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 1nps_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANITVFYNED FQGKQVDLPP GNYTRAQLAA LGIENNTISS VKVPPGVKAI DATA SEQUENCE LYQNDGFAGD QIEVVANAEE LGPLNNNVSS IRVISVPV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.016 0.000 1.274 1 A CA 0.000 52.043 52.037 0.011 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 N N 0.416 119.120 118.700 0.008 0.000 2.404 2 N HA 0.634 5.343 4.740 -0.052 0.000 0.297 2 N C -0.542 174.966 175.510 -0.004 0.000 1.163 2 N CA 0.073 53.127 53.050 0.006 0.000 0.864 2 N CB 1.877 40.358 38.487 -0.009 0.000 1.247 2 N HN 0.817 nan 8.380 nan 0.000 0.510 3 I N -2.324 118.243 120.570 -0.005 0.000 2.676 3 I HA 0.590 4.729 4.170 -0.052 0.000 0.309 3 I C -0.414 175.675 176.117 -0.047 0.000 0.990 3 I CA -0.441 60.854 61.300 -0.007 0.000 1.168 3 I CB 1.626 39.635 38.000 0.015 0.000 1.343 3 I HN 0.171 nan 8.210 nan 0.000 0.482 4 T N 4.658 119.183 114.554 -0.049 0.000 2.809 4 T HA 0.510 4.828 4.350 -0.052 0.000 0.284 4 T C -0.281 174.309 174.700 -0.183 0.000 0.992 4 T CA -0.616 61.382 62.100 -0.170 0.000 0.957 4 T CB 1.416 70.162 68.868 -0.203 0.000 0.942 4 T HN 0.650 nan 8.240 nan 0.000 0.439 5 V N 1.069 120.833 119.914 -0.250 0.000 2.481 5 V HA 0.835 4.923 4.120 -0.052 0.000 0.286 5 V C -0.991 174.946 176.094 -0.262 0.000 1.042 5 V CA -0.859 61.380 62.300 -0.101 0.000 0.928 5 V CB 0.486 32.297 31.823 -0.021 0.000 0.986 5 V HN 0.679 nan 8.190 nan 0.000 0.462 6 F N 2.719 122.771 119.950 0.170 0.000 2.522 6 F HA 0.590 5.099 4.527 -0.030 0.000 0.324 6 F C 0.662 176.624 175.800 0.270 0.000 1.077 6 F CA -0.660 57.466 58.000 0.211 0.000 0.944 6 F CB 1.699 40.823 39.000 0.207 0.000 1.175 6 F HN 0.428 nan 8.300 nan 0.000 0.468 7 Y N 0.638 121.056 120.300 0.196 0.000 2.373 7 Y HA -0.015 4.498 4.550 -0.061 0.000 0.293 7 Y C 0.480 176.442 175.900 0.102 0.000 1.129 7 Y CA 0.521 58.688 58.100 0.111 0.000 1.226 7 Y CB -0.518 37.985 38.460 0.072 0.000 1.000 7 Y HN 0.483 nan 8.280 nan 0.000 0.549 8 N N -0.816 118.045 118.700 0.269 0.000 2.381 8 N HA 0.220 4.928 4.740 -0.052 0.000 0.294 8 N C -0.838 174.710 175.510 0.062 0.000 1.216 8 N CA -0.865 52.261 53.050 0.126 0.000 0.803 8 N CB 1.622 40.166 38.487 0.096 0.000 1.372 8 N HN -0.026 nan 8.380 nan 0.000 0.500 9 E N 0.402 120.588 120.200 -0.023 0.000 2.428 9 E HA -0.030 4.289 4.350 -0.052 0.000 0.257 9 E C -0.683 175.766 176.600 -0.252 0.000 1.197 9 E CA 0.181 56.507 56.400 -0.123 0.000 0.974 9 E CB 0.247 29.878 29.700 -0.115 0.000 0.976 9 E HN 0.512 nan 8.360 nan 0.000 0.463 10 D N 0.636 120.745 120.400 -0.485 0.000 2.772 10 D HA -0.223 4.386 4.640 -0.052 0.000 0.233 10 D C -0.590 175.266 176.300 -0.738 0.000 1.143 10 D CA 0.872 54.444 54.000 -0.713 0.000 0.700 10 D CB -1.386 39.198 40.800 -0.361 0.000 1.076 10 D HN 0.455 nan 8.370 nan 0.000 0.430 11 F N -2.058 117.628 119.950 -0.441 0.000 3.039 11 F HA -0.297 4.218 4.527 -0.020 0.000 0.287 11 F C 0.994 176.338 175.800 -0.760 0.000 0.956 11 