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 1qvg_1_P DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 S N -1.031 114.667 115.700 -0.003 0.000 2.522 2 S HA 0.314 4.784 4.470 -0.000 0.000 0.227 2 S C 0.663 175.261 174.600 -0.002 0.000 0.986 2 S CA 0.876 59.074 58.200 -0.003 0.000 0.929 2 S CB -0.356 62.842 63.200 -0.003 0.000 0.769 2 S HN 0.799 nan 8.310 nan 0.000 0.529 3 S N 0.086 115.785 115.700 -0.002 0.000 2.615 3 S HA 0.567 5.037 4.470 -0.000 0.000 0.269 3 S C -1.029 173.571 174.600 0.000 0.000 1.161 3 S CA -0.973 57.226 58.200 -0.002 0.000 0.817 3 S CB 1.092 64.289 63.200 -0.004 0.000 1.131 3 S HN 0.084 nan 8.310 nan 0.000 0.467 4 N N 0.010 118.712 118.700 0.003 0.000 2.598 4 N HA 0.399 5.139 4.740 -0.000 0.000 0.309 4 N C 0.104 175.622 175.510 0.014 0.000 1.645 4 N CA 0.022 53.078 53.050 0.010 0.000 0.936 4 N CB 0.543 39.038 38.487 0.012 0.000 1.323 4 N HN 0.913 nan 8.380 nan 0.000 0.497 5 G N 0.061 108.861 108.800 0.001 0.000 2.562 5 G HA2 0.250 4.210 3.960 -0.000 0.000 0.275 5 G HA3 0.250 4.210 3.960 -0.000 0.000 0.275 5 G C -1.432 173.452 174.900 -0.026 0.000 1.196 5 G CA -1.071 44.023 45.100 -0.010 0.000 0.908 5 G HN 0.093 nan 8.290 nan 0.000 0.524 6 P HA -0.020 nan 4.420 nan 0.000 0.222 6 P C 1.484 178.647 177.300 -0.229 0.000 1.147 6 P CA 0.768 63.728 63.100 -0.233 0.000 0.790 6 P CB 0.177 31.667 31.700 -0.350 0.000 0.780 7 L N -1.357 119.784 121.223 -0.136 0.000 2.607 7 L HA 0.114 4.454 4.340 -0.000 0.000 0.228 7 L C 1.139 177.970 176.870 -0.064 0.000 1.123 7 L CA -0.117 54.658 54.840 -0.107 0.000 0.890 7 L CB -0.564 41.441 42.059 -0.089 0.000 1.103 7 L HN 0.027 nan 8.230 nan 0.000 0.468 8 E N 2.236 122.408 120.200 -0.047 0.000 2.585 8 E HA -0.053 4.297 4.350 -0.000 0.000 0.252 8 E C 0.848 177.435 176.600 -0.022 0.000 0.981 8 E CA 0.986 57.371 56.400 -0.026 0.000 0.943 8 E CB 0.560 30.253 29.700 -0.012 0.000 0.923 8 E HN 0.400 nan 8.360 nan 0.000 0.486 9 G N 3.926 112.715 108.800 -0.019 0.000 2.246 9 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.273 9 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.273 9 G C 0.563 175.452 174.900 -0.018 0.000 1.055 9 G CA 0.835 45.926 45.100 -0.015 0.000 0.851 9 G HN 0.715 nan 8.290 nan 0.000 0.500 10 T N -3.279 111.258 114.554 -0.028 0.000 3.084 10 T HA 0.335 4.685 4.350 -0.000 0.000 0.270 10 T C 1.703 176.386 174.700 -0.028 0.000 1.008 10 T CA 0.665 62.746 62.100 -0.032 0.000 0.900 10 T CB 0.379 69.213 68.868 -0.055 0.000 1.084 10 T HN 0.367 nan 8.240 nan 0.000 0.538 11 R N 1.540 122.027 120.500 -0.022 0.000 2.113 11 R HA -0.112 4.228 4.340 -0.000 0.000 0.244 11 R C 2.282 178.573 176.300 -0.015 0.000 1.142 11 R CA 2.253 58.342 56.100 -0.019 0.000 0.953 11 R CB -1.113 29.179 30.300 -0.014 0.000 0.860 11 R HN 0.522 nan 8.270 nan 0.000 0.438 12 G N 1.562 110.355 108.800 -0.011 0.000 2.505 12 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.214 12 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.214 12 G C 1.315 176.212 174.900 -0.005 0.000 1.237 12 G CA 1.156 46.253 45.100 -0.006 0.000 0.802 12 G HN 0.527 nan 8.290 nan 0.000 0.549 13 K N 0.231 120.629 120.400 -0.003 0.000 2.281 13 K HA 0.078 4.398 4.320 -0.000 0.000 0.203 13 K C 1.516 178.110 