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 2nnp_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNVIGRNLL TQIGATLNF 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 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.719 31.700 0.031 0.000 0.726 2 Q N 0.873 120.679 119.800 0.011 0.000 2.333 2 Q HA 0.722 5.061 4.340 -0.002 0.000 0.267 2 Q C -1.310 174.696 176.000 0.009 0.000 1.012 2 Q CA -0.640 55.166 55.803 0.005 0.000 0.824 2 Q CB 1.158 29.902 28.738 0.010 0.000 1.290 2 Q HN 0.417 nan 8.270 nan 0.000 0.449 3 I N 3.796 124.365 120.570 -0.002 0.000 2.389 3 I HA 0.273 4.442 4.170 -0.002 0.000 0.288 3 I C 0.440 176.544 176.117 -0.020 0.000 0.999 3 I CA -0.769 60.531 61.300 -0.000 0.000 1.129 3 I CB 1.859 39.856 38.000 -0.005 0.000 1.288 3 I HN 0.712 nan 8.210 nan 0.000 0.444 4 T N 3.558 118.106 114.554 -0.010 0.000 2.788 4 T HA 0.440 4.789 4.350 -0.002 0.000 0.287 4 T C 0.467 175.101 174.700 -0.111 0.000 1.007 4 T CA -0.506 61.543 62.100 -0.085 0.000 1.005 4 T CB 1.275 70.114 68.868 -0.050 0.000 1.012 4 T HN 0.498 nan 8.240 nan 0.000 0.530 5 L N -0.144 120.917 121.223 -0.271 0.000 3.014 5 L HA 0.323 4.662 4.340 -0.002 0.000 0.263 5 L C 1.225 178.000 176.870 -0.157 0.000 1.207 5 L CA -0.569 54.154 54.840 -0.195 0.000 1.017 5 L CB -0.189 41.743 42.059 -0.212 0.000 1.360 5 L HN 0.781 nan 8.230 nan 0.000 0.560 6 W N 1.210 122.505 121.300 -0.009 0.000 2.374 6 W HA -0.094 4.565 4.660 -0.001 0.000 0.288 6 W C 1.098 177.611 176.519 -0.010 0.000 1.218 6 W CA 0.473 57.812 57.345 -0.010 0.000 1.245 6 W CB 0.127 29.583 29.460 -0.007 0.000 1.126 6 W HN 0.016 nan 8.180 nan 0.000 0.545 7 K N -0.237 120.289 120.400 0.210 0.000 2.352 7 K HA 0.398 4.717 4.320 -0.002 0.000 0.240 7 K C -0.167 176.469 176.600 0.061 0.000 1.017 7 K CA -1.136 55.222 56.287 0.117 0.000 0.851 7 K CB 1.401 33.964 32.500 0.104 0.000 1.261 7 K HN -0.332 nan 8.250 nan 0.000 0.451 8 R N 2.163 122.687 120.500 0.040 0.000 2.538 8 R HA 0.013 4.352 4.340 -0.002 0.000 0.282 8 R C -1.986 174.324 176.300 0.017 0.000 1.009 8 R CA -0.922 55.189 56.100 0.019 0.000 1.063 8 R CB -0.155 30.153 30.300 0.013 0.000 0.945 8 R HN 0.303 nan 8.270 nan 0.000 0.414 9 P HA 0.079 nan 4.420 nan 0.000 0.238 9 P C -0.739 176.563 177.300 0.003 0.000 1.794 9 P CA 0.175 63.276 63.100 0.003 0.000 1.088 9 P CB 0.167 31.861 31.700 -0.010 0.000 1.923 10 L N 3.307 124.535 121.223 0.009 0.000 2.312 10 L HA 0.530 4.869 4.340 -0.002 0.000 0.281 10 L C 0.847 177.723 176.870 0.010 0.000 1.070 10 L CA -0.858 53.987 54.840 0.008 0.000 0.805 10 L CB 1.691 43.755 42.059 0.009 0.000 1.174 10 L HN 0.125 nan 8.230 nan 0.000 0.434 11 V N -0.807 119.112 119.914 0.009 0.000 3.102 11 V HA 0.597 4.716 4.120 -0.002 0.000 0.312 11 V C -0.088 176.013 176.094 0.012 0.000 1.135 11 V CA -0.673 61.635 62.300 0.013 0.000 1.022 11 V CB 1.899 33.731 31.823 0.015 0.000 1.056 11 V HN 0.641 nan 8.190 nan 0.000 0.436 12 T N 4.142 118.705 114.554 0.015 0.000 2.869 12 T HA 0.645 4.995 4.350 -0.002 0.000 0.295 12 T C 0.032 174.741 174.700 0.015 0.000 0.987 12 T CA 0.227 62.334 62.100 0.012 0.000 1.109 12 T CB 0.388 69.264 68.868 0.012 0.000 0.932 12 T HN 0.957 nan 8.240 nan 0.000 0.518 13 I N -0.338 120.237 120.570 0.008 0.000 2.846 13 I HA 0.770 4.940 4.170 -0.002 0.000 0.307 13 I C -0.645 175.473 176.117 0.002 0.000 1.053 13 I CA -1.292 60.013 61.300 0.008 0.000 1.050 