F CA 0.578 57.906 58.000 -1.119 0.000 0.971 11 F CB -2.065 36.292 39.000 -1.072 0.000 0.943 11 F HN 0.130 nan 8.300 nan 0.000 0.766 12 Q N -0.036 119.656 119.800 -0.179 0.000 2.378 12 Q HA 0.769 5.077 4.340 -0.052 0.000 0.276 12 Q C 0.932 177.064 176.000 0.220 0.000 1.083 12 Q CA -0.186 55.635 55.803 0.029 0.000 0.856 12 Q CB 2.258 30.996 28.738 0.000 0.000 1.383 12 Q HN 0.625 nan 8.270 nan 0.000 0.458 13 G N 1.373 110.283 108.800 0.184 0.000 2.750 13 G HA2 -0.294 3.635 3.960 -0.052 0.000 0.228 13 G HA3 -0.294 3.635 3.960 -0.052 0.000 0.228 13 G C -0.439 174.562 174.900 0.169 0.000 1.367 13 G CA -0.019 45.185 45.100 0.173 0.000 0.871 13 G HN 0.620 nan 8.290 nan 0.000 0.560 14 K N 0.699 121.094 120.400 -0.009 0.000 2.530 14 K HA 0.213 4.502 4.320 -0.052 0.000 0.280 14 K C 0.815 177.318 176.600 -0.162 0.000 1.004 14 K CA 1.371 57.520 56.287 -0.230 0.000 1.071 14 K CB -0.087 31.968 32.500 -0.742 0.000 0.876 14 K HN 0.804 nan 8.250 nan 0.000 0.487 15 Q N 1.393 121.064 119.800 -0.215 0.000 2.397 15 Q HA 0.635 4.943 4.340 -0.052 0.000 0.275 15 Q C -1.467 174.352 176.000 -0.302 0.000 1.090 15 Q CA -1.228 54.342 55.803 -0.388 0.000 0.809 15 Q CB 2.241 30.624 28.738 -0.592 0.000 1.362 15 Q HN 0.262 nan 8.270 nan 0.000 0.431 16 V N 1.329 121.055 119.914 -0.313 0.000 2.777 16 V HA 0.280 4.368 4.120 -0.052 0.000 0.306 16 V C -1.296 174.673 176.094 -0.209 0.000 1.112 16 V CA -0.876 61.300 62.300 -0.207 0.000 0.917 16 V CB 2.214 33.952 31.823 -0.142 0.000 1.018 16 V HN 0.831 nan 8.190 nan 0.000 0.426 17 D N 3.724 124.029 120.400 -0.159 0.000 2.255 17 D HA 0.598 5.207 4.640 -0.052 0.000 0.249 17 D C -0.548 175.675 176.300 -0.128 0.000 1.078 17 D CA 0.069 53.991 54.000 -0.130 0.000 0.896 17 D CB 1.941 42.688 40.800 -0.087 0.000 1.194 17 D HN 0.311 nan 8.370 nan 0.000 0.429 18 L N 3.991 125.142 121.223 -0.119 0.000 2.372 18 L HA 0.331 4.639 4.340 -0.052 0.000 0.273 18 L C -2.236 174.639 176.870 0.009 0.000 0.989 18 L CA -1.704 53.048 54.840 -0.146 0.000 0.841 18 L CB 2.372 44.252 42.059 -0.298 0.000 1.225 18 L HN 0.102 nan 8.230 nan 0.000 0.414 19 P HA 0.300 nan 4.420 nan 0.000 0.279 19 P C -2.701 174.717 177.300 0.198 0.000 1.282 19 P CA -1.847 61.321 63.100 0.113 0.000 0.788 19 P CB -0.229 31.529 31.700 0.096 0.000 1.139 20 P HA 0.294 nan 4.420 nan 0.000 0.266 20 P C 0.222 177.564 177.300 0.069 0.000 1.195 20 P CA 1.071 64.232 63.100 0.102 0.000 0.768 20 P CB -0.138 31.588 31.700 0.044 0.000 0.838 21 G N 1.782 110.577 108.800 -0.008 0.000 2.341 21 G HA2 0.102 4.031 3.960 -0.052 0.000 0.293 21 G HA3 0.102 4.031 3.960 -0.052 0.000 0.293 21 G C -1.935 172.712 174.900 -0.422 0.000 1.298 21 G CA -0.771 44.172 45.100 -0.262 0.000 0.868 21 G HN 0.411 nan 8.290 nan 0.000 0.540 22 N N -0.109 118.250 118.700 -0.568 0.000 2.372 22 N HA 0.575 5.284 4.740 -0.052 0.000 0.291 22 N C -1.678 173.589 175.510 -0.405 0.000 1.024 22 N CA -0.170 52.647 53.050 -0.387 0.000 0.873 22 N CB 1.754 39.991 38.487 -0.417 0.000 1.206 22 N HN 0.433 