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 1xwb_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVYQVKDKAD LDGQLTKASG KLVVLDFFAT WCGPCKMISP KLVELSTQFA DATA SEQUENCE DNVVVLKVDV DECEDIAMEY NISSMPTFVF LKNGVKVEEF AGANAKRLED DATA SEQUENCE VIKANI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 V N 1.748 121.662 119.914 -0.000 0.000 2.267 2 V HA 0.223 4.343 4.120 0.000 0.000 0.254 2 V C -0.245 175.846 176.094 -0.005 0.000 1.144 2 V CA -0.534 61.754 62.300 -0.021 0.000 0.992 2 V CB -0.712 31.066 31.823 -0.076 0.000 1.199 2 V HN 0.459 nan 8.190 nan 0.000 0.493 3 Y N 3.652 123.897 120.300 -0.091 0.000 2.346 3 Y HA 0.323 4.873 4.550 0.000 0.000 0.330 3 Y C 0.538 176.368 175.900 -0.117 0.000 1.178 3 Y CA -0.016 58.030 58.100 -0.090 0.000 1.331 3 Y CB 0.704 39.122 38.460 -0.070 0.000 1.253 3 Y HN 0.599 nan 8.280 nan 0.000 0.529 4 Q N 6.098 125.441 119.800 -0.762 0.000 2.278 4 Q HA 0.475 4.815 4.340 0.000 0.000 0.257 4 Q C -1.083 174.346 176.000 -0.952 0.000 0.928 4 Q CA -1.077 54.327 55.803 -0.664 0.000 0.932 4 Q CB 1.260 29.744 28.738 -0.423 0.000 1.221 4 Q HN 0.755 nan 8.270 nan 0.000 0.434 5 V N 2.057 121.650 119.914 -0.535 0.000 2.583 5 V HA 0.218 4.338 4.120 0.000 0.000 0.287 5 V C 0.480 176.449 176.094 -0.209 0.000 1.051 5 V CA -0.087 62.027 62.300 -0.309 0.000 1.010 5 V CB 1.337 33.089 31.823 -0.119 0.000 0.988 5 V HN 0.899 nan 8.190 nan 0.000 0.478 6 K N 2.502 122.839 120.400 -0.104 0.000 2.098 6 K HA 0.109 4.429 4.320 0.000 0.000 0.203 6 K C 0.303 176.886 176.600 -0.029 0.000 1.051 6 K CA 1.375 57.627 56.287 -0.059 0.000 0.957 6 K CB 0.004 32.500 32.500 -0.006 0.000 0.738 6 K HN 1.046 nan 8.250 nan 0.000 0.447 7 D N -1.416 118.981 120.400 -0.005 0.000 2.768 7 D HA 0.005 4.645 4.640 0.000 0.000 0.327 7 D C 0.098 176.414 176.300 0.027 0.000 1.302 7 D CA -0.616 53.391 54.000 0.011 0.000 0.897 7 D CB 1.109 41.921 40.800 0.020 0.000 1.420 7 D HN -0.185 nan 8.370 nan 0.000 0.494 8 K N -0.221 120.205 120.400 0.042 0.000 2.148 8 K HA 0.029 4.349 4.320 0.000 0.000 0.204 8 K C 1.865 178.499 176.600 0.057 0.000 1.050 8 K CA 1.528 57.852 56.287 0.062 0.000 0.942 8 K CB -0.378 32.165 32.500 0.070 0.000 0.724 8 K HN 0.409 nan 8.250 nan 0.000 0.446 9 A N 0.876 123.723 122.820 0.045 0.000 1.929 9 A HA -0.156 4.164 4.320 0.000 0.000 0.216 9 A C 1.810 179.421 177.584 0.045 0.000 1.176 9 A CA 1.808 53.870 52.037 0.041 0.000 0.628 9 A CB -0.565 18.455 19.000 0.033 0.000 0.816 9 A HN 0.488 nan 8.150 nan 0.000 0.444 10 D N -0.405 120.027 120.400 0.052 0.000 2.117 10 D HA -0.136 4.504 4.640 0.000 0.000 0.198 10 D C 1.770 178.117 176.300 0.078 0.000 0.982 10 D CA 1.226 55.270 54.000 0.074 0.000 0.828 10 D CB -0.196 40.666 40.800 0.102 0.000 0.967 10 D HN 0.261 nan 8.370 nan 0.000 0.464 11 L N 0.546 121.807 121.223 0.063 0.000 2.017 11 L HA -0.112 4.228 4.340 0.000 0.000 0.208 11 L C 1.532 178.438 176.870 0.060 0.000 1.073 11 L CA 1.858 56.731 54.840 0.055 0.000 0.745 11 L CB -0.726 41.360 42.059 0.044 0.000 0.894 11 L HN -0.084 nan 8.230 nan 0.000 0.432 12 D N -0.078 120.359 120.400 0.062 0.000 2.106 12 D HA -0.187 4.453 4.640 0.000 0.000 0.191 12 D C 2.113 178.436 176.300 0.039 0.000 0.997 12 D CA 1.678 55.711 54.000 0.055 0.000 0.834 12 D CB -0.756 40.073 40.800 0.048 0.000 0.956 12 D HN 0.522 nan 8.370 nan 0.000 0.448 13 G N 0.163 108.982 108.800 0.031 0.000 2.422 13 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 13 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 13 G C 1.669 176.571 174.900 0.003 0.000 1.146 13 G CA 0.857 45.966 45.100 0.014 0.000 0.769 13 G HN 0.219 nan 8.290 nan 0.000 0.547 14 Q N -0.035 119.772 