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 1fkf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.589 174.900 -0.518 0.000 0.946 1 G CA 0.000 44.522 45.100 -0.963 0.000 0.502 2 V N 0.297 120.022 119.914 -0.314 0.000 2.789 2 V HA 0.776 4.894 4.120 -0.002 0.000 0.311 2 V C -1.334 174.713 176.094 -0.078 0.000 1.073 2 V CA -0.493 61.736 62.300 -0.118 0.000 0.921 2 V CB 1.791 33.581 31.823 -0.054 0.000 1.009 2 V HN 0.791 nan 8.190 nan 0.000 0.426 3 Q N 4.070 123.850 119.800 -0.035 0.000 2.312 3 Q HA 0.730 5.068 4.340 -0.002 0.000 0.263 3 Q C -1.378 174.618 176.000 -0.007 0.000 0.995 3 Q CA -0.663 55.127 55.803 -0.021 0.000 0.853 3 Q CB 2.663 31.395 28.738 -0.010 0.000 1.300 3 Q HN 0.632 nan 8.270 nan 0.000 0.448 4 V N 2.516 122.426 119.914 -0.007 0.000 2.407 4 V HA 0.332 4.450 4.120 -0.002 0.000 0.291 4 V C -0.674 175.423 176.094 0.004 0.000 1.018 4 V CA -0.619 61.679 62.300 -0.003 0.000 0.842 4 V CB 1.586 33.408 31.823 -0.001 0.000 0.996 4 V HN 0.747 nan 8.190 nan 0.000 0.426 5 E N 2.413 122.617 120.200 0.006 0.000 2.191 5 E HA 0.431 4.780 4.350 -0.002 0.000 0.263 5 E C -0.785 175.820 176.600 0.008 0.000 0.881 5 E CA -0.588 55.816 56.400 0.008 0.000 0.757 5 E CB 2.137 31.842 29.700 0.009 0.000 1.147 5 E HN 0.575 nan 8.360 nan 0.000 0.414 6 T N 3.409 117.969 114.554 0.009 0.000 2.832 6 T HA 0.221 4.569 4.350 -0.002 0.000 0.296 6 T C 1.284 175.988 174.700 0.006 0.000 0.968 6 T CA -0.058 62.046 62.100 0.008 0.000 1.107 6 T CB 0.517 69.391 68.868 0.011 0.000 0.916 6 T HN 0.402 nan 8.240 nan 0.000 0.517 7 I N 1.493 122.066 120.570 0.005 0.000 2.429 7 I HA 0.053 4.221 4.170 -0.002 0.000 0.247 7 I C 0.761 176.879 176.117 0.003 0.000 1.099 7 I CA 0.534 61.837 61.300 0.005 0.000 1.422 7 I CB 0.308 38.312 38.000 0.006 0.000 1.112 7 I HN 0.438 nan 8.210 nan 0.000 0.430 8 S N 1.587 117.287 115.700 0.001 0.000 2.571 8 S HA 0.404 4.873 4.470 -0.002 0.000 0.284 8 S C -2.542 172.054 174.600 -0.007 0.000 1.128 8 S CA -1.057 57.142 58.200 -0.002 0.000 0.970 8 S CB 2.016 65.215 63.200 -0.002 0.000 1.039 8 S HN -0.046 nan 8.310 nan 0.000 0.485 9 P HA 0.268 nan 4.420 nan 0.000 0.272 9 P C 0.274 177.555 177.300 -0.032 0.000 1.223 9 P CA -0.041 63.051 63.100 -0.014 0.000 0.784 9 P CB 0.491 32.187 31.700 -0.006 0.000 0.923 10 G N 1.368 110.134 108.800 -0.057 0.000 2.543 10 G HA2 0.168 4.126 3.960 -0.002 0.000 0.267 10 G HA3 0.168 4.126 3.960 -0.002 0.000 0.267 10 G C 0.526 175.369 174.900 -0.095 0.000 1.406 10 G CA -0.294 44.749 45.100 -0.095 0.000 1.048 10 G HN 0.522 nan 8.290 nan 0.000 0.548 11 D N -1.846 118.477 120.400 -0.128 0.000 2.363 11 D HA 0.108 4.747 4.640 -0.002 0.000 0.220 11 D C 1.670 177.919 176.300 -0.085 0.000 0.994 11 D CA 0.853 54.795 54.000 -0.095 0.000 0.890 11 D CB -0.529 40.214 40.800 -0.094 0.000 0.906 11 D HN 1.104 nan 8.370 nan 0.000 0.530 12 G N 0.862 109.584 108.800 -0.131 0.000 2.225 12 G HA2 -0.397 3.562 3.960 -0.002 0.000 0.267 12 G HA3 -0.397 3.562 3.960 -0.002 0.000 0.267 12 G C 0.873 175.824 174.900 0.084 0.000 1.024 12 G CA 0.748 45.837 45.100 -0.017 0.000 0.784 12 G HN 0.592 nan 8.290 nan 0.000 0.507 13 R N -1.872 118.593 120.500 -0.058 0.000 2.871 13 R HA 0.128 4.466 4.340 -0.002 0.000 0.176 13 R C 0.047 176.379 176.300 0.054 0.000 0.830 13 R CA 0.841 56.983 56.100 0.071 0.000 1.160 13 R CB 0.373 30.683 30.300 0.017 0.000 1.614 13 R HN 0.246 nan 8.270 nan 0.000 0.596 14 T N 1.768 116.218 114.554 -0.173 0.000 2.929 14 T HA 0.424 4.773 4.350 -0.002 0.000 0.331 14 T C -0.988 173.544 174.700 -0.281 0.000 1.120 14 T CA -0.201 61.825 62.100 -0.123 0.000 0.973 14 T CB 0.197 68.997 68.868 -0.113 0.000 1.036 14 T HN -0.017 nan 