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 3oc4_1_A DATA FIRST_RESID -1 DATA SEQUENCE LXXKIVIIGA SFAGISAAIA SRKKYPQAEI SLIDKQATVG YLSGXXXXXX DATA SEQUENCE XXXXXXXXXX RYITEEELRR QKIQLLLNRE VVAXDVENQL IAWTRKEEQQ DATA SEQUENCE WYSYDKLILA TGASQFSTQI RGSQTEKLLK YKFLSXXXXA VPLLENSQTV DATA SEQUENCE AVIGAGPIGX EAIDFLVKXK KTVHVFESLE NLLPKYFDKE XVAEVQKSLE DATA SEQUENCE KQAVIFHFEE TVLGIEETAN GIVLETSEQE ISCDSGIFAL NLHPQLAYLD DATA SEQUENCE KKIQRNLDQT IAVDAYLQTS VPNVFAIGDC ISVXNEPVAE TFYAPLVNNA DATA SEQUENCE VRTGLVVANN LEEKTHRFIG SLRTXGTKVG DYYLASTGLT ETEGLFFPQT DATA SEQUENCE LASIIVRQPA PPLQHGTEIL GKLIYDKVTQ RVLGAQLCSK NNCLEKINTL DATA SEQUENCE ALSIQTGQTL TDLLQKDYFY QPSLTNIYDI TNLXGASAYW REND 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 -1 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.821 176.870 -0.082 0.000 1.165 -1 L CA 0.000 54.770 54.840 -0.116 0.000 0.813 -1 L CB 0.000 41.898 42.059 -0.268 0.000 0.961 3 I N 4.253 124.837 120.570 0.022 0.000 2.312 3 I HA 0.267 4.436 4.170 -0.000 0.000 0.291 3 I C -0.151 176.021 176.117 0.091 0.000 1.031 3 I CA -1.002 60.321 61.300 0.039 0.000 1.293 3 I CB 1.553 39.551 38.000 -0.003 0.000 1.403 3 I HN 0.115 nan 8.210 nan 0.000 0.484 4 V N 7.962 127.944 119.914 0.114 0.000 2.417 4 V HA 0.471 4.590 4.120 -0.000 0.000 0.291 4 V C -0.007 176.124 176.094 0.061 0.000 1.024 4 V CA -0.472 61.917 62.300 0.148 0.000 0.861 4 V CB 1.900 33.884 31.823 0.268 0.000 0.985 4 V HN 0.479 nan 8.190 nan 0.000 0.436 5 I N 5.791 126.390 120.570 0.048 0.000 2.389 5 I HA 0.486 4.656 4.170 -0.000 0.000 0.288 5 I C -0.563 175.543 176.117 -0.017 0.000 0.999 5 I CA -0.393 60.915 61.300 0.013 0.000 1.129 5 I CB 1.880 39.886 38.000 0.009 0.000 1.288 5 I HN 0.424 nan 8.210 nan 0.000 0.444 6 I N 5.849 126.402 120.570 -0.028 0.000 2.307 6 I HA 0.581 4.750 4.170 -0.000 0.000 0.289 6 I C 0.425 176.511 176.117 -0.052 0.000 1.021 6 I CA -0.293 60.961 61.300 -0.077 0.000 1.224 6 I CB 1.168 39.089 38.000 -0.131 0.000 1.376 6 I HN 0.851 nan 8.210 nan 0.000 0.470 7 G N 4.612 113.369 108.800 -0.073 0.000 3.071 7 G HA2 0.144 4.103 3.960 -0.000 0.000 0.620 7 G HA3 0.144 4.103 3.960 -0.000 0.000 0.620 7 G C -0.380 174.487 174.900 -0.055 0.000 1.204 7 G CA -0.409 44.662 45.100 -0.048 0.000 1.200 7 G HN 0.868 nan 8.290 nan 0.000 0.530 8 A N 1.689 124.453 122.820 -0.092 0.000 3.260 8 A HA 0.827 5.147 4.320 -0.000 0.000 0.268 8 A C 0.960 178.474 177.584 -0.117 0.000 1.491 8 A CA 0.905 52.879 52.037 -0.106 0.000 1.181 8 A CB 0.098 19.008 19.000 -0.150 0.000 1.137 8 A HN 1.736 nan 8.150 nan 0.000 0.642 9 S N -1.191 114.464 115.700 -0.074 0.000 2.993 9 S HA 0.629 5.098 4.470 -0.000 0.000 0.281 9 S C 0.901 175.489 174.600 -0.020 0.000 1.033 9 S CA -0.363 57.766 58.200 -0.119 0.000 0.950 9 S CB 0.017 63.144 63.200 -0.122 0.000 1.349 9 S HN 0.271 nan 8.310 nan 0.000 0.652 10 F N 1.717 121.724 119.950 0.095 0.000 2.043 10 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 10 F C 2.749 178.562 175.800 0.022 0.000 1.118 10 F CA 1.961 59.976 58.000 0.025 0.000 1.202 10 F CB -1.264 37.710 39.000 -0.044 0.000 0.965 10 F HN 0.584 nan 8.300 nan 0.000 0.482 11 A N 0.117 123.068 122.820 0.219 0.000 1.855 11 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 11 A C 2.592 180.223 177.584 0.077 0.000 1.191 11 A CA 1.789 53.895 52.037 0.114 0.000 0.613 11 A CB -1.610 17.442 19.000 0.086 0.000 0.829 11 A HN 0.414 nan 8.150 nan 0.000 0.442 12 G N -0.005 108.832 108.800 0.062 0.000 2.421 12 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.216 12 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.216 12 G C 1.523 176.443 174.900 0.032 0.000 1.171 12 G CA 1.157 46.275 45.100 0.031 0.000 0.775 12 G HN 0.468 nan 8.290 nan 0.000 0.543 13 I N 1.020 121.619 120.570 0.048 0.000 2.286 13 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 13 I C 2.959 179.122 176.117 0.077 0.000 1.115 13 I CA 0.962 62.296 61.300 0.058 0.000 1.392 13 I CB -0.128 37.933 38.000 0.102 0.000 1.065 13 I HN 0.099 nan 8.210 nan 0.000 0.418 14 S N 0.821 116.577 115.700 0.094 0.000 2.355 14 S HA -0.129 4.341 4.470 -0.000 0.000 0.222 14 S C 2.296 176.926 174.600 0.050 0.000 1.031 14 S CA 1.290 59.537 58.200 0.078 0.000 0.993 14 S CB -0.336 62.911 63.200 0.078 0.000 0.859 14 S HN 0.537 nan 8.310 nan 0.000 0.453 15 A N 1.773 124.616 122.820 0.040 0.000 1.902 15 A HA 0.091 4.410 4.320 -0.000 0.000 0.217 15 A C 2.362 179.964 177.584 0.030 0.000 1.181 15 A CA 1.757 53.808 52.037 0.024 0.000 0.623 15 A CB -1.192 17.817 19.000 0.014 0.000 0.818 15 A HN 0.505 nan 8.150 nan 0.000 0.443 16 A N 0.140 122.978 122.820 0.031 0.000 1.851 16 A HA -0.147 4.172 4.320 -0.000 0.000 0.216 16 A C 2.148 179.755 177.584 0.038 0.000 1.195 16 A CA 1.691 53.746 52.037 0.031 0.000 0.622 16 A CB -0.748 18.263 19.000 0.018 0.000 0.831 16 A HN 0.498 nan 8.150 nan 0.000 0.444 17 I N -0.261 120.331 120.570 0.038 0.000 2.163 17 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 17 I C 2.989 179.127 176.117 0.035 0.000 1.085 17 I CA 1.233 62.555 61.300 0.038 0.000 1.347 17 I CB -0.396 37.631 38.000 0.045 0.000 1.044 17 I HN 0.381 nan 8.210 nan 0.000 0.408 18 A N -0.089 122.751 122.820 0.034 0.000 1.933 18 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 18 A C 2.470 180.071 177.584 0.027 0.000 1.175 18 A CA 2.187 54.239 52.037 0.025 0.000 0.628 18 A CB -0.675 18.339 19.000 0.024 0.000 0.814 18 A HN 0.399 nan 8.150 nan 0.000 0.444 19 S N -0.839 114.894 115.700 0.054 0.000 2.383 19 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 19 S C 2.059 176.733 174.600 0.123 0.000 1.026 19 S CA 1.455 59.723 58.200 0.114 0.000 0.981 19 S CB -0.273 62.999 63.200 0.120 0.000 0.818 19 S HN 0.633 nan 8.310 nan 0.000 0.472 20 R N 2.017 122.563 120.500 0.078 0.000 2.120 20 R HA 0.014 4.353 4.340 -0.000 0.000 0.234 20 R C 1.858 178.184 176.300 0.042 0.000 1.123 20 R CA 1.432 57.572 56.100 0.068 0.000 0.975 20 R CB -0.176 30.152 30.300 0.046 0.000 0.866 20 R HN 0.270 nan 8.270 nan 0.000 0.446 21 K N -0.271 120.138 120.400 0.015 0.000 2.116 21 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 21 K C 1.929 178.491 176.600 -0.063 0.000 1.052 21 K CA 1.154 57.433 56.287 -0.013 0.000 0.952 21 K CB -0.066 32.427 32.500 -0.012 0.000 0.729 21 K HN 0.003 nan 8.250 nan 0.000 0.446 22 K N 0.714 121.040 120.400 -0.124 0.000 2.031 22 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 22 K C -0.018 176.306 176.600 -0.460 0.000 1.049 22 K CA 1.212 57.292 56.287 -0.346 0.000 0.939 22 K CB 0.035 32.230 32.500 -0.509 0.000 0.717 22 K HN 0.004 nan 8.250 nan 0.000 0.438 23 Y N 0.985 121.290 120.300 0.008 0.000 2.712 23 Y HA 0.293 4.842 4.550 -0.000 0.000 0.328 23 Y C -1.908 173.999 175.900 0.011 0.000 0.995 23 Y CA -2.579 55.526 58.100 0.009 0.000 1.283 23 Y CB 1.547 40.011 38.460 0.007 0.000 1.092 23 Y HN 0.141 nan 8.280 nan 0.000 0.519 24 P HA -0.140 nan 4.420 nan 0.000 0.223 24 P C 0.727 178.076 177.300 0.081 0.000 1.151 24 P CA 1.308 64.453 63.100 0.076 0.000 0.787 24 P CB 0.700 32.426 31.700 0.044 0.000 0.788 25 Q N -0.014 119.848 119.800 0.102 0.000 2.204 25 Q HA 0.146 4.486 4.340 -0.000 0.000 0.198 25 Q C 1.348 177.387 176.000 0.066 0.000 0.946 25 Q CA 0.255 56.103 55.803 0.075 0.000 0.859 25 Q CB -0.795 27.986 28.738 0.071 0.000 0.946 25 Q HN 0.160 nan 8.270 nan 0.000 0.474 26 A N 2.118 124.990 122.820 0.086 0.000 2.586 26 A HA -0.083 4.237 4.320 -0.000 0.000 0.231 26 A C 0.160 177.765 177.584 0.036 0.000 1.055 26 A CA 0.177 52.232 52.037 0.031 0.000 0.756 26 A CB -0.084 18.915 19.000 -0.002 0.000 0.988 26 A HN 0.223 nan 8.150 nan 0.000 0.509 27 E N 1.295 121.506 120.200 0.018 0.000 2.167 27 E HA 0.478 4.828 4.350 -0.000 0.000 0.284 27 E C -1.101 175.528 176.600 0.049 0.000 1.016 27 E CA -0.222 56.200 56.400 0.037 0.000 0.817 27 E CB 0.345 30.065 29.700 0.032 0.000 1.080 27 E HN 0.521 nan 8.360 nan 0.000 0.397 28 I N 3.477 124.083 120.570 0.061 0.000 2.389 28 I HA 0.224 4.393 4.170 -0.000 0.000 0.288 28 I C -0.564 175.599 176.117 0.077 0.000 0.999 28 I CA -0.630 60.710 61.300 0.066 0.000 1.129 28 I CB 1.991 40.025 38.000 0.055 0.000 1.288 28 I HN 0.351 nan 8.210 nan 0.000 0.444 29 S N 6.667 122.431 115.700 0.108 0.000 2.473 29 S HA 0.596 5.066 4.470 -0.000 0.000 0.307 29 S C -0.760 173.864 174.600 0.040 0.000 1.094 29 S CA -0.511 57.751 58.200 0.103 