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 3cuc_1_A DATA FIRST_RESID 4 DATA SEQUENCE SNIKQLYSKW KSLQPLKPED LKRWNDKFKL EFNYNSNHLE GNTLTYGQTK DATA SEQUENCE LLLXFGETSG NASLKDYEEX KAHNVGLEXI KQEAQDKERP LTESFIRELN DATA SEQUENCE RTILVQDYWK XXXXXXXXXX XXXXXVGEYK SRPNSVLTXX GEVFSYASPE DATA SEQUENCE ETPAFXTSLV DWYNLEADKG ILTPVELAAL LHYRYIRIHP FEDGNGRIAR DATA SEQUENCE LLVNFVLHRY GYPXIVIHSE DKSNYLNILH QCDVEAGLTP SDGANATLND DATA SEQUENCE ILPFVNYLSS CLIRSLTLAI KAAKGESIE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.615 174.600 0.025 0.000 1.055 4 S CA 0.000 58.213 58.200 0.021 0.000 1.107 4 S CB 0.000 63.210 63.200 0.017 0.000 0.593 5 N N 1.648 120.362 118.700 0.023 0.000 2.106 5 N HA 0.062 4.802 4.740 0.001 0.000 0.188 5 N C 1.603 177.132 175.510 0.031 0.000 1.029 5 N CA 1.945 55.009 53.050 0.023 0.000 0.848 5 N CB -0.305 38.194 38.487 0.019 0.000 1.007 5 N HN 0.654 nan 8.380 nan 0.000 0.423 6 I N 0.153 120.742 120.570 0.032 0.000 2.315 6 I HA -0.203 3.968 4.170 0.001 0.000 0.248 6 I C 1.711 177.875 176.117 0.079 0.000 1.117 6 I CA 1.227 62.553 61.300 0.044 0.000 1.404 6 I CB -0.016 38.000 38.000 0.028 0.000 1.071 6 I HN 0.131 nan 8.210 nan 0.000 0.419 7 K N -0.048 120.393 120.400 0.069 0.000 2.148 7 K HA -0.218 4.103 4.320 0.001 0.000 0.204 7 K C 2.119 178.790 176.600 0.117 0.000 1.050 7 K CA 1.305 57.652 56.287 0.101 0.000 0.942 7 K CB -0.114 32.423 32.500 0.063 0.000 0.724 7 K HN 0.457 nan 8.250 nan 0.000 0.446 8 Q N 0.892 120.736 119.800 0.073 0.000 2.083 8 Q HA -0.072 4.269 4.340 0.001 0.000 0.198 8 Q C 2.050 178.082 176.000 0.053 0.000 0.969 8 Q CA 0.923 56.758 55.803 0.052 0.000 0.838 8 Q CB 0.119 28.877 28.738 0.032 0.000 0.900 8 Q HN 0.256 nan 8.270 nan 0.000 0.436 9 L N -0.411 120.849 121.223 0.062 0.000 2.017 9 L HA -0.209 4.132 4.340 0.001 0.000 0.208 9 L C 2.378 179.301 176.870 0.089 0.000 1.073 9 L CA 1.372 56.245 54.840 0.054 0.000 0.745 9 L CB -0.607 41.473 42.059 0.035 0.000 0.894 9 L HN 0.357 nan 8.230 nan 0.000 0.432 10 Y N 0.249 120.547 120.300 -0.003 0.000 2.128 10 Y HA -0.339 4.212 4.550 0.001 0.000 0.284 10 Y C 3.034 178.952 175.900 0.031 0.000 1.154 10 Y CA 1.754 59.852 58.100 -0.003 0.000 1.149 10 Y CB -0.466 37.967 38.460 -0.045 0.000 0.976 10 Y HN 0.134 nan 8.280 nan 0.000 0.505 11 S N -0.306 115.391 115.700 -0.005 0.000 2.374 11 S HA -0.288 4.183 4.470 0.001 0.000 0.227 11 S C 2.178 176.697 174.600 -0.136 0.000 1.037 11 S CA 1.960 60.102 58.200 -0.097 0.000 1.024 11 S CB -0.499 62.700 63.200 -0.001 0.000 0.861 11 S HN 0.459 nan 8.310 nan 0.000 0.456 12 K N 1.058 121.421 120.400 -0.061 0.000 2.057 12 K HA -0.078 4.242 4.320 0.001 0.000 0.207 12 K C 1.985 178.544 176.600 -0.070 0.000 1.049 12 K CA 1.643 57.898 56.287 -0.054 0.000 0.931 12 K CB -0.827 31.667 32.500 -0.010 0.000 0.714 12 K HN 0.739 nan 8.250 nan 0.000 0.440 13 W N 1.392 122.530 121.300 -0.270 0.000 2.355 13 W HA -0.216 4.444 4.660 0.001 0.000 0.309 13 W C 1.188 177.487 176.519 -0.366 0.000 1.206 13 W CA 1.288 58.441 57.345 -0.319 0.000 1.284 13 W CB -0.102 29.144 29.460 -0.357 0.000 1.145 13 W HN -0.017 nan 8.180 nan 0.000 0.502 14 K N 0.807 120.847 120.400 -0.600 0.000 2.152 14 K HA -0.176 4.145 4.320 0.001 0.000 0.206 14 K C 2.226 178.543 176.600 -0.473 0.000 1.048 14 K CA 1.907 57.797 56.287 -0.663 0.000 0.933 14 K CB -0.836 31.312 32.500 -0.586 0.000 0.721 14 K HN 0.322 nan 8.250 nan 0.000 0.447 15 S N 0.431 115.927 115.700 -0.339 0.000 2.453 15 S HA -0.038 4.433 4.470 0.001 0.000 0.231 15 S C 1.862 176.310 174.600 -0.254 0.000 1.005 15 S CA 0.568 58.623 58.200 -0.243 0.000 0.949 15 S CB -0.242 62.859 63.200 -0.164 0.000 0.774 15 S HN 0.228 nan 8.310 nan 0.000 0.510 16 L N 0.735 121.762 121.223 -0.327 0.000 2.592 16 L HA 0.228 4.569 4.340 0.001 0.000 0.227 16 L C 0.447 177.085 176.870 -0.387 0.000 1.127 16 L CA -0.105 54.555 54.840 -0.300 0.000 0.884 16 L CB -0.150 41.758 42.059 -0.251 0.000 1.065 16 L HN 0.241 nan 8.230 nan 0.000 0.457 17 Q N 2.193 121.696 119.800 -0.495 0.000 2.304 17 Q HA 0.278 4.619 4.340 0.001 0.000 0.260 17 Q C -1.954 173.875 176.000 -0.284 0.000 0.965 17 Q CA -1.354 54.168 55.803 -0.469 0.000 0.898 17 Q CB 0.414 28.827 28.738 -0.542 0.000 1.196 17 Q HN 0.058 nan 8.270 nan 0.000 0.402 18 P HA 0.320 nan 4.420 nan 0.000 0.286 18 P C -0.708 176.483 177.300 -0.182 0.000 1.261 18 P CA -0.726 62.248 63.100 -0.211 0.000 0.821 18 P CB 0.862 32.482 31.700 -0.134 0.000 1.013 19 L N 1.952 123.072 121.223 -0.172 0.000 2.439 19 L HA 0.177 4.518 4.340 0.001 0.000 0.269 19 L C 1.186 178.029 176.870 -0.046 0.000 1.179 19 L CA 0.207 54.987 54.840 -0.101 0.000 0.828 19 L CB -0.238 41.791 42.059 -0.050 0.000 1.106 19 L HN 0.321 nan 8.230 nan 0.000 0.467 20 K N 5.008 125.391 120.400 -0.029 0.000 2.511 20 K HA -0.029 4.291 4.320 0.001 0.000 0.280 20 K C -1.381 175.229 176.600 0.017 0.000 1.008 20 K CA -0.749 55.534 56.287 -0.008 0.000 1.050 20 K CB 0.290 32.789 32.500 -0.002 0.000 0.889 20 K HN 0.414 nan 8.250 nan 0.000 0.484 21 P HA -0.261 nan 4.420 nan 0.000 0.217 21 P C 0.773 178.104 177.300 0.051 0.000 1.148 21 P CA 1.459 64.580 63.100 0.035 0.000 0.828 21 P CB 0.193 31.907 31.700 0.023 0.000 0.783 22 E N 0.195 120.421 120.200 0.044 0.000 2.152 22 E HA -0.161 4.189 4.350 0.001 0.000 0.192 22 E C 1.300 177.945 176.600 0.075 0.000 0.983 22 E CA 1.038 57.469 56.400 0.052 0.000 0.818 22 E CB -1.066 28.657 29.700 0.039 0.000 0.758 22 E HN 0.207 nan 8.360 nan 0.000 0.467 23 D N 1.184 121.630 120.400 0.076 0.000 2.117 23 D HA -0.099 4.541 4.640 0.001 0.000 0.198 23 D C 2.153 178.551 176.300 0.163 0.000 0.982 23 D CA 0.728 54.791 54.000 0.105 0.000 0.828 23 D CB -0.240 40.606 40.800 0.076 0.000 0.967 23 D HN 0.166 nan 8.370 nan 0.000 0.464 24 L N 1.455 122.767 121.223 0.147 0.000 2.046 24 L HA -0.138 4.202 4.340 0.001 0.000 0.208 24 L C 2.107 179.119 176.870 0.236 0.000 1.077 24 L CA 1.771 56.739 54.840 0.212 0.000 0.747 24 L CB -0.412 41.734 42.059 0.146 0.000 0.896 24 L HN -0.148 nan 8.230 nan 0.000 0.432 25 K N -0.729 119.763 120.400 0.152 0.000 2.057 25 K HA -0.190 4.131 4.320 0.001 0.000 0.207 25 K C 2.280 178.953 176.600 0.122 0.000 1.049 25 K CA 1.424 57.782 56.287 0.118 0.000 0.931 25 K CB -0.097 32.447 32.500 0.073 0.000 0.714 25 K HN 0.272 nan 8.250 nan 0.000 0.440 26 R N -0.115 120.470 120.500 0.140 0.000 2.083 26 R HA -0.185 4.156 4.340 0.001 0.000 0.237 26 R C 2.211 178.621 176.300 0.183 0.000 1.137 26 R CA 1.934 58.119 56.100 0.141 0.000 0.951 26 R CB -0.560 29.828 30.300 0.147 0.000 0.851 26 R HN 0.524 nan 8.270 nan 0.000 0.434 27 W N 2.147 123.507 121.300 0.100 0.000 2.354 27 W HA -0.212 4.449 4.660 0.001 0.000 0.315 27 W C 1.147 177.755 176.519 0.148 0.000 1.206 27 W CA 1.331 58.747 57.345 0.118 0.000 1.290 27 W CB -0.383 29.149 29.460 0.120 0.000 1.152 27 W HN 0.102 nan 8.180 nan 0.000 0.489 28 N N 1.142 119.830 118.700 -0.020 0.000 2.104 28 N HA -0.189 4.552 4.740 0.001 0.000 0.190 28 N C 1.111 176.580 175.510 -0.067 0.000 1.024 28 N CA 2.055 55.052 53.050 -0.089 0.000 0.853 28 N CB -0.961 37.580 38.487 0.090 0.000 1.008 28 N HN 0.172 nan 8.380 nan 0.000 0.424 29 D N 0.901 121.287 120.400 -0.024 0.000 2.092 29 D HA -0.137 4.504 4.640 0.001 0.000 0.193 29 D C 1.861 178.127 176.300 -0.056 0.000 0.994 29 D CA 0.959 54.945 54.000 -0.023 0.000 0.828 29 D CB -0.170 40.630 40.800 0.000 0.000 0.963 29 D HN 0.278 nan 8.370 nan 0.000 0.450 30 K N -0.362 119.992 120.400 -0.077 0.000 2.063 30 K HA -0.165 4.156 4.320 0.001 0.000 0.208 30 K C 2.207 178.713 176.600 -0.157 0.000 1.048 30 K CA 0.780 57.018 56.287 -0.083 0.000 0.928 30 K CB -0.291 32.177 32.500 -0.054 0.000 0.713 30 K HN 0.095 nan 8.250 nan 0.000 0.442 31 F N 1.905 121.568 119.950 -0.478 0.000 2.113 31 F HA -0.170 4.357 4.527 0.001 0.000 0.297 31 F C 2.280 177.998 175.800 -0.135 0.000 1.103 31 F CA 1.724 59.453 58.000 -0.452 0.000 1.248 31 F CB -0.227 38.315 39.000 -0.764 0.000 0.999 31 F HN -0.090 nan 8.300 nan 0.000 0.475 32 K N 0.184 120.497 120.400 -0.145 0.000 2.074 32 K HA -0.215 4.106 4.320 0.001 0.000 0.209 32 K C 2.144 178.661 176.600 -0.138 0.000 1.048 32 K CA 1.582 57.806 56.287 -0.104 0.000 0.926 32 K CB -0.469 32.036 32.500 0.009 0.000 0.713 32 K HN 0.304 nan 8.250 nan 0.000 0.444 33 L N 1.755 122.903 121.223 -0.124 0.000 1.976 33 L HA -0.172 4.169 4.340 0.001 0.000 0.209 33 L C 2.023 178.847 176.870 -0.078 0.000 1.071 33 L CA 1.928 56.698 54.840 -0.117 0.000 0.746 33 L CB -0.935 41.058 42.059 -0.111 0.000 0.890 33 L HN 0.315 nan 