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 2o3z_1_B DATA FIRST_RESID 2 DATA SEQUENCE GLEKTVKEKL SFEGVGIHTG EYSKLIIHPE KEGTGIRFFK NGVYIPARHE DATA SEQUENCE FVVHTNHSTD LGXXXXXFKG QRIKTVEHIL SVLHLLEITN VTIEVIGNEI DATA SEQUENCE PILDGSGWEF YEAIRKNXIL NQNREIDYFV VEEPIIVEDE GRLIKAEPSD DATA SEQUENCE TLEVTYEGEF KNXXXFLGRQ KFTFXXXVEG NEEEIVLART FAFDWEIEHI DATA SEQUENCE KKVGLGKGGS LKNTLVLGKD KVYNPEGLRY ENEPVRHKVF DLIGDLYLLG DATA SEQUENCE SPVKGKFYSF RGGHSLNVKL VKELAKKQK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.977 174.900 0.129 0.000 0.946 2 G CA 0.000 45.217 45.100 0.195 0.000 0.502 3 L N 0.559 121.830 121.223 0.080 0.000 2.439 3 L HA 0.399 4.739 4.340 -0.000 0.000 0.261 3 L C 0.825 177.707 176.870 0.019 0.000 1.153 3 L CA -0.719 54.147 54.840 0.042 0.000 0.808 3 L CB 0.866 42.946 42.059 0.035 0.000 1.126 3 L HN 0.531 nan 8.230 nan 0.000 0.460 4 E N 1.467 121.666 120.200 -0.002 0.000 2.404 4 E HA 0.179 4.529 4.350 -0.000 0.000 0.261 4 E C -0.873 175.729 176.600 0.003 0.000 1.074 4 E CA 0.100 56.492 56.400 -0.013 0.000 0.917 4 E CB 0.825 30.512 29.700 -0.022 0.000 0.965 4 E HN 0.402 nan 8.360 nan 0.000 0.433 5 K N 0.583 120.987 120.400 0.007 0.000 2.482 5 K HA 0.518 4.838 4.320 -0.000 0.000 0.257 5 K C -0.457 176.147 176.600 0.006 0.000 0.969 5 K CA -0.653 55.642 56.287 0.012 0.000 0.842 5 K CB 2.374 34.889 32.500 0.024 0.000 1.359 5 K HN 0.365 nan 8.250 nan 0.000 0.441 6 T N -0.635 113.921 114.554 0.003 0.000 2.647 6 T HA 0.509 4.859 4.350 -0.000 0.000 0.295 6 T C -1.555 173.144 174.700 -0.000 0.000 1.126 6 T CA -0.672 61.427 62.100 -0.002 0.000 1.040 6 T CB 1.347 70.210 68.868 -0.007 0.000 1.472 6 T HN 0.397 nan 8.240 nan 0.000 0.500 7 V N 1.727 121.640 119.914 -0.003 0.000 2.532 7 V HA 0.610 4.729 4.120 -0.000 0.000 0.295 7 V C 1.272 177.362 176.094 -0.006 0.000 1.041 7 V CA -0.506 61.791 62.300 -0.005 0.000 0.926 7 V CB 1.252 33.070 31.823 -0.008 0.000 0.992 7 V HN 0.942 nan 8.190 nan 0.000 0.457 8 K N 2.234 122.628 120.400 -0.009 0.000 2.044 8 K HA -0.100 4.220 4.320 -0.000 0.000 0.210 8 K C 0.677 177.271 176.600 -0.010 0.000 1.049 8 K CA 2.303 58.584 56.287 -0.009 0.000 0.927 8 K CB 0.092 32.585 32.500 -0.012 0.000 0.713 8 K HN 1.004 nan 8.250 nan 0.000 0.443 9 E N 0.720 120.909 120.200 -0.018 0.000 2.416 9 E HA 0.200 4.550 4.350 -0.000 0.000 0.273 9 E C -1.375 175.197 176.600 -0.047 0.000 0.935 9 E CA -1.186 55.200 56.400 -0.023 0.000 0.784 9 E CB 1.171 30.854 29.700 -0.028 0.000 1.301 9 E HN -0.009 nan 8.360 nan 0.000 0.454 10 K N 1.638 121.996 120.400 -0.069 0.000 2.414 10 K HA 0.249 4.569 4.320 -0.000 0.000 0.272 10 K C -0.698 175.802 176.600 -0.166 0.000 0.993 10 K CA -0.140 56.047 56.287 -0.167 0.000 0.964 10 K CB 0.392 32.707 32.500 -0.309 0.000 0.925 10 K HN 0.437 nan 8.250 nan 0.000 0.487 11 L N 1.941 123.056 121.223 -0.181 0.000 2.386 11 L HA 0.370 4.710 4.340 -0.000 0.000 0.271 11 L C -0.573 176.118 176.870 -0.298 0.000 0.993 11 L CA -0.831 53.869 54.840 -0.232 0.000 0.819 11 L CB 2.276 44.255 42.059 -0.132 0.000 1.294 11 L HN 0.993 nan 8.230 nan 0.000 0.414 12 S N 0.965 116.377 115.700 -0.479 0.000 2.568 12 S HA 0.864 5.333 4.470 -0.000 0.000 0.293 12 S C -1.089 173.135 174.600 -0.626 0.000 1.089 12 S CA -0.671 57.322 58.200 -0.345 0.000 0.945 12 S CB 1.827 64.934 63.200 -0.154 0.000 1.077 12 S HN 0.306 nan 8.310 nan 0.000 0.485 13 F N 0.437 120.440 119.950 0.089 0.000 2.578 13 F HA 0.670 5.197 4.527 -0.000 0.000 0.311 13 F C -0.037 175.807 175.800 0.074 0.000 1.094 13 F CA -0.584 57.492 58.000 0.126 0.000 0.923 13 F CB 2.195 41.372 39.000 0.296 0.000 1.230 13 F HN 0.914 nan 8.300 nan 0.000 0.450 14 E N 0.963 121.288 120.200 0.209 0.000 2.393 14 E HA 0.903 5.253 4.350 -0.000 0.000 0.273 14 E C -0.697 175.934 176.600 0.052 0.000 0.918 14 E CA -1.116 55.321 56.400 0.063 0.000 0.773 14 E CB 2.815 32.578 29.700 0.104 0.000 1.275 14 E HN 0.858 nan 8.360 nan 0.000 0.451 15 G N 0.221 108.985 108.800 -0.060 0.000 2.399 15 G HA2 0.309 4.268 3.960 -0.000 0.000 0.256 15 G HA3 0.309 4.268 3.960 -0.000 0.000 0.256 15 G C -1.690 173.183 174.900 -0.045 0.000 1.236 15 G CA -0.104 44.998 45.100 0.004 0.000 0.914 15 G HN 0.722 nan 8.290 nan 0.000 0.482 16 V N 0.360 120.268 119.914 -0.011 0.000 2.769 16 V HA 0.817 4.937 4.120 -0.000 0.000 0.312 16 V C 0.812 176.885 176.094 -0.035 0.000 1.058 16 V CA 0.324 62.616 62.300 -0.013 0.000 0.952 16 V CB 1.571 33.401 31.823 0.012 0.000 1.019 16 V HN 1.681 nan 8.190 nan 0.000 0.445 17 G N 3.889 112.666 108.800 -0.038 0.000 2.370 17 G HA2 0.341 4.301 3.960 -0.000 0.000 0.272 17 G HA3 0.341 4.301 3.960 -0.000 0.000 0.272 17 G C 0.646 175.504 174.900 -0.071 0.000 1.208 17 G CA -0.204 44.867 45.100 -0.047 0.000 0.856 17 G HN 0.932 nan 8.290 nan 0.000 0.500 18 I N 1.212 121.699 120.570 -0.138 0.000 2.454 18 I HA -0.143 4.027 4.170 -0.000 0.000 0.254 18 I C 1.801 177.765 176.117 -0.255 0.000 1.156 18 I CA 0.953 62.118 61.300 -0.225 0.000 1.433 18 I CB 0.178 37.982 38.000 -0.326 0.000 1.082 18 I HN 0.567 nan 8.210 nan 0.000 0.432 19 H N -0.571 118.469 119.070 -0.051 0.000 2.388 19 H HA 0.010 4.566 4.556 -0.000 0.000 0.304 19 H C 2.374 177.667 175.328 -0.059 0.000 1.049 19 H CA 1.911 57.923 56.048 -0.060 0.000 1.371 19 H CB -0.577 29.150 29.762 -0.058 0.000 1.436 19 H HN 0.381 nan 8.280 nan 0.000 0.544 20 T N -1.990 112.605 114.554 0.068 0.000 2.904 20 T HA 0.049 4.398 4.350 -0.000 0.000 0.267 20 T C 1.881 176.586 174.700 0.007 0.000 1.059 20 T CA 1.345 63.456 62.100 0.020 0.000 1.137 20 T CB -0.443 68.427 68.868 0.003 0.000 0.879 20 T HN 0.526 nan 8.240 nan 0.000 0.467 21 G N 1.319 110.119 108.800 0.000 0.000 2.168 21 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.263 21 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.263 21 G C -0.216 174.695 174.900 0.018 0.000 0.977 21 G CA 0.394 45.494 45.100 -0.000 0.000 0.659 21 G HN 0.718 nan 8.290 nan 0.000 0.533 22 E N -1.050 119.163 120.200 0.023 0.000 2.227 22 E HA 0.520 4.870 4.350 -0.000 0.000 0.268 22 E C -0.052 176.595 176.600 0.078 0.000 0.990 22 E CA -1.220 55.212 56.400 0.054 0.000 0.856 22 E CB 1.155 30.881 29.700 0.044 0.000 1.159 22 E HN 0.276 nan 8.360 nan 0.000 0.401 23 Y N 1.217 121.521 120.300 0.007 0.000 2.712 23 Y HA 0.014 4.564 4.550 -0.000 0.000 0.333 23 Y C -0.677 175.238 175.900 0.025 0.000 1.225 23 Y CA 0.496 58.607 58.100 0.018 0.000 1.499 23 Y CB 0.479 38.949 38.460 0.017 0.000 1.288 23 Y HN 0.274 nan 8.280 nan 0.000 0.575 24 S N 5.848 121.119 115.700 -0.714 0.000 2.546 24 S HA 0.585 5.055 4.470 -0.000 0.000 0.274 24 S C -1.480 172.741 174.600 -0.632 0.000 1.121 24 S CA -1.167 56.725 58.200 -0.512 0.000 0.887 24 S CB 1.994 65.076 63.200 -0.197 0.000 1.094 24 S HN 0.656 nan 8.310 nan 0.000 0.474 25 K N 1.503 121.701 120.400 -0.338 0.000 2.542 25 K HA 0.648 4.967 4.320 -0.000 0.000 0.259 25 K C -2.137 174.482 176.600 0.032 0.000 0.932 25 K CA -0.835 55.373 56.287 -0.133 0.000 0.820 25 K CB 1.123 33.560 32.500 -0.103 0.000 1.345 25 K HN 0.538 nan 8.250 nan 0.000 0.432 26 L N 0.910 122.215 121.223 0.136 0.000 2.370 26 L HA 0.737 5.077 4.340 -0.000 0.000 0.266 26 L C -1.368 175.597 176.870 0.159 0.000 1.002 26 L CA -0.661 54.279 54.840 0.166 0.000 0.818 26 L CB 1.562 43.739 42.059 0.197 0.000 1.325 26 L HN 0.505 nan 8.230 nan 0.000 0.418 27 I N 3.362 123.993 120.570 0.101 0.000 2.447 27 I HA 0.467 4.637 4.170 -0.000 0.000 0.287 27 I C -0.574 175.499 176.117 -0.073 0.000 1.023 27 I CA -0.177 61.106 61.300 -0.028 0.000 1.083 27 I CB 1.810 39.768 38.000 -0.070 0.000 1.245 27 I HN 0.535 nan 8.210 nan 0.000 0.434 28 I N 5.736 126.243 120.570 -0.106 0.000 2.297 28 I HA 0.285 4.454 4.170 -0.000 0.000 0.291 28 I C -0.145 175.859 176.117 -0.189 0.000 1.033 28 I CA -0.425 60.828 61.300 -0.080 0.000 1.253 28 I CB 0.194 38.200 38.000 0.009 0.000 1.396 28 I HN 0.465 nan 8.210 nan 0.000 0.476 29 H N 6.519 125.580 119.070 -0.015 0.000 2.499 29 H HA 0.397 4.953 4.556 -0.000 0.000 0.340 29 H C -2.336 172.973 175.328 -0.033 0.000 1.148 29 H CA -1.944 54.089 56.048 -0.025 0.000 1.215 29 H CB 1.961 31.703 29.762 -0.033 0.000 1.529 29 H HN 0.235 nan 8.280 nan 0.000 0.510 30 P HA 0.079 nan 4.420 nan 0.000 0.272 30 P C -0.275 177.038 177.300 0.021 0.000 1.223 30 P CA 0.079 63.202 63.100 0.039 0.000 0.784 30 P CB 1.008 32.725 31.700 0.029 0.000 0.923 31 E N 0.996 121.193 120.200 -0.006 0.000 2.366 31 E HA 0.177 4.527 4.350 -0.000 0.000 0.278 31 E C -0.467 176.115 176.600 -0.030 0.000 0.923 31 E CA -0.833 55.552 56.400 -0.026 0.000 0.761 31 E CB 1.887 31.562 29.700 -0.040 0.000 1.231 31 E HN 0.426 nan 8.360 nan 0.000 0.443 32 K N 0.685 121.063 120.400 -0.036 0.000 2.187 32 K HA 0.220 4.540 4.320 -0.000 0.000 0.247 32 K C -0.180 176.399 176.600 -0.035 0.000 1.019 32 K CA -0.408 55.860 56.287 -0.033 0.000 0.893 32 K CB 0.407 32.886 32.500 -0.035 0.000 1.025 32 K HN 0.109 nan 8.250 nan 0.000 0.500 33 E N -0.231 119.952 120.200 -0.029 0.000 2.459 33 E HA 0.080 4.430 4.350 -0.000 0.000 0.264 33 E C 1.022 177.600 176.600 -0.036 0.000 1.055 33 E CA 1.484 57.867 56.400 -0.028 0.000 0.957 33 E CB -0.042 29.646 29.700 -0.020 0.000 0.952 33 E HN 0.839 nan 8.360 nan 0.000 0.448 34 G N 1.595 110.373 108.800 -0.038 0.000 