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 3ehk_1_C DATA FIRST_RESID 10 DATA SEQUENCE NQcQLNQLQA REPDNRIQAE AGQIETWNFN QGDFQcAGVA ASRITIQRNG DATA SEQUENCE LHLPSYSNAP QLIYIVQGRG VLGAVFSGcP ETFEESQXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXLDR HQKTRRIREG DVVAIPAGVA YWSYNDGDQE LVAVNLFHVS DATA SEQUENCE SDHNQLDQNP RKFYLAGNPE NEFNQQGQXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXGN NVFSGFNTQL LAQALNVNEE TARNLQGQND NRNQIIQVRG DATA SEQUENCE NLDFVQPPRX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXL EETFcSLRLK DATA SEQUENCE ENIGNPERAD IFSPRAGRIS TLNSHNLPIL RFLRLSAERG FFYRNGIYSP DATA SEQUENCE HWNVNAHSVV YVIRGNARVQ VVNENGDAIL DQEVQQGQLF IVPQNHGVIQ DATA SEQUENCE QAGNQGFEYF AFKTEENAFI NTLAGRTSFL RALPDEVLAN AYQISREQAR DATA SEQUENCE QLKYNRQETI ALSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.529 175.510 0.031 0.000 1.280 10 N CA 0.000 53.065 53.050 0.024 0.000 0.885 10 N CB 0.000 38.501 38.487 0.022 0.000 1.341 11 Q N 0.203 120.024 119.800 0.035 0.000 2.096 11 Q HA -0.298 4.042 4.340 0.000 0.000 0.218 11 Q C 1.008 177.032 176.000 0.040 0.000 1.069 11 Q CA 3.020 58.846 55.803 0.039 0.000 0.927 11 Q CB -0.776 27.990 28.738 0.047 0.000 1.064 11 Q HN 0.622 nan 8.270 nan 0.000 0.445 12 c N 0.521 119.154 118.600 0.054 0.000 2.625 12 c HA 0.096 4.666 4.570 0.000 0.000 0.285 12 c C 1.122 175.257 174.090 0.075 0.000 1.279 12 c CA -0.417 55.951 56.329 0.064 0.000 1.698 12 c CB -0.550 42.023 42.510 0.106 0.000 1.821 12 c HN 0.387 nan 8.230 nan 0.000 0.600 13 Q N 1.644 121.478 119.800 0.055 0.000 2.307 13 Q HA 0.078 4.418 4.340 0.000 0.000 0.216 13 Q C 0.393 176.421 176.000 0.046 0.000 0.931 13 Q CA 0.158 55.991 55.803 0.050 0.000 0.953 13 Q CB -0.182 28.575 28.738 0.031 0.000 1.006 13 Q HN 0.788 nan 8.270 nan 0.000 0.472 14 L N -2.331 118.922 121.223 0.050 0.000 2.514 14 L HA 0.043 4.383 4.340 0.000 0.000 0.280 14 L C 0.774 177.669 176.870 0.043 0.000 1.223 14 L CA -0.037 54.826 54.840 0.039 0.000 0.864 14 L CB 0.333 42.409 42.059 0.028 0.000 1.118 14 L HN -0.183 nan 8.230 nan 0.000 0.494 15 N N 0.329 119.048 118.700 0.031 0.000 2.322 15 N HA 0.010 4.750 4.740 0.000 0.000 0.186 15 N C -0.233 175.292 175.510 0.024 0.000 1.037 15 N CA 0.911 53.977 53.050 0.026 0.000 0.869 15 N CB 0.228 38.726 38.487 0.018 0.000 1.036 15 N HN 0.751 nan 8.380 nan 0.000 0.439 16 Q N 0.481 120.295 119.800 0.022 0.000 2.337 16 Q HA 0.448 4.788 4.340 0.000 0.000 0.266 16 Q C -0.923 175.092 176.000 0.026 0.000 1.023 16 Q CA -0.361 55.454 55.803 0.020 0.000 0.829 16 Q CB 2.708 31.456 28.738 0.017 0.000 1.306 16 Q HN 0.145 nan 8.270 nan 0.000 0.449 17 L N 1.953 123.189 121.223 0.022 0.000 2.354 17 L HA 0.570 4.910 4.340 0.000 0.000 0.269 17 L C -0.485 176.404 176.870 0.031 0.000 1.005 17 L CA -0.617 54.242 54.840 0.031 0.000 0.819 17 L CB 2.249 44.321 42.059 0.023 0.000 1.311 17 L HN 0.687 nan 8.230 nan 0.000 0.423 18 Q N 2.385 122.220 119.800 0.059 0.000 2.403 18 Q HA 0.631 4.971 4.340 0.000 0.000 0.267 18 Q C -2.021 174.047 176.000 0.113 0.000 0.991 18 Q CA -0.757 55.081 55.803 0.059 0.000 0.906 18 Q CB 2.228 30.999 28.738 0.055 0.000 1.422 18 Q HN 0.705 nan 8.270 nan 0.000 0.400 19 A N 2.959 125.841 122.820 0.103 0.000 2.363 19 A HA 0.777 5.097 4.320 0.000 0.000 0.270 19 A C -0.728 176.978 177.584 0.203 0.000 1.121 19 A CA -0.335 51.810 52.037 0.181 0.000 0.800 19 A CB 0.412 19.501 19.000 0.149 0.000 1.052 19 A HN 0.790 nan 8.150 nan 0.000 0.493 20 R N 1.051 121.731 120.500 0.300 0.000 2.831 20 R HA 0.575 4.915 4.340 0.000 0.000 0.266 20 R C -0.757 175.899 176.300 0.593 0.000 1.051 20 R CA -0.931 55.386 56.100 0.361 0.000 0.943 20 R CB 0.749 31.251 30.300 0.336 0.000 1.228 20 R HN 0.666 nan 8.270 nan 0.000 0.467 21 E N 0.881 121.355 120.200 0.455 0.000 2.322 21 E HA 0.324 4.674 4.350 0.000 0.000 0.257 21 E C -2.237 174.423 176.600 0.100 0.000 1.155 21 E CA -1.931 54.705 56.400 0.393 0.000 0.936 21 E CB 0.134 29.925 29.700 0.152 0.000 1.130 21 E HN 0.249 nan 8.360 nan 0.000 0.465 22 P HA 0.017 nan 4.420 nan 0.000 0.269 22 P C -0.079 176.954 177.300 -0.445 0.000 1.209 22 P CA 0.211 62.561 63.100 -1.250 0.000 0.776 22 P CB 0.446 31.489 31.700 -1.095 0.000 0.876 23 D N 0.551 120.768 120.400 -0.305 0.000 2.350 23 D HA 0.049 4.689 4.640 0.000 0.000 0.213 23 D C 0.457 176.680 176.300 -0.128 0.000 1.031 23 D CA 0.884 54.805 54.000 -0.132 0.000 0.861 23 D CB 0.322 41.082 40.800 -0.066 0.000 0.926 23 D HN 0.370 nan 8.370 nan 0.000 0.520 24 N N 0.516 119.116 118.700 -0.167 0.000 3.470 24 N HA 0.527 5.267 4.740 0.000 0.000 0.361 24 N C -0.343 175.083 175.510 -0.139 0.000 1.536 24 N CA -0.429 52.544 53.050 -0.129 0.000 0.642 24 N CB 1.805 40.227 38.487 -0.107 0.000 2.002 24 N HN -0.108 nan 8.380 nan 0.000 0.620 25 R N 0.113 120.539 120.500 -0.124 0.000 5.588 25 R HA 0.237 4.577 4.340 0.000 0.000 0.247 25 R C -2.133 174.107 176.300 -0.100 0.000 0.922 25 R CA -0.322 55.708 56.100 -0.116 0.000 1.378 25 R CB -0.362 29.878 30.300 -0.101 0.000 1.229 25 R HN 0.605 nan 8.270 nan 0.000 0.720 26 I N 0.555 121.065 120.570 -0.101 0.000 2.644 26 I HA 0.521 4.691 4.170 0.000 0.000 0.291 26 I C -1.024 175.041 176.117 -0.088 0.000 1.180 26 I CA -1.027 60.217 61.300 -0.093 0.000 1.040 26 I CB 2.462 40.399 38.000 -0.106 0.000 1.255 26 I HN 0.436 nan 8.210 nan 0.000 0.422 27 Q N 4.108 123.863 119.800 -0.076 0.000 2.230 27 Q HA 0.784 5.124 4.340 0.000 0.000 0.248 27 Q C -0.443 175.513 176.000 -0.073 0.000 0.915 27 Q CA -0.506 55.256 55.803 -0.069 0.000 0.900 27 Q CB 2.187 30.892 28.738 -0.055 0.000 1.229 27 Q HN 0.893 nan 8.270 nan 0.000 0.439 28 A N 0.764 123.542 122.820 -0.069 0.000 2.469 28 A HA 0.303 4.623 4.320 0.000 0.000 0.299 28 A C 0.825 178.379 177.584 -0.049 0.000 1.098 28 A CA -0.437 51.559 52.037 -0.069 0.000 0.737 28 A CB 1.146 20.097 19.000 -0.081 0.000 1.312 28 A HN 0.870 nan 8.150 nan 0.000 0.414 29 E N 0.582 120.757 120.200 -0.042 0.000 2.136 29 E HA -0.192 4.158 4.350 0.000 0.000 0.202 29 E C 0.742 177.330 176.600 -0.020 0.000 1.019 29 E CA 1.916 58.299 56.400 -0.028 0.000 0.819 29 E CB -0.047 29.641 29.700 -0.021 0.000 0.739 29 E HN 0.812 nan 8.360 nan 0.000 0.458 30 A N 0.272 123.081 122.820 -0.018 0.000 3.258 30 A HA 0.605 4.925 4.320 0.000 0.000 0.318 30 A C 0.016 177.585 177.584 -0.025 0.000 0.990 30 A CA 0.130 52.159 52.037 -0.013 0.000 0.885 30 A CB 0.487 19.491 19.000 0.007 0.000 1.090 30 A HN 0.431 nan 8.150 nan 0.000 0.479 31 G N 0.225 109.003 108.800 -0.036 0.000 2.408 31 G HA2 0.373 4.333 3.960 0.000 0.000 0.682 31 G HA3 0.373 4.333 3.960 0.000 0.000 0.682 31 G C -1.031 173.831 174.900 -0.062 0.000 1.303 31 G CA -0.184 44.889 45.100 -0.046 0.000 0.966 31 G HN 1.490 nan 8.290 nan 0.000 0.560 32 Q N -0.933 118.825 119.800 -0.070 0.000 2.553 32 Q HA 0.785 5.125 4.340 0.000 0.000 0.293 32 Q C -1.465 174.476 176.000 -0.098 0.000 1.038 32 Q CA -1.059 54.694 55.803 -0.084 0.000 0.777 32 Q CB 2.254 30.949 28.738 -0.073 0.000 1.487 32 Q HN 0.931 nan 8.270 nan 0.000 0.426 33 I N 1.187 121.691 120.570 -0.110 0.000 2.498 33 I HA 0.369 4.539 4.170 0.000 0.000 0.290 33 I C -0.780 175.262 176.117 -0.125 0.000 1.032 33 I CA -0.683 60.549 61.300 -0.113 0.000 1.073 33 I CB 2.269 40.193 38.000 -0.127 0.000 1.251 33 I HN 0.613 nan 8.210 nan 0.000 0.426 34 E N 3.974 124.095 120.200 -0.132 0.000 2.187 34 E HA 0.473 4.823 4.350 0.000 0.000 0.268 34 E C -0.660 175.813 176.600 -0.213 0.000 0.896 34 E CA -0.718 55.561 56.400 -0.201 0.000 0.766 34 E CB 2.316 31.862 29.700 -0.257 0.000 1.142 34 E HN 0.623 nan 8.360 nan 0.000 0.408 35 T N -0.591 113.839 114.554 -0.206 0.000 2.932 35 T HA 0.442 4.792 4.350 0.000 0.000 0.289 35 T C -0.871 173.781 174.700 -0.080 0.000 1.039 35 T CA -0.813 61.260 62.100 -0.045 0.000 1.024 35 T CB 0.977 69.838 68.868 -0.012 0.000 1.090 35 T HN 0.398 nan 8.240 nan 0.000 0.496 36 W N 2.368 123.769 121.300 0.168 0.000 2.478 36 W HA 0.371 5.031 4.660 -0.000 0.000 0.318 36 W C 0.398 176.816 176.519 -0.168 0.000 1.062 36 W CA -0.889 56.469 57.345 0.022 0.000 1.210 36 W CB 1.456 31.015 29.460 0.165 0.000 1.325 36 W HN 0.702 nan 8.180 nan 0.000 0.496 37 N N 3.183 121.826 118.700 -0.095 0.000 2.411 37 N HA -0.095 4.645 4.740 0.000 0.000 0.265 37 N C 0.444 175.616 175.510 -0.563 0.000 1.266 37 N CA 0.392 53.259 53.050 -0.305 0.000 0.889 37 N CB 0.388 38.705 38.487 -0.284 0.000 1.069 37 N HN 0.303 nan 8.380 nan 0.000 0.476 38 F N 1.638 121.414 119.950 -0.290 0.000 2.731 38 F HA 0.346 4.873 4.527 0.000 0.000 0.304 38 F C 1.254 176.994 175.800 -0.102 0.000 1.133 38 F CA -0.537 57.313 58.000 -0.251 0.000 1.380 38 F CB -0.084 38.857 39.000 -0.098 0.000 1.079 38 F HN 0.285 nan 8.300 nan 0.000 0.550 39 N N 0.153 118.616 118.700 -0.395 0.000 2.409 39 N HA -0.028 4.712 4.740 0.000 0.000 0.174 39 N C 0.414 175.873 175.510 -0.085 0.000 1.037 39 N CA 0.190 53.108 53.050 -0.220 0.000 0.898 39 N CB -0.023 38.281 38.487 -0.305 0.000 1.010 39 N HN 0.456 nan 8.380 nan 0.000 0.445 40 Q N 0.413 120.160 119.800 -0.087 0.000 2.310 40 Q HA -0.033 4.307 4.340 0.000 0.000 0.315 40 Q C 1.228 177.272 176.000 0.074 0.000 1.081 40 Q CA 0.278 56.087 55.803 0.011 0.000 0.981 40 Q CB 0.343 29.117 28.738 0.060 0.000 1.184 40 Q HN 0.292 nan 8.270 nan 0.000 0.389 41 G N 3.225 112.056 108.800 0.053 0.000 2.532 41 G HA2 -0.328 3.632 3.960 0.000 0.000 0.222 41 G HA3 -0.328 3.632 3.960 0.000 0.000 0.222 41 G C 0.965 175.906 174.900 0.068 0.000 1.102 41 G CA 0.905 46.036 45.100 0.052 0.000 0.742 41 G HN 0.715 nan 8.290 nan 0.000 0.577 42 D N 0.384 120.849 120.400 0.109 0.000 2.127 42 D HA -0.131 4.509 4.640 0.000 0.000 0.206 42 D C 2.250 178.622 176.300 0.120 0.000 0.989 42 D CA 0.764 54.835 54.000 0.119 0.000 0.877 42 D CB -0.474 40.458 40.800 0.221 0.000 1.042 42 D HN 0.288 nan 8.370 nan 0.000 0.455 43 F N 1.157 121.096 119.950 -0.018 0.000 2.015 43 F HA -0.284 4.243 4.527 -0.000 0.000 0.297 43 F C 2.963 178.750 175.800 -0.020 0.000 1.141 43 F CA 1.743 59.737 58.000 -0.009 0.000 1.192 43 F CB -0.540 38.500 39.000 0.068 0.000 0.957 43 F HN 0.111 nan 8.300 nan 0.000 0.491 44 Q N -0.510 119.431 119.800 0.236 0.000 2.084 44 Q HA -0.414 3.926 4.340 0.000 0.000 0.215 44 Q C 2.418 178.443 176.000 0.043 0.000 1.020 44 Q CA 2.399 58.279 55.803 0.129 0.000 0.887 44 Q CB -1.400 27.397 28.738 0.098 0.000 0.975 44 Q HN 0.693 nan 8.270 nan 0.000 0.413 45 c N 0.274 118.870 118.600 -0.006 0.000 2.391 45 c HA -0.173 4.397 4.570 0.000 0.000 0.276 45 c C 2.711 176.649 174.090 -0.252 0.000 1.217 45 c CA 1.408 57.692 56.329 -0.076 0.000 1.766 45 c CB -1.053 41.406 42.510 -0.086 0.000 2.046 45 c HN 0.572 nan 8.230 nan 0.000 0.475 46 A N -1.000 121.580 122.820 -0.400 0.000 2.132 46 A HA 0.431 4.751 4.320 0.000 0.000 0.213 46 A C 1.925 179.450 177.584 -0.098 0.000 1.154 46 A CA 1.446 53.084 52.037 -0.667 0.000 0.753 46 A CB -0.989 17.675 19.000 -0.560 0.000 0.826 46 A HN 1.863 nan 8.150 nan 0.000 0.469 47 G N -0.848 107.966 108.800 0.024 0.000 2.225 47 G HA2 -0.140 3.820 3.960 0.000 0.000 0.264 47 G HA3 -0.140 3.820 3.960 0.000 0.000 0.264 47 G C 0.009 175.048 174.900 0.230 0.000 1.060 47 G CA 0.340 45.529 45.100 0.150 0.000 0.833 47 G HN 0.924 nan 8.290 nan 0.000 0.498 48 V N -0.861 119.153 119.914 0.167 0.000 3.019 48 V HA 1.003 5.123 4.120 0.000 0.000 0.317 48 V C 0.456 176.727 176.094 0.295 0.000 1.094 48 V CA -0.367 62.030 62.300 0.162 0.000 1.000 48 V CB 2.015 33.833 31.823 -0.009 0.000 1.060 48 V HN 1.574 nan 8.190 nan 0.000 0.443 49 A N 1.183 124.173 122.820 0.284 0.000 2.520 49 A HA 0.996 5.316 4.320 0.000 0.000 0.298 49 A C -0.769 177.140 177.584 0.543 0.000 1.051 49 A CA -0.110 52.191 52.037 0.440 0.000 0.690 49 A CB 1.870 20.806 19.000 -0.107 0.000 1.281 49 A HN 1.767 nan 8.150 nan 0.000 0.402 50 A N 0.721 124.015 122.820 0.790 0.000 2.539 50 A HA 0.968 5.288 4.320 0.000 0.000 0.296 50 A C -0.285 177.883 177.584 0.973 0.000 1.073 50 A CA 0.108 52.585 52.037 0.734 0.000 0.700 50 A CB 1.483 20.714 19.000 0.385 0.000 1.296 50 A HN 2.431 nan 8.150 nan 0.000 0.405 51 S N 0.678 116.846 115.700 0.780 0.000 2.579 51 S HA 0.792 5.262 4.470 0.000 0.000 0.272 51 S C -0.896 173.918 174.600 0.357 0.000 1.141 51 S CA -0.791 57.720 58.200 0.518 0.000 0.843 51 S CB 1.805 65.228 63.200 0.372 0.000 1.122 51 S HN 0.975 nan 8.310 nan 0.000 0.468 52 R N 2.127 122.710 120.500 0.139 0.000 2.412 52 R HA 0.463 4.803 4.340 0.000 0.000 0.304 52 R C -0.882 175.419 176.300 0.002 0.000 1.066 52 R CA -0.672 55.469 56.100 0.067 0.000 0.923 52 R CB 0.431 30.751 30.300 0.033 0.000 1.156 52 R HN 0.722 nan 8.270 nan 0.000 0.513 53 I N 3.381 123.958 120.570 0.012 0.000 2.474 53 I HA 0.222 4.392 4.170 0.000 0.000 0.287 53 I C 0.039 176.139 176.117 -0.028 0.000 1.048 53 I CA -0.107 61.176 61.300 -0.028 0.000 1.383 53 I CB 1.500 39.487 38.000 -0.021 0.000 1.412 53 I HN 0.550 nan 8.210 nan 0.000 0.531 54 T N 7.163 121.690 114.554 -0.046 0.000 2.890 54 T HA 0.573 4.923 4.350 0.000 0.000 0.295 54 T C -0.058 174.618 174.700 -0.040 0.000 0.993 54 T CA -0.321 61.760 62.100 -0.031 0.000 0.979 54 T CB 1.246 70.100 68.868 -0.024 0.000 0.967 54 T HN 0.274 nan 8.240 nan 0.000 0.441 55 I N 3.421 123.974 120.570 -0.030 0.000 2.330 55 I HA 0.266 4.436 4.170 0.000 0.000 0.289 55 I C 0.631 176.725 176.117 -0.037 0.000 1.001 55 I CA -0.860 60.422 61.300 -0.030 0.000 1.193 55 I CB 1.374 39.369 38.000 -0.009 0.000 1.345 55 I HN 0.450 nan 8.210 nan 0.000 0.461 56 Q N 5.709 125.487 119.800 -0.035 0.000 2.432 56 Q HA 0.158 4.498 4.340 0.000 0.000 0.264 56 Q C 0.022 175.987 176.000 -0.058 0.000 1.035 56 Q CA -0.467 55.315 55.803 -0.036 0.000 0.908 56 Q CB 0.594 29.317 28.738 -0.025 0.000 1.280 56 Q HN 0.553 nan 8.270 nan 0.000 0.455 57 R N 1.574 122.039 120.500 -0.058 0.000 2.619 57 R HA -0.159 4.181 4.340 0.000 0.000 0.268 57 R C -0.177 176.068 176.300 -0.093 0.000 0.990 57 R CA 0.605 56.653 56.100 -0.087 0.000 1.092 57 R CB -0.167 30.102 30.300 -0.052 0.000 0.935 57 R HN 0.849 nan 8.270 nan 0.000 0.415 58 N N -0.626 117.964 118.700 -0.184 0.000 2.800 58 N HA -0.149 4.591 4.740 0.000 0.000 0.250 58 N C -0.297 175.210 175.510 -0.006 0.000 1.078 58 N CA 0.591 53.586 53.050 -0.092 0.000 0.804 58 N CB -0.566 37.952 38.487 0.051 0.000 1.135 58 N HN 0.899 nan 8.380 nan 0.000 0.565 59 G N 0.648 109.378 108.800 -0.118 0.000 2.356 59 G HA2 0.547 4.507 3.960 0.000 0.000 0.298 59 G HA3 0.547 4.507 3.960 0.000 0.000 0.298 59 G C -0.604 174.393 174.900 0.161 0.000 1.145 59 G CA -0.361 44.754 45.100 0.025 0.000 0.850 59 G HN 0.138 nan 8.290 nan 0.000 0.487 60 L N 2.079 123.472 121.223 0.283 0.000 2.343 60 L HA 0.415 4.755 4.340 0.000 0.000 0.278 60 L C -0.098 176.948 176.870 0.294 0.000 0.996 60 L CA -0.894 54.181 54.840 0.391 0.000 0.831 60 L CB 1.345 43.586 42.059 0.303 0.000 1.232 60 L HN 0.719 nan 8.230 nan 0.000 0.413 61 H N 5.804 124.997 119.070 0.205 0.000 2.864 61 H HA 0.312 4.868 4.556 0.000 0.000 0.281 61 H C -0.377 175.042 175.328 0.151 0.000 1.093 61 H CA -0.890 55.244 56.048 0.144 0.000 1.453 61 H CB 0.581 30.417 29.762 0.124 0.000 1.462 61 H HN 0.673 nan 8.280 nan 0.000 0.480 62 L N 7.604 129.021 121.223 0.323 0.000 2.543 62 L HA 0.018 4.358 4.340 0.000 0.000 0.285 62 L C -1.722 175.207 176.870 0.099 0.000 1.236 62 L CA -1.609 53.346 54.840 0.192 0.000 0.871 62 L CB 0.118 42.293 42.059 0.194 0.000 1.121 62 L HN 0.622 nan 8.230 nan 0.000 0.501 63 P HA 0.023 nan 4.420 nan 0.000 0.264 63 P C -0.756 176.495 177.300 -0.081 0.000 1.193 63 P CA 0.051 63.149 63.100 -0.004 0.000 0.763 63 P CB 0.986 32.762 31.700 0.128 0.000 0.810 64 S N 2.663 118.192 115.700 -0.286 0.000 2.752 64 S HA 0.857 5.327 4.470 0.000 0.000 0.284 64 S C -1.213 173.369 174.600 -0.030 0.000 1.189 64 S CA -0.724 57.259 58.200 -0.361 0.000 0.835 64 S CB 1.630 64.280 63.200 -0.916 0.000 1.192 64 S HN 0.618 nan 8.310 nan 0.000 0.506 65 Y N -1.624 118.650 120.300 -0.043 0.000 2.573 65 Y HA 0.808 5.358 4.550 0.000 0.000 0.328 65 Y C -0.971 175.054 175.900 0.209 0.000 1.170 65 Y CA -0.630 57.536 58.100 0.110 0.000 1.078 65 Y CB 0.869 39.358 38.460 0.048 0.000 1.341 65 Y HN 1.063 nan 8.280 nan 0.000 0.459 66 S N 1.524 117.450 115.700 0.377 0.000 2.599 66 S HA 0.336 4.806 4.470 0.000 0.000 0.294 66 S C 0.286 175.085 174.600 0.332 0.000 1.094 66 S CA -0.391 58.017 58.200 0.347 0.000 0.931 66 S CB 1.050 64.426 63.200 0.293 0.000 1.093 66 S HN 0.979 nan 8.310 nan 0.000 0.488 67 N N 1.963 120.843 118.700 0.300 0.000 2.585 67 N HA 0.018 4.758 4.740 0.000 0.000 0.188 67 N C 0.354 175.958 175.510 0.157 0.000 1.102 67 N CA 0.654 53.828 53.050 0.205 0.000 0.920 67 N CB -0.451 38.151 38.487 0.192 0.000 0.963 67 N HN 0.643 nan 8.380 nan 0.000 0.447 68 A N 1.364 124.296 122.820 0.187 0.000 2.350 68 A HA 0.597 4.917 4.320 0.000 0.000 0.324 68 A C -2.603 175.142 177.584 0.268 0.000 1.118 68 A CA -1.755 50.407 52.037 0.207 0.000 0.783 68 A CB 1.651 20.769 19.000 0.197 0.000 1.236 68 A HN 0.044 nan 8.150 nan 0.000 0.457 69 P HA 0.316 nan 4.420 nan 0.000 0.277 69 P C -1.272 176.129 177.300 0.168 0.000 1.240 69 P CA -0.029 63.171 63.100 0.168 0.000 0.798 69 P CB 1.038 32.829 31.700 0.151 0.000 0.979 70 Q N 1.107 120.931 119.800 0.040 0.000 2.416 70 Q HA 0.659 4.999 4.340 0.000 0.000 0.281 70 Q C -1.628 174.342 176.000 -0.051 0.000 1.067 70 Q CA -1.107 54.616 55.803 -0.134 0.000 0.809 70 Q CB 1.711 30.090 28.738 -0.598 0.000 1.418 70 Q HN 0.315 nan 8.270 nan 0.000 0.411 71 L N 2.521 123.762 121.223 0.028 0.000 2.322 71 L HA 0.603 4.943 4.340 0.000 0.000 0.281 71 L C -0.732 176.113 176.870 -0.041 0.000 1.014 71 L CA -0.981 53.942 54.840 0.138 0.000 0.815 71 L CB 1.673 44.039 42.059 0.512 0.000 1.247 71 L HN 0.627 nan 8.230 nan 0.000 0.421 72 I N 3.192 123.702 120.570 -0.099 0.000 2.382 72 I HA 0.224 4.394 4.170 0.000 0.000 0.286 72 I C -1.105 174.866 176.117 -0.244 0.000 1.002 72 I CA -0.670 60.514 61.300 -0.193 0.000 1.135 72 I CB 1.632 39.506 38.000 -0.210 0.000 1.288 72 I HN 0.447 nan 8.210 nan 0.000 0.448 73 Y N 7.690 127.662 120.300 -0.547 0.000 2.335 73 Y HA 0.517 5.067 4.550 0.000 0.000 0.339 73 Y C -0.252 175.412 175.900 -0.393 0.000 0.987 73 Y CA -0.578 57.111 58.100 -0.685 0.000 1.140 73 Y CB 0.925 38.425 38.460 -1.599 0.000 1.173 73 Y HN 0.403 nan 8.280 nan 0.000 0.486 74 I N 7.944 127.955 120.570 -0.932 0.000 2.363 74 I HA 0.021 4.191 4.170 0.000 0.000 0.292 74 I C 0.715 176.429 176.117 -0.671 0.000 1.075 74 I CA -0.175 60.768 61.300 -0.596 0.000 1.333 74 I CB 1.065 38.832 38.000 -0.389 0.000 1.415 74 I HN 0.651 nan 8.210 nan 0.000 0.502 75 V N 5.370 125.147 119.914 -0.229 0.000 2.515 75 V HA -0.149 3.971 4.120 0.000 0.000 0.250 75 V C 0.567 176.675 176.094 0.023 0.000 1.058 75 V CA 1.297 63.633 62.300 0.059 0.000 1.064 75 V CB -1.041 30.879 31.823 0.163 0.000 0.675 75 V HN 0.989 nan 8.190 nan 0.000 0.461 76 Q N -2.031 117.748 119.800 -0.036 0.000 0.000 76 Q HA 0.528 4.868 4.340 0.000 0.000 0.000 76 Q C -0.595 175.387 176.000 -0.031 0.000 0.000 76 Q CA -0.222 55.570 55.803 -0.018 0.000 0.000 76 Q CB 1.264 30.016 28.738 0.023 0.000 0.000 76 Q HN 0.568 nan 8.270 nan 0.000 0.000 77 G N 0.578 109.362 108.800 -0.026 0.000 2.384 77 G HA2 0.163 4.123 3.960 0.000 0.000 0.668 77 G HA3 0.163 4.123 3.960 0.000 0.000 0.668 77 G C -1.761 173.122 174.900 -0.028 0.000 1.280 77 G CA -0.415 44.670 45.100 -0.025 0.000 0.992 77 G HN 0.798 nan 8.290 nan 0.000 0.512 78 R N -0.625 119.863 120.500 -0.021 0.000 2.707 78 R HA 0.735 5.075 4.340 0.000 0.000 0.272 78 R C 0.088 176.389 176.300 0.002 0.000 1.011 78 R CA 0.285 56.380 56.100 -0.008 0.000 0.893 78 R CB 1.778 32.081 30.300 0.005 0.000 1.233 78 R HN 2.462 nan 8.270 nan 0.000 0.464 79 G N 0.679 109.496 108.800 0.029 0.000 2.315 79 G HA2 0.287 4.247 3.960 0.000 0.000 0.294 79 G HA3 0.287 4.247 3.960 0.000 0.000 0.294 79 G C -1.943 173.019 174.900 0.104 0.000 1.300 79 G CA -0.606 44.534 45.100 0.067 0.000 0.843 79 G HN 0.408 nan 8.290 nan 0.000 0.527 80 V N 0.327 120.350 119.914 0.182 0.000 2.435 80 V HA 0.718 4.838 4.120 0.000 0.000 0.290 80 V C -0.097 175.952 176.094 -0.074 0.000 1.030 80 V CA -0.655 61.716 62.300 0.119 0.000 0.881 80 V CB 1.389 33.383 31.823 0.284 0.000 0.983 80 V HN 0.786 nan 8.190 nan 0.000 0.445 81 L N 4.112 125.193 121.223 -0.236 0.000 2.325 81 L HA 0.867 5.207 4.340 0.000 0.000 0.281 81 L C 0.392 176.840 176.870 -0.703 0.000 1.004 81 L CA -0.027 54.579 54.840 -0.391 0.000 0.823 81 L CB 1.342 43.286 42.059 -0.193 0.000 1.236 81 L HN 0.763 nan 8.230 nan 0.000 0.415 82 G N 4.175 112.180 108.800 -1.325 0.000 2.415 82 G HA2 0.662 4.622 3.960 0.000 0.000 0.317 82 G HA3 0.662 4.622 3.960 0.000 0.000 0.317 82 G C -0.707 173.702 174.900 -0.817 0.000 1.152 82 G CA -0.161 44.125 45.100 -1.356 0.000 0.956 82 G HN 0.835 nan 8.290 nan 0.000 0.458 83 A N 2.069 124.559 122.820 -0.550 0.000 2.312 83 A HA 0.793 5.113 4.320 0.000 0.000 0.328 83 A C -0.436 176.790 177.584 -0.597 0.000 1.158 83 A CA -0.530 51.206 52.037 -0.502 0.000 0.821 83 A CB 1.676 20.317 19.000 -0.598 0.000 1.170 83 A HN 0.842 nan 8.150 nan 0.000 0.490 84 V N 1.844 121.464 119.914 -0.488 0.000 2.409 84 V HA 0.399 4.519 4.120 0.000 0.000 0.291 84 V C -1.087 174.798 176.094 -0.349 0.000 1.020 84 V CA -0.080 62.011 62.300 -0.349 0.000 0.848 84 V CB 0.704 32.477 31.823 -0.083 0.000 0.990 84 V HN 0.710 nan 8.190 nan 0.000 0.430 85 F N 3.120 123.063 119.950 -0.012 0.000 2.347 85 F HA 0.384 4.911 4.527 -0.000 0.000 0.366 85 F C 1.036 176.824 175.800 -0.020 0.000 1.107 85 F CA -0.776 57.211 58.000 -0.022 0.000 1.058 85 F CB 1.733 40.723 39.000 -0.017 0.000 1.236 85 F HN 0.562 nan 8.300 nan 0.000 0.456 86 S N 1.635 117.414 115.700 0.131 0.000 2.558 86 S HA 0.406 4.876 4.470 0.000 0.000 0.288 86 S C 1.095 175.732 174.600 0.061 0.000 1.318 86 S CA 0.167 58.404 58.200 0.062 0.000 1.056 86 S CB 1.171 64.377 63.200 0.010 0.000 0.853 86 S HN 1.275 nan 8.310 nan 0.000 0.505 87 G N 0.887 109.716 108.800 0.049 0.000 2.176 87 G HA2 -0.236 3.724 3.960 0.000 0.000 0.253 87 G HA3 -0.236 3.724 3.960 0.000 0.000 0.253 87 G C 0.227 175.163 174.900 0.060 0.000 0.979 87 G CA -0.059 45.066 45.100 0.042 0.000 0.641 87 G HN 0.978 nan 8.290 nan 0.000 0.530 88 c N 1.151 119.802 118.600 0.085 0.000 2.351 88 c HA 0.725 5.295 4.570 0.000 0.000 0.359 88 c C -1.741 172.393 174.090 0.072 0.000 1.193 88 c CA -1.223 55.163 56.329 0.096 0.000 2.270 88 c CB 1.372 43.974 42.510 0.152 0.000 2.369 88 c HN 0.369 nan 8.230 nan 0.000 0.553 89 P HA 0.335 nan 4.420 nan 0.000 0.288 89 P C -1.138 176.192 177.300 0.051 0.000 1.267 89 P CA -0.297 62.835 63.100 0.053 0.000 0.815 89 P CB 0.511 32.239 31.700 0.047 0.000 0.989 90 E N 0.383 120.611 120.200 0.046 0.000 2.159 90 E HA 0.071 4.421 4.350 0.000 0.000 0.272 90 E C 1.128 177.761 176.600 0.055 0.000 1.138 90 E CA 0.402 56.825 56.400 0.040 0.000 0.915 90 E CB -0.197 29.531 29.700 0.047 0.000 1.028 90 E HN 0.303 nan 8.360 nan 0.000 0.423 91 T N 2.831 117.433 114.554 0.080 0.000 3.081 91 T HA 0.074 4.424 4.350 0.000 0.000 0.255 91 T C 0.017 174.909 174.700 0.319 0.000 1.113 91 T CA 0.052 62.252 62.100 0.166 0.000 1.082 91 T CB 0.030 69.008 68.868 0.182 0.000 0.939 91 T HN 0.157 nan 8.240 nan 0.000 0.506 92 F N 3.891 123.768 119.950 -0.122 0.000 2.334 92 F HA 0.525 5.052 4.527 -0.000 0.000 0.367 92 F C 0.283 175.929 175.800 -0.258 0.000 1.115 92 F CA -2.127 55.753 58.000 -0.200 0.000 1.116 92 F CB 0.737 39.536 39.000 -0.335 0.000 1.230 92 F HN 0.271 nan 8.300 nan 0.000 0.484 93 E N 2.296 122.495 120.200 -0.002 0.000 2.390 93 E HA 0.318 4.668 4.350 0.000 0.000 0.277 93 E C -1.192 175.407 176.600 -0.001 0.000 0.939 93 E CA -0.835 55.562 56.400 -0.006 0.000 0.769 93 E CB 1.830 31.538 29.700 0.014 0.000 1.251 93 E HN 0.462 nan 8.360 nan 0.000 0.450 94 E N 0.704 120.918 120.200 0.023 0.000 2.404 94 E HA 0.223 4.573 4.350 0.000 0.000 0.261 94 E C -0.375 176.230 176.600 0.008 0.000 1.074 94 E CA 0.051 56.463 56.400 0.020 0.000 0.917 94 E CB 0.890 30.611 29.700 0.035 0.000 0.965 94 E HN 0.467 nan 8.360 nan 0.000 0.433 95 S N 1.764 117.465 115.700 0.001 0.000 2.707 95 S HA 0.116 4.586 4.470 0.000 0.000 0.276 95 S C -0.554 174.047 174.600 0.002 0.000 1.179 95 S CA -0.928 57.271 58.200 -0.002 0.000 0.992 95 S CB 1.058 64.253 63.200 -0.008 0.000 1.030 95 S HN 0.684 nan 8.310 nan 0.000 0.554 168 D N 1.236 121.678 120.400 0.069 0.000 2.303 168 D HA 0.559 5.199 4.640 0.000 0.000 0.236 168 D C -1.178 175.194 176.300 0.119 0.000 1.068 168 D CA -0.196 53.871 54.000 0.112 0.000 0.830 168 D CB 0.981 41.871 40.800 0.150 0.000 1.109 168 D HN 0.462 nan 8.370 nan 0.000 0.496 169 R N 2.049 122.626 120.500 0.127 0.000 2.548 169 R HA 0.670 5.010 4.340 0.000 0.000 0.280 169 R C -1.343 175.034 176.300 0.128 0.000 1.061 169 R CA -0.893 55.249 56.100 0.069 0.000 0.915 169 R CB 1.136 31.465 30.300 0.047 0.000 1.210 169 R HN 0.562 nan 8.270 nan 0.000 0.442 170 H N -0.266 118.877 119.070 0.122 0.000 2.966 170 H HA 0.362 4.918 4.556 0.000 0.000 0.330 170 H C -1.105 174.240 175.328 0.028 0.000 1.292 170 H CA -1.143 54.950 56.048 0.074 0.000 1.127 170 H CB 1.212 31.018 29.762 0.073 0.000 1.863 170 H HN 0.626 nan 8.280 nan 0.000 0.543 171 Q N 0.769 120.637 119.800 0.114 0.000 2.368 171 Q HA 0.126 4.466 4.340 0.000 0.000 0.237 171 Q C -0.202 175.633 176.000 -0.275 0.000 0.987 171 Q CA -0.749 55.013 55.803 -0.069 0.000 0.896 171 Q CB 0.839 29.535 28.738 -0.070 0.000 1.241 171 Q HN 0.573 nan 8.270 nan 0.000 0.485 172 K N 0.848 120.921 120.400 -0.545 0.000 2.548 172 K HA -0.102 4.218 4.320 0.000 0.000 0.277 172 K C -0.913 175.298 176.600 -0.649 0.000 1.001 172 K CA 0.648 56.336 56.287 -0.998 0.000 1.102 172 K CB 0.310 32.470 32.500 -0.566 0.000 0.848 172 K HN 0.458 nan 8.250 nan 0.000 0.487 173 T N 5.073 119.219 114.554 -0.680 0.000 2.829 173 T HA 0.354 4.704 4.350 0.000 0.000 0.282 173 T C -0.617 174.019 174.700 -0.108 0.000 0.990 173 T CA -0.616 61.324 62.100 -0.266 0.000 1.028 173 T CB 0.687 69.574 68.868 0.032 0.000 0.951 173 T HN 0.512 nan 8.240 nan 0.000 0.460 174 R N 2.543 122.956 120.500 -0.145 0.000 2.480 174 R HA 0.432 4.772 4.340 0.000 0.000 0.306 174 R C -0.273 176.013 176.300 -0.024 0.000 0.958 174 R CA -0.955 55.111 56.100 -0.057 0.000 0.861 174 R CB 1.889 32.132 30.300 -0.095 0.000 1.171 174 R HN 0.377 nan 8.270 nan 0.000 0.445 175 R N 3.683 124.207 120.500 0.039 0.000 2.347 175 R HA 0.294 4.634 4.340 0.000 0.000 0.304 175 R C 0.295 176.601 176.300 0.009 0.000 1.072 175 R CA -0.103 56.026 56.100 0.049 0.000 0.980 175 R CB 0.535 30.880 30.300 0.076 0.000 0.986 175 R HN 0.602 nan 8.270 nan 0.000 0.448 176 I N 0.086 120.654 120.570 -0.003 0.000 2.693 176 I HA 0.654 4.824 