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 1ayf_1_A DATA FIRST_RESID 6 DATA SEQUENCE KITVHFINRD GETLTTKGKI GDSLLDVVVQ NNLDIDGFGA CEGTLACSTC DATA SEQUENCE HLIFEQHIFE KLEAITDEEN DMLDLAYGLT DRSRLGCQIC LTKAMDNMTV DATA SEQUENCE RVP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.602 176.600 0.003 0.000 0.988 6 K CA 0.000 56.291 56.287 0.006 0.000 0.838 6 K CB 0.000 32.503 32.500 0.005 0.000 1.064 7 I N -2.150 118.420 120.570 -0.000 0.000 2.828 7 I HA 0.553 4.721 4.170 -0.004 0.000 0.302 7 I C -0.828 175.270 176.117 -0.031 0.000 1.101 7 I CA -0.757 60.538 61.300 -0.010 0.000 1.031 7 I CB 2.580 40.577 38.000 -0.004 0.000 1.231 7 I HN 0.536 nan 8.210 nan 0.000 0.427 8 T N 3.760 118.277 114.554 -0.062 0.000 2.817 8 T HA 0.559 4.907 4.350 -0.004 0.000 0.293 8 T C -0.229 174.337 174.700 -0.222 0.000 0.964 8 T CA -0.370 61.646 62.100 -0.141 0.000 1.085 8 T CB 1.389 70.153 68.868 -0.174 0.000 0.921 8 T HN 0.421 nan 8.240 nan 0.000 0.502 9 V N 4.374 124.140 119.914 -0.246 0.000 2.588 9 V HA 0.353 4.471 4.120 -0.004 0.000 0.304 9 V C -0.598 175.313 176.094 -0.305 0.000 1.042 9 V CA -0.998 61.140 62.300 -0.270 0.000 0.877 9 V CB 1.732 33.464 31.823 -0.153 0.000 0.996 9 V HN 0.861 nan 8.190 nan 0.000 0.425 10 H N 4.088 123.101 119.070 -0.096 0.000 2.459 10 H HA 0.534 5.087 4.556 -0.005 0.000 0.332 10 H C -1.344 173.900 175.328 -0.140 0.000 1.094 10 H CA -0.445 55.591 56.048 -0.019 0.000 1.224 10 H CB 1.612 31.357 29.762 -0.027 0.000 1.449 10 H HN 0.447 nan 8.280 nan 0.000 0.484 11 F N 2.421 122.386 119.950 0.026 0.000 2.449 11 F HA 0.334 4.858 4.527 -0.006 0.000 0.342 11 F C 0.580 176.357 175.800 -0.038 0.000 1.127 11 F CA -0.702 57.267 58.000 -0.052 0.000 0.975 11 F CB 1.119 40.050 39.000 -0.115 0.000 1.146 11 F HN 0.318 nan 8.300 nan 0.000 0.444 12 I N 3.788 124.413 120.570 0.091 0.000 2.294 12 I HA 0.120 4.287 4.170 -0.004 0.000 0.295 12 I C 0.400 176.547 176.117 0.050 0.000 1.098 12 I CA -0.331 60.998 61.300 0.048 0.000 1.277 12 I CB 0.045 38.047 38.000 0.003 0.000 1.434 12 I HN 0.531 nan 8.210 nan 0.000 0.498 13 N N 5.200 123.928 118.700 0.046 0.000 2.354 13 N HA 0.112 4.850 4.740 -0.004 0.000 0.246 13 N C 1.204 176.727 175.510 0.023 0.000 1.285 13 N CA -0.128 52.940 53.050 0.029 0.000 0.925 13 N CB 0.794 39.282 38.487 0.002 0.000 1.174 13 N HN 0.412 nan 8.380 nan 0.000 0.478 14 R N -0.109 120.406 120.500 0.025 0.000 2.148 14 R HA -0.085 4.252 4.340 -0.004 0.000 0.227 14 R C 0.585 176.894 176.300 0.016 0.000 1.103 14 R CA 1.453 57.568 56.100 0.026 0.000 0.983 14 R CB -0.396 29.923 30.300 0.031 0.000 0.874 14 R HN 0.587 nan 8.270 nan 0.000 0.451 15 D N -0.148 120.257 120.400 0.009 0.000 2.348 15 D HA 0.004 4.641 4.640 -0.004 0.000 0.216 15 D C 1.347 177.650 176.300 0.004 0.000 0.970 15 D CA 1.030 55.032 54.000 0.004 0.000 0.889 15 D CB -0.012 40.788 40.800 -0.001 0.000 0.912 15 D HN 0.393 nan 8.370 nan 0.000 0.524 16 G N -0.471 108.332 108.800 0.006 0.000 2.195 16 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.224 16 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.224 16 G C -0.086 174.817 174.900 0.004 0.000 0.990 16 G CA -0.142 44.961 45.100 0.004 0.000 0.639 16 G HN 0.329 nan 8.290 nan 0.000 0.514 17 E N 1.343 121.546 120.200 0.004 0.000 2.354 17 E HA 0.418 4.766 4.350 -0.004 0.000 0.269 17 E C -0.170 176.440 176.600 0.017 0.000 1.036 17 E CA 0.154 56.557 56.400 0.005 0.000 0.876 17 E CB 0.952 30.652 29.700 -0.001 0.000 1.009 17 E HN 0.140 nan 8.360 nan 0.000 0.416 18 T N 3.471 118.038 114.554 0.022 0.000 2.743 18 T HA 0.252 4.600 4.350 -0.004 0.000 0.293 18 T C -0.166 174.577 