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 3h1j_1_F DATA FIRST_RESID 10 DATA SEQUENCE GRLMDRIRKW YYNAAGFNKY GLMRDDTLYE DDDVKEALKR LPEDLYNERM DATA SEQUENCE FRIKRALDLS LKHRILPKEQ WVKYEEDKPY LEPYLKEVIR ERLEREAWNK DATA SEQUENCE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.911 174.900 0.019 0.000 0.946 10 G CA 0.000 45.108 45.100 0.013 0.000 0.502 11 R N 0.785 121.298 120.500 0.022 0.000 4.054 11 R HA 0.092 4.432 4.340 0.000 0.000 0.227 11 R C 1.771 178.088 176.300 0.028 0.000 1.902 11 R CA -0.346 55.772 56.100 0.030 0.000 1.590 11 R CB -0.113 30.208 30.300 0.035 0.000 1.245 11 R HN 0.376 nan 8.270 nan 0.000 0.647 12 L N 0.242 121.478 121.223 0.021 0.000 2.005 12 L HA -0.141 4.199 4.340 0.000 0.000 0.207 12 L C 1.864 178.750 176.870 0.026 0.000 1.072 12 L CA 1.849 56.697 54.840 0.014 0.000 0.744 12 L CB -0.185 41.876 42.059 0.004 0.000 0.895 12 L HN 0.244 nan 8.230 nan 0.000 0.433 13 M N -0.514 119.107 119.600 0.034 0.000 2.080 13 M HA -0.235 4.245 4.480 0.000 0.000 0.260 13 M C 2.107 178.448 176.300 0.067 0.000 1.068 13 M CA 2.010 57.340 55.300 0.050 0.000 1.109 13 M CB -1.425 31.206 32.600 0.052 0.000 1.342 13 M HN 0.414 nan 8.290 nan 0.000 0.405 14 D N 0.117 120.560 120.400 0.071 0.000 2.103 14 D HA -0.174 4.466 4.640 0.000 0.000 0.190 14 D C 2.046 178.374 176.300 0.047 0.000 0.997 14 D CA 1.741 55.795 54.000 0.091 0.000 0.833 14 D CB 0.012 40.870 40.800 0.097 0.000 0.961 14 D HN 0.243 nan 8.370 nan 0.000 0.447 15 R N -0.213 120.313 120.500 0.043 0.000 2.113 15 R HA -0.155 4.185 4.340 0.000 0.000 0.244 15 R C 2.642 178.985 176.300 0.073 0.000 1.142 15 R CA 1.505 57.629 56.100 0.039 0.000 0.953 15 R CB -0.508 29.808 30.300 0.026 0.000 0.860 15 R HN 0.361 nan 8.270 nan 0.000 0.438 16 I N 0.284 120.903 120.570 0.081 0.000 2.113 16 I HA -0.307 3.863 4.170 0.000 0.000 0.238 16 I C 2.621 178.881 176.117 0.238 0.000 1.070 16 I CA 1.403 62.802 61.300 0.164 0.000 1.332 16 I CB -0.289 37.774 38.000 0.104 0.000 1.044 16 I HN 0.175 nan 8.210 nan 0.000 0.402 17 R N 0.593 121.165 120.500 0.119 0.000 2.103 17 R HA -0.257 4.083 4.340 0.000 0.000 0.242 17 R C 2.343 178.537 176.300 -0.177 0.000 1.142 17 R CA 1.694 57.843 56.100 0.082 0.000 0.960 17 R CB -0.415 29.959 30.300 0.123 0.000 0.858 17 R HN 0.337 nan 8.270 nan 0.000 0.439 18 K N -0.082 120.021 120.400 -0.494 0.000 2.097 18 K HA -0.209 4.111 4.320 0.000 0.000 0.206 18 K C 1.918 178.412 176.600 -0.177 0.000 1.049 18 K CA 1.448 57.254 56.287 -0.802 0.000 0.933 18 K CB -0.215 31.943 32.500 -0.571 0.000 0.717 18 K HN 0.202 nan 8.250 nan 0.000 0.442 19 W N 0.630 121.857 121.300 -0.121 0.000 2.332 19 W HA -0.297 4.363 4.660 -0.000 0.000 0.321 19 W C 1.902 178.427 176.519 0.010 0.000 1.219 19 W CA 1.881 59.210 57.345 -0.027 0.000 1.277 19 W CB -0.909 28.555 29.460 0.007 0.000 1.161 19 W HN 0.160 nan 8.180 nan 0.000 0.476 20 Y N -0.030 120.106 120.300 -0.274 0.000 2.114 20 Y HA -0.358 4.192 4.550 0.000 0.000 0.282 20 Y C 2.554 178.207 175.900 -0.411 0.000 1.165 20 Y CA 2.539 60.308 58.100 -0.552 0.000 1.148 20 Y CB -1.551 36.873 38.460 -0.059 0.000 0.972 20 Y HN 0.229 nan 8.280 nan 0.000 0.504 21 Y N 1.072 121.198 120.300 -0.289 0.000 2.193 21 Y HA -0.322 4.228 4.550 0.000 0.000 0.285 21 Y C 2.149 177.738 175.900 -0.518 0.000 1.166 21 Y CA 2.288 60.205 58.100 -0.305 0.000 1.181 21 Y CB -0.471 37.946 38.460 -0.071 0.000 0.976 21 Y HN 0.216 nan 8.280 nan 0.000 0.520 22 N N -0.067 118.464 118.700 -0.282 0.000 2.333 22 N HA -0.063 4.677 4.740 0.000 0.000 0.178 22 N C 1.926 177.109 175.510 -0.545 0.000 1.018 22 N CA 0.965 53.824 53.050 -0.317 0.000 0.882 22 N CB -0.309 38.100 38.487 -0.131 0.000 0.984 22 N HN 0.475 nan 8.380 nan 0.000 0.434 23 A N 1.575 123.921 122.820 -0.791 0.000 1.873 23 A HA 0.055 4.375 4.320 0.000 0.000 0.215 23 A C 2.437 179.578 177.584 -0.738 0.000 1.186 23 A CA 1.686 53.224 52.037 -0.831 0.000 0.616 23 A CB -0.781 17.432 19.000 -1.311 0.000 0.823 23 A HN 0.275 nan 8.150 nan 0.000 0.442 24 A N -1.604 120.651 122.820 -0.942 0.000 1.892 24 A HA 0.196 4.516 4.320 0.000 0.000 0.218 24 A C 2.395 179.632 177.584 -0.578 0.000 1.188 24 A CA 2.292 53.886 52.037 -0.738 0.000 0.631 24 A CB -1.319 17.243 19.000 -0.730 0.000 0.822 24 A HN 2.052 nan 8.150 nan 0.000 0.447 25 G N -1.910 106.411 108.800 -0.797 0.000 2.184 25 G HA2 -0.366 3.594 3.960 0.000 0.000 0.264 25 G HA3 -0.366 3.594 3.960 0.000 0.000 0.264 25 G C 0.674 175.233 174.900 -0.568 0.000 0.975 25 G CA 0.908 45.601 45.100 -0.678 0.000 0.642 25 G HN 1.280 nan 8.290 nan 0.000 0.536 26 F N 1.925 121.686 119.950 -0.314 0.000 2.494 26 F HA -0.001 4.526 4.527 0.000 0.000 0.298 26 F C 1.945 177.666 175.800 -0.130 0.000 1.106 26 F CA 0.992 58.909 58.000 -0.138 0.000 1.452 26 F CB -0.751 38.161 39.000 -0.147 0.000 1.085 26 F HN 0.305 nan 8.300 nan 0.000 0.569 27 N N 1.891 120.333 118.700 -0.429 0.000 2.409 27 N HA -0.160 4.580 4.740 0.000 0.000 0.179 27 N C 1.131 176.458 175.510 -0.306 0.000 1.032 27 N CA 0.883 53.826 53.050 -0.179 0.000 0.898 27 N CB -0.608 37.800 38.487 -0.132 0.000 0.971 27 N HN 0.423 nan 8.380 nan 0.000 0.441 28 K N -0.428 119.536 120.400 -0.727 0.000 2.515 28 K HA -0.054 4.266 4.320 0.000 0.000 0.196 28 K C 0.637 176.837 176.600 -0.667 0.000 1.038 28 K CA 0.742 56.270 56.287 -1.266 0.000 0.967 28 K CB -0.133 31.446 32.500 -1.534 0.000 0.780 28 K HN 0.314 nan 8.250 nan 0.000 0.483 29 Y N -0.748 119.411 120.300 -0.234 0.000 2.458 29 Y HA 0.115 4.665 4.550 0.000 0.000 0.254 29 Y C 1.487 177.366 175.900 -0.035 0.000 1.120 29 Y CA 0.229 58.266 58.100 -0.105 0.000 1.282 29 Y CB 1.316 39.723 38.460 -0.087 0.000 1.109 29 Y HN 0.199 nan 8.280 nan 0.000 0.526 30 G N 0.571 109.451 108.800 0.132 0.000 2.159 30 G HA2 -0.236 3.724 3.960 0.000 0.000 0.227 30 G HA3 -0.236 3.724 3.960 0.000 0.000 0.227 30 G C -0.118 174.879 174.900 0.163 0.000 0.986 30 G CA -0.134 45.055 45.100 0.148 0.000 0.651 30 G HN 0.168 nan 8.290 nan 0.000 0.523 31 L N 0.996 122.339 121.223 0.200 0.000 2.399 31 L HA 0.724 5.064 4.340 0.000 0.000 0.265 31 L C 1.039 178.091 176.870 0.304 0.000 1.089 31 L CA -1.072 53.886 54.840 0.197 0.000 0.802 31 L CB 0.798 42.941 42.059 0.140 0.000 1.180 31 L HN 0.003 nan 8.230 nan 0.000 0.454 32 M N 0.736 120.479 119.600 0.239 0.000 2.471 32 M HA 0.312 4.792 4.480 0.000 0.000 0.309 32 M C 1.047 177.372 176.300 0.041 0.000 1.186 32 M CA -0.369 55.099 55.300 0.280 0.000 1.008 32 M CB 1.079 33.841 32.600 0.270 0.000 1.551 32 M HN 0.584 nan 8.290 nan 0.000 0.477 33 R N 0.782 121.326 120.500 0.073 0.000 2.112 33 R HA -0.219 4.121 4.340 0.000 0.000 0.242 33 R C 0.855 176.954 176.300 -0.334 0.000 1.137 33 R CA 2.537 58.438 56.100 -0.332 0.000 0.944 33 R CB -0.095 30.245 30.300 0.066 0.000 0.857 33 R HN 0.655 nan 8.270 nan 0.000 0.435 34 D N 0.442 120.699 120.400 -0.239 0.000 2.221 34 D HA -0.139 4.501 4.640 0.000 0.000 0.204 34 D C 1.348 177.555 176.300 -0.155 0.000 0.982 34 D CA 1.179 54.987 54.000 -0.319 0.000 0.857 34 