0.000 1.070 29 S CB 1.975 65.327 63.200 0.255 0.000 1.019 29 S HN 0.366 nan 8.310 nan 0.000 0.480 30 L N 4.343 125.547 121.223 -0.032 0.000 2.298 30 L HA 0.624 4.964 4.340 -0.000 0.000 0.284 30 L C -1.200 175.579 176.870 -0.151 0.000 1.013 30 L CA -0.326 54.472 54.840 -0.070 0.000 0.824 30 L CB 0.563 42.579 42.059 -0.073 0.000 1.221 30 L HN 0.628 nan 8.230 nan 0.000 0.418 31 I N 4.406 124.874 120.570 -0.170 0.000 2.412 31 I HA 0.486 4.656 4.170 -0.000 0.000 0.296 31 I C -0.671 175.299 176.117 -0.245 0.000 0.987 31 I CA -0.454 60.676 61.300 -0.283 0.000 1.180 31 I CB 1.764 39.588 38.000 -0.294 0.000 1.340 31 I HN 0.517 nan 8.210 nan 0.000 0.455 32 D N 4.364 124.592 120.400 -0.287 0.000 2.837 32 D HA 0.098 4.738 4.640 -0.000 0.000 0.220 32 D C -0.266 175.891 176.300 -0.238 0.000 1.236 32 D CA -0.534 53.330 54.000 -0.226 0.000 0.838 32 D CB 2.115 42.798 40.800 -0.194 0.000 1.647 32 D HN 0.634 nan 8.370 nan 0.000 0.486 33 K N 1.386 121.673 120.400 -0.188 0.000 2.591 33 K HA 0.091 4.411 4.320 -0.000 0.000 0.197 33 K C 0.208 176.724 176.600 -0.140 0.000 1.026 33 K CA 0.246 56.434 56.287 -0.164 0.000 1.127 33 K CB 0.401 32.828 32.500 -0.122 0.000 0.871 33 K HN 0.235 nan 8.250 nan 0.000 0.507 34 Q N -0.436 119.275 119.800 -0.149 0.000 2.378 34 Q HA 0.359 4.699 4.340 -0.000 0.000 0.276 34 Q C 0.521 176.444 176.000 -0.128 0.000 1.083 34 Q CA -0.163 55.567 55.803 -0.122 0.000 0.856 34 Q CB 1.822 30.492 28.738 -0.113 0.000 1.383 34 Q HN 0.152 nan 8.270 nan 0.000 0.458 35 A N 0.711 123.477 122.820 -0.089 0.000 1.929 35 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 35 A C 0.773 178.299 177.584 -0.098 0.000 1.176 35 A CA 1.838 53.828 52.037 -0.079 0.000 0.628 35 A CB -0.031 18.947 19.000 -0.036 0.000 0.816 35 A HN 0.717 nan 8.150 nan 0.000 0.444 36 T N -2.801 111.683 114.554 -0.116 0.000 2.956 36 T HA 0.570 4.920 4.350 -0.000 0.000 0.312 36 T C -0.630 173.806 174.700 -0.441 0.000 1.151 36 T CA -0.150 61.824 62.100 -0.210 0.000 1.024 36 T CB 1.291 70.099 68.868 -0.101 0.000 1.140 36 T HN 0.970 nan 8.240 nan 0.000 0.473 37 V N -1.267 118.349 119.914 -0.498 0.000 3.158 37 V HA 1.004 5.124 4.120 -0.000 0.000 0.315 37 V C 1.051 176.711 176.094 -0.724 0.000 1.148 37 V CA -0.227 61.715 62.300 -0.597 0.000 1.042 37 V CB 0.844 32.447 31.823 -0.367 0.000 1.101 37 V HN 1.957 nan 8.190 nan 0.000 0.448 38 G N -0.185 108.180 108.800 -0.725 0.000 2.192 38 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.193 38 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.193 38 G C -0.369 174.035 174.900 -0.827 0.000 0.999 38 G CA 0.179 44.796 45.100 -0.805 0.000 0.659 38 G HN 1.948 nan 8.290 nan 0.000 0.503 39 Y N -0.064 120.027 120.300 -0.349 0.000 2.562 39 Y HA 0.833 5.383 4.550 -0.000 0.000 0.343 39 Y C 0.436 176.395 175.900 0.098 0.000 1.025 39 Y CA -2.416 55.617 58.100 -0.111 0.000 1.082 39 Y CB 0.702 39.126 38.460 -0.059 0.000 1.264 39 Y HN 0.107 nan 8.280 nan 0.000 0.478 40 L N 1.758 123.251 121.223 0.450 0.000 2.472 40 L HA 0.517 4.857 4.340 -0.000 0.000 0.260 40 L C 0.041 177.067 176.870 0.260 0.000 1.209 40 L CA -0.263 54.786 54.840 0.348 0.000 0.817 40 L CB 0.815 43.066 42.059 0.321 0.000 1.106 40 L HN 0.736 nan 8.230 nan 0.000 0.479 41 S N -0.617 115.205 115.700 0.203 0.000 2.549 41 S HA 0.629 5.098 4.470 -0.000 0.000 0.280 41 S C 0.120 174.785 174.600 0.109 0.000 1.109 41 S CA -0.166 58.121 58.200 0.146 0.000 0.905 41 S CB 1.826 65.123 63.200 0.161 0.000 1.081 41 S HN 1.050 nan 8.310 nan 0.000 0.477 60 Y N 0.970 121.321 120.300 0.086 0.000 2.516 60 Y HA 0.384 4.934 4.550 -0.000 0.000 0.291 60 Y C 0.476 176.402 175.900 0.043 0.000 1.131 60 Y CA 0.068 58.212 58.100 0.074 0.000 1.281 60 Y CB 0.398 38.924 38.460 0.110 0.000 1.013 60 Y HN 0.257 nan 8.280 nan 0.000 0.554 61 I N 0.700 121.074 120.570 -0.327 0.000 2.841 61 I HA 0.351 4.521 4.170 -0.000 0.000 0.298 61 I C -0.963 175.017 176.117 -0.229 0.000 1.304 61 I CA -0.982 60.187 61.300 -0.218 0.000 1.019 61 I CB 2.159 40.034 38.000 -0.209 0.000 1.282 61 I HN 0.150 nan 8.210 nan 0.000 0.432 62 T N 1.104 115.583 114.554 -0.126 0.000 2.902 62 T HA 0.400 4.750 4.350 -0.000 0.000 0.283 62 T C 0.662 175.296 174.700 -0.110 0.000 1.009 62 T CA -0.504 61.532 62.100 -0.107 0.000 1.051 62 T CB 1.838 70.673 68.868 -0.056 0.000 0.999 62 T HN 0.638 nan 8.240 nan 0.000 0.474 63 E N 0.488 120.621 120.200 -0.113 0.000 2.160 63 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 63 E C 1.891 178.448 176.600 -0.071 0.000 0.991 63 E CA 1.370 57.707 56.400 -0.105 0.000 0.810 63 E CB -0.076 29.564 29.700 -0.100 0.000 0.742 63 E HN 0.909 nan 8.360 nan 0.000 0.466 64 E N 0.110 120.277 120.200 -0.055 0.000 2.150 64 E HA -0.235 4.114 4.350 -0.000 0.000 0.193 64 E C 1.761 178.343 176.600 -0.031 0.000 0.985 64 E CA 0.981 57.359 56.400 -0.037 0.000 0.814 64 E CB 0.111 29.795 29.700 -0.027 0.000 0.752 64 E HN 0.108 nan 8.360 nan 0.000 0.466 65 E N 0.251 120.429 120.200 -0.037 0.000 2.072 65 E HA -0.149 4.200 4.350 -0.000 0.000 0.191 65 E C 1.935 178.520 176.600 -0.025 0.000 0.985 65 E CA 0.841 57.226 56.400 -0.025 0.000 0.801 65 E CB -0.138 29.547 29.700 -0.026 0.000 0.750 65 E HN 0.207 nan 8.360 nan 0.000 0.452 66 L N 0.580 121.778 121.223 -0.042 0.000 2.046 66 L HA -0.073 4.266 4.340 -0.000 0.000 0.208 66 L C 2.437 179.291 176.870 -0.026 0.000 1.077 66 L CA 1.662 56.480 54.840 -0.037 0.000 0.747 66 L CB -1.149 40.873 42.059 -0.062 0.000 0.896 66 L HN 0.204 nan 8.230 nan 0.000 0.432 67 R N -0.487 119.994 120.500 -0.031 0.000 2.073 67 R HA -0.155 4.184 4.340 -0.000 0.000 0.234 67 R C 2.329 178.623 176.300 -0.010 0.000 1.134 67 R CA 1.179 57.267 56.100 -0.021 0.000 0.952 67 R CB -0.334 29.950 30.300 -0.026 0.000 0.850 67 R HN 0.247 nan 8.270 nan 0.000 0.433 68 R N 1.072 121.566 120.500 -0.010 0.000 2.159 68 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 68 R C 1.074 177.376 176.300 0.003 0.000 1.131 68 R CA 1.400 57.499 56.100 -0.003 0.000 0.982 68 R CB 0.086 30.384 30.300 -0.002 0.000 0.868 68 R HN 0.286 nan 8.270 nan 0.000 0.453 69 Q N 0.608 120.409 119.800 0.003 0.000 2.225 69 Q HA 0.065 4.405 4.340 -0.000 0.000 0.222 69 Q C -0.772 175.236 176.000 0.014 0.000 0.887 69 Q CA -0.044 55.765 55.803 0.010 0.000 0.958 69 Q CB 0.455 29.200 28.738 0.011 0.000 1.058 69 Q HN 0.158 nan 8.270 nan 0.000 0.459 70 K N 0.572 120.979 120.400 0.012 0.000 3.311 70 K HA -0.200 4.120 4.320 -0.000 0.000 0.270 70 K C -0.761 175.850 176.600 0.019 0.000 0.927 70 K CA 0.605 56.903 56.287 0.017 0.000 0.706 70 K CB -1.484 31.031 32.500 0.024 0.000 1.418 70 K HN 0.363 nan 8.250 nan 0.000 0.459 71 I N 1.698 122.273 120.570 0.008 0.000 2.411 71 I HA 0.074 4.243 4.170 -0.000 0.000 0.284 71 I C 0.281 176.394 176.117 -0.008 0.000 1.012 71 I CA -0.694 60.609 61.300 0.006 0.000 1.119 71 I CB 1.603 39.602 38.000 -0.003 0.000 1.261 71 I HN 0.140 nan 8.210 nan 0.000 0.448 72 Q N 6.319 126.122 119.800 0.004 0.000 2.296 72 Q HA 0.309 4.649 4.340 -0.000 0.000 0.263 72 Q C -1.176 174.792 176.000 -0.052 0.000 1.026 72 Q CA -0.487 55.310 55.803 -0.010 0.000 0.912 72 Q CB 0.954 29.709 28.738 0.028 0.000 1.198 72 Q HN 0.411 nan 8.270 nan 0.000 0.407 73 L N 4.447 125.620 121.223 -0.084 0.000 2.259 73 L HA 0.260 4.599 4.340 -0.000 0.000 0.288 73 L C -0.486 176.275 176.870 -0.182 0.000 1.051 73 L CA 0.200 54.961 54.840 -0.131 0.000 0.824 73 L CB 0.387 42.367 42.059 -0.132 0.000 1.206 73 L HN 0.471 nan 8.230 nan 0.000 0.429 74 L N 5.249 126.316 121.223 -0.261 0.000 2.315 74 L HA 0.380 4.719 4.340 -0.000 0.000 0.278 74 L C -0.317 176.294 176.870 -0.432 0.000 1.088 74 L CA -0.403 54.201 54.840 -0.394 0.000 0.899 74 L CB 0.210 41.900 42.059 -0.616 0.000 1.277 74 L HN 0.437 nan 8.230 nan 0.000 0.431 75 L N 2.324 123.350 121.223 -0.328 0.000 2.472 75 L HA 0.452 4.792 4.340 -0.000 0.000 0.256 75 L C 1.349 178.037 176.870 -0.304 0.000 1.111 75 L CA -0.313 54.350 54.840 -0.294 0.000 0.800 75 L CB 0.144 42.074 42.059 -0.215 0.000 1.286 75 L HN 0.460 nan 8.230 nan 0.000 0.479 76 N N -0.818 117.738 118.700 -0.239 0.000 2.815 76 N HA -0.218 4.521 4.740 -0.000 0.000 0.247 76 N C -0.323 175.045 175.510 -0.238 0.000 1.030 76 N CA 1.041 53.973 53.050 -0.197 0.000 0.881 76 N CB -0.678 37.718 38.487 -0.152 0.000 1.134 76 N HN 0.568 nan 8.380 nan 0.000 0.582 77 R N 1.295 121.572 120.500 -0.372 0.000 2.295 77 R HA 