4.170 0.000 0.000 0.303 176 I C -0.531 175.564 176.117 -0.036 0.000 1.025 176 I CA -1.278 60.001 61.300 -0.035 0.000 1.086 176 I CB 2.084 40.051 38.000 -0.056 0.000 1.268 176 I HN 0.548 nan 8.210 nan 0.000 0.440 177 R N 2.068 122.529 120.500 -0.065 0.000 2.692 177 R HA 0.345 4.685 4.340 0.000 0.000 0.269 177 R C -1.190 175.037 176.300 -0.122 0.000 1.030 177 R CA -0.987 55.072 56.100 -0.069 0.000 0.882 177 R CB 1.177 31.457 30.300 -0.034 0.000 1.250 177 R HN 0.727 nan 8.270 nan 0.000 0.465 178 E N 0.519 120.649 120.200 -0.117 0.000 3.056 178 E HA -0.102 4.248 4.350 0.000 0.000 0.264 178 E C 0.621 177.116 176.600 -0.174 0.000 0.899 178 E CA 2.067 58.373 56.400 -0.156 0.000 0.966 178 E CB 0.021 29.683 29.700 -0.063 0.000 0.913 178 E HN 0.805 nan 8.360 nan 0.000 0.522 179 G N 3.822 112.403 108.800 -0.364 0.000 2.234 179 G HA2 -0.244 3.716 3.960 0.000 0.000 0.235 179 G HA3 -0.244 3.716 3.960 0.000 0.000 0.235 179 G C -0.141 174.643 174.900 -0.194 0.000 0.997 179 G CA 0.119 45.110 45.100 -0.182 0.000 0.623 179 G HN 0.643 nan 8.290 nan 0.000 0.514 180 D N 0.241 120.475 120.400 -0.276 0.000 2.382 180 D HA 0.512 5.152 4.640 0.000 0.000 0.245 180 D C 0.284 176.458 176.300 -0.210 0.000 1.120 180 D CA 0.166 54.065 54.000 -0.169 0.000 0.890 180 D CB 1.760 42.474 40.800 -0.143 0.000 1.201 180 D HN 0.206 nan 8.370 nan 0.000 0.433 181 V N 2.786 122.670 119.914 -0.051 0.000 2.448 181 V HA 0.370 4.490 4.120 0.000 0.000 0.295 181 V C -0.107 175.976 176.094 -0.019 0.000 1.025 181 V CA -0.732 61.572 62.300 0.008 0.000 0.859 181 V CB 1.858 33.794 31.823 0.189 0.000 0.988 181 V HN 0.244 nan 8.190 nan 0.000 0.431 182 V N 3.712 123.588 119.914 -0.063 0.000 2.513 182 V HA 0.810 4.930 4.120 0.000 0.000 0.299 182 V C 0.289 176.344 176.094 -0.065 0.000 1.035 182 V CA -0.575 61.678 62.300 -0.079 0.000 0.889 182 V CB 1.954 33.690 31.823 -0.146 0.000 0.988 182 V HN 0.965 nan 8.190 nan 0.000 0.440 183 A N 6.030 128.826 122.820 -0.039 0.000 2.271 183 A HA 0.826 5.146 4.320 0.000 0.000 0.317 183 A C -0.786 176.775 177.584 -0.040 0.000 1.245 183 A CA -0.399 51.628 52.037 -0.016 0.000 0.857 183 A CB 0.366 19.383 19.000 0.028 0.000 1.175 183 A HN 0.582 nan 8.150 nan 0.000 0.512 184 I N 4.167 124.692 120.570 -0.075 0.000 2.420 184 I HA 0.300 4.470 4.170 0.000 0.000 0.282 184 I C -2.552 173.573 176.117 0.013 0.000 1.019 184 I CA -2.445 58.813 61.300 -0.071 0.000 1.130 184 I CB 0.948 38.797 38.000 -0.252 0.000 1.262 184 I HN 0.321 nan 8.210 nan 0.000 0.454 185 P HA 0.072 nan 4.420 nan 0.000 0.270 185 P C -0.070 177.269 177.300 0.066 0.000 1.227 185 P CA -0.110 63.012 63.100 0.038 0.000 0.788 185 P CB 0.727 32.485 31.700 0.097 0.000 0.926 186 A N 1.511 124.350 122.820 0.031 0.000 2.425 186 A HA 0.464 4.784 4.320 0.000 0.000 0.249 186 A C 1.435 179.063 177.584 0.074 0.000 1.084 186 A CA 0.538 52.633 52.037 0.096 0.000 0.781 186 A CB -1.252 17.804 19.000 0.094 0.000 1.019 186 A HN 0.858 nan 8.150 nan 0.000 0.490 187 G N 0.494 109.368 108.800 0.123 0.000 2.184 187 G HA2 -0.160 3.800 3.960 0.000 0.000 0.264 187 G HA3 -0.160 3.800 3.960 0.000 0.000 0.264 187 G C 0.130 174.951 174.900 -0.132 0.000 0.975 187 G CA 0.266 45.333 45.100 -0.055 0.000 0.642 187 G HN 1.428 nan 8.290 nan 0.000 0.536 188 V N 1.052 121.005 119.914 0.066 0.000 2.394 188 V HA 0.764 4.884 4.120 0.000 0.000 0.282 188 V C 0.767 176.969 176.094 0.180 0.000 1.031 188 V CA -0.311 62.041 62.300 0.088 0.000 0.881 188 V CB 1.457 33.380 31.823 0.167 0.000 0.982 188 V HN 1.012 nan 8.190 nan 0.000 0.451 189 A N 5.448 128.342 122.820 0.123 0.000 2.327 189 A HA 0.818 5.138 4.320 0.000 0.000 0.283 189 A C -0.780 176.907 177.584 0.171 0.000 1.127 189 A CA -0.242 51.920 52.037 0.209 0.000 0.810 189 A CB 0.444 19.550 19.000 0.176 0.000 1.066 189 A HN 1.175 nan 8.150 nan 0.000 0.492 190 Y N -0.208 120.084 120.300 -0.013 0.000 2.625 190 Y HA 0.806 5.356 4.550 -0.000 0.000 0.338 190 Y C -1.295 174.581 175.900 -0.041 0.000 1.123 190 Y CA -2.006 56.020 58.100 -0.123 0.000 1.046 190 Y CB 1.110 39.461 38.460 -0.181 0.000 1.299 190 Y HN 0.873 nan 8.280 nan 0.000 0.464 191 W N 1.469 122.617 121.300 -0.252 0.000 3.256 191 W HA 0.756 5.416 4.660 -0.000 0.000 0.324 191 W C -1.908 174.576 176.519 -0.057 0.000 1.196 191 W CA -1.104 56.045 57.345 -0.325 0.000 1.206 191 W CB 1.412 30.760 29.460 -0.187 0.000 1.385 191 W HN 0.915 nan 8.180 nan 0.000 0.522 192 S N 1.489 117.351 115.700 0.270 0.000 2.648 192 S HA 0.814 5.284 4.470 0.000 0.000 0.305 192 S C -1.808 173.115 174.600 0.538 0.000 1.094 192 S CA -0.715 57.659 58.200 0.291 0.000 0.983 192 S CB 2.868 66.240 63.200 0.286 0.000 1.101 192 S HN 0.604 nan 8.310 nan 0.000 0.514 193 Y N 0.829 121.300 120.300 0.285 0.000 2.399 193 Y HA 0.398 4.948 4.550 0.000 0.000 0.327 193 Y C -0.839 175.176 175.900 0.192 0.000 1.111 193 Y CA -0.788 57.483 58.100 0.287 0.000 1.047 193 Y CB 1.395 40.105 38.460 0.417 0.000 1.259 193 Y HN 0.931 nan 8.280 nan 0.000 0.434 194 N N 5.043 123.460 118.700 -0.472 0.000 2.671 194 N HA -0.033 4.707 4.740 0.000 0.000 0.274 194 N C 0.475 175.656 175.510 -0.548 0.000 1.188 194 N CA -0.019 52.801 53.050 -0.383 0.000 1.065 194 N CB 0.281 38.628 38.487 -0.233 0.000 1.415 194 N HN 0.797 nan 8.380 nan 0.000 0.511 195 D N 2.613 122.839 120.400 -0.289 0.000 2.219 195 D HA -0.043 4.597 4.640 0.000 0.000 0.205 195 D C 1.120 177.400 176.300 -0.032 0.000 0.970 195 D CA 0.457 54.423 54.000 -0.056 0.000 0.851 195 D CB 0.059 40.969 40.800 0.183 0.000 0.943 195 D HN 0.632 nan 8.370 nan 0.000 0.488 196 G N 0.374 109.145 108.800 -0.048 0.000 2.529 196 G HA2 -0.018 3.942 3.960 0.000 0.000 0.277 196 G HA3 -0.018 3.942 3.960 0.000 0.000 0.277 196 G C 0.705 175.588 174.900 -0.028 0.000 1.383 196 G CA 0.458 45.544 45.100 -0.023 0.000 1.050 196 G HN 0.244 nan 8.290 nan 0.000 0.526 197 D N -1.856 118.536 120.400 -0.015 0.000 2.423 197 D HA 0.021 4.661 4.640 0.000 0.000 0.208 197 D C 0.941 177.234 176.300 -0.012 0.000 1.068 197 D CA 0.260 54.254 54.000 -0.010 0.000 0.860 197 D CB 0.149 40.949 40.800 -0.000 0.000 0.992 197 D HN 0.644 nan 8.370 nan 0.000 0.504 198 Q N 0.448 120.239 119.800 -0.014 0.000 2.378 198 Q HA 0.447 4.787 4.340 0.000 0.000 0.276 198 Q C -0.702 175.287 176.000 -0.019 0.000 1.083 198 Q CA -0.936 54.861 55.803 -0.010 0.000 0.856 198 Q CB 1.386 30.123 28.738 -0.001 0.000 1.383 198 Q HN -0.139 nan 8.270 nan 0.000 0.458 199 E N 0.782 120.974 120.200 -0.013 0.000 2.480 199 E HA 0.008 4.358 4.350 0.000 0.000 0.258 199 E C -0.855 175.735 176.600 -0.016 0.000 0.984 199 E CA -0.146 56.244 56.400 -0.016 0.000 0.930 199 E CB 0.465 30.162 29.700 -0.006 0.000 0.936 199 E HN 0.285 nan 8.360 nan 0.000 0.466 200 L N 5.184 126.391 121.223 -0.026 0.000 2.281 200 L HA 0.212 4.552 4.340 0.000 0.000 0.285 200 L C -0.971 175.889 176.870 -0.017 0.000 1.074 200 L CA -0.219 54.606 54.840 -0.024 0.000 0.817 200 L CB 1.075 43.118 42.059 -0.027 0.000 1.168 200 L HN 0.220 nan 8.230 nan 0.000 0.434 201 V N 4.788 124.691 119.914 -0.017 0.000 2.604 201 V HA 0.961 5.081 4.120 0.000 0.000 0.305 201 V C -0.243 175.830 176.094 -0.035 0.000 1.043 201 V CA -0.221 62.073 62.300 -0.009 0.000 0.888 201 V CB 1.459 33.295 31.823 0.022 0.000 0.995 201 V HN 1.025 nan 8.190 nan 0.000 0.429 202 A N 3.352 126.149 122.820 -0.038 0.000 2.566 202 A HA 0.834 5.154 4.320 0.000 0.000 0.297 202 A C -0.934 176.603 177.584 -0.078 0.000 1.059 202 A CA -0.488 51.498 52.037 -0.085 0.000 0.691 202 A CB 1.892 20.830 19.000 -0.104 0.000 1.282 202 A HN 1.479 nan 8.150 nan 0.000 0.401 203 V N 0.250 120.072 119.914 -0.154 0.000 2.617 203 V HA 0.667 4.787 4.120 0.000 0.000 0.298 203 V C -0.370 175.655 176.094 -0.115 0.000 1.048 203 V CA -0.897 61.322 62.300 -0.135 0.000 0.964 203 V CB 1.614 33.211 31.823 -0.377 0.000 1.004 203 V HN 0.730 nan 8.190 nan 0.000 0.466 204 N N 4.140 122.825 118.700 -0.024 0.000 2.399 204 N HA 0.472 5.212 4.740 0.000 0.000 0.280 204 N C -1.555 173.792 175.510 -0.271 0.000 1.008 204 N CA -0.531 52.411 53.050 -0.181 0.000 0.894 204 N CB 2.223 40.636 38.487 -0.122 0.000 1.273 204 N HN 0.497 nan 8.380 nan 0.000 0.486 205 L N 3.507 124.422 121.223 -0.515 0.000 2.276 205 L HA 0.499 4.839 4.340 0.000 0.000 0.286 205 L C -0.562 175.815 176.870 -0.823 0.000 1.024 205 L CA -0.399 53.990 54.840 -0.752 0.000 0.826 205 L CB -0.191 41.007 42.059 -1.436 0.000 1.211 205 L HN 0.382 nan 8.230 nan 0.000 0.422 206 F N 1.813 121.591 119.950 -0.286 0.000 2.408 206 F HA 0.285 4.812 4.527 -0.000 0.000 0.344 206 F C 1.073 176.884 175.800 0.018 0.000 1.112 206 F CA -0.509 57.431 58.000 -0.101 0.000 1.096 206 F CB 0.759 39.690 39.000 -0.115 0.000 1.129 206 F HN 0.410 nan 8.300 nan 0.000 0.486 207 H N 3.820 123.030 119.070 0.235 0.000 2.726 207 H HA 0.256 4.812 4.556 0.000 0.000 0.244 207 H C 1.026 176.443 175.328 0.149 0.000 1.669 207 H CA -0.545 55.652 56.048 0.250 0.000 1.293 207 H CB 0.784 30.722 29.762 0.294 0.000 1.640 207 H HN 0.701 nan 8.280 nan 0.000 0.553 208 V N 1.845 121.849 119.914 0.151 0.000 3.186 208 V HA -0.129 3.991 4.120 0.000 0.000 0.270 208 V C 1.347 177.397 176.094 -0.073 0.000 1.149 208 V CA 1.627 63.928 62.300 0.002 0.000 1.160 208 V CB -0.342 31.451 31.823 -0.050 0.000 0.758 208 V HN 0.614 nan 8.190 nan 0.000 0.516 209 S N -0.911 114.694 115.700 -0.159 0.000 2.575 209 S HA 0.279 4.749 4.470 0.000 0.000 0.237 209 S C 0.816 175.112 174.600 -0.507 0.000 0.975 209 S CA 0.318 58.391 58.200 -0.211 0.000 0.960 209 S CB -0.154 63.025 63.200 -0.036 0.000 0.822 209 S HN 0.627 nan 8.310 nan 0.000 0.472 210 S N 1.415 116.648 115.700 -0.778 0.000 2.572 210 S HA 0.082 4.552 4.470 0.000 0.000 0.279 210 S C 0.793 175.194 174.600 -0.333 0.000 1.341 210 S CA -0.289 57.496 58.200 -0.691 0.000 1.043 210 S CB 0.239 63.235 63.200 -0.341 0.000 0.887 210 S HN 0.382 nan 8.310 nan 0.000 0.516 211 D N 1.700 121.896 120.400 -0.341 0.000 2.378 211 D HA -0.074 4.566 4.640 0.000 0.000 0.222 211 D C 0.773 176.949 176.300 -0.208 0.000 0.980 211 D CA 0.762 54.609 54.000 -0.255 0.000 0.907 211 D CB -0.071 40.575 40.800 -0.256 0.000 0.899 211 D HN 0.612 nan 8.370 nan 0.000 0.527 212 H N -0.034 118.989 119.070 -0.079 0.000 2.539 212 H HA 0.060 4.616 4.556 0.000 0.000 0.267 212 H C 0.417 175.734 175.328 -0.019 0.000 0.982 212 H CA 0.206 56.227 56.048 -0.045 0.000 1.146 212 H CB 0.019 29.735 29.762 -0.076 0.000 1.382 212 H HN 0.076 nan 8.280 nan 0.000 0.577 213 N N 1.065 119.800 118.700 0.057 0.000 2.479 213 N HA 0.045 4.785 4.740 0.000 0.000 0.261 213 N C 0.126 175.649 175.510 0.021 0.000 0.979 213 N CA -0.215 52.861 53.050 0.044 0.000 0.930 213 N CB 1.099 39.596 38.487 0.018 0.000 1.172 213 N HN -0.012 nan 8.380 nan 0.000 0.499 214 Q N 2.936 122.758 119.800 0.036 0.000 2.247 214 Q HA 0.231 4.571 4.340 0.000 0.000 0.211 214 Q C 0.908 176.927 176.000 0.031 0.000 0.861 214 Q CA -0.054 55.765 55.803 0.027 0.000 0.949 214 Q CB 0.778 29.534 28.738 0.030 0.000 1.115 214 Q HN 0.619 nan 8.270 nan 0.000 0.507 215 L N 0.998 122.246 121.223 0.041 0.000 1.947 215 L HA -0.034 4.306 4.340 0.000 0.000 0.211 215 L C 0.480 177.367 176.870 0.030 0.000 1.098 215 L CA 1.112 55.981 54.840 0.048 0.000 0.767 215 L CB -0.179 41.925 42.059 0.075 0.000 0.891 215 L HN 0.309 nan 8.230 nan 0.000 0.436 216 D N -4.288 116.123 120.400 0.018 0.000 2.755 216 D HA -0.009 4.631 4.640 0.000 0.000 0.277 216 D C -0.115 176.183 176.300 -0.003 0.000 1.261 216 D CA -0.629 53.377 54.000 0.011 0.000 0.759 216 D CB 0.844 41.655 40.800 0.018 0.000 1.279 216 D HN -0.122 nan 8.370 nan 0.000 0.420 217 Q N -0.148 119.657 119.800 0.009 0.000 2.458 217 Q HA -0.064 4.276 4.340 0.000 0.000 0.215 217 Q C -0.406 175.587 176.000 -0.012 0.000 0.989 217 Q CA 1.341 57.152 55.803 0.013 0.000 0.895 217 Q CB -0.495 28.271 28.738 0.046 0.000 0.934 217 Q HN 0.449 nan 8.270 nan 0.000 0.475 218 N N 1.621 120.301 118.700 -0.033 0.000 2.444 218 N HA 0.201 4.941 4.740 0.000 0.000 0.271 218 N C -2.622 172.707 175.510 -0.301 0.000 1.069 218 N CA -1.504 51.469 53.050 -0.128 0.000 0.965 218 N CB 1.014 39.486 38.487 -0.025 0.000 1.092 218 N HN 0.100 nan 8.380 nan 0.000 0.476 219 P HA 0.237 nan 4.420 nan 0.000 0.279 219 P C -1.080 175.858 177.300 -0.603 0.000 1.239 219 P CA -0.149 62.484 63.100 -0.777 0.000 0.789 219 P CB 1.349 32.174 31.700 -1.458 0.000 0.933 220 R N 1.343 121.630 120.500 -0.356 0.000 2.774 220 R HA 0.622 4.962 4.340 0.000 0.000 0.272 220 R C -0.566 175.641 176.300 -0.155 0.000 1.000 220 R CA -1.032 54.928 56.100 -0.233 0.000 0.906 220 R CB 2.227 32.334 30.300 -0.321 0.000 1.227 220 R HN 0.342 nan 8.270 nan 0.000 0.468 221 K N 1.817 122.084 120.400 -0.221 0.000 2.579 221 K HA 0.349 4.669 4.320 0.000 0.000 0.250 221 K C -1.525 174.825 176.600 -0.418 0.000 0.952 221 K CA -0.396 55.766 56.287 -0.209 0.000 0.857 221 K CB 0.860 33.300 32.500 -0.100 0.000 1.123 221 K HN 0.316 nan 8.250 nan 0.000 0.433 222 F N 3.705 123.310 119.950 -0.575 0.000 2.421 222 F HA 0.276 4.803 4.527 0.000 0.000 0.358 222 F C 0.080 175.492 175.800 -0.647 0.000 1.115 222 F CA -0.372 57.249 58.000 -0.631 0.000 1.160 222 F CB 0.293 38.654 39.000 -1.066 0.000 1.123 222 F HN 0.378 nan 8.300 nan 0.000 0.508 223 Y N 2.922 123.156 120.300 -0.110 0.000 2.307 223 Y HA 0.347 4.897 4.550 -0.000 0.000 0.324 223 Y C 0.890 176.794 175.900 0.006 0.000 1.238 223 Y