2.196 34 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.268 34 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.268 34 G C 1.196 176.062 174.900 -0.058 0.000 0.975 34 G CA 0.921 45.996 45.100 -0.042 0.000 0.648 34 G HN 0.524 nan 8.290 nan 0.000 0.538 35 T N 0.224 114.738 114.554 -0.066 0.000 2.812 35 T HA 0.381 4.730 4.350 -0.000 0.000 0.264 35 T C 1.924 176.561 174.700 -0.104 0.000 1.042 35 T CA 2.098 64.146 62.100 -0.087 0.000 1.140 35 T CB -0.421 68.395 68.868 -0.086 0.000 0.870 35 T HN 2.230 nan 8.240 nan 0.000 0.445 36 G N 0.704 109.442 108.800 -0.103 0.000 2.728 36 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.294 36 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.294 36 G C -0.754 174.039 174.900 -0.179 0.000 1.342 36 G CA -0.728 44.289 45.100 -0.138 0.000 0.866 36 G HN 0.455 nan 8.290 nan 0.000 0.534 37 I N 1.525 121.938 120.570 -0.260 0.000 2.336 37 I HA 0.635 4.805 4.170 -0.000 0.000 0.292 37 I C 0.748 176.659 176.117 -0.344 0.000 0.991 37 I CA -0.627 60.475 61.300 -0.330 0.000 1.227 37 I CB 1.554 39.281 38.000 -0.455 0.000 1.366 37 I HN 0.814 nan 8.210 nan 0.000 0.466 38 R N 4.843 125.138 120.500 -0.340 0.000 2.707 38 R HA 0.614 4.953 4.340 -0.000 0.000 0.272 38 R C -1.916 174.203 176.300 -0.302 0.000 1.011 38 R CA -0.778 55.168 56.100 -0.256 0.000 0.893 38 R CB 1.513 31.773 30.300 -0.068 0.000 1.233 38 R HN 0.211 nan 8.270 nan 0.000 0.464 39 F N 1.023 120.958 119.950 -0.025 0.000 2.440 39 F HA 0.567 5.093 4.527 -0.000 0.000 0.328 39 F C -0.318 175.510 175.800 0.047 0.000 1.070 39 F CA -0.794 57.206 58.000 0.001 0.000 1.011 39 F CB 1.508 40.471 39.000 -0.060 0.000 1.226 39 F HN 0.448 nan 8.300 nan 0.000 0.491 40 F N 2.984 122.965 119.950 0.051 0.000 2.536 40 F HA 0.491 5.018 4.527 -0.000 0.000 0.322 40 F C -0.998 174.745 175.800 -0.095 0.000 1.144 40 F CA -0.736 57.150 58.000 -0.189 0.000 0.924 40 F CB 1.022 39.814 39.000 -0.346 0.000 1.181 40 F HN 0.349 nan 8.300 nan 0.000 0.438 41 K N 5.380 125.294 120.400 -0.810 0.000 2.507 41 K HA 0.284 4.604 4.320 -0.000 0.000 0.251 41 K C -0.495 175.682 176.600 -0.704 0.000 0.943 41 K CA -0.541 55.393 56.287 -0.589 0.000 0.794 41 K CB 1.080 33.420 32.500 -0.265 0.000 1.188 41 K HN 0.780 nan 8.250 nan 0.000 0.428 42 N N 2.712 121.079 118.700 -0.554 0.000 2.714 42 N HA -0.231 4.508 4.740 -0.000 0.000 0.252 42 N C 0.511 175.781 175.510 -0.401 0.000 1.014 42 N CA 1.670 54.507 53.050 -0.355 0.000 0.735 42 N CB -0.947 37.418 38.487 -0.204 0.000 0.924 42 N HN 1.123 nan 8.380 nan 0.000 0.540 43 G N -2.879 105.512 108.800 -0.682 0.000 2.199 43 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.254 43 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.254 43 G C 0.031 174.780 174.900 -0.251 0.000 0.982 43 G CA 0.390 45.340 45.100 -0.250 0.000 0.632 43 G HN 0.458 nan 8.290 nan 0.000 0.529 44 V N 0.881 120.487 119.914 -0.512 0.000 2.459 44 V HA 0.617 4.737 4.120 -0.000 0.000 0.295 44 V C -0.181 175.794 176.094 -0.198 0.000 1.029 44 V CA -1.108 61.080 62.300 -0.185 0.000 0.874 44 V CB 1.416 33.183 31.823 -0.093 0.000 0.985 44 V HN 0.225 nan 8.190 nan 0.000 0.438 45 Y N 4.646 125.036 120.300 0.149 0.000 2.327 45 Y HA 0.560 5.110 4.550 -0.000 0.000 0.336 45 Y C 0.347 176.243 175.900 -0.005 0.000 1.035 45 Y CA -0.354 57.824 58.100 0.129 0.000 1.165 45 Y CB 1.107 39.634 38.460 0.111 0.000 1.181 45 Y HN 0.428 nan 8.280 nan 0.000 0.494 46 I N 6.596 127.191 120.570 0.042 0.000 2.390 46 I HA 0.310 4.480 4.170 -0.000 0.000 0.283 46 I C -2.558 173.358 176.117 -0.334 0.000 1.016 46 I CA -2.374 58.779 61.300 -0.246 0.000 1.151 46 I CB 1.468 39.426 38.000 -0.071 0.000 1.293 46 I HN 0.335 nan 8.210 nan 0.000 0.458 47 P HA 0.018 nan 4.420 nan 0.000 0.268 47 P C -0.159 176.959 177.300 -0.303 0.000 1.205 47 P CA -0.241 62.551 63.100 -0.514 0.000 0.771 47 P CB 0.743 32.079 31.700 -0.607 0.000 0.858 48 A N 4.556 127.271 122.820 -0.174 0.000 3.063 48 A HA 0.181 4.501 4.320 -0.000 0.000 0.263 48 A C 0.316 177.848 177.584 -0.087 0.000 1.736 48 A CA 0.168 52.167 52.037 -0.062 0.000 1.408 48 A CB -0.888 18.000 19.000 -0.186 0.000 1.108 48 A HN 0.437 nan 8.150 nan 0.000 0.621 49 R N -0.812 119.697 120.500 0.015 0.000 2.795 49 R HA 0.374 4.714 4.340 -0.000 0.000 0.275 49 R C 0.860 177.185 176.300 0.041 0.000 0.981 49 R CA -0.586 55.523 56.100 0.016 0.000 0.917 49 R CB 1.001 31.302 30.300 0.001 0.000 1.202 49 R HN 0.799 nan 8.270 nan 0.000 0.469 50 H N 0.071 119.161 119.070 0.033 0.000 2.426 50 H HA -0.112 4.444 4.556 -0.000 0.000 0.298 50 H C 0.631 175.941 175.328 -0.031 0.000 1.107 50 H CA 1.827 57.876 56.048 0.001 0.000 1.298 50 H CB 0.084 29.826 29.762 -0.034 0.000 1.377 50 H HN 0.613 nan 8.280 nan 0.000 0.519 51 E N 0.163 120.038 120.200 -0.541 0.000 2.333 51 E HA -0.072 4.278 4.350 -0.000 0.000 0.198 51 E C 0.508 176.782 176.600 -0.543 0.000 1.007 51 E CA 0.993 57.087 56.400 -0.510 0.000 0.845 51 E CB -0.158 29.086 29.700 -0.760 0.000 0.766 51 E HN 0.653 nan 8.360 nan 0.000 0.507 52 F N -0.300 119.573 119.950 -0.128 0.000 2.641 52 F HA 0.152 4.679 4.527 -0.000 0.000 0.302 52 F C 0.347 176.132 175.800 -0.025 0.000 1.098 52 F CA -0.398 57.560 58.000 -0.069 0.000 1.318 52 F CB 0.389 39.323 39.000 -0.111 0.000 1.035 52 F HN -0.248 nan 8.300 nan 0.000 0.551 53 V N 1.825 121.793 119.914 0.090 0.000 2.572 53 V HA 0.026 4.146 4.120 -0.000 0.000 0.291 53 V C 1.052 177.179 176.094 0.055 0.000 1.039 53 V CA 0.252 62.590 62.300 0.064 0.000 1.055 53 V CB 1.215 33.067 31.823 0.049 0.000 0.969 53 V HN 0.244 nan 8.190 nan 0.000 0.482 54 V N 1.169 121.120 119.914 0.062 0.000 3.502 54 V HA 0.470 4.590 4.120 -0.000 0.000 0.288 54 V C 0.147 176.315 176.094 0.124 0.000 1.461 54 V CA 0.197 62.541 62.300 0.074 0.000 1.029 54 V CB -0.343 31.521 31.823 0.068 0.000 0.843 54 V HN 0.901 nan 8.190 nan 0.000 0.438 55 H N 0.308 119.359 119.070 -0.031 0.000 3.112 55 H HA 0.592 5.148 4.556 -0.000 0.000 0.347 55 H C 0.096 175.391 175.328 -0.055 0.000 1.188 55 H CA 0.592 56.614 56.048 -0.044 0.000 1.240 55 H CB 2.291 32.016 29.762 -0.062 0.000 1.920 55 H HN 0.120 nan 8.280 nan 0.000 0.535 56 T N 0.097 114.359 114.554 -0.487 0.000 3.262 56 T HA 0.249 4.599 4.350 -0.000 0.000 0.300 56 T C -0.286 174.233 174.700 -0.302 0.000 0.959 56 T CA -0.560 61.380 62.100 -0.268 0.000 0.936 56 T CB -0.408 68.388 68.868 -0.119 0.000 1.169 56 T HN 0.380 nan 8.240 nan 0.000 0.532 57 N N 2.987 121.313 118.700 -0.623 0.000 2.420 57 N HA 0.378 5.118 4.740 -0.000 0.000 0.249 57 N C -0.020 175.383 175.510 -0.179 0.000 1.033 57 N CA -0.216 52.577 53.050 -0.429 0.000 0.944 57 N CB 0.005 38.276 38.487 -0.360 0.000 1.113 57 N HN 0.249 nan 8.380 nan 0.000 0.502 58 H N -1.172 117.954 119.070 0.093 0.000 3.415 58 H HA -0.188 4.368 4.556 -0.000 0.000 0.213 58 H C -0.466 175.009 175.328 0.245 0.000 1.091 58 H CA 1.156 57.297 56.048 0.155 0.000 1.182 58 H CB -1.719 28.087 29.762 0.074 0.000 1.160 58 H HN 0.659 nan 8.280 nan 0.000 0.319 59 S N -2.107 113.694 115.700 0.169 0.000 2.707 59 S HA 0.335 4.805 4.470 -0.000 0.000 0.270 59 S C -0.690 173.715 174.600 -0.324 0.000 1.031 59 S CA -0.404 57.740 58.200 -0.094 0.000 0.866 59 S CB 2.071 65.354 63.200 0.140 0.000 1.114 59 S HN 0.137 nan 8.310 nan 0.000 0.465 60 T N 2.503 116.773 114.554 -0.473 0.000 2.756 60 T HA 0.625 4.975 4.350 -0.000 0.000 0.290 60 T C -1.509 173.092 174.700 -0.164 0.000 0.985 60 T CA -0.444 61.471 62.100 -0.309 0.000 0.955 60 T CB 0.632 69.301 68.868 -0.332 0.000 0.930 60 T HN 0.549 nan 8.240 nan 0.000 0.451 61 D N 2.884 123.241 120.400 -0.072 0.000 2.248 61 D HA 0.516 5.156 4.640 -0.000 0.000 0.246 61 D C -0.209 176.063 176.300 -0.046 0.000 1.027 61 D CA -0.492 53.469 54.000 -0.065 0.000 0.853 61 D CB 1.838 42.630 40.800 -0.014 0.000 1.243 61 D HN 0.319 nan 8.370 nan 0.000 0.462 62 L N 0.723 121.890 121.223 -0.093 0.000 2.334 62 L HA 0.822 5.162 4.340 -0.000 0.000 0.273 62 L C 0.772 177.643 176.870 0.002 0.000 1.013 62 L CA -0.708 54.116 54.840 -0.027 0.000 0.816 62 L CB 2.054 44.066 42.059 -0.079 0.000 1.278 62 L HN 0.448 nan 8.230 nan 0.000 0.431 70 K N 4.053 124.174 120.400 -0.465 0.000 3.077 70 K HA -0.168 4.152 4.320 -0.000 0.000 0.264 70 K C 0.854 177.337 176.600 -0.194 0.000 1.008 70 K CA 1.312 57.340 56.287 -0.433 0.000 0.740 70 K CB -1.734 30.409 32.500 -0.596 0.000 1.273 70 K HN 1.908 nan 8.250 nan 0.000 0.477 71 G N -0.620 108.115 108.800 -0.108 0.000 2.159 71 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.256 71 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.256 71 G C -0.209 174.652 174.900 -0.066 0.000 0.977 71 G CA 0.397 45.453 45.100 -0.074 0.000 0.652 71 G HN 0.292 nan 8.290 nan 0.000 0.531 72 Q N 0.449 120.215 119.800 -0.057 0.000 2.333 72 Q HA 0.538 4.878 4.340 -0.000 0.000 0.265 72 Q C 0.370 176.347 176.000 -0.038 0.000 0.989 72 Q CA -0.320 55.444 55.803 -0.064 0.000 0.842 72 Q CB 1.421 30.102 28.738 -0.094 0.000 1.262 72 Q HN 0.740 nan 8.270 nan 0.000 0.451 73 R N 2.301 122.764 120.500 -0.061 0.000 2.740 73 R HA 0.734 5.073 4.340 -0.000 0.000 0.282 73 R C -0.320 175.913 176.300 -0.112 0.000 0.969 73 R CA -0.860 55.200 56.100 -0.067 0.000 0.918 73 R CB 1.484 31.749 30.300 -0.057 0.000 1.175 73 R HN 0.445 nan 8.270 nan 