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 3a4i_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDWGRFVEEK VREIRETVGD SKAIIALSGG VDSSTAAVLA HKAIGDRLHA DATA SEQUENCE VFVNTGFLRK GEPEFVVKTF RDEFGMNLHY VDAQDRFFSA LKGVTDPEEK DATA SEQUENCE RKIIGRVFIE VFEEVAKKIG AEYLIQGTIA PXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXNLKLIEP LRDLYKDEVR ELAKFLGLPE KIYNRMPFPG PGLAVRVIGE DATA SEQUENCE VTPEKIRIVR EANAIVEEEV ERAGLRPWQA FAVLLGVKTV GVQGDIRAYK DATA SEQUENCE ETIAVRIVES IDGMTANAMN VPWEVLQRIA FRITSEIPEV GRVLYDITNK DATA SEQUENCE PPATIEFE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.892 176.300 -0.681 0.000 1.140 1 M CA 0.000 54.859 55.300 -0.735 0.000 0.988 1 M CB 0.000 31.812 32.600 -1.314 0.000 1.302 2 D N 1.531 121.639 120.400 -0.486 0.000 2.600 2 D HA 0.187 4.830 4.640 0.005 0.000 0.226 2 D C 0.398 176.529 176.300 -0.283 0.000 1.119 2 D CA 0.487 54.316 54.000 -0.285 0.000 1.051 2 D CB -0.190 40.523 40.800 -0.145 0.000 1.106 2 D HN 0.399 nan 8.370 nan 0.000 0.491 3 W N 1.285 122.385 121.300 -0.332 0.000 2.363 3 W HA -0.050 4.613 4.660 0.005 0.000 0.296 3 W C 2.436 178.665 176.519 -0.483 0.000 1.212 3 W CA 0.490 57.496 57.345 -0.566 0.000 1.260 3 W CB -0.009 28.714 29.460 -1.228 0.000 1.131 3 W HN 0.384 nan 8.180 nan 0.000 0.530 4 G N 0.366 109.077 108.800 -0.148 0.000 2.421 4 G HA2 -0.297 3.665 3.960 0.005 0.000 0.216 4 G HA3 -0.297 3.665 3.960 0.005 0.000 0.216 4 G C 1.448 176.448 174.900 0.167 0.000 1.171 4 G CA 1.143 46.362 45.100 0.198 0.000 0.775 4 G HN 0.217 nan 8.290 nan 0.000 0.543 5 R N -0.824 119.736 120.500 0.099 0.000 2.090 5 R HA 0.028 4.371 4.340 0.005 0.000 0.228 5 R C 2.221 178.583 176.300 0.104 0.000 1.110 5 R CA 0.984 57.132 56.100 0.080 0.000 0.973 5 R CB -0.402 29.922 30.300 0.039 0.000 0.869 5 R HN 0.352 nan 8.270 nan 0.000 0.440 6 F N 0.617 120.578 119.950 0.018 0.000 2.102 6 F HA -0.199 4.331 4.527 0.005 0.000 0.298 6 F C 1.868 177.742 175.800 0.123 0.000 1.105 6 F CA 1.556 59.600 58.000 0.073 0.000 1.239 6 F CB -0.391 38.698 39.000 0.149 0.000 0.991 6 F HN -0.203 nan 8.300 nan 0.000 0.474 7 V N 0.753 120.831 119.914 0.274 0.000 2.255 7 V HA -0.317 3.805 4.120 0.005 0.000 0.247 7 V C 2.403 178.524 176.094 0.045 0.000 1.051 7 V CA 2.339 64.751 62.300 0.186 0.000 1.018 7 V CB -0.779 31.265 31.823 0.368 0.000 0.641 7 V HN 0.361 nan 8.190 nan 0.000 0.445 8 E N -0.295 119.949 120.200 0.074 0.000 2.065 8 E HA -0.343 4.010 4.350 0.005 0.000 0.201 8 E C 2.299 178.880 176.600 -0.031 0.000 1.016 8 E CA 2.083 58.503 56.400 0.033 0.000 0.818 8 E CB -0.160 29.568 29.700 0.047 0.000 0.749 8 E HN 0.719 nan 8.360 nan 0.000 0.453 9 E N 0.470 120.624 120.200 -0.076 0.000 2.072 9 E HA -0.221 4.132 4.350 0.005 0.000 0.191 9 E C 2.028 178.531 176.600 -0.163 0.000 0.985 9 E CA 1.192 57.525 56.400 -0.112 0.000 0.801 9 E CB 0.114 29.738 29.700 -0.128 0.000 0.750 9 E HN -0.113 nan 8.360 nan 0.000 0.452 10 K N 0.127 120.366 120.400 -0.267 0.000 2.031 10 K HA -0.060 4.263 4.320 0.005 0.000 0.205 10 K C 1.928 178.451 176.600 -0.128 0.000 1.049 10 K CA 1.137 57.261 56.287 -0.272 0.000 0.939 10 K CB -0.534 31.697 32.500 -0.450 0.000 0.717 10 K HN 0.040 nan 8.250 nan 0.000 0.438 11 V N 1.267 121.133 119.914 -0.080 0.000 2.332 11 V HA -0.269 3.854 4.120 0.005 0.000 0.248 11 V C 2.427 178.495 176.094 -0.044 0.000 1.055 11 V CA 2.075 64.354 62.300 -0.034 0.000 1.038 11 V CB -0.444 31.379 31.823 0.000 0.000 0.651 11 V HN 0.320 nan 8.190 nan 0.000 0.450 12 R N -0.433 120.038 120.500 -0.049 0.000 2.083 12 R HA -0.223 4.120 4.340 0.005 0.000 0.237 12 R C 2.429 178.697 176.300 -0.054 0.000 1.137 12 R CA 1.939 58.013 56.100 -0.044 0.000 0.951 12 R CB -0.363 29.913 30.300 -0.040 0.000 0.851 12 R HN 0.636 nan 8.270 nan 0.000 0.434 13 E N 0.770 120.929 120.200 -0.067 0.000 2.038 13 E HA -0.219 4.133 4.350 0.005 0.000 0.195 13 E C 1.991 178.548 176.600 -0.072 0.000 1.000 13 E CA 1.421 57.781 56.400 -0.066 0.000 0.803 13 E CB -0.067 29.586 29.700 -0.078 0.000 0.750 13 E HN 0.269 nan 8.360 nan 0.000 0.448 14 I N 0.478 121.004 120.570 -0.074 0.000 2.163 14 I HA -0.309 3.864 4.170 0.005 0.000 0.243 14 I C 2.741 178.793 176.117 -0.108 0.000 1.085 14 I CA 1.180 62.427 61.300 -0.087 0.000 1.347 14 I CB -0.329 37.637 38.000 -0.057 0.000 1.044 14 I HN 0.084 nan 8.210 nan 0.000 0.408 15 R N 0.661 121.115 120.500 -0.077 0.000 2.103 15 R HA -0.225 4.118 4.340 0.005 0.000 0.242 15 R C 2.171 178.423 176.300 -0.080 0.000 1.142 15 R CA 1.825 57.882 56.100 -0.071 0.000 0.960 15 R CB -0.429 29.843 30.300 -0.046 0.000 0.858 15 R HN 0.514 nan 8.270 nan 0.000 0.439 16 E N -0.742 119.416 120.200 -0.071 0.000 2.152 16 E HA -0.092 4.261 4.350 0.005 0.000 0.192 16 E C 1.845 178.398 176.600 -0.079 0.000 0.983 16 E CA 1.309 57.674 56.400 -0.058 0.000 0.818 16 E CB 0.095 29.771 29.700 -0.040 0.000 0.758 16 E HN 0.298 nan 8.360 nan 0.000 0.467 17 T N 0.424 114.903 114.554 -0.126 0.000 2.770 17 T HA -0.078 4.275 4.350 0.005 0.000 0.263 17 T C 2.062 176.528 174.700 -0.391 0.000 1.039 17 T CA 0.864 62.854 62.100 -0.183 0.000 1.142 17 T CB -0.003 68.752 68.868 -0.188 0.000 0.868 17 T HN -0.025 nan 8.240 nan 0.000 0.435 18 V N 0.556 120.185 119.914 -0.475 0.000 2.488 18 V HA 0.159 4.282 4.120 0.005 0.000 0.246 18 V C 2.136 178.114 176.094 -0.193 0.000 1.046 18 V CA 1.062 62.994 62.300 -0.613 0.000 1.053 18 V CB -1.520 30.059 31.823 -0.406 0.000 0.679 18 V HN 0.726 nan 8.190 nan 0.000 0.458 19 G N 1.927 110.663 108.800 -0.106 0.000 2.622 19 G HA2 -0.423 3.540 3.960 0.005 0.000 0.307 19 G HA3 -0.423 3.540 3.960 0.005 0.000 0.307 19 G C 0.503 175.403 174.900 0.001 0.000 1.226 19 G CA 0.648 45.733 45.100 -0.025 0.000 0.997 19 G HN 0.677 nan 8.290 nan 0.000 0.551 20 D N 0.783 121.204 120.400 0.036 0.000 2.342 20 D HA 0.352 4.995 4.640 0.005 0.000 0.221 20 D C 1.107 177.454 176.300 0.078 0.000 1.101 20 D CA 0.778 54.806 54.000 0.047 0.000 0.837 20 D CB -0.088 40.736 40.800 0.040 0.000 0.938 20 D HN 0.415 nan 8.370 nan 0.000 0.508 21 S N -0.002 115.767 115.700 0.116 0.000 2.624 21 S HA 0.262 4.735 4.470 0.005 0.000 0.263 21 S C 0.358 175.062 174.600 0.173 0.000 1.287 21 S CA -0.615 57.688 58.200 0.172 0.000 0.990 21 S CB 1.209 64.607 63.200 0.331 0.000 0.950 21 S HN 0.088 nan 8.310 nan 0.000 0.561 22 K N 0.707 121.217 120.400 0.184 0.000 2.143 22 K HA 0.645 4.968 4.320 0.005 0.000 0.272 22 K C -0.405 176.345 176.600 0.249 0.000 1.001 22 K CA -0.386 56.029 56.287 0.212 0.000 0.915 22 K CB 1.208 33.808 32.500 0.167 0.000 1.047 22 K HN 0.623 nan 8.250 nan 0.000 0.458 23 A N 2.913 125.886 122.820 0.255 0.000 2.384 23 A HA 0.697 5.020 4.320 0.005 0.000 0.312 23 A C -1.148 176.579 177.584 0.239 0.000 1.113 23 A CA -0.817 51.368 52.037 0.248 0.000 0.779 23 A CB 0.944 20.070 19.000 0.209 0.000 1.307 23 A HN 0.788 nan 8.150 nan 0.000 0.436 24 I N 0.952 121.647 120.570 0.208 0.000 2.689 24 I HA 0.741 4.914 4.170 0.005 0.000 0.299 24 I C -1.489 174.785 176.117 0.262 0.000 1.059 24 I CA -1.194 60.236 61.300 0.218 0.000 1.055 24 I CB 1.564 39.627 38.000 0.105 0.000 1.243 24 I HN 0.721 nan 8.210 nan 0.000 0.425 25 I N 5.979 126.715 120.570 0.278 0.000 2.722 25 I HA 0.614 4.787 4.170 0.005 0.000 0.295 25 I C -0.801 175.470 176.117 0.257 0.000 1.161 25 I CA -0.515 60.922 61.300 0.228 0.000 1.032 25 I CB 1.937 40.004 38.000 0.113 0.000 1.244 25 I HN 0.667 nan 8.210 nan 0.000 0.421 26 A N 8.067 130.974 122.820 0.145 0.000 2.276 26 A HA 0.638 4.960 4.320 0.005 0.000 0.300 26 A C -0.938 176.669 177.584 0.038 0.000 1.235 26 A CA -0.417 51.675 52.037 0.091 0.000 0.867 26 A CB 0.269 19.173 19.000 -0.159 0.000 1.137 26 A HN 0.676 nan 8.150 nan 0.000 0.527 27 L N 3.180 124.449 121.223 0.076 0.000 2.282 27 L HA 0.305 4.647 4.340 0.005 0.000 0.288 27 L C 1.197 178.168 176.870 0.169 0.000 1.033 27 L CA -0.260 54.577 54.840 -0.004 0.000 0.807 27 L CB 1.840 43.795 42.059 -0.174 0.000 1.209 27 L HN 0.943 nan 8.230 nan 0.000 0.423 28 S N 0.096 115.853 115.700 0.095 0.000 2.505 28 S HA 0.207 4.680 4.470 0.005 0.000 0.216 28 S C 1.294 176.034 174.600 0.235 0.000 1.018 28 S CA 0.316 58.611 58.200 0.158 0.000 0.911 28 S CB 0.870 64.092 63.200 0.038 0.000 0.818 28 S HN 0.995 nan 8.310 nan 0.000 0.497 29 G N 0.935 109.827 108.800 0.153 0.000 2.213 29 G HA2 -0.104 3.859 3.960 0.005 0.000 0.236 29 G HA3 -0.104 3.859 3.960 0.005 0.000 0.236 29 G C 0.487 175.485 174.900 0.164 0.000 0.991 29 G CA -0.193 45.026 45.100 0.199 0.000 0.629 29 G HN 1.068 nan 8.290 nan 0.000 0.517 30 G N -0.578 108.286 108.800 0.106 0.000 2.544 30 G HA2 0.497 4.460 3.960 0.005 0.000 0.242 30 G HA3 0.497 4.460 3.960 0.005 0.000 0.242 30 G C 1.286 176.232 174.900 0.078 0.000 1.247 30 G CA 0.584 45.731 45.100 0.077 0.000 0.840 30 G HN 1.022 nan 8.290 nan 0.000 0.578 31 V N 0.833 120.788 119.914 0.068 0.000 2.407 31 V HA -0.143 3.980 4.120 0.005 0.000 0.248 31 V C 2.296 178.425 176.094 0.058 0.000 1.055 31 V CA 2.856 65.203 62.300 0.077 0.000 1.049 31 V CB -0.494 31.376 31.823 0.078 0.000 0.662 31 V HN 0.723 nan 8.190 nan 0.000 0.455 32 D N 0.361 120.784 120.400 0.038 0.000 2.078 32 D HA -0.142 4.501 4.640 0.005 0.000 0.193 32 D C 2.480 178.791 176.300 0.019 0.000 0.990 32 D CA 1.987 56.004 54.000 0.028 0.000 0.827 32 D CB -0.650 40.162 40.800 0.020 0.000 0.975 32 D HN 0.657 nan 8.370 nan 0.000 0.451 33 S N 0.077 115.777 115.700 0.001 0.000 2.382 33 S HA -0.128 4.345 4.470 0.005 0.000 0.228 33 S C 2.139 176.709 174.600 -0.050 0.000 1.027 33 S CA 1.406 59.589 58.200 -0.029 0.000 0.991 33 S CB -0.471 62.697 63.200 -0.053 0.000 0.823 33 S HN 0.057 nan 8.310 nan 0.000 0.469 34 S N 1.718 117.411 115.700 -0.012 0.000 2.356 34 S HA -0.081 4.392 4.470 0.005 0.000 0.223 34 S C 2.114 176.757 174.600 0.071 0.000 1.032 34 S CA 1.738 59.978 58.200 0.068 0.000 1.005 34 S CB -0.977 62.379 63.200 0.261 0.000 0.867 34 S HN 0.743 nan 8.310 nan 0.000 0.449 35 T N 2.375 116.961 114.554 0.053 0.000 2.737 