13 I CB 2.210 40.212 38.000 0.004 0.000 1.239 13 I HN 0.361 nan 8.210 nan 0.000 0.439 14 K N 5.128 125.529 120.400 0.002 0.000 2.413 14 K HA 0.702 5.021 4.320 -0.002 0.000 0.257 14 K C -1.822 174.772 176.600 -0.010 0.000 0.946 14 K CA -0.685 55.599 56.287 -0.005 0.000 0.823 14 K CB 2.072 34.571 32.500 -0.003 0.000 1.109 14 K HN 0.832 nan 8.250 nan 0.000 0.427 15 I N 2.587 123.145 120.570 -0.021 0.000 2.644 15 I HA 0.342 4.511 4.170 -0.002 0.000 0.291 15 I C 0.306 176.397 176.117 -0.044 0.000 1.180 15 I CA 0.041 61.321 61.300 -0.032 0.000 1.040 15 I CB 1.841 39.817 38.000 -0.040 0.000 1.255 15 I HN 0.877 nan 8.210 nan 0.000 0.422 16 G N 4.548 113.318 108.800 -0.049 0.000 2.258 16 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.274 16 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.274 16 G C 1.053 175.930 174.900 -0.037 0.000 1.021 16 G CA 0.586 45.654 45.100 -0.055 0.000 0.798 16 G HN 2.134 nan 8.290 nan 0.000 0.507 17 G N -2.177 106.607 108.800 -0.026 0.000 2.179 17 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.260 17 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.260 17 G C 0.132 175.020 174.900 -0.019 0.000 0.977 17 G CA 1.107 46.195 45.100 -0.019 0.000 0.641 17 G HN 1.244 nan 8.290 nan 0.000 0.533 18 Q N -0.547 119.239 119.800 -0.023 0.000 2.365 18 Q HA 0.705 5.045 4.340 -0.002 0.000 0.269 18 Q C -0.064 175.926 176.000 -0.017 0.000 1.061 18 Q CA -0.866 54.925 55.803 -0.020 0.000 0.816 18 Q CB 2.154 30.876 28.738 -0.026 0.000 1.325 18 Q HN 0.282 nan 8.270 nan 0.000 0.446 19 L N 2.152 123.368 121.223 -0.012 0.000 2.312 19 L HA 0.525 4.864 4.340 -0.002 0.000 0.281 19 L C -0.168 176.695 176.870 -0.010 0.000 1.070 19 L CA -0.237 54.598 54.840 -0.009 0.000 0.805 19 L CB 0.733 42.789 42.059 -0.005 0.000 1.174 19 L HN 0.466 nan 8.230 nan 0.000 0.434 20 K N 2.062 122.456 120.400 -0.009 0.000 2.509 20 K HA 0.458 4.777 4.320 -0.002 0.000 0.266 20 K C -1.302 175.295 176.600 -0.005 0.000 0.987 20 K CA -1.039 55.242 56.287 -0.009 0.000 0.868 20 K CB 2.479 34.970 32.500 -0.015 0.000 1.421 20 K HN 0.358 nan 8.250 nan 0.000 0.444 21 E N 0.804 121.002 120.200 -0.004 0.000 2.231 21 E HA 0.579 4.928 4.350 -0.002 0.000 0.277 21 E C -0.994 175.604 176.600 -0.003 0.000 0.999 21 E CA -0.525 55.874 56.400 -0.001 0.000 0.827 21 E CB 1.954 31.654 29.700 0.000 0.000 1.101 21 E HN 0.663 nan 8.360 nan 0.000 0.393 22 A N 2.336 125.155 122.820 -0.001 0.000 2.539 22 A HA 0.527 4.846 4.320 -0.002 0.000 0.296 22 A C -1.480 176.102 177.584 -0.003 0.000 1.073 22 A CA -0.725 51.310 52.037 -0.003 0.000 0.700 22 A CB 1.241 20.239 19.000 -0.004 0.000 1.296 22 A HN 0.417 nan 8.150 nan 0.000 0.405 23 L N 1.660 122.880 121.223 -0.005 0.000 2.265 23 L HA 0.512 4.851 4.340 -0.002 0.000 0.288 23 L C -0.666 176.199 176.870 -0.009 0.000 1.058 23 L CA -0.216 54.620 54.840 -0.007 0.000 0.809 23 L CB 0.578 42.632 42.059 -0.009 0.000 1.179 23 L HN 0.583 nan 8.230 nan 0.000 0.429 24 L N 5.163 126.379 121.223 -0.011 0.000 2.385 24 L HA 0.257 4.596 4.340 -0.002 0.000 0.281 24 L C -0.354 176.505 176.870 -0.017 0.000 1.106 24 L CA 0.018 54.849 54.840 -0.015 0.000 0.856 24 L CB 0.280 42.328 42.059 -0.019 0.000 1.186 24 L HN 0.586 nan 8.230 nan 0.000 0.453 25 D N 2.056 122.446 120.400 -0.016 0.000 2.408 25 D HA 0.093 4.732 4.640 -0.002 0.000 0.261 25 D C 1.210 177.500 176.300 -0.017 0.000 1.190 25 D CA -0.339 53.650 54.000 -0.018 0.000 0.910 25 D CB 1.375 42.165 40.800 -0.017 0.000 1.097 25 D HN 0.584 nan 8.370 nan 0.000 0.522 26 T N -0.437 114.106 114.554 -0.017 0.000 3.007 26 T HA -0.013 4.336 4.350 -0.002 0.000 0.270 26 T C 1.660 176.352 174.700 -0.013 0.000 1.107 26 T CA 0.786 62.878 62.100 -0.013 0.000 1.118 26 T CB 0.059 68.921 68.868 -0.009 0.000 0.889 26 T HN 0.287 nan 8.240 nan 0.000 0.506 27 G N 0.534 109.323 108.800 -0.018 0.000 3.088 27 G HA2 0.517 4.477 3.960 -0.002 0.000 0.212 27 G HA3 0.517 4.477 3.960 -0.002 0.000 0.212 27 G C 0.368 175.255 174.900 -0.022 0.000 1.173 27 G CA -0.005 45.083 45.100 -0.021 0.000 0.779 27 G HN 0.814 nan 8.290 nan 0.000 0.540 28 A N 0.329 123.138 122.820 -0.019 0.000 2.271 28 A HA 0.539 4.858 4.320 -0.002 0.000 0.317 28 A C 0.631 178.209 177.584 -0.010 0.000 1.245 28 A CA -0.493 51.533 52.037 -0.018 0.000 0.857 28 A CB 0.929 19.919 19.000 -0.017 0.000 1.175 28 A HN 0.032 nan 8.150 nan 0.000 0.512 29 D N 0.893 121.288 120.400 -0.009 0.000 2.144 29 D HA -0.048 4.591 4.640 -0.002 0.000 0.199 29 D C -0.004 176.300 176.300 0.006 0.000 0.984 29 D CA 1.613 55.613 54.000 0.000 0.000 0.834 29 D CB 0.255 41.058 40.800 0.004 0.000 0.955 29 D HN 0.613 nan 8.370 nan 0.000 0.465 30 D N -0.845 119.558 120.400 0.006 0.000 2.374 30 D HA 0.273 4.912 4.640 -0.002 0.000 0.239 30 D C -0.404 175.902 176.300 0.011 0.000 0.991 30 D CA -0.333 53.675 54.000 0.014 0.000 0.960 30 D CB 1.616 42.428 40.800 0.021 0.000 1.284 30 D HN -0.279 nan 8.370 nan 0.000 0.512 31 T N 0.573 115.138 114.554 0.018 0.000 2.749 31 T HA 0.443 4.792 4.350 -0.002 0.000 0.287 31 T C -0.219 174.492 174.700 0.019 0.000 0.970 31 T CA -0.490 61.619 62.100 0.015 0.000 0.980 31 T CB 0.800 69.679 68.868 0.017 0.000 0.924 31 T HN 0.033 nan 8.240 nan 0.000 0.456 32 V N 5.671 125.590 119.914 0.009 0.000 2.443 32 V HA 0.491 4.611 4.120 -0.002 0.000 0.293 32 V C -0.438 175.655 176.094 -0.002 0.000 1.021 32 V CA -0.933 61.372 62.300 0.008 0.000 0.848 32 V CB 1.367 33.191 31.823 0.002 0.000 0.998 32 V HN 0.730 nan 8.190 nan 0.000 0.424 33 I N 2.906 123.474 120.570 -0.004 0.000 2.441 33 I HA 0.462 4.631 4.170 -0.002 0.000 0.295 33 I C 0.626 176.728 176.117 -0.024 0.000 0.994 33 I CA -0.659 60.630 61.300 -0.019 0.000 1.144 33 I CB 1.952 39.933 38.000 -0.031 0.000 1.314 33 I HN 0.680 nan 8.210 nan 0.000 0.445 34 E N 2.464 122.648 120.200 -0.026 0.000 2.436 34 E HA -0.053 4.296 4.350 -0.002 0.000 0.262 34 E C -0.081 176.496 176.600 -0.039 0.000 1.063 34 E CA -0.179 56.204 56.400 -0.028 0.000 0.944 34 E CB 0.522 30.207 29.700 -0.024 0.000 0.950 34 E HN 0.348 nan 8.360 nan 0.000 0.444 35 E N 2.696 122.873 120.200 -0.038 0.000 2.652 35 E HA -0.065 4.284 4.350 -0.002 0.000 0.255 35 E C -0.772 175.796 176.600 -0.054 0.000 0.952 35 E CA 0.878 57.249 56.400 -0.049 0.000 0.947 35 E CB 0.005 29.680 29.700 -0.042 0.000 0.912 35 E HN 0.448 nan 8.360 nan 0.000 0.489 36 M N 1.502 121.058 119.600 -0.073 0.000 2.534 36 M HA 0.385 4.864 4.480 -0.002 0.000 0.280 36 M C -0.921 175.321 176.300 -0.098 0.000 1.217 36 M CA -0.702 54.551 55.300 -0.078 0.000 0.893 36 M CB 1.850 34.400 32.600 -0.084 0.000 1.730 36 M HN 0.027 nan 8.290 nan 0.000 0.483 37 S N 2.431 118.084 115.700 -0.079 0.000 4.120 37 S HA 0.350 4.819 4.470 -0.002 0.000 0.196 37 S C -0.292 174.255 174.600 -0.088 0.000 1.447 37 S CA -0.495 57.667 58.200 -0.063 