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 2qnh_1_s DATA FIRST_RESID 8 DATA SEQUENCE PKKEAQRRPS RKAKVKATLG EFDLRDYRNV EVLKRFLSET GKILPRRRTG DATA SEQUENCE LSAKEQRILA KTIKRARILG LLPFTEKLVR K 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 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.300 177.300 0.001 0.000 1.155 8 P CA 0.000 63.100 63.100 0.000 0.000 0.800 8 P CB 0.000 31.700 31.700 0.001 0.000 0.726 9 K N -0.537 119.864 120.400 0.001 0.000 2.530 9 K HA 0.624 4.944 4.320 0.000 0.000 0.338 9 K C -0.631 175.970 176.600 0.001 0.000 1.340 9 K CA -0.824 55.464 56.287 0.001 0.000 1.096 9 K CB 1.409 33.909 32.500 0.001 0.000 1.398 9 K HN 0.187 nan 8.250 nan 0.000 0.503 10 K N 1.450 121.851 120.400 0.001 0.000 2.947 10 K HA 0.042 4.362 4.320 0.000 0.000 0.213 10 K C -0.468 176.133 176.600 0.001 0.000 2.404 10 K CA 0.918 57.205 56.287 0.001 0.000 1.481 10 K CB 0.157 32.657 32.500 0.001 0.000 2.676 10 K HN 0.720 nan 8.250 nan 0.000 0.516 11 E N -0.157 120.044 120.200 0.001 0.000 3.293 11 E HA -0.233 4.117 4.350 0.000 0.000 0.316 11 E C 0.191 176.791 176.600 0.001 0.000 0.881 11 E CA 0.615 57.015 56.400 0.001 0.000 1.096 11 E CB -1.421 28.279 29.700 0.001 0.000 1.543 11 E HN 0.504 nan 8.360 nan 0.000 0.406 12 A N -0.849 121.972 122.820 0.001 0.000 1.282 12 A HA -0.331 3.989 4.320 0.000 0.000 0.220 12 A C 0.173 177.758 177.584 0.001 0.000 0.471 12 A CA 1.994 54.032 52.037 0.001 0.000 1.097 12 A CB -0.958 18.043 19.000 0.001 0.000 1.470 12 A HN 0.682 nan 8.150 nan 0.000 0.723 13 Q N -0.070 119.731 119.800 0.001 0.000 2.353 13 Q HA 0.756 5.096 4.340 0.000 0.000 0.275 13 Q C -0.691 175.310 176.000 0.002 0.000 1.029 13 Q CA -0.108 55.696 55.803 0.002 0.000 0.848 13 Q CB 1.790 30.529 28.738 0.002 0.000 1.390 13 Q HN 1.270 nan 8.270 nan 0.000 0.401 14 R N 1.059 121.560 120.500 0.002 0.000 2.633 14 R HA 0.448 4.788 4.340 0.000 0.000 0.256 14 R C -1.082 175.219 176.300 0.002 0.000 1.131 14 R CA -0.130 55.971 56.100 0.002 0.000 0.994 14 R CB 1.322 31.623 30.300 0.002 0.000 1.261 14 R HN 0.932 nan 8.270 nan 0.000 0.446 15 R N 3.321 123.822 120.500 0.003 0.000 2.393 15 R HA 0.090 4.430 4.340 0.000 0.000 0.197 15 R C -2.350 173.952 176.300 0.003 0.000 0.593 15 R CA -0.322 55.780 56.100 0.003 0.000 0.811 15 R CB 0.371 30.673 30.300 0.003 0.000 1.409 15 R HN 0.498 nan 8.270 nan 0.000 0.507 16 P HA 0.239 nan 4.420 nan 0.000 0.268 16 P C -1.109 176.193 177.300 0.003 0.000 1.282 16 P CA 0.249 63.351 63.100 0.003 0.000 0.880 16 P CB 1.123 32.825 31.700 0.002 0.000 0.971 17 S N 3.155 118.857 115.700 0.003 0.000 2.417 17 S HA 0.346 4.816 4.470 0.000 0.000 0.189 17 S C -0.189 174.414 174.600 0.004 0.000 1.005 17 S CA -0.814 57.388 58.200 0.003 0.000 1.116 17 S CB 0.788 63.990 63.200 0.003 0.000 1.343 17 