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 3gfg_1_H DATA FIRST_RESID 10 DATA SEQUENCE KVDTIKVGIL GYGLSGSVFH GPLLDVLDEY QISKIMTSRT EEVKRDFPDA DATA SEQUENCE EVVHELEEIT NDPAIELVIV TTPSGLHYEH TMACIQAGKH VVMEKPMTAT DATA SEQUENCE AEEGETLKRA ADEKGVLLSV YHNRRWDNDF LTIKKLISEG SLEDINTYQV DATA SEQUENCE SYNRYRPEVQ XXXXXXXXXA TGTLYDLGSH IIDQTLHLFG MPKAVTANVM DATA SEQUENCE AQRENAETVD YFHLTLDYGK LQAILYGGSI VPANGPRYQI HGKDSSFIKY DATA SEQUENCE GIDGQEDALR AGRKPEDDSW GADVPEFYGK LTTIRGSDKK TETIPSVNGS DATA SEQUENCE YLTYYRKIAE SIREGAALPV TAEEGINVIR IIEAAMESSK EKRTIMLE 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.590 176.600 -0.017 0.000 0.988 10 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 10 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 11 V N 4.319 124.220 119.914 -0.022 0.000 2.223 11 V HA 0.174 4.292 4.120 -0.003 0.000 0.249 11 V C -0.574 175.500 176.094 -0.033 0.000 1.233 11 V CA -0.053 62.229 62.300 -0.031 0.000 1.131 11 V CB 0.189 31.990 31.823 -0.036 0.000 1.298 11 V HN 0.220 nan 8.190 nan 0.000 0.498 12 D N 2.250 122.631 120.400 -0.031 0.000 2.387 12 D HA 0.262 4.900 4.640 -0.003 0.000 0.251 12 D C 0.801 177.074 176.300 -0.045 0.000 1.141 12 D CA -0.018 53.963 54.000 -0.031 0.000 0.987 12 D CB 1.336 42.122 40.800 -0.022 0.000 1.116 12 D HN 0.536 nan 8.370 nan 0.000 0.491 13 T N -1.454 113.074 114.554 -0.044 0.000 2.937 13 T HA 0.162 4.511 4.350 -0.003 0.000 0.316 13 T C 0.892 175.557 174.700 -0.057 0.000 1.079 13 T CA -0.421 61.642 62.100 -0.062 0.000 1.131 13 T CB 0.092 68.940 68.868 -0.033 0.000 1.000 13 T HN 0.204 nan 8.240 nan 0.000 0.549 14 I N 2.741 123.251 120.570 -0.100 0.000 2.517 14 I HA 0.099 4.267 4.170 -0.003 0.000 0.285 14 I C 0.892 177.038 176.117 0.048 0.000 1.106 14 I CA -0.284 60.994 61.300 -0.037 0.000 1.402 14 I CB 0.354 38.296 38.000 -0.096 0.000 1.399 14 I HN 0.416 nan 8.210 nan 0.000 0.535 15 K N 6.734 127.156 120.400 0.037 0.000 2.285 15 K HA 0.392 4.710 4.320 -0.003 0.000 0.286 15 K C -0.652 175.960 176.600 0.021 0.000 1.072 15 K CA -0.417 55.881 56.287 0.018 0.000 0.913 15 K CB 1.370 33.866 32.500 -0.006 0.000 1.067 15 K HN 0.281 nan 8.250 nan 0.000 0.479 16 V N 1.578 121.487 119.914 -0.009 0.000 2.435 16 V HA 0.478 4.596 4.120 -0.003 0.000 0.290 16 V C 0.646 176.673 176.094 -0.111 0.000 1.030 16 V CA -1.020 61.252 62.300 -0.047 0.000 0.881 16 V CB 1.838 33.607 31.823 -0.090 0.000 0.983 16 V HN 0.836 nan 8.190 nan 0.000 0.445 17 G N 4.467 113.205 108.800 -0.103 0.000 2.370 17 G HA2 0.688 4.646 3.960 -0.003 0.000 0.317 17 G HA3 0.688 4.646 3.960 -0.003 0.000 0.317 17 G C -0.785 174.026 174.900 -0.147 0.000 1.162 17 G CA -0.481 44.540 45.100 -0.132 0.000 0.922 17 G HN 0.624 nan 8.290 nan 0.000 0.454 18 I N 2.388 122.851 120.570 -0.177 0.000 2.331 18 I HA 0.232 4.400 4.170 -0.003 0.000 0.292 18 I C 0.035 176.072 176.117 -0.133 0.000 0.998 18 I CA -0.474 60.731 61.300 -0.159 0.000 1.267 18 I CB 1.638 39.551 38.000 -0.144 0.000 1.386 18 I HN 0.099 nan 8.210 nan 0.000 0.476 19 L N 6.611 127.758 121.223 -0.126 0.000 2.255 19 L HA 0.569 4.907 4.340 -0.003 0.000 0.289 19 L C 0.496 177.331 176.870 -0.058 0.000 1.046 19 L CA -0.370 54.397 54.840 -0.122 0.000 0.816 19 L CB 0.702 42.669 42.059 -0.155 0.000 1.197 19 L HN 0.918 nan 8.230 nan 0.000 0.427 20 G N 2.567 111.355 108.800 -0.020 0.000 3.019 20 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.686 20 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.686 20 G C -1.167 173.817 174.900 0.139 0.000 1.056 20 G CA -0.650 44.480 45.100 0.050 0.000 0.774 20 G HN 0.599 nan 8.290 nan 0.000 0.583 21 Y N 3.145 123.429 120.300 -0.027 0.000 2.685 21 Y HA 0.516 5.064 4.550 -0.003 0.000 0.339 21 Y C 1.310 177.202 175.900 -0.013 0.000 0.961 21 Y CA 0.082 58.172 58.100 -0.018 0.000 1.330 21 Y CB 0.085 38.541 38.460 -0.006 0.000 1.269 21 Y HN 0.888 nan 8.280 nan 0.000 0.566 22 G N -0.144 108.623 108.800 -0.054 0.000 2.666 22 G HA2 0.074 4.032 3.960 -0.003 0.000 0.207 22 G HA3 0.074 4.032 3.960 -0.003 0.000 0.207 22 G C 0.794 175.571 174.900 -0.205 0.000 1.481 22 G CA -0.043 45.002 45.100 -0.093 0.000 1.071 22 G HN 0.367 nan 8.290 nan 0.000 0.572 23 L N 0.041 121.156 121.223 -0.180 0.000 1.989 23 L HA -0.078 4.260 4.340 -0.003 0.000 0.211 23 L C 3.035 179.633 176.870 -0.454 0.000 1.071 23 L CA 2.814 57.462 54.840 -0.320 0.000 0.749 23 L CB -0.803 41.109 42.059 -0.245 0.000 0.890 23 L HN 0.406 nan 8.230 nan 0.000 0.431 24 S N -0.117 115.463 115.700 -0.201 0.000 2.351 24 S HA -0.151 4.318 4.470 -0.003 0.000 0.220 24 S C 1.908 176.544 174.600 0.060 0.000 1.035 24 S CA 1.283 59.496 58.200 0.023 0.000 1.031 24 S CB -1.323 62.019 63.200 0.236 0.000 0.928 24 S HN 0.700 nan 8.310 nan 0.000 0.433 25 G N 1.195 109.983 108.800 -0.021 0.000 2.422 25 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.218 25 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.218 25 G C 1.667 176.491 174.900 -0.127 0.000 1.146 25 G CA 1.383 46.484 45.100 0.000 0.000 0.769 25 G HN 0.661 nan 8.290 nan 0.000 0.547 26 S N -0.794 114.604 115.700 -0.503 0.000 2.439 26 S HA 0.139 4.607 4.470 -0.003 0.000 0.224 26 S C 1.995 176.413 174.600 -0.303 0.000 1.029 26 S CA 1.032 58.773 58.200 -0.765 0.000 0.946 26 S CB 0.319 62.798 63.200 -1.201 0.000 0.797 26 S HN 0.085 nan 8.310 nan 0.000 0.504 27 V N -0.186 119.544 119.914 -0.305 0.000 3.048 27 V HA 0.306 4.424 4.120 -0.003 0.000 0.241 27 V C 1.596 177.709 176.094 0.032 0.000 1.129 27 V CA 0.605 62.775 62.300 -0.217 0.000 1.128 27 V CB -0.411 31.154 31.823 -0.429 0.000 0.849 27 V HN 0.402 nan 8.190 nan 0.000 0.475 28 F N -0.744 119.216 119.950 0.018 0.000 2.582 28 F HA 0.251 4.776 4.527 -0.003 0.000 0.290 28 F C 2.260 177.931 175.800 -0.216 0.000 1.115 28 F CA 0.461 58.436 58.000 -0.042 0.000 1.445 28 F CB -0.526 38.432 39.000 -0.069 0.000 1.126 28 F HN 0.228 nan 8.300 nan 0.000 0.574 29 H N -1.335 117.795 119.070 0.101 0.000 2.367 29 H HA 0.237 4.792 4.556 -0.003 0.000 0.304 29 H C 2.403 177.708 175.328 -0.037 0.000 1.023 29 H CA 0.976 57.001 56.048 -0.038 0.000 1.342 29 H CB -0.685 28.994 29.762 -0.138 0.000 1.486 29 H HN 0.190 nan 8.280 nan 0.000 0.596 30 G N 2.557 111.464 108.800 0.178 0.000 2.574 30 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.220 30 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.220 30 G C -0.777 174.279 174.900 0.260 0.000 1.173 30 G CA 1.030 46.303 45.100 0.288 0.000 0.772 30 G HN 0.351 nan 8.290 nan 0.000 0.585 31 P HA 0.000 nan 4.420 nan 0.000 0.216 31 P C 2.145 179.461 177.300 0.027 0.000 1.153 31 P CA 0.636 63.781 63.100 0.076 0.000 0.848 31 P CB -0.122 31.622 31.700 0.074 0.000 0.787 32 L N -1.296 119.943 121.223 0.028 0.000 1.970 32 L HA -0.198 4.140 4.340 -0.003 0.000 0.212 32 L C 2.486 179.309 176.870 -0.077 0.000 1.071 32 L CA 1.617 56.450 54.840 -0.011 0.000 0.751 32 L CB -1.342 40.775 42.059 0.096 0.000 0.889 32 L HN -0.067 nan 8.230 nan 0.000 0.432 33 L N -0.338 120.766 121.223 -0.200 0.000 2.127 33 L HA -0.249 4.089 4.340 -0.003 0.000 0.211 33 L C 2.225 179.087 176.870 -0.014 0.000 1.089 33 L CA 1.253 55.916 54.840 -0.295 0.000 0.757 33 L CB -0.619 41.132 42.059 -0.514 0.000 0.899 33 L HN 0.320 nan 8.230 nan 0.000 0.434 34 D N 0.063 120.524 120.400 0.101 0.000 2.123 34 D HA -0.172 4.466 4.640 -0.003 0.000 0.196 34 D C 2.071 178.412 176.300 0.068 0.000 0.992 34 D CA 1.558 55.657 54.000 0.164 0.000 0.833 34 D CB 0.131 40.994 40.800 0.105 0.000 0.954 34 D HN 0.216 nan 8.370 nan 0.000 0.455 35 V N -1.252 118.671 119.914 0.015 0.000 3.041 35 V HA 0.138 4.256 4.120 -0.003 0.000 0.260 35 V C 0.983 177.090 176.094 0.022 0.000 1.105 35 V CA 0.279 62.574 62.300 -0.009 0.000 1.125 35 V CB -0.773 31.007 31.823 -0.072 0.000 0.730 35 V HN 0.042 nan 8.190 nan 0.000 0.479 36 L N 1.416 122.679 121.223 0.067 0.000 2.276 36 L HA 0.378 4.716 4.340 -0.003 0.000 0.286 36 L C 1.167 178.102 176.870 0.108 0.000 1.061 36 L CA -0.211 54.696 54.840 0.111 0.000 0.807 36 L CB 0.982 43.183 42.059 0.237 0.000 1.177 36 L HN 0.125 nan 8.230 nan 0.000 0.429 37 D N 1.747 122.174 120.400 0.047 0.000 2.219 37 D HA -0.146 4.492 4.640 -0.003 0.000 0.205 37 D C 1.350 177.637 176.300 -0.023 0.000 0.970 37 D CA 1.262 55.272 54.000 0.016 0.000 0.851 37 D CB 0.421 41.219 40.800 -0.002 0.000 0.943 37 D HN 0.646 nan 8.370 nan 0.000 0.488 38 E N -0.614 119.536 120.200 -0.083 0.000 2.333 38 E HA -0.123 4.225 4.350 -0.003 0.000 0.198 38 E C -0.220 176.158 176.600 -0.371 0.000 1.007 38 E CA 0.731 56.965 56.400 -0.276 0.000 0.845 38 E CB 0.034 29.457 29.700 -0.462 0.000 0.766 38 E HN 0.343 nan 8.360 nan 0.000 0.507 39 Y N -0.200 120.085 120.300 -0.025 0.000 2.409 39 Y HA 0.361 4.909 4.550 -0.003 0.000 0.343 39 Y C -0.252 175.623 175.900 -0.041 0.000 0.973 39 Y CA -1.054 57.020 58.100 -0.043 0.000 1.064 39 Y CB 1.783 40.197 38.460 -0.078 0.000 1.207 39 Y HN -0.247 nan 8.280 nan 0.000 0.452 40 Q N 2.851 122.723 119.800 0.120 0.000 2.321 40 Q HA 0.597 4.935 4.340 -0.003 0.000 0.270 40 Q C -1.823 174.155 176.000 -0.036 0.000 1.032 40 Q CA -0.914 54.912 55.803 0.038 0.000 0.784 40 Q CB 1.266 30.012 28.738 0.014 0.000 1.264 40 Q HN 0.686 nan 8.270 nan 0.000 0.448 41 I N 3.154 123.645 120.570 -0.133 0.000 2.301 41 I HA 0.139 4.308 4.170 -0.003 0.000 0.292 41 I C 0.632 176.619 176.117 -0.217 0.000 1.046 41 I CA 0.416 61.539 61.300 -0.295 0.000 1.282 41 I CB 1.527 39.089 38.000 -0.730 0.000 1.409 41 I HN 0.670 nan 8.210 nan 0.000 0.484 42 S N 4.458 120.057 115.700 -0.168 0.000 2.475 42 S HA 0.260 4.728 4.470 -0.003 0.000 0.224 42 S C 0.496 175.006 174.600 -0.150 0.000 1.042 42 S CA 0.490 58.615 58.200 -0.125 0.000 0.935 42 S CB 0.179 63.326 63.200 -0.089 0.000 0.801 42 S HN 0.528 nan 8.310 nan 0.000 0.509 43 K N 0.325 120.612 120.400 -0.188 0.000 2.557 43 K HA 0.527 4.845 4.320 -0.003 0.000 0.261 43 K C -1.818 174.644 176.600 -0.230 0.000 0.932 43 K CA -0.298 55.874 56.287 -0.192 0.000 0.829 43 K CB 2.201 34.609 32.500 -0.153 0.000 1.358 43 K HN -0.000 nan 8.250 nan 0.000 0.430 44 I N 2.469 122.893 120.570 -0.245 0.000 2.499 44 I HA 0.339 4.507 4.170 -0.003 0.000 0.288 44 I C -0.567 175.424 176.117 -0.210 0.000 1.048 44 I CA -0.650 60.503 61.300 -0.246 0.000 1.062 44 I CB 2.035 39.817 38.000 -0.363 0.000 1.238 44 I HN 0.472 nan 8.210 nan 0.000 0.426 45 M N 6.505 126.007 119.600 -0.163 0.000 2.151 45 M HA 0.366 4.844 4.480 -0.003 0.000 0.349 45 M C -0.705 175.551 176.300 -0.073 0.000 1.284 45 M CA 0.536 55.750 55.300 -0.143 0.000 1.173 45 M CB 0.285 32.795 32.600 -0.150 0.000 1.469 45 M HN 0.775 nan 8.290 nan 0.000 0.439 46 T N 0.985 115.508 114.554 -0.052 0.000 2.802 46 T HA 0.348 4.696 4.350 -0.003 0.000 0.311 46 T C 0.529 175.302 174.700 0.122 0.000 1.405 46 T CA -0.266 61.860 62.100 0.044 0.000 1.016 46 T CB 1.344 70.261 68.868 0.081 0.000 1.352 46 T HN 0.647 nan 8.240 nan 0.000 0.498 47 S N 1.180 116.963 115.700 0.139 0.000 2.524 47 S HA 0.197 4.666 4.470 -0.003 0.000 0.216 47 S C 0.914 175.586 174.600 0.120 0.000 0.987 47 S CA -0.184 58.109 58.200 0.155 0.000 0.909 47 S CB -0.184 63.065 63.200 0.081 0.000 0.781 47 S HN 0.611 nan 8.310 nan 0.000 0.521 48 R N 2.406 122.973 120.500 0.112 0.000 3.710 48 R HA 0.298 4.636 4.340 -0.003 0.000 0.201 48 R C 0.543 176.896 176.300 0.089 0.000 1.641 48 R CA 0.072 56.238 56.100 0.110 0.000 1.390 48 R CB -0.518 29.878 30.300 0.159 0.000 1.341 48 R HN 0.261 nan 8.270 nan 0.000 0.728 49 T N 0.365 114.964 114.554 0.075 0.000 2.821 49 T HA -0.116 4.232 4.350 -0.003 0.000 0.267 49 T C 1.504 176.224 174.700 0.033 0.000 1.046 49 T CA 0.911 63.039 62.100 0.047 0.000 1.139 49 T CB 0.076 68.988 68.868 0.074 0.000 0.871 49 T HN 0.389 nan 8.240 nan 0.000 0.454 50 E N 1.552 121.780 120.200 0.047 0.000 2.077 50 E HA -0.117 4.231 4.350 -0.003 0.000 0.193 50 E C 2.297 178.930 176.600 0.055 0.000 0.989 50 E CA 1.005 57.430 56.400 0.042 0.000 0.800 50 E CB -0.170 29.554 29.700 0.040 0.000 0.746 