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 1f33_1_D 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 0.000 174.702 174.700 0.003 0.000 1.109 12 T CA 0.000 62.101 62.100 0.001 0.000 1.349 12 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 13 N N -0.060 118.642 118.700 0.003 0.000 8.315 13 N HA 0.290 5.030 4.740 0.000 0.000 0.058 13 N C -2.208 173.306 175.510 0.007 0.000 0.808 13 N CA -0.369 52.685 53.050 0.007 0.000 1.355 13 N CB 0.298 38.789 38.487 0.007 0.000 1.077 13 N HN 0.523 nan 8.380 nan 0.000 1.424 14 L N 2.555 123.785 121.223 0.012 0.000 2.362 14 L HA 0.653 4.993 4.340 0.000 0.000 0.271 14 L C -0.686 176.199 176.870 0.025 0.000 1.002 14 L CA -0.915 53.931 54.840 0.011 0.000 0.818 14 L CB 1.500 43.563 42.059 0.007 0.000 1.298 14 L HN 0.276 nan 8.230 nan 0.000 0.420 15 L N 1.269 122.504 121.223 0.021 0.000 2.375 15 L HA 0.378 4.718 4.340 0.000 0.000 0.268 15 L C -0.365 176.540 176.870 0.058 0.000 1.058 15 L CA -0.175 54.692 54.840 0.045 0.000 0.803 15 L CB 0.603 42.679 42.059 0.029 0.000 1.212 15 L HN 0.304 nan 8.230 nan 0.000 0.451 16 Y N 0.390 120.688 120.300 -0.004 0.000 2.411 16 Y HA 0.433 4.983 4.550 0.000 0.000 0.333 16 Y C 0.156 176.053 175.900 -0.005 0.000 1.186 16 Y CA 0.490 58.588 58.100 -0.004 0.000 1.381 16 Y CB 0.924 39.382 38.460 -0.004 0.000 1.273 16 Y HN 0.623 nan 8.280 nan 0.000 0.546 17 T N 5.760 119.649 114.554 -1.109 0.000 3.047 17 T HA 0.279 4.629 4.350 0.000 0.000 0.340 17 T C 0.155 174.338 174.700 -0.861 0.000 1.421 17 T CA -0.816 60.799 62.100 -0.808 0.000 1.090 17 T CB 1.057 69.726 68.868 -0.332 0.000 1.292 17 T HN 0.847 nan 8.240 nan 0.000 0.480 18 R N 1.905 122.084 120.500 -0.535 0.000 2.328 18 R HA 0.032 4.373 4.340 0.000 0.000 0.207 18 R C 0.978 177.179 176.300 -0.165 0.000 1.056 18 R CA 0.125 56.076 56.100 -0.249 0.000 1.016 18 R CB -0.120 30.133 30.300 -0.079 0.000 0.872 18 R HN 0.455 nan 8.270 nan 0.000 0.471 19 N N 2.729 121.319 118.700 -0.182 0.000 2.440 19 N HA -0.094 4.646 4.740 0.000 0.000 0.265 19 N C -0.531 174.919 175.510 -0.100 0.000 1.239 19 N CA 0.362 53.344 53.050 -0.114 0.000 0.909 19 N CB 0.793 39.215 38.487 -0.108 0.000 1.066 19 N HN 0.124 nan 8.380 nan 0.000 0.474 20 D N 2.956 123.319 120.400 -0.062 0.000 2.889 20 D HA 0.061 4.701 4.640 0.000 0.000 0.243 20 D C -0.178 176.103 176.300 -0.033 0.000 1.270 20 D CA -0.407 53.568 54.000 -0.042 0.000 0.838 20 D CB -0.311 40.475 40.800 -0.023 0.000 1.040 20 D HN 0.015 nan 8.370 nan 0.000 0.480 21 V N 1.339 121.230 119.914 -0.039 0.000 2.583 21 V HA 0.181 4.301 4.120 0.000 0.000 0.287 21 V C 1.022 177.102 176.094 -0.024 0.000 1.051 21 V CA -0.776 61.506 62.300 -0.030 0.000 1.010 21 V CB 1.148 32.950 31.823 -0.034 0.000 0.988 21 V HN 0.529 nan 8.190 nan 0.000 0.478 22 S N 2.346 118.036 115.700 -0.017 0.000 2.558 22 S HA -0.045 4.425 4.470 0.000 0.000 0.291 22 S C 0.690 175.283 174.600 -0.012 0.000 1.306 22 S CA -0.100 58.093 58.200 -0.011 0.000 1.056 22 S CB 0.228 63.423 63.200 -0.009 0.000 0.836 22 S HN 0.756 nan 8.310 nan 0.000 0.504 23 D N 2.176 122.573 120.400 -0.006 0.000 2.182 23 D HA -0.104 4.536 4.640 0.000 0.000 0.201 23 D C 2.008 178.305 176.300 -0.006 0.000 0.986 23 D CA 1.601 55.598 54.000 -0.004 0.000 0.847 23 D CB -0.319 40.484 40.800 0.004 0.000 0.942 23 D HN 0.602 nan 8.370 nan 0.000 0.467 24 S N 0.071 115.768 115.700 -0.006 0.000 2.351 24 S HA -0.229 4.241 4.470 0.000 0.000 0.220 24 S C 1.819 176.413 174.600 -0.010 0.000 1.035 24 S CA 1.309 59.505 58.200 -0.006 0.000 1.031 24 S CB -0.163 63.034 63.200 -0.006 0.000 0.928 24 S HN 0.236 nan 8.310 nan 0.000 0.433 25 E N 0.519 120.712 120.200 -0.012 0.000 2.106 25 E HA -0.104 4.246 4.350 0.000 0.000 0.192 25 E C 2.345 178.934 176.600 -0.019 0.000 0.984 25 E CA 0.896 57.287 56.400 -0.016 0.000 0.806 25 E CB -0.088 29.601 29.700 -0.018 0.000 0.750 25 E HN 0.511 nan 8.360 nan 0.000 0.458 26 K N 1.066 121.454 120.400 -0.020 0.000 2.020 26 K HA -0.193 4.127 4.320 0.000 0.000 0.212 26 K C 2.177 178.765 176.600 -0.020 0.000 1.050 26 K CA 1.310 57.583 56.287 -0.023 0.000 0.929 26 K CB -0.111 32.374 32.500 -0.025 0.000 0.714 26 K HN -0.029 nan 8.250 nan 0.000 0.443 27 K N 0.232 120.623 120.400 -0.014 0.000 2.063 27 K HA -0.148 4.172 4.320 0.000 0.000 0.208 27 K C 2.233 178.825 176.600 -0.013 0.000 1.048 27 K CA 1.307 57.587 56.287 -0.011 0.000 0.928 27 K CB -0.155 32.341 32.500 -0.007 0.000 0.713 27 K HN 0.171 nan 8.250 nan 0.000 0.442 28 A N 0.717 123.529 122.820 -0.013 0.000 1.877 28 A HA -0.148 4.172 4.320 0.000 0.000 0.216 28 A C 2.238 179.811 177.584 -0.019 0.000 1.186 28 A CA 2.077 54.106 52.037 -0.014 0.000 0.620 28 A CB -0.918 18.073 19.000 -0.014 0.000 0.822 28 A HN 0.268 nan 8.150 nan 0.000 0.443 29 T N -0.281 114.260 114.554 -0.022 0.000 2.708 29 T HA -0.113 4.237 4.350 0.000 0.000 0.266 29 T C 1.871 176.553 174.700 -0.030 0.000 1.037 29 T CA 1.539 63.622 62.100 -0.028 0.000 1.146 29 T CB -0.468 68.382 68.868 -0.031 0.000 0.865 29 T HN 0.134 nan 8.240 nan 0.000 0.435 30 V N 1.442 121.339 119.914 -0.027 0.000 2.392 30 V HA -0.189 3.931 4.120 0.000 0.000 0.249 30 V C 2.520 178.600 176.094 -0.024 0.000 1.059 30 V CA 1.792 64.076 62.300 -0.027 0.000 1.051 30 V CB -0.525 31.285 31.823 -0.022 0.000 0.658 30 V HN 0.551 nan 8.190 nan 0.000 0.455 31 E N -0.364 119.825 120.200 -0.019 0.000 2.072 31 E HA -0.210 4.140 4.350 0.000 0.000 0.190 31 E C 2.178 178.768 176.600 -0.018 0.000 0.982 31 E CA 1.104 57.495 56.400 -0.015 0.000 0.803 31 E CB -0.047 29.647 29.700 -0.011 0.000 0.755 31 E HN 0.444 nan 8.360 nan 0.000 0.453 32 L N 1.117 122.326 121.223 -0.023 0.000 2.017 32 L HA -0.153 4.187 4.340 0.000 0.000 0.208 32 L C 2.097 178.944 176.870 -0.038 0.000 1.073 32 L CA 1.529 56.353 54.840 -0.026 0.000 0.745 32 L CB -0.570 41.471 42.059 -0.029 0.000 0.894 32 L HN 0.189 nan 8.230 nan 0.000 0.432 33 L N -0.418 120.776 121.223 -0.049 0.000 1.994 33 L HA -0.232 4.109 4.340 0.000 0.000 0.208 33 L C 2.398 179.230 176.870 -0.064 0.000 1.071 33 L CA 1.478 56.275 54.840 -0.072 0.000 0.745 33 L CB -0.872 41.145 42.059 -0.070 0.000 0.892 33 L HN 0.368 nan 8.230 nan 0.000 0.431 34 N N 0.032 118.708 118.700 -0.041 0.000 2.272 34 N HA -0.217 4.524 4.740 0.000 0.000 0.185 34 N C 1.921 177.423 175.510 -0.014 0.000 1.014 34 N CA 1.135 54.169 53.050 -0.026 0.000 0.870 34 N CB -0.200 38.278 38.487 -0.016 0.000 0.975 34 N HN 0.298 nan 8.380 nan 0.000 0.433 35 R N 0.714 121.207 120.500 -0.012 0.000 2.075 35 R HA -0.047 4.294 4.340 0.000 0.000 0.232 35 R C 1.894 178.208 176.300 0.023 0.000 1.126 35 R CA 1.073 57.177 56.100 0.006 0.000 0.963 35 R CB 0.168 30.471 30.300 0.003 0.000 0.858 35 R HN 0.175 nan 8.270 nan 0.000 0.435 36 Q N -0.103 119.694 119.800 -0.005 0.000 2.083 36 Q HA -0.088 4.253 4.340 0.000 0.000 0.198 36 Q C 2.258 178.265 176.000 0.012 0.000 0.969 36 Q CA 1.245 57.051 55.803 0.004 0.000 0.838 36 Q CB -0.313 28.331 28.738 -0.157 0.000 0.900 36 Q HN 0.221 nan 8.270 nan 0.000 0.436 37 V N 1.710 121.587 119.914 -0.062 0.000 2.282 37 V HA -0.287 3.834 4.120 0.000 0.000 0.249 37 V C 2.391 178.524 176.094 0.065 0.000 1.057 37 V CA 1.724 64.007 62.300 -0.029 0.000 1.032 37 V CB -0.647 31.154 31.823 -0.037 0.000 0.645 37 V HN 0.279 nan 8.190 nan 0.000 0.447 38 I N -0.578 120.025 120.570 0.054 0.000 2.163 38 I HA -0.347 3.823 4.170 0.000 0.000 0.243 38 I C 2.662 178.829 176.117 0.084 0.000 1.085 38 I CA 2.073 63.409 61.300 0.059 0.000 1.347 38 I CB -0.442 37.582 38.000 0.040 0.000 1.044 38 I HN 0.390 nan 8.210 nan 0.000 0.408 39 Q N 0.480 120.349 119.800 0.116 0.000 2.050 39 Q HA -0.219 4.122 4.340 0.000 0.000 0.202 39 Q C 2.238 178.302 176.000 0.106 0.000 0.980 39 Q CA 1.932 57.799 55.803 0.108 0.000 0.840 39 Q CB -0.039 28.785 28.738 0.143 0.000 0.898 39 Q HN 0.339 nan 8.270 nan 0.000 0.424 40 F N 0.321 120.238 119.950 -0.054 0.000 2.146 40 F HA -0.127 4.400 4.527 0.000 0.000 0.298 40 F C 2.044 177.816 175.800 -0.046 0.000 1.096 40 F CA 0.863 58.828 58.000 -0.059 0.000 1.275 40 F CB -0.279 38.702 39.000 -0.031 0.000 1.008 40 F HN 0.096 nan 8.300 nan 0.000 0.480 41 I N -0.244 120.425 120.570 0.166 0.000 2.208 41 I HA -0.306 3.865 4.170 0.000 0.000 0.245 41 I C 2.170 178.306 176.117 0.032 0.000 1.097 41 I CA 1.835 63.184 61.300 0.083 0.000 1.363 41 I CB -0.462 37.578 38.000 0.066 0.000 1.051 41 I HN 0.082 nan 8.210 nan 0.000 0.413 42 D N 0.928 121.341 120.400 0.023 0.000 2.117 42 D HA -0.182 4.458 4.640 0.000 0.000 0.198 42 D C 2.015 178.284 176.300 -0.051 0.000 0.982 42 D CA 0.943 54.942 54.000 -0.002 0.000 0.828 42 D CB 0.019 40.826 40.800 0.011 0.000 0.967 42 D HN 0.125 nan 8.370 nan 0.000 0.464 43 L N 0.322 121.479 121.223 -0.110 0.000 2.131 43 L HA -0.103 4.238 4.340 0.000 0.000 0.210 43 L C 2.286 179.054 176.870 -0.170 0.000 1.092 43 L CA 2.028 56.738 54.840 -0.215 0.000 0.759 43 L CB -0.799 40.990 42.059 -0.451 0.000 0.903 43 L HN 0.154 nan 8.230 nan 0.000 0.435 44 S N -1.181 114.454 115.700 -0.109 0.000 2.383 44 S HA -0.158 4.312 4.470 0.000 0.000 0.227 44 S C 2.033 176.564 174.600 -0.115 0.000 1.026 44 S CA 1.262 59.415 58.200 -0.079 0.000 0.981 44 S CB -0.900 62.287 63.200 -0.021 0.000 0.818 44 S HN 0.481 nan 8.310 nan 0.000 0.472 45 L N 0.715 121.887 121.223 -0.084 0.000 2.046 45 L HA -0.007 4.333 4.340 0.000 0.000 0.208 45 L C 2.658 179.432 176.870 -0.159 0.000 1.077 45 L CA 1.344 56.131 54.840 -0.087 0.000 0.747 45 L CB -0.615 41.437 42.059 -0.012 0.000 0.896 45 L HN 0.313 nan 8.230 nan 0.000 0.432 46 I N -0.559 119.918 120.570 -0.156 0.000 2.226 46 I HA -0.270 3.900 4.170 0.000 0.000 0.245 46 I C 2.508 178.414 176.117 -0.353 0.000 1.100 46 I CA 1.397 62.533 61.300 -0.274 0.000 1.374 46 I CB -0.476 37.410 38.000 -0.190 0.000 1.057 46 I HN 0.261 nan 8.210 nan 0.000 0.413 47 T N 0.639 115.071 114.554 -0.203 0.000 2.699 47 T HA -0.189 4.161 4.350 0.000 0.000 0.268 47 T C 1.990 176.478 174.700 -0.353 0.000 1.036 47 T CA 1.205 63.209 62.100 -0.161 0.000 1.147 47 T CB -0.109 68.733 68.868 -0.045 0.000 0.862 47 T HN 0.168 nan 8.240 nan 0.000 0.446 48 K N 0.804 120.901 120.400 -0.505 0.000 2.097 48 K HA 0.033 4.353 4.320 0.000 0.000 0.205 48 K C 2.533 178.588 176.600 -0.908 0.000 1.050 48 K CA 0.745 56.476 56.287 -0.926 0.000 0.938 48 K CB -0.331 31.450 32.500 -1.200 0.000 0.718 48 K HN 0.296 nan 8.250 nan 0.000 0.442 49 Q N 0.380 119.887 119.800 -0.488 0.000 2.030 49 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 49 Q C 2.042 177.981 176.000 -0.102 0.000 0.986 49 Q CA 1.899 57.634 55.803 -0.113 0.000 0.843 49 Q CB -0.263 28.392 28.738 -0.138 0.000 0.904 49 Q HN 0.282 nan 8.270 nan 0.000 0.420 50 A N -0.234 122.396 122.820 -0.317 0.000 1.877 50 A HA -0.234 4.087 4.320 0.000 0.000 0.216 50 A C 1.915 179.297 177.584 -0.337 0.000 1.186 50 A CA 1.970 53.785 52.037 -0.370 0.000 0.620 50 A CB -0.978 17.906 19.000 -0.194 0.000 0.822 50 A HN 0.608 nan 8.150 nan 0.000 0.443 51 H N -1.643 117.225 119.070 -0.336 0.000 2.289 51 H HA -0.227 4.329 4.556 0.000 0.000 0.296 51 H C 1.830 177.218 175.328 0.100 0.000 1.091 51 H CA 2.529 58.432 56.048 -0.242 0.000 1.274 51 H CB -0.271 29.185 29.762 -0.510 0.000 1.364 51 H HN 0.609 nan 8.280 nan 0.000 0.490 52 W N 0.617 121.926 121.300 0.014 0.000 2.388 52 W HA -0.005 4.655 4.660 0.000 0.000 0.294 52 W C 1.091 177.636 176.519 0.043 0.000 1.212 52 W CA 0.746 58.105 57.345 0.023 0.000 1.271 52 W CB -0.518 28.996 29.460 0.091 0.000 1.126 52 W HN 0.381 nan 8.180 nan 0.000 0.535 53 N N 0.282 119.147 118.700 0.276 0.000 2.251 53 N HA 0.064 4.805 4.740 0.000 0.000 0.217 53 N C 0.420 176.101 175.510 0.285 0.000 1.124 53 N CA 0.170 53.391 53.050 0.286 0.000 0.843 53 N CB 0.028 38.724 38.487 0.348 0.000 1.024 53 N HN 0.206 nan 8.380 nan 0.000 0.501 54 M N -0.360 119.321 119.600 0.135 0.000 2.359 54 M HA 0.514 4.994 4.480 0.000 0.000 0.322 54 M C -0.344 176.107 176.300 0.251 0.000 1.166 54 M CA -0.246 55.192 55.300 0.230 0.000 1.067 54 M CB 1.488 34.167 32.600 0.132 0.000 1.523 54 M HN -0.242 nan 8.290 nan 0.000 0.467 55 R N 0.321 120.954 120.500 0.222 0.000 2.680 55 R HA 0.825 5.166 4.340 0.000 0.000 0.269 55 R C -0.704 175.654 176.300 0.097 0.000 1.026 55 R CA -0.218 55.895 56.100 0.022 0.000 0.889 55 R CB 2.406 32.670 30.300 -0.061 0.000 1.241 55 R HN 1.172 nan 8.270 nan 0.000 0.463 56 G N 0.457 109.283 108.800 0.044 0.000 2.362 56 G HA2 0.215 4.175 3.960 0.000 0.000 0.517 56 G HA3 0.215 4.175 3.960 0.000 0.000 0.517 56 G C -1.160 173.799 174.900 0.099 0.000 1.256 56 G CA -0.584 44.556 45.100 0.066 0.000 1.027 56 G HN 0.767 nan 8.290 nan 0.000 0.491 57 A N -0.146 122.715 122.820 0.069 0.000 2.567 57 A HA 0.473 4.793 4.320 0.000 0.000 0.240 57 A C 1.305 178.930 177.584 0.068 0.000 1.053 57 A CA 1.787 53.858 52.037 0.057 0.000 0.755 57 A CB -0.273 18.747 19.000 0.034 0.000 0.978 57 A HN 2.593 nan 8.150 nan 0.000 0.507 58 N N 0.219 118.951 118.700 0.053 0.000 2.754 58 N HA -0.238 4.503 4.740 0.000 0.000 0.248 58 N C -0.043 175.481 175.510 0.023 0.000 1.093 58 N CA 1.415 54.475 53.050 0.016 0.000 0.699 58 N CB -1.860 36.615 38.487 -0.020 0.000 1.016 58 N HN 0.793 nan 8.380 nan 0.000 0.552 59 F N 0.477 120.408 119.950 -0.031 0.000 2.039 59 F HA -0.030 4.497 4.527 0.000 0.000 0.294 59 F C 2.095 177.880 175.800 -0.025 0.000 1.130 59 F CA 1.668 59.647 58.000 -0.035 0.000 1.189 59 F CB -0.559 38.406 39.000 -0.058 0.000 0.983 59 F HN 0.178 nan 8.300 nan 0.000 0.471 60 I N 1.327 121.634 120.570 -0.439 0.000 2.151 60 I HA -0.249 3.921 4.170 0.000 0.000 0.243 60 I C 2.413 178.329 176.117 -0.335 0.000 1.080 60 I CA 1.821 62.822 61.300 -0.498 0.000 1.339 60 I CB -1.206 36.746 38.000 -0.080 0.000 1.039 60 I HN 0.296 nan 8.210 nan 0.000 0.409 61 A N -0.698 121.988 122.820 -0.223 0.000 1.898 61 A HA -0.129 4.191 4.320 0.000 0.000 0.216 61 A C 2.391 179.822 177.584 -0.255 0.000 1.181 61 A CA 2.020 53.935 52.037 -0.204 0.000 0.620 61 A CB -1.177 17.722 19.000 -0.167 0.000 0.819 61 A HN 0.321 nan 8.150 nan 0.000 0.442 62 V N -0.550 119.210 119.914 -0.257 0.000 2.358 62 V HA -0.250 3.870 4.120 0.000 0.000 0.246 62 V C 2.449 178.371 176.094 -0.286 0.000 1.047 62 V CA 2.425 64.570 62.300 -0.259 0.000 1.035 62 V CB -0.974 30.747 31.823 -0.171 0.000 0.658 62 V HN 0.849 nan 8.190 nan 0.000 0.452 63 H N 0.919 119.701 119.070 -0.480 0.000 2.289 63 H HA -0.208 4.349 4.556 0.000 0.000 0.296 63 H C 2.267 177.481 175.328 -0.189 0.000 1.091 63 H CA 2.520 58.294 56.048 -0.456 0.000 1.274 63 H CB -0.024 29.144 29.762 -0.990 0.000 1.364 63 H HN 0.541 nan 8.280 nan 0.000 0.490 64 E N -0.212 119.825 120.200 -0.273 0.000 2.072 64 E HA -0.171 4.179 4.350 0.000 0.000 0.190 64 E C 2.434 178.817 176.600 -0.362 0.000 0.982 64 E CA 0.951 57.189 56.400 -0.270 0.000 0.803 64 E CB -0.153 29.446 29.700 -0.168 0.000 0.755 64 E HN 0.545 nan 8.360 nan 0.000 0.453 65 M N 1.064 120.416 119.600 -0.413 0.000 2.082 65 M HA -0.223 4.257 4.480 0.000 0.000 0.258 65 M C 2.125 177.828 176.300 -0.995 0.000 1.069 65 M CA 1.592 56.526 55.300 -0.610 0.000 1.102 65 M CB -0.089 32.162 32.600 -0.581 0.000 1.336 65 M HN 0.108 nan 8.290 nan 0.000 0.404 66 L N 0.070 120.800 121.223 -0.821 0.000 2.079 66 L HA -0.256 4.084 4.340 0.000 0.000 0.210 66 L C 2.120 178.607 176.870 -0.638 0.000 1.081 66 L CA 1.781 56.159 54.840 -0.770 0.000 0.752 66 L CB -0.957 40.849 42.059 -0.421 0.000 0.896 66 L HN 0.410 nan 8.230 nan 0.000 0.433 67 D N 0.013 120.022 120.400 -0.651 0.000 2.144 67 D HA -0.153 4.487 4.640 0.000 0.000 0.199 67 D C 2.154 178.228 176.300 -0.378 0.000 0.984 67 D CA 1.364 54.994 54.000 -0.617 0.000 0.834 67 D CB -0.050 40.404 40.800 -0.576 0.000 0.955 67 D HN 0.223 nan 8.370 nan 0.000 0.465 68 G N -0.649 107.931 108.800 -0.366 0.000 2.418 68 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 68 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 68 G C 1.612 176.439 174.900 -0.121 0.000 1.158 68 G CA 0.413 45.384 45.100 -0.214 0.000 0.771 68 G HN 0.368 nan 8.290 nan 0.000 0.545 69 F N 0.440 120.128 119.950 -0.436 0.000 2.095 69 F HA -0.111 4.417 4.527 0.000 0.000 0.298 69 F C 2.997 178.668 175.800 -0.216 0.000 1.104 69 F CA 0.891 58.527 58.000 -0.607 0.000 1.232 69 F CB -0.118 38.506 39.000 -0.627 0.000 0.987 69 F HN 0.030 nan 8.300 nan 0.000 0.475 70 R N 0.983 121.476 120.500 -0.012 0.000 2.096 70 R HA -0.165 4.175 4.340 0.000 0.000 0.240 70 R C 1.948 178.252 176.300 0.007 0.000 1.139 70 R CA 2.213 58.290 56.100 -0.037 0.000 0.952 70 R CB -1.049 29.143 30.300 -0.179 0.000 0.854 70 R HN 0.183 nan 8.270 nan 0.000 0.436 71 T N 0.867 115.412 114.554 -0.015 0.000 2.684 71 T HA -0.119 4.231 4.350 0.000 0.000 0.267 71 T C 1.845 176.586 174.700 0.069 0.000 1.036 71 T CA 1.696 63.802 62.100 0.011 0.000 1.148 71 T CB -0.342 68.521 68.868 -0.009 0.000 0.863 71 T HN 0.465 nan 8.240 nan 0.000 0.436 72 A N 1.214 124.121 122.820 0.144 0.000 1.902 72 A HA -0.003 4.318 4.320 0.000 0.000 0.217 72 A C 2.204 179.980 177.584 0.320 0.000 1.181 72 A CA 1.104 53.284 52.037 0.238 0.000 0.623 72 A CB -0.824 18.479 19.000 0.504 0.000 0.818 72 A HN 0.323 nan 8.150 nan 0.000 0.443 73 L N -0.032 121.404 121.223 0.355 0.000 2.013 73 L HA -0.187 4.153 4.340 0.000 0.000 0.212 73 L C 2.434 179.494 176.870 0.315 0.000 1.073 73 L CA 1.670 56.735 54.840 0.375 0.000 0.753 73 L CB -0.818 41.359 42.059 0.196 0.000 0.890 73 L HN 0.426 nan 8.230 nan 0.000 0.432 74 I N -0.717 119.954 120.570 0.169 0.000 2.208 74 I HA -0.316 3.854 4.170 0.000 0.000 0.245 74 I C 2.051 178.209 176.117 0.068 0.000 1.097 74 I CA 1.243 62.606 61.300 0.105 0.000 1.363 74 I CB -0.362 37.669 38.000 0.052 0.000 1.051 74 I HN 0.312 nan 8.210 nan 0.000 0.413 75 D N -0.242 120.172 120.400 0.024 0.000 2.117 75 D HA -0.180 4.461 4.640 0.000 0.000 0.198 75 D C 2.109 178.362 176.300 -0.077 0.000 0.982 75 D CA 1.271 55.233 54.000 -0.064 0.000 0.828 75 D CB -0.385 40.327 40.800 -0.147 0.000 0.967 75 D HN 0.415 nan 8.370 nan 0.000 0.464 76 H N 0.764 119.864 119.070 0.051 0.000 2.321 76 H HA -0.045 4.511 4.556 0.000 0.000 0.300 76 H C 2.416 177.658 175.328 -0.143 0.000 1.087 76 H CA 0.494 56.526 56.048 -0.027 0.000 1.319 76 H CB -0.549 29.247 29.762 0.056 0.000 1.379 76 H HN 0.151 nan 8.280 nan 0.000 0.501 77 L N 1.042 122.290 121.223 0.041 0.000 1.990 77 L HA -0.233 4.108 4.340 0.000 0.000 0.213 77 L C 1.813 178.650 176.870 -0.056 0.000 1.072 77 L CA 1.965 56.767 54.840 -0.064 0.000 0.755 77 L CB -0.250 41.866 42.059 0.095 0.000 0.889 77 L HN 0.078 nan 8.230 nan 0.000 0.432 78 D N -0.523 119.868 120.400 -0.016 0.000 2.149 78 D HA -0.167 4.473 4.640 0.000 0.000 0.198 78 D C 2.144 178.421 176.300 -0.039 0.000 0.990 78 D CA 1.792 55.778 54.000 -0.023 0.000 0.839 78 D CB -0.285 40.507 40.800 -0.015 0.000 0.948 78 D HN 0.418 nan 8.370 nan 0.000 0.460 79 T N 0.603 115.131 114.554 -0.044 0.000 2.746 79 T HA -0.118 4.232 4.350 0.000 0.000 0.267 79 T C 2.113 176.775 174.700 -0.063 0.000 1.039 79 T CA 1.005 63.078 62.100 -0.045 0.000 1.142 79 T CB -0.142 68.708 68.868 -0.030 0.000 0.866 79 T HN 0.175 nan 8.240 nan 0.000 0.444 80 M N 0.935 120.476 119.600 -0.099 0.000 2.117 80 M HA -0.019 4.462 4.480 0.000 0.000 0.262 80 M C 2.878 179.125 176.300 -0.088 0.000 1.065 80 M CA 1.513 56.740 55.300 -0.122 0.000 1.114 80 M CB -0.535 31.936 32.600 -0.215 0.000 1.361 80 M HN 0.297 nan 8.290 nan 0.000 0.408 81 A N 0.617 123.392 122.820 -0.075 0.000 1.883 81 A HA -0.194 4.126 4.320 0.000 0.000 0.217 81 A C 1.940 179.500 177.584 -0.041 0.000 1.186 81 A CA 1.871 53.878 52.037 -0.051 0.000 0.624 81 A CB -0.749 18.229 19.000 -0.036 0.000 0.822 81 A HN 0.551 nan 8.150 nan 0.000 0.444 82 E N -1.095 119.081 120.200 -0.040 0.000 2.110 82 E HA -0.218 4.133 4.350 0.000 0.000 0.193 82 E C 2.274 178.852 176.600 -0.037 0.000 0.988 82 E CA 1.172 57.552 56.400 -0.034 0.000 0.804 82 E CB -0.126 29.555 29.700 -0.031 0.000 0.745 82 E HN 0.449 nan 8.360 nan 0.000 0.458 83 R N 1.306 121.780 120.500 -0.044 0.000 2.081 83 R HA -0.077 4.263 4.340 0.000 0.000 0.235 83 R C 1.985 178.258 176.300 -0.044 0.000 1.131 83 R CA 1.625 57.698 56.100 -0.045 0.000 0.960 83 R CB -0.721 29.548 30.300 -0.051 0.000 0.856 83 R HN 0.146 nan 8.270 nan 0.000 0.436 84 A N -0.265 122.528 122.820 -0.045 0.000 1.865 84 A HA -0.113 4.208 4.320 0.000 0.000 0.217 84 A C 2.323 179.887 177.584 -0.034 0.000 1.191 84 A CA 1.888 53.902 52.037 -0.039 0.000 0.623 84 A CB -0.852 18.125 19.000 -0.038 0.000 0.826 84 A HN 0.174 nan 8.150 nan 0.000 0.444 85 V N -0.126 119.769 119.914 -0.032 0.000 2.490 85 V HA -0.316 3.805 4.120 0.000 0.000 0.250 85 V C 2.591 178.664 176.094 -0.035 0.000 1.061 85 V CA 2.241 64.524 62.300 -0.028 0.000 1.064 85 V CB -0.940 30.870 31.823 -0.023 0.000 0.670 85 V HN 0.640 nan 8.190 nan 0.000 0.461 86 Q N -0.439 119.338 119.800 -0.039 0.000 2.170 86 Q HA -0.068 4.272 4.340 0.000 0.000 0.203 86 Q C 1.917 177.883 176.000 -0.056 0.000 0.976 86 Q CA 1.231 57.006 55.803 -0.046 0.000 0.858 86 Q CB -0.130 28.582 28.738 -0.043 0.000 0.907 86 Q HN 0.548 nan 8.270 nan 0.000 0.433 87 L N -0.882 120.312 121.223 -0.050 0.000 2.627 87 L HA 0.154 4.494 4.340 0.000 0.000 0.233 87 L C 0.994 177.833 176.870 -0.051 0.000 1.144 87 L CA 0.383 55.192 54.840 -0.052 0.000 0.892 87 L CB -0.051 41.982 42.059 -0.042 0.000 1.039 87 L HN 0.434 nan 8.230 nan 0.000 0.442 88 G N -0.479 108.292 108.800 -0.049 0.000 2.175 88 G HA2 -0.220 3.741 3.960 0.000 0.000 0.244 88 G HA3 -0.220 3.741 3.960 0.000 0.000 0.244 88 G C 0.553 175.441 174.900 -0.021 0.000 0.982 88 G CA -0.157 44.920 45.100 -0.038 0.000 0.641 88 G HN 0.510 nan 8.290 nan 0.000 0.527 89 G N -1.266 107.521 108.800 -0.022 0.000 2.525 89 G HA2 0.623 4.583 3.960 0.000 0.000 0.287 89 G HA3 0.623 4.583 3.960 0.000 0.000 0.287 89 G C -0.392 174.500 174.900 -0.012 0.000 1.350 89 G CA 0.091 45.182 45.100 -0.016 0.000 1.039 89 G HN 0.983 nan 8.290 nan 0.000 0.513 90 V N 0.509 120.417 119.914 -0.010 0.000 