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 2hgz_1_A DATA FIRST_RESID 2 DATA SEQUENCE DEFEMIKRNT SEIISEEELR EVLKKDEKSA GIGFEPSGKI HLGHYLQIKK DATA SEQUENCE MIDLQNAGFD IIILLADLHA YLNQKGELDE IRKIGDYNKK VFEAMGLKAK DATA SEQUENCE YVYGSPFQLD KDYTLNVYRL ALKTTLKRAR RSMELIARED ENPKVAEVIY DATA SEQUENCE PIMQVNTSHR LGVDVAVGGM EQRKIHMLAR ELLPKKVVMI HNPVLTGLDG DATA SEQUENCE EGKMSSSKGN FIAVDDSPEE IRAKIKKAYC PAGVVEGNPI MEIAKYFLEY DATA SEQUENCE PLTIKRPEKF GGDLTVNSYE ELESLFKNKE LHPMDLKNAV AEELIKILEP DATA SEQUENCE IRKRLL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.349 176.300 0.082 0.000 2.045 2 D CA 0.000 54.047 54.000 0.078 0.000 0.868 2 D CB 0.000 40.863 40.800 0.105 0.000 0.688 3 E N -1.061 119.201 120.200 0.104 0.000 2.051 3 E HA 0.042 4.389 4.350 -0.004 0.000 0.189 3 E C 1.579 178.248 176.600 0.116 0.000 0.979 3 E CA 0.363 56.824 56.400 0.101 0.000 0.803 3 E CB -0.144 29.625 29.700 0.114 0.000 0.761 3 E HN 0.347 nan 8.360 nan 0.000 0.451 4 F N 2.873 122.840 119.950 0.028 0.000 2.015 4 F HA -0.287 4.238 4.527 -0.003 0.000 0.297 4 F C 2.197 177.999 175.800 0.004 0.000 1.141 4 F CA 1.777 59.790 58.000 0.020 0.000 1.192 4 F CB -0.175 38.834 39.000 0.014 0.000 0.957 4 F HN -0.107 nan 8.300 nan 0.000 0.491 5 E N 0.394 120.571 120.200 -0.039 0.000 2.118 5 E HA -0.292 4.056 4.350 -0.004 0.000 0.195 5 E C 2.101 178.604 176.600 -0.161 0.000 0.992 5 E CA 1.831 58.134 56.400 -0.161 0.000 0.804 5 E CB -0.816 28.920 29.700 0.059 0.000 0.741 5 E HN 0.669 nan 8.360 nan 0.000 0.458 6 M N 0.121 119.674 119.600 -0.078 0.000 2.149 6 M HA -0.134 4.344 4.480 -0.004 0.000 0.261 6 M C 1.882 178.111 176.300 -0.119 0.000 1.064 6 M CA 1.643 56.903 55.300 -0.067 0.000 1.102 6 M CB -0.332 32.257 32.600 -0.018 0.000 1.369 6 M HN 0.020 nan 8.290 nan 0.000 0.408 7 I N -0.490 119.976 120.570 -0.173 0.000 2.480 7 I HA -0.112 4.056 4.170 -0.004 0.000 0.251 7 I C 2.431 178.381 176.117 -0.279 0.000 1.124 7 I CA 0.956 62.127 61.300 -0.215 0.000 1.444 7 I CB -0.481 37.390 38.000 -0.215 0.000 1.098 7 I HN 0.393 nan 8.210 nan 0.000 0.428 8 K N 1.842 122.002 120.400 -0.400 0.000 2.288 8 K HA -0.117 4.201 4.320 -0.004 0.000 0.201 8 K C 1.287 177.757 176.600 -0.217 0.000 1.048 8 K CA 0.250 56.302 56.287 -0.391 0.000 0.956 8 K CB 0.028 32.157 32.500 -0.619 0.000 0.746 8 K HN 0.061 nan 8.250 nan 0.000 0.461 9 R N 1.483 121.880 120.500 -0.173 0.000 2.504 9 R HA -0.115 4.223 4.340 -0.004 0.000 0.291 9 R C -0.536 175.714 176.300 -0.082 0.000 0.974 9 R CA 0.654 56.691 56.100 -0.105 0.000 1.077 9 R CB 0.001 30.249 30.300 -0.086 0.000 0.926 9 R HN 0.329 nan 8.270 nan 0.000 0.407 10 N N 1.117 119.797 118.700 -0.033 0.000 2.741 10 N HA -0.172 4.566 4.740 -0.004 0.000 0.251 10 N C -0.888 174.615 175.510 -0.011 0.000 1.112 10 N CA 1.808 54.890 53.050 0.053 0.000 0.750 10 N CB -1.284 37.271 38.487 0.114 0.000 1.119 10 N HN 0.852 nan 8.380 nan 0.000 0.561 11 T N -4.817 109.704 114.554 -0.054 0.000 2.929 11 T HA 0.608 4.955 4.350 -0.004 0.000 0.284 11 T C 1.254 175.936 174.700 -0.030 0.000 1.014 11 T CA -0.310 61.745 62.100 -0.075 0.000 1.051 11 T CB 2.037 70.839 68.868 -0.110 0.000 1.028 11 T HN -0.065 nan 8.240 nan 0.000 0.485 12 S N 1.017 116.709 115.700 -0.012 0.000 2.425 12 S HA 0.134 4.602 4.470 -0.004 0.000 0.225 12 S C 0.492 175.111 174.600 0.033 0.000 1.024 12 S CA 0.476 58.689 58.200 0.021 0.000 0.951 12 S CB -0.395 62.823 63.200 0.031 0.000 0.796 12 S HN 0.936 nan 8.310 nan 0.000 0.498 13 E N -0.565 119.653 120.200 0.030 0.000 2.389 13 E HA 0.428 4.776 4.350 -0.004 0.000 0.281 13 E C -1.858 174.705 176.600 -0.061 0.000 1.072 13 E CA -0.729 55.681 56.400 0.017 0.000 0.845 13 E CB 0.605 30.353 29.700 0.080 0.000 1.239 13 E HN 0.068 nan 8.360 nan 0.000 0.434 14 I N 2.478 123.010 120.570 -0.063 0.000 2.448 14 I HA 0.253 4.421 4.170 -0.004 0.000 0.281 14 I C -0.386 175.693 176.117 -0.063 0.000 1.027 14 I CA -1.168 60.071 61.300 -0.101 0.000 1.111 14 I CB 1.395 39.361 38.000 -0.057 0.000 1.236 14 I HN 0.535 nan 8.210 nan 0.000 0.452 15 I N 5.234 125.733 120.570 -0.118 0.000 2.577 15 I HA -0.012 4.156 4.170 -0.004 0.000 0.299 15 I C 0.854 176.957 176.117 -0.023 0.000 1.157 15 I CA 0.815 62.084 61.300 -0.052 0.000 1.418 15 I CB -0.948 37.017 38.000 -0.058 0.000 1.467 15 I HN 0.780 nan 8.210 nan 0.000 0.624 16 S N 4.453 120.158 115.700 0.009 0.000 3.581 16 S HA -0.096 4.372 4.470 -0.004 0.000 0.763 16 S C 1.042 175.675 174.600 0.054 0.000 0.502 16 S CA -0.073 58.141 58.200 0.024 0.000 1.470 16 S CB -0.502 62.705 63.200 0.012 0.000 0.924 16 S HN 0.754 nan 8.310 nan 0.000 1.062 17 E N 2.057 122.310 120.200 0.087 0.000 2.358 17 E HA -0.112 4.235 4.350 -0.004 0.000 0.195 17 E C 1.692 178.333 176.600 0.069 0.000 1.010 17 E CA 0.902 57.411 56.400 0.181 0.000 0.856 17 E CB 0.077 29.928 29.700 0.252 0.000 0.795 17 E HN 0.722 nan 8.360 nan 0.000 0.504 18 E N 2.030 122.240 120.200 0.017 0.000 2.028 18 E HA -0.180 4.167 4.350 -0.004 0.000 0.190 18 E C 1.630 178.231 176.600 0.002 0.000 0.984 18 E CA 1.372 57.761 56.400 -0.018 0.000 0.800 18 E CB 0.015 29.705 29.700 -0.017 0.000 0.758 18 E HN 0.195 nan 8.360 nan 0.000 0.448 19 E N 0.302 120.513 120.200 0.018 0.000 2.118 19 E HA -0.157 4.191 4.350 -0.004 0.000 0.195 19 E C 1.965 178.594 176.600 0.047 0.000 0.992 19 E CA 0.870 57.283 56.400 0.022 0.000 0.804 19 E CB -0.231 29.479 29.700 0.015 0.000 0.741 19 E HN 0.275 nan 8.360 nan 0.000 0.458 20 L N 1.207 122.479 121.223 0.082 0.000 2.141 20 L HA -0.128 4.210 4.340 -0.004 0.000 0.209 20 L C 1.952 178.914 176.870 0.153 0.000 1.094 20 L CA 1.610 56.536 54.840 0.143 0.000 0.763 20 L CB -0.328 41.855 42.059 0.207 0.000 0.908 20 L HN 0.073 nan 8.230 nan 0.000 0.437 21 R N -0.253 120.296 120.500 0.081 0.000 2.090 21 R HA -0.113 4.225 4.340 -0.004 0.000 0.228 21 R C 2.036 178.343 176.300 0.011 0.000 1.110 21 R CA 1.173 57.283 56.100 0.017 0.000 0.973 21 R CB -0.069 30.172 30.300 -0.099 0.000 0.869 21 R HN 0.489 nan 8.270 nan 0.000 0.440 22 E N 0.231 120.436 120.200 0.008 0.000 2.110 22 E HA -0.149 4.199 4.350 -0.004 0.000 0.193 22 E C 1.994 178.594 176.600 -0.000 0.000 0.988 22 E CA 1.216 57.614 56.400 -0.003 0.000 0.804 22 E CB 0.099 29.796 29.700 -0.004 0.000 0.745 22 E HN 0.099 nan 8.360 nan 0.000 0.458 23 V N 1.513 121.444 119.914 0.028 0.000 2.358 23 V HA -0.239 3.879 4.120 -0.004 0.000 0.246 23 V C 2.293 178.367 176.094 -0.033 0.000 1.047 23 V CA 1.328 63.640 62.300 0.021 0.000 1.035 23 V CB -0.376 31.517 31.823 0.117 0.000 0.658 23 V HN 0.289 nan 8.190 nan 0.000 0.452 24 L N -0.600 120.640 121.223 0.028 0.000 2.187 24 L HA -0.215 4.122 4.340 -0.004 0.000 0.213 24 L C 2.483 179.317 176.870 -0.060 0.000 1.100 24 L CA 1.405 56.239 54.840 -0.009 0.000 0.765 24 L CB -0.507 41.607 42.059 0.092 0.000 0.904 24 L HN 0.289 nan 8.230 nan 0.000 0.437 25 K N 0.176 120.549 120.400 -0.045 0.000 2.155 25 K HA -0.030 4.288 4.320 -0.004 0.000 0.203 25 K C 0.520 177.077 176.600 -0.073 0.000 1.052 25 K CA 0.611 56.868 56.287 -0.050 0.000 0.948 25 K CB 0.097 32.574 32.500 -0.037 0.000 0.728 25 K HN 0.187 nan 8.250 nan 0.000 0.448 26 K N 1.317 121.661 120.400 -0.093 0.000 2.380 26 K HA -0.050 4.268 4.320 -0.004 0.000 0.267 26 K C 0.023 176.543 176.600 -0.133 0.000 0.990 26 K CA 0.090 56.314 56.287 -0.105 0.000 0.946 26 K CB 0.533 32.966 32.500 -0.112 0.000 0.937 26 K HN 0.001 nan 8.250 nan 0.000 0.491 27 D N 1.432 121.768 120.400 -0.108 0.000 2.137 27 D HA -0.052 4.585 4.640 -0.004 0.000 0.202 27 D C -0.085 176.135 176.300 -0.133 0.000 0.970 27 D CA 1.310 55.246 54.000 -0.106 0.000 0.837 27 D CB 0.279 41.035 40.800 -0.074 0.000 0.981 27 D HN 0.469 nan 8.370 nan 0.000 0.475 28 E N 0.867 120.993 120.200 -0.125 0.000 2.113 28 E HA 0.313 4.661 4.350 -0.004 0.000 0.273 28 E C -0.523 175.980 176.600 -0.162 0.000 0.924 28 E CA -0.441 55.882 56.400 -0.128 0.000 0.764 28 E CB 1.285 30.934 29.700 -0.084 0.000 1.104 28 E HN 0.109 nan 8.360 nan 0.000 0.406 29 K N 0.496 120.756 120.400 -0.232 0.000 2.464 29 K HA 0.555 4.873 4.320 -0.004 0.000 0.253 29 K C -0.860 175.697 176.600 -0.071 0.000 0.933 29 K CA -1.001 55.131 56.287 -0.258 0.000 0.801 29 K CB 1.878 33.957 32.500 -0.703 0.000 1.271 29 K HN 0.348 nan 8.250 nan 0.000 0.430 30 S N 0.454 116.212 115.700 0.097 0.000 2.513 30 S HA 0.829 5.297 4.470 -0.004 0.000 0.299 30 S C -0.758 173.976 174.600 0.224 0.000 1.087 30 S CA -0.924 57.368 58.200 0.153 0.000 1.012 30 S CB 1.829 65.045 63.200 0.028 0.000 1.044 30 S HN 0.816 nan 8.310 nan 0.000 0.485 31 A N 1.443 124.340 122.820 0.128 0.000 2.365 31 A HA 0.963 5.281 4.320 -0.004 0.000 0.318 31 A C 0.072 177.595 177.584 -0.101 0.000 1.091 31 A CA -0.558 51.445 52.037 -0.057 0.000 0.763 31 A CB 1.409 20.249 19.000 -0.266 0.000 1.248 31 A HN 1.522 nan 8.150 nan 0.000 0.442 32 G N -0.049 108.669 108.800 -0.135 0.000 2.612 32 G HA2 0.638 4.596 3.960 -0.004 0.000 0.298 32 G HA3 0.638 4.596 3.960 -0.004 0.000 0.298 32 G C -1.441 173.348 174.900 -0.186 0.000 1.336 32 G CA -0.416 44.595 45.100 -0.147 0.000 0.953 32 G HN 1.036 nan 8.290 nan 0.000 0.482 33 I N 0.176 120.611 120.570 -0.225 0.000 2.827 33 I HA 0.771 4.939 4.170 -0.004 0.000 0.298 33 I C -0.187 175.700 176.117 -0.383 0.000 1.235 33 I CA -0.901 60.200 61.300 -0.331 0.000 1.021 33 I CB 2.359 40.101 38.000 -0.430 0.000 1.259 33 I HN 0.776 nan 8.210 nan 0.000 0.427 34 G N 5.032 113.554 108.800 -0.463 0.000 2.524 34 G HA2 0.732 4.690 3.960 -0.004 0.000 0.310 34 G HA3 0.732 4.690 3.960 -0.004 0.000 0.310 34 G C -1.917 172.703 174.900 -0.466 0.000 1.279 34 G CA -0.399 44.498 45.100 -0.339 0.000 0.974 34 G HN 0.398 nan 8.290 nan 0.000 0.484 35 F N -0.071 119.917 119.950 0.064 0.000 2.569 35 F HA 0.358 4.884 4.527 -0.003 0.000 0.312 35 F C 0.371 176.263 175.800 0.154 0.000 1.109 35 F CA -0.842 57.243 58.000 0.141 0.000 0.919 35 F CB 2.619 41.772 39.000 0.254 0.000 1.211 35 F HN 0.332 nan 8.300 nan 0.000 0.446 36 E N 3.830 124.254 120.200 0.372 0.000 2.290 36 E HA 0.185 4.533 4.350 -0.004 0.000 0.277 36 E C -2.319 174.450 176.600 0.281 0.000 1.035 36 E CA -1.772 54.808 56.400 0.300 0.000 0.873 36 E CB 0.542 30.416 29.700 0.290 0.000 1.029 36 E HN 0.177 nan 8.360 nan 0.000 0.419 37 P HA -0.103 nan 4.420 nan 0.000 0.261 37 P C -0.868 176.495 177.300 0.105 0.000 1.173 37 P CA 0.527 63.718 63.100 0.152 0.000 0.760 37 P CB 0.633 32.431 31.700 0.163 0.000 0.783 38 S N 1.876 117.581 115.700 0.008 0.000 2.513 38 S HA 0.548 5.016 4.470 -0.004 0.000 0.299 38 S C 1.571 176.152 174.600 -0.031 0.000 1.087 38 S CA -0.226 57.962 58.200 -0.020 0.000 1.012 38 S CB 1.014 64.156 63.200 -0.098 0.000 1.044 38 S HN 0.484 nan 8.310 nan 0.000 0.485 39 G N 3.278 112.080 108.800 0.004 0.000 2.432 39 G HA2 0.033 3.991 3.960 -0.004 0.000 0.219 39 G HA3 0.033 3.991 3.960 -0.004 