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 1vk8_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKVTVSIKVV PAVEDGRLHE VIDRAIEKIS SWGXKYEVGP SNTTVEGEFE DATA SEQUENCE EIXDRVKELA RYLEQFAKRF VLQLDIDYKA GGITIEEKVS KYR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.268 177.300 -0.053 0.000 1.155 2 P CA 0.000 63.069 63.100 -0.052 0.000 0.800 2 P CB 0.000 31.651 31.700 -0.083 0.000 0.726 3 K N 0.377 120.746 120.400 -0.050 0.000 2.139 3 K HA 0.766 5.087 4.320 0.001 0.000 0.243 3 K C 0.253 176.810 176.600 -0.071 0.000 0.983 3 K CA -0.917 55.353 56.287 -0.028 0.000 0.890 3 K CB 2.025 34.528 32.500 0.005 0.000 1.090 3 K HN 0.363 nan 8.250 nan 0.000 0.445 4 V N -2.486 117.415 119.914 -0.021 0.000 3.113 4 V HA 0.654 4.774 4.120 0.001 0.000 0.316 4 V C -0.383 175.745 176.094 0.057 0.000 1.125 4 V CA -0.868 61.419 62.300 -0.023 0.000 1.026 4 V CB 1.652 33.469 31.823 -0.010 0.000 1.080 4 V HN 0.917 nan 8.190 nan 0.000 0.444 5 T N -0.442 114.150 114.554 0.064 0.000 2.859 5 T HA 0.800 5.150 4.350 0.001 0.000 0.281 5 T C -0.670 174.109 174.700 0.131 0.000 1.005 5 T CA -0.646 61.512 62.100 0.096 0.000 1.025 5 T CB 1.389 70.301 68.868 0.073 0.000 0.977 5 T HN 1.004 nan 8.240 nan 0.000 0.458 6 V N 2.714 122.721 119.914 0.156 0.000 2.482 6 V HA 0.466 4.587 4.120 0.001 0.000 0.295 6 V C -0.108 176.074 176.094 0.147 0.000 1.026 6 V CA -0.850 61.555 62.300 0.175 0.000 0.856 6 V CB 1.859 33.818 31.823 0.228 0.000 1.001 6 V HN 1.089 nan 8.190 nan 0.000 0.424 7 S N 5.923 121.695 115.700 0.120 0.000 2.457 7 S HA 0.687 5.158 4.470 0.001 0.000 0.289 7 S C -0.288 174.371 174.600 0.097 0.000 1.163 7 S CA -0.319 57.938 58.200 0.095 0.000 1.078 7 S CB 0.759 64.003 63.200 0.073 0.000 0.987 7 S HN 0.542 nan 8.310 nan 0.000 0.482 8 I N 3.163 123.783 120.570 0.083 0.000 2.406 8 I HA 0.447 4.618 4.170 0.001 0.000 0.290 8 I C -0.088 176.063 176.117 0.056 0.000 0.999 8 I CA -0.516 60.834 61.300 0.084 0.000 1.124 8 I CB 1.632 39.684 38.000 0.085 0.000 1.289 8 I HN 0.376 nan 8.210 nan 0.000 0.441 9 K N 5.973 126.414 120.400 0.067 0.000 2.376 9 K HA 0.673 4.994 4.320 0.001 0.000 0.257 9 K C -1.632 175.011 176.600 0.072 0.000 0.939 9 K CA -0.546 55.775 56.287 0.056 0.000 0.809 9 K CB 2.079 34.614 32.500 0.058 0.000 1.121 9 K HN 0.396 nan 8.250 nan 0.000 0.425 10 V N 4.275 124.218 119.914 0.048 0.000 2.417 10 V HA 0.384 4.504 4.120 0.001 0.000 0.291 10 V C -0.662 175.472 176.094 0.067 0.000 1.024 10 V CA -0.856 61.477 62.300 0.056 0.000 0.861 10 V CB 1.636 33.433 31.823 -0.045 0.000 0.985 10 V HN 0.526 nan 8.190 nan 0.000 0.436 11 V N 6.848 126.832 119.914 0.118 0.000 2.327 11 V HA 0.351 4.472 4.120 0.001 0.000 0.272 11 V C -2.311 173.872 176.094 0.148 0.000 1.019 11 V CA -1.492 60.871 62.300 0.106 0.000 0.814 11 V CB 1.473 33.350 31.823 0.091 0.000 1.040 11 V HN 0.729 nan 8.190 nan 0.000 0.440 12 P HA 0.310 nan 4.420 nan 0.000 0.278 12 P C -0.247 177.125 177.300 0.120 0.000 1.238 12 P CA -0.282 62.919 63.100 0.167 0.000 0.794 12 P