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 1qhu_1_A DATA FIRST_RESID 24 DATA SEQUENCE IEQcSDGWSF DATTLDDNGT MLFFKDEFVW KSHRGIRELI SERWKNFIGP DATA SEQUENCE VDAAFRHGHT SVYLIKGDKV WVYTSXXXXX XXPKSLQDEF PGIPFPLDAA DATA SEQUENCE VEcHRGEcQD EGILFFQGNR KWFWDLTTGT KKERSWPAVG NcTSALRWLG DATA SEQUENCE RYYcFQGNQF LRFNPVSGEV PPGYPLDVRD YFLScPGRGH RSXXXXXXHG DATA SEQUENCE HESTRcDPDL VLSAMVSDNH GATYVFSGSH YWRLDTNRDG WHSWPIAHQW DATA SEQUENCE PQGPSTVDAA FSWEDKLYLI QDTKVYVFLT KGGYTLVNGY PKRLEKELGS DATA SEQUENCE PPVISLEAVD AAFVcPGSSR LHIMAGRRLW WLDLKSGAQA TWTELPWPHE DATA SEQUENCE KVDGALcMEK PLGPNScSTS GPNLYLIHGP NLYcYRHVDK LNAAKNLPQP DATA SEQUENCE QRVSRLLGcT H 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 24 I HA 0.000 nan 4.170 nan 0.000 0.288 24 I C 0.000 175.960 176.117 -0.261 0.000 1.063 24 I CA 0.000 61.209 61.300 -0.151 0.000 1.566 24 I CB 0.000 37.936 38.000 -0.106 0.000 1.214 25 E N 1.467 121.477 120.200 -0.317 0.000 2.239 25 E HA -0.351 4.004 4.350 0.009 0.000 0.240 25 E C 1.490 177.431 176.600 -1.098 0.000 1.079 25 E CA 2.969 59.022 56.400 -0.578 0.000 0.991 25 E CB -0.395 28.966 29.700 -0.565 0.000 0.863 25 E HN 0.700 nan 8.360 nan 0.000 0.491 26 Q N -0.134 118.859 119.800 -1.345 0.000 2.508 26 Q HA -0.124 4.221 4.340 0.009 0.000 0.214 26 Q C 1.779 177.299 176.000 -0.800 0.000 0.979 26 Q CA 1.161 55.975 55.803 -1.649 0.000 0.911 26 Q CB -0.312 27.794 28.738 -1.054 0.000 0.969 26 Q HN 0.336 nan 8.270 nan 0.000 0.504 27 c N 1.379 119.680 118.600 -0.498 0.000 3.070 27 c HA 0.232 4.807 4.570 0.009 0.000 0.280 27 c C 1.277 175.262 174.090 -0.174 0.000 1.264 27 c CA 0.001 56.181 56.329 -0.248 0.000 1.690 27 c CB -0.429 41.974 42.510 -0.178 0.000 2.049 27 c HN 0.555 nan 8.230 nan 0.000 0.636 28 S N 0.701 116.274 115.700 -0.211 0.000 2.617 28 S HA 0.389 4.865 4.470 0.009 0.000 0.269 28 S C -0.880 173.709 174.600 -0.018 0.000 1.292 28 S CA -0.355 57.786 58.200 -0.098 0.000 1.010 28 S CB 0.656 63.797 63.200 -0.099 0.000 0.944 28 S HN 0.377 nan 8.310 nan 0.000 0.536 29 D N 0.379 120.780 120.400 0.003 0.000 2.400 29 D HA 0.450 5.095 4.640 0.009 0.000 0.238 29 D C 1.441 177.771 176.300 0.050 0.000 1.157 29 D CA 1.456 55.470 54.000 0.024 0.000 0.889 29 D CB -0.010 40.797 40.800 0.012 0.000 1.199 29 D HN 0.959 nan 8.370 nan 0.000 0.436 30 G N 0.742 109.571 108.800 0.048 0.000 2.189 30 G HA2 -0.289 3.676 3.960 0.009 0.000 0.267 30 G HA3 -0.289 3.676 3.960 0.009 0.000 0.267 30 G C 0.062 174.993 174.900 0.051 0.000 0.975 30 G CA -0.032 45.090 45.100 0.038 0.000 0.644 30 G HN 0.570 nan 8.290 nan 0.000 0.537 31 W N 1.809 123.025 121.300 -0.141 0.000 2.170 31 W HA 0.517 5.182 4.660 0.009 0.000 0.336 31 W C 0.127 176.505 176.519 -0.234 0.000 1.283 31 W CA 0.671 57.876 57.345 -0.233 0.000 1.224 31 W CB 1.008 30.259 29.460 -0.348 0.000 1.132 31 W HN 0.632 nan 8.180 nan 0.000 0.571 32 S N 4.323 119.370 115.700 -1.088 0.000 2.543 32 S HA 0.499 4.974 4.470 0.009 0.000 0.271 32 S C -1.173 172.884 174.600 -0.904 0.000 1.148 32 S CA -0.838 56.934 58.200 -0.713 0.000 0.914 32 S CB 1.343 64.359 63.200 -0.305 0.000 1.096 32 S HN 0.278 nan 8.310 nan 0.000 0.471 33 F N 1.927 121.732 119.950 -0.242 0.000 2.379 33 F HA 0.405 4.936 4.527 0.006 0.000 0.332 33 F C 1.410 177.209 175.800 -0.002 0.000 1.096 33 F CA -0.834 57.123 58.000 -0.071 0.000 1.105 33 F CB 0.890 40.013 39.000 0.205 0.000 1.189 33 F HN 0.602 nan 8.300 nan 0.000 0.515 34 D N 1.119 121.673 120.400 0.256 0.000 2.149 34 D HA 0.155 4.801 4.640 0.009 0.000 0.201 34 D C 0.434 176.839 176.300 0.176 0.000 0.972 34 D CA 1.072 55.179 54.000 0.178 0.000 0.835 34 D CB 0.214 41.123 40.800 0.182 0.000 0.966 34 D HN 0.436 nan 8.370 nan 0.000 0.476 35 A N -0.668 122.295 122.820 0.239 0.000 2.599 35 A HA 0.646 4.971 4.320 0.009 0.000 0.290 35 A C -0.986 176.664 177.584 0.110 0.000 1.101 35 A CA -0.494 51.624 52.037 0.134 0.000 0.674 35 A CB 1.588 20.618 19.000 0.050 0.000 1.277 35 A HN 0.044 nan 8.150 nan 0.000 0.419 36 T N -1.878 112.642 114.554 -0.055 0.000 2.923 36 T HA 0.830 5.185 4.350 0.009 0.000 0.311 36 T C -0.611 173.963 174.700 -0.210 0.000 1.183 36 T CA -0.161 61.782 62.100 -0.263 0.000 1.020 36 T CB 1.689 70.176 68.868 -0.636 0.000 1.165 36 T HN 1.940 nan 8.240 nan 0.000 0.482 37 T N 0.932 115.336 114.554 -0.251 0.000 2.831 37 T HA 0.494 4.850 4.350 0.009 0.000 0.333 37 T C -1.754 172.835 174.700 -0.186 0.000 1.684 37 T CA -0.764 61.242 62.100 -0.157 0.000 1.049 37 T CB 1.156 69.993 68.868 -0.052 0.000 1.518 37 T HN 0.774 nan 8.240 nan 0.000 0.491 38 L N 3.411 124.567 121.223 -0.112 0.000 2.357 38 L HA 0.503 4.848 4.340 0.009 0.000 0.273 38 L C 0.420 177.267 176.870 -0.039 0.000 1.080 38 L CA -0.682 54.114 54.840 -0.074 0.000 0.803 38 L CB 1.091 43.139 42.059 -0.017 0.000 1.174 38 L HN 0.817 nan 8.230 nan 0.000 0.443 39 D N 0.028 120.424 120.400 -0.007 0.000 2.539 39 D HA 0.018 4.663 4.640 0.009 0.000 0.276 39 D C 0.423 176.698 176.300 -0.041 0.000 1.206 39 D CA -0.482 53.546 54.000 0.047 0.000 1.081 39 D CB 0.350 41.238 40.800 0.147 0.000 1.142 39 D HN 0.570 nan 8.370 nan 0.000 0.595 40 D N -1.267 119.128 120.400 -0.007 0.000 2.378 40 D HA -0.135 4.510 4.640 0.009 0.000 0.222 40 D C 0.266 176.571 176.300 0.009 0.000 0.980 40 D CA 0.453 54.415 54.000 -0.063 0.000 0.907 40 D CB -0.657 40.179 40.800 0.060 0.000 0.899 40 D HN 0.432 nan 8.370 nan 0.000 0.527 41 N N -0.382 118.338 118.700 0.034 0.000 2.205 41 N HA 0.260 5.005 4.740 0.009 0.000 0.201 41 N C 0.912 176.473 175.510 0.085 0.000 1.128 41 N CA 0.297 53.391 53.050 0.073 0.000 0.867 41 N CB 1.090 39.611 38.487 0.056 0.000 0.996 41 N HN 0.240 nan 8.380 nan 0.000 0.503 42 G N 0.536 109.369 108.800 0.055 0.000 2.136 42 G HA2 -0.259 3.706 3.960 0.009 0.000 0.242 42 G HA3 -0.259 3.706 3.960 0.009 0.000 0.242 42 G C 0.015 174.976 174.900 0.101 0.000 0.989 42 G CA 0.202 45.359 45.100 0.097 0.000 0.682 42 G HN 0.280 nan 8.290 nan 0.000 0.522 43 T N 1.530 116.120 114.554 0.060 0.000 2.875 43 T HA 0.626 4.981 4.350 0.009 0.000 0.284 43 T C 0.787 175.479 174.700 -0.014 0.000 0.995 43 T CA -0.383 61.747 62.100 0.050 0.000 1.060 43 T CB 1.472 70.363 68.868 0.039 0.000 0.967 43 T HN 0.230 nan 8.240 nan 0.000 0.476 44 M N 3.291 122.857 119.600 -0.057 0.000 2.200 44 M HA 0.304 4.789 4.480 0.009 0.000 0.355 44 M C -0.845 175.232 176.300 -0.371 0.000 1.283 44 M CA 0.045 55.188 55.300 -0.262 0.000 1.124 44 M CB 0.169 32.614 32.600 -0.259 0.000 1.625 44 M HN 0.369 nan 8.290 nan 0.000 0.463 45 L N 4.480 125.364 121.223 -0.565 0.000 2.356 45 L HA 0.526 4.871 4.340 0.009 0.000 0.277 45 L C -1.348 175.037 176.870 -0.809 0.000 0.996 45 L CA -0.500 54.021 54.840 -0.532 0.000 0.822 45 L CB 1.493 43.295 42.059 -0.428 0.000 1.256 45 L HN 0.544 nan 8.230 nan 0.000 0.413 46 F N 2.735 122.380 119.950 -0.508 0.000 2.382 46 F HA 0.480 5.012 4.527 0.008 0.000 0.361 46 F C -0.239 175.366 175.800 -0.325 0.000 1.109 46 F CA -0.424 57.155 58.000 -0.701 0.000 1.031 46 F CB 0.935 39.121 39.000 -1.355 0.000 1.234 46 F HN 0.153 nan 8.300 nan 0.000 0.445 47 F N 2.576 122.645 119.950 0.198 0.000 2.399 47 F HA 0.665 5.198 4.527 0.009 0.000 0.334 47 F C 0.034 176.183 175.800 0.582 0.000 1.097 47 F CA -0.858 57.387 58.000 0.409 0.000 1.076 47 F CB 1.700 40.812 39.000 0.187 0.000 1.162 47 F HN 0.176 nan 8.300 nan 0.000 0.495 48 K N 2.515 123.460 120.400 0.907 0.000 2.589 48 K HA 0.329 4.654 4.320 0.009 0.000 0.253 48 K C -0.629 176.347 176.600 0.626 0.000 0.974 48 K CA -0.414 56.264 56.287 0.652 0.000 0.835 48 K CB 0.826 33.614 32.500 0.481 0.000 1.272 48 K HN 0.594 nan 8.250 nan 0.000 0.444 49 D N 2.336 122.962 120.400 0.376 0.000 3.845 49 D HA -0.255 4.390 4.640 0.009 0.000 0.144 49 D C 0.179 176.658 176.300 0.299 0.000 0.889 49 D CA 2.028 56.215 54.000 0.313 0.000 1.096 49 D CB -0.398 40.613 40.800 0.352 0.000 0.515 49 D HN 0.723 nan 8.370 nan 0.000 0.525 50 E N -0.116 120.257 120.200 0.288 0.000 2.474 50 E HA 0.274 4.629 4.350 0.009 0.000 0.195 50 E C 0.214 176.710 176.600 -0.174 0.000 1.039 50 E CA 0.094 56.504 56.400 0.016 0.000 0.881 50 E CB 0.149 29.734 29.700 -0.191 0.000 0.970 50 E HN 0.197 nan 8.360 nan 0.000 0.486 51 F N -0.387 119.677 119.950 0.191 0.000 2.509 51 F HA 0.570 5.102 4.527 0.009 0.000 0.334 51 F C -0.074 175.814 175.800 0.146 0.000 1.060 51 F CA -1.459 56.552 58.000 0.017 0.000 0.997 51 F CB 1.299 40.082 39.000 -0.361 0.000 1.271 51 F HN -0.289 nan 8.300 nan 0.000 0.488 52 V N 1.795 121.753 119.914 0.073 0.000 2.733 52 V HA 0.419 4.544 4.120 0.009 0.000 0.306 52 V C -1.861 174.185 176.094 -0.079 0.000 1.084 52 V CA -0.658 61.659 62.300 0.029 0.000 0.905 52 V CB 1.739 33.457 31.823 -0.175 0.000 1.010 52 V HN 0.671 nan 8.190 nan 0.000 0.424 53 W N 5.700 127.038 121.300 0.063 0.000 2.376 53 W HA 0.548 5.213 4.660 0.009 0.000 0.312 53 W C -0.340 176.217 176.519 0.063 0.000 1.060 53 W CA -0.828 56.579 57.345 0.104 0.000 1.221 53 W CB 2.162 31.743 29.460 0.202 0.000 1.281 53 W HN 0.479 nan 8.180 nan 0.000 0.456 54 K N 2.792 123.297 120.400 0.174 0.000 2.206 54 K HA 0.412 4.738 4.320 0.009 0.000 0.264 54 K C 0.289 176.974 176.600 0.141 0.000 0.967 54 K CA -0.186 56.168 56.287 0.112 0.000 0.844 54 K CB 1.863 34.376 32.500 0.021 0.000 1.099 54 K HN 0.596 nan 8.250 nan 0.000 0.441 55 S N 0.631 116.440 115.700 0.183 0.000 3.756 55 S HA -0.266 4.209 4.470 0.009 0.000 0.640 55 S C 1.030 175.767 174.600 0.229 0.000 2.059 55 S CA 0.963 59.275 58.200 0.187 0.000 2.224 55 S CB -0.726 62.507 63.200 0.055 0.000 0.327 55 S HN 1.038 nan 8.310 nan 0.000 1.789 56 H N 0.560 119.735 119.070 0.175 0.000 2.423 56 H HA 0.229 4.792 4.556 0.012 0.000 0.297 56 H C 1.861 177.222 175.328 0.056 0.000 1.075 56 H CA 1.293 57.406 56.048 0.108 0.000 1.342 56 H CB -0.367 29.445 29.762 0.082 0.000 1.395 56 H HN 0.632 nan 8.280 nan 0.000 0.530 57 R N 0.546 120.695 120.500 -0.585 0.000 2.285 57 R HA 0.100 4.445 4.340 0.009 0.000 0.213 57 R C 1.333 177.589 176.300 -0.074 0.000 1.068 57 R CA 0.671 56.593 56.100 -0.296 0.000 1.004 57 R CB -0.091 30.035 30.300 -0.291 0.000 0.873 57 R HN 0.609 nan 8.270 nan 0.000 0.467 58 G N 1.391 110.200 108.800 0.016 0.000 2.246 58 G HA2 -0.281 3.684 3.960 0.009 0.000 0.273 58 G HA3 -0.281 3.684 3.960 0.009 0.000 0.273 58 G C 0.007 175.023 174.900 0.194 0.000 1.055 58 G CA -0.171 45.046 45.100 0.195 0.000 0.851 58 G HN 0.311 nan 8.290 nan 0.000 0.500 59 I N 0.738 121.350 120.570 0.069 0.000 2.576 59 I HA 0.090 4.265 4.170 0.009 0.000 0.288 59 I C 1.359 177.441 176.117 -0.058 0.000 1.126 59 I CA 0.074 61.375 61.300 0.001 0.000 1.362 59 I CB 0.248 38.237 38.000 -0.018 0.000 1.419 59 I HN 0.161 nan 8.210 nan 0.000 0.533 60 R N 7.413 127.823 120.500 -0.151 0.000 2.410 60 R HA 0.381 4.726 4.340 0.009 0.000 0.288 60 R C -0.458 175.739 176.300 -0.172 0.000 1.051 60 R CA -0.259 55.630 56.100 -0.351 0.000 1.021 60 R CB 1.039 31.041 30.300 -0.497 0.000 1.032 60 R HN 0.773 nan 8.270 nan 0.000 0.481 61 E N 2.579 122.699 120.200 -0.132 0.000 2.401 61 E HA 0.143 4.498 4.350 0.009 0.000 0.280 61 E C -1.461 175.122 176.600 -0.030 0.000 1.039 61 E CA -1.034 55.350 56.400 -0.028 0.000 0.814 61 E CB 0.686 30.342 29.700 -0.073 0.000 1.275 61 E HN 0.157 nan 8.360 nan 0.000 0.448 62 L N 2.714 123.849 121.223 -0.146 0.000 2.462 62 L HA 0.168 4.513 4.340 0.009 0.000 0.272 62 L C 1.287 178.058 176.870 -0.165 0.000 1.166 62 L CA 0.333 54.929 54.840 -0.408 0.000 0.880 62 L CB 0.027 41.870 42.059 -0.360 0.000 1.142 62 L HN 0.775 nan 8.230 nan 0.000 0.473 63 I N 1.868 122.397 120.570 -0.069 0.000 2.185 63 I HA -0.385 3.790 4.170 0.009 0.000 0.246 63 I C 2.047 178.269 176.117 0.175 0.000 1.088 63 I CA 1.777 63.219 61.300 0.237 0.000 1.347 63 I CB -0.301 37.900 38.000 0.335 0.000 1.041 63 I HN 0.887 nan 8.210 nan 0.000 0.415 64 S N 0.529 116.244 115.700 0.025 0.000 2.595 64 S HA -0.165 4.310 4.470 0.009 0.000 0.235 64 S C 1.561 176.134 174.600 -0.046 0.000 0.974 64 S CA 1.099 59.304 58.200 0.008 0.000 0.942 64 S CB -0.406 62.769 63.200 -0.042 0.000 0.766 64 S HN 0.696 nan 8.310 nan 0.000 0.536 65 E N 1.083 121.228 120.200 -0.093 0.000 2.190 65 E HA 0.119 4.474 4.350 0.009 0.000 0.191 65 E C 2.190 178.664 176.600 -0.210 0.000 0.978 65 E CA 0.171 56.495 56.400 -0.128 0.000 0.839 65 E CB -0.152 29.477 29.700 -0.119 0.000 0.787 65 E HN 0.283 nan 8.360 nan 0.000 0.473 66 R N 0.022 120.307 120.500 -0.358 0.000 2.102 66 R HA 0.115 4.460 4.340 0.009 0.000 0.208 66 R C -0.023 175.868 176.300 -0.682 0.000 1.131 66 R CA 0.683 56.387 56.100 -0.661 0.000 1.054 66 R CB -0.219 29.435 30.300 -1.077 0.000 0.954 66 R HN 0.246 nan 8.270 nan 0.000 0.465 67 W N 4.401 125.589 121.300 -0.185 0.000 1.438 67 W HA 0.295 4.960 4.660 0.007 0.000 0.455 67 W C -0.057 176.409 176.519 -0.089 0.000 0.656 67 W CA -0.615 56.542 57.345 -0.314 0.000 2.049 67 W CB -0.125 29.059 29.460 -0.460 0.000 1.683 67 W HN -0.343 nan 8.180 nan 0.000 0.228 68 K N 2.135 122.578 120.400 0.072 0.000 2.453 68 K HA -0.143 4.182 4.320 0.009 0.000 0.280 68 K C 0.757 177.489 176.600 0.219 0.000 1.045 68 K CA 0.860 57.210 56.287 0.105 0.000 1.059 68 K CB 0.368 32.907 32.500 0.064 0.000 0.901 68 K HN 0.563 nan 8.250 nan 0.000 0.475 69 N N 1.294 120.094 118.700 0.168 0.000 2.949 69 N HA -0.212 4.534 4.740 0.009 0.000 0.180 69 N C -0.669 174.941 175.510 0.167 0.000 1.101 69 N CA 0.466 53.626 53.050 0.183 0.000 1.016 69 N CB -1.125 37.510 38.487 0.246 0.000 0.978 69 N HN 0.461 nan 8.380 nan 0.000 0.558 70 F N 1.691 121.624 119.950 -0.027 0.000 2.385 70 F HA 0.671 5.203 4.527 0.009 0.000 0.336 70 F C -0.338 175.316 175.800 -0.244 0.000 1.100 70 F CA -0.486 57.335 58.000 -0.297 0.000 1.116 70 F CB 0.606 39.348 39.000 -0.429 0.000 1.166 70 F HN -0.039 nan 8.300 nan 0.000 0.511 71 I N 