D CB -0.301 40.034 40.800 -0.776 0.000 0.934 34 D HN 0.338 nan 8.370 nan 0.000 0.475 35 D N -0.463 119.916 120.400 -0.035 0.000 2.144 35 D HA -0.102 4.538 4.640 0.000 0.000 0.200 35 D C 2.092 178.346 176.300 -0.076 0.000 0.978 35 D CA 1.473 55.498 54.000 0.041 0.000 0.833 35 D CB -0.562 40.273 40.800 0.057 0.000 0.961 35 D HN 0.344 nan 8.370 nan 0.000 0.470 36 T N -1.177 113.255 114.554 -0.202 0.000 3.113 36 T HA 0.028 4.378 4.350 0.000 0.000 0.263 36 T C 1.193 175.813 174.700 -0.133 0.000 1.143 36 T CA -0.127 61.842 62.100 -0.218 0.000 1.090 36 T CB -0.372 68.240 68.868 -0.426 0.000 0.922 36 T HN 0.010 nan 8.240 nan 0.000 0.521 37 L N 2.171 123.329 121.223 -0.108 0.000 2.490 37 L HA 0.185 4.525 4.340 0.000 0.000 0.274 37 L C 0.500 177.383 176.870 0.022 0.000 1.201 37 L CA -0.810 54.004 54.840 -0.043 0.000 0.869 37 L CB 0.157 42.183 42.059 -0.055 0.000 1.123 37 L HN 0.337 nan 8.230 nan 0.000 0.484 38 Y N 3.225 123.494 120.300 -0.051 0.000 2.377 38 Y HA 0.026 4.576 4.550 0.000 0.000 0.330 38 Y C 0.377 176.263 175.900 -0.022 0.000 1.108 38 Y CA -0.762 57.316 58.100 -0.037 0.000 1.308 38 Y CB 0.390 38.832 38.460 -0.029 0.000 1.216 38 Y HN 0.505 nan 8.280 nan 0.000 0.518 39 E N 5.835 125.671 120.200 -0.607 0.000 1.842 39 E HA 0.025 4.375 4.350 0.000 0.000 0.278 39 E C -0.477 175.648 176.600 -0.791 0.000 1.171 39 E CA -0.294 55.775 56.400 -0.553 0.000 1.127 39 E CB -0.378 29.158 29.700 -0.274 0.000 1.100 39 E HN 0.651 nan 8.360 nan 0.000 0.456 40 D N 0.258 120.233 120.400 -0.707 0.000 2.440 40 D HA -0.014 4.626 4.640 0.000 0.000 0.269 40 D C 0.690 176.873 176.300 -0.196 0.000 1.249 40 D CA -0.492 53.260 54.000 -0.414 0.000 1.055 40 D CB 0.605 41.309 40.800 -0.160 0.000 1.104 40 D HN -0.130 nan 8.370 nan 0.000 0.561 41 D N -0.538 119.804 120.400 -0.097 0.000 2.103 41 D HA -0.170 4.470 4.640 0.000 0.000 0.190 41 D C 1.457 177.727 176.300 -0.050 0.000 0.997 41 D CA 1.351 55.315 54.000 -0.059 0.000 0.833 41 D CB -0.363 40.421 40.800 -0.027 0.000 0.961 41 D HN 0.429 nan 8.370 nan 0.000 0.447 42 D N 0.221 120.599 120.400 -0.037 0.000 2.116 42 D HA -0.120 4.520 4.640 0.000 0.000 0.193 42 D C 2.310 178.596 176.300 -0.024 0.000 0.998 42 D CA 0.606 54.594 54.000 -0.020 0.000 0.836 42 D CB -0.373 40.424 40.800 -0.006 0.000 0.951 42 D HN 0.087 nan 8.370 nan 0.000 0.449 43 V N 1.185 121.069 119.914 -0.051 0.000 2.427 43 V HA -0.204 3.916 4.120 0.000 0.000 0.248 43 V C 2.345 178.414 176.094 -0.041 0.000 1.051 43 V CA 1.419 63.691 62.300 -0.047 0.000 1.048 43 V CB -0.321 31.450 31.823 -0.088 0.000 0.666 43 V HN 0.194 nan 8.190 nan 0.000 0.456 44 K N -0.043 120.318 120.400 -0.066 0.000 2.097 44 K HA -0.229 4.091 4.320 0.000 0.000 0.206 44 K C 2.177 178.757 176.600 -0.033 0.000 1.049 44 K CA 1.584 57.842 56.287 -0.049 0.000 0.933 44 K CB -0.110 32.353 32.500 -0.063 0.000 0.717 44 K HN 0.407 nan 8.250 nan 0.000 0.442 45 E N 1.227 121.408 120.200 -0.031 0.000 2.107 45 E HA -0.096 4.254 4.350 0.000 0.000 0.191 45 E C 1.696 178.283 176.600 -0.022 0.000 0.982 45 E CA 1.281 57.665 56.400 -0.026 0.000 0.809 45 E CB -0.058 29.633 29.700 -0.015 0.000 0.756 45 E HN 0.251 nan 8.360 nan 0.000 0.459 46 A N 0.578 123.396 122.820 -0.003 0.000 1.854 46 A HA -0.068 4.252 4.320 0.000 0.000 0.214 46 A C 2.284 179.834 177.584 -0.056 0.000 1.192 46 A CA 1.258 53.300 52.037 0.008 0.000 0.611 46 A CB -0.857 18.183 19.000 0.067 0.000 0.832 46 A HN 0.331 nan 8.150 nan 0.000 0.442 47 L N -0.459 120.761 121.223 -0.005 