174.700 0.072 0.000 0.945 18 T CA -0.644 61.485 62.100 0.049 0.000 1.030 18 T CB 0.200 69.083 68.868 0.026 0.000 0.912 18 T HN 0.040 nan 8.240 nan 0.000 0.483 19 L N 4.480 125.768 121.223 0.109 0.000 2.255 19 L HA 0.379 4.716 4.340 -0.004 0.000 0.289 19 L C 0.725 177.706 176.870 0.184 0.000 1.046 19 L CA -0.108 54.783 54.840 0.086 0.000 0.816 19 L CB 0.684 42.733 42.059 -0.016 0.000 1.197 19 L HN 0.612 nan 8.230 nan 0.000 0.427 20 T N 2.187 116.829 114.554 0.147 0.000 2.767 20 T HA 0.633 4.980 4.350 -0.004 0.000 0.284 20 T C 0.212 174.951 174.700 0.065 0.000 0.973 20 T CA -0.281 61.917 62.100 0.162 0.000 0.996 20 T CB 1.454 70.458 68.868 0.226 0.000 0.927 20 T HN 0.628 nan 8.240 nan 0.000 0.456 21 T N 2.327 116.906 114.554 0.042 0.000 2.787 21 T HA 0.544 4.891 4.350 -0.004 0.000 0.297 21 T C -1.624 173.079 174.700 0.005 0.000 1.221 21 T CA -0.827 61.286 62.100 0.021 0.000 1.006 21 T CB 1.345 70.221 68.868 0.014 0.000 1.328 21 T HN 0.433 nan 8.240 nan 0.000 0.509 22 K N 0.509 120.912 120.400 0.006 0.000 2.316 22 K HA 0.692 5.010 4.320 -0.004 0.000 0.251 22 K C -0.441 176.171 176.600 0.019 0.000 0.934 22 K CA -0.973 55.315 56.287 0.002 0.000 0.802 22 K CB 2.100 34.597 32.500 -0.005 0.000 1.171 22 K HN 0.740 nan 8.250 nan 0.000 0.426 23 G N 1.319 110.133 108.800 0.023 0.000 2.680 23 G HA2 0.490 4.448 3.960 -0.004 0.000 0.290 23 G HA3 0.490 4.448 3.960 -0.004 0.000 0.290 23 G C -1.461 173.452 174.900 0.023 0.000 1.355 23 G CA -0.897 44.222 45.100 0.032 0.000 0.903 23 G HN 0.448 nan 8.290 nan 0.000 0.474 24 K N -0.106 120.309 120.400 0.025 0.000 2.130 24 K HA 0.579 4.896 4.320 -0.004 0.000 0.268 24 K C 0.151 176.765 176.600 0.023 0.000 0.983 24 K CA -0.785 55.514 56.287 0.020 0.000 0.893 24 K CB 2.392 34.903 32.500 0.017 0.000 1.066 24 K HN 0.569 nan 8.250 nan 0.000 0.450 25 I N 0.978 121.559 120.570 0.018 0.000 2.845 25 I HA 0.139 4.306 4.170 -0.004 0.000 0.296 25 I C 1.004 177.132 176.117 0.019 0.000 1.216 25 I CA 1.547 62.858 61.300 0.018 0.000 1.438 25 I CB -0.092 37.916 38.000 0.014 0.000 1.342 25 I HN 0.968 nan 8.210 nan 0.000 0.577 26 G N 4.034 112.846 108.800 0.021 0.000 2.254 26 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.225 26 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.225 26 G C 0.061 174.979 174.900 0.030 0.000 1.003 26 G CA 0.136 45.248 45.100 0.021 0.000 0.622 26 G HN 0.789 nan 8.290 nan 0.000 0.507 27 D N 1.529 121.952 120.400 0.037 0.000 2.414 27 D HA 0.508 5.145 4.640 -0.004 0.000 0.242 27 D C 1.172 177.513 176.300 0.068 0.000 1.129 27 D CA 0.809 54.839 54.000 0.050 0.000 0.885 27 D CB 1.336 42.167 40.800 0.052 0.000 1.198 27 D HN 0.576 nan 8.370 nan 0.000 0.437 28 S N 1.812 117.560 115.700 0.080 0.000 2.624 28 S HA 0.156 4.624 4.470 -0.004 0.000 0.263 28 S C 1.403 176.095 174.600 0.154 0.000 1.287 28 S CA -0.642 57.624 58.200 0.110 0.000 0.990 28 S CB 0.640 63.904 63.200 0.107 0.000 0.950 28 S HN 0.473 nan 8.310 nan 0.000 0.561 29 L N 0.726 122.076 121.223 0.212 0.000 2.275 29 L HA -0.000 4.337 4.340 -0.004 0.000 0.215 29 L C 2.308 179.375 176.870 0.328 0.000 1.119 29 L CA 0.558 55.572 54.840 0.289 0.000 0.790 29 L CB -0.512 41.757 42.059 0.349 0.000 0.919 29 L HN 0.734 nan 8.230 nan 0.000 0.443 30 L N -0.442 120.978 121.223 0.328 0.000 2.072 30 L HA -0.162 4.175 4.340 -0.004 0.000 0.205 30 L C 2.006 178.992 176.870 0.193 0.000 1.079 30 L CA 1.790 56.847 54.840 0.362 0.000 0.752 30 L CB -0.632 41.594 42.059 0.278 0.000 0.906 30 L HN 0.166 nan 8.230 nan 0.000 0.436 31 D N -0.346 120.139 120.400 0.141 0.000 2.116 31 D HA -0.197 4.440 4.640 -0.004 0.000 0.193 31 D C 2.327 