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 1l8h_1_E DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALICHLATMA 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 0.000 174.703 174.700 0.006 0.000 1.109 12 T CA 0.000 62.103 62.100 0.005 0.000 1.349 12 T CB 0.000 68.871 68.868 0.006 0.000 0.612 13 N N 0.913 119.617 118.700 0.007 0.000 3.294 13 N HA 0.693 5.434 4.740 0.001 0.000 0.355 13 N C -1.001 174.515 175.510 0.011 0.000 1.497 13 N CA -1.100 51.955 53.050 0.009 0.000 0.707 13 N CB 1.437 39.931 38.487 0.011 0.000 1.732 13 N HN 0.589 nan 8.380 nan 0.000 0.640 14 L N -2.196 119.037 121.223 0.016 0.000 2.235 14 L HA 0.660 5.000 4.340 0.001 0.000 0.260 14 L C -0.769 176.121 176.870 0.033 0.000 1.025 14 L CA -1.093 53.758 54.840 0.019 0.000 0.836 14 L CB 0.316 42.384 42.059 0.014 0.000 1.395 14 L HN 0.418 nan 8.230 nan 0.000 0.443 15 L N 0.122 121.366 121.223 0.034 0.000 2.365 15 L HA 0.423 4.763 4.340 0.001 0.000 0.267 15 L C -0.502 176.423 176.870 0.092 0.000 1.033 15 L CA -0.367 54.508 54.840 0.057 0.000 0.802 15 L CB 1.247 43.325 42.059 0.032 0.000 1.267 15 L HN 0.771 nan 8.230 nan 0.000 0.457 16 Y N 0.357 120.654 120.300 -0.004 0.000 2.319 16 Y HA 0.346 4.897 4.550 0.000 0.000 0.328 16 Y C 0.067 175.964 175.900 -0.005 0.000 1.133 16 Y CA 0.339 58.436 58.100 -0.004 0.000 1.265 16 Y CB 1.118 39.576 38.460 -0.003 0.000 1.218 16 Y HN 0.608 nan 8.280 nan 0.000 0.508 17 T N 6.035 120.055 114.554 -0.890 0.000 3.097 17 T HA 0.270 4.621 4.350 0.001 0.000 0.332 17 T C 0.091 174.367 174.700 -0.708 0.000 1.269 17 T CA -0.821 60.841 62.100 -0.731 0.000 1.076 17 T CB 1.056 69.745 68.868 -0.298 0.000 1.209 17 T HN 0.860 nan 8.240 nan 0.000 0.474 18 R N 2.195 122.372 120.500 -0.538 0.000 2.357 18 R HA 0.051 4.391 4.340 0.001 0.000 0.202 18 R C 0.819 177.039 176.300 -0.133 0.000 1.047 18 R CA -0.035 55.918 56.100 -0.244 0.000 1.034 18 R CB -0.132 30.094 30.300 -0.124 0.000 0.875 18 R HN 0.391 nan 8.270 nan 0.000 0.473 19 N N 3.036 121.645 118.700 -0.152 0.000 2.423 19 N HA -0.097 4.644 4.740 0.001 0.000 0.275 19 N C -0.179 175.298 175.510 -0.055 0.000 1.283 19 N CA 0.352 53.349 53.050 -0.088 0.000 0.932 19 N CB 0.482 38.916 38.487 -0.089 0.000 1.185 19 N HN 0.207 nan 8.380 nan 0.000 0.483 20 D N 2.666 123.047 120.400 -0.031 0.000 2.826 20 D HA -0.043 4.598 4.640 0.001 0.000 0.247 20 D C 0.122 176.417 176.300 -0.009 0.000 1.238 20 D CA -0.282 53.711 54.000 -0.011 0.000 0.894 20 D CB -0.569 40.229 40.800 -0.003 0.000 1.100 20 D HN 0.124 nan 8.370 nan 0.000 0.453 21 V N -1.578 118.327 119.914 -0.014 0.000 2.472 21 V HA 0.451 4.572 4.120 0.001 0.000 0.290 21 V C 0.612 176.703 176.094 -0.004 0.000 1.037 21 V CA -1.198 61.096 62.300 -0.011 0.000 0.908 21 V CB 0.993 32.806 31.823 -0.017 0.000 0.985 21 V HN 0.262 nan 8.190 nan 0.000 0.454 22 S N 1.520 117.219 115.700 -0.002 0.000 2.642 22 S HA -0.072 4.398 4.470 0.001 0.000 0.308 22 S C 0.531 175.133 174.600 0.003 0.000 1.255 22 S CA 0.499 58.700 58.200 0.003 0.000 1.057 22 S CB -0.020 63.181 63.200 0.001 0.000 0.785 22 S HN 0.862 nan 8.310 nan 0.000 0.500 23 D N 2.269 122.675 120.400 0.009 0.000 2.265 23 D HA -0.074 4.567 4.640 0.001 0.000 0.208 23 D C 1.945 178.248 176.300 0.005 0.000 0.977 23 D CA 1.398 55.404 54.000 0.010 0.000 0.871 23 D CB -0.275 40.535 40.800 0.017 0.000 0.925 23 D HN 0.610 nan 8.370 nan 0.000 0.485 24 S N 0.249 115.951 115.700 0.003 0.000 2.349 24 S HA -0.210 4.261 4.470 0.001 0.000 0.216 24 S C 1.834 176.433 174.600 -0.002 0.000 1.033 24 S CA 1.244 59.444 58.200 0.001 0.000 1.021 24 S CB -0.151 63.049 63.200 0.000 0.000 0.968 24 S HN 0.204 nan 8.310 nan 0.000 0.426 25 E N 0.630 120.828 120.200 -0.004 0.000 2.077 25 E HA -0.118 4.232 4.350 0.001 0.000 0.193 25 E C 2.370 178.965 176.600 -0.009 0.000 0.989 25 E CA 1.002 57.397 56.400 -0.008 0.000 0.800 25 E CB -0.094 29.601 29.700 -0.009 0.000 0.746 25 E HN 0.481 nan 8.360 nan 0.000 0.452 26 K N 0.968 121.363 120.400 -0.009 0.000 2.000 26 K HA -0.242 4.078 4.320 0.001 0.000 0.218 26 K C 2.226 178.821 176.600 -0.009 0.000 1.053 26 K CA 1.491 57.771 56.287 -0.011 0.000 0.946 26 K CB -0.191 32.304 32.500 -0.008 0.000 0.723 26 K HN -0.052 nan 8.250 nan 0.000 0.446 27 K N 0.355 120.752 120.400 -0.005 0.000 2.044 27 K HA -0.199 4.122 4.320 0.001 0.000 0.210 27 K C 2.147 178.743 176.600 -0.005 0.000 1.049 27 K CA 1.460 57.745 56.287 -0.003 0.000 0.927 27 K CB -0.151 32.349 32.500 0.001 0.000 0.713 27 K HN 0.211 nan 8.250 nan 0.000 0.443 28 A N 0.356 123.172 122.820 -0.006 0.000 1.858 28 A HA -0.166 4.154 4.320 0.001 0.000 0.216 28 A C 2.229 179.807 177.584 -0.011 0.000 1.190 28 A CA 2.295 54.328 52.037 -0.007 0.000 0.617 28 A CB -1.108 17.887 19.000 -0.007 0.000 0.827 28 A HN 0.409 nan 8.150 nan 0.000 0.443 29 T N -0.067 114.479 114.554 -0.014 0.000 2.674 29 T HA -0.139 4.212 4.350 0.001 0.000 0.265 29 T C 1.866 176.554 174.700 -0.021 0.000 1.039 29 T CA 1.698 63.787 62.100 -0.019 0.000 1.150 29 T CB -0.620 68.235 68.868 -0.022 0.000 0.864 29 T HN 0.152 nan 8.240 nan 0.000 0.427 30 V N 2.057 121.960 119.914 -0.019 0.000 2.527 30 V HA -0.210 3.910 4.120 0.001 0.000 0.255 30 V C 2.590 178.674 176.094 -0.016 0.000 1.081 30 V CA 1.643 63.932 62.300 -0.019 0.000 1.092 30 V CB -0.643 31.171 31.823 -0.014 0.000 0.673 30 V HN 0.488 nan 8.190 nan 0.000 0.470 31 E N -0.295 119.898 120.200 -0.012 0.000 2.028 31 E HA -0.150 4.200 4.350 0.001 0.000 0.190 31 E C 2.161 178.755 176.600 -0.010 0.000 0.984 31 E CA 0.966 57.361 56.400 -0.008 0.000 0.800 31 E CB -0.554 29.143 29.700 -0.005 0.000 0.758 31 E HN 0.484 nan 8.360 nan 0.000 0.448 32 L N 1.145 122.360 121.223 -0.013 0.000 1.989 32 L HA -0.175 4.166 4.340 0.001 0.000 0.211 32 L C 2.219 179.075 176.870 -0.023 0.000 1.071 32 L CA 1.460 56.291 54.840 -0.015 0.000 0.749 32 L CB -0.858 41.190 42.059 -0.018 0.000 0.890 32 L HN 0.043 nan 8.230 nan 0.000 0.431 33 L N 0.178 121.381 121.223 -0.034 0.000 1.955 33 L HA -0.229 4.112 4.340 0.001 0.000 0.213 33 L C 2.479 179.322 176.870 -0.046 0.000 1.072 33 L CA 1.788 56.596 54.840 -0.053 0.000 0.755 33 L CB -1.521 40.505 42.059 -0.054 0.000 0.888 33 L HN 0.416 nan 8.230 nan 0.000 0.432 34 N N -0.521 118.161 118.700 -0.030 0.000 2.258 34 N HA -0.236 4.504 4.740 0.001 0.000 0.187 34 N C 2.035 177.543 175.510 -0.004 0.000 1.012 34 N CA 0.966 54.005 53.050 -0.018 0.000 0.870 34 N CB -0.074 38.407 38.487 -0.010 0.000 0.977 34 N HN 0.308 nan 8.380 nan 0.000 0.434 35 R N 0.672 121.172 120.500 -0.001 0.000 2.070 35 R HA -0.089 4.251 4.340 0.001 0.000 0.233 35 R C 1.941 178.264 176.300 0.038 0.000 1.137 35 R CA 1.189 57.298 56.100 0.016 0.000 0.945 35 R CB 0.072 30.380 30.300 0.012 0.000 0.845 35 R HN 0.198 nan 8.270 nan 0.000 0.430 36 Q N 0.101 119.917 119.800 0.027 0.000 2.050 36 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 36 Q C 2.295 178.352 176.000 0.095 0.000 0.980 36 Q CA 1.505 57.353 55.803 0.076 0.000 0.840 36 Q CB -0.492 28.209 28.738 -0.061 0.000 0.898 36 Q HN 0.247 nan 8.270 nan 0.000 0.424 37 V N 1.926 121.827 119.914 -0.023 0.000 2.278 37 V HA -0.294 3.826 4.120 0.001 0.000 0.251 37 V C 2.422 178.566 176.094 0.084 0.000 1.062 37 V CA 1.637 63.934 62.300 -0.006 0.000 1.038 37 V CB -0.733 31.074 31.823 -0.026 0.000 0.646 37 V HN 0.258 nan 8.190 nan 0.000 0.447 38 I N -0.146 120.463 120.570 0.066 0.000 2.091 38 I HA -0.347 3.823 4.170 0.001 0.000 0.239 38 I C 2.575 178.744 176.117 0.086 0.000 1.061 38 I CA 2.274 63.612 61.300 0.063 0.000 1.317 38 I CB -1.488 36.538 38.000 0.044 0.000 1.031 38 I HN 0.473 nan 8.210 nan 0.000 0.401 39 Q N 0.318 120.184 119.800 0.109 0.000 2.077 39 Q HA -0.243 4.097 4.340 0.001 0.000 0.206 39 Q C 2.400 178.445 176.000 0.074 0.000 0.989 39 Q CA 2.056 57.911 55.803 0.085 0.000 0.853 39 Q CB -0.170 28.632 28.738 0.107 0.000 0.907 39 Q HN 0.332 nan 8.270 nan 0.000 0.418 40 F N 0.487 120.405 119.950 -0.054 0.000 2.075 40 F HA -0.179 4.349 4.527 0.001 0.000 0.297 40 F C 2.172 177.945 175.800 -0.046 0.000 1.113 40 F CA 1.171 59.136 58.000 -0.058 0.000 1.218 40 F CB -0.430 38.553 39.000 -0.029 0.000 0.984 40 F HN 0.101 nan 8.300 nan 0.000 0.472 41 I N -0.117 120.561 120.570 0.180 0.000 2.145 41 I HA -0.367 3.804 4.170 0.001 0.000 0.244 41 I C 2.264 178.403 176.117 0.037 0.000 1.075 41 I CA 1.949 63.303 61.300 0.091 0.000 1.332 41 I CB -0.551 37.491 38.000 0.070 0.000 1.033 41 I HN 0.131 nan 8.210 nan 0.000 0.410 42 D N 1.010 121.424 120.400 0.023 0.000 2.087 42 D HA -0.219 4.421 4.640 0.001 0.000 0.192 42 D C 2.049 178.316 176.300 -0.056 0.000 0.993 42 D CA 1.241 55.238 54.000 -0.004 0.000 0.828 42 D CB -0.203 40.598 40.800 0.002 0.000 0.968 42 D HN 0.129 nan 8.370 nan 0.000 0.448 43 L N 0.574 121.723 121.223 -0.124 0.000 2.151 43 L HA -0.237 4.104 4.340 0.001 0.000 0.215 43 L C 2.315 179.070 176.870 -0.192 0.000 1.084 43 L CA 2.548 57.242 54.840 -0.243 0.000 0.764 43 L CB -1.036 40.736 42.059 -0.479 0.000 0.891 43 L HN 0.254 nan 8.230 nan 0.000 0.435 44 S N -1.388 114.246 115.700 -0.111 0.000 2.371 44 S HA -0.150 4.320 4.470 0.001 0.000 0.224 44 S C 1.950 176.494 174.600 -0.093 0.000 1.029 44 S CA 1.271 59.431 58.200 -0.066 0.000 0.978 44 S CB -0.884 62.313 63.200 -0.004 0.000 0.833 44 S HN 0.404 nan 8.310 nan 0.000 0.466 45 L N 1.377 122.562 121.223 -0.064 0.000 2.131 45 L HA 0.002 4.342 4.340 0.001 0.000 0.210 45 L C 2.502 179.302 176.870 -0.115 0.000 1.092 45 L CA 0.876 55.680 54.840 -0.060 0.000 0.759 45 L CB -0.724 41.342 42.059 0.011 0.000 0.903 45 L HN 0.283 nan 8.230 nan 0.000 0.435 46 I N -0.387 120.107 120.570 -0.126 0.000 2.179 46 I HA -0.259 3.911 4.170 0.001 0.000 0.242 46 I C 2.454 178.380 176.117 -0.317 0.000 1.088 46 I CA 1.745 62.909 61.300 -0.226 0.000 1.357 46 I CB -1.799 36.105 38.000 -0.160 0.000 1.051 46 I HN 0.296 nan 8.210 nan 0.000 0.409 47 T N 1.036 115.480 114.554 -0.184 0.000 2.684 47 T HA -0.166 4.185 4.350 0.001 0.000 0.267 47 T C 1.986 176.499 174.700 -0.311 0.000 1.036 47 T CA 1.116 63.130 62.100 -0.144 0.000 1.148 47 T CB -0.114 68.752 68.868 -0.004 0.000 0.863 47 T HN 0.151 nan 8.240 nan 0.000 0.436 48 K N 0.827 120.961 120.400 -0.444 0.000 2.097 48 K HA -0.053 4.268 4.320 0.001 0.000 0.206 48 K C 2.488 178.579 176.600 -0.849 0.000 1.049 48 K CA 1.163 56.923 56.287 -0.878 0.000 0.933 48 K CB -0.424 31.430 32.500 -1.076 0.000 0.717 48 K HN 0.300 nan 8.250 nan 0.000 0.442 49 Q N 0.796 120.372 119.800 -0.373 0.000 2.002 49 Q HA -0.105 4.236 4.340 0.001 0.000 0.204 49 Q C 1.881 177.856 176.000 -0.042 0.000 0.988 49 Q CA 2.368 58.162 55.803 -0.015 0.000 0.843 49 Q CB -0.542 28.171 28.738 -0.043 0.000 0.908 49 Q HN 0.236 nan 8.270 nan 0.000 0.420 50 A N -0.366 122.296 122.820 -0.263 0.000 1.865 50 A HA -0.272 4.048 4.320 0.001 0.000 0.217 50 A C 2.045 179.480 177.584 -0.248 0.000 1.191 50 A CA 2.089 53.959 52.037 -0.279 0.000 0.623 50 A CB -1.403 17.480 19.000 -0.194 0.000 0.826 50 A HN 0.750 nan 8.150 nan 0.000 