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 1ad1_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKTKIMGILN VTPDSFSDGG KFNNVESAVT RVKAMMDEGA DIIDVGGVST DATA SEQUENCE RPGHEMITVE EELNRVLPVV EAIVGFDVKI SVDTFRSEVA EACLKLGVDI DATA SEQUENCE INDQWAGLYD HRMFQVVAKY DAEIVLMHNG NGNRDEPVVE EMLTSLLAQA DATA SEQUENCE HQAKIAGIPS NKIWLDPGIG FAKTRNEEAE VMARLDELVA TEYPVLLATS DATA SEQUENCE RKRFTKEMMG YDTTPVERDE VTAATTAYGI MKGVRAVRVH NVELNAKLAK DATA SEQUENCE GIDFLKENEN ARHN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.723 174.700 0.039 0.000 1.109 2 T CA 0.000 62.116 62.100 0.026 0.000 1.349 2 T CB 0.000 68.875 68.868 0.012 0.000 0.612 3 K N 2.068 122.498 120.400 0.050 0.000 2.230 3 K HA 0.500 4.823 4.320 0.004 0.000 0.253 3 K C -0.468 176.176 176.600 0.074 0.000 1.008 3 K CA -0.173 56.149 56.287 0.059 0.000 0.910 3 K CB 0.109 32.644 32.500 0.059 0.000 0.994 3 K HN -0.014 nan 8.250 nan 0.000 0.495 4 T N 2.264 116.863 114.554 0.075 0.000 2.851 4 T HA 0.111 4.463 4.350 0.004 0.000 0.298 4 T C -0.307 174.446 174.700 0.088 0.000 0.977 4 T CA -0.450 61.704 62.100 0.091 0.000 1.126 4 T CB 0.491 69.404 68.868 0.076 0.000 0.916 4 T HN 0.386 nan 8.240 nan 0.000 0.529 5 K N 2.842 123.310 120.400 0.112 0.000 2.249 5 K HA 0.357 4.679 4.320 0.004 0.000 0.280 5 K C -0.266 176.347 176.600 0.022 0.000 1.033 5 K CA -0.670 55.657 56.287 0.067 0.000 0.946 5 K CB 0.709 33.254 32.500 0.075 0.000 1.005 5 K HN 0.373 nan 8.250 nan 0.000 0.469 6 I N 3.947 124.520 120.570 0.004 0.000 2.307 6 I HA 0.203 4.375 4.170 0.004 0.000 0.289 6 I C -0.129 175.963 176.117 -0.042 0.000 1.021 6 I CA -0.277 61.016 61.300 -0.011 0.000 1.224 6 I CB 0.846 38.847 38.000 0.002 0.000 1.376 6 I HN 0.668 nan 8.210 nan 0.000 0.470 7 M N 5.980 125.538 119.600 -0.070 0.000 2.061 7 M HA 0.524 5.006 4.480 0.004 0.000 0.346 7 M C 0.261 176.507 176.300 -0.089 0.000 1.112 7 M CA -0.352 54.889 55.300 -0.098 0.000 1.021 7 M CB 1.028 33.538 32.600 -0.151 0.000 1.530 7 M HN 0.683 nan 8.290 nan 0.000 0.437 8 G N 4.882 113.639 108.800 -0.072 0.000 2.572 8 G HA2 0.540 4.502 3.960 0.004 0.000 0.261 8 G HA3 0.540 4.502 3.960 0.004 0.000 0.261 8 G C -0.654 174.187 174.900 -0.098 0.000 1.197 8 G CA -0.717 44.340 45.100 -0.071 0.000 0.870 8 G HN 0.801 nan 8.290 nan 0.000 0.548 9 I N 0.370 120.866 120.570 -0.123 0.000 2.339 9 I HA 0.253 4.425 4.170 0.004 0.000 0.290 9 I C -0.787 175.289 176.117 -0.069 0.000 0.994 9 I CA -0.533 60.683 61.300 -0.141 0.000 1.191 9 I CB 1.877 39.693 38.000 -0.307 0.000 1.343 9 I HN 0.145 nan 8.210 nan 0.000 0.458 10 L N 7.630 128.825 121.223 -0.047 0.000 2.384 10 L HA 0.429 4.771 4.340 0.004 0.000 0.261 10 L C -0.416 176.448 176.870 -0.009 0.000 1.024 10 L CA -0.183 54.650 54.840 -0.012 0.000 0.899 10 L CB 0.521 42.587 42.059 0.010 0.000 1.243 10 L HN 0.452 nan 8.230 nan 0.000 0.449 11 N N 2.711 121.391 118.700 -0.032 0.000 2.430 11 N HA 0.176 4.918 4.740 0.004 0.000 0.265 11 N C 0.466 175.984 175.510 0.013 0.000 1.100 11 N CA 0.001 53.032 53.050 -0.032 0.000 0.961 11 N CB 1.553 39.994 38.487 -0.077 0.000 1.075 11 N HN 0.431 nan 8.380 nan 0.000 0.478 12 V N 0.468 120.459 119.914 0.128 0.000 3.214 12 V HA 0.258 4.380 4.120 0.004 0.000 0.330 12 V C 0.642 176.947 176.094 0.351 0.000 1.403 12 V CA -0.396 62.096 62.300 0.321 0.000 1.143 12 V CB -0.900 31.042 31.823 0.198 0.000 1.098 12 V HN 0.640 nan 8.190 nan 0.000 0.463 13 T N -1.296 113.414 114.554 0.259 0.000 2.870 13 T HA 0.375 4.727 4.350 0.004 0.000 0.300 13 T C -1.292 173.630 174.700 0.370 0.000 0.989 13 T CA -0.938 61.295 62.100 0.223 0.000 1.139 13 T CB 1.268 70.227 68.868 0.151 0.000 0.920 13 T HN 0.187 nan 8.240 nan 0.000 0.537 14 P HA -0.205 nan 4.420 nan 0.000 0.216 14 P C 1.508 178.988 177.300 0.299 0.000 1.157 14 P CA 1.489 64.719 63.100 0.217 0.000 0.880 14 P CB 0.025 31.774 31.700 0.081 0.000 0.791 15 D N -0.766 119.753 120.400 0.199 0.000 2.219 15 D HA -0.119 4.523 4.640 0.004 0.000 0.205 15 D C 1.616 177.999 176.300 0.139 0.000 0.970 15 D CA 1.568 55.655 54.000 0.145 0.000 0.851 15 D CB -0.802 40.052 40.800 0.090 0.000 0.943 15 D HN 0.268 nan 8.370 nan 0.000 0.488 16 S N -0.314 115.463 115.700 0.129 0.000 2.547 16 S HA -0.065 4.407 4.470 0.004 0.000 0.235 16 S C 0.526 175.051 174.600 -0.125 0.000 0.980 16 S CA -0.377 57.809 58.200 -0.024 0.000 0.941 16 S CB -0.881 62.254 63.200 -0.109 0.000 0.763 16 S HN 0.089 nan 8.310 nan 0.000 0.532 17 F N 3.297 123.268 119.950 0.035 0.000 2.445 17 F HA 0.347 4.876 4.527 0.004 0.000 0.359 17 F C 1.889 177.698 175.800 0.015 0.000 1.101 17 F CA -0.204 57.816 58.000 0.034 0.000 1.177 17 F CB 0.963 39.982 39.000 0.033 0.000 1.110 17 F HN 0.173 nan 8.300 nan 0.000 0.522 18 S N 1.075 116.860 115.700 0.141 0.000 2.380 18 S HA -0.202 4.270 4.470 0.004 0.000 0.217 18 S C 0.772 175.409 174.600 0.062 0.000 1.036 18 S CA 1.245 59.494 58.200 0.081 0.000 1.050 18 S CB -0.399 62.840 63.200 0.066 0.000 1.016 18 S HN 0.602 nan 8.310 nan 0.000 0.419 19 D N 2.557 122.984 120.400 0.045 0.000 2.848 19 D HA 0.296 4.938 4.640 0.004 0.000 0.232 19 D C 1.123 177.372 176.300 -0.085 0.000 1.107 19 D CA 0.759 54.726 54.000 -0.054 0.000 1.020 19 D CB -0.774 39.923 40.800 -0.172 0.000 1.148 19 D HN 0.738 nan 8.370 nan 0.000 0.453 20 G N 0.897 109.682 108.800 -0.026 0.000 2.212 20 G HA2 -0.318 3.645 3.960 0.004 0.000 0.267 20 G HA3 -0.318 3.645 3.960 0.004 0.000 0.267 20 G C 1.119 175.990 174.900 -0.049 0.000 1.002 20 G CA 0.496 45.576 45.100 -0.033 0.000 0.729 20 G HN 0.888 nan 8.290 nan 0.000 0.517 21 G N -0.722 108.065 108.800 -0.022 0.000 2.143 21 G HA2 -0.327 3.636 3.960 0.004 0.000 0.249 21 G HA3 -0.327 3.636 3.960 0.004 0.000 0.249 21 G C 1.003 175.784 174.900 -0.199 0.000 0.981 21 G CA 1.349 46.382 45.100 -0.112 0.000 0.665 21 G HN 1.199 nan 8.290 nan 0.000 0.528 22 K N -0.693 119.561 120.400 -0.244 0.000 2.113 22 K HA 0.005 4.327 4.320 0.004 0.000 0.208 22 K C 1.154 177.581 176.600 -0.289 0.000 1.047 22 K CA 1.680 57.742 56.287 -0.375 0.000 0.928 22 K CB -0.196 31.900 32.500 -0.673 0.000 0.716 22 K HN 0.354 nan 8.250 nan 0.000 0.446 23 F N 0.636 120.576 119.950 -0.017 0.000 2.730 23 F HA 0.203 4.733 4.527 0.004 0.000 0.295 23 F C 0.178 175.901 175.800 -0.130 0.000 1.143 23 F CA -0.636 57.363 58.000 -0.002 0.000 1.367 23 F CB -0.437 38.623 39.000 0.101 0.000 0.970 23 F HN 0.025 nan 8.300 nan 0.000 0.514 24 N N 2.453 120.971 118.700 -0.303 0.000 2.868 24 N HA 0.136 4.878 4.740 0.004 0.000 0.252 24 N C -0.873 174.442 175.510 -0.324 0.000 1.130 24 N CA 0.030 52.601 53.050 -0.799 0.000 1.026 24 N CB -0.220 37.499 38.487 -1.282 0.000 1.335 24 N HN 0.328 nan 8.380 nan 0.000 0.516 25 N N -0.405 118.217 118.700 -0.130 0.000 3.020 25 N HA 0.089 4.831 4.740 0.004 0.000 0.248 25 N C 0.381 175.893 175.510 0.004 0.000 1.480 25 N CA -0.799 52.221 53.050 -0.051 0.000 0.874 25 N CB 0.717 39.195 38.487 -0.016 0.000 1.433 25 N HN -0.194 nan 8.380 nan 0.000 0.530 26 V N 0.008 119.923 119.914 0.001 0.000 2.343 26 V HA -0.163 3.960 4.120 0.004 0.000 0.247 26 V C 1.919 178.029 176.094 0.027 0.000 1.051 26 V CA 1.796 64.102 62.300 0.010 0.000 1.036 26 V CB -0.681 31.137 31.823 -0.009 0.000 0.654 26 V HN 0.666 nan 8.190 nan 0.000 0.451 27 E N 0.276 120.492 120.200 0.027 0.000 2.110 27 E HA -0.133 4.220 4.350 0.004 0.000 0.193 27 E C 2.496 179.115 176.600 0.032 0.000 0.988 27 E CA 1.513 57.931 56.400 0.031 0.000 0.804 27 E CB -0.326 29.388 29.700 0.023 0.000 0.745 27 E HN 0.598 nan 8.360 nan 0.000 0.458 28 S N 0.831 116.556 115.700 0.042 0.000 2.368 28 S HA -0.084 4.388 4.470 0.004 0.000 0.224 28 S C 2.097 176.742 174.600 0.076 0.000 1.029 28 S CA 0.965 59.188 58.200 0.039 0.000 0.988 28 S CB -0.175 63.093 63.200 0.114 0.000 0.838 28 S HN 0.398 nan 8.310 nan 0.000 0.462 29 A N 1.201 124.084 122.820 0.105 0.000 1.940 29 A HA -0.067 4.256 4.320 0.004 0.000 0.219 29 A C 2.308 179.953 177.584 0.101 0.000 1.176 29 A CA 1.496 53.600 52.037 0.111 0.000 0.631 29 A CB -0.881 18.180 19.000 0.101 0.000 0.814 29 A HN 0.346 nan 8.150 nan 0.000 0.446 30 V N -0.531 119.444 119.914 0.101 0.000 2.427 30 V HA -0.195 3.927 4.120 0.004 0.000 0.248 30 V C 2.721 178.898 176.094 0.139 0.000 1.051 30 V CA 2.383 64.786 62.300 0.172 0.000 1.048 30 V CB -1.069 30.856 31.823 0.170 0.000 0.666 30 V HN 0.609 nan 8.190 nan 0.000 0.456 31 T N -0.312 114.282 114.554 0.065 0.000 2.746 31 T HA -0.177 4.175 4.350 0.004 0.000 0.267 31 T C 2.079 176.790 174.700 0.018 0.000 1.039 31 T CA 1.474 63.584 62.100 0.017 0.000 1.142 31 T CB -0.198 68.653 68.868 -0.029 0.000 0.866 31 T HN 0.427 nan 8.240 nan 0.000 0.444 32 R N 0.339 120.861 120.500 0.037 0.000 2.073 32 R HA -0.035 4.308 4.340 0.004 0.000 0.234 32 R C 2.528 178.854 176.300 0.043 0.000 1.134 32 R CA 1.037 57.159 56.100 0.036 0.000 0.952 32 R CB -0.787 29.545 30.300 0.053 0.000 0.850 32 R HN 0.209 nan 8.270 nan 0.000 0.433 33 V N 1.529 121.491 119.914 0.080 0.000 2.343 33 V HA -0.264 3.858 4.120 0.004 0.000 0.247 33 V C 2.109 178.232 176.094 0.049 0.000 1.051 33 V CA 1.738 64.099 62.300 0.101 0.000 1.036 33 V CB -0.376 31.571 31.823 0.206 0.000 0.654 33 V HN 0.305 nan 8.190 nan 0.000 0.451 34 K N -0.034 120.370 120.400 0.006 0.000 2.097 34 K HA -0.129 4.193 4.320 0.004 0.000 0.206 34 K C 2.286 178.843 