S HN 0.774 nan 8.310 nan 0.000 0.406 18 R N 0.507 121.010 120.500 0.004 0.000 3.091 18 R HA 0.638 4.978 4.340 0.000 0.000 0.266 18 R C -1.037 175.265 176.300 0.003 0.000 0.981 18 R CA -0.892 55.211 56.100 0.005 0.000 0.845 18 R CB 0.315 30.619 30.300 0.007 0.000 1.498 18 R HN 0.119 nan 8.270 nan 0.000 0.437 19 K N -0.618 119.783 120.400 0.002 0.000 2.954 19 K HA 0.596 4.916 4.320 0.000 0.000 0.274 19 K C -0.736 175.863 176.600 -0.001 0.000 1.929 19 K CA 0.461 56.748 56.287 -0.001 0.000 1.134 19 K CB 0.511 33.009 32.500 -0.003 0.000 2.612 19 K HN 0.655 nan 8.250 nan 0.000 0.579 20 A N 0.960 123.777 122.820 -0.004 0.000 2.248 20 A HA 0.706 5.026 4.320 0.000 0.000 0.316 20 A C -1.045 176.538 177.584 -0.002 0.000 1.101 20 A CA -0.238 51.795 52.037 -0.007 0.000 0.875 20 A CB 0.611 19.602 19.000 -0.015 0.000 1.207 20 A HN 0.183 nan 8.150 nan 0.000 0.504 21 K N 0.088 120.486 120.400 -0.004 0.000 2.316 21 K HA 0.424 4.744 4.320 0.000 0.000 0.251 21 K C 0.525 177.122 176.600 -0.004 0.000 0.934 21 K CA -0.630 55.661 56.287 0.008 0.000 0.802 21 K CB 1.807 34.317 32.500 0.016 0.000 1.171 21 K HN 0.310 nan 8.250 nan 0.000 0.426 22 V N 1.842 121.764 119.914 0.014 0.000 2.591 22 V HA -0.180 3.940 4.120 0.000 0.000 0.249 22 V C 2.215 178.314 176.094 0.010 0.000 1.053 22 V CA 1.478 63.766 62.300 -0.020 0.000 1.068 22 V CB -0.298 31.523 31.823 -0.004 0.000 0.689 22 V HN 0.693 nan 8.190 nan 0.000 0.462 23 K N 1.877 122.324 120.400 0.079 0.000 2.001 23 K HA -0.172 4.149 4.320 0.000 0.000 0.214 23 K C 2.072 178.691 176.600 0.032 0.000 1.050 23 K CA 2.224 58.571 56.287 0.100 0.000 0.934 23 K CB -0.933 31.628 32.500 0.102 0.000 0.718 23 K HN 0.343 nan 8.250 nan 0.000 0.443 24 A N -0.181 122.645 122.820 0.011 0.000 1.858 24 A HA -0.147 4.173 4.320 0.000 0.000 0.216 24 A C 2.255 179.809 177.584 -0.050 0.000 1.190 24 A CA 2.493 54.523 52.037 -0.012 0.000 0.617 24 A CB -1.392 17.604 19.000 -0.008 0.000 0.827 24 A HN 0.510 nan 8.150 nan 0.000 0.443 25 T N 0.045 114.559 114.554 -0.065 0.000 2.896 25 T HA -0.069 4.281 4.350 0.000 0.000 0.270 25 T C 0.873 175.482 174.700 -0.153 0.000 1.104 25 T CA 0.998 63.039 62.100 -0.099 0.000 1.115 25 T CB -0.495 68.309 68.868 -0.108 0.000 0.843 25 T HN 0.288 nan 8.240 nan 0.000 0.523 26 L N -1.276 119.835 121.223 -0.186 0.000 2.751 26 L HA 0.657 4.997 4.340 0.000 0.000 0.241 26 L C 1.262 177.988 176.870 -0.240 0.000 1.146 26 L CA -0.410 54.233 54.840 -0.328 0.000 0.879 26 L CB 0.941 42.665 42.059 -0.559 0.000 1.687 26 L HN 0.231 nan 8.230 nan 0.000 0.527 27 G N -1.423 107.185 108.800 -0.320 0.000 3.265 27 G HA2 0.353 4.313 3.960 0.000 0.000 0.171 27 G HA3 0.353 4.313 3.960 0.000 0.000 0.171 27 G C -1.450 173.489 174.900 0.064 0.000 1.110 27 G CA -0.406 44.632 45.100 -0.103 0.000 0.855 27 