176.600 -0.010 0.000 1.046 13 K CA 0.956 57.244 56.287 0.001 0.000 0.938 13 K CB -0.276 32.230 32.500 0.010 0.000 0.737 13 K HN 0.354 nan 8.250 nan 0.000 0.458 14 L N 1.014 122.222 121.223 -0.024 0.000 2.984 14 L HA 0.293 4.633 4.340 -0.000 0.000 0.246 14 L C 0.019 176.874 176.870 -0.024 0.000 1.268 14 L CA -0.470 54.348 54.840 -0.036 0.000 1.054 14 L CB 0.106 42.129 42.059 -0.060 0.000 1.393 14 L HN 0.164 nan 8.230 nan 0.000 0.532 15 K N 0.395 120.787 120.400 -0.013 0.000 2.443 15 K HA 0.406 4.726 4.320 -0.000 0.000 0.251 15 K C -0.954 175.646 176.600 -0.001 0.000 0.972 15 K CA -0.666 55.617 56.287 -0.008 0.000 0.833 15 K CB 2.322 34.818 32.500 -0.008 0.000 1.317 15 K HN -0.005 nan 8.250 nan 0.000 0.441 16 N N 1.348 120.048 118.700 0.000 0.000 2.417 16 N HA 0.203 4.943 4.740 -0.000 0.000 0.300 16 N C -1.303 174.209 175.510 0.003 0.000 1.102 16 N CA -0.771 52.281 53.050 0.004 0.000 0.886 16 N CB 1.327 39.817 38.487 0.005 0.000 1.203 16 N HN 0.259 nan 8.380 nan 0.000 0.496 17 K N 2.042 122.444 120.400 0.004 0.000 2.401 17 K HA 0.111 4.431 4.320 -0.000 0.000 0.278 17 K C -1.687 174.915 176.600 0.002 0.000 1.018 17 K CA -1.426 54.863 56.287 0.003 0.000 0.981 17 K CB 0.638 33.140 32.500 0.004 0.000 0.933 17 K HN 0.285 nan 8.250 nan 0.000 0.477 18 P HA -0.269 nan 4.420 nan 0.000 0.220 18 P C 0.432 177.733 177.300 0.002 0.000 1.155 18 P CA 1.617 64.718 63.100 0.001 0.000 0.880 18 P CB 0.207 31.907 31.700 0.001 0.000 0.790 19 R N -1.125 119.376 120.500 0.002 0.000 2.236 19 R HA -0.023 4.317 4.340 -0.000 0.000 0.208 19 R C 0.932 177.234 176.300 0.003 0.000 1.036 19 R CA 0.865 56.967 56.100 0.002 0.000 1.001 19 R CB -0.225 30.077 30.300 0.003 0.000 0.896 19 R HN 0.283 nan 8.270 nan 0.000 0.464 20 D N 0.338 120.741 120.400 0.004 0.000 2.340 20 D HA -0.029 4.611 4.640 -0.000 0.000 0.217 20 D C 0.452 176.755 176.300 0.005 0.000 1.081 20 D CA 0.001 54.004 54.000 0.005 0.000 0.842 20 D CB 0.263 41.067 40.800 0.008 0.000 0.934 20 D HN 0.067 nan 8.370 nan 0.000 0.511 21 R N 1.194 121.696 120.500 0.003 0.000 2.861 21 R HA 0.233 4.573 4.340 -0.000 0.000 0.268 21 R C 0.524 176.825 176.300 0.002 0.000 1.027 21 R CA 0.950 57.052 56.100 0.002 0.000 1.163 21 R CB 0.218 30.519 30.300 0.001 0.000 1.060 21 R HN 0.191 nan 8.270 nan 0.000 0.483 22 G N 1.238 110.039 108.800 0.002 0.000 2.728 22 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.686 22 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.686 22 G C -0.496 174.405 174.900 0.001 0.000 1.337 22 G CA -0.242 44.859 45.100 0.001 0.000 0.861 22 G HN 0.748 nan 8.290 nan 0.000 0.597 23 T N 1.975 116.530 114.554 0.001 0.000 2.647 23 T HA 0.225 4.575 4.350 -0.000 0.000 0.238 23 T C 1.220 175.919 174.700 -0.002 0.000 1.019 23 T CA 1.119 63.219 62.100 -0.000 0.000 1.151 23 T CB 0.025 68.893 68.868 -0.000 0.000 1.026 23 T HN 1.108 nan 8.240 nan 0.000 0.463 24 S N 4.473 120.170 115.700 -0.005 0.000 2.632 24 S HA 0.392 4.862 4.470 -0.000 0.000 0.271 24 S C -1.979 172.617 174.600 -0.007 0.000 1.260 24 S CA -1.238 56.958 58.200 -0.006 0.000 1.010 24 S CB 0.522 63.714 63.200 -0.013 0.000 0.965 24 S HN 0.508 nan 8.310 nan 0.000 0.534 25 P HA 0.187 nan 4.420 nan 0.000 0.268 25 P C -2.015 175.281 177.300 -0.005 0.000 1.204 25 P CA -0.926 62.172 63.100 -0.003 0.000 0.768 25 P CB 0.022 31.721 31.700 -0.000 0.000 0.842 26 P HA -0.136 nan 4.420 nan 0.000 0.222 26 P C 1.555 178.853 177.300 -0.003 0.000 1.153 26 P CA 0.727 63.825 63.100 -0.004 0.000 0.798 26 P CB 0.116 31.815 31.700 -0.002 0.000 0.796 27 Q N 1.286 121.083 119.800 -0.005 0.000 2.082 27 Q HA -0.267 4.073 4.340 -0.000 0.000 0.211 27 Q C 2.266 178.261 176.000 -0.009 0.000 1.002 27 Q CA 2.484 58.282 55.803 -0.009 0.000 0.868 27 Q CB -0.469 28.264 28.738 -0.009 0.000 0.931 27 Q HN 0.261 nan 8.270 nan 0.000 0.414 28 R N -0.985 119.515 120.500 -0.000 0.000 2.153 28 R HA 0.128 4.468 4.340 -0.000 0.000 0.218 28 R C 1.896 178.212 176.300 0.028 0.000 1.072 28 R CA 1.005 57.113 56.100 0.014 0.000 0.990 28 R CB -0.441 29.877 30.300 0.029 0.000 0.889 28 R HN 0.212 nan 8.270 nan 0.000 0.452 29 A N 1.159 123.986 122.820 0.011 0.000 2.239 29 A HA 0.100 4.420 4.320 -0.000 0.000 0.209 29 A C 1.594 179.208 177.584 0.050 0.000 1.171 29 A CA 0.652 52.699 52.037 0.017 0.000 0.768 29 A CB 0.155 19.150 19.000 -0.009 0.000 0.790 29 A HN 0.203 nan 8.150 nan 0.000 0.478 30 V N -0.787 119.148 119.914 0.035 0.000 3.477 30 V HA 0.080 4.200 4.120 -0.000 0.000 0.297 30 V C 0.562 176.662 176.094 0.011 0.000 1.433 30 V CA 0.020 62.342 62.300 0.035 0.000 1.052 30 V CB -0.206 31.623 31.823 0.011 0.000 0.895 30 V HN 0.491 nan 8.190 nan 0.000 0.438 31 E N 2.234 122.411 120.200 -0.039 0.000 2.534 31 E HA -0.064 4.286 4.350 -0.000 0.000 0.264 31 E C -0.027 176.410 176.600 -0.273 0.000 0.981 31 E CA 0.685 56.948 56.400 -0.227 0.000 0.948 31 E CB 0.312 29.793 29.700 -0.365 0.000 0.934 31 E HN 0.302 nan 8.360 nan 0.000 0.459 32 E N 3.398 123.381 120.200 -0.361 0.000 2.145 32 E HA 0.257 4.607 4.350 -0.000 0.000 0.270 32 E C -0.819 175.580 176.600 -0.334 0.000 0.906 32 E CA -0.406 55.916 56.400 -0.131 0.000 0.761 32 E CB 0.606 30.289 29.700 -0.027 0.000 1.116 32 E HN 0.330 nan 8.360 nan 0.000 0.408 33 F N 0.981 121.046 119.950 0.191 0.000 2.483 33 F HA 0.346 4.872 4.527 -0.000 0.000 0.329 33 F C 0.831 176.743 175.800 0.187 0.000 1.064 33 F CA -0.778 57.243 58.000 0.035 0.000 0.986 33 F CB 1.341 40.165 39.000 -0.293 0.000 1.218 33 F HN 0.114 nan 8.300 nan 0.000 0.484 34 D N 0.305 120.874 120.400 0.283 0.000 2.252 34 D HA 0.193 4.833 4.640 -0.000 0.000 0.245 34 D C -1.077 175.319 176.300 0.161 0.000 1.009 34 D CA -0.519 53.596 54.000 0.192 0.000 0.870 34 D CB 1.457 42.322 40.800 0.108 0.000 1.251 34 D HN 0.371 nan 8.370 nan 0.000 0.460 35 D N -0.052 120.425 120.400 0.129 0.000 2.525 35 D HA 0.316 4.956 4.640 -0.000 0.000 0.235 35 D C 1.549 177.880 176.300 0.051 0.000 1.137 35 D CA 1.080 55.131 54.000 0.086 0.000 0.868 35 D CB 0.592 41.429 40.800 0.062 0.000 1.180 35 D HN 0.681 nan 8.370 nan 0.000 0.465 36 G N 1.837 110.653 108.800 0.026 0.000 2.279 36 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.223 36 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.223 36 G C 0.241 175.138 174.900 -0.005 0.000 1.015 36 G CA -0.238 44.866 45.100 0.007 0.000 0.621 36 G HN 0.540 nan 8.290 nan 0.000 0.506 37 E N 1.568 121.774 120.200 0.009 0.000 2.384 37 E HA 0.303 4.653 4.350 -0.000 0.000 0.266 37 E C 0.051 176.601 