35 T HA 0.013 4.365 4.350 0.005 0.000 0.265 35 T C 2.174 176.907 174.700 0.055 0.000 1.038 35 T CA 1.163 63.290 62.100 0.045 0.000 1.144 35 T CB -0.523 68.364 68.868 0.032 0.000 0.866 35 T HN 0.448 nan 8.240 nan 0.000 0.434 36 A N 1.505 124.354 122.820 0.048 0.000 1.940 36 A HA 0.114 4.437 4.320 0.005 0.000 0.219 36 A C 2.623 180.238 177.584 0.052 0.000 1.176 36 A CA 1.872 53.942 52.037 0.055 0.000 0.631 36 A CB -1.065 17.962 19.000 0.045 0.000 0.814 36 A HN 0.510 nan 8.150 nan 0.000 0.446 37 A N -0.595 122.238 122.820 0.021 0.000 1.898 37 A HA 0.022 4.345 4.320 0.005 0.000 0.216 37 A C 2.225 179.853 177.584 0.074 0.000 1.181 37 A CA 1.736 53.781 52.037 0.012 0.000 0.620 37 A CB -0.909 18.024 19.000 -0.112 0.000 0.819 37 A HN 0.394 nan 8.150 nan 0.000 0.442 38 V N 0.251 120.201 119.914 0.060 0.000 2.343 38 V HA -0.263 3.860 4.120 0.005 0.000 0.247 38 V C 2.573 178.764 176.094 0.162 0.000 1.051 38 V CA 1.922 64.281 62.300 0.098 0.000 1.036 38 V CB -0.858 30.962 31.823 -0.004 0.000 0.654 38 V HN 0.559 nan 8.190 nan 0.000 0.451 39 L N 0.196 121.493 121.223 0.124 0.000 2.012 39 L HA -0.206 4.136 4.340 0.005 0.000 0.210 39 L C 2.770 179.698 176.870 0.096 0.000 1.073 39 L CA 1.823 56.731 54.840 0.114 0.000 0.748 39 L CB -0.872 41.248 42.059 0.102 0.000 0.891 39 L HN 0.370 nan 8.230 nan 0.000 0.431 40 A N -0.820 122.059 122.820 0.098 0.000 1.933 40 A HA -0.297 4.025 4.320 0.005 0.000 0.218 40 A C 2.115 179.774 177.584 0.124 0.000 1.175 40 A CA 1.984 54.075 52.037 0.089 0.000 0.628 40 A CB -0.825 18.229 19.000 0.090 0.000 0.814 40 A HN 0.521 nan 8.150 nan 0.000 0.444 41 H N 0.020 119.124 119.070 0.057 0.000 2.353 41 H HA -0.011 4.548 4.556 0.005 0.000 0.300 41 H C 1.905 177.272 175.328 0.065 0.000 1.090 41 H CA 2.080 58.167 56.048 0.066 0.000 1.327 41 H CB -0.111 29.711 29.762 0.099 0.000 1.383 41 H HN 0.459 nan 8.280 nan 0.000 0.508 42 K N -0.361 120.067 120.400 0.046 0.000 2.147 42 K HA -0.073 4.250 4.320 0.005 0.000 0.205 42 K C 2.327 178.900 176.600 -0.045 0.000 1.049 42 K CA 0.911 57.184 56.287 -0.023 0.000 0.936 42 K CB -0.047 32.490 32.500 0.062 0.000 0.722 42 K HN 0.345 nan 8.250 nan 0.000 0.446 43 A N 1.470 124.281 122.820 -0.014 0.000 1.855 43 A HA -0.100 4.222 4.320 0.005 0.000 0.215 43 A C 1.989 179.549 177.584 -0.039 0.000 1.191 43 A CA 1.644 53.667 52.037 -0.024 0.000 0.613 43 A CB -0.348 18.642 19.000 -0.016 0.000 0.829 43 A HN 0.469 nan 8.150 nan 0.000 0.442 44 I N -5.430 115.120 120.570 -0.033 0.000 4.338 44 I HA 0.509 4.682 4.170 0.005 0.000 0.329 44 I C 1.136 177.236 176.117 -0.029 0.000 1.378 44 I CA 0.332 61.619 61.300 -0.021 0.000 1.170 44 I CB 0.062 38.067 38.000 0.008 0.000 1.206 44 I HN 0.448 nan 8.210 nan 0.000 0.432 45 G N 2.816 111.545 108.800 -0.117 0.000 2.660 45 G HA2 -0.405 3.557 3.960 0.005 0.000 0.321 45 G HA3 -0.405 3.557 3.960 0.005 0.000 0.321 45 G C 0.495 175.427 174.900 0.055 0.000 1.246 45 G CA 1.064 46.056 45.100 -0.180 0.000 1.000 45 G HN 0.432 nan 8.290 nan 0.000 0.550 46 D N 1.088 121.507 120.400 0.030 0.000 2.378 46 D HA 0.017 4.660 4.640 0.005 0.000 0.222 46 D C 2.442 178.724 176.300 -0.029 0.000 0.980 46 D CA 0.503 54.512 54.000 0.015 0.000 0.907 46 D CB -0.091 40.717 40.800 0.013 0.000 0.899 46 D HN 0.413 nan 8.370 nan 0.000 0.527 47 R N -0.146 120.372 120.500 0.030 0.000 2.310 47 R HA 0.088 4.431 4.340 0.005 0.000 0.202 47 R C 0.353 176.734 176.300 0.136 0.000 0.933 47 R CA -0.272 55.885 56.100 0.095 0.000 1.054 47 R CB 0.219 30.582 30.300 0.105 0.000 0.985 47 R HN 0.105 nan 8.270 nan 0.000 0.489 48 L N 1.657 122.921 121.223 0.068 0.000 2.290 48 L HA 0.164 4.506 4.340 0.005 0.000 0.284 48 L C -0.569 176.279 176.870 -0.037 0.000 1.078 48 L CA -0.059 54.848 54.840 0.111 0.000 0.815 48 L CB 0.622 42.776 42.059 0.160 0.000 1.162 48 L HN 0.040 nan 8.230 nan 0.000 0.435 49 H N 5.344 124.509 119.070 0.158 0.000 2.595 49 H HA 0.523 5.082 4.556 0.005 0.000 0.313 49 H C -0.507 174.943 175.328 0.204 0.000 1.023 49 H CA -0.580 55.596 56.048 0.213 0.000 1.218 49 H CB 1.489 31.394 29.762 0.238 0.000 1.403 49 H HN 0.807 nan 8.280 nan 0.000 0.477 50 A N 3.782 126.735 122.820 0.221 0.000 2.309 50 A HA 0.484 4.807 4.320 0.005 0.000 0.298 50 A C -0.056 177.692 177.584 0.274 0.000 1.165 50 A CA -0.517 51.621 52.037 0.169 0.000 0.821 50 A CB 0.660 19.670 19.000 0.016 0.000 1.102 50 A HN 0.440 nan 8.150 nan 0.000 0.500 51 V N 2.707 122.798 119.914 0.294 0.000 2.487 51 V HA 0.443 4.566 4.120 0.005 0.000 0.298 51 V C -1.044 175.245 176.094 0.326 0.000 1.028 51 V CA -0.275 62.226 62.300 0.336 0.000 0.860 51 V CB 1.249 33.296 31.823 0.373 0.000 0.991 51 V HN 0.779 nan 8.190 nan 0.000 0.427 52 F N 5.785 125.827 119.950 0.153 0.000 2.403 52 F HA 0.683 5.213 4.527 0.005 0.000 0.355 52 F C -0.419 175.413 175.800 0.054 0.000 1.119 52 F CA -0.698 57.375 58.000 0.121 0.000 1.007 52 F CB 1.534 40.629 39.000 0.159 0.000 1.194 52 F HN 0.259 nan 8.300 nan 0.000 0.443 53 V N 6.483 126.068 119.914 -0.548 0.000 2.348 53 V HA 0.161 4.284 4.120 0.005 0.000 0.270 53 V C 0.109 175.719 176.094 -0.808 0.000 1.037 53 V CA -0.727 61.282 62.300 -0.484 0.000 0.872 53 V CB 0.936 32.689 31.823 -0.117 0.000 1.002 53 V HN 0.780 nan 8.190 nan 0.000 0.464 54 N N 3.321 121.585 118.700 -0.727 0.000 2.402 54 N HA 0.020 4.763 4.740 0.005 0.000 0.259 54 N C 1.451 176.718 175.510 -0.404 0.000 1.167 54 N CA 0.190 52.956 53.050 -0.474 0.000 0.949 54 N CB 0.782 39.163 38.487 -0.176 0.000 1.212 54 N HN 0.834 nan 8.380 nan 0.000 0.493 55 T N 0.625 114.819 114.554 -0.601 0.000 3.035 55 T HA 0.108 4.461 4.350 0.005 0.000 0.268 55 T C 1.530 175.568 174.700 -1.104 0.000 1.109 55 T CA 0.659 62.079 62.100 -1.133 0.000 1.119 55 T CB -0.083 67.948 68.868 -1.396 0.000 0.900 55 T HN 0.638 nan 8.240 nan 0.000 0.503 56 G N 1.010 109.463 108.800 -0.579 0.000 2.199 56 G HA2 -0.245 3.718 3.960 0.005 0.000 0.254 56 G HA3 -0.245 3.718 3.960 0.005 0.000 0.254 56 G C 0.425 175.188 174.900 -0.230 0.000 0.982 56 G CA 0.183 45.074 45.100 -0.348 0.000 0.632 56 G HN 0.634 nan 8.290 nan 0.000 0.529 57 F N 0.928 120.801 119.950 -0.129 0.000 2.668 57 F HA 0.518 5.048 4.527 0.005 0.000 0.301 57 F C 1.206 177.069 175.800 0.104 0.000 1.106 57 F CA -0.830 57.135 58.000 -0.060 0.000 1.289 57 F CB 0.329 39.217 39.000 -0.186 0.000 1.006 57 F HN 0.006 nan 8.300 nan 0.000 0.535 58 L N 0.418 121.769 121.223 0.214 0.000 2.454 58 L HA 0.440 4.783 4.340 0.005 0.000 0.256 58 L C 0.709 177.622 176.870 0.072 0.000 1.136 58 L CA -0.976 53.981 54.840 0.196 0.000 0.804 58 L CB 0.669 42.822 42.059 0.157 0.000 1.181 58 L HN 0.072 nan 8.230 nan 0.000 0.469 59 R N 0.632 121.007 120.500 -0.208 0.000 2.694 59 R HA 0.099 4.442 4.340 0.005 0.000 0.268 59 R C -0.037 176.217 176.300 -0.076 0.000 1.061 59 R CA -0.468 55.499 56.100 -0.222 0.000 1.133 59 R CB 0.333 30.353 30.300 -0.468 0.000 1.020 59 R HN 0.393 nan 8.270 nan 0.000 0.475 60 K N 0.997 121.372 120.400 -0.041 0.000 2.511 60 K HA -0.134 4.189 4.320 0.005 0.000 0.280 60 K C 0.762 177.342 176.600 -0.034 0.000 1.008 60 K CA 1.300 57.580 56.287 -0.013 0.000 1.050 60 K CB 0.100 32.592 32.500 -0.013 0.000 0.889 60 K HN 0.794 nan 8.250 nan 0.000 0.484 61 G N 3.243 112.044 108.800 0.002 0.000 2.245 61 G HA2 -0.381 3.582 3.960 0.005 0.000 0.264 61 G HA3 -0.381 3.582 3.960 0.005 0.000 0.264 61 G C 0.814 175.737 174.900 0.038 0.000 0.985 61 G CA 0.771 45.875 45.100 0.006 0.000 0.625 61 G HN 0.807 nan 8.290 nan 0.000 0.536 62 E N 1.476 121.695 120.200 0.031 0.000 2.058 62 E HA -0.046 4.307 4.350 0.005 0.000 0.194 62 E C 0.394 177.062 176.600 0.114 0.000 0.997 62 E CA 2.074 58.525 56.400 0.084 0.000 0.801 62 E CB -0.473 29.256 29.700 0.048 0.000 0.746 62 E HN 0.489 nan 8.360 nan 0.000 0.450 63 P HA -0.145 nan 4.420 nan 0.000 0.215 63 P C 0.670 177.919 177.300 -0.085 0.000 1.157 63 P CA 1.761 64.937 63.100 0.127 0.000 0.868 63 P CB -0.028 31.907 31.700 0.391 0.000 0.788 64 E N -1.272 118.920 120.200 -0.013 0.000 2.085 64 E HA -0.202 4.151 4.350 0.005 0.000 0.194 64 E C 1.807 178.390 176.600 -0.028 0.000 0.994 64 E CA 1.091 57.464 56.400 -0.045 0.000 0.801 64 E CB -1.077 28.622 29.700 -0.002 0.000 0.743 64 E HN 0.236 nan 8.360 nan 0.000 0.453 65 F N 0.538 120.417 119.950 -0.118 0.000 2.146 65 F HA -0.149 4.381 4.527 0.005 0.000 0.298 65 F C 1.975 177.704 175.800 -0.117 0.000 1.096 65 F CA 0.884 58.818 58.000 -0.110 0.000 1.275 65 F CB -0.229 38.715 39.000 -0.093 0.000 1.008 65 F HN -0.159 nan 8.300 nan 0.000 0.480 66 V N -0.299 119.491 119.914 -0.208 0.000 2.343 66 V HA -0.283 3.840 4.120 0.005 0.000 0.247 66 V C 2.413 178.386 176.094 -0.202 0.000 1.051 66 V CA 1.678 63.824 62.300 -0.256 0.000 1.036 66 V CB -0.714 30.803 31.823 -0.510 0.000 0.654 66 V HN 0.270 nan 8.190 nan 0.000 0.451 67 V N 0.429 120.178 119.914 -0.274 0.000 2.295 67 V HA -0.312 3.811 4.120 0.005 0.000 0.246 67 V C 2.492 178.491 176.094 -0.158 0.000 1.049 67 V CA 2.478 64.671 62.300 -0.178 0.000 1.024 67 V CB -0.768 30.927 31.823 -0.213 0.000 0.648 67 V HN 0.619 nan 8.190 nan 0.000 0.447 68 K N -0.206 120.073 120.400 -0.203 0.000 2.063 68 K HA -0.227 4.096 4.320 0.005 0.000 0.208 68 K C 2.087 178.530 176.600 -0.262 0.000 1.048 68 K CA 2.282 58.450 56.287 -0.198 0.000 0.928 68 K CB -0.413 31.986 32.500 -0.168 0.000 0.713 68 K HN 0.508 nan 8.250 nan 0.000 0.442 69 T N 0.414 114.696 114.554 -0.452 0.000 2.701 69 T HA -0.053 4.300 4.350 0.005 0.000 0.263 69 T C 1.634 176.065 174.700 -0.449 0.000 1.040 69 T CA 1.643 63.386 62.100 -0.595 0.000 1.147 69 T CB -0.285 67.911 68.868 -1.120 0.000 0.865 69 T HN 0.210 nan 8.240 nan 0.000 0.426 70 F N 0.574 120.420 119.950 -0.174 0.000 2.270 70 F HA 0.272 4.801 4.527 0.005 0.000 0.295 70 F C 2.633 178.383 175.800 -0.084 0.000 1.087 70 F CA 0.411 58.337 58.000 -0.124 0.000 1.365 70 F CB -0.132 38.755 39.000 -0.188 0.000 1.056 70 F HN -0.086 nan 8.300 nan 0.000 0.506 71 R N 0.490 121.021 120.500 0.052 0.000 