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 2d74_1_A DATA FIRST_RESID 6 DATA SEQUENCE KTRQAEVNIG MVGHVDHGKT TLTKALTGVW TDTXXXXLRR GITIKIGFAD DATA SEQUENCE AEIRRCSNCG RYSTSPICPY CGHETEFIRR VSFIDSPGHE ALMTTMLAGA DATA SEQUENCE SLMDGAILVI AANEPCPRPQ TREHLMALQI IGQKNIIIAQ NKIELVDKEK DATA SEQUENCE ALENYRQIKE FIKGTVAENA PIIPISALHG ANIDVLVKAI EEFIPTPKRD DATA SEQUENCE SNKPPKMLVL RSFDVNKPGT PPEKLVGGVL DGSIVQGKLK VGDEIEIRPG DATA SEQUENCE VPYEEHGRIK YEPITTEIVS LQAGGQFVEE AYPGGLVGIG TKLDPYLTKG DATA SEQUENCE DLMAGNVVGK PGKLPPVWTD LRLEVHLLER VVGTEQELNV EPIKRKEVLL DATA SEQUENCE LNVGTARTMG LVTALGKDEI ELKLQIPVCA EPGERVAISR QIGSRWRLIG DATA SEQUENCE YGIIKEL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.517 176.600 -0.139 0.000 0.988 6 K CA 0.000 56.177 56.287 -0.183 0.000 0.838 6 K CB 0.000 32.212 32.500 -0.480 0.000 1.064 7 T N 0.662 115.108 114.554 -0.180 0.000 2.897 7 T HA 0.450 4.801 4.350 0.001 0.000 0.278 7 T C 0.689 175.308 174.700 -0.135 0.000 0.981 7 T CA -0.849 61.194 62.100 -0.095 0.000 0.973 7 T CB 1.194 70.066 68.868 0.007 0.000 1.092 7 T HN 0.428 nan 8.240 nan 0.000 0.543 8 R N 0.480 120.893 120.500 -0.146 0.000 2.480 8 R HA 0.102 4.443 4.340 0.001 0.000 0.277 8 R C 0.877 177.161 176.300 -0.027 0.000 1.008 8 R CA -0.216 55.780 56.100 -0.174 0.000 1.090 8 R CB 0.097 30.067 30.300 -0.550 0.000 1.234 8 R HN 0.678 nan 8.270 nan 0.000 0.549 9 Q N 0.071 119.856 119.800 -0.024 0.000 2.584 9 Q HA 0.277 4.618 4.340 0.001 0.000 0.218 9 Q C -0.279 175.736 176.000 0.026 0.000 1.079 9 Q CA -0.299 55.509 55.803 0.008 0.000 1.008 9 Q CB 0.513 29.273 28.738 0.037 0.000 1.267 9 Q HN 0.036 nan 8.270 nan 0.000 0.586 10 A N 0.884 123.717 122.820 0.021 0.000 2.546 10 A HA -0.016 4.305 4.320 0.001 0.000 0.243 10 A C 0.208 177.798 177.584 0.010 0.000 1.063 10 A CA 0.121 52.163 52.037 0.009 0.000 0.757 10 A CB -0.057 18.956 19.000 0.022 0.000 0.991 10 A HN 0.886 nan 8.150 nan 0.000 0.503 11 E N 0.578 120.768 120.200 -0.015 0.000 2.431 11 E HA 0.190 4.541 4.350 0.001 0.000 0.200 11 E C 0.097 176.684 176.600 -0.022 0.000 0.995 11 E CA 0.727 57.117 56.400 -0.018 0.000 0.915 11 E CB 0.491 30.172 29.700 -0.032 0.000 0.930 11 E HN 0.718 nan 8.360 nan 0.000 0.496 12 V N -1.414 118.472 119.914 -0.046 0.000 3.147 12 V HA 0.508 4.628 4.120 0.001 0.000 0.306 12 V C -1.429 174.615 176.094 -0.083 0.000 1.209 12 V CA -1.371 60.895 62.300 -0.057 0.000 1.023 12 V CB 2.090 33.864 31.823 -0.081 0.000 1.059 12 V HN -0.138 nan 8.190 nan 0.000 0.435 13 N N 2.074 120.734 118.700 -0.067 0.000 2.424 13 N HA 0.680 5.421 4.740 0.001 0.000 0.271 13 N C -0.950 174.471 175.510 -0.149 0.000 0.985 13 N CA -0.252 52.743 53.050 -0.091 0.000 0.921 13 N CB 1.594 40.077 38.487 -0.007 0.000 1.149 13 N HN 0.801 nan 8.380 nan 0.000 0.492 14 I N 0.835 121.257 120.570 -0.247 0.000 2.330 14 I HA 0.369 4.540 4.170 0.001 0.000 0.289 14 I C 1.043 177.100 176.117 -0.101 0.000 1.001 14 I CA -0.935 60.245 61.300 -0.201 0.000 1.193 14 I CB 1.523 39.314 38.000 -0.349 0.000 1.345 14 I HN 0.355 nan 8.210 nan 0.000 0.461 15 G N 7.302 116.057 108.800 -0.074 0.000 2.390 15 G HA2 0.441 4.402 3.960 0.001 0.000 0.270 15 G HA3 0.441 4.402 3.960 0.001 0.000 0.270 15 G C -0.129 174.762 174.900 -0.015 0.000 1.211 15 G CA -0.596 44.459 45.100 -0.074 0.000 0.842 15 G HN 0.370 nan 8.290 nan 0.000 0.519 16 M N 3.089 122.687 119.600 -0.004 0.000 2.111 16 M HA 0.264 4.745 4.480 0.001 0.000 0.351 16 M C 0.037 176.296 176.300 -0.068 0.000 1.214 16 M CA -0.720 54.589 55.300 0.015 0.000 1.120 16 M CB 0.328 32.951 32.600 0.037 0.000 1.443 16 M HN 0.369 nan 8.290 nan 0.000 0.429 17 V N 0.714 120.573 119.914 -0.091 0.000 2.864 17 V HA 1.153 5.274 4.120 0.001 0.000 0.314 17 V C 0.110 176.205 176.094 0.001 0.000 1.073 17 V CA -0.360 61.803 62.300 -0.228 0.000 0.956 17 V CB 1.703 33.264 31.823 -0.436 0.000 1.023 17 V HN 0.965 nan 8.190 nan 0.000 0.435 18 G N 0.544 109.477 108.800 0.222 0.000 2.352 18 G HA2 0.191 4.152 3.960 0.001 0.000 0.283 18 G HA3 0.191 4.152 3.960 0.001 0.000 0.283 18 G C -1.252 173.839 174.900 0.317 0.000 1.308 18 G CA -0.449 44.867 45.100 0.359 0.000 0.892 18 G HN 1.384 nan 8.290 nan 0.000 0.504 19 H N 0.149 119.173 119.070 -0.076 0.000 2.897 19 H HA 0.227 4.784 4.556 0.001 0.000 0.347 19 H C 1.830 177.116 175.328 -0.070 0.000 1.068 19 H CA 0.952 56.843 56.048 -0.262 0.000 1.426 19 H CB 1.505 30.753 29.762 -0.858 0.000 1.410 19 H HN 0.328 nan 8.280 nan 0.000 0.597 20 V N 4.330 124.315 119.914 0.119 0.000 2.660 20 V HA -0.220 3.901 4.120 0.001 0.000 0.257 20 V C 1.207 177.469 176.094 0.279 0.000 1.088 20 V CA 2.463 64.881 62.300 0.197 0.000 1.106 20 V CB -0.093 31.778 31.823 0.079 0.000 0.686 20 V HN 0.732 nan 8.190 nan 0.000 0.481 21 D N -2.657 118.014 120.400 0.452 0.000 2.417 21 D HA 0.063 4.704 4.640 0.001 0.000 0.207 21 D C 1.612 177.998 176.300 0.144 0.000 1.075 21 D CA 0.074 54.165 54.000 0.152 0.000 0.851 21 D CB -0.045 40.757 40.800 0.002 0.000 0.976 21 D HN 0.585 nan 8.370 nan 0.000 0.505 22 H N 0.124 119.201 119.070 0.011 0.000 2.560 22 H HA 0.040 4.597 4.556 0.001 0.000 0.283 22 H C 1.359 176.690 175.328 0.006 0.000 1.028 22 H CA 0.688 56.728 56.048 -0.013 0.000 1.221 22 H CB 0.542 30.324 29.762 0.033 0.000 1.363 22 H HN 0.258 nan 8.280 nan 0.000 0.594 23 G N 0.761 109.641 108.800 0.133 0.000 2.227 23 G HA2 -0.256 3.704 3.960 0.001 0.000 0.168 23 G HA3 -0.256 3.704 3.960 0.001 0.000 0.168 23 G C 1.256 176.183 174.900 0.045 0.000 1.006 23 G CA 0.195 45.332 45.100 0.061 0.000 0.684 23 G HN 0.451 nan 8.290 nan 0.000 0.489 24 K N -0.066 120.376 120.400 0.070 0.000 2.044 24 K HA -0.105 4.216 4.320 0.001 0.000 0.210 24 K C 2.075 178.675 176.600 0.000 0.000 1.049 24 K CA 2.039 58.348 56.287 0.037 0.000 0.927 24 K CB -0.817 31.716 32.500 0.055 0.000 0.713 24 K HN 0.196 nan 8.250 nan 0.000 0.443 25 T N 0.951 115.514 114.554 0.014 0.000 2.746 25 T HA -0.109 4.242 4.350 0.001 0.000 0.267 25 T C 1.949 176.633 174.700 -0.026 0.000 1.039 25 T CA 1.953 64.051 62.100 -0.002 0.000 1.142 25 T CB -0.427 68.451 68.868 0.016 0.000 0.866 25 T HN 0.407 nan 8.240 nan 0.000 0.444 26 T N 2.031 116.571 114.554 -0.024 0.000 2.812 26 T HA 0.035 4.386 4.350 0.001 0.000 0.264 26 T C 1.874 176.535 174.700 -0.064 0.000 1.042 26 T CA 0.603 62.679 62.100 -0.041 0.000 1.140 26 T CB -0.367 68.478 68.868 -0.039 0.000 0.870 26 T HN 0.101 nan 8.240 nan 0.000 0.445 27 L N 1.166 122.347 121.223 -0.069 0.000 2.046 27 L HA -0.072 4.269 4.340 0.001 0.000 0.208 27 L C 2.489 179.251 176.870 -0.179 0.000 1.077 27 L CA 1.829 56.609 54.840 -0.101 0.000 0.747 27 L CB -1.179 40.831 42.059 -0.081 0.000 0.896 27 L HN 0.179 nan 8.230 nan 0.000 0.432 28 T N -0.398 114.038 114.554 -0.197 0.000 2.652 28 T HA -0.224 4.127 4.350 0.001 0.000 0.267 28 T C 1.906 176.491 174.700 -0.191 0.000 1.039 28 T CA 1.845 63.770 62.100 -0.291 0.000 1.153 28 T CB -0.198 68.562 68.868 -0.181 0.000 0.863 28 T HN 0.318 nan 8.240 nan 0.000 0.428 29 K N 0.966 121.304 120.400 -0.104 0.000 2.063 29 K HA -0.029 4.292 4.320 0.001 0.000 0.208 29 K C 2.652 179.210 176.600 -0.070 0.000 1.048 29 K CA 1.235 57.484 56.287 -0.063 0.000 0.928 29 K CB -0.318 32.156 32.500 -0.043 0.000 0.713 29 K HN 0.298 nan 8.250 nan 0.000 0.442 30 A N 1.172 123.942 122.820 -0.083 0.000 1.933 30 A HA -0.119 4.202 4.320 0.001 0.000 0.218 30 A C 2.028 179.570 177.584 -0.069 0.000 1.175 30 A CA 1.258 53.251 52.037 -0.074 0.000 0.628 30 A CB -0.458 18.500 19.000 -0.071 0.000 0.814 30 A HN 0.172 nan 8.150 nan 0.000 0.444 31 L N -0.593 120.571 121.223 -0.098 0.000 2.270 31 L HA -0.044 4.297 4.340 0.001 0.000 0.210 31 L C 2.593 179.495 176.870 0.054 0.000 1.104 31 L CA 1.553 56.361 54.840 -0.054 0.000 0.804 31 L CB -0.346 41.596 42.059 -0.196 0.000 0.937 31 L HN 0.643 nan 8.230 nan 0.000 0.450 32 T N -5.026 109.540 114.554 0.019 0.000 2.990 32 T HA 0.097 4.448 4.350 0.001 0.000 0.249 32 T C 1.970 176.716 174.700 0.076 0.000 1.039 32 T CA 0.503 62.694 62.100 0.151 0.000 1.036 32 T CB 0.007 68.957 68.868 0.137 0.000 0.994 32 T HN 0.236 nan 8.240 nan 0.000 0.489 33 G N 1.655 110.446 108.800 -0.016 0.000 2.606 33 G HA2 -0.256 3.705 3.960 0.001 0.000 0.221 33 G HA3 -0.256 3.705 3.960 0.001 0.000 0.221 33 G C 1.474 176.304 174.900 -0.117 0.000 1.152 33 G CA 1.231 46.298 45.100 -0.053 0.000 0.765 33 G HN 0.506 nan 8.290 nan 0.000 0.595 34 V N -0.561 119.187 119.914 -0.277 0.000 3.510 34 V HA 0.196 4.317 4.120 0.001 0.000 0.270 34 V C 0.589 176.284 176.094 -0.665 0.000 1.201 34 V CA 0.429 62.416 62.300 -0.521 0.000 1.166 34 V CB -0.424 30.952 31.823 -0.745 0.000 0.825 34 V HN 0.560 nan 8.190 nan 0.000 0.484 35 W N -0.528 120.800 121.300 0.046 0.000 1.903 35 W HA 0.395 5.056 4.660 0.002 0.000 0.349 35 W C 0.388 176.938 176.519 0.051 0.000 0.814 35 W CA -0.551 56.829 57.345 0.058 0.000 2.728 35 W CB 0.620 30.130 29.460 0.084 0.000 1.621 35 W HN -0.089 nan 8.180 nan 0.000 0.644 36 T N 1.029 115.677 114.554 0.157 0.000 2.794 36 T HA 0.333 4.684 4.350 0.001 0.000 0.280 36 T C -0.777 173.973 174.700 0.084 0.000 0.987 36 T CA -0.082 62.085 62.100 0.112 0.000 0.993 36 T CB 1.868 70.772 68.868 0.060 0.000 0.939 36 T HN -0.202 nan 8.240 nan 0.000 0.449 37 D N 0.591 121.038 120.400 0.077 0.000 2.533 37 D HA 0.531 5.172 4.640 0.001 0.000 0.247 37 D C 0.279 176.601 176.300 0.036 0.000 1.056 37 D CA -0.294 53.738 54.000 0.054 0.000 1.054 37 D CB 1.542 42.375 40.800 0.054 0.000 1.400 37 D HN 0.341 nan 8.370 nan 0.000 0.533 44 R N 0.396 120.959 120.500 0.105 0.000 3.712 44 R HA 0.661 5.002 4.340 0.001 0.000 0.250 44 R C -0.405 175.940 176.300 0.076 0.000 1.123 44 R CA -0.489 55.670 56.100 0.097 0.000 0.904 44 R CB 1.349 31.723 30.300 0.123 0.000 1.585 44 R HN 0.590 nan 8.270 nan 0.000 0.418 45 R N -0.003 120.538 120.500 0.070 0.000 2.433 45 R HA 0.190 4.531 4.340 0.001 0.000 0.322 45 R C 0.505 176.832 176.300 0.045 0.000 0.808 45 R CA 0.528 56.658 56.100 0.050 0.000 1.046 45 R CB -0.278 30.045 30.300 0.038 0.000 1.740 45 R HN 0.879 nan 8.270 nan 0.000 0.490 46 G N 2.033 110.870 108.800 0.062 0.000 2.606 46 G HA2 -0.327 3.633 3.960 0.001 0.000 0.285 46 G HA3 -0.327 3.633 3.960 0.001 0.000 0.285 46 G C 0.474 175.376 174.900 0.002 0.000 1.311 46 G CA 0.469 45.596 45.100 0.044 0.000 0.922 46 G HN 0.291 nan 8.290 nan 0.000 0.559 47 I N -0.631 119.923 120.570 -0.027 0.000 4.197 47 I HA 0.043 4.213 4.170 0.001 0.000 0.307 47 I C 2.739 178.830 176.117 -0.044 0.000 1.236 47 I CA 1.648 62.921 61.300 -0.045 0.000 1.321 47 I CB -0.035 37.916 38.000 -0.083 0.000 1.309 47 I HN 0.832 nan 8.210 nan 0.000 0.450 48 T N 0.941 115.466 114.554 -0.048 0.000 2.755 48 T HA 0.166 4.517 4.350 0.001 0.000 0.251 48 T C 0.951 175.626 174.700 -0.042 0.000 1.044 48 T CA 0.403 62.469 62.100 -0.057 0.000 1.154 48 T CB -0.527 68.303 68.868 -0.063 0.000 0.866 48 T HN 0.295 nan 8.240 nan 0.000 0.416 49 I N -0.800 119.758 120.570 -0.020 0.000 2.460 49 I HA 0.572 4.743 4.170 0.001 0.000 0.298 49 I C 0.104 176.230 176.117 0.016 0.000 0.989 49 I CA -1.388 59.908 61.300 -0.006 0.000 1.173 49 I CB 1.827 39.829 38.000 0.004 0.000 1.338 49 I HN -0.206 nan 8.210 nan 0.000 0.456 50 K N 4.921 125.331 120.400 0.016 0.000 2.551 50 K HA 0.342 4.662 4.320 0.001 0.000 0.204 50 K C 0.306 176.932 176.600 0.043 0.000 1.033 50 K CA -0.169 56.136 56.287 0.030 0.000 1.187 50 K CB -0.497 32.018 32.500 0.025 0.000 0.900 50 K HN 0.745 nan 8.250 nan 0.000 0.499 51 I N 1.147 121.748 120.570 0.053 0.000 2.872 51 I HA -0.029 4.141 4.170 0.001 0.000 0.291 51 I C 0.113 176.301 176.117 0.118 0.000 1.216 51 I CA 0.453 61.784 61.300 0.053 0.000 1.424 51 I CB 0.541 38.590 38.000 0.082 0.000 1.351 51 I HN 0.203 nan 8.210 nan 0.000 0.592 52 G N 6.159 114.989 108.800 0.051 0.000 2.524 52 G HA2 0.617 4.578 3.960 0.001 0.000 0.310 52 G HA3 0.617 4.578 3.960 0.001 0.000 0.310 52 G C -1.656 173.280 174.900 0.061 0.000 1.279 52 G CA -0.455 44.727 45.100 0.137 0.000 0.974 52 G HN 0.436 nan 8.290 nan 0.000 0.484 53 F N 1.222 121.211 119.950 0.064 0.000 2.427 53 F HA 0.649 5.177 4.527 0.001 0.000 0.348 53 F C 0.505 176.364 175.800 0.098 0.000 1.125 53 F CA -0.825 57.220 58.000 0.075 0.000 0.989 53 F CB 2.396 41.429 39.000 0.054 0.000 1.165 53 F HN 0.602 nan 8.300 nan 0.000 0.442 54 A N 3.252 126.214 122.820 0.236 0.000 2.311 54 A HA 0.626 4.947 4.320 0.001 0.000 0.306 54 A C -0.806 176.961 177.584 0.306 0.000 1.189 54 A CA -0.719 51.463 52.037 0.243 0.000 0.791 54 A CB 0.495 19.608 19.000 0.190 0.000 1.172 54 A HN 0.596 nan 8.150 nan 0.000 0.481 55 D N 0.952 121.510 120.400 0.262 0.000 2.354 55 D HA 0.679 5.320 4.640 0.001 0.000 0.247 55 D C 0.102 176.576 176.300 0.290 0.000 1.138 55 D CA 0.887 55.017 54.000 0.217 0.000 0.958 55 D CB 1.426 42.300 40.800 0.124 0.000 1.144 55 D HN 0.872 nan 8.370 nan 0.000 0.458 56 A N 1.064 123.980 122.820 0.159 0.000 2.512 56 A HA 0.322 4.643 4.320 0.001 0.000 0.294 56 A C -1.035 176.452 177.584 -0.161 0.000 1.054 56 A CA -0.695 51.452 52.037 0.182 0.000 0.756 56 A CB 0.905 20.236 19.000 0.551 0.000 1.293 56 A HN 0.451 nan 8.150 nan 0.000 0.395 57 E N 2.241 122.074 120.200 -0.612 0.000 2.105 57 E HA 0.320 4.671 4.350 0.001 0.000 0.285 57 E C -0.546 175.975 176.600 -0.132 0.000 1.055 57 E CA -0.195 55.912 56.400 -0.489 0.000 0.843 57 E CB 0.902 30.100 29.700 -0.837 0.000 1.067 57 E HN 0.587 nan 8.360 nan 0.000 0.398 58 I N 4.993 125.465 120.570 -0.163 0.000 2.517 58 I HA 0.070 4.241 4.170 0.001 0.000 0.285 58 I C 0.536 176.586 176.117 -0.112 0.000 1.106 58 I CA 0.395 61.681 61.300 -0.024 0.000 1.402 58 I CB 0.132 38.138 38.000 0.010 0.000 1.399 58 I HN 0.320 nan 8.210 nan 0.000 0.535 59 R N 6.150 126.648 120.500 -0.005 0.000 2.854 59 R HA 0.618 4.959 4.340 0.001 0.000 0.271 59 R C -0.571 175.580 176.300 -0.249 0.000 0.994 59 R CA -1.074 54.971 56.100 -0.091 0.000 0.945 59 R CB 2.356 32.678 30.300 0.037 0.000 1.194 59 R HN 0.489 nan 8.270 nan 0.000 0.476 60 R N 1.448 121.733 120.500 -0.360 0.000 2.409 