176.600 -0.072 0.000 1.049 34 K CA 1.429 57.649 56.287 -0.112 0.000 0.933 34 K CB -0.372 32.043 32.500 -0.141 0.000 0.717 34 K HN 0.492 nan 8.250 nan 0.000 0.442 35 A N 1.240 124.040 122.820 -0.034 0.000 1.873 35 A HA -0.156 4.166 4.320 0.004 0.000 0.215 35 A C 2.117 179.690 177.584 -0.019 0.000 1.186 35 A CA 1.433 53.454 52.037 -0.027 0.000 0.616 35 A CB -0.430 18.561 19.000 -0.015 0.000 0.823 35 A HN 0.171 nan 8.150 nan 0.000 0.442 36 M N -1.192 118.403 119.600 -0.007 0.000 2.159 36 M HA -0.149 4.333 4.480 0.004 0.000 0.263 36 M C 2.385 178.679 176.300 -0.010 0.000 1.063 36 M CA 1.604 56.902 55.300 -0.003 0.000 1.110 36 M CB -0.532 32.071 32.600 0.005 0.000 1.374 36 M HN 0.424 nan 8.290 nan 0.000 0.411 37 M N -0.135 119.454 119.600 -0.020 0.000 2.117 37 M HA -0.213 4.269 4.480 0.004 0.000 0.262 37 M C 1.736 178.015 176.300 -0.035 0.000 1.065 37 M CA 1.648 56.930 55.300 -0.030 0.000 1.114 37 M CB -0.646 31.917 32.600 -0.062 0.000 1.361 37 M HN 0.197 nan 8.290 nan 0.000 0.408 38 D N 0.543 120.917 120.400 -0.045 0.000 2.144 38 D HA -0.163 4.479 4.640 0.004 0.000 0.199 38 D C 1.480 177.767 176.300 -0.023 0.000 0.984 38 D CA 1.271 55.248 54.000 -0.039 0.000 0.834 38 D CB 0.071 40.844 40.800 -0.045 0.000 0.955 38 D HN 0.371 nan 8.370 nan 0.000 0.465 39 E N -1.310 118.880 120.200 -0.017 0.000 2.482 39 E HA 0.155 4.507 4.350 0.004 0.000 0.196 39 E C 1.117 177.715 176.600 -0.004 0.000 1.047 39 E CA 0.500 56.895 56.400 -0.008 0.000 0.869 39 E CB 0.235 29.933 29.700 -0.004 0.000 0.836 39 E HN 0.413 nan 8.360 nan 0.000 0.520 40 G N 0.677 109.473 108.800 -0.006 0.000 2.154 40 G HA2 -0.202 3.760 3.960 0.004 0.000 0.186 40 G HA3 -0.202 3.760 3.960 0.004 0.000 0.186 40 G C 0.243 175.144 174.900 0.001 0.000 1.000 40 G CA -0.218 44.882 45.100 -0.000 0.000 0.664 40 G HN 0.402 nan 8.290 nan 0.000 0.513 41 A N 0.171 122.990 122.820 -0.003 0.000 2.477 41 A HA 0.557 4.879 4.320 0.004 0.000 0.246 41 A C 1.077 178.660 177.584 -0.002 0.000 1.078 41 A CA 0.836 52.869 52.037 -0.006 0.000 0.770 41 A CB 0.339 19.334 19.000 -0.008 0.000 1.011 41 A HN 0.198 nan 8.150 nan 0.000 0.494 42 D N 0.988 121.385 120.400 -0.005 0.000 2.338 42 D HA 0.193 4.836 4.640 0.004 0.000 0.208 42 D C 0.127 176.420 176.300 -0.012 0.000 0.997 42 D CA 1.167 55.167 54.000 0.000 0.000 0.880 42 D CB 0.316 41.120 40.800 0.007 0.000 0.980 42 D HN 0.563 nan 8.370 nan 0.000 0.509 43 I N 1.033 121.582 120.570 -0.035 0.000 2.769 43 I HA 0.228 4.400 4.170 0.004 0.000 0.298 43 I C -1.002 175.085 176.117 -0.050 0.000 1.128 43 I CA -0.835 60.432 61.300 -0.054 0.000 1.031 43 I CB 3.149 41.081 38.000 -0.112 0.000 1.235 43 I HN -0.307 nan 8.210 nan 0.000 0.423 44 I N 3.048 123.593 120.570 -0.042 0.000 2.389 44 I HA 0.272 4.444 4.170 0.004 0.000 0.288 44 I C -0.774 175.308 176.117 -0.058 0.000 0.999 44 I CA -0.367 60.912 61.300 -0.035 0.000 1.129 44 I CB 1.313 39.314 38.000 0.001 0.000 1.288 44 I HN 0.507 nan 8.210 nan 0.000 0.444 45 D N 6.161 126.517 120.400 -0.074 0.000 2.396 45 D HA 0.344 4.987 4.640 0.004 0.000 0.225 45 D C -0.566 175.696 176.300 -0.063 0.000 1.121 45 D CA -0.075 53.874 54.000 -0.085 0.000 0.853 45 D CB 1.073 41.808 40.800 -0.108 0.000 1.043 45 D HN 0.151 nan 8.370 nan 0.000 0.500 46 V N 3.019 122.900 119.914 -0.055 0.000 2.407 46 V HA 0.805 4.928 4.120 0.004 0.000 0.278 46 V C 0.962 177.031 176.094 -0.042 0.000 1.037 46 V CA -0.595 61.683 62.300 -0.037 0.000 0.900 46 V CB 1.369 33.172 31.823 -0.035 0.000 0.983 46 V HN 0.614 nan 8.190 nan 0.000 0.459 47 G N 2.224 111.011 108.800 -0.023 0.000 2.701 47 G HA2 0.563 4.526 3.960 0.004 0.000 0.300 47 G HA3 0.563 4.526 3.960 0.004 0.000 0.300 47 G C 0.200 175.103 174.900 0.006 0.000 1.410 47 G CA 0.040 45.126 45.100 -0.023 0.000 1.014 47 G HN 0.925 nan 8.290 nan 0.000 0.509 48 G N -0.408 108.390 108.800 -0.004 0.000 3.274 48 G HA2 0.487 4.449 3.960 0.004 0.000 0.250 48 G HA3 0.487 4.449 3.960 0.004 0.000 0.250 48 G C 0.153 175.072 174.900 0.032 0.000 1.024 48 G CA 0.624 45.739 45.100 0.024 0.000 0.840 48 G HN 1.493 nan 8.290 nan 0.000 0.522 49 V N -2.783 117.146 119.914 0.024 0.000 3.078 49 V HA 0.891 5.014 4.120 0.004 0.000 0.311 49 V C -0.859 175.290 176.094 0.093 0.000 1.138 49 V CA -1.140 61.203 62.300 0.071 0.000 1.007 49 V CB 1.589 33.446 31.823 0.056 0.000 1.045 49 V HN 0.024 nan 8.190 nan 0.000 0.432 50 S N 0.221 115.976 115.700 0.090 0.000 2.536 50 S HA 0.632 5.104 4.470 0.004 0.000 0.287 50 S C 0.563 175.157 174.600 -0.010 0.000 1.101 50 S CA 0.232 58.412 58.200 -0.034 0.000 0.950 50 S CB 1.978 64.967 63.200 -0.352 0.000 1.056 50 S HN 1.494 nan 8.310 nan 0.000 0.481 51 T N 1.161 115.683 114.554 -0.053 0.000 3.163 51 T HA 0.326 4.678 4.350 0.004 0.000 0.252 51 T C 0.450 175.162 174.700 0.020 0.000 1.056 51 T CA -0.266 61.765 62.100 -0.115 0.000 0.947 51 T CB -0.258 68.260 68.868 -0.583 0.000 1.016 51 T HN 0.507 nan 8.240 nan 0.000 0.554 52 R N 2.277 122.768 120.500 -0.016 0.000 2.543 52 R HA 0.324 4.666 4.340 0.004 0.000 0.277 52 R C -2.654 173.766 176.300 0.199 0.000 1.074 52 R CA -1.698 54.424 56.100 0.037 0.000 1.076 52 R CB -0.136 30.072 30.300 -0.154 0.000 0.993 52 R HN 0.206 nan 8.270 nan 0.000 0.459 53 P HA -0.007 nan 4.420 nan 0.000 0.265 53 P C 0.448 177.861 177.300 0.189 0.000 1.193 53 P CA 0.715 63.918 63.100 0.173 0.000 0.765 53 P CB 0.712 32.485 31.700 0.121 0.000 0.823 54 G N 0.591 109.479 108.800 0.146 0.000 2.157 54 G HA2 -0.219 3.743 3.960 0.004 0.000 0.248 54 G HA3 -0.219 3.743 3.960 0.004 0.000 0.248 54 G C 0.160 175.080 174.900 0.034 0.000 0.979 54 G CA -0.130 45.014 45.100 0.075 0.000 0.650 54 G HN 0.603 nan 8.290 nan 0.000 0.529 55 H N 0.117 119.225 119.070 0.063 0.000 2.505 55 H HA 0.570 5.128 4.556 0.004 0.000 0.358 55 H C 0.622 175.995 175.328 0.076 0.000 1.304 55 H CA 0.049 56.138 56.048 0.068 0.000 1.393 55 H CB 0.675 30.487 29.762 0.083 0.000 1.591 55 H HN 0.328 nan 8.280 nan 0.000 0.595 56 E N 1.280 121.599 120.200 0.198 0.000 2.384 56 E HA 0.018 4.371 4.350 0.004 0.000 0.266 56 E C -0.711 175.986 176.600 0.162 0.000 1.012 56 E CA -0.349 56.135 56.400 0.139 0.000 0.901 56 E CB 0.416 30.187 29.700 0.119 0.000 0.967 56 E HN 0.316 nan 8.360 nan 0.000 0.435 57 M N 6.546 126.225 119.600 0.131 0.000 2.066 57 M HA 0.323 4.805 4.480 0.004 0.000 0.340 57 M C -0.129 176.236 176.300 0.109 0.000 1.053 57 M CA -0.524 54.861 55.300 0.142 0.000 0.983 57 M CB 0.195 32.873 32.600 0.131 0.000 1.520 57 M HN 0.455 nan 8.290 nan 0.000 0.428 58 I N 0.202 120.833 120.570 0.102 0.000 2.863 58 I HA 0.764 4.936 4.170 0.004 0.000 0.311 58 I C 0.592 176.736 176.117 0.045 0.000 1.026 58 I CA -0.783 60.554 61.300 0.062 0.000 1.077 58 I CB 1.960 39.986 38.000 0.043 0.000 1.262 58 I HN 0.629 nan 8.210 nan 0.000 0.461 59 T N 0.638 115.208 114.554 0.027 0.000 2.788 59 T HA 0.251 4.603 4.350 0.004 0.000 0.287 59 T C 1.078 175.769 174.700 -0.014 0.000 1.007 59 T CA -0.624 61.486 62.100 0.017 0.000 1.005 59 T CB 1.599 70.476 68.868 0.015 0.000 1.012 59 T HN 0.468 nan 8.240 nan 0.000 0.530 60 V N 0.889 120.791 119.914 -0.019 0.000 2.343 60 V HA -0.111 4.012 4.120 0.004 0.000 0.247 60 V C 2.879 178.947 176.094 -0.044 0.000 1.051 60 V CA 2.204 64.475 62.300 -0.049 0.000 1.036 60 V CB -0.939 30.863 31.823 -0.035 0.000 0.654 60 V HN 1.054 nan 8.190 nan 0.000 0.451 61 E N 0.122 120.307 120.200 -0.025 0.000 2.051 61 E HA -0.302 4.050 4.350 0.004 0.000 0.192 61 E C 2.206 178.791 176.600 -0.024 0.000 0.991 61 E CA 1.746 58.133 56.400 -0.023 0.000 0.799 61 E CB -0.001 29.691 29.700 -0.012 0.000 0.748 61 E HN 0.610 nan 8.360 nan 0.000 0.449 62 E N 1.284 121.473 120.200 -0.018 0.000 2.051 62 E HA -0.221 4.131 4.350 0.004 0.000 0.192 62 E C 1.890 178.475 176.600 -0.024 0.000 0.991 62 E CA 1.826 58.218 56.400 -0.014 0.000 0.799 62 E CB -0.300 29.400 29.700 -0.001 0.000 0.748 62 E HN 0.362 nan 8.360 nan 0.000 0.449 63 E N -0.228 119.947 120.200 -0.041 0.000 2.085 63 E HA -0.185 4.168 4.350 0.004 0.000 0.194 63 E C 2.232 178.796 176.600 -0.061 0.000 0.994 63 E CA 1.284 57.647 56.400 -0.062 0.000 0.801 63 E CB -0.212 29.417 29.700 -0.117 0.000 0.743 63 E HN 0.329 nan 8.360 nan 0.000 0.453 64 L N 0.964 122.149 121.223 -0.062 0.000 2.079 64 L HA -0.221 4.121 4.340 0.004 0.000 0.210 64 L C 2.295 179.138 176.870 -0.045 0.000 1.081 64 L CA 0.861 55.666 54.840 -0.059 0.000 0.752 64 L CB -0.474 41.552 42.059 -0.055 0.000 0.896 64 L HN 0.197 nan 8.230 nan 0.000 0.433 65 N N 0.230 118.909 118.700 -0.035 0.000 2.104 65 N HA -0.168 4.575 4.740 0.004 0.000 0.190 65 N C 1.919 177.413 175.510 -0.027 0.000 1.024 65 N CA 1.304 54.337 53.050 -0.029 0.000 0.853 65 N CB -0.163 38.311 38.487 -0.022 0.000 1.008 65 N HN 0.322 nan 8.380 nan 0.000 0.424 66 R N -0.089 120.398 120.500 -0.021 0.000 2.062 66 R HA 0.041 4.383 4.340 0.004 0.000 0.229 66 R C 2.079 178.373 176.300 -0.010 0.000 1.128 66 R CA 0.990 57.085 56.100 -0.008 0.000 0.960 66 R CB -0.220 30.085 30.300 0.008 0.000 0.855 66 R HN 0.061 nan 8.270 nan 0.000 0.432 67 V N 0.684 120.582 119.914 -0.027 0.000 2.426 67 V HA -0.125 3.997 4.120 0.004 0.000 0.242 67 V C 2.123 178.189 176.094 -0.048 0.000 1.036 67 V CA 0.864 63.142 62.300 -0.037 0.000 1.044 67 V CB -0.432 31.357 31.823 -0.057 0.000 0.688 67 V HN 0.116 nan 8.190 nan 