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 1f30_1_K DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALIDHLDTMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.704 174.700 0.007 0.000 1.109 12 T CA 0.000 62.104 62.100 0.006 0.000 1.349 12 T CB 0.000 68.872 68.868 0.007 0.000 0.612 13 N N 0.394 119.099 118.700 0.009 0.000 2.257 13 N HA 0.413 5.153 4.740 0.000 0.000 0.239 13 N C -0.103 175.415 175.510 0.013 0.000 1.299 13 N CA -0.384 52.673 53.050 0.012 0.000 0.848 13 N CB -0.085 38.412 38.487 0.016 0.000 0.992 13 N HN 0.762 nan 8.380 nan 0.000 0.437 14 L N -2.594 118.641 121.223 0.019 0.000 2.257 14 L HA 0.519 4.859 4.340 0.000 0.000 0.257 14 L C -0.786 176.104 176.870 0.034 0.000 1.033 14 L CA -1.347 53.504 54.840 0.019 0.000 0.835 14 L CB 1.063 43.130 42.059 0.013 0.000 1.398 14 L HN 0.346 nan 8.230 nan 0.000 0.429 15 L N 0.115 121.356 121.223 0.030 0.000 2.360 15 L HA 0.365 4.705 4.340 0.000 0.000 0.271 15 L C -0.409 176.504 176.870 0.071 0.000 1.057 15 L CA -0.051 54.821 54.840 0.053 0.000 0.803 15 L CB 0.545 42.624 42.059 0.032 0.000 1.207 15 L HN 0.294 nan 8.230 nan 0.000 0.445 16 Y N 0.834 121.132 120.300 -0.004 0.000 2.411 16 Y HA 0.418 4.968 4.550 0.000 0.000 0.333 16 Y C 0.214 176.112 175.900 -0.004 0.000 1.186 16 Y CA 0.548 58.646 58.100 -0.004 0.000 1.381 16 Y CB 0.880 39.338 38.460 -0.003 0.000 1.273 16 Y HN 0.641 nan 8.280 nan 0.000 0.546 17 T N 5.887 119.847 114.554 -0.991 0.000 3.047 17 T HA 0.269 4.619 4.350 0.000 0.000 0.340 17 T C 0.039 174.258 174.700 -0.802 0.000 1.421 17 T CA -0.839 60.797 62.100 -0.772 0.000 1.090 17 T CB 1.011 69.687 68.868 -0.320 0.000 1.292 17 T HN 0.835 nan 8.240 nan 0.000 0.480 18 R N 2.074 122.246 120.500 -0.546 0.000 2.357 18 R HA 0.053 4.393 4.340 0.000 0.000 0.202 18 R C 0.849 177.049 176.300 -0.165 0.000 1.047 18 R CA -0.019 55.921 56.100 -0.267 0.000 1.034 18 R CB -0.137 30.094 30.300 -0.115 0.000 0.875 18 R HN 0.389 nan 8.270 nan 0.000 0.473 19 N N 1.956 120.545 118.700 -0.186 0.000 2.429 19 N HA -0.103 4.637 4.740 0.000 0.000 0.271 19 N C 0.369 175.829 175.510 -0.083 0.000 1.272 19 N CA 0.391 53.373 53.050 -0.113 0.000 0.921 19 N CB 0.788 39.210 38.487 -0.108 0.000 1.128 19 N HN 0.032 nan 8.380 nan 0.000 0.481 20 D N 2.929 123.297 120.400 -0.054 0.000 2.230 20 D HA -0.194 4.446 4.640 0.000 0.000 0.189 20 D C 0.221 176.504 176.300 -0.028 0.000 1.006 20 D CA 1.073 55.053 54.000 -0.033 0.000 0.853 20 D CB -0.155 40.630 40.800 -0.024 0.000 0.959 20 D HN 0.380 nan 8.370 nan 0.000 0.449 21 V N 1.119 121.015 119.914 -0.030 0.000 3.035 21 V HA -0.208 3.912 4.120 0.000 0.000 0.279 21 V C 0.845 176.927 176.094 -0.019 0.000 1.460 21 V CA 0.773 63.058 62.300 -0.025 0.000 1.463 21 V CB -0.665 31.140 31.823 -0.030 0.000 0.834 21 V HN 0.439 nan 8.190 nan 0.000 0.478 22 S N 2.561 118.253 115.700 -0.013 0.000 2.560 22 S HA 0.071 4.541 4.470 0.000 0.000 0.284 22 S C 0.650 175.246 174.600 -0.006 0.000 1.327 22 S CA -0.133 58.063 58.200 -0.006 0.000 1.055 22 S CB 0.757 63.955 63.200 -0.005 0.000 0.868 22 S HN 0.735 nan 8.310 nan 0.000 0.506 23 D N 1.751 122.151 120.400 -0.000 0.000 2.309 23 D HA -0.068 4.572 4.640 0.000 0.000 0.212 23 D C 1.912 178.211 176.300 -0.001 0.000 0.968 23 D CA 1.345 55.346 54.000 0.001 0.000 0.882 23 D CB -0.201 40.605 40.800 0.010 0.000 0.918 23 D HN 0.568 nan 8.370 nan 0.000 0.503 24 S N 0.324 116.023 115.700 -0.002 0.000 2.344 24 S HA -0.191 4.279 4.470 0.000 0.000 0.217 24 S C 1.748 176.345 174.600 -0.006 0.000 1.033 24 S CA 1.163 59.361 58.200 -0.003 0.000 1.017 24 S CB -0.113 63.085 63.200 -0.003 0.000 0.941 24 S HN 0.231 nan 8.310 nan 0.000 0.430 25 E N 0.661 120.856 120.200 -0.008 0.000 2.208 25 E HA -0.074 4.277 4.350 0.000 0.000 0.193 25 E C 2.272 178.864 176.600 -0.014 0.000 0.988 25 E CA 0.703 57.096 56.400 -0.011 0.000 0.828 25 E CB -0.051 29.642 29.700 -0.013 0.000 0.763 25 E HN 0.497 nan 8.360 nan 0.000 0.478 26 K N 1.357 121.749 120.400 -0.014 0.000 1.978 26 K HA -0.171 4.149 4.320 0.000 0.000 0.214 26 K C 2.102 178.694 176.600 -0.013 0.000 1.049 26 K CA 1.439 57.717 56.287 -0.016 0.000 0.939 26 K CB -0.103 32.388 32.500 -0.016 0.000 0.721 26 K HN -0.019 nan 8.250 nan 0.000 0.441 27 K N 0.401 120.796 120.400 -0.009 0.000 2.103 27 K HA -0.151 4.170 4.320 0.000 0.000 0.207 27 K C 2.234 178.829 176.600 -0.008 0.000 1.048 27 K CA 1.299 57.582 56.287 -0.006 0.000 0.930 27 K CB -0.186 32.312 32.500 -0.003 0.000 0.716 27 K HN 0.172 nan 8.250 nan 0.000 0.444 28 A N 1.123 123.938 122.820 -0.009 0.000 1.858 28 A HA -0.160 4.160 4.320 0.000 0.000 0.216 28 A C 2.301 179.878 177.584 -0.012 0.000 1.190 28 A CA 2.084 54.116 52.037 -0.009 0.000 0.617 28 A CB -1.033 17.962 19.000 -0.009 0.000 0.827 28 A HN 0.247 nan 8.150 nan 0.000 0.443 29 T N -0.121 114.424 114.554 -0.016 0.000 2.674 29 T HA -0.129 4.221 4.350 0.000 0.000 0.265 29 T C 1.877 176.564 174.700 -0.021 0.000 1.039 29 T CA 1.620 63.707 62.100 -0.020 0.000 1.150 29 T CB -0.593 68.261 68.868 -0.024 0.000 0.864 29 T HN 0.133 nan 8.240 nan 0.000 0.427 30 V N 1.681 121.584 119.914 -0.020 0.000 2.439 30 V HA -0.185 3.936 4.120 0.000 0.000 0.253 30 V C 2.695 178.779 176.094 -0.016 0.000 1.074 30 V CA 1.694 63.983 62.300 -0.019 0.000 1.076 30 V CB -0.528 31.286 31.823 -0.015 0.000 0.664 30 V HN 0.413 nan 8.190 nan 0.000 0.461 31 E N -0.268 119.925 120.200 -0.012 0.000 2.051 31 E HA -0.128 4.222 4.350 0.000 0.000 0.189 31 E C 2.089 178.683 176.600 -0.009 