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 3na2_1_B DATA FIRST_RESID 3 DATA SEQUENCE PGVTDRIGQX ILEXFRTGXC LFSVRSPGGV AELYGGEARK VEITGTSLTI DATA SEQUENCE EREDWHLHCK LETVETVVFD LSPXXXXXIR XAVVFRDKHQ APVLRAAWLP DATA SEQUENCE RLXPETPSPP EQFWAFTQRY IDLPXVVDAR NRQLVF 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.317 177.300 0.028 0.000 1.155 3 P CA 0.000 63.113 63.100 0.021 0.000 0.800 3 P CB 0.000 31.710 31.700 0.017 0.000 0.726 4 G N 0.424 109.240 108.800 0.027 0.000 2.443 4 G HA2 -0.053 3.907 3.960 0.000 0.000 0.219 4 G HA3 -0.053 3.907 3.960 0.000 0.000 0.219 4 G C 1.361 176.289 174.900 0.046 0.000 1.131 4 G CA 1.563 46.682 45.100 0.032 0.000 0.775 4 G HN 0.374 nan 8.290 nan 0.000 0.547 5 V N -1.374 118.567 119.914 0.046 0.000 2.295 5 V HA -0.150 3.970 4.120 0.000 0.000 0.246 5 V C 2.584 178.724 176.094 0.077 0.000 1.049 5 V CA 2.529 64.866 62.300 0.062 0.000 1.024 5 V CB -1.547 30.306 31.823 0.050 0.000 0.648 5 V HN 0.207 nan 8.190 nan 0.000 0.447 6 T N 0.196 114.786 114.554 0.060 0.000 2.737 6 T HA -0.206 4.144 4.350 0.000 0.000 0.269 6 T C 1.621 176.358 174.700 0.062 0.000 1.040 6 T CA 2.134 64.269 62.100 0.058 0.000 1.142 6 T CB -0.578 68.313 68.868 0.038 0.000 0.861 6 T HN 0.642 nan 8.240 nan 0.000 0.456 7 D N 0.475 120.911 120.400 0.060 0.000 2.084 7 D HA -0.044 4.596 4.640 0.000 0.000 0.194 7 D C 2.488 178.847 176.300 0.098 0.000 0.990 7 D CA 0.830 54.869 54.000 0.065 0.000 0.826 7 D CB -0.201 40.632 40.800 0.055 0.000 0.971 7 D HN 0.095 nan 8.370 nan 0.000 0.453 8 R N 0.408 120.980 120.500 0.119 0.000 2.083 8 R HA -0.103 4.237 4.340 0.000 0.000 0.237 8 R C 2.267 178.692 176.300 0.207 0.000 1.137 8 R CA 0.545 56.757 56.100 0.186 0.000 0.951 8 R CB -0.773 29.640 30.300 0.188 0.000 0.851 8 R HN 0.252 nan 8.270 nan 0.000 0.434 9 I N -0.115 120.560 120.570 0.175 0.000 2.151 9 I HA -0.220 3.950 4.170 0.000 0.000 0.243 9 I C 2.427 178.633 176.117 0.148 0.000 1.080 9 I CA 1.838 63.261 61.300 0.205 0.000 1.339 9 I CB -1.853 36.264 38.000 0.196 0.000 1.039 9 I HN 0.247 nan 8.210 nan 0.000 0.409 10 G N 0.212 109.068 108.800 0.093 0.000 2.421 10 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 10 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 10 G C 1.076 176.032 174.900 0.092 0.000 1.171 10 G CA 0.324 45.455 45.100 0.051 0.000 0.775 10 G HN 0.522 nan 8.290 nan 0.000 0.543 14 L N 1.941 123.271 121.223 0.179 0.000 2.083 14 L HA -0.089 4.252 4.340 0.000 0.000 0.209 14 L C 1.477 178.516 176.870 0.280 0.000 1.083 14 L CA 1.378 56.333 54.840 0.191 0.000 0.752 14 L CB -0.204 41.931 42.059 0.127 0.000 0.899 14 L HN 0.328 nan 8.230 nan 0.000 0.433 18 R N 0.829 121.261 120.500 -0.113 0.000 2.193 18 R HA -0.049 4.291 4.340 0.000 0.000 0.229 18 R C 1.904 178.068 176.300 -0.227 0.000 1.110 18 R CA 1.843 57.803 56.100 -0.233 0.000 0.988 18 R CB -0.568 29.752 30.300 0.034 0.000 0.871 18 R HN 0.624 nan 8.270 nan 0.000 0.458 19 T N -2.163 112.269 114.554 -0.203 0.000 2.915 19 T HA 0.042 4.392 4.350 0.000 0.000 0.269 19 T C 1.176 175.737 174.700 -0.232 0.000 1.071 19 T CA 0.575 62.557 62.100 -0.196 0.000 1.132 19 T CB -0.256 68.446 68.868 -0.277 0.000 0.878 19 T HN 0.449 nan 8.240 nan 0.000 0.479 23 L N 2.465 123.426 121.223 -0.436 0.000 2.276 23 L HA 0.744 5.084 4.340 0.000 0.000 0.286 23 L C -1.087 175.491 176.870 -0.487 0.000 1.024 23 L CA 0.094 54.624 54.840 -0.516 0.000 0.826 23 L CB -0.002 41.781 42.059 -0.460 0.000 1.211 23 L HN 0.510 nan 8.230 nan 0.000 0.422 24 F N 3.456 123.177 119.950 -0.382 0.000 2.404 24 F HA 0.593 5.120 4.527 0.000 0.000 0.345 24 F C 0.720 176.336 175.800 -0.306 0.000 1.110 24 F CA 0.136 57.969 58.000 -0.279 0.000 1.130 24 F CB 1.721 40.555 39.000 -0.276 0.000 1.129 24 F HN 0.623 nan 8.300 nan 0.000 0.500 25 S N 2.686 118.369 115.700 -0.027 0.000 2.538 25 S HA 0.839 