nan 8.380 nan 0.000 0.486 23 Y N 0.009 120.533 120.300 0.372 0.000 2.332 23 Y HA 0.223 4.750 4.550 -0.038 0.000 0.326 23 Y C 1.158 177.180 175.900 0.202 0.000 0.978 23 Y CA -0.928 57.331 58.100 0.263 0.000 1.205 23 Y CB 1.219 39.776 38.460 0.163 0.000 1.131 23 Y HN 0.398 nan 8.280 nan 0.000 0.462 24 T N -1.513 113.154 114.554 0.188 0.000 2.770 24 T HA 0.242 4.561 4.350 -0.052 0.000 0.281 24 T C 1.408 176.106 174.700 -0.005 0.000 0.981 24 T CA -0.656 61.393 62.100 -0.084 0.000 0.955 24 T CB 1.226 70.036 68.868 -0.098 0.000 1.060 24 T HN 0.777 nan 8.240 nan 0.000 0.531 25 R N 0.077 120.536 120.500 -0.068 0.000 2.083 25 R HA -0.107 4.201 4.340 -0.052 0.000 0.237 25 R C 2.523 178.826 176.300 0.006 0.000 1.137 25 R CA 1.652 57.737 56.100 -0.026 0.000 0.951 25 R CB -1.083 29.187 30.300 -0.049 0.000 0.851 25 R HN 0.811 nan 8.270 nan 0.000 0.434 26 A N 0.482 123.304 122.820 0.003 0.000 1.930 26 A HA -0.179 4.109 4.320 -0.052 0.000 0.217 26 A C 2.028 179.641 177.584 0.048 0.000 1.175 26 A CA 1.355 53.403 52.037 0.019 0.000 0.627 26 A CB -0.365 18.642 19.000 0.011 0.000 0.815 26 A HN 0.511 nan 8.150 nan 0.000 0.443 27 Q N -0.534 119.312 119.800 0.078 0.000 2.167 27 Q HA 0.002 4.311 4.340 -0.052 0.000 0.202 27 Q C 2.005 178.087 176.000 0.137 0.000 0.970 27 Q CA 1.071 56.954 55.803 0.133 0.000 0.855 27 Q CB -0.243 28.617 28.738 0.203 0.000 0.911 27 Q HN 0.669 nan 8.270 nan 0.000 0.438 28 L N -0.024 121.266 121.223 0.112 0.000 2.056 28 L HA -0.155 4.154 4.340 -0.052 0.000 0.207 28 L C 2.490 179.382 176.870 0.037 0.000 1.078 28 L CA 0.927 55.799 54.840 0.054 0.000 0.749 28 L CB -0.569 41.516 42.059 0.044 0.000 0.901 28 L HN 0.216 nan 8.230 nan 0.000 0.433 29 A N 0.077 122.921 122.820 0.041 0.000 1.933 29 A HA -0.179 4.110 4.320 -0.052 0.000 0.218 29 A C 2.456 180.060 177.584 0.034 0.000 1.175 29 A CA 1.707 53.766 52.037 0.036 0.000 0.628 29 A CB -0.640 18.377 19.000 0.029 0.000 0.814 29 A HN 0.413 nan 8.150 nan 0.000 0.444 30 A N -0.686 122.157 122.820 0.039 0.000 2.067 30 A HA 0.153 4.441 4.320 -0.052 0.000 0.219 30 A C 1.741 179.342 177.584 0.027 0.000 1.158 30 A CA 1.097 53.155 52.037 0.035 0.000 0.661 30 A CB -0.402 18.625 19.000 0.045 0.000 0.801 30 A HN 0.470 nan 8.150 nan 0.000 0.452 31 L N -1.356 119.881 121.223 0.022 0.000 2.653 31 L HA 0.283 4.591 4.340 -0.052 0.000 0.231 31 L C 1.422 178.284 176.870 -0.014 0.000 1.153 31 L CA 0.406 55.244 54.840 -0.003 0.000 0.933 31 L CB -0.135 41.906 42.059 -0.031 0.000 1.175 31 L HN 0.504 nan 8.230 nan 0.000 0.473 32 G N 1.220 110.023 108.800 0.005 0.000 2.136 32 G HA2 -0.272 3.656 3.960 -0.052 0.000 0.242 32 G HA3 -0.272 3.656 3.960 -0.052 0.000 0.242 32 G C 0.095 175.028 174.900 0.055 0.000 0.989 32 G CA -0.220 44.885 45.100 0.009 0.000 0.682 32 G HN 0.329 nan 8.290 nan 0.000 0.522 33 I N 1.536 122.151 120.570 0.075 0.000 2.371 33 I HA 0.263 4.402 4.170 -0.052 0.000 0.282 33 I C 0.511 176.697 176.117 0.114 0.000 1.031 33 I CA -0.670 60.717 61.300 0.146 0.000 1.180 33 