0.000 0.979 31 E CA 0.898 57.293 56.400 -0.008 0.000 0.803 31 E CB -0.265 29.431 29.700 -0.005 0.000 0.761 31 E HN 0.460 nan 8.360 nan 0.000 0.451 32 L N 1.104 122.320 121.223 -0.012 0.000 1.989 32 L HA -0.174 4.167 4.340 0.000 0.000 0.211 32 L C 2.350 179.210 176.870 -0.017 0.000 1.071 32 L CA 1.602 56.434 54.840 -0.013 0.000 0.749 32 L CB -0.835 41.215 42.059 -0.016 0.000 0.890 32 L HN 0.117 nan 8.230 nan 0.000 0.431 33 L N -0.510 120.696 121.223 -0.029 0.000 1.994 33 L HA -0.239 4.101 4.340 0.000 0.000 0.208 33 L C 2.420 179.268 176.870 -0.037 0.000 1.071 33 L CA 1.538 56.350 54.840 -0.047 0.000 0.745 33 L CB -0.902 41.125 42.059 -0.054 0.000 0.892 33 L HN 0.381 nan 8.230 nan 0.000 0.431 34 N N -0.042 118.644 118.700 -0.023 0.000 2.258 34 N HA -0.228 4.513 4.740 0.000 0.000 0.187 34 N C 1.923 177.435 175.510 0.004 0.000 1.012 34 N CA 1.123 54.166 53.050 -0.012 0.000 0.870 34 N CB -0.172 38.311 38.487 -0.006 0.000 0.977 34 N HN 0.302 nan 8.380 nan 0.000 0.434 35 R N 0.646 121.150 120.500 0.007 0.000 2.073 35 R HA -0.047 4.293 4.340 0.000 0.000 0.229 35 R C 1.764 178.094 176.300 0.050 0.000 1.120 35 R CA 0.969 57.082 56.100 0.023 0.000 0.967 35 R CB 0.146 30.457 30.300 0.017 0.000 0.862 35 R HN 0.217 nan 8.270 nan 0.000 0.436 36 Q N 0.103 119.931 119.800 0.048 0.000 2.046 36 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 36 Q C 2.274 178.355 176.000 0.135 0.000 0.975 36 Q CA 1.267 57.141 55.803 0.119 0.000 0.836 36 Q CB -0.403 28.331 28.738 -0.007 0.000 0.896 36 Q HN 0.207 nan 8.270 nan 0.000 0.428 37 V N 1.648 121.564 119.914 0.004 0.000 2.282 37 V HA -0.283 3.837 4.120 0.000 0.000 0.249 37 V C 2.401 178.544 176.094 0.081 0.000 1.057 37 V CA 1.692 63.995 62.300 0.005 0.000 1.032 37 V CB -0.647 31.163 31.823 -0.022 0.000 0.645 37 V HN 0.275 nan 8.190 nan 0.000 0.447 38 I N -0.506 120.103 120.570 0.066 0.000 2.127 38 I HA -0.350 3.820 4.170 0.000 0.000 0.241 38 I C 2.678 178.842 176.117 0.079 0.000 1.075 38 I CA 2.177 63.513 61.300 0.060 0.000 1.334 38 I CB -0.498 37.526 38.000 0.041 0.000 1.040 38 I HN 0.398 nan 8.210 nan 0.000 0.405 39 Q N 0.722 120.581 119.800 0.099 0.000 2.045 39 Q HA -0.247 4.094 4.340 0.000 0.000 0.206 39 Q C 2.302 178.331 176.000 0.048 0.000 0.991 39 Q CA 2.159 58.001 55.803 0.065 0.000 0.851 39 Q CB -0.149 28.633 28.738 0.075 0.000 0.911 39 Q HN 0.325 nan 8.270 nan 0.000 0.418 40 F N 0.586 120.499 119.950 -0.061 0.000 2.075 40 F HA -0.205 4.322 4.527 0.000 0.000 0.297 40 F C 2.185 177.955 175.800 -0.050 0.000 1.113 40 F CA 1.223 59.182 58.000 -0.068 0.000 1.218 40 F CB -0.373 38.605 39.000 -0.037 0.000 0.984 40 F HN 0.121 nan 8.300 nan 0.000 0.472 41 I N -0.147 120.527 120.570 0.173 0.000 2.194 41 I HA -0.346 3.824 4.170 0.000 0.000 0.246 41 I C 2.120 178.260 176.117 0.039 0.000 1.093 41 I CA 1.941 63.295 61.300 0.089 0.000 1.355 41 I CB -0.480 37.562 38.000 0.069 0.000 1.046 41 I HN 0.123 nan 8.210 nan 0.000 0.413 42 D N 0.601 121.014 120.400 0.022 0.000 2.183 42 D HA -0.163 4.477 4.640 0.000 0.000 0.203 42 D C 1.957 178.230 176.300 -0.045 0.000 0.969 42 D CA 0.719 54.718 54.000 -0.002 0.000 0.842 42 D CB 0.072 40.874 40.800 0.003 0.000 0.957 42 D HN 0.109 nan 8.370 nan 0.000 0.484 43 L N 0.266 121.427 121.223 -0.103 0.000 2.141 43 L HA -0.077 4.263 4.340 0.000 0.000 0.209 43 L C 2.236 179.026 176.870 -0.133 0.000 1.094 43 L CA 1.848 56.568 54.840 -0.201 0.000 0.763 43 L CB -0.841 40.952 42.059 -0.444 0.000 0.908 43 L HN 0.136 nan 8.230 nan 0.000 0.437 44 S N -1.209 114.450 115.700 -0.067 0.000 2.368 44 S HA -0.167 4.303 4.470 0.000 0.000 0.224 44 S C 2.043 176.597 174.600 -0.077 0.000 1.029 44 S CA 1.315 59.495 58.200 -0.032 0.000 0.988 44 S CB -0.924 62.287 63.200 0.019 0.000 0.838 44 S HN 0.466 nan 8.310 nan 0.000 0.462 45 L N 0.781 121.968 121.223 -0.060 0.000 2.056 45 L HA 0.020 4.361 4.340 0.000 0.000 0.207 45 L C 2.646 179.423 176.870 -0.155 0.000 1.078 45 L CA 1.215 56.011 54.840 -0.072 0.000 0.749 45 L CB -0.592 41.465 42.059 -0.004 0.000 0.901 45 L HN 0.303 nan 8.230 nan 0.000 0.433 46 I N -0.515 119.968 120.570 -0.145 0.000 2.208 46 I HA -0.292 3.878 4.170 0.000 0.000 0.245 46 I C 2.477 178.383 176.117 -0.352 0.000 1.097 46 I CA 1.510 62.653 61.300 -0.261 0.000 1.363 46 I CB -0.487 37.431 38.000 -0.136 0.000 1.051 46 I HN 0.286 nan 8.210 nan 0.000 0.413 47 T N 0.466 114.908 114.554 -0.187 0.000 2.708 47 T HA -0.159 4.191 4.350 0.000 0.000 0.266 47 T C 1.966 176.457 174.700 -0.348 0.000 1.037 47 T CA 1.071 63.085 62.100 -0.144 0.000 1.146 47 T CB -0.101 68.771 68.868 0.006 0.000 0.865 47 T HN 0.143 nan 8.240 nan 0.000 0.435 48 K N 0.981 121.079 120.400 -0.504 0.000 2.211 48 K HA 0.046 4.366 4.320 0.000 0.000 0.203 48 K C 2.486 178.365 176.600 -1.201 0.000 1.050 48 K CA 0.707 56.415 56.287 -0.964 0.000 0.945 48 K CB -0.285 31.567 32.500 -1.080 0.000 0.732 48 K HN 0.308 nan 8.250 nan 0.000 0.451 49 Q N 0.255 119.644 119.800 -0.685 0.000 2.061 49 Q HA -0.084 4.256 4.340 0.000 0.000 0.204 49 Q C 2.024 177.865 176.000 -0.265 0.000 0.984 49 Q CA 1.723 57.338 55.803 -0.314 0.000 0.846 49 Q CB -0.188 28.374 28.738 -0.293 0.000 0.902 49 Q HN 0.273 nan 8.270 nan 0.000 0.421 50 A N -0.249 122.316 122.820 -0.425 0.000 1.898 50 A HA -0.227 4.093 4.320 0.000 0.000 0.216 50 A C 1.901 179.292 177.584 -0.322 0.000 1.181 50 A CA 1.887 53.652 52.037 -0.453 0.000 0.620 50 A CB -0.925 17.925 19.000 -0.250 0.000 0.819 50 A HN 0.541 nan 8.150 nan 0.000 0.442 51 H N -1.192 117.644 119.070 -0.389 0.000 2.289 51 H HA -0.238 4.318 4.556 0.000 0.000 0.294 51 H C 1.852 177.210 175.328 0.049 0.000 1.095 51 H CA 2.784 58.650 56.048 -0.304 0.000 1.256 51 H CB -0.252 29.148 29.762 -0.603 0.000 1.359 51 H HN 0.645 nan 8.280 nan 0.000 0.487 52 W N 0.339 121.673 121.300 0.057 0.000 2.409 52 W HA 0.015 4.675 4.660 0.000 0.000 0.299 52 W C 1.434 177.990 176.519 0.062 0.000 1.203 52 W CA 0.603 57.978 57.345 0.049 0.000 1.298 52 W CB -0.660 28.855 29.460 0.091 0.000 1.127 52 W HN 0.348 nan 8.180 nan 0.000 0.528 53 N N 0.423 119.287 118.700 0.274 0.000 2.270 53 N HA 0.042 4.783 4.740 0.000 0.000 0.198 53 N C 0.689 176.367 175.510 0.282 0.000 1.117 53 N CA 0.237 53.451 53.050 0.274 0.000 0.845 53 N CB 0.044 38.725 38.487 0.323 0.000 0.980 53 N HN 0.229 nan 8.380 nan 0.000 0.486 54 M N 0.001 119.678 119.600 0.129 0.000 2.247 54 M HA 0.456 4.936 4.480 0.000 0.000 0.326 54 M C -0.415 176.047 176.300 0.271 0.000 1.134 54 M CA -0.102 55.358 55.300 0.267 0.000 1.136 54 M CB 1.172 33.884 32.600 0.186 0.000 1.454 54 M HN -0.219 nan 8.290 nan 0.000 0.467 55 R N 0.558 121.198 120.500 0.233 0.000 2.710 55 R HA 0.854 5.194 4.340 0.000 0.000 0.270 55 R C -0.584 175.771 176.300 0.092 0.000 1.021 55 R CA -0.436 55.671 56.100 0.012 0.000 0.889 55 R CB 2.054 32.315 30.300 -0.066 0.000 1.243 55 R HN 1.172 nan 8.270 nan 0.000 0.464 56 G N 0.358 109.176 108.800 0.030 0.000 2.352 56 G HA2 0.216 4.176 3.960 0.000 0.000 0.324 56 G HA3 0.216 4.176 3.960 0.000 0.000 0.324 56 G C -1.156 173.802 174.900 0.096 0.000 1.249 56 G CA -0.561 44.576 45.100 0.062 0.000 1.053 56 G HN 0.789 nan 8.290 nan 0.000 0.492 57 A N -0.246 122.619 122.820 0.075 0.000 2.540 57 A HA 0.530 4.850 4.320 0.000 0.000 0.239 57 A C 1.313 178.946 177.584 0.082 0.000 1.061 57 A CA 1.608 53.684 52.037 0.065 0.000 0.758 57 A CB -0.505 18.520 19.000 0.042 0.000 0.991 57 A HN 2.279 nan 8.150 nan 0.000 0.502 58 N N 0.623 119.364 118.700 0.067 0.000 2.747 58 N HA -0.236 4.504 4.740 0.000 0.000 0.249 58 N C 0.454 175.997 175.510 0.054 0.000 1.107 58 N CA 0.787 53.859 53.050 0.037 0.000 0.707 58 N CB -1.083 37.404 38.487 0.001 0.000 1.054 58 N HN 0.794 nan 8.380 nan 0.000 0.555 59 F N 0.952 120.890 119.950 -0.019 0.000 2.010 59 F HA -0.207 4.321 4.527 0.000 0.000 0.296 59 F C 2.220 178.012 175.800 -0.013 0.000 1.146 59 F CA 1.956 59.945 58.000 -0.019 0.000 1.181 59 F CB -0.515 38.461 39.000 -0.041 0.000 0.965 59 F HN 0.190 nan 8.300 nan 0.000 0.480 60 I N 1.321 121.650 120.570 -0.401 0.000 2.145 60 I HA -0.345 3.825 4.170 0.000 0.000 0.244 60 I C 2.442 178.366 176.117 -0.322 0.000 1.075 60 I CA 1.870 62.888 61.300 -0.470 0.000 1.332 60 I CB -1.239 36.708 38.000 -0.089 0.000 1.033 60 I HN 0.352 nan 8.210 nan 0.000 0.410 61 A N -0.830 121.864 122.820 -0.210 0.000 1.902 61 A HA -0.147 4.173 4.320 0.000 0.000 0.217 61 A C 2.373 179.809 177.584 -0.247 0.000 1.181 61 A CA 2.172 54.090 52.037 -0.200 0.000 0.623 61 A CB -1.153 17.751 19.000 -0.160 0.000 0.818 61 A HN 0.336 nan 8.150 nan 0.000 0.443 62 V N -0.618 119.155 119.914 -0.236 0.000 2.379 62 V HA -0.216 3.904 4.120 0.000 0.000 0.245 62 V C 2.416 178.356 176.094 -0.258 0.000 1.044 62 V CA 2.280 64.445 62.300 -0.226 0.000 1.036 62 V CB -1.026 30.721 31.823 -0.127 0.000 0.664 62 V HN 0.859 nan 8.190 nan 0.000 0.453 63 H N 1.192 119.981 119.070 -0.469 0.000 2.289 63 H HA -0.219 4.338 4.556 0.000 0.000 0.296 63 H C 2.236 177.433 175.328 -0.218 0.000 1.091 63 H CA 2.544 58.305 56.048 -0.478 0.000 1.274 63 H CB -0.044 29.099 29.762 -1.031 0.000 1.364 63 H HN 0.537 nan 8.280 nan 0.000 0.490 64 E N -0.191 119.831 120.200 -0.295 0.000 2.106 64 E HA -0.168 4.182 4.350 0.000 0.000 0.192 64 E C 2.410 178.784 176.600 -0.377 0.000 0.984 64 E CA 0.935 57.161 56.400 -0.289 0.000 0.806 64 E CB -0.158 29.433 29.700 -0.183 0.000 0.750 64 E HN 0.556 nan 8.360 nan 0.000 0.458 65 M N 1.001 120.345 119.600 -0.426 0.000 2.144 65 M HA -0.207 4.273 4.480 0.000 0.000 0.260 65 M C 1.987 177.727 176.300 -0.935 0.000 1.067 65 M CA 1.466 56.384 55.300 -0.636 0.000 1.095 65 M CB -0.009 32.229 32.600 -0.604 0.000 1.365 65 M HN 0.117 nan 8.290 nan 0.000 0.406 66 L N -0.276 120.547 121.223 -0.666 0.000 2.083 66 L HA -0.240 4.100 4.340 0.000 0.000 0.209 66 L C 1.950 178.520 176.870 -0.500 0.000 1.083 66 L CA 1.105 55.612 54.840 -0.555 0.000 0.752 66 L CB -1.043 40.845 42.059 -0.284 0.000 0.899 66 L HN 0.281 nan 8.230 nan 0.000 0.433 67 D N 0.255 120.343 120.400 -0.520 0.000 2.182 67 D HA -0.137 4.503 4.640 0.000 0.000 0.201 67 D C 2.092 178.200 176.300 -0.321 0.000 0.986 67 D CA 1.394 55.120 54.000 -0.456 0.000 0.847 67 D CB -0.176 40.368 40.800 -0.427 0.000 0.942 67 D HN 0.362 nan 8.370 nan 0.000 0.467 68 G N -0.016 108.541 108.800 -0.404 0.000 2.402 68 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 68 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 68 G C 1.329 176.109 174.900 -0.201 0.000 1.162 68 G CA 0.209 45.121 45.100 -0.313 0.000 0.777 68 G HN 0.150 nan 8.290 nan 0.000 0.539 69 F N 0.889 120.618 119.950 -0.367 0.000 2.102 69 F HA 0.081 4.608 4.527 0.000 0.000 0.298 69 F C 2.620 178.425 175.800 0.008 0.000 1.105 69 F CA 0.853 58.619 58.000 -0.391 0.000 1.239 69 F CB -0.954 37.835 39.000 -0.352 0.000 0.991 69 F HN 0.069 nan 8.300 nan 0.000 0.474 70 R N 0.171 120.743 120.500 0.119 0.000 2.096 70 R HA -0.178 4.162 4.340 0.000 0.000 0.240 70 R C 2.048 178.400 176.300 0.086 0.000 1.139 70 R CA 2.224 