G HN 0.466 nan 8.290 nan 0.000 0.658 28 E N 0.330 120.619 120.200 0.148 0.000 2.156 28 E HA 0.569 4.919 4.350 0.000 0.000 0.279 28 E C -1.305 175.541 176.600 0.410 0.000 0.965 28 E CA -0.441 56.133 56.400 0.291 0.000 0.789 28 E CB 1.556 31.339 29.700 0.138 0.000 1.098 28 E HN 0.512 nan 8.360 nan 0.000 0.397 29 F N -1.117 118.840 119.950 0.012 0.000 2.725 29 F HA 0.289 4.816 4.527 0.000 0.000 0.309 29 F C -1.148 174.656 175.800 0.007 0.000 1.132 29 F CA -1.612 56.394 58.000 0.010 0.000 0.957 29 F CB 1.110 40.122 39.000 0.021 0.000 1.286 29 F HN 0.140 nan 8.300 nan 0.000 0.440 30 D N 3.541 123.889 120.400 -0.086 0.000 2.346 30 D HA 0.183 4.823 4.640 0.000 0.000 0.260 30 D C 0.878 176.991 176.300 -0.312 0.000 1.252 30 D CA -0.151 53.728 54.000 -0.203 0.000 0.895 30 D CB 1.070 41.798 40.800 -0.119 0.000 1.097 30 D HN 0.707 nan 8.370 nan 0.000 0.489 31 L N 2.225 123.177 121.223 -0.452 0.000 2.585 31 L HA 0.327 4.667 4.340 0.000 0.000 0.226 31 L C 1.934 178.694 176.870 -0.183 0.000 1.113 31 L CA -0.300 54.322 54.840 -0.365 0.000 0.876 31 L CB -0.137 41.624 42.059 -0.497 0.000 1.072 31 L HN 0.186 nan 8.230 nan 0.000 0.468 32 R N 1.003 121.404 120.500 -0.165 0.000 2.115 32 R HA -0.051 4.289 4.340 0.000 0.000 0.226 32 R C 1.013 177.263 176.300 -0.083 0.000 1.100 32 R CA 0.860 56.904 56.100 -0.093 0.000 0.980 32 R CB -0.234 30.014 30.300 -0.086 0.000 0.875 32 R HN 0.352 nan 8.270 nan 0.000 0.445 33 D N -1.727 118.556 120.400 -0.195 0.000 2.111 33 D HA -0.097 4.543 4.640 0.000 0.000 0.247 33 D C 0.520 176.649 176.300 -0.285 0.000 1.266 33 D CA 1.280 55.011 54.000 -0.449 0.000 0.959 33 D CB 0.230 40.818 40.800 -0.354 0.000 1.258 33 D HN 0.309 nan 8.370 nan 0.000 0.534 34 Y N -3.711 116.609 120.300 0.034 0.000 2.498 34 Y HA 0.346 4.896 4.550 0.000 0.000 0.298 34 Y C 1.818 177.751 175.900 0.055 0.000 0.994 34 Y CA -0.441 57.686 58.100 0.044 0.000 0.958 34 Y CB -0.172 38.307 38.460 0.031 0.000 1.402 34 Y HN 0.061 nan 8.280 nan 0.000 0.581 35 R N 1.828 122.396 120.500 0.113 0.000 2.200 35 R HA 0.022 4.362 4.340 0.000 0.000 0.208 35 R C 1.178 177.519 176.300 0.068 0.000 1.033 35 R CA 0.943 57.118 56.100 0.126 0.000 1.000 35 R CB -0.232 30.131 30.300 0.106 0.000 0.906 35 R HN 0.471 nan 8.270 nan 0.000 0.462 36 N N 2.007 120.728 118.700 0.035 0.000 2.678 36 N HA -0.115 4.625 4.740 0.000 0.000 0.199 36 N C 1.524 177.086 175.510 0.087 0.000 1.353 36 N CA 1.004 54.089 53.050 0.059 0.000 0.916 36 N CB -0.596 37.938 38.487 0.077 0.000 1.057 36 N HN 0.143 nan 8.380 nan 0.000 0.449 37 V N -1.135 118.837 119.914 0.097 0.000 2.314 37 V HA -0.439 3.681 4.120 0.000 0.000 0.256 37 V C 1.942 178.086 176.094 0.082 0.000 1.090 37 V CA 2.504 64.867 62.300 0.105 0.000 1.105 37 V CB -1.221 30.658 31.823 0.094 0.000 0.785 37 V HN 