CB 1.560 33.320 31.700 0.099 0.000 0.955 13 A N 3.186 126.083 122.820 0.128 0.000 3.004 13 A HA 0.483 4.804 4.320 0.001 0.000 0.286 13 A C 0.406 178.029 177.584 0.065 0.000 1.632 13 A CA -0.263 51.820 52.037 0.077 0.000 1.339 13 A CB -1.150 17.888 19.000 0.062 0.000 1.136 13 A HN 0.447 nan 8.150 nan 0.000 0.577 14 V N -0.483 119.461 119.914 0.050 0.000 3.160 14 V HA 0.702 4.823 4.120 0.001 0.000 0.310 14 V C -0.391 175.712 176.094 0.014 0.000 1.181 14 V CA -1.256 61.065 62.300 0.034 0.000 1.047 14 V CB 1.431 33.277 31.823 0.038 0.000 1.068 14 V HN 0.788 nan 8.190 nan 0.000 0.441 15 E N 0.571 120.774 120.200 0.005 0.000 2.404 15 E HA 0.074 4.425 4.350 0.001 0.000 0.261 15 E C 0.604 177.189 176.600 -0.026 0.000 1.074 15 E CA 0.249 56.645 56.400 -0.008 0.000 0.917 15 E CB 0.673 30.369 29.700 -0.008 0.000 0.965 15 E HN 0.819 nan 8.360 nan 0.000 0.433 16 D N 3.239 123.616 120.400 -0.039 0.000 2.172 16 D HA -0.207 4.434 4.640 0.001 0.000 0.196 16 D C 1.634 177.869 176.300 -0.108 0.000 0.999 16 D CA 1.732 55.686 54.000 -0.076 0.000 0.856 16 D CB -0.362 40.393 40.800 -0.074 0.000 0.934 16 D HN 0.704 nan 8.370 nan 0.000 0.453 17 G N -0.011 108.746 108.800 -0.073 0.000 2.498 17 G HA2 -0.191 3.770 3.960 0.001 0.000 0.219 17 G HA3 -0.191 3.770 3.960 0.001 0.000 0.219 17 G C 1.801 176.665 174.900 -0.060 0.000 1.119 17 G CA 0.056 45.115 45.100 -0.069 0.000 0.766 17 G HN 0.280 nan 8.290 nan 0.000 0.552 18 R N -0.916 119.556 120.500 -0.048 0.000 2.397 18 R HA 0.251 4.591 4.340 0.001 0.000 0.241 18 R C 1.962 178.244 176.300 -0.030 0.000 0.914 18 R CA -0.325 55.758 56.100 -0.028 0.000 1.071 18 R CB 0.003 30.300 30.300 -0.005 0.000 1.116 18 R HN 0.334 nan 8.270 nan 0.000 0.524 19 L N 0.453 121.641 121.223 -0.058 0.000 2.005 19 L HA -0.140 4.200 4.340 0.001 0.000 0.207 19 L C 1.749 178.641 176.870 0.037 0.000 1.072 19 L CA 2.030 56.849 54.840 -0.033 0.000 0.744 19 L CB -0.454 41.555 42.059 -0.083 0.000 0.895 19 L HN 0.182 nan 8.230 nan 0.000 0.433 20 H N -1.188 117.860 119.070 -0.036 0.000 2.457 20 H HA -0.106 4.451 4.556 0.001 0.000 0.294 20 H C 2.030 177.314 175.328 -0.074 0.000 1.064 20 H CA 0.905 56.925 56.048 -0.047 0.000 1.330 20 H CB 0.317 30.057 29.762 -0.036 0.000 1.395 20 H HN 0.518 nan 8.280 nan 0.000 0.541 21 E N 0.406 120.624 120.200 0.031 0.000 2.051 21 E HA -0.143 4.207 4.350 0.001 0.000 0.192 21 E C 2.311 178.819 176.600 -0.155 0.000 0.991 21 E CA 1.147 57.508 56.400 -0.065 0.000 0.799 21 E CB 0.179 29.838 29.700 -0.070 0.000 0.748 21 E HN 0.205 nan 8.360 nan 0.000 0.449 22 V N 1.402 121.239 119.914 -0.129 0.000 2.343 22 V HA -0.267 3.854 4.120 0.001 0.000 0.247 22 V C 2.272 178.264 176.094 -0.170 0.000 1.051 22 V CA 1.485 63.675 62.300 -0.183 0.000 1.036 22 V CB -0.392 31.382 31.823 -0.082 0.000 0.654 22 V HN 0.292 nan 8.190 nan 0.000 0.451 23 I N 0.159 120.675 120.570 -0.090 0.000 2.226 23 I HA -0.229 3.942 4.170 0.001 0.000 0.245 23 I C 2.274 178.325 176.117 -0.110 0.000 1.100 23 I CA 1.522 62.775 61.300 -0.079 0.000 1.374 23 I CB -0.526 37.461 38.000 -0.022 0.000 1.057 23 I HN 0.312 nan 8.210 nan 0.000 0.413 24 D N 0.699 121.031 120.400 -0.114 0.000 2.149 24 D HA -0.149 4.492 4.640 0.001 0.000 0.198 24 D C 2.321 178.527 176.300 -0.156 0.000 0.990 24 D CA 0.967 54.892 54.000 -0.126 0.000 0.839 24 D CB -0.248 40.485 40.800 -0.110 0.000 0.948 24 D HN 0.210 nan 8.370 nan 0.000 0.460 25 R N 0.736 121.100 120.500 -0.228 0.000 2.075 25 R HA 0.034 4.375 4.340 0.001 0.000 0.232 25 R C 2.201 178.474 176.300 -0.044 0.000 1.126 25 R CA 0.990 56.956 56.100 -0.223 0.000 0.963 25 R CB -0.912 28.995 30.300 -0.656 0.000 0.858 25 R HN 0.161 nan 8.270 nan 0.000 0.435 26 A N 1.302 124.069 122.820 -0.088 0.000 1.877 26 A HA -0.115 4.205 4.320 0.001 0.000 0.216 26 A C 2.353 179.826 177.584 -0.185 0.000 1.186 26 A CA 1.234 53.225 52.037 -0.078 0.000 0.620 26 A CB -0.533 18.405 19.000 -0.102 0.000 0.822 26 A HN 0.184 nan 8.150 nan 0.000 0.443 27 I N -0.453 120.003 120.570 -0.190 0.000 2.179 27 I HA -0.278 3.893 4.170 0.001 0.000 0.242 27 I C 2.509 178.435 176.117 -0.319 0.000 1.088 27 I CA 1.727 62.875 61.300 -0.253 0.000 1.357 27 I CB -0.471 37.432 38.000 -0.162 0.000 1.051 27 I HN 0.419 nan 8.210 nan 0.000 0.409 28 E N 0.641 120.708 120.200 -0.221 0.000 2.058 28 E HA -0.310 4.041 4.350 0.001 0.000 0.194 28 E C 2.075 178.499 176.600 -0.293 0.000 0.997 28 E CA 1.461 57.735 56.400 -0.210 0.000 0.801 28 E CB -0.084 29.546 29.700 -0.117 0.000 0.746 28 E HN 0.205 nan 8.360 nan 0.000 0.450 29 K N 1.303 121.526 120.400 -0.295 0.000 2.057 29 K HA -0.123 4.198 4.320 0.001 0.000 0.207 29 K C 1.793 177.995 176.600 -0.664 0.000 1.049 29 K CA 1.223 57.277 56.287 -0.389 0.000 0.931 29 K CB -0.370 31.918 32.500 -0.354 0.000 0.714 29 K HN 0.089 nan 8.250 nan 0.000 0.440 30 I N 1.057 121.088 120.570 -0.898 0.000 2.264 30 I HA -0.314 3.857 4.170 0.001 0.000 0.248 30 I C 2.160 177.491 176.117 -1.310 0.000 1.111 30 I CA 1.623 61.948 61.300 -1.625 0.000 1.382 30 I CB -0.452 36.834 38.000 -1.190 0.000 1.060 30 I HN 0.335 nan 8.210 nan 0.000 0.418 31 S N 0.067 115.191 115.700 -0.960 0.000 2.442 31 S HA -0.166 4.304 4.470 0.001 0.000 0.236 31 S C 2.014 176.410 174.600 -0.340 0.000 1.007 31 S CA 1.191 58.925 58.200 -0.777 0.000 0.965 31 S CB -0.671 62.224 63.200 -0.509 0.000 0.773 31 S HN 0.562 nan 8.310 nan 0.000 0.504 32 S N -0.595 114.922 115.700 -0.305 0.000 2.561 32 S HA 0.053 4.524 4.470 0.001 0.000 0.225 32 S C 1.199 175.880 174.600 0.135 0.000 0.977 32 S CA -0.036 58.123 58.200 -0.068 0.000 0.926 32 S CB -0.751 62.417 63.200 -0.054 0.000 0.769 32 S HN 0.697 nan 8.310 nan 0.000 0.533 33 W N 2.423 123.665 121.300 -0.097 0.000 2.584 33 W HA 0.465 5.126 4.660 0.002 0.000 0.264 33 W C 1.580 178.087 176.519 -0.021 0.000 1.264 33 W CA 0.080 57.389 57.345 -0.061 0.000 1.306 33 W CB -1.424 27.998 29.460 -0.063 0.000 1.110 33 W HN 0.610 nan 8.180 nan 0.000 0.606 37 Y N -0.181 120.119 120.300 0.001 0.000 2.609 37 Y HA 0.649 5.200 4.550 0.001 0.000 0.336 