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 2oie_1_B DATA FIRST_RESID 16 DATA SEQUENCE GPLGSRPFRF SPEPTLEDIR RLHAEFAAER DWEQFHQPRN LLLALVGEVG DATA SEQUENCE ELAELFQWKS DTEPGPQAWP PKERAALQEE LSDVLIYLVA LAARCHVDLP DATA SEQUENCE QAVISKMDT 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 16 G C 0.000 174.904 174.900 0.006 0.000 0.946 16 G CA 0.000 45.103 45.100 0.005 0.000 0.502 17 P HA 0.110 nan 4.420 nan 0.000 0.221 17 P C 1.154 178.459 177.300 0.008 0.000 1.145 17 P CA 0.876 63.979 63.100 0.006 0.000 0.795 17 P CB 0.128 31.832 31.700 0.005 0.000 0.775 18 L N -2.593 118.635 121.223 0.009 0.000 3.014 18 L HA 0.352 4.692 4.340 -0.000 0.000 0.263 18 L C 1.253 178.131 176.870 0.013 0.000 1.207 18 L CA -0.512 54.335 54.840 0.012 0.000 1.017 18 L CB 0.056 42.122 42.059 0.011 0.000 1.360 18 L HN -0.055 nan 8.230 nan 0.000 0.560 19 G N 0.304 109.111 108.800 0.012 0.000 2.509 19 G HA2 0.314 4.274 3.960 -0.000 0.000 0.269 19 G HA3 0.314 4.274 3.960 -0.000 0.000 0.269 19 G C 0.240 175.149 174.900 0.015 0.000 1.416 19 G CA 0.001 45.108 45.100 0.012 0.000 1.052 19 G HN 0.223 nan 8.290 nan 0.000 0.542 20 S N -1.479 114.230 115.700 0.016 0.000 2.655 20 S HA 0.701 5.171 4.470 -0.000 0.000 0.265 20 S C -0.023 174.590 174.600 0.021 0.000 1.240 20 S CA -0.447 57.767 58.200 0.022 0.000 0.986 20 S CB 1.121 64.333 63.200 0.021 0.000 0.985 20 S HN 0.678 nan 8.310 nan 0.000 0.562 21 R N -0.008 120.511 120.500 0.030 0.000 2.710 21 R HA 0.467 4.807 4.340 -0.000 0.000 0.270 21 R C -2.901 173.418 176.300 0.033 0.000 1.021 21 R CA -1.739 54.374 56.100 0.021 0.000 0.889 21 R CB 0.882 31.190 30.300 0.013 0.000 1.243 21 R HN 0.649 nan 8.270 nan 0.000 0.464 22 P HA -0.007 nan 4.420 nan 0.000 0.264 22 P C -0.914 176.387 177.300 0.002 0.000 1.193 22 P CA 0.132 63.237 63.100 0.009 0.000 0.763 22 P CB 0.334 32.021 31.700 -0.022 0.000 0.810 23 F N 4.455 124.371 119.950 -0.057 0.000 2.396 23 F HA 0.394 4.921 4.527 -0.000 0.000 0.343 23 F C 0.546 176.283 175.800 -0.105 0.000 1.104 23 F CA -0.216 57.746 58.000 -0.064 0.000 1.161 23 F CB 0.915 39.873 39.000 -0.071 0.000 1.146 23 F HN 0.296 nan 8.300 nan 0.000 0.522 24 R N 5.372 125.198 120.500 -1.123 0.000 2.707 24 R HA 0.390 4.730 4.340 -0.000 0.000 0.272 24 R C -1.448 174.469 176.300 -0.638 0.000 1.011 24 R CA -0.930 54.765 56.100 -0.674 0.000 0.893 24 R CB 1.874 31.975 30.300 -0.332 0.000 1.233 24 R HN 0.574 nan 8.270 nan 0.000 0.464 25 F N 0.465 120.248 119.950 -0.278 0.000 2.370 25 F HA 0.258 4.785 4.527 -0.000 0.000 0.324 25 F C 0.977 176.700 175.800 -0.128 0.000 1.116 25 F CA -0.692 57.228 58.000 -0.133 0.000 1.123 25 F CB 1.616 40.615 39.000 -0.002 0.000 1.238 25 F HN 0.398 nan 8.300 nan 0.000 0.536 26 S N 2.586 118.348 115.700 0.104 0.000 2.589 26 S HA 0.024 4.494 4.470 -0.000 0.000 0.265 26 S C -1.144 173.482 174.600 0.044 0.000 1.342 26 S CA -0.914 57.304 58.200 0.029 0.000 1.005 26 S CB 0.597 63.799 63.200 0.003 0.000 0.909 26 S HN 0.506 nan 8.310 nan 0.000 0.555 27 P HA -0.012 nan 4.420 nan 0.000 0.229 27 P C -0.045 177.264 177.300 0.015 0.000 1.160 27 P CA 0.817 63.929 63.100 0.020 0.000 0.777 27 P CB 0.101 31.804 31.700 0.006 0.000 0.814 28 E N -0.450 119.753 120.200 0.004 0.000 2.437 28 E HA 0.497 4.846 4.350 -0.000 0.000 0.280 28 E C -2.911 173.677 176.600 -0.019 0.000 1.044 28 E CA -2.240 54.157 56.400 -0.006 0.000 0.826 28 E CB 0.375 30.072 29.700 -0.005 0.000 1.358 28 E HN -0.185 nan 8.360 nan 0.000 0.459 29 P HA 0.034 nan 4.420 nan 0.000 0.272 29 P C -0.018 177.270 177.300 -0.020 0.000 1.230 29 P CA -0.082 63.006 63.100 -0.021 0.000 0.788 29 P CB 0.776 32.461 31.700 -0.026 0.000 0.949 30 T N -1.372 113.177 114.554 -0.009 0.000 2.814 30 T HA 0.249 4.599 4.350 -0.000 0.000 0.284 30 T C 1.578 176.273 174.700 -0.007 0.000 0.998 30 