0.328 4.668 4.340 -0.000 0.000 0.324 77 R C 0.081 176.205 176.300 -0.292 0.000 0.968 77 R CA -0.379 55.440 56.100 -0.468 0.000 0.837 77 R CB 1.700 31.291 30.300 -1.182 0.000 1.133 77 R HN 0.156 nan 8.270 nan 0.000 0.450 78 E N 3.373 123.498 120.200 -0.126 0.000 2.109 78 E HA 0.145 4.495 4.350 -0.000 0.000 0.278 78 E C -0.629 175.950 176.600 -0.035 0.000 0.954 78 E CA -0.636 55.712 56.400 -0.088 0.000 0.779 78 E CB 1.209 30.876 29.700 -0.054 0.000 1.093 78 E HN 0.247 nan 8.360 nan 0.000 0.401 79 V N 5.602 125.443 119.914 -0.120 0.000 2.529 79 V HA -0.036 4.084 4.120 -0.000 0.000 0.292 79 V C 1.141 177.167 176.094 -0.114 0.000 1.028 79 V CA 0.460 62.660 62.300 -0.166 0.000 1.074 79 V CB 0.951 32.488 31.823 -0.476 0.000 0.958 79 V HN 0.734 nan 8.190 nan 0.000 0.481 80 V N 1.825 121.705 119.914 -0.057 0.000 3.562 80 V HA 0.793 4.912 4.120 -0.000 0.000 0.270 80 V C 0.470 176.597 176.094 0.056 0.000 1.418 80 V CA 0.696 63.011 62.300 0.024 0.000 1.033 80 V CB 0.133 31.945 31.823 -0.019 0.000 0.820 80 V HN 0.916 nan 8.190 nan 0.000 0.441 84 V N 3.542 123.557 119.914 0.168 0.000 2.287 84 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 84 V C 2.356 178.500 176.094 0.084 0.000 1.053 84 V CA 2.662 65.059 62.300 0.161 0.000 1.027 84 V CB -0.302 31.589 31.823 0.114 0.000 0.646 84 V HN 0.653 nan 8.190 nan 0.000 0.447 85 E N 0.001 120.224 120.200 0.037 0.000 2.274 85 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 85 E C 1.486 178.061 176.600 -0.043 0.000 0.996 85 E CA 1.621 58.019 56.400 -0.003 0.000 0.840 85 E CB -0.413 29.282 29.700 -0.009 0.000 0.772 85 E HN 0.730 nan 8.360 nan 0.000 0.491 86 N N 0.464 119.131 118.700 -0.054 0.000 2.299 86 N HA 0.019 4.759 4.740 -0.000 0.000 0.187 86 N C -0.662 174.742 175.510 -0.177 0.000 1.099 86 N CA -0.038 52.950 53.050 -0.103 0.000 0.867 86 N CB 0.350 38.773 38.487 -0.107 0.000 0.974 86 N HN 0.046 nan 8.380 nan 0.000 0.477 87 Q N 0.284 119.960 119.800 -0.206 0.000 2.457 87 Q HA -0.181 4.158 4.340 -0.000 0.000 0.333 87 Q C -1.463 174.154 176.000 -0.638 0.000 1.448 87 Q CA 0.380 55.799 55.803 -0.640 0.000 0.891 87 Q CB -1.191 27.037 28.738 -0.849 0.000 1.142 87 Q HN 0.220 nan 8.270 nan 0.000 0.375 88 L N 0.581 121.791 121.223 -0.023 0.000 2.376 88 L HA 0.766 5.105 4.340 -0.000 0.000 0.258 88 L C -0.023 177.150 176.870 0.505 0.000 1.013 88 L CA -0.841 54.152 54.840 0.256 0.000 0.822 88 L CB 2.002 44.242 42.059 0.303 0.000 1.388 88 L HN 0.378 nan 8.230 nan 0.000 0.413 89 I N -1.165 119.662 120.570 0.428 0.000 2.969 89 I HA 1.014 5.183 4.170 -0.000 0.000 0.307 89 I C -0.946 175.036 176.117 -0.225 0.000 1.149 89 I CA -0.943 60.471 61.300 0.191 0.000 1.008 89 I CB 2.398 40.526 38.000 0.213 0.000 1.232 89 I HN 0.576 nan 8.210 nan 0.000 0.435 90 A N 3.092 125.559 122.820 -0.588 0.000 2.374 90 A HA 0.822 5.142 4.320 -0.000 0.000 0.305 90 A C -1.495 175.813 177.584 -0.461 0.000 1.053 90 A CA -0.453 50.977 52.037 -1.011 0.000 0.726 90 A CB 0.820 18.637 19.000 -1.971 0.000 1.229 90 A HN 0.913 nan 8.150 nan 0.000 0.431 91 W N 0.512 121.585 121.300 -0.378 0.000 2.820 91 W HA 0.789 5.449 4.660 -0.000 0.000 0.350 91 W C -0.499 175.891 176.519 -0.215 0.000 1.116 91 W CA -1.005 56.180 57.345 -0.267 0.000 1.146 91 W CB 1.132 30.450 29.460 -0.237 0.000 1.433 91 W HN 0.613 nan 8.180 nan 0.000 0.561 92 T N 2.555 117.234 114.554 0.209 0.000 2.912 92 T HA 0.383 4.733 4.350 -0.000 0.000 0.326 92 T C -1.030 173.746 174.700 0.126 0.000 1.080 92 T CA -0.694 61.478 62.100 0.121 0.000 1.000 92 T CB -0.093 68.793 68.868 0.030 0.000 1.008 92 T HN 0.609 nan 8.240 nan 0.000 0.473 93 R N 3.869 124.476 120.500 0.177 0.000 2.387 93 R HA 0.385 4.725 4.340 -0.000 0.000 0.314 93 R C -0.091 176.241 176.300 0.054 0.000 0.958 93 R CA -0.477 55.672 56.100 0.080 0.000 0.846 93 R CB 0.423 30.772 30.300 0.082 0.000 1.147 93 R HN 0.764 nan 8.270 nan 0.000 0.447 94 K N 3.662 124.073 120.400 0.018 0.000 3.148 94 K HA -0.245 4.075 4.320 -0.000 0.000 0.267 94 K C -0.544 176.068 176.600 0.021 0.000 0.996 94 K CA 1.314 57.609 56.287 0.014 0.000 0.737 94 K CB -0.995 31.515 32.500 0.016 0.000 1.308 94 K HN 0.954 nan 8.250 nan 0.000 0.470 95 E N -1.777 118.435 120.200 0.020 0.000 3.673 95 E HA -0.227 4.123 4.350 -0.000 0.000 0.309 95 E C -0.359 176.256 176.600 0.026 0.000 0.819 95 E CA 1.287 57.699 56.400 0.020 0.000 1.111 95 E CB -0.362 29.347 29.700 0.015 0.000 1.561 95 E HN 0.380 nan 8.360 nan 0.000 0.450 96 E N 0.919 121.141 120.200 0.037 0.000 2.165 96 E HA 0.260 4.610 4.350 -0.000 0.000 0.266 96 E C -0.504 176.114 176.600 0.029 0.000 0.889 96 E CA -0.431 55.990 56.400 0.036 0.000 0.756 96 E CB 1.658 31.384 29.700 0.042 0.000 1.131 96 E HN 0.200 nan 8.360 nan 0.000 0.411 97 Q N 2.055 121.853 119.800 -0.002 0.000 2.394 97 Q HA 0.159 4.499 4.340 -0.000 0.000 0.248 97 Q C -0.834 175.080 176.000 -0.143 0.000 0.992 97 Q CA 0.056 55.809 55.803 -0.083 0.000 0.888 97 Q CB 0.702 29.405 28.738 -0.059 0.000 1.257 97 Q HN 0.247 nan 8.270 nan 0.000 0.462 98 Q N 2.298 121.850 119.800 -0.414 0.000 2.295 98 Q HA 0.361 4.701 4.340 -0.000 0.000 0.268 98 Q C -2.357 173.147 176.000 -0.828 0.000 1.010 98 Q CA -0.315 55.187 55.803 -0.501 0.000 0.856 98 Q CB 0.909 29.312 28.738 -0.558 0.000 1.349 98 Q HN 0.606 nan 8.270 nan 0.000 0.412 99 W N 2.986 124.039 121.300 -0.412 0.000 2.512 99 W HA 0.646 5.305 4.660 -0.000 0.000 0.335 99 W C -0.855 175.510 176.519 -0.256 0.000 1.088 99 W CA -0.266 56.892 57.345 -0.311 0.000 1.236 99 W CB 1.127 30.495 29.460 -0.153 0.000 1.307 99 W HN 0.561 nan 8.180 nan 0.000 0.567 100 Y N 1.800 122.016 120.300 -0.139 0.000 2.470 100 Y HA 0.457 5.006 4.550 -0.000 0.000 0.341 100 Y C 0.093 176.056 175.900 0.105 0.000 1.021 100 Y CA -1.335 56.722 58.100 -0.070 0.000 1.025 100 Y CB 1.570 39.951 38.460 -0.131 0.000 1.266 100 Y HN 0.418 nan 8.280 nan 0.000 0.448 101 S N 4.258 119.871 115.700 -0.145 0.000 2.713 101 S HA 0.818 5.288 4.470 -0.000 0.000 0.283 101 S C -1.307 173.233 174.600 -0.101 0.000 1.161 101 S CA -0.315 57.801 58.200 -0.140 0.000 0.999 101 S CB 1.779 64.863 63.200 -0.193 0.000 1.039 101 S HN 0.752 nan 8.310 nan 0.000 0.548 102 Y N -2.116 118.154 120.300 -0.050 0.000 2.592 102 Y HA 0.594 5.144 4.550 -0.000 0.000 0.334 102 Y C -0.523 175.375 175.900 -0.003 0.000 1.136 102 Y CA -1.143 56.945 58.100 -0.020 0.000 1.042 102 Y CB 0.448 38.948 38.460 0.066 0.000 1.325 102 Y HN 0.456 nan 8.280 nan 0.000 0.457 103 D N 0.674 121.198 120.400 0.207 0.000 2.323 103 D HA 0.097 4.737 4.640 -0.000 0.000 0.218 103 D C -0.319 176.161 176.300 0.299 0.000 0.973 103 D CA 1.069 55.150 54.000 0.135 0.000 0.890 103 D CB 0.494 41.315 40.800 0.035 0.000 1.011 103 D HN 0.321 nan 8.370 nan 0.000 0.499 104 K N 0.800 121.398 120.400 0.330 0.000 2.443 104 K HA 0.426 4.746 4.320 -0.000 0.000 0.252 104 K C -1.099 175.591 176.600 0.149 0.000 0.933 104 K CA -0.828 55.632 56.287 0.289 0.000 0.792 104 K CB 2.827 35.406 32.500 0.131 0.000 1.185 104 K HN -0.067 nan 8.250 nan 0.000 0.425 105 L N 3.829 125.044 121.223 -0.013 0.000 2.349 105 L HA 0.558 4.898 4.340 -0.000 0.000 0.278 105 L C -1.130 175.758 176.870 0.031 0.000 0.996 105 L CA -0.442 54.221 54.840 -0.295 0.000 0.825 105 L CB 1.040 42.470 42.059 -1.049 0.000 1.243 105 L HN 0.583 nan 8.230 nan 0.000 0.412 106 I N 6.423 127.016 120.570 0.038 0.000 2.354 106 I HA 0.300 4.469 4.170 -0.000 0.000 0.286 106 I C -0.640 175.519 176.117 0.070 0.000 1.007 106 I CA -0.530 60.833 61.300 0.104 0.000 1.167 106 I CB 1.238 39.273 38.000 0.057 0.000 1.320 106 I HN 0.431 nan 8.210 nan 0.000 0.458 107 L N 6.551 127.833 121.223 0.098 0.000 2.325 107 L HA 0.459 4.798 4.340 -0.000 0.000 0.284 107 L C 0.757 177.687 176.870 0.100 0.000 1.089 107 L CA -0.097 54.811 54.840 0.113 0.000 0.836 107 L CB 0.770 42.918 42.059 0.147 0.000 1.184 107 L HN 0.726 nan 8.230 nan 0.000 0.444 108 A N 1.761 124.631 122.820 0.083 0.000 2.812 108 A HA 0.193 4.513 4.320 -0.000 0.000 0.294 108 A C 1.063 178.695 177.584 0.081 0.000 1.014 108 A CA -0.265 51.816 52.037 0.074 0.000 1.024 108 A CB 0.304 19.335 19.000 0.051 0.000 1.162 108 A HN 0.650 nan 8.150 nan 0.000 0.511 109 T N 0.317 114.942 114.554 0.118 0.000 3.113 109 T HA 0.331 4.681 4.350 -0.000 0.000 0.263 109 T C 1.346 176.125 174.700 0.132 0.000 1.143 109 T CA 1.769 63.949 62.100 0.132 0.000 1.090 109 T CB -0.501 68.520 68.868 0.256 