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 3gmc_1_A DATA FIRST_RESID 11 DATA SEQUENCE TRRAEVAGGG FAGLTAAIAL KQNGWDVRLH EKSSELRAFG AGIYLWHNGL DATA SEQUENCE RVLEGLGALD DVLQGSHTPP TYETWMHNKS VSKETFNGLP WRIMTRSHLH DATA SEQUENCE DALVNRARAL GVDISVNSEA VAADPVGRLT LQTGEVLEAD LIVGADGVGS DATA SEQUENCE KVRDSIGFKQ DRWVSKDGLI RLIVPRMKKE LGHGEWDNTI DMWNFWPRVQ DATA SEQUENCE RILYSPCNEN ELYLGLMAPA ADPRGSSVPI DLEVWVEMFP FLEPCLIEAA DATA SEQUENCE KLKTARYDKY ETTKLDSWTR GKVALVGDAA HAMCPALAQG AGCAMVNAFS DATA SEQUENCE LSQDLEEGSS VEDALVAWET RIRPITDRCQ ALSGDYAANR SLSKGNMFTP DATA SEQUENCE AALEAARYDP LRRVYSWPQ 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.572 174.700 -0.213 0.000 1.109 11 T CA 0.000 62.000 62.100 -0.167 0.000 1.349 11 T CB 0.000 68.807 68.868 -0.101 0.000 0.612 12 R N 2.917 123.174 120.500 -0.405 0.000 2.490 12 R HA 0.642 4.979 4.340 -0.005 0.000 0.280 12 R C 0.076 176.283 176.300 -0.156 0.000 1.077 12 R CA -0.455 55.322 56.100 -0.538 0.000 1.065 12 R CB 0.678 30.064 30.300 -1.524 0.000 1.003 12 R HN 0.403 nan 8.270 nan 0.000 0.470 13 R N 0.785 121.348 120.500 0.106 0.000 2.480 13 R HA 0.513 4.850 4.340 -0.005 0.000 0.306 13 R C -1.188 175.360 176.300 0.413 0.000 0.958 13 R CA -0.356 55.903 56.100 0.266 0.000 0.861 13 R CB 2.244 32.620 30.300 0.127 0.000 1.171 13 R HN 0.695 nan 8.270 nan 0.000 0.445 14 A N 2.390 125.411 122.820 0.336 0.000 2.365 14 A HA 0.566 4.883 4.320 -0.005 0.000 0.318 14 A C -1.009 176.610 177.584 0.058 0.000 1.091 14 A CA -0.740 51.367 52.037 0.116 0.000 0.763 14 A CB 1.341 20.242 19.000 -0.165 0.000 1.248 14 A HN 0.519 nan 8.150 nan 0.000 0.442 15 E N 1.501 121.726 120.200 0.042 0.000 2.155 15 E HA 0.434 4.781 4.350 -0.005 0.000 0.264 15 E C -1.245 175.388 176.600 0.056 0.000 0.886 15 E CA -0.411 56.043 56.400 0.090 0.000 0.752 15 E CB 1.841 31.619 29.700 0.130 0.000 1.133 15 E HN 0.316 nan 8.360 nan 0.000 0.414 16 V N 1.982 121.931 119.914 0.058 0.000 2.370 16 V HA 0.495 4.612 4.120 -0.005 0.000 0.283 16 V C 0.099 176.251 176.094 0.097 0.000 1.023 16 V CA -0.863 61.449 62.300 0.020 0.000 0.857 16 V CB 1.434 33.232 31.823 -0.042 0.000 0.985 16 V HN 0.700 nan 8.190 nan 0.000 0.443 17 A N 4.127 126.984 122.820 0.061 0.000 2.294 17 A HA 0.838 5.155 4.320 -0.005 0.000 0.316 17 A C 0.542 178.142 177.584 0.027 0.000 1.359 17 A CA 0.252 52.328 52.037 0.066 0.000 0.956 17 A CB 0.122 19.131 19.000 0.015 0.000 1.155 17 A HN 1.819 nan 8.150 nan 0.000 0.544 18 G N 0.792 109.616 108.800 0.039 0.000 2.957 18 G HA2 0.394 4.351 3.960 -0.005 0.000 0.636 18 G HA3 0.394 4.351 3.960 -0.005 0.000 0.636 18 G C 0.161 175.065 174.900 0.007 0.000 1.401 18 G CA -0.188 44.918 45.100 0.011 0.000 0.941 18 G HN 1.489 nan 8.290 nan 0.000 0.610 19 G N 0.366 109.173 108.800 0.013 0.000 3.609 19 G HA2 0.624 4.581 3.960 -0.005 0.000 0.280 19 G HA3 0.624 4.581 3.960 -0.005 0.000 0.280 19 G C 0.932 175.857 174.900 0.041 0.000 1.155 19 G CA 1.004 46.118 45.100 0.024 0.000 0.876 19 G HN 1.226 nan 8.290 nan 0.000 0.535 20 G N -0.218 108.565 108.800 -0.027 0.000 2.508 20 G HA2 0.386 4.343 3.960 -0.005 0.000 0.278 20 G HA3 0.386 4.343 3.960 -0.005 0.000 0.278 20 G C 0.656 175.501 174.900 -0.092 0.000 1.389 20 G CA -0.612 44.404 45.100 -0.139 0.000 1.050 20 G HN 0.004 nan 8.290 nan 0.000 0.522 21 F N 0.584 120.593 119.950 0.098 0.000 2.216 21 F HA 0.008 4.532 4.527 -0.005 0.000 0.300 21 F C 2.914 178.735 175.800 0.035 0.000 1.085 21 F CA 1.024 59.062 58.000 0.063 0.000 1.326 21 F CB -0.799 38.243 39.000 0.070 0.000 1.027 21 F HN 0.339 nan 8.300 nan 0.000 0.497 22 A N 0.328 123.255 122.820 0.179 0.000 1.873 22 A HA 0.034 4.351 4.320 -0.005 0.000 0.215 22 A C 2.625 180.238 177.584 0.047 0.000 1.186 22 A CA 1.644 53.743 52.037 0.103 0.000 0.616 22 A CB -1.524 17.503 19.000 0.045 0.000 0.823 22 A HN 0.373 nan 8.150 nan 0.000 0.442 23 G N -0.377 108.432 108.800 0.016 0.000 2.418 23 G HA2 -0.106 3.851 3.960 -0.005 0.000 0.217 23 G HA3 -0.106 3.851 3.960 -0.005 0.000 0.217 23 G C 1.395 176.286 174.900 -0.014 0.000 1.158 23 G CA 1.140 46.232 45.100 -0.013 0.000 0.771 23 G HN 0.318 nan 8.290 nan 0.000 0.545 24 L N 0.993 122.217 121.223 0.002 0.000 2.046 24 L HA -0.009 4.328 4.340 -0.005 0.000 0.208 24 L C 3.111 179.988 176.870 0.010 0.000 1.077 24 L CA 1.868 56.699 54.840 -0.015 0.000 0.747 24 L CB -1.215 40.823 42.059 -0.035 0.000 0.896 24 L HN 0.168 nan 8.230 nan 0.000 0.432 25 T N -0.497 114.090 114.554 0.055 0.000 2.708 25 T HA -0.176 4.171 4.350 -0.005 0.000 0.266 25 T C 1.927 176.654 174.700 0.046 0.000 1.037 25 T CA 1.383 63.530 62.100 0.079 0.000 1.146 25 T CB -0.300 68.643 68.868 0.124 0.000 0.865 25 T HN 0.433 nan 8.240 nan 0.000 0.435 26 A N 1.552 124.371 122.820 -0.002 0.000 1.865 26 A HA 0.075 4.392 4.320 -0.005 0.000 0.217 26 A C 2.657 180.169 177.584 -0.120 0.000 1.191 26 A CA 2.086 54.071 52.037 -0.087 0.000 0.623 26 A CB -1.289 17.636 19.000 -0.124 0.000 0.826 26 A HN 0.512 nan 8.150 nan 0.000 0.444 27 A N 0.020 122.787 122.820 -0.088 0.000 1.873 27 A HA -0.165 4.153 4.320 -0.005 0.000 0.218 27 A C 2.161 179.710 177.584 -0.059 0.000 1.193 27 A CA 1.754 53.739 52.037 -0.085 0.000 0.629 27 A CB -0.762 18.200 19.000 -0.064 0.000 0.826 27 A HN 0.522 nan 8.150 nan 0.000 0.447 28 I N -0.318 120.236 120.570 -0.027 0.000 2.163 28 I HA -0.316 3.851 4.170 -0.005 0.000 0.243 28 I C 3.007 179.132 176.117 0.013 0.000 1.085 28 I CA 1.222 62.523 61.300 0.001 0.000 1.347 28 I CB -0.458 37.555 38.000 0.021 0.000 1.044 28 I HN 0.380 nan 8.210 nan 0.000 0.408 29 A N 0.913 123.740 122.820 0.011 0.000 1.908 29 A HA -0.166 4.152 4.320 -0.005 0.000 0.218 29 A C 2.308 179.834 177.584 -0.096 0.000 1.181 29 A CA 1.496 53.517 52.037 -0.028 0.000 0.627 29 A CB -0.846 18.091 19.000 -0.106 0.000 0.818 29 A HN 0.387 nan 8.150 nan 0.000 0.445 30 L N -1.163 119.963 121.223 -0.161 0.000 2.027 30 L HA -0.166 4.171 4.340 -0.005 0.000 0.206 30 L C 2.596 179.504 176.870 0.063 0.000 1.074 30 L CA 1.749 56.460 54.840 -0.215 0.000 0.745 30 L CB -0.391 41.373 42.059 -0.491 0.000 0.898 30 L HN 0.280 nan 8.230 nan 0.000 0.433 31 K N 0.340 120.764 120.400 0.041 0.000 2.103 31 K HA -0.203 4.114 4.320 -0.005 0.000 0.207 31 K C 2.114 178.766 176.600 0.085 0.000 1.048 31 K CA 1.480 57.817 56.287 0.085 0.000 0.930 31 K CB -0.129 32.394 32.500 0.038 0.000 0.716 31 K HN 0.276 nan 8.250 nan 0.000 0.444 32 Q N -0.286 119.552 119.800 0.064 0.000 2.226 32 Q HA -0.053 4.284 4.340 -0.005 0.000 0.204 32 Q C 0.565 176.610 176.000 0.075 0.000 0.975 32 Q CA 0.933 56.773 55.803 0.062 0.000 0.866 32 Q CB 0.026 28.802 28.738 0.062 0.000 0.915 32 Q HN 0.291 nan 8.270 nan 0.000 0.440 33 N N -0.841 117.930 118.700 0.118 0.000 2.295 33 N HA 0.086 4.823 4.740 -0.005 0.000 0.221 33 N C 0.390 175.985 175.510 0.141 0.000 1.129 33 N CA 0.752 53.887 53.050 0.142 0.000 0.836 33 N CB 1.201 39.803 38.487 0.192 0.000 1.040 33 N HN 0.345 nan 8.380 nan 0.000 0.494 34 G N -0.229 108.640 108.800 0.114 0.000 2.157 34 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.248 34 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.248 34 G C -0.286 174.635 174.900 0.035 0.000 0.979 34 G CA -0.326 44.798 45.100 0.041 0.000 0.650 34 G HN 0.268 nan 8.290 nan 0.000 0.529 35 W N 0.984 122.265 121.300 -0.032 0.000 2.202 35 W HA 0.576 5.234 4.660 -0.004 0.000 0.332 35 W C 0.150 176.653 176.519 -0.028 0.000 1.263 35 W CA -0.212 57.114 57.345 -0.032 0.000 1.223 35 W CB 0.564 30.000 29.460 -0.041 0.000 1.128 35 W HN -0.027 nan 8.180 nan 0.000 0.573 36 D N 1.492 122.023 120.400 0.218 0.000 2.280 36 D HA 0.373 5.010 4.640 -0.005 0.000 0.243 36 D C -0.832 175.564 176.300 0.159 0.000 1.129 36 D CA -0.039 54.038 54.000 0.128 0.000 0.848 36 D CB 1.114 41.956 40.800 0.071 0.000 1.107 36 D HN -0.083 nan 8.370 nan 0.000 0.471 37 V N 3.424 123.394 119.914 0.093 0.000 2.656 37 V HA 0.500 4.617 4.120 -0.005 0.000 0.307 37 V C 0.073 176.161 176.094 -0.010 0.000 1.051 37 V CA -0.933 61.395 62.300 0.046 0.000 0.893 37 V CB 2.407 34.235 31.823 0.008 0.000 0.999 37 V HN 0.340 nan 8.190 nan 0.000 0.426 38 R N 3.538 124.015 120.500 -0.037 0.000 2.480 38 R HA 0.644 4.981 4.340 -0.005 0.000 0.306 38 R C -1.752 174.429 176.300 -0.199 0.000 0.958 38 R CA -0.635 55.388 56.100 -0.128 0.000 0.861 38 R CB 1.952 32.167 30.300 -0.141 0.000 1.171 38 R HN 0.760 nan 8.270 nan 0.000 0.445 39 L N 4.284 125.364 121.223 -0.238 0.000 2.317 39 L HA 0.471 4.808 4.340 -0.005 0.000 0.281 39 L C -0.878 175.805 176.870 -0.312 0.000 1.024 39 L CA -0.682 54.044 54.840 -0.191 0.000 0.810 39 L CB 1.248 43.245 42.059 -0.102 0.000 1.240 39 L HN 0.660 nan 8.230 nan 0.000 0.427 40 H N 3.429 122.490 119.070 -0.015 0.000 2.481 40 H HA 0.339 4.892 4.556 -0.005 0.000 0.333 40 H C -1.148 174.175 175.328 -0.009 0.000 1.066 40 H CA -0.633 55.409 56.048 -0.010 0.000 1.209 40 H CB 2.037 31.794 29.762 -0.009 0.000 1.445 40 H HN 0.444 nan 8.280 nan 0.000 0.488 41 E N 3.059 123.314 120.200 0.091 0.000 2.185 41 E HA 0.129 4.476 4.350 -0.005 0.000 0.261 41 E C 0.746 177.380 176.600 0.057 0.000 0.879 41 E CA -0.813 55.623 56.400 0.059 0.000 0.756 41 E CB 0.945 30.667 29.700 0.038 0.000 1.152 41 E HN 0.660 nan 8.360 nan 0.000 0.416 42 K N 2.283 122.710 120.400 0.045 0.000 2.209 42 K HA -0.010 4.308 4.320 -0.005 0.000 0.204 42 K C 0.877 177.494 176.600 0.028 0.000 1.048 42 K CA 0.599 56.905 56.287 0.032 0.000 0.940 42 K CB 0.028 32.536 32.500 0.014 0.000 0.729 42 K HN 0.259 nan 8.250 nan 0.000 0.451 43 S N 0.691 116.410 115.700 0.033 0.000 2.600 43 S HA 0.028 4.495 4.470 -0.005 0.000 0.265 43 S C 1.015 175.634 174.600 0.032 0.000 1.325 43 S CA -0.216 58.007 58.200 0.037 0.000 1.002 43 S CB 1.076 64.311 63.200 0.059 0.000 0.921 43 S HN 0.485 nan 8.310 nan 0.000 0.554 44 S N 1.140 116.857 115.700 0.029 0.000 2.522 44 S HA 0.114 4.581 4.470 -0.005 0.000 0.227 44 S C 0.241 174.850 174.600 0.016 0.000 0.986 44 S CA 0.203 58.415 58.200 0.020 0.000 0.929 44 S CB -0.587 62.623 63.200 0.017 0.000 0.769 44 S HN 0.836 nan 8.310 nan 0.000 0.529 45 E N 0.251 120.462 120.200 0.019 0.000 2.390 45 E HA 0.491 4.838 4.350 -0.005 0.000 0.277 45 E C -1.443 175.164 176.600 0.011 0.000 0.939 45 E CA -1.112 55.293 56.400 0.009 0.000 0.769 45 E CB 0.918 30.615 29.700 -0.005 0.000 1.251 45 E HN 0.108 nan 8.360 nan 0.000 0.450 46 L N 3.053 124.291 121.223 0.026 0.000 2.325 46 L HA 0.446 4.783 4.340 -0.005 0.000 0.284 46 L C 0.238 177.131 176.870 0.039 0.000 1.089 46 L CA -0.090 54.804 54.840 0.091 0.000 0.836 46 L CB -0.273 41.866 42.059 0.135 0.000 1.184 46 L HN 0.598 nan 8.230 nan 0.000 0.444 47 R N 3.012 123.381 120.500 -0.219 0.000 2.734 47 R HA 0.928 5.265 4.340 -0.005 0.000 0.271 47 R C -1.621 174.061 176.300 -1.031 0.000 1.021 47 R CA -1.009 54.723 56.100 -0.614 0.000 0.893 47 R CB 1.766 31.765 30.300 -0.502 0.000 1.244 47 R HN 0.388 nan 8.270 nan 0.000 0.464 48 A N 1.323 123.513 122.820 -1.050 0.000 2.365 48 A HA 0.798 5.115 4.320 -0.005 0.000 0.318 48 A C -1.389 175.802 177.584 -0.655 0.000 1.091 48 A CA -0.717 50.850 52.037 -0.785 0.000 0.763 48 A CB 0.813 19.439 19.000 -0.623 0.000 1.248 48 A HN 0.474 nan 8.150 nan 0.000 0.442 49 F N 0.205 120.035 119.950 -0.201 0.000 2.557 49 F HA 0.701 5.225 4.527 -0.005 0.000 0.336 49 F C 1.315 177.076 175.800 -0.065 0.000 1.058 49 F CA 0.330 58.262 58.000 -0.113 0.000 0.988 49 F CB 2.137 41.079 39.000 -0.095 0.000 1.275 49 F HN 1.014 nan 8.300 nan 0.000 0.488 50 G N -0.289 108.601 108.800 0.149 0.000 2.192 50 G HA2 0.213 4.170 3.960 -0.005 0.000 0.193 50 G HA3 0.213 4.170 3.960 -0.005 0.000 0.193 50 G C 0.713 175.596 174.900 -0.029 0.000 0.999 50 G CA 0.298 45.444 45.100 0.077 0.000 0.659 50 G HN 1.734 nan 8.290 nan 0.000 0.503 51 A N -1.789 120.993 122.820 -0.063 0.000 1.315 51 A HA 0.209 4.526 4.320 -0.005 0.000 0.333 51 A C 2.275 179.628 177.584 -0.386 0.000 1.730 51 A CA 2.809 54.752 52.037 -0.156 0.000 1.091 51 A CB -1.460 17.512 19.000 -0.046 0.000 1.471 51 A HN 2.552 nan 8.150 nan 0.000 0.722 52 G N -1.564 106.671 108.800 -0.941 0.000 2.714 52 G HA2 0.724 4.682 3.960 -0.005 0.000 0.292 52 G HA3 0.724 4.682 3.960 -0.005 0.000 0.292 52 G C -0.771 173.619 174.900 -0.851 0.000 1.308 52 G CA 0.141 44.488 45.100 -1.255 0.000 0.964 52 G HN 1.669 nan 8.290 nan 0.000 0.484 53 I N -1.111 119.216 120.570 -0.404 0.000 2.842 53 I HA 0.469 4.637 4.170 -0.005 0.000 0.297 53 I C -1.729 174.415 176.117 0.045 0.000 1.380 53 I CA -1.073 60.205 61.300 -0.036 0.000 1.018 53 I CB 2.159 40.121 38.000 -0.063 0.000 1.311 53 I HN 0.557 nan 8.210 nan 0.000 0.439 54 Y N 6.310 126.630 120.300 0.034 0.000 2.342 54 Y HA 0.613 5.160 4.550 -0.005 0.000 0.334 54 Y C -0.621 175.230 175.900 -0.081 0.000 1.067 54 Y CA -0.687 57.397 58.100 -0.026 0.000 1.128 54 Y CB 1.728 40.218 38.460 0.051 0.000 1.200 54 Y HN 0.329 nan 8.280 nan 0.000 0.464 55 L N 3.060 124.229 121.223 -0.091 0.000 2.381 55 L HA 0.529 4.866 4.340 -0.005 0.000 0.268 55 L C -1.402 175.384 176.870 -0.140 0.000 0.997 55 L CA -0.973 53.845 54.840 -0.037 0.000 0.818 55 L CB 