T CA -0.703 61.395 62.100 -0.003 0.000 0.935 30 T CB 0.147 69.017 68.868 0.004 0.000 1.167 30 T HN 0.224 nan 8.240 nan 0.000 0.545 31 L N -0.090 121.133 121.223 -0.001 0.000 2.109 31 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 31 L C 2.984 179.856 176.870 0.004 0.000 1.086 31 L CA 1.461 56.300 54.840 -0.002 0.000 0.760 31 L CB -0.556 41.505 42.059 0.004 0.000 0.910 31 L HN 0.793 nan 8.230 nan 0.000 0.437 32 E N 0.482 120.686 120.200 0.007 0.000 2.077 32 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 32 E C 1.734 178.342 176.600 0.013 0.000 0.989 32 E CA 1.514 57.920 56.400 0.010 0.000 0.800 32 E CB -0.121 29.583 29.700 0.007 0.000 0.746 32 E HN 0.336 nan 8.360 nan 0.000 0.452 33 D N -0.009 120.396 120.400 0.008 0.000 2.149 33 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 33 D C 2.060 178.368 176.300 0.013 0.000 0.990 33 D CA 1.324 55.328 54.000 0.008 0.000 0.839 33 D CB -0.114 40.686 40.800 -0.000 0.000 0.948 33 D HN 0.343 nan 8.370 nan 0.000 0.460 34 I N 0.584 121.158 120.570 0.007 0.000 2.252 34 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 34 I C 2.683 178.830 176.117 0.050 0.000 1.102 34 I CA 0.624 61.930 61.300 0.010 0.000 1.385 34 I CB -0.172 37.816 38.000 -0.019 0.000 1.064 34 I HN -0.106 nan 8.210 nan 0.000 0.414 35 R N 1.251 121.781 120.500 0.049 0.000 2.091 35 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 35 R C 2.483 178.849 176.300 0.110 0.000 1.136 35 R CA 1.539 57.690 56.100 0.086 0.000 0.959 35 R CB -0.087 30.248 30.300 0.058 0.000 0.856 35 R HN 0.291 nan 8.270 nan 0.000 0.437 36 R N 0.179 120.721 120.500 0.069 0.000 2.075 36 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 36 R C 2.462 178.804 176.300 0.070 0.000 1.126 36 R CA 1.431 57.567 56.100 0.060 0.000 0.963 36 R CB -0.411 29.909 30.300 0.034 0.000 0.858 36 R HN 0.270 nan 8.270 nan 0.000 0.435 37 L N -0.600 120.664 121.223 0.068 0.000 2.042 37 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 37 L C 2.597 179.537 176.870 0.117 0.000 1.076 37 L CA 1.599 56.479 54.840 0.066 0.000 0.749 37 L CB -0.572 41.508 42.059 0.034 0.000 0.893 37 L HN 0.269 nan 8.230 nan 0.000 0.432 38 H N -0.048 119.061 119.070 0.065 0.000 2.357 38 H HA -0.082 4.474 4.556 -0.000 0.000 0.301 38 H C 2.128 177.580 175.328 0.206 0.000 1.082 38 H CA 1.373 57.501 56.048 0.134 0.000 1.342 38 H CB 0.075 29.892 29.762 0.092 0.000 1.389 38 H HN 0.261 nan 8.280 nan 0.000 0.511 39 A N 1.002 123.886 122.820 0.106 0.000 1.908 39 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 39 A C 2.273 179.854 177.584 -0.005 0.000 1.181 39 A CA 1.804 53.873 52.037 0.054 0.000 0.627 39 A CB -0.353 18.701 19.000 0.090 0.000 0.818 39 A HN 0.505 nan 8.150 nan 0.000 0.445 40 E N -0.944 119.268 120.200 0.020 0.000 2.051 40 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 40 E C 1.777 178.363 176.600 -0.023 0.000 0.991 40 E CA 1.116 57.517 56.400 0.001 0.000 0.799 40 E CB -0.583 29.134 29.700 0.028 0.000 0.748 40 E HN 0.648 nan 8.360 nan 0.000 0.449 41 F N 1.596 121.448 119.950 -0.164 0.000 2.069 41 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 41 F C 2.292 177.884 175.800 -0.346 0.000 1.113 41 F CA 1.667 59.531 58.000 -0.227 0.000 1.214 41 F CB -0.508 38.391 39.000 -0.168 0.000 0.978 41 F HN -0.008 nan 8.300 nan 0.000 0.474 42 A N -0.055 122.595 122.820 -0.282 0.000 1.972 42 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 42 A C 2.364 179.735 177.584 -0.353 0.000 1.169 42 A CA 1.589 53.432 52.037 -0.323 0.000 0.635 42 A CB -1.437 17.540 19.000 -0.038 0.000 0.810 42 A HN 0.499 nan 8.150 nan 0.000 0.446 43 A N -0.285 122.392 122.820 -0.239 0.000 1.855 43 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 43 A C 2.018 179.442 177.584 -0.266 0.000 1.191 43 A CA 1.673 53.596 52.037 -0.190 