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 2a3w_1_M DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.285 175.328 -0.072 0.000 0.993 1 H CA 0.000 56.000 56.048 -0.080 0.000 1.023 1 H CB 0.000 29.739 29.762 -0.039 0.000 1.292 2 T N -0.442 114.144 114.554 0.054 0.000 2.883 2 T HA 0.315 4.665 4.350 -0.000 0.000 0.301 2 T C -0.937 173.743 174.700 -0.033 0.000 1.158 2 T CA -1.064 61.049 62.100 0.020 0.000 1.007 2 T CB 2.542 71.429 68.868 0.032 0.000 1.186 2 T HN 0.496 nan 8.240 nan 0.000 0.499 3 D N 1.065 121.428 120.400 -0.062 0.000 2.295 3 D HA 0.279 4.919 4.640 -0.000 0.000 0.248 3 D C -0.270 175.898 176.300 -0.220 0.000 1.154 3 D CA -0.536 53.399 54.000 -0.108 0.000 0.857 3 D CB 1.064 41.837 40.800 -0.044 0.000 1.117 3 D HN 0.281 nan 8.370 nan 0.000 0.468 4 L N 2.808 123.771 121.223 -0.433 0.000 2.872 4 L HA 0.151 4.491 4.340 -0.000 0.000 0.245 4 L C 0.511 177.217 176.870 -0.272 0.000 1.211 4 L CA -0.051 54.397 54.840 -0.653 0.000 1.013 4 L CB -0.339 40.748 42.059 -1.621 0.000 1.326 4 L HN 0.210 nan 8.230 nan 0.000 0.525 5 S N 0.604 116.274 115.700 -0.050 0.000 2.546 5 S HA 0.319 4.789 4.470 -0.000 0.000 0.290 5 S C 1.370 176.014 174.600 0.072 0.000 1.262 5 S CA 0.702 58.972 58.200 0.115 0.000 1.083 5 S CB 0.027 63.277 63.200 0.084 0.000 0.859 5 S HN 0.700 nan 8.310 nan 0.000 0.495 6 G N 2.858 111.721 108.800 0.104 0.000 2.153 6 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.252 6 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.252 6 G C -0.147 174.758 174.900 0.008 0.000 0.994 6 G CA 0.433 45.547 45.100 0.022 0.000 0.698 6 G HN 0.598 nan 8.290 nan 0.000 0.521 7 K N -0.924 119.526 120.400 0.083 0.000 2.395 7 K HA 0.764 5.084 4.320 -0.000 0.000 0.247 7 K C 0.037 176.740 176.600 0.171 0.000 0.973 7 K CA -0.490 55.819 56.287 0.036 0.000 0.828 7 K CB 3.069 35.510 32.500 -0.097 0.000 1.272 7 K HN 0.593 nan 8.250 nan 0.000 0.439 8 V N -1.450 118.519 119.914 0.092 0.000 3.001 8 V HA 0.608 4.728 4.120 -0.000 0.000 0.314 8 V C -0.919 175.209 176.094 0.056 0.000 1.099 8 V CA -1.052 61.370 62.300 0.202 0.000 0.989 8 V CB 1.193 33.188 31.823 0.288 0.000 1.040 8 V HN 0.479 nan 8.190 nan 0.000 0.434 9 F N 1.601 121.693 119.950 0.236 0.000 2.438 9 F HA 0.620 5.147 4.527 -0.000 0.000 0.356 9 F C 0.386 176.146 175.800 -0.067 0.000 1.099 9 F CA -0.566 57.397 58.000 -0.061 0.000 1.185 9 F CB 1.527 40.451 39.000 -0.127 0.000 1.115 9 F HN 0.323 nan 8.300 nan 0.000 0.526 10 V N 5.456 125.351 119.914 -0.032 0.000 2.357 10 V HA 0.268 4.388 4.120 -0.000 0.000 0.284 10 V C -0.574 175.332 176.094 -0.312 0.000 1.018 10 V CA -0.817 61.456 62.300 -0.045 0.000 0.841 10 V CB 0.649 32.457 31.823 -0.026 0.000 0.991 10 V HN 0.403 nan 8.190 nan 0.000 0.437 11 F N 6.614 126.565 119.950 0.002 0.000 2.351 11 F HA 0.408 4.935 4.527 -0.000 0.000 0.362 11 F C -1.667 174.014 175.800 -0.200 0.000 1.131 11 F CA -2.387 55.551 58.000 -0.104 0.000 1.187 11 F CB 0.991 39.992 39.000 0.003 0.000 1.434 11 F HN 0.382 nan 8.300 nan 0.000 0.553 12 P HA 0.020 nan 4.420 nan 0.000 0.245 12 P C -0.534 176.733 177.300 -0.054 0.000 1.206 12 P CA 0.440 63.433 63.100 -0.178 0.000 0.781 12 P CB 0.336 31.817 31.700 -0.365 0.000 0.994 13 R N -1.481 119.020 120.500 0.002 0.000 2.707 13 R HA 0.470 4.810 4.340 -0.000 0.000 0.272 13 R C -0.839 175.478 176.300 0.028 0.000 1.011 13 R CA -0.941 55.191 56.100 0.053 0.000 0.893 13 R CB 1.055 31.457 30.300 0.170 0.000 1.233 13 R HN -0.247 nan 8.270 nan 0.000 0.464 14 E N 1.742 121.942 120.200 0.001 0.000 2.376 14 E HA 0.196 4.546 4.350 -0.000 0.000 0.266 14 E C -0.893 175.727 176.600 0.034 0.000 1.009 14 E CA 0.183 56.581 56.400 -0.005 0.000 0.902 14 E CB 0.684 30.375 29.700 -0.015 0.000 0.972 14 E HN 0.684 nan 8.360 nan 0.000 0.439 15 S N 1.983 117.706 115.700 0.038 0.000 2.672 15 S HA 0.212 4.682 4.470 -0.000 0.000 0.271 15 S C -0.487 174.148 174.600 0.058 0.000 1.171 15 S CA -0.700 57.536 58.200 0.060 0.000 0.817 15 S CB 1.528 64.783 63.200 0.091 0.000 1.150 15 S HN 0.324 nan 8.310 nan 0.000 0.478 16 V N 0.932 120.895 119.914 0.083 0.000 3.528 16 V HA 0.272 4.391 4.120 -0.000 0.000 0.294 16 V C 1.036 177.234 176.094 0.173 0.000 1.404 16 V CA 1.300 63.672 62.300 0.119 0.000 1.065 16 V CB -0.199 31.695 31.823 0.118 0.000 0.904 16 V HN 1.037 nan 8.190 nan 0.000 0.435 17 T N -0.899 113.742 114.554 0.144 0.000 3.071 17 T HA 0.175 4.525 4.350 -0.000 0.000 0.239 17 T C 0.289 175.127 174.700 0.230 0.000 0.997 17 T CA -0.026 62.195 62.100 0.201 0.000 1.134 17 T CB 0.053 69.017 68.868 0.159 0.000 0.928 17 T HN 0.387 nan 8.240 nan 0.000 0.453 18 D N 3.671 124.167 120.400 0.160 0.000 2.358 18 D HA 0.210 4.850 4.640 -0.000 0.000 0.258 18 D C 0.078 176.491 176.300 0.188 0.000 1.223 18 D CA 0.342 54.443 54.000 0.167 0.000 0.886 18 D CB 0.283 41.198 40.800 0.192 0.000 1.120 18 D HN 0.600 nan 8.370 nan 0.000 0.482 19 H N -1.500 117.560 119.070 -0.017 0.000 3.017 19 H HA 0.533 5.089 4.556 -0.000 0.000 0.346 19 H C -1.643 173.667 175.328 -0.030 0.000 1.286 19 H CA -1.030 54.986 56.048 -0.053 0.000 1.120 19 H CB 0.490 30.013 29.762 -0.398 0.000 1.860 19 H HN 0.027 nan 8.280 nan 0.000 0.542 20 V N 2.227 122.119 119.914 -0.037 0.000 2.448 20 V HA 0.217 4.337 4.120 -0.000 0.000 0.295 20 V C -0.246 175.785 176.094 -0.105 0.000 1.025 20 V CA -0.974 61.180 62.300 -0.243 0.000 0.859 20 V CB 1.413 32.878 31.823 -0.597 0.000 0.988 20 V HN 0.644 nan 8.190 nan 0.000 0.431 21 N N 3.912 122.565 118.700 -0.078 0.000 2.472 21 N HA 0.461 5.201 4.740 -0.000 0.000 0.277 21 N C -0.876 174.627 175.510 -0.012 0.000 1.081 21 N CA -0.457 52.578 53.050 -0.024 0.000 0.973 21 N CB 1.657 40.136 38.487 -0.013 0.000 1.105 21 N HN 0.355 nan 8.380 nan 0.000 0.470 22 L N 3.219 124.428 121.223 -0.023 0.000 2.272 22 L HA 0.500 4.839 4.340 -0.000 0.000 0.289 22 L C 0.028 176.895 176.870 -0.005 0.000 1.032 22 L CA -0.434 54.426 54.840 0.033 0.000 0.810 22 L CB 0.802 42.903 42.059 0.069 0.000 1.205 22 L HN 0.401 nan 8.230 nan 0.000 0.422 23 I N 2.331 122.903 120.570 0.002 0.000 2.336 23 I HA 0.459 4.628 4.170 -0.000 0.000 0.292 23 I C 0.313 176.440 176.117 0.017 0.000 0.991 23 I CA -0.125 61.161 61.300 -0.023 0.000 1.227 23 I CB 1.758 39.718 38.000 -0.068 0.000 1.366 23 I HN 0.510 nan 8.210 nan 0.000 0.466 24 T N 6.178 120.749 114.554 0.028 0.000 2.886 24 T HA 0.493 4.843 4.350 -0.000 0.000 0.292 24 T C -2.130 172.608 174.700 0.064 0.000 1.012 24 T CA -1.479 60.662 62.100 0.068 0.000 0.982 24 T CB 1.593 70.516 68.868 0.092 0.000 1.018 24 T HN 0.450 nan 8.240 nan 0.000 0.451 25 P HA 0.218 nan 4.420 nan 0.000 0.255 25 P C 0.119 177.461 177.300 0.070 0.000 1.357 25 P CA -0.318 62.825 63.100 0.071 0.000 0.839 25 P CB -0.267 31.479 31.700 0.078 0.000 1.356 26 L N 1.740 123.012 121.223 0.082 0.000 2.433 26 L HA 0.082 4.421 4.340 -0.000 0.000 0.275 26 L C 1.042 177.961 176.870 0.082 0.000 1.128 26 L CA 0.418 55.314 54.840 0.094 0.000 0.875 26 L CB 0.186 42.324 42.059 0.132 0.000 1.171 26 L HN -0.018 nan 8.230 nan 0.000 0.463 27 E N 2.648 122.890 120.200 0.069 0.000 2.562 27 E HA 0.161 4.511 4.350 -0.000 0.000 0.214 27 E C 