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 1nu0_1_B DATA FIRST_RESID 2 DATA SEQUENCE SGTLXAFDFG TKSIGVAVGQ RITGTARPLP AIKAQDGTPD WNIIERLLKE DATA SEQUENCE WQPDEIIVGL PLNXDGTEQP LTARARKFAN RIHGRFGVEV KLHDERLSTV DATA SEQUENCE EAXXXXXXXX XXXXXXXXXV DSASAVIILE SYXEQGY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.635 174.600 0.058 0.000 1.055 2 S CA 0.000 58.231 58.200 0.052 0.000 1.107 2 S CB 0.000 63.242 63.200 0.070 0.000 0.593 3 G N 1.034 109.867 108.800 0.055 0.000 2.141 3 G HA2 -0.134 3.827 3.960 0.002 0.000 0.242 3 G HA3 -0.134 3.827 3.960 0.002 0.000 0.242 3 G C 0.043 174.978 174.900 0.058 0.000 0.982 3 G CA 0.367 45.498 45.100 0.052 0.000 0.662 3 G HN 1.092 nan 8.290 nan 0.000 0.527 4 T N 0.528 115.124 114.554 0.069 0.000 2.856 4 T HA 0.745 5.096 4.350 0.002 0.000 0.283 4 T C -0.125 174.581 174.700 0.009 0.000 1.008 4 T CA -0.445 61.690 62.100 0.060 0.000 0.997 4 T CB 2.095 71.057 68.868 0.157 0.000 0.992 4 T HN 0.242 nan 8.240 nan 0.000 0.454 8 F N 0.799 120.777 119.950 0.047 0.000 2.520 8 F HA 0.591 5.119 4.527 0.002 0.000 0.322 8 F C -0.036 175.828 175.800 0.106 0.000 1.103 8 F CA -0.325 57.744 58.000 0.115 0.000 0.926 8 F CB 2.434 41.644 39.000 0.351 0.000 1.154 8 F HN 0.604 nan 8.300 nan 0.000 0.453 9 D N 2.941 123.470 120.400 0.214 0.000 2.461 9 D HA 0.196 4.837 4.640 0.002 0.000 0.240 9 D C -0.979 175.358 176.300 0.062 0.000 1.094 9 D CA -0.304 53.772 54.000 0.128 0.000 0.868 9 D CB 0.308 41.133 40.800 0.042 0.000 1.062 9 D HN 0.261 nan 8.370 nan 0.000 0.530 10 F N 3.356 123.279 119.950 -0.045 0.000 2.529 10 F HA 0.539 5.067 4.527 0.002 0.000 0.365 10 F C 0.594 176.313 175.800 -0.134 0.000 1.102 10 F CA 0.608 58.480 58.000 -0.213 0.000 1.271 10 F CB 0.760 39.630 39.000 -0.218 0.000 1.120 10 F HN 0.349 nan 8.300 nan 0.000 0.579 11 G N 2.441 110.543 108.800 -1.163 0.000 2.695 11 G HA2 0.370 4.332 3.960 0.002 0.000 0.290 11 G HA3 0.370 4.332 3.960 0.002 0.000 0.290 11 G C 0.042 174.400 174.900 -0.904 0.000 1.410 11 G CA -0.149 44.504 45.100 -0.745 0.000 0.844 11 G HN 0.728 nan 8.290 nan 0.000 0.478 12 T N -2.033 112.251 114.554 -0.449 0.000 2.896 12 T HA -0.025 4.327 4.350 0.002 0.000 0.263 12 T C 1.729 176.291 174.700 -0.230 0.000 1.050 12 T CA 1.572 63.499 62.100 -0.287 0.000 1.140 12 T CB -0.122 68.674 68.868 -0.119 0.000 0.877 12 T HN 0.619 nan 8.240 nan 0.000 0.457 13 K N 0.036 120.312 120.400 -0.208 0.000 2.355 13 K HA 0.430 4.752 4.320 0.002 0.000 0.198 13 K C 0.465 176.961 176.600 -0.173 0.000 1.039 13 K CA -0.359 55.836 56.287 -0.154 0.000 1.075 13 K CB 0.665 33.103 32.500 -0.104 0.000 0.870 13 K HN 0.193 nan 8.250 nan 0.000 0.540 14 S N 0.447 116.005 115.700 -0.238 0.000 2.535 14 S HA 0.478 4.950 4.470 0.002 0.000 0.272 14 S C -1.723 172.701 174.600 -0.294 0.000 1.149 14 S CA -0.856 57.217 58.200 -0.212 0.000 0.888 14 S CB 1.065 64.177 63.200 -0.146 0.000 1.110 14 S HN 0.266 nan 8.310 nan 0.000 0.463 15 I N 3.493 123.914 120.570 -0.249 0.000 2.382 15 I HA 0.448 4.620 4.170 0.002 0.000 0.286 15 I C 0.997 177.076 176.117 -0.063 0.000 1.002 15 I CA -0.663 60.498 61.300 -0.231 0.000 1.135 15 I CB 1.577 39.402 38.000 -0.290 0.000 1.288 15 I HN 0.734 nan 8.210 nan 0.000 0.448 16 G N 5.460 114.236 108.800 -0.041 0.000 2.503 16 G HA2 0.522 4.483 3.960 0.002 0.000 0.257 16 G HA3 0.522 4.483 3.960 0.002 0.000 0.257 16 G C -0.585 174.318 174.900 0.005 0.000 1.214 16 G CA -0.162 44.923 45.100 -0.025 0.000 0.839 16 G HN 0.371 nan 8.290 nan 0.000 0.559 17 V N 0.355 120.224 119.914 -0.076 0.000 2.760 17 V HA 0.803 4.924 4.120 0.002 0.000 0.309 17 V C 0.126 176.059 176.094 -0.268 0.000 1.077 17 V CA -0.636 61.536 62.300 -0.214 0.000 0.910 17 V CB 1.318 33.039 31.823 -0.170 0.000 1.008 17 V HN 1.255 nan 