0.000 0.613 43 A CB -0.651 18.284 19.000 -0.108 0.000 0.829 43 A HN 0.609 nan 8.150 nan 0.000 0.442 44 E N -0.246 119.771 120.200 -0.305 0.000 2.070 44 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 44 E C 1.913 178.250 176.600 -0.439 0.000 1.004 44 E CA 1.410 57.618 56.400 -0.319 0.000 0.805 44 E CB -0.084 29.437 29.700 -0.299 0.000 0.744 44 E HN 0.564 nan 8.360 nan 0.000 0.451 45 R N 0.338 120.385 120.500 -0.755 0.000 2.310 45 R HA 0.013 4.353 4.340 -0.000 0.000 0.202 45 R C -0.053 175.816 176.300 -0.718 0.000 0.933 45 R CA 0.417 55.968 56.100 -0.916 0.000 1.054 45 R CB 0.124 29.383 30.300 -1.735 0.000 0.985 45 R HN 0.181 nan 8.270 nan 0.000 0.489 46 D N -0.404 119.717 120.400 -0.464 0.000 2.956 46 D HA -0.162 4.478 4.640 -0.000 0.000 0.240 46 D C -0.616 175.721 176.300 0.062 0.000 1.141 46 D CA 0.454 54.345 54.000 -0.181 0.000 0.820 46 D CB -0.435 40.316 40.800 -0.081 0.000 0.988 46 D HN 0.380 nan 8.370 nan 0.000 0.417 47 W N 0.364 121.575 121.300 -0.149 0.000 2.870 47 W HA 0.151 4.811 4.660 -0.000 0.000 0.358 47 W C 1.764 178.042 176.519 -0.402 0.000 1.043 47 W CA -0.067 57.187 57.345 -0.152 0.000 1.692 47 W CB -0.324 28.981 29.460 -0.258 0.000 1.100 47 W HN 0.205 nan 8.180 nan 0.000 0.557 48 E N 1.027 121.168 120.200 -0.098 0.000 2.171 48 E HA -0.300 4.050 4.350 -0.000 0.000 0.197 48 E C 2.031 178.598 176.600 -0.055 0.000 0.997 48 E CA 2.216 58.577 56.400 -0.065 0.000 0.810 48 E CB -0.530 29.161 29.700 -0.014 0.000 0.738 48 E HN 0.464 nan 8.360 nan 0.000 0.467 49 Q N -0.000 119.703 119.800 -0.162 0.000 2.226 49 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 49 Q C 1.384 177.185 176.000 -0.332 0.000 0.975 49 Q CA 1.365 56.988 55.803 -0.299 0.000 0.866 49 Q CB -0.370 28.068 28.738 -0.500 0.000 0.915 49 Q HN 0.372 nan 8.270 nan 0.000 0.440 50 F N 0.212 120.176 119.950 0.024 0.000 2.776 50 F HA 0.184 4.711 4.527 -0.000 0.000 0.300 50 F C 0.776 176.715 175.800 0.231 0.000 1.116 50 F CA -0.101 57.942 58.000 0.072 0.000 1.375 50 F CB 0.235 39.245 39.000 0.017 0.000 1.109 50 F HN 0.147 nan 8.300 nan 0.000 0.585 51 H N 0.969 120.182 119.070 0.238 0.000 2.794 51 H HA 0.118 4.674 4.556 -0.000 0.000 0.256 51 H C 0.156 175.567 175.328 0.139 0.000 1.637 51 H CA -0.789 55.388 56.048 0.214 0.000 1.222 51 H CB -0.016 29.915 29.762 0.281 0.000 1.545 51 H HN 0.053 nan 8.280 nan 0.000 0.518 52 Q N 0.381 120.307 119.800 0.209 0.000 2.354 52 Q HA 0.057 4.396 4.340 -0.000 0.000 0.244 52 Q C -1.575 174.478 176.000 0.088 0.000 0.969 52 Q CA -2.323 53.550 55.803 0.118 0.000 0.885 52 Q CB 0.837 29.623 28.738 0.080 0.000 1.241 52 Q HN 0.247 nan 8.270 nan 0.000 0.461 53 P HA -0.193 nan 4.420 nan 0.000 0.217 53 P C 0.915 178.222 177.300 0.011 0.000 1.162 53 P CA 1.742 64.864 63.100 0.035 0.000 0.901 53 P CB 0.210 31.926 31.700 0.026 0.000 0.793 54 R N -1.393 119.113 120.500 0.009 0.000 2.115 54 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 54 R C 1.975 178.260 176.300 -0.025 0.000 1.111 54 R CA 1.219 57.314 56.100 -0.008 0.000 0.976 54 R CB -0.719 29.580 30.300 -0.002 0.000 0.870 54 R HN 0.235 nan 8.270 nan 0.000 0.445 55 N N 0.847 119.544 118.700 -0.005 0.000 2.142 55 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 55 N C 1.765 177.207 175.510 -0.114 0.000 1.023 55 N CA 1.078 54.114 53.050 -0.024 0.000 0.852 55 N CB -0.217 38.306 38.487 0.061 0.000 0.998 55 N HN 0.157 nan 8.380 nan 0.000 0.424 56 L N -0.061 121.103 121.223 -0.098 0.000 2.141 56 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 56 L C 2.071 178.816 176.870 -0.208 0.000 1.094 56 L CA 0.439 55.163 54.840 -0.195 0.000 0.763 56 L CB -0.303 41.715 42.059 -0.068 0.000 0.908 56 L HN 0.168 nan 8.230 nan 0.000 0.437 57 L N -0.085 121.069 121.223 -0.116 0.000 2.027 57 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 