176.600 -0.084 0.000 1.012 37 E CA -0.005 56.391 56.400 -0.007 0.000 0.901 37 E CB 0.518 30.256 29.700 0.063 0.000 0.967 37 E HN 0.070 nan 8.360 nan 0.000 0.435 38 K N 2.173 122.511 120.400 -0.104 0.000 2.234 38 K HA 0.255 4.575 4.320 -0.000 0.000 0.282 38 K C -0.318 176.120 176.600 -0.271 0.000 1.039 38 K CA -0.335 55.845 56.287 -0.178 0.000 0.928 38 K CB 1.131 33.532 32.500 -0.166 0.000 1.039 38 K HN 0.373 nan 8.250 nan 0.000 0.470 39 V N -0.099 119.606 119.914 -0.349 0.000 2.841 39 V HA 0.448 4.568 4.120 -0.000 0.000 0.310 39 V C -0.755 175.117 176.094 -0.369 0.000 1.090 39 V CA -1.094 60.953 62.300 -0.422 0.000 0.930 39 V CB 1.547 33.026 31.823 -0.573 0.000 1.014 39 V HN 0.759 nan 8.190 nan 0.000 0.425 40 H N 3.626 122.626 119.070 -0.117 0.000 2.527 40 H HA 0.664 5.220 4.556 -0.000 0.000 0.321 40 H C -0.775 174.524 175.328 -0.047 0.000 1.087 40 H CA -0.424 55.585 56.048 -0.066 0.000 1.337 40 H CB 1.594 31.347 29.762 -0.015 0.000 1.440 40 H HN 0.544 nan 8.280 nan 0.000 0.490 41 L N 3.925 125.189 121.223 0.068 0.000 2.260 41 L HA 0.299 4.639 4.340 -0.000 0.000 0.289 41 L C -0.177 176.872 176.870 0.299 0.000 1.057 41 L CA -0.165 54.724 54.840 0.082 0.000 0.811 41 L CB 0.512 42.353 42.059 -0.363 0.000 1.184 41 L HN 0.506 nan 8.230 nan 0.000 0.429 42 K N 4.245 124.907 120.400 0.438 0.000 2.615 42 K HA 0.492 4.812 4.320 -0.000 0.000 0.249 42 K C -1.048 175.740 176.600 0.313 0.000 0.977 42 K CA -0.312 56.192 56.287 0.361 0.000 0.833 42 K CB 0.846 33.465 32.500 0.200 0.000 1.208 42 K HN 0.407 nan 8.250 nan 0.000 0.443 43 I N 2.571 123.212 120.570 0.119 0.000 2.692 43 I HA 0.057 4.227 4.170 -0.000 0.000 0.284 43 I C 0.210 176.420 176.117 0.155 0.000 1.159 43 I CA 0.111 61.374 61.300 -0.061 0.000 1.423 43 I CB 0.623 38.368 38.000 -0.426 0.000 1.380 43 I HN 0.606 nan 8.210 nan 0.000 0.580 44 D N 8.449 129.061 120.400 0.353 0.000 2.396 44 D HA 0.222 4.862 4.640 -0.000 0.000 0.225 44 D C -1.721 174.644 176.300 0.109 0.000 1.121 44 D CA -2.226 51.868 54.000 0.156 0.000 0.853 44 D CB 1.683 42.515 40.800 0.054 0.000 1.043 44 D HN 0.154 nan 8.370 nan 0.000 0.500 45 P HA -0.125 nan 4.420 nan 0.000 0.218 45 P C 1.020 178.334 177.300 0.023 0.000 1.146 45 P CA 0.981 64.092 63.100 0.018 0.000 0.820 45 P CB 0.401 32.106 31.700 0.007 0.000 0.778 46 S N -1.523 114.193 115.700 0.027 0.000 2.436 46 S HA 0.009 4.479 4.470 -0.000 0.000 0.228 46 S C 0.879 175.493 174.600 0.022 0.000 1.014 46 S CA 0.465 58.676 58.200 0.017 0.000 0.950 46 S CB -0.225 62.979 63.200 0.008 0.000 0.784 46 S HN -0.054 nan 8.310 nan 0.000 0.504 47 V N 3.636 123.576 119.914 0.044 0.000 2.304 47 V HA 0.210 4.330 4.120 -0.000 0.000 0.269 47 V C -1.812 174.355 176.094 0.121 0.000 1.036 47 V CA -1.550 60.782 62.300 0.052 0.000 0.840 47 V CB 0.961 32.757 31.823 -0.044 0.000 1.036 47 V HN 0.125 nan 8.190 nan 0.000 0.466 48 P HA -0.064 nan 4.420 nan 0.000 0.215 48 P C 0.458 177.790 177.300 0.054 0.000 1.157 48 P CA 1.143 64.267 63.100 0.041 0.000 0.863 48 P CB 0.240 31.953 31.700 0.021 0.000 0.787 49 N N -1.467 117.284 118.700 0.086 0.000 2.448 49 N HA 0.258 4.997 4.740 -0.000 0.000 0.274 49 N C 1.299 176.924 175.510 0.191 0.000 1.239 49 N CA 0.514 53.620 53.050 0.094 0.000 0.982 