60 R HA 0.206 4.547 4.340 0.001 0.000 0.313 60 R C -0.871 175.288 176.300 -0.235 0.000 0.953 60 R CA -0.420 55.336 56.100 -0.573 0.000 0.849 60 R CB 1.459 31.307 30.300 -0.754 0.000 1.171 60 R HN 0.763 nan 8.270 nan 0.000 0.458 61 C N 4.689 123.902 119.300 -0.145 0.000 2.657 61 C HA 0.045 4.505 4.460 0.001 0.000 0.404 61 C C 1.936 176.892 174.990 -0.057 0.000 1.369 61 C CA 0.140 59.138 59.018 -0.034 0.000 1.665 61 C CB -0.527 27.235 27.740 0.038 0.000 2.453 61 C HN 0.959 nan 8.230 nan 0.000 0.599 62 S N 4.403 120.084 115.700 -0.030 0.000 2.383 62 S HA -0.222 4.249 4.470 0.001 0.000 0.229 62 S C 1.649 176.207 174.600 -0.070 0.000 1.030 62 S CA 1.955 60.133 58.200 -0.037 0.000 1.002 62 S CB -0.494 62.706 63.200 -0.001 0.000 0.829 62 S HN 0.918 nan 8.310 nan 0.000 0.467 63 N N 1.261 119.890 118.700 -0.120 0.000 2.148 63 N HA -0.059 4.681 4.740 0.001 0.000 0.186 63 N C 1.899 177.318 175.510 -0.153 0.000 1.031 63 N CA 1.674 54.588 53.050 -0.227 0.000 0.848 63 N CB -0.472 37.651 38.487 -0.605 0.000 1.005 63 N HN 0.715 nan 8.380 nan 0.000 0.427 64 C N -1.954 117.282 119.300 -0.106 0.000 2.799 64 C HA 0.639 5.100 4.460 0.001 0.000 0.267 64 C C 1.621 176.573 174.990 -0.063 0.000 1.257 64 C CA 0.042 59.013 59.018 -0.078 0.000 1.702 64 C CB -0.607 27.094 27.740 -0.066 0.000 1.934 64 C HN 0.519 nan 8.230 nan 0.000 0.594 65 G N 1.258 110.025 108.800 -0.055 0.000 2.168 65 G HA2 -0.222 3.739 3.960 0.001 0.000 0.263 65 G HA3 -0.222 3.739 3.960 0.001 0.000 0.263 65 G C 0.142 175.040 174.900 -0.004 0.000 0.977 65 G CA 0.309 45.387 45.100 -0.037 0.000 0.659 65 G HN 0.745 nan 8.290 nan 0.000 0.533 66 R N -0.973 119.515 120.500 -0.019 0.000 2.532 66 R HA 0.577 4.918 4.340 0.001 0.000 0.272 66 R C -0.433 175.921 176.300 0.090 0.000 1.032 66 R CA -0.586 55.546 56.100 0.053 0.000 1.089 66 R CB 0.684 30.911 30.300 -0.122 0.000 1.098 66 R HN 0.176 nan 8.270 nan 0.000 0.526 67 Y N -0.061 120.275 120.300 0.060 0.000 2.376 67 Y HA 0.278 4.829 4.550 0.001 0.000 0.325 67 Y C 0.847 176.843 175.900 0.160 0.000 1.199 67 Y CA -0.008 58.148 58.100 0.094 0.000 1.206 67 Y CB 1.760 40.259 38.460 0.064 0.000 1.229 67 Y HN 0.744 nan 8.280 nan 0.000 0.480 68 S N -0.993 114.871 115.700 0.273 0.000 2.703 68 S HA 0.296 4.766 4.470 0.001 0.000 0.273 68 S C -0.317 174.416 174.600 0.221 0.000 1.178 68 S CA -0.443 57.898 58.200 0.235 0.000 0.838 68 S CB 1.475 64.793 63.200 0.197 0.000 1.178 68 S HN 0.509 nan 8.310 nan 0.000 0.494 69 T N 0.709 115.395 114.554 0.220 0.000 3.174 69 T HA 0.472 4.823 4.350 0.001 0.000 0.269 69 T C 0.041 174.961 174.700 0.367 0.000 1.017 69 T CA 0.402 62.698 62.100 0.327 0.000 0.899 69 T CB -0.841 68.210 68.868 0.305 0.000 1.077 69 T HN 0.941 nan 8.240 nan 0.000 0.552 70 S N 0.297 116.132 115.700 0.224 0.000 2.536 70 S HA 0.605 5.075 4.470 0.001 0.000 0.298 70 S C -2.185 172.513 174.600 0.163 0.000 1.083 70 S CA -1.434 56.840 58.200 0.123 0.000 0.995 70 S CB 2.036 65.232 63.200 -0.008 0.000 1.058 70 S HN -0.065 nan 8.310 nan 0.000 0.488 71 P HA 0.083 nan 4.420 nan 0.000 0.215 71 P C -0.205 177.149 177.300 0.089 0.000 1.157 71 P CA 1.146 64.332 63.100 0.143 0.000 0.868 71 P CB 0.050 31.781 31.700 0.052 0.000 0.788 72 I N -1.187 119.404 120.570 0.035 0.000 2.354 72 I HA 0.149 4.320 4.170 0.001 0.000 0.292 72 I C 0.332 176.466 176.117 0.029 0.000 0.989 72 I CA -1.238 60.080 61.300 0.031 0.000 1.188 72 I CB 1.311 39.309 38.000 -0.003 0.000 1.342 72 I HN -0.087 nan 8.210 nan 0.000 0.457 73 C N 9.098 128.443 119.300 0.075 0.000 2.419 73 C HA 0.019 4.480 4.460 0.001 0.000 0.398 73 C C -0.790 174.187 174.990 -0.022 0.000 1.498 73 C CA -0.805 58.275 59.018 0.104 0.000 1.494 73 C CB -0.107 27.755 27.740 0.202 0.000 2.485 73 C HN 0.640 nan 8.230 nan 0.000 0.608 74 P HA -0.096 nan 4.420 nan 0.000 0.218 74 P C 0.255 177.266 177.300 -0.482 0.000 1.148 74 P CA 1.836 64.631 63.100 -0.508 0.000 0.822 74 P CB -0.005 31.162 31.700 -0.889 0.000 0.784 75 Y N -0.697 119.627 120.300 0.039 0.000 2.304 75 Y HA -0.032 4.519 4.550 0.001 0.000 0.265 75 Y C 2.810 178.741 175.900 0.052 0.000 1.074 75 Y CA 0.689 58.812 58.100 0.039 0.000 1.102 75 Y CB -1.970 36.511 38.460 0.035 0.000 1.037 75 Y HN -0.008 nan 8.280 nan 0.000 0.484 76 C N -0.059 119.414 119.300 0.290 0.000 2.425 76 C HA 0.340 4.801 4.460 0.001 0.000 0.277 76 C C 2.289 177.416 174.990 0.228 0.000 1.280 76 C CA 0.556 59.709 59.018 0.224 0.000 1.744 76 C CB -1.130 26.727 27.740 0.195 0.000 1.989 76 C HN 0.997 nan 8.230 nan 0.000 0.491 77 G N -0.657 108.264 108.800 0.202 0.000 2.184 77 G HA2 -0.120 3.841 3.960 0.001 0.000 0.206 77 G HA3 -0.120 3.841 3.960 0.001 0.000 0.206 77 G C -0.177 174.768 174.900 0.076 0.000 0.995 77 G CA 0.295 45.456 45.100 0.101 0.000 0.651 77 G HN 0.753 nan 8.290 nan 0.000 0.511 78 H N 0.443 119.538 119.070 0.040 0.000 2.581 78 H HA 0.587 5.144 4.556 0.001 0.000 0.369 78 H C 0.623 175.972 175.328 0.035 0.000 1.351 78 H CA 0.116 56.184 56.048 0.033 0.000 1.434 78 H CB 0.414 30.195 29.762 0.032 0.000 1.558 78 H HN 0.338 nan 8.280 nan 0.000 0.608 79 E N 0.341 120.637 120.200 0.159 0.000 2.338 79 E HA 0.147 4.498 4.350 0.001 0.000 0.272 79 E C -0.315 176.349 176.600 0.106 0.000 1.029 79 E CA -0.436 56.028 56.400 0.106 0.000 0.872 79 E CB 0.551 30.301 29.700 0.083 0.000 1.015 79 E HN 0.653 nan 8.360 nan 0.000 0.417 80 T N 0.727 115.338 114.554 0.095 0.000 2.927 80 T HA 0.396 4.747 4.350 0.001 0.000 0.281 80 T C -0.017 174.726 174.700 0.071 0.000 0.998 80 T CA -1.006 61.134 62.100 0.067 0.000 1.019 80 T CB 1.261 70.170 68.868 0.069 0.000 1.061 80 T HN 0.328 nan 8.240 nan 0.000 0.518 81 E N 0.128 120.345 120.200 0.027 0.000 2.202 81 E HA 0.390 4.740 4.350 0.001 0.000 0.272 81 E C -1.177 175.460 176.600 0.062 0.000 0.951 81 E CA -0.826 55.608 56.400 0.056 0.000 0.813 81 E CB 1.514 31.228 29.700 0.024 0.000 1.151 81 E HN 0.594 nan 8.360 nan 0.000 0.398 82 F N 3.504 123.448 119.950 -0.010 0.000 2.506 82 F HA 0.107 4.634 4.527 0.001 0.000 0.371 82 F C 0.485 176.267 175.800 -0.030 0.000 1.078 82 F CA 0.317 58.302 58.000 -0.026 0.000 1.195 82 F CB 0.263 39.239 39.000 -0.040 0.000 1.099 82 F HN 0.450 nan 8.300 nan 0.000 0.548 83 I N 4.164 124.357 120.570 -0.628 0.000 3.718 83 I HA 0.242 4.413 4.170 0.001 0.000 0.297 83 I C 0.542 176.333 176.117 -0.542 0.000 1.220 83 I CA 0.000 61.083 61.300 -0.362 0.000 1.381 83 I CB 0.245 38.145 38.000 -0.167 0.000 1.238 83 I HN 0.548 nan 8.210 nan 0.000 0.448 84 R N 0.606 120.470 120.500 -1.061 0.000 2.828 84 R HA 0.394 4.734 4.340 0.001 0.000 0.280 84 R C -1.531 174.369 176.300 -0.667 0.000 1.020 84 R CA -0.712 54.989 56.100 -0.664 0.000 0.855 84 R CB 2.022 32.175 30.300 -0.246 0.000 1.278 84 R HN -0.030 nan 8.270 nan 0.000 0.495 85 R N 1.861 122.240 120.500 -0.203 0.000 2.561 85 R HA 0.630 4.971 4.340 0.001 0.000 0.297 85 R C -1.182 175.058 176.300 -0.100 0.000 0.969 85 R CA -0.564 55.465 56.100 -0.119 0.000 0.879 85 R CB 1.883 32.220 30.300 0.062 0.000 1.178 85 R HN 0.448 nan 8.270 nan 0.000 0.445 86 V N -0.282 119.556 119.914 -0.126 0.000 3.158 86 V HA 0.781 4.902 4.120 0.001 0.000 0.311 86 V C -1.018 174.984 176.094 -0.153 0.000 1.181 86 V CA -0.783 61.413 62.300 -0.173 0.000 1.054 86 V CB 2.070 33.711 31.823 -0.303 0.000 1.085 86 V HN 0.676 nan 8.190 nan 0.000 0.446 87 S N 0.656 116.234 115.700 -0.203 0.000 2.672 87 S HA 0.771 5.242 4.470 0.001 0.000 0.291 87 S C -1.220 173.256 174.600 -0.208 0.000 1.145 87 S CA -0.416 57.745 58.200 -0.065 0.000 1.013 87 S CB 0.495 63.769 63.200 0.122 0.000 1.017 87 S HN 0.569 nan 8.310 nan 0.000 0.487 88 F N 3.781 123.720 119.950 -0.019 0.000 2.375 88 F HA 0.544 5.072 4.527 0.002 0.000 0.333 88 F C 0.518 176.195 175.800 -0.205 0.000 1.104 88 F CA -0.745 57.206 58.000 -0.081 0.000 1.149 88 F CB 0.838 39.816 39.000 -0.036 0.000 1.190 88 F HN 0.376 nan 8.300 nan 0.000 0.533 89 I N 3.391 123.893 120.570 -0.114 0.000 2.354 89 I HA 0.227 4.398 4.170 0.001 0.000 0.286 89 I C -0.984 175.044 176.117 -0.148 0.000 1.007 89 I CA -0.665 60.429 61.300 -0.343 0.000 1.167 89 I CB 0.899 38.613 38.000 -0.477 0.000 1.320 89 I HN 0.537 nan 8.210 nan 0.000 0.458 90 D N 4.471 124.807 120.400 -0.107 0.000 2.433 90 D HA 0.558 5.199 4.640 0.001 0.000 0.236 90 D C -0.828 175.451 176.300 -0.036 0.000 1.026 90 D CA -0.813 53.160 54.000 -0.047 0.000 0.884 90 D CB 2.303 43.096 40.800 -0.011 0.000 1.384 90 D HN 0.268 nan 8.370 nan 0.000 0.477 91 S N 1.035 116.724 115.700 -0.018 0.000 2.545 91 S HA 0.403 4.874 4.470 0.001 0.000 0.259 91 S C -2.994 171.620 174.600 0.024 0.000 1.092 91 S CA -0.899 57.302 58.200 0.001 0.000 1.054 91 S CB 0.852 64.046 63.200 -0.011 0.000 1.146 91 S HN 0.263 nan 8.310 nan 0.000 0.447 92 P HA 0.472 nan 4.420 nan 0.000 0.267 92 P C -0.012 177.317 177.300 0.049 0.000 1.209 92 P CA 0.805 63.932 63.100 0.045 0.000 0.763 92 P CB 0.561 32.285 31.700 0.040 0.000 0.816 93 G N 2.124 110.962 108.800 0.065 0.000 3.152 93 G HA2 -0.139 3.822 3.960 0.001 0.000 0.666 93 G HA3 -0.139 3.822 3.960 0.001 0.000 0.666 93 G C 0.299 175.251 174.900 0.086 0.000 1.205 93 G CA -0.263 44.877 45.100 0.067 0.000 1.178 93 G HN 0.625 nan 8.290 nan 0.000 0.510 94 H N 1.146 120.216 119.070 -0.001 0.000 2.321 94 H HA -0.164 4.392 4.556 0.001 0.000 0.295 94 H C 2.150 177.498 175.328 0.034 0.000 1.102 94 H CA 3.020 59.061 56.048 -0.012 0.000 1.266 94 H CB 0.182 29.863 29.762 -0.133 0.000 1.363 94 H HN 0.681 nan 8.280 nan 0.000 0.492 95 E N -0.281 119.859 120.200 -0.100 0.000 2.017 95 E HA -0.141 4.210 4.350 0.001 0.000 0.193 95 E C 2.431 178.978 176.600 -0.088 0.000 0.997 95 E CA 1.347 57.667 56.400 -0.133 0.000 0.804 95 E CB -0.495 29.203 29.700 -0.004 0.000 0.757 95 E HN 0.565 nan 8.360 nan 0.000 0.448 96 A N 0.995 123.798 122.820 -0.028 0.000 1.927 96 A HA -0.247 4.074 4.320 0.001 0.000 0.220 96 A C 2.285 179.848 177.584 -0.035 0.000 1.185 96 A CA 1.599 53.624 52.037 -0.019 0.000 0.639 96 A CB -0.888 18.114 19.000 0.003 0.000 0.820 96 A HN 0.419 nan 8.150 nan 0.000 0.451 97 L N -1.364 119.838 121.223 -0.035 0.000 2.056 97 L HA -0.163 4.178 4.340 0.001 0.000 0.207 97 L C 2.765 179.596 176.870 -0.064 0.000 1.078 97 L CA 1.279 56.088 54.840 -0.053 0.000 0.749 97 L CB -0.353 41.678 42.059 -0.048 0.000 0.901 97 L HN 0.404 nan 8.230 nan 0.000 0.433 98 M N -0.809 118.750 119.600 -0.069 0.000 2.065 98 M HA -0.203 4.277 4.480 0.001 0.000 0.259 98 M C 2.262 178.521 176.300 -0.070 0.000 1.069 98 M CA 2.016 57.268 55.300 -0.079 0.000 1.110 98 M CB -1.344 31.138 32.600 -0.197 0.000 1.328 98 M HN 0.246 nan 8.290 nan 0.000 0.405 99 T N 0.474 114.989 114.554 -0.065 0.000 2.622 99 T HA -0.147 4.204 4.350 0.001 0.000 0.266 99 T C 1.766 176.435 174.700 -0.052 0.000 1.047 99 T CA 2.262 64.332 62.100 -0.050 0.000 1.159 99 T CB -0.598 68.245 68.868 -0.042 0.000 0.863 99 T HN 0.417 nan 8.240 nan 0.000 0.422 100 T N 2.426 116.951 114.554 -0.048 0.000 2.699 100 T HA -0.095 4.256 4.350 0.001 0.000 0.268 100 T C 2.057 176.724 174.700 -0.055 0.000 1.036 100 T CA 1.225 63.299 62.100 -0.042 0.000 1.147 100 T CB -0.370 68.475 68.868 -0.038 0.000 0.862 100 T HN 0.291 nan 8.240 nan 0.000 0.446 101 M N 0.295 119.852 119.600 -0.072 0.000 2.067 101 M HA -0.008 4.473 4.480 0.001 0.000 0.260 101 M C 2.344 178.588 176.300 -0.094 0.000 1.069 101 M CA 1.620 56.870 55.300 -0.083 0.000 1.117 101 M CB -0.620 31.926 32.600 -0.090 0.000 1.334 101 M HN 0.229 nan 8.290 nan 0.000 0.407 102 L N -0.384 120.775 121.223 -0.107 0.000 2.017 102 L HA -0.182 4.159 4.340 0.001 0.000 0.208 102 L C 2.799 179.602 176.870 -0.112 0.000 1.073 102 L CA 1.283 56.031 54.840 -0.153 0.000 0.745 102 L CB -1.012 40.952 42.059 -0.159 0.000 0.894 102 L HN 0.297 nan 8.230 nan 0.000 0.432 103 A N 0.204 122.980 122.820 -0.072 0.000 1.832 103 A HA -0.036 4.285 4.320 0.001 0.000 0.214 103 A C 1.894 179.450 177.584 -0.046 0.000 1.200 103 A CA 1.527 53.532 52.037 -0.053 0.000 0.610 103 A CB -1.112 17.860 19.000 -0.046 0.000 0.842 103 A HN 0.404 nan 8.150 nan 0.000 0.444 104 G N -1.100 107.678 108.800 -0.037 0.000 4.084 104 G HA2 0.436 4.397 3.960 0.001 0.000 0.293 104 G HA3 0.436 4.397 3.960 0.001 0.000 0.293 104 G C 0.862 175.747 174.900 -0.024 0.000 1.303 104 G CA 0.680 45.769 45.100 -0.019 0.000 1.289 104 G HN 0.689 nan 8.290 nan 0.000 0.609 105 A N 0.808 123.602 122.820 -0.045 0.000 2.076 105 A HA -0.071 4.250 4.320 0.001 0.000 0.220 105 A C 2.582 180.147 177.584 -0.030 0.000 1.160 105 A CA 1.940 53.947 52.037 -0.051 0.000 0.653 105 A CB -0.263 18.694 19.000 -0.071 0.000 0.801 105 A HN 0.903 nan 8.150 nan 0.000 0.455 106 S N -0.633 115.056 115.700 -0.018 0.000 2.547 106 S HA 0.047 4.518 4.470 0.001 0.000 0.235 106 S C 1.539 176.146 174.600 0.012 0.000 0.980 106 S CA 1.065 59.262 58.200 -0.004 0.000 0.941 106 S CB -0.498 62.702 63.200 -0.001 0.000 0.763 106 S HN 0.506 nan 8.310 nan 0.000 0.532 107 L N -0.231 121.004 121.223 0.020 0.000 2.202 107 L HA 0.300 4.641 4.340 0.001 0.000 0.205 107 L C 1.379 178.267 176.870 0.030 0.000 1.083 107 L CA 0.362 55.235 54.840 0.055 0.000 0.790 107 L CB -0.312 41.810 42.059 0.104 0.000 0.942 107 L HN 0.307 nan 8.230 nan 0.000 0.452 108 M N -0.014 119.579 119.600 -0.012 0.000 2.247 108 M HA 0.050 4.530 4.480 0.001 0.000 0.326 108 M C 0.101 176.383 176.300 -0.030 0.000 1.134 108 M CA 0.408 55.685 55.300 -0.038 0.000 1.136 108 M CB 0.904 33.468 32.600 -0.060 0.000 1.454 108 M HN -0.022 nan 8.290 nan 0.000 0.467 109 D N 0.127 120.503 120.400 -0.040 0.000 2.520 109 D HA 0.326 4.967 4.640 0.001 0.000 0.223 109 D C 0.174 176.454 176.300 -0.033 0.000 1.186 109 D CA 0.296 54.277 54.000 -0.033 0.000 0.821 109 D CB 1.545 42.325 40.800 -0.033 0.000 1.072 109 D HN 0.839 nan 8.370 nan 0.000 0.518 110 G N 0.199 108.974 108.800 -0.042 0.000 2.356 110 G HA2 0.559 4.520 3.960 0.001 0.000 0.294 110 G HA3 0.559 4.520 3.960 0.001 0.000 0.294 110 G C -1.895 172.982 174.900 -0.038 0.000 1.423 110 G CA -0.056 45.027 45.100 -0.029 0.000 0.806 110 G HN 0.157 nan 