0.000 0.922 109 T HN 1.744 nan 8.240 nan 0.000 0.521 110 G N 0.680 109.562 108.800 0.136 0.000 2.641 110 G HA2 0.065 4.025 3.960 -0.000 0.000 0.254 110 G HA3 0.065 4.025 3.960 -0.000 0.000 0.254 110 G C -0.186 174.821 174.900 0.179 0.000 1.315 110 G CA -0.405 44.788 45.100 0.155 0.000 0.907 110 G HN 1.089 nan 8.290 nan 0.000 0.572 111 A N -1.230 121.709 122.820 0.197 0.000 2.446 111 A HA 0.864 5.184 4.320 -0.000 0.000 0.282 111 A C 0.405 178.125 177.584 0.226 0.000 1.102 111 A CA 0.853 53.019 52.037 0.214 0.000 0.737 111 A CB 1.232 20.391 19.000 0.265 0.000 1.212 111 A HN 2.378 nan 8.150 nan 0.000 0.434 112 S N 1.228 117.068 115.700 0.234 0.000 2.817 112 S HA 0.144 4.614 4.470 -0.000 0.000 0.262 112 S C 0.396 175.219 174.600 0.372 0.000 1.051 112 S CA -0.002 58.385 58.200 0.310 0.000 1.185 112 S CB -0.334 62.997 63.200 0.217 0.000 1.152 112 S HN 0.780 nan 8.310 nan 0.000 0.653 113 Q N 1.293 121.263 119.800 0.285 0.000 2.313 113 Q HA 0.319 4.659 4.340 -0.000 0.000 0.266 113 Q C -1.283 174.923 176.000 0.343 0.000 0.989 113 Q CA -0.524 55.447 55.803 0.281 0.000 0.890 113 Q CB 0.344 29.192 28.738 0.183 0.000 1.200 113 Q HN 0.422 nan 8.270 nan 0.000 0.396 114 F N 4.191 124.252 119.950 0.185 0.000 2.404 114 F HA 0.295 4.821 4.527 -0.000 0.000 0.358 114 F C -0.808 175.007 175.800 0.026 0.000 1.120 114 F CA -0.546 57.490 58.000 0.060 0.000 1.144 114 F CB 0.747 39.728 39.000 -0.032 0.000 1.133 114 F HN 0.429 nan 8.300 nan 0.000 0.495 115 S N 4.000 119.440 115.700 -0.433 0.000 2.774 115 S HA 0.553 5.022 4.470 -0.000 0.000 0.297 115 S C -0.452 173.867 174.600 -0.468 0.000 1.143 115 S CA -0.626 57.333 58.200 -0.400 0.000 1.090 115 S CB 1.306 64.431 63.200 -0.125 0.000 1.019 115 S HN 0.731 nan 8.310 nan 0.000 0.482 116 T N 1.339 115.519 114.554 -0.623 0.000 2.907 116 T HA 0.465 4.815 4.350 -0.000 0.000 0.290 116 T C -0.310 174.282 174.700 -0.180 0.000 1.066 116 T CA -0.446 61.440 62.100 -0.358 0.000 1.012 116 T CB 1.768 70.362 68.868 -0.458 0.000 1.184 116 T HN 0.475 nan 8.240 nan 0.000 0.522 117 Q N 1.523 121.283 119.800 -0.066 0.000 2.188 117 Q HA 0.365 4.705 4.340 -0.000 0.000 0.212 117 Q C -0.238 175.755 176.000 -0.011 0.000 0.846 117 Q CA -0.016 55.765 55.803 -0.036 0.000 0.989 117 Q CB 0.118 28.849 28.738 -0.011 0.000 1.114 117 Q HN 0.610 nan 8.270 nan 0.000 0.488 118 I N 1.728 122.297 120.570 -0.002 0.000 2.352 118 I HA 0.168 4.338 4.170 -0.000 0.000 0.290 118 I C 0.737 176.864 176.117 0.015 0.000 1.036 118 I CA -0.346 60.972 61.300 0.029 0.000 1.336 118 I CB 0.719 38.776 38.000 0.096 0.000 1.407 118 I HN -0.173 nan 8.210 nan 0.000 0.497 119 R N 5.333 125.837 120.500 0.007 0.000 2.442 119 R HA 0.244 4.584 4.340 -0.000 0.000 0.291 119 R C 0.932 177.238 176.300 0.011 0.000 1.069 119 R CA 0.807 56.909 56.100 0.003 0.000 1.022 119 R CB 0.481 30.778 30.300 -0.004 0.000 0.976 119 R HN 0.957 nan 8.270 nan 0.000 0.443 120 G N 2.684 111.493 108.800 0.015 0.000 2.160 120 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.251 120 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.251 120 G C 0.586 175.506 174.900 0.034 0.000 1.008 120 G CA 0.699 45.809 45.100 0.018 0.000 0.724 120 G HN 0.777 nan 8.290 nan 0.000 0.514 121 S N -0.211 115.527 115.700 0.063 0.000 2.555 121 S HA -0.033 4.437 4.470 -0.000 0.000 0.230 121 S C 1.805 176.461 174.600 0.094 0.000 0.978 121 S CA 1.313 59.580 58.200 0.111 0.000 0.934 121 S CB 0.035 63.360 63.200 0.208 0.000 0.766 121 S HN 0.874 nan 8.310 nan 0.000 0.533 122 Q N 1.521 121.364 119.800 0.072 0.000 2.282 122 Q HA 0.154 4.494 4.340 -0.000 0.000 0.205 122 Q C -0.363 175.641 176.000 0.007 0.000 0.915 122 Q CA 0.106 55.937 55.803 0.046 0.000 0.949 122 Q CB -1.330 27.442 28.738 0.057 0.000 1.035 122 Q HN 0.297 nan 8.270 nan 0.000 0.484 123 T N 1.944 116.496 114.554 -0.003 0.000 2.930 123 T HA 0.037 4.386 4.350 -0.000 0.000 0.306 123 T C 0.731 175.414 174.700 -0.029 0.000 1.045 123 T CA -0.044 62.048 62.100 -0.012 0.000 1.134 123 T CB 0.967 69.829 68.868 -0.011 0.000 0.961 123 T HN 0.318 nan 8.240 nan 0.000 0.545 124 E N 1.324 121.511 120.200 -0.021 0.000 2.418 124 E HA -0.021 4.329 4.350 -0.000 0.000 0.197 124 E C 1.598 178.179 176.600 -0.031 0.000 1.026 124 E CA 0.695 57.080 56.400 -0.025 0.000 0.862 124 E CB 0.147 29.840 29.700 -0.013 0.000 0.799 124 E HN 0.459 nan 8.360 nan 0.000 0.518 125 K N -0.128 120.256 120.400 -0.027 0.000 2.487 125 K HA 0.032 4.351 4.320 -0.000 0.000 0.192 125 K C -0.188 176.394 176.600 -0.030 0.000 1.027 125 K CA -0.036 56.236 56.287 -0.025 0.000 1.054 125 K CB 0.348 32.838 32.500 -0.016 0.000 0.824 125 K HN -0.002 nan 8.250 nan 0.000 0.510 126 L N 1.924 123.120 121.223 -0.044 0.000 2.297 126 L HA 0.284 4.623 4.340 -0.000 0.000 0.277 126 L C -0.866 175.940 176.870 -0.106 0.000 1.040 126 L CA -0.426 54.384 54.840 -0.049 0.000 0.867 126 L CB 0.432 42.468 42.059 -0.038 0.000 1.244 126 L HN -0.062 nan 8.230 nan 0.000 0.433 127 L N 4.591 125.758 121.223 -0.094 0.000 2.410 127 L HA 0.233 4.573 4.340 -0.000 0.000 0.273 127 L C 0.372 177.135 176.870 -0.178 0.000 1.152 127 L CA -0.041 54.720 54.840 -0.131 0.000 0.855 127 L CB 0.247 42.235 42.059 -0.118 0.000 1.129 127 L HN 0.533 nan 8.230 nan 0.000 0.463 128 K N 3.677 123.891 120.400 -0.309 0.000 2.300 128 K HA 0.132 4.451 4.320 -0.000 0.000 0.264 128 K C 0.505 176.896 176.600 -0.349 0.000 1.083 128 K CA -0.296 55.701 56.287 -0.483 0.000 0.958 128 K CB 0.447 32.311 32.500 -1.060 0.000 1.318 128 K HN 0.410 nan 8.250 nan 0.000 0.448 129 Y N 2.066 122.252 120.300 -0.191 0.000 1.949 129 Y HA -0.533 4.017 4.550 -0.000 0.000 0.232 129 Y C 2.380 178.263 175.900 -0.028 0.000 1.205 129 Y CA 1.915 59.966 58.100 -0.082 0.000 1.037 129 Y CB -0.033 38.421 38.460 -0.010 0.000 0.849 129 Y HN 0.477 nan 8.280 nan 0.000 0.517 130 K N 0.595 121.114 120.400 0.198 0.000 2.089 130 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 130 K C 1.556 178.411 176.600 0.424 0.000 1.048 130 K CA 2.197 58.639 56.287 0.258 0.000 0.926 130 K CB -0.953 31.739 32.500 0.321 0.000 0.714 130 K HN 0.548 nan 8.250 nan 0.000 0.448 131 F N 0.196 120.209 119.950 0.106 0.000 2.641 131 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 131 F C 0.528 176.362 175.800 0.056 0.000 1.146 131 F CA -1.087 56.951 58.000 0.062 0.000 1.464 131 F CB -0.198 38.820 39.000 0.029 0.000 1.101 131 F HN -0.057 nan 8.300 nan 0.000 0.585 132 L N 0.626 122.003 121.223 0.256 0.000 2.543 132 L HA -0.025 4.314 4.340 -0.000 0.000 0.285 132 L C 0.427 177.368 176.870 0.117 0.000 1.236 132 L CA 0.763 55.694 54.840 0.152 0.000 0.871 132 L CB 0.533 42.698 42.059 0.177 0.000 1.121 132 L HN -0.013 nan 8.230 nan 0.000 0.501 139 V N 2.434 122.329 119.914 -0.031 0.000 2.567 139 V HA 0.504 4.624 4.120 -0.000 0.000 0.289 139 V C -1.696 174.386 176.094 -0.021 0.000 1.049 139 V CA -1.173 61.111 62.300 -0.026 0.000 0.969 139 V CB 1.345 33.148 31.823 -0.034 0.000 0.995 139 V HN 0.500 nan 8.190 nan 0.000 0.471 140 P HA -0.222 nan 4.420 nan 0.000 0.216 140 P C 1.647 178.939 177.300 -0.013 0.000 1.167 140 P CA 1.819 64.912 63.100 -0.012 0.000 0.914 140 P CB 0.019 31.713 31.700 -0.010 0.000 0.793 141 L N -1.207 120.006 121.223 -0.016 0.000 2.043 141 L HA -0.193 4.146 4.340 -0.000 0.000 0.212 141 L C 2.204 179.064 176.870 -0.018 0.000 1.075 141 L CA 1.883 56.712 54.840 -0.017 0.000 0.752 141 L CB -1.253 40.793 42.059 -0.021 0.000 0.891 141 L HN -0.076 nan 8.230 nan 0.000 0.432 142 L N -1.211 119.997 121.223 -0.024 0.000 2.072 142 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 142 L C 2.485 179.348 176.870 -0.013 0.000 1.079 142 L CA 1.185 56.011 54.840 -0.024 0.000 0.752 142 L CB -0.610 41.426 42.059 -0.038 0.000 0.906 142 L HN 0.311 nan 8.230 nan 0.000 0.436 143 E N 0.323 120.517 120.200 -0.011 0.000 2.110 143 E HA -0.173 4.176 4.350 -0.000 0.000 0.193 143 E C 1.328 177.926 176.600 -0.003 0.000 0.988 143 E CA 0.895 57.292 56.400 -0.004 0.000 0.804 143 E CB -0.027 29.671 29.700 -0.004 0.000 0.745 143 E HN 0.449 nan 8.360 nan 0.000 0.458 144 N N 0.431 119.129 118.700 -0.005 0.000 2.449 144 N HA 0.027 4.766 4.740 -0.000 0.000 0.191 144 N C -0.376 175.133 175.510 -0.002 0.000 1.161 144 N CA 0.215 53.264 53.050 -0.003 0.000 0.863 144 N CB 0.607 39.091 38.487 -0.004 0.000 0.980 144 N HN -0.100 nan 8.380 nan 0.000 0.458 145 S N 0.319 116.018 115.700 -0.002 