0.444 51 H N -1.318 117.569 119.070 -0.305 0.000 2.260 51 H HA -0.268 4.288 4.556 0.001 0.000 0.288 51 H C 1.917 177.286 175.328 0.068 0.000 1.094 51 H CA 2.881 58.771 56.048 -0.263 0.000 1.197 51 H CB -0.420 29.004 29.762 -0.562 0.000 1.346 51 H HN 0.623 nan 8.280 nan 0.000 0.486 52 W N 0.749 122.056 121.300 0.011 0.000 2.333 52 W HA -0.085 4.575 4.660 0.000 0.000 0.316 52 W C 0.938 177.478 176.519 0.035 0.000 1.215 52 W CA 1.056 58.414 57.345 0.022 0.000 1.278 52 W CB -0.939 28.573 29.460 0.087 0.000 1.154 52 W HN 0.332 nan 8.180 nan 0.000 0.486 53 N N 0.746 119.613 118.700 0.279 0.000 2.994 53 N HA 0.121 4.861 4.740 0.001 0.000 0.306 53 N C -0.255 175.348 175.510 0.155 0.000 1.348 53 N CA 0.237 53.427 53.050 0.235 0.000 1.109 53 N CB -0.338 38.315 38.487 0.276 0.000 1.415 53 N HN 0.207 nan 8.380 nan 0.000 0.529 54 M N -1.350 118.319 119.600 0.114 0.000 2.327 54 M HA 0.561 5.041 4.480 0.001 0.000 0.298 54 M C -0.900 175.503 176.300 0.171 0.000 1.065 54 M CA -0.738 54.649 55.300 0.146 0.000 0.916 54 M CB 2.594 35.205 32.600 0.019 0.000 1.630 54 M HN -0.201 nan 8.290 nan 0.000 0.442 55 R N 1.393 121.978 120.500 0.141 0.000 2.912 55 R HA 1.010 5.350 4.340 0.001 0.000 0.262 55 R C -0.183 176.159 176.300 0.070 0.000 1.057 55 R CA -0.406 55.670 56.100 -0.040 0.000 0.981 55 R CB 2.332 32.575 30.300 -0.096 0.000 1.201 55 R HN 1.131 nan 8.270 nan 0.000 0.484 56 G N -0.046 108.765 108.800 0.018 0.000 2.306 56 G HA2 0.192 4.152 3.960 0.001 0.000 0.262 56 G HA3 0.192 4.152 3.960 0.001 0.000 0.262 56 G C -1.466 173.487 174.900 0.089 0.000 1.263 56 G CA -0.508 44.628 45.100 0.060 0.000 1.088 56 G HN 0.727 nan 8.290 nan 0.000 0.489 57 A N -0.477 122.390 122.820 0.078 0.000 2.388 57 A HA 0.647 4.967 4.320 0.001 0.000 0.257 57 A C 1.097 178.730 177.584 0.081 0.000 1.095 57 A CA 1.350 53.428 52.037 0.068 0.000 0.791 57 A CB 0.245 19.269 19.000 0.040 0.000 1.029 57 A HN 2.494 nan 8.150 nan 0.000 0.489 58 N N -0.339 118.400 118.700 0.065 0.000 2.741 58 N HA -0.260 4.481 4.740 0.001 0.000 0.251 58 N C 0.139 175.668 175.510 0.031 0.000 1.112 58 N CA 1.519 54.583 53.050 0.024 0.000 0.750 58 N CB -1.959 36.523 38.487 -0.009 0.000 1.119 58 N HN 0.826 nan 8.380 nan 0.000 0.561 59 F N 0.519 120.456 119.950 -0.023 0.000 2.026 59 F HA -0.165 4.362 4.527 0.001 0.000 0.296 59 F C 2.098 177.893 175.800 -0.008 0.000 1.133 59 F CA 1.967 59.954 58.000 -0.021 0.000 1.188 59 F CB -0.715 38.257 39.000 -0.047 0.000 0.968 59 F HN 0.173 nan 8.300 nan 0.000 0.476 60 I N 1.381 121.575 120.570 -0.626 0.000 2.113 60 I HA -0.306 3.864 4.170 0.001 0.000 0.242 60 I C 2.529 178.401 176.117 -0.409 0.000 1.064 60 I CA 1.796 62.681 61.300 -0.691 0.000 1.320 60 I CB -1.343 36.564 38.000 -0.154 0.000 1.028 60 I HN 0.362 nan 8.210 nan 0.000 0.406 61 A N -0.573 122.097 122.820 -0.250 0.000 1.873 61 A HA -0.211 4.109 4.320 0.001 0.000 0.218 61 A C 2.416 179.847 177.584 -0.255 0.000 1.193 61 A CA 2.597 54.506 52.037 -0.212 0.000 0.629 61 A CB -1.387 17.513 19.000 -0.167 0.000 0.826 61 A HN 0.342 nan 8.150 nan 0.000 0.447 62 V N -0.204 119.564 119.914 -0.243 0.000 2.358 62 V HA -0.255 3.865 4.120 0.001 0.000 0.246 62 V C 2.482 178.424 176.094 -0.253 0.000 1.047 62 V CA 2.060 64.222 62.300 -0.229 0.000 1.035 62 V CB -1.008 30.735 31.823 -0.134 0.000 0.658 62 V HN 0.812 nan 8.190 nan 0.000 0.452 63 H N 0.686 119.483 119.070 -0.455 0.000 2.319 63 H HA -0.213 4.344 4.556 0.001 0.000 0.297 63 H C 2.282 177.505 175.328 -0.176 0.000 1.097 63 H CA 2.381 58.163 56.048 -0.443 0.000 1.285 63 H CB 0.229 29.357 29.762 -1.057 0.000 1.368 63 H HN 0.579 nan 8.280 nan 0.000 0.495 64 E N 0.275 120.307 120.200 -0.280 0.000 2.046 64 E HA -0.149 4.201 4.350 0.001 0.000 0.190 64 E C 2.555 178.925 176.600 -0.383 0.000 0.982 64 E CA 0.684 56.916 56.400 -0.279 0.000 0.800 64 E CB -0.145 29.443 29.700 -0.187 0.000 0.756 64 E HN 0.460 nan 8.360 nan 0.000 0.449 65 M N 0.967 120.317 119.600 -0.416 0.000 2.108 65 M HA -0.244 4.237 4.480 0.001 0.000 0.257 65 M C 1.909 177.620 176.300 -0.982 0.000 1.071 65 M CA 1.450 56.382 55.300 -0.613 0.000 1.093 65 M CB -0.012 32.261 32.600 -0.545 0.000 1.345 65 M HN 0.093 nan 8.290 nan 0.000 0.403 66 L N 0.917 121.702 121.223 -0.730 0.000 2.012 66 L HA -0.253 4.087 4.340 0.001 0.000 0.210 66 L C 2.305 178.814 176.870 -0.603 0.000 1.073 66 L CA 2.023 56.473 54.840 -0.650 0.000 0.748 66 L CB -1.550 40.313 42.059 -0.327 0.000 0.891 66 L HN 0.409 nan 8.230 nan 0.000 0.431 67 D N -0.614 119.407 120.400 -0.632 0.000 2.158 67 D HA -0.184 4.456 4.640 0.001 0.000 0.197 67 D C 2.074 178.135 176.300 -0.398 0.000 0.995 67 D CA 1.420 55.056 54.000 -0.608 0.000 0.846 67 D CB -0.030 40.402 40.800 -0.612 0.000 0.941 67 D HN 0.390 nan 8.370 nan 0.000 0.456 68 G N -0.170 108.367 108.800 -0.438 0.000 2.446 68 G HA2 -0.269 3.691 3.960 0.001 0.000 0.217 68 G HA3 -0.269 3.691 3.960 0.001 0.000 0.217 68 G C 1.490 176.276 174.900 -0.189 0.000 1.168 68 G CA 0.577 45.491 45.100 -0.309 0.000 0.771 68 G HN 0.197 nan 8.290 nan 0.000 0.551 69 F N 0.941 120.650 119.950 -0.401 0.000 2.095 69 F HA 0.012 4.540 4.527 0.000 0.000 0.298 69 F C 2.634 178.376 175.800 -0.097 0.000 1.104 69 F CA 0.946 58.657 58.000 -0.481 0.000 1.232 69 F CB -1.118 37.540 39.000 -0.569 0.000 0.987 69 F HN 0.062 nan 8.300 nan 0.000 0.475 70 R N 0.270 120.799 120.500 0.049 0.000 2.134 70 R HA -0.219 4.121 4.340 0.001 0.000 0.248 70 R C 2.006 178.333 176.300 0.046 0.000 1.143 70 R CA 2.446 