3.966 123.864 120.570 -1.121 0.000 2.647 71 I HA 0.751 4.926 4.170 0.009 0.000 0.295 71 I C 0.256 175.773 176.117 -0.999 0.000 1.078 71 I CA -0.831 60.013 61.300 -0.760 0.000 1.048 71 I CB 0.817 38.571 38.000 -0.410 0.000 1.239 71 I HN 0.863 nan 8.210 nan 0.000 0.421 72 G N 6.267 114.761 108.800 -0.510 0.000 2.631 72 G HA2 -0.016 3.949 3.960 0.009 0.000 0.504 72 G HA3 -0.016 3.949 3.960 0.009 0.000 0.504 72 G C -3.171 171.645 174.900 -0.140 0.000 1.306 72 G CA -1.061 43.858 45.100 -0.300 0.000 0.897 72 G HN 0.493 nan 8.290 nan 0.000 0.520 73 P HA 0.481 nan 4.420 nan 0.000 0.275 73 P C 0.112 177.467 177.300 0.092 0.000 1.227 73 P CA -0.254 62.894 63.100 0.079 0.000 0.781 73 P CB 1.359 33.105 31.700 0.077 0.000 0.906 74 V N 3.326 123.297 119.914 0.095 0.000 2.546 74 V HA 0.066 4.192 4.120 0.009 0.000 0.284 74 V C 1.109 177.222 176.094 0.033 0.000 1.050 74 V CA 0.405 62.705 62.300 0.000 0.000 0.981 74 V CB 0.814 32.420 31.823 -0.361 0.000 0.990 74 V HN 0.483 nan 8.190 nan 0.000 0.474 75 D N 2.080 122.516 120.400 0.059 0.000 2.259 75 D HA 0.376 5.021 4.640 0.009 0.000 0.216 75 D C 0.522 176.875 176.300 0.088 0.000 0.961 75 D CA 1.273 55.327 54.000 0.090 0.000 0.878 75 D CB 0.478 41.350 40.800 0.121 0.000 1.009 75 D HN 0.722 nan 8.370 nan 0.000 0.490 76 A N -0.571 122.291 122.820 0.070 0.000 2.606 76 A HA 0.828 5.154 4.320 0.009 0.000 0.293 76 A C -1.573 176.022 177.584 0.018 0.000 1.082 76 A CA -0.196 51.899 52.037 0.098 0.000 0.685 76 A CB 1.707 20.839 19.000 0.220 0.000 1.284 76 A HN 0.103 nan 8.150 nan 0.000 0.408 77 A N 0.148 122.988 122.820 0.033 0.000 2.572 77 A HA 0.997 5.322 4.320 0.009 0.000 0.295 77 A C -1.060 176.592 177.584 0.115 0.000 1.072 77 A CA -0.259 51.738 52.037 -0.068 0.000 0.691 77 A CB 1.019 19.906 19.000 -0.188 0.000 1.291 77 A HN 2.234 nan 8.150 nan 0.000 0.404 78 F N -0.923 119.003 119.950 -0.040 0.000 2.725 78 F HA 0.752 5.284 4.527 0.008 0.000 0.309 78 F C -1.010 174.778 175.800 -0.021 0.000 1.132 78 F CA -0.816 57.141 58.000 -0.071 0.000 0.957 78 F CB 1.268 40.188 39.000 -0.133 0.000 1.286 78 F HN 0.732 nan 8.300 nan 0.000 0.440 79 R N 1.956 122.525 120.500 0.115 0.000 2.393 79 R HA 0.583 4.928 4.340 0.009 0.000 0.310 79 R C -1.913 174.478 176.300 0.151 0.000 0.968 79 R CA -0.506 55.645 56.100 0.084 0.000 0.867 79 R CB 1.029 31.347 30.300 0.029 0.000 1.124 79 R HN 1.061 nan 8.270 nan 0.000 0.450 80 H N 1.423 120.657 119.070 0.273 0.000 2.759 80 H HA 0.305 4.866 4.556 0.009 0.000 0.354 80 H C 0.308 175.785 175.328 0.248 0.000 1.074 80 H CA 0.215 56.430 56.048 0.278 0.000 1.226 80 H CB 2.197 32.123 29.762 0.272 0.000 1.648 80 H HN 0.959 nan 8.280 nan 0.000 0.529 81 G N 2.401 111.490 108.800 0.483 0.000 2.159 81 G HA2 -0.358 3.608 3.960 0.009 0.000 0.256 81 G HA3 -0.358 3.608 3.960 0.009 0.000 0.256 81 G C 0.516 175.625 174.900 0.349 0.000 0.977 81 G CA 0.621 45.902 45.100 0.302 0.000 0.652 81 G HN 1.020 nan 8.290 nan 0.000 0.531 82 H N -1.050 118.166 119.070 0.243 0.000 3.612 82 H HA -0.309 4.252 4.556 0.008 0.000 0.212 82 H C 1.684 177.111 175.328 0.164 0.000 1.041 82 H CA 3.277 59.439 56.048 0.189 0.000 1.205 82 H CB -1.337 28.524 29.762 0.165 0.000 1.159 82 H HN 1.327 nan 8.280 nan 0.000 0.323 83 T N -3.931 110.760 114.554 0.228 0.000 2.964 83 T HA 0.325 4.680 4.350 0.009 0.000 0.250 83 T C 0.637 175.440 174.700 0.172 0.000 0.982 83 T CA 0.483 62.696 62.100 0.188 0.000 0.959 83 T CB 0.470 69.449 68.868 0.185 0.000 1.141 83 T HN 0.150 nan 8.240 nan 0.000 0.494 84 S N 0.971 116.791 115.700 0.201 0.000 2.509 84 S HA 0.741 5.217 4.470 0.009 0.000 0.297 84 S C -0.827 173.889 174.600 0.194 0.000 1.118 84 S CA -0.619 57.697 58.200 0.194 0.000 1.074 84 S CB 2.038 65.360 63.200 0.202 0.000 1.038 84 S HN 0.262 nan 8.310 nan 0.000 0.498 85 V N 3.561 123.556 119.914 0.135 0.000 2.409 85 V HA 0.354 4.480 4.120 0.009 0.000 0.291 85 V C -1.455 174.591 176.094 -0.081 0.000 1.020 85 V CA -0.604 61.701 62.300 0.009 0.000 0.848 85 V CB 0.731 32.488 31.823 -0.110 0.000 0.990 85 V HN 0.799 nan 8.190 nan 0.000 0.430 86 Y N 5.507 125.529 120.300 -0.464 0.000 2.341 86 Y HA 0.581 5.136 4.550 0.008 0.000 0.340 86 Y C 0.132 175.727 175.900 -0.509 0.000 0.997 86 Y CA -0.765 57.012 58.100 -0.539 0.000 1.149 86 Y CB 1.246 39.066 38.460 -1.067 0.000 1.171 86 Y HN 0.405 nan 8.280 nan 0.000 0.494 87 L N 5.909 126.988 121.223 -0.239 0.000 2.305 87 L HA 0.559 4.904 4.340 0.009 0.000 0.284 87 L C -0.657 176.194 176.870 -0.031 0.000 1.013 87 L CA -0.509 54.089 54.840 -0.404 0.000 0.819 87 L CB 1.266 42.752 42.059 -0.956 0.000 1.227 87 L HN 0.502 nan 8.230 nan 0.000 0.417 88 I N 3.891 124.491 120.570 0.051 0.000 2.377 88 I HA 0.453 4.628 4.170 0.009 0.000 0.293 88 I C -0.217 176.050 176.117 0.251 0.000 0.987 88 I CA -0.557 60.883 61.300 0.234 0.000 1.185 88 I CB 1.824 39.944 38.000 0.200 0.000 1.341 88 I HN 0.551 nan 8.210 nan 0.000 0.455 89 K N 4.910 125.553 120.400 0.406 0.000 2.619 89 K HA 0.482 4.807 4.320 0.009 0.000 0.251 89 K C 0.223 176.977 176.600 0.257 0.000 0.987 89 K CA 0.125 56.604 56.287 0.320 0.000 0.844 89 K CB 1.518 34.200 32.500 0.303 0.000 1.237 89 K HN 0.859 nan 8.250 nan 0.000 0.447 90 G N 4.280 113.164 108.800 0.140 0.000 2.675 90 G HA2 -0.389 3.576 3.960 0.009 0.000 0.312 90 G HA3 -0.389 3.576 3.960 0.009 0.000 0.312 90 G C 0.160 175.000 174.900 -0.101 0.000 1.186 90 G CA 0.869 46.009 45.100 0.066 0.000 0.965 90 G HN 0.825 nan 8.290 nan 0.000 0.548 91 D N 1.047 121.248 120.400 -0.331 0.000 2.479 91 D HA 0.271 4.916 4.640 0.009 0.000 0.218 91 D C 0.582 176.651 176.300 -0.385 0.000 1.177 91 D CA 0.260 53.836 54.000 -0.707 0.000 0.830 91 D CB 0.163 40.176 40.800 -1.311 0.000 1.014 91 D HN 0.636 nan 8.370 nan 0.000 0.503 92 K N 0.140 120.428 120.400 -0.187 0.000 2.281 92 K HA 0.681 5.006 4.320 0.009 0.000 0.242 92 K C -0.738 175.755 176.600 -0.177 0.000 0.971 92 K CA -1.091 55.021 56.287 -0.292 0.000 0.834 92 K CB 3.135 35.348 32.500 -0.480 0.000 1.181 92 K HN -0.166 nan 8.250 nan 0.000 0.435 93 V N 0.382 120.087 119.914 -0.348 0.000 2.656 93 V HA 0.441 4.566 4.120 0.009 0.000 0.307 93 V C -1.028 174.878 176.094 -0.314 0.000 1.051 93 V CA -1.012 61.242 62.300 -0.077 0.000 0.893 93 V CB 1.868 33.745 31.823 0.091 0.000 0.999 93 V HN 0.713 nan 8.190 nan 0.000 0.426 94 W N 2.849 124.051 121.300 -0.164 0.000 2.424 94 W HA 0.644 5.309 4.660 0.009 0.000 0.318 94 W C -1.097 175.088 176.519 -0.557 0.000 1.016 94 W CA -0.668 56.479 57.345 -0.330 0.000 1.268 94 W CB 2.224 31.567 29.460 -0.195 0.000 1.297 94 W HN 0.346 nan 8.180 nan 0.000 0.428 95 V N 4.409 123.983 119.914 -0.568 0.000 2.394 95 V HA 0.324 4.450 4.120 0.009 0.000 0.282 95 V C -0.967 174.755 176.094 -0.619 0.000 1.031 95 V CA -0.670 61.206 62.300 -0.708 0.000 0.881 95 V CB 0.938 32.245 31.823 -0.860 0.000 0.982 95 V HN 0.272 nan 8.190 nan 0.000 0.451 96 Y N 2.480 122.703 120.300 -0.128 0.000 2.338 96 Y HA 0.544 5.100 4.550 0.009 0.000 0.328 96 Y C 0.768 176.715 175.900 0.079 0.000 0.965 96 Y CA -0.781 57.347 58.100 0.048 0.000 1.208 96 Y CB 1.816 40.430 38.460 0.255 0.000 1.132 96 Y HN 0.753 nan 8.280 nan 0.000 0.469 97 T N -1.317 113.340 114.554 0.171 0.000 2.912 97 T HA 0.667 5.022 4.350 0.009 0.000 0.280 97 T C 0.465 175.250 174.700 0.142 0.000 0.989 97 T CA -0.828 61.355 62.100 0.138 0.000 0.995 97 T CB 1.309 70.222 68.868 0.076 0.000 1.077 97 T HN 0.544 nan 8.240 nan 0.000 0.531 107 K N 0.610 120.691 120.400 -0.530 0.000 2.221 107 K HA 0.772 5.097 4.320 0.009 0.000 0.243 107 K C -0.036 176.359 176.600 -0.343 0.000 0.968 107 K CA -0.872 55.206 56.287 -0.350 0.000 0.846 107 K CB 2.061 34.394 32.500 -0.278 0.000 1.141 107 K HN 0.488 nan 8.250 nan 0.000 0.434 108 S N 1.172 116.712 115.700 -0.266 0.000 2.562 108 S HA 0.121 4.596 4.470 0.009 0.000 0.275 108 S C 0.970 175.443 174.600 -0.211 0.000 1.281 108 S CA -0.800 57.249 58.200 -0.251 0.000 1.045 108 S CB 1.066 64.136 63.200 -0.217 0.000 0.962 108 S HN 0.515 nan 8.310 nan 0.000 0.503 109 L N 2.019 123.118 121.223 -0.207 0.000 2.042 109 L HA -0.116 4.229 4.340 0.009 0.000 0.210 109 L C 2.395 179.186 176.870 -0.133 0.000 1.076 109 L CA 1.921 56.683 54.840 -0.130 0.000 0.749 109 L CB -1.308 40.640 42.059 -0.186 0.000 0.893 109 L HN 0.764 nan 8.230 nan 0.000 0.432 110 Q N -0.827 118.893 119.800 -0.134 0.000 2.234 110 Q HA -0.175 4.170 4.340 0.009 0.000 0.206 110 Q C 1.654 177.601 176.000 -0.088 0.000 0.980 110 Q CA 1.676 57.435 55.803 -0.073 0.000 0.869 110 Q CB -0.202 28.513 28.738 -0.040 0.000 0.912 110 Q HN 0.516 nan 8.270 nan 0.000 0.436 111 D N -0.625 119.699 120.400 -0.128 0.000 2.259 111 D HA -0.046 4.600 4.640 0.009 0.000 0.216 111 D C 1.490 177.686 176.300 -0.172 0.000 0.961 111 D CA 0.588 54.513 54.000 -0.124 0.000 0.878 111 D CB 0.087 40.810 40.800 -0.128 0.000 1.009 111 D HN 0.147 nan 8.370 nan 0.000 0.490 112 E N -0.587 119.445 120.200 -0.280 0.000 2.060 112 E HA 0.018 4.373 4.350 0.009 0.000 0.189 112 E C -0.026 176.080 176.600 -0.822 0.000 0.974 112 E CA 0.636 56.716 56.400 -0.535 0.000 0.808 112 E CB 0.168 29.539 29.700 -0.548 0.000 0.768 112 E HN 0.068 nan 8.360 nan 0.000 0.453 113 F N 0.767 120.491 119.950 -0.376 0.000 2.471 113 F HA 0.368 4.900 4.527 0.009 0.000 0.318 113 F C -2.281 173.177 175.800 -0.569 0.000 1.308 113 F CA -2.912 54.572 58.000 -0.859 0.000 1.162 113 F CB 0.869 39.241 39.000 -1.047 0.000 1.383 113 F HN -0.189 nan 8.300 nan 0.000 0.552 114 P HA 0.153 nan 4.420 nan 0.000 0.262 114 P C 1.038 178.388 177.300 0.084 0.000 1.182 114 P CA 1.229 64.360 63.100 0.050 0.000 0.761 114 P CB 0.773 32.549 31.700 0.128 0.000 0.795 115 G N 2.857 111.641 108.800 -0.027 0.000 2.217 115 G HA2 -0.205 3.760 3.960 0.009 0.000 0.246 115 G HA3 -0.205 3.760 3.960 0.009 0.000 0.246 115 G C 0.151 174.879 174.900 -0.287 0.000 0.990 115 G CA -0.495 44.550 45.100 -0.092 0.000 0.627 115 G HN 0.466 nan 8.290 nan 0.000 0.522 116 I N 2.794 123.160 120.570 -0.341 0.000 2.416 116 I HA 0.316 4.492 4.170 0.009 0.000 0.288 116 I C -1.494 174.338 176.117 -0.476 0.000 1.051 116 I CA -2.548 58.386 61.300 -0.609 0.000 1.375 116 I CB 0.514 38.060 38.000 -0.757 0.000 1.407 116 I HN -0.065 nan 8.210 nan 0.000 0.516 117 P HA 0.324 nan 4.420 nan 0.000 0.272 117 P C -0.972 176.219 177.300 -0.182 0.000 1.240 117 P CA 0.014 62.871 63.100 -0.405 0.000 0.791 117 P CB 0.489 31.983 31.700 -0.343 0.000 0.978 118 F N -1.985 117.891 119.950 -0.124 0.000 2.631 118 F HA 0.706 5.238 4.527 0.008 0.000 0.308 118 F C -2.970 172.819 175.800 -0.019 0.000 1.097 118 F CA -3.177 54.780 58.000 -0.070 0.000 0.952 118 F CB -0.623 38.330 39.000 -0.078 0.000 1.307 118 F HN 0.070 nan 8.300 nan 0.000 0.450 119 P HA 0.336 nan 4.420 nan 0.000 0.267 119 P C -0.749 176.646 177.300 0.158 0.000 1.205 119 P CA -0.113 63.116 63.100 0.216 0.000 0.765 119 P CB 0.694 32.489 31.700 0.160 0.000 0.828 120 L N 2.168 123.487 121.223 0.160 0.000 2.439 120 L HA 0.196 4.541 4.340 0.009 0.000 0.261 120 L C 1.297 178.272 176.870 0.175 0.000 1.153 120 L CA 0.023 54.964 54.840 0.167 0.000 0.808 120 L CB 0.478 42.635 42.059 0.164 0.000 1.126 120 L HN 0.358 nan 8.230 nan 0.000 0.460 121 D N 0.330 120.855 120.400 0.209 0.000 2.380 121 D HA 0.328 4.973 4.640 0.009 0.000 0.212 121 D C 0.102 176.513 176.300 0.185 0.000 1.021 121 D CA 0.599 54.705 54.000 0.176 0.000 0.884 121 D CB 1.019 41.916 40.800 0.161 0.000 1.001 121 D HN 0.544 nan 8.370 nan 0.000 0.506 122 A N -0.221 122.766 122.820 0.278 0.000 2.583 122 A HA 0.703 5.028 4.320 0.009 0.000 0.292 122 A C -1.772 176.076 177.584 0.440 0.000 1.045 122 A CA -0.118 52.075 52.037 0.260 0.000 0.672 122 A CB 1.192 20.238 19.000 0.078 0.000 1.283 122 A HN 0.074 nan 8.150 nan 0.000 0.419 123 A N -0.118 122.896 122.820 0.324 0.000 2.574 123 A HA 0.830 5.155 4.320 0.009 0.000 0.297 123 A C -1.245 176.420 177.584 0.135 0.000 1.062 123 A CA -0.177 51.992 52.037 0.219 0.000 0.686 123 A CB 1.489 20.605 19.000 0.194 0.000 1.285 123 A HN 2.110 nan 8.150 nan 0.000 0.403 124 V N 1.140 121.063 119.914 0.015 0.000 2.777 124 V HA 0.500 4.625 4.120 0.009 0.000 0.306 124 V C -0.195 175.842 176.094 -0.095 0.000 1.112 124 V CA -1.016 61.326 62.300 0.069 0.000 0.917 124 V CB 1.652 33.648 31.823 0.289 0.000 1.018 124 V HN 1.045 nan 8.190 nan 0.000 0.426 125 E N 1.616 121.741 120.200 -0.126 0.000 2.415 125 E HA 0.181 4.536 4.350 0.009 0.000 0.262 125 E C -0.714 175.983 176.600 0.161 0.000 1.038 125 E CA -0.178 56.087 56.400 -0.225 0.000 0.921 125 E CB 1.533 30.923 29.700 -0.517 0.000 0.950 125 E HN 0.656 nan 8.360 nan 0.000 0.438 126 c N 3.994 122.763 118.600 0.282 0.000 2.407 126 c HA 0.280 4.855 4.570 0.009 0.000 0.328 126 c C -0.838 173.516 174.090 0.439 0.000 1.137 126 c CA -0.571 55.996 56.329 0.398 0.000 1.390 126 c CB -0.608 42.072 42.510 0.283 0.000 1.989 126 c HN 0.689 nan 8.230 nan 0.000 0.432 127 H N 2.557 121.765 119.070 0.231 0.000 2.732 127 H HA 0.291 4.853 4.556 0.010 0.000 0.351 127 H C 0.616 175.971 175.328 0.044 0.000 1.090 127 H CA 0.504 56.647 56.048 0.159 0.000 1.431 127 H CB 0.542 30.378 29.762 0.124 0.000 1.447 127 H HN 0.615 nan 8.280 nan 0.000 0.582 128 R N 1.149 121.692 120.500 0.072 0.000 2.489 128 R HA 0.225 4.570 4.340 0.009 0.000 0.287 128 R C 0.824 176.948 176.300 -0.293 0.000 1.053 128 R CA 1.123 57.185 56.100 -0.063 0.000 1.036 128 R CB -0.157 30.130 30.300 -0.022 0.000 0.966 128 R HN 1.008 nan 8.270 nan 0.000 0.432 129 G N 3.299 111.802 108.800 -0.496 0.000 2.349 129 G HA2 -0.259 3.706 3.960 0.009 0.000 0.213 129 G HA3 -0.259 3.706 3.960 0.009 0.000 0.213 129 G C 0.732 175.397 174.900 -0.392 0.000 1.044 129 G CA 0.253 44.846 45.100 -0.845 0.000 0.633 129 G HN 0.646 nan 8.290 nan 0.000 0.506 130 E N -0.674 119.396 120.200 -0.217 0.000 2.162 130 E