37 Y C -1.707 174.179 175.900 -0.024 0.000 1.129 37 Y CA -0.899 57.191 58.100 -0.017 0.000 1.040 37 Y CB 1.986 40.408 38.460 -0.062 0.000 1.310 37 Y HN 0.558 nan 8.280 nan 0.000 0.460 38 E N 2.108 122.340 120.200 0.054 0.000 2.260 38 E HA 0.553 4.904 4.350 0.001 0.000 0.266 38 E C -1.882 174.763 176.600 0.074 0.000 0.887 38 E CA -0.924 55.462 56.400 -0.024 0.000 0.777 38 E CB 2.225 31.913 29.700 -0.019 0.000 1.205 38 E HN 0.700 nan 8.360 nan 0.000 0.414 39 V N 3.625 123.580 119.914 0.067 0.000 2.488 39 V HA 0.501 4.621 4.120 0.001 0.000 0.277 39 V C 0.817 176.916 176.094 0.009 0.000 1.046 39 V CA 0.058 62.389 62.300 0.053 0.000 0.986 39 V CB 1.052 32.904 31.823 0.048 0.000 0.989 39 V HN 0.718 nan 8.190 nan 0.000 0.475 40 G N 4.656 113.459 108.800 0.005 0.000 2.667 40 G HA2 0.592 4.553 3.960 0.001 0.000 0.310 40 G HA3 0.592 4.553 3.960 0.001 0.000 0.310 40 G C -1.820 173.070 174.900 -0.016 0.000 1.259 40 G CA -1.114 43.983 45.100 -0.006 0.000 1.019 40 G HN 0.543 nan 8.290 nan 0.000 0.496 41 P HA -0.041 nan 4.420 nan 0.000 0.220 41 P C 1.616 178.907 177.300 -0.014 0.000 1.148 41 P CA 1.863 64.949 63.100 -0.023 0.000 0.803 41 P CB 0.353 32.044 31.700 -0.016 0.000 0.782 42 S N -2.740 112.958 115.700 -0.003 0.000 2.559 42 S HA 0.161 4.631 4.470 0.001 0.000 0.226 42 S C 0.447 175.055 174.600 0.014 0.000 1.030 42 S CA -0.222 57.983 58.200 0.008 0.000 0.956 42 S CB -0.501 62.707 63.200 0.013 0.000 0.900 42 S HN 0.241 nan 8.310 nan 0.000 0.510 43 N N -0.587 118.119 118.700 0.010 0.000 3.116 43 N HA 0.395 5.136 4.740 0.001 0.000 0.244 43 N C -1.860 173.658 175.510 0.015 0.000 1.485 43 N CA -0.562 52.499 53.050 0.017 0.000 0.884 43 N CB 0.789 39.295 38.487 0.032 0.000 1.415 43 N HN -0.100 nan 8.380 nan 0.000 0.524 44 T N 0.241 114.805 114.554 0.016 0.000 2.812 44 T HA 0.612 4.963 4.350 0.001 0.000 0.282 44 T C -0.998 173.732 174.700 0.049 0.000 0.990 44 T CA -0.329 61.786 62.100 0.025 0.000 0.960 44 T CB 1.058 69.911 68.868 -0.025 0.000 0.948 44 T HN 0.506 nan 8.240 nan 0.000 0.438 45 T N 3.233 117.833 114.554 0.076 0.000 2.767 45 T HA 0.569 4.920 4.350 0.001 0.000 0.284 45 T C 0.279 175.057 174.700 0.130 0.000 0.973 45 T CA -0.641 61.515 62.100 0.093 0.000 0.996 45 T CB 0.905 69.819 68.868 0.076 0.000 0.927 45 T HN 0.562 nan 8.240 nan 0.000 0.456 46 V N 1.309 121.313 119.914 0.150 0.000 2.630 46 V HA 0.732 4.852 4.120 0.001 0.000 0.305 46 V C -0.386 175.808 176.094 0.168 0.000 1.046 46 V CA -0.970 61.445 62.300 0.191 0.000 0.934 46 V CB 1.865 33.846 31.823 0.263 0.000 1.003 46 V HN 0.908 nan 8.190 nan 0.000 0.451 47 E N 2.061 122.353 120.200 0.154 0.000 2.187 47 E HA 0.751 5.101 4.350 0.001 0.000 0.268 47 E C -0.164 176.510 176.600 0.124 0.000 0.896 47 E CA 0.052 56.522 56.400 0.117 0.000 0.766 47 E CB 1.680 31.429 29.700 0.082 0.000 1.142 47 E HN 1.386 nan 8.360 nan 0.000 0.408 48 G N 2.885 111.751 108.800 0.110 0.000 2.325 48 G HA2 0.001 3.961 3.960 0.001 0.000 0.295 48 G HA3 0.001 3.961 3.960 0.001 0.000 0.295 