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 3dw8_1_B DATA FIRST_RESID 8 DATA SEQUENCE NDIQWCFSQV KGAVDDDVAE ADIISTVEFN HSGELLATGD KGGRVVIFQQ DATA SEQUENCE EQXXXXXSHS RGEYNVYSTF QSHEPEFDYL KSLEIEEKIN KIRWLPQKNA DATA SEQUENCE AQFLLSTNDK TIKLWKISER DKRPEGYNLK XXXXXXXXPT TVTTLRVPVF DATA SEQUENCE RPMDLMVEAS PRRIFANAHT YHINSISINS DYETYLSADD LRINLWHLEI DATA SEQUENCE TDRSFNIVDI KPANMEELTE VITAAEFHPN SCNTFVYSSS KGTIRLCDMR DATA SEQUENCE ASALCDRHSK LFEEPXXXXX RSFFSEIISS ISDVKFSHSG RYMMTRDYLS DATA SEQUENCE VKVWDLNMEN RPVETYQVHE YLRSKLCSLY ENDCIFDKFE CCWNGSDSVV DATA SEQUENCE MTGSYNNFFR MFDRNTKRDI TLEASRENNK PRTVLKPRKV CASGKRKKDE DATA SEQUENCE ISVDSLDFNK KILHTAWHPK ENIIAVATTN NLYIFQDKV 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.491 175.510 -0.032 0.000 1.280 8 N CA 0.000 53.035 53.050 -0.026 0.000 0.885 8 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 9 D N 1.844 122.218 120.400 -0.043 0.000 2.256 9 D HA 0.375 5.021 4.640 0.010 0.000 0.250 9 D C 0.014 176.246 176.300 -0.113 0.000 1.093 9 D CA -0.299 53.669 54.000 -0.053 0.000 0.882 9 D CB 1.396 42.170 40.800 -0.043 0.000 1.185 9 D HN 0.191 nan 8.370 nan 0.000 0.437 10 I N 1.785 122.250 120.570 -0.175 0.000 2.618 10 I HA -0.023 4.153 4.170 0.010 0.000 0.284 10 I C 0.667 176.530 176.117 -0.424 0.000 1.146 10 I CA -0.033 61.029 61.300 -0.397 0.000 1.425 10 I CB 0.341 37.901 38.000 -0.733 0.000 1.383 10 I HN 0.150 nan 8.210 nan 0.000 0.562 11 Q N 6.400 125.987 119.800 -0.355 0.000 2.553 11 Q HA 0.172 4.519 4.340 0.010 0.000 0.221 11 Q C -1.424 174.464 176.000 -0.187 0.000 1.219 11 Q CA -0.050 55.634 55.803 -0.198 0.000 0.955 11 Q CB 0.127 28.792 28.738 -0.122 0.000 1.399 11 Q HN 0.430 nan 8.270 nan 0.000 0.551 12 W N 3.178 124.449 121.300 -0.049 0.000 2.304 12 W HA 0.307 4.972 4.660 0.010 0.000 0.313 12 W C -0.159 176.331 176.519 -0.047 0.000 1.323 12 W CA -0.723 56.591 57.345 -0.052 0.000 1.223 12 W CB 0.750 30.140 29.460 -0.116 0.000 1.237 12 W HN 0.402 nan 8.180 nan 0.000 0.535 13 C N 4.650 124.168 119.300 0.364 0.000 2.561 13 C HA 0.386 4.852 4.460 0.010 0.000 0.319 13 C C -0.173 175.062 174.990 0.409 0.000 1.198 13 C CA -1.074 58.110 59.018 0.277 0.000 1.665 13 C CB 0.522 28.390 27.740 0.214 0.000 2.258 13 C HN 0.462 nan 8.230 nan 0.000 0.493 14 F N 2.494 122.578 119.950 0.222 0.000 2.504 14 F HA 0.372 4.905 4.527 0.010 0.000 0.369 14 F C 0.997 176.984 175.800 0.311 0.000 1.082 14 F CA 0.566 58.811 58.000 0.409 0.000 1.216 14 F CB 1.017 40.185 39.000 0.281 0.000 1.108 14 F HN 0.613 nan 8.300 nan 0.000 0.554 15 S N 3.783 119.642 115.700 0.265 0.000 2.979 15 S HA 0.340 4.816 4.470 0.010 0.000 0.243 15 S C -0.093 174.558 174.600 0.085 0.000 1.036 15 S CA 0.106 58.452 58.200 0.242 0.000 0.846 15 S CB 0.041 63.327 63.200 0.143 0.000 0.806 15 S HN 0.775 nan 8.310 nan 0.000 0.568 16 Q N 0.333 119.934 119.800 -0.332 0.000 2.501 16 Q HA 0.664 5.010 4.340 0.010 0.000 0.288 16 Q C -1.797 173.897 176.000 -0.510 0.000 1.051 16 Q CA -0.996 54.646 55.803 -0.268 0.000 0.788 16 Q CB 2.608 31.249 28.738 -0.162 0.000 1.469 16 Q HN 0.318 nan 8.270 nan 0.000 0.416 17 V N -0.103 119.634 119.914 -0.295 0.000 2.876 17 V HA 0.667 4.793 4.120 0.010 0.000 0.312 17 V C -0.948 174.951 176.094 -0.325 0.000 1.085 17 V CA -1.062 60.972 62.300 -0.442 0.000 0.945 17 V CB 2.020 33.696 31.823 -0.245 0.000 1.017 17 V HN 0.576 nan 8.190 nan 0.000 0.428 18 K N 1.890 122.053 120.400 -0.396 0.000 2.482 18 K HA 0.840 5.166 4.320 0.010 0.000 0.251 18 K C 0.073 176.558 176.600 -0.192 0.000 0.936 18 K CA 0.132 56.279 56.287 -0.233 0.000 0.791 18 K CB 2.064 34.409 32.500 -0.258 0.000 1.213 18 K HN 1.417 nan 8.250 nan 0.000 0.428 19 G N 0.903 109.643 108.800 -0.099 0.000 2.318 19 G HA2 0.111 4.077 3.960 0.010 0.000 0.367 19 G HA3 0.111 4.077 3.960 0.010 0.000 0.367 19 G C -1.255 173.611 174.900 -0.056 0.000 1.260 19 G CA -0.490 44.563 45.100 -0.079 0.000 1.055 19 G HN 0.641 nan 8.290 nan 0.000 0.484 20 A N -0.552 122.242 122.820 -0.044 0.000 2.545 20 A HA 0.492 4.818 4.320 0.010 0.000 0.253 20 A C 1.714 179.290 177.584 -0.014 0.000 1.074 20 A CA 0.972 52.996 52.037 -0.022 0.000 0.760 20 A CB 0.827 19.819 19.000 -0.013 0.000 1.005 20 A HN 2.208 nan 8.150 nan 0.000 0.506 21 V N 2.555 122.468 119.914 -0.003 0.000 3.186 21 V HA -0.044 4.082 4.120 0.010 0.000 0.270 21 V C 0.830 176.937 176.094 0.021 0.000 1.149 21 V CA 2.470 64.776 62.300 0.010 0.000 1.160 21 V CB -1.153 30.678 31.823 0.013 0.000 0.758 21 V HN 1.068 nan 8.190 nan 0.000 0.516 22 D N -2.438 117.972 120.400 0.017 0.000 3.603 22 D HA 0.227 4.873 4.640 0.010 0.000 0.280 22 D C -0.514 175.800 176.300 0.024 0.000 1.435 22 D CA -0.349 53.665 54.000 0.024 0.000 1.005 22 D CB 0.686 41.498 40.800 0.019 0.000 1.321 22 D HN 0.158 nan 8.370 nan 0.000 0.639 23 D N -0.895 119.519 120.400 0.022 0.000 2.509 23 D HA 0.347 4.993 4.640 0.010 0.000 0.275 23 D C -0.820 175.488 176.300 0.014 0.000 1.189 23 D CA 0.159 54.172 54.000 0.021 0.000 1.098 23 D CB 0.125 40.939 40.800 0.022 0.000 1.177 23 D HN 0.522 nan 8.370 nan 0.000 0.599 24 D N -0.449 119.959 120.400 0.013 0.000 3.437 24 D HA -0.136 4.510 4.640 0.010 0.000 0.243 24 D C -1.361 174.943 176.300 0.006 0.000 1.104 24 D CA 0.038 54.044 54.000 0.010 0.000 1.009 24 D CB -0.613 40.192 40.800 0.009 0.000 0.937 24 D HN 0.018 nan 8.370 nan 0.000 0.417 25 V N 1.463 121.381 119.914 0.006 0.000 2.455 25 V HA 0.579 4.705 4.120 0.010 0.000 0.273 25 V C 1.277 177.370 176.094 -0.002 0.000 1.045 25 V CA -0.201 62.100 62.300 0.001 0.000 0.976 25 V CB 1.239 33.064 31.823 0.003 0.000 0.993 25 V HN 0.637 nan 8.190 nan 0.000 0.475 26 A N 4.192 127.008 122.820 -0.007 0.000 2.395 26 A HA 0.273 4.599 4.320 0.010 0.000 0.286 26 A C 1.343 178.920 177.584 -0.012 0.000 1.193 26 A CA -0.328 51.703 52.037 -0.009 0.000 0.852 26 A CB -0.101 18.892 19.000 -0.012 0.000 1.118 26 A HN 0.918 nan 8.150 nan 0.000 0.524 27 E N 2.503 122.698 120.200 -0.008 0.000 2.149 27 E HA -0.356 4.000 4.350 0.010 0.000 0.215 27 E C 2.219 178.807 176.600 -0.021 0.000 1.055 27 E CA 2.059 58.453 56.400 -0.010 0.000 0.870 27 E CB -0.314 29.384 29.700 -0.003 0.000 0.764 27 E HN 0.888 nan 8.360 nan 0.000 0.463 28 A N 1.474 124.280 122.820 -0.023 0.000 1.978 28 A HA -0.200 4.126 4.320 0.010 0.000 0.220 28 A C 1.725 179.279 177.584 -0.051 0.000 1.170 28 A CA 1.735 53.750 52.037 -0.037 0.000 0.636 28 A CB -0.255 18.725 19.000 -0.033 0.000 0.810 28 A HN 0.129 nan 8.150 nan 0.000 0.448 29 D N -0.213 120.161 120.400 -0.043 0.000 2.317 29 D HA 0.044 4.690 4.640 0.010 0.000 0.211 29 D C 0.512 176.783 176.300 -0.049 0.000 0.966 29 D CA 0.236 54.206 54.000 -0.050 0.000 0.876 29 D CB -0.197 40.579 40.800 -0.040 0.000 0.927 29 D HN 0.480 nan 8.370 nan 0.000 0.519 30 I N 2.368 122.915 120.570 -0.038 0.000 2.769 30 I HA -0.086 4.090 4.170 0.010 0.000 0.285 30 I C 0.803 176.898 176.117 -0.037 0.000 1.173 30 I CA 0.016 61.299 61.300 -0.029 0.000 1.389 30 I CB 0.047 38.037 38.000 -0.016 0.000 1.404 30 I HN -0.237 nan 8.210 nan 0.000 0.544 31 I N 6.409 126.959 120.570 -0.033 0.000 2.683 31 I HA -0.075 4.101 4.170 0.010 0.000 0.286 31 I C 1.292 177.403 176.117 -0.011 0.000 1.175 31 I CA 0.608 61.879 61.300 -0.048 0.000 1.429 31 I CB 0.754 38.727 38.000 -0.043 0.000 1.371 31 I HN 0.739 nan 8.210 nan 0.000 0.569 32 S N 1.990 117.594 115.700 -0.160 0.000 2.603 32 S HA 0.197 4.673 4.470 0.010 0.000 0.232 32 S C 0.399 174.485 174.600 -0.857 0.000 1.016 32 S CA -0.353 57.630 58.200 -0.361 0.000 0.976 32 S CB 0.637 63.700 63.200 -0.228 0.000 0.921 32 S HN 0.725 nan 8.310 nan 0.000 0.516 33 T N 0.815 115.048 114.554 -0.535 0.000 2.886 33 T HA 0.583 4.939 4.350 0.010 0.000 0.330 33 T C -2.281 172.279 174.700 -0.235 0.000 1.488 33 T CA -0.359 61.479 62.100 -0.436 0.000 1.054 33 T CB 1.832 70.504 68.868 -0.327 0.000 1.348 33 T HN 0.112 nan 8.240 nan 0.000 0.489 34 V N 3.067 122.888 119.914 -0.155 0.000 2.752 34 V HA 0.779 4.905 4.120 0.010 0.000 0.302 34 V C -1.032 175.013 176.094 -0.081 0.000 1.133 34 V CA -0.661 61.561 62.300 -0.131 0.000 0.919 34 V CB 1.956 33.693 31.823 -0.144 0.000 1.026 34 V HN 0.947 nan 8.190 nan 0.000 0.429 35 E N 2.742 122.910 120.200 -0.053 0.000 2.311 35 E HA 0.614 4.970 4.350 0.010 0.000 0.281 35 E C -1.595 175.101 176.600 0.161 0.000 0.905 35 E CA -0.423 56.036 56.400 0.098 0.000 0.778 35 E CB 1.471 31.302 29.700 0.219 0.000 1.240 35 E HN 0.362 nan 8.360 nan 0.000 0.410 36 F N 2.712 122.739 119.950 0.128 0.000 2.403 36 F HA 0.290 4.823 4.527 0.010 0.000 0.320 36 F C 1.380 177.017 175.800 -0.271 0.000 1.176 36 F CA -0.093 57.872 58.000 -0.058 0.000 1.206 36 F CB 0.527 39.448 39.000 -0.131 0.000 1.235 36 F HN 0.525 nan 8.300 nan 0.000 0.565 37 N N -0.016 118.374 118.700 -0.517 0.000 2.448 37 N HA 0.067 4.814 4.740 0.010 0.000 0.274 37 N C 0.563 175.944 175.510 -0.215 0.000 1.239 37 N CA -0.316 52.153 53.050 -0.968 0.000 0.982 37 N CB -0.050 37.475 38.487 -1.603 0.000 1.199 37 N HN 0.516 nan 8.380 nan 0.000 0.576 38 H N -1.012 117.922 119.070 -0.227 0.000 2.422 38 H HA -0.092 4.470 4.556 0.010 0.000 0.298 38 H C 1.870 177.146 175.328 -0.087 0.000 1.098 38 H CA 2.310 58.311 56.048 -0.078 0.000 1.315 38 H CB -0.222 29.530 29.762 -0.017 0.000 1.382 38 H HN 0.739 nan 8.280 nan 0.000 0.523 39 S N -1.530 114.168 115.700 -0.004 0.000 2.470 39 S HA 0.118 4.594 4.470 0.010 0.000 0.225 39 S C 2.037 176.590 174.600 -0.077 0.000 1.006 39 S CA 0.809 58.998 58.200 -0.018 0.000 0.934 39 S CB 0.180 63.365 63.200 -0.025 0.000 0.778 39 S HN 0.653 nan 8.310 nan 0.000 0.517 40 G N 1.053 109.728 108.800 -0.209 0.000 2.234 40 G HA2 -0.269 3.697 3.960 0.010 0.000 0.235 40 G HA3 -0.269 3.697 3.960 0.010 0.000 0.235 40 G C 0.697 175.590 174.900 -0.010 0.000 0.997 40 G CA 0.365 45.162 45.100 -0.504 0.000 0.623 40 G HN 0.543 nan 8.290 nan 0.000 0.514 41 E N -0.130 120.089 120.200 0.032 0.000 2.106 41 E HA 0.094 4.450 4.350 0.010 0.000 0.192 41 E C 0.996 177.675 176.600 0.131 0.000 0.984 41 E CA 0.635 57.074 56.400 0.065 0.000 0.806 41 E CB 0.050 29.721 29.700 -0.049 0.000 0.750 41 E HN 0.554 nan 8.360 nan 0.000 0.458 42 L N 1.490 122.710 121.223 -0.005 0.000 2.317 42 L HA 0.398 4.744 4.340 0.010 0.000 0.281 42 L C -0.707 176.223 176.870 0.101 0.000 1.024 42 L CA -0.956 53.889 54.840 0.007 0.000 0.810 42 L CB 1.395 43.285 42.059 -0.281 0.000 1.240 42 L HN 0.028 nan 8.230 nan 0.000 0.427 43 L N 3.245 124.616 121.223 0.247 0.000 2.349 43 L HA 0.831 5.177 4.340 0.010 0.000 0.278 43 L C -0.487 176.532 176.870 0.249 0.000 0.996 43 L CA -0.174 54.673 54.840 0.011 0.000 0.825 43 L CB 1.453 43.301 42.059 -0.352 0.000 1.243 43 L HN 0.672 nan 8.230 nan 0.000 0.412 44 A N 2.776 125.746 122.820 0.249 0.000 2.356 44 A HA 0.941 5.267 4.320 0.010 0.000 0.323 44 A C -0.386 177.193 177.584 -0.008 0.000 1.119 44 A CA 0.047 52.182 52.037 0.164 0.000 0.790 44 A CB 1.376 20.460 19.000 0.140 0.000 1.273 44 A HN 0.805 nan 8.150 nan 0.000 0.452 45 T N -1.658 112.845 114.554 -0.084 0.000 2.901 45 T HA 0.811 5.167 4.350 0.010 0.000 0.293 45 T C -0.163 174.401 174.700 -0.227 0.000 1.084 45 T CA -0.200 61.822 62.100 -0.129 0.000 1.008 45 T CB 1.833 70.667 68.868 -0.056 0.000 1.170 45 T HN 1.621 nan 8.240 nan 0.000 0.509 46 G N 0.590 109.252 108.800 -0.230 0.000 2.617 46 G HA2 0.582 4.548 3.960 0.010 0.000 0.306 46 G HA3 0.582 4.548 3.960 0.010 0.000 0.306 46 G C -1.497 173.268 174.900 -0.225 0.000 1.360 46 G CA -0.665 44.274 45.100 -0.268 0.000 0.983 46 G HN 0.708 nan 8.290 nan 0.000 0.496 47 D N -0.030 120.238 120.400 -0.219 0.000 2.340 47 D HA 0.301 4.947 4.640 0.010 0.000 0.251 47 D C 1.270 177.482 176.300 -0.147 0.000 1.080 47 D CA -0.490 53.410 54.000 -0.166 0.000 0.971 47 D CB 2.116 42.819 40.800 -0.162 0.000 1.137 47 D HN 0.338 nan 8.370 nan 0.000 0.475 48 K N 0.028 120.364 120.400 -0.106 0.000 2.305 48 K HA 0.054 4.380 4.320 0.010 0.000 0.199 48 K C 1.489 178.040 176.600 -0.081 0.000 1.047 48 K CA 0.286 56.520 56.287 -0.087 0.000 0.976 48 K CB 0.107 32.573 32.500 -0.056 0.000 0.765 48 K HN 0.484 nan 8.250 nan 0.000 0.474 49 G N -0.379 108.371 108.800 -0.083 0.000 3.026 49 G HA2 0.070 4.036 3.960 0.010 0.000 0.208 49 G HA3 0.070 4.036 3.960 0.010 0.000 0.208 49 G C 0.785 175.637 174.900 -0.080 0.000 1.169 49 G CA 0.371 45.429 45.100 -0.069 0.000 0.788 49 G HN 0.427 nan 8.290 nan 0.000 0.533 50 G N -0.375 108.358 108.800 -0.110 0.000 2.162 50 G HA2 -0.288 3.678 3.960 0.010 0.000 0.260 50 G HA3 -0.288 3.678 3.960 0.010 0.000 0.260 50 G C 0.573 175.376 174.900 -0.161 0.000 0.976 50 G CA 0.290 45.326 45.100 -0.108 0.000 0.655 50 G HN 0.676 nan 8.290 nan 0.000 0.533 51 R N -0.972 119.397 120.500 -0.217 0.000 2.549 51 R HA 0.686 5.032 4.340 0.010 0.000 0.267 51 R C -0.279 175.727 176.300 -0.489 0.000 1.045 51 R CA -0.578 55.320 56.100 -0.336 0.000 1.115 51 R CB 1.709 31.847 30.300 -0.270 0.000 1.121 51 R HN 0.092 nan 8.270 nan 0.000 0.543 52 V N 2.075 121.514 119.914 -0.792 0.000 2.531 52 V HA 0.352 4.478 4.120 0.010 0.000 0.301 52 V C -0.839 174.784 176.094 -0.784 0.000 1.034 52 V CA -0.725 61.033 62.300 -0.904 0.000 0.865 52 V CB 2.116 33.041 31.823 -1.496 0.000 0.995 52 V HN 0.415 nan 8.190 nan 0.000 0.424 53 V N 6.287 125.893 119.914 -0.513 0.000 2.444 53 V HA 0.536 4.662 4.120 0.010 0.000 0.294 53 V C -0.257 175.580 176.094 -0.428 0.000 1.022 53 V CA -0.444 61.559 62.300 -0.495 0.000 0.850 53 V CB 1.827 33.339 31.823 -0.518 0.000 0.992 53 V HN 0.660 nan 8.190 nan 0.000 0.426 54 I N 4.876 125.263 120.570 -0.304 0.000 2.359 54 I HA 0.509 4.685 4.170 0.010 0.000 0.294 54 I C -0.873 175.183 176.117 -0.101 0.000 0.987 54 I CA -0.222 61.072 61.300 -0.011 0.000 1.225 54 I CB 1.440 39.625 38.000 0.308 0.000 1.366 54 I HN 0.411 nan 8.210 nan 0.000 0.466 55 F N 3.949 124.024 119.950 0.208 0.000 2.480 55 F HA 0.466 4.999 4.527 0.010 0.000 0.329 55 F C 0.238 176.190 175.800 0.253 0.000 1.091 55 F CA -0.537 57.597 58.000 0.225 0.000 0.972 55 F CB 1.593 40.711 39.000 0.197 0.000 1.150 55 F HN 0.388 nan 8.300 nan 0.000 0.467 56 Q N 2.400 122.409 119.800 0.348 0.000 2.353 56 Q HA 0.281 4.627 4.340 0.010 0.000 0.268 56 Q C -1.068 174.864 176.000 -0.114 0.000 1.045 56 Q CA -0.950 54.881 55.803 0.045 0.000 0.811 56 Q CB 2.039 30.636 28.738 -0.235 0.000 1.305 56 Q HN 0.737 nan 8.270 nan 0.000 0.447 57 Q N 2.652 122.205 119.800 -0.411 0.000 2.286 57 Q HA 0.036 4.382 4.340 0.010 0.000 0.267 57 Q C -0.686 175.146 176.000 -0.280 0.000 1.028 57 Q CA -0.147 55.248 55.803 -0.680 0.000 0.901 57 Q CB 0.825 29.089 28.738 -0.790 0.000 1.183 57 Q HN 0.537 nan 8.270 nan 0.000 0.392 58 E N 3.174 123.255 120.200 -0.197 0.000 2.442 58 E HA -0.113 