1.239 43.251 42.059 -0.078 0.000 1.310 55 L HN 0.614 nan 8.230 nan 0.000 0.416 56 W N 0.537 121.889 121.300 0.088 0.000 3.075 56 W HA 0.383 5.039 4.660 -0.005 0.000 0.334 56 W C 1.550 178.108 176.519 0.065 0.000 1.288 56 W CA -0.261 57.142 57.345 0.098 0.000 1.095 56 W CB 0.062 29.549 29.460 0.045 0.000 1.564 56 W HN 0.749 nan 8.180 nan 0.000 0.629 57 H N 1.324 120.553 119.070 0.265 0.000 2.325 57 H HA -0.307 4.246 4.556 -0.005 0.000 0.293 57 H C 1.918 177.314 175.328 0.114 0.000 1.106 57 H CA 3.045 59.170 56.048 0.129 0.000 1.247 57 H CB -0.130 29.701 29.762 0.114 0.000 1.359 57 H HN 0.393 nan 8.280 nan 0.000 0.488 58 N N 0.116 118.850 118.700 0.058 0.000 2.104 58 N HA -0.106 4.631 4.740 -0.005 0.000 0.190 58 N C 2.301 177.768 175.510 -0.070 0.000 1.024 58 N CA 1.722 54.739 53.050 -0.054 0.000 0.853 58 N CB -1.399 37.179 38.487 0.151 0.000 1.008 58 N HN 0.529 nan 8.380 nan 0.000 0.424 59 G N 1.043 109.864 108.800 0.034 0.000 2.403 59 G HA2 -0.022 3.935 3.960 -0.005 0.000 0.216 59 G HA3 -0.022 3.935 3.960 -0.005 0.000 0.216 59 G C 1.817 176.670 174.900 -0.078 0.000 1.154 59 G CA 0.335 45.434 45.100 -0.001 0.000 0.784 59 G HN 0.291 nan 8.290 nan 0.000 0.538 60 L N -0.128 121.049 121.223 -0.078 0.000 2.141 60 L HA 0.005 4.342 4.340 -0.005 0.000 0.209 60 L C 3.121 179.893 176.870 -0.162 0.000 1.094 60 L CA 0.599 55.376 54.840 -0.105 0.000 0.763 60 L CB -0.262 41.756 42.059 -0.068 0.000 0.908 60 L HN 0.116 nan 8.230 nan 0.000 0.437 61 R N -0.405 119.947 120.500 -0.247 0.000 2.090 61 R HA -0.079 4.258 4.340 -0.005 0.000 0.228 61 R C 2.251 178.342 176.300 -0.347 0.000 1.110 61 R CA 1.019 56.940 56.100 -0.298 0.000 0.973 61 R CB -0.509 29.541 30.300 -0.416 0.000 0.869 61 R HN 0.232 nan 8.270 nan 0.000 0.440 62 V N 1.939 121.644 119.914 -0.348 0.000 2.295 62 V HA -0.237 3.880 4.120 -0.005 0.000 0.246 62 V C 2.488 178.389 176.094 -0.322 0.000 1.049 62 V CA 1.609 63.633 62.300 -0.460 0.000 1.024 62 V CB -0.483 31.197 31.823 -0.239 0.000 0.648 62 V HN 0.252 nan 8.190 nan 0.000 0.447 63 L N -0.214 120.892 121.223 -0.195 0.000 2.079 63 L HA -0.239 4.098 4.340 -0.005 0.000 0.210 63 L C 2.599 179.393 176.870 -0.126 0.000 1.081 63 L CA 2.029 56.789 54.840 -0.132 0.000 0.752 63 L CB -0.567 41.425 42.059 -0.112 0.000 0.896 63 L HN 0.456 nan 8.230 nan 0.000 0.433 64 E N 0.278 120.387 120.200 -0.151 0.000 2.051 64 E HA -0.188 4.159 4.350 -0.005 0.000 0.192 64 E C 2.158 178.692 176.600 -0.111 0.000 0.991 64 E CA 1.161 57.493 56.400 -0.114 0.000 0.799 64 E CB -0.174 29.459 29.700 -0.111 0.000 0.748 64 E HN 0.461 nan 8.360 nan 0.000 0.449 65 G N 0.649 109.321 108.800 -0.214 0.000 2.471 65 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.219 65 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.219 65 G C 1.418 176.342 174.900 0.041 0.000 1.125 65 G CA 0.309 45.318 45.100 -0.152 0.000 0.775 65 G HN 0.205 nan 8.290 nan 0.000 0.548 66 L N -0.081 121.130 121.223 -0.019 0.000 2.567 66 L HA 0.258 4.595 4.340 -0.005 0.000 0.225 66 L C 1.904 178.787 176.870 0.022 0.000 1.119 66 L CA 0.364 55.238 54.840 0.057 0.000 0.871 66 L CB 0.005 42.081 42.059 0.029 0.000 1.036 66 L HN 0.315 nan 8.230 nan 0.000 0.459 67 G N 0.769 109.566 108.800 -0.005 0.000 2.198 67 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.257 67 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.257 67 G C 0.482 175.366 174.900 -0.027 0.000 1.042 67 G CA 0.337 45.430 45.100 -0.011 0.000 0.791 67 G HN 0.483 nan 8.290 nan 0.000 0.502 68 A N -1.183 121.611 122.820 -0.043 0.000 2.603 68 A HA 0.644 4.961 4.320 -0.005 0.000 0.277 68 A C 1.686 179.227 177.584 -0.072 0.000 1.158 68 A CA 1.019 53.020 52.037 -0.059 0.000 0.962 68 A CB 0.121 19.084 19.000 -0.062 0.000 1.189 68 A HN 1.122 nan 8.150 nan 0.000 0.552 69 L N 0.076 121.260 121.223 -0.065 0.000 2.072 69 L HA -0.056 4.281 4.340 -0.005 0.000 0.205 69 L C 1.594 178.431 176.870 -0.055 0.000 1.079 69 L CA 2.426 57.226 54.840 -0.066 0.000 0.752 69 L CB -0.362 41.660 42.059 -0.062 0.000 0.906 69 L HN 0.366 nan 8.230 nan 0.000 0.436 70 D N -0.112 120.261 120.400 -0.045 0.000 2.123 70 D HA -0.208 4.429 4.640 -0.005 0.000 0.196 70 D C 1.697 177.976 176.300 -0.036 0.000 0.992 70 D CA 1.619 55.599 54.000 -0.035 0.000 0.833 70 D CB -0.327 40.456 40.800 -0.028 0.000 0.954 70 D HN 0.433 nan 8.370 nan 0.000 0.455 71 D N 0.117 120.482 120.400 -0.058 0.000 2.264 71 D HA -0.065 4.572 4.640 -0.005 0.000 0.208 71 D C 2.205 178.436 176.300 -0.116 0.000 0.966 71 D CA 0.231 54.181 54.000 -0.083 0.000 0.864 71 D CB 0.252 40.982 40.800 -0.117 0.000 0.933 71 D HN 0.102 nan 8.370 nan 0.000 0.499 72 V N 0.653 120.508 119.914 -0.097 0.000 2.379 72 V HA -0.154 3.963 4.120 -0.005 0.000 0.243 72 V C 2.405 178.563 176.094 0.106 0.000 1.035 72 V CA 0.686 62.953 62.300 -0.054 0.000 1.035 72 V CB -0.197 31.576 31.823 -0.083 0.000 0.673 72 V HN 0.104 nan 8.190 nan 0.000 0.457 73 L N -0.028 121.203 121.223 0.013 0.000 2.042 73 L HA -0.095 4.242 4.340 -0.005 0.000 0.210 73 L C 1.549 178.424 176.870 0.009 0.000 1.076 73 L CA 1.350 56.181 54.840 -0.015 0.000 0.749 73 L CB -0.885 41.148 42.059 -0.042 0.000 0.893 73 L HN 0.393 nan 8.230 nan 0.000 0.432 74 Q N -0.012 119.811 119.800 0.038 0.000 2.263 74 Q HA 0.393 4.730 4.340 -0.005 0.000 0.270 74 Q C 0.908 176.956 176.000 0.081 0.000 1.104 74 Q CA 0.810 56.633 55.803 0.034 0.000 0.909 74 Q CB -0.095 28.661 28.738 0.030 0.000 1.214 74 Q HN 0.427 nan 8.270 nan 0.000 0.400 75 G N 2.590 111.363 108.800 -0.046 0.000 2.176 75 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.232 75 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.232 75 G C 0.041 174.671 174.900 -0.450 0.000 0.986 75 G CA 0.261 45.231 45.100 -0.216 0.000 0.643 75 G HN 1.037 nan 8.290 nan 0.000 0.522 76 S N -1.204 114.343 115.700 -0.256 0.000 2.786 76 S HA 0.826 5.293 4.470 -0.005 0.000 0.307 76 S C -0.615 173.898 174.600 -0.145 0.000 1.121 76 S CA -0.152 57.900 58.200 -0.246 0.000 0.975 76 S CB 2.453 65.566 63.200 -0.145 0.000 1.220 76 S HN 1.147 nan 8.310 nan 0.000 0.550 77 H N -1.076 117.806 119.070 -0.312 0.000 2.806 77 H HA 0.593 5.147 4.556 -0.005 0.000 0.367 77 H C -1.470 173.575 175.328 -0.472 0.000 1.136 77 H CA -0.204 55.644 56.048 -0.335 0.000 1.178 77 H CB 2.118 31.696 29.762 -0.307 0.000 1.718 77 H HN 0.650 nan 8.280 nan 0.000 0.540 78 T N 7.371 121.287 114.554 -1.064 0.000 2.912 78 T HA 0.303 4.650 4.350 -0.005 0.000 0.326 78 T C -2.643 171.284 174.700 -1.288 0.000 1.080 78 T CA -1.206 60.181 62.100 -1.190 0.000 1.000 78 T CB 1.014 69.372 68.868 -0.850 0.000 1.008 78 T HN 0.455 nan 8.240 nan 0.000 0.473 79 P HA 0.148 nan 4.420 nan 0.000 0.268 79 P C -1.880 175.299 177.300 -0.202 0.000 1.208 79 P CA -1.177 61.641 63.100 -0.469 0.000 0.777 79 P CB 0.324 31.979 31.700 -0.075 0.000 0.875 80 P HA -0.078 nan 4.420 nan 0.000 0.218 80 P C 0.314 177.680 177.300 0.110 0.000 1.149 80 P CA 1.602 64.710 63.100 0.012 0.000 0.817 80 P CB 0.296 32.007 31.700 0.018 0.000 0.785 81 T N -3.497 111.170 114.554 0.187 0.000 2.802 81 T HA 0.366 4.713 4.350 -0.005 0.000 0.311 81 T C -2.251 172.642 174.700 0.322 0.000 1.405 81 T CA -0.632 61.594 62.100 0.211 0.000 1.016 81 T CB 0.486 69.405 68.868 0.084 0.000 1.352 81 T HN -0.318 nan 8.240 nan 0.000 0.498 82 Y N 2.558 122.876 120.300 0.031 0.000 2.491 82 Y HA 0.602 5.149 4.550 -0.005 0.000 0.334 82 Y C 0.009 175.938 175.900 0.048 0.000 0.969 82 Y CA -0.925 57.205 58.100 0.049 0.000 1.241 82 Y CB 0.697 39.035 38.460 -0.202 0.000 1.105 82 Y HN 0.702 nan 8.280 nan 0.000 0.503 83 E N 3.494 123.824 120.200 0.216 0.000 2.202 83 E HA 0.527 4.874 4.350 -0.005 0.000 0.272 83 E C -1.134 175.595 176.600 0.215 0.000 0.951 83 E CA -0.616 55.905 56.400 0.201 0.000 0.813 83 E CB 1.228 30.992 29.700 0.107 0.000 1.151 83 E HN 0.578 nan 8.360 nan 0.000 0.398 84 T N 3.489 118.230 114.554 0.312 0.000 2.841 84 T HA 0.409 4.756 4.350 -0.005 0.000 0.283 84 T C -1.409 173.588 174.700 0.495 0.000 1.000 84 T CA -0.606 61.711 62.100 0.360 0.000 0.977 84 T CB 0.431 69.517 68.868 0.363 0.000 0.979 84 T HN 0.343 nan 8.240 nan 0.000 0.446 85 W N 2.538 123.965 121.300 0.213 0.000 2.761 85 W HA 0.758 5.414 4.660 -0.006 0.000 0.340 85 W C -0.362 176.259 176.519 0.171 0.000 1.072 85 W CA -1.545 55.889 57.345 0.149 0.000 1.215 85 W CB 1.526 31.062 29.460 0.128 0.000 1.420 85 W HN 0.422 nan 8.180 nan 0.000 0.519 86 M N 2.122 121.899 119.600 0.296 0.000 2.106 86 M HA 0.330 4.807 4.480 -0.005 0.000 0.288 86 M C -0.460 175.901 176.300 0.102 0.000 0.941 86 M CA -0.250 55.107 55.300 0.095 0.000 0.934 86 M CB 0.153 32.759 32.600 0.011 0.000 1.551 86 M HN 0.650 nan 8.290 nan 0.000 0.437 87 H N 3.701 122.907 119.070 0.226 0.000 2.713 87 H HA -0.193 4.360 4.556 -0.005 0.000 0.311 87 H C 0.006 175.395 175.328 0.101 0.000 1.175 87 H CA 0.774 56.928 56.048 0.177 0.000 1.143 87 H CB -1.373 28.489 29.762 0.168 0.000 1.434 87 H HN 0.952 nan 8.280 nan 0.000 0.418 88 N N -1.967 116.853 118.700 0.201 0.000 2.909 88 N HA -0.178 4.559 4.740 -0.005 0.000 0.242 88 N C -0.036 175.169 175.510 -0.508 0.000 0.975 88 N CA 1.327 54.292 53.050 -0.141 0.000 0.921 88 N CB -0.361 38.079 38.487 -0.078 0.000 1.112 88 N HN 0.470 nan 8.380 nan 0.000 0.581 89 K N 1.729 121.979 120.400 -0.250 0.000 2.213 89 K HA 0.291 4.608 4.320 -0.005 0.000 0.270 89 K C -0.414 176.031 176.600 -0.257 0.000 1.002 89 K CA -0.136 55.988 56.287 -0.271 0.000 0.868 89 K CB 1.381 33.836 32.500 -0.076 0.000 1.093 89 K HN 0.043 nan 8.250 nan 0.000 0.454 90 S N 3.014 118.499 115.700 -0.358 0.000 2.498 90 S HA 0.073 4.541 4.470 -0.005 0.000 0.281 90 S C 1.068 175.703 174.600 0.059 0.000 1.265 90 S CA -0.388 57.786 58.200 -0.043 0.000 1.071 90 S CB -0.028 63.164 63.200 -0.014 0.000 0.894 90 S HN 0.417 nan 8.310 nan 0.000 0.491 91 V N 2.428 122.432 119.914 0.150 0.000 3.643 91 V HA 0.467 4.584 4.120 -0.005 0.000 0.280 91 V C 0.233 176.386 176.094 0.098 0.000 1.351 91 V CA 0.438 62.796 62.300 0.096 0.000 1.073 91 V CB -0.791 31.081 31.823 0.082 0.000 0.863 91 V HN 0.886 nan 8.190 nan 0.000 0.436 92 S N -0.728 115.058 115.700 0.143 0.000 2.614 92 S HA 0.569 5.036 4.470 -0.005 0.000 0.280 92 S C -1.416 173.272 174.600 0.147 0.000 1.111 92 S CA -0.912 57.361 58.200 0.121 0.000 0.847 92 S CB 1.603 64.871 63.200 0.113 0.000 1.079 92 S HN 0.343 nan 8.310 nan 0.000 0.452 93 K N 1.208 121.663 120.400 0.092 0.000 2.578 93 K HA 0.491 4.808 4.320 -0.005 0.000 0.250 93 K C -1.370 175.223 176.600 -0.013 0.000 0.955 93 K CA -0.420 55.910 56.287 0.071 0.000 0.825 93 K CB 2.102 34.634 32.500 0.053 0.000 1.151 93 K HN 0.724 nan 8.250 nan 0.000 0.432 94 E N 0.816 120.957 120.200 -0.097 0.000 2.238 94 E HA 0.225 4.572 4.350 -0.005 0.000 0.267 94 E C 0.094 176.251 176.600 -0.737 0.000 0.887 94 E CA -0.635 55.552 56.400 -0.355 0.000 0.769 94 E CB 1.874 31.352 29.700 -0.369 0.000 1.187 94 E HN 0.617 nan 8.360 nan 0.000 0.416 95 T N -1.230 112.907 114.554 -0.695 0.000 3.091 95 T HA 0.153 4.500 4.350 -0.005 0.000 0.277 95 T C 0.264 174.673 174.700 -0.485 0.000 0.996 95 T CA -0.451 61.288 62.100 -0.602 0.000 0.897 95 T CB -0.332 68.448 68.868 -0.146 0.000 1.109 95 T HN 0.492 nan 8.240 nan 0.000 0.534 96 F N 1.675 121.597 119.950 -0.047 0.000 3.100 96 F HA -0.242 4.282 4.527 -0.005 0.000 0.284 96 F C 0.377 176.201 175.800 0.040 0.000 0.875 96 F CA 0.156 58.140 58.000 -0.028 0.000 1.039 96 F CB -3.328 35.618 39.000 -0.089 0.000 1.111 96 F HN 0.440 nan 8.300 nan 0.000 0.575 97 N N -1.274 117.516 118.700 0.149 0.000 2.725 97 N HA -0.004 4.733 4.740 -0.005 0.000 0.251 97 N C 1.111 176.764 175.510 0.239 0.000 1.031 97 N CA 1.384 54.541 53.050 0.177 0.000 0.720 97 N CB -1.196 37.406 38.487 0.192 0.000 0.930 97 N HN 1.329 nan 8.380 nan 0.000 0.543 98 G N -1.656 107.231 108.800 0.145 0.000 2.179 98 G HA2 -0.339 3.619 3.960 -0.005 0.000 0.260 98 G HA3 -0.339 3.619 3.960 -0.005 0.000 0.260 98 G C 0.154 174.783 174.900 -0.452 0.000 0.977 98 G CA 0.148 45.247 45.100 -0.001 0.000 0.641 98 G HN 0.531 nan 8.290 nan 0.000 0.533 99 L N 2.169 123.281 121.223 -0.186 0.000 2.615 99 L HA 0.319 4.656 4.340 -0.005 0.000 0.271 99 L C -1.668 175.081 176.870 -0.200 0.000 1.183 99 L CA -0.724 53.895 54.840 -0.368 0.000 0.933 99 L CB -0.103 41.985 42.059 0.047 0.000 1.199 99 L HN -0.020 nan 8.230 nan 0.000 0.487 100 P HA 0.092 nan 4.420 nan 0.000 0.268 100 P C -0.961 176.468 177.300 0.216 0.000 1.204 100 P CA 0.273 63.324 63.100 -0.082 0.000 0.768 100 P CB 0.345 31.968 31.700 -0.128 0.000 0.842 101 W N 2.253 123.460 121.300 -0.155 0.000 3.042 101 W HA 0.791 5.447 4.660 -0.006 0.000 0.342 101 W C -1.574 174.764 176.519 -0.301 0.000 1.240 101 W CA -1.040 56.131 57.345 -0.290 0.000 1.166 101 W CB 1.050 30.195 29.460 -0.524 0.000 1.469 101 W HN 0.204 nan 8.180 nan 0.000 0.579 102 R N 0.938 121.231 120.500 -0.345 0.000 2.629 102 R HA 0.675 5.012 4.340 -0.005 0.000 0.266 102 R C -1.769 174.260 176.300 -0.452 0.000 1.051 102 R CA -0.505 55.310 56.100 -0.475 0.000 0.895 102 R CB 1.694 31.813 30.300 -0.302 0.000 1.246 