8.240 nan 0.000 0.502 15 F N 2.993 122.933 119.950 -0.017 0.000 2.450 15 F HA 0.455 4.983 4.527 0.001 0.000 0.332 15 F C -2.024 173.761 175.800 -0.025 0.000 1.093 15 F CA -2.884 55.105 58.000 -0.018 0.000 1.003 15 F CB 0.895 39.887 39.000 -0.012 0.000 1.151 15 F HN 0.270 nan 8.300 nan 0.000 0.474 16 P HA 0.057 nan 4.420 nan 0.000 0.264 16 P C -1.130 176.198 177.300 0.047 0.000 1.183 16 P CA 0.051 63.172 63.100 0.035 0.000 0.763 16 P CB 0.470 32.173 31.700 0.006 0.000 0.807 17 K N 2.261 122.667 120.400 0.011 0.000 2.267 17 K HA 0.416 4.735 4.320 -0.002 0.000 0.246 17 K C 0.118 176.712 176.600 -0.010 0.000 0.954 17 K CA -1.029 55.264 56.287 0.011 0.000 0.824 17 K CB 1.789 34.294 32.500 0.008 0.000 1.167 17 K HN 0.282 nan 8.250 nan 0.000 0.431 18 R N 0.255 120.755 120.500 0.000 0.000 2.522 18 R HA 0.025 4.364 4.340 -0.002 0.000 0.284 18 R C 0.595 176.886 176.300 -0.016 0.000 1.032 18 R CA 1.747 57.845 56.100 -0.003 0.000 1.049 18 R CB -0.010 30.296 30.300 0.009 0.000 0.956 18 R HN 0.928 nan 8.270 nan 0.000 0.422 19 G N 2.217 111.001 108.800 -0.027 0.000 2.157 19 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.248 19 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.248 19 G C -0.139 174.730 174.900 -0.050 0.000 0.979 19 G CA 0.009 45.090 45.100 -0.032 0.000 0.650 19 G HN 0.582 nan 8.290 nan 0.000 0.529 20 Q N -0.023 119.734 119.800 -0.072 0.000 2.248 20 Q HA 0.617 4.956 4.340 -0.002 0.000 0.263 20 Q C -0.471 175.439 176.000 -0.150 0.000 1.007 20 Q CA -0.431 55.316 55.803 -0.093 0.000 0.877 20 Q CB 1.480 30.166 28.738 -0.088 0.000 1.315 20 Q HN 0.159 nan 8.270 nan 0.000 0.454 21 T N 1.089 115.547 114.554 -0.160 0.000 2.767 21 T HA 0.263 4.612 4.350 -0.002 0.000 0.288 21 T C -0.464 174.066 174.700 -0.284 0.000 0.963 21 T CA -0.411 61.552 62.100 -0.227 0.000 1.019 21 T CB 0.127 68.899 68.868 -0.161 0.000 0.923 21 T HN 0.541 nan 8.240 nan 0.000 0.468 22 C N 3.999 123.007 119.300 -0.486 0.000 2.369 22 C HA 0.552 5.011 4.460 -0.002 0.000 0.358 22 C C 0.513 175.330 174.990 -0.287 0.000 1.274 22 C CA -0.950 57.803 59.018 -0.442 0.000 1.935 22 C CB -0.310 26.986 27.740 -0.740 0.000 2.431 22 C HN 0.630 nan 8.230 nan 0.000 0.545 23 V N 5.137 124.979 119.914 -0.120 0.000 2.357 23 V HA 0.640 4.759 4.120 -0.002 0.000 0.284 23 V C 0.090 176.214 176.094 0.049 0.000 1.018 23 V CA -0.183 62.092 62.300 -0.042 0.000 0.841 23 V CB 1.116 32.905 31.823 -0.057 0.000 0.991 23 V HN 0.812 nan 8.190 nan 0.000 0.437 24 V N 1.572 121.585 119.914 0.166 0.000 3.040 24 V HA 0.690 4.808 4.120 -0.002 0.000 0.312 24 V C -0.954 175.275 176.094 0.224 0.000 1.115 24 V CA -0.702 61.751 62.300 0.255 0.000 0.998 24 V CB 2.426 34.529 31.823 0.466 0.000 1.042 24 V HN 0.771 nan 8.190 nan 0.000 0.433 25 H N 2.261 121.500 119.070 0.280 0.000 2.492 25 H HA 0.704 5.259 4.556 -0.002 0.000 0.345 25 H C -1.234 174.292 175.328 0.330 0.000 1.136 25 H CA 0.037 56.233 56.048 0.247 0.000 1.202 25 H CB 1.781 31.612 29.762 0.115 0.000 1.524 25 H HN 0.930 nan 8.280 nan 0.000 0.506 26 Y N -0.750 119.790 120.300 0.400 0.000 2.581 26 Y HA 0.607 5.156 4.550 -0.002 0.000 0.345 26 Y C -1.126 174.914 175.900 0.233 0.000 1.036 26 Y CA -0.914 57.395 58.100 0.347 0.000 1.042 26 Y CB 1.357 40.157 38.460 0.567 0.000 1.289 26 Y HN 0.325 nan 8.280 nan 0.000 0.471 27 T N 2.081 116.797 114.554 0.270 0.000 2.879 27 T HA 0.631 4.980 4.350 -0.002 0.000 0.290 27 T C -0.282 174.443 174.700 0.043 0.000 0.993 27 T CA -0.545 61.576 62.100 0.035 0.000 0.975 27 T CB 1.307 70.138 68.868 -0.061 0.000 0.981 27 T HN 1.107 nan 8.240 nan 0.000 0.439 28 G N 3.463 112.092 108.800 -0.285 0.000 2.356 28 G HA2 0.721 4.680 3.960 -0.002 0.000 0.322 28 G HA3 0.721 4.680 3.960 -0.002 0.000 0.322 28 G C -0.443 173.643 174.900 -1.355 0.000 1.125 28 G CA -0.775 43.675 45.100 -1.083 0.000 0.885 28 G HN 0.766 nan 8.290 nan 0.000 0.467 29 M N 1.810 120.924 119.600 -0.809 0.000 2.569 29 M HA 0.567 5.046 4.480 -0.002 0.000 0.279 29 M C -1.497 174.841 176.300 0.063 0.000 1.253 29 M CA -1.043 54.068 55.300 -0.314 0.000 0.867 29 M CB 1.625 34.104 32.600 -0.201 0.000 1.727 29 M HN 0.160 nan 8.290 nan 0.000 0.467 30 L N 1.793 123.123 121.223 0.178 0.000 2.479 30 L HA 0.245 4.584 4.340 -0.002 0.000 0.248 30 L C 1.745 178.654 176.870 0.066 0.000 1.205 30 L CA 0.416 55.340 54.840 0.141 0.000 0.817 30 L CB -0.185 41.946 42.059 0.120 0.000 1.162 30 L HN 0.886 nan 8.230 nan 0.000 0.486 31 E N 0.672 120.907 120.200 0.059 0.000 2.265 31 E HA -0.180 4.168 4.350 -0.002 0.000 0.196 31 E C 0.864 177.482 176.600 0.029 0.000 0.996 31 E CA 1.014 57.439 56.400 0.041 0.000 0.832 31 E CB 0.090 29.816 29.700 0.043 0.000 0.756 31 E HN 0.609 nan 8.360 nan 0.000 0.491 32 D N -1.426 118.992 120.400 0.030 0.000 2.328 32 D HA 0.056 4.695 4.640 -0.002 0.000 0.221 32 D C 1.253 177.561 176.300 0.013 0.000 1.072 32 D CA 0.685 54.698 54.000 0.021 0.000 0.850 32 D CB 0.188 41.002 40.800 0.023 0.000 0.922 32 D HN 0.144 nan 8.370 nan 0.000 0.516 33 G N 0.401 109.206 108.800 0.008 0.000 2.175 33 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.244 33 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.244 33 G C 0.189 175.081 174.900 -0.013 0.000 0.982 33 G CA -0.078 45.016 45.100 -0.010 0.000 0.641 33 G HN 0.424 nan 8.290 nan 0.000 0.527 34 K N 1.158 121.566 120.400 0.013 0.000 2.402 34 K HA 0.261 4.579 4.320 -0.002 0.000 0.285 34 K C 0.705 177.314 176.600 0.014 0.000 1.054 34 K CA -0.019 56.282 56.287 0.024 0.000 1.001 34 K CB 0.427 32.959 32.500 0.053 0.000 0.946 34 K HN 0.299 nan 8.250 nan 0.000 0.473 35 K N 3.865 124.243 120.400 -0.038 0.000 2.322 35 K HA 0.039 4.357 4.320 -0.002 0.000 0.283 35 K C 0.193 176.766 176.600 -0.046 0.000 1.042 35 K CA -0.138 56.072 56.287 -0.130 0.000 0.958 35 K CB 0.378 32.804 32.500 -0.122 0.000 0.984 35 K HN 0.535 nan 8.250 nan 0.000 0.473 36 F N 0.503 120.432 119.950 -0.034 0.000 2.727 36 F HA 0.425 4.950 4.527 -0.003 0.000 0.302 36 F C -0.143 175.654 175.800 -0.005 0.000 1.107 36 F CA -0.785 57.202 58.000 -0.022 0.000 1.277 36 F CB 0.571 39.553 39.000 -0.031 0.000 1.079 36 F HN 0.377 nan 8.300 nan 0.000 0.594 37 D N -0.260 120.005 120.400 -0.225 0.000 2.663 37 D HA 0.452 5.091 4.640 -0.002 0.000 0.233 37 D C -1.625 174.565 176.300 -0.184 0.000 1.240 37 D CA -0.257 53.711 54.000 -0.054 0.000 0.774 37 D CB 2.288 43.216 40.800 0.214 0.000 1.443 37 D HN 0.013 nan 8.370 nan 0.000 0.441 38 S N 0.267 115.830 115.700 -0.228 0.000 2.563 38 S HA 0.395 4.863 4.470 -0.002 0.000 0.279 38 S C 0.578 174.923 174.600 -0.426 0.000 1.155 38 S CA 0.162 58.118 58.200 -0.406 0.000 0.928 38 S CB 0.946 64.004 63.200 -0.238 0.000 1.107 38 S HN 0.497 nan 8.310 nan 0.000 0.462 39 S N 4.412 119.723 115.700 -0.647 0.000 2.453 39 S HA -0.008 4.461 4.470 -0.002 0.000 0.231 39 S C 1.635 176.234 174.600 -0.002 0.000 1.005 39 S CA 0.226 58.308 58.200 -0.195 0.000 0.949 39 S CB -0.330 62.864 63.200 -0.010 0.000 0.774 39 S HN 0.763 nan 8.310 nan 0.000 0.510 40 R N 1.422 121.833 120.500 -0.148 0.000 2.105 40 R HA -0.055 4.284 4.340 -0.002 0.000 0.239 40 R C 1.408 177.618 176.300 -0.149 0.000 1.135 40 R CA 1.591 57.514 56.100 -0.295 0.000 0.967 40 R CB -0.463 29.651 30.300 -0.309 0.000 0.861 40 R HN 0.421 nan 8.270 nan 0.000 0.442 41 D N 0.043 120.374 120.400 -0.115 0.000 2.264 41 D HA -0.090 4.549 4.640 -0.002 0.000 0.208 41 D C 1.474 177.754 176.300 -0.034 0.000 0.966 41 D CA 1.029 54.986 54.000 -0.072 0.000 0.864 41 D CB 0.015 40.772 40.800 -0.071 0.000 0.933 41 D HN 0.201 nan 8.370 nan 0.000 0.499 42 R N 0.230 120.722 120.500 -0.012 0.000 2.317 42 R HA 0.130 4.469 4.340 -0.002 0.000 0.208 42 R C 0.088 176.419 176.300 0.052 0.000 0.914 42 R CA -0.140 55.974 56.100 0.024 0.000 1.060 42 R CB 0.112 30.437 30.300 0.041 0.000 1.015 42 R HN 0.016 nan 8.270 nan 0.000 0.498 43 N N 1.584 120.320 118.700 0.059 0.000 2.716 43 N HA -0.199 4.540 4.740 -0.002 0.000 0.250 43 N C -0.686 174.921 175.510 0.162 0.000 1.033 43 N CA 1.252 54.362 53.050 0.099 0.000 0.727 43 N CB -0.590 37.928 38.487 0.051 0.000 0.950 43 N HN 0.168 nan 8.380 nan 0.000 0.541 44 K N 0.325 120.859 120.400 0.224 0.000 2.601 44 K HA 0.427 4.745 4.320 -0.002 0.000 0.249 44 K C -2.837 173.840 176.600 0.128 0.000 0.966 44 K CA -1.511 54.866 56.287 0.150 0.000 0.827 44 K CB 1.774 34.344 32.500 0.116 0.000 1.178 44 K HN -0.246 nan 8.250 nan 0.000 0.437 45 P HA 0.115 nan 4.420 nan 0.000 0.269 45 P C -1.063 176.300 177.300 0.105 0.000 1.215 45 P CA -0.202 62.743 63.100 -0.259 0.000 0.780 45 P CB 0.304 31.816 31.700 -0.313 0.000 0.898 46 F N 2.257 122.264 119.950 0.094 0.000 2.404 46 F HA 0.438 4.964 4.527 -0.003 0.000 0.339 46 F C 0.002 175.943 175.800 0.236 0.000 1.105 46 F CA -0.495 57.633 58.000 0.213 0.000 1.087 46 F CB 1.065 40.297 39.000 0.387 0.000 1.143 46 F HN 0.099 nan 8.300 nan 0.000 0.491 47 K N 6.688 126.766 120.400 -0.537 0.000 2.316 47 K HA 0.596 4.915 4.320 -0.002 0.000 0.251 47 K C -1.565 174.687 176.600 -0.580 0.000 0.934 47 K CA -0.759 55.277 56.287 -0.418 0.000 0.802 47 K CB 2.447 34.821 32.500 -0.212 0.000 1.171 47 K HN 0.608 nan 8.250 nan 0.000 0.426 48 F N -1.210 118.434 119.950 -0.510 0.000 2.713 48 F HA 0.569 5.094 4.527 -0.003 0.000 0.311 48 F C -1.571 174.146 175.800 -0.140 0.000 1.141 48 F CA -1.337 56.461 58.000 -0.338 0.000 0.939 48 F CB 1.185 39.996 39.000 -0.315 0.000 1.325 48 F HN 0.261 nan 8.300 nan 0.000 0.453 49 M N 2.736 122.291 119.600 -0.076 0.000 2.456 49 M HA 0.457 4.936 4.480 -0.002 0.000 0.324 49 M C -1.324 175.001 176.300 0.041 0.000 1.124 49 M CA -1.084 54.142 55.300 -0.124 0.000 0.959 49 M CB 1.920 34.486 32.600 -0.057 0.000 1.692 49 M HN 0.521 nan 8.290 nan 0.000 0.444 50 L N 1.743 122.960 121.223 -0.011 0.000 2.439 50 L HA 0.413 4.752 4.340 -0.002 0.000 0.269 50 L C 1.224 178.128 176.870 0.057 0.000 1.179 50 L CA 1.245 56.135 54.840 0.082 0.000 0.828 50 L CB 0.510 42.599 42.059 0.050 0.000 1.106 50 L HN 1.009 nan 8.230 nan 0.000 0.467 51 G N 2.215 111.059 108.800 0.073 0.000 2.175 51 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.244 51 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.244 51 G C 0.827 175.751 174.900 0.040 0.000 0.982 51 G CA 0.327 45.455 45.100 0.046 0.000 0.641 51 G HN 0.578 nan 8.290 nan 0.000 0.527 52 K N -0.019 120.412 120.400 0.052 0.000 2.506 52 K HA 0.343 4.662 4.320 -0.002 0.000 0.204 52 K C 1.088 177.711 176.600 0.039 0.000 1.045 52 K CA -0.011 56.300 56.287 0.040 0.000 1.074 52 K CB 0.336 32.860 32.500 0.040 0.000 0.842 52 K HN 0.397 nan 8.250 nan 0.000 0.514 53 Q N 0.231 120.054 119.800 0.037 0.000 2.408 53 Q HA -0.274 4.064 4.340 -0.002 0.000 0.290 53 Q C 0.085 176.097 176.000 0.021 0.000 1.221 53 Q CA 0.783 56.598 55.803 0.020 0.000 0.895 53 Q CB -1.132 27.608 28.738 0.004 0.000 1.241 53 Q HN 0.432 nan 8.270 nan 0.000 0.494 54 E N -0.557 119.673 120.200 0.051 0.000 2.371 54 E HA 0.007 4.356 4.350 -0.002 0.000 0.194 54 E C 0.629 177.229 176.600 -0.001 0.000 1.012 54 E CA 0.986 57.421 56.400 0.058 0.000 