0.000 0.219 39 G C 0.216 175.134 174.900 0.030 0.000 1.135 39 G CA 0.815 45.923 45.100 0.013 0.000 0.767 39 G HN 0.522 nan 8.290 nan 0.000 0.550 40 K N 0.229 120.596 120.400 -0.055 0.000 2.443 40 K HA 0.407 4.725 4.320 -0.004 0.000 0.252 40 K C -1.188 175.217 176.600 -0.326 0.000 0.933 40 K CA -0.742 55.483 56.287 -0.103 0.000 0.792 40 K CB 2.440 34.873 32.500 -0.112 0.000 1.185 40 K HN -0.120 nan 8.250 nan 0.000 0.425 41 I N 4.782 125.140 120.570 -0.353 0.000 2.304 41 I HA 0.166 4.334 4.170 -0.004 0.000 0.291 41 I C 0.566 176.530 176.117 -0.255 0.000 1.018 41 I CA -0.393 60.557 61.300 -0.583 0.000 1.260 41 I CB 0.279 37.906 38.000 -0.623 0.000 1.390 41 I HN 0.659 nan 8.210 nan 0.000 0.475 42 H N 4.860 123.955 119.070 0.042 0.000 2.810 42 H HA 0.547 5.101 4.556 -0.003 0.000 0.316 42 H C 0.778 176.216 175.328 0.183 0.000 1.426 42 H CA -0.963 55.130 56.048 0.077 0.000 1.413 42 H CB 0.537 30.284 29.762 -0.026 0.000 1.874 42 H HN 0.319 nan 8.280 nan 0.000 0.737 43 L N -0.294 121.163 121.223 0.391 0.000 2.081 43 L HA -0.149 4.188 4.340 -0.004 0.000 0.212 43 L C 2.535 179.701 176.870 0.493 0.000 1.080 43 L CA 1.658 56.669 54.840 0.284 0.000 0.754 43 L CB -0.941 41.110 42.059 -0.014 0.000 0.893 43 L HN 0.975 nan 8.230 nan 0.000 0.433 44 G N -0.726 108.449 108.800 0.625 0.000 2.446 44 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.217 44 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.217 44 G C 1.154 176.165 174.900 0.184 0.000 1.168 44 G CA 1.096 46.427 45.100 0.385 0.000 0.771 44 G HN 0.432 nan 8.290 nan 0.000 0.551 45 H N -1.722 117.408 119.070 0.101 0.000 2.353 45 H HA -0.040 4.515 4.556 -0.002 0.000 0.300 45 H C 2.116 177.559 175.328 0.191 0.000 1.090 45 H CA 1.533 57.592 56.048 0.017 0.000 1.327 45 H CB -0.384 29.227 29.762 -0.252 0.000 1.383 45 H HN 0.479 nan 8.280 nan 0.000 0.508 46 Y N 0.464 120.905 120.300 0.234 0.000 2.128 46 Y HA -0.303 4.246 4.550 -0.002 0.000 0.284 46 Y C 2.401 178.463 175.900 0.271 0.000 1.154 46 Y CA 0.571 58.823 58.100 0.253 0.000 1.149 46 Y CB -0.117 38.515 38.460 0.286 0.000 0.976 46 Y HN 0.215 nan 8.280 nan 0.000 0.505 47 L N 0.996 122.416 121.223 0.329 0.000 2.013 47 L HA -0.327 4.011 4.340 -0.004 0.000 0.212 47 L C 2.226 179.061 176.870 -0.059 0.000 1.073 47 L CA 2.017 56.842 54.840 -0.025 0.000 0.753 47 L CB -0.760 41.264 42.059 -0.060 0.000 0.890 47 L HN 0.334 nan 8.230 nan 0.000 0.432 48 Q N -0.956 118.878 119.800 0.057 0.000 2.123 48 Q HA -0.123 4.215 4.340 -0.004 0.000 0.199 48 Q C 2.190 178.221 176.000 0.051 0.000 0.966 48 Q CA 1.210 57.043 55.803 0.049 0.000 0.845 48 Q CB -0.045 28.784 28.738 0.151 0.000 0.907 48 Q HN 0.511 nan 8.270 nan 0.000 0.439 49 I N 1.184 121.822 120.570 0.114 0.000 2.315 49 I HA -0.203 3.965 4.170 -0.004 0.000 0.248 49 I C 2.043 178.182 176.117 0.038 0.000 1.117 49 I CA 1.275 62.615 61.300 0.066 0.000 1.404 49 I CB -0.645 37.425 38.000 0.117 0.000 1.071 49 I HN 0.155 nan 8.210 nan 0.000 0.419 50 K N 0.729 121.130 120.400 0.001 0.000 2.103 50 K HA -0.241 4.076 4.320 -0.004 0.000 0.207 50 K C 2.106 178.647 176.600 -0.098 0.000 1.048 50 K CA 1.448 57.678 56.287 -0.095 0.000 0.930 50 K CB -0.069 32.260 32.500 -0.285 0.000 0.716 50 K HN -0.031 nan 8.250 nan 0.000 0.444 51 K N 0.587 120.919 120.400 -0.113 0.000 2.097 51 K HA -0.034 4.283 4.320 -0.004 0.000 0.205 51 K C 1.828 178.348 176.600 -0.134 0.000 1.050 51 K CA 1.299 57.506 56.287 -0.133 0.000 0.938 51 K CB 0.018 32.431 32.500 -0.146 0.000 0.718 51 K HN -0.021 nan 8.250 nan 0.000 0.442 52 M N 0.272 119.806 119.600 -0.110 0.000 2.175 52 M HA -0.034 4.443 4.480 -0.004 0.000 0.264 52 M C 2.089 178.336 176.300 -0.089 0.000 1.063 52 M CA 1.319 56.544 55.300 -0.124 0.000 1.119 52 M CB -0.687 31.846 32.600 -0.110 0.000 1.377 52 M HN 0.126 nan 8.290 nan 0.000 0.415 53 I N 0.059 120.600 120.570 -0.048 0.000 2.315 53 I HA -0.289 3.879 4.170 -0.004 0.000 0.248 53 I C 1.923 178.024 176.117 -0.026 0.000 1.117 53 I CA 1.005 62.296 61.300 -0.015 0.000 1.404 53 I CB -0.601 37.410 38.000 0.018 0.000 1.071 53 I HN 0.231 nan 8.210 nan 0.000 0.419 54 D N 1.146 121.512 120.400 -0.057 0.000 2.104 54 D HA -0.170 4.467 4.640 -0.004 0.000 0.194 54 D C 2.344 178.615 176.300 -0.049 0.000 0.994 54 D CA 1.357 55.322 54.000 -0.057 0.000 0.830 54 D CB -0.294 40.449 40.800 -0.094 0.000 0.959 54 D HN 0.295 nan 8.370 nan 0.000 0.452 55 L N 0.484 121.636 121.223 -0.119 0.000 2.046 55 L HA -0.195 4.143 4.340 -0.004 0.000 0.208 55 L C 2.682 179.612 176.870 0.099 0.000 1.077 55 L CA 1.078 55.816 54.840 -0.171 0.000 0.747 55 L CB -0.383 41.373 42.059 -0.506 0.000 0.896 55 L HN 0.055 nan 8.230 nan 0.000 0.432 56 Q N 0.186 120.015 119.800 0.048 0.000 2.084 56 Q HA -0.227 4.111 4.340 -0.004 0.000 0.202 56 Q C 1.862 177.918 176.000 0.093 0.000 0.978 56 Q CA 1.698 57.555 55.803 0.090 0.000 0.844 56 Q CB 0.052 28.814 28.738 0.038 0.000 0.898 56 Q HN 0.479 nan 8.270 nan 0.000 0.426 57 N N 0.164 118.903 118.700 0.065 0.000 2.364 57 N HA -0.097 4.641 4.740 -0.004 0.000 0.183 57 N C 0.789 176.345 175.510 0.077 0.000 1.022 57 N CA 1.136 54.220 53.050 0.056 0.000 0.883 57 N CB -0.104 38.405 38.487 0.037 0.000 0.965 57 N HN 0.305 nan 8.380 nan 0.000 0.438 58 A N -0.371 122.530 122.820 0.135 0.000 2.370 58 A HA 0.495 4.812 4.320 -0.004 0.000 0.238 58 A C 1.373 179.047 177.584 0.150 0.000 1.289 58 A CA 0.426 52.568 52.037 0.174 0.000 0.885 58 A CB -0.377 18.783 19.000 0.267 0.000 0.961 58 A HN 0.262 nan 8.150 nan 0.000 0.499 59 G N -1.658 107.203 108.800 0.102 0.000 2.157 59 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.248 59 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.248 59 G C -0.088 174.773 174.900 -0.066 0.000 0.979 59 G CA 0.051 45.145 45.100 -0.011 0.000 0.650 59 G HN 0.321 nan 8.290 nan 0.000 0.529 60 F N 1.864 121.796 119.950 -0.030 0.000 2.384 60 F HA 0.428 4.952 4.527 -0.004 0.000 0.338 60 F C 0.753 176.526 175.800 -0.046 0.000 1.103 60 F CA -0.717 57.258 58.000 -0.041 0.000 1.157 60 F CB 0.817 39.787 39.000 -0.050 0.000 1.167 60 F HN -0.053 nan 8.300 nan 0.000 0.529 61 D N 3.607 124.080 120.400 0.121 0.000 2.304 61 D HA 0.213 4.851 4.640 -0.004 0.000 0.250 61 D C -0.106 176.220 176.300 0.044 0.000 1.107 61 D CA 0.049 54.078 54.000 0.048 0.000 0.885 61 D CB 1.491 42.294 40.800 0.005 0.000 1.192 61 D HN 0.070 nan 8.370 nan 0.000 0.436 62 I N 3.156 123.719 120.570 -0.012 0.000 2.359 62 I HA 0.335 4.503 4.170 -0.004 0.000 0.294 62 I C 0.515 176.551 176.117 -0.136 0.000 0.987 62 I CA -0.541 60.714 61.300 -0.074 0.000 1.225 62 I CB 0.975 38.915 38.000 -0.101 0.000 1.366 62 I HN 0.166 nan 8.210 nan 0.000 0.466 63 I N 6.508 126.989 120.570 -0.148 0.000 2.389 63 I HA 0.379 4.547 4.170 -0.004 0.000 0.288 63 I C -0.550 175.439 176.117 -0.213 0.000 0.999 63 I CA -0.617 60.582 61.300 -0.168 0.000 1.129 63 I CB 2.056 39.990 38.000 -0.110 0.000 1.288 63 I HN 0.208 nan 8.210 nan 0.000 0.444 64 I N 7.139 127.534 120.570 -0.292 0.000 2.355 64 I HA 0.271 4.439 4.170 -0.004 0.000 0.288 64 I C -0.377 175.693 176.117 -0.079 0.000 0.999 64 I CA -0.730 60.424 61.300 -0.243 0.000 1.163 64 I CB 1.553 39.287 38.000 -0.444 0.000 1.316 64 I HN 0.364 nan 8.210 nan 0.000 0.454 65 L N 8.021 129.228 121.223 -0.027 0.000 2.260 65 L HA 0.389 4.726 4.340 -0.004 0.000 0.289 65 L C -0.437 176.494 176.870 0.101 0.000 1.057 65 L CA -0.004 54.861 54.840 0.040 0.000 0.811 65 L CB 0.520 42.601 42.059 0.036 0.000 1.184 65 L HN 0.396 nan 8.230 nan 0.000 0.429 66 L N 6.682 127.947 121.223 0.070 0.000 2.356 66 L HA 0.362 4.700 4.340 -0.004 0.000 0.282 66 L C 0.850 177.812 176.870 0.152 0.000 1.132 66 L CA -0.356 54.537 54.840 0.089 0.000 0.923 66 L CB 0.561 42.474 42.059 -0.245 0.000 1.278 66 L HN 0.830 nan 8.230 nan 0.000 0.436 67 A N 2.099 125.026 122.820 0.179 0.000 3.030 67 A HA 0.033 4.351 4.320 -0.004 0.000 0.273 67 A C 1.327 179.055 177.584 0.239 0.000 1.841 67 A CA -0.386 51.761 52.037 0.185 0.000 1.479 67 A CB -0.518 18.530 19.000 0.080 0.000 1.048 67 A HN 0.788 nan 8.150 nan 0.000 0.612 68 D N 1.358 121.904 120.400 0.243 0.000 2.117 68 D HA -0.209 4.428 4.640 -0.004 0.000 0.198 68 D C 1.600 178.002 176.300 0.170 0.000 0.982 68 D CA 0.708 54.837 54.000 0.215 0.000 0.828 68 D CB -0.361 40.558 40.800 0.198 0.000 0.967 68 D HN 0.494 nan 8.370 nan 0.000 0.464 69 L N -0.186 121.093 121.223 0.094 0.000 2.027 69 L HA -0.188 4.150 4.340 -0.004 0.000 0.206 69 L C 2.598 179.528 176.870 0.100 0.000 1.074 69 L CA 1.493 56.359 54.840 0.044 0.000 0.745 69 L CB -0.343 41.643 42.059 -0.122 0.000 0.898 69 L HN 0.048 nan 8.230 nan 0.000 0.433 70 H N -0.731 118.351 119.070 0.020 0.000 2.352 70 H HA -0.153 4.401 4.556 -0.004 0.000 0.299 70 H C 2.196 177.674 175.328 0.251 0.000 1.097 70 H CA 1.690 57.712 56.048 -0.045 0.000 1.311 70 H CB -0.163 29.419 29.762 -0.300 0.000 1.377 70 H HN 0.449 nan 8.280 nan 0.000 0.504 71 A N -0.027 123.010 122.820 0.361 0.000 1.933 71 A HA -0.223 4.095 4.320 -0.004 0.000 0.218 71 A C 2.156 179.896 177.584 0.260 0.000 1.175 71 A CA 1.549 53.773 52.037 0.312 0.000 0.628 71 A CB -0.980 18.175 19.000 0.258 0.000 0.814 71 A HN 0.619 nan 8.150 nan 0.000 0.444 72 Y N 0.251 120.628 120.300 0.128 0.000 2.163 72 Y HA -0.113 4.435 4.550 -0.004 0.000 0.288 72 Y C 1.914 177.871 175.900 0.096 0.000 1.136 72 Y CA 1.798 59.948 58.100 0.083 0.000 1.147 72 Y CB -0.190 38.294 38.460 0.040 0.000 0.987 72 Y HN 0.200 nan 8.280 nan 0.000 0.509 73 L N 0.352 121.658 121.223 0.138 0.000 2.191 73 L HA -0.199 4.139 4.340 -0.004 0.000 0.212 73 L C 1.217 178.142 176.870 0.092 0.000 1.103 73 L CA 1.260 56.148 54.840 0.080 0.000 0.769 73 L CB -0.434 41.741 42.059 0.193 0.000 0.908 73 L HN 0.217 nan 8.230 nan 0.000 0.438 74 N N 0.504 119.308 118.700 0.174 0.000 2.327 74 N HA 0.024 4.762 4.740 -0.004 0.000 0.231 74 N C -0.353 175.169 175.510 0.020 0.000 1.130 74 N CA -0.016 53.084 53.050 0.084 0.000 0.845 74 N CB 0.019 38.574 38.487 0.113 0.000 1.073 74 N HN 0.140 nan 8.380 nan 0.000 0.496 75 Q N -0.669 119.107 119.800 -0.041 0.000 2.463 75 Q HA -0.211 4.126 4.340 -0.004 0.000 0.299 75 Q C 0.020 176.019 176.000 -0.001 0.000 1.353 75 Q CA 0.433 56.201 55.803 -0.058 0.000 0.828 75 Q CB -0.622 28.088 28.738 -0.048 0.000 1.157 75 Q HN 0.256 nan 8.270 nan 0.000 0.436 76 K N -0.442 119.981 120.400 0.039 0.000 2.374 76 K HA 0.273 4.591 4.320 -0.004 0.000 0.196 76 K C 1.002 177.648 176.600 0.077 0.000 1.023 76 K CA 1.046 57.378 56.287 0.075 0.000 1.103 76 K CB 1.159 33.732 32.500 0.121 0.000 0.848 76 K HN 0.561 nan 8.250 nan 0.000 0.528 77 G N 1.028 109.867 108.800 0.066 0.000 2.306 77 G HA2 -0.146 3.812 3.960 -0.004 0.000 0.262 77 G HA3 -0.146 3.812 3.960 -0.004 0.000 0.262 77 G C -1.486 173.527 174.900 0.188 0.000 1.263 77 G CA -0.858 44.295 45.100 