0.000 0.462 68 L N 0.624 121.815 121.223 -0.054 0.000 1.997 68 L HA -0.131 4.211 4.340 0.004 0.000 0.216 68 L C 0.039 176.875 176.870 -0.056 0.000 1.074 68 L CA 2.645 57.450 54.840 -0.059 0.000 0.763 68 L CB -2.021 40.004 42.059 -0.057 0.000 0.890 68 L HN 0.301 nan 8.230 nan 0.000 0.434 69 P HA -0.098 nan 4.420 nan 0.000 0.218 69 P C 2.050 179.319 177.300 -0.051 0.000 1.149 69 P CA 0.952 64.025 63.100 -0.046 0.000 0.817 69 P CB 0.108 31.786 31.700 -0.036 0.000 0.785 70 V N -0.703 119.186 119.914 -0.042 0.000 2.379 70 V HA -0.158 3.964 4.120 0.004 0.000 0.245 70 V C 2.440 178.491 176.094 -0.070 0.000 1.044 70 V CA 1.468 63.744 62.300 -0.039 0.000 1.036 70 V CB -1.053 30.766 31.823 -0.006 0.000 0.664 70 V HN -0.048 nan 8.190 nan 0.000 0.453 71 V N 0.051 119.922 119.914 -0.072 0.000 2.255 71 V HA -0.327 3.795 4.120 0.004 0.000 0.247 71 V C 2.470 178.493 176.094 -0.118 0.000 1.051 71 V CA 2.499 64.744 62.300 -0.091 0.000 1.018 71 V CB -0.571 31.201 31.823 -0.086 0.000 0.641 71 V HN 0.663 nan 8.190 nan 0.000 0.445 72 E N 0.002 120.138 120.200 -0.106 0.000 2.097 72 E HA -0.264 4.088 4.350 0.004 0.000 0.196 72 E C 2.169 178.675 176.600 -0.158 0.000 1.000 72 E CA 1.510 57.843 56.400 -0.113 0.000 0.804 72 E CB -0.242 29.407 29.700 -0.085 0.000 0.740 72 E HN 0.589 nan 8.360 nan 0.000 0.454 73 A N 0.822 123.541 122.820 -0.168 0.000 2.015 73 A HA -0.095 4.228 4.320 0.004 0.000 0.219 73 A C 2.106 179.399 177.584 -0.485 0.000 1.163 73 A CA 1.391 53.289 52.037 -0.232 0.000 0.646 73 A CB -0.525 18.389 19.000 -0.144 0.000 0.806 73 A HN 0.540 nan 8.150 nan 0.000 0.448 74 I N -4.896 115.399 120.570 -0.460 0.000 4.070 74 I HA 0.229 4.401 4.170 0.004 0.000 0.328 74 I C 1.660 177.494 176.117 -0.473 0.000 1.298 74 I CA 0.241 61.117 61.300 -0.708 0.000 1.173 74 I CB 0.314 38.151 38.000 -0.271 0.000 1.051 74 I HN -0.077 nan 8.210 nan 0.000 0.409 75 V N 2.560 122.306 119.914 -0.279 0.000 2.720 75 V HA -0.111 4.011 4.120 0.004 0.000 0.256 75 V C 2.273 178.295 176.094 -0.119 0.000 1.082 75 V CA 2.309 64.518 62.300 -0.151 0.000 1.101 75 V CB -0.639 31.115 31.823 -0.114 0.000 0.693 75 V HN 0.650 nan 8.190 nan 0.000 0.479 76 G N -1.256 107.428 108.800 -0.194 0.000 2.623 76 G HA2 -0.013 3.949 3.960 0.004 0.000 0.214 76 G HA3 -0.013 3.949 3.960 0.004 0.000 0.214 76 G C 0.465 175.425 174.900 0.099 0.000 1.138 76 G CA -0.224 44.835 45.100 -0.067 0.000 0.794 76 G HN 0.403 nan 8.290 nan 0.000 0.535 77 F N 0.816 120.762 119.950 -0.007 0.000 2.490 77 F HA 0.225 4.755 4.527 0.004 0.000 0.336 77 F C 0.645 176.442 175.800 -0.005 0.000 1.178 77 F CA -1.757 56.239 58.000 -0.006 0.000 1.301 77 F CB 0.517 39.512 39.000 -0.008 0.000 1.175 77 F HN -0.075 nan 8.300 nan 0.000 0.593 78 D N 1.507 122.021 120.400 0.190 0.000 2.688 78 D HA 0.318 4.960 4.640 0.004 0.000 0.228 78 D C -0.943 175.403 176.300 0.076 0.000 1.116 78 D CA 0.364 54.421 54.000 0.094 0.000 1.023 78 D CB -0.152 40.677 40.800 0.048 0.000 1.100 78 D HN 0.245 nan 8.370 nan 0.000 0.487 79 V N 1.419 121.389 119.914 0.094 0.000 3.147 79 V HA 0.343 4.465 4.120 0.004 0.000 0.299 79 V C -1.095 175.028 176.094 0.049 0.000 1.302 79 V CA -0.988 61.352 62.300 0.066 0.000 1.015 79 V CB 2.147 34.019 31.823 0.082 0.000 1.086 79 V HN 0.077 nan 8.190 nan 0.000 0.437 80 K N 4.876 125.289 120.400 0.023 0.000 2.185 80 K HA 0.580 4.902 4.320 0.004 0.000 0.271 80 K C -0.913 175.679 176.600 -0.014 0.000 1.013 80 K CA -0.531 55.759 56.287 0.005 0.000 0.943 80 K CB 1.036 33.534 32.500 -0.004 0.000 0.998 80 K HN 0.437 nan 8.250 nan 0.000 0.468 81 I N 1.457 122.012 120.570 -0.026 0.000 2.406 81 I HA 0.171 4.343 4.170 0.004 0.000 0.290 81 I C 0.037 176.116 176.117 -0.064 0.000 0.999 81 I CA -0.294 60.980 61.300 -0.043 0.000 1.124 81 I CB 1.323 39.295 38.000 -0.046 0.000 1.289 81 I HN 0.510 nan 8.210 nan 0.000 0.441 82 S N 5.416 121.068 115.700 -0.080 0.000 2.532 82 S HA 0.789 5.261 4.470 0.004 0.000 0.301 82 S C -0.910 173.636 174.600 -0.091 0.000 1.083 82 S CA -0.403 57.738 58.200 -0.099 0.000 1.025 82 S CB 1.698 64.816 63.200 -0.137 0.000 1.056 82 S HN 0.309 nan 8.310 nan 0.000 0.494 83 V N 3.990 123.848 119.914 -0.094 0.000 2.531 83 V HA 0.382 4.504 4.120 0.004 0.000 0.301 83 V C -0.863 175.174 176.094 -0.096 0.000 1.034 83 V CA -0.923 61.322 62.300 -0.091 0.000 0.865 83 V CB 1.908 33.672 31.823 -0.098 0.000 0.995 83 V HN 0.876 nan 8.190 nan 0.000 0.424 84 D N 3.434 123.782 120.400 -0.088 0.000 2.383 84 D HA 0.314 4.957 4.640 0.004 0.000 0.245 84 D C 0.090 176.331 176.300 -0.098 0.000 1.263 84 D CA 0.628 54.578 54.000 -0.082 0.000 0.936 84 D CB 1.316 42.080 40.800 -0.060 0.000 1.053 84 D HN 0.578 nan 8.370 nan 0.000 0.507 85 T N 0.854 115.340 114.554 -0.114 0.000 2.932 85 T HA 0.391 4.743 4.350 0.004 0.000 0.318 85 T C -0.297 174.313 174.700 -0.150 0.000 1.265 85 T CA -0.723 61.238 62.100 -0.231 0.000 1.036 85 T CB 0.619 69.331 68.868 -0.260 0.000 1.209 85 T HN 0.197 nan 8.240 nan 0.000 0.484 86 F N 1.207 121.075 119.950 -0.135 0.000 2.688 86 F HA 0.602 5.131 4.527 0.004 0.000 0.310 86 F C 0.501 176.235 175.800 -0.111 0.000 1.098 86 F CA -0.938 56.999 58.000 -0.106 0.000 1.228 86 F CB 0.181 39.166 39.000 -0.026 0.000 1.042 86 F HN 0.132 nan 8.300 nan 0.000 0.557 87 R N 1.013 121.320 120.500 -0.322 0.000 2.393 87 R HA 0.269 4.611 4.340 0.004 0.000 0.315 87 R C 1.219 177.457 176.300 -0.102 0.000 0.952 87 R CA 0.176 56.184 56.100 -0.153 0.000 0.842 87 R CB 1.769 31.911 30.300 -0.262 0.000 1.163 87 R HN 0.308 nan 8.270 nan 0.000 0.450 88 S N 2.026 117.709 115.700 -0.028 0.000 2.400 88 S HA -0.218 4.254 4.470 0.004 0.000 0.232 88 S C 1.243 175.823 174.600 -0.033 0.000 1.025 88 S CA 1.208 59.389 58.200 -0.031 0.000 0.993 88 S CB -0.038 63.160 63.200 -0.002 0.000 0.808 88 S HN 0.655 nan 8.310 nan 0.000 0.478 89 E N 0.639 120.821 120.200 -0.030 0.000 2.106 89 E HA -0.048 4.304 4.350 0.004 0.000 0.192 89 E C 2.092 178.652 176.600 -0.067 0.000 0.984 89 E CA 1.210 57.590 56.400 -0.033 0.000 0.806 89 E CB -0.245 29.443 29.700 -0.021 0.000 0.750 89 E HN 0.463 nan 8.360 nan 0.000 0.458 90 V N 1.205 121.058 119.914 -0.102 0.000 2.379 90 V HA -0.215 3.908 4.120 0.004 0.000 0.245 90 V C 2.310 178.327 176.094 -0.129 0.000 1.044 90 V CA 1.655 63.879 62.300 -0.127 0.000 1.036 90 V CB -0.681 31.033 31.823 -0.181 0.000 0.664 90 V HN 0.293 nan 8.190 nan 0.000 0.453 91 A N 0.148 122.892 122.820 -0.126 0.000 1.865 91 A HA -0.318 4.004 4.320 0.004 0.000 0.217 91 A C 2.263 179.753 177.584 -0.157 0.000 1.191 91 A CA 2.301 54.263 52.037 -0.125 0.000 0.623 91 A CB -0.612 18.330 19.000 -0.096 0.000 0.826 91 A HN 0.626 nan 8.150 nan 0.000 0.444 92 E N -0.247 119.879 120.200 -0.125 0.000 2.058 92 E HA -0.131 4.221 4.350 0.004 0.000 0.194 92 E C 2.104 178.553 176.600 -0.251 0.000 0.997 92 E CA 1.358 57.651 56.400 -0.177 0.000 0.801 92 E CB -0.329 29.370 29.700 -0.001 0.000 0.746 92 E HN 0.529 nan 8.360 nan 0.000 0.450 93 A N 0.266 122.994 122.820 -0.152 0.000 1.883 93 A HA -0.229 4.093 4.320 0.004 0.000 0.217 93 A C 2.494 179.976 177.584 -0.172 0.000 1.186 93 A CA 1.598 53.554 52.037 -0.135 0.000 0.624 93 A CB -0.984 17.960 19.000 -0.093 0.000 0.822 93 A HN 0.560 nan 8.150 nan 0.000 0.444 94 C N -0.919 118.276 119.300 -0.176 0.000 2.440 94 C HA 0.006 4.468 4.460 0.004 0.000 0.278 94 C C 2.620 177.477 174.990 -0.221 0.000 1.295 94 C CA 0.872 59.789 59.018 -0.168 0.000 1.738 94 C CB -1.520 26.134 27.740 -0.143 0.000 1.987 94 C HN 0.620 nan 8.230 nan 0.000 0.492 95 L N 0.568 121.585 121.223 -0.343 0.000 2.083 95 L HA -0.161 4.182 4.340 0.004 0.000 0.209 95 L C 2.578 179.142 176.870 -0.510 0.000 1.083 95 L CA 1.488 56.038 54.840 -0.485 0.000 0.752 95 L CB -0.531 41.042 42.059 -0.810 0.000 0.899 95 L HN 0.365 nan 8.230 nan 0.000 0.433 96 K N 0.025 120.120 120.400 -0.508 0.000 2.209 96 K HA -0.112 4.210 4.320 0.004 0.000 0.204 96 K C 1.856 178.385 176.600 -0.120 0.000 1.048 96 K CA 0.997 57.142 56.287 -0.235 0.000 0.940 96 K CB -0.060 32.360 32.500 -0.134 0.000 0.729 96 K HN 0.285 nan 8.250 nan 0.000 0.451 97 L N -0.355 120.787 121.223 -0.136 0.000 2.599 97 L HA 0.044 4.386 4.340 0.004 0.000 0.230 97 L C 0.884 177.704 176.870 -0.082 0.000 1.141 97 L CA 0.382 55.165 54.840 -0.094 0.000 0.877 97 L CB 0.085 42.085 42.059 -0.098 0.000 1.009 97 L HN 0.473 nan 8.230 nan 0.000 0.447 98 G N 0.375 109.121 108.800 -0.089 0.000 2.131 98 G HA2 -0.233 3.729 3.960 0.004 0.000 0.223 98 G HA3 -0.233 3.729 3.960 0.004 0.000 0.223 98 G C 0.291 175.158 174.900 -0.056 0.000 0.990 98 G CA 0.070 45.137 45.100 -0.054 0.000 0.671 98 G HN 0.194 nan 8.290 nan 0.000 0.521 99 V N -2.414 117.449 119.914 -0.084 0.000 3.096 99 V HA 0.525 4.647 4.120 0.004 0.000 0.306 99 V C 1.063 177.131 176.094 -0.042 0.000 1.088 99 V CA 0.694 62.953 62.300 -0.069 0.000 1.129 99 V CB 1.187 32.958 31.823 -0.088 0.000 1.014 99 V HN 0.149 nan 8.190 nan 0.000 0.486 100 D N 1.596 121.978 120.400 -0.029 0.000 2.324 100 D HA 0.272 4.914 4.640 0.004 0.000 0.212 100 D C 0.370 176.671 176.300 0.000 0.000 0.984 100 D CA 1.044 55.043 54.000 -0.002 0.000 0.885 100 D CB 0.839 41.642 40.800 0.006 0.000 0.996 100 D HN 0.545 nan 8.370 nan 0.000 0.505 101 I N 1.305 121.854 120.570 -0.035 0.000 2.647 101 I HA 0.221 4.393 4.170 0.004 0.000 0.295 