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 2wkc_1_C DATA FIRST_RESID 0 DATA SEQUENCE GTIITVTAQA NEKNTRTVST AKGDKKIISV PLFEKEKGSN VKVAYGSAFL DATA SEQUENCE PDFIQLGDTV TVSGRVQAKE SGEYVNYNFV FPTVEKVFIT 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 0 G C 0.000 174.910 174.900 0.017 0.000 0.946 0 G CA 0.000 45.110 45.100 0.017 0.000 0.502 1 T N 1.259 115.823 114.554 0.017 0.000 2.812 1 T HA 0.597 4.949 4.350 0.003 0.000 0.282 1 T C -0.351 174.363 174.700 0.023 0.000 0.990 1 T CA -0.403 61.707 62.100 0.016 0.000 0.960 1 T CB 1.207 70.079 68.868 0.007 0.000 0.948 1 T HN 0.390 nan 8.240 nan 0.000 0.438 2 I N 4.026 124.617 120.570 0.035 0.000 2.404 2 I HA 0.490 4.662 4.170 0.003 0.000 0.293 2 I C -0.228 175.929 176.117 0.065 0.000 0.992 2 I CA -0.870 60.464 61.300 0.057 0.000 1.149 2 I CB 1.620 39.658 38.000 0.064 0.000 1.315 2 I HN 0.605 nan 8.210 nan 0.000 0.446 3 I N 5.181 125.811 120.570 0.099 0.000 2.406 3 I HA 0.301 4.473 4.170 0.003 0.000 0.290 3 I C -0.222 176.021 176.117 0.209 0.000 0.999 3 I CA -0.296 61.080 61.300 0.126 0.000 1.124 3 I CB 2.107 40.153 38.000 0.075 0.000 1.289 3 I HN 0.445 nan 8.210 nan 0.000 0.441 4 T N 5.846 120.478 114.554 0.131 0.000 2.809 4 T HA 0.501 4.853 4.350 0.003 0.000 0.296 4 T C -0.296 174.439 174.700 0.059 0.000 1.015 4 T CA -0.445 61.711 62.100 0.093 0.000 0.954 4 T CB 1.312 70.217 68.868 0.061 0.000 0.950 4 T HN 0.195 nan 8.240 nan 0.000 0.450 5 V N 3.047 122.979 119.914 0.030 0.000 2.628 5 V HA 0.637 4.759 4.120 0.003 0.000 0.306 5 V C 0.228 176.300 176.094 -0.037 0.000 1.045 5 V CA -0.859 61.436 62.300 -0.008 0.000 0.905 5 V CB 2.057 33.867 31.823 -0.021 0.000 0.997 5 V HN 0.824 nan 8.190 nan 0.000 0.436 6 T N 3.408 117.945 114.554 -0.029 0.000 2.797 6 T HA 0.827 5.179 4.350 0.003 0.000 0.279 6 T C -0.188 174.492 174.700 -0.034 0.000 0.991 6 T CA -0.192 61.890 62.100 -0.029 0.000 0.979 6 T CB 1.530 70.391 68.868 -0.012 0.000 0.943 6 T HN 1.167 nan 8.240 nan 0.000 0.444 7 A N 2.847 125.645 122.820 -0.037 0.000 2.606 7 A HA 0.713 5.035 4.320 0.003 0.000 0.293 7 A C -1.179 176.388 177.584 -0.028 0.000 1.082 7 A CA -0.867 51.152 52.037 -0.030 0.000 0.685 7 A CB 1.625 20.606 19.000 -0.032 0.000 1.284 7 A HN 0.685 nan 8.150 nan 0.000 0.408 8 Q N 1.141 120.929 119.800 -0.020 0.000 2.274 8 Q HA 0.609 4.951 4.340 0.003 0.000 0.256 8 Q C -0.012 175.974 176.000 -0.023 0.000 0.927 8 Q CA -0.413 55.377 55.803 -0.022 0.000 0.939 8 Q CB 1.252 29.979 28.738 -0.018 0.000 1.201 8 Q HN 1.222 nan 8.270 nan 0.000 0.426 9 A N 4.609 127.411 122.820 -0.031 0.000 2.451 9 A HA 0.313 4.635 4.320 0.003 0.000 0.266 9 A C -0.616 176.952 177.584 -0.027 0.000 1.119 9 A CA -0.112 51.904 52.037 -0.035 0.000 0.786 9 A CB -0.279 18.692 19.000 -0.048 0.000 1.061 9 A HN 0.951 nan 8.150 nan 0.000 0.503 10 N N 0.957 119.643 118.700 -0.024 0.000 3.278 10 N HA 0.380 5.121 4.740 0.003 0.000 0.307 10 N C -0.039 175.456 175.510 -0.024 0.000 1.551 10 N CA -0.643 52.394 53.050 -0.022 0.000 0.794 10 N CB 0.260 38.737 38.487 -0.017 0.000 1.770 10 N HN 0.255 nan 8.380 nan 0.000 0.612 11 