57 L C 2.263 179.059 176.870 -0.123 0.000 1.074 57 L CA 1.732 56.517 54.840 -0.092 0.000 0.745 57 L CB -0.450 41.579 42.059 -0.050 0.000 0.898 57 L HN 0.090 nan 8.230 nan 0.000 0.433 58 L N -0.638 120.509 121.223 -0.127 0.000 2.141 58 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 58 L C 2.606 179.362 176.870 -0.189 0.000 1.094 58 L CA 1.008 55.774 54.840 -0.124 0.000 0.763 58 L CB -0.807 41.195 42.059 -0.095 0.000 0.908 58 L HN 0.393 nan 8.230 nan 0.000 0.437 59 A N 0.032 122.656 122.820 -0.327 0.000 1.898 59 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 59 A C 2.177 179.487 177.584 -0.458 0.000 1.181 59 A CA 1.454 53.167 52.037 -0.541 0.000 0.620 59 A CB -0.610 17.724 19.000 -1.110 0.000 0.819 59 A HN 0.316 nan 8.150 nan 0.000 0.442 60 L N 0.173 121.176 121.223 -0.367 0.000 2.012 60 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 60 L C 2.319 179.158 176.870 -0.053 0.000 1.073 60 L CA 2.047 56.827 54.840 -0.101 0.000 0.748 60 L CB -0.709 41.322 42.059 -0.046 0.000 0.891 60 L HN 0.139 nan 8.230 nan 0.000 0.431 61 V N 0.410 120.278 119.914 -0.077 0.000 2.392 61 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 61 V C 2.636 178.707 176.094 -0.038 0.000 1.059 61 V CA 1.804 64.076 62.300 -0.048 0.000 1.051 61 V CB -1.696 30.096 31.823 -0.053 0.000 0.658 61 V HN 0.670 nan 8.190 nan 0.000 0.455 62 G N -0.462 108.303 108.800 -0.057 0.000 2.418 62 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 62 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 62 G C 1.459 176.364 174.900 0.008 0.000 1.158 62 G CA 0.613 45.694 45.100 -0.032 0.000 0.771 62 G HN 0.490 nan 8.290 nan 0.000 0.545 63 E N 0.413 120.636 120.200 0.038 0.000 2.152 63 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 63 E C 2.808 179.441 176.600 0.054 0.000 0.983 63 E CA 0.343 56.789 56.400 0.075 0.000 0.818 63 E CB -0.465 29.322 29.700 0.145 0.000 0.758 63 E HN 0.318 nan 8.360 nan 0.000 0.467 64 V N 0.883 120.818 119.914 0.035 0.000 2.515 64 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 64 V C 2.309 178.417 176.094 0.024 0.000 1.058 64 V CA 1.869 64.185 62.300 0.027 0.000 1.064 64 V CB -0.919 30.908 31.823 0.007 0.000 0.675 64 V HN 0.312 nan 8.190 nan 0.000 0.461 65 G N -0.492 108.316 108.800 0.013 0.000 2.402 65 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 65 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 65 G C 1.468 176.379 174.900 0.018 0.000 1.162 65 G CA 0.507 45.610 45.100 0.006 0.000 0.777 65 G HN 0.454 nan 8.290 nan 0.000 0.539 66 E N 0.152 120.370 120.200 0.030 0.000 2.085 66 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 66 E C 2.483 179.119 176.600 0.059 0.000 0.994 66 E CA 0.705 57.127 56.400 0.037 0.000 0.801 66 E CB -0.495 29.231 29.700 0.044 0.000 0.743 66 E HN 0.387 nan 8.360 nan 0.000 0.453 67 L N 0.896 122.171 121.223 0.088 0.000 2.017 67 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 67 L C 2.223 179.231 176.870 0.230 0.000 1.073 67 L CA 2.137 57.075 54.840 0.162 0.000 0.745 67 L CB -0.817 41.331 42.059 0.149 0.000 0.894 67 L HN 0.049 nan 8.230 nan 0.000 0.432 68 A N -0.903 121.996 122.820 0.132 0.000 1.940 68 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 68 A C 2.185 179.810 177.584 0.068 0.000 1.176 68 A CA 1.873 53.975 52.037 0.108 0.000 0.631 68 A CB -0.683 18.323 19.000 0.009 0.000 0.814 68 A HN 0.621 nan 8.150 nan 0.000 0.446 69 E N -0.171 120.033 120.200 0.006 0.000 2.085 69 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 69 E C 1.876 178.421 176.600 -0.092 0.000 0.994 69 E CA 1.252 57.607 56.400 -0.075 0.000 0.801 69 E CB -0.335 29.338 29.700 -0.046 0.000 0.743 69 E HN 0.683 nan 8.360 nan 0.000 0.453 70 L N -0.482 120.715 121.223 -0.044 0.000 2.127 70 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 