58.365 56.100 0.068 0.000 0.952 70 R CB -0.604 29.644 30.300 -0.087 0.000 0.854 70 R HN 0.240 nan 8.270 nan 0.000 0.436 71 T N 0.611 115.192 114.554 0.045 0.000 2.652 71 T HA -0.144 4.206 4.350 0.000 0.000 0.267 71 T C 1.834 176.600 174.700 0.110 0.000 1.039 71 T CA 1.570 63.699 62.100 0.048 0.000 1.153 71 T CB -0.358 68.517 68.868 0.012 0.000 0.863 71 T HN 0.491 nan 8.240 nan 0.000 0.428 72 A N 1.036 123.987 122.820 0.218 0.000 1.902 72 A HA -0.003 4.317 4.320 0.000 0.000 0.217 72 A C 2.225 180.008 177.584 0.332 0.000 1.181 72 A CA 1.103 53.308 52.037 0.281 0.000 0.623 72 A CB -0.831 18.528 19.000 0.598 0.000 0.818 72 A HN 0.332 nan 8.150 nan 0.000 0.443 73 L N 0.036 121.510 121.223 0.419 0.000 1.990 73 L HA -0.181 4.159 4.340 0.000 0.000 0.213 73 L C 2.385 179.438 176.870 0.305 0.000 1.072 73 L CA 1.846 56.941 54.840 0.426 0.000 0.755 73 L CB -0.590 41.653 42.059 0.307 0.000 0.889 73 L HN 0.448 nan 8.230 nan 0.000 0.432 74 I N -0.910 119.763 120.570 0.172 0.000 2.493 74 I HA -0.250 3.920 4.170 0.000 0.000 0.254 74 I C 1.857 177.997 176.117 0.039 0.000 1.160 74 I CA 0.824 62.181 61.300 0.094 0.000 1.445 74 I CB -0.444 37.589 38.000 0.055 0.000 1.086 74 I HN 0.297 nan 8.210 nan 0.000 0.433 75 D N -0.024 120.376 120.400 0.001 0.000 2.123 75 D HA -0.157 4.484 4.640 0.000 0.000 0.200 75 D C 2.122 178.344 176.300 -0.130 0.000 0.976 75 D CA 1.257 55.200 54.000 -0.094 0.000 0.831 75 D CB -0.325 40.372 40.800 -0.171 0.000 0.974 75 D HN 0.388 nan 8.370 nan 0.000 0.469 76 H N 0.798 119.863 119.070 -0.010 0.000 2.326 76 H HA -0.029 4.527 4.556 0.000 0.000 0.301 76 H C 2.396 177.581 175.328 -0.238 0.000 1.081 76 H CA 0.423 56.400 56.048 -0.120 0.000 1.334 76 H CB -0.512 29.184 29.762 -0.109 0.000 1.385 76 H HN 0.139 nan 8.280 nan 0.000 0.504 77 L N 0.682 121.860 121.223 -0.075 0.000 1.990 77 L HA -0.214 4.126 4.340 0.000 0.000 0.213 77 L C 2.353 179.169 176.870 -0.091 0.000 1.072 77 L CA 2.004 56.764 54.840 -0.134 0.000 0.755 77 L CB -0.319 41.752 42.059 0.020 0.000 0.889 77 L HN 0.229 nan 8.230 nan 0.000 0.432 78 D N -1.248 119.123 120.400 -0.049 0.000 2.144 78 D HA -0.187 4.453 4.640 0.000 0.000 0.199 78 D C 1.806 178.074 176.300 -0.054 0.000 0.984 78 D CA 1.854 55.828 54.000 -0.042 0.000 0.834 78 D CB 0.249 41.031 40.800 -0.030 0.000 0.955 78 D HN 0.425 nan 8.370 nan 0.000 0.465 79 T N 0.503 115.019 114.554 -0.062 0.000 2.821 79 T HA -0.102 4.249 4.350 0.000 0.000 0.267 79 T C 2.123 176.782 174.700 -0.069 0.000 1.046 79 T CA 0.995 63.061 62.100 -0.057 0.000 1.139 79 T CB -0.033 68.810 68.868 -0.043 0.000 0.871 79 T HN 0.214 nan 8.240 nan 0.000 0.454 80 M N 0.805 120.342 119.600 -0.105 0.000 2.123 80 M HA 0.059 4.539 4.480 0.000 0.000 0.263 80 M C 2.916 179.164 176.300 -0.087 0.000 1.069 80 M CA 1.352 56.580 55.300 -0.120 0.000 1.133 80 M CB -0.489 31.987 32.600 -0.207 0.000 1.356 80 M HN 0.285 nan 8.290 nan 0.000 0.415 81 A N 0.703 123.475 122.820 -0.080 0.000 1.892 81 A HA -0.211 4.109 4.320 0.000 0.000 0.218 81 A C 1.906 179.465 177.584 -0.042 0.000 1.188 81 A CA 1.990 53.996 52.037 -0.052 0.000 0.631 81 A CB -0.829 18.147 19.000 -0.040 0.000 0.822 81 A HN 0.560 nan 8.150 nan 0.000 0.447 82 E N -1.303 118.872 120.200 -0.042 0.000 2.268 82 E HA -0.164 4.186 4.350 0.000 0.000 0.195 82 E C 2.174 178.752 176.600 -0.037 0.000 0.995 82 E CA 0.821 57.200 56.400 -0.035 0.000 0.836 82 E CB -0.054 29.627 29.700 -0.032 0.000 0.763 82 E HN 0.445 nan 8.360 nan 0.000 0.491 83 R N 1.338 121.812 120.500 -0.044 0.000 2.090 83 R HA -0.022 4.319 4.340 0.000 0.000 0.228 83 R C 1.894 178.170 176.300 -0.040 0.000 1.110 83 R CA 1.527 57.601 56.100 -0.043 0.000 0.973 83 R CB -0.644 29.627 30.300 -0.049 0.000 0.869 83 R HN 0.124 nan 8.270 nan 0.000 0.440 84 A N -0.100 122.696 122.820 -0.040 0.000 1.858 84 A HA -0.089 4.231 4.320 0.000 0.000 0.216 84 A C 2.296 179.862 177.584 -0.030 0.000 1.190 84 A CA 1.810 53.827 52.037 -0.033 0.000 0.617 84 A CB -0.903 18.078 19.000 -0.031 0.000 0.827 84 A HN 0.150 nan 8.150 nan 0.000 0.443 85 V N 0.067 119.964 119.914 -0.028 0.000 2.453 85 V HA -0.361 3.759 4.120 0.000 0.000 0.252 85 V C 2.620 178.695 176.094 -0.032 0.000 1.068 85 V CA 2.358 64.642 62.300 -0.025 0.000 1.070 85 V CB -1.033 30.777 31.823 -0.022 0.000 0.664 85 V HN 0.641 nan 8.190 nan 0.000 0.461 86 Q N -0.535 119.244 119.800 -0.036 0.000 2.124 86 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 86 Q C 1.912 177.881 176.000 -0.052 0.000 0.977 86 Q CA 1.288 57.065 55.803 -0.044 0.000 0.850 86 Q CB -0.133 28.580 28.738 -0.041 0.000 0.901 86 Q HN 0.554 nan 8.270 nan 0.000 0.429 87 L N -0.940 120.256 121.223 -0.045 0.000 2.627 87 L HA 0.168 4.508 4.340 0.000 0.000 0.232 87 L C 1.011 177.856 176.870 -0.042 0.000 1.150 87 L CA 0.394 55.207 54.840 -0.045 0.000 0.917 87 L CB 0.008 42.045 42.059 -0.036 0.000 1.104 87 L HN 0.454 nan 8.230 nan 0.000 0.445 88 G N -0.582 108.194 108.800 -0.040 0.000 2.194 88 G HA2 -0.229 3.731 3.960 0.000 0.000 0.236 88 G HA3 -0.229 3.731 3.960 0.000 0.000 0.236 88 G C 0.631 175.523 174.900 -0.014 0.000 0.987 88 G CA -0.171 44.912 45.100 -0.028 0.000 0.635 88 G HN 0.503 nan 8.290 nan 0.000 0.520 89 G N -1.072 107.718 108.800 -0.016 0.000 2.516 89 G HA2 0.576 4.536 3.960 0.000 0.000 0.276 89 G HA3 0.576 4.536 3.960 0.000 0.000 0.276 89 G C -0.387 174.508 174.900 -0.009 0.000 1.390 89 G CA 0.278 45.371 45.100 -0.011 0.000 1.050 89 G HN 1.063 nan 8.290 nan 0.000 0.519 90 V N 0.359 120.269 