0.000 0.464 74 I N 2.137 122.612 120.570 -0.158 0.000 2.439 74 I HA 0.325 4.495 4.170 -0.000 0.000 0.285 74 I C -0.247 175.740 176.117 -0.217 0.000 1.021 74 I CA -0.827 60.337 61.300 -0.226 0.000 1.091 74 I CB 2.039 39.800 38.000 -0.398 0.000 1.242 74 I HN 0.371 nan 8.210 nan 0.000 0.439 75 K N 3.343 123.651 120.400 -0.155 0.000 2.098 75 K HA 0.497 4.817 4.320 -0.000 0.000 0.261 75 K C -0.085 176.445 176.600 -0.116 0.000 0.987 75 K CA -0.466 55.756 56.287 -0.109 0.000 0.916 75 K CB 1.034 33.508 32.500 -0.044 0.000 1.039 75 K HN 0.660 nan 8.250 nan 0.000 0.455 76 T N -0.466 114.029 114.554 -0.099 0.000 3.655 76 T HA -0.100 4.250 4.350 -0.000 0.000 0.396 76 T C 0.618 175.212 174.700 -0.176 0.000 0.764 76 T CA 0.697 62.715 62.100 -0.137 0.000 2.058 76 T CB -1.825 66.990 68.868 -0.088 0.000 1.737 76 T HN 0.584 nan 8.240 nan 0.000 0.746 77 V N -0.808 118.988 119.914 -0.197 0.000 3.506 77 V HA 0.035 4.155 4.120 -0.000 0.000 0.263 77 V C 2.428 178.492 176.094 -0.049 0.000 1.203 77 V CA 0.947 63.163 62.300 -0.139 0.000 1.133 77 V CB 0.045 31.743 31.823 -0.208 0.000 0.802 77 V HN 0.773 nan 8.190 nan 0.000 0.459 78 E N 1.493 121.621 120.200 -0.120 0.000 2.097 78 E HA -0.347 4.003 4.350 -0.000 0.000 0.196 78 E C 1.849 178.460 176.600 0.018 0.000 1.000 78 E CA 2.508 58.872 56.400 -0.060 0.000 0.804 78 E CB -0.954 28.716 29.700 -0.050 0.000 0.740 78 E HN 0.851 nan 8.360 nan 0.000 0.454 79 H N -0.056 119.040 119.070 0.044 0.000 2.333 79 H HA 0.001 4.556 4.556 -0.000 0.000 0.302 79 H C 2.275 177.701 175.328 0.163 0.000 1.075 79 H CA 0.781 56.922 56.048 0.155 0.000 1.348 79 H CB 0.084 30.152 29.762 0.509 0.000 1.393 79 H HN 0.138 nan 8.280 nan 0.000 0.509 80 I N 1.188 121.867 120.570 0.181 0.000 2.394 80 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 80 I C 1.854 177.934 176.117 -0.062 0.000 1.136 80 I CA 1.139 62.298 61.300 -0.235 0.000 1.425 80 I CB -0.302 37.393 38.000 -0.509 0.000 1.079 80 I HN 0.195 nan 8.210 nan 0.000 0.425 81 L N -0.762 120.484 121.223 0.038 0.000 2.109 81 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 81 L C 2.624 179.568 176.870 0.123 0.000 1.086 81 L CA 1.398 56.308 54.840 0.117 0.000 0.760 81 L CB -0.742 41.394 42.059 0.127 0.000 0.910 81 L HN 0.273 nan 8.230 nan 0.000 0.437 82 S N -0.285 115.366 115.700 -0.082 0.000 2.356 82 S HA -0.155 4.314 4.470 -0.000 0.000 0.223 82 S C 1.989 176.536 174.600 -0.088 0.000 1.032 82 S CA 1.321 59.356 58.200 -0.274 0.000 1.005 82 S CB -0.110 62.470 63.200 -1.034 0.000 0.867 82 S HN 0.173 nan 8.310 nan 0.000 0.449 83 V N 2.130 122.083 119.914 0.066 0.000 2.343 83 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 83 V C 2.381 178.582 176.094 0.179 0.000 1.051 83 V CA 1.854 64.304 62.300 0.249 0.000 1.036 83 V CB -0.653 31.377 31.823 0.345 0.000 0.654 83 V HN 0.488 nan 8.190 nan 0.000 0.451 84 L N -0.854 120.450 121.223 0.134 0.000 2.141 84 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 84 L C 2.467 179.421 176.870 0.139 0.000 1.094 84 L CA 1.949 56.888 54.840 0.165 0.000 0.763 84 L CB -0.769 41.413 42.059 0.204 0.000 0.908 84 L HN 0.492 nan 8.230 nan 0.000 0.437 85 H N 0.224 119.191 119.070 -0.171 0.000 2.357 85 H HA -0.119 4.437 4.556 -0.000 0.000 0.301 85 H C 2.395 177.560 175.328 -0.271 0.000 1.082 85 H CA 1.076 56.721 56.048 -0.671 0.000 1.342 85 H CB 0.262 29.615 29.762 -0.681 0.000 1.389 85 H HN 0.211 nan 8.280 nan 0.000 0.511 86 L N 0.452 121.659 121.223 -0.026 0.000 2.141 86 L HA -0.156 4.183 4.340 -0.000 0.000 0.209 86 L C 1.947 178.907 176.870 0.151 0.000 1.094 86 L CA 0.708 55.565 54.840 0.028 0.000 0.763 86 L CB 0.006 42.110 42.059 0.076 0.000 0.908 86 L HN 0.360 nan 8.230 nan 0.000 0.437 87 L N -0.986 120.329 121.223 0.154 0.000 2.607 87 L HA 0.076 4.416 4.340 -0.000 0.000 0.228 87 L C 0.460 177.392 176.870 0.103 0.000 1.123 87 L CA 0.053 54.975 54.840 0.137 0.000 0.890 87 L CB -0.030 42.088 42.059 0.099 0.000 1.103 87 L HN 0.240 nan 8.230 nan 0.000 0.468 88 E N 0.398 120.655 120.200 0.095 0.000 2.637 88 E HA -0.214 4.135 4.350 -0.000 0.000 0.265 88 E C -0.108 176.546 176.600 0.090 0.000 1.073 88 E CA 0.067 56.520 56.400 0.088 0.000 0.778 88 E CB -1.047 28.722 29.700 0.115 0.000 1.362 88 E HN 0.252 nan 8.360 nan 0.000 0.413 89 I N 1.535 122.171 120.570 0.109 0.000 2.517 89 I HA -0.020 4.150 4.170 -0.000 0.000 0.285 89 I C 2.012 178.209 176.117 0.133 0.000 1.106 89 I CA 1.242 62.597 61.300 0.092 0.000 1.402 89 I CB 0.445 38.488 38.000 0.072 0.000 1.399 89 I HN 0.165 nan 8.210 nan 0.000 0.535 90 T N 1.699 116.293 114.554 0.067 0.000 2.971 90 T HA 0.196 4.546 4.350 -0.000 0.000 0.252 90 T C 0.567 175.246 174.700 -0.036 0.000 1.022 90 T CA -0.104 62.021 62.100 0.042 0.000 0.980 90 T CB 0.269 69.147 68.868 0.016 0.000 1.044 90 T HN 0.478 nan 8.240 nan 0.000 0.501 91 N N 1.985 120.663 118.700 -0.036 0.000 2.617 91 N HA 0.531 5.271 4.740 -0.000 0.000 0.263 91 N C -1.145 174.331 175.510 -0.056 0.000 1.074 91 N CA -0.281 52.734 53.050 -0.058 0.000 0.841 91 N CB 2.516 40.976 38.487 -0.045 0.000 1.221 91 N HN 0.432 nan 8.380 nan 0.000 0.529 92 V N -1.264 118.599 119.914 -0.085 0.000 3.178 92 V HA 0.671 4.791 4.120 -0.000 0.000 0.302 92 V C -0.462 175.579 176.094 -0.089 0.000 1.262 92 V CA -0.660 61.598 62.300 -0.070 0.000 1.030 92 V CB 2.080 33.856 31.823 -0.079 0.000 1.074 92 V HN 0.297 nan 8.190 nan 0.000 0.438 93 T N 3.619 118.160 114.554 -0.022 0.000 2.791 93 T HA 0.649 4.998 4.350 -0.000 0.000 0.288 93 T C -0.259 174.455 174.700 0.023 0.000 0.999 93 T CA -0.018 62.092 62.100 0.017 0.000 0.952 93 T CB 0.716 69.644 68.868 0.099 0.000 0.938 93 T HN 0.642 nan 8.240 nan 0.000 0.444 94 I N 3.777 124.303 120.570 -0.073 0.000 2.310 94 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 94 I C 0.623 176.848 176.117 0.181 0.000 1.073 94 I CA -0.569 60.722 61.300 -0.016 0.000 1.216 94 I CB 0.456 38.309 38.000 -0.245 0.000 1.415 94 I HN 0.517 nan 8.210 nan 0.000 0.480 95 E N 5.074 125.409 120.200 0.225 0.000 2.360 95 E HA 0.290 4.640 4.350 -0.000 0.000 0.269 95 E C -0.748 175.988 176.600 0.226 0.000 1.022 95 E CA -0.296 56.283 56.400 0.299 0.000 0.887 95 E CB 1.803 31.691 29.700 0.314 0.000 0.990 95 E HN 0.271 nan 8.360 nan 0.000 0.426 96 V N 5.022 125.046 119.914 0.183 0.000 2.448 96 V HA 0.327 4.447 4.120 -0.000 0.000 0.295 96 V C -0.116 176.009 176.094 0.052 0.000 1.025 96 V CA -0.614 61.747 62.300 0.102 0.000 0.859 96 V CB 1.362 33.216 31.823 0.052 0.000 0.988 96 V HN 0.564 nan 8.190 nan 0.000 0.431 97 I N 4.677 125.273 120.570 0.044 0.000 2.330 97 I HA 0.761 4.931 4.170 -0.000 0.000 0.289 97 I C 0.746 176.860 176.117 -0.004 0.000 1.001 97 I CA 0.258 61.585 61.300 0.045 0.000 1.193 97 I CB 1.276 39.336 38.000 0.099 0.000 1.345 97 I HN 0.911 nan 8.210 nan 0.000 0.461 98 G N 5.479 114.281 108.800 0.003 0.000 2.483 98 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.521 98 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.521 98 G C -0.299 174.576 174.900 -0.041 0.000 1.278 98 G CA -0.701 44.392 45.100 -0.013 0.000 0.965 98 G HN 0.562 nan 8.290 nan 0.000 0.504 99 N N 0.959 119.631 118.700 -0.047 0.000 2.204 99 N HA 0.211 4.951 4.740 -0.000 0.000 0.219 99 N C 0.224 175.686 175.510 -0.079 0.000 1.151 99 N CA 0.850 53.860 53.050 -0.066 0.000 0.867 99 N CB 1.589 40.043 38.487 -0.056 0.000 1.043 99 N HN 0.803 nan 8.380 nan 0.000 0.516 100 E N 0.399 120.553 120.200 -0.076 0.000 2.388 100 E HA 0.217 4.566 4.350 -0.000 0.000 0.280 100 E C -1.142 175.418 176.600 -0.067 0.000 1.019 100 E CA -0.638 55.715 56.400 -0.078 0.000 0.806 100 E CB 1.649 31.324 29.700 -0.041 0.000 1.246 100 E HN -0.226 nan 8.360 nan 0.000 0.443 101 I N 3.026 123.559 120.570 -0.061 0.000 2.588 101 I HA 0.204 4.374 4.170 -0.000 0.000 0.283 101 I C -2.049 174.098 176.117 0.050 0.000 1.119 101 I CA -2.228 59.079 61.300 0.012 0.000 1.419 101 I CB -0.170 37.852 38.000 0.036 0.000 1.394 101 I HN 0.415 nan 8.210 nan 0.000 0.562 102 P HA 0.050 nan 4.420 nan 0.000 0.266 102 P C 0.760 178.111 177.300 0.086 0.000 1.195 102 P CA 0.019 63.153 63.100 0.057 0.000 0.768 102 P CB 0.839 32.587 31.700 0.080 0.000 0.838 103 I N 3.669 124.251 120.570 0.020 0.000 3.030 103 I HA -0.020 4.150 4.170 -0.000 0.000 0.270 103 I C 1.038 177.137 176.117 -0.029 0.000 1.211 103 I CA 0.862 62.179 61.300 0.029 0.000 1.479 103 I CB -0.495 37.495 38.000 -0.016 0.000 1.105 103 I HN 0.353 nan 8.210 nan 0.000 0.447 104 L N -0.023 121.165 121.223 -0.058 0.000 6.519 104 L HA -0.403 3.937 4.340 -0.000 0.000 0.053 104 L C 1.059 177.891 176.870 -0.063 0.000 1.992 104 L CA 1.464 56.254 54.840 -0.084 0.000 1.661 104 L CB -1.600 40.332 42.059 -0.212 0.000 2.744 104 L HN 0.398 nan 8.230 nan 0.000 1.041 105 D N 0.952 121.310 120.400 -0.071 0.000 2.328 105 D HA 0.168 4.808 4.640 -0.000 0.000 0.226 105 D C 1.263 177.520 176.300 -0.072 0.000 1.066 105 D CA 0.917 54.883 54.000 -0.058 0.000 0.861 105 D CB 0.525 41.299 40.800 -0.042 0.000 0.912 105 D HN 0.988 nan 8.370 nan 0.000 0.521 106 G N -0.114 108.653 108.800 -0.055 0.000 2.195 106 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 106 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 106 G C 0.439 175.284 174.900 -0.091 0.000 0.984 106 G CA 0.533 45.613 