48 G C -1.366 173.586 174.900 0.086 0.000 1.274 48 G CA -0.808 44.348 45.100 0.094 0.000 0.857 48 G HN 0.458 nan 8.290 nan 0.000 0.499 49 E N 0.049 120.289 120.200 0.067 0.000 2.316 49 E HA 0.236 4.586 4.350 0.001 0.000 0.275 49 E C 0.648 177.317 176.600 0.114 0.000 1.029 49 E CA -0.636 55.808 56.400 0.073 0.000 0.871 49 E CB 0.950 30.673 29.700 0.038 0.000 1.022 49 E HN 0.329 nan 8.360 nan 0.000 0.418 50 F N 5.480 125.436 119.950 0.009 0.000 2.065 50 F HA -0.206 4.322 4.527 0.001 0.000 0.298 50 F C 1.692 177.512 175.800 0.034 0.000 1.112 50 F CA 1.967 59.997 58.000 0.050 0.000 1.212 50 F CB 0.112 39.189 39.000 0.128 0.000 0.975 50 F HN 0.626 nan 8.300 nan 0.000 0.476 51 E N -0.262 119.879 120.200 -0.098 0.000 2.106 51 E HA -0.262 4.089 4.350 0.001 0.000 0.192 51 E C 2.175 178.636 176.600 -0.232 0.000 0.984 51 E CA 1.294 57.548 56.400 -0.244 0.000 0.806 51 E CB -0.411 29.247 29.700 -0.070 0.000 0.750 51 E HN 0.618 nan 8.360 nan 0.000 0.458 52 E N 0.986 121.094 120.200 -0.153 0.000 2.051 52 E HA -0.147 4.204 4.350 0.001 0.000 0.192 52 E C 1.039 177.474 176.600 -0.275 0.000 0.991 52 E CA 0.440 56.732 56.400 -0.181 0.000 0.799 52 E CB 0.018 29.645 29.700 -0.121 0.000 0.748 52 E HN 0.082 nan 8.360 nan 0.000 0.449 56 R N 1.289 121.502 120.500 -0.477 0.000 2.115 56 R HA 0.042 4.382 4.340 0.001 0.000 0.230 56 R C 2.093 178.154 176.300 -0.398 0.000 1.111 56 R CA 0.683 56.330 56.100 -0.755 0.000 0.976 56 R CB -0.634 28.549 30.300 -1.863 0.000 0.870 56 R HN 0.167 nan 8.270 nan 0.000 0.445 57 V N 1.693 121.465 119.914 -0.236 0.000 2.407 57 V HA -0.247 3.874 4.120 0.001 0.000 0.248 57 V C 2.209 178.333 176.094 0.051 0.000 1.055 57 V CA 1.689 64.006 62.300 0.028 0.000 1.049 57 V CB -0.375 31.476 31.823 0.047 0.000 0.662 57 V HN 0.326 nan 8.190 nan 0.000 0.455 58 K N 0.029 120.417 120.400 -0.019 0.000 2.032 58 K HA -0.232 4.089 4.320 0.001 0.000 0.209 58 K C 2.135 178.768 176.600 0.053 0.000 1.048 58 K CA 1.923 58.218 56.287 0.014 0.000 0.927 58 K CB -0.247 32.237 32.500 -0.027 0.000 0.712 58 K HN 0.551 nan 8.250 nan 0.000 0.441 59 E N 0.805 121.019 120.200 0.023 0.000 2.077 59 E HA -0.195 4.155 4.350 0.001 0.000 0.193 59 E C 2.017 178.721 176.600 0.173 0.000 0.989 59 E CA 0.830 57.270 56.400 0.067 0.000 0.800 59 E CB -0.103 29.597 29.700 -0.000 0.000 0.746 59 E HN 0.102 nan 8.360 nan 0.000 0.452 60 L N 1.095 122.449 121.223 0.219 0.000 2.012 60 L HA -0.187 4.154 4.340 0.001 0.000 0.210 60 L C 2.211 179.253 176.870 0.287 0.000 1.073 60 L CA 2.157 57.179 54.840 0.303 0.000 0.748 60 L CB -0.664 41.614 42.059 0.364 0.000 0.891 60 L HN 0.060 nan 8.230 nan 0.000 0.431 61 A N -0.749 122.235 122.820 0.273 0.000 1.902 61 A HA -0.247 4.074 4.320 0.001 0.000 0.217 61 A C 2.444 180.240 177.584 0.353 0.000 1.181 61 A CA 1.838 54.105 52.037 0.383 0.000 0.623 61 A CB -0.582 18.618 19.000 0.332 0.000 0.818 61 A HN 0.443 nan 8.150 nan 0.000 0.443 62 R N -1.738 118.903 120.500 0.236 0.000 2.081 62 R HA -0.133 4.208 4.340 0.001 0.000 