178.665 176.300 0.064 0.000 0.998 31 D CA 1.884 55.936 54.000 0.087 0.000 0.836 31 D CB -0.455 40.389 40.800 0.074 0.000 0.951 31 D HN 0.310 nan 8.370 nan 0.000 0.449 32 V N 0.825 120.792 119.914 0.088 0.000 2.287 32 V HA -0.221 3.897 4.120 -0.004 0.000 0.248 32 V C 2.694 178.757 176.094 -0.053 0.000 1.053 32 V CA 1.169 63.507 62.300 0.063 0.000 1.027 32 V CB -0.551 31.378 31.823 0.177 0.000 0.646 32 V HN 0.063 nan 8.190 nan 0.000 0.447 33 V N -0.650 119.195 119.914 -0.114 0.000 2.358 33 V HA -0.180 3.937 4.120 -0.004 0.000 0.246 33 V C 2.376 178.377 176.094 -0.156 0.000 1.047 33 V CA 1.730 63.838 62.300 -0.319 0.000 1.035 33 V CB -0.177 31.319 31.823 -0.544 0.000 0.658 33 V HN 0.389 nan 8.190 nan 0.000 0.452 34 V N -0.642 119.251 119.914 -0.036 0.000 2.307 34 V HA -0.295 3.823 4.120 -0.004 0.000 0.245 34 V C 2.426 178.508 176.094 -0.021 0.000 1.045 34 V CA 2.029 64.326 62.300 -0.005 0.000 1.024 34 V CB -0.589 31.259 31.823 0.042 0.000 0.651 34 V HN 0.526 nan 8.190 nan 0.000 0.449 35 Q N 0.242 120.034 119.800 -0.015 0.000 2.084 35 Q HA -0.136 4.202 4.340 -0.004 0.000 0.202 35 Q C 1.702 177.683 176.000 -0.032 0.000 0.978 35 Q CA 1.564 57.358 55.803 -0.015 0.000 0.844 35 Q CB -0.140 28.597 28.738 -0.002 0.000 0.898 35 Q HN 0.621 nan 8.270 nan 0.000 0.426 36 N N 0.615 119.281 118.700 -0.056 0.000 2.383 36 N HA -0.003 4.735 4.740 -0.004 0.000 0.192 36 N C -0.491 174.966 175.510 -0.089 0.000 1.141 36 N CA 0.149 53.157 53.050 -0.070 0.000 0.851 36 N CB 0.291 38.728 38.487 -0.083 0.000 0.976 36 N HN 0.188 nan 8.380 nan 0.000 0.465 37 N N 0.865 119.514 118.700 -0.085 0.000 2.714 37 N HA -0.180 4.558 4.740 -0.004 0.000 0.252 37 N C -0.814 174.623 175.510 -0.121 0.000 1.014 37 N CA 0.415 53.415 53.050 -0.083 0.000 0.735 37 N CB -1.129 37.325 38.487 -0.055 0.000 0.924 37 N HN 0.204 nan 8.380 nan 0.000 0.540 38 L N 0.881 121.987 121.223 -0.196 0.000 2.456 38 L HA 0.023 4.360 4.340 -0.004 0.000 0.272 38 L C 1.263 178.011 176.870 -0.204 0.000 1.189 38 L CA 0.417 55.100 54.840 -0.263 0.000 0.846 38 L CB 0.353 42.114 42.059 -0.497 0.000 1.111 38 L HN 0.108 nan 8.230 nan 0.000 0.475 39 D N 3.910 124.213 120.400 -0.161 0.000 2.713 39 D HA 0.186 4.824 4.640 -0.004 0.000 0.229 39 D C -0.492 175.749 176.300 -0.099 0.000 1.136 39 D CA 0.076 54.015 54.000 -0.102 0.000 1.010 39 D CB -0.524 40.233 40.800 -0.071 0.000 1.084 39 D HN 0.327 nan 8.370 nan 0.000 0.495 40 I N 1.961 122.464 120.570 -0.111 0.000 2.359 40 I HA 0.173 4.340 4.170 -0.004 0.000 0.284 40 I C -0.088 176.055 176.117 0.043 0.000 1.018 40 I CA -1.024 60.241 61.300 -0.058 0.000 1.173 40 I CB 1.177 39.085 38.000 -0.154 0.000 1.326 40 I HN -0.021 nan 8.210 nan 0.000 0.462 41 D N 5.795 126.217 120.400 0.038 0.000 2.586 41 D HA 0.062 4.700 4.640 -0.004 0.000 0.234 41 D C 1.341 177.691 176.300 0.083 0.000 1.132 41 D CA 1.347 55.373 54.000 0.044 0.000 0.860 41 D CB 0.872 41.685 40.800 0.022 0.000 1.159 41 D HN 0.934 nan 8.370 nan 0.000 0.490 42 G N 2.355 111.200 108.800 0.074 0.000 2.189 42 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.267 42 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.267 42 G C 0.364 175.327 174.900 0.104 0.000 0.975 42 G CA 0.010 45.151 45.100 0.068 0.000 0.644 42 G HN 0.500 nan 8.290 nan 0.000 0.537 43 F N 1.597 121.547 119.950 0.000 0.000 2.543 43 F HA 0.421 4.948 4.527 0.000 0.000 0.375 43 F C 1.423 177.232 175.800 0.015 0.000 1.075 43 F CA 1.336 59.344 58.000 0.013 0.000 1.225 43 F CB 0.619 39.617 39.000 -0.004 0.000 1.099 43 F HN 1.067 nan 8.300 nan 0.000 0.561 44 G N 3.925 112.627 108.800 -0.163 0.000 2.142 44 