119.914 -0.006 0.000 2.482 90 V HA 0.567 4.687 4.120 0.000 0.000 0.295 90 V C 0.473 176.563 176.094 -0.006 0.000 1.026 90 V CA -0.777 61.520 62.300 -0.004 0.000 0.856 90 V CB 1.054 32.877 31.823 0.000 0.000 1.001 90 V HN 1.074 nan 8.190 nan 0.000 0.424 91 A N 6.587 129.402 122.820 -0.008 0.000 2.492 91 A HA 0.602 4.922 4.320 0.000 0.000 0.254 91 A C -0.348 177.235 177.584 -0.003 0.000 1.091 91 A CA 0.195 52.226 52.037 -0.009 0.000 0.768 91 A CB -0.079 18.913 19.000 -0.013 0.000 1.028 91 A HN 0.809 nan 8.150 nan 0.000 0.498 92 L N 3.176 124.399 121.223 -0.000 0.000 2.294 92 L HA 0.597 4.937 4.340 0.000 0.000 0.283 92 L C 0.962 177.839 176.870 0.010 0.000 1.015 92 L CA -0.080 54.764 54.840 0.006 0.000 0.831 92 L CB 1.792 43.855 42.059 0.007 0.000 1.217 92 L HN 0.870 nan 8.230 nan 0.000 0.420 93 G N 0.606 109.414 108.800 0.013 0.000 4.530 93 G HA2 0.078 4.038 3.960 0.000 0.000 0.284 93 G HA3 0.078 4.038 3.960 0.000 0.000 0.284 93 G C 0.308 175.221 174.900 0.022 0.000 1.008 93 G CA -0.017 45.094 45.100 0.019 0.000 0.770 93 G HN 0.509 nan 8.290 nan 0.000 0.424 94 T N -2.864 111.703 114.554 0.020 0.000 2.860 94 T HA 0.283 4.633 4.350 0.000 0.000 0.299 94 T C 1.528 176.243 174.700 0.026 0.000 1.045 94 T CA 0.678 62.791 62.100 0.022 0.000 1.071 94 T CB 1.773 70.652 68.868 0.019 0.000 0.985 94 T HN -0.059 nan 8.240 nan 0.000 0.537 95 T N 0.830 115.401 114.554 0.028 0.000 2.849 95 T HA -0.168 4.182 4.350 0.000 0.000 0.270 95 T C 1.897 176.615 174.700 0.029 0.000 1.066 95 T CA 1.679 63.798 62.100 0.032 0.000 1.130 95 T CB -0.451 68.438 68.868 0.035 0.000 0.864 95 T HN 0.659 nan 8.240 nan 0.000 0.481 96 Q N 0.679 120.494 119.800 0.025 0.000 1.967 96 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 96 Q C 2.552 178.565 176.000 0.022 0.000 0.985 96 Q CA 1.303 57.120 55.803 0.023 0.000 0.839 96 Q CB -1.346 27.403 28.738 0.019 0.000 0.906 96 Q HN 0.486 nan 8.270 nan 0.000 0.423 97 V N 1.930 121.857 119.914 0.020 0.000 2.380 97 V HA -0.242 3.878 4.120 0.000 0.000 0.251 97 V C 2.449 178.556 176.094 0.022 0.000 1.063 97 V CA 1.356 63.667 62.300 0.019 0.000 1.055 97 V CB -0.612 31.221 31.823 0.018 0.000 0.657 97 V HN 0.245 nan 8.190 nan 0.000 0.455 98 I N 0.329 120.915 120.570 0.026 0.000 2.163 98 I HA -0.216 3.954 4.170 0.000 0.000 0.240 98 I C 2.269 178.403 176.117 0.028 0.000 1.081 98 I CA 1.733 63.051 61.300 0.029 0.000 1.353 98 I CB -1.610 36.410 38.000 0.033 0.000 1.054 98 I HN 0.435 nan 8.210 nan 0.000 0.407 99 N N 0.568 119.285 118.700 0.030 0.000 2.519 99 N HA -0.133 4.607 4.740 0.000 0.000 0.186 99 N C 1.370 176.896 175.510 0.025 0.000 1.062 99 N CA 0.969 54.037 53.050 0.030 0.000 0.910 99 N CB 0.224 38.730 38.487 0.032 0.000 0.958 99 N HN 0.365 nan 8.380 nan 0.000 0.445 100 S N -1.482 114.232 115.700 0.023 0.000 2.554 100 S HA 0.266 4.736 4.470 0.000 0.000 0.226 100 S C 0.763 175.373 174.600 0.018 0.000 0.980 100 S CA -0.359 57.852 58.200 0.019 0.000 0.939 100 S CB 0.603 63.813 63.200 0.017 0.000 0.832 100 S HN 0.142 nan 8.310 nan 0.000 0.486 101 K N 0.704 121.115 120.400 0.019 0.000 2.612 101 K HA 0.089 4.409 4.320 0.000 0.000 0.199 101 K C -0.136 176.475 176.600 0.018 0.000 1.520 101 K CA 0.120 56.417 56.287 0.017 0.000 1.039 101 K CB 0.938 33.448 32.500 0.017 0.000 1.286 101 K HN 0.307 nan 8.250 nan 0.000 0.622 102 T N 4.402 118.968 114.554 0.020 0.000 2.771 102 T HA 0.098 4.448 4.350 0.000 0.000 0.277 102 T C -1.415 173.294 174.700 0.014 0.000 0.919 102 T CA -1.053 61.059 62.100 0.019 0.000 1.163 102 T CB 0.517 69.399 68.868 0.024 0.000 0.876 102 T HN -0.002 nan 8.240 nan 0.000 0.545 103 P HA 0.104 nan 4.420 nan 0.000 0.252 103 P C -0.195 177.107 177.300 0.004 0.000 1.265 103 P CA 0.169 63.272 63.100 0.005 0.000 0.775 103 P CB 0.041 31.741 31.700 -0.001 0.000 1.128 104 L N 0.376 121.604 121.223 0.009 0.000 2.282 104 L HA 0.326 4.666 4.340 0.000 0.000 0.288 104 L C 0.710 177.602 176.870 0.036 0.000 1.033 104 L CA -0.982 53.869 54.840 0.018 0.000 0.807 104 L CB 1.477 43.545 42.059 0.014 0.000 1.209 104 L HN -0.242 nan 8.230 nan 0.000 0.423 105 K N 2.189 122.611 120.400 0.036 0.000 2.436 105 K HA 0.045 4.365 4.320 0.000 0.000 0.282 105 K C 0.467 177.103 176.600 0.060 0.000 1.044 105 K CA -0.043 56.265 56.287 0.035 0.000 1.028 105 K CB 0.703 33.214 32.500 0.018 0.000 0.919 105 K HN 0.556 nan 8.250 nan 0.000 0.474 106 S N 3.179 118.916 115.700 0.061 0.000 2.711 106 S HA -0.205 4.265 4.470 0.000 0.000 0.320 106 S C -0.470 174.200 174.600 0.117 0.000 1.240 106 S CA -0.042 58.213 58.200 0.092 0.000 1.034 106 S CB 0.046 63.286 63.200 0.068 0.000 0.741 106 S HN 0.381 nan 8.310 nan 0.000 0.496 107 Y N 6.905 127.230 120.300 0.042 0.000 2.335 107 Y HA 0.359 4.910 4.550 0.000 0.000 0.331 107 Y C -1.647 174.281 175.900 0.046 0.000 1.094 107 Y CA -2.022 56.109 58.100 0.052 0.000 1.253 107 Y CB 0.677 39.182 38.460 0.076 0.000 1.203 107 Y HN 0.536 nan 8.280 nan 0.000 0.508 108 P HA -0.046 nan 4.420 nan 0.000 0.262 108 P C -0.203 177.121 177.300 0.039 0.000 1.199 108 P CA 0.562 63.582 63.100 -0.133 0.000 0.763 108 P CB 0.632 32.162 31.700 -0.283 0.000 0.790 109 L N 2.450 123.720 121.223 0.079 0.000 2.688 109 L HA 0.092 4.432 4.340 0.000 0.000 0.234 109 L C 1.173 178.067 176.870 0.040 0.000 1.192 109 L CA 0.305 55.219 54.840 0.123 0.000 0.984 109 L CB -0.593 41.538 42.059 0.120 0.000 1.232 109 L HN 0.411 nan 8.230 nan 0.000 0.465 110 D N 0.149 120.520 120.400 -0.048 0.000 2.486 110 D HA 0.053 4.693 4.640 0.000 