HA 0.293 4.648 4.350 0.009 0.000 0.193 130 E C 1.055 177.510 176.600 -0.242 0.000 0.953 130 E CA 0.731 57.022 56.400 -0.182 0.000 0.849 130 E CB 0.446 30.159 29.700 0.022 0.000 0.810 130 E HN 0.454 nan 8.360 nan 0.000 0.470 131 c N 0.304 118.793 118.600 -0.185 0.000 2.423 131 c HA 0.187 4.763 4.570 0.009 0.000 0.378 131 c C 1.658 175.625 174.090 -0.203 0.000 1.244 131 c CA -0.483 55.715 56.329 -0.219 0.000 1.978 131 c CB 1.377 43.792 42.510 -0.158 0.000 2.252 131 c HN 0.380 nan 8.230 nan 0.000 0.526 132 Q N 0.079 119.732 119.800 -0.244 0.000 2.123 132 Q HA 0.013 4.358 4.340 0.009 0.000 0.199 132 Q C -0.079 175.860 176.000 -0.101 0.000 0.966 132 Q CA 1.310 57.008 55.803 -0.175 0.000 0.845 132 Q CB 0.227 28.849 28.738 -0.194 0.000 0.907 132 Q HN 0.660 nan 8.270 nan 0.000 0.439 133 D N -0.936 119.424 120.400 -0.066 0.000 2.552 133 D HA 0.128 4.773 4.640 0.009 0.000 0.239 133 D C -1.233 175.181 176.300 0.189 0.000 1.139 133 D CA -0.522 53.520 54.000 0.071 0.000 0.914 133 D CB 1.685 42.566 40.800 0.134 0.000 1.461 133 D HN -0.126 nan 8.370 nan 0.000 0.462 134 E N -0.127 120.163 120.200 0.149 0.000 2.324 134 E HA 0.463 4.818 4.350 0.009 0.000 0.271 134 E C -0.127 176.582 176.600 0.181 0.000 1.028 134 E CA 0.302 56.780 56.400 0.131 0.000 0.890 134 E CB 0.617 30.327 29.700 0.016 0.000 1.004 134 E HN 0.570 nan 8.360 nan 0.000 0.431 135 G N 2.888 111.827 108.800 0.231 0.000 2.588 135 G HA2 0.529 4.494 3.960 0.009 0.000 0.281 135 G HA3 0.529 4.494 3.960 0.009 0.000 0.281 135 G C -1.233 173.711 174.900 0.073 0.000 1.223 135 G CA -0.633 44.486 45.100 0.032 0.000 0.871 135 G HN 0.470 nan 8.290 nan 0.000 0.492 136 I N -0.055 120.373 120.570 -0.238 0.000 2.802 136 I HA 0.471 4.646 4.170 0.009 0.000 0.298 136 I C -1.010 174.793 176.117 -0.523 0.000 1.176 136 I CA -0.622 60.355 61.300 -0.538 0.000 1.025 136 I CB 2.686 39.956 38.000 -1.217 0.000 1.243 136 I HN 0.231 nan 8.210 nan 0.000 0.424 137 L N 4.567 125.539 121.223 -0.418 0.000 2.313 137 L HA 0.530 4.876 4.340 0.009 0.000 0.283 137 L C -1.236 175.348 176.870 -0.477 0.000 1.013 137 L CA -0.414 54.262 54.840 -0.274 0.000 0.816 137 L CB 1.076 43.153 42.059 0.030 0.000 1.236 137 L HN 0.322 nan 8.230 nan 0.000 0.419 138 F N 2.787 122.587 119.950 -0.249 0.000 2.443 138 F HA 0.557 5.090 4.527 0.009 0.000 0.335 138 F C -0.279 175.390 175.800 -0.218 0.000 1.104 138 F CA -0.559 57.364 58.000 -0.128 0.000 1.013 138 F CB 1.366 40.332 39.000 -0.057 0.000 1.136 138 F HN 0.105 nan 8.300 nan 0.000 0.470 139 F N 1.797 121.946 119.950 0.332 0.000 2.529 139 F HA 0.463 4.996 4.527 0.010 0.000 0.320 139 F C -0.328 175.608 175.800 0.226 0.000 1.118 139 F CA -0.821 57.304 58.000 0.208 0.000 0.915 139 F CB 1.953 41.019 39.000 0.109 0.000 1.161 139 F HN 0.304 nan 8.300 nan 0.000 0.445 140 Q N 2.775 122.795 119.800 0.367 0.000 2.294 140 Q HA 0.517 4.862 4.340 0.009 0.000 0.264 140 Q C 0.387 176.495 176.000 0.180 0.000 0.992 140 Q CA 0.091 56.069 55.803 0.292 0.000 0.747 140 Q CB 1.758 30.719 28.738 0.372 0.000 1.262 140 Q HN 0.965 nan 8.270 nan 0.000 0.452 141 G N 4.171 113.054 108.800 0.138 0.000 2.591 141 G HA2 -0.413 3.552 3.960 0.009 0.000 0.298 141 G HA3 -0.413 3.552 3.960 0.009 0.000 0.298 141 G C 0.314 175.254 174.900 0.066 0.000 1.195 141 G CA 0.480 45.631 45.100 0.084 0.000 0.989 141 G HN 0.749 nan 8.290 nan 0.000 0.551 142 N N 1.071 119.785 118.700 0.024 0.000 2.268 142 N HA 0.085 4.830 4.740 0.009 0.000 0.204 142 N C 0.329 175.796 175.510 -0.072 0.000 1.124 142 N CA -0.159 52.890 53.050 -0.001 0.000 0.838 142 N CB -0.039 38.443 38.487 -0.009 0.000 0.994 142 N HN 0.361 nan 8.380 nan 0.000 0.489 143 R N 1.025 121.447 120.500 -0.131 0.000 2.474 143 R HA 0.390 4.735 4.340 0.009 0.000 0.295 143 R C -0.821 175.132 176.300 -0.577 0.000 0.980 143 R CA -0.301 55.546 56.100 -0.421 0.000 0.934 143 R CB 1.705 31.690 30.300 -0.524 0.000 1.101 143 R HN 0.022 nan 8.270 nan 0.000 0.469 144 K N 1.544 121.406 120.400 -0.896 0.000 2.464 144 K HA 0.518 4.843 4.320 0.009 0.000 0.253 144 K C -1.126 174.878 176.600 -0.994 0.000 0.933 144 K CA -0.613 55.165 56.287 -0.849 0.000 0.801 144 K CB 2.359 34.432 32.500 -0.711 0.000 1.271 144 K HN 0.419 nan 8.250 nan 0.000 0.430 145 W N 2.782 123.898 121.300 -0.307 0.000 3.022 145 W HA 0.343 5.008 4.660 0.009 0.000 0.335 145 W C -1.055 175.412 176.519 -0.087 0.000 1.133 145 W CA -0.968 56.281 57.345 -0.159 0.000 1.219 145 W CB 1.438 30.893 29.460 -0.008 0.000 1.409 145 W HN 0.465 nan 8.180 nan 0.000 0.507 146 F N 3.681 123.659 119.950 0.046 0.000 2.410 146 F HA 0.439 4.971 4.527 0.008 0.000 0.349 146 F C -0.528 175.368 175.800 0.160 0.000 1.117 146 F CA -0.957 57.056 58.000 0.021 0.000 1.104 146 F CB 1.066 40.029 39.000 -0.062 0.000 1.122 146 F HN 0.375 nan 8.300 nan 0.000 0.483 147 W N 8.898 129.707 121.300 -0.818 0.000 2.349 147 W HA 0.237 4.902 4.660 0.008 0.000 0.309 147 W C -1.160 174.723 176.519 -1.060 0.000 1.083 147 W CA -0.674 56.310 57.345 -0.601 0.000 1.224 147 W CB 1.240 30.590 29.460 -0.183 0.000 1.256 147 W HN 0.520 nan 8.180 nan 0.000 0.461 148 D N 5.824 125.537 120.400 -1.144 0.000 2.347 148 D HA 0.091 4.736 4.640 0.009 0.000 0.235 148 D C 1.110 177.067 176.300 -0.572 0.000 1.149 148 D CA -0.076 53.508 54.000 -0.693 0.000 0.850 148 D CB 1.262 41.856 40.800 -0.344 0.000 1.061 148 D HN 0.483 nan 8.370 nan 0.000 0.487 149 L N 2.630 123.728 121.223 -0.208 0.000 2.275 149 L HA -0.135 4.210 4.340 0.009 0.000 0.215 149 L C 2.229 179.078 176.870 -0.035 0.000 1.119 149 L CA 0.965 55.805 54.840 0.000 0.000 0.790 149 L CB 0.001 42.075 42.059 0.025 0.000 0.919 149 L HN 0.393 nan 8.230 nan 0.000 0.443 150 T N -2.365 112.147 114.554 -0.070 0.000 2.937 150 T HA -0.079 4.276 4.350 0.009 0.000 0.260 150 T C 1.766 176.423 174.700 -0.072 0.000 1.051 150 T CA 1.547 63.619 62.100 -0.046 0.000 1.141 150 T CB 0.015 68.868 68.868 -0.025 0.000 0.879 150 T HN 0.250 nan 8.240 nan 0.000 0.459 151 T N 0.132 114.605 114.554 -0.134 0.000 3.037 151 T HA 0.368 4.723 4.350 0.009 0.000 0.252 151 T C 1.434 175.991 174.700 -0.238 0.000 1.073 151 T CA 0.517 62.522 62.100 -0.157 0.000 1.091 151 T CB 0.007 68.781 68.868 -0.157 0.000 0.935 151 T HN 0.537 nan 8.240 nan 0.000 0.488 152 G N 2.451 111.011 108.800 -0.399 0.000 2.298 152 G HA2 -0.212 3.753 3.960 0.009 0.000 0.287 152 G HA3 -0.212 3.753 3.960 0.009 0.000 0.287 152 G C 0.033 174.460 174.900 -0.788 0.000 1.075 152 G CA 0.294 45.088 45.100 -0.511 0.000 0.960 152 G HN 0.520 nan 8.290 nan 0.000 0.502 153 T N -0.400 113.522 114.554 -1.053 0.000 2.906 153 T HA 0.723 5.078 4.350 0.009 0.000 0.295 153 T C -0.135 174.168 174.700 -0.661 0.000 1.075 153 T CA -0.553 61.133 62.100 -0.691 0.000 1.005 153 T CB 2.035 70.701 68.868 -0.337 0.000 1.136 153 T HN 0.648 nan 8.240 nan 0.000 0.498 154 K N 0.955 121.224 120.400 -0.219 0.000 2.371 154 K HA 0.841 5.166 4.320 0.009 0.000 0.251 154 K C -1.666 174.998 176.600 0.106 0.000 0.934 154 K CA -1.314 54.993 56.287 0.034 0.000 0.798 154 K CB 1.708 34.312 32.500 0.174 0.000 1.204 154 K HN 0.187 nan 8.250 nan 0.000 0.427 155 K N 1.338 121.855 120.400 0.195 0.000 2.507 155 K HA 0.192 4.517 4.320 0.009 0.000 0.252 155 K C -1.420 175.273 176.600 0.154 0.000 0.943 155 K CA -0.586 55.794 56.287 0.155 0.000 0.808 155 K CB 2.105 34.675 32.500 0.116 0.000 1.142 155 K HN 0.651 nan 8.250 nan 0.000 0.426 156 E N 2.772 123.029 120.200 0.095 0.000 2.259 156 E HA 0.170 4.525 4.350 0.009 0.000 0.281 156 E C -0.691 175.690 176.600 -0.366 0.000 1.037 156 E CA -0.540 55.739 56.400 -0.201 0.000 0.854 156 E CB 0.626 30.185 29.700 -0.235 0.000 1.051 156 E HN 0.303 nan 8.360 nan 0.000 0.409 157 R N 2.118 122.248 120.500 -0.617 0.000 2.349 157 R HA 0.205 4.550 4.340 0.009 0.000 0.299 157 R C -0.683 175.195 176.300 -0.703 0.000 1.027 157 R CA -0.140 55.481 56.100 -0.799 0.000 0.958 157 R CB 1.514 30.897 30.300 -1.529 0.000 1.047 157 R HN 0.264 nan 8.270 nan 0.000 0.468 158 S N 3.960 119.393 115.700 -0.446 0.000 2.695 158 S HA 0.276 4.752 4.470 0.009 0.000 0.275 158 S C -1.403 173.213 174.600 0.026 0.000 1.203 158 S CA -0.542 57.533 58.200 -0.207 0.000 1.061 158 S CB 0.094 63.228 63.200 -0.109 0.000 1.152 158 S HN 0.403 nan 8.310 nan 0.000 0.495 159 W N 5.612 126.850 121.300 -0.104 0.000 2.394 159 W HA 0.365 5.031 4.660 0.011 0.000 0.312 159 W C -1.987 174.486 176.519 -0.076 0.000 0.981 159 W CA -2.829 54.466 57.345 -0.083 0.000 1.519 159 W CB 0.464 29.870 29.460 -0.090 0.000 1.304 159 W HN 0.421 nan 8.180 nan 0.000 0.412 160 P HA -0.088 nan 4.420 nan 0.000 0.226 160 P C 1.157 178.481 177.300 0.040 0.000 1.153 160 P CA 1.372 64.507 63.100 0.058 0.000 0.777 160 P CB 0.382 32.103 31.700 0.036 0.000 0.794 161 A N -0.248 122.592 122.820 0.032 0.000 2.147 161 A HA 0.163 4.488 4.320 0.009 0.000 0.211 161 A C 1.085 178.658 177.584 -0.020 0.000 1.160 161 A CA 0.319 52.356 52.037 -0.001 0.000 0.781 161 A CB -0.293 18.694 19.000 -0.022 0.000 0.842 161 A HN 0.066 nan 8.150 nan 0.000 0.475 162 V N 0.987 120.889 119.914 -0.019 0.000 2.334 162 V HA 0.475 4.600 4.120 0.009 0.000 0.267 162 V C 1.406 177.488 176.094 -0.020 0.000 1.040 162 V CA -0.442 61.811 62.300 -0.079 0.000 0.866 162 V CB 0.081 31.761 31.823 -0.238 0.000 1.019 162 V HN 0.413 nan 8.190 nan 0.000 0.468 163 G N 4.728 113.511 108.800 -0.028 0.000 2.355 163 G HA2 -0.074 3.891 3.960 0.009 0.000 0.175 163 G HA3 -0.074 3.891 3.960 0.009 0.000 0.175 163 G C 0.062 174.963 174.900 0.002 0.000 1.624 163 G CA -0.109 44.987 45.100 -0.007 0.000 1.021 163 G HN 0.727 nan 8.290 nan 0.000 0.465 164 N N -0.674 118.027 118.700 0.001 0.000 2.558 164 N HA 0.386 5.131 4.740 0.009 0.000 0.242 164 N C -0.915 174.590 175.510 -0.007 0.000 0.979 164 N CA -0.373 52.686 53.050 0.015 0.000 0.931 164 N CB 1.324 39.827 38.487 0.026 0.000 1.122 164 N HN 0.396 nan 8.380 nan 0.000 0.508 165 c N 0.894 119.455 118.600 -0.064 0.000 2.527 165 c HA 0.280 4.855 4.570 0.009 0.000 0.396 165 c C 1.985 176.068 174.090 -0.011 0.000 1.289 165 c CA -0.606 55.664 56.329 -0.098 0.000 2.047 165 c CB 0.122 42.396 42.510 -0.394 0.000 2.568 165 c HN 0.782 nan 8.230 nan 0.000 0.573 166 T N -1.233 113.352 114.554 0.052 0.000 3.081 166 T HA 0.199 4.554 4.350 0.009 0.000 0.250 166 T C 0.452 175.196 174.700 0.073 0.000 1.100 166 T CA 0.455 62.600 62.100 0.074 0.000 1.038 166 T CB -0.177 68.749 68.868 0.096 0.000 0.962 166 T HN 0.905 nan 8.240 nan 0.000 0.516 167 S N -0.478 115.243 115.700 0.036 0.000 2.615 167 S HA 0.776 5.252 4.470 0.009 0.000 0.268 167 S C -1.565 172.952 174.600 -0.138 0.000 1.146 167 S CA -0.754 57.418 58.200 -0.046 0.000 0.818 167 S CB 1.308 64.443 63.200 -0.108 0.000 1.111 167 S HN 0.957 nan 8.310 nan 0.000 0.465 168 A N 0.244 122.955 122.820 -0.181 0.000 2.606 168 A HA 0.908 5.233 4.320 0.009 0.000 0.293 168 A C -1.763 175.732 177.584 -0.148 0.000 1.082 168 A CA -0.688 51.272 52.037 -0.128 0.000 0.685 168 A CB 1.312 20.303 19.000 -0.014 0.000 1.284 168 A HN 2.194 nan 8.150 nan 0.000 0.408 169 L N -1.785 119.403 121.223 -0.057 0.000 2.710 169 L HA 0.773 5.118 4.340 0.009 0.000 0.260 169 L C -0.771 176.111 176.870 0.020 0.000 0.993 169 L CA -0.742 54.056 54.840 -0.069 0.000 0.877 169 L CB 1.525 43.425 42.059 -0.266 0.000 1.461 169 L HN 0.828 nan 8.230 nan 0.000 0.413 170 R N 1.072 121.518 120.500 -0.089 0.000 2.295 170 R HA 0.555 4.900 4.340 0.009 0.000 0.324 170 R C -2.085 174.234 176.300 0.033 0.000 0.968 170 R CA -0.385 55.561 56.100 -0.257 0.000 0.837 170 R CB 0.973 31.007 30.300 -0.443 0.000 1.133 170 R HN 0.835 nan 8.270 nan 0.000 0.450 171 W N 7.189 128.456 121.300 -0.056 0.000 2.715 171 W HA 0.285 4.947 4.660 0.003 0.000 0.331 171 W C -0.307 176.253 176.519 0.069 0.000 1.031 171 W CA -0.915 56.466 57.345 0.059 0.000 1.237 171 W CB 0.605 30.187 29.460 0.203 0.000 1.378 171 W HN 0.664 nan 8.180 nan 0.000 0.454 172 L N 6.815 127.853 121.223 -0.308 0.000 3.737 172 L HA -0.284 4.062 4.340 0.009 0.000 0.418 172 L C 1.292 178.066 176.870 -0.160 0.000 1.216 172 L CA 1.349 56.002 54.840 -0.312 0.000 0.915 172 L CB -1.698 40.069 42.059 -0.486 0.000 1.834 172 L HN 1.213 nan 8.230 nan 0.000 0.943 173 G N -0.649 108.020 108.800 -0.219 0.000 2.157 173 G HA2 -0.273 3.693 3.960 0.009 0.000 0.248 173 G HA3 -0.273 3.693 3.960 0.009 0.000 0.248 173 G C 0.242 174.963 174.900 -0.298 0.000 0.979 173 G CA 0.448 45.408 45.100 -0.232 0.000 0.650 173 G HN 0.517 nan 8.290 nan 0.000 0.529 174 R N -0.899 119.384 120.500 -0.362 0.000 2.711 174 R HA 0.663 5.008 4.340 0.009 0.000 0.284 174 R C -1.113 174.789 176.300 -0.663 0.000 0.968 174 R CA -0.835 55.006 56.100 -0.431 0.000 0.924 174 R CB 1.199 31.266 30.300 -0.387 0.000 1.162 174 R HN 0.164 nan 8.270 nan 0.000 0.465 175 Y N 1.516 121.375 120.300 -0.735 0.000 2.335 175 Y HA 0.368 4.923 4.550 0.009 0.000 0.338 175 Y C -0.675 174.697 175.900 -0.881 0.000 0.977 175 Y CA -0.555 57.068 58.100 -0.796 0.000 1.114 175 Y CB 1.165 38.898 38.460 -1.212 0.000 1.182 175 Y HN 0.429 nan 8.280 nan 0.000 0.463 176 Y N 1.333 121.723 120.300 0.150 0.000 2.499 176 Y HA 0.546 5.101 4.550 0.008 0.000 0.347 176 Y C -0.493 175.647 175.900 0.399 0.000 0.987 176 Y CA -1.284 57.008 58.100 0.321 0.000 1.044 176 Y CB 1.895 40.517 38.460 0.270 0.000 1.245 176 Y HN 0.613 nan 8.280 nan 0.000 0.461 177 c N 5.027 123.930 118.600 0.505 0.000 2.316 177 c HA 0.646 5.221 4.570 0.009 0.000 0.324 177 c C -1.139 173.187 174.090 0.392 0.000 1.226 177 c CA -1.003 55.445 56.329 0.199 0.000 1.450 177 c CB -1.651 40.782 42.510 -0.129 0.000 2.123 177 c HN 0.623 nan 8.230 nan 0.000 0.454 178 F N 3.926 123.911 119.950 0.059 0.000 2.396 178 F HA 0.444 4.978 4.527 0.010 0.000 0.343 178 F C 0.939 176.779 175.800 0.067 0.000 1.104 178 F CA -0.047 58.022 58.000 0.115 0.000 1.161 