I CB 0.832 38.869 38.000 0.061 0.000 1.336 33 I HN 0.147 nan 8.210 nan 0.000 0.467 34 E N 3.930 124.233 120.200 0.171 0.000 2.404 34 E HA -0.002 4.317 4.350 -0.052 0.000 0.261 34 E C -0.009 176.573 176.600 -0.029 0.000 1.074 34 E CA -0.264 56.174 56.400 0.063 0.000 0.917 34 E CB 0.565 30.317 29.700 0.087 0.000 0.965 34 E HN 0.401 nan 8.360 nan 0.000 0.433 35 N N 2.393 121.078 118.700 -0.024 0.000 2.407 35 N HA -0.094 4.615 4.740 -0.052 0.000 0.250 35 N C -0.752 174.715 175.510 -0.073 0.000 1.236 35 N CA 0.146 53.173 53.050 -0.039 0.000 0.879 35 N CB 0.239 38.711 38.487 -0.024 0.000 1.088 35 N HN 0.380 nan 8.380 nan 0.000 0.450 36 N N 0.702 119.360 118.700 -0.069 0.000 2.686 36 N HA -0.189 4.520 4.740 -0.052 0.000 0.261 36 N C -0.050 175.374 175.510 -0.144 0.000 1.001 36 N CA 1.334 54.336 53.050 -0.080 0.000 0.764 36 N CB -1.586 36.868 38.487 -0.055 0.000 0.898 36 N HN 0.799 nan 8.380 nan 0.000 0.544 37 T N -4.304 110.110 114.554 -0.233 0.000 2.966 37 T HA 0.288 4.607 4.350 -0.052 0.000 0.254 37 T C 0.834 175.299 174.700 -0.391 0.000 0.961 37 T CA -0.280 61.561 62.100 -0.432 0.000 0.915 37 T CB 0.466 68.785 68.868 -0.915 0.000 1.186 37 T HN 0.246 nan 8.240 nan 0.000 0.505 38 I N 3.020 123.457 120.570 -0.221 0.000 2.683 38 I HA 0.114 4.252 4.170 -0.052 0.000 0.286 38 I C 0.698 176.806 176.117 -0.015 0.000 1.175 38 I CA 0.150 61.410 61.300 -0.067 0.000 1.429 38 I CB 1.018 39.015 38.000 -0.005 0.000 1.371 38 I HN 0.240 nan 8.210 nan 0.000 0.569 39 S N 2.619 118.352 115.700 0.055 0.000 2.649 39 S HA 0.135 4.574 4.470 -0.052 0.000 0.246 39 S C 0.019 174.661 174.600 0.070 0.000 1.057 39 S CA -0.236 57.990 58.200 0.044 0.000 1.051 39 S CB 0.508 63.725 63.200 0.029 0.000 1.018 39 S HN 0.818 nan 8.310 nan 0.000 0.569 40 S N 0.376 116.180 115.700 0.173 0.000 2.547 40 S HA 0.779 5.217 4.470 -0.052 0.000 0.270 40 S C -1.396 173.474 174.600 0.451 0.000 1.150 40 S CA -0.704 57.629 58.200 0.221 0.000 0.850 40 S CB 1.772 64.990 63.200 0.029 0.000 1.118 40 S HN -0.003 nan 8.310 nan 0.000 0.461 41 V N 1.385 121.582 119.914 0.471 0.000 2.888 41 V HA 0.573 4.662 4.120 -0.052 0.000 0.309 41 V C -0.840 175.463 176.094 0.349 0.000 1.114 41 V CA -0.833 61.712 62.300 0.409 0.000 0.940 41 V CB 2.209 34.157 31.823 0.208 0.000 1.021 41 V HN 0.949 nan 8.190 nan 0.000 0.426 42 K N 2.212 122.727 120.400 0.191 0.000 2.206 42 K HA 0.790 5.078 4.320 -0.052 0.000 0.264 42 K C -1.399 175.206 176.600 0.008 0.000 0.967 42 K CA -0.633 55.630 56.287 -0.039 0.000 0.844 42 K CB 2.206 34.617 32.500 -0.149 0.000 1.099 42 K HN 0.452 nan 8.250 nan 0.000 0.441 43 V N 5.301 125.213 119.914 -0.002 0.000 2.419 43 V HA 0.258 4.347 4.120 -0.052 0.000 0.287 43 V C -2.030 174.061 176.094 -0.005 0.000 1.017 43 V CA -1.637 60.669 62.300 0.010 0.000 0.844 43 V CB 1.161 33.002 31.823 0.030 0.000 1.011 43 V HN 0.752 nan 8.190 nan 0.000 0.429 44 P HA 0.441 nan 4.420 nan 0.000 0.279 44 P C -2.807 174.493 177.300 -0.001 0.000 1.276 44 P CA -1.968 61.126 63.100 -0.011 0.000 0.801 44 P CB 0.351 32.043 31.700 -0.014 0.000 1.127 45 P HA 0.095 nan 4.420 nan 0.000 0.267 45 P C 0.991 178.294 177.300 0.004 0.000 1.200 45 P CA 1.397 64.498 63.100 0.002 0.000 0.772 45 P CB -0.229 31.471 31.700 0.001 0.000 0.855 46 G N 0.307 109.111 108.800 0.006 0.000 2.217 46 G HA2 -0.152 3.776 3.960 -0.052 0.000 0.246 46 G HA3 -0.152 3.776 3.960 -0.052 0.000 0.246 46 G C -0.004 174.902 174.900 0.010 0.000 0.990 46 G CA 0.186 45.290 45.100 0.007 0.000 0.627 46 G HN 0.740 nan 8.290 nan 0.000 0.522 47 V N -2.478 117.444 119.914 0.013 0.000 3.114 47 V HA 0.982 5.070 4.120 -0.052 0.000 0.308 47 V C -0.509 175.598 176.094 0.021 0.000 1.168 47 V CA -0.417 61.894 62.300 0.019 0.000 1.015 47 V CB 1.902 33.739 31.823 0.024 0.000 1.050 47 V HN 1.150 nan 8.190 nan 0.000 0.433 48 K N 1.724 122.139 120.400 0.026 0.000 2.533 48 K HA 0.987 5.275 4.320 -0.052 0.000 0.272 48 K C -1.081 175.541 176.600 0.037 0.000 0.985 48 K CA -0.476 55.827 56.287 0.026 0.000 0.876 48 K CB 2.403 34.914 32.500 0.018 0.000 1.452 48 K HN 1.659 nan 8.250 nan 0.000 0.439 49 A N 1.682 124.521 122.820 0.033 0.000 2.475 49 A HA 0.737 5.025 4.320 -0.052 0.000 0.301 49 A C -1.205 176.378 177.584 -0.001 0.000 1.059 49 A CA -1.022 51.041 52.037 0.042 0.000 0.710 49 A CB 0.976 20.010 19.000 0.055 0.000 1.288 49 A HN 0.663 nan 8.150 nan 0.000 0.408 50 I N 2.354 122.913 120.570 -0.017 0.000 2.382 50 I HA 0.306 4.445 4.170 -0.052 0.000 0.286 50 I C -0.890 175.057 176.117 -0.284 0.000 1.002 50 I CA -0.242 60.943 61.300 -0.191 0.000 1.135 50 I CB 1.409 39.265 38.000 -0.239 0.000 1.288 50 I HN 0.460 nan 8.210 nan 0.000 0.448 51 L N 6.703 127.761 121.223 -0.274 0.000 2.289 51 L HA 0.482 4.791 4.340 -0.052 0.000 0.285 51 L C -1.049 175.653 176.870 -0.281 0.000 1.049 51 L CA -0.688 54.060 54.840 -0.153 0.000 0.804 51 L CB 0.573 42.605 42.059 -0.045 0.000 1.195 51 L HN 0.425 nan 8.230 nan 0.000 0.428 52 Y N 0.748 121.090 120.300 0.070 0.000 2.429 52 Y HA 0.189 4.707 4.550 -0.054 0.000 0.342 52 Y C 0.890 176.797 175.900 0.012 0.000 1.004 52 Y CA -0.542 57.586 58.100 0.047 0.000 1.075 52 Y CB 1.910 40.403 38.460 0.056 0.000 1.214 52 Y HN 0.546 nan 8.280 nan 0.000 0.455 53 Q N 0.986 120.879 119.800 0.156 0.000 2.245 53 Q HA -0.010 4.299 4.340 -0.052 0.000 0.201 53 Q C -0.396 175.637 176.000 0.055 0.000 0.955 53 Q CA 0.896 56.744 55.803 0.076 0.000 0.870 53 Q CB 0.324 29.093 28.738 0.052 0.000 0.945 53 Q HN 0.605 nan 8.270 nan 0.000 0.461 54 N N 0.858 119.597 118.700 0.064 0.000 2.384 54 N HA 0.119 4.827 4.740 -0.052 0.000 0.301 54 N C -1.205 174.258 175.510 -0.078 0.000 1.133 54 N CA -0.512 52.534 53.050 -0.006 0.000 0.853 54 N CB 1.373 39.851 38.487 -0.015 0.000 1.241 54 N HN 0.086 nan 8.380 nan 0.000 0.502 55 D N -0.549 119.776 120.400 -0.124 0.000 2.361 55 D HA 0.315 4.924 4.640 -0.052 0.000 0.239 55 D C 1.028 177.118 176.300 -0.351 0.000 1.200 55 D CA 1.056 54.918 54.000 -0.230 0.000 0.915 55 D CB 0.385 41.087 40.800 -0.162 0.000 1.170 55 