0.000 0.939 37 S CB -0.809 62.374 63.200 -0.029 0.000 1.496 37 S HN 0.433 nan 8.310 nan 0.000 0.460 38 L N 4.198 125.307 121.223 -0.189 0.000 2.416 38 L HA 0.371 4.710 4.340 -0.002 0.000 0.272 38 L C -1.766 175.051 176.870 -0.088 0.000 1.161 38 L CA -1.688 52.991 54.840 -0.268 0.000 0.845 38 L CB -0.263 41.372 42.059 -0.706 0.000 1.119 38 L HN 0.230 nan 8.230 nan 0.000 0.464 39 P HA 0.591 nan 4.420 nan 0.000 0.276 39 P C -0.271 177.161 177.300 0.221 0.000 1.252 39 P CA -0.211 62.951 63.100 0.103 0.000 0.802 39 P CB 0.941 32.677 31.700 0.059 0.000 1.035 40 G N 0.226 109.174 108.800 0.247 0.000 2.655 40 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.680 40 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.680 40 G C -1.020 174.073 174.900 0.321 0.000 1.302 40 G CA -0.989 44.265 45.100 0.256 0.000 0.872 40 G HN 0.644 nan 8.290 nan 0.000 0.540 41 R N -0.142 120.455 120.500 0.163 0.000 2.582 41 R HA 0.712 5.051 4.340 -0.002 0.000 0.271 41 R C 0.585 176.874 176.300 -0.018 0.000 1.078 41 R CA 0.387 56.492 56.100 0.008 0.000 1.127 41 R CB 0.601 30.850 30.300 -0.084 0.000 1.038 41 R HN 0.826 nan 8.270 nan 0.000 0.500 42 W N -0.274 120.855 121.300 -0.285 0.000 3.075 42 W HA 0.581 5.241 4.660 -0.000 0.000 0.334 42 W C -1.488 174.875 176.519 -0.260 0.000 1.243 42 W CA -1.028 56.020 57.345 -0.494 0.000 1.170 42 W CB 1.061 29.909 29.460 -1.020 0.000 1.452 42 W HN 0.420 nan 8.180 nan 0.000 0.572 43 K N 2.399 122.828 120.400 0.047 0.000 2.324 43 K HA 0.493 4.812 4.320 -0.002 0.000 0.253 43 K C -2.553 174.204 176.600 0.261 0.000 0.932 43 K CA -1.722 54.562 56.287 -0.004 0.000 0.799 43 K CB 2.465 34.954 32.500 -0.019 0.000 1.154 43 K HN -0.047 nan 8.250 nan 0.000 0.425 44 P HA 0.116 nan 4.420 nan 0.000 0.271 44 P C -1.439 175.948 177.300 0.144 0.000 1.216 44 P CA -0.153 63.117 63.100 0.284 0.000 0.776 44 P CB 0.831 32.662 31.700 0.218 0.000 0.881 45 K N 1.990 122.467 120.400 0.128 0.000 2.536 45 K HA 0.613 4.932 4.320 -0.002 0.000 0.269 45 K C -1.293 175.367 176.600 0.099 0.000 0.965 45 K CA -0.775 55.570 56.287 0.097 0.000 0.860 45 K CB 1.669 34.224 32.500 0.093 0.000 1.423 45 K HN 0.370 nan 8.250 nan 0.000 0.438 46 M N 4.484 124.152 119.600 0.113 0.000 2.321 46 M HA 0.470 4.949 4.480 -0.002 0.000 0.315 46 M C -0.643 175.829 176.300 0.286 0.000 1.052 46 M CA -0.918 54.489 55.300 0.178 0.000 0.936 46 M CB 1.648 34.315 32.600 0.111 0.000 1.639 46 M HN 0.540 nan 8.290 nan 0.000 0.433 47 I N -0.612 120.128 120.570 0.283 0.000 2.785 47 I HA 1.044 5.213 4.170 -0.002 0.000 0.302 47 I C -0.359 175.702 176.117 -0.094 0.000 1.069 47 I CA -0.714 60.682 61.300 0.160 0.000 1.045 47 I CB 2.206 40.237 38.000 0.052 0.000 1.236 47 I HN 0.657 nan 8.210 nan 0.000 0.429 48 G N 1.670 110.162 108.800 -0.514 0.000 2.600 48 G HA2 0.866 4.825 3.960 -0.002 0.000 0.303 48 G HA3 0.866 4.825 3.960 -0.002 0.000 0.303 48 G C -0.718 173.872 174.900 -0.517 0.000 1.253 48 G CA -0.533 43.912 45.100 -1.092 0.000 0.974 48 G HN 1.186 nan 8.290 nan 0.000 0.483 49 G N -1.273 107.257 108.800 -0.451 0.000 2.474 49 G HA2 0.310 4.269 3.960 -0.002 0.000 0.234 49 G HA3 0.310 4.269 3.960 -0.002 0.000 0.234 49 G C 0.515 175.306 174.900 -0.182 0.000 1.204 49 G CA -0.288 44.670 45.100 -0.237 0.000 0.939 49 G HN 0.492 nan 8.290 nan 0.000 0.491 50 I N 1.556 122.059 120.570 -0.111 0.000 2.530 50 I HA -0.055 4.114 4.170 -0.002 