8.190 nan 0.000 0.424 18 A N 3.388 125.988 122.820 -0.367 0.000 2.498 18 A HA 0.991 5.312 4.320 0.002 0.000 0.298 18 A C -0.879 176.444 177.584 -0.435 0.000 1.075 18 A CA -0.648 51.191 52.037 -0.330 0.000 0.714 18 A CB 2.265 21.123 19.000 -0.237 0.000 1.299 18 A HN 1.668 nan 8.150 nan 0.000 0.407 19 V N -0.694 118.951 119.914 -0.448 0.000 2.604 19 V HA 0.972 5.093 4.120 0.002 0.000 0.305 19 V C 0.143 176.050 176.094 -0.311 0.000 1.043 19 V CA 0.004 62.000 62.300 -0.506 0.000 0.888 19 V CB 1.254 32.518 31.823 -0.930 0.000 0.995 19 V HN 1.568 nan 8.190 nan 0.000 0.429 20 G N 2.364 111.028 108.800 -0.226 0.000 2.481 20 G HA2 0.606 4.567 3.960 0.002 0.000 0.315 20 G HA3 0.606 4.567 3.960 0.002 0.000 0.315 20 G C -1.341 173.519 174.900 -0.067 0.000 1.231 20 G CA -0.731 44.293 45.100 -0.126 0.000 0.968 20 G HN 0.789 nan 8.290 nan 0.000 0.482 21 Q N 0.388 120.170 119.800 -0.031 0.000 2.394 21 Q HA 0.190 4.531 4.340 0.002 0.000 0.259 21 Q C 1.408 177.413 176.000 0.008 0.000 1.021 21 Q CA -0.645 55.162 55.803 0.006 0.000 0.805 21 Q CB 1.308 30.056 28.738 0.017 0.000 1.226 21 Q HN 0.760 nan 8.270 nan 0.000 0.476 22 R N 2.344 122.854 120.500 0.018 0.000 2.200 22 R HA -0.154 4.188 4.340 0.002 0.000 0.234 22 R C 1.467 177.777 176.300 0.016 0.000 1.127 22 R CA 1.163 57.276 56.100 0.022 0.000 0.989 22 R CB -0.370 29.950 30.300 0.034 0.000 0.869 22 R HN 0.496 nan 8.270 nan 0.000 0.459 23 I N 1.783 122.363 120.570 0.017 0.000 3.251 23 I HA -0.076 4.096 4.170 0.002 0.000 0.277 23 I C 1.158 177.280 176.117 0.009 0.000 1.268 23 I CA 0.972 62.281 61.300 0.014 0.000 1.449 23 I CB 0.391 38.401 38.000 0.017 0.000 1.083 23 I HN 0.331 nan 8.210 nan 0.000 0.464 24 T N -3.609 110.949 114.554 0.007 0.000 3.043 24 T HA 0.321 4.673 4.350 0.002 0.000 0.272 24 T C 1.464 176.161 174.700 -0.004 0.000 0.990 24 T CA 0.158 62.259 62.100 0.002 0.000 0.897 24 T CB 0.046 68.916 68.868 0.003 0.000 1.111 24 T HN 0.335 nan 8.240 nan 0.000 0.529 25 G N 2.681 111.478 108.800 -0.004 0.000 2.361 25 G HA2 -0.243 3.718 3.960 0.002 0.000 0.294 25 G HA3 -0.243 3.718 3.960 0.002 0.000 0.294 25 G C 0.182 175.071 174.900 -0.018 0.000 1.004 25 G CA 0.726 45.820 45.100 -0.010 0.000 0.870 25 G HN 1.239 nan 8.290 nan 0.000 0.510 26 T N -2.785 111.756 114.554 -0.021 0.000 2.823 26 T HA 0.818 5.169 4.350 0.002 0.000 0.279 26 T C -0.097 174.574 174.700 -0.049 0.000 0.998 26 T CA 0.107 62.188 62.100 -0.031 0.000 0.994 26 T CB 2.433 71.287 68.868 -0.023 0.000 0.960 26 T HN 1.587 nan 8.240 nan 0.000 0.448 27 A N 3.349 126.132 122.820 -0.062 0.000 2.318 27 A HA 0.796 5.117 4.320 0.002 0.000 0.324 27 A C 0.020 177.545 177.584 -0.098 0.000 1.170 27 A CA -1.051 50.930 52.037 -0.093 0.000 0.810 27 A CB 1.026 19.970 19.000 -0.093 0.000 1.198 27 A HN 1.004 nan 8.150 nan 0.000 0.484 28 R N 3.367 123.788 120.500 -0.132 0.000 2.686 28 R HA 0.628 4.969 4.340 0.002 0.000 0.286 28 R C -3.035 173.171 176.300 -0.157 0.000 0.969 28 R CA -1.907 54.121 56.100 -0.121 0.000 0.898 28 R CB 2.443 32.682 30.300 -0.102 0.000 1.183 28 R HN 0.519 nan 8.270 nan 0.000 0.456 29 P HA 0.220 nan 4.420 nan 0.000 0.284 29 P C -0.866 176.361 177.300 -0.121 0.000 1.253 29 P CA -0.301 62.724 63.100 -0.125 0.000 0.800 29 P CB 1.381 33.031 31.700 -0.085 0.000 0.961 30 L N 3.576 124.716 121.223 -0.139 0.000 2.304 30 L HA 0.516 4.858 4.340 0.002 0.000 0.268 30 L C -2.198 174.637 176.870 -0.059 0.000 1.010 30 L CA -2.818 51.964 54.840 -0.097 0.000 0.813 30 L CB 1.529 43.502 42.059 -0.143 0.000 1.315 30 L HN 0.149 nan 8.230 nan 0.000 0.445 31 P HA 0.036 nan 4.420 nan 0.000 0.264 31 P C -0.738 176.550 177.300 -0.021 0.000 1.193 31 P CA -0.048 63.042 63.100 -0.017 0.000 0.763 31 P CB 0.587 32.288 31.700 0.002 0.000 0.810 32 A N 4.263 