50 E HN 0.683 nan 8.360 nan 0.000 0.452 51 E N 0.444 120.700 120.200 0.093 0.000 2.208 51 E HA -0.071 4.277 4.350 -0.003 0.000 0.193 51 E C 2.239 178.941 176.600 0.170 0.000 0.988 51 E CA 0.716 57.212 56.400 0.159 0.000 0.828 51 E CB 0.045 29.891 29.700 0.243 0.000 0.763 51 E HN 0.069 nan 8.360 nan 0.000 0.478 52 V N 1.735 121.664 119.914 0.026 0.000 2.407 52 V HA -0.195 3.923 4.120 -0.003 0.000 0.245 52 V C 2.405 178.498 176.094 -0.001 0.000 1.041 52 V CA 1.509 63.741 62.300 -0.114 0.000 1.040 52 V CB -0.424 31.220 31.823 -0.298 0.000 0.671 52 V HN 0.136 nan 8.190 nan 0.000 0.455 53 K N 0.007 120.406 120.400 -0.001 0.000 2.089 53 K HA -0.271 4.047 4.320 -0.003 0.000 0.210 53 K C 2.392 178.998 176.600 0.010 0.000 1.048 53 K CA 1.951 58.243 56.287 0.008 0.000 0.926 53 K CB -0.157 32.347 32.500 0.007 0.000 0.714 53 K HN 0.299 nan 8.250 nan 0.000 0.448 54 R N 0.492 121.000 120.500 0.014 0.000 2.070 54 R HA -0.139 4.199 4.340 -0.003 0.000 0.227 54 R C 1.745 178.012 176.300 -0.054 0.000 1.147 54 R CA 2.177 58.274 56.100 -0.005 0.000 0.924 54 R CB -0.244 30.065 30.300 0.015 0.000 0.827 54 R HN 0.242 nan 8.270 nan 0.000 0.431 55 D N -0.426 119.934 120.400 -0.067 0.000 2.123 55 D HA -0.153 4.485 4.640 -0.003 0.000 0.196 55 D C 0.075 176.015 176.300 -0.600 0.000 0.992 55 D CA 1.354 55.174 54.000 -0.300 0.000 0.833 55 D CB 0.038 40.716 40.800 -0.203 0.000 0.954 55 D HN 0.150 nan 8.370 nan 0.000 0.455 56 F N -0.352 119.583 119.950 -0.024 0.000 2.564 56 F HA 0.281 4.807 4.527 -0.003 0.000 0.368 56 F C -1.801 173.966 175.800 -0.055 0.000 1.127 56 F CA -2.083 55.889 58.000 -0.048 0.000 1.170 56 F CB 2.077 41.026 39.000 -0.084 0.000 1.397 56 F HN -0.230 nan 8.300 nan 0.000 0.493 57 P HA -0.133 nan 4.420 nan 0.000 0.216 57 P C 0.842 178.166 177.300 0.040 0.000 1.150 57 P CA 1.441 64.564 63.100 0.038 0.000 0.837 57 P CB 0.368 32.076 31.700 0.014 0.000 0.786 58 D N -1.146 119.289 120.400 0.059 0.000 2.349 58 D HA 0.118 4.757 4.640 -0.003 0.000 0.215 58 D C 0.859 177.163 176.300 0.006 0.000 1.016 58 D CA 0.189 54.207 54.000 0.029 0.000 0.870 58 D CB -0.032 40.786 40.800 0.030 0.000 0.917 58 D HN 0.100 nan 8.370 nan 0.000 0.524 59 A N 1.042 123.871 122.820 0.015 0.000 2.371 59 A HA 0.203 4.521 4.320 -0.003 0.000 0.257 59 A C 0.321 177.859 177.584 -0.076 0.000 1.089 59 A CA -0.223 51.777 52.037 -0.062 0.000 0.794 59 A CB 0.798 19.728 19.000 -0.116 0.000 1.029 59 A HN 0.031 nan 8.150 nan 0.000 0.488 60 E N 1.279 121.415 120.200 -0.108 0.000 2.204 60 E HA 0.516 4.865 4.350 -0.003 0.000 0.276 60 E C -1.233 175.271 176.600 -0.160 0.000 0.974 60 E CA -0.627 55.706 56.400 -0.111 0.000 0.815 60 E CB 1.231 30.872 29.700 -0.099 0.000 1.119 60 E HN 0.424 nan 8.360 nan 0.000 0.393 61 V N 4.779 124.591 119.914 -0.170 0.000 2.394 61 V HA 0.386 4.504 4.120 -0.003 0.000 0.282 61 V C 0.261 176.125 176.094 -0.383 0.000 1.031 61 V CA -0.702 61.449 62.300 -0.248 0.000 0.881 61 V CB 0.733 32.439 31.823 -0.195 0.000 0.982 61 V HN 0.546 nan 8.190 nan 0.000 0.451 62 V N 1.447 121.096 119.914 -0.443 0.000 3.046 62 V HA 0.656 4.774 4.120 -0.003 0.000 0.316 62 V C 0.141 175.870 176.094 -0.609 0.000 1.104 62 V CA -0.417 61.586 62.300 -0.496 0.000 1.006 62 V CB 2.190 33.867 31.823 -0.245 0.000 1.058 62 V HN 0.808 nan 8.190 nan 0.000 0.440 63 H N -0.395 118.645 119.070 -0.049 0.000 3.266 63 H HA 0.422 4.976 4.556 -0.003 0.000 0.246 63 H C -0.182 175.122 175.328 -0.041 0.000 0.998 63 H CA 0.082 56.106 56.048 -0.040 0.000 1.152 63 H CB 1.265 31.012 29.762 -0.026 0.000 1.466 63 H HN 0.690 nan 8.280 nan 0.000 0.481 64 E N 1.452 121.677 120.200 0.043 0.000 2.191 64 E HA 0.155 4.503 4.350 -0.003 0.000 0.274 64 E C 0.753 177.327 176.600 -0.043 0.000 0.948 64 E CA -0.431 55.974 56.400 0.009 0.000 0.802 64 E CB 2.323 32.034 29.700 0.019 0.000 1.137 64 E HN 0.023 nan 8.360 nan 0.000 0.397 65 L N 3.153 124.342 121.223 -0.057 0.000 2.083 65 L HA -0.109 4.230 4.340 -0.003 0.000 0.209 65 L C 1.081 177.907 176.870 -0.072 0.000 1.083 65 L CA 1.892 56.672 54.840 -0.100 0.000 0.752 65 L CB -0.120 41.876 42.059 -0.104 0.000 0.899 65 L HN 0.531 nan 8.230 nan 0.000 0.433 66 E N 0.313 120.488 120.200 -0.042 0.000 2.401 66 E HA -0.175 4.174 4.350 -0.003 0.000 0.199 66 E C 1.966 178.540 176.600 -0.044 0.000 1.023 66 E CA 1.070 57.449 56.400 -0.035 0.000 0.859 66 E CB -0.253 29.435 29.700 -0.019 0.000 0.780 66 E HN 0.667 nan 8.360 nan 0.000 0.523 67 E N -0.101 120.066 120.200 -0.055 0.000 2.208 67 E HA -0.111 4.237 4.350 -0.003 0.000 0.193 67 E C 1.572 178.128 176.600 -0.072 0.000 0.988 67 E CA 0.584 56.947 56.400 -0.062 0.000 0.828 67 E CB 0.077 29.731 29.700 -0.076 0.000 0.763 67 E HN 0.285 nan 8.360 nan 0.000 0.478 68 I N 1.238 121.758 120.570 -0.082 0.000 2.385 68 I HA -0.147 4.021 4.170 -0.003 0.000 0.244 68 I C 2.892 178.968 176.117 -0.068 0.000 1.089 68 I CA 1.512 62.762 61.300 -0.084 0.000 1.410 68 I CB -1.488 36.451 38.000 -0.101 0.000 1.117 68 I HN 0.164 nan 8.210 nan 0.000 0.429 69 T N -0.271 114.246 114.554 -0.063 0.000 2.746 69 T HA -0.132 4.216 4.350 -0.003 0.000 0.267 69 T C 1.404 176.076 174.700 -0.046 0.000 1.039 69 T CA 1.456 63.525 62.100 -0.053 0.000 1.142 69 T CB -0.547 68.294 68.868 -0.044 0.000 0.866 69 T HN 0.127 nan 8.240 nan 0.000 0.444 70 N N 1.719 120.394 118.700 -0.042 0.000 2.383 70 N HA 0.156 4.895 4.740 -0.003 0.000 0.192 70 N C -0.409 175.078 175.510 -0.038 0.000 1.141 70 N CA 0.132 53.160 53.050 -0.036 0.000 0.851 70 N CB -0.097 38.372 38.487 -0.029 0.000 0.976 70 N HN 0.507 nan 8.380 nan 0.000 0.465 71 D N 0.588 120.961 120.400 -0.045 0.000 2.347 71 D HA 0.149 4.787 4.640 -0.003 0.000 0.235 71 D C -1.521 174.753 176.300 -0.043 0.000 1.149 71 D CA -2.311 51.662 54.000 -0.044 0.000 0.850 71 D CB 1.475 42.244 40.800 -0.052 0.000 1.061 71 D HN 0.039 nan 8.370 nan 0.000 0.487 72 P HA -0.088 nan 4.420 nan 0.000 0.222 72 P C 0.914 178.194 177.300 -0.034 0.000 1.147 72 P CA 0.540 63.619 63.100 -0.036 0.000 0.790 72 P CB 0.298 31.981 31.700 -0.029 0.000 0.780 73 A N 0.240 123.040 122.820 -0.033 0.000 1.929 73 A HA -0.024 4.294 4.320 -0.003 0.000 0.216 73 A C 1.386 178.953 177.584 -0.029 0.000 1.176 73 A CA 0.562 52.581 52.037 -0.030 0.000 0.628 73 A CB -0.920 18.061 19.000 -0.031 0.000 0.816 73 A HN 0.044 nan 8.150 nan 0.000 0.444 74 I N 1.400 121.947 120.570 -0.037 0.000 2.587 74 I HA -0.002 4.166 4.170 -0.003 0.000 0.284 74 I C 0.823 176.924 176.117 -0.027 0.000 1.134 74 I CA 0.549 61.828 61.300 -0.036 0.000 1.410 74 I CB 0.038 38.007 38.000 -0.051 0.000 1.392 74 I HN 0.482 nan 8.210 nan 0.000 0.545 75 E N 4.832 125.034 120.200 0.004 0.000 2.162 75 E HA 0.076 4.424 4.350 -0.003 0.000 0.193 75 E C -0.169 176.475 176.600 0.073 0.000 0.953 75 E CA 0.231 56.651 56.400 0.034 0.000 0.849 75 E CB 0.432 30.183 29.700 0.086 0.000 0.810 75 E HN 0.367 nan 8.360 nan 0.000 0.470 76 L N 1.033 122.310 121.223 0.090 0.000 2.386 76 L HA 0.414 4.753 4.340 -0.003 0.000 0.271 76 L C -1.306 175.587 176.870 0.039 0.000 0.993 76 L CA -0.957 53.955 54.840 0.121 0.000 0.819 76 L CB 2.132 44.304 42.059 0.190 0.000 1.294 76 L HN -0.273 nan 8.230 nan 0.000 0.414 77 V N 5.656 125.584 119.914 0.025 0.000 2.495 77 V HA 0.529 4.647 4.120 -0.003 0.000 0.298 77 V C -0.349 175.720 176.094 -0.042 0.000 1.031 77 V CA -0.607 61.674 62.300 -0.032 0.000 0.871 77 V CB 1.840 33.636 31.823 -0.046 0.000 0.988 77 V HN 0.518 nan 8.190 nan 0.000 0.432 78 I N 5.071 125.579 120.570 -0.103 0.000 2.307 78 I HA 0.330 4.499 4.170 -0.003 0.000 0.289 78 I C -0.029 175.969 176.117 -0.197 0.000 1.021 78 I CA -0.570 60.628 61.300 -0.171 0.000 1.224 78 I CB 1.279 39.115 38.000 -0.273 0.000 1.376 78 I HN 0.223 nan 8.210 nan 0.000 0.470 79 V N 6.755 126.555 119.914 -0.191 0.000 2.368 79 V HA 0.237 4.355 4.120 -0.003 0.000 0.266 79 V C 1.221 177.173 176.094 -0.236 0.000 1.045 79 V CA 0.034 62.231 62.300 -0.172 0.000 0.899 79 V CB 0.870 32.610 31.823 -0.138 0.000 1.006 79 V HN 0.931 nan 8.190 nan 0.000 0.470 80 T N -0.483 113.996 114.554 -0.126 0.000 3.058 80 T HA 0.076 4.424 4.350 -0.003 0.000 0.278 80 T C 0.800 175.560 174.700 0.100 0.000 0.974 80 T CA 0.381 62.452 62.100 -0.049 0.000 0.893 80 T CB 0.031 68.839 68.868 -0.101 0.000 1.138 80 T HN 0.661 nan 8.240 nan 0.000 0.529 81 T N 2.074 116.711 114.554 0.138 0.000 2.791 81 T HA 0.341 4.689 4.350 -0.003 0.000 0.323 81 T C -2.592 172.257 174.700 0.248 0.000 1.082 81 T CA -0.961 61.260 62.100 0.201 0.000 1.084 81 T CB -0.460 68.587 68.868 0.297 0.000 0.992 81 T HN 0.078 nan 8.240 nan 0.000 0.547 82 P HA 0.160 nan 4.420 nan 0.000 0.267 82 P C 0.919 178.130 177.300 -0.148 0.000 1.200 82 P CA -0.275 62.839 63.100 0.023 0.000 0.772 82 P CB 0.303 32.000 31.700 -0.004 0.000 0.855 83 S N 2.182 117.622 115.700 -0.432 0.000 2.389 83 S HA -0.206 4.262 4.470 -0.003 0.000 0.231 83 S C 2.132 176.440 174.600 -0.488 0.000 1.052 83 S CA 1.819 59.480 58.200 -0.897 0.000 1.053 83 S CB -1.511 61.360 63.200 -0.549 0.000 0.886 83 S HN 0.767 nan 8.310 nan 0.000 0.456 84 G N -0.025 108.616 108.800 -0.265 0.000 2.653 84 G HA2 0.052 4.010 3.960 -0.003 0.000 0.212 84 G HA3 0.052 4.010 3.960 -0.003 0.000 0.212 84 G C 0.982 175.815 174.900 -0.111 0.000 1.138 84 G CA 0.360 45.361 45.100 -0.166 0.000 0.782 84 G HN 0.409 nan 8.290 nan 0.000 0.535 85 L N -1.204 119.953 121.223 -0.110 0.000 2.817 85 L HA 0.372 4.710 4.340 -0.003 0.000 0.248 85 L C 1.956 178.768 176.870 -0.097 0.000 1.133 85 L CA -0.029 54.720 54.840 -0.152 0.000 0.935 85 L CB -0.289 41.664 42.059 -0.177 0.000 1.266 85 L HN 0.305 nan 8.230 nan 0.000 0.535 86 H N -1.952 117.077 119.070 -0.069 0.000 2.289 86 H HA -0.303 4.251 4.556 -0.003 0.000 0.296 86 H C 1.802 177.126 175.328 -0.006 0.000 1.091 86 H CA 2.215 58.257 56.048 -0.011 0.000 1.274 86 H CB 0.041 29.819 29.762 0.025 0.000 1.364 86 H HN 0.319 nan 8.280 nan 0.000 0.490 87 Y N 1.830 122.165 120.300 0.058 0.000 2.081 87 Y HA -0.278 4.270 4.550 -0.003 0.000 0.280 87 Y C 2.413 178.301 175.900 -0.020 0.000 1.163 87 Y CA 1.927 60.035 58.100 0.014 0.000 1.135 87 Y CB -0.220 38.239 38.460 -0.003 0.000 0.970 87 Y HN 0.203 nan 8.280 nan 0.000 0.498 88 E N -1.015 119.165 120.200 -0.032 0.000 2.023 88 E HA -0.290 4.059 4.350 -0.003 0.000 0.196 88 E C 1.993 178.528 176.600 -0.108 0.000 1.003 88 E CA 1.981 58.313 56.400 -0.114 0.000 0.809 88 E CB -0.416 29.201 29.700 -0.138 0.000 0.755 88 E HN 0.727 nan 8.360 nan 0.000 0.449 89 H N -0.476 118.574 119.070 -0.033 0.000 2.326 89 H HA -0.047 4.507 4.556 -0.003 0.000 0.301 89 H C 2.394 177.670 175.328 -0.088 0.000 1.081 89 H CA 1.278 57.297 56.048 -0.048 0.000 1.334 89 H CB -0.084 29.665 29.762 -0.023 0.000 1.385 89 H HN 0.080 nan 8.280 nan 0.000 0.504 90 T N 1.236 115.794 114.554 0.007 0.000 2.635 90 T HA -0.260 4.088 4.350 -0.003 0.000 0.267 90 T C 2.018 176.644 174.700 -0.123 0.000 1.040 90 T CA 1.728 63.789 62.100 -0.063 0.000 1.156 90 T CB -0.293 68.529 68.868 -0.077 0.000 0.863 90 T HN 0.159 nan 8.240 nan 0.000 0.430 91 M N 1.527 120.975 119.600 -0.253 0.000 2.213 91 M HA 0.151 4.630 4.480 -0.003 0.000 0.263 91 M C 2.266 178.481 176.300 -0.141 0.000 1.062 91 M CA 1.044 56.176 55.300 -0.280 0.000 1.105 91 M CB -0.912 31.364 32.600 -0.540 0.000 1.385 91 M HN 0.237 nan 8.290 nan 0.000 0.417 92 A N -0.874 121.891 122.820 -0.091 0.000 1.877 92 A HA -0.177 4.141 4.320 -0.003 0.000 0.216 92 A C 2.358 179.916 177.584 -0.042 0.000 1.186 92 A CA 1.848 53.860 52.037 -0.041 0.000 0.620 92 A CB -1.515 17.486 19.000 0.002 0.000 0.822 92 A HN 0.655 nan 8.150 nan 0.000 0.443 93 C N -0.512 118.763 119.300 -0.041 0.000 2.398 93 C HA -0.144 4.314 4.460 -0.003 0.000 0.276 93 C C 2.555 177.514 174.990 -0.052 0.000 1.222 93 C CA 1.055 60.046 59.018 -0.045 0.000 1.746 93 C CB -1.505 26.212 27.740 -0.038 0.000 2.039 93 C HN 0.627 nan 8.230 nan 0.000 0.470 94 I N 0.447 120.986 120.570 -0.052 0.000 2.127 94 I HA -0.268 3.900 4.170 -0.003 0.000 0.241 94 I