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.225 44 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.225 44 G C 0.909 175.801 174.900 -0.013 0.000 1.015 44 G CA 0.231 45.307 45.100 -0.040 0.000 0.716 44 G HN 1.289 nan 8.290 nan 0.000 0.508 45 A N -0.150 122.647 122.820 -0.037 0.000 1.884 45 A HA -0.131 4.186 4.320 -0.004 0.000 0.219 45 A C 2.793 180.371 177.584 -0.010 0.000 1.197 45 A CA 2.841 54.870 52.037 -0.014 0.000 0.637 45 A CB -1.145 17.843 19.000 -0.021 0.000 0.827 45 A HN 2.042 nan 8.150 nan 0.000 0.450 46 C N -1.390 117.898 119.300 -0.019 0.000 2.573 46 C HA 0.452 4.909 4.460 -0.004 0.000 0.273 46 C C 0.729 175.718 174.990 -0.001 0.000 1.346 46 C CA 0.283 59.295 59.018 -0.010 0.000 1.702 46 C CB -1.823 25.909 27.740 -0.013 0.000 1.751 46 C HN 0.651 nan 8.230 nan 0.000 0.583 47 E N 0.407 120.610 120.200 0.005 0.000 2.360 47 E HA -0.127 4.220 4.350 -0.004 0.000 0.238 47 E C 0.931 177.543 176.600 0.019 0.000 1.186 47 E CA 0.703 57.115 56.400 0.020 0.000 0.719 47 E CB -1.722 27.991 29.700 0.020 0.000 1.236 47 E HN 1.418 nan 8.360 nan 0.000 0.386 48 G N 0.345 109.152 108.800 0.012 0.000 2.298 48 G HA2 -0.343 3.614 3.960 -0.004 0.000 0.287 48 G HA3 -0.343 3.614 3.960 -0.004 0.000 0.287 48 G C 0.417 175.323 174.900 0.011 0.000 1.075 48 G CA 0.757 45.866 45.100 0.015 0.000 0.960 48 G HN 0.709 nan 8.290 nan 0.000 0.502 49 T N -2.299 112.257 114.554 0.003 0.000 3.182 49 T HA 0.512 4.859 4.350 -0.004 0.000 0.277 49 T C 1.109 175.809 174.700 -0.001 0.000 1.013 49 T CA 0.369 62.470 62.100 0.003 0.000 0.900 49 T CB 0.001 68.871 68.868 0.002 0.000 1.098 49 T HN 1.333 nan 8.240 nan 0.000 0.543 50 L N -0.053 121.168 121.223 -0.004 0.000 3.597 50 L HA -0.212 4.126 4.340 -0.004 0.000 0.440 50 L C 0.989 177.854 176.870 -0.008 0.000 1.277 50 L CA 0.439 55.276 54.840 -0.006 0.000 0.852 50 L CB -1.908 40.149 42.059 -0.003 0.000 1.708 50 L HN 0.575 nan 8.230 nan 0.000 0.885 51 A N -0.871 121.942 122.820 -0.011 0.000 2.609 51 A HA 0.562 4.879 4.320 -0.004 0.000 0.286 51 A C 0.349 177.925 177.584 -0.013 0.000 1.138 51 A CA 0.466 52.498 52.037 -0.010 0.000 0.960 51 A CB 0.388 19.384 19.000 -0.007 0.000 1.208 51 A HN 0.758 nan 8.150 nan 0.000 0.541 52 C N -2.206 117.082 119.300 -0.021 0.000 3.332 52 C HA 0.794 5.252 4.460 -0.004 0.000 0.329 52 C C 0.793 175.764 174.990 -0.031 0.000 1.434 52 C CA 0.285 59.287 59.018 -0.026 0.000 1.314 52 C CB 1.272 28.991 27.740 -0.034 0.000 1.664 52 C HN 0.654 nan 8.230 nan 0.000 0.457 53 S N -1.287 114.398 115.700 -0.025 0.000 2.650 53 S HA 0.106 4.573 4.470 -0.004 0.000 0.240 53 S C 0.960 175.552 174.600 -0.013 0.000 1.007 53 S CA 0.711 58.903 58.200 -0.013 0.000 0.984 53 S CB -0.550 62.655 63.200 0.007 0.000 0.910 53 S HN 1.473 nan 8.310 nan 0.000 0.509 54 T N -0.668 113.835 114.554 -0.085 0.000 3.035 54 T HA -0.067 4.280 4.350 -0.004 0.000 0.268 54 T C 1.684 176.118 174.700 -0.443 0.000 1.109 54 T CA 0.851 62.864 62.100 -0.145 0.000 1.119 54 T CB -1.152 67.640 68.868 -0.127 0.000 0.900 54 T HN 0.763 nan 8.240 nan 0.000 0.503 55 C N 0.872 119.837 119.300 -0.559 0.000 2.614 55 C HA 0.391 4.848 4.460 -0.004 0.000 0.299 55 C C 1.070 175.934 174.990 -0.212 0.000 1.293 55 C CA -1.589 56.796 59.018 -1.054 0.000 1.713 55 C CB -2.590 24.766 27.740 -0.640 0.000 1.890 55 C HN 0.671 nan 8.230 nan 0.000 0.602 56 H N 1.341 120.346 119.070 -0.109 0.000 3.070 56 H HA 0.424 4.986 4.556 0.009 0.000 0.313 56 H C -0.864 174.570 175.328 0.176 0.000 0.997 56 H CA 0.310 56.402 56.048 0.074 0.000 1.438 56 H CB 0.330 30.132 29.762 0.068 0.000 1.455 56 H HN 0.524 nan 8.280 nan 0.000 0.575 57 L N 5.967 