178 F CB 1.113 40.172 39.000 0.098 0.000 1.146 178 F HN 0.557 nan 8.300 nan 0.000 0.522 179 Q N 2.408 122.329 119.800 0.202 0.000 2.965 179 Q HA 0.437 4.782 4.340 0.009 0.000 0.288 179 Q C 0.669 176.723 176.000 0.090 0.000 0.974 179 Q CA -0.080 55.788 55.803 0.109 0.000 0.849 179 Q CB 1.276 30.052 28.738 0.062 0.000 1.280 179 Q HN 0.989 nan 8.270 nan 0.000 0.441 180 G N 2.232 111.103 108.800 0.119 0.000 2.588 180 G HA2 -0.338 3.628 3.960 0.009 0.000 0.273 180 G HA3 -0.338 3.628 3.960 0.009 0.000 0.273 180 G C 0.485 175.446 174.900 0.102 0.000 1.211 180 G CA 0.126 45.269 45.100 0.073 0.000 0.958 180 G HN 0.486 nan 8.290 nan 0.000 0.543 181 N N 2.112 120.852 118.700 0.068 0.000 2.322 181 N HA 0.210 4.955 4.740 0.009 0.000 0.194 181 N C 0.674 176.219 175.510 0.058 0.000 1.126 181 N CA 0.596 53.695 53.050 0.082 0.000 0.845 181 N CB 0.215 38.752 38.487 0.083 0.000 0.976 181 N HN 0.627 nan 8.380 nan 0.000 0.475 182 Q N -0.263 119.559 119.800 0.037 0.000 2.241 182 Q HA 0.477 4.822 4.340 0.009 0.000 0.262 182 Q C -0.959 175.071 176.000 0.049 0.000 1.014 182 Q CA -0.813 55.002 55.803 0.019 0.000 0.885 182 Q CB 1.966 30.706 28.738 0.002 0.000 1.311 182 Q HN 0.167 nan 8.270 nan 0.000 0.461 183 F N -1.224 118.695 119.950 -0.051 0.000 2.619 183 F HA 0.664 5.193 4.527 0.003 0.000 0.308 183 F C -2.048 173.827 175.800 0.126 0.000 1.097 183 F CA -1.307 56.692 58.000 -0.001 0.000 0.953 183 F CB 0.770 39.700 39.000 -0.117 0.000 1.287 183 F HN 0.266 nan 8.300 nan 0.000 0.446 184 L N 2.335 123.707 121.223 0.247 0.000 2.342 184 L HA 0.700 5.045 4.340 0.009 0.000 0.271 184 L C -0.243 176.563 176.870 -0.106 0.000 1.008 184 L CA -0.968 53.830 54.840 -0.070 0.000 0.818 184 L CB 1.888 43.915 42.059 -0.054 0.000 1.296 184 L HN 0.808 nan 8.230 nan 0.000 0.427 185 R N 1.481 121.491 120.500 -0.817 0.000 2.540 185 R HA 0.759 5.104 4.340 0.009 0.000 0.287 185 R C -1.440 174.671 176.300 -0.316 0.000 0.980 185 R CA -0.463 55.282 56.100 -0.593 0.000 0.966 185 R CB 1.217 31.076 30.300 -0.736 0.000 1.106 185 R HN 0.638 nan 8.270 nan 0.000 0.480 186 F N 0.551 120.252 119.950 -0.416 0.000 2.662 186 F HA 0.413 4.944 4.527 0.008 0.000 0.312 186 F C -1.317 174.255 175.800 -0.381 0.000 1.113 186 F CA -1.392 56.384 58.000 -0.373 0.000 0.951 186 F CB 1.163 39.955 39.000 -0.348 0.000 1.344 186 F HN 0.285 nan 8.300 nan 0.000 0.462 187 N N 3.207 121.673 118.700 -0.391 0.000 2.414 187 N HA 0.303 5.048 4.740 0.009 0.000 0.256 187 N C -2.071 173.093 175.510 -0.577 0.000 1.029 187 N CA -2.200 50.559 53.050 -0.484 0.000 0.948 187 N CB 1.704 39.981 38.487 -0.350 0.000 1.102 187 N HN 0.467 nan 8.380 nan 0.000 0.496 188 P HA -0.026 nan 4.420 nan 0.000 0.239 188 P C 0.759 177.936 177.300 -0.204 0.000 1.184 188 P CA 0.503 63.269 63.100 -0.556 0.000 0.760 188 P CB 0.604 31.638 31.700 -1.109 0.000 0.884 189 V N -0.239 119.533 119.914 -0.238 0.000 2.996 189 V HA -0.030 4.095 4.120 0.009 0.000 0.235 189 V C 2.645 178.775 176.094 0.059 0.000 1.205 189 V CA 1.594 63.872 62.300 -0.037 0.000 1.225 189 V CB -0.489 31.250 31.823 -0.141 0.000 0.995 189 V HN 0.231 nan 8.190 nan 0.000 0.484 190 S N 0.235 115.818 115.700 -0.195 0.000 2.456 190 S HA 0.271 4.747 4.470 0.009 0.000 0.224 190 S C 1.785 176.020 174.600 -0.608 0.000 1.035 190 S CA 1.139 59.219 58.200 -0.200 0.000 0.940 190 S CB 0.682 63.779 63.200 -0.172 0.000 0.799 190 S HN 1.310 nan 8.310 nan 0.000 0.508 191 G N 1.022 109.115 108.800 -1.178 0.000 2.176 191 G HA2 -0.234 3.732 3.960 0.009 0.000 0.253 191 G HA3 -0.234 3.732 3.960 0.009 0.000 0.253 191 G C -0.263 174.343 174.900 -0.491 0.000 0.979 191 G CA 0.174 44.453 45.100 -1.369 0.000 0.641 191 G HN 0.618 nan 8.290 nan 0.000 0.530 192 E N -0.011 119.986 120.200 -0.338 0.000 2.338 192 E HA 0.455 4.810 4.350 0.009 0.000 0.272 192 E C -0.173 176.336 176.600 -0.151 0.000 1.029 192 E CA -0.344 55.948 56.400 -0.179 0.000 0.872 192 E CB 2.003 31.620 29.700 -0.138 0.000 1.015 192 E HN 0.097 nan 8.360 nan 0.000 0.417 193 V N 5.533 125.391 119.914 -0.095 0.000 2.384 193 V HA 0.242 4.367 4.120 0.009 0.000 0.287 193 V C -2.037 174.048 176.094 -0.015 0.000 1.020 193 V CA -1.872 60.386 62.300 -0.071 0.000 0.850 193 V CB 1.300 33.094 31.823 -0.047 0.000 0.987 193 V HN 0.625 nan 8.190 nan 0.000 0.436 194 P HA 0.252 nan 4.420 nan 0.000 0.270 194 P C -2.570 174.803 177.300 0.121 0.000 1.223 194 P CA -1.032 62.099 63.100 0.052 0.000 0.785 194 P CB -0.251 31.466 31.700 0.027 0.000 0.923 195 P HA 0.083 nan 4.420 nan 0.000 0.267 195 P C 0.775 178.050 177.300 -0.042 0.000 1.200 195 P CA 0.697 63.807 63.100 0.016 0.000 0.772 195 P CB 0.197 31.898 31.700 0.002 0.000 0.855 196 G N 0.117 108.864 108.800 -0.088 0.000 2.179 196 G HA2 -0.199 3.766 3.960 0.009 0.000 0.220 196 G HA3 -0.199 3.766 3.960 0.009 0.000 0.220 196 G C -0.457 174.193 174.900 -0.418 0.000 0.990 196 G CA -0.412 44.544 45.100 -0.240 0.000 0.646 196 G HN 0.464 nan 8.290 nan 0.000 0.517 197 Y N 1.581 121.824 120.300 -0.096 0.000 2.457 197 Y HA 0.629 5.187 4.550 0.013 0.000 0.333 197 Y C -1.355 174.475 175.900 -0.118 0.000 1.119 197 Y CA -1.811 56.205 58.100 -0.140 0.000 1.143 197 Y CB 1.418 39.807 38.460 -0.118 0.000 1.230 197 Y HN 0.068 nan 8.280 nan 0.000 0.469 198 P HA 0.373 nan 4.420 nan 0.000 0.279 198 P C -1.448 175.717 177.300 -0.225 0.000 1.252 198 P CA -0.306 62.758 63.100 -0.060 0.000 0.811 198 P CB 1.450 33.110 31.700 -0.066 0.000 1.035 199 L N 0.567 121.503 121.223 -0.478 0.000 2.279 199 L HA 0.453 4.798 4.340 0.009 0.000 0.262 199 L C 0.042 176.680 176.870 -0.387 0.000 1.019 199 L CA -0.564 53.976 54.840 -0.500 0.000 0.823 199 L CB 1.116 42.692 42.059 -0.805 0.000 1.358 199 L HN 0.420 nan 8.230 nan 0.000 0.432 200 D N -0.150 120.253 120.400 0.004 0.000 2.225 200 D HA 0.177 4.822 4.640 0.009 0.000 0.248 200 D C 0.992 177.573 176.300 0.467 0.000 1.096 200 D CA -0.232 53.871 54.000 0.171 0.000 0.863 200 D CB 2.072 42.955 40.800 0.140 0.000 1.156 200 D HN 0.237 nan 8.370 nan 0.000 0.450 201 V N 5.296 125.460 119.914 0.416 0.000 2.324 201 V HA -0.274 3.851 4.120 0.009 0.000 0.250 201 V C 2.362 178.653 176.094 0.329 0.000 1.060 201 V CA 1.804 64.341 62.300 0.395 0.000 1.042 201 V CB -0.413 31.489 31.823 0.131 0.000 0.650 201 V HN 0.591 nan 8.190 nan 0.000 0.450 202 R N -0.254 120.373 120.500 0.212 0.000 2.285 202 R HA -0.103 4.242 4.340 0.009 0.000 0.213 202 R C 1.616 177.976 176.300 0.100 0.000 1.068 202 R CA 1.103 57.273 56.100 0.117 0.000 1.004 202 R CB -0.201 30.132 30.300 0.056 0.000 0.873 202 R HN 0.565 nan 8.270 nan 0.000 0.467 203 D N -1.305 119.181 120.400 0.144 0.000 2.338 203 D HA -0.018 4.627 4.640 0.009 0.000 0.208 203 D C 0.939 177.153 176.300 -0.142 0.000 0.997 203 D CA 1.077 55.061 54.000 -0.027 0.000 0.880 203 D CB 0.330 41.078 40.800 -0.087 0.000 0.980 203 D HN 0.232 nan 8.370 nan 0.000 0.509 204 Y N -1.507 118.871 120.300 0.130 0.000 2.673 204 Y HA 0.169 4.729 4.550 0.017 0.000 0.278 204 Y C 1.607 177.348 175.900 -0.265 0.000 1.127 204 Y CA 0.024 58.070 58.100 -0.091 0.000 1.261 204 Y CB -0.059 38.215 38.460 -0.310 0.000 1.412 204 Y HN -0.187 nan 8.280 nan 0.000 0.496 205 F N -0.806 119.191 119.950 0.078 0.000 2.619 205 F HA 0.216 4.753 4.527 0.016 0.000 0.293 205 F C -0.026 175.803 175.800 0.049 0.000 1.119 205 F CA 0.380 58.386 58.000 0.010 0.000 1.445 205 F CB 0.320 39.355 39.000 0.057 0.000 1.119 205 F HN -0.138 nan 8.300 nan 0.000 0.573 206 L N -0.390 120.937 121.223 0.174 0.000 2.362 206 L HA 0.399 4.744 4.340 0.009 0.000 0.271 206 L C -0.080 176.849 176.870 0.099 0.000 1.002 206 L CA -1.123 53.763 54.840 0.077 0.000 0.818 206 L CB 1.761 43.803 42.059 -0.029 0.000 1.298 206 L HN -0.242 nan 8.230 nan 0.000 0.420 207 S N 1.188 116.972 115.700 0.140 0.000 2.399 207 S HA 0.473 4.948 4.470 0.009 0.000 0.301 207 S C -0.355 174.262 174.600 0.029 0.000 1.093 207 S CA -0.572 57.697 58.200 0.115 0.000 1.077 207 S CB 0.211 63.528 63.200 0.195 0.000 0.980 207 S HN 0.529 nan 8.310 nan 0.000 0.494 208 c N 4.543 123.144 118.600 0.002 0.000 2.408 208 c HA 0.510 5.085 4.570 0.009 0.000 0.321 208 c C -2.406 171.668 174.090 -0.026 0.000 1.245 208 c CA -1.701 54.611 56.329 -0.028 0.000 1.523 208 c CB 1.121 43.610 42.510 -0.036 0.000 2.178 208 c HN 0.581 nan 8.230 nan 0.000 0.488 209 P HA 0.205 nan 4.420 nan 0.000 0.262 209 P C 0.805 178.088 177.300 -0.028 0.000 1.199 209 P CA 1.767 64.850 63.100 -0.029 0.000 0.763 209 P CB 0.200 31.880 31.700 -0.033 0.000 0.790 210 G N 2.480 111.264 108.800 -0.027 0.000 2.148 210 G HA2 -0.253 3.712 3.960 0.009 0.000 0.254 210 G HA3 -0.253 3.712 3.960 0.009 0.000 0.254 210 G C 0.178 175.061 174.900 -0.028 0.000 0.981 210 G CA -0.360 44.724 45.100 -0.026 0.000 0.670 210 G HN 0.546 nan 8.290 nan 0.000 0.528 211 R N -0.726 119.755 120.500 -0.032 0.000 2.854 211 R HA 0.752 5.097 4.340 0.009 0.000 0.271 211 R C 0.335 176.601 176.300 -0.055 0.000 0.994 211 R CA -0.078 56.002 56.100 -0.034 0.000 0.945 211 R CB 2.094 32.383 30.300 -0.019 0.000 1.194 211 R HN 1.072 nan 8.270 nan 0.000 0.476 212 G N 0.652 109.405 108.800 -0.078 0.000 2.345 212 G HA2 0.139 4.105 3.960 0.009 0.000 0.285 212 G HA3 0.139 4.105 3.960 0.009 0.000 0.285 212 G C -2.021 172.778 174.900 -0.168 0.000 1.297 212 G CA -0.873 44.146 45.100 -0.135 0.000 0.875 212 G HN 0.776 nan 8.290 nan 0.000 0.506 213 H N -0.860 118.056 119.070 -0.257 0.000 2.954 213 H HA 0.888 5.449 4.556 0.009 0.000 0.361 213 H C 0.053 175.310 175.328 -0.118 0.000 1.122 213 H CA -0.274 55.624 56.048 -0.251 0.000 1.217 213 H CB 2.287 31.738 29.762 -0.518 0.000 1.776 213 H HN 1.208 nan 8.280 nan 0.000 0.533 214 R N 0.773 121.246 120.500 -0.046 0.000 4.182 214 R HA -0.085 4.260 4.340 0.009 0.000 0.314 214 R C -1.370 174.899 176.300 -0.051 0.000 0.241 214 R CA 0.912 56.991 56.100 -0.035 0.000 1.046 214 R CB -1.355 28.930 30.300 -0.026 0.000 1.184 214 R HN 0.913 nan 8.270 nan 0.000 0.463 223 G N -0.363 108.629 108.800 0.319 0.000 2.234 223 G HA2 -0.365 3.600 3.960 0.009 0.000 0.260 223 G HA3 -0.365 3.600 3.960 0.009 0.000 0.260 223 G C 1.006 175.971 174.900 0.109 0.000 0.987 223 G CA 1.004 46.196 45.100 0.153 0.000 0.625 223 G HN 0.711 nan 8.290 nan 0.000 0.532 224 H N 0.617 119.614 119.070 -0.123 0.000 2.363 224 H HA 0.002 4.559 4.556 0.003 0.000 0.301 224 H C 2.402 177.679 175.328 -0.085 0.000 1.074 224 H CA 1.737 57.517 56.048 -0.447 0.000 1.354 224 H CB 0.265 29.187 29.762 -1.400 0.000 1.397 224 H HN 0.471 nan 8.280 nan 0.000 0.516 225 E N 0.933 121.298 120.200 0.275 0.000 2.401 225 E HA -0.096 4.260 4.350 0.009 0.000 0.199 225 E C 1.825 178.454 176.600 0.049 0.000 1.023 225 E CA 1.048 57.521 56.400 0.122 0.000 0.859 225 E CB -0.092 29.523 29.700 -0.142 0.000 0.780 225 E HN 0.433 nan 8.360 nan 0.000 0.523 226 S N -2.419 113.287 115.700 0.011 0.000 2.548 226 S HA 0.051 4.526 4.470 0.009 0.000 0.215 226 S C 1.664 176.233 174.600 -0.053 0.000 0.976 226 S CA 0.375 58.557 58.200 -0.030 0.000 0.908 226 S CB 0.064 63.246 63.200 -0.030 0.000 0.781 226 S HN 0.131 nan 8.310 nan 0.000 0.519 227 T N 2.180 116.696 114.554 -0.063 0.000 2.985 227 T HA 0.090 4.445 4.350 0.009 0.000 0.266 227 T C 1.728 176.364 174.700 -0.107 0.000 1.076 227 T CA 0.517 62.559 62.100 -0.096 0.000 1.135 227 T CB -0.226 68.518 68.868 -0.208 0.000 0.890 227 T HN 0.382 nan 8.240 nan 0.000 0.480 228 R N 0.399 120.857 120.500 -0.070 0.000 2.189 228 R HA -0.187 4.158 4.340 0.009 0.000 0.252 228 R C 1.072 177.134 176.300 -0.398 0.000 1.134 228 R CA 1.884 57.773 56.100 -0.351 0.000 0.954 228 R CB -0.527 29.598 30.300 -0.291 0.000 0.890 228 R HN 0.360 nan 8.270 nan 0.000 0.443 229 c N 0.376 118.819 118.600 -0.262 0.000 2.647 229 c HA 0.250 4.825 4.570 0.009 0.000 0.296 229 c C -0.235 173.754 174.090 -0.169 0.000 1.403 229 c CA -1.102 55.084 56.329 -0.239 0.000 1.781 229 c CB -0.770 41.613 42.510 -0.212 0.000 2.464 229 c HN 0.274 nan 8.230 nan 0.000 0.559 230 D N 1.901 122.208 120.400 -0.155 0.000 2.295 230 D HA 0.172 4.817 4.640 0.009 0.000 0.248 230 D C -1.499 174.735 176.300 -0.110 0.000 1.154 230 D CA -1.497 52.437 54.000 -0.110 0.000 0.857 230 D CB 1.660 42.408 40.800 -0.087 0.000 1.117 230 D HN 0.069 nan 8.370 nan 0.000 0.468 231 P HA -0.066 nan 4.420 nan 0.000 0.219 231 P C 0.043 177.300 177.300 -0.071 0.000 1.146 231 P CA 0.876 63.925 63.100 -0.085 0.000 0.808 231 P CB 0.347 32.006 31.700 -0.068 0.000 0.779 232 D N -1.049 119.317 120.400 -0.057 0.000 2.395 232 D HA 0.088 4.734 4.640 0.009 0.000 0.226 232 D C 0.423 176.705 176.300 -0.029 0.000 1.146 232 D CA -0.253 53.722 54.000 -0.041 0.000 0.830 232 D CB -0.361 40.421 40.800 -0.029 0.000 0.958 232 D HN 0.137 nan 8.370 nan 0.000 0.501 233 L N 1.179 122.377 121.223 -0.043 0.000 2.455 233 L HA 0.104 4.449 4.340 0.009 0.000 0.272 233 L C -0.605 176.272 176.870 0.010 0.000 1.174 233 L CA 0.114 54.942 54.840 -0.019 0.000 0.869 233 L CB 0.893 42.914 42.059 -0.063 0.000 1.130 233 L HN -0.263 nan 8.230 nan 0.000 0.474 234 V N 6.861 126.812 119.914 0.062 0.000 2.409 234 V HA 0.395 4.520 4.120 0.009 0.000 0.291 234 V C 0.224 176.411 176.094 0.155 0.000 1.020 234 V CA -0.594 61.759 62.300 0.089 0.000 0.848 234 V CB 1.296 33.173 31.823 0.089 0.000 0.990 234 V HN 0.667 nan 8.190 nan 0.000 0.430 235 L N 3.622 124.945 121.223 0.168 0.000 2.360 235 L HA 0.514 4.859 4.340 0.009 0.000 0.271 235 L C 1.079 178.089 176.870 0.233 0.000 1.057 235 L CA -0.105 54.877 54.840 0.236 0.000 0.803 235 L CB 1.893 44.089 42.059 0.228 0.000 1.207 235 L HN 0.791 nan 8.230 nan 0.000 0.445 236 S N -0.540 115.318 115.700 0.264 0.000 2.632 236 S HA 0.612 5.087 4.470 0.009 0.000 0.237 236 S C 0.068 174.793 174.600 0.207 0.000 1.037 236 S CA 0.148 58.478 58.200 0.217 0.000 1.009 236 S CB 0.754 64.057 63.200 0.172 0.000 