0.024 176.653 176.600 0.049 0.000 0.979 27 E CA -0.320 56.113 56.400 0.055 0.000 1.002 27 E CB 0.272 29.996 29.700 0.039 0.000 1.048 27 E HN 0.408 nan 8.360 nan 0.000 0.488 28 K N 2.372 122.806 120.400 0.058 0.000 2.183 28 K HA 0.290 4.610 4.320 -0.000 0.000 0.274 28 K C -2.530 174.108 176.600 0.064 0.000 1.009 28 K CA -2.522 53.789 56.287 0.039 0.000 0.888 28 K CB 1.039 33.559 32.500 0.034 0.000 1.078 28 K HN -0.107 nan 8.250 nan 0.000 0.459 29 P HA 0.014 nan 4.420 nan 0.000 0.264 29 P C -0.674 176.692 177.300 0.111 0.000 1.193 29 P CA 0.096 63.231 63.100 0.059 0.000 0.763 29 P CB 0.429 32.104 31.700 -0.041 0.000 0.810 30 L N 3.596 124.944 121.223 0.208 0.000 2.319 30 L HA 0.136 4.476 4.340 -0.000 0.000 0.280 30 L C 1.546 178.660 176.870 0.407 0.000 1.099 30 L CA 0.207 55.221 54.840 0.290 0.000 0.828 30 L CB 0.619 42.873 42.059 0.325 0.000 1.150 30 L HN 0.460 nan 8.230 nan 0.000 0.442 31 Q N 1.518 121.523 119.800 0.342 0.000 2.304 31 Q HA 0.168 4.508 4.340 -0.000 0.000 0.204 31 Q C -0.321 175.760 176.000 0.134 0.000 0.936 31 Q CA 0.569 56.553 55.803 0.301 0.000 0.878 31 Q CB 0.632 29.503 28.738 0.221 0.000 0.983 31 Q HN 0.594 nan 8.270 nan 0.000 0.516 32 N N 0.102 118.907 118.700 0.176 0.000 2.249 32 N HA 0.445 5.185 4.740 -0.000 0.000 0.296 32 N C -1.299 174.381 175.510 0.282 0.000 1.051 32 N CA -0.369 52.728 53.050 0.078 0.000 0.815 32 N CB 2.135 40.614 38.487 -0.013 0.000 1.487 32 N HN 0.015 nan 8.380 nan 0.000 0.475 33 F N -1.639 118.424 119.950 0.187 0.000 2.668 33 F HA 0.706 5.233 4.527 -0.000 0.000 0.309 33 F C -1.123 174.792 175.800 0.192 0.000 1.117 33 F CA -0.699 57.427 58.000 0.211 0.000 0.951 33 F CB 1.599 40.730 39.000 0.220 0.000 1.323 33 F HN 0.117 nan 8.300 nan 0.000 0.451 34 T N 3.309 118.157 114.554 0.490 0.000 2.881 34 T HA 0.642 4.992 4.350 -0.000 0.000 0.290 34 T C -1.786 173.288 174.700 0.623 0.000 1.000 34 T CA -0.428 61.918 62.100 0.411 0.000 0.978 34 T CB 1.655 70.641 68.868 0.197 0.000 0.997 34 T HN 0.847 nan 8.240 nan 0.000 0.443 35 L N 3.107 124.605 121.223 0.458 0.000 2.349 35 L HA 0.792 5.132 4.340 -0.000 0.000 0.278 35 L C -1.346 175.685 176.870 0.269 0.000 0.996 35 L CA -0.227 54.801 54.840 0.313 0.000 0.825 35 L CB 0.864 42.959 42.059 0.062 0.000 1.243 35 L HN 0.796 nan 8.230 nan 0.000 0.412 36 c N 5.143 123.952 118.600 0.348 0.000 2.507 36 c HA 0.919 5.489 4.570 -0.000 0.000 0.319 36 c C -0.646 173.557 174.090 0.188 0.000 1.208 36 c CA -0.701 55.728 56.329 0.167 0.000 1.619 36 c CB 0.746 43.506 42.510 0.417 0.000 2.230 36 c HN 0.817 nan 8.230 nan 0.000 0.492 37 F N -0.296 119.578 119.950 -0.126 0.000 2.773 37 F HA 0.706 5.233 4.527 -0.000 0.000 0.314 37 F C -0.970 174.758 175.800 -0.120 0.000 1.160 37 F CA -1.242 56.685 58.000 -0.121 0.000 0.920 37 F CB 0.909 39.851 39.000 -0.096 0.000 1.323 37 F HN 0.344 nan 8.300 nan 0.000 0.457 38 R N 1.124 121.774 120.500 0.250 0.000 2.460 38 R HA 0.891 5.231 4.340 -0.000 0.000 0.303 38 R C -1.237 175.407 176.300 0.573 0.000 0.968 38 R CA -1.014 55.317 56.100 0.386 0.000 0.889 38 R CB 1.935 32.476 30.300 0.402 0.000 1.123 38 R HN 0.995 nan 8.270 nan 0.000 0.455 39 A N 2.469 125.615 122.820 0.543 0.000 2.449 39 A HA 0.508 4.827 4.320 -0.000 0.000 0.302 39 A C -2.003 175.738 177.584 0.262 0.000 1.048 39 A CA -0.478 51.849 52.037 0.484 0.000 0.708 39 A CB 1.468 20.775 19.000 0.511 0.000 1.274 39 A HN 0.633 nan 8.150 nan 0.000 0.410 40 Y N 1.502 121.759 120.300 -0.070 0.000 2.322 40 Y HA 0.676 5.226 4.550 -0.000 0.000 0.324 40 Y C -0.427 175.361 175.900 -0.187 0.000 1.027 40 Y CA -1.061 56.782 58.100 -0.428 0.000 1.179 40 Y CB 1.637 39.273 38.460 -1.373 0.000 1.136 40 Y HN 0.844 nan 8.280 nan 0.000 0.449 41 S N 3.566 119.207 115.700 -0.098 0.000 2.536 41 S HA 0.412 4.882 4.470 -0.000 0.000 0.271 41 S C -0.880 173.602 174.600 -0.197 0.000 1.134 41 S CA -0.633 57.378 58.200 -0.315 0.000 0.897 41 S CB 0.900 63.847 63.200 -0.421 0.000 1.094 41 S HN 0.673 nan 8.310 nan 0.000 0.473 42 D N 3.398 123.635 120.400 -0.272 0.000 2.463 42 D HA 0.214 4.854 4.640 -0.000 0.000 0.224 42 D C 0.236 176.622 176.300 0.143 0.000 1.174 42 D CA -0.263 53.654 54.000 -0.137 0.000 0.829 42 D CB -0.319 40.289 40.800 -0.320 0.000 0.993 42 D HN 0.403 nan 8.370 nan 0.000 0.497 43 L N 0.513 121.779 121.223 0.072 0.000 2.416 43 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 43 L C 1.212 178.215 176.870 0.221 0.000 1.161 43 L CA -0.111 54.787 54.840 0.096 0.000 0.845 43 L CB 1.215 43.240 42.059 -0.056 0.000 1.119 43 L HN -0.014 nan 8.230 nan 0.000 0.464 44 S N 0.974 116.722 115.700 0.082 0.000 2.483 44 S HA 0.065 4.535 4.470 -0.000 0.000 0.221 44 S C 0.698 175.241 174.600 -0.094 0.000 1.030 44 S CA -0.167 57.954 58.200 -0.132 0.000 0.925 44 S CB 0.182 63.297 63.200 -0.141 0.000 0.795 44 S HN 0.656 nan 8.310 nan 0.000 0.511 45 R N 1.482 121.977 120.500 -0.008 0.000 2.738 45 R HA 0.630 4.970 4.340 -0.000 0.000 0.275 45 R C 0.143 176.429 176.300 -0.024 0.000 1.121 45 R CA -0.213 55.879 56.100 -0.013 0.000 1.207 45 R CB 0.102 30.413 30.300 0.017 0.000 1.141 45 R HN 0.064 nan 8.270 nan 0.000 0.571 46 A N 0.753 123.525 122.820 -0.081 0.000 2.407 46 A HA 0.394 4.714 4.320 -0.000 0.000 0.248 46 A C -0.915 176.558 177.584 -0.184 0.000 1.082 46 A CA -0.325 51.553 52.037 -0.265 0.000 0.785 46 A CB -0.184 18.724 19.000 -0.152 0.000 1.020 46 A HN 0.733 nan 8.150 nan 0.000 0.489 47 Y N -0.594 119.445 120.300 -0.434 0.000 2.581 47 Y HA 0.656 5.206 4.550 -0.000 0.000 0.337 47 Y C -0.191 175.498 175.900 -0.352 0.000 1.108 47 Y CA -0.898 57.047 58.100 -0.257 0.000 1.033 47 Y CB 0.777 39.215 38.460 -0.036 0.000 1.318 47 Y HN 0.573 nan 8.280 nan 0.000 0.459 48 S N 1.943 117.735 115.700 0.153 0.000 2.523 48 S HA 0.330 4.800 4.470 -0.000 0.000 0.275 48 S C 0.191 174.909 174.600 0.197 0.000 1.281 48 S CA -0.486 57.846 58.200 0.220 0.000 1.050 48 S CB 0.537 63.875 63.200 0.230 0.000 0.937 48 S HN 0.696 nan 8.310 nan 0.000 0.492 49 L N 4.361 125.695 121.223 0.186 0.000 2.221 49 L HA 0.528 4.868 4.340 -0.000 0.000 0.202 49 L C 0.111 176.921 176.870 -0.101 0.000 1.074 49 L CA 1.183 56.033 54.840 0.016 0.000 0.795 49 L CB -0.559 41.661 42.059 0.269 0.000 0.960 49 L HN 0.794 nan 8.230 nan 0.000 0.458 50 F N -0.551 119.350 119.950 -0.083 0.000 2.653 50 F HA 0.420 4.947 4.527 -0.000 0.000 0.327 50 F C -0.424 175.404 175.800 0.048 0.000 1.195 50 F CA -0.611 57.339 58.000 -0.082 0.000 0.993 50 F CB 1.452 40.412 39.000 -0.067 0.000 1.259 50 F HN -0.270 nan 8.300 nan 0.000 0.478 51 S N 6.020 121.534 115.700 -0.311 0.000 2.530 51 S HA 0.476 4.946 4.470 -0.000 0.000 0.322 51 S C -1.902 172.567 174.600 -0.219 0.000 1.085 51 S CA -0.307 57.807 58.200 -0.143 0.000 1.096 51 S CB 0.564 63.718 63.200 -0.077 0.000 0.988 51 S HN 0.581 nan 8.310 nan 0.000 0.466 52 Y N 5.529 125.730 120.300 -0.164 0.000 2.363 52 Y HA 0.610 5.160 4.550 -0.000 0.000 0.325 52 Y C -1.038 174.860 175.900 -0.003 0.000 0.984 52 Y CA -1.063 56.974 58.100 -0.105 0.000 1.248 52 Y CB 0.639 39.111 38.460 0.019 0.000 1.116 52 Y HN 0.665 nan 8.280 nan 0.000 0.470 53 N N 2.438 121.197 118.700 0.098 0.000 