0.000 2.578 145 S HA 0.282 4.752 4.470 -0.000 0.000 0.283 145 S C 0.954 175.556 174.600 0.005 0.000 1.195 145 S CA -0.470 57.731 58.200 0.002 0.000 1.050 145 S CB 2.150 65.350 63.200 -0.000 0.000 1.012 145 S HN 0.108 nan 8.310 nan 0.000 0.511 146 Q N 0.763 120.568 119.800 0.010 0.000 2.442 146 Q HA 0.251 4.591 4.340 -0.000 0.000 0.228 146 Q C -0.092 175.920 176.000 0.019 0.000 0.902 146 Q CA 0.700 56.510 55.803 0.011 0.000 0.933 146 Q CB 0.611 29.356 28.738 0.012 0.000 1.071 146 Q HN 0.561 nan 8.270 nan 0.000 0.562 147 T N 0.588 115.161 114.554 0.033 0.000 2.812 147 T HA 0.643 4.993 4.350 -0.000 0.000 0.282 147 T C -1.159 173.579 174.700 0.064 0.000 0.990 147 T CA -0.488 61.650 62.100 0.064 0.000 0.960 147 T CB 1.657 70.583 68.868 0.096 0.000 0.948 147 T HN -0.193 nan 8.240 nan 0.000 0.438 148 V N 2.177 122.131 119.914 0.067 0.000 2.735 148 V HA 0.835 4.954 4.120 -0.000 0.000 0.310 148 V C 0.043 176.195 176.094 0.096 0.000 1.061 148 V CA -1.166 61.167 62.300 0.056 0.000 0.913 148 V CB 1.866 33.697 31.823 0.013 0.000 1.005 148 V HN 1.050 nan 8.190 nan 0.000 0.428 149 A N 3.573 126.467 122.820 0.122 0.000 2.310 149 A HA 0.823 5.143 4.320 -0.000 0.000 0.299 149 A C -0.666 177.006 177.584 0.146 0.000 1.147 149 A CA -0.461 51.704 52.037 0.213 0.000 0.818 149 A CB 1.148 20.321 19.000 0.289 0.000 1.096 149 A HN 0.765 nan 8.150 nan 0.000 0.495 150 V N 3.981 123.985 119.914 0.150 0.000 2.443 150 V HA 0.283 4.402 4.120 -0.000 0.000 0.293 150 V C -0.454 175.740 176.094 0.167 0.000 1.021 150 V CA -0.090 62.264 62.300 0.091 0.000 0.848 150 V CB 1.321 33.150 31.823 0.010 0.000 0.998 150 V HN 0.743 nan 8.190 nan 0.000 0.424 151 I N 4.920 125.565 120.570 0.126 0.000 2.287 151 I HA 0.685 4.855 4.170 -0.000 0.000 0.290 151 I C 0.774 176.867 176.117 -0.041 0.000 1.069 151 I CA 0.066 61.422 61.300 0.094 0.000 1.237 151 I CB 0.939 38.945 38.000 0.009 0.000 1.418 151 I HN 0.862 nan 8.210 nan 0.000 0.481 152 G N 4.366 113.202 108.800 0.059 0.000 3.226 152 G HA2 0.131 4.090 3.960 -0.000 0.000 0.685 152 G HA3 0.131 4.090 3.960 -0.000 0.000 0.685 152 G C -0.334 174.636 174.900 0.117 0.000 1.207 152 G CA -0.345 44.789 45.100 0.056 0.000 0.877 152 G HN 0.810 nan 8.290 nan 0.000 0.585 153 A N 1.431 124.359 122.820 0.180 0.000 2.630 153 A HA 0.769 5.089 4.320 -0.000 0.000 0.290 153 A C 1.430 179.148 177.584 0.224 0.000 1.267 153 A CA 1.180 53.356 52.037 0.232 0.000 0.950 153 A CB -0.170 19.047 19.000 0.362 0.000 1.144 153 A HN 2.092 nan 8.150 nan 0.000 0.527 154 G N -0.011 108.902 108.800 0.190 0.000 2.508 154 G HA2 0.399 4.359 3.960 -0.000 0.000 0.278 154 G HA3 0.399 4.359 3.960 -0.000 0.000 0.278 154 G C -1.279 173.723 174.900 0.170 0.000 1.389 154 G CA -0.891 44.337 45.100 0.213 0.000 1.050 154 G HN 0.100 nan 8.290 nan 0.000 0.522 155 P HA -0.086 nan 4.420 nan 0.000 0.216 155 P C 1.979 179.319 177.300 0.066 0.000 1.153 155 P CA 0.967 64.096 63.100 0.047 0.000 0.858 155 P CB 0.082 31.758 31.700 -0.040 0.000 0.789 156 I N -1.279 119.328 120.570 0.060 0.000 2.226 156 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 156 I C 1.736 177.972 176.117 0.199 0.000 1.100 156 I CA 0.851 62.172 61.300 0.035 0.000 1.374 156 I CB -1.307 36.689 38.000 -0.008 0.000 1.057 156 I HN -0.012 nan 8.210 nan 0.000 0.413 160 A N 1.634 124.712 122.820 0.431 0.000 1.898 160 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 160 A C 2.003 179.692 177.584 0.175 0.000 1.181 160 A CA 1.369 53.574 52.037 0.279 0.000 0.620 160 A CB -0.620 18.439 19.000 0.099 0.000 0.819 160 A HN 0.320 nan 8.150 nan 0.000 0.442 161 I N -0.343 120.298 120.570 0.118 0.000 2.264 161 I HA -0.282 3.887 4.170 -0.000 0.000 0.248 161 I C 2.228 178.366 176.117 0.035 0.000 1.111 161 I CA 1.913 63.236 61.300 0.038 0.000 1.382 161 I CB -0.431 37.579 38.000 0.016 0.000 1.060 161 I HN 0.383 nan 8.210 nan 0.000 0.418 162 D N 0.697 121.124 120.400 0.045 0.000 2.084 162 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 162 D C 2.001 178.229 176.300 -0.119 0.000 0.990 162 D CA 1.663 55.617 54.000 -0.077 0.000 0.826 162 D CB -0.072 40.622 40.800 -0.177 0.000 0.971 162 D HN 0.222 nan 8.370 nan 0.000 0.453 163 F N -0.097 119.865 119.950 0.019 0.000 2.325 163 F HA 0.062 4.589 4.527 -0.000 0.000 0.299 163 F C 2.076 177.868 175.800 -0.013 0.000 1.090 163 F CA 0.438 58.444 58.000 0.010 0.000 1.392 163 F CB -0.078 38.937 39.000 0.024 0.000 1.053 163 F HN 0.012 nan 8.300 nan 0.000 0.521 164 L N -1.081 120.227 121.223 0.142 0.000 2.179 164 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 164 L C 2.205 179.083 176.870 0.015 0.000 1.096 164 L CA 0.412 55.285 54.840 0.055 0.000 0.779 164 L CB -0.494 41.575 42.059 0.015 0.000 0.922 164 L HN -0.048 nan 8.230 nan 0.000 0.443 165 V N -0.521 119.390 119.914 -0.005 0.000 2.667 165 V HA -0.147 3.973 4.120 -0.000 0.000 0.252 165 V C 1.516 177.595 176.094 -0.024 0.000 1.065 165 V CA 1.105 63.388 62.300 -0.028 0.000 1.083 165 V CB -0.443 31.356 31.823 -0.041 0.000 0.692 165 V HN 0.333 nan 8.190 nan 0.000 0.468 169 K N 1.006 121.398 120.400 -0.014 0.000 2.123 169 K HA 0.405 4.724 4.320 -0.000 0.000 0.248 169 K C 0.127 176.707 176.600 -0.034 0.000 0.969 169 K CA -0.543 55.735 56.287 -0.015 0.000 0.882 169 K CB 1.526 34.021 32.500 -0.009 0.000 1.080 169 K HN -0.082 nan 8.250 nan 0.000 0.441 170 T N 1.115 115.651 114.554 -0.029 0.000 2.856 170 T HA 0.333 4.682 4.350 -0.000 0.000 0.292 170 T C -0.198 174.458 174.700 -0.074 0.000 0.980 170 T CA -0.479 61.585 62.100 -0.060 0.000 1.091 170 T CB 0.668 69.520 68.868 -0.026 0.000 0.936 170 T HN 0.139 nan 8.240 nan 0.000 0.503 171 V N 4.467 124.271 119.914 -0.183 0.000 2.540 171 V HA 0.359 4.479 4.120 -0.000 0.000 0.302 171 V C -0.379 175.469 176.094 -0.410 0.000 1.035 171 V CA -0.951 61.222 62.300 -0.211 0.000 0.873 171 V CB 1.614 33.304 31.823 -0.221 0.000 0.992 171 V HN 0.836 nan 8.190 nan 0.000 0.428 172 H N 3.019 121.961 119.070 -0.214 0.000 2.551 172 H HA 0.528 5.083 4.556 -0.000 0.000 0.321 172 H C -0.988 174.062 175.328 -0.462 0.000 1.028 172 H CA -0.275 55.583 56.048 -0.316 0.000 1.215 172 H CB 2.172 31.869 29.762 -0.108 0.000 1.414 172 H HN 0.423 nan 8.280 nan 0.000 0.480 173 V N 5.732 125.271 119.914 -0.626 0.000 2.370 173 V HA 0.235 4.354 4.120 -0.000 0.000 0.283 173 V C -0.355 175.385 176.094 -0.589 0.000 1.023 173 V CA -0.620 61.369 62.300 -0.519 0.000 0.857 173 V CB 0.758 32.230 31.823 -0.584 0.000 0.985 173 V HN 0.464 nan 8.190 nan 0.000 0.443 174 F N 3.131 123.095 119.950 0.022 0.000 2.426 174 F HA 0.714 5.240 4.527 -0.000 0.000 0.348 174 F C 0.175 176.012 175.800 0.061 0.000 1.124 174 F CA -0.547 57.487 58.000 0.057 0.000 1.008 174 F CB 1.763 40.798 39.000 0.058 0.000 1.139 174 F HN 0.489 nan 8.300 nan 0.000 0.452 175 E N 0.591 120.929 120.200 0.229 0.000 2.290 175 E HA 0.313 4.663 4.350 -0.000 0.000 0.274 175 E C 0.141 176.920 176.600 0.298 0.000 0.889 175 E CA -0.468 56.099 56.400 0.278 0.000 0.760 175 E CB 1.725 31.673 29.700 0.412 0.000 1.206 175 E HN 0.388 nan 8.360 nan 0.000 0.419 176 S N 4.306 120.146 115.700 0.234 0.000 2.436 176 S HA 0.092 4.562 4.470 -0.000 0.000 0.228 176 S C 0.988 175.706 174.600 0.197 0.000 1.014 176 S CA 0.189 58.507 58.200 0.197 0.000 0.950 176 S CB -0.264 63.024 63.200 0.147 0.000 0.784 176 S HN 0.470 nan 8.310 nan 0.000 0.504 177 L N 1.099 122.445 121.223 0.205 0.000 2.543 177 L HA 0.333 4.672 4.340 -0.000 0.000 0.231 177 L C 1.940 178.895 176.870 0.143 0.000 1.194 177 L CA -0.456 54.477 54.840 0.154 0.000 0.823 177 L CB 0.263 42.391 42.059 0.116 0.000 1.374 177 L HN 0.118 nan 8.230 nan 0.000 0.507 178 E N 0.092 120.295 120.200 0.006 0.000 2.208 178 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 178 E C -0.266 175.958 176.600 -0.626 0.000 0.988 178 E CA 0.659 56.968 56.400 -0.152 0.000 0.828 178 E CB 0.079 29.707 29.700 -0.120 0.000 0.763 178 E HN 0.583 nan 8.360 nan 0.000 0.478 179 N N -0.199 118.091 118.700 -0.683 0.000 3.039 179 N HA 0.157 4.897 4.740 -0.000 0.000 0.257 179 N C -0.734 174.489 175.510 -0.479 0.000 1.497 179 N CA -0.764 51.579 53.050 -1.179 0.000 0.861 179 N CB 1.010 39.128 38.487 -0.615 0.000 1.479 179 N HN -0.109 nan 8.380 nan 0.000 0.547 180 L N -1.675 119.403 121.223 -0.243 0.000 2.456 180 L HA 0.386 4.726 4.340 -0.000 0.000 0.272 180 L C 0.857 177.805 176.870 0.131 0.000 1.189 180 L CA -0.408 54.523 