C 2.736 178.826 176.117 -0.045 0.000 1.075 94 I CA 1.517 62.790 61.300 -0.046 0.000 1.334 94 I CB -0.656 37.320 38.000 -0.041 0.000 1.040 94 I HN 0.368 nan 8.210 nan 0.000 0.405 95 Q N 0.440 120.213 119.800 -0.045 0.000 2.234 95 Q HA -0.147 4.191 4.340 -0.003 0.000 0.206 95 Q C 2.196 178.174 176.000 -0.036 0.000 0.980 95 Q CA 1.719 57.501 55.803 -0.035 0.000 0.869 95 Q CB -0.402 28.317 28.738 -0.031 0.000 0.912 95 Q HN 0.607 nan 8.270 nan 0.000 0.436 96 A N -0.576 122.219 122.820 -0.043 0.000 2.251 96 A HA 0.359 4.677 4.320 -0.003 0.000 0.209 96 A C 1.285 178.833 177.584 -0.060 0.000 1.187 96 A CA 0.839 52.849 52.037 -0.046 0.000 0.823 96 A CB -0.018 18.955 19.000 -0.044 0.000 0.846 96 A HN 0.381 nan 8.150 nan 0.000 0.486 97 G N -0.244 108.513 108.800 -0.071 0.000 2.165 97 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.226 97 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.226 97 G C -0.190 174.611 174.900 -0.165 0.000 1.035 97 G CA 0.180 45.220 45.100 -0.101 0.000 0.744 97 G HN 0.407 nan 8.290 nan 0.000 0.501 98 K N 0.457 120.768 120.400 -0.150 0.000 2.208 98 K HA 0.496 4.814 4.320 -0.003 0.000 0.247 98 K C 0.079 176.570 176.600 -0.182 0.000 0.953 98 K CA -0.959 55.216 56.287 -0.186 0.000 0.837 98 K CB 1.077 33.522 32.500 -0.091 0.000 1.131 98 K HN 0.335 nan 8.250 nan 0.000 0.431 99 H N 0.517 119.592 119.070 0.010 0.000 2.732 99 H HA 0.190 4.745 4.556 -0.003 0.000 0.351 99 H C -0.188 175.153 175.328 0.023 0.000 1.090 99 H CA -0.131 55.931 56.048 0.022 0.000 1.431 99 H CB 0.735 30.520 29.762 0.038 0.000 1.447 99 H HN 0.080 nan 8.280 nan 0.000 0.582 100 V N 3.727 123.733 119.914 0.155 0.000 2.531 100 V HA 0.148 4.267 4.120 -0.003 0.000 0.301 100 V C -0.076 176.076 176.094 0.098 0.000 1.034 100 V CA -0.829 61.522 62.300 0.085 0.000 0.865 100 V CB 2.219 34.064 31.823 0.036 0.000 0.995 100 V HN 0.446 nan 8.190 nan 0.000 0.424 101 V N 6.098 126.064 119.914 0.087 0.000 2.328 101 V HA 0.436 4.554 4.120 -0.003 0.000 0.278 101 V C 0.145 176.235 176.094 -0.007 0.000 1.021 101 V CA -0.289 62.076 62.300 0.109 0.000 0.838 101 V CB 1.277 33.224 31.823 0.208 0.000 0.999 101 V HN 0.834 nan 8.190 nan 0.000 0.447 102 M N 3.637 123.228 119.600 -0.014 0.000 2.216 102 M HA 0.401 4.879 4.480 -0.003 0.000 0.356 102 M C 0.366 176.591 176.300 -0.125 0.000 1.205 102 M CA -0.309 54.906 55.300 -0.143 0.000 1.122 102 M CB 0.838 33.374 32.600 -0.106 0.000 1.571 102 M HN 0.481 nan 8.290 nan 0.000 0.464 103 E N 2.341 122.396 120.200 -0.241 0.000 2.408 103 E HA 0.066 4.414 4.350 -0.003 0.000 0.259 103 E C -0.618 176.017 176.600 0.059 0.000 1.110 103 E CA 0.061 56.454 56.400 -0.011 0.000 0.929 103 E CB 0.781 30.534 29.700 0.089 0.000 0.971 103 E HN 0.400 nan 8.360 nan 0.000 0.438 104 K N 1.565 122.001 120.400 0.059 0.000 2.154 104 K HA 0.367 4.685 4.320 -0.003 0.000 0.264 104 K C -2.451 174.236 176.600 0.144 0.000 1.008 104 K CA -1.696 54.589 56.287 -0.004 0.000 0.937 104 K CB -0.609 31.741 32.500 -0.251 0.000 1.002 104 K HN 0.079 nan 8.250 nan 0.000 0.469 105 P HA 0.051 nan 4.420 nan 0.000 0.275 105 P C 0.521 177.946 177.300 0.208 0.000 1.228 105 P CA -0.590 62.596 63.100 0.143 0.000 0.786 105 P CB 0.857 32.703 31.700 0.244 0.000 0.927 106 M N 1.617 121.330 119.600 0.188 0.000 2.706 106 M HA -0.185 4.293 4.480 -0.003 0.000 0.266 106 M C 0.462 176.910 176.300 0.247 0.000 1.060 106 M CA 2.812 58.235 55.300 0.205 0.000 1.070 106 M CB -0.371 32.336 32.600 0.179 0.000 1.241 106 M HN 0.661 nan 8.290 nan 0.000 0.488 107 T N -5.165 109.498 114.554 0.182 0.000 2.671 107 T HA 0.659 5.007 4.350 -0.003 0.000 0.300 107 T C 0.211 174.962 174.700 0.085 0.000 1.238 107 T CA -0.508 61.662 62.100 0.118 0.000 1.020 107 T CB 1.045 70.004 68.868 0.150 0.000 1.503 107 T HN 0.219 nan 8.240 nan 0.000 0.497 108 A N 0.644 123.461 122.820 -0.005 0.000 1.970 108 A HA 0.394 4.712 4.320 -0.003 0.000 0.216 108 A C 1.373 179.033 177.584 0.128 0.000 1.170 108 A CA 1.470 53.509 52.037 0.003 0.000 0.645 108 A CB -0.965 17.961 19.000 -0.124 0.000 0.816 108 A HN 1.411 nan 8.150 nan 0.000 0.447 109 T N -5.531 109.060 114.554 0.061 0.000 2.907 109 T HA 0.663 5.011 4.350 -0.003 0.000 0.292 109 T C 0.781 175.513 174.700 0.054 0.000 1.043 109 T CA -0.104 62.027 62.100 0.052 0.000 1.003 109 T CB 1.744 70.616 68.868 0.006 0.000 1.084 109 T HN 0.454 nan 8.240 nan 0.000 0.483 110 A N 0.438 123.286 122.820 0.047 0.000 1.969 110 A HA 0.020 4.338 4.320 -0.003 0.000 0.218 110 A C 2.129 179.738 177.584 0.042 0.000 1.169 110 A CA 1.648 53.714 52.037 0.048 0.000 0.635 110 A CB -0.968 18.053 19.000 0.036 0.000 0.810 110 A HN 1.026 nan 8.150 nan 0.000 0.445 111 E N -0.014 120.200 120.200 0.022 0.000 2.077 111 E HA -0.242 4.107 4.350 -0.003 0.000 0.193 111 E C 1.834 178.445 176.600 0.019 0.000 0.989 111 E CA 1.469 57.878 56.400 0.015 0.000 0.800 111 E CB -0.115 29.582 29.700 -0.004 0.000 0.746 111 E HN 0.739 nan 8.360 nan 0.000 0.452 112 E N -0.561 119.634 120.200 -0.008 0.000 2.051 112 E HA -0.148 4.200 4.350 -0.003 0.000 0.192 112 E C 2.004 178.696 176.600 0.154 0.000 0.991 112 E CA 1.096 57.488 56.400 -0.013 0.000 0.799 112 E CB -0.280 29.353 29.700 -0.112 0.000 0.748 112 E HN 0.422 nan 8.360 nan 0.000 0.449 113 G N 0.965 109.841 108.800 0.126 0.000 2.422 113 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.218 113 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.218 113 G C 1.348 176.320 174.900 0.119 0.000 1.146 113 G CA 0.477 45.661 45.100 0.140 0.000 0.769 113 G HN 0.099 nan 8.290 nan 0.000 0.547 114 E N 0.568 120.824 120.200 0.094 0.000 2.077 114 E HA -0.099 4.250 4.350 -0.003 0.000 0.193 114 E C 2.751 179.406 176.600 0.091 0.000 0.989 114 E CA 1.451 57.898 56.400 0.078 0.000 0.800 114 E CB -0.695 29.040 29.700 0.058 0.000 0.746 114 E HN 0.355 nan 8.360 nan 0.000 0.452 115 T N 2.087 116.713 114.554 0.120 0.000 2.777 115 T HA -0.071 4.277 4.350 -0.003 0.000 0.266 115 T C 2.202 176.981 174.700 0.133 0.000 1.040 115 T CA 0.729 62.912 62.100 0.139 0.000 1.141 115 T CB -0.250 68.733 68.868 0.191 0.000 0.868 115 T HN 0.068 nan 8.240 nan 0.000 0.444 116 L N 0.836 122.153 121.223 0.157 0.000 2.012 116 L HA -0.156 4.183 4.340 -0.003 0.000 0.210 116 L C 2.702 179.608 176.870 0.060 0.000 1.073 116 L CA 1.591 56.476 54.840 0.075 0.000 0.748 116 L CB -0.524 41.578 42.059 0.073 0.000 0.891 116 L HN 0.232 nan 8.230 nan 0.000 0.431 117 K N 0.284 120.729 120.400 0.075 0.000 2.063 117 K HA -0.208 4.110 4.320 -0.003 0.000 0.208 117 K C 2.300 178.932 176.600 0.054 0.000 1.048 117 K CA 1.422 57.748 56.287 0.065 0.000 0.928 117 K CB -0.020 32.521 32.500 0.068 0.000 0.713 117 K HN 0.153 nan 8.250 nan 0.000 0.442 118 R N -0.170 120.363 120.500 0.055 0.000 2.081 118 R HA -0.086 4.252 4.340 -0.003 0.000 0.235 118 R C 2.422 178.745 176.300 0.038 0.000 1.131 118 R CA 1.280 57.407 56.100 0.045 0.000 0.960 118 R CB -0.349 29.979 30.300 0.047 0.000 0.856 118 R HN 0.296 nan 8.270 nan 0.000 0.436 119 A N 1.109 123.951 122.820 0.036 0.000 1.902 119 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 119 A C 2.352 179.947 177.584 0.018 0.000 1.181 119 A CA 1.704 53.754 52.037 0.021 0.000 0.623 119 A CB -0.656 18.349 19.000 0.008 0.000 0.818 119 A HN 0.412 nan 8.150 nan 0.000 0.443 120 A N -0.000 122.835 122.820 0.025 0.000 1.883 120 A HA -0.204 4.114 4.320 -0.003 0.000 0.217 120 A C 1.790 179.397 177.584 0.038 0.000 1.186 120 A CA 1.972 54.029 52.037 0.033 0.000 0.624 120 A CB -0.582 18.446 19.000 0.047 0.000 0.822 120 A HN 0.460 nan 8.150 nan 0.000 0.444 121 D N -0.471 119.952 120.400 0.039 0.000 2.149 121 D HA -0.075 4.563 4.640 -0.003 0.000 0.201 121 D C 1.834 178.152 176.300 0.029 0.000 0.972 121 D CA 1.174 55.196 54.000 0.037 0.000 0.835 121 D CB -0.337 40.485 40.800 0.037 0.000 0.966 121 D HN 0.649 nan 8.370 nan 0.000 0.476 122 E N 0.013 120.228 120.200 0.025 0.000 2.347 122 E HA -0.101 4.247 4.350 -0.003 0.000 0.196 122 E C 1.494 178.103 176.600 0.014 0.000 1.008 122 E CA 0.557 56.968 56.400 0.019 0.000 0.852 122 E CB 0.228 29.939 29.700 0.018 0.000 0.783 122 E HN -0.043 nan 8.360 nan 0.000 0.505 123 K N -0.220 120.188 120.400 0.012 0.000 2.358 123 K HA 0.093 4.411 4.320 -0.003 0.000 0.197 123 K C 0.495 177.100 176.600 0.008 0.000 1.025 123 K CA 0.555 56.844 56.287 0.003 0.000 1.104 123 K CB 0.714 33.209 32.500 -0.008 0.000 0.855 123 K HN 0.105 nan 8.250 nan 0.000 0.531 124 G N 1.097 109.912 108.800 0.025 0.000 2.338 124 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.296 124 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.296 124 G C -0.103 174.839 174.900 0.070 0.000 1.040 124 G CA 0.538 45.663 45.100 0.042 0.000 1.004 124 G HN 0.473 nan 8.290 nan 0.000 0.509 125 V N -2.717 117.246 119.914 0.082 0.000 3.046 125 V HA 0.874 4.992 4.120 -0.003 0.000 0.316 125 V C 0.509 176.744 176.094 0.235 0.000 1.104 125 V CA -1.853 60.545 62.300 0.162 0.000 1.006 125 V CB 2.077 33.895 31.823 -0.008 0.000 1.058 125 V HN 0.347 nan 8.190 nan 0.000 0.440 126 L N 2.982 124.474 121.223 0.448 0.000 2.290 126 L HA 0.547 4.885 4.340 -0.003 0.000 0.284 126 L C -0.538 176.426 176.870 0.158 0.000 1.078 126 L CA -0.336 54.611 54.840 0.179 0.000 0.815 126 L CB 1.298 43.332 42.059 -0.043 0.000 1.162 126 L HN 0.602 nan 8.230 nan 0.000 0.435 127 L N 3.481 124.766 121.223 0.103 0.000 2.325 127 L HA 0.652 4.990 4.340 -0.003 0.000 0.281 127 L C -0.400 176.529 176.870 0.097 0.000 1.004 127 L CA 0.353 55.249 54.840 0.094 0.000 0.823 127 L CB 1.813 43.919 42.059 0.078 0.000 1.236 127 L HN 0.580 nan 8.230 nan 0.000 0.415 128 S N 3.490 119.261 115.700 0.118 0.000 2.569 128 S HA 0.864 5.332 4.470 -0.003 0.000 0.280 128 S C -1.376 173.337 174.600 0.187 0.000 1.111 128 S CA -0.540 57.756 58.200 0.161 0.000 0.887 128 S CB 1.637 64.935 63.200 0.164 0.000 1.095 128 S HN 0.434 nan 8.310 nan 0.000 0.476 129 V N 3.946 123.985 119.914 0.208 0.000 2.483 129 V HA 0.381 4.499 4.120 -0.003 0.000 0.295 129 V C -0.693 175.476 176.094 0.126 0.000 1.035 129 V CA -0.694 61.677 62.300 0.119 0.000 0.896 129 V CB 1.312 33.175 31.823 0.067 0.000 0.986 129 V HN 0.923 nan 8.190 nan 0.000 0.447 130 Y N 4.278 124.468 120.300 -0.184 0.000 2.724 130 Y HA 0.236 4.784 4.550 -0.003 0.000 0.354 130 Y C 0.835 176.514 175.900 -0.370 0.000 1.270 130 Y CA -0.343 57.499 58.100 -0.429 0.000 1.902 130 Y CB -0.688 37.581 38.460 -0.320 0.000 1.981 130 Y HN 0.632 nan 8.280 nan 0.000 0.428 131 H N 3.751 122.705 119.070 -0.193 0.000 2.998 131 H HA 0.037 4.591 4.556 -0.003 0.000 0.241 131 H C 0.824 176.001 175.328 -0.252 0.000 1.852 131 H CA 0.056 56.006 56.048 -0.164 0.000 1.419 131 H CB -0.236 29.498 29.762 -0.046 0.000 1.793 131 H HN 0.696 nan 8.280 nan 0.000 0.553 132 N N 0.992 119.363 118.700 -0.548 0.000 2.467 132 N HA -0.094 4.644 4.740 -0.003 0.000 0.184 132 N C 1.357 176.827 175.510 -0.066 0.000 1.106 132 N CA 0.043 52.818 53.050 -0.458 0.000 0.892 132 N CB 0.125 37.751 38.487 -1.436 0.000 0.969 132 N HN 0.105 nan 8.380 nan 0.000 0.454 133 R N 0.878 121.296 120.500 -0.136 0.000 2.357 133 R HA 0.168 4.506 4.340 -0.003 0.000 0.202 133 R C 1.647 177.826 176.300 -0.201 0.000 1.047 133 R CA 0.275 56.318 56.100 -0.094 0.000 1.034 133 R CB -0.363 29.837 30.300 -0.165 0.000 0.875 133 R HN 0.342 nan 8.270 nan 0.000 0.473 134 R N -1.307 118.989 120.500 -0.340 0.000 2.280 134 R HA -0.031 4.308 4.340 -0.003 0.000 0.207 134 R C 0.402 176.353 176.300 -0.582 0.000 1.043 134 R CA 0.717 56.416 56.100 -0.668 0.000 1.006 134 R CB 0.168 29.678 30.300 -1.317 0.000 0.885 134 R HN 0.297 nan 8.270 nan 0.000 0.467 135 W N 1.033 122.446 121.300 0.188 0.000 2.771 135 W HA 0.219 4.877 4.660 -0.003 0.000 0.412 135 W C -0.581 176.067 176.519 0.215 0.000 0.965 135 W CA -1.047 56.438 57.345 0.232 0.000 2.045 135 W CB 0.162 29.776 29.460 0.258 0.000 1.176 135 W HN -0.091 nan 8.180 nan 0.000 0.634 136 D N 1.067 121.658 120.400 0.319 0.000 2.399 136 D HA -0.055 4.583 4.640 -0.003 0.000 