8.230 nan 0.000 0.432 34 E N -1.368 118.794 120.200 -0.063 0.000 2.106 34 E HA -0.236 4.115 4.350 0.001 0.000 0.192 34 E C 2.021 178.591 176.600 -0.049 0.000 0.984 34 E CA 0.916 57.331 56.400 0.026 0.000 0.806 34 E CB -0.174 29.535 29.700 0.016 0.000 0.750 34 E HN 0.372 nan 8.360 nan 0.000 0.458 35 F N 2.904 122.578 119.950 -0.460 0.000 2.084 35 F HA -0.121 4.407 4.527 0.001 0.000 0.296 35 F C 1.912 177.584 175.800 -0.213 0.000 1.111 35 F CA 1.230 58.953 58.000 -0.461 0.000 1.224 35 F CB -0.408 38.035 39.000 -0.929 0.000 0.991 35 F HN -0.104 nan 8.300 nan 0.000 0.471 36 N N -0.389 118.135 118.700 -0.293 0.000 2.069 36 N HA -0.276 4.464 4.740 0.001 0.000 0.191 36 N C 1.915 177.236 175.510 -0.315 0.000 1.031 36 N CA 1.830 54.680 53.050 -0.334 0.000 0.852 36 N CB -1.060 37.375 38.487 -0.086 0.000 1.018 36 N HN 0.474 nan 8.380 nan 0.000 0.423 37 Y N 2.305 122.471 120.300 -0.225 0.000 2.089 37 Y HA -0.132 4.419 4.550 0.001 0.000 0.282 37 Y C 2.182 178.019 175.900 -0.106 0.000 1.139 37 Y CA 1.666 59.696 58.100 -0.116 0.000 1.123 37 Y CB -0.491 37.970 38.460 0.002 0.000 0.980 37 Y HN 0.057 nan 8.280 nan 0.000 0.493 38 N N -0.564 118.117 118.700 -0.030 0.000 2.142 38 N HA -0.196 4.545 4.740 0.001 0.000 0.186 38 N C 2.136 177.528 175.510 -0.197 0.000 1.023 38 N CA 1.488 54.487 53.050 -0.084 0.000 0.852 38 N CB -0.544 37.941 38.487 -0.004 0.000 0.998 38 N HN 0.363 nan 8.380 nan 0.000 0.424 39 S N 1.076 116.563 115.700 -0.355 0.000 2.382 39 S HA -0.056 4.415 4.470 0.001 0.000 0.228 39 S C 1.557 175.935 174.600 -0.371 0.000 1.027 39 S CA 1.299 59.269 58.200 -0.384 0.000 0.991 39 S CB -0.123 62.639 63.200 -0.730 0.000 0.823 39 S HN 0.330 nan 8.310 nan 0.000 0.469 40 N N -0.578 117.826 118.700 -0.492 0.000 2.300 40 N HA 0.025 4.766 4.740 0.001 0.000 0.179 40 N C 1.614 176.954 175.510 -0.282 0.000 1.016 40 N CA 0.929 53.749 53.050 -0.384 0.000 0.876 40 N CB -0.247 37.992 38.487 -0.412 0.000 0.979 40 N HN 0.455 nan 8.380 nan 0.000 0.432 41 H N 0.392 119.212 119.070 -0.416 0.000 2.387 41 H HA 0.099 4.656 4.556 0.001 0.000 0.299 41 H C 1.712 176.930 175.328 -0.183 0.000 1.090 41 H CA 1.084 56.909 56.048 -0.372 0.000 1.332 41 H CB -0.035 29.370 29.762 -0.596 0.000 1.386 41 H HN 0.103 nan 8.280 nan 0.000 0.516 42 L N 0.230 121.442 121.223 -0.018 0.000 2.189 42 L HA -0.167 4.174 4.340 0.001 0.000 0.214 42 L C 1.267 178.139 176.870 0.003 0.000 1.097 42 L CA 1.247 56.114 54.840 0.046 0.000 0.764 42 L CB -0.067 42.063 42.059 0.117 0.000 0.900 42 L HN 0.356 nan 8.230 nan 0.000 0.436 43 E N -0.498 119.665 120.200 -0.063 0.000 2.451 43 E HA 0.167 4.518 4.350 0.001 0.000 0.194 43 E C 1.283 177.817 176.600 -0.111 0.000 1.027 43 E CA 0.674 57.037 56.400 -0.062 0.000 0.914 43 E CB 0.706 30.373 29.700 -0.055 0.000 1.054 43 E HN 0.408 nan 8.360 nan 0.000 0.461 44 G N 2.103 110.797 108.800 -0.177 0.000 2.157 44 G HA2 -0.264 3.696 3.960 0.001 0.000 0.239 44 G HA3 -0.264 3.696 3.960 0.001 0.000 0.239 44 G C 0.277 175.006 174.900 -0.285 0.000 0.982 44 G CA -0.009 44.959 45.100 -0.219 0.000 0.650 44 G HN 0.271 nan 8.290 nan 0.000 0.527 45 N N 1.324 119.829 118.700 -0.325 0.000 2.447 45 N HA 0.252 4.993 4.740 0.001 0.000 0.263 45 N C 1.442 176.695 175.510 -0.428 0.000 1.226 45 N CA 1.159 54.022 53.050 -0.311 0.000 0.906 45 N CB 0.830 39.154 38.487 -0.272 0.000 1.060 45 N HN 0.492 nan 8.380 nan 0.000 0.468 46 T N 1.346 115.737 114.554 -0.271 0.000 3.223 46 T HA 0.235 4.586 4.350 0.001 0.000 0.259 46 T C 0.963 175.630 174.700 -0.055 0.000 1.015 46 T CA -0.454 61.531 62.100 -0.192 0.000 0.908 46 T CB -0.371 68.421 68.868 -0.128 0.000 1.054 46 T HN 0.308 nan 8.240 nan 0.000 0.567 47 L N 3.684 124.866 121.223 -0.069 0.000 2.455 47 L HA 0.259 4.600 4.340 0.001 0.000 0.272 47 L C 1.477 178.481 176.870 0.223 0.000 1.174 47 L CA -0.501 54.333 54.840 -0.011 0.000 0.869 47 L CB 0.576 42.580 42.059 -0.092 0.000 1.130 47 L HN 0.456 nan 8.230 nan 0.000 0.474 48 T N -0.325 114.352 114.554 0.206 0.000 2.667 48 T HA -0.066 4.285 4.350 0.001 0.000 0.305 48 T C 0.945 175.839 174.700 0.324 0.000 1.022 48 T CA 0.003 62.277 62.100 0.290 0.000 0.995 48 T CB 0.500 69.468 68.868 0.167 0.000 1.026 48 T HN 0.477 nan 8.240 nan 0.000 0.527 49 Y N 0.884 121.202 120.300 0.029 0.000 2.263 49 Y HA 0.146 4.697 4.550 0.001 0.000 0.292 49 Y C 2.537 178.407 175.900 -0.050 0.000 1.130 49 Y CA 1.826 59.806 58.100 -0.200 0.000 1.179 49 Y CB -0.901 37.306 38.460 -0.422 0.000 0.998 49 Y HN 0.834 nan 8.280 nan 0.000 0.532 50 G N -0.585 108.265 108.800 0.083 0.000 2.414 50 G HA2 -0.258 3.703 3.960 0.001 0.000 0.215 50 G HA3 -0.258 3.703 3.960 0.001 0.000 0.215 50 G C 1.447 176.370 174.900 0.038 0.000 1.188 50 G CA 0.841 45.965 45.100 0.040 0.000 0.783 50 G HN 0.432 nan 8.290 nan 0.000 0.537 51 Q N -0.286 119.569 119.800 0.091 0.000 2.112 51 Q HA -0.132 4.209 4.340 0.001 0.000 0.206 51 Q C 2.842 178.947 176.000 0.176 0.000 0.987 51 Q CA 1.964 57.866 55.803 0.165 0.000 0.858 51 Q CB -0.348 28.472 28.738 0.137 0.000 0.905 51 Q HN 0.450 nan 8.270 nan 0.000 0.420 52 T N 0.727 115.329 114.554 0.081 0.000 2.701 52 T HA -0.147 4.203 4.350 0.001 0.000 0.263 52 T C 1.700 176.377 174.700 -0.039 0.000 1.040 52 T CA 1.305 63.428 62.100 0.039 0.000 1.147 52 T CB -0.139 68.741 68.868 0.021 0.000 0.865 52 T HN 0.247 nan 8.240 nan 0.000 0.426 53 K N 0.875 121.177 120.400 -0.164 0.000 2.009 53 K HA -0.026 4.295 4.320 0.001 0.000 0.210 53 K C 2.239 178.864 176.600 0.041 0.000 1.049 53 K CA 1.218 57.423 56.287 -0.136 0.000 0.929 53 K CB -0.375 32.007 32.500 -0.196 0.000 0.714 53 K HN 0.256 nan 8.250 nan 0.000 0.440 54 L N 1.144 122.405 121.223 0.063 0.000 2.265 54 L HA -0.183 4.157 4.340 0.001 0.000 0.215 54 L C 2.424 179.374 176.870 0.134 0.000 1.117 54 L CA 0.287 55.198 54.840 0.118 0.000 0.782 54 L CB -0.333 41.732 42.059 0.010 0.000 0.914 54 L HN 0.296 nan 8.230 nan 0.000 0.441 55 L N -0.517 120.764 121.223 0.096 0.000 2.007 55 L HA -0.030 4.311 4.340 0.001 0.000 0.205 55 L C 1.279 178.184 176.870 0.059 0.000 1.073 55 L CA 1.389 56.270 54.840 0.069 0.000 0.744 55 L CB -0.088 42.053 42.059 0.137 0.000 0.898 55 L HN -0.033 nan 8.230 nan 0.000 0.435 59 G N 1.883 110.743 108.800 0.100 0.000 2.283 59 G HA2 -0.205 3.756 3.960 0.001 0.000 0.280 59 G HA3 -0.205 3.756 3.960 0.001 0.000 0.280 59 G C -0.233 174.661 174.900 -0.010 0.000 1.029 59 G CA 0.813 45.926 45.100 0.022 0.000 0.840 59 G HN 0.370 nan 8.290 nan 0.000 0.505 60 E N -0.634 119.572 120.200 0.011 0.000 2.202 60 E HA 0.768 5.119 4.350 0.001 0.000 0.272 60 E C 0.709 177.217 176.600 -0.153 0.000 0.951 60 E CA 0.086 56.450 56.400 -0.060 0.000 0.813 60 E CB 1.631 31.312 29.700 -0.032 0.000 1.151 60 E HN 0.981 nan 8.360 nan 0.000 0.398 61 T N -0.549 113.868 114.554 -0.228 0.000 2.929 61 T HA 0.769 5.120 4.350 0.001 0.000 0.284 61 T C -0.195 174.471 174.700 -0.056 0.000 1.014 61 T CA -0.439 61.480 62.100 -0.301 0.000 1.051 61 T CB 1.310 69.874 68.868 -0.507 0.000 1.028 61 T HN 0.587 nan 8.240 nan 0.000 0.485 62 S N -0.037 115.715 115.700 0.088 0.000 2.537 62 S HA 0.786 5.257 4.470 0.001 0.000 0.271 62 S C 0.425 175.098 174.600 0.122 0.000 1.148 62 S CA -0.381 57.865 58.200 0.076 0.000 0.868 62 S CB 1.010 64.237 63.200 0.045 0.000 1.115 62 S HN 2.271 nan 8.310 nan 0.000 0.461 63 G N 2.447 111.293 108.800 0.075 0.000 2.601 63 G HA2 -0.218 3.743 3.960 0.001 0.000 0.252 63 G HA3 -0.218 3.743 3.960 0.001 0.000 0.252 63 G C -0.735 174.215 174.900 0.083 0.000 1.294 63 G CA -0.087 45.054 45.100 0.069 0.000 0.912 63 G HN 1.110 nan 8.290 nan 0.000 0.574 64 N N 0.750 119.487 118.700 0.061 0.000 2.430 64 N HA 0.670 5.411 4.740 0.001 0.000 0.292 64 N C 0.127 175.650 175.510 0.023 0.000 1.051 64 N CA 0.005 53.083 53.050 0.047 0.000 0.917 64 N CB 1.673 40.176 38.487 0.028 0.000 1.164 64 N HN 1.209 nan 8.380 nan 0.000 0.484 65 A N 0.859 123.690 122.820 0.019 0.000 2.511 65 A HA 0.666 4.987 4.320 0.001 0.000 0.293 65 A C -1.230 176.337 177.584 -0.029 0.000 1.098 65 A CA -0.776 51.217 52.037 -0.074 0.000 0.643 65 A CB 0.752 19.593 19.000 -0.265 0.000 1.302 65 A HN 0.545 nan 8.150 nan 0.000 0.446 66 S N -0.529 115.122 115.700 -0.081 0.000 2.578 66 S HA 0.535 5.006 4.470 0.001 0.000 0.301 66 S C 0.764 175.385 174.600 0.036 0.000 1.091 66 S CA -0.221 57.972 58.200 -0.012 0.000 1.032 66 S CB 1.350 64.532 63.200 -0.030 0.000 1.064 66 S HN 1.757 nan 8.310 nan 0.000 0.508 67 L N 2.124 123.404 121.223 0.095 0.000 2.043 67 L HA -0.067 4.273 4.340 0.001 0.000 0.212 67 L C 2.512 179.444 