2.319 53 N HA 0.587 5.327 4.740 -0.000 0.000 0.305 53 N C -0.802 174.838 175.510 0.217 0.000 1.103 53 N CA -0.403 52.750 53.050 0.171 0.000 0.815 53 N CB 1.980 40.533 38.487 0.109 0.000 1.288 53 N HN 0.641 nan 8.380 nan 0.000 0.493 54 T N -1.564 113.150 114.554 0.266 0.000 2.926 54 T HA 0.360 4.710 4.350 -0.000 0.000 0.289 54 T C -0.205 174.499 174.700 0.007 0.000 1.054 54 T CA -0.880 61.345 62.100 0.209 0.000 1.015 54 T CB 1.018 69.975 68.868 0.149 0.000 1.167 54 T HN 0.124 nan 8.240 nan 0.000 0.526 55 Q N 0.601 120.127 119.800 -0.456 0.000 2.264 55 Q HA 0.251 4.591 4.340 -0.000 0.000 0.296 55 Q C 1.530 177.432 176.000 -0.163 0.000 1.103 55 Q CA 1.849 57.343 55.803 -0.515 0.000 0.967 55 Q CB 0.032 28.420 28.738 -0.584 0.000 1.090 55 Q HN 1.357 nan 8.270 nan 0.000 0.379 56 G N 4.157 112.909 108.800 -0.080 0.000 2.155 56 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 56 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 56 G C 0.198 175.108 174.900 0.017 0.000 0.983 56 G CA 0.545 45.633 45.100 -0.021 0.000 0.676 56 G HN 0.520 nan 8.290 nan 0.000 0.528 57 R N 0.200 120.725 120.500 0.042 0.000 2.467 57 R HA 0.431 4.771 4.340 -0.000 0.000 0.299 57 R C -0.956 175.399 176.300 0.091 0.000 1.120 57 R CA -0.707 55.439 56.100 0.077 0.000 0.940 57 R CB 1.052 31.418 30.300 0.111 0.000 1.161 57 R HN 0.238 nan 8.270 nan 0.000 0.506 58 D N 1.490 121.926 120.400 0.060 0.000 2.313 58 D HA 0.092 4.732 4.640 -0.000 0.000 0.247 58 D C -0.156 176.168 176.300 0.040 0.000 1.094 58 D CA 0.246 54.269 54.000 0.039 0.000 0.925 58 D CB 0.677 41.477 40.800 -0.000 0.000 1.188 58 D HN 0.407 nan 8.370 nan 0.000 0.430 59 N N 1.678 120.385 118.700 0.011 0.000 2.725 59 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 59 N C 0.438 176.004 175.510 0.093 0.000 1.031 59 N CA 0.837 53.883 53.050 -0.008 0.000 0.720 59 N CB -0.945 37.464 38.487 -0.131 0.000 0.930 59 N HN 0.551 nan 8.380 nan 0.000 0.543 60 E N 0.028 120.313 120.200 0.141 0.000 2.072 60 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 60 E C 0.341 176.971 176.600 0.051 0.000 0.985 60 E CA 0.920 57.416 56.400 0.160 0.000 0.801 60 E CB 0.178 30.047 29.700 0.281 0.000 0.750 60 E HN 0.417 nan 8.360 nan 0.000 0.452 61 L N 0.395 121.648 121.223 0.050 0.000 2.596 61 L HA 0.494 4.834 4.340 -0.000 0.000 0.265 61 L C -2.178 174.798 176.870 0.177 0.000 0.962 61 L CA -0.919 53.892 54.840 -0.049 0.000 0.891 61 L CB 1.481 43.205 42.059 -0.559 0.000 1.248 61 L HN 0.019 nan 8.230 nan 0.000 0.410 62 L N 5.726 127.101 121.223 0.254 0.000 2.470 62 L HA 0.753 5.093 4.340 -0.000 0.000 0.268 62 L C -1.443 175.700 176.870 0.455 0.000 0.964 62 L CA -0.349 54.680 54.840 0.316 0.000 0.839 62 L CB 2.371 44.501 42.059 0.119 0.000 1.276 62 L HN 0.332 nan 8.230 nan 0.000 0.403 63 V N 5.439 125.655 119.914 0.504 0.000 2.333 63 V HA 0.381 4.501 4.120 -0.000 0.000 0.274 63 V C -1.072 175.337 176.094 0.525 0.000 1.028 63 V CA -0.414 62.233 62.300 0.577 0.000 0.851 63 V CB 0.851 33.054 31.823 0.634 0.000 1.000 63 V HN 0.680 nan 8.190 nan 0.000 0.456 64 Y N 4.365 124.873 120.300 0.347 0.000 2.361 64 Y HA 0.554 5.104 4.550 -0.000 0.000 0.337 64 Y C -0.031 175.897 175.900 0.046 0.000 0.965 64 Y CA -1.219 56.990 58.100 0.182 0.000 1.091 64 Y CB 1.830 40.413 38.460 0.205 0.000 1.182 64 Y HN 0.614 nan 8.280 nan 0.000 0.450 65 K N 5.201 125.266 120.400 -0.559 0.000 2.266 65 K HA 0.215 4.535 4.320 -0.000 0.000 0.274 65 K C 0.510 176.626 176.600 -0.807 0.000 1.090 65 K CA -0.095 55.758 56.287 -0.724 0.000 0.925 65 K CB 0.613 32.508 32.500 -1.009 0.000 1.225 65 K HN 0.733 nan 8.250 nan 0.000 0.458 66 E N 3.984 123.926 120.200 -0.430 0.000 2.047 66 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 66 E C 0.210 176.641 176.600 -0.283 0.000 0.987 66 E CA 1.281 57.543 56.400 -0.230 0.000 0.799 66 E CB 0.003 29.674 29.700 -0.048 0.000 0.752 66 E HN 0.684 nan 8.360 nan 0.000 0.449 67 R N -1.418 118.883 120.500 -0.331 0.000 2.756 67 R HA 0.392 4.732 4.340 -0.000 0.000 0.273 67 R C -0.774 175.317 176.300 -0.348 0.000 1.030 67 R CA -0.789 55.130 56.100 -0.302 0.000 0.887 67 R CB 0.757 30.932 30.300 -0.209 0.000 1.274 67 R HN -0.194 nan 8.270 nan 0.000 0.461 68 V N 1.403 121.123 119.914 -0.323 0.000 2.584 68 V HA 0.189 4.309 4.120 -0.000 0.000 0.303 68 V C 1.460 177.423 176.094 -0.218 0.000 1.035 68 V CA 2.113 64.245 62.300 -0.281 0.000 1.172 68 V CB 0.466 32.100 31.823 -0.315 0.000 0.896 68 V HN 1.070 nan 8.190 nan 0.000 0.486 69 G N 3.862 112.543 108.800 -0.198 0.000 2.143 69 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 69 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 69 G C -0.056 174.750 174.900 -0.156 0.000 0.991 69 G CA 0.339 45.377 45.100 -0.103 0.000 0.689 69 G HN 0.743 nan 8.290 nan 0.000 0.522 70 E N -0.761 119.220 120.200 -0.366 0.000 2.281 70 E HA 0.521 4.871 4.350 -0.000 0.000 0.266 70 E C -1.315 174.961 176.600 -0.541 0.000 0.893 70 E CA -0.700 55.514 56.400 -0.311 0.000 0.798 70 E CB 1.269 30.839 29.700 -0.216 0.000 1.245 70 E HN 0.255 nan 8.360 nan 0.000 0.410 71 Y N 0.693 120.788 120.300 -0.343 0.000 2.364 71 Y HA 0.405 4.955 4.550 -0.000 0.000 0.340 71 Y C 0.176 175.836 175.900 -0.400 0.000 0.975 71 Y CA -0.582 57.215 58.100 -0.506 0.000 1.089 71 Y CB 2.190 40.016 38.460 -1.057 0.000 1.192 71 Y HN 0.264 nan 8.280 nan 0.000 0.454 72 S N 3.464 119.225 115.700 0.101 0.000 2.482 72 S HA 0.602 5.072 4.470 -0.000 0.000 0.303 72 S C -1.487 173.462 174.600 0.583 0.000 1.091 72 S CA -0.613 57.762 58.200 0.293 0.000 1.057 72 S CB 1.222 64.606 63.200 0.306 0.000 1.031 72 S HN 0.510 nan 8.310 nan 0.000 0.485 73 L N 3.872 125.403 121.223 0.514 0.000 2.333 73 L HA 0.615 4.955 4.340 -0.000 0.000 0.280 73 L C -1.906 175.059 176.870 0.158 0.000 1.004 73 L CA -0.353 54.737 54.840 0.417 0.000 0.820 73 L CB 0.641 42.857 42.059 0.261 0.000 1.247 73 L HN 0.573 nan 8.230 nan 0.000 0.416 74 Y N 5.746 126.127 120.300 0.134 0.000 2.330 74 Y HA 0.603 5.153 4.550 -0.000 0.000 0.336 74 Y C -0.130 175.740 175.900 -0.049 0.000 1.036 74 Y CA -0.721 57.403 58.100 0.040 0.000 1.125 74 Y CB 1.445 39.925 38.460 0.034 0.000 1.194 74 Y HN 0.320 nan 8.280 nan 0.000 0.469 75 I N 2.581 123.126 120.570 -0.043 0.000 2.439 75 I HA 0.283 4.453 4.170 -0.000 0.000 0.285 75 I C 0.717 176.712 176.117 -0.203 0.000 1.021 75 I CA -0.843 60.314 61.300 -0.239 0.000 1.091 75 I CB 1.102 38.682 38.000 -0.699 0.000 1.242 75 I HN 0.856 nan 8.210 nan 0.000 0.439 76 G N 6.366 115.112 108.800 -0.089 0.000 2.366 76 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.299 76 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.299 76 G C 1.003 175.870 174.900 -0.054 0.000 1.020 76 G CA 1.058 46.073 45.100 -0.142 0.000 1.026 76 G HN 0.874 nan 8.290 nan 0.000 0.512 77 R N -2.591 117.974 120.500 0.108 0.000 3.621 77 R HA -0.194 4.146 4.340 -0.000 0.000 0.410 77 R C 1.030 177.493 176.300 0.271 0.000 0.541 77 R CA 1.803 58.028 56.100 0.207 0.000 1.518 77 R CB -1.543 28.842 30.300 0.141 0.000 2.022 77 R HN 0.760 nan 8.270 nan 0.000 0.356 78 H N 1.526 120.566 119.070 -0.050 0.000 2.679 78 H HA 0.288 4.844 