119.800 0.012 0.000 2.119 14 Q HA 0.115 4.455 4.340 0.000 0.000 0.201 14 Q C 2.500 178.504 176.000 0.007 0.000 0.972 14 Q CA 0.934 56.735 55.803 -0.002 0.000 0.847 14 Q CB -0.354 28.407 28.738 0.038 0.000 0.903 14 Q HN 0.516 nan 8.270 nan 0.000 0.433 15 L N -0.261 120.977 121.223 0.025 0.000 2.291 15 L HA -0.105 4.235 4.340 0.000 0.000 0.214 15 L C 2.286 179.172 176.870 0.026 0.000 1.120 15 L CA 1.500 56.360 54.840 0.033 0.000 0.799 15 L CB -0.631 41.462 42.059 0.057 0.000 0.925 15 L HN 0.410 nan 8.230 nan 0.000 0.446 16 T N -3.713 110.852 114.554 0.019 0.000 2.894 16 T HA -0.101 4.249 4.350 0.000 0.000 0.258 16 T C 1.870 176.572 174.700 0.004 0.000 1.043 16 T CA 0.373 62.481 62.100 0.013 0.000 1.141 16 T CB -0.107 68.768 68.868 0.011 0.000 0.873 16 T HN 0.138 nan 8.240 nan 0.000 0.449 17 K N 1.426 121.823 120.400 -0.006 0.000 2.152 17 K HA 0.062 4.382 4.320 0.000 0.000 0.206 17 K C 2.594 179.187 176.600 -0.011 0.000 1.048 17 K CA 1.209 57.486 56.287 -0.017 0.000 0.933 17 K CB -0.458 32.019 32.500 -0.039 0.000 0.721 17 K HN 0.495 nan 8.250 nan 0.000 0.447 18 A N 0.937 123.755 122.820 -0.003 0.000 2.121 18 A HA -0.122 4.198 4.320 0.000 0.000 0.218 18 A C 1.204 178.795 177.584 0.011 0.000 1.154 18 A CA 1.451 53.491 52.037 0.005 0.000 0.679 18 A CB -0.333 18.675 19.000 0.013 0.000 0.795 18 A HN 0.365 nan 8.150 nan 0.000 0.458 19 S N -3.069 112.638 115.700 0.011 0.000 4.120 19 S HA -0.202 4.268 4.470 0.000 0.000 0.625 19 S C 1.123 175.734 174.600 0.018 0.000 1.925 19 S CA 1.868 60.075 58.200 0.012 0.000 4.213 19 S CB -1.777 61.427 63.200 0.008 0.000 0.206 19 S HN 1.748 nan 8.310 nan 0.000 0.523 20 G N 2.277 111.087 108.800 0.017 0.000 3.707 20 G HA2 0.452 4.412 3.960 0.000 0.000 0.286 20 G HA3 0.452 4.412 3.960 0.000 0.000 0.286 20 G C -0.053 174.861 174.900 0.023 0.000 1.112 20 G CA -0.128 44.984 45.100 0.020 0.000 0.861 20 G HN 0.579 nan 8.290 nan 0.000 0.534 21 K N 0.151 120.566 120.400 0.025 0.000 2.095 21 K HA 0.394 4.714 4.320 0.000 0.000 0.252 21 K C -0.684 175.939 176.600 0.038 0.000 0.977 21 K CA -0.995 55.310 56.287 0.029 0.000 0.900 21 K CB 2.194 34.711 32.500 0.028 0.000 1.060 21 K HN 0.059 nan 8.250 nan 0.000 0.449 22 L N 2.356 123.604 121.223 0.043 0.000 2.513 22 L HA 0.038 4.378 4.340 0.000 0.000 0.272 22 L C -0.849 176.055 176.870 0.057 0.000 1.187 22 L CA 0.316 55.197 54.840 0.067 0.000 0.895 22 L CB 0.571 42.677 42.059 0.079 0.000 1.147 22 L HN 0.254 nan 8.230 nan 0.000 0.483 23 V N 5.971 125.919 119.914 0.056 0.000 2.472 23 V HA 0.479 4.599 4.120 0.000 0.000 0.290 23 V C -0.291 175.773 176.094 -0.050 0.000 1.037 23 V CA -0.697 61.611 62.300 0.013 0.000 0.908 23 V CB 1.754 33.588 31.823 0.018 0.000 0.985 23 V HN 0.514 nan 8.190 nan 0.000 0.454 24 V N 6.122 125.959 119.914 -0.128 0.000 2.380 24 V HA 0.414 4.534 4.120 0.000 0.000 0.286 24 V C -0.328 175.631 176.094 -0.225 0.000 1.015 24 V CA -0.387 61.726 62.300 -0.312 0.000 0.834 24 V CB 1.375 33.034 31.823 -0.273 0.000 1.009 24 V HN 0.633 nan 8.190 nan 0.000 0.428 25 L N 3.911 124.988 121.223 -0.245 0.000 2.265 25 L HA 0.526 4.866 4.340 0.000 0.000 0.288 25 L C -0.169 176.551 176.870 -0.251 0.000 1.058 25 L CA -0.315 54.361 54.840 -0.274 0.000 0.809 25 L CB 1.210 43.084 42.059 -0.308 0.000 1.179 25 L HN 0.558 nan 8.230 nan 0.000 0.429 26 D N 3.646 123.861 120.400 -0.308 0.000 2.443 26 D HA 0.250 4.890 4.640 0.000 0.000 0.221 26 D C -0.795 175.257 176.300 -0.412 0.000 1.097 26 D CA -0.254 53.526 54.000 -0.367 0.000 0.865 26 D CB 0.384 41.074 40.800 -0.183 0.000 1.034 26 D HN 0.090 nan 8.370 nan 0.000 0.511 27 F N 4.674 124.388 119.950 -0.393 0.000 2.444 27 F HA 0.332 