0.241 136 D C 1.610 177.988 176.300 0.131 0.000 1.133 136 D CA 0.532 54.639 54.000 0.179 0.000 0.890 136 D CB 0.905 41.796 40.800 0.152 0.000 1.201 136 D HN 0.018 nan 8.370 nan 0.000 0.432 137 N N 1.930 120.662 118.700 0.054 0.000 2.036 137 N HA -0.264 4.474 4.740 -0.003 0.000 0.195 137 N C 0.893 176.438 175.510 0.057 0.000 1.037 137 N CA 1.913 54.991 53.050 0.046 0.000 0.855 137 N CB -0.539 37.962 38.487 0.022 0.000 1.033 137 N HN 0.477 nan 8.380 nan 0.000 0.423 138 D N -0.425 120.030 120.400 0.092 0.000 2.104 138 D HA -0.204 4.434 4.640 -0.003 0.000 0.194 138 D C 1.692 177.973 176.300 -0.032 0.000 0.994 138 D CA 0.816 54.865 54.000 0.082 0.000 0.830 138 D CB -1.034 39.876 40.800 0.183 0.000 0.959 138 D HN 0.335 nan 8.370 nan 0.000 0.452 139 F N 0.904 120.776 119.950 -0.130 0.000 2.186 139 F HA 0.061 4.587 4.527 -0.003 0.000 0.299 139 F C 2.152 177.848 175.800 -0.173 0.000 1.090 139 F CA 0.884 58.774 58.000 -0.184 0.000 1.307 139 F CB -0.225 38.713 39.000 -0.104 0.000 1.019 139 F HN -0.090 nan 8.300 nan 0.000 0.489 140 L N -0.634 120.521 121.223 -0.113 0.000 2.079 140 L HA -0.264 4.074 4.340 -0.003 0.000 0.210 140 L C 2.273 178.998 176.870 -0.242 0.000 1.081 140 L CA 1.853 56.586 54.840 -0.180 0.000 0.752 140 L CB -1.150 40.899 42.059 -0.016 0.000 0.896 140 L HN 0.136 nan 8.230 nan 0.000 0.433 141 T N -0.022 114.407 114.554 -0.208 0.000 2.777 141 T HA -0.113 4.236 4.350 -0.003 0.000 0.266 141 T C 1.917 176.364 174.700 -0.422 0.000 1.040 141 T CA 1.166 63.115 62.100 -0.251 0.000 1.141 141 T CB -0.155 68.625 68.868 -0.146 0.000 0.868 141 T HN 0.189 nan 8.240 nan 0.000 0.444 142 I N 0.895 121.173 120.570 -0.487 0.000 2.127 142 I HA -0.221 3.947 4.170 -0.003 0.000 0.241 142 I C 2.582 178.385 176.117 -0.524 0.000 1.075 142 I CA 1.465 62.426 61.300 -0.564 0.000 1.334 142 I CB -0.335 37.364 38.000 -0.501 0.000 1.040 142 I HN 0.202 nan 8.210 nan 0.000 0.405 143 K N 0.740 120.773 120.400 -0.611 0.000 2.074 143 K HA -0.266 4.052 4.320 -0.003 0.000 0.209 143 K C 2.180 178.584 176.600 -0.327 0.000 1.048 143 K CA 1.651 57.645 56.287 -0.490 0.000 0.926 143 K CB -0.192 31.999 32.500 -0.515 0.000 0.713 143 K HN 0.160 nan 8.250 nan 0.000 0.444 144 K N 1.180 121.404 120.400 -0.293 0.000 2.057 144 K HA -0.112 4.206 4.320 -0.003 0.000 0.207 144 K C 2.007 178.473 176.600 -0.224 0.000 1.049 144 K CA 1.033 57.189 56.287 -0.219 0.000 0.931 144 K CB -0.041 32.346 32.500 -0.188 0.000 0.714 144 K HN 0.029 nan 8.250 nan 0.000 0.440 145 L N 0.510 121.557 121.223 -0.294 0.000 1.994 145 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 145 L C 2.389 179.131 176.870 -0.214 0.000 1.071 145 L CA 1.311 55.984 54.840 -0.278 0.000 0.745 145 L CB -0.469 41.341 42.059 -0.414 0.000 0.892 145 L HN 0.218 nan 8.230 nan 0.000 0.431 146 I N 0.015 120.445 120.570 -0.234 0.000 2.118 146 I HA -0.366 3.802 4.170 -0.003 0.000 0.241 146 I C 2.743 178.771 176.117 -0.150 0.000 1.070 146 I CA 1.970 63.160 61.300 -0.182 0.000 1.327 146 I CB -0.334 37.535 38.000 -0.219 0.000 1.034 146 I HN 0.373 nan 8.210 nan 0.000 0.405 147 S N -0.357 115.246 115.700 -0.162 0.000 2.474 147 S HA -0.130 4.338 4.470 -0.003 0.000 0.235 147 S C 1.503 176.044 174.600 -0.098 0.000 0.997 147 S CA 0.818 58.944 58.200 -0.124 0.000 0.949 147 S CB -0.409 62.718 63.200 -0.122 0.000 0.766 147 S HN 0.505 nan 8.310 nan 0.000 0.517 148 E N 0.868 121.005 120.200 -0.104 0.000 2.437 148 E HA 0.323 4.671 4.350 -0.003 0.000 0.189 148 E C 0.909 177.468 176.600 -0.069 0.000 1.054 148 E CA 0.060 56.411 56.400 -0.082 0.000 0.874 148 E CB -0.117 29.531 29.700 -0.086 0.000 1.011 148 E HN 0.658 nan 8.360 nan 0.000 0.474 149 G N 1.152 109.910 108.800 -0.070 0.000 2.249 149 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.273 149 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.273 149 G C 0.874 175.745 174.900 -0.048 0.000 1.036 149 G CA 0.667 45.735 45.100 -0.053 0.000 0.824 149 G HN 0.319 nan 8.290 nan 0.000 0.504 150 S N -1.058 114.602 115.700 -0.067 0.000 2.503 150 S HA 0.306 4.774 4.470 -0.003 0.000 0.217 150 S C 1.121 175.696 174.600 -0.041 0.000 0.999 150 S CA 0.308 58.473 58.200 -0.057 0.000 0.914 150 S CB 0.223 63.370 63.200 -0.089 0.000 0.782 150 S HN 0.437 nan 8.310 nan 0.000 0.520 151 L N 2.360 123.553 121.223 -0.050 0.000 2.732 151 L HA 0.332 4.670 4.340 -0.003 0.000 0.246 151 L C -0.518 176.354 176.870 0.004 0.000 1.407 151 L CA -0.223 54.609 54.840 -0.013 0.000 0.861 151 L CB 0.689 42.727 42.059 -0.034 0.000 1.161 151 L HN 0.036 nan 8.230 nan 0.000 0.510 152 E N 1.179 121.383 120.200 0.007 0.000 2.373 152 E HA -0.010 4.338 4.350 -0.003 0.000 0.267 152 E C -0.051 176.567 176.600 0.029 0.000 1.032 152 E CA 0.107 56.512 56.400 0.009 0.000 0.889 152 E CB 0.873 30.575 29.700 0.004 0.000 0.984 152 E HN 0.247 nan 8.360 nan 0.000 0.425 153 D N 1.941 122.358 120.400 0.028 0.000 2.746 153 D HA -0.205 4.434 4.640 -0.003 0.000 0.241 153 D C -0.704 175.622 176.300 0.042 0.000 1.140 153 D CA 0.344 54.361 54.000 0.029 0.000 0.707 153 D CB -1.274 39.539 40.800 0.022 0.000 1.034 153 D HN 0.396 nan 8.370 nan 0.000 0.423 154 I N 1.407 122.013 120.570 0.059 0.000 2.668 154 I HA -0.039 4.129 4.170 -0.003 0.000 0.285 154 I C 1.846 177.962 176.117 -0.002 0.000 1.168 154 I CA 0.293 61.635 61.300 0.070 0.000 1.424 154 I CB 0.480 38.574 38.000 0.156 0.000 1.377 154 I HN 0.280 nan 8.210 nan 0.000 0.560 155 N N 2.756 121.481 118.700 0.042 0.000 2.454 155 N HA 0.032 4.771 4.740 -0.003 0.000 0.177 155 N C -0.131 175.401 175.510 0.036 0.000 1.049 155 N CA 0.024 53.089 53.050 0.024 0.000 0.887 155 N CB 0.535 39.055 38.487 0.055 0.000 1.095 155 N HN 0.474 nan 8.380 nan 0.000 0.446 156 T N -0.417 114.196 114.554 0.098 0.000 2.881 156 T HA 0.255 4.604 4.350 -0.003 0.000 0.290 156 T C -2.137 172.645 174.700 0.136 0.000 1.000 156 T CA -0.471 61.701 62.100 0.120 0.000 0.978 156 T CB 1.532 70.520 68.868 0.201 0.000 0.997 156 T HN 0.210 nan 8.240 nan 0.000 0.443 157 Y N 3.272 123.572 120.300 0.000 0.000 2.349 157 Y HA 0.413 4.962 4.550 -0.003 0.000 0.324 157 Y C -0.611 175.346 175.900 0.094 0.000 1.005 157 Y CA -0.691 57.449 58.100 0.068 0.000 1.240 157 Y CB 0.975 39.515 38.460 0.134 0.000 1.117 157 Y HN 0.538 nan 8.280 nan 0.000 0.463 158 Q N 5.693 125.404 119.800 -0.148 0.000 2.333 158 Q HA 0.650 4.988 4.340 -0.003 0.000 0.265 158 Q C -1.347 174.490 176.000 -0.272 0.000 0.989 158 Q CA -1.180 54.572 55.803 -0.086 0.000 0.842 158 Q CB 2.900 31.658 28.738 0.034 0.000 1.262 158 Q HN 0.433 nan 8.270 nan 0.000 0.451 159 V N 1.768 121.521 119.914 -0.268 0.000 2.444 159 V HA 0.406 4.524 4.120 -0.003 0.000 0.294 159 V C -0.158 175.584 176.094 -0.586 0.000 1.022 159 V CA -0.688 61.331 62.300 -0.469 0.000 0.850 159 V CB 1.623 33.226 31.823 -0.366 0.000 0.992 159 V HN 0.868 nan 8.190 nan 0.000 0.426 160 S N 4.374 119.628 115.700 -0.742 0.000 2.509 160 S HA 0.709 5.178 4.470 -0.003 0.000 0.297 160 S C -1.013 173.278 174.600 -0.516 0.000 1.118 160 S CA -0.517 57.088 58.200 -0.992 0.000 1.074 160 S CB 1.307 63.973 63.200 -0.890 0.000 1.038 160 S HN 0.785 nan 8.310 nan 0.000 0.498 161 Y N 2.961 122.947 120.300 -0.523 0.000 2.563 161 Y HA 0.353 4.901 4.550 -0.002 0.000 0.351 161 Y C -0.662 175.100 175.900 -0.229 0.000 1.087 161 Y CA -0.910 57.027 58.100 -0.271 0.000 1.272 161 Y CB 0.440 38.835 38.460 -0.107 0.000 1.095 161 Y HN 0.761 nan 8.280 nan 0.000 0.620 162 N N 4.402 123.141 118.700 0.064 0.000 2.485 162 N HA 0.547 5.285 4.740 -0.003 0.000 0.280 162 N C -0.969 174.610 175.510 0.115 0.000 1.205 162 N CA -0.581 52.488 53.050 0.033 0.000 0.959 162 N CB 1.750 40.245 38.487 0.014 0.000 1.206 162 N HN 0.643 nan 8.380 nan 0.000 0.545 163 R N -0.540 120.023 120.500 0.105 0.000 2.734 163 R HA 0.274 4.612 4.340 -0.003 0.000 0.271 163 R C -1.858 174.552 176.300 0.183 0.000 1.021 163 R CA -0.774 55.406 56.100 0.134 0.000 0.893 163 R CB 0.682 31.046 30.300 0.106 0.000 1.244 163 R HN 0.509 nan 8.270 nan 0.000 0.464 164 Y N 1.599 121.927 120.300 0.048 0.000 2.854 164 Y HA 0.445 4.994 4.550 -0.002 0.000 0.330 164 Y C -0.735 175.190 175.900 0.042 0.000 1.037 164 Y CA -0.876 57.250 58.100 0.044 0.000 1.263 164 Y CB 0.730 39.214 38.460 0.040 0.000 1.120 164 Y HN 0.579 nan 8.280 nan 0.000 0.532 165 R N 6.589 126.923 120.500 -0.277 0.000 2.651 165 R HA 0.241 4.579 4.340 -0.003 0.000 0.282 165 R C -1.970 174.147 176.300 -0.305 0.000 1.565 165 R CA -1.569 54.372 56.100 -0.265 0.000 1.661 165 R CB 0.690 30.936 30.300 -0.089 0.000 1.189 165 R HN 0.408 nan 8.270 nan 0.000 0.621 166 P HA -0.120 nan 4.420 nan 0.000 0.217 166 P C 0.023 177.231 177.300 -0.154 0.000 1.150 166 P CA 0.975 63.890 63.100 -0.308 0.000 0.832 166 P CB 0.452 31.941 31.700 -0.353 0.000 0.787 167 E N -0.096 120.019 120.200 -0.141 0.000 2.313 167 E HA 0.244 4.593 4.350 -0.003 0.000 0.276 167 E C -0.537 176.031 176.600 -0.055 0.000 1.031 167 E CA -0.402 55.955 56.400 -0.073 0.000 0.857 167 E CB 0.702 30.370 29.700 -0.053 0.000 1.040 167 E HN -0.173 nan 8.360 nan 0.000 0.408 168 V N 3.111 123.006 119.914 -0.032 0.000 2.567 168 V HA 0.405 4.523 4.120 -0.003 0.000 0.289 168 V C 1.037 177.124 176.094 -0.012 0.000 1.049 168 V CA -0.240 62.049 62.300 -0.019 0.000 0.969 168 V CB 0.741 32.557 31.823 -0.010 0.000 0.995 168 V HN 0.870 nan 8.190 nan 0.000 0.471 180 T N -1.947 112.450 114.554 -0.261 0.000 2.849 180 T HA 0.823 5.171 4.350 -0.003 0.000 0.276 180 T C 0.810 175.541 174.700 0.052 0.000 0.971 180 T CA 0.055 62.106 62.100 -0.080 0.000 0.949 180 T CB 1.394 70.232 68.868 -0.050 0.000 1.093 180 T HN 2.260 nan 8.240 nan 0.000 0.545 181 G N -0.081 108.758 108.800 0.065 0.000 2.699 181 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.686 181 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.686 181 G C 0.587 175.551 174.900 0.107 0.000 1.301 181 G CA 0.342 45.503 45.100 0.102 0.000 0.816 181 G HN 1.572 nan 8.290 nan 0.000 0.595 182 T N -1.163 113.459 114.554 0.115 0.000 2.995 182 T HA 0.027 4.375 4.350 -0.003 0.000 0.269 182 T C 2.459 177.179 174.700 0.033 0.000 1.091 182 T CA 2.014 64.181 62.100 0.111 0.000 1.128 182 T CB -0.036 68.940 68.868 0.181 0.000 0.891 182 T HN 1.240 nan 8.240 nan 0.000 0.492 183 L N -0.081 121.103 121.223 -0.065 0.000 2.027 183 L HA 0.121 4.460 4.340 -0.003 0.000 0.206 183 L C 2.291 178.918 176.870 -0.405 0.000 1.074 183 L CA 1.574 56.116 54.840 -0.498 0.000 0.745 183 L CB -0.864 40.933 42.059 -0.437 0.000 0.898 183 L HN 0.255 nan 8.230 nan 0.000 0.433 184 Y N -0.539 119.652 120.300 -0.182 0.000 2.163 184 Y HA -0.224 4.324 4.550 -0.003 0.000 0.288 184 Y C 2.512 178.317 175.900 -0.158 0.000 1.136 184 Y CA 1.812 59.824 58.100 -0.146 0.000 1.147 184 Y CB -0.299 38.105 38.460 -0.095 0.000 0.987 184 Y HN 0.315 nan 8.280 nan 0.000 0.509 185 D N -0.375 120.046 120.400 0.034 0.000 2.085 185 D HA -0.112 4.526 4.640 -0.003 0.000 0.199 185 D C 1.847 178.071 176.300 -0.126 0.000 0.981 185 D CA 1.488 55.475 54.000 -0.021 0.000 0.834 185 D CB -0.150 40.662 40.800 0.020 0.000 0.992 185 D HN 0.207 nan 8.370 nan 0.000 0.457 186 L N -0.890 120.231 121.223 -0.169 0.000 2.221 186 L HA 0.305 4.643 4.340 -0.003 0.000 0.202 186 L C 2.570 179.318 176.870 -0.204 0.000 1.074 186 L CA 0.730 55.376 54.840 -0.322 0.000 0.795 186 L CB -0.629 40.992 42.059 -0.731 0.000 0.960 186 L HN 0.090 nan 8.230 nan 0.000 0.458 187 G N 0.627 109.242 108.800 -0.307 0.000 2.422 187 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.218 187 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.218 187 G C 1.824 176.570 174.900 -0.258 0.000 1.146 187 G CA 1.096 45.919 45.100 -0.461 0.000 0.769 187 G HN 0.470 nan 8.290 nan 0.000 0.547 188 S N 0.290 115.830 115.700 -0.266 0.000 2.383 188 S HA -0.217 4.251 4.470 -0.003 0.000 0.229 188 S C 2.070 176.600 174.600 -0.116 0.000 1.030 188 S CA 1.574 59.663 58.200 -0.184 0.000 1.002 188 S CB -0.731 62.399 63.200 -0.118 0.000 0.829 188 S HN 0.509 nan 8.310 