101 I C -0.917 175.162 176.117 -0.064 0.000 1.078 101 I CA -0.800 60.471 61.300 -0.047 0.000 1.048 101 I CB 3.119 41.050 38.000 -0.116 0.000 1.239 101 I HN -0.267 nan 8.210 nan 0.000 0.421 102 I N 4.373 124.914 120.570 -0.047 0.000 2.355 102 I HA 0.256 4.428 4.170 0.004 0.000 0.288 102 I C -0.322 175.756 176.117 -0.066 0.000 0.999 102 I CA -0.466 60.796 61.300 -0.062 0.000 1.163 102 I CB 1.143 39.111 38.000 -0.053 0.000 1.316 102 I HN 0.513 nan 8.210 nan 0.000 0.454 103 N N 5.358 124.005 118.700 -0.088 0.000 2.558 103 N HA 0.051 4.793 4.740 0.004 0.000 0.233 103 N C -0.657 174.804 175.510 -0.081 0.000 1.038 103 N CA -0.151 52.841 53.050 -0.096 0.000 0.934 103 N CB 0.449 38.863 38.487 -0.120 0.000 1.175 103 N HN 0.363 nan 8.380 nan 0.000 0.512 104 D N 2.376 122.738 120.400 -0.063 0.000 2.411 104 D HA 0.092 4.734 4.640 0.004 0.000 0.225 104 D C 0.748 176.990 176.300 -0.098 0.000 1.156 104 D CA -0.003 53.976 54.000 -0.034 0.000 0.874 104 D CB 0.720 41.504 40.800 -0.027 0.000 1.034 104 D HN 0.470 nan 8.370 nan 0.000 0.502 105 Q N 2.101 121.791 119.800 -0.184 0.000 2.508 105 Q HA -0.133 4.210 4.340 0.004 0.000 0.214 105 Q C 0.600 176.173 176.000 -0.713 0.000 0.979 105 Q CA 0.968 56.456 55.803 -0.524 0.000 0.911 105 Q CB 0.253 28.576 28.738 -0.692 0.000 0.969 105 Q HN 0.669 nan 8.270 nan 0.000 0.504 106 W N -0.986 120.214 121.300 -0.166 0.000 3.008 106 W HA 0.387 5.050 4.660 0.004 0.000 0.355 106 W C 0.634 177.123 176.519 -0.050 0.000 1.095 106 W CA 0.122 57.386 57.345 -0.134 0.000 1.738 106 W CB 0.822 30.225 29.460 -0.094 0.000 1.091 106 W HN -0.034 nan 8.180 nan 0.000 0.574 107 A N 0.557 123.445 122.820 0.114 0.000 2.822 107 A HA -0.018 4.304 4.320 0.004 0.000 0.287 107 A C 1.558 179.236 177.584 0.156 0.000 1.479 107 A CA 1.499 53.611 52.037 0.126 0.000 0.779 107 A CB -1.902 17.187 19.000 0.148 0.000 1.022 107 A HN 1.290 nan 8.150 nan 0.000 0.532 108 G N -2.664 106.138 108.800 0.004 0.000 2.189 108 G HA2 -0.337 3.625 3.960 0.004 0.000 0.267 108 G HA3 -0.337 3.625 3.960 0.004 0.000 0.267 108 G C 0.799 175.765 174.900 0.108 0.000 0.975 108 G CA 0.892 45.865 45.100 -0.212 0.000 0.644 108 G HN 1.312 nan 8.290 nan 0.000 0.537 109 L N -1.437 119.919 121.223 0.223 0.000 2.240 109 L HA 0.098 4.441 4.340 0.004 0.000 0.211 109 L C 2.328 179.232 176.870 0.057 0.000 1.106 109 L CA 1.415 56.359 54.840 0.173 0.000 0.793 109 L CB -0.299 41.867 42.059 0.178 0.000 0.927 109 L HN 0.388 nan 8.230 nan 0.000 0.446 110 Y N 0.123 120.387 120.300 -0.060 0.000 2.206 110 Y HA -0.066 4.486 4.550 0.004 0.000 0.292 110 Y C 0.722 176.610 175.900 -0.019 0.000 1.123 110 Y CA 0.967 58.968 58.100 -0.165 0.000 1.142 110 Y CB 0.457 38.844 38.460 -0.122 0.000 1.006 110 Y HN 0.037 nan 8.280 nan 0.000 0.518 111 D N -1.212 119.351 120.400 0.272 0.000 2.402 111 D HA 0.077 4.719 4.640 0.004 0.000 0.252 111 D C 0.325 176.677 176.300 0.086 0.000 1.294 111 D CA -0.319 53.787 54.000 0.175 0.000 0.948 111 D CB 0.186 41.135 40.800 0.249 0.000 1.202 111 D HN 0.352 nan 8.370 nan 0.000 0.561 112 H N 3.786 122.878 119.070 0.037 0.000 2.521 112 H HA 0.028 4.586 4.556 0.004 0.000 0.286 112 H C 1.042 176.420 175.328 0.083 0.000 1.034 112 H CA 0.960 57.061 56.048 0.089 0.000 1.278 112 H CB 0.631 30.488 29.762 0.157 0.000 1.386 112 H HN 0.375 nan 8.280 nan 0.000 0.567 113 R N -0.467 120.084 120.500 0.085 0.000 2.237 113 R HA -0.114 4.228 4.340 0.004 0.000 0.219 113 R C 2.227 178.502 176.300 -0.042 0.000 1.080 113 R CA 0.850 56.982 56.100 0.054 0.000 0.995 113 R CB -0.133 30.205 30.300 0.063 0.000 0.875 113 R HN 0.192 nan 8.270 nan 0.000 0.462 114 M N 0.315 119.814 119.600 -0.169 0.000 2.144 114 M HA -0.179 4.303 4.480 0.004 0.000 0.260 114 M C 1.165 177.319 176.300 -0.244 0.000 1.067 114 M CA 1.725 56.876 55.300 -0.250 0.000 1.095 114 M CB -0.247 32.116 32.600 -0.395 0.000 1.365 114 M HN -0.007 nan 8.290 nan 0.000 0.406 115 F N 0.457 120.342 119.950 -0.108 0.000 2.075 115 F HA -0.230 4.299 4.527 0.004 0.000 0.297 115 F C 2.594 178.362 175.800 -0.053 0.000 1.113 115 F CA 2.078 60.011 58.000 -0.112 0.000 1.218 115 F CB -1.557 37.299 39.000 -0.240 0.000 0.984 115 F HN 0.398 nan 8.300 nan 0.000 0.472 116 Q N -0.008 119.873 119.800 0.134 0.000 2.167 116 Q HA -0.104 4.238 4.340 0.004 0.000 0.202 116 Q C 2.075 178.121 176.000 0.076 0.000 0.970 116 Q CA 1.759 57.615 55.803 0.088 0.000 0.855 116 Q CB -1.035 27.748 28.738 0.075 0.000 0.911 116 Q HN 0.320 nan 8.270 nan 0.000 0.438 117 V N 1.221 121.184 119.914 0.082 0.000 2.270 117 V HA -0.226 3.896 4.120 0.004 0.000 0.245 117 V C 2.393 178.611 176.094 0.207 0.000 1.043 117 V CA 1.508 63.891 62.300 0.138 0.000 1.014 117 V CB -0.310 31.572 31.823 0.099 0.000 0.645 117 V HN 0.237 nan 8.190 nan 0.000 0.447 118 V N 0.219 120.213 119.914 0.132 0.000 2.343 118 V HA -0.255 3.867 4.120 0.004 0.000 0.247 118 V C 2.671 178.856 176.094 0.152 0.000 1.051 118 V CA 2.042 64.429 62.300 0.144 0.000 1.036 118 V CB -1.032 30.849 31.823 0.097 0.000 0.654 118 V HN 0.567 nan 8.190 nan 0.000 0.451 119 A N -0.403 122.485 122.820 0.113 0.000 1.930 119 A HA -0.252 4.070 4.320 0.004 0.000 0.217 119 A C 2.326 179.920 177.584 0.017 0.000 1.175 119 A CA 2.023 54.103 52.037 0.072 0.000 0.627 119 A CB -0.490 18.546 19.000 0.061 0.000 0.815 119 A HN 0.527 nan 8.150 nan 0.000 0.443 120 K N -1.679 118.705 120.400 -0.028 0.000 2.152 120 K HA -0.163 4.159 4.320 0.004 0.000 0.206 120 K C 0.718 177.072 176.600 -0.411 0.000 1.048 120 K CA 1.545 57.696 56.287 -0.227 0.000 0.933 120 K CB -0.225 32.091 32.500 -0.306 0.000 0.721 120 K HN 0.591 nan 8.250 nan 0.000 0.447 121 Y N 1.055 121.365 120.300 0.017 0.000 2.524 121 Y HA 0.114 4.666 4.550 0.004 0.000 0.266 121 Y C -0.328 175.584 175.900 0.021 0.000 1.180 121 Y CA -0.277 57.831 58.100 0.014 0.000 1.244 121 Y CB 0.511 38.976 38.460 0.007 0.000 1.125 121 Y HN 0.121 nan 8.280 nan 0.000 0.524 122 D N -0.056 120.403 120.400 0.098 0.000 2.751 122 D HA -0.196 4.446 4.640 0.004 0.000 0.233 122 D C 0.446 176.810 176.300 0.107 0.000 1.149 122 D CA 0.932 54.982 54.000 0.083 0.000 0.682 122 D CB -0.927 39.908 40.800 0.058 0.000 1.068 122 D HN 0.401 nan 8.370 nan 0.000 0.429 123 A N -0.044 122.854 122.820 0.129 0.000 2.298 123 A HA 0.616 4.939 4.320 0.004 0.000 0.302 123 A C 0.472 178.131 177.584 0.124 0.000 1.177 123 A CA -0.448 51.659 52.037 0.116 0.000 0.912 123 A CB 1.323 20.387 19.000 0.105 0.000 1.331 123 A HN 0.074 nan 8.150 nan 0.000 0.504 124 E N -0.874 119.402 120.200 0.127 0.000 2.222 124 E HA 0.632 4.984 4.350 0.004 0.000 0.267 124 E C -1.252 175.439 176.600 0.153 0.000 0.963 124 E CA -0.445 56.066 56.400 0.185 0.000 0.837 124 E CB 2.328 32.185 29.700 0.261 0.000 1.183 124 E HN 0.501 nan 8.360 nan 0.000 0.403 125 I N 1.274 121.971 120.570 0.212 0.000 2.686 125 I HA 0.303 4.476 4.170 0.004 0.000 0.295 125 I C -1.519 174.722 176.117 0.208 0.000 1.114 125 I CA -1.015 60.375 61.300 0.150 0.000 1.038 125 I CB 1.788 39.867 38.000 0.133 0.000 1.238 125 I HN 0.241 nan 8.210 nan 0.000 0.420 126 V N 7.632 127.605 119.914 0.098 0.000 2.398 126 V HA 0.405 4.527 4.120 0.004 0.000 0.286 126 V C -0.196 175.937 176.094 0.066 0.000 1.026 126 V CA -0.533 61.831 62.300 0.106 0.000 0.868 126 V CB 1.478 33.282 31.823 -0.032 0.000 0.982 126 V HN 0.466 nan 8.190 nan 0.000 0.443 127 L N 5.747 127.024 121.223 0.091 0.000 2.276 127 L HA 0.564 4.906 4.340 0.004 0.000 0.286 127 L C -0.115 176.772 176.870 0.028 0.000 1.024 127 L CA -0.052 54.825 54.840 0.062 0.000 0.826 127 L CB 1.266 43.376 42.059 0.086 0.000 1.211 127 L HN 0.597 nan 8.230 nan 0.000 0.422 128 M N 3.675 123.249 119.600 -0.043 0.000 2.264 128 M HA 0.262 4.744 4.480 0.004 0.000 0.352 128 M C -0.171 176.077 176.300 -0.086 0.000 1.173 128 M CA -0.509 54.731 55.300 -0.100 0.000 1.075 128 M CB 1.175 33.615 32.600 -0.266 0.000 1.621 128 M HN 0.579 nan 8.290 nan 0.000 0.457 129 H N 4.784 123.791 119.070 -0.106 0.000 2.767 129 H HA 0.220 4.779 4.556 0.004 0.000 0.316 129 H C -1.396 173.844 175.328 -0.147 0.000 1.059 129 H CA 0.464 56.470 56.048 -0.070 0.000 1.461 129 H CB 0.632 30.383 29.762 -0.019 0.000 1.475 129 H HN 0.702 nan 8.280 nan 0.000 0.531 130 N N 2.202 120.505 118.700 -0.663 0.000 2.934 130 N HA 0.323 5.066 4.740 0.004 0.000 0.253 130 N C -0.652 174.655 175.510 -0.338 0.000 1.466 130 N CA 0.706 53.394 53.050 -0.604 0.000 0.858 130 N CB 1.653 39.545 38.487 -0.992 0.000 1.459 130 N HN 1.000 nan 8.380 nan 0.000 0.532 131 G N 1.200 109.947 108.800 -0.089 0.000 2.806 131 G HA2 -0.265 3.697 3.960 0.004 0.000 0.236 131 G HA3 -0.265 3.697 3.960 0.004 0.000 0.236 131 G C -0.093 174.851 174.900 0.073 0.000 1.387 131 G CA 0.462 45.682 45.100 0.199 0.000 0.884 131 G HN 1.340 nan 8.290 nan 0.000 0.560 132 N N -1.180 117.585 118.700 0.109 0.000 2.740 132 N HA -0.192 4.550 4.740 0.004 0.000 0.248 132 N C 1.462 177.024 175.510 0.086 0.000 1.062 132 N CA 1.447 54.550 53.050 0.087 0.000 0.704 132 N CB -1.256 37.288 38.487 0.097 0.000 0.968 132 N HN 1.793 nan 8.380 nan 0.000 0.547 133 G N 0.267 109.115 108.800 0.081 0.000 2.470 133 G HA2 -0.229 3.733 3.960 0.004 0.000 0.220 133 G HA3 -0.229 3.733 3.960 0.004 0.000 0.220 133 G C 1.058 176.000 174.900 0.068 0.000 1.121 133 G CA 0.971 46.118 45.100 0.077 0.000 0.766 133 G HN 