4.859 4.527 0.000 0.000 0.360 27 F C 0.115 175.785 175.800 -0.216 0.000 1.106 27 F CA -0.617 57.228 58.000 -0.258 0.000 1.170 27 F CB 0.443 39.293 39.000 -0.250 0.000 1.113 27 F HN 0.266 nan 8.300 nan 0.000 0.521 28 F N 2.954 122.763 119.950 -0.235 0.000 2.626 28 F HA 0.881 5.408 4.527 0.000 0.000 0.311 28 F C -1.569 174.021 175.800 -0.350 0.000 1.088 28 F CA -0.962 56.857 58.000 -0.302 0.000 0.949 28 F CB 1.359 40.191 39.000 -0.281 0.000 1.322 28 F HN 0.446 nan 8.300 nan 0.000 0.461 29 A N 1.530 123.495 122.820 -1.426 0.000 2.435 29 A HA 0.491 4.811 4.320 0.000 0.000 0.304 29 A C 0.397 176.996 177.584 -1.643 0.000 1.064 29 A CA -0.101 51.004 52.037 -1.554 0.000 0.727 29 A CB 1.136 18.980 19.000 -1.926 0.000 1.284 29 A HN 1.144 nan 8.150 nan 0.000 0.415 30 T N -1.511 112.402 114.554 -1.068 0.000 2.962 30 T HA -0.120 4.230 4.350 0.000 0.000 0.270 30 T C 1.162 175.694 174.700 -0.280 0.000 1.088 30 T CA 1.639 63.425 62.100 -0.523 0.000 1.127 30 T CB -0.393 68.364 68.868 -0.185 0.000 0.883 30 T HN 0.920 nan 8.240 nan 0.000 0.493 31 W N 0.630 121.806 121.300 -0.205 0.000 3.256 31 W HA 0.438 5.098 4.660 0.000 0.000 0.269 31 W C 0.377 176.832 176.519 -0.105 0.000 1.310 31 W CA -1.174 56.099 57.345 -0.121 0.000 1.673 31 W CB -1.066 28.336 29.460 -0.098 0.000 1.115 31 W HN 0.251 nan 8.180 nan 0.000 0.686 32 C N 3.523 122.602 119.300 -0.369 0.000 2.281 32 C HA 0.612 5.072 4.460 0.000 0.000 0.336 32 C C 2.045 176.985 174.990 -0.082 0.000 1.217 32 C CA 0.453 59.312 59.018 -0.265 0.000 1.730 32 C CB 0.082 27.452 27.740 -0.617 0.000 2.338 32 C HN 0.460 nan 8.230 nan 0.000 0.521 33 G N 6.379 115.198 108.800 0.032 0.000 2.453 33 G HA2 -0.067 3.893 3.960 0.000 0.000 0.215 33 G HA3 -0.067 3.893 3.960 0.000 0.000 0.215 33 G C -0.600 174.331 174.900 0.052 0.000 1.201 33 G CA 1.009 46.139 45.100 0.050 0.000 0.784 33 G HN 0.645 nan 8.290 nan 0.000 0.545 34 P HA -0.032 nan 4.420 nan 0.000 0.219 34 P C 1.756 179.111 177.300 0.091 0.000 1.146 34 P CA 0.851 63.997 63.100 0.077 0.000 0.808 34 P CB -0.164 31.585 31.700 0.082 0.000 0.779 35 C N -0.662 118.677 119.300 0.065 0.000 2.440 35 C HA -0.042 4.418 4.460 0.000 0.000 0.278 35 C C 2.545 177.645 174.990 0.182 0.000 1.295 35 C CA 0.705 59.804 59.018 0.135 0.000 1.738 35 C CB -1.353 26.468 27.740 0.134 0.000 1.987 35 C HN 0.260 nan 8.230 nan 0.000 0.492 36 K N 0.518 121.003 120.400 0.141 0.000 2.097 36 K HA -0.115 4.205 4.320 0.000 0.000 0.205 36 K C 2.190 178.842 176.600 0.086 0.000 1.050 36 K CA 1.190 57.553 56.287 0.127 0.000 0.938 36 K CB -0.245 32.312 32.500 0.094 0.000 0.718 36 K HN 0.558 nan 8.250 nan 0.000 0.442 37 M N 0.425 120.075 119.600 0.083 0.000 2.132 37 M HA -0.130 4.350 4.480 0.000 0.000 0.263 37 M C 2.138 178.486 176.300 0.079 0.000 1.065 37 M CA 1.373 56.716 55.300 0.072 0.000 1.122 37 M CB -0.067 32.576 32.600 0.071 0.000 1.365 37 M HN 0.081 nan 8.290 nan 0.000 0.411 38 I N 0.137 120.773 120.570 0.110 0.000 2.546 38 I HA -0.145 4.025 4.170 0.000 0.000 0.255 38 I C 2.332 178.505 176.117 0.094 0.000 1.163 38 I CA 1.497 62.875 61.300 0.130 0.000 1.457 38 I CB -0.865 37.276 38.000 0.236 0.000 1.092 38 I HN 0.572 nan 8.210 nan 0.000 0.434 39 S N 0.733 116.472 115.700 0.064 0.000 2.372 39 S HA -0.166 4.304 4.470 0.000 0.000 0.227 39 S C -0.000 174.594 174.600 -0.010 0.000 1.044 39 S CA 2.445 60.644 58.200 -0.003 0.000 1.050 39 S CB -1.415 61.752 63.200 -0.054 0.000 0.901 39 S HN 0.552 nan 8.310 nan 0.000 0.447 40 P HA -0.090 nan 4.420 nan 0.000 0.215 40 P C 1.349 178.649 177.300 -0.001 0.000 1.157 40 P CA 1.181 64.279 63.100 -0.004 0.000 0.868 40 P CB 0.008 31.710 31.700 0.004 0.000 0.788 