E N -0.244 119.943 120.200 -0.023 0.000 2.268 11 E HA -0.006 4.346 4.350 0.003 0.000 0.195 11 E C 0.835 177.418 176.600 -0.029 0.000 0.995 11 E CA 1.206 57.591 56.400 -0.025 0.000 0.836 11 E CB -0.026 29.661 29.700 -0.021 0.000 0.763 11 E HN 0.507 nan 8.360 nan 0.000 0.491 12 K N 0.422 120.804 120.400 -0.029 0.000 2.098 12 K HA -0.009 4.313 4.320 0.003 0.000 0.203 12 K C 1.343 177.918 176.600 -0.043 0.000 1.051 12 K CA 1.163 57.428 56.287 -0.038 0.000 0.957 12 K CB 0.092 32.571 32.500 -0.036 0.000 0.738 12 K HN 0.146 nan 8.250 nan 0.000 0.447 13 N N -0.274 118.408 118.700 -0.029 0.000 2.280 13 N HA -0.012 4.730 4.740 0.003 0.000 0.192 13 N C -0.297 175.194 175.510 -0.031 0.000 1.109 13 N CA 0.160 53.198 53.050 -0.020 0.000 0.855 13 N CB 0.463 38.960 38.487 0.018 0.000 0.974 13 N HN -0.201 nan 8.380 nan 0.000 0.482 14 T N 0.390 114.920 114.554 -0.040 0.000 2.912 14 T HA 0.532 4.884 4.350 0.003 0.000 0.288 14 T C -0.808 173.860 174.700 -0.054 0.000 1.030 14 T CA -0.742 61.327 62.100 -0.051 0.000 1.020 14 T CB 2.355 71.194 68.868 -0.048 0.000 1.056 14 T HN 0.195 nan 8.240 nan 0.000 0.480 15 R N 0.620 121.081 120.500 -0.065 0.000 2.710 15 R HA 0.583 4.925 4.340 0.003 0.000 0.270 15 R C -1.624 174.641 176.300 -0.057 0.000 1.021 15 R CA -0.544 55.520 56.100 -0.060 0.000 0.889 15 R CB 1.844 32.102 30.300 -0.070 0.000 1.243 15 R HN 0.640 nan 8.270 nan 0.000 0.464 16 T N 1.908 116.440 114.554 -0.036 0.000 2.807 16 T HA 0.445 4.796 4.350 0.003 0.000 0.279 16 T C -1.367 173.332 174.700 -0.002 0.000 0.993 16 T CA -0.484 61.607 62.100 -0.015 0.000 0.970 16 T CB 1.569 70.433 68.868 -0.006 0.000 0.950 16 T HN 0.269 nan 8.240 nan 0.000 0.441 17 V N 2.548 122.479 119.914 0.028 0.000 2.823 17 V HA 0.580 4.702 4.120 0.003 0.000 0.312 17 V C -0.338 175.798 176.094 0.069 0.000 1.072 17 V CA -0.587 61.742 62.300 0.050 0.000 0.937 17 V CB 2.480 34.345 31.823 0.070 0.000 1.013 17 V HN 0.919 nan 8.190 nan 0.000 0.430 18 S N 3.648 119.379 115.700 0.052 0.000 2.439 18 S HA 0.501 4.973 4.470 0.003 0.000 0.282 18 S C 0.170 174.803 174.600 0.055 0.000 1.170 18 S CA -0.300 57.928 58.200 0.047 0.000 1.054 18 S CB 0.753 63.970 63.200 0.029 0.000 0.956 18 S HN 1.007 nan 8.310 nan 0.000 0.490 19 T N 0.366 114.952 114.554 0.055 0.000 2.889 19 T HA 0.678 5.029 4.350 0.003 0.000 0.278 19 T C 1.554 176.266 174.700 0.020 0.000 0.995 19 T CA -0.375 61.750 62.100 0.042 0.000 0.966 19 T CB 0.717 69.603 68.868 0.029 0.000 1.237 19 T HN 0.378 nan 8.240 nan 0.000 0.591 20 A N 0.383 123.207 122.820 0.007 0.000 1.948 20 A HA -0.006 4.316 4.320 0.003 0.000 0.220 20 A C 1.052 178.639 177.584 0.005 0.000 1.177 20 A CA 1.308 53.347 52.037 0.004 0.000 0.636 20 A CB -0.660 18.338 19.000 -0.002 0.000 0.815 20 A HN 0.737 nan 8.150 nan 0.000 0.449 21 K N -1.307 119.095 120.400 0.003 0.000 2.664 21 K HA 0.488 4.810 4.320 0.003 0.000 0.234 21 K C -0.073 176.535 176.600 0.013 0.000 0.980 21 K CA 0.220 56.511 56.287 0.007 0.000 0.996 21 K CB 1.164 33.665 32.500 0.003 0.000 1.190 21 K HN 0.753 nan 8.250 nan 0.000 0.479 22 G N 2.039 110.850 108.800 