45.100 -0.033 0.000 0.633 106 G HN 0.847 nan 8.290 nan 0.000 0.525 107 S N -1.439 114.177 115.700 -0.140 0.000 2.795 107 S HA 0.750 5.220 4.470 -0.000 0.000 0.308 107 S C 1.170 175.627 174.600 -0.238 0.000 1.098 107 S CA 0.373 58.411 58.200 -0.271 0.000 0.934 107 S CB 1.568 64.632 63.200 -0.228 0.000 1.300 107 S HN 1.410 nan 8.310 nan 0.000 0.566 108 G N -0.910 107.672 108.800 -0.362 0.000 3.277 108 G HA2 0.100 4.060 3.960 -0.000 0.000 0.243 108 G HA3 0.100 4.060 3.960 -0.000 0.000 0.243 108 G C 0.832 175.809 174.900 0.129 0.000 1.107 108 G CA -0.415 44.735 45.100 0.084 0.000 0.771 108 G HN 0.702 nan 8.290 nan 0.000 0.544 109 W N 1.275 122.495 121.300 -0.133 0.000 2.315 109 W HA -0.190 4.470 4.660 -0.000 0.000 0.323 109 W C 1.808 178.370 176.519 0.073 0.000 1.233 109 W CA 1.760 59.095 57.345 -0.016 0.000 1.267 109 W CB -0.035 29.387 29.460 -0.064 0.000 1.160 109 W HN 0.414 nan 8.180 nan 0.000 0.474 110 E N -0.410 119.713 120.200 -0.128 0.000 2.085 110 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 110 E C 2.253 178.841 176.600 -0.020 0.000 0.994 110 E CA 1.857 58.155 56.400 -0.169 0.000 0.801 110 E CB -0.841 28.818 29.700 -0.069 0.000 0.743 110 E HN 0.319 nan 8.360 nan 0.000 0.453 111 F N -0.659 119.218 119.950 -0.121 0.000 2.069 111 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 111 F C 2.406 178.190 175.800 -0.026 0.000 1.113 111 F CA 0.930 58.785 58.000 -0.242 0.000 1.214 111 F CB -0.435 38.434 39.000 -0.218 0.000 0.978 111 F HN 0.161 nan 8.300 nan 0.000 0.474 112 Y N 1.499 121.848 120.300 0.082 0.000 2.097 112 Y HA -0.268 4.281 4.550 -0.000 0.000 0.282 112 Y C 2.473 178.287 175.900 -0.144 0.000 1.152 112 Y CA 1.770 59.864 58.100 -0.009 0.000 1.136 112 Y CB -0.472 37.986 38.460 -0.004 0.000 0.975 112 Y HN -0.046 nan 8.280 nan 0.000 0.498 113 E N 0.139 120.125 120.200 -0.357 0.000 2.077 113 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 113 E C 2.377 178.833 176.600 -0.240 0.000 0.989 113 E CA 1.185 57.304 56.400 -0.469 0.000 0.800 113 E CB -0.750 28.504 29.700 -0.745 0.000 0.746 113 E HN 0.575 nan 8.360 nan 0.000 0.452 114 A N 1.127 123.900 122.820 -0.077 0.000 1.855 114 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 114 A C 2.367 179.962 177.584 0.018 0.000 1.191 114 A CA 1.150 53.206 52.037 0.031 0.000 0.613 114 A CB -0.669 18.470 19.000 0.230 0.000 0.829 114 A HN 0.171 nan 8.150 nan 0.000 0.442 115 I N -0.981 119.624 120.570 0.059 0.000 2.226 115 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 115 I C 2.693 178.755 176.117 -0.092 0.000 1.100 115 I CA 1.537 62.846 61.300 0.015 0.000 1.374 115 I CB -0.378 37.648 38.000 0.044 0.000 1.057 115 I HN 0.368 nan 8.210 nan 0.000 0.413 116 R N 1.827 122.188 120.500 -0.232 0.000 2.103 116 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 116 R C 1.670 177.878 176.300 -0.154 0.000 1.142 116 R CA 1.633 57.559 56.100 -0.290 0.000 0.960 116 R CB -0.053 29.919 30.300 -0.547 0.000 0.858 116 R HN 0.318 nan 8.270 nan 0.000 0.439 117 K N -0.006 120.319 120.400 -0.125 0.000 2.476 117 K HA 0.098 4.418 4.320 -0.000 0.000 0.196 117 K C -0.122 176.448 176.600 -0.049 0.000 1.025 117 K CA -0.006 56.237 56.287 -0.074 0.000 1.138 117 K CB 0.194 32.655 32.500 -0.065 0.000 0.860 117 K HN 0.213 nan 8.250 nan 0.000 0.515 121 L N 4.860 126.084 121.223 0.001 0.000 2.406 121 L HA 0.553 4.893 4.340 -0.000 0.000 0.270 121 L C -0.839 176.035 176.870 0.006 0.000 0.982 121 L CA -0.120 54.721 54.840 0.002 0.000 0.843 121 L CB 1.237 43.295 42.059 -0.001 0.000 1.225 121 L HN 0.434 nan 8.230 nan 0.000 0.412 122 N N 3.218 121.924 118.700 0.009 0.000 2.492 122 N HA 0.334 5.074 4.740 -0.000 0.000 0.262 122 N C -0.595 174.920 175.510 0.009 0.000 1.202 122 N CA 0.025 53.083 53.050 0.013 0.000 0.926 122 N CB 0.643 39.140 38.487 0.017 0.000 1.078 122 N HN 0.634 nan 8.380 nan 0.000 0.454 123 Q N 0.822 120.627 119.800 0.008 0.000 2.712 123 Q HA 0.447 4.787 4.340 -0.000 0.000 0.267 123 Q C -0.863 175.140 176.000 0.006 0.000 1.062 123 Q CA -0.911 54.894 55.803 0.003 0.000 0.888 123 Q CB 0.992 29.729 28.738 -0.002 0.000 1.374 123 Q HN 0.469 nan 8.270 nan 0.000 0.498 124 N N 1.274 119.975 118.700 0.002 0.000 2.609 124 N HA 0.378 5.118 4.740 -0.000 0.000 0.234 124 N C -1.403 174.109 175.510 0.003 0.000 1.001 124 N CA -0.310 52.743 53.050 0.005 0.000 0.926 124 N CB 0.702 39.191 38.487 0.003 0.000 1.130 124 N HN 0.370 nan 8.380 nan 0.000 0.510 125 R N 1.236 121.740 120.500 0.007 0.000 6.121 125 R HA -0.031 4.309 4.340 -0.000 0.000 0.268 125 R C -1.526 174.780 176.300 0.009 0.000 0.887 125 R CA -0.498 55.606 56.100 0.006 0.000 1.615 125 R CB 0.333 30.631 30.300 -0.003 0.000 1.213 125 R HN 0.282 nan 8.270 nan 0.000 0.738 126 E N 4.416 124.629 120.200 0.022 0.000 2.392 126 E HA 0.116 4.466 4.350 -0.000 0.000 0.264 126 E C 0.465 177.068 176.600 0.006 0.000 1.024 126 E CA 0.039 56.462 56.400 0.038 0.000 0.903 126 E CB 0.650 30.390 29.700 0.065 0.000 0.963 126 E HN 0.397 nan 8.360 nan 0.000 0.432 127 I N 1.995 122.543 120.570 -0.037 0.000 2.648 127 I HA -0.102 4.068 4.170 -0.000 0.000 0.284 127 I C 1.029 177.049 176.117 -0.162 0.000 1.153 127 I CA 0.481 61.653 61.300 -0.213 0.000 1.426 127 I CB 0.305 37.953 38.000 -0.587 0.000 1.381 127 I HN 0.224 nan 8.210 nan 0.000 0.571 128 D N 7.275 127.601 120.400 -0.123 0.000 2.518 128 D HA 0.134 4.773 4.640 -0.000 0.000 0.230 128 D C -0.520 175.798 176.300 0.030 0.000 1.138 128 D CA -0.408 53.598 54.000 0.011 0.000 0.964 128 D CB 0.168 40.985 40.800 0.028 0.000 1.011 128 D HN 0.189 nan 8.370 nan 0.000 0.517 129 Y N 1.172 121.537 120.300 0.108 0.000 2.550 129 Y HA 0.022 4.572 4.550 -0.000 0.000 0.343 129 Y C 0.625 176.629 175.900 0.173 0.000 1.245 129 Y CA -0.118 58.074 58.100 0.153 0.000 1.462 129 Y CB 0.362 38.903 38.460 0.135 0.000 1.340 129 Y HN 0.266 nan 8.280 nan 0.000 0.604 130 F N 3.110 123.223 119.950 0.271 0.000 2.368 130 F HA 0.453 4.980 4.527 -0.000 0.000 0.362 130 F C -0.759 175.171 175.800 0.217 0.000 1.137 130 F CA -0.843 57.278 58.000 0.202 0.000 1.161 130 F CB -0.018 39.093 39.000 0.185 0.000 1.265 130 F HN 0.097 nan 8.300 nan 0.000 0.530 131 V N 7.163 126.977 119.914 -0.167 0.000 2.383 131 V HA 0.182 4.302 4.120 -0.000 0.000 0.275 131 V C 0.016 175.984 176.094 -0.210 0.000 1.036 131 V CA -0.930 61.322 62.300 -0.081 0.000 0.889 131 V CB 1.095 32.886 31.823 -0.054 0.000 0.985 131 V HN 0.467 nan 8.190 nan 0.000 0.459 132 V N 5.401 125.305 119.914 -0.016 0.000 2.529 132 V HA 0.055 4.175 4.120 -0.000 0.000 0.292 132 V C 1.170 177.223 176.094 -0.070 0.000 1.028 132 V CA 0.407 62.699 62.300 -0.013 0.000 1.074 132 V CB 0.427 32.247 31.823 -0.004 0.000 0.958 132 V HN 1.010 nan 8.190 nan 0.000 0.481 133 E N 3.049 123.200 120.200 -0.081 0.000 2.307 133 E HA 0.097 4.447 4.350 -0.000 0.000 0.195 133 E C 0.336 176.908 176.600 -0.047 0.000 0.975 133 E CA 0.272 56.631 56.400 -0.068 0.000 0.878 133 E CB 0.589 30.243 29.700 -0.077 0.000 0.845 133 E HN 0.953 nan 8.360 nan 0.000 0.488 134 E N 0.102 120.280 120.200 -0.037 0.000 2.433 134 E HA 0.402 4.752 4.350 -0.000 0.000 0.278 134 E C -2.974 173.607 176.600 -0.031 0.000 0.976 134 E CA -2.569 53.812 56.400 -0.031 0.000 0.793 134 E CB 1.399 31.087 29.700 -0.019 0.000 1.311 134 E HN -0.289 nan 8.360 nan 0.000 0.460 135 P HA 0.196 nan 4.420 nan 0.000 0.269 135 P C -1.088 176.205 177.300 -0.012 0.000 1.209 135 P CA -0.076 63.004 63.100 -0.033 0.000 0.776 135 P CB 0.372 32.053 31.700 -0.031 0.000 0.876 136 I N 2.892 123.460 120.570 -0.004 0.000 2.775 136 I HA 0.504 4.674 4.170 -0.000 0.000 0.295 136 I C -1.823 174.317 176.117 0.040 0.000 1.287 136 I CA -0.868 60.447 61.300 0.024 0.000 1.029 136 I CB 1.612 39.640 38.000 0.046 0.000 1.282 136 I HN 0.199 nan 8.210 nan 0.000 0.426 137 I N 7.399 127.997 120.570 0.046 0.000 2.571 137 I HA 0.526 4.696 4.170 -0.000 0.000 0.289 137 I C -1.025 175.129 176.117 0.060 0.000 1.115 137 I CA -0.992 60.344 61.300 0.060 0.000 1.045 137 I CB 2.046 40.074 38.000 0.047 0.000 1.238 137 I HN 0.446 nan 8.210 nan 0.000 0.424 138 V N 2.089 122.048 119.914 0.075 0.000 2.555 138 V HA 0.702 4.822 4.120 -0.000 0.000 0.302 138 V C -0.551 175.585 176.094 0.069 0.000 1.038 138 V CA -0.335 62.004 62.300 0.064 0.000 0.887 138 V CB 1.828 33.689 31.823 0.063 0.000 0.991 138 V HN 0.783 nan 8.190 nan 0.000 0.434 139 E N 2.386 122.620 120.200 0.057 0.000 2.359 139 E HA 0.653 5.002 4.350 -0.000 0.000 0.266 139 E C -1.603 175.027 176.600 0.049 0.000 0.920 139 E CA -0.758 55.679 56.400 0.062 0.000 0.788 139 E CB 2.620 32.355 29.700 0.058 0.000 1.279 139 E HN 0.861 nan 8.360 nan 0.000 0.438 140 D N 1.667 122.098 120.400 0.051 0.000 2.301 140 D HA -0.008 4.632 4.640 -0.000 0.000 0.203 140 D C -1.123 175.198 176.300 0.037 0.000 1.300 140 D CA -0.127 53.894 54.000 0.036 0.000 0.899 140 D CB 0.738 41.554 40.800 0.026 0.000 1.597 140 D HN 0.422 nan 8.370 nan 0.000 0.538 141 E N 1.877 122.097 120.200 0.035 0.000 2.332 141 E HA -0.236 4.114 4.350 -0.000 0.000 0.162 141 E C 1.001 177.631 176.600 0.050 0.000 1.637 141 E CA 1.509 57.929 56.400 0.034 0.000 0.654 141 E CB -1.300 28.412 29.700 0.020 0.000 1.072 141 E HN 1.033 nan 8.360 nan 0.000 0.336 142 G N 1.080 109.929 108.800 0.082 0.000 