nan 0.000 0.467 189 H N 2.586 121.681 119.070 0.042 0.000 2.290 189 H HA -0.023 4.531 4.556 -0.003 0.000 0.298 189 H C 2.402 177.715 175.328 -0.026 0.000 1.087 189 H CA 1.854 57.932 56.048 0.051 0.000 1.291 189 H CB -0.631 29.226 29.762 0.159 0.000 1.369 189 H HN 0.721 nan 8.280 nan 0.000 0.492 190 I N -1.511 119.163 120.570 0.174 0.000 2.761 190 I HA -0.046 4.123 4.170 -0.003 0.000 0.261 190 I C 2.169 178.331 176.117 0.075 0.000 1.198 190 I CA 0.831 62.203 61.300 0.119 0.000 1.482 190 I CB -0.314 37.786 38.000 0.168 0.000 1.100 190 I HN -0.004 nan 8.210 nan 0.000 0.445 191 I N 2.168 122.740 120.570 0.003 0.000 2.193 191 I HA -0.258 3.911 4.170 -0.003 0.000 0.240 191 I C 2.333 178.412 176.117 -0.063 0.000 1.084 191 I CA 2.011 63.301 61.300 -0.017 0.000 1.365 191 I CB -0.490 37.458 38.000 -0.087 0.000 1.064 191 I HN 0.263 nan 8.210 nan 0.000 0.410 192 D N 0.563 120.856 120.400 -0.180 0.000 2.133 192 D HA -0.277 4.361 4.640 -0.003 0.000 0.192 192 D C 2.194 178.362 176.300 -0.219 0.000 1.001 192 D CA 1.806 55.630 54.000 -0.294 0.000 0.844 192 D CB 0.011 40.458 40.800 -0.589 0.000 0.944 192 D HN 0.303 nan 8.370 nan 0.000 0.447 193 Q N -0.802 118.835 119.800 -0.271 0.000 2.045 193 Q HA -0.179 4.159 4.340 -0.003 0.000 0.206 193 Q C 2.339 178.301 176.000 -0.064 0.000 0.991 193 Q CA 2.206 57.770 55.803 -0.398 0.000 0.851 193 Q CB -0.340 28.070 28.738 -0.547 0.000 0.911 193 Q HN 0.379 nan 8.270 nan 0.000 0.418 194 T N 1.763 116.335 114.554 0.031 0.000 2.665 194 T HA -0.165 4.184 4.350 -0.003 0.000 0.268 194 T C 1.890 176.610 174.700 0.033 0.000 1.035 194 T CA 1.190 63.314 62.100 0.040 0.000 1.151 194 T CB -0.321 68.683 68.868 0.226 0.000 0.862 194 T HN 0.196 nan 8.240 nan 0.000 0.438 195 L N -0.031 121.229 121.223 0.062 0.000 2.083 195 L HA -0.125 4.214 4.340 -0.003 0.000 0.209 195 L C 2.621 179.505 176.870 0.024 0.000 1.083 195 L CA 1.631 56.517 54.840 0.076 0.000 0.752 195 L CB -0.697 41.390 42.059 0.047 0.000 0.899 195 L HN 0.331 nan 8.230 nan 0.000 0.433 196 H N 0.502 119.509 119.070 -0.104 0.000 2.353 196 H HA -0.123 4.431 4.556 -0.003 0.000 0.300 196 H C 2.198 177.408 175.328 -0.196 0.000 1.090 196 H CA 1.595 57.580 56.048 -0.105 0.000 1.327 196 H CB 0.032 29.760 29.762 -0.056 0.000 1.383 196 H HN 0.144 nan 8.280 nan 0.000 0.508 197 L N -1.374 119.626 121.223 -0.372 0.000 2.093 197 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 197 L C 1.058 177.394 176.870 -0.890 0.000 1.085 197 L CA 1.087 55.400 54.840 -0.879 0.000 0.755 197 L CB -0.095 41.008 42.059 -1.593 0.000 0.904 197 L HN 0.283 nan 8.230 nan 0.000 0.435 198 F N -1.326 118.472 119.950 -0.253 0.000 2.817 198 F HA 0.439 4.964 4.527 -0.003 0.000 0.333 198 F C 1.279 177.009 175.800 -0.117 0.000 1.085 198 F CA 0.075 57.886 58.000 -0.315 0.000 1.170 198 F CB -0.136 38.421 39.000 -0.738 0.000 1.066 198 F HN 0.062 nan 8.300 nan 0.000 0.564 199 G N 1.257 110.126 108.800 0.115 0.000 2.693 199 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.226 199 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.226 199 G C -0.315 174.769 174.900 0.307 0.000 1.354 199 G CA -0.822 44.376 45.100 0.164 0.000 0.873 199 G HN -0.081 nan 8.290 nan 0.000 0.562 200 M N 2.258 121.983 119.600 0.207 0.000 2.211 200 M HA 0.330 4.808 4.480 -0.003 0.000 0.356 200 M C -1.381 174.922 176.300 0.006 0.000 1.216 200 M CA -1.665 53.708 55.300 0.121 0.000 1.134 200 M CB 0.500 33.125 32.600 0.040 0.000 1.564 200 M HN 0.552 nan 8.290 nan 0.000 0.463 201 P HA 0.241 nan 4.420 nan 0.000 0.277 201 P C -0.203 176.888 177.300 -0.348 0.000 1.271 201 P CA -0.306 62.293 63.100 -0.834 0.000 0.795 201 P CB 0.677 31.707 31.700 -1.117 0.000 1.101 202 K N -0.335 119.894 120.400 -0.286 0.000 2.228 202 K HA 0.386 4.704 4.320 -0.003 0.000 0.202 202 K C 0.737 177.261 176.600 -0.125 0.000 1.051 202 K CA 0.403 56.602 56.287 -0.146 0.000 0.960 202 K CB 0.020 32.467 32.500 -0.088 0.000 0.743 202 K HN 0.479 nan 8.250 nan 0.000 0.458 203 A N 0.534 123.261 122.820 -0.156 0.000 2.612 203 A HA 0.572 4.890 4.320 -0.003 0.000 0.293 203 A C -1.562 175.962 177.584 -0.099 0.000 1.075 203 A CA -0.820 51.157 52.037 -0.100 0.000 0.680 203 A CB 1.873 20.834 19.000 -0.065 0.000 1.279 203 A HN -0.060 nan 8.150 nan 0.000 0.411 204 V N 0.906 120.785 119.914 -0.057 0.000 2.588 204 V HA 0.717 4.835 4.120 -0.003 0.000 0.304 204 V C -0.342 175.752 176.094 -0.001 0.000 1.042 204 V CA -0.403 61.878 62.300 -0.031 0.000 0.877 204 V CB 1.956 33.760 31.823 -0.032 0.000 0.996 204 V HN 0.933 nan 8.190 nan 0.000 0.425 205 T N 3.777 118.347 114.554 0.027 0.000 2.812 205 T HA 0.831 5.180 4.350 -0.003 0.000 0.282 205 T C -0.234 174.520 174.700 0.090 0.000 0.990 205 T CA -0.336 61.793 62.100 0.049 0.000 0.960 205 T CB 1.652 70.551 68.868 0.052 0.000 0.948 205 T HN 1.046 nan 8.240 nan 0.000 0.438 206 A N 3.227 126.101 122.820 0.090 0.000 2.539 206 A HA 0.841 5.159 4.320 -0.003 0.000 0.296 206 A C -1.088 176.579 177.584 0.138 0.000 1.073 206 A CA -0.916 51.200 52.037 0.133 0.000 0.700 206 A CB 1.656 20.716 19.000 0.100 0.000 1.296 206 A HN 0.644 nan 8.150 nan 0.000 0.405 207 N N 0.088 118.910 118.700 0.203 0.000 2.346 207 N HA 0.604 5.342 4.740 -0.003 0.000 0.289 207 N C -1.919 173.771 175.510 0.300 0.000 1.027 207 N CA -0.181 52.998 53.050 0.216 0.000 0.864 207 N CB 1.873 40.490 38.487 0.218 0.000 1.370 207 N HN 0.388 nan 8.380 nan 0.000 0.481 208 V N 4.981 125.043 119.914 0.247 0.000 2.482 208 V HA 0.550 4.668 4.120 -0.003 0.000 0.295 208 V C -0.136 176.100 176.094 0.237 0.000 1.026 208 V CA -0.500 61.960 62.300 0.266 0.000 0.856 208 V CB 0.956 32.874 31.823 0.158 0.000 1.001 208 V HN 0.796 nan 8.190 nan 0.000 0.424 209 M N 3.554 123.341 119.600 0.311 0.000 2.846 209 M HA 1.008 5.486 4.480 -0.003 0.000 0.282 209 M C -0.712 175.686 176.300 0.163 0.000 1.266 209 M CA -0.979 54.425 55.300 0.173 0.000 0.766 209 M CB 2.466 35.097 32.600 0.051 0.000 1.739 209 M HN 0.425 nan 8.290 nan 0.000 0.442 210 A N 0.761 123.631 122.820 0.083 0.000 2.431 210 A HA 0.404 4.723 4.320 -0.003 0.000 0.318 210 A C 0.191 177.788 177.584 0.021 0.000 1.330 210 A CA -0.552 51.526 52.037 0.068 0.000 0.804 210 A CB 0.821 19.851 19.000 0.050 0.000 1.135 210 A HN 0.971 nan 8.150 nan 0.000 0.483 211 Q N 0.923 120.734 119.800 0.018 0.000 2.123 211 Q HA -0.018 4.320 4.340 -0.003 0.000 0.199 211 Q C 0.525 176.518 176.000 -0.011 0.000 0.966 211 Q CA 0.868 56.650 55.803 -0.035 0.000 0.845 211 Q CB 0.072 28.779 28.738 -0.053 0.000 0.907 211 Q HN 0.785 nan 8.270 nan 0.000 0.439 212 R N 0.902 121.408 120.500 0.010 0.000 2.679 212 R HA -0.057 4.281 4.340 -0.003 0.000 0.268 212 R C 0.995 177.294 176.300 -0.002 0.000 1.044 212 R CA 0.012 56.113 56.100 0.002 0.000 1.105 212 R CB 0.306 30.606 30.300 -0.000 0.000 0.989 212 R HN 0.262 nan 8.270 nan 0.000 0.447 213 E N 1.783 121.980 120.200 -0.005 0.000 2.160 213 E HA -0.250 4.098 4.350 -0.003 0.000 0.195 213 E C 0.215 176.814 176.600 -0.003 0.000 0.991 213 E CA 1.560 57.957 56.400 -0.005 0.000 0.810 213 E CB 0.171 29.869 29.700 -0.004 0.000 0.742 213 E HN 0.494 nan 8.360 nan 0.000 0.466 214 N N -0.748 117.951 118.700 -0.001 0.000 2.200 214 N HA 0.215 4.953 4.740 -0.003 0.000 0.224 214 N C -1.111 174.401 175.510 0.004 0.000 1.179 214 N CA 0.146 53.196 53.050 0.000 0.000 0.877 214 N CB 1.408 39.895 38.487 -0.001 0.000 1.072 214 N HN 0.099 nan 8.380 nan 0.000 0.519 215 A N 0.530 123.355 122.820 0.007 0.000 2.488 215 A HA 0.096 4.414 4.320 -0.003 0.000 0.249 215 A C 1.039 178.633 177.584 0.017 0.000 1.083 215 A CA 0.253 52.299 52.037 0.014 0.000 0.768 215 A CB 0.392 19.406 19.000 0.022 0.000 1.017 215 A HN 0.208 nan 8.150 nan 0.000 0.496 216 E N 0.762 120.972 120.200 0.018 0.000 2.364 216 E HA 0.009 4.357 4.350 -0.003 0.000 0.196 216 E C 0.602 177.219 176.600 0.028 0.000 0.990 216 E CA 1.044 57.455 56.400 0.019 0.000 0.886 216 E CB 0.340 30.047 29.700 0.012 0.000 0.866 216 E HN 0.880 nan 8.360 nan 0.000 0.493 217 T N -1.491 113.083 114.554 0.034 0.000 2.952 217 T HA 0.431 4.779 4.350 -0.003 0.000 0.286 217 T C 0.443 175.186 174.700 0.072 0.000 1.024 217 T CA -0.791 61.337 62.100 0.047 0.000 1.029 217 T CB 2.163 71.055 68.868 0.040 0.000 1.094 217 T HN -0.274 nan 8.240 nan 0.000 0.515 218 V N 3.094 123.065 119.914 0.095 0.000 2.529 218 V HA 0.197 4.315 4.120 -0.003 0.000 0.292 218 V C 0.668 176.848 176.094 0.142 0.000 1.028 218 V CA 0.349 62.730 62.300 0.134 0.000 1.074 218 V CB 0.102 32.016 31.823 0.151 0.000 0.958 218 V HN 1.143 nan 8.190 nan 0.000 0.481 219 D N 2.603 123.103 120.400 0.166 0.000 2.582 219 D HA 0.133 4.772 4.640 -0.003 0.000 0.246 219 D C -0.523 175.905 176.300 0.212 0.000 1.334 219 D CA -0.216 53.876 54.000 0.153 0.000 0.805 219 D CB 0.082 40.943 40.800 0.102 0.000 1.087 219 D HN 0.430 nan 8.370 nan 0.000 0.499 220 Y N 0.973 121.335 120.300 0.104 0.000 2.436 220 Y HA 0.514 5.063 4.550 -0.003 0.000 0.327 220 Y C -2.243 173.760 175.900 0.172 0.000 1.138 220 Y CA -1.495 56.635 58.100 0.051 0.000 1.042 220 Y CB 1.159 39.645 38.460 0.043 0.000 1.302 220 Y HN -0.069 nan 8.280 nan 0.000 0.439 221 F N 3.618 123.275 119.950 -0.487 0.000 2.631 221 F HA 0.664 5.189 4.527 -0.003 0.000 0.308 221 F C -2.004 173.608 175.800 -0.313 0.000 1.097 221 F CA -0.851 56.989 58.000 -0.266 0.000 0.952 221 F CB 1.929 40.867 39.000 -0.103 0.000 1.307 221 F HN 0.599 nan 8.300 nan 0.000 0.450 222 H N 3.316 122.441 119.070 0.092 0.000 3.240 222 H HA 0.537 5.091 4.556 -0.003 0.000 0.326 222 H C -2.282 173.155 175.328 0.182 0.000 1.015 222 H CA -0.485 55.626 56.048 0.105 0.000 1.504 222 H CB 1.720 31.498 29.762 0.026 0.000 1.754 222 H HN 0.700 nan 8.280 nan 0.000 0.505 223 L N 4.167 125.477 121.223 0.145 0.000 2.313 223 L HA 0.337 4.676 4.340 -0.003 0.000 0.283 223 L C 0.415 177.349 176.870 0.106 0.000 1.013 223 L CA -0.298 54.626 54.840 0.141 0.000 0.816 223 L CB 1.950 44.068 42.059 0.098 0.000 1.236 223 L HN 0.524 nan 8.230 nan 0.000 0.419 224 T N 4.313 118.948 114.554 0.135 0.000 2.758 224 T HA 0.547 4.895 4.350 -0.003 0.000 0.285 224 T C -0.332 174.408 174.700 0.067 0.000 0.981 224 T CA -0.378 61.790 62.100 0.113 0.000 0.965 224 T CB 0.719 69.661 68.868 0.122 0.000 0.927 224 T HN 0.084 nan 8.240 nan 0.000 0.448 225 L N 3.913 125.185 121.223 0.081 0.000 2.255 225 L HA 0.331 4.669 4.340 -0.003 0.000 0.289 225 L C 0.387 177.213 176.870 -0.074 0.000 1.046 225 L CA -0.443 54.390 54.840 -0.012 0.000 0.816 225 L CB 0.787 42.913 42.059 0.111 0.000 1.197 225 L HN 0.548 nan 8.230 nan 0.000 0.427 226 D N 2.688 122.977 120.400 -0.185 0.000 2.338 226 D HA 0.045 4.684 4.640 -0.003 0.000 0.255 226 D C -0.432 175.683 176.300 -0.308 0.000 1.237 226 D CA 0.235 54.147 54.000 -0.146 0.000 0.883 226 D CB 0.350 41.090 40.800 -0.101 0.000 1.087 226 D HN 0.339 nan 8.370 nan 0.000 0.485 227 Y N 2.417 122.687 120.300 -0.049 0.000 2.720 227 Y HA 0.336 4.884 4.550 -0.003 0.000 0.268 227 Y C 1.573 177.441 175.900 -0.054 0.000 1.142 227 Y CA 0.040 58.101 58.100 -0.065 0.000 1.193 227 Y CB 0.820 39.198 38.460 -0.138 0.000 1.176 227 Y HN 0.659 nan 8.280 nan 0.000 0.542 228 G N 1.234 110.069 108.800 0.059 0.000 2.559 228 G HA2 -0.477 3.481 3.960 -0.003 0.000 0.282 228 G HA3 -0.477 3.481 3.960 -0.003 0.000 0.282 228 G C 1.316 176.240 174.900 0.039 0.000 1.177 228 G CA 0.614 45.738 45.100 0.040 0.000 0.960 228 G HN 0.392 nan 8.290 nan 0.000 0.540 229 K N 0.358 120.777 120.400 0.031 0.000 2.057 229 K HA 0.103 4.421 4.320 -0.003 0.000 0.207 229 K C 1.534 178.144 176.600 0.017 0.000 1.049 229 K CA 1.458 57.758 56.287 0.021 0.000 0.931 229 K CB -0.270 32.239 32.500 0.014 0.000 0.714 229 K HN 0.714 nan 8.250 nan 0.000 0.440 230 L N 2.585 123.808 121.223 -0.000 0.000 2.410 230 L HA 0.124 4.462 4.340 -0.003 0.000 0.273 230 L C -1.150 175.738 176.870 0.031 0.000 1.144 230 L CA 0.439 55.243 54.840 -0.060 0.000 0.863 230 L CB 1.068 42.973 42.059 -0.257 0.000 1.140 230 L HN 0.197 nan 8.230 nan 