127.064 122.820 -0.030 0.000 2.448 32 A HA 0.206 4.527 4.320 0.002 0.000 0.239 32 A C 0.240 177.808 177.584 -0.026 0.000 1.080 32 A CA -0.128 51.889 52.037 -0.033 0.000 0.779 32 A CB -0.345 18.623 19.000 -0.052 0.000 1.026 32 A HN 0.513 nan 8.150 nan 0.000 0.499 33 I N 1.625 122.180 120.570 -0.025 0.000 2.342 33 I HA 0.135 4.307 4.170 0.002 0.000 0.291 33 I C 0.314 176.380 176.117 -0.084 0.000 1.010 33 I CA -0.224 61.053 61.300 -0.038 0.000 1.308 33 I CB 1.104 39.090 38.000 -0.023 0.000 1.400 33 I HN 0.609 nan 8.210 nan 0.000 0.488 34 K N 5.359 125.716 120.400 -0.072 0.000 2.382 34 K HA 0.537 4.859 4.320 0.002 0.000 0.275 34 K C -0.274 176.258 176.600 -0.112 0.000 1.009 34 K CA -0.224 56.013 56.287 -0.083 0.000 0.970 34 K CB 0.715 33.183 32.500 -0.054 0.000 0.934 34 K HN 0.708 nan 8.250 nan 0.000 0.479 35 A N 2.488 125.231 122.820 -0.129 0.000 2.498 35 A HA 0.312 4.633 4.320 0.002 0.000 0.298 35 A C -1.439 176.088 177.584 -0.094 0.000 1.075 35 A CA -0.966 50.988 52.037 -0.139 0.000 0.714 35 A CB 1.326 20.184 19.000 -0.237 0.000 1.299 35 A HN 0.746 nan 8.150 nan 0.000 0.407 36 Q N 0.818 120.586 119.800 -0.055 0.000 2.363 36 Q HA 0.551 4.892 4.340 0.002 0.000 0.265 36 Q C -1.337 174.657 176.000 -0.010 0.000 1.032 36 Q CA -0.634 55.153 55.803 -0.028 0.000 0.746 36 Q CB 0.972 29.707 28.738 -0.004 0.000 1.237 36 Q HN 0.588 nan 8.270 nan 0.000 0.475 37 D N 2.531 122.919 120.400 -0.021 0.000 2.723 37 D HA -0.193 4.449 4.640 0.002 0.000 0.236 37 D C 0.913 177.238 176.300 0.041 0.000 1.138 37 D CA 2.038 56.043 54.000 0.009 0.000 0.676 37 D CB -1.171 39.649 40.800 0.034 0.000 1.069 37 D HN 1.162 nan 8.370 nan 0.000 0.430 38 G N -1.707 107.072 108.800 -0.035 0.000 2.179 38 G HA2 -0.328 3.633 3.960 0.002 0.000 0.260 38 G HA3 -0.328 3.633 3.960 0.002 0.000 0.260 38 G C 0.520 175.484 174.900 0.106 0.000 0.977 38 G CA 0.417 45.521 45.100 0.006 0.000 0.641 38 G HN 0.539 nan 8.290 nan 0.000 0.533 39 T N 4.184 118.779 114.554 0.069 0.000 2.727 39 T HA 0.559 4.910 4.350 0.002 0.000 0.298 39 T C -1.869 172.816 174.700 -0.025 0.000 0.942 39 T CA -0.526 61.636 62.100 0.104 0.000 0.997 39 T CB 2.513 71.465 68.868 0.141 0.000 0.917 39 T HN 0.309 nan 8.240 nan 0.000 0.487 40 P HA 0.298 nan 4.420 nan 0.000 0.284 40 P C -0.856 176.281 177.300 -0.272 0.000 1.287 40 P CA -0.664 62.267 63.100 -0.282 0.000 0.824 40 P CB 0.940 32.361 31.700 -0.465 0.000 1.180 41 D N 0.066 120.364 120.400 -0.171 0.000 2.352 41 D HA 0.046 4.687 4.640 0.002 0.000 0.245 41 D C 0.590 176.838 176.300 -0.088 0.000 1.224 41 D CA -0.225 53.747 54.000 -0.047 0.000 0.879 41 D CB -0.100 40.702 40.800 0.003 0.000 1.057 41 D HN 0.229 nan 8.370 nan 0.000 0.491 42 W N 3.134 124.515 121.300 0.136 0.000 2.392 42 W HA -0.085 4.576 4.660 0.001 0.000 0.279 42 W C 1.874 178.515 176.519 0.204 0.000 1.225 42 W CA 0.440 57.904 57.345 0.198 0.000 1.233 42 W CB -0.418 29.159 29.460 0.195 0.000 1.122 42 W HN 0.523 nan 8.180 nan 0.000 0.561 43 N N 0.199 119.073 118.700 0.290 0.000 2.289 43 N HA -0.131 4.611 4.740 0.002 0.000 0.184 43 N C 1.533 177.103 175.510 0.100 0.000 1.016 43 N CA 1.162 54.330 53.050 0.195 0.000 0.872 43 N CB -0.309 38.261 38.487 0.139 0.000 0.973 43 N HN 0.132 nan 8.380 nan 0.000 0.433 44 I N 0.621 121.231 120.570 0.068 0.000 2.286 44 I HA -0.179 3.992 4.170 0.002 0.000 0.245 44 I C 1.695 177.830 176.117 0.031 0.000 1.104 44 I CA 0.566 61.889 61.300 0.037 0.000 1.397 44 I CB -0.068 37.942 38.000 0.017 0.000 1.072 44 I HN 0.133 nan 8.210 nan 0.000 0.417 45 I N 0.800 121.377 120.570 0.011 0.000 2.179 45 I HA -0.301 3.871 4.170 0.002 0.000 0.242 45 I C 2.516 178.517 176.117 -0.194 0.000 1.088 45 I CA 1.660 62.951 61.300 -0.016 0.000 1.357 45 I CB -1.342 36.662 38.000 0.007 0.000 1.051 