CA -0.301 57.770 58.100 -0.047 0.000 1.280 223 Y CB 1.086 39.529 38.460 -0.028 0.000 1.248 223 Y HN 0.465 nan 8.280 nan 0.000 0.508 224 L N 2.416 123.769 121.223 0.216 0.000 2.808 224 L HA 0.544 4.885 4.340 0.000 0.000 0.246 224 L C -0.097 176.968 176.870 0.326 0.000 1.153 224 L CA -0.019 54.947 54.840 0.210 0.000 0.956 224 L CB 0.067 42.238 42.059 0.187 0.000 1.270 224 L HN 0.664 nan 8.230 nan 0.000 0.528 225 A N -0.917 122.071 122.820 0.279 0.000 2.599 225 A HA 0.659 4.979 4.320 0.000 0.000 0.294 225 A C -0.044 177.602 177.584 0.103 0.000 1.055 225 A CA 0.033 52.188 52.037 0.196 0.000 0.683 225 A CB 0.737 19.817 19.000 0.133 0.000 1.278 225 A HN 0.259 nan 8.150 nan 0.000 0.412 226 G N 0.426 109.255 108.800 0.047 0.000 2.796 226 G HA2 -0.095 3.865 3.960 0.000 0.000 0.226 226 G HA3 -0.095 3.865 3.960 0.000 0.000 0.226 226 G C -0.200 174.676 174.900 -0.041 0.000 1.381 226 G CA 0.085 45.173 45.100 -0.020 0.000 0.867 226 G HN 1.791 nan 8.290 nan 0.000 0.552 227 N N 1.227 119.877 118.700 -0.083 0.000 2.804 227 N HA 0.475 5.215 4.740 0.000 0.000 0.251 227 N C -2.348 173.072 175.510 -0.150 0.000 1.250 227 N CA -1.380 51.617 53.050 -0.089 0.000 0.820 227 N CB 1.617 40.069 38.487 -0.058 0.000 1.156 227 N HN 0.533 nan 8.380 nan 0.000 0.512 228 P HA 0.162 nan 4.420 nan 0.000 0.278 228 P C -0.843 176.329 177.300 -0.213 0.000 1.258 228 P CA -0.211 62.687 63.100 -0.338 0.000 0.811 228 P CB 1.596 32.835 31.700 -0.769 0.000 1.063 229 E N 0.663 120.750 120.200 -0.188 0.000 2.266 229 E HA 0.168 4.518 4.350 0.000 0.000 0.277 229 E C -0.357 176.177 176.600 -0.110 0.000 1.018 229 E CA -0.695 55.630 56.400 -0.125 0.000 0.840 229 E CB 0.493 30.126 29.700 -0.111 0.000 1.082 229 E HN 0.362 nan 8.360 nan 0.000 0.395 230 N N 2.426 121.079 118.700 -0.079 0.000 2.412 230 N HA -0.053 4.687 4.740 0.000 0.000 0.258 230 N C 0.224 175.675 175.510 -0.097 0.000 1.236 230 N CA 0.394 53.406 53.050 -0.064 0.000 0.882 230 N CB 0.550 39.013 38.487 -0.040 0.000 1.066 230 N HN 0.497 nan 8.380 nan 0.000 0.465 231 E N 0.530 120.634 120.200 -0.159 0.000 2.099 231 E HA 0.047 4.397 4.350 0.000 0.000 0.191 231 E C 0.282 176.651 176.600 -0.386 0.000 0.962 231 E CA 0.747 56.940 56.400 -0.345 0.000 0.826 231 E CB 0.061 29.431 29.700 -0.550 0.000 0.788 231 E HN 0.516 nan 8.360 nan 0.000 0.461 232 F N 1.739 121.686 119.950 -0.005 0.000 2.403 232 F HA 0.067 4.594 4.527 -0.000 0.000 0.263 232 F C 0.870 176.763 175.800 0.155 0.000 1.020 232 F CA -0.596 57.465 58.000 0.101 0.000 1.091 232 F CB -0.367 38.417 39.000 -0.360 0.000 1.141 232 F HN -0.174 nan 8.300 nan 0.000 0.633 233 N N 3.462 122.308 118.700 0.244 0.000 2.300 233 N HA -0.168 4.572 4.740 0.000 0.000 0.289 233 N C -0.426 175.134 175.510 0.083 0.000 1.226 233 N CA 0.261 53.387 53.050 0.127 0.000 1.153 233 N CB -0.341 38.147 38.487 0.001 0.000 1.465 233 N HN 0.366 nan 8.380 nan 0.000 0.490 234 Q N 1.377 121.245 119.800 0.113 0.000 2.359 234 Q HA -0.009 4.331 4.340 0.000 0.000 0.249 234 Q C 0.367 176.375 176.000 0.013 0.000 1.181 234 Q CA 0.502 56.330 55.803 0.043 0.000 0.897 234 Q CB -0.208 28.549 28.738 0.032 0.000 1.424 234 Q HN 0.681 nan 8.270 nan 0.000 0.478 235 Q N 2.015 121.812 119.800 -0.005 0.000 2.357 235 Q HA -0.180 4.160 4.340 0.000 0.000 0.366 235 Q C 0.947 176.941 176.000 -0.009 0.000 1.256 235 Q CA 1.873 57.668 55.803 -0.014 0.000 1.183 235 Q CB -2.186 26.540 28.738 -0.020 0.000 1.346 235 Q HN 1.159 nan 8.270 nan 0.000 0.307 236 G N -2.830 105.967 108.800 -0.005 0.000 2.493 236 G HA2 0.342 4.302 3.960 0.000 0.000 0.206 236 G HA3 0.342 4.302 3.960 0.000 0.000 0.206 236 G C 1.164 176.068 174.900 0.007 0.000 1.109 236 G CA 1.338 46.436 45.100 -0.003 0.000 0.689 236 G HN 2.559 nan 8.290 nan 0.000 0.516 269 N N -1.513 117.164 118.700 -0.038 0.000 4.952 269 N HA -0.032 4.708 4.740 0.000 0.000 0.212 269 N C -0.820 174.694 175.510 0.006 0.000 1.162 269 N CA -0.510 52.529 53.050 -0.018 0.000 0.706 269 N CB 0.358 38.837 38.487 -0.014 0.000 1.629 269 N HN 0.877 nan 8.380 nan 0.000 0.449 270 N N -0.585 118.143 118.700 0.045 0.000 2.448 270 N HA 0.295 5.035 4.740 0.000 0.000 0.274 270 N C 1.209 176.731 175.510 0.020 0.000 1.239 270 N CA -0.329 52.774 53.050 0.087 0.000 0.982 270 N CB 1.362 39.953 38.487 0.174 0.000 1.199 270 N HN 0.345 nan 8.380 nan 0.000 0.576 271 V N -1.358 118.543 119.914 -0.022 0.000 2.427 271 V HA -0.147 3.973 4.120 0.000 0.000 0.248 271 V C 1.873 177.772 176.094 -0.325 0.000 1.051 271 V CA 1.166 63.366 62.300 -0.168 0.000 1.048 271 V CB -1.280 30.475 31.823 -0.113 0.000 0.666 271 V HN 0.662 nan 8.190 nan 0.000 0.456 272 F N 2.493 122.420 119.950 -0.037 0.000 2.091 272 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 272 F C 2.943 178.722 175.800 -0.035 0.000 1.103 272 F CA 2.411 60.459 58.000 0.081 0.000 1.228 272 F CB -0.588 38.507 39.000 0.158 0.000 0.984 272 F HN 0.421 nan 8.300 nan 0.000 0.477 273 S N -0.157 115.636 115.700 0.155 0.000 2.571 273 S HA -0.079 4.391 4.470 0.000 0.000 0.245 273 S C 1.874 176.454 174.600 -0.033 0.000 0.976 273 S CA 0.906 59.147 58.200 0.067 0.000 0.954 273 S CB -0.863 62.365 63.200 0.047 0.000 0.756 273 S HN 0.372 nan 8.310 nan 0.000 0.535 274 G N -0.431 108.245 108.800 -0.207 0.000 2.796 274 G HA2 0.330 4.290 3.960 0.000 0.000 0.210 274 G HA3 0.330 4.290 3.960 0.000 0.000 0.210 274 G C 0.095 174.878 174.900 -0.196 0.000 1.146 274 G CA -0.373 44.571 45.100 -0.261 0.000 0.779 274 G HN 0.449 nan 8.290 nan 0.000 0.535 275 F N 0.193 120.203 119.950 0.100 0.000 2.370 275 F HA 0.357 4.884 4.527 0.000 0.000 0.319 275 F C 0.533 176.377 175.800 0.073 0.000 1.129 275 F CA -2.131 55.923 58.000 0.091 0.000 1.109 275 F CB 0.551 39.626 39.000 0.123 0.000 1.262 275 F HN -0.097 nan 8.300 nan 0.000 0.534 276 N N 0.518 119.391 118.700 0.288 0.000 2.406 276 N HA 0.039 4.779 4.740 0.000 0.000 0.269 276 N C 0.817 176.410 175.510 0.139 0.000 1.210 276 N CA 0.313 53.458 53.050 0.158 0.000 0.966 276 N CB 0.330 38.885 38.487 0.113 0.000 1.293 276 N HN 0.592 nan 8.380 nan 0.000 0.491 277 T N 1.836 116.465 114.554 0.125 0.000 2.634 277 T HA -0.440 3.910 4.350 0.000 0.000 0.256 277 T C 1.494 176.232 174.700 0.063 0.000 1.131 277 T CA 2.204 64.361 62.100 0.094 0.000 1.149 277 T CB -0.626 68.278 68.868 0.061 0.000 0.849 277 T HN 0.753 nan 8.240 nan 0.000 0.457 278 Q N 0.376 120.205 119.800 0.048 0.000 1.985 278 Q HA -0.186 4.154 4.340 0.000 0.000 0.207 278 Q C 2.335 178.350 176.000 0.025 0.000 0.996 278 Q CA 1.918 57.739 55.803 0.030 0.000 0.851 278 Q CB -0.490 28.264 28.738 0.026 0.000 0.921 278 Q HN 0.439 nan 8.270 nan 0.000 0.418 279 L N 0.518 121.759 121.223 0.030 0.000 1.997 279 L HA -0.203 4.137 4.340 0.000 0.000 0.216 279 L C 2.255 179.120 176.870 -0.009 0.000 1.074 279 L CA 1.953 56.799 54.840 0.009 0.000 0.763 279 L CB -1.208 40.858 42.059 0.012 0.000 0.890 279 L HN 0.569 nan 8.230 nan 0.000 0.434 280 L N 0.191 121.424 121.223 0.017 0.000 1.990 280 L HA -0.192 4.148 4.340 0.000 0.000 0.213 280 L C 2.563 179.433 176.870 0.000 0.000 1.072 280 L CA 2.444 57.292 54.840 0.013 0.000 0.755 280 L CB -1.632 40.508 42.059 0.135 0.000 0.889 280 L HN 0.349 nan 8.230 nan 0.000 0.432 281 A N -1.052 121.772 122.820 0.006 0.000 1.892 281 A HA -0.351 3.969 4.320 0.000 0.000 0.218 281 A C 2.346 179.922 177.584 -0.013 0.000 1.188 281 A CA 2.205 54.236 52.037 -0.010 0.000 0.631 281 A CB -0.859 18.138 19.000 -0.005 0.000 0.822 281 A HN 0.704 nan 8.150 nan 0.000 0.447 282 Q N -0.916 118.878 119.800 -0.011 0.000 2.061 282 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 282 Q C 2.293 178.282 176.000 -0.018 0.000 0.984 282 Q CA 1.692 57.487 55.803 -0.013 0.000 0.846 282 Q CB -0.369 28.363 28.738 -0.011 0.000 0.902 282 Q HN 0.660 nan 8.270 nan 0.000 0.421 283 A N 0.510 123.313 122.820 -0.028 0.000 1.865 283 A HA -0.194 4.126 4.320 0.000 0.000 0.217 283 A C 1.992 179.564 177.584 -0.019 0.000 1.191 283 A CA 1.340 53.357 52.037 -0.034 0.000 0.623 283 A CB -0.803 18.158 19.000 -0.064 0.000 0.826 283 A HN 0.461 nan 8.150 nan 0.000 0.444 284 L N -1.321 119.893 121.223 -0.015 0.000 2.291 284 L HA -0.076 4.264 4.340 0.000 0.000 0.214 284 L C 0.599 177.461 176.870 -0.014 0.000 1.120 284 L CA 0.585 55.418 54.840 -0.011 0.000 0.799 284 L CB -0.302 41.741 42.059 -0.027 0.000 0.925 284 L HN 0.621 nan 8.230 nan 0.000 0.446 285 N N 0.363 119.054 118.700 -0.015 0.000 2.725 285 N HA -0.181 4.559 4.740 0.000 0.000 0.256 285 N C -1.105 174.395 175.510 -0.016 0.000 1.087 285 N CA 0.663 53.705 53.050 -0.013 0.000 0.690 285 N CB -0.768 37.713 38.487 -0.009 0.000 0.891 285 N HN 0.112 nan 8.380 nan 0.000 0.553 286 V N 2.840 122.742 119.914 -0.020 0.000 2.882 286 V HA 0.296 4.416 4.120 0.000 0.000 0.295 286 V C -0.458 175.622 176.094 -0.023 0.000 1.273 286 V CA -0.707 61.580 62.300 -0.023 0.000 0.949 286 V CB 1.634 33.437 31.823 -0.033 0.000 1.071 286 V HN 0.523 nan 8.190 nan 0.000 0.432 287 N N 4.882 123.570 118.700 -0.019 0.000 2.073 287 N HA -0.147 4.593 4.740 0.000 0.000 0.276 287 N C 0.743 176.242 175.510 -0.018 0.000 1.253 287 N CA 1.096 54.136 53.050 -0.016 0.000 0.815 287 N CB 0.680 39.158 38.487 -0.015 0.000 1.051 287 N HN 0.861 nan 8.380 nan 0.000 0.477 288 E N 1.710 121.903 120.200 -0.011 0.000 2.187 288 E HA -0.304 4.046 4.350 0.000 0.000 0.199 288 E C 1.962 178.554 176.600 -0.013 0.000 1.004 288 E CA 2.142 58.537 56.400 -0.008 0.000 0.813 288 E CB -0.381 29.318 29.700 -0.001 0.000 0.736 288 E HN 0.934 nan 8.360 nan 0.000 0.468 289 E N 1.106 121.297 120.200 -0.015 0.000 2.267 289 E HA -0.201 4.149 4.350 0.000 0.000 0.197 289 E C 1.985 178.568 176.600 -0.028 0.000 0.998 289 E CA 1.787 58.176 56.400 -0.018 0.000 0.830 289 E CB -1.076 28.614 29.700 -0.017 0.000 0.751 289 E HN 0.515 nan 8.360 nan 0.000 0.491 290 T N -4.099 110.432 114.554 -0.037 0.000 3.040 290 T HA 0.515 4.865 4.350 0.000 0.000 0.252 290 T C 2.353 177.006 174.700 -0.078 0.000 1.064 290 T CA 1.038 63.105 62.100 -0.055 0.000 1.110 290 T CB 0.310 69.142 68.868 -0.060 0.000 0.921 290 T HN 0.506 nan 8.240 nan 0.000 0.480 291 A N 1.932 124.712 122.820 -0.068 0.000 1.930 291 A HA 0.141 4.461 4.320 0.000 0.000 0.217 291 A C 1.909 179.462 177.584 -0.052 0.000 1.175 291 A CA 0.487 52.475 52.037 -0.080 0.000 0.627 291 A CB -0.519 18.463 19.000 -0.030 0.000 0.815 291 A HN 0.506 nan 8.150 nan 0.000 0.443 292 R N -1.060 119.425 120.500 -0.026 0.000 3.271 292 R HA 0.097 4.437 4.340 0.000 0.000 0.245 292 R C 0.738 177.020 176.300 -0.031 0.000 1.112 292 R CA 0.046 56.140 56.100 -0.010 0.000 1.102 292 R CB -0.088 30.209 30.300 -0.005 0.000 0.928 292 R HN 0.538 nan 8.270 nan 0.000 0.497 293 N N -0.883 117.801 118.700 -0.026 0.000 1.202 293 N HA -0.321 4.419 4.740 0.000 0.000 0.108 293 N C 1.231 176.710 175.510 -0.051 0.000 0.816 293 N CA 1.482 54.508 53.050 -0.041 0.000 0.848 293 N CB -0.893 37.557 38.487 -0.062 0.000 0.972 293 N HN 0.560 nan 8.380 nan 0.000 0.645 294 L N 0.743 121.905 121.223 -0.102 0.000 2.987 294 L HA -0.485 3.855 4.340 0.000 0.000 0.223 294 L C 2.483 179.330 176.870 -0.039 0.000 3.284 294 L CA 2.805 57.533 54.840 -0.185 0.000 0.687 294 L CB -1.094 40.674 42.059 -0.484 0.000 2.450 294 L HN 0.632 nan 8.230 nan 0.000 0.386 295 Q N -0.561 119.236 119.800 -0.006 0.000 2.129 295 Q HA -0.317 4.023 4.340 0.000 0.000 0.218 295 Q C 1.321 177.359 176.000 0.064 0.000 1.040 295 Q CA 1.997 57.852 55.803 0.087 0.000 0.913 295 Q CB -0.707 28.069 28.738 0.062 0.000 1.030 295 Q HN 0.860 nan 8.270 nan 0.000 0.419 296 G N 1.000 109.813 108.800 0.022 0.000 2.353 296 G HA2 -0.299 3.661 3.960 0.000 0.000 0.294 296 G HA3 -0.299 3.661 3.960 0.000 0.000 0.294 296 G C 0.255 175.156 174.900 0.001 0.000 1.077 296 G CA 0.724 45.828 45.100 0.008 0.000 1.098 296 G HN 0.457 nan 8.290 nan 0.000 0.511 297 Q N -0.685 119.115 119.800 0.000 0.000 2.354 297 Q HA -0.022 4.318 4.340 0.000 0.000 0.203 297 Q C 2.052 178.044 176.000 -0.013 0.000 0.933 297 Q CA 1.270 57.070 55.803 -0.005 0.000 0.901 297 Q CB 0.052 28.790 28.738 -0.001 0.000 1.007 297 Q HN 0.765 nan 8.270 nan 0.000 0.495 298 N N -0.266 118.426 118.700 -0.013 0.000 2.268 298 N HA -0.019 4.721 4.740 0.000 0.000 0.204 298 N C -0.571 174.926 175.510 -0.021 0.000 1.124 298 N CA 0.099 53.139 53.050 -0.017 0.000 0.838 298 N CB 0.304 38.782 38.487 -0.015 0.000 0.994 298 N HN -0.001 nan 8.380 nan 0.000 0.489 299 D N 0.874 121.259 120.400 -0.024 0.000 2.347 299 D HA 0.049 4.689 4.640 0.000 0.000 0.235 299 D C -0.897 175.380 176.300 -0.039 0.000 1.149 299 D CA -0.128 53.854 54.000 -0.031 0.000 0.850 299 D CB 0.325 41.106 40.800 -0.031 0.000 1.061 299 D HN 0.158 nan 8.370 nan 0.000 0.487 300 N N 4.317 122.994 118.700 -0.037 0.000 2.990 300 N HA 0.146 4.886 4.740 0.000 0.000 0.288 300 N C 0.354 175.836 175.510 -0.045 0.000 1.624 300 N CA -0.147 52.878 53.050 -0.042 0.000 0.961 300 N CB 0.442 38.908 38.487 -0.034 0.000 1.259 300 N HN 0.426 nan 8.380 nan 0.000 0.489 301 R N 0.417 120.883 120.500 -0.056 0.000 2.551 301 R HA 0.192 4.532 4.340 0.000 0.000 0.202 301 R C -0.487 175.766 176.300 -0.077 0.000 0.861 301 R CA -0.312 55.755 56.100 -0.056 0.000 1.018 301 R CB 0.311 30.584 30.300 -0.044 0.000 1.435 301 R HN 0.215 nan 8.270 nan 0.000 0.659 302 N N 0.683 119.319 118.700 -0.107 0.000 5.180 302 N HA -0.163 4.577 4.740 0.000 0.000 0.366 302 N C 0.517 