4.243 4.350 0.010 0.000 0.262 58 E C -0.673 175.884 176.600 -0.071 0.000 1.004 58 E CA 0.387 56.737 56.400 -0.084 0.000 0.928 58 E CB 0.528 30.201 29.700 -0.045 0.000 0.937 58 E HN 0.551 nan 8.360 nan 0.000 0.446 66 H N 0.107 119.146 119.070 -0.052 0.000 3.833 66 H HA 0.460 5.022 4.556 0.010 0.000 0.332 66 H C -0.348 174.955 175.328 -0.041 0.000 1.481 66 H CA 0.599 56.623 56.048 -0.039 0.000 1.210 66 H CB 0.172 29.915 29.762 -0.032 0.000 1.600 66 H HN 0.696 nan 8.280 nan 0.000 0.883 67 S N 0.516 116.260 115.700 0.073 0.000 2.536 67 S HA 0.012 4.488 4.470 0.010 0.000 0.290 67 S C 0.326 174.925 174.600 -0.001 0.000 1.302 67 S CA 0.732 58.936 58.200 0.007 0.000 1.037 67 S CB 0.111 63.350 63.200 0.065 0.000 0.804 67 S HN 0.462 nan 8.310 nan 0.000 0.506 68 R N 1.956 122.455 120.500 -0.002 0.000 2.517 68 R HA 0.169 4.515 4.340 0.010 0.000 0.434 68 R C 0.511 176.831 176.300 0.033 0.000 0.884 68 R CA 0.018 56.138 56.100 0.033 0.000 1.090 68 R CB 0.238 30.556 30.300 0.030 0.000 1.601 68 R HN 0.681 nan 8.270 nan 0.000 0.579 69 G N 0.689 109.483 108.800 -0.011 0.000 2.569 69 G HA2 0.136 4.102 3.960 0.010 0.000 0.249 69 G HA3 0.136 4.102 3.960 0.010 0.000 0.249 69 G C 0.120 174.997 174.900 -0.038 0.000 1.216 69 G CA -0.336 44.746 45.100 -0.029 0.000 0.845 69 G HN 0.086 nan 8.290 nan 0.000 0.568 70 E N -0.575 119.623 120.200 -0.004 0.000 2.418 70 E HA 0.047 4.403 4.350 0.010 0.000 0.261 70 E C -1.029 175.551 176.600 -0.033 0.000 1.070 70 E CA 0.425 56.849 56.400 0.041 0.000 0.931 70 E CB 0.818 30.552 29.700 0.056 0.000 0.954 70 E HN 0.424 nan 8.360 nan 0.000 0.439 71 Y N 1.809 122.119 120.300 0.017 0.000 2.350 71 Y HA 0.171 4.727 4.550 0.010 0.000 0.340 71 Y C 0.374 176.337 175.900 0.104 0.000 1.006 71 Y CA -0.283 57.847 58.100 0.050 0.000 1.166 71 Y CB 0.795 39.237 38.460 -0.031 0.000 1.168 71 Y HN 0.321 nan 8.280 nan 0.000 0.502 72 N N 1.274 120.145 118.700 0.284 0.000 2.362 72 N HA 0.339 5.085 4.740 0.010 0.000 0.299 72 N C -1.097 174.675 175.510 0.437 0.000 1.170 72 N CA -0.808 52.436 53.050 0.324 0.000 0.825 72 N CB 2.118 40.711 38.487 0.176 0.000 1.299 72 N HN 0.203 nan 8.380 nan 0.000 0.502 73 V N 2.290 122.418 119.914 0.357 0.000 2.584 73 V HA -0.142 3.984 4.120 0.010 0.000 0.303 73 V C 0.652 176.828 176.094 0.136 0.000 1.035 73 V CA 0.916 63.271 62.300 0.092 0.000 1.172 73 V CB -0.515 31.304 31.823 -0.006 0.000 0.896 73 V HN 0.731 nan 8.190 nan 0.000 0.486 74 Y N 3.795 124.058 120.300 -0.062 0.000 2.581 74 Y HA 0.383 4.939 4.550 0.010 0.000 0.271 74 Y C 1.117 177.005 175.900 -0.020 0.000 1.100 74 Y CA 0.745 58.844 58.100 -0.002 0.000 1.281 74 Y CB 0.871 39.365 38.460 0.057 0.000 1.237 74 Y HN 0.623 nan 8.280 nan 0.000 0.514 75 S N -0.221 115.428 115.700 -0.085 0.000 2.548 75 S HA 0.580 5.056 4.470 0.010 0.000 0.278 75 S C -1.467 173.078 174.600 -0.091 0.000 1.150 75 S CA -0.423 57.704 58.200 -0.121 0.000 0.907 75 S CB 1.172 64.325 63.200 -0.079 0.000 1.108 75 S HN 0.060 nan 8.310 nan 0.000 0.459 76 T N 4.706 119.218 114.554 -0.070 0.000 2.886 76 T HA 0.803 5.159 4.350 0.010 0.000 0.292 76 T C -1.273 173.417 174.700 -0.016 0.000 1.012 76 T CA -0.455 61.553 62.100 -0.152 0.000 0.982 76 T CB 0.744 69.506 68.868 -0.177 0.000 1.018 76 T HN 0.721 nan 8.240 nan 0.000 0.451 77 F N 0.229 120.005 119.950 -0.289 0.000 2.678 77 F HA 0.712 5.245 4.527 0.010 0.000 0.308 77 F C -0.909 174.695 175.800 -0.327 0.000 1.118 77 F CA -1.483 56.334 58.000 -0.305 0.000 0.959 77 F CB 1.572 40.321 39.000 -0.417 0.000 1.305 77 F HN 0.327 nan 8.300 nan 0.000 0.443 78 Q N 1.817 121.600 119.800 -0.028 0.000 2.323 78 Q HA 0.358 4.704 4.340 0.010 0.000 0.257 78 Q C 0.680 176.718 176.000 0.063 0.000 1.022 78 Q CA 0.560 56.333 55.803 -0.051 0.000 0.919 78 Q CB 1.604 30.364 28.738 0.036 0.000 1.220 78 Q HN 0.853 nan 8.270 nan 0.000 0.427 79 S N 3.700 119.364 115.700 -0.060 0.000 2.371 79 S HA 0.051 4.527 4.470 0.010 0.000 0.221 79 S C -0.122 174.766 174.600 0.481 0.000 1.036 79 S CA 0.591 58.934 58.200 0.237 0.000 0.965 79 S CB 0.014 63.229 63.200 0.024 0.000 0.845 79 S HN 0.777 nan 8.310 nan 0.000 0.475 80 H N 0.092 119.212 119.070 0.083 0.000 2.797 80 H HA 0.752 5.314 4.556 0.010 0.000 0.372 80 H C -0.870 174.466 175.328 0.014 0.000 1.168 80 H CA -0.721 55.364 56.048 0.062 0.000 1.163 80 H CB 1.594 31.359 29.762 0.005 0.000 1.778 80 H HN 0.304 nan 8.280 nan 0.000 0.551 81 E N 0.953 121.215 120.200 0.103 0.000 2.392 81 E HA 0.397 4.753 4.350 0.010 0.000 0.269 81 E C -2.513 174.080 176.600 -0.011 0.000 0.924 81 E CA -2.244 54.182 56.400 0.044 0.000 0.784 81 E CB 2.162 31.887 29.700 0.041 0.000 1.292 81 E HN 0.359 nan 8.360 nan 0.000 0.447 82 P HA 0.075 nan 4.420 nan 0.000 0.271 82 P C -1.160 175.930 177.300 -0.350 0.000 1.233 82 P CA 0.124 63.094 63.100 -0.216 0.000 0.789 82 P CB 0.509 32.115 31.700 -0.156 0.000 0.951 83 E N -0.073 119.700 120.200 -0.712 0.000 2.366 83 E HA 0.480 4.836 4.350 0.010 0.000 0.278 83 E C -1.236 174.703 176.600 -1.101 0.000 0.923 83 E CA -0.398 55.629 56.400 -0.622 0.000 0.761 83 E CB 1.511 31.031 29.700 -0.300 0.000 1.231 83 E HN 0.235 nan 8.360 nan 0.000 0.443 84 F N 0.472 120.253 119.950 -0.281 0.000 2.611 84 F HA 0.355 4.889 4.527 0.010 0.000 0.324 84 F C 0.098 175.608 175.800 -0.483 0.000 1.061 84 F CA -0.814 56.883 58.000 -0.505 0.000 0.954 84 F CB 1.551 39.913 39.000 -1.063 0.000 1.301 84 F HN 0.227 nan 8.300 nan 0.000 0.482 85 D N 0.717 120.981 120.400 -0.227 0.000 2.468 85 D HA 0.146 4.792 4.640 0.010 0.000 0.272 85 D C 0.167 176.439 176.300 -0.047 0.000 1.221 85 D CA -0.166 53.770 54.000 -0.108 0.000 0.860 85 D CB 0.174 40.946 40.800 -0.047 0.000 1.190 85 D HN 0.387 nan 8.370 nan 0.000 0.509 86 Y N 1.189 121.562 120.300 0.121 0.000 2.151 86 Y HA -0.197 4.359 4.550 0.010 0.000 0.284 86 Y C 2.329 178.259 175.900 0.050 0.000 1.166 86 Y CA 1.064 59.210 58.100 0.076 0.000 1.163 86 Y CB -0.317 38.167 38.460 0.041 0.000 0.974 86 Y HN 0.382 nan 8.280 nan 0.000 0.511 87 L N -0.212 121.122 121.223 0.184 0.000 2.127 87 L HA -0.247 4.099 4.340 0.010 0.000 0.211 87 L C 1.891 178.809 176.870 0.079 0.000 1.089 87 L CA 1.600 56.505 54.840 0.109 0.000 0.757 87 L CB -0.436 41.671 42.059 0.080 0.000 0.899 87 L HN 0.211 nan 8.230 nan 0.000 0.434 88 K N -0.637 119.804 120.400 0.069 0.000 2.404 88 K HA 0.120 4.446 4.320 0.010 0.000 0.194 88 K C 0.566 177.203 176.600 0.062 0.000 1.023 88 K CA 0.114 56.431 56.287 0.051 0.000 1.094 88 K CB 0.461 32.980 32.500 0.031 0.000 0.841 88 K HN 0.079 nan 8.250 nan 0.000 0.523 89 S N 0.948 116.702 115.700 0.090 0.000 3.614 89 S HA -0.159 4.317 4.470 0.010 0.000 0.360 89 S C -0.451 174.206 174.600 0.096 0.000 1.023 89 S CA 0.366 58.628 58.200 0.104 0.000 1.114 89 S CB -0.964 62.285 63.200 0.080 0.000 0.907 89 S HN 0.194 nan 8.310 nan 0.000 0.470 90 L N 1.386 122.658 121.223 0.081 0.000 2.346 90 L HA 0.660 5.006 4.340 0.010 0.000 0.276 90 L C -0.030 176.871 176.870 0.051 0.000 1.006 90 L CA -0.219 54.655 54.840 0.056 0.000 0.817 90 L CB 1.730 43.799 42.059 0.016 0.000 1.272 90 L HN 0.394 nan 8.230 nan 0.000 0.421 91 E N 3.605 123.818 120.200 0.023 0.000 2.187 91 E HA 0.490 4.846 4.350 0.010 0.000 0.268 91 E C -1.360 175.100 176.600 -0.234 0.000 0.896 91 E CA -0.711 55.587 56.400 -0.172 0.000 0.766 91 E CB 1.359 31.068 29.700 0.015 0.000 1.142 91 E HN 0.446 nan 8.360 nan 0.000 0.408 92 I N 4.225 124.579 120.570 -0.359 0.000 2.287 92 I HA 0.111 4.287 4.170 0.010 0.000 0.290 92 I C 0.092 176.052 176.117 -0.260 0.000 1.069 92 I CA -0.143 61.006 61.300 -0.252 0.000 1.237 92 I CB 0.839 38.712 38.000 -0.212 0.000 1.418 92 I HN 0.543 nan 8.210 nan 0.000 0.481 93 E N 5.344 125.424 120.200 -0.199 0.000 2.481 93 E HA -0.093 4.264 4.350 0.010 0.000 0.263 93 E C 1.040 177.558 176.600 -0.137 0.000 0.992 93 E CA 0.160 56.467 56.400 -0.155 0.000 0.938 93 E CB 0.641 30.268 29.700 -0.121 0.000 0.933 93 E HN 0.610 nan 8.360 nan 0.000 0.453 94 E N 4.505 124.644 120.200 -0.101 0.000 2.481 94 E HA -0.124 4.232 4.350 0.010 0.000 0.195 94 E C 0.140 176.674 176.600 -0.111 0.000 1.047 94 E CA 0.279 56.645 56.400 -0.057 0.000 0.867 94 E CB 0.131 29.823 29.700 -0.012 0.000 0.858 94 E HN 0.320 nan 8.360 nan 0.000 0.513 95 K N 1.662 121.983 120.400 -0.132 0.000 2.530 95 K HA -0.044 4.282 4.320 0.010 0.000 0.280 95 K C -0.115 176.342 176.600 -0.238 0.000 1.004 95 K CA -0.162 56.029 56.287 -0.160 0.000 1.071 95 K CB 0.397 32.818 32.500 -0.131 0.000 0.876 95 K HN 0.018 nan 8.250 nan 0.000 0.487 96 I N 5.630 126.044 120.570 -0.260 0.000 2.347 96 I HA -0.038 4.138 4.170 0.010 0.000 0.294 96 I C 1.025 176.978 176.117 -0.273 0.000 1.090 96 I CA -0.031 61.076 61.300 -0.323 0.000 1.314 96 I CB 0.155 37.969 38.000 -0.310 0.000 1.423 96 I HN 0.683 nan 8.210 nan 0.000 0.503 97 N N 5.232 123.777 118.700 -0.258 0.000 2.135 97 N HA -0.032 4.714 4.740 0.010 0.000 0.186 97 N C 0.424 175.807 175.510 -0.212 0.000 1.027 97 N CA 1.214 54.139 53.050 -0.208 0.000 0.849 97 N CB 0.334 38.724 38.487 -0.162 0.000 1.002 97 N HN 0.493 nan 8.380 nan 0.000 0.425 98 K N -0.018 120.263 120.400 -0.198 0.000 2.512 98 K HA 0.501 4.827 4.320 0.010 0.000 0.263 98 K C -0.887 175.609 176.600 -0.173 0.000 0.966 98 K CA -0.456 55.730 56.287 -0.169 0.000 0.851 98 K CB 2.692 35.123 32.500 -0.114 0.000 1.395 98 K HN -0.112 nan 8.250 nan 0.000 0.440 99 I N 1.906 122.382 120.570 -0.157 0.000 2.569 99 I HA 0.417 4.593 4.170 0.010 0.000 0.290 99 I C -0.716 175.330 176.117 -0.118 0.000 1.088 99 I CA -0.913 60.275 61.300 -0.187 0.000 1.047 99 I CB 2.032 39.880 38.000 -0.254 0.000 1.237 99 I HN 0.182 nan 8.210 nan 0.000 0.421 100 R N 4.478 124.904 120.500 -0.125 0.000 2.538 100 R HA 0.329 4.675 4.340 0.010 0.000 0.292 100 R C -1.668 174.649 176.300 0.029 0.000 1.008 100 R CA -0.721 55.388 56.100 0.014 0.000 0.896 100 R CB 1.945 32.251 30.300 0.009 0.000 1.187 100 R HN 0.467 nan 8.270 nan 0.000 0.440 101 W N 2.963 124.337 121.300 0.123 0.000 2.215 101 W HA 0.434 5.100 4.660 0.010 0.000 0.342 101 W C 0.565 177.182 176.519 0.164 0.000 1.237 101 W CA -0.281 57.162 57.345 0.163 0.000 1.283 101 W CB 0.576 30.176 29.460 0.233 0.000 1.131 101 W HN 0.219 nan 8.180 nan 0.000 0.606 102 L N 4.386 125.802 121.223 0.322 0.000 2.334 102 L HA 0.438 4.784 4.340 0.010 0.000 0.275 102 L C -1.752 174.975 176.870 -0.238 0.000 1.036 102 L CA -2.142 52.726 54.840 0.047 0.000 0.807 102 L CB 1.199 43.284 42.059 0.043 0.000 1.231 102 L HN 0.076 nan 8.230 nan 0.000 0.438 103 P HA -0.006 nan 4.420 nan 0.000 0.271 103 P C -0.878 176.257 177.300 -0.275 0.000 1.216 103 P CA -0.488 62.175 63.100 -0.728 0.000 0.771 103 P CB 0.796 32.072 31.700 -0.706 0.000 0.864 104 Q N 2.192 121.911 119.800 -0.135 0.000 2.804 104 Q HA -0.164 4.182 4.340 0.010 0.000 0.334 104 Q C 1.332 177.370 176.000 0.064 0.000 1.105 104 Q CA 0.952 56.771 55.803 0.027 0.000 1.128 104 Q CB 0.037 28.799 28.738 0.041 0.000 0.972 104 Q HN 0.371 nan 8.270 nan 0.000 0.403 105 K N 2.628 123.076 120.400 0.079 0.000 2.098 105 K HA -0.070 4.256 4.320 0.010 0.000 0.203 105 K C 0.204 176.853 176.600 0.082 0.000 1.051 105 K CA 1.540 57.853 56.287 0.044 0.000 0.957 105 K CB 0.289 32.724 32.500 -0.108 0.000 0.738 105 K HN 0.884 nan 8.250 nan 0.000 0.447 106 N N -2.884 115.895 118.700 0.131 0.000 3.687 106 N HA 0.082 4.828 4.740 0.010 0.000 0.348 106 N C 0.376 175.964 175.510 0.129 0.000 1.430 106 N CA 0.035 53.154 53.050 0.114 0.000 0.697 106 N CB -0.327 38.223 38.487 0.106 0.000 3.045 106 N HN -0.131 nan 8.380 nan 0.000 0.516 107 A N -0.474 122.414 122.820 0.112 0.000 2.019 107 A HA 0.436 4.762 4.320 0.010 0.000 0.219 107 A C 1.149 178.806 177.584 0.120 0.000 1.164 107 A CA 1.577 53.672 52.037 0.097 0.000 0.644 107 A CB -1.307 17.734 19.000 0.069 0.000 0.805 107 A HN 0.899 nan 8.150 nan 0.000 0.449 108 A N -1.134 121.792 122.820 0.176 0.000 2.264 108 A HA 0.625 4.951 4.320 0.010 0.000 0.304 108 A C -0.125 177.576 177.584 0.195 0.000 1.100 108 A CA -0.414 51.703 52.037 0.133 0.000 0.839 108 A CB 0.453 19.483 19.000 0.050 0.000 1.121 108 A HN 0.300 nan 8.150 nan 0.000 0.496 109 Q N -0.648 119.173 119.800 0.035 0.000 2.266 109 Q HA 0.719 5.065 4.340 0.010 0.000 0.261 109 Q C -1.904 174.046 176.000 -0.083 0.000 0.985 109 Q CA 0.084 56.001 55.803 0.190 0.000 0.873 109 Q CB 1.172 30.104 28.738 0.323 0.000 1.306 109 Q HN 0.511 nan 8.270 nan 0.000 0.447 110 F N 2.737 122.840 119.950 0.256 0.000 2.569 110 F HA 0.606 5.140 4.527 0.010 0.000 0.312 110 F C -1.067 174.813 175.800 0.133 0.000 1.109 110 F CA -1.012 57.082 58.000 0.157 0.000 0.919 110 F CB 1.423 40.480 39.000 0.094 0.000 1.211 110 F HN 0.398 nan 8.300 nan 0.000 0.446 111 L N 1.203 122.513 121.223 0.145 0.000 2.415 111 L HA 0.801 5.147 4.340 0.010 0.000 0.256 111 L C -1.942 174.931 176.870 0.005 0.000 1.010 111 L CA -0.967 53.818 54.840 -0.092 0.000 0.826 111 L CB 1.933 43.595 42.059 -0.661 0.000 1.405 111 L HN 0.502 nan 8.230 nan 0.000 0.410 112 L N 1.903 123.073 121.223 -0.088 0.000 2.322 112 L HA 0.832 5.178 4.340 0.010 0.000 0.281 112 L C -0.237 176.593 176.870 -0.066 0.000 1.014 112 L CA -0.403 54.387 54.840 -0.083 0.000 0.815 112 L CB 2.070 43.959 42.059 -0.285 0.000 1.247 112 L HN 1.013 nan 8.230 nan 0.000 0.421 113 S N 1.023 116.767 115.700 0.072 0.000 2.536 113 S HA 0.755 5.232 4.470 0.010 0.000 0.287 113 S C -0.683 173.954 174.600 0.061 0.000 1.101 113 S CA -0.638 57.583 58.200 0.035 0.000 0.950 113 S CB 2.389 65.654 63.200 0.107 0.000 1.056 113 S HN 0.568 nan 8.310 nan 0.000 0.481 114 T N 1.540 116.024 114.554 -0.117 0.000 2.900 114 T HA 0.624 4.980 4.350 0.010 0.000 0.303 114 T C -1.042 173.453 174.700 -0.342 0.000 1.142 114 T CA -0.645 61.366 62.100 -0.148 0.000 1.007 114 T CB 1.254 70.056 68.868 -0.110 0.000 1.156 114 T HN 0.942 nan 8.240 nan 0.000 0.490 115 N N 1.756 120.264 118.700 -0.320 0.000 3.255 115 N HA 0.351 5.097 4.740 0.010 0.000 0.359 115 N C 0.157 175.556 175.510 -0.185 0.000 1.463 115 N CA -0.374 52.488 53.050 -0.314 0.000 0.695 115 N CB -0.051 38.234 38.487 -0.336 0.000 1.581 115 N HN 0.413 nan 8.380 nan 0.000 0.622 116 D N -0.782 119.500 120.400 -0.196 0.000 2.264 116 D HA 0.030 4.676 4.640 0.010 0.000 0.208 116 D C 0.623 176.852 176.300 -0.118 0.000 0.966 116 D CA 1.187 55.055 54.000 -0.221 0.000 0.864 116 D CB 0.255 40.784 40.800 -0.452 0.000 0.933 116 D HN 0.377 nan 8.370 nan 0.000 0.499 117 K N -1.254 119.114 120.400 -0.054 0.000 2.538 117 K HA 0.180 4.506 4.320 0.010 0.000 0.215 117 K C -0.050 176.607 176.600 0.095 0.000 1.345 117 K CA 0.239 56.546 56.287 0.033 0.000 0.985 117 K CB 1.799 34.312 32.500 0.021 0.000 1.116 117 K HN -0.077 nan 8.250 nan 0.000 0.582 118 T N 1.800 