127.328 121.223 0.229 0.000 2.371 57 L HA 0.402 4.740 4.340 -0.004 0.000 0.262 57 L C -0.559 176.260 176.870 -0.086 0.000 1.006 57 L CA -0.978 53.831 54.840 -0.052 0.000 0.818 57 L CB 2.370 44.338 42.059 -0.152 0.000 1.354 57 L HN 0.609 nan 8.230 nan 0.000 0.415 58 I N 1.469 121.873 120.570 -0.277 0.000 2.355 58 I HA 0.355 4.522 4.170 -0.004 0.000 0.288 58 I C -0.798 175.148 176.117 -0.284 0.000 0.999 58 I CA -0.164 61.054 61.300 -0.136 0.000 1.163 58 I CB 1.072 38.993 38.000 -0.132 0.000 1.316 58 I HN 0.261 nan 8.210 nan 0.000 0.454 59 F N 3.726 123.667 119.950 -0.015 0.000 2.403 59 F HA 0.367 4.890 4.527 -0.006 0.000 0.326 59 F C 0.938 176.716 175.800 -0.037 0.000 1.081 59 F CA -0.651 57.347 58.000 -0.004 0.000 1.041 59 F CB 0.804 39.874 39.000 0.117 0.000 1.234 59 F HN 0.387 nan 8.300 nan 0.000 0.503 60 E N 0.515 120.779 120.200 0.107 0.000 2.415 60 E HA -0.066 4.282 4.350 -0.004 0.000 0.262 60 E C 0.619 177.261 176.600 0.071 0.000 1.038 60 E CA -0.088 56.343 56.400 0.051 0.000 0.921 60 E CB 0.639 30.339 29.700 0.001 0.000 0.950 60 E HN 0.508 nan 8.360 nan 0.000 0.438 61 Q N 2.379 122.238 119.800 0.098 0.000 2.096 61 Q HA -0.262 4.075 4.340 -0.004 0.000 0.204 61 Q C 1.813 177.909 176.000 0.159 0.000 0.982 61 Q CA 2.450 58.337 55.803 0.140 0.000 0.850 61 Q CB -0.244 28.564 28.738 0.117 0.000 0.901 61 Q HN 0.766 nan 8.270 nan 0.000 0.422 62 H N -1.647 117.493 119.070 0.117 0.000 2.457 62 H HA -0.008 4.546 4.556 -0.003 0.000 0.294 62 H C 1.432 176.814 175.328 0.090 0.000 1.064 62 H CA 1.329 57.430 56.048 0.088 0.000 1.330 62 H CB -0.112 29.687 29.762 0.061 0.000 1.395 62 H HN 0.232 nan 8.280 nan 0.000 0.541 63 I N 0.235 120.499 120.570 -0.511 0.000 2.193 63 I HA -0.151 4.016 4.170 -0.004 0.000 0.240 63 I C 2.192 178.263 176.117 -0.076 0.000 1.084 63 I CA 0.917 62.063 61.300 -0.257 0.000 1.365 63 I CB -1.269 36.614 38.000 -0.195 0.000 1.064 63 I HN 0.290 nan 8.210 nan 0.000 0.410 64 F N 2.776 122.653 119.950 -0.123 0.000 2.115 64 F HA -0.291 4.226 4.527 -0.017 0.000 0.300 64 F C 2.527 178.261 175.800 -0.111 0.000 1.092 64 F CA 2.223 60.144 58.000 -0.131 0.000 1.245 64 F CB -0.311 38.676 39.000 -0.021 0.000 0.995 64 F HN 0.333 nan 8.300 nan 0.000 0.481 65 E N -0.679 119.509 120.200 -0.021 0.000 2.409 65 E HA -0.144 4.203 4.350 -0.004 0.000 0.198 65 E C 0.976 177.485 176.600 -0.152 0.000 1.024 65 E CA 0.807 57.152 56.400 -0.092 0.000 0.861 65 E CB -0.295 29.438 29.700 0.056 0.000 0.788 65 E HN 0.317 nan 8.360 nan 0.000 0.521 66 K N 0.815 121.124 120.400 -0.151 0.000 2.414 66 K HA 0.295 4.613 4.320 -0.004 0.000 0.204 66 K C 0.355 176.850 176.600 -0.175 0.000 1.026 66 K CA -0.156 56.056 56.287 -0.126 0.000 1.108 66 K CB 0.698 33.163 32.500 -0.058 0.000 0.855 66 K HN 0.164 nan 8.250 nan 0.000 0.517 67 L N 1.435 122.487 121.223 -0.285 0.000 2.472 67 L HA 0.121 4.458 4.340 -0.004 0.000 0.260 67 L C 0.901 177.625 176.870 -0.243 0.000 1.209 67 L CA -0.211 54.449 54.840 -0.301 0.000 0.817 67 L CB 0.363 42.143 42.059 -0.466 0.000 1.106 67 L HN 0.059 nan 8.230 nan 0.000 0.479 68 E N 0.840 120.928 120.200 -0.187 0.000 2.414 68 E HA 0.133 4.480 4.350 -0.004 0.000 0.263 68 E C -0.097 176.412 176.600 -0.152 0.000 1.000 68 E CA -0.441 55.876 56.400 -0.138 0.000 0.914 68 E CB 0.849 30.489 29.700 -0.099 0.000 0.948 68 E HN 0.622 nan 8.360 nan 0.000 0.444 69 A N 4.147 126.895 122.820 -0.121 0.000 2.587 69 A HA -0.074 4.243 4.320 -0.004 0.000 0.235 69 A C 0.237 177.763 177.584 -0.097 0.000 1.044 69 A CA 0.230 52.200 52.037 -0.112 0.000 0.754 69 A CB -0.057 18.897 19.000 -0.076 0.000 0.968 69 A HN 0.707 nan 8.150 nan 0.000 