0.018 0.000 2.582 22 G HA2 -0.172 3.790 3.960 0.003 0.000 0.222 22 G HA3 -0.172 3.790 3.960 0.003 0.000 0.222 22 G C -1.524 173.396 174.900 0.033 0.000 1.311 22 G CA -0.959 44.156 45.100 0.024 0.000 0.915 22 G HN 0.478 nan 8.290 nan 0.000 0.528 23 D N 1.134 121.556 120.400 0.037 0.000 2.217 23 D HA 0.564 5.206 4.640 0.003 0.000 0.243 23 D C 0.118 176.455 176.300 0.063 0.000 1.054 23 D CA -0.055 53.972 54.000 0.046 0.000 0.838 23 D CB 1.649 42.469 40.800 0.033 0.000 1.162 23 D HN 0.467 nan 8.370 nan 0.000 0.472 24 K N 1.673 122.133 120.400 0.099 0.000 2.316 24 K HA 0.357 4.679 4.320 0.003 0.000 0.251 24 K C -0.217 176.447 176.600 0.107 0.000 0.934 24 K CA -0.770 55.603 56.287 0.144 0.000 0.802 24 K CB 2.638 35.309 32.500 0.286 0.000 1.171 24 K HN 0.079 nan 8.250 nan 0.000 0.426 25 K N 2.482 122.918 120.400 0.059 0.000 2.174 25 K HA 0.417 4.739 4.320 0.003 0.000 0.275 25 K C -0.299 176.258 176.600 -0.072 0.000 1.015 25 K CA -0.270 56.009 56.287 -0.014 0.000 0.933 25 K CB 0.790 33.269 32.500 -0.035 0.000 1.025 25 K HN 0.406 nan 8.250 nan 0.000 0.463 26 I N 3.717 124.191 120.570 -0.160 0.000 2.465 26 I HA 0.394 4.566 4.170 0.003 0.000 0.291 26 I C -0.473 175.541 176.117 -0.172 0.000 1.014 26 I CA -0.886 60.244 61.300 -0.284 0.000 1.093 26 I CB 1.703 39.428 38.000 -0.459 0.000 1.267 26 I HN 0.515 nan 8.210 nan 0.000 0.431 27 I N 3.723 124.201 120.570 -0.153 0.000 2.525 27 I HA 0.391 4.562 4.170 0.003 0.000 0.301 27 I C -0.171 175.919 176.117 -0.045 0.000 0.992 27 I CA -0.111 61.134 61.300 -0.091 0.000 1.162 27 I CB 1.851 39.794 38.000 -0.095 0.000 1.332 27 I HN 0.529 nan 8.210 nan 0.000 0.458 28 S N 6.780 122.491 115.700 0.019 0.000 2.520 28 S HA 0.571 5.043 4.470 0.003 0.000 0.324 28 S C -0.792 173.946 174.600 0.230 0.000 1.069 28 S CA -0.624 57.655 58.200 0.131 0.000 1.121 28 S CB 0.403 63.670 63.200 0.112 0.000 0.971 28 S HN 0.444 nan 8.310 nan 0.000 0.463 29 V N 3.672 123.680 119.914 0.157 0.000 2.715 29 V HA 0.811 4.933 4.120 0.003 0.000 0.310 29 V C -2.688 173.196 176.094 -0.350 0.000 1.054 29 V CA -2.835 59.456 62.300 -0.014 0.000 0.928 29 V CB 1.473 33.263 31.823 -0.055 0.000 1.007 29 V HN 0.613 nan 8.190 nan 0.000 0.437 30 P HA 0.329 nan 4.420 nan 0.000 0.276 30 P C 0.374 177.323 177.300 -0.585 0.000 1.230 30 P CA -0.175 62.278 63.100 -1.079 0.000 0.776 30 P CB 1.387 32.574 31.700 -0.855 0.000 0.888 31 L N 2.128 122.916 121.223 -0.725 0.000 2.529 31 L HA 0.166 4.508 4.340 0.003 0.000 0.223 31 L C 0.516 177.185 176.870 -0.334 0.000 1.113 31 L CA 0.600 55.139 54.840 -0.503 0.000 0.861 31 L CB -0.514 41.222 42.059 -0.539 0.000 1.012 31 L HN 0.401 nan 8.230 nan 0.000 0.461 32 F N -2.974 116.868 119.950 -0.180 0.000 2.877 32 F HA 0.551 5.079 4.527 0.002 0.000 0.319 32 F C -0.635 175.102 175.800 -0.105 0.000 1.174 32 F CA -1.542 56.388 58.000 -0.117 0.000 0.903 32 F CB 0.808 39.750 39.000 -0.097 0.000 1.357 32 F HN -0.313 nan 8.300 nan 0.000 0.472 33 E N 0.475 120.805 120.200 0.216 0.000 2.232 33 E HA 0.619 4.971 4.350 0.003 0.000 0.264 33 E C -1.331 175.351 176.600 0.137 0.000 0.973 33 E CA -1.267 55.195 56.400 0.104 0.000 0.849 33 E CB 2.553 32.287 29.700 0.056 0.000 1.198 33 E HN 0.627 nan 8.360 nan 0.000 0.407 34 K N -0.007 120.444 120.400 0.084 0.000 2.509 34 K HA 0.414 4.736 4.320 0.003 0.000 0.266 34 K C -1.015 175.613 176.600 0.047 0.000 0.987 34 K CA -0.925 55.408 56.287 0.078 0.000 0.868 34 K CB 1.475 34.028 32.500 0.089 0.000 1.421 34 K HN 0.251 nan 8.250 nan 0.000 0.444 35 E N 2.105 122.328 120.200 0.038 0.000 2.351 35 E HA 0.037 4.389 4.350 0.003 0.000 0.266 35 E C -0.783 175.833 176.600 0.027 0.000 1.031 35 E CA -0.167 56.249 56.400 0.026 0.000 0.911 35 E CB 0.653 30.365 29.700 0.020 0.000 0.986 35 E HN 0.238 nan 8.360 nan 0.000 0.446 36 K N 1.762 122.176 120.400 0.023 0.000 2.491 36 K HA 0.020 4.342 4.320 0.003 0.000 0.279 36 K C 0.978 177.589 176.600 0.019 0.000 1.026 36 K CA 0.686 56.986 56.287 0.021 0.000 1.070 36 K CB 0.237 32.747 32.500 0.017 0.000 0.887 36 K HN 0.906 nan 8.250 nan 0.000 0.481 37 G N 1.539 110.351 108.800 0.019 0.000 2.148 37 G HA2 -0.306 3.656 3.960 0.003 0.000 0.254 37 G HA3 -0.306 3.656 3.960 0.003 0.000 0.254 37 G C 0.149 175.060 174.900 0.018 0.000 0.981 37 G CA 0.539 45.649 45.100 0.016 0.000 0.670 37 G HN 0.703 nan 8.290 nan 0.000 0.528 38 S N -0.722 114.992 115.700 0.023 0.000 2.616 38 S HA 0.518 4.990 4.470 0.003 0.000 0.277 38 S C 1.206 175.822 174.600 0.028 0.000 1.234 38 S CA 0.170 58.385 58.200 0.024 0.000 1.028 38 S CB 1.364 64.580 63.200 0.028 0.000 0.988 38 S HN 0.184 nan 8.310 nan 0.000 0.522 39 N N 1.293 120.009 118.700 0.025 0.000 2.461 39 N HA 0.007 4.748 4.740 0.003 0.000 0.188 39 N C 0.633 176.164 175.510 0.035 0.000 1.134 39 N CA 0.498 53.563 53.050 0.026 0.000 0.878 39 N CB -0.315 38.184 38.487 0.019 0.000 0.972 39 N HN 0.644 nan 8.380 nan 0.000 0.456 40 V N -0.944 118.997 119.914 0.045 0.000 2.953 40 V HA 0.351 4.473 4.120 0.003 0.000 0.304 40 V C 0.193 176.338 176.094 0.084 0.000 1.073 40 V CA -0.704 61.633 62.300 0.061 0.000 1.064 40 V CB 1.091 32.953 31.823 0.065 0.000 1.047 40 V HN -0.155 nan 8.190 nan 0.000 0.478 41 K N 2.845 123.307 120.400 0.103 0.000 2.213 41 K HA 0.587 4.909 4.320 0.003 0.000 0.270 41 K C -0.963 175.735 176.600 0.163 0.000 1.002 41 K CA -0.477 55.876 56.287 0.110 0.000 0.868 41 K CB 1.762 34.314 32.500 0.088 0.000 1.093 41 K HN 0.654 nan 8.250 nan 0.000 0.454 42 V N 2.435 122.411 119.914 0.103 0.000 2.394 42 V HA 0.303 4.425 4.120 0.003 0.000 0.282 42 V C 0.295 176.298 176.094 -0.152 0.000 1.031 42 V CA -1.063 61.183 62.300 -0.091 0.000 0.881 42 V CB 1.386 33.128 31.823 -0.136 0.000 0.982 42 V HN 0.825 nan 8.190 nan 0.000 0.451 43 A N 5.191 127.712 122.820 -0.498 0.000 2.450 43 A HA 0.545 4.867 4.320 0.003 0.000 0.255 43 A C -0.796 176.502 177.584 -0.477 0.000 1.096 43 A CA 0.065 51.819 52.037 -0.472 0.000 0.778 43 A CB -0.095 18.405 19.000 -0.833 0.000 1.031 43 A HN 0.759 nan 8.150 nan 0.000 0.494 44 Y N 0.849 120.954 120.300 -0.326 0.000 2.387 44 Y HA 0.526 5.078 4.550 0.004 0.000 0.336 44 Y C 1.054 176.915 175.900 -0.066 0.000 1.067 44 Y CA -0.065 57.928 58.100 -0.179 0.000 1.114 44 Y CB 