41 K N -0.105 120.303 120.400 0.013 0.000 2.147 41 K HA -0.085 4.235 4.320 0.000 0.000 0.205 41 K C 1.989 178.594 176.600 0.009 0.000 1.049 41 K CA 1.049 57.344 56.287 0.012 0.000 0.936 41 K CB -1.261 31.254 32.500 0.025 0.000 0.722 41 K HN 0.035 nan 8.250 nan 0.000 0.446 42 L N -0.110 121.121 121.223 0.014 0.000 2.017 42 L HA -0.164 4.176 4.340 0.000 0.000 0.208 42 L C 1.918 178.787 176.870 -0.002 0.000 1.073 42 L CA 1.461 56.306 54.840 0.008 0.000 0.745 42 L CB -0.358 41.723 42.059 0.036 0.000 0.894 42 L HN 0.048 nan 8.230 nan 0.000 0.432 43 V N 0.150 120.055 119.914 -0.016 0.000 2.332 43 V HA -0.316 3.804 4.120 0.000 0.000 0.248 43 V C 2.552 178.631 176.094 -0.026 0.000 1.055 43 V CA 2.089 64.374 62.300 -0.025 0.000 1.038 43 V CB -0.588 31.215 31.823 -0.034 0.000 0.651 43 V HN 0.543 nan 8.190 nan 0.000 0.450 44 E N 0.018 120.201 120.200 -0.028 0.000 2.058 44 E HA -0.241 4.109 4.350 0.000 0.000 0.194 44 E C 2.187 178.746 176.600 -0.067 0.000 0.997 44 E CA 1.563 57.935 56.400 -0.046 0.000 0.801 44 E CB -0.141 29.535 29.700 -0.039 0.000 0.746 44 E HN 0.571 nan 8.360 nan 0.000 0.450 45 L N 0.845 122.051 121.223 -0.027 0.000 2.275 45 L HA -0.127 4.213 4.340 0.000 0.000 0.215 45 L C 2.691 179.597 176.870 0.059 0.000 1.119 45 L CA 1.078 55.925 54.840 0.012 0.000 0.790 45 L CB -0.237 41.892 42.059 0.118 0.000 0.919 45 L HN 0.209 nan 8.230 nan 0.000 0.443 46 S N -1.871 113.848 115.700 0.032 0.000 2.362 46 S HA -0.123 4.347 4.470 0.000 0.000 0.221 46 S C 1.942 176.553 174.600 0.017 0.000 1.032 46 S CA 1.155 59.386 58.200 0.051 0.000 0.973 46 S CB -0.659 62.555 63.200 0.024 0.000 0.849 46 S HN 0.302 nan 8.310 nan 0.000 0.465 47 T N 2.430 116.966 114.554 -0.030 0.000 2.746 47 T HA -0.158 4.192 4.350 0.000 0.000 0.267 47 T C 1.940 176.581 174.700 -0.099 0.000 1.039 47 T CA 1.640 63.710 62.100 -0.050 0.000 1.142 47 T CB -0.539 68.295 68.868 -0.058 0.000 0.866 47 T HN 0.599 nan 8.240 nan 0.000 0.444 48 Q N 0.138 119.816 119.800 -0.203 0.000 2.291 48 Q HA -0.021 4.319 4.340 0.000 0.000 0.205 48 Q C 0.183 175.816 176.000 -0.612 0.000 0.970 48 Q CA 1.072 56.619 55.803 -0.427 0.000 0.876 48 Q CB -0.048 28.345 28.738 -0.574 0.000 0.935 48 Q HN 0.620 nan 8.270 nan 0.000 0.455 49 F N -1.338 118.614 119.950 0.003 0.000 2.790 49 F HA 0.441 4.968 4.527 0.000 0.000 0.371 49 F C 0.928 176.732 175.800 0.006 0.000 1.293 49 F CA -0.335 57.670 58.000 0.007 0.000 1.205 49 F CB 0.623 39.633 39.000 0.016 0.000 1.047 49 F HN 0.028 nan 8.300 nan 0.000 0.510 50 A N -0.514 122.371 122.820 0.109 0.000 2.121 50 A HA -0.108 4.212 4.320 0.000 0.000 0.218 50 A C 1.847 179.472 177.584 0.067 0.000 1.154 50 A CA 1.448 53.527 52.037 0.070 0.000 0.679 50 A CB -0.247 18.768 19.000 0.025 0.000 0.795 50 A HN 0.266 nan 8.150 nan 0.000 0.458 51 D N -0.905 119.545 120.400 0.083 0.000 2.249 51 D HA -0.031 4.609 4.640 0.000 0.000 0.205 51 D C 0.967 177.309 176.300 0.070 0.000 0.962 51 D CA 0.979 55.019 54.000 0.066 0.000 0.860 51 D CB -0.044 40.794 40.800 0.063 0.000 0.955 51 D HN 0.513 nan 8.370 nan 0.000 0.505 52 N N -0.724 118.035 118.700 0.099 0.000 2.194 52 N HA 0.106 4.846 4.740 0.000 0.000 0.231 52 N C -1.452 174.091 175.510 0.054 0.000 1.247 52 N CA 0.024 53.112 53.050 0.065 0.000 0.884 52 N CB 1.467 39.983 38.487 0.049 0.000 1.146 52 N HN -0.236 nan 8.380 nan 0.000 0.516 53 V N 0.544 120.507 119.914 0.082 0.000 2.851 53 V HA 0.452 4.572 4.120 0.000 0.000 0.307 53 V C -0.764 175.367 176.094 0.062 0.000 1.129 53 V CA -0.949 61.395 62.300 0.072 0.000 0.932 53 V CB 2.023 33.907 31.823 0.102 0.000 1.024 53 V HN -0.311 nan 8.190 nan 0.000 0.426 54 V N 4.124 124.061 119.914 0.038 