2.458 142 G HA2 -0.419 3.540 3.960 -0.000 0.000 0.237 142 G HA3 -0.419 3.540 3.960 -0.000 0.000 0.237 142 G C 0.508 175.540 174.900 0.220 0.000 1.113 142 G CA 0.601 45.791 45.100 0.150 0.000 0.655 142 G HN 0.439 nan 8.290 nan 0.000 0.513 143 R N 0.271 120.832 120.500 0.100 0.000 2.643 143 R HA 0.679 5.019 4.340 -0.000 0.000 0.270 143 R C 0.017 176.403 176.300 0.144 0.000 1.061 143 R CA 0.411 56.551 56.100 0.066 0.000 1.107 143 R CB 0.951 31.249 30.300 -0.003 0.000 0.999 143 R HN 0.543 nan 8.270 nan 0.000 0.460 144 L N 2.862 124.193 121.223 0.180 0.000 2.545 144 L HA 0.565 4.905 4.340 -0.000 0.000 0.258 144 L C -1.692 175.268 176.870 0.150 0.000 0.942 144 L CA -0.656 54.289 54.840 0.176 0.000 0.855 144 L CB 1.828 44.020 42.059 0.222 0.000 1.374 144 L HN 0.607 nan 8.230 nan 0.000 0.411 145 I N 3.899 124.554 120.570 0.141 0.000 2.569 145 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 145 I C -1.100 175.129 176.117 0.187 0.000 1.088 145 I CA -0.612 60.781 61.300 0.156 0.000 1.047 145 I CB 2.195 40.281 38.000 0.142 0.000 1.237 145 I HN 0.529 nan 8.210 nan 0.000 0.421 146 K N 4.918 125.458 120.400 0.233 0.000 2.316 146 K HA 0.904 5.224 4.320 -0.000 0.000 0.251 146 K C -1.545 175.122 176.600 0.112 0.000 0.934 146 K CA -0.424 55.961 56.287 0.163 0.000 0.802 146 K CB 2.488 35.073 32.500 0.142 0.000 1.171 146 K HN 0.751 nan 8.250 nan 0.000 0.426 147 A N 2.919 125.724 122.820 -0.025 0.000 2.454 147 A HA 0.661 4.981 4.320 -0.000 0.000 0.302 147 A C -1.556 175.876 177.584 -0.253 0.000 1.079 147 A CA -0.659 51.175 52.037 -0.338 0.000 0.731 147 A CB 1.303 20.052 19.000 -0.418 0.000 1.299 147 A HN 0.908 nan 8.150 nan 0.000 0.413 148 E N 0.522 120.520 120.200 -0.336 0.000 2.423 148 E HA 0.545 4.894 4.350 -0.000 0.000 0.280 148 E C -3.128 173.366 176.600 -0.177 0.000 1.030 148 E CA -2.149 54.141 56.400 -0.184 0.000 0.812 148 E CB 1.133 30.764 29.700 -0.115 0.000 1.313 148 E HN 0.255 nan 8.360 nan 0.000 0.456 149 P HA 0.033 nan 4.420 nan 0.000 0.266 149 P C -0.834 176.429 177.300 -0.062 0.000 1.186 149 P CA 0.311 63.367 63.100 -0.073 0.000 0.767 149 P CB 0.584 32.251 31.700 -0.056 0.000 0.820 150 S N 0.898 116.575 115.700 -0.038 0.000 2.579 150 S HA 0.128 4.598 4.470 -0.000 0.000 0.290 150 S C 0.015 174.604 174.600 -0.017 0.000 1.123 150 S CA -0.649 57.537 58.200 -0.023 0.000 0.894 150 S CB 0.486 63.682 63.200 -0.007 0.000 1.095 150 S HN 0.303 nan 8.310 nan 0.000 0.450 151 D N 2.025 122.407 120.400 -0.030 0.000 2.312 151 D HA 0.076 4.716 4.640 -0.000 0.000 0.211 151 D C 0.913 177.179 176.300 -0.057 0.000 0.964 151 D CA 1.257 55.228 54.000 -0.049 0.000 0.877 151 D CB 0.223 40.993 40.800 -0.049 0.000 0.924 151 D HN 0.736 nan 8.370 nan 0.000 0.515 152 T N -1.657 112.884 114.554 -0.022 0.000 2.900 152 T HA 0.418 4.768 4.350 -0.000 0.000 0.295 152 T C -0.405 174.334 174.700 0.064 0.000 1.044 152 T CA -1.035 61.062 62.100 -0.007 0.000 0.995 152 T CB 2.386 71.238 68.868 -0.028 0.000 1.072 152 T HN -0.160 nan 8.240 nan 0.000 0.473 153 L N 1.813 123.105 121.223 0.115 0.000 2.477 153 L HA 0.469 4.809 4.340 -0.000 0.000 0.272 153 L C 0.210 177.216 176.870 0.227 0.000 1.157 153 L CA 0.660 55.639 54.840 0.230 0.000 0.889 153 L CB -0.242 41.962 42.059 0.242 0.000 1.158 153 L HN 0.922 nan 8.230 nan 0.000 0.473 154 E N 4.049 124.420 120.200 0.286 0.000 2.263 154 E HA 0.587 4.937 4.350 -0.000 0.000 0.268 154 E C -1.930 174.896 176.600 0.376 0.000 0.884 154 E CA -0.699 55.842 56.400 0.235 0.000 0.766 154 E CB 1.662 31.429 29.700 0.111 0.000 1.196 154 E HN 0.439 nan 8.360 nan 0.000 0.416 155 V N 3.422 123.573 119.914 0.396 0.000 2.525 155 V HA 0.438 4.557 4.120 -0.000 0.000 0.299 155 V C -0.468 175.807 176.094 0.300 0.000 1.034 155 V CA -0.679 61.837 62.300 0.360 0.000 0.863 155 V CB 1.963 33.944 31.823 0.263 0.000 0.999 155 V HN 0.723 nan 8.190 nan 0.000 0.423 156 T N 4.464 119.177 114.554 0.266 0.000 2.807 156 T HA 0.575 4.925 4.350 -0.000 0.000 0.279 156 T C -1.339 173.446 174.700 0.141 0.000 0.993 156 T CA -0.360 61.873 62.100 0.222 0.000 0.970 156 T CB 1.261 70.282 68.868 0.255 0.000 0.950 156 T HN 0.570 nan 8.240 nan 0.000 0.441 157 Y N 2.048 122.392 120.300 0.074 0.000 2.350 157 Y HA 0.524 5.074 4.550 -0.000 0.000 0.338 157 Y C -0.212 175.699 175.900 0.017 0.000 0.961 157 Y CA -0.802 57.291 58.100 -0.012 0.000 1.100 157 Y CB 1.262 39.764 38.460 0.070 0.000 1.179 157 Y HN 0.614 nan 8.280 nan 0.000 0.454 158 E N 4.062 123.951 120.200 -0.518 0.000 2.176 158 E HA 0.577 4.927 4.350 -0.000 0.000 0.267 158 E C -0.944 175.465 176.600 -0.319 0.000 0.893 158 E CA -0.823 55.497 56.400 -0.134 0.000 0.761 158 E CB 1.271 31.041 29.700 0.116 0.000 1.133 158 E HN 0.919 nan 8.360 nan 0.000 0.409 159 G N 2.676 111.437 108.800 -0.066 0.000 2.454 159 G HA2 0.365 4.325 3.960 -0.000 0.000 0.329 159 G HA3 0.365 4.325 3.960 -0.000 0.000 0.329 159 G C -1.078 173.563 174.900 -0.431 0.000 1.177 159 G CA -0.494 44.382 45.100 -0.374 0.000 0.951 159 G HN 0.533 nan 8.290 nan 0.000 0.485 160 E N 0.996 120.805 120.200 -0.652 0.000 2.518 160 E HA 0.371 4.721 4.350 -0.000 0.000 0.240 160 E C -1.159 175.212 176.600 -0.382 0.000 0.996 160 E CA -0.526 55.684 56.400 -0.317 0.000 0.768 160 E CB 0.522 30.143 29.700 -0.130 0.000 1.329 160 E HN 0.283 nan 8.360 nan 0.000 0.408 161 F N 2.159 122.138 119.950 0.050 0.000 2.375 161 F HA 0.313 4.840 4.527 -0.000 0.000 0.333 161 F C 1.482 177.272 175.800 -0.018 0.000 1.104 161 F CA -0.796 57.219 58.000 0.024 0.000 1.149 161 F CB 1.055 40.089 39.000 0.058 0.000 1.190 161 F HN 0.203 nan 8.300 nan 0.000 0.533 162 K N 2.030 122.504 120.400 0.125 0.000 2.504 162 K HA 0.078 4.398 4.320 -0.000 0.000 0.199 162 K C -0.341 176.298 176.600 0.065 0.000 1.028 162 K CA 0.052 56.351 56.287 0.020 0.000 1.164 162 K CB -1.044 31.372 32.500 -0.139 0.000 0.877 162 K HN 0.672 nan 8.250 nan 0.000 0.508 168 L N 1.881 122.832 121.223 -0.454 0.000 2.201 168 L HA 0.259 4.599 4.340 -0.000 0.000 0.212 168 L C 2.119 179.073 176.870 0.139 0.000 1.105 168 L CA 1.365 56.086 54.840 -0.197 0.000 0.775 168 L CB -1.285 40.505 42.059 -0.449 0.000 0.913 168 L HN 0.679 nan 8.230 nan 0.000 0.440 169 G N 0.558 109.468 108.800 0.183 0.000 2.634 169 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.309 169 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.309 169 G C 0.108 175.151 174.900 0.238 0.000 1.265 169 G CA 0.095 45.312 45.100 0.195 0.000 0.998 169 G HN 0.370 nan 8.290 nan 0.000 0.551 170 R N 1.186 121.794 120.500 0.180 0.000 2.207 170 R HA 0.474 4.814 4.340 -0.000 0.000 0.334 170 R C 0.004 176.424 176.300 0.201 0.000 1.013 170 R CA -0.164 56.036 56.100 0.167 0.000 0.858 170 R CB 1.087 31.469 30.300 0.137 0.000 1.094 170 R HN 0.608 nan 8.270 nan 0.000 0.457 171 Q N 1.845 121.792 119.800 0.245 0.000 2.413 171 Q HA 0.468 4.807 4.340 -0.000 0.000 0.276 171 Q C -1.059 175.098 176.000 0.261 0.000 1.099 171 Q CA -0.961 54.998 55.803 0.261 0.000 0.814 171 Q CB 3.474 32.401 28.738 0.314 0.000 1.379 171 Q HN 0.335 nan 8.270 nan 0.000 0.436 172 K N 1.505 122.059 120.400 0.257 0.000 2.525 172 K HA 0.594 4.914 4.320 -0.000 0.000 0.254 172 K C -2.111 174.679 176.600 0.316 0.000 0.934 172 K CA -0.500 55.946 56.287 0.265 0.000 0.802 172 K CB 1.550 34.173 32.500 0.206 0.000 1.295 172 K HN 0.543 nan 8.250 nan 0.000 0.433 173 F N 1.351 121.400 119.950 0.165 0.000 2.591 173 F HA 0.489 5.016 4.527 -0.000 0.000 0.309 173 F C -1.465 174.426 175.800 0.150 0.000 1.098 173 F CA -0.225 57.853 58.000 0.131 0.000 0.937 173 F CB 2.529 41.592 39.000 0.104 0.000 1.250 173 F HN 0.396 nan 8.300 nan 0.000 0.447 174 T N 6.308 120.380 114.554 -0.803 0.000 2.841 174 T HA 0.414 4.764 4.350 -0.000 0.000 0.285 174 T C -1.114 173.319 174.700 -0.445 0.000 0.991 174 T CA -0.313 61.559 62.100 -0.380 0.000 0.966 174 T CB 0.992 69.736 68.868 -0.206 0.000 0.962 174 T HN 0.492 nan 8.240 nan 0.000 0.438 180 E N 1.361 121.182 120.200 -0.631 0.000 2.608 180 E HA 0.384 4.734 4.350 -0.000 0.000 0.259 180 E C 1.248 177.730 176.600 -0.197 0.000 0.951 180 E CA 1.632 57.862 56.400 -0.284 0.000 0.945 180 E CB 0.509 30.167 29.700 -0.070 0.000 0.916 180 E HN 1.835 nan 8.360 nan 0.000 0.477 181 G N 3.581 112.354 108.800 -0.046 0.000 2.232 181 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.226 181 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.226 181 G C 0.497 175.419 174.900 0.037 0.000 0.996 181 G CA -0.105 45.003 45.100 0.012 0.000 0.626 181 G HN 0.520 nan 8.290 nan 0.000 0.509 182 N N 1.095 119.786 118.700 -0.014 0.000 2.321 182 N HA 0.384 5.124 4.740 -0.000 0.000 0.242 182 N C 1.366 177.052 175.510 0.294 0.000 1.141 182 N CA 0.443 53.543 53.050 0.084 0.000 0.864 182 N CB 0.464 38.944 38.487 -0.011 0.000 1.100 182 N HN 0.438 nan 8.380 nan 0.000 0.510 183 E N 1.037 121.449 120.200 0.353 0.000 2.086 183 E HA -0.212 4.138 4.350 -0.000 0.000 0.200 183 E C 1.140 177.744 176.600 0.007 0.000 1.012 183 E CA 1.273 57.828 56.400 0.259 0.000 0.812 183 E CB -0.126 29.673 29.700 0.165 0.000 0.743 183 E HN 0.507 nan 8.360 nan 0.000 0.453 184 E N 0.406 120.618 120.200 0.020 0.000 2.401 184 E HA -0.173 4.177 4.350 -0.000 0.000 0.199 184 E C 1.310 177.915 176.600 0.009 0.000 1.023 184 E CA 0.588 56.994 56.400 