175.921 175.510 -0.176 0.000 1.572 302 N CA 0.832 53.787 53.050 -0.159 0.000 2.673 302 N CB -0.252 38.154 38.487 -0.136 0.000 0.511 302 N HN 0.144 nan 8.380 nan 0.000 0.723 303 Q N -0.087 119.540 119.800 -0.288 0.000 2.204 303 Q HA -0.257 4.083 4.340 0.000 0.000 0.220 303 Q C 0.552 176.540 176.000 -0.019 0.000 1.064 303 Q CA 2.206 57.870 55.803 -0.233 0.000 0.946 303 Q CB -0.723 27.904 28.738 -0.186 0.000 1.083 303 Q HN 0.801 nan 8.270 nan 0.000 0.443 304 I N 1.932 122.473 120.570 -0.049 0.000 2.321 304 I HA 0.270 4.440 4.170 0.000 0.000 0.291 304 I C 0.057 176.180 176.117 0.010 0.000 0.998 304 I CA -0.834 60.469 61.300 0.005 0.000 1.227 304 I CB 1.028 39.002 38.000 -0.043 0.000 1.368 304 I HN 0.008 nan 8.210 nan 0.000 0.466 305 I N 4.550 125.151 120.570 0.051 0.000 2.676 305 I HA 0.319 4.489 4.170 0.000 0.000 0.309 305 I C 0.049 176.204 176.117 0.063 0.000 0.990 305 I CA -0.802 60.522 61.300 0.040 0.000 1.168 305 I CB 1.489 39.510 38.000 0.034 0.000 1.343 305 I HN 0.554 nan 8.210 nan 0.000 0.482 306 Q N 2.902 122.728 119.800 0.044 0.000 2.257 306 Q HA 0.511 4.851 4.340 0.000 0.000 0.255 306 Q C -1.318 174.723 176.000 0.067 0.000 0.920 306 Q CA -0.353 55.482 55.803 0.055 0.000 0.927 306 Q CB 1.415 30.169 28.738 0.027 0.000 1.229 306 Q HN 0.431 nan 8.270 nan 0.000 0.433 307 V N 3.682 123.663 119.914 0.112 0.000 2.716 307 V HA 0.438 4.558 4.120 0.000 0.000 0.304 307 V C 0.076 176.208 176.094 0.063 0.000 1.053 307 V CA -0.987 61.371 62.300 0.096 0.000 0.984 307 V CB 1.407 33.333 31.823 0.172 0.000 1.021 307 V HN 0.738 nan 8.190 nan 0.000 0.467 308 R N 2.592 123.110 120.500 0.030 0.000 2.435 308 R HA 0.407 4.747 4.340 0.000 0.000 0.325 308 R C 0.897 177.214 176.300 0.028 0.000 1.149 308 R CA 1.146 57.257 56.100 0.018 0.000 0.995 308 R CB -0.837 29.463 30.300 -0.000 0.000 1.008 308 R HN 1.156 nan 8.270 nan 0.000 0.470 309 G N 3.420 112.242 108.800 0.038 0.000 2.596 309 G HA2 -0.393 3.567 3.960 0.000 0.000 0.304 309 G HA3 -0.393 3.567 3.960 0.000 0.000 0.304 309 G C -0.344 174.598 174.900 0.071 0.000 1.189 309 G CA 0.343 45.469 45.100 0.042 0.000 0.986 309 G HN 0.652 nan 8.290 nan 0.000 0.548 310 N N 0.469 119.203 118.700 0.056 0.000 2.456 310 N HA 0.580 5.320 4.740 0.000 0.000 0.288 310 N C -0.400 175.131 175.510 0.035 0.000 1.059 310 N CA -0.490 52.607 53.050 0.078 0.000 0.946 310 N CB 1.482 39.995 38.487 0.043 0.000 1.150 310 N HN 0.708 nan 8.380 nan 0.000 0.479 311 L N 2.909 124.153 121.223 0.036 0.000 2.265 311 L HA 0.443 4.783 4.340 0.000 0.000 0.288 311 L C -0.914 175.863 176.870 -0.156 0.000 1.058 311 L CA -0.412 54.342 54.840 -0.142 0.000 0.809 311 L CB 0.344 42.060 42.059 -0.571 0.000 1.179 311 L HN 0.522 nan 8.230 nan 0.000 0.429 312 D N 3.753 124.066 120.400 -0.145 0.000 2.457 312 D HA 0.696 5.336 4.640 0.000 0.000 0.240 312 D C -0.439 175.793 176.300 -0.112 0.000 1.041 312 D CA -0.385 53.455 54.000 -0.266 0.000 0.861 312 D CB 1.450 42.164 40.800 -0.144 0.000 1.394 312 D HN 0.372 nan 8.370 nan 0.000 0.473 313 F N -1.665 118.316 119.950 0.052 0.000 3.698 313 F HA 0.552 5.079 4.527 -0.000 0.000 0.330 313 F C -0.990 174.952 175.800 0.236 0.000 1.176 313 F CA -1.368 56.705 58.000 0.122 0.000 0.899 313 F CB 0.372 39.385 39.000 0.020 0.000 1.645 313 F HN 0.080 nan 8.300 nan 0.000 0.522 314 V N 2.077 122.570 119.914 0.965 0.000 2.221 314 V HA 0.301 4.421 4.120 0.000 0.000 0.258 314 V C -0.191 176.307 176.094 0.672 0.000 1.179 314 V CA -0.053 62.582 62.300 0.558 0.000 1.022 314 V CB -0.089 31.919 31.823 0.309 0.000 1.228 314 V HN 0.618 nan 8.190 nan 0.000 0.487 315 Q N 5.880 125.866 119.800 0.311 0.000 2.256 315 Q HA 0.472 4.812 4.340 0.000 0.000 0.232 315 Q C -1.843 174.225 176.000 0.112 0.000 0.965 315 Q CA -1.322 54.657 55.803 0.294 0.000 0.908 315 Q CB 1.657 30.356 28.738 -0.065 0.000 1.209 315 Q HN 0.437 nan 8.270 nan 0.000 0.489 316 P HA 0.375 nan 4.420 nan 0.000 0.325 316 P C -2.490 174.808 177.300 -0.002 0.000 1.658 316 P CA -0.675 62.415 63.100 -0.016 0.000 1.429 316 P CB 0.569 32.193 31.700 -0.127 0.000 1.663 317 P HA 0.277 nan 4.420 nan 0.000 0.271 317 P C 0.204 177.501 177.300 -0.005 0.000 1.216 317 P CA 0.323 63.431 63.100 0.013 0.000 0.771 317 P CB 0.476 32.189 31.700 0.021 0.000 0.864 350 E N 1.584 121.765 120.200 -0.032 0.000 2.332 350 E HA -0.209 4.141 4.350 0.000 0.000 0.162 350 E C 0.403 176.969 176.600 -0.057 0.000 1.637 350 E CA 1.300 57.662 56.400 -0.063 0.000 0.654 350 E CB -1.074 28.624 29.700 -0.003 0.000 1.072 350 E HN 0.778 nan 8.360 nan 0.000 0.336 351 E N -1.151 118.998 120.200 -0.085 0.000 2.435 351 E HA -0.036 4.314 4.350 0.000 0.000 0.195 351 E C 1.577 178.114 176.600 -0.105 0.000 1.029 351 E CA 1.083 57.446 56.400 -0.062 0.000 0.865 351 E CB 0.208 29.873 29.700 -0.058 0.000 0.833 351 E HN 0.715 nan 8.360 nan 0.000 0.510 352 T N -1.206 113.222 114.554 -0.210 0.000 3.203 352 T HA 0.016 4.366 4.350 0.000 0.000 0.183 352 T C 1.577 176.133 174.700 -0.240 0.000 0.730 352 T CA -0.054 61.840 62.100 -0.343 0.000 2.473 352 T CB -0.965 67.447 68.868 -0.761 0.000 2.163 352 T HN 0.021 nan 8.240 nan 0.000 0.381 353 F N 1.346 121.246 119.950 -0.084 0.000 2.027 353 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 353 F C 3.222 178.919 175.800 -0.171 0.000 1.129 353 F CA 1.057 58.971 58.000 -0.144 0.000 1.195 353 F CB -1.214 37.694 39.000 -0.152 0.000 0.960 353 F HN 0.350 nan 8.300 nan 0.000 0.485 354 c N -0.259 118.389 118.600 0.082 0.000 2.400 354 c HA -0.140 4.430 4.570 0.000 0.000 0.291 354 c C 1.976 176.137 174.090 0.119 0.000 1.372 354 c CA 1.079 57.461 56.329 0.088 0.000 1.800 354 c CB -1.461 41.121 42.510 0.119 0.000 1.869 354 c HN 0.325 nan 8.230 nan 0.000 0.533 355 S N 0.486 116.218 115.700 0.054 0.000 2.562 355 S HA 0.302 4.772 4.470 0.000 0.000 0.246 355 S C 0.258 174.888 174.600 0.049 0.000 1.056 355 S CA -0.431 57.811 58.200 0.071 0.000 1.042 355 S CB -0.309 62.920 63.200 0.048 0.000 0.822 355 S HN 0.652 nan 8.310 nan 0.000 0.465 356 L N 0.024 121.257 121.223 0.016 0.000 2.467 356 L HA 0.459 4.799 4.340 0.000 0.000 0.270 356 L C 0.305 177.205 176.870 0.049 0.000 1.205 356 L CA -0.766 54.076 54.840 0.003 0.000 0.828 356 L CB 0.447 42.465 42.059 -0.068 0.000 1.101 356 L HN 0.009 nan 8.230 nan 0.000 0.479 357 R N 1.400 121.924 120.500 0.040 0.000 2.491 357 R HA 0.274 4.614 4.340 0.000 0.000 0.283 357 R C 0.216 176.551 176.300 0.057 0.000 1.072 357 R CA -0.335 55.794 56.100 0.048 0.000 1.048 357 R CB 0.739 31.060 30.300 0.036 0.000 0.983 357 R HN 0.726 nan 8.270 nan 0.000 0.450 358 L N 3.286 124.544 121.223 0.058 0.000 2.817 358 L HA 0.231 4.571 4.340 0.000 0.000 0.248 358 L C -0.489 176.392 176.870 0.017 0.000 1.133 358 L CA 0.633 55.504 54.840 0.053 0.000 0.935 358 L CB 0.075 42.174 42.059 0.067 0.000 1.266 358 L HN 0.589 nan 8.230 nan 0.000 0.535 359 K N -1.151 119.258 120.400 0.015 0.000 2.536 359 K HA 0.711 5.031 4.320 0.000 0.000 0.269 359 K C -0.988 175.623 176.600 0.018 0.000 0.965 359 K CA -0.801 55.489 56.287 0.005 0.000 0.860 359 K CB 2.491 34.979 32.500 -0.020 0.000 1.423 359 K HN -0.122 nan 8.250 nan 0.000 0.438 360 E N 1.181 121.395 120.200 0.023 0.000 2.321 360 E HA 0.205 4.555 4.350 0.000 0.000 0.278 360 E C -1.782 174.839 176.600 0.036 0.000 0.902 360 E CA -0.797 55.623 56.400 0.032 0.000 0.758 360 E CB 1.807 31.534 29.700 0.044 0.000 1.213 360 E HN 0.659 nan 8.360 nan 0.000 0.426 361 N N 4.204 122.921 118.700 0.029 0.000 2.420 361 N HA 0.232 4.972 4.740 0.000 0.000 0.249 361 N C 0.326 175.873 175.510 0.062 0.000 1.033 361 N CA -0.291 52.778 53.050 0.031 0.000 0.944 361 N CB 0.612 39.107 38.487 0.013 0.000 1.113 361 N HN 0.569 nan 8.380 nan 0.000 0.502 362 I N 0.635 121.272 120.570 0.112 0.000 3.914 362 I HA 0.499 4.669 4.170 0.000 0.000 0.333 362 I C 1.086 177.286 176.117 0.138 0.000 1.449 362 I CA -0.536 60.835 61.300 0.118 0.000 1.135 362 I CB 0.505 38.589 38.000 0.140 0.000 1.073 362 I HN 0.494 nan 8.210 nan 0.000 0.401 363 G N 2.405 111.292 108.800 0.145 0.000 2.437 363 G HA2 -0.097 3.863 3.960 0.000 0.000 0.212 363 G HA3 -0.097 3.863 3.960 0.000 0.000 0.212 363 G C 0.761 175.723 174.900 0.104 0.000 1.174 363 G CA 0.043 45.239 45.100 0.159 0.000 0.811 363 G HN 0.571 nan 8.290 nan 0.000 0.537 364 N N 1.611 120.352 118.700 0.069 0.000 2.441 364 N HA 0.104 4.844 4.740 0.000 0.000 0.251 364 N C -2.019 173.508 175.510 0.028 0.000 1.242 364 N CA -0.844 52.236 53.050 0.050 0.000 0.898 364 N CB 1.603 40.106 38.487 0.027 0.000 1.100 364 N HN -0.079 nan 8.380 nan 0.000 0.443 365 P HA -0.083 nan 4.420 nan 0.000 0.216 365 P C 1.405 178.630 177.300 -0.125 0.000 1.153 365 P CA 2.630 65.698 63.100 -0.054 0.000 0.848 365 P CB -0.132 31.535 31.700 -0.054 0.000 0.787 366 E N 0.697 120.842 120.200 -0.091 0.000 2.219 366 E HA -0.237 4.113 4.350 0.000 0.000 0.198 366 E C 1.798 178.350 176.600 -0.081 0.000 0.998 366 E CA 1.305 57.648 56.400 -0.096 0.000 0.818 366 E CB -1.320 28.347 29.700 -0.055 0.000 0.741 366 E HN 0.360 nan 8.360 nan 0.000 0.477 367 R N -0.387 120.081 120.500 -0.053 0.000 2.480 367 R HA 0.482 4.822 4.340 0.000 0.000 0.277 367 R C 0.549 176.826 176.300 -0.037 0.000 1.008 367 R CA 0.202 56.282 56.100 -0.033 0.000 1.090 367 R CB 0.416 30.714 30.300 -0.004 0.000 1.234 367 R HN 0.393 nan 8.270 nan 0.000 0.549 368 A N 0.634 123.409 122.820 -0.074 0.000 2.407 368 A HA 0.072 4.392 4.320 0.000 0.000 0.248 368 A C -0.058 177.504 177.584 -0.036 0.000 1.082 368 A CA -0.154 51.844 52.037 -0.064 0.000 0.785 368 A CB 0.388 19.320 19.000 -0.112 0.000 1.020 368 A HN 0.178 nan 8.150 nan 0.000 0.489 369 D N 0.087 120.476 120.400 -0.018 0.000 2.380 369 D HA 0.237 4.877 4.640 0.000 0.000 0.212 369 D C -0.154 176.145 176.300 -0.001 0.000 1.021 369 D CA 0.692 54.686 54.000 -0.010 0.000 0.884 369 D CB 0.259 41.053 40.800 -0.010 0.000 1.001 369 D HN 0.507 nan 8.370 nan 0.000 0.506 370 I N 0.359 120.928 120.570 -0.001 0.000 2.533 370 I HA 0.434 4.604 4.170 0.000 0.000 0.290 370 I C -1.479 174.680 176.117 0.069 0.000 1.056 370 I CA -1.087 60.212 61.300 -0.001 0.000 1.057 370 I CB 2.337 40.298 38.000 -0.065 0.000 1.240 370 I HN -0.213 nan 8.210 nan 0.000 0.423 371 F N 5.032 124.902 119.950 -0.134 0.000 2.672 371 F HA 0.596 5.123 4.527 0.000 0.000 0.311 371 F C -1.409 174.324 175.800 -0.111 0.000 1.113 371 F CA -0.330 57.582 58.000 -0.147 0.000 0.996 371 F CB 1.881 40.820 39.000 -0.102 0.000 1.286 371 F HN 0.311 nan 8.300 nan 0.000 0.441 372 S N 6.785 121.821 115.700 -1.106 0.000 2.706 372 S HA 0.427 4.897 4.470 0.000 0.000 0.270 372 S C -2.278 171.791 174.600 -0.884 0.000 1.163 372 S CA -1.106 56.539 58.200 -0.925 0.000 1.042 372 S CB 1.658 64.606 63.200 -0.419 0.000 1.079 372 S HN 0.473 nan 8.310 nan 0.000 0.474 373 P HA -0.193 nan 4.420 nan 0.000 0.229 373 P C 0.630 177.925 177.300 -0.009 0.000 1.147 373 P CA 1.501 64.438 63.100 -0.272 0.000 0.949 373 P CB 0.165 31.766 31.700 -0.166 0.000 0.786 374 R N -2.450 118.028 120.500 -0.037 0.000 2.609 374 R HA 0.462 4.802 4.340 0.000 0.000 0.326 374 R C 0.966 177.319 176.300 0.088 0.000 1.090 374 R CA 0.259 56.392 56.100 0.056 0.000 1.072 374 R CB -0.103 30.199 30.300 0.004 0.000 1.330 374 R HN 0.209 nan 8.270 nan 0.000 0.572 375 A N -0.899 121.936 122.820 0.024 0.000 1.948 375 A HA 0.659 4.979 4.320 0.000 0.000 0.197 375 A C 0.663 178.004 177.584 -0.405 0.000 1.911 375 A CA 0.706 52.684 52.037 -0.098 0.000 1.011 375 A CB 0.587 19.482 19.000 -0.175 0.000 1.119 375 A HN 0.327 nan 8.150 nan 0.000 0.621 376 G N -0.775 107.576 108.800 -0.750 0.000 2.324 376 G HA2 0.493 4.453 3.960 0.000 0.000 0.293 376 G HA3 0.493 4.453 3.960 0.000 0.000 0.293 376 G C -1.616 172.839 174.900 -0.743 0.000 1.297 376 G CA -0.320 44.021 45.100 -1.265 0.000 0.853 376 G HN 0.979 nan 8.290 nan 0.000 0.535 377 R N -0.613 119.540 120.500 -0.578 0.000 2.574 377 R HA 0.783 5.123 4.340 0.000 0.000 0.288 377 R C -1.335 174.841 176.300 -0.206 0.000 1.004 377 R CA -0.952 55.046 56.100 -0.169 0.000 0.895 377 R CB 1.991 32.307 30.300 0.026 0.000 1.191 377 R HN 0.450 nan 8.270 nan 0.000 0.444 378 I N 1.828 122.307 120.570 -0.152 0.000 2.474 378 I HA 0.319 4.489 4.170 0.000 0.000 0.294 378 I C -0.457 175.629 176.117 -0.052 0.000 1.005 378 I CA -0.929 60.307 61.300 -0.106 0.000 1.113 378 I CB 2.487 40.408 38.000 -0.132 0.000 1.289 378 I HN 0.674 nan 8.210 nan 0.000 0.436 379 S N 3.185 118.864 115.700 -0.035 0.000 2.502 379 S HA 0.524 4.994 4.470 0.000 0.000 0.304 379 S C -0.341 174.261 174.600 0.004 0.000 1.097 379 S CA -0.522 57.671 58.200 -0.011 0.000 1.045 379 S CB 2.042 65.242 63.200 0.001 0.000 1.019 379 S HN 0.543 nan 8.310 nan 0.000 0.481 380 T N 3.645 118.207 114.554 0.014 0.000 2.925 380 T HA 0.594 4.944 4.350 0.000 0.000 0.285 380 T C -1.228 173.492 174.700 0.033 0.000 1.021 380 T CA -0.537 61.577 62.100 0.023 0.000 1.042 380 T CB 0.793 69.676 68.868 0.025 0.000 1.037 380 T HN 0.383 nan 8.240 nan 0.000 0.481 381 L N 4.388 125.630 121.223 0.032 0.000 2.491 381 L HA 0.537 4.877 4.340 0.000 0.000 0.267 381 L C -1.256 175.631 176.870 0.027 0.000 0.971 381 L CA -0.464 54.402 54.840 0.043 0.000 0.857 381 L CB 0.951 43.050 42.059 0.068 0.000 1.226 381 L HN 0.984 nan 8.230 nan 0.000 0.408 382 N N 0.851 119.574 118.700 0.039 0.000 3.522 382 N HA 0.323 5.063 4.740 0.000 0.000 0.328 382 N C 0.344 175.851 175.510 -0.005 