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 2b9p_1_R DATA FIRST_RESID 14 DATA SEQUENCE SSHRLALYRN QAKSLLTHGR ITTTVPKAKE LRGFVDHLIH LAKRGDLHAR DATA SEQUENCE RLVLRDLQDV KLVRKLFDEI APRYRDRQGG YTRVLKLAER RRGDGAPLAL DATA SEQUENCE VELVE 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.369 174.600 -0.384 0.000 1.055 14 S CA 0.000 58.053 58.200 -0.246 0.000 1.107 14 S CB 0.000 63.029 63.200 -0.284 0.000 0.593 15 S N 1.997 117.342 115.700 -0.591 0.000 2.465 15 S HA -0.078 4.392 4.470 0.000 0.000 0.241 15 S C 1.442 175.833 174.600 -0.348 0.000 1.000 15 S CA 1.568 59.519 58.200 -0.416 0.000 0.964 15 S CB -0.874 62.123 63.200 -0.339 0.000 0.763 15 S HN 0.672 nan 8.310 nan 0.000 0.512 16 H N 0.983 120.008 119.070 -0.076 0.000 2.388 16 H HA 0.256 4.812 4.556 0.000 0.000 0.304 16 H C 2.093 177.305 175.328 -0.194 0.000 1.049 16 H CA 0.359 56.346 56.048 -0.102 0.000 1.371 16 H CB -0.431 29.282 29.762 -0.081 0.000 1.436 16 H HN 0.163 nan 8.280 nan 0.000 0.544 17 R N 1.472 121.890 120.500 -0.136 0.000 2.168 17 R HA -0.148 4.192 4.340 0.000 0.000 0.242 17 R C 2.428 178.317 176.300 -0.686 0.000 1.123 17 R CA 0.830 56.693 56.100 -0.395 0.000 0.928 17 R CB -1.212 28.975 30.300 -0.189 0.000 0.873 17 R HN 0.280 nan 8.270 nan 0.000 0.434 18 L N 0.351 121.397 121.223 -0.296 0.000 1.908 18 L HA -0.223 4.117 4.340 0.000 0.000 0.227 18 L C 2.075 178.893 176.870 -0.088 0.000 1.087 18 L CA 2.474 57.246 54.840 -0.113 0.000 0.797 18 L CB -1.647 40.383 42.059 -0.048 0.000 0.893 18 L HN 0.328 nan 8.230 nan 0.000 0.432 19 A N 0.742 123.533 122.820 -0.047 0.000 1.771 19 A HA -0.354 3.966 4.320 0.000 0.000 0.290 19 A C 2.166 179.756 177.584 0.010 0.000 3.024 19 A CA 3.176 55.212 52.037 -0.002 0.000 0.911 19 A CB -1.750 17.250 19.000 -0.001 0.000 0.802 19 A HN 0.774 nan 8.150 nan 0.000 0.514 20 L N -1.035 120.144 121.223 -0.073 0.000 2.046 20 L HA -0.303 4.037 4.340 0.000 0.000 0.245 20 L C 2.057 178.991 176.870 0.106 0.000 1.090 20 L CA 3.050 57.853 54.840 -0.061 0.000 0.852 20 L CB -1.881 40.035 42.059 -0.238 0.000 0.923 20 L HN 0.727 nan 8.230 nan 0.000 0.431 21 Y N -0.218 120.192 120.300 0.183 0.000 2.466 21 Y HA -0.473 4.077 4.550 0.000 0.000 0.248 21 Y C 2.791 178.920 175.900 0.381 0.000 1.383 21 Y CA 2.024 60.355 58.100 0.385 0.000 1.000 21 Y CB -1.028 37.655 38.460 0.370 0.000 0.797 21 Y HN 0.477 nan 8.280 nan 0.000 0.538 22 R N 1.035 121.801 120.500 0.443 0.000 2.433 22 R HA -0.259 4.081 4.340 0.000 0.000 0.183 22 R C 2.178 178.575 176.300 0.163 0.000 0.879 22 R CA 1.890 58.154 56.100 0.274 0.000 0.951 22 R CB -0.744 29.655 30.300 0.165 0.000 0.654 22 R HN 0.507 nan 8.270 nan 0.000 0.504 23 N N 0.384 119.146 118.700 0.102 0.000 2.144 23 N HA -0.302 4.438 4.740 0.000 0.000 0.195 23 N C 1.453 176.997 175.510 0.056 0.000 1.006 23 N CA 2.398 55.484 53.050 0.061 0.000 0.880 23 N CB -0.466 38.048 38.487 0.045 0.000 1.018 23 N HN 0.553 nan 8.380 nan 0.000 0.443 24 Q N 0.166 120.022 119.800 0.093 0.000 2.020 24 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 24 Q C 2.420 178.452 176.000 0.054 0.000 0.982 24 Q CA 1.847 57.703 55.803 0.089 0.000 0.838 24 Q CB -0.371 28.451 28.738 0.142 0.000 0.899 24 Q HN 0.601 nan 8.270 nan 0.000 0.423 25 A N 1.809 124.668 122.820 0.065 0.000 1.903 25 A HA -0.294 4.026 4.320 0.000 0.000 0.219 25 A C 1.914 179.458 177.584 -0.067 0.000 1.191 25 A CA 1.985 53.987 52.037 -0.058 0.000 0.638 25 A CB -0.506 18.386 19.000 -0.181 0.000 0.823 25 A HN 0.254 nan 8.150 nan 0.000 0.451 26 K N -0.377 120.004 120.400 -0.031 0.000 1.983 26 K HA -0.110 4.210 4.320 0.000 0.000 0.225 26 K C 2.205 178.750 176.600 -0.093 0.000 