5.310 4.470 0.000 0.000 0.288 25 S C -1.396 173.198 174.600 -0.011 0.000 1.108 25 S CA -0.743 57.419 58.200 -0.062 0.000 0.971 25 S CB 1.594 64.751 63.200 -0.072 0.000 1.041 25 S HN 0.326 nan 8.310 nan 0.000 0.483 26 V N 3.597 123.492 119.914 -0.032 0.000 2.487 26 V HA 0.625 4.745 4.120 0.000 0.000 0.298 26 V C -0.011 176.081 176.094 -0.003 0.000 1.028 26 V CA -0.718 61.577 62.300 -0.009 0.000 0.860 26 V CB 1.563 33.373 31.823 -0.022 0.000 0.991 26 V HN 0.981 nan 8.190 nan 0.000 0.427 27 R N 3.345 123.853 120.500 0.014 0.000 2.393 27 R HA 0.635 4.975 4.340 0.000 0.000 0.315 27 R C 0.077 176.388 176.300 0.019 0.000 0.952 27 R CA -0.159 55.950 56.100 0.014 0.000 0.842 27 R CB 1.685 31.997 30.300 0.020 0.000 1.163 27 R HN 0.873 nan 8.270 nan 0.000 0.450 28 S N 3.511 119.220 115.700 0.015 0.000 2.730 28 S HA 0.419 4.889 4.470 0.000 0.000 0.284 28 S C -1.751 172.859 174.600 0.016 0.000 1.153 28 S CA -1.180 57.030 58.200 0.017 0.000 0.995 28 S CB 1.433 64.641 63.200 0.014 0.000 1.058 28 S HN 0.521 nan 8.310 nan 0.000 0.552 29 P HA 0.129 nan 4.420 nan 0.000 0.226 29 P C 0.784 178.090 177.300 0.010 0.000 1.146 29 P CA 1.269 64.377 63.100 0.013 0.000 0.773 29 P CB -0.258 31.450 31.700 0.012 0.000 0.772 30 G N -2.650 106.156 108.800 0.010 0.000 3.738 30 G HA2 0.436 4.396 3.960 0.000 0.000 0.241 30 G HA3 0.436 4.396 3.960 0.000 0.000 0.241 30 G C 0.263 175.167 174.900 0.007 0.000 1.068 30 G CA 0.306 45.411 45.100 0.008 0.000 0.899 30 G HN 0.431 nan 8.290 nan 0.000 0.519 31 G N -0.777 108.027 108.800 0.008 0.000 2.692 31 G HA2 0.640 4.600 3.960 0.000 0.000 0.291 31 G HA3 0.640 4.600 3.960 0.000 0.000 0.291 31 G C -1.894 173.008 174.900 0.004 0.000 1.423 31 G CA -0.406 44.697 45.100 0.006 0.000 0.843 31 G HN 0.917 nan 8.290 nan 0.000 0.486 32 V N -0.335 119.579 119.914 -0.000 0.000 2.841 32 V HA 0.884 5.004 4.120 0.000 0.000 0.310 32 V C -0.493 175.590 176.094 -0.018 0.000 1.090 32 V CA -0.252 62.043 62.300 -0.008 0.000 0.930 32 V CB 1.578 33.397 31.823 -0.008 0.000 1.014 32 V HN 1.798 nan 8.190 nan 0.000 0.425 33 A N 4.687 127.486 122.820 -0.035 0.000 2.304 33 A HA 0.844 5.164 4.320 0.000 0.000 0.323 33 A C -0.353 177.165 177.584 -0.110 0.000 1.195 33 A CA -0.584 51.416 52.037 -0.061 0.000 0.826 33 A CB 0.784 19.742 19.000 -0.070 0.000 1.184 33 A HN 0.920 nan 8.150 nan 0.000 0.496 34 E N 1.931 122.061 120.200 -0.117 0.000 2.145 34 E HA 0.522 4.872 4.350 0.000 0.000 0.270 34 E C -1.371 175.038 176.600 -0.318 0.000 0.906 34 E CA -0.306 55.971 56.400 -0.204 0.000 0.761 34 E CB 1.818 31.456 29.700 -0.104 0.000 1.116 34 E HN 0.599 nan 8.360 nan 0.000 0.408 35 L N 3.614 124.503 121.223 -0.557 0.000 2.333 35 L HA 0.521 4.861 4.340 0.000 0.000 0.280 35 L C -1.005 175.551 176.870 -0.524 0.000 1.004 35 L CA -0.992 53.372 54.840 -0.794 0.000 0.820 35 L CB 0.479 41.641 42.059 -1.495 0.000 1.247 35 L HN 0.486 nan 8.230 nan 0.000 0.416 36 Y N 0.842 121.152 120.300 0.016 0.000 2.549 36 Y HA 0.894 5.444 4.550 0.000 0.000 0.339 36 Y C 0.730 176.920 175.900 0.483 0.000 1.053 36 Y CA -0.919 57.309 58.100 0.213 0.000 1.105 36 Y CB 2.394 40.927 38.460 0.122 0.000 1.258 36 Y HN 0.701 nan 8.280 nan 0.000 0.478 37 G N -0.775 108.302 108.800 0.462 0.000 2.321 37 G HA2 0.384 4.344 3.960 0.000 0.000 0.339 37 G HA3 0.384 4.344 3.960 0.000 0.000 0.339 37 G C -0.229 174.600 174.900 -0.118 0.000 1.518 37 G CA -0.276 44.998 45.100 0.290 0.000 0.994 37 G HN 1.067 nan 8.290 nan 0.000 0.668 38 G N -0.839 107.755 108.800 -0.343 0.000 3.829 38 G HA2 0.500 4.460 3.960 0.000 0.000 0.279 38 G HA3 0.500 4.460 3.960 0.000 0.000 0.279 38 G C -0.109 174.429 174.900 -0.603 0.000 1.008 38 G CA 0.176 44.815 45.100 -0.769 0.000 0.840 38 G HN 0.489 nan 8.290 nan 0.000 0.474 39 E N 0.846 120.905 120.200 -0.235 0.000 2.244 39 E HA 0.574 4.924 4.350 0.000 0.000 0.260 