102 R HN 0.556 nan 8.270 nan 0.000 0.459 103 I N 4.762 125.038 120.570 -0.490 0.000 2.509 103 I HA 0.631 4.798 4.170 -0.005 0.000 0.293 103 I C -0.179 175.758 176.117 -0.300 0.000 1.020 103 I CA -0.884 60.128 61.300 -0.480 0.000 1.088 103 I CB 1.805 39.465 38.000 -0.567 0.000 1.267 103 I HN 0.641 nan 8.210 nan 0.000 0.430 104 M N 2.726 122.174 119.600 -0.253 0.000 2.773 104 M HA 0.452 4.930 4.480 -0.005 0.000 0.270 104 M C -0.833 175.349 176.300 -0.196 0.000 1.238 104 M CA -0.745 54.435 55.300 -0.201 0.000 0.832 104 M CB 2.093 34.639 32.600 -0.089 0.000 1.672 104 M HN 0.508 nan 8.290 nan 0.000 0.480 105 T N -0.987 113.473 114.554 -0.157 0.000 2.899 105 T HA 0.406 4.753 4.350 -0.005 0.000 0.295 105 T C 0.924 175.584 174.700 -0.067 0.000 1.033 105 T CA -0.566 61.441 62.100 -0.154 0.000 1.084 105 T CB 1.317 70.120 68.868 -0.109 0.000 0.979 105 T HN 0.780 nan 8.240 nan 0.000 0.532 106 R N 1.203 121.657 120.500 -0.075 0.000 2.105 106 R HA -0.100 4.237 4.340 -0.005 0.000 0.239 106 R C 2.853 179.244 176.300 0.153 0.000 1.135 106 R CA 1.717 57.868 56.100 0.086 0.000 0.967 106 R CB -0.883 29.469 30.300 0.087 0.000 0.861 106 R HN 0.917 nan 8.270 nan 0.000 0.442 107 S N -0.234 115.490 115.700 0.040 0.000 2.423 107 S HA -0.175 4.292 4.470 -0.005 0.000 0.231 107 S C 1.851 176.514 174.600 0.105 0.000 1.014 107 S CA 1.294 59.523 58.200 0.048 0.000 0.965 107 S CB -0.384 62.794 63.200 -0.037 0.000 0.785 107 S HN 0.453 nan 8.310 nan 0.000 0.495 108 H N 1.145 120.211 119.070 -0.007 0.000 2.389 108 H HA 0.133 4.686 4.556 -0.005 0.000 0.299 108 H C 1.885 177.211 175.328 -0.003 0.000 1.081 108 H CA 1.604 57.638 56.048 -0.024 0.000 1.345 108 H CB -0.388 29.334 29.762 -0.067 0.000 1.393 108 H HN 0.382 nan 8.280 nan 0.000 0.520 109 L N -0.436 120.808 121.223 0.035 0.000 2.095 109 L HA -0.089 4.249 4.340 -0.005 0.000 0.204 109 L C 2.344 179.280 176.870 0.110 0.000 1.080 109 L CA 1.845 56.663 54.840 -0.036 0.000 0.759 109 L CB -1.029 40.935 42.059 -0.158 0.000 0.914 109 L HN 0.428 nan 8.230 nan 0.000 0.439 110 H N -0.454 118.747 119.070 0.218 0.000 2.353 110 H HA -0.160 4.393 4.556 -0.004 0.000 0.300 110 H C 1.504 176.851 175.328 0.032 0.000 1.090 110 H CA 1.978 58.153 56.048 0.210 0.000 1.327 110 H CB 0.229 30.046 29.762 0.091 0.000 1.383 110 H HN 0.397 nan 8.280 nan 0.000 0.508 111 D N 0.392 120.813 120.400 0.035 0.000 2.117 111 D HA -0.105 4.532 4.640 -0.005 0.000 0.197 111 D C 2.254 178.482 176.300 -0.120 0.000 0.987 111 D CA 1.141 55.108 54.000 -0.056 0.000 0.829 111 D CB -0.496 40.273 40.800 -0.051 0.000 0.961 111 D HN 0.447 nan 8.370 nan 0.000 0.460 112 A N 0.566 123.291 122.820 -0.160 0.000 1.908 112 A HA -0.158 4.159 4.320 -0.005 0.000 0.218 112 A C 2.093 179.606 177.584 -0.118 0.000 1.181 112 A CA 1.031 52.971 52.037 -0.162 0.000 0.627 112 A CB -0.565 18.310 19.000 -0.208 0.000 0.818 112 A HN 0.137 nan 8.150 nan 0.000 0.445 113 L N -0.617 120.539 121.223 -0.112 0.000 2.056 113 L HA -0.080 4.257 4.340 -0.005 0.000 0.207 113 L C 2.595 179.383 176.870 -0.136 0.000 1.078 113 L CA 1.261 56.040 54.840 -0.101 0.000 0.749 113 L CB -0.895 41.125 42.059 -0.066 0.000 0.901 113 L HN 0.205 nan 8.230 nan 0.000 0.433 114 V N -0.017 119.777 119.914 -0.200 0.000 2.358 114 V HA -0.240 3.877 4.120 -0.005 0.000 0.246 114 V C 2.292 178.325 176.094 -0.102 0.000 1.047 114 V CA 1.432 63.629 62.300 -0.172 0.000 1.035 114 V CB -0.584 31.125 31.823 -0.190 0.000 0.658 114 V HN 0.484 nan 8.190 nan 0.000 0.452 115 N N 0.339 118.985 118.700 -0.090 0.000 2.120 115 N HA -0.185 4.552 4.740 -0.005 0.000 0.188 115 N C 1.990 177.467 175.510 -0.056 0.000 1.024 115 N CA 1.383 54.393 53.050 -0.066 0.000 0.852 115 N CB -0.433 38.015 38.487 -0.065 0.000 1.003 115 N HN 0.330 nan 8.380 nan 0.000 0.424 116 R N 1.423 121.887 120.500 -0.060 0.000 2.075 116 R HA 0.083 4.420 4.340 -0.005 0.000 0.232 116 R C 1.970 178.249 176.300 -0.036 0.000 1.126 116 R CA 1.550 57.624 56.100 -0.043 0.000 0.963 116 R CB -0.905 29.371 30.300 -0.041 0.000 0.858 116 R HN 0.170 nan 8.270 nan 0.000 0.435 117 A N 0.472 123.263 122.820 -0.048 0.000 1.908 117 A HA -0.157 4.160 4.320 -0.005 0.000 0.218 117 A C 2.246 179.807 177.584 -0.038 0.000 1.181 117 A CA 1.724 53.735 52.037 -0.043 0.000 0.627 117 A CB -0.458 18.505 19.000 -0.061 0.000 0.818 117 A HN 0.386 nan 8.150 nan 0.000 0.445 118 R N -0.839 119.635 120.500 -0.042 0.000 2.090 118 R HA 0.029 4.366 4.340 -0.005 0.000 0.228 118 R C 2.380 178.664 176.300 -0.026 0.000 1.110 118 R CA 1.016 57.095 56.100 -0.035 0.000 0.973 118 R CB -0.368 29.910 30.300 -0.037 0.000 0.869 118 R HN 0.494 nan 8.270 nan 0.000 0.440 119 A N 0.476 123.281 122.820 -0.026 0.000 2.067 119 A HA -0.099 4.218 4.320 -0.005 0.000 0.219 119 A C 1.763 179.339 177.584 -0.012 0.000 1.158 119 A CA 0.994 53.020 52.037 -0.019 0.000 0.661 119 A CB -0.093 18.895 19.000 -0.020 0.000 0.801 119 A HN 0.122 nan 8.150 nan 0.000 0.452 120 L N -1.655 119.561 121.223 -0.012 0.000 2.446 120 L HA 0.265 4.602 4.340 -0.005 0.000 0.219 120 L C 1.644 178.513 176.870 -0.002 0.000 1.116 120 L CA 1.263 56.101 54.840 -0.003 0.000 0.844 120 L CB -0.313 41.746 42.059 0.000 0.000 0.970 120 L HN 0.650 nan 8.230 nan 0.000 0.457 121 G N -0.794 108.000 108.800 -0.009 0.000 2.130 121 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.216 121 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.216 121 G C 0.220 175.113 174.900 -0.011 0.000 0.999 121 G CA 0.124 45.219 45.100 -0.009 0.000 0.686 121 G HN 0.084 nan 8.290 nan 0.000 0.515 122 V N 1.097 121.000 119.914 -0.018 0.000 2.572 122 V HA 0.320 4.437 4.120 -0.005 0.000 0.291 122 V C 0.699 176.770 176.094 -0.040 0.000 1.039 122 V CA 0.221 62.506 62.300 -0.026 0.000 1.055 122 V CB 1.519 33.321 31.823 -0.035 0.000 0.969 122 V HN 0.431 nan 8.190 nan 0.000 0.482 123 D N 5.328 125.700 120.400 -0.047 0.000 2.336 123 D HA 0.283 4.920 4.640 -0.005 0.000 0.249 123 D C -0.338 175.902 176.300 -0.101 0.000 1.213 123 D CA 0.016 53.978 54.000 -0.063 0.000 0.870 123 D CB 0.397 41.162 40.800 -0.059 0.000 1.076 123 D HN 0.407 nan 8.370 nan 0.000 0.483 124 I N 3.016 123.534 120.570 -0.088 0.000 2.330 124 I HA 0.199 4.366 4.170 -0.005 0.000 0.289 124 I C -0.101 175.960 176.117 -0.092 0.000 1.001 124 I CA -0.646 60.595 61.300 -0.099 0.000 1.193 124 I CB 1.596 39.556 38.000 -0.067 0.000 1.345 124 I HN 0.199 nan 8.210 nan 0.000 0.461 125 S N 5.837 121.460 115.700 -0.129 0.000 2.433 125 S HA 0.487 4.954 4.470 -0.005 0.000 0.310 125 S C 0.032 174.626 174.600 -0.009 0.000 1.097 125 S CA -0.749 57.411 58.200 -0.067 0.000 1.103 125 S CB 1.564 64.719 63.200 -0.075 0.000 0.992 125 S HN 0.440 nan 8.310 nan 0.000 0.469 126 V N 1.205 121.123 119.914 0.007 0.000 3.134 126 V HA 0.564 4.681 4.120 -0.005 0.000 0.313 126 V C 0.562 176.677 176.094 0.036 0.000 1.069 126 V CA -0.993 61.321 62.300 0.022 0.000 1.048 126 V CB 0.257 32.088 31.823 0.014 0.000 1.119 126 V HN 0.926 nan 8.190 nan 0.000 0.461 127 N N -0.420 118.301 118.700 0.035 0.000 2.708 127 N HA -0.188 4.549 4.740 -0.005 0.000 0.251 127 N C 0.245 175.782 175.510 0.046 0.000 1.123 127 N CA 1.397 54.466 53.050 0.033 0.000 0.739 127 N CB -1.083 37.419 38.487 0.024 0.000 1.113 127 N HN 0.924 nan 8.380 nan 0.000 0.561 128 S N 0.299 116.043 115.700 0.073 0.000 2.594 128 S HA 0.259 4.726 4.470 -0.005 0.000 0.322 128 S C -0.439 174.204 174.600 0.072 0.000 1.085 128 S CA -0.597 57.669 58.200 0.110 0.000 1.116 128 S CB 1.119 64.485 63.200 0.275 0.000 0.979 128 S HN 0.222 nan 8.310 nan 0.000 0.465 129 E N 3.935 124.142 120.200 0.013 0.000 2.113 129 E HA 0.597 4.944 4.350 -0.005 0.000 0.273 129 E C -0.397 176.170 176.600 -0.056 0.000 0.924 129 E CA -0.708 55.685 56.400 -0.011 0.000 0.764 129 E CB 1.234 30.929 29.700 -0.008 0.000 1.104 129 E HN 0.694 nan 8.360 nan 0.000 0.406 130 A N 3.639 126.417 122.820 -0.070 0.000 2.401 130 A HA 0.281 4.598 4.320 -0.005 0.000 0.259 130 A C 0.429 177.983 177.584 -0.051 0.000 1.103 130 A CA -0.382 51.597 52.037 -0.097 0.000 0.789 130 A CB 1.011 19.956 19.000 -0.092 0.000 1.035 130 A HN 0.564 nan 8.150 nan 0.000 0.491 131 V N 1.006 120.892 119.914 -0.046 0.000 3.548 131 V HA 0.495 4.612 4.120 -0.005 0.000 0.279 131 V C 0.712 176.799 176.094 -0.012 0.000 1.446 131 V CA 1.102 63.388 62.300 -0.024 0.000 1.023 131 V CB -0.234 31.576 31.823 -0.022 0.000 0.820 131 V HN 1.283 nan 8.190 nan 0.000 0.438 132 A N -0.016 122.794 122.820 -0.017 0.000 2.605 132 A HA 0.913 5.231 4.320 -0.005 0.000 0.294 132 A C -1.218 176.365 177.584 -0.000 0.000 1.062 132 A CA 0.148 52.185 52.037 -0.000 0.000 0.682 132 A CB 1.515 20.515 19.000 -0.000 0.000 1.278 132 A HN 0.708 nan 8.150 nan 0.000 0.410 133 A N 0.907 123.739 122.820 0.021 0.000 2.422 133 A HA 0.742 5.059 4.320 -0.005 0.000 0.302 133 A C -1.593 176.013 177.584 0.036 0.000 1.041 133 A CA -0.359 51.694 52.037 0.028 0.000 0.708 133 A CB 1.460 20.488 19.000 0.045 0.000 1.257 133 A HN 0.770 nan 8.150 nan 0.000 0.414 134 D N 2.493 122.911 120.400 0.031 0.000 2.308 134 D HA 0.448 5.085 4.640 -0.005 0.000 0.242 134 D C -1.949 174.374 176.300 0.039 0.000 1.059 134 D CA -1.723 52.294 54.000 0.029 0.000 0.830 134 D CB 2.254 43.066 40.800 0.020 0.000 1.161 134 D HN 0.087 nan 8.370 nan 0.000 0.494 135 P HA -0.148 nan 4.420 nan 0.000 0.218 135 P C 1.416 178.743 177.300 0.046 0.000 1.146 135 P CA 0.440 63.571 63.100 0.051 0.000 0.813 135 P CB 0.422 32.145 31.700 0.037 0.000 0.778 136 V N -1.136 118.799 119.914 0.035 0.000 3.078 136 V HA 0.085 4.202 4.120 -0.005 0.000 0.265 136 V C 1.116 177.234 176.094 0.039 0.000 1.122 136 V CA 1.725 64.046 62.300 0.034 0.000 1.141 136 V CB -1.255 30.583 31.823 0.025 0.000 0.735 136 V HN 0.392 nan 8.190 nan 0.000 0.498 137 G N 0.788 109.614 108.800 0.043 0.000 2.618 137 G HA2 -0.120 3.838 3.960 -0.005 0.000 0.180 137 G HA3 -0.120 3.838 3.960 -0.005 0.000 0.180 137 G C -0.239 174.685 174.900 0.040 0.000 1.092 137 G CA -0.227 44.901 45.100 0.048 0.000 0.856 137 G HN 0.561 nan 8.290 nan 0.000 0.496 138 R N -0.893 119.626 120.500 0.032 0.000 2.604 138 R HA 0.698 5.035 4.340 -0.005 0.000 0.281 138 R C -1.296 175.011 176.300 0.012 0.000 1.020 138 R CA -1.009 55.104 56.100 0.022 0.000 0.899 138 R CB 2.304 32.614 30.300 0.017 0.000 1.205 138 R HN 0.234 nan 8.270 nan 0.000 0.450 139 L N 1.374 122.595 121.223 -0.002 0.000 2.349 139 L HA 0.475 4.812 4.340 -0.005 0.000 0.278 139 L C -0.907 175.929 176.870 -0.056 0.000 0.996 139 L CA 0.081 54.902 54.840 -0.032 0.000 0.825 139 L CB 2.293 44.321 42.059 -0.052 0.000 1.243 139 L HN 0.582 nan 8.230 nan 0.000 0.412 140 T N 5.808 120.330 114.554 -0.053 0.000 2.795 140 T HA 0.574 4.921 4.350 -0.005 0.000 0.282 140 T C 0.026 174.677 174.700 -0.082 0.000 0.980 140 T CA -0.358 61.710 62.100 -0.054 0.000 1.012 140 T CB 0.830 69.681 68.868 -0.029 0.000 0.936 140 T HN 0.417 nan 8.240 nan 0.000 0.457 141 L N 2.411 123.581 121.223 -0.088 0.000 2.416 141 L HA 0.386 4.723 4.340 -0.005 0.000 0.262 141 L C 2.071 178.911 176.870 -0.050 0.000 1.093 141 L CA -0.866 53.917 54.840 -0.095 0.000 0.801 141 L CB 0.636 42.632 42.059 -0.104 0.000 1.191 141 L HN 0.576 nan 8.230 nan 0.000 0.459 142 Q N 0.676 120.452 119.800 -0.040 0.000 2.248 142 Q HA -0.193 4.144 4.340 -0.005 0.000 0.208 142 Q C 1.698 177.688 176.000 -0.016 0.000 0.984 142 Q CA 2.342 58.131 55.803 -0.023 0.000 0.875 142 Q CB -0.028 28.700 28.738 -0.017 0.000 0.910 142 Q HN 0.948 nan 8.270 nan 0.000 0.433 143 T N -4.261 110.285 114.554 -0.015 0.000 3.035 143 T HA 0.160 4.507 4.350 -0.005 0.000 0.268 143 T C 1.388 176.083 174.700 -0.009 0.000 1.109 143 T CA 1.194 63.289 62.100 -0.008 0.000 1.119 143 T CB 0.174 69.040 68.868 -0.003 0.000 0.900 143 T HN 0.457 nan 8.240 nan 0.000 0.503 144 G N 1.070 109.862 108.800 -0.014 0.000 2.238 144 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.217 144 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.217 144 G C -0.103 174.790 174.900 -0.012 0.000 0.996 144 G CA 0.060 45.153 45.100 -0.011 0.000 0.632 144 G HN 0.864 nan 8.290 nan 0.000 0.503 145 E N 0.746 120.939 120.200 -0.012 0.000 2.465 145 E HA 0.375 4.723 4.350 -0.005 0.000 0.260 145 E C -0.039 176.550 176.600 -0.018 0.000 0.980 145 E CA 0.060 56.454 56.400 -0.009 0.000 0.927 145 E CB 1.003 30.701 29.700 -0.002 0.000 0.934 145 E HN 0.578 nan 8.360 nan 0.000 0.459 146 V N 6.676 126.584 119.914 -0.009 0.000 2.459 146 V HA 0.444 4.561 4.120 -0.005 0.000 0.295 146 V C -0.730 175.364 176.094 -0.000 0.000 1.029 146 V CA -0.583 61.710 62.300 -0.010 0.000 0.874 146 V CB 1.062 32.883 31.823 -0.004 0.000 0.985 146 V HN 0.641 nan 8.190 nan 0.000 0.438 147 L N 5.860 127.082 121.223 -0.002 0.000 2.334 147 L HA 0.691 5.028 4.340 -0.005 0.000 0.273 147 L C -0.217 176.670 176.870 0.027 0.000 1.013 147 L CA -0.618 54.235 54.840 0.021 0.000 0.816 147 L CB 2.034 44.116 42.059 0.038 0.000 1.278 147 L HN 0.582 nan 8.230 nan 0.000 0.431 148 E N 1.369 121.591 120.200 0.037 0.000 2.195 148 E HA 0.808 5.155 4.350 -0.005 0.000 0.271 148 E C -0.954 175.680 176.600 0.056 