0.362 nan 8.190 nan 0.000 0.464 38 E N 0.153 120.382 120.200 0.049 0.000 2.160 38 E HA -0.136 4.214 4.350 0.000 0.000 0.195 38 E C 2.226 178.819 176.600 -0.011 0.000 0.991 38 E CA 1.635 58.043 56.400 0.013 0.000 0.810 38 E CB -0.334 29.366 29.700 0.001 0.000 0.742 38 E HN 0.684 nan 8.360 nan 0.000 0.466 39 V N 1.156 121.085 119.914 0.024 0.000 2.427 39 V HA -0.213 3.907 4.120 0.000 0.000 0.248 39 V C 2.001 178.137 176.094 0.071 0.000 1.051 39 V CA 1.401 63.717 62.300 0.026 0.000 1.048 39 V CB -0.309 31.601 31.823 0.146 0.000 0.666 39 V HN 0.290 nan 8.190 nan 0.000 0.456 40 L N -0.631 120.704 121.223 0.186 0.000 2.592 40 L HA 0.119 4.459 4.340 0.000 0.000 0.227 40 L C 2.120 179.127 176.870 0.227 0.000 1.127 40 L CA 0.317 55.377 54.840 0.367 0.000 0.884 40 L CB -0.391 41.868 42.059 0.333 0.000 1.065 40 L HN 0.207 nan 8.230 nan 0.000 0.457 41 K N 0.970 121.401 120.400 0.051 0.000 2.366 41 K HA -0.039 4.281 4.320 0.000 0.000 0.198 41 K C 2.018 178.567 176.600 -0.085 0.000 1.044 41 K CA 0.745 57.040 56.287 0.013 0.000 0.973 41 K CB 0.082 32.581 32.500 -0.000 0.000 0.767 41 K HN 0.012 nan 8.250 nan 0.000 0.475 42 R N -0.934 119.397 120.500 -0.280 0.000 2.237 42 R HA -0.003 4.337 4.340 0.000 0.000 0.219 42 R C 0.268 176.313 176.300 -0.425 0.000 1.080 42 R CA 0.935 56.775 56.100 -0.433 0.000 0.995 42 R CB -0.044 29.862 30.300 -0.657 0.000 0.875 42 R HN 0.149 nan 8.270 nan 0.000 0.462 43 F N -0.888 119.079 119.950 0.028 0.000 2.798 43 F HA 0.154 4.681 4.527 0.000 0.000 0.291 43 F C 1.006 176.813 175.800 0.013 0.000 1.174 43 F CA -0.315 57.700 58.000 0.024 0.000 1.392 43 F CB 0.449 39.471 39.000 0.037 0.000 0.966 43 F HN -0.042 nan 8.300 nan 0.000 0.509 44 L N -0.670 120.616 121.223 0.105 0.000 2.575 44 L HA 0.283 4.624 4.340 0.000 0.000 0.228 44 L C 0.895 177.790 176.870 0.043 0.000 1.075 44 L CA 0.346 55.231 54.840 0.074 0.000 0.867 44 L CB 0.057 42.149 42.059 0.055 0.000 1.097 44 L HN 0.187 nan 8.230 nan 0.000 0.485 45 S N 0.127 115.845 115.700 0.030 0.000 3.547 45 S HA -0.191 4.279 4.470 0.000 0.000 0.832 45 S C 0.106 174.713 174.600 0.012 0.000 1.254 45 S CA 0.224 58.434 58.200 0.018 0.000 0.991 45 S CB -0.353 62.859 63.200 0.020 0.000 0.544 45 S HN 0.366 nan 8.310 nan 0.000 0.369 46 E N 2.342 122.547 120.200 0.008 0.000 2.261 46 E HA 0.308 4.658 4.350 0.000 0.000 0.308 46 E C 0.394 177.000 176.600 0.010 0.000 1.400 46 E CA 0.307 56.712 56.400 0.007 0.000 1.542 46 E CB -0.247 29.455 29.700 0.003 0.000 1.369 46 E HN 0.574 nan 8.360 nan 0.000 0.493 47 T N -1.384 113.177 114.554 0.013 0.000 4.598 47 T HA 0.137 4.487 4.350 0.000 0.000 0.324 47 T C 0.984 175.691 174.700 0.013 0.000 0.878 47 T CA -0.076 62.032 62.100 0.013 0.000 0.795 47 T CB 0.399 69.272 68.868 0.009 0.000 0.981 47 T HN 0.372 nan 8.240 nan 