39 E C -0.881 175.834 176.600 0.192 0.000 0.884 39 E CA -0.407 56.001 56.400 0.014 0.000 0.777 39 E CB 2.003 31.691 29.700 -0.020 0.000 1.197 39 E HN 0.183 nan 8.360 nan 0.000 0.416 40 A N 3.763 126.735 122.820 0.255 0.000 2.306 40 A HA 0.405 4.725 4.320 0.000 0.000 0.314 40 A C 1.039 178.592 177.584 -0.052 0.000 1.164 40 A CA -0.438 51.629 52.037 0.050 0.000 0.822 40 A CB 0.710 19.679 19.000 -0.051 0.000 1.130 40 A HN 0.562 nan 8.150 nan 0.000 0.496 41 R N 0.577 120.999 120.500 -0.131 0.000 2.153 41 R HA 0.073 4.413 4.340 0.000 0.000 0.218 41 R C 0.095 176.321 176.300 -0.122 0.000 1.072 41 R CA 0.851 56.883 56.100 -0.113 0.000 0.990 41 R CB 0.066 30.291 30.300 -0.124 0.000 0.889 41 R HN 0.600 nan 8.270 nan 0.000 0.452 42 K N 0.645 120.940 120.400 -0.174 0.000 2.570 42 K HA 0.234 4.554 4.320 0.000 0.000 0.256 42 K C -1.810 174.660 176.600 -0.216 0.000 0.939 42 K CA -0.279 55.904 56.287 -0.173 0.000 0.833 42 K CB 2.265 34.652 32.500 -0.188 0.000 1.318 42 K HN -0.195 nan 8.250 nan 0.000 0.433 43 V N 2.615 122.433 119.914 -0.161 0.000 2.823 43 V HA 0.574 4.694 4.120 0.000 0.000 0.312 43 V C -0.753 175.270 176.094 -0.120 0.000 1.072 43 V CA -0.689 61.508 62.300 -0.171 0.000 0.937 43 V CB 1.925 33.670 31.823 -0.130 0.000 1.013 43 V HN 0.839 nan 8.190 nan 0.000 0.430 44 E N 3.284 123.414 120.200 -0.118 0.000 2.347 44 E HA 0.522 4.872 4.350 0.000 0.000 0.285 44 E C -2.002 174.562 176.600 -0.061 0.000 0.925 44 E CA -0.581 55.774 56.400 -0.076 0.000 0.779 44 E CB 2.118 31.775 29.700 -0.072 0.000 1.233 44 E HN 0.656 nan 8.360 nan 0.000 0.414 45 I N 3.944 124.492 120.570 -0.037 0.000 2.464 45 I HA 0.232 4.402 4.170 0.000 0.000 0.277 45 I C -0.735 175.373 176.117 -0.014 0.000 1.040 45 I CA -0.354 60.932 61.300 -0.024 0.000 1.153 45 I CB 1.821 39.812 38.000 -0.014 0.000 1.274 45 I HN 0.398 nan 8.210 nan 0.000 0.469 46 T N 4.932 119.479 114.554 -0.012 0.000 2.801 46 T HA 0.523 4.873 4.350 0.000 0.000 0.306 46 T C 0.844 175.541 174.700 -0.004 0.000 1.020 46 T CA 0.285 62.381 62.100 -0.007 0.000 0.948 46 T CB 1.378 70.242 68.868 -0.008 0.000 0.962 46 T HN 0.978 nan 8.240 nan 0.000 0.465 47 G N 3.964 112.762 108.800 -0.002 0.000 2.601 47 G HA2 -0.362 3.599 3.960 0.000 0.000 0.306 47 G HA3 -0.362 3.599 3.960 0.000 0.000 0.306 47 G C 0.955 175.856 174.900 0.002 0.000 1.172 47 G CA 0.706 45.806 45.100 0.000 0.000 0.966 47 G HN 1.097 nan 8.290 nan 0.000 0.542 48 T N -1.902 112.653 114.554 0.002 0.000 3.129 48 T HA 0.622 4.972 4.350 0.000 0.000 0.267 48 T C 0.445 175.145 174.700 -0.001 0.000 1.018 48 T CA 0.971 63.074 62.100 0.004 0.000 0.903 48 T CB 0.507 69.379 68.868 0.006 0.000 1.067 48 T HN 0.787 nan 8.240 nan 0.000 0.549 49 S N 2.078 117.776 115.700 -0.003 0.000 2.437 49 S HA 0.675 5.145 4.470 0.000 0.000 0.305 49 S C -0.781 173.813 174.600 -0.011 0.000 1.109 49 S CA -0.803 57.397 58.200 -0.001 0.000 1.099 49 S CB 1.503 64.708 63.200 0.009 0.000 1.004 49 S HN 0.400 nan 8.310 nan 0.000 0.475 50 L N 3.598 124.804 121.223 -0.028 0.000 2.309 50 L HA 0.678 5.018 4.340 0.000 0.000 0.282 50 L C -0.451 176.372 176.870 -0.079 0.000 1.036 50 L CA 0.350 55.151 54.840 -0.065 0.000 0.806 50 L CB 1.433 43.431 42.059 -0.102 0.000 1.220 50 L HN 0.604 nan 8.230 nan 0.000 0.429 51 T N 6.403 120.883 114.554 -0.123 0.000 2.881 51 T HA 0.604 4.954 4.350 0.000 0.000 0.291 51 T C -0.499 174.016 174.700 -0.309 0.000 0.990 51 T CA -0.162 61.807 62.100 -0.218 0.000 0.976 51 T CB 0.807 69.605 68.868 -0.116 0.000 0.970 51 T HN 0.426 nan 8.240 nan 0.000 0.438 52 I N 2.906 123.238 120.570 -0.398 0.000 2.406 52 I HA 0.415 4.585 4.170 0.000 0.000 0.290 52 I C -0.057 175.779 176.117 -0.468 0.000 0.999 52 I CA -0.712 60.300 61.300 -0.479 0.000 1.124 52 I CB 1.879 39.492 38.000 -0.644 0.000 1.289 52 I HN 0.499 nan 8.210 nan 0.000 0.441 53 E N 6.669 126.555 