0.860 54 E CB 0.536 30.313 29.700 0.127 0.000 0.811 54 E HN 0.384 nan 8.360 nan 0.000 0.502 55 V N -1.297 118.583 119.914 -0.058 0.000 3.130 55 V HA 0.382 4.501 4.120 -0.002 0.000 0.310 55 V C 0.102 176.083 176.094 -0.189 0.000 1.158 55 V CA -1.583 60.573 62.300 -0.239 0.000 1.029 55 V CB 1.429 33.005 31.823 -0.411 0.000 1.057 55 V HN 0.083 nan 8.190 nan 0.000 0.436 56 I N -0.907 119.487 120.570 -0.294 0.000 2.948 56 I HA 0.321 4.490 4.170 -0.002 0.000 0.290 56 I C 1.675 177.745 176.117 -0.079 0.000 1.226 56 I CA -0.191 60.968 61.300 -0.234 0.000 1.413 56 I CB 0.200 37.986 38.000 -0.357 0.000 1.352 56 I HN 0.810 nan 8.210 nan 0.000 0.597 57 R N 4.450 124.911 120.500 -0.064 0.000 2.127 57 R HA -0.081 4.257 4.340 -0.002 0.000 0.238 57 R C 1.995 178.424 176.300 0.215 0.000 1.134 57 R CA 1.931 58.045 56.100 0.025 0.000 0.975 57 R CB -1.266 28.929 30.300 -0.175 0.000 0.865 57 R HN 0.969 nan 8.270 nan 0.000 0.447 58 G N -1.048 107.919 108.800 0.279 0.000 2.442 58 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.219 58 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.219 58 G C 1.007 176.028 174.900 0.203 0.000 1.141 58 G CA 0.837 46.111 45.100 0.290 0.000 0.763 58 G HN 0.393 nan 8.290 nan 0.000 0.554 59 W N 0.582 121.827 121.300 -0.092 0.000 2.409 59 W HA 0.147 4.806 4.660 -0.002 0.000 0.299 59 W C 2.587 179.102 176.519 -0.006 0.000 1.203 59 W CA 1.017 58.272 57.345 -0.149 0.000 1.298 59 W CB -0.422 28.810 29.460 -0.380 0.000 1.127 59 W HN 0.306 nan 8.180 nan 0.000 0.528 60 E N 0.605 120.961 120.200 0.259 0.000 2.070 60 E HA -0.244 4.105 4.350 -0.002 0.000 0.197 60 E C 1.740 178.446 176.600 0.177 0.000 1.004 60 E CA 2.131 58.671 56.400 0.233 0.000 0.805 60 E CB -0.221 29.578 29.700 0.165 0.000 0.744 60 E HN 0.312 nan 8.360 nan 0.000 0.451 61 E N -1.299 118.994 120.200 0.155 0.000 2.299 61 E HA 0.024 4.373 4.350 -0.002 0.000 0.193 61 E C 1.880 178.522 176.600 0.070 0.000 0.998 61 E CA 0.521 56.989 56.400 0.114 0.000 0.851 61 E CB 0.123 29.901 29.700 0.130 0.000 0.795 61 E HN 0.412 nan 8.360 nan 0.000 0.492 62 G N 0.839 109.665 108.800 0.044 0.000 2.408 62 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.213 62 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.213 62 G C 1.687 176.577 174.900 -0.017 0.000 1.177 62 G CA 0.183 45.272 45.100 -0.019 0.000 0.802 62 G HN 0.080 nan 8.290 nan 0.000 0.533 63 V N 1.785 121.691 119.914 -0.014 0.000 2.515 63 V HA -0.079 4.039 4.120 -0.002 0.000 0.250 63 V C 3.254 179.404 176.094 0.095 0.000 1.058 63 V CA 1.700 64.019 62.300 0.032 0.000 1.064 63 V CB -0.603 31.317 31.823 0.162 0.000 0.675 63 V HN 0.441 nan 8.190 nan 0.000 0.461 64 A N -0.748 122.141 122.820 0.115 0.000 2.070 64 A HA -0.233 4.086 4.320 -0.002 0.000 0.220 64 A C 2.027 179.710 177.584 0.164 0.000 1.159 64 A CA 1.390 53.501 52.037 0.124 0.000 0.656 64 A CB -0.361 18.696 19.000 0.096 0.000 0.800 64 A HN 0.657 nan 8.150 nan 0.000 0.453 65 Q N -1.114 118.770 119.800 0.141 0.000 2.320 65 Q HA 0.298 4.637 4.340 -0.002 0.000 0.201 65 Q C -0.292 175.885 176.000 0.295 0.000 0.910 65 Q CA -0.064 55.845 55.803 0.177 0.000 0.946 65 Q CB 0.192 28.978 28.738 0.080 0.000 1.062 65 Q HN 0.651 nan 8.270 nan 0.000 0.503 66 M N 0.326 120.061 119.600 0.224 0.000 2.508 66 M HA 0.297 4.776 4.480 -0.002 0.000 0.327 66 M C -0.179 176.020 176.300 -0.169 0.000 1.160 66 M CA -0.640 54.697 55.300 0.061 0.000 0.980 66 M CB 2.122 34.715 32.600 -0.011 0.000 1.693 66 M HN -0.078 nan 8.290 nan 0.000 0.452 67 S N 0.708 116.139 115.700 -0.447 0.000 2.681 67 S HA 0.672 5.141 4.470 -0.002 0.000 0.299 67 S C -0.259 174.142 174.600 -0.331 0.000 1.113 67 S CA -1.040 56.725 