0.974 236 S HN 0.756 nan 8.310 nan 0.000 0.544 237 A N 1.283 124.269 122.820 0.277 0.000 2.586 237 A HA 0.761 5.086 4.320 0.009 0.000 0.291 237 A C -1.584 176.246 177.584 0.410 0.000 1.062 237 A CA -0.945 51.245 52.037 0.255 0.000 0.666 237 A CB 0.894 19.907 19.000 0.023 0.000 1.281 237 A HN 0.351 nan 8.150 nan 0.000 0.421 238 M N 0.678 120.498 119.600 0.367 0.000 2.470 238 M HA 0.703 5.188 4.480 0.009 0.000 0.285 238 M C -1.116 175.410 176.300 0.377 0.000 1.213 238 M CA -0.878 54.657 55.300 0.391 0.000 0.901 238 M CB 1.929 34.707 32.600 0.297 0.000 1.718 238 M HN 0.920 nan 8.290 nan 0.000 0.469 239 V N -0.987 119.167 119.914 0.400 0.000 3.178 239 V HA 0.790 4.915 4.120 0.009 0.000 0.302 239 V C -0.972 175.338 176.094 0.360 0.000 1.262 239 V CA -0.676 61.849 62.300 0.376 0.000 1.030 239 V CB 1.876 33.932 31.823 0.389 0.000 1.074 239 V HN 0.953 nan 8.190 nan 0.000 0.438 240 S N 1.498 117.386 115.700 0.314 0.000 2.736 240 S HA 0.542 5.018 4.470 0.009 0.000 0.285 240 S C -0.969 173.792 174.600 0.267 0.000 1.163 240 S CA -0.554 57.800 58.200 0.256 0.000 1.025 240 S CB 0.942 64.263 63.200 0.202 0.000 1.030 240 S HN 1.182 nan 8.310 nan 0.000 0.486 241 D N 2.693 123.273 120.400 0.300 0.000 2.433 241 D HA 0.132 4.777 4.640 0.009 0.000 0.255 241 D C 1.027 177.417 176.300 0.151 0.000 1.226 241 D CA -0.481 53.688 54.000 0.282 0.000 1.015 241 D CB 0.054 41.113 40.800 0.432 0.000 1.091 241 D HN 0.606 nan 8.370 nan 0.000 0.527 242 N N -1.600 117.104 118.700 0.005 0.000 2.550 242 N HA -0.162 4.583 4.740 0.009 0.000 0.186 242 N C 0.868 176.262 175.510 -0.194 0.000 1.110 242 N CA 0.699 53.669 53.050 -0.133 0.000 0.912 242 N CB -0.226 38.139 38.487 -0.203 0.000 0.968 242 N HN 0.366 nan 8.380 nan 0.000 0.448 243 H N -1.347 117.812 119.070 0.148 0.000 2.648 243 H HA 0.290 4.851 4.556 0.008 0.000 0.265 243 H C 1.346 176.744 175.328 0.116 0.000 0.961 243 H CA 0.727 56.848 56.048 0.121 0.000 1.185 243 H CB 0.887 30.721 29.762 0.119 0.000 1.449 243 H HN 0.507 nan 8.280 nan 0.000 0.523 244 G N 0.727 109.651 108.800 0.205 0.000 2.184 244 G HA2 -0.198 3.767 3.960 0.009 0.000 0.206 244 G HA3 -0.198 3.767 3.960 0.009 0.000 0.206 244 G C 0.461 175.425 174.900 0.106 0.000 0.995 244 G CA -0.081 45.105 45.100 0.143 0.000 0.651 244 G HN 0.623 nan 8.290 nan 0.000 0.511 245 A N 1.155 124.063 122.820 0.146 0.000 2.438 245 A HA 0.628 4.954 4.320 0.009 0.000 0.280 245 A C 0.579 178.075 177.584 -0.146 0.000 1.160 245 A CA 1.117 53.154 52.037 -0.001 0.000 0.821 245 A CB 0.105 19.192 19.000 0.146 0.000 1.101 245 A HN 0.694 nan 8.150 nan 0.000 0.515 246 T N 3.266 117.636 114.554 -0.306 0.000 2.771 246 T HA 0.593 4.948 4.350 0.009 0.000 0.281 246 T C -0.890 173.587 174.700 -0.371 0.000 0.982 246 T CA 0.173 62.160 62.100 -0.189 0.000 0.978 246 T CB 0.318 69.168 68.868 -0.031 0.000 0.930 246 T HN 0.474 nan 8.240 nan 0.000 0.447 247 Y N 0.710 121.138 120.300 0.213 0.000 2.634 247 Y HA 0.768 5.323 4.550 0.007 0.000 0.340 247 Y C -0.262 175.745 175.900 0.179 0.000 1.058 247 Y CA -1.227 56.981 58.100 0.180 0.000 1.081 247 Y CB 1.751 40.228 38.460 0.029 0.000 1.295 247 Y HN 0.355 nan 8.280 nan 0.000 0.487 248 V N 2.002 122.124 119.914 0.347 0.000 2.851 248 V HA 0.471 4.596 4.120 0.009 0.000 0.307 248 V C -1.552 174.731 176.094 0.315 0.000 1.129 248 V CA -1.023 61.495 62.300 0.364 0.000 0.932 248 V CB 1.797 33.824 31.823 0.340 0.000 1.024 248 V HN 0.559 nan 8.190 nan 0.000 0.426 249 F N 2.641 122.795 119.950 0.341 0.000 2.470 249 F HA 0.780 5.311 4.527 0.008 0.000 0.329 249 F C 0.487 176.465 175.800 0.297 0.000 1.072 249 F CA -0.525 57.650 58.000 0.292 0.000 0.989 249 F CB 2.206 41.280 39.000 0.124 0.000 1.193 249 F HN 0.374 nan 8.300 nan 0.000 0.481 250 S N 1.487 117.458 115.700 0.451 0.000 2.536 250 S HA 0.537 5.012 4.470 0.009 0.000 0.246 250 S C 0.000 174.763 174.600 0.271 0.000 1.077 250 S CA 0.097 58.535 58.200 0.398 0.000 1.091 250 S CB 0.189 63.727 63.200 0.563 0.000 1.148 250 S HN 1.431 nan 8.310 nan 0.000 0.447 251 G N 3.975 112.895 108.800 0.200 0.000 2.595 251 G HA2 -0.274 3.691 3.960 0.009 0.000 0.297 251 G HA3 -0.274 3.691 3.960 0.009 0.000 0.297 251 G C 0.934 175.877 174.900 0.072 0.000 1.181 251 G CA 0.535 45.705 45.100 0.116 0.000 0.963 251 G HN 1.281 nan 8.290 nan 0.000 0.541 252 S N 0.917 116.634 115.700 0.029 0.000 2.557 252 S HA 0.435 4.911 4.470 0.009 0.000 0.223 252 S C 0.469 174.972 174.600 -0.161 0.000 0.969 252 S CA 0.777 58.955 58.200 -0.037 0.000 0.927 252 S CB -0.108 63.055 63.200 -0.061 0.000 0.806 252 S HN 0.629 nan 8.310 nan 0.000 0.489 253 H N -0.797 118.113 119.070 -0.267 0.000 2.824 253 H HA 0.646 5.207 4.556 0.009 0.000 0.345 253 H C -0.859 174.411 175.328 -0.097 0.000 1.252 253 H CA -0.714 55.118 56.048 -0.359 0.000 1.246 253 H CB 1.023 30.180 29.762 -1.009 0.000 1.908 253 H HN 0.254 nan 8.280 nan 0.000 0.601 254 Y N -2.441 117.788 120.300 -0.118 0.000 2.624 254 Y HA 0.489 5.046 4.550 0.013 0.000 0.334 254 Y C -2.156 173.691 175.900 -0.089 0.000 1.155 254 Y CA -1.604 56.415 58.100 -0.135 0.000 1.046 254 Y CB 1.286 39.496 38.460 -0.417 0.000 1.316 254 Y HN 0.487 nan 8.280 nan 0.000 0.457 255 W N 2.839 124.263 121.300 0.206 0.000 2.702 255 W HA 0.548 5.212 4.660 0.007 0.000 0.331 255 W C -0.508 176.252 176.519 0.401 0.000 1.049 255 W CA -0.895 56.575 57.345 0.209 0.000 1.230 255 W CB 2.493 32.092 29.460 0.231 0.000 1.408 255 W HN 0.634 nan 8.180 nan 0.000 0.492 256 R N 3.074 123.921 120.500 0.579 0.000 2.221 256 R HA 0.300 4.645 4.340 0.009 0.000 0.327 256 R C 0.781 177.177 176.300 0.160 0.000 1.033 256 R CA -0.113 56.186 56.100 0.332 0.000 0.887 256 R CB 0.667 31.129 30.300 0.271 0.000 1.057 256 R HN 0.590 nan 8.270 nan 0.000 0.455 257 L N 3.313 124.581 121.223 0.075 0.000 2.463 257 L HA 0.016 4.361 4.340 0.009 0.000 0.219 257 L C 1.420 178.215 176.870 -0.125 0.000 1.088 257 L CA 0.250 55.113 54.840 0.039 0.000 0.849 257 L CB -0.115 42.036 42.059 0.153 0.000 1.012 257 L HN 0.718 nan 8.230 nan 0.000 0.468 258 D N -0.441 119.885 120.400 -0.123 0.000 2.317 258 D HA -0.131 4.515 4.640 0.009 0.000 0.211 258 D C 1.392 177.609 176.300 -0.138 0.000 0.966 258 D CA 1.316 55.253 54.000 -0.107 0.000 0.876 258 D CB -0.204 40.554 40.800 -0.071 0.000 0.927 258 D HN 0.300 nan 8.370 nan 0.000 0.519 259 T N -0.738 113.703 114.554 -0.188 0.000 3.188 259 T HA -0.046 4.309 4.350 0.009 0.000 0.250 259 T C 1.479 175.991 174.700 -0.314 0.000 1.077 259 T CA -0.146 61.839 62.100 -0.191 0.000 0.967 259 T CB -0.480 68.280 68.868 -0.179 0.000 1.006 259 T HN 0.200 nan 8.240 nan 0.000 0.552 260 N N 1.871 120.283 118.700 -0.479 0.000 2.334 260 N HA -0.244 4.501 4.740 0.009 0.000 0.187 260 N C 1.803 177.097 175.510 -0.359 0.000 1.016 260 N CA 0.920 53.514 53.050 -0.760 0.000 0.879 260 N CB -0.323 37.704 38.487 -0.767 0.000 0.965 260 N HN 0.310 nan 8.380 nan 0.000 0.438 261 R N 1.007 121.429 120.500 -0.130 0.000 2.148 261 R HA -0.041 4.304 4.340 0.009 0.000 0.227 261 R C 0.472 176.814 176.300 0.070 0.000 1.103 261 R CA 1.434 57.552 56.100 0.031 0.000 0.983 261 R CB -0.197 30.198 30.300 0.159 0.000 0.874 261 R HN 0.206 nan 8.270 nan 0.000 0.451 262 D N -0.712 119.709 120.400 0.036 0.000 2.349 262 D HA 0.260 4.905 4.640 0.009 0.000 0.214 262 D C 0.461 176.880 176.300 0.198 0.000 1.063 262 D CA 1.024 55.107 54.000 0.139 0.000 0.847 262 D CB 0.748 41.637 40.800 0.149 0.000 0.933 262 D HN 0.383 nan 8.370 nan 0.000 0.513 263 G N -0.166 108.632 108.800 -0.004 0.000 2.343 263 G HA2 0.056 4.021 3.960 0.009 0.000 0.562 263 G HA3 0.056 4.021 3.960 0.009 0.000 0.562 263 G C -1.863 172.840 174.900 -0.327 0.000 1.269 263 G CA -1.040 44.101 45.100 0.069 0.000 1.011 263 G HN 0.075 nan 8.290 nan 0.000 0.498 264 W N -0.673 120.712 121.300 0.141 0.000 3.217 264 W HA 0.795 5.458 4.660 0.006 0.000 0.323 264 W C -0.411 176.183 176.519 0.125 0.000 1.216 264 W CA -0.512 56.897 57.345 0.107 0.000 1.194 264 W CB 2.182 31.688 29.460 0.077 0.000 1.397 264 W HN 0.868 nan 8.180 nan 0.000 0.537 265 H N 0.803 119.990 119.070 0.195 0.000 3.098 265 H HA 0.190 4.749 4.556 0.005 0.000 0.293 265 H C -0.735 174.163 175.328 -0.717 0.000 1.231 265 H CA -0.628 55.277 56.048 -0.238 0.000 1.592 265 H CB 1.330 30.765 29.762 -0.545 0.000 2.251 265 H HN 0.427 nan 8.280 nan 0.000 0.415 266 S N 2.984 118.358 115.700 -0.543 0.000 2.617 266 S HA 0.666 5.141 4.470 0.009 0.000 0.269 266 S C -0.334 173.834 174.600 -0.720 0.000 1.292 266 S CA -0.560 57.074 58.200 -0.943 0.000 1.010 266 S CB 1.532 63.915 63.200 -1.361 0.000 0.944 266 S HN 0.449 nan 8.310 nan 0.000 0.536 267 W N -0.111 120.920 121.300 -0.448 0.000 3.031 267 W HA 0.514 5.178 4.660 0.007 0.000 0.337 267 W C -2.816 173.445 176.519 -0.430 0.000 1.187 267 W CA -2.592 54.574 57.345 -0.298 0.000 1.166 267 W CB 1.125 30.407 29.460 -0.295 0.000 1.437 267 W HN 0.454 nan 8.180 nan 0.000 0.551 268 P HA 0.145 nan 4.420 nan 0.000 0.275 268 P C 0.647 177.928 177.300 -0.031 0.000 1.228 268 P CA 0.013 62.775 63.100 -0.564 0.000 0.786 268 P CB 0.922 32.222 31.700 -0.667 0.000 0.927 269 I N 1.594 122.225 120.570 0.102 0.000 2.335 269 I HA -0.310 3.865 4.170 0.009 0.000 0.251 269 I C 2.167 178.461 176.117 0.296 0.000 1.129 269 I CA 1.859 63.372 61.300 0.356 0.000 1.402 269 I CB -0.551 37.593 38.000 0.240 0.000 1.069 269 I HN 0.386 nan 8.210 nan 0.000 0.424 270 A N -0.258 122.654 122.820 0.153 0.000 2.121 270 A HA -0.216 4.109 4.320 0.009 0.000 0.218 270 A C 1.953 179.700 177.584 0.272 0.000 1.154 270 A CA 1.411 53.557 52.037 0.181 0.000 0.679 270 A CB -0.744 18.345 19.000 0.149 0.000 0.795 270 A HN 0.401 nan 8.150 nan 0.000 0.458 271 H N -0.846 118.284 119.070 0.101 0.000 2.428 271 H HA 0.006 4.566 4.556 0.007 0.000 0.296 271 H C 1.995 177.260 175.328 -0.103 0.000 1.062 271 H CA 1.598 57.653 56.048 0.012 0.000 1.350 271 H CB 0.098 29.876 29.762 0.026 0.000 1.403 271 H HN 0.415 nan 8.280 nan 0.000 0.533 272 Q N -1.464 118.294 119.800 -0.070 0.000 2.394 272 Q HA 0.030 4.375 4.340 0.009 0.000 0.218 272 Q C 0.028 175.617 176.000 -0.686 0.000 0.907 272 Q CA 0.366 55.836 55.803 -0.554 0.000 0.919 272 Q CB 0.860 28.822 28.738 -1.294 0.000 1.051 272 Q HN 0.455 nan 8.270 nan 0.000 0.538 273 W N 2.759 123.953 121.300 -0.177 0.000 2.416 273 W HA 0.289 4.952 4.660 0.006 0.000 0.294 273 W C -1.919 174.564 176.519 -0.059 0.000 0.966 273 W CA -1.626 55.541 57.345 -0.296 0.000 1.686 273 W CB 0.927 29.998 29.460 -0.648 0.000 1.612 273 W HN 0.016 nan 8.180 nan 0.000 0.420 274 P HA -0.139 nan 4.420 nan 0.000 0.221 274 P C 0.777 178.184 177.300 0.179 0.000 1.150 274 P CA 1.662 64.854 63.100 0.153 0.000 0.800 274 P CB 0.522 32.281 31.700 0.098 0.000 0.787 275 Q N -0.406 119.551 119.800 0.262 0.000 2.247 275 Q HA 0.261 4.606 4.340 0.009 0.000 0.204 275 Q C 1.195 177.366 176.000 0.285 0.000 0.872 275 Q CA -0.301 55.653 55.803 0.252 0.000 0.951 275 Q CB 0.422 29.301 28.738 0.234 0.000 1.099 275 Q HN 0.182 nan 8.270 nan 0.000 0.501 276 G N 1.603 110.546 108.800 0.238 0.000 2.510 276 G HA2 0.354 4.319 3.960 0.009 0.000 0.280 276 G HA3 0.354 4.319 3.960 0.009 0.000 0.280 276 G C -2.399 172.270 174.900 -0.385 0.000 1.386 276 G CA -0.921 44.105 45.100 -0.123 0.000 1.047 276 G HN -0.020 nan 8.290 nan 0.000 0.527 277 P HA 0.166 nan 4.420 nan 0.000 0.276 277 P C 0.778 177.988 177.300 -0.149 0.000 1.252 277 P CA -0.132 62.766 63.100 -0.337 0.000 0.802 277 P CB 1.393 32.886 31.700 -0.344 0.000 1.035 278 S N -1.124 114.541 115.700 -0.057 0.000 2.489 278 S HA 0.035 4.510 4.470 0.009 0.000 0.228 278 S C 0.757 175.336 174.600 -0.035 0.000 0.995 278 S CA 0.672 58.854 58.200 -0.030 0.000 0.934 278 S CB -0.976 62.225 63.200 0.001 0.000 0.771 278 S HN 0.739 nan 8.310 nan 0.000 0.522 279 T N -1.062 113.460 114.554 -0.053 0.000 2.900 279 T HA 0.706 5.061 4.350 0.009 0.000 0.303 279 T C -1.085 173.541 174.700 -0.123 0.000 1.142 279 T CA -0.842 61.233 62.100 -0.041 0.000 1.007 279 T CB 1.879 70.751 68.868 0.006 0.000 1.156 279 T HN 0.033 nan 8.240 nan 0.000 0.490 280 V N 2.194 122.004 119.914 -0.174 0.000 2.448 280 V HA 0.412 4.538 4.120 0.009 0.000 0.295 280 V C -0.174 175.831 176.094 -0.148 0.000 1.025 280 V CA -0.683 61.422 62.300 -0.324 0.000 0.859 280 V CB 1.681 32.980 31.823 -0.873 0.000 0.988 280 V HN 1.010 nan 8.190 nan 0.000 0.431 281 D N 2.603 122.956 120.400 -0.077 0.000 2.355 281 D HA 0.441 5.086 4.640 0.009 0.000 0.206 281 D C 0.596 176.920 176.300 0.040 0.000 1.010 281 D CA 1.122 55.133 54.000 0.017 0.000 0.875 281 D CB 1.212 42.043 40.800 0.052 0.000 0.966 281 D HN 0.732 nan 8.370 nan 0.000 0.512 282 A N -0.286 122.534 122.820 0.001 0.000 2.599 282 A HA 0.741 5.066 4.320 0.009 0.000 0.294 282 A C -1.700 175.900 177.584 0.027 0.000 1.055 282 A CA -0.164 51.914 52.037 0.068 0.000 0.683 282 A CB 1.357 20.438 19.000 0.135 0.000 1.278 282 A HN 0.082 nan 8.150 nan 0.000 0.412 283 A N 0.263 123.149 122.820 0.110 0.000 2.594 283 A HA 1.021 5.346 4.320 0.009 0.000 0.295 283 A C -0.986 176.780 177.584 0.304 0.000 1.071 283 A CA -0.065 52.020 52.037 0.079 0.000 0.685 283 A CB 0.918 19.852 19.000 -0.110 0.000 1.285 283 A HN 2.314 nan 8.150 nan 0.000 0.405 284 F N -0.955 119.057 119.950 0.103 0.000 2.773 284 F HA 0.825 5.357 4.527 0.009 0.000 0.314 284 F C -0.480 175.435 175.800 0.191 0.000 1.160 284 F CA -0.330 57.744 58.000 0.123 0.000 0.920 284 F CB 1.062 40.075 39.000 0.021 0.000 1.323 284 F HN 0.997 nan 8.300 nan 0.000 0.457 285 S N 0.075 116.005 115.700 0.383 0.000 2.536 285 S HA 0.744 5.219 4.470 0.009 0.000 0.287 285 S C -2.124 172.774 174.600 0.497 0.000 1.101 285 S CA -0.405 58.003 58.200 0.347 0.000 0.950 285 S CB 2.127 65.500 63.200 0.289 0.000 1.056 285 S HN 1.199 nan 8.310 nan 0.000 0.481 286 W N 2.254 123.708 121.300 0.256 0.000 