1.030 26 K CA 1.406 57.663 56.287 -0.050 0.000 1.027 26 K CB -0.708 31.780 32.500 -0.020 0.000 0.757 26 K HN 0.365 nan 8.250 nan 0.000 0.444 27 S N 1.451 117.097 115.700 -0.090 0.000 2.444 27 S HA -0.264 4.206 4.470 0.000 0.000 0.274 27 S C 1.677 176.112 174.600 -0.274 0.000 1.130 27 S CA 1.793 59.888 58.200 -0.175 0.000 1.243 27 S CB -0.729 62.430 63.200 -0.068 0.000 1.166 27 S HN 0.282 nan 8.310 nan 0.000 0.439 28 L N 2.176 123.323 121.223 -0.127 0.000 1.952 28 L HA -0.161 4.179 4.340 0.000 0.000 0.236 28 L C 2.159 178.956 176.870 -0.123 0.000 1.092 28 L CA 1.963 56.753 54.840 -0.084 0.000 0.817 28 L CB -1.573 40.471 42.059 -0.024 0.000 0.907 28 L HN 0.315 nan 8.230 nan 0.000 0.438 29 L N -0.086 121.073 121.223 -0.107 0.000 2.195 29 L HA -0.358 3.982 4.340 0.000 0.000 0.225 29 L C 2.521 179.321 176.870 -0.116 0.000 1.096 29 L CA 2.585 57.359 54.840 -0.110 0.000 0.814 29 L CB -2.478 39.511 42.059 -0.117 0.000 0.901 29 L HN 0.461 nan 8.230 nan 0.000 0.446 30 T N -1.516 112.925 114.554 -0.187 0.000 2.652 30 T HA -0.182 4.168 4.350 0.000 0.000 0.267 30 T C 1.706 176.335 174.700 -0.119 0.000 1.039 30 T CA 1.823 63.790 62.100 -0.220 0.000 1.153 30 T CB -0.227 68.396 68.868 -0.409 0.000 0.863 30 T HN 0.441 nan 8.240 nan 0.000 0.428 31 H N -0.021 119.046 119.070 -0.004 0.000 2.418 31 H HA 0.351 4.907 4.556 0.000 0.000 0.300 31 H C 1.863 177.194 175.328 0.005 0.000 1.041 31 H CA 0.692 56.742 56.048 0.003 0.000 1.364 31 H CB -0.454 29.313 29.762 0.009 0.000 1.439 31 H HN 0.525 nan 8.280 nan 0.000 0.540 32 G N 1.639 110.497 108.800 0.096 0.000 2.325 32 G HA2 -0.226 3.734 3.960 0.000 0.000 0.248 32 G HA3 -0.226 3.734 3.960 0.000 0.000 0.248 32 G C -0.341 174.611 174.900 0.087 0.000 1.108 32 G CA 0.081 45.220 45.100 0.064 0.000 0.881 32 G HN 0.737 nan 8.290 nan 0.000 0.494 33 R N -1.589 118.969 120.500 0.096 0.000 5.072 33 R HA 0.144 4.484 4.340 0.000 0.000 0.283 33 R C -1.157 175.204 176.300 0.101 0.000 0.770 33 R CA -0.909 55.245 56.100 0.088 0.000 1.322 33 R CB -1.018 29.328 30.300 0.076 0.000 1.428 33 R HN 0.330 nan 8.270 nan 0.000 0.616 34 I N 1.664 122.291 120.570 0.094 0.000 3.861 34 I HA 0.578 4.748 4.170 0.000 0.000 0.262 34 I C 0.361 176.520 176.117 0.070 0.000 1.269 34 I CA -1.120 60.240 61.300 0.100 0.000 1.140 34 I CB 2.216 40.282 38.000 0.110 0.000 1.424 34 I HN 0.690 nan 8.210 nan 0.000 0.527 35 T N 1.479 116.073 114.554 0.066 0.000 3.141 35 T HA 0.435 4.785 4.350 0.000 0.000 0.377 35 T C -0.248 174.483 174.700 0.050 0.000 1.258 35 T CA -0.344 61.786 62.100 0.050 0.000 1.263 35 T CB 0.640 69.530 68.868 0.038 0.000 1.066 35 T HN 0.457 nan 8.240 nan 0.000 0.546 36 T N 2.076 116.663 114.554 0.054 0.000 2.926 36 T HA 0.661 5.011 4.350 0.000 0.000 0.289 36 T C 0.584 175.313 174.700 0.048 0.000 1.054 36 T CA -0.801 61.331 62.100 0.053 0.000 1.015 36 T CB 1.667 70.574 68.868 0.066 0.000 1.167 36 T HN 0.632 nan 8.240 nan 0.000 0.526 37 T N -0.344 114.236 114.554 0.044 0.000 2.856 37 T HA 0.346 4.696 4.350 0.000 0.000 0.306 37 T C 1.526 176.252 174.700 0.044 0.000 1.062 37 T CA -0.573 61.550 62.100 0.039 0.000 1.083 37 T CB 0.144 69.031 68.868 0.033 0.000 0.984 37 T HN 0.331 nan 8.240 nan 0.000 0.542 38 V N 3.705 123.641 119.914 0.038 0.000 2.364 38 V HA -0.279 3.841 4.120 0.000 0.000 0.195 38 V C -0.354 175.770 176.094 0.050 0.000 0.857 38 V CA 2.201 64.524 62.300 0.039 0.000 1.016 38 V CB -1.956 29.886 31.823 0.032 0.000 0.734 38 V HN 0.906 nan 8.190 nan 0.000 0.549 39 P HA -0.278 nan 4.420 nan 0.000 0.229 39 P C 1.535 178.887 177.300 0.087 0.000 0.791 39 P CA 2.431 65.570 63.100 0.065 0.000 1.091 39 P CB -0.320 31.416 31.700 