8.290 nan 0.000 0.527 111 A N -0.541 122.265 122.820 -0.022 0.000 2.572 111 A HA 0.828 5.149 4.320 0.001 0.000 0.295 111 A C -1.256 176.333 177.584 0.009 0.000 1.072 111 A CA -0.574 51.452 52.037 -0.018 0.000 0.691 111 A CB 1.378 20.355 19.000 -0.039 0.000 1.291 111 A HN 0.919 nan 8.150 nan 0.000 0.404 112 I N 1.994 122.586 120.570 0.036 0.000 2.382 112 I HA 0.237 4.408 4.170 0.001 0.000 0.285 112 I C -0.924 175.220 176.117 0.046 0.000 1.007 112 I CA -0.682 60.651 61.300 0.054 0.000 1.142 112 I CB 1.567 39.634 38.000 0.112 0.000 1.289 112 I HN 0.533 nan 8.210 nan 0.000 0.453 113 L N 9.232 130.483 121.223 0.046 0.000 2.295 113 L HA 0.327 4.667 4.340 0.001 0.000 0.288 113 L C -0.344 176.588 176.870 0.105 0.000 1.079 113 L CA -0.082 54.806 54.840 0.080 0.000 0.830 113 L CB 0.928 43.044 42.059 0.094 0.000 1.200 113 L HN 0.249 nan 8.230 nan 0.000 0.438 114 V N 7.480 127.467 119.914 0.122 0.000 2.368 114 V HA 0.363 4.484 4.120 0.001 0.000 0.266 114 V C 0.372 176.600 176.094 0.224 0.000 1.045 114 V CA -0.239 62.143 62.300 0.136 0.000 0.899 114 V CB 0.737 32.627 31.823 0.113 0.000 1.006 114 V HN 0.560 nan 8.190 nan 0.000 0.470 115 I N 4.081 124.773 120.570 0.202 0.000 2.406 115 I HA 0.622 4.793 4.170 0.001 0.000 0.290 115 I C 0.561 176.672 176.117 -0.009 0.000 0.999 115 I CA -0.599 60.868 61.300 0.278 0.000 1.124 115 I CB 1.856 39.979 38.000 0.204 0.000 1.289 115 I HN 0.625 nan 8.210 nan 0.000 0.441 116 A N 4.348 126.843 122.820 -0.541 0.000 2.409 116 A HA 0.553 4.874 4.320 0.001 0.000 0.262 116 A C 1.124 178.494 177.584 -0.357 0.000 1.113 116 A CA 0.102 51.764 52.037 -0.624 0.000 0.790 116 A CB 0.712 19.059 19.000 -1.088 0.000 1.046 116 A HN 0.954 nan 8.150 nan 0.000 0.496 117 A N 2.589 125.301 122.820 -0.180 0.000 2.066 117 A HA -0.089 4.232 4.320 0.001 0.000 0.218 117 A C 1.606 179.133 177.584 -0.096 0.000 1.157 117 A CA 1.257 53.237 52.037 -0.094 0.000 0.670 117 A CB -0.425 18.549 19.000 -0.044 0.000 0.804 117 A HN 0.956 nan 8.150 nan 0.000 0.453 118 N N 0.076 118.699 118.700 -0.128 0.000 2.434 118 N HA 0.008 4.749 4.740 0.001 0.000 0.196 118 N C -0.250 175.199 175.510 -0.102 0.000 1.183 118 N CA 0.265 53.257 53.050 -0.097 0.000 0.849 118 N CB 0.107 38.542 38.487 -0.086 0.000 0.992 118 N HN 0.567 nan 8.380 nan 0.000 0.460 119 E N 0.417 120.540 120.200 -0.129 0.000 2.340 119 E HA 0.413 4.764 4.350 0.001 0.000 0.273 119 E C -2.772 173.796 176.600 -0.053 0.000 0.891 119 E CA -2.375 53.975 56.400 -0.084 0.000 0.757 119 E CB 2.145 31.801 29.700 -0.073 0.000 1.231 119 E HN 0.029 nan 8.360 nan 0.000 0.439 120 P HA -0.153 nan 4.420 nan 0.000 0.263 120 P C 0.541 177.817 177.300 -0.040 0.000 1.175 120 P CA 0.008 63.087 63.100 -0.035 0.000 0.761 120 P CB 0.427 32.107 31.700 -0.034 0.000 0.794 121 C N 5.485 124.751 119.300 -0.056 0.000 2.383 121 C HA -0.109 4.352 4.460 0.001 0.000 0.280 121 C C -1.127 173.748 174.990 -0.192 0.000 1.172 121 C CA 1.236 60.205 59.018 -0.082 0.000 1.785 121 C CB -2.124 25.571 27.740 -0.075 0.000 1.959 121 C HN 0.551 nan 8.230 nan 0.000 0.424 122 P HA 0.245 nan 4.420 nan 0.000 0.268 122 P C -0.615 176.494 177.300 -0.317 0.000 1.485 122 P CA 0.413 63.121 63.100 -0.653 0.000 1.102 122 P CB -0.184 30.980 31.700 -0.895 0.000 1.501 123 R N 4.566 124.949 120.500 -0.195 0.000 2.582 123 R HA 0.198 4.538 4.340 0.001 0.000 0.271 123 R C -1.434 174.773 176.300 -0.155 0.000 1.078 123 R CA -2.635 53.402 56.100 -0.104 0.000 1.127 123 R CB -0.821 29.481 30.300 0.002 0.000 1.038 123 R HN 0.182 nan 8.270 nan 0.000 0.500 124 P HA -0.199 nan 4.420 nan 0.000 0.218 124 P C 0.790 177.936 177.300 -0.256 0.000 1.152 124 P CA 1.568 64.570 63.100 -0.163 0.000 0.857 124 P CB 0.299 31.910 31.700 -0.148 0.000 0.787 125 Q N -1.920 117.640 119.800 -0.401 0.000 2.187 125 Q HA -0.045 4.296 4.340 0.001 0.000 0.199 125 Q C 1.902 177.672 176.000 -0.384 0.000 0.957 125 Q CA 1.329 56.730 55.803 -0.671 0.000 0.857 125 Q CB -0.459 27.665 28.738 -1.023 0.000 0.929 125 Q HN 0.261 nan 8.270 nan 0.000 0.453 126 T N 0.721 115.148 114.554 -0.211 0.000 2.867 126 T HA -0.074 4.277 4.350 0.001 0.000 0.268 126 T C 1.629 176.402 174.700 0.122 0.000 1.057 126 T CA 0.850 62.936 62.100 -0.024 0.000 1.136 126 T CB -0.025 68.813 68.868 -0.050 0.000 0.874 126 T HN 0.255 nan 8.240 nan 0.000 0.466 127 R N 1.176 121.698 120.500 0.037 0.000 2.062 127 R HA 0.008 4.349 4.340 0.001 0.000 0.229 127 R C 2.509 178.912 176.300 0.173 0.000 1.128 127 R CA 1.036 57.263 56.100 0.211 0.000 0.960 127 R CB -0.235 30.116 30.300 0.086 0.000 0.855 127 R HN 0.480 nan 8.270 nan 0.000 0.432 128 E N 0.313 120.553 120.200 0.067 0.000 2.097 128 E HA -0.214 4.137 4.350 0.001 0.000 0.196 128 E C 1.950 178.623 176.600 0.122 0.000 1.000 128 E CA 1.277 57.727 56.400 0.082 0.000 0.804 128 E CB -0.202 29.576 29.700 0.130 0.000 0.740 128 E HN 0.478 nan 8.360 nan 0.000 0.454 129 H N 0.812 119.968 119.070 0.144 0.000 2.293 129 H HA -0.041 4.516 4.556 0.001 0.000 0.300 129 H C 2.282 177.645 175.328 0.059 0.000 1.082 129 H CA 0.718 56.814 56.048 0.080 0.000 1.308 129 H CB -0.703 29.114 29.762 0.092 0.000 1.375 129 H HN 0.103 nan 8.280 nan 0.000 0.495 130 L N 0.308 121.677 121.223 0.243 0.000 2.189 130 L HA -0.217 4.124 4.340 0.001 0.000 0.214 130 L C 2.453 179.349 176.870 0.044 0.000 1.097 130 L CA 1.151 56.051 54.840 0.100 0.000 0.764 130 L CB -0.268 41.818 42.059 0.044 0.000 0.900 130 L HN 0.296 nan 8.230 nan 0.000 0.436 131 M N -1.070 118.582 119.600 0.086 0.000 2.132 131 M HA -0.168 4.313 4.480 0.001 0.000 0.263 131 M C 2.204 178.510 176.300 0.009 0.000 1.065 131 M CA 1.889 57.217 55.300 0.047 0.000 1.122 131 M CB -0.054 32.588 32.600 0.070 0.000 1.365 131 M HN 0.281 nan 8.290 nan 0.000 0.411 132 A N 0.497 123.332 122.820 0.025 0.000 1.898 132 A HA -0.087 4.234 4.320 0.001 0.000 0.216 132 A C 2.003 179.554 177.584 -0.056 0.000 1.181 132 A CA 1.202 53.221 52.037 -0.030 0.000 0.620 132 A CB -0.976 18.027 19.000 0.004 0.000 0.819 132 A HN 0.575 nan 8.150 nan 0.000 0.442 133 L N -0.854 120.354 121.223 -0.026 0.000 2.131 133 L HA -0.234 4.107 4.340 0.001 0.000 0.210 133 L C 2.855 179.690 176.870 -0.059 0.000 1.092 133 L CA 1.740 56.552 54.840 -0.046 0.000 0.759 133 L CB -0.360 41.680 42.059 -0.033 0.000 0.903 133 L HN 0.518 nan 8.230 nan 0.000 0.435 134 Q N 0.610 120.377 119.800 -0.055 0.000 2.119 134 Q HA -0.151 4.190 4.340 0.001 0.000 0.201 134 Q C 2.003 177.959 176.000 -0.073 0.000 0.972 134 Q CA 1.632 57.398 55.803 -0.061 0.000 0.847 134 Q CB -0.136 28.571 28.738 -0.053 0.000 0.903 134 Q HN 0.492 nan 8.270 nan 0.000 0.433 135 I N 0.492 121.004 120.570 -0.098 0.000 2.439 135 I HA -0.144 4.027 4.170 0.001 0.000 0.251 135 I C 1.670 177.687 176.117 -0.167 0.000 1.139 135 I CA 0.842 62.050 61.300 -0.152 0.000 1.438 135 I CB -0.154 37.689 38.000 -0.262 0.000 1.085 135 I HN 0.347 nan 8.210 nan 0.000 0.427 136 I N -1.904 118.581 120.570 -0.142 0.000 3.855 136 I HA 0.412 4.583 4.170 0.001 0.000 0.327 136 I C 1.262 177.332 176.117 -0.078 0.000 1.359 136 I CA 0.197 61.425 61.300 -0.120 0.000 1.142 136 I CB -0.328 37.602 38.000 -0.117 0.000 1.041 136 I HN 0.188 nan 8.210 nan 0.000 0.403 137 G N 2.050 110.809 108.800 -0.069 0.000 2.233 137 G HA2 -0.375 3.585 3.960 0.001 0.000 0.270 137 G HA3 -0.375 3.585 3.960 0.001 0.000 0.270 137 G C 0.194 175.068 174.900 -0.043 0.000 1.011 137 G CA 0.713 45.783 45.100 -0.050 0.000 0.762 137 G HN 0.634 nan 8.290 nan 0.000 0.511 138 Q N 0.296 120.068 119.800 -0.048 0.000 2.324 138 Q HA 0.480 4.821 4.340 0.001 0.000 0.257 138 Q C 1.362 177.341 176.000 -0.034 0.000 1.080 138 Q CA 0.244 56.023 55.803 -0.040 0.000 0.907 138 Q CB 0.364 29.074 28.738 -0.046 0.000 1.274 138 Q HN 0.533 nan 8.270 nan 0.000 0.434 139 K N 2.309 122.694 120.400 -0.023 0.000 2.354 139 K HA 0.182 4.503 4.320 0.001 0.000 0.194 139 K C -0.251 176.349 176.600 0.000 0.000 1.038 139 K CA -0.098 56.179 56.287 -0.017 0.000 1.052 139 K CB 0.559 33.052 32.500 -0.012 0.000 0.861 139 K HN 0.369 nan 8.250 nan 0.000 0.535 140 N N 2.270 120.975 118.700 0.008 0.000 2.739 140 N HA 0.199 4.940 4.740 0.001 0.000 0.266 140 N C -0.665 174.859 175.510 0.023 0.000 1.168 140 N CA 0.396 53.468 53.050 0.037 0.000 1.055 140 N CB 0.081 38.589 38.487 0.035 0.000 1.393 140 N HN 0.160 nan 8.380 nan 0.000 0.514 141 I N 1.095 121.668 120.570 0.006 0.000 2.740 141 I HA 0.524 4.694 4.170 0.001 0.000 0.303 141 I C -0.007 176.063 176.117 -0.078 0.000 1.044 141 I CA -0.923 60.362 61.300 -0.025 0.000 1.064 141 I CB 2.005 39.983 38.000 -0.038 0.000 1.249 141 I HN -0.006 nan 8.210 nan 0.000 0.433 142 I N 5.132 125.656 120.570 -0.077 0.000 2.582 142 I HA 0.455 4.626 4.170 0.001 0.000 0.292 142 I C -0.778 175.299 176.117 -0.066 0.000 1.066 142 I CA -0.575 60.639 61.300 -0.144 0.000 1.053 142 I CB 2.474 40.408 38.000 -0.109 0.000 1.241 142 I HN 0.330 nan 8.210 nan 0.000 0.421 143 I N 4.728 125.257 120.570 -0.068 0.000 2.354 143 I HA 0.474 4.645 4.170 0.001 0.000 0.292 143 I C 0.211 176.338 176.117 0.016 0.000 0.989 143 I CA -0.412 60.889 61.300 0.002 0.000 1.188 143 I CB 1.790 39.805 38.000 0.024 0.000 1.342 143 I HN 0.646 nan 8.210 nan 0.000 0.457 144 A N 6.632 129.477 122.820 0.042 0.000 2.511 144 A HA 0.285 4.606 4.320 0.001 0.000 0.340 144 A C -0.092 177.521 177.584 0.050 0.000 1.396 144 A CA -0.473 51.588 52.037 0.040 0.000 0.887 144 A CB 0.294 19.318 19.000 0.040 0.000 1.145 144 A HN 0.758 nan 8.150 nan 0.000 0.497 145 Q N 2.404 122.233 119.800 0.048 0.000 2.300 145 Q HA 0.078 4.419 4.340 0.001 0.000 0.262 145 Q C -0.217 175.792 176.000 0.014 0.000 1.109 145 Q CA -0.028 55.799 55.803 0.039 0.000 0.905 145 Q CB 0.177 28.948 28.738 0.055 0.000 1.280 145 Q HN 0.748 nan 8.270 nan 0.000 0.426 146 N N 2.971 121.668 118.700 -0.004 0.000 2.482 146 N HA 0.200 4.941 4.740 0.001 0.000 0.279 146 N C -1.040 174.446 175.510 -0.040 0.000 1.182 146 N CA -0.180 52.862 53.050 -0.014 0.000 0.969 146 N CB 0.711 39.195 38.487 -0.005 0.000 1.201 146 N HN 0.625 nan 8.380 nan 0.000 0.523 147 K N 0.573 120.960 120.400 -0.023 0.000 3.251 147 K HA -0.179 4.142 4.320 0.001 0.000 0.282 147 K C 0.439 177.034 176.600 -0.007 0.000 1.201 147 K CA 0.205 56.480 56.287 -0.021 0.000 0.827 147 K CB -1.954 30.512 32.500 -0.058 0.000 1.286 147 K HN 0.446 nan 8.250 nan 0.000 0.503 148 I N 2.402 122.977 120.570 0.008 0.000 2.700 148 I HA -0.203 3.968 4.170 0.001 0.000 0.261 148 I C 2.328 178.455 176.117 0.017 0.000 1.219 148 I CA 1.625 62.929 61.300 0.007 0.000 1.463 148 I CB -0.037 37.969 38.000 0.010 0.000 1.092 148 I HN 0.263 nan 8.210 nan 0.000 0.452 149 E N -0.500 119.727 120.200 0.045 0.000 2.512 149 E HA -0.115 4.235 4.350 0.001 0.000 0.195 149 E C 1.208 177.829 176.600 0.035 0.000 1.083 149 E CA 0.617 57.051 56.400 0.056 0.000 0.873 149 E CB -0.063 29.732 29.700 0.158 0.000 0.897 149 E HN 0.345 nan 8.360 nan 0.000 0.514 150 L N 0.491 121.722 121.223 0.014 0.000 2.966 150 L HA 0.169 4.510 4.340 0.001 0.000 0.262 150 L C -0.033 176.831 176.870 -0.010 0.000 1.165 150 L CA -0.068 54.772 54.840 0.000 0.000 0.978 150 L CB 1.372 43.425 42.059 -0.010 0.000 1.337 150 L HN 0.096 nan 8.230 nan 0.000 0.563 151 V N -2.414 117.494 119.914 -0.010 0.000 2.638 151 V HA 0.544 4.664 4.120 0.001 0.000 0.306 151 V C -0.542 175.547 176.094 -0.009 0.000 1.052 151 V CA -1.138 61.155 62.300 -0.012 0.000 0.885 151 V CB 1.567 33.381 31.823 -0.015 0.000 0.999 151 V HN 0.229 nan 8.190 nan 0.000 0.424 152 D N 3.182 123.577 120.400 -0.008 0.000 2.362 152 D HA -0.022 4.619 4.640 0.001 0.000 0.238 152 D C 0.845 177.141 176.300 -0.007 0.000 1.212 152 D CA -0.442 53.553 54.000 -0.008 0.000 0.902 152 D CB 1.264 42.059 40.800 -0.008 0.000 1.180 152 D HN 0.685 nan 8.370 nan 0.000 0.445 153 K N 0.216 120.610 120.400 -0.009 0.000 2.362 153 K HA -0.237 4.084 4.320 0.001 0.000 0.202 153 K C 1.606 178.204 176.600 -0.003 0.000 1.045 153 K CA 1.164 57.445 56.287 -0.010 0.000 0.936 153 K CB 0.019 32.510 32.500 -0.015 0.000 0.747 153 K HN 0.605 nan 8.250 nan 0.000 0.467 154 E N 0.794 120.994 120.200 -0.001 0.000 2.008 154 E HA -0.172 4.179 4.350 0.001 0.000 0.191 154 E C 1.689 178.295 176.600 0.010 0.000 0.986 154 E CA 1.128 57.531 56.400 0.005 0.000 0.807 154 E CB 0.098 29.799 29.700 0.002 0.000 0.766 154 E HN 0.191 nan 8.360 nan 0.000 0.450 155 K N 0.374 120.777 120.400 0.005 0.000 2.152 155 K HA -0.161 4.159 4.320 0.001 0.000 0.206 155 K C 2.081 178.691 176.600 0.016 0.000 1.048 155 K CA 1.118 57.408 56.287 0.006 0.000 0.933 155 K CB -0.181 32.317 32.500 -0.003 0.000 0.721 155 K HN 0.179 nan 8.250 nan 0.000 0.447 156 A N 1.340 124.168 122.820 0.014 0.000 1.865 156 A HA -0.167 4.154 4.320 0.001 0.000 0.217 156 A C 2.106 179.727 177.584 0.061 0.000 1.191 156 A CA 1.387 53.438 52.037 0.024 0.000 0.623 156 A CB -0.726 18.276 19.000 0.004 0.000 0.826 156 A HN 0.192 nan 8.150 nan 0.000 0.444 157 L N -0.937 120.319 121.223 0.055 0.000 2.191 157 L HA -0.170 4.171 4.340 0.001 0.000 0.212 157 L C 2.569 179.522 176.870 0.139 0.000 1.103 157 L CA 1.518 56.421 54.840 0.105 0.000 0.769 157 L CB -0.294 41.802 42.059 0.061 0.000 0.908 157 L HN 0.454 nan 8.230 nan 0.000 0.438 158 E N 0.117 120.364 120.200 0.079 0.000 2.158 158 E HA -0.179 4.172 4.350 0.001 0.000 0.191 158 E C 1.884 178.515 176.600 0.052 0.000 0.982 158 E CA 0.822 57.255 56.400 0.055 0.000 0.823 158 E CB -0.072 29.645 29.700 0.029 0.000 0.766 158 E HN 0.309 nan 8.360 nan 0.000 0.468 159 N N -0.643 118.094 118.700 0.063 0.000 2.135 159 N HA -0.189 4.552 4.740 0.001 0.000 0.186 159 N C 1.842 177.404 175.510 0.087 0.000 1.027 159 N CA 1.157 54.237 53.050 0.051 0.000 0.849 159 N CB -0.366 38.144 38.487 0.038 0.000 1.002 159 N HN 0.222 nan 8.380 nan 0.000 0.425 160 Y N 2.099 122.402 120.300 0.006 0.000 2.040 160 Y HA -0.249 4.302 4.550 0.001 0.000 0.275 160 Y C 2.590 178.504 175.900 0.023 0.000 1.171 160 Y CA 2.233 60.341 58.100 0.013 0.000 1.123 160 Y CB -0.669 37.794 38.460 0.006 0.000 0.963 160 Y HN 0.001 nan 