54.840 0.151 0.000 0.846 180 L CB -0.339 41.792 42.059 0.119 0.000 1.111 180 L HN 0.669 nan 8.230 nan 0.000 0.475 181 L N 1.240 122.602 121.223 0.231 0.000 3.739 181 L HA -0.189 4.150 4.340 -0.000 0.000 0.442 181 L C -1.104 175.961 176.870 0.325 0.000 1.241 181 L CA 0.011 55.053 54.840 0.336 0.000 0.819 181 L CB -1.360 40.947 42.059 0.413 0.000 1.679 181 L HN 0.755 nan 8.230 nan 0.000 0.889 182 P HA -0.221 nan 4.420 nan 0.000 0.216 182 P C 1.140 178.462 177.300 0.038 0.000 1.150 182 P CA 1.532 64.690 63.100 0.096 0.000 0.843 182 P CB 0.121 31.869 31.700 0.080 0.000 0.787 183 K N -1.893 118.496 120.400 -0.018 0.000 2.486 183 K HA -0.036 4.284 4.320 -0.000 0.000 0.194 183 K C 1.460 177.743 176.600 -0.527 0.000 1.033 183 K CA 0.853 56.970 56.287 -0.283 0.000 1.004 183 K CB -0.172 32.078 32.500 -0.418 0.000 0.798 183 K HN 0.307 nan 8.250 nan 0.000 0.495 184 Y N -1.562 118.695 120.300 -0.072 0.000 2.526 184 Y HA 0.246 4.796 4.550 -0.000 0.000 0.265 184 Y C 0.281 175.835 175.900 -0.576 0.000 1.092 184 Y CA -0.428 57.495 58.100 -0.295 0.000 1.277 184 Y CB 0.738 39.040 38.460 -0.263 0.000 1.228 184 Y HN -0.192 nan 8.280 nan 0.000 0.507 185 F N 0.161 120.162 119.950 0.084 0.000 2.588 185 F HA 0.388 4.915 4.527 -0.000 0.000 0.314 185 F C -0.413 175.360 175.800 -0.045 0.000 1.069 185 F CA -1.559 56.446 58.000 0.007 0.000 0.931 185 F CB 1.272 40.269 39.000 -0.006 0.000 1.260 185 F HN -0.275 nan 8.300 nan 0.000 0.465 186 D N 1.260 121.743 120.400 0.138 0.000 2.253 186 D HA 0.152 4.792 4.640 -0.000 0.000 0.249 186 D C 1.010 177.309 176.300 -0.003 0.000 1.049 186 D CA -0.313 53.703 54.000 0.027 0.000 0.929 186 D CB 1.700 42.496 40.800 -0.006 0.000 1.176 186 D HN 0.538 nan 8.370 nan 0.000 0.437 187 K N 0.918 121.275 120.400 -0.073 0.000 2.049 187 K HA -0.198 4.122 4.320 -0.000 0.000 0.219 187 K C 1.018 177.542 176.600 -0.126 0.000 1.056 187 K CA 1.437 57.642 56.287 -0.137 0.000 0.946 187 K CB 0.021 32.433 32.500 -0.147 0.000 0.723 187 K HN 0.589 nan 8.250 nan 0.000 0.453 191 A N 0.515 123.178 122.820 -0.261 0.000 1.978 191 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 191 A C 2.003 179.444 177.584 -0.237 0.000 1.170 191 A CA 2.191 54.089 52.037 -0.231 0.000 0.636 191 A CB -0.310 18.591 19.000 -0.165 0.000 0.810 191 A HN 0.564 nan 8.150 nan 0.000 0.448 192 E N -0.259 119.778 120.200 -0.271 0.000 2.158 192 E HA -0.055 4.294 4.350 -0.000 0.000 0.191 192 E C 2.182 178.531 176.600 -0.418 0.000 0.982 192 E CA 1.058 57.292 56.400 -0.277 0.000 0.823 192 E CB -0.355 29.195 29.700 -0.250 0.000 0.766 192 E HN 0.416 nan 8.360 nan 0.000 0.468 193 V N 1.481 121.032 119.914 -0.604 0.000 2.358 193 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 193 V C 2.635 178.554 176.094 -0.291 0.000 1.047 193 V CA 1.925 63.854 62.300 -0.618 0.000 1.035 193 V CB -0.524 30.950 31.823 -0.582 0.000 0.658 193 V HN 0.269 nan 8.190 nan 0.000 0.452 194 Q N 0.290 119.905 119.800 -0.308 0.000 2.020 194 Q HA -0.243 4.096 4.340 -0.000 0.000 0.202 194 Q C 2.369 178.286 176.000 -0.137 0.000 0.982 194 Q CA 1.810 57.416 55.803 -0.329 0.000 0.838 194 Q CB -0.080 28.366 28.738 -0.487 0.000 0.899 194 Q HN 0.590 nan 8.270 nan 0.000 0.423 195 K N 0.121 120.448 120.400 -0.123 0.000 2.032 195 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 195 K C 2.361 178.964 176.600 0.005 0.000 1.048 195 K CA 1.442 57.703 56.287 -0.043 0.000 0.927 195 K CB -0.365 32.107 32.500 -0.048 0.000 0.712 195 K HN 0.153 nan 8.250 nan 0.000 0.441 196 S N 1.233 116.937 115.700 0.005 0.000 2.365 196 S HA -0.158 4.311 4.470 -0.000 0.000 0.225 196 S C 1.929 176.572 174.600 0.071 0.000 1.039 196 S CA 1.253 59.497 58.200 0.073 0.000 1.033 196 S CB -0.227 63.082 63.200 0.182 0.000 0.887 196 S HN 0.239 nan 8.310 nan 0.000 0.447 197 L N 0.620 121.897 121.223 0.090 0.000 2.217 197 L HA 0.056 4.396 4.340 -0.000 0.000 0.211 197 L C 2.626 179.570 176.870 0.123 0.000 1.107 197 L CA 1.106 56.023 54.840 0.128 0.000 0.783 197 L CB -0.434 41.772 42.059 0.245 0.000 0.919 197 L HN 0.369 nan 8.230 nan 0.000 0.442 198 E N 0.312 120.604 120.200 0.153 0.000 2.268 198 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 198 E C 1.469 178.083 176.600 0.023 0.000 0.995 198 E CA 0.751 57.211 56.400 0.100 0.000 0.836 198 E CB 0.147 29.910 29.700 0.105 0.000 0.763 198 E HN 0.394 nan 8.360 nan 0.000 0.491 199 K N 0.296 120.711 120.400 0.024 0.000 2.458 199 K HA 0.037 4.357 4.320 -0.000 0.000 0.194 199 K C 0.426 177.023 176.600 -0.005 0.000 1.024 199 K CA 0.277 56.567 56.287 0.006 0.000 1.108 199 K CB 0.385 32.892 32.500 0.012 0.000 0.846 199 K HN 0.050 nan 8.250 nan 0.000 0.518 200 Q N -0.086 119.706 119.800 -0.012 0.000 2.215 200 Q HA 0.285 4.625 4.340 -0.000 0.000 0.337 200 Q C -0.507 175.458 176.000 -0.057 0.000 0.887 200 Q CA -0.218 55.568 55.803 -0.028 0.000 1.134 200 Q CB 1.478 30.205 28.738 -0.019 0.000 1.303 200 Q HN 0.297 nan 8.270 nan 0.000 0.421 201 A N -0.542 122.236 122.820 -0.071 0.000 2.860 201 A HA -0.163 4.157 4.320 -0.000 0.000 0.267 201 A C 0.018 177.488 177.584 -0.189 0.000 1.421 201 A CA 0.690 52.661 52.037 -0.110 0.000 0.831 201 A CB -1.947 17.004 19.000 -0.082 0.000 1.041 201 A HN 0.277 nan 8.150 nan 0.000 0.623 202 V N 0.423 120.211 119.914 -0.210 0.000 2.394 202 V HA 0.605 4.724 4.120 -0.000 0.000 0.282 202 V C 0.267 176.064 176.094 -0.495 0.000 1.031 202 V CA -0.118 61.950 62.300 -0.387 0.000 0.881 202 V CB 1.548 33.171 31.823 -0.334 0.000 0.982 202 V HN 0.397 nan 8.190 nan 0.000 0.451 203 I N 5.354 125.485 120.570 -0.731 0.000 2.410 203 I HA 0.459 4.629 4.170 -0.000 0.000 0.286 203 I C -0.781 174.730 176.117 -1.010 0.000 1.009 203 I CA -0.196 60.678 61.300 -0.711 0.000 1.111 203 I CB 1.464 39.026 38.000 -0.730 0.000 1.262 203 I HN 0.395 nan 8.210 nan 0.000 0.443 204 F N 4.364 123.897 119.950 -0.695 0.000 2.385 204 F HA 0.414 4.940 4.527 -0.001 0.000 0.336 204 F C 0.598 175.747 175.800 -1.086 0.000 1.100 204 F CA -0.348 57.118 58.000 -0.889 0.000 1.116 204 F CB 0.801 39.334 39.000 -0.778 0.000 1.166 204 F HN 0.369 nan 8.300 nan 0.000 0.511 205 H N 4.146 122.921 119.070 -0.491 0.000 2.716 205 H HA 0.234 4.790 4.556 -0.000 0.000 0.260 205 H C -0.963 174.238 175.328 -0.212 0.000 1.280 205 H CA -0.705 55.185 56.048 -0.264 0.000 1.506 205 H CB 0.259 29.885 29.762 -0.227 0.000 1.514 205 H HN 0.364 nan 8.280 nan 0.000 0.502 206 F N 0.702 120.753 119.950 0.169 0.000 2.370 206 F HA 0.128 4.655 4.527 -0.001 0.000 0.324 206 F C 1.436 177.320 175.800 0.141 0.000 1.116 206 F CA -0.495 57.590 58.000 0.141 0.000 1.123 206 F CB 0.709 39.755 39.000 0.077 0.000 1.238 206 F HN 0.432 nan 8.300 nan 0.000 0.536 207 E N -0.411 120.000 120.200 0.351 0.000 2.476 207 E HA -0.278 4.072 4.350 -0.000 0.000 0.251 207 E C -0.521 176.199 176.600 0.200 0.000 1.130 207 E CA 0.582 57.119 56.400 0.228 0.000 0.736 207 E CB -1.104 28.707 29.700 0.185 0.000 1.298 207 E HN 0.591 nan 8.360 nan 0.000 0.400 208 E N 0.217 120.552 120.200 0.226 0.000 2.263 208 E HA 0.294 4.644 4.350 -0.000 0.000 0.268 208 E C -1.100 175.621 176.600 0.203 0.000 0.884 208 E CA -0.429 56.097 56.400 0.210 0.000 0.766 208 E CB 1.539 31.402 29.700 0.272 0.000 1.196 208 E HN 0.014 nan 8.360 nan 0.000 0.416 209 T N 2.129 116.760 114.554 0.128 0.000 2.859 209 T HA 0.304 4.654 4.350 -0.000 0.000 0.281 209 T C -0.378 174.329 174.700 0.012 0.000 1.005 209 T CA -0.613 61.542 62.100 0.092 0.000 1.025 209 T CB 1.374 70.288 68.868 0.077 0.000 0.977 209 T HN 0.202 nan 8.240 nan 0.000 0.458 210 V N 4.773 124.668 119.914 -0.032 0.000 2.427 210 V HA 0.153 4.273 4.120 -0.000 0.000 0.268 210 V C 1.054 177.120 176.094 -0.047 0.000 1.046 210 V CA 0.087 62.303 62.300 -0.139 0.000 0.970 210 V CB 0.252 31.964 31.823 -0.185 0.000 1.001 210 V HN 0.817 nan 8.190 nan 0.000 0.476 211 L N 4.041 125.229 121.223 -0.058 0.000 2.408 211 L HA 0.472 4.811 4.340 -0.000 0.000 0.215 211 L C 1.080 177.936 176.870 -0.023 0.000 1.081 211 L CA 0.726 55.551 54.840 -0.024 0.000 0.840 211 L CB 0.172 42.218 42.059 -0.021 0.000 1.002 211 L HN 0.780 nan 8.230 nan 0.000 0.468 212 G N -0.010 108.762 108.800 -0.045 0.000 2.646 212 G HA2 0.623 4.583 3.960 -0.000 0.000 0.291 212 G HA3 0.623 4.583 3.960 -0.000 0.000 0.291 212 G C -1.670 173.199 174.900 -0.051 0.000 1.445 212 G CA -0.391 44.689 45.100 -0.033 0.000 0.814 212 G HN -0.104 nan 8.290 nan 0.000 