0.090 0.000 1.088 77 G HN -0.009 nan 8.290 nan 0.000 0.489 78 E N 0.461 120.760 120.200 0.166 0.000 2.313 78 E HA 0.475 4.823 4.350 -0.004 0.000 0.272 78 E C 1.762 178.438 176.600 0.127 0.000 1.038 78 E CA -0.605 55.910 56.400 0.192 0.000 0.863 78 E CB 1.404 31.163 29.700 0.099 0.000 1.060 78 E HN 0.468 nan 8.360 nan 0.000 0.402 79 L N 1.529 122.773 121.223 0.035 0.000 1.997 79 L HA -0.314 4.024 4.340 -0.004 0.000 0.216 79 L C 1.853 178.688 176.870 -0.059 0.000 1.074 79 L CA 2.024 56.827 54.840 -0.062 0.000 0.763 79 L CB -0.479 41.439 42.059 -0.235 0.000 0.890 79 L HN 0.548 nan 8.230 nan 0.000 0.434 80 D N -0.793 119.567 120.400 -0.067 0.000 2.144 80 D HA -0.256 4.382 4.640 -0.004 0.000 0.199 80 D C 1.913 178.191 176.300 -0.036 0.000 0.984 80 D CA 1.153 55.110 54.000 -0.073 0.000 0.834 80 D CB -0.556 40.205 40.800 -0.065 0.000 0.955 80 D HN 0.324 nan 8.370 nan 0.000 0.465 81 E N 0.805 121.002 120.200 -0.004 0.000 2.051 81 E HA -0.134 4.214 4.350 -0.004 0.000 0.192 81 E C 2.346 178.965 176.600 0.033 0.000 0.991 81 E CA 0.627 57.035 56.400 0.013 0.000 0.799 81 E CB -0.204 29.513 29.700 0.027 0.000 0.748 81 E HN 0.402 nan 8.360 nan 0.000 0.449 82 I N 0.410 121.013 120.570 0.055 0.000 2.286 82 I HA -0.261 3.907 4.170 -0.004 0.000 0.248 82 I C 2.745 178.921 176.117 0.099 0.000 1.115 82 I CA 0.971 62.327 61.300 0.092 0.000 1.392 82 I CB -0.213 37.865 38.000 0.129 0.000 1.065 82 I HN 0.027 nan 8.210 nan 0.000 0.418 83 R N 1.209 121.725 120.500 0.026 0.000 2.096 83 R HA -0.175 4.162 4.340 -0.004 0.000 0.235 83 R C 2.280 178.611 176.300 0.052 0.000 1.127 83 R CA 1.481 57.556 56.100 -0.043 0.000 0.968 83 R CB -0.188 29.947 30.300 -0.275 0.000 0.861 83 R HN 0.488 nan 8.270 nan 0.000 0.440 84 K N 0.161 120.580 120.400 0.031 0.000 2.167 84 K HA -0.033 4.285 4.320 -0.004 0.000 0.203 84 K C 1.870 178.522 176.600 0.086 0.000 1.052 84 K CA 1.120 57.436 56.287 0.048 0.000 0.956 84 K CB -0.082 32.423 32.500 0.008 0.000 0.735 84 K HN 0.165 nan 8.250 nan 0.000 0.451 85 I N 2.080 122.703 120.570 0.088 0.000 2.439 85 I HA -0.115 4.053 4.170 -0.004 0.000 0.251 85 I C 2.522 178.714 176.117 0.125 0.000 1.139 85 I CA 1.200 62.565 61.300 0.108 0.000 1.438 85 I CB -0.612 37.437 38.000 0.082 0.000 1.085 85 I HN 0.390 nan 8.210 nan 0.000 0.427 86 G N 0.151 109.051 108.800 0.167 0.000 2.408 86 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.217 86 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.217 86 G C 1.403 176.359 174.900 0.094 0.000 1.150 86 G CA 0.554 45.758 45.100 0.174 0.000 0.776 86 G HN 0.298 nan 8.290 nan 0.000 0.542 87 D N -0.436 120.074 120.400 0.182 0.000 2.097 87 D HA -0.163 4.475 4.640 -0.004 0.000 0.195 87 D C 1.990 178.281 176.300 -0.015 0.000 0.989 87 D CA 1.041 55.107 54.000 0.110 0.000 0.827 87 D CB -0.050 40.830 40.800 0.132 0.000 0.966 87 D HN 0.352 nan 8.370 nan 0.000 0.456 88 Y N 2.123 122.352 120.300 -0.119 0.000 2.181 88 Y HA -0.148 4.397 4.550 -0.009 0.000 0.288 88 Y C 1.831 177.534 175.900 -0.329 0.000 1.146 88 Y CA 1.771 59.759 58.100 -0.187 0.000 1.164 88 Y CB -0.677 37.689 38.460 -0.157 0.000 0.982 88 Y HN 0.008 nan 8.280 nan 0.000 0.515 89 N N 0.189 118.524 118.700 -0.608 0.000 2.166 89 N HA -0.219 4.519 4.740 -0.004 0.000 0.186 89 N C 1.934 176.736 175.510 -1.180 0.000 1.019 89 N CA 1.150 53.548 53.050 -1.086 0.000 0.856 89 N CB -0.253 37.742 38.487 -0.820 0.000 0.993 89 N HN 0.355 nan 8.380 nan 0.000 0.426 90 K N 1.893 121.933 120.400 -0.598 0.000 2.032 90 K HA -0.183 4.135 4.320 -0.004 0.000 0.209 90 K C 1.649 177.943 176.600 -0.511 0.000 1.048 90 K CA 1.445 57.431 56.287 -0.502 0.000 0.927 90 K CB 0.089 32.297 32.500 -0.485 0.000 0.712 90 K HN 0.058 nan 8.250 nan 0.000 0.441 91 K N 0.116 120.250 120.400 -0.445 0.000 2.057 91 K HA -0.088 4.229 4.320 -0.004 0.000 0.207 91 K C 1.975 178.360 176.600 -0.358 0.000 1.049 91 K CA 1.371 57.460 56.287 -0.331 0.000 0.931 91 K CB -0.027 32.334 32.500 -0.230 0.000 0.714 91 K HN -0.026 nan 8.250 nan 0.000 0.440 92 V N 0.832 120.390 119.914 -0.593 0.000 2.407 92 V HA -0.220 3.898 4.120 -0.004 0.000 0.248 92 V C 1.884 177.812 176.094 -0.275 0.000 1.055 92 V CA 1.682 63.656 62.300 -0.543 0.000 1.049 92 V CB -0.563 30.749 31.823 -0.852 0.000 0.662 92 V HN 0.260 nan 8.190 nan 0.000 0.455 93 F N 0.262 120.069 119.950 -0.238 0.000 2.206 93 F HA -0.110 4.416 4.527 -0.002 0.000 0.298 93 F C 2.545 178.338 175.800 -0.013 0.000 1.090 93 F CA 1.071 59.026 58.000 -0.075 0.000 1.323 93 F CB -0.134 38.916 39.000 0.084 0.000 1.028 93 F HN 0.196 nan 8.300 nan 0.000 0.492 94 E N 0.638 120.886 120.200 0.079 0.000 2.106 94 E HA -0.161 4.187 4.350 -0.004 0.000 0.192 94 E C 2.348 178.962 176.600 0.023 0.000 0.984 94 E CA 0.858 57.285 56.400 0.046 0.000 0.806 94 E CB -0.258 29.399 29.700 -0.071 0.000 0.750 94 E HN 0.351 nan 8.360 nan 0.000 0.458 95 A N 1.086 123.884 122.820 -0.037 0.000 2.019 95 A HA -0.144 4.173 4.320 -0.004 0.000 0.219 95 A C 2.041 179.611 177.584 -0.023 0.000 1.164 95 A CA 1.152 53.160 52.037 -0.048 0.000 0.644 95 A CB -0.450 18.488 19.000 -0.103 0.000 0.805 95 A HN 0.156 nan 8.150 nan 0.000 0.449 96 M N -1.403 118.205 119.600 0.012 0.000 2.619 96 M HA 0.142 4.620 4.480 -0.004 0.000 0.251 96 M C 1.291 177.663 176.300 0.120 0.000 1.106 96 M CA 0.869 56.197 55.300 0.047 0.000 1.086 96 M CB 0.157 32.826 32.600 0.114 0.000 1.465 96 M HN 0.622 nan 8.290 nan 0.000 0.506 97 G N 1.642 110.501 108.800 0.098 0.000 2.131 97 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.223 97 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.223 97 G C -0.461 174.507 174.900 0.114 0.000 0.990 97 G CA -0.454 44.705 45.100 0.098 0.000 0.671 97 G HN 0.353 nan 8.290 nan 0.000 0.521 98 L N 1.839 123.151 121.223 0.147 0.000 2.255 98 L HA 0.634 4.972 4.340 -0.004 0.000 0.289 98 L C 0.635 177.618 176.870 0.189 0.000 1.046 98 L CA -1.177 53.753 54.840 0.151 0.000 0.816 98 L CB 0.383 42.538 42.059 0.161 0.000 1.197 98 L HN 0.261 nan 8.230 nan 0.000 0.427 99 K N 5.126 125.602 120.400 0.127 0.000 2.262 99 K HA 0.843 5.160 4.320 -0.004 0.000 0.282 99 K C -0.707 175.948 176.600 0.091 0.000 1.066 99 K CA -0.422 55.944 56.287 0.132 0.000 0.901 99 K CB 1.178 33.728 32.500 0.084 0.000 1.089 99 K HN 0.617 nan 8.250 nan 0.000 0.476 100 A N 2.471 125.365 122.820 0.124 0.000 2.540 100 A HA 0.453 4.770 4.320 -0.004 0.000 0.291 100 A C -1.680 175.859 177.584 -0.076 0.000 1.083 100 A CA -1.107 50.889 52.037 -0.070 0.000 0.650 100 A CB 1.002 19.831 19.000 -0.284 0.000 1.292 100 A HN 0.494 nan 8.150 nan 0.000 0.435 101 K N 0.828 121.139 120.400 -0.149 0.000 2.316 101 K HA 0.530 4.848 4.320 -0.004 0.000 0.289 101 K C -1.757 174.731 176.600 -0.186 0.000 1.070 101 K CA 0.501 56.749 56.287 -0.065 0.000 0.928 101 K CB -0.104 32.367 32.500 -0.050 0.000 1.039 101 K HN 0.457 nan 8.250 nan 0.000 0.480 102 Y N 2.190 122.492 120.300 0.003 0.000 2.331 102 Y HA 0.394 4.946 4.550 0.002 0.000 0.338 102 Y C 0.098 175.972 175.900 -0.044 0.000 0.976 102 Y CA -1.013 57.075 58.100 -0.019 0.000 1.137 102 Y CB 1.136 39.582 38.460 -0.024 0.000 1.172 102 Y HN 0.222 nan 8.280 nan 0.000 0.478 103 V N 0.374 120.323 119.914 0.058 0.000 2.789 103 V HA 0.547 4.665 4.120 -0.004 0.000 0.311 103 V C -0.999 175.107 176.094 0.021 0.000 1.073 103 V CA -1.634 60.711 62.300 0.074 0.000 0.921 103 V CB 1.211 33.122 31.823 0.146 0.000 1.009 103 V HN 0.587 nan 8.190 nan 0.000 0.426 104 Y N 2.103 122.496 120.300 0.155 0.000 2.300 104 Y HA 0.570 5.116 4.550 -0.007 0.000 0.328 104 Y C 1.677 177.602 175.900 0.041 0.000 1.270 104 Y CA 1.019 59.175 58.100 0.093 0.000 1.352 104 Y CB 1.670 40.157 38.460 0.044 0.000 1.286 104 Y HN 0.836 nan 8.280 nan 0.000 0.536 105 G N -0.473 108.374 108.800 0.078 0.000 2.459 105 G HA2 -0.180 3.778 3.960 -0.004 0.000 0.213 105 G HA3 -0.180 3.778 3.960 -0.004 0.000 0.213 105 G C 1.583 176.078 174.900 -0.675 0.000 1.155 105 G CA 0.636 45.524 45.100 -0.353 0.000 0.811 105 G HN 0.654 nan 8.290 nan 0.000 0.534 106 S N 1.793 117.308 115.700 -0.309 0.000 2.402 106 S HA -0.088 4.380 4.470 -0.004 0.000 0.233 106 S C 0.015 174.443 174.600 -0.287 0.000 1.030 106 S CA 1.384 59.398 58.200 -0.311 0.000 1.003 106 S CB -1.383 61.699 63.200 -0.196 0.000 0.813 106 S HN 0.292 nan 8.310 nan 0.000 0.477 107 P HA -0.054 nan 4.420 nan 0.000 0.219 107 P C 1.152 178.451 177.300 -0.002 0.000 1.146 107 P CA 1.024 64.103 63.100 -0.035 0.000 0.808 107 P CB -0.177 31.583 31.700 0.099 0.000 0.779 108 F N -3.240 116.634 119.950 -0.126 0.000 2.789 108 F HA 0.352 4.876 4.527 -0.005 0.000 0.320 108 F C 1.454 176.992 175.800 -0.436 0.000 1.079 108 F CA -0.188 57.701 58.000 -0.185 0.000 1.205 108 F CB -0.906 38.016 39.000 -0.130 0.000 1.046 108 F HN -0.287 nan 8.300 nan 0.000 0.586 109 Q N 1.231 120.363 119.800 -1.113 0.000 2.482 109 Q HA 0.237 4.575 4.340 -0.004 0.000 0.209 109 Q C 1.034 176.684 176.000 -0.582 0.000 0.961 109 Q CA 0.575 55.599 55.803 -1.299 0.000 0.945 109 Q CB 0.177 28.290 28.738 -1.042 0.000 1.012 109 Q HN 0.553 nan 8.270 nan 0.000 0.515 110 L N -0.063 120.970 121.223 -0.317 0.000 3.016 110 L HA 0.196 4.534 4.340 -0.004 0.000 0.267 110 L C 0.359 177.209 176.870 -0.035 0.000 1.182 110 L CA -0.318 54.448 54.840 -0.124 0.000 0.997 110 L CB 0.565 42.549 42.059 -0.125 0.000 1.354 110 L HN 0.149 nan 8.230 nan 0.000 0.569 111 D N 1.572 121.971 120.400 -0.001 0.000 2.389 111 D HA -0.053 4.584 4.640 -0.004 0.000 0.247 111 D C 0.999 177.355 176.300 0.093 0.000 1.128 111 D CA 0.109 54.148 54.000 0.065 0.000 0.884 111 D CB 1.443 42.310 40.800 0.112 0.000 1.194 111 D HN 0.028 nan 8.370 nan 0.000 0.441 112 K N 2.979 123.415 120.400 0.060 0.000 2.071 112 K HA -0.247 4.071 4.320 -0.004 0.000 0.217 112 K C 1.084 177.710 176.600 0.043 0.000 1.054 112 K CA 2.020 58.334 56.287 0.045 0.000 0.937 112 K CB 0.090 32.614 32.500 0.041 0.000 0.719 112 K HN 0.535 nan 8.250 nan 0.000 0.454 113 D N -1.026 119.415 120.400 0.067 0.000 2.149 113 D HA -0.143 4.495 4.640 -0.004 0.000 0.201 113 D C 1.786 178.116 176.300 0.051 0.000 0.972 113 D CA 0.835 54.867 54.000 0.053 0.000 0.835 113 D CB -0.232 40.608 40.800 0.067 0.000 0.966 113 D HN 0.319 nan 8.370 nan 0.000 0.476 114 Y N 2.013 122.315 120.300 0.003 0.000 2.165 114 Y HA -0.237 4.311 4.550 -0.002 0.000 0.286 114 Y C 2.357 178.201 175.900 -0.092 0.000 1.155 114 Y CA 1.728 59.834 58.100 0.010 0.000 1.164 114 Y CB -0.259 38.242 38.460 0.068 0.000 0.978 114 Y HN -0.142 nan 8.280 nan 0.000 0.513 115 T N 0.738 115.298 114.554 0.010 0.000 2.821 115 T HA -0.165 4.183 4.350 -0.004 0.000 0.267 115 T C 1.723 176.101 174.700 -0.536 0.000 1.046 115 T CA 1.318 63.251 62.100 -0.279 0.000 1.139 115 T CB -0.529 68.198 68.868 -0.235 0.000 0.871 115 T HN 0.256 nan 8.240 nan 0.000 0.454 116 L N 1.931 122.996 