58.200 -0.725 0.000 1.013 67 S CB 1.256 63.825 63.200 -1.052 0.000 1.076 67 S HN 0.464 nan 8.310 nan 0.000 0.534 68 V N 1.941 121.691 119.914 -0.272 0.000 2.694 68 V HA 0.417 4.535 4.120 -0.002 0.000 0.306 68 V C 1.714 177.738 176.094 -0.116 0.000 1.054 68 V CA 1.542 63.751 62.300 -0.151 0.000 1.161 68 V CB -0.268 31.481 31.823 -0.123 0.000 0.916 68 V HN 1.558 nan 8.190 nan 0.000 0.490 69 G N 3.110 111.867 108.800 -0.072 0.000 2.217 69 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.246 69 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.246 69 G C 0.342 175.219 174.900 -0.039 0.000 0.990 69 G CA 0.414 45.488 45.100 -0.045 0.000 0.627 69 G HN 0.791 nan 8.290 nan 0.000 0.522 70 Q N 0.398 120.163 119.800 -0.058 0.000 2.352 70 Q HA 0.524 4.863 4.340 -0.002 0.000 0.260 70 Q C 0.316 176.305 176.000 -0.018 0.000 0.976 70 Q CA -0.349 55.428 55.803 -0.043 0.000 0.881 70 Q CB 0.389 29.088 28.738 -0.065 0.000 1.235 70 Q HN 0.461 nan 8.270 nan 0.000 0.419 71 R N 1.842 122.338 120.500 -0.007 0.000 2.480 71 R HA 0.716 5.054 4.340 -0.002 0.000 0.306 71 R C -1.867 174.434 176.300 0.002 0.000 0.958 71 R CA -0.213 55.891 56.100 0.007 0.000 0.861 71 R CB 1.493 31.801 30.300 0.014 0.000 1.171 71 R HN 0.663 nan 8.270 nan 0.000 0.445 72 A N 3.729 126.548 122.820 -0.001 0.000 2.556 72 A HA 0.503 4.822 4.320 -0.002 0.000 0.294 72 A C -1.383 176.204 177.584 0.006 0.000 1.091 72 A CA -0.901 51.134 52.037 -0.003 0.000 0.704 72 A CB 1.734 20.724 19.000 -0.016 0.000 1.300 72 A HN 0.673 nan 8.150 nan 0.000 0.406 73 K N 1.193 121.601 120.400 0.014 0.000 2.240 73 K HA 0.564 4.883 4.320 -0.002 0.000 0.271 73 K C -1.261 175.356 176.600 0.028 0.000 1.018 73 K CA -0.126 56.180 56.287 0.032 0.000 0.874 73 K CB 1.049 33.566 32.500 0.029 0.000 1.098 73 K HN 0.560 nan 8.250 nan 0.000 0.458 74 L N 3.098 124.352 121.223 0.052 0.000 2.272 74 L HA 0.334 4.673 4.340 -0.002 0.000 0.289 74 L C -0.123 176.821 176.870 0.123 0.000 1.032 74 L CA -0.640 54.228 54.840 0.046 0.000 0.810 74 L CB 1.553 43.594 42.059 -0.030 0.000 1.205 74 L HN 0.542 nan 8.230 nan 0.000 0.422 75 T N 4.716 119.322 114.554 0.086 0.000 2.771 75 T HA 0.623 4.971 4.350 -0.002 0.000 0.281 75 T C -0.110 174.649 174.700 0.097 0.000 0.982 75 T CA -0.204 61.955 62.100 0.098 0.000 0.978 75 T CB 1.225 70.127 68.868 0.056 0.000 0.930 75 T HN 0.293 nan 8.240 nan 0.000 0.447 76 I N 2.995 123.656 120.570 0.152 0.000 2.436 76 I HA 0.311 4.480 4.170 -0.002 0.000 0.289 76 I C 0.739 176.939 176.117 0.137 0.000 1.010 76 I CA -0.843 60.548 61.300 0.151 0.000 1.098 76 I CB 2.001 40.158 38.000 0.262 0.000 1.266 76 I HN 0.650 nan 8.210 nan 0.000 0.434 77 S N 5.590 121.348 115.700 0.096 0.000 2.584 77 S HA 0.283 4.752 4.470 -0.002 0.000 0.270 77 S C -1.946 172.749 174.600 0.157 0.000 1.346 77 S CA -0.901 57.365 58.200 0.110 0.000 1.018 77 S CB 0.764 64.009 63.200 0.074 0.000 0.899 77 S HN 0.389 nan 8.310 nan 0.000 0.542 78 P HA -0.134 nan 4.420 nan 0.000 0.215 78 P C 1.087 178.449 177.300 0.103 0.000 1.153 78 P CA 1.421 64.593 63.100 0.120 0.000 0.853 78 P CB -0.192 31.583 31.700 0.125 0.000 0.788 79 D N -1.780 118.706 120.400 0.143 0.000 2.263 79 D HA -0.196 4.443 4.640 -0.002 0.000 0.208 79 D C 1.008 177.316 176.300 0.015 0.000 0.971 79 D CA 1.158 55.216 54.000 0.097 0.000 0.867 79 D CB -0.970 39.917 40.800 0.146 0.000 0.929 79 D HN 0.245 nan 8.370 nan 0.000 0.492 80 Y N 0.566 120.856 120.300 -0.016 0.000 2.468 80 Y HA 0.471 5.019 4.550 -0.002 0.000 0.268 80 Y C 1.439 177.283 175.900 -0.092 0.000 1.177 80 Y CA -0.189 57.893 58.100 -0.030 0.000 1.265 80 Y CB 0.561 39.026 38.460 0.008 0.000 1.103 80 Y HN 0.166 nan 8.280 nan 