0.495 213 I N 1.087 121.639 120.570 -0.031 0.000 2.478 213 I HA 0.303 4.472 4.170 -0.000 0.000 0.287 213 I C -0.759 175.342 176.117 -0.026 0.000 1.042 213 I CA -0.796 60.482 61.300 -0.037 0.000 1.067 213 I CB 2.212 40.201 38.000 -0.018 0.000 1.233 213 I HN 0.241 nan 8.210 nan 0.000 0.431 214 E N 5.640 125.820 120.200 -0.032 0.000 2.227 214 E HA 0.223 4.573 4.350 -0.000 0.000 0.282 214 E C -0.652 175.936 176.600 -0.021 0.000 1.015 214 E CA -0.316 56.070 56.400 -0.024 0.000 0.823 214 E CB 2.195 31.880 29.700 -0.026 0.000 1.081 214 E HN 0.507 nan 8.360 nan 0.000 0.396 215 E N 2.321 122.513 120.200 -0.014 0.000 2.146 215 E HA 0.192 4.542 4.350 -0.000 0.000 0.282 215 E C -0.450 176.144 176.600 -0.011 0.000 0.989 215 E CA -0.316 56.077 56.400 -0.012 0.000 0.799 215 E CB 0.831 30.526 29.700 -0.009 0.000 1.088 215 E HN 0.520 nan 8.360 nan 0.000 0.397 216 T N 0.596 115.143 114.554 -0.012 0.000 2.910 216 T HA 0.517 4.867 4.350 -0.000 0.000 0.279 216 T C 1.174 175.869 174.700 -0.008 0.000 0.989 216 T CA -0.102 61.992 62.100 -0.010 0.000 0.968 216 T CB 1.493 70.355 68.868 -0.011 0.000 1.135 216 T HN 0.383 nan 8.240 nan 0.000 0.562 217 A N 1.149 123.965 122.820 -0.007 0.000 2.019 217 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 217 A C 1.749 179.330 177.584 -0.005 0.000 1.164 217 A CA 1.573 53.607 52.037 -0.005 0.000 0.644 217 A CB -0.834 18.163 19.000 -0.004 0.000 0.805 217 A HN 0.945 nan 8.150 nan 0.000 0.449 218 N N -1.748 116.948 118.700 -0.006 0.000 2.241 218 N HA 0.369 5.108 4.740 -0.000 0.000 0.238 218 N C 0.243 175.750 175.510 -0.006 0.000 1.244 218 N CA 0.795 53.842 53.050 -0.005 0.000 0.880 218 N CB 0.258 38.743 38.487 -0.004 0.000 1.179 218 N HN 0.434 nan 8.380 nan 0.000 0.513 219 G N 0.413 109.208 108.800 -0.008 0.000 2.348 219 G HA2 0.489 4.448 3.960 -0.000 0.000 0.296 219 G HA3 0.489 4.448 3.960 -0.000 0.000 0.296 219 G C -1.890 173.002 174.900 -0.013 0.000 1.258 219 G CA -0.588 44.507 45.100 -0.009 0.000 0.868 219 G HN 0.321 nan 8.290 nan 0.000 0.488 220 I N -2.737 117.823 120.570 -0.016 0.000 2.994 220 I HA 0.853 5.022 4.170 -0.000 0.000 0.306 220 I C -1.228 174.868 176.117 -0.036 0.000 1.195 220 I CA -1.439 59.847 61.300 -0.023 0.000 1.001 220 I CB 2.339 40.327 38.000 -0.019 0.000 1.244 220 I HN 0.367 nan 8.210 nan 0.000 0.437 221 V N 4.587 124.473 119.914 -0.047 0.000 2.409 221 V HA 0.385 4.505 4.120 -0.000 0.000 0.290 221 V C -0.299 175.739 176.094 -0.094 0.000 1.017 221 V CA -0.395 61.866 62.300 -0.065 0.000 0.841 221 V CB 1.367 33.158 31.823 -0.054 0.000 1.003 221 V HN 0.485 nan 8.190 nan 0.000 0.426 222 L N 4.980 126.116 121.223 -0.144 0.000 2.313 222 L HA 0.373 4.712 4.340 -0.000 0.000 0.282 222 L C 0.610 177.344 176.870 -0.227 0.000 1.092 222 L CA 0.343 55.039 54.840 -0.240 0.000 0.831 222 L CB 0.262 42.038 42.059 -0.471 0.000 1.159 222 L HN 0.603 nan 8.230 nan 0.000 0.442 223 E N 2.539 122.635 120.200 -0.173 0.000 2.044 223 E HA 0.302 4.651 4.350 -0.000 0.000 0.282 223 E C 0.057 176.572 176.600 -0.142 0.000 1.031 223 E CA -0.381 55.944 56.400 -0.125 0.000 0.824 223 E CB 0.755 30.409 29.700 -0.077 0.000 1.076 223 E HN 0.661 nan 8.360 nan 0.000 0.395 224 T N -1.145 113.326 114.554 -0.138 0.000 2.922 224 T HA 0.165 4.515 4.350 -0.000 0.000 0.281 224 T C 1.185 175.865 174.700 -0.033 0.000 1.005 224 T CA -0.655 61.383 62.100 -0.104 0.000 0.982 224 T CB 1.384 70.196 68.868 -0.093 0.000 1.158 224 T HN 0.270 nan 8.240 nan 0.000 0.566 225 S N -0.502 115.200 115.700 0.002 0.000 2.660 225 S HA 0.080 4.550 4.470 -0.000 0.000 0.228 225 S C 0.772 175.391 174.600 0.031 0.000 0.966 225 S CA 0.111 58.324 58.200 0.022 0.000 0.940 225 S CB -0.437 62.788 63.200 0.041 0.000 0.773 225 S HN 0.747 nan 8.310 nan 0.000 0.535 226 E N 0.035 120.252 120.200 0.028 0.000 2.617 226 E HA 0.133 4.483 4.350 -0.000 0.000 0.208 226 E C 0.589 177.201 176.600 0.020 0.000 0.888 226 E CA 0.321 56.743 56.400 0.037 0.000 1.485 226 E CB 0.655 30.395 29.700 0.067 0.000 1.482 226 E HN 0.870 nan 8.360 nan 0.000 0.813 227 Q N -0.131 119.668 119.800 -0.002 0.000 2.894 227 Q HA 0.432 4.771 4.340 -0.000 0.000 0.328 227 Q C -1.620 174.352 176.000 -0.047 0.000 0.807 227 Q CA -0.721 55.073 55.803 -0.016 0.000 0.831 227 Q CB 0.955 29.689 28.738 -0.008 0.000 1.389 227 Q HN -0.192 nan 8.270 nan 0.000 0.489 228 E N 0.495 120.664 120.200 -0.050 0.000 2.210 228 E HA 0.633 4.983 4.350 -0.000 0.000 0.266 228 E C -1.052 175.500 176.600 -0.081 0.000 0.883 228 E CA -0.510 55.847 56.400 -0.072 0.000 0.761 228 E CB 2.027 31.695 29.700 -0.054 0.000 1.156 228 E HN 0.394 nan 8.360 nan 0.000 0.412 229 I N 1.527 122.033 120.570 -0.107 0.000 2.608 229 I HA 0.370 4.540 4.170 -0.000 0.000 0.295 229 I C -0.309 175.731 176.117 -0.127 0.000 1.049 229 I CA -0.738 60.482 61.300 -0.132 0.000 1.063 229 I CB 2.050 39.978 38.000 -0.120 0.000 1.248 229 I HN 0.385 nan 8.210 nan 0.000 0.424 230 S N 3.782 119.400 115.700 -0.137 0.000 2.508 230 S HA 0.638 5.107 4.470 -0.000 0.000 0.284 230 S C -0.509 174.034 174.600 -0.095 0.000 1.192 230 S CA -0.372 57.775 58.200 -0.090 0.000 1.070 230 S CB 1.222 64.389 63.200 -0.055 0.000 1.004 230 S HN 0.662 nan 8.310 nan 0.000 0.493 231 C N 1.347 120.622 119.300 -0.042 0.000 3.173 231 C HA 0.379 4.839 4.460 -0.000 0.000 0.310 231 C C 0.896 175.889 174.990 0.005 0.000 1.306 231 C CA -0.800 58.218 59.018 -0.000 0.000 1.426 231 C CB 1.995 29.756 27.740 0.034 0.000 1.800 231 C HN 0.911 nan 8.230 nan 0.000 0.470 232 D N 0.674 121.083 120.400 0.015 0.000 2.213 232 D HA 0.034 4.673 4.640 -0.000 0.000 0.205 232 D C 0.823 177.125 176.300 0.003 0.000 0.961 232 D CA 1.274 55.278 54.000 0.006 0.000 0.853 232 D CB 0.305 41.110 40.800 0.008 0.000 0.967 232 D HN 0.748 nan 8.370 nan 0.000 0.496 233 S N -1.578 114.127 115.700 0.008 0.000 2.661 233 S HA 0.683 5.152 4.470 -0.000 0.000 0.268 233 S C -0.395 174.214 174.600 0.015 0.000 1.162 233 S CA -0.770 57.431 58.200 0.002 0.000 0.817 233 S CB 2.301 65.495 63.200 -0.011 0.000 1.141 233 S HN 0.125 nan 8.310 nan 0.000 0.477 234 G N -0.168 108.636 108.800 0.008 0.000 2.696 234 G HA2 0.641 4.600 3.960 -0.000 0.000 0.295 234 G HA3 0.641 4.600 3.960 -0.000 0.000 0.295 234 G C -1.653 173.249 174.900 0.004 0.000 1.398 234 G CA -0.719 44.399 45.100 0.029 0.000 0.920 234 G HN 0.623 nan 8.290 nan 0.000 0.492 235 I N 1.106 121.681 120.570 0.008 0.000 2.378 235 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 235 I C -1.051 175.109 176.117 0.072 0.000 0.992 235 I CA -0.930 60.349 61.300 -0.035 0.000 1.154 235 I CB 1.587 39.496 38.000 -0.153 0.000 1.315 235 I HN 0.441 nan 8.210 nan 0.000 0.448 236 F N 6.052 125.976 119.950 -0.045 0.000 2.375 236 F HA 0.520 5.047 4.527 -0.000 0.000 0.362 236 F C 0.706 176.579 175.800 0.122 0.000 1.129 236 F CA -0.356 57.669 58.000 0.040 0.000 1.154 236 F CB 1.109 40.094 39.000 -0.025 0.000 1.205 236 F HN 0.568 nan 8.300 nan 0.000 0.513 237 A N 7.129 129.838 122.820 -0.185 0.000 2.535 237 A HA 0.376 4.695 4.320 -0.000 0.000 0.273 237 A C 0.035 177.551 177.584 -0.114 0.000 1.267 237 A CA -0.297 51.750 52.037 0.016 0.000 0.940 237 A CB -0.522 18.558 19.000 0.134 0.000 1.101 237 A HN 0.656 nan 8.150 nan 0.000 0.521 238 L N 0.191 121.142 121.223 -0.454 0.000 2.421 238 L HA 0.204 4.544 4.340 -0.000 0.000 0.263 238 L C 0.322 177.240 176.870 0.081 0.000 1.122 238 L CA -0.599 54.110 54.840 -0.218 0.000 0.804 238 L CB 0.737 42.574 42.059 -0.370 0.000 1.150 238 L HN 0.333 nan 8.230 nan 0.000 0.457 239 N N 1.078 119.844 118.700 0.110 0.000 2.447 239 N HA 0.109 4.849 4.740 -0.000 0.000 0.263 239 N C -0.687 174.897 175.510 0.123 0.000 1.226 239 N CA -0.666 52.458 53.050 0.124 0.000 0.906 239 N CB 0.543 39.096 38.487 0.110 0.000 1.060 239 N HN 0.195 nan 8.380 nan 0.000 0.468 240 L N 2.490 123.816 121.223 0.171 0.000 2.456 240 L HA 0.272 4.612 4.340 -0.000 0.000 0.257 240 L C 0.241 177.101 176.870 -0.016 0.000 1.162 240 L CA 0.043 54.996 54.840 0.190 0.000 0.808 240 L CB 0.587 42.823 42.059 0.295 0.000 1.136 240 L HN 0.551 nan 8.230 nan 0.000 0.466 241 H N -0.088 119.090 119.070 0.179 0.000 2.595 241 H HA 0.431 4.987 4.556 -0.000 0.000 0.346 241 H C -2.209 173.172 175.328 0.089 0.000 1.181 241 H CA -1.777 54.319 56.048 0.079 0.000 1.242 241 H CB 0.887 30.643 29.762 -0.010 0.000 1.652 241 H HN 0.408 nan 8.280 nan 0.000 0.548 242 P HA -0.023 nan 4.420 