0.060 0.000 0.715 40 K N -1.188 119.267 120.400 0.091 0.000 2.528 40 K HA -0.362 3.958 4.320 0.000 0.000 0.204 40 K C 2.006 178.687 176.600 0.134 0.000 0.852 40 K CA 2.702 59.058 56.287 0.115 0.000 0.955 40 K CB -1.448 31.102 32.500 0.084 0.000 1.245 40 K HN 0.250 nan 8.250 nan 0.000 0.546 41 A N 0.950 123.830 122.820 0.100 0.000 1.841 41 A HA -0.236 4.084 4.320 0.000 0.000 0.216 41 A C 1.974 179.614 177.584 0.095 0.000 1.199 41 A CA 2.155 54.249 52.037 0.094 0.000 0.621 41 A CB -0.589 18.454 19.000 0.072 0.000 0.835 41 A HN 0.362 nan 8.150 nan 0.000 0.445 42 K N -0.926 119.521 120.400 0.078 0.000 2.227 42 K HA -0.274 4.046 4.320 0.000 0.000 0.208 42 K C 1.878 178.522 176.600 0.073 0.000 1.045 42 K CA 2.142 58.469 56.287 0.066 0.000 0.931 42 K CB -0.090 32.444 32.500 0.056 0.000 0.721 42 K HN 0.540 nan 8.250 nan 0.000 0.469 43 E N -0.084 120.178 120.200 0.104 0.000 2.075 43 E HA 0.001 4.351 4.350 0.000 0.000 0.193 43 E C 1.480 178.142 176.600 0.102 0.000 0.950 43 E CA 0.050 56.505 56.400 0.092 0.000 0.859 43 E CB -0.496 29.302 29.700 0.163 0.000 0.846 43 E HN -0.006 nan 8.360 nan 0.000 0.467 44 L N 1.955 123.298 121.223 0.200 0.000 2.356 44 L HA -0.315 4.025 4.340 0.000 0.000 0.219 44 L C 1.886 178.828 176.870 0.120 0.000 1.095 44 L CA 1.817 56.788 54.840 0.218 0.000 0.784 44 L CB -0.484 41.694 42.059 0.200 0.000 0.890 44 L HN 0.153 nan 8.230 nan 0.000 0.441 45 R N -0.752 119.808 120.500 0.099 0.000 2.150 45 R HA -0.076 4.264 4.340 0.000 0.000 0.197 45 R C 2.103 178.458 176.300 0.091 0.000 1.084 45 R CA 1.447 57.596 56.100 0.082 0.000 0.998 45 R CB -1.032 29.311 30.300 0.073 0.000 0.737 45 R HN 0.297 nan 8.270 nan 0.000 0.503 46 G N 1.316 110.165 108.800 0.083 0.000 2.864 46 G HA2 -0.441 3.519 3.960 0.000 0.000 0.250 46 G HA3 -0.441 3.519 3.960 0.000 0.000 0.250 46 G C 1.139 176.142 174.900 0.173 0.000 1.154 46 G CA 1.477 46.635 45.100 0.096 0.000 0.755 46 G HN 0.517 nan 8.290 nan 0.000 0.697 47 F N 1.509 121.421 119.950 -0.063 0.000 2.187 47 F HA -0.247 4.280 4.527 0.000 0.000 0.307 47 F C 2.837 178.680 175.800 0.070 0.000 1.337 47 F CA 1.954 59.931 58.000 -0.039 0.000 1.245 47 F CB -1.168 37.682 39.000 -0.251 0.000 0.909 47 F HN 0.143 nan 8.300 nan 0.000 0.578 48 V N 0.924 120.599 119.914 -0.399 0.000 2.279 48 V HA -0.500 3.620 4.120 0.000 0.000 0.258 48 V C 2.252 178.259 176.094 -0.145 0.000 1.078 48 V CA 2.374 64.434 62.300 -0.400 0.000 1.096 48 V CB -1.431 30.290 31.823 -0.169 0.000 0.740 48 V HN 0.645 nan 8.190 nan 0.000 0.465 49 D N -0.789 119.624 120.400 0.021 0.000 2.564 49 D HA -0.305 4.335 4.640 0.000 0.000 0.209 49 D C 1.902 178.299 176.300 0.160 0.000 1.075 49 D CA 2.447 56.531 54.000 0.141 0.000 0.922 49 D CB -0.614 40.286 40.800 0.167 0.000 1.186 49 D HN 0.795 nan 8.370 nan 0.000 0.487 50 H N 0.446 119.580 119.070 0.107 0.000 2.280 50 H HA -0.226 4.330 4.556 0.000 0.000 0.284 50 H C 2.448 177.836 175.328 0.099 0.000 1.108 50 H CA 2.671 58.790 56.048 0.119 0.000 1.163 50 H CB -1.020 28.832 29.762 0.149 0.000 1.358 50 H HN 0.243 nan 8.280 nan 0.000 0.505 51 L N -0.327 120.759 121.223 -0.229 0.000 2.017 51 L HA -0.352 3.988 4.340 0.000 0.000 0.234 51 L C 2.806 179.537 176.870 -0.232 0.000 1.097 51 L CA 2.062 56.725 54.840 -0.296 0.000 0.816 51 L CB -0.878 40.998 42.059 -0.305 0.000 0.914 51 L HN 0.492 nan 8.230 nan 0.000 0.444 52 I N -1.097 119.359 120.570 -0.191 0.000 2.720 52 I HA -0.551 3.619 4.170 0.000 0.000 0.208 52 I C 2.449 178.395 176.117 -0.285 0.000 0.908 52 I CA 2.016 63.157 61.300 -0.265 0.000 1.222 52 I CB -0.686 37.169 38.000 -0.241 0.000 0.933 52 I HN 0.475 nan 8.210 nan 0.000 0.360 53 H N -0.039 