70 L C 1.828 178.506 176.870 -0.320 0.000 1.089 70 L CA 1.070 55.790 54.840 -0.199 0.000 0.757 70 L CB -0.295 41.654 42.059 -0.183 0.000 0.899 70 L HN 0.122 nan 8.230 nan 0.000 0.434 71 F N -0.309 119.639 119.950 -0.002 0.000 2.731 71 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 71 F C 2.543 178.275 175.800 -0.115 0.000 1.106 71 F CA -0.051 57.968 58.000 0.031 0.000 1.329 71 F CB -0.181 38.876 39.000 0.096 0.000 1.100 71 F HN 0.106 nan 8.300 nan 0.000 0.592 72 Q N 0.226 119.941 119.800 -0.141 0.000 2.096 72 Q HA -0.255 4.084 4.340 -0.000 0.000 0.208 72 Q C 0.909 176.611 176.000 -0.497 0.000 0.993 72 Q CA 2.365 57.881 55.803 -0.480 0.000 0.862 72 Q CB -1.042 27.153 28.738 -0.906 0.000 0.915 72 Q HN 0.618 nan 8.270 nan 0.000 0.416 73 W N 1.318 122.628 121.300 0.017 0.000 3.330 73 W HA 0.341 5.000 4.660 -0.000 0.000 0.348 73 W C -0.097 176.422 176.519 -0.000 0.000 1.205 73 W CA -0.985 56.359 57.345 -0.002 0.000 1.841 73 W CB 0.765 30.203 29.460 -0.036 0.000 1.084 73 W HN -0.174 nan 8.180 nan 0.000 0.665 74 K N 1.159 121.654 120.400 0.158 0.000 2.240 74 K HA 0.381 4.701 4.320 -0.000 0.000 0.271 74 K C 0.071 176.789 176.600 0.196 0.000 1.018 74 K CA -0.248 56.132 56.287 0.156 0.000 0.874 74 K CB 1.881 34.482 32.500 0.167 0.000 1.098 74 K HN -0.226 nan 8.250 nan 0.000 0.458 75 S N 1.324 117.123 115.700 0.165 0.000 2.614 75 S HA 0.057 4.527 4.470 -0.000 0.000 0.265 75 S C 0.639 175.339 174.600 0.166 0.000 1.303 75 S CA -0.496 57.791 58.200 0.144 0.000 1.000 75 S CB 0.734 63.999 63.200 0.108 0.000 0.935 75 S HN 0.475 nan 8.310 nan 0.000 0.551 76 D N 0.734 121.209 120.400 0.126 0.000 2.339 76 D HA 0.099 4.739 4.640 -0.000 0.000 0.217 76 D C 0.397 176.749 176.300 0.086 0.000 1.050 76 D CA 0.582 54.650 54.000 0.114 0.000 0.856 76 D CB 0.130 40.970 40.800 0.067 0.000 0.922 76 D HN 0.424 nan 8.370 nan 0.000 0.518 77 T N 0.120 114.723 114.554 0.082 0.000 3.269 77 T HA 0.220 4.570 4.350 -0.000 0.000 0.269 77 T C 0.490 175.235 174.700 0.075 0.000 0.993 77 T CA -0.294 61.844 62.100 0.063 0.000 0.909 77 T CB 1.079 69.976 68.868 0.049 0.000 1.115 77 T HN 0.000 nan 8.240 nan 0.000 0.543 78 E N 0.974 121.236 120.200 0.104 0.000 2.568 78 E HA 0.312 4.662 4.350 -0.000 0.000 0.242 78 E C -1.322 175.355 176.600 0.129 0.000 0.945 78 E CA -2.030 54.439 56.400 0.116 0.000 0.918 78 E CB 0.708 30.496 29.700 0.146 0.000 1.386 78 E HN -0.103 nan 8.360 nan 0.000 0.426 79 P HA -0.114 nan 4.420 nan 0.000 0.216 79 P C -0.219 177.172 177.300 0.150 0.000 1.167 79 P CA 1.561 64.752 63.100 0.151 0.000 0.914 79 P CB -0.049 31.767 31.700 0.192 0.000 0.793 80 G N -3.142 105.803 108.800 0.242 0.000 2.576 80 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.686 80 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.686 80 G C -2.561 172.147 174.900 -0.319 0.000 1.242 80 G CA -0.482 44.658 45.100 0.067 0.000 0.819 80 G HN -0.132 nan 8.290 nan 0.000 0.655 81 P HA -0.123 nan 4.420 nan 0.000 0.215 81 P C 1.862 178.727 177.300 -0.724 0.000 1.153 81 P CA 2.021 64.145 63.100 -1.627 0.000 0.853 81 P CB -0.002 30.993 31.700 -1.175 0.000 0.788 82 Q N -0.982 118.585 119.800 -0.389 0.000 2.541 82 Q HA 0.064 4.404 4.340 -0.000 0.000 0.215 82 Q C 1.135 177.076 176.000 -0.099 0.000 0.977 82 Q CA 1.188 56.868 55.803 -0.204 0.000 0.934 82 Q CB -0.491 28.154 28.738 -0.155 0.000 0.988 82 Q HN 0.139 nan 8.270 nan 0.000 0.521 83 A N -0.793 121.978 122.820 -0.082 0.000 2.600 83 A HA 0.225 4.545 4.320 -0.000 0.000 0.252 83 A C -0.408 177.289 177.584 0.188 0.000 1.200 83 A CA -0.700 51.367 52.037 0.050 0.000 0.981 83 A CB 0.161 19.200 19.000 0.064 0.000 1.207 83 A HN 0.310 nan 8.150 nan 0.000 0.577 84 W N 1.114 122.405 121.300 -0.015 0.000 2.042 84 W HA 0.376 5.036 4.660 -0.000 0.000 0.358 84 W C -2.490 174.017 176.519 -0.020 0.000 1.325 84 W CA -1.832 55.497 57.345 -0.027 0.000 1.311 84 W CB -0.714 28.712 29.460 -0.057 0.000 1.210 84 W HN 0.016 nan 8.180 nan 0.000 0.620 85 P HA 0.023 nan 4.420 nan 0.000 0.271 85 P C -1.486 175.879 177.300 0.109 0.000 1.216 85 P CA -0.511 62.648 63.100 0.099 0.000 0.776 85 P CB 0.378 32.096 31.700 0.030 0.000 0.881 86 P HA -0.265 nan 4.420 nan 0.000 0.218 86 P C 1.328 178.666 177.300 0.063 0.000 1.152 86 P CA 1.954 65.095 63.100 0.068 0.000 0.857 86 P CB 0.190 31.918 31.700 0.047 0.000 0.787 87 K N 0.239 120.666 120.400 0.045 0.000 2.147 87 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 87 K C 2.117 178.741 176.600 0.039 0.000 1.049 87 K CA 1.296 57.601 56.287 0.031 0.000 0.936 87 K CB -0.110 32.396 32.500 0.010 0.000 0.722 87 K HN 0.116 nan 8.250 nan 0.000 0.446 88 E N 0.011 120.243 120.200 0.055 0.000 2.076 88 E HA -0.091 4.258 4.350 -0.000 0.000 0.190 88 E C 2.129 178.859 176.600 0.216 0.000 0.979 88 E CA 0.548 56.991 56.400 0.072 0.000 0.807 88 E CB 0.084 29.760 29.700 -0.041 0.000 0.761 88 E HN 0.258 nan 8.360 nan 0.000 0.454 89 R N 0.517 121.158 120.500 0.234 0.000 2.152 89 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 89 R C 2.224 178.582 176.300 0.097 0.000 1.117 89 R CA 0.964 57.165 56.100 0.170 0.000 0.981 89 R CB -0.158 30.206 30.300 0.106 0.000 0.870 89 R HN 0.084 nan 8.270 nan 0.000 0.451 90 A N 0.942 123.810 122.820 0.080 0.000 1.897 90 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 90 A C 2.323 179.936 177.584 0.049 0.000 1.181 90 A CA 1.346 53.414 52.037 0.051 0.000 0.620 90 A CB -0.424 18.599 19.000 0.039 0.000 0.821 90 A HN 0.355 nan 8.150 nan 0.000 0.443 91 A N -0.377 122.476 122.820 0.056 0.000 1.933 91 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 91 A C 2.112 179.733 177.584 0.063 0.000 1.175 91 A CA 1.681 53.745 52.037 0.045 0.000 0.628 91 A CB -0.614 18.402 19.000 0.027 0.000 0.814 91 A HN 0.648 nan 8.150 nan 0.000 0.444 92 L N 0.005 121.287 121.223 0.099 0.000 2.012 92 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 92 L C 2.476 179.386 176.870 0.065 0.000 1.073 92 L CA 2.449 57.352 54.840 0.105 0.000 0.748 92 L CB -0.846 41.274 42.059 0.102 0.000 0.891 92 L HN 0.518 nan 8.230 nan 0.000 0.431 93 Q N -0.604 119.222 119.800 0.044 0.000 2.096 93 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 93 Q C 2.095 178.102 176.000 0.012 0.000 0.982 93 Q CA 2.163 57.979 55.803 0.023 0.000 0.850 93 Q CB -0.221 28.529 28.738 0.020 0.000 0.901 93 Q HN 0.663 nan 8.270 nan 0.000 0.422 94 E N 0.298 120.509 120.200 0.018 0.000 2.051 94 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 94 E C 2.009 178.616 176.600 0.012 0.000 0.991 94 E CA 0.920 57.324 56.400 0.007 0.000 0.799 94 E CB 0.076 29.783 29.700 0.013 0.000 0.748 94 E HN 0.271 nan 8.360 nan 0.000 0.449 95 E N 0.763 120.984 120.200 0.035 0.000 2.106 95 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 95 E C 2.268 178.896 176.600 0.046 0.000 0.984 95 E CA 0.609 57.039 56.400 0.049 0.000 0.806 95 E CB -0.222 29.523 29.700 0.076 0.000 0.750 95 E HN 0.296 nan 8.360 nan 0.000 0.458 96 L N 0.856 122.106 121.223 0.046 0.000 2.083 96 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 96 L C 2.434 179.297 176.870 -0.012 0.000 1.083 96 L CA 1.026 55.883 54.840 0.028 0.000 0.752 96 L CB -0.282 41.793 42.059 0.026 0.000 0.899 96 L HN 0.027 nan 8.230 nan 0.000 0.433 97 S N -0.460 115.222 115.700 -0.029 0.000 2.368 97 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 97 S C 1.528 176.082 174.600 -0.077 0.000 1.030 97 S CA 1.299 59.461 58.200 -0.063 0.000 0.999 97 S CB -0.279 62.882 63.200 -0.066 0.000 0.844 97 S HN 0.434 nan 8.310 nan 0.000 0.459 98 D N 1.211 121.580 120.400 -0.053 0.000 2.123 98 D HA -0.073 4.567 4.640 -0.000 