121.223 -0.264 0.000 2.131 116 L HA 0.052 4.390 4.340 -0.004 0.000 0.210 116 L C 1.995 178.774 176.870 -0.152 0.000 1.092 116 L CA 1.505 56.255 54.840 -0.149 0.000 0.759 116 L CB -0.788 41.254 42.059 -0.029 0.000 0.903 116 L HN 0.140 nan 8.230 nan 0.000 0.435 117 N N -0.862 117.711 118.700 -0.212 0.000 2.270 117 N HA -0.107 4.631 4.740 -0.004 0.000 0.181 117 N C 1.793 177.150 175.510 -0.256 0.000 1.016 117 N CA 1.311 54.221 53.050 -0.233 0.000 0.870 117 N CB 0.158 38.465 38.487 -0.300 0.000 0.979 117 N HN 0.267 nan 8.380 nan 0.000 0.431 118 V N 0.444 120.151 119.914 -0.345 0.000 2.358 118 V HA -0.198 3.920 4.120 -0.004 0.000 0.246 118 V C 1.670 177.743 176.094 -0.034 0.000 1.047 118 V CA 1.333 63.484 62.300 -0.248 0.000 1.035 118 V CB -0.666 30.978 31.823 -0.299 0.000 0.658 118 V HN 0.358 nan 8.190 nan 0.000 0.452 119 Y N -0.237 120.035 120.300 -0.047 0.000 2.352 119 Y HA -0.182 4.366 4.550 -0.003 0.000 0.292 119 Y C 2.783 178.663 175.900 -0.033 0.000 1.136 119 Y CA 1.087 59.171 58.100 -0.026 0.000 1.227 119 Y CB -0.114 38.338 38.460 -0.013 0.000 0.991 119 Y HN 0.137 nan 8.280 nan 0.000 0.545 120 R N 1.061 121.612 120.500 0.086 0.000 2.066 120 R HA -0.155 4.183 4.340 -0.004 0.000 0.232 120 R C 2.005 178.310 176.300 0.008 0.000 1.131 120 R CA 1.302 57.417 56.100 0.024 0.000 0.955 120 R CB -0.407 29.873 30.300 -0.032 0.000 0.851 120 R HN 0.341 nan 8.270 nan 0.000 0.432 121 L N 0.401 121.615 121.223 -0.016 0.000 2.083 121 L HA -0.084 4.254 4.340 -0.004 0.000 0.209 121 L C 2.656 179.541 176.870 0.025 0.000 1.083 121 L CA 1.149 55.981 54.840 -0.013 0.000 0.752 121 L CB -0.495 41.541 42.059 -0.039 0.000 0.899 121 L HN 0.318 nan 8.230 nan 0.000 0.433 122 A N -0.485 122.371 122.820 0.059 0.000 2.070 122 A HA -0.147 4.171 4.320 -0.004 0.000 0.220 122 A C 2.091 179.701 177.584 0.043 0.000 1.159 122 A CA 1.168 53.247 52.037 0.070 0.000 0.656 122 A CB -0.372 18.699 19.000 0.119 0.000 0.800 122 A HN 0.282 nan 8.150 nan 0.000 0.453 123 L N -0.851 120.394 121.223 0.037 0.000 2.418 123 L HA 0.072 4.410 4.340 -0.004 0.000 0.218 123 L C 1.652 178.530 176.870 0.014 0.000 1.125 123 L CA 1.557 56.409 54.840 0.021 0.000 0.835 123 L CB -0.254 41.817 42.059 0.020 0.000 0.953 123 L HN 0.366 nan 8.230 nan 0.000 0.454 124 K N -2.082 118.326 120.400 0.014 0.000 2.374 124 K HA 0.236 4.554 4.320 -0.004 0.000 0.202 124 K C -0.018 176.592 176.600 0.016 0.000 1.040 124 K CA 0.039 56.332 56.287 0.011 0.000 1.085 124 K CB 0.638 33.141 32.500 0.004 0.000 0.873 124 K HN 0.070 nan 8.250 nan 0.000 0.539 125 T N 2.683 117.250 114.554 0.022 0.000 2.770 125 T HA 0.108 4.456 4.350 -0.004 0.000 0.297 125 T C 0.128 174.843 174.700 0.026 0.000 0.997 125 T CA -0.569 61.548 62.100 0.028 0.000 0.949 125 T CB 1.301 70.192 68.868 0.039 0.000 0.941 125 T HN 0.213 nan 8.240 nan 0.000 0.457 126 T N 1.695 116.262 114.554 0.022 0.000 2.900 126 T HA 0.273 4.621 4.350 -0.004 0.000 0.307 126 T C 1.598 176.311 174.700 0.021 0.000 1.065 126 T CA -0.697 61.414 62.100 0.018 0.000 1.105 126 T CB 0.477 69.354 68.868 0.014 0.000 0.979 126 T HN 0.395 nan 8.240 nan 0.000 0.544 127 L N 1.054 122.287 121.223 0.017 0.000 2.046 127 L HA -0.017 4.321 4.340 -0.004 0.000 0.208 127 L C 3.027 179.907 176.870 0.015 0.000 1.077 127 L CA 1.547 56.397 54.840 0.018 0.000 0.747 127 L CB -0.492 41.575 42.059 0.012 0.000 0.896 127 L HN 0.818 nan 8.230 nan 0.000 0.432 128 K N 0.031 120.438 120.400 0.012 0.000 2.026 128 K HA -0.248 4.070 4.320 -0.004 0.000 0.208 128 K C 2.341 178.948 176.600 0.012 0.000 1.048 128 K CA 1.376 57.668 56.287 0.009 0.000 0.929 128 K CB 0.029 32.533 32.500 0.007 0.000 0.713 128 K HN -0.032 nan 8.250 nan 0.000 0.439 129 R N 0.568 121.078 120.500 0.016 0.000 2.091 129 R HA -0.094 4.244 4.340 -0.004 0.000 0.238 129 R C 1.934 178.249 176.300 0.025 0.000 1.136 129 R CA 1.822 57.934 56.100 0.020 0.000 0.959 129 R CB -0.626 29.688 30.300 0.023 0.000 0.856 129 R HN 0.301 nan 8.270 nan 0.000 0.437 130 A N 0.545 123.384 122.820 0.031 0.000 1.898 130 A HA -0.113 4.205 4.320 -0.004 0.000 0.216 130 A C 2.041 179.642 177.584 0.029 0.000 1.181 130 A CA 1.319 53.381 52.037 0.042 0.000 0.620 130 A CB -0.411 18.619 19.000 0.050 0.000 0.819 130 A HN 0.198 nan 8.150 nan 0.000 0.442 131 R N -0.076 120.434 120.500 0.017 0.000 2.081 131 R HA -0.073 4.265 4.340 -0.004 0.000 0.235 131 R C 2.187 178.484 176.300 -0.005 0.000 1.131 131 R CA 1.445 57.547 56.100 0.003 0.000 0.960 131 R CB -0.720 29.580 30.300 0.001 0.000 0.856 131 R HN 0.582 nan 8.270 nan 0.000 0.436 132 R N 0.660 121.160 120.500 -0.000 0.000 2.105 132 R HA -0.081 4.257 4.340 -0.004 0.000 0.239 132 R C 2.259 178.552 176.300 -0.012 0.000 1.135 132 R CA 1.777 57.873 56.100 -0.007 0.000 0.967 132 R CB -0.345 29.955 30.300 -0.002 0.000 0.861 132 R HN 0.328 nan 8.270 nan 0.000 0.442 133 S N -0.184 115.515 115.700 -0.002 0.000 2.481 133 S HA 0.007 4.475 4.470 -0.004 0.000 0.231 133 S C 1.702 176.288 174.600 -0.023 0.000 0.996 133 S CA 0.649 58.846 58.200 -0.005 0.000 0.942 133 S CB 0.181 63.397 63.200 0.026 0.000 0.768 133 S HN 0.106 nan 8.310 nan 0.000 0.520 134 M N 1.101 120.682 119.600 -0.032 0.000 2.428 134 M HA 0.318 4.795 4.480 -0.004 0.000 0.239 134 M C 1.410 177.662 176.300 -0.080 0.000 1.121 134 M CA 0.123 55.376 55.300 -0.078 0.000 1.019 134 M CB -0.704 31.841 32.600 -0.092 0.000 1.485 134 M HN 0.427 nan 8.290 nan 0.000 0.484 135 E N 0.868 121.035 120.200 -0.056 0.000 2.085 135 E HA -0.159 4.189 4.350 -0.004 0.000 0.194 135 E C 1.493 178.060 176.600 -0.054 0.000 0.994 135 E CA 1.155 57.526 56.400 -0.049 0.000 0.801 135 E CB 0.012 29.690 29.700 -0.037 0.000 0.743 135 E HN 0.457 nan 8.360 nan 0.000 0.453 136 L N 0.059 121.245 121.223 -0.062 0.000 2.607 136 L HA 0.137 4.475 4.340 -0.004 0.000 0.228 136 L C 1.738 178.569 176.870 -0.064 0.000 1.123 136 L CA 0.028 54.833 54.840 -0.058 0.000 0.890 136 L CB 0.245 42.267 42.059 -0.062 0.000 1.103 136 L HN 0.127 nan 8.230 nan 0.000 0.468 137 I N -0.657 119.858 120.570 -0.093 0.000 3.565 137 I HA 0.161 4.329 4.170 -0.004 0.000 0.287 137 I C 1.415 177.430 176.117 -0.169 0.000 1.193 137 I CA -0.115 61.111 61.300 -0.124 0.000 1.402 137 I CB 0.173 38.072 38.000 -0.169 0.000 1.284 137 I HN 0.019 nan 8.210 nan 0.000 0.454 138 A N 2.525 125.235 122.820 -0.184 0.000 2.565 138 A HA 0.021 4.338 4.320 -0.004 0.000 0.237 138 A C 0.620 178.144 177.584 -0.101 0.000 1.053 138 A CA 0.188 52.120 52.037 -0.174 0.000 0.755 138 A CB -0.117 18.805 19.000 -0.130 0.000 0.980 138 A HN 0.377 nan 8.150 nan 0.000 0.506 139 R N 1.948 122.397 120.500 -0.086 0.000 2.623 139 R HA 0.040 4.378 4.340 -0.004 0.000 0.271 139 R C 0.227 176.505 176.300 -0.035 0.000 1.043 139 R CA 0.009 56.085 56.100 -0.041 0.000 1.083 139 R CB 0.309 30.593 30.300 -0.027 0.000 0.974 139 R HN 0.849 nan 8.270 nan 0.000 0.436 140 E N 2.257 122.444 120.200 -0.021 0.000 2.465 140 E HA -0.115 4.233 4.350 -0.004 0.000 0.260 140 E C -1.103 175.487 176.600 -0.018 0.000 0.980 140 E CA 0.605 56.993 56.400 -0.018 0.000 0.927 140 E CB 0.522 30.216 29.700 -0.010 0.000 0.934 140 E HN 0.406 nan 8.360 nan 0.000 0.459 141 D N 3.258 123.646 120.400 -0.020 0.000 2.931 141 D HA 0.060 4.698 4.640 -0.004 0.000 0.215 141 D C -0.203 176.087 176.300 -0.015 0.000 1.297 141 D CA -0.348 53.642 54.000 -0.018 0.000 0.892 141 D CB 1.253 42.040 40.800 -0.022 0.000 1.642 141 D HN 0.498 nan 8.370 nan 0.000 0.560 142 E N 1.346 121.539 120.200 -0.012 0.000 2.347 142 E HA 0.008 4.356 4.350 -0.004 0.000 0.196 142 E C -0.035 176.559 176.600 -0.010 0.000 1.008 142 E CA 0.505 56.899 56.400 -0.010 0.000 0.852 142 E CB 0.255 29.950 29.700 -0.008 0.000 0.783 142 E HN 0.255 nan 8.360 nan 0.000 0.505 143 N N 1.487 120.180 118.700 -0.011 0.000 2.844 143 N HA 0.197 4.934 4.740 -0.004 0.000 0.268 143 N C -2.803 172.700 175.510 -0.012 0.000 1.574 143 N CA -1.318 51.726 53.050 -0.010 0.000 0.838 143 N CB 1.216 39.697 38.487 -0.009 0.000 1.177 143 N HN -0.098 nan 8.380 nan 0.000 0.495 144 P HA -0.113 nan 4.420 nan 0.000 0.257 144 P C 0.154 177.447 177.300 -0.011 0.000 1.153 144 P CA 0.664 63.755 63.100 -0.015 0.000 0.762 144 P CB 0.603 32.295 31.700 -0.014 0.000 0.743 145 K N 2.461 122.853 120.400 -0.013 0.000 2.090 145 K HA 0.170 4.488 4.320 -0.004 0.000 0.250 145 K C 1.423 178.024 176.600 0.002 0.000 1.004 145 K CA -0.666 55.616 56.287 -0.009 0.000 0.919 145 K CB 0.461 32.951 32.500 -0.017 0.000 1.045 145 K HN 0.031 nan 8.250 nan 0.000 0.471 146 V N 1.451 121.370 119.914 0.009 0.000 2.490 146 V HA -0.257 3.861 4.120 -0.004 0.000 0.250 146 V C 2.215 178.331 176.094 0.037 0.000 1.061 146 V CA 2.271 64.584 62.300 0.021 0.000 1.064 146 V CB -0.843 30.993 31.823 0.021 0.000 0.670 146 V HN 0.866 nan 8.190 nan 0.000 0.461 147 A N -0.291 122.549 122.820 0.032 0.000 1.986 147 A HA -0.313 4.004 4.320 -0.004 0.000 0.220 147 A C 2.277 179.909 177.584 0.079 0.000 1.171 147 A CA 2.087 54.156 52.037 0.052 0.000 0.640 147 A CB -0.518 18.491 19.000 0.015 0.000 0.811 147 A HN 0.664 nan 8.150 nan 0.000 0.451 148 E N 0.055 120.280 120.200 0.041 0.000 2.110 148 E HA -0.153 4.195 4.350 -0.004 0.000 0.193 148 E C 1.731 178.373 176.600 0.070 0.000 0.988 148 E CA 1.777 58.192 56.400 0.025 0.000 0.804 148 E CB -0.141 29.550 29.700 -0.016 0.000 0.745 148 E HN 0.594 nan 8.360 nan 0.000 0.458 149 V N -1.719 118.239 119.914 0.073 0.000 3.506 149 V HA 0.047 4.165 4.120 -0.004 0.000 0.263 149 V C 1.998 178.164 176.094 0.120 0.000 1.203 149 V CA 0.441 62.792 62.300 0.086 0.000 1.133 149 V CB -0.243 31.614 31.823 0.057 0.000 0.802 149 V HN 0.184 nan 8.190 nan 0.000 0.459 150 I N -0.618 120.031 120.570 0.131 0.000 2.406 150 I HA -0.104 4.064 4.170 -0.004 0.000 0.249 150 I C 2.464 178.675 176.117 0.157 0.000 1.122 150 I CA 1.761 63.139 61.300 0.130 0.000 1.431 150 I CB -0.336 37.734 38.000 0.117 0.000 1.087 150 I HN 0.355 nan 8.210 nan 0.000 0.424 151 Y N 3.148 123.477 120.300 0.048 0.000 2.030 151 Y HA -0.276 4.271 4.550 -0.004 0.000 0.272 151 Y C -0.402 175.589 175.900 0.151 0.000 1.185 151 Y CA 2.405 60.553 58.100 0.079 0.000 1.120 151 Y CB -1.465 37.059 38.460 0.106 0.000 0.955 151 Y HN 0.106 nan 8.280 nan 0.000 0.495 152 P HA -0.232 nan 4.420 nan 0.000 0.215 152 P C 1.730 179.147 177.300 0.195 0.000 1.157 152 P CA 2.743 66.033 63.100 0.316 0.000 0.868 152 P CB -0.661 31.171 31.700 0.220 0.000 0.788 153 I N -4.875 115.780 120.570 0.142 0.000 2.454 153 I HA -0.149 4.019 4.170 -0.004 0.000 0.254 153 I C 2.441 178.606 176.117 0.081 0.000 1.156 153 I CA 1.430 62.784 61.300 0.091 0.000 1.433 153 I CB -0.999 37.041 38.000 0.066 0.000 1.082 153 I HN -0.190 nan 8.210 nan 0.000 0.432 154 M N 0.927 120.580 119.600 0.087 0.000 2.132 154 M HA -0.197 4.281 4.480 -0.004 0.000 0.263 154 M C 2.418 178.880 176.300 0.269 