nan 0.000 0.267 242 P C -0.810 176.553 177.300 0.104 0.000 1.205 242 P CA -0.234 62.943 63.100 0.128 0.000 0.765 242 P CB 0.487 32.231 31.700 0.072 0.000 0.828 243 Q N 3.940 123.813 119.800 0.122 0.000 2.452 243 Q HA 0.180 4.520 4.340 -0.000 0.000 0.230 243 Q C -0.957 175.084 176.000 0.068 0.000 1.180 243 Q CA 0.590 56.454 55.803 0.102 0.000 0.914 243 Q CB -0.849 27.965 28.738 0.127 0.000 1.408 243 Q HN 0.419 nan 8.270 nan 0.000 0.520 244 L N 3.372 124.568 121.223 -0.045 0.000 2.959 244 L HA 0.465 4.805 4.340 -0.000 0.000 0.236 244 L C 0.880 177.588 176.870 -0.269 0.000 1.296 244 L CA -0.226 54.460 54.840 -0.255 0.000 1.047 244 L CB 0.115 42.026 42.059 -0.246 0.000 1.395 244 L HN 0.712 nan 8.230 nan 0.000 0.492 245 A N 0.462 123.206 122.820 -0.126 0.000 1.874 245 A HA -0.191 4.129 4.320 -0.000 0.000 0.214 245 A C 1.965 179.509 177.584 -0.066 0.000 1.189 245 A CA 1.112 53.115 52.037 -0.056 0.000 0.615 245 A CB -0.492 18.527 19.000 0.033 0.000 0.830 245 A HN 0.692 nan 8.150 nan 0.000 0.443 246 Y N -0.883 119.423 120.300 0.012 0.000 2.556 246 Y HA 0.212 4.761 4.550 -0.000 0.000 0.290 246 Y C 0.526 176.441 175.900 0.024 0.000 1.149 246 Y CA -0.710 57.396 58.100 0.010 0.000 1.329 246 Y CB -0.951 37.510 38.460 0.002 0.000 0.975 246 Y HN 0.114 nan 8.280 nan 0.000 0.561 247 L N 2.947 123.864 121.223 -0.510 0.000 2.455 247 L HA 0.035 4.375 4.340 -0.000 0.000 0.272 247 L C 0.170 176.991 176.870 -0.083 0.000 1.174 247 L CA 0.100 54.741 54.840 -0.331 0.000 0.869 247 L CB -0.041 41.789 42.059 -0.381 0.000 1.130 247 L HN 0.261 nan 8.230 nan 0.000 0.474 248 D N 3.738 124.139 120.400 0.002 0.000 2.425 248 D HA -0.024 4.616 4.640 -0.000 0.000 0.247 248 D C 0.744 177.046 176.300 0.004 0.000 1.147 248 D CA 0.081 54.105 54.000 0.041 0.000 0.879 248 D CB 0.961 41.811 40.800 0.083 0.000 1.179 248 D HN 0.516 nan 8.370 nan 0.000 0.456 249 K N 2.570 122.973 120.400 0.006 0.000 2.360 249 K HA -0.119 4.201 4.320 -0.000 0.000 0.201 249 K C 1.580 178.177 176.600 -0.006 0.000 1.046 249 K CA 0.774 57.056 56.287 -0.008 0.000 0.945 249 K CB 0.291 32.789 32.500 -0.003 0.000 0.750 249 K HN 0.390 nan 8.250 nan 0.000 0.464 250 K N 0.645 121.048 120.400 0.006 0.000 2.362 250 K HA 0.008 4.327 4.320 -0.000 0.000 0.200 250 K C 0.623 177.221 176.600 -0.005 0.000 1.046 250 K CA 0.477 56.766 56.287 0.004 0.000 0.952 250 K CB 0.040 32.548 32.500 0.013 0.000 0.753 250 K HN 0.131 nan 8.250 nan 0.000 0.466 251 I N 2.655 123.220 120.570 -0.008 0.000 2.436 251 I HA -0.041 4.129 4.170 -0.000 0.000 0.289 251 I C 0.674 176.775 176.117 -0.027 0.000 1.083 251 I CA -0.135 61.154 61.300 -0.019 0.000 1.372 251 I CB 0.517 38.504 38.000 -0.023 0.000 1.408 251 I HN 0.207 nan 8.210 nan 0.000 0.516 252 Q N 7.534 127.319 119.800 -0.024 0.000 2.315 252 Q HA 0.138 4.477 4.340 -0.000 0.000 0.289 252 Q C -0.723 175.260 176.000 -0.029 0.000 1.044 252 Q CA 0.378 56.166 55.803 -0.023 0.000 0.920 252 Q CB 0.697 29.425 28.738 -0.017 0.000 1.214 252 Q HN 0.581 nan 8.270 nan 0.000 0.392 253 R N 2.974 123.454 120.500 -0.033 0.000 2.854 253 R HA 0.400 4.739 4.340 -0.000 0.000 0.271 253 R C -0.848 175.429 176.300 -0.038 0.000 0.994 253 R CA -0.837 55.239 56.100 -0.041 0.000 0.945 253 R CB 1.416 31.683 30.300 -0.055 0.000 1.194 253 R HN 0.697 nan 8.270 nan 0.000 0.476 254 N N 0.297 118.972 118.700 -0.042 0.000 2.476 254 N HA 0.101 4.841 4.740 -0.000 0.000 0.275 254 N C 0.674 176.152 175.510 -0.053 0.000 1.190 254 N CA -0.610 52.417 53.050 -0.038 0.000 0.977 254 N CB 0.800 39.268 38.487 -0.032 0.000 1.200 254 N HN 0.251 nan 8.380 nan 0.000 0.515 255 L N 0.976 122.171 121.223 -0.047 0.000 2.089 255 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 255 L C 1.835 178.655 176.870 -0.082 0.000 1.079 255 L CA 1.621 56.427 54.840 -0.057 0.000 0.758 255 L CB -0.790 41.242 42.059 -0.044 0.000 0.891 255 L HN 0.718 nan 8.230 nan 0.000 0.433 256 D N -1.955 118.395 120.400 -0.083 0.000 2.336 256 D HA -0.102 4.538 4.640 -0.000 0.000 0.229 256 D C 0.956 177.151 176.300 -0.175 0.000 1.061 256 D CA 0.146 54.073 54.000 -0.122 0.000 0.875 256 D CB 0.157 40.922 40.800 -0.059 0.000 0.904 256 D HN 0.236 nan 8.370 nan 0.000 0.525 257 Q N -0.578 119.139 119.800 -0.138 0.000 2.385 257 Q HA -0.155 4.185 4.340 -0.000 0.000 0.215 257 Q C -0.235 175.700 176.000 -0.109 0.000 0.671 257 Q CA 1.285 57.011 55.803 -0.128 0.000 1.335 257 Q CB -2.447 26.193 28.738 -0.164 0.000 1.425 257 Q HN 0.646 nan 8.270 nan 0.000 0.781 258 T N -2.172 112.310 114.554 -0.120 0.000 2.849 258 T HA 0.651 5.001 4.350 -0.000 0.000 0.284 258 T C 0.856 175.523 174.700 -0.055 0.000 1.004 258 T CA -0.748 61.289 62.100 -0.105 0.000 1.021 258 T CB 1.052 69.839 68.868 -0.136 0.000 1.013 258 T HN 0.255 nan 8.240 nan 0.000 0.527 259 I N 1.482 122.036 120.570 -0.026 0.000 2.474 259 I HA 0.418 4.588 4.170 -0.000 0.000 0.287 259 I C 0.898 177.012 176.117 -0.005 0.000 1.048 259 I CA -0.814 60.474 61.300 -0.019 0.000 1.383 259 I CB 0.841 38.836 38.000 -0.007 0.000 1.412 259 I HN 0.848 nan 8.210 nan 0.000 0.531 260 A N 6.953 129.768 122.820 -0.009 0.000 2.366 260 A HA 0.642 4.961 4.320 -0.000 0.000 0.272 260 A C -0.257 177.333 177.584 0.009 0.000 1.135 260 A CA -0.348 51.690 52.037 0.002 0.000 0.804 260 A CB 0.543 19.543 19.000 -0.001 0.000 1.064 260 A HN 0.624 nan 8.150 nan 0.000 0.499 261 V N 0.312 120.241 119.914 0.025 0.000 3.130 261 V HA 0.759 4.879 4.120 -0.000 0.000 0.310 261 V C -0.577 175.556 176.094 0.064 0.000 1.158 261 V CA -0.851 61.473 62.300 0.040 0.000 1.029 261 V CB 1.863 33.716 31.823 0.050 0.000 1.057 261 V HN 0.921 nan 8.190 nan 0.000 0.436 262 D N 1.970 122.426 120.400 0.094 0.000 2.511 262 D HA 0.549 5.188 4.640 -0.000 0.000 0.276 262 D C 1.107 177.486 176.300 0.131 0.000 1.220 262 D CA -0.084 53.991 54.000 0.125 0.000 1.077 262 D CB 0.946 41.850 40.800 0.174 0.000 1.126 262 D HN 0.890 nan 8.370 nan 0.000 0.583 263 A N -1.522 121.355 122.820 0.094 0.000 2.239 263 A HA -0.044 4.275 4.320 -0.000 0.000 0.209 263 A C 0.805 178.259 177.584 -0.216 0.000 1.171 263 A CA 0.621 52.621 52.037 -0.062 0.000 0.768 263 A CB -0.968 17.914 19.000 -0.196 0.000 0.790 263 A HN 0.530 nan 8.150 nan 0.000 0.478 264 Y N -1.543 118.856 120.300 0.164 0.000 2.531 264 Y HA 0.423 4.973 4.550 -0.000 0.000 0.249 264 Y C 0.498 176.524 175.900 0.210 0.000 1.168 264 Y CA -0.424 57.788 58.100 0.186 0.000 1.226 264 Y CB 0.191 38.757 38.460 0.177 0.000 1.177 264 Y HN 0.130 nan 8.280 nan 0.000 0.527 265 L N 0.581 121.954 121.223 0.250 0.000 3.730 265 L HA -0.308 4.032 4.340 -0.000 0.000 0.410 265 L C 0.079 177.123 176.870 0.290 0.000 1.234 265 L CA 0.476 55.432 54.840 0.194 0.000 0.911 265 L CB -1.362 40.763 42.059 0.111 0.000 1.942 265 L HN 0.378 nan 8.230 nan 0.000 0.860 266 Q N 0.787 120.707 119.800 0.200 0.000 2.245 266 Q HA 0.514 4.854 4.340 -0.000 0.000 0.256 266 Q C 0.690 176.627 176.000 -0.104 0.000 0.942 266 Q CA 0.110 55.862 55.803 -0.086 0.000 0.896 266 Q CB 1.876 30.504 28.738 -0.185 0.000 1.272 266 Q HN 0.307 nan 8.270 nan 0.000 0.442 267 T N -1.058 113.380 114.554 -0.195 0.000 2.732 267 T HA 0.061 4.410 4.350 -0.000 0.000 0.287 267 T C 1.257 175.898 174.700 -0.098 0.000 0.993 267 T CA 0.032 62.070 62.100 -0.103 0.000 0.966 267 T CB 0.635 69.447 68.868 -0.093 0.000 1.047 267 T HN 0.665 nan 8.240 nan 0.000 0.527 268 S N -0.847 114.820 115.700 -0.056 0.000 2.595 268 S HA 0.121 4.591 4.470 -0.000 0.000 0.235 268 S C 0.766 175.338 174.600 -0.047 0.000 0.974 268 S CA -0.025 58.150 58.200 -0.041 0.000 0.942 268 S CB -1.337 61.849 63.200 -0.023 0.000 0.766 268 S HN 1.158 nan 8.310 nan 0.000 0.536 269 V N -3.306 116.568 119.914 -0.067 0.000 2.914 269 V HA 0.724 4.843 4.120 -0.000 0.000 0.314 269 V C -3.285 172.758 176.094 -0.085 0.000 1.084 269 V CA -3.178 59.093 62.300 -0.050 0.000 0.963 269 V CB 1.232 33.047 31.823 -0.012 0.000 1.025 269 V HN -0.126 nan 8.190 nan 0.000 0.432 270 P HA 0.252 nan 4.420 nan 0.000 0.264 270 P C 0.046 177.339 177.300 -0.012 0.000 1.183 270 P CA 0.977 64.053 63.100 -0.040 0.000 0.763 270 P CB -0.117 31.583 31.700 0.001 0.000 0.807 271 N N -1.205 117.476 118.700 -0.032 0.000 2.778 271 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 271 N C -0.853 174.704 175.510 0.077 0.000 1.069 271 N CA 0.236 53.361 53.050 0.126 0.000 0.831 271 N CB -1.300 37.345 38.487 0.264 0.000 1.142 271 N HN 0