0.509 70 I N 2.741 123.253 120.570 -0.096 0.000 2.588 70 I HA 0.247 4.414 4.170 -0.004 0.000 0.283 70 I C 1.131 177.223 176.117 -0.041 0.000 1.119 70 I CA 0.179 61.440 61.300 -0.065 0.000 1.419 70 I CB 0.879 38.850 38.000 -0.047 0.000 1.394 70 I HN 0.861 nan 8.210 nan 0.000 0.562 71 T N 1.859 116.394 114.554 -0.031 0.000 2.874 71 T HA 0.214 4.562 4.350 -0.004 0.000 0.281 71 T C 0.748 175.439 174.700 -0.015 0.000 0.994 71 T CA -0.676 61.411 62.100 -0.022 0.000 1.015 71 T CB 1.228 70.085 68.868 -0.018 0.000 1.028 71 T HN 0.576 nan 8.240 nan 0.000 0.523 72 D N 0.021 120.414 120.400 -0.013 0.000 2.144 72 D HA -0.090 4.547 4.640 -0.004 0.000 0.199 72 D C 1.844 178.139 176.300 -0.008 0.000 0.984 72 D CA 1.228 55.222 54.000 -0.009 0.000 0.834 72 D CB -0.148 40.646 40.800 -0.009 0.000 0.955 72 D HN 0.876 nan 8.370 nan 0.000 0.465 73 E N 0.599 120.794 120.200 -0.008 0.000 2.051 73 E HA -0.210 4.138 4.350 -0.004 0.000 0.192 73 E C 1.937 178.533 176.600 -0.006 0.000 0.991 73 E CA 1.007 57.403 56.400 -0.007 0.000 0.799 73 E CB 0.078 29.775 29.700 -0.006 0.000 0.748 73 E HN 0.284 nan 8.360 nan 0.000 0.449 74 E N 0.181 120.377 120.200 -0.006 0.000 2.051 74 E HA -0.257 4.090 4.350 -0.004 0.000 0.192 74 E C 1.991 178.588 176.600 -0.005 0.000 0.991 74 E CA 1.361 57.760 56.400 -0.003 0.000 0.799 74 E CB -0.122 29.578 29.700 -0.000 0.000 0.748 74 E HN 0.129 nan 8.360 nan 0.000 0.449 75 N N 0.839 119.536 118.700 -0.005 0.000 2.149 75 N HA -0.173 4.564 4.740 -0.004 0.000 0.188 75 N C 1.315 176.818 175.510 -0.012 0.000 1.019 75 N CA 1.768 54.814 53.050 -0.006 0.000 0.857 75 N CB -0.150 38.335 38.487 -0.003 0.000 0.997 75 N HN 0.196 nan 8.380 nan 0.000 0.426 76 D N -0.654 119.740 120.400 -0.011 0.000 2.144 76 D HA -0.123 4.514 4.640 -0.004 0.000 0.200 76 D C 1.718 178.009 176.300 -0.015 0.000 0.978 76 D CA 0.776 54.769 54.000 -0.011 0.000 0.833 76 D CB -0.150 40.645 40.800 -0.008 0.000 0.961 76 D HN 0.274 nan 8.370 nan 0.000 0.470 77 M N 0.133 119.724 119.600 -0.016 0.000 2.193 77 M HA 0.024 4.501 4.480 -0.004 0.000 0.265 77 M C 1.793 178.072 176.300 -0.034 0.000 1.071 77 M CA 0.633 55.921 55.300 -0.020 0.000 1.140 77 M CB -0.509 32.082 32.600 -0.016 0.000 1.369 77 M HN -0.004 nan 8.290 nan 0.000 0.423 78 L N 0.220 121.419 121.223 -0.040 0.000 2.131 78 L HA -0.177 4.160 4.340 -0.004 0.000 0.210 78 L C 1.515 178.328 176.870 -0.094 0.000 1.092 78 L CA 1.857 56.649 54.840 -0.079 0.000 0.759 78 L CB -0.938 41.089 42.059 -0.053 0.000 0.903 78 L HN 0.229 nan 8.230 nan 0.000 0.435 79 D N -0.366 120.002 120.400 -0.054 0.000 2.190 79 D HA -0.195 4.442 4.640 -0.004 0.000 0.200 79 D C 2.033 178.307 176.300 -0.043 0.000 0.992 79 D CA 1.493 55.466 54.000 -0.044 0.000 0.854 79 D CB -0.121 40.664 40.800 -0.025 0.000 0.936 79 D HN 0.404 nan 8.370 nan 0.000 0.462 80 L N -0.226 120.975 121.223 -0.036 0.000 2.592 80 L HA 0.243 4.580 4.340 -0.004 0.000 0.227 80 L C 1.055 177.921 176.870 -0.008 0.000 1.127 80 L CA -0.377 54.454 54.840 -0.016 0.000 0.884 80 L CB -0.194 41.862 42.059 -0.005 0.000 1.065 80 L HN -0.125 nan 8.230 nan 0.000 0.457 81 A N -0.206 122.582 122.820 -0.054 0.000 2.425 81 A HA 0.078 4.395 4.320 -0.004 0.000 0.242 81 A C -0.611 177.007 177.584 0.055 0.000 1.077 81 A CA -0.091 51.928 52.037 -0.030 0.000 0.781 81 A CB -0.045 18.789 19.000 -0.275 0.000 1.020 81 A HN 0.239 nan 8.150 nan 0.000 0.494 82 Y N 1.017 121.354 120.300 0.061 0.000 2.336 82 Y HA 0.412 4.960 4.550 -0.003 0.000 0.331 82 Y C 1.255 177.253 175.900 0.163 0.000 1.211 82 Y CA 0.557 58.707 58.100 0.084 0.000 1.346 82 Y CB 0.669 39.177 38.460 0.079 0.000 1.271 82 Y