2.055 71 R HA -0.094 4.249 4.340 0.005 0.000 0.226 71 R C 1.578 177.861 176.300 -0.029 0.000 1.135 71 R CA 1.827 57.925 56.100 -0.004 0.000 0.959 71 R CB -0.252 30.032 30.300 -0.026 0.000 0.854 71 R HN 0.100 nan 8.270 nan 0.000 0.431 72 D N 0.117 120.481 120.400 -0.060 0.000 2.110 72 D HA -0.085 4.558 4.640 0.005 0.000 0.202 72 D C 1.767 178.014 176.300 -0.088 0.000 0.975 72 D CA 1.224 55.180 54.000 -0.073 0.000 0.839 72 D CB -0.034 40.712 40.800 -0.089 0.000 0.996 72 D HN 0.341 nan 8.370 nan 0.000 0.464 73 E N -0.625 119.508 120.200 -0.111 0.000 2.060 73 E HA 0.004 4.357 4.350 0.005 0.000 0.189 73 E C 1.674 178.122 176.600 -0.255 0.000 0.974 73 E CA 0.448 56.737 56.400 -0.184 0.000 0.808 73 E CB -0.014 29.561 29.700 -0.209 0.000 0.768 73 E HN 0.184 nan 8.360 nan 0.000 0.453 74 F N -0.263 119.585 119.950 -0.171 0.000 2.743 74 F HA 0.196 4.726 4.527 0.005 0.000 0.297 74 F C 1.423 177.190 175.800 -0.055 0.000 1.131 74 F CA 0.559 58.494 58.000 -0.108 0.000 1.426 74 F CB 0.710 39.624 39.000 -0.144 0.000 1.116 74 F HN 0.079 nan 8.300 nan 0.000 0.583 75 G N 1.427 110.260 108.800 0.054 0.000 2.221 75 G HA2 -0.322 3.640 3.960 0.005 0.000 0.265 75 G HA3 -0.322 3.640 3.960 0.005 0.000 0.265 75 G C 0.208 175.110 174.900 0.003 0.000 1.041 75 G CA -0.099 45.027 45.100 0.043 0.000 0.807 75 G HN 0.235 nan 8.290 nan 0.000 0.502 76 M N 0.042 119.565 119.600 -0.127 0.000 2.255 76 M HA 0.246 4.729 4.480 0.005 0.000 0.336 76 M C 0.454 176.693 176.300 -0.101 0.000 1.135 76 M CA -0.725 54.431 55.300 -0.241 0.000 1.145 76 M CB 0.417 32.852 32.600 -0.274 0.000 1.473 76 M HN 0.023 nan 8.290 nan 0.000 0.462 77 N N 2.813 121.445 118.700 -0.113 0.000 2.429 77 N HA 0.159 4.901 4.740 0.005 0.000 0.271 77 N C -1.280 174.141 175.510 -0.148 0.000 1.272 77 N CA 0.089 53.037 53.050 -0.170 0.000 0.921 77 N CB 0.144 38.454 38.487 -0.295 0.000 1.128 77 N HN 0.359 nan 8.380 nan 0.000 0.481 78 L N 4.853 125.984 121.223 -0.154 0.000 2.342 78 L HA 0.257 4.599 4.340 0.005 0.000 0.276 78 L C -0.656 176.170 176.870 -0.073 0.000 0.997 78 L CA -0.624 54.190 54.840 -0.044 0.000 0.838 78 L CB 0.614 42.692 42.059 0.032 0.000 1.224 78 L HN 0.479 nan 8.230 nan 0.000 0.416 79 H N 5.139 124.310 119.070 0.169 0.000 2.846 79 H HA 0.091 4.650 4.556 0.005 0.000 0.278 79 H C -1.223 174.243 175.328 0.230 0.000 1.117 79 H CA -0.105 56.046 56.048 0.172 0.000 1.406 79 H CB 0.453 30.287 29.762 0.120 0.000 1.445 79 H HN 0.626 nan 8.280 nan 0.000 0.469 80 Y N 3.787 124.212 120.300 0.208 0.000 2.365 80 Y HA 0.243 4.796 4.550 0.005 0.000 0.340 80 Y C -0.636 175.368 175.900 0.174 0.000 1.016 80 Y CA -0.609 57.632 58.100 0.235 0.000 1.196 80 Y CB 0.600 39.178 38.460 0.196 0.000 1.167 80 Y HN 0.262 nan 8.280 nan 0.000 0.509 81 V N 6.627 126.311 119.914 -0.383 0.000 2.326 81 V HA 0.119 4.241 4.120 0.005 0.000 0.281 81 V C -0.525 175.255 176.094 -0.524 0.000 1.015 81 V CA -0.950 61.162 62.300 -0.313 0.000 0.823 81 V CB 1.194 32.916 31.823 -0.168 0.000 1.009 81 V HN 0.707 nan 8.190 nan 0.000 0.436 82 D N 4.640 124.806 120.400 -0.390 0.000 2.402 82 D HA 0.363 5.006 4.640 0.005 0.000 0.235 82 D C 0.671 176.917 176.300 -0.090 0.000 1.226 82 D CA -0.025 53.834 54.000 -0.234 0.000 0.918 82 D CB 1.580 42.373 40.800 -0.012 0.000 1.043 82 D HN 0.628 nan 8.370 nan 0.000 0.506 83 A N 3.898 126.678 122.820 -0.066 0.000 2.465 83 A HA 0.053 4.376 4.320 0.005 0.000 0.255 83 A C 1.746 179.421 177.584 0.152 0.000 1.274 83 A CA -0.137 51.937 52.037 0.062 0.000 0.920 83 A CB 0.036 19.142 19.000 0.177 0.000 1.033 83 A HN 0.581 nan 8.150 nan 0.000 0.516 84 Q N 0.436 120.282 119.800 0.078 0.000 2.077 84 Q HA -0.248 4.095 4.340 0.005 0.000 0.206 84 Q C 0.935 177.104 176.000 0.282 0.000 0.989 84 Q CA 1.874 57.756 55.803 0.130 0.000 0.853 84 Q CB -0.249 28.600 28.738 0.185 0.000 0.907 84 Q HN 0.561 nan 8.270 nan 0.000 0.418 85 D N 0.162 120.683 120.400 0.201 0.000 2.123 85 D HA -0.130 4.513 4.640 0.005 0.000 0.196 85 D C 1.881 178.274 176.300 0.155 0.000 0.992 85 D CA 1.067 55.178 54.000 0.185 0.000 0.833 85 D CB -0.177 40.680 40.800 0.094 0.000 0.954 85 D HN 0.159 nan 8.370 nan 0.000 0.455 86 R N -0.733 119.810 120.500 0.070 0.000 2.073 86 R HA -0.082 4.261 4.340 0.005 0.000 0.234 86 R C 2.349 178.595 176.300 -0.091 0.000 1.134 86 R CA 0.961 57.030 56.100 -0.053 0.000 0.952 86 R CB -0.309 29.890 30.300 -0.170 0.000 0.850 86 R HN 0.176 nan 8.270 nan 0.000 0.433 87 F N -0.761 119.155 119.950 -0.058 0.000 2.113 87 F HA -0.128 4.402 4.527 0.004 0.000 0.297 87 F C 1.910 177.729 175.800 0.032 0.000 1.103 87 F CA 1.164 59.108 58.000 -0.094 0.000 1.248 87 F CB -0.373 38.372 39.000 -0.426 0.000 0.999 87 F HN -0.069 nan 8.300 nan 0.000 0.475 88 F N -0.022 120.089 119.950 0.269 0.000 2.134 88 F HA -0.218 4.311 4.527 0.004 0.000 0.299 88 F C 2.621 178.519 175.800 0.164 0.000 1.097 88 F CA 1.606 59.764 58.000 0.262 0.000 1.264 88 F CB -1.173 37.936 39.000 0.181 0.000 1.001 88 F HN -0.192 nan 8.300 nan 0.000 0.479 89 S N -0.248 115.616 115.700 0.274 0.000 2.368 89 S HA -0.167 4.306 4.470 0.005 0.000 0.225 89 S C 2.344 177.007 174.600 0.105 0.000 1.030 89 S CA 0.999 59.290 58.200 0.152 0.000 0.999 89 S CB -0.686 62.566 63.200 0.088 0.000 0.844 89 S HN 0.366 nan 8.310 nan 0.000 0.459 90 A N 0.946 123.811 122.820 0.075 0.000 1.972 90 A HA 0.057 4.380 4.320 0.005 0.000 0.219 90 A C 1.873 179.504 177.584 0.079 0.000 1.169 90 A CA 1.035 53.096 52.037 0.039 0.000 0.635 90 A CB -0.464 18.515 19.000 -0.035 0.000 0.810 90 A HN 0.480 nan 8.150 nan 0.000 0.446 91 L N -0.887 120.419 121.223 0.138 0.000 2.592 91 L HA 0.082 4.425 4.340 0.005 0.000 0.227 91 L C 0.956 177.892 176.870 0.109 0.000 1.127 91 L CA -0.111 54.798 54.840 0.114 0.000 0.884 91 L CB -0.191 41.939 42.059 0.118 0.000 1.065 91 L HN 0.311 nan 8.230 nan 0.000 0.457 92 K N 1.015 121.490 120.400 0.126 0.000 2.453 92 K HA 0.073 4.396 4.320 0.005 0.000 0.280 92 K C 1.143 177.785 176.600 0.070 0.000 1.045 92 K CA 0.957 57.311 56.287 0.111 0.000 1.059 92 K CB 0.179 32.741 32.500 0.103 0.000 0.901 92 K HN 0.248 nan 8.250 nan 0.000 0.475 93 G N 2.318 111.155 108.800 0.061 0.000 2.179 93 G HA2 -0.248 3.715 3.960 0.005 0.000 0.260 93 G HA3 -0.248 3.715 3.960 0.005 0.000 0.260 93 G C -0.029 174.889 174.900 0.029 0.000 0.977 93 G CA 0.156 45.280 45.100 0.040 0.000 0.641 93 G HN 0.525 nan 8.290 nan 0.000 0.533 94 V N 1.856 121.788 119.914 0.029 0.000 2.455 94 V HA 0.503 4.625 4.120 0.005 0.000 0.273 94 V C 1.543 177.641 176.094 0.006 0.000 1.045 94 V CA 1.014 63.323 62.300 0.015 0.000 0.976 94 V CB 1.137 32.968 31.823 0.013 0.000 0.993 94 V HN 0.678 nan 8.190 nan 0.000 0.475 95 T N -0.568 113.988 114.554 0.004 0.000 2.969 95 T HA 0.085 4.438 4.350 0.005 0.000 0.250 95 T C 0.559 175.257 174.700 -0.003 0.000 1.021 95 T CA -0.121 61.980 62.100 0.001 0.000 1.003 95 T CB 0.198 69.070 68.868 0.006 0.000 1.040 95 T HN 0.547 nan 8.240 nan 0.000 0.492 96 D N 3.261 123.659 120.400 -0.004 0.000 2.343 96 D HA 0.197 4.840 4.640 0.005 0.000 0.255 96 D C -1.715 174.578 176.300 -0.013 0.000 1.187 96 D CA -2.064 51.933 54.000 -0.005 0.000 0.875 96 D CB 1.950 42.748 40.800 -0.004 0.000 1.136 96 D HN 0.014 nan 8.370 nan 0.000 0.469 97 P HA -0.115 nan 4.420 nan 0.000 0.218 97 P C 0.948 178.231 177.300 -0.028 0.000 1.149 97 P CA 0.893 63.978 63.100 -0.025 0.000 0.817 97 P CB 0.393 32.084 31.700 -0.015 0.000 0.785 98 E N 0.340 120.529 120.200 -0.019 0.000 2.077 98 E HA -0.183 4.169 4.350 0.005 0.000 0.193 98 E C 1.905 178.497 176.600 -0.014 0.000 0.989 98 E CA 1.177 57.567 56.400 -0.017 0.000 0.800 98 E CB -0.811 28.882 29.700 -0.012 0.000 0.746 98 E HN 0.469 nan 8.360 nan 0.000 0.452 99 E N 1.048 121.241 120.200 -0.011 0.000 2.110 99 E HA -0.128 4.225 4.350 0.005 0.000 0.193 99 E C 2.077 178.673 176.600 -0.007 0.000 0.988 99 E CA 0.814 57.211 56.400 -0.006 0.000 0.804 99 E CB -0.028 29.671 29.700 -0.002 0.000 0.745 99 E HN 0.200 nan 8.360 nan 0.000 0.458 100 K N 0.634 121.022 120.400 -0.021 0.000 2.032 100 K HA -0.156 4.167 4.320 0.005 0.000 0.209 100 K C 2.242 178.827 176.600 -0.024 0.000 1.048 100 K CA 1.221 57.488 56.287 -0.034 0.000 0.927 100 K CB -0.126 32.326 32.500 -0.080 0.000 0.712 100 K HN 0.014 nan 8.250 nan 0.000 0.441 101 R N 0.961 121.441 120.500 -0.035 0.000 2.081 101 R HA -0.128 4.215 4.340 0.005 0.000 0.235 101 R C 2.400 178.699 176.300 -0.002 0.000 1.131 101 R CA 1.418 57.499 56.100 -0.031 0.000 0.960 101 R CB -0.177 30.096 30.300 -0.045 0.000 0.856 101 R HN 0.145 nan 8.270 nan 0.000 0.436 102 K N 1.094 121.495 120.400 0.001 0.000 2.009 102 K HA -0.156 4.167 4.320 0.005 0.000 0.210 102 K C 2.013 178.632 176.600 0.030 0.000 1.049 102 K CA 1.524 57.818 56.287 0.012 0.000 0.929 102 K CB -0.100 32.404 32.500 0.006 0.000 0.714 102 K HN 0.083 nan 8.250 nan 0.000 0.440 103 I N 0.966 121.556 120.570 0.033 0.000 2.179 103 I HA -0.290 3.882 4.170 0.005 0.000 0.242 103 I C 2.273 178.448 176.117 0.095 0.000 1.088 103 I CA 1.156 62.483 61.300 0.045 0.000 1.357 103 I CB -0.183 37.841 38.000 0.040 0.000 1.051 103 I HN 0.205 nan 8.210 nan 0.000 0.409 104 I N 0.600 121.261 120.570 0.153 0.000 2.163 104 I HA -0.256 3.917 4.170 0.005 0.000 0.243 104 I C 2.681 178.980 176.117 0.304 0.000 1.085 104 I CA 1.711 63.203 61.300 0.321 0.000 1.347 104 I CB -0.965 37.186 38.000 0.251 0.000 1.044 104 I HN 0.291 nan 8.210 nan 0.000 0.408 105 G N 0.611 109.501 108.800 0.150 0.000 2.459 105 G HA2 -0.308 3.655 3.960 0.005 0.000 0.217 105 G HA3 -0.308 3.655 3.960 0.005 0.000 0.217 105 G C 1.778 176.772 174.900 0.157 0.000 1.183 105 G CA 0.809 45.982 45.100 0.121 0.000 0.776 105 G HN 0.262 nan 8.290 nan 0.000 0.552 106 R N 0.082 120.639 120.500 0.095 0.000 2.096 106 R HA -0.090 4.253 4.340 0.005 0.000 0.240 106 R C 2.620 178.940 176.300 0.032 0.000 1.139 106 R CA 1.947 58.080 56.100 0.055 0.000 0.952 106 R CB -0.590 29.721 30.300 0.018 0.000 0.854 106 R HN 0.294 nan 8.270 nan 