0.000 0.196 98 D C 2.054 178.337 176.300 -0.027 0.000 0.992 98 D CA 0.819 54.779 54.000 -0.068 0.000 0.833 98 D CB -0.568 40.234 40.800 0.005 0.000 0.954 98 D HN 0.190 nan 8.370 nan 0.000 0.455 99 V N 1.007 120.934 119.914 0.022 0.000 2.343 99 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 99 V C 2.452 178.553 176.094 0.011 0.000 1.051 99 V CA 1.065 63.394 62.300 0.048 0.000 1.036 99 V CB -0.417 31.429 31.823 0.038 0.000 0.654 99 V HN 0.139 nan 8.190 nan 0.000 0.451 100 L N -0.245 120.958 121.223 -0.033 0.000 2.056 100 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 100 L C 2.121 178.937 176.870 -0.091 0.000 1.078 100 L CA 1.777 56.584 54.840 -0.055 0.000 0.749 100 L CB -0.464 41.550 42.059 -0.075 0.000 0.901 100 L HN 0.209 nan 8.230 nan 0.000 0.433 101 I N -1.669 118.807 120.570 -0.157 0.000 2.142 101 I HA -0.371 3.799 4.170 -0.000 0.000 0.240 101 I C 2.187 178.106 176.117 -0.331 0.000 1.078 101 I CA 1.735 62.867 61.300 -0.279 0.000 1.343 101 I CB -0.427 37.352 38.000 -0.368 0.000 1.046 101 I HN 0.241 nan 8.210 nan 0.000 0.405 102 Y N -0.244 119.942 120.300 -0.190 0.000 2.274 102 Y HA -0.265 4.285 4.550 -0.000 0.000 0.290 102 Y C 2.395 178.211 175.900 -0.139 0.000 1.145 102 Y CA 0.499 58.483 58.100 -0.193 0.000 1.203 102 Y CB -0.023 38.362 38.460 -0.125 0.000 0.984 102 Y HN 0.165 nan 8.280 nan 0.000 0.533 103 L N -0.661 120.594 121.223 0.053 0.000 2.017 103 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 103 L C 2.178 179.049 176.870 0.001 0.000 1.073 103 L CA 1.409 56.262 54.840 0.023 0.000 0.745 103 L CB -0.859 41.206 42.059 0.010 0.000 0.894 103 L HN -0.007 nan 8.230 nan 0.000 0.432 104 V N 0.062 119.956 119.914 -0.033 0.000 2.255 104 V HA -0.330 3.789 4.120 -0.000 0.000 0.247 104 V C 2.797 178.883 176.094 -0.013 0.000 1.051 104 V CA 1.783 64.066 62.300 -0.028 0.000 1.018 104 V CB -1.289 30.503 31.823 -0.052 0.000 0.641 104 V HN 0.622 nan 8.190 nan 0.000 0.445 105 A N -0.306 122.471 122.820 -0.072 0.000 1.908 105 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 105 A C 2.171 179.789 177.584 0.057 0.000 1.181 105 A CA 2.308 54.337 52.037 -0.014 0.000 0.627 105 A CB -0.647 18.250 19.000 -0.172 0.000 0.818 105 A HN 0.472 nan 8.150 nan 0.000 0.445 106 L N -0.317 120.930 121.223 0.041 0.000 2.017 106 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 106 L C 2.656 179.559 176.870 0.056 0.000 1.073 106 L CA 2.251 57.117 54.840 0.044 0.000 0.745 106 L CB -0.987 41.086 42.059 0.023 0.000 0.894 106 L HN 0.353 nan 8.230 nan 0.000 0.432 107 A N -0.156 122.692 122.820 0.047 0.000 1.851 107 A HA -0.160 4.159 4.320 -0.000 0.000 0.216 107 A C 2.494 180.126 177.584 0.079 0.000 1.195 107 A CA 2.408 54.477 52.037 0.053 0.000 0.622 107 A CB -1.479 17.543 19.000 0.037 0.000 0.831 107 A HN 0.614 nan 8.150 nan 0.000 0.444 108 A N -0.319 122.549 122.820 0.079 0.000 1.873 108 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 108 A C 2.178 179.861 177.584 0.166 0.000 1.193 108 A CA 2.611 54.706 52.037 0.097 0.000 0.629 108 A CB -0.558 18.501 19.000 0.099 0.000 0.826 108 A HN 0.481 nan 8.150 nan 0.000 0.447 109 R N -0.427 120.172 120.500 0.165 0.000 2.200 109 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 109 R C 1.366 177.769 176.300 0.172 0.000 1.127 109 R CA 1.928 58.138 56.100 0.184 0.000 0.989 109 R CB -1.214 29.177 30.300 0.152 0.000 0.869 109 R HN 0.543 nan 8.270 nan 0.000 0.459 110 C N -0.879 118.511 119.300 0.150 0.000 2.791 110 C HA 0.294 4.754 4.460 -0.000 0.000 0.270 110 C C -0.017 175.087 174.990 0.190 0.000 1.257 110 C CA -0.177 58.906 59.018 0.107 0.000 1.699 110 C CB -1.447 26.335 27.740 0.070 0.000 1.904 110 C HN 0.702 nan 8.230 nan 0.000 0.603 111 H N -1.198 117.894 119.070 0.036 0.000 2.839 111 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 