0.000 0.463 231 Q N 4.775 124.593 119.800 0.030 0.000 2.330 231 Q HA 0.665 5.003 4.340 -0.003 0.000 0.269 231 Q C -1.027 175.043 176.000 0.118 0.000 1.022 231 Q CA -0.465 55.397 55.803 0.099 0.000 0.796 231 Q CB 1.985 30.776 28.738 0.088 0.000 1.271 231 Q HN 0.823 nan 8.270 nan 0.000 0.450 232 A N 4.329 127.269 122.820 0.200 0.000 2.287 232 A HA 0.690 5.009 4.320 -0.003 0.000 0.317 232 A C -0.479 177.244 177.584 0.232 0.000 1.220 232 A CA -0.570 51.624 52.037 0.263 0.000 0.835 232 A CB 0.579 19.776 19.000 0.328 0.000 1.180 232 A HN 0.553 nan 8.150 nan 0.000 0.500 233 I N 3.404 124.095 120.570 0.202 0.000 2.378 233 I HA 0.426 4.595 4.170 -0.003 0.000 0.291 233 I C -0.656 175.542 176.117 0.135 0.000 0.992 233 I CA -0.399 60.973 61.300 0.120 0.000 1.154 233 I CB 0.901 38.950 38.000 0.082 0.000 1.315 233 I HN 0.501 nan 8.210 nan 0.000 0.448 234 L N 8.214 129.499 121.223 0.102 0.000 2.376 234 L HA 0.583 4.921 4.340 -0.003 0.000 0.275 234 L C -0.924 176.051 176.870 0.176 0.000 0.987 234 L CA -0.783 54.141 54.840 0.140 0.000 0.828 234 L CB 1.667 43.840 42.059 0.190 0.000 1.249 234 L HN 0.606 nan 8.230 nan 0.000 0.409 235 Y N 0.655 120.869 120.300 -0.143 0.000 2.670 235 Y HA 0.961 5.509 4.550 -0.003 0.000 0.334 235 Y C -0.440 175.009 175.900 -0.751 0.000 1.185 235 Y CA -1.192 56.598 58.100 -0.516 0.000 1.053 235 Y CB 2.178 40.326 38.460 -0.521 0.000 1.298 235 Y HN 0.582 nan 8.280 nan 0.000 0.459 236 G N -0.305 107.809 108.800 -1.143 0.000 2.633 236 G HA2 0.532 4.490 3.960 -0.003 0.000 0.299 236 G HA3 0.532 4.490 3.960 -0.003 0.000 0.299 236 G C -1.379 173.135 174.900 -0.643 0.000 1.501 236 G CA -0.164 44.459 45.100 -0.795 0.000 0.887 236 G HN 1.204 nan 8.290 nan 0.000 0.561 237 G N -0.834 107.840 108.800 -0.209 0.000 2.932 237 G HA2 0.582 4.540 3.960 -0.003 0.000 0.283 237 G HA3 0.582 4.540 3.960 -0.003 0.000 0.283 237 G C 0.285 175.215 174.900 0.050 0.000 1.336 237 G CA 0.097 45.214 45.100 0.028 0.000 1.056 237 G HN 0.975 nan 8.290 nan 0.000 0.522 238 S N -0.836 114.929 115.700 0.107 0.000 2.733 238 S HA 0.229 4.697 4.470 -0.003 0.000 0.247 238 S C 0.438 175.079 174.600 0.068 0.000 1.043 238 S CA -0.179 58.063 58.200 0.071 0.000 1.066 238 S CB 0.154 63.383 63.200 0.050 0.000 1.045 238 S HN 0.432 nan 8.310 nan 0.000 0.586 239 I N 2.106 122.754 120.570 0.129 0.000 2.779 239 I HA 0.365 4.533 4.170 -0.003 0.000 0.294 239 I C -0.954 175.334 176.117 0.284 0.000 1.241 239 I CA -0.240 61.179 61.300 0.199 0.000 1.069 239 I CB 0.825 38.909 38.000 0.141 0.000 1.772 239 I HN -0.133 nan 8.210 nan 0.000 0.582 240 V N 4.792 124.907 119.914 0.336 0.000 2.340 240 V HA 0.242 4.360 4.120 -0.003 0.000 0.277 240 V C -1.600 174.578 176.094 0.141 0.000 1.017 240 V CA -0.997 61.427 62.300 0.207 0.000 0.820 240 V CB 1.534 33.444 31.823 0.145 0.000 1.028 240 V HN 0.262 nan 8.190 nan 0.000 0.436 241 P HA -0.011 nan 4.420 nan 0.000 0.216 241 P C 0.361 177.593 177.300 -0.114 0.000 1.150 241 P CA 1.153 64.061 63.100 -0.319 0.000 0.837 241 P CB 0.410 31.893 31.700 -0.361 0.000 0.786 242 A N -0.710 122.098 122.820 -0.021 0.000 2.398 242 A HA 0.464 4.782 4.320 -0.003 0.000 0.301 242 A C -0.631 176.995 177.584 0.071 0.000 1.041 242 A CA -0.689 51.366 52.037 0.031 0.000 0.711 242 A CB 0.914 19.932 19.000 0.030 0.000 1.240 242 A HN -0.142 nan 8.150 nan 0.000 0.420 243 N N 1.265 120.023 118.700 0.096 0.000 2.529 243 N HA 0.398 5.137 4.740 -0.003 0.000 0.278 243 N C 0.623 176.217 175.510 0.140 0.000 1.146 243 N CA 0.389 53.489 53.050 0.084 0.000 0.980 243 N CB 1.712 40.232 38.487 0.054 0.000 1.124 243 N HN 0.819 nan 8.380 nan 0.000 0.458 244 G N 1.138 109.967 108.800 0.049 0.000 2.508 244 G HA2 0.275 4.234 3.960 -0.003 0.000 0.278 244 G HA3 0.275 4.234 3.960 -0.003 0.000 0.278 244 G C -2.391 172.238 174.900 -0.452 0.000 1.389 244 G CA -0.789 44.294 45.100 -0.028 0.000 1.050 244 G HN 0.334 nan 8.290 nan 0.000 0.522 245 P HA 0.022 nan 4.420 nan 0.000 0.265 245 P C 0.427 177.407 177.300 -0.533 0.000 1.187 245 P CA 0.014 62.477 63.100 -1.063 0.000 0.766 245 P CB 1.120 32.406 31.700 -0.691 0.000 0.820 246 R N 2.171 122.410 120.500 -0.436 0.000 2.090 246 R HA -0.048 4.290 4.340 -0.003 0.000 0.228 246 R C -0.053 175.843 176.300 -0.674 0.000 1.110 246 R CA 1.173 56.972 56.100 -0.501 0.000 0.973 246 R CB 0.011 30.041 30.300 -0.450 0.000 0.869 246 R HN 0.461 nan 8.270 nan 0.000 0.440 247 Y N 0.503 120.642 120.300 -0.268 0.000 2.331 247 Y HA 0.359 4.907 4.550 -0.003 0.000 0.334 247 Y C -0.815 174.922 175.900 -0.272 0.000 0.960 247 Y CA -0.842 57.103 58.100 -0.258 0.000 1.130 247 Y CB 2.184 40.567 38.460 -0.129 0.000 1.164 247 Y HN -0.037 nan 8.280 nan 0.000 0.458 248 Q N 4.634 124.349 119.800 -0.142 0.000 2.341 248 Q HA 0.626 4.965 4.340 -0.003 0.000 0.268 248 Q C -1.240 174.569 176.000 -0.317 0.000 1.013 248 Q CA -0.474 55.206 55.803 -0.205 0.000 0.798 248 Q CB 2.306 30.950 28.738 -0.157 0.000 1.253 248 Q HN 0.636 nan 8.270 nan 0.000 0.457 249 I N 3.050 123.445 120.570 -0.291 0.000 2.418 249 I HA 0.347 4.516 4.170 -0.003 0.000 0.287 249 I C -0.747 175.226 176.117 -0.241 0.000 1.008 249 I CA -0.862 60.342 61.300 -0.159 0.000 1.104 249 I CB 1.230 39.335 38.000 0.174 0.000 1.264 249 I HN 0.487 nan 8.210 nan 0.000 0.438 250 H N 4.516 123.674 119.070 0.147 0.000 2.489 250 H HA 0.685 5.239 4.556 -0.003 0.000 0.343 250 H C 0.101 175.485 175.328 0.095 0.000 1.086 250 H CA -0.701 55.411 56.048 0.107 0.000 1.198 250 H CB 2.078 31.886 29.762 0.077 0.000 1.490 250 H HN 0.789 nan 8.280 nan 0.000 0.504 251 G N 0.855 109.776 108.800 0.202 0.000 3.209 251 G HA2 0.287 4.245 3.960 -0.003 0.000 0.236 251 G HA3 0.287 4.245 3.960 -0.003 0.000 0.236 251 G C 0.576 175.533 174.900 0.095 0.000 1.329 251 G CA -0.785 44.389 45.100 0.123 0.000 1.015 251 G HN 0.489 nan 8.290 nan 0.000 0.571 252 K N -1.471 118.966 120.400 0.062 0.000 2.365 252 K HA 0.158 4.476 4.320 -0.003 0.000 0.197 252 K C 0.328 176.950 176.600 0.038 0.000 1.042 252 K CA 1.760 58.073 56.287 0.043 0.000 0.987 252 K CB 0.267 32.785 32.500 0.030 0.000 0.779 252 K HN 0.358 nan 8.250 nan 0.000 0.484 253 D N -0.328 120.098 120.400 0.044 0.000 2.640 253 D HA 0.025 4.663 4.640 -0.003 0.000 0.282 253 D C -0.565 175.764 176.300 0.050 0.000 1.558 253 D CA -0.356 53.667 54.000 0.038 0.000 0.820 253 D CB 0.003 40.818 40.800 0.025 0.000 1.243 253 D HN 0.167 nan 8.370 nan 0.000 0.456 254 S N -1.489 114.255 115.700 0.073 0.000 2.579 254 S HA 0.846 5.314 4.470 -0.003 0.000 0.272 254 S C -0.893 173.801 174.600 0.157 0.000 1.141 254 S CA -0.575 57.683 58.200 0.096 0.000 0.843 254 S CB 2.167 65.413 63.200 0.076 0.000 1.122 254 S HN -0.042 nan 8.310 nan 0.000 0.468 255 S N 0.797 116.614 115.700 0.195 0.000 2.570 255 S HA 0.802 5.270 4.470 -0.003 0.000 0.286 255 S C -1.817 172.955 174.600 0.286 0.000 1.099 255 S CA -0.590 57.784 58.200 0.290 0.000 0.913 255 S CB 1.271 64.692 63.200 0.369 0.000 1.085 255 S HN 0.724 nan 8.310 nan 0.000 0.480 256 F N 2.598 122.588 119.950 0.067 0.000 2.536 256 F HA 0.674 5.199 4.527 -0.003 0.000 0.322 256 F C -1.490 174.329 175.800 0.031 0.000 1.144 256 F CA -0.852 57.170 58.000 0.037 0.000 0.924 256 F CB 0.582 39.584 39.000 0.002 0.000 1.181 256 F HN 0.440 nan 8.300 nan 0.000 0.438 257 I N 6.322 126.642 120.570 -0.417 0.000 2.436 257 I HA 0.442 4.611 4.170 -0.003 0.000 0.289 257 I C -0.978 174.848 176.117 -0.485 0.000 1.010 257 I CA -0.771 60.331 61.300 -0.331 0.000 1.098 257 I CB 2.060 40.006 38.000 -0.089 0.000 1.266 257 I HN 0.540 nan 8.210 nan 0.000 0.434 258 K N 5.708 125.882 120.400 -0.377 0.000 2.501 258 K HA 0.512 4.831 4.320 -0.003 0.000 0.252 258 K C -1.883 174.694 176.600 -0.037 0.000 0.934 258 K CA -0.585 55.581 56.287 -0.202 0.000 0.797 258 K CB 2.199 34.534 32.500 -0.276 0.000 1.270 258 K HN 0.375 nan 8.250 nan 0.000 0.431 259 Y N 1.014 121.353 120.300 0.064 0.000 2.568 259 Y HA 0.621 5.170 4.550 -0.001 0.000 0.327 259 Y C 0.918 176.969 175.900 0.252 0.000 1.163 259 Y CA 0.695 58.889 58.100 0.157 0.000 1.219 259 Y CB 2.158 40.751 38.460 0.221 0.000 1.308 259 Y HN 0.911 nan 8.280 nan 0.000 0.503 260 G N 0.736 109.721 108.800 0.308 0.000 2.631 260 G HA2 -0.041 3.917 3.960 -0.003 0.000 0.504 260 G HA3 -0.041 3.917 3.960 -0.003 0.000 0.504 260 G C -1.966 172.869 174.900 -0.109 0.000 1.306 260 G CA -0.745 44.325 45.100 -0.050 0.000 0.897 260 G HN 0.580 nan 8.290 nan 0.000 0.520 261 I N 0.338 120.786 120.570 -0.204 0.000 2.722 261 I HA 0.390 4.558 4.170 -0.003 0.000 0.295 261 I C -0.063 175.966 176.117 -0.146 0.000 1.161 261 I CA -0.718 60.478 61.300 -0.173 0.000 1.032 261 I CB 1.944 39.826 38.000 -0.197 0.000 1.244 261 I HN 0.775 nan 8.210 nan 0.000 0.421 262 D N 4.125 124.463 120.400 -0.104 0.000 2.488 262 D HA 0.043 4.681 4.640 -0.003 0.000 0.238 262 D C 0.735 176.944 176.300 -0.152 0.000 1.138 262 D CA 0.480 54.414 54.000 -0.110 0.000 0.873 262 D CB 1.499 42.252 40.800 -0.079 0.000 1.183 262 D HN 0.781 nan 8.370 nan 0.000 0.458 263 G N 2.770 111.448 108.800 -0.203 0.000 3.189 263 G HA2 -0.077 3.882 3.960 -0.003 0.000 0.225 263 G HA3 -0.077 3.882 3.960 -0.003 0.000 0.225 263 G C 1.242 175.972 174.900 -0.282 0.000 1.159 263 G CA -0.037 44.932 45.100 -0.218 0.000 0.763 263 G HN 0.547 nan 8.290 nan 0.000 0.549 264 Q N 0.179 119.768 119.800 -0.350 0.000 2.124 264 Q HA -0.090 4.248 4.340 -0.003 0.000 0.202 264 Q C 2.172 178.174 176.000 0.003 0.000 0.977 264 Q CA 1.237 56.813 55.803 -0.378 0.000 0.850 264 Q CB 0.008 28.425 28.738 -0.535 0.000 0.901 264 Q HN 0.553 nan 8.270 nan 0.000 0.429 265 E N 0.615 120.860 120.200 0.075 0.000 2.051 265 E HA -0.186 4.162 4.350 -0.003 0.000 0.192 265 E C 1.628 178.344 176.600 0.193 0.000 0.991 265 E CA 1.077 57.589 56.400 0.187 0.000 0.799 265 E CB 0.013 29.742 29.700 0.049 0.000 0.748 265 E HN 0.336 nan 8.360 nan 0.000 0.449 266 D N 0.439 120.882 120.400 0.071 0.000 2.149 266 D HA -0.156 4.482 4.640 -0.003 0.000 0.198 266 D C 1.819 178.148 176.300 0.047 0.000 0.990 266 D CA 1.263 55.294 54.000 0.052 0.000 0.839 266 D CB -0.184 40.610 40.800 -0.010 0.000 0.948 266 D HN 0.153 nan 8.370 nan 0.000 0.460 267 A N 0.496 123.309 122.820 -0.012 0.000 1.898 267 A HA -0.087 4.232 4.320 -0.003 0.000 0.216 267 A C 2.413 180.116 177.584 0.199 0.000 1.181 267 A CA 0.743 52.783 52.037 0.005 0.000 0.620 267 A CB -0.666 18.169 19.000 -0.275 0.000 0.819 267 A HN 0.199 nan 8.150 nan 0.000 0.442 268 L N -1.111 120.295 121.223 0.305 0.000 2.093 268 L HA -0.155 4.183 4.340 -0.003 0.000 0.208 268 L C 2.787 179.788 176.870 0.219 0.000 1.085 268 L CA 1.248 56.295 54.840 0.346 0.000 0.755 268 L CB -0.429 41.905 42.059 0.457 0.000 0.904 268 L HN 0.335 nan 8.230 nan 0.000 0.435 269 R N -0.041 120.579 120.500 0.199 0.000 2.120 269 R HA -0.097 4.241 4.340 -0.003 0.000 0.234 269 R C 2.169 178.515 176.300 0.078 0.000 1.123 269 R CA 1.195 57.366 56.100 0.118 0.000 0.975 269 R CB -0.336 30.039 30.300 0.125 0.000 0.866 269 R HN 0.324 nan 8.270 nan 0.000 0.446 270 A N -0.261 122.611 122.820 0.088 0.000 2.208 270 A HA 0.212 4.531 4.320 -0.003 0.000 0.209 270 A C 1.448 179.073 177.584 0.068 0.000 1.161 270 A CA 0.820 52.896 52.037 0.065 0.000 0.782 270 A CB 0.028 19.062 19.000 0.058 0.000 0.816 270 A HN 0.442 nan 8.150 nan 0.000 0.477 271 G N -0.994 107.858 108.800 0.087 0.000 2.175 271 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.244 271 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.244 271 G C 0.312 175.272 174.900 0.101 0.000 0.982 271 G CA 0.123 45.267 45.100 0.075 0.000 0.641 271 G HN 0.572 nan 8.290 nan 0.000 0.527 272 R N 0.485 121.082 120.500 0.161 0.000 2.543 272 R HA 0.493 4.831 4.340 -0.003 0.000 0.277 272 R C 0.225 176.684 176.300 0.263 0.000 1.074 272 R CA 0.297 56.534 56.100 0.229 0.000 1.076 272 R CB 0.507 30.994 30.300 0.312 0.000 0.993 272 R HN 0.272 nan 8.270 nan 0.000 0.459 273 K N 2.919 123.402 120.400 0.137 0.000 2.267 273 K HA 0.344 4.662 4.320 -0.003 0.000 0.246 