0.000 1.065 154 M CA 1.852 57.203 55.300 0.086 0.000 1.122 154 M CB -0.642 31.844 32.600 -0.189 0.000 1.365 154 M HN 0.471 nan 8.290 nan 0.000 0.411 155 Q N -0.341 119.667 119.800 0.348 0.000 2.124 155 Q HA -0.137 4.201 4.340 -0.004 0.000 0.202 155 Q C 1.839 177.956 176.000 0.195 0.000 0.977 155 Q CA 1.528 57.501 55.803 0.284 0.000 0.850 155 Q CB 0.127 28.959 28.738 0.157 0.000 0.901 155 Q HN 0.320 nan 8.270 nan 0.000 0.429 156 V N 1.294 121.304 119.914 0.160 0.000 2.427 156 V HA -0.217 3.900 4.120 -0.004 0.000 0.248 156 V C 2.016 178.176 176.094 0.109 0.000 1.051 156 V CA 1.870 64.241 62.300 0.117 0.000 1.048 156 V CB -0.690 31.182 31.823 0.082 0.000 0.666 156 V HN 0.439 nan 8.190 nan 0.000 0.456 157 N N -0.044 118.707 118.700 0.084 0.000 2.270 157 N HA -0.126 4.612 4.740 -0.004 0.000 0.181 157 N C 1.795 177.458 175.510 0.255 0.000 1.016 157 N CA 1.643 54.703 53.050 0.016 0.000 0.870 157 N CB -0.169 38.113 38.487 -0.341 0.000 0.979 157 N HN 0.418 nan 8.380 nan 0.000 0.431 158 T N -1.012 113.771 114.554 0.381 0.000 2.857 158 T HA -0.014 4.334 4.350 -0.004 0.000 0.266 158 T C 1.897 176.743 174.700 0.244 0.000 1.048 158 T CA 1.134 63.511 62.100 0.461 0.000 1.139 158 T CB -0.262 68.870 68.868 0.440 0.000 0.874 158 T HN 0.170 nan 8.240 nan 0.000 0.455 159 S N 0.294 116.094 115.700 0.166 0.000 2.382 159 S HA -0.151 4.317 4.470 -0.004 0.000 0.228 159 S C 1.799 176.445 174.600 0.076 0.000 1.027 159 S CA 1.378 59.625 58.200 0.078 0.000 0.991 159 S CB -0.343 62.886 63.200 0.048 0.000 0.823 159 S HN 0.676 nan 8.310 nan 0.000 0.469 160 H N 1.343 120.433 119.070 0.035 0.000 2.299 160 H HA 0.048 4.602 4.556 -0.004 0.000 0.302 160 H C 2.378 177.714 175.328 0.014 0.000 1.078 160 H CA 1.808 57.863 56.048 0.012 0.000 1.323 160 H CB -0.105 29.655 29.762 -0.003 0.000 1.381 160 H HN 0.021 nan 8.280 nan 0.000 0.498 161 R N -0.140 120.389 120.500 0.047 0.000 2.082 161 R HA -0.085 4.253 4.340 -0.004 0.000 0.234 161 R C 2.297 178.493 176.300 -0.173 0.000 1.136 161 R CA 1.329 57.409 56.100 -0.034 0.000 0.935 161 R CB -0.938 29.477 30.300 0.192 0.000 0.842 161 R HN 0.312 nan 8.270 nan 0.000 0.430 162 L N -0.207 120.935 121.223 -0.136 0.000 2.187 162 L HA 0.054 4.392 4.340 -0.004 0.000 0.213 162 L C 1.072 177.858 176.870 -0.140 0.000 1.100 162 L CA 2.010 56.749 54.840 -0.167 0.000 0.765 162 L CB -1.171 40.833 42.059 -0.092 0.000 0.904 162 L HN 0.595 nan 8.230 nan 0.000 0.437 163 G N 0.052 108.772 108.800 -0.133 0.000 2.366 163 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.299 163 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.299 163 G C 0.375 175.225 174.900 -0.084 0.000 1.020 163 G CA 0.447 45.471 45.100 -0.126 0.000 1.026 163 G HN 0.495 nan 8.290 nan 0.000 0.512 164 V N -3.182 116.692 119.914 -0.067 0.000 2.904 164 V HA 0.585 4.703 4.120 -0.004 0.000 0.305 164 V C 1.103 177.182 176.094 -0.025 0.000 1.067 164 V CA 0.062 62.336 62.300 -0.043 0.000 1.044 164 V CB 1.557 33.349 31.823 -0.051 0.000 1.050 164 V HN 0.147 nan 8.190 nan 0.000 0.475 165 D N 1.061 121.472 120.400 0.019 0.000 2.213 165 D HA 0.098 4.736 4.640 -0.004 0.000 0.205 165 D C 0.386 176.706 176.300 0.032 0.000 0.961 165 D CA 1.165 55.189 54.000 0.040 0.000 0.853 165 D CB 0.754 41.609 40.800 0.092 0.000 0.967 165 D HN 0.413 nan 8.370 nan 0.000 0.496 166 V N 0.618 120.544 119.914 0.021 0.000 2.656 166 V HA 0.610 4.728 4.120 -0.004 0.000 0.307 166 V C -0.649 175.360 176.094 -0.142 0.000 1.051 166 V CA -0.945 61.309 62.300 -0.076 0.000 0.893 166 V CB 1.982 33.717 31.823 -0.146 0.000 0.999 166 V HN 0.088 nan 8.190 nan 0.000 0.426 167 A N 4.457 127.161 122.820 -0.193 0.000 2.330 167 A HA 0.883 5.201 4.320 -0.004 0.000 0.313 167 A C -0.938 176.512 177.584 -0.223 0.000 1.124 167 A CA -0.502 51.398 52.037 -0.228 0.000 0.774 167 A CB 1.522 20.331 19.000 -0.317 0.000 1.198 167 A HN 0.649 nan 8.150 nan 0.000 0.465 168 V N 1.398 121.209 119.914 -0.171 0.000 2.667 168 V HA 0.935 5.053 4.120 -0.004 0.000 0.308 168 V C 0.666 176.745 176.094 -0.024 0.000 1.048 168 V CA 0.348 62.579 62.300 -0.116 0.000 0.928 168 V CB 1.672 33.392 31.823 -0.171 0.000 1.004 168 V HN 1.530 nan 8.190 nan 0.000 0.444 169 G N 1.494 110.341 108.800 0.078 0.000 2.466 169 G HA2 0.567 4.525 3.960 -0.004 0.000 0.291 169 G HA3 0.567 4.525 3.960 -0.004 0.000 0.291 169 G C -0.438 174.501 174.900 0.064 0.000 1.460 169 G CA -0.109 45.028 45.100 0.062 0.000 0.791 169 G HN 1.009 nan 8.290 nan 0.000 0.505 170 G N -0.529 108.251 108.800 -0.034 0.000 2.606 170 G HA2 0.433 4.391 3.960 -0.004 0.000 0.252 170 G HA3 0.433 4.391 3.960 -0.004 0.000 0.252 170 G C 1.246 176.056 174.900 -0.150 0.000 1.206 170 G CA -0.493 44.570 45.100 -0.063 0.000 0.861 170 G HN 0.454 nan 8.290 nan 0.000 0.561 171 M N 0.616 120.127 119.600 -0.149 0.000 2.346 171 M HA -0.091 4.387 4.480 -0.004 0.000 0.263 171 M C 2.438 178.569 176.300 -0.282 0.000 1.064 171 M CA 1.114 56.264 55.300 -0.250 0.000 1.083 171 M CB -0.695 31.829 32.600 -0.126 0.000 1.399 171 M HN 0.830 nan 8.290 nan 0.000 0.435 172 E N -0.303 119.778 120.200 -0.197 0.000 2.418 172 E HA -0.175 4.173 4.350 -0.004 0.000 0.197 172 E C 1.114 177.579 176.600 -0.225 0.000 1.026 172 E CA 0.855 57.154 56.400 -0.168 0.000 0.862 172 E CB -0.303 29.335 29.700 -0.102 0.000 0.799 172 E HN 0.490 nan 8.360 nan 0.000 0.518 173 Q N 0.844 120.437 119.800 -0.344 0.000 2.392 173 Q HA 0.047 4.385 4.340 -0.004 0.000 0.203 173 Q C 2.190 177.775 176.000 -0.691 0.000 0.917 173 Q CA 0.646 56.156 55.803 -0.489 0.000 0.939 173 Q CB -0.014 28.370 28.738 -0.589 0.000 1.063 173 Q HN 0.558 nan 8.270 nan 0.000 0.516 174 R N 0.884 120.995 120.500 -0.649 0.000 2.105 174 R HA -0.115 4.223 4.340 -0.004 0.000 0.239 174 R C 1.623 177.843 176.300 -0.135 0.000 1.135 174 R CA 1.310 57.120 56.100 -0.484 0.000 0.967 174 R CB -0.252 29.741 30.300 -0.511 0.000 0.861 174 R HN 0.037 nan 8.270 nan 0.000 0.442 175 K N 0.636 120.960 120.400 -0.127 0.000 2.057 175 K HA -0.013 4.304 4.320 -0.004 0.000 0.206 175 K C 2.174 178.780 176.600 0.011 0.000 1.050 175 K CA 1.549 57.815 56.287 -0.035 0.000 0.935 175 K CB -0.132 32.346 32.500 -0.037 0.000 0.715 175 K HN 0.240 nan 8.250 nan 0.000 0.439 176 I N 0.288 120.850 120.570 -0.014 0.000 2.493 176 I HA -0.254 3.914 4.170 -0.004 0.000 0.254 176 I C 1.957 178.182 176.117 0.179 0.000 1.160 176 I CA 1.294 62.638 61.300 0.073 0.000 1.445 176 I CB -0.313 37.737 38.000 0.083 0.000 1.086 176 I HN 0.310 nan 8.210 nan 0.000 0.433 177 H N -0.434 118.678 119.070 0.069 0.000 2.395 177 H HA -0.054 4.499 4.556 -0.004 0.000 0.299 177 H C 2.271 177.648 175.328 0.082 0.000 1.070 177 H CA 0.647 56.753 56.048 0.097 0.000 1.356 177 H CB 0.230 30.114 29.762 0.202 0.000 1.401 177 H HN 0.170 nan 8.280 nan 0.000 0.524 178 M N 0.449 120.167 119.600 0.197 0.000 2.175 178 M HA -0.147 4.331 4.480 -0.004 0.000 0.264 178 M C 2.353 178.709 176.300 0.092 0.000 1.063 178 M CA 0.792 56.166 55.300 0.123 0.000 1.119 178 M CB -0.662 31.991 32.600 0.088 0.000 1.377 178 M HN 0.317 nan 8.290 nan 0.000 0.415 179 L N 0.349 121.627 121.223 0.092 0.000 2.042 179 L HA -0.166 4.172 4.340 -0.004 0.000 0.210 179 L C 2.319 179.234 176.870 0.074 0.000 1.076 179 L CA 2.096 56.980 54.840 0.074 0.000 0.749 179 L CB -0.926 41.180 42.059 0.078 0.000 0.893 179 L HN 0.256 nan 8.230 nan 0.000 0.432 180 A N -0.376 122.501 122.820 0.095 0.000 1.930 180 A HA -0.166 4.151 4.320 -0.004 0.000 0.217 180 A C 2.158 179.774 177.584 0.054 0.000 1.175 180 A CA 0.770 52.852 52.037 0.076 0.000 0.627 180 A CB -0.398 18.655 19.000 0.087 0.000 0.815 180 A HN 0.376 nan 8.150 nan 0.000 0.443 181 R N 0.242 120.777 120.500 0.058 0.000 2.105 181 R HA -0.130 4.208 4.340 -0.004 0.000 0.239 181 R C 1.750 178.071 176.300 0.034 0.000 1.135 181 R CA 1.647 57.772 56.100 0.041 0.000 0.967 181 R CB -0.501 29.828 30.300 0.048 0.000 0.861 181 R HN 0.751 nan 8.270 nan 0.000 0.442 182 E N 0.304 120.526 120.200 0.037 0.000 2.086 182 E HA -0.001 4.347 4.350 -0.004 0.000 0.190 182 E C 2.166 178.778 176.600 0.020 0.000 0.975 182 E CA 0.533 56.949 56.400 0.028 0.000 0.813 182 E CB 0.001 29.719 29.700 0.029 0.000 0.768 182 E HN 0.223 nan 8.360 nan 0.000 0.457 183 L N 0.972 122.207 121.223 0.021 0.000 2.179 183 L HA 0.035 4.373 4.340 -0.004 0.000 0.208 183 L C 1.185 178.053 176.870 -0.004 0.000 1.096 183 L CA 0.336 55.180 54.840 0.007 0.000 0.779 183 L CB -0.174 41.889 42.059 0.007 0.000 0.922 183 L HN 0.047 nan 8.230 nan 0.000 0.443 184 L N 0.864 122.094 121.223 0.011 0.000 2.375 184 L HA 0.150 4.488 4.340 -0.004 0.000 0.271 184 L C -0.850 176.036 176.870 0.026 0.000 1.107 184 L CA -1.354 53.497 54.840 0.019 0.000 0.806 184 L CB 0.635 42.727 42.059 0.056 0.000 1.146 184 L HN -0.126 nan 8.230 nan 0.000 0.447 185 P HA -0.111 nan 4.420 nan 0.000 0.215 185 P C 0.080 177.402 177.300 0.037 0.000 1.157 185 P CA 0.943 64.063 63.100 0.034 0.000 0.856 185 P CB 0.317 32.042 31.700 0.041 0.000 0.786 186 K N 1.354 121.786 120.400 0.054 0.000 2.262 186 K HA 0.170 4.488 4.320 -0.004 0.000 0.282 186 K C -0.187 176.427 176.600 0.023 0.000 1.066 186 K CA -0.455 55.850 56.287 0.032 0.000 0.901 186 K CB 0.476 32.991 32.500 0.025 0.000 1.089 186 K HN -0.121 nan 8.250 nan 0.000 0.476 187 K N 3.327 123.734 120.400 0.011 0.000 2.312 187 K HA 0.113 4.431 4.320 -0.004 0.000 0.287 187 K C -0.481 176.113 176.600 -0.009 0.000 1.062 187 K CA -0.486 55.803 56.287 0.004 0.000 0.934 187 K CB 1.571 34.073 32.500 0.004 0.000 1.027 187 K HN 0.351 nan 8.250 nan 0.000 0.478 188 V N 4.039 123.938 119.914 -0.024 0.000 2.472 188 V HA 0.214 4.332 4.120 -0.004 0.000 0.290 188 V C -0.202 175.850 176.094 -0.069 0.000 1.037 188 V CA -0.792 61.481 62.300 -0.045 0.000 0.908 188 V CB 1.735 33.520 31.823 -0.064 0.000 0.985 188 V HN 0.468 nan 8.190 nan 0.000 0.454 189 V N 8.479 128.355 119.914 -0.063 0.000 2.521 189 V HA 0.223 4.341 4.120 -0.004 0.000 0.286 189 V C 0.528 176.524 176.094 -0.163 0.000 1.034 189 V CA -0.012 62.238 62.300 -0.083 0.000 1.045 189 V CB 0.936 32.734 31.823 -0.042 0.000 0.974 189 V HN 0.811 nan 8.190 nan 0.000 0.480 190 M N 6.628 126.101 119.600 -0.212 0.000 2.129 190 M HA 0.524 5.002 4.480 -0.004 0.000 0.348 190 M C -0.643 175.397 176.300 -0.434 0.000 1.116 190 M CA -0.133 54.955 55.300 -0.353 0.000 1.022 190 M CB 1.171 33.549 32.600 -0.370 0.000 1.599 190 M HN 0.379 nan 8.290 nan 0.000 0.449 191 I N 3.804 124.162 120.570 -0.354 0.000 2.355 191 I HA 0.293 4.461 4.170 -0.004 0.000 0.288 191 I C -0.337 175.662 176.117 -0.197 0.000 0.999 191 I CA -0.490 60.641 61.300 -0.283 0.000 1.163 191 I CB 0.931 38.800 38.000 -0.218 0.000 1.316 191 I HN 0.669 nan 8.210 nan 0.000 0.454 192 H N 5.179 124.229 119.070 -0.033 0.000 2.476 192 H HA 0.363 4.917 4.556 -0.004 0.000 0.328 192 H C -0.456 174.829 