3.129 286 W HA 0.547 5.212 4.660 0.008 0.000 0.333 286 W C -0.046 176.588 176.519 0.192 0.000 1.141 286 W CA -0.423 57.052 57.345 0.217 0.000 1.224 286 W CB 0.725 30.311 29.460 0.210 0.000 1.393 286 W HN 1.109 nan 8.180 nan 0.000 0.499 287 E N 1.255 121.253 120.200 -0.337 0.000 3.259 287 E HA -0.354 4.001 4.350 0.009 0.000 0.332 287 E C 0.361 176.889 176.600 -0.120 0.000 1.477 287 E CA 2.167 58.338 56.400 -0.382 0.000 1.742 287 E CB -0.766 28.515 29.700 -0.699 0.000 1.842 287 E HN 0.606 nan 8.360 nan 0.000 0.499 288 D N 1.393 121.737 120.400 -0.094 0.000 2.358 288 D HA 0.201 4.846 4.640 0.009 0.000 0.224 288 D C -0.153 176.182 176.300 0.058 0.000 1.123 288 D CA 0.332 54.321 54.000 -0.018 0.000 0.833 288 D CB 0.101 40.890 40.800 -0.019 0.000 0.946 288 D HN 0.070 nan 8.370 nan 0.000 0.505 289 K N 0.087 120.544 120.400 0.095 0.000 2.118 289 K HA 0.467 4.792 4.320 0.009 0.000 0.254 289 K C -0.911 175.823 176.600 0.224 0.000 0.961 289 K CA -0.885 55.489 56.287 0.143 0.000 0.876 289 K CB 2.048 34.612 32.500 0.106 0.000 1.077 289 K HN -0.024 nan 8.250 nan 0.000 0.440 290 L N 3.821 125.142 121.223 0.164 0.000 2.325 290 L HA 0.404 4.749 4.340 0.009 0.000 0.281 290 L C -1.505 175.383 176.870 0.030 0.000 1.004 290 L CA -0.576 54.352 54.840 0.147 0.000 0.823 290 L CB 0.730 42.860 42.059 0.118 0.000 1.236 290 L HN 0.623 nan 8.230 nan 0.000 0.415 291 Y N 4.844 124.955 120.300 -0.316 0.000 2.341 291 Y HA 0.529 5.084 4.550 0.008 0.000 0.337 291 Y C 0.037 175.710 175.900 -0.379 0.000 1.014 291 Y CA -0.868 56.959 58.100 -0.454 0.000 1.111 291 Y CB 1.627 39.449 38.460 -1.063 0.000 1.194 291 Y HN 0.327 nan 8.280 nan 0.000 0.462 292 L N 5.460 126.632 121.223 -0.084 0.000 2.349 292 L HA 0.594 4.940 4.340 0.009 0.000 0.278 292 L C -0.818 176.064 176.870 0.021 0.000 0.996 292 L CA -0.588 54.143 54.840 -0.182 0.000 0.825 292 L CB 1.617 43.434 42.059 -0.403 0.000 1.243 292 L HN 0.514 nan 8.230 nan 0.000 0.412 293 I N 3.033 123.608 120.570 0.009 0.000 2.412 293 I HA 0.397 4.572 4.170 0.009 0.000 0.296 293 I C -0.282 175.869 176.117 0.057 0.000 0.987 293 I CA -0.360 61.004 61.300 0.107 0.000 1.180 293 I CB 1.888 39.971 38.000 0.139 0.000 1.340 293 I HN 0.621 nan 8.210 nan 0.000 0.455 294 Q N 5.159 125.033 119.800 0.122 0.000 2.292 294 Q HA 0.256 4.602 4.340 0.009 0.000 0.270 294 Q C -0.312 175.749 176.000 0.102 0.000 1.024 294 Q CA -0.425 55.430 55.803 0.087 0.000 0.768 294 Q CB 1.729 30.526 28.738 0.098 0.000 1.250 294 Q HN 0.887 nan 8.270 nan 0.000 0.447 295 D N 1.596 122.042 120.400 0.078 0.000 4.304 295 D HA -0.354 4.291 4.640 0.009 0.000 0.242 295 D C 0.026 176.370 176.300 0.073 0.000 0.625 295 D CA 2.613 56.656 54.000 0.072 0.000 0.997 295 D CB -1.093 39.744 40.800 0.061 0.000 0.459 295 D HN 0.539 nan 8.370 nan 0.000 0.378 296 T N -0.505 114.087 114.554 0.063 0.000 3.200 296 T HA 0.241 4.596 4.350 0.009 0.000 0.284 296 T C -0.179 174.549 174.700 0.046 0.000 1.009 296 T CA -0.442 61.689 62.100 0.051 0.000 0.907 296 T CB 0.150 69.033 68.868 0.025 0.000 1.120 296 T HN 0.233 nan 8.240 nan 0.000 0.534 297 K N 1.807 122.245 120.400 0.063 0.000 2.206 297 K HA 0.632 4.957 4.320 0.009 0.000 0.264 297 K C -1.001 175.648 176.600 0.082 0.000 0.967 297 K CA -0.535 55.768 56.287 0.025 0.000 0.844 297 K CB 2.342 34.869 32.500 0.044 0.000 1.099 297 K HN -0.037 nan 8.250 nan 0.000 0.441 298 V N 4.074 123.997 119.914 0.014 0.000 2.495 298 V HA 0.365 4.490 4.120 0.009 0.000 0.298 298 V C -1.160 174.930 176.094 -0.007 0.000 1.031 298 V CA -0.925 61.442 62.300 0.112 0.000 0.871 298 V CB 0.793 32.728 31.823 0.186 0.000 0.988 298 V HN 0.585 nan 8.190 nan 0.000 0.432 299 Y N 2.664 122.928 120.300 -0.061 0.000 2.429 299 Y HA 0.728 5.284 4.550 0.010 0.000 0.342 299 Y C -0.056 175.488 175.900 -0.593 0.000 1.004 299 Y CA -0.993 56.963 58.100 -0.239 0.000 1.075 299 Y CB 2.229 40.618 38.460 -0.119 0.000 1.214 299 Y HN 0.364 nan 8.280 nan 0.000 0.455 300 V N 4.171 123.510 119.914 -0.958 0.000 2.540 300 V HA 0.474 4.599 4.120 0.009 0.000 0.302 300 V C -1.009 174.603 176.094 -0.803 0.000 1.035 300 V CA -1.102 60.577 62.300 -1.035 0.000 0.873 300 V CB 1.403 32.332 31.823 -1.491 0.000 0.992 300 V HN 0.502 nan 8.190 nan 0.000 0.428 301 F N 3.643 123.437 119.950 -0.262 0.000 2.520 301 F HA 0.612 5.144 4.527 0.009 0.000 0.322 301 F C 0.190 176.006 175.800 0.025 0.000 1.103 301 F CA -0.679 57.301 58.000 -0.034 0.000 0.926 301 F CB 1.605 40.673 39.000 0.113 0.000 1.154 301 F HN 0.213 nan 8.300 nan 0.000 0.453 302 L N 1.629 122.982 121.223 0.216 0.000 2.452 302 L HA 0.288 4.633 4.340 0.009 0.000 0.267 302 L C 1.056 178.107 176.870 0.302 0.000 1.188 302 L CA -0.099 54.850 54.840 0.182 0.000 0.821 302 L CB 0.858 42.987 42.059 0.116 0.000 1.102 302 L HN 0.816 nan 8.230 nan 0.000 0.470 303 T N -3.383 111.339 114.554 0.280 0.000 3.296 303 T HA 0.156 4.511 4.350 0.009 0.000 0.285 303 T C 0.966 175.830 174.700 0.273 0.000 1.014 303 T CA -0.708 61.599 62.100 0.344 0.000 0.920 303 T CB 0.150 69.313 68.868 0.493 0.000 1.143 303 T HN 0.458 nan 8.240 nan 0.000 0.522 304 K N 2.239 122.724 120.400 0.142 0.000 1.964 304 K HA 0.078 4.403 4.320 0.009 0.000 0.218 304 K C 1.398 177.962 176.600 -0.059 0.000 1.043 304 K CA 1.211 57.534 56.287 0.061 0.000 0.966 304 K CB -0.929 31.591 32.500 0.033 0.000 0.739 304 K HN 0.407 nan 8.250 nan 0.000 0.443 305 G N 0.654 109.394 108.800 -0.100 0.000 3.678 305 G HA2 0.495 4.460 3.960 0.009 0.000 0.344 305 G HA3 0.495 4.460 3.960 0.009 0.000 0.344 305 G C 0.046 174.808 174.900 -0.230 0.000 1.450 305 G CA 0.136 45.128 45.100 -0.180 0.000 1.078 305 G HN 0.596 nan 8.290 nan 0.000 0.474 306 G N 0.898 109.493 108.800 -0.340 0.000 2.587 306 G HA2 -0.077 3.888 3.960 0.009 0.000 0.212 306 G HA3 -0.077 3.888 3.960 0.009 0.000 0.212 306 G C -1.036 173.545 174.900 -0.532 0.000 1.327 306 G CA -0.856 43.946 45.100 -0.496 0.000 0.898 306 G HN 0.636 nan 8.290 nan 0.000 0.551 307 Y N 0.901 121.111 120.300 -0.150 0.000 2.331 307 Y HA 0.655 5.209 4.550 0.007 0.000 0.338 307 Y C 0.842 176.818 175.900 0.127 0.000 0.976 307 Y CA -0.445 57.622 58.100 -0.054 0.000 1.137 307 Y CB 2.114 40.340 38.460 -0.390 0.000 1.172 307 Y HN 0.565 nan 8.280 nan 0.000 0.478 308 T N 4.909 119.703 114.554 0.399 0.000 2.792 308 T HA 0.309 4.665 4.350 0.009 0.000 0.280 308 T C -0.695 174.175 174.700 0.282 0.000 0.990 308 T CA -0.652 61.624 62.100 0.293 0.000 0.960 308 T CB 1.082 70.031 68.868 0.136 0.000 0.939 308 T HN 0.371 nan 8.240 nan 0.000 0.439 309 L N 4.947 126.262 121.223 0.152 0.000 2.462 309 L HA 0.285 4.630 4.340 0.009 0.000 0.272 309 L C -0.160 176.634 176.870 -0.127 0.000 1.166 309 L CA 0.108 54.797 54.840 -0.252 0.000 0.880 309 L CB 0.346 42.296 42.059 -0.182 0.000 1.142 309 L HN 0.449 nan 8.230 nan 0.000 0.473 310 V N 5.751 125.550 119.914 -0.192 0.000 2.479 310 V HA 0.054 4.179 4.120 0.009 0.000 0.281 310 V C 0.641 176.812 176.094 0.129 0.000 1.031 310 V CA -0.478 61.811 62.300 -0.019 0.000 1.038 310 V CB 0.565 32.346 31.823 -0.070 0.000 0.981 310 V HN 0.913 nan 8.190 nan 0.000 0.478 311 N N 4.165 122.906 118.700 0.068 0.000 2.357 311 N HA 0.183 4.928 4.740 0.009 0.000 0.257 311 N C 1.078 176.589 175.510 0.002 0.000 1.250 311 N CA 1.690 54.759 53.050 0.032 0.000 0.862 311 N CB 0.628 39.124 38.487 0.014 0.000 1.066 311 N HN 1.031 nan 8.380 nan 0.000 0.468 312 G N 1.300 110.057 108.800 -0.072 0.000 2.175 312 G HA2 -0.258 3.707 3.960 0.009 0.000 0.244 312 G HA3 -0.258 3.707 3.960 0.009 0.000 0.244 312 G C -0.379 174.278 174.900 -0.406 0.000 0.982 312 G CA 0.166 45.134 45.100 -0.220 0.000 0.641 312 G HN 0.575 nan 8.290 nan 0.000 0.527 313 Y N 1.566 121.770 120.300 -0.161 0.000 2.432 313 Y HA 0.597 5.152 4.550 0.008 0.000 0.322 313 Y C -1.342 174.387 175.900 -0.285 0.000 1.246 313 Y CA -1.757 56.198 58.100 -0.242 0.000 1.268 313 Y CB 1.164 39.447 38.460 -0.295 0.000 1.276 313 Y HN 0.022 nan 8.280 nan 0.000 0.499 314 P HA 0.249 nan 4.420 nan 0.000 0.274 314 P C -1.545 175.575 177.300 -0.300 0.000 1.237 314 P CA -0.472 62.324 63.100 -0.507 0.000 0.793 314 P CB 1.348 32.304 31.700 -1.241 0.000 0.977 315 K N 0.897 121.188 120.400 -0.182 0.000 2.435 315 K HA 0.412 4.737 4.320 0.009 0.000 0.251 315 K C -0.046 176.515 176.600 -0.065 0.000 0.954 315 K CA -1.007 55.184 56.287 -0.160 0.000 0.820 315 K CB 1.794 34.170 32.500 -0.206 0.000 1.292 315 K HN 0.269 nan 8.250 nan 0.000 0.436 316 R N 1.893 122.358 120.500 -0.059 0.000 2.522 316 R HA -0.024 4.321 4.340 0.009 0.000 0.284 316 R C 1.281 177.591 176.300 0.017 0.000 1.032 316 R CA -0.039 56.047 56.100 -0.023 0.000 1.049 316 R CB 0.067 30.347 30.300 -0.033 0.000 0.956 316 R HN 0.575 nan 8.270 nan 0.000 0.422 317 L N 4.163 125.410 121.223 0.040 0.000 2.010 317 L HA -0.299 4.046 4.340 0.009 0.000 0.219 317 L C 2.101 179.017 176.870 0.076 0.000 1.077 317 L CA 2.443 57.332 54.840 0.080 0.000 0.773 317 L CB -0.512 41.595 42.059 0.081 0.000 0.892 317 L HN 0.800 nan 8.230 nan 0.000 0.436 318 E N -1.444 118.768 120.200 0.019 0.000 2.274 318 E HA -0.226 4.129 4.350 0.009 0.000 0.194 318 E C 2.101 178.700 176.600 -0.001 0.000 0.996 318 E CA 0.986 57.378 56.400 -0.012 0.000 0.840 318 E CB -0.432 29.219 29.700 -0.082 0.000 0.772 318 E HN 0.511 nan 8.360 nan 0.000 0.491 319 K N 0.785 121.186 120.400 0.001 0.000 2.167 319 K HA -0.140 4.185 4.320 0.009 0.000 0.203 319 K C 1.777 178.392 176.600 0.024 0.000 1.052 319 K CA 1.308 57.592 56.287 -0.004 0.000 0.956 319 K CB 0.243 32.727 32.500 -0.025 0.000 0.735 319 K HN 0.058 nan 8.250 nan 0.000 0.451 320 E N 0.398 120.634 120.200 0.061 0.000 2.075 320 E HA 0.012 4.367 4.350 0.009 0.000 0.190 320 E C 1.238 177.908 176.600 0.117 0.000 0.969 320 E CA 0.952 57.419 56.400 0.113 0.000 0.815 320 E CB 0.266 30.072 29.700 0.175 0.000 0.776 320 E HN 0.310 nan 8.360 nan 0.000 0.457 321 L N -0.734 120.560 121.223 0.119 0.000 3.069 321 L HA 0.513 4.858 4.340 0.009 0.000 0.271 321 L C 0.788 177.788 176.870 0.216 0.000 1.201 321 L CA -0.211 54.693 54.840 0.106 0.000 1.015 321 L CB 0.777 42.872 42.059 0.059 0.000 1.371 321 L HN 0.268 nan 8.230 nan 0.000 0.574 322 G N 0.636 109.525 108.800 0.149 0.000 2.681 322 G HA2 -0.185 3.780 3.960 0.009 0.000 0.220 322 G HA3 -0.185 3.780 3.960 0.009 0.000 0.220 322 G C -0.488 174.379 174.900 -0.056 0.000 1.353 322 G CA -0.112 45.047 45.100 0.100 0.000 0.872 322 G HN 0.204 nan 8.290 nan 0.000 0.557 323 S N 0.583 116.033 115.700 -0.417 0.000 2.547 323 S HA 0.774 5.249 4.470 0.009 0.000 0.281 323 S C -2.775 170.987 174.600 -1.397 0.000 1.118 323 S CA -0.577 57.071 58.200 -0.919 0.000 0.947 323 S CB 2.006 64.893 63.200 -0.521 0.000 1.053 323 S HN 0.657 nan 8.310 nan 0.000 0.482 324 P HA 0.181 nan 4.420 nan 0.000 0.266 324 P C -2.078 174.838 177.300 -0.640 0.000 1.195 324 P CA -1.042 61.254 63.100 -1.340 0.000 0.768 324 P CB -0.010 30.857 31.700 -1.388 0.000 0.838 325 P HA -0.101 nan 4.420 nan 0.000 0.223 325 P C 1.216 178.419 177.300 -0.162 0.000 1.151 325 P CA 0.875 63.841 63.100 -0.223 0.000 0.787 325 P CB -0.166 31.456 31.700 -0.129 0.000 0.788 326 V N -4.349 115.483 119.914 -0.137 0.000 2.878 326 V HA 0.239 4.365 4.120 0.009 0.000 0.250 326 V C 1.009 177.081 176.094 -0.036 0.000 1.075 326 V CA 0.767 63.045 62.300 -0.036 0.000 1.096 326 V CB -0.437 31.441 31.823 0.092 0.000 0.724 326 V HN -0.115 nan 8.190 nan 0.000 0.467 327 I N -0.749 119.756 120.570 -0.108 0.000 3.066 327 I HA 0.422 4.597 4.170 0.009 0.000 0.307 327 I C -0.870 175.133 176.117 -0.189 0.000 1.366 327 I CA -0.346 60.900 61.300 -0.091 0.000 0.972 327 I CB 2.341 40.346 38.000 0.008 0.000 1.307 327 I HN -0.069 nan 8.210 nan 0.000 0.470 328 S N 4.560 120.183 115.700 -0.128 0.000 2.528 328 S HA 0.579 5.054 4.470 0.009 0.000 0.303 328 S C -0.706 173.822 174.600 -0.120 0.000 1.123 328 S CA -0.579 57.530 58.200 -0.151 0.000 1.138 328 S CB -0.081 63.054 63.200 -0.108 0.000 0.984 328 S HN 0.389 nan 8.310 nan 0.000 0.474 329 L N 4.747 125.874 121.223 -0.160 0.000 2.462 329 L HA 0.283 4.628 4.340 0.009 0.000 0.272 329 L C 1.460 178.310 176.870 -0.033 0.000 1.166 329 L CA -0.148 54.645 54.840 -0.077 0.000 0.880 329 L CB 0.489 42.495 42.059 -0.088 0.000 1.142 329 L HN 0.626 nan 8.230 nan 0.000 0.473 330 E N 2.479 122.683 120.200 0.007 0.000 2.364 330 E HA 0.254 4.609 4.350 0.009 0.000 0.196 330 E C 0.229 176.854 176.600 0.040 0.000 0.990 330 E CA 0.326 56.736 56.400 0.017 0.000 0.886 330 E CB 0.921 30.634 29.700 0.023 0.000 0.866 330 E HN 0.723 nan 8.360 nan 0.000 0.493 331 A N -0.034 122.822 122.820 0.060 0.000 2.581 331 A HA 0.617 4.942 4.320 0.009 0.000 0.290 331 A C -1.375 176.279 177.584 0.116 0.000 1.119 331 A CA -0.489 51.599 52.037 0.084 0.000 0.670 331 A CB 1.668 20.718 19.000 0.083 0.000 1.280 331 A HN -0.052 nan 8.150 nan 0.000 0.425 332 V N -0.252 119.738 119.914 0.128 0.000 3.078 332 V HA 0.525 4.650 4.120 0.009 0.000 0.311 332 V C -0.723 175.460 176.094 0.149 0.000 1.138 332 V CA -0.354 62.042 62.300 0.160 0.000 1.007 332 V CB 2.351 34.272 31.823 0.163 0.000 1.045 332 V HN 0.987 nan 8.190 nan 0.000 0.432 333 D N 1.649 122.149 120.400 0.167 0.000 2.455 333 D HA 0.525 5.170 4.640 0.009 0.000 0.228 333 D C 0.186 176.590 176.300 0.173 0.000 1.070 333 D CA 1.132 55.233 54.000 0.168 0.000 0.881 333 D CB 1.436 42.349 40.800 0.188 0.000 1.087 333 D HN 0.703 nan 8.370 nan 0.000 0.498 334 A N -0.180 122.739 122.820 0.165 0.000 2.586 334 A HA 0.808 5.134 4.320 0.009 0.000 0.290 334 A C -1.694 175.965 177.584 0.125 0.000 1.086 334 A CA -0.122 52.019 52.037 0.173 0.000 0.665 334 A CB 1.465 20.593 19.000 0.213 0.000 1.279 334 A HN 0.100 nan 8.150 nan 0.000 0.423 335 A N -0.236 122.674 122.820 0.149 0.000 2.604 335 A HA 0.901 5.227 4.320 0.009 0.000 0.295 335 A C -1.290 176.403 