0.000 0.436 107 V N 0.844 120.752 119.914 -0.010 0.000 2.427 107 V HA -0.207 3.916 4.120 0.005 0.000 0.248 107 V C 2.077 178.095 176.094 -0.127 0.000 1.051 107 V CA 1.717 63.888 62.300 -0.215 0.000 1.048 107 V CB -0.709 30.771 31.823 -0.571 0.000 0.666 107 V HN 0.297 nan 8.190 nan 0.000 0.456 108 F N 0.694 120.686 119.950 0.069 0.000 2.095 108 F HA -0.215 4.314 4.527 0.004 0.000 0.298 108 F C 2.225 178.094 175.800 0.115 0.000 1.104 108 F CA 1.762 59.891 58.000 0.214 0.000 1.232 108 F CB -0.143 38.976 39.000 0.197 0.000 0.987 108 F HN 0.029 nan 8.300 nan 0.000 0.475 109 I N 0.780 121.483 120.570 0.222 0.000 2.163 109 I HA -0.290 3.882 4.170 0.005 0.000 0.243 109 I C 2.285 178.416 176.117 0.023 0.000 1.085 109 I CA 1.562 62.947 61.300 0.142 0.000 1.347 109 I CB -1.653 36.433 38.000 0.144 0.000 1.044 109 I HN 0.321 nan 8.210 nan 0.000 0.408 110 E N 0.602 120.784 120.200 -0.030 0.000 2.033 110 E HA -0.198 4.155 4.350 0.005 0.000 0.199 110 E C 2.368 178.897 176.600 -0.118 0.000 1.011 110 E CA 1.677 58.030 56.400 -0.079 0.000 0.815 110 E CB -0.202 29.432 29.700 -0.110 0.000 0.755 110 E HN 0.263 nan 8.360 nan 0.000 0.451 111 V N 0.822 120.637 119.914 -0.166 0.000 2.332 111 V HA -0.247 3.875 4.120 0.005 0.000 0.248 111 V C 2.028 178.008 176.094 -0.189 0.000 1.055 111 V CA 1.813 64.003 62.300 -0.183 0.000 1.038 111 V CB -0.479 31.233 31.823 -0.185 0.000 0.651 111 V HN 0.236 nan 8.190 nan 0.000 0.450 112 F N 0.842 120.537 119.950 -0.425 0.000 2.186 112 F HA -0.109 4.421 4.527 0.005 0.000 0.299 112 F C 2.475 178.142 175.800 -0.220 0.000 1.090 112 F CA 2.048 59.807 58.000 -0.401 0.000 1.307 112 F CB -0.204 38.452 39.000 -0.572 0.000 1.019 112 F HN 0.191 nan 8.300 nan 0.000 0.489 113 E N 0.139 120.252 120.200 -0.144 0.000 2.077 113 E HA -0.291 4.062 4.350 0.005 0.000 0.193 113 E C 2.201 178.669 176.600 -0.220 0.000 0.989 113 E CA 1.436 57.732 56.400 -0.173 0.000 0.800 113 E CB -0.273 29.388 29.700 -0.066 0.000 0.746 113 E HN 0.618 nan 8.360 nan 0.000 0.452 114 E N -0.251 119.835 120.200 -0.191 0.000 2.058 114 E HA -0.190 4.163 4.350 0.005 0.000 0.194 114 E C 2.080 178.547 176.600 -0.222 0.000 0.997 114 E CA 1.603 57.898 56.400 -0.176 0.000 0.801 114 E CB 0.167 29.779 29.700 -0.147 0.000 0.746 114 E HN 0.153 nan 8.360 nan 0.000 0.450 115 V N 0.969 120.708 119.914 -0.291 0.000 2.307 115 V HA -0.220 3.903 4.120 0.005 0.000 0.245 115 V C 2.420 178.264 176.094 -0.418 0.000 1.045 115 V CA 1.664 63.758 62.300 -0.342 0.000 1.024 115 V CB -0.821 30.794 31.823 -0.348 0.000 0.651 115 V HN 0.414 nan 8.190 nan 0.000 0.449 116 A N -0.064 122.444 122.820 -0.520 0.000 1.940 116 A HA -0.305 4.018 4.320 0.005 0.000 0.219 116 A C 2.314 179.712 177.584 -0.311 0.000 1.176 116 A CA 2.394 54.147 52.037 -0.473 0.000 0.631 116 A CB -0.509 18.175 19.000 -0.526 0.000 0.814 116 A HN 0.534 nan 8.150 nan 0.000 0.446 117 K N -0.568 119.678 120.400 -0.255 0.000 2.057 117 K HA -0.146 4.177 4.320 0.005 0.000 0.206 117 K C 1.839 178.335 176.600 -0.173 0.000 1.050 117 K CA 1.614 57.792 56.287 -0.182 0.000 0.935 117 K CB -0.068 32.344 32.500 -0.148 0.000 0.715 117 K HN 0.242 nan 8.250 nan 0.000 0.439 118 K N 0.412 120.695 120.400 -0.194 0.000 2.211 118 K HA -0.006 4.317 4.320 0.005 0.000 0.203 118 K C 1.652 178.131 176.600 -0.201 0.000 1.050 118 K CA 0.973 57.157 56.287 -0.172 0.000 0.945 118 K CB 0.048 32.449 32.500 -0.166 0.000 0.732 118 K HN 0.209 nan 8.250 nan 0.000 0.451 119 I N -1.011 119.389 120.570 -0.284 0.000 2.480 119 I HA -0.004 4.169 4.170 0.005 0.000 0.251 119 I C 1.013 176.972 176.117 -0.263 0.000 1.124 119 I CA 0.703 61.783 61.300 -0.366 0.000 1.444 119 I CB -0.038 37.642 38.000 -0.533 0.000 1.098 119 I HN 0.338 nan 8.210 nan 0.000 0.428 120 G N 1.804 110.484 108.800 -0.199 0.000 2.225 120 G HA2 -0.197 3.766 3.960 0.005 0.000 0.264 120 G HA3 -0.197 3.766 3.960 0.005 0.000 0.264 120 G C 0.294 175.128 174.900 -0.109 0.000 1.060 120 G CA 0.029 45.050 45.100 -0.132 0.000 0.833 120 G HN 0.590 nan 8.290 nan 0.000 0.498 121 A N -0.740 122.004 122.820 -0.127 0.000 2.425 121 A HA 0.676 4.998 4.320 0.005 0.000 0.242 121 A C 1.096 178.646 177.584 -0.056 0.000 1.077 121 A CA 1.024 53.028 52.037 -0.055 0.000 0.781 121 A CB 0.530 19.506 19.000 -0.040 0.000 1.020 121 A HN 0.700 nan 8.150 nan 0.000 0.494 122 E N -0.336 119.850 120.200 -0.024 0.000 2.389 122 E HA 0.148 4.500 4.350 0.005 0.000 0.199 122 E C -0.987 175.346 176.600 -0.445 0.000 0.978 122 E CA 0.236 56.497 56.400 -0.231 0.000 0.912 122 E CB 0.213 29.760 29.700 -0.256 0.000 0.907 122 E HN 0.721 nan 8.360 nan 0.000 0.494 123 Y N -0.238 120.082 120.300 0.033 0.000 2.499 123 Y HA 0.441 4.994 4.550 0.005 0.000 0.347 123 Y C -0.863 175.078 175.900 0.069 0.000 0.987 123 Y CA -1.197 56.932 58.100 0.048 0.000 1.044 123 Y CB 1.787 40.278 38.460 0.051 0.000 1.245 123 Y HN -0.086 nan 8.280 nan 0.000 0.461 124 L N 4.438 125.799 121.223 0.230 0.000 2.319 124 L HA 0.574 4.917 4.340 0.005 0.000 0.281 124 L C -1.387 175.591 176.870 0.180 0.000 1.005 124 L CA -0.607 54.353 54.840 0.201 0.000 0.828 124 L CB 0.526 42.691 42.059 0.178 0.000 1.227 124 L HN 0.401 nan 8.230 nan 0.000 0.415 125 I N 4.358 125.027 120.570 0.166 0.000 2.395 125 I HA 0.378 4.550 4.170 0.005 0.000 0.289 125 I C 0.083 176.258 176.117 0.096 0.000 1.023 125 I CA -0.128 61.243 61.300 0.119 0.000 1.350 125 I CB 0.928 38.990 38.000 0.104 0.000 1.409 125 I HN 0.676 nan 8.210 nan 0.000 0.507 126 Q N 3.048 122.890 119.800 0.070 0.000 2.394 126 Q HA 0.474 4.817 4.340 0.005 0.000 0.273 126 Q C 0.567 176.587 176.000 0.034 0.000 1.089 126 Q CA -0.619 55.209 55.803 0.042 0.000 0.812 126 Q CB 2.529 31.289 28.738 0.036 0.000 1.353 126 Q HN 0.867 nan 8.270 nan 0.000 0.438 127 G N 1.112 109.921 108.800 0.016 0.000 3.379 127 G HA2 0.025 3.988 3.960 0.005 0.000 0.253 127 G HA3 0.025 3.988 3.960 0.005 0.000 0.253 127 G C 0.142 175.053 174.900 0.019 0.000 1.262 127 G CA -0.156 44.956 45.100 0.019 0.000 0.959 127 G HN 0.457 nan 8.290 nan 0.000 0.524 128 T N 1.677 116.242 114.554 0.019 0.000 2.905 128 T HA 0.272 4.625 4.350 0.005 0.000 0.299 128 T C 0.578 175.287 174.700 0.015 0.000 1.024 128 T CA 0.460 62.570 62.100 0.016 0.000 1.151 128 T CB 0.737 69.615 68.868 0.018 0.000 0.987 128 T HN 0.437 nan 8.240 nan 0.000 0.535 129 I N -0.641 119.934 120.570 0.008 0.000 2.957 129 I HA 0.848 5.021 4.170 0.005 0.000 0.310 129 I C 0.078 176.169 176.117 -0.043 0.000 1.063 129 I CA -1.903 59.388 61.300 -0.015 0.000 1.033 129 I CB 1.707 39.711 38.000 0.006 0.000 1.230 129 I HN 0.573 nan 8.210 nan 0.000 0.447 130 A N 4.256 126.986 122.820 -0.152 0.000 2.488 130 A HA 0.497 4.820 4.320 0.005 0.000 0.249 130 A C -1.942 175.642 177.584 -0.000 0.000 1.083 130 A CA -0.937 50.987 52.037 -0.190 0.000 0.768 130 A CB -1.060 17.597 19.000 -0.572 0.000 1.017 130 A HN 0.682 nan 8.150 nan 0.000 0.496 155 L N 1.153 122.345 121.223 -0.051 0.000 2.431 155 L HA 0.531 4.874 4.340 0.005 0.000 0.266 155 L C -0.762 176.073 176.870 -0.059 0.000 0.978 155 L CA -0.747 54.049 54.840 -0.073 0.000 0.822 155 L CB 2.347 44.402 42.059 -0.007 0.000 1.310 155 L HN 0.531 nan 8.230 nan 0.000 0.409 156 K N 2.147 122.464 120.400 -0.138 0.000 2.218 156 K HA 0.404 4.727 4.320 0.005 0.000 0.276 156 K C -0.802 175.871 176.600 0.121 0.000 1.022 156 K CA -0.701 55.564 56.287 -0.036 0.000 0.946 156 K CB 1.507 33.937 32.500 -0.117 0.000 1.000 156 K HN 0.206 nan 8.250 nan 0.000 0.468 157 L N 4.491 125.787 121.223 0.122 0.000 2.289 157 L HA 0.411 4.754 4.340 0.005 0.000 0.285 157 L C -0.913 176.040 176.870 0.138 0.000 1.049 157 L CA -0.079 54.836 54.840 0.125 0.000 0.804 157 L CB 0.711 42.819 42.059 0.082 0.000 1.195 157 L HN 0.505 nan 8.230 nan 0.000 0.428 158 I N 4.695 125.343 120.570 0.130 0.000 2.447 158 I HA 0.329 4.502 4.170 0.005 0.000 0.287 158 I C -0.563 175.596 176.117 0.071 0.000 1.023 158 I CA -0.383 60.972 61.300 0.091 0.000 1.083 158 I CB 1.614 39.657 38.000 0.072 0.000 1.245 158 I HN 0.582 nan 8.210 nan 0.000 0.434 159 E N 7.878 128.111 120.200 0.056 0.000 2.683 159 E HA 0.212 4.565 4.350 0.005 0.000 0.224 159 E C -1.844 174.788 176.600 0.054 0.000 1.046 159 E CA -1.477 54.954 56.400 0.052 0.000 0.811 159 E CB 1.217 30.944 29.700 0.045 0.000 1.296 159 E HN 0.407 nan 8.360 nan 0.000 0.421 160 P HA -0.100 nan 4.420 nan 0.000 0.226 160 P C 0.733 178.116 177.300 0.139 0.000 1.153 160 P CA 0.813 63.955 63.100 0.069 0.000 0.777 160 P CB 0.403 32.140 31.700 0.061 0.000 0.794 161 L N -1.107 120.188 121.223 0.121 0.000 2.667 161 L HA 0.305 4.647 4.340 0.005 0.000 0.232 161 L C 2.553 179.465 176.870 0.069 0.000 1.138 161 L CA -0.225 54.694 54.840 0.132 0.000 0.921 161 L CB -0.388 41.723 42.059 0.088 0.000 1.180 161 L HN -0.130 nan 8.230 nan 0.000 0.487 162 R N 0.899 121.433 120.500 0.057 0.000 2.159 162 R HA -0.162 4.181 4.340 0.005 0.000 0.237 162 R C 0.853 177.131 176.300 -0.036 0.000 1.131 162 R CA 1.500 57.608 56.100 0.013 0.000 0.982 162 R CB 0.155 30.470 30.300 0.025 0.000 0.868 162 R HN 0.350 nan 8.270 nan 0.000 0.453 163 D N -0.291 120.103 120.400 -0.011 0.000 2.349 163 D HA 0.084 4.727 4.640 0.005 0.000 0.214 163 D C -0.028 176.136 176.300 -0.225 0.000 1.063 163 D CA 0.288 54.242 54.000 -0.078 0.000 0.847 163 D CB 0.403 41.223 40.800 0.033 0.000 0.933 163 D HN 0.215 nan 8.370 nan 0.000 0.513 164 L N 0.543 121.647 121.223 -0.198 0.000 2.325 164 L HA 0.355 4.698 4.340 0.005 0.000 0.278 164 L C -0.205 176.471 176.870 -0.324 0.000 1.023 164 L CA -0.982 53.736 54.840 -0.203 0.000 0.811 164 L CB 0.987 43.032 42.059 -0.022 0.000 1.249 164 L HN -0.153 nan 8.230 nan 0.000 0.431 165 Y N 0.412 120.750 120.300 0.063 0.000 2.392 165 Y HA 0.175 4.728 4.550 0.005 0.000 0.323 165 Y C 1.157 177.097 175.900 0.067 0.000 1.291 165 Y CA -0.553 57.585 58.100 0.064 0.000 1.345 165 Y CB 0.740 39.235 38.460 0.058 0.000 1.320 165 Y HN 0.446 nan 8.280 nan 0.000 0.518 166 K N 1.042 121.590 120.400 0.247 