120.200 -0.523 0.000 2.185 53 E HA 0.477 4.827 4.350 0.000 0.000 0.261 53 E C -0.886 175.406 176.600 -0.514 0.000 0.879 53 E CA -0.787 55.296 56.400 -0.529 0.000 0.756 53 E CB 2.426 31.730 29.700 -0.660 0.000 1.152 53 E HN 0.476 nan 8.360 nan 0.000 0.416 54 R N 1.288 121.373 120.500 -0.692 0.000 2.700 54 R HA 0.167 4.507 4.340 0.000 0.000 0.253 54 R C 1.258 177.380 176.300 -0.297 0.000 1.091 54 R CA -0.548 55.185 56.100 -0.612 0.000 1.104 54 R CB 0.932 30.585 30.300 -1.077 0.000 1.202 54 R HN 0.609 nan 8.270 nan 0.000 0.532 55 E N 0.739 120.814 120.200 -0.209 0.000 2.097 55 E HA -0.240 4.110 4.350 0.000 0.000 0.196 55 E C 0.342 176.904 176.600 -0.063 0.000 1.000 55 E CA 2.128 58.474 56.400 -0.090 0.000 0.804 55 E CB 0.146 29.807 29.700 -0.065 0.000 0.740 55 E HN 0.586 nan 8.360 nan 0.000 0.454 56 D N -1.246 119.099 120.400 -0.092 0.000 2.513 56 D HA 0.011 4.651 4.640 0.000 0.000 0.222 56 D C -0.146 176.203 176.300 0.081 0.000 1.210 56 D CA -0.432 53.559 54.000 -0.014 0.000 0.825 56 D CB -0.497 40.328 40.800 0.041 0.000 1.037 56 D HN 0.352 nan 8.370 nan 0.000 0.506 57 W N -0.066 121.234 121.300 -0.000 0.000 3.296 57 W HA 0.553 5.213 4.660 0.000 0.000 0.314 57 W C -1.788 174.795 176.519 0.107 0.000 1.238 57 W CA -0.871 56.457 57.345 -0.028 0.000 1.193 57 W CB 0.241 29.706 29.460 0.009 0.000 1.383 57 W HN -0.227 nan 8.180 nan 0.000 0.545 58 H N 2.090 121.368 119.070 0.347 0.000 2.637 58 H HA 0.594 5.150 4.556 0.000 0.000 0.363 58 H C -1.183 174.228 175.328 0.138 0.000 1.131 58 H CA -1.114 55.006 56.048 0.121 0.000 1.183 58 H CB 3.311 33.048 29.762 -0.041 0.000 1.637 58 H HN 0.242 nan 8.280 nan 0.000 0.531 59 L N 3.290 124.556 121.223 0.071 0.000 2.362 59 L HA 0.337 4.677 4.340 0.000 0.000 0.275 59 L C -1.188 175.466 176.870 -0.359 0.000 0.998 59 L CA -0.419 54.364 54.840 -0.095 0.000 0.820 59 L CB 1.065 43.053 42.059 -0.119 0.000 1.270 59 L HN 0.690 nan 8.230 nan 0.000 0.415 60 H N 4.004 123.064 119.070 -0.016 0.000 2.529 60 H HA 0.469 5.026 4.556 0.000 0.000 0.348 60 H C -1.079 174.212 175.328 -0.062 0.000 1.079 60 H CA -0.469 55.554 56.048 -0.042 0.000 1.198 60 H CB 1.984 31.738 29.762 -0.014 0.000 1.521 60 H HN 0.736 nan 8.280 nan 0.000 0.514 61 C N 3.734 123.046 119.300 0.020 0.000 2.547 61 C HA 0.333 4.793 4.460 0.000 0.000 0.313 61 C C -0.356 174.625 174.990 -0.015 0.000 1.191 61 C CA -0.784 58.215 59.018 -0.031 0.000 1.474 61 C CB 0.485 28.151 27.740 -0.123 0.000 2.081 61 C HN 0.784 nan 8.230 nan 0.000 0.476 62 K N 5.595 125.990 120.400 -0.009 0.000 2.244 62 K HA 0.263 4.583 4.320 0.000 0.000 0.263 62 K C 0.952 177.548 176.600 -0.008 0.000 1.103 62 K CA -0.194 56.091 56.287 -0.004 0.000 0.966 62 K CB 0.705 33.207 32.500 0.003 0.000 1.429 62 K HN 0.695 nan 8.250 nan 0.000 0.434 63 L N 2.087 123.302 121.223 -0.013 0.000 2.187 63 L HA -0.227 4.113 4.340 0.000 0.000 0.213 63 L C 2.484 179.366 176.870 0.020 0.000 1.100 63 L CA 1.050 55.888 54.840 -0.003 0.000 0.765 63 L CB -0.374 41.684 42.059 -0.001 0.000 0.904 63 L HN 0.625 nan 8.230 nan 0.000 0.437 64 E N 0.413 120.621 120.200 0.014 0.000 2.274 64 E HA -0.195 4.156 4.350 0.000 0.000 0.194 64 E C 1.836 178.444 176.600 0.014 0.000 0.996 64 E CA 1.711 58.120 56.400 0.015 0.000 0.840 64 E CB -0.673 29.033 29.700 0.009 0.000 0.772 64 E HN 0.563 nan 8.360 nan 0.000 0.491 65 T N -0.893 113.670 114.554 0.014 0.000 3.035 65 T HA 0.069 4.420 4.350 0.000 0.000 0.268 65 T C 1.075 175.789 174.700 0.022 0.000 1.109 65 T CA 0.180 62.285 62.100 0.008 0.000 1.119 65 T CB -0.360 68.515 68.868 0.011 0.000 0.900 65 T HN -0.040 nan 8.240 nan 0.000 0.503 66 V N 2.360 122.305 119.914 0.053 0.000 2.521 66 V HA 0.242 4.362 4.120 0.000 0.000 0.286 66 V C 1.333 177.466 176.094 0.066 0.000 1.034 66 V CA 0.120 62.478 62.300 0.097 0.000 1.045 66 V CB 0.930 32.861 31.823 0.180 