0.514 nan 8.290 nan 0.000 0.553 134 N N 0.278 119.014 118.700 0.062 0.000 2.327 134 N HA 0.084 4.827 4.740 0.004 0.000 0.231 134 N C 0.938 176.479 175.510 0.051 0.000 1.130 134 N CA -0.459 52.621 53.050 0.051 0.000 0.845 134 N CB -0.088 38.424 38.487 0.042 0.000 1.073 134 N HN 0.459 nan 8.380 nan 0.000 0.496 135 R N -0.199 120.339 120.500 0.063 0.000 2.734 135 R HA 0.048 4.390 4.340 0.004 0.000 0.266 135 R C -0.227 176.103 176.300 0.050 0.000 1.044 135 R CA 0.258 56.396 56.100 0.063 0.000 1.128 135 R CB 0.311 30.661 30.300 0.084 0.000 1.010 135 R HN 0.107 nan 8.270 nan 0.000 0.461 136 D N -0.238 120.188 120.400 0.043 0.000 2.407 136 D HA -0.040 4.602 4.640 0.004 0.000 0.208 136 D C -0.028 176.291 176.300 0.032 0.000 1.083 136 D CA -0.076 53.945 54.000 0.035 0.000 0.844 136 D CB 0.101 40.918 40.800 0.029 0.000 0.967 136 D HN 0.764 nan 8.370 nan 0.000 0.506 137 E N 0.535 120.757 120.200 0.036 0.000 2.239 137 E HA 0.536 4.888 4.350 0.004 0.000 0.261 137 E C -2.616 174.002 176.600 0.031 0.000 1.016 137 E CA -2.358 54.061 56.400 0.030 0.000 0.882 137 E CB 0.755 30.473 29.700 0.030 0.000 1.190 137 E HN -0.267 nan 8.360 nan 0.000 0.415 138 P HA -0.094 nan 4.420 nan 0.000 0.262 138 P C 0.748 178.054 177.300 0.011 0.000 1.199 138 P CA -0.002 63.108 63.100 0.017 0.000 0.763 138 P CB 0.851 32.557 31.700 0.010 0.000 0.790 139 V N 5.133 125.056 119.914 0.015 0.000 2.277 139 V HA -0.269 3.853 4.120 0.004 0.000 0.253 139 V C 1.892 177.946 176.094 -0.065 0.000 1.067 139 V CA 2.370 64.671 62.300 0.001 0.000 1.047 139 V CB -0.483 31.355 31.823 0.025 0.000 0.649 139 V HN 0.347 nan 8.190 nan 0.000 0.447 140 V N -0.337 119.545 119.914 -0.052 0.000 2.515 140 V HA -0.206 3.917 4.120 0.004 0.000 0.250 140 V C 2.351 178.407 176.094 -0.065 0.000 1.058 140 V CA 2.184 64.440 62.300 -0.073 0.000 1.064 140 V CB -0.699 31.100 31.823 -0.040 0.000 0.675 140 V HN 0.662 nan 8.190 nan 0.000 0.461 141 E N -0.261 119.918 120.200 -0.035 0.000 2.046 141 E HA -0.195 4.157 4.350 0.004 0.000 0.190 141 E C 2.339 178.927 176.600 -0.020 0.000 0.982 141 E CA 0.950 57.338 56.400 -0.020 0.000 0.800 141 E CB -0.149 29.549 29.700 -0.004 0.000 0.756 141 E HN 0.524 nan 8.360 nan 0.000 0.449 142 E N 1.300 121.491 120.200 -0.016 0.000 2.038 142 E HA -0.239 4.113 4.350 0.004 0.000 0.195 142 E C 2.090 178.674 176.600 -0.026 0.000 1.000 142 E CA 1.111 57.521 56.400 0.016 0.000 0.803 142 E CB -0.147 29.590 29.700 0.061 0.000 0.750 142 E HN 0.217 nan 8.360 nan 0.000 0.448 143 M N 0.303 119.774 119.600 -0.214 0.000 2.080 143 M HA -0.211 4.271 4.480 0.004 0.000 0.260 143 M C 2.331 178.543 176.300 -0.146 0.000 1.068 143 M CA 1.424 56.449 55.300 -0.458 0.000 1.109 143 M CB -0.084 32.114 32.600 -0.670 0.000 1.342 143 M HN 0.121 nan 8.290 nan 0.000 0.405 144 L N -0.628 120.543 121.223 -0.087 0.000 2.056 144 L HA -0.191 4.151 4.340 0.004 0.000 0.207 144 L C 2.385 179.261 176.870 0.010 0.000 1.078 144 L CA 1.635 56.462 54.840 -0.023 0.000 0.749 144 L CB -0.957 41.093 42.059 -0.015 0.000 0.901 144 L HN 0.342 nan 8.230 nan 0.000 0.433 145 T N -1.282 113.279 114.554 0.012 0.000 2.652 145 T HA -0.235 4.117 4.350 0.004 0.000 0.267 145 T C 2.140 176.873 174.700 0.055 0.000 1.039 145 T CA 1.852 63.970 62.100 0.031 0.000 1.153 145 T CB -0.204 68.683 68.868 0.033 0.000 0.863 145 T HN 0.293 nan 8.240 nan 0.000 0.428 146 S N 0.629 116.377 115.700 0.080 0.000 2.343 146 S HA 0.001 4.473 4.470 0.004 0.000 0.219 146 S C 2.086 176.752 174.600 0.111 0.000 1.033 146 S CA 0.958 59.232 58.200 0.123 0.000 1.014 146 S CB -0.578 62.746 63.200 0.206 0.000 0.915 146 S HN 0.415 nan 8.310 nan 0.000 0.435 147 L N 1.028 122.308 121.223 0.096 0.000 2.079 147 L HA -0.105 4.237 4.340 0.004 0.000 0.210 147 L C 2.429 179.298 176.870 -0.002 0.000 1.081 147 L CA 1.082 55.955 54.840 0.055 0.000 0.752 147 L CB -0.526 41.555 42.059 0.036 0.000 0.896 147 L HN 0.373 nan 8.230 nan 0.000 0.433 148 L N -0.761 120.476 121.223 0.023 0.000 2.156 148 L HA -0.124 4.218 4.340 0.004 0.000 0.208 148 L C 2.826 179.723 176.870 0.046 0.000 1.095 148 L CA 0.880 55.741 54.840 0.035 0.000 0.770 148 L CB -0.591 41.509 42.059 0.068 0.000 0.914 148 L HN 0.218 nan 8.230 nan 0.000 0.439 149 A N -0.712 122.142 122.820 0.057 0.000 1.898 149 A HA -0.177 4.146 4.320 0.004 0.000 0.216 149 A C 2.243 179.866 177.584 0.065 0.000 1.181 149 A CA 1.050 53.136 52.037 0.082 0.000 0.620 149 A CB -0.253 18.796 19.000 0.083 0.000 0.819 149 A HN 0.327 nan 8.150 nan 0.000 0.442 150 Q N -0.341 119.496 119.800 0.061 0.000 2.079 150 Q HA -0.044 4.299 4.340 0.004 0.000 0.200 150 Q C 2.400 178.336 176.000 -0.106 0.000 0.974 150 Q CA 1.600 57.442 55.803 0.066 0.000 0.840 150 Q CB -0.870 27.997 28.738 0.215 0.000 0.898 150 Q HN 0.633 nan 8.270 nan 0.000 0.430 151 A N 0.577 123.320 122.820 -0.129 0.000 1.933 151 A HA -0.229 4.093 4.320 0.004 0.000 0.218 151 A C 2.010 179.505 177.584 -0.149 0.000 1.175 151 A CA 1.679 53.549 52.037 -0.278 0.000 0.628 151 A CB -0.904 17.653 19.000 -0.739 0.000 0.814 151 A HN 0.518 nan 8.150 nan 0.000 0.444 152 H N -1.058 117.924 119.070 -0.145 0.000 2.387 152 H HA -0.117 4.442 4.556 0.004 0.000 0.299 152 H C 1.970 177.181 175.328 -0.194 0.000 1.090 152 H CA 1.480 57.474 56.048 -0.090 0.000 1.332 152 H CB 0.135 29.875 29.762 -0.037 0.000 1.386 152 H HN 0.405 nan 8.280 nan 0.000 0.516 153 Q N 0.359 119.916 119.800 -0.404 0.000 2.124 153 Q HA -0.070 4.272 4.340 0.004 0.000 0.202 153 Q C 2.467 177.895 176.000 -0.952 0.000 0.977 153 Q CA 1.111 56.513 55.803 -0.668 0.000 0.850 153 Q CB -0.459 27.813 28.738 -0.777 0.000 0.901 153 Q HN 0.548 nan 8.270 nan 0.000 0.429 154 A N 1.225 123.463 122.820 -0.970 0.000 1.902 154 A HA -0.178 4.145 4.320 0.004 0.000 0.217 154 A C 2.082 179.549 177.584 -0.194 0.000 1.181 154 A CA 1.464 53.205 52.037 -0.492 0.000 0.623 154 A CB -0.279 18.666 19.000 -0.093 0.000 0.818 154 A HN 0.248 nan 8.150 nan 0.000 0.443 155 K N -0.485 119.814 120.400 -0.169 0.000 2.097 155 K HA 0.018 4.340 4.320 0.004 0.000 0.205 155 K C 1.759 178.285 176.600 -0.122 0.000 1.050 155 K CA 1.265 57.509 56.287 -0.071 0.000 0.938 155 K CB -0.318 32.194 32.500 0.019 0.000 0.718 155 K HN 0.529 nan 8.250 nan 0.000 0.442 156 I N 1.118 121.542 120.570 -0.243 0.000 2.286 156 I HA -0.256 3.916 4.170 0.004 0.000 0.248 156 I C 2.286 178.339 176.117 -0.106 0.000 1.115 156 I CA 1.038 62.215 61.300 -0.204 0.000 1.392 156 I CB -0.335 37.499 38.000 -0.278 0.000 1.065 156 I HN 0.116 nan 8.210 nan 0.000 0.418 157 A N 0.250 123.009 122.820 -0.103 0.000 2.209 157 A HA 0.158 4.480 4.320 0.004 0.000 0.212 157 A C 1.843 179.427 177.584 0.001 0.000 1.158 157 A CA 1.084 53.111 52.037 -0.018 0.000 0.742 157 A CB -0.659 18.368 19.000 0.044 0.000 0.790 157 A HN 0.634 nan 8.150 nan 0.000 0.472 158 G N -1.343 107.450 108.800 -0.012 0.000 2.148 158 G HA2 -0.167 3.796 3.960 0.004 0.000 0.203 158 G HA3 -0.167 3.796 3.960 0.004 0.000 0.203 158 G C 0.005 174.921 174.900 0.028 0.000 0.993 158 G CA -0.024 45.080 45.100 0.007 0.000 0.661 158 G HN 0.433 nan 8.290 nan 0.000 0.518 159 I N 1.934 122.528 120.570 0.040 0.000 2.352 159 I HA 0.261 4.433 4.170 0.004 0.000 0.290 159 I C -1.816 174.342 176.117 0.068 0.000 1.036 159 I CA -2.138 59.204 61.300 0.070 0.000 1.336 159 I CB 1.122 39.186 38.000 0.106 0.000 1.407 159 I HN -0.125 nan 8.210 nan 0.000 0.497 160 P HA 0.071 nan 4.420 nan 0.000 0.266 160 P C 0.502 177.853 177.300 0.084 0.000 1.195 160 P CA 0.085 63.221 63.100 0.058 0.000 0.768 160 P CB 0.683 32.410 31.700 0.044 0.000 0.838 161 S N 1.987 117.738 115.700 0.085 0.000 2.387 161 S HA -0.187 4.285 4.470 0.004 0.000 0.230 161 S C 1.373 176.015 174.600 0.070 0.000 1.035 161 S CA 1.842 60.126 58.200 0.140 0.000 1.014 161 S CB -0.928 62.255 63.200 -0.028 0.000 0.836 161 S HN 0.689 nan 8.310 nan 0.000 0.466 162 N N 0.915 119.603 118.700 -0.020 0.000 2.515 162 N HA -0.007 4.735 4.740 0.004 0.000 0.191 162 N C 0.544 175.994 175.510 -0.100 0.000 1.182 162 N CA 0.433 53.425 53.050 -0.097 0.000 0.879 162 N CB -0.154 38.280 38.487 -0.089 0.000 0.984 162 N HN 0.322 nan 8.380 nan 0.000 0.453 163 K N -0.040 120.362 120.400 0.005 0.000 2.469 163 K HA 0.349 4.671 4.320 0.004 0.000 0.204 163 K C -0.434 176.270 176.600 0.174 0.000 1.047 163 K CA -0.126 56.225 56.287 0.107 0.000 1.072 163 K CB 0.776 33.358 32.500 0.135 0.000 0.863 163 K HN 0.161 nan 8.250 nan 0.000 0.530 164 I N 1.478 122.101 120.570 0.088 0.000 2.359 164 I HA 0.251 4.423 4.170 0.004 0.000 0.284 164 I C -0.877 175.271 176.117 0.052 0.000 1.018 164 I CA -0.851 60.523 61.300 0.124 0.000 1.173 164 I CB 0.591 38.620 38.000 0.047 0.000 1.326 164 I HN -0.071 nan 8.210 nan 0.000 0.462 165 W N 6.729 128.055 121.300 0.043 0.000 2.448 165 W HA 0.616 5.278 4.660 0.003 0.000 0.339 165 W C -0.458 176.063 176.519 0.002 0.000 1.124 165 W CA -0.409 56.961 57.345 0.041 0.000 1.262 165 W CB 0.740 30.217 29.460 0.028 0.000 1.251 165 W HN 0.149 nan 8.180 nan 0.000 0.597 166 L N 2.673 124.042 121.223 0.244 0.000 2.346 166 L HA 0.395 4.738 4.340 0.004 0.000 0.276 166 L C -0.764 176.197 176.870 0.152 0.000 1.006 166 L CA -0.847 54.074 54.840 0.135 0.000 0.817 166 L CB 1.736 43.845 42.059 0.083 0.000 1.272 166 L HN 0.285 nan 8.230 nan 0.000 0.421 167 D N 4.434 124.892 120.400 