2.251 40.667 38.460 -0.073 0.000 1.208 44 Y HN 0.812 nan 8.280 nan 0.000 0.458 45 G N 1.012 109.875 108.800 0.104 0.000 2.432 45 G HA2 0.509 4.471 3.960 0.003 0.000 0.331 45 G HA3 0.509 4.471 3.960 0.003 0.000 0.331 45 G C -1.183 173.912 174.900 0.325 0.000 1.170 45 G CA -0.705 44.531 45.100 0.226 0.000 0.943 45 G HN 0.516 nan 8.290 nan 0.000 0.483 46 S N -0.738 115.136 115.700 0.291 0.000 2.525 46 S HA 0.789 5.261 4.470 0.003 0.000 0.290 46 S C 0.002 174.715 174.600 0.187 0.000 1.152 46 S CA -0.288 58.005 58.200 0.153 0.000 1.072 46 S CB 1.643 64.862 63.200 0.032 0.000 1.027 46 S HN 1.257 nan 8.310 nan 0.000 0.500 47 A N 2.122 124.918 122.820 -0.040 0.000 2.459 47 A HA 0.708 5.030 4.320 0.003 0.000 0.296 47 A C -1.028 176.461 177.584 -0.159 0.000 1.039 47 A CA -0.761 51.231 52.037 -0.074 0.000 0.698 47 A CB 0.494 19.325 19.000 -0.281 0.000 1.261 47 A HN 0.627 nan 8.150 nan 0.000 0.405 48 F N 1.528 121.456 119.950 -0.035 0.000 2.529 48 F HA 0.340 4.869 4.527 0.002 0.000 0.365 48 F C 0.624 176.384 175.800 -0.067 0.000 1.102 48 F CA 0.589 58.567 58.000 -0.037 0.000 1.271 48 F CB 0.565 39.558 39.000 -0.011 0.000 1.120 48 F HN 0.365 nan 8.300 nan 0.000 0.579 49 L N 4.706 125.968 121.223 0.065 0.000 2.343 49 L HA 0.440 4.782 4.340 0.003 0.000 0.275 49 L C -2.088 174.755 176.870 -0.044 0.000 1.056 49 L CA -2.129 52.687 54.840 -0.041 0.000 0.804 49 L CB 0.946 42.944 42.059 -0.103 0.000 1.203 49 L HN 0.373 nan 8.230 nan 0.000 0.440 50 P HA 0.040 nan 4.420 nan 0.000 0.269 50 P C -0.278 176.871 177.300 -0.252 0.000 1.215 50 P CA -0.238 62.746 63.100 -0.194 0.000 0.780 50 P CB 0.615 32.082 31.700 -0.387 0.000 0.898 51 D N 0.429 120.782 120.400 -0.078 0.000 2.219 51 D HA -0.101 4.540 4.640 0.003 0.000 0.205 51 D C 1.399 177.694 176.300 -0.008 0.000 0.970 51 D CA 1.165 55.157 54.000 -0.014 0.000 0.851 51 D CB -0.439 40.401 40.800 0.066 0.000 0.943 51 D HN 0.497 nan 8.370 nan 0.000 0.488 52 F N -0.314 119.651 119.950 0.026 0.000 2.802 52 F HA 0.256 4.784 4.527 0.002 0.000 0.300 52 F C 0.593 176.405 175.800 0.021 0.000 1.168 52 F CA -0.396 57.617 58.000 0.022 0.000 1.433 52 F CB -0.595 38.419 39.000 0.022 0.000 1.115 52 F HN -0.264 nan 8.300 nan 0.000 0.582 53 I N 2.474 122.789 120.570 -0.426 0.000 2.428 53 I HA 0.164 4.335 4.170 0.003 0.000 0.289 53 I C -0.141 175.915 176.117 -0.101 0.000 1.019 53 I CA -0.355 60.788 61.300 -0.261 0.000 1.351 53 I CB 0.921 38.697 38.000 -0.373 0.000 1.412 53 I HN 0.139 nan 8.210 nan 0.000 0.513 54 Q N 5.828 125.605 119.800 -0.040 0.000 2.445 54 Q HA 0.545 4.887 4.340 0.003 0.000 0.281 54 Q C -0.747 175.239 176.000 -0.024 0.000 1.101 54 Q CA -1.112 54.680 55.803 -0.018 0.000 0.833 54 Q CB 2.023 30.767 28.738 0.010 0.000 1.416 54 Q HN 0.487 nan 8.270 nan 0.000 0.451 55 L N 0.669 121.880 121.223 -0.020 0.000 2.490 55 L HA 0.190 4.532 4.340 0.003 0.000 0.274 55 L C 1.234 178.094 176.870 -0.016 0.000 1.201 55 L CA 1.205 56.032 54.840 -0.021 0.000 0.869 55 L CB -0.246 41.802 42.059 -0.019 0.000 1.123 55 L HN 1.104 nan 8.230 nan 0.000 0.484 56 G N 1.578 110.367 108.800 -0.019 