0.000 2.137 47 L HA -0.287 4.053 4.340 0.000 0.000 0.213 47 L C 2.545 179.383 176.870 -0.053 0.000 1.085 47 L CA 1.869 56.732 54.840 0.039 0.000 0.760 47 L CB -0.414 41.707 42.059 0.103 0.000 0.893 47 L HN 0.392 nan 8.230 nan 0.000 0.434 48 K N -0.302 120.039 120.400 -0.099 0.000 2.097 48 K HA -0.124 4.196 4.320 0.000 0.000 0.205 48 K C 2.106 178.588 176.600 -0.196 0.000 1.050 48 K CA 1.110 57.300 56.287 -0.162 0.000 0.938 48 K CB -0.059 32.374 32.500 -0.112 0.000 0.718 48 K HN 0.350 nan 8.250 nan 0.000 0.442 49 R N 0.659 121.039 120.500 -0.200 0.000 2.236 49 R HA 0.084 4.424 4.340 0.000 0.000 0.208 49 R C 0.556 176.609 176.300 -0.412 0.000 1.036 49 R CA 0.076 56.032 56.100 -0.239 0.000 1.001 49 R CB -0.234 29.975 30.300 -0.151 0.000 0.896 49 R HN 0.119 nan 8.270 nan 0.000 0.464 50 L N 3.147 124.090 121.223 -0.466 0.000 2.540 50 L HA 0.028 4.368 4.340 0.000 0.000 0.276 50 L C -1.891 174.866 176.870 -0.187 0.000 1.212 50 L CA -1.423 53.174 54.840 -0.406 0.000 0.893 50 L CB 0.115 42.083 42.059 -0.151 0.000 1.138 50 L HN -0.194 nan 8.230 nan 0.000 0.491 51 P HA -0.047 nan 4.420 nan 0.000 0.269 51 P C 0.453 177.748 177.300 -0.007 0.000 1.217 51 P CA -0.080 63.008 63.100 -0.019 0.000 0.783 51 P CB 0.593 32.318 31.700 0.041 0.000 0.898 52 E N 1.251 121.449 120.200 -0.004 0.000 2.051 52 E HA -0.263 4.087 4.350 0.000 0.000 0.192 52 E C 1.243 177.879 176.600 0.060 0.000 0.991 52 E CA 1.762 58.180 56.400 0.030 0.000 0.799 52 E CB -0.197 29.509 29.700 0.010 0.000 0.748 52 E HN 0.548 nan 8.360 nan 0.000 0.449 53 D N 0.964 121.380 120.400 0.027 0.000 2.126 53 D HA -0.263 4.377 4.640 0.000 0.000 0.190 53 D C 2.108 178.404 176.300 -0.006 0.000 1.001 53 D CA 1.342 55.350 54.000 0.012 0.000 0.841 53 D CB -0.874 39.929 40.800 0.006 0.000 0.949 53 D HN 0.309 nan 8.370 nan 0.000 0.446 54 L N -1.274 119.941 121.223 -0.013 0.000 2.079 54 L HA -0.197 4.143 4.340 0.000 0.000 0.210 54 L C 2.620 179.405 176.870 -0.142 0.000 1.081 54 L CA 1.455 56.240 54.840 -0.090 0.000 0.752 54 L CB -0.544 41.481 42.059 -0.056 0.000 0.896 54 L HN 0.092 nan 8.230 nan 0.000 0.433 55 Y N 1.234 121.439 120.300 -0.159 0.000 2.184 55 Y HA -0.185 4.365 4.550 0.000 0.000 0.290 55 Y C 2.552 178.392 175.900 -0.100 0.000 1.129 55 Y CA 1.532 59.547 58.100 -0.143 0.000 1.144 55 Y CB -0.174 38.223 38.460 -0.105 0.000 0.995 55 Y HN 0.202 nan 8.280 nan 0.000 0.513 56 N N 0.616 119.319 118.700 0.004 0.000 2.166 56 N HA -0.174 4.566 4.740 0.000 0.000 0.186 56 N C 1.666 177.125 175.510 -0.084 0.000 1.019 56 N CA 1.713 54.733 53.050 -0.051 0.000 0.856 56 N CB -0.324 38.176 38.487 0.023 0.000 0.993 56 N HN 0.559 nan 8.380 nan 0.000 0.426 57 E N 0.719 120.868 120.200 -0.084 0.000 2.047 57 E HA -0.089 4.261 4.350 0.000 0.000 0.191 57 E C 2.105 178.663 176.600 -0.070 0.000 0.987 57 E CA 0.624 56.999 56.400 -0.043 0.000 0.799 57 E CB 0.002 29.665 29.700 -0.062 0.000 0.752 57 E HN 0.234 nan 8.360 nan 0.000 0.449 58 R N 0.400 120.760 120.500 -0.234 0.000 2.083 58 R HA -0.225 4.115 4.340 0.000 0.000 0.237 58 R C 2.319 178.499 176.300 -0.200 0.000 1.137 58 R CA 1.785 57.729 56.100 -0.261 0.000 0.951 58 R CB -0.197 29.861 30.300 -0.403 0.000 0.851 58 R HN 0.164 nan 8.270 nan 0.000 0.434 59 M N -0.116 119.314 119.600 -0.283 0.000 2.065 59 M HA -0.198 4.282 4.480 0.000 0.000 0.259 59 M C 1.894 178.146 176.300 -0.081 0.000 1.069 59 M CA 1.815 56.977 55.300 -0.230 0.000 1.110 59 M CB -0.559 31.878 32.600 -0.273 0.000 1.328 59 M HN 0.238 nan 