0.000 0.512 48 G N 2.458 111.269 108.800 0.017 0.000 2.343 48 G HA2 -0.326 3.634 3.960 0.000 0.000 0.264 48 G HA3 -0.326 3.634 3.960 0.000 0.000 0.264 48 G C 0.205 175.103 174.900 -0.003 0.000 0.989 48 G CA 0.573 45.684 45.100 0.017 0.000 0.627 48 G HN 0.460 nan 8.290 nan 0.000 0.549 49 K N 1.103 121.498 120.400 -0.009 0.000 2.412 49 K HA 0.234 4.554 4.320 0.000 0.000 0.281 49 K C 1.106 177.705 176.600 -0.002 0.000 1.027 49 K CA -0.593 55.680 56.287 -0.023 0.000 0.989 49 K CB 0.636 33.126 32.500 -0.018 0.000 0.935 49 K HN 0.229 nan 8.250 nan 0.000 0.475 50 I N 4.617 125.178 120.570 -0.016 0.000 2.872 50 I HA -0.155 4.015 4.170 0.000 0.000 0.287 50 I C 1.199 177.331 176.117 0.025 0.000 1.197 50 I CA 0.255 61.562 61.300 0.010 0.000 1.390 50 I CB -1.064 36.923 38.000 -0.022 0.000 1.400 50 I HN 0.412 nan 8.210 nan 0.000 0.544 51 L N 9.193 130.454 121.223 0.063 0.000 2.536 51 L HA 0.006 4.346 4.340 0.000 0.000 0.294 51 L C -1.470 175.426 176.870 0.043 0.000 1.257 51 L CA -0.807 54.070 54.840 0.061 0.000 0.850 51 L CB -0.112 42.005 42.059 0.097 0.000 1.105 51 L HN 0.483 nan 8.230 nan 0.000 0.517 52 P HA 0.080 nan 4.420 nan 0.000 0.274 52 P C -0.546 176.771 177.300 0.029 0.000 1.231 52 P CA -0.412 62.701 63.100 0.022 0.000 0.790 52 P CB 0.498 32.208 31.700 0.017 0.000 0.951 53 R N 1.330 121.840 120.500 0.018 0.000 2.389 53 R HA -0.012 4.328 4.340 0.000 0.000 0.210 53 R C 1.165 177.479 176.300 0.023 0.000 1.157 53 R CA 0.588 56.700 56.100 0.019 0.000 1.169 53 R CB -0.344 29.960 30.300 0.007 0.000 1.004 53 R HN 0.450 nan 8.270 nan 0.000 0.482 54 R N -1.261 119.254 120.500 0.025 0.000 2.509 54 R HA 0.216 4.556 4.340 0.000 0.000 0.297 54 R C 1.419 177.735 176.300 0.026 0.000 0.951 54 R CA -0.174 55.939 56.100 0.022 0.000 1.103 54 R CB 0.713 31.022 30.300 0.015 0.000 1.283 54 R HN -0.055 nan 8.270 nan 0.000 0.534 55 R N -0.893 119.628 120.500 0.035 0.000 2.492 55 R HA 0.099 4.439 4.340 0.000 0.000 0.219 55 R C 1.659 177.992 176.300 0.054 0.000 0.886 55 R CA 1.302 57.423 56.100 0.036 0.000 1.003 55 R CB 0.499 30.816 30.300 0.029 0.000 1.345 55 R HN 0.182 nan 8.270 nan 0.000 0.631 56 T N -2.699 111.905 114.554 0.083 0.000 2.937 56 T HA 0.073 4.423 4.350 0.000 0.000 0.260 56 T C 1.524 176.287 174.700 0.105 0.000 1.051 56 T CA 1.202 63.383 62.100 0.135 0.000 1.141 56 T CB 0.014 69.011 68.868 0.216 0.000 0.879 56 T HN 0.316 nan 8.240 nan 0.000 0.459 57 G N 1.189 110.031 108.800 0.071 0.000 2.155 57 G HA2 -0.189 3.771 3.960 0.000 0.000 0.257 57 G HA3 -0.189 3.771 3.960 0.000 0.000 0.257 57 G C -0.147 174.784 174.900 0.052 0.000 0.983 57 G CA 0.209 45.340 45.100 0.052 0.000 0.676 57 G HN 0.597 nan 8.290 nan 0.000 0.528 58 L N 1.339 122.597 121.223 0.059 0.000 2.380 58 L HA 0.586 4.926 4.340 0.000 0.000 0.273 58 L C 