0.000 0.257 50 I C 2.274 178.355 176.117 -0.059 0.000 1.179 50 I CA 2.362 63.618 61.300 -0.072 0.000 1.440 50 I CB -0.662 37.307 38.000 -0.051 0.000 1.087 50 I HN 0.596 nan 8.210 nan 0.000 0.440 51 G N -1.144 107.617 108.800 -0.065 0.000 3.062 51 G HA2 0.472 4.431 3.960 -0.002 0.000 0.228 51 G HA3 0.472 4.431 3.960 -0.002 0.000 0.228 51 G C 0.684 175.579 174.900 -0.009 0.000 1.094 51 G CA 0.611 45.694 45.100 -0.029 0.000 0.782 51 G HN 0.583 nan 8.290 nan 0.000 0.541 52 G N -0.692 108.081 108.800 -0.044 0.000 2.260 52 G HA2 0.239 4.198 3.960 -0.002 0.000 0.250 52 G HA3 0.239 4.198 3.960 -0.002 0.000 0.250 52 G C -1.484 173.344 174.900 -0.120 0.000 1.340 52 G CA -0.977 44.142 45.100 0.032 0.000 1.056 52 G HN 0.188 nan 8.290 nan 0.000 0.471 53 F N 0.724 120.677 119.950 0.004 0.000 2.556 53 F HA 0.833 5.359 4.527 -0.001 0.000 0.327 53 F C 0.808 176.611 175.800 0.005 0.000 1.059 53 F CA -0.587 57.416 58.000 0.006 0.000 0.953 53 F CB 2.015 41.020 39.000 0.008 0.000 1.227 53 F HN 0.632 nan 8.300 nan 0.000 0.478 54 I N -1.104 119.573 120.570 0.179 0.000 2.785 54 I HA 0.602 4.771 4.170 -0.002 0.000 0.302 54 I C -1.372 174.816 176.117 0.118 0.000 1.069 54 I CA -1.159 60.206 61.300 0.110 0.000 1.045 54 I CB 2.275 40.304 38.000 0.048 0.000 1.236 54 I HN 0.405 nan 8.210 nan 0.000 0.429 55 K N 3.902 124.349 120.400 0.078 0.000 2.234 55 K HA 0.624 4.943 4.320 -0.002 0.000 0.282 55 K C -0.578 176.042 176.600 0.033 0.000 1.039 55 K CA -0.656 55.669 56.287 0.063 0.000 0.928 55 K CB 1.874 34.402 32.500 0.047 0.000 1.039 55 K HN 0.597 nan 8.250 nan 0.000 0.470 56 V N -0.377 119.559 119.914 0.036 0.000 3.130 56 V HA 0.560 4.679 4.120 -0.002 0.000 0.310 56 V C -0.879 175.208 176.094 -0.011 0.000 1.158 56 V CA -1.381 60.923 62.300 0.006 0.000 1.029 56 V CB 1.958 33.801 31.823 0.033 0.000 1.057 56 V HN 0.682 nan 8.190 nan 0.000 0.436 57 R N 1.702 122.151 120.500 -0.084 0.000 2.255 57 R HA 0.467 4.806 4.340 -0.002 0.000 0.326 57 R C -0.615 175.695 176.300 0.018 0.000 0.986 57 R CA -0.422 55.585 56.100 -0.154 0.000 0.847 57 R CB 1.739 31.648 30.300 -0.652 0.000 1.111 57 R HN 0.895 nan 8.270 nan 0.000 0.452 58 Q N 3.604 123.446 119.800 0.070 0.000 2.322 58 Q HA 0.175 4.514 4.340 -0.002 0.000 0.256 58 Q C -1.416 174.585 176.000 0.001 0.000 0.960 58 Q CA -0.368 55.486 55.803 0.086 0.000 0.934 58 Q CB 0.638 29.428 28.738 0.088 0.000 1.200 58 Q HN 0.506 nan 8.270 nan 0.000 0.435 59 Y N 2.605 122.980 120.300 0.124 0.000 2.335 59 Y HA 0.297 4.847 4.550 -0.001 0.000 0.338 59 Y C -0.170 175.777 175.900 0.077 0.000 0.977 59 Y CA -0.785 57.387 58.100 0.119 0.000 1.114 59 Y CB 1.428 39.941 38.460 0.089 0.000 1.182 59 Y HN 0.597 nan 8.280 nan 0.000 0.463 60 D N 2.482 122.999 120.400 0.195 0.000 2.277 60 D HA 0.149 4.788 4.640 -0.002 0.000 0.250 60 D C -0.119 176.252 176.300 0.118 0.000 1.032 60 D CA -0.158 53.918 54.000 0.127 0.000 0.947 60 D CB 1.036 41.884 40.800 0.081 0.000 1.159 60 D HN 0.465 nan 8.370 nan 0.000 0.460 61 Q N 0.101 119.951 119.800 0.083 0.000 2.451 61 Q HA -0.166 4.173 4.340 -0.002 0.000 0.305 61 Q C -0.617 175.421 176.000 0.064 0.000 1.345 61 Q CA 0.602 56.443 55.803 0.064 0.000 0.854 61 Q CB -1.007 27.764 28.738 0.055 0.000 1.162 61 Q HN 0.410 nan 8.270 nan 0.000 0.440 62 I N 1.061 121.670 120.570 0.065 0.000 2.365 62 I HA 0.288 4.457 4.170 -0.002 0.000 0.291 62 I C 1.212 177.344 176.117 0.025 