116.420 114.554 0.109 0.000 2.921 118 T HA 0.546 4.902 4.350 0.010 0.000 0.297 118 T C -0.554 174.278 174.700 0.221 0.000 1.013 118 T CA -0.516 61.675 62.100 0.152 0.000 0.990 118 T CB 1.828 70.757 68.868 0.102 0.000 1.023 118 T HN -0.140 nan 8.240 nan 0.000 0.447 119 I N 2.860 123.501 120.570 0.118 0.000 2.392 119 I HA 0.485 4.661 4.170 0.010 0.000 0.295 119 I C 0.157 176.385 176.117 0.185 0.000 0.985 119 I CA -0.434 60.919 61.300 0.090 0.000 1.221 119 I CB 1.197 39.119 38.000 -0.130 0.000 1.366 119 I HN 0.316 nan 8.210 nan 0.000 0.467 120 K N 5.365 125.885 120.400 0.199 0.000 2.427 120 K HA 0.576 4.902 4.320 0.010 0.000 0.252 120 K C -1.479 175.191 176.600 0.118 0.000 0.931 120 K CA -0.954 55.393 56.287 0.100 0.000 0.793 120 K CB 2.568 35.066 32.500 -0.005 0.000 1.211 120 K HN 0.316 nan 8.250 nan 0.000 0.426 121 L N 3.109 124.354 121.223 0.037 0.000 2.264 121 L HA 0.460 4.806 4.340 0.010 0.000 0.289 121 L C -1.665 175.155 176.870 -0.084 0.000 1.044 121 L CA -0.000 54.897 54.840 0.096 0.000 0.807 121 L CB 0.208 42.399 42.059 0.219 0.000 1.192 121 L HN 0.522 nan 8.230 nan 0.000 0.425 122 W N 4.951 126.250 121.300 -0.001 0.000 2.606 122 W HA 0.555 5.221 4.660 0.010 0.000 0.332 122 W C -0.310 176.076 176.519 -0.222 0.000 1.052 122 W CA -0.600 56.657 57.345 -0.146 0.000 1.223 122 W CB 1.420 30.736 29.460 -0.240 0.000 1.383 122 W HN 0.400 nan 8.180 nan 0.000 0.524 123 K N 3.778 124.095 120.400 -0.139 0.000 2.307 123 K HA 0.492 4.818 4.320 0.010 0.000 0.263 123 K C -1.186 175.174 176.600 -0.400 0.000 0.973 123 K CA -0.484 55.437 56.287 -0.610 0.000 0.846 123 K CB 0.669 32.850 32.500 -0.532 0.000 1.100 123 K HN 0.359 nan 8.250 nan 0.000 0.438 124 I N 4.051 124.390 120.570 -0.385 0.000 2.382 124 I HA 0.229 4.405 4.170 0.010 0.000 0.286 124 I C -0.229 175.813 176.117 -0.125 0.000 1.002 124 I CA -0.494 60.698 61.300 -0.179 0.000 1.135 124 I CB 0.810 38.816 38.000 0.012 0.000 1.288 124 I HN 0.701 nan 8.210 nan 0.000 0.448 125 S N 4.543 120.179 115.700 -0.107 0.000 2.599 125 S HA 0.678 5.154 4.470 0.010 0.000 0.287 125 S C -0.662 173.922 174.600 -0.026 0.000 1.105 125 S CA -0.960 57.213 58.200 -0.045 0.000 0.899 125 S CB 2.672 65.836 63.200 -0.061 0.000 1.100 125 S HN 0.521 nan 8.310 nan 0.000 0.482 126 E N 0.396 120.609 120.200 0.021 0.000 2.242 126 E HA 0.515 4.871 4.350 0.010 0.000 0.275 126 E C -0.566 176.037 176.600 0.004 0.000 1.002 126 E CA -0.669 55.743 56.400 0.020 0.000 0.841 126 E CB 1.377 31.125 29.700 0.080 0.000 1.109 126 E HN 0.521 nan 8.360 nan 0.000 0.394 127 R N 2.035 122.533 120.500 -0.003 0.000 2.518 127 R HA 0.082 4.428 4.340 0.010 0.000 0.296 127 R C -1.110 175.197 176.300 0.012 0.000 1.080 127 R CA -0.273 55.827 56.100 0.001 0.000 0.922 127 R CB 0.500 30.800 30.300 0.000 0.000 1.184 127 R HN 0.559 nan 8.270 nan 0.000 0.445 128 D N 3.448 123.857 120.400 0.015 0.000 2.402 128 D HA 0.070 4.716 4.640 0.010 0.000 0.216 128 D C -0.285 176.038 176.300 0.038 0.000 1.128 128 D CA -0.074 53.941 54.000 0.024 0.000 0.833 128 D CB 0.324 41.137 40.800 0.022 0.000 0.971 128 D HN 0.528 nan 8.370 nan 0.000 0.503 129 K N -0.601 119.834 120.400 0.057 0.000 2.533 129 K HA 0.649 4.975 4.320 0.010 0.000 0.272 129 K C -1.005 175.708 176.600 0.189 0.000 0.985 129 K CA -1.120 55.237 56.287 0.117 0.000 0.876 129 K CB 2.292 34.870 32.500 0.131 0.000 1.452 129 K HN 0.065 nan 8.250 nan 0.000 0.439 130 R N -0.410 120.216 120.500 0.210 0.000 2.774 130 R HA 0.559 4.905 4.340 0.010 0.000 0.272 130 R C -3.070 173.207 176.300 -0.039 0.000 1.000 130 R CA -1.990 54.195 56.100 0.142 0.000 0.906 130 R CB 1.946 32.270 30.300 0.039 0.000 1.227 130 R HN 0.416 nan 8.270 nan 0.000 0.468 131 P HA 0.150 nan 4.420 nan 0.000 0.278 131 P C -1.268 175.806 177.300 -0.377 0.000 1.238 131 P CA -0.101 62.626 63.100 -0.621 0.000 0.794 131 P CB 1.374 32.650 31.700 -0.708 0.000 0.955 132 E N 0.963 120.951 120.200 -0.354 0.000 2.290 132 E HA 0.526 4.882 4.350 0.010 0.000 0.274 132 E C -1.061 175.393 176.600 -0.245 0.000 0.889 132 E CA -0.875 55.369 56.400 -0.260 0.000 0.760 132 E CB 1.185 30.797 29.700 -0.147 0.000 1.206 132 E HN 0.721 nan 8.360 nan 0.000 0.419 133 G N 3.713 112.364 108.800 -0.247 0.000 2.445 133 G HA2 -0.115 3.851 3.960 0.010 0.000 0.233 133 G HA3 -0.115 3.851 3.960 0.010 0.000 0.233 133 G C -1.547 173.266 174.900 -0.145 0.000 1.308 133 G CA -0.841 44.166 45.100 -0.156 0.000 1.179 133 G HN 0.297 nan 8.290 nan 0.000 0.637 134 Y N 1.790 122.062 120.300 -0.045 0.000 2.393 134 Y HA 0.279 4.835 4.550 0.010 0.000 0.338 134 Y C 1.710 177.592 175.900 -0.029 0.000 1.029 134 Y CA -0.591 57.486 58.100 -0.038 0.000 1.239 134 Y CB 0.836 39.277 38.460 -0.032 0.000 1.170 134 Y HN 0.401 nan 8.280 nan 0.000 0.515 135 N N 2.096 120.887 118.700 0.152 0.000 2.080 135 N HA -0.130 4.616 4.740 0.010 0.000 0.189 135 N C 1.178 176.726 175.510 0.063 0.000 1.036 135 N CA 1.318 54.414 53.050 0.077 0.000 0.846 135 N CB 0.075 38.593 38.487 0.051 0.000 1.015 135 N HN 0.486 nan 8.380 nan 0.000 0.423 136 L N 1.747 123.004 121.223 0.058 0.000 2.599 136 L HA 0.087 4.434 4.340 0.010 0.000 0.230 136 L C 1.192 178.045 176.870 -0.028 0.000 1.141 136 L CA 0.374 55.217 54.840 0.003 0.000 0.877 136 L CB -1.466 40.580 42.059 -0.022 0.000 1.009 136 L HN 0.170 nan 8.230 nan 0.000 0.447 147 T N 0.285 114.834 114.554 -0.007 0.000 3.935 147 T HA -0.182 4.174 4.350 0.010 0.000 0.346 147 T C 1.041 175.739 174.700 -0.003 0.000 0.758 147 T CA 1.916 64.013 62.100 -0.005 0.000 1.874 147 T CB -2.015 66.850 68.868 -0.005 0.000 1.875 147 T HN 0.994 nan 8.240 nan 0.000 0.802 148 T N 0.540 115.093 114.554 -0.002 0.000 3.273 148 T HA 0.282 4.638 4.350 0.010 0.000 0.254 148 T C 0.913 175.614 174.700 0.001 0.000 1.002 148 T CA -0.307 61.793 62.100 -0.001 0.000 0.913 148 T CB 0.140 69.007 68.868 -0.001 0.000 1.056 148 T HN 0.377 nan 8.240 nan 0.000 0.576 149 V N 3.173 123.088 119.914 0.002 0.000 2.393 149 V HA 0.014 4.140 4.120 0.010 0.000 0.257 149 V C 1.458 177.554 176.094 0.003 0.000 1.040 149 V CA 0.675 62.978 62.300 0.004 0.000 1.097 149 V CB -0.458 31.368 31.823 0.005 0.000 1.101 149 V HN 0.551 nan 8.190 nan 0.000 0.479 150 T N 2.416 116.972 114.554 0.004 0.000 3.031 150 T HA 0.062 4.418 4.350 0.010 0.000 0.254 150 T C 0.798 175.500 174.700 0.003 0.000 1.060 150 T CA 0.709 62.811 62.100 0.003 0.000 1.135 150 T CB 0.275 69.144 68.868 0.003 0.000 0.896 150 T HN 0.680 nan 8.240 nan 0.000 0.472 151 T N 1.125 115.682 114.554 0.004 0.000 2.901 151 T HA 0.684 5.040 4.350 0.010 0.000 0.293 151 T C -0.976 173.727 174.700 0.005 0.000 1.084 151 T CA -0.790 61.312 62.100 0.004 0.000 1.008 151 T CB 1.916 70.786 68.868 0.003 0.000 1.170 151 T HN -0.000 nan 8.240 nan 0.000 0.509 152 L N 1.373 122.599 121.223 0.004 0.000 2.325 152 L HA 0.804 5.150 4.340 0.010 0.000 0.278 152 L C -0.154 176.717 176.870 0.002 0.000 1.023 152 L CA -0.896 53.947 54.840 0.005 0.000 0.811 152 L CB 1.492 43.553 42.059 0.004 0.000 1.249 152 L HN 0.378 nan 8.230 nan 0.000 0.431 153 R N 1.276 121.776 120.500 0.000 0.000 2.621 153 R HA 0.568 4.914 4.340 0.010 0.000 0.284 153 R C -1.487 174.802 176.300 -0.019 0.000 0.998 153 R CA -0.533 55.562 56.100 -0.008 0.000 0.895 153 R CB 2.231 32.526 30.300 -0.008 0.000 1.195 153 R HN 0.285 nan 8.270 nan 0.000 0.450 154 V N 5.947 125.845 119.914 -0.026 0.000 2.407 154 V HA 0.422 4.548 4.120 0.010 0.000 0.278 154 V C -1.826 174.223 176.094 -0.075 0.000 1.037 154 V CA -1.711 60.564 62.300 -0.041 0.000 0.900 154 V CB 1.558 33.367 31.823 -0.023 0.000 0.983 154 V HN 0.749 nan 8.190 nan 0.000 0.459 155 P HA 0.199 nan 4.420 nan 0.000 0.267 155 P C -0.988 176.185 177.300 -0.211 0.000 1.200 155 P CA 0.005 62.979 63.100 -0.210 0.000 0.772 155 P CB 0.410 31.922 31.700 -0.314 0.000 0.855 156 V N 1.419 121.208 119.914 -0.209 0.000 2.628 156 V HA 0.400 4.526 4.120 0.010 0.000 0.306 156 V C -0.235 175.739 176.094 -0.200 0.000 1.045 156 V CA -0.779 61.442 62.300 -0.132 0.000 0.905 156 V CB 1.174 32.969 31.823 -0.048 0.000 0.997 156 V HN 0.281 nan 8.190 nan 0.000 0.436 157 F N 3.365 123.296 119.950 -0.032 0.000 2.444 157 F HA 0.511 5.044 4.527 0.010 0.000 0.360 157 F C 0.984 176.771 175.800 -0.022 0.000 1.106 157 F CA 0.086 58.069 58.000 -0.029 0.000 1.170 157 F CB 0.565 39.553 39.000 -0.021 0.000 1.113 157 F HN 0.340 nan 8.300 nan 0.000 0.521 158 R N 4.958 125.533 120.500 0.125 0.000 2.589 158 R HA 0.387 4.733 4.340 0.010 0.000 0.293 158 R C -2.571 173.781 176.300 0.087 0.000 0.963 158 R CA -2.031 54.116 56.100 0.078 0.000 0.905 158 R CB 1.605 31.919 30.300 0.022 0.000 1.144 158 R HN 0.299 nan 8.270 nan 0.000 0.459 159 P HA -0.011 nan 4.420 nan 0.000 0.267 159 P C -0.811 176.514 177.300 0.042 0.000 1.205 159 P CA 0.325 63.456 63.100 0.052 0.000 0.765 159 P CB 0.742 32.464 31.700 0.038 0.000 0.828 160 M N 0.512 120.137 119.600 0.042 0.000 2.755 160 M HA 0.583 5.069 4.480 0.010 0.000 0.298 160 M C -0.943 175.374 176.300 0.027 0.000 1.251 160 M CA -0.919 54.400 55.300 0.033 0.000 0.817 160 M CB 1.217 33.839 32.600 0.036 0.000 1.760 160 M HN -0.122 nan 8.290 nan 0.000 0.473 161 D N 2.242 122.655 120.400 0.022 0.000 2.417 161 D HA 0.250 4.896 4.640 0.010 0.000 0.250 161 D C -0.431 175.879 176.300 0.017 0.000 1.166 161 D CA 0.104 54.116 54.000 0.019 0.000 0.881 161 D CB 0.649 41.459 40.800 0.016 0.000 1.164 161 D HN 0.604 nan 8.370 nan 0.000 0.467 162 L N 2.959 124.194 121.223 0.021 0.000 2.653 162 L HA -0.063 4.283 4.340 0.010 0.000 0.288 162 L C -0.255 176.615 176.870 -0.001 0.000 1.243 162 L CA 0.755 55.606 54.840 0.019 0.000 0.906 162 L CB 0.061 42.141 42.059 0.036 0.000 1.154 162 L HN 0.437 nan 8.230 nan 0.000 0.498 163 M N 4.641 124.232 119.600 -0.015 0.000 2.326 163 M HA 0.423 4.909 4.480 0.010 0.000 0.292 163 M C -1.584 174.667 176.300 -0.082 0.000 1.081 163 M CA -0.660 54.613 55.300 -0.044 0.000 0.919 163 M CB 1.977 34.561 32.600 -0.026 0.000 1.634 163 M HN 0.267 nan 8.290 nan 0.000 0.451 164 V N 4.133 123.955 119.914 -0.152 0.000 2.357 164 V HA 0.429 4.555 4.120 0.010 0.000 0.284 164 V C -0.615 175.371 176.094 -0.179 0.000 1.018 164 V CA -0.523 61.639 62.300 -0.230 0.000 0.841 164 V CB 1.632 33.131 31.823 -0.541 0.000 0.991 164 V HN 0.824 nan 8.190 nan 0.000 0.437 165 E N 2.889 123.008 120.200 -0.136 0.000 2.195 165 E HA 0.790 5.146 4.350 0.010 0.000 0.271 165 E C -0.483 176.028 176.600 -0.149 0.000 0.923 165 E CA -0.664 55.668 56.400 -0.114 0.000 0.790 165 E CB 2.309 31.964 29.700 -0.075 0.000 1.155 165 E HN 0.780 nan 8.360 nan 0.000 0.402 166 A N 1.796 124.515 122.820 -0.169 0.000 2.331 166 A HA 0.665 4.992 4.320 0.010 0.000 0.320 166 A C -0.685 176.840 177.584 -0.099 0.000 1.138 166 A CA -0.625 51.246 52.037 -0.276 0.000 0.790 166 A CB 1.148 19.726 19.000 -0.705 0.000 1.206 166 A HN 0.546 nan 8.150 nan 0.000 0.470 167 S N 2.058 117.730 115.700 -0.045 0.000 2.546 167 S HA 0.843 5.320 4.470 0.010 0.000 0.274 167 S C -3.365 171.036 174.600 -0.331 0.000 1.121 167 S CA -1.446 56.707 58.200 -0.079 0.000 0.887 167 S CB 2.322 65.455 63.200 -0.112 0.000 1.094 167 S HN 0.498 nan 8.310 nan 0.000 0.474 168 P HA 0.440 nan 4.420 nan 0.000 0.292 168 P C -0.452 176.527 177.300 -0.535 0.000 1.287 168 P CA -0.616 61.799 63.100 -1.142 0.000 0.800 168 P CB 1.007 31.889 31.700 -1.364 0.000 0.945 169 R N 1.917 122.186 120.500 -0.385 0.000 2.404 169 R HA 0.245 4.591 4.340 0.010 0.000 0.237 169 R C 0.301 176.472 176.300 -0.215 0.000 0.907 169 R CA -0.152 55.830 56.100 -0.197 0.000 1.063 169 R CB 0.512 30.800 30.300 -0.020 0.000 1.134 169 R HN 0.410 nan 8.270 nan 0.000 0.529 170 R N 0.866 121.180 120.500 -0.309 0.000 2.572 170 R HA 0.313 4.659 4.340 0.010 0.000 0.273 170 R C -1.725 174.251 176.300 -0.541 0.000 1.168 170 R CA -0.173 55.660 56.100 -0.444 0.000 1.021 170 R CB 0.931 30.977 30.300 -0.423 0.000 1.249 170 R HN -0.105 nan 8.270 nan 0.000 0.423 171 I N 5.831 126.068 120.570 -0.555 0.000 2.359 171 I HA 0.322 4.498 4.170 0.010 0.000 0.284 171 I C -0.578 175.282 176.117 -0.428 0.000 1.018 171 I CA -0.569 60.500 61.300 -0.384 0.000 1.173 171 I CB 0.683 38.527 38.000 -0.261 0.000 1.326 171 I HN 0.503 nan 8.210 nan 0.000 0.462 172 F N 5.293 125.114 119.950 -0.215 0.000 2.377 172 F HA 0.606 5.139 4.527 0.010 0.000 0.360 172 F C 0.846 176.535 175.800 -0.185 0.000 1.147 172 F CA -0.389 57.397 58.000 -0.356 0.000 1.170 172 F CB 0.610 38.965 39.000 -1.074 0.000 1.339 172 F HN 0.497 nan 8.300 nan 0.000 0.552 173 A N 2.180 125.090 122.820 0.149 0.000 2.312 173 A HA 0.553 4.879 4.320 0.010 0.000 0.310 173 A C 0.843 178.591 177.584 0.272 0.000 1.139 173 A CA -0.834 51.309 52.037 0.177 0.000 0.886 173 A CB 0.589 19.632 19.000 0.071 0.000 1.350 173 A HN 0.703 nan 8.150 nan 0.000 0.479 174 N N -1.552 117.261 118.700 0.188 0.000 2.678 174 N HA -0.266 4.480 4.740 0.010 0.000 0.250 174 N C 0.875 176.473 175.510 0.147 0.000 1.136 174 N CA 1.235 54.371 53.050 0.143 0.000 0.757 174 N CB -1.130 37.410 38.487 0.089 0.000 1.135 174 N HN 0.974 nan 8.380 nan 0.000 0.565 175 A N -0.303 122.675 122.820 0.263 0.000 2.218 175 A HA 0.023 4.349 4.320 0.010 0.000 0.209 175 A C 0.453 177.915 177.584 -0.203 0.000 1.168 175 A CA 0.566 52.643 52.037 0.065 0.000 0.804 175 A CB 0.188 19.314 19.000 0.211 0.000 0.834 175 A HN 0.392 nan 8.150 nan 0.000 0.482 176 H N -1.090 118.051 119.070 0.118 0.000 2.589 176 H HA 0.233 4.795 4.556 0.010 0.000 0.335 176 H C 0.278 175.601 175.328 -0.009 0.000 1.019 176 H CA -0.125 55.968 56.048 0.074 0.000 1.213 176 H CB 1.731 31.567 29.762 0.123 0.000 1.472 176 H HN 0.106 nan 8.280 nan 0.000 0.508 177 T N 2.845 117.384 114.554 -0.026 0.000 2.942 177 T HA -0.017 4.339 4.350 0.010 0.000 0.265 177 T C 0.293 174.715 174.700 -0.464 0.000 1.062 177 T CA 1.337 63.255 62.100 -0.304 0.000 1.139 177 T CB 0.110 68.658 68.868 -0.534 0.000 0.883 177 T HN 0.357 nan 8.240 nan 0.000 0.468 178 Y N -0.327 120.062 120.300 0.148 0.000 2.780 178 Y HA 0.414 4.970 4.550 0.010 0.000 0.340 178 Y C 0.745 176.800 175.900 0.258 0.000 1.216 178 Y CA -1.462 56.726 58.100 0.147 0.000 1.245 178 Y CB 0.343 38.843 38.460 0.066 0.000 1.492 178 Y HN 0.044 nan 8.280 nan 0.000 0.660 179 H N 0.931 120.122 119.070 0.203 0.000 2.620 179 H HA 0.315 4.877 4.556 0.010 0.000 0.313 179 H C -0.585 174.748 175.328 0.009 0.000 1.075 179 H CA -0.471 55.620 56.048 0.072 0.000 1.397 179 H CB 0.581 30.372 29.762 0.048 0.000 1.446 179 H HN 0.249 nan 8.280 nan 0.000 0.493 180 I N 3.475 124.050 120.570 0.007 0.000 2.533 180 I HA -0.141 4.035 4.170 0.010 0.000 0.284 180 I C 0.830 176.912 176.117 -0.058 0.000 1.109 180 I CA 0.311 61.531 61.300 -0.134 0.000 1.412 180 I CB 0.445 38.301 38.000 -0.241 0.000 1.396 180 I HN 0.761 nan 8.210 nan 0.000 0.543 181 N N 2.292 120.966 118.700 -0.042 0.000 2.166 181 N HA 0.085 4.831 4.740 0.010 0.000 0.213 181 N C -0.572 174.922 175.510 -0.027 0.000 1.222 181 N CA -0.314 52.726 53.050 -0.016 0.000 0.900 181 N CB 0.869 39.370 38.487 0.023 0.000 1.055 181 N HN 0.409 nan 8.380 nan 0.000 0.515 182 S N 0.215 115.889 115.700 -0.043 0.000 2.537 182 S HA 0.645 5.121 4.470 0.010 0.000 0.270 182 S C -1.157 173.427 174.600 -0.026 0.000 1.142 182 S CA -0.994 57.189 58.200 -0.028 0.000 0.870 182 S CB 1.560 64.754 63.200 -0.009 0.000 1.112 182 S HN 0.349 nan 8.310 nan 0.000 0.466 183 I N -0.949 119.615 120.570 -0.010 0.000 2.571 183 I HA 0.870 5.046 4.170 0.010 0.000 0.289 183 I C -0.905 175.237 176.117 0.042 0.000 1.115 183 I CA -0.471 60.843 61.300 0.023 0.000 1.045 183 I CB 2.079 40.044 38.000 -0.059 0.000 1.238 183 I HN 0.504 nan 8.210 nan 0.000 0.424 184 S N 7.129 122.893 115.700 0.107 0.000 2.677 184 S HA 0.631 5.107 4.470 0.010 0.000 0.283 184 S C -0.532 174.270 174.600 0.336 0.000 1.159 184 S CA -0.761 57.534 58.200 0.159 0.000 1.001 184 S CB 1.183 64.441 63.200 0.096 0.000 1.032 184 S HN 0.753 nan 8.310 nan 0.000 0.487 185 I N 2.926 123.679 120.570 0.305 0.000 2.581 185 I HA 0.514 4.690 4.170 0.010 0.000 0.288 185 I C 0.452 176.805 176.117 0.394 0.000 1.047 185 I CA -0.670 60.837 61.300 0.346 0.000 1.374 185 I CB 0.739 38.841 38.000 0.171 0.000 1.423 185 I HN 0.511 nan 8.210 nan 0.000 0.549 186 N N 3.292 122.150 118.700 0.263 0.000 2.467 186 N HA 0.041 4.787 4.740 0.010 0.000 0.262 186 N C 1.032 176.539 175.510 -0.005 0.000 1.234 186 N CA 0.319 53.285 53.050 -0.140 0.000 0.952 186 N CB 1.597 39.825 38.487 -0.430 0.000 1.158 186 N HN 0.854 nan 8.380 nan 0.000 0.463 187 S N 0.550 116.231 115.700 -0.031 0.000 2.507 187 S HA -0.155 4.321 4.470 0.010 0.000 0.235 187 S C 0.913 175.620 174.600 0.179 0.000 0.988 187 S CA 0.895 59.154 58.200 0.099 0.000 0.944 187 S CB -0.227 63.010 63.200 0.062 0.000 0.762 187 S HN 0.748 nan 8.310 nan 0.000 0.526 188 D N -0.310 120.138 120.400 0.081 0.000 2.371 188 D HA -0.158 4.489 4.640 0.010 0.000 0.221 188 D C -0.014 176.438 176.300 0.253 0.000 0.986 188 D CA -0.044 54.016 54.000 0.100 0.000 0.899 188 D CB -0.983 39.816 40.800 -0.001 0.000 0.902 188 D HN 0.371 nan 8.370 nan 0.000 0.530 189 Y N -0.671 119.634 120.300 0.008 0.000 3.825 189 Y HA -0.260 4.296 4.550 0.010 0.000 0.221 189 Y C 1.220 177.139 175.900 0.031 0.000 1.195 189 Y CA 0.758 58.873 58.100 0.024 0.000 1.699 189 Y CB -2.147 36.320 38.460 0.012 0.000 1.531 189 Y HN 0.393 nan 8.280 nan 0.000 0.640 190 E N -1.509 118.784 120.200 0.154 0.000 2.820 190 E HA 0.081 4.437 4.350 0.010 0.000 0.210 190 E C 0.729 177.369 176.600 0.068 0.000 1.005 190 E CA 0.850 57.325 56.400 0.123 0.000 1.678 190 E CB 0.653 30.418 29.700 0.107 0.000 2.013 190 E HN 0.303 nan 8.360 nan 0.000 1.011 191 T N -1.437 113.118 114.554 0.002 0.000 2.910 191 T HA 0.638 4.994 4.350 0.010 0.000 0.287 191 T C -0.689 174.145 174.700 0.223 0.000 1.050 191 T CA -0.679 61.407 62.100 -0.024 0.000 1.011 191 T CB 1.649 70.379 68.868 -0.229 0.000 1.195 191 T HN 0.227 nan 8.240 nan 0.000 0.540 192 Y N -0.162 120.243 120.300 0.175 0.000 2.624 192 Y HA 0.701 5.257 4.550 0.011 0.000 0.334 192 Y C -2.071 173.994 175.900 0.275 0.000 1.155 192 Y CA -1.944 56.320 58.100 0.274 0.000 1.046 192 Y CB 0.647 39.158 38.460 0.084 0.000 1.316 192 Y HN 0.831 nan 8.280 nan 0.000 0.457 193 L N 0.925 122.275 121.223 0.212 0.000 2.303 193 L HA 1.020 5.366 4.340 0.010 0.000 0.266 193 L C -0.493 176.461 176.870 0.141 0.000 1.011 193 L CA -0.953 53.862 54.840 -0.041 0.000 0.818 193 L CB 2.097 43.851 42.059 -0.508 0.000 1.326 193 L HN 0.890 nan 8.230 nan 0.000 0.435 194 S N -0.014 115.785 115.700 0.165 0.000 2.541 194 S HA 0.979 5.455 4.470 0.010 0.000 0.280 194 S C -0.720 173.940 174.600 0.101 0.000 1.112 194 S CA -0.153 58.150 58.200 0.171 0.000 0.925 194 S CB 1.538 64.934 63.200 0.326 0.000 1.067 194 S HN 1.380 nan 8.310 nan 0.000 0.479 195 A N 2.114 124.922 122.820 -0.020 0.000 2.386 195 A HA 0.806 5.132 4.320 0.010 0.000 0.311 195 A C -0.793 176.780 177.584 -0.018 0.000 1.068 195 A CA -0.695 51.345 52.037 0.004 0.000 0.743 195 A CB 1.102 20.075 19.000 -0.045 0.000 1.258 195 A HN 0.781 nan 8.150 nan 0.000 0.429 196 D N 0.288 120.745 120.400 0.094 0.000 2.496 196 D HA 0.295 4.941 4.640 0.010 0.000 0.283 196 D C 0.170 176.506 176.300 0.061 0.000 1.214 196 D CA -0.140 53.949 54.000 0.149 0.000 1.089 196 D CB 0.465 41.453 40.800 0.314 0.000 1.141 196 D HN 0.530 nan 8.370 nan 0.000 0.580 197 D N -1.035 119.389 120.400 0.039 0.000 2.234 197 D HA 0.063 4.709 4.640 0.010 0.000 0.205 197 D C 0.999 177.215 176.300 -0.139 0.000 0.962 197 D CA 0.818 54.774 54.000 -0.074 0.000 0.855 197 D CB 0.323 41.017 40.800 -0.177 0.000 0.951 197 D HN 0.115 nan 8.370 nan 0.000 0.500 198 L N -1.289 119.838 121.223 -0.160 0.000 3.360 198 L HA 0.388 4.734 4.340 0.010 0.000 0.303 198 L C 0.036 176.853 176.870 -0.089 0.000 1.218 198 L CA -0.254 54.486 54.840 -0.166 0.000 1.059 198 L CB 0.664 42.541 42.059 -0.304 0.000 1.468 198 L HN -0.264 nan 8.230 nan 0.000 0.614 199 R N 0.674 121.166 120.500 -0.013 0.000 2.698 199 R HA 0.695 5.041 4.340 0.010 0.000 0.275 199 R C -1.212 175.076 176.300 -0.022 0.000 1.001 199 R CA -0.591 55.488 56.100 -0.035 0.000 0.896 199 R CB 2.948 33.247 30.300 -0.001 0.000 1.218 199 R HN -0.062 nan 8.270 nan 0.000 0.462 200 I N 1.894 122.388 120.570 -0.127 0.000 2.433 200 I HA 0.409 4.585 4.170 0.010 0.000 0.292 200 I C -0.671 175.343 176.117 -0.171 0.000 1.001 200 I CA -1.059 60.159 61.300 -0.138 0.000 1.119 200 I CB 1.957 39.775 38.000 -0.303 0.000 1.289 200 I HN 0.441 nan 8.210 nan 0.000 0.438 201 N N 4.914 123.548 118.700 -0.110 0.000 2.272 201 N HA 0.536 5.282 4.740 0.010 0.000 0.305 201 N C -1.298 174.058 175.510 -0.256 0.000 1.103 201 N CA -0.603 52.289 53.050 -0.263 0.000 0.791 201 N CB 3.001 41.247 38.487 -0.402 0.000 1.356 201 N HN 0.364 nan 8.380 nan 0.000 0.486 202 L N 1.570 122.620 121.223 -0.290 0.000 2.295 202 L HA 0.606 4.952 4.340 0.010 0.000 0.285 202 L C -1.485 175.178 176.870 -0.345 0.000 1.035 202 L CA -0.349 54.384 54.840 -0.177 0.000 0.806 202 L CB 0.599 42.687 42.059 0.048 0.000 1.214 202 L HN 0.481 nan 8.230 nan 0.000 0.426 203 W N 3.158 124.218 121.300 -0.399 0.000 2.799 203 W HA 0.498 5.165 4.660 0.011 0.000 0.349 203 W C -0.392 175.946 176.519 -0.302 0.000 1.100 203 W CA -0.474 56.632 57.345 -0.397 0.000 1.174 203 W CB 1.036 29.933 29.460 -0.938 0.000 1.427 203 W HN 0.342 nan 8.180 nan 0.000 0.547 204 H N 2.717 121.940 119.070 0.254 0.000 2.476 204 H HA 0.254 4.816 4.556 0.010 0.000 0.328 204 H C 1.027 176.598 175.328 0.405 0.000 1.073 204 H CA -0.295 55.904 56.048 0.251 0.000 1.229 204 H CB 1.654 31.535 29.762 0.198 0.000 1.432 204 H HN 0.343 nan 8.280 nan 0.000 0.477 205 L N 1.888 123.372 121.223 0.434 0.000 2.551 205 L HA -0.151 4.195 4.340 0.010 0.000 0.230 205 L C 1.229 178.388 176.870 0.482 0.000 1.163 205 L CA 1.398 56.529 54.840 0.485 0.000 0.826 205 L CB -0.037 42.194 42.059 0.288 0.000 0.943 205 L HN 0.595 nan 8.230 nan 0.000 0.452 206 E N -0.880 119.560 120.200 0.400 0.000 2.541 206 E HA 0.265 4.621 4.350 0.010 0.000 0.219 206 E C 0.264 176.984 176.600 0.201 0.000 0.922 206 E CA -0.081 56.462 56.400 0.237 0.000 1.095 206 E CB 0.986 30.776 29.700 0.152 0.000 1.112 206 E HN 0.351 nan 8.360 nan 0.000 0.516 207 I N 1.091 121.850 120.570 0.315 0.000 2.339 207 I HA 0.105 4.281 4.170 0.010 0.000 0.290 207 I C 0.924 177.262 176.117 0.370 0.000 0.994 207 I CA 0.023 61.471 61.300 0.246 0.000 1.191 207 I CB 1.819 39.945 38.000 0.210 0.000 1.343 207 I HN -0.139 nan 8.210 nan 0.000 0.458 208 T N 2.353 117.011 114.554 0.173 0.000 3.023 208 T HA 0.015 4.371 4.350 0.010 0.000 0.253 208 T C 1.099 175.945 174.700 0.245 0.000 1.038 208 T CA 0.256 62.433 62.100 0.128 0.000 0.962 208 T CB 0.023 68.733 68.868 -0.263 0.000 1.018 208 T HN 0.752 nan 8.240 nan 0.000 0.521 209 D N 0.260 120.766 120.400 0.177 0.000 2.369 209 D HA 0.102 4.748 4.640 0.010 0.000 0.211 209 D C 0.401 176.766 176.300 0.108 0.000 1.077 209 D CA -0.267 53.809 54.000 0.128 0.000 0.842 209 D CB 0.564 41.400 40.800 0.060 0.000 0.947 209 D HN 0.280 nan 8.370 nan 0.000 0.509 210 R N -0.368 120.207 120.500 0.126 0.000 2.698 210 R HA 0.568 4.914 4.340 0.010 0.000 0.275 210 R C -1.412 174.792 176.300 -0.159 0.000 1.001 210 R CA -0.642 55.456 56.100 -0.003 0.000 0.896 210 R CB 2.393 32.704 30.300 0.017 0.000 1.218 210 R HN -0.065 nan 8.270 nan 0.000 0.462 211 S N 1.772 117.242 115.700 -0.384 0.000 2.548 211 S HA 0.566 5.042 4.470 0.010 0.000 0.276 211 S C -1.781 172.583 174.600 -0.394 0.000 1.129 211 S CA -0.670 57.071 58.200 -0.764 0.000 0.931 211 S CB 0.814 63.039 63.200 -1.625 0.000 1.068 211 S HN 0.450 nan 8.310 nan 0.000 0.480 212 F N 5.461 125.172 119.950 -0.398 0.000 2.415 212 F HA 0.497 5.029 4.527 0.008 0.000 0.348 212 F C 0.191 175.842 175.800 -0.247 0.000 1.119 212 F CA -0.770 57.087 58.000 -0.238 0.000 1.069 212 F CB 0.958 39.883 39.000 -0.124 0.000 1.124 212 F HN 0.633 nan 8.300 nan 0.000 0.472 213 N N 7.219 125.276 118.700 -1.073 0.000 2.430 213 N HA 0.113 4.859 4.740 0.010 0.000 0.265 213 N C 0.669 175.716 175.510 -0.772 0.000 1.100 213 N CA -0.047 52.556 53.050 -0.746 0.000 0.961 213 N CB 0.828 38.980 38.487 -0.558 0.000 1.075 213 N HN 0.888 nan 8.380 nan 0.000 0.478 214 I N 0.586 120.985 120.570 -0.284 0.000 4.070 214 I HA 0.295 4.472 4.170 0.010 0.000 0.328 214 I C -0.631 175.499 176.117 0.022 0.000 1.298 214 I CA -0.112 61.194 61.300 0.009 0.000 1.173 214 I CB 0.518 38.587 38.000 0.114 0.000 1.051 214 I HN 0.029 nan 8.210 nan 0.000 0.409 215 V N 1.594 121.446 119.914 -0.103 0.000 2.891 215 V HA 0.464 4.590 4.120 0.010 0.000 0.304 215 V C -1.856 174.155 176.094 -0.137 0.000 1.171 215 V CA -0.452 61.796 62.300 -0.087 0.000 0.943 215 V CB 2.314 34.034 31.823 -0.172 0.000 1.037 215 V HN 0.204 nan 8.190 nan 0.000 0.427 216 D N 3.698 124.042 120.400 -0.094 0.000 2.616 216 D HA 0.403 5.049 4.640 0.010 0.000 0.238 216 D C -0.098 176.173 176.300 -0.049 0.000 1.354 216 D CA -0.318 53.633 54.000 -0.081 0.000 0.970 216 D CB 1.686 42.443 40.800 -0.072 0.000 1.369 216 D HN 0.611 nan 8.370 nan 0.000 0.585 217 I N 0.930 121.465 120.570 -0.058 0.000 3.762 217 I HA 0.378 4.555 4.170 0.010 0.000 0.333 217 I C 0.161 176.255 176.117 -0.037 0.000 1.566 217 I CA -0.747 60.539 61.300 -0.024 0.000 1.129 217 I CB 0.160 38.163 38.000 0.005 0.000 1.218 217 I HN -0.004 nan 8.210 nan 0.000 0.456 218 K N 4.798 125.172 120.400 -0.044 0.000 2.349 218 K HA 0.345 4.671 4.320 0.010 0.000 0.289 218 K C -1.999 174.592 176.600 -0.015 0.000 1.064 218 K CA -1.447 54.811 56.287 -0.048 0.000 0.947 218 K CB 0.607 33.102 32.500 -0.008 0.000 1.007 218 K HN 0.167 nan 8.250 nan 0.000 0.478 219 P HA -0.038 nan 4.420 nan 0.000 0.265 219 P C 0.206 177.512 177.300 0.010 0.000 1.193 219 P CA -0.012 63.088 63.100 -0.000 0.000 0.765 219 P CB 1.383 33.081 31.700 -0.003 0.000 0.823 220 A N 4.165 126.993 122.820 0.013 0.000 1.892 220 A HA -0.195 4.131 4.320 0.010 0.000 0.218 220 A C 1.084 178.680 177.584 0.020 0.000 1.188 220 A CA 1.660 53.707 52.037 0.017 0.000 0.631 220 A CB -0.972 18.036 19.000 0.014 0.000 0.822 220 A HN 0.794 nan 8.150 nan 0.000 0.447 221 N N -1.045 117.666 118.700 0.017 0.000 2.609 221 N HA 0.309 5.055 4.740 0.010 0.000 0.234 221 N C -0.039 175.482 175.510 0.018 0.000 1.001 221 N CA -0.513 52.547 53.050 0.018 0.000 0.926 221 N CB 0.985 39.481 38.487 0.015 0.000 1.130 221 N HN 0.063 nan 8.380 nan 0.000 0.510 222 M N 0.982 120.596 119.600 0.024 0.000 2.413 222 M HA -0.207 4.279 4.480 0.010 0.000 0.258 222 M C 1.687 177.996 176.300 0.015 0.000 1.081 222 M CA 1.444 56.757 55.300 0.022 0.000 1.047 222 M CB -0.415 32.211 32.600 0.042 0.000 1.390 222 M HN 0.744 nan 8.290 nan 0.000 0.438 223 E N -0.498 119.711 120.200 0.016 0.000 2.208 223 E HA -0.157 4.199 4.350 0.010 0.000 0.193 223 E C 0.972 177.580 176.600 0.014 0.000 0.988 223 E CA 0.786 57.195 56.400 0.015 0.000 0.828 223 E CB 0.030 29.739 29.700 0.015 0.000 0.763 223 E HN 0.594 nan 8.360 nan 0.000 0.478 224 E N 0.625 120.832 120.200 0.012 0.000 2.403 224 E HA -0.010 4.346 4.350 0.010 0.000 0.187 224 E C -0.268 176.337 176.600 0.009 0.000 1.073 224 E CA -0.408 56.000 56.400 0.013 0.000 0.888 224 E CB 0.152 29.860 29.700 0.013 0.000 1.035 224 E HN 0.126 nan 8.360 nan 0.000 0.471 225 L N 0.884 122.109 121.223 0.004 0.000 2.584 225 L HA -0.045 4.301 4.340 0.010 0.000 0.272 225 L C 0.931 177.804 176.870 0.005 0.000 1.195 225 L CA 1.209 56.044 54.840 -0.007 0.000 0.920 225 L CB 1.001 43.047 42.059 -0.022 0.000 1.173 225 L HN -0.153 nan 8.230 nan 0.000 0.489 226 T N 3.053 117.612 114.554 0.008 0.000 2.969 226 T HA 0.255 4.612 4.350 0.010 0.000 0.258 226 T C 0.142 174.859 174.700 0.028 0.000 0.962 226 T CA 0.218 62.333 62.100 0.023 0.000 0.903 226 T CB 0.053 68.938 68.868 0.027 0.000 1.177 226 T HN 0.742 nan 8.240 nan 0.000 0.511 227 E N 0.084 120.295 120.200 0.018 0.000 2.390 227 E HA 0.621 4.977 4.350 0.010 0.000 0.277 227 E C -2.097 174.510 176.600 0.010 0.000 0.939 227 E CA -0.716 55.701 56.400 0.029 0.000 0.769 227 E CB 2.664 32.392 29.700 0.046 0.000 1.251 227 E HN 0.033 nan 8.360 nan 0.000 0.450 228 V N 4.271 124.200 119.914 0.025 0.000 2.808 228 V HA 0.393 4.519 4.120 0.010 0.000 0.308 228 V C -0.277 175.843 176.094 0.044 0.000 1.099 228 V CA -0.664 61.636 62.300 -0.000 0.000 0.920 228 V CB 1.916 33.724 31.823 -0.024 0.000 1.014 228 V HN 0.666 nan 8.190 nan 0.000 0.425 229 I N 3.770 124.359 120.570 0.033 0.000 2.754 229 I HA 0.135 4.311 4.170 0.010 0.000 0.285 229 I C 1.265 177.423 176.117 0.068 0.000 1.166 229 I CA 0.729 62.080 61.300 0.085 0.000 1.417 229 I CB 1.191 39.195 38.000 0.007 0.000 1.382 229 I HN 0.713 nan 8.210 nan 0.000 0.588 230 T N 3.299 117.911 114.554 0.096 0.000 2.980 230 T HA 0.493 4.849 4.350 0.010 0.000 0.252 230 T C -0.138 174.603 174.700 0.069 0.000 0.962 230 T CA 0.381 62.528 62.100 0.077 0.000 0.932 230 T CB 0.347 69.265 68.868 0.084 0.000 1.188 230 T HN 0.782 nan 8.240 nan 0.000 0.500 231 A N 0.310 123.177 122.820 0.079 0.000 2.566 231 A HA 0.880 5.206 4.320 0.010 0.000 0.290 231 A C -1.745 175.889 177.584 0.084 0.000 1.071 231 A CA -0.155 51.918 52.037 0.060 0.000 0.658 231 A CB 0.853 19.880 19.000 0.045 0.000 1.285 231 A HN 0.848 nan 8.150 nan 0.000 0.427 232 A N 0.128 122.984 122.820 0.060 0.000 2.565 232 A HA 0.746 5.072 4.320 0.010 0.000 0.298 232 A C -1.067 176.552 177.584 0.058 0.000 1.062 232 A CA 0.270 52.359 