0.000 1.623 382 N CA -0.370 52.691 53.050 0.019 0.000 0.812 382 N CB 0.367 38.880 38.487 0.045 0.000 2.008 382 N HN 0.115 nan 8.380 nan 0.000 0.601 383 S N -1.090 114.566 115.700 -0.073 0.000 2.402 383 S HA -0.184 4.286 4.470 0.000 0.000 0.233 383 S C 0.999 175.476 174.600 -0.206 0.000 1.030 383 S CA 1.102 59.205 58.200 -0.162 0.000 1.003 383 S CB -0.808 62.238 63.200 -0.257 0.000 0.813 383 S HN 0.461 nan 8.310 nan 0.000 0.477 384 H N 0.807 119.881 119.070 0.007 0.000 2.556 384 H HA 0.192 4.748 4.556 0.000 0.000 0.268 384 H C 1.182 176.514 175.328 0.006 0.000 0.996 384 H CA 0.573 56.623 56.048 0.003 0.000 1.157 384 H CB 0.051 29.809 29.762 -0.006 0.000 1.355 384 H HN 0.424 nan 8.280 nan 0.000 0.597 385 N N 0.013 118.761 118.700 0.080 0.000 2.612 385 N HA 0.018 4.758 4.740 0.000 0.000 0.224 385 N C 0.075 175.607 175.510 0.037 0.000 1.051 385 N CA -0.017 53.069 53.050 0.060 0.000 0.889 385 N CB 0.991 39.514 38.487 0.060 0.000 1.449 385 N HN 0.085 nan 8.380 nan 0.000 0.442 386 L N 2.500 123.738 121.223 0.026 0.000 2.372 386 L HA 0.457 4.797 4.340 0.000 0.000 0.274 386 L C -2.142 174.737 176.870 0.015 0.000 0.988 386 L CA -1.708 53.146 54.840 0.025 0.000 0.833 386 L CB 2.310 44.388 42.059 0.033 0.000 1.236 386 L HN -0.177 nan 8.230 nan 0.000 0.410 387 P HA -0.168 nan 4.420 nan 0.000 0.216 387 P C 1.532 178.859 177.300 0.046 0.000 1.153 387 P CA 1.424 64.536 63.100 0.020 0.000 0.858 387 P CB 0.077 31.791 31.700 0.023 0.000 0.789 388 I N -1.631 118.974 120.570 0.059 0.000 2.423 388 I HA -0.190 3.981 4.170 0.000 0.000 0.254 388 I C 2.196 178.364 176.117 0.085 0.000 1.151 388 I CA 1.389 62.751 61.300 0.103 0.000 1.421 388 I CB -2.089 35.964 38.000 0.088 0.000 1.079 388 I HN 0.027 nan 8.210 nan 0.000 0.431 389 L N 0.352 121.598 121.223 0.038 0.000 2.131 389 L HA -0.186 4.154 4.340 0.000 0.000 0.210 389 L C 2.847 179.721 176.870 0.006 0.000 1.092 389 L CA 1.183 56.026 54.840 0.006 0.000 0.759 389 L CB -0.650 41.402 42.059 -0.012 0.000 0.903 389 L HN 0.253 nan 8.230 nan 0.000 0.435 390 R N 0.627 121.143 120.500 0.027 0.000 2.082 390 R HA -0.216 4.124 4.340 0.000 0.000 0.234 390 R C 1.029 177.392 176.300 0.104 0.000 1.136 390 R CA 1.514 57.636 56.100 0.037 0.000 0.935 390 R CB -0.247 30.073 30.300 0.033 0.000 0.842 390 R HN 0.195 nan 8.270 nan 0.000 0.430 391 F N 1.403 121.367 119.950 0.023 0.000 2.567 391 F HA 0.275 4.802 4.527 0.000 0.000 0.352 391 F C -0.368 175.517 175.800 0.141 0.000 1.229 391 F CA -0.257 57.786 58.000 0.071 0.000 1.228 391 F CB 0.481 39.488 39.000 0.012 0.000 1.568 391 F HN 0.146 nan 8.300 nan 0.000 0.634 392 L N 2.950 124.075 121.223 -0.162 0.000 2.195 392 L HA -0.007 4.333 4.340 0.000 0.000 0.517 392 L C 0.327 177.173 176.870 -0.039 0.000 0.769 392 L CA 0.083 54.847 54.840 -0.126 0.000 2.004 392 L CB -0.629 41.355 42.059 -0.125 0.000 1.398 392 L HN 0.374 nan 8.230 nan 0.000 0.417 393 R N 0.300 120.774 120.500 -0.043 0.000 3.034 393 R HA -0.122 4.218 4.340 0.000 0.000 0.237 393 R C -0.781 175.469 176.300 -0.084 0.000 0.861 393 R CA 0.582 56.655 56.100 -0.044 0.000 0.588 393 R CB -2.154 28.126 30.300 -0.032 0.000 1.035 393 R HN 0.207 nan 8.270 nan 0.000 0.488 394 L N -0.534 120.622 121.223 -0.111 0.000 2.455 394 L HA 0.549 4.889 4.340 0.000 0.000 0.264 394 L C -0.128 176.629 176.870 -0.188 0.000 0.968 394 L CA -0.333 54.376 54.840 -0.219 0.000 0.827 394 L CB 2.390 44.341 42.059 -0.179 0.000 1.317 394 L HN 0.412 nan 8.230 nan 0.000 0.407 395 S N 1.457 116.999 115.700 -0.263 0.000 2.627 395 S HA 1.049 5.519 4.470 0.000 0.000 0.283 395 S C -0.750 173.711 174.600 -0.232 0.000 1.127 395 S CA -0.281 57.818 58.200 -0.167 0.000 0.863 395 S CB 2.168 65.306 63.200 -0.102 0.000 1.121 395 S HN 0.917 nan 8.310 nan 0.000 0.479 396 A N 0.194 122.936 122.820 -0.130 0.000 2.504 396 A HA 0.948 5.268 4.320 0.000 0.000 0.285 396 A C -1.120 176.386 177.584 -0.129 0.000 1.261 396 A CA -0.713 51.217 52.037 -0.179 0.000 0.741 396 A CB 1.593 20.577 19.000 -0.027 0.000 1.327 396 A HN 1.014 nan 8.150 nan 0.000 0.441 397 E N -0.751 119.320 120.200 -0.216 0.000 2.363 397 E HA 0.542 4.892 4.350 0.000 0.000 0.281 397 E C -1.633 174.866 176.600 -0.169 0.000 0.953 397 E CA -0.682 55.660 56.400 -0.097 0.000 0.778 397 E CB 1.739 31.447 29.700 0.014 0.000 1.220 397 E HN 0.630 nan 8.360 nan 0.000 0.431 398 R N 2.582 123.005 120.500 -0.129 0.000 2.473 398 R HA 0.625 4.965 4.340 0.000 0.000 0.303 398 R C -1.284 174.796 176.300 -0.366 0.000 1.002 398 R CA -0.218 55.719 56.100 -0.272 0.000 0.884 398 R CB 1.333 31.613 30.300 -0.034 0.000 1.173 398 R HN 0.491 nan 8.270 nan 0.000 0.464 399 G N 2.370 110.641 108.800 -0.882 0.000 2.568 399 G HA2 0.645 4.605 3.960 0.000 0.000 0.313 399 G HA3 0.645 4.605 3.960 0.000 0.000 0.313 399 G C -1.644 173.121 174.900 -0.226 0.000 1.227 399 G CA -0.770 44.044 45.100 -0.476 0.000 0.979 399 G HN 0.491 nan 8.290 nan 0.000 0.486 400 F N 0.776 120.657 119.950 -0.114 0.000 2.831 400 F HA 0.490 5.017 4.527 -0.000 0.000 0.346 400 F C -1.590 174.130 175.800 -0.134 0.000 1.224 400 F CA -1.120 56.874 58.000 -0.011 0.000 1.048 400 F CB 1.266 40.255 39.000 -0.019 0.000 1.339 400 F HN 0.278 nan 8.300 nan 0.000 0.514 401 F N 5.466 125.716 119.950 0.500 0.000 2.410 401 F HA 0.409 4.936 4.527 -0.000 0.000 0.349 401 F C -0.315 175.667 175.800 0.303 0.000 1.117 401 F CA -0.528 57.597 58.000 0.208 0.000 1.104 401 F CB 0.682 39.898 39.000 0.359 0.000 1.122 401 F HN 0.274 nan 8.300 nan 0.000 0.483 402 Y N 0.904 121.323 120.300 0.198 0.000 2.260 402 Y HA 0.353 4.903 4.550 -0.000 0.000 0.339 402 Y C 0.615 176.628 175.900 0.188 0.000 1.317 402 Y CA -1.656 56.506 58.100 0.105 0.000 1.514 402 Y CB 0.199 38.623 38.460 -0.059 0.000 1.382 402 Y HN 0.375 nan 8.280 nan 0.000 0.581 403 R N 1.826 122.517 120.500 0.319 0.000 3.752 403 R HA -0.206 4.134 4.340 0.000 0.000 0.227 403 R C -0.207 176.209 176.300 0.193 0.000 0.592 403 R CA 0.721 56.947 56.100 0.210 0.000 0.981 403 R CB -1.716 28.662 30.300 0.130 0.000 0.973 403 R HN 0.707 nan 8.270 nan 0.000 0.330 404 N N -0.764 118.043 118.700 0.178 0.000 2.726 404 N HA -0.234 4.506 4.740 0.000 0.000 0.287 404 N C 0.106 175.716 175.510 0.167 0.000 1.052 404 N CA 1.066 54.201 53.050 0.141 0.000 0.805 404 N CB -0.841 37.696 38.487 0.083 0.000 0.944 404 N HN 0.766 nan 8.380 nan 0.000 0.574 405 G N -0.492 108.462 108.800 0.258 0.000 2.601 405 G HA2 0.813 4.773 3.960 0.000 0.000 0.317 405 G HA3 0.813 4.773 3.960 0.000 0.000 0.317 405 G C -0.525 174.570 174.900 0.325 0.000 1.246 405 G CA -1.081 44.206 45.100 0.311 0.000 1.012 405 G HN 0.400 nan 8.290 nan 0.000 0.494 406 I N -0.112 120.675 120.570 0.362 0.000 2.499 406 I HA 0.148 4.318 4.170 0.000 0.000 0.288 406 I C -1.390 174.971 176.117 0.406 0.000 1.048 406 I CA -0.771 60.677 61.300 0.247 0.000 1.062 406 I CB 2.411 40.502 38.000 0.151 0.000 1.238 406 I HN 0.403 nan 8.210 nan 0.000 0.426 407 Y N 6.672 126.927 120.300 -0.075 0.000 2.613 407 Y HA 0.160 4.710 4.550 -0.000 0.000 0.354 407 Y C 0.974 176.937 175.900 0.105 0.000 1.063 407 Y CA -0.297 57.812 58.100 0.015 0.000 1.384 407 Y CB 0.250 38.476 38.460 -0.391 0.000 1.199 407 Y HN 0.613 nan 8.280 nan 0.000 0.517 408 S N 7.998 123.952 115.700 0.423 0.000 2.817 408 S HA -0.053 4.417 4.470 0.000 0.000 0.333 408 S C -2.463 172.350 174.600 0.354 0.000 1.227 408 S CA -0.918 57.460 58.200 0.297 0.000 1.027 408 S CB 0.053 63.383 63.200 0.216 0.000 0.732 408 S HN 0.521 nan 8.310 nan 0.000 0.499 409 P HA 0.140 nan 4.420 nan 0.000 0.260 409 P C -0.445 177.038 177.300 0.306 0.000 1.185 409 P CA 0.505 63.732 63.100 0.211 0.000 0.763 409 P CB 0.142 31.921 31.700 0.131 0.000 0.776 410 H N 1.469 120.600 119.070 0.100 0.000 2.942 410 H HA 0.652 5.208 4.556 -0.000 0.000 0.316 410 H C -1.599 173.843 175.328 0.189 0.000 1.323 410 H CA -1.087 55.035 56.048 0.123 0.000 1.144 410 H CB 0.956 30.738 29.762 0.032 0.000 1.866 410 H HN 0.543 nan 8.280 nan 0.000 0.545 411 W N 1.058 122.319 121.300 -0.065 0.000 2.957 411 W HA 0.489 5.149 4.660 0.000 0.000 0.336 411 W C -1.491 174.976 176.519 -0.086 0.000 1.087 411 W CA -0.873 56.374 57.345 -0.164 0.000 1.235 411 W CB 0.908 30.289 29.460 -0.132 0.000 1.399 411 W HN 0.354 nan 8.180 nan 0.000 0.480 412 N N 2.734 121.415 118.700 -0.031 0.000 2.454 412 N HA -0.016 4.724 4.740 0.000 0.000 0.260 412 N C 0.862 176.261 175.510 -0.185 0.000 1.218 412 N CA 0.317 53.286 53.050 -0.134 0.000 0.904 412 N CB 2.025 40.453 38.487 -0.097 0.000 1.065 412 N HN 0.547 nan 8.380 nan 0.000 0.462 413 V N 2.996 122.634 119.914 -0.460 0.000 2.341 413 V HA -0.121 3.999 4.120 0.000 0.000 0.240 413 V C 1.441 177.324 176.094 -0.352 0.000 1.035 413 V CA 1.567 63.584 62.300 -0.471 0.000 1.033 413 V CB -0.356 30.876 31.823 -0.987 0.000 0.678 413 V HN 0.808 nan 8.190 nan 0.000 0.464 414 N N 0.062 118.477 118.700 -0.475 0.000 2.235 414 N HA 0.550 5.290 4.740 0.000 0.000 0.231 414 N C -0.169 175.191 175.510 -0.250 0.000 1.177 414 N CA 0.440 53.315 53.050 -0.292 0.000 0.874 414 N CB 0.973 39.315 38.487 -0.242 0.000 1.097 414 N HN 0.455 nan 8.380 nan 0.000 0.518 415 A N 0.235 122.891 122.820 -0.272 0.000 2.599 415 A HA 0.417 4.737 4.320 0.000 0.000 0.290 415 A C -1.639 175.786 177.584 -0.265 0.000 1.101 415 A CA -0.735 51.139 52.037 -0.271 0.000 0.674 415 A CB 0.971 19.839 19.000 -0.219 0.000 1.277 415 A HN 0.254 nan 8.150 nan 0.000 0.419 416 H N 0.261 119.247 119.070 -0.141 0.000 2.482 416 H HA 0.626 5.182 4.556 -0.000 0.000 0.344 416 H C -0.420 174.800 175.328 -0.180 0.000 1.151 416 H CA 0.182 56.145 56.048 -0.142 0.000 1.300 416 H CB 1.852 31.542 29.762 -0.119 0.000 1.494 416 H HN 0.508 nan 8.280 nan 0.000 0.542 417 S N 2.232 117.898 115.700 -0.055 0.000 2.733 417 S HA 0.321 4.791 4.470 0.000 0.000 0.307 417 S C -0.826 173.630 174.600 -0.240 0.000 1.127 417 S CA -0.693 57.415 58.200 -0.154 0.000 1.097 417 S CB 0.005 63.108 63.200 -0.161 0.000 1.003 417 S HN 0.307 nan 8.310 nan 0.000 0.477 418 V N 6.109 125.894 119.914 -0.215 0.000 2.407 418 V HA 0.500 4.620 4.120 0.000 0.000 0.278 418 V C -0.119 175.763 176.094 -0.354 0.000 1.037 418 V CA -0.426 61.683 62.300 -0.318 0.000 0.900 418 V CB 1.505 33.182 31.823 -0.244 0.000 0.983 418 V HN 0.710 nan 8.190 nan 0.000 0.459 419 V N 5.203 124.769 119.914 -0.579 0.000 2.581 419 V HA 0.457 4.577 4.120 0.000 0.000 0.303 419 V C -0.991 174.978 176.094 -0.208 0.000 1.041 419 V CA -0.925 61.081 62.300 -0.490 0.000 0.907 419 V CB 1.787 33.039 31.823 -0.953 0.000 0.994 419 V HN 0.754 nan 8.190 nan 0.000 0.442 420 Y N 3.051 123.304 120.300 -0.078 0.000 2.326 420 Y HA 0.588 5.138 4.550 0.000 0.000 0.331 420 Y C -0.272 175.692 175.900 0.106 0.000 0.962 420 Y CA -0.906 57.214 58.100 0.033 0.000 1.167 420 Y CB 1.755 40.272 38.460 0.095 0.000 1.148 420 Y HN 0.415 nan 8.280 nan 0.000 0.463 421 V N 9.061 128.730 119.914 -0.408 0.000 2.377 421 V HA -0.044 4.076 4.120 0.000 0.000 0.254 421 V C 1.406 177.204 176.094 -0.494 0.000 1.060 421 V CA 0.674 62.811 62.300 -0.272 0.000 1.068 421 V CB -0.531 31.313 31.823 0.036 0.000 1.113 421 V HN 0.912 nan 8.190 nan 0.000 0.484 422 I N 3.285 123.682 120.570 -0.288 0.000 2.394 422 I HA -0.009 4.161 4.170 0.000 0.000 0.251 422 I C 1.260 177.342 176.117 -0.059 0.000 1.136 422 I CA 1.104 62.346 61.300 -0.098 0.000 1.425 422 I CB -0.084 37.901 38.000 -0.025 0.000 1.079 422 I HN 0.540 nan 8.210 nan 0.000 0.425 423 R N -0.533 119.924 120.500 -0.073 0.000 2.858 423 R HA 0.431 4.771 4.340 0.000 0.000 0.252 423 R C -1.057 175.297 176.300 0.089 0.000 1.063 423 R CA 0.117 56.217 56.100 -0.000 0.000 0.955 423 R CB 1.476 31.755 30.300 -0.035 0.000 1.259 423 R HN 0.251 nan 8.270 nan 0.000 0.477 424 G N 2.303 111.192 108.800 0.150 0.000 2.699 424 G HA2 -0.188 3.772 3.960 0.000 0.000 0.686 424 G HA3 -0.188 3.772 3.960 0.000 0.000 0.686 424 G C -1.209 173.863 174.900 0.287 0.000 1.301 424 G CA -0.748 44.497 45.100 0.242 0.000 0.816 424 G HN 0.557 nan 8.290 nan 0.000 0.595 425 N N -0.087 118.722 118.700 0.182 0.000 2.447 425 N HA 0.788 5.528 4.740 0.000 0.000 0.271 425 N C 0.168 175.564 175.510 -0.190 0.000 1.226 425 N CA 0.436 53.506 53.050 0.033 0.000 0.980 425 N CB 1.761 40.247 38.487 -0.001 0.000 1.206 425 N HN 1.996 nan 8.380 nan 0.000 0.558 426 A N 0.531 123.113 122.820 -0.397 0.000 2.483 426 A HA 0.166 4.486 4.320 0.000 0.000 0.315 426 A C -0.716 176.562 177.584 -0.510 0.000 1.027 426 A CA -0.715 50.891 52.037 -0.718 0.000 0.996 426 A CB 0.572 18.383 19.000 -1.982 0.000 1.288 426 A HN 0.642 nan 8.150 nan 0.000 0.371 427 R N 1.893 122.181 120.500 -0.354 0.000 2.389 427 R HA 0.573 4.913 4.340 0.000 0.000 0.295 427 R C -0.985 175.118 176.300 -0.328 0.000 1.075 427 R CA 0.089 56.024 56.100 -0.276 0.000 1.005 427 R CB 0.593 30.785 30.300 -0.180 0.000 0.987 427 R HN 0.561 nan 8.270 nan 0.000 0.452 428 V N 4.552 124.262 119.914 -0.341 0.000 2.709 428 V HA 0.326 4.446 4.120 0.000 0.000 0.308 428 V C -0.739 175.199 176.094 -0.259 0.000 1.062 428 V CA -0.852 61.234 62.300 -0.356 0.000 0.901 428 V CB 2.030 33.499 31.823 -0.590 0.000 1.003 428 V HN 0.801 nan 8.190 nan 0.000 0.425 429 Q N 2.467 122.153 119.800 -0.190 0.000 2.304 429 Q HA 0.716 5.056 4.340 0.000 0.000 0.270 429 Q C -1.576 174.365 176.000 -0.098 0.000 1.035 429 Q CA -0.638 55.087 55.803 -0.129 0.000 0.781 429 Q CB 3.038 31.718 28.738 -0.096 0.000 1.261 429 Q HN 0.575 nan 8.270 nan 0.000 0.444 430 V N 2.805 122.680 119.914 -0.064 0.000 2.448 430 V HA 0.571 4.691 4.120 0.000 0.000 0.295 430 V C -0.248 175.860 176.094 0.023 0.000 1.025 430 V CA -0.781 61.510 62.300 -0.015 0.000 0.859 430 V CB 1.662 33.489 31.823 0.007 0.000 0.988 430 V HN 0.607 nan 8.190 nan 0.000 0.431 431 V N 2.420 122.355 119.914 0.035 0.000 2.769 431 V HA 0.829 4.949 4.120 0.000 0.000 0.312 431 V C -0.450 175.635 176.094 -0.014 0.000 1.061 431 V CA -0.685 61.621 62.300 0.011 0.000 0.931 431 V CB 1.997 33.793 31.823 -0.045 0.000 1.010 431 V HN 0.927 nan 8.190 nan 0.000 0.433 432 N N 1.759 120.403 118.700 -0.094 0.000 2.725 432 N HA 0.326 5.066 4.740 0.000 0.000 0.312 432 N C 1.013 176.340 175.510 -0.305 0.000 1.295 432 N CA -0.190 52.639 53.050 -0.368 0.000 0.914 432 N CB 0.150 38.523 38.487 -0.190 0.000 1.177 432 N HN 0.803 nan 8.380 nan 0.000 0.601 433 E N -0.555 119.449 120.200 -0.328 0.000 2.187 433 E HA -0.289 4.061 4.350 0.000 0.000 0.199 433 E C -0.298 176.207 176.600 -0.159 0.000 1.004 433 E CA 1.425 57.686 56.400 -0.232 0.000 0.813 433 E CB -0.645 28.945 29.700 -0.184 0.000 0.736 433 E HN 0.545 nan 8.360 nan 0.000 0.468 434 N N 0.756 119.382 118.700 -0.124 0.000 2.378 434 N HA 0.120 4.860 4.740 0.000 0.000 0.243 434 N C 0.779 176.243 175.510 -0.076 0.000 1.137 434 N CA 0.662 53.661 53.050 -0.086 0.000 0.862 434 N CB 0.790 39.240 38.487 -0.061 0.000 1.116 434 N HN 0.439 nan 8.380 nan 0.000 0.499 435 G N 0.750 109.494 108.800 -0.094 0.000 2.216 435 G HA2 -0.280 3.680 3.960 0.000 0.000 0.269 435 G HA3 -0.280 3.680 3.960 0.000 0.000 0.269 435 G C -0.140 174.728 174.900 -0.054 0.000 0.981 435 G CA 0.478 45.533 45.100 -0.075 0.000 0.658 435 G HN 0.335 nan 8.290 nan 0.000 0.539 436 D N 0.587 120.959 120.400 -0.048 0.000 2.304 436 D HA 0.505 5.145 4.640 0.000 0.000 0.250 436 D C 0.676 176.964 176.300 -0.020 0.000 1.107 436 D CA 0.608 54.590 54.000 -0.030 0.000 0.885 436 D CB 1.321 42.108 40.800 -0.022 0.000 1.192 436 D HN 0.455 nan 8.370 nan 0.000 0.436 437 A N 3.233 126.041 122.820 -0.020 0.000 2.915 437 A HA 0.079 4.399 4.320 0.000 0.000 0.292 437 A C 1.558 179.138 177.584 -0.006 0.000 1.632 437 A CA -0.346 51.681 52.037 -0.017 0.000 1.337 437 A CB -0.880 18.101 19.000 -0.032 0.000 1.111 437 A HN 0.763 nan 8.150 nan 0.000 0.569 438 I N 1.112 121.694 120.570 0.019 0.000 2.597 438 I HA -0.143 4.027 4.170 0.000 0.000 0.262 438 I C 0.026 176.147 176.117 0.007 0.000 1.194 438 I CA 1.272 62.590 61.300 0.029 0.000 1.437 438 I CB 0.077 38.123 38.000 0.078 0.000 1.096 438 I HN 0.510 nan 8.210 nan 0.000 0.451 439 L N 0.646 121.862 121.223 -0.013 0.000 2.639 439 L HA 0.445 4.785 4.340 0.000 0.000 0.264 439 L C -1.701 175.122 176.870 -0.079 0.000 0.948 439 L CA -0.354 54.461 54.840 -0.043 0.000 0.912 439 L CB 1.512 43.544 42.059 -0.044 0.000 1.294 439 L HN -0.041 nan 8.230 nan 0.000 0.412 440 D N 3.927 124.277 120.400 -0.084 0.000 2.517 440 D HA 0.329 4.969 4.640 0.000 0.000 0.263 440 D C -0.913 175.323 176.300 -0.108 0.000 1.233 440 D CA 0.079 54.019 54.000 -0.100 0.000 0.849 440 D CB 0.703 41.461 40.800 -0.071 0.000 1.261 440 D HN 0.748 nan 8.370 nan 0.000 0.516 441 Q N -0.032 119.678 119.800 -0.149 0.000 2.882 441 Q HA 0.496 4.836 4.340 0.000 0.000 0.315 441 Q C -1.026 174.863 176.000 -0.185 0.000 1.004 441 Q CA -0.976 54.745 55.803 -0.137 0.000 0.777 441 Q CB 1.526 30.197 28.738 -0.112 0.000 1.506 441 Q HN 0.058 nan 8.270 nan 0.000 0.489 442 E N 1.576 121.685 120.200 -0.152 0.000 2.073 442 E HA 0.325 4.675 4.350 0.000 0.000 0.269 442 E C -0.532 175.973 176.600 -0.159 0.000 0.917 442 E CA -0.708 55.588 56.400 -0.173 0.000 0.757 442 E CB 1.581 31.211 29.700 -0.117 0.000 1.111 442 E HN 0.499 nan 8.360 nan 0.000 0.410 443 V N 1.810 121.584 119.914 -0.233 0.000 2.715 443 V HA 0.311 4.431 4.120 0.000 0.000 0.299 443 V C -0.185 175.903 176.094 -0.010 0.000 1.054 443 V CA -0.373 61.845 62.300 -0.137 0.000 1.077 443 V CB 1.243 32.927 31.823 -0.231 0.000 0.972 443 V HN 0.706 nan 8.190 nan 0.000 0.484 444 Q N 1.845 121.681 119.800 0.061 0.000 2.399 444 Q HA 0.376 4.716 4.340 0.000 0.000 0.276 444 Q C -0.371 175.691 176.000 0.104 0.000 1.098 444 Q CA -0.830 55.026 55.803 0.089 0.000 0.827 444 Q CB 1.958 30.734 28.738 0.062 0.000 1.386 444 Q HN 0.954 nan 8.270 nan 0.000 0.443 445 Q N 0.365 120.220 119.800 0.092 0.000 2.310 445 Q HA 0.031 4.371 4.340 0.000 0.000 0.315 445 Q C 0.513 176.530 176.000 0.029 0.000 1.081 445 Q CA 1.611 57.435 55.803 0.035 0.000 0.981 445 Q CB -0.086 28.684 28.738 0.053 0.000 1.184 445 Q HN 0.857 nan 8.270 nan 0.000 0.389 446 G N 2.303 111.057 108.800 -0.076 0.000 2.268 446 G HA2 -0.304 3.656 3.960 0.000 0.000 0.240 446 G HA3 -0.304 3.656 3.960 0.000 0.000 0.240 446 G C -0.008 175.039 174.900 0.245 0.000 1.010 446 G CA 0.362 45.528 45.100 0.110 0.000 0.618 446 G HN 0.665 nan 8.290 nan 0.000 0.516 447 Q N 0.062 119.951 119.800 0.148 0.000 2.382 447 Q HA 0.656 4.996 4.340 0.000 0.000 0.229 447 Q C -0.370 175.774 176.000 0.239 0.000 1.006 447 Q CA -0.197 55.775 55.803 0.282 0.000 0.916 447 Q CB 1.464 30.334 28.738 0.220 0.000 1.235 447 Q HN 0.303 nan 8.270 nan 0.000 0.512 448 L N 3.028 124.401 121.223 0.249 0.000 2.409 448 L HA 0.556 4.896 4.340 0.000 0.000 0.272 448 L C -1.657 175.253 176.870 0.065 0.000 0.980 448 L CA -0.465 54.368 54.840 -0.013 0.000 0.826 448 L CB 1.132 42.827 42.059 -0.608 0.000 1.268 448 L HN 0.725 nan 8.230 nan 0.000 0.407 449 F N 4.362 124.247 119.950 -0.107 0.000 2.629 449 F HA 0.790 5.317 4.527 0.000 0.000 0.316 449 F C -1.380 174.323 175.800 -0.162 0.000 1.081 449 F CA -1.134 56.804 58.000 -0.103 0.000 0.954 449 F CB 1.492 40.461 39.000 -0.053 0.000 1.337 449 F HN 0.254 nan 8.300 nan 0.000 0.474 450 I N 2.646 123.175 120.570 -0.068 0.000 2.465 450 I HA 0.439 4.609 4.170 0.000 0.000 0.291 450 I C -1.182 174.879 176.117 -0.093 0.000 1.014 450 I CA -1.243 59.925 61.300 -0.220 0.000 1.093 450 I CB 2.234 40.081 38.000 -0.255 0.000 1.267 450 I HN 0.498 nan 8.210 nan 0.000 0.431 451 V N 7.761 127.576 119.914 -0.166 0.000 2.275 451 V HA 0.272 4.392 4.120 0.000 0.000 0.272 451 V C -2.247 173.771 176.094 -0.127 0.000 1.028 451 V CA -1.799 60.433 62.300 -0.114 0.000 0.810 451 V CB 0.714 32.475 31.823 -0.104 0.000 1.043 451 V HN 0.543 nan 8.190 nan 0.000 0.453 452 P HA -0.009 nan 4.420 nan 0.000 0.266 452 P C 0.009 177.333 177.300 0.039 0.000 1.193 452 P CA 0.088 63.108 63.100 -0.133 0.000 0.770 452 P CB 0.447 31.710 31.700 -0.728 0.000 0.836 453 Q N 3.075 122.938 119.800 0.106 0.000 2.333 453 Q HA -0.139 4.201 4.340 0.000 0.000 0.299 453 Q C 0.417 176.508 176.000 0.153 0.000 1.067 453 Q CA 0.857 56.627 55.803 -0.055 0.000 0.943 453 Q CB -0.465 28.065 28.738 -0.347 0.000 1.233 453 Q HN 0.487 nan 8.270 nan 0.000 0.401 454 N N 0.494 119.284 118.700 0.150 0.000 2.961 454 N HA -0.242 4.498 4.740 0.000 0.000 0.223 454 N C -0.673 174.900 175.510 0.105 0.000 0.866 454 N CA 0.721 53.889 53.050 0.195 0.000 1.030 454 N CB -0.896 37.613 38.487 0.037 0.000 1.037 454 N HN 0.686 nan 8.380 nan 0.000 0.608 455 H N 0.230 119.297 119.070 -0.005 0.000 2.679 455 H HA 0.281 4.837 4.556 0.000 0.000 0.369 455 H C 1.027 176.334 175.328 -0.036 0.000 1.178 455 H CA 0.626 56.647 56.048 -0.045 0.000 1.419 455 H CB 0.638 30.379 29.762 -0.035 0.000 1.458 455 H HN 0.204 nan 8.280 nan 0.000 0.605 456 G N 0.438 109.252 108.800 0.024 0.000 2.356 456 G HA2 0.392 4.352 3.960 0.000 0.000 0.298 456 G HA3 0.392 4.352 3.960 0.000 0.000 0.298 456 G C -0.949 173.909 174.900 -0.070 0.000 1.145 456 G CA -0.340 44.750 45.100 -0.016 0.000 0.850 456 G HN 0.420 nan 8.290 nan 0.000 0.487 457 V N 4.053 123.856 119.914 -0.185 0.000 2.612 457 V HA 0.661 4.781 4.120 0.000 0.000 0.301 457 V C -1.002 174.977 176.094 -0.192 0.000 1.059 457 V CA -0.836 61.330 62.300 -0.223 0.000 0.886 457 V CB 1.405 33.041 31.823 -0.312 0.000 1.007 457 V HN 0.753 nan 8.190 nan 0.000 0.426 458 I N 5.541 126.042 120.570 -0.115 0.000 2.750 458 I HA 0.707 4.877 4.170 0.000 0.000 0.308 458 I C -0.458 175.585 176.117 -0.123 0.000 1.016 458 I CA 0.148 61.409 61.300 -0.065 0.000 1.098 458 I CB 2.057 40.031 38.000 -0.043 0.000 1.279 458 I HN 0.802 nan 8.210 nan 0.000 0.454 459 Q N 5.302 125.035 119.800 -0.111 0.000 2.327 459 Q HA 0.376 4.716 4.340 0.000 0.000 0.265 459 Q C -1.723 174.158 176.000 -0.198 0.000 0.993 459 Q CA -0.707 54.968 55.803 -0.213 0.000 0.885 459 Q CB 2.197 30.776 28.738 -0.264 0.000 1.379 459 Q HN 0.609 nan 8.270 nan 0.000 0.408 460 Q N 1.573 121.234 119.800 -0.232 0.000 2.304 460 Q HA 0.750 5.090 4.340 0.000 0.000 0.270 460 Q C -1.329 174.556 176.000 -0.191 0.000 1.035 460 Q CA -0.426 55.291 55.803 -0.143 0.000 0.781 460 Q CB 1.870 30.565 28.738 -0.071 0.000 1.261 460 Q HN 0.782 nan 8.270 nan 0.000 0.444 461 A N 2.629 125.407 122.820 -0.069 0.000 2.429 461 A HA 0.565 4.885 4.320 0.000 0.000 0.242 461 A C 0.599 178.194 177.584 0.018 0.000 1.088 461 A CA 0.492 52.533 52.037 0.005 0.000 0.784 461 A CB 0.141 19.314 19.000 0.288 0.000 1.038 461 A HN 0.921 nan 8.150 nan 0.000 0.501 462 G N -0.504 108.325 108.800 0.048 0.000 2.624 462 G HA2 0.236 4.196 3.960 0.000 0.000 0.217 462 G HA3 0.236 4.196 3.960 0.000 0.000 0.217 462 G C 0.620 175.583 174.900 0.105 0.000 1.506 462 G CA 0.084 45.215 45.100 0.053 0.000 1.072 462 G HN 0.710 nan 8.290 nan 0.000 0.568 463 N N -0.881 117.879 118.700 0.100 0.000 2.368 463 N HA -0.039 4.701 4.740 0.000 0.000 0.176 463 N C 2.023 177.620 175.510 0.146 0.000 1.021 463 N CA 0.527 53.642 53.050 0.108 0.000 0.888 463 N CB 0.167 38.701 38.487 0.078 0.000 0.995 463 N HN 0.221 nan 8.380 nan 0.000 0.437 464 Q N 0.451 120.349 119.800 0.163 0.000 2.444 464 Q HA 0.264 4.604 4.340 0.000 0.000 0.206 464 Q C 0.884 177.071 176.000 0.312 0.000 0.948 464 Q CA 0.095 56.020 55.803 0.202 0.000 0.946 464 Q CB 0.007 28.844 28.738 0.166 0.000 1.027 464 Q HN 0.392 nan 8.270 nan 0.000 0.513 465 G N 0.195 109.197 108.800 0.338 0.000 2.627 465 G HA2 -0.179 3.781 3.960 0.000 0.000 0.214 465 G HA3 -0.179 3.781 3.960 0.000 0.000 0.214 465 G C -1.282 173.949 174.900 0.552 0.000 1.331 465 G CA -0.460 44.945 45.100 0.507 0.000 0.891 465 G HN 0.156 nan 8.290 nan 0.000 0.539 466 F N 1.384 121.601 119.950 0.445 0.000 2.607 466 F HA 0.668 5.195 4.527 0.000 0.000 0.322 466 F C -0.600 175.400 175.800 0.332 0.000 1.176 466 F CA -0.980 57.218 58.000 0.330 0.000 0.977 466 F CB 1.904 41.091 39.000 0.312 0.000 1.242 466 F HN 0.589 nan 8.300 nan 0.000 0.465 467 E N 5.595 125.693 120.200 -0.171 0.000 2.210 467 E HA 0.504 4.854 4.350 0.000 0.000 0.266 467 E C -1.705 174.642 176.600 -0.422 0.000 0.883 467 E CA -0.748 55.418 56.400 -0.390 0.000 0.761 467 E CB 2.576 31.947 29.700 -0.549 0.000 1.156 467 E HN 0.543 nan 8.360 nan 0.000 0.412 468 Y N 0.714 120.756 120.300 -0.430 0.000 2.638 468 Y HA 0.663 5.213 4.550 0.000 0.000 0.335 468 Y C -1.912 173.875 175.900 -0.189 0.000 1.155 468 Y CA -1.612 56.264 58.100 -0.372 0.000 1.046 468 Y CB 1.051 39.181 38.460 -0.550 0.000 1.303 468 Y HN 0.418 nan 8.280 nan 0.000 0.460 469 F N 2.034 121.877 119.950 -0.179 0.000 2.518 469 F HA 0.904 5.431 4.527 0.000 0.000 0.323 469 F C -1.162 174.657 175.800 0.033 0.000 1.129 469 F CA -1.132 56.707 58.000 -0.269 0.000 0.920 469 F CB 1.502 40.192 39.000 -0.517 0.000 1.160 469 F HN 0.931 nan 8.300 nan 0.000 0.440 470 A N 6.164 128.520 122.820 -0.773 0.000 2.318 470 A HA 0.639 4.959 4.320 0.000 0.000 0.324 470 A C -1.964 175.147 177.584 -0.789 0.000 1.170 470 A CA -0.497 51.217 52.037 -0.539 0.000 0.810 470 A CB 0.458 19.368 19.000 -0.151 0.000 1.198 470 A HN 0.760 nan 8.150 nan 0.000 0.484 471 F N 2.667 122.260 119.950 -0.595 0.000 2.361 471 F HA 0.509 5.036 4.527 -0.000 0.000 0.364 471 F C 0.010 175.656 175.800 -0.258 0.000 1.117 471 F CA -0.284 57.497 58.000 -0.365 0.000 1.071 471 F CB 1.049 39.956 39.000 -0.155 0.000 1.188 471 F HN 0.479 nan 8.300 nan 0.000 0.464 472 K N 3.513 123.528 120.400 -0.642 0.000 2.235 472 K HA 0.216 4.536 4.320 0.000 0.000 0.266 472 K C 0.448 176.675 176.600 -0.621 0.000 0.980 472 K CA -0.487 55.513 56.287 -0.479 0.000 0.849 472 K CB 1.473 33.795 32.500 -0.296 0.000 1.098 472 K HN 0.650 nan 8.250 nan 0.000 0.445 473 T N 0.190 114.475 114.554 -0.448 0.000 3.802 473 T HA 0.083 4.433 4.350 0.000 0.000 0.243 473 T C 0.125 174.635 174.700 -0.315 0.000 0.934 473 T CA 0.063 61.874 62.100 -0.481 0.000 0.931 473 T CB -0.254 68.469 68.868 -0.241 0.000 1.167 473 T HN 0.386 nan 8.240 nan 0.000 0.655 474 E N -0.266 119.767 120.200 -0.278 0.000 2.429 474 E HA 0.266 4.616 4.350 0.000 0.000 0.280 474 E C 0.068 176.592 176.600 -0.126 0.000 1.068 474 E CA -0.669 55.640 56.400 -0.152 0.000 0.837 474 E CB 1.941 31.570 29.700 -0.119 0.000 1.357 474 E HN 0.401 nan 8.360 nan 0.000 0.455 475 E N 0.605 120.767 120.200 -0.063 0.000 3.744 475 E HA -0.027 4.323 4.350 0.000 0.000 0.519 475 E C 0.010 176.600 176.600 -0.017 0.000 0.605 475 E CA 0.207 56.582 56.400 -0.042 0.000 3.302 475 E CB -0.001 29.689 29.700 -0.017 0.000 1.647 475 E HN 0.250 nan 8.360 nan 0.000 0.425 476 N N 1.149 119.867 118.700 0.030 0.000 2.454 476 N HA 0.084 4.824 4.740 0.000 0.000 0.285 476 N C -0.949 174.654 175.510 0.156 0.000 1.233 476 N CA 0.183 53.287 53.050 0.091 0.000 1.036 476 N CB 0.222 38.790 38.487 