176.870 0.104 0.000 1.075 67 L CA 2.017 56.944 54.840 0.146 0.000 0.752 67 L CB -0.915 41.199 42.059 0.090 0.000 0.891 67 L HN 0.984 nan 8.230 nan 0.000 0.432 68 K N -0.551 119.872 120.400 0.039 0.000 2.074 68 K HA -0.236 4.084 4.320 0.001 0.000 0.209 68 K C 1.788 178.375 176.600 -0.021 0.000 1.048 68 K CA 2.054 58.348 56.287 0.012 0.000 0.926 68 K CB -0.354 32.146 32.500 0.001 0.000 0.713 68 K HN 0.534 nan 8.250 nan 0.000 0.444 69 D N -0.500 119.851 120.400 -0.082 0.000 2.123 69 D HA -0.191 4.450 4.640 0.001 0.000 0.196 69 D C 1.913 178.122 176.300 -0.150 0.000 0.992 69 D CA 1.319 55.221 54.000 -0.164 0.000 0.833 69 D CB -0.185 40.448 40.800 -0.278 0.000 0.954 69 D HN 0.296 nan 8.370 nan 0.000 0.455 70 Y N 1.762 122.053 120.300 -0.015 0.000 2.242 70 Y HA -0.104 4.447 4.550 0.001 0.000 0.291 70 Y C 2.508 178.399 175.900 -0.015 0.000 1.137 70 Y CA 0.667 58.761 58.100 -0.011 0.000 1.181 70 Y CB -0.180 38.278 38.460 -0.004 0.000 0.989 70 Y HN -0.078 nan 8.280 nan 0.000 0.527 71 E N 0.614 120.892 120.200 0.131 0.000 2.047 71 E HA -0.117 4.234 4.350 0.001 0.000 0.191 71 E C 0.708 177.325 176.600 0.028 0.000 0.987 71 E CA 0.685 57.124 56.400 0.065 0.000 0.799 71 E CB -0.388 29.334 29.700 0.038 0.000 0.752 71 E HN 0.569 nan 8.360 nan 0.000 0.449 75 A N 1.527 124.360 122.820 0.021 0.000 1.930 75 A HA -0.171 4.150 4.320 0.001 0.000 0.217 75 A C 1.872 179.452 177.584 -0.008 0.000 1.175 75 A CA 1.696 53.728 52.037 -0.008 0.000 0.627 75 A CB -0.942 18.041 19.000 -0.028 0.000 0.815 75 A HN 0.544 nan 8.150 nan 0.000 0.443 76 H N 0.082 119.107 119.070 -0.075 0.000 2.387 76 H HA -0.154 4.402 4.556 0.001 0.000 0.299 76 H C 2.000 177.295 175.328 -0.054 0.000 1.099 76 H CA 1.909 57.902 56.048 -0.092 0.000 1.315 76 H CB -0.101 29.575 29.762 -0.142 0.000 1.380 76 H HN 0.547 nan 8.280 nan 0.000 0.513 77 N N 0.169 118.905 118.700 0.061 0.000 2.244 77 N HA -0.112 4.629 4.740 0.001 0.000 0.183 77 N C 2.057 177.566 175.510 -0.002 0.000 1.016 77 N CA 1.167 54.242 53.050 0.041 0.000 0.866 77 N CB -0.169 38.349 38.487 0.053 0.000 0.980 77 N HN 0.087 nan 8.380 nan 0.000 0.430 78 V N -0.084 119.818 119.914 -0.019 0.000 2.427 78 V HA -0.093 4.028 4.120 0.001 0.000 0.248 78 V C 2.345 178.411 176.094 -0.047 0.000 1.051 78 V CA 1.874 64.160 62.300 -0.024 0.000 1.048 78 V CB -1.269 30.537 31.823 -0.030 0.000 0.666 78 V HN 0.481 nan 8.190 nan 0.000 0.456 79 G N 0.110 108.843 108.800 -0.112 0.000 2.440 79 G HA2 -0.280 3.680 3.960 0.001 0.000 0.218 79 G HA3 -0.280 3.680 3.960 0.001 0.000 0.218 79 G C 1.582 176.433 174.900 -0.081 0.000 1.154 79 G CA 1.260 46.265 45.100 -0.158 0.000 0.767 79 G HN 0.449 nan 8.290 nan 0.000 0.552 80 L N 0.691 121.869 121.223 -0.076 0.000 2.012 80 L HA 0.084 4.425 4.340 0.001 0.000 0.210 80 L C 1.493 178.411 176.870 0.080 0.000 1.073 80 L CA 1.094 55.980 54.840 0.075 0.000 0.748 80 L CB -0.660 41.506 42.059 0.179 0.000 0.891 80 L HN 0.078 nan 8.230 nan 0.000 0.431 84 K N 1.597 122.071 120.400 0.123 0.000 2.009 84 K HA -0.171 4.150 4.320 0.001 0.000 0.210 84 K C 2.094 178.780 176.600 0.144 0.000 1.049 84 K CA 2.624 58.919 56.287 0.014 0.000 0.929 84 K CB -0.224 32.207 32.500 -0.115 0.000 0.714 84 K HN 0.508 nan 8.250 nan 0.000 0.440 85 Q N 0.795 120.666 119.800 0.118 0.000 2.084 85 Q HA -0.233 4.108 4.340 0.001 0.000 0.202 85 Q C 1.974 178.013 176.000 0.065 0.000 0.978 85 Q CA 1.648 57.507 55.803 0.093 0.000 0.844 85 Q CB 0.093 28.883 28.738 0.087 0.000 0.898 85 Q HN 0.179 nan 8.270 nan 0.000 0.426 86 E N 0.043 120.280 120.200 0.061 0.000 2.051 86 E HA -0.154 4.197 4.350 0.001 0.000 0.192 86 E C 1.735 178.378 176.600 0.072 0.000 0.991 86 E CA 1.504 57.877 56.400 -0.045 0.000 0.799 86 E CB -0.309 29.096 29.700 -0.492 0.000 0.748 86 E HN 0.463 nan 8.360 nan 0.000 0.449 87 A N 0.285 123.156 122.820 0.084 0.000 1.908 87 A HA -0.279 4.041 4.320 0.001 0.000 0.218 87 A C 2.137 179.602 177.584 -0.198 0.000 1.181 87 A CA 1.919 53.775 52.037 -0.301 0.000 0.627 87 A CB -0.667 18.153 19.000 -0.301 0.000 0.818 87 A HN 0.338 nan 8.150 nan 0.000 0.445 88 Q N -0.606 119.170 119.800 -0.040 0.000 2.170 88 Q HA -0.129 4.212 4.340 0.001 0.000 0.203 88 Q C 0.259 176.213 176.000 -0.077 0.000 0.976 88 Q CA 0.938 56.700 55.803 -0.068 0.000 0.858 88 Q CB -0.079 28.671 28.738 0.020 0.000 0.907 88 Q HN 0.584 nan 8.270 nan 0.000 0.433 89 D N 0.611 120.981 120.400 -0.051 0.000 2.455 89 D HA 0.002 4.643 4.640 0.001 0.000 0.234 89 D C 0.046 176.308 176.300 -0.063 0.000 1.224 89 D CA 0.206 54.180 54.000 -0.043 0.000 0.999 89 D CB 0.359 41.145 40.800 -0.022 0.000 1.072 89 D HN 0.028 nan 8.370 nan 0.000 0.514 90 K N 1.324 121.674 120.400 -0.084 0.000 2.280 90 K HA -0.091 4.229 4.320 0.001 0.000 0.202 90 K C 1.206 177.775 176.600 -0.051 0.000 1.047 90 K CA 0.848 57.071 56.287 -0.107 0.000 0.942 90 K CB 0.333 32.769 32.500 -0.106 0.000 0.739 90 K HN 0.438 nan 8.250 nan 0.000 0.457 91 E N 0.439 120.623 120.200 -0.026 0.000 2.489 91 E HA -0.014 4.337 4.350 0.001 0.000 0.193 91 E C 0.127 176.734 176.600 0.011 0.000 1.057 91 E CA -0.101 56.296 56.400 -0.004 0.000 0.866 91 E CB 0.320 30.018 29.700 -0.003 0.000 0.916 91 E HN 0.101 nan 8.360 nan 0.000 0.500 92 R N 2.687 123.193 120.500 0.010 0.000 2.196 92 R HA 0.150 4.491 4.340 0.001 0.000 0.340 92 R C -2.336 174.003 176.300 0.066 0.000 1.043 92 R CA -1.849 54.264 56.100 0.022 0.000 0.883 92 R CB 0.608 30.904 30.300 -0.006 0.000 1.078 92 R HN -0.073 nan 8.270 nan 0.000 0.462 93 P HA -0.018 nan 4.420 nan 0.000 0.274 93 P C -0.687 176.684 177.300 0.118 0.000 1.237 93 P CA -0.604 62.576 63.100 0.135 0.000 0.793 93 P CB 0.690 32.456 31.700 0.110 0.000 0.977 94 L N 2.618 123.950 121.223 0.182 0.000 2.477 94 L HA 0.190 4.531 4.340 0.001 0.000 0.272 94 L C 0.268 177.174 176.870 0.059 0.000 1.157 94 L CA 1.003 55.845 54.840 0.005 0.000 0.889 94 L CB -0.546 41.435 42.059 -0.130 0.000 1.158 94 L HN 0.543 nan 8.230 nan 0.000 0.473 95 T N 0.277 114.863 114.554 0.054 0.000 2.885 95 T HA 0.409 4.760 4.350 0.001 0.000 0.285 95 T C 0.789 175.579 174.700 0.150 0.000 1.019 95 T CA -0.756 61.412 62.100 0.112 0.000 1.010 95 T CB 1.311 70.245 68.868 0.110 0.000 1.022 95 T HN 0.660 nan 8.240 nan 0.000 0.466 96 E N 0.989 121.281 120.200 0.153 0.000 2.118 96 E HA -0.161 4.190 4.350 0.001 0.000 0.195 96 E C 2.241 178.930 176.600 0.149 0.000 0.992 96 E CA 1.578 58.089 56.400 0.184 0.000 0.804 96 E CB -0.105 29.712 29.700 0.195 0.000 0.741 96 E HN 0.830 nan 8.360 nan 0.000 0.458 97 S N 0.741 116.509 115.700 0.113 0.000 2.402 97 S HA -0.175 4.296 4.470 0.001 0.000 0.229 97 S C 1.855 176.511 174.600 0.093 0.000 1.021 97 S CA 0.689 58.936 58.200 0.078 0.000 0.974 97 S CB -0.484 62.755 63.200 0.065 0.000 0.800 97 S HN 0.303 nan 8.310 nan 0.000 0.484 98 F N 2.592 122.535 119.950 -0.011 0.000 2.146 98 F HA 0.098 4.626 4.527 0.001 0.000 0.298 98 F C 1.868 177.638 175.800 -0.051 0.000 1.096 98 F CA 0.864 58.835 58.000 -0.047 0.000 1.275 98 F CB -0.390 38.555 39.000 -0.092 0.000 1.008 98 F HN 0.115 nan 8.300 nan 0.000 0.480 99 I N 0.091 120.631 120.570 -0.049 0.000 2.315 99 I HA -0.272 3.899 4.170 0.001 0.000 0.248 99 I C 2.439 178.544 176.117 -0.020 0.000 1.117 99 I CA 1.252 62.505 61.300 -0.077 0.000 1.404 99 I CB -0.461 37.643 38.000 0.173 0.000 1.071 99 I HN 0.070 nan 8.210 nan 0.000 0.419 100 R N 0.461 121.025 120.500 0.107 0.000 2.075 100 R HA -0.201 4.140 4.340 0.001 0.000 0.232 100 R C 2.245 178.446 176.300 -0.164 0.000 1.126 100 R CA 1.399 57.553 56.100 0.090 0.000 0.963 100 R CB -0.322 30.021 30.300 0.072 0.000 0.858 100 R HN 0.185 nan 8.270 nan 0.000 0.435 101 E N 0.881 120.967 120.200 -0.190 0.000 2.153 101 E HA -0.163 4.188 4.350 0.001 0.000 0.194 101 E C 1.637 178.033 176.600 -0.340 0.000 0.988 101 E CA 0.793 57.054 56.400 -0.231 0.000 0.811 101 E CB -0.116 29.476 29.700 -0.179 0.000 0.746 101 E HN 0.086 nan 8.360 nan 0.000 0.466 102 L N 1.159 122.088 121.223 -0.489 0.000 2.017 102 L HA -0.132 4.208 4.340 0.001 0.000 0.208 102 L C 2.097 178.718 176.870 -0.415 0.000 1.073 102 L CA 1.887 56.424 54.840 -0.505 0.000 0.745 102 L CB -0.913 40.776 42.059 -0.617 0.000 0.894 102 L HN 0.293 nan 8.230 nan 0.000 0.432 103 N N -0.280 118.107 118.700 -0.522 0.000 2.084 103 N HA -0.267 4.474 4.740 0.001 0.000 0.190 103 N C 2.174 177.425 175.510 -0.432 0.000 1.030 103 N CA 1.469 54.136 53.050 -0.638 0.000 0.849 103 N CB -0.059 37.615 38.487 -1.354 0.000 1.012 103 N HN 0.307 nan 8.380 nan 0.000 0.423 104 R N 0.073 120.356 120.500 -0.362 0.000 2.103 