0.000 0.923 148 E CA -0.633 55.791 56.400 0.040 0.000 0.790 148 E CB 2.638 32.357 29.700 0.032 0.000 1.155 148 E HN 0.687 nan 8.360 nan 0.000 0.402 149 A N 1.844 124.703 122.820 0.065 0.000 2.581 149 A HA 0.323 4.640 4.320 -0.005 0.000 0.290 149 A C -0.649 176.998 177.584 0.105 0.000 1.119 149 A CA -0.665 51.428 52.037 0.092 0.000 0.670 149 A CB 1.126 20.190 19.000 0.107 0.000 1.280 149 A HN 0.616 nan 8.150 nan 0.000 0.425 150 D N -0.774 119.723 120.400 0.161 0.000 2.346 150 D HA 0.203 4.840 4.640 -0.005 0.000 0.206 150 D C -0.295 176.137 176.300 0.220 0.000 1.001 150 D CA 0.976 55.084 54.000 0.178 0.000 0.871 150 D CB 0.702 41.608 40.800 0.176 0.000 0.943 150 D HN 0.262 nan 8.370 nan 0.000 0.518 151 L N 0.647 121.992 121.223 0.202 0.000 2.493 151 L HA 0.385 4.722 4.340 -0.005 0.000 0.265 151 L C -1.997 174.873 176.870 -0.000 0.000 0.954 151 L CA -0.667 54.211 54.840 0.063 0.000 0.844 151 L CB 2.215 44.209 42.059 -0.108 0.000 1.302 151 L HN -0.340 nan 8.230 nan 0.000 0.405 152 I N 5.443 126.005 120.570 -0.014 0.000 2.389 152 I HA 0.522 4.689 4.170 -0.005 0.000 0.288 152 I C -0.646 175.441 176.117 -0.050 0.000 0.999 152 I CA -0.462 60.830 61.300 -0.012 0.000 1.129 152 I CB 2.031 40.043 38.000 0.020 0.000 1.288 152 I HN 0.277 nan 8.210 nan 0.000 0.444 153 V N 5.439 125.311 119.914 -0.071 0.000 2.370 153 V HA 0.593 4.710 4.120 -0.005 0.000 0.283 153 V C 0.665 176.726 176.094 -0.055 0.000 1.023 153 V CA -0.701 61.541 62.300 -0.097 0.000 0.857 153 V CB 1.422 33.155 31.823 -0.151 0.000 0.985 153 V HN 0.872 nan 8.190 nan 0.000 0.443 154 G N 3.522 112.293 108.800 -0.050 0.000 2.546 154 G HA2 0.520 4.477 3.960 -0.005 0.000 0.320 154 G HA3 0.520 4.477 3.960 -0.005 0.000 0.320 154 G C 0.296 175.153 174.900 -0.072 0.000 0.984 154 G CA 0.249 45.322 45.100 -0.044 0.000 1.183 154 G HN 1.031 nan 8.290 nan 0.000 0.443 155 A N 2.951 125.736 122.820 -0.058 0.000 2.812 155 A HA 0.350 4.667 4.320 -0.005 0.000 0.294 155 A C 0.853 178.405 177.584 -0.052 0.000 1.014 155 A CA -0.359 51.639 52.037 -0.065 0.000 1.024 155 A CB 0.243 19.213 19.000 -0.049 0.000 1.162 155 A HN 0.538 nan 8.150 nan 0.000 0.511 156 D N -0.046 120.323 120.400 -0.052 0.000 2.370 156 D HA 0.364 5.001 4.640 -0.005 0.000 0.230 156 D C 0.913 177.183 176.300 -0.051 0.000 1.143 156 D CA 0.531 54.507 54.000 -0.040 0.000 0.834 156 D CB -0.462 40.322 40.800 -0.027 0.000 0.944 156 D HN 0.825 nan 8.370 nan 0.000 0.504 157 G N 0.651 109.409 108.800 -0.069 0.000 2.752 157 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.234 157 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.234 157 G C 0.116 174.975 174.900 -0.067 0.000 1.367 157 G CA 0.087 45.144 45.100 -0.070 0.000 0.879 157 G HN 0.888 nan 8.290 nan 0.000 0.563 158 V N -1.337 118.546 119.914 -0.050 0.000 2.872 158 V HA 0.535 4.653 4.120 -0.005 0.000 0.307 158 V C 1.871 177.947 176.094 -0.030 0.000 1.072 158 V CA 1.141 63.421 62.300 -0.034 0.000 1.148 158 V CB 0.665 32.482 31.823 -0.009 0.000 0.954 158 V HN 3.034 nan 8.190 nan 0.000 0.490 159 G N 2.271 111.059 108.800 -0.020 0.000 2.143 159 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.249 159 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.249 159 G C 0.504 175.395 174.900 -0.014 0.000 0.981 159 G CA 0.454 45.545 45.100 -0.014 0.000 0.665 159 G HN 1.929 nan 8.290 nan 0.000 0.528 160 S N 0.050 115.737 115.700 -0.023 0.000 2.885 160 S HA 0.112 4.580 4.470 -0.005 0.000 0.334 160 S C 1.831 176.432 174.600 0.002 0.000 1.224 160 S CA 1.103 59.289 58.200 -0.023 0.000 1.080 160 S CB 0.258 63.430 63.200 -0.047 0.000 0.801 160 S HN 0.504 nan 8.310 nan 0.000 0.510 161 K N 3.750 124.151 120.400 0.002 0.000 2.155 161 K HA -0.038 4.279 4.320 -0.005 0.000 0.203 161 K C 1.929 178.547 176.600 0.030 0.000 1.052 161 K CA 1.054 57.349 56.287 0.014 0.000 0.948 161 K CB -0.102 32.399 32.500 0.001 0.000 0.728 161 K HN 0.555 nan 8.250 nan 0.000 0.448 162 V N 1.596 121.525 119.914 0.024 0.000 2.295 162 V HA -0.273 3.844 4.120 -0.005 0.000 0.246 162 V C 2.469 178.628 176.094 0.109 0.000 1.049 162 V CA 1.797 64.125 62.300 0.046 0.000 1.024 162 V CB -0.478 31.359 31.823 0.023 0.000 0.648 162 V HN 0.346 nan 8.190 nan 0.000 0.447 163 R N 0.233 120.790 120.500 0.095 0.000 2.070 163 R HA -0.196 4.141 4.340 -0.005 0.000 0.233 163 R C 1.976 178.446 176.300 0.283 0.000 1.137 163 R CA 2.265 58.477 56.100 0.186 0.000 0.945 163 R CB -0.491 29.815 30.300 0.011 0.000 0.845 163 R HN 0.471 nan 8.270 nan 0.000 0.430 164 D N 0.103 120.596 120.400 0.153 0.000 2.310 164 D HA -0.103 4.534 4.640 -0.005 0.000 0.212 164 D C 1.829 178.187 176.300 0.095 0.000 0.965 164 D CA 1.455 55.530 54.000 0.125 0.000 0.879 164 D CB -0.011 40.834 40.800 0.074 0.000 0.921 164 D HN 0.384 nan 8.370 nan 0.000 0.510 165 S N -0.571 115.183 115.700 0.089 0.000 2.489 165 S HA 0.020 4.487 4.470 -0.005 0.000 0.228 165 S C 1.925 176.556 174.600 0.051 0.000 0.995 165 S CA 0.213 58.447 58.200 0.057 0.000 0.934 165 S CB -0.115 63.112 63.200 0.045 0.000 0.771 165 S HN 0.233 nan 8.310 nan 0.000 0.522 166 I N 0.960 121.580 120.570 0.084 0.000 3.172 166 I HA 0.297 4.465 4.170 -0.005 0.000 0.278 166 I C 1.165 177.223 176.117 -0.097 0.000 1.174 166 I CA 0.538 61.839 61.300 0.001 0.000 1.445 166 I CB -0.096 37.927 38.000 0.039 0.000 1.175 166 I HN 0.514 nan 8.210 nan 0.000 0.447 167 G N 2.032 110.829 108.800 -0.005 0.000 3.292 167 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.636 167 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.636 167 G C -0.790 174.004 174.900 -0.176 0.000 1.069 167 G CA -0.751 44.332 45.100 -0.029 0.000 0.890 167 G HN 0.062 nan 8.290 nan 0.000 0.427 168 F N 1.219 121.203 119.950 0.057 0.000 2.546 168 F HA 0.673 5.197 4.527 -0.005 0.000 0.320 168 F C 0.561 176.402 175.800 0.067 0.000 1.076 168 F CA -1.154 56.890 58.000 0.072 0.000 0.928 168 F CB 2.194 41.252 39.000 0.097 0.000 1.189 168 F HN 0.376 nan 8.300 nan 0.000 0.465 169 K N 2.766 123.309 120.400 0.240 0.000 2.412 169 K HA 0.119 4.436 4.320 -0.005 0.000 0.284 169 K C -0.812 175.898 176.600 0.184 0.000 1.046 169 K CA 0.144 56.528 56.287 0.160 0.000 0.999 169 K CB 0.391 32.963 32.500 0.121 0.000 0.941 169 K HN 0.681 nan 8.250 nan 0.000 0.474 170 Q N 3.766 123.653 119.800 0.146 0.000 2.337 170 Q HA 0.245 4.582 4.340 -0.005 0.000 0.270 170 Q C -1.307 174.762 176.000 0.115 0.000 1.043 170 Q CA -0.802 55.083 55.803 0.137 0.000 0.794 170 Q CB 1.339 30.156 28.738 0.132 0.000 1.281 170 Q HN 0.586 nan 8.270 nan 0.000 0.446 171 D N 4.000 124.472 120.400 0.119 0.000 2.317 171 D HA 0.262 4.899 4.640 -0.005 0.000 0.234 171 D C -0.649 175.735 176.300 0.139 0.000 1.112 171 D CA -0.075 53.995 54.000 0.118 0.000 0.840 171 D CB 1.174 42.039 40.800 0.108 0.000 1.078 171 D HN 0.395 nan 8.370 nan 0.000 0.486 172 R N 2.213 122.800 120.500 0.145 0.000 2.637 172 R HA 0.556 4.893 4.340 -0.005 0.000 0.291 172 R C -1.735 174.708 176.300 0.238 0.000 0.963 172 R CA -0.861 55.336 56.100 0.161 0.000 0.901 172 R CB 1.753 32.113 30.300 0.101 0.000 1.160 172 R HN 0.450 nan 8.270 nan 0.000 0.457 173 W N 4.303 125.625 121.300 0.037 0.000 3.138 173 W HA 0.507 5.165 4.660 -0.003 0.000 0.331 173 W C -1.980 174.537 176.519 -0.004 0.000 1.166 173 W CA -0.469 56.889 57.345 0.022 0.000 1.212 173 W CB 1.690 31.171 29.460 0.036 0.000 1.399 173 W HN 0.266 nan 8.180 nan 0.000 0.514 174 V N 4.098 123.401 119.914 -1.020 0.000 2.656 174 V HA 0.434 4.551 4.120 -0.005 0.000 0.307 174 V C -0.150 174.908 176.094 -1.727 0.000 1.051 174 V CA -0.993 60.706 62.300 -1.002 0.000 0.893 174 V CB 1.586 33.089 31.823 -0.533 0.000 0.999 174 V HN 0.508 nan 8.190 nan 0.000 0.426 175 S N 3.204 118.020 115.700 -1.474 0.000 2.499 175 S HA 0.198 4.665 4.470 -0.005 0.000 0.275 175 S C 1.217 175.468 174.600 -0.582 0.000 1.257 175 S CA -0.370 57.116 58.200 -1.190 0.000 1.050 175 S CB 0.527 62.946 63.200 -1.302 0.000 0.937 175 S HN 0.890 nan 8.310 nan 0.000 0.490 176 K N 3.258 123.464 120.400 -0.324 0.000 2.155 176 K HA 0.020 4.337 4.320 -0.005 0.000 0.203 176 K C -0.452 176.142 176.600 -0.009 0.000 1.052 176 K CA 0.714 56.923 56.287 -0.130 0.000 0.948 176 K CB -0.157 32.321 32.500 -0.037 0.000 0.728 176 K HN 0.443 nan 8.250 nan 0.000 0.448 177 D N 0.852 121.267 120.400 0.025 0.000 2.175 177 D HA 0.365 5.002 4.640 -0.005 0.000 0.248 177 D C -0.062 176.280 176.300 0.070 0.000 1.047 177 D CA -0.172 53.915 54.000 0.146 0.000 0.883 177 D CB 1.820 42.738 40.800 0.197 0.000 1.180 177 D HN 0.346 nan 8.370 nan 0.000 0.438 178 G N 0.013 108.812 108.800 -0.003 0.000 3.243 178 G HA2 0.795 4.752 3.960 -0.005 0.000 0.248 178 G HA3 0.795 4.752 3.960 -0.005 0.000 0.248 178 G C -1.006 173.582 174.900 -0.520 0.000 1.267 178 G CA -0.695 44.180 45.100 -0.376 0.000 0.906 178 G HN 0.516 nan 8.290 nan 0.000 0.592 179 L N -2.685 118.157 121.223 -0.634 0.000 2.600 179 L HA 0.784 5.121 4.340 -0.005 0.000 0.257 179 L C -1.720 175.000 176.870 -0.249 0.000 1.048 179 L CA -1.213 53.437 54.840 -0.316 0.000 0.869 179 L CB 1.977 43.964 42.059 -0.120 0.000 1.482 179 L HN 0.432 nan 8.230 nan 0.000 0.408 180 I N 1.585 122.098 120.570 -0.095 0.000 2.354 180 I HA 0.486 4.653 4.170 -0.005 0.000 0.286 180 I C -0.375 175.691 176.117 -0.086 0.000 1.007 180 I CA -0.348 60.920 61.300 -0.052 0.000 1.167 180 I CB 1.520 39.505 38.000 -0.025 0.000 1.320 180 I HN 0.539 nan 8.210 nan 0.000 0.458 181 R N 7.011 127.505 120.500 -0.010 0.000 2.294 181 R HA 0.788 5.125 4.340 -0.005 0.000 0.319 181 R C -1.070 175.271 176.300 0.069 0.000 0.984 181 R CA -0.515 55.632 56.100 0.078 0.000 0.861 181 R CB 1.460 31.881 30.300 0.201 0.000 1.104 181 R HN 0.529 nan 8.270 nan 0.000 0.451 182 L N 3.016 124.280 121.223 0.068 0.000 2.359 182 L HA 0.595 4.932 4.340 -0.005 0.000 0.256 182 L C -0.855 176.048 176.870 0.055 0.000 1.026 182 L CA -1.280 53.575 54.840 0.025 0.000 0.828 182 L CB 2.023 44.050 42.059 -0.054 0.000 1.406 182 L HN 0.370 nan 8.230 nan 0.000 0.413 183 I N 2.708 123.277 120.570 -0.002 0.000 2.389 183 I HA 0.582 4.749 4.170 -0.005 0.000 0.288 183 I C -0.113 175.971 176.117 -0.056 0.000 0.999 183 I CA -0.488 60.797 61.300 -0.026 0.000 1.129 183 I CB 1.764 39.732 38.000 -0.053 0.000 1.288 183 I HN 0.363 nan 8.210 nan 0.000 0.444 184 V N 5.002 124.870 119.914 -0.077 0.000 3.160 184 V HA 0.746 4.863 4.120 -0.005 0.000 0.310 184 V C -2.899 173.137 176.094 -0.097 0.000 1.181 184 V CA -2.524 59.725 62.300 -0.085 0.000 1.047 184 V CB 1.933 33.701 31.823 -0.093 0.000 1.068 184 V HN 0.400 nan 8.190 nan 0.000 0.441 185 P HA 0.335 nan 4.420 nan 0.000 0.269 185 P C 0.369 177.606 177.300 -0.105 0.000 1.215 185 P CA -0.278 62.768 63.100 -0.090 0.000 0.780 185 P CB 0.485 32.142 31.700 -0.072 0.000 0.898 186 R N 2.276 122.710 120.500 -0.110 0.000 2.115 186 R HA 0.004 4.341 4.340 -0.005 0.000 0.230 186 R C 0.793 177.039 176.300 -0.090 0.000 1.111 186 R CA 0.886 56.918 56.100 -0.113 0.000 0.976 186 R CB -0.707 29.527 30.300 -0.109 0.000 0.870 186 R HN 0.493 nan 8.270 nan 0.000 0.445 187 M N 0.419 119.971 119.600 -0.080 0.000 2.436 187 M HA -0.296 4.181 4.480 -0.005 0.000 0.197 187 M C 1.067 177.312 176.300 -0.091 0.000 0.442 187 M CA 0.788 56.041 55.300 -0.079 0.000 0.473 187 M CB -1.800 30.746 32.600 -0.090 0.000 1.685 187 M HN 0.186 nan 8.290 nan 0.000 0.835 188 K N 1.145 121.509 120.400 -0.061 0.000 2.059 188 K HA -0.208 4.109 4.320 -0.005 0.000 0.212 188 K C 1.861 178.451 176.600 -0.016 0.000 1.050 188 K CA 2.257 58.526 56.287 -0.030 0.000 0.927 188 K CB -0.028 32.489 32.500 0.029 0.000 0.714 188 K HN 0.557 nan 8.250 nan 0.000 0.447 189 K N 0.371 120.769 120.400 -0.003 0.000 2.097 189 K HA -0.175 4.142 4.320 -0.005 0.000 0.206 189 K C 1.598 178.200 176.600 0.004 0.000 1.049 189 K CA 1.858 58.157 56.287 0.019 0.000 0.933 189 K CB 0.076 32.585 32.500 0.015 0.000 0.717 189 K HN 0.099 nan 8.250 nan 0.000 0.442 190 E N 0.766 120.946 120.200 -0.034 0.000 2.268 190 E HA -0.101 4.246 4.350 -0.005 0.000 0.195 190 E C 1.592 178.146 176.600 -0.077 0.000 0.995 190 E CA 0.682 57.057 56.400 -0.042 0.000 0.836 190 E CB -0.008 29.660 29.700 -0.054 0.000 0.763 190 E HN 0.345 nan 8.360 nan 0.000 0.491 191 L N -0.615 120.500 121.223 -0.179 0.000 2.478 191 L HA 0.122 4.459 4.340 -0.005 0.000 0.223 191 L C 1.354 178.222 176.870 -0.004 0.000 1.140 191 L CA 0.211 54.825 54.840 -0.376 0.000 0.842 191 L CB -1.002 40.364 42.059 -1.156 0.000 0.953 191 L HN 0.253 nan 8.230 nan 0.000 0.452 192 G N -0.021 108.855 108.800 0.126 0.000 2.578 192 G HA2 -0.405 3.552 3.960 -0.005 0.000 0.275 192 G HA3 -0.405 3.552 3.960 -0.005 0.000 0.275 192 G C -0.117 175.065 174.900 0.470 0.000 1.271 192 G CA 0.278 45.539 45.100 0.267 0.000 0.941 192 G HN 0.496 nan 8.290 nan 0.000 0.564 193 H N 1.129 120.377 119.070 0.298 0.000 3.094 193 H HA 0.473 5.026 4.556 -0.005 0.000 0.320 193 H C 0.917 176.387 175.328 0.236 0.000 1.000 193 H CA 2.777 58.961 56.048 0.225 0.000 1.413 193 H CB 0.105 29.943 29.762 0.127 0.000 1.405 193 H HN 1.994 nan 8.280 nan 0.000 0.586 194 G N 3.318 111.730 108.800 -0.647 0.000 2.356 194 G HA2 0.045 4.002 3.960 -0.005 0.000 0.288 194 G HA3 0.045 4.002 3.960 -0.005 0.000 0.288 194 G C -1.204 173.141 174.900 -0.926 0.000 1.302 194 G CA -0.764 43.760 45.100 -0.960 0.000 0.887 194 G HN 0.581 nan 8.290 nan 0.000 0.521 195 E N 0.243 119.845 120.200 -0.997 0.000 3.170 195 E HA 0.253 4.600 4.350 -0.005 0.000 0.212 195 E C -0.134 176.201 176.600 -0.442 0.000 1.143 195 E CA -0.500 55.592 56.400 -0.514 0.000 1.139 195 E CB 0.358 29.874 29.700 -0.306 0.000 1.346 195 E HN 0.508 nan 8.360 nan 0.000 0.432 196 W N 0.569 121.865 121.300 -0.007 0.000 3.096 196 W HA -0.002 4.656 4.660 -0.004 0.000 0.241 196 W C 0.914 177.544 176.519 0.185 0.000 1.316 196 W CA -0.299 57.084 57.345 0.065 0.000 1.520 196 W CB 0.429 29.940 29.460 0.085 0.000 1.128 196 W HN 0.237 nan 8.180 nan 0.000 0.707 197 D N -0.547 120.003 120.400 0.250 0.000 2.367 197 D HA -0.017 4.620 4.640 -0.005 0.000 0.207 197 D C 0.440 176.908 176.300 0.279 0.000 1.034 197 D CA 0.457 54.590 54.000 0.222 0.000 0.861 197 D CB -0.075 40.832 40.800 0.178 0.000 0.943 197 D HN 0.073 nan 8.370 nan 0.000 0.515 198 N N 0.395 119.221 118.700 0.210 0.000 2.424 198 N HA 0.083 4.820 4.740 -0.005 0.000 0.257 198 N C 0.069 175.724 175.510 0.242 0.000 1.250 198 N CA 0.332 53.488 53.050 0.176 0.000 0.946 198 N CB 0.442 38.966 38.487 0.063 0.000 1.175 198 N HN -0.243 nan 8.380 nan 0.000 0.477 199 T N 1.093 115.759 114.554 0.186 0.000 2.817 199 T HA 0.507 4.854 4.350 -0.005 0.000 0.293 199 T C 0.153 174.831 174.700 -0.037 0.000 0.964 199 T CA -0.192 61.971 62.100 0.106 0.000 1.085 199 T CB -0.028 68.849 68.868 0.014 0.000 0.921 199 T HN 0.214 nan 8.240 nan 0.000 0.502 200 I N 3.227 123.780 120.570 -0.030 0.000 2.468 200 I HA 0.260 4.427 4.170 -0.005 0.000 0.284 200 I C -0.572 175.430 176.117 -0.192 0.000 1.038 200 I CA -0.866 60.277 61.300 -0.261 0.000 1.083 200 I CB 1.853 39.476 38.000 -0.628 0.000 1.223 200 I HN 0.425 nan 8.210 nan 0.000 0.443 201 D N 8.054 128.404 120.400 -0.082 0.000 2.411 201 D HA 0.333 4.970 4.640 -0.005 0.000 0.225 201 D C -0.430 175.959 176.300 0.149 0.000 1.156 201 D CA -0.170 53.871 54.000 0.068 0.000 0.874 201 D CB 0.790 41.788 40.800 0.332 0.000 1.034 201 D HN 0.358 nan 8.370 nan 0.000 0.502 202 M N 3.691 123.337 119.600 0.076 0.000 2.435 202 M HA 0.259 4.736 4.480 -0.005 0.000 0.344 202 M C -0.710 175.804 176.300 0.357 0.000 1.329 202 M CA -0.672 54.822 55.300 0.325 0.000 1.320 202 M CB 0.473 33.373 32.600 0.499 0.000 1.309 202 M HN 0.195 nan 8.290 nan 0.000 0.451 203 W N 2.835 124.251 121.300 0.193 0.000 2.303 203 W HA 0.408 5.066 4.660 -0.004 0.000 0.334 203 W C 0.246 176.685 176.519 -0.133 0.000 1.197 203 W CA 0.023 57.358 57.345 -0.017 0.000 1.262 203 W CB 0.709 30.064 29.460 -0.175 0.000 1.153 203 W HN 0.469 nan 8.180 nan 0.000 0.596 204 N N 1.588 120.253 118.700 -0.058 0.000 2.431 204 N HA 0.214 4.951 4.740 -0.005 0.000 0.275 204 N C -0.855 174.562 175.510 -0.154 0.000 1.091 204 N CA -0.487 52.528 53.050 -0.059 0.000 0.922 204 N CB 1.569 40.142 38.487 0.143 0.000 1.666 204 N HN 0.199 nan 8.380 nan 0.000 0.484 205 F N -0.543 119.721 119.950 0.523 0.000 2.778 205 F HA 0.318 4.841 4.527 -0.006 0.000 0.314 205 F C 0.277 176.332 175.800 0.425 0.000 1.073 205 F CA -0.477 57.784 58.000 0.436 0.000 1.218 205 F CB 0.497 39.736 39.000 0.398 0.000 1.037 205 F HN 0.420 nan 8.300 nan 0.000 0.594 206 W N 3.781 125.371 121.300 0.483 0.000 2.819 206 W HA 0.451 5.111 4.660 -0.001 0.000 0.337 206 W C -2.142 174.415 176.519 0.064 0.000 1.077 206 W CA -1.987 55.450 57.345 0.154 0.000 1.226 206 W CB 1.645 31.091 29.460 -0.024 0.000 1.419 206 W HN -0.318 nan 8.180 nan 0.000 0.502 207 P HA 0.042 nan 4.420 nan 0.000 0.241 207 P C -0.275 176.708 177.300 -0.528 0.000 1.191 207 P CA 0.960 63.114 63.100 -1.577 0.000 0.771 207 P CB 0.749 31.503 31.700 -1.577 0.000 0.929 208 R N -1.328 119.020 120.500 -0.253 0.000 2.799 208 R HA 0.503 4.840 4.340 -0.005 0.000 0.270 208 R C -1.111 175.234 176.300 0.074 0.000 1.010 208 R CA -0.984 55.068 56.100 -0.080 0.000 0.916 208 R CB 2.336 32.546 30.300 -0.150 0.000 1.228 208 R HN -0.327 nan 8.270 nan 0.000 0.469 209 V N 2.922 122.918 119.914 0.137 0.000 2.338 209 V HA 0.223 4.340 4.120 -0.005 0.000 0.255 209 V C -0.370 175.812 176.094 0.147 0.000 1.082 209 V CA 0.187 62.630 62.300 0.237 0.000 0.951 209 V CB 0.528 32.545 31.823 0.323 0.000 1.102 209 V HN 0.573 nan 8.190 nan 0.000 0.489 210 Q N 4.203 124.087 119.800 0.140 0.000 2.315 210 Q HA 0.619 4.956 4.340 -0.005 0.000 0.273 210 Q C -0.718 175.507 176.000 0.376 0.000 1.053 210 Q CA -0.731 55.203 55.803 0.219 0.000 0.817 210 Q CB 3.449 32.246 28.738 0.098 0.000 1.326 210 Q HN 0.704 nan 8.270 nan 0.000 0.423 211 R N 2.985 123.686 120.500 0.335 0.000 2.673 211 R HA 0.655 4.992 4.340 -0.005 0.000 0.281 211 R C -1.654 174.605 176.300 -0.069 0.000 0.991 211 R CA -0.477 55.685 56.100 0.103 0.000 0.896 211 R CB 1.421 31.470 30.300 -0.418 0.000 1.201 211 R HN 0.655 nan 8.270 nan 0.000 0.457 212 I N 4.798 125.228 120.570 -0.234 0.000 2.478 212 I HA 0.238 4.405 4.170 -0.005 0.000 0.287 212 I C -1.022 174.940 176.117 -0.257 0.000 1.042 212 I CA -1.108 59.941 61.300 -0.419 0.000 1.067 212 I CB 2.049 39.591 38.000 -0.763 0.000 1.233 212 I HN 0.489 nan 8.210 nan 0.000 0.431 213 L N 8.417 129.478 121.223 -0.269 0.000 2.260 213 L HA 0.323 4.660 4.340 -0.005 0.000 0.289 213 L C -1.086 175.664 176.870 -0.201 0.000 1.057 213 L CA -0.074 54.645 54.840 -0.202 0.000 0.811 213 L CB 0.463 42.390 42.059 -0.220 0.000 1.184 213 L HN 0.435 nan 8.230 nan 0.000 0.429 214 Y N 4.570 124.729 120.300 -0.236 0.000 2.367 214 Y HA 0.606 5.153 4.550 -0.006 0.000 0.342 214 Y C -0.549 175.271 175.900 -0.134 0.000 0.979 214 Y CA -0.280 57.706 58.100 -0.191 0.000 1.161 214 Y CB 0.962 39.349 38.460 -0.122 0.000 1.155 214 Y HN 0.695 nan 8.280 nan 0.000 0.503 215 S N 8.474 123.936 115.700 -0.395 0.000 2.652 215 S HA 0.344 4.812 4.470 -0.005 0.000 0.252 215 S C -2.988 171.424 174.600 -0.314 0.000 1.219 215 S CA -1.310 56.750 58.200 -0.234 0.000 1.151 215 S CB 1.189 64.363 63.200 -0.043 0.000 1.080 215 S HN 0.507 nan 8.310 nan 0.000 0.481 216 P HA 0.214 nan 4.420 nan 0.000 0.268 216 P C -0.011 177.100 177.300 -0.316 0.000 1.204 216 P CA -0.273 62.586 63.100 -0.402 0.000 0.768 216 P CB 0.467 31.878 31.700 -0.483 0.000 0.842 217 C N 2.195 121.316 119.300 -0.299 0.000 2.700 217 C HA 0.182 4.639 4.460 -0.005 0.000 0.297 217 C C 0.924 175.762 174.990 -0.254 0.000 1.293 217 C CA 0.277 59.151 59.018 -0.241 0.000 1.756 217 C CB -1.189 26.421 27.740 -0.216 0.000 2.210 217 C HN 0.696 nan 8.230 nan 0.000 0.553 218 N N 0.098 118.607 118.700 -0.320 0.000 3.405 218 N HA -0.049 4.688 4.740 -0.005 0.000 0.292 218 N C -0.065 175.281 175.510 -0.274 0.000 1.456 218 N CA -0.128 52.759 53.050 -0.272 0.000 0.861 218 N CB 0.252 38.602 38.487 -0.227 0.000 1.643 218 N HN 0.290 nan 8.380 nan 0.000 0.474 219 E N -0.103 119.985 120.200 -0.188 0.000 2.333 219 E HA -0.080 4.267 4.350 -0.005 0.000 0.198 219 E C 0.346 176.868 176.600 -0.131 0.000 1.007 219 E CA 1.300 57.612 56.400 -0.146 0.000 0.845 219 E CB -0.197 29.447 29.700 -0.093 0.000 0.766 219 E HN 0.392 nan 8.360 nan 0.000 0.507 220 N N 0.445 119.062 118.700 -0.138 0.000 2.482 220 N HA 0.059 4.796 4.740 -0.005 0.000 0.179 220 N C -0.154 175.278 175.510 -0.130 0.000 1.039 220 N CA 0.426 53.406 53.050 -0.117 0.000 0.884 220 N CB 0.469 38.897 38.487 -0.099 0.000 1.113 220 N HN 0.246 nan 8.380 nan 0.000 0.440 221 E N 0.667 120.773 120.200 -0.157 0.000 2.191 221 E HA 0.440 4.787 4.350 -0.005 0.000 0.274 221 E C -1.069 175.417 176.600 -0.190 0.000 0.948 221 E CA -0.703 55.603 56.400 -0.156 0.000 0.802 221 E CB 2.494 32.108 29.700 -0.144 0.000 1.137 221 E HN -0.074 nan 8.360 nan 0.000 0.397 222 L N 3.090 124.207 121.223 -0.177 0.000 2.362 222 L HA 0.358 4.695 4.340 -0.005 0.000 0.275 222 L C -1.717 175.076 176.870 -0.129 0.000 0.998 222 L CA -0.901 53.800 54.840 -0.233 0.000 0.820 222 L CB 1.050 42.934 42.059 -0.291 0.000 1.270 222 L HN 0.507 nan 8.230 nan 0.000 0.415 223 Y N 6.028 126.159 120.300 -0.281 0.000 2.353 223 Y HA 0.664 5.211 4.550 -0.006 0.000 0.340 223 Y C -1.571 174.209 175.900 -0.199 0.000 0.972 223 Y CA -1.346 56.635 58.100 -0.198 0.000 1.157 223 Y CB 0.708 39.077 38.460 -0.152 0.000 1.157 223 Y HN 0.570 nan 8.280 nan 0.000 0.495 224 L N 5.781 126.875 121.223 -0.214 0.000 2.346 224 L HA 0.721 5.058 4.340 -0.005 0.000 0.274 224 L C 0.272 176.901 176.870 -0.402 0.000 1.007 224 L CA -1.143 53.468 54.840 -0.381 0.000 0.818 224 L CB 2.214 44.103 42.059 -0.283 0.000 1.284 224 L HN 0.886 nan 8.230 nan 0.000 0.424 225 G N 3.283 111.807 108.800 -0.460 0.000 2.660 225 G HA2 0.578 4.535 3.960 -0.005 0.000 0.305 225 G HA3 0.578 4.535 3.960 -0.005 0.000 0.305 225 G C -1.168 173.506 174.900 -0.376 0.000 1.329 225 G CA -0.326 44.566 45.100 -0.346 0.000 1.000 225 G HN 0.206 nan 8.290 nan 0.000 0.514 226 L N 3.030 123.995 121.223 -0.430 0.000 2.255 226 L HA 0.508 4.845 4.340 -0.005 0.000 0.289 226 L C 0.427 177.172 176.870 -0.209 0.000 1.046 226 L CA 0.024 54.466 54.840 -0.663 0.000 0.816 226 L CB 1.122 42.407 42.059 -1.290 0.000 1.197 226 L HN 0.446 nan 8.230 nan 0.000 0.427 227 M N 3.518 123.136 119.600 0.030 0.000 2.227 227 M HA 0.811 5.288 4.480 -0.005 0.000 0.335 227 M C -0.261 176.278 176.300 0.397 0.000 1.053 227 M CA -0.335 55.071 55.300 0.177 0.000 0.973 227 M CB 1.980 34.583 32.600 0.006 0.000 1.623 227 M HN 0.627 nan 8.290 nan 0.000 0.434 228 A N 3.905 126.984 122.820 0.432 0.000 2.587 228 A HA 0.959 5.276 4.320 -0.005 0.000 0.293 228 A C -2.990 174.793 177.584 0.332 0.000 1.087 228 A CA -1.621 50.623 52.037 0.344 0.000 0.692 228 A CB 1.415 20.596 19.000 0.302 0.000 1.291 228 A HN 0.468 nan 8.150 nan 0.000 0.407 229 P HA 0.308 nan 4.420 nan 0.000 0.269 229 P C 0.855 178.248 177.300 0.154 0.000 1.209 229 P CA 0.534 63.756 63.100 0.204 0.000 0.776 229 P CB 0.964 32.752 31.700 0.146 0.000 0.876 230 A N 3.326 126.247 122.820 0.168 0.000 2.024 230 A HA -0.148 4.169 4.320 -0.005 0.000 0.220 230 A C 1.984 179.540 177.584 -0.048 0.000 1.164 230 A CA 1.985 54.037 52.037 0.024 0.000 0.643 230 A CB -1.495 17.568 19.000 0.104 0.000 0.806 230 A HN 0.559 nan 8.150 nan 0.000 0.451 231 A N -0.694 122.131 122.820 0.008 0.000 2.209 231 A HA 0.048 4.365 4.320 -0.005 0.000 0.212 231 A C 0.870 178.441 177.584 -0.022 0.000 1.158 231 A CA 0.814 52.848 52.037 -0.005 0.000 0.742 231 A CB -0.267 18.746 19.000 0.020 0.000 0.790 231 A HN 0.383 nan 8.150 nan 0.000 0.472 232 D N 0.272 120.654 120.400 -0.029 0.000 2.411 232 D HA 0.183 4.820 4.640 -0.005 0.000 0.225 232 D C -1.377 174.876 176.300 -0.077 0.000 1.156 232 D CA -2.201 51.772 54.000 -0.044 0.000 0.874 232 D CB 1.195 41.977 40.800 -0.029 0.000 1.034 232 D HN 0.124 nan 8.370 nan 0.000 0.502 233 P HA -0.144 nan 4.420 nan 0.000 0.218 233 P C 1.149 178.411 177.300 -0.063 0.000 1.149 233 P CA 0.758 63.815 63.100 -0.071 0.000 0.817 233 P CB 0.666 32.335 31.700 -0.052 0.000 0.785 234 R N -0.361 120.099 120.500 -0.066 0.000 2.057 234 R HA 0.078 4.415 4.340 -0.005 0.000 0.224 234 R C 2.756 179.029 176.300 -0.044 0.000 1.136 234 R CA 1.503 57.566 56.100 -0.062 0.000 0.968 234 R CB -1.568 28.672 30.300 -0.099 0.000 0.863 234 R HN 0.226 nan 8.270 nan 0.000 0.433 235 G N 0.995 109.736 108.800 -0.100 0.000 2.448 235 G HA2 -0.226 3.732 3.960 -0.005 0.000 0.219 235 G HA3 -0.226 3.732 3.960 -0.005 0.000 0.219 235 G C 1.381 176.440 174.900 0.266 0.000 1.127 235 G CA 1.084 46.153 45.100 -0.052 0.000 0.766 235 G HN 0.456 nan 8.290 nan 0.000 0.552 236 S N 0.031 115.760 115.700 0.048 0.000 2.556 236 S HA 0.235 4.702 4.470 -0.005 0.000 0.216 236 S C 1.176 175.707 174.600 -0.115 0.000 0.970 236 S CA 0.404 58.511 58.200 -0.154 0.000 0.912 236 S CB -0.074 62.641 63.200 -0.808 0.000 0.790 236 S HN 0.447 nan 8.310 nan 0.000 0.504 237 S N 1.773 117.481 115.700 0.013 0.000 2.576 237 S HA 0.571 5.038 4.470 -0.005 0.000 0.276 237 S C -0.096 174.559 174.600 0.092 0.000 1.339 237 S CA -0.252 57.964 58.200 0.026 0.000 1.039 237 S CB 1.016 64.232 63.200 0.026 0.000 0.902 237 S HN 1.002 nan 8.310 nan 0.000 0.516 238 V N -0.454 119.498 119.914 0.064 0.000 2.686 238 V HA 0.659 4.776 4.120 -0.005 0.000 0.306 238 V C -2.761 173.359 176.094 0.043 0.000 1.065 238 V CA -2.070 60.270 62.300 0.067 0.000 0.894 238 V CB 0.178 32.048 31.823 0.078 0.000 1.004 238 V HN 0.828 nan 8.190 nan 0.000 0.424 239 P HA 0.306 nan 4.420 nan 0.000 0.270 239 P C 0.208 177.545 177.300 0.062 0.000 1.221 239 P CA -0.300 62.822 63.100 0.037 0.000 0.788 239 P CB 0.286 32.002 31.700 0.026 0.000 0.904 240 I N -1.865 118.742 120.570 0.061 0.000 2.752 240 I HA 0.073 4.240 4.170 -0.005 0.000 0.287 240 I C 0.383 176.605 176.117 0.176 0.000 1.188 240 I CA -0.035 61.343 61.300 0.131 0.000 1.427 240 I CB 0.340 38.360 38.000 0.032 0.000 1.365 240 I HN 0.164 nan 8.210 nan 0.000 0.585 241 D N 6.039 126.594 120.400 0.258 0.000 2.455 241 D HA 0.014 4.651 4.640 -0.005 0.000 0.234 