49 N CB -0.156 38.374 38.487 0.072 0.000 1.199 49 N HN 0.101 nan 8.380 nan 0.000 0.576 50 G N -0.236 108.654 108.800 0.151 0.000 2.175 50 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.265 50 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.265 50 G C 0.307 175.298 174.900 0.151 0.000 0.979 50 G CA 0.385 45.617 45.100 0.220 0.000 0.663 50 G HN 0.533 nan 8.290 nan 0.000 0.533 51 R N -0.681 119.756 120.500 -0.105 0.000 2.738 51 R HA 0.577 4.917 4.340 -0.000 0.000 0.275 51 R C 0.632 176.817 176.300 -0.192 0.000 1.121 51 R CA 0.651 56.459 56.100 -0.486 0.000 1.207 51 R CB 0.146 30.158 30.300 -0.479 0.000 1.141 51 R HN 0.497 nan 8.270 nan 0.000 0.571 52 F N -2.739 117.162 119.950 -0.081 0.000 2.664 52 F HA 0.332 4.859 4.527 -0.000 0.000 0.329 52 F C -0.003 175.855 175.800 0.097 0.000 1.090 52 F CA -1.467 56.580 58.000 0.079 0.000 0.978 52 F CB 0.258 39.352 39.000 0.155 0.000 1.378 52 F HN 0.277 nan 8.300 nan 0.000 0.495 53 H N 2.466 121.803 119.070 0.444 0.000 2.975 53 H HA 0.210 4.766 4.556 -0.000 0.000 0.303 53 H C -1.941 173.447 175.328 0.100 0.000 1.023 53 H CA -1.714 54.413 56.048 0.132 0.000 1.473 53 H CB 1.506 31.262 29.762 -0.011 0.000 1.498 53 H HN 0.293 nan 8.280 nan 0.000 0.549 54 P HA -0.250 nan 4.420 nan 0.000 0.220 54 P C 1.512 178.886 177.300 0.123 0.000 1.155 54 P CA 1.840 64.981 63.100 0.069 0.000 0.880 54 P CB 0.120 31.768 31.700 -0.086 0.000 0.790 55 R N -1.841 118.690 120.500 0.052 0.000 2.174 55 R HA -0.175 4.165 4.340 -0.000 0.000 0.253 55 R C 1.419 177.594 176.300 -0.209 0.000 1.165 55 R CA 1.366 57.322 56.100 -0.240 0.000 0.984 55 R CB -0.706 29.213 30.300 -0.634 0.000 0.873 55 R HN 0.270 nan 8.270 nan 0.000 0.456 56 F N 0.178 120.224 119.950 0.160 0.000 2.773 56 F HA 0.141 4.668 4.527 0.000 0.000 0.304 56 F C 0.312 176.102 175.800 -0.016 0.000 1.129 56 F CA -0.884 57.101 58.000 -0.025 0.000 1.378 56 F CB -0.388 38.476 39.000 -0.226 0.000 1.095 56 F HN -0.221 nan 8.300 nan 0.000 0.565 57 D N 0.077 120.689 120.400 0.353 0.000 2.417 57 D HA 0.393 5.033 4.640 -0.000 0.000 0.250 57 D C 1.220 177.625 176.300 0.174 0.000 1.166 57 D CA 1.591 55.805 54.000 0.358 0.000 0.881 57 D CB 0.720 41.690 40.800 0.284 0.000 1.164 57 D HN 0.390 nan 8.370 nan 0.000 0.467 58 G N 2.849 111.728 108.800 0.133 0.000 2.307 58 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.210 58 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.210 58 G C 0.379 175.317 174.900 0.063 0.000 1.005 58 G CA -0.436 44.713 45.100 0.081 0.000 0.634 58 G HN 0.513 nan 8.290 nan 0.000 0.496 59 Q N 1.066 120.887 119.800 0.036 0.000 2.432 59 Q HA 0.452 4.792 4.340 -0.000 0.000 0.264 59 Q C -0.330 175.665 176.000 -0.008 0.000 1.035 59 Q CA 1.040 56.838 55.803 -0.008 0.000 0.908 59 Q CB 0.698 29.386 28.738 -0.083 0.000 1.280 59 Q HN 0.333 nan 8.270 nan 0.000 0.455 60 T N 1.503 116.044 114.554 -0.023 0.000 2.963 60 T HA 0.519 4.869 4.350 -0.000 0.000 0.328 60 T C 0.053 174.679 174.700 -0.123 0.000 1.048 60 T CA -0.549 61.516 62.100 -0.058 0.000 1.033 60 T CB 1.156 70.028 68.868 0.006 0.000 1.010 60 T HN 0.633 nan 8.240 nan 0.000 0.469 61 G N 1.335 110.032 108.800 -0.172 0.000 2.702 61 G HA2 0.668 4.628 3.960 -0.000 0.000 0.254 61 G HA3 0.668 