104 R HA -0.110 4.231 4.340 0.001 0.000 0.242 104 R C 1.918 178.086 176.300 -0.220 0.000 1.142 104 R CA 2.034 57.978 56.100 -0.260 0.000 0.960 104 R CB -0.264 29.916 30.300 -0.200 0.000 0.858 104 R HN 0.260 nan 8.270 nan 0.000 0.439 105 T N 1.605 116.028 114.554 -0.219 0.000 2.698 105 T HA -0.113 4.238 4.350 0.001 0.000 0.260 105 T C 1.810 176.419 174.700 -0.152 0.000 1.044 105 T CA 1.623 63.621 62.100 -0.170 0.000 1.149 105 T CB -0.257 68.507 68.868 -0.173 0.000 0.864 105 T HN 0.509 nan 8.240 nan 0.000 0.419 106 I N -0.406 120.061 120.570 -0.172 0.000 2.439 106 I HA 0.127 4.298 4.170 0.001 0.000 0.251 106 I C 0.283 176.339 176.117 -0.102 0.000 1.139 106 I CA 1.024 62.255 61.300 -0.115 0.000 1.438 106 I CB -0.531 37.410 38.000 -0.099 0.000 1.085 106 I HN 0.058 nan 8.210 nan 0.000 0.427 107 L N 2.007 123.138 121.223 -0.154 0.000 2.268 107 L HA 0.227 4.568 4.340 0.001 0.000 0.289 107 L C 1.230 177.996 176.870 -0.173 0.000 1.064 107 L CA -0.617 54.128 54.840 -0.159 0.000 0.824 107 L CB 1.560 43.487 42.059 -0.219 0.000 1.202 107 L HN -0.007 nan 8.230 nan 0.000 0.433 108 V N 2.567 122.408 119.914 -0.122 0.000 2.392 108 V HA -0.203 3.918 4.120 0.001 0.000 0.249 108 V C 0.929 176.947 176.094 -0.127 0.000 1.059 108 V CA 1.655 63.893 62.300 -0.103 0.000 1.051 108 V CB -0.876 30.911 31.823 -0.060 0.000 0.658 108 V HN 1.031 nan 8.190 nan 0.000 0.455 109 Q N -2.432 117.271 119.800 -0.163 0.000 2.687 109 Q HA 0.308 4.648 4.340 0.001 0.000 0.295 109 Q C -1.534 174.309 176.000 -0.263 0.000 0.920 109 Q CA -0.967 54.734 55.803 -0.169 0.000 0.766 109 Q CB 1.172 29.857 28.738 -0.089 0.000 1.467 109 Q HN 0.106 nan 8.270 nan 0.000 0.415 110 D N 0.445 120.703 120.400 -0.236 0.000 2.341 110 D HA 0.151 4.792 4.640 0.001 0.000 0.235 110 D C -0.512 175.717 176.300 -0.117 0.000 1.265 110 D CA 1.188 55.020 54.000 -0.280 0.000 0.888 110 D CB 0.333 41.034 40.800 -0.165 0.000 1.192 110 D HN 0.463 nan 8.370 nan 0.000 0.462 111 Y N -2.632 117.589 120.300 -0.132 0.000 2.725 111 Y HA 0.533 5.084 4.550 0.001 0.000 0.333 111 Y C -1.766 174.002 175.900 -0.219 0.000 1.242 111 Y CA -2.066 55.998 58.100 -0.061 0.000 1.059 111 Y CB -0.118 38.347 38.460 0.007 0.000 1.306 111 Y HN 0.314 nan 8.280 nan 0.000 0.454 112 W N 0.923 122.294 121.300 0.119 0.000 2.689 112 W HA 0.775 5.436 4.660 0.001 0.000 0.340 112 W C 0.400 176.849 176.519 -0.118 0.000 1.060 112 W CA -0.333 57.009 57.345 -0.005 0.000 1.218 112 W CB 1.192 30.659 29.460 0.012 0.000 1.410 112 W HN 0.945 nan 8.180 nan 0.000 0.528 130 G N 0.352 109.048 108.800 -0.175 0.000 2.153 130 G HA2 -0.139 3.822 3.960 0.001 0.000 0.252 130 G HA3 -0.139 3.822 3.960 0.001 0.000 0.252 130 G C -0.135 174.811 174.900 0.077 0.000 0.994 130 G CA 0.741 45.774 45.100 -0.112 0.000 0.698 130 G HN 1.198 nan 8.290 nan 0.000 0.521 131 E N -0.850 119.468 120.200 0.197 0.000 2.293 131 E HA 0.476 4.827 4.350 0.001 0.000 0.270 131 E C -0.407 176.359 176.600 0.276 0.000 0.879 131 E CA -0.926 55.549 56.400 0.125 0.000 0.756 131 E CB 1.200 30.927 29.700 0.044 0.000 1.208 131 E HN 0.096 nan 8.360 nan 0.000 0.428 132 Y N 0.916 121.231 120.300 0.024 0.000 2.426 132 Y HA 0.116 4.667 4.550 0.001 0.000 0.344 132 Y C 1.408 177.276 175.900 -0.053 0.000 1.256 132 Y CA -0.341 57.671 58.100 -0.147 0.000 1.451 132 Y CB -0.243 38.096 38.460 -0.201 0.000 1.342 132 Y HN 0.454 nan 8.280 nan 0.000 0.600 133 K N 0.352 120.799 120.400 0.078 0.000 2.489 133 K HA 0.291 4.611 4.320 0.001 0.000 0.278 133 K C 0.832 177.447 176.600 0.026 0.000 1.000 133 K CA 0.395 56.707 56.287 0.041 0.000 1.012 133 K CB -0.345 32.147 32.500 -0.014 0.000 0.903 133 K HN 0.803 nan 8.250 nan 0.000 0.485 134 S N -0.435 115.278 115.700 0.021 0.000 2.599 134 S HA 0.283 4.753 4.470 0.001 0.000 0.236 134 S C 1.297 175.892 174.600 -0.008 0.000 1.077 134 S CA 0.556 58.759 58.200 0.004 0.000 0.906 134 S CB -0.024 63.179 63.200 0.005 0.000 0.804 134 S HN 1.144 nan 8.310 nan 0.000 0.497 135 R N 2.313 122.809 120.500 -0.007 0.000 2.428 135 R HA 0.767 5.108 4.340 0.001 0.000 0.294 135 R C -3.119 173.178 176.300 -0.004 0.000 1.000 135 R CA -2.153 53.941 56.100 -0.010 0.000 0.960 135 R CB -1.438 28.855 30.300 -0.013 0.000 1.076 135 R HN 0.350 nan 8.270 nan 0.000 0.475 136 P HA 0.092 nan 4.420 nan 0.000 0.265 136 P C 0.485 177.812 177.300 0.044 0.000 1.187 136 P CA 0.739 63.846 63.100 0.012 0.000 0.766 136 P CB 0.573 32.275 31.700 0.002 0.000 0.820 137 N N 0.753 119.511 118.700 0.096 0.000 2.276 137 N HA 0.087 4.828 4.740 0.001 0.000 0.212 137 N C 0.613 176.283 175.510 0.267 0.000 1.127 137 N CA -0.237 52.900 53.050 0.144 0.000 0.834 137 N CB -0.080 38.488 38.487 0.136 0.000 1.014 137 N HN 0.312 nan 8.380 nan 0.000 0.491 138 S N -0.287 115.533 115.700 0.200 0.000 2.608 138 S HA 0.576 5.047 4.470 0.001 0.000 0.261 138 S C 0.356 174.994 174.600 0.063 0.000 1.314 138 S CA 0.235 58.500 58.200 0.108 0.000 0.992 138 S CB 1.211 64.401 63.200 -0.017 0.000 0.935 138 S HN 0.992 nan 8.310 nan 0.000 0.564 139 V N -2.710 117.206 119.914 0.003 0.000 2.817 139 V HA 0.782 4.903 4.120 0.001 0.000 0.303 139 V C -0.346 175.746 176.094 -0.003 0.000 1.151 139 V CA -1.095 61.200 62.300 -0.007 0.000 0.929 139 V CB 0.766 32.568 31.823 -0.035 0.000 1.030 139 V HN 0.832 nan 8.190 nan 0.000 0.427 140 L N 2.029 123.248 121.223 -0.007 0.000 2.598 140 L HA 0.949 5.290 4.340 0.001 0.000 0.241 140 L C 1.177 178.049 176.870 0.003 0.000 1.244 140 L CA 0.424 55.266 54.840 0.004 0.000 1.198 140 L CB -0.952 41.103 42.059 -0.007 0.000 1.448 140 L HN 1.538 nan 8.230 nan 0.000 0.406 145 E N 1.307 121.519 120.200 0.020 0.000 2.070 145 E HA 0.608 4.959 4.350 0.001 0.000 0.282 145 E C 0.375 177.007 176.600 0.053 0.000 1.104 145 E CA -0.401 56.012 56.400 0.022 0.000 0.876 145 E CB 0.854 30.573 29.700 0.033 0.000 1.055 145 E HN 0.534 nan 8.360 nan 0.000 0.401 146 V N 2.244 122.158 119.914 0.000 0.000 2.763 146 V HA 0.221 4.342 4.120 0.001 0.000 0.306 146 V C -0.053 176.015 176.094 -0.043 0.000 1.059 146 V CA 0.199 62.494 62.300 -0.009 0.000 1.138 146 V CB 0.148 31.938 31.823 -0.055 0.000 0.940 146 V HN 0.756 nan 8.190 nan 0.000 0.489 147 F N 2.676 122.475 119.950 -0.252 0.000 2.347 147 F HA 0.575 5.102 4.527 0.001 0.000 0.366 147 F C 0.630 176.075 175.800 -0.592 0.000 1.107 147 F CA -0.254 57.487 58.000 -0.432 0.000 1.058 147 F CB 1.139 39.834 39.000 -0.508 0.000 1.236 147 F HN 0.574 nan 8.300 nan 0.000 0.456 148 S N 4.948 120.366 115.700 -0.469 0.000 2.415 148 S HA 0.531 5.002 4.470 0.001 0.000 0.313 148 S C -0.608 173.779 174.600 -0.355 0.000 1.067 148 S CA -0.416 57.576 58.200 -0.347 0.000 1.099 148 S CB -0.223 62.848 63.200 -0.215 0.000 0.991 148 S HN 0.450 nan 8.310 nan 0.000 0.491 149 Y N 1.541 121.798 120.300 -0.071 0.000 2.418 149 Y HA 0.608 5.159 4.550 0.001 0.000 0.327 149 Y C 1.080 176.922 175.900 -0.096 0.000 1.309 149 Y CA -1.006 57.048 58.100 -0.077 0.000 1.423 149 Y CB 0.384 38.799 38.460 -0.076 0.000 1.423 149 Y HN 0.687 nan 8.280 nan 0.000 0.532 150 A N 0.744 123.606 122.820 0.070 0.000 2.531 150 A HA 0.303 4.624 4.320 0.001 0.000 0.236 150 A C 0.357 177.837 177.584 -0.174 0.000 1.062 150 A CA -0.095 51.847 52.037 -0.158 0.000 0.760 150 A CB -0.698 18.131 19.000 -0.285 0.000 0.995 150 A HN 0.725 nan 8.150 nan 0.000 0.501 151 S N 2.542 118.095 115.700 -0.245 0.000 2.585 151 S HA 0.308 4.778 4.470 0.001 0.000 0.273 151 S C -1.890 172.594 174.600 -0.194 0.000 1.339 151 S CA -0.704 57.390 58.200 -0.176 0.000 1.028 151 S CB 0.495 63.596 63.200 -0.165 0.000 0.906 151 S HN 0.474 nan 8.310 nan 0.000 0.528 152 P HA -0.112 nan 4.420 nan 0.000 0.217 152 P C 0.918 178.150 177.300 -0.113 0.000 1.148 152 P CA 1.295 64.333 63.100 -0.103 0.000 0.828 152 P CB 0.024 31.690 31.700 -0.056 0.000 0.783 153 E N -0.161 119.966 120.200 -0.122 0.000 2.046 153 E HA -0.177 4.173 4.350 0.001 0.000 0.190 153 E C 1.942 178.450 176.600 -0.154 0.000 0.982 153 E CA 1.246 57.582 56.400 -0.107 0.000 0.800 153 E CB -0.808 28.838 29.700 -0.089 0.000 0.756 153 E HN 0.539 nan 8.360 nan 0.000 0.449 154 E N 0.139 120.174 120.200 -0.275 0.000 2.442 154 E HA -0.015 4.336 4.350 0.001 0.000 0.195 154 E C 1.255 177.545 176.600 -0.516 0.000 1.030 154 E CA 0.771 56.920 56.400 -0.418 0.000 0.869 154 E CB -0.050 29.243 29.700 -0.678 0.000 0.857 154 E HN 0.012 nan 8.360 nan 0.000 0.505 155 T N 2.404 116.703 114.554 -0.424 0.000 2.635 155 T HA -0.108 4.243 4.350 0.001 0.000 0.267 155 T C -0.785 173.739 174.700 -0.293 0.000 1.040 155 T CA 1.995 63.852 62.100 -0.406 