0.000 2.384 54 V HA 0.490 4.610 4.120 0.000 0.000 0.287 54 V C -0.271 175.826 176.094 0.005 0.000 1.020 54 V CA -0.617 61.696 62.300 0.021 0.000 0.850 54 V CB 1.814 33.643 31.823 0.011 0.000 0.987 54 V HN 0.621 nan 8.190 nan 0.000 0.436 55 V N 6.668 126.585 119.914 0.005 0.000 2.311 55 V HA 0.412 4.532 4.120 0.000 0.000 0.275 55 V C -0.339 175.736 176.094 -0.031 0.000 1.022 55 V CA -0.454 61.834 62.300 -0.020 0.000 0.830 55 V CB 1.259 33.080 31.823 -0.004 0.000 1.012 55 V HN 0.515 nan 8.190 nan 0.000 0.452 56 L N 4.943 126.124 121.223 -0.071 0.000 2.334 56 L HA 0.570 4.910 4.340 0.000 0.000 0.275 56 L C 0.071 176.818 176.870 -0.205 0.000 1.036 56 L CA -0.455 54.327 54.840 -0.098 0.000 0.807 56 L CB 1.408 43.409 42.059 -0.097 0.000 1.231 56 L HN 0.502 nan 8.230 nan 0.000 0.438 57 K N 1.075 121.322 120.400 -0.254 0.000 2.206 57 K HA 0.694 5.014 4.320 0.000 0.000 0.264 57 K C -1.422 174.949 176.600 -0.380 0.000 0.967 57 K CA -0.480 55.603 56.287 -0.340 0.000 0.844 57 K CB 1.433 33.706 32.500 -0.378 0.000 1.099 57 K HN 0.344 nan 8.250 nan 0.000 0.441 58 V N 3.987 123.629 119.914 -0.453 0.000 2.357 58 V HA 0.074 4.194 4.120 0.000 0.000 0.281 58 V C -0.588 175.369 176.094 -0.229 0.000 1.015 58 V CA -0.977 61.031 62.300 -0.486 0.000 0.827 58 V CB 1.226 32.423 31.823 -1.043 0.000 1.018 58 V HN 0.784 nan 8.190 nan 0.000 0.432 59 D N 3.567 123.929 120.400 -0.062 0.000 2.346 59 D HA 0.045 4.685 4.640 0.000 0.000 0.260 59 D C 1.311 177.591 176.300 -0.033 0.000 1.252 59 D CA 0.105 54.118 54.000 0.022 0.000 0.895 59 D CB 1.972 42.799 40.800 0.045 0.000 1.097 59 D HN 0.470 nan 8.370 nan 0.000 0.489 60 V N 1.588 121.486 119.914 -0.028 0.000 2.759 60 V HA -0.140 3.980 4.120 0.000 0.000 0.256 60 V C 1.291 177.415 176.094 0.050 0.000 1.080 60 V CA 1.144 63.476 62.300 0.054 0.000 1.101 60 V CB -0.165 31.709 31.823 0.085 0.000 0.698 60 V HN 0.301 nan 8.190 nan 0.000 0.477 61 D N 0.923 121.334 120.400 0.018 0.000 2.120 61 D HA -0.083 4.557 4.640 0.000 0.000 0.202 61 D C 2.189 178.507 176.300 0.029 0.000 0.972 61 D CA 1.629 55.657 54.000 0.048 0.000 0.837 61 D CB -0.143 40.689 40.800 0.053 0.000 0.989 61 D HN 0.613 nan 8.370 nan 0.000 0.469 62 E N -0.755 119.449 120.200 0.008 0.000 2.435 62 E HA 0.019 4.369 4.350 0.000 0.000 0.195 62 E C 0.156 176.758 176.600 0.005 0.000 1.029 62 E CA 0.207 56.609 56.400 0.003 0.000 0.865 62 E CB 0.383 30.075 29.700 -0.012 0.000 0.833 62 E HN 0.139 nan 8.360 nan 0.000 0.510 63 C N 1.162 120.471 119.300 0.014 0.000 3.370 63 C HA 0.197 4.657 4.460 0.000 0.000 0.190 63 C C 1.227 176.258 174.990 0.068 0.000 1.647 63 C CA -0.857 58.178 59.018 0.029 0.000 1.277 63 C CB -0.391 27.350 27.740 0.002 0.000 2.037 63 C HN 0.360 nan 8.230 nan 0.000 0.537 64 E N 0.807 121.045 120.200 0.063 0.000 2.219 64 E HA -0.227 4.123 4.350 0.000 0.000 0.198 64 E C 1.069 177.720 176.600 0.085 0.000 0.998 64 E CA 1.417 57.861 56.400 0.074 0.000 0.818 64 E CB 0.224 29.958 29.700 0.056 0.000 0.741 64 E HN 0.647 nan 8.360 nan 0.000 0.477 65 D N 0.343 120.791 120.400 0.080 0.000 2.097 65 D HA -0.138 4.502 4.640 0.000 0.000 0.195 65 D C 1.938 178.317 176.300 0.132 0.000 0.989 65 D CA 0.701 54.752 54.000 0.085 0.000 0.827 65 D CB -0.422 40.419 40.800 0.070 0.000 0.966 65 D HN 0.067 nan 8.370 nan 0.000 0.456 66 I N 0.421 121.098 120.570 0.180 0.000 2.439 66 I HA -0.021 4.149 4.170 0.000 0.000 0.251 66 I C 2.171 178.541 176.117 0.421 0.000 1.139 66 I CA 1.306 62.797 61.300 0.318 0.000 1.438 66 I CB -0.838 37.337 38.000 0.293 0.000 1.085 66 I HN 0.157 nan 8.210 nan 0.000 0.427 67 A N -0.246 122.771 122.820 0.329 0.000 1.972 67 A HA -0.215 4.105 4.320 