2.407 90 V HA 0.587 4.707 4.120 0.000 0.000 0.291 90 V C 0.536 176.624 176.094 -0.009 0.000 1.018 90 V CA -0.806 61.490 62.300 -0.007 0.000 0.842 90 V CB 0.988 32.810 31.823 -0.002 0.000 0.996 90 V HN 1.037 nan 8.190 nan 0.000 0.426 91 A N 6.449 129.263 122.820 -0.011 0.000 2.440 91 A HA 0.697 5.017 4.320 0.000 0.000 0.251 91 A C -0.433 177.148 177.584 -0.005 0.000 1.089 91 A CA -0.050 51.980 52.037 -0.013 0.000 0.779 91 A CB 0.059 19.049 19.000 -0.016 0.000 1.022 91 A HN 0.816 nan 8.150 nan 0.000 0.492 92 L N 2.982 124.203 121.223 -0.004 0.000 2.294 92 L HA 0.586 4.926 4.340 0.000 0.000 0.283 92 L C 0.974 177.849 176.870 0.008 0.000 1.015 92 L CA -0.105 54.737 54.840 0.003 0.000 0.831 92 L CB 1.846 43.908 42.059 0.005 0.000 1.217 92 L HN 0.875 nan 8.230 nan 0.000 0.420 93 G N 0.533 109.340 108.800 0.012 0.000 4.165 93 G HA2 0.073 4.033 3.960 0.000 0.000 0.287 93 G HA3 0.073 4.033 3.960 0.000 0.000 0.287 93 G C 0.383 175.296 174.900 0.022 0.000 1.019 93 G CA 0.021 45.132 45.100 0.018 0.000 0.806 93 G HN 0.510 nan 8.290 nan 0.000 0.447 94 T N -2.608 111.958 114.554 0.020 0.000 2.898 94 T HA 0.277 4.627 4.350 0.000 0.000 0.301 94 T C 1.544 176.259 174.700 0.026 0.000 1.049 94 T CA 0.687 62.800 62.100 0.022 0.000 1.095 94 T CB 1.809 70.688 68.868 0.019 0.000 0.976 94 T HN -0.052 nan 8.240 nan 0.000 0.539 95 T N 1.195 115.766 114.554 0.029 0.000 2.699 95 T HA -0.209 4.141 4.350 0.000 0.000 0.268 95 T C 2.056 176.774 174.700 0.030 0.000 1.036 95 T CA 2.036 64.155 62.100 0.032 0.000 1.147 95 T CB -0.540 68.350 68.868 0.035 0.000 0.862 95 T HN 0.751 nan 8.240 nan 0.000 0.446 96 Q N 0.545 120.361 119.800 0.026 0.000 2.061 96 Q HA -0.056 4.284 4.340 0.000 0.000 0.204 96 Q C 2.475 178.488 176.000 0.023 0.000 0.984 96 Q CA 1.401 57.218 55.803 0.024 0.000 0.846 96 Q CB -1.298 27.452 28.738 0.020 0.000 0.902 96 Q HN 0.513 nan 8.270 nan 0.000 0.421 97 V N 1.799 121.726 119.914 0.021 0.000 2.343 97 V HA -0.224 3.897 4.120 0.000 0.000 0.247 97 V C 2.535 178.643 176.094 0.023 0.000 1.051 97 V CA 1.280 63.592 62.300 0.020 0.000 1.036 97 V CB -0.520 31.314 31.823 0.018 0.000 0.654 97 V HN 0.233 nan 8.190 nan 0.000 0.451 98 I N 0.822 121.409 120.570 0.027 0.000 2.127 98 I HA -0.264 3.907 4.170 0.000 0.000 0.241 98 I C 2.488 178.624 176.117 0.031 0.000 1.075 98 I CA 1.917 63.235 61.300 0.031 0.000 1.334 98 I CB -1.676 36.344 38.000 0.034 0.000 1.040 98 I HN 0.483 nan 8.210 nan 0.000 0.405 99 N N 1.150 119.869 118.700 0.032 0.000 2.149 99 N HA -0.206 4.534 4.740 0.000 0.000 0.188 99 N C 1.940 177.467 175.510 0.029 0.000 1.019 99 N CA 2.264 55.334 53.050 0.033 0.000 0.857 99 N CB 0.139 38.647 38.487 0.034 0.000 0.997 99 N HN 0.467 nan 8.380 nan 0.000 0.426 100 S N -0.698 115.017 115.700 0.025 0.000 2.446 100 S HA 0.094 4.564 4.470 0.000 0.000 0.225 100 S C 1.461 176.073 174.600 0.021 0.000 1.016 100 S CA 0.395 58.608 58.200 0.022 0.000 0.943 100 S CB 0.119 63.330 63.200 0.019 0.000 0.786 100 S HN 0.281 nan 8.310 nan 0.000 0.508 101 K N 1.024 121.437 120.400 0.022 0.000 2.374 101 K HA 0.176 4.497 4.320 0.000 0.000 0.202 101 K C 0.342 176.955 176.600 0.023 0.000 1.040 101 K CA 0.032 56.331 56.287 0.020 0.000 1.085 101 K CB 0.744 33.255 32.500 0.018 0.000 0.873 101 K HN 0.350 nan 8.250 nan 0.000 0.539 102 T N 3.100 117.669 114.554 0.026 0.000 2.928 102 T HA 0.079 4.430 4.350 0.000 0.000 0.305 102 T C -1.573 173.142 174.700 0.025 0.000 1.035 102 T CA -1.176 60.941 62.100 0.028 0.000 1.145 102 T CB 0.788 69.674 68.868 0.031 0.000 0.963 102 T HN 0.038 nan 8.240 nan 0.000 0.545 103 P HA 0.225 nan 4.420 nan 0.000 0.255 103 P C -0.164 177.149 177.300 0.021 0.000 1.248 103 P CA 0.037 63.149 63.100 0.019 0.000 0.807 103 P CB 0.199 31.909 31.700 0.016 0.000 1.150 104 L N 0.673 121.911 121.223 0.025 0.000 2.289 104 L HA 0.348 4.688 4.340 0.000 0.000 0.285 104 L C 0.872 177.772 176.870 0.050 0.000 1.049 104 L CA -0.963 53.898 54.840 0.035 0.000 0.804 104 L CB 1.288 43.367 42.059 0.032 0.000 1.195 104 L HN -0.139 nan 8.230 nan 0.000 0.428 105 K N 2.466 122.898 120.400 0.052 0.000 2.451 105 K HA 0.020 4.340 4.320 0.000 0.000 0.280 105 K C 0.366 177.010 176.600 0.073 0.000 1.020 105 K CA -0.093 56.223 56.287 0.048 0.000 1.008 105 K CB 0.723 33.242 32.500 0.032 0.000 0.917 105 K HN 0.589 nan 8.250 nan 0.000 0.478 106 S N 3.744 119.483 115.700 0.065 0.000 2.642 106 S HA -0.177 4.293 4.470 0.000 0.000 0.308 106 S C -0.626 174.039 174.600 0.109 0.000 1.255 106 S CA -0.109 58.145 58.200 0.089 0.000 1.057 106 S CB -0.034 63.203 63.200 0.061 0.000 0.785 106 S HN 0.469 nan 8.310 nan 0.000 0.500 107 Y N 7.204 127.530 120.300 0.044 0.000 2.335 107 Y HA 0.355 4.905 4.550 0.000 0.000 0.331 107 Y C -1.633 174.294 175.900 0.046 0.000 1.094 107 Y CA -1.981 56.151 58.100 0.053 0.000 1.253 107 Y CB 0.628 39.134 38.460 0.077 0.000 1.203 107 Y HN 0.545 nan 8.280 nan 0.000 0.508 108 P HA -0.023 nan 4.420 nan 0.000 0.263 108 P C -0.224 177.060 177.300 -0.026 0.000 1.195 108 P CA 0.495 63.465 63.100 -0.217 0.000 0.762 108 P CB 0.775 32.255 31.700 -0.367 0.000 0.799 109 L N 2.284 123.530 121.223 0.038 0.000 2.653 109 L HA 0.115 4.455 4.340 0.000 0.000 0.231 109 L C 1.146 178.023 176.870 0.012 0.000 1.153 109 L CA 0.287 55.184 54.840 0.095 0.000 0.933 109 L CB -0.405 41.717 42.059 0.105 0.000 1.175 109 L HN 0.405 nan 8.230 nan 0.000 0.473 110 D N 0.303 120.658 120.400 -0.076 0.000 2.527 110 D HA 0.093 4.733 4.640 0.000 0.000 0.224 110 D C 0.548 