0.000 1.004 62 I CA -0.717 60.608 61.300 0.042 0.000 1.311 62 I CB 0.828 38.848 38.000 0.032 0.000 1.401 62 I HN 0.098 nan 8.210 nan 0.000 0.491 63 I N 7.136 127.715 120.570 0.014 0.000 2.474 63 I HA 0.320 4.489 4.170 -0.002 0.000 0.287 63 I C 0.083 176.202 176.117 0.004 0.000 1.048 63 I CA 0.039 61.346 61.300 0.012 0.000 1.383 63 I CB 0.716 38.722 38.000 0.010 0.000 1.412 63 I HN 0.318 nan 8.210 nan 0.000 0.531 64 I N 5.473 126.049 120.570 0.010 0.000 2.607 64 I HA 0.284 4.453 4.170 -0.002 0.000 0.290 64 I C -0.537 175.590 176.117 0.018 0.000 1.129 64 I CA -0.594 60.711 61.300 0.008 0.000 1.042 64 I CB 2.274 40.278 38.000 0.007 0.000 1.242 64 I HN 0.576 nan 8.210 nan 0.000 0.421 65 E N 6.545 126.755 120.200 0.017 0.000 2.175 65 E HA 0.596 4.945 4.350 -0.002 0.000 0.278 65 E C -1.342 175.281 176.600 0.038 0.000 0.969 65 E CA -0.595 55.823 56.400 0.029 0.000 0.796 65 E CB 1.461 31.171 29.700 0.017 0.000 1.104 65 E HN 0.453 nan 8.360 nan 0.000 0.395 66 I N 3.851 124.460 120.570 0.065 0.000 2.420 66 I HA 0.318 4.487 4.170 -0.002 0.000 0.282 66 I C 0.189 176.370 176.117 0.106 0.000 1.019 66 I CA -0.502 60.835 61.300 0.062 0.000 1.130 66 I CB 1.695 39.718 38.000 0.040 0.000 1.262 66 I HN 0.774 nan 8.210 nan 0.000 0.454 67 A N 4.755 127.624 122.820 0.082 0.000 2.745 67 A HA -0.083 4.236 4.320 -0.002 0.000 0.296 67 A C 1.523 179.211 177.584 0.173 0.000 1.500 67 A CA 1.031 53.133 52.037 0.109 0.000 0.766 67 A CB -1.815 17.242 19.000 0.095 0.000 1.030 67 A HN 1.860 nan 8.150 nan 0.000 0.489 68 G N -2.238 106.616 108.800 0.090 0.000 2.179 68 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.260 68 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.260 68 G C -0.031 174.808 174.900 -0.101 0.000 0.977 68 G CA 0.667 45.764 45.100 -0.005 0.000 0.641 68 G HN 1.551 nan 8.290 nan 0.000 0.533 69 H N 0.858 119.928 119.070 0.001 0.000 2.476 69 H HA 0.386 4.941 4.556 -0.002 0.000 0.328 69 H C 0.165 175.494 175.328 0.001 0.000 1.073 69 H CA -0.482 55.567 56.048 0.002 0.000 1.229 69 H CB 1.170 30.933 29.762 0.002 0.000 1.432 69 H HN 0.205 nan 8.280 nan 0.000 0.477 70 K N 1.647 122.092 120.400 0.076 0.000 2.218 70 K HA 0.580 4.899 4.320 -0.002 0.000 0.276 70 K C -0.416 176.219 176.600 0.058 0.000 1.022 70 K CA -0.398 55.918 56.287 0.048 0.000 0.946 70 K CB 1.228 33.741 32.500 0.021 0.000 1.000 70 K HN 0.631 nan 8.250 nan 0.000 0.468 71 A N 2.667 125.512 122.820 0.042 0.000 2.594 71 A HA 0.761 5.080 4.320 -0.002 0.000 0.291 71 A C -1.636 175.965 177.584 0.028 0.000 1.105 71 A CA -0.763 51.295 52.037 0.035 0.000 0.694 71 A CB 1.293 20.314 19.000 0.034 0.000 1.291 71 A HN 0.749 nan 8.150 nan 0.000 0.410 72 I N 0.253 120.839 120.570 0.027 0.000 2.610 72 I HA 0.691 4.860 4.170 -0.002 0.000 0.289 72 I C -0.113 176.022 176.117 0.031 0.000 1.163 72 I CA 0.438 61.755 61.300 0.028 0.000 1.044 72 I CB 1.834 39.849 38.000 0.026 0.000 1.251 72 I HN 1.387 nan 8.210 nan 0.000 0.424 73 G N 3.759 112.581 108.800 0.037 0.000 2.348 73 G HA2 0.245 4.204 3.960 -0.002 0.000 0.296 73 G HA3 0.245 4.204 3.960 -0.002 0.000 0.296 73 G C -1.329 173.604 174.900 0.056 0.000 1.258 73 G CA -0.523 44.602 45.100 0.042 0.000 0.868 73 G HN 0.429 nan 8.290 nan 0.000 0.488 74 T N 0.482 115.071 114.554 0.058 0.000 2.832 74 T HA 0.528 4.877 4.350 -0.002 0.000 0.296 74 T C -0.222 174.525 174.700 0.079 0.000 0.968 74 T CA 0.048 62.196 