45 I HN 0.381 nan 8.210 nan 0.000 0.409 46 E N 1.104 121.106 120.200 -0.331 0.000 2.077 46 E HA -0.266 4.086 4.350 0.002 0.000 0.193 46 E C 2.455 178.909 176.600 -0.243 0.000 0.989 46 E CA 1.218 57.234 56.400 -0.641 0.000 0.800 46 E CB -0.040 29.471 29.700 -0.316 0.000 0.746 46 E HN 0.296 nan 8.360 nan 0.000 0.452 47 R N 0.217 120.667 120.500 -0.082 0.000 2.083 47 R HA -0.150 4.192 4.340 0.002 0.000 0.237 47 R C 2.507 178.826 176.300 0.032 0.000 1.137 47 R CA 1.430 57.522 56.100 -0.015 0.000 0.951 47 R CB -0.274 30.038 30.300 0.020 0.000 0.851 47 R HN 0.249 nan 8.270 nan 0.000 0.434 48 L N 0.657 121.931 121.223 0.085 0.000 2.042 48 L HA -0.218 4.124 4.340 0.002 0.000 0.210 48 L C 2.404 179.410 176.870 0.226 0.000 1.076 48 L CA 1.193 56.167 54.840 0.224 0.000 0.749 48 L CB -0.355 41.841 42.059 0.228 0.000 0.893 48 L HN 0.292 nan 8.230 nan 0.000 0.432 49 L N -0.552 120.719 121.223 0.081 0.000 2.083 49 L HA -0.232 4.110 4.340 0.002 0.000 0.209 49 L C 2.566 179.468 176.870 0.054 0.000 1.083 49 L CA 1.402 56.278 54.840 0.061 0.000 0.752 49 L CB -0.490 41.527 42.059 -0.070 0.000 0.899 49 L HN 0.272 nan 8.230 nan 0.000 0.433 50 K N 0.009 120.414 120.400 0.007 0.000 2.076 50 K HA -0.125 4.196 4.320 0.002 0.000 0.204 50 K C 1.972 178.541 176.600 -0.051 0.000 1.051 50 K CA 1.008 57.287 56.287 -0.014 0.000 0.949 50 K CB -0.049 32.434 32.500 -0.029 0.000 0.726 50 K HN 0.273 nan 8.250 nan 0.000 0.443 51 E N -0.457 119.697 120.200 -0.077 0.000 2.153 51 E HA -0.176 4.175 4.350 0.002 0.000 0.194 51 E C 1.227 177.512 176.600 -0.526 0.000 0.988 51 E CA 1.281 57.502 56.400 -0.298 0.000 0.811 51 E CB 0.050 29.578 29.700 -0.286 0.000 0.746 51 E HN 0.403 nan 8.360 nan 0.000 0.466 52 W N -0.226 121.061 121.300 -0.022 0.000 2.940 52 W HA 0.192 4.853 4.660 0.002 0.000 0.297 52 W C -0.051 176.457 176.519 -0.018 0.000 1.149 52 W CA -0.338 56.993 57.345 -0.024 0.000 1.564 52 W CB 0.517 29.956 29.460 -0.035 0.000 1.010 52 W HN -0.187 nan 8.180 nan 0.000 0.578 53 Q N 1.147 121.040 119.800 0.155 0.000 2.417 53 Q HA -0.195 4.147 4.340 0.002 0.000 0.350 53 Q C -2.312 173.758 176.000 0.117 0.000 1.364 53 Q CA 0.034 55.899 55.803 0.103 0.000 1.024 53 Q CB -1.576 27.196 28.738 0.055 0.000 1.235 53 Q HN 0.109 nan 8.270 nan 0.000 0.388 54 P HA -0.051 nan 4.420 nan 0.000 0.268 54 P C 0.092 177.430 177.300 0.062 0.000 1.205 54 P CA 0.018 63.170 63.100 0.085 0.000 0.771 54 P CB 0.724 32.450 31.700 0.043 0.000 0.858 55 D N 1.084 121.514 120.400 0.050 0.000 2.224 55 D HA -0.035 4.606 4.640 0.002 0.000 0.205 55 D C 0.310 176.637 176.300 0.045 0.000 0.965 55 D CA 1.447 55.477 54.000 0.050 0.000 0.852 55 D CB 0.476 41.308 40.800 0.052 0.000 0.947 55 D HN 0.566 nan 8.370 nan 0.000 0.494 56 E N -0.360 119.849 120.200 0.015 0.000 2.343 56 E HA 0.470 4.821 4.350 0.002 0.000 0.278 56 E C -0.743 175.818 176.600 -0.066 0.000 0.910 56 E CA -0.494 55.899 56.400 -0.011 0.000 0.757 56 E CB 2.792 32.482 29.700 -0.016 0.000 1.218 56 E HN -0.108 nan 8.360 nan 0.000 0.435 57 I N 3.225 123.776 120.570 -0.032 0.000 2.389 57 I HA 0.426 4.598 4.170 0.002 0.000 0.288 57 I C -0.718 175.388 176.117 -0.019 0.000 0.999 57 I CA -0.631 60.673 61.300 0.006 0.000 1.129 57 I CB 1.173 39.254 38.000 0.134 0.000 1.288 57 I HN 0.315 nan 8.210 nan 0.000 0.444 58 I N 6.704 127.232 120.570 -0.071 0.000 2.433 58 I HA 0.456 4.627 4.170 0.002 0.000 0.292 58 I C -0.624 175.573 176.117 0.132 0.000 1.001 58 I CA -0.768 60.489 61.300 -0.071 0.000 1.119 58 I CB 2.143 39.929 38.000 -0.357 0.000 1.289 58 I HN 0.149 nan 8.210 nan 0.000 0.438 59 V N 4.506 124.546 119.914 0.211 0.000 2.495 59 V HA 0.565 4.686 4.120 0.002 0.000 0.298 59 V C 0.581 176.838 176.094 0.272 0.000 1.031 59 V CA -0.738 61.754 62.300 0.321 0.000 