0.235 62 R C 1.996 178.401 176.300 0.176 0.000 1.131 62 R CA 1.788 57.993 56.100 0.176 0.000 0.960 62 R CB -0.824 29.552 30.300 0.127 0.000 0.856 62 R HN 0.658 nan 8.270 nan 0.000 0.436 63 Y N 0.483 120.836 120.300 0.089 0.000 2.128 63 Y HA -0.169 4.381 4.550 0.001 0.000 0.284 63 Y C 1.584 177.525 175.900 0.070 0.000 1.154 63 Y CA 1.747 59.891 58.100 0.073 0.000 1.149 63 Y CB -0.235 38.297 38.460 0.120 0.000 0.976 63 Y HN 0.033 nan 8.280 nan 0.000 0.505 64 L N 0.119 121.377 121.223 0.059 0.000 2.275 64 L HA -0.162 4.179 4.340 0.001 0.000 0.215 64 L C 2.445 179.297 176.870 -0.030 0.000 1.119 64 L CA 1.398 56.196 54.840 -0.070 0.000 0.790 64 L CB -0.574 41.235 42.059 -0.417 0.000 0.919 64 L HN 0.298 nan 8.230 nan 0.000 0.443 65 E N 0.694 120.955 120.200 0.101 0.000 2.187 65 E HA -0.314 4.037 4.350 0.001 0.000 0.199 65 E C 2.120 178.659 176.600 -0.102 0.000 1.004 65 E CA 1.680 58.149 56.400 0.115 0.000 0.813 65 E CB 0.040 29.799 29.700 0.097 0.000 0.736 65 E HN 0.655 nan 8.360 nan 0.000 0.468 66 Q N -1.058 118.515 119.800 -0.380 0.000 2.291 66 Q HA -0.147 4.194 4.340 0.001 0.000 0.205 66 Q C 1.295 176.931 176.000 -0.607 0.000 0.970 66 Q CA 1.149 56.605 55.803 -0.579 0.000 0.876 66 Q CB -0.099 28.120 28.738 -0.866 0.000 0.935 66 Q HN 0.302 nan 8.270 nan 0.000 0.455 67 F N 0.867 120.740 119.950 -0.128 0.000 2.559 67 F HA 0.463 4.991 4.527 0.001 0.000 0.286 67 F C 0.787 176.563 175.800 -0.040 0.000 1.108 67 F CA -0.008 57.930 58.000 -0.105 0.000 1.436 67 F CB 0.643 39.544 39.000 -0.165 0.000 1.130 67 F HN 0.069 nan 8.300 nan 0.000 0.584 68 A N 0.110 123.026 122.820 0.161 0.000 2.442 68 A HA 0.485 4.805 4.320 0.001 0.000 0.284 68 A C 0.535 178.282 177.584 0.272 0.000 1.058 68 A CA -0.617 51.539 52.037 0.198 0.000 0.738 68 A CB 1.066 20.198 19.000 0.219 0.000 1.242 68 A HN -0.067 nan 8.150 nan 0.000 0.421 69 K N 0.467 120.963 120.400 0.160 0.000 2.432 69 K HA 0.032 4.353 4.320 0.001 0.000 0.196 69 K C 0.527 177.165 176.600 0.063 0.000 1.038 69 K CA 0.743 57.093 56.287 0.104 0.000 0.986 69 K CB 0.080 32.605 32.500 0.042 0.000 0.782 69 K HN 0.645 nan 8.250 nan 0.000 0.485 70 R N 0.227 120.790 120.500 0.105 0.000 2.533 70 R HA 0.315 4.656 4.340 0.001 0.000 0.288 70 R C -1.585 174.795 176.300 0.134 0.000 1.039 70 R CA -0.597 55.497 56.100 -0.011 0.000 0.909 70 R CB 0.795 31.092 30.300 -0.005 0.000 1.195 70 R HN -0.069 nan 8.270 nan 0.000 0.438 71 F N 0.860 120.827 119.950 0.029 0.000 2.654 71 F HA 0.585 5.113 4.527 0.002 0.000 0.308 71 F C -1.529 174.292 175.800 0.035 0.000 1.108 71 F CA -1.390 56.631 58.000 0.035 0.000 0.957 71 F CB 0.989 40.017 39.000 0.047 0.000 1.309 71 F HN 0.065 nan 8.300 nan 0.000 0.446 72 V N 3.016 123.069 119.914 0.232 0.000 2.498 72 V HA 0.474 4.595 4.120 0.001 0.000 0.279 72 V C -0.692 175.577 176.094 0.292 0.000 1.048 72 V CA -0.350 62.050 62.300 0.166 0.000 0.967 72 V CB 1.296 33.184 31.823 0.109 0.000 0.988 72 V HN 0.711 nan 8.190 nan 0.000 0.473 73 L N 5.762 127.134 121.223 0.248 0.000 