1.490 178.364 176.870 0.007 0.000 1.138 58 L CA 0.880 55.743 54.840 0.038 0.000 0.832 58 L CB 1.110 43.184 42.059 0.024 0.000 1.124 58 L HN 0.324 nan 8.230 nan 0.000 0.454 59 S N 2.253 117.954 115.700 0.002 0.000 2.954 59 S HA 0.039 4.509 4.470 0.000 0.000 0.255 59 S C 1.437 176.027 174.600 -0.017 0.000 1.459 59 S CA 0.485 58.681 58.200 -0.006 0.000 1.009 59 S CB 0.346 63.542 63.200 -0.008 0.000 0.900 59 S HN 0.766 nan 8.310 nan 0.000 0.544 60 A N 1.220 124.030 122.820 -0.016 0.000 1.826 60 A HA -0.010 4.310 4.320 0.000 0.000 0.214 60 A C 2.141 179.708 177.584 -0.029 0.000 1.212 60 A CA 1.749 53.774 52.037 -0.019 0.000 0.605 60 A CB -1.083 17.908 19.000 -0.015 0.000 0.861 60 A HN 0.909 nan 8.150 nan 0.000 0.447 61 K N -0.140 120.243 120.400 -0.028 0.000 2.057 61 K HA -0.190 4.130 4.320 0.000 0.000 0.207 61 K C 1.865 178.436 176.600 -0.049 0.000 1.049 61 K CA 1.708 57.974 56.287 -0.034 0.000 0.931 61 K CB -0.238 32.244 32.500 -0.029 0.000 0.714 61 K HN 0.593 nan 8.250 nan 0.000 0.440 62 E N 0.165 120.335 120.200 -0.050 0.000 2.130 62 E HA -0.255 4.095 4.350 0.000 0.000 0.196 62 E C 1.971 178.510 176.600 -0.102 0.000 0.998 62 E CA 1.383 57.740 56.400 -0.071 0.000 0.806 62 E CB 0.042 29.712 29.700 -0.050 0.000 0.738 62 E HN 0.345 nan 8.360 nan 0.000 0.459 63 Q N -0.121 119.629 119.800 -0.083 0.000 2.425 63 Q HA 0.034 4.374 4.340 0.000 0.000 0.204 63 Q C 1.628 177.579 176.000 -0.081 0.000 0.933 63 Q CA 0.300 56.044 55.803 -0.097 0.000 0.939 63 Q CB 0.380 29.079 28.738 -0.066 0.000 1.044 63 Q HN 0.081 nan 8.270 nan 0.000 0.513 64 R N -0.339 120.121 120.500 -0.065 0.000 2.041 64 R HA 0.002 4.342 4.340 0.000 0.000 0.221 64 R C 2.167 178.434 176.300 -0.055 0.000 1.196 64 R CA 1.335 57.404 56.100 -0.052 0.000 0.969 64 R CB -0.550 29.727 30.300 -0.038 0.000 0.858 64 R HN 0.334 nan 8.270 nan 0.000 0.444 65 I N 0.293 120.829 120.570 -0.056 0.000 2.423 65 I HA -0.183 3.987 4.170 0.000 0.000 0.254 65 I C 2.124 178.201 176.117 -0.067 0.000 1.151 65 I CA 1.307 62.575 61.300 -0.053 0.000 1.421 65 I CB -0.566 37.404 38.000 -0.050 0.000 1.079 65 I HN 0.060 nan 8.210 nan 0.000 0.431 66 L N 1.855 123.016 121.223 -0.103 0.000 1.982 66 L HA 0.184 4.524 4.340 0.000 0.000 0.206 66 L C 2.635 179.434 176.870 -0.117 0.000 1.078 66 L CA 2.167 56.921 54.840 -0.144 0.000 0.749 66 L CB -1.389 40.516 42.059 -0.257 0.000 0.894 66 L HN 0.219 nan 8.230 nan 0.000 0.436 67 A N -0.326 122.419 122.820 -0.124 0.000 2.054 67 A HA -0.253 4.067 4.320 0.000 0.000 0.223 67 A C 2.106 179.658 177.584 -0.053 0.000 1.169 67 A CA 2.084 54.067 52.037 -0.090 0.000 0.655 67 A CB -0.650 18.302 19.000 -0.079 0.000 0.812 67 A HN 0.541 nan 8.150 nan 0.000 0.462 68 K N -0.504 119.870 120.400 -0.044 0.000 2.076 68 K HA -0.062 4.258 4.320 0.000 0.000 0.204 