175.328 -0.073 0.000 1.073 192 H CA -0.933 55.096 56.048 -0.031 0.000 1.229 192 H CB 1.168 30.924 29.762 -0.009 0.000 1.432 192 H HN 0.473 nan 8.280 nan 0.000 0.477 193 N N 4.219 122.942 118.700 0.038 0.000 2.508 193 N HA 0.166 4.903 4.740 -0.004 0.000 0.285 193 N C -2.447 173.009 175.510 -0.090 0.000 1.144 193 N CA -1.651 51.355 53.050 -0.073 0.000 0.978 193 N CB 1.345 39.764 38.487 -0.114 0.000 1.180 193 N HN 0.430 nan 8.380 nan 0.000 0.484 194 P HA 0.083 nan 4.420 nan 0.000 0.272 194 P C -0.549 176.665 177.300 -0.144 0.000 1.240 194 P CA -0.232 62.788 63.100 -0.133 0.000 0.791 194 P CB 0.843 32.453 31.700 -0.149 0.000 0.978 195 V N 2.945 122.813 119.914 -0.076 0.000 2.350 195 V HA 0.193 4.310 4.120 -0.004 0.000 0.276 195 V C 0.861 176.945 176.094 -0.016 0.000 1.028 195 V CA -0.705 61.566 62.300 -0.048 0.000 0.860 195 V CB 0.566 32.370 31.823 -0.032 0.000 0.990 195 V HN 0.374 nan 8.190 nan 0.000 0.453 196 L N 3.762 124.985 121.223 -0.000 0.000 2.483 196 L HA 0.216 4.553 4.340 -0.004 0.000 0.276 196 L C 0.868 177.772 176.870 0.058 0.000 1.213 196 L CA 0.306 55.184 54.840 0.064 0.000 0.843 196 L CB 0.344 42.473 42.059 0.116 0.000 1.107 196 L HN 0.607 nan 8.230 nan 0.000 0.487 197 T N 1.264 115.868 114.554 0.084 0.000 2.909 197 T HA 0.308 4.655 4.350 -0.004 0.000 0.289 197 T C 0.557 175.290 174.700 0.055 0.000 1.005 197 T CA -0.380 61.758 62.100 0.063 0.000 1.084 197 T CB 1.447 70.368 68.868 0.087 0.000 0.975 197 T HN 0.767 nan 8.240 nan 0.000 0.509 198 G N 0.994 109.808 108.800 0.024 0.000 2.614 198 G HA2 0.259 4.217 3.960 -0.004 0.000 0.239 198 G HA3 0.259 4.217 3.960 -0.004 0.000 0.239 198 G C 1.129 176.048 174.900 0.032 0.000 1.240 198 G CA -0.616 44.493 45.100 0.014 0.000 0.842 198 G HN 0.803 nan 8.290 nan 0.000 0.584 199 L N 0.422 121.656 121.223 0.019 0.000 2.127 199 L HA -0.094 4.244 4.340 -0.004 0.000 0.211 199 L C 2.315 179.224 176.870 0.064 0.000 1.089 199 L CA 1.613 56.475 54.840 0.038 0.000 0.757 199 L CB -0.280 41.777 42.059 -0.004 0.000 0.899 199 L HN 0.707 nan 8.230 nan 0.000 0.434 200 D N -0.869 119.542 120.400 0.018 0.000 2.349 200 D HA 0.010 4.648 4.640 -0.004 0.000 0.215 200 D C 1.573 177.816 176.300 -0.095 0.000 1.016 200 D CA 0.747 54.749 54.000 0.004 0.000 0.870 200 D CB -0.109 40.671 40.800 -0.033 0.000 0.917 200 D HN 0.226 nan 8.370 nan 0.000 0.524 201 G N 0.560 109.311 108.800 -0.081 0.000 2.175 201 G HA2 -0.406 3.552 3.960 -0.004 0.000 0.265 201 G HA3 -0.406 3.552 3.960 -0.004 0.000 0.265 201 G C 0.866 175.593 174.900 -0.289 0.000 0.979 201 G CA 0.676 45.640 45.100 -0.227 0.000 0.663 201 G HN 0.473 nan 8.290 nan 0.000 0.533 202 E N -0.352 119.734 120.200 -0.191 0.000 2.112 202 E HA 0.314 4.662 4.350 -0.004 0.000 0.190 202 E C 1.759 178.305 176.600 -0.089 0.000 0.979 202 E CA 0.751 57.062 56.400 -0.148 0.000 0.814 202 E CB 0.183 29.819 29.700 -0.107 0.000 0.762 202 E HN 0.630 nan 8.360 nan 0.000 0.460 203 G N -0.040 108.724 108.800 -0.060 0.000 3.021 203 G HA2 0.319 4.277 3.960 -0.004 0.000 0.290 203 G HA3 0.319 4.277 3.960 -0.004 0.000 0.290 203 G C -0.978 173.911 174.900 -0.018 0.000 1.291 203 G CA -0.678 44.402 45.100 -0.034 0.000 0.834 203 G HN -0.220 nan 8.290 nan 0.000 0.564 204 K N 0.226 120.620 120.400 -0.009 0.000 2.126 204 K HA 0.298 4.615 4.320 -0.004 0.000 0.257 204 K C 0.233 176.831 176.600 -0.004 0.000 1.007 204 K CA -0.590 55.696 56.287 -0.002 0.000 0.928 204 K CB 1.528 34.025 32.500 -0.005 0.000 1.013 204 K HN 0.547 nan 8.250 nan 0.000 0.473 205 M N 1.394 120.985 119.600 -0.014 0.000 2.252 205 M HA -0.028 4.449 4.480 -0.004 0.000 0.348 205 M C -0.232 176.013 176.300 -0.090 0.000 1.334 205 M CA 0.884 56.150 55.300 -0.057 0.000 1.071 205 M CB 0.377 32.915 32.600 -0.103 0.000 1.763 205 M HN 0.520 nan 8.290 nan 0.000 0.452 206 S N 2.297 117.983 115.700 -0.023 0.000 2.536 206 S HA 0.359 4.826 4.470 -0.004 0.000 0.271 206 S C 0.388 175.113 174.600 0.209 0.000 1.134 206 S CA -0.770 57.467 58.200 0.062 0.000 0.897 206 S CB 1.978 65.229 63.200 0.084 0.000 1.094 206 S HN 0.819 nan 8.310 nan 0.000 0.473 207 S N 2.013 117.830 115.700 0.194 0.000 2.419 207 S HA -0.085 4.383 4.470 -0.004 0.000 0.233 207 S C 1.823 176.585 174.600 0.270 0.000 1.016 207 S CA 1.727 60.000 58.200 0.121 0.000 0.974 207 S CB -0.234 63.029 63.200 0.105 0.000 0.786 207 S HN 0.884 nan 8.310 nan 0.000 0.492 208 S N 0.445 116.268 115.700 0.206 0.000 2.517 208 S HA 0.234 4.702 4.470 -0.004 0.000 0.214 208 S C 1.223 175.912 174.600 0.148 0.000 0.991 208 S CA -0.124 58.175 58.200 0.164 0.000 0.906 208 S CB -0.054 63.209 63.200 0.106 0.000 0.789 208 S HN 0.335 nan 8.310 nan 0.000 0.513 209 K N 1.127 121.624 120.400 0.162 0.000 2.404 209 K HA 0.272 4.589 4.320 -0.004 0.000 0.194 209 K C 0.961 177.600 176.600 0.066 0.000 1.023 209 K CA 0.277 56.621 56.287 0.095 0.000 1.094 209 K CB -0.114 32.425 32.500 0.065 0.000 0.841 209 K HN 0.461 nan 8.250 nan 0.000 0.523 210 G N 3.539 112.415 108.800 0.127 0.000 2.395 210 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.300 210 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.300 210 G C -0.226 174.497 174.900 -0.295 0.000 0.998 210 G CA 0.795 45.804 45.100 -0.152 0.000 1.046 210 G HN 0.550 nan 8.290 nan 0.000 0.513 211 N N -0.987 117.585 118.700 -0.213 0.000 2.451 211 N HA 0.405 5.143 4.740 -0.004 0.000 0.271 211 N C -0.007 175.431 175.510 -0.121 0.000 1.410 211 N CA -0.483 52.472 53.050 -0.158 0.000 0.884 211 N CB -0.070 38.387 38.487 -0.050 0.000 1.332 211 N HN 0.573 nan 8.380 nan 0.000 0.498 212 F N -1.038 118.879 119.950 -0.056 0.000 2.613 212 F HA 0.753 5.278 4.527 -0.004 0.000 0.342 212 F C -0.518 175.275 175.800 -0.010 0.000 1.066 212 F CA -1.852 56.100 58.000 -0.080 0.000 1.002 212 F CB 1.033 39.926 39.000 -0.178 0.000 1.319 212 F HN -0.223 nan 8.300 nan 0.000 0.495 213 I N 1.998 122.781 120.570 0.356 0.000 2.382 213 I HA 0.529 4.696 4.170 -0.004 0.000 0.286 213 I C -0.268 176.085 176.117 0.392 0.000 1.002 213 I CA -0.996 60.452 61.300 0.247 0.000 1.135 213 I CB 1.412 39.464 38.000 0.085 0.000 1.288 213 I HN 0.937 nan 8.210 nan 0.000 0.448 214 A N 5.280 128.353 122.820 0.422 0.000 2.388 214 A HA 0.313 4.631 4.320 -0.004 0.000 0.257 214 A C 1.259 178.902 177.584 0.099 0.000 1.095 214 A CA -0.398 51.803 52.037 0.273 0.000 0.791 214 A CB 0.845 20.015 19.000 0.283 0.000 1.029 214 A HN 0.774 nan 8.150 nan 0.000 0.489 215 V N -0.362 119.556 119.914 0.006 0.000 2.720 215 V HA -0.131 3.987 4.120 -0.004 0.000 0.256 215 V C 1.025 177.076 176.094 -0.071 0.000 1.082 215 V CA 2.254 64.501 62.300 -0.089 0.000 1.101 215 V CB -0.814 30.875 31.823 -0.223 0.000 0.693 215 V HN 0.854 nan 8.190 nan 0.000 0.479 216 D N -1.282 119.101 120.400 -0.027 0.000 2.368 216 D HA 0.090 4.728 4.640 -0.004 0.000 0.218 216 D C 0.047 176.357 176.300 0.017 0.000 1.112 216 D CA -0.424 53.569 54.000 -0.011 0.000 0.834 216 D CB -0.409 40.394 40.800 0.004 0.000 0.953 216 D HN 0.412 nan 8.370 nan 0.000 0.505 217 D N 1.255 121.675 120.400 0.034 0.000 2.400 217 D HA 0.045 4.683 4.640 -0.004 0.000 0.238 217 D C 0.709 177.018 176.300 0.015 0.000 1.157 217 D CA 0.208 54.231 54.000 0.039 0.000 0.889 217 D CB 1.126 41.956 40.800 0.051 0.000 1.199 217 D HN 0.205 nan 8.370 nan 0.000 0.436 218 S N 1.253 116.960 115.700 0.012 0.000 2.603 218 S HA 0.249 4.717 4.470 -0.004 0.000 0.268 218 S C -1.863 172.739 174.600 0.003 0.000 1.317 218 S CA -1.046 57.157 58.200 0.005 0.000 1.012 218 S CB 1.605 64.806 63.200 0.003 0.000 0.926 218 S HN 0.121 nan 8.310 nan 0.000 0.539 219 P HA -0.138 nan 4.420 nan 0.000 0.216 219 P C 0.992 178.293 177.300 0.002 0.000 1.153 219 P CA 1.503 64.604 63.100 0.002 0.000 0.858 219 P CB -0.023 31.678 31.700 0.002 0.000 0.789 220 E N -0.484 119.717 120.200 0.002 0.000 2.077 220 E HA -0.199 4.148 4.350 -0.004 0.000 0.193 220 E C 2.068 178.667 176.600 -0.001 0.000 0.989 220 E CA 1.068 57.469 56.400 0.001 0.000 0.800 220 E CB -0.725 28.975 29.700 0.000 0.000 0.746 220 E HN 0.402 nan 8.360 nan 0.000 0.452 221 E N 0.674 120.873 120.200 -0.002 0.000 2.051 221 E HA -0.206 4.142 4.350 -0.004 0.000 0.192 221 E C 2.010 178.606 176.600 -0.007 0.000 0.991 221 E CA 1.085 57.481 56.400 -0.005 0.000 0.799 221 E CB -0.086 29.614 29.700 -0.001 0.000 0.748 221 E HN 0.244 nan 8.360 nan 0.000 0.449 222 I N 0.547 121.116 120.570 -0.001 0.000 2.179 222 I HA -0.300 3.868 4.170 -0.004 0.000 0.242 222 I C 2.720 178.836 176.117 -0.002 0.000 1.088 222 I CA 1.233 62.532 61.300 -0.001 0.000 1.357 222 I CB -0.283 37.718 38.000 0.000 0.000 1.051 222 I HN 0.093 nan 8.210 nan 0.000 0.409 223 R N 0.728 121.229 120.500 0.001 0.000 2.083 223 R HA -0.173 4.165 4.340 -0.004 0.000 0.237 223 R C 2.412 178.714 176.300 0.002 0.000 1.137 223 R CA 1.649 57.751 56.100 0.003 0.000 0.951 223 R CB -0.571 29.732 30.300 0.005 0.000 0.851 223 R HN 0.389 nan 8.270 nan 0.000 0.434 224 A N 1.388 124.207 122.820 -0.002 0.000 1.930 224 A HA -0.150 4.168 4.320 -0.004 0.000 0.217 224 A C 1.916 179.495 177.584 -0.008 0.000 1.175 224 A CA 1.228 53.263 52.037 -0.004 0.000 0.627 224 A CB -0.183 18.813 19.000 -0.008 0.000 0.815 224 A HN 0.203 nan 8.150 nan 0.000 0.443 225 K N -0.445 119.946 120.400 -0.015 0.000 2.057 225 K HA 0.031 4.349 4.320 -0.004 0.000 0.206 225 K C 1.758 178.354 176.600 -0.007 0.000 1.050 225 K CA 1.381 57.654 56.287 -0.023 0.000 0.935 225 K CB -0.284 32.194 32.500 -0.037 0.000 0.715 225 K HN 0.505 nan 8.250 nan 0.000 0.439 226 I N 1.252 121.822 120.570 0.000 0.000 2.315 226 I HA -0.252 3.916 4.170 -0.004 0.000 0.248 226 I C 2.526 178.652 176.117 0.015 0.000 1.117 226 I CA 1.003 62.308 61.300 0.009 0.000 1.404 226 I CB -0.184 37.822 38.000 0.008 0.000 1.071 226 I HN 0.169 nan 8.210 nan 0.000 0.419 227 K N 1.787 122.194 120.400 0.013 0.000 2.063 227 K HA -0.262 4.056 4.320 -0.004 0.000 0.208 227 K C 2.148 178.761 176.600 0.023 0.000 1.048 227 K CA 1.786 58.084 56.287 0.018 0.000 0.928 227 K CB -0.058 32.451 32.500 0.014 0.000 0.713 227 K HN 0.106 nan 8.250 nan 0.000 0.442 228 K N 0.172 120.583 120.400 0.018 0.000 2.459 228 K HA 0.105 4.423 4.320 -0.004 0.000 0.193 228 K C -0.112 176.512 176.600 0.041 0.000 1.030 228 K CA 0.233 56.534 56.287 0.024 0.000 1.026 228 K CB 0.126 32.633 32.500 0.011 0.000 0.809 228 K HN 0.223 nan 8.250 nan 0.000 0.504 229 A N 1.032 123.878 122.820 0.042 0.000 2.483 229 A HA -0.043 4.274 4.320 -0.004 0.000 0.238 229 A C -0.622 177.029 177.584 0.112 0.000 1.070 229 A CA -0.211 51.869 52.037 0.072 0.000 0.770 229 A CB -0.212 18.820 19.000 0.054 0.000 1.008 229 A HN 0.419 nan 8.150 nan 0.000 0.497 230 Y N 1.010 121.319 120.300 0.014 0.000 2.620 230 Y HA 0.298 4.846 4.550 -0.004 0.000 0.330 230 Y C 0.346 176.268 175.900 0.037 0.000 1.186 230 Y CA 0.352 58.466 58.100 0.024 0.000 1.467 230 Y