177.584 0.181 0.000 1.067 335 A CA -0.100 51.959 52.037 0.038 0.000 0.683 335 A CB 0.878 19.892 19.000 0.023 0.000 1.281 335 A HN 2.260 nan 8.150 nan 0.000 0.407 336 F N -0.641 119.292 119.950 -0.029 0.000 2.615 336 F HA 0.731 5.263 4.527 0.008 0.000 0.312 336 F C -1.644 174.139 175.800 -0.028 0.000 1.119 336 F CA -1.117 56.897 58.000 0.023 0.000 0.979 336 F CB 1.327 40.339 39.000 0.020 0.000 1.266 336 F HN 0.347 nan 8.300 nan 0.000 0.444 337 V N 2.943 122.988 119.914 0.219 0.000 2.380 337 V HA 0.290 4.415 4.120 0.009 0.000 0.286 337 V C -0.328 175.930 176.094 0.273 0.000 1.015 337 V CA -0.761 61.638 62.300 0.165 0.000 0.834 337 V CB 1.175 33.078 31.823 0.134 0.000 1.009 337 V HN 1.124 nan 8.190 nan 0.000 0.428 338 c N 7.968 126.729 118.600 0.268 0.000 2.637 338 c HA 0.287 4.863 4.570 0.009 0.000 0.418 338 c C -1.687 172.505 174.090 0.169 0.000 1.319 338 c CA -0.947 55.499 56.329 0.197 0.000 1.949 338 c CB 0.277 42.878 42.510 0.152 0.000 2.639 338 c HN 0.641 nan 8.230 nan 0.000 0.594 339 P HA 0.124 nan 4.420 nan 0.000 0.260 339 P C 0.690 178.061 177.300 0.117 0.000 1.172 339 P CA 1.623 64.806 63.100 0.138 0.000 0.760 339 P CB 0.131 31.899 31.700 0.113 0.000 0.773 340 G N 1.425 110.304 108.800 0.132 0.000 2.157 340 G HA2 -0.216 3.749 3.960 0.009 0.000 0.248 340 G HA3 -0.216 3.749 3.960 0.009 0.000 0.248 340 G C 0.266 175.246 174.900 0.134 0.000 0.979 340 G CA 0.224 45.393 45.100 0.115 0.000 0.650 340 G HN 0.810 nan 8.290 nan 0.000 0.529 341 S N -0.674 115.124 115.700 0.162 0.000 2.638 341 S HA 0.740 5.215 4.470 0.009 0.000 0.298 341 S C 1.229 175.943 174.600 0.191 0.000 1.111 341 S CA 0.656 58.934 58.200 0.130 0.000 1.027 341 S CB 1.559 64.810 63.200 0.085 0.000 1.064 341 S HN 1.122 nan 8.310 nan 0.000 0.525 342 S N 1.819 117.564 115.700 0.074 0.000 2.603 342 S HA 0.362 4.837 4.470 0.009 0.000 0.232 342 S C 0.256 174.652 174.600 -0.340 0.000 1.016 342 S CA -0.484 57.663 58.200 -0.089 0.000 0.976 342 S CB -0.005 63.242 63.200 0.080 0.000 0.921 342 S HN 0.607 nan 8.310 nan 0.000 0.516 343 R N 1.621 121.997 120.500 -0.207 0.000 2.248 343 R HA 0.409 4.754 4.340 0.009 0.000 0.328 343 R C -0.842 175.244 176.300 -0.356 0.000 1.067 343 R CA -0.515 55.434 56.100 -0.253 0.000 0.924 343 R CB 0.608 30.746 30.300 -0.271 0.000 1.013 343 R HN 0.273 nan 8.270 nan 0.000 0.454 344 L N 3.388 124.293 121.223 -0.529 0.000 2.350 344 L HA 0.283 4.628 4.340 0.009 0.000 0.275 344 L C -0.894 175.516 176.870 -0.767 0.000 1.099 344 L CA -0.264 54.154 54.840 -0.702 0.000 0.808 344 L CB 0.884 42.406 42.059 -0.896 0.000 1.149 344 L HN 0.532 nan 8.230 nan 0.000 0.442 345 H N 5.340 123.926 119.070 -0.805 0.000 2.505 345 H HA 0.632 5.193 4.556 0.008 0.000 0.338 345 H C -0.710 174.196 175.328 -0.704 0.000 1.057 345 H CA -0.318 55.215 56.048 -0.859 0.000 1.202 345 H CB 1.611 30.437 29.762 -1.559 0.000 1.466 345 H HN 0.600 nan 8.280 nan 0.000 0.499 346 I N 3.663 124.013 120.570 -0.366 0.000 2.533 346 I HA 0.338 4.513 4.170 0.009 0.000 0.290 346 I C -1.113 175.014 176.117 0.017 0.000 1.056 346 I CA -0.768 60.410 61.300 -0.202 0.000 1.057 346 I CB 1.378 39.157 38.000 -0.368 0.000 1.240 346 I HN 0.529 nan 8.210 nan 0.000 0.423 347 M N 6.284 125.910 119.600 0.043 0.000 2.383 347 M HA 0.688 5.174 4.480 0.009 0.000 0.325 347 M C -0.773 175.655 176.300 0.213 0.000 1.092 347 M CA -0.322 54.994 55.300 0.026 0.000 0.961 347 M CB 2.250 34.809 32.600 -0.068 0.000 1.672 347 M HN 0.569 nan 8.290 nan 0.000 0.438 348 A N 2.316 125.292 122.820 0.260 0.000 2.402 348 A HA 0.802 5.127 4.320 0.009 0.000 0.291 348 A C 0.272 177.992 177.584 0.225 0.000 1.051 348 A CA -0.067 52.144 52.037 0.290 0.000 0.716 348 A CB 0.633 19.855 19.000 0.369 0.000 1.223 348 A HN 1.158 nan 8.150 nan 0.000 0.425 349 G N 2.806 111.725 108.800 0.198 0.000 2.660 349 G HA2 -0.367 3.598 3.960 0.009 0.000 0.321 349 G HA3 -0.367 3.598 3.960 0.009 0.000 0.321 349 G C 0.705 175.731 174.900 0.211 0.000 1.246 349 G CA 1.041 46.238 45.100 0.162 0.000 1.000 349 G HN 1.568 nan 8.290 nan 0.000 0.550 350 R N 0.616 121.220 120.500 0.174 0.000 2.426 350 R HA 0.391 4.736 4.340 0.009 0.000 0.263 350 R C 0.326 176.850 176.300 0.373 0.000 0.961 350 R CA -0.179 56.070 56.100 0.248 0.000 1.086 350 R CB 0.237 30.599 30.300 0.103 0.000 1.186 350 R HN 0.233 nan 8.270 nan 0.000 0.537 351 R N 1.315 121.864 120.500 0.081 0.000 2.637 351 R HA 0.389 4.734 4.340 0.009 0.000 0.291 351 R C -1.091 174.722 176.300 -0.811 0.000 0.963 351 R CA -1.315 54.502 56.100 -0.472 0.000 0.901 351 R CB 1.759 31.479 30.300 -0.966 0.000 1.160 351 R HN 0.024 nan 8.270 nan 0.000 0.457 352 L N 2.576 123.126 121.223 -1.122 0.000 2.333 352 L HA 0.629 4.974 4.340 0.009 0.000 0.280 352 L C -1.451 175.002 176.870 -0.694 0.000 1.004 352 L CA -0.432 53.800 54.840 -1.013 0.000 0.820 352 L CB 1.264 42.520 42.059 -1.339 0.000 1.247 352 L HN 0.498 nan 8.230 nan 0.000 0.416 353 W N 5.321 126.469 121.300 -0.252 0.000 2.950 353 W HA 0.435 5.100 4.660 0.008 0.000 0.340 353 W C -1.011 175.306 176.519 -0.335 0.000 1.139 353 W CA -0.889 56.328 57.345 -0.214 0.000 1.188 353 W CB 1.792 31.206 29.460 -0.077 0.000 1.426 353 W HN 0.665 nan 8.180 nan 0.000 0.531 354 W N 2.703 123.835 121.300 -0.280 0.000 2.627 354 W HA 0.714 5.379 4.660 0.008 0.000 0.339 354 W C -1.761 174.452 176.519 -0.510 0.000 1.058 354 W CA -1.289 55.671 57.345 -0.641 0.000 1.223 354 W CB 0.767 29.759 29.460 -0.780 0.000 1.389 354 W HN 0.351 nan 8.180 nan 0.000 0.541 355 L N 0.312 121.258 121.223 -0.462 0.000 2.479 355 L HA 0.617 4.962 4.340 0.009 0.000 0.255 355 L C -1.224 175.485 176.870 -0.267 0.000 1.026 355 L CA -0.795 53.713 54.840 -0.554 0.000 0.842 355 L CB 1.999 43.557 42.059 -0.835 0.000 1.444 355 L HN 0.359 nan 8.230 nan 0.000 0.409 356 D N 0.694 120.968 120.400 -0.211 0.000 2.303 356 D HA 0.387 5.032 4.640 0.009 0.000 0.236 356 D C 0.730 176.840 176.300 -0.316 0.000 1.068 356 D CA -0.223 53.673 54.000 -0.173 0.000 0.830 356 D CB 1.940 42.726 40.800 -0.023 0.000 1.109 356 D HN 0.773 nan 8.370 nan 0.000 0.496 357 L N 3.417 124.316 121.223 -0.540 0.000 2.353 357 L HA -0.126 4.219 4.340 0.009 0.000 0.220 357 L C 2.283 178.892 176.870 -0.436 0.000 1.133 357 L CA 0.964 55.384 54.840 -0.699 0.000 0.798 357 L CB -0.068 41.121 42.059 -1.451 0.000 0.922 357 L HN 0.300 nan 8.230 nan 0.000 0.445 358 K N -0.719 119.528 120.400 -0.254 0.000 2.148 358 K HA -0.079 4.246 4.320 0.009 0.000 0.204 358 K C 2.190 178.802 176.600 0.020 0.000 1.050 358 K CA 1.166 57.467 56.287 0.024 0.000 0.942 358 K CB -0.006 32.548 32.500 0.089 0.000 0.724 358 K HN 0.130 nan 8.250 nan 0.000 0.446 359 S N 0.053 115.729 115.700 -0.040 0.000 2.481 359 S HA 0.024 4.499 4.470 0.009 0.000 0.231 359 S C 1.105 175.702 174.600 -0.005 0.000 0.996 359 S CA 0.598 58.786 58.200 -0.020 0.000 0.942 359 S CB -0.221 62.950 63.200 -0.048 0.000 0.768 359 S HN 0.632 nan 8.310 nan 0.000 0.520 360 G N 1.563 110.359 108.800 -0.007 0.000 2.596 360 G HA2 -0.326 3.639 3.960 0.009 0.000 0.295 360 G HA3 -0.326 3.639 3.960 0.009 0.000 0.295 360 G C 1.004 175.919 174.900 0.025 0.000 1.240 360 G CA 0.281 45.400 45.100 0.032 0.000 0.985 360 G HN 0.778 nan 8.290 nan 0.000 0.555 361 A N -1.112 121.729 122.820 0.035 0.000 2.070 361 A HA 0.105 4.430 4.320 0.009 0.000 0.220 361 A C 2.119 179.712 177.584 0.016 0.000 1.159 361 A CA 2.374 54.429 52.037 0.029 0.000 0.656 361 A CB -0.266 18.744 19.000 0.017 0.000 0.800 361 A HN 0.720 nan 8.150 nan 0.000 0.453 362 Q N 0.088 119.892 119.800 0.006 0.000 2.253 362 Q HA 0.454 4.799 4.340 0.009 0.000 0.210 362 Q C 0.405 176.399 176.000 -0.011 0.000 0.907 362 Q CA 0.252 56.051 55.803 -0.006 0.000 0.948 362 Q CB -0.025 28.708 28.738 -0.007 0.000 1.033 362 Q HN 0.585 nan 8.270 nan 0.000 0.471 363 A N 0.476 123.298 122.820 0.004 0.000 2.511 363 A HA 0.205 4.530 4.320 0.009 0.000 0.242 363 A C 0.106 177.710 177.584 0.033 0.000 1.069 363 A CA 0.099 52.124 52.037 -0.021 0.000 0.763 363 A CB 0.375 19.338 19.000 -0.061 0.000 1.001 363 A HN 0.153 nan 8.150 nan 0.000 0.498 364 T N 3.881 118.393 114.554 -0.070 0.000 2.733 364 T HA 0.322 4.677 4.350 0.009 0.000 0.294 364 T C -0.756 173.865 174.700 -0.131 0.000 0.956 364 T CA 0.109 62.163 62.100 -0.076 0.000 0.987 364 T CB -0.046 68.734 68.868 -0.147 0.000 0.920 364 T HN 0.522 nan 8.240 nan 0.000 0.470 365 W N 3.134 124.197 121.300 -0.395 0.000 2.356 365 W HA 0.331 4.996 4.660 0.008 0.000 0.311 365 W C 0.573 176.883 176.519 -0.348 0.000 1.328 365 W CA -0.768 56.312 57.345 -0.441 0.000 1.251 365 W CB -0.359 28.753 29.460 -0.578 0.000 1.280 365 W HN 0.376 nan 8.180 nan 0.000 0.524 366 T N 3.421 117.759 114.554 -0.360 0.000 2.749 366 T HA 0.138 4.494 4.350 0.009 0.000 0.287 366 T C -0.194 174.492 174.700 -0.023 0.000 0.970 366 T CA -0.692 61.230 62.100 -0.297 0.000 0.980 366 T CB 0.812 69.277 68.868 -0.671 0.000 0.924 366 T HN 0.286 nan 8.240 nan 0.000 0.456 367 E N 3.568 123.817 120.200 0.081 0.000 2.299 367 E HA 0.248 4.603 4.350 0.009 0.000 0.272 367 E C -0.721 175.837 176.600 -0.070 0.000 1.043 367 E CA -0.154 56.193 56.400 -0.089 0.000 0.895 367 E CB 0.366 30.007 29.700 -0.098 0.000 1.011 367 E HN 0.485 nan 8.360 nan 0.000 0.432 368 L N 6.449 127.596 121.223 -0.128 0.000 2.330 368 L HA 0.532 4.877 4.340 0.009 0.000 0.271 368 L C -2.038 174.791 176.870 -0.067 0.000 1.013 368 L CA -2.363 52.455 54.840 -0.037 0.000 0.816 368 L CB 1.568 43.641 42.059 0.023 0.000 1.287 368 L HN 0.514 nan 8.230 nan 0.000 0.435 369 P HA 0.201 nan 4.420 nan 0.000 0.278 369 P C -1.533 175.900 177.300 0.221 0.000 1.238 369 P CA -0.172 62.991 63.100 0.106 0.000 0.794 369 P CB 0.745 32.497 31.700 0.087 0.000 0.955 370 W N 2.310 123.585 121.300 -0.040 0.000 3.005 370 W HA 0.422 5.086 4.660 0.008 0.000 0.343 370 W C -2.803 173.718 176.519 0.004 0.000 1.243 370 W CA -2.113 55.215 57.345 -0.027 0.000 1.186 370 W CB -0.337 29.099 29.460 -0.040 0.000 1.453 370 W HN 0.172 nan 8.180 nan 0.000 0.575 371 P HA 0.138 nan 4.420 nan 0.000 0.268 371 P C -0.086 176.890 177.300 -0.541 0.000 1.329 371 P CA 0.563 63.527 63.100 -0.227 0.000 0.899 371 P CB 0.593 32.207 31.700 -0.143 0.000 1.378 372 H N 0.074 118.506 119.070 -1.062 0.000 2.482 372 H HA 0.264 4.824 4.556 0.008 0.000 0.344 372 H C 0.471 175.144 175.328 -1.092 0.000 1.151 372 H CA -0.261 55.092 56.048 -1.159 0.000 1.300 372 H CB 2.271 31.127 29.762 -1.510 0.000 1.494 372 H HN 0.025 nan 8.280 nan 0.000 0.542 373 E N 0.354 120.237 120.200 -0.528 0.000 2.244 373 E HA 0.003 4.358 4.350 0.009 0.000 0.196 373 E C -0.057 176.410 176.600 -0.222 0.000 0.939 373 E CA 0.383 56.597 56.400 -0.310 0.000 0.884 373 E CB 0.729 30.317 29.700 -0.187 0.000 0.850 373 E HN 0.235 nan 8.360 nan 0.000 0.481 374 K N -0.067 120.140 120.400 -0.322 0.000 2.527 374 K HA 0.461 4.786 4.320 0.009 0.000 0.260 374 K C -1.842 174.486 176.600 -0.454 0.000 0.937 374 K CA -0.665 55.453 56.287 -0.282 0.000 0.826 374 K CB 2.209 34.553 32.500 -0.260 0.000 1.359 374 K HN -0.106 nan 8.250 nan 0.000 0.434 375 V N 2.455 122.304 119.914 -0.108 0.000 3.114 375 V HA 0.378 4.503 4.120 0.009 0.000 0.308 375 V C -0.887 175.338 176.094 0.217 0.000 1.168 375 V CA -0.521 61.821 62.300 0.070 0.000 1.015 375 V CB 2.430 34.382 31.823 0.215 0.000 1.050 375 V HN 0.960 nan 8.190 nan 0.000 0.433 376 D N 1.405 121.986 120.400 0.301 0.000 2.423 376 D HA 0.406 5.052 4.640 0.009 0.000 0.208 376 D C 0.423 176.869 176.300 0.242 0.000 1.068 376 D CA 1.292 55.457 54.000 0.275 0.000 0.860 376 D CB 1.449 42.420 40.800 0.286 0.000 0.992 376 D HN 0.799 nan 8.370 nan 0.000 0.504 377 G N -0.488 108.466 108.800 0.255 0.000 2.466 377 G HA2 0.600 4.565 3.960 0.009 0.000 0.291 377 G HA3 0.600 4.565 3.960 0.009 0.000 0.291 377 G C -1.820 173.241 174.900 0.267 0.000 1.460 377 G CA -0.039 45.211 45.100 0.250 0.000 0.791 377 G HN 0.188 nan 8.290 nan 0.000 0.505 378 A N -0.893 122.094 122.820 0.278 0.000 2.609 378 A HA 0.996 5.321 4.320 0.009 0.000 0.291 378 A C -1.951 175.810 177.584 0.295 0.000 1.096 378 A CA -0.644 51.570 52.037 0.295 0.000 0.684 378 A CB 2.170 21.402 19.000 0.386 0.000 1.282 378 A HN 2.212 nan 8.150 nan 0.000 0.412 379 L N -0.008 121.359 121.223 0.240 0.000 2.592 379 L HA 0.673 5.018 4.340 0.009 0.000 0.258 379 L C -1.557 175.395 176.870 0.137 0.000 0.926 379 L CA -0.105 54.886 54.840 0.251 0.000 0.885 379 L CB 1.520 43.750 42.059 0.285 0.000 1.380 379 L HN 1.284 nan 8.230 nan 0.000 0.415 380 c N 7.446 126.132 118.600 0.143 0.000 2.381 380 c HA 0.940 5.516 4.570 0.009 0.000 0.328 380 c C -0.569 173.600 174.090 0.131 0.000 1.190 380 c CA -0.434 55.916 56.329 0.035 0.000 1.369 380 c CB 0.340 42.814 42.510 -0.061 0.000 2.029 380 c HN 0.958 nan 8.230 nan 0.000 0.448 381 M N 3.313 122.989 119.600 0.127 0.000 2.603 381 M HA 0.545 5.030 4.480 0.009 0.000 0.275 381 M C -0.230 176.136 176.300 0.110 0.000 1.226 381 M CA -0.468 54.916 55.300 0.140 0.000 0.870 381 M CB 1.605 34.310 32.600 0.176 0.000 1.716 381 M HN 0.361 nan 8.290 nan 0.000 0.482 382 E N 1.301 121.559 120.200 0.097 0.000 2.072 382 E HA -0.025 4.330 4.350 0.009 0.000 0.191 382 E C -0.072 176.580 176.600 0.087 0.000 0.985 382 E CA 1.594 58.040 56.400 0.077 0.000 0.801 382 E CB 0.249 29.991 29.700 0.070 0.000 0.750 382 E HN 0.606 nan 8.360 nan 0.000 0.452 383 K N 1.343 121.805 120.400 0.103 0.000 2.118 383 K HA 0.288 4.613 4.320 0.009 0.000 0.264 383 K C -2.486 174.205 176.600 0.151 0.000 1.000 383 K CA -1.896 54.451 56.287 0.101 0.000 0.929 383 K CB 0.733 33.281 32.500 0.081 0.000 1.021 383 K HN -0.173 nan 8.250 nan 0.000 0.463 384 P HA 0.043 nan 4.420 nan 0.000 0.273 384 P C -0.855 176.520 177.300 0.125 0.000 1.250 384 P CA -0.566 62.661 63.100 0.212 0.000 0.793 384 P CB 0.471 32.259 31.700 0.146 0.000 1.011 