8.290 nan 0.000 0.405 60 F N 0.673 120.542 119.950 -0.135 0.000 2.091 60 F HA -0.245 4.282 4.527 0.000 0.000 0.299 60 F C 2.255 178.023 175.800 -0.053 0.000 1.103 60 F CA 1.956 59.910 58.000 -0.077 0.000 1.228 60 F CB -0.543 38.423 39.000 -0.057 0.000 0.984 60 F HN 0.104 nan 8.300 nan 0.000 0.477 61 R N 0.278 120.693 120.500 -0.141 0.000 2.096 61 R HA -0.214 4.126 4.340 0.000 0.000 0.240 61 R C 2.356 178.517 176.300 -0.232 0.000 1.139 61 R CA 2.250 58.234 56.100 -0.193 0.000 0.952 61 R CB -0.790 29.496 30.300 -0.023 0.000 0.854 61 R HN 0.392 nan 8.270 nan 0.000 0.436 62 I N 0.671 121.136 120.570 -0.176 0.000 2.142 62 I HA -0.292 3.878 4.170 0.000 0.000 0.240 62 I C 2.688 178.689 176.117 -0.194 0.000 1.078 62 I CA 1.237 62.441 61.300 -0.161 0.000 1.343 62 I CB -0.327 37.594 38.000 -0.132 0.000 1.046 62 I HN 0.164 nan 8.210 nan 0.000 0.405 63 K N 0.926 121.203 120.400 -0.204 0.000 2.152 63 K HA -0.232 4.088 4.320 0.000 0.000 0.206 63 K C 2.356 178.811 176.600 -0.242 0.000 1.048 63 K CA 1.304 57.482 56.287 -0.182 0.000 0.933 63 K CB -0.077 32.353 32.500 -0.117 0.000 0.721 63 K HN 0.179 nan 8.250 nan 0.000 0.447 64 R N 0.090 120.341 120.500 -0.415 0.000 2.090 64 R HA -0.065 4.275 4.340 0.000 0.000 0.228 64 R C 2.078 178.269 176.300 -0.182 0.000 1.110 64 R CA 1.185 57.051 56.100 -0.390 0.000 0.973 64 R CB -0.180 29.734 30.300 -0.643 0.000 0.869 64 R HN 0.236 nan 8.270 nan 0.000 0.440 65 A N 1.107 123.828 122.820 -0.165 0.000 1.898 65 A HA -0.101 4.219 4.320 0.000 0.000 0.216 65 A C 2.247 179.728 177.584 -0.173 0.000 1.181 65 A CA 0.942 52.914 52.037 -0.109 0.000 0.620 65 A CB -0.459 18.434 19.000 -0.178 0.000 0.819 65 A HN 0.290 nan 8.150 nan 0.000 0.442 66 L N -0.622 120.496 121.223 -0.176 0.000 2.046 66 L HA -0.211 4.129 4.340 0.000 0.000 0.208 66 L C 2.371 179.172 176.870 -0.116 0.000 1.077 66 L CA 1.850 56.596 54.840 -0.158 0.000 0.747 66 L CB -0.563 41.418 42.059 -0.130 0.000 0.896 66 L HN 0.509 nan 8.230 nan 0.000 0.432 67 D N 0.105 120.449 120.400 -0.094 0.000 2.117 67 D HA -0.193 4.448 4.640 0.000 0.000 0.197 67 D C 2.329 178.608 176.300 -0.036 0.000 0.987 67 D CA 1.087 55.050 54.000 -0.062 0.000 0.829 67 D CB 0.040 40.808 40.800 -0.053 0.000 0.961 67 D HN 0.172 nan 8.370 nan 0.000 0.460 68 L N -0.173 121.052 121.223 0.004 0.000 2.012 68 L HA -0.179 4.161 4.340 0.000 0.000 0.210 68 L C 2.614 179.534 176.870 0.084 0.000 1.073 68 L CA 1.271 56.164 54.840 0.088 0.000 0.748 68 L CB -0.642 41.561 42.059 0.239 0.000 0.891 68 L HN 0.128 nan 8.230 nan 0.000 0.431 69 S N 0.422 116.136 115.700 0.024 0.000 2.353 69 S HA -0.192 4.278 4.470 0.000 0.000 0.222 69 S C 1.955 176.411 174.600 -0.240 0.000 1.035 69 S CA 1.801 59.959 58.200 -0.069 0.000 1.025 69 S CB -0.334 62.754 63.200 -0.187 0.000 0.902 69 S HN 0.399 nan 8.310 nan 0.000 0.440 70 L N 0.697 121.797 121.223 -0.205 0.000 2.127 70 L HA 0.066 4.406 4.340 0.000 0.000 0.211 70 L C 1.895 178.594 176.870 -0.285 0.000 1.089 70 L CA 1.852 56.544 54.840 -0.245 0.000 0.757 70 L CB -0.817 41.166 42.059 -0.127 0.000 0.899 70 L HN 0.106 nan 8.230 nan 0.000 0.434 71 K N -1.834 118.470 120.400 -0.160 0.000 2.296 71 K HA -0.027 4.293 4.320 0.000 0.000 0.200 71 K C -0.090 176.524 176.600 0.023 0.000 1.048 71 K CA 0.665 56.921 56.287 -0.052 0.000 0.966 71 K CB -0.101 32.401 32.500 0.003 0.000 0.754 71 K HN 0.419 nan 8.250 nan 0.000 0.466 72 H N 0.142 119.240 119.070 0.048 0.000 2.880 72 H HA -0.126 4.430 4.556 0.000 0.000 0.304 72 H C -0.518 174.831 175.328 0.034 0.000 1.259 72 H CA 0.546 56.621 56.048 0.045 0.000 1.153 72 H CB -1.031 28.747 29.762 0.026 0.000 1.395 72 H HN 0.128 nan 8.280 nan 0.000 0.420 73 R N -0.019 120.548 120.500 0.112 0.000 2.905 73 R HA 0.776 5.116 4.340 0.000 0.000 0.260 73 R C 0.853 177.142 176.300 -0.019 0.000 1.086 73 R CA -0.591 55.542 56.100 0.055 0.000 0.978 73 R CB 2.021 32.354 30.300 0.055 0.000 1.215 73 R HN 0.288 nan 8.270 nan 0.000 0.480 74 I N -2.609 117.924 120.570 -0.062 0.000 3.191 74 I HA 0.500 4.670 4.170 0.000 0.000 0.313 74 I C -0.625 175.502 176.117 0.016 0.000 1.193 74 I CA -1.260 59.925 61.300 -0.192 0.000 0.968 74 I CB 1.636 39.397 38.000 -0.397 0.000 1.262 74 I HN 0.239 nan 8.210 nan 0.000 0.456 75 L N 1.345 122.611 121.223 0.073 0.000 2.476 75 L HA 0.388 4.728 4.340 0.000 0.000 0.264 75 L C -2.188 174.911 176.870 0.382 0.000 1.224 75 L CA -1.463 53.514 54.840 0.229 0.000 0.821 75 L CB -0.152 42.074 42.059 0.279 0.000 1.101 75 L HN 0.377 nan 8.230 nan 0.000 0.488 76 P HA 0.017 nan 4.420 nan 0.000 0.276 76 P C 0.110 177.221 177.300 -0.316 0.000 1.230 76 P CA -0.373 62.726 63.100 -0.002 0.000 0.776 76 P CB 0.606 32.285 31.700 -0.035 0.000 0.888 77 K N 3.434 123.365 120.400 -0.781 0.000 2.163 77 K HA -0.286 4.034 4.320 0.000 0.000 0.210 77 K C 0.714 176.706 176.600 -1.014 0.000 1.048 77 K CA 2.179 57.365 56.287 -1.834 0.000 0.928 77 K CB -0.191 31.564 32.500 -1.241 0.000 0.716 77 K HN 0.388 nan 8.250 nan 0.000 0.459 78 E N 0.380 120.294 120.200 -0.477 0.000 2.333 78 E HA -0.142 4.208 4.350 0.000 0.000 0.198 78 E C 1.500 178.035 176.600 -0.107 0.000 1.007 78 E CA 1.104 57.364 56.400 -0.233 0.000 0.845 78 E CB 0.057 29.673 29.700 -0.139 0.000 0.766 78 E HN 0.551 nan 8.360 nan 0.000 0.507 79 Q N -0.755 119.012 119.800 -0.055 0.000 2.247 79 Q HA 0.052 4.392 4.340 0.000 0.000 0.211 79 Q C -0.314 175.846 176.000 0.268 0.000 0.861 79 Q CA -0.372 55.495 55.803 0.108 0.000 0.949 79 Q CB 0.344 29.162 28.738 0.133 0.000 1.115 79 Q HN 0.214 nan 8.270 nan 0.000 0.507 80 W N 1.905 123.217 121.300 0.021 0.000 2.193 80 W HA 0.088 4.748 4.660 0.000 0.000 0.338 80 W C 0.449 177.012 176.519 0.072 0.000 1.310 80 W CA -1.267 56.095 57.345 0.029 0.000 1.243 80 W CB 0.056 29.515 29.460 -0.000 0.000 1.165 80 W HN -0.242 nan 8.180 nan 0.000 0.566 81 V N 4.110 124.222 119.914 0.331 0.000 2.637 81 V HA 0.024 4.144 4.120 0.000 0.000 0.296 81 V C 0.534 176.809 176.094 0.302 0.000 1.046 81 V CA -0.642 61.830 62.300 0.286 0.000 1.066 81 V CB 0.058 32.072 31.823 0.320 0.000 0.968 81 V HN 0.293 nan 8.190 nan 0.000 0.483 82 K N 3.418 123.924 120.400 0.177 0.000 2.234 82 K HA 0.199 4.519 4.320 0.000 0.000 0.282 82 K C 0.636 177.184 176.600 -0.086 0.000 1.039 82 K CA -0.497 55.851 56.287 0.102 0.000 0.928 82 K CB 0.793 33.333 32.500 0.066 0.000 1.039 82 K HN 0.649 nan 8.250 nan 0.000 0.470 83 Y N 3.634 123.680 120.300 -0.424 0.000 2.108 83 Y HA -0.359 4.191 4.550 0.000 0.000 0.274 83 Y C 1.780 177.414 175.900 -0.442 0.000 1.229 83 Y CA 2.389 59.948 58.100 -0.902 0.000 1.129 83 Y CB 0.101 38.215 38.460 -0.576 0.000 0.946 83 Y HN 0.689 nan 8.280 nan 0.000 0.509 84 E N -0.012 119.948 120.200 -0.399 0.000 2.481 84 E HA -0.106 4.244 4.350 0.000 0.000 0.195 84 E C 0.817 177.279 176.600 -0.230 0.000 1.047 84 E CA 1.080 57.247 56.400 -0.388 0.000 0.867 84 E CB -0.375 29.227 29.700 -0.165 0.000 0.858 84 E HN 0.742 nan 8.360 nan 0.000 0.513 85 E N 1.142 121.249 120.200 -0.154 0.000 2.501 85 E HA 0.046 