118.877 119.070 -0.257 0.000 2.509 53 H HA -0.247 4.309 4.556 0.000 0.000 0.290 53 H C 1.826 177.028 175.328 -0.210 0.000 1.125 53 H CA 1.999 57.949 56.048 -0.165 0.000 1.156 53 H CB 0.100 29.878 29.762 0.028 0.000 1.341 53 H HN 0.188 nan 8.280 nan 0.000 0.522 54 L N -0.324 120.803 121.223 -0.161 0.000 2.145 54 L HA 0.076 4.416 4.340 0.000 0.000 0.201 54 L C 3.008 179.683 176.870 -0.326 0.000 1.075 54 L CA 1.387 56.163 54.840 -0.107 0.000 0.773 54 L CB -1.260 40.784 42.059 -0.025 0.000 0.936 54 L HN 0.164 nan 8.230 nan 0.000 0.451 55 A N -0.174 122.340 122.820 -0.510 0.000 2.009 55 A HA -0.289 4.031 4.320 0.000 0.000 0.222 55 A C 2.307 179.049 177.584 -1.404 0.000 1.175 55 A CA 1.981 53.162 52.037 -1.427 0.000 0.651 55 A CB -0.504 18.112 19.000 -0.640 0.000 0.815 55 A HN 0.424 nan 8.150 nan 0.000 0.459 56 K N -0.958 118.990 120.400 -0.754 0.000 1.984 56 K HA -0.112 4.208 4.320 0.000 0.000 0.209 56 K C 2.288 178.638 176.600 -0.416 0.000 1.046 56 K CA 1.226 57.183 56.287 -0.549 0.000 0.934 56 K CB -0.286 31.905 32.500 -0.516 0.000 0.717 56 K HN 0.396 nan 8.250 nan 0.000 0.438 57 R N 0.227 120.549 120.500 -0.297 0.000 2.162 57 R HA -0.162 4.178 4.340 0.000 0.000 0.245 57 R C 0.640 176.910 176.300 -0.051 0.000 1.129 57 R CA 1.403 57.441 56.100 -0.102 0.000 0.940 57 R CB -0.818 29.498 30.300 0.028 0.000 0.875 57 R HN 0.507 nan 8.270 nan 0.000 0.437 58 G N 2.720 111.482 108.800 -0.063 0.000 2.686 58 G HA2 -0.186 3.774 3.960 0.000 0.000 0.211 58 G HA3 -0.186 3.774 3.960 0.000 0.000 0.211 58 G C -0.960 174.283 174.900 0.572 0.000 0.829 58 G CA 0.370 45.755 45.100 0.475 0.000 0.993 58 G HN 0.651 nan 8.290 nan 0.000 0.330 59 D N 0.144 120.862 120.400 0.529 0.000 3.072 59 D HA 0.200 4.840 4.640 0.000 0.000 0.282 59 D C 1.341 177.650 176.300 0.015 0.000 1.110 59 D CA -0.105 53.994 54.000 0.164 0.000 0.723 59 D CB -0.270 40.623 40.800 0.155 0.000 1.350 59 D HN 1.651 nan 8.370 nan 0.000 0.451 60 L N -0.954 120.269 121.223 -0.000 0.000 2.331 60 L HA -0.406 3.934 4.340 0.000 0.000 0.245 60 L C 1.758 178.597 176.870 -0.052 0.000 1.126 60 L CA 2.011 56.829 54.840 -0.036 0.000 0.834 60 L CB -1.777 40.295 42.059 0.022 0.000 0.982 60 L HN 0.580 nan 8.230 nan 0.000 0.432 61 H N 0.497 119.551 119.070 -0.026 0.000 2.894 61 H HA -0.237 4.319 4.556 0.000 0.000 0.299 61 H C 2.353 177.674 175.328 -0.013 0.000 1.022 61 H CA 1.856 57.900 56.048 -0.005 0.000 1.061 61 H CB -0.626 29.153 29.762 0.029 0.000 1.519 61 H HN 0.641 nan 8.280 nan 0.000 0.783 62 A N 1.304 124.262 122.820 0.228 0.000 1.762 62 A HA -0.412 3.908 4.320 0.000 0.000 0.285 62 A C 2.403 180.003 177.584 0.027 0.000 2.926 62 A CA 3.390 55.572 52.037 0.240 0.000 0.873 62 A CB -1.312 18.040 19.000 0.585 0.000 0.820 62 A HN 0.626 nan 8.150 nan 0.000 0.524 63 R N -0.660 119.609 120.500 -0.384 0.000 2.096 63 R HA -0.223 4.117 4.340 0.000 0.000 0.240 63 R C 2.481 178.636 176.300 -0.242 0.000 1.139 63 R CA 1.803 57.536 56.100 -0.611 0.000 0.952 63 R CB -0.604 29.240 30.300 -0.760 0.000 0.854 63 R HN 0.851 nan 8.270 nan 0.000 0.436 64 R N 1.399 121.802 120.500 -0.163 0.000 2.200 64 R HA -0.120 4.220 4.340 0.000 0.000 0.234 64 R C 1.737 178.009 176.300 -0.046 0.000 1.127 64 R CA 1.339 57.374 56.100 -0.108 0.000 0.989 64 R CB -0.433 29.789 30.300 -0.131 0.000 0.869 64 R HN 0.292 nan 8.270 nan 0.000 0.459 65 L N 0.566 121.787 121.223 -0.003 0.000 2.035 65 L HA -0.094 4.246 4.340 0.000 0.000 0.207 65 L C 2.438 179.336 176.870 0.048 0.000 1.173 65 L CA 0.864 55.735 54.840 0.052 0.000 0.852 65 L CB -0.533 41.590 42.059 0.106 0.000 0.946 65 L HN -0.055 nan 8.230 nan 0.000 0.483 66 V N 0.879 120.833 119.914 