8.280 nan 0.000 0.493 161 R N 0.244 120.684 120.500 -0.100 0.000 2.096 161 R HA -0.238 4.102 4.340 0.001 0.000 0.240 161 R C 2.479 178.693 176.300 -0.142 0.000 1.139 161 R CA 2.301 58.284 56.100 -0.195 0.000 0.952 161 R CB -0.547 29.737 30.300 -0.026 0.000 0.854 161 R HN 0.567 nan 8.270 nan 0.000 0.436 162 Q N -0.009 119.759 119.800 -0.053 0.000 2.045 162 Q HA -0.215 4.126 4.340 0.001 0.000 0.206 162 Q C 2.212 178.218 176.000 0.010 0.000 0.991 162 Q CA 1.894 57.686 55.803 -0.018 0.000 0.851 162 Q CB -0.305 28.427 28.738 -0.010 0.000 0.911 162 Q HN 0.397 nan 8.270 nan 0.000 0.418 163 I N 0.650 121.222 120.570 0.003 0.000 2.194 163 I HA -0.312 3.859 4.170 0.001 0.000 0.246 163 I C 2.454 178.578 176.117 0.011 0.000 1.093 163 I CA 1.005 62.352 61.300 0.080 0.000 1.355 163 I CB -0.319 37.715 38.000 0.058 0.000 1.046 163 I HN 0.124 nan 8.210 nan 0.000 0.413 164 K N 0.861 121.150 120.400 -0.185 0.000 2.063 164 K HA -0.241 4.079 4.320 0.001 0.000 0.208 164 K C 1.937 178.482 176.600 -0.091 0.000 1.048 164 K CA 1.746 57.904 56.287 -0.216 0.000 0.928 164 K CB -0.378 31.882 32.500 -0.400 0.000 0.713 164 K HN 0.500 nan 8.250 nan 0.000 0.442 165 E N -0.622 119.552 120.200 -0.043 0.000 2.208 165 E HA -0.161 4.190 4.350 0.001 0.000 0.193 165 E C 1.864 178.516 176.600 0.086 0.000 0.988 165 E CA 0.559 56.964 56.400 0.009 0.000 0.828 165 E CB -0.198 29.510 29.700 0.013 0.000 0.763 165 E HN 0.181 nan 8.360 nan 0.000 0.478 166 F N 2.301 122.219 119.950 -0.054 0.000 2.163 166 F HA -0.017 4.511 4.527 0.002 0.000 0.297 166 F C 1.930 177.713 175.800 -0.028 0.000 1.094 166 F CA 1.354 59.335 58.000 -0.031 0.000 1.290 166 F CB -0.291 38.697 39.000 -0.020 0.000 1.017 166 F HN 0.144 nan 8.300 nan 0.000 0.483 167 I N -1.294 119.132 120.570 -0.240 0.000 3.059 167 I HA 0.018 4.189 4.170 0.001 0.000 0.270 167 I C 1.068 177.064 176.117 -0.201 0.000 1.238 167 I CA 0.146 61.240 61.300 -0.344 0.000 1.478 167 I CB -0.941 36.923 38.000 -0.226 0.000 1.097 167 I HN -0.093 nan 8.210 nan 0.000 0.455 168 K N 2.690 123.018 120.400 -0.120 0.000 2.511 168 K HA 0.139 4.460 4.320 0.001 0.000 0.280 168 K C 1.117 177.667 176.600 -0.082 0.000 1.008 168 K CA 1.157 57.395 56.287 -0.082 0.000 1.050 168 K CB 0.100 32.569 32.500 -0.050 0.000 0.889 168 K HN 0.524 nan 8.250 nan 0.000 0.484 169 G N 2.435 111.194 108.800 -0.068 0.000 2.160 169 G HA2 -0.270 3.690 3.960 0.001 0.000 0.251 169 G HA3 -0.270 3.690 3.960 0.001 0.000 0.251 169 G C -0.000 174.852 174.900 -0.079 0.000 1.008 169 G CA 0.675 45.740 45.100 -0.059 0.000 0.724 169 G HN 0.917 nan 8.290 nan 0.000 0.514 170 T N -4.439 110.050 114.554 -0.109 0.000 2.864 170 T HA 0.655 5.006 4.350 0.001 0.000 0.289 170 T C 1.390 176.026 174.700 -0.106 0.000 1.082 170 T CA 0.225 62.248 62.100 -0.130 0.000 1.009 170 T CB 1.692 70.424 68.868 -0.226 0.000 1.234 170 T HN 0.918 nan 8.240 nan 0.000 0.526 171 V N -0.373 119.483 119.914 -0.097 0.000 2.867 171 V HA 0.179 4.300 4.120 0.001 0.000 0.260 171 V C 2.295 178.345 176.094 -0.074 0.000 1.099 171 V CA 1.422 63.679 62.300 -0.072 0.000 1.122 171 V CB -1.724 30.062 31.823 -0.062 0.000 0.708 171 V HN 1.025 nan 8.190 nan 0.000 0.490 172 A N -0.431 122.325 122.820 -0.107 0.000 2.577 172 A HA 0.249 4.570 4.320 0.001 0.000 0.280 172 A C 1.853 179.373 177.584 -0.106 0.000 1.331 172 A CA 0.155 52.130 52.037 -0.103 0.000 0.935 172 A CB -0.400 18.526 19.000 -0.122 0.000 1.082 172 A HN 0.519 nan 8.150 nan 0.000 0.525 173 E N 0.503 120.649 120.200 -0.092 0.000 2.150 173 E HA -0.120 4.231 4.350 0.001 0.000 0.193 173 E C 0.425 176.993 176.600 -0.052 0.000 0.985 173 E CA 0.822 57.175 56.400 -0.079 0.000 0.814 173 E CB 0.039 29.701 29.700 -0.064 0.000 0.752 173 E HN 0.547 nan 8.360 nan 0.000 0.466 174 N N 0.152 118.831 118.700 -0.036 0.000 2.380 174 N HA 0.159 4.900 4.740 0.001 0.000 0.255 174 N C -1.103 174.386 175.510 -0.036 0.000 1.158 174 N CA 0.062 53.105 53.050 -0.011 0.000 0.878 174 N CB 1.252 39.753 38.487 0.024 0.000 1.138 174 N HN 0.025 nan 8.380 nan 0.000 0.509 175 A N 1.385 124.155 122.820 -0.083 0.000 2.309 175 A HA 0.602 4.923 4.320 0.001 0.000 0.298 175 A C -2.205 175.266 177.584 -0.189 0.000 1.165 175 A CA -1.161 50.775 52.037 -0.168 0.000 0.821 175 A CB 0.597 19.518 19.000 -0.130 0.000 1.102 175 A HN -0.024 nan 8.150 nan 0.000 0.500 176 P HA 0.333 nan 4.420 nan 0.000 0.272 176 P C -0.810 176.425 177.300 -0.109 0.000 1.240 176 P CA 0.028 62.986 63.100 -0.237 0.000 0.791 176 P CB 0.457 31.904 31.700 -0.421 0.000 0.978 177 I N 1.765 122.335 120.570 -0.001 0.000 2.466 177 I HA 0.336 4.507 4.170 0.001 0.000 0.279 177 I C -0.359 175.777 176.117 0.032 0.000 1.033 177 I CA -0.342 60.999 61.300 0.067 0.000 1.123 177 I CB 0.716 38.862 38.000 0.243 0.000 1.237 177 I HN 0.106 nan 8.210 nan 0.000 0.460 178 I N 7.968 128.541 120.570 0.005 0.000 2.339 178 I HA 0.341 4.512 4.170 0.001 0.000 0.290 178 I C -2.366 173.757 176.117 0.010 0.000 0.994 178 I CA -2.012 59.286 61.300 -0.003 0.000 1.191 178 I CB 1.431 39.425 38.000 -0.010 0.000 1.343 178 I HN 0.203 nan 8.210 nan 0.000 0.458 179 P HA 0.277 nan 4.420 nan 0.000 0.276 179 P C -0.781 176.526 177.300 0.012 0.000 1.253 179 P CA 0.020 63.121 63.100 0.003 0.000 0.766 179 P CB 0.349 32.038 31.700 -0.019 0.000 0.845 180 I N -0.935 119.646 120.570 0.019 0.000 3.095 180 I HA 0.696 4.867 4.170 0.001 0.000 0.310 180 I C -1.006 175.129 176.117 0.031 0.000 1.196 180 I CA -1.033 60.284 61.300 0.029 0.000 0.985 180 I CB 2.675 40.692 38.000 0.029 0.000 1.250 180 I HN 0.066 nan 8.210 nan 0.000 0.446 181 S N 2.700 118.428 115.700 0.047 0.000 2.532 181 S HA 0.632 5.103 4.470 0.001 0.000 0.256 181 S C 0.785 175.392 174.600 0.011 0.000 1.298 181 S CA 0.028 58.260 58.200 0.052 0.000 1.166 181 S CB 0.911 64.200 63.200 0.147 0.000 1.022 181 S HN 0.943 nan 8.310 nan 0.000 0.480 182 A N 4.044 126.852 122.820 -0.019 0.000 2.131 182 A HA -0.020 4.301 4.320 0.001 0.000 0.220 182 A C 1.772 179.307 177.584 -0.081 0.000 1.158 182 A CA 1.262 53.276 52.037 -0.039 0.000 0.665 182 A CB -0.379 18.598 19.000 -0.038 0.000 0.795 182 A HN 0.775 nan 8.150 nan 0.000 0.460 183 L N -1.850 119.285 121.223 -0.148 0.000 2.202 183 L HA 0.068 4.409 4.340 0.001 0.000 0.205 183 L C 1.907 178.556 176.870 -0.369 0.000 1.083 183 L CA 1.684 56.346 54.840 -0.297 0.000 0.790 183 L CB -0.324 41.468 42.059 -0.444 0.000 0.942 183 L HN 0.498 nan 8.230 nan 0.000 0.452 184 H N -0.962 118.104 119.070 -0.006 0.000 2.740 184 H HA 0.401 4.958 4.556 0.001 0.000 0.265 184 H C 1.141 176.473 175.328 0.006 0.000 0.978 184 H CA 0.494 56.541 56.048 -0.002 0.000 1.198 184 H CB 0.304 30.067 29.762 0.002 0.000 1.467 184 H HN 0.310 nan 8.280 nan 0.000 0.511 185 G N 1.576 110.428 108.800 0.086 0.000 2.256 185 G HA2 -0.201 3.760 3.960 0.001 0.000 0.272 185 G HA3 -0.201 3.760 3.960 0.001 0.000 0.272 185 G C 0.226 175.191 174.900 0.108 0.000 1.076 185 G CA 0.237 45.381 45.100 0.073 0.000 0.882 185 G HN 0.642 nan 8.290 nan 0.000 0.497 186 A N 0.391 123.277 122.820 0.109 0.000 2.350 186 A HA 0.649 4.970 4.320 0.001 0.000 0.293 186 A C 1.207 178.837 177.584 0.077 0.000 1.231 186 A CA 0.620 52.714 52.037 0.096 0.000 0.883 186 A CB 0.084 19.133 19.000 0.081 0.000 1.133 186 A HN 1.380 nan 8.150 nan 0.000 0.533 187 N N 1.093 119.843 118.700 0.084 0.000 2.869 187 N HA -0.133 4.608 4.740 0.001 0.000 0.249 187 N C 0.523 176.081 175.510 0.080 0.000 1.104 187 N CA 0.836 53.926 53.050 0.067 0.000 0.760 187 N CB -1.061 37.449 38.487 0.038 0.000 1.108 187 N HN 0.597 nan 8.380 nan 0.000 0.555 188 I N 0.560 121.197 120.570 0.112 0.000 2.617 188 I HA -0.131 4.040 4.170 0.001 0.000 0.256 188 I C 2.213 178.417 176.117 0.145 0.000 1.167 188 I CA 1.295 62.662 61.300 0.112 0.000 1.469 188 I CB -0.632 37.434 38.000 0.111 0.000 1.098 188 I HN 0.305 nan 8.210 nan 0.000 0.436 189 D N 1.253 121.758 120.400 0.175 0.000 2.144 189 D HA -0.127 4.514 4.640 0.001 0.000 0.200 189 D C 1.993 178.361 176.300 0.112 0.000 0.978 189 D CA 1.071 55.183 54.000 0.186 0.000 0.833 189 D CB -0.554 40.329 40.800 0.139 0.000 0.961 189 D HN 0.206 nan 8.370 nan 0.000 0.470 190 V N 0.797 120.752 119.914 0.068 0.000 2.379 190 V HA -0.165 3.956 4.120 0.001 0.000 0.245 190 V C 2.616 178.729 176.094 0.032 0.000 1.044 190 V CA 1.104 63.422 62.300 0.030 0.000 1.036 190 V CB -0.611 31.226 31.823 0.022 0.000 0.664 190 V HN 0.146 nan 8.190 nan 0.000 0.453 191 L N 0.351 121.607 121.223 0.054 0.000 1.961 191 L HA -0.116 4.225 4.340 0.001 0.000 0.210 191 L C 2.417 179.334 176.870 0.079 0.000 1.072 191 L CA 1.995 56.873 54.840 0.062 0.000 0.749 191 L CB -0.780 41.319 42.059 0.068 0.000 0.889 191 L HN 0.112 nan 8.230 nan 0.000 0.432 192 V N 0.229 120.208 119.914 0.107 0.000 2.370 192 V HA -0.357 3.764 4.120 0.001 0.000 0.252 192 V C 2.695 178.809 176.094 0.034 0.000 1.068 192 V CA 2.247 64.629 62.300 0.135 0.000 1.061 192 V CB -0.883 31.065 31.823 0.209 0.000 0.656 192 V HN 0.609 nan 8.190 nan 0.000 0.455 193 K N 1.155 121.498 120.400 -0.096 0.000 2.097 193 K HA -0.059 4.262 4.320 0.001 0.000 0.205 193 K C 2.000 178.485 176.600 -0.192 0.000 1.050 193 K CA 1.702 57.733 56.287 -0.427 0.000 0.938 193 K CB -0.581 31.621 32.500 -0.496 0.000 0.718 193 K HN 0.366 nan 8.250 nan 0.000 0.442 194 A N 0.775 123.593 122.820 -0.004 0.000 2.019 194 A HA -0.046 4.275 4.320 0.001 0.000 0.219 194 A C 2.110 179.831 177.584 0.227 0.000 1.164 194 A CA 1.384 53.539 52.037 0.197 0.000 0.644 194 A CB -0.657 18.456 19.000 0.189 0.000 0.805 194 A HN 0.395 nan 8.150 nan 0.000 0.449 195 I N -0.507 120.126 120.570 0.104 0.000 2.493 195 I HA -0.173 3.998 4.170 0.001 0.000 0.254 195 I C 2.201 178.330 176.117 0.020 0.000 1.160 195 I CA 0.965 62.314 61.300 0.081 0.000 1.445 195 I CB -0.171 37.871 38.000 0.069 0.000 1.086 195 I HN 0.294 nan 8.210 nan 0.000 0.433 196 E N 0.298 120.477 120.200 -0.035 0.000 2.122 196 E HA -0.160 4.191 4.350 0.001 0.000 0.190 196 E C 1.901 178.422 176.600 -0.131 0.000 0.977 196 E CA 0.705 57.056 56.400 -0.083 0.000 0.820 196 E CB 0.065 29.696 29.700 -0.115 0.000 0.770 196 E HN 0.363 nan 8.360 nan 0.000 0.462 197 E N -0.088 120.009 120.200 -0.172 0.000 2.015 197 E HA -0.043 4.308 4.350 0.001 0.000 0.191 197 E C -0.037 176.199 176.600 -0.607 0.000 0.991 197 E CA 0.770 56.922 56.400 -0.414 0.000 0.802 197 E CB 0.042 29.448 29.700 -0.489 0.000 0.759 197 E HN -0.026 nan 8.360 nan 0.000 0.447 198 F N -0.256 119.664 119.950 -0.051 0.000 2.432 198 F HA 0.376 4.904 4.527 0.001 0.000 0.329 198 F C 0.589 176.362 175.800 -0.046 0.000 1.076 198 F CA -0.915 57.061 58.000 -0.040 0.000 1.018 198 F CB 0.812 39.794 39.000 -0.030 0.000 1.201 198 F HN -0.077 nan 8.300 nan 0.000 0.489 199 I N 0.321 120.943 120.570 0.086 0.000 6.431 199 I HA -0.156 4.015 4.170 0.001 0.000 0.126 199 I C -2.710 173.391 176.117 -0.026 0.000 1.825 199 I CA -0.535 60.778 61.300 0.021 0.000 2.040 199 I CB -2.022 35.986 38.000 0.015 0.000 3.487 199 I HN 0.264 nan 8.210 nan 0.000 0.170 200 P HA 0.245 nan 4.420 nan 0.000 0.281 200 P C 0.018 177.292 177.300 -0.043 0.000 1.264 200 P CA -0.114 62.954 63.100 -0.053 0.000 0.824 200 P CB 0.893 32.553 31.700 -0.066 0.000 1.092 201 T N 3.323 117.851 114.554 -0.043 0.000 2.817 201 T HA 0.188 4.539 4.350 0.001 0.000 0.295 201 T C -1.884 172.800 174.700 -0.027 0.000 0.958 201 T CA -0.172 61.907 62.100 -0.035 0.000 1.157 201 T CB -0.863 67.984 68.868 -0.035 0.000 0.898 201 T HN 0.367 nan 8.240 nan 0.000 0.536 202 P HA 0.190 nan 4.420 nan 0.000 0.271 202 P C -0.270 177.025 177.300 -0.009 0.000 1.233 202 P CA -0.593 62.499 63.100 -0.013 0.000 0.789 202 P CB 0.499 32.194 31.700 -0.008 0.000 0.951 203 K N 2.491 122.887 120.400 -0.007 0.000 2.276 203 K HA 0.301 4.622 4.320 0.001 0.000 0.285 203 K C 0.186 176.789 176.600 0.006 0.000 1.062 203 K CA 0.153 56.439 56.287 -0.002 0.000 0.918 203 K CB 0.463 32.961 32.500 -0.004 0.000 1.055 203 K HN 0.414 nan 8.250 nan 0.000 0.477 204 R N 1.558 122.067 120.500 0.014 0.000 2.561 204 R HA 0.218 4.558 4.340 0.001 0.000 0.297 204 R C -0.630 175.688 176.300 0.030 0.000 0.969 204 R CA -0.815 55.300 56.100 0.024 0.000 0.879 204 R CB 1.938 32.260 30.300 0.035 0.000 1.178 204 R HN 0.480 nan 8.270 nan 0.000 0.445 205 D N 1.769 122.185 120.400 0.026 0.000 2.336 205 D HA 0.021 4.662 4.640 0.001 0.000 0.249 205 D C 0.622 176.944 176.300 0.037 0.000 1.213 205 D CA 0.066 54.082 54.000 0.028 0.000 0.870 205 D CB 1.142 41.954 40.800 0.019 0.000 1.076 205 D HN 0.576 nan 8.370 nan 0.000 0.483 206 S N 3.313 119.045 115.700 0.052 0.000 2.419 206 S HA -0.204 4.267 4.470 0.001 0.000 0.233 206 S C 1.425 176.043 174.600 0.030 0.000 1.016 206 S CA 0.797 59.034 58.200 0.062 0.000 0.974 206 S CB -0.320 62.944 63.200 0.106 0.000 0.786 206 S HN 0.575 nan 8.310 nan 0.000 0.492 207 N N 1.314 120.029 118.700 0.025 0.000 2.453 207 N HA 0.018 4.759 4.740 0.001 0.000 0.183 207 N C 0.194 175.709 175.510 0.008 0.000 1.041 207 N CA 0.572 53.631 53.050 0.014 0.000 0.900 207 N CB -0.167 38.328 38.487 0.014 0.000 0.961 207 N HN 0.453 nan 8.380 nan 0.000 0.443 208 K N 1.960 122.366 120.400 0.010 0.000 2.469 208 K HA 0.044 4.365 4.320 0.001 0.000 0.274 208 K C -2.292 174.309 176.600 0.001 0.000 0.983 208 K CA -1.236 55.055 56.287 0.007 0.000 0.974 208 K CB 0.109 32.615 32.500 0.010 0.000 0.913 208 K HN 0.048 nan 8.250 nan 0.000 0.493 209 P HA 0.020 nan 4.420 nan 0.000 0.265 209 P C -2.600 174.696 177.300 -0.008 0.000 1.193 209 P CA -1.086 62.011 63.100 -0.004 0.000 0.765 209 P CB -0.158 31.541 31.700 -0.000 0.000 0.823 210 P HA 0.222 nan 4.420 nan 0.000 0.268 210 P C -0.434 176.856 177.300 -0.017 0.000 1.204 210 P CA 0.254 63.339 63.100 -0.025 0.000 0.768 210 P CB 0.334 32.010 31.700 -0.039 0.000 0.842 211 K N 3.080 123.470 120.400 -0.016 0.000 2.565 211 K HA 0.607 4.928 4.320 0.001 0.000 0.249 211 K C -1.428 175.162 176.600 -0.016 0.000 0.958 211 K CA -0.617 55.664 56.287 -0.010 0.000 0.806 211 K CB 1.258 33.758 32.500 -0.000 0.000 1.194 211 K HN 0.464 nan 