0.000 2.074 166 K HA -0.211 4.112 4.320 0.005 0.000 0.209 166 K C 1.452 178.133 176.600 0.135 0.000 1.048 166 K CA 2.236 58.620 56.287 0.161 0.000 0.926 166 K CB -0.413 32.190 32.500 0.172 0.000 0.713 166 K HN 0.846 nan 8.250 nan 0.000 0.444 167 D N -0.035 120.459 120.400 0.158 0.000 2.117 167 D HA -0.204 4.439 4.640 0.005 0.000 0.197 167 D C 1.356 177.728 176.300 0.121 0.000 0.987 167 D CA 1.363 55.439 54.000 0.127 0.000 0.829 167 D CB -0.423 40.450 40.800 0.122 0.000 0.961 167 D HN 0.432 nan 8.370 nan 0.000 0.460 168 E N 0.467 120.769 120.200 0.170 0.000 2.077 168 E HA -0.094 4.258 4.350 0.005 0.000 0.193 168 E C 2.505 179.121 176.600 0.026 0.000 0.989 168 E CA 0.771 57.303 56.400 0.219 0.000 0.800 168 E CB 0.041 29.908 29.700 0.278 0.000 0.746 168 E HN 0.118 nan 8.360 nan 0.000 0.452 169 V N 1.429 121.348 119.914 0.008 0.000 2.332 169 V HA -0.287 3.836 4.120 0.005 0.000 0.248 169 V C 2.258 178.292 176.094 -0.099 0.000 1.055 169 V CA 1.853 64.114 62.300 -0.064 0.000 1.038 169 V CB -0.496 31.330 31.823 0.005 0.000 0.651 169 V HN 0.217 nan 8.190 nan 0.000 0.450 170 R N -0.221 120.258 120.500 -0.034 0.000 2.091 170 R HA -0.188 4.155 4.340 0.005 0.000 0.238 170 R C 2.301 178.494 176.300 -0.179 0.000 1.136 170 R CA 1.761 57.842 56.100 -0.032 0.000 0.959 170 R CB -0.348 29.974 30.300 0.037 0.000 0.856 170 R HN 0.636 nan 8.270 nan 0.000 0.437 171 E N 0.626 120.715 120.200 -0.185 0.000 2.051 171 E HA -0.212 4.141 4.350 0.005 0.000 0.192 171 E C 1.986 178.229 176.600 -0.594 0.000 0.991 171 E CA 1.040 57.280 56.400 -0.266 0.000 0.799 171 E CB -0.149 29.562 29.700 0.019 0.000 0.748 171 E HN 0.095 nan 8.360 nan 0.000 0.449 172 L N 1.141 121.810 121.223 -0.923 0.000 2.046 172 L HA -0.130 4.213 4.340 0.005 0.000 0.208 172 L C 2.225 178.885 176.870 -0.351 0.000 1.077 172 L CA 2.063 56.293 54.840 -1.017 0.000 0.747 172 L CB -0.740 40.707 42.059 -1.020 0.000 0.896 172 L HN 0.040 nan 8.230 nan 0.000 0.432 173 A N -0.490 122.199 122.820 -0.217 0.000 1.883 173 A HA -0.307 4.015 4.320 0.005 0.000 0.217 173 A C 2.471 180.053 177.584 -0.004 0.000 1.186 173 A CA 2.181 54.198 52.037 -0.033 0.000 0.624 173 A CB -0.708 18.333 19.000 0.068 0.000 0.822 173 A HN 0.532 nan 8.150 nan 0.000 0.444 174 K N -1.471 118.795 120.400 -0.222 0.000 2.009 174 K HA -0.199 4.124 4.320 0.005 0.000 0.210 174 K C 1.845 178.398 176.600 -0.079 0.000 1.049 174 K CA 1.902 57.990 56.287 -0.332 0.000 0.929 174 K CB -0.380 31.702 32.500 -0.697 0.000 0.714 174 K HN 0.442 nan 8.250 nan 0.000 0.440 175 F N 1.344 121.149 119.950 -0.242 0.000 2.161 175 F HA -0.139 4.391 4.527 0.005 0.000 0.300 175 F C 1.520 177.297 175.800 -0.038 0.000 1.089 175 F CA 1.256 59.172 58.000 -0.141 0.000 1.282 175 F CB 0.041 38.894 39.000 -0.245 0.000 1.010 175 F HN -0.006 nan 8.300 nan 0.000 0.485 176 L N -0.046 121.197 121.223 0.033 0.000 2.610 176 L HA 0.135 4.478 4.340 0.005 0.000 0.232 176 L C 1.725 178.659 176.870 0.107 0.000 1.149 176 L CA 0.741 55.611 54.840 0.050 0.000 0.872 176 L CB -0.922 41.222 42.059 0.141 0.000 0.992 176 L HN 0.496 nan 8.230 nan 0.000 0.447 177 G N 0.062 108.908 108.800 0.077 0.000 2.157 177 G HA2 -0.268 3.695 3.960 0.005 0.000 0.248 177 G HA3 -0.268 3.695 3.960 0.005 0.000 0.248 177 G C 0.249 175.317 174.900 0.281 0.000 0.979 177 G CA -0.314 44.862 45.100 0.126 0.000 0.650 177 G HN 0.204 nan 8.290 nan 0.000 0.529 178 L N 2.143 123.540 121.223 0.290 0.000 2.483 178 L HA 0.308 4.651 4.340 0.005 0.000 0.276 178 L C -0.941 176.059 176.870 0.216 0.000 1.213 178 L CA -1.481 53.494 54.840 0.225 0.000 0.843 178 L CB 0.340 42.468 42.059 0.113 0.000 1.107 178 L HN 0.038 nan 8.230 nan 0.000 0.487 179 P HA -0.018 nan 4.420 nan 0.000 0.272 179 P C 0.135 177.238 177.300 -0.328 0.000 1.223 179 P CA -0.293 62.802 63.100 -0.009 0.000 0.784 179 P CB 0.746 32.495 31.700 0.081 0.000 0.923 180 E N 2.220 122.107 120.200 -0.522 0.000 2.118 180 E HA -0.212 4.141 4.350 0.005 0.000 0.195 180 E C 1.457 177.688 176.600 -0.616 0.000 0.992 180 E CA 1.533 57.304 56.400 -1.049 0.000 0.804 180 E CB -0.111 29.297 29.700 -0.487 0.000 0.741 180 E HN 0.360 nan 8.360 nan 0.000 0.458 181 K N -0.061 120.153 120.400 -0.310 0.000 2.160 181 K HA -0.135 4.188 4.320 0.005 0.000 0.206 181 K C 2.202 178.704 176.600 -0.164 0.000 1.047 181 K CA 1.521 57.657 56.287 -0.251 0.000 0.930 181 K CB -0.031 32.255 32.500 -0.357 0.000 0.720 181 K HN 0.217 nan 8.250 nan 0.000 0.450 182 I N -0.645 119.881 120.570 -0.073 0.000 2.385 182 I HA -0.188 3.985 4.170 0.005 0.000 0.244 182 I C 2.097 178.223 176.117 0.015 0.000 1.089 182 I CA 0.558 61.879 61.300 0.035 0.000 1.410 182 I CB -0.201 37.884 38.000 0.141 0.000 1.117 182 I HN 0.185 nan 8.210 nan 0.000 0.429 183 Y N -0.166 120.157 120.300 0.039 0.000 2.439 183 Y HA 0.061 4.614 4.550 0.005 0.000 0.292 183 Y C 1.673 177.576 175.900 0.004 0.000 1.130 183 Y CA 0.608 58.718 58.100 0.016 0.000 1.254 183 Y CB -0.621 37.844 38.460 0.008 0.000 1.000 183 Y HN 0.065 nan 8.280 nan 0.000 0.554 184 N N 1.263 119.996 118.700 0.054 0.000 2.280 184 N HA 0.037 4.780 4.740 0.005 0.000 0.192 184 N C -0.111 175.389 175.510 -0.016 0.000 1.109 184 N CA -0.050 53.043 53.050 0.071 0.000 0.855 184 N CB -0.009 38.496 38.487 0.030 0.000 0.974 184 N HN 0.541 nan 8.380 nan 0.000 0.482 185 R N 0.190 120.666 120.500 -0.040 0.000 2.643 185 R HA 0.170 4.513 4.340 0.005 0.000 0.270 185 R C 0.034 176.279 176.300 -0.092 0.000 1.061 185 R CA -0.040 56.018 56.100 -0.070 0.000 1.107 185 R CB 0.503 30.769 30.300 -0.056 0.000 0.999 185 R HN -0.084 nan 8.270 nan 0.000 0.460 186 M N 3.364 122.902 119.600 -0.103 0.000 2.238 186 M HA 0.218 4.701 4.480 0.005 0.000 0.347 186 M C -1.730 174.487 176.300 -0.137 0.000 1.173 186 M CA -1.742 53.459 55.300 -0.164 0.000 1.147 186 M CB 0.917 33.464 32.600 -0.089 0.000 1.547 186 M HN 0.572 nan 8.290 nan 0.000 0.455 187 P HA 0.114 nan 4.420 nan 0.000 0.271 187 P C -1.407 175.907 177.300 0.023 0.000 1.218 187 P CA 0.085 63.107 63.100 -0.129 0.000 0.780 187 P CB 0.475 32.039 31.700 -0.228 0.000 0.901 188 F N 3.870 123.751 119.950 -0.116 0.000 2.539 188 F HA 0.431 4.960 4.527 0.004 0.000 0.318 188 F C -2.294 173.439 175.800 -0.111 0.000 1.135 188 F CA -2.640 55.291 58.000 -0.115 0.000 0.915 188 F CB 1.377 40.329 39.000 -0.080 0.000 1.176 188 F HN 0.182 nan 8.300 nan 0.000 0.440 189 P HA 0.197 nan 4.420 nan 0.000 0.269 189 P C 0.694 177.727 177.300 -0.445 0.000 1.209 189 P CA 0.100 62.916 63.100 -0.475 0.000 0.776 189 P CB 0.999 32.399 31.700 -0.500 0.000 0.876 190 G N 3.352 111.988 108.800 -0.273 0.000 2.529 190 G HA2 -0.216 3.746 3.960 0.005 0.000 0.219 190 G HA3 -0.216 3.746 3.960 0.005 0.000 0.219 190 G C -0.692 174.063 174.900 -0.242 0.000 1.177 190 G CA 0.673 45.624 45.100 -0.249 0.000 0.773 190 G HN 0.533 nan 8.290 nan 0.000 0.573 191 P HA 0.073 nan 4.420 nan 0.000 0.234 191 P C 1.497 178.650 177.300 -0.246 0.000 1.167 191 P CA 1.338 64.322 63.100 -0.194 0.000 0.763 191 P CB -0.268 31.311 31.700 -0.202 0.000 0.835 192 G N 1.216 109.750 108.800 -0.443 0.000 2.566 192 G HA2 -0.340 3.623 3.960 0.005 0.000 0.280 192 G HA3 -0.340 3.623 3.960 0.005 0.000 0.280 192 G C 0.781 175.458 174.900 -0.371 0.000 1.225 192 G CA 0.222 44.984 45.100 -0.565 0.000 0.966 192 G HN 0.281 nan 8.290 nan 0.000 0.560 193 L N 1.346 122.574 121.223 0.009 0.000 2.456 193 L HA 0.097 4.440 4.340 0.005 0.000 0.224 193 L C 3.303 180.051 176.870 -0.204 0.000 1.148 193 L CA 1.373 56.209 54.840 -0.007 0.000 0.825 193 L CB -0.752 41.409 42.059 0.170 0.000 0.937 193 L HN 0.747 nan 8.230 nan 0.000 0.450 194 A N 0.346 122.884 122.820 -0.470 0.000 2.019 194 A HA -0.128 4.195 4.320 0.005 0.000 0.219 194 A C 2.050 179.424 177.584 -0.351 0.000 1.164 194 A CA 1.701 53.339 52.037 -0.665 0.000 0.644 194 A CB -0.554 17.756 19.000 -1.149 0.000 0.805 194 A HN 0.345 nan 8.150 nan 0.000 0.449 195 V N -4.047 115.695 119.914 -0.287 0.000 3.633 195 V HA 0.280 4.402 4.120 0.005 0.000 0.283 195 V C 1.211 177.223 176.094 -0.135 0.000 1.305 195 V CA 0.573 62.760 62.300 -0.189 0.000 1.153 195 V CB -0.665 31.045 31.823 -0.188 0.000 0.950 195 V HN 0.433 nan 8.190 nan 0.000 0.432 196 R N -0.118 120.297 120.500 -0.142 0.000 2.509 196 R HA 0.469 4.811 4.340 0.005 0.000 0.300 196 R C -0.516 175.754 176.300 -0.051 0.000 0.985 196 R CA -0.039 56.013 56.100 -0.080 0.000 1.092 196 R CB 1.409 31.670 30.300 -0.065 0.000 1.237 196 R HN 0.442 nan 8.270 nan 0.000 0.546 197 V N 2.615 122.493 119.914 -0.060 0.000 2.407 197 V HA 0.273 4.396 4.120 0.005 0.000 0.291 197 V C -0.083 176.001 176.094 -0.017 0.000 1.018 197 V CA -0.904 61.378 62.300 -0.030 0.000 0.842 197 V CB 1.868 33.675 31.823 -0.028 0.000 0.996 197 V HN 0.110 nan 8.190 nan 0.000 0.426 198 I N 4.930 125.507 120.570 0.012 0.000 2.533 198 I HA 0.527 4.699 4.170 0.005 0.000 0.284 198 I C 1.084 177.214 176.117 0.021 0.000 1.109 198 I CA 1.156 62.477 61.300 0.034 0.000 1.412 198 I CB -0.095 37.946 38.000 0.068 0.000 1.396 198 I HN 0.924 nan 8.210 nan 0.000 0.543 199 G N 7.028 115.835 108.800 0.013 0.000 2.587 199 G HA2 -0.143 3.820 3.960 0.005 0.000 0.212 199 G HA3 -0.143 3.820 3.960 0.005 0.000 0.212 199 G C -0.332 174.570 174.900 0.005 0.000 1.327 199 G CA -0.523 44.584 45.100 0.011 0.000 0.898 199 G HN 0.767 nan 8.290 nan 0.000 0.551 200 E N -0.342 119.867 120.200 0.016 0.000 2.384 200 E HA 0.423 4.775 4.350 0.005 0.000 0.266 200 E C 0.082 176.705 176.600 0.039 0.000 1.012 200 E CA -0.578 55.837 56.400 0.025 0.000 0.901 200 E CB 1.614 31.336 29.700 0.037 0.000 0.967 200 E HN 0.482 nan 8.360 nan 0.000 0.435 201 V N 3.404 123.344 119.914 0.044 0.000 2.498 201 V HA 0.244 4.367 4.120 0.005 0.000 0.279 201 V C 0.510 176.738 176.094 0.223 0.000 1.048 201 V CA 0.019 62.370 62.300 0.085 0.000 0.967 201 V CB 1.059 32.859 31.823 -0.038 0.000 0.988 201 V HN 0.942 nan 8.190 nan 0.000 0.473 202 T N 2.432 117.141 114.554 0.258 0.000 2.906 202 T HA 0.486 4.839 4.350 