0.066 0.000 2.352 66 V HA -0.475 3.645 4.120 0.000 0.000 0.247 66 V C 2.329 178.439 176.094 0.027 0.000 1.073 66 V CA 2.561 64.893 62.300 0.054 0.000 1.104 66 V CB -1.102 30.773 31.823 0.086 0.000 0.847 66 V HN 0.560 nan 8.190 nan 0.000 0.472 67 L N 0.143 121.355 121.223 -0.018 0.000 1.956 67 L HA -0.267 4.073 4.340 0.000 0.000 0.216 67 L C 2.517 179.392 176.870 0.009 0.000 1.073 67 L CA 2.901 57.727 54.840 -0.023 0.000 0.762 67 L CB -1.311 40.710 42.059 -0.063 0.000 0.889 67 L HN 0.422 nan 8.230 nan 0.000 0.433 68 R N -0.406 120.100 120.500 0.010 0.000 2.335 68 R HA -0.295 4.045 4.340 0.000 0.000 0.263 68 R C 1.680 178.014 176.300 0.057 0.000 1.110 68 R CA 2.796 58.914 56.100 0.029 0.000 0.973 68 R CB -0.224 30.102 30.300 0.043 0.000 0.915 68 R HN 0.643 nan 8.270 nan 0.000 0.466 69 D N -0.888 119.566 120.400 0.091 0.000 2.429 69 D HA 0.003 4.643 4.640 0.000 0.000 0.242 69 D C 1.952 178.311 176.300 0.098 0.000 1.076 69 D CA 0.793 54.874 54.000 0.134 0.000 0.955 69 D CB -0.520 40.435 40.800 0.258 0.000 1.076 69 D HN 0.096 nan 8.370 nan 0.000 0.448 70 L N -0.135 121.134 121.223 0.076 0.000 2.034 70 L HA -0.209 4.131 4.340 0.000 0.000 0.217 70 L C 0.166 177.050 176.870 0.022 0.000 1.077 70 L CA 1.225 56.086 54.840 0.036 0.000 0.769 70 L CB -0.870 41.188 42.059 -0.003 0.000 0.890 70 L HN 0.277 nan 8.230 nan 0.000 0.435 71 Q N 0.828 120.636 119.800 0.013 0.000 2.387 71 Q HA -0.188 4.152 4.340 0.000 0.000 0.342 71 Q C -0.705 175.290 176.000 -0.008 0.000 1.318 71 Q CA 0.816 56.620 55.803 0.002 0.000 0.909 71 Q CB -0.924 27.820 28.738 0.010 0.000 1.032 71 Q HN 0.570 nan 8.270 nan 0.000 0.308 72 D N 0.632 121.020 120.400 -0.020 0.000 2.595 72 D HA 0.018 4.658 4.640 0.000 0.000 0.116 72 D C 0.250 176.530 176.300 -0.032 0.000 0.921 72 D CA 0.321 54.307 54.000 -0.023 0.000 1.468 72 D CB -0.012 40.776 40.800 -0.020 0.000 3.232 72 D HN 0.045 nan 8.370 nan 0.000 0.781 73 V N 5.150 125.043 119.914 -0.035 0.000 2.271 73 V HA -0.316 3.804 4.120 0.000 0.000 0.237 73 V C 2.388 178.462 176.094 -0.034 0.000 1.007 73 V CA 2.264 64.540 62.300 -0.040 0.000 1.007 73 V CB -1.088 30.714 31.823 -0.035 0.000 0.656 73 V HN 0.766 nan 8.190 nan 0.000 0.482 74 K N -0.575 119.809 120.400 -0.027 0.000 2.524 74 K HA -0.324 3.996 4.320 0.000 0.000 0.160 74 K C 1.388 177.973 176.600 -0.025 0.000 0.676 74 K CA 2.422 58.695 56.287 -0.022 0.000 0.876 74 K CB -1.416 31.072 32.500 -0.020 0.000 0.330 74 K HN 0.326 nan 8.250 nan 0.000 1.027 75 L N -0.013 121.193 121.223 -0.029 0.000 2.040 75 L HA -0.356 3.984 4.340 0.000 0.000 0.247 75 L C 2.036 178.891 176.870 -0.025 0.000 1.056 75 L CA 1.534 56.354 54.840 -0.033 0.000 0.954 75 L CB -0.741 41.292 42.059 -0.043 0.000 0.949 75 L HN 0.499 nan 8.230 nan 0.000 0.440 76 V N -1.214 118.684 119.914 -0.027 0.000 1.578 76 V HA -0.542 3.578 4.120 0.000 0.000 0.128 76 V C 2.324 178.416 176.094 -0.003 0.000 1.207 76 V CA 2.822 65.107 62.300 -0.025 0.000 2.497 76 V CB -1.328 30.460 31.823 -0.058 0.000 0.879 76 V HN 0.553 nan 8.190 nan 0.000 0.464 77 R N -0.141 120.342 120.500 -0.028 0.000 2.082 77 R HA -0.210 4.130 4.340 0.000 0.000 0.228 77 R C 2.389 178.710 176.300 0.034 0.000 1.140 77 R CA 2.046 58.144 56.100 -0.002 0.000 0.920 77 R CB -0.534 29.751 30.300 -0.025 0.000 0.828 77 R HN 0.722 nan 8.270 nan 0.000 0.430 78 K N 1.001 121.402 120.400 0.002 0.000 2.108 78 K HA -0.268 4.052 4.320 0.000 0.000 0.219 78 K C 2.067 178.659 176.600 -0.014 0.000 1.054 78 K CA 2.191 58.473 56.287 -0.009 0.000 0.945 78 K CB -0.402 32.085 32.500 -0.023 0.000 0.728 78 K HN 0.256 nan 8.250 nan 0.000 0.462 79 L N -0.412 120.801 121.223 -0.016 0.000 