8.250 nan 0.000 0.434 212 M N 6.625 126.213 119.600 -0.020 0.000 2.327 212 M HA 0.395 4.876 4.480 0.001 0.000 0.298 212 M C -1.772 174.512 176.300 -0.027 0.000 1.065 212 M CA -0.850 54.433 55.300 -0.028 0.000 0.916 212 M CB 1.265 33.842 32.600 -0.038 0.000 1.630 212 M HN 0.592 nan 8.290 nan 0.000 0.442 213 L N 5.736 126.941 121.223 -0.029 0.000 2.268 213 L HA 0.364 4.705 4.340 0.001 0.000 0.289 213 L C -0.393 176.450 176.870 -0.046 0.000 1.064 213 L CA -0.960 53.862 54.840 -0.030 0.000 0.824 213 L CB 0.819 42.868 42.059 -0.017 0.000 1.202 213 L HN 0.451 nan 8.230 nan 0.000 0.433 214 V N 4.945 124.831 119.914 -0.046 0.000 2.450 214 V HA -0.099 4.022 4.120 0.001 0.000 0.281 214 V C 1.064 177.121 176.094 -0.062 0.000 1.019 214 V CA 0.176 62.445 62.300 -0.051 0.000 1.062 214 V CB 1.182 32.975 31.823 -0.050 0.000 0.979 214 V HN 0.673 nan 8.190 nan 0.000 0.477 215 L N 5.714 126.897 121.223 -0.066 0.000 2.202 215 L HA 0.267 4.607 4.340 0.001 0.000 0.205 215 L C 1.180 178.000 176.870 -0.084 0.000 1.083 215 L CA 1.439 56.242 54.840 -0.061 0.000 0.790 215 L CB -0.014 42.002 42.059 -0.073 0.000 0.942 215 L HN 0.582 nan 8.230 nan 0.000 0.452 216 R N -1.289 119.154 120.500 -0.094 0.000 2.739 216 R HA 0.529 4.870 4.340 0.001 0.000 0.271 216 R C -1.222 174.865 176.300 -0.355 0.000 1.010 216 R CA -0.137 55.786 56.100 -0.295 0.000 0.897 216 R CB 2.084 32.201 30.300 -0.304 0.000 1.236 216 R HN 0.112 nan 8.270 nan 0.000 0.466 217 S N 0.876 116.133 115.700 -0.739 0.000 2.547 217 S HA 0.842 5.313 4.470 0.001 0.000 0.281 217 S C -0.988 173.259 174.600 -0.589 0.000 1.118 217 S CA -0.673 57.305 58.200 -0.370 0.000 0.947 217 S CB 1.306 64.402 63.200 -0.173 0.000 1.053 217 S HN 0.376 nan 8.310 nan 0.000 0.482 218 F N 0.181 120.121 119.950 -0.016 0.000 2.824 218 F HA 0.654 5.181 4.527 0.001 0.000 0.330 218 F C -0.461 175.341 175.800 0.004 0.000 1.175 218 F CA -1.345 56.651 58.000 -0.007 0.000 0.974 218 F CB 0.781 39.779 39.000 -0.003 0.000 1.430 218 F HN 0.621 nan 8.300 nan 0.000 0.507 219 D N 1.038 121.591 120.400 0.255 0.000 2.400 219 D HA 0.173 4.814 4.640 0.001 0.000 0.272 219 D C 0.578 176.948 176.300 0.118 0.000 1.220 219 D CA 0.086 54.172 54.000 0.144 0.000 0.897 219 D CB 1.745 42.609 40.800 0.108 0.000 1.134 219 D HN 0.489 nan 8.370 nan 0.000 0.507 220 V N 2.417 122.380 119.914 0.082 0.000 3.330 220 V HA -0.024 4.097 4.120 0.001 0.000 0.273 220 V C 0.470 176.589 176.094 0.042 0.000 1.179 220 V CA 0.540 62.861 62.300 0.034 0.000 1.174 220 V CB -0.637 31.182 31.823 -0.007 0.000 0.794 220 V HN 0.256 nan 8.190 nan 0.000 0.527 221 N N 2.072 120.805 118.700 0.055 0.000 2.381 221 N HA 0.345 5.086 4.740 0.001 0.000 0.241 221 N C -0.581 174.957 175.510 0.047 0.000 1.279 221 N CA 0.415 53.494 53.050 0.049 0.000 0.896 221 N CB 0.491 39.012 38.487 0.056 0.000 1.118 221 N HN 0.691 nan 8.380 nan 0.000 0.438 222 K N 0.426 120.849 120.400 0.039 0.000 2.583 222 K HA 0.255 4.576 4.320 0.001 0.000 0.260 222 K C -2.898 173.720 176.600 0.030 0.000 0.931 222 K CA -1.230 55.078 56.287 0.036 0.000 0.849 222 K CB 1.535 34.054 32.500 0.032 0.000 1.347 222 K HN 0.182 nan 8.250 nan 0.000 0.425 223 P HA -0.028 nan 4.420 nan 0.000 0.248 223 P C 0.140 177.452 177.300 0.020 0.000 1.254 223 P CA 0.532 63.647 63.100 0.024 0.000 1.252 223 P CB 0.036 31.750 31.700 0.023 0.000 1.465 224 G N 0.407 109.218 108.800 0.019 0.000 2.833 224 G HA2 -0.001 3.960 3.960 0.001 0.000 0.214 224 G HA3 -0.001 3.960 3.960 0.001 0.000 0.214 224 G C 0.749 175.656 174.900 0.013 0.000 1.075 224 G CA 0.444 45.553 45.100 0.015 0.000 0.799 224 G HN 0.310 nan 8.290 nan 0.000 0.541 225 T N 0.112 114.674 114.554 0.014 0.000 8.285 225 T HA -0.167 4.184 4.350 0.001 0.000 0.317 225 T C -1.997 172.708 174.700 0.009 0.000 2.029 225 T CA 1.203 63.310 62.100 0.012 0.000 3.092 225 T CB -1.895 66.980 68.868 0.010 0.000 2.254 225 T HN 0.409 nan 8.240 nan 0.000 1.172 226 P HA 0.246 nan 4.420 nan 0.000 0.267 226 P C -1.985 175.318 177.300 0.005 0.000 1.209 226 P CA -1.007 62.096 63.100 0.004 0.000 0.763 226 P CB 0.567 32.268 31.700 0.002 0.000 0.816 227 P HA -0.104 nan 4.420 nan 0.000 0.231 227 P C 0.920 178.221 177.300 0.002 0.000 1.168 227 P CA 0.817 63.918 63.100 0.003 0.000 0.779 227 P CB 0.118 31.819 31.700 0.001 0.000 0.844 228 E N 0.707 120.907 120.200 -0.000 0.000 4.228 228 E HA -0.130 4.221 4.350 0.001 0.000 0.560 228 E C 0.474 177.074 176.600 -0.001 0.000 0.656 228 E CA 0.858 57.257 56.400 -0.002 0.000 3.740 228 E CB -0.815 28.882 29.700 -0.005 0.000 1.471 228 E HN -0.082 nan 8.360 nan 0.000 0.348 229 K N 0.851 121.249 120.400 -0.004 0.000 3.041 229 K HA 0.311 4.632 4.320 0.001 0.000 0.243 229 K C -0.181 176.418 176.600 -0.002 0.000 1.167 229 K CA -0.261 56.024 56.287 -0.003 0.000 1.235 229 K CB -0.710 31.784 32.500 -0.009 0.000 1.205 229 K HN 0.279 nan 8.250 nan 0.000 0.448 230 L N 1.764 122.988 121.223 0.003 0.000 2.453 230 L HA 0.065 4.406 4.340 0.001 0.000 0.272 230 L C 0.695 177.574 176.870 0.015 0.000 1.182 230 L CA -0.101 54.744 54.840 0.008 0.000 0.858 230 L CB 0.282 42.348 42.059 0.011 0.000 1.120 230 L HN -0.034 nan 8.230 nan 0.000 0.474 231 V N 2.151 122.076 119.914 0.019 0.000 2.975 231 V HA 0.063 4.184 4.120 0.001 0.000 0.300 231 V C 1.132 177.249 176.094 0.038 0.000 1.186 231 V CA 0.120 62.437 62.300 0.029 0.000 1.311 231 V CB -0.377 31.468 31.823 0.037 0.000 0.917 231 V HN 0.976 nan 8.190 nan 0.000 0.512 232 G N 1.726 110.550 108.800 0.041 0.000 2.543 232 G HA2 0.576 4.537 3.960 0.001 0.000 0.267 232 G HA3 0.576 4.537 3.960 0.001 0.000 0.267 232 G C 0.401 175.337 174.900 0.061 0.000 1.406 232 G CA -0.470 44.659 45.100 0.048 0.000 1.048 232 G HN 1.254 nan 8.290 nan 0.000 0.548 233 G N -1.759 107.080 108.800 0.066 0.000 2.414 233 G HA2 0.419 4.380 3.960 0.001 0.000 0.236 233 G HA3 0.419 4.380 3.960 0.001 0.000 0.236 233 G C -0.617 174.334 174.900 0.086 0.000 1.293 233 G CA 0.044 45.193 45.100 0.081 0.000 0.869 233 G HN 0.632 nan 8.290 nan 0.000 0.556 234 V N 3.034 123.025 119.914 0.128 0.000 2.588 234 V HA 0.499 4.620 4.120 0.001 0.000 0.304 234 V C 0.076 176.311 176.094 0.235 0.000 1.042 234 V CA -0.615 61.759 62.300 0.124 0.000 0.877 234 V CB 1.601 33.452 31.823 0.046 0.000 0.996 234 V HN 0.610 nan 8.190 nan 0.000 0.425 235 L N 3.341 124.657 121.223 0.155 0.000 2.346 235 L HA 0.725 5.066 4.340 0.001 0.000 0.274 235 L C -1.230 175.729 176.870 0.147 0.000 1.007 235 L CA -0.641 54.301 54.840 0.170 0.000 0.818 235 L CB 2.215 44.313 42.059 0.064 0.000 1.284 235 L HN 0.552 nan 8.230 nan 0.000 0.424 236 D N 1.208 121.732 120.400 0.206 0.000 2.505 236 D HA 0.757 5.397 4.640 0.001 0.000 0.249 236 D C -0.108 176.188 176.300 -0.007 0.000 1.082 236 D CA -0.077 53.981 54.000 0.097 0.000 0.839 236 D CB 2.362 43.282 40.800 0.200 0.000 1.317 236 D HN 0.732 nan 8.370 nan 0.000 0.497 237 G N -0.314 108.431 108.800 -0.091 0.000 2.554 237 G HA2 0.504 4.465 3.960 0.001 0.000 0.306 237 G HA3 0.504 4.465 3.960 0.001 0.000 0.306 237 G C -1.395 173.390 174.900 -0.193 0.000 1.320 237 G CA -0.782 44.236 45.100 -0.137 0.000 0.800 237 G HN 0.257 nan 8.290 nan 0.000 0.481 238 S N 0.336 115.942 115.700 -0.156 0.000 2.520 238 S HA 0.453 4.924 4.470 0.001 0.000 0.324 238 S C 0.221 174.792 174.600 -0.048 0.000 1.069 238 S CA -0.342 57.788 58.200 -0.118 0.000 1.121 238 S CB 0.725 63.886 63.200 -0.065 0.000 0.971 238 S HN 0.476 nan 8.310 nan 0.000 0.463 239 I N 3.342 123.888 120.570 -0.040 0.000 2.618 239 I HA 0.008 4.179 4.170 0.001 0.000 0.284 239 I C 1.222 177.339 176.117 0.001 0.000 1.146 239 I CA 0.045 61.330 61.300 -0.025 0.000 1.425 239 I CB 0.768 38.748 38.000 -0.033 0.000 1.383 239 I HN 0.568 nan 8.210 nan 0.000 0.562 240 V N 2.140 122.055 119.914 0.002 0.000 3.502 240 V HA 0.315 4.436 4.120 0.001 0.000 0.288 240 V C 0.128 176.229 176.094 0.013 0.000 1.461 240 V CA 0.003 62.311 62.300 0.013 0.000 1.029 240 V CB 0.094 31.925 31.823 0.013 0.000 0.843 240 V HN 0.873 nan 8.190 nan 0.000 0.438 241 Q N -0.047 119.757 119.800 0.006 0.000 2.364 241 Q HA 0.522 4.863 4.340 0.001 0.000 0.251 241 Q C 0.070 176.069 176.000 -0.002 0.000 0.927 241 Q CA 0.470 56.277 55.803 0.007 0.000 0.924 241 Q CB 1.490 30.232 28.738 0.007 0.000 1.419 241 Q HN 0.953 nan 8.270 nan 0.000 0.427 242 G N 3.335 112.138 108.800 0.005 0.000 2.509 242 G HA2 -0.285 3.676 3.960 0.001 0.000 0.256 242 G HA3 -0.285 3.676 3.960 0.001 0.000 0.256 242 G C -1.108 173.768 174.900 -0.039 0.000 1.152 242 G CA 0.240 45.336 45.100 -0.007 0.000 0.951 242 G HN 0.948 nan 8.290 nan 0.000 0.559 243 K N -1.351 118.993 120.400 -0.092 0.000 2.639 243 K HA 0.699 5.020 4.320 0.001 0.000 0.279 243 K C -1.216 175.273 176.600 -0.185 0.000 0.976 243 K CA -1.106 55.054 56.287 -0.211 0.000 0.861 243 K CB 0.887 33.182 32.500 -0.342 0.000 1.436 243 K HN 0.722 nan 8.250 nan 0.000 0.400 244 L N 1.338 122.428 121.223 -0.222 0.000 2.331 244 L HA 0.626 4.967 4.340 0.001 0.000 0.275 244 L C -0.636 176.133 176.870 -0.169 0.000 1.022 244 L CA -0.933 53.818 54.840 -0.148 0.000 0.812 244 L CB 1.945 43.938 42.059 -0.111 0.000 1.257 244 L HN 0.724 nan 8.230 nan 0.000 0.435 245 K N 0.941 121.279 120.400 -0.103 0.000 2.501 245 K HA 0.423 4.743 4.320 0.001 0.000 0.252 245 K C -1.169 175.408 176.600 -0.038 0.000 0.934 245 K CA -0.691 55.549 56.287 -0.079 0.000 0.797 245 K CB 2.274 34.734 32.500 -0.067 0.000 1.270 245 K HN 0.261 nan 8.250 nan 0.000 0.431 246 V N 3.278 123.180 119.914 -0.019 0.000 2.681 246 V HA 0.092 4.213 4.120 0.001 0.000 0.306 246 V C 1.377 177.470 176.094 -0.003 0.000 1.077 246 V CA 2.047 64.347 62.300 -0.000 0.000 1.224 246 V CB 0.463 32.295 31.823 0.016 0.000 0.879 246 V HN 1.137 nan 8.190 nan 0.000 0.494 247 G N 3.661 112.460 108.800 -0.001 0.000 2.176 247 G HA2 -0.177 3.784 3.960 0.001 0.000 0.232 247 G HA3 -0.177 3.784 3.960 0.001 0.000 0.232 247 G C -0.183 174.714 174.900 -0.005 0.000 0.986 247 G CA 0.021 45.120 45.100 -0.001 0.000 0.643 247 G HN 0.716 nan 8.290 nan 0.000 0.522 248 D N 0.532 120.926 120.400 -0.010 0.000 2.339 248 D HA 0.488 5.129 4.640 0.001 0.000 0.245 248 D C 0.396 176.692 176.300 -0.008 0.000 1.115 248 D CA 0.036 54.028 54.000 -0.013 0.000 0.917 248 D CB 0.990 41.776 40.800 -0.024 0.000 1.192 248 D HN 0.400 nan 8.370 nan 0.000 0.428 249 E N 2.175 122.372 120.200 -0.006 0.000 2.081 249 E HA 0.354 4.705 4.350 0.001 0.000 0.276 249 E C -0.650 175.947 176.600 -0.004 0.000 0.950 249 E CA -0.593 55.806 56.400 -0.002 0.000 0.776 249 E CB 0.371 30.071 29.700 0.000 0.000 1.094 249 E HN 0.443 nan 8.360 nan 0.000 0.402 250 I N 0.628 121.196 120.570 -0.003 0.000 2.707 250 I HA 0.567 4.738 4.170 0.001 0.000 0.309 250 I C -0.329 175.788 176.117 0.000 0.000 1.001 250 I CA -1.023 60.274 61.300 -0.004 0.000 1.129 250 I CB 1.782 39.777 38.000 -0.008 0.000 1.308 250 I HN 0.454 nan 8.210 nan 0.000 0.466 251 E N 4.359 124.559 120.200 -0.000 0.000 2.176 251 E HA 0.509 4.860 4.350 0.001 0.000 0.267 251 E C -1.142 175.458 176.600 0.000 0.000 0.893 251 E CA -0.767 55.635 56.400 0.003 0.000 0.761 251 E CB 1.736 31.438 29.700 0.004 0.000 1.133 251 E HN 0.563 nan 8.360 nan 0.000 0.409 252 I N 3.096 123.666 120.570 0.001 0.000 2.677 252 I HA 0.266 4.437 4.170 0.001 0.000 0.305 252 I C 1.228 177.343 176.117 -0.004 0.000 0.988 252 I CA -0.774 60.523 61.300 -0.005 0.000 1.260 252 I CB 1.061 39.056 38.000 -0.007 0.000 1.410 252 I HN 0.574 nan 8.210 nan 0.000 0.523 253 R N 4.763 125.255 120.500 -0.013 0.000 1.165 253 R HA 0.132 4.473 4.340 0.001 0.000 0.087 253 R C -1.146 175.146 176.300 -0.013 0.000 0.778 253 R CA 0.227 56.321 56.100 -0.010 0.000 1.994 253 R CB -1.690 28.604 30.300 -0.010 0.000 0.617 253 R HN 0.255 nan 8.270 nan 0.000 0.730 254 P HA -0.099 nan 4.420 nan 0.000 0.216 254 P C 0.019 177.324 177.300 0.008 0.000 1.167 254 P CA 2.384 65.448 63.100 -0.060 0.000 0.933 254 P CB -0.151 31.408 31.700 -0.235 0.000 0.793 255 G N -3.251 105.534 108.800 -0.024 0.000 2.483 255 G HA2 -0.077 3.883 3.960 0.001 0.000 0.521 255 G HA3 -0.077 3.883 3.960 0.001 0.000 0.521 255 G C -1.004 173.961 174.900 0.108 0.000 1.278 255 G CA -0.531 44.592 45.100 0.038 0.000 0.965 255 G HN 0.157 nan 8.290 nan 0.000 0.504 256 V N 2.236 122.181 119.914 0.052 0.000 2.461 256 V HA 0.444 4.565 4.120 0.001 0.000 0.275 256 V C -1.508 174.540 176.094 -0.075 0.000 1.047 256 V CA -0.847 61.450 62.300 -0.004 0.000 0.955 256 V CB 1.209 32.957 31.823 -0.126 0.000 0.988 256 V HN 0.641 nan 8.190 nan 0.000 0.471 257 P HA 0.164 nan 4.420 nan 0.000 0.267 257 P C -1.092 176.026 177.300 -0.304 0.000 1.200 257 P CA 0.284 63.213 63.100 -0.285 0.000 0.772 257 P CB 0.344 31.919 31.700 -0.208 0.000 0.855 258 Y N -0.283 119.885 120.300 -0.219 0.000 2.773 258 Y HA 0.327 4.877 4.550 0.001 0.000 0.323 258 Y C 0.590 176.398 175.900 -0.153 0.000 1.183 258 Y CA -1.167 56.843 58.100 -0.150 0.000 1.144 258 Y CB 1.225 39.584 38.460 -0.170 0.000 1.340 258 Y HN 0.289 nan 8.280 nan 0.000 0.531 259 E N 2.042 122.398 120.200 0.259 0.000 2.001 259 E HA 0.108 4.459 4.350 0.001 0.000 0.279 259 E C -0.498 176.231 176.600 0.215 0.000 1.045 259 E CA -0.152 56.355 56.400 0.178 0.000 0.833 259 E CB 0.097 29.917 29.700 0.200 0.000 1.077 259 E HN 0.648 nan 8.360 nan 0.000 0.397 260 E N 3.421 123.670 120.200 0.082 0.000 1.821 260 E HA -0.310 4.041 4.350 0.001 0.000 0.172 260 E C -0.487 176.248 176.600 0.225 0.000 1.277 260 E CA 0.700 57.156 56.400 0.093 0.000 0.613 260 E CB -0.587 29.149 29.700 0.060 0.000 1.032 260 E HN 0.580 nan 8.360 nan 0.000 0.289 261 H N 0.526 119.582 119.070 -0.023 0.000 2.276 261 H HA 0.169 4.725 4.556 0.001 0.000 0.307 261 H C 1.655 176.971 175.328 -0.020 0.000 1.061 261 H CA 1.247 57.278 56.048 -0.029 0.000 1.336 261 H CB -0.829 28.910 29.762 -0.039 0.000 1.396 261 H HN 0.443 nan 8.280 nan 0.000 0.503 262 G N -0.031 108.822 108.800 0.088 0.000 2.714 262 G HA2 0.264 4.225 3.960 0.001 0.000 0.197 262 G HA3 0.264 4.225 3.960 0.001 0.000 0.197 262 G C 0.949 175.847 174.900 -0.003 0.000 1.449 262 G CA -0.298 44.816 45.100 0.022 0.000 1.065 262 G HN 0.250 nan 8.290 nan 0.000 0.575 263 R N -0.938 119.546 120.500 -0.027 0.000 2.051 263 R HA 0.269 4.609 4.340 0.001 0.000 0.218 263 R C 0.126 176.379 176.300 -0.079 0.000 1.188 263 R CA 0.658 56.739 56.100 -0.031 0.000 0.992 263 R CB -0.206 30.084 30.300 -0.016 0.000 0.883 263 R HN 0.424 nan 8.270 nan 0.000 0.444 264 I N 0.371 120.873 120.570 -0.112 0.000 2.478 264 I HA 0.449 4.620 4.170 0.001 0.000 0.287 264 I C -0.809 175.135 176.117 -0.288 0.000 1.042 264 I CA -0.793 60.379 61.300 -0.214 0.000 1.067 264 I CB 2.028 39.928 38.000 -0.167 0.000 1.233 264 I HN -0.109 nan 8.210 nan 0.000 0.431 265 K N 5.186 125.337 120.400 -0.415 0.000 2.513 265 K HA 0.497 4.818 4.320 0.001 0.000 0.251 265 K C -1.970 174.369 176.600 -0.434 0.000 0.939 265 K CA -0.819 55.266 56.287 -0.336 0.000 0.793 265 K CB 2.386 34.765 32.500 -0.202 0.000 1.241 265 K HN 0.506 nan 8.250 nan 0.000 0.431 266 Y N 1.194 121.483 120.300 -0.018 0.000 2.330 266 Y HA 0.301 4.852 4.550 0.001 0.000 0.336 266 Y C 0.288 176.186 175.900 -0.003 0.000 1.036 266 Y CA -0.701 57.385 58.100 -0.024 0.000 1.125 266 Y CB 1.667 40.112 38.460 -0.024 0.000 1.194 266 Y HN 0.501 nan 8.280 nan 0.000 0.469 267 E N 5.508 125.785 120.200 0.128 0.000 2.191 267 E HA 0.428 4.779 4.350 0.001 0.000 0.274 267 E C -2.811 173.837 176.600 0.080 0.000 0.948 267 E CA -2.829 53.635 56.400 0.107 0.000 0.802 267 E CB 1.375 31.163 29.700 0.147 0.000 1.137 267 E HN 0.185 nan 8.360 nan 0.000 0.397 268 P HA 0.155 nan 4.420 nan 0.000 0.282 268 P C -0.583 176.738 177.300 0.034 0.000 1.262 268 P CA -0.231 62.893 63.100 0.040 0.000 0.773 268 P CB 0.576 32.295 31.700 0.031 0.000 0.879 269 I N 2.354 122.937 120.570 0.022 0.000 2.676 269 I HA 0.657 4.828 4.170 0.001 0.000 0.309 269 I C -0.268 175.859 176.117 0.016 0.000 0.990 269 I CA -0.365 60.947 61.300 0.020 0.000 1.168 269 I CB 2.217 40.222 38.000 0.009 0.000 1.343 269 I HN 0.340 nan 8.210 nan 0.000 0.482 270 T N 2.217 116.782 114.554 0.019 0.000 2.863 270 T HA 0.708 5.058 4.350 0.001 0.000 0.285 270 T C -0.360 174.349 174.700 0.015 0.000 1.009 270 T CA -0.481 61.628 62.100 0.015 0.000 0.989 270 T CB 1.646 70.524 68.868 0.016 0.000 1.004 270 T HN 0.916 nan 8.240 nan 0.000 0.455 271 T N 0.749 115.310 114.554 0.012 0.000 2.754 271 T HA 0.537 4.888 4.350 0.001 0.000 0.296 271 T C -1.845 172.861 174.700 0.010 0.000 1.205 271 T CA -0.654 61.454 62.100 0.013 0.000 1.009 271 T CB 2.065 70.943 68.868 0.015 0.000 1.368 271 T HN 0.862 nan 8.240 nan 0.000 0.509 272 E N 1.203 121.409 120.200 0.011 0.000 2.210 272 E HA 0.522 4.872 4.350 0.001 0.000 0.266 272 E C -0.648 175.958 176.600 0.010 0.000 0.883 272 E CA -0.634 55.771 56.400 0.008 0.000 0.761 272 E CB 1.039 30.744 29.700 0.008 0.000 1.156 272 E HN 0.510 nan 8.360 nan 0.000 0.412 273 I N 4.818 125.392 120.570 0.006 0.000 2.517 273 I HA -0.018 4.153 4.170 0.001 0.000 0.285 273 I C 0.890 177.015 176.117 0.014 0.000 1.106 273 I CA -0.055 61.250 61.300 0.009 0.000 1.402 273 I CB 0.996 38.995 38.000 -0.001 0.000 1.399 273 I HN 0.522 nan 8.210 nan 0.000 0.535 274 V N 4.788 124.716 119.914 0.024 0.000 2.949 274 V HA 0.010 4.131 4.120 0.001 0.000 0.245 274 V C 0.793 176.913 176.094 0.043 0.000 1.086 274 V CA 1.125 63.440 62.300 0.026 0.000 1.097 274 V CB 0.542 32.380 31.823 0.025 0.000 0.762 274 V HN 0.928 nan 8.190 nan 0.000 0.470 275 S N -0.990 114.750 115.700 0.066 0.000 2.671 275 S HA 0.779 5.250 4.470 0.001 0.000 0.277 275 S C -1.335 173.321 174.600 0.093 0.000 1.165 275 S CA -0.689 57.585 58.200 0.123 0.000 0.822 275 S CB 2.489 65.823 63.200 0.224 0.000 1.150 275 S HN 0.014 nan 8.310 nan 0.000 0.479 276 L N 0.787 122.078 121.223 0.114 0.000 2.639 276 L HA 0.432 4.773 4.340 0.001 0.000 0.264 276 L C -1.159 175.670 176.870 -0.069 0.000 0.948 276 L CA -0.352 54.494 54.840 0.010 0.000 0.912 276 L CB 2.198 44.254 42.059 -0.004 0.000 1.294 276 L HN 0.750 nan 8.230 nan 0.000 0.412 277 Q N 2.458 122.139 119.800 -0.199 0.000 2.282 277 Q HA 0.838 5.179 4.340 0.001 0.000 0.260 277 Q C -0.646 175.235 176.000 -0.199 0.000 0.964 277 Q CA -0.565 55.021 55.803 -0.363 0.000 0.880 277 Q CB 2.852 31.261 28.738 -0.548 0.000 1.286 277 Q HN 0.659 nan 8.270 nan 0.000 0.445 278 A N 1.053 123.779 122.820 -0.157 0.000 2.500 278 A HA 0.598 4.919 4.320 0.001 0.000 0.288 278 A C 0.284 177.833 177.584 -0.059 0.000 1.045 278 A CA 0.194 52.185 52.037 -0.077 0.000 0.830 278 A CB 0.623 19.613 19.000 -0.017 0.000 1.337 278 A HN 0.859 nan 8.150 nan 0.000 0.400 279 G N 0.739 109.512 108.800 -0.046 0.000 2.175 279 G HA2 0.250 4.211 3.960 0.001 0.000 0.244 279 G HA3 0.250 4.211 3.960 0.001 0.000 0.244 279 G C 1.596 176.480 174.900 -0.027 0.000 0.982 279 G CA 1.318 46.399 45.100 -0.031 0.000 0.641 279 G HN 2.888 nan 8.290 nan 0.000 0.527 280 G N -1.490 107.273 108.800 -0.061 0.000 2.253 280 G HA2 -0.097 3.864 3.960 0.001 0.000 0.209 280 G HA3 -0.097 3.864 3.960 0.001 0.000 0.209 280 G C 0.295 175.144 174.900 -0.085 0.000 0.997 280 G CA 1.005 46.076 45.100 -0.049 0.000 0.640 280 G HN 1.282 nan 8.290 nan 0.000 0.496 281 Q N -0.675 119.071 119.800 -0.090 0.000 2.385 281 Q HA 0.776 5.116 4.340 0.001 0.000 0.262 281 Q C -0.890 175.008 176.000 -0.171 0.000 1.050 281 Q CA -0.987 54.793 55.803 -0.039 0.000 0.903 281 Q CB 1.202 29.962 28.738 0.036 0.000 1.325 281 Q HN 0.151 nan 8.270 nan 0.000 0.485 282 F N 0.797 120.744 119.950 -0.005 0.000 2.421 282 F HA 0.487 5.015 4.527 0.001 0.000 0.337 282 F C 0.180 175.979 175.800 -0.001 0.000 1.105 282 F CA -0.707 57.290 58.000 -0.006 0.000 1.049 282 F CB 1.557 40.552 39.000 -0.009 0.000 1.139 282 F HN 0.311 nan 8.300 nan 0.000 0.479 283 V N -0.320 119.678 119.914 0.140 0.000 3.158 283 V HA 0.577 4.698 4.120 0.001 0.000 0.311 283 V C -0.092 176.055 176.094 0.088 0.000 1.181 283 V CA -0.843 61.517 62.300 0.099 0.000 1.054 283 V CB 2.113 33.984 31.823 0.079 0.000 1.085 283 V HN 0.791 nan 8.190 nan 0.000 0.446 284 E N 0.016 120.258 120.200 0.070 0.000 2.481 284 E HA 0.343 4.694 4.350 0.001 0.000 0.198 284 E C -0.136 176.474 176.600 0.017 0.000 1.027 284 E CA 0.215 56.642 56.400 0.045 0.000 0.900 284 E CB 0.882 30.607 29.700 0.042 0.000 0.993 284 E HN 0.805 nan 8.360 nan 0.000 0.482 285 E N 0.506 120.719 120.200 0.021 0.000 2.343 285 E HA 0.485 4.836 4.350 0.001 0.000 0.286 285 E C -1.873 174.641 176.600 -0.144 0.000 0.915 285 E CA -0.440 55.902 56.400 -0.096 0.000 0.784 285 E CB 1.683 31.365 29.700 -0.029 0.000 1.251 285 E HN 0.121 nan 8.360 nan 0.000 0.407 286 A N 3.112 125.710 122.820 -0.370 0.000 2.355 286 A HA 0.810 5.131 4.320 0.001 0.000 0.324 286 A C -1.666 175.586 177.584 -0.553 0.000 1.117 286 A CA -0.399 51.493 52.037 -0.242 0.000 0.785 286 A CB 0.579 19.517 19.000 -0.103 0.000 1.254 286 A HN 0.495 nan 8.150 nan 0.000 0.453 287 Y N 0.280 120.568 120.300 -0.019 0.000 2.662 287 Y HA 0.617 5.167 4.550 0.001 0.000 0.335 287 Y C -2.297 173.594 175.900 -0.015 0.000 1.066 287 Y CA -2.981 55.111 58.100 -0.014 0.000 1.116 287 Y CB 0.753 39.208 38.460 -0.009 0.000 1.308 287 Y HN 0.432 nan 8.280 nan 0.000 0.502 288 P HA 0.301 nan 4.420 nan 0.000 0.269 288 P C -0.303 177.047 177.300 0.083 0.000 1.209 288 P CA 0.372 63.522 63.100 0.083 0.000 0.776 288 P CB 0.734 32.474 31.700 0.065 0.000 0.876 289 G N 0.254 109.096 108.800 0.071 0.000 3.435 289 G HA2 0.455 4.415 3.960 0.001 0.000 0.683 289 G HA3 0.455 4.415 3.960 0.001 0.000 0.683 289 G C -0.090 174.856 174.900 0.078 0.000 1.189 289 G CA 0.166 45.306 45.100 0.068 0.000 1.069 289 G HN 0.922 nan 8.290 nan 0.000 0.508 290 G N -0.158 108.727 108.800 0.141 0.000 2.660 290 G HA2 0.256 4.217 3.960 0.001 0.000 0.215 290 G HA3 0.256 4.217 3.960 0.001 0.000 0.215 290 G C -0.579 174.307 174.900 -0.023 0.000 1.345 290 G CA 0.030 45.215 45.100 0.142 0.000 0.877 290 G HN 1.844 nan 8.290 nan 0.000 0.549 291 L N -0.499 120.657 121.223 -0.111 0.000 2.331 291 L HA 0.780 5.121 4.340 0.001 0.000 0.275 291 L C 0.316 177.100 176.870 -0.144 0.000 1.022 291 L CA -0.739 53.943 54.840 -0.264 0.000 0.812 291 L CB 1.952 43.837 42.059 -0.289 0.000 1.257 291 L HN 0.722 nan 8.230 nan 0.000 0.435 292 V N 2.074 121.903 119.914 -0.142 0.000 2.540 292 V HA 0.655 4.776 4.120 0.001 0.000 0.302 292 V C 0.315 176.352 176.094 -0.096 0.000 1.035 292 V CA -0.710 61.529 62.300 -0.102 0.000 0.873 292 V CB 1.629 33.404 31.823 -0.081 0.000 0.992 292 V HN 0.837 nan 8.190 nan 0.000 0.428 293 G N 4.570 113.304 108.800 -0.110 0.000 2.504 293 G HA2 0.547 4.508 3.960 0.001 0.000 0.326 293 G HA3 0.547 4.508 3.960 0.001 0.000 0.326 293 G C -0.563 174.297 174.900 -0.066 0.000 1.073 293 G CA -0.309 44.730 45.100 -0.103 0.000 1.030 293 G HN 0.739 nan 8.290 nan 0.000 0.448 294 I N 2.045 122.599 120.570 -0.027 0.000 2.474 294 I HA 0.725 4.896 4.170 0.001 0.000 0.287 294 I C 0.434 176.562 176.117 0.019 0.000 1.048 294 I CA -0.868 60.428 61.300 -0.006 0.000 1.383 294 I CB 1.515 39.511 38.000 -0.006 0.000 1.412 294 I HN 0.276 nan 8.210 nan 0.000 0.531 295 G N 5.356 114.176 108.800 0.033 0.000 2.368 295 G HA2 0.589 4.550 3.960 0.001 0.000 0.320 295 G HA3 0.589 4.550 3.960 0.001 0.000 0.320 295 G C -0.369 174.554 174.900 0.037 0.000 1.158 295 G CA -0.108 45.020 45.100 0.047 0.000 0.912 295 G HN 0.927 nan 8.290 nan 0.000 0.456 296 T N -0.966 113.610 114.554 0.038 0.000 2.940 296 T HA 0.469 4.820 4.350 0.001 0.000 0.288 296 T C 0.618 175.337 174.700 0.031 0.000 1.045 296 T CA -0.959 61.160 62.100 0.031 0.000 1.018 296 T CB 2.168 71.054 68.868 0.030 0.000 1.151 296 T HN 0.371 nan 8.240 nan 0.000 0.529 297 K N 0.491 120.907 120.400 0.025 0.000 2.437 297 K HA 0.331 4.652 4.320 0.001 0.000 0.198 297 K C 0.284 176.901 176.600 0.028 0.000 1.024 297 K CA -0.211 56.091 56.287 0.024 0.000 1.148 297 K CB -0.214 32.297 32.500 0.018 0.000 0.860 297 K HN 0.388 nan 8.250 nan 0.000 0.515 298 L N 1.434 122.677 121.223 0.033 0.000 2.456 298 L HA 0.102 4.442 4.340 0.001 0.000 0.257 298 L C 0.532 177.431 176.870 0.049 0.000 1.162 298 L CA -0.625 54.238 54.840 0.038 0.000 0.808 298 L CB 0.462 42.542 42.059 0.036 0.000 1.136 298 L HN 0.126 nan 8.230 nan 0.000 0.466 299 D N 2.264 122.698 120.400 0.058 0.000 2.363 299 D HA 0.046 4.687 4.640 0.001 0.000 0.263 299 D C -1.721 174.645 176.300 0.110 0.000 1.258 299 D CA -1.605 52.443 54.000 0.081 0.000 0.907 299 D CB 1.428 42.284 40.800 0.093 0.000 1.107 299 D HN 0.161 nan 8.370 nan 0.000 0.495 300 P HA -0.185 nan 4.420 nan 0.000 0.219 300 P C 0.892 178.277 177.300 0.143 0.000 1.144 300 P CA 0.880 64.048 63.100 0.113 0.000 0.806 300 P CB -0.096 31.668 31.700 0.106 0.000 0.771 301 Y N -0.413 119.898 120.300 0.019 0.000 2.574 301 Y HA -0.070 4.480 4.550 0.001 0.000 0.294 301 Y C 1.729 177.632 175.900 0.005 0.000 1.142 301 Y CA 1.166 59.274 58.100 0.013 0.000 1.314 301 Y CB -0.558 37.908 38.460 0.010 0.000 0.991 301 Y HN -0.085 nan 8.280 nan 0.000 0.555 302 L N -1.491 119.782 121.223 0.084 0.000 2.556 302 L HA 0.029 4.370 4.340 0.001 0.000 0.226 302 L C 1.985 178.841 176.870 -0.024 0.000 1.089 302 L CA 1.136 55.982 54.840 0.010 0.000 0.864 302 L CB -0.110 41.972 42.059 0.038 0.000 1.067 302 L HN 0.177 nan 8.230 nan 0.000 0.477 303 T N -4.341 110.212 114.554 -0.002 0.000 2.990 303 T HA 0.066 4.417 4.350 0.001 0.000 0.250 303 T C 0.909 175.587 174.700 -0.037 0.000 1.041 303 T CA -0.305 61.787 62.100 -0.014 0.000 1.010 303 T CB 0.257 69.150 68.868 0.041 0.000 1.003 303 T HN -0.045 nan 8.240 nan 0.000 0.499 304 K N 1.260 121.644 120.400 -0.027 0.000 2.494 304 K HA 0.293 4.614 4.320 0.001 0.000 0.273 304 K C 1.325 177.872 176.600 -0.088 0.000 0.970 304 K CA 1.128 57.395 56.287 -0.032 0.000 0.963 304 K CB -0.258 32.213 32.500 -0.048 0.000 0.913 304 K HN 0.440 nan 8.250 nan 0.000 0.502 305 G N 3.005 111.758 108.800 -0.078 0.000 2.233 305 G HA2 -0.297 3.664 3.960 0.001 0.000 0.270 305 G HA3 -0.297 3.664 3.960 0.001 0.000 0.270 305 G C -0.093 174.718 174.900 -0.148 0.000 1.011 305 G CA 0.660 45.700 45.100 -0.101 0.000 0.762 305 G HN 1.021 nan 8.290 nan 0.000 0.511 306 D N -1.773 118.493 120.400 -0.223 0.000 2.772 306 D HA -0.187 4.454 4.640 0.001 0.000 0.233 306 D C 1.688 177.880 176.300 -0.180 0.000 1.143 306 D CA 1.172 55.008 54.000 -0.273 0.000 0.700 306 D CB -1.062 39.570 40.800 -0.281 0.000 1.076 306 D HN 0.539 nan 8.370 nan 0.000 0.430 307 L N -0.507 120.630 121.223 -0.143 0.000 2.156 307 L HA -0.065 4.275 4.340 0.001 0.000 0.208 307 L C 2.597 179.401 176.870 -0.110 0.000 1.095 307 L CA 0.695 55.468 54.840 -0.111 0.000 0.770 307 L CB -0.214 41.788 42.059 -0.095 0.000 0.914 307 L HN 0.178 nan 8.230 nan 0.000 0.439 308 M N -0.228 119.305 119.600 -0.112 0.000 2.562 308 M HA 0.067 4.548 4.480 0.001 0.000 0.257 308 M C 1.146 177.378 176.300 -0.114 0.000 1.099 308 M CA 0.147 55.388 55.300 -0.098 0.000 1.099 308 M CB -0.822 31.736 32.600 -0.070 0.000 1.427 308 M HN 0.108 nan 8.290 nan 0.000 0.489 309 A N 0.397 123.133 122.820 -0.140 0.000 2.565 309 A HA 0.361 4.682 4.320 0.001 0.000 0.237 309 A C 1.459 178.973 177.584 -0.116 0.000 1.053 309 A CA 1.062 53.018 52.037 -0.135 0.000 0.755 309 A CB -0.383 18.524 19.000 -0.155 0.000 0.980 309 A HN 0.797 nan 8.150 nan 0.000 0.506 310 G N 1.978 110.719 108.800 -0.097 0.000 2.258 310 G HA2 -0.251 3.710 3.960 0.001 0.000 0.233 310 G HA3 -0.251 3.710 3.960 0.001 0.000 0.233 310 G C 0.271 175.121 174.900 -0.083 0.000 1.006 310 G CA 0.315 45.360 45.100 -0.091 0.000 0.620 310 G HN 0.937 nan 8.290 nan 0.000 0.511 311 N N -0.207 118.442 118.700 -0.085 0.000 2.399 311 N HA 0.462 5.202 4.740 0.001 0.000 0.250 311 N C -0.121 175.361 175.510 -0.046 0.000 1.272 311 N CA 0.256 53.264 53.050 -0.070 0.000 0.928 311 N CB 1.286 39.731 38.487 -0.070 0.000 1.158 311 N HN 0.163 nan 8.380 nan 0.000 0.463 312 V N 1.032 120.927 119.914 -0.031 0.000 2.715 312 V HA 0.491 4.612 4.120 0.001 0.000 0.310 312 V C 0.031 176.115 176.094 -0.016 0.000 1.054 312 V CA -0.768 61.520 62.300 -0.019 0.000 0.928 312 V CB 1.800 33.621 31.823 -0.004 0.000 1.007 312 V HN 0.302 nan 8.190 nan 0.000 0.437 313 V N 1.440 121.345 119.914 -0.016 0.000 2.815 313 V HA 1.052 5.173 4.120 0.001 0.000 0.314 313 V C 0.503 176.589 176.094 -0.012 0.000 1.064 313 V CA 0.099 62.391 62.300 -0.014 0.000 0.952 313 V CB 1.460 33.273 31.823 -0.018 0.000 1.020 313 V HN 1.191 nan 8.190 nan 0.000 0.439 314 G N 1.622 110.416 108.800 -0.010 0.000 2.561 314 G HA2 0.469 4.430 3.960 0.001 0.000 0.310 314 G HA3 0.469 4.430 3.960 0.001 0.000 0.310 314 G C -1.661 173.233 174.900 -0.009 0.000 1.292 314 G CA -0.877 44.217 45.100 -0.010 0.000 0.811 314 G HN 0.529 nan 8.290 nan 0.000 0.482 315 K N 1.864 122.259 120.400 -0.008 0.000 2.172 315 K HA 0.387 4.708 4.320 0.001 0.000 0.276 315 K C -2.190 174.408 176.600 -0.003 0.000 1.013 315 K CA -1.633 54.650 56.287 -0.007 0.000 0.913 315 K CB 1.558 34.053 32.500 -0.008 0.000 1.055 315 K HN 0.219 nan 8.250 nan 0.000 0.461 316 P HA -0.164 nan 4.420 nan 0.000 0.258 316 P C 0.539 177.840 177.300 0.001 0.000 1.172 316 P CA 1.094 64.195 63.100 0.002 0.000 0.762 316 P CB 0.593 32.295 31.700 0.004 0.000 0.764 317 G N 4.221 113.022 108.800 0.002 0.000 2.611 317 G HA2 -0.221 3.740 3.960 0.001 0.000 0.208 317 G HA3 -0.221 3.740 3.960 0.001 0.000 0.208 317 G C -0.059 174.841 174.900 -0.000 0.000 1.201 317 G CA -0.345 44.755 45.100 0.000 0.000 0.739 317 G HN 0.527 nan 8.290 nan 0.000 0.528 318 K N 1.148 121.549 120.400 0.001 0.000 2.206 318 K HA 0.685 5.006 4.320 0.001 0.000 0.268 318 K C -0.604 175.998 176.600 0.005 0.000 1.111 318 K CA 0.014 56.303 56.287 0.003 0.000 0.955 318 K CB 0.585 33.087 32.500 0.002 0.000 1.406 318 K HN 0.300 nan 8.250 nan 0.000 0.427 319 L N 2.273 123.501 121.223 0.008 0.000 2.654 319 L HA 0.533 4.873 4.340 0.001 0.000 0.257 319 L C -2.433 174.452 176.870 0.025 0.000 1.093 319 L CA -1.981 52.868 54.840 0.015 0.000 0.903 319 L CB 1.264 43.330 42.059 0.012 0.000 1.520 319 L HN 0.305 nan 8.230 nan 0.000 0.402 320 P HA 0.429 nan 4.420 nan 0.000 0.277 320 P C -2.739 174.600 177.300 0.065 0.000 1.271 320 P CA -1.379 61.768 63.100 0.078 0.000 0.795 320 P CB -0.033 31.732 31.700 0.108 0.000 1.101 321 P HA 0.190 nan 4.420 nan 0.000 0.288 321 P C -0.778 176.493 177.300 -0.048 0.000 1.267 321 P CA -0.263 62.784 63.100 -0.089 0.000 0.815 321 P CB 0.702 32.233 31.700 -0.282 0.000 0.989 322 V N 3.971 123.818 119.914 -0.111 0.000 2.686 322 V HA 0.432 4.553 4.120 0.001 0.000 0.295 322 V C -1.063 174.967 176.094 -0.106 0.000 1.057 322 V CA -0.107 62.212 62.300 0.033 0.000 1.012 322 V CB 0.184 32.021 31.823 0.023 0.000 1.006 322 V HN 0.499 nan 8.190 nan 0.000 0.477 323 W N 2.699 123.999 121.300 -0.001 0.000 2.799 323 W HA 0.617 5.277 4.660 0.001 0.000 0.349 323 W C 0.752 177.278 176.519 0.012 0.000 1.100 323 W CA -0.491 56.856 57.345 0.004 0.000 1.174 323 W CB 1.839 31.298 29.460 -0.002 0.000 1.427 323 W HN 0.422 nan 8.180 nan 0.000 0.547 324 T N -0.718 113.979 114.554 0.238 0.000 2.986 324 T HA 0.174 4.525 4.350 0.001 0.000 0.264 324 T C -0.586 174.200 174.700 0.144 0.000 0.964 324 T CA 0.397 62.590 62.100 0.154 0.000 0.895 324 T CB -0.151 68.775 68.868 0.098 0.000 1.163 324 T HN 0.370 nan 8.240 nan 0.000 0.517 325 D N 0.321 120.837 120.400 0.194 0.000 2.570 325 D HA 0.566 5.207 4.640 0.001 0.000 0.244 325 D C -1.783 174.643 176.300 0.211 0.000 1.178 325 D CA -0.450 53.644 54.000 0.156 0.000 0.881 325 D CB 2.624 43.499 40.800 0.125 0.000 1.453 325 D HN 0.042 nan 8.370 nan 0.000 0.447 326 L N 1.502 122.793 121.223 0.113 0.000 2.588 326 L HA 0.305 4.646 4.340 0.001 0.000 0.263 326 L C -0.756 176.119 176.870 0.007 0.000 0.935 326 L CA -0.465 54.402 54.840 0.045 0.000 0.891 326 L CB 1.906 43.921 42.059 -0.074 0.000 1.318 326 L HN 0.447 nan 8.230 nan 0.000 0.409 327 R N 4.176 124.681 120.500 0.010 0.000 2.532 327 R HA 0.962 5.303 4.340 0.001 0.000 0.295 327 R C -1.691 174.578 176.300 -0.053 0.000 0.968 327 R CA -0.485 55.613 56.100 -0.005 0.000 0.916 327 R CB 1.326 31.642 30.300 0.026 0.000 1.124 327 R HN 0.580 nan 8.270 nan 0.000 0.463 328 L N 1.441 122.628 121.223 -0.060 0.000 2.350 328 L HA 0.441 4.782 4.340 0.001 0.000 0.260 328 L C -0.591 176.229 176.870 -0.084 0.000 1.015 328 L CA -0.971 53.821 54.840 -0.080 0.000 0.821 328 L CB 2.370 44.376 42.059 -0.089 0.000 1.370 328 L HN 0.741 nan 8.230 nan 0.000 0.416 329 E N 1.397 121.543 120.200 -0.089 0.000 1.993 329 E HA 0.321 4.672 4.350 0.001 0.000 0.271 329 E C -1.254 175.205 176.600 -0.235 0.000 1.008 329 E CA -0.554 55.766 56.400 -0.132 0.000 0.814 329 E CB 1.115 30.780 29.700 -0.057 0.000 1.098 329 E HN 0.323 nan 8.360 nan 0.000 0.407 330 V N 5.033 124.778 119.914 -0.282 0.000 2.637 330 V HA 0.065 4.186 4.120 0.001 0.000 0.296 330 V C 0.099 175.857 176.094 -0.559 0.000 1.046 330 V CA 0.081 62.185 62.300 -0.327 0.000 1.066 330 V CB 0.799 32.500 31.823 -0.203 0.000 0.968 330 V HN 0.654 nan 8.190 nan 0.000 0.483 331 H N 4.961 123.776 119.070 -0.426 0.000 3.036 331 H HA 0.382 4.939 4.556 0.001 0.000 0.295 331 H C -0.497 174.658 175.328 -0.287 0.000 1.124 331 H CA -0.491 55.302 56.048 -0.425 0.000 1.507 331 H CB 1.303 30.607 29.762 -0.764 0.000 1.591 331 H HN 0.473 nan 8.280 nan 0.000 0.510 332 L N 3.599 124.795 121.223 -0.044 0.000 2.439 332 L HA 0.196 4.537 4.340 0.001 0.000 0.269 332 L C 0.570 177.488 176.870 0.081 0.000 1.179 332 L CA -0.180 54.670 54.840 0.016 0.000 0.828 332 L CB 0.752 42.814 42.059 0.005 0.000 1.106 332 L HN 0.293 nan 8.230 nan 0.000 0.467 333 L N 1.831 123.117 121.223 0.105 0.000 2.360 333 L HA 0.269 4.610 4.340 0.001 0.000 0.271 333 L C 0.216 177.133 176.870 0.079 0.000 1.057 333 L CA -0.721 54.190 54.840 0.119 0.000 0.803 333 L CB 1.276 43.415 42.059 0.132 0.000 1.207 333 L HN 0.629 nan 8.230 nan 0.000 0.445 334 E N 1.864 122.108 120.200 0.074 0.000 1.998 334 E HA 0.279 4.630 4.350 0.001 0.000 0.257 334 E C -0.831 175.801 176.600 0.053 0.000 1.038 334 E CA -0.612 55.821 56.400 0.055 0.000 0.869 334 E CB 0.335 30.066 29.700 0.051 0.000 1.135 334 E HN 0.369 nan 8.360 nan 0.000 0.430 335 R N 1.769 122.298 120.500 0.048 0.000 2.457 335 R HA 0.254 4.595 4.340 0.001 0.000 0.284 335 R C 0.698 177.014 176.300 0.026 0.000 1.024 335 R CA -0.378 55.749 56.100 0.046 0.000 1.025 335 R CB 1.404 31.736 30.300 0.053 0.000 1.063 335 R HN 0.480 nan 8.270 nan 0.000 0.493 336 V N -0.897 119.024 119.914 0.012 0.000 3.455 336 V HA 0.089 4.210 4.120 0.001 0.000 0.250 336 V C 0.890 176.961 176.094 -0.039 0.000 1.230 336 V CA -0.120 62.173 62.300 -0.013 0.000 1.105 336 V CB 0.402 32.212 31.823 -0.021 0.000 0.850 336 V HN 0.459 nan 8.190 nan 0.000 0.461 337 V N 2.771 122.650 119.914 -0.058 0.000 2.455 337 V HA 0.787 4.908 4.120 0.001 0.000 0.273 337 V C 0.336 176.403 176.094 -0.045 0.000 1.045 337 V CA 1.181 63.419 62.300 -0.104 0.000 0.976 337 V CB -0.006 31.666 31.823 -0.251 0.000 0.993 337 V HN 1.091 nan 8.190 nan 0.000 0.475 338 G N 4.581 113.353 108.800 -0.046 0.000 2.302 338 G HA2 0.327 4.287 3.960 0.001 0.000 0.264 338 G HA3 0.327 4.287 3.960 0.001 0.000 0.264 338 G C -0.378 174.510 174.900 -0.020 0.000 1.335 338 G CA -0.102 44.985 45.100 -0.021 0.000 0.982 338 G HN 1.695 nan 8.290 nan 0.000 0.473 339 T N -1.918 112.629 114.554 -0.012 0.000 2.863 339 T HA 0.587 4.938 4.350 0.001 0.000 0.285 339 T C 1.308 176.003 174.700 -0.008 0.000 1.009 339 T CA 0.724 62.816 62.100 -0.012 0.000 0.989 339 T CB 2.157 71.017 68.868 -0.012 0.000 1.004 339 T HN 1.291 nan 8.240 nan 0.000 0.455 340 E N 1.978 122.173 120.200 -0.008 0.000 2.200 340 E HA -0.381 3.970 4.350 0.001 0.000 0.211 340 E C 1.483 178.081 176.600 -0.004 0.000 1.048 340 E CA 2.076 58.473 56.400 -0.005 0.000 0.851 340 E CB -0.677 29.019 29.700 -0.006 0.000 0.747 340 E HN 0.745 nan 8.360 nan 0.000 0.462 341 Q N 1.397 121.194 119.800 -0.006 0.000 1.927 341 Q HA -0.210 4.131 4.340 0.001 0.000 0.210 341 Q C 2.116 178.114 176.000 -0.003 0.000 1.001 341 Q CA 2.566 58.365 55.803 -0.007 0.000 0.862 341 Q CB -0.840 27.891 28.738 -0.011 0.000 0.934 341 Q HN 0.398 nan 8.270 nan 0.000 0.420 342 E N 0.245 120.442 120.200 -0.004 0.000 2.136 342 E HA -0.214 4.137 4.350 0.001 0.000 0.202 342 E C 2.041 178.647 176.600 0.010 0.000 1.019 342 E CA 1.565 57.967 56.400 0.002 0.000 0.819 342 E CB -0.510 29.191 29.700 0.003 0.000 0.739 342 E HN 0.303 nan 8.360 nan 0.000 0.458 343 L N 0.641 121.868 121.223 0.007 0.000 1.943 343 L HA -0.193 4.148 4.340 0.001 0.000 0.215 343 L C 0.779 177.657 176.870 0.013 0.000 1.074 343 L CA 1.662 56.508 54.840 0.011 0.000 0.759 343 L CB -0.480 41.581 42.059 0.005 0.000 0.888 343 L HN 0.037 nan 8.230 nan 0.000 0.433 344 N N -0.416 118.289 118.700 0.009 0.000 2.498 344 N HA 0.067 4.808 4.740 0.001 0.000 0.277 344 N C -0.633 174.883 175.510 0.010 0.000 1.208 344 N CA -0.095 52.961 53.050 0.010 0.000 1.029 344 N CB 0.220 38.710 38.487 0.006 0.000 1.403 344 N HN 0.140 nan 8.380 nan 0.000 0.500 345 V N 2.903 122.827 119.914 0.016 0.000 2.617 345 V HA -0.021 4.100 4.120 0.001 0.000 0.304 345 V C 0.244 176.344 176.094 0.011 0.000 1.040 345 V CA 0.112 62.422 62.300 0.017 0.000 1.149 345 V CB 0.325 32.163 31.823 0.024 0.000 0.914 345 V HN 0.567 nan 8.190 nan 0.000 0.487 346 E N 8.387 128.592 120.200 0.008 0.000 2.331 346 E HA 0.356 4.707 4.350 0.001 0.000 0.272 346 E C -2.243 174.359 176.600 0.004 0.000 1.036 346 E CA -1.572 54.830 56.400 0.004 0.000 0.864 346 E CB 1.165 30.866 29.700 0.002 0.000 1.035 346 E HN 0.653 nan 8.360 nan 0.000 0.408 347 P HA 0.071 nan 4.420 nan 0.000 0.269 347 P C 0.151 177.450 177.300 -0.002 0.000 1.215 347 P CA -0.029 63.067 63.100 -0.006 0.000 0.780 347 P CB 0.581 32.273 31.700 -0.013 0.000 0.898 348 I N 0.955 121.523 120.570 -0.004 0.000 2.880 348 I HA -0.058 4.113 4.170 0.001 0.000 0.296 348 I C 1.271 177.388 176.117 0.000 0.000 1.220 348 I CA 0.790 62.092 61.300 0.003 0.000 1.435 348 I CB -0.275 37.723 38.000 -0.003 0.000 1.339 348 I HN 0.305 nan 8.210 nan 0.000 0.583 349 K N 4.991 125.395 120.400 0.007 0.000 2.203 349 K HA 0.483 4.804 4.320 0.001 0.000 0.251 349 K C -0.519 176.085 176.600 0.008 0.000 0.944 349 K CA -0.809 55.482 56.287 0.005 0.000 0.829 349 K CB 1.215 33.719 32.500 0.007 0.000 1.125 349 K HN 0.337 nan 8.250 nan 0.000 0.430 350 R N 2.337 122.840 120.500 0.005 0.000 2.585 350 R HA -0.041 4.300 4.340 0.001 0.000 0.275 350 R C -0.081 176.226 176.300 0.012 0.000 1.018 350 R CA 0.902 57.006 56.100 0.007 0.000 1.072 350 R CB 0.125 30.428 30.300 0.005 0.000 0.953 350 R HN 0.699 nan 8.270 nan 0.000 0.419 351 K N -0.403 120.006 120.400 0.016 0.000 3.548 351 K HA -0.230 4.091 4.320 0.001 0.000 0.296 351 K C -0.303 176.314 176.600 0.028 0.000 1.324 351 K CA 1.358 57.658 56.287 0.021 0.000 0.976 351 K CB -0.700 31.811 32.500 0.017 0.000 1.294 351 K HN 0.724 nan 8.250 nan 0.000 0.464 352 E N 0.458 120.677 120.200 0.032 0.000 2.349 352 E HA 0.281 4.632 4.350 0.001 0.000 0.262 352 E C -0.788 175.851 176.600 0.065 0.000 1.088 352 E CA -0.423 56.005 56.400 0.047 0.000 0.899 352 E CB 0.954 30.681 29.700 0.046 0.000 1.044 352 E HN 0.049 nan 8.360 nan 0.000 0.420 353 V N 5.493 125.467 119.914 0.099 0.000 2.277 353 V HA 0.227 4.348 4.120 0.001 0.000 0.269 353 V C 0.012 176.225 176.094 0.198 0.000 1.036 353 V CA -0.400 61.977 62.300 0.128 0.000 0.821 353 V CB 0.257 32.170 31.823 0.149 0.000 1.052 353 V HN 0.553 nan 8.190 nan 0.000 0.462 354 L N 4.312 125.602 121.223 0.112 0.000 2.439 354 L HA 0.533 4.874 4.340 0.001 0.000 0.259 354 L C -0.284 176.528 176.870 -0.096 0.000 1.129 354 L CA -0.774 54.119 54.840 0.088 0.000 0.803 354 L CB 1.159 43.242 42.059 0.041 0.000 1.161 354 L HN 0.380 nan 8.230 nan 0.000 0.462 355 L N 2.552 123.621 121.223 -0.256 0.000 2.272 355 L HA 0.505 4.846 4.340 0.001 0.000 0.289 355 L C -0.740 175.971 176.870 -0.265 0.000 1.032 355 L CA 0.074 54.606 54.840 -0.513 0.000 0.810 355 L CB 0.882 42.314 42.059 -1.044 0.000 1.205 355 L HN 0.341 nan 8.230 nan 0.000 0.422 356 L N 5.318 126.410 121.223 -0.217 0.000 2.334 356 L HA 0.596 4.937 4.340 0.001 0.000 0.276 356 L C -0.399 176.387 176.870 -0.140 0.000 1.014 356 L CA -0.628 54.126 54.840 -0.143 0.000 0.815 356 L CB 1.714 43.705 42.059 -0.112 0.000 1.268 356 L HN 0.587 nan 8.230 nan 0.000 0.428 357 N N 2.208 120.844 118.700 -0.107 0.000 2.410 357 N HA 0.480 5.221 4.740 0.001 0.000 0.287 357 N C -1.662 173.802 175.510 -0.076 0.000 1.044 357 N CA -0.185 52.809 53.050 -0.094 0.000 0.881 357 N CB 3.292 41.729 38.487 -0.084 0.000 1.405 357 N HN 0.246 nan 8.380 nan 0.000 0.490 358 V N 1.543 121.409 119.914 -0.079 0.000 2.733 358 V HA 0.683 4.803 4.120 0.001 0.000 0.306 358 V C 0.777 176.835 176.094 -0.060 0.000 1.084 358 V CA 0.623 62.878 62.300 -0.075 0.000 0.905 358 V CB 0.937 32.697 31.823 -0.104 0.000 1.010 358 V HN 0.940 nan 8.190 nan 0.000 0.424 359 G N 5.569 114.342 108.800 -0.045 0.000 2.596 359 G HA2 -0.349 3.612 3.960 0.001 0.000 0.304 359 G HA3 -0.349 3.612 3.960 0.001 0.000 0.304 359 G C 0.840 175.723 174.900 -0.028 0.000 1.189 359 G CA 1.279 46.361 45.100 -0.030 0.000 0.986 359 G HN 2.069 nan 8.290 nan 0.000 0.548 360 T N -1.367 113.167 114.554 -0.033 0.000 3.084 360 T HA 0.720 5.071 4.350 0.001 0.000 0.270 360 T C 0.655 175.321 174.700 -0.057 0.000 1.008 360 T CA 1.277 63.356 62.100 -0.035 0.000 0.900 360 T CB 0.548 69.397 68.868 -0.031 0.000 1.084 360 T HN 1.888 nan 8.240 nan 0.000 0.538 361 A N 1.995 124.775 122.820 -0.066 0.000 2.327 361 A HA 0.763 5.084 4.320 0.001 0.000 0.283 361 A C 0.196 177.725 177.584 -0.093 0.000 1.127 361 A CA -0.974 51.013 52.037 -0.084 0.000 0.810 361 A CB 0.604 19.554 19.000 -0.084 0.000 1.066 361 A HN 0.577 nan 8.150 nan 0.000 0.492 362 R N 1.194 121.631 120.500 -0.106 0.000 2.502 362 R HA 0.637 4.978 4.340 0.001 0.000 0.300 362 R C -1.283 174.939 176.300 -0.130 0.000 0.984 362 R CA -0.009 56.016 56.100 -0.125 0.000 0.882 362 R CB 1.759 31.982 30.300 -0.128 0.000 1.180 362 R HN 0.750 nan 8.270 nan 0.000 0.444 