0.097 0.000 2.593 167 D HA 0.292 4.934 4.640 0.004 0.000 0.251 167 D C -1.888 174.447 176.300 0.057 0.000 1.140 167 D CA -1.998 52.043 54.000 0.069 0.000 0.855 167 D CB 2.681 43.496 40.800 0.025 0.000 1.267 167 D HN 0.142 nan 8.370 nan 0.000 0.532 168 P HA -0.006 nan 4.420 nan 0.000 0.223 168 P C 0.801 178.165 177.300 0.106 0.000 1.144 168 P CA 1.161 64.293 63.100 0.053 0.000 0.783 168 P CB 0.082 31.790 31.700 0.013 0.000 0.771 169 G N 0.140 108.990 108.800 0.084 0.000 2.256 169 G HA2 -0.213 3.749 3.960 0.004 0.000 0.272 169 G HA3 -0.213 3.749 3.960 0.004 0.000 0.272 169 G C 0.064 175.105 174.900 0.235 0.000 1.076 169 G CA -0.522 44.651 45.100 0.121 0.000 0.882 169 G HN 0.237 nan 8.290 nan 0.000 0.497 170 I N 0.239 120.896 120.570 0.145 0.000 2.683 170 I HA 0.353 4.525 4.170 0.004 0.000 0.286 170 I C 1.728 177.904 176.117 0.099 0.000 1.175 170 I CA 2.067 63.410 61.300 0.072 0.000 1.429 170 I CB 0.302 38.285 38.000 -0.029 0.000 1.371 170 I HN 1.280 nan 8.210 nan 0.000 0.569 171 G N 5.995 114.794 108.800 -0.002 0.000 2.176 171 G HA2 -0.243 3.719 3.960 0.004 0.000 0.232 171 G HA3 -0.243 3.719 3.960 0.004 0.000 0.232 171 G C -0.109 174.504 174.900 -0.479 0.000 0.986 171 G CA -0.519 44.440 45.100 -0.235 0.000 0.643 171 G HN 0.420 nan 8.290 nan 0.000 0.522 172 F N 0.038 119.953 119.950 -0.058 0.000 2.507 172 F HA 0.649 5.178 4.527 0.004 0.000 0.328 172 F C 0.950 176.701 175.800 -0.081 0.000 1.136 172 F CA -0.126 57.812 58.000 -0.105 0.000 0.930 172 F CB 2.095 40.970 39.000 -0.207 0.000 1.166 172 F HN 0.969 nan 8.300 nan 0.000 0.436 173 A N 2.381 125.260 122.820 0.099 0.000 2.799 173 A HA -0.255 4.067 4.320 0.004 0.000 0.287 173 A C -0.101 177.531 177.584 0.080 0.000 1.484 173 A CA 1.095 53.176 52.037 0.074 0.000 0.813 173 A CB -2.099 16.929 19.000 0.048 0.000 1.009 173 A HN 0.687 nan 8.150 nan 0.000 0.545 174 K N 0.022 120.467 120.400 0.075 0.000 2.482 174 K HA 0.515 4.837 4.320 0.004 0.000 0.251 174 K C 0.426 177.066 176.600 0.065 0.000 0.936 174 K CA -0.041 56.295 56.287 0.083 0.000 0.791 174 K CB 1.838 34.397 32.500 0.099 0.000 1.213 174 K HN 0.504 nan 8.250 nan 0.000 0.428 175 T N -0.837 113.756 114.554 0.065 0.000 2.766 175 T HA 0.168 4.520 4.350 0.004 0.000 0.295 175 T C 1.211 175.955 174.700 0.074 0.000 1.024 175 T CA -0.442 61.693 62.100 0.058 0.000 1.018 175 T CB 0.899 69.798 68.868 0.051 0.000 1.002 175 T HN 0.547 nan 8.240 nan 0.000 0.532 176 R N 0.482 121.025 120.500 0.071 0.000 2.127 176 R HA -0.128 4.214 4.340 0.004 0.000 0.238 176 R C 2.610 178.975 176.300 0.109 0.000 1.134 176 R CA 1.692 57.850 56.100 0.097 0.000 0.975 176 R CB -0.499 29.834 30.300 0.056 0.000 0.865 176 R HN 0.833 nan 8.270 nan 0.000 0.447 177 N N 1.101 119.846 118.700 0.076 0.000 2.080 177 N HA -0.198 4.544 4.740 0.004 0.000 0.189 177 N C 1.348 176.901 175.510 0.072 0.000 1.036 177 N CA 1.168 54.259 53.050 0.068 0.000 0.846 177 N CB 0.093 38.609 38.487 0.049 0.000 1.015 177 N HN 0.277 nan 8.380 nan 0.000 0.423 178 E N 0.303 120.543 120.200 0.067 0.000 2.110 178 E HA -0.164 4.188 4.350 0.004 0.000 0.193 178 E C 1.762 178.391 176.600 0.049 0.000 0.988 178 E CA 0.998 57.434 56.400 0.058 0.000 0.804 178 E CB 0.023 29.763 29.700 0.068 0.000 0.745 178 E HN 0.537 nan 8.360 nan 0.000 0.458 179 E N 0.391 120.632 120.200 0.067 0.000 2.152 179 E HA -0.105 4.248 4.350 0.004 0.000 0.192 179 E C 2.090 178.683 176.600 -0.011 0.000 0.983 179 E CA 0.643 57.047 56.400 0.007 0.000 0.818 179 E CB -0.019 29.723 29.700 0.070 0.000 0.758 179 E HN 0.204 nan 8.360 nan 0.000 0.467 180 A N 1.507 124.424 122.820 0.161 0.000 1.902 180 A HA -0.234 4.088 4.320 0.004 0.000 0.217 180 A C 2.059 179.694 177.584 0.084 0.000 1.181 180 A CA 1.649 53.810 52.037 0.208 0.000 0.623 180 A CB -0.342 18.770 19.000 0.187 0.000 0.818 180 A HN 0.113 nan 8.150 nan 0.000 0.443 181 E N -0.179 120.053 120.200 0.053 0.000 2.051 181 E HA -0.122 4.230 4.350 0.004 0.000 0.192 181 E C 1.875 178.480 176.600 0.008 0.000 0.991 181 E CA 1.557 57.976 56.400 0.032 0.000 0.799 181 E CB -0.359 29.357 29.700 0.026 0.000 0.748 181 E HN 0.234 nan 8.360 nan 0.000 0.449 182 V N 0.501 120.402 119.914 -0.022 0.000 2.343 182 V HA -0.267 3.855 4.120 0.004 0.000 0.247 182 V C 2.276 178.340 176.094 -0.050 0.000 1.051 182 V CA 1.746 64.018 62.300 -0.046 0.000 1.036 182 V CB -0.443 31.340 31.823 -0.067 0.000 0.654 182 V HN 0.398 nan 8.190 nan 0.000 0.451 183 M N -0.382 119.154 119.600 -0.107 0.000 2.374 183 M HA -0.012 4.470 4.480 0.004 0.000 0.264 183 M C 2.111 178.478 176.300 0.112 0.000 1.067 183 M CA 1.662 56.919 55.300 -0.073 0.000 1.103 183 M CB -1.278 31.146 32.600 -0.292 0.000 1.402 183 M HN 0.415 nan 8.290 nan 0.000 0.444 184 A N -0.203 122.669 122.820 0.088 0.000 2.178 184 A HA 0.038 4.360 4.320 0.004 0.000 0.211 184 A C 1.681 179.326 177.584 0.103 0.000 1.157 184 A CA 0.447 52.562 52.037 0.130 0.000 0.780 184 A CB -0.059 18.994 19.000 0.088 0.000 0.828 184 A HN 0.472 nan 8.150 nan 0.000 0.476 185 R N -0.383 120.153 120.500 0.059 0.000 2.700 185 R HA 0.383 4.725 4.340 0.004 0.000 0.399 185 R C 0.387 176.691 176.300 0.008 0.000 1.115 185 R CA -0.192 55.925 56.100 0.027 0.000 1.058 185 R CB 0.051 30.357 30.300 0.011 0.000 1.389 185 R HN 0.341 nan 8.270 nan 0.000 0.582 186 L N 1.418 122.649 121.223 0.013 0.000 2.191 186 L HA -0.227 4.115 4.340 0.004 0.000 0.212 186 L C 2.114 178.966 176.870 -0.029 0.000 1.103 186 L CA 1.440 56.275 54.840 -0.009 0.000 0.769 186 L CB -0.436 41.615 42.059 -0.012 0.000 0.908 186 L HN 0.399 nan 8.230 nan 0.000 0.438 187 D N 0.249 120.623 120.400 -0.043 0.000 2.149 187 D HA -0.263 4.379 4.640 0.004 0.000 0.198 187 D C 1.558 177.841 176.300 -0.029 0.000 0.990 187 D CA 1.398 55.370 54.000 -0.048 0.000 0.839 187 D CB -0.260 40.510 40.800 -0.050 0.000 0.948 187 D HN 0.474 nan 8.370 nan 0.000 0.460 188 E N -0.195 119.994 120.200 -0.019 0.000 2.106 188 E HA -0.104 4.248 4.350 0.004 0.000 0.192 188 E C 2.152 178.748 176.600 -0.006 0.000 0.984 188 E CA 0.251 56.643 56.400 -0.013 0.000 0.806 188 E CB -0.032 29.661 29.700 -0.011 0.000 0.750 188 E HN 0.155 nan 8.360 nan 0.000 0.458 189 L N 0.517 121.738 121.223 -0.003 0.000 2.072 189 L HA -0.104 4.239 4.340 0.004 0.000 0.205 189 L C 2.161 179.044 176.870 0.021 0.000 1.079 189 L CA 1.244 56.093 54.840 0.014 0.000 0.752 189 L CB -0.240 41.826 42.059 0.012 0.000 0.906 189 L HN -0.058 nan 8.230 nan 0.000 0.436 190 V N -0.034 119.880 119.914 -0.001 0.000 2.490 190 V HA -0.228 3.895 4.120 0.004 0.000 0.250 190 V C 2.686 178.763 176.094 -0.028 0.000 1.061 190 V CA 1.330 63.622 62.300 -0.014 0.000 1.064 190 V CB -1.175 30.629 31.823 -0.032 0.000 0.670 190 V HN 0.560 nan 8.190 nan 0.000 0.461 191 A N 0.679 123.484 122.820 -0.026 0.000 2.121 191 A HA -0.183 4.139 4.320 0.004 0.000 0.218 191 A C 2.414 179.973 177.584 -0.041 0.000 1.154 191 A CA 1.941 53.956 52.037 -0.036 0.000 0.679 191 A CB -0.793 18.190 19.000 -0.030 0.000 0.795 191 A HN 0.655 nan 8.150 nan 0.000 0.458 192 T N -3.230 111.317 114.554 -0.012 0.000 2.962 192 T HA -0.049 4.304 4.350 0.004 0.000 0.270 192 T C 0.689 175.296 174.700 -0.154 0.000 1.088 192 T CA 1.183 63.282 62.100 -0.002 0.000 1.127 192 T CB -0.432 68.540 68.868 0.172 0.000 0.883 192 T HN 0.663 nan 8.240 nan 0.000 0.493 193 E N -1.092 119.021 120.200 -0.146 0.000 3.763 193 E HA -0.158 4.194 4.350 0.004 0.000 0.319 193 E C -1.094 175.317 176.600 -0.314 0.000 0.804 193 E CA 0.343 56.605 56.400 -0.230 0.000 1.196 193 E CB -1.974 27.570 29.700 -0.259 0.000 1.607 193 E HN 0.672 nan 8.360 nan 0.000 0.431 194 Y N 0.834 121.070 120.300 -0.107 0.000 2.334 194 Y HA 0.336 4.888 4.550 0.004 0.000 0.328 194 Y C -1.772 173.996 175.900 -0.219 0.000 1.130 194 Y CA -2.352 55.657 58.100 -0.151 0.000 1.163 194 Y CB 0.513 38.922 38.460 -0.085 0.000 1.207 194 Y HN -0.150 nan 8.280 nan 0.000 0.471 195 P HA 0.031 nan 4.420 nan 0.000 0.268 195 P C -0.760 176.442 177.300 -0.164 0.000 1.204 195 P CA 0.142 62.952 63.100 -0.483 0.000 0.768 195 P CB 1.171 32.071 31.700 -1.334 0.000 0.842 196 V N 4.804 124.744 119.914 0.043 0.000 2.427 196 V HA 0.239 4.361 4.120 0.004 0.000 0.286 196 V C 0.393 176.707 176.094 0.366 0.000 1.034 196 V CA -0.660 61.762 62.300 0.203 0.000 0.893 196 V CB 1.389 33.275 31.823 0.104 0.000 0.982 196 V HN 0.424 nan 8.190 nan 0.000 0.452 197 L N 6.302 127.742 121.223 0.362 0.000 2.287 197 L HA 0.642 4.984 4.340 0.004 0.000 0.287 197 L C -0.811 176.126 176.870 0.111 0.000 1.022 197 L CA -0.176 54.800 54.840 0.227 0.000 0.814 197 L CB 1.355 43.474 42.059 0.100 0.000 1.217 197 L HN 0.613 nan 8.230 nan 0.000 0.420 198 L N 5.781 127.052 121.223 0.081 0.000 2.295 198 L HA 0.837 5.179 4.340 0.004 0.000 0.285 198 L C -0.447 176.443 176.870 0.033 0.000 1.035 198 L CA -0.094 54.779 54.840 0.055 0.000 0.806 198 L CB 1.390 43.486 42.059 0.061 0.000 1.214 198 L HN 0.765 nan 8.230 nan 0.000 0.426 199 A N 2.705 125.543 122.820 0.030 0.000 2.702 199 A HA 0.525 4.847 4.320 0.004 0.000 0.305 199 A C 0.381 177.992 177.584 0.045 0.000 1.213 199 A CA 0.245 52.298 52.037 0.026 0.000 0.745 199 A CB 0.254 19.266 19.000 0.019 0.000 1.161 199 A HN 0.844 nan 8.150 nan 0.000 0.445 200 T N -2.104 112.481 114.554 0.052 0.000 2.975 200 T HA 0.180 4.532 4.350 0.004 0.000 0.257 200 T