4.556 -0.000 0.000 0.369 78 H C 0.381 175.569 175.328 -0.234 0.000 1.178 78 H CA 0.295 56.270 56.048 -0.121 0.000 1.419 78 H CB 0.888 30.558 29.762 -0.154 0.000 1.458 78 H HN 0.112 nan 8.280 nan 0.000 0.605 79 K N 1.049 121.306 120.400 -0.239 0.000 2.422 79 K HA 0.467 4.787 4.320 -0.000 0.000 0.251 79 K C -1.453 175.010 176.600 -0.228 0.000 0.933 79 K CA -0.768 55.214 56.287 -0.508 0.000 0.798 79 K CB 1.985 33.896 32.500 -0.981 0.000 1.238 79 K HN 0.406 nan 8.250 nan 0.000 0.428 80 V N -0.975 118.853 119.914 -0.144 0.000 2.914 80 V HA 0.705 4.825 4.120 -0.000 0.000 0.314 80 V C -0.939 175.183 176.094 0.047 0.000 1.084 80 V CA -0.502 61.790 62.300 -0.012 0.000 0.963 80 V CB 1.721 33.586 31.823 0.070 0.000 1.025 80 V HN 0.848 nan 8.190 nan 0.000 0.432 81 T N 2.362 116.944 114.554 0.047 0.000 2.886 81 T HA 0.697 5.047 4.350 -0.000 0.000 0.292 81 T C -0.464 174.259 174.700 0.039 0.000 1.012 81 T CA -0.397 61.728 62.100 0.042 0.000 0.982 81 T CB 1.730 70.594 68.868 -0.006 0.000 1.018 81 T HN 0.894 nan 8.240 nan 0.000 0.451 82 S N 1.787 117.490 115.700 0.005 0.000 2.548 82 S HA 0.577 5.047 4.470 -0.000 0.000 0.286 82 S C -0.771 173.804 174.600 -0.042 0.000 1.098 82 S CA -1.000 57.198 58.200 -0.003 0.000 0.930 82 S CB 1.488 64.726 63.200 0.063 0.000 1.070 82 S HN 0.529 nan 8.310 nan 0.000 0.480 83 K N 0.971 121.356 120.400 -0.025 0.000 2.166 83 K HA 0.827 5.147 4.320 -0.000 0.000 0.245 83 K C -1.241 175.358 176.600 -0.003 0.000 0.967 83 K CA -0.863 55.412 56.287 -0.019 0.000 0.863 83 K CB 2.037 34.520 32.500 -0.028 0.000 1.107 83 K HN 0.312 nan 8.250 nan 0.000 0.436 84 V N 2.416 122.343 119.914 0.021 0.000 3.077 84 V HA 0.332 4.452 4.120 -0.000 0.000 0.299 84 V C -1.434 174.681 176.094 0.035 0.000 1.276 84 V CA -0.876 61.441 62.300 0.028 0.000 0.993 84 V CB 1.972 33.828 31.823 0.054 0.000 1.076 84 V HN 0.656 nan 8.190 nan 0.000 0.434 85 I N 5.981 126.566 120.570 0.024 0.000 2.436 85 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 85 I C 0.300 176.451 176.117 0.057 0.000 1.083 85 I CA 0.534 61.854 61.300 0.032 0.000 1.372 85 I CB 0.436 38.449 38.000 0.021 0.000 1.408 85 I HN 0.777 nan 8.210 nan 0.000 0.516 86 E N 6.010 126.256 120.200 0.076 0.000 2.383 86 E HA 0.506 4.856 4.350 -0.000 0.000 0.275 86 E C -1.417 175.255 176.600 0.121 0.000 0.918 86 E CA -1.226 55.239 56.400 0.108 0.000 0.764 86 E CB 1.714 31.508 29.700 0.156 0.000 1.252 86 E HN 0.306 nan 8.360 nan 0.000 0.449 87 K N 1.053 121.529 120.400 0.128 0.000 2.202 87 K HA 0.395 4.715 4.320 -0.000 0.000 0.264 87 K C -1.154 175.579 176.600 0.222 0.000 1.010 87 K CA -0.369 56.003 56.287 0.141 0.000 0.940 87 K CB 0.640 33.198 32.500 0.097 0.000 0.983 87 K HN 0.442 nan 8.250 nan 0.000 0.475 88 F N 3.345 123.326 119.950 0.051 0.000 2.569 88 F HA 0.418 4.945 4.527 -0.000 0.000 0.312 88 F C -2.288 173.540 175.800 0.047 0.000 1.109 88 F CA -2.052 55.980 58.000 0.054 0.000 0.919 88 F CB 1.090 40.111 39.000 0.036 0.000 1.211 88 F HN 0.418 nan 8.300 nan 0.000 0.446 89 P HA 0.725 nan 4.420 nan 0.000 0.281 89 P C -1.839 175.402 177.300 -0.097 0.000 1.249 89 P CA -0.501 62.172 63.100 -0.713 0.000 0.810 89 P CB 1.681 32.894 31.700 -0.813 0.000 1.008 90 A N 2.137 125.015 122.820 0.097 0.000 2.566 90 A HA 0.614 4.934 4.320 -0.000 0.000 0.297 90 A C -3.025 174.602 177.584 0.072 0.000 1.059 90 A CA -1.326 50.768 52.037 0.095 0.000 0.691 90 A CB 0.786 19.839 19.000 0.089 0.000 1.282 90 A HN 0.344 nan 8.150 nan 0.000 0.401 91 P HA 0.318 nan 4.420 nan 0.000 0.266 91 P C -0.673 176.677 177.300 0.083 0.000 1.195 91 P CA 0.055 62.974 63.100 -0.302 0.000 0.768 91 P CB 0.863 32.362 31.700 -0.334 0.000 0.838 92 V N 3.086 123.121 119.914 0.202 0.000 2.808 92 V HA 0.315 4.435 4.120 -0.000 0.000 0.308 92 V C -1.230 175.045 176.094 0.300 0.000 1.099 92 V CA -0.669 61.783 62.300 0.255 0.000 0.920 92 V CB 1.859 33.837 31.823 0.257 0.000 1.014 92 V HN 0.602 nan 8.190 nan 0.000 0.425 93 H N 6.648 125.827 119.070 0.183 0.000 2.488 93 H HA 0.569 5.125 4.556 -0.000 0.000 0.322 93 H C -1.211 174.086 175.328 -0.051 0.000 1.078 93 H CA -0.319 55.806 56.048 0.129 0.000 1.260 93 H CB 1.407 31.352 29.762 0.305 0.000 1.425 93 H HN 0.592 nan 8.280 nan 0.000 0.471 94 I N 5.188 125.373 120.570 -0.641 0.000 2.465 94 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 94 I C -0.416 175.309 176.117 -0.653 0.000 1.014 94 I CA -0.522 60.417 61.300 -0.602 0.000 1.093 94 I CB 1.598 39.168 38.000 -0.715 0.000 1.267 94 I HN 0.462 nan 8.210 nan 0.000 0.431 95 c N 5.333 123.802 118.600 -0.218 0.000 2.507 95 c HA 0.766 5.336 4.570 -0.000 0.000 0.319 95 c C -0.306 173.805 174.090 0.035 0.000 1.208 95 c CA -0.702 55.583 56.329 -0.072 0.000 1.619 95 c CB 1.902 44.415 42.510 0.003 0.000 2.230 95 c HN 0.576 nan 8.230 nan 0.000 0.492 96 V N 3.766 123.674 119.914 -0.010 0.000 2.686 96 V HA 0.823 4.943 4.120 -0.000 0.000 0.306 96 V C -0.368 175.699 176.094 -0.045 0.000 1.065 96 V CA 0.102 62.299 62.300 -0.173 0.000 0.894 96 V CB 2.239 33.750 31.823 -0.520 0.000 1.004 96 V HN 1.091 nan 8.190 nan 0.000 0.424 97 S N 5.406 121.030 115.700 -0.127 0.000 2.566 97 S HA 0.862 5.332 4.470 -0.000 0.000 0.298 97 S C -1.377 173.022 174.600 -0.334 0.000 1.083 97 S CA -0.668 57.388 58.200 -0.240 0.000 0.978 97 S CB 2.001 65.125 63.200 -0.128 0.000 1.073 97 S HN 1.202 nan 8.310 nan 0.000 0.491 98 W N 1.194 121.966 121.300 -0.880 0.000 3.138 98 W HA 0.623 5.283 4.660 -0.000 0.000 0.331 98 W C -1.581 174.683 176.519 -0.426 0.000 1.166 98 W CA -0.468 56.500 57.345 -0.629 0.000 1.212 98 W CB 1.511 30.573 29.460 -0.662 0.000 1.399 98 W HN 0.908 nan 8.180 nan 0.000 0.514 99 E N 3.459 122.971 120.200 -1.148 0.000 2.216 99 E HA 0.246 4.596 4.350 -0.000 0.000 0.260 99 E C 0.203 175.997 176.600 -1.343 0.000 0.880 99 E CA -0.123 55.705 56.400 -0.953 0.000 0.765 99 E CB 2.292 31.696 29.700 -0.492 0.000 1.174 99 E HN 0.420 nan 8.360 nan 0.000 0.417 100 S N 2.516 117.495 115.700 -1.202 0.000 2.356 100 S HA -0.183 4.287 4.470 -0.000 0.000 0.223 100 S C 1.856 176.212 174.600 -0.407 0.000 1.032 100 S CA 2.209 59.887 58.200 -0.869 0.000 1.005 100 S CB -0.143 62.822 63.200 -0.393 0.000 0.867 100 S HN 0.650 nan 8.310 nan 0.000 0.449 101 S N 1.050 116.574 115.700 -0.293 0.000 2.383 101 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 101 S C 1.973 176.482 174.600 -0.150 0.000 1.030 101 S CA 1.676 59.777 58.200 -0.166 0.000 1.002 101 S CB -0.727 62.402 63.200 -0.117 0.000 0.829 101 S HN 0.728 nan 8.310 nan 0.000 0.467 102 S N -0.467 115.114 115.700 -0.199 0.000 2.506 102 S HA 0.525 4.995 4.470 -0.000 0.000 0.219 102 S C 1.742 176.270 174.600 -0.119 0.000 1.031 102 S CA 0.553 58.670 58.200 -0.139 0.000 0.911 102 S CB -0.232 62.889 63.200 -0.131 0.000 0.812 102 S HN 1.472 nan 8.310 nan 0.000 0.497 103 G N 1.543 110.220 108.800 -0.205 0.000 2.179 103 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 103 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 103 G C 0.079 174.993 174.900 0.024 0.000 0.977 103 G CA 0.162 45.250 45.100 -0.020 0.000 0.641 103 G HN 0.501 nan 8.290 nan 0.000 0.533 104 I N 1.788 