2.376 73 L HA 0.544 4.885 4.340 0.001 0.000 0.275 73 L C -0.492 176.471 176.870 0.155 0.000 0.987 73 L CA 0.142 55.134 54.840 0.252 0.000 0.828 73 L CB 1.800 44.068 42.059 0.348 0.000 1.249 73 L HN 0.698 nan 8.230 nan 0.000 0.409 74 Q N 5.545 125.423 119.800 0.130 0.000 2.333 74 Q HA 0.660 5.001 4.340 0.001 0.000 0.267 74 Q C -1.473 174.592 176.000 0.108 0.000 1.012 74 Q CA -0.651 55.214 55.803 0.103 0.000 0.824 74 Q CB 2.714 31.502 28.738 0.083 0.000 1.290 74 Q HN 0.591 nan 8.270 nan 0.000 0.449 75 L N 1.861 123.150 121.223 0.109 0.000 2.333 75 L HA 0.499 4.840 4.340 0.001 0.000 0.280 75 L C -0.809 176.128 176.870 0.111 0.000 1.004 75 L CA -0.880 54.034 54.840 0.123 0.000 0.820 75 L CB 1.620 43.766 42.059 0.145 0.000 1.247 75 L HN 0.567 nan 8.230 nan 0.000 0.416 76 D N 4.176 124.641 120.400 0.108 0.000 2.453 76 D HA 0.493 5.133 4.640 0.001 0.000 0.238 76 D C -0.852 175.514 176.300 0.110 0.000 1.088 76 D CA -0.170 53.886 54.000 0.093 0.000 0.854 76 D CB 1.033 41.876 40.800 0.072 0.000 1.076 76 D HN 0.284 nan 8.370 nan 0.000 0.533 77 I N 2.639 123.280 120.570 0.118 0.000 2.354 77 I HA 0.253 4.424 4.170 0.001 0.000 0.292 77 I C -0.107 176.067 176.117 0.096 0.000 0.989 77 I CA -0.840 60.543 61.300 0.139 0.000 1.188 77 I CB 1.651 39.765 38.000 0.190 0.000 1.342 77 I HN 0.242 nan 8.210 nan 0.000 0.457 78 D N 6.010 126.461 120.400 0.086 0.000 2.373 78 D HA 0.149 4.790 4.640 0.001 0.000 0.227 78 D C -1.478 174.852 176.300 0.050 0.000 1.091 78 D CA -0.155 53.883 54.000 0.064 0.000 0.840 78 D CB 0.626 41.454 40.800 0.048 0.000 1.060 78 D HN 0.304 nan 8.370 nan 0.000 0.502 79 Y N 3.449 123.698 120.300 -0.085 0.000 2.334 79 Y HA 0.366 4.917 4.550 0.001 0.000 0.336 79 Y C -0.634 175.212 175.900 -0.089 0.000 0.960 79 Y CA -0.737 57.278 58.100 -0.141 0.000 1.164 79 Y CB 0.954 39.268 38.460 -0.244 0.000 1.155 79 Y HN 0.200 nan 8.280 nan 0.000 0.478 80 K N 4.765 125.031 120.400 -0.222 0.000 2.471 80 K HA 0.734 5.054 4.320 0.001 0.000 0.252 80 K C -1.088 175.411 176.600 -0.167 0.000 0.938 80 K CA -0.901 55.327 56.287 -0.098 0.000 0.796 80 K CB 1.348 33.810 32.500 -0.065 0.000 1.161 80 K HN 0.788 nan 8.250 nan 0.000 0.425 81 A N 2.384 125.178 122.820 -0.043 0.000 2.553 81 A HA 0.349 4.670 4.320 0.001 0.000 0.258 81 A C 1.160 178.715 177.584 -0.049 0.000 1.069 81 A CA 1.365 53.383 52.037 -0.031 0.000 0.767 81 A CB -0.893 18.120 19.000 0.021 0.000 0.997 81 A HN 1.173 nan 8.150 nan 0.000 0.512 82 G N 1.386 110.148 108.800 -0.063 0.000 2.213 82 G HA2 0.332 4.292 3.960 0.001 0.000 0.236 82 G HA3 0.332 4.292 3.960 0.001 0.000 0.236 82 G C 1.476 176.339 174.900 -0.062 0.000 0.991 82 G CA 0.555 45.626 45.100 -0.047 0.000 0.629 82 G HN 3.163 nan 8.290 nan 0.000 0.517 83 G N -1.256 107.483 108.800 -0.100 0.000 2.650 83 G HA2 0.410 4.371 3.960 0.001 0.000 0.686 83 G HA3 0.410 4.371 3.960 0.001 0.000 0.686 83 G C -0.975 173.880 174.900 -0.075 0.000 1.205 83 G CA 0.022 45.061 45.100 -0.101 0.000 0.781 83 G HN 1.801 nan 8.290 nan 0.000 