0.000 0.974 66 V HN 0.396 nan 8.190 nan 0.000 0.480 67 E N 2.747 122.976 120.200 0.049 0.000 2.306 67 E HA 0.107 4.457 4.350 0.000 0.000 0.201 67 E C 0.628 177.238 176.600 0.016 0.000 0.874 67 E CA 0.616 57.027 56.400 0.018 0.000 0.972 67 E CB 0.646 30.339 29.700 -0.012 0.000 0.957 67 E HN 0.861 nan 8.360 nan 0.000 0.492 68 T N -1.348 113.219 114.554 0.021 0.000 2.893 68 T HA 0.706 5.056 4.350 0.000 0.000 0.291 68 T C -0.698 173.984 174.700 -0.030 0.000 1.028 68 T CA -0.960 61.133 62.100 -0.012 0.000 0.995 68 T CB 2.029 70.884 68.868 -0.022 0.000 1.051 68 T HN -0.150 nan 8.240 nan 0.000 0.470 69 V N 2.135 121.984 119.914 -0.107 0.000 2.444 69 V HA 0.510 4.630 4.120 0.000 0.000 0.294 69 V C -0.366 175.609 176.094 -0.198 0.000 1.022 69 V CA -0.823 61.351 62.300 -0.211 0.000 0.850 69 V CB 1.657 33.334 31.823 -0.242 0.000 0.992 69 V HN 0.885 nan 8.190 nan 0.000 0.426 70 V N 5.204 125.059 119.914 -0.097 0.000 2.394 70 V HA 0.476 4.596 4.120 0.000 0.000 0.282 70 V C -0.580 175.677 176.094 0.272 0.000 1.031 70 V CA -0.456 61.850 62.300 0.009 0.000 0.881 70 V CB 1.499 33.336 31.823 0.022 0.000 0.982 70 V HN 0.628 nan 8.190 nan 0.000 0.451 71 F N 2.998 122.934 119.950 -0.023 0.000 2.313 71 F HA 0.422 4.949 4.527 0.000 0.000 0.369 71 F C 0.312 176.189 175.800 0.129 0.000 1.109 71 F CA -1.505 56.530 58.000 0.059 0.000 1.132 71 F CB 0.725 39.719 39.000 -0.011 0.000 1.291 71 F HN 0.495 nan 8.300 nan 0.000 0.496 72 D N 3.153 123.730 120.400 0.294 0.000 2.177 72 D HA 0.517 5.158 4.640 0.000 0.000 0.247 72 D C -1.281 175.068 176.300 0.082 0.000 1.063 72 D CA -0.228 53.864 54.000 0.155 0.000 0.867 72 D CB 1.380 42.216 40.800 0.061 0.000 1.168 72 D HN 0.422 nan 8.370 nan 0.000 0.445 73 L N 3.188 124.458 121.223 0.078 0.000 2.595 73 L HA 0.400 4.740 4.340 0.000 0.000 0.259 73 L C -1.279 175.598 176.870 0.011 0.000 1.033 73 L CA 0.047 54.884 54.840 -0.005 0.000 0.901 73 L CB 0.723 42.881 42.059 0.164 0.000 1.151 73 L HN 0.514 nan 8.230 nan 0.000 0.453 74 S N 2.993 118.672 115.700 -0.034 0.000 2.685 74 S HA 0.905 5.375 4.470 0.000 0.000 0.282 74 S C -3.071 171.508 174.600 -0.036 0.000 1.159 74 S CA -1.461 56.729 58.200 -0.017 0.000 0.833 74 S CB 1.996 65.194 63.200 -0.003 0.000 1.151 74 S HN 0.260 nan 8.310 nan 0.000 0.485 85 V N 1.374 121.380 119.914 0.153 0.000 2.417 85 V HA 0.649 4.769 4.120 0.000 0.000 0.291 85 V C -0.431 175.665 176.094 0.003 0.000 1.024 85 V CA -0.576 61.776 62.300 0.088 0.000 0.861 85 V CB 1.532 33.383 31.823 0.048 0.000 0.985 85 V HN 0.856 nan 8.190 nan 0.000 0.436 86 V N 5.133 124.998 119.914 -0.082 0.000 2.483 86 V HA 0.500 4.621 4.120 0.000 0.000 0.297 86 V C -0.745 175.266 176.094 -0.139 0.000 1.027 86 V CA -0.531 61.758 62.300 -0.019 0.000 0.855 86 V CB 1.475 33.320 31.823 0.037 0.000 0.995 86 V HN 0.674 nan 8.190 nan 0.000 0.424 87 F N 4.082 124.092 119.950 0.100 0.000 2.405 87 F HA 0.610 5.138 4.527 0.000 0.000 0.355 87 F C 0.877 176.713 175.800 0.060 0.000 1.121 87 F CA -0.376 57.675 58.000 0.085 0.000 1.112 87 F CB 0.945 39.999 39.000 0.091 0.000 1.126 87 F HN 0.285 nan 8.300 nan 0.000 0.481 88 R N 1.498 122.099 120.500 0.168 0.000 2.664 88 R HA 0.254 4.594 4.340 0.000 0.000 0.286 88 R C -0.611 175.737 176.300 0.081 0.000 0.967 88 R CA -1.133 55.030 56.100 0.106 0.000 0.933 88 R CB 1.672 32.008 30.300 0.059 0.000 1.146 88 R HN 0.527 nan 8.270 nan 0.000 0.468 89 D N 1.281 121.716 120.400 0.059 0.000 2.312 89 D HA -0.057 4.583 4.640 0.000 0.000 0.244 89 D C 0.964 177.237 176.300 -0.046 0.000 1.328 89 D CA 0.246 54.253 54.000 0.011 0.000 0.965 89 D CB 0.852 41.670 40.800 0.029 0.000 1.140 89 D HN 0.502 nan 8.370 nan 0.000 0.523 90 K N -0.054 120.245 120.400 -0.168 0.000 2.366 90 K HA -0.072 4.248 4.320 0.000 0.000 0.198 90 K C 0.710 177.154 176.600 -0.259 0.000 1.044 90 K CA 0.986 57.129 56.287 -0.240 0.000 0.973 90 K CB -0.057 32.243 32.500 -0.333 0.000 0.767 90 K HN 0.376 nan 8.250 nan 0.000 0.475 91 H N 1.160 120.245 119.070 0.025 0.000 2.505 91 H HA 0.212 4.768 4.556 0.000 0.000 0.289 91 H C 0.049 175.390 175.328 0.023 0.000 1.052 91 H CA -0.016 56.045 56.048 0.021 0.000 1.156 91 H CB 0.544 30.317 29.762 0.019 0.000 1.507 91 H HN 0.258 nan 8.280 nan 0.000 0.548 92 Q N -1.468 118.383 119.800 0.085 0.000 2.385 92 Q HA -0.131 4.210 4.340 0.000 0.000 0.215 92 Q C 0.388 176.432 176.000 0.074 0.000 0.671 92 Q CA 0.836 56.679 55.803 0.067 0.000 1.335 92 Q CB -1.789 26.987 28.738 0.062 0.000 1.425 92 Q HN 0.512 nan 8.270 nan 0.000 0.781 93 A N 2.322 125.196 122.820 0.091 0.000 2.401 93 A HA 0.489 4.809 4.320 0.000 0.000 0.259 93 A C -1.920 175.712 177.584 0.080 0.000 1.103 93 A CA -0.851 51.236 52.037 0.084 0.000 0.789 93 A CB 0.176 19.234 19.000 0.096 0.000 1.035 93 A HN -0.029 nan 8.150 nan 0.000 0.491 94 P HA 0.105 nan 4.420 nan 0.000 0.276 94 P C 0.934 178.292 177.300 0.097 0.000 1.264 94 P CA 0.008 63.166 63.100 0.096 0.000 0.769 94 P CB 0.921 32.672 31.700 0.084 0.000 0.840 95 V N 2.632 122.618 119.914 0.120 0.000 2.878 95 V HA 0.179 4.299 4.120 0.000 0.000 0.250 95 V C 0.592 176.742 176.094 0.093 0.000 1.075 95 V CA 0.922 63.278 62.300 0.092 0.000 1.096 95 V CB -0.650 31.221 31.823 0.079 0.000 0.724 95 V HN 0.377 nan 8.190 nan 0.000 0.467 96 L N 0.098 121.421 121.223 0.166 0.000 2.612 96 L HA 0.652 4.992 4.340 0.000 0.000 0.256 96 L C -0.953 176.113 176.870 0.327 0.000 0.949 96 L CA -0.651 54.296 54.840 0.178 0.000 0.867 96 L CB 2.134 44.223 42.059 0.049 0.000 1.417 96 L HN 0.378 nan 8.230 nan 0.000 0.414 97 R N 3.402 124.044 120.500 0.236 0.000 2.574 97 R HA 0.909 5.249 4.340 0.000 0.000 0.288 97 R C -1.840 174.488 176.300 0.046 0.000 1.004 97 R CA -0.295 55.912 56.100 0.179 0.000 0.895 97 R CB 1.948 32.294 30.300 0.075 0.000 1.191 97 R HN 0.849 nan 8.270 nan 0.000 0.444 98 A N 3.210 126.030 122.820 0.000 0.000 2.285 98 A HA 0.726 5.046 4.320 0.000 0.000 0.310 98 A C -0.875 176.628 177.584 -0.135 0.000 1.266 98 A CA -0.527 51.295 52.037 -0.358 0.000 0.832 98 A CB 1.291 20.029 19.000 -0.437 0.000 1.163 98 A HN 0.783 nan 8.150 nan 0.000 0.499 99 A N 2.499 125.195 122.820 -0.206 0.000 2.288 99 A HA 0.648 4.968 4.320 0.000 0.000 0.320 99 A C -1.035 176.519 177.584 -0.049 0.000 1.217 99 A CA -0.438 51.567 52.037 -0.053 0.000 0.840 99 A CB 0.190 19.138 19.000 -0.087 0.000 1.179 99 A HN 0.751 nan 8.150 nan 0.000 0.504 100 W N 1.971 123.130 121.300 -0.235 0.000 2.272 100 W HA 0.558 5.218 4.660 0.000 0.000 0.318 100 W C -0.267 176.162 176.519 -0.150 0.000 1.255 100 W CA -0.287 56.948 57.345 -0.184 0.000 1.200 100 W CB 0.600 29.966 29.460 -0.157 0.000 1.170 100 W HN 0.397 nan 8.180 nan 0.000 0.549 101 L N 5.650 126.920 121.223 0.078 0.000 2.349 101 L HA 0.262 4.602 4.340 0.000 0.000 0.278 101 L C -1.514 175.388 176.870 0.053 0.000 0.996 101 L CA -1.934 52.934 54.840 0.046 0.000 0.825 101 L CB 2.229 44.313 42.059 0.042 0.000 1.243 101 L HN 0.165 nan 8.230 nan 0.000 0.412 102 P HA -0.171 nan 4.420 nan 0.000 0.218 102 P C 1.302 178.619 177.300 0.029 0.000 1.148 102 P CA 1.104 64.226 63.100 0.036 0.000 0.822 102 P CB 0.052 31.761 31.700 0.015 0.000 0.784 103 R N -1.113 119.401 120.500 0.023 0.000 2.237 103 R HA 0.010 4.350 4.340 0.000 0.000 0.219 103 R C 0.814 177.124 176.300 0.017 0.000 1.080 103 R CA 0.742 56.851 56.100 0.016 0.000 0.995 103 R CB -0.883 29.424 30.300 0.012 0.000 0.875 103 R HN 0.184 nan 8.270 nan 0.000 0.462 107 E N 0.074 120.289 120.200 0.026 0.000 2.072 107 E HA -0.034 4.316 4.350 0.000 0.000 0.191 107 E C 0.631 177.245 176.600 0.023 0.000 0.985 107 E CA 1.434 57.847 56.400 0.021 0.000 0.801 107 E CB 0.220 29.929 29.700 0.015 0.000 0.750 107 E HN 0.549 nan 8.360 nan 0.000 0.452 108 T N 