2.007 79 L HA -0.125 4.215 4.340 0.000 0.000 0.205 79 L C 2.248 179.092 176.870 -0.042 0.000 1.073 79 L CA 1.597 56.400 54.840 -0.062 0.000 0.744 79 L CB -0.602 41.408 42.059 -0.083 0.000 0.898 79 L HN 0.249 nan 8.230 nan 0.000 0.435 80 F N 2.000 121.873 119.950 -0.127 0.000 2.048 80 F HA -0.389 4.138 4.527 0.000 0.000 0.296 80 F C 2.529 178.266 175.800 -0.105 0.000 1.109 80 F CA 2.606 60.536 58.000 -0.118 0.000 1.214 80 F CB -0.405 38.542 39.000 -0.087 0.000 0.963 80 F HN 0.500 nan 8.300 nan 0.000 0.491 81 D N -0.840 119.630 120.400 0.117 0.000 2.128 81 D HA -0.134 4.506 4.640 0.000 0.000 0.213 81 D C 1.827 178.108 176.300 -0.031 0.000 0.983 81 D CA 0.877 54.896 54.000 0.031 0.000 0.889 81 D CB -1.160 39.666 40.800 0.043 0.000 1.018 81 D HN 0.156 nan 8.370 nan 0.000 0.448 82 E N 0.648 120.833 120.200 -0.026 0.000 2.194 82 E HA -0.228 4.122 4.350 0.000 0.000 0.246 82 E C 2.240 178.791 176.600 -0.082 0.000 0.974 82 E CA 1.291 57.664 56.400 -0.045 0.000 0.949 82 E CB -0.612 29.060 29.700 -0.046 0.000 0.896 82 E HN 0.378 nan 8.360 nan 0.000 0.550 83 I N 0.635 121.123 120.570 -0.137 0.000 2.086 83 I HA -0.223 3.947 4.170 0.000 0.000 0.233 83 I C 2.472 178.426 176.117 -0.272 0.000 1.060 83 I CA 1.340 62.504 61.300 -0.226 0.000 1.326 83 I CB -2.066 35.719 38.000 -0.358 0.000 1.067 83 I HN 0.262 nan 8.210 nan 0.000 0.398 84 A N 2.034 124.639 122.820 -0.358 0.000 1.818 84 A HA -0.320 4.000 4.320 0.000 0.000 0.310 84 A C 0.167 177.613 177.584 -0.229 0.000 3.572 84 A CA 3.622 55.429 52.037 -0.383 0.000 0.984 84 A CB -2.927 15.835 19.000 -0.396 0.000 0.719 84 A HN 0.324 nan 8.150 nan 0.000 0.500 85 P HA -0.252 nan 4.420 nan 0.000 0.209 85 P C 1.127 178.451 177.300 0.041 0.000 1.080 85 P CA 2.117 65.185 63.100 -0.054 0.000 0.971 85 P CB -0.434 31.241 31.700 -0.041 0.000 0.768 86 R N -2.216 118.328 120.500 0.073 0.000 2.502 86 R HA -0.204 4.136 4.340 0.000 0.000 0.250 86 R C 1.635 178.217 176.300 0.469 0.000 1.220 86 R CA 1.395 57.621 56.100 0.210 0.000 1.104 86 R CB -0.950 29.477 30.300 0.211 0.000 0.828 86 R HN 0.506 nan 8.270 nan 0.000 0.506 87 Y N -1.515 118.755 120.300 -0.050 0.000 2.441 87 Y HA 0.163 4.713 4.550 0.000 0.000 0.266 87 Y C 0.705 176.613 175.900 0.014 0.000 1.093 87 Y CA -1.026 57.078 58.100 0.007 0.000 1.246 87 Y CB 0.612 38.964 38.460 -0.180 0.000 1.262 87 Y HN -0.181 nan 8.280 nan 0.000 0.518 88 R N 3.036 123.582 120.500 0.077 0.000 2.723 88 R HA -0.050 4.290 4.340 0.000 0.000 0.358 88 R C -0.575 175.743 176.300 0.031 0.000 0.966 88 R CA 1.473 57.576 56.100 0.005 0.000 1.022 88 R CB -0.845 29.428 30.300 -0.045 0.000 0.945 88 R HN 0.672 nan 8.270 nan 0.000 0.420 89 D N -0.414 120.019 120.400 0.055 0.000 1.441 89 D HA -0.105 4.535 4.640 0.000 0.000 0.840 89 D C 0.080 176.407 176.300 0.045 0.000 0.439 89 D CA -0.316 53.706 54.000 0.037 0.000 1.025 89 D CB -0.455 40.358 40.800 0.022 0.000 2.466 89 D HN 0.279 nan 8.370 nan 0.000 0.299 90 R N -0.108 120.438 120.500 0.077 0.000 3.313 90 R HA 0.504 4.844 4.340 0.000 0.000 0.183 90 R C -0.366 175.933 176.300 -0.003 0.000 0.873 90 R CA 0.336 56.428 56.100 -0.012 0.000 1.253 90 R CB -0.197 30.016 30.300 -0.145 0.000 0.675 90 R HN 0.237 nan 8.270 nan 0.000 0.479 91 Q N -0.981 118.728 119.800 -0.151 0.000 2.709 91 Q HA 0.248 4.588 4.340 0.000 0.000 0.232 91 Q C -0.815 175.034 176.000 -0.251 0.000 0.856 91 Q CA 0.406 56.168 55.803 -0.069 0.000 0.788 91 Q CB 1.799 30.516 28.738 -0.035 0.000 1.386 91 Q HN 0.838 nan 8.270 nan 0.000 0.453 92 G N 1.245 109.915 108.800 -0.217 0.000 2.680 92 G HA2 -0.029 3.931 3.960 0.000 0.000 0.652 92 G HA3 -0.029 3.931 3.960 0.000 0.000 0.652 92 G