122.287 120.570 -0.119 0.000 2.598 104 I HA 0.430 4.599 4.170 -0.000 0.000 0.284 104 I C 0.949 177.070 176.117 0.007 0.000 1.140 104 I CA 0.443 61.718 61.300 -0.041 0.000 1.420 104 I CB 0.583 38.538 38.000 -0.074 0.000 1.387 104 I HN 0.440 nan 8.210 nan 0.000 0.553 105 A N 6.967 129.851 122.820 0.106 0.000 2.303 105 A HA 0.550 4.870 4.320 -0.000 0.000 0.320 105 A C -0.120 177.462 177.584 -0.003 0.000 1.192 105 A CA -0.607 51.486 52.037 0.094 0.000 0.821 105 A CB 0.749 19.835 19.000 0.145 0.000 1.188 105 A HN 0.746 nan 8.150 nan 0.000 0.492 106 E N 1.768 121.932 120.200 -0.060 0.000 2.145 106 E HA 0.422 4.772 4.350 -0.000 0.000 0.262 106 E C -1.590 174.971 176.600 -0.065 0.000 0.883 106 E CA -0.193 56.193 56.400 -0.023 0.000 0.748 106 E CB 1.121 30.909 29.700 0.147 0.000 1.140 106 E HN 0.574 nan 8.360 nan 0.000 0.417 107 F N 2.275 122.205 119.950 -0.033 0.000 2.394 107 F HA 0.367 4.894 4.527 -0.000 0.000 0.340 107 F C -0.458 175.239 175.800 -0.171 0.000 1.105 107 F CA -0.189 57.790 58.000 -0.036 0.000 1.124 107 F CB 0.744 39.696 39.000 -0.081 0.000 1.145 107 F HN 0.381 nan 8.300 nan 0.000 0.505 108 W N 5.600 126.931 121.300 0.052 0.000 2.619 108 W HA 0.559 5.218 4.660 -0.000 0.000 0.327 108 W C -1.343 175.110 176.519 -0.111 0.000 1.027 108 W CA -0.623 56.698 57.345 -0.041 0.000 1.233 108 W CB 1.100 30.526 29.460 -0.056 0.000 1.370 108 W HN 0.019 nan 8.180 nan 0.000 0.453 109 I N 4.861 125.436 120.570 0.010 0.000 2.355 109 I HA 0.163 4.333 4.170 -0.000 0.000 0.288 109 I C 0.194 176.247 176.117 -0.108 0.000 0.999 109 I CA -1.087 60.150 61.300 -0.105 0.000 1.163 109 I CB 1.050 38.935 38.000 -0.192 0.000 1.316 109 I HN 0.554 nan 8.210 nan 0.000 0.454 110 N N 5.140 123.754 118.700 -0.144 0.000 2.727 110 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 110 N C 1.119 176.015 175.510 -1.023 0.000 1.048 110 N CA 1.197 53.931 53.050 -0.526 0.000 0.714 110 N CB -1.030 37.345 38.487 -0.187 0.000 0.959 110 N HN 1.118 nan 8.380 nan 0.000 0.544 111 G N -2.109 106.312 108.800 -0.632 0.000 2.155 111 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.257 111 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.257 111 G C 0.130 175.082 174.900 0.087 0.000 0.983 111 G CA 0.853 45.780 45.100 -0.288 0.000 0.676 111 G HN 0.531 nan 8.290 nan 0.000 0.528 112 T N 3.159 117.737 114.554 0.041 0.000 2.771 112 T HA 0.573 4.923 4.350 -0.000 0.000 0.281 112 T C -2.338 172.271 174.700 -0.152 0.000 0.982 112 T CA -0.946 61.153 62.100 -0.002 0.000 0.978 112 T CB 2.689 71.519 68.868 -0.063 0.000 0.930 112 T HN 0.129 nan 8.240 nan 0.000 0.447 113 P HA 0.236 nan 4.420 nan 0.000 0.276 113 P C -0.412 176.574 177.300 -0.522 0.000 1.235 113 P CA -0.348 62.114 63.100 -1.064 0.000 0.772 113 P CB 0.724 31.630 31.700 -1.322 0.000 0.871 114 L N 2.826 123.792 121.223 -0.428 0.000 2.454 114 L HA 0.306 4.646 4.340 -0.000 0.000 0.256 114 L C 0.721 177.478 176.870 -0.188 0.000 1.136 114 L CA -1.390 53.326 54.840 -0.207 0.000 0.804 114 L CB 0.590 42.603 42.059 -0.077 0.000 1.181 114 L HN 0.110 nan 8.230 nan 0.000 0.469 115 V N 1.583 121.434 119.914 -0.104 0.000 2.557 115 V HA -0.079 4.041 4.120 -0.000 0.000 0.301 115 V C 0.611 176.678 176.094 -0.045 0.000 1.026 115 V CA 0.091 62.346 62.300 -0.075 0.000 1.137 115 V CB -0.227 31.570 31.823 -0.042 0.000 0.917 115 V HN 0.613 nan 8.190 nan 0.000 0.484 116 K N 5.022 125.386 120.400 -0.060 0.000 2.448 116 K HA 0.211 4.531 4.320 -0.000 0.000 0.278 116 K C 0.091 176.697 176.600 0.011 0.000 1.009 116 K CA -0.023 56.248 56.287 -0.027 0.000 0.995 116 K CB 0.427 32.903 32.500 -0.040 0.000 0.917 116 K HN 0.529 nan 8.250 nan 0.000 0.481 117 K N 0.557 120.984 120.400 0.045 0.000 2.331 117 K HA 0.619 4.939 4.320 -0.000 0.000 0.238 117 K C -0.225 176.419 176.600 0.073 0.000 1.058 117 K CA -1.009 55.313 56.287 0.057 0.000 0.871 117 K CB 2.044 34.592 32.500 0.080 0.000 1.292 117 K HN 0.760 nan 8.250 nan 0.000 0.470 118 G N 0.678 109.527 108.800 0.082 0.000 2.746 118 G HA2 0.657 4.617 3.960 -0.000 0.000 0.297 118 G HA3 0.657 4.617 3.960 -0.000 0.000 0.297 118 G C -1.399 173.580 174.900 0.132 0.000 1.426 118 G CA -0.718 44.450 45.100 0.113 0.000 0.989 118 G HN 0.518 nan 8.290 nan 0.000 0.520 119 L N -1.081 120.271 121.223 0.215 0.000 2.612 119 L HA 0.770 5.110 4.340 -0.000 0.000 0.256 119 L C 0.229 177.262 176.870 0.272 0.000 0.949 119 L CA -1.347 53.603 54.840 0.183 0.000 0.867 119 L CB 1.946 44.067 42.059 0.105 0.000 1.417 119 L HN 0.642 nan 8.230 nan 0.000 0.414 120 R N 0.671 121.240 120.500 0.116 0.000 3.422 120 R HA -0.189 4.151 4.340 -0.000 0.000 0.267 120 R C -0.089 176.394 176.300 0.306 0.000 1.074 120 R CA 1.054 57.202 56.100 0.080 0.000 0.718 120 R CB -1.323 28.918 30.300 -0.099 0.000 1.157 120 R HN 0.942 nan 8.270 nan 0.000 0.440 121 Q N 0.413 120.315 119.800 0.170 0.000 2.247 121 Q HA 0.171 4.511 4.340 -0.000 0.000 0.288 121 Q C 1.274 177.294 176.000 0.032 0.000 1.079 121 Q CA 1.509 57.359 55.803 0.078 0.000 0.932 121 Q CB 0.324 29.077 28.738 0.026 0.000 1.133 121 Q HN 0.499 nan 8.270 nan 0.000 0.377 122 G N 3.029 111.804 108.800 -0.042 0.000 2.175 122 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.244 122 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.244 122 G C -0.542 174.156 174.900 -0.337 0.000 0.982 122 G CA 0.187 45.192 45.100 -0.159 0.000 0.641 122 G HN 0.700 nan 8.290 nan 0.000 0.527 123 Y N 0.615 120.767 120.300 -0.246 0.000 2.335 123 Y HA 0.664 5.213 4.550 -0.000 0.000 0.323 123 Y C -0.382 175.390 175.900 -0.214 0.000 1.224 123 Y CA -1.556 56.394 58.100 -0.250 0.000 1.241 123 Y CB 0.599 39.048 38.460 -0.019 0.000 1.235 123 Y HN 0.033 nan 8.280 nan 0.000 0.492 124 F N 4.908 124.519 119.950 -0.565 0.000 2.467 124 F HA 0.405 4.932 4.527 -0.000 0.000 0.336 124 F C -0.236 175.161 175.800 -0.672 0.000 1.123 124 F CA -1.404 56.391 58.000 -0.341 0.000 0.964 124 F CB 0.969 39.855 39.000 -0.190 0.000 1.136 124 F HN 0.386 nan 8.300 nan 0.000 0.447 125 V N 1.168 121.091 119.914 0.015 0.000 2.572 125 V HA 0.281 4.401 4.120 -0.000 0.000 0.291 125 V C 0.447 176.603 176.094 0.103 0.000 1.039 125 V CA -0.549 61.775 62.300 0.040 0.000 1.055 125 V CB 0.603 32.432 31.823 0.010 0.000 0.969 125 V HN 0.674 nan 8.190 nan 0.000 0.482 126 E N 3.424 123.709 120.200 0.142 0.000 2.418 126 E HA 0.410 4.760 4.350 -0.000 0.000 0.261 126 E C 0.542 177.291 176.600 0.248 0.000 1.070 126 E CA 0.658 57.156 56.400 0.164 0.000 0.931 126 E CB 1.556 31.349 29.700 0.155 0.000 0.954 126 E HN 1.070 nan 8.360 nan 0.000 0.439 127 A N 2.132 125.050 122.820 0.164 0.000 2.301 127 A HA 0.208 4.528 4.320 -0.000 0.000 0.287 127 A C 0.072 177.725 177.584 0.115 0.000 1.274 127 A CA -0.223 51.910 52.037 0.159 0.000 0.865 127 A CB 0.132 19.191 19.000 0.098 0.000 1.324 127 A HN 0.645 nan 8.150 nan 0.000 0.508 128 Q N -1.327 118.522 119.800 0.083 0.000 2.437 128 Q HA -0.120 4.220 4.340 -0.000 0.000 0.354 128 Q C -2.356 173.700 176.000 0.093 0.000 1.402 128 Q CA 0.825 56.670 55.803 0.069 0.000 1.020 128 Q CB -1.241 27.534 28.738 0.061 0.000 1.220 128 Q HN 0.590 nan 8.270 nan 0.000 0.368 129 P HA 0.293 nan 