0.005 0.000 0.295 202 T C -2.269 172.554 174.700 0.206 0.000 1.075 202 T CA -2.022 60.217 62.100 0.232 0.000 1.005 202 T CB 2.228 71.152 68.868 0.093 0.000 1.136 202 T HN 0.282 nan 8.240 nan 0.000 0.498 203 P HA -0.133 nan 4.420 nan 0.000 0.216 203 P C 1.408 178.670 177.300 -0.064 0.000 1.153 203 P CA 1.264 64.110 63.100 -0.423 0.000 0.858 203 P CB 0.175 31.548 31.700 -0.544 0.000 0.789 204 E N 0.166 120.348 120.200 -0.031 0.000 2.072 204 E HA -0.174 4.179 4.350 0.005 0.000 0.191 204 E C 1.779 178.411 176.600 0.053 0.000 0.985 204 E CA 1.564 57.970 56.400 0.010 0.000 0.801 204 E CB -0.533 29.170 29.700 0.004 0.000 0.750 204 E HN 0.072 nan 8.360 nan 0.000 0.452 205 K N -0.012 120.434 120.400 0.077 0.000 2.097 205 K HA -0.066 4.256 4.320 0.005 0.000 0.205 205 K C 1.971 178.639 176.600 0.114 0.000 1.050 205 K CA 1.159 57.497 56.287 0.085 0.000 0.938 205 K CB -0.094 32.456 32.500 0.082 0.000 0.718 205 K HN 0.199 nan 8.250 nan 0.000 0.442 206 I N 1.117 121.801 120.570 0.190 0.000 2.315 206 I HA -0.227 3.945 4.170 0.005 0.000 0.248 206 I C 2.429 178.654 176.117 0.179 0.000 1.117 206 I CA 1.265 62.709 61.300 0.240 0.000 1.404 206 I CB -0.828 37.462 38.000 0.483 0.000 1.071 206 I HN 0.226 nan 8.210 nan 0.000 0.419 207 R N 1.192 121.776 120.500 0.140 0.000 2.083 207 R HA -0.173 4.170 4.340 0.005 0.000 0.237 207 R C 2.387 178.729 176.300 0.071 0.000 1.137 207 R CA 1.588 57.745 56.100 0.094 0.000 0.951 207 R CB -0.198 30.135 30.300 0.056 0.000 0.851 207 R HN 0.245 nan 8.270 nan 0.000 0.434 208 I N -0.101 120.506 120.570 0.060 0.000 2.142 208 I HA -0.266 3.907 4.170 0.005 0.000 0.240 208 I C 2.449 178.595 176.117 0.047 0.000 1.078 208 I CA 1.130 62.455 61.300 0.043 0.000 1.343 208 I CB -0.301 37.720 38.000 0.035 0.000 1.046 208 I HN 0.116 nan 8.210 nan 0.000 0.405 209 V N 1.083 121.034 119.914 0.062 0.000 2.515 209 V HA -0.253 3.869 4.120 0.005 0.000 0.250 209 V C 2.697 178.837 176.094 0.077 0.000 1.058 209 V CA 1.822 64.159 62.300 0.061 0.000 1.064 209 V CB -0.543 31.314 31.823 0.058 0.000 0.675 209 V HN 0.382 nan 8.190 nan 0.000 0.461 210 R N -0.085 120.469 120.500 0.091 0.000 2.083 210 R HA -0.205 4.138 4.340 0.005 0.000 0.237 210 R C 2.190 178.522 176.300 0.054 0.000 1.137 210 R CA 2.341 58.492 56.100 0.087 0.000 0.951 210 R CB -0.285 30.075 30.300 0.100 0.000 0.851 210 R HN 0.662 nan 8.270 nan 0.000 0.434 211 E N -0.151 120.076 120.200 0.044 0.000 2.072 211 E HA -0.161 4.192 4.350 0.005 0.000 0.191 211 E C 1.988 178.599 176.600 0.019 0.000 0.985 211 E CA 1.096 57.511 56.400 0.025 0.000 0.801 211 E CB -0.110 29.600 29.700 0.018 0.000 0.750 211 E HN 0.485 nan 8.360 nan 0.000 0.452 212 A N 1.574 124.409 122.820 0.025 0.000 1.902 212 A HA -0.246 4.077 4.320 0.005 0.000 0.217 212 A C 1.960 179.564 177.584 0.034 0.000 1.181 212 A CA 1.808 53.858 52.037 0.021 0.000 0.623 212 A CB -0.704 18.308 19.000 0.019 0.000 0.818 212 A HN 0.173 nan 8.150 nan 0.000 0.443 213 N N 0.097 118.832 118.700 0.057 0.000 2.104 213 N HA -0.125 4.618 4.740 0.005 0.000 0.190 213 N C 1.717 177.253 175.510 0.042 0.000 1.024 213 N CA 1.887 54.985 53.050 0.080 0.000 0.853 213 N CB -0.301 38.252 38.487 0.111 0.000 1.008 213 N HN 0.392 nan 8.380 nan 0.000 0.424 214 A N 0.150 122.981 122.820 0.019 0.000 1.930 214 A HA -0.044 4.279 4.320 0.005 0.000 0.217 214 A C 2.241 179.821 177.584 -0.007 0.000 1.175 214 A CA 0.966 53.000 52.037 -0.006 0.000 0.627 214 A CB -0.637 18.357 19.000 -0.011 0.000 0.815 214 A HN 0.376 nan 8.150 nan 0.000 0.443 215 I N -0.529 120.040 120.570 -0.001 0.000 2.226 215 I HA -0.208 3.965 4.170 0.005 0.000 0.245 215 I C 2.356 178.469 176.117 -0.007 0.000 1.100 215 I CA 1.036 62.333 61.300 -0.006 0.000 1.374 215 I CB -0.324 37.673 38.000 -0.006 0.000 1.057 215 I HN 0.150 nan 8.210 nan 0.000 0.413 216 V N 0.794 120.710 119.914 0.003 0.000 2.255 216 V HA -0.305 3.818 4.120 0.005 0.000 0.247 216 V C 2.396 178.492 176.094 0.003 0.000 1.051 216 V CA 2.026 64.329 62.300 0.004 0.000 1.018 216 V CB -0.694 31.144 31.823 0.025 0.000 0.641 216 V HN 0.442 nan 8.190 nan 0.000 0.445 217 E N -0.236 119.970 120.200 0.009 0.000 2.077 217 E HA -0.262 4.091 4.350 0.005 0.000 0.193 217 E C 2.254 178.840 176.600 -0.023 0.000 0.989 217 E CA 1.526 57.923 56.400 -0.004 0.000 0.800 217 E CB -0.178 29.511 29.700 -0.018 0.000 0.746 217 E HN 0.692 nan 8.360 nan 0.000 0.452 218 E N 0.539 120.722 120.200 -0.027 0.000 2.058 218 E HA -0.199 4.153 4.350 0.005 0.000 0.194 218 E C 2.079 178.662 176.600 -0.028 0.000 0.997 218 E CA 1.007 57.388 56.400 -0.031 0.000 0.801 218 E CB 0.075 29.759 29.700 -0.027 0.000 0.746 218 E HN 0.167 nan 8.360 nan 0.000 0.450 219 E N 0.262 120.446 120.200 -0.027 0.000 2.152 219 E HA -0.092 4.261 4.350 0.005 0.000 0.192 219 E C 2.306 178.885 176.600 -0.034 0.000 0.983 219 E CA 0.421 56.801 56.400 -0.034 0.000 0.818 219 E CB -0.150 29.525 29.700 -0.042 0.000 0.758 219 E HN 0.117 nan 8.360 nan 0.000 0.467 220 V N 1.823 121.721 119.914 -0.027 0.000 2.343 220 V HA -0.257 3.866 4.120 0.005 0.000 0.247 220 V C 2.517 178.602 176.094 -0.015 0.000 1.051 220 V CA 2.157 64.447 62.300 -0.017 0.000 1.036 220 V CB -0.388 31.435 31.823 0.000 0.000 0.654 220 V HN 0.321 nan 8.190 nan 0.000 0.451 221 E N 0.179 120.367 120.200 -0.021 0.000 2.072 221 E HA -0.264 4.089 4.350 0.005 0.000 0.191 221 E C 2.468 179.055 176.600 -0.022 0.000 0.985 221 E CA 1.271 57.657 56.400 -0.024 0.000 0.801 221 E CB -0.173 29.505 29.700 -0.037 0.000 0.750 221 E HN 0.450 nan 8.360 nan 0.000 0.452 222 R N -0.071 120.414 120.500 -0.026 0.000 2.091 222 R HA -0.130 4.213 4.340 0.005 0.000 0.238 222 R C 1.963 178.250 176.300 -0.021 0.000 1.136 222 R CA 1.435 57.521 56.100 -0.025 0.000 0.959 222 R CB -0.244 30.039 30.300 -0.028 0.000 0.856 222 R HN 0.210 nan 8.270 nan 0.000 0.437 223 A N -0.524 122.283 122.820 -0.022 0.000 2.238 223 A HA 0.198 4.521 4.320 0.005 0.000 0.208 223 A C 1.181 178.760 177.584 -0.009 0.000 1.177 223 A CA 0.711 52.736 52.037 -0.019 0.000 0.804 223 A CB -0.078 18.905 19.000 -0.028 0.000 0.823 223 A HN 0.556 nan 8.150 nan 0.000 0.482 224 G N -0.746 108.050 108.800 -0.006 0.000 2.198 224 G HA2 -0.227 3.736 3.960 0.005 0.000 0.260 224 G HA3 -0.227 3.736 3.960 0.005 0.000 0.260 224 G C 0.030 174.937 174.900 0.012 0.000 1.025 224 G CA 0.407 45.509 45.100 0.003 0.000 0.769 224 G HN 0.459 nan 8.290 nan 0.000 0.507 225 L N -0.079 121.150 121.223 0.010 0.000 2.371 225 L HA 0.546 4.889 4.340 0.005 0.000 0.272 225 L C 0.793 177.683 176.870 0.033 0.000 1.124 225 L CA -0.669 54.186 54.840 0.024 0.000 0.816 225 L CB 0.818 42.888 42.059 0.020 0.000 1.129 225 L HN 0.004 nan 8.230 nan 0.000 0.448 226 R N 2.858 123.388 120.500 0.051 0.000 2.651 226 R HA 0.354 4.697 4.340 0.005 0.000 0.282 226 R C -2.435 173.921 176.300 0.093 0.000 1.565 226 R CA -1.487 54.650 56.100 0.061 0.000 1.661 226 R CB 0.418 30.755 30.300 0.061 0.000 1.189 226 R HN 0.401 nan 8.270 nan 0.000 0.621 227 P HA 0.133 nan 4.420 nan 0.000 0.278 227 P C 0.886 178.311 177.300 0.208 0.000 1.266 227 P CA -0.708 62.488 63.100 0.160 0.000 0.807 227 P CB 1.283 33.073 31.700 0.151 0.000 1.094 228 W N 0.684 122.036 121.300 0.085 0.000 2.378 228 W HA -0.058 4.605 4.660 0.004 0.000 0.313 228 W C -0.290 176.306 176.519 0.128 0.000 1.197 228 W CA 1.365 58.768 57.345 0.097 0.000 1.304 228 W CB 0.292 29.808 29.460 0.092 0.000 1.148 228 W HN 0.377 nan 8.180 nan 0.000 0.494 229 Q N -0.805 119.183 119.800 0.315 0.000 2.416 229 Q HA 0.562 4.905 4.340 0.005 0.000 0.281 229 Q C -1.439 174.725 176.000 0.274 0.000 1.067 229 Q CA -0.519 55.449 55.803 0.274 0.000 0.809 229 Q CB 2.510 31.541 28.738 0.487 0.000 1.418 229 Q HN -0.027 nan 8.270 nan 0.000 0.411 230 A N 2.219 125.209 122.820 0.283 0.000 2.442 230 A HA 0.814 5.137 4.320 0.005 0.000 0.284 230 A C -1.405 176.338 177.584 0.265 0.000 1.058 230 A CA -0.434 51.691 52.037 0.146 0.000 0.738 230 A CB 0.448 19.505 19.000 0.096 0.000 1.242 230 A HN 0.629 nan 8.150 nan 0.000 0.421 231 F N -0.170 119.834 119.950 0.089 0.000 2.779 231 F HA 0.909 5.439 4.527 0.004 0.000 0.316 231 F C -0.250 175.563 175.800 0.021 0.000 1.164 231 F CA -0.873 57.164 58.000 0.063 0.000 0.924 231 F CB 1.050 40.102 39.000 0.085 0.000 1.348 231 F HN 0.856 nan 8.300 nan 0.000 0.467 232 A N 0.822 123.800 122.820 0.263 0.000 2.355 232 A HA 0.870 5.193 4.320 0.005 0.000 0.324 232 A C -1.640 176.006 177.584 0.103 0.000 1.117 232 A CA -0.923 51.163 52.037 0.083 0.000 0.785 232 A CB 1.663 20.697 19.000 0.055 0.000 1.254 232 A HN 0.911 nan 8.150 nan 0.000 0.453 233 V N 1.999 121.854 119.914 -0.097 0.000 2.638 233 V HA 0.369 4.492 4.120 0.005 0.000 0.306 233 V C -0.818 175.193 176.094 -0.139 0.000 1.052 233 V CA -0.478 61.712 62.300 -0.184 0.000 0.885 233 V CB 1.570 33.040 31.823 -0.589 0.000 0.999 233 V HN 0.827 nan 8.190 nan 0.000 0.424 234 L N 5.067 126.251 121.223 -0.064 0.000 2.283 234 L HA 0.401 4.744 4.340 0.005 0.000 0.287 234 L C 0.781 177.643 176.870 -0.013 0.000 1.073 234 L CA 0.522 55.347 54.840 -0.025 0.000 0.822 234 L CB 0.595 42.657 42.059 0.005 0.000 1.186 234 L HN 0.638 nan 8.230 nan 0.000 0.436 235 L N 4.763 125.987 121.223 0.003 0.000 2.313 235 L HA 0.153 4.496 4.340 0.005 0.000 0.214 235 L C 1.725 178.625 176.870 0.051 0.000 1.119 235 L CA 0.912 55.777 54.840 0.042 0.000 0.809 235 L CB -0.448 41.651 42.059 0.067 0.000 0.933 235 L HN 1.025 nan 8.230 nan 0.000 0.449 236 G N -0.471 108.353 108.800 0.039 0.000 2.268 236 G HA2 -0.268 3.694 3.960 0.005 0.000 0.240 236 G HA3 -0.268 3.694 3.960 0.005 0.000 0.240 236 G C 0.393 175.315 174.900 0.037 0.000 1.010 236 G CA 0.104 45.225 45.100 0.036 0.000 0.618 236 G HN 0.084 nan 8.290 nan 0.000 0.516 237 V N 2.326 122.269 119.914 0.048 0.000 2.637 237 V HA 0.456 4.579 4.120 0.005 0.000 0.296 237 V C 0.620 176.756 176.094 0.070 0.000 1.046 237 V CA 0.358 62.690 62.300 0.053 0.000 1.066 237 V CB 1.358 33.219 31.823 0.063 0.000 0.968 237 