0.000 1.156 155 T CB -1.029 67.584 68.868 -0.425 0.000 0.863 155 T HN 0.302 nan 8.240 nan 0.000 0.430 156 P HA -0.041 nan 4.420 nan 0.000 0.216 156 P C 1.397 178.750 177.300 0.088 0.000 1.150 156 P CA 1.443 64.582 63.100 0.066 0.000 0.837 156 P CB -0.228 31.573 31.700 0.167 0.000 0.786 157 A N -0.767 122.102 122.820 0.081 0.000 1.873 157 A HA -0.096 4.225 4.320 0.001 0.000 0.215 157 A C 1.250 178.987 177.584 0.256 0.000 1.186 157 A CA 0.842 52.973 52.037 0.157 0.000 0.616 157 A CB -1.417 17.680 19.000 0.162 0.000 0.823 157 A HN -0.007 nan 8.150 nan 0.000 0.442 161 S N 1.729 117.512 115.700 0.138 0.000 2.383 161 S HA 0.026 4.496 4.470 0.001 0.000 0.227 161 S C 1.846 176.570 174.600 0.207 0.000 1.026 161 S CA 1.096 59.374 58.200 0.129 0.000 0.981 161 S CB -0.272 62.949 63.200 0.035 0.000 0.818 161 S HN 0.286 nan 8.310 nan 0.000 0.472 162 L N 2.311 123.656 121.223 0.204 0.000 2.027 162 L HA -0.061 4.280 4.340 0.001 0.000 0.206 162 L C 2.354 179.501 176.870 0.462 0.000 1.074 162 L CA 1.596 56.628 54.840 0.320 0.000 0.745 162 L CB -0.667 41.535 42.059 0.239 0.000 0.898 162 L HN 0.298 nan 8.230 nan 0.000 0.433 163 V N -3.431 116.675 119.914 0.320 0.000 2.358 163 V HA -0.176 3.945 4.120 0.001 0.000 0.246 163 V C 2.118 178.386 176.094 0.290 0.000 1.047 163 V CA 1.785 64.263 62.300 0.297 0.000 1.035 163 V CB -1.186 30.762 31.823 0.209 0.000 0.658 163 V HN 0.337 nan 8.190 nan 0.000 0.452 164 D N -0.185 120.362 120.400 0.245 0.000 2.123 164 D HA -0.200 4.441 4.640 0.001 0.000 0.196 164 D C 1.616 178.043 176.300 0.212 0.000 0.992 164 D CA 1.948 56.065 54.000 0.195 0.000 0.833 164 D CB -0.507 40.392 40.800 0.165 0.000 0.954 164 D HN 0.779 nan 8.370 nan 0.000 0.455 165 W N 0.649 122.022 121.300 0.121 0.000 2.355 165 W HA -0.287 4.374 4.660 0.001 0.000 0.309 165 W C 2.284 178.884 176.519 0.135 0.000 1.206 165 W CA 1.387 58.797 57.345 0.108 0.000 1.284 165 W CB -0.870 28.652 29.460 0.104 0.000 1.145 165 W HN 0.068 nan 8.180 nan 0.000 0.502 166 Y N 2.128 122.313 120.300 -0.193 0.000 2.097 166 Y HA -0.301 4.249 4.550 0.001 0.000 0.282 166 Y C 2.310 178.002 175.900 -0.346 0.000 1.152 166 Y CA 2.700 60.475 58.100 -0.541 0.000 1.136 166 Y CB -1.063 37.379 38.460 -0.028 0.000 0.975 166 Y HN -0.068 nan 8.280 nan 0.000 0.498 167 N N 0.470 119.120 118.700 -0.085 0.000 2.289 167 N HA -0.167 4.574 4.740 0.001 0.000 0.184 167 N C 1.803 177.197 175.510 -0.193 0.000 1.016 167 N CA 1.311 54.296 53.050 -0.107 0.000 0.872 167 N CB -0.402 38.140 38.487 0.092 0.000 0.973 167 N HN 0.413 nan 8.380 nan 0.000 0.433 168 L N 1.779 122.880 121.223 -0.203 0.000 2.072 168 L HA -0.064 4.277 4.340 0.001 0.000 0.205 168 L C 2.127 178.837 176.870 -0.267 0.000 1.079 168 L CA 1.469 56.205 54.840 -0.174 0.000 0.752 168 L CB -0.228 41.771 42.059 -0.100 0.000 0.906 168 L HN -0.055 nan 8.230 nan 0.000 0.436 169 E N -0.085 119.830 120.200 -0.475 0.000 2.077 169 E HA -0.202 4.149 4.350 0.001 0.000 0.193 169 E C 2.229 178.587 176.600 -0.404 0.000 0.989 169 E CA 1.277 57.391 56.400 -0.476 0.000 0.800 169 E CB -0.524 28.739 29.700 -0.729 0.000 0.746 169 E HN 0.588 nan 8.360 nan 0.000 0.452 170 A N 1.839 124.364 122.820 -0.491 0.000 1.908 170 A HA -0.225 4.095 4.320 0.001 0.000 0.218 170 A C 1.886 179.370 177.584 -0.167 0.000 1.181 170 A CA 1.938 53.784 52.037 -0.319 0.000 0.627 170 A CB -0.428 18.389 19.000 -0.305 0.000 0.818 170 A HN 0.092 nan 8.150 nan 0.000 0.445 171 D N -0.088 120.221 120.400 -0.151 0.000 2.084 171 D HA -0.153 4.488 4.640 0.001 0.000 0.194 171 D C 2.040 178.288 176.300 -0.087 0.000 0.990 171 D CA 1.848 55.795 54.000 -0.088 0.000 0.826 171 D CB -0.268 40.491 40.800 -0.069 0.000 0.971 171 D HN 0.783 nan 8.370 nan 0.000 0.453 172 K N -0.094 120.241 120.400 -0.108 0.000 2.418 172 K HA 0.110 4.431 4.320 0.001 0.000 0.195 172 K C 1.232 177.776 176.600 -0.094 0.000 1.035 172 K CA 0.838 57.074 56.287 -0.085 0.000 1.003 172 K CB 0.026 32.483 32.500 -0.073 0.000 0.793 172 K HN 0.060 nan 8.250 nan 0.000 0.494 173 G N 2.051 110.772 108.800 -0.131 0.000 2.305 173 G HA2 -0.246 3.715 3.960 0.001 0.000 0.287 173 G HA3 -0.246 3.715 3.960 0.001 0.000 0.287 173 G C 0.469 175.296 174.900 -0.123 0.000 1.036 173 G CA 0.644 45.659 45.100 -0.142 0.000 0.887 173 G HN 0.439 nan 8.290 nan 0.000 0.505 174 I N -0.855 119.646 120.570 -0.116 0.000 2.556 174 I HA 0.183 4.354 4.170 0.001 0.000 0.251 174 I C 1.699 177.760 176.117 -0.093 0.000 1.105 174 I CA 0.223 61.473 61.300 -0.084 0.000 1.436 174 I CB -0.103 37.864 38.000 -0.054 0.000 1.139 174 I HN 0.124 nan 8.210 nan 0.000 0.438 175 L N 1.675 122.831 121.223 -0.111 0.000 2.426 175 L HA 0.098 4.439 4.340 0.001 0.000 0.271 175 L C 0.801 177.573 176.870 -0.163 0.000 1.169 175 L CA -0.299 54.479 54.840 -0.103 0.000 0.836 175 L CB 0.456 42.470 42.059 -0.075 0.000 1.112 175 L HN 0.277 nan 8.230 nan 0.000 0.465 176 T N -0.571 113.899 114.554 -0.141 0.000 2.898 176 T HA 0.147 4.497 4.350 0.001 0.000 0.301 176 T C -1.805 172.742 174.700 -0.256 0.000 1.049 176 T CA -1.468 60.516 62.100 -0.194 0.000 1.095 176 T CB 1.049 69.824 68.868 -0.156 0.000 0.976 176 T HN 0.380 nan 8.240 nan 0.000 0.539 177 P HA -0.077 nan 4.420 nan 0.000 0.218 177 P C 1.657 178.789 177.300 -0.280 0.000 1.148 177 P CA 0.463 63.327 63.100 -0.392 0.000 0.822 177 P CB -0.135 31.187 31.700 -0.629 0.000 0.784 178 V N -0.048 119.670 119.914 -0.327 0.000 2.358 178 V HA -0.233 3.888 4.120 0.001 0.000 0.246 178 V C 2.263 178.308 176.094 -0.083 0.000 1.047 178 V CA 1.811 63.991 62.300 -0.201 0.000 1.035 178 V CB -1.167 30.542 31.823 -0.189 0.000 0.658 178 V HN 0.169 nan 8.190 nan 0.000 0.452 179 E N 0.001 120.162 120.200 -0.064 0.000 2.031 179 E HA -0.251 4.099 4.350 0.001 0.000 0.193 179 E C 2.145 178.813 176.600 0.113 0.000 0.994 179 E CA 1.486 57.897 56.400 0.019 0.000 0.800 179 E CB -0.293 29.411 29.700 0.006 0.000 0.752 179 E HN 0.390 nan 8.360 nan 0.000 0.447 180 L N 0.980 122.252 121.223 0.083 0.000 2.046 180 L HA -0.128 4.212 4.340 0.001 0.000 0.208 180 L C 2.154 179.224 176.870 0.332 0.000 1.077 180 L CA 2.018 56.969 54.840 0.185 0.000 0.747 180 L CB -0.675 41.406 42.059 0.036 0.000 0.896 180 L HN 0.061 nan 8.230 nan 0.000 0.432 181 A N -0.508 122.456 122.820 0.240 0.000 1.877 181 A HA -0.089 4.231 4.320 0.001 0.000 0.216 181 A C 2.465 180.264 177.584 0.358 0.000 1.186 181 A CA 1.853 54.064 52.037 0.290 0.000 0.620 181 A CB -1.204 17.894 19.000 0.163 0.000 0.822 181 A HN 0.567 nan 8.150 nan 0.000 0.443 182 A N -0.811 122.163 122.820 0.257 0.000 1.902 182 A HA -0.052 4.269 4.320 0.001 0.000 0.217 182 A C 2.112 180.043 177.584 0.579 0.000 1.181 182 A CA 1.820 54.054 52.037 0.329 0.000 0.623 182 A CB -0.564 18.487 19.000 0.086 0.000 0.818 182 A HN 0.519 nan 8.150 nan 0.000 0.443 183 L N -1.020 120.490 121.223 0.479 0.000 2.109 183 L HA -0.019 4.322 4.340 0.001 0.000 0.207 183 L C 2.220 179.420 176.870 0.550 0.000 1.086 183 L CA 1.517 56.650 54.840 0.487 0.000 0.760 183 L CB -0.701 41.639 42.059 0.470 0.000 0.910 183 L HN 0.389 nan 8.230 nan 0.000 0.437 184 L N -0.817 120.814 121.223 0.681 0.000 2.017 184 L HA -0.255 4.086 4.340 0.001 0.000 0.208 184 L C 2.666 179.849 176.870 0.521 0.000 1.073 184 L CA 2.027 57.254 54.840 0.644 0.000 0.745 184 L CB -1.095 41.309 42.059 0.575 0.000 0.894 184 L HN 0.469 nan 8.230 nan 0.000 0.432 185 H N -1.569 117.779 119.070 0.462 0.000 2.290 185 H HA -0.277 4.280 4.556 0.001 0.000 0.298 185 H C 2.153 177.723 175.328 0.404 0.000 1.087 185 H CA 2.531 58.857 56.048 0.462 0.000 1.291 185 H CB -0.549 29.589 29.762 0.627 0.000 1.369 185 H HN 0.531 nan 8.280 nan 0.000 0.492 186 Y N 1.564 122.206 120.300 0.569 0.000 2.114 186 Y HA -0.153 4.398 4.550 0.001 0.000 0.284 186 Y C 3.002 179.019 175.900 0.196 0.000 1.143 186 Y CA 1.970 60.257 58.100 0.313 0.000 1.135 186 Y CB -0.222 38.359 38.460 0.201 0.000 0.980 186 Y HN 0.080 nan 8.280 nan 0.000 0.499 187 R N -1.317 119.324 120.500 0.235 0.000 2.083 187 R HA -0.248 4.093 4.340 0.001 0.000 0.237 187 R C 2.204 178.522 176.300 0.030 0.000 1.137 187 R CA 1.912 58.040 56.100 0.046 0.000 0.951 187 R CB -1.020 29.252 30.300 -0.046 0.000 0.851 187 R HN 0.497 nan 8.270 nan 0.000 0.434 188 Y N 1.220 121.538 120.300 0.029 0.000 2.097 188 Y HA -0.254 4.296 4.550 0.001 0.000 0.282 188 Y C 2.138 178.007 175.900 -0.052 0.000 1.152 188 Y CA 1.592 59.691 58.100 -0.002 0.000 1.136 188 Y CB -0.290 38.183 38.460 0.021 0.000 0.975 188 Y HN -0.058 nan 8.280 nan 0.000 0.498 189 I N 0.477 121.048 120.570 0.002 0.000 2.454 