0.000 2.232 56 G HA2 -0.207 3.755 3.960 0.003 0.000 0.226 56 G HA3 -0.207 3.755 3.960 0.003 0.000 0.226 56 G C 0.087 174.975 174.900 -0.019 0.000 0.996 56 G CA -0.351 44.739 45.100 -0.018 0.000 0.626 56 G HN 0.603 nan 8.290 nan 0.000 0.509 57 D N 1.495 121.885 120.400 -0.017 0.000 2.341 57 D HA 0.497 5.139 4.640 0.003 0.000 0.245 57 D C 0.385 176.673 176.300 -0.020 0.000 1.106 57 D CA 0.613 54.605 54.000 -0.012 0.000 0.905 57 D CB 1.098 41.897 40.800 -0.001 0.000 1.202 57 D HN 0.108 nan 8.370 nan 0.000 0.426 58 T N 0.775 115.320 114.554 -0.014 0.000 2.799 58 T HA 0.475 4.826 4.350 0.003 0.000 0.286 58 T C 0.178 174.872 174.700 -0.009 0.000 0.973 58 T CA -0.699 61.391 62.100 -0.016 0.000 1.035 58 T CB 1.026 69.885 68.868 -0.016 0.000 0.932 58 T HN 0.242 nan 8.240 nan 0.000 0.469 59 V N 0.838 120.737 119.914 -0.026 0.000 2.914 59 V HA 0.800 4.922 4.120 0.003 0.000 0.314 59 V C -0.254 175.817 176.094 -0.038 0.000 1.084 59 V CA -0.881 61.400 62.300 -0.031 0.000 0.963 59 V CB 2.055 33.839 31.823 -0.066 0.000 1.025 59 V HN 0.751 nan 8.190 nan 0.000 0.432 60 T N 3.016 117.552 114.554 -0.029 0.000 2.749 60 T HA 0.631 4.983 4.350 0.003 0.000 0.287 60 T C -0.327 174.326 174.700 -0.078 0.000 0.970 60 T CA -0.256 61.821 62.100 -0.037 0.000 0.980 60 T CB 1.171 70.037 68.868 -0.003 0.000 0.924 60 T HN 0.725 nan 8.240 nan 0.000 0.456 61 V N 3.247 123.077 119.914 -0.140 0.000 2.384 61 V HA 0.710 4.832 4.120 0.003 0.000 0.287 61 V C 0.024 176.000 176.094 -0.196 0.000 1.020 61 V CA -0.617 61.522 62.300 -0.269 0.000 0.850 61 V CB 1.629 33.130 31.823 -0.537 0.000 0.987 61 V HN 0.883 nan 8.190 nan 0.000 0.436 62 S N 3.244 118.890 115.700 -0.090 0.000 2.619 62 S HA 0.926 5.398 4.470 0.003 0.000 0.280 62 S C -0.275 174.437 174.600 0.186 0.000 1.150 62 S CA 0.388 58.638 58.200 0.084 0.000 0.978 62 S CB 1.468 64.708 63.200 0.065 0.000 1.041 62 S HN 1.520 nan 8.310 nan 0.000 0.485 63 G N 3.382 112.378 108.800 0.326 0.000 2.327 63 G HA2 0.271 4.233 3.960 0.003 0.000 0.291 63 G HA3 0.271 4.233 3.960 0.003 0.000 0.291 63 G C -1.697 173.338 174.900 0.225 0.000 1.290 63 G CA -1.050 44.221 45.100 0.286 0.000 0.857 63 G HN 0.781 nan 8.290 nan 0.000 0.520 64 R N -1.084 119.499 120.500 0.138 0.000 2.643 64 R HA 0.495 4.837 4.340 0.003 0.000 0.270 64 R C -0.437 175.801 176.300 -0.104 0.000 1.061 64 R CA -0.118 55.999 56.100 0.028 0.000 1.107 64 R CB 1.109 31.439 30.300 0.049 0.000 0.999 64 R HN 0.280 nan 8.270 nan 0.000 0.460 65 V N 2.398 122.193 119.914 -0.199 0.000 2.604 65 V HA 0.258 4.380 4.120 0.003 0.000 0.305 65 V C -0.507 175.520 176.094 -0.110 0.000 1.043 65 V CA -0.675 61.440 62.300 -0.310 0.000 0.888 65 V CB 1.754 33.277 31.823 -0.499 0.000 0.995 65 V HN 0.683 nan 8.190 nan 0.000 0.429 66 Q N 2.704 122.460 119.800 -0.073 0.000 2.321 66 Q HA 0.765 5.107 4.340 0.003 0.000 0.270 66 Q C -0.827 175.142 176.000 -0.052 0.000 1.032 66 Q CA -0.648 55.133 55.803 -0.036 0.000 0.784 66 Q CB 2.043 30.762 28.738 -0.033 0.000 1.264 66 Q HN 0.920 nan 8.270 nan 0.000 0.448 67 A N 4.308 127.075 122.820 -0.089 0.000 2.260 67 A HA 0.554 