V HN 0.392 nan 8.190 nan 0.000 0.483 238 K N 2.441 122.895 120.400 0.090 0.000 2.340 238 K HA 0.773 5.096 4.320 0.005 0.000 0.244 238 K C -0.763 176.007 176.600 0.284 0.000 0.973 238 K CA -0.722 55.668 56.287 0.171 0.000 0.828 238 K CB 2.340 34.952 32.500 0.185 0.000 1.226 238 K HN 0.642 nan 8.250 nan 0.000 0.437 239 T N 0.609 115.329 114.554 0.277 0.000 2.923 239 T HA 0.310 4.662 4.350 0.005 0.000 0.311 239 T C -1.179 173.472 174.700 -0.080 0.000 1.183 239 T CA -0.751 61.441 62.100 0.153 0.000 1.020 239 T CB 1.604 70.522 68.868 0.083 0.000 1.165 239 T HN 0.433 nan 8.240 nan 0.000 0.482 240 V N 1.162 120.893 119.914 -0.305 0.000 2.743 240 V HA 1.033 5.156 4.120 0.005 0.000 0.301 240 V C 0.552 176.550 176.094 -0.160 0.000 1.057 240 V CA -0.109 61.976 62.300 -0.358 0.000 1.006 240 V CB 1.122 32.641 31.823 -0.506 0.000 1.024 240 V HN 0.962 nan 8.190 nan 0.000 0.473 241 G N 0.808 109.533 108.800 -0.125 0.000 2.828 241 G HA2 0.546 4.509 3.960 0.005 0.000 0.244 241 G HA3 0.546 4.509 3.960 0.005 0.000 0.244 241 G C 0.310 175.173 174.900 -0.061 0.000 1.365 241 G CA -0.085 44.973 45.100 -0.071 0.000 1.041 241 G HN 1.776 nan 8.290 nan 0.000 0.560 242 V N -2.313 117.578 119.914 -0.039 0.000 3.276 242 V HA 0.368 4.490 4.120 0.005 0.000 0.319 242 V C 0.043 176.123 176.094 -0.024 0.000 1.427 242 V CA 0.079 62.362 62.300 -0.028 0.000 1.102 242 V CB -0.890 30.925 31.823 -0.014 0.000 1.020 242 V HN 0.683 nan 8.190 nan 0.000 0.456 243 Q N -0.186 119.596 119.800 -0.030 0.000 2.372 243 Q HA 0.758 5.100 4.340 0.005 0.000 0.273 243 Q C 0.415 176.397 176.000 -0.030 0.000 1.078 243 Q CA -0.313 55.475 55.803 -0.025 0.000 0.806 243 Q CB 2.277 31.002 28.738 -0.022 0.000 1.332 243 Q HN 0.674 nan 8.270 nan 0.000 0.435 244 G N 2.253 111.039 108.800 -0.024 0.000 2.531 244 G HA2 -0.329 3.633 3.960 0.005 0.000 0.274 244 G HA3 -0.329 3.633 3.960 0.005 0.000 0.274 244 G C -0.616 174.268 174.900 -0.027 0.000 1.159 244 G CA 0.287 45.373 45.100 -0.023 0.000 0.969 244 G HN 0.852 nan 8.290 nan 0.000 0.554 245 D N 2.087 122.470 120.400 -0.029 0.000 2.383 245 D HA 0.325 4.967 4.640 0.005 0.000 0.245 245 D C 1.903 178.171 176.300 -0.054 0.000 1.263 245 D CA 0.182 54.163 54.000 -0.032 0.000 0.936 245 D CB -0.421 40.365 40.800 -0.024 0.000 1.053 245 D HN 0.757 nan 8.370 nan 0.000 0.507 246 I N 0.545 121.081 120.570 -0.057 0.000 3.444 246 I HA 0.090 4.262 4.170 0.005 0.000 0.287 246 I C 1.231 177.275 176.117 -0.121 0.000 1.302 246 I CA 0.095 61.345 61.300 -0.083 0.000 1.368 246 I CB 0.148 38.112 38.000 -0.061 0.000 1.048 246 I HN -0.003 nan 8.210 nan 0.000 0.487 247 R N 1.678 122.118 120.500 -0.100 0.000 2.362 247 R HA 0.416 4.759 4.340 0.005 0.000 0.227 247 R C 0.592 176.816 176.300 -0.127 0.000 0.905 247 R CA 0.306 56.340 56.100 -0.111 0.000 1.067 247 R CB 0.429 30.715 30.300 -0.024 0.000 1.078 247 R HN 0.407 nan 8.270 nan 0.000 0.516 248 A N 1.413 124.166 122.820 -0.112 0.000 2.347 248 A HA 0.281 4.603 4.320 0.005 0.000 0.287 248 A C -0.820 176.692 177.584 -0.121 0.000 1.199 248 A CA -0.206 51.803 52.037 -0.048 0.000 0.851 248 A CB -0.175 18.812 19.000 -0.021 0.000 1.118 248 A HN 0.140 nan 8.150 nan 0.000 0.525 249 Y N 2.409 122.711 120.300 0.004 0.000 2.402 249 Y HA 0.251 4.802 4.550 0.003 0.000 0.333 249 Y C 0.938 176.840 175.900 0.004 0.000 1.076 249 Y CA 0.890 58.993 58.100 0.006 0.000 1.299 249 Y CB 0.886 39.351 38.460 0.008 0.000 1.197 249 Y HN 0.591 nan 8.280 nan 0.000 0.517 250 K N 2.502 122.966 120.400 0.105 0.000 2.238 250 K HA 0.336 4.659 4.320 0.005 0.000 0.239 250 K C -0.349 176.299 176.600 0.080 0.000 0.987 250 K CA -1.170 55.157 56.287 0.065 0.000 0.857 250 K CB 1.310 33.818 32.500 0.014 0.000 1.154 250 K HN 0.512 nan 8.250 nan 0.000 0.439 251 E N 0.926 121.158 120.200 0.053 0.000 2.369 251 E HA 0.187 4.540 4.350 0.005 0.000 0.255 251 E C -0.486 176.138 176.600 0.040 0.000 1.172 251 E CA 0.058 56.487 56.400 0.049 0.000 0.932 251 E CB 1.131 30.852 29.700 0.034 0.000 1.040 251 E HN 0.425 nan 8.360 nan 0.000 0.454 252 T N 1.472 116.049 114.554 0.039 0.000 2.848 252 T HA 0.453 4.806 4.350 0.005 0.000 0.285 252 T C -0.084 174.627 174.700 0.019 0.000 0.995 252 T CA -0.609 61.512 62.100 0.035 0.000 0.970 252 T CB 0.832 69.731 68.868 0.050 0.000 0.976 252 T HN 0.166 nan 8.240 nan 0.000 0.441 253 I N 2.628 123.204 120.570 0.010 0.000 2.412 253 I HA 0.626 4.798 4.170 0.005 0.000 0.296 253 I C 0.364 176.472 176.117 -0.015 0.000 0.987 253 I CA -0.936 60.356 61.300 -0.013 0.000 1.180 253 I CB 1.414 39.408 38.000 -0.010 0.000 1.340 253 I HN 0.716 nan 8.210 nan 0.000 0.455 254 A N 6.616 129.389 122.820 -0.079 0.000 2.312 254 A HA 0.700 5.023 4.320 0.005 0.000 0.326 254 A C -0.583 176.926 177.584 -0.124 0.000 1.172 254 A CA -0.481 51.507 52.037 -0.082 0.000 0.821 254 A CB 1.138 20.037 19.000 -0.168 0.000 1.166 254 A HN 0.428 nan 8.150 nan 0.000 0.493 255 V N 2.567 122.477 119.914 -0.007 0.000 2.398 255 V HA 0.572 4.695 4.120 0.005 0.000 0.286 255 V C 0.048 176.136 176.094 -0.011 0.000 1.026 255 V CA -0.551 61.759 62.300 0.016 0.000 0.868 255 V CB 1.269 33.183 31.823 0.152 0.000 0.982 255 V HN 0.902 nan 8.190 nan 0.000 0.443 256 R N 5.234 125.568 120.500 -0.278 0.000 2.409 256 R HA 0.709 5.052 4.340 0.005 0.000 0.313 256 R C -1.474 174.618 176.300 -0.347 0.000 0.953 256 R CA -0.391 55.462 56.100 -0.412 0.000 0.849 256 R CB 0.796 30.593 30.300 -0.839 0.000 1.171 256 R HN 0.712 nan 8.270 nan 0.000 0.458 257 I N 5.708 126.269 120.570 -0.014 0.000 2.512 257 I HA 0.414 4.587 4.170 0.005 0.000 0.287 257 I C -0.762 175.438 176.117 0.139 0.000 1.069 257 I CA -1.142 60.222 61.300 0.108 0.000 1.056 257 I CB 2.092 40.227 38.000 0.225 0.000 1.229 257 I HN 0.436 nan 8.210 nan 0.000 0.429 258 V N 1.741 121.752 119.914 0.161 0.000 2.962 258 V HA 0.657 4.780 4.120 0.005 0.000 0.313 258 V C -0.729 175.490 176.094 0.209 0.000 1.099 258 V CA -0.652 61.748 62.300 0.165 0.000 0.971 258 V CB 2.136 34.055 31.823 0.160 0.000 1.028 258 V HN 0.706 nan 8.190 nan 0.000 0.430 259 E N 1.590 121.877 120.200 0.145 0.000 2.191 259 E HA 0.783 5.136 4.350 0.005 0.000 0.274 259 E C -0.744 175.884 176.600 0.047 0.000 0.948 259 E CA -0.579 55.907 56.400 0.144 0.000 0.802 259 E CB 1.992 31.753 29.700 0.102 0.000 1.137 259 E HN 0.886 nan 8.360 nan 0.000 0.397 260 S N 1.276 116.994 115.700 0.030 0.000 2.586 260 S HA 0.254 4.727 4.470 0.005 0.000 0.277 260 S C -0.137 174.365 174.600 -0.163 0.000 1.131 260 S CA -0.572 57.494 58.200 -0.223 0.000 0.848 260 S CB 0.708 63.494 63.200 -0.690 0.000 1.091 260 S HN 0.574 nan 8.310 nan 0.000 0.453 261 I N 1.580 122.017 120.570 -0.222 0.000 2.585 261 I HA 0.121 4.294 4.170 0.005 0.000 0.254 261 I C 1.175 177.168 176.117 -0.206 0.000 1.129 261 I CA 0.910 62.151 61.300 -0.098 0.000 1.455 261 I CB 0.025 37.988 38.000 -0.062 0.000 1.111 261 I HN 0.758 nan 8.210 nan 0.000 0.433 262 D N -1.446 118.626 120.400 -0.545 0.000 2.453 262 D HA 0.184 4.826 4.640 0.005 0.000 0.256 262 D C 1.454 177.335 176.300 -0.698 0.000 1.152 262 D CA 0.657 54.398 54.000 -0.431 0.000 0.818 262 D CB 0.350 41.054 40.800 -0.161 0.000 1.259 262 D HN 0.210 nan 8.370 nan 0.000 0.531 263 G N 1.118 109.236 108.800 -1.138 0.000 2.195 263 G HA2 -0.403 3.560 3.960 0.005 0.000 0.246 263 G HA3 -0.403 3.560 3.960 0.005 0.000 0.246 263 G C 0.930 175.647 174.900 -0.306 0.000 0.984 263 G CA 0.610 45.277 45.100 -0.721 0.000 0.633 263 G HN 0.390 nan 8.290 nan 0.000 0.525 264 M N 1.111 120.557 119.600 -0.257 0.000 2.098 264 M HA 0.146 4.629 4.480 0.005 0.000 0.262 264 M C 1.301 177.521 176.300 -0.133 0.000 1.072 264 M CA 2.310 57.525 55.300 -0.141 0.000 1.133 264 M CB -0.104 32.433 32.600 -0.106 0.000 1.344 264 M HN 0.643 nan 8.290 nan 0.000 0.414 265 T N -0.500 113.958 114.554 -0.161 0.000 2.887 265 T HA 0.813 5.166 4.350 0.005 0.000 0.288 265 T C -0.767 173.831 174.700 -0.170 0.000 1.021 265 T CA -0.555 61.466 62.100 -0.131 0.000 1.000 265 T CB 2.094 70.906 68.868 -0.093 0.000 1.034 265 T HN 0.434 nan 8.240 nan 0.000 0.467 266 A N 2.610 125.356 122.820 -0.125 0.000 2.594 266 A HA 0.773 5.095 4.320 0.005 0.000 0.295 266 A C -1.055 176.497 177.584 -0.054 0.000 1.071 266 A CA -1.163 50.806 52.037 -0.114 0.000 0.685 266 A CB 1.453 20.377 19.000 -0.127 0.000 1.285 266 A HN 1.076 nan 8.150 nan 0.000 0.405 267 N N 0.983 119.669 118.700 -0.023 0.000 2.314 267 N HA 0.591 5.334 4.740 0.005 0.000 0.304 267 N C -0.135 175.390 175.510 0.024 0.000 1.073 267 N CA -0.022 53.027 53.050 -0.002 0.000 0.822 267 N CB 2.194 40.686 38.487 0.008 0.000 1.280 267 N HN 0.954 nan 8.380 nan 0.000 0.489 268 A N 2.184 125.009 122.820 0.009 0.000 2.567 268 A HA 0.050 4.373 4.320 0.005 0.000 0.240 268 A C 0.607 178.257 177.584 0.109 0.000 1.053 268 A CA -0.101 51.948 52.037 0.020 0.000 0.755 268 A CB -0.198 18.763 19.000 -0.065 0.000 0.978 268 A HN 0.857 nan 8.150 nan 0.000 0.507 269 M N 2.808 122.523 119.600 0.192 0.000 2.217 269 M HA 0.071 4.554 4.480 0.005 0.000 0.354 269 M C 0.482 176.919 176.300 0.229 0.000 1.225 269 M CA -0.152 55.263 55.300 0.192 0.000 1.137 269 M CB 0.321 33.027 32.600 0.176 0.000 1.576 269 M HN 0.780 nan 8.290 nan 0.000 0.461 270 N N 4.843 123.631 118.700 0.147 0.000 2.671 270 N HA 0.140 4.883 4.740 0.005 0.000 0.274 270 N C -1.574 173.987 175.510 0.085 0.000 1.188 270 N CA -0.121 53.007 53.050 0.130 0.000 1.065 270 N CB -0.105 38.437 38.487 0.092 0.000 1.415 270 N HN 0.458 nan 8.380 nan 0.000 0.511 271 V N 4.737 124.677 119.914 0.044 0.000 2.530 271 V HA 0.251 4.373 4.120 0.005 0.000 0.282 271 V C -1.680 174.411 176.094 -0.006 0.000 1.048 271 V CA -1.422 60.852 62.300 -0.044 0.000 0.997 271 V CB 0.902 32.581 31.823 -0.240 0.000 0.987 271 V HN 0.549 nan 8.190 nan 0.000 0.477 272 P HA -0.081 nan 4.420 nan 0.000 0.264 272 P C 0.661 178.007 177.300 0.077 0.000 1.183 272 P CA 0.130 63.264 63.100 0.056 0.000 0.763 272 P CB 0.426 32.143 31.700 0.028 0.000 0.807 273 W N 3.909 