0.000 0.000 0.219 67 A C 2.339 179.970 177.584 0.078 0.000 1.169 67 A CA 2.191 54.358 52.037 0.216 0.000 0.635 67 A CB -0.724 18.390 19.000 0.190 0.000 0.810 67 A HN 0.644 nan 8.150 nan 0.000 0.446 68 M N -0.850 118.807 119.600 0.094 0.000 2.123 68 M HA -0.123 4.357 4.480 0.000 0.000 0.263 68 M C 2.121 178.441 176.300 0.034 0.000 1.069 68 M CA 2.010 57.339 55.300 0.048 0.000 1.133 68 M CB -0.154 32.474 32.600 0.046 0.000 1.356 68 M HN 0.629 nan 8.290 nan 0.000 0.415 69 E N -0.501 119.741 120.200 0.070 0.000 2.049 69 E HA -0.257 4.093 4.350 0.000 0.000 0.198 69 E C 1.335 177.869 176.600 -0.110 0.000 1.007 69 E CA 1.819 58.216 56.400 -0.005 0.000 0.809 69 E CB -0.233 29.491 29.700 0.039 0.000 0.749 69 E HN 0.635 nan 8.360 nan 0.000 0.450 70 Y N 0.691 120.944 120.300 -0.078 0.000 2.578 70 Y HA 0.060 4.610 4.550 0.000 0.000 0.297 70 Y C 0.742 176.510 175.900 -0.220 0.000 1.176 70 Y CA 0.712 58.703 58.100 -0.181 0.000 1.315 70 Y CB -0.046 38.189 38.460 -0.375 0.000 1.031 70 Y HN 0.122 nan 8.280 nan 0.000 0.524 71 N N 0.816 119.483 118.700 -0.055 0.000 2.727 71 N HA -0.202 4.538 4.740 0.000 0.000 0.251 71 N C -0.909 174.542 175.510 -0.099 0.000 1.040 71 N CA 0.378 53.391 53.050 -0.062 0.000 0.712 71 N CB -1.033 37.425 38.487 -0.048 0.000 0.912 71 N HN -0.012 nan 8.380 nan 0.000 0.545 72 I N 1.240 121.712 120.570 -0.162 0.000 2.556 72 I HA 0.081 4.251 4.170 0.000 0.000 0.284 72 I C 1.753 177.823 176.117 -0.078 0.000 1.114 72 I CA 0.472 61.652 61.300 -0.201 0.000 1.418 72 I CB 1.100 38.914 38.000 -0.311 0.000 1.394 72 I HN 0.507 nan 8.210 nan 0.000 0.552 73 S N 1.922 117.590 115.700 -0.053 0.000 2.931 73 S HA 0.162 4.632 4.470 0.000 0.000 0.251 73 S C 0.929 175.542 174.600 0.022 0.000 1.078 73 S CA 0.223 58.421 58.200 -0.003 0.000 0.835 73 S CB 0.046 63.248 63.200 0.003 0.000 0.798 73 S HN 0.654 nan 8.310 nan 0.000 0.495 74 S N 1.298 117.002 115.700 0.005 0.000 2.687 74 S HA 0.762 5.232 4.470 0.000 0.000 0.283 74 S C -0.928 173.661 174.600 -0.018 0.000 1.170 74 S CA -0.638 57.577 58.200 0.024 0.000 1.008 74 S CB 0.571 63.794 63.200 0.038 0.000 1.026 74 S HN 0.332 nan 8.310 nan 0.000 0.541 75 M N 4.048 123.638 119.600 -0.016 0.000 2.267 75 M HA 0.418 4.898 4.480 0.000 0.000 0.289 75 M C -2.698 173.561 176.300 -0.068 0.000 1.043 75 M CA -2.330 52.909 55.300 -0.103 0.000 0.928 75 M CB 1.443 33.913 32.600 -0.217 0.000 1.613 75 M HN 0.463 nan 8.290 nan 0.000 0.450 76 P HA 0.366 nan 4.420 nan 0.000 0.276 76 P C -0.707 176.398 177.300 -0.327 0.000 1.244 76 P CA -0.128 62.821 63.100 -0.253 0.000 0.801 76 P CB 0.989 32.484 31.700 -0.341 0.000 1.006 77 T N 2.020 116.318 114.554 -0.426 0.000 2.824 77 T HA 0.508 4.858 4.350 0.000 0.000 0.282 77 T C -0.707 173.609 174.700 -0.641 0.000 0.993 77 T CA -0.062 61.802 62.100 -0.394 0.000 0.967 77 T CB 0.086 68.823 68.868 -0.218 0.000 0.960 77 T HN 0.093 nan 8.240 nan 0.000 0.441 78 F N 2.510 122.245 119.950 -0.358 0.000 2.385 78 F HA 0.524 5.051 4.527 0.000 0.000 0.360 78 F C 0.183 175.799 175.800 -0.306 0.000 1.122 78 F CA -0.939 56.790 58.000 -0.452 0.000 1.090 78 F CB 1.052 39.595 39.000 -0.763 0.000 1.150 78 F HN 0.151 nan 8.300 nan 0.000 0.472 79 V N 4.609 124.459 119.914 -0.108 0.000 2.435 79 V HA 0.360 4.480 4.120 0.000 0.000 0.290 79 V C -0.521 175.500 176.094 -0.121 0.000 1.030 79 V CA -0.838 61.485 62.300 0.038 0.000 0.881 79 V CB 1.216 33.107 31.823 0.113 0.000 0.983 79 V HN 0.410 nan 8.190 nan 0.000 0.445 80 F N 5.344 125.368 119.950 0.125 0.000 2.411 80 F HA 0.658 5.185 4.527 0.000 0.000 0.352 80 F C 0.015 175.880 175.800 0.109 0.000 1.123 80 F CA -0.540 57.526 58.000 0.109 0.000 1.044 80 F