58.550 56.100 0.006 0.000 0.957 70 R CB -0.735 29.471 30.300 -0.156 0.000 0.867 70 R HN 0.291 nan 8.270 nan 0.000 0.441 71 T N 0.445 115.008 114.554 0.015 0.000 2.708 71 T HA -0.117 4.233 4.350 0.001 0.000 0.266 71 T C 1.846 176.609 174.700 0.104 0.000 1.037 71 T CA 1.468 63.588 62.100 0.034 0.000 1.146 71 T CB -0.322 68.546 68.868 -0.001 0.000 0.865 71 T HN 0.480 nan 8.240 nan 0.000 0.435 72 A N 1.185 124.130 122.820 0.207 0.000 1.902 72 A HA 0.008 4.328 4.320 0.001 0.000 0.217 72 A C 2.196 180.004 177.584 0.374 0.000 1.181 72 A CA 1.070 53.293 52.037 0.309 0.000 0.623 72 A CB -0.763 18.615 19.000 0.630 0.000 0.818 72 A HN 0.308 nan 8.150 nan 0.000 0.443 73 L N 0.266 121.736 121.223 0.412 0.000 1.970 73 L HA -0.198 4.143 4.340 0.001 0.000 0.212 73 L C 2.454 179.521 176.870 0.329 0.000 1.071 73 L CA 1.552 56.647 54.840 0.425 0.000 0.751 73 L CB -0.851 41.366 42.059 0.263 0.000 0.889 73 L HN 0.347 nan 8.230 nan 0.000 0.432 74 I N -1.081 119.598 120.570 0.181 0.000 2.145 74 I HA -0.435 3.735 4.170 0.001 0.000 0.244 74 I C 2.872 179.023 176.117 0.056 0.000 1.075 74 I CA 1.617 62.978 61.300 0.102 0.000 1.332 74 I CB -1.680 36.351 38.000 0.053 0.000 1.033 74 I HN 0.474 nan 8.210 nan 0.000 0.410 75 C N 1.247 120.555 119.300 0.014 0.000 2.418 75 C HA -0.236 4.224 4.460 0.001 0.000 0.280 75 C C 2.951 177.866 174.990 -0.126 0.000 1.223 75 C CA 1.202 60.165 59.018 -0.092 0.000 1.736 75 C CB -1.205 26.424 27.740 -0.184 0.000 2.056 75 C HN 0.476 nan 8.230 nan 0.000 0.459 76 H N 0.351 119.426 119.070 0.008 0.000 2.265 76 H HA -0.158 4.399 4.556 0.001 0.000 0.295 76 H C 2.321 177.519 175.328 -0.217 0.000 1.084 76 H CA 2.038 58.026 56.048 -0.099 0.000 1.261 76 H CB -1.243 28.474 29.762 -0.074 0.000 1.360 76 H HN 0.610 nan 8.280 nan 0.000 0.487 77 L N 0.591 121.779 121.223 -0.058 0.000 2.026 77 L HA -0.330 4.010 4.340 0.001 0.000 0.231 77 L C 2.630 179.439 176.870 -0.102 0.000 1.095 77 L CA 2.279 57.038 54.840 -0.135 0.000 0.810 77 L CB -0.590 41.515 42.059 0.077 0.000 0.909 77 L HN 0.279 nan 8.230 nan 0.000 0.444 78 A N -1.286 121.506 122.820 -0.047 0.000 1.933 78 A HA -0.199 4.122 4.320 0.001 0.000 0.218 78 A C 2.170 179.719 177.584 -0.059 0.000 1.175 78 A CA 2.237 54.248 52.037 -0.044 0.000 0.628 78 A CB -1.074 17.909 19.000 -0.029 0.000 0.814 78 A HN 0.630 nan 8.150 nan 0.000 0.444 79 T N 0.088 114.600 114.554 -0.071 0.000 2.788 79 T HA -0.147 4.203 4.350 0.001 0.000 0.268 79 T C 1.928 176.582 174.700 -0.077 0.000 1.044 79 T CA 1.795 63.855 62.100 -0.066 0.000 1.139 79 T CB -0.302 68.530 68.868 -0.059 0.000 0.867 79 T HN 0.479 nan 8.240 nan 0.000 0.454 80 M N 0.865 120.397 119.600 -0.114 0.000 2.077 80 M HA 0.009 4.490 4.480 0.001 0.000 0.261 80 M C 2.921 179.167 176.300 -0.091 0.000 1.070 80 M CA 1.506 56.729 55.300 -0.127 0.000 1.125 80 M CB -0.554 31.917 32.600 -0.216 0.000 1.339 80 M HN 0.294 nan 8.290 nan 0.000 0.409 81 A N 0.803 123.573 122.820 -0.083 0.000 1.884 81 A HA -0.241 4.080 4.320 0.001 0.000 0.219 81 A C 1.945 179.502 177.584 -0.044 0.000 1.197 81 A CA 2.181 54.186 52.037 -0.054 0.000 0.637 81 A CB -0.943 18.033 19.000 -0.041 0.000 0.827 81 A HN 0.588 nan 8.150 nan 0.000 0.450 82 E N -1.186 118.988 120.200 -0.045 0.000 2.077 82 E HA -0.247 4.103 4.350 0.001 0.000 0.193 82 E C 2.287 178.863 176.600 -0.040 0.000 0.989 82 E CA 1.238 57.615 56.400 -0.038 0.000 0.800 82 E CB -0.217 29.461 29.700 -0.037 0.000 0.746 82 E HN 0.457 nan 8.360 nan 0.000 0.452 83 R N 1.537 122.009 120.500 -0.046 0.000 2.096 83 R HA -0.160 4.180 4.340 0.001 0.000 0.240 83 R C 2.067 178.342 176.300 -0.041 0.000 1.139 83 R CA 1.905 57.978 56.100 -0.045 0.000 0.952 83 R CB -0.984 29.285 30.300 -0.051 0.000 0.854 83 R HN 0.169 nan 8.270 nan 0.000 0.436 84 A N -0.201 122.594 122.820 -0.042 0.000 1.849 84 A HA -0.170 4.150 4.320 0.001 0.000 0.217 84 A C 2.403 179.968 177.584 -0.031 0.000 1.202 84 A CA 2.267 54.283 52.037 -0.035 0.000 0.629 84 A CB -1.131 17.849 19.000 -0.033 0.000 0.834 84 A HN 0.186 nan 8.150 nan 0.000 0.447 85 V N 0.232 120.128 119.914 -0.030 0.000 2.370 85 V HA -0.395 3.726 4.120 0.001 0.000 0.252 85 V C 2.632 178.706 176.094 -0.033 0.000 1.068 85 V CA 2.477 64.761 62.300 -0.027 0.000 1.061 85 V CB -1.168 30.640 31.823 -0.025 0.000 0.656 85 V HN 0.681 nan 8.190 nan 0.000 0.455 86 Q N -0.482 119.296 119.800 -0.038 0.000 2.170 86 Q HA -0.070 4.270 4.340 0.001 0.000 0.203 86 Q C 1.904 177.873 176.000 -0.051 0.000 0.976 86 Q CA 1.147 56.922 55.803 -0.046 0.000 0.858 86 Q CB -0.175 28.537 28.738 -0.044 0.000 0.907 86 Q HN 0.548 nan 8.270 nan 0.000 0.433 87 L N -0.389 120.809 121.223 -0.042 0.000 2.627 87 L HA 0.144 4.484 4.340 0.001 0.000 0.232 87 L C 1.008 177.858 176.870 -0.034 0.000 1.150 87 L CA 0.369 55.185 54.840 -0.039 0.000 0.917 87 L CB -0.196 41.844 42.059 -0.031 0.000 1.104 87 L HN 0.462 nan 8.230 nan 0.000 0.445 88 G N -0.578 108.201 108.800 -0.035 0.000 2.195 88 G HA2 -0.244 3.716 3.960 0.001 0.000 0.246 88 G HA3 -0.244 3.716 3.960 0.001 0.000 0.246 88 G C 0.671 175.565 174.900 -0.011 0.000 0.984 88 G CA -0.112 44.975 45.100 -0.022 0.000 0.633 88 G HN 0.516 nan 8.290 nan 0.000 0.525 89 G N -1.092 107.700 108.800 -0.014 0.000 2.570 89 G HA2 0.549 4.509 3.960 0.001 0.000 0.276 89 G HA3 0.549 4.509 3.960 0.001 0.000 0.276 89 G C -0.358 174.536 174.900 -0.009 0.000 1.346 89 G CA 0.340 45.434 45.100 -0.010 0.000 1.034 89 G HN 1.076 nan 8.290 nan 0.000 0.512 90 V N 0.472 120.382 119.914 -0.007 0.000 2.447 90 V HA 0.548 4.668 4.120 0.001 0.000 0.292 90 V C 0.493 176.583 176.094 -0.006 0.000 1.021 90 V CA -0.731 61.566 62.300 -0.005 0.000 0.850 90 V CB 0.989 32.812 31.823 0.000 0.000 1.005 90 V HN 1.087 nan 8.190 nan 0.000 0.426 91 A N 6.777 129.592 122.820 -0.009 0.000 2.524 91 A HA 0.587 4.907 4.320 0.001 0.000 0.250 91 A C -0.303 177.280 177.584 -0.003 0.000 1.078 91 A CA 0.218 52.248 52.037 -0.010 0.000 0.761 91 A CB -0.076 18.916 19.000 -0.014 0.000 1.012 91 A HN 0.806 nan 8.150 nan 0.000 0.500 92 L N 2.956 124.179 121.223 -0.001 0.000 2.280 92 L HA 0.631 4.971 4.340 0.001 0.000 0.287 92 L C 0.900 177.776 176.870 0.010 0.000 1.023 92 L CA -0.108 54.735 54.840 0.006 0.000 0.819 92 L CB 1.824 43.887 42.059 0.007 0.000 1.212 92 L HN 0.844 nan 8.230 nan 0.000 0.420 93 G N 0.783 109.591 108.800 0.013 0.000 5.302 93 G HA2 0.157 4.117 3.960 0.001 0.000 0.223 93 G HA3 0.157 4.117 3.960 0.001 0.000 0.223 93 G C 0.057 174.970 174.900 0.023 0.000 0.832 93 G CA -0.104 45.008 45.100 0.019 0.000 0.714 93 G HN 0.516 nan 8.290 nan 0.000 0.444 94 T N -2.748 111.819 114.554 0.021 0.000 2.922 94 T HA 0.431 4.781 4.350 0.001 0.000 0.285 94 T C 1.662 176.378 174.700 0.027 0.000 1.005 94 T CA 0.399 62.512 62.100 0.023 0.000 1.061 94 T CB 1.720 70.600 68.868 0.020 0.000 1.007 94 T HN -0.095 nan 8.240 nan 0.000 0.502 95 T N 2.089 116.660 114.554 0.030 0.000 2.624 95 T HA -0.244 4.106 4.350 0.001 0.000 0.268 95 T C 2.272 176.990 174.700 0.030 0.000 1.041 95 T CA 2.014 64.134 62.100 0.033 0.000 1.159 95 T CB -0.468 68.421 68.868 0.035 0.000 0.863 95 T HN 0.805 nan 8.240 nan 0.000 0.434 96 Q N 1.161 120.976 119.800 0.026 0.000 2.062 96 Q HA -0.114 4.226 4.340 0.001 0.000 0.209 96 Q C 2.548 178.561 176.000 0.023 0.000 0.996 96 Q CA 1.475 57.292 55.803 0.023 0.000 0.859 96 Q CB -1.561 27.189 28.738 0.020 0.000 0.920 96 Q HN 0.481 nan 8.270 nan 0.000 0.415 97 V N 1.732 121.659 119.914 0.021 0.000 2.332 97 V HA -0.238 3.883 4.120 0.001 0.000 0.248 97 V C 2.563 178.671 176.094 0.023 0.000 1.055 97 V CA 1.432 63.744 62.300 0.020 0.000 1.038 97 V CB -0.592 31.242 31.823 0.019 0.000 0.651 97 V HN 0.225 nan 8.190 nan 0.000 0.450 98 I N 0.894 121.480 120.570 0.027 0.000 2.072 98 I HA -0.247 3.923 4.170 0.001 0.000 0.235 98 I C 2.506 178.641 176.117 0.030 0.000 1.058 98 I CA 1.934 63.252 61.300 0.030 0.000 1.320 98 I CB -1.823 36.198 38.000 0.034 0.000 1.047 98 I HN 0.455 nan 8.210 nan 0.000 0.397 99 N N 0.841 119.560 118.700 0.032 0.000 2.247 99 N HA -0.225 4.515 4.740 0.001 0.000 0.189 99 N C 1.913 177.439 175.510 0.027 0.000 1.009 99 N CA 1.969 55.039 53.050 0.032 0.000 0.872 99 N CB 0.120 38.627 38.487 0.033 0.000 0.980 99 N HN 0.399 nan 8.380 nan 0.000 0.436 100 S N 0.458 116.172 115.700 0.024 0.000 2.311 100 S HA 0.019 4.489 4.470 0.001 0.000 0.209 100 S C 1.518 176.130 174.600 0.020 0.000 1.029 100 S CA 0.846 59.058 58.200 0.021 0.000 0.968 100 S CB -0.075 63.136 63.200 0.019 0.000 0.946 100 S HN 0.378 nan 8.310 nan 0.000 0.450 101 K N 1.261 121.673 120.400 0.020 0.000 2.487 101 K HA 0.103 4.423 4.320 0.001 0.000 0.192 101 K C 0.427 177.040 176.600 0.020 0.000 1.027 101 K CA 0.050 56.348 56.287 0.019 0.000 1.054 101 K CB -0.132 32.379 32.500 0.018 0.000 0.824 101 K HN 0.350 nan 8.250 nan 0.000 0.510 102 T N 3.421 117.988 114.554 0.023 0.000 2.792 102 T HA 0.043 4.394 4.350 0.001 0.000 0.286 102 T C -1.545 173.166 174.700 0.019 0.000 0.970 102 T CA -1.362 60.752 62.100 0.022 0.000 1.187 102 T CB 0.604 69.487 68.868 0.026 0.000 0.915 102 T HN 0.088 nan 8.240 nan 0.000 0.529 103 P HA 0.198 nan 4.420 nan 0.000 0.255 103 P C -0.359 176.946 177.300 0.010 0.000 1.301 103 P CA 0.068 63.174 63.100 0.011 0.000 0.817 103 P CB 0.071 31.776 31.700 0.008 0.000 1.259 104 L N 0.212 121.443 121.223 0.013 0.000 2.322 104 L HA 0.396 4.737 4.340 0.001 0.000 0.281 104 L C 0.799 177.691 176.870 0.038 0.000 1.014 104 L CA -1.177 53.675 54.840 0.021 0.000 0.815 104 L CB 2.050 44.117 42.059 0.012 0.000 1.247 104 L HN -0.142 nan 8.230 nan 0.000 0.421 105 K N 2.082 122.507 120.400 0.041 0.000 2.518 105 K HA 0.032 4.352 4.320 0.001 0.000 0.276 105 K C 0.318 176.958 176.600 0.067 0.000 0.974 105 K CA -0.071 56.241 56.287 0.042 0.000 0.986 105 K CB 0.853 33.370 32.500 0.029 0.000 0.901 105 K HN 0.585 nan 8.250 nan 0.000 0.497 106 S N 2.465 118.200 115.700 0.059 0.000 2.568 106 S HA -0.043 4.427 4.470 0.001 0.000 0.282 106 S C -0.828 173.841 174.600 0.114 0.000 1.338 106 S CA -0.419 57.834 58.200 0.088 0.000 1.045 106 S CB 0.149 63.387 63.200 0.064 0.000 0.873 106 S HN 0.477 nan 8.310 nan 0.000 0.516 107 Y N 4.374 124.699 120.300 0.042 0.000 2.304 107 Y HA 0.389 4.940 4.550 0.001 0.000 0.328 107 Y C -2.026 173.900 175.900 0.043 0.000 1.123 107 Y CA -2.064 56.066 58.100 0.051 0.000 1.218 107 Y CB 0.689 39.196 38.460 0.079 0.000 1.207 107 Y HN 0.553 nan 8.280 nan 0.000 0.495 108 P HA -0.052 nan 4.420 nan 0.000 0.257 108 P C -0.503 176.751 177.300 -0.077 0.000 1.189 108 P CA 0.513 63.448 63.100 -0.275 0.000 0.780 108 P CB 0.333 31.756 31.700 -0.462 0.000 0.772 109 L N 3.108 124.338 121.223 0.011 0.000 2.688 109 L HA 0.105 4.445 4.340 0.001 0.000 0.234 109 L C 0.846 177.720 176.870 0.006 0.000 1.192 109 L CA 1.011 55.893 54.840 0.070 0.000 0.984 109 L CB -0.750 41.363 42.059 0.089 0.000 1.232 109 L HN 0.344 nan 8.230 nan 0.000 0.465 110 D N -2.250 118.106 120.400 -0.074 0.000 2.486 110 D HA 0.090 4.731 4.640 0.001 0.000 0.243 110 