62.100 0.079 0.000 1.107 74 T CB 1.223 70.133 68.868 0.069 0.000 0.916 74 T HN 0.584 nan 8.240 nan 0.000 0.517 75 V N 5.112 125.093 119.914 0.112 0.000 2.588 75 V HA 0.458 4.577 4.120 -0.002 0.000 0.304 75 V C -0.324 175.861 176.094 0.151 0.000 1.042 75 V CA -0.926 61.432 62.300 0.097 0.000 0.877 75 V CB 1.813 33.669 31.823 0.056 0.000 0.996 75 V HN 0.715 nan 8.190 nan 0.000 0.425 76 L N 4.884 126.170 121.223 0.105 0.000 2.296 76 L HA 0.671 5.010 4.340 -0.002 0.000 0.286 76 L C -0.659 176.259 176.870 0.080 0.000 1.023 76 L CA -0.766 54.140 54.840 0.109 0.000 0.812 76 L CB 1.782 43.884 42.059 0.071 0.000 1.223 76 L HN 0.330 nan 8.230 nan 0.000 0.421 77 V N 2.329 122.301 119.914 0.097 0.000 2.417 77 V HA 0.932 5.051 4.120 -0.002 0.000 0.291 77 V C 0.414 176.502 176.094 -0.010 0.000 1.024 77 V CA -0.198 62.120 62.300 0.032 0.000 0.861 77 V CB 1.342 33.186 31.823 0.035 0.000 0.985 77 V HN 1.004 nan 8.190 nan 0.000 0.436 78 G N 5.193 113.980 108.800 -0.021 0.000 2.428 78 G HA2 0.470 4.429 3.960 -0.002 0.000 0.304 78 G HA3 0.470 4.429 3.960 -0.002 0.000 0.304 78 G C -3.273 171.613 174.900 -0.022 0.000 1.303 78 G CA -0.620 44.463 45.100 -0.029 0.000 0.825 78 G HN 0.408 nan 8.290 nan 0.000 0.484 79 P HA 0.251 nan 4.420 nan 0.000 0.247 79 P C -0.223 177.070 177.300 -0.011 0.000 1.756 79 P CA 0.333 63.424 63.100 -0.014 0.000 1.117 79 P CB 0.459 32.153 31.700 -0.010 0.000 1.869 80 T N 2.753 117.299 114.554 -0.013 0.000 2.895 80 T HA 0.465 4.815 4.350 -0.002 0.000 0.283 80 T C -1.627 173.065 174.700 -0.013 0.000 1.014 80 T CA -2.397 59.696 62.100 -0.013 0.000 1.037 80 T CB 1.316 70.176 68.868 -0.013 0.000 1.006 80 T HN 0.044 nan 8.240 nan 0.000 0.468 81 P HA 0.204 nan 4.420 nan 0.000 0.240 81 P C -0.340 176.954 177.300 -0.011 0.000 1.190 81 P CA 0.176 63.269 63.100 -0.011 0.000 0.781 81 P CB 0.251 31.945 31.700 -0.010 0.000 0.931 82 V N 0.576 120.483 119.914 -0.012 0.000 2.808 82 V HA 0.258 4.377 4.120 -0.002 0.000 0.308 82 V C -0.324 175.763 176.094 -0.012 0.000 1.099 82 V CA -1.010 61.284 62.300 -0.011 0.000 0.920 82 V CB 2.099 33.916 31.823 -0.010 0.000 1.014 82 V HN -0.096 nan 8.190 nan 0.000 0.425 83 N N 2.154 120.847 118.700 -0.011 0.000 2.475 83 N HA 0.342 5.081 4.740 -0.002 0.000 0.267 83 N C -0.656 174.848 175.510 -0.010 0.000 1.169 83 N CA -0.001 53.042 53.050 -0.012 0.000 0.947 83 N CB 1.862 40.342 38.487 -0.012 0.000 1.061 83 N HN 0.433 nan 8.380 nan 0.000 0.466 84 V N 4.175 124.083 119.914 -0.009 0.000 2.378 84 V HA 0.297 4.416 4.120 -0.002 0.000 0.288 84 V C 0.115 176.206 176.094 -0.006 0.000 1.016 84 V CA -0.797 61.497 62.300 -0.009 0.000 0.840 84 V CB 1.493 33.309 31.823 -0.012 0.000 0.994 84 V HN 0.426 nan 8.190 nan 0.000 0.431 85 I N 5.132 125.698 120.570 -0.006 0.000 2.291 85 I HA 0.432 4.601 4.170 -0.002 0.000 0.292 85 I C 0.970 177.084 176.117 -0.006 0.000 1.064 85 I CA 0.367 61.665 61.300 -0.004 0.000 1.269 85 I CB 0.657 38.654 38.000 -0.005 0.000 1.418 85 I HN 0.658 nan 8.210 nan 0.000 0.485 86 G N 5.837 114.636 108.800 -0.002 0.000 2.568 86 G HA2 0.385 4.345 3.960 -0.002 0.000 0.293 86 G HA3 0.385 4.345 3.960 -0.002 0.000 0.293 86 G C 0.867 175.766 174.900 -0.002 0.000 1.347 86 G CA -0.538 44.560 45.100 -0.003 0.000 1.039 86 G HN 0.548 nan 8.290 nan 0.000 0.523 87 R N 0.125 120.624 120.500 -0.001 0.000 2.152 87 R HA -0.115 4.224 4.340 -0.002 0.000 0.232 87 R C 