4.876 4.320 0.003 0.000 0.308 67 A C -0.933 176.525 177.584 -0.210 0.000 1.254 67 A CA -0.411 51.455 52.037 -0.285 0.000 0.874 67 A CB 0.628 19.402 19.000 -0.377 0.000 1.153 67 A HN 0.703 nan 8.150 nan 0.000 0.527 68 K N 2.749 123.018 120.400 -0.218 0.000 2.435 68 K HA 0.473 4.795 4.320 0.003 0.000 0.251 68 K C -1.004 175.527 176.600 -0.115 0.000 0.954 68 K CA -0.475 55.739 56.287 -0.122 0.000 0.820 68 K CB 1.737 34.197 32.500 -0.065 0.000 1.292 68 K HN 0.689 nan 8.250 nan 0.000 0.436 69 E N 0.838 120.997 120.200 -0.068 0.000 2.249 69 E HA 0.242 4.594 4.350 0.003 0.000 0.280 69 E C -1.185 175.423 176.600 0.012 0.000 1.016 69 E CA -0.487 55.892 56.400 -0.035 0.000 0.830 69 E CB 1.690 31.371 29.700 -0.031 0.000 1.081 69 E HN 0.458 nan 8.360 nan 0.000 0.395 70 S N 2.022 117.759 115.700 0.062 0.000 2.774 70 S HA 0.534 5.006 4.470 0.003 0.000 0.297 70 S C 0.355 175.004 174.600 0.081 0.000 1.143 70 S CA -0.313 57.928 58.200 0.069 0.000 1.090 70 S CB 1.429 64.680 63.200 0.086 0.000 1.019 70 S HN 0.930 nan 8.310 nan 0.000 0.482 71 G N 3.356 112.183 108.800 0.045 0.000 2.596 71 G HA2 -0.273 3.689 3.960 0.003 0.000 0.304 71 G HA3 -0.273 3.689 3.960 0.003 0.000 0.304 71 G C 0.013 174.942 174.900 0.048 0.000 1.189 71 G CA 0.303 45.428 45.100 0.042 0.000 0.986 71 G HN 0.633 nan 8.290 nan 0.000 0.548 72 E N 0.113 120.353 120.200 0.066 0.000 2.496 72 E HA 0.265 4.617 4.350 0.003 0.000 0.200 72 E C -0.383 176.268 176.600 0.086 0.000 1.016 72 E CA -0.213 56.219 56.400 0.053 0.000 0.962 72 E CB 0.693 30.417 29.700 0.039 0.000 1.071 72 E HN 0.444 nan 8.360 nan 0.000 0.457 73 Y N 0.519 120.806 120.300 -0.022 0.000 2.361 73 Y HA 0.281 4.833 4.550 0.003 0.000 0.332 73 Y C -0.336 175.533 175.900 -0.052 0.000 1.101 73 Y CA -0.839 57.247 58.100 -0.024 0.000 1.137 73 Y CB 1.182 39.632 38.460 -0.018 0.000 1.207 73 Y HN -0.297 nan 8.280 nan 0.000 0.463 74 V N 6.763 126.306 119.914 -0.618 0.000 2.333 74 V HA 0.223 4.345 4.120 0.003 0.000 0.274 74 V C -0.379 175.366 176.094 -0.582 0.000 1.028 74 V CA -0.954 61.046 62.300 -0.499 0.000 0.851 74 V CB 0.641 32.190 31.823 -0.457 0.000 1.000 74 V HN 0.732 nan 8.190 nan 0.000 0.456 75 N N 3.543 122.088 118.700 -0.259 0.000 2.472 75 N HA 0.347 5.089 4.740 0.003 0.000 0.277 75 N C -1.137 174.209 175.510 -0.273 0.000 1.081 75 N CA -0.090 52.916 53.050 -0.073 0.000 0.973 75 N CB 1.249 39.774 38.487 0.063 0.000 1.105 75 N HN 0.517 nan 8.380 nan 0.000 0.470 76 Y N 1.427 121.732 120.300 0.008 0.000 2.328 76 Y HA 0.359 4.911 4.550 0.003 0.000 0.337 76 Y C 0.183 176.072 175.900 -0.017 0.000 0.966 76 Y CA -0.757 57.320 58.100 -0.037 0.000 1.136 76 Y CB 1.092 39.513 38.460 -0.065 0.000 1.170 76 Y HN 0.280 nan 8.280 nan 0.000 0.470 77 N N 3.079 121.823 118.700 0.074 0.000 2.258 77 N HA 0.330 5.072 4.740 0.003 0.000 0.299 77 N C -1.273 174.240 175.510 0.005 0.000 1.047 77 N CA -0.772 52.325 53.050 0.079 0.000 0.814 77 N CB 1.587 40.112 38.487 0.063 0.000 1.413 77 N HN 0.399 nan 8.380 nan 0.000 0.478 78 F N 0.515 120.482 119.950 0.027 0.000 2.484 78 F HA 0.142 4.670 4.527 0.003 0.000 0.360 