D C 0.700 176.863 176.300 -0.229 0.000 1.146 110 D CA -0.266 53.676 54.000 -0.097 0.000 0.821 110 D CB -0.023 40.760 40.800 -0.028 0.000 1.201 110 D HN 0.206 nan 8.370 nan 0.000 0.525 111 I N -1.518 118.876 120.570 -0.293 0.000 3.004 111 I HA 0.326 4.497 4.170 0.001 0.000 0.287 111 I C 0.557 176.406 176.117 -0.448 0.000 1.144 111 I CA -0.376 60.726 61.300 -0.330 0.000 1.353 111 I CB 0.690 38.419 38.000 -0.452 0.000 1.417 111 I HN -0.094 nan 8.210 nan 0.000 0.602 112 H N 0.645 119.746 119.070 0.052 0.000 2.237 112 H HA 0.131 4.688 4.556 0.000 0.000 0.187 112 H C 0.276 175.751 175.328 0.244 0.000 0.879 112 H CA -0.240 55.935 56.048 0.213 0.000 0.932 112 H CB 0.022 29.852 29.762 0.114 0.000 1.159 112 H HN 0.656 nan 8.280 nan 0.000 0.388 113 N N 2.571 121.418 118.700 0.244 0.000 2.412 113 N HA -0.067 4.673 4.740 0.001 0.000 0.258 113 N C 1.473 177.137 175.510 0.257 0.000 1.236 113 N CA 0.215 53.382 53.050 0.195 0.000 0.882 113 N CB 1.425 39.977 38.487 0.108 0.000 1.066 113 N HN -0.104 nan 8.380 nan 0.000 0.465 114 V N 3.953 124.010 119.914 0.238 0.000 2.222 114 V HA -0.339 3.781 4.120 0.001 0.000 0.252 114 V C 2.498 178.711 176.094 0.198 0.000 1.060 114 V CA 1.828 64.268 62.300 0.234 0.000 1.027 114 V CB -0.637 31.285 31.823 0.165 0.000 0.644 114 V HN 0.710 nan 8.190 nan 0.000 0.448 115 Q N -0.480 119.395 119.800 0.125 0.000 2.118 115 Q HA -0.281 4.059 4.340 0.001 0.000 0.211 115 Q C 2.045 178.097 176.000 0.086 0.000 0.998 115 Q CA 2.208 58.065 55.803 0.089 0.000 0.872 115 Q CB -0.860 27.914 28.738 0.059 0.000 0.925 115 Q HN 0.692 nan 8.270 nan 0.000 0.414 116 D N -0.362 120.076 120.400 0.064 0.000 2.106 116 D HA -0.164 4.476 4.640 0.001 0.000 0.191 116 D C 1.915 178.217 176.300 0.003 0.000 0.997 116 D CA 1.119 55.111 54.000 -0.012 0.000 0.834 116 D CB -0.411 40.332 40.800 -0.095 0.000 0.956 116 D HN 0.403 nan 8.370 nan 0.000 0.448 117 H N -0.102 119.037 119.070 0.116 0.000 2.319 117 H HA -0.097 4.460 4.556 0.001 0.000 0.299 117 H C 2.331 177.766 175.328 0.178 0.000 1.092 117 H CA 0.759 56.932 56.048 0.209 0.000 1.302 117 H CB -0.368 29.528 29.762 0.222 0.000 1.373 117 H HN 0.091 nan 8.280 nan 0.000 0.497 118 L N 1.227 122.594 121.223 0.240 0.000 1.997 118 L HA -0.230 4.110 4.340 0.001 0.000 0.216 118 L C 2.543 179.490 176.870 0.129 0.000 1.074 118 L CA 1.736 56.662 54.840 0.143 0.000 0.763 118 L CB -0.621 41.493 42.059 0.090 0.000 0.890 118 L HN 0.138 nan 8.230 nan 0.000 0.434 119 K N -0.921 119.541 120.400 0.104 0.000 2.009 119 K HA -0.195 4.125 4.320 0.001 0.000 0.210 119 K C 2.095 178.756 176.600 0.101 0.000 1.049 119 K CA 1.478 57.812 56.287 0.079 0.000 0.929 119 K CB -0.229 32.296 32.500 0.043 0.000 0.714 119 K HN 0.241 nan 8.250 nan 0.000 0.440 120 E N 0.911 121.175 120.200 0.107 0.000 2.070 120 E HA -0.199 4.151 4.350 0.001 0.000 0.197 120 E C 2.150 178.928 176.600 0.298 0.000 1.004 120 E CA 1.211 57.692 56.400 0.136 0.000 0.805 120 E CB -0.259 29.446 29.700 0.008 0.000 0.744 120 E HN 0.303 nan 8.360 nan 0.000 0.451 121 L N 0.376 121.815 121.223 0.359 0.000 2.017 121 L HA -0.165 4.175 4.340 0.001 0.000 0.208 121 L C 2.630 179.677 176.870 0.295 0.000 1.073 121 L CA 1.107 56.159 54.840 0.354 0.000 0.745 121 L CB -0.629 41.569 42.059 0.233 0.000 0.894 121 L HN 0.064 nan 8.230 nan 0.000 0.432 122 A N 0.177 123.100 122.820 0.170 0.000 1.903 122 A HA -0.295 4.026 4.320 0.001 0.000 0.219 122 A C 1.909 179.590 177.584 0.161 0.000 1.191 122 A CA 2.362 54.478 52.037 0.131 0.000 0.638 122 A CB -0.671 18.385 19.000 0.094 0.000 0.823 122 A HN 0.391 nan 8.150 nan 0.000 0.451 123 D N -0.521 119.965 120.400 0.144 0.000 2.077 123 D HA -0.150 4.490 4.640 0.001 0.000 0.193 123 D C 2.297 178.669 176.300 0.119 0.000 0.989 123 D CA 1.474 55.541 54.000 0.112 0.000 0.831 123 D CB -0.416 40.436 40.800 0.086 0.000 0.979 123 D HN 0.435 nan 8.370 nan 0.000 0.449 124 R N 0.003 120.594 120.500 0.152 0.000 2.103 124 R HA -0.181 4.159 4.340 0.001 0.000 0.242 124 R C 2.450 178.773 176.300 0.037 0.000 1.142 124 R CA 0.954 57.111 56.100 0.096 0.000 0.960 124 R CB -1.158 29.217 30.300 0.126 0.000 0.858 124 R HN 0.354 nan 8.270 nan 0.000 0.439 125 Y N 1.478 121.775 120.300 -0.004 0.000 2.181 125 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 125 Y C 2.780 178.646 175.900 -0.057 0.000 1.146 125 Y CA 1.412 59.481 58.100 -0.051 0.000 1.164 125 Y CB -0.640 37.804 38.460 -0.026 0.000 0.982 125 Y HN 0.167 nan 8.280 nan 0.000 0.515 126 A N 0.403 123.305 122.820 0.137 0.000 1.873 126 A HA -0.223 4.098 4.320 0.001 0.000 0.218 126 A C 2.165 179.757 177.584 0.014 0.000 1.193 126 A CA 2.042 54.119 52.037 0.067 0.000 0.629 126 A CB -0.988 18.053 19.000 0.068 0.000 0.826 126 A HN 0.351 nan 8.150 nan 0.000 0.447 127 I N 0.101 120.675 120.570 0.006 0.000 2.087 127 I HA -0.249 3.922 4.170 0.001 0.000 0.240 127 I C 2.561 178.648 176.117 -0.050 0.000 1.054 127 I CA 1.709 62.999 61.300 -0.017 0.000 1.311 127 I CB -1.723 36.267 38.000 -0.015 0.000 1.024 127 I HN 0.183 nan 8.210 nan 0.000 0.402 128 V N 1.323 121.171 119.914 -0.109 0.000 2.343 128 V HA -0.227 3.893 4.120 0.001 0.000 0.247 128 V C 2.852 178.854 176.094 -0.153 0.000 1.051 128 V CA 1.694 63.887 62.300 -0.179 0.000 1.036 128 V CB -1.366 30.226 31.823 -0.386 0.000 0.654 128 V HN 0.485 nan 8.190 nan 0.000 0.451 129 A N 0.822 123.565 122.820 -0.128 0.000 1.883 129 A HA -0.242 4.078 4.320 0.001 0.000 0.217 129 A C 2.123 179.672 177.584 -0.058 0.000 1.186 129 A CA 2.197 