0.000 0.243 110 D C 0.762 176.883 176.300 -0.299 0.000 1.146 110 D CA -0.209 53.723 54.000 -0.113 0.000 0.821 110 D CB 0.185 40.966 40.800 -0.031 0.000 1.201 110 D HN 0.354 nan 8.370 nan 0.000 0.525 111 I N -1.129 119.246 120.570 -0.325 0.000 2.779 111 I HA 0.233 4.403 4.170 0.000 0.000 0.285 111 I C 0.583 176.374 176.117 -0.543 0.000 1.134 111 I CA -0.117 60.944 61.300 -0.399 0.000 1.398 111 I CB 0.779 38.481 38.000 -0.497 0.000 1.404 111 I HN -0.181 nan 8.210 nan 0.000 0.587 112 H N 2.115 121.169 119.070 -0.027 0.000 2.916 112 H HA 0.153 4.709 4.556 0.000 0.000 0.229 112 H C 0.185 175.626 175.328 0.188 0.000 0.917 112 H CA -0.180 55.961 56.048 0.156 0.000 1.048 112 H CB 0.001 29.823 29.762 0.099 0.000 1.417 112 H HN 0.711 nan 8.280 nan 0.000 0.445 113 N N 1.442 120.256 118.700 0.190 0.000 2.395 113 N HA -0.063 4.677 4.740 0.000 0.000 0.246 113 N C 1.434 177.076 175.510 0.219 0.000 1.246 113 N CA 0.251 53.398 53.050 0.160 0.000 0.879 113 N CB 1.135 39.671 38.487 0.082 0.000 1.098 113 N HN -0.176 nan 8.380 nan 0.000 0.444 114 V N 2.114 122.157 119.914 0.214 0.000 2.255 114 V HA -0.269 3.851 4.120 0.000 0.000 0.247 114 V C 2.207 178.403 176.094 0.171 0.000 1.051 114 V CA 1.643 64.078 62.300 0.225 0.000 1.018 114 V CB -0.699 31.225 31.823 0.168 0.000 0.641 114 V HN 0.722 nan 8.190 nan 0.000 0.445 115 Q N -0.349 119.515 119.800 0.107 0.000 2.181 115 Q HA -0.230 4.111 4.340 0.000 0.000 0.205 115 Q C 2.006 178.041 176.000 0.058 0.000 0.980 115 Q CA 1.711 57.557 55.803 0.072 0.000 0.862 115 Q CB -0.607 28.159 28.738 0.047 0.000 0.905 115 Q HN 0.657 nan 8.270 nan 0.000 0.429 116 D N -0.243 120.179 120.400 0.035 0.000 2.078 116 D HA -0.138 4.502 4.640 0.000 0.000 0.193 116 D C 1.915 178.193 176.300 -0.036 0.000 0.990 116 D CA 1.021 54.993 54.000 -0.048 0.000 0.827 116 D CB -0.338 40.380 40.800 -0.136 0.000 0.975 116 D HN 0.357 nan 8.370 nan 0.000 0.451 117 H N -0.040 119.086 119.070 0.093 0.000 2.352 117 H HA -0.096 4.460 4.556 0.000 0.000 0.299 117 H C 2.244 177.665 175.328 0.156 0.000 1.097 117 H CA 0.623 56.780 56.048 0.182 0.000 1.311 117 H CB -0.358 29.535 29.762 0.218 0.000 1.377 117 H HN 0.075 nan 8.280 nan 0.000 0.504 118 L N 1.389 122.745 121.223 0.222 0.000 1.990 118 L HA -0.214 4.126 4.340 0.000 0.000 0.213 118 L C 2.375 179.306 176.870 0.101 0.000 1.072 118 L CA 1.761 56.679 54.840 0.131 0.000 0.755 118 L CB -0.519 41.592 42.059 0.087 0.000 0.889 118 L HN 0.151 nan 8.230 nan 0.000 0.432 119 K N -1.142 119.303 120.400 0.076 0.000 2.057 119 K HA -0.149 4.171 4.320 0.000 0.000 0.207 119 K C 1.965 178.600 176.600 0.058 0.000 1.049 119 K CA 1.136 57.453 56.287 0.050 0.000 0.931 119 K CB -0.159 32.352 32.500 0.019 0.000 0.714 119 K HN 0.240 nan 8.250 nan 0.000 0.440 120 E N 1.114 121.344 120.200 0.049 0.000 2.077 120 E HA -0.167 4.183 4.350 0.000 0.000 0.193 120 E C 2.149 178.874 176.600 0.209 0.000 0.989 120 E CA 1.068 57.487 56.400 0.031 0.000 0.800 120 E CB -0.240 29.345 29.700 -0.191 0.000 0.746 120 E HN 0.292 nan 8.360 nan 0.000 0.452 121 L N 0.491 121.895 121.223 0.301 0.000 2.017 121 L HA -0.164 4.176 4.340 0.000 0.000 0.208 121 L C 2.593 179.604 176.870 0.236 0.000 1.073 121 L CA 1.180 56.213 54.840 0.321 0.000 0.745 121 L CB -0.601 41.573 42.059 0.192 0.000 0.894 121 L HN 0.066 nan 8.230 nan 0.000 0.432 122 A N -0.018 122.874 122.820 0.119 0.000 1.958 122 A HA -0.290 4.030 4.320 0.000 0.000 0.221 122 A C 1.895 179.552 177.584 0.123 0.000 1.178 122 A CA 2.342 54.432 52.037 0.090 0.000 0.642 122 A CB -0.620 18.417 19.000 0.061 0.000 0.816 122 A HN 0.410 nan 8.150 nan 0.000 0.453 123 D N -0.665 119.802 120.400 0.112 0.000 2.084 123 D HA -0.110 4.530 4.640 0.000 0.000 0.196 123 D C 2.246 178.603 176.300 0.096 0.000 0.985 123 D CA 1.098 55.149 54.000 0.084 0.000 0.826 123 D CB -0.349 40.485 40.800 0.056 0.000 0.978 123 D HN 0.264 nan 8.370 nan 0.000 0.456 124 R N 0.109 120.692 120.500 0.137 0.000 2.091 124 R HA -0.140 4.200 4.340 0.000 0.000 0.238 124 R C 2.395 178.718 176.300 0.038 0.000 1.136 124 R CA 0.834 56.993 56.100 0.097 0.000 0.959 124 R CB -1.232 29.159 30.300 0.152 0.000 0.856 124 R HN 0.376 nan 8.270 nan 0.000 0.437 125 Y N 1.138 121.422 120.300 -0.026 0.000 2.181 125 Y HA -0.135 4.415 4.550 0.000 0.000 0.288 125 Y C 2.613 178.462 175.900 -0.085 0.000 1.146 125 Y CA 1.345 59.397 58.100 -0.080 0.000 1.164 125 Y CB -0.660 37.757 38.460 -0.071 0.000 0.982 125 Y HN 0.127 nan 8.280 nan 0.000 0.515 126 A N 0.246 123.132 122.820 0.111 0.000 1.908 126 A HA -0.213 4.107 4.320 0.000 0.000 0.218 126 A C 2.276 179.856 177.584 -0.007 0.000 1.181 126 A CA 1.994 54.058 52.037 0.044 0.000 0.627 126 A CB -1.129 17.900 19.000 0.048 0.000 0.818 126 A HN 0.482 nan 8.150 nan 0.000 0.445 127 I N -0.430 120.131 120.570 -0.014 0.000 2.099 127 I HA -0.260 3.911 4.170 0.000 0.000 0.239 127 I C 2.394 178.466 176.117 -0.076 0.000 1.066 127 I CA 1.636 62.914 61.300 -0.036 0.000 1.324 127 I CB -0.532 37.450 38.000 -0.031 0.000 1.037 127 I HN 0.183 nan 8.210 nan 0.000 0.401 128 V N 1.079 120.907 119.914 -0.143 0.000 2.343 128 V HA -0.305 3.815 4.120 0.000 0.000 0.247 128 V C 2.704 178.680 176.094 -0.197 0.000 1.051 128 V CA 1.979 64.142 62.300 -0.228 0.000 1.036 128 V CB -1.212 30.335 31.823 -0.461 0.000 0.654 128 V HN 0.510 nan 8.190 nan 0.000 0.451 129 A N 0.653 123.371 122.820 -0.171 0.000 1.851 129 A HA -0.300 4.020 4.320 0.000 0.000 0.216 129 A C 2.078 179.617 177.584 -0.076 0.000 1.195 129 A