4.628 3.960 -0.000 0.000 0.254 61 G C -0.814 173.989 174.900 -0.162 0.000 1.380 61 G CA -0.614 44.387 45.100 -0.166 0.000 1.042 61 G HN 0.506 nan 8.290 nan 0.000 0.557 62 T N 0.364 114.836 114.554 -0.136 0.000 2.847 62 T HA 0.380 4.730 4.350 -0.000 0.000 0.291 62 T C -0.091 174.554 174.700 -0.092 0.000 0.998 62 T CA -0.226 61.808 62.100 -0.111 0.000 0.967 62 T CB 1.516 70.338 68.868 -0.077 0.000 0.954 62 T HN 0.329 nan 8.240 nan 0.000 0.441 63 V N 4.623 124.479 119.914 -0.096 0.000 2.557 63 V HA 0.083 4.203 4.120 -0.000 0.000 0.301 63 V C 0.350 176.458 176.094 0.023 0.000 1.026 63 V CA 0.576 62.856 62.300 -0.034 0.000 1.137 63 V CB 0.180 31.994 31.823 -0.016 0.000 0.917 63 V HN 0.763 nan 8.190 nan 0.000 0.484 64 E N 4.322 124.548 120.200 0.042 0.000 2.621 64 E HA 0.481 4.831 4.350 -0.000 0.000 0.263 64 E C 0.319 176.949 176.600 0.050 0.000 1.033 64 E CA 0.355 56.776 56.400 0.035 0.000 0.778 64 E CB 1.422 31.124 29.700 0.003 0.000 1.426 64 E HN 1.016 nan 8.360 nan 0.000 0.394 65 G N 3.120 111.960 108.800 0.066 0.000 2.860 65 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.553 65 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.553 65 G C -0.343 174.581 174.900 0.040 0.000 1.439 65 G CA 0.029 45.153 45.100 0.040 0.000 0.879 65 G HN 0.491 nan 8.290 nan 0.000 0.545 66 K N -1.305 119.075 120.400 -0.034 0.000 2.399 66 K HA 0.824 5.144 4.320 -0.000 0.000 0.260 66 K C -0.597 175.964 176.600 -0.065 0.000 1.049 66 K CA -1.071 55.158 56.287 -0.097 0.000 0.890 66 K CB 1.898 34.182 32.500 -0.359 0.000 1.430 66 K HN 0.694 nan 8.250 nan 0.000 0.459 67 Q N 0.248 120.012 119.800 -0.060 0.000 2.589 67 Q HA 0.375 4.715 4.340 -0.000 0.000 0.245 67 Q C -0.296 175.685 176.000 -0.031 0.000 0.931 67 Q CA 0.283 56.068 55.803 -0.029 0.000 0.730 67 Q CB 1.207 29.946 28.738 0.001 0.000 1.315 67 Q HN 0.983 nan 8.270 nan 0.000 0.469 68 G N 3.030 111.805 108.800 -0.041 0.000 2.512 68 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.254 68 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.254 68 G C 0.168 175.029 174.900 -0.065 0.000 1.199 68 G CA 0.200 45.280 45.100 -0.033 0.000 0.941 68 G HN 0.649 nan 8.290 nan 0.000 0.569 69 D N 1.292 121.667 120.400 -0.042 0.000 2.194 69 D HA 0.298 4.938 4.640 -0.000 0.000 0.204 69 D C 1.900 178.155 176.300 -0.076 0.000 0.964 69 D CA 1.233 55.198 54.000 -0.059 0.000 0.846 69 D CB -0.505 40.295 40.800 0.001 0.000 0.962 69 D HN 0.929 nan 8.370 nan 0.000 0.490 70 A N 0.240 123.063 122.820 0.005 0.000 2.492 70 A HA 0.155 4.475 4.320 -0.000 0.000 0.236 70 A C -0.450 177.152 177.584 0.031 0.000 1.078 70 A CA 0.237 52.329 52.037 0.092 0.000 0.773 70 A CB -0.025 19.040 19.000 0.108 0.000 1.023 70 A HN 0.026 nan 8.150 nan 0.000 0.504 71 Y N -0.167 120.179 120.300 0.077 0.000 2.534 71 Y HA 0.463 5.013 4.550 -0.000 0.000 0.329 71 Y C 0.579 176.494 175.900 0.025 0.000 1.154 71 Y CA -0.276 57.855 58.100 0.052 0.000 1.192 71 Y CB 1.661 40.148 38.460 0.044 0.000 1.275 71 Y HN 0.520 nan 8.280 nan 0.000 0.491 72 K N 1.865 122.371 120.400 0.177 0.000 2.449 72 K HA 0.501 4.821 4.320 -0.000 0.000 0.257 72 K C -1.624 175.000 176.600 0.039 0.000 0.989 72 K CA -0.475 55.856 56.287 0.075 0.000 0.916 72 K CB 1.322 33.846 