54.178 52.037 -0.094 0.000 0.624 129 A CB -0.658 18.318 19.000 -0.041 0.000 0.822 129 A HN 0.612 nan 8.150 nan 0.000 0.444 130 N N 0.039 118.717 118.700 -0.037 0.000 2.106 130 N HA -0.140 4.600 4.740 0.001 0.000 0.188 130 N C 1.531 177.029 175.510 -0.021 0.000 1.029 130 N CA 1.502 54.537 53.050 -0.025 0.000 0.848 130 N CB -0.590 37.889 38.487 -0.013 0.000 1.007 130 N HN 0.543 nan 8.380 nan 0.000 0.423 131 D N 1.183 121.572 120.400 -0.019 0.000 2.106 131 D HA -0.123 4.518 4.640 0.001 0.000 0.191 131 D C 1.938 178.241 176.300 0.004 0.000 0.997 131 D CA 0.668 54.664 54.000 -0.006 0.000 0.834 131 D CB -0.328 40.471 40.800 -0.001 0.000 0.956 131 D HN 0.005 nan 8.370 nan 0.000 0.448 132 V N 0.590 120.514 119.914 0.016 0.000 2.407 132 V HA -0.192 3.929 4.120 0.001 0.000 0.248 132 V C 2.644 178.736 176.094 -0.004 0.000 1.055 132 V CA 2.369 64.691 62.300 0.036 0.000 1.049 132 V CB -0.463 31.423 31.823 0.105 0.000 0.662 132 V HN 0.195 nan 8.190 nan 0.000 0.455 133 R N -0.501 119.986 120.500 -0.022 0.000 2.105 133 R HA -0.214 4.126 4.340 0.001 0.000 0.239 133 R C 2.261 178.545 176.300 -0.026 0.000 1.135 133 R CA 1.898 57.977 56.100 -0.034 0.000 0.967 133 R CB -0.150 30.126 30.300 -0.041 0.000 0.861 133 R HN 0.365 nan 8.270 nan 0.000 0.442 134 K N 0.200 120.589 120.400 -0.018 0.000 2.044 134 K HA 0.103 4.423 4.320 0.001 0.000 0.204 134 K C 1.857 178.449 176.600 -0.014 0.000 1.049 134 K CA 1.370 57.648 56.287 -0.015 0.000 0.945 134 K CB -0.512 31.981 32.500 -0.011 0.000 0.724 134 K HN 0.258 nan 8.250 nan 0.000 0.440 135 A N 1.203 124.017 122.820 -0.010 0.000 1.997 135 A HA -0.217 4.103 4.320 0.001 0.000 0.221 135 A C 2.065 179.638 177.584 -0.018 0.000 1.172 135 A CA 1.677 53.707 52.037 -0.010 0.000 0.645 135 A CB -0.998 17.999 19.000 -0.004 0.000 0.813 135 A HN 0.299 nan 8.150 nan 0.000 0.454 136 I N -0.577 119.980 120.570 -0.022 0.000 2.423 136 I HA -0.239 3.932 4.170 0.001 0.000 0.254 136 I C 2.538 178.642 176.117 -0.023 0.000 1.151 136 I CA 1.004 62.288 61.300 -0.027 0.000 1.421 136 I CB -0.685 37.296 38.000 -0.032 0.000 1.079 136 I HN 0.418 nan 8.210 nan 0.000 0.431 137 G N 0.935 109.723 108.800 -0.020 0.000 2.424 137 G HA2 -0.182 3.778 3.960 0.001 0.000 0.214 137 G HA3 -0.182 3.778 3.960 0.001 0.000 0.214 137 G C 1.405 176.295 174.900 -0.015 0.000 1.202 137 G CA 0.297 45.387 45.100 -0.017 0.000 0.793 137 G HN 0.439 nan 8.290 nan 0.000 0.534 138 E N 1.008 121.200 120.200 -0.014 0.000 2.331 138 E HA 0.049 4.399 4.350 0.001 0.000 0.199 138 E C 1.459 178.050 176.600 -0.015 0.000 1.008 138 E CA 0.204 56.597 56.400 -0.013 0.000 0.843 138 E CB -0.151 29.542 29.700 -0.011 0.000 0.761 138 E HN 0.364 nan 8.360 nan 0.000 0.507 139 A N 1.838 124.648 122.820 -0.018 0.000 2.489 139 A HA -0.032 4.289 4.320 0.001 0.000 0.289 139 A C 0.823 178.396 177.584 -0.018 0.000 1.216 139 A CA 0.124 52.148 52.037 -0.021 0.000 0.883 139 A CB 0.067 19.052 19.000 -0.025 0.000 1.110 139 A HN 0.103 nan 8.150 nan 0.000 0.523 140 K N 1.576 121.966 120.400 -0.017 0.000 2.031 140 K HA -0.079 4.241 4.320 0.001 0.000 0.205 140 K C 0.436 177.026 176.600 -0.016 0.000 1.049 140 K CA 1.003 57.281 56.287 -0.015 0.000 0.939 140 K CB -0.060 32.433 32.500 -0.013 0.000 0.717 140 K HN 0.771 nan 8.250 nan 0.000 0.438 141 D N 1.538 121.926 120.400 -0.018 0.000 2.371 141 D HA -0.041 4.599 4.640 0.001 0.000 0.256 141 D C 0.419 176.707 176.300 -0.021 0.000 1.193 141 D CA 0.080 54.069 54.000 -0.020 0.000 0.881 141 D CB 0.698 41.485 40.800 -0.022 0.000 1.143 141 D HN 0.032 nan 8.370 nan 0.000 0.473 142 D N 3.471 123.859 120.400 -0.020 0.000 2.103 142 D HA -0.201 4.439 4.640 0.001 0.000 0.190 142 D C 1.050 177.337 176.300 -0.022 0.000 0.997 142 D CA 1.228 55.216 54.000 -0.020 0.000 0.833 142 D CB 0.022 40.812 40.800 -0.017 0.000 0.961 142 D HN 0.559 nan 8.370 nan 0.000 0.447 143 D N 0.433 120.819 120.400 -0.023 0.000 2.127 143 D HA -0.137 4.503 4.640 0.001 0.000 0.190 143 D C 2.128 178.410 176.300 -0.029 0.000 1.000 143 D CA 1.620 55.606 54.000 -0.025 0.000 0.839 143 D CB -0.889 39.896 40.800 -0.026 0.000 0.955 143 D HN 0.166 nan 8.370 nan 0.000 0.446 144 T N 0.727 115.262 114.554 -0.031 0.000 2.737 144 T HA -0.169 4.181 4.350 0.001 0.000 0.269 144 T C 1.941 176.618 174.700 -0.039 0.000 1.040 144 T CA 1.624 63.701 62.100 -0.038 0.000 1.142 144 T CB -0.358 68.488 68.868 -0.036 0.000 0.861 144 T HN 0.259 nan 8.240 nan 0.000 0.456 145 A N 1.556 124.356 122.820 -0.032 0.000 1.858 145 A HA -0.145 4.175 4.320 0.001 0.000 0.216 145 A C 2.073 179.637 177.584 -0.034 0.000 1.190 145 A CA 2.103 54.120 52.037 -0.032 0.000 0.617 145 A CB -1.036 17.948 19.000 -0.027 0.000 0.827 145 A HN 0.539 nan 8.150 nan 0.000 0.443 146 D N -0.136 120.247 120.400 -0.029 0.000 2.103 146 D HA -0.194 4.446 4.640 0.001 0.000 0.190 146 D C 1.756 178.040 176.300 -0.026 0.000 0.997 146 D CA 2.004 55.989 54.000 -0.025 0.000 0.833 146 D CB -0.261 40.528 40.800 -0.020 0.000 0.961 146 D HN 0.460 nan 8.370 nan 0.000 0.447 147 I N -0.009 120.545 120.570 -0.027 0.000 2.181 147 I HA -0.322 3.849 4.170 0.001 0.000 0.247 147 I C 2.328 178.417 176.117 -0.047 0.000 1.081 147 I CA 0.962 62.247 61.300 -0.026 0.000 1.340 147 I CB -0.413 37.561 38.000 -0.043 0.000 1.036 147 I HN 0.221 nan 8.210 nan 0.000 0.417 148 L N -0.328 120.857 121.223 -0.064 0.000 2.072 148 L HA -0.131 4.209 4.340 0.001 0.000 0.205 148 L C 2.638 179.461 176.870 -0.079 0.000 1.079 148 L CA 1.309 56.101 54.840 -0.080 0.000 0.752 