CB 1.215 40.279 39.000 0.106 0.000 1.135 80 F HN 0.161 nan 8.300 nan 0.000 0.461 81 L N 3.794 125.141 121.223 0.208 0.000 2.362 81 L HA 0.621 4.961 4.340 0.000 0.000 0.271 81 L C -0.552 176.396 176.870 0.131 0.000 1.002 81 L CA -0.867 54.071 54.840 0.164 0.000 0.818 81 L CB 2.405 44.550 42.059 0.144 0.000 1.298 81 L HN 0.514 nan 8.230 nan 0.000 0.420 82 K N 2.842 123.307 120.400 0.108 0.000 2.581 82 K HA 0.264 4.584 4.320 0.000 0.000 0.249 82 K C -0.831 175.806 176.600 0.061 0.000 0.966 82 K CA -0.613 55.721 56.287 0.079 0.000 0.811 82 K CB 1.220 33.765 32.500 0.074 0.000 1.223 82 K HN 0.648 nan 8.250 nan 0.000 0.438 83 N N 2.045 120.775 118.700 0.050 0.000 2.725 83 N HA -0.196 4.544 4.740 0.000 0.000 0.251 83 N C 0.135 175.671 175.510 0.043 0.000 1.031 83 N CA 1.512 54.586 53.050 0.040 0.000 0.720 83 N CB -0.998 37.508 38.487 0.032 0.000 0.930 83 N HN 1.110 nan 8.380 nan 0.000 0.543 84 G N -1.632 107.200 108.800 0.053 0.000 2.314 84 G HA2 -0.208 3.752 3.960 0.000 0.000 0.292 84 G HA3 -0.208 3.752 3.960 0.000 0.000 0.292 84 G C -0.211 174.720 174.900 0.053 0.000 1.059 84 G CA 0.350 45.482 45.100 0.054 0.000 0.982 84 G HN 0.591 nan 8.290 nan 0.000 0.505 85 V N -0.696 119.258 119.914 0.067 0.000 2.777 85 V HA 0.437 4.557 4.120 0.000 0.000 0.306 85 V C 0.277 176.427 176.094 0.094 0.000 1.112 85 V CA -1.305 61.034 62.300 0.064 0.000 0.917 85 V CB 2.108 33.962 31.823 0.052 0.000 1.018 85 V HN 0.433 nan 8.190 nan 0.000 0.426 86 K N 2.452 122.909 120.400 0.095 0.000 2.338 86 K HA 0.363 4.683 4.320 0.000 0.000 0.290 86 K C 0.511 177.184 176.600 0.122 0.000 1.069 86 K CA -0.118 56.248 56.287 0.132 0.000 0.941 86 K CB 1.151 33.723 32.500 0.119 0.000 1.023 86 K HN 0.530 nan 8.250 nan 0.000 0.477 87 V N 3.329 123.336 119.914 0.155 0.000 2.379 87 V HA 0.018 4.138 4.120 0.000 0.000 0.243 87 V C 0.721 176.877 176.094 0.104 0.000 1.035 87 V CA 1.092 63.462 62.300 0.117 0.000 1.035 87 V CB -0.288 31.610 31.823 0.125 0.000 0.673 87 V HN 0.890 nan 8.190 nan 0.000 0.457 88 E N -1.220 119.086 120.200 0.176 0.000 2.422 88 E HA 0.397 4.747 4.350 0.000 0.000 0.280 88 E C -1.554 175.247 176.600 0.335 0.000 1.091 88 E CA -0.540 55.955 56.400 0.159 0.000 0.849 88 E CB 2.204 31.901 29.700 -0.006 0.000 1.353 88 E HN 0.264 nan 8.360 nan 0.000 0.449 89 E N 1.752 122.138 120.200 0.310 0.000 2.304 89 E HA 0.440 4.790 4.350 0.000 0.000 0.277 89 E C -1.826 174.998 176.600 0.372 0.000 0.898 89 E CA -0.544 56.056 56.400 0.334 0.000 0.764 89 E CB 1.168 30.984 29.700 0.194 0.000 1.216 89 E HN 0.396 nan 8.360 nan 0.000 0.419 90 F N 1.504 121.644 119.950 0.318 0.000 2.613 90 F HA 0.878 5.405 4.527 0.000 0.000 0.310 90 F C -1.311 174.642 175.800 0.256 0.000 1.085 90 F CA -0.955 57.191 58.000 0.243 0.000 0.945 90 F CB 1.239 40.368 39.000 0.215 0.000 1.298 90 F HN 0.408 nan 8.300 nan 0.000 0.455 91 A N 1.902 124.942 122.820 0.365 0.000 2.312 91 A HA 0.936 5.256 4.320 0.000 0.000 0.328 91 A C 0.220 178.036 177.584 0.386 0.000 1.158 91 A CA -0.323 51.852 52.037 0.230 0.000 0.821 91 A CB 0.408 19.490 19.000 0.137 0.000 1.170 91 A HN 2.449 nan 8.150 nan 0.000 0.490 92 G N -0.886 108.096 108.800 0.302 0.000 2.525 92 G HA2 0.478 4.439 3.960 0.000 0.000 0.685 92 G HA3 0.478 4.439 3.960 0.000 0.000 0.685 92 G C -0.064 175.100 174.900 0.440 0.000 1.285 92 G CA -0.239 45.052 45.100 0.318 0.000 0.849 92 G HN 2.059 nan 8.290 nan 0.000 0.653 93 A N 0.901 123.906 122.820 0.310 0.000 3.074 93 A HA 0.480 4.800 4.320 0.000 0.000 0.251 93 A C 0.713 178.447 177.584 0.250 0.000 1.695 93 A CA 0.067 52.288 52.037 0.307 0.000 1.343 93 A CB -0.427 18.691 19.000 0.198 0.000 1.078 93 A HN 0.816 