52.037 0.087 0.000 0.723 232 A CB 1.189 20.219 19.000 0.050 0.000 1.282 232 A HN 1.219 nan 8.150 nan 0.000 0.400 233 E N 1.087 121.362 120.200 0.126 0.000 2.390 233 E HA 0.673 5.029 4.350 0.010 0.000 0.277 233 E C -1.590 175.264 176.600 0.423 0.000 0.939 233 E CA -0.576 55.949 56.400 0.208 0.000 0.769 233 E CB 1.458 31.297 29.700 0.232 0.000 1.251 233 E HN 0.460 nan 8.360 nan 0.000 0.450 234 F N 1.619 121.787 119.950 0.363 0.000 2.370 234 F HA 0.233 4.765 4.527 0.009 0.000 0.319 234 F C 0.817 176.741 175.800 0.208 0.000 1.129 234 F CA -0.472 57.736 58.000 0.345 0.000 1.109 234 F CB 0.786 39.919 39.000 0.222 0.000 1.262 234 F HN 0.450 nan 8.300 nan 0.000 0.534 235 H N 4.712 123.872 119.070 0.151 0.000 2.707 235 H HA 0.120 4.682 4.556 0.011 0.000 0.359 235 H C -1.694 173.488 175.328 -0.242 0.000 1.113 235 H CA -1.378 54.335 56.048 -0.558 0.000 1.422 235 H CB 1.606 31.066 29.762 -0.502 0.000 1.443 235 H HN 0.236 nan 8.280 nan 0.000 0.591 236 P HA -0.076 nan 4.420 nan 0.000 0.221 236 P C -0.046 177.272 177.300 0.031 0.000 1.150 236 P CA 1.360 64.339 63.100 -0.200 0.000 0.800 236 P CB 0.745 32.280 31.700 -0.276 0.000 0.787 237 N N -1.692 117.183 118.700 0.292 0.000 2.474 237 N HA 0.036 4.782 4.740 0.010 0.000 0.224 237 N C 0.045 175.607 175.510 0.088 0.000 1.092 237 N CA -0.037 53.127 53.050 0.189 0.000 0.844 237 N CB 0.025 38.597 38.487 0.143 0.000 1.381 237 N HN -0.175 nan 8.380 nan 0.000 0.458 238 S N 1.525 117.239 115.700 0.024 0.000 2.423 238 S HA 0.037 4.513 4.470 0.010 0.000 0.302 238 S C 1.571 176.118 174.600 -0.088 0.000 1.143 238 S CA -0.479 57.614 58.200 -0.178 0.000 1.080 238 S CB -0.017 62.909 63.200 -0.456 0.000 1.081 238 S HN 0.525 nan 8.310 nan 0.000 0.522 239 C N 2.884 122.127 119.300 -0.094 0.000 2.397 239 C HA -0.131 4.335 4.460 0.010 0.000 0.286 239 C C 1.731 176.628 174.990 -0.155 0.000 1.308 239 C CA 0.983 59.914 59.018 -0.145 0.000 1.805 239 C CB -1.282 26.399 27.740 -0.099 0.000 1.952 239 C HN 0.899 nan 8.230 nan 0.000 0.518 240 N N -0.285 118.383 118.700 -0.053 0.000 2.187 240 N HA 0.076 4.822 4.740 0.010 0.000 0.212 240 N C -0.438 175.163 175.510 0.151 0.000 1.152 240 N CA 0.159 53.238 53.050 0.047 0.000 0.872 240 N CB -0.106 38.396 38.487 0.024 0.000 1.025 240 N HN 0.528 nan 8.380 nan 0.000 0.514 241 T N 1.466 116.120 114.554 0.166 0.000 2.829 241 T HA 0.632 4.988 4.350 0.010 0.000 0.280 241 T C -0.768 174.283 174.700 0.585 0.000 0.999 241 T CA -0.554 61.683 62.100 0.229 0.000 0.983 241 T CB 1.134 70.047 68.868 0.076 0.000 0.968 241 T HN 0.273 nan 8.240 nan 0.000 0.446 242 F N 0.428 120.657 119.950 0.466 0.000 2.668 242 F HA 0.822 5.356 4.527 0.011 0.000 0.309 242 F C -1.268 174.739 175.800 0.346 0.000 1.117 242 F CA -1.572 56.713 58.000 0.476 0.000 0.951 242 F CB 0.889 40.046 39.000 0.261 0.000 1.323 242 F HN 0.520 nan 8.300 nan 0.000 0.451 243 V N 0.509 120.711 119.914 0.479 0.000 2.962 243 V HA 0.895 5.021 4.120 0.010 0.000 0.313 243 V C -1.824 174.425 176.094 0.259 0.000 1.099 243 V CA -1.104 61.289 62.300 0.155 0.000 0.971 243 V CB 1.630 33.335 31.823 -0.197 0.000 1.028 243 V HN 1.406 nan 8.190 nan 0.000 0.430 244 Y N 1.019 121.347 120.300 0.047 0.000 2.504 244 Y HA 0.905 5.460 4.550 0.009 0.000 0.344 244 Y C -0.249 175.630 175.900 -0.036 0.000 1.023 244 Y CA -0.571 57.548 58.100 0.031 0.000 1.020 244 Y CB 1.481 39.999 38.460 0.097 0.000 1.282 244 Y HN 0.929 nan 8.280 nan 0.000 0.454 245 S N 1.587 117.331 115.700 0.073 0.000 2.651 245 S HA 0.870 5.346 4.470 0.010 0.000 0.291 245 S C -0.365 174.288 174.600 0.088 0.000 1.141 245 S CA -0.324 57.864 58.200 -0.020 0.000 1.027 245 S CB 1.524 64.703 63.200 -0.036 0.000 1.043 245 S HN 1.181 nan 8.310 nan 0.000 0.530 246 S N -0.068 115.660 115.700 0.047 0.000 2.671 246 S HA 0.519 4.995 4.470 0.010 0.000 0.299 246 S C 0.908 175.551 174.600 0.071 0.000 1.116 246 S CA -0.198 58.053 58.200 0.084 0.000 0.912 246 S CB 1.078 64.327 63.200 0.082 0.000 1.130 246 S HN 0.923 nan 8.310 nan 0.000 0.501 247 S N 0.641 116.387 115.700 0.077 0.000 2.419 247 S HA -0.034 4.442 4.470 0.010 0.000 0.233 247 S C 1.379 176.025 174.600 0.078 0.000 1.016 247 S CA 0.515 58.767 58.200 0.085 0.000 0.974 247 S CB -0.527 62.723 63.200 0.083 0.000 0.786 247 S HN 0.677 nan 8.310 nan 0.000 0.492 248 K N 1.136 121.576 120.400 0.065 0.000 2.504 248 K HA 0.083 4.409 4.320 0.010 0.000 0.195 248 K C 1.046 177.680 176.600 0.057 0.000 1.036 248 K CA 0.582 56.904 56.287 0.058 0.000 0.984 248 K CB -0.501 32.029 32.500 0.050 0.000 0.788 248 K HN 0.619 nan 8.250 nan 0.000 0.488 249 G N 2.361 111.194 108.800 0.055 0.000 2.248 249 G HA2 -0.212 3.754 3.960 0.010 0.000 0.252 249 G HA3 -0.212 3.754 3.960 0.010 0.000 0.252 249 G C -0.074 174.845 174.900 0.032 0.000 1.085 249 G CA 0.516 45.653 45.100 0.061 0.000 0.845 249 G HN 0.311 nan 8.290 nan 0.000 0.494 250 T N -2.018 112.520 114.554 -0.027 0.000 3.031 250 T HA 0.665 5.021 4.350 0.010 0.000 0.305 250 T C -0.171 174.408 174.700 -0.202 0.000 0.985 250 T CA -0.865 61.181 62.100 -0.091 0.000 1.008 250 T CB 1.657 70.494 68.868 -0.051 0.000 1.005 250 T HN 0.642 nan 8.240 nan 0.000 0.444 251 I N 2.464 122.841 120.570 -0.322 0.000 2.519 251 I HA 0.553 4.729 4.170 0.010 0.000 0.287 251 I C 0.678 176.585 176.117 -0.350 0.000 1.047 251 I CA -0.564 60.483 61.300 -0.421 0.000 1.381 251 I CB 0.813 38.409 38.000 -0.673 0.000 1.417 251 I HN 0.680 nan 8.210 nan 0.000 0.540 252 R N 5.849 126.059 120.500 -0.483 0.000 2.483 252 R HA 0.552 4.898 4.340 0.010 0.000 0.303 252 R C -1.684 174.440 176.300 -0.294 0.000 0.987 252 R CA -0.720 55.142 56.100 -0.397 0.000 0.881 252 R CB 1.110 31.004 30.300 -0.675 0.000 1.177 252 R HN 0.738 nan 8.270 nan 0.000 0.451 253 L N 5.357 126.514 121.223 -0.109 0.000 2.265 253 L HA 0.434 4.780 4.340 0.010 0.000 0.288 253 L C -1.076 175.718 176.870 -0.126 0.000 1.058 253 L CA -0.356 54.437 54.840 -0.079 0.000 0.809 253 L CB 0.816 42.918 42.059 0.072 0.000 1.179 253 L HN 0.769 nan 8.230 nan 0.000 0.429 254 C N 3.240 122.332 119.300 -0.347 0.000 2.411 254 C HA 0.416 4.882 4.460 0.010 0.000 0.330 254 C C -0.258 174.542 174.990 -0.317 0.000 1.224 254 C CA -0.900 57.849 59.018 -0.448 0.000 1.770 254 C CB 1.261 28.439 27.740 -0.936 0.000 2.297 254 C HN 0.632 nan 8.230 nan 0.000 0.507 255 D N 2.321 122.673 120.400 -0.081 0.000 2.460 255 D HA 0.302 4.949 4.640 0.010 0.000 0.232 255 D C 0.692 177.043 176.300 0.086 0.000 1.079 255 D CA -0.220 53.797 54.000 0.029 0.000 0.864 255 D CB 0.997 41.856 40.800 0.100 0.000 1.048 255 D HN 0.530 nan 8.370 nan 0.000 0.523 256 M N 2.048 121.737 119.600 0.149 0.000 2.460 256 M HA -0.065 4.422 4.480 0.010 0.000 0.263 256 M C 1.806 178.171 176.300 0.108 0.000 1.071 256 M CA 0.923 56.344 55.300 0.200 0.000 1.096 256 M CB 0.265 33.034 32.600 0.281 0.000 1.408 256 M HN 0.204 nan 8.290 nan 0.000 0.463 257 R N 0.252 120.790 120.500 0.064 0.000 2.075 257 R HA 0.029 4.375 4.340 0.010 0.000 0.226 257 R C 2.429 178.738 176.300 0.014 0.000 1.114 257 R CA 1.239 57.352 56.100 0.023 0.000 0.972 257 R CB -0.455 29.843 30.300 -0.004 0.000 0.869 257 R HN 0.339 nan 8.270 nan 0.000 0.437 258 A N 0.856 123.688 122.820 0.020 0.000 2.042 258 A HA -0.149 4.177 4.320 0.010 0.000 0.222 258 A C 0.792 178.399 177.584 0.037 0.000 1.167 258 A CA 1.808 53.853 52.037 0.013 0.000 0.649 258 A CB -0.210 18.827 19.000 0.062 0.000 0.809 258 A HN 0.463 nan 8.150 nan 0.000 0.457 259 S N -5.232 110.506 115.700 0.062 0.000 2.578 259 S HA 0.605 5.081 4.470 0.010 0.000 0.272 259 S C 0.441 175.093 174.600 0.086 0.000 1.145 259 S CA -0.020 58.221 58.200 0.069 0.000 0.835 259 S CB 0.990 64.240 63.200 0.083 0.000 1.104 259 S HN 1.166 nan 8.310 nan 0.000 0.458 260 A N 0.652 123.518 122.820 0.076 0.000 1.933 260 A HA 0.155 4.481 4.320 0.010 0.000 0.218 260 A C 1.777 179.477 177.584 0.193 0.000 1.175 260 A CA 1.314 53.396 52.037 0.074 0.000 0.628 260 A CB -0.950 18.081 19.000 0.051 0.000 0.814 260 A HN 0.801 nan 8.150 nan 0.000 0.444 261 L N -1.897 119.447 121.223 0.203 0.000 2.270 261 L HA 0.019 4.365 4.340 0.010 0.000 0.210 261 L C 0.348 177.363 176.870 0.240 0.000 1.104 261 L CA -0.009 54.975 54.840 0.239 0.000 0.804 261 L CB -0.437 41.717 42.059 0.158 0.000 0.937 261 L HN 0.452 nan 8.230 nan 0.000 0.450 262 C N 2.417 121.845 119.300 0.213 0.000 4.210 262 C HA -0.089 4.377 4.460 0.010 0.000 0.315 262 C C 0.847 175.953 174.990 0.194 0.000 1.159 262 C CA 0.391 59.545 59.018 0.227 0.000 2.254 262 C CB -2.130 25.832 27.740 0.370 0.000 1.321 262 C HN 0.787 nan 8.230 nan 0.000 0.647 263 D N -1.449 119.038 120.400 0.145 0.000 2.345 263 D HA 0.056 4.702 4.640 0.010 0.000 0.290 263 D C 0.572 176.932 176.300 0.101 0.000 1.107 263 D CA -0.216 53.859 54.000 0.125 0.000 0.836 263 D CB 0.026 40.893 40.800 0.112 0.000 1.406 263 D HN 0.706 nan 8.370 nan 0.000 0.532 264 R N 0.461 121.024 120.500 0.106 0.000 2.528 264 R HA 0.156 4.502 4.340 0.010 0.000 0.271 264 R C -0.176 176.221 176.300 0.161 0.000 1.056 264 R CA -0.186 55.981 56.100 0.112 0.000 1.117 264 R CB 0.216 30.578 30.300 0.102 0.000 1.085 264 R HN -0.017 nan 8.270 nan 0.000 0.530 265 H N -0.628 118.456 119.070 0.023 0.000 2.741 265 H HA -0.182 4.377 4.556 0.006 0.000 0.305 265 H C -1.051 174.285 175.328 0.013 0.000 1.169 265 H CA 1.102 57.159 56.048 0.015 0.000 1.144 265 H CB -1.060 28.710 29.762 0.013 0.000 1.397 265 H HN 0.410 nan 8.280 nan 0.000 0.409 266 S N 0.590 116.290 115.700 -0.000 0.000 2.489 266 S HA 0.392 4.868 4.470 0.010 0.000 0.277 266 S C 0.034 174.598 174.600 -0.060 0.000 1.230 266 S CA -0.755 57.435 58.200 -0.016 0.000 1.053 266 S CB 0.514 63.727 63.200 0.021 0.000 0.955 266 S HN 0.398 nan 8.310 nan 0.000 0.488 267 K N 4.116 124.495 120.400 -0.034 0.000 2.334 267 K HA 0.330 4.656 4.320 0.010 0.000 0.265 267 K C -0.912 175.723 176.600 0.059 0.000 1.039 267 K CA -0.765 55.509 56.287 -0.021 0.000 0.920 267 K CB 1.091 33.614 32.500 0.037 0.000 1.160 267 K HN 0.446 nan 8.250 nan 0.000 0.451 268 L N 3.972 125.178 121.223 -0.028 0.000 2.319 268 L HA 0.340 4.686 4.340 0.010 0.000 0.280 268 L C -1.151 175.693 176.870 -0.045 0.000 1.099 268 L CA -0.025 54.813 54.840 -0.003 0.000 0.828 268 L CB -0.065 41.969 42.059 -0.041 0.000 1.150 268 L HN 0.350 nan 8.230 nan 0.000 0.442 269 F N 4.798 124.627 119.950 -0.203 0.000 2.334 269 F HA 0.518 5.051 4.527 0.011 0.000 0.367 269 F C 0.601 176.289 175.800 -0.187 0.000 1.115 269 F CA -0.299 57.564 58.000 -0.229 0.000 1.116 269 F CB 0.607 39.243 39.000 -0.608 0.000 1.230 269 F HN 0.568 nan 8.300 nan 0.000 0.484 270 E N 1.269 121.565 120.200 0.159 0.000 2.423 270 E HA 0.449 4.805 4.350 0.010 0.000 0.269 270 E C -1.325 175.478 176.600 0.338 0.000 0.948 270 E CA -1.042 55.488 56.400 0.216 0.000 0.802 270 E CB 2.717 32.475 29.700 0.096 0.000 1.339 270 E HN 0.498 nan 8.360 nan 0.000 0.445 271 E N 1.047 121.400 120.200 0.255 0.000 2.272 271 E HA 0.361 4.717 4.350 0.010 0.000 0.269 271 E C -2.319 174.336 176.600 0.092 0.000 0.877 271 E CA -1.914 54.586 56.400 0.166 0.000 0.755 271 E CB 1.543 31.335 29.700 0.153 0.000 1.192 271 E HN 0.260 nan 8.360 nan 0.000 0.422 279 S N 0.068 115.782 115.700 0.024 0.000 2.573 279 S HA 0.079 4.555 4.470 0.010 0.000 0.277 279 S C 1.131 175.748 174.600 0.028 0.000 1.346 279 S CA 0.272 58.484 58.200 0.019 0.000 1.034 279 S CB 0.065 63.284 63.200 0.032 0.000 0.879 279 S HN 0.420 nan 8.310 nan 0.000 0.528 280 F N 4.813 124.658 119.950 -0.175 0.000 2.134 280 F HA -0.002 4.531 4.527 0.010 0.000 0.299 280 F C 1.256 177.003 175.800 -0.087 0.000 1.097 280 F CA 1.468 59.353 58.000 -0.191 0.000 1.264 280 F CB -0.603 38.173 39.000 -0.373 0.000 1.001 280 F HN 0.643 nan 8.300 nan 0.000 0.479 281 F N 1.080 120.782 119.950 -0.414 0.000 2.134 281 F HA -0.127 4.405 4.527 0.010 0.000 0.299 281 F C 2.786 178.392 175.800 -0.323 0.000 1.097 281 F CA 1.194 58.870 58.000 -0.539 0.000 1.264 281 F CB -1.641 37.192 39.000 -0.278 0.000 1.001 281 F HN -0.024 nan 8.300 nan 0.000 0.479 282 S N 0.090 115.806 115.700 0.026 0.000 2.390 282 S HA -0.297 4.179 4.470 0.010 0.000 0.234 282 S C 1.947 176.539 174.600 -0.014 0.000 1.063 282 S CA 1.956 60.166 58.200 0.017 0.000 1.108 282 S CB -0.537 62.679 63.200 0.027 0.000 0.975 282 S HN 0.497 nan 8.310 nan 0.000 0.442 283 E N 0.418 120.591 120.200 -0.044 0.000 2.058 283 E HA -0.145 4.211 4.350 0.010 0.000 0.194 283 E C 2.120 178.694 176.600 -0.044 0.000 0.997 283 E CA 1.255 57.638 56.400 -0.029 0.000 0.801 283 E CB -0.362 29.329 29.700 -0.015 0.000 0.746 283 E HN 0.508 nan 8.360 nan 0.000 0.450 284 I N 1.481 121.962 120.570 -0.148 0.000 2.179 284 I HA -0.232 3.944 4.170 0.010 0.000 0.242 284 I C 2.445 178.508 176.117 -0.090 0.000 1.088 284 I CA 1.100 62.321 61.300 -0.132 0.000 1.357 284 I CB -0.285 37.542 38.000 -0.288 0.000 1.051 284 I HN 0.162 nan 8.210 nan 0.000 0.409 285 I N -1.665 118.847 120.570 -0.097 0.000 3.735 285 I HA 0.038 4.214 4.170 0.010 0.000 0.310 285 I C 1.915 178.078 176.117 0.078 0.000 1.270 285 I CA 0.478 61.778 61.300 -0.001 0.000 1.207 285 I CB -0.357 37.641 38.000 -0.003 0.000 1.013 285 I HN 0.101 nan 8.210 nan 0.000 0.452 286 S N -0.532 115.202 115.700 0.056 0.000 2.556 286 S HA 0.113 4.589 4.470 0.010 0.000 0.216 286 S C 0.970 175.627 174.600 0.095 0.000 0.970 286 S CA -0.317 57.930 58.200 0.078 0.000 0.912 286 S CB -0.218 63.020 63.200 0.062 0.000 0.790 286 S HN 0.426 nan 8.310 nan 0.000 0.504 287 S N 1.408 117.170 115.700 0.103 0.000 2.528 287 S HA 0.448 4.924 4.470 0.010 0.000 0.277 287 S C -0.129 174.548 174.600 0.128 0.000 1.297 287 S CA -0.702 57.568 58.200 0.116 0.000 1.052 287 S CB -0.137 63.146 63.200 0.138 0.000 0.917 287 S HN 0.435 nan 8.310 nan 0.000 0.492 288 I N 4.737 125.370 120.570 0.104 0.000 2.371 288 I HA 0.139 4.315 4.170 0.010 0.000 0.290 288 I C 1.364 177.541 176.117 0.101 0.000 1.028 288 I CA -0.280 61.077 61.300 0.094 0.000 1.345 288 I CB 1.656 39.685 38.000 0.049 0.000 1.407 288 I HN 0.863 nan 8.210 nan 0.000 0.501 289 S N 2.836 118.606 115.700 0.115 0.000 2.441 289 S HA 0.090 4.566 4.470 0.010 0.000 0.224 289 S C 0.323 174.976 174.600 0.089 0.000 1.043 289 S CA 0.008 58.279 58.200 0.118 0.000 0.948 289 S CB 0.207 63.500 63.200 0.155 0.000 0.810 289 S HN 0.685 nan 8.310 nan 0.000 0.504 290 D N -0.230 120.214 120.400 0.074 0.000 2.581 290 D HA 0.651 5.297 4.640 0.010 0.000 0.232 290 D C -1.696 174.617 176.300 0.023 0.000 1.143 290 D CA -0.624 53.409 54.000 0.055 0.000 0.881 290 D CB 2.499 43.340 40.800 0.069 0.000 1.500 290 D HN 0.042 nan 8.370 nan 0.000 0.458 291 V N 2.501 122.418 119.914 0.004 0.000 2.733 291 V HA 0.545 4.671 4.120 0.010 0.000 0.306 291 V C -0.804 175.277 176.094 -0.022 0.000 1.084 291 V CA -0.831 61.436 62.300 -0.055 0.000 0.905 291 V CB 2.062 33.802 31.823 -0.139 0.000 1.010 291 V HN 0.425 nan 8.190 nan 0.000 0.424 292 K N 3.849 124.269 120.400 0.033 0.000 2.615 292 K HA 0.506 4.832 4.320 0.010 0.000 0.249 292 K C -1.179 175.598 176.600 0.294 0.000 0.977 292 K CA -0.462 55.933 56.287 0.178 0.000 0.833 292 K CB 2.327 35.023 32.500 0.326 0.000 1.208 292 K HN 0.460 nan 8.250 nan 0.000 0.443 293 F N 1.809 121.821 119.950 0.103 0.000 2.563 293 F HA -0.018 4.514 4.527 0.009 0.000 0.363 293 F C 1.729 177.302 175.800 -0.378 0.000 1.123 293 F CA 0.502 58.457 58.000 -0.075 0.000 1.307 293 F CB 0.529 39.404 39.000 -0.210 0.000 1.115 293 F HN 0.442 nan 8.300 nan 0.000 0.592 294 S N 1.696 117.098 115.700 -0.497 0.000 2.584 294 S HA 0.052 4.528 4.470 0.010 0.000 0.270 294 S C 0.966 175.162 174.600 -0.673 0.000 1.346 294 S CA -0.445 56.873 58.200 -1.469 0.000 1.018 294 S CB 0.448 62.905 63.200 -1.238 0.000 0.899 294 S HN 0.689 nan 8.310 nan 0.000 0.542 295 H N 1.413 120.143 119.070 -0.566 0.000 2.352 295 H HA -0.083 4.479 4.556 0.010 0.000 0.299 295 H C 2.511 177.718 175.328 -0.202 0.000 1.097 295 H CA 2.473 58.358 56.048 -0.271 0.000 1.311 295 H CB -0.399 29.251 29.762 -0.186 0.000 1.377 295 H HN 0.822 nan 8.280 nan 0.000 0.504 296 S N -0.655 115.011 115.700 -0.057 0.000 2.469 296 S HA -0.070 4.406 4.470 0.010 0.000 0.238 296 S C 2.077 176.660 174.600 -0.027 0.000 0.998 296 S CA 0.764 58.955 58.200 -0.015 0.000 0.957 296 S CB -0.562 62.657 63.200 0.031 0.000 0.764 296 S HN 0.757 nan 8.310 nan 0.000 0.514 297 G N 1.202 109.930 108.800 -0.120 0.000 2.155 297 G HA2 -0.349 3.617 3.960 0.010 0.000 0.257 297 G HA3 -0.349 3.617 3.960 0.010 0.000 0.257 297 G C 0.829 175.793 174.900 0.106 0.000 0.983 297 G CA 0.557 45.551 45.100 -0.176 0.000 0.676 297 G HN 0.573 nan 8.290 nan 0.000 0.528 298 R N -0.876 119.656 120.500 0.053 0.000 2.223 298 R HA 0.413 4.760 4.340 0.010 0.000 0.198 298 R C 0.492 176.712 176.300 -0.132 0.000 0.984 298 R CA 0.728 56.793 56.100 -0.059 0.000 1.018 298 R CB 0.035 30.211 30.300 -0.207 0.000 0.945 298 R HN 0.510 nan 8.270 nan 0.000 0.479 299 Y N -0.847 119.512 120.300 0.098 0.000 2.693 299 Y HA 0.506 5.063 4.550 0.011 0.000 0.331 299 Y C -0.158 175.874 175.900 0.219 0.000 1.092 299 Y CA -1.467 56.751 58.100 0.196 0.000 1.131 299 Y CB 1.263 39.867 38.460 0.240 0.000 1.318 299 Y HN -0.139 nan 8.280 nan 0.000 0.510 300 M N 1.371 121.290 119.600 0.531 0.000 2.284 300 M HA 0.525 5.012 4.480 0.010 0.000 0.281 300 M C -1.866 174.745 176.300 0.518 0.000 1.083 300 M CA -0.630 54.893 55.300 0.371 0.000 0.965 300 M CB 2.418 34.904 32.600 -0.190 0.000 1.717 300 M HN 0.763 nan 8.290 nan 0.000 0.479 301 M N 2.545 122.508 119.600 0.606 0.000 2.250 301 M HA 0.536 5.022 4.480 0.010 0.000 0.344 301 M C -1.061 175.318 176.300 0.132 0.000 1.150 301 M CA 0.553 55.987 55.300 0.224 0.000 1.147 301 M CB 1.589 34.008 32.600 -0.301 0.000 1.498 301 M HN 0.939 nan 8.290 nan 0.000 0.461 302 T N 2.816 117.463 114.554 0.155 0.000 2.906 302 T HA 0.679 5.035 4.350 0.010 0.000 0.295 302 T C -1.601 173.146 174.700 0.079 0.000 1.061 302 T CA -0.703 61.470 62.100 0.121 0.000 1.000 302 T CB 1.404 70.419 68.868 0.246 0.000 1.103 302 T HN 0.723 nan 8.240 nan 0.000 0.486 303 R N 2.346 122.881 120.500 0.059 0.000 2.538 303 R HA 0.599 4.945 4.340 0.010 0.000 0.292 303 R C -1.444 174.905 176.300 0.080 0.000 1.008 303 R CA -0.602 55.522 56.100 0.040 0.000 0.896 303 R CB 0.919 31.232 30.300 0.021 0.000 1.187 303 R HN 0.804 nan 8.270 nan 0.000 0.440 304 D N 1.500 121.948 120.400 0.080 0.000 2.654 304 D HA 0.126 4.772 4.640 0.010 0.000 0.255 304 D C 0.473 176.863 176.300 0.149 0.000 1.101 304 D CA -0.690 53.391 54.000 0.135 0.000 1.116 304 D CB 0.072 40.954 40.800 0.137 0.000 1.348 304 D HN 0.360 nan 8.370 nan 0.000 0.609 305 Y N -0.382 119.978 120.300 0.101 0.000 2.069 305 Y HA -0.143 4.413 4.550 0.010 0.000 0.278 305 Y C 1.625 177.619 175.900 0.157 0.000 1.175 305 Y CA 1.890 60.075 58.100 0.142 0.000 1.134 305 Y CB -0.095 38.426 38.460 0.102 0.000 0.965 305 Y HN 0.337 nan 8.280 nan 0.000 0.498 306 L N -0.956 120.398 121.223 0.217 0.000 2.554 306 L HA 0.164 4.510 4.340 0.010 0.000 0.225 306 L C 0.405 177.245 176.870 -0.049 0.000 1.104 306 L CA 0.329 55.251 54.840 0.137 0.000 0.866 306 L CB 0.003 42.169 42.059 0.180 0.000 1.047 306 L HN 0.132 nan 8.230 nan 0.000 0.468 307 S N -1.572 114.094 115.700 -0.057 0.000 2.588 307 S HA 0.667 5.143 4.470 0.010 0.000 0.275 307 S C -0.861 173.673 174.600 -0.111 0.000 1.130 307 S CA -0.741 57.395 58.200 -0.107 0.000 0.855 307 S CB 2.486 65.646 63.200 -0.067 0.000 1.116 307 S HN -0.219 nan 8.310 nan 0.000 0.472 308 V N 2.018 121.826 119.914 -0.176 0.000 2.459 308 V HA 0.730 4.857 4.120 0.010 0.000 0.295 308 V C -0.530 175.499 176.094 -0.109 0.000 1.029 308 V CA -0.548 61.646 62.300 -0.175 0.000 0.874 308 V CB 1.407 33.028 31.823 -0.337 0.000 0.985 308 V HN 1.054 nan 8.190 nan 0.000 0.438 309 K N 3.954 124.341 120.400 -0.022 0.000 2.581 309 K HA 0.682 5.008 4.320 0.010 0.000 0.249 309 K C -1.601 175.013 176.600 0.024 0.000 0.966 309 K CA -0.721 55.546 56.287 -0.033 0.000 0.811 309 K CB 1.963 34.407 32.500 -0.093 0.000 1.223 309 K HN 0.289 nan 8.250 nan 0.000 0.438 310 V N 2.868 122.779 119.914 -0.005 0.000 2.614 310 V HA 0.282 4.408 4.120 0.010 0.000 0.291 310 V C -0.733 175.416 176.094 0.092 0.000 1.049 310 V CA -0.089 62.302 62.300 0.151 0.000 1.038 310 V CB -0.272 31.644 31.823 0.155 0.000 0.980 310 V HN 0.669 nan 8.190 nan 0.000 0.481 311 W N 1.797 123.262 121.300 0.276 0.000 2.736 311 W HA 0.468 5.134 4.660 0.010 0.000 0.335 311 W C -0.202 176.562 176.519 0.408 0.000 1.059 311 W CA -0.785 56.742 57.345 0.303 0.000 1.226 311 W CB 0.940 30.547 29.460 0.244 0.000 1.416 311 W HN 0.492 nan 8.180 nan 0.000 0.505 312 D N 2.606 123.355 120.400 0.582 0.000 2.249 312 D HA 0.149 4.795 4.640 0.010 0.000 0.246 312 D C 0.841 177.397 176.300 0.427 0.000 1.114 312 D CA -0.172 54.050 54.000 0.371 0.000 0.854 312 D CB 1.484 42.426 40.800 0.235 0.000 1.132 312 D HN 0.498 nan 8.370 nan 0.000 0.461 313 L N 3.419 124.826 121.223 0.307 0.000 2.450 313 L HA -0.144 4.202 4.340 0.010 0.000 0.224 313 L C 1.719 178.800 176.870 0.352 0.000 1.149 313 L CA 0.449 55.537 54.840 0.413 0.000 0.816 313 L CB -0.341 41.882 42.059 0.274 0.000 0.932 313 L HN 0.383 nan 8.230 nan 0.000 0.449 314 N N -0.252 118.565 118.700 0.195 0.000 2.336 314 N HA 0.001 4.747 4.740 0.010 0.000 0.177 314 N C 0.839 176.382 175.510 0.054 0.000 1.018 314 N CA 0.644 53.751 53.050 0.096 0.000 0.878 314 N CB 0.253 38.769 38.487 0.048 0.000 0.997 314 N HN 0.275 nan 8.380 nan 0.000 0.433 315 M N 2.494 122.154 119.600 0.100 0.000 2.061 315 M HA 0.065 4.551 4.480 0.010 0.000 0.346 315 M C 0.121 176.419 176.300 -0.003 0.000 1.112 315 M CA -0.154 55.171 55.300 0.042 0.000 1.021 315 M CB 0.724 33.371 32.600 0.079 0.000 1.530 315 M HN 0.038 nan 8.290 nan 0.000 0.437 316 E N 3.698 123.735 120.200 -0.271 0.000 2.569 316 E HA 0.068 4.424 4.350 0.010 0.000 0.205 316 E C -0.347 176.159 176.600 -0.157 0.000 1.006 316 E CA -0.153 55.896 56.400 -0.584 0.000 0.985 316 E CB -0.003 28.940 29.700 -1.262 0.000 1.060 316 E HN 0.790 nan 8.360 nan 0.000 0.460 317 N N 1.191 119.884 118.700 -0.013 0.000 2.294 317 N HA 0.113 4.859 4.740 0.010 0.000 0.186 317 N C 0.224 175.779 175.510 0.074 0.000 1.107 317 N CA -0.209 52.856 53.050 0.025 0.000 0.884 317 N CB 0.697 39.176 38.487 -0.014 0.000 1.030 317 N HN 0.005 nan 8.380 nan 0.000 0.482 318 R N 0.058 120.597 120.500 0.064 0.000 2.687 318 R HA 0.313 4.660 4.340 0.010 0.000 0.265 318 R C -2.965 173.136 176.300 -0.330 0.000 1.048 318 R CA -1.051 54.982 56.100 -0.110 0.000 0.884 318 R CB 2.529 32.767 30.300 -0.102 0.000 1.258 318 R HN -0.001 nan 8.270 nan 0.000 0.469 319 P HA 0.072 nan 4.420 nan 0.000 0.273 319 P C 0.141 177.224 177.300 -0.361 0.000 1.250 319 P CA -0.274 62.270 63.100 -0.927 0.000 0.793 319 P CB 0.965 31.901 31.700 -1.273 0.000 1.011 320 V N -0.101 119.690 119.914 -0.204 0.000 2.949 320 V HA 0.054 4.180 4.120 0.010 0.000 0.245 320 V C 0.967 176.997 176.094 -0.107 0.000 1.086 320 V CA 1.511 63.776 62.300 -0.059 0.000 1.097 320 V CB -0.427 31.463 31.823 0.113 0.000 0.762 320 V HN 0.589 nan 8.190 nan 0.000 0.470 321 E N -1.335 118.775 120.200 -0.151 0.000 2.393 321 E HA 0.603 4.959 4.350 0.010 0.000 0.273 321 E C -1.195 175.240 176.600 -0.274 0.000 0.918 321 E CA -0.409 55.859 56.400 -0.220 0.000 0.773 321 E CB 2.458 32.118 29.700 -0.066 0.000 1.275 321 E HN 0.011 nan 8.360 nan 0.000 0.451 322 T N 1.466 115.763 114.554 -0.429 0.000 3.293 322 T HA 0.358 4.714 4.350 0.010 0.000 0.320 322 T C -1.682 172.730 174.700 -0.479 0.000 0.995 322 T CA -0.648 61.260 62.100 -0.319 0.000 1.041 322 T CB 0.205 68.917 68.868 -0.259 0.000 1.058 322 T HN 0.262 nan 8.240 nan 0.000 0.453 323 Y N 1.574 121.616 120.300 -0.429 0.000 2.446 323 Y HA 0.539 5.095 4.550 0.010 0.000 0.338 323 Y C 0.685 176.317 175.900 -0.447 0.000 1.055 323 Y CA -1.110 56.629 58.100 -0.602 0.000 1.101 323 Y CB 1.414 39.002 38.460 -1.454 0.000 1.221 323 Y HN 0.416 nan 8.280 nan 0.000 0.460 324 Q N 1.481 121.232 119.800 -0.083 0.000 2.347 324 Q HA 0.284 4.630 4.340 0.010 0.000 0.262 324 Q C 0.372 176.421 176.000 0.081 0.000 0.980 324 Q CA -0.374 55.413 55.803 -0.026 0.000 0.867 324 Q CB 2.584 31.320 28.738 -0.003 0.000 1.242 324 Q HN 0.749 nan 8.270 nan 0.000 0.453 325 V N 3.882 123.748 119.914 -0.080 0.000 2.649 325 V HA -0.086 4.040 4.120 0.010 0.000 0.248 325 V C 0.351 176.244 176.094 -0.336 0.000 1.054 325 V CA 1.444 63.638 62.300 -0.176 0.000 1.073 325 V CB -0.146 31.360 31.823 -0.528 0.000 0.699 325 V HN 0.964 nan 8.190 nan 0.000 0.463 326 H N -2.191 116.710 119.070 -0.282 0.000 3.068 326 H HA 0.310 4.872 4.556 0.010 0.000 0.231 326 H C 0.599 175.504 175.328 -0.705 0.000 1.339 326 H CA -0.067 55.555 56.048 -0.711 0.000 1.433 326 H CB -0.189 29.164 29.762 -0.682 0.000 2.168 326 H HN 0.237 nan 8.280 nan 0.000 0.623 327 E N 1.606 121.660 120.200 -0.243 0.000 2.267 327 E HA -0.183 4.173 4.350 0.010 0.000 0.197 327 E C 1.311 177.886 176.600 -0.041 0.000 0.998 327 E CA 1.783 58.133 56.400 -0.082 0.000 0.830 327 E CB -0.227 29.471 29.700 -0.004 0.000 0.751 327 E HN 0.796 nan 8.360 nan 0.000 0.491 328 Y N -1.473 118.889 120.300 0.103 0.000 2.651 328 Y HA 0.039 4.595 4.550 0.011 0.000 0.296 328 Y C 1.449 177.392 175.900 0.071 0.000 1.150 328 Y CA 0.436 58.583 58.100 0.078 0.000 1.348 328 Y CB -0.670 37.838 38.460 0.080 0.000 0.983 328 Y HN 0.004 nan 8.280 nan 0.000 0.555 329 L N -0.495 120.776 121.223 0.079 0.000 2.554 329 L HA 0.119 4.465 4.340 0.010 0.000 0.225 329 L C 2.540 179.434 176.870 0.040 0.000 1.104 329 L CA 0.088 54.986 54.840 0.096 0.000 0.866 329 L CB -0.296 41.731 42.059 -0.053 0.000 1.047 329 L HN 0.080 nan 8.230 nan 0.000 0.468 330 R N 0.847 121.367 120.500 0.032 0.000 2.133 330 R HA -0.180 4.166 4.340 0.010 0.000 0.247 330 R C 2.311 178.610 176.300 -0.001 0.000 1.151 330 R CA 2.013 58.123 56.100 0.018 0.000 0.971 330 R CB -0.322 29.998 30.300 0.032 0.000 0.866 330 R HN 0.470 nan 8.270 nan 0.000 0.447 331 S N -0.304 115.410 115.700 0.023 0.000 2.496 331 S HA 0.052 4.528 4.470 0.010 0.000 0.224 331 S C 1.363 175.954 174.600 -0.015 0.000 0.996 331 S CA 0.299 58.509 58.200 0.018 0.000 0.927 331 S CB 0.210 63.434 63.200 0.040 0.000 0.774 331 S HN 0.063 nan 8.310 nan 0.000 0.524 332 K N 1.508 121.888 120.400 -0.034 0.000 2.426 332 K HA 0.333 4.660 4.320 0.010 0.000 0.193 332 K C 1.696 178.185 176.600 -0.184 0.000 1.028 332 K CA -0.126 56.110 56.287 -0.085 0.000 1.047 332 K CB -0.583 31.880 32.500 -0.061 0.000 0.821 332 K HN 0.344 nan 8.250 nan 0.000 0.513 333 L N 0.363 121.424 121.223 -0.270 0.000 2.085 333 L HA -0.371 3.975 4.340 0.010 0.000 0.218 333 L C 2.228 178.731 176.870 -0.611 0.000 1.080 333 L CA 1.671 56.169 54.840 -0.571 0.000 0.776 333 L CB -1.256 40.272 42.059 -0.884 0.000 0.891 333 L HN 0.226 nan 8.230 nan 0.000 0.437 334 C N -0.251 118.839 119.300 -0.351 0.000 2.436 334 C HA -0.158 4.309 4.460 0.010 0.000 0.277 334 C C 3.216 178.222 174.990 0.025 0.000 1.241 334 C CA 1.266 60.264 59.018 -0.034 0.000 1.721 334 C CB -0.780 27.041 27.740 0.135 0.000 2.043 334 C HN 0.740 nan 8.230 nan 0.000 0.472 335 S N 1.274 116.935 115.700 -0.064 0.000 2.356 335 S HA -0.118 4.358 4.470 0.010 0.000 0.223 335 S C 1.717 176.232 174.600 -0.140 0.000 1.032 335 S CA 1.419 59.562 58.200 -0.095 0.000 1.005 335 S CB -0.884 62.214 63.200 -0.170 0.000 0.867 335 S HN 0.616 nan 8.310 nan 0.000 0.449 336 L N -0.170 120.926 121.223 -0.211 0.000 2.079 336 L HA -0.117 4.230 4.340 0.010 0.000 0.210 336 L C 2.675 179.450 176.870 -0.159 0.000 1.081 336 L CA 1.961 56.672 54.840 -0.214 0.000 0.752 336 L CB -0.701 41.228 42.059 -0.217 0.000 0.896 336 L HN 0.381 nan 8.230 nan 0.000 0.433 337 Y N 1.117 121.260 120.300 -0.261 0.000 2.242 337 Y HA -0.183 4.373 4.550 0.010 0.000 0.291 337 Y C 2.532 178.450 175.900 0.029 0.000 1.137 337 Y CA 1.323 59.322 58.100 -0.170 0.000 1.181 337 Y CB 0.006 38.422 38.460 -0.072 0.000 0.989 337 Y HN 0.156 nan 8.280 nan 0.000 0.527 338 E N 0.448 120.654 120.200 0.011 0.000 2.204 338 E HA -0.169 4.187 4.350 0.010 0.000 0.194 338 E C 0.792 177.351 176.600 -0.068 0.000 0.989 338 E CA 1.256 57.641 56.400 -0.026 0.000 0.824 338 E CB -0.568 29.164 29.700 0.053 0.000 0.756 338 E HN 0.745 nan 8.360 nan 0.000 0.477 339 N N 0.207 118.867 118.700 -0.067 0.000 2.275 339 N HA -0.011 4.735 4.740 0.010 0.000 0.236 339 N C -0.216 175.309 175.510 0.026 0.000 1.154 339 N CA 0.134 53.165 53.050 -0.031 0.000 0.866 339 N CB 0.494 38.951 38.487 -0.051 0.000 1.093 339 N HN -0.207 nan 8.380 nan 0.000 0.515 340 D N -1.025 119.404 120.400 0.048 0.000 2.394 340 D HA -0.223 4.423 4.640 0.010 0.000 0.169 340 D C 0.624 177.081 176.300 0.261 0.000 1.214 340 D CA 1.442 55.593 54.000 0.252 0.000 1.131 340 D CB -1.785 39.144 40.800 0.214 0.000 1.157 340 D HN 0.482 nan 8.370 nan 0.000 0.455 341 C N 1.091 120.492 119.300 0.169 0.000 2.401 341 C HA -0.086 4.381 4.460 0.010 0.000 0.286 341 C C 2.709 177.912 174.990 0.355 0.000 1.332 341 C CA 0.586 59.792 59.018 0.314 0.000 1.795 341 C CB -1.295 26.642 27.740 0.329 0.000 1.922 341 C HN 0.472 nan 8.230 nan 0.000 0.520 342 I N -0.035 120.462 120.570 -0.123 0.000 2.567 342 I HA -0.168 4.008 4.170 0.010 0.000 0.257 342 I C 1.512 177.377 176.117 -0.420 0.000 1.184 342 I CA 1.474 62.365 61.300 -0.683 0.000 1.451 342 I CB -0.077 37.351 38.000 -0.954 0.000 1.089 342 I HN 0.250 nan 8.210 nan 0.000 0.441 343 F N -0.028 120.015 119.950 0.155 