CA 2.448 54.410 52.037 -0.124 0.000 0.622 129 A CB -0.998 17.957 19.000 -0.075 0.000 0.831 129 A HN 0.686 nan 8.150 nan 0.000 0.444 130 N N -0.512 118.156 118.700 -0.054 0.000 2.104 130 N HA -0.201 4.540 4.740 0.000 0.000 0.190 130 N C 1.599 177.090 175.510 -0.033 0.000 1.024 130 N CA 1.217 54.245 53.050 -0.037 0.000 0.853 130 N CB -0.199 38.273 38.487 -0.024 0.000 1.008 130 N HN 0.600 nan 8.380 nan 0.000 0.424 131 D N 1.031 121.410 120.400 -0.035 0.000 2.077 131 D HA -0.109 4.531 4.640 0.000 0.000 0.196 131 D C 1.942 178.236 176.300 -0.009 0.000 0.986 131 D CA 0.625 54.613 54.000 -0.020 0.000 0.829 131 D CB -0.450 40.338 40.800 -0.019 0.000 0.983 131 D HN -0.029 nan 8.370 nan 0.000 0.453 132 V N 0.632 120.545 119.914 -0.001 0.000 2.469 132 V HA -0.200 3.920 4.120 0.000 0.000 0.251 132 V C 2.642 178.732 176.094 -0.007 0.000 1.064 132 V CA 2.297 64.615 62.300 0.030 0.000 1.066 132 V CB -0.480 31.405 31.823 0.103 0.000 0.667 132 V HN 0.190 nan 8.190 nan 0.000 0.461 133 R N -0.255 120.228 120.500 -0.027 0.000 2.092 133 R HA -0.132 4.208 4.340 0.000 0.000 0.231 133 R C 2.328 178.611 176.300 -0.029 0.000 1.119 133 R CA 1.717 57.795 56.100 -0.037 0.000 0.970 133 R CB -0.170 30.103 30.300 -0.044 0.000 0.864 133 R HN 0.485 nan 8.270 nan 0.000 0.440 134 K N -0.451 119.936 120.400 -0.022 0.000 2.228 134 K HA 0.043 4.363 4.320 0.000 0.000 0.202 134 K C 1.900 178.490 176.600 -0.016 0.000 1.051 134 K CA 0.849 57.125 56.287 -0.019 0.000 0.960 134 K CB 0.119 32.610 32.500 -0.016 0.000 0.743 134 K HN 0.181 nan 8.250 nan 0.000 0.458 135 A N 1.568 124.381 122.820 -0.013 0.000 2.070 135 A HA -0.110 4.211 4.320 0.000 0.000 0.220 135 A C 1.974 179.547 177.584 -0.019 0.000 1.159 135 A CA 0.975 53.005 52.037 -0.012 0.000 0.656 135 A CB -0.592 18.406 19.000 -0.003 0.000 0.800 135 A HN 0.155 nan 8.150 nan 0.000 0.453 136 I N -0.387 120.169 120.570 -0.023 0.000 2.113 136 I HA -0.221 3.949 4.170 0.000 0.000 0.238 136 I C 2.635 178.738 176.117 -0.024 0.000 1.070 136 I CA 1.464 62.748 61.300 -0.027 0.000 1.332 136 I CB -0.725 37.256 38.000 -0.032 0.000 1.044 136 I HN 0.388 nan 8.210 nan 0.000 0.402 137 G N -0.332 108.455 108.800 -0.022 0.000 2.598 137 G HA2 -0.199 3.761 3.960 0.000 0.000 0.215 137 G HA3 -0.199 3.761 3.960 0.000 0.000 0.215 137 G C 1.463 176.353 174.900 -0.017 0.000 1.131 137 G CA 0.229 45.317 45.100 -0.019 0.000 0.785 137 G HN 0.467 nan 8.290 nan 0.000 0.539 138 E N 0.122 120.312 120.200 -0.016 0.000 2.478 138 E HA 0.334 4.684 4.350 0.000 0.000 0.194 138 E C 1.073 177.664 176.600 -0.015 0.000 1.045 138 E CA -0.172 56.220 56.400 -0.014 0.000 0.868 138 E CB 0.084 29.776 29.700 -0.012 0.000 0.885 138 E HN 0.289 nan 8.360 nan 0.000 0.505 139 A N 1.143 123.952 122.820 -0.018 0.000 2.276 139 A HA 0.226 4.546 4.320 0.000 0.000 0.300 139 A C 0.515 178.087 177.584 -0.018 0.000 1.235 139 A CA -0.533 51.492 52.037 -0.020 0.000 0.867 139 A CB 0.730 19.716 19.000 -0.024 0.000 1.137 139 A HN 0.131 nan 8.150 nan 0.000 0.527 140 K N 1.413 121.803 120.400 -0.017 0.000 2.031 140 K HA -0.073 4.248 4.320 0.000 0.000 0.205 140 K C 0.188 176.778 176.600 -0.017 0.000 1.049 140 K CA 0.944 57.222 56.287 -0.016 0.000 0.939 140 K CB -0.102 32.389 32.500 -0.014 0.000 0.717 140 K HN 0.760 nan 8.250 nan 0.000 0.438 141 D N 1.824 122.212 120.400 -0.019 0.000 2.412 141 D HA -0.063 4.577 4.640 0.000 0.000 0.257 141 D C 0.448 176.735 176.300 -0.022 0.000 1.217 141 D CA 0.232 54.219 54.000 -0.021 0.000 0.897 141 D CB 0.515 41.301 40.800 -0.024 0.000 1.132 141 D HN 0.050 nan 8.370 nan 0.000 0.493 142 D N 3.379 123.767 120.400 -0.020 0.000 2.106 142 D HA -0.193 4.447 4.640 0.000 0.000 0.191 142 D C 1.069 177.357 176.300 -0.021 0.000 0.997 142 D CA 1.157 55.145 54.000 -0.019 0.000 0.834 142 D CB 0.123 40.913 40.800 -0.017 0.000 0.956 142 D HN 0.551 nan 8.370 nan 0.000 0.448 143 D N 0.204 120.591 120.400 -0.022 0.000 2.106 143 D HA -0.116 4.524 4.640 0.000 0.000 0.191 143 D C 2.095 178.378 176.300 -0.027 0.000 0.997 143 D CA 1.353 55.339 54.000 -0.023 0.000 0.834 143 D CB -0.710 40.076 40.800 -0.025 0.000 0.956 143 D HN 0.155 nan 8.370 nan 0.000 0.448 144 T N 0.515 115.051 114.554 -0.030 0.000 2.803 144 T HA -0.115 4.235 4.350 0.000 0.000 0.269 144 T C 1.926 176.603 174.700 -0.038 0.000 1.052 144 T CA 1.393 63.471 62.100 -0.036 0.000 1.136 144 T CB -0.240 68.606 68.868 -0.036 0.000 0.864 144 T HN 0.218 nan 8.240 nan 0.000 0.467 145 A N 1.460 124.261 122.820 -0.032 0.000 1.897 145 A HA -0.091 4.229 4.320 0.000 0.000 0.215 145 A C 2.083 179.647 177.584 -0.033 0.000 1.181 145 A CA 1.861 53.879 52.037 -0.032 0.000 0.620 145 A CB -0.782 18.202 19.000 -0.026 0.000 0.821 145 A HN 0.490 nan 8.150 nan 0.000 0.443 146 D N 0.045 120.428 120.400 -0.028 0.000 2.092 146 D HA -0.164 4.476 4.640 0.000 0.000 0.193 146 D C 1.751 178.035 176.300 -0.025 0.000 0.994 146 D CA 1.710 55.696 54.000 -0.024 0.000 0.828 146 D CB -0.235 40.555 40.800 -0.018 0.000 0.963 146 D HN 0.458 nan 8.370 nan 0.000 0.450 147 I N 0.083 120.637 120.570 -0.027 0.000 2.151 147 I HA -0.296 3.874 4.170 0.000 0.000 0.243 147 I C 2.411 178.495 176.117 -0.056 0.000 1.080 147 I CA 0.898 62.182 61.300 -0.026 0.000 1.339 147 I CB -0.338 37.638 38.000 -0.039 0.000 1.039 147 I HN 0.171 nan 8.210 nan 0.000 0.409 148 L N -0.086 121.095 121.223 -0.070 0.000 2.131 148 L HA -0.196 4.144 4.340 0.000 0.000 0.210 148 L C 2.601 179.419 176.870 -0.086 0.000 1.092 148 L CA 1.453 56.241 54.840 -0.086 