176.694 176.300 -0.257 0.000 1.217 110 D CA -0.189 53.741 54.000 -0.117 0.000 0.819 110 D CB 0.196 40.972 40.800 -0.040 0.000 1.061 110 D HN 0.361 nan 8.370 nan 0.000 0.515 111 I N -2.354 118.001 120.570 -0.359 0.000 2.783 111 I HA 0.433 4.603 4.170 0.000 0.000 0.312 111 I C 0.378 176.154 176.117 -0.570 0.000 0.988 111 I CA -0.651 60.408 61.300 -0.402 0.000 1.182 111 I CB 1.434 39.155 38.000 -0.466 0.000 1.368 111 I HN -0.229 nan 8.210 nan 0.000 0.511 112 H N 1.003 120.073 119.070 -0.000 0.000 2.636 112 H HA 0.143 4.700 4.556 0.000 0.000 0.202 112 H C 0.035 175.500 175.328 0.229 0.000 0.870 112 H CA -0.235 55.933 56.048 0.201 0.000 0.943 112 H CB -0.010 29.823 29.762 0.118 0.000 1.259 112 H HN 0.696 nan 8.280 nan 0.000 0.440 113 N N 1.774 120.603 118.700 0.215 0.000 2.356 113 N HA -0.071 4.669 4.740 0.000 0.000 0.252 113 N C 1.465 177.113 175.510 0.230 0.000 1.241 113 N CA 0.242 53.394 53.050 0.170 0.000 0.861 113 N CB 1.084 39.622 38.487 0.085 0.000 1.075 113 N HN -0.140 nan 8.380 nan 0.000 0.461 114 V N 2.422 122.466 119.914 0.216 0.000 2.287 114 V HA -0.285 3.835 4.120 0.000 0.000 0.248 114 V C 2.218 178.412 176.094 0.167 0.000 1.053 114 V CA 1.657 64.086 62.300 0.216 0.000 1.027 114 V CB -0.648 31.267 31.823 0.153 0.000 0.646 114 V HN 0.739 nan 8.190 nan 0.000 0.447 115 Q N -0.386 119.478 119.800 0.106 0.000 2.135 115 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 115 Q C 2.051 178.091 176.000 0.066 0.000 0.981 115 Q CA 1.662 57.508 55.803 0.072 0.000 0.856 115 Q CB -0.573 28.192 28.738 0.046 0.000 0.902 115 Q HN 0.661 nan 8.270 nan 0.000 0.425 116 D N -0.255 120.172 120.400 0.044 0.000 2.097 116 D HA -0.140 4.500 4.640 0.000 0.000 0.195 116 D C 1.890 178.185 176.300 -0.008 0.000 0.989 116 D CA 0.987 54.970 54.000 -0.029 0.000 0.827 116 D CB -0.274 40.454 40.800 -0.119 0.000 0.966 116 D HN 0.365 nan 8.370 nan 0.000 0.456 117 H N -0.062 119.066 119.070 0.095 0.000 2.353 117 H HA -0.068 4.488 4.556 0.000 0.000 0.300 117 H C 2.162 177.580 175.328 0.151 0.000 1.090 117 H CA 0.532 56.686 56.048 0.177 0.000 1.327 117 H CB -0.178 29.700 29.762 0.194 0.000 1.383 117 H HN 0.078 nan 8.280 nan 0.000 0.508 118 L N 1.388 122.740 121.223 0.215 0.000 2.042 118 L HA -0.175 4.165 4.340 0.000 0.000 0.210 118 L C 2.275 179.210 176.870 0.109 0.000 1.076 118 L CA 1.661 56.576 54.840 0.124 0.000 0.749 118 L CB -0.531 41.573 42.059 0.075 0.000 0.893 118 L HN 0.133 nan 8.230 nan 0.000 0.432 119 K N -1.124 119.331 120.400 0.091 0.000 2.057 119 K HA -0.119 4.201 4.320 0.000 0.000 0.206 119 K C 1.941 178.594 176.600 0.088 0.000 1.050 119 K CA 0.896 57.225 56.287 0.070 0.000 0.935 119 K CB -0.063 32.459 32.500 0.036 0.000 0.715 119 K HN 0.196 nan 8.250 nan 0.000 0.439 120 E N 1.101 121.359 120.200 0.097 0.000 2.077 120 E HA -0.152 4.199 4.350 0.000 0.000 0.193 120 E C 2.102 178.867 176.600 0.275 0.000 0.989 120 E CA 1.030 57.498 56.400 0.114 0.000 0.800 120 E CB -0.173 29.515 29.700 -0.021 0.000 0.746 120 E HN 0.295 nan 8.360 nan 0.000 0.452 121 L N 0.405 121.824 121.223 0.326 0.000 2.056 121 L HA -0.137 4.203 4.340 0.000 0.000 0.207 121 L C 2.568 179.600 176.870 0.270 0.000 1.078 121 L CA 1.040 56.075 54.840 0.324 0.000 0.749 121 L CB -0.571 41.600 42.059 0.187 0.000 0.901 121 L HN 0.054 nan 8.230 nan 0.000 0.433 122 A N 0.222 123.137 122.820 0.159 0.000 1.892 122 A HA -0.283 4.037 4.320 0.000 0.000 0.218 122 A C 1.923 179.606 177.584 0.165 0.000 1.188 122 A CA 2.286 54.404 52.037 0.134 0.000 0.631 122 A CB -0.659 18.398 19.000 0.095 0.000 0.822 122 A HN 0.380 nan 8.150 nan 0.000 0.447 123 D N -0.543 119.942 120.400 0.143 0.000 2.092 123 D HA -0.146 4.494 4.640 0.000 0.000 0.193 123 D C 2.222 178.598 176.300 0.126 0.000 0.994 123 D CA 1.277 55.346 54.000 0.114 0.000 0.828 123 D CB -0.346 40.506 40.800 0.085 0.000 0.963 123 D HN 0.300 nan 8.370 nan 0.000 0.450 124 R N -0.020 120.581 120.500 0.170 0.000 2.081 124 R HA -0.120 4.220 4.340 0.000 0.000 0.235 124 R C 2.415 178.758 176.300 0.071 0.000 1.131 124 R CA 0.750 56.924 56.100 0.124 0.000 0.960 124 R CB -1.218 29.179 30.300 0.162 0.000 0.856 124 R HN 0.371 nan 8.270 nan 0.000 0.436 125 Y N 1.292 121.601 120.300 0.014 0.000 2.224 125 Y HA -0.148 4.402 4.550 0.000 0.000 0.289 125 Y C 2.591 178.469 175.900 -0.036 0.000 1.146 125 Y CA 1.294 59.377 58.100 -0.027 0.000 1.182 125 Y CB -0.621 37.843 38.460 0.005 0.000 0.983 125 Y HN 0.130 nan 8.280 nan 0.000 0.524 126 A N 0.140 123.047 122.820 0.144 0.000 1.883 126 A HA -0.192 4.129 4.320 0.000 0.000 0.217 126 A C 2.282 179.880 177.584 0.024 0.000 1.186 126 A CA 1.880 53.963 52.037 0.075 0.000 0.624 126 A CB -1.077 17.969 19.000 0.076 0.000 0.822 126 A HN 0.469 nan 8.150 nan 0.000 0.444 127 I N -0.411 120.169 120.570 0.017 0.000 2.127 127 I HA -0.244 3.926 4.170 0.000 0.000 0.241 127 I C 2.358 178.453 176.117 -0.037 0.000 1.075 127 I CA 1.480 62.777 61.300 -0.005 0.000 1.334 127 I CB -0.382 37.618 38.000 0.001 0.000 1.040 127 I HN 0.174 nan 8.210 nan 0.000 0.405 128 V N 0.896 120.754 119.914 -0.094 0.000 2.358 128 V HA -0.245 3.875 4.120 0.000 0.000 0.246 128 V C 2.679 178.697 176.094 -0.126 0.000 1.047 128 V CA 1.820 64.029 62.300 -0.152 0.000 1.035 128 V CB -1.047 30.558 31.823 -0.363 0.000 0.658 128 V HN 0.479 nan 8.190 nan 0.000 0.452 129 A N 0.769 123.518 122.820 -0.119 0.000 1.858 129 A HA -0.239 4.082 4.320 0.000 0.000 0.216 129 A C 2.094 179.651 177.584 -0.045 0.000 1.190 129 A CA 2.145 54.131 