D HN 0.709 nan 8.370 nan 0.000 0.444 56 G N 1.413 109.845 108.800 -0.613 0.000 2.147 56 G HA2 -0.283 3.645 3.960 -0.052 0.000 0.244 56 G HA3 -0.283 3.645 3.960 -0.052 0.000 0.244 56 G C 0.586 175.109 174.900 -0.628 0.000 1.005 56 G CA 0.072 44.809 45.100 -0.605 0.000 0.713 56 G HN 0.614 nan 8.290 nan 0.000 0.515 57 F N -2.997 116.671 119.950 -0.469 0.000 3.039 57 F HA -0.038 4.454 4.527 -0.058 0.000 0.287 57 F C 1.007 176.288 175.800 -0.864 0.000 0.956 57 F CA 1.031 58.316 58.000 -1.192 0.000 0.971 57 F CB -1.908 36.583 39.000 -0.848 0.000 0.943 57 F HN 1.458 nan 8.300 nan 0.000 0.766 58 A N -0.663 121.959 122.820 -0.331 0.000 2.532 58 A HA 0.990 5.279 4.320 -0.052 0.000 0.290 58 A C 0.592 178.248 177.584 0.119 0.000 1.143 58 A CA -0.038 51.981 52.037 -0.030 0.000 0.728 58 A CB 1.454 20.429 19.000 -0.041 0.000 1.317 58 A HN 2.027 nan 8.150 nan 0.000 0.414 59 G N -0.146 108.729 108.800 0.124 0.000 2.548 59 G HA2 0.190 4.118 3.960 -0.052 0.000 0.208 59 G HA3 0.190 4.118 3.960 -0.052 0.000 0.208 59 G C -0.584 174.395 174.900 0.130 0.000 1.308 59 G CA 0.119 45.285 45.100 0.110 0.000 0.924 59 G HN 1.228 nan 8.290 nan 0.000 0.540 60 D N 1.097 121.549 120.400 0.086 0.000 2.382 60 D HA 0.516 5.125 4.640 -0.052 0.000 0.240 60 D C 0.742 177.079 176.300 0.061 0.000 1.146 60 D CA 0.993 55.029 54.000 0.060 0.000 0.897 60 D CB 0.526 41.346 40.800 0.034 0.000 1.197 60 D HN 0.809 nan 8.370 nan 0.000 0.432 61 Q N 1.265 121.071 119.800 0.010 0.000 2.590 61 Q HA 0.613 4.921 4.340 -0.052 0.000 0.295 61 Q C -1.395 174.552 176.000 -0.089 0.000 0.973 61 Q CA -1.027 54.725 55.803 -0.085 0.000 0.768 61 Q CB 1.573 30.191 28.738 -0.201 0.000 1.479 61 Q HN 0.496 nan 8.270 nan 0.000 0.419 62 I N 0.348 120.838 120.570 -0.132 0.000 2.607 62 I HA 0.369 4.507 4.170 -0.052 0.000 0.290 62 I C -1.570 174.489 176.117 -0.097 0.000 1.129 62 I CA -0.506 60.745 61.300 -0.082 0.000 1.042 62 I CB 2.250 40.223 38.000 -0.044 0.000 1.242 62 I HN 0.916 nan 8.210 nan 0.000 0.421 63 E N 7.594 127.756 120.200 -0.064 0.000 2.146 63 E HA 0.451 4.770 4.350 -0.052 0.000 0.282 63 E C -1.330 175.260 176.600 -0.017 0.000 0.989 63 E CA -0.685 55.687 56.400 -0.048 0.000 0.799 63 E CB 1.515 31.194 29.700 -0.034 0.000 1.088 63 E HN 0.486 nan 8.360 nan 0.000 0.397 64 V N 2.694 122.605 119.914 -0.005 0.000 2.398 64 V HA 0.380 4.469 4.120 -0.052 0.000 0.286 64 V C 0.500 176.607 176.094 0.021 0.000 1.026 64 V CA -0.521 61.789 62.300 0.017 0.000 0.868 64 V CB 1.069 32.913 31.823 0.036 0.000 0.982 64 V HN 0.586 nan 8.190 nan 0.000 0.443 65 V N 0.762 120.689 119.914 0.022 0.000 3.346 65 V HA 0.924 5.013 4.120 -0.052 0.000 0.309 65 V C 0.485 176.593 176.094 0.023 0.000 1.457 65 V CA 0.571 62.883 62.300 0.020 0.000 1.069 65 V CB -0.359 31.473 31.823 0.014 0.000 0.944 65 V HN 1.679 nan 8.190 nan 0.000 0.449 66 A N -0.029 122.811 122.820 0.033 0.000 2.564 66 A HA 0.666 4.955 4.320 -0.052 0.000 0.291 66 A C -0.985 176.636 177.584 0.063 0.000 1.102 66 A CA -0.787 51.272 52.037 