4.420 nan 0.000 0.283 129 P C -0.895 176.282 177.300 -0.205 0.000 1.271 129 P CA -0.479 62.495 63.100 -0.212 0.000 0.841 129 P CB 1.140 32.227 31.700 -1.020 0.000 1.122 130 K N 1.823 122.051 120.400 -0.288 0.000 2.240 130 K HA 0.497 4.816 4.320 -0.000 0.000 0.271 130 K C -0.267 176.131 176.600 -0.337 0.000 1.018 130 K CA -0.567 55.493 56.287 -0.379 0.000 0.874 130 K CB 0.967 33.111 32.500 -0.594 0.000 1.098 130 K HN 0.487 nan 8.250 nan 0.000 0.458 131 I N 3.400 123.789 120.570 -0.301 0.000 2.378 131 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 131 I C -0.054 175.903 176.117 -0.267 0.000 0.992 131 I CA -1.142 59.950 61.300 -0.347 0.000 1.154 131 I CB 1.770 39.570 38.000 -0.333 0.000 1.315 131 I HN 0.220 nan 8.210 nan 0.000 0.448 132 V N 5.151 124.886 119.914 -0.299 0.000 2.735 132 V HA 0.650 4.770 4.120 -0.000 0.000 0.310 132 V C -1.185 174.749 176.094 -0.267 0.000 1.061 132 V CA -0.752 61.431 62.300 -0.196 0.000 0.913 132 V CB 2.030 33.787 31.823 -0.109 0.000 1.005 132 V HN 0.461 nan 8.190 nan 0.000 0.428 133 L N 4.525 125.634 121.223 -0.190 0.000 2.329 133 L HA 0.968 5.307 4.340 -0.000 0.000 0.279 133 L C 1.045 177.696 176.870 -0.366 0.000 1.014 133 L CA 1.275 55.969 54.840 -0.244 0.000 0.814 133 L CB 1.216 43.241 42.059 -0.057 0.000 1.257 133 L HN 1.259 nan 8.230 nan 0.000 0.424 134 G N 1.613 110.019 108.800 -0.656 0.000 2.254 134 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.225 134 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.225 134 G C 0.232 174.911 174.900 -0.368 0.000 1.003 134 G CA -0.296 44.318 45.100 -0.809 0.000 0.622 134 G HN 0.465 nan 8.290 nan 0.000 0.507 135 Q N -0.117 119.467 119.800 -0.359 0.000 2.456 135 Q HA 0.563 4.903 4.340 -0.000 0.000 0.283 135 Q C -1.227 174.676 176.000 -0.162 0.000 1.084 135 Q CA -0.771 54.822 55.803 -0.351 0.000 0.801 135 Q CB 1.966 30.131 28.738 -0.954 0.000 1.434 135 Q HN 0.289 nan 8.270 nan 0.000 0.419 136 E N 1.623 121.833 120.200 0.018 0.000 2.197 136 E HA 0.203 4.553 4.350 -0.000 0.000 0.281 136 E C -0.984 175.734 176.600 0.197 0.000 0.995 136 E CA -0.316 56.142 56.400 0.097 0.000 0.808 136 E CB 1.109 30.888 29.700 0.132 0.000 1.093 136 E HN 0.416 nan 8.360 nan 0.000 0.394 137 Q N 2.364 122.244 119.800 0.133 0.000 2.261 137 Q HA 0.138 4.478 4.340 -0.000 0.000 0.252 137 Q C -0.308 175.697 176.000 0.007 0.000 0.915 137 Q CA -0.173 55.692 55.803 0.104 0.000 0.915 137 Q CB 1.004 29.774 28.738 0.054 0.000 1.204 137 Q HN 0.369 nan 8.270 nan 0.000 0.421 138 D N -0.053 120.322 120.400 -0.043 0.000 2.469 138 D HA 0.073 4.713 4.640 -0.000 0.000 0.213 138 D C -0.126 176.142 176.300 -0.052 0.000 1.135 138 D CA 0.395 54.363 54.000 -0.053 0.000 0.834 138 D CB 0.765 41.530 40.800 -0.058 0.000 1.009 138 D HN 0.477 nan 8.370 nan 0.000 0.507 139 S N -1.083 114.574 115.700 -0.071 0.000 2.732 139 S HA 0.309 4.779 4.470 -0.000 0.000 0.293 139 S C -0.711 173.900 174.600 0.019 0.000 1.159 139 S CA -0.805 57.376 58.200 -0.031 0.000 0.847 139 S CB 1.202 64.358 63.200 -0.073 0.000 1.169 139 S HN -0.030 nan 8.310 nan 0.000 0.501 140 Y N 1.715 121.971 120.300 -0.074 0.000 2.517 140 Y HA 0.432 4.982 4.550 -0.000 0.000 0.341 140 Y C 1.394 177.247 175.900 -0.078 0.000 1.247 140 Y CA 0.674 58.737 58.100 -0.062 0.000 1.774 140 Y CB -0.800 37.633 38.460 -0.045 0.000 1.641 140 Y HN 1.300 nan 8.280 nan 0.000 0.457 141 G N 2.088 110.724 108.800 -0.273 0.000 2.179 141 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.220 141 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.220 141 G C 0.319 175.064 174.900 -0.259 0.000 0.990 141 G CA -0.185 44.752 45.100 -0.271 0.000 0.646 141 G HN 1.260 nan 8.290 nan 0.000 0.517 142 G N -1.346 107.198 108.800 -0.426 0.000 2.793 142 G HA2 0.600 4.560 3.960 -0.000 0.000 0.248 142 G HA3 0.600 4.560 3.960 -0.000 0.000 0.248 142 G C -0.137 174.198 174.900 -0.942 0.000 1.198 142 G CA 0.422 44.913 45.100 -1.016 0.000 0.865 142 G HN 0.911 nan 8.290 nan 0.000 0.534 143 K N 0.132 120.053 120.400 -0.798 0.000 3.419 143 K HA -0.142 4.178 4.320 -0.000 0.000 0.272 143 K C -0.589 175.828 176.600 -0.305 0.000 0.973 143 K CA 0.541 56.574 56.287 -0.424 0.000 0.749 143 K CB -1.393 30.973 32.500 -0.224 0.000 1.403 143 K HN 0.240 nan 8.250 nan 0.000 0.456 144 F N 0.606 120.506 119.950 -0.084 0.000 2.399 144 F HA 0.318 4.844 4.527 -0.000 0.000 0.313 144 F C 1.197 176.975 175.800 -0.038 0.000 1.202 144 F CA -0.713 57.241 58.000 -0.077 0.000 1.192 144 F CB 0.412 39.349 39.000 -0.106 0.000 1.256 144 F HN 0.058 nan 8.300 nan 0.000 0.558 145 D N 0.002 120.523 120.400 0.201 0.000 2.686 145 D HA 0.191 4.831 4.640 -0.000 0.000 0.249 145 D C 0.800 177.158 176.300 0.098 0.000 1.260 145 D CA -0.530 53.538 54.000 0.113 0.000 0.910 145 D CB 1.387 42.241 40.800 0.090 0.000 1.323 145 D HN 0.551 nan 8.370 nan 0.000 0.561 146 R N 1.999 122.545 120.500 0.078 0.000 2.103 146 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 146 R C 1.485 177.816 176.300 0.051 0.000 1.142 146 R CA 2.267 58.402 56.100 0.058 0.000 0.960 146 R CB -0.065 30.264 30.300 0.048 0.000 0.858 146 R HN 0.401 nan 8.270 nan 0.000 0.439 147 S N -0.700 115.034 115.700 0.058 0.000 2.603 147 S HA -0.058 4.412 4.470 -0.000 0.000 0.229 147 S C 1.233 175.888 174.600 0.091 0.000 0.972 147 S CA 0.605 58.841 58.200 0.061 0.000 0.935 147 S CB 0.232 63.466 63.200 0.056 0.000 0.769 147 S HN 0.521 nan 8.310 nan 0.000 0.536 148 Q N 1.348 121.213 119.800 0.109 0.000 2.189 148 Q HA 0.211 4.551 4.340 -0.000 0.000 0.223 148 Q C 0.082 176.161 176.000 0.130 0.000 0.828 148 Q CA -0.064 55.834 55.803 0.159 0.000 0.967 148 Q CB 0.939 29.809 28.738 0.220 0.000 1.139 148 Q HN 0.693 nan 8.270 nan 0.000 0.497 149 S N 0.311 116.050 115.700 0.065 0.000 2.560 149 S HA 0.109 4.579 4.470 -0.000 0.000 0.284 149 S C -0.326 174.268 174.600 -0.010 0.000 1.327 149 S CA -0.540 57.661 58.200 0.002 0.000 1.055 149 S CB 0.418 63.604 63.200 -0.024 0.000 0.868 149 S HN 0.235 nan 8.310 nan 0.000 0.506 150 F N 3.270 123.068 119.950 -0.253 0.000 2.411 150 F HA 0.568 5.095 4.527 -0.000 0.000 0.355 150 F C -0.700 174.888 175.800 -0.354 0.000 1.117 150 F CA -0.830 56.934 58.000 -0.394 0.000 1.139 150 F CB 0.730 39.436 39.000 -0.490 0.000 1.120 150 F HN 0.455 nan 8.300 nan 0.000 0.493 151 V N 6.761 126.054 119.914 -1.035 0.000 2.448 151 V HA 0.903 5.023 4.120 -0.000 0.000 0.295 151 V C 0.254 175.706 176.094 -1.070 0.000 1.025 151 V CA 0.168 62.028 62.300 -0.733 0.000 0.859 151 V CB 0.493 32.078 31.823 -0.397 0.000 0.988 151 V HN 1.215 nan 8.190 nan 0.000 0.431 152 G N 4.931 113.355 108.800 -0.628 0.000 2.247 152 G HA2 0.075 4.035 3.960 -0.000 0.000 0.229 152 G HA3 0.075 4.035 3.960 -0.000 0.000 0.229 152 G C -1.214 173.785 174.900 0.165 0.000 1.345 152 G CA -0.699 44.156 45.100 -0.409 0.000 1.100 152 G HN 0.591 nan 8.290 nan 0.000 0.473 153 E N -0.452 119.966 120.200 0.363 0.000 2.222 153 E HA 0.674 5.024 4.350 -0.000 0.000 0.267 153 E C -0.955 176.087 176.600 0.736 0.000 0.884 153 E CA -0.595 56.165 56.400 0.600 0.000 0.764 153 E CB 2.671 32.718 29.700 0.578 0.000 1.169 153 E HN 0.448 nan 8.360 nan 