189 I HA -0.245 3.926 4.170 0.001 0.000 0.254 189 I C 2.132 178.219 176.117 -0.050 0.000 1.156 189 I CA 1.267 62.536 61.300 -0.052 0.000 1.433 189 I CB -0.389 37.624 38.000 0.022 0.000 1.082 189 I HN 0.147 nan 8.210 nan 0.000 0.432 190 R N -0.071 120.341 120.500 -0.146 0.000 2.119 190 R HA 0.066 4.406 4.340 0.001 0.000 0.222 190 R C 2.215 178.555 176.300 0.068 0.000 1.088 190 R CA 1.199 57.269 56.100 -0.051 0.000 0.984 190 R CB -0.645 29.515 30.300 -0.234 0.000 0.884 190 R HN 0.391 nan 8.270 nan 0.000 0.447 191 I N -0.471 120.064 120.570 -0.058 0.000 2.202 191 I HA -0.198 3.973 4.170 0.001 0.000 0.242 191 I C 0.610 176.627 176.117 -0.166 0.000 1.091 191 I CA 0.794 62.056 61.300 -0.064 0.000 1.368 191 I CB -0.316 37.602 38.000 -0.137 0.000 1.058 191 I HN 0.355 nan 8.210 nan 0.000 0.410 192 H N 0.391 119.129 119.070 -0.552 0.000 2.677 192 H HA -0.092 4.465 4.556 0.001 0.000 0.321 192 H C -1.680 173.342 175.328 -0.511 0.000 1.171 192 H CA 0.099 55.750 56.048 -0.661 0.000 1.139 192 H CB -0.422 28.703 29.762 -1.062 0.000 1.515 192 H HN 0.273 nan 8.280 nan 0.000 0.423 193 P HA -0.122 nan 4.420 nan 0.000 0.217 193 P C 0.686 177.693 177.300 -0.489 0.000 1.151 193 P CA 1.074 63.783 63.100 -0.652 0.000 0.828 193 P CB 0.031 31.134 31.700 -0.994 0.000 0.788 194 F N -0.283 119.603 119.950 -0.107 0.000 2.370 194 F HA 0.404 4.932 4.527 0.001 0.000 0.319 194 F C 2.384 178.168 175.800 -0.026 0.000 1.129 194 F CA 0.026 58.032 58.000 0.011 0.000 1.109 194 F CB -0.537 38.489 39.000 0.043 0.000 1.262 194 F HN -0.171 nan 8.300 nan 0.000 0.534 195 E N -0.245 120.110 120.200 0.258 0.000 2.204 195 E HA -0.048 4.302 4.350 0.001 0.000 0.194 195 E C 0.163 176.839 176.600 0.126 0.000 0.989 195 E CA 1.785 58.271 56.400 0.143 0.000 0.824 195 E CB -0.261 29.501 29.700 0.103 0.000 0.756 195 E HN 0.594 nan 8.360 nan 0.000 0.477 196 D N -4.684 115.832 120.400 0.194 0.000 2.622 196 D HA 0.460 5.100 4.640 0.001 0.000 0.255 196 D C 0.583 176.918 176.300 0.059 0.000 1.246 196 D CA 0.545 54.619 54.000 0.124 0.000 0.795 196 D CB 1.253 42.180 40.800 0.212 0.000 1.369 196 D HN 0.549 nan 8.370 nan 0.000 0.425 197 G N 1.460 110.268 108.800 0.012 0.000 2.157 197 G HA2 -0.285 3.676 3.960 0.001 0.000 0.248 197 G HA3 -0.285 3.676 3.960 0.001 0.000 0.248 197 G C 0.927 175.825 174.900 -0.002 0.000 0.979 197 G CA 0.485 45.573 45.100 -0.020 0.000 0.650 197 G HN 0.493 nan 8.290 nan 0.000 0.529 198 N N 0.776 119.447 118.700 -0.049 0.000 2.244 198 N HA -0.089 4.652 4.740 0.001 0.000 0.183 198 N C 2.369 177.924 175.510 0.074 0.000 1.016 198 N CA 1.563 54.597 53.050 -0.026 0.000 0.866 198 N CB -0.451 37.615 38.487 -0.702 0.000 0.980 198 N HN 0.562 nan 8.380 nan 0.000 0.430 199 G N 1.430 110.255 108.800 0.043 0.000 2.421 199 G HA2 -0.235 3.726 3.960 0.001 0.000 0.216 199 G HA3 -0.235 3.726 3.960 0.001 0.000 0.216 199 G C 1.759 176.744 174.900 0.141 0.000 1.171 199 G CA 0.401 45.576 45.100 0.126 0.000 0.775 199 G HN 0.288 nan 8.290 nan 0.000 0.543 200 R N -0.379 120.178 120.500 0.095 0.000 2.115 200 R HA 0.091 4.432 4.340 0.001 0.000 0.230 200 R C 2.506 178.866 176.300 0.099 0.000 1.111 200 R CA 0.611 56.781 56.100 0.116 0.000 0.976 200 R CB -0.195 30.167 30.300 0.102 0.000 0.870 200 R HN 0.281 nan 8.270 nan 0.000 0.445 201 I N 0.685 121.265 120.570 0.016 0.000 2.202 201 I HA -0.196 3.975 4.170 0.001 0.000 0.242 201 I C 2.519 178.515 176.117 -0.201 0.000 1.091 201 I CA 1.301 62.526 61.300 -0.125 0.000 1.368 201 I CB -1.355 36.538 38.000 -0.178 0.000 1.058 201 I HN 0.142 nan 8.210 nan 0.000 0.410 202 A N 1.165 123.887 122.820 -0.163 0.000 1.884 202 A HA -0.255 4.066 4.320 0.001 0.000 0.219 202 A C 2.483 180.110 177.584 0.072 0.000 1.197 202 A CA 1.941 53.855 52.037 -0.205 0.000 0.637 202 A CB -0.734 18.012 19.000 -0.424 0.000 0.827 202 A HN 0.361 nan 8.150 nan 0.000 0.450 203 R N -0.951 119.699 120.500 0.250 0.000 2.115 203 R HA 0.065 4.406 4.340 0.001 0.000 0.226 203 R C 2.090 178.653 176.300 0.439 0.000 1.100 203 R CA 1.078 57.451 56.100 0.455 0.000 0.980 203 R CB -0.413 30.191 30.300 0.507 0.000 0.875 203 R HN 0.522 nan 8.270 nan 0.000 0.445 204 L N 0.535 121.972 121.223 0.358 0.000 2.046 204 L HA -0.178 4.163 4.340 0.001 0.000 0.208 204 L C 2.238 179.240 176.870 0.221 0.000 1.077 204 L CA 1.177 56.199 54.840 0.304 0.000 0.747 204 L CB -0.283 41.864 42.059 0.146 0.000 0.896 204 L HN 0.197 nan 8.230 nan 0.000 0.432 205 L N -1.369 119.932 121.223 0.130 0.000 2.141 205 L HA -0.181 4.160 4.340 0.001 0.000 0.209 205 L C 2.474 179.506 176.870 0.271 0.000 1.094 205 L CA 0.607 55.524 54.840 0.128 0.000 0.763 205 L CB -0.462 41.567 42.059 -0.049 0.000 0.908 205 L HN 0.056 nan 8.230 nan 0.000 0.437 206 V N 0.194 120.282 119.914 0.290 0.000 2.255 206 V HA -0.290 3.831 4.120 0.001 0.000 0.247 206 V C 2.135 178.356 176.094 0.212 0.000 1.051 206 V CA 1.963 64.436 62.300 0.288 0.000 1.018 206 V CB -0.585 31.427 31.823 0.315 0.000 0.641 206 V HN 0.510 nan 8.190 nan 0.000 0.445 207 N N -0.570 118.232 118.700 0.170 0.000 2.381 207 N HA -0.114 4.627 4.740 0.001 0.000 0.182 207 N C 1.570 177.170 175.510 0.151 0.000 1.025 207 N CA 1.112 54.210 53.050 0.081 0.000 0.888 207 N CB -0.409 38.030 38.487 -0.079 0.000 0.965 207 N HN 0.585 nan 8.380 nan 0.000 0.438 208 F N 1.625 121.625 119.950 0.083 0.000 2.102 208 F HA -0.167 4.360 4.527 0.001 0.000 0.298 208 F C 2.030 177.885 175.800 0.091 0.000 1.105 208 F CA 1.083 59.134 58.000 0.085 0.000 1.239 208 F CB -0.367 38.676 39.000 0.071 0.000 0.991 208 F HN -0.217 nan 8.300 nan 0.000 0.474 209 V N 1.193 121.203 119.914 0.161 0.000 2.261 209 V HA -0.316 3.805 4.120 0.001 0.000 0.246 209 V C 2.539 178.671 176.094 0.064 0.000 1.047 209 V CA 2.128 64.504 62.300 0.126 0.000 1.015 209 V CB -0.877 31.154 31.823 0.348 0.000 0.642 209 V HN 0.414 nan 8.190 nan 0.000 0.446 210 L N -0.619 120.646 121.223 0.071 0.000 2.042 210 L HA -0.234 4.107 4.340 0.001 0.000 0.210 210 L C 2.626 179.574 176.870 0.129 0.000 1.076 210 L CA 2.145 57.020 54.840 0.059 0.000 0.749 210 L CB -0.822 41.263 42.059 0.043 0.000 0.893 210 L HN 0.441 nan 8.230 nan 0.000 0.432 211 H N 0.321 119.364 119.070 -0.045 0.000 2.357 211 H HA -0.184 4.373 4.556 0.001 0.000 0.301 211 H C 2.388 177.636 175.328 -0.133 0.000 1.082 211 H CA 1.874 57.887 56.048 -0.058 0.000 1.342 211 H CB 0.041 29.752 29.762 -0.086 0.000 1.389 211 H HN 0.090 nan 8.280 nan 0.000 0.511 212 R N -0.674 119.613 120.500 -0.355 0.000 2.103 212 R HA -0.190 4.151 4.340 0.001 0.000 0.242 212 R C 0.720 176.688 176.300 -0.553 0.000 1.142 212 R CA 1.854 57.583 56.100 -0.618 0.000 0.960 212 R CB -0.344 29.355 30.300 -1.002 0.000 0.858 212 R HN 0.387 nan 8.270 nan 0.000 0.439 213 Y N -0.216 120.057 120.300 -0.045 0.000 2.645 213 Y HA 0.339 4.889 4.550 0.001 0.000 0.307 213 Y C 1.137 177.193 175.900 0.260 0.000 1.151 213 Y CA 0.035 58.186 58.100 0.085 0.000 1.291 213 Y CB 0.634 39.142 38.460 0.080 0.000 1.135 213 Y HN 0.399 nan 8.280 nan 0.000 0.523 214 G N -0.920 108.005 108.800 0.208 0.000 2.160 214 G HA2 -0.334 3.627 3.960 0.001 0.000 0.251 214 G HA3 -0.334 3.627 3.960 0.001 0.000 0.251 214 G C -0.317 174.814 174.900 0.386 0.000 1.008 214 G CA -0.206 45.016 45.100 0.204 0.000 0.724 214 G HN 0.315 nan 8.290 nan 0.000 0.514 215 Y N 0.914 121.347 120.300 0.220 0.000 2.376 215 Y HA 0.548 5.099 4.550 0.001 0.000 0.325 215 Y C -0.982 174.931 175.900 0.022 0.000 1.199 215 Y CA -2.147 56.055 58.100 0.170 0.000 1.206 215 Y CB 1.020 39.533 38.460 0.088 0.000 1.229 215 Y HN 0.036 nan 8.280 nan 0.000 0.480 219 V N 4.419 124.421 119.914 0.147 0.000 2.349 219 V HA 0.456 4.577 4.120 0.001 0.000 0.284 219 V C 0.117 176.158 176.094 -0.088 0.000 1.014 219 V CA -0.338 61.982 62.300 0.034 0.000 0.826 219 V CB 1.352 33.067 31.823 -0.181 0.000 1.009 219 V HN 0.495 nan 8.190 nan 0.000 0.431 220 I N 5.407 125.968 120.570 -0.016 0.000 2.421 220 I HA 0.193 4.364 4.170 0.001 0.000 0.291 220 I C 0.563 176.650 176.117 -0.050 0.000 1.089 220 I CA -0.089 61.173 61.300 -0.063 0.000 1.354 220 I CB 0.018 37.888 38.000 -0.217 0.000 1.413 220 I HN 0.550 nan 8.210 nan 0.000 0.513 221 H N 4.889 124.004 119.070 0.075 0.000 2.610 221 H HA 0.043 4.599 4.556 0.001 0.000 0.336 221 H C 1.268 176.666 175.328 0.117 0.000 1.087 221 H CA -0.015 56.094 56.048 0.102 0.000 1.405 221 H CB 1.510 31.328 29.762 0.093 0.000 1.460 221 H HN 0.693 nan 8.280 nan 0.000 0.538 222 S N 2.241 118.066 115.700 0.209 0.000 2.447 222 S HA -0.130 4.340 4.470 0.001 0.000 0.233 222 S C 1.305 176.021 