241 D C 0.948 177.387 176.300 0.231 0.000 1.224 241 D CA -0.236 53.867 54.000 0.171 0.000 0.999 241 D CB 0.644 41.501 40.800 0.095 0.000 1.072 241 D HN 0.722 nan 8.370 nan 0.000 0.514 242 L N 4.354 125.682 121.223 0.176 0.000 2.011 242 L HA -0.266 4.071 4.340 -0.005 0.000 0.225 242 L C 2.142 179.101 176.870 0.149 0.000 1.084 242 L CA 2.385 57.324 54.840 0.165 0.000 0.791 242 L CB -0.698 41.412 42.059 0.085 0.000 0.898 242 L HN 0.539 nan 8.230 nan 0.000 0.440 243 E N -1.154 119.091 120.200 0.075 0.000 2.086 243 E HA -0.256 4.091 4.350 -0.005 0.000 0.200 243 E C 2.001 178.599 176.600 -0.003 0.000 1.012 243 E CA 2.342 58.759 56.400 0.029 0.000 0.812 243 E CB -0.227 29.475 29.700 0.002 0.000 0.743 243 E HN 0.419 nan 8.360 nan 0.000 0.453 244 V N -0.324 119.556 119.914 -0.057 0.000 2.594 244 V HA -0.218 3.899 4.120 -0.005 0.000 0.253 244 V C 1.575 177.505 176.094 -0.274 0.000 1.069 244 V CA 1.862 64.034 62.300 -0.215 0.000 1.082 244 V CB -0.555 31.065 31.823 -0.338 0.000 0.680 244 V HN 0.442 nan 8.190 nan 0.000 0.469 245 W N -1.354 119.987 121.300 0.068 0.000 2.539 245 W HA 0.071 4.726 4.660 -0.008 0.000 0.281 245 W C 2.277 178.884 176.519 0.146 0.000 1.220 245 W CA 0.435 57.870 57.345 0.151 0.000 1.332 245 W CB -0.391 29.108 29.460 0.064 0.000 1.095 245 W HN -0.100 nan 8.180 nan 0.000 0.571 246 V N 0.649 120.705 119.914 0.237 0.000 2.515 246 V HA -0.280 3.837 4.120 -0.005 0.000 0.250 246 V C 2.118 178.229 176.094 0.027 0.000 1.058 246 V CA 2.135 64.498 62.300 0.105 0.000 1.064 246 V CB -0.602 31.257 31.823 0.059 0.000 0.675 246 V HN 0.240 nan 8.190 nan 0.000 0.461 247 E N -0.131 120.071 120.200 0.003 0.000 2.051 247 E HA -0.228 4.119 4.350 -0.005 0.000 0.192 247 E C 2.086 178.618 176.600 -0.112 0.000 0.991 247 E CA 1.556 57.921 56.400 -0.058 0.000 0.799 247 E CB -0.060 29.586 29.700 -0.091 0.000 0.748 247 E HN 0.537 nan 8.360 nan 0.000 0.449 248 M N -0.802 118.698 119.600 -0.166 0.000 2.441 248 M HA 0.100 4.577 4.480 -0.005 0.000 0.244 248 M C -0.203 175.646 176.300 -0.751 0.000 1.122 248 M CA 0.243 55.299 55.300 -0.407 0.000 1.041 248 M CB 0.751 33.045 32.600 -0.511 0.000 1.438 248 M HN -0.018 nan 8.290 nan 0.000 0.484 249 F N -0.385 119.473 119.950 -0.153 0.000 2.566 249 F HA 0.299 4.822 4.527 -0.007 0.000 0.347 249 F C -1.765 173.574 175.800 -0.768 0.000 1.515 249 F CA -1.816 55.812 58.000 -0.620 0.000 1.103 249 F CB 0.097 38.943 39.000 -0.258 0.000 1.385 249 F HN -0.104 nan 8.300 nan 0.000 0.560 250 P HA -0.221 nan 4.420 nan 0.000 0.216 250 P C 1.615 178.820 177.300 -0.160 0.000 1.150 250 P CA 1.644 64.633 63.100 -0.185 0.000 0.837 250 P CB -0.225 31.466 31.700 -0.014 0.000 0.786 251 F N -1.354 118.713 119.950 0.194 0.000 2.494 251 F HA 0.044 4.569 4.527 -0.003 0.000 0.298 251 F C 1.793 177.600 175.800 0.012 0.000 1.106 251 F CA 0.531 58.634 58.000 0.171 0.000 1.452 251 F CB -1.617 37.602 39.000 0.366 0.000 1.085 251 F HN -0.207 nan 8.300 nan 0.000 0.569 252 L N 0.055 121.173 121.223 -0.175 0.000 2.857 252 L HA 0.183 4.521 4.340 -0.005 0.000 0.249 252 L C 2.002 178.817 176.870 -0.092 0.000 1.172 252 L CA 0.015 54.788 54.840 -0.111 0.000 0.980 252 L CB -0.204 41.821 42.059 -0.056 0.000 1.299 252 L HN 0.178 nan 8.230 nan 0.000 0.535 253 E N 1.590 121.745 120.200 -0.074 0.000 2.086 253 E HA -0.241 4.107 4.350 -0.005 0.000 0.200 253 E C -0.699 175.875 176.600 -0.043 0.000 1.012 253 E CA 1.695 58.072 56.400 -0.039 0.000 0.812 253 E CB -0.342 29.346 29.700 -0.019 0.000 0.743 253 E HN 0.336 nan 8.360 nan 0.000 0.453 254 P HA -0.160 nan 4.420 nan 0.000 0.216 254 P C 1.213 178.473 177.300 -0.067 0.000 1.153 254 P CA 1.382 64.445 63.100 -0.061 0.000 0.858 254 P CB 0.016 31.667 31.700 -0.082 0.000 0.789 255 C N -2.075 117.177 119.300 -0.081 0.000 2.475 255 C HA 0.024 4.481 4.460 -0.005 0.000 0.279 255 C C 2.563 177.505 174.990 -0.080 0.000 1.322 255 C CA 0.256 59.225 59.018 -0.082 0.000 1.734 255 C CB -1.806 25.886 27.740 -0.080 0.000 2.005 255 C HN 0.153 nan 8.230 nan 0.000 0.495 256 L N 0.928 122.108 121.223 -0.072 0.000 2.046 256 L HA -0.070 4.267 4.340 -0.005 0.000 0.208 256 L C 2.249 179.095 176.870 -0.041 0.000 1.077 256 L CA 1.610 56.411 54.840 -0.065 0.000 0.747 256 L CB -0.984 41.063 42.059 -0.020 0.000 0.896 256 L HN 0.330 nan 8.230 nan 0.000 0.432 257 I N -0.727 119.826 120.570 -0.030 0.000 2.264 257 I HA -0.280 3.887 4.170 -0.005 0.000 0.248 257 I C 2.300 178.400 176.117 -0.028 0.000 1.111 257 I CA 0.995 62.283 61.300 -0.019 0.000 1.382 257 I CB -0.173 37.816 38.000 -0.018 0.000 1.060 257 I HN 0.298 nan 8.210 nan 0.000 0.418 258 E N 0.739 120.914 120.200 -0.042 0.000 2.107 258 E HA -0.113 4.234 4.350 -0.005 0.000 0.191 258 E C 2.310 178.880 176.600 -0.050 0.000 0.982 258 E CA 1.270 57.643 56.400 -0.045 0.000 0.809 258 E CB -0.319 29.348 29.700 -0.055 0.000 0.756 258 E HN 0.471 nan 8.360 nan 0.000 0.459 259 A N 1.406 124.186 122.820 -0.067 0.000 2.019 259 A HA -0.021 4.296 4.320 -0.005 0.000 0.219 259 A C 2.312 179.861 177.584 -0.059 0.000 1.164 259 A CA 1.605 53.594 52.037 -0.081 0.000 0.644 259 A CB -0.380 18.540 19.000 -0.133 0.000 0.805 259 A HN 0.228 nan 8.150 nan 0.000 0.449 260 A N -0.451 122.346 122.820 -0.038 0.000 2.168 260 A HA -0.025 4.292 4.320 -0.005 0.000 0.215 260 A C 1.927 179.506 177.584 -0.008 0.000 1.152 260 A CA 1.319 53.349 52.037 -0.011 0.000 0.716 260 A CB -0.262 18.743 19.000 0.009 0.000 0.794 260 A HN 0.530 nan 8.150 nan 0.000 0.465 261 K N -0.462 119.928 120.400 -0.017 0.000 2.400 261 K HA 0.206 4.524 4.320 -0.005 0.000 0.194 261 K C -0.311 176.281 176.600 -0.013 0.000 1.033 261 K CA -0.004 56.275 56.287 -0.013 0.000 1.021 261 K CB -0.022 32.468 32.500 -0.017 0.000 0.808 261 K HN 0.408 nan 8.250 nan 0.000 0.505 262 L N 2.445 123.657 121.223 -0.018 0.000 2.515 262 L HA 0.074 4.411 4.340 -0.005 0.000 0.281 262 L C 0.905 177.773 176.870 -0.004 0.000 1.131 262 L CA 0.064 54.896 54.840 -0.015 0.000 0.905 262 L CB 0.270 42.316 42.059 -0.023 0.000 1.246 262 L HN 0.014 nan 8.230 nan 0.000 0.463 263 K N 0.607 121.008 120.400 0.000 0.000 2.432 263 K HA -0.037 4.281 4.320 -0.005 0.000 0.196 263 K C 1.478 178.085 176.600 0.013 0.000 1.038 263 K CA 1.004 57.296 56.287 0.007 0.000 0.986 263 K CB 0.077 32.580 32.500 0.005 0.000 0.782 263 K HN 0.696 nan 8.250 nan 0.000 0.485 264 T N -1.933 112.629 114.554 0.014 0.000 3.105 264 T HA 0.322 4.669 4.350 -0.005 0.000 0.253 264 T C 0.718 175.435 174.700 0.029 0.000 1.047 264 T CA -0.479 61.635 62.100 0.023 0.000 0.944 264 T CB 0.168 69.053 68.868 0.029 0.000 1.016 264 T HN 0.072 nan 8.240 nan 0.000 0.544 265 A N 1.761 124.595 122.820 0.023 0.000 2.555 265 A HA 0.515 4.832 4.320 -0.005 0.000 0.233 265 A C 0.428 178.039 177.584 0.046 0.000 1.060 265 A CA -0.056 51.997 52.037 0.026 0.000 0.759 265 A CB 0.115 19.120 19.000 0.009 0.000 0.995 265 A HN 0.614 nan 8.150 nan 0.000 0.506 266 R N -0.415 120.118 120.500 0.055 0.000 2.725 266 R HA 0.329 4.666 4.340 -0.005 0.000 0.277 266 R C -1.802 174.567 176.300 0.115 0.000 0.987 266 R CA -0.612 55.535 56.100 0.080 0.000 0.901 266 R CB 1.906 32.236 30.300 0.049 0.000 1.207 266 R HN 0.765 nan 8.270 nan 0.000 0.463 267 Y N 2.597 122.911 120.300 0.023 0.000 2.518 267 Y HA 0.198 4.748 4.550 0.001 0.000 0.344 267 Y C -0.861 175.060 175.900 0.034 0.000 0.982 267 Y CA -0.300 57.822 58.100 0.036 0.000 1.234 267 Y CB 0.609 39.096 38.460 0.045 0.000 1.114 267 Y HN 0.440 nan 8.280 nan 0.000 0.515 268 D N 6.219 126.497 120.400 -0.203 0.000 2.163 268 D HA 0.289 4.926 4.640 -0.005 0.000 0.248 268 D C -0.535 175.653 176.300 -0.186 0.000 1.035 268 D CA -0.424 53.503 54.000 -0.122 0.000 0.872 268 D CB 1.957 42.730 40.800 -0.045 0.000 1.183 268 D HN 0.559 nan 8.370 nan 0.000 0.445 269 K N 0.668 121.027 120.400 -0.070 0.000 2.288 269 K HA 0.577 4.894 4.320 -0.005 0.000 0.234 269 K C -0.699 175.929 176.600 0.046 0.000 1.037 269 K CA -0.842 55.404 56.287 -0.067 0.000 0.914 269 K CB 1.466 33.905 32.500 -0.102 0.000 1.197 269 K HN 0.476 nan 8.250 nan 0.000 0.471 270 Y N -1.737 118.524 120.300 -0.065 0.000 2.655 270 Y HA 0.480 5.027 4.550 -0.005 0.000 0.336 270 Y C -1.337 174.534 175.900 -0.048 0.000 1.154 270 Y CA -1.263 56.820 58.100 -0.028 0.000 1.055 270 Y CB 1.168 39.646 38.460 0.031 0.000 1.295 270 Y HN 0.676 nan 8.280 nan 0.000 0.465 271 E N -0.069 120.240 120.200 0.181 0.000 2.393 271 E HA 0.682 5.029 4.350 -0.005 0.000 0.273 271 E C -1.445 175.335 176.600 0.300 0.000 0.918 271 E CA -1.159 55.305 56.400 0.107 0.000 0.773 271 E CB 2.567 32.274 29.700 0.011 0.000 1.275 271 E HN 0.803 nan 8.360 nan 0.000 0.451 272 T N -0.927 113.829 114.554 0.336 0.000 2.912 272 T HA 0.665 5.012 4.350 -0.005 0.000 0.288 272 T C -0.459 174.373 174.700 0.221 0.000 1.030 272 T CA -0.693 61.597 62.100 0.318 0.000 1.020 272 T CB 1.634 70.738 68.868 0.394 0.000 1.056 272 T HN 0.425 nan 8.240 nan 0.000 0.480 273 T N 1.893 116.550 114.554 0.171 0.000 2.928 273 T HA 0.575 4.922 4.350 -0.005 0.000 0.296 273 T C -1.039 173.751 174.700 0.151 0.000 1.000 273 T CA -0.851 61.329 62.100 0.133 0.000 0.989 273 T CB 1.599 70.507 68.868 0.067 0.000 1.005 273 T HN 0.802 nan 8.240 nan 0.000 0.442 274 K N 3.853 124.347 120.400 0.156 0.000 2.507 274 K HA 0.657 4.974 4.320 -0.005 0.000 0.252 274 K C -1.222 175.487 176.600 0.181 0.000 0.943 274 K CA -0.715 55.682 56.287 0.183 0.000 0.808 274 K CB 1.018 33.605 32.500 0.145 0.000 1.142 274 K HN 0.503 nan 8.250 nan 0.000 0.426 275 L N 3.031 124.400 121.223 0.243 0.000 2.334 275 L HA 0.327 4.664 4.340 -0.005 0.000 0.272 275 L C 1.084 178.080 176.870 0.210 0.000 1.020 275 L CA -0.896 54.087 54.840 0.238 0.000 0.812 275 L CB 1.510 43.717 42.059 0.247 0.000 1.264 275 L HN 0.804 nan 8.230 nan 0.000 0.439 276 D N -0.681 119.842 120.400 0.205 0.000 2.264 276 D HA -0.073 4.564 4.640 -0.005 0.000 0.208 276 D C 0.587 176.960 176.300 0.122 0.000 0.966 276 D CA 0.625 54.706 54.000 0.135 0.000 0.864 276 D CB 0.349 41.227 40.800 0.129 0.000 0.933 276 D HN 0.345 nan 8.370 nan 0.000 0.499 277 S N -2.098 113.754 115.700 0.255 0.000 2.567 277 S HA 0.424 4.891 4.470 -0.005 0.000 0.270 277 S C -1.613 173.241 174.600 0.423 0.000 1.152 277 S CA -0.812 57.533 58.200 0.242 0.000 0.835 277 S CB 0.342 63.733 63.200 0.318 0.000 1.115 277 S HN 0.073 nan 8.310 nan 0.000 0.459 278 W N 2.067 123.435 121.300 0.112 0.000 3.008 278 W HA 0.326 4.983 4.660 -0.004 0.000 0.355 278 W C 0.860 177.508 176.519 0.216 0.000 1.095 278 W CA 0.245 57.615 57.345 0.041 0.000 1.738 278 W CB -0.520 28.983 29.460 0.072 0.000 1.091 278 W HN 0.818 nan 8.180 nan 0.000 0.574 279 T N -1.105 113.779 114.554 0.551 0.000 2.896 279 T HA 0.790 5.137 4.350 -0.005 0.000 0.297 279 T C -1.139 173.830 174.700 0.449 0.000 1.108 279 T CA -0.894 61.493 62.100 0.479 0.000 1.004 279 T CB 3.218 72.324 68.868 0.397 0.000 1.159 279 T HN -0.141 nan 8.240 nan 0.000 0.499 280 R N 0.460 121.157 120.500 0.328 0.000 2.659 280 R HA 0.565 4.902 4.340 -0.005 0.000 0.290 280 R C 0.696 177.078 176.300 0.137 0.000 1.253 280 R CA 1.055 57.266 56.100 0.186 0.000 1.010 280 R CB 0.544 30.914 30.300 0.117 0.000 1.236 280 R HN 1.597 nan 8.270 nan 0.000 0.413 281 G N 3.621 112.483 108.800 0.104 0.000 2.591 281 G HA2 -0.402 3.555 3.960 -0.005 0.000 0.298 281 G HA3 -0.402 3.555 3.960 -0.005 0.000 0.298 281 G C 0.076 175.033 174.900 0.095 0.000 1.195 281 G CA 0.512 45.663 45.100 0.084 0.000 0.989 281 G HN 0.553 nan 8.290 nan 0.000 0.551 282 K N 0.080 120.529 120.400 0.082 0.000 2.437 282 K HA 0.443 4.760 4.320 -0.005 0.000 0.198 282 K C 0.070 176.709 176.600 0.065 0.000 1.024 282 K CA -0.008 56.325 56.287 0.075 0.000 1.148 282 K CB 0.789 33.333 32.500 0.073 0.000 0.860 282 K HN 0.248 nan 8.250 nan 0.000 0.515 283 V N 1.478 121.448 119.914 0.095 0.000 2.398 283 V HA 0.517 4.634 4.120 -0.005 0.000 0.286 283 V C -0.349 175.825 176.094 0.134 0.000 1.026 283 V CA -0.973 61.388 62.300 0.101 0.000 0.868 283 V CB 1.379 33.288 31.823 0.144 0.000 0.982 283 V HN 0.162 nan 8.190 nan 0.000 0.443 284 A N 5.523 128.375 122.820 0.054 0.000 2.343 284 A HA 0.850 5.167 4.320 -0.005 0.000 0.308 284 A C -1.260 176.342 177.584 0.030 0.000 1.092 284 A CA -0.539 51.536 52.037 0.064 0.000 0.751 284 A CB 1.084 19.966 19.000 -0.196 0.000 1.203 284 A HN 0.609 nan 8.150 nan 0.000 0.452 285 L N 2.743 124.024 121.223 0.097 0.000 2.289 285 L HA 0.637 4.975 4.340 -0.005 0.000 0.285 285 L C 0.283 177.124 176.870 -0.049 0.000 1.049 285 L CA -0.195 54.606 54.840 -0.064 0.000 0.804 285 L CB 1.229 43.136 42.059 -0.253 0.000 1.195 285 L HN 0.714 nan 8.230 nan 0.000 0.428 286 V N 0.591 120.432 119.914 -0.123 0.000 3.040 286 V HA 1.069 5.186 4.120 -0.005 0.000 0.312 286 V C 0.284 176.232 176.094 -0.243 0.000 1.115 286 V CA -0.025 62.209 62.300 -0.110 0.000 0.998 286 V CB 1.142 32.974 31.823 0.015 0.000 1.042 286 V HN 1.101 nan 8.190 nan 0.000 0.433 287 G N 2.161 110.784 108.800 -0.295 0.000 2.562 287 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.250 287 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.250 287 