0.037 0.000 0.660 66 A CB 0.441 19.461 19.000 0.034 0.000 1.283 66 A HN 0.164 nan 8.150 nan 0.000 0.430 67 N N 0.497 119.238 118.700 0.069 0.000 2.356 67 N HA 0.374 5.083 4.740 -0.052 0.000 0.252 67 N C -0.204 175.445 175.510 0.233 0.000 1.241 67 N CA 1.301 54.435 53.050 0.141 0.000 0.861 67 N CB 0.617 39.172 38.487 0.113 0.000 1.075 67 N HN 1.106 nan 8.380 nan 0.000 0.461 68 A N 1.546 124.568 122.820 0.336 0.000 2.522 68 A HA 0.243 4.532 4.320 -0.052 0.000 0.285 68 A C 0.968 178.637 177.584 0.140 0.000 1.198 68 A CA -0.729 51.429 52.037 0.201 0.000 0.742 68 A CB 0.298 19.376 19.000 0.128 0.000 1.176 68 A HN 0.759 nan 8.150 nan 0.000 0.444 69 E N 1.965 122.093 120.200 -0.120 0.000 2.268 69 E HA -0.092 4.227 4.350 -0.052 0.000 0.195 69 E C 0.427 176.856 176.600 -0.285 0.000 0.995 69 E CA 1.444 57.520 56.400 -0.539 0.000 0.836 69 E CB -0.055 29.347 29.700 -0.496 0.000 0.763 69 E HN 0.790 nan 8.360 nan 0.000 0.491 70 E N -0.452 119.675 120.200 -0.121 0.000 2.433 70 E HA 0.394 4.713 4.350 -0.052 0.000 0.278 70 E C -0.360 176.228 176.600 -0.021 0.000 0.976 70 E CA -0.856 55.501 56.400 -0.071 0.000 0.793 70 E CB 1.034 30.688 29.700 -0.076 0.000 1.311 70 E HN 0.061 nan 8.360 nan 0.000 0.460 71 L N 1.520 122.735 121.223 -0.012 0.000 3.122 71 L HA 0.397 4.705 4.340 -0.052 0.000 0.274 71 L C 1.136 178.001 176.870 -0.008 0.000 1.222 71 L CA 0.106 54.945 54.840 -0.001 0.000 1.028 71 L CB 0.189 42.253 42.059 0.008 0.000 1.386 71 L HN 1.006 nan 8.230 nan 0.000 0.578 72 G N 2.403 111.195 108.800 -0.014 0.000 2.660 72 G HA2 -0.343 3.585 3.960 -0.052 0.000 0.321 72 G HA3 -0.343 3.585 3.960 -0.052 0.000 0.321 72 G C -0.990 173.903 174.900 -0.011 0.000 1.246 72 G CA 0.552 45.644 45.100 -0.013 0.000 1.000 72 G HN 0.298 nan 8.290 nan 0.000 0.550 73 P HA 0.047 nan 4.420 nan 0.000 0.222 73 P C 1.800 179.096 177.300 -0.006 0.000 1.147 73 P CA 1.307 64.403 63.100 -0.007 0.000 0.790 73 P CB -0.020 31.677 31.700 -0.004 0.000 0.780 74 L N -0.487 120.732 121.223 -0.006 0.000 2.591 74 L HA 0.148 4.457 4.340 -0.052 0.000 0.228 74 L C 0.955 177.819 176.870 -0.009 0.000 1.133 74 L CA -0.095 54.742 54.840 -0.005 0.000 0.880 74 L CB -1.347 40.709 42.059 -0.005 0.000 1.033 74 L HN -0.072 nan 8.230 nan 0.000 0.450 75 N N 0.843 119.536 118.700 -0.012 0.000 2.412 75 N HA -0.117 4.591 4.740 -0.052 0.000 0.258 75 N C 0.330 175.824 175.510 -0.027 0.000 1.236 75 N CA 0.372 53.412 53.050 -0.017 0.000 0.882 75 N CB 0.119 38.595 38.487 -0.019 0.000 1.066 75 N HN 0.071 nan 8.380 nan 0.000 0.465 76 N N 1.989 120.663 118.700 -0.043 0.000 2.727 76 N HA -0.216 4.493 4.740 -0.052 0.000 0.249 76 N C -1.063 174.419 175.510 -0.046 0.000 1.048 76 N CA 0.630 53.642 53.050 -0.064 0.000 0.714 76 N CB -1.133 37.317 38.487 -0.061 0.000 0.959 76 N HN 0.661 nan 8.380 nan 0.000 0.544 77 N N -0.912 117.768 118.700 -0.033 0.000 2.286 77 N HA 0.106 4.815 4.740 -0.052 0.000 0.245 77 N C -0.996 174.511 175.510 -0.004 0.000 1.363 77 N CA 0.026 53.066 53.050 -0.018 0.000 