78 F C 0.919 176.703 175.800 -0.027 0.000 1.101 78 F CA -0.320 57.690 58.000 0.017 0.000 1.251 78 F CB 0.707 39.721 39.000 0.024 0.000 1.132 78 F HN 0.028 nan 8.300 nan 0.000 0.570 79 V N 5.220 125.205 119.914 0.118 0.000 2.318 79 V HA 0.162 4.284 4.120 0.003 0.000 0.271 79 V C -0.512 175.639 176.094 0.095 0.000 1.030 79 V CA -1.030 61.254 62.300 -0.028 0.000 0.844 79 V CB -0.070 31.760 31.823 0.012 0.000 1.015 79 V HN 0.692 nan 8.190 nan 0.000 0.460 80 F N 5.057 125.094 119.950 0.144 0.000 2.829 80 F HA -0.163 4.365 4.527 0.002 0.000 0.237 80 F C -1.085 174.784 175.800 0.114 0.000 1.017 80 F CA -0.251 57.813 58.000 0.108 0.000 0.882 80 F CB -1.816 37.224 39.000 0.066 0.000 0.795 80 F HN 0.412 nan 8.300 nan 0.000 0.848 81 P HA 0.176 nan 4.420 nan 0.000 0.274 81 P C 0.108 177.483 177.300 0.124 0.000 1.246 81 P CA -0.226 62.984 63.100 0.183 0.000 0.795 81 P CB 0.793 32.549 31.700 0.094 0.000 1.006 82 T N 0.627 115.235 114.554 0.089 0.000 2.780 82 T HA 0.334 4.686 4.350 0.003 0.000 0.294 82 T C -0.017 174.693 174.700 0.017 0.000 0.949 82 T CA -0.235 61.904 62.100 0.064 0.000 1.074 82 T CB 0.308 69.215 68.868 0.064 0.000 0.910 82 T HN 0.104 nan 8.240 nan 0.000 0.501 83 V N 3.801 123.727 119.914 0.019 0.000 2.540 83 V HA 0.558 4.680 4.120 0.003 0.000 0.302 83 V C -0.080 176.032 176.094 0.029 0.000 1.035 83 V CA -0.760 61.529 62.300 -0.018 0.000 0.873 83 V CB 1.816 33.608 31.823 -0.050 0.000 0.992 83 V HN 0.859 nan 8.190 nan 0.000 0.428 84 E N 2.792 123.008 120.200 0.026 0.000 2.292 84 E HA 0.429 4.781 4.350 0.003 0.000 0.272 84 E C -1.085 175.562 176.600 0.078 0.000 0.881 84 E CA -0.856 55.593 56.400 0.082 0.000 0.754 84 E CB 2.244 31.985 29.700 0.068 0.000 1.201 84 E HN 0.643 nan 8.360 nan 0.000 0.425 85 K N 2.544 123.036 120.400 0.152 0.000 2.249 85 K HA 0.310 4.632 4.320 0.003 0.000 0.280 85 K C -1.016 175.661 176.600 0.129 0.000 1.033 85 K CA -0.471 55.905 56.287 0.147 0.000 0.946 85 K CB 0.972 33.639 32.500 0.277 0.000 1.005 85 K HN 0.222 nan 8.250 nan 0.000 0.469 86 V N 5.677 125.649 119.914 0.097 0.000 2.407 86 V HA 0.186 4.307 4.120 0.003 0.000 0.278 86 V C -0.236 175.936 176.094 0.130 0.000 1.037 86 V CA -0.780 61.582 62.300 0.104 0.000 0.900 86 V CB 0.638 32.495 31.823 0.056 0.000 0.983 86 V HN 0.663 nan 8.190 nan 0.000 0.459 87 F N 6.980 126.948 119.950 0.029 0.000 2.506 87 F HA 0.581 5.109 4.527 0.002 0.000 0.371 87 F C -0.231 175.580 175.800 0.018 0.000 1.078 87 F CA -0.106 57.909 58.000 0.025 0.000 1.195 87 F CB 0.114 39.126 39.000 0.019 0.000 1.099 87 F HN 0.345 nan 8.300 nan 0.000 0.548 88 I N 5.976 126.137 120.570 -0.681 0.000 2.571 88 I HA 0.251 4.423 4.170 0.003 0.000 0.289 88 I C -0.305 175.424 176.117 -0.648 0.000 1.115 88 I CA -0.487 60.458 61.300 -0.592 0.000 1.045 88 I CB 2.346 40.201 38.000 -0.242 0.000 1.238 88 I HN 0.674 nan 8.210 nan 0.000 0.424 89 T N 0.000 114.198 114.554 -0.593 0.000 3.816 89 T HA 0.000 4.352 4.350 0.003 0.000 0.228 89 T CA 0.000 61.907 62.100 -0.321 0.000 1.349 89 T CB 0.000 68.741 68.868 -0.211 0.000 0.612 89 T HN 0.000 nan 8.240 nan 0.000 0.658