0.000 2.776 343 F HA 0.110 4.643 4.527 0.010 0.000 0.300 343 F C 0.828 176.749 175.800 0.202 0.000 1.116 343 F CA -0.564 57.533 58.000 0.162 0.000 1.375 343 F CB -0.653 38.398 39.000 0.086 0.000 1.109 343 F HN -0.094 nan 8.300 nan 0.000 0.585 344 D N 2.022 122.660 120.400 0.398 0.000 2.548 344 D HA -0.031 4.616 4.640 0.010 0.000 0.231 344 D C 0.116 176.485 176.300 0.114 0.000 1.142 344 D CA 0.657 54.758 54.000 0.168 0.000 0.866 344 D CB 0.523 41.375 40.800 0.087 0.000 1.190 344 D HN 0.216 nan 8.370 nan 0.000 0.469 345 K N 2.233 122.596 120.400 -0.061 0.000 2.367 345 K HA 0.313 4.639 4.320 0.010 0.000 0.263 345 K C -0.538 175.975 176.600 -0.146 0.000 1.000 345 K CA -0.567 55.729 56.287 0.016 0.000 0.891 345 K CB 0.943 33.483 32.500 0.067 0.000 1.117 345 K HN 0.204 nan 8.250 nan 0.000 0.443 346 F N 1.644 121.578 119.950 -0.027 0.000 2.379 346 F HA 0.225 4.758 4.527 0.010 0.000 0.332 346 F C 0.862 176.642 175.800 -0.033 0.000 1.096 346 F CA -0.409 57.540 58.000 -0.085 0.000 1.105 346 F CB 1.209 40.125 39.000 -0.141 0.000 1.189 346 F HN 0.385 nan 8.300 nan 0.000 0.515 347 E N 1.056 121.355 120.200 0.165 0.000 2.222 347 E HA 0.604 4.960 4.350 0.010 0.000 0.267 347 E C -1.247 175.414 176.600 0.102 0.000 0.963 347 E CA -0.933 55.542 56.400 0.125 0.000 0.837 347 E CB 1.686 31.469 29.700 0.138 0.000 1.183 347 E HN 0.666 nan 8.360 nan 0.000 0.403 348 C N -0.288 119.052 119.300 0.065 0.000 2.797 348 C HA 0.893 5.359 4.460 0.010 0.000 0.306 348 C C -0.078 174.927 174.990 0.025 0.000 1.207 348 C CA -1.020 58.008 59.018 0.017 0.000 1.507 348 C CB -0.506 27.198 27.740 -0.061 0.000 2.028 348 C HN 0.994 nan 8.230 nan 0.000 0.475 349 C N -0.359 118.962 119.300 0.034 0.000 3.236 349 C HA 0.958 5.424 4.460 0.010 0.000 0.312 349 C C -1.310 173.728 174.990 0.080 0.000 1.374 349 C CA -0.631 58.461 59.018 0.122 0.000 1.455 349 C CB 0.240 28.141 27.740 0.269 0.000 1.834 349 C HN 1.004 nan 8.230 nan 0.000 0.460 350 W N 1.597 122.985 121.300 0.148 0.000 2.578 350 W HA 0.570 5.235 4.660 0.010 0.000 0.346 350 W C 0.376 176.832 176.519 -0.106 0.000 1.075 350 W CA -0.249 57.131 57.345 0.059 0.000 1.233 350 W CB 0.824 30.330 29.460 0.078 0.000 1.358 350 W HN 0.942 nan 8.180 nan 0.000 0.574 351 N N 0.029 118.518 118.700 -0.353 0.000 2.515 351 N HA 0.369 5.115 4.740 0.010 0.000 0.279 351 N C 1.185 176.362 175.510 -0.554 0.000 1.164 351 N CA -0.187 52.085 53.050 -1.296 0.000 0.982 351 N CB 1.431 38.826 38.487 -1.820 0.000 1.170 351 N HN 0.631 nan 8.380 nan 0.000 0.474 352 G N 0.449 108.854 108.800 -0.659 0.000 2.596 352 G HA2 -0.385 3.581 3.960 0.010 0.000 0.223 352 G HA3 -0.385 3.581 3.960 0.010 0.000 0.223 352 G C 1.138 175.699 174.900 -0.566 0.000 1.120 352 G CA 1.329 45.946 45.100 -0.805 0.000 0.752 352 G HN 0.738 nan 8.290 nan 0.000 0.596 353 S N 0.267 115.779 115.700 -0.314 0.000 2.660 353 S HA 0.188 4.664 4.470 0.010 0.000 0.227 353 S C 0.508 175.070 174.600 -0.064 0.000 0.948 353 S CA 0.603 58.707 58.200 -0.160 0.000 0.948 353 S CB 0.131 63.263 63.200 -0.114 0.000 0.779 353 S HN 0.421 nan 8.310 nan 0.000 0.487 354 D N 1.470 121.870 120.400 -0.000 0.000 2.860 354 D HA -0.172 4.475 4.640 0.010 0.000 0.229 354 D C 0.975 177.396 176.300 0.202 0.000 1.169 354 D CA 1.366 55.481 54.000 0.191 0.000 0.737 354 D CB -1.844 38.917 40.800 -0.064 0.000 1.080 354 D HN 0.720 nan 8.370 nan 0.000 0.424 355 S N -2.210 113.535 115.700 0.076 0.000 2.499 355 S HA 0.254 4.730 4.470 0.010 0.000 0.225 355 S C 0.920 175.554 174.600 0.056 0.000 1.050 355 S CA -0.104 58.129 58.200 0.056 0.000 0.928 355 S CB 0.973 64.185 63.200 0.019 0.000 0.803 355 S HN 0.122 nan 8.310 nan 0.000 0.506 356 V N 1.364 121.292 119.914 0.025 0.000 2.769 356 V HA 0.700 4.826 4.120 0.010 0.000 0.312 356 V C -0.763 175.367 176.094 0.061 0.000 1.058 356 V CA -0.734 61.620 62.300 0.090 0.000 0.952 356 V CB 1.906 33.892 31.823 0.272 0.000 1.019 356 V HN 0.215 nan 8.190 nan 0.000 0.445 357 V N 4.413 124.376 119.914 0.082 0.000 2.612 357 V HA 0.484 4.610 4.120 0.010 0.000 0.301 357 V C -0.452 175.723 176.094 0.135 0.000 1.059 357 V CA -0.330 61.952 62.300 -0.030 0.000 0.886 357 V CB 1.762 33.331 31.823 -0.422 0.000 1.007 357 V HN 0.907 nan 8.190 nan 0.000 0.426 358 M N 4.684 124.412 119.600 0.214 0.000 2.537 358 M HA 0.794 5.280 4.480 0.010 0.000 0.324 358 M C -0.565 175.796 176.300 0.102 0.000 1.187 358 M CA 0.245 55.658 55.300 0.190 0.000 0.993 358 M CB 2.154 34.893 32.600 0.232 0.000 1.666 358 M HN 0.735 nan 8.290 nan 0.000 0.461 359 T N 1.764 116.371 114.554 0.089 0.000 2.693 359 T HA 0.742 5.099 4.350 0.010 0.000 0.304 359 T C -1.064 173.654 174.700 0.030 0.000 1.471 359 T CA -0.235 61.889 62.100 0.040 0.000 0.993 359 T CB 1.662 70.519 68.868 -0.019 0.000 1.554 359 T HN 0.949 nan 8.240 nan 0.000 0.496 360 G N 0.322 109.115 108.800 -0.013 0.000 2.600 360 G HA2 0.708 4.674 3.960 0.010 0.000 0.303 360 G HA3 0.708 4.674 3.960 0.010 0.000 0.303 360 G C -0.903 173.765 174.900 -0.387 0.000 1.253 360 G CA -0.188 44.912 45.100 -0.001 0.000 0.974 360 G HN 0.785 nan 8.290 nan 0.000 0.483 361 S N -1.866 113.736 115.700 -0.162 0.000 2.903 361 S HA 0.718 5.194 4.470 0.010 0.000 0.314 361 S C -1.132 173.422 174.600 -0.077 0.000 1.177 361 S CA -0.655 57.390 58.200 -0.257 0.000 0.859 361 S CB 0.329 63.564 63.200 0.059 0.000 1.265 361 S HN 0.405 nan 8.310 nan 0.000 0.584 362 Y N 1.521 121.868 120.300 0.078 0.000 2.356 362 Y HA 0.404 4.960 4.550 0.010 0.000 0.341 362 Y C 1.169 176.887 175.900 -0.302 0.000 1.343 362 Y CA 0.188 58.220 58.100 -0.114 0.000 1.570 362 Y CB 0.046 38.258 38.460 -0.413 0.000 1.558 362 Y HN 0.903 nan 8.280 nan 0.000 0.557 363 N N 1.563 120.123 118.700 -0.234 0.000 2.688 363 N HA -0.258 4.488 4.740 0.010 0.000 0.258 363 N C -0.878 174.225 175.510 -0.679 0.000 1.016 363 N CA 0.646 53.366 53.050 -0.549 0.000 0.747 363 N CB -1.187 36.770 38.487 -0.883 0.000 0.895 363 N HN 0.646 nan 8.380 nan 0.000 0.543 364 N N -0.882 117.665 118.700 -0.255 0.000 2.696 364 N HA -0.246 4.500 4.740 0.010 0.000 0.254 364 N C -0.936 174.620 175.510 0.077 0.000 0.988 364 N CA 1.287 54.285 53.050 -0.087 0.000 0.775 364 N CB -0.877 37.575 38.487 -0.058 0.000 0.933 364 N HN 0.344 nan 8.380 nan 0.000 0.539 365 F N 0.334 120.337 119.950 0.088 0.000 2.425 365 F HA 0.595 5.128 4.527 0.010 0.000 0.331 365 F C 0.633 176.520 175.800 0.145 0.000 1.085 365 F CA -1.583 56.451 58.000 0.058 0.000 1.028 365 F CB 0.758 39.749 39.000 -0.014 0.000 1.177 365 F HN -0.015 nan 8.300 nan 0.000 0.487 366 F N 0.738 120.722 119.950 0.056 0.000 2.578 366 F HA 0.775 5.308 4.527 0.010 0.000 0.311 366 F C -0.737 174.959 175.800 -0.174 0.000 1.094 366 F CA -1.516 56.438 58.000 -0.077 0.000 0.923 366 F CB 1.165 40.104 39.000 -0.102 0.000 1.230 366 F HN 0.246 nan 8.300 nan 0.000 0.450 367 R N 2.905 123.316 120.500 -0.150 0.000 2.643 367 R HA 0.748 5.094 4.340 0.010 0.000 0.272 367 R C -1.007 175.069 176.300 -0.373 0.000 0.995 367 R CA -0.955 54.900 56.100 -0.408 0.000 1.032 367 R CB 1.886 31.899 30.300 -0.478 0.000 1.126 367 R HN 0.876 nan 8.270 nan 0.000 0.505 368 M N 2.061 121.297 119.600 -0.607 0.000 2.277 368 M HA 0.397 4.883 4.480 0.010 0.000 0.282 368 M C -1.598 174.405 176.300 -0.495 0.000 1.074 368 M CA -0.471 54.644 55.300 -0.308 0.000 0.954 368 M CB 1.986 34.552 32.600 -0.056 0.000 1.672 368 M HN 0.358 nan 8.290 nan 0.000 0.471 369 F N 0.886 120.758 119.950 -0.129 0.000 2.493 369 F HA 0.383 4.917 4.527 0.011 0.000 0.329 369 F C 0.202 175.913 175.800 -0.147 0.000 1.126 369 F CA -0.947 56.934 58.000 -0.199 0.000 0.937 369 F CB 1.127 39.754 39.000 -0.622 0.000 1.146 369 F HN 0.414 nan 8.300 nan 0.000 0.442 370 D N 3.045 123.537 120.400 0.154 0.000 2.313 370 D HA 0.193 4.839 4.640 0.010 0.000 0.239 370 D C 0.992 177.389 176.300 0.162 0.000 1.142 370 D CA -0.155 53.922 54.000 0.127 0.000 0.847 370 D CB 0.958 41.824 40.800 0.110 0.000 1.082 370 D HN 0.616 nan 8.370 nan 0.000 0.480 371 R N 2.797 123.370 120.500 0.122 0.000 2.193 371 R HA -0.086 4.260 4.340 0.010 0.000 0.229 371 R C 1.206 177.586 176.300 0.134 0.000 1.110 371 R CA 0.780 56.985 56.100 0.175 0.000 0.988 371 R CB 0.199 30.561 30.300 0.103 0.000 0.871 371 R HN 0.436 nan 8.270 nan 0.000 0.458 372 N N -0.166 118.593 118.700 0.099 0.000 2.272 372 N HA -0.041 4.705 4.740 0.010 0.000 0.195 372 N C 1.760 177.314 175.510 0.073 0.000 1.048 372 N CA 1.423 54.516 53.050 0.072 0.000 0.912 372 N CB -0.922 37.598 38.487 0.054 0.000 1.096 372 N HN -0.078 nan 8.380 nan 0.000 0.471 373 T N 1.569 116.165 114.554 0.070 0.000 2.649 373 T HA -0.168 4.189 4.350 0.010 0.000 0.268 373 T C 0.642 175.389 174.700 0.080 0.000 1.036 373 T CA 1.794 63.932 62.100 0.062 0.000 1.157 373 T CB -0.030 68.873 68.868 0.058 0.000 0.861 373 T HN 0.273 nan 8.240 nan 0.000 0.445 374 K N -0.861 119.616 120.400 0.129 0.000 3.533 374 K HA -0.099 4.227 4.320 0.010 0.000 0.289 374 K C 0.079 176.784 176.600 0.174 0.000 1.317 374 K CA 0.550 56.940 56.287 0.172 0.000 0.967 374 K CB -1.138 31.414 32.500 0.087 0.000 1.323 374 K HN 0.418 nan 8.250 nan 0.000 0.477 375 R N 1.880 122.454 120.500 0.123 0.000 2.441 375 R HA 0.152 4.499 4.340 0.010 0.000 0.284 375 R C 0.174 176.523 176.300 0.083 0.000 1.070 375 R CA 0.037 56.187 56.100 0.084 0.000 1.047 375 R CB 0.631 30.953 30.300 0.037 0.000 1.016 375 R HN 0.179 nan 8.270 nan 0.000 0.477 376 D N 1.811 122.226 120.400 0.024 0.000 2.481 376 D HA 0.412 5.058 4.640 0.010 0.000 0.244 376 D C -0.140 176.035 176.300 -0.209 0.000 1.057 376 D CA -0.603 53.315 54.000 -0.136 0.000 0.848 376 D CB 1.166 41.857 40.800 -0.181 0.000 1.388 376 D HN 0.269 nan 8.370 nan 0.000 0.475 377 I N 0.179 120.571 120.570 -0.296 0.000 3.076 377 I HA 0.581 4.757 4.170 0.010 0.000 0.313 377 I C -0.048 175.826 176.117 -0.407 0.000 1.053 377 I CA -0.924 60.210 61.300 -0.275 0.000 1.048 377 I CB 2.140 40.024 38.000 -0.193 0.000 1.264 377 I HN 0.361 nan 8.210 nan 0.000 0.498 378 T N 3.431 117.732 114.554 -0.420 0.000 3.237 378 T HA 0.569 4.925 4.350 0.010 0.000 0.319 378 T C -0.715 173.609 174.700 -0.627 0.000 1.037 378 T CA -0.441 61.352 62.100 -0.513 0.000 1.048 378 T CB 1.046 69.649 68.868 -0.441 0.000 1.081 378 T HN 0.267 nan 8.240 nan 0.000 0.455 379 L N 1.871 122.582 121.223 -0.853 0.000 2.279 379 L HA 0.729 5.075 4.340 0.010 0.000 0.262 379 L C -0.092 176.471 176.870 -0.511 0.000 1.019 379 L CA -1.119 53.198 54.840 -0.872 0.000 0.823 379 L CB 2.148 43.427 42.059 -1.300 0.000 1.358 379 L HN 0.498 nan 8.230 nan 0.000 0.432 380 E N 0.410 120.513 120.200 -0.162 0.000 2.222 380 E HA 0.614 4.970 4.350 0.010 0.000 0.267 380 E C -1.352 175.352 176.600 0.174 0.000 0.884 380 E CA -0.804 55.754 56.400 0.263 0.000 0.764 380 E CB 2.181 32.088 29.700 0.344 0.000 1.169 380 E HN 0.656 nan 8.360 nan 0.000 0.413 381 A N 3.259 126.172 122.820 0.154 0.000 2.341 381 A HA 0.479 4.805 4.320 0.010 0.000 0.326 381 A C -0.658 176.747 177.584 -0.298 0.000 1.402 381 A CA -0.315 51.580 52.037 -0.236 0.000 0.957 381 A CB 0.683 19.443 19.000 -0.399 0.000 1.151 381 A HN 0.307 nan 8.150 nan 0.000 0.533 382 S N 1.613 117.218 115.700 -0.158 0.000 2.566 382 S HA 0.440 4.916 4.470 0.010 0.000 0.273 382 S C 0.650 175.451 174.600 0.335 0.000 1.157 382 S CA -0.632 57.635 58.200 0.113 0.000 0.938 382 S CB 1.313 64.571 63.200 0.097 0.000 1.087 382 S HN 0.837 nan 8.310 nan 0.000 0.474 383 R N 2.601 123.364 120.500 0.438 0.000 2.054 383 R HA 0.186 4.532 4.340 0.010 0.000 0.223 383 R C -0.095 176.326 176.300 0.202 0.000 1.176 383 R CA 0.825 57.188 56.100 0.438 0.000 0.934 383 R CB -0.291 30.216 30.300 0.344 0.000 0.828 383 R HN 0.735 nan 8.270 nan 0.000 0.441 384 E N 1.340 121.624 120.200 0.141 0.000 1.774 384 E HA -0.002 4.354 4.350 0.010 0.000 0.265 384 E C -0.420 176.220 176.600 0.066 0.000 1.207 384 E CA 0.066 56.510 56.400 0.074 0.000 1.054 384 E CB 0.284 30.021 29.700 0.060 0.000 1.074 384 E HN 0.367 nan 8.360 nan 0.000 0.433 385 N N 1.775 120.505 118.700 0.050 0.000 2.458 385 N HA -0.053 4.693 4.740 0.010 0.000 0.329 385 N C -1.024 174.495 175.510 0.014 0.000 0.778 385 N CA 0.167 53.241 53.050 0.041 0.000 0.837 385 N CB 0.437 38.965 38.487 0.069 0.000 2.427 385 N HN 0.272 nan 8.380 nan 0.000 1.134 386 N N -0.087 118.614 118.700 0.002 0.000 2.494 386 N HA 0.459 5.205 4.740 0.010 0.000 0.270 386 N C -1.323 173.991 175.510 -0.327 0.000 1.285 386 N CA -0.564 52.440 53.050 -0.077 0.000 0.812 386 N CB 1.823 40.331 38.487 0.035 0.000 1.557 386 N HN -0.165 nan 8.380 nan 0.000 0.487 387 K N -0.137 120.001 120.400 -0.436 0.000 2.372 387 K HA 0.622 4.948 4.320 0.010 0.000 0.251 387 K C -2.745 173.454 176.600 -0.669 0.000 1.055 387 K CA -2.157 53.729 56.287 -0.669 0.000 0.879 387 K CB 0.943 33.262 32.500 -0.301 0.000 1.384 387 K HN 0.301 nan 8.250 nan 0.000 0.465 388 P HA -0.134 nan 4.420 nan 0.000 0.261 388 P C 0.018 177.355 177.300 0.061 0.000 1.158 388 P CA 0.917 64.004 63.100 -0.021 0.000 0.758 388 P CB 0.225 31.944 31.700 0.033 0.000 0.763 389 R N 0.288 120.913 120.500 0.209 0.000 3.913 389 R HA -0.224 4.122 4.340 0.010 0.000 0.308 389 R C -0.935 175.432 176.300 0.112 0.000 1.225 389 R CA 1.301 57.501 56.100 0.167 0.000 0.869 389 R CB -3.305 27.060 30.300 0.108 0.000 1.266 389 R HN 0.372 nan 8.270 nan 0.000 0.534 390 T N 2.277 116.887 114.554 0.092 0.000 2.779 390 T HA 0.374 4.730 4.350 0.010 0.000 0.296 390 T C 0.685 175.431 174.700 0.076 0.000 0.938 390 T CA -0.136 61.989 62.100 0.041 0.000 1.119 390 T CB 1.477 70.331 68.868 -0.024 0.000 0.891 390 T HN 0.175 nan 8.240 nan 0.000 0.526 391 V N 5.514 125.454 119.914 0.045 0.000 2.763 391 V HA 0.082 4.208 4.120 0.010 0.000 0.306 391 V C 0.791 176.891 176.094 0.011 0.000 1.059 391 V CA -0.242 62.082 62.300 0.040 0.000 1.138 391 V CB 0.233 32.063 31.823 0.012 0.000 0.940 391 V HN 0.686 nan 8.190 nan 0.000 0.489 392 L N 5.215 126.434 121.223 -0.007 0.000 2.371 392 L HA 0.329 4.675 4.340 0.010 0.000 0.272 392 L C 0.562 177.382 176.870 -0.084 0.000 1.124 392 L CA -0.374 54.419 54.840 -0.078 0.000 0.816 392 L CB 0.533 42.477 42.059 -0.192 0.000 1.129 392 L HN 0.610 nan 8.230 nan 0.000 0.448 393 K N 4.413 124.754 120.400 -0.098 0.000 2.250 393 K HA 0.279 4.605 4.320 0.010 0.000 0.280 393 K C -2.318 174.191 176.600 -0.151 0.000 1.098 393 K CA -1.794 54.433 56.287 -0.100 0.000 0.916 393 K CB 0.163 32.617 32.500 -0.077 0.000 1.209 393 K HN 0.307 nan 8.250 nan 0.000 0.461 394 P HA -0.116 nan 4.420 nan 0.000 0.261 394 P C -0.286 176.869 177.300 -0.241 0.000 1.158 394 P CA 0.377 63.349 63.100 -0.214 0.000 0.758 394 P CB 0.473 32.075 31.700 -0.163 0.000 0.763 395 R N 2.642 122.929 120.500 -0.356 0.000 2.549 395 R HA 0.596 4.942 