0.000 0.000 0.286 79 I C 0.836 177.210 176.117 0.429 0.000 1.079 79 I CA 0.838 62.342 61.300 0.340 0.000 1.398 79 I CB 1.047 39.229 38.000 0.303 0.000 1.403 79 I HN 0.286 nan 8.210 nan 0.000 0.530 80 T N 3.759 118.531 114.554 0.364 0.000 2.881 80 T HA 0.652 5.002 4.350 0.000 0.000 0.291 80 T C -0.771 173.923 174.700 -0.009 0.000 0.990 80 T CA -0.856 61.372 62.100 0.213 0.000 0.976 80 T CB 1.643 70.576 68.868 0.110 0.000 0.970 80 T HN 0.692 nan 8.240 nan 0.000 0.438 81 Q N 1.434 121.317 119.800 0.138 0.000 2.534 81 Q HA 0.669 5.009 4.340 0.000 0.000 0.290 81 Q C -0.336 175.818 176.000 0.257 0.000 0.991 81 Q CA -1.299 54.531 55.803 0.046 0.000 0.783 81 Q CB 1.219 29.863 28.738 -0.157 0.000 1.470 81 Q HN 0.734 nan 8.270 nan 0.000 0.406 82 S N 0.426 116.297 115.700 0.286 0.000 2.680 82 S HA 0.231 4.701 4.470 0.000 0.000 0.249 82 S C 0.485 175.288 174.600 0.339 0.000 1.358 82 S CA -0.552 57.806 58.200 0.264 0.000 0.963 82 S CB 0.019 63.343 63.200 0.207 0.000 0.984 82 S HN 0.487 nan 8.310 nan 0.000 0.584 83 L N 0.569 121.881 121.223 0.148 0.000 2.453 83 L HA 0.493 4.833 4.340 0.000 0.000 0.261 83 L C 1.704 178.561 176.870 -0.022 0.000 1.179 83 L CA 0.411 55.303 54.840 0.087 0.000 0.813 83 L CB -0.048 42.021 42.059 0.017 0.000 1.110 83 L HN 1.154 nan 8.230 nan 0.000 0.466 84 G N 0.692 109.509 108.800 0.028 0.000 2.155 84 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 84 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 84 G C -0.306 174.594 174.900 0.000 0.000 0.983 84 G CA -0.226 44.854 45.100 -0.033 0.000 0.676 84 G HN 0.573 nan 8.290 nan 0.000 0.528 85 W N 0.841 122.246 121.300 0.176 0.000 2.272 85 W HA 0.602 5.262 4.660 0.000 0.000 0.318 85 W C 0.717 177.382 176.519 0.243 0.000 1.255 85 W CA -0.518 56.921 57.345 0.158 0.000 1.200 85 W CB 0.712 30.236 29.460 0.106 0.000 1.170 85 W HN 0.118 nan 8.180 nan 0.000 0.549 86 E N 1.565 122.038 120.200 0.455 0.000 2.187 86 E HA 0.083 4.434 4.350 0.000 0.000 0.268 86 E C -1.071 175.737 176.600 0.347 0.000 0.896 86 E CA -1.158 55.458 56.400 0.361 0.000 0.766 86 E CB 1.387 31.222 29.700 0.226 0.000 1.142 86 E HN 0.283 nan 8.360 nan 0.000 0.408 87 H N 3.296 122.479 119.070 0.187 0.000 2.690 87 H HA 0.213 4.769 4.556 0.000 0.000 0.314 87 H C -1.361 174.084 175.328 0.195 0.000 1.069 87 H CA -0.394 55.697 56.048 0.073 0.000 1.436 87 H CB 0.079 29.821 29.762 -0.032 0.000 1.462 87 H HN 0.425 nan 8.280 nan 0.000 0.511 88 Y N 1.395 121.557 120.300 -0.230 0.000 2.570 88 Y HA 0.409 4.959 4.550 0.000 0.000 0.345 88 Y C 0.819 176.506 175.900 -0.355 0.000 1.014 88 Y CA -1.397 56.543 58.100 -0.267 0.000 1.063 88 Y CB 1.027 39.424 38.460 -0.105 0.000 1.272 88 Y HN 0.574 nan 8.280 nan 0.000 0.477 