68 K C 2.121 178.717 176.600 -0.006 0.000 1.051 68 K CA 1.777 58.050 56.287 -0.023 0.000 0.949 68 K CB -1.567 30.920 32.500 -0.021 0.000 0.726 68 K HN 0.704 nan 8.250 nan 0.000 0.443 69 T N -0.668 113.885 114.554 -0.002 0.000 3.007 69 T HA 0.042 4.392 4.350 0.000 0.000 0.270 69 T C 2.025 176.752 174.700 0.046 0.000 1.107 69 T CA 0.556 62.676 62.100 0.032 0.000 1.118 69 T CB -0.234 68.671 68.868 0.062 0.000 0.889 69 T HN 0.048 nan 8.240 nan 0.000 0.506 70 I N 1.518 122.101 120.570 0.021 0.000 2.406 70 I HA -0.075 4.096 4.170 0.000 0.000 0.249 70 I C 2.584 178.725 176.117 0.040 0.000 1.122 70 I CA 1.131 62.453 61.300 0.037 0.000 1.431 70 I CB -0.102 37.904 38.000 0.011 0.000 1.087 70 I HN 0.405 nan 8.210 nan 0.000 0.424 71 K N 0.729 121.141 120.400 0.019 0.000 2.288 71 K HA -0.074 4.246 4.320 0.000 0.000 0.201 71 K C 1.992 178.643 176.600 0.084 0.000 1.048 71 K CA 0.662 56.972 56.287 0.039 0.000 0.956 71 K CB -0.266 32.240 32.500 0.010 0.000 0.746 71 K HN 0.269 nan 8.250 nan 0.000 0.461 72 R N 0.971 121.501 120.500 0.050 0.000 2.115 72 R HA -0.026 4.314 4.340 0.000 0.000 0.230 72 R C 2.452 178.775 176.300 0.037 0.000 1.111 72 R CA 1.264 57.381 56.100 0.028 0.000 0.976 72 R CB -0.399 29.893 30.300 -0.013 0.000 0.870 72 R HN 0.301 nan 8.270 nan 0.000 0.445 73 A N 1.055 123.914 122.820 0.065 0.000 1.897 73 A HA -0.084 4.236 4.320 0.000 0.000 0.215 73 A C 1.960 179.608 177.584 0.106 0.000 1.181 73 A CA 0.732 52.818 52.037 0.083 0.000 0.620 73 A CB -0.280 18.788 19.000 0.112 0.000 0.821 73 A HN 0.139 nan 8.150 nan 0.000 0.443 74 R N -0.628 119.958 120.500 0.143 0.000 2.371 74 R HA -0.066 4.274 4.340 0.000 0.000 0.226 74 R C 1.345 177.790 176.300 0.242 0.000 1.132 74 R CA 0.918 57.167 56.100 0.249 0.000 1.027 74 R CB -0.397 30.093 30.300 0.317 0.000 0.848 74 R HN 0.641 nan 8.270 nan 0.000 0.479 75 I N -0.514 120.135 120.570 0.132 0.000 2.522 75 I HA -0.164 4.006 4.170 0.000 0.000 0.240 75 I C 1.242 177.369 176.117 0.018 0.000 1.078 75 I CA 0.345 61.676 61.300 0.053 0.000 1.422 75 I CB -0.025 37.994 38.000 0.032 0.000 1.188 75 I HN 0.049 nan 8.210 nan 0.000 0.442 76 L N 1.993 123.227 121.223 0.018 0.000 2.869 76 L HA 0.012 4.352 4.340 0.000 0.000 0.259 76 L C 1.464 178.348 176.870 0.024 0.000 1.162 76 L CA 1.146 55.991 54.840 0.009 0.000 0.975 76 L CB -1.907 40.153 42.059 0.001 0.000 1.217 76 L HN 0.671 nan 8.230 nan 0.000 0.418 77 G N -0.178 108.640 108.800 0.030 0.000 2.196 77 G HA2 -0.348 3.612 3.960 0.000 0.000 0.268 77 G HA3 -0.348 3.612 3.960 0.000 0.000 0.268 77 G C 1.130 176.065 174.900 0.059 0.000 0.975 77 G CA 0.645 45.767 45.100 0.037 0.000 0.648 77 G HN 0.472 nan 8.290 nan 0.000 0.538 78 L N -0.959 120.305 121.223 0.069 0.000 2.362 78 L HA 0.270 4.610 4.340 0.000 0.000 0.219 78 L C 1.339 