0.871 59 V CB 1.753 33.785 31.823 0.349 0.000 0.988 59 V HN 0.885 nan 8.190 nan 0.000 0.432 60 G N 3.407 112.370 108.800 0.271 0.000 2.398 60 G HA2 0.420 4.382 3.960 0.002 0.000 0.246 60 G HA3 0.420 4.382 3.960 0.002 0.000 0.246 60 G C -0.881 174.148 174.900 0.216 0.000 1.289 60 G CA -0.090 45.169 45.100 0.265 0.000 0.869 60 G HN 0.572 nan 8.290 nan 0.000 0.543 61 L N 4.962 126.287 121.223 0.171 0.000 2.316 61 L HA 0.469 4.811 4.340 0.002 0.000 0.280 61 L C -1.962 174.958 176.870 0.085 0.000 1.006 61 L CA -2.458 52.449 54.840 0.112 0.000 0.836 61 L CB 2.086 44.194 42.059 0.082 0.000 1.221 61 L HN 0.292 nan 8.230 nan 0.000 0.418 62 P HA 0.073 nan 4.420 nan 0.000 0.231 62 P C -0.615 176.713 177.300 0.047 0.000 1.756 62 P CA 0.151 63.294 63.100 0.071 0.000 0.990 62 P CB -0.295 31.457 31.700 0.086 0.000 1.973 63 L N 0.984 122.226 121.223 0.032 0.000 2.379 63 L HA 0.277 4.618 4.340 0.002 0.000 0.269 63 L C 1.229 178.109 176.870 0.016 0.000 1.084 63 L CA -0.775 54.077 54.840 0.020 0.000 0.802 63 L CB 0.572 42.636 42.059 0.010 0.000 1.175 63 L HN 0.108 nan 8.230 nan 0.000 0.448 67 G N 0.392 109.194 108.800 0.002 0.000 2.217 67 G HA2 -0.262 3.699 3.960 0.002 0.000 0.246 67 G HA3 -0.262 3.699 3.960 0.002 0.000 0.246 67 G C 0.585 175.488 174.900 0.004 0.000 0.990 67 G CA 0.794 45.895 45.100 0.001 0.000 0.627 67 G HN 1.077 nan 8.290 nan 0.000 0.522 68 T N -0.727 113.831 114.554 0.006 0.000 2.766 68 T HA 0.567 4.918 4.350 0.002 0.000 0.295 68 T C 0.137 174.844 174.700 0.012 0.000 1.024 68 T CA 0.028 62.133 62.100 0.008 0.000 1.018 68 T CB 1.680 70.553 68.868 0.008 0.000 1.002 68 T HN 0.402 nan 8.240 nan 0.000 0.532 69 E N 1.151 121.359 120.200 0.014 0.000 2.266 69 E HA 0.237 4.588 4.350 0.002 0.000 0.277 69 E C 0.089 176.703 176.600 0.023 0.000 1.018 69 E CA -0.851 55.560 56.400 0.019 0.000 0.840 69 E CB 0.866 30.578 29.700 0.019 0.000 1.082 69 E HN 0.483 nan 8.360 nan 0.000 0.395 70 Q N 1.616 121.435 119.800 0.030 0.000 2.180 70 Q HA 0.371 4.713 4.340 0.002 0.000 0.241 70 Q C -2.228 173.796 176.000 0.041 0.000 0.970 70 Q CA -1.981 53.842 55.803 0.034 0.000 0.919 70 Q CB 0.635 29.397 28.738 0.040 0.000 1.222 70 Q HN 0.309 nan 8.270 nan 0.000 0.482 71 P HA 0.163 nan 4.420 nan 0.000 0.272 71 P C 0.027 177.374 177.300 0.078 0.000 1.223 71 P CA 0.108 63.239 63.100 0.052 0.000 0.784 71 P CB 0.492 32.220 31.700 0.046 0.000 0.923 72 L N -1.436 119.845 121.223 0.096 0.000 4.383 72 L HA -0.266 4.075 4.340 0.002 0.000 0.402 72 L C 1.444 178.366 176.870 0.086 0.000 0.803 72 L CA 1.045 55.977 54.840 0.153 0.000 2.175 72 L CB -2.401 39.806 42.059 0.245 0.000 1.434 72 L HN 0.354 nan 8.230 nan 0.000 0.591 73 T N 0.093 114.679 114.554 0.054 0.000 2.652 73 T HA -0.170 4.181 4.350 0.002 0.000 0.267 73 T C 1.872 176.565 174.700 -0.011 0.000 1.039 73 T CA 2.130 64.247 62.100 0.029 0.000 1.153 73 T CB -0.134 68.750 68.868 0.028 0.000 0.863 73 T HN 0.584 nan 8.240 nan 0.000 0.428 74 A N 1.597 124.408 122.820 -0.014 0.000 1.933 74 A HA -0.118 4.203 4.320 0.002 0.000 0.218 74 A C 2.361 179.890 177.584 -0.093 0.000 1.175 74 A CA 1.528 53.545 52.037 -0.033 0.000 0.628 74 A CB -0.480 18.513 19.000 -0.012 0.000 0.814 74 A HN 0.437 nan 8.150 nan 0.000 0.444 75 R N -0.518 119.896 120.500 -0.143 0.000 2.115 75 R HA 0.034 4.376 4.340 0.002 0.000 0.230 75 R C 2.375 178.207 176.300 -0.781 0.000 1.111 75 R CA 1.055 56.938 56.100 -0.362 0.000 0.976 75 R CB -0.379 29.786 30.300 -0.224 0.000 0.870 75 R HN 0.505 nan 8.270 nan 0.000 0.445 76 A N 1.159 123.634 122.820 -0.575 0.000 1.897 76 A HA -0.142 4.179 4.320 0.002 0.000 0.215 76 A C 2.109 179.641 177.584 -0.088 0.000 1.181 76 A CA 1.111 52.912 52.037 -0.393 0.000 0.620 76 A CB -0.405 18.584 19.000 -0.017 0.000 0.821 76 