4.396 4.350 0.000 0.000 0.200 85 E C -0.168 176.422 176.600 -0.016 0.000 1.016 85 E CA -0.264 56.103 56.400 -0.055 0.000 0.921 85 E CB 0.351 30.054 29.700 0.005 0.000 1.034 85 E HN 0.115 nan 8.360 nan 0.000 0.468 86 D N 2.923 123.281 120.400 -0.070 0.000 2.343 86 D HA 0.001 4.641 4.640 0.000 0.000 0.255 86 D C -0.384 175.941 176.300 0.043 0.000 1.187 86 D CA -0.067 53.966 54.000 0.055 0.000 0.875 86 D CB 0.712 41.573 40.800 0.103 0.000 1.136 86 D HN 0.036 nan 8.370 nan 0.000 0.469 87 K N 3.912 124.378 120.400 0.111 0.000 2.253 87 K HA 0.402 4.722 4.320 0.000 0.000 0.277 87 K C -2.344 174.310 176.600 0.091 0.000 1.053 87 K CA -1.602 54.751 56.287 0.111 0.000 0.892 87 K CB 1.756 34.355 32.500 0.165 0.000 1.102 87 K HN 0.093 nan 8.250 nan 0.000 0.469 88 P HA -0.028 nan 4.420 nan 0.000 0.218 88 P C 0.038 177.278 177.300 -0.100 0.000 1.793 88 P CA -0.457 62.581 63.100 -0.103 0.000 0.941 88 P CB -0.558 31.110 31.700 -0.053 0.000 1.919 89 Y N -0.304 120.050 120.300 0.090 0.000 2.283 89 Y HA -0.164 4.386 4.550 0.000 0.000 0.285 89 Y C 1.525 177.558 175.900 0.222 0.000 1.176 89 Y CA 1.025 59.206 58.100 0.135 0.000 1.229 89 Y CB -1.233 37.296 38.460 0.116 0.000 0.975 89 Y HN 0.085 nan 8.280 nan 0.000 0.537 90 L N 0.301 121.438 121.223 -0.142 0.000 2.425 90 L HA 0.163 4.503 4.340 0.000 0.000 0.215 90 L C 2.331 179.263 176.870 0.104 0.000 1.065 90 L CA 1.441 56.364 54.840 0.140 0.000 0.842 90 L CB -0.706 41.336 42.059 -0.029 0.000 1.033 90 L HN 0.265 nan 8.230 nan 0.000 0.474 91 E N 0.966 121.139 120.200 -0.045 0.000 2.132 91 E HA -0.272 4.078 4.350 0.000 0.000 0.218 91 E C -0.785 175.818 176.600 0.005 0.000 1.058 91 E CA 2.972 59.357 56.400 -0.025 0.000 0.882 91 E CB -1.217 28.456 29.700 -0.046 0.000 0.774 91 E HN 0.417 nan 8.360 nan 0.000 0.467 92 P HA -0.191 nan 4.420 nan 0.000 0.216 92 P C 1.033 178.286 177.300 -0.078 0.000 1.153 92 P CA 1.776 64.821 63.100 -0.091 0.000 0.848 92 P CB -0.331 31.257 31.700 -0.186 0.000 0.787 93 Y N -0.193 120.117 120.300 0.017 0.000 2.128 93 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 93 Y C 2.708 178.614 175.900 0.009 0.000 1.154 93 Y CA 0.658 58.771 58.100 0.021 0.000 1.149 93 Y CB -1.291 37.194 38.460 0.041 0.000 0.976 93 Y HN -0.127 nan 8.280 nan 0.000 0.505 94 L N 1.030 122.356 121.223 0.172 0.000 2.012 94 L HA -0.243 4.097 4.340 0.000 0.000 0.210 94 L C 1.984 178.885 176.870 0.051 0.000 1.073 94 L CA 1.859 56.750 54.840 0.086 0.000 0.748 94 L CB -0.828 41.261 42.059 0.050 0.000 0.891 94 L HN 0.112 nan 8.230 nan 0.000 0.431 95 K N -0.625 119.794 120.400 0.033 0.000 2.063 95 K HA -0.248 4.072 4.320 0.000 0.000 0.208 95 K C 2.014 178.625 176.600 0.018 0.000 1.048 95 K CA 1.605 57.902 56.287 0.017 0.000 0.928 95 K CB -0.240 32.260 32.500 0.001 0.000 0.713 95 K HN 0.357 nan 8.250 nan 0.000 0.442 96 E N 1.475 121.688 120.200 0.021 0.000 2.051 96 E HA -0.132 4.218 4.350 0.000 0.000 0.192 96 E C 1.960 178.578 176.600 0.031 0.000 0.991 96 E CA 1.030 57.442 56.400 0.022 0.000 0.799 96 E CB -0.273 29.440 29.700 0.022 0.000 0.748 96 E HN -0.013 nan 8.360 nan 0.000 0.449 97 V N 0.774 120.716 119.914 0.048 0.000 2.282 97 V HA -0.283 3.837 4.120 0.000 0.000 0.249 97 V C 2.395 178.504 176.094 0.025 0.000 1.057 97 V CA 2.092 64.415 62.300 0.038 0.000 1.032 97 V CB -0.437 31.413 31.823 0.044 0.000 0.645 97 V HN 0.352 nan 8.190 nan 0.000 0.447 98 I N -0.991 119.594 120.570 0.025 0.000 2.439 98 I HA -0.184 3.986 4.170 0.000 0.000 0.251 98 I C 2.645 