1.930 116.500 114.554 0.027 0.000 2.807 108 T HA 0.331 4.681 4.350 0.000 0.000 0.279 108 T C -2.416 172.308 174.700 0.040 0.000 0.993 108 T CA -2.223 59.894 62.100 0.029 0.000 0.970 108 T CB 1.850 70.733 68.868 0.025 0.000 0.950 108 T HN -0.186 nan 8.240 nan 0.000 0.441 109 P HA 0.267 nan 4.420 nan 0.000 0.293 109 P C -0.220 177.098 177.300 0.029 0.000 1.298 109 P CA -0.498 62.624 63.100 0.038 0.000 0.757 109 P CB 0.202 31.931 31.700 0.049 0.000 1.262 110 S N -1.062 114.642 115.700 0.007 0.000 2.565 110 S HA 0.183 4.653 4.470 0.000 0.000 0.276 110 S C -1.730 172.875 174.600 0.009 0.000 1.326 110 S CA -0.812 57.384 58.200 -0.007 0.000 1.045 110 S CB 0.386 63.559 63.200 -0.045 0.000 0.918 110 S HN 0.161 nan 8.310 nan 0.000 0.505 111 P HA -0.068 nan 4.420 nan 0.000 0.216 111 P C -1.550 175.772 177.300 0.036 0.000 1.157 111 P CA 1.543 64.670 63.100 0.045 0.000 0.880 111 P CB -1.185 30.530 31.700 0.025 0.000 0.791 112 P HA -0.120 nan 4.420 nan 0.000 0.221 112 P C 1.357 178.673 177.300 0.026 0.000 1.150 112 P CA 1.347 64.445 63.100 -0.004 0.000 0.800 112 P CB -0.358 31.291 31.700 -0.085 0.000 0.787 113 E N -0.197 119.976 120.200 -0.044 0.000 2.047 113 E HA -0.189 4.161 4.350 0.000 0.000 0.191 113 E C 2.157 178.815 176.600 0.097 0.000 0.987 113 E CA 0.966 57.345 56.400 -0.035 0.000 0.799 113 E CB -0.422 29.240 29.700 -0.064 0.000 0.752 113 E HN 0.399 nan 8.360 nan 0.000 0.449 114 Q N 0.012 119.870 119.800 0.096 0.000 2.061 114 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 114 Q C 2.095 178.130 176.000 0.058 0.000 0.984 114 Q CA 1.483 57.363 55.803 0.129 0.000 0.846 114 Q CB -0.304 28.542 28.738 0.179 0.000 0.902 114 Q HN 0.275 nan 8.270 nan 0.000 0.421 115 F N 0.672 120.498 119.950 -0.206 0.000 2.163 115 F HA -0.164 4.364 4.527 0.000 0.000 0.297 115 F C 2.007 177.658 175.800 -0.248 0.000 1.094 115 F CA 1.020 58.685 58.000 -0.558 0.000 1.290 115 F CB -0.225 38.398 39.000 -0.629 0.000 1.017 115 F HN 0.211 nan 8.300 nan 0.000 0.483 116 W N 1.476 122.660 121.300 -0.194 0.000 2.333 116 W HA -0.264 4.396 4.660 0.000 0.000 0.316 116 W C 2.334 178.765 176.519 -0.147 0.000 1.215 116 W CA 2.346 59.585 57.345 -0.177 0.000 1.278 116 W CB -0.837 28.585 29.460 -0.064 0.000 1.154 116 W HN 0.156 nan 8.180 nan 0.000 0.486 117 A N 0.237 123.111 122.820 0.089 0.000 1.917 117 A HA -0.289 4.031 4.320 0.000 0.000 0.219 117 A C 1.899 179.439 177.584 -0.073 0.000 1.182 117 A CA 1.953 54.011 52.037 0.036 0.000 0.633 117 A CB -1.558 17.518 19.000 0.128 0.000 0.819 117 A HN 0.474 nan 8.150 nan 0.000 0.448 118 F N 1.681 121.485 119.950 -0.242 0.000 2.074 118 F HA -0.164 4.363 4.527 0.000 0.000 0.293 118 F C 2.794 178.429 175.800 -0.276 0.000 1.116 118 F CA 2.570 60.451 58.000 -0.197 0.000 1.212 118 F CB -0.739 38.139 39.000 -0.203 0.000 0.998 118 F HN 0.324 nan 8.300 nan 0.000 0.471 119 T N -1.624 112.617 114.554 -0.521 0.000 2.849 119 T HA -0.288 4.062 4.350 0.000 0.000 0.270 119 T C 1.770 176.256 174.700 -0.355 0.000 1.066 119 T CA 1.564 63.283 62.100 -0.634 0.000 1.130 119 T CB -0.685 67.610 68.868 -0.955 0.000 0.864 119 T HN 0.356 nan 8.240 nan 0.000 0.481 120 Q N 1.211 120.704 119.800 -0.511 0.000 2.084 120 Q HA 0.039 4.379 4.340 0.000 0.000 0.202 120 Q C 2.447 178.272 176.000 -0.291 0.000 0.978 120 Q CA 1.427 56.961 55.803 -0.448 0.000 0.844 120 Q CB -0.356 28.106 28.738 -0.459 0.000 0.898 120 Q HN 0.501 nan 8.270 nan 0.000 0.426 121 R N -1.594 118.705 120.500 -0.334 0.000 2.211 121 R HA -0.150 4.190 4.340 0.000 0.000 0.240 121 R C 0.865 176.851 176.300 -0.523 0.000 1.144 121 R CA 1.398 57.233 56.100 -0.442 0.000 0.992 121 R CB -0.045 29.891 30.300 -0.608 0.000 0.869 121 R HN 0.376 nan 8.270 nan 0.000 0.462 122 Y N -1.607 118.576 120.300 -0.195 0.000 2.426 122 Y HA 0.213 4.763 4.550 0.000 0.000 0.249 122 Y C 1.313 177.188 