273 K C -2.384 174.035 176.600 -0.302 0.000 0.954 273 K CA -1.941 54.289 56.287 -0.094 0.000 0.824 273 K CB 1.604 34.055 32.500 -0.082 0.000 1.167 273 K HN 0.312 nan 8.250 nan 0.000 0.431 274 P HA 0.072 nan 4.420 nan 0.000 0.271 274 P C -0.827 176.291 177.300 -0.303 0.000 1.380 274 P CA 0.330 62.880 63.100 -0.916 0.000 0.992 274 P CB 0.592 31.447 31.700 -1.408 0.000 1.230 275 E N 1.492 121.647 120.200 -0.075 0.000 2.490 275 E HA 0.042 4.390 4.350 -0.003 0.000 0.209 275 E C 0.044 176.661 176.600 0.028 0.000 0.971 275 E CA 0.185 56.575 56.400 -0.018 0.000 0.988 275 E CB 0.606 30.313 29.700 0.011 0.000 1.029 275 E HN 0.588 nan 8.360 nan 0.000 0.496 276 D N -2.197 118.250 120.400 0.079 0.000 2.838 276 D HA 0.028 4.666 4.640 -0.003 0.000 0.334 276 D C 0.099 176.480 176.300 0.134 0.000 1.315 276 D CA -0.532 53.520 54.000 0.087 0.000 0.917 276 D CB 0.107 40.952 40.800 0.075 0.000 1.435 276 D HN -0.346 nan 8.370 nan 0.000 0.517 277 D N -0.297 120.165 120.400 0.104 0.000 2.158 277 D HA -0.168 4.470 4.640 -0.003 0.000 0.197 277 D C 1.795 178.173 176.300 0.131 0.000 0.995 277 D CA 2.232 56.297 54.000 0.107 0.000 0.846 277 D CB -0.525 40.319 40.800 0.074 0.000 0.941 277 D HN 0.450 nan 8.370 nan 0.000 0.456 278 S N -0.699 115.078 115.700 0.127 0.000 2.547 278 S HA -0.131 4.337 4.470 -0.003 0.000 0.235 278 S C 0.799 175.472 174.600 0.121 0.000 0.980 278 S CA -0.358 57.906 58.200 0.106 0.000 0.941 278 S CB -0.613 62.637 63.200 0.083 0.000 0.763 278 S HN 0.373 nan 8.310 nan 0.000 0.532 279 W N 2.681 123.991 121.300 0.015 0.000 2.295 279 W HA 0.322 4.980 4.660 -0.002 0.000 0.335 279 W C 0.991 177.505 176.519 -0.009 0.000 1.351 279 W CA 1.209 58.556 57.345 0.004 0.000 1.273 279 W CB -0.268 29.197 29.460 0.007 0.000 1.214 279 W HN 0.564 nan 8.180 nan 0.000 0.563 280 G N 3.679 112.026 108.800 -0.755 0.000 2.160 280 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.251 280 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.251 280 G C 0.149 174.922 174.900 -0.211 0.000 1.008 280 G CA 0.111 44.888 45.100 -0.538 0.000 0.724 280 G HN 1.130 nan 8.290 nan 0.000 0.514 281 A N -0.378 122.356 122.820 -0.144 0.000 2.445 281 A HA 0.531 4.849 4.320 -0.003 0.000 0.242 281 A C 0.538 178.114 177.584 -0.013 0.000 1.075 281 A CA 0.431 52.453 52.037 -0.025 0.000 0.777 281 A CB 0.452 19.460 19.000 0.013 0.000 1.013 281 A HN 0.347 nan 8.150 nan 0.000 0.493 282 D N 0.444 120.906 120.400 0.102 0.000 2.354 282 D HA 0.385 5.023 4.640 -0.003 0.000 0.247 282 D C -0.415 175.956 176.300 0.119 0.000 1.138 282 D CA -0.123 53.966 54.000 0.149 0.000 0.958 282 D CB 1.346 42.329 40.800 0.305 0.000 1.144 282 D HN 0.164 nan 8.370 nan 0.000 0.458 283 V N 4.564 124.513 119.914 0.058 0.000 2.408 283 V HA 0.114 4.232 4.120 -0.003 0.000 0.267 283 V C -1.273 174.662 176.094 -0.266 0.000 1.047 283 V CA -1.165 61.128 62.300 -0.012 0.000 0.937 283 V CB 1.255 33.162 31.823 0.140 0.000 0.999 283 V HN 0.546 nan 8.190 nan 0.000 0.472 284 P HA -0.248 nan 4.420 nan 0.000 0.220 284 P C 1.386 178.232 177.300 -0.757 0.000 1.155 284 P CA 1.432 63.749 63.100 -1.305 0.000 0.880 284 P CB 0.138 31.467 31.700 -0.619 0.000 0.790 285 E N -1.618 118.339 120.200 -0.405 0.000 2.472 285 E HA -0.114 4.235 4.350 -0.003 0.000 0.200 285 E C 0.978 177.211 176.600 -0.612 0.000 1.046 285 E CA 0.917 57.045 56.400 -0.453 0.000 0.871 285 E CB -0.824 28.584 29.700 -0.487 0.000 0.806 285 E HN 0.370 nan 8.360 nan 0.000 0.533 286 F N -0.142 119.715 119.950 -0.156 0.000 2.661 286 F HA 0.179 4.705 4.527 -0.002 0.000 0.306 286 F C 0.234 176.110 175.800 0.127 0.000 1.094 286 F CA -0.796 57.199 58.000 -0.009 0.000 1.254 286 F CB 0.198 39.200 39.000 0.004 0.000 1.040 286 F HN -0.208 nan 8.300 nan 0.000 0.562 287 Y N 1.265 121.635 120.300 0.118 0.000 2.683 287 Y HA 0.275 4.823 4.550 -0.003 0.000 0.340 287 Y C 1.278 177.222 175.900 0.074 0.000 1.245 287 Y CA -0.625 57.539 58.100 0.106 0.000 1.485 287 Y CB -0.240 38.264 38.460 0.072 0.000 1.328 287 Y HN 0.044 nan 8.280 nan 0.000 0.603 288 G N 2.821 111.772 108.800 0.251 0.000 2.544 288 G HA2 0.256 4.214 3.960 -0.003 0.000 0.242 288 G HA3 0.256 4.214 3.960 -0.003 0.000 0.242 288 G C -0.648 174.281 174.900 0.048 0.000 1.247 288 G CA -0.799 44.260 45.100 -0.069 0.000 0.840 288 G HN 0.527 nan 8.290 nan 0.000 0.578 289 K N 1.039 121.371 120.400 -0.113 0.000 2.293 289 K HA 0.280 4.598 4.320 -0.003 0.000 0.267 289 K C -1.027 175.654 176.600 0.134 0.000 1.010 289 K CA -0.739 55.573 56.287 0.042 0.000 0.875 289 K CB 2.123 34.638 32.500 0.025 0.000 1.106 289 K HN 0.245 nan 8.250 nan 0.000 0.450 290 L N 2.973 124.343 121.223 0.245 0.000 2.255 290 L HA 0.234 4.573 4.340 -0.003 0.000 0.289 290 L C -0.678 176.278 176.870 0.143 0.000 1.046 290 L CA 0.305 55.300 54.840 0.259 0.000 0.816 290 L CB 1.238 43.427 42.059 0.216 0.000 1.197 290 L HN 0.496 nan 8.230 nan 0.000 0.427 291 T N 3.341 117.975 114.554 0.133 0.000 2.795 291 T HA 0.560 4.908 4.350 -0.003 0.000 0.282 291 T C -0.250 174.500 174.700 0.084 0.000 0.980 291 T CA -0.357 61.798 62.100 0.092 0.000 1.012 291 T CB 1.001 69.919 68.868 0.083 0.000 0.936 291 T HN 0.632 nan 8.240 nan 0.000 0.457 292 T N 3.740 118.329 114.554 0.059 0.000 2.848 292 T HA 0.583 4.932 4.350 -0.003 0.000 0.285 292 T C -0.232 174.488 174.700 0.034 0.000 0.995 292 T CA -0.581 61.546 62.100 0.046 0.000 0.970 292 T CB 0.815 69.704 68.868 0.035 0.000 0.976 292 T HN 0.428 nan 8.240 nan 0.000 0.441 293 I N 2.401 122.989 120.570 0.030 0.000 2.378 293 I HA 0.681 4.849 4.170 -0.003 0.000 0.291 293 I C 0.526 176.653 176.117 0.017 0.000 0.992 293 I CA -0.992 60.321 61.300 0.021 0.000 1.154 293 I CB 1.305 39.316 38.000 0.018 0.000 1.315 293 I HN 0.654 nan 8.210 nan 0.000 0.448 294 R N 4.452 124.960 120.500 0.013 0.000 2.412 294 R HA 0.678 5.016 4.340 -0.003 0.000 0.304 294 R C 0.601 176.905 176.300 0.008 0.000 1.066 294 R CA -0.154 55.952 56.100 0.010 0.000 0.923 294 R CB 0.547 30.852 30.300 0.008 0.000 1.156 294 R HN 1.065 nan 8.270 nan 0.000 0.513 295 G N 1.090 109.894 108.800 0.007 0.000 2.793 295 G HA2 -0.374 3.585 3.960 -0.003 0.000 0.334 295 G HA3 -0.374 3.585 3.960 -0.003 0.000 0.334 295 G C 1.620 176.523 174.900 0.005 0.000 1.186 295 G CA 1.360 46.464 45.100 0.005 0.000 0.960 295 G HN 1.173 nan 8.290 nan 0.000 0.562 296 S N 1.009 116.712 115.700 0.005 0.000 2.486 296 S HA 0.219 4.687 4.470 -0.003 0.000 0.220 296 S C 0.486 175.089 174.600 0.006 0.000 1.011 296 S CA 0.726 58.929 58.200 0.005 0.000 0.921 296 S CB 0.007 63.209 63.200 0.004 0.000 0.785 296 S HN 0.555 nan 8.310 nan 0.000 0.517 297 D N 2.420 122.824 120.400 0.007 0.000 2.339 297 D HA 0.186 4.824 4.640 -0.003 0.000 0.256 297 D C -0.199 176.107 176.300 0.011 0.000 1.214 297 D CA 0.397 54.402 54.000 0.008 0.000 0.877 297 D CB 0.558 41.362 40.800 0.008 0.000 1.111 297 D HN 0.071 nan 8.370 nan 0.000 0.478 298 K N 2.892 123.299 120.400 0.012 0.000 2.265 298 K HA 0.299 4.617 4.320 -0.003 0.000 0.267 298 K C -0.708 175.903 176.600 0.018 0.000 0.994 298 K CA -0.812 55.485 56.287 0.016 0.000 0.860 298 K CB 0.753 33.261 32.500 0.014 0.000 1.099 298 K HN 0.228 nan 8.250 nan 0.000 0.448 299 K N 2.953 123.367 120.400 0.023 0.000 2.371 299 K HA 0.400 4.718 4.320 -0.003 0.000 0.251 299 K C -1.470 175.151 176.600 0.034 0.000 0.934 299 K CA -0.532 55.770 56.287 0.024 0.000 0.798 299 K CB 2.002 34.515 32.500 0.022 0.000 1.204 299 K HN 0.621 nan 8.250 nan 0.000 0.427 300 T N 1.975 116.549 114.554 0.034 0.000 2.863 300 T HA 0.364 4.713 4.350 -0.003 0.000 0.285 300 T C -1.227 173.501 174.700 0.045 0.000 1.009 300 T CA -0.726 61.401 62.100 0.045 0.000 0.989 300 T CB 1.663 70.556 68.868 0.041 0.000 1.004 300 T HN 0.625 nan 8.240 nan 0.000 0.455 301 E N 0.897 121.134 120.200 0.061 0.000 2.292 301 E HA 0.452 4.800 4.350 -0.003 0.000 0.272 301 E C -1.176 175.474 176.600 0.083 0.000 0.881 301 E CA -0.633 55.802 56.400 0.059 0.000 0.754 301 E CB 1.581 31.311 29.700 0.051 0.000 1.201 301 E HN 0.518 nan 8.360 nan 0.000 0.425 302 T N 4.166 118.769 114.554 0.082 0.000 2.767 302 T HA 0.349 4.698 4.350 -0.003 0.000 0.288 302 T C -0.057 174.696 174.700 0.089 0.000 0.963 302 T CA -0.511 61.660 62.100 0.118 0.000 1.019 302 T CB 0.222 69.176 68.868 0.143 0.000 0.923 302 T HN 0.268 nan 8.240 nan 0.000 0.468 303 I N 5.727 126.355 120.570 0.097 0.000 2.304 303 I HA 0.298 4.467 4.170 -0.003 0.000 0.291 303 I C -2.307 173.639 176.117 -0.285 0.000 1.018 303 I CA -3.393 57.895 61.300 -0.019 0.000 1.260 303 I CB 0.612 38.654 38.000 0.071 0.000 1.390 303 I HN 0.263 nan 8.210 nan 0.000 0.475 304 P HA 0.090 nan 4.420 nan 0.000 0.267 304 P C -0.216 176.725 177.300 -0.598 0.000 1.205 304 P CA 0.146 62.557 63.100 -1.149 0.000 0.765 304 P CB 0.489 31.800 31.700 -0.649 0.000 0.828 305 S N 1.702 117.089 115.700 -0.521 0.000 2.549 305 S HA 0.138 4.606 4.470 -0.003 0.000 0.279 305 S C 0.398 174.947 174.600 -0.085 0.000 1.321 305 S CA -0.640 57.485 58.200 -0.125 0.000 1.054 305 S CB 0.211 63.455 63.200 0.074 0.000 0.899 305 S HN 0.174 nan 8.310 nan 0.000 0.497 306 V N 4.063 123.940 119.914 -0.062 0.000 2.763 306 V HA 0.000 4.118 4.120 -0.003 0.000 0.306 306 V C 0.643 176.744 176.094 0.012 0.000 1.059 306 V CA -0.434 61.849 62.300 -0.027 0.000 1.138 306 V CB -0.069 31.735 31.823 -0.032 0.000 0.940 306 V HN 0.729 nan 8.190 nan 0.000 0.489 307 N N 2.701 121.420 118.700 0.033 0.000 2.407 307 N HA 0.236 4.974 4.740 -0.003 0.000 0.250 307 N C 0.459 176.011 175.510 0.069 0.000 1.236 307 N CA 0.710 53.788 53.050 0.046 0.000 0.879 307 N CB 0.517 39.048 38.487 0.073 0.000 1.088 307 N HN 0.925 nan 8.380 nan 0.000 0.450 308 G N -0.366 108.447 108.800 0.022 0.000 2.527 308 G HA2 0.345 4.303 3.960 -0.003 0.000 0.248 308 G HA3 0.345 4.303 3.960 -0.003 0.000 0.248 308 G C -0.195 174.798 174.900 0.155 0.000 1.231 308 G CA -0.307 44.812 45.100 0.032 0.000 0.838 308 G HN 0.441 nan 8.290 nan 0.000 0.570 309 S N 0.708 116.550 115.700 0.238 0.000 2.605 309 S HA 0.195 4.663 4.470 -0.003 0.000 0.142 309 S C 0.467 175.246 174.600 0.297 0.000 1.452 309 S CA -0.637 57.733 58.200 0.282 0.000 1.240 309 S CB -0.399 62.944 63.200 0.240 0.000 1.538 309 S HN 0.480 nan 8.310 nan 0.000 0.394 310 Y N 1.479 121.937 120.300 0.263 0.000 2.241 310 Y HA -0.083 4.465 4.550 -0.002 0.000 0.286 310 Y C 2.008 177.934 175.900 0.043 0.000 1.166 310 Y CA 0.821 59.011 58.100 0.150 0.000 1.203 310 Y CB -0.589 38.007 38.460 0.226 0.000 0.977 310 Y HN 0.521 nan 8.280 nan 0.000 0.529 311 L N -0.817 120.518 121.223 0.187 0.000 2.081 311 L HA -0.301 4.037 4.340 -0.003 0.000 0.212 311 L C 2.218 179.102 176.870 0.023 0.000 1.080 311 L CA 1.895 56.800 54.840 0.108 0.000 0.754 311 L CB -0.988 41.080 42.059 0.016 0.000 0.893 311 L HN 0.215 nan 8.230 nan 0.000 0.433 312 T N -1.298 113.171 114.554 -0.142 0.000 2.759 312 T HA -0.287 4.061 4.350 -0.003 0.000 0.269 312 T C 1.621 176.013 174.700 -0.513 0.000 1.042 312 T CA 1.577 63.477 62.100 -0.333 0.000 1.140 312 T CB -0.425 68.168 68.868 -0.459 0.000 0.864 312 T HN 0.380 nan 8.240 nan 0.000 0.455 313 Y N 0.540 120.324 120.300 -0.860 0.000 2.114 313 Y HA -0.280 4.268 4.550 -0.003 0.000 0.282 313 Y C 2.040 177.692 175.900 -0.413 0.000 1.165 313 Y CA 1.416 59.022 58.100 -0.824 0.000 1.148 313 Y CB -0.364 37.654 38.460 -0.737 0.000 0.972 313 Y HN 0.217 nan 8.280 nan 0.000 0.504 314 Y N 0.014 120.357 120.300 0.072 0.000 2.337 314 Y HA -0.037 4.511 4.550 -0.003 0.000 0.293 314 Y C 2.488 178.467 175.900 0.131 0.000 1.123 314 Y CA 1.172 59.354 58.100 0.137 0.000 1.201 314 Y CB -0.387 38.177 38.460 0.174 0.000 1.011 314 Y HN 0.018 nan 8.280 nan 0.000 0.545 315 R N 0.136 120.740 120.500 0.173 0.000 2.083 315 R HA -0.204 4.134 4.340 -0.003 0.000 0.237 315 R C 2.071 178.367 176.300 -0.007 0.000 1.137 315 R CA 1.804 57.949 56.100 0.076 0.000 0.951 315 R CB -0.274 30.037 30.300 0.018 0.000 0.851 315 R HN 0.212 nan 8.270 nan 0.000 0.434 316 K N 0.313 120.655 120.400 -0.098 