0.010 0.000 0.859 184 E CB -0.081 29.700 29.700 0.135 0.000 0.780 184 E HN 0.450 nan 8.360 nan 0.000 0.523 185 E N 0.166 120.387 120.200 0.034 0.000 2.442 185 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 185 E C 1.985 178.441 176.600 -0.239 0.000 1.030 185 E CA 0.502 56.862 56.400 -0.067 0.000 0.869 185 E CB 0.217 29.998 29.700 0.135 0.000 0.857 185 E HN 0.460 nan 8.360 nan 0.000 0.505 186 I N -2.852 117.637 120.570 -0.134 0.000 4.471 186 I HA 0.041 4.211 4.170 -0.000 0.000 0.326 186 I C 1.969 177.863 176.117 -0.372 0.000 1.300 186 I CA 0.001 61.161 61.300 -0.232 0.000 1.237 186 I CB 0.144 38.095 38.000 -0.082 0.000 1.195 186 I HN -0.134 nan 8.210 nan 0.000 0.427 187 V N -0.283 119.432 119.914 -0.330 0.000 3.241 187 V HA 0.015 4.135 4.120 -0.000 0.000 0.269 187 V C 1.874 177.780 176.094 -0.313 0.000 1.151 187 V CA 1.295 63.322 62.300 -0.454 0.000 1.158 187 V CB -0.798 30.831 31.823 -0.324 0.000 0.764 187 V HN 0.510 nan 8.190 nan 0.000 0.508 188 L N 0.522 121.628 121.223 -0.195 0.000 2.556 188 L HA 0.522 4.861 4.340 -0.000 0.000 0.226 188 L C 1.725 178.526 176.870 -0.115 0.000 1.089 188 L CA 0.434 55.200 54.840 -0.124 0.000 0.864 188 L CB -0.177 41.826 42.059 -0.092 0.000 1.067 188 L HN 0.325 nan 8.230 nan 0.000 0.477 189 A N 1.122 123.857 122.820 -0.141 0.000 2.522 189 A HA 0.283 4.603 4.320 -0.000 0.000 0.256 189 A C 0.128 177.701 177.584 -0.019 0.000 1.086 189 A CA -0.028 51.977 52.037 -0.053 0.000 0.763 189 A CB -0.112 18.826 19.000 -0.103 0.000 1.024 189 A HN 0.256 nan 8.150 nan 0.000 0.502 190 R N 1.464 121.918 120.500 -0.076 0.000 2.577 190 R HA 0.439 4.779 4.340 -0.000 0.000 0.269 190 R C 0.407 176.435 176.300 -0.454 0.000 1.084 190 R CA -0.315 55.679 56.100 -0.178 0.000 1.163 190 R CB 0.324 30.528 30.300 -0.160 0.000 1.100 190 R HN 0.645 nan 8.270 nan 0.000 0.547 191 T N 2.251 116.450 114.554 -0.591 0.000 2.932 191 T HA 0.220 4.570 4.350 -0.000 0.000 0.312 191 T C -0.332 174.178 174.700 -0.317 0.000 1.071 191 T CA 0.487 62.162 62.100 -0.708 0.000 1.128 191 T CB -0.023 68.693 68.868 -0.254 0.000 0.984 191 T HN 0.438 nan 8.240 nan 0.000 0.549 192 F N -0.372 119.318 119.950 -0.434 0.000 2.629 192 F HA 0.881 5.408 4.527 -0.000 0.000 0.316 192 F C -0.736 174.823 175.800 -0.402 0.000 1.081 192 F CA -1.547 56.214 58.000 -0.399 0.000 0.954 192 F CB 1.238 39.971 39.000 -0.445 0.000 1.337 192 F HN 0.701 nan 8.300 nan 0.000 0.474 193 A N 1.291 123.859 122.820 -0.420 0.000 2.594 193 A HA 0.700 5.019 4.320 -0.000 0.000 0.296 193 A C -2.113 175.098 177.584 -0.622 0.000 1.061 193 A CA -0.754 50.959 52.037 -0.541 0.000 0.689 193 A CB 0.725 19.514 19.000 -0.352 0.000 1.280 193 A HN 0.712 nan 8.150 nan 0.000 0.406 194 F N 1.581 121.280 119.950 -0.419 0.000 2.394 194 F HA 0.300 4.826 4.527 -0.000 0.000 0.340 194 F C 1.636 177.064 175.800 -0.619 0.000 1.105 194 F CA 0.076 57.640 58.000 -0.726 0.000 1.124 194 F CB 1.249 39.235 39.000 -1.691 0.000 1.145 194 F HN 0.819 nan 8.300 nan 0.000 0.505 195 D N 1.444 121.706 120.400 -0.231 0.000 2.149 195 D HA -0.310 4.330 4.640 -0.000 0.000 0.194 195 D C 1.625 177.926 176.300 0.002 0.000 1.001 195 D CA 1.527 55.441 54.000 -0.144 0.000 0.849 195 D CB -1.185 39.603 40.800 -0.021 0.000 0.939 195 D HN 0.732 nan 8.370 nan 0.000 0.449 196 W N 1.823 123.212 121.300 0.149 0.000 2.848 196 W HA 0.101 4.761 4.660 -0.000 0.000 0.241 196 W C 1.340 177.929 176.519 0.116 0.000 1.289 196 W CA 0.568 57.982 57.345 0.116 0.000 1.396 196 W CB -0.756 28.765 29.460 0.101 0.000 1.138 196 W HN 0.352 nan 8.180 nan 0.000 0.677 197 E N -0.451 119.754 120.200 0.008 0.000 2.490 197 E HA -0.018 4.332 4.350 -0.000 0.000 0.209 197 E C 1.652 178.290 176.600 0.065 0.000 0.971 197 E CA -0.034 56.435 56.400 0.115 0.000 0.988 197 E CB -0.386 29.355 29.700 0.068 0.000 1.029 197 E HN 0.213 nan 8.360 nan 0.000 0.496 198 I N 2.646 123.205 120.570 -0.018 0.000 2.226 198 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 198 I C 2.533 178.642 176.117 -0.013 0.000 1.100 198 I CA 1.586 62.853 61.300 -0.055 0.000 1.374 198 I CB -1.150 36.790 38.000 -0.100 0.000 1.057 198 I HN 0.347 nan 8.210 nan 0.000 0.413 199 E N 0.467 120.692 120.200 0.042 0.000 2.070 199 E HA -0.337 4.013 4.350 -0.000 0.000 0.197 199 E C 2.337 178.974 176.600 0.061 0.000 1.004 199 E CA 1.907 58.339 56.400 0.053 0.000 0.805 199 E CB -0.219 29.534 29.700 0.089 0.000 0.744 199 E HN 0.575 nan 8.360 nan 0.000 0.451 200 H N 0.478 119.563 119.070 0.024 0.000 2.290 200 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 200 H C 2.062 177.374 175.328 -0.026 0.000 1.087 200 H CA 2.310 58.372 56.048 0.025 0.000 1.291 200 H CB -0.357 29.445 29.762 0.068 0.000 1.369 200 H HN 0.205 nan 8.280 nan 0.000 0.492 201 I N 0.379 120.811 120.570 -0.230 0.000 2.151 201 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 201 I C 2.318 178.284 176.117 -0.251 0.000 1.080 201 I CA 1.462 62.545 61.300 -0.362 0.000 1.339 201 I CB -0.271 37.554 38.000 -0.293 0.000 1.039 201 I HN 0.284 nan 8.210 nan 0.000 0.409 202 K N 0.596 120.905 120.400 -0.150 0.000 2.097 202 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 202 K C 2.088 178.627 176.600 -0.102 0.000 1.050 202 K CA 1.047 57.273 56.287 -0.101 0.000 0.938 202 K CB -0.281 32.181 32.500 -0.063 0.000 0.718 202 K HN 0.093 nan 8.250 nan 0.000 0.442 203 K N 1.434 121.767 120.400 -0.112 0.000 2.097 203 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 203 K C 1.590 178.123 176.600 -0.112 0.000 1.049 203 K CA 0.926 57.162 56.287 -0.084 0.000 0.933 203 K CB -0.103 32.372 32.500 -0.042 0.000 0.717 203 K HN 0.081 nan 8.250 nan 0.000 0.442 204 V N -2.297 117.493 119.914 -0.205 0.000 3.490 204 V HA 0.365 4.485 4.120 -0.000 0.000 0.315 204 V C 0.841 176.858 176.094 -0.128 0.000 1.284 204 V CA 0.348 62.547 62.300 -0.168 0.000 1.233 204 V CB -0.749 30.931 31.823 -0.237 0.000 1.101 204 V HN 0.373 nan 8.190 nan 0.000 0.425 205 G N 0.069 108.803 108.800 -0.110 0.000 2.143 205 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.248 205 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.248 205 G C -0.119 174.725 174.900 -0.092 0.000 0.991 205 G CA 0.733 45.779 45.100 -0.089 0.000 0.689 205 G HN 0.603 nan 8.290 nan 0.000 0.522 206 L N -1.534 119.625 121.223 -0.106 0.000 2.464 206 L HA 0.732 5.072 4.340 -0.000 0.000 0.264 206 L C 1.969 178.861 176.870 0.036 0.000 1.062 206 L CA -0.548 54.260 54.840 -0.053 0.000 0.935 206 L CB 0.593 42.547 42.059 -0.175 0.000 1.603 206 L HN 0.829 nan 8.230 nan 0.000 0.528 207 G N 0.029 108.972 108.800 0.240 0.000 2.309 207 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.286 207 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.286 207 G C 0.851 175.741 174.900 -0.017 0.000 1.002 207 G CA 1.024 46.158 45.100 0.057 0.000 0.786 207 G HN 0.683 nan 8.290 nan 0.000 0.511 208 K N -0.531 119.870 120.400 0.002 0.000 2.362 208 K HA 0.052 4.372 4.320 -0.000 0.000 0.200 208 K C 2.347 178.930 176.600 -0.028 0.000 1.046 208 K CA 0.895 57.172 56.287 -0.018 0.000 0.952 208 K CB 0.031 32.525 32.500 -0.009 0.000 0.753 208 K HN 0.386 nan 8.250 nan 0.000 0.466 209 G N 0.692 109.466 108.800 -0.044 0.000 3.159 209 G HA2 0.097 4.057 3.960 -0.000 0.000 0.232 209 G HA3 0.097 4.057 3.960 -0.000 0.000 0.232 209 G C 0.463 175.321 174.900 -0.070 0.000 1.116 209 G CA -0.216 44.854 45.100 -0.049 0.000 0.767 209 G HN 0.237 nan 8.290 nan 0.000 0.547 210 G N 0.505 109.251 108.800 -0.089 0.000 2.491 210 G HA2 0.444 4.404 3.960 -0.000 0.000 0.238 210 G HA3 0.444 4.404 3.960 -0.000 0.000 0.238 210 G C 0.178 175.028 174.900 -0.082 0.000 1.277 210 G CA 0.878 45.916 45.100 -0.103 0.000 0.851 210 G HN 1.026 nan 8.290 nan 0.000 0.573 211 S N 0.348 115.998 115.700 -0.084 0.000 2.661 211 S HA 0.311 4.781 4.470 -0.000 0.000 0.268 211 S C 0.602 175.158 174.600 -0.073 0.000 1.162 211 S CA -0.879 57.280 58.200 -0.069 0.000 0.817 211 S CB 0.706 63.877 63.200 -0.048 0.000 1.141 211 S HN 0.387 nan 8.310 nan 0.000 0.477 212 L N 0.689 121.878 121.223 -0.057 0.000 2.551 212 L HA 0.157 4.497 4.340 -0.000 0.000 0.228 212 L C 2.060 178.900 176.870 -0.051 0.000 1.153 212 L CA 0.653 55.463 54.840 -0.051 0.000 0.851 212 L CB -0.510 41.536 42.059 -0.022 0.000 0.959 212 L HN 0.692 nan 8.230 nan 0.000 0.451 213 K N 0.663 121.033 120.400 -0.050 0.000 2.314 213 K HA -0.020 4.300 4.320 -0.000 0.000 0.198 213 K C 1.042 177.608 176.600 -0.057 0.000 1.045 213 K CA 0.973 57.232 56.287 -0.047 0.000 0.988 213 K CB 0.160 32.640 32.500 -0.034 0.000 0.783 213 K HN 0.411 nan 8.250 nan 0.000 0.484 214 N N -1.142 117.517 118.700 -0.068 0.000 2.143 214 N HA 0.014 4.754 4.740 -0.000 0.000 0.222 214 N C -0.780 174.671 175.510 -0.099 0.000 1.264 214 N CA -0.236 52.768 53.050 -0.076 0.000 0.897 214 N CB 1.040 39.487 38.487 -0.067 0.000 1.092 214 N HN -0.270 nan 8.380 nan 0.000 0.516 215 T N 0.887 115.377 114.554 -0.107 0.000 2.971 215 T HA 0.332 4.682 4.350 -0.000 0.000 0.304 215 T C -1.395 173.233 174.700 -0.120 0.000 1.038 215 T CA -0.612 61.409 62.100 -0.132 0.000 1.007 215 T CB 2.020 70.797 68.868 -0.151 0.000 1.055 215 T HN 0.130 nan 8.240 nan 0.000 0.451 216 L N 4.741 125.893 121.223 -0.119 0.000 2.283 216 L HA 0.571 4.910 4.340 -0.000 0.000 0.287 216 L