111 H C -0.233 175.110 175.328 0.026 0.000 1.224 111 H CA 0.165 56.232 56.048 0.031 0.000 1.144 111 H CB -1.295 28.483 29.762 0.027 0.000 1.372 111 H HN 0.295 nan 8.280 nan 0.000 0.408 112 V N 1.588 121.572 119.914 0.117 0.000 2.394 112 V HA 0.038 4.158 4.120 -0.000 0.000 0.282 112 V C 0.628 176.747 176.094 0.043 0.000 1.031 112 V CA -0.416 61.925 62.300 0.070 0.000 0.881 112 V CB 1.756 33.613 31.823 0.056 0.000 0.982 112 V HN 0.247 nan 8.190 nan 0.000 0.451 113 D N 4.388 124.806 120.400 0.030 0.000 2.416 113 D HA 0.038 4.678 4.640 -0.000 0.000 0.240 113 D C 0.875 177.187 176.300 0.019 0.000 1.250 113 D CA -0.214 53.796 54.000 0.016 0.000 0.967 113 D CB 0.892 41.699 40.800 0.012 0.000 1.059 113 D HN 0.373 nan 8.370 nan 0.000 0.512 114 L N 6.528 127.763 121.223 0.020 0.000 1.990 114 L HA -0.081 4.259 4.340 -0.000 0.000 0.213 114 L C -0.906 175.975 176.870 0.018 0.000 1.072 114 L CA 2.013 56.864 54.840 0.020 0.000 0.755 114 L CB -1.227 40.843 42.059 0.018 0.000 0.889 114 L HN 0.357 nan 8.230 nan 0.000 0.432 115 P HA -0.209 nan 4.420 nan 0.000 0.215 115 P C 1.500 178.810 177.300 0.017 0.000 1.157 115 P CA 1.282 64.393 63.100 0.018 0.000 0.868 115 P CB -0.016 31.693 31.700 0.016 0.000 0.788 116 Q N 0.118 119.927 119.800 0.015 0.000 2.124 116 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 116 Q C 2.042 178.050 176.000 0.015 0.000 0.977 116 Q CA 1.963 57.774 55.803 0.014 0.000 0.850 116 Q CB -1.382 27.364 28.738 0.012 0.000 0.901 116 Q HN 0.112 nan 8.270 nan 0.000 0.429 117 A N -0.636 122.194 122.820 0.016 0.000 1.978 117 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 117 A C 2.222 179.815 177.584 0.015 0.000 1.170 117 A CA 1.632 53.678 52.037 0.016 0.000 0.636 117 A CB -0.705 18.306 19.000 0.018 0.000 0.810 117 A HN 0.276 nan 8.150 nan 0.000 0.448 118 V N 0.276 120.200 119.914 0.017 0.000 2.307 118 V HA -0.209 3.910 4.120 -0.000 0.000 0.245 118 V C 2.417 178.520 176.094 0.014 0.000 1.045 118 V CA 1.572 63.882 62.300 0.017 0.000 1.024 118 V CB -0.604 31.232 31.823 0.022 0.000 0.651 118 V HN 0.496 nan 8.190 nan 0.000 0.449 119 I N 0.391 120.969 120.570 0.014 0.000 2.179 119 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 119 I C 2.767 178.890 176.117 0.010 0.000 1.088 119 I CA 2.135 63.442 61.300 0.011 0.000 1.357 119 I CB -1.355 36.652 38.000 0.011 0.000 1.051 119 I HN 0.423 nan 8.210 nan 0.000 0.409 120 S N 0.471 116.177 115.700 0.010 0.000 2.383 120 S HA -0.267 4.203 4.470 -0.000 0.000 0.229 120 S C 2.164 176.768 174.600 0.008 0.000 1.030 120 S CA 1.798 60.004 58.200 0.009 0.000 1.002 120 S CB -0.182 63.024 63.200 0.010 0.000 0.829 120 S HN 0.415 nan 8.310 nan 0.000 0.467 121 K N -0.018 120.387 120.400 0.009 0.000 2.026 121 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 121 K C 2.103 178.706 176.600 0.006 0.000 1.048 121 K CA 1.566 57.858 56.287 0.007 0.000 0.929 121 K CB -0.223 32.282 32.500 0.008 0.000 0.713 121 K HN 0.340 nan 8.250 nan 0.000 0.439 122 M N 1.347 120.950 119.600 0.006 0.000 2.358 122 M HA -0.131 4.348 4.480 -0.000 0.000 0.264 122 M C 0.778 177.080 176.300 0.003 0.000 1.064 122 M CA 1.349 56.651 55.300 0.005 0.000 1.093 122 M CB -0.834 31.769 32.600 0.005 0.000 1.401 122 M HN 0.085 nan 8.290 nan 0.000 0.440 123 D N 0.788 121.190 120.400 0.004 0.000 2.392 123 D HA 0.014 4.654 4.640 -0.000 0.000 0.228 123 D C 0.202 176.504 176.300 0.003 0.000 1.003 123 D CA 0.646 54.648 54.000 0.003 0.000 0.917 123 D CB 0.289 41.092 40.800 0.004 0.000 0.890 123 D HN 0.272 nan 8.370 nan 0.000 0.532 124 T N 0.000 114.555 114.554 0.002 0.000 3.816 124 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 124 T CA 0.000 62.101 62.100 0.002 0.000 1.349 124 T CB 0.000 68.869 68.868 0.002 0.000 0.612 124 T HN 0.000 nan 8.240 nan 0.000 0.658