CB 0.439 38.913 38.460 0.023 0.000 1.262 230 Y HN 0.758 nan 8.280 nan 0.000 0.550 231 C N 9.668 128.727 119.300 -0.402 0.000 2.993 231 C HA 0.319 4.776 4.460 -0.004 0.000 0.298 231 C C -2.844 172.019 174.990 -0.210 0.000 0.906 231 C CA -1.404 57.443 59.018 -0.285 0.000 1.090 231 C CB -1.211 26.477 27.740 -0.086 0.000 1.656 231 C HN 0.805 nan 8.230 nan 0.000 0.648 232 P HA 0.304 nan 4.420 nan 0.000 0.268 232 P C -0.021 177.220 177.300 -0.098 0.000 1.204 232 P CA 0.505 63.477 63.100 -0.213 0.000 0.768 232 P CB 0.709 32.264 31.700 -0.242 0.000 0.842 233 A N 3.345 126.034 122.820 -0.219 0.000 2.540 233 A HA 0.413 4.731 4.320 -0.004 0.000 0.239 233 A C 1.625 178.899 177.584 -0.516 0.000 1.061 233 A CA 0.685 52.437 52.037 -0.475 0.000 0.758 233 A CB -1.241 17.504 19.000 -0.425 0.000 0.991 233 A HN 0.886 nan 8.150 nan 0.000 0.502 234 G N 0.783 109.025 108.800 -0.930 0.000 2.189 234 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.267 234 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.267 234 G C 0.212 174.986 174.900 -0.210 0.000 0.975 234 G CA 0.409 45.186 45.100 -0.538 0.000 0.644 234 G HN 1.503 nan 8.290 nan 0.000 0.537 235 V N 0.891 120.774 119.914 -0.052 0.000 2.370 235 V HA 0.492 4.610 4.120 -0.004 0.000 0.283 235 V C 1.260 177.532 176.094 0.297 0.000 1.023 235 V CA -0.071 62.295 62.300 0.111 0.000 0.857 235 V CB 1.595 33.444 31.823 0.043 0.000 0.985 235 V HN 0.082 nan 8.190 nan 0.000 0.443 236 V N 2.579 122.622 119.914 0.215 0.000 2.788 236 V HA 0.150 4.268 4.120 -0.004 0.000 0.241 236 V C 0.982 177.164 176.094 0.147 0.000 1.083 236 V CA 0.311 62.726 62.300 0.192 0.000 1.103 236 V CB 0.114 32.038 31.823 0.169 0.000 0.800 236 V HN 0.819 nan 8.190 nan 0.000 0.476 237 E N 0.972 121.253 120.200 0.135 0.000 2.366 237 E HA 0.380 4.728 4.350 -0.004 0.000 0.266 237 E C 1.119 177.820 176.600 0.168 0.000 1.015 237 E CA 0.860 57.338 56.400 0.130 0.000 0.906 237 E CB 0.333 30.096 29.700 0.105 0.000 0.979 237 E HN 0.470 nan 8.360 nan 0.000 0.443 238 G N 4.151 113.050 108.800 0.165 0.000 2.162 238 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.260 238 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.260 238 G C 0.225 175.306 174.900 0.302 0.000 0.976 238 G CA 0.273 45.496 45.100 0.204 0.000 0.655 238 G HN 0.591 nan 8.290 nan 0.000 0.533 239 N N 1.194 120.023 118.700 0.215 0.000 2.521 239 N HA 0.279 5.017 4.740 -0.004 0.000 0.236 239 N C -0.284 175.297 175.510 0.119 0.000 1.067 239 N CA -1.539 51.597 53.050 0.145 0.000 0.939 239 N CB 1.463 39.969 38.487 0.032 0.000 1.201 239 N HN 0.158 nan 8.380 nan 0.000 0.511 240 P HA -0.171 nan 4.420 nan 0.000 0.217 240 P C 1.488 178.841 177.300 0.089 0.000 1.148 240 P CA 0.837 64.014 63.100 0.129 0.000 0.828 240 P CB 0.495 32.273 31.700 0.131 0.000 0.783 241 I N -1.082 119.508 120.570 0.034 0.000 2.315 241 I HA -0.139 4.028 4.170 -0.004 0.000 0.248 241 I C 2.511 178.608 176.117 -0.033 0.000 1.117 241 I CA 1.266 62.559 61.300 -0.011 0.000 1.404 241 I CB -1.435 36.522 38.000 -0.071 0.000 1.071 241 I HN -0.022 nan 8.210 nan 0.000 0.419 242 M N 0.280 119.835 119.600 -0.074 0.000 2.254 242 M HA -0.125 4.352 4.480 -0.004 0.000 0.265 242 M C 2.128 178.425 176.300 -0.005 0.000 1.066 242 M CA 1.300 56.579 55.300 -0.035 0.000 1.123 242 M CB -0.944 31.627 32.600 -0.049 0.000 1.388 242 M HN 0.306 nan 8.290 nan 0.000 0.425 243 E N 0.212 120.423 120.200 0.019 0.000 2.077 243 E HA -0.147 4.201 4.350 -0.004 0.000 0.193 243 E C 2.060 178.718 176.600 0.098 0.000 0.989 243 E CA 1.063 57.476 56.400 0.022 0.000 0.800 243 E CB -0.146 29.697 29.700 0.238 0.000 0.746 243 E HN 0.469 nan 8.360 nan 0.000 0.452 244 I N 1.310 122.002 120.570 0.202 0.000 2.226 244 I HA -0.257 3.911 4.170 -0.004 0.000 0.245 244 I C 2.592 178.861 176.117 0.252 0.000 1.100 244 I CA 0.909 62.423 61.300 0.357 0.000 1.374 244 I CB -0.336 37.783 38.000 0.198 0.000 1.057 244 I HN 0.075 nan 8.210 nan 0.000 0.413 245 A N 0.738 123.619 122.820 0.102 0.000 1.933 245 A HA -0.261 4.057 4.320 -0.004 0.000 0.218 245 A C 2.404 180.017 177.584 0.048 0.000 1.175 245 A CA 1.941 54.054 52.037 0.126 0.000 0.628 245 A CB -0.481 18.638 19.000 0.198 0.000 0.814 245 A HN 0.391 nan 8.150 nan 0.000 0.444 246 K N -1.612 118.534 120.400 -0.424 0.000 2.062 246 K HA -0.106 4.212 4.320 -0.004 0.000 0.205 246 K C 1.613 177.794 176.600 -0.700 0.000 1.051 246 K CA 1.519 57.184 56.287 -1.036 0.000 0.941 246 K CB -0.268 31.067 32.500 -1.942 0.000 0.719 246 K HN 0.597 nan 8.250 nan 0.000 0.440 247 Y N -1.445 118.664 120.300 -0.317 0.000 2.517 247 Y HA 0.059 4.607 4.550 -0.004 0.000 0.281 247 Y C 1.132 176.538 175.900 -0.823 0.000 1.125 247 Y CA 0.088 57.838 58.100 -0.583 0.000 1.283 247 Y CB 0.428 38.421 38.460 -0.778 0.000 1.042 247 Y HN 0.008 nan 8.280 nan 0.000 0.547 248 F N -2.196 117.788 119.950 0.056 0.000 2.747 248 F HA 0.225 4.749 4.527 -0.004 0.000 0.305 248 F C 0.161 175.971 175.800 0.016 0.000 1.065 248 F CA -0.448 57.567 58.000 0.025 0.000 1.230 248 F CB 0.049 39.085 39.000 0.060 0.000 1.027 248 F HN -0.256 nan 8.300 nan 0.000 0.607 249 L N 1.379 122.695 121.223 0.154 0.000 2.417 249 L HA 0.178 4.516 4.340 -0.004 0.000 0.268 249 L C 0.392 177.214 176.870 -0.080 0.000 1.158 249 L CA -0.336 54.498 54.840 -0.009 0.000 0.819 249 L CB 0.220 42.193 42.059 -0.144 0.000 1.112 249 L HN 0.062 nan 8.230 nan 0.000 0.458 250 E N 1.506 121.613 120.200 -0.155 0.000 2.266 250 E HA 0.331 4.679 4.350 -0.004 0.000 0.277 250 E C -1.455 174.961 176.600 -0.307 0.000 1.018 250 E CA -0.414 55.932 56.400 -0.089 0.000 0.840 250 E CB 1.131 30.813 29.700 -0.029 0.000 1.082 250 E HN 0.332 nan 8.360 nan 0.000 0.395 251 Y N 0.822 121.142 120.300 0.033 0.000 2.524 251 Y HA 0.317 4.865 4.550 -0.003 0.000 0.344 251 Y C -1.880 174.036 175.900 0.027 0.000 1.012 251 Y CA -2.383 55.737 58.100 0.034 0.000 1.068 251 Y CB 0.772 39.254 38.460 0.037 0.000 1.249 251 Y HN 0.426 nan 8.280 nan 0.000 0.468 252 P HA 0.125 nan 4.420 nan 0.000 0.268 252 P C -1.364 175.949 177.300 0.022 0.000 1.205 252 P CA -0.253 62.941 63.100 0.157 0.000 0.771 252 P CB 0.524 32.283 31.700 0.100 0.000 0.858 253 L N 2.868 124.091 121.223 0.000 0.000 2.280 253 L HA 0.344 4.682 4.340 -0.004 0.000 0.287 253 L C -0.223 176.638 176.870 -0.015 0.000 1.023 253 L CA 0.180 54.942 54.840 -0.131 0.000 0.819 253 L CB 1.059 42.923 42.059 -0.324 0.000 1.212 253 L HN 0.263 nan 8.230 nan 0.000 0.420 254 T N 6.997 121.541 114.554 -0.017 0.000 3.162 254 T HA 0.380 4.728 4.350 -0.004 0.000 0.316 254 T C 0.586 175.294 174.700 0.013 0.000 1.182 254 T CA -0.055 62.051 62.100 0.010 0.000 1.015 254 T CB -0.792 68.082 68.868 0.011 0.000 1.089 254 T HN 0.409 nan 8.240 nan 0.000 0.646 255 I N 3.527 124.114 120.570 0.028 0.000 2.574 255 I HA 0.069 4.236 4.170 -0.004 0.000 0.291 255 I C 0.941 177.084 176.117 0.042 0.000 1.131 255 I CA 0.056 61.378 61.300 0.036 0.000 1.352 255 I CB 0.110 38.142 38.000 0.054 0.000 1.431 255 I HN 0.265 nan 8.210 nan 0.000 0.543 256 K N 8.021 128.443 120.400 0.037 0.000 2.322 256 K HA 0.437 4.754 4.320 -0.004 0.000 0.283 256 K C -0.266 176.368 176.600 0.057 0.000 1.042 256 K CA -0.400 55.912 56.287 0.042 0.000 0.958 256 K CB 0.708 33.228 32.500 0.032 0.000 0.984 256 K HN 0.671 nan 8.250 nan 0.000 0.473 257 R N 2.561 123.104 120.500 0.071 0.000 2.690 257 R HA 0.412 4.750 4.340 -0.004 0.000 0.269 257 R C -3.081 173.285 176.300 0.110 0.000 1.037 257 R CA -1.861 54.303 56.100 0.107 0.000 0.877 257 R CB 0.631 31.008 30.300 0.128 0.000 1.255 257 R HN 0.298 nan 8.270 nan 0.000 0.467 258 P HA -0.020 nan 4.420 nan 0.000 0.266 258 P C 0.023 177.332 177.300 0.015 0.000 1.193 258 P CA -0.112 63.018 63.100 0.050 0.000 0.770 258 P CB 0.621 32.320 31.700 -0.002 0.000 0.836 259 E N 2.342 122.520 120.200 -0.035 0.000 2.204 259 E HA -0.209 4.139 4.350 -0.004 0.000 0.195 259 E C 1.575 178.124 176.600 -0.086 0.000 0.990 259 E CA 1.153 57.532 56.400 -0.035 0.000 0.821 259 E CB -0.165 29.512 29.700 -0.039 0.000 0.750 259 E HN 0.502 nan 8.360 nan 0.000 0.477 260 K N -0.249 120.020 120.400 -0.219 0.000 2.281 260 K HA -0.106 4.212 4.320 -0.004 0.000 0.203 260 K C 0.959 177.307 176.600 -0.420 0.000 1.046 260 K CA 0.930 56.977 56.287 -0.400 0.000 0.938 260 K CB -0.010 32.091 32.500 -0.664 0.000 0.737 260 K HN 0.082 nan 8.250 nan 0.000 0.458 261 F N -1.536 118.408 119.950 -0.009 0.000 2.683 261 F HA 0.274 4.799 4.527 -0.004 0.000 0.306 261 F C 1.130 176.933 175.800 0.005 0.000 1.102 261 F CA -0.137 57.858 58.000 -0.007 0.000 1.244 261 F CB 1.886 40.874 39.000 -0.020 0.000 1.029 261 F HN 0.211 nan 8.300 nan 0.000 0.545 262 G N 0.003 108.887 108.800 0.141 0.000 2.336 262 G HA2 0.136 4.094 3.960 -0.004 0.000 0.194 262 G HA3 0.136 4.094 3.960 -0.004 0.000 0.194 262 G C 0.565 175.508 174.900 0.072 0.000 0.999 262 G CA -0.238 44.921 45.100 0.097 0.000 0.669 262 G HN 0.961 nan 8.290 nan 0.000 0.482 263 G N -0.085 108.762 108.800 0.078 0.000 2.829 263 G HA2 0.178 4.136 3.960 -0.004 0.000 0.628 263 G HA3 0.178 4.136 3.960 -0.004 0.000 0.628 263 G C -0.461 174.475 174.900 0.060 0.000 1.412 263 G CA 0.164 45.297 45.100 0.055 0.000 0.864 263 G HN 0.940 nan 8.290 nan 0.000 0.544 264 D N -0.590 119.838 120.400 0.047 0.000 2.571 264 D HA 0.335 4.972 4.640 -0.004 0.000 0.231 264 D C 0.539 176.867 176.300 0.046 0.000 1.133 264 D CA 0.522 54.549 54.000 0.045 0.000 0.862 264 D CB 1.085 41.906 40.800 0.034 0.000 1.179 264 D HN 0.680 nan 8.370 nan 0.000 0.474 265 L N 2.035 123.288 121.223 0.050 0.000 2.362 265 L HA 0.480 4.817 4.340 -0.004 0.000 0.271 265 L C -0.600 176.300 176.870 0.049 0.000 1.002 265 L CA -0.235 54.635 54.840 0.051 0.000 0.818 265 L CB 2.248 44.343 42.059 0.060 0.000 1.298 265 L HN 0.219 nan 8.230 nan 0.000 0.420 266 T N 4.368 118.951 114.554 0.049 0.000 2.815 266 T HA 0.600 4.948 4.350 -0.004 0.000 0.289 266 T C -0.831 173.911 174.700 0.070 0.000 1.000 266 T CA -0.343 61.789 62.100 0.054 0.000 0.958 266 T CB 1.128 70.022 68.868 0.044 0.000 0.944 266 T HN 0.374 nan 8.240 nan 0.000 0.442 267 V N 4.358 124.333 119.914 0.102 0.000 2.398 267 V HA 0.334 4.452 4.120 -0.004 0.000 0.286 267 V C 0.846 177.063 176.094 0.204 0.000 1.026 267 V CA -0.907 61.476 62.300 0.139 0.000 0.868 267 V CB 1.558 33.492 31.823 0.185 0.000 0.982 267 V HN 0.794 nan 8.190 nan 0.000 0.443 268 N N 2.305 121.086 118.700 0.136 0.000 2.412 268 N HA 0.028 4.766 4.740 -0.004 0.000 0.184 268 N C 0.484 176.056 175.510 0.103 0.000 1.101 268 N CA 0.495 53.625 53.050 0.134 0.000 0.881 268 N CB 0.603 39.128 38.487 0.064 0.000 0.969 268 N HN 0.821 nan 8.380 nan 0.000 0.459 269 S N -1.500 114.184 115.700 -0.026 0.000 2.567 269 S HA 0.173 4.641 4.470 -0.004 0.000 0.270 269 S C 0.279 174.460 174.600 -0.698 0.000 1.152 269 S CA -0.881 57.059 58.200 -0.432 