363 T N 3.745 118.215 114.554 -0.140 0.000 2.889 363 T HA 0.400 4.751 4.350 0.001 0.000 0.315 363 T C -0.797 173.819 174.700 -0.140 0.000 1.291 363 T CA -0.783 61.245 62.100 -0.120 0.000 1.028 363 T CB 1.261 70.079 68.868 -0.084 0.000 1.235 363 T HN 0.476 nan 8.240 nan 0.000 0.491 364 M N 2.419 121.952 119.600 -0.111 0.000 2.274 364 M HA 0.546 5.027 4.480 0.001 0.000 0.344 364 M C 0.719 176.990 176.300 -0.049 0.000 1.161 364 M CA -0.363 54.876 55.300 -0.101 0.000 1.126 364 M CB 0.888 33.459 32.600 -0.049 0.000 1.522 364 M HN 0.851 nan 8.290 nan 0.000 0.461 365 G N 1.922 110.701 108.800 -0.034 0.000 2.638 365 G HA2 0.616 4.576 3.960 0.001 0.000 0.302 365 G HA3 0.616 4.576 3.960 0.001 0.000 0.302 365 G C -2.153 172.755 174.900 0.014 0.000 1.365 365 G CA -0.514 44.580 45.100 -0.009 0.000 0.987 365 G HN 0.570 nan 8.290 nan 0.000 0.495 366 L N 2.656 123.891 121.223 0.021 0.000 2.280 366 L HA 0.569 4.910 4.340 0.001 0.000 0.287 366 L C 0.016 176.899 176.870 0.022 0.000 1.023 366 L CA -0.703 54.154 54.840 0.028 0.000 0.819 366 L CB 1.637 43.715 42.059 0.030 0.000 1.212 366 L HN 0.288 nan 8.230 nan 0.000 0.420 367 V N 4.649 124.576 119.914 0.021 0.000 2.425 367 V HA 0.135 4.256 4.120 0.001 0.000 0.276 367 V C 1.286 177.389 176.094 0.014 0.000 1.017 367 V CA 0.749 63.057 62.300 0.014 0.000 1.062 367 V CB 0.201 32.031 31.823 0.012 0.000 0.997 367 V HN 0.954 nan 8.190 nan 0.000 0.476 368 T N 1.175 115.737 114.554 0.013 0.000 3.182 368 T HA 0.702 5.053 4.350 0.001 0.000 0.277 368 T C 0.021 174.728 174.700 0.011 0.000 1.013 368 T CA 0.338 62.446 62.100 0.014 0.000 0.900 368 T CB 0.266 69.145 68.868 0.018 0.000 1.098 368 T HN 1.151 nan 8.240 nan 0.000 0.543 369 A N 0.580 123.404 122.820 0.006 0.000 2.590 369 A HA 0.682 5.003 4.320 0.001 0.000 0.294 369 A C -2.381 175.200 177.584 -0.005 0.000 1.046 369 A CA -0.799 51.239 52.037 0.002 0.000 0.684 369 A CB 0.891 19.893 19.000 0.005 0.000 1.279 369 A HN 0.265 nan 8.150 nan 0.000 0.415 370 L N 0.531 121.750 121.223 -0.007 0.000 2.422 370 L HA 0.884 5.225 4.340 0.001 0.000 0.264 370 L C 0.640 177.500 176.870 -0.016 0.000 0.984 370 L CA 0.636 55.468 54.840 -0.014 0.000 0.819 370 L CB 2.104 44.156 42.059 -0.012 0.000 1.330 370 L HN 1.422 nan 8.230 nan 0.000 0.410 371 G N 0.771 109.556 108.800 -0.025 0.000 2.911 371 G HA2 0.373 4.334 3.960 0.001 0.000 0.299 371 G HA3 0.373 4.334 3.960 0.001 0.000 0.299 371 G C -1.361 173.518 174.900 -0.036 0.000 1.283 371 G CA -0.639 44.445 45.100 -0.026 0.000 0.805 371 G HN 0.316 nan 8.290 nan 0.000 0.548 372 K N 1.172 121.549 120.400 -0.038 0.000 2.250 372 K HA 0.306 4.627 4.320 0.001 0.000 0.280 372 K C -0.715 175.842 176.600 -0.071 0.000 1.098 372 K CA 0.003 56.262 56.287 -0.046 0.000 0.916 372 K CB 0.085 32.564 32.500 -0.035 0.000 1.209 372 K HN 0.420 nan 8.250 nan 0.000 0.461 373 D N 2.070 122.415 120.400 -0.092 0.000 2.746 373 D HA -0.207 4.434 4.640 0.001 0.000 0.236 373 D C -0.456 175.744 176.300 -0.166 0.000 1.129 373 D CA 1.214 55.124 54.000 -0.151 0.000 0.691 373 D CB -0.784 39.907 40.800 -0.182 0.000 1.077 373 D HN 0.787 nan 8.370 nan 0.000 0.432 374 E N -0.052 120.080 120.200 -0.115 0.000 2.380 374 E HA 0.561 4.912 4.350 0.001 0.000 0.281 374 E C -1.093 175.467 176.600 -0.067 0.000 0.999 374 E CA -0.920 55.423 56.400 -0.095 0.000 0.800 374 E CB 1.992 31.651 29.700 -0.068 0.000 1.228 374 E HN 0.253 nan 8.360 nan 0.000 0.436 375 I N -1.290 119.246 120.570 -0.057 0.000 3.195 375 I HA 0.666 4.837 4.170 0.001 0.000 0.313 375 I C -1.012 175.090 176.117 -0.025 0.000 1.237 375 I CA -1.061 60.217 61.300 -0.038 0.000 0.963 375 I CB 2.337 40.313 38.000 -0.039 0.000 1.278 375 I HN 0.493 nan 8.210 nan 0.000 0.460 376 E N 1.409 121.602 120.200 -0.011 0.000 2.263 376 E HA 0.861 5.212 4.350 0.001 0.000 0.264 376 E C -1.724 174.878 176.600 0.003 0.000 0.923 376 E CA -0.662 55.739 56.400 0.002 0.000 0.802 376 E CB 2.586 32.294 29.700 0.013 0.000 1.228 376 E HN 0.545 nan 8.360 nan 0.000 0.417 377 L N 1.768 122.998 121.223 0.011 0.000 2.505 377 L HA 0.417 4.758 4.340 0.001 0.000 0.259 377 L C -1.048 175.838 176.870 0.027 0.000 0.952 377 L CA -0.704 54.142 54.840 0.011 0.000 0.840 377 L CB 2.010 44.065 42.059 -0.006 0.000 1.358 377 L HN 0.310 nan 8.230 nan 0.000 0.409 378 K N 2.505 122.923 120.400 0.029 0.000 2.159 378 K HA 0.690 5.011 4.320 0.001 0.000 0.266 378 K C -1.260 175.361 176.600 0.036 0.000 0.975 378 K CA -0.489 55.822 56.287 0.041 0.000 0.865 378 K CB 0.990 33.513 32.500 0.038 0.000 1.087 378 K HN 0.503 nan 8.250 nan 0.000 0.446 379 L N 4.486 125.738 121.223 0.049 0.000 2.312 379 L HA 0.179 4.520 4.340 0.001 0.000 0.281 379 L C 1.511 178.408 176.870 0.046 0.000 1.070 379 L CA -0.334 54.529 54.840 0.038 0.000 0.805 379 L CB 1.517 43.606 42.059 0.050 0.000 1.174 379 L HN 0.837 nan 8.230 nan 0.000 0.434 380 Q N 3.335 123.151 119.800 0.027 0.000 2.172 380 Q HA 0.011 4.352 4.340 0.001 0.000 0.200 380 Q C -0.068 175.971 176.000 0.065 0.000 0.964 380 Q CA 1.036 56.862 55.803 0.037 0.000 0.855 380 Q CB 0.319 29.064 28.738 0.012 0.000 0.918 380 Q HN 0.630 nan 8.270 nan 0.000 0.444 381 I N -0.017 120.575 120.570 0.037 0.000 2.607 381 I HA 0.401 4.572 4.170 0.001 0.000 0.290 381 I C -2.553 173.557 176.117 -0.011 0.000 1.129 381 I CA -2.799 58.514 61.300 0.021 0.000 1.042 381 I CB 1.980 39.933 38.000 -0.078 0.000 1.242 381 I HN -0.199 nan 8.210 nan 0.000 0.421 382 P HA 0.052 nan 4.420 nan 0.000 0.266 382 P C -0.723 176.558 177.300 -0.031 0.000 1.195 382 P CA -0.119 63.002 63.100 0.034 0.000 0.768 382 P CB 0.652 32.401 31.700 0.083 0.000 0.838 383 V N 1.748 121.694 119.914 0.053 0.000 2.483 383 V HA 0.372 4.493 4.120 0.001 0.000 0.297 383 V C -0.464 175.711 176.094 0.135 0.000 1.027 383 V CA -1.030 61.283 62.300 0.023 0.000 0.855 383 V CB 1.162 32.964 31.823 -0.034 0.000 0.995 383 V HN 0.691 nan 8.190 nan 0.000 0.424 384 C N 6.298 125.652 119.300 0.090 0.000 2.540 384 C HA 0.829 5.289 4.460 0.001 0.000 0.377 384 C C 0.671 175.748 174.990 0.145 0.000 1.274 384 C CA 0.712 59.820 59.018 0.151 0.000 1.718 384 C CB -1.405 26.375 27.740 0.067 0.000 2.391 384 C HN 1.671 nan 8.230 nan 0.000 0.565 385 A N 5.087 128.074 122.820 0.278 0.000 2.572 385 A HA 0.690 5.011 4.320 0.001 0.000 0.295 385 A C -1.155 176.605 177.584 0.293 0.000 1.072 385 A CA -0.491 51.629 52.037 0.138 0.000 0.691 385 A CB 1.042 19.967 19.000 -0.124 0.000 1.291 385 A HN 0.746 nan 8.150 nan 0.000 0.404 386 E N 2.201 122.490 120.200 0.149 0.000 2.259 386 E HA 0.484 4.835 4.350 0.001 0.000 0.281 386 E C -2.331 174.351 176.600 0.137 0.000 1.027 386 E CA -1.787 54.717 56.400 0.172 0.000 0.838 386 E CB 1.003 30.759 29.700 0.093 0.000 1.066 386 E HN 0.430 nan 8.360 nan 0.000 0.401 387 P HA 0.081 nan 4.420 nan 0.000 0.269 387 P C 0.452 177.790 177.300 0.064 0.000 1.209 387 P CA 0.593 63.783 63.100 0.150 0.000 0.776 387 P CB 0.926 32.809 31.700 0.305 0.000 0.876 388 G N 1.248 110.056 108.800 0.014 0.000 2.195 388 G HA2 -0.208 3.753 3.960 0.001 0.000 0.246 388 G HA3 -0.208 3.753 3.960 0.001 0.000 0.246 388 G C 0.071 174.975 174.900 0.007 0.000 0.984 388 G CA -0.180 44.932 45.100 0.021 0.000 0.633 388 G HN 0.582 nan 8.290 nan 0.000 0.525 389 E N 0.338 120.526 120.200 -0.019 0.000 2.366 389 E HA 0.434 4.785 4.350 0.001 0.000 0.266 389 E C 0.623 177.205 176.600 -0.029 0.000 1.051 389 E CA -0.592 55.792 56.400 -0.026 0.000 0.884 389 E CB 0.768 30.442 29.700 -0.043 0.000 1.006 389 E HN 0.318 nan 8.360 nan 0.000 0.417 390 R N 1.501 121.995 120.500 -0.010 0.000 2.357 390 R HA 0.296 4.637 4.340 0.001 0.000 0.296 390 R C -1.169 175.132 176.300 0.001 0.000 1.052 390 R CA -0.353 55.766 56.100 0.031 0.000 0.988 390 R CB 0.754 31.058 30.300 0.007 0.000 1.025 390 R HN 0.226 nan 8.270 nan 0.000 0.469 391 V N 3.252 123.186 119.914 0.033 0.000 2.540 391 V HA 0.462 4.583 4.120 0.001 0.000 0.302 391 V C -0.293 175.828 176.094 0.045 0.000 1.035 391 V CA -0.986 61.308 62.300 -0.010 0.000 0.873 391 V CB 1.718 33.499 31.823 -0.070 0.000 0.992 391 V HN 0.950 nan 8.190 nan 0.000 0.428 392 A N 6.213 129.038 122.820 0.009 0.000 2.354 392 A HA 0.724 5.044 4.320 0.001 0.000 0.281 392 A C -0.382 177.205 177.584 0.004 0.000 1.174 392 A CA -0.144 51.909 52.037 0.026 0.000 0.828 392 A CB -0.074 18.918 19.000 -0.014 0.000 1.099 392 A HN 0.764 nan 8.150 nan 0.000 0.516 393 I N 2.483 123.076 120.570 0.038 0.000 2.339 393 I HA 0.287 4.458 4.170 0.001 0.000 0.290 393 I C -0.095 176.040 176.117 0.030 0.000 0.994 393 I CA 0.008 61.315 61.300 0.013 0.000 1.191 393 I CB 1.830 39.840 38.000 0.016 0.000 1.343 393 I HN 0.545 nan 8.210 nan 0.000 0.458 394 S N 6.354 122.061 115.700 0.013 0.000 2.532 394 S HA 0.534 5.005 4.470 0.001 0.000 0.299 394 S C -0.486 174.239 174.600 0.207 0.000 1.105 394 S CA -0.753 57.496 58.200 0.083 0.000 1.018 394 S CB 2.176 65.396 63.200 0.034 0.000 1.021 394 S HN 0.566 nan 8.310 nan 0.000 0.483 395 R N 1.552 122.212 120.500 0.267 0.000 2.668 395 R HA 0.342 4.683 4.340 0.001 0.000 0.279 395 R C 1.136 177.642 176.300 0.342 0.000 0.976 395 R CA -0.526 55.765 56.100 0.317 0.000 0.978 395 R CB 0.945 31.334 30.300 0.150 0.000 1.133 395 R HN 0.818 nan 8.270 nan 0.000 0.484 396 Q N 2.994 122.855 119.800 0.102 0.000 1.889 396 Q HA -0.056 4.285 4.340 0.001 0.000 0.211 396 Q C -0.090 175.768 176.000 -0.237 0.000 0.988 396 Q CA 2.127 57.673 55.803 -0.429 0.000 0.861 396 Q CB -0.058 28.161 28.738 -0.865 0.000 0.922 396 Q HN 0.710 nan 8.270 nan 0.000 0.425 397 I N 0.169 120.636 120.570 -0.172 0.000 6.681 397 I HA -0.318 3.853 4.170 0.001 0.000 0.126 397 I C 0.385 176.421 176.117 -0.136 0.000 1.829 397 I CA 0.211 61.445 61.300 -0.109 0.000 2.038 397 I CB -1.748 36.221 38.000 -0.050 0.000 3.527 397 I HN 0.835 nan 8.210 nan 0.000 0.169 398 G N 2.795 111.504 108.800 -0.152 0.000 2.603 398 G HA2 -0.283 3.678 3.960 0.001 0.000 0.245 398 G HA3 -0.283 3.678 3.960 0.001 0.000 0.245 398 G C 0.432 175.216 174.900 -0.193 0.000 1.195 398 G CA 0.310 45.327 45.100 -0.138 0.000 0.953 398 G HN 0.525 nan 8.290 nan 0.000 0.566 399 S N 1.045 116.644 115.700 -0.168 0.000 2.492 399 S HA 0.265 4.736 4.470 0.001 0.000 0.218 399 S C 1.360 175.808 174.600 -0.254 0.000 1.016 399 S CA 0.529 58.620 58.200 -0.183 0.000 0.916 399 S CB 0.067 63.206 63.200 -0.102 0.000 0.791 399 S HN 0.584 nan 8.310 nan 0.000 0.513 400 R N 0.047 120.414 120.500 -0.222 0.000 2.517 400 R HA 0.364 4.705 4.340 0.001 0.000 0.250 400 R C -1.136 174.961 176.300 -0.339 0.000 1.213 400 R CA -0.570 55.418 56.100 -0.187 0.000 1.146 400 R CB 0.044 30.316 30.300 -0.048 0.000 1.279 400 R HN 0.257 nan 8.270 nan 0.000 0.597 401 W N 0.507 121.808 121.300 0.003 0.000 2.475 401 W HA 0.431 5.092 4.660 0.002 0.000 0.320 401 W C 0.389 176.910 176.519 0.003 0.000 1.022 401 W CA -0.622 56.724 57.345 0.002 0.000 1.240 401 W CB 1.232 30.692 29.460 -0.000 0.000 1.328 401 W HN 0.165 nan 8.180 nan 0.000 0.439 402 R N 3.398 124.045 120.500 0.246 0.000 2.460 402 R HA 0.557 4.898 4.340 0.001 0.000 0.303 402 R C -0.964 175.423 176.300 0.144 0.000 0.968 402 R CA -1.034 55.156 56.100 0.150 0.000 0.889 402 R CB 1.328 31.681 30.300 0.088 0.000 1.123 402 R HN 0.609 nan 8.270 nan 0.000 0.455 403 L N 6.525 127.807 121.223 0.098 0.000 2.361 403 L HA 0.195 4.535 4.340 0.001 0.000 0.278 403 L C 0.560 177.477 176.870 0.078 0.000 1.113 403 L CA 0.475 55.361 54.840 0.076 0.000 0.849 403 L CB 0.796 42.880 42.059 0.041 0.000 1.155 403 L HN 0.809 nan 8.230 nan 0.000 0.452 404 I N 1.943 122.562 120.570 0.082 0.000 3.939 404 I HA 0.640 4.811 4.170 0.001 0.000 0.313 404 I C 0.893 177.059 176.117 0.081 0.000 1.274 404 I CA 0.336 61.680 61.300 0.073 0.000 1.301 404 I CB -0.072 37.966 38.000 0.063 0.000 1.105 404 I HN 0.643 nan 8.210 nan 0.000 0.427 405 G N 0.758 109.619 108.800 0.102 0.000 2.364 405 G HA2 0.442 4.403 3.960 0.001 0.000 0.286 405 G HA3 0.442 4.403 3.960 0.001 0.000 0.286 405 G C -2.035 173.001 174.900 0.226 0.000 1.241 405 G CA -0.103 45.087 45.100 0.151 0.000 0.887 405 G HN 0.308 nan 8.290 nan 0.000 0.484 406 Y N -1.682 118.640 120.300 0.037 0.000 2.609 406 Y HA 0.827 5.378 4.550 0.001 0.000 0.336 406 Y C 0.000 175.923 175.900 0.039 0.000 1.129 406 Y CA -0.926 57.186 58.100 0.021 0.000 1.040 406 Y CB 1.180 39.648 38.460 0.012 0.000 1.310 406 Y HN 1.209 nan 8.280 nan 0.000 0.460 407 G N 1.259 110.079 108.800 0.033 0.000 2.600 407 G HA2 0.701 4.662 3.960 0.001 0.000 0.303 407 G HA3 0.701 4.662 3.960 0.001 0.000 0.303 407 G C -1.785 173.141 174.900 0.043 0.000 1.253 407 G CA -1.265 43.798 45.100 -0.063 0.000 0.974 407 G HN 0.738 nan 8.290 nan 0.000 0.483 408 I N 1.062 121.634 120.570 0.003 0.000 2.382 408 I HA 0.266 4.437 4.170 0.001 0.000 0.286 408 I C -0.006 176.084 176.117 -0.045 0.000 1.002 408 I CA -0.579 60.738 61.300 0.028 0.000 1.135 408 I CB 1.916 39.962 38.000 0.077 0.000 1.288 408 I HN 0.244 nan 8.210 nan 0.000 0.448 409 I N 7.119 127.628 120.570 -0.102 0.000 2.828 409 I HA -0.061 4.110 4.170 0.001 0.000 0.292 409 I C 0.504 176.563 176.117 -0.095 0.000 1.206 409 I CA 0.796 61.972 61.300 -0.206 0.000 1.420 409 I CB -0.091 37.690 38.000 -0.366 0.000 1.368 409 I HN 0.498 nan 8.210 nan 0.000 0.556 410 K N 5.409 125.772 120.400 -0.062 0.000 2.346 410 K HA 0.520 4.841 4.320 0.001 0.000 0.238 410 K C -0.790 175.901 176.600 0.151 0.000 1.039 410 K CA -0.993 55.319 56.287 0.041 0.000 0.861 410 K CB 1.439 33.956 32.500 0.027 0.000 1.278 410 K HN 0.370 nan 8.250 nan 0.000 0.460 411 E N 0.626 120.934 120.200 0.180 0.000 2.242 411 E HA 0.327 4.678 4.350 0.001 0.000 0.275 411 E C -0.477 176.223 176.600 0.167 0.000 1.002 411 E CA -0.366 56.180 56.400 0.244 0.000 0.841 411 E CB 1.106 30.900 29.700 0.157 0.000 1.109 411 E HN 0.296 nan 8.360 nan 0.000 0.394 412 L N 0.000 121.330 121.223 0.179 0.000 2.949 412 L HA 0.000 4.341 4.340 0.001 0.000 0.249 412 L CA 0.000 54.908 54.840 0.113 0.000 0.813 412 L CB 0.000 42.133 42.059 0.124 0.000 0.961 412 L HN 0.000 nan 8.230 nan 0.000 0.502