HN 1.515 nan 8.280 nan 0.000 0.538 83 G N 5.345 113.719 108.800 -0.711 0.000 2.273 83 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.280 83 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.280 83 G C -0.226 174.684 174.900 0.017 0.000 1.047 83 G CA 0.216 45.053 45.100 -0.439 0.000 0.869 83 G HN 0.764 nan 8.290 nan 0.000 0.502 84 L N 0.805 122.021 121.223 -0.011 0.000 2.490 84 L HA 0.412 4.749 4.340 -0.004 0.000 0.274 84 L C 1.468 178.342 176.870 0.006 0.000 1.201 84 L CA 1.076 55.919 54.840 0.006 0.000 0.869 84 L CB 0.568 42.571 42.059 -0.093 0.000 1.123 84 L HN 0.573 nan 8.230 nan 0.000 0.484 85 T N -2.444 112.132 114.554 0.037 0.000 2.858 85 T HA 0.251 4.598 4.350 -0.004 0.000 0.285 85 T C 0.417 175.064 174.700 -0.089 0.000 1.052 85 T CA -0.512 61.568 62.100 -0.032 0.000 1.009 85 T CB 1.502 70.345 68.868 -0.041 0.000 1.241 85 T HN 0.615 nan 8.240 nan 0.000 0.542 86 D N -0.628 119.684 120.400 -0.147 0.000 2.363 86 D HA -0.018 4.620 4.640 -0.004 0.000 0.226 86 D C 1.001 176.930 176.300 -0.619 0.000 1.020 86 D CA 0.197 54.063 54.000 -0.224 0.000 0.892 86 D CB -0.135 40.577 40.800 -0.148 0.000 0.900 86 D HN 0.578 nan 8.370 nan 0.000 0.531 87 R N -0.171 119.953 120.500 -0.627 0.000 2.700 87 R HA 0.302 4.639 4.340 -0.004 0.000 0.399 87 R C -0.454 175.638 176.300 -0.347 0.000 1.115 87 R CA -0.266 55.156 56.100 -1.129 0.000 1.058 87 R CB 0.922 30.917 30.300 -0.508 0.000 1.389 87 R HN -0.103 nan 8.270 nan 0.000 0.582 88 S N 0.966 116.625 115.700 -0.068 0.000 2.508 88 S HA 0.516 4.984 4.470 -0.004 0.000 0.284 88 S C -0.122 174.740 174.600 0.437 0.000 1.192 88 S CA -0.597 57.794 58.200 0.320 0.000 1.070 88 S CB 1.185 64.553 63.200 0.280 0.000 1.004 88 S HN 0.151 nan 8.310 nan 0.000 0.493 89 R N 1.203 122.031 120.500 0.546 0.000 2.799 89 R HA 0.434 4.772 4.340 -0.004 0.000 0.270 89 R C -1.292 175.234 176.300 0.378 0.000 1.010 89 R CA -0.823 55.498 56.100 0.369 0.000 0.916 89 R CB 0.828 31.245 30.300 0.195 0.000 1.228 89 R HN 0.544 nan 8.270 nan 0.000 0.469 90 L N 1.369 122.720 121.223 0.212 0.000 2.315 90 L HA 0.232 4.569 4.340 -0.004 0.000 0.283 90 L C 1.744 178.741 176.870 0.212 0.000 1.089 90 L CA -0.064 54.881 54.840 0.175 0.000 0.833 90 L CB 1.030 43.133 42.059 0.074 0.000 1.170 90 L HN 0.900 nan 8.230 nan 0.000 0.442 91 G N 2.220 111.188 108.800 0.280 0.000 2.450 91 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.220 91 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.220 91 G C 1.518 176.574 174.900 0.260 0.000 1.130 91 G CA 0.987 46.307 45.100 0.367 0.000 0.760 91 G HN 0.895 nan 8.290 nan 0.000 0.557 92 C N -0.796 118.600 119.300 0.160 0.000 2.449 92 C HA 0.150 4.607 4.460 -0.004 0.000 0.283 92 C C 2.167 177.213 174.990 0.093 0.000 1.453 92 C CA 0.444 59.536 59.018 0.123 0.000 1.779 92 C CB -0.477 27.303 27.740 0.066 0.000 1.779 92 C HN 0.355 nan 8.230 nan 0.000 0.546 93 Q N 0.456 120.308 119.800 0.086 0.000 2.356 93 Q HA 0.351 4.688 4.340 -0.004 0.000 0.205 93 Q C 0.303 176.326 176.000 0.039 0.000 0.901 93 Q CA 0.431 56.264 55.803 0.049 0.000 0.938 93 Q CB 0.382 29.136 28.738 0.027 0.000 1.081 93 Q HN 0.594 nan 8.270 nan 0.000 0.517 94 I N 1.001 121.617 120.570 0.078 0.000 2.339 94 I HA 0.191 4.358 4.170 -0.004 0.000 0.290 94 I C -0.097 176.065 176.117 0.075 0.000 0.994 94 I CA -1.023 60.303 61.300 0.045 0.000 1.191 94 I CB 0.841 38.875 38.000 0.057 0.000 1.343 94 I HN -0.074 nan 8.210 nan 0.000 0.458 95 C N 6.333 125.654 119.300 0.035 0.000 2.391 95 C HA 0.517 4.975 4.460 -0.004 0.000 0.339 95 C C 0.709 175.720 174.990 0.036 0.000 1.205 95 C CA -0.954 58.091 59.018 0.044 0.000 