174.600 0.192 0.000 1.006 222 S CA 0.870 59.182 58.200 0.186 0.000 0.957 222 S CB -0.063 63.233 63.200 0.160 0.000 0.773 222 S HN 0.649 nan 8.310 nan 0.000 0.507 223 E N 0.879 121.191 120.200 0.188 0.000 2.265 223 E HA -0.109 4.242 4.350 0.001 0.000 0.196 223 E C 0.769 177.459 176.600 0.150 0.000 0.996 223 E CA 1.118 57.603 56.400 0.143 0.000 0.832 223 E CB -0.141 29.619 29.700 0.099 0.000 0.756 223 E HN 0.564 nan 8.360 nan 0.000 0.491 224 D N -0.029 120.491 120.400 0.200 0.000 2.427 224 D HA 0.019 4.659 4.640 0.001 0.000 0.224 224 D C 1.273 177.721 176.300 0.247 0.000 1.157 224 D CA 0.056 54.187 54.000 0.218 0.000 0.828 224 D CB 0.137 41.108 40.800 0.284 0.000 0.974 224 D HN -0.045 nan 8.370 nan 0.000 0.498 225 K N -0.285 120.253 120.400 0.230 0.000 2.032 225 K HA -0.180 4.141 4.320 0.001 0.000 0.209 225 K C 1.892 178.613 176.600 0.200 0.000 1.048 225 K CA 1.756 58.204 56.287 0.268 0.000 0.927 225 K CB -0.000 32.620 32.500 0.200 0.000 0.712 225 K HN 0.172 nan 8.250 nan 0.000 0.441 226 S N 0.220 115.996 115.700 0.126 0.000 2.383 226 S HA -0.180 4.291 4.470 0.001 0.000 0.227 226 S C 1.845 176.479 174.600 0.056 0.000 1.026 226 S CA 1.499 59.741 58.200 0.071 0.000 0.981 226 S CB -0.640 62.593 63.200 0.055 0.000 0.818 226 S HN 0.425 nan 8.310 nan 0.000 0.472 227 N N 0.673 119.418 118.700 0.074 0.000 2.120 227 N HA -0.162 4.578 4.740 0.001 0.000 0.188 227 N C 1.636 177.110 175.510 -0.059 0.000 1.024 227 N CA 1.551 54.613 53.050 0.020 0.000 0.852 227 N CB -0.636 37.882 38.487 0.052 0.000 1.003 227 N HN 0.533 nan 8.380 nan 0.000 0.424 228 Y N 1.038 121.242 120.300 -0.160 0.000 2.097 228 Y HA -0.094 4.456 4.550 0.001 0.000 0.282 228 Y C 1.869 177.729 175.900 -0.066 0.000 1.152 228 Y CA 1.489 59.475 58.100 -0.190 0.000 1.136 228 Y CB -0.729 37.792 38.460 0.101 0.000 0.975 228 Y HN 0.118 nan 8.280 nan 0.000 0.498 229 L N 0.423 121.563 121.223 -0.139 0.000 2.083 229 L HA -0.249 4.092 4.340 0.001 0.000 0.209 229 L C 2.613 179.426 176.870 -0.096 0.000 1.083 229 L CA 1.600 56.320 54.840 -0.200 0.000 0.752 229 L CB -0.730 41.255 42.059 -0.123 0.000 0.899 229 L HN 0.356 nan 8.230 nan 0.000 0.433 230 N N 0.883 119.554 118.700 -0.048 0.000 2.084 230 N HA -0.205 4.536 4.740 0.001 0.000 0.190 230 N C 1.858 177.360 175.510 -0.012 0.000 1.030 230 N CA 1.465 54.505 53.050 -0.017 0.000 0.849 230 N CB 0.065 38.548 38.487 -0.006 0.000 1.012 230 N HN 0.203 nan 8.380 nan 0.000 0.423 231 I N 1.491 122.039 120.570 -0.037 0.000 2.208 231 I HA -0.253 3.918 4.170 0.001 0.000 0.245 231 I C 2.305 178.443 176.117 0.035 0.000 1.097 231 I CA 0.864 62.169 61.300 0.009 0.000 1.363 231 I CB -0.934 37.066 38.000 -0.000 0.000 1.051 231 I HN 0.187 nan 8.210 nan 0.000 0.413 232 L N 0.113 121.322 121.223 -0.023 0.000 2.201 232 L HA -0.190 4.151 4.340 0.001 0.000 0.212 232 L C 3.104 180.037 176.870 0.106 0.000 1.105 232 L CA 1.453 56.298 54.840 0.008 0.000 0.775 232 L CB -1.236 40.755 42.059 -0.114 0.000 0.913 232 L HN 0.462 nan 8.230 nan 0.000 0.440 233 H N -0.699 118.416 119.070 0.075 0.000 2.495 233 H HA -0.007 4.550 4.556 0.001 0.000 0.287 233 H C 2.097 177.464 175.328 0.065 0.000 1.033 233 H CA 1.324 57.437 56.048 0.108 0.000 1.307 233 H CB -0.315 29.503 29.762 0.093 0.000 1.401 233 H HN 0.489 nan 8.280 nan 0.000 0.555 234 Q N -0.738 119.090 119.800 0.046 0.000 2.062 234 Q HA -0.070 4.270 4.340 0.001 0.000 0.196 234 Q C 2.702 178.713 176.000 0.018 0.000 0.967 234 Q CA 1.220 57.039 55.803 0.028 0.000 0.832 234 Q CB -0.108 28.646 28.738 0.027 0.000 0.899 234 Q HN 0.759 nan 8.270 nan 0.000 0.442 235 C N 1.464 120.774 119.300 0.016 0.000 2.401 235 C HA -0.166 4.295 4.460 0.001 0.000 0.276 235 C C 2.084 177.092 174.990 0.031 0.000 1.233 235 C CA 0.823 59.813 59.018 -0.046 0.000 1.753 235 C CB -0.888 26.735 27.740 -0.195 0.000 2.029 235 C HN 0.528 nan 8.230 nan 0.000 0.478 236 D N 0.727 121.197 120.400 0.117 0.000 2.133 236 D HA -0.119 4.522 4.640 0.001 0.000 0.195 236 D C 2.103 178.398 176.300 -0.009 0.000 0.997 236 D CA 1.319 55.364 54.000 0.076 0.000 0.840 236 D CB -0.469 40.325 40.800 -0.010 0.000 0.947 236 D HN 0.347 nan 8.370 nan 0.000 0.452 237 V N 0.487 120.392 119.914 -0.015 0.000 2.515 237 V HA -0.175 3.946 4.120 0.001 0.000 0.250 237 V C 2.322 178.402 176.094 -0.024 0.000 1.058 237 V CA 1.405 63.687 62.300 -0.029 0.000 1.064 237 V CB -0.413 31.398 31.823 -0.020 0.000 0.675 237 V HN 0.051 nan 8.190 nan 0.000 0.461 238 E N 0.927 121.116 120.200 -0.018 0.000 2.046 238 E HA -0.059 4.292 4.350 0.001 0.000 0.190 238 E C 2.191 178.777 176.600 -0.024 0.000 0.982 238 E CA 1.492 57.877 56.400 -0.024 0.000 0.800 238 E CB -0.459 29.220 29.700 -0.035 0.000 0.756 238 E HN 0.479 nan 8.360 nan 0.000 0.449 239 A N -0.364 122.448 122.820 -0.013 0.000 1.897 239 A HA 0.359 4.680 4.320 0.001 0.000 0.215 239 A C 1.128 178.709 177.584 -0.005 0.000 1.181 239 A CA 1.296 53.335 52.037 0.002 0.000 0.620 239 A CB -0.494 18.547 19.000 0.069 0.000 0.821 239 A HN 0.431 nan 8.150 nan 0.000 0.443 240 G N -2.437 106.354 108.800 -0.016 0.000 2.653 240 G HA2 0.116 4.076 3.960 0.001 0.000 0.656 240 G HA3 0.116 4.076 3.960 0.001 0.000 0.656 240 G C -0.041 174.820 174.900 -0.065 0.000 1.419 240 G CA -0.343 44.734 45.100 -0.038 0.000 0.862 240 G HN 0.372 nan 8.290 nan 0.000 0.639 241 L N 0.774 121.938 121.223 -0.097 0.000 2.552 241 L HA 0.147 4.488 4.340 0.001 0.000 0.227 241 L C 2.211 178.986 176.870 -0.158 0.000 1.146 241 L CA 1.156 55.898 54.840 -0.163 0.000 0.858 241 L CB -0.354 41.599 42.059 -0.176 0.000 0.969 241 L HN 0.848 nan 8.230 nan 0.000 0.451 242 T N -3.423 111.074 114.554 -0.095 0.000 2.899 242 T HA 0.161 4.512 4.350 0.001 0.000 0.295 242 T C -1.403 173.275 174.700 -0.038 0.000 1.033 242 T CA -1.738 60.322 62.100 -0.066 0.000 1.084 242 T CB 1.164 70.015 68.868 -0.029 0.000 0.979 242 T HN -0.130 nan 8.240 nan 0.000 0.532 243 P HA -0.088 nan 4.420 nan 0.000 0.220 243 P C 1.692 179.119 177.300 0.212 0.000 1.148 243 P CA 0.889 64.047 63.100 0.097 0.000 0.803 243 P CB -0.012 31.746 31.700 0.096 0.000 0.782 244 S N -0.280 115.524 115.700 0.173 0.000 2.368 244 S HA -0.130 4.341 4.470 0.001 0.000 0.224 244 S C 1.667 176.230 174.600 -0.061 0.000 1.029 244 S CA 1.412 59.645 58.200 0.055 0.000 0.988 244 S CB -0.904 62.337 63.200 0.068 0.000 0.838 244 S HN 0.010 nan 8.310 nan 0.000 0.462 245 D N 0.899 121.284 120.400 -0.025 0.000 2.144 245 D HA -0.040 4.601 4.640 0.001 0.000 0.199 245 D C 2.075 178.370 176.300 -0.008 0.000 0.984 245 D CA 1.313 55.296 54.000 -0.029 0.000 0.834 245 D CB -1.018 39.768 40.800 -0.023 0.000 0.955 245 D HN 0.547 nan 8.370 nan 0.000 0.465 246 G N 0.947 109.747 108.800 0.001 0.000 2.404 246 G HA2 -0.168 3.793 3.960 0.001 0.000 0.215 246 G HA3 -0.168 3.793 3.960 0.001 0.000 0.215 246 G C 1.742 176.630 174.900 -0.020 0.000 1.174 246 G CA 1.219 46.335 45.100 0.027 0.000 0.780 246 G HN 0.389 nan 8.290 nan 0.000 0.537 247 A N 0.792 123.547 122.820 -0.108 0.000 2.024 247 A HA -0.048 4.273 4.320 0.001 0.000 0.220 247 A C 1.884 179.303 177.584 -0.276 0.000 1.164 247 A CA 1.470 53.364 52.037 -0.238 0.000 0.643 247 A CB -0.208 18.472 19.000 -0.533 0.000 0.806 247 A HN 0.404 nan 8.150 nan 0.000 0.451 248 N N -0.179 118.395 118.700 -0.211 0.000 2.234 248 N HA 0.277 5.018 4.740 0.001 0.000 0.227 248 N C 0.128 175.564 175.510 -0.123 0.000 1.151 248 N CA 0.515 53.444 53.050 -0.202 0.000 0.865 248 N CB 0.400 38.784 38.487 -0.171 0.000 1.066 248 N HN 0.406 nan 8.380 nan 0.000 0.515 249 A N 1.557 124.348 122.820 -0.049 0.000 2.546 249 A HA 0.202 4.522 4.320 0.001 0.000 0.243 249 A C 1.126 178.680 177.584 -0.051 0.000 1.063 249 A CA 0.088 52.127 52.037 0.004 0.000 0.757 249 A CB -0.053 19.044 19.000 0.161 0.000 0.991 249 A HN 0.295 nan 8.150 nan 0.000 0.503 250 T N 0.736 115.264 114.554 -0.043 0.000 2.847 250 T HA 0.354 4.705 4.350 0.001 0.000 0.279 250 T C 1.132 175.828 174.700 -0.006 0.000 0.984 250 T CA -0.255 61.834 62.100 -0.018 0.000 0.988 250 T CB 0.565 69.429 68.868 -0.008 0.000 1.040 250 T HN 0.550 nan 8.240 nan 0.000 0.528 251 L N 1.441 122.686 121.223 0.037 0.000 2.042 251 L HA -0.032 4.309 4.340 0.001 0.000 0.210 251 L C 2.314 179.193 176.870 0.014 0.000 1.076 251 L CA 1.834 56.703 54.840 0.049 0.000 0.749 251 L CB -1.242 40.861 42.059 0.073 0.000 0.893 251 L HN 0.768 nan 8.230 nan 0.000 0.432 252 N N -0.890 117.814 118.700 0.006 0.000 2.309 252 N HA -0.165 4.576 4.740 0.001 0.000 0.182 252 N C 1.060 176.557 175.510 -0.022 0.000 1.018 252 N CA 0.923 53.972 53.050 -0.003 0.000 0.876 252 N CB -0.071 38.416 38.487 0.000 0.000 0.972 252 N HN 0.433 nan 8.380 nan 0.000 0.434 253 D N 1.430 121.803 120.400 -0.044 0.000 2.144 253 D HA -0.096 4.545 4.640 0.001 0.000 0.199 253 D C 1.684 177.909 176.300 -0.125 0.000 0.984 253 D CA 0.864 54.816 54.000 -0.080 0.000 0.834 253 D CB -0.035 40.706 40.800 -0.098 0.000 0.955 253 D HN 0.497 nan 8.370 nan 0.000 0.465 254 I N -1.578 118.908 120.570 -0.140 0.000 3.884 254 I HA 0.219 4.390 4.170 0.001 0.000 0.330 254 I C 1.619 177.745 176.117 0.015 0.000 1.451 254 I CA -0.210 60.998 61.300 -0.153 0.000 1.165 254 I CB -0.018 37.832 38.000 -0.251 0.000 1.097 254 I HN -0.183 nan 8.210 nan 0.000 0.404 255 L N 2.019 123.248 121.223 0.012 0.000 2.043 255 L HA -0.045 4.296 4.340 0.001 0.000 0.212 255 L C -0.391 176.520 176.870 0.068 0.000 1.075 255 L CA 2.121 56.983 54.840 0.036 0.000 0.752 255 L CB -0.992 41.079 42.059 0.021 0.000 0.891 255 L HN 0.280 nan 8.230 nan 0.000 0.432 256 P HA -0.213 nan 4.420 nan 0.000 0.218 256 P C 1.357 178.782 177.300 0.209 0.000 1.149 256 P CA 1.381 64.551 63.100 0.117 0.000 0.817 256 P CB -0.161 31.595 31.700 0.094 0.000 0.785 257 F N 0.068 120.058 119.950 0.067 0.000 2.293 257 F HA -0.079 4.449 4.527 0.001 0.000 0.297 257 F C 1.880 177.772 175.800 0.152 0.000 1.089 257 F CA 0.792 58.876 58.000 0.139 0.000 1.377 257 F CB -0.753 38.308 39.000 0.102 0.000 1.051 257 F HN -0.320 nan 8.300 nan 0.000 0.511 258 V N 0.845 120.772 119.914 0.021 0.000 2.295 258 V HA -0.325 3.795 4.120 0.001 0.000 0.246 258 V C 2.238 178.288 176.094 -0.073 0.000 1.049 258 V CA 2.100 64.355 62.300 -0.077 0.000 1.024 258 V CB -0.887 30.935 31.823 -0.001 0.000 0.648 258 V HN 0.322 nan 8.190 nan 0.000 0.447 259 N N -0.549 118.158 118.700 0.012 0.000 2.120 259 N HA -0.200 4.541 4.740 0.001 0.000 0.188 259 N C 1.762 177.302 175.510 0.050 0.000 1.024 259 N CA 1.685 54.755 53.050 0.033 0.000 0.852 259 N CB -0.553 37.976 38.487 0.069 0.000 1.003 259 N HN 0.607 nan 8.380 nan 0.000 0.424 260 Y N 1.835 122.103 120.300 -0.053 0.000 2.128 260 Y HA -0.083 4.468 4.550 0.001 0.000 0.284 260 Y C 2.204 178.035 175.900 -0.114 0.000 1.154 260 Y CA 1.326 59.405 58.100 -0.034 0.000 1.149 260 Y CB -0.570 37.932 38.460 0.069 0.000 0.976 260 Y HN -0.015 nan 8.280 nan 0.000 0.505 261 L N -1.047 119.966 121.223 -0.350 0.000 2.131 261 L HA -0.238 4.102 4.340 0.001 0.000 0.210 261 L C 2.414 179.139 176.870 -0.242 0.000 1.092 261 L CA 1.513 56.120 54.840 -0.389 0.000 0.759 261 L CB -0.755 41.056 42.059 -0.414 0.000 0.903 261 L HN 0.161 nan 8.230 nan 0.000 0.435 262 S N -0.079 115.521 115.700 -0.167 0.000 2.382 262 S HA -0.165 4.305 4.470 0.001 0.000 0.228 262 S C 2.200 176.749 174.600 -0.085 0.000 1.027 262 S CA 1.524 59.665 58.200 -0.098 0.000 0.991 262 S CB -0.235 62.930 63.200 -0.059 0.000 0.823 262 S HN 0.630 nan 8.310 nan 0.000 0.469 263 S N 1.032 116.672 115.700 -0.100 0.000 2.402 263 S HA -0.120 4.351 4.470 0.001 0.000 0.229 263 S C 2.044 176.581 174.600 -0.105 0.000 1.021 263 S CA 1.148 59.302 58.200 -0.076 0.000 0.974 263 S CB -1.082 62.096 63.200 -0.037 0.000 0.800 263 S HN 0.598 nan 8.310 nan 0.000 0.484 264 C N 1.148 120.329 119.300 -0.198 0.000 2.446 264 C HA 0.133 4.594 4.460 0.001 0.000 0.277 264 C C 2.566 177.527 174.990 -0.050 0.000 1.275 264 C CA 0.535 59.474 59.018 -0.133 0.000 1.727 264 C CB -1.644 25.975 27.740 -0.203 0.000 2.010 264 C HN 0.607 nan 8.230 nan 0.000 0.486 265 L N 0.963 122.147 121.223 -0.066 0.000 2.083 265 L HA -0.055 4.286 4.340 0.001 0.000 0.209 265 L C 2.200 179.051 176.870 -0.031 0.000 1.083 265 L CA 1.649 56.470 54.840 -0.031 0.000 0.752 265 L CB -0.646 41.404 42.059 -0.014 0.000 0.899 265 L HN 0.329 nan 8.230 nan 0.000 0.433 266 I N -0.880 119.675 120.570 -0.026 0.000 2.208 266 I HA -0.333 3.838 4.170 0.001 0.000 0.245 266 I C 2.736 178.845 176.117 -0.014 0.000 1.097 266 I CA 1.427 62.717 61.300 -0.017 0.000 1.363 266 I CB -0.375 37.621 38.000 -0.008 0.000 1.051 266 I HN 0.307 nan 8.210 nan 0.000 0.413 267 R N 0.572 121.076 120.500 0.007 0.000 2.073 267 R HA -0.154 4.187 4.340 0.001 0.000 0.234 267 R C 2.446 178.786 176.300 0.066 0.000 1.134 267 R CA 1.951 58.078 56.100 0.045 0.000 0.952 267 R CB -0.094 30.253 30.300 0.079 0.000 0.850 267 R HN 0.246 nan 8.270 nan 0.000 0.433 268 S N 1.077 116.816 115.700 0.064 0.000 2.356 268 S HA -0.108 4.362 4.470 0.001 0.000 0.223 268 S C 1.948 176.395 174.600 -0.255 0.000 1.032 268 S CA 1.128 59.375 58.200 0.077 0.000 1.005 268 S CB -0.212 63.036 63.200 0.081 0.000 0.867 268 S HN 0.266 nan 8.310 nan 0.000 0.449 269 L N 1.031 122.086 121.223 -0.280 0.000 2.042 269 L HA -0.155 4.185 4.340 0.001 0.000 0.210 269 L C 2.708 179.438 176.870 -0.234 0.000 1.076 269 L CA 1.292 55.905 54.840 -0.379 0.000 0.749 269 L CB -1.090 40.839 42.059 -0.217 0.000 0.893 269 L HN 0.323 nan 8.230 nan 0.000 0.432 270 T N -0.174 114.315 114.554 -0.109 0.000 2.708 270 T HA -0.168 4.183 4.350 0.001 0.000 0.266 270 T C 1.852 176.532 174.700 -0.034 0.000 1.037 270 T CA 1.128 63.201 62.100 -0.045 0.000 1.146 270 T CB -0.199 68.666 68.868 -0.004 0.000 0.865 270 T HN 0.035 nan 8.240 nan 0.000 0.435 271 L N 1.005 122.224 121.223 -0.006 0.000 2.046 271 L HA 0.064 4.404 4.340 0.001 0.000 0.208 271 L C 2.721 179.566 176.870 -0.042 0.000 1.077 271 L CA 1.523 56.414 54.840 0.086 0.000 0.747 271 L CB -1.021 41.237 42.059 0.332 0.000 0.896 271 L HN 0.244 nan 8.230 nan 0.000 0.432 272 A N -0.729 121.828 122.820 -0.438 0.000 1.898 272 A HA -0.142 4.179 4.320 0.001 0.000 0.216 272 A C 2.296 179.795 177.584 -0.142 0.000 1.181 272 A CA 1.516 53.135 52.037 -0.695 0.000 0.620 272 A CB -0.681 17.435 19.000 -1.472 0.000 0.819 272 A HN 0.363 nan 8.150 nan 0.000 0.442 273 I N -0.661 119.872 120.570 -0.063 0.000 2.208 273 I HA -0.288 3.883 4.170 0.001 0.000 0.245 273 I C 2.548 178.681 176.117 0.027 0.000 1.097 273 I CA 1.823 63.149 61.300 0.043 0.000 1.363 273 I CB -0.221 37.796 38.000 0.028 0.000 1.051 273 I HN 0.322 nan 8.210 nan 0.000 0.413 274 K N 0.828 121.240 120.400 0.020 0.000 2.057 274 K HA -0.180 4.140 4.320 0.001 0.000 0.207 274 K C 2.202 178.841 176.600 0.064 0.000 1.049 274 K CA 1.518 57.831 56.287 0.043 0.000 0.931 274 K CB -0.145 32.390 32.500 0.058 0.000 0.714 274 K HN 0.318 nan 8.250 nan 0.000 0.440 275 A N 0.901 123.775 122.820 0.089 0.000 1.877 275 A HA -0.121 4.200 4.320 0.001 0.000 0.216 275 A C 2.322 179.957 177.584 0.086 0.000 1.186 275 A CA 1.896 54.007 52.037 0.124 0.000 0.620 275 A CB -0.960 18.170 19.000 0.216 0.000 0.822 275 A HN 0.424 nan 8.150 nan 0.000 0.443 276 A N -0.033 122.825 122.820 0.063 0.000 1.917 276 A HA -0.215 4.106 4.320 0.001 0.000 0.219 276 A C 1.979 179.569 177.584 0.010 0.000 1.182 276 A CA 1.934 53.985 52.037 0.024 0.000 0.633 276 A CB -0.488 18.509 19.000 -0.006 0.000 0.819 276 A HN 0.552 nan 8.150 nan 0.000 0.448 277 K N -1.316 119.094 120.400 0.017 0.000 2.525 277 K HA 0.182 4.503 4.320 0.001 0.000 0.192 277 K C 1.124 177.737 176.600 0.020 0.000 1.029 277 K CA 0.449 56.743 56.287 0.011 0.000 1.029 277 K CB -0.256 32.251 32.500 0.011 0.000 0.814 277 K HN 0.722 nan 8.250 nan 0.000 0.503 278 G N 1.596 110.416 108.800 0.033 0.000 2.179 278 G HA2 -0.303 3.658 3.960 0.001 0.000 0.260 278 G HA3 -0.303 3.658 3.960 0.001 0.000 0.260 278 G C -0.174 174.753 174.900 0.044 0.000 0.977 278 G CA 0.246 45.369 45.100 0.038 0.000 0.641 278 G HN 0.429 nan 8.290 nan 0.000 0.533 279 E N 0.413 120.641 120.200 0.046 0.000 2.369 279 E HA 0.525 4.876 4.350 0.001 0.000 0.255 279 E C 0.703 177.340 176.600 0.062 0.000 1.172 279 E CA 0.153 56.581 56.400 0.047 0.000 0.932 279 E CB 0.750 30.475 29.700 0.041 0.000 1.040 279 E HN 0.214 nan 8.360 nan 0.000 0.454 280 S N 0.179 115.914 115.700 0.058 0.000 2.592 280 S HA 0.170 4.641 4.470 0.001 0.000 0.271 280 S C 0.763 175.412 174.600 0.083 0.000 1.326 280 S CA -0.403 57.837 58.200 0.067 0.000 1.024 280 S CB 0.233 63.465 63.200 0.053 0.000 0.921 280 S HN 0.567 nan 8.310 nan 0.000 0.527 281 I N -0.397 120.233 120.570 0.099 0.000 3.739 281 I HA 0.449 4.620 4.170 0.001 0.000 0.272 281 I C 1.075 177.250 176.117 0.096 0.000 1.167 281 I CA -0.272 61.099 61.300 0.119 0.000 1.386 281 I CB -1.118 36.992 38.000 0.183 0.000 1.490 281 I HN 0.600 nan 8.210 nan 0.000 0.452 282 E N 0.000 120.252 120.200 0.087 0.000 2.725 282 E HA 0.000 4.351 4.350 0.001 0.000 0.291 282 E CA 0.000 56.442 56.400 0.070 0.000 0.976 282 E CB 0.000 29.745 29.700 0.075 0.000 0.812 282 E HN 0.000 nan 8.360 nan 0.000 0.440