175.900 -0.042 0.000 1.103 122 Y CA -0.417 57.646 58.100 -0.063 0.000 1.256 122 Y CB 0.304 38.792 38.460 0.046 0.000 1.208 122 Y HN -0.066 nan 8.280 nan 0.000 0.519 123 I N -0.855 119.740 120.570 0.041 0.000 2.800 123 I HA -0.247 3.923 4.170 0.000 0.000 0.266 123 I C 1.308 177.359 176.117 -0.110 0.000 1.249 123 I CA 1.150 62.387 61.300 -0.105 0.000 1.458 123 I CB -0.347 37.574 38.000 -0.132 0.000 1.093 123 I HN 0.132 nan 8.210 nan 0.000 0.466 124 D N 1.897 122.252 120.400 -0.076 0.000 2.116 124 D HA -0.124 4.516 4.640 0.000 0.000 0.193 124 D C 1.348 177.615 176.300 -0.057 0.000 0.998 124 D CA 0.873 54.833 54.000 -0.067 0.000 0.836 124 D CB -0.315 40.445 40.800 -0.068 0.000 0.951 124 D HN 0.224 nan 8.370 nan 0.000 0.449 125 L N 2.472 123.674 121.223 -0.036 0.000 2.615 125 L HA -0.014 4.326 4.340 0.000 0.000 0.284 125 L C -1.673 175.156 176.870 -0.070 0.000 1.237 125 L CA -0.327 54.496 54.840 -0.029 0.000 0.905 125 L CB -0.197 41.866 42.059 0.008 0.000 1.149 125 L HN -0.129 nan 8.230 nan 0.000 0.499 129 V N 2.731 122.445 119.914 -0.334 0.000 2.380 129 V HA 0.395 4.515 4.120 0.000 0.000 0.286 129 V C -0.652 175.334 176.094 -0.179 0.000 1.015 129 V CA -0.452 61.732 62.300 -0.193 0.000 0.834 129 V CB 1.751 33.510 31.823 -0.107 0.000 1.009 129 V HN 0.924 nan 8.190 nan 0.000 0.428 130 D N 4.704 125.023 120.400 -0.134 0.000 2.359 130 D HA 0.350 4.990 4.640 0.000 0.000 0.250 130 D C 0.556 176.887 176.300 0.051 0.000 1.264 130 D CA 0.102 54.079 54.000 -0.039 0.000 0.911 130 D CB 1.565 42.353 40.800 -0.021 0.000 1.056 130 D HN 0.643 nan 8.370 nan 0.000 0.499 131 A N 5.019 127.904 122.820 0.108 0.000 2.701 131 A HA 0.210 4.530 4.320 0.000 0.000 0.297 131 A C 0.527 178.215 177.584 0.173 0.000 1.197 131 A CA -0.504 51.603 52.037 0.116 0.000 0.963 131 A CB 0.093 19.147 19.000 0.090 0.000 1.175 131 A HN 0.434 nan 8.150 nan 0.000 0.531 132 R N 1.341 121.988 120.500 0.244 0.000 2.234 132 R HA 0.177 4.517 4.340 0.000 0.000 0.324 132 R C -0.373 176.097 176.300 0.284 0.000 1.054 132 R CA -0.539 55.764 56.100 0.338 0.000 0.912 132 R CB 0.535 31.150 30.300 0.525 0.000 1.030 132 R HN 0.290 nan 8.270 nan 0.000 0.455 133 N N 3.031 121.842 118.700 0.186 0.000 2.466 133 N HA -0.016 4.724 4.740 0.000 0.000 0.263 133 N C 0.829 176.373 175.510 0.057 0.000 1.178 133 N CA 0.125 53.238 53.050 0.106 0.000 0.983 133 N CB 0.469 38.989 38.487 0.055 0.000 1.331 133 N HN 0.500 nan 8.380 nan 0.000 0.500 134 R N 2.469 122.987 120.500 0.031 0.000 2.127 134 R HA -0.125 4.215 4.340 0.000 0.000 0.238 134 R C 1.288 177.511 176.300 -0.129 0.000 1.134 134 R CA 1.456 57.437 56.100 -0.198 0.000 0.975 134 R CB 0.196 30.359 30.300 -0.228 0.000 0.865 134 R HN 0.637 nan 8.270 nan 0.000 0.447 135 Q N 0.061 119.835 119.800 -0.044 0.000 2.234 135 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 135 Q C 1.944 177.916 176.000 -0.047 0.000 0.980 135 Q CA 1.313 57.102 55.803 -0.023 0.000 0.869 135 Q CB -0.028 28.704 28.738 -0.009 0.000 0.912 135 Q HN 0.440 nan 8.270 nan 0.000 0.436 136 L N -0.829 120.351 121.223 -0.072 0.000 2.313 136 L HA -0.072 4.268 4.340 0.000 0.000 0.214 136 L C 2.043 178.812 176.870 -0.169 0.000 1.119 136 L CA 0.310 55.097 54.840 -0.088 0.000 0.809 136 L CB -0.127 41.896 42.059 -0.060 0.000 0.933 136 L HN 0.058 nan 8.230 nan 0.000 0.449 137 V N -0.976 118.759 119.914 -0.298 0.000 2.535 137 V HA -0.026 4.094 4.120 0.000 0.000 0.246 137 V C 0.849 176.475 176.094 -0.780 0.000 1.045 137 V CA 1.109 63.048 62.300 -0.602 0.000 1.058 137 V CB -0.238 31.010 31.823 -0.958 0.000 0.689 137 V HN 0.080 nan 8.190 nan 0.000 0.461 138 F N 0.000 119.826 119.950 -0.206 0.000 2.286 138 F HA 0.000 4.527 4.527 0.000 0.000 0.279 138 F CA 0.000 57.907 58.000 -0.154 0.000 1.383 138 F CB 0.000 38.888 39.000 -0.186 0.000 1.145 138 F HN 0.000 nan 8.300 nan 0.000 0.574