C -0.799 176.003 176.870 -0.114 0.000 1.073 216 L CA -0.088 54.695 54.840 -0.094 0.000 0.822 216 L CB 0.232 42.235 42.059 -0.092 0.000 1.186 216 L HN 0.470 nan 8.230 nan 0.000 0.436 217 V N 7.032 126.889 119.914 -0.095 0.000 2.370 217 V HA 0.397 4.517 4.120 -0.000 0.000 0.279 217 V C 0.147 176.256 176.094 0.025 0.000 1.029 217 V CA -0.510 61.698 62.300 -0.153 0.000 0.870 217 V CB 1.169 32.814 31.823 -0.297 0.000 0.984 217 V HN 0.596 nan 8.190 nan 0.000 0.451 218 L N 4.455 125.654 121.223 -0.039 0.000 2.329 218 L HA 0.822 5.162 4.340 -0.000 0.000 0.279 218 L C 0.857 177.931 176.870 0.340 0.000 1.014 218 L CA -0.285 54.662 54.840 0.177 0.000 0.814 218 L CB 1.635 43.690 42.059 -0.008 0.000 1.257 218 L HN 0.711 nan 8.230 nan 0.000 0.424 219 G N 0.577 109.694 108.800 0.529 0.000 2.671 219 G HA2 0.233 4.192 3.960 -0.000 0.000 0.275 219 G HA3 0.233 4.192 3.960 -0.000 0.000 0.275 219 G C 0.439 175.666 174.900 0.546 0.000 1.368 219 G CA -0.453 44.975 45.100 0.545 0.000 1.044 219 G HN 0.716 nan 8.290 nan 0.000 0.543 220 K N -0.664 120.038 120.400 0.503 0.000 2.097 220 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 220 K C 0.494 177.376 176.600 0.469 0.000 1.049 220 K CA 1.960 58.521 56.287 0.456 0.000 0.933 220 K CB 0.078 32.756 32.500 0.298 0.000 0.717 220 K HN 0.610 nan 8.250 nan 0.000 0.442 221 D N -0.566 120.073 120.400 0.399 0.000 2.785 221 D HA 0.061 4.701 4.640 -0.000 0.000 0.324 221 D C -0.965 175.336 176.300 0.001 0.000 1.523 221 D CA -0.439 53.745 54.000 0.307 0.000 0.789 221 D CB 0.274 41.158 40.800 0.140 0.000 1.171 221 D HN 0.258 nan 8.370 nan 0.000 0.447 222 K N -1.318 119.154 120.400 0.119 0.000 2.555 222 K HA 0.612 4.932 4.320 -0.000 0.000 0.279 222 K C -1.613 175.042 176.600 0.092 0.000 0.986 222 K CA -0.953 55.286 56.287 -0.081 0.000 0.880 222 K CB 2.176 34.582 32.500 -0.156 0.000 1.474 222 K HN -0.144 nan 8.250 nan 0.000 0.433 223 V N 2.817 122.716 119.914 -0.025 0.000 2.384 223 V HA 0.186 4.306 4.120 -0.000 0.000 0.287 223 V C -0.054 176.057 176.094 0.028 0.000 1.020 223 V CA -0.572 61.782 62.300 0.091 0.000 0.850 223 V CB 0.703 32.551 31.823 0.042 0.000 0.987 223 V HN 0.767 nan 8.190 nan 0.000 0.436 224 Y N 2.110 122.411 120.300 0.001 0.000 2.200 224 Y HA -0.065 4.484 4.550 -0.000 0.000 0.290 224 Y C 1.413 177.295 175.900 -0.031 0.000 1.137 224 Y CA 0.577 58.670 58.100 -0.013 0.000 1.163 224 Y CB -0.301 38.151 38.460 -0.013 0.000 0.988 224 Y HN 0.608 nan 8.280 nan 0.000 0.518 225 N N 2.776 121.550 118.700 0.124 0.000 2.357 225 N HA -0.058 4.682 4.740 -0.000 0.000 0.257 225 N C -1.688 173.820 175.510 -0.002 0.000 1.250 225 N CA -0.351 52.720 53.050 0.035 0.000 0.862 225 N CB 0.154 38.639 38.487 -0.005 0.000 1.066 225 N HN 0.134 nan 8.380 nan 0.000 0.468 226 P HA -0.192 nan 4.420 nan 0.000 0.220 226 P C 0.704 177.976 177.300 -0.047 0.000 1.148 226 P CA 1.175 64.256 63.100 -0.031 0.000 0.803 226 P CB 0.266 31.950 31.700 -0.026 0.000 0.782 227 E N 0.558 120.726 120.200 -0.054 0.000 2.478 227 E HA 0.029 4.379 4.350 -0.000 0.000 0.198 227 E C 1.154 177.702 176.600 -0.086 0.000 1.046 227 E CA 0.897 57.252 56.400 -0.075 0.000 0.870 227 E CB -0.980 28.668 29.700 -0.087 0.000 0.818 227 E HN 0.202 nan 8.360 nan 0.000 0.527 228 G N 1.286 110.043 108.800 -0.072 0.000 2.645 228 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 228 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 228 G C -0.362 174.483 174.900 -0.092 0.000 1.322 228 G CA 0.052 45.107 45.100 -0.075 0.000 0.898 228 G HN 0.246 nan 8.290 nan 0.000 0.573 229 L N 0.407 121.574 121.223 -0.093 0.000 2.334 229 L HA 0.439 4.779 4.340 -0.000 0.000 0.277 229 L C 1.999 178.745 176.870 -0.206 0.000 1.075 229 L CA -0.720 54.049 54.840 -0.119 0.000 0.804 229 L CB 1.362 43.383 42.059 -0.064 0.000 1.174 229 L HN 0.714 nan 8.230 nan 0.000 0.438 230 R N 1.665 121.976 120.500 -0.315 0.000 2.148 230 R HA 0.027 4.367 4.340 -0.000 0.000 0.223 230 R C -0.657 175.106 176.300 -0.896 0.000 1.088 230 R CA 1.087 56.807 56.100 -0.634 0.000 0.985 230 R CB 0.059 29.896 30.300 -0.772 0.000 0.880 230 R HN 0.440 nan 8.270 nan 0.000 0.451 231 Y N -0.734 119.495 120.300 -0.118 0.000 2.544 231 Y HA 0.073 4.623 4.550 -0.000 0.000 0.342 231 Y C 0.849 176.703 175.900 -0.077 0.000 1.062 231 Y CA -1.213 56.829 58.100 -0.097 0.000 1.023 231 Y CB 1.128 39.508 38.460 -0.133 0.000 1.308 231 Y HN -0.140 nan 8.280 nan 0.000 0.457 232 E N 0.889 121.159 120.200 0.117 0.000 2.265 232 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 232 E C -0.237 176.401 176.600 0.063 0.000 0.996 232 E CA 1.672 58.123 56.400 0.085 0.000 0.832 232 E CB -0.237 29.519 29.700 0.095 0.000 0.756 232 E HN 0.797 nan 8.360 nan 0.000 0.491 233 N N 0.391 119.125 118.700 0.057 0.000 2.416 233 N HA 0.036 4.776 4.740 -0.000 0.000 0.267 233 N C 0.892 176.334 175.510 -0.113 0.000 1.294 233 N CA 0.018 53.063 53.050 -0.008 0.000 0.891 233 N CB 0.447 38.973 38.487 0.065 0.000 1.238 233 N HN 0.211 nan 8.380 nan 0.000 0.508 234 E N 0.883 121.035 120.200 -0.079 0.000 2.130 234 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 234 E C -0.913 175.540 176.600 -0.245 0.000 0.998 234 E CA 1.365 57.712 56.400 -0.089 0.000 0.806 234 E CB -0.404 29.278 29.700 -0.031 0.000 0.738 234 E HN 0.287 nan 8.360 nan 0.000 0.459 235 P HA -0.183 nan 4.420 nan 0.000 0.214 235 P C 1.674 178.764 177.300 -0.349 0.000 1.163 235 P CA 2.185 64.752 63.100 -0.888 0.000 0.883 235 P CB -0.179 30.596 31.700 -1.541 0.000 0.788 236 V N -1.906 117.927 119.914 -0.135 0.000 2.515 236 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 236 V C 2.165 178.215 176.094 -0.075 0.000 1.058 236 V CA 1.514 63.835 62.300 0.035 0.000 1.064 236 V CB -1.407 30.608 31.823 0.320 0.000 0.675 236 V HN -0.011 nan 8.190 nan 0.000 0.461 237 R N -0.236 120.114 120.500 -0.249 0.000 2.096 237 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 237 R C 2.393 178.576 176.300 -0.194 0.000 1.127 237 R CA 1.929 57.764 56.100 -0.442 0.000 0.968 237 R CB -0.633 29.230 30.300 -0.728 0.000 0.861 237 R HN 0.711 nan 8.270 nan 0.000 0.440 238 H N 1.171 120.149 119.070 -0.154 0.000 2.357 238 H HA -0.017 4.538 4.556 -0.000 0.000 0.301 238 H C 1.787 177.144 175.328 0.050 0.000 1.082 238 H CA 1.440 57.482 56.048 -0.011 0.000 1.342 238 H CB 0.262 30.082 29.762 0.098 0.000 1.389 238 H HN -0.124 nan 8.280 nan 0.000 0.511 239 K N -0.009 120.333 120.400 -0.098 0.000 2.097 239 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 239 K C 2.265 178.708 176.600 -0.263 0.000 1.049 239 K CA 1.018 57.091 56.287 -0.358 0.000 0.933 239 K CB -0.486 31.321 32.500 -1.154 0.000 0.717 239 K HN 0.235 nan 8.250 nan 0.000 0.442 240 V N 1.085 120.929 119.914 -0.116 0.000 2.358 240 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 240 V C 2.105 178.165 176.094 -0.057 0.000 1.047 240 V CA 1.506 63.821 62.300 0.025 0.000 1.035 240 V CB -0.540 31.396 31.823 0.187 0.000 0.658 240 V HN 0.129 nan 8.190 nan 0.000 0.452 241 F N 1.570 121.359 119.950 -0.269 0.000 2.095 241 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 241 F C 2.206 177.871 175.800 -0.224 0.000 1.104 241 F CA 2.108 59.924 58.000 -0.308 0.000 1.232 241 F CB -0.469 38.284 39.000 -0.411 0.000 0.987 241 F HN 0.216 nan 8.300 nan 0.000 0.475 242 D N 0.297 120.571 120.400 -0.210 0.000 2.104 242 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 242 D C 2.272 178.520 176.300 -0.086 0.000 0.994 242 D CA 1.475 55.414 54.000 -0.101 0.000 0.830 242 D CB -0.718 40.053 40.800 -0.049 0.000 0.959 242 D HN 0.322 nan 8.370 nan 0.000 0.452 243 L N 0.877 122.037 121.223 -0.104 0.000 2.083 243 L HA -0.082 4.257 4.340 -0.000 0.000 0.209 243 L C 2.076 178.864 176.870 -0.136 0.000 1.083 243 L CA 1.298 56.090 54.840 -0.081 0.000 0.752 243 L CB -0.530 41.504 42.059 -0.043 0.000 0.899 243 L HN 0.028 nan 8.230 nan 0.000 0.433 244 I N -0.664 119.783 120.570 -0.204 0.000 2.394 244 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 244 I C 2.384 178.458 176.117 -0.070 0.000 1.136 244 I CA 1.087 62.251 61.300 -0.226 0.000 1.425 244 I CB -0.937 36.818 38.000 -0.407 0.000 1.079 244 I HN 0.423 nan 8.210 nan 0.000 0.425 245 G N 0.441 109.142 108.800 -0.164 0.000 2.404 245 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 245 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 245 G C 1.261 176.182 174.900 0.035 0.000 1.174 245 G CA 0.659 45.716 45.100 -0.072 0.000 0.780 245 G HN 0.259 nan 8.290 nan 0.000 0.537 246 D N 0.537 120.950 120.400 0.022 0.000 2.178 246 D HA -0.042 4.597 4.640 -0.000 0.000 0.201 246 D C 2.566 178.880 176.300 0.023 0.000 0.980 246 D CA 0.352 54.377 54.000 0.041 0.000 0.842 246 D CB -0.164 40.682 40.800 0.078 0.000 0.948 246 D HN 0.272 nan 8.370 nan 0.000 0.472 247 L N -0.085 121.137 121.223 -0.001 0.000 2.191 247 L HA -0.179 4.160 4.340 -0.000 0.000 0.212 247 L C 2.230 179.106 176.870 0.010 0.000 1.103 247 L CA 0.599 55.421 54.840 -0.030 0.000 0.769 247 L CB -0.293 41.711 42.059 -0.092 0.000 0.908 247 L HN 0.063 nan 8.230 nan 0.000 0.438 248 Y N 0.558 120.758 120.300 -0.166 0.000 2.574 248 Y HA -0.090 4.460 4.550 -0.000 0.000 0.294 248 Y C 2.020 177.805 175.900 -0.191 0.000 1.142 248 Y CA 0.591 58.478 58.100 -0.354 0.000 1.314 