32.500 0.040 0.000 1.136 72 K HN 0.303 nan 8.250 nan 0.000 0.439 73 V N 2.891 122.794 119.914 -0.019 0.000 2.398 73 V HA 0.161 4.281 4.120 -0.000 0.000 0.286 73 V C -0.097 175.922 176.094 -0.125 0.000 1.026 73 V CA -0.953 61.294 62.300 -0.089 0.000 0.868 73 V CB 1.461 33.193 31.823 -0.152 0.000 0.982 73 V HN 0.616 nan 8.190 nan 0.000 0.443 74 D N 4.836 125.168 120.400 -0.114 0.000 2.304 74 D HA 0.594 5.234 4.640 -0.000 0.000 0.250 74 D C -0.043 176.161 176.300 -0.161 0.000 1.107 74 D CA 0.222 54.147 54.000 -0.126 0.000 0.885 74 D CB 1.872 42.619 40.800 -0.089 0.000 1.192 74 D HN 0.607 nan 8.370 nan 0.000 0.436 75 I N -2.295 118.155 120.570 -0.199 0.000 3.264 75 I HA 0.634 4.804 4.170 -0.000 0.000 0.315 75 I C -1.125 174.888 176.117 -0.174 0.000 1.154 75 I CA -1.142 60.033 61.300 -0.208 0.000 0.962 75 I CB 2.146 39.959 38.000 -0.311 0.000 1.265 75 I HN -0.051 nan 8.210 nan 0.000 0.463 76 V N 1.943 121.778 119.914 -0.133 0.000 2.409 76 V HA 0.312 4.432 4.120 -0.000 0.000 0.290 76 V C -1.056 174.999 176.094 -0.065 0.000 1.017 76 V CA -0.201 62.044 62.300 -0.091 0.000 0.841 76 V CB 1.231 33.018 31.823 -0.059 0.000 1.003 76 V HN 0.731 nan 8.190 nan 0.000 0.426 77 D N 4.165 124.534 120.400 -0.051 0.000 2.393 77 D HA 0.489 5.129 4.640 -0.000 0.000 0.232 77 D C 0.981 177.293 176.300 0.020 0.000 1.192 77 D CA 1.616 55.630 54.000 0.023 0.000 0.882 77 D CB 1.053 41.905 40.800 0.086 0.000 1.038 77 D HN 0.798 nan 8.370 nan 0.000 0.499 78 G N 3.904 112.716 108.800 0.019 0.000 2.601 78 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.306 78 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.306 78 G C 0.933 175.832 174.900 -0.001 0.000 1.172 78 G CA 0.337 45.443 45.100 0.011 0.000 0.966 78 G HN 0.774 nan 8.290 nan 0.000 0.542 79 G N 0.529 109.328 108.800 -0.002 0.000 3.159 79 G HA2 0.476 4.436 3.960 -0.000 0.000 0.232 79 G HA3 0.476 4.436 3.960 -0.000 0.000 0.232 79 G C 0.491 175.383 174.900 -0.013 0.000 1.116 79 G CA 1.132 46.227 45.100 -0.008 0.000 0.767 79 G HN 0.687 nan 8.290 nan 0.000 0.547 80 K N 1.127 121.519 120.400 -0.013 0.000 2.159 80 K HA 0.354 4.674 4.320 -0.000 0.000 0.266 80 K C -0.700 175.877 176.600 -0.039 0.000 0.975 80 K CA -0.520 55.755 56.287 -0.020 0.000 0.865 80 K CB 1.313 33.806 32.500 -0.010 0.000 1.087 80 K HN 0.062 nan 8.250 nan 0.000 0.446 81 E N 3.184 123.358 120.200 -0.044 0.000 2.289 81 E HA 0.137 4.487 4.350 -0.000 0.000 0.278 81 E C -1.086 175.465 176.600 -0.082 0.000 1.032 81 E CA -0.080 56.282 56.400 -0.064 0.000 0.854 81 E CB 0.900 30.570 29.700 -0.049 0.000 1.046 81 E HN 0.355 nan 8.360 nan 0.000 0.409 82 K N 1.715 122.038 120.400 -0.127 0.000 2.477 82 K HA 0.393 4.713 4.320 -0.000 0.000 0.255 82 K C -1.302 175.194 176.600 -0.173 0.000 0.952 82 K CA -0.814 55.378 56.287 -0.158 0.000 0.826 82 K CB 2.349 34.700 32.500 -0.248 0.000 1.331 82 K HN 0.324 nan 8.250 nan 0.000 0.437 83 T N 2.104 116.574 114.554 -0.139 0.000 2.779 83 T HA 0.498 4.848 4.350 -0.000 0.000 0.280 83 T C -0.294 174.331 174.700 -0.124 0.000 0.987 83 T CA -0.522 61.510 62.100 -0.114 0.000 0.966 83 T CB 0.360 69.192 68.868 -0.059 0.000 0.933 83 T HN 0.303 nan 8.240 nan 0.000 0.442 84 I N 4.058 124.544 120.570 -0.141 0.000 2.406 84 