0.822 77 N CB 1.070 39.551 38.487 -0.009 0.000 1.345 77 N HN -0.040 nan 8.380 nan 0.000 0.494 78 V N 1.000 120.909 119.914 -0.008 0.000 2.407 78 V HA 0.334 4.423 4.120 -0.052 0.000 0.278 78 V C 0.900 177.004 176.094 0.016 0.000 1.037 78 V CA 0.008 62.320 62.300 0.019 0.000 0.900 78 V CB 1.760 33.596 31.823 0.023 0.000 0.983 78 V HN 0.095 nan 8.190 nan 0.000 0.459 79 S N 1.994 117.715 115.700 0.035 0.000 2.549 79 S HA 0.193 4.632 4.470 -0.052 0.000 0.225 79 S C 0.475 175.072 174.600 -0.005 0.000 1.039 79 S CA 0.186 58.388 58.200 0.004 0.000 0.942 79 S CB 0.543 63.731 63.200 -0.020 0.000 0.881 79 S HN 0.893 nan 8.310 nan 0.000 0.503 80 S N 0.676 116.410 115.700 0.057 0.000 2.550 80 S HA 0.805 5.244 4.470 -0.052 0.000 0.270 80 S C -1.288 173.527 174.600 0.357 0.000 1.145 80 S CA -0.859 57.373 58.200 0.053 0.000 0.852 80 S CB 1.521 64.487 63.200 -0.390 0.000 1.119 80 S HN 0.176 nan 8.310 nan 0.000 0.465 81 I N 0.597 121.461 120.570 0.490 0.000 2.752 81 I HA 0.509 4.648 4.170 -0.052 0.000 0.295 81 I C -0.774 175.725 176.117 0.637 0.000 1.219 81 I CA -0.823 60.800 61.300 0.539 0.000 1.030 81 I CB 2.627 40.823 38.000 0.326 0.000 1.259 81 I HN 0.575 nan 8.210 nan 0.000 0.423 82 R N 4.198 124.988 120.500 0.483 0.000 2.409 82 R HA 0.626 4.935 4.340 -0.052 0.000 0.313 82 R C -1.346 175.072 176.300 0.196 0.000 0.953 82 R CA -0.769 55.487 56.100 0.260 0.000 0.849 82 R CB 2.441 32.831 30.300 0.151 0.000 1.171 82 R HN 0.288 nan 8.270 nan 0.000 0.458 83 V N 5.859 125.892 119.914 0.199 0.000 2.370 83 V HA 0.437 4.525 4.120 -0.052 0.000 0.279 83 V C 0.095 176.238 176.094 0.082 0.000 1.029 83 V CA -0.472 61.922 62.300 0.158 0.000 0.870 83 V CB 1.313 33.274 31.823 0.229 0.000 0.984 83 V HN 0.608 nan 8.190 nan 0.000 0.451 84 I N 3.162 123.765 120.570 0.054 0.000 2.465 84 I HA 0.377 4.515 4.170 -0.052 0.000 0.291 84 I C 0.284 176.414 176.117 0.022 0.000 1.014 84 I CA -0.331 60.984 61.300 0.025 0.000 1.093 84 I CB 2.175 40.183 38.000 0.015 0.000 1.267 84 I HN 0.462 nan 8.210 nan 0.000 0.431 85 S N 4.628 120.336 115.700 0.014 0.000 2.510 85 S HA 0.261 4.699 4.470 -0.052 0.000 0.279 85 S C 0.052 174.656 174.600 0.007 0.000 1.284 85 S CA -0.489 57.717 58.200 0.011 0.000 1.059 85 S CB 0.795 63.999 63.200 0.007 0.000 0.901 85 S HN 0.382 nan 8.310 nan 0.000 0.491 86 V N 6.638 126.557 119.914 0.008 0.000 2.313 86 V HA 0.185 4.274 4.120 -0.052 0.000 0.262 86 V C -1.633 174.464 176.094 0.005 0.000 1.011 86 V CA -1.530 60.774 62.300 0.006 0.000 0.858 86 V CB 0.335 32.163 31.823 0.008 0.000 1.104 86 V HN 0.600 nan 8.190 nan 0.000 0.456 87 P HA -0.308 nan 4.420 nan 0.000 0.226 87 P C 1.016 178.317 177.300 0.003 0.000 0.981 87 P CA 2.328 65.430 63.100 0.003 0.000 1.055 87 P CB -0.249 31.452 31.700 0.001 0.000 0.721 88 V N 0.000 119.916 119.914 0.003 0.000 2.409 88 V HA 0.000 4.089 4.120 -0.052 0.000 0.244 88 V CA 0.000 62.302 62.300 0.003 0.000 1.235 88 V CB 0.000 31.825 31.823 0.002 0.000 1.184 88 V HN 0.000 nan 8.190 nan 0.000 0.556