0.000 0.522 81 A N -1.717 121.062 122.820 -0.069 0.000 3.102 81 A HA 0.348 4.667 4.320 -0.002 0.000 0.183 81 A C -0.170 177.129 177.584 -0.475 0.000 0.985 81 A CA -0.314 51.518 52.037 -0.342 0.000 1.237 81 A CB -0.169 18.755 19.000 -0.127 0.000 1.856 81 A HN 0.116 nan 8.150 nan 0.000 0.670 82 Y N 1.224 121.536 120.300 0.019 0.000 2.468 82 Y HA 0.400 4.949 4.550 -0.001 0.000 0.268 82 Y C 1.792 177.670 175.900 -0.037 0.000 1.177 82 Y CA 0.362 58.455 58.100 -0.012 0.000 1.265 82 Y CB -0.140 38.312 38.460 -0.013 0.000 1.103 82 Y HN 1.037 nan 8.280 nan 0.000 0.522 83 G N 1.532 110.362 108.800 0.049 0.000 2.582 83 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.288 83 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.288 83 G C 1.283 176.121 174.900 -0.103 0.000 1.247 83 G CA 0.397 45.502 45.100 0.007 0.000 0.972 83 G HN 0.528 nan 8.290 nan 0.000 0.557 84 A N -1.769 120.961 122.820 -0.150 0.000 2.167 84 A HA 0.336 4.654 4.320 -0.002 0.000 0.214 84 A C 2.433 179.852 177.584 -0.274 0.000 1.151 84 A CA 2.561 54.364 52.037 -0.390 0.000 0.735 84 A CB -0.444 18.493 19.000 -0.105 0.000 0.802 84 A HN 1.016 nan 8.150 nan 0.000 0.467 85 T N -0.807 113.674 114.554 -0.122 0.000 2.901 85 T HA 0.415 4.763 4.350 -0.002 0.000 0.252 85 T C 1.305 175.955 174.700 -0.083 0.000 1.035 85 T CA 1.167 63.219 62.100 -0.081 0.000 1.142 85 T CB -0.390 68.458 68.868 -0.034 0.000 0.869 85 T HN 1.451 nan 8.240 nan 0.000 0.442 86 G N 0.791 109.574 108.800 -0.030 0.000 2.681 86 G HA2 -0.160 3.798 3.960 -0.002 0.000 0.220 86 G HA3 -0.160 3.798 3.960 -0.002 0.000 0.220 86 G C -0.689 174.149 174.900 -0.103 0.000 1.353 86 G CA -0.280 44.801 45.100 -0.032 0.000 0.872 86 G HN 0.776 nan 8.290 nan 0.000 0.557 87 H N 1.660 120.515 119.070 -0.359 0.000 2.589 87 H HA 0.605 5.159 4.556 -0.002 0.000 0.335 87 H C -2.045 173.105 175.328 -0.296 0.000 1.019 87 H CA -1.326 54.434 56.048 -0.480 0.000 1.213 87 H CB 1.931 31.174 29.762 -0.866 0.000 1.472 87 H HN 0.482 nan 8.280 nan 0.000 0.508 88 P HA 0.007 nan 4.420 nan 0.000 0.258 88 P C 0.804 177.971 177.300 -0.222 0.000 1.172 88 P CA 1.587 64.485 63.100 -0.337 0.000 0.762 88 P CB 0.418 31.920 31.700 -0.331 0.000 0.764 89 G N 3.280 111.999 108.800 -0.133 0.000 2.189 89 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.267 89 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.267 89 G C 0.622 175.491 174.900 -0.052 0.000 0.975 89 G CA 0.242 45.296 45.100 -0.077 0.000 0.644 89 G HN 0.502 nan 8.290 nan 0.000 0.537 90 I N -1.026 119.504 120.570 -0.066 0.000 4.046 90 I HA 0.407 4.576 4.170 -0.002 0.000 0.285 90 I C 1.023 177.024 176.117 -0.194 0.000 1.183 90 I CA 0.460 61.708 61.300 -0.086 0.000 1.337 90 I CB -0.051 37.914 38.000 -0.059 0.000 1.478 90 I HN 0.103 nan 8.210 nan 0.000 0.452 91 I N 4.141 124.573 120.570 -0.229 0.000 2.436 91 I HA 0.290 4.458 4.170 -0.002 0.000 0.289 91 I C -2.294 173.742 176.117 -0.135 0.000 1.010 91 I CA -1.728 59.422 61.300 -0.249 0.000 1.098 91 I CB 2.464 40.249 38.000 -0.359 0.000 1.266 91 I HN -0.098 nan 8.210 nan 0.000 0.434 92 P HA 0.206 nan 4.420 nan 0.000 0.272 92 P C -2.661 174.607 177.300 -0.054 0.000 1.240 92 P CA -1.384 61.686 63.100 -0.050 0.000 0.791 92 P CB -0.339 31.353 31.700 -0.014 0.000 0.978 93 P HA -0.081 nan 4.420 nan 0.000 0.265 93 P C 0.013 177.215 177.300 -0.162 0.000 1.187 93 P CA 0.921 63.888 63.100 -0.221 0.000 0.766 93 P CB -0.404 31.159 31.700 -0.228 0.000 0.820 94 H N -1.602 117.494 119.070 0.044 0.000 2.791 94 H HA -0.184 4.371 4.556 -0.002 0.000 0.302 94 H C 0.098 175.456 175.328 0.052 0.000 1.198 94 H CA 0.728 56.804 56.048 0.047 0.000 1.145 94 H CB -1.916 27.867 29.762 