89 E N 0.723 120.728 120.200 -0.325 0.000 2.072 89 E HA 0.069 4.420 4.350 0.000 0.000 0.190 89 E C -0.212 176.206 176.600 -0.304 0.000 0.982 89 E CA 1.522 57.730 56.400 -0.319 0.000 0.803 89 E CB 0.245 29.843 29.700 -0.169 0.000 0.755 89 E HN 0.615 nan 8.360 nan 0.000 0.453 90 C N -0.633 118.539 119.300 -0.213 0.000 3.170 90 C HA 0.448 4.908 4.460 0.000 0.000 0.319 90 C C -1.679 173.372 174.990 0.102 0.000 1.260 90 C CA -0.843 58.095 59.018 -0.134 0.000 1.374 90 C CB 1.181 28.877 27.740 -0.073 0.000 1.739 90 C HN 0.397 nan 8.230 nan 0.000 0.479 91 H N 2.523 121.581 119.070 -0.019 0.000 2.685 91 H HA 0.672 5.228 4.556 0.000 0.000 0.307 91 H C 0.214 175.536 175.328 -0.010 0.000 1.017 91 H CA 0.716 56.818 56.048 0.090 0.000 1.237 91 H CB 1.295 31.109 29.762 0.087 0.000 1.409 91 H HN 1.082 nan 8.280 nan 0.000 0.488 92 A N 6.465 129.135 122.820 -0.251 0.000 2.462 92 A HA 0.323 4.644 4.320 0.000 0.000 0.243 92 A C -1.822 175.550 177.584 -0.354 0.000 1.076 92 A CA -0.914 50.974 52.037 -0.249 0.000 0.773 92 A CB -0.259 18.635 19.000 -0.176 0.000 1.010 92 A HN 0.733 nan 8.150 nan 0.000 0.493 93 P HA 0.220 nan 4.420 nan 0.000 0.279 93 P C -0.460 176.755 177.300 -0.142 0.000 1.282 93 P CA -0.554 62.440 63.100 -0.177 0.000 0.788 93 P CB 0.444 32.054 31.700 -0.151 0.000 1.139 94 E N 0.486 120.633 120.200 -0.089 0.000 2.414 94 E HA -0.006 4.344 4.350 0.000 0.000 0.263 94 E C -1.505 175.097 176.600 0.003 0.000 1.000 94 E CA -1.090 55.324 56.400 0.023 0.000 0.914 94 E CB -0.067 29.770 29.700 0.228 0.000 0.948 94 E HN 0.290 nan 8.360 nan 0.000 0.444 95 P HA -0.238 nan 4.420 nan 0.000 0.219 95 P C 0.327 177.677 177.300 0.083 0.000 1.147 95 P CA 1.560 64.696 63.100 0.060 0.000 0.821 95 P CB -0.045 31.699 31.700 0.072 0.000 0.771 96 H N -3.214 115.846 119.070 -0.016 0.000 2.551 96 H HA 0.237 4.793 4.556 0.000 0.000 0.266 96 H C 0.632 175.954 175.328 -0.009 0.000 0.964 96 H CA -0.244 55.799 56.048 -0.008 0.000 1.180 96 H CB -0.428 29.334 29.762 -0.001 0.000 1.408 96 H HN 0.075 nan 8.280 nan 0.000 0.563 97 I N 2.388 122.689 120.570 -0.448 0.000 2.307 97 I HA 0.167 4.337 4.170 0.000 0.000 0.289 97 I C -1.174 174.820 176.117 -0.206 0.000 1.021 97 I CA -0.864 60.230 61.300 -0.343 0.000 1.224 97 I CB 1.307 39.046 38.000 -0.435 0.000 1.376 97 I HN 0.074 nan 8.210 nan 0.000 0.470 98 L N 7.572 128.704 121.223 -0.152 0.000 2.296 98 L HA 0.471 4.811 4.340 0.000 0.000 0.286 98 L C -0.131 176.544 176.870 -0.326 0.000 1.023 98 L CA -0.237 54.458 54.840 -0.241 0.000 0.812 98 L CB 0.977 42.899 42.059 -0.229 0.000 1.223 98 L HN 0.390 nan 8.230 nan 0.000 0.421 99 L N 3.317 124.303 121.223 -0.396 0.000 2.349 99 L HA 0.494 4.834 4.340 0.000 0.000 0.275 99 L C -0.575 