A HN 0.222 nan 8.150 nan 0.000 0.443 77 R N 0.149 120.612 120.500 -0.061 0.000 2.091 77 R HA -0.163 4.178 4.340 0.002 0.000 0.238 77 R C 1.992 178.288 176.300 -0.006 0.000 1.136 77 R CA 1.942 58.039 56.100 -0.006 0.000 0.959 77 R CB -0.265 30.030 30.300 -0.008 0.000 0.856 77 R HN 0.506 nan 8.270 nan 0.000 0.437 78 K N -0.364 120.012 120.400 -0.040 0.000 2.057 78 K HA -0.168 4.153 4.320 0.002 0.000 0.207 78 K C 1.939 178.574 176.600 0.058 0.000 1.049 78 K CA 1.550 57.832 56.287 -0.008 0.000 0.931 78 K CB -0.346 32.142 32.500 -0.019 0.000 0.714 78 K HN 0.134 nan 8.250 nan 0.000 0.440 79 F N 1.950 121.830 119.950 -0.116 0.000 2.095 79 F HA -0.242 4.286 4.527 0.002 0.000 0.298 79 F C 2.201 178.059 175.800 0.097 0.000 1.104 79 F CA 1.520 59.542 58.000 0.036 0.000 1.232 79 F CB -0.532 38.404 39.000 -0.106 0.000 0.987 79 F HN -0.015 nan 8.300 nan 0.000 0.475 80 A N 0.564 123.385 122.820 0.002 0.000 1.908 80 A HA -0.235 4.086 4.320 0.002 0.000 0.218 80 A C 2.060 179.622 177.584 -0.038 0.000 1.181 80 A CA 1.973 53.975 52.037 -0.058 0.000 0.627 80 A CB -1.007 18.030 19.000 0.061 0.000 0.818 80 A HN 0.535 nan 8.150 nan 0.000 0.445 81 N N -0.271 118.426 118.700 -0.006 0.000 2.166 81 N HA -0.115 4.627 4.740 0.002 0.000 0.186 81 N C 1.735 177.220 175.510 -0.041 0.000 1.019 81 N CA 1.084 54.144 53.050 0.017 0.000 0.856 81 N CB -0.404 38.087 38.487 0.005 0.000 0.993 81 N HN 0.358 nan 8.380 nan 0.000 0.426 82 R N 0.724 121.152 120.500 -0.119 0.000 2.115 82 R HA 0.101 4.443 4.340 0.002 0.000 0.226 82 R C 2.251 178.352 176.300 -0.332 0.000 1.100 82 R CA 0.331 56.257 56.100 -0.291 0.000 0.980 82 R CB -0.639 29.432 30.300 -0.382 0.000 0.875 82 R HN 0.352 nan 8.270 nan 0.000 0.445 83 I N -0.170 120.309 120.570 -0.152 0.000 2.179 83 I HA -0.296 3.875 4.170 0.002 0.000 0.242 83 I C 2.544 178.680 176.117 0.032 0.000 1.088 83 I CA 1.513 62.830 61.300 0.029 0.000 1.357 83 I CB -0.412 37.567 38.000 -0.035 0.000 1.051 83 I HN 0.177 nan 8.210 nan 0.000 0.409 84 H N 1.082 120.110 119.070 -0.070 0.000 2.353 84 H HA -0.084 4.474 4.556 0.003 0.000 0.300 84 H C 1.900 177.164 175.328 -0.106 0.000 1.090 84 H CA 1.730 57.751 56.048 -0.046 0.000 1.327 84 H CB -0.484 29.255 29.762 -0.038 0.000 1.383 84 H HN 0.224 nan 8.280 nan 0.000 0.508 85 G N -1.234 107.342 108.800 -0.374 0.000 3.327 85 G HA2 0.061 4.022 3.960 0.002 0.000 0.240 85 G HA3 0.061 4.022 3.960 0.002 0.000 0.240 85 G C 1.416 176.047 174.900 -0.448 0.000 1.222 85 G CA 0.304 45.134 45.100 -0.450 0.000 0.871 85 G HN 0.399 nan 8.290 nan 0.000 0.525 86 R N -1.183 119.000 120.500 -0.528 0.000 2.840 86 R HA 0.288 4.629 4.340 0.002 0.000 0.173 86 R C 0.624 176.487 176.300 -0.728 0.000 0.791 86 R CA 0.215 55.859 56.100 -0.759 0.000 1.069 86 R CB -0.231 29.344 30.300 -1.208 0.000 1.537 86 R HN 0.101 nan 8.270 nan 0.000 0.609 87 F N 0.720 120.618 119.950 -0.085 0.000 2.678 87 F HA 0.472 4.999 4.527 0.001 0.000 0.305 87 F C 1.218 177.003 175.800 -0.025 0.000 1.090 87 F CA 0.045 58.030 58.000 -0.025 0.000 1.272 87 F CB 0.828 39.846 39.000 0.029 0.000 1.060 87 F HN 0.330 nan 8.300 nan 0.000 0.576 88 G N 1.377 110.175 108.800 -0.004 0.000 2.225 88 G HA2 -0.238 3.723 3.960 0.002 0.000 0.267 88 G HA3 -0.238 3.723 3.960 0.002 0.000 0.267 88 G C -0.045 174.929 174.900 0.123 0.000 1.024 88 G CA 0.494 45.589 45.100 -0.007 0.000 0.784 88 G HN 0.347 nan 8.290 nan 0.000 0.507 89 V N -0.666 119.371 119.914 0.205 0.000 2.732 89 V HA 0.690 4.812 4.120 0.002 0.000 0.310 89 V C 0.582 176.843 176.094 0.277 0.000 1.053 89 V CA -0.686 61.744 62.300 0.218 0.000 0.957 89 V CB 1.860 33.801 31.823 0.196 0.000 1.018 89 V HN 0.427 nan 8.190 nan 0.000 0.452 90 E N 3.035 123.330 120.200 0.158 0.000 2.338 90 E HA 0.477 4.829 4.350 0.002 0.000 