52.037 -0.085 0.000 0.617 129 A CB -0.723 18.250 19.000 -0.045 0.000 0.827 129 A HN 0.582 nan 8.150 nan 0.000 0.443 130 N N 0.150 118.835 118.700 -0.025 0.000 2.166 130 N HA -0.150 4.590 4.740 0.000 0.000 0.186 130 N C 1.490 176.993 175.510 -0.012 0.000 1.019 130 N CA 1.536 54.577 53.050 -0.015 0.000 0.856 130 N CB -0.447 38.038 38.487 -0.005 0.000 0.993 130 N HN 0.610 nan 8.380 nan 0.000 0.426 131 D N 0.909 121.304 120.400 -0.008 0.000 2.077 131 D HA -0.090 4.550 4.640 0.000 0.000 0.196 131 D C 1.948 178.255 176.300 0.012 0.000 0.986 131 D CA 0.566 54.568 54.000 0.004 0.000 0.829 131 D CB -0.384 40.423 40.800 0.011 0.000 0.983 131 D HN -0.024 nan 8.370 nan 0.000 0.453 132 V N 0.730 120.662 119.914 0.030 0.000 2.392 132 V HA -0.202 3.919 4.120 0.000 0.000 0.249 132 V C 2.675 178.769 176.094 -0.000 0.000 1.059 132 V CA 2.308 64.636 62.300 0.045 0.000 1.051 132 V CB -0.479 31.425 31.823 0.135 0.000 0.658 132 V HN 0.185 nan 8.190 nan 0.000 0.455 133 R N -0.274 120.216 120.500 -0.017 0.000 2.105 133 R HA -0.196 4.144 4.340 0.000 0.000 0.239 133 R C 2.342 178.626 176.300 -0.026 0.000 1.135 133 R CA 2.067 58.148 56.100 -0.032 0.000 0.967 133 R CB -0.183 30.094 30.300 -0.038 0.000 0.861 133 R HN 0.502 nan 8.270 nan 0.000 0.442 134 K N -0.476 119.914 120.400 -0.018 0.000 2.155 134 K HA 0.033 4.353 4.320 0.000 0.000 0.203 134 K C 1.963 178.553 176.600 -0.016 0.000 1.052 134 K CA 0.988 57.265 56.287 -0.016 0.000 0.948 134 K CB 0.011 32.504 32.500 -0.011 0.000 0.728 134 K HN 0.195 nan 8.250 nan 0.000 0.448 135 A N 1.452 124.263 122.820 -0.014 0.000 2.024 135 A HA -0.169 4.152 4.320 0.000 0.000 0.220 135 A C 2.021 179.590 177.584 -0.026 0.000 1.164 135 A CA 1.239 53.266 52.037 -0.017 0.000 0.643 135 A CB -0.707 18.284 19.000 -0.015 0.000 0.806 135 A HN 0.191 nan 8.150 nan 0.000 0.451 136 I N -0.400 120.152 120.570 -0.029 0.000 2.127 136 I HA -0.259 3.912 4.170 0.000 0.000 0.241 136 I C 2.679 178.779 176.117 -0.029 0.000 1.075 136 I CA 1.464 62.743 61.300 -0.034 0.000 1.334 136 I CB -0.739 37.239 38.000 -0.037 0.000 1.040 136 I HN 0.397 nan 8.210 nan 0.000 0.405 137 G N -0.305 108.480 108.800 -0.025 0.000 2.484 137 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 137 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 137 G C 1.530 176.418 174.900 -0.020 0.000 1.130 137 G CA 0.418 45.505 45.100 -0.022 0.000 0.784 137 G HN 0.471 nan 8.290 nan 0.000 0.543 138 E N 0.344 120.533 120.200 -0.019 0.000 2.358 138 E HA 0.258 4.608 4.350 0.000 0.000 0.195 138 E C 1.253 177.841 176.600 -0.020 0.000 1.010 138 E CA -0.034 56.356 56.400 -0.017 0.000 0.856 138 E CB -0.019 29.672 29.700 -0.015 0.000 0.795 138 E HN 0.306 nan 8.360 nan 0.000 0.504 139 A N 1.304 124.110 122.820 -0.023 0.000 2.354 139 A HA 0.132 4.452 4.320 0.000 0.000 0.281 139 A C 0.592 178.162 177.584 -0.024 0.000 1.174 139 A CA -0.356 51.665 52.037 -0.026 0.000 0.828 139 A CB 0.494 19.475 19.000 -0.032 0.000 1.099 139 A HN 0.165 nan 8.150 nan 0.000 0.516 140 K N 1.711 122.098 120.400 -0.022 0.000 2.044 140 K HA -0.068 4.252 4.320 0.000 0.000 0.204 140 K C 0.218 176.805 176.600 -0.021 0.000 1.049 140 K CA 0.994 57.269 56.287 -0.020 0.000 0.945 140 K CB -0.121 32.368 32.500 -0.018 0.000 0.724 140 K HN 0.775 nan 8.250 nan 0.000 0.440 141 D N 1.909 122.294 120.400 -0.024 0.000 2.363 141 D HA -0.054 4.587 4.640 0.000 0.000 0.263 141 D C 0.446 176.730 176.300 -0.027 0.000 1.258 141 D CA 0.167 54.152 54.000 -0.026 0.000 0.907 141 D CB 0.520 41.303 40.800 -0.029 0.000 1.107 141 D HN 0.045 nan 8.370 nan 0.000 0.495 142 D N 3.409 123.794 120.400 -0.024 0.000 2.126 142 D HA -0.200 4.440 4.640 0.000 0.000 0.190 142 D C 1.037 177.322 176.300 -0.026 0.000 1.001 142 D CA 1.197 55.183 54.000 -0.024 0.000 0.841 142 D CB 0.105 40.892 40.800 -0.021 0.000 0.949 142 D HN 0.574 nan 8.370 nan 0.000 0.446 143 D N 0.102 120.486 120.400 -0.026 0.000 2.123 143 D HA -0.109 4.531 4.640 0.000 0.000 0.196 143 D C 2.084 178.364 176.300 -0.032 0.000 0.992 143 D CA 1.168 55.152 54.000 -0.028 0.000 0.833 143 D CB -0.592 40.191 40.800 -0.028 0.000 0.954 143 D HN 0.181 nan 8.370 nan 0.000 0.455 144 T N 0.574 115.106 114.554 -0.036 0.000 2.777 144 T HA -0.087 4.264 4.350 0.000 0.000 0.266 144 T C 2.023 176.695 174.700 -0.045 0.000 1.040 144 T CA 1.421 63.495 62.100 -0.044 0.000 1.141 144 T CB -0.302 68.540 68.868 -0.044 0.000 0.868 144 T HN 0.207 nan 8.240 nan 0.000 0.444 145 A N 1.565 124.362 122.820 -0.038 0.000 1.940 145 A HA -0.184 4.136 4.320 0.000 0.000 0.219 145 A C 2.084 179.645 177.584 -0.039 0.000 1.176 145 A CA 2.157 54.172 52.037 -0.038 0.000 0.631 145 A CB -0.854 18.127 19.000 -0.032 0.000 0.814 145 A HN 0.512 nan 8.150 nan 0.000 0.446 146 D N -0.197 120.183 120.400 -0.033 0.000 2.084 146 D HA -0.133 4.508 4.640 0.000 0.000 0.194 146 D C 1.753 178.036 176.300 -0.029 0.000 0.990 146 D CA 1.511 55.494 54.000 -0.028 0.000 0.826 146 D CB -0.228 40.559 40.800 -0.022 0.000 0.971 146 D HN 0.472 nan 8.370 nan 0.000 0.453 147 I N 0.092 120.643 120.570 -0.032 0.000 2.151 147 I HA -0.284 3.886 4.170 0.000 0.000 0.243 147 I C 2.341 178.424 176.117 -0.057 0.000 1.080 147 I CA 0.854 62.136 61.300 -0.030 0.000 1.339 147 I CB -0.267 37.705 38.000 -0.046 0.000 1.039 147 I HN 0.154 nan 8.210 nan 0.000 0.409 148 L N -0.217 120.960 121.223 -0.077 0.000 2.141 148 L HA -0.173 4.167 4.340 0.000 0.000 0.209 148 L C 2.586 179.403 176.870 -0.089 0.000 1.094 148 L CA 1.347 56.129 54.840 -0.096 0.000 0.763 148 L CB -0.924 41.088 42.059 -0.077 0.000 0.908 148 L HN 0.263 nan 8.230 nan 0.000 0.437 149 T N 0.007 114.520 114.554 -0.069 0.000 2.746 149 T HA -0.149 4.202 4.350 0.000 0.000 0.267 149 T C 2.075 176.724 174.700 -0.084 0.000 1.039 149 T CA 1.300 63.359 62.100 -0.068 0.000 1.142 149 T CB -0.229 68.609 68.868 -0.049 0.000 0.866 149 T HN 0.436 nan 8.240 nan 0.000 0.444 150 A N 1.530 124.315 122.820 -0.058 0.000 1.902 150 A HA 0.125 4.445 4.320 0.000 0.000 0.217 150 A C 2.644 180.123 177.584 -0.174 0.000 1.181 150 A CA 1.903 53.926 52.037 -0.023 0.000 0.623 150 A CB -1.129 17.924 19.000 0.089 0.000 0.818 150 A HN 0.511 nan 8.150 nan 0.000 0.443 151 A N -0.871 121.734 122.820 -0.359 0.000 1.898 151 A HA -0.083 4.237 4.320 0.000 0.000 0.216 151 A C 2.491 179.838 177.584 -0.395 0.000 1.181 151 A CA 2.145 53.711 52.037 -0.786 0.000 0.620 151 A CB -1.035 17.700 19.000 -0.442 0.000 0.819 151 A HN 0.607 nan 8.150 nan 0.000 0.442 152 S N -0.621 114.954 115.700 -0.209 0.000 2.359 152 S HA -0.258 4.212 4.470 0.000 0.000 0.224 152 S C 2.198 176.669 174.600 -0.214 0.000 1.035 152 S CA 1.883 59.986 58.200 -0.160 0.000 1.018 152 S CB -0.374 62.764 63.200 -0.104 0.000 0.876 152 S HN 0.561 nan 8.310 nan 0.000 0.448 153 R N 0.701 121.081 120.500 -0.200 0.000 2.103 153 R HA -0.115 4.225 4.340 0.000 0.000 0.242 153 R C 1.863 177.982 176.300 -0.301 0.000 1.142 153 R CA 2.204 58.188 56.100 -0.194 0.000 0.960 153 R CB -0.434 29.788 30.300 -0.131 0.000 0.858 153 R HN 0.410 nan 8.270 nan 0.000 0.439 154 D N -0.414 119.738 120.400 -0.412 0.000 2.123 154 D HA -0.096 4.545 4.640 0.000 0.000 0.200 154 D C 1.836 177.404 176.300 -1.219 0.000 0.976 154 D CA 0.911 54.450 54.000 -0.769 0.000 0.831 154 D CB -0.080 40.358 40.800 -0.603 0.000 0.974 154 D HN 0.145 nan 8.370 nan 0.000 0.469 155 L N 0.841 121.611 121.223 -0.754 0.000 2.083 155 L HA -0.172 4.169 4.340 0.000 0.000 0.209 155 L C 1.776 178.456 176.870 -0.317 0.000 1.083 155 L CA 1.286 55.814 54.840 -0.520 0.000 0.752 155 L CB -0.172 41.695 42.059 -0.319 0.000 0.899 155 L HN -0.089 nan 8.230 nan 0.000 0.433 156 D N -0.677 119.563 120.400 -0.267 0.000 2.144 156 D HA -0.197 4.443 4.640 0.000 0.000 0.200 156 D C 2.132 178.383 176.300 -0.082 0.000 0.978 156 D CA 0.928 54.849 54.000 -0.131 0.000 0.833 156 D CB -0.018 40.708 40.800 -0.124 0.000 0.961 156 D HN 0.246 nan 8.370 nan 0.000 0.470 157 K N -0.251 120.019 120.400 -0.218 0.000 2.057 157 K HA -0.119 4.202 4.320 0.000 0.000 0.206 157 K C 1.824 178.373 176.600 -0.086 0.000 1.050 157 K CA 0.830 57.057 56.287 -0.100 0.000 0.935 157 K CB -0.077 32.265 32.500 -0.263 0.000 0.715 157 K HN -0.039 nan 8.250 nan 0.000 0.439 158 F N 1.401 121.116 119.950 -0.392 0.000 2.102 158 F HA -0.151 4.376 4.527 0.000 0.000 0.298 158 F C 2.215 177.844 175.800 -0.285 0.000 1.105 158 F CA 0.475 58.055 58.000 -0.700 0.000 1.239 158 F CB -1.315 37.016 39.000 -1.116 0.000 0.991 158 F HN 0.067 nan 8.300 nan 0.000 0.474 159 L N -0.172 121.104 121.223 0.087 0.000 2.013 159 L HA -0.240 4.100 4.340 0.000 0.000 0.212 159 L C 2.302 179.290 176.870 0.197 0.000 1.073 159 L CA 1.904 56.818 54.840 0.124 0.000 0.753 159 L CB -1.303 40.838 42.059 0.137 0.000 0.890 159 L HN 0.335 nan 8.230 nan 0.000 0.432 160 W N -0.392 120.942 121.300 0.056 0.000 2.338 160 W HA -0.273 4.387 4.660 0.000 0.000 0.304 160 W C 2.223 178.912 176.519 0.284 0.000 1.212 160 W CA 1.649 59.069 57.345 0.124 0.000 1.264 160 W CB -0.797 28.713 29.460 0.084 0.000 1.142 160 W HN 0.189 nan 8.180 nan 0.000 0.512 161 F N 0.554 120.392 119.950 -0.188 0.000 2.134 161 F HA -0.167 4.360 4.527 0.000 0.000 0.299 161 F C 2.396 178.108 175.800 -0.147 0.000 1.097 161 F CA 1.415 59.226 58.000 -0.315 0.000 1.264 161 F CB -1.334 37.684 39.000 0.029 0.000 1.001 161 F HN -0.117 nan 8.300 nan 0.000 0.479 162 I N -0.238 120.433 120.570 0.167 0.000 2.113 162 I HA -0.295 3.875 4.170 0.000 0.000 0.238 162 I C 2.307 178.438 176.117 0.024 0.000 1.070 162 I CA 1.485 62.817 61.300 0.054 0.000 1.332 162 I CB -0.564 37.421 38.000 -0.025 0.000 1.044 162 I HN 0.121 nan 8.210 nan 0.000 0.402 163 E N 0.554 120.789 120.200 0.059 0.000 2.085 163 E HA -0.201 4.150 4.350 0.000 0.000 0.194 163 E C 2.200 178.823 176.600 0.037 0.000 0.994 163 E CA 1.606 58.047 56.400 0.069 0.000 0.801 163 E CB -0.115 29.662 29.700 0.127 0.000 0.743 163 E HN 0.363 nan 8.360 nan 0.000 0.453 164 S N 0.843 116.535 115.700 -0.013 0.000 2.507 164 S HA -0.041 4.429 4.470 0.000 0.000 0.235 164 S C 1.295 175.841 174.600 -0.089 0.000 0.988 164 S CA 0.434 58.595 58.200 -0.064 0.000 0.944 164 S CB -0.051 63.006 63.200 -0.238 0.000 0.762 164 S HN 0.251 nan 8.310 nan 0.000 0.526 165 N N 0.681 119.330 118.700 -0.084 0.000 2.299 165 N HA 0.223 4.963 4.740 0.000 0.000 0.187 165 N C -0.005 175.487 175.510 -0.031 0.000 1.099 165 N CA 0.133 53.134 53.050 -0.081 0.000 0.867 165 N CB 0.337 38.762 38.487 -0.104 0.000 0.974 165 N HN 0.388 nan 8.380 nan 0.000 0.477 166 I N 2.127 122.693 120.570 -0.006 0.000 2.452 166 I HA 0.009 4.179 4.170 0.000 0.000 0.287 166 I C 0.931 177.056 176.117 0.013 0.000 1.079 166 I CA -0.054 61.254 61.300 0.013 0.000 1.387 166 I CB 0.656 38.673 38.000 0.029 0.000 1.404 166 I HN -0.085 nan 8.210 nan 0.000 0.522 167 E N 0.000 120.207 120.200 0.012 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.407 56.400 0.012 0.000 0.976 167 E CB 0.000 29.707 29.700 0.011 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440