G C 0.178 174.640 174.900 -0.729 0.000 1.269 287 G CA 0.768 45.633 45.100 -0.392 0.000 0.919 287 G HN 1.043 nan 8.290 nan 0.000 0.574 288 D N 0.404 120.581 120.400 -0.372 0.000 2.190 288 D HA 0.039 4.676 4.640 -0.005 0.000 0.200 288 D C 2.771 178.907 176.300 -0.273 0.000 0.992 288 D CA 2.373 56.204 54.000 -0.281 0.000 0.854 288 D CB -0.716 40.018 40.800 -0.109 0.000 0.936 288 D HN 0.950 nan 8.370 nan 0.000 0.462 289 A N 0.242 122.908 122.820 -0.257 0.000 2.024 289 A HA -0.034 4.283 4.320 -0.005 0.000 0.220 289 A C 2.150 179.564 177.584 -0.284 0.000 1.164 289 A CA 2.210 54.119 52.037 -0.214 0.000 0.643 289 A CB -0.276 18.615 19.000 -0.182 0.000 0.806 289 A HN 0.271 nan 8.150 nan 0.000 0.451 290 A N -1.237 121.311 122.820 -0.453 0.000 2.055 290 A HA 0.332 4.650 4.320 -0.005 0.000 0.205 290 A C 1.099 178.481 177.584 -0.337 0.000 1.235 290 A CA 1.080 52.796 52.037 -0.536 0.000 0.822 290 A CB -0.036 18.377 19.000 -0.978 0.000 0.903 290 A HN 0.885 nan 8.150 nan 0.000 0.473 291 H N -2.739 116.182 119.070 -0.248 0.000 3.074 291 H HA 0.696 5.249 4.556 -0.005 0.000 0.227 291 H C -0.042 175.282 175.328 -0.006 0.000 1.365 291 H CA -0.653 55.350 56.048 -0.076 0.000 1.078 291 H CB -1.207 28.511 29.762 -0.074 0.000 2.347 291 H HN 0.289 nan 8.280 nan 0.000 0.567 292 A N 2.033 124.838 122.820 -0.025 0.000 2.587 292 A HA 0.403 4.720 4.320 -0.005 0.000 0.235 292 A C 0.647 178.329 177.584 0.162 0.000 1.044 292 A CA 0.557 52.631 52.037 0.062 0.000 0.754 292 A CB -0.291 18.745 19.000 0.060 0.000 0.968 292 A HN 0.789 nan 8.150 nan 0.000 0.509 293 M N 1.256 120.957 119.600 0.169 0.000 2.744 293 M HA 0.619 5.096 4.480 -0.005 0.000 0.283 293 M C -0.747 175.640 176.300 0.145 0.000 1.275 293 M CA -0.800 54.603 55.300 0.173 0.000 0.796 293 M CB 1.257 33.936 32.600 0.133 0.000 1.739 293 M HN 0.398 nan 8.290 nan 0.000 0.454 294 C N 2.456 121.845 119.300 0.150 0.000 2.644 294 C HA 0.286 4.743 4.460 -0.005 0.000 0.417 294 C C -0.831 174.126 174.990 -0.055 0.000 1.304 294 C CA -0.399 58.665 59.018 0.077 0.000 2.035 294 C CB 0.291 28.149 27.740 0.197 0.000 2.673 294 C HN 0.638 nan 8.230 nan 0.000 0.602 295 P HA -0.028 nan 4.420 nan 0.000 0.242 295 P C 1.122 178.440 177.300 0.029 0.000 1.197 295 P CA 1.154 64.198 63.100 -0.092 0.000 0.765 295 P CB 0.036 31.625 31.700 -0.186 0.000 0.936 296 A N 1.385 124.242 122.820 0.063 0.000 1.896 296 A HA -0.187 4.130 4.320 -0.005 0.000 0.220 296 A C 2.163 179.823 177.584 0.126 0.000 1.206 296 A CA 1.684 53.802 52.037 0.135 0.000 0.647 296 A CB -1.570 17.529 19.000 0.164 0.000 0.828 296 A HN 0.248 nan 8.150 nan 0.000 0.455 297 L N -1.422 119.821 121.223 0.033 0.000 2.591 297 L HA 0.271 4.608 4.340 -0.005 0.000 0.228 297 L C 1.332 178.289 176.870 0.144 0.000 1.133 297 L CA 0.220 55.071 54.840 0.017 0.000 0.880 297 L CB -0.513 41.439 42.059 -0.179 0.000 1.033 297 L HN 0.577 nan 8.230 nan 0.000 0.450 298 A N 0.644 123.587 122.820 0.205 0.000 2.560 298 A HA -0.233 4.085 4.320 -0.005 0.000 0.299 298 A C 1.155 178.949 177.584 0.350 0.000 1.484 298 A CA 0.762 52.992 52.037 0.321 0.000 0.749 298 A CB -1.178 18.116 19.000 0.489 0.000 1.072 298 A HN 0.527 nan 8.150 nan 0.000 0.426 299 Q N -1.642 118.257 119.800 0.165 0.000 2.127 299 Q HA 0.183 4.520 4.340 -0.005 0.000 0.222 299 Q C 1.910 177.990 176.000 0.133 0.000 0.794 299 Q CA 0.855 56.729 55.803 0.119 0.000 1.010 299 Q CB 0.269 28.999 28.738 -0.014 0.000 1.170 299 Q HN 0.910 nan 8.270 nan 0.000 0.479 300 G N 1.059 109.947 108.800 0.147 0.000 2.514 300 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.217 300 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.217 300 G C 1.309 176.327 174.900 0.197 0.000 1.198 300 G CA 1.321 46.519 45.100 0.164 0.000 0.780 300 G HN 0.413 nan 8.290 nan 0.000 0.565 301 A N 0.534 123.466 122.820 0.186 0.000 1.970 301 A HA 0.290 4.607 4.320 -0.005 0.000 0.216 301 A C 2.664 180.340 177.584 0.152 0.000 1.170 301 A CA 1.775 53.921 52.037 0.182 0.000 0.645 301 A CB -0.882 18.189 19.000 0.119 0.000 0.816 301 A HN 0.550 nan 8.150 nan 0.000 0.447 302 G N -0.481 108.414 108.800 0.158 0.000 2.459 302 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.217 302 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.217 302 G C 1.601 176.584 174.900 0.139 0.000 1.183 302 G CA 1.417 46.609 45.100 0.153 0.000 0.776 302 G HN 0.499 nan 8.290 nan 0.000 0.552 303 C N 0.874 120.249 119.300 0.126 0.000 2.440 303 C HA 0.223 4.680 4.460 -0.005 0.000 0.278 303 C C 3.540 178.627 174.990 0.160 0.000 1.295 303 C CA 0.676 59.741 59.018 0.077 0.000 1.738 303 C CB -0.978 26.723 27.740 -0.065 0.000 1.987 303 C HN 0.583 nan 8.230 nan 0.000 0.492 304 A N 0.399 123.384 122.820 0.275 0.000 1.883 304 A HA -0.221 4.096 4.320 -0.005 0.000 0.217 304 A C 2.141 179.859 177.584 0.224 0.000 1.186 304 A CA 2.030 54.241 52.037 0.290 0.000 0.624 304 A CB -0.577 18.551 19.000 0.214 0.000 0.822 304 A HN 0.603 nan 8.150 nan 0.000 0.444 305 M N -0.972 118.741 119.600 0.188 0.000 2.132 305 M HA -0.111 4.366 4.480 -0.005 0.000 0.263 305 M C 2.129 178.556 176.300 0.211 0.000 1.065 305 M CA 1.231 56.633 55.300 0.169 0.000 1.122 305 M CB -0.420 32.240 32.600 0.101 0.000 1.365 305 M HN 0.249 nan 8.290 nan 0.000 0.411 306 V N 1.126 121.162 119.914 0.203 0.000 2.287 306 V HA -0.289 3.828 4.120 -0.005 0.000 0.248 306 V C 2.037 178.344 176.094 0.355 0.000 1.053 306 V CA 1.883 64.340 62.300 0.261 0.000 1.027 306 V CB -0.828 31.140 31.823 0.242 0.000 0.646 306 V HN 0.475 nan 8.190 nan 0.000 0.447 307 N N 0.516 119.416 118.700 0.333 0.000 2.120 307 N HA -0.122 4.615 4.740 -0.005 0.000 0.188 307 N C 1.858 177.696 175.510 0.546 0.000 1.024 307 N CA 1.721 55.068 53.050 0.495 0.000 0.852 307 N CB -0.593 38.148 38.487 0.424 0.000 1.003 307 N HN 0.495 nan 8.380 nan 0.000 0.424 308 A N 0.282 123.298 122.820 0.327 0.000 1.933 308 A HA -0.103 4.214 4.320 -0.005 0.000 0.218 308 A C 2.110 179.767 177.584 0.121 0.000 1.175 308 A CA 0.882 53.012 52.037 0.155 0.000 0.628 308 A CB -0.860 18.207 19.000 0.112 0.000 0.814 308 A HN 0.296 nan 8.150 nan 0.000 0.444 309 F N 1.130 121.135 119.950 0.091 0.000 2.163 309 F HA -0.094 4.430 4.527 -0.005 0.000 0.297 309 F C 2.489 178.346 175.800 0.095 0.000 1.094 309 F CA 1.737 59.774 58.000 0.062 0.000 1.290 309 F CB -0.206 38.836 39.000 0.069 0.000 1.017 309 F HN 0.185 nan 8.300 nan 0.000 0.483 310 S N 0.754 116.648 115.700 0.322 0.000 2.399 310 S HA -0.172 4.295 4.470 -0.005 0.000 0.231 310 S C 1.887 176.589 174.600 0.169 0.000 1.022 310 S CA 1.193 59.584 58.200 0.318 0.000 0.983 310 S CB -0.638 62.874 63.200 0.521 0.000 0.803 310 S HN 0.411 nan 8.310 nan 0.000 0.480 311 L N 2.546 123.725 121.223 -0.073 0.000 2.042 311 L HA -0.124 4.213 4.340 -0.005 0.000 0.210 311 L C 2.376 179.006 176.870 -0.399 0.000 1.076 311 L CA 2.196 56.625 54.840 -0.684 0.000 0.749 311 L CB -1.005 40.440 42.059 -1.024 0.000 0.893 311 L HN 0.405 nan 8.230 nan 0.000 0.432 312 S N -1.544 113.937 115.700 -0.365 0.000 2.402 312 S HA -0.233 4.234 4.470 -0.005 0.000 0.229 312 S C 1.842 176.311 174.600 -0.218 0.000 1.021 312 S CA 1.114 59.113 58.200 -0.336 0.000 0.974 312 S CB -0.644 62.311 63.200 -0.408 0.000 0.800 312 S HN 0.688 nan 8.310 nan 0.000 0.484 313 Q N 1.087 120.749 119.800 -0.230 0.000 2.050 313 Q HA -0.097 4.240 4.340 -0.005 0.000 0.202 313 Q C 1.729 177.730 176.000 0.002 0.000 0.980 313 Q CA 1.533 57.275 55.803 -0.102 0.000 0.840 313 Q CB -0.319 28.394 28.738 -0.042 0.000 0.898 313 Q HN 0.610 nan 8.270 nan 0.000 0.424 314 D N 0.577 120.999 120.400 0.037 0.000 2.263 314 D HA -0.091 4.546 4.640 -0.005 0.000 0.208 314 D C 1.429 177.770 176.300 0.068 0.000 0.971 314 D CA 0.812 54.864 54.000 0.087 0.000 0.867 314 D CB 0.166 41.069 40.800 0.172 0.000 0.929 314 D HN 0.250 nan 8.370 nan 0.000 0.492 315 L N 0.758 122.006 121.223 0.042 0.000 2.627 315 L HA 0.003 4.340 4.340 -0.005 0.000 0.233 315 L C 1.281 178.243 176.870 0.153 0.000 1.144 315 L CA 0.392 55.307 54.840 0.125 0.000 0.892 315 L CB 0.206 42.364 42.059 0.165 0.000 1.039 315 L HN -0.227 nan 8.230 nan 0.000 0.442 316 E N -0.240 120.015 120.200 0.091 0.000 2.558 316 E HA 0.044 4.391 4.350 -0.005 0.000 0.205 316 E C 0.910 177.541 176.600 0.051 0.000 1.006 316 E CA 0.119 56.561 56.400 0.070 0.000 0.961 316 E CB 0.534 30.264 29.700 0.050 0.000 1.044 316 E HN 0.318 nan 8.360 nan 0.000 0.465 317 E N -0.249 119.985 120.200 0.056 0.000 2.474 317 E HA 0.089 4.436 4.350 -0.005 0.000 0.194 317 E C 1.157 177.779 176.600 0.037 0.000 1.041 317 E CA 0.451 56.880 56.400 0.048 0.000 0.874 317 E CB 0.587 30.321 29.700 0.057 0.000 0.914 317 E HN 0.337 nan 8.360 nan 0.000 0.498 318 G N 1.841 110.660 108.800 0.033 0.000 2.157 318 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.248 318 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.248 318 G C 0.521 175.435 174.900 0.023 0.000 0.979 318 G CA 0.626 45.737 45.100 0.019 0.000 0.650 318 G HN 0.406 nan 8.290 nan 0.000 0.529 319 S N -0.301 115.421 115.700 0.038 0.000 2.745 319 S HA 0.817 5.284 4.470 -0.005 0.000 0.292 319 S C 0.687 175.316 174.600 0.048 0.000 1.133 319 S CA 0.458 58.683 58.200 0.041 0.000 0.998 319 S CB 1.610 64.840 63.200 0.050 0.000 1.087 319 S HN 1.807 nan 8.310 nan 0.000 0.551 320 S N 0.074 115.802 115.700 0.048 0.000 2.579 320 S HA 0.158 4.625 4.470 -0.005 0.000 0.275 320 S C 1.221 175.867 174.600 0.078 0.000 1.345 320 S CA -0.579 57.653 58.200 0.054 0.000 1.031 320 S CB 0.360 63.589 63.200 0.047 0.000 0.892 320 S HN 0.650 nan 8.310 nan 0.000 0.529 321 V N 2.169 122.139 119.914 0.094 0.000 2.332 321 V HA -0.177 3.940 4.120 -0.005 0.000 0.248 321 V C 2.592 178.744 176.094 0.097 0.000 1.055 321 V CA 2.401 64.772 62.300 0.118 0.000 1.038 321 V CB -1.326 30.585 31.823 0.148 0.000 0.651 321 V HN 0.891 nan 8.190 nan 0.000 0.450 322 E N 0.185 120.437 120.200 0.087 0.000 2.058 322 E HA -0.205 4.142 4.350 -0.005 0.000 0.194 322 E C 2.003 178.660 176.600 0.095 0.000 0.997 322 E CA 1.617 58.070 56.400 0.088 0.000 0.801 322 E CB -0.312 29.431 29.700 0.072 0.000 0.746 322 E HN 0.593 nan 8.360 nan 0.000 0.450 323 D N -0.128 120.322 120.400 0.083 0.000 2.149 323 D HA -0.058 4.579 4.640 -0.005 0.000 0.201 323 D C 1.835 178.197 176.300 0.104 0.000 0.972 323 D CA 1.198 55.248 54.000 0.083 0.000 0.835 323 D CB -0.246 40.593 40.800 0.065 0.000 0.966 323 D HN 0.190 nan 8.370 nan 0.000 0.476 324 A N 1.179 124.062 122.820 0.106 0.000 1.902 324 A HA -0.132 4.185 4.320 -0.005 0.000 0.217 324 A C 2.380 180.068 177.584 0.175 0.000 1.181 324 A CA 0.880 52.990 52.037 0.122 0.000 0.623 324 A CB -0.727 18.334 19.000 0.102 0.000 0.818 324 A HN 0.181 nan 8.150 nan 0.000 0.443 325 L N 0.049 121.373 121.223 0.169 0.000 2.046 325 L HA -0.168 4.170 4.340 -0.005 0.000 0.208 325 L C 2.746 179.836 176.870 0.367 0.000 1.077 325 L CA 1.806 56.808 54.840 0.270 0.000 0.747 325 L CB -0.930 41.252 42.059 0.205 0.000 0.896 325 L HN 0.492 nan 8.230 nan 0.000 0.432 326 V N -2.554 117.495 119.914 0.224 0.000 2.515 326 V HA -0.101 4.016 4.120 -0.005 0.000 0.250 326 V C 2.583 178.754 176.094 0.129 0.000 1.058 326 V CA 1.419 63.815 62.300 0.161 0.000 1.064 326 V CB -0.992 30.892 31.823 0.101 0.000 0.675 326 V HN 0.281 nan 8.190 nan 0.000 0.461 327 A N -0.024 122.886 122.820 0.150 0.000 1.930 327 A HA -0.179 4.138 4.320 -0.005 0.000 0.217 327 A C 1.915 179.597 177.584 0.164 0.000 1.175 327 A CA 1.749 53.860 52.037 0.123 0.000 0.627 327 A CB -1.100 17.973 19.000 0.122 0.000 0.815 327 A HN 0.902 nan 8.150 nan 0.000 0.443 328 W N 0.844 122.168 121.300 0.039 0.000 2.354 328 W HA -0.181 4.476 4.660 -0.005 0.000 0.315 328 W C 1.982 178.527 176.519 0.043 0.000 1.206 328 W CA 1.919 59.297 57.345 0.056 0.000 1.290 328 W CB -0.394 29.115 29.460 0.082 0.000 1.152 328 W HN 0.468 nan 8.180 nan 0.000 0.489 329 E N -0.592 119.490 120.200 -0.196 0.000 2.058 329 E HA -0.234 4.113 4.350 -0.005 0.000 0.194 329 E C 2.069 178.379 176.600 -0.484 0.000 0.997 329 E CA 2.361 58.385 56.400 -0.628 0.000 0.801 329 E CB -0.421 29.041 29.700 -0.398 0.000 0.746 329 E HN 0.198 nan 8.360 nan 0.000 0.450 330 T N 0.558 114.965 114.554 -0.245 0.000 2.720 330 T HA -0.208 4.139 4.350 -0.005 0.000 0.268 330 T C 1.841 176.432 174.700 -0.182 0.000 1.037 330 T CA 1.620 63.604 62.100 -0.193 0.000 1.144 330 T CB -0.241 68.572 68.868 -0.091 0.000 0.864 330 T HN 0.199 nan 8.240 nan 0.000 0.444 331 R N -0.098 120.317 120.500 -0.141 0.000 2.057 331 R HA 0.059 4.396 4.340 -0.005 0.000 0.229 331 R C 2.197 178.398 176.300 -0.164 0.000 1.136 331 R CA 1.264 57.304 56.100 -0.100 0.000 0.952 331 R CB -0.266 30.030 30.300 -0.007 0.000 0.848 331 R HN 0.265 nan 8.270 nan 0.000 0.430 332 I N 0.597 121.018 120.570 -0.249 0.000 3.035 332 I HA 0.044 4.212 4.170 -0.005 0.000 0.271 332 I C 2.356 178.288 176.117 -0.309 0.000 1.190 332 I CA 0.403 61.546 61.300 -0.262 0.000 1.472 332 I CB -0.194 37.695 38.000 -0.186 0.000 1.116 332 I HN 0.106 nan 8.210 nan 0.000 0.443 333 R N 1.143 121.346 120.500 -0.496 0.000 2.103 333 R HA -0.185 4.152 4.340 -0.005 