0.272 90 E C -1.453 175.179 176.600 0.053 0.000 1.029 90 E CA -0.316 56.117 56.400 0.055 0.000 0.872 90 E CB 1.413 31.132 29.700 0.031 0.000 1.015 90 E HN 0.530 nan 8.360 nan 0.000 0.417 91 V N 5.251 125.165 119.914 0.000 0.000 2.540 91 V HA 0.307 4.429 4.120 0.002 0.000 0.302 91 V C -0.333 175.781 176.094 0.033 0.000 1.035 91 V CA -1.004 61.323 62.300 0.044 0.000 0.873 91 V CB 1.813 33.671 31.823 0.058 0.000 0.992 91 V HN 0.603 nan 8.190 nan 0.000 0.428 92 K N 4.458 124.896 120.400 0.063 0.000 2.183 92 K HA 0.596 4.917 4.320 0.002 0.000 0.274 92 K C -0.820 175.864 176.600 0.140 0.000 1.009 92 K CA -0.370 55.981 56.287 0.108 0.000 0.888 92 K CB 1.950 34.548 32.500 0.165 0.000 1.078 92 K HN 0.518 nan 8.250 nan 0.000 0.459 93 L N 2.955 124.267 121.223 0.148 0.000 2.275 93 L HA 0.211 4.553 4.340 0.002 0.000 0.288 93 L C 0.102 177.116 176.870 0.238 0.000 1.046 93 L CA -0.736 54.204 54.840 0.168 0.000 0.805 93 L CB 0.583 42.709 42.059 0.111 0.000 1.193 93 L HN 0.562 nan 8.230 nan 0.000 0.426 94 H N 2.603 121.774 119.070 0.168 0.000 2.597 94 H HA 0.150 4.707 4.556 0.002 0.000 0.303 94 H C -0.593 174.829 175.328 0.156 0.000 1.057 94 H CA -0.700 55.471 56.048 0.205 0.000 1.261 94 H CB 0.742 30.632 29.762 0.214 0.000 1.397 94 H HN 0.465 nan 8.280 nan 0.000 0.461 95 D N 3.899 124.176 120.400 -0.204 0.000 2.382 95 D HA -0.056 4.586 4.640 0.002 0.000 0.259 95 D C 0.481 176.583 176.300 -0.330 0.000 1.224 95 D CA 0.303 54.203 54.000 -0.165 0.000 0.894 95 D CB 0.727 41.483 40.800 -0.073 0.000 1.127 95 D HN 0.803 nan 8.370 nan 0.000 0.487 96 E N 2.690 122.808 120.200 -0.136 0.000 2.482 96 E HA -0.027 4.324 4.350 0.002 0.000 0.196 96 E C 0.213 176.798 176.600 -0.025 0.000 1.047 96 E CA -0.018 56.350 56.400 -0.053 0.000 0.869 96 E CB -0.031 29.707 29.700 0.064 0.000 0.836 96 E HN 0.478 nan 8.360 nan 0.000 0.520 97 R N 0.879 121.360 120.500 -0.031 0.000 3.158 97 R HA -0.200 4.141 4.340 0.002 0.000 0.244 97 R C -0.591 175.716 176.300 0.010 0.000 0.900 97 R CA 0.007 56.103 56.100 -0.006 0.000 0.618 97 R CB -1.987 28.311 30.300 -0.004 0.000 1.061 97 R HN 0.214 nan 8.270 nan 0.000 0.471 98 L N 0.557 121.789 121.223 0.016 0.000 2.461 98 L HA 0.045 4.387 4.340 0.002 0.000 0.272 98 L C 1.462 178.342 176.870 0.018 0.000 1.197 98 L CA 0.323 55.176 54.840 0.022 0.000 0.836 98 L CB 0.951 43.026 42.059 0.026 0.000 1.105 98 L HN 0.315 nan 8.230 nan 0.000 0.477 99 S N 0.066 115.777 115.700 0.018 0.000 3.593 99 S HA 0.141 4.612 4.470 0.002 0.000 0.224 99 S C 0.128 174.735 174.600 0.013 0.000 1.333 99 S CA -0.396 57.813 58.200 0.015 0.000 1.164 99 S CB -0.486 62.723 63.200 0.015 0.000 1.281 99 S HN 0.766 nan 8.310 nan 0.000 0.457 100 T N -0.497 114.064 114.554 0.012 0.000 2.786 100 T HA 0.415 4.766 4.350 0.002 0.000 0.316 100 T C -0.041 174.665 174.700 0.010 0.000 1.503 100 T CA -0.159 61.947 62.100 0.011 0.000 1.019 100 T CB 1.352 70.227 68.868 0.012 0.000 1.415 100 T HN 0.629 nan 8.240 nan 0.000 0.496 101 V N -0.090 119.830 119.914 0.009 0.000 3.253 101 V HA 0.588 4.709 4.120 0.002 0.000 0.320 101 V C 0.264 176.363 176.094 0.008 0.000 1.442 101 V CA -0.248 62.057 62.300 0.008 0.000 1.097 101 V CB 0.239 32.066 31.823 0.007 0.000 1.008 101 V HN 0.689 nan 8.190 nan 0.000 0.463 102 E N 2.393 122.598 120.200 0.009 0.000 2.166 102 E HA 0.609 4.961 4.350 0.002 0.000 0.279 102 E C 0.450 177.057 176.600 0.011 0.000 1.095 102 E CA 0.653 57.059 56.400 0.009 0.000 0.888 102 E CB 0.746 30.452 29.700 0.010 0.000 1.041 102 E HN 0.741 nan 8.360 nan 0.000 0.414 122 D N 1.410 121.780 120.400 -0.051 0.000 2.602 122 D HA 0.480 5.121 4.640 0.002 0.000 0.236 122 D C 0.116 176.385 176.300 -0.051 0.000 1.209 122 D CA -0.351 53.622 54.000 -0.045 0.000 0.831 122 D CB 2.891 43.668 