nan 8.150 nan 0.000 0.644 94 N N 1.181 120.071 118.700 0.316 0.000 2.558 94 N HA 0.412 5.152 4.740 0.000 0.000 0.233 94 N C 0.978 176.553 175.510 0.108 0.000 1.038 94 N CA 0.446 53.598 53.050 0.170 0.000 0.934 94 N CB 1.074 39.634 38.487 0.121 0.000 1.175 94 N HN 0.338 nan 8.380 nan 0.000 0.512 95 A N 4.152 127.012 122.820 0.068 0.000 1.873 95 A HA -0.123 4.197 4.320 0.000 0.000 0.215 95 A C 2.095 179.681 177.584 0.003 0.000 1.186 95 A CA 1.172 53.232 52.037 0.037 0.000 0.616 95 A CB -0.301 18.721 19.000 0.037 0.000 0.823 95 A HN 0.675 nan 8.150 nan 0.000 0.442 96 K N -0.334 120.057 120.400 -0.016 0.000 2.009 96 K HA -0.216 4.104 4.320 0.000 0.000 0.210 96 K C 2.363 178.907 176.600 -0.094 0.000 1.049 96 K CA 1.778 58.041 56.287 -0.040 0.000 0.929 96 K CB -0.236 32.239 32.500 -0.041 0.000 0.714 96 K HN 0.435 nan 8.250 nan 0.000 0.440 97 R N 0.586 120.978 120.500 -0.180 0.000 2.120 97 R HA -0.159 4.181 4.340 0.000 0.000 0.234 97 R C 2.355 178.450 176.300 -0.342 0.000 1.123 97 R CA 1.260 57.136 56.100 -0.373 0.000 0.975 97 R CB -0.272 29.615 30.300 -0.687 0.000 0.866 97 R HN 0.234 nan 8.270 nan 0.000 0.446 98 L N 1.379 122.542 121.223 -0.100 0.000 1.994 98 L HA -0.146 4.194 4.340 0.000 0.000 0.208 98 L C 2.265 179.200 176.870 0.109 0.000 1.071 98 L CA 2.216 57.166 54.840 0.183 0.000 0.745 98 L CB -0.664 41.416 42.059 0.036 0.000 0.892 98 L HN 0.289 nan 8.230 nan 0.000 0.431 99 E N -0.789 119.441 120.200 0.050 0.000 2.058 99 E HA -0.267 4.083 4.350 0.000 0.000 0.194 99 E C 1.774 178.376 176.600 0.004 0.000 0.997 99 E CA 1.674 58.120 56.400 0.077 0.000 0.801 99 E CB -0.087 29.668 29.700 0.091 0.000 0.746 99 E HN 0.546 nan 8.360 nan 0.000 0.450 100 D N 0.057 120.429 120.400 -0.047 0.000 2.103 100 D HA -0.176 4.464 4.640 0.000 0.000 0.190 100 D C 2.095 178.316 176.300 -0.132 0.000 0.997 100 D CA 1.446 55.392 54.000 -0.090 0.000 0.833 100 D CB -0.549 40.182 40.800 -0.116 0.000 0.961 100 D HN 0.106 nan 8.370 nan 0.000 0.447 101 V N 0.982 120.788 119.914 -0.181 0.000 2.252 101 V HA -0.289 3.831 4.120 0.000 0.000 0.249 101 V C 2.799 178.750 176.094 -0.239 0.000 1.056 101 V CA 1.310 63.430 62.300 -0.301 0.000 1.022 101 V CB -0.647 30.852 31.823 -0.539 0.000 0.641 101 V HN 0.141 nan 8.190 nan 0.000 0.445 102 I N -0.667 119.858 120.570 -0.075 0.000 2.151 102 I HA -0.309 3.861 4.170 0.000 0.000 0.243 102 I C 2.477 178.471 176.117 -0.205 0.000 1.080 102 I CA 1.847 63.126 61.300 -0.034 0.000 1.339 102 I CB -1.179 36.813 38.000 -0.014 0.000 1.039 102 I HN 0.475 nan 8.210 nan 0.000 0.409 103 K N 0.298 120.561 120.400 -0.228 0.000 2.097 103 K HA -0.071 4.249 4.320 0.000 0.000 0.206 103 K C 2.129 178.639 176.600 -0.150 0.000 1.049 103 K CA 1.469 57.618 56.287 -0.230 0.000 0.933 103 K CB -0.368 32.048 32.500 -0.140 0.000 0.717 103 K HN 0.515 nan 8.250 nan 0.000 0.442 104 A N 0.877 123.620 122.820 -0.129 0.000 2.235 104 A HA -0.024 4.296 4.320 0.000 0.000 0.208 104 A C 0.642 178.172 177.584 -0.091 0.000 1.172 104 A CA 0.806 52.781 52.037 -0.103 0.000 0.786 104 A CB -0.235 18.700 19.000 -0.108 0.000 0.804 104 A HN 0.359 nan 8.150 nan 0.000 0.479 105 N N -0.939 117.706 118.700 -0.092 0.000 2.240 105 N HA 0.203 4.943 4.740 0.000 0.000 0.240 105 N C -0.118 175.373 175.510 -0.032 0.000 1.277 105 N CA 0.132 53.152 53.050 -0.049 0.000 0.873 105 N CB 1.180 39.648 38.487 -0.033 0.000 1.222 105 N HN 0.384 nan 8.380 nan 0.000 0.507 106 I N 0.000 120.528 120.570 -0.069 0.000 2.984 106 I HA 0.000 4.170 4.170 0.000 0.000 0.288 106 I CA 0.000 61.261 61.300 -0.066 0.000 1.566 106 I CB 0.000 37.916 38.000 -0.141 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494