125.177 121.300 -0.053 0.000 2.318 273 W HA -0.230 4.432 4.660 0.004 0.000 0.313 273 W C 1.122 177.609 176.519 -0.054 0.000 1.221 273 W CA 1.600 58.914 57.345 -0.052 0.000 1.266 273 W CB 0.003 29.446 29.460 -0.029 0.000 1.150 273 W HN 0.498 nan 8.180 nan 0.000 0.496 274 E N -0.117 120.051 120.200 -0.052 0.000 2.204 274 E HA -0.205 4.148 4.350 0.005 0.000 0.195 274 E C 2.010 178.481 176.600 -0.215 0.000 0.990 274 E CA 1.489 57.788 56.400 -0.169 0.000 0.821 274 E CB -0.323 29.344 29.700 -0.055 0.000 0.750 274 E HN 0.185 nan 8.360 nan 0.000 0.477 275 V N 1.397 121.209 119.914 -0.170 0.000 2.358 275 V HA -0.229 3.894 4.120 0.005 0.000 0.246 275 V C 2.297 178.247 176.094 -0.240 0.000 1.047 275 V CA 1.312 63.513 62.300 -0.165 0.000 1.035 275 V CB -0.391 31.361 31.823 -0.118 0.000 0.658 275 V HN 0.254 nan 8.190 nan 0.000 0.452 276 L N -0.483 120.535 121.223 -0.342 0.000 2.046 276 L HA -0.232 4.110 4.340 0.005 0.000 0.208 276 L C 2.719 179.316 176.870 -0.455 0.000 1.077 276 L CA 1.626 56.210 54.840 -0.426 0.000 0.747 276 L CB -0.613 41.132 42.059 -0.522 0.000 0.896 276 L HN 0.384 nan 8.230 nan 0.000 0.432 277 Q N -0.340 119.091 119.800 -0.614 0.000 2.084 277 Q HA -0.202 4.141 4.340 0.005 0.000 0.202 277 Q C 2.381 178.254 176.000 -0.211 0.000 0.978 277 Q CA 1.359 56.871 55.803 -0.485 0.000 0.844 277 Q CB -0.094 28.318 28.738 -0.544 0.000 0.898 277 Q HN 0.458 nan 8.270 nan 0.000 0.426 278 R N 0.284 120.673 120.500 -0.185 0.000 2.073 278 R HA -0.109 4.234 4.340 0.005 0.000 0.234 278 R C 2.294 178.585 176.300 -0.014 0.000 1.134 278 R CA 1.225 57.281 56.100 -0.073 0.000 0.952 278 R CB -0.339 29.909 30.300 -0.086 0.000 0.850 278 R HN 0.260 nan 8.270 nan 0.000 0.433 279 I N 0.590 121.113 120.570 -0.079 0.000 2.163 279 I HA -0.302 3.871 4.170 0.005 0.000 0.243 279 I C 2.627 178.723 176.117 -0.035 0.000 1.085 279 I CA 1.452 62.717 61.300 -0.058 0.000 1.347 279 I CB -0.402 37.544 38.000 -0.091 0.000 1.044 279 I HN 0.213 nan 8.210 nan 0.000 0.408 280 A N 0.342 123.127 122.820 -0.057 0.000 1.902 280 A HA -0.251 4.071 4.320 0.005 0.000 0.217 280 A C 2.254 179.839 177.584 0.003 0.000 1.181 280 A CA 1.453 53.469 52.037 -0.035 0.000 0.623 280 A CB -0.996 17.968 19.000 -0.061 0.000 0.818 280 A HN 0.450 nan 8.150 nan 0.000 0.443 281 F N 0.496 120.389 119.950 -0.094 0.000 2.075 281 F HA -0.166 4.364 4.527 0.005 0.000 0.297 281 F C 2.512 178.281 175.800 -0.052 0.000 1.113 281 F CA 1.964 59.922 58.000 -0.069 0.000 1.218 281 F CB -0.166 38.788 39.000 -0.076 0.000 0.984 281 F HN 0.086 nan 8.300 nan 0.000 0.472 282 R N 0.315 120.864 120.500 0.081 0.000 2.073 282 R HA -0.162 4.181 4.340 0.005 0.000 0.234 282 R C 2.281 178.523 176.300 -0.096 0.000 1.134 282 R CA 2.045 58.139 56.100 -0.009 0.000 0.952 282 R CB -0.697 29.636 30.300 0.055 0.000 0.850 282 R HN 0.386 nan 8.270 nan 0.000 0.433 283 I N 0.498 121.026 120.570 -0.071 0.000 2.142 283 I HA -0.291 3.881 4.170 0.005 0.000 0.240 283 I C 2.660 178.714 176.117 -0.105 0.000 1.078 283 I CA 1.918 63.177 61.300 -0.068 0.000 1.343 283 I CB -0.634 37.342 38.000 -0.040 0.000 1.046 283 I HN 0.352 nan 8.210 nan 0.000 0.405 284 T N -2.639 111.829 114.554 -0.144 0.000 2.867 284 T HA -0.076 4.276 4.350 0.005 0.000 0.268 284 T C 1.927 176.489 174.700 -0.229 0.000 1.057 284 T CA 1.459 63.462 62.100 -0.162 0.000 1.136 284 T CB -0.337 68.442 68.868 -0.149 0.000 0.874 284 T HN 0.183 nan 8.240 nan 0.000 0.466 285 S N 1.731 117.210 115.700 -0.368 0.000 2.377 285 S HA 0.014 4.487 4.470 0.005 0.000 0.223 285 S C 1.995 176.474 174.600 -0.202 0.000 1.030 285 S CA 0.965 58.932 58.200 -0.388 0.000 0.970 285 S CB -0.188 62.597 63.200 -0.691 0.000 0.830 285 S HN 0.692 nan 8.310 nan 0.000 0.473 286 E N 0.216 120.324 120.200 -0.153 0.000 2.400 286 E HA 0.191 4.544 4.350 0.005 0.000 0.195 286 E C -0.145 176.420 176.600 -0.059 0.000 1.012 286 E CA 0.380 56.731 56.400 -0.083 0.000 0.875 286 E CB 0.299 29.966 29.700 -0.055 0.000 0.859 286 E HN 0.440 nan 8.360 nan 0.000 0.498 287 I N 2.540 123.072 120.570 -0.065 0.000 2.555 287 I HA 0.152 4.325 4.170 0.005 0.000 0.275 287 I C -1.966 174.123 176.117 -0.046 0.000 1.082 287 I CA -1.811 59.464 61.300 -0.041 0.000 1.167 287 I CB 1.377 39.361 38.000 -0.027 0.000 1.312 287 I HN -0.178 nan 8.210 nan 0.000 0.493 288 P HA -0.105 nan 4.420 nan 0.000 0.225 288 P C 0.858 178.141 177.300 -0.027 0.000 1.148 288 P CA 1.148 64.222 63.100 -0.043 0.000 0.779 288 P CB 0.372 32.050 31.700 -0.037 0.000 0.780 289 E N -0.539 119.652 120.200 -0.015 0.000 2.409 289 E HA -0.008 4.345 4.350 0.005 0.000 0.198 289 E C 0.466 177.067 176.600 0.002 0.000 1.024 289 E CA 0.419 56.818 56.400 -0.001 0.000 0.861 289 E CB -0.328 29.376 29.700 0.008 0.000 0.788 289 E HN 0.129 nan 8.360 nan 0.000 0.521 290 V N 0.260 120.168 119.914 -0.011 0.000 2.398 290 V HA 0.437 4.560 4.120 0.005 0.000 0.286 290 V C 1.112 177.195 176.094 -0.019 0.000 1.026 290 V CA -0.045 62.250 62.300 -0.008 0.000 0.868 290 V CB 1.589 33.404 31.823 -0.013 0.000 0.982 290 V HN 0.207 nan 8.190 nan 0.000 0.443 291 G N 4.347 113.143 108.800 -0.006 0.000 2.939 291 G HA2 0.228 4.191 3.960 0.005 0.000 0.216 291 G HA3 0.228 4.191 3.960 0.005 0.000 0.216 291 G C 0.463 175.361 174.900 -0.004 0.000 1.125 291 G CA -0.119 44.973 45.100 -0.013 0.000 0.766 291 G HN 0.526 nan 8.290 nan 0.000 0.541 292 R N -0.397 120.108 120.500 0.007 0.000 2.566 292 R HA 0.529 4.872 4.340 0.005 0.000 0.271 292 R C -2.109 174.205 176.300 0.022 0.000 1.071 292 R CA -0.348 55.765 56.100 0.021 0.000 0.915 292 R CB 2.329 32.651 30.300 0.037 0.000 1.228 292 R HN -0.073 nan 8.270 nan 0.000 0.449 293 V N 5.666 125.597 119.914 0.028 0.000 2.531 293 V HA 0.537 4.660 4.120 0.005 0.000 0.301 293 V C -0.523 175.610 176.094 0.065 0.000 1.034 293 V CA -0.721 61.598 62.300 0.032 0.000 0.865 293 V CB 1.777 33.606 31.823 0.010 0.000 0.995 293 V HN 0.581 nan 8.190 nan 0.000 0.424 294 L N 4.125 125.399 121.223 0.084 0.000 2.341 294 L HA 0.623 4.966 4.340 0.005 0.000 0.267 294 L C -1.298 175.680 176.870 0.181 0.000 1.009 294 L CA -0.821 54.095 54.840 0.127 0.000 0.819 294 L CB 2.330 44.456 42.059 0.111 0.000 1.323 294 L HN 0.671 nan 8.230 nan 0.000 0.425 295 Y N 0.995 121.335 120.300 0.067 0.000 2.341 295 Y HA 0.275 4.828 4.550 0.004 0.000 0.338 295 Y C -0.246 175.707 175.900 0.087 0.000 0.965 295 Y CA -0.765 57.371 58.100 0.060 0.000 1.108 295 Y CB 1.614 40.113 38.460 0.064 0.000 1.180 295 Y HN 0.533 nan 8.280 nan 0.000 0.458 296 D N 6.605 126.693 120.400 -0.520 0.000 2.371 296 D HA 0.049 4.692 4.640 0.005 0.000 0.256 296 D C 0.557 176.447 176.300 -0.683 0.000 1.193 296 D CA 0.260 54.022 54.000 -0.398 0.000 0.881 296 D CB 0.595 41.318 40.800 -0.129 0.000 1.143 296 D HN 0.711 nan 8.370 nan 0.000 0.473 297 I N 0.482 120.853 120.570 -0.331 0.000 3.889 297 I HA 0.230 4.403 4.170 0.005 0.000 0.332 297 I C -0.229 175.814 176.117 -0.123 0.000 1.493 297 I CA -0.533 60.643 61.300 -0.206 0.000 1.158 297 I CB 0.315 38.283 38.000 -0.055 0.000 1.117 297 I HN -0.032 nan 8.210 nan 0.000 0.411 298 T N 1.301 115.769 114.554 -0.143 0.000 2.795 298 T HA 0.387 4.739 4.350 0.005 0.000 0.282 298 T C 0.111 174.758 174.700 -0.087 0.000 0.980 298 T CA -0.496 61.541 62.100 -0.105 0.000 1.012 298 T CB 1.206 69.998 68.868 -0.127 0.000 0.936 298 T HN 0.167 nan 8.240 nan 0.000 0.457 299 N N 2.052 120.715 118.700 -0.062 0.000 2.408 299 N HA 0.273 5.016 4.740 0.005 0.000 0.260 299 N C -0.154 175.323 175.510 -0.054 0.000 1.242 299 N CA -0.539 52.482 53.050 -0.049 0.000 0.959 299 N CB 0.693 39.158 38.487 -0.037 0.000 1.201 299 N HN 0.556 nan 8.380 nan 0.000 0.511 300 K N 1.570 121.940 120.400 -0.050 0.000 2.425 300 K HA 0.362 4.685 4.320 0.005 0.000 0.259 300 K C -2.532 174.036 176.600 -0.055 0.000 0.978 300 K CA -1.663 54.592 56.287 -0.053 0.000 0.883 300 K CB 1.129 33.599 32.500 -0.051 0.000 1.110 300 K HN 0.308 nan 8.250 nan 0.000 0.436 301 P HA 0.112 nan 4.420 nan 0.000 0.273 301 P C -2.299 174.972 177.300 -0.047 0.000 1.250 301 P CA -1.099 61.973 63.100 -0.046 0.000 0.793 301 P CB 0.580 32.256 31.700 -0.040 0.000 1.011 302 P HA 0.122 nan 4.420 nan 0.000 0.245 302 P C 0.223 177.484 177.300 -0.065 0.000 1.203 302 P CA 0.579 63.648 63.100 -0.053 0.000 0.792 302 P CB 0.352 32.021 31.700 -0.051 0.000 0.997 303 A N 0.480 123.254 122.820 -0.077 0.000 2.306 303 A HA 0.579 4.902 4.320 0.005 0.000 0.330 303 A C 0.495 178.034 177.584 -0.075 0.000 1.146 303 A CA -0.227 51.749 52.037 -0.101 0.000 0.827 303 A CB 0.227 19.137 19.000 -0.150 0.000 1.178 303 A HN 0.162 nan 8.150 nan 0.000 0.490 304 T N -0.285 114.225 114.554 -0.073 0.000 2.802 304 T HA 0.360 4.713 4.350 0.005 0.000 0.305 304 T C 1.243 175.958 174.700 0.024 0.000 1.053 304 T CA -0.120 61.968 62.100 -0.020 0.000 1.058 304 T CB 0.211 69.075 68.868 -0.007 0.000 0.988 304 T HN 0.372 nan 8.240 nan 0.000 0.539 305 I N -0.064 120.572 120.570 0.109 0.000 2.162 305 I HA -0.008 4.165 4.170 0.005 0.000 0.238 305 I C 1.535 177.917 176.117 0.442 0.000 1.076 305 I CA 0.854 62.298 61.300 0.239 0.000 1.353 305 I CB -0.229 37.947 38.000 0.295 0.000 1.063 305 I HN 0.648 nan 8.210 nan 0.000 0.408 306 E N 0.747 121.172 120.200 0.374 0.000 2.408 306 E HA 0.012 4.365 4.350 0.005 0.000 0.259 306 E C 0.612 177.466 176.600 0.423 0.000 1.110 306 E CA 0.296 56.938 56.400 0.403 0.000 0.929 306 E CB 0.544 30.305 29.700 0.103 0.000 0.971 306 E HN 0.227 nan 8.360 nan 0.000 0.438 307 F N 0.036 120.069 119.950 0.138 0.000 2.569 307 F HA 0.042 4.571 4.527 0.004 0.000 0.295 307 F C 1.336 177.153 175.800 0.029 0.000 1.115 307 F CA 0.450 58.498 58.000 0.081 0.000 1.450 307 F CB 0.680 39.736 39.000 0.092 0.000 1.107 307 F HN 0.273 nan 8.300 nan 0.000 0.563 308 E N 0.000 120.313 120.200 0.188 0.000 2.725 308 E HA 0.000 4.353 4.350 0.005 0.000 0.291 308 E CA 0.000 56.441 56.400 0.069 0.000 0.976 308 E CB 0.000 29.721 29.700 0.036 0.000 0.812 308 E HN 0.000 nan 8.360 nan 0.000 0.440