C 0.954 175.715 174.700 0.101 0.000 1.003 200 T CA 0.644 62.789 62.100 0.075 0.000 0.932 200 T CB -0.194 68.729 68.868 0.091 0.000 1.087 200 T HN 0.715 nan 8.240 nan 0.000 0.512 201 S N 2.155 117.915 115.700 0.099 0.000 3.225 201 S HA -0.025 4.447 4.470 0.004 0.000 0.378 201 S C 0.945 175.669 174.600 0.207 0.000 1.190 201 S CA 0.418 58.715 58.200 0.161 0.000 1.104 201 S CB -0.659 62.645 63.200 0.174 0.000 0.795 201 S HN 0.629 nan 8.310 nan 0.000 0.517 202 R N 0.955 121.522 120.500 0.113 0.000 4.016 202 R HA -0.190 4.152 4.340 0.004 0.000 0.385 202 R C 0.144 176.451 176.300 0.012 0.000 1.158 202 R CA 1.678 57.788 56.100 0.018 0.000 1.117 202 R CB -1.580 28.653 30.300 -0.111 0.000 1.635 202 R HN 0.616 nan 8.270 nan 0.000 0.560 203 K N 0.554 120.984 120.400 0.050 0.000 2.118 203 K HA 0.131 4.454 4.320 0.004 0.000 0.240 203 K C 1.275 177.888 176.600 0.023 0.000 1.035 203 K CA -0.544 55.758 56.287 0.024 0.000 0.899 203 K CB 0.266 32.784 32.500 0.030 0.000 1.085 203 K HN 0.058 nan 8.250 nan 0.000 0.498 204 R N 0.467 120.971 120.500 0.007 0.000 2.117 204 R HA -0.215 4.127 4.340 0.004 0.000 0.243 204 R C 2.054 178.368 176.300 0.023 0.000 1.143 204 R CA 1.672 57.773 56.100 0.001 0.000 0.968 204 R CB -0.269 30.029 30.300 -0.002 0.000 0.863 204 R HN 0.632 nan 8.270 nan 0.000 0.444 205 F N 1.168 121.093 119.950 -0.042 0.000 2.126 205 F HA -0.246 4.283 4.527 0.003 0.000 0.299 205 F C 2.541 178.317 175.800 -0.041 0.000 1.096 205 F CA 2.294 60.273 58.000 -0.034 0.000 1.255 205 F CB -0.483 38.507 39.000 -0.018 0.000 0.997 205 F HN 0.175 nan 8.300 nan 0.000 0.479 206 T N -2.149 112.452 114.554 0.077 0.000 2.942 206 T HA -0.162 4.191 4.350 0.004 0.000 0.265 206 T C 2.091 176.723 174.700 -0.113 0.000 1.062 206 T CA 1.233 63.325 62.100 -0.015 0.000 1.139 206 T CB -0.523 68.376 68.868 0.052 0.000 0.883 206 T HN 0.354 nan 8.240 nan 0.000 0.468 207 K N 1.319 121.659 120.400 -0.100 0.000 2.057 207 K HA -0.111 4.212 4.320 0.004 0.000 0.207 207 K C 1.916 178.410 176.600 -0.177 0.000 1.049 207 K CA 1.555 57.763 56.287 -0.132 0.000 0.931 207 K CB -0.129 32.313 32.500 -0.097 0.000 0.714 207 K HN 0.487 nan 8.250 nan 0.000 0.440 208 E N -0.162 119.917 120.200 -0.203 0.000 2.494 208 E HA -0.014 4.338 4.350 0.004 0.000 0.193 208 E C 1.240 177.670 176.600 -0.284 0.000 1.074 208 E CA 0.066 56.328 56.400 -0.230 0.000 0.867 208 E CB 0.163 29.732 29.700 -0.219 0.000 0.924 208 E HN 0.370 nan 8.360 nan 0.000 0.502 209 M N 0.035 119.457 119.600 -0.295 0.000 2.502 209 M HA 0.109 4.591 4.480 0.004 0.000 0.243 209 M C 0.235 176.424 176.300 -0.185 0.000 1.130 209 M CA 0.369 55.512 55.300 -0.262 0.000 1.055 209 M CB 0.503 32.959 32.600 -0.241 0.000 1.457 209 M HN 0.029 nan 8.290 nan 0.000 0.488 210 M N -0.941 118.534 119.600 -0.208 0.000 2.444 210 M HA 0.305 4.787 4.480 0.004 0.000 0.319 210 M C 1.256 177.445 176.300 -0.184 0.000 1.183 210 M CA -0.039 55.113 55.300 -0.247 0.000 1.032 210 M CB 0.754 33.095 32.600 -0.432 0.000 1.569 210 M HN 0.099 nan 8.290 nan 0.000 0.468 211 G N 1.310 110.060 108.800 -0.083 0.000 3.141 211 G HA2 0.236 4.198 3.960 0.004 0.000 0.218 211 G HA3 0.236 4.198 3.960 0.004 0.000 0.218 211 G C -0.442 174.573 174.900 0.193 0.000 1.170 211 G CA 0.247 45.391 45.100 0.074 0.000 0.769 211 G HN 0.698 nan 8.290 nan 0.000 0.546 212 Y N -2.973 117.304 120.300 -0.038 0.000 2.656 212 Y HA 0.572 5.124 4.550 0.003 0.000 0.334 212 Y C -1.280 174.599 175.900 -0.034 0.000 1.179 212 Y CA -2.672 55.409 58.100 -0.033 0.000 1.050 212 Y CB 0.424 38.868 38.460 -0.027 0.000 1.308 212 Y HN -0.161 nan 8.280 nan 0.000 0.456 213 D N 1.791 122.233 120.400 0.070 0.000 2.458 213 D HA 0.343 4.985 4.640 0.004 0.000 0.243 213 D C -0.189 176.104 176.300 -0.012 0.000 1.146 213 D CA 0.836 54.830 54.000 -0.010 0.000 0.877 213 D CB 1.053 41.868 40.800 0.025 0.000 1.176 213 D HN 0.825 nan 8.370 nan 0.000 0.461 214 T N -0.613 113.877 114.554 -0.106 0.000 2.916 214 T HA 0.649 5.001 4.350 0.004 0.000 0.292 214 T C 0.181 174.847 174.700 -0.056 0.000 1.064 214 T CA -0.946 61.098 62.100 -0.094 0.000 1.011 214 T CB 1.334 70.072 68.868 -0.217 0.000 1.152 214 T HN 0.318 nan 8.240 nan 0.000 0.510 215 T N -0.934 113.600 114.554 -0.034 0.000 2.874 215 T HA 0.422 4.774 4.350 0.004 0.000 0.281 215 T C -1.892 172.768 174.700 -0.067 0.000 0.994 215 T CA -1.703 60.373 62.100 -0.039 0.000 1.015 215 T CB 0.514 69.369 68.868 -0.022 0.000 1.028 215 T HN 0.302 nan 8.240 nan 0.000 0.523 216 P HA -0.145 nan 4.420 nan 0.000 0.216 216 P C 1.756 178.986 177.300 -0.117 0.000 1.154 216 P CA 0.510 63.537 63.100 -0.121 0.000 0.865 216 P CB -0.152 31.448 31.700 -0.167 0.000 0.789 217 V N 0.371 120.228 119.914 -0.095 0.000 2.469 217 V HA -0.247 3.875 4.120 0.004 0.000 0.251 217 V C 1.720 177.789 176.094 -0.042 0.000 1.064 217 V CA 1.960 64.220 62.300 -0.066 0.000 1.066 217 V CB -1.017 30.781 31.823 -0.043 0.000 0.667 217 V HN 0.155 nan 8.190 nan 0.000 0.461 218 E N -0.499 119.677 120.200 -0.040 0.000 2.516 218 E HA -0.088 4.264 4.350 0.004 0.000 0.199 218 E C 1.805 178.368 176.600 -0.061 0.000 1.069 218 E CA 0.250 56.632 56.400 -0.031 0.000 0.876 218 E CB -0.026 29.665 29.700 -0.016 0.000 0.843 218 E HN 0.611 nan 8.360 nan 0.000 0.530 219 R N 0.297 120.757 120.500 -0.067 0.000 2.359 219 R HA 0.044 4.386 4.340 0.004 0.000 0.231 219 R C 0.784 177.070 176.300 -0.025 0.000 0.913 219 R CA -0.044 56.016 56.100 -0.066 0.000 1.075 219 R CB 0.344 30.601 30.300 -0.071 0.000 1.087 219 R HN 0.029 nan 8.270 nan 0.000 0.515 220 D N 1.688 122.080 120.400 -0.012 0.000 2.144 220 D HA -0.148 4.494 4.640 0.004 0.000 0.199 220 D C 1.357 177.668 176.300 0.020 0.000 0.984 220 D CA 1.378 55.386 54.000 0.014 0.000 0.834 220 D CB 0.240 41.050 40.800 0.015 0.000 0.955 220 D HN 0.213 nan 8.370 nan 0.000 0.465 221 E N -0.005 120.201 120.200 0.010 0.000 2.072 221 E HA -0.109 4.243 4.350 0.004 0.000 0.191 221 E C 2.320 178.929 176.600 0.016 0.000 0.985 221 E CA 0.811 57.220 56.400 0.015 0.000 0.801 221 E CB -0.171 29.537 29.700 0.013 0.000 0.750 221 E HN 0.285 nan 8.360 nan 0.000 0.452 222 V N -1.558 118.356 119.914 0.000 0.000 2.626 222 V HA -0.157 3.965 4.120 0.004 0.000 0.252 222 V C 1.928 178.044 176.094 0.035 0.000 1.067 222 V CA 1.836 64.136 62.300 0.001 0.000 1.081 222 V CB -0.908 30.892 31.823 -0.038 0.000 0.686 222 V HN 0.121 nan 8.190 nan 0.000 0.468 223 T N 1.261 115.840 114.554 0.042 0.000 2.777 223 T HA -0.000 4.352 4.350 0.004 0.000 0.266 223 T C 2.194 176.937 174.700 0.071 0.000 1.040 223 T CA 1.913 64.055 62.100 0.070 0.000 1.141 223 T CB -0.506 68.405 68.868 0.072 0.000 0.868 223 T HN 0.724 nan 8.240 nan 0.000 0.444 224 A N 1.438 124.292 122.820 0.057 0.000 1.940 224 A HA 0.109 4.432 4.320 0.004 0.000 0.219 224 A C 2.614 180.240 177.584 0.070 0.000 1.176 224 A CA 1.866 53.938 52.037 0.058 0.000 0.631 224 A CB -1.050 17.977 19.000 0.045 0.000 0.814 224 A HN 0.505 nan 8.150 nan 0.000 0.446 225 A N -0.104 122.755 122.820 0.065 0.000 1.883 225 A HA -0.146 4.176 4.320 0.004 0.000 0.217 225 A C 2.476 180.130 177.584 0.116 0.000 1.186 225 A CA 2.687 54.768 52.037 0.074 0.000 0.624 225 A CB -1.520 17.504 19.000 0.040 0.000 0.822 225 A HN 0.837 nan 8.150 nan 0.000 0.444 226 T N -3.365 111.260 114.554 0.118 0.000 2.833 226 T HA -0.127 4.225 4.350 0.004 0.000 0.269 226 T C 1.771 176.577 174.700 0.176 0.000 1.054 226 T CA 2.084 64.285 62.100 0.169 0.000 1.135 226 T CB -0.946 68.015 68.868 0.155 0.000 0.869 226 T HN 0.329 nan 8.240 nan 0.000 0.466 227 T N 2.110 116.739 114.554 0.125 0.000 2.674 227 T HA 0.104 4.456 4.350 0.004 0.000 0.265 227 T C 2.497 177.261 174.700 0.108 0.000 1.039 227 T CA 1.400 63.561 62.100 0.102 0.000 1.150 227 T CB -0.902 68.012 68.868 0.076 0.000 0.864 227 T HN 0.608 nan 8.240 nan 0.000 0.427 228 A N 0.567 123.456 122.820 0.115 0.000 1.877 228 A HA -0.119 4.204 4.320 0.004 0.000 0.216 228 A C 2.117 179.781 177.584 0.134 0.000 1.186 228 A CA 1.795 53.898 52.037 0.109 0.000 0.620 228 A CB -1.155 17.907 19.000 0.104 0.000 0.822 228 A HN 0.594 nan 8.150 nan 0.000 0.443 229 Y N 0.858 121.183 120.300 0.042 0.000 2.128 229 Y HA -0.129 4.423 4.550 0.003 0.000 0.284 229 Y C 2.481 178.401 175.900 0.033 0.000 1.154 229 Y CA 1.694 59.817 58.100 0.039 0.000 1.149 229 Y CB -0.841 37.648 38.460 0.047 0.000 0.976 229 Y HN 0.221 nan 8.280 nan 0.000 0.505 230 G N 0.345 109.201 108.800 0.092 0.000 2.418 230 G HA2 -0.253 3.710 3.960 0.004 0.000 0.217 230 G HA3 -0.253 3.710 3.960 0.004 0.000 0.217 230 G C 1.750 176.624 174.900 -0.042 0.000 1.158 230 G CA 1.319 46.415 45.100 -0.007 0.000 0.771 230 G HN 0.511 nan 8.290 nan 0.000 0.545 231 I N 0.489 121.061 120.570 0.004 0.000 2.226 231 I HA -0.164 4.009 4.170 0.004 0.000 0.245 231 I C 2.816 178.912 176.117 -0.035 0.000 1.100 231 I CA 0.761 62.064 61.300 0.004 0.000 1.374 231 I CB -0.191 37.829 38.000 0.034 0.000 1.057 231 I HN 0.102 nan 8.210 nan 0.000 0.413 232 M N 0.343 119.908 119.600 -0.059 0.000 2.202 232 M HA -0.178 4.304 4.480 0.004 0.000 0.262 232 M C 1.974 178.187 176.300 -0.146 0.000 1.063 232 M CA 1.635 56.882 55.300 -0.088 0.000 1.097 232 M CB -0.970 31.579 32.600 -0.086 0.000 1.382 232 M HN 0.113 nan 8.290 nan 0.000 0.413 233 K N -0.729 119.539 120.400 -0.221 0.000 2.418 233 K HA 0.174 