C 0.825 175.368 174.900 -0.596 0.000 1.344 92 G CA 0.366 45.296 45.100 -0.283 0.000 0.923 92 G HN 1.743 nan 8.290 nan 0.000 0.547 93 G N -2.802 105.841 108.800 -0.261 0.000 2.199 93 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 93 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 93 G C 0.927 175.753 174.900 -0.124 0.000 0.982 93 G CA 0.999 45.990 45.100 -0.180 0.000 0.632 93 G HN 1.708 nan 8.290 nan 0.000 0.529 94 Y N 2.113 122.472 120.300 0.099 0.000 2.957 94 Y HA 0.175 4.725 4.550 0.000 0.000 0.300 94 Y C 1.349 177.392 175.900 0.238 0.000 1.170 94 Y CA 1.206 59.436 58.100 0.217 0.000 1.522 94 Y CB -0.534 38.283 38.460 0.594 0.000 0.983 94 Y HN 0.253 nan 8.280 nan 0.000 0.586 95 T N 0.320 114.989 114.554 0.191 0.000 2.933 95 T HA 0.450 4.800 4.350 0.000 0.000 0.305 95 T C -0.497 174.246 174.700 0.072 0.000 1.092 95 T CA -1.183 61.004 62.100 0.145 0.000 1.008 95 T CB 1.728 70.676 68.868 0.132 0.000 1.102 95 T HN 0.270 nan 8.240 nan 0.000 0.469 96 R N 1.016 121.554 120.500 0.064 0.000 2.402 96 R HA 0.594 4.934 4.340 0.000 0.000 0.290 96 R C -1.091 175.234 176.300 0.040 0.000 1.321 96 R CA -0.718 55.404 56.100 0.037 0.000 1.283 96 R CB 0.051 30.367 30.300 0.026 0.000 1.111 96 R HN 0.330 nan 8.270 nan 0.000 0.578 97 V N 5.096 125.034 119.914 0.040 0.000 2.425 97 V HA 0.080 4.200 4.120 0.000 0.000 0.276 97 V C 0.153 176.267 176.094 0.033 0.000 1.017 97 V CA 0.113 62.438 62.300 0.041 0.000 1.062 97 V CB -0.072 31.777 31.823 0.044 0.000 0.997 97 V HN 0.573 nan 8.190 nan 0.000 0.476 98 L N 5.484 126.727 121.223 0.034 0.000 2.313 98 L HA 0.531 4.871 4.340 0.000 0.000 0.283 98 L C 0.289 177.175 176.870 0.028 0.000 1.013 98 L CA -0.373 54.483 54.840 0.027 0.000 0.816 98 L CB 1.230 43.304 42.059 0.026 0.000 1.236 98 L HN 0.462 nan 8.230 nan 0.000 0.419 99 K N 1.925 122.340 120.400 0.024 0.000 2.156 99 K HA 0.425 4.745 4.320 0.000 0.000 0.242 99 K C -0.678 175.935 176.600 0.021 0.000 1.033 99 K CA -0.425 55.876 56.287 0.023 0.000 0.878 99 K CB 0.618 33.130 32.500 0.020 0.000 1.057 99 K HN 0.334 nan 8.250 nan 0.000 0.505 100 L N 0.748 121.983 121.223 0.020 0.000 2.279 100 L HA 0.364 4.704 4.340 0.000 0.000 0.262 100 L C 0.724 177.603 176.870 0.014 0.000 1.019 100 L CA -0.125 54.726 54.840 0.017 0.000 0.823 100 L CB 1.365 43.435 42.059 0.019 0.000 1.358 100 L HN 0.901 nan 8.230 nan 0.000 0.432 101 A N 0.560 123.387 122.820 0.012 0.000 1.975 101 A HA 0.006 4.326 4.320 0.000 0.000 0.215 101 A C 1.051 178.641 177.584 0.010 0.000 1.170 101 A CA 0.841 52.884 52.037 0.010 0.000 0.656 101 A CB 0.067 19.072 19.000 0.009 0.000 0.821 101 A HN 0.732 nan 8.150 nan 0.000 0.449 102 E N -0.185 120.021 120.200 0.010 0.000 3.362 102 E HA 0.576 4.926 4.350 0.000 0.000 0.253 102 E C -0.179 176.427 176.600 0.011 0.000 0.962 102 E CA -0.579 55.827 56.400 0.010 0.000 1.399 102 E CB 0.436 30.142 29.700 0.009 0.000 1.668 102 E HN 0.419 nan 8.360 nan 0.000 0.563 103 R N -0.263 120.243 120.500 0.010 0.000 2.764 103 R HA 0.333 4.673 4.340 0.000 0.000 0.250 103 R C -1.111 175.195 176.300 0.010 0.000 1.122 103 R CA -0.822 55.284 56.100 0.011 0.000 1.022 103 R CB 0.368 30.674 30.300 0.010 0.000 1.266 103 R HN 0.416 nan 8.270 nan 0.000 0.454 104 R N 2.298 122.804 120.500 0.011 0.000 2.585 104 R HA 0.079 4.419 4.340 0.000 0.000 0.275 104 R C -0.228 176.077 176.300 0.007 0.000 1.018 104 R CA -0.089 56.017 56.100 0.009 0.000 1.072 104 R CB 0.576 30.882 30.300 0.011 0.000 0.953 104 R HN 0.519 nan 8.270 nan 0.000 0.419 105 R N 2.241 122.745 120.500 0.006 0.000 2.954 105 R HA 0.159 4.499 4.340 0.000 0.000 0.276 105 R C 1.505 177.808 176.300 0.004 0.000 1.218 105 