178.263 176.870 0.092 0.000 1.134 78 L CA 0.742 55.630 54.840 0.080 0.000 0.807 78 L CB -0.213 41.901 42.059 0.092 0.000 0.927 78 L HN 0.269 nan 8.230 nan 0.000 0.447 79 L N -1.427 119.861 121.223 0.107 0.000 2.409 79 L HA 0.299 4.639 4.340 0.000 0.000 0.262 79 L C -1.773 175.182 176.870 0.142 0.000 0.992 79 L CA -1.616 53.294 54.840 0.116 0.000 0.817 79 L CB 2.311 44.440 42.059 0.116 0.000 1.350 79 L HN -0.319 nan 8.230 nan 0.000 0.411 80 P HA -0.106 nan 4.420 nan 0.000 0.223 80 P C 0.708 178.144 177.300 0.226 0.000 1.144 80 P CA 0.882 64.059 63.100 0.128 0.000 0.783 80 P CB 0.105 31.856 31.700 0.085 0.000 0.771 81 F N -2.527 117.437 119.950 0.023 0.000 2.611 81 F HA -0.394 4.133 4.527 0.000 0.000 0.542 81 F C 0.942 176.753 175.800 0.018 0.000 0.522 81 F CA 1.982 59.993 58.000 0.019 0.000 0.997 81 F CB -1.608 37.400 39.000 0.014 0.000 1.739 81 F HN 0.017 nan 8.300 nan 0.000 0.263 82 T N -2.544 112.075 114.554 0.110 0.000 3.908 82 T HA 0.115 4.465 4.350 0.000 0.000 0.282 82 T C -0.159 174.572 174.700 0.053 0.000 0.854 82 T CA 0.385 62.513 62.100 0.047 0.000 1.194 82 T CB 0.515 69.426 68.868 0.072 0.000 0.975 82 T HN 0.424 nan 8.240 nan 0.000 0.426 83 E N 1.468 121.711 120.200 0.071 0.000 7.656 83 E HA -0.173 4.177 4.350 0.000 0.000 0.464 83 E C -1.231 175.390 176.600 0.036 0.000 0.427 83 E CA 0.281 56.712 56.400 0.052 0.000 0.757 83 E CB 0.313 30.042 29.700 0.048 0.000 0.971 83 E HN 0.067 nan 8.360 nan 0.000 0.293 84 K N 2.546 122.964 120.400 0.030 0.000 2.154 84 K HA 0.337 4.657 4.320 0.000 0.000 0.264 84 K C -0.027 176.583 176.600 0.017 0.000 1.008 84 K CA -0.613 55.688 56.287 0.023 0.000 0.937 84 K CB 0.631 33.144 32.500 0.021 0.000 1.002 84 K HN 0.415 nan 8.250 nan 0.000 0.469 85 L N 2.488 123.719 121.223 0.014 0.000 2.276 85 L HA 0.236 4.576 4.340 0.000 0.000 0.286 85 L C -0.712 176.163 176.870 0.009 0.000 1.061 85 L CA -0.360 54.486 54.840 0.011 0.000 0.807 85 L CB 1.185 43.250 42.059 0.009 0.000 1.177 85 L HN 0.258 nan 8.230 nan 0.000 0.429 86 V N 6.213 126.132 119.914 0.008 0.000 2.863 86 V HA 0.577 4.697 4.120 0.000 0.000 0.307 86 V C 1.090 177.187 176.094 0.005 0.000 1.061 86 V CA -0.416 61.888 62.300 0.006 0.000 1.024 86 V CB 1.161 32.988 31.823 0.006 0.000 1.049 86 V HN 1.002 nan 8.190 nan 0.000 0.471 87 R N 0.942 121.445 120.500 0.004 0.000 3.923 87 R HA -0.262 4.078 4.340 0.000 0.000 0.400 87 R C 0.193 176.495 176.300 0.003 0.000 0.241 87 R CA 2.209 58.311 56.100 0.003 0.000 1.284 87 R CB -0.757 29.545 30.300 0.002 0.000 1.006 87 R HN 0.885 nan 8.270 nan 0.000 0.559 88 K N 0.000 120.402 120.400 0.003 0.000 0.000 88 K HA 0.000 4.320 4.320 0.000 0.000 0.000 88 K CA 0.000 56.288 56.287 0.003 0.000 0.000 88 K CB 0.000 32.502 32.500 0.003 0.000 0.000 88 K HN 0.000 nan 8.250 nan 0.000 0.000