0.000 2.057 316 K HA -0.062 4.257 4.320 -0.003 0.000 0.207 316 K C 2.023 178.540 176.600 -0.138 0.000 1.049 316 K CA 0.980 57.188 56.287 -0.132 0.000 0.931 316 K CB -0.025 32.367 32.500 -0.179 0.000 0.714 316 K HN 0.054 nan 8.250 nan 0.000 0.440 317 I N 0.978 121.441 120.570 -0.178 0.000 2.264 317 I HA -0.268 3.900 4.170 -0.003 0.000 0.248 317 I C 2.283 178.402 176.117 0.004 0.000 1.111 317 I CA 1.453 62.698 61.300 -0.092 0.000 1.382 317 I CB -1.238 36.759 38.000 -0.006 0.000 1.060 317 I HN 0.152 nan 8.210 nan 0.000 0.418 318 A N 0.444 123.287 122.820 0.039 0.000 1.877 318 A HA -0.217 4.101 4.320 -0.003 0.000 0.216 318 A C 2.264 179.791 177.584 -0.094 0.000 1.186 318 A CA 1.630 53.611 52.037 -0.092 0.000 0.620 318 A CB -0.616 18.259 19.000 -0.208 0.000 0.822 318 A HN 0.414 nan 8.150 nan 0.000 0.443 319 E N -0.151 120.006 120.200 -0.072 0.000 2.085 319 E HA -0.122 4.226 4.350 -0.003 0.000 0.194 319 E C 2.326 178.885 176.600 -0.069 0.000 0.994 319 E CA 1.385 57.746 56.400 -0.065 0.000 0.801 319 E CB -0.126 29.545 29.700 -0.049 0.000 0.743 319 E HN 0.569 nan 8.360 nan 0.000 0.453 320 S N 0.276 115.927 115.700 -0.081 0.000 2.370 320 S HA -0.140 4.328 4.470 -0.003 0.000 0.226 320 S C 1.941 176.464 174.600 -0.129 0.000 1.033 320 S CA 0.890 59.032 58.200 -0.096 0.000 1.011 320 S CB -0.139 62.994 63.200 -0.110 0.000 0.852 320 S HN 0.224 nan 8.310 nan 0.000 0.457 321 I N 0.387 120.867 120.570 -0.151 0.000 2.286 321 I HA -0.069 4.099 4.170 -0.003 0.000 0.245 321 I C 2.551 178.611 176.117 -0.095 0.000 1.104 321 I CA 0.903 62.090 61.300 -0.188 0.000 1.397 321 I CB -0.088 37.818 38.000 -0.158 0.000 1.072 321 I HN 0.108 nan 8.210 nan 0.000 0.417 322 R N 0.202 120.654 120.500 -0.081 0.000 2.206 322 R HA 0.083 4.421 4.340 -0.003 0.000 0.198 322 R C 1.040 177.313 176.300 -0.045 0.000 0.986 322 R CA 0.752 56.816 56.100 -0.060 0.000 1.029 322 R CB 0.131 30.386 30.300 -0.075 0.000 0.966 322 R HN 0.218 nan 8.270 nan 0.000 0.487 323 E N -1.006 119.166 120.200 -0.047 0.000 2.676 323 E HA 0.187 4.536 4.350 -0.003 0.000 0.222 323 E C 0.489 177.072 176.600 -0.029 0.000 0.968 323 E CA 0.267 56.647 56.400 -0.033 0.000 1.090 323 E CB 1.068 30.749 29.700 -0.031 0.000 1.066 323 E HN 0.364 nan 8.360 nan 0.000 0.496 324 G N 1.702 110.479 108.800 -0.038 0.000 2.153 324 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.252 324 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.252 324 G C 0.632 175.516 174.900 -0.027 0.000 0.994 324 G CA 0.365 45.447 45.100 -0.031 0.000 0.698 324 G HN 0.491 nan 8.290 nan 0.000 0.521 325 A N -0.088 122.713 122.820 -0.032 0.000 2.466 325 A HA 0.755 5.073 4.320 -0.003 0.000 0.238 325 A C 1.219 178.789 177.584 -0.022 0.000 1.074 325 A CA 0.889 52.912 52.037 -0.024 0.000 0.774 325 A CB 0.269 19.253 19.000 -0.027 0.000 1.015 325 A HN 2.162 nan 8.150 nan 0.000 0.498 326 A N 1.466 124.283 122.820 -0.006 0.000 2.511 326 A HA 0.436 4.755 4.320 -0.003 0.000 0.242 326 A C 0.376 177.957 177.584 -0.004 0.000 1.069 326 A CA -0.185 51.855 52.037 0.005 0.000 0.763 326 A CB -0.415 18.600 19.000 0.024 0.000 1.001 326 A HN 0.812 nan 8.150 nan 0.000 0.498 327 L N 4.271 125.490 121.223 -0.006 0.000 2.485 327 L HA 0.093 4.431 4.340 -0.003 0.000 0.275 327 L C -0.734 176.139 176.870 0.005 0.000 1.207 327 L CA -1.098 53.727 54.840 -0.026 0.000 0.855 327 L CB 0.468 42.525 42.059 -0.003 0.000 1.114 327 L HN 0.647 nan 8.230 nan 0.000 0.485 328 P HA -0.067 nan 4.420 nan 0.000 0.218 328 P C 0.016 177.450 177.300 0.224 0.000 1.149 328 P CA 0.947 64.093 63.100 0.077 0.000 0.817 328 P CB 0.383 31.983 31.700 -0.166 0.000 0.785 329 V N 0.331 120.352 119.914 0.178 0.000 2.612 329 V HA 0.218 4.336 4.120 -0.003 0.000 0.301 329 V C 0.164 176.361 176.094 0.172 0.000 1.059 329 V CA -0.699 61.741 62.300 0.233 0.000 0.886 329 V CB 1.861 33.909 31.823 0.375 0.000 1.007 329 V HN 0.083 nan 8.190 nan 0.000 0.426 330 T N 1.761 116.399 114.554 0.141 0.000 2.913 330 T HA 0.610 4.958 4.350 -0.003 0.000 0.287 330 T C 1.471 176.247 174.700 0.127 0.000 1.008 330 T CA 0.198 62.366 62.100 0.113 0.000 1.067 330 T CB 1.826 70.748 68.868 0.089 0.000 0.996 330 T HN 0.938 nan 8.240 nan 0.000 0.513 331 A N 1.353 124.239 122.820 0.111 0.000 1.881 331 A HA -0.244 4.074 4.320 -0.003 0.000 0.219 331 A C 2.224 179.869 177.584 0.102 0.000 1.215 331 A CA 2.462 54.564 52.037 0.108 0.000 0.648 331 A CB -1.469 17.584 19.000 0.089 0.000 0.832 331 A HN 1.005 nan 8.150 nan 0.000 0.455 332 E N 0.001 120.252 120.200 0.084 0.000 2.171 332 E HA -0.213 4.136 4.350 -0.003 0.000 0.197 332 E C 1.820 178.464 176.600 0.074 0.000 0.997 332 E CA 1.998 58.442 56.400 0.073 0.000 0.810 332 E CB -0.334 29.402 29.700 0.060 0.000 0.738 332 E HN 0.759 nan 8.360 nan 0.000 0.467 333 E N -1.014 119.237 120.200 0.085 0.000 2.047 333 E HA -0.082 4.266 4.350 -0.003 0.000 0.191 333 E C 2.066 178.713 176.600 0.077 0.000 0.987 333 E CA 0.968 57.412 56.400 0.073 0.000 0.799 333 E CB -0.440 29.309 29.700 0.083 0.000 0.752 333 E HN 0.430 nan 8.360 nan 0.000 0.449 334 G N 1.203 110.093 108.800 0.150 0.000 2.446 334 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.217 334 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.217 334 G C 1.596 176.584 174.900 0.147 0.000 1.168 334 G CA 0.903 46.134 45.100 0.218 0.000 0.771 334 G HN 0.118 nan 8.290 nan 0.000 0.551 335 I N 0.969 121.606 120.570 0.111 0.000 2.163 335 I HA -0.211 3.957 4.170 -0.003 0.000 0.243 335 I C 2.615 178.766 176.117 0.056 0.000 1.085 335 I CA 1.041 62.392 61.300 0.085 0.000 1.347 335 I CB -0.277 37.768 38.000 0.075 0.000 1.044 335 I HN 0.050 nan 8.210 nan 0.000 0.408 336 N N 0.529 119.255 118.700 0.044 0.000 2.094 336 N HA -0.165 4.573 4.740 -0.003 0.000 0.191 336 N C 1.926 177.435 175.510 -0.001 0.000 1.023 336 N CA 1.388 54.450 53.050 0.022 0.000 0.857 336 N CB -0.592 37.909 38.487 0.023 0.000 1.013 336 N HN 0.157 nan 8.380 nan 0.000 0.426 337 V N 1.719 121.625 119.914 -0.013 0.000 2.332 337 V HA -0.213 3.905 4.120 -0.003 0.000 0.248 337 V C 2.207 178.273 176.094 -0.046 0.000 1.055 337 V CA 1.134 63.403 62.300 -0.051 0.000 1.038 337 V CB -0.393 31.378 31.823 -0.086 0.000 0.651 337 V HN 0.243 nan 8.190 nan 0.000 0.450 338 I N -0.222 120.351 120.570 0.005 0.000 2.252 338 I HA -0.157 4.011 4.170 -0.003 0.000 0.245 338 I C 2.618 178.720 176.117 -0.025 0.000 1.102 338 I CA 1.456 62.759 61.300 0.004 0.000 1.385 338 I CB -1.367 36.682 38.000 0.082 0.000 1.064 338 I HN 0.328 nan 8.210 nan 0.000 0.414 339 R N 0.476 120.970 120.500 -0.009 0.000 2.103 339 R HA -0.167 4.172 4.340 -0.003 0.000 0.242 339 R C 2.219 178.493 176.300 -0.043 0.000 1.142 339 R CA 1.269 57.359 56.100 -0.017 0.000 0.960 339 R CB -0.206 30.091 30.300 -0.005 0.000 0.858 339 R HN 0.301 nan 8.270 nan 0.000 0.439 340 I N 0.967 121.504 120.570 -0.057 0.000 2.163 340 I HA -0.255 3.914 4.170 -0.003 0.000 0.240 340 I C 2.515 178.564 176.117 -0.114 0.000 1.081 340 I CA 1.355 62.611 61.300 -0.073 0.000 1.353 340 I CB -1.011 36.949 38.000 -0.066 0.000 1.054 340 I HN 0.142 nan 8.210 nan 0.000 0.407 341 I N 0.888 121.353 120.570 -0.175 0.000 2.113 341 I HA -0.352 3.816 4.170 -0.003 0.000 0.242 341 I C 2.591 178.594 176.117 -0.190 0.000 1.064 341 I CA 1.694 62.829 61.300 -0.276 0.000 1.320 341 I CB -0.429 37.283 38.000 -0.481 0.000 1.028 341 I HN 0.322 nan 8.210 nan 0.000 0.406 342 E N 0.615 120.746 120.200 -0.116 0.000 2.058 342 E HA -0.245 4.103 4.350 -0.003 0.000 0.194 342 E C 2.307 178.883 176.600 -0.041 0.000 0.997 342 E CA 1.389 57.759 56.400 -0.051 0.000 0.801 342 E CB -0.211 29.481 29.700 -0.014 0.000 0.746 342 E HN 0.550 nan 8.360 nan 0.000 0.450 343 A N 1.324 124.118 122.820 -0.045 0.000 1.933 343 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 343 A C 2.354 179.921 177.584 -0.029 0.000 1.175 343 A CA 1.620 53.637 52.037 -0.033 0.000 0.628 343 A CB -0.523 18.455 19.000 -0.036 0.000 0.814 343 A HN 0.300 nan 8.150 nan 0.000 0.444 344 A N -0.732 122.059 122.820 -0.048 0.000 1.933 344 A HA -0.084 4.234 4.320 -0.003 0.000 0.218 344 A C 2.222 179.799 177.584 -0.013 0.000 1.175 344 A CA 1.812 53.829 52.037 -0.033 0.000 0.628 344 A CB -0.455 18.501 19.000 -0.074 0.000 0.814 344 A HN 0.521 nan 8.150 nan 0.000 0.444 345 M N -1.427 118.156 119.600 -0.028 0.000 2.200 345 M HA -0.084 4.394 4.480 -0.003 0.000 0.265 345 M C 2.124 178.432 176.300 0.012 0.000 1.066 345 M CA 1.759 57.059 55.300 0.000 0.000 1.127 345 M CB -0.151 32.450 32.600 0.002 0.000 1.379 345 M HN 0.582 nan 8.290 nan 0.000 0.420 346 E N -0.160 120.043 120.200 0.004 0.000 2.077 346 E HA -0.192 4.157 4.350 -0.003 0.000 0.193 346 E C 2.015 178.621 176.600 0.011 0.000 0.989 346 E CA 1.752 58.157 56.400 0.007 0.000 0.800 346 E CB -0.072 29.629 29.700 0.001 0.000 0.746 346 E HN 0.312 nan 8.360 nan 0.000 0.452 347 S N -0.621 115.085 115.700 0.011 0.000 2.353 347 S HA -0.231 4.237 4.470 -0.003 0.000 0.222 347 S C 2.140 176.758 174.600 0.030 0.000 1.035 347 S CA 1.865 60.076 58.200 0.018 0.000 1.025 347 S CB -0.744 62.469 63.200 0.021 0.000 0.902 347 S HN 0.389 nan 8.310 nan 0.000 0.440 348 S N 0.414 116.138 115.700 0.040 0.000 2.382 348 S HA -0.069 4.399 4.470 -0.003 0.000 0.228 348 S C 2.012 176.636 174.600 0.040 0.000 1.027 348 S CA 1.561 59.793 58.200 0.053 0.000 0.991 348 S CB -0.473 62.772 63.200 0.074 0.000 0.823 348 S HN 0.591 nan 8.310 nan 0.000 0.469 349 K N 0.180 120.599 120.400 0.032 0.000 2.062 349 K HA -0.006 4.312 4.320 -0.003 0.000 0.205 349 K C 1.584 178.195 176.600 0.019 0.000 1.051 349 K CA 1.192 57.494 56.287 0.025 0.000 0.941 349 K CB -0.061 32.452 32.500 0.022 0.000 0.719 349 K HN 0.333 nan 8.250 nan 0.000 0.440 350 E N 0.595 120.805 120.200 0.017 0.000 2.447 350 E HA -0.021 4.328 4.350 -0.003 0.000 0.195 350 E C -0.204 176.404 176.600 0.012 0.000 1.028 350 E CA 0.170 56.577 56.400 0.012 0.000 0.876 350 E CB 0.463 30.169 29.700 0.009 0.000 0.885 350 E HN 0.144 nan 8.360 nan 0.000 0.500 351 K N 0.680 121.090 120.400 0.017 0.000 3.096 351 K HA -0.210 4.108 4.320 -0.003 0.000 0.266 351 K C 0.191 176.799 176.600 0.014 0.000 1.043 351 K CA 0.740 57.038 56.287 0.017 0.000 0.758 351 K CB -1.870 30.637 32.500 0.012 0.000 1.260 351 K HN 0.449 nan 8.250 nan 0.000 0.481 352 R N -2.533 117.975 120.500 0.014 0.000 2.734 352 R HA 0.421 4.759 4.340 -0.003 0.000 0.271 352 R C -0.919 175.388 176.300 0.011 0.000 1.021 352 R CA -0.893 55.214 56.100 0.011 0.000 0.893 352 R CB 0.702 31.006 30.300 0.006 0.000 1.244 352 R HN -0.130 nan 8.270 nan 0.000 0.464 353 T N 2.406 116.965 114.554 0.008 0.000 2.888 353 T HA 0.223 4.572 4.350 -0.003 0.000 0.301 353 T C 0.279 174.977 174.700 -0.003 0.000 1.001 353 T CA -0.012 62.090 62.100 0.004 0.000 1.147 353 T CB 0.141 69.010 68.868 0.001 0.000 0.931 353 T HN 0.236 nan 8.240 nan 0.000 0.541 354 I N 3.918 124.483 120.570 -0.008 0.000 2.339 354 I HA 0.261 4.430 4.170 -0.003 0.000 0.290 354 I C 0.178 176.281 176.117 -0.024 0.000 0.994 354 I CA -0.954 60.338 61.300 -0.013 0.000 1.191 354 I CB 1.270 39.262 38.000 -0.012 0.000 1.343 354 I HN 0.532 nan 8.210 nan 0.000 0.458 355 M N 6.955 126.541 119.600 -0.022 0.000 2.227 355 M HA 0.219 4.697 4.480 -0.003 0.000 0.349 355 M C -0.262 176.020 176.300 -0.030 0.000 1.443 355 M CA 0.116 55.399 55.300 -0.028 0.000 1.110 355 M CB -0.054 32.534 32.600 -0.021 0.000 1.773 355 M HN 0.276 nan 8.290 nan 0.000 0.463 356 L N 3.725 124.923 121.223 -0.042 0.000 2.331 356 L HA 0.443 4.782 4.340 -0.003 0.000 0.278 356 L C 0.765 177.618 176.870 -0.028 0.000 1.106 356 L CA -0.344 54.473 54.840 -0.039 0.000 0.824 356 L CB 0.366 42.392 42.059 -0.055 0.000 1.142 356 L HN 0.796 nan 8.230 nan 0.000 0.443 357 E N 0.000 120.189 120.200 -0.018 0.000 2.725 357 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 357 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 357 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 357 E HN 0.000 nan 8.360 nan 0.000 0.440