0.034 0.000 1.385 94 H HN 0.541 nan 8.280 nan 0.000 0.409 95 A N 1.166 124.044 122.820 0.098 0.000 2.289 95 A HA 0.450 4.769 4.320 -0.002 0.000 0.298 95 A C 0.729 178.380 177.584 0.112 0.000 1.208 95 A CA -0.195 51.898 52.037 0.094 0.000 0.845 95 A CB 0.593 19.627 19.000 0.056 0.000 1.125 95 A HN 0.223 nan 8.150 nan 0.000 0.517 96 T N 3.756 118.373 114.554 0.106 0.000 2.851 96 T HA 0.417 4.766 4.350 -0.002 0.000 0.298 96 T C 0.062 174.835 174.700 0.122 0.000 0.977 96 T CA 0.414 62.581 62.100 0.111 0.000 1.126 96 T CB -0.145 68.776 68.868 0.088 0.000 0.916 96 T HN 0.427 nan 8.240 nan 0.000 0.529 97 L N 3.257 124.578 121.223 0.164 0.000 2.331 97 L HA 0.696 5.035 4.340 -0.002 0.000 0.275 97 L C -0.459 176.494 176.870 0.139 0.000 1.022 97 L CA -1.195 53.748 54.840 0.171 0.000 0.812 97 L CB 1.740 43.976 42.059 0.295 0.000 1.257 97 L HN 0.291 nan 8.230 nan 0.000 0.435 98 V N 2.327 122.242 119.914 0.002 0.000 2.444 98 V HA 0.438 4.557 4.120 -0.002 0.000 0.294 98 V C -0.759 175.237 176.094 -0.163 0.000 1.022 98 V CA -0.384 61.920 62.300 0.007 0.000 0.850 98 V CB 1.581 33.402 31.823 -0.003 0.000 0.992 98 V HN 0.384 nan 8.190 nan 0.000 0.426 99 F N 2.433 122.449 119.950 0.109 0.000 2.482 99 F HA 0.450 4.976 4.527 -0.002 0.000 0.331 99 F C 0.241 176.069 175.800 0.046 0.000 1.115 99 F CA -0.594 57.479 58.000 0.121 0.000 0.955 99 F CB 1.688 40.798 39.000 0.183 0.000 1.136 99 F HN 0.425 nan 8.300 nan 0.000 0.452 100 D N 3.790 124.320 120.400 0.215 0.000 2.347 100 D HA 0.359 4.998 4.640 -0.002 0.000 0.235 100 D C -1.141 175.267 176.300 0.181 0.000 1.149 100 D CA 0.030 54.108 54.000 0.131 0.000 0.850 100 D CB 1.128 41.971 40.800 0.070 0.000 1.061 100 D HN 0.194 nan 8.370 nan 0.000 0.487 101 V N 4.164 124.137 119.914 0.098 0.000 2.495 101 V HA 0.356 4.474 4.120 -0.002 0.000 0.298 101 V C 0.044 176.172 176.094 0.056 0.000 1.031 101 V CA -0.891 61.447 62.300 0.064 0.000 0.871 101 V CB 1.794 33.501 31.823 -0.193 0.000 0.988 101 V HN 0.500 nan 8.190 nan 0.000 0.432 102 E N 3.473 123.742 120.200 0.114 0.000 2.165 102 E HA 0.490 4.839 4.350 -0.002 0.000 0.266 102 E C -1.420 175.234 176.600 0.089 0.000 0.889 102 E CA -0.882 55.572 56.400 0.089 0.000 0.756 102 E CB 1.791 31.561 29.700 0.117 0.000 1.131 102 E HN 0.582 nan 8.360 nan 0.000 0.411 103 L N 6.679 127.924 121.223 0.036 0.000 2.268 103 L HA 0.246 4.584 4.340 -0.002 0.000 0.289 103 L C -0.141 176.733 176.870 0.007 0.000 1.064 103 L CA 0.258 55.111 54.840 0.022 0.000 0.824 103 L CB 0.471 42.518 42.059 -0.020 0.000 1.202 103 L HN 0.818 nan 8.230 nan 0.000 0.433 104 L N 4.428 125.663 121.223 0.020 0.000 2.162 104 L HA 0.167 4.505 4.340 -0.002 0.000 0.205 104 L C 0.603 177.463 176.870 -0.017 0.000 1.086 104 L CA 0.504 55.351 54.840 0.011 0.000 0.778 104 L CB -0.421 41.651 42.059 0.021 0.000 0.928 104 L HN 0.708 nan 8.230 nan 0.000 0.446 105 K N -0.773 119.607 120.400 -0.033 0.000 2.711 105 K HA 0.527 4.846 4.320 -0.002 0.000 0.294 105 K C -1.598 174.959 176.600 -0.071 0.000 1.037 105 K CA -0.844 55.413 56.287 -0.049 0.000 0.858 105 K CB 1.240 33.716 32.500 -0.041 0.000 1.521 105 K HN -0.165 nan 8.250 nan 0.000 0.386 106 L N 1.222 122.400 121.223 -0.074 0.000 2.362 106 L HA 0.542 4.880 4.340 -0.002 0.000 0.275 106 L C -0.663 176.163 176.870 -0.072 0.000 0.998 106 L CA -0.600 54.187 54.840 -0.088 0.000 0.820 106 L CB 2.010 44.020 42.059 -0.082 0.000 1.270 106 L HN 0.730 nan 8.230 nan 0.000 0.415 107 E N 0.000 120.150 120.200 -0.084 0.000 2.725 107 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 107 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 107 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440