1.937 95 C CB 1.291 29.047 27.740 0.027 0.000 2.341 95 C HN 0.561 nan 8.230 nan 0.000 0.516 96 L N 3.137 124.388 121.223 0.046 0.000 2.490 96 L HA 0.319 4.656 4.340 -0.004 0.000 0.274 96 L C 0.915 177.798 176.870 0.021 0.000 1.201 96 L CA 0.759 55.623 54.840 0.039 0.000 0.869 96 L CB 0.249 42.333 42.059 0.041 0.000 1.123 96 L HN 0.930 nan 8.230 nan 0.000 0.484 97 T N -1.292 113.272 114.554 0.017 0.000 2.907 97 T HA 0.312 4.659 4.350 -0.004 0.000 0.290 97 T C 0.750 175.460 174.700 0.016 0.000 1.066 97 T CA -1.017 61.089 62.100 0.010 0.000 1.012 97 T CB 2.005 70.873 68.868 -0.000 0.000 1.184 97 T HN 0.484 nan 8.240 nan 0.000 0.522 98 K N 0.258 120.667 120.400 0.015 0.000 2.044 98 K HA -0.118 4.199 4.320 -0.004 0.000 0.210 98 K C 2.424 179.042 176.600 0.029 0.000 1.049 98 K CA 1.603 57.901 56.287 0.019 0.000 0.927 98 K CB -0.712 31.798 32.500 0.016 0.000 0.713 98 K HN 0.740 nan 8.250 nan 0.000 0.443 99 A N 0.666 123.507 122.820 0.034 0.000 2.125 99 A HA -0.122 4.195 4.320 -0.004 0.000 0.219 99 A C 1.777 179.404 177.584 0.073 0.000 1.156 99 A CA 1.255 53.327 52.037 0.058 0.000 0.671 99 A CB -0.422 18.614 19.000 0.060 0.000 0.794 99 A HN 0.266 nan 8.150 nan 0.000 0.459 100 M N -0.293 119.335 119.600 0.047 0.000 2.561 100 M HA 0.058 4.535 4.480 -0.004 0.000 0.238 100 M C -0.024 176.296 176.300 0.034 0.000 1.131 100 M CA -0.154 55.173 55.300 0.045 0.000 1.046 100 M CB -0.186 32.435 32.600 0.036 0.000 1.532 100 M HN 0.131 nan 8.290 nan 0.000 0.497 101 D N 2.220 122.641 120.400 0.034 0.000 2.533 101 D HA -0.068 4.570 4.640 -0.004 0.000 0.236 101 D C 0.515 176.835 176.300 0.033 0.000 1.137 101 D CA 1.031 55.042 54.000 0.019 0.000 0.867 101 D CB 0.346 41.160 40.800 0.022 0.000 1.170 101 D HN 0.255 nan 8.370 nan 0.000 0.474 102 N N 0.890 119.590 118.700 0.000 0.000 2.863 102 N HA -0.227 4.511 4.740 -0.004 0.000 0.245 102 N C 0.460 176.048 175.510 0.131 0.000 1.001 102 N CA 0.945 54.027 53.050 0.054 0.000 0.901 102 N CB -1.785 36.772 38.487 0.117 0.000 1.124 102 N HN 0.651 nan 8.380 nan 0.000 0.582 103 M N -0.354 119.285 119.600 0.065 0.000 2.207 103 M HA 0.278 4.756 4.480 -0.004 0.000 0.311 103 M C -0.051 176.290 176.300 0.068 0.000 1.127 103 M CA 0.566 55.912 55.300 0.077 0.000 1.181 103 M CB 0.549 33.168 32.600 0.031 0.000 1.409 103 M HN -0.009 nan 8.290 nan 0.000 0.461 104 T N 2.314 116.886 114.554 0.029 0.000 2.824 104 T HA 0.630 4.978 4.350 -0.004 0.000 0.282 104 T C -0.556 174.034 174.700 -0.184 0.000 0.993 104 T CA -0.796 61.283 62.100 -0.035 0.000 0.967 104 T CB 1.599 70.468 68.868 0.003 0.000 0.960 104 T HN 0.685 nan 8.240 nan 0.000 0.441 105 V N 1.396 121.104 119.914 -0.343 0.000 2.815 105 V HA 0.792 4.909 4.120 -0.004 0.000 0.314 105 V C -0.385 175.534 176.094 -0.291 0.000 1.064 105 V CA -1.337 60.681 62.300 -0.470 0.000 0.952 105 V CB 1.905 33.264 31.823 -0.773 0.000 1.020 105 V HN 0.856 nan 8.190 nan 0.000 0.439 106 R N 2.017 122.366 120.500 -0.252 0.000 2.494 106 R HA 0.738 5.076 4.340 -0.004 0.000 0.305 106 R C -1.600 174.632 176.300 -0.112 0.000 0.959 106 R CA -0.605 55.416 56.100 -0.131 0.000 0.864 106 R CB 2.114 32.351 30.300 -0.105 0.000 1.159 106 R HN 0.753 nan 8.270 nan 0.000 0.446 107 V N 7.260 127.161 119.914 -0.022 0.000 2.385 107 V HA 0.293 4.411 4.120 -0.004 0.000 0.269 107 V C -1.589 174.504 176.094 -0.001 0.000 1.043 107 V CA -1.377 60.934 62.300 0.018 0.000 0.906 107 V CB 0.823 32.705 31.823 0.098 0.000 0.995 107 V HN 0.810 nan 8.190 nan 0.000 0.467 108 P HA 0.000 nan 4.420 nan 0.000 0.216 108 P CA 0.000 63.122 63.100 0.037 0.000 0.800 108 P CB 0.000 31.675 31.700 -0.041 0.000 0.726