40.800 -0.039 0.000 1.478 122 D HN 0.209 nan 8.370 nan 0.000 0.438 123 S N 0.526 116.194 115.700 -0.052 0.000 2.574 123 S HA 0.248 4.720 4.470 0.002 0.000 0.242 123 S C 1.253 175.817 174.600 -0.060 0.000 0.982 123 S CA 0.175 58.338 58.200 -0.061 0.000 0.977 123 S CB 0.509 63.663 63.200 -0.077 0.000 0.814 123 S HN 0.518 nan 8.310 nan 0.000 0.464 124 A N 1.441 124.232 122.820 -0.048 0.000 1.933 124 A HA -0.054 4.267 4.320 0.002 0.000 0.218 124 A C 2.176 179.737 177.584 -0.037 0.000 1.175 124 A CA 1.728 53.740 52.037 -0.042 0.000 0.628 124 A CB -0.590 18.390 19.000 -0.033 0.000 0.814 124 A HN 0.464 nan 8.150 nan 0.000 0.444 125 S N -0.198 115.484 115.700 -0.030 0.000 2.406 125 S HA 0.092 4.563 4.470 0.002 0.000 0.228 125 S C 2.219 176.806 174.600 -0.021 0.000 1.020 125 S CA 0.840 59.031 58.200 -0.015 0.000 0.965 125 S CB -0.312 62.887 63.200 -0.001 0.000 0.798 125 S HN 0.772 nan 8.310 nan 0.000 0.488 126 A N 1.221 124.017 122.820 -0.039 0.000 1.933 126 A HA -0.023 4.299 4.320 0.002 0.000 0.218 126 A C 2.277 179.804 177.584 -0.095 0.000 1.175 126 A CA 1.227 53.226 52.037 -0.063 0.000 0.628 126 A CB -0.788 18.156 19.000 -0.093 0.000 0.814 126 A HN 0.338 nan 8.150 nan 0.000 0.444 127 V N 0.147 120.007 119.914 -0.090 0.000 2.295 127 V HA -0.273 3.849 4.120 0.002 0.000 0.246 127 V C 2.414 178.463 176.094 -0.074 0.000 1.049 127 V CA 2.065 64.309 62.300 -0.093 0.000 1.024 127 V CB -0.648 31.129 31.823 -0.078 0.000 0.648 127 V HN 0.588 nan 8.190 nan 0.000 0.447 128 I N -0.388 120.152 120.570 -0.050 0.000 2.163 128 I HA -0.292 3.879 4.170 0.002 0.000 0.243 128 I C 2.268 178.358 176.117 -0.044 0.000 1.085 128 I CA 1.906 63.187 61.300 -0.032 0.000 1.347 128 I CB -0.339 37.657 38.000 -0.007 0.000 1.044 128 I HN 0.231 nan 8.210 nan 0.000 0.408 129 I N -0.151 120.387 120.570 -0.053 0.000 2.179 129 I HA -0.296 3.875 4.170 0.002 0.000 0.242 129 I C 2.449 178.425 176.117 -0.235 0.000 1.088 129 I CA 1.136 62.364 61.300 -0.120 0.000 1.357 129 I CB -0.277 37.696 38.000 -0.045 0.000 1.051 129 I HN 0.236 nan 8.210 nan 0.000 0.409 130 L N 0.840 121.965 121.223 -0.164 0.000 2.046 130 L HA -0.213 4.129 4.340 0.002 0.000 0.208 130 L C 2.398 179.219 176.870 -0.082 0.000 1.077 130 L CA 1.869 56.620 54.840 -0.148 0.000 0.747 130 L CB -0.727 41.233 42.059 -0.164 0.000 0.896 130 L HN 0.243 nan 8.230 nan 0.000 0.432 131 E N -1.483 118.669 120.200 -0.079 0.000 2.110 131 E HA -0.228 4.123 4.350 0.002 0.000 0.193 131 E C 2.248 178.814 176.600 -0.057 0.000 0.988 131 E CA 1.145 57.513 56.400 -0.054 0.000 0.804 131 E CB -0.084 29.588 29.700 -0.047 0.000 0.745 131 E HN 0.554 nan 8.360 nan 0.000 0.458 132 S N -0.781 114.872 115.700 -0.077 0.000 2.368 132 S HA -0.172 4.300 4.470 0.002 0.000 0.225 132 S C 0.885 175.420 174.600 -0.108 0.000 1.030 132 S CA 0.494 58.657 58.200 -0.062 0.000 0.999 132 S CB -0.353 62.860 63.200 0.022 0.000 0.844 132 S HN 0.402 nan 8.310 nan 0.000 0.459 136 Q N -0.191 119.425 119.800 -0.307 0.000 2.339 136 Q HA 0.265 4.606 4.340 0.002 0.000 0.205 136 Q C 1.121 176.783 176.000 -0.564 0.000 0.925 136 Q CA 0.798 56.304 55.803 -0.495 0.000 0.898 136 Q CB 1.071 29.294 28.738 -0.859 0.000 1.013 136 Q HN 0.393 nan 8.270 nan 0.000 0.504 137 G N 0.448 108.912 108.800 -0.560 0.000 2.175 137 G HA2 -0.282 3.679 3.960 0.002 0.000 0.244 137 G HA3 -0.282 3.679 3.960 0.002 0.000 0.244 137 G C -0.163 174.392 174.900 -0.575 0.000 0.982 137 G CA 0.501 45.322 45.100 -0.466 0.000 0.641 137 G HN 0.402 nan 8.290 nan 0.000 0.527 138 Y N 0.000 119.972 120.300 -0.547 0.000 2.660 138 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 138 Y CA 0.000 57.931 58.100 -0.282 0.000 1.940 138 Y CB 0.000 38.428 38.460 -0.054 0.000 1.050 138 Y HN 0.000 nan 8.280 nan 0.000 0.758