0.000 0.413 154 I N 1.790 122.761 120.570 0.669 0.000 2.498 154 I HA 0.562 4.732 4.170 -0.000 0.000 0.290 154 I C 0.123 176.412 176.117 0.286 0.000 1.032 154 I CA -0.494 61.069 61.300 0.439 0.000 1.073 154 I CB 2.063 40.199 38.000 0.227 0.000 1.251 154 I HN 0.596 nan 8.210 nan 0.000 0.426 155 G N 2.263 111.092 108.800 0.049 0.000 2.733 155 G HA2 0.429 4.389 3.960 -0.000 0.000 0.288 155 G HA3 0.429 4.389 3.960 -0.000 0.000 0.288 155 G C -1.016 173.298 174.900 -0.976 0.000 1.373 155 G CA -0.444 44.348 45.100 -0.513 0.000 0.895 155 G HN 0.580 nan 8.290 nan 0.000 0.479 156 D N -0.742 118.595 120.400 -1.772 0.000 2.697 156 D HA -0.142 4.498 4.640 -0.000 0.000 0.235 156 D C 0.060 175.971 176.300 -0.649 0.000 1.167 156 D CA 0.495 53.879 54.000 -1.026 0.000 0.656 156 D CB -0.477 40.234 40.800 -0.148 0.000 1.025 156 D HN 0.225 nan 8.370 nan 0.000 0.419 157 L N 1.145 121.765 121.223 -1.005 0.000 2.281 157 L HA 0.367 4.707 4.340 -0.000 0.000 0.285 157 L C -0.716 175.933 176.870 -0.368 0.000 1.074 157 L CA -0.204 54.460 54.840 -0.292 0.000 0.817 157 L CB -0.001 42.015 42.059 -0.072 0.000 1.168 157 L HN 0.021 nan 8.230 nan 0.000 0.434 158 Y N 5.032 125.332 120.300 0.000 0.000 2.477 158 Y HA 0.587 5.137 4.550 -0.000 0.000 0.347 158 Y C 0.018 175.679 175.900 -0.399 0.000 0.981 158 Y CA -0.678 57.247 58.100 -0.291 0.000 1.033 158 Y CB 2.176 40.278 38.460 -0.596 0.000 1.245 158 Y HN 0.550 nan 8.280 nan 0.000 0.455 159 M N 3.402 122.804 119.600 -0.331 0.000 2.263 159 M HA 0.432 4.912 4.480 -0.000 0.000 0.295 159 M C -1.991 174.191 176.300 -0.197 0.000 1.028 159 M CA -0.349 54.875 55.300 -0.128 0.000 0.921 159 M CB 1.840 34.467 32.600 0.045 0.000 1.601 159 M HN 0.688 nan 8.290 nan 0.000 0.440 160 W N 2.555 123.978 121.300 0.205 0.000 2.647 160 W HA 0.293 4.953 4.660 -0.000 0.000 0.353 160 W C 0.234 176.874 176.519 0.203 0.000 1.080 160 W CA -0.414 57.035 57.345 0.173 0.000 1.208 160 W CB 1.280 30.811 29.460 0.118 0.000 1.396 160 W HN 0.646 nan 8.180 nan 0.000 0.573 161 D N -0.009 120.626 120.400 0.391 0.000 2.460 161 D HA 0.028 4.668 4.640 -0.000 0.000 0.229 161 D C 0.061 176.508 176.300 0.245 0.000 1.170 161 D CA 0.089 54.274 54.000 0.307 0.000 0.827 161 D CB -0.031 40.906 40.800 0.229 0.000 0.973 161 D HN 0.174 nan 8.370 nan 0.000 0.496 162 S N -1.665 114.180 115.700 0.241 0.000 2.579 162 S HA 0.453 4.923 4.470 -0.000 0.000 0.272 162 S C -0.664 173.957 174.600 0.035 0.000 1.141 162 S CA -0.918 57.345 58.200 0.105 0.000 0.843 162 S CB 1.681 64.919 63.200 0.064 0.000 1.122 162 S HN -0.093 nan 8.310 nan 0.000 0.468 163 V N 2.666 122.551 119.914 -0.050 0.000 2.397 163 V HA 0.224 4.344 4.120 -0.000 0.000 0.262 163 V C -0.155 175.849 176.094 -0.149 0.000 1.047 163 V CA -0.361 61.875 62.300 -0.106 0.000 1.003 163 V CB -0.194 31.555 31.823 -0.124 0.000 1.037 163 V HN 0.726 nan 8.190 nan 0.000 0.480 164 L N 10.167 131.254 121.223 -0.228 0.000 2.455 164 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 164 L C -1.521 175.165 176.870 -0.307 0.000 1.174 164 L CA -0.946 53.681 54.840 -0.357 0.000 0.869 164 L CB 0.391 42.101 42.059 -0.582 0.000 1.130 164 L HN 0.444 nan 8.230 nan 0.000 0.474 165 P HA 0.143 nan 4.420 nan 0.000 0.272 165 P C -2.277 174.821 177.300 -0.337 0.000 1.230 165 P CA -1.379 61.588 63.100 -0.222 0.000 0.788 165 P CB 0.110 31.710 31.700 -0.168 0.000 0.949 166 P HA -0.240 nan 4.420 nan 0.000 0.216 166 P C 1.600 178.656 177.300 -0.408 0.000 1.154 166 P CA 1.834 64.645 63.100 -0.480 0.000 0.865 166 P CB -0.186 31.462 31.700 -0.086 0.000 0.789 167 E N -0.743 119.312 120.200 -0.243 0.000 2.110 167 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 167 E C 1.354 177.816 176.600 -0.230 0.000 0.988 167 E CA 1.360 57.647 56.400 -0.188 0.000 0.804 167 E CB -1.303 28.321 29.700 -0.126 0.000 0.745 167 E HN 0.250 nan 8.360 nan 0.000 0.458 168 N N 0.853 119.374 118.700 -0.297 0.000 2.331 168 N HA -0.014 4.726 4.740 -0.000 0.000 0.180 168 N C 1.877 177.148 175.510 -0.398 0.000 1.019 168 N CA 0.660 53.504 53.050 -0.344 0.000 0.881 168 N CB -0.072 38.163 38.487 -0.421 0.000 0.972 168 N HN 0.220 nan 8.380 nan 0.000 0.435 169 I N 0.823 121.101 120.570 -0.486 0.000 2.202 169 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 169 I C 2.126 178.086 176.117 -0.262 0.000 1.091 169 I CA 0.710 61.718 61.300 -0.487 0.000 1.368 169 I CB -1.092 36.320 38.000 -0.979 0.000 1.058 169 I HN 0.072 nan 8.210 nan 0.000 0.410 170 L N 0.488 121.565 121.223 -0.243 0.000 2.012 170 L HA -0.237 4.102 4.340 -0.000 0.000 0.210 170 L C 2.720 179.552 176.870 -0.063 0.000 1.073 170 L CA 1.466 56.264 54.840 -0.070 0.000 0.748 170 L CB -0.626 41.397 42.059 -0.060 0.000 0.891 170 L HN 0.164 nan 8.230 nan 0.000 0.431 171 S N -0.360 115.267 115.700 -0.120 0.000 2.370 171 S HA -0.241 4.229 4.470 -0.000 0.000 0.226 171 S C 2.169 176.703 174.600 -0.109 0.000 1.033 171 S CA 1.299 59.430 58.200 -0.114 0.000 1.011 171 S CB -0.439 62.686 63.200 -0.126 0.000 0.852 171 S HN 0.531 nan 8.310 nan 0.000 0.457 172 A N 0.669 123.432 122.820 -0.094 0.000 1.877 172 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 172 A C 1.983 179.462 177.584 -0.175 0.000 1.186 172 A CA 1.644 53.675 52.037 -0.010 0.000 0.620 172 A CB -1.017 18.088 19.000 0.175 0.000 0.822 172 A HN 0.564 nan 8.150 nan 0.000 0.443 173 Y N 0.585 120.574 120.300 -0.518 0.000 2.165 173 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 173 Y C 2.298 177.962 175.900 -0.394 0.000 1.155 173 Y CA 2.274 59.876 58.100 -0.830 0.000 1.164 173 Y CB -0.628 37.559 38.460 -0.454 0.000 0.978 173 Y HN 0.439 nan 8.280 nan 0.000 0.513 174 Q N -0.664 118.918 119.800 -0.365 0.000 2.436 174 Q HA 0.095 4.435 4.340 -0.000 0.000 0.209 174 Q C 1.402 177.254 176.000 -0.247 0.000 0.965 174 Q CA 0.920 56.512 55.803 -0.352 0.000 0.910 174 Q CB -0.071 28.550 28.738 -0.196 0.000 0.980 174 Q HN 0.740 nan 8.270 nan 0.000 0.491 175 G N 0.469 109.156 108.800 -0.188 0.000 2.144 175 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 175 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 175 G C 0.304 175.168 174.900 -0.059 0.000 0.988 175 G CA 0.315 45.354 45.100 -0.101 0.000 0.659 175 G HN 0.352 nan 8.290 nan 0.000 0.522 176 T N -0.051 114.458 114.554 -0.075 0.000 3.427 176 T HA 0.624 4.974 4.350 -0.000 0.000 0.306 176 T C -2.087 172.569 174.700 -0.074 0.000 1.733 176 T CA -1.312 60.754 62.100 -0.058 0.000 1.599 176 T CB 2.226 71.062 68.868 -0.054 0.000 0.964 176 T HN 0.277 nan 8.240 nan 0.000 0.701 177 P HA 0.332 nan 4.420 nan 0.000 0.274 177 P C -0.143 177.124 177.300 -0.055 0.000 1.231 177 P CA -0.687 62.339 63.100 -0.124 0.000 0.790 177 P CB 0.965 32.422 31.700 -0.405 0.000 0.951 178 L N 4.467 125.726 121.223 0.061 0.000 2.456 178 L HA 0.218 4.558 4.340 -0.000 0.000 0.272 178 L C -1.673 175.376 176.870 0.298 0.000 1.189 178 L CA -1.177 53.748 54.840 0.142 0.000 0.846 178 L CB -0.917 41.194 42.059 0.086 0.000 1.111 178 L HN 0.333 nan 8.230 nan 0.000 0.475 179 P HA 0.040 nan 4.420 nan 0.000 0.263 179 P C -1.109 176.341 177.300 0.250 0.000 1.175 179 P CA -0.014 63.198 63.100 0.187 0.000 0.761 