0.000 0.759 148 L CB -0.963 41.059 42.059 -0.061 0.000 0.903 148 L HN 0.296 nan 8.230 nan 0.000 0.435 149 T N -0.080 114.434 114.554 -0.066 0.000 2.737 149 T HA -0.147 4.203 4.350 0.000 0.000 0.265 149 T C 2.089 176.739 174.700 -0.083 0.000 1.038 149 T CA 1.261 63.322 62.100 -0.065 0.000 1.144 149 T CB -0.273 68.569 68.868 -0.044 0.000 0.866 149 T HN 0.438 nan 8.240 nan 0.000 0.434 150 A N 1.661 124.445 122.820 -0.060 0.000 1.883 150 A HA 0.064 4.384 4.320 0.000 0.000 0.217 150 A C 2.659 180.123 177.584 -0.199 0.000 1.186 150 A CA 2.033 54.054 52.037 -0.026 0.000 0.624 150 A CB -1.201 17.851 19.000 0.086 0.000 0.822 150 A HN 0.522 nan 8.150 nan 0.000 0.444 151 A N -0.932 121.644 122.820 -0.408 0.000 1.898 151 A HA -0.076 4.244 4.320 0.000 0.000 0.216 151 A C 2.492 179.844 177.584 -0.387 0.000 1.181 151 A CA 2.179 53.723 52.037 -0.822 0.000 0.620 151 A CB -0.987 17.705 19.000 -0.515 0.000 0.819 151 A HN 0.629 nan 8.150 nan 0.000 0.442 152 S N -0.540 115.036 115.700 -0.206 0.000 2.348 152 S HA -0.250 4.220 4.470 0.000 0.000 0.221 152 S C 2.198 176.683 174.600 -0.192 0.000 1.033 152 S CA 1.810 59.919 58.200 -0.150 0.000 1.010 152 S CB -0.383 62.758 63.200 -0.098 0.000 0.891 152 S HN 0.563 nan 8.310 nan 0.000 0.442 153 R N 0.734 121.131 120.500 -0.172 0.000 2.119 153 R HA -0.134 4.206 4.340 0.000 0.000 0.246 153 R C 1.886 178.050 176.300 -0.226 0.000 1.146 153 R CA 2.220 58.228 56.100 -0.152 0.000 0.962 153 R CB -0.506 29.735 30.300 -0.097 0.000 0.863 153 R HN 0.413 nan 8.270 nan 0.000 0.442 154 D N -0.360 119.842 120.400 -0.330 0.000 2.123 154 D HA -0.092 4.549 4.640 0.000 0.000 0.200 154 D C 1.874 177.572 176.300 -1.004 0.000 0.976 154 D CA 0.930 54.561 54.000 -0.614 0.000 0.831 154 D CB -0.028 40.468 40.800 -0.506 0.000 0.974 154 D HN 0.229 nan 8.370 nan 0.000 0.469 155 L N 0.653 121.491 121.223 -0.642 0.000 2.046 155 L HA -0.175 4.165 4.340 0.000 0.000 0.208 155 L C 1.882 178.606 176.870 -0.243 0.000 1.077 155 L CA 1.059 55.628 54.840 -0.452 0.000 0.747 155 L CB -0.155 41.721 42.059 -0.305 0.000 0.896 155 L HN -0.077 nan 8.230 nan 0.000 0.432 156 D N -0.280 120.003 120.400 -0.195 0.000 2.144 156 D HA -0.204 4.436 4.640 0.000 0.000 0.199 156 D C 2.075 178.354 176.300 -0.035 0.000 0.984 156 D CA 1.020 54.966 54.000 -0.090 0.000 0.834 156 D CB -0.016 40.729 40.800 -0.092 0.000 0.955 156 D HN 0.215 nan 8.370 nan 0.000 0.465 157 K N -0.099 120.236 120.400 -0.109 0.000 2.057 157 K HA -0.083 4.238 4.320 0.000 0.000 0.206 157 K C 2.148 178.702 176.600 -0.078 0.000 1.050 157 K CA 0.807 57.074 56.287 -0.033 0.000 0.935 157 K CB -0.189 32.252 32.500 -0.098 0.000 0.715 157 K HN 0.171 nan 8.250 nan 0.000 0.439 158 F N 0.636 120.378 119.950 -0.347 0.000 2.113 158 F HA -0.213 4.314 4.527 0.000 0.000 0.297 158 F C 2.343 177.878 175.800 -0.441 0.000 1.103 158 F CA -0.108 57.509 58.000 -0.638 0.000 1.248 158 F CB -0.227 38.217 39.000 -0.927 0.000 0.999 158 F HN 0.098 nan 8.300 nan 0.000 0.475 159 L N 0.575 121.793 121.223 -0.009 0.000 2.013 159 L HA -0.264 4.076 4.340 0.000 0.000 0.212 159 L C 2.191 179.124 176.870 0.105 0.000 1.073 159 L CA 1.939 56.794 54.840 0.026 0.000 0.753 159 L CB -1.215 40.890 42.059 0.076 0.000 0.890 159 L HN 0.364 nan 8.230 nan 0.000 0.432 160 W N -0.030 121.252 121.300 -0.029 0.000 2.338 160 W HA -0.257 4.403 4.660 0.000 0.000 0.304 160 W C 2.283 178.922 176.519 0.201 0.000 1.212 160 W CA 1.871 59.239 57.345 0.038 0.000 1.264 160 W CB -0.925 28.523 29.460 -0.020 0.000 1.142 160 W HN 0.225 nan 8.180 nan 0.000 0.512 161 F N 0.147 119.933 119.950 -0.274 0.000 2.134 161 F HA -0.237 4.290 4.527 0.000 0.000 0.299 161 F C 2.363 178.051 175.800 -0.186 0.000 1.097 161 F CA 1.272 59.039 58.000 -0.388 0.000 1.264 161 F CB -0.506 38.451 39.000 -0.072 0.000 1.001 161 F HN -0.182 nan 8.300 nan 0.000 0.479 162 I N 0.295 120.922 120.570 0.094 0.000 2.113 162 I HA -0.302 3.868 4.170 0.000 0.000 0.238 162 I C 2.209 178.338 176.117 0.019 0.000 1.070 162 I CA 1.549 62.859 61.300 0.018 0.000 1.332 162 I CB -0.662 37.273 38.000 -0.109 0.000 1.044 162 I HN 0.155 nan 8.210 nan 0.000 0.402 163 E N 0.708 120.934 120.200 0.043 0.000 2.085 163 E HA -0.194 4.157 4.350 0.000 0.000 0.194 163 E C 2.238 178.874 176.600 0.060 0.000 0.994 163 E CA 1.618 58.060 56.400 0.069 0.000 0.801 163 E CB -0.117 29.656 29.700 0.121 0.000 0.743 163 E HN 0.365 nan 8.360 nan 0.000 0.453 164 S N 0.769 116.489 115.700 0.032 0.000 2.500 164 S HA -0.080 4.390 4.470 0.000 0.000 0.239 164 S C 1.214 175.798 174.600 -0.028 0.000 0.989 164 S CA 0.784 58.987 58.200 0.005 0.000 0.951 164 S CB -0.152 62.979 63.200 -0.114 0.000 0.759 164 S HN 0.260 nan 8.310 nan 0.000 0.523 165 N N 0.204 118.884 118.700 -0.034 0.000 2.299 165 N HA 0.275 5.015 4.740 0.000 0.000 0.187 165 N C -0.240 175.269 175.510 -0.002 0.000 1.099 165 N CA 0.059 53.086 53.050 -0.037 0.000 0.867 165 N CB 0.294 38.747 38.487 -0.058 0.000 0.974 165 N HN 0.323 nan 8.380 nan 0.000 0.477 166 I N 1.918 122.498 120.570 0.016 0.000 2.436 166 I HA 0.009 4.179 4.170 0.000 0.000 0.289 166 I C 0.662 176.795 176.117 0.027 0.000 1.083 166 I CA -0.162 61.155 61.300 0.028 0.000 1.372 166 I CB 0.516 38.538 38.000 0.036 0.000 1.408 166 I HN 0.152 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.214 120.200 0.024 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.413 56.400 0.022 0.000 0.976 167 E CB 0.000 29.712 29.700 0.020 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440