0.000 0.242 333 R C -0.603 175.493 176.300 -0.341 0.000 1.142 333 R CA 2.095 57.823 56.100 -0.619 0.000 0.960 333 R CB -1.410 28.218 30.300 -1.121 0.000 0.858 333 R HN 0.210 nan 8.270 nan 0.000 0.439 334 P HA -0.187 nan 4.420 nan 0.000 0.216 334 P C 1.040 178.257 177.300 -0.138 0.000 1.154 334 P CA 1.563 64.552 63.100 -0.185 0.000 0.865 334 P CB -0.084 31.524 31.700 -0.153 0.000 0.789 335 I N -1.525 118.955 120.570 -0.150 0.000 2.208 335 I HA -0.251 3.916 4.170 -0.005 0.000 0.245 335 I C 2.035 178.092 176.117 -0.099 0.000 1.097 335 I CA 1.718 62.946 61.300 -0.121 0.000 1.363 335 I CB -1.111 36.763 38.000 -0.211 0.000 1.051 335 I HN 0.015 nan 8.210 nan 0.000 0.413 336 T N -0.141 114.355 114.554 -0.095 0.000 2.812 336 T HA -0.132 4.215 4.350 -0.005 0.000 0.264 336 T C 1.509 176.183 174.700 -0.044 0.000 1.042 336 T CA 1.257 63.304 62.100 -0.088 0.000 1.140 336 T CB -0.235 68.568 68.868 -0.109 0.000 0.870 336 T HN 0.279 nan 8.240 nan 0.000 0.445 337 D N 1.135 121.513 120.400 -0.036 0.000 2.104 337 D HA -0.042 4.595 4.640 -0.005 0.000 0.194 337 D C 2.410 178.682 176.300 -0.047 0.000 0.994 337 D CA 1.012 54.997 54.000 -0.026 0.000 0.830 337 D CB -0.181 40.580 40.800 -0.065 0.000 0.959 337 D HN 0.303 nan 8.370 nan 0.000 0.452 338 R N -0.064 120.394 120.500 -0.071 0.000 2.075 338 R HA -0.067 4.271 4.340 -0.005 0.000 0.232 338 R C 2.523 178.764 176.300 -0.098 0.000 1.126 338 R CA 0.890 56.941 56.100 -0.082 0.000 0.963 338 R CB -0.752 29.496 30.300 -0.087 0.000 0.858 338 R HN 0.244 nan 8.270 nan 0.000 0.435 339 C N 1.012 120.255 119.300 -0.096 0.000 2.432 339 C HA -0.137 4.320 4.460 -0.005 0.000 0.277 339 C C 2.839 177.767 174.990 -0.103 0.000 1.249 339 C CA 1.160 60.107 59.018 -0.119 0.000 1.725 339 C CB -0.760 26.919 27.740 -0.102 0.000 2.028 339 C HN 0.518 nan 8.230 nan 0.000 0.477 340 Q N 0.264 120.032 119.800 -0.053 0.000 2.084 340 Q HA -0.128 4.209 4.340 -0.005 0.000 0.202 340 Q C 2.252 178.232 176.000 -0.033 0.000 0.978 340 Q CA 2.022 57.818 55.803 -0.012 0.000 0.844 340 Q CB -0.298 28.467 28.738 0.044 0.000 0.898 340 Q HN 0.733 nan 8.270 nan 0.000 0.426 341 A N 0.792 123.582 122.820 -0.050 0.000 1.873 341 A HA -0.153 4.165 4.320 -0.005 0.000 0.215 341 A C 1.986 179.516 177.584 -0.091 0.000 1.186 341 A CA 1.273 53.274 52.037 -0.060 0.000 0.616 341 A CB -0.738 18.228 19.000 -0.057 0.000 0.823 341 A HN 0.481 nan 8.150 nan 0.000 0.442 342 L N -0.214 120.924 121.223 -0.141 0.000 2.046 342 L HA -0.075 4.262 4.340 -0.005 0.000 0.208 342 L C 2.577 179.270 176.870 -0.296 0.000 1.077 342 L CA 2.495 57.196 54.840 -0.231 0.000 0.747 342 L CB -0.833 41.029 42.059 -0.328 0.000 0.896 342 L HN 0.341 nan 8.230 nan 0.000 0.432 343 S N -0.726 114.828 115.700 -0.243 0.000 2.382 343 S HA -0.122 4.345 4.470 -0.005 0.000 0.228 343 S C 2.019 176.604 174.600 -0.024 0.000 1.027 343 S CA 1.189 59.288 58.200 -0.168 0.000 0.991 343 S CB -0.732 62.411 63.200 -0.095 0.000 0.823 343 S HN 0.661 nan 8.310 nan 0.000 0.469 344 G N 0.950 109.732 108.800 -0.031 0.000 2.408 344 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.217 344 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.217 344 G C 1.212 176.103 174.900 -0.015 0.000 1.150 344 G CA 0.985 46.066 45.100 -0.031 0.000 0.776 344 G HN 0.498 nan 8.290 nan 0.000 0.542 345 D N -0.228 120.176 120.400 0.006 0.000 2.144 345 D HA -0.084 4.553 4.640 -0.005 0.000 0.200 345 D C 2.093 178.497 176.300 0.174 0.000 0.978 345 D CA 0.702 54.738 54.000 0.059 0.000 0.833 345 D CB -0.197 40.641 40.800 0.064 0.000 0.961 345 D HN 0.277 nan 8.370 nan 0.000 0.470 346 Y N 1.520 121.792 120.300 -0.047 0.000 2.181 346 Y HA -0.104 4.443 4.550 -0.005 0.000 0.288 346 Y C 2.514 178.434 175.900 0.035 0.000 1.146 346 Y CA 0.465 58.544 58.100 -0.035 0.000 1.164 346 Y CB -0.955 37.463 38.460 -0.070 0.000 0.982 346 Y HN -0.089 nan 8.280 nan 0.000 0.515 347 A N -0.103 122.858 122.820 0.234 0.000 1.858 347 A HA -0.124 4.193 4.320 -0.005 0.000 0.216 347 A C 2.518 180.215 177.584 0.189 0.000 1.190 347 A CA 2.124 54.303 52.037 0.237 0.000 0.617 347 A CB -1.299 17.846 19.000 0.242 0.000 0.827 347 A HN 0.375 nan 8.150 nan 0.000 0.443 348 A N -0.079 122.799 122.820 0.097 0.000 1.933 348 A HA -0.165 4.153 4.320 -0.005 0.000 0.218 348 A C 1.680 179.299 177.584 0.060 0.000 1.175 348 A CA 1.710 53.780 52.037 0.056 0.000 0.628 348 A CB -0.471 18.512 19.000 -0.029 0.000 0.814 348 A HN 0.556 nan 8.150 nan 0.000 0.444 349 N N -0.923 117.802 118.700 0.041 0.000 2.280 349 N HA 0.070 4.807 4.740 -0.005 0.000 0.192 349 N C -0.208 175.288 175.510 -0.023 0.000 1.109 349 N CA 0.144 53.190 53.050 -0.006 0.000 0.855 349 N CB 0.095 38.556 38.487 -0.042 0.000 0.974 349 N HN 0.418 nan 8.380 nan 0.000 0.482 350 R N 0.060 120.595 120.500 0.058 0.000 3.502 350 R HA -0.169 4.168 4.340 -0.005 0.000 0.266 350 R C 0.700 176.884 176.300 -0.193 0.000 1.077 350 R CA 0.408 56.547 56.100 0.065 0.000 0.718 350 R CB -2.184 28.209 30.300 0.154 0.000 1.120 350 R HN 0.111 nan 8.270 nan 0.000 0.457 351 S N 0.312 115.867 115.700 -0.241 0.000 2.402 351 S HA -0.152 4.315 4.470 -0.005 0.000 0.233 351 S C 1.812 176.125 174.600 -0.479 0.000 1.030 351 S CA 1.362 59.287 58.200 -0.458 0.000 1.003 351 S CB 0.003 62.686 63.200 -0.862 0.000 0.813 351 S HN 0.403 nan 8.310 nan 0.000 0.477 352 L N 1.863 122.886 121.223 -0.334 0.000 2.191 352 L HA -0.105 4.232 4.340 -0.005 0.000 0.212 352 L C 2.590 179.231 176.870 -0.381 0.000 1.103 352 L CA 1.246 55.985 54.840 -0.168 0.000 0.769 352 L CB -0.810 41.404 42.059 0.259 0.000 0.908 352 L HN 0.448 nan 8.230 nan 0.000 0.438 353 S N -0.591 114.489 115.700 -1.034 0.000 2.474 353 S HA -0.151 4.316 4.470 -0.005 0.000 0.235 353 S C 1.748 176.017 174.600 -0.553 0.000 0.997 353 S CA 0.692 58.002 58.200 -1.483 0.000 0.949 353 S CB -0.176 62.078 63.200 -1.578 0.000 0.766 353 S HN 0.455 nan 8.310 nan 0.000 0.517 354 K N 0.961 121.144 120.400 -0.361 0.000 2.314 354 K HA 0.336 4.653 4.320 -0.005 0.000 0.198 354 K C 1.164 177.703 176.600 -0.103 0.000 1.045 354 K CA 0.363 56.536 56.287 -0.190 0.000 0.988 354 K CB -0.293 32.097 32.500 -0.183 0.000 0.783 354 K HN 0.541 nan 8.250 nan 0.000 0.484 355 G N 1.585 110.334 108.800 -0.085 0.000 2.781 355 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.683 355 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.683 355 G C -0.534 174.372 174.900 0.011 0.000 1.390 355 G CA -0.276 44.842 45.100 0.031 0.000 0.850 355 G HN 0.435 nan 8.290 nan 0.000 0.557 356 N N -1.263 117.482 118.700 0.075 0.000 2.721 356 N HA -0.191 4.546 4.740 -0.005 0.000 0.249 356 N C 1.276 176.802 175.510 0.028 0.000 1.072 356 N CA 1.063 54.152 53.050 0.065 0.000 0.710 356 N CB -0.274 38.233 38.487 0.032 0.000 0.993 356 N HN 0.536 nan 8.380 nan 0.000 0.547 357 M N -0.890 118.704 119.600 -0.011 0.000 2.428 357 M HA 0.166 4.643 4.480 -0.005 0.000 0.239 357 M C -0.123 176.120 176.300 -0.096 0.000 1.121 357 M CA 0.463 55.687 55.300 -0.127 0.000 1.019 357 M CB -0.268 32.110 32.600 -0.371 0.000 1.485 357 M HN 0.102 nan 8.290 nan 0.000 0.484 358 F N 1.931 121.928 119.950 0.078 0.000 2.626 358 F HA 0.118 4.642 4.527 -0.005 0.000 0.353 358 F C 1.470 177.299 175.800 0.048 0.000 1.230 358 F CA -0.424 57.601 58.000 0.043 0.000 1.298 358 F CB -0.322 38.719 39.000 0.069 0.000 1.670 358 F HN 0.037 nan 8.300 nan 0.000 0.633 359 T N -1.211 113.409 114.554 0.109 0.000 2.732 359 T HA 0.210 4.557 4.350 -0.005 0.000 0.287 359 T C -1.631 173.095 174.700 0.042 0.000 0.993 359 T CA -1.675 60.470 62.100 0.075 0.000 0.966 359 T CB 1.098 69.995 68.868 0.048 0.000 1.047 359 T HN 0.048 nan 8.240 nan 0.000 0.527 360 P HA -0.038 nan 4.420 nan 0.000 0.215 360 P C 1.685 178.960 177.300 -0.040 0.000 1.153 360 P CA 1.620 64.722 63.100 0.002 0.000 0.853 360 P CB -0.365 31.333 31.700 -0.003 0.000 0.788 361 A N -0.089 122.699 122.820 -0.053 0.000 1.902 361 A HA -0.116 4.201 4.320 -0.005 0.000 0.217 361 A C 2.318 179.821 177.584 -0.136 0.000 1.181 361 A CA 2.106 54.089 52.037 -0.090 0.000 0.623 361 A CB -1.616 17.337 19.000 -0.078 0.000 0.818 361 A HN 0.190 nan 8.150 nan 0.000 0.443 362 A N -0.877 121.853 122.820 -0.151 0.000 1.933 362 A HA 0.048 4.365 4.320 -0.005 0.000 0.218 362 A C 1.664 179.109 177.584 -0.231 0.000 1.175 362 A CA 1.495 53.372 52.037 -0.267 0.000 0.628 362 A CB -0.398 18.426 19.000 -0.294 0.000 0.814 362 A HN 0.388 nan 8.150 nan 0.000 0.444 363 L N 0.163 121.295 121.223 -0.152 0.000 2.627 363 L HA 0.094 4.431 4.340 -0.005 0.000 0.233 363 L C 1.836 178.645 176.870 -0.100 0.000 1.144 363 L CA 0.970 55.694 54.840 -0.193 0.000 0.892 363 L CB -0.860 41.122 42.059 -0.128 0.000 1.039 363 L HN 0.593 nan 8.230 nan 0.000 0.442 364 E N 0.689 120.846 120.200 -0.072 0.000 2.049 364 E HA -0.305 4.042 4.350 -0.005 0.000 0.198 364 E C 2.218 178.911 176.600 0.155 0.000 1.007 364 E CA 1.676 58.090 56.400 0.024 0.000 0.809 364 E CB 0.146 29.821 29.700 -0.043 0.000 0.749 364 E HN 0.475 nan 8.360 nan 0.000 0.450 365 A N 1.034 123.875 122.820 0.035 0.000 1.902 365 A HA -0.107 4.210 4.320 -0.005 0.000 0.217 365 A C 2.397 180.043 177.584 0.105 0.000 1.181 365 A CA 1.951 54.026 52.037 0.064 0.000 0.623 365 A CB -0.809 18.167 19.000 -0.040 0.000 0.818 365 A HN 0.444 nan 8.150 nan 0.000 0.443 366 A N -0.238 122.558 122.820 -0.040 0.000 1.933 366 A HA -0.159 4.158 4.320 -0.005 0.000 0.218 366 A C 2.210 179.949 177.584 0.259 0.000 1.175 366 A CA 1.468 53.510 52.037 0.008 0.000 0.628 366 A CB -0.439 18.361 19.000 -0.333 0.000 0.814 366 A HN 0.560 nan 8.150 nan 0.000 0.444 367 R N -2.335 118.311 120.500 0.244 0.000 2.189 367 R HA -0.041 4.296 4.340 -0.005 0.000 0.218 367 R C 0.212 176.770 176.300 0.430 0.000 1.074 367 R CA 0.340 56.630 56.100 0.317 0.000 0.991 367 R CB -0.299 30.188 30.300 0.311 0.000 0.883 367 R HN 0.571 nan 8.270 nan 0.000 0.457 368 Y N 2.308 122.753 120.300 0.241 0.000 2.526 368 Y HA -0.055 4.492 4.550 -0.005 0.000 0.330 368 Y C -0.309 175.650 175.900 0.098 0.000 1.156 368 Y CA -0.746 57.322 58.100 -0.053 0.000 1.419 368 Y CB 0.359 38.692 38.460 -0.211 0.000 1.250 368 Y HN -0.106 nan 8.280 nan 0.000 0.540 369 D N 9.107 129.080 120.400 -0.711 0.000 2.454 369 D HA 0.264 4.901 4.640 -0.005 0.000 0.225 369 D C -1.995 173.729 176.300 -0.960 0.000 1.081 369 D CA -2.635 51.039 54.000 -0.543 0.000 0.864 369 D CB 1.466 42.203 40.800 -0.105 0.000 1.040 369 D HN 0.339 nan 8.370 nan 0.000 0.517 370 P HA -0.130 nan 4.420 nan 0.000 0.220 370 P C 1.612 178.869 177.300 -0.072 0.000 1.148 370 P CA 0.640 63.568 63.100 -0.286 0.000 0.803 370 P CB 0.554 32.255 31.700 0.001 0.000 0.782 371 L N -0.544 120.586 121.223 -0.155 0.000 2.027 371 L HA -0.057 4.280 4.340 -0.005 0.000 0.206 371 L C 2.734 179.608 176.870 0.007 0.000 1.074 371 L CA 1.600 56.425 54.840 -0.024 0.000 0.745 371 L CB -0.686 41.320 42.059 -0.089 0.000 0.898 371 L HN -0.072 nan 8.230 nan 0.000 0.433 372 R N -0.294 120.168 120.500 -0.063 0.000 2.312 372 R HA 0.144 4.481 4.340 -0.005 0.000 0.205 372 R C 0.013 176.292 176.300 -0.034 0.000 0.904 372 R CA -0.199 55.883 56.100 -0.030 0.000 1.052 372 R CB 0.346 30.626 30.300 -0.033 0.000 1.014 372 R HN 0.161 nan 8.270 nan 0.000 0.503 373 R N 0.077 120.510 120.500 -0.112 0.000 3.336 373 R HA -0.135 4.202 4.340 -0.005 0.000 0.260 373 R C -0.883 175.430 176.300 0.021 0.000 1.032 373 R CA 0.594 56.684 56.100 -0.018 0.000 0.693 373 R CB -1.886 28.492 30.300 0.130 0.000 1.134 373 R HN 0.108 nan 8.270 nan 0.000 0.433 374 V N -0.334 119.494 119.914 -0.145 0.000 3.206 374 V HA 0.555 4.672 4.120 -0.005 0.000 0.305 374 V C -1.255 174.777 176.094 -0.103 0.000 1.257 374 V CA -1.093 61.196 62.300 -0.019 0.000 1.057 374 V CB 2.036 33.873 31.823 0.024 0.000 1.075 374 V HN 0.190 nan 8.190 nan 0.000 0.443 375 Y N 2.529 122.907 120.300 0.130 0.000 2.326 375 Y HA 0.680 5.227 4.550 -0.005 0.000 0.337 375 Y C 0.736 176.658 175.900 0.037 0.000 1.023 375 Y CA 0.572 58.752 58.100 0.133 0.000 1.143 375 Y CB 1.849 40.389 38.460 0.132 0.000 1.183 375 Y HN 0.684 nan 8.280 nan 0.000 0.485 376 S N 1.618 117.402 115.700 0.140 0.000 2.753 376 S HA 0.437 4.904 4.470 -0.005 0.000 0.302 376 S C -1.465 173.114 174.600 -0.036 0.000 1.104 376 S CA -0.700 57.460 58.200 -0.067 0.000 0.968 376 S CB 0.290 63.377 63.200 -0.188 0.000 1.278 376 S HN 0.698 nan 8.310 nan 0.000 0.549 377 W N 1.256 122.488 121.300 -0.114 0.000 7.300 377 W HA -0.106 4.552 4.660 -0.004 0.000 0.426 377 W C -2.267 174.243 176.519 -0.015 0.000 1.742 377 W CA -0.307 56.993 57.345 -0.074 0.000 1.175 377 W CB -1.936 27.444 29.460 -0.132 0.000 2.959 377 W HN 0.390 nan 8.180 nan 0.000 1.559 378 P HA -0.062 nan 4.420 nan 0.000 0.267 378 P C 0.340 177.707 177.300 0.111 0.000 1.200 378 P CA 0.686 63.833 63.100 0.079 0.000 0.772 378 P CB 0.916 32.630 31.700 0.024 0.000 0.855 379 Q N 0.000 119.852 119.800 0.087 0.000 2.315 379 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 379 Q CA 0.000 55.858 55.803 0.091 0.000 1.022 379 Q CB 0.000 28.791 28.738 0.089 0.000 1.108 379 Q HN 0.000 nan 8.270 nan 0.000 0.481