4.340 0.010 0.000 0.259 395 R C 0.436 176.529 176.300 -0.346 0.000 1.095 395 R CA -0.726 55.129 56.100 -0.408 0.000 1.148 395 R CB 0.684 30.520 30.300 -0.773 0.000 1.181 395 R HN 0.482 nan 8.270 nan 0.000 0.571 396 K N -0.250 119.975 120.400 -0.290 0.000 2.542 396 K HA 0.442 4.769 4.320 0.010 0.000 0.259 396 K C -1.599 174.903 176.600 -0.163 0.000 0.932 396 K CA -0.590 55.583 56.287 -0.190 0.000 0.820 396 K CB 2.354 34.781 32.500 -0.123 0.000 1.345 396 K HN 0.213 nan 8.250 nan 0.000 0.432 397 V N 2.941 122.770 119.914 -0.141 0.000 2.540 397 V HA 0.392 4.518 4.120 0.010 0.000 0.302 397 V C 0.010 176.019 176.094 -0.143 0.000 1.035 397 V CA -0.863 61.317 62.300 -0.200 0.000 0.873 397 V CB 1.433 32.953 31.823 -0.505 0.000 0.992 397 V HN 0.907 nan 8.190 nan 0.000 0.428 398 C N 2.612 121.841 119.300 -0.118 0.000 2.411 398 C HA 0.841 5.307 4.460 0.010 0.000 0.358 398 C C 1.127 176.087 174.990 -0.051 0.000 1.349 398 C CA -0.487 58.495 59.018 -0.061 0.000 2.326 398 C CB 0.869 28.584 27.740 -0.042 0.000 2.166 398 C HN 1.005 nan 8.230 nan 0.000 0.609 399 A N 0.486 123.300 122.820 -0.011 0.000 2.259 399 A HA 0.406 4.732 4.320 0.010 0.000 0.278 399 A C 1.240 178.828 177.584 0.006 0.000 1.107 399 A CA -0.065 51.980 52.037 0.012 0.000 0.828 399 A CB -0.203 18.811 19.000 0.023 0.000 1.111 399 A HN 0.872 nan 8.150 nan 0.000 0.498 400 S N -0.744 114.969 115.700 0.021 0.000 2.584 400 S HA 0.016 4.492 4.470 0.010 0.000 0.240 400 S C 1.351 175.957 174.600 0.011 0.000 0.975 400 S CA 1.245 59.456 58.200 0.018 0.000 0.949 400 S CB -0.174 63.041 63.200 0.025 0.000 0.761 400 S HN 1.022 nan 8.310 nan 0.000 0.536 401 G N 0.628 109.433 108.800 0.008 0.000 2.619 401 G HA2 0.194 4.160 3.960 0.010 0.000 0.201 401 G HA3 0.194 4.160 3.960 0.010 0.000 0.201 401 G C -0.272 174.629 174.900 0.002 0.000 1.188 401 G CA -0.537 44.566 45.100 0.005 0.000 0.663 401 G HN 0.304 nan 8.290 nan 0.000 0.757 402 K N 1.151 121.552 120.400 0.001 0.000 2.382 402 K HA 0.519 4.845 4.320 0.010 0.000 0.275 402 K C 0.125 176.721 176.600 -0.006 0.000 1.009 402 K CA 0.139 56.425 56.287 -0.002 0.000 0.970 402 K CB 1.467 33.966 32.500 -0.001 0.000 0.934 402 K HN 0.088 nan 8.250 nan 0.000 0.479 403 R N 1.482 121.978 120.500 -0.007 0.000 2.782 403 R HA 0.464 4.810 4.340 0.010 0.000 0.258 403 R C -0.473 175.820 176.300 -0.012 0.000 1.055 403 R CA -0.667 55.427 56.100 -0.010 0.000 1.065 403 R CB 1.103 31.399 30.300 -0.007 0.000 1.172 403 R HN 0.566 nan 8.270 nan 0.000 0.510 404 K N 0.061 120.452 120.400 -0.015 0.000 2.373 404 K HA 0.223 4.549 4.320 0.010 0.000 0.274 404 K C -1.479 175.111 176.600 -0.017 0.000 1.024 404 K CA -1.035 55.242 56.287 -0.016 0.000 0.867 404 K CB 1.228 33.717 32.500 -0.020 0.000 1.524 404 K HN 0.455 nan 8.250 nan 0.000 0.406 405 K N 1.610 121.999 120.400 -0.019 0.000 2.349 405 K HA 0.117 4.443 4.320 0.010 0.000 0.289 405 K C -0.917 175.668 176.600 -0.025 0.000 1.064 405 K CA -0.115 56.160 56.287 -0.019 0.000 0.947 405 K CB 0.131 32.620 32.500 -0.019 0.000 1.007 405 K HN 0.447 nan 8.250 nan 0.000 0.478 406 D N 2.200 122.586 120.400 -0.023 0.000 2.689 406 D HA -0.169 4.478 4.640 0.010 0.000 0.237 406 D C -0.808 175.469 176.300 -0.038 0.000 1.148 406 D CA 1.310 55.294 54.000 -0.027 0.000 0.656 406 D CB -0.472 40.309 40.800 -0.032 0.000 1.050 406 D HN 0.813 nan 8.370 nan 0.000 0.426 407 E N -0.396 119.784 120.200 -0.033 0.000 2.429 407 E HA 0.658 5.014 4.350 0.010 0.000 0.276 407 E C -0.078 176.507 176.600 -0.025 0.000 0.953 407 E CA -0.967 55.406 56.400 -0.045 0.000 0.787 407 E CB 2.716 32.386 29.700 -0.049 0.000 1.307 407 E HN 0.170 nan 8.360 nan 0.000 0.458 408 I N 0.452 121.009 120.570 -0.023 0.000 2.465 408 I HA 0.316 4.492 4.170 0.010 0.000 0.291 408 I C -0.318 175.776 176.117 -0.039 0.000 1.014 408 I CA -0.349 60.952 61.300 0.001 0.000 1.093 408 I CB 1.735 39.781 38.000 0.076 0.000 1.267 408 I HN 0.487 nan 8.210 nan 0.000 0.431 409 S N 4.337 120.018 115.700 -0.031 0.000 2.576 409 S HA 0.144 4.620 4.470 0.010 0.000 0.276 409 S C 1.154 175.719 174.600 -0.059 0.000 1.339 409 S CA -0.417 57.755 58.200 -0.046 0.000 1.039 409 S CB 1.489 64.678 63.200 -0.018 0.000 0.902 409 S HN 0.606 nan 8.310 nan 0.000 0.516 410 V N 3.167 123.030 119.914 -0.084 0.000 2.287 410 V HA -0.135 3.992 4.120 0.010 0.000 0.248 410 V C 1.619 177.752 176.094 0.064 0.000 1.053 410 V CA 2.192 64.459 62.300 -0.055 0.000 1.027 410 V CB -0.571 31.251 31.823 -0.003 0.000 0.646 410 V HN 0.867 nan 8.190 nan 0.000 0.447 411 D N -0.002 120.424 120.400 0.044 0.000 2.370 411 D HA -0.017 4.629 4.640 0.010 0.000 0.256 411 D C 1.233 177.565 176.300 0.054 0.000 1.197 411 D CA 0.693 54.724 54.000 0.053 0.000 0.922 411 D CB 0.189 41.002 40.800 0.022 0.000 0.911 411 D HN 0.476 nan 8.370 nan 0.000 0.517 412 S N -0.545 115.188 115.700 0.054 0.000 2.787 412 S HA 0.151 4.627 4.470 0.010 0.000 0.255 412 S C 0.693 175.310 174.600 0.029 0.000 1.051 412 S CA -0.439 57.784 58.200 0.037 0.000 1.124 412 S CB 1.136 64.346 63.200 0.015 0.000 1.104 412 S HN 0.137 nan 8.310 nan 0.000 0.623 413 L N 2.578 123.831 121.223 0.051 0.000 2.349 413 L HA 0.377 4.723 4.340 0.010 0.000 0.275 413 L C -0.043 176.825 176.870 -0.003 0.000 1.115 413 L CA -0.404 54.395 54.840 -0.068 0.000 0.820 413 L CB 0.425 42.359 42.059 -0.208 0.000 1.135 413 L HN 0.041 nan 8.230 nan 0.000 0.445 414 D N 2.573 122.914 120.400 -0.098 0.000 2.393 414 D HA 0.103 4.749 4.640 0.010 0.000 0.232 414 D C 0.365 176.658 176.300 -0.012 0.000 1.192 414 D CA -0.186 53.820 54.000 0.010 0.000 0.882 414 D CB 0.573 41.359 40.800 -0.022 0.000 1.038 414 D HN 0.208 nan 8.370 nan 0.000 0.499 415 F N 2.372 122.314 119.950 -0.013 0.000 2.795 415 F HA 0.087 4.620 4.527 0.010 0.000 0.303 415 F C 1.585 177.475 175.800 0.149 0.000 1.186 415 F CA -0.026 57.969 58.000 -0.007 0.000 1.415 415 F CB -0.131 38.728 39.000 -0.235 0.000 1.106 415 F HN 0.272 nan 8.300 nan 0.000 0.558 416 N N -0.096 118.734 118.700 0.218 0.000 2.322 416 N HA 0.029 4.775 4.740 0.010 0.000 0.181 416 N C 0.400 175.977 175.510 0.111 0.000 1.088 416 N CA 0.337 53.482 53.050 0.157 0.000 0.885 416 N CB 0.117 38.666 38.487 0.103 0.000 1.013 416 N HN 0.134 nan 8.380 nan 0.000 0.472 417 K N 2.053 122.507 120.400 0.089 0.000 2.765 417 K HA 0.112 4.438 4.320 0.010 0.000 0.246 417 K C -0.186 176.432 176.600 0.029 0.000 1.254 417 K CA -0.161 56.144 56.287 0.030 0.000 1.219 417 K CB 0.237 32.721 32.500 -0.027 0.000 1.747 417 K HN 0.244 nan 8.250 nan 0.000 0.372 418 K N 0.482 120.904 120.400 0.037 0.000 2.126 418 K HA 0.347 4.673 4.320 0.010 0.000 0.257 418 K C -0.111 176.420 176.600 -0.114 0.000 1.007 418 K CA -0.431 55.812 56.287 -0.072 0.000 0.928 418 K CB 1.145 33.530 32.500 -0.191 0.000 1.013 418 K HN 0.096 nan 8.250 nan 0.000 0.473 419 I N 3.474 124.008 120.570 -0.059 0.000 2.537 419 I HA 0.074 4.250 4.170 0.010 0.000 0.276 419 I C 0.556 176.605 176.117 -0.114 0.000 1.063 419 I CA -0.479 60.775 61.300 -0.076 0.000 1.144 419 I CB 0.928 38.929 38.000 0.001 0.000 1.252 419 I HN 0.593 nan 8.210 nan 0.000 0.480 420 L N 4.233 125.171 121.223 -0.476 0.000 2.307 420 L HA 0.138 4.484 4.340 0.010 0.000 0.211 420 L C 0.297 176.817 176.870 -0.584 0.000 1.099 420 L CA 0.573 54.991 54.840 -0.704 0.000 0.816 420 L CB -0.262 41.151 42.059 -1.076 0.000 0.952 420 L HN 0.543 nan 8.230 nan 0.000 0.455 421 H N 0.097 119.114 119.070 -0.087 0.000 2.646 421 H HA 0.496 5.058 4.556 0.010 0.000 0.328 421 H C -0.509 174.759 175.328 -0.101 0.000 0.998 421 H CA -0.359 55.642 56.048 -0.079 0.000 1.225 421 H CB 1.827 31.531 29.762 -0.096 0.000 1.457 421 H HN -0.136 nan 8.280 nan 0.000 0.505 422 T N 1.051 115.618 114.554 0.021 0.000 2.901 422 T HA 0.828 5.184 4.350 0.010 0.000 0.293 422 T C -1.211 173.501 174.700 0.019 0.000 1.084 422 T CA -0.558 61.507 62.100 -0.058 0.000 1.008 422 T CB 1.946 70.763 68.868 -0.085 0.000 1.170 422 T HN 0.779 nan 8.240 nan 0.000 0.509 423 A N 1.839 124.675 122.820 0.027 0.000 2.574 423 A HA 0.669 4.995 4.320 0.010 0.000 0.297 423 A C -2.093 175.743 177.584 0.421 0.000 1.062 423 A CA -0.776 51.386 52.037 0.208 0.000 0.686 423 A CB 1.392 20.439 19.000 0.078 0.000 1.285 423 A HN 0.771 nan 8.150 nan 0.000 0.403 424 W N 3.661 125.190 121.300 0.382 0.000 2.538 424 W HA 0.368 5.034 4.660 0.010 0.000 0.322 424 W C -0.176 176.333 176.519 -0.017 0.000 1.028 424 W CA -0.495 57.004 57.345 0.257 0.000 1.228 424 W CB 0.887 30.481 29.460 0.223 0.000 1.356 424 W HN 0.919 nan 8.180 nan 0.000 0.452 425 H N 7.738 126.622 119.070 -0.309 0.000 3.092 425 H HA -0.072 4.491 4.556 0.010 0.000 0.332 425 H C -1.293 173.987 175.328 -0.080 0.000 1.029 425 H CA 0.275 55.822 56.048 -0.834 0.000 1.376 425 H CB 1.190 30.616 29.762 -0.559 0.000 1.329 425 H HN 0.203 nan 8.280 nan 0.000 0.598 426 P HA -0.063 nan 4.420 nan 0.000 0.226 426 P C 0.248 177.581 177.300 0.056 0.000 1.153 426 P CA 1.311 64.439 63.100 0.048 0.000 0.777 426 P CB 0.560 32.255 31.700 -0.007 0.000 0.794 427 K N -1.239 119.374 120.400 0.355 0.000 2.562 427 K HA 0.228 4.554 4.320 0.010 0.000 0.201 427 K C 0.258 176.845 176.600 -0.023 0.000 1.131 427 K CA 0.019 56.368 56.287 0.104 0.000 1.059 427 K CB 1.445 34.003 32.500 0.097 0.000 0.913 427 K HN 0.110 nan 8.250 nan 0.000 0.563 428 E N 0.351 120.512 120.200 -0.066 0.000 2.450 428 E HA 0.282 4.638 4.350 0.010 0.000 0.272 428 E C -0.669 176.067 176.600 0.225 0.000 0.967 428 E CA -0.713 55.608 56.400 -0.132 0.000 0.818 428 E CB 0.918 30.301 29.700 -0.528 0.000 1.401 428 E HN -0.107 nan 8.360 nan 0.000 0.450 429 N N 1.132 119.950 118.700 0.197 0.000 3.324 429 N HA 0.323 5.069 4.740 0.010 0.000 0.302 429 N C -0.496 175.236 175.510 0.369 0.000 1.360 429 N CA 0.132 53.405 53.050 0.372 0.000 1.190 429 N CB 0.123 38.608 38.487 -0.002 0.000 1.462 429 N HN 0.304 nan 8.380 nan 0.000 0.532 430 I N 0.418 121.165 120.570 0.295 0.000 2.603 430 I HA 0.526 4.702 4.170 0.010 0.000 0.300 430 I C -0.149 175.958 176.117 -0.017 0.000 1.017 430 I CA -0.802 60.617 61.300 0.199 0.000 1.098 430 I CB 2.398 40.488 38.000 0.150 0.000 1.279 430 I HN -0.091 nan 8.210 nan 0.000 0.437 431 I N 3.205 123.728 120.570 -0.079 0.000 2.644 431 I HA 0.485 4.661 4.170 0.010 0.000 0.291 431 I C -0.831 175.160 176.117 -0.210 0.000 1.180 431 I CA -0.476 60.661 61.300 -0.271 0.000 1.040 431 I CB 2.114 39.646 38.000 -0.781 0.000 1.255 431 I HN 0.684 nan 8.210 nan 0.000 0.422 432 A N 7.057 129.812 122.820 -0.109 0.000 2.249 432 A HA 0.748 5.074 4.320 0.010 0.000 0.314 432 A C -1.118 176.253 177.584 -0.356 0.000 1.290 432 A CA -0.386 51.462 52.037 -0.316 0.000 0.893 432 A CB 0.918 19.658 19.000 -0.433 0.000 1.165 432 A HN 0.377 nan 8.150 nan 0.000 0.530 433 V N 2.223 121.861 119.914 -0.461 0.000 2.444 433 V HA 0.656 4.782 4.120 0.010 0.000 0.294 433 V C 0.382 176.324 176.094 -0.254 0.000 1.022 433 V CA -0.405 61.631 62.300 -0.440 0.000 0.850 433 V CB 1.391 32.782 31.823 -0.720 0.000 0.992 433 V HN 1.107 nan 8.190 nan 0.000 0.426 434 A N 3.501 126.218 122.820 -0.172 0.000 2.288 434 A HA 0.778 5.104 4.320 0.010 0.000 0.320 434 A C 0.113 177.669 177.584 -0.048 0.000 1.217 434 A CA -0.298 51.688 52.037 -0.086 0.000 0.840 434 A CB 1.066 20.038 19.000 -0.046 0.000 1.179 434 A HN 0.684 nan 8.150 nan 0.000 0.504 435 T N 0.875 115.441 114.554 0.021 0.000 2.936 435 T HA 0.329 4.685 4.350 0.010 0.000 0.282 435 T C 1.825 176.529 174.700 0.007 0.000 1.003 435 T CA 0.496 62.621 62.100 0.042 0.000 1.005 435 T CB 1.444 70.422 68.868 0.182 0.000 1.097 435 T HN 0.800 nan 8.240 nan 0.000 0.532 436 T N 2.006 116.560 114.554 0.001 0.000 2.531 436 T HA -0.242 4.114 4.350 0.010 0.000 0.261 436 T C 1.771 176.467 174.700 -0.007 0.000 1.141 436 T CA 2.808 64.905 62.100 -0.005 0.000 1.176 436 T CB -0.582 68.289 68.868 0.004 0.000 0.863 436 T HN 0.763 nan 8.240 nan 0.000 0.424 437 N N 1.514 120.211 118.700 -0.004 0.000 2.278 437 N HA 0.039 4.785 4.740 0.010 0.000 0.181 437 N C 0.646 176.119 175.510 -0.062 0.000 1.023 437 N CA 0.585 53.620 53.050 -0.025 0.000 0.862 437 N CB -0.543 37.935 38.487 -0.016 0.000 1.003 437 N HN 0.444 nan 8.380 nan 0.000 0.431 438 N N 0.287 118.936 118.700 -0.086 0.000 2.458 438 N HA 0.323 5.069 4.740 0.010 0.000 0.271 438 N C -1.064 174.285 175.510 -0.269 0.000 1.210 438 N CA -0.565 52.346 53.050 -0.231 0.000 0.978 438 N CB 1.758 39.990 38.487 -0.426 0.000 1.206 438 N HN 0.173 nan 8.380 nan 0.000 0.536 439 L N 1.297 122.270 121.223 -0.418 0.000 2.372 439 L HA 0.413 4.759 4.340 0.010 0.000 0.273 439 L C -1.630 174.878 176.870 -0.604 0.000 0.989 439 L CA -0.557 54.048 54.840 -0.392 0.000 0.841 439 L CB 0.420 42.279 42.059 -0.334 0.000 1.225 439 L HN 0.354 nan 8.230 nan 0.000 0.414 440 Y N 5.019 124.991 120.300 -0.547 0.000 2.352 440 Y HA 0.581 5.137 4.550 0.010 0.000 0.326 440 Y C 0.139 175.421 175.900 -1.030 0.000 1.166 440 Y CA -0.481 57.103 58.100 -0.859 0.000 1.182 440 Y CB 1.458 39.250 38.460 -1.114 0.000 1.216 440 Y HN 0.390 nan 8.280 nan 0.000 0.474 441 I N 4.057 124.100 120.570 -0.878 0.000 2.410 441 I HA 0.286 4.462 4.170 0.010 0.000 0.286 441 I C -1.424 174.349 176.117 -0.574 0.000 1.009 441 I CA -0.525 60.389 61.300 -0.644 0.000 1.111 441 I CB 0.757 38.537 38.000 -0.366 0.000 1.262 441 I HN 0.373 nan 8.210 nan 0.000 0.443 442 F N 4.594 124.448 119.950 -0.160 0.000 2.508 442 F HA 0.606 5.139 4.527 0.010 0.000 0.325 442 F C 0.078 175.973 175.800 0.158 0.000 1.090 442 F CA -0.802 57.169 58.000 -0.049 0.000 0.945 442 F CB 1.821 40.723 39.000 -0.162 0.000 1.156 442 F HN 0.382 nan 8.300 nan 0.000 0.463 443 Q N 0.184 120.312 119.800 0.547 0.000 2.511 443 Q HA 0.535 4.881 4.340 0.010 0.000 0.289 443 Q C -1.812 174.396 176.000 0.347 0.000 1.021 443 Q CA -1.280 54.831 55.803 0.512 0.000 0.785 443 Q CB 2.523 31.430 28.738 0.282 0.000 1.472 443 Q HN 0.539 nan 8.270 nan 0.000 0.411 444 D N -0.229 120.213 120.400 0.069 0.000 2.432 444 D HA 0.467 5.113 4.640 0.010 0.000 0.258 444 D C -0.671 175.618 176.300 -0.018 0.000 1.146 444 D CA -0.515 53.431 54.000 -0.091 0.000 1.015 444 D CB 0.561 41.165 40.800 -0.326 0.000 1.107 444 D HN 0.682 nan 8.370 nan 0.000 0.529 445 K N -0.123 120.255 120.400 -0.037 0.000 2.234 445 K HA 0.560 4.886 4.320 0.010 0.000 0.282 445 K C -0.300 176.277 176.600 -0.039 0.000 1.039 445 K CA -0.726 55.550 56.287 -0.017 0.000 0.928 445 K CB 1.045 33.536 32.500 -0.014 0.000 1.039 445 K HN 0.429 nan 8.250 nan 0.000 0.470 446 V N 0.000 119.896 119.914 -0.029 0.000 2.409 446 V HA 0.000 4.126 4.120 0.010 0.000 0.244 446 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 446 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 446 V HN 0.000 nan 8.190 nan 0.000 0.556