178.775 176.117 0.022 0.000 1.139 98 I CA 1.199 62.512 61.300 0.021 0.000 1.438 98 I CB -0.348 37.664 38.000 0.021 0.000 1.085 98 I HN 0.177 nan 8.210 nan 0.000 0.427 99 R N 1.093 121.606 120.500 0.021 0.000 2.066 99 R HA -0.150 4.190 4.340 0.000 0.000 0.232 99 R C 2.190 178.504 176.300 0.022 0.000 1.131 99 R CA 1.462 57.575 56.100 0.021 0.000 0.955 99 R CB -0.055 30.255 30.300 0.017 0.000 0.851 99 R HN 0.310 nan 8.270 nan 0.000 0.432 100 E N -0.313 119.897 120.200 0.017 0.000 2.058 100 E HA -0.265 4.085 4.350 0.000 0.000 0.194 100 E C 2.103 178.710 176.600 0.011 0.000 0.997 100 E CA 1.279 57.684 56.400 0.009 0.000 0.801 100 E CB -0.109 29.593 29.700 0.004 0.000 0.746 100 E HN 0.221 nan 8.360 nan 0.000 0.450 101 R N 0.748 121.256 120.500 0.015 0.000 2.073 101 R HA -0.142 4.198 4.340 0.000 0.000 0.234 101 R C 2.443 178.761 176.300 0.031 0.000 1.134 101 R CA 1.021 57.132 56.100 0.018 0.000 0.952 101 R CB -0.249 30.061 30.300 0.017 0.000 0.850 101 R HN 0.183 nan 8.270 nan 0.000 0.433 102 L N 0.586 121.829 121.223 0.034 0.000 2.042 102 L HA -0.233 4.107 4.340 0.000 0.000 0.210 102 L C 2.664 179.574 176.870 0.066 0.000 1.076 102 L CA 1.888 56.755 54.840 0.045 0.000 0.749 102 L CB -0.669 41.414 42.059 0.039 0.000 0.893 102 L HN 0.434 nan 8.230 nan 0.000 0.432 103 E N 0.552 120.794 120.200 0.069 0.000 2.023 103 E HA -0.268 4.082 4.350 0.000 0.000 0.196 103 E C 2.333 179.021 176.600 0.145 0.000 1.003 103 E CA 1.426 57.892 56.400 0.110 0.000 0.809 103 E CB -0.004 29.743 29.700 0.079 0.000 0.755 103 E HN 0.345 nan 8.360 nan 0.000 0.449 104 R N 0.391 120.935 120.500 0.074 0.000 2.112 104 R HA -0.215 4.125 4.340 0.000 0.000 0.242 104 R C 2.518 178.899 176.300 0.135 0.000 1.137 104 R CA 2.090 58.230 56.100 0.067 0.000 0.944 104 R CB -0.459 29.847 30.300 0.010 0.000 0.857 104 R HN 0.377 nan 8.270 nan 0.000 0.435 105 E N 0.224 120.482 120.200 0.096 0.000 2.049 105 E HA -0.243 4.107 4.350 0.000 0.000 0.198 105 E C 2.094 178.759 176.600 0.109 0.000 1.007 105 E CA 1.483 57.936 56.400 0.088 0.000 0.809 105 E CB -0.192 29.544 29.700 0.060 0.000 0.749 105 E HN 0.420 nan 8.360 nan 0.000 0.450 106 A N 1.237 124.127 122.820 0.118 0.000 1.933 106 A HA -0.191 4.129 4.320 0.000 0.000 0.218 106 A C 1.908 179.564 177.584 0.120 0.000 1.175 106 A CA 1.042 53.136 52.037 0.096 0.000 0.628 106 A CB -0.880 18.171 19.000 0.085 0.000 0.814 106 A HN 0.530 nan 8.150 nan 0.000 0.444 107 W N 1.534 122.835 121.300 0.003 0.000 2.358 107 W HA -0.126 4.534 4.660 0.000 0.000 0.303 107 W C 1.179 177.699 176.519 0.002 0.000 1.208 107 W CA 1.749 59.096 57.345 0.002 0.000 1.274 107 W CB -0.421 29.041 29.460 0.002 0.000 1.138 107 W HN 0.419 nan 8.180 nan 0.000 0.515 108 N N 0.738 119.623 118.700 0.309 0.000 2.573 108 N HA -0.115 4.625 4.740 0.000 0.000 0.187 108 N C 1.389 176.955 175.510 0.093 0.000 1.107 108 N CA 1.058 54.226 53.050 0.195 0.000 0.918 108 N CB -0.116 38.453 38.487 0.137 0.000 0.966 108 N HN 0.388 nan 8.380 nan 0.000 0.448 109 K N 0.659 121.092 120.400 0.055 0.000 2.063 109 K HA 0.054 4.374 4.320 0.000 0.000 0.204 109 K C 0.823 177.409 176.600 -0.023 0.000 1.039 109 K CA 0.057 56.353 56.287 0.014 0.000 0.957 109 K CB 0.033 32.537 32.500 0.007 0.000 0.764 109 K HN -0.099 nan 8.250 nan 0.000 0.447 110 K N 0.000 120.355 120.400 -0.074 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.202 56.287 -0.141 0.000 0.838 110 K CB 0.000 32.311 32.500 -0.315 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543