0.648 84 I N 0.708 121.237 120.570 -0.068 0.000 2.827 84 I HA 0.862 5.033 4.170 0.001 0.000 0.298 84 I C 0.296 176.404 176.117 -0.015 0.000 1.235 84 I CA 0.291 61.570 61.300 -0.035 0.000 1.021 84 I CB 2.518 40.499 38.000 -0.032 0.000 1.259 84 I HN 1.465 nan 8.210 nan 0.000 0.427 85 T N 3.538 118.092 114.554 0.000 0.000 2.916 85 T HA 0.539 4.889 4.350 0.001 0.000 0.292 85 T C 1.296 176.009 174.700 0.022 0.000 1.064 85 T CA -0.627 61.480 62.100 0.012 0.000 1.011 85 T CB 1.141 70.013 68.868 0.007 0.000 1.152 85 T HN 0.495 nan 8.240 nan 0.000 0.510 86 I N 0.542 121.129 120.570 0.028 0.000 2.151 86 I HA -0.174 3.996 4.170 0.001 0.000 0.243 86 I C 2.859 178.992 176.117 0.027 0.000 1.080 86 I CA 1.831 63.150 61.300 0.032 0.000 1.339 86 I CB -0.278 37.739 38.000 0.029 0.000 1.039 86 I HN 0.896 nan 8.210 nan 0.000 0.409 87 E N 1.067 121.276 120.200 0.015 0.000 2.085 87 E HA -0.274 4.077 4.350 0.001 0.000 0.194 87 E C 2.012 178.615 176.600 0.006 0.000 0.994 87 E CA 1.440 57.844 56.400 0.007 0.000 0.801 87 E CB 0.008 29.706 29.700 -0.003 0.000 0.743 87 E HN 0.491 nan 8.360 nan 0.000 0.453 88 E N -0.047 120.157 120.200 0.007 0.000 2.153 88 E HA -0.187 4.164 4.350 0.001 0.000 0.194 88 E C 1.947 178.559 176.600 0.021 0.000 0.988 88 E CA 1.112 57.515 56.400 0.004 0.000 0.811 88 E CB 0.130 29.832 29.700 0.003 0.000 0.746 88 E HN 0.125 nan 8.360 nan 0.000 0.466 89 K N -0.398 120.029 120.400 0.044 0.000 2.211 89 K HA -0.038 4.283 4.320 0.001 0.000 0.201 89 K C 1.936 178.625 176.600 0.149 0.000 1.052 89 K CA 0.924 57.263 56.287 0.086 0.000 0.973 89 K CB 0.640 33.183 32.500 0.071 0.000 0.766 89 K HN 0.079 nan 8.250 nan 0.000 0.466 90 V N -2.578 117.404 119.914 0.113 0.000 3.570 90 V HA 0.053 4.174 4.120 0.001 0.000 0.257 90 V C 1.858 178.012 176.094 0.101 0.000 1.272 90 V CA 0.657 63.058 62.300 0.167 0.000 1.079 90 V CB 0.451 32.336 31.823 0.104 0.000 0.829 90 V HN 0.182 nan 8.190 nan 0.000 0.454 91 S N 1.505 117.213 115.700 0.013 0.000 2.419 91 S HA -0.255 4.216 4.470 0.001 0.000 0.233 91 S C 1.997 176.541 174.600 -0.093 0.000 1.016 91 S CA 1.820 60.004 58.200 -0.026 0.000 0.974 91 S CB -0.638 62.543 63.200 -0.032 0.000 0.786 91 S HN 0.776 nan 8.310 nan 0.000 0.492 92 K N 0.653 120.923 120.400 -0.216 0.000 2.152 92 K HA -0.126 4.195 4.320 0.001 0.000 0.206 92 K C 0.657 176.976 176.600 -0.467 0.000 1.048 92 K CA 1.383 57.420 56.287 -0.417 0.000 0.933 92 K CB -0.323 31.781 32.500 -0.659 0.000 0.721 92 K HN 0.591 nan 8.250 nan 0.000 0.447 93 Y N 0.538 120.835 120.300 -0.004 0.000 2.625 93 Y HA 0.359 4.910 4.550 0.001 0.000 0.285 93 Y C 0.222 176.119 175.900 -0.006 0.000 1.168 93 Y CA -0.570 57.527 58.100 -0.004 0.000 1.250 93 Y CB 0.362 38.821 38.460 -0.003 0.000 1.130 93 Y HN -0.115 nan 8.280 nan 0.000 0.526 94 R N 0.000 120.538 120.500 0.064 0.000 2.786 94 R HA 0.000 4.341 4.340 0.001 0.000 0.208 94 R CA 0.000 56.124 56.100 0.040 0.000 0.921 94 R CB 0.000 30.322 30.300 0.037 0.000 0.687 94 R HN 0.000 nan 8.270 nan 0.000 0.535