0.000 0.835 269 S CB 0.984 64.044 63.200 -0.233 0.000 1.115 269 S HN 0.055 nan 8.310 nan 0.000 0.459 270 Y N 2.116 121.699 120.300 -1.195 0.000 2.181 270 Y HA -0.082 4.466 4.550 -0.003 0.000 0.288 270 Y C 2.284 178.013 175.900 -0.284 0.000 1.146 270 Y CA 2.435 60.127 58.100 -0.679 0.000 1.164 270 Y CB -0.373 37.773 38.460 -0.524 0.000 0.982 270 Y HN 0.812 nan 8.280 nan 0.000 0.515 271 E N 0.591 120.538 120.200 -0.421 0.000 2.097 271 E HA -0.270 4.077 4.350 -0.004 0.000 0.196 271 E C 1.857 178.269 176.600 -0.314 0.000 1.000 271 E CA 1.938 58.122 56.400 -0.359 0.000 0.804 271 E CB -0.724 28.878 29.700 -0.164 0.000 0.740 271 E HN 0.700 nan 8.360 nan 0.000 0.454 272 E N 0.660 120.723 120.200 -0.230 0.000 2.077 272 E HA -0.150 4.198 4.350 -0.004 0.000 0.193 272 E C 2.232 178.754 176.600 -0.129 0.000 0.989 272 E CA 0.898 57.217 56.400 -0.135 0.000 0.800 272 E CB -0.233 29.424 29.700 -0.072 0.000 0.746 272 E HN 0.111 nan 8.360 nan 0.000 0.452 273 L N 1.714 122.840 121.223 -0.161 0.000 2.042 273 L HA -0.212 4.126 4.340 -0.004 0.000 0.210 273 L C 2.194 178.969 176.870 -0.158 0.000 1.076 273 L CA 1.980 56.764 54.840 -0.092 0.000 0.749 273 L CB -0.419 41.633 42.059 -0.013 0.000 0.893 273 L HN 0.067 nan 8.230 nan 0.000 0.432 274 E N -0.778 119.177 120.200 -0.407 0.000 2.058 274 E HA -0.225 4.122 4.350 -0.004 0.000 0.194 274 E C 2.072 178.611 176.600 -0.101 0.000 0.997 274 E CA 1.682 57.882 56.400 -0.333 0.000 0.801 274 E CB -0.118 29.268 29.700 -0.523 0.000 0.746 274 E HN 0.642 nan 8.360 nan 0.000 0.450 275 S N 0.561 116.195 115.700 -0.109 0.000 2.351 275 S HA -0.168 4.300 4.470 -0.004 0.000 0.220 275 S C 1.983 176.571 174.600 -0.021 0.000 1.035 275 S CA 1.239 59.406 58.200 -0.056 0.000 1.031 275 S CB -0.423 62.743 63.200 -0.057 0.000 0.928 275 S HN 0.266 nan 8.310 nan 0.000 0.433 276 L N -0.153 121.068 121.223 -0.004 0.000 2.021 276 L HA -0.192 4.146 4.340 -0.004 0.000 0.215 276 L C 2.311 179.209 176.870 0.046 0.000 1.074 276 L CA 1.676 56.531 54.840 0.024 0.000 0.760 276 L CB -0.480 41.607 42.059 0.047 0.000 0.889 276 L HN 0.271 nan 8.230 nan 0.000 0.433 277 F N 0.529 120.440 119.950 -0.064 0.000 2.163 277 F HA -0.177 4.348 4.527 -0.003 0.000 0.297 277 F C 2.600 178.359 175.800 -0.068 0.000 1.094 277 F CA 1.551 59.514 58.000 -0.062 0.000 1.290 277 F CB -0.128 38.836 39.000 -0.060 0.000 1.017 277 F HN -0.133 nan 8.300 nan 0.000 0.483 278 K N -0.004 120.389 120.400 -0.012 0.000 2.097 278 K HA -0.136 4.182 4.320 -0.004 0.000 0.205 278 K C 0.871 177.388 176.600 -0.138 0.000 1.050 278 K CA 1.404 57.642 56.287 -0.082 0.000 0.938 278 K CB -0.169 32.325 32.500 -0.011 0.000 0.718 278 K HN 0.201 nan 8.250 nan 0.000 0.442 279 N N 1.481 120.115 118.700 -0.109 0.000 2.322 279 N HA 0.013 4.751 4.740 -0.004 0.000 0.216 279 N C -0.690 174.745 175.510 -0.126 0.000 1.144 279 N CA 0.281 53.273 53.050 -0.097 0.000 0.830 279 N CB 0.586 39.039 38.487 -0.058 0.000 1.034 279 N HN 0.153 nan 8.380 nan 0.000 0.484 280 K N -0.110 120.160 120.400 -0.217 0.000 2.971 280 K HA -0.240 4.078 4.320 -0.004 0.000 0.265 280 K C 0.454 176.969 176.600 -0.142 0.000 1.052 280 K CA 0.800 56.938 56.287 -0.249 0.000 0.780 280 K CB -0.918 31.457 32.500 -0.208 0.000 1.214 280 K HN 0.424 nan 8.250 nan 0.000 0.478 281 E N 0.064 120.212 120.200 -0.086 0.000 2.385 281 E HA -0.031 4.316 4.350 -0.004 0.000 0.194 281 E C 0.145 176.753 176.600 0.013 0.000 1.013 281 E CA 0.252 56.638 56.400 -0.023 0.000 0.866 281 E CB 0.222 29.919 29.700 -0.005 0.000 0.832 281 E HN 0.145 nan 8.360 nan 0.000 0.500 282 L N 1.249 122.483 121.223 0.018 0.000 2.305 282 L HA 0.220 4.557 4.340 -0.004 0.000 0.284 282 L C -0.681 176.259 176.870 0.117 0.000 1.013 282 L CA -0.691 54.216 54.840 0.112 0.000 0.819 282 L CB 1.167 43.347 42.059 0.202 0.000 1.227 282 L HN -0.059 nan 8.230 nan 0.000 0.417 283 H N 6.463 125.549 119.070 0.026 0.000 2.610 283 H HA 0.264 4.818 4.556 -0.004 0.000 0.336 283 H C -2.022 173.369 175.328 0.105 0.000 1.087 283 H CA -1.547 54.499 56.048 -0.004 0.000 1.405 283 H CB 1.758 31.451 29.762 -0.115 0.000 1.460 283 H HN 0.502 nan 8.280 nan 0.000 0.538 284 P HA -0.252 nan 4.420 nan 0.000 0.217 284 P C 1.946 179.381 177.300 0.225 0.000 1.158 284 P CA 1.824 65.031 63.100 0.178 0.000 0.887 284 P CB 0.016 31.705 31.700 -0.019 0.000 0.792 285 M N -0.882 118.962 119.600 0.407 0.000 2.149 285 M HA -0.198 4.280 4.480 -0.004 0.000 0.261 285 M C 1.037 177.396 176.300 0.098 0.000 1.064 285 M CA 2.011 57.416 55.300 0.175 0.000 1.102 285 M CB -0.400 32.217 32.600 0.029 0.000 1.369 285 M HN -0.170 nan 8.290 nan 0.000 0.408 286 D N 0.375 120.848 120.400 0.121 0.000 2.194 286 D HA -0.090 4.547 4.640 -0.004 0.000 0.204 286 D C 2.020 178.367 176.300 0.079 0.000 0.964 286 D CA 0.796 54.840 54.000 0.074 0.000 0.846 286 D CB -0.247 40.596 40.800 0.072 0.000 0.962 286 D HN 0.406 nan 8.370 nan 0.000 0.490 287 L N 0.830 122.112 121.223 0.098 0.000 2.027 287 L HA -0.159 4.179 4.340 -0.004 0.000 0.206 287 L C 2.058 178.936 176.870 0.013 0.000 1.074 287 L CA 1.377 56.241 54.840 0.039 0.000 0.745 287 L CB -0.044 41.998 42.059 -0.028 0.000 0.898 287 L HN -0.055 nan 8.230 nan 0.000 0.433 288 K N -0.135 120.280 120.400 0.025 0.000 2.009 288 K HA -0.186 4.132 4.320 -0.004 0.000 0.210 288 K C 1.814 178.426 176.600 0.020 0.000 1.049 288 K CA 1.739 58.036 56.287 0.017 0.000 0.929 288 K CB -0.268 32.249 32.500 0.028 0.000 0.714 288 K HN 0.393 nan 8.250 nan 0.000 0.440 289 N N 0.889 119.605 118.700 0.028 0.000 2.094 289 N HA -0.185 4.553 4.740 -0.004 0.000 0.191 289 N C 1.758 177.280 175.510 0.020 0.000 1.023 289 N CA 1.563 54.628 53.050 0.024 0.000 0.857 289 N CB -0.311 38.194 38.487 0.029 0.000 1.013 289 N HN 0.230 nan 8.380 nan 0.000 0.426 290 A N 0.741 123.574 122.820 0.022 0.000 1.897 290 A HA -0.013 4.305 4.320 -0.004 0.000 0.215 290 A C 2.564 180.151 177.584 0.006 0.000 1.181 290 A CA 1.012 53.057 52.037 0.014 0.000 0.620 290 A CB -0.612 18.398 19.000 0.018 0.000 0.821 290 A HN 0.100 nan 8.150 nan 0.000 0.443 291 V N -0.020 119.899 119.914 0.008 0.000 2.358 291 V HA -0.215 3.903 4.120 -0.004 0.000 0.246 291 V C 3.060 179.162 176.094 0.012 0.000 1.047 291 V CA 1.818 64.124 62.300 0.011 0.000 1.035 291 V CB -1.255 30.575 31.823 0.013 0.000 0.658 291 V HN 0.594 nan 8.190 nan 0.000 0.452 292 A N -0.145 122.681 122.820 0.010 0.000 1.883 292 A HA -0.221 4.097 4.320 -0.004 0.000 0.217 292 A C 2.180 179.770 177.584 0.009 0.000 1.186 292 A CA 1.835 53.878 52.037 0.009 0.000 0.624 292 A CB -0.420 18.586 19.000 0.010 0.000 0.822 292 A HN 0.533 nan 8.150 nan 0.000 0.444 293 E N -0.079 120.126 120.200 0.009 0.000 2.107 293 E HA -0.117 4.230 4.350 -0.004 0.000 0.191 293 E C 1.913 178.518 176.600 0.009 0.000 0.982 293 E CA 0.932 57.337 56.400 0.009 0.000 0.809 293 E CB -0.299 29.406 29.700 0.010 0.000 0.756 293 E HN 0.614 nan 8.360 nan 0.000 0.459 294 E N 0.917 121.121 120.200 0.006 0.000 2.072 294 E HA -0.051 4.297 4.350 -0.004 0.000 0.190 294 E C 2.324 178.940 176.600 0.027 0.000 0.982 294 E CA 0.149 56.553 56.400 0.007 0.000 0.803 294 E CB -0.315 29.378 29.700 -0.013 0.000 0.755 294 E HN 0.227 nan 8.360 nan 0.000 0.453 295 L N 0.720 121.958 121.223 0.027 0.000 2.017 295 L HA -0.170 4.168 4.340 -0.004 0.000 0.208 295 L C 2.410 179.293 176.870 0.022 0.000 1.073 295 L CA 0.989 55.846 54.840 0.028 0.000 0.745 295 L CB -0.217 41.842 42.059 -0.000 0.000 0.894 295 L HN 0.104 nan 8.230 nan 0.000 0.432 296 I N -0.141 120.437 120.570 0.013 0.000 2.208 296 I HA -0.377 3.790 4.170 -0.004 0.000 0.245 296 I C 2.492 178.618 176.117 0.015 0.000 1.097 296 I CA 1.549 62.855 61.300 0.009 0.000 1.363 296 I CB -0.274 37.731 38.000 0.007 0.000 1.051 296 I HN 0.250 nan 8.210 nan 0.000 0.413 297 K N 0.450 120.863 120.400 0.021 0.000 2.057 297 K HA -0.144 4.174 4.320 -0.004 0.000 0.207 297 K C 2.079 178.704 176.600 0.041 0.000 1.049 297 K CA 1.209 57.511 56.287 0.026 0.000 0.931 297 K CB -0.110 32.404 32.500 0.024 0.000 0.714 297 K HN 0.194 nan 8.250 nan 0.000 0.440 298 I N 1.507 122.114 120.570 0.063 0.000 2.127 298 I HA -0.278 3.889 4.170 -0.004 0.000 0.241 298 I C 2.249 178.420 176.117 0.089 0.000 1.075 298 I CA 1.744 63.111 61.300 0.112 0.000 1.334 298 I CB -1.004 37.102 38.000 0.177 0.000 1.040 298 I HN 0.189 nan 8.210 nan 0.000 0.405 299 L N -0.089 121.157 121.223 0.039 0.000 2.313 299 L HA -0.108 4.230 4.340 -0.004 0.000 0.214 299 L C 2.490 179.339 176.870 -0.035 0.000 1.119 299 L CA 0.547 55.366 54.840 -0.034 0.000 0.809 299 L CB -0.641 41.386 42.059 -0.053 0.000 0.933 299 L HN 0.329 nan 8.230 nan 0.000 0.449 300 E N 1.396 121.591 120.200 -0.008 0.000 2.068 300 E HA -0.267 4.081 4.350 -0.004 0.000 0.207 300 E C -0.406 176.186 176.600 -0.013 0.000 1.032 300 E CA 2.334 58.729 56.400 -0.008 0.000 0.839 300 E CB -1.011 28.691 29.700 0.004 0.000 0.758 300 E HN 0.296 nan 8.360 nan 0.000 0.457 301 P HA -0.168 nan 4.420 nan 0.000 0.216 301 P C 1.548 178.833 177.300 -0.025 0.000 1.154 301 P CA 1.588 64.685 63.100 -0.005 0.000 0.865 301 P CB -0.158 31.550 31.700 0.013 0.000 0.789 302 I N -1.240 119.299 120.570 -0.052 0.000 2.202 302 I HA -0.215 3.953 4.170 -0.004 0.000 0.242 302 I C 2.744 178.815 176.117 -0.077 0.000 1.091 302 I CA 1.308 62.555 61.300 -0.089 0.000 1.368 302 I CB -0.491 37.404 38.000 -0.174 0.000 1.058 302 I HN -0.144 nan 8.210 nan 0.000 0.410 303 R N 1.581 122.044 120.500 -0.062 0.000 2.096 303 R HA -0.210 4.127 4.340 -0.004 0.000 0.235 303 R C 2.378 178.661 176.300 -0.028 0.000 1.127 303 R CA 1.577 57.652 56.100 -0.042 0.000 0.968 303 R CB -0.131 30.151 30.300 -0.029 0.000 0.861 303 R HN 0.250 nan 8.270 nan 0.000 0.440 304 K N 0.478 120.864 120.400 -0.023 0.000 2.032 304 K HA -0.224 4.094 4.320 -0.004 0.000 0.209 304 K C 2.209 178.798 176.600 -0.018 0.000 1.048 304 K CA 1.667 57.945 56.287 -0.016 0.000 0.927 304 K CB -0.154 32.339 32.500 -0.010 0.000 0.712 304 K HN 0.077 nan 8.250 nan 0.000 0.441 305 R N 0.543 121.028 120.500 -0.025 0.000 2.081 305 R HA -0.051 4.287 4.340 -0.004 0.000 0.235 305 R C 2.290 178.573 176.300 -0.030 0.000 1.131 305 R CA 1.331 57.415 56.100 -0.027 0.000 0.960 305 R CB -0.178 30.102 30.300 -0.034 0.000 0.856 305 R HN 0.253 nan 8.270 nan 0.000 0.436 306 L N 0.632 121.834 121.223 -0.035 0.000 2.362 306 L HA -0.024 4.314 4.340 -0.004 0.000 0.219 306 L C 0.798 177.667 176.870 -0.002 0.000 1.134 306 L CA 0.397 55.225 54.840 -0.020 0.000 0.807 306 L CB -0.137 41.913 42.059 -0.016 0.000 0.927 306 L HN 0.161 nan 8.230 nan 0.000 0.447 307 L N 0.000 121.218 121.223 -0.009 0.000 2.949 307 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 307 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 307 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 307 L HN 0.000 nan 8.230 nan 0.000 0.502