179 P CB 0.423 32.207 31.700 0.140 0.000 0.794 180 A N 3.338 126.162 122.820 0.006 0.000 2.340 180 A HA 0.448 4.768 4.320 -0.000 0.000 0.331 180 A C 0.916 178.439 177.584 -0.103 0.000 1.140 180 A CA -0.603 51.198 52.037 -0.392 0.000 0.801 180 A CB 0.661 19.047 19.000 -1.023 0.000 1.234 180 A HN 0.590 nan 8.150 nan 0.000 0.469 181 N N 1.339 120.015 118.700 -0.040 0.000 2.205 181 N HA 0.089 4.829 4.740 -0.000 0.000 0.201 181 N C 0.564 176.115 175.510 0.068 0.000 1.128 181 N CA 0.498 53.581 53.050 0.055 0.000 0.867 181 N CB -0.057 38.494 38.487 0.107 0.000 0.996 181 N HN 0.564 nan 8.380 nan 0.000 0.503 182 I N -0.824 119.777 120.570 0.051 0.000 2.899 182 I HA 0.181 4.351 4.170 -0.000 0.000 0.257 182 I C -0.381 175.792 176.117 0.093 0.000 1.115 182 I CA 0.333 61.693 61.300 0.099 0.000 1.451 182 I CB 0.313 38.400 38.000 0.146 0.000 1.251 182 I HN -0.051 nan 8.210 nan 0.000 0.456 183 L N 0.736 121.987 121.223 0.047 0.000 2.436 183 L HA 0.496 4.835 4.340 -0.000 0.000 0.268 183 L C -1.291 175.583 176.870 0.007 0.000 0.974 183 L CA -0.261 54.622 54.840 0.071 0.000 0.826 183 L CB 1.693 43.832 42.059 0.134 0.000 1.291 183 L HN -0.035 nan 8.230 nan 0.000 0.406 184 D N 1.919 122.348 120.400 0.048 0.000 2.855 184 D HA 0.075 4.715 4.640 -0.000 0.000 0.241 184 D C 0.179 176.477 176.300 -0.003 0.000 1.277 184 D CA -0.379 53.651 54.000 0.050 0.000 0.918 184 D CB 1.511 42.397 40.800 0.143 0.000 1.462 184 D HN 0.622 nan 8.370 nan 0.000 0.559 185 W N 2.958 123.907 121.300 -0.585 0.000 2.392 185 W HA -0.133 4.527 4.660 -0.000 0.000 0.279 185 W C 1.210 177.646 176.519 -0.138 0.000 1.225 185 W CA 0.738 57.820 57.345 -0.438 0.000 1.233 185 W CB 0.530 29.560 29.460 -0.717 0.000 1.122 185 W HN 0.582 nan 8.180 nan 0.000 0.561 186 Q N -0.571 119.299 119.800 0.117 0.000 2.432 186 Q HA 0.060 4.400 4.340 -0.000 0.000 0.205 186 Q C 0.505 176.528 176.000 0.038 0.000 0.945 186 Q CA 0.872 56.729 55.803 0.091 0.000 0.924 186 Q CB 0.259 29.111 28.738 0.190 0.000 1.016 186 Q HN 0.081 nan 8.270 nan 0.000 0.503 187 A N 0.573 123.423 122.820 0.051 0.000 3.409 187 A HA 0.347 4.667 4.320 -0.000 0.000 0.282 187 A C -1.366 176.300 177.584 0.136 0.000 1.064 187 A CA -0.517 51.571 52.037 0.085 0.000 0.889 187 A CB 0.217 19.266 19.000 0.082 0.000 1.251 187 A HN 0.171 nan 8.150 nan 0.000 0.538 188 L N 1.077 122.342 121.223 0.070 0.000 2.275 188 L HA 0.501 4.841 4.340 -0.000 0.000 0.288 188 L C -0.220 176.695 176.870 0.075 0.000 1.046 188 L CA -0.236 54.662 54.840 0.096 0.000 0.805 188 L CB 1.087 43.152 42.059 0.010 0.000 1.193 188 L HN 0.473 nan 8.230 nan 0.000 0.426 189 N N 4.362 123.023 118.700 -0.065 0.000 2.437 189 N HA 0.252 4.992 4.740 -0.000 0.000 0.243 189 N C -1.454 174.008 175.510 -0.080 0.000 1.041 189 N CA -0.106 52.745 53.050 -0.331 0.000 0.940 189 N CB 0.213 38.329 38.487 -0.619 0.000 1.133 189 N HN 0.502 nan 8.380 nan 0.000 0.506 190 Y N -0.104 120.125 120.300 -0.118 0.000 2.605 190 Y HA 0.686 5.236 4.550 -0.000 0.000 0.343 190 Y C -0.739 175.109 175.900 -0.087 0.000 1.036 190 Y CA -1.182 56.883 58.100 -0.059 0.000 1.065 190 Y CB 1.300 39.799 38.460 0.066 0.000 1.288 190 Y HN 0.205 nan 8.280 nan 0.000 0.481 191 E N 2.184 122.426 120.200 0.070 0.000 2.255 191 E HA 0.423 4.773 4.350 -0.000 0.000 0.256 191 E C -1.427 175.146 176.600 -0.044 0.000 0.887 191 E CA -0.544 55.839 56.400 -0.029 0.000 0.782 191 E CB 1.966 31.622 29.700 -0.073 0.000 1.214 191 E HN 0.617 nan 8.360 nan 0.000 0.417 192 I N 3.820 124.385 120.570 -0.008 0.000 2.396 192 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 192 I C 0.026 176.045 176.117 -0.164 0.000 1.056 192 I CA -0.191 61.045 61.300 -0.107 0.000 1.365 192 I CB 0.284 38.276 38.000 -0.012 0.000 1.407 192 I HN 0.189 nan 8.210 nan 0.000 0.509 193 R N 5.463 125.780 120.500 -0.305 0.000 2.388 193 R HA 0.616 4.956 4.340 -0.000 0.000 0.314 193 R C 0.199 176.385 176.300 -0.189 0.000 0.959 193 R CA -0.328 55.585 56.100 -0.311 0.000 0.851 193 R CB 1.264 31.189 30.300 -0.625 0.000 1.168 193 R HN 0.929 nan 8.270 nan 0.000 0.472 194 G N 2.228 111.002 108.800 -0.044 0.000 2.508 194 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.220 194 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.220 194 G C -1.239 173.725 174.900 0.106 0.000 1.287 194 G CA -0.489 44.640 45.100 0.049 0.000 0.916 194 G HN 0.478 nan 8.290 nan 0.000 0.574 195 Y N 1.560 121.851 120.300 -0.015 0.000 2.594 195 Y HA 0.546 5.096 4.550 -0.000 0.000 0.344 195 Y C 0.331 176.200 175.900 -0.053 0.000 1.185 195 Y CA -0.846 57.242 58.100 -0.021 0.000 1.565 195 Y CB -0.154 38.307 38.460 0.002 0.000 1.415 195 Y HN 0.583 nan 8.280 nan 0.000 0.488 196 V N 7.158 126.991 119.914 -0.136 0.000 2.577 196 V HA 0.416 4.536 4.120 -0.000 0.000 0.303 196 V C -0.546 175.413 176.094 -0.224 0.000 1.042 196 V CA -0.980 61.105 62.300 -0.358 0.000 0.872 196 V CB 2.014 33.540 31.823 -0.496 0.000 0.998 196 V HN 0.297 nan 8.190 nan 0.000 0.423 197 I N 5.016 125.435 120.570 -0.251 0.000 2.433 197 I HA 0.508 4.678 4.170 -0.000 0.000 0.292 197 I C -0.078 176.009 176.117 -0.049 0.000 1.001 197 I CA -0.740 60.497 61.300 -0.105 0.000 1.119 197 I CB 1.974 39.913 38.000 -0.102 0.000 1.289 197 I HN 0.478 nan 8.210 nan 0.000 0.438 198 I N 6.301 126.861 120.570 -0.015 0.000 2.371 198 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 198 I C 0.416 176.512 176.117 -0.036 0.000 1.028 198 I CA -0.146 61.120 61.300 -0.056 0.000 1.345 198 I CB 0.438 38.368 38.000 -0.116 0.000 1.407 198 I HN 0.341 nan 8.210 nan 0.000 0.501 199 K N 6.521 126.909 120.400 -0.020 0.000 2.482 199 K HA 0.529 4.849 4.320 -0.000 0.000 0.257 199 K C -2.678 173.926 176.600 0.005 0.000 0.969 199 K CA -2.030 54.262 56.287 0.008 0.000 0.842 199 K CB 2.109 34.636 32.500 0.045 0.000 1.359 199 K HN 0.072 nan 8.250 nan 0.000 0.441 200 P HA 0.032 nan 4.420 nan 0.000 0.266 200 P C -0.459 176.826 177.300 -0.024 0.000 1.195 200 P CA -0.422 62.670 63.100 -0.013 0.000 0.768 200 P CB 0.332 32.026 31.700 -0.009 0.000 0.838 201 L N 5.186 126.351 121.223 -0.097 0.000 2.369 201 L HA 0.133 4.473 4.340 -0.000 0.000 0.279 201 L C 0.719 177.424 176.870 -0.276 0.000 1.108 201 L CA 0.333 55.004 54.840 -0.283 0.000 0.852 201 L CB 0.268 42.081 42.059 -0.409 0.000 1.169 201 L HN 0.275 nan 8.230 nan 0.000 0.452 202 V N 2.855 122.627 119.914 -0.236 0.000 3.528 202 V HA 0.160 4.280 4.120 -0.000 0.000 0.294 202 V C 0.783 176.894 176.094 0.028 0.000 1.404 202 V CA 0.145 62.420 62.300 -0.041 0.000 1.065 202 V CB -0.299 31.587 31.823 0.104 0.000 0.904 202 V HN 0.962 nan 8.190 nan 0.000 0.435 203 W N -0.868 120.445 121.300 0.021 0.000 3.132 203 W HA 0.624 5.284 4.660 -0.000 0.000 0.364 203 W C 0.032 176.507 176.519 -0.074 0.000 1.129 203 W CA -0.590 56.725 57.345 -0.050 0.000 1.815 203 W CB -0.600 28.766 29.460 -0.157 0.000 1.099 203 W HN 0.035 nan 8.180 nan 0.000 0.605 204 V N 0.000 119.832 119.914 -0.137 0.000 2.409 204 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 204 V CA 0.000 62.239 62.300 -0.102 0.000 1.235 204 V CB 0.000 31.692 31.823 -0.219 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556