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 84 I C -0.244 175.873 176.117 -0.001 0.000 0.999 84 I CA -1.031 60.207 61.300 -0.104 0.000 1.124 84 I CB 1.657 39.517 38.000 -0.235 0.000 1.289 84 I HN 0.395 nan 8.210 nan 0.000 0.441 85 I N 7.430 128.041 120.570 0.068 0.000 2.294 85 I HA 0.259 4.429 4.170 -0.000 0.000 0.295 85 I C -0.077 176.145 176.117 0.175 0.000 1.098 85 I CA -0.044 61.321 61.300 0.109 0.000 1.277 85 I CB 0.672 38.730 38.000 0.097 0.000 1.434 85 I HN 0.232 nan 8.210 nan 0.000 0.498 86 V N 6.684 126.722 119.914 0.205 0.000 2.841 86 V HA 0.605 4.724 4.120 -0.000 0.000 0.310 86 V C 0.176 176.455 176.094 0.308 0.000 1.090 86 V CA -0.330 62.145 62.300 0.291 0.000 0.930 86 V CB 2.566 34.610 31.823 0.369 0.000 1.014 86 V HN 0.862 nan 8.190 nan 0.000 0.425 87 T N 3.382 118.139 114.554 0.339 0.000 2.899 87 T HA 0.613 4.963 4.350 -0.000 0.000 0.284 87 T C 1.352 176.221 174.700 0.282 0.000 1.004 87 T CA 0.129 62.420 62.100 0.319 0.000 1.043 87 T CB 1.548 70.556 68.868 0.234 0.000 1.013 87 T HN 1.450 nan 8.240 nan 0.000 0.518 88 A N 1.510 124.518 122.820 0.313 0.000 1.948 88 A HA 0.067 4.387 4.320 -0.000 0.000 0.220 88 A C 2.662 180.326 177.584 0.134 0.000 1.177 88 A CA 2.049 54.254 52.037 0.280 0.000 0.636 88 A CB -1.633 17.604 19.000 0.394 0.000 0.815 88 A HN 1.381 nan 8.150 nan 0.000 0.449 89 A N -1.026 121.792 122.820 -0.005 0.000 2.009 89 A HA -0.244 4.076 4.320 -0.000 0.000 0.222 89 A C 1.640 179.044 177.584 -0.299 0.000 1.175 89 A CA 1.787 53.695 52.037 -0.216 0.000 0.651 89 A CB -0.816 17.928 19.000 -0.427 0.000 0.815 89 A HN 0.722 nan 8.150 nan 0.000 0.459 90 H N -1.771 117.368 119.070 0.115 0.000 2.487 90 H HA 0.513 5.069 4.556 -0.000 0.000 0.290 90 H C -0.488 174.931 175.328 0.152 0.000 1.081 90 H CA -0.068 56.060 56.048 0.134 0.000 1.116 90 H CB -0.182 29.669 29.762 0.148 0.000 1.560 90 H HN 0.329 nan 8.280 nan 0.000 0.548 91 L N 0.964 122.272 121.223 0.141 0.000 2.371 91 L HA 0.582 4.922 4.340 -0.000 0.000 0.262 91 L C -0.157 176.761 176.870 0.080 0.000 1.006 91 L CA -1.054 53.785 54.840 -0.000 0.000 0.818 91 L CB 2.261 44.102 42.059 -0.363 0.000 1.354 91 L HN -0.087 nan 8.230 nan 0.000 0.415 92 R N 1.197 121.724 120.500 0.045 0.000 2.725 92 R HA 0.498 4.838 4.340 -0.000 0.000 0.277 92 R C -1.038 175.334 176.300 0.120 0.000 0.987 92 R CA -0.961 55.242 56.100 0.171 0.000 0.901 92 R CB 2.254 32.678 30.300 0.208 0.000 1.207 92 R HN 0.567 nan 8.270 nan 0.000 0.463 93 R N 1.395 122.027 120.500 0.221 0.000 2.438 93 R HA 0.087 4.427 4.340 -0.000 0.000 0.287 93 R C 0.308 176.639 176.300 0.051 0.000 1.077 93 R CA -0.189 55.994 56.100 0.138 0.000 1.034 93 R CB 0.927 31.335 30.300 0.179 0.000 0.993 93 R HN 0.478 nan 8.270 nan 0.000 0.459 94 Q N 2.691 122.415 119.800 -0.127 0.000 2.327 94 Q HA 0.025 4.365 4.340 -0.000 0.000 0.254 94 Q C -0.668 175.354 176.000 0.037 0.000 0.952 94 Q CA 0.011 55.736 55.803 -0.129 0.000 0.884 94 Q CB 0.710 29.243 28.738 -0.342 0.000 1.224 94 Q HN 0.520 nan 8.270 nan 0.000 0.422 95 E N 0.000 120.269 120.200 0.115 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.444 56.400 0.074 0.000 0.976 95 E CB 0.000 29.724 29.700 0.040 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440