385 L N 1.062 122.291 121.223 0.010 0.000 2.277 385 L HA 0.594 4.939 4.340 0.009 0.000 0.284 385 L C 0.771 177.571 176.870 -0.117 0.000 1.028 385 L CA 0.813 55.514 54.840 -0.232 0.000 0.835 385 L CB -0.090 41.535 42.059 -0.724 0.000 1.215 385 L HN 0.910 nan 8.230 nan 0.000 0.425 386 G N 5.110 113.888 108.800 -0.035 0.000 2.582 386 G HA2 -0.131 3.834 3.960 0.009 0.000 0.222 386 G HA3 -0.131 3.834 3.960 0.009 0.000 0.222 386 G C -2.276 172.637 174.900 0.022 0.000 1.311 386 G CA -0.195 44.901 45.100 -0.005 0.000 0.915 386 G HN 0.423 nan 8.290 nan 0.000 0.528 387 P HA 0.139 nan 4.420 nan 0.000 0.235 387 P C 0.092 177.413 177.300 0.036 0.000 1.177 387 P CA 0.595 63.712 63.100 0.027 0.000 0.785 387 P CB 0.182 31.892 31.700 0.017 0.000 0.885 388 N N -0.041 118.684 118.700 0.042 0.000 2.342 388 N HA 0.240 4.985 4.740 0.009 0.000 0.293 388 N C -0.456 175.105 175.510 0.084 0.000 1.026 388 N CA -0.277 52.803 53.050 0.050 0.000 0.857 388 N CB 1.795 40.301 38.487 0.031 0.000 1.256 388 N HN -0.125 nan 8.380 nan 0.000 0.484 389 S N 0.428 116.169 115.700 0.070 0.000 2.646 389 S HA 0.187 4.663 4.470 0.009 0.000 0.276 389 S C 1.399 176.009 174.600 0.016 0.000 1.222 389 S CA -0.784 57.457 58.200 0.067 0.000 1.014 389 S CB 0.846 64.073 63.200 0.044 0.000 0.991 389 S HN 0.803 nan 8.310 nan 0.000 0.533 390 c N -0.036 118.541 118.600 -0.038 0.000 2.926 390 c HA 0.486 5.061 4.570 0.009 0.000 0.272 390 c C 0.991 175.031 174.090 -0.084 0.000 1.249 390 c CA -0.608 55.678 56.329 -0.072 0.000 1.691 390 c CB -1.105 41.336 42.510 -0.115 0.000 1.983 390 c HN 0.576 nan 8.230 nan 0.000 0.615 391 S N 0.830 116.484 115.700 -0.076 0.000 2.501 391 S HA 0.561 5.036 4.470 0.009 0.000 0.301 391 S C 1.023 175.615 174.600 -0.013 0.000 1.096 391 S CA 0.453 58.619 58.200 -0.056 0.000 1.063 391 S CB 1.456 64.616 63.200 -0.067 0.000 1.042 391 S HN 0.674 nan 8.310 nan 0.000 0.494 392 T N 0.296 114.853 114.554 0.005 0.000 3.018 392 T HA 0.159 4.514 4.350 0.009 0.000 0.246 392 T C 1.108 175.824 174.700 0.028 0.000 1.026 392 T CA 0.305 62.415 62.100 0.017 0.000 1.081 392 T CB -0.131 68.747 68.868 0.016 0.000 0.970 392 T HN 0.398 nan 8.240 nan 0.000 0.475 393 S N 0.570 116.296 115.700 0.043 0.000 2.539 393 S HA 0.602 5.077 4.470 0.009 0.000 0.221 393 S C 0.809 175.442 174.600 0.054 0.000 0.987 393 S CA -0.244 57.984 58.200 0.047 0.000 0.929 393 S CB 0.716 63.946 63.200 0.049 0.000 0.832 393 S HN 0.880 nan 8.310 nan 0.000 0.492 394 G N 2.090 110.923 108.800 0.056 0.000 2.827 394 G HA2 0.585 4.550 3.960 0.009 0.000 0.296 394 G HA3 0.585 4.550 3.960 0.009 0.000 0.296 394 G C -3.303 171.612 174.900 0.025 0.000 1.362 394 G CA -1.369 43.762 45.100 0.051 0.000 0.809 394 G HN -0.050 nan 8.290 nan 0.000 0.522 395 P HA 0.135 nan 4.420 nan 0.000 0.272 395 P C -0.627 176.631 177.300 -0.069 0.000 1.230 395 P CA -0.251 62.850 63.100 0.000 0.000 0.788 395 P CB 0.887 32.597 31.700 0.016 0.000 0.949 396 N N 0.728 119.359 118.700 -0.115 0.000 2.497 396 N HA 0.235 4.980 4.740 0.009 0.000 0.271 396 N C -0.435 174.802 175.510 -0.454 0.000 1.142 396 N CA -0.383 52.468 53.050 -0.332 0.000 0.965 396 N CB 0.109 38.354 38.487 -0.404 0.000 1.077 396 N HN 0.311 nan 8.380 nan 0.000 0.462 397 L N 4.463 125.375 121.223 -0.518 0.000 2.295 397 L HA 0.423 4.768 4.340 0.009 0.000 0.281 397 L C -1.728 174.927 176.870 -0.358 0.000 1.018 397 L CA -0.821 53.754 54.840 -0.440 0.000 0.841 397 L CB -0.320 41.510 42.059 -0.381 0.000 1.218 397 L HN 0.442 nan 8.230 nan 0.000 0.424 398 Y N 5.200 125.477 120.300 -0.040 0.000 2.387 398 Y HA 0.701 5.257 4.550 0.010 0.000 0.336 398 Y C -0.313 175.650 175.900 0.104 0.000 1.067 398 Y CA -0.769 57.373 58.100 0.069 0.000 1.114 398 Y CB 1.687 40.186 38.460 0.065 0.000 1.208 398 Y HN 0.399 nan 8.280 nan 0.000 0.458 399 L N 5.096 126.556 121.223 0.394 0.000 2.410 399 L HA 0.636 4.981 4.340 0.009 0.000 0.270 399 L C -0.853 176.284 176.870 0.446 0.000 0.983 399 L CA -0.884 54.164 54.840 0.348 0.000 0.822 399 L CB 1.977 44.169 42.059 0.221 0.000 1.285 399 L HN 0.570 nan 8.230 nan 0.000 0.409 400 I N -1.044 119.748 120.570 0.369 0.000 2.693 400 I HA 0.620 4.795 4.170 0.009 0.000 0.303 400 I C -0.700 175.676 176.117 0.432 0.000 1.025 400 I CA -0.528 60.982 61.300 0.351 0.000 1.086 400 I CB 2.246 40.382 38.000 0.225 0.000 1.268 400 I HN 0.611 nan 8.210 nan 0.000 0.440 401 H N 2.866 122.093 119.070 0.262 0.000 3.188 401 H HA 0.350 4.912 4.556 0.009 0.000 0.325 401 H C 0.263 175.684 175.328 0.154 0.000 1.033 401 H CA 0.256 56.445 56.048 0.235 0.000 1.443 401 H CB 1.542 31.491 29.762 0.311 0.000 1.968 401 H HN 1.137 nan 8.280 nan 0.000 0.449 402 G N 5.555 114.261 108.800 -0.157 0.000 2.622 402 G HA2 -0.311 3.654 3.960 0.009 0.000 0.307 402 G HA3 -0.311 3.654 3.960 0.009 0.000 0.307 402 G C -1.644 173.210 174.900 -0.077 0.000 1.226 402 G CA 0.307 45.299 45.100 -0.180 0.000 0.997 402 G HN 0.552 nan 8.290 nan 0.000 0.551 403 P HA 0.173 nan 4.420 nan 0.000 0.261 403 P C -0.022 177.212 177.300 -0.110 0.000 1.268 403 P CA 0.340 63.383 63.100 -0.095 0.000 0.833 403 P CB -0.151 31.490 31.700 -0.098 0.000 1.231 404 N N 0.283 118.920 118.700 -0.106 0.000 2.405 404 N HA 0.463 5.208 4.740 0.009 0.000 0.299 404 N C -1.096 174.279 175.510 -0.225 0.000 1.075 404 N CA -0.696 52.225 53.050 -0.215 0.000 0.884 404 N CB 1.311 39.615 38.487 -0.305 0.000 1.194 404 N HN -0.111 nan 8.380 nan 0.000 0.491 405 L N 2.430 123.461 121.223 -0.319 0.000 2.313 405 L HA 0.511 4.856 4.340 0.009 0.000 0.283 405 L C -1.721 174.970 176.870 -0.298 0.000 1.013 405 L CA -0.533 54.201 54.840 -0.177 0.000 0.816 405 L CB 0.409 42.410 42.059 -0.097 0.000 1.236 405 L HN 0.504 nan 8.230 nan 0.000 0.419 406 Y N 3.529 123.922 120.300 0.154 0.000 2.429 406 Y HA 0.626 5.182 4.550 0.009 0.000 0.342 406 Y C -0.155 175.786 175.900 0.067 0.000 1.004 406 Y CA -0.425 57.722 58.100 0.078 0.000 1.075 406 Y CB 2.020 40.594 38.460 0.190 0.000 1.214 406 Y HN 0.631 nan 8.280 nan 0.000 0.455 407 c N 3.662 122.253 118.600 -0.016 0.000 2.547 407 c HA 0.752 5.327 4.570 0.009 0.000 0.313 407 c C -1.479 172.373 174.090 -0.397 0.000 1.191 407 c CA -0.906 55.336 56.329 -0.145 0.000 1.474 407 c CB -0.388 42.064 42.510 -0.096 0.000 2.081 407 c HN 0.783 nan 8.230 nan 0.000 0.476 408 Y N 4.115 124.314 120.300 -0.168 0.000 2.536 408 Y HA 0.524 5.079 4.550 0.008 0.000 0.347 408 Y C 1.429 177.151 175.900 -0.296 0.000 1.000 408 Y CA -0.944 57.044 58.100 -0.187 0.000 1.051 408 Y CB 1.264 39.631 38.460 -0.156 0.000 1.259 408 Y HN 0.530 nan 8.280 nan 0.000 0.468 409 R N 0.731 121.096 120.500 -0.225 0.000 2.115 409 R HA -0.002 4.343 4.340 0.009 0.000 0.226 409 R C -0.422 175.582 176.300 -0.494 0.000 1.100 409 R CA 1.092 56.950 56.100 -0.403 0.000 0.980 409 R CB -0.609 29.366 30.300 -0.541 0.000 0.875 409 R HN 0.959 nan 8.270 nan 0.000 0.445 410 H N -5.046 114.014 119.070 -0.016 0.000 2.849 410 H HA 0.085 4.647 4.556 0.009 0.000 0.271 410 H C 0.571 175.848 175.328 -0.085 0.000 1.461 410 H CA -0.209 55.801 56.048 -0.063 0.000 1.146 410 H CB 0.357 30.091 29.762 -0.046 0.000 1.834 410 H HN -0.217 nan 8.280 nan 0.000 0.555 411 V N -1.090 118.903 119.914 0.132 0.000 2.548 411 V HA -0.127 3.998 4.120 0.009 0.000 0.249 411 V C 1.206 177.358 176.094 0.097 0.000 1.055 411 V CA 2.278 64.591 62.300 0.021 0.000 1.065 411 V CB -0.567 31.239 31.823 -0.029 0.000 0.681 411 V HN 0.701 nan 8.190 nan 0.000 0.462 412 D N 0.344 120.857 120.400 0.189 0.000 2.182 412 D HA -0.159 4.486 4.640 0.009 0.000 0.201 412 D C 2.131 178.538 176.300 0.179 0.000 0.986 412 D CA 1.483 55.562 54.000 0.130 0.000 0.847 412 D CB -0.160 40.653 40.800 0.021 0.000 0.942 412 D HN 0.481 nan 8.370 nan 0.000 0.467 413 K N 0.402 120.956 120.400 0.258 0.000 2.057 413 K HA -0.109 4.217 4.320 0.009 0.000 0.206 413 K C 2.206 178.849 176.600 0.073 0.000 1.050 413 K CA 0.248 56.617 56.287 0.137 0.000 0.935 413 K CB -0.308 32.203 32.500 0.018 0.000 0.715 413 K HN 0.107 nan 8.250 nan 0.000 0.439 414 L N 2.008 123.160 121.223 -0.118 0.000 2.046 414 L HA -0.179 4.166 4.340 0.009 0.000 0.208 414 L C 1.521 178.332 176.870 -0.097 0.000 1.077 414 L CA 1.786 56.359 54.840 -0.445 0.000 0.747 414 L CB -0.556 41.157 42.059 -0.577 0.000 0.896 414 L HN 0.114 nan 8.230 nan 0.000 0.432 415 N N 0.301 118.997 118.700 -0.007 0.000 2.188 415 N HA -0.097 4.648 4.740 0.009 0.000 0.184 415 N C 1.721 177.274 175.510 0.070 0.000 1.018 415 N CA 1.503 54.586 53.050 0.056 0.000 0.858 415 N CB -0.452 38.068 38.487 0.055 0.000 0.989 415 N HN 0.560 nan 8.380 nan 0.000 0.426 416 A N 0.344 123.206 122.820 0.070 0.000 2.132 416 A HA 0.412 4.737 4.320 0.009 0.000 0.213 416 A C 1.067 178.696 177.584 0.076 0.000 1.154 416 A CA 0.231 52.311 52.037 0.072 0.000 0.753 416 A CB -0.313 18.733 19.000 0.078 0.000 0.826 416 A HN 0.251 nan 8.150 nan 0.000 0.469 417 A N 0.343 123.223 122.820 0.099 0.000 2.520 417 A HA 0.301 4.626 4.320 0.009 0.000 0.245 417 A C 0.942 178.561 177.584 0.059 0.000 1.072 417 A CA 0.212 52.313 52.037 0.107 0.000 0.761 417 A CB 0.106 19.228 19.000 0.203 0.000 1.004 417 A HN 0.465 nan 8.150 nan 0.000 0.499 418 K N 1.144 121.567 120.400 0.038 0.000 2.262 418 K HA 0.051 4.376 4.320 0.009 0.000 0.200 418 K C -0.089 176.503 176.600 -0.013 0.000 1.049 418 K CA 0.556 56.849 56.287 0.011 0.000 0.979 418 K CB 0.124 32.630 32.500 0.011 0.000 0.773 418 K HN 0.721 nan 8.250 nan 0.000 0.474 419 N N -0.018 118.677 118.700 -0.008 0.000 2.357 419 N HA 0.304 5.049 4.740 0.009 0.000 0.284 419 N C -1.102 174.386 175.510 -0.036 0.000 1.236 419 N CA -0.604 52.424 53.050 -0.036 0.000 0.774 419 N CB 1.492 39.964 38.487 -0.024 0.000 1.534 419 N HN -0.130 nan 8.380 nan 0.000 0.478 420 L N 2.095 123.261 121.223 -0.096 0.000 2.416 420 L HA 0.308 4.653 4.340 0.009 0.000 0.272 420 L C -1.504 175.361 176.870 -0.008 0.000 1.161 420 L CA -1.229 53.539 54.840 -0.120 0.000 0.845 420 L CB -0.104 41.820 42.059 -0.226 0.000 1.119 420 L HN 0.334 nan 8.230 nan 0.000 0.464 421 P HA 0.008 nan 4.420 nan 0.000 0.273 421 P C -0.906 176.437 177.300 0.071 0.000 1.250 421 P CA -0.607 62.485 63.100 -0.013 0.000 0.793 421 P CB 0.454 32.067 31.700 -0.145 0.000 1.011 422 Q N 2.068 121.874 119.800 0.011 0.000 2.271 422 Q HA 0.180 4.525 4.340 0.009 0.000 0.273 422 Q C -2.060 173.908 176.000 -0.055 0.000 1.051 422 Q CA -1.356 54.443 55.803 -0.006 0.000 0.901 422 Q CB -0.484 28.239 28.738 -0.025 0.000 1.174 422 Q HN 0.267 nan 8.270 nan 0.000 0.385 423 P HA 0.094 nan 4.420 nan 0.000 0.278 423 P C -1.213 175.967 177.300 -0.200 0.000 1.238 423 P CA -0.447 62.466 63.100 -0.312 0.000 0.794 423 P CB 1.179 32.574 31.700 -0.510 0.000 0.955 424 Q N 2.184 121.868 119.800 -0.195 0.000 2.212 424 Q HA 0.306 4.652 4.340 0.009 0.000 0.238 424 Q C -0.277 175.626 176.000 -0.162 0.000 0.955 424 Q CA -0.505 55.217 55.803 -0.136 0.000 0.906 424 Q CB 0.992 29.674 28.738 -0.093 0.000 1.215 424 Q HN 0.276 nan 8.270 nan 0.000 0.478 425 R N 1.836 122.254 120.500 -0.137 0.000 2.349 425 R HA 0.221 4.566 4.340 0.009 0.000 0.299 425 R C 0.730 176.940 176.300 -0.151 0.000 1.027 425 R CA -0.445 55.570 56.100 -0.142 0.000 0.958 425 R CB 0.922 31.144 30.300 -0.129 0.000 1.047 425 R HN 0.564 nan 8.270 nan 0.000 0.468 426 V N 1.942 121.765 119.914 -0.151 0.000 2.237 426 V HA -0.320 3.805 4.120 0.009 0.000 0.245 426 V C 2.469 178.429 176.094 -0.224 0.000 1.046 426 V CA 2.564 64.766 62.300 -0.163 0.000 1.007 426 V CB -0.656 31.089 31.823 -0.129 0.000 0.638 426 V HN 1.042 nan 8.190 nan 0.000 0.445 427 S N 1.361 116.916 115.700 -0.241 0.000 2.399 427 S HA -0.417 4.058 4.470 0.009 0.000 0.235 427 S C 2.079 176.498 174.600 -0.302 0.000 1.063 427 S CA 2.464 60.486 58.200 -0.297 0.000 1.070 427 S CB -0.819 62.237 63.200 -0.241 0.000 0.904 427 S HN 0.665 nan 8.310 nan 0.000 0.456 428 R N 1.613 121.978 120.500 -0.226 0.000 2.115 428 R HA -0.042 4.303 4.340 0.009 0.000 0.230 428 R C 2.270 178.445 176.300 -0.208 0.000 1.111 428 R CA 1.492 57.470 56.100 -0.204 0.000 0.976 428 R CB -0.659 29.549 30.300 -0.153 0.000 0.870 428 R HN 0.615 nan 8.270 nan 0.000 0.445 429 L N -0.425 120.676 121.223 -0.203 0.000 2.275 429 L HA 0.013 4.358 4.340 0.009 0.000 0.215 429 L C 1.614 178.336 176.870 -0.245 0.000 1.119 429 L CA 1.314 56.059 54.840 -0.157 0.000 0.790 429 L CB -0.382 41.597 42.059 -0.133 0.000 0.919 429 L HN 0.080 nan 8.230 nan 0.000 0.443 430 L N 0.787 121.701 121.223 -0.515 0.000 2.688 430 L HA 0.368 4.714 4.340 0.009 0.000 0.234 430 L C 1.454 177.386 176.870 -1.564 0.000 1.192 430 L CA 0.430 54.622 54.840 -1.080 0.000 0.984 430 L CB -0.571 40.905 42.059 -0.971 0.000 1.232 430 L HN 0.634 nan 8.230 nan 0.000 0.465 431 G N -0.768 107.514 108.800 -0.862 0.000 2.205 431 G HA2 -0.296 3.669 3.960 0.009 0.000 0.261 431 G HA3 -0.296 3.669 3.960 0.009 0.000 0.261 431 G C 0.509 175.193 174.900 -0.360 0.000 0.980 431 G CA 0.205 45.009 45.100 -0.494 0.000 0.632 431 G HN 0.426 nan 8.290 nan 0.000 0.533 432 c N 2.010 120.375 118.600 -0.391 0.000 2.563 432 c HA 0.633 5.208 4.570 0.009 0.000 0.358 432 c C 1.787 175.777 174.090 -0.167 0.000 1.336 432 c CA 0.046 56.223 56.329 -0.253 0.000 2.454 432 c CB 0.085 42.432 42.510 -0.271 0.000 2.448 432 c HN 1.079 nan 8.230 nan 0.000 0.670 433 T N -0.018 114.477 114.554 -0.098 0.000 2.690 433 T HA -0.140 4.215 4.350 0.009 0.000 0.352 433 T C -0.010 174.670 174.700 -0.035 0.000 1.025 433 T CA 0.521 62.606 62.100 -0.024 0.000 1.142 433 T CB -0.221 68.649 68.868 0.002 0.000 1.081 433 T HN 0.769 nan 8.240 nan 0.000 0.503 434 H N 0.000 119.041 119.070 -0.049 0.000 2.539 434 H HA 0.000 4.561 4.556 0.008 0.000 0.296 434 H CA 0.000 56.023 56.048 -0.041 0.000 1.023 434 H CB 0.000 29.745 29.762 -0.029 0.000 1.292 434 H HN 0.000 nan 8.280 nan 0.000 0.496