175.959 176.870 -0.560 0.000 1.115 99 L CA 0.056 54.702 54.840 -0.323 0.000 0.820 99 L CB 0.447 42.379 42.059 -0.211 0.000 1.135 99 L HN 0.374 nan 8.230 nan 0.000 0.445 100 F N 1.448 121.366 119.950 -0.052 0.000 2.640 100 F HA 0.701 5.228 4.527 0.000 0.000 0.324 100 F C -0.387 175.381 175.800 -0.053 0.000 1.077 100 F CA -0.823 57.145 58.000 -0.053 0.000 0.965 100 F CB 2.050 41.014 39.000 -0.059 0.000 1.351 100 F HN 0.371 nan 8.300 nan 0.000 0.487 101 K N 0.936 121.456 120.400 0.201 0.000 2.636 101 K HA 0.479 4.799 4.320 0.000 0.000 0.268 101 K C -2.036 174.587 176.600 0.039 0.000 0.958 101 K CA -1.120 55.211 56.287 0.074 0.000 0.875 101 K CB 2.404 34.929 32.500 0.042 0.000 1.382 101 K HN 0.777 nan 8.250 nan 0.000 0.405 102 R N 1.999 122.491 120.500 -0.013 0.000 2.750 102 R HA 0.557 4.897 4.340 0.000 0.000 0.281 102 R C -2.839 173.483 176.300 0.035 0.000 0.972 102 R CA -1.666 54.415 56.100 -0.032 0.000 0.912 102 R CB 1.290 31.466 30.300 -0.208 0.000 1.187 102 R HN 0.413 nan 8.270 nan 0.000 0.464 103 P HA 0.113 nan 4.420 nan 0.000 0.267 103 P C 0.863 178.260 177.300 0.162 0.000 1.205 103 P CA -0.337 62.823 63.100 0.100 0.000 0.765 103 P CB 0.692 32.446 31.700 0.091 0.000 0.828 104 L N 1.802 123.095 121.223 0.118 0.000 2.197 104 L HA -0.206 4.134 4.340 0.000 0.000 0.215 104 L C 1.291 178.232 176.870 0.119 0.000 1.095 104 L CA 1.320 56.239 54.840 0.131 0.000 0.764 104 L CB -0.451 41.649 42.059 0.068 0.000 0.897 104 L HN 0.560 nan 8.230 nan 0.000 0.436 105 N N -1.231 117.515 118.700 0.077 0.000 2.839 105 N HA -0.056 4.684 4.740 0.000 0.000 0.314 105 N C 0.849 176.364 175.510 0.009 0.000 1.449 105 N CA -0.366 52.681 53.050 -0.006 0.000 1.050 105 N CB -0.037 38.447 38.487 -0.006 0.000 1.364 105 N HN 0.420 nan 8.380 nan 0.000 0.512 106 Y N -0.228 120.071 120.300 -0.001 0.000 2.352 106 Y HA 0.120 4.670 4.550 0.000 0.000 0.292 106 Y C 1.681 177.579 175.900 -0.003 0.000 1.136 106 Y CA 0.472 58.571 58.100 -0.001 0.000 1.227 106 Y CB -0.319 38.139 38.460 -0.003 0.000 0.991 106 Y HN 0.086 nan 8.280 nan 0.000 0.545 107 E N 1.218 121.083 120.200 -0.558 0.000 2.028 107 E HA -0.123 4.227 4.350 0.000 0.000 0.191 107 E C 2.553 179.052 176.600 -0.168 0.000 0.988 107 E CA 1.072 57.226 56.400 -0.410 0.000 0.799 107 E CB -0.354 29.043 29.700 -0.504 0.000 0.755 107 E HN 0.544 nan 8.360 nan 0.000 0.447 108 A N 1.536 124.274 122.820 -0.137 0.000 1.903 108 A HA -0.331 3.989 4.320 0.000 0.000 0.219 108 A C 1.938 179.498 177.584 -0.039 0.000 1.191 108 A CA 2.092 54.086 52.037 -0.071 0.000 0.638 108 A CB -0.670 18.299 19.000 -0.051 0.000 0.823 108 A HN 0.238 nan 8.150 nan 0.000 0.451 109 E N -0.462 119.726 120.200 -0.020 0.000 2.150 109 E HA -0.080 4.270 