R CA 0.802 56.905 56.100 0.005 0.000 1.149 105 R CB -0.600 29.703 30.300 0.004 0.000 1.112 105 R HN 0.915 nan 8.270 nan 0.000 0.577 106 G N 0.367 109.169 108.800 0.003 0.000 4.116 106 G HA2 -0.536 3.424 3.960 0.000 0.000 0.257 106 G HA3 -0.536 3.424 3.960 0.000 0.000 0.257 106 G C 1.002 175.904 174.900 0.003 0.000 1.857 106 G CA 1.887 46.989 45.100 0.003 0.000 1.973 106 G HN 0.781 nan 8.290 nan 0.000 0.865 107 D N 0.522 120.924 120.400 0.003 0.000 2.207 107 D HA 0.223 4.863 4.640 0.000 0.000 0.262 107 D C 1.913 178.216 176.300 0.005 0.000 1.356 107 D CA 3.668 57.671 54.000 0.004 0.000 1.126 107 D CB -1.044 39.759 40.800 0.005 0.000 1.921 107 D HN 2.023 nan 8.370 nan 0.000 0.634 108 G N -1.697 107.107 108.800 0.006 0.000 2.157 108 G HA2 0.242 4.202 3.960 0.000 0.000 0.118 108 G HA3 0.242 4.202 3.960 0.000 0.000 0.118 108 G C -0.041 174.864 174.900 0.008 0.000 1.032 108 G CA 0.450 45.554 45.100 0.007 0.000 0.697 108 G HN 0.850 nan 8.290 nan 0.000 0.495 109 A N 1.132 123.958 122.820 0.010 0.000 2.309 109 A HA 0.743 5.063 4.320 0.000 0.000 0.290 109 A C -1.199 176.394 177.584 0.014 0.000 1.206 109 A CA -1.377 50.667 52.037 0.012 0.000 0.850 109 A CB 0.562 19.570 19.000 0.013 0.000 1.118 109 A HN 0.129 nan 8.150 nan 0.000 0.523 110 P HA 0.080 nan 4.420 nan 0.000 0.237 110 P C 0.722 178.034 177.300 0.020 0.000 1.701 110 P CA -0.051 63.059 63.100 0.016 0.000 0.955 110 P CB -0.587 31.122 31.700 0.015 0.000 1.937 111 L N -0.124 121.112 121.223 0.021 0.000 2.282 111 L HA -0.071 4.269 4.340 0.000 0.000 0.178 111 L C 1.002 177.889 176.870 0.028 0.000 0.978 111 L CA 1.538 56.393 54.840 0.025 0.000 1.258 111 L CB -1.706 40.367 42.059 0.024 0.000 1.057 111 L HN 0.346 nan 8.230 nan 0.000 0.470 112 A N -1.608 121.230 122.820 0.030 0.000 2.636 112 A HA 0.448 4.768 4.320 0.000 0.000 0.339 112 A C -1.662 175.945 177.584 0.037 0.000 0.808 112 A CA -0.611 51.445 52.037 0.031 0.000 0.570 112 A CB -0.128 18.892 19.000 0.033 0.000 1.530 112 A HN 0.495 nan 8.150 nan 0.000 0.402 113 L N 1.089 122.334 121.223 0.036 0.000 2.341 113 L HA 0.952 5.292 4.340 0.000 0.000 0.267 113 L C -1.077 175.820 176.870 0.046 0.000 1.009 113 L CA -0.604 54.261 54.840 0.042 0.000 0.819 113 L CB 1.778 43.859 42.059 0.037 0.000 1.323 113 L HN 1.086 nan 8.230 nan 0.000 0.425 114 V N 2.893 122.840 119.914 0.055 0.000 2.971 114 V HA 0.618 4.738 4.120 0.000 0.000 0.309 114 V C -0.738 175.395 176.094 0.066 0.000 1.130 114 V CA -0.640 61.695 62.300 0.059 0.000 0.964 114 V CB 2.234 34.095 31.823 0.064 0.000 1.029 114 V HN 0.933 nan 8.190 nan 0.000 0.427 115 E N 2.907 123.149 120.200 0.070 0.000 2.456 115 E HA 0.704 5.054 4.350 0.000 0.000 0.276 115 E C -1.486 175.178 176.600 0.107 0.000 0.981 115 E CA -1.253 55.196 56.400 0.081 0.000 0.814 115 E CB 1.783 31.528 29.700 0.075 0.000 1.382 115 E HN 0.442 nan 8.360 nan 0.000 0.459 116 L N 0.378 121.683 121.223 0.138 0.000 2.385 116 L HA 0.331 4.671 4.340 0.000 0.000 0.285 116 L C 0.337 177.355 176.870 0.247 0.000 1.125 116 L CA -0.961 54.026 54.840 0.244 0.000 0.890 116 L CB 0.333 42.546 42.059 0.256 0.000 1.251 116 L HN 0.470 nan 8.230 nan 0.000 0.445 117 V N 3.417 123.424 119.914 0.154 0.000 2.899 117 V HA -0.069 4.051 4.120 0.000 0.000 0.293 117 V C 0.252 176.364 176.094 0.030 0.000 1.114 117 V CA 1.370 63.700 62.300 0.049 0.000 1.270 117 V CB -0.430 31.374 31.823 -0.032 0.000 0.814 117 V HN 0.958 nan 8.190 nan 0.000 0.457 118 E N 0.000 120.225 120.200 0.041 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.424 56.400 0.040 0.000 0.976 118 E CB 0.000 29.764 29.700 0.107 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440