0.136 0.000 1.423 476 N HN 0.278 nan 8.380 nan 0.000 0.495 477 A N 2.279 125.144 122.820 0.075 0.000 2.388 477 A HA 0.560 4.880 4.320 0.000 0.000 0.257 477 A C -0.007 177.679 177.584 0.170 0.000 1.095 477 A CA -0.317 51.749 52.037 0.049 0.000 0.791 477 A CB -0.023 18.929 19.000 -0.080 0.000 1.029 477 A HN 0.580 nan 8.150 nan 0.000 0.489 478 F N 0.613 120.524 119.950 -0.063 0.000 2.664 478 F HA 0.826 5.353 4.527 -0.000 0.000 0.317 478 F C -0.651 175.092 175.800 -0.094 0.000 1.108 478 F CA -1.412 56.548 58.000 -0.067 0.000 0.957 478 F CB 1.341 40.302 39.000 -0.066 0.000 1.365 478 F HN 0.656 nan 8.300 nan 0.000 0.475 479 I N -0.086 120.518 120.570 0.057 0.000 2.892 479 I HA 0.593 4.763 4.170 0.000 0.000 0.306 479 I C -1.801 174.209 176.117 -0.177 0.000 1.078 479 I CA -0.830 60.401 61.300 -0.115 0.000 1.032 479 I CB 2.348 40.384 38.000 0.061 0.000 1.229 479 I HN 0.870 nan 8.210 nan 0.000 0.435 480 N N 2.242 120.603 118.700 -0.566 0.000 2.442 480 N HA 0.294 5.034 4.740 0.000 0.000 0.274 480 N C -0.912 174.299 175.510 -0.498 0.000 1.002 480 N CA -0.385 52.241 53.050 -0.706 0.000 0.910 480 N CB 1.556 39.154 38.487 -1.482 0.000 1.244 480 N HN 0.848 nan 8.380 nan 0.000 0.492 481 T N 2.494 116.990 114.554 -0.097 0.000 2.909 481 T HA 0.366 4.716 4.350 0.000 0.000 0.289 481 T C 0.303 175.142 174.700 0.231 0.000 1.005 481 T CA -0.506 61.668 62.100 0.122 0.000 1.084 481 T CB 0.505 69.439 68.868 0.111 0.000 0.975 481 T HN 0.432 nan 8.240 nan 0.000 0.509 482 L N 2.403 123.812 121.223 0.310 0.000 3.209 482 L HA 0.828 5.168 4.340 0.000 0.000 0.279 482 L C 0.129 177.145 176.870 0.244 0.000 1.301 482 L CA -0.745 54.323 54.840 0.381 0.000 1.004 482 L CB -0.194 42.139 42.059 0.456 0.000 1.402 482 L HN 0.673 nan 8.230 nan 0.000 0.577 483 A N -0.771 122.152 122.820 0.171 0.000 2.480 483 A HA 0.781 5.101 4.320 0.000 0.000 0.302 483 A C -0.009 177.621 177.584 0.077 0.000 1.151 483 A CA 0.207 52.307 52.037 0.106 0.000 0.907 483 A CB -0.084 18.978 19.000 0.104 0.000 1.487 483 A HN 0.913 nan 8.150 nan 0.000 0.396 484 G N 0.269 109.092 108.800 0.039 0.000 2.345 484 G HA2 0.323 4.283 3.960 0.000 0.000 0.285 484 G HA3 0.323 4.283 3.960 0.000 0.000 0.285 484 G C 0.239 175.130 174.900 -0.014 0.000 1.297 484 G CA -0.120 44.992 45.100 0.020 0.000 0.875 484 G HN 0.607 nan 8.290 nan 0.000 0.506 485 R N -0.883 119.609 120.500 -0.012 0.000 2.237 485 R HA 0.051 4.391 4.340 0.000 0.000 0.219 485 R C 1.046 177.330 176.300 -0.027 0.000 1.080 485 R CA 1.781 57.867 56.100 -0.024 0.000 0.995 485 R CB -0.142 30.153 30.300 -0.009 0.000 0.875 485 R HN 0.417 nan 8.270 nan 0.000 0.462 486 T N -0.492 114.056 114.554 -0.010 0.000 3.339 486 T HA 0.091 4.441 4.350 0.000 0.000 0.292 486 T C -0.022 174.692 174.700 0.024 0.000 1.012 486 T CA -0.248 61.851 62.100 -0.002 0.000 0.937 486 T CB 0.730 69.597 68.868 -0.002 0.000 1.164 486 T HN 0.161 nan 8.240 nan 0.000 0.509 487 S N 0.889 116.605 115.700 0.026 0.000 2.600 487 S HA 0.371 4.841 4.470 0.000 0.000 0.265 487 S C 1.171 175.847 174.600 0.126 0.000 1.325 487 S CA -0.783 57.473 58.200 0.094 0.000 1.002 487 S CB 0.451 63.700 63.200 0.082 0.000 0.921 487 S HN 0.294 nan 8.310 nan 0.000 0.554 488 F N 1.994 122.005 119.950 0.102 0.000 2.102 488 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 488 F C 1.624 177.488 175.800 0.107 0.000 1.105 488 F CA 1.439 59.531 58.000 0.153 0.000 1.239 488 F CB -0.704 38.485 39.000 0.315 0.000 0.991 488 F HN 0.560 nan 8.300 nan 0.000 0.474 489 L N 0.432 121.419 121.223 -0.393 0.000 2.043 489 L HA -0.225 4.115 4.340 0.000 0.000 0.212 489 L C 2.689 179.357 176.870 -0.337 0.000 1.075 489 L CA 1.881 56.415 54.840 -0.510 0.000 0.752 489 L CB -0.814 41.142 42.059 -0.172 0.000 0.891 489 L HN 0.148 nan 8.230 nan 0.000 0.432 490 R N 0.127 120.486 120.500 -0.235 0.000 2.357 490 R HA -0.078 4.262 4.340 0.000 0.000 0.202 490 R C 1.875 178.068 176.300 -0.179 0.000 1.047 490 R CA 0.827 56.771 56.100 -0.260 0.000 1.034 490 R CB 0.004 30.141 30.300 -0.271 0.000 0.875 490 R HN 0.372 nan 8.270 nan 0.000 0.473 491 A N -0.024 122.697 122.820 -0.165 0.000 2.115 491 A HA 0.230 4.550 4.320 0.000 0.000 0.211 491 A C 0.598 178.120 177.584 -0.103 0.000 1.169 491 A CA -0.133 51.849 52.037 -0.092 0.000 0.787 491 A CB 0.280 19.268 19.000 -0.020 0.000 0.858 491 A HN 0.160 nan 8.150 nan 0.000 0.474 492 L N 1.898 123.003 121.223 -0.197 0.000 2.371 492 L HA 0.286 4.626 4.340 0.000 0.000 0.272 492 L C -2.104 174.720 176.870 -0.077 0.000 1.124 492 L CA -2.058 52.696 54.840 -0.144 0.000 0.816 492 L CB 0.602 42.528 42.059 -0.222 0.000 1.129 492 L HN 0.106 nan 8.230 nan 0.000 0.448 493 P HA 0.006 nan 4.420 nan 0.000 0.270 493 P C -0.264 177.038 177.300 0.004 0.000 1.223 493 P CA -0.316 62.781 63.100 -0.004 0.000 0.785 493 P CB 1.007 32.708 31.700 0.002 0.000 0.923 494 D N 1.380 121.797 120.400 0.029 0.000 2.120 494 D HA -0.198 4.442 4.640 0.000 0.000 0.191 494 D C 1.767 178.085 176.300 0.030 0.000 0.994 494 D CA 1.667 55.692 54.000 0.042 0.000 0.838 494 D CB -0.483 40.349 40.800 0.054 0.000 0.976 494 D HN 0.547 nan 8.370 nan 0.000 0.447 495 E N 0.203 120.416 120.200 0.021 0.000 2.187 495 E HA -0.161 4.189 4.350 0.000 0.000 0.199 495 E C 2.145 178.745 176.600 -0.001 0.000 1.004 495 E CA 0.536 56.944 56.400 0.012 0.000 0.813 495 E CB -0.127 29.578 29.700 0.007 0.000 0.736 495 E HN 0.064 nan 8.360 nan 0.000 0.468 496 V N 1.047 120.955 119.914 -0.010 0.000 2.515 496 V HA -0.206 3.914 4.120 0.000 0.000 0.250 496 V C 2.060 178.123 176.094 -0.052 0.000 1.058 496 V CA 1.215 63.495 62.300 -0.033 0.000 1.064 496 V CB -0.155 31.650 31.823 -0.031 0.000 0.675 496 V HN 0.239 nan 8.190 nan 0.000 0.461 497 L N -0.280 120.942 121.223 -0.002 0.000 1.994 497 L HA -0.094 4.246 4.340 0.000 0.000 0.208 497 L C 2.734 179.669 176.870 0.108 0.000 1.071 497 L CA 1.748 56.637 54.840 0.082 0.000 0.745 497 L CB -0.763 41.367 42.059 0.119 0.000 0.892 497 L HN 0.428 nan 8.230 nan 0.000 0.431 498 A N 0.149 123.014 122.820 0.076 0.000 1.841 498 A HA -0.267 4.053 4.320 0.000 0.000 0.216 498 A C 1.965 179.560 177.584 0.018 0.000 1.199 498 A CA 2.085 54.164 52.037 0.071 0.000 0.621 498 A CB -0.947 18.081 19.000 0.046 0.000 0.835 498 A HN 0.490 nan 8.150 nan 0.000 0.445 499 N N 0.111 118.800 118.700 -0.019 0.000 2.322 499 N HA -0.168 4.572 4.740 0.000 0.000 0.189 499 N C 1.608 177.054 175.510 -0.106 0.000 1.012 499 N CA 1.397 54.420 53.050 -0.046 0.000 0.880 499 N CB -0.275 38.187 38.487 -0.042 0.000 0.967 499 N HN 0.558 nan 8.380 nan 0.000 0.439 500 A N -0.854 121.836 122.820 -0.216 0.000 2.044 500 A HA 0.069 4.389 4.320 0.000 0.000 0.213 500 A C 1.136 178.419 177.584 -0.503 0.000 1.169 500 A CA 0.353 52.134 52.037 -0.427 0.000 0.724 500 A CB -0.089 18.508 19.000 -0.671 0.000 0.840 500 A HN 0.316 nan 8.150 nan 0.000 0.463 501 Y N -0.669 119.642 120.300 0.018 0.000 2.481 501 Y HA 0.242 4.792 4.550 -0.000 0.000 0.247 501 Y C 0.014 175.921 175.900 0.012 0.000 1.151 501 Y CA -0.186 57.924 58.100 0.017 0.000 1.238 501 Y CB 0.242 38.715 38.460 0.021 0.000 1.179 501 Y HN 0.334 nan 8.280 nan 0.000 0.524 502 Q N 1.426 121.283 119.800 0.095 0.000 2.453 502 Q HA -0.193 4.147 4.340 0.000 0.000 0.350 502 Q C -0.606 175.443 176.000 0.083 0.000 1.447 502 Q CA 0.841 56.682 55.803 0.064 0.000 0.968 502 Q CB -1.995 26.771 28.738 0.047 0.000 1.175 502 Q HN 0.722 nan 8.270 nan 0.000 0.354 503 I N -3.835 116.789 120.570 0.090 0.000 3.074 503 I HA 0.667 4.837 4.170 0.000 0.000 0.310 503 I C 0.029 176.181 176.117 0.059 0.000 1.153 503 I CA -1.317 60.030 61.300 0.079 0.000 0.993 503 I CB 2.079 40.140 38.000 0.102 0.000 1.237 503 I HN 0.007 nan 8.210 nan 0.000 0.443 504 S N 1.437 117.165 115.700 0.046 0.000 2.566 504 S HA 0.193 4.663 4.470 0.000 0.000 0.280 504 S C 1.502 176.127 174.600 0.042 0.000 1.343 504 S CA 0.209 58.431 58.200 0.037 0.000 1.036 504 S CB 1.052 64.270 63.200 0.030 0.000 0.866 504 S HN 0.857 nan 8.310 nan 0.000 0.526 505 R N 1.495 122.016 120.500 0.034 0.000 2.120 505 R HA -0.110 4.230 4.340 0.000 0.000 0.234 505 R C 1.948 178.273 176.300 0.041 0.000 1.123 505 R CA 2.069 58.191 56.100 0.037 0.000 0.975 505 R CB -1.423 28.893 30.300 0.026 0.000 0.866 505 R HN 0.900 nan 8.270 nan 0.000 0.446 506 E N 0.186 120.407 120.200 0.034 0.000 2.015 506 E HA -0.222 4.128 4.350 0.000 0.000 0.191 506 E C 2.297 178.923 176.600 0.044 0.000 0.991 506 E CA 1.204 57.624 56.400 0.033 0.000 0.802 506 E CB -0.140 29.573 29.700 0.023 0.000 0.759 506 E HN 0.708 nan 8.360 nan 0.000 0.447 507 Q N 0.120 119.944 119.800 0.039 0.000 2.133 507 Q HA -0.282 4.058 4.340 0.000 0.000 0.208 507 Q C 2.244 178.272 176.000 0.046 0.000 0.991 507 Q CA 1.757 57.582 55.803 0.037 0.000 0.867 507 Q CB -0.347 28.411 28.738 0.033 0.000 0.911 507 Q HN 0.453 nan 8.270 nan 0.000 0.417 508 A N 1.243 124.101 122.820 0.063 0.000 1.883 508 A HA -0.272 4.048 4.320 0.000 0.000 0.217 508 A C 1.993 179.628 177.584 0.085 0.000 1.186 508 A CA 1.845 53.926 52.037 0.075 0.000 0.624 508 A CB -0.547 18.505 19.000 0.086 0.000 0.822 508 A HN 0.290 nan 8.150 nan 0.000 0.444 509 R N -0.710 119.860 120.500 0.117 0.000 2.096 509 R HA -0.199 4.141 4.340 0.000 0.000 0.240 509 R C 2.525 178.944 176.300 0.199 0.000 1.139 509 R CA 1.837 58.063 56.100 0.210 0.000 0.952 509 R CB -0.469 29.912 30.300 0.135 0.000 0.854 509 R HN 0.701 nan 8.270 nan 0.000 0.436 510 Q N 0.561 120.424 119.800 0.106 0.000 2.045 510 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 510 Q C 2.254 178.283 176.000 0.048 0.000 0.991 510 Q CA 1.555 57.403 55.803 0.075 0.000 0.851 510 Q CB -0.207 28.555 28.738 0.041 0.000 0.911 510 Q HN 0.355 nan 8.270 nan 0.000 0.418 511 L N 0.406 121.638 121.223 0.015 0.000 2.043 511 L HA -0.269 4.071 4.340 0.000 0.000 0.212 511 L C 2.358 179.193 176.870 -0.058 0.000 1.075 511 L CA 1.403 56.225 54.840 -0.030 0.000 0.752 511 L CB -0.333 41.690 42.059 -0.060 0.000 0.891 511 L HN 0.197 nan 8.230 nan 0.000 0.432 512 K N -0.497 119.853 120.400 -0.084 0.000 1.975 512 K HA -0.122 4.198 4.320 0.000 0.000 0.210 512 K C 1.342 177.729 176.600 -0.354 0.000 1.041 512 K CA 1.491 57.593 56.287 -0.309 0.000 0.942 512 K CB -0.218 31.948 32.500 -0.556 0.000 0.729 512 K HN 0.204 nan 8.250 nan 0.000 0.439 513 Y N 0.515 120.813 120.300 -0.003 0.000 2.645 513 Y HA 0.173 4.723 4.550 0.000 0.000 0.307 513 Y C 0.039 175.939 175.900 -0.001 0.000 1.151 513 Y CA -0.476 57.623 58.100 -0.002 0.000 1.291 513 Y CB -0.136 38.322 38.460 -0.003 0.000 1.135 513 Y HN -0.034 nan 8.280 nan 0.000 0.523 514 N N 1.833 120.592 118.700 0.098 0.000 3.271 514 N HA 0.231 4.971 4.740 0.000 0.000 0.303 514 N C -0.245 175.289 175.510 0.041 0.000 1.415 514 N CA -0.110 52.980 53.050 0.067 0.000 1.159 514 N CB 0.084 38.600 38.487 0.047 0.000 1.432 514 N HN 0.137 nan 8.380 nan 0.000 0.521 515 R N -0.529 119.997 120.500 0.044 0.000 2.764 515 R HA 0.205 4.545 4.340 0.000 0.000 0.276 515 R C -0.461 175.853 176.300 0.023 0.000 1.021 515 R CA -0.387 55.729 56.100 0.027 0.000 0.870 515 R CB 0.820 31.130 30.300 0.016 0.000 1.293 515 R HN 0.396 nan 8.270 nan 0.000 0.469 516 Q N 0.228 120.035 119.800 0.010 0.000 3.036 516 Q HA 0.430 4.770 4.340 0.000 0.000 0.195 516 Q C -0.502 175.494 176.000 -0.007 0.000 1.139 516 Q CA -0.488 55.313 55.803 -0.002 0.000 0.544 516 Q CB 0.147 28.874 28.738 -0.018 0.000 4.824 516 Q HN 0.253 nan 8.270 nan 0.000 0.325 517 E N 1.805 121.990 120.200 -0.025 0.000 2.324 517 E HA 0.105 4.455 4.350 0.000 0.000 0.271 517 E C -0.942 175.648 176.600 -0.018 0.000 1.028 517 E CA 0.248 56.631 56.400 -0.028 0.000 0.890 517 E CB 0.791 30.459 29.700 -0.053 0.000 1.004 517 E HN 0.498 nan 8.360 nan 0.000 0.431 518 T N 5.041 119.591 114.554 -0.007 0.000 2.937 518 T HA 0.223 4.573 4.350 0.000 0.000 0.316 518 T C 0.195 174.895 174.700 -0.000 0.000 1.079 518 T CA 0.381 62.488 62.100 0.013 0.000 1.131 518 T CB -0.238 68.639 68.868 0.016 0.000 1.000 518 T HN 0.567 nan 8.240 nan 0.000 0.549 519 I N 1.598 122.186 120.570 0.030 0.000 8.263 519 I HA -0.124 4.046 4.170 0.000 0.000 0.126 519 I C 0.256 176.344 176.117 -0.048 0.000 1.853 519 I CA 0.371 61.665 61.300 -0.009 0.000 2.038 519 I CB -1.295 36.657 38.000 -0.079 0.000 3.798 519 I HN 1.224 nan 8.210 nan 0.000 0.169 520 A N 4.963 127.805 122.820 0.037 0.000 1.940 520 A HA -0.088 4.232 4.320 0.000 0.000 0.245 520 A C -0.439 177.144 177.584 -0.001 0.000 1.356 520 A CA 0.828 52.842 52.037 -0.038 0.000 0.699 520 A CB -1.387 17.367 19.000 -0.410 0.000 1.180 520 A HN 0.815 nan 8.150 nan 0.000 0.272 521 L N 1.768 123.069 121.223 0.129 0.000 2.331 521 L HA 0.790 5.130 4.340 0.000 0.000 0.275 521 L C 0.933 177.854 176.870 0.084 0.000 1.022 521 L CA -0.251 54.635 54.840 0.077 0.000 0.812 521 L CB 2.142 44.259 42.059 0.097 0.000 1.257 521 L HN 0.905 nan 8.230 nan 0.000 0.435 522 S N -0.099 115.625 115.700 0.040 0.000 2.578 522 S HA 0.488 4.958 4.470 0.000 0.000 0.283 522 S C 0.208 174.840 174.600 0.054 0.000 1.195 522 S CA -0.758 57.470 58.200 0.046 0.000 1.050 522 S CB 1.511 64.718 63.200 0.011 0.000 1.012 522 S HN 0.745 nan 8.310 nan 0.000 0.511 523 S N 0.000 115.738 115.700 0.064 0.000 2.498 523 S HA 0.000 4.470 4.470 0.000 0.000 0.327 523 S CA 0.000 58.232 58.200 0.053 0.000 1.107 523 S CB 0.000 63.233 63.200 0.056 0.000 0.593 523 S HN 0.000 nan 8.310 nan 0.000 0.517