248 Y CB -0.347 37.916 38.460 -0.327 0.000 0.991 248 Y HN 0.143 nan 8.280 nan 0.000 0.555 249 L N -0.517 120.716 121.223 0.018 0.000 2.622 249 L HA -0.152 4.187 4.340 -0.000 0.000 0.233 249 L C 1.831 178.717 176.870 0.025 0.000 1.156 249 L CA 0.335 55.175 54.840 0.000 0.000 0.866 249 L CB -0.381 41.713 42.059 0.058 0.000 0.980 249 L HN 0.160 nan 8.230 nan 0.000 0.448 250 L N -0.557 120.631 121.223 -0.059 0.000 2.478 250 L HA 0.032 4.372 4.340 -0.000 0.000 0.223 250 L C 1.692 178.512 176.870 -0.083 0.000 1.140 250 L CA 0.873 55.605 54.840 -0.180 0.000 0.842 250 L CB -0.170 41.536 42.059 -0.588 0.000 0.953 250 L HN 0.503 nan 8.230 nan 0.000 0.452 251 G N -0.811 107.949 108.800 -0.065 0.000 2.259 251 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.217 251 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.217 251 G C 0.205 175.085 174.900 -0.033 0.000 1.001 251 G CA 0.074 45.134 45.100 -0.067 0.000 0.627 251 G HN 0.429 nan 8.290 nan 0.000 0.501 252 S N -0.861 114.901 115.700 0.104 0.000 2.615 252 S HA 0.711 5.181 4.470 -0.000 0.000 0.269 252 S C -3.485 171.271 174.600 0.261 0.000 1.161 252 S CA -1.142 57.187 58.200 0.214 0.000 0.817 252 S CB 2.197 65.473 63.200 0.127 0.000 1.131 252 S HN 0.128 nan 8.310 nan 0.000 0.467 253 P HA 0.186 nan 4.420 nan 0.000 0.263 253 P C -0.885 176.677 177.300 0.437 0.000 1.175 253 P CA -0.047 63.126 63.100 0.120 0.000 0.761 253 P CB 0.281 32.053 31.700 0.120 0.000 0.794 254 V N 4.884 125.167 119.914 0.614 0.000 2.612 254 V HA 0.385 4.505 4.120 -0.000 0.000 0.301 254 V C 0.291 176.673 176.094 0.481 0.000 1.046 254 V CA -0.268 62.373 62.300 0.568 0.000 0.946 254 V CB 1.598 33.730 31.823 0.514 0.000 1.003 254 V HN 0.370 nan 8.190 nan 0.000 0.459 255 K N 3.005 123.654 120.400 0.415 0.000 2.604 255 K HA 0.754 5.074 4.320 -0.000 0.000 0.247 255 K C -0.127 176.624 176.600 0.252 0.000 0.956 255 K CA -0.147 56.286 56.287 0.243 0.000 0.896 255 K CB 1.650 34.191 32.500 0.068 0.000 1.131 255 K HN 1.045 nan 8.250 nan 0.000 0.440 256 G N 1.266 110.235 108.800 0.282 0.000 2.368 256 G HA2 0.225 4.185 3.960 -0.000 0.000 0.293 256 G HA3 0.225 4.185 3.960 -0.000 0.000 0.293 256 G C -1.736 173.205 174.900 0.069 0.000 1.467 256 G CA -0.768 44.385 45.100 0.088 0.000 0.804 256 G HN 0.235 nan 8.290 nan 0.000 0.535 257 K N 0.224 120.494 120.400 -0.216 0.000 2.307 257 K HA 0.702 5.022 4.320 -0.000 0.000 0.263 257 K C -1.377 175.075 176.600 -0.245 0.000 0.973 257 K CA -0.624 55.629 56.287 -0.058 0.000 0.846 257 K CB 0.734 33.212 32.500 -0.037 0.000 1.100 257 K HN 0.237 nan 8.250 nan 0.000 0.438 258 F N 3.250 123.285 119.950 0.141 0.000 2.546 258 F HA 0.370 4.897 4.527 -0.000 0.000 0.320 258 F C -0.747 175.170 175.800 0.194 0.000 1.076 258 F CA -0.959 57.134 58.000 0.156 0.000 0.928 258 F CB 1.355 40.438 39.000 0.138 0.000 1.189 258 F HN 0.398 nan 8.300 nan 0.000 0.465 259 Y N 1.491 121.932 120.300 0.236 0.000 2.329 259 Y HA 0.568 5.118 4.550 -0.000 0.000 0.328 259 Y C -0.966 175.015 175.900 0.135 0.000 0.992 259 Y CA -0.651 57.540 58.100 0.152 0.000 1.151 259 Y CB 1.651 40.158 38.460 0.078 0.000 1.150 259 Y HN 0.551 nan 8.280 nan 0.000 0.450 260 S N 7.080 122.467 115.700 -0.523 0.000 2.449 260 S HA 0.513 4.983 4.470 -0.000 0.000 0.310 260 S C -1.629 172.449 174.600 -0.870 0.000 1.096 260 S CA -0.465 57.461 58.200 -0.456 0.000 1.095 260 S CB 0.280 63.394 63.200 -0.143 0.000 1.007 260 S HN 0.566 nan 8.310 nan 0.000 0.474 261 F N 6.161 125.717 119.950 -0.657 0.000 2.325 261 F HA 0.532 5.059 4.527 -0.000 0.000 0.369 261 F C 0.823 176.397 175.800 -0.377 0.000 1.095 261 F CA -0.652 57.034 58.000 -0.522 0.000 1.082 261 F CB 0.075 38.997 39.000 -0.129 0.000 1.289 261 F HN 0.911 nan 8.300 nan 0.000 0.462 262 R N 2.337 122.243 120.500 -0.990 0.000 3.770 262 R HA -0.185 4.155 4.340 -0.000 0.000 0.305 262 R C 0.647 176.842 176.300 -0.177 0.000 1.184 262 R CA 0.553 56.303 56.100 -0.585 0.000 0.823 262 R CB -2.094 27.729 30.300 -0.795 0.000 1.285 262 R HN 0.819 nan 8.270 nan 0.000 0.499 263 G N -0.098 108.645 108.800 -0.096 0.000 2.606 263 G HA2 0.515 4.475 3.960 -0.000 0.000 0.252 263 G HA3 0.515 4.475 3.960 -0.000 0.000 0.252 263 G C 0.430 175.424 174.900 0.157 0.000 1.206 263 G CA 0.297 45.444 45.100 0.079 0.000 0.861 263 G HN 0.283 nan 8.290 nan 0.000 0.561 264 G N -1.774 107.051 108.800 0.042 0.000 2.766 264 G HA2 0.449 4.409 3.960 -0.000 0.000 0.288 264 G HA3 0.449 4.409 3.960 -0.000 0.000 0.288 264 G C 0.471 175.328 174.900 -0.073 0.000 1.408 264 G CA -0.427 44.638 45.100 -0.058 0.000 0.852 264 G HN 0.492 nan 8.290 nan 0.000 0.487 265 H N 0.115 119.185 119.070 -0.001 0.000 2.353 265 H HA -0.102 4.454 4.556 -0.000 0.000 0.298 265 H C 2.857 178.165 175.328 -0.032 0.000 1.103 265 H CA 1.948 57.984 56.048 -0.020 0.000 1.293 265 H CB -0.301 29.437 29.762 -0.039 0.000 1.372 265 H HN 0.334 nan 8.280 nan 0.000 0.501 266 S N 0.577 116.315 115.700 0.063 0.000 2.359 266 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 266 S C 2.305 176.917 174.600 0.020 0.000 1.035 266 S CA 1.041 59.246 58.200 0.009 0.000 1.018 266 S CB -0.396 62.786 63.200 -0.029 0.000 0.876 266 S HN 0.137 nan 8.310 nan 0.000 0.448 267 L N 2.505 123.742 121.223 0.024 0.000 2.093 267 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 267 L C 1.719 178.616 176.870 0.046 0.000 1.085 267 L CA 1.500 56.360 54.840 0.034 0.000 0.755 267 L CB -0.891 41.190 42.059 0.036 0.000 0.904 267 L HN 0.151 nan 8.230 nan 0.000 0.435 268 N N -0.645 118.086 118.700 0.052 0.000 2.069 268 N HA -0.167 4.572 4.740 -0.000 0.000 0.191 268 N C 1.899 177.434 175.510 0.043 0.000 1.031 268 N CA 1.768 54.851 53.050 0.054 0.000 0.852 268 N CB -0.682 37.842 38.487 0.062 0.000 1.018 268 N HN 0.232 nan 8.380 nan 0.000 0.423 269 V N 1.511 121.452 119.914 0.045 0.000 2.343 269 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 269 V C 2.436 178.533 176.094 0.006 0.000 1.051 269 V CA 1.409 63.726 62.300 0.027 0.000 1.036 269 V CB -0.460 31.382 31.823 0.031 0.000 0.654 269 V HN 0.352 nan 8.190 nan 0.000 0.451 270 K N -0.152 120.256 120.400 0.014 0.000 2.063 270 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 270 K C 2.175 178.780 176.600 0.009 0.000 1.048 270 K CA 1.892 58.184 56.287 0.008 0.000 0.928 270 K CB -0.270 32.241 32.500 0.018 0.000 0.713 270 K HN 0.351 nan 8.250 nan 0.000 0.442 271 L N 0.938 122.181 121.223 0.034 0.000 2.012 271 L HA -0.160 4.179 4.340 -0.000 0.000 0.210 271 L C 2.026 178.914 176.870 0.030 0.000 1.073 271 L CA 1.513 56.390 54.840 0.062 0.000 0.748 271 L CB -0.551 41.577 42.059 0.116 0.000 0.891 271 L HN 0.004 nan 8.230 nan 0.000 0.431 272 V N 0.003 119.909 119.914 -0.014 0.000 2.332 272 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 272 V C 2.644 178.590 176.094 -0.246 0.000 1.055 272 V CA 2.244 64.481 62.300 -0.106 0.000 1.038 272 V CB -0.751 31.011 31.823 -0.100 0.000 0.651 272 V HN 0.495 nan 8.190 nan 0.000 0.450 273 K N -0.423 119.839 120.400 -0.231 0.000 2.057 273 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 273 K C 2.171 178.671 176.600 -0.166 0.000 1.050 273 K CA 1.520 57.619 56.287 -0.313 0.000 0.935 273 K CB -0.179 32.232 32.500 -0.148 0.000 0.715 273 K HN 0.534 nan 8.250 nan 0.000 0.439 274 E N 0.848 121.010 120.200 -0.063 0.000 2.106 274 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 274 E C 2.046 178.665 176.600 0.033 0.000 0.984 274 E CA 0.604 57.002 56.400 -0.005 0.000 0.806 274 E CB 0.039 29.752 29.700 0.022 0.000 0.750 274 E HN 0.224 nan 8.360 nan 0.000 0.458 275 L N 0.345 121.599 121.223 0.052 0.000 2.093 275 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 275 L C 2.521 179.530 176.870 0.232 0.000 1.085 275 L CA 0.874 55.818 54.840 0.175 0.000 0.755 275 L CB -0.350 41.848 42.059 0.230 0.000 0.904 275 L HN 0.145 nan 8.230 nan 0.000 0.435 276 A N 0.017 122.860 122.820 0.039 0.000 1.898 276 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 276 A C 2.304 179.952 177.584 0.108 0.000 1.181 276 A CA 1.491 53.566 52.037 0.062 0.000 0.620 276 A CB -0.306 18.564 19.000 -0.218 0.000 0.819 276 A HN 0.280 nan 8.150 nan 0.000 0.442 277 K N 0.027 120.454 120.400 0.047 0.000 2.063 277 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 277 K C 1.691 178.334 176.600 0.071 0.000 1.048 277 K CA 1.669 57.988 56.287 0.054 0.000 0.928 277 K CB -0.213 32.305 32.500 0.031 0.000 0.713 277 K HN 0.396 nan 8.250 nan 0.000 0.442 278 K N 1.118 121.568 120.400 0.083 0.000 2.585 278 K HA -0.084 4.236 4.320 -0.000 0.000 0.194 278 K C -0.264 176.377 176.600 0.069 0.000 1.037 278 K CA 0.392 56.721 56.287 0.070 0.000 0.964 278 K CB 0.019 32.562 32.500 0.072 0.000 0.787 278 K HN 0.133 nan 8.250 nan 0.000 0.488 279 Q N 0.497 120.359 119.800 0.103 0.000 2.448 279 Q HA -0.187 4.153 4.340 -0.000 0.000 0.356 279 Q C -0.494 175.523 176.000 0.029 0.000 1.430 279 Q CA 0.910 56.768 55.803 0.092 0.000 1.011 279 Q CB -1.155 27.617 28.738 0.058 0.000 1.203 279 Q HN 0.153 nan 8.270 nan 0.000 0.351 280 K N 0.000 120.392 120.400 -0.013 0.000 2.780 280 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 280 K CA 0.000 56.112 56.287 -0.291 0.000 0.838 280 K CB 0.000 32.026 32.500 -0.790 0.000 1.064 280 K HN 0.000 nan 8.250 nan 0.000 0.543