2.373 178.675 176.300 0.003 0.000 1.117 87 R CA 1.304 57.404 56.100 -0.001 0.000 0.981 87 R CB -0.149 30.151 30.300 -0.000 0.000 0.870 87 R HN 0.690 nan 8.270 nan 0.000 0.451 88 N N 1.294 119.999 118.700 0.008 0.000 2.205 88 N HA -0.194 4.545 4.740 -0.002 0.000 0.186 88 N C 1.500 177.018 175.510 0.012 0.000 1.015 88 N CA 1.473 54.530 53.050 0.013 0.000 0.862 88 N CB -0.252 38.247 38.487 0.019 0.000 0.986 88 N HN 0.304 nan 8.380 nan 0.000 0.429 89 L N -0.354 120.874 121.223 0.009 0.000 2.470 89 L HA 0.228 4.567 4.340 -0.002 0.000 0.219 89 L C 2.415 179.285 176.870 -0.001 0.000 1.071 89 L CA -0.013 54.832 54.840 0.008 0.000 0.850 89 L CB -0.172 41.893 42.059 0.011 0.000 1.040 89 L HN -0.030 nan 8.230 nan 0.000 0.475 90 L N 0.347 121.566 121.223 -0.008 0.000 2.083 90 L HA -0.183 4.156 4.340 -0.002 0.000 0.209 90 L C 2.827 179.684 176.870 -0.021 0.000 1.083 90 L CA 1.950 56.778 54.840 -0.020 0.000 0.752 90 L CB -0.990 41.057 42.059 -0.020 0.000 0.899 90 L HN 0.449 nan 8.230 nan 0.000 0.433 91 T N -3.368 111.180 114.554 -0.010 0.000 2.833 91 T HA -0.230 4.120 4.350 -0.002 0.000 0.269 91 T C 1.726 176.423 174.700 -0.005 0.000 1.054 91 T CA 1.002 63.097 62.100 -0.008 0.000 1.135 91 T CB -0.297 68.570 68.868 -0.002 0.000 0.869 91 T HN 0.404 nan 8.240 nan 0.000 0.466 92 Q N 0.908 120.709 119.800 0.001 0.000 2.297 92 Q HA 0.136 4.475 4.340 -0.002 0.000 0.204 92 Q C 2.254 178.263 176.000 0.015 0.000 0.962 92 Q CA 1.115 56.925 55.803 0.012 0.000 0.879 92 Q CB -0.403 28.346 28.738 0.020 0.000 0.947 92 Q HN 0.853 nan 8.270 nan 0.000 0.462 93 I N -4.208 116.355 120.570 -0.011 0.000 3.875 93 I HA 0.391 4.560 4.170 -0.002 0.000 0.329 93 I C 0.731 176.794 176.117 -0.091 0.000 1.295 93 I CA 0.335 61.608 61.300 -0.046 0.000 1.129 93 I CB 0.106 38.043 38.000 -0.106 0.000 1.008 93 I HN 0.095 nan 8.210 nan 0.000 0.413 94 G N 1.948 110.720 108.800 -0.047 0.000 2.225 94 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.264 94 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.264 94 G C 0.282 175.146 174.900 -0.060 0.000 1.060 94 G CA 0.082 45.157 45.100 -0.041 0.000 0.833 94 G HN 0.948 nan 8.290 nan 0.000 0.498 95 A N 0.037 122.819 122.820 -0.064 0.000 2.354 95 A HA 0.884 5.203 4.320 -0.002 0.000 0.269 95 A C 0.761 178.324 177.584 -0.036 0.000 1.109 95 A CA 0.908 52.909 52.037 -0.060 0.000 0.800 95 A CB 0.688 19.651 19.000 -0.061 0.000 1.045 95 A HN 1.824 nan 8.150 nan 0.000 0.489 96 T N -0.088 114.447 114.554 -0.031 0.000 2.906 96 T HA 0.665 5.014 4.350 -0.002 0.000 0.295 96 T C -0.550 174.146 174.700 -0.006 0.000 1.075 96 T CA -0.709 61.380 62.100 -0.019 0.000 1.005 96 T CB 0.918 69.771 68.868 -0.024 0.000 1.136 96 T HN 0.428 nan 8.240 nan 0.000 0.498 97 L N 2.042 123.273 121.223 0.013 0.000 2.289 97 L HA 0.552 4.891 4.340 -0.002 0.000 0.285 97 L C -0.541 176.364 176.870 0.059 0.000 1.049 97 L CA -0.786 54.086 54.840 0.053 0.000 0.804 97 L CB 1.026 43.145 42.059 0.101 0.000 1.195 97 L HN 0.724 nan 8.230 nan 0.000 0.428 98 N N 3.540 122.290 118.700 0.083 0.000 2.296 98 N HA 0.743 5.483 4.740 -0.002 0.000 0.294 98 N C -1.120 174.490 175.510 0.167 0.000 1.033 98 N CA -0.446 52.623 53.050 0.031 0.000 0.839 98 N CB 1.970 40.455 38.487 -0.005 0.000 1.395 98 N HN 0.383 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.927 119.950 -0.039 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574