4.350 0.000 0.000 0.193 109 E C 1.890 178.498 176.600 0.013 0.000 0.985 109 E CA 1.009 57.414 56.400 0.009 0.000 0.814 109 E CB -0.216 29.505 29.700 0.035 0.000 0.752 109 E HN 0.673 nan 8.360 nan 0.000 0.466 110 L N -0.005 121.224 121.223 0.011 0.000 2.162 110 L HA 0.010 4.350 4.340 0.000 0.000 0.205 110 L C 2.587 179.456 176.870 -0.002 0.000 1.086 110 L CA 0.527 55.379 54.840 0.019 0.000 0.778 110 L CB -0.205 41.878 42.059 0.041 0.000 0.928 110 L HN -0.005 nan 8.230 nan 0.000 0.446 111 R N 0.512 120.998 120.500 -0.022 0.000 2.115 111 R HA -0.111 4.229 4.340 0.000 0.000 0.230 111 R C 2.353 178.644 176.300 -0.015 0.000 1.111 111 R CA 1.229 57.315 56.100 -0.025 0.000 0.976 111 R CB -0.130 30.145 30.300 -0.042 0.000 0.870 111 R HN 0.335 nan 8.270 nan 0.000 0.445 112 A N 0.386 123.199 122.820 -0.012 0.000 1.858 112 A HA -0.061 4.259 4.320 0.000 0.000 0.216 112 A C 2.111 179.694 177.584 -0.001 0.000 1.190 112 A CA 1.635 53.668 52.037 -0.006 0.000 0.617 112 A CB -0.653 18.345 19.000 -0.003 0.000 0.827 112 A HN 0.437 nan 8.150 nan 0.000 0.443 113 A N -1.547 121.274 122.820 0.003 0.000 2.278 113 A HA 0.411 4.731 4.320 0.000 0.000 0.212 113 A C 1.934 179.521 177.584 0.004 0.000 1.213 113 A CA 1.548 53.589 52.037 0.006 0.000 0.840 113 A CB -1.193 17.813 19.000 0.011 0.000 0.866 113 A HN 0.630 nan 8.150 nan 0.000 0.489 114 T N -1.032 113.523 114.554 0.000 0.000 2.852 114 T HA 0.313 4.663 4.350 0.000 0.000 0.256 114 T C 2.013 176.712 174.700 -0.002 0.000 1.038 114 T CA 1.723 63.822 62.100 -0.001 0.000 1.141 114 T CB -0.271 68.594 68.868 -0.006 0.000 0.869 114 T HN 0.521 nan 8.240 nan 0.000 0.439 115 A N 1.042 123.859 122.820 -0.004 0.000 2.021 115 A HA 0.565 4.885 4.320 0.000 0.000 0.216 115 A C 2.838 180.421 177.584 -0.002 0.000 1.163 115 A CA 1.436 53.471 52.037 -0.003 0.000 0.676 115 A CB -0.844 18.153 19.000 -0.005 0.000 0.818 115 A HN 0.718 nan 8.150 nan 0.000 0.453 116 A N 0.565 123.384 122.820 -0.001 0.000 1.881 116 A HA -0.084 4.236 4.320 0.000 0.000 0.219 116 A C 2.545 180.130 177.584 0.001 0.000 1.215 116 A CA 3.085 55.123 52.037 0.001 0.000 0.648 116 A CB -1.456 17.545 19.000 0.003 0.000 0.832 116 A HN 1.488 nan 8.150 nan 0.000 0.455 117 A N -1.600 121.222 122.820 0.002 0.000 1.941 117 A HA -0.223 4.097 4.320 0.000 0.000 0.233 117 A C 1.875 179.460 177.584 0.002 0.000 1.649 117 A CA 3.685 55.724 52.037 0.002 0.000 0.726 117 A CB -1.909 17.092 19.000 0.002 0.000 0.843 117 A HN 1.692 nan 8.150 nan 0.000 0.511 118 Q N 0.000 119.800 119.800 0.001 0.000 2.315 118 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 118 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 118 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481