4.496 4.320 0.004 0.000 0.195 233 K C 1.283 177.815 176.600 -0.114 0.000 1.035 233 K CA 0.891 57.052 56.287 -0.211 0.000 1.003 233 K CB -0.084 32.235 32.500 -0.302 0.000 0.793 233 K HN 0.548 nan 8.250 nan 0.000 0.494 234 G N 1.387 110.140 108.800 -0.079 0.000 2.168 234 G HA2 -0.241 3.721 3.960 0.004 0.000 0.197 234 G HA3 -0.241 3.721 3.960 0.004 0.000 0.197 234 G C 0.212 175.101 174.900 -0.018 0.000 0.997 234 G CA 0.119 45.192 45.100 -0.046 0.000 0.658 234 G HN 0.199 nan 8.290 nan 0.000 0.513 235 V N -1.218 118.695 119.914 -0.000 0.000 2.843 235 V HA 0.617 4.739 4.120 0.004 0.000 0.305 235 V C 1.397 177.542 176.094 0.085 0.000 1.065 235 V CA -0.044 62.287 62.300 0.051 0.000 1.116 235 V CB 1.148 33.011 31.823 0.067 0.000 0.968 235 V HN 0.163 nan 8.190 nan 0.000 0.487 236 R N 2.821 123.414 120.500 0.155 0.000 2.312 236 R HA 0.597 4.939 4.340 0.004 0.000 0.205 236 R C 0.401 176.910 176.300 0.348 0.000 0.904 236 R CA 0.897 57.125 56.100 0.213 0.000 1.052 236 R CB -0.005 30.359 30.300 0.107 0.000 1.014 236 R HN 1.093 nan 8.270 nan 0.000 0.503 237 A N 0.067 123.075 122.820 0.314 0.000 2.608 237 A HA 0.569 4.892 4.320 0.004 0.000 0.292 237 A C -1.198 176.436 177.584 0.084 0.000 1.066 237 A CA -0.647 51.489 52.037 0.165 0.000 0.676 237 A CB 1.489 20.503 19.000 0.024 0.000 1.277 237 A HN -0.046 nan 8.150 nan 0.000 0.413 238 V N -1.342 118.586 119.914 0.024 0.000 2.760 238 V HA 0.834 4.957 4.120 0.004 0.000 0.309 238 V C -0.398 175.677 176.094 -0.032 0.000 1.077 238 V CA -0.835 61.472 62.300 0.012 0.000 0.910 238 V CB 1.669 33.512 31.823 0.034 0.000 1.008 238 V HN 1.076 nan 8.190 nan 0.000 0.424 239 R N 3.139 123.612 120.500 -0.045 0.000 2.215 239 R HA 0.783 5.125 4.340 0.004 0.000 0.336 239 R C -0.833 175.415 176.300 -0.087 0.000 0.996 239 R CA -0.254 55.795 56.100 -0.085 0.000 0.847 239 R CB 1.452 31.695 30.300 -0.095 0.000 1.127 239 R HN 1.130 nan 8.270 nan 0.000 0.465 240 V N 0.909 120.760 119.914 -0.105 0.000 3.078 240 V HA 0.403 4.525 4.120 0.004 0.000 0.311 240 V C -0.070 175.940 176.094 -0.141 0.000 1.138 240 V CA -0.752 61.495 62.300 -0.089 0.000 1.007 240 V CB 2.020 33.840 31.823 -0.004 0.000 1.045 240 V HN 0.848 nan 8.190 nan 0.000 0.432 241 H N 0.618 119.684 119.070 -0.007 0.000 2.355 241 H HA 0.205 4.763 4.556 0.004 0.000 0.303 241 H C 1.213 176.536 175.328 -0.009 0.000 1.061 241 H CA 1.534 57.575 56.048 -0.013 0.000 1.368 241 H CB 0.247 30.000 29.762 -0.016 0.000 1.412 241 H HN 0.701 nan 8.280 nan 0.000 0.523 242 N N 1.407 120.183 118.700 0.127 0.000 2.663 242 N HA -0.014 4.728 4.740 0.004 0.000 0.250 242 N C 0.817 176.351 175.510 0.039 0.000 1.129 242 N CA 0.045 53.136 53.050 0.067 0.000 0.995 242 N CB 0.553 39.073 38.487 0.055 0.000 1.324 242 N HN 0.048 nan 8.380 nan 0.000 0.512 243 V N 2.893 122.823 119.914 0.026 0.000 2.261 243 V HA -0.215 3.907 4.120 0.004 0.000 0.246 243 V C 2.303 178.405 176.094 0.013 0.000 1.047 243 V CA 1.792 64.099 62.300 0.012 0.000 1.015 243 V CB -0.507 31.318 31.823 0.003 0.000 0.642 243 V HN 0.667 nan 8.190 nan 0.000 0.446 244 E N -0.196 120.012 120.200 0.013 0.000 2.058 244 E HA -0.286 4.066 4.350 0.004 0.000 0.194 244 E C 2.214 178.822 176.600 0.014 0.000 0.997 244 E CA 1.802 58.208 56.400 0.010 0.000 0.801 244 E CB -0.185 29.519 29.700 0.007 0.000 0.746 244 E HN 0.408 nan 8.360 nan 0.000 0.450 245 L N 1.869 123.102 121.223 0.018 0.000 1.989 245 L HA -0.230 4.112 4.340 0.004 0.000 0.211 245 L C 1.823 178.707 176.870 0.024 0.000 1.071 245 L CA 1.930 56.782 54.840 0.021 0.000 0.749 245 L CB -0.697 41.377 42.059 0.025 0.000 0.890 245 L HN 0.161 nan 8.230 nan 0.000 0.431 246 N N -0.276 118.441 118.700 0.028 0.000 2.188 246 N HA -0.125 4.617 4.740 0.004 0.000 0.184 246 N C 1.771 177.298 175.510 0.029 0.000 1.018 246 N CA 1.370 54.439 53.050 0.031 0.000 0.858 246 N CB -0.228 38.278 38.487 0.031 0.000 0.989 246 N HN 0.540 nan 8.380 nan 0.000 0.426 247 A N 1.863 124.696 122.820 0.022 0.000 1.877 247 A HA -0.144 4.178 4.320 0.004 0.000 0.216 247 A C 2.204 179.802 177.584 0.023 0.000 1.186 247 A CA 1.386 53.436 52.037 0.021 0.000 0.620 247 A CB -0.364 18.644 19.000 0.014 0.000 0.822 247 A HN 0.209 nan 8.150 nan 0.000 0.443 248 K N -1.012 119.398 120.400 0.018 0.000 2.057 248 K HA -0.059 4.263 4.320 0.004 0.000 0.206 248 K C 1.943 178.554 176.600 0.018 0.000 1.050 248 K CA 1.266 57.561 56.287 0.013 0.000 0.935 248 K CB -0.320 32.184 32.500 0.006 0.000 0.715 248 K HN 0.378 nan 8.250 nan 0.000 0.439 249 L N 1.057 122.295 121.223 0.025 0.000 2.017 249 L HA -0.107 4.235 4.340 0.004 0.000 0.208 249 L C 2.183 179.079 176.870 0.044 0.000 1.073 249 L CA 1.800 56.659 54.840 0.032 0.000 0.745 249 L CB -0.633 41.448 42.059 0.037 0.000 0.894 249 L HN 0.118 nan 8.230 nan 0.000 0.432 250 A N -0.810 122.037 122.820 0.046 0.000 1.972 250 A HA -0.261 4.061 4.320 0.004 0.000 0.219 250 A C 2.440 180.063 177.584 0.065 0.000 1.169 250 A CA 1.910 53.980 52.037 0.056 0.000 0.635 250 A CB -0.629 18.402 19.000 0.052 0.000 0.810 250 A HN 0.514 nan 8.150 nan 0.000 0.446 251 K N -0.652 119.782 120.400 0.058 0.000 2.097 251 K HA -0.100 4.223 4.320 0.004 0.000 0.206 251 K C 2.044 178.703 176.600 0.098 0.000 1.049 251 K CA 1.268 57.598 56.287 0.071 0.000 0.933 251 K CB -0.446 32.081 32.500 0.045 0.000 0.717 251 K HN 0.407 nan 8.250 nan 0.000 0.442 252 G N 1.559 110.396 108.800 0.063 0.000 2.414 252 G HA2 -0.186 3.777 3.960 0.004 0.000 0.215 252 G HA3 -0.186 3.777 3.960 0.004 0.000 0.215 252 G C 1.440 176.418 174.900 0.131 0.000 1.188 252 G CA 0.569 45.706 45.100 0.062 0.000 0.783 252 G HN 0.160 nan 8.290 nan 0.000 0.537 253 I N 1.726 122.357 120.570 0.101 0.000 2.226 253 I HA -0.104 4.068 4.170 0.004 0.000 0.245 253 I C 2.203 178.386 176.117 0.111 0.000 1.100 253 I CA 1.239 62.599 61.300 0.100 0.000 1.374 253 I CB -0.942 37.102 38.000 0.073 0.000 1.057 253 I HN 0.096 nan 8.210 nan 0.000 0.413 254 D N 0.675 121.141 120.400 0.110 0.000 2.123 254 D HA -0.227 4.415 4.640 0.004 0.000 0.196 254 D C 2.038 178.406 176.300 0.113 0.000 0.992 254 D CA 1.113 55.168 54.000 0.093 0.000 0.833 254 D CB -0.501 40.352 40.800 0.089 0.000 0.954 254 D HN 0.287 nan 8.370 nan 0.000 0.455 255 F N 1.288 121.249 119.950 0.019 0.000 2.075 255 F HA -0.145 4.384 4.527 0.003 0.000 0.297 255 F C 2.117 177.929 175.800 0.020 0.000 1.113 255 F CA 1.233 59.244 58.000 0.018 0.000 1.218 255 F CB -0.385 38.626 39.000 0.018 0.000 0.984 255 F HN -0.109 nan 8.300 nan 0.000 0.472 256 L N 0.112 121.532 121.223 0.330 0.000 2.046 256 L HA -0.231 4.111 4.340 0.004 0.000 0.208 256 L C 2.470 179.368 176.870 0.045 0.000 1.077 256 L CA 1.638 56.599 54.840 0.202 0.000 0.747 256 L CB -0.728 41.451 42.059 0.199 0.000 0.896 256 L HN 0.094 nan 8.230 nan 0.000 0.432 257 K N -0.454 119.963 120.400 0.029 0.000 2.057 257 K HA -0.196 4.126 4.320 0.004 0.000 0.206 257 K C 2.134 178.709 176.600 -0.042 0.000 1.050 257 K CA 1.143 57.427 56.287 -0.006 0.000 0.935 257 K CB -0.040 32.458 32.500 -0.002 0.000 0.715 257 K HN 0.052 nan 8.250 nan 0.000 0.439 258 E N 1.559 121.714 120.200 -0.075 0.000 2.047 258 E HA -0.202 4.151 4.350 0.004 0.000 0.191 258 E C 1.612 178.123 176.600 -0.150 0.000 0.987 258 E CA 1.447 57.782 56.400 -0.108 0.000 0.799 258 E CB -0.366 29.257 29.700 -0.128 0.000 0.752 258 E HN 0.180 nan 8.360 nan 0.000 0.449 259 N N 0.619 119.165 118.700 -0.255 0.000 2.104 259 N HA -0.227 4.515 4.740 0.004 0.000 0.190 259 N C 1.804 177.274 175.510 -0.066 0.000 1.024 259 N CA 1.891 54.794 53.050 -0.244 0.000 0.853 259 N CB -0.222 38.059 38.487 -0.342 0.000 1.008 259 N HN 0.340 nan 8.380 nan 0.000 0.424 260 E N -0.233 119.962 120.200 -0.009 0.000 2.051 260 E HA -0.232 4.121 4.350 0.004 0.000 0.192 260 E C 1.844 178.531 176.600 0.145 0.000 0.991 260 E CA 0.941 57.399 56.400 0.096 0.000 0.799 260 E CB -0.325 29.393 29.700 0.031 0.000 0.748 260 E HN 0.474 nan 8.360 nan 0.000 0.449 261 N N 0.218 118.938 118.700 0.032 0.000 2.106 261 N HA -0.176 4.566 4.740 0.004 0.000 0.188 261 N C 1.905 177.442 175.510 0.045 0.000 1.029 261 N CA 1.351 54.418 53.050 0.029 0.000 0.848 261 N CB -0.127 38.351 38.487 -0.015 0.000 1.007 261 N HN 0.199 nan 8.380 nan 0.000 0.423 262 A N 1.666 124.486 122.820 0.001 0.000 1.917 262 A HA -0.128 4.195 4.320 0.004 0.000 0.219 262 A C 2.131 179.710 177.584 -0.008 0.000 1.182 262 A CA 1.255 53.282 52.037 -0.018 0.000 0.633 262 A CB -0.530 18.436 19.000 -0.057 0.000 0.819 262 A HN 0.400 nan 8.150 nan 0.000 0.448 263 R N -1.671 118.830 120.500 0.003 0.000 2.313 263 R HA 0.055 4.397 4.340 0.004 0.000 0.199 263 R C 0.377 176.563 176.300 -0.189 0.000 0.958 263 R CA 0.706 56.763 56.100 -0.072 0.000 1.047 263 R CB -0.120 30.125 30.300 -0.092 0.000 0.955 263 R HN 0.720 nan 8.270 nan 0.000 0.481 264 H N -0.857 118.198 119.070 -0.026 0.000 3.078 264 H HA 0.201 4.759 4.556 0.003 0.000 0.263 264 H C -0.189 175.127 175.328 -0.021 0.000 1.177 264 H CA -0.585 55.451 56.048 -0.020 0.000 1.128 264 H CB 0.365 30.115 29.762 -0.019 0.000 1.623 264 H HN 0.019 nan 8.280 nan 0.000 0.592 265 N N 0.000 118.737 118.700 0.061 0.000 1.763 265 N HA 0.000 4.742 4.740 0.004 0.000 0.220 265 N CA 0.000 53.066 53.050 0.028 0.000 0.885 265 N CB 0.000 38.492 38.487 0.007 0.000 1.341 265 N HN 0.000 nan 8.380 nan 0.000 0.667