148 L CB -0.903 41.119 42.059 -0.062 0.000 0.906 148 L HN 0.190 nan 8.230 nan 0.000 0.436 149 T N 0.247 114.765 114.554 -0.060 0.000 2.665 149 T HA -0.256 4.094 4.350 0.001 0.000 0.268 149 T C 2.045 176.698 174.700 -0.078 0.000 1.035 149 T CA 1.572 63.636 62.100 -0.061 0.000 1.151 149 T CB -0.338 68.504 68.868 -0.043 0.000 0.862 149 T HN 0.450 nan 8.240 nan 0.000 0.438 150 A N 1.504 124.291 122.820 -0.056 0.000 1.883 150 A HA 0.095 4.416 4.320 0.001 0.000 0.217 150 A C 2.673 180.162 177.584 -0.159 0.000 1.186 150 A CA 2.064 54.084 52.037 -0.028 0.000 0.624 150 A CB -1.252 17.785 19.000 0.062 0.000 0.822 150 A HN 0.528 nan 8.150 nan 0.000 0.444 151 A N -0.705 121.937 122.820 -0.298 0.000 1.858 151 A HA -0.129 4.191 4.320 0.001 0.000 0.216 151 A C 2.503 179.832 177.584 -0.426 0.000 1.190 151 A CA 2.402 53.991 52.037 -0.747 0.000 0.617 151 A CB -1.244 17.511 19.000 -0.408 0.000 0.827 151 A HN 0.705 nan 8.150 nan 0.000 0.443 152 S N -0.511 115.063 115.700 -0.210 0.000 2.369 152 S HA -0.332 4.138 4.470 0.001 0.000 0.225 152 S C 2.158 176.625 174.600 -0.222 0.000 1.043 152 S CA 2.188 60.291 58.200 -0.162 0.000 1.074 152 S CB -0.457 62.679 63.200 -0.105 0.000 0.962 152 S HN 0.552 nan 8.310 nan 0.000 0.433 153 R N 0.769 121.152 120.500 -0.196 0.000 2.159 153 R HA -0.178 4.163 4.340 0.001 0.000 0.252 153 R C 1.895 178.025 176.300 -0.283 0.000 1.144 153 R CA 2.501 58.490 56.100 -0.184 0.000 0.961 153 R CB -0.666 29.558 30.300 -0.125 0.000 0.877 153 R HN 0.488 nan 8.270 nan 0.000 0.444 154 D N -0.656 119.496 120.400 -0.414 0.000 2.084 154 D HA -0.112 4.528 4.640 0.001 0.000 0.196 154 D C 1.825 177.465 176.300 -1.100 0.000 0.985 154 D CA 0.798 54.331 54.000 -0.780 0.000 0.826 154 D CB -0.223 40.121 40.800 -0.760 0.000 0.978 154 D HN 0.077 nan 8.370 nan 0.000 0.456 155 L N 1.263 122.045 121.223 -0.735 0.000 2.021 155 L HA -0.220 4.120 4.340 0.001 0.000 0.215 155 L C 1.780 178.482 176.870 -0.280 0.000 1.074 155 L CA 1.823 56.379 54.840 -0.473 0.000 0.760 155 L CB -1.126 40.754 42.059 -0.298 0.000 0.889 155 L HN 0.058 nan 8.230 nan 0.000 0.433 156 D N -0.532 119.728 120.400 -0.233 0.000 2.104 156 D HA -0.214 4.426 4.640 0.001 0.000 0.194 156 D C 2.196 178.463 176.300 -0.056 0.000 0.994 156 D CA 1.272 55.204 54.000 -0.113 0.000 0.830 156 D CB -0.081 40.651 40.800 -0.113 0.000 0.959 156 D HN 0.271 nan 8.370 nan 0.000 0.452 157 K N -0.040 120.278 120.400 -0.136 0.000 2.103 157 K HA -0.132 4.188 4.320 0.001 0.000 0.207 157 K C 2.192 178.774 176.600 -0.029 0.000 1.048 157 K CA 0.975 57.252 56.287 -0.017 0.000 0.930 157 K CB -0.279 32.148 32.500 -0.122 0.000 0.716 157 K HN 0.200 nan 8.250 nan 0.000 0.444 158 F N 0.547 120.253 119.950 -0.406 0.000 2.084 158 F HA -0.233 4.295 4.527 0.000 0.000 0.296 158 F C 2.367 177.918 175.800 -0.415 0.000 1.111 158 F CA -0.030 57.504 58.000 -0.778 0.000 1.224 158 F CB -0.312 38.023 39.000 -1.109 0.000 0.991 158 F HN 0.103 nan 8.300 nan 0.000 0.471 159 L N 0.642 121.873 121.223 0.013 0.000 1.997 159 L HA -0.273 4.067 4.340 0.001 0.000 0.216 159 L C 2.162 179.127 176.870 0.158 0.000 1.074 159 L CA 1.937 56.813 54.840 0.060 0.000 0.763 159 L CB -1.372 40.750 42.059 0.105 0.000 0.890 159 L HN 0.377 nan 8.230 nan 0.000 0.434 160 W N -0.215 121.099 121.300 0.023 0.000 2.318 160 W HA -0.293 4.367 4.660 0.000 0.000 0.313 160 W C 2.304 178.984 176.519 0.268 0.000 1.221 160 W CA 1.839 59.246 57.345 0.104 0.000 1.266 160 W CB -0.924 28.579 29.460 0.071 0.000 1.150 160 W HN 0.202 nan 8.180 nan 0.000 0.496 161 F N 0.528 120.362 119.950 -0.194 0.000 2.134 161 F HA -0.167 4.360 4.527 0.000 0.000 0.299 161 F C 2.363 178.070 175.800 -0.155 0.000 1.097 161 F CA 1.373 59.177 58.000 -0.327 0.000 1.264 161 F CB -1.350 37.626 39.000 -0.039 0.000 1.001 161 F HN -0.092 nan 8.300 nan 0.000 0.479 162 I N -0.453 120.195 120.570 0.129 0.000 2.163 162 I HA -0.265 3.905 4.170 0.001 0.000 0.240 162 I C 2.294 178.428 176.117 0.029 0.000 1.081 162 I CA 1.325 62.647 61.300 0.037 0.000 1.353 162 I CB -0.658 37.300 38.000 -0.069 0.000 1.054 162 I HN 0.110 nan 8.210 nan 0.000 0.407 163 E N 1.055 121.292 120.200 0.062 0.000 2.023 163 E HA -0.208 4.142 4.350 0.001 0.000 0.196 163 E C 2.255 178.887 176.600 0.053 0.000 1.003 163 E CA 1.888 58.337 56.400 0.081 0.000 0.809 163 E CB -0.159 29.627 29.700 0.142 0.000 0.755 163 E HN 0.338 nan 8.360 nan 0.000 0.449 164 S N 1.078 116.797 115.700 0.032 0.000 2.461 164 S HA -0.147 4.324 4.470 0.001 0.000 0.246 164 S C 1.351 175.911 174.600 -0.067 0.000 1.007 164 S CA 0.792 58.976 58.200 -0.028 0.000 0.976 164 S CB -0.211 62.868 63.200 -0.202 0.000 0.763 164 S HN 0.244 nan 8.310 nan 0.000 0.508 165 N N 0.483 119.142 118.700 -0.067 0.000 2.353 165 N HA 0.217 4.958 4.740 0.001 0.000 0.185 165 N C -0.022 175.477 175.510 -0.019 0.000 1.098 165 N CA 0.176 53.186 53.050 -0.067 0.000 0.872 165 N CB 0.241 38.675 38.487 -0.087 0.000 0.970 165 N HN 0.412 nan 8.380 nan 0.000 0.467 166 I N 2.616 123.189 120.570 0.006 0.000 2.352 166 I HA 0.031 4.201 4.170 0.001 0.000 0.290 166 I C 0.974 177.103 176.117 0.021 0.000 1.036 166 I CA -0.394 60.920 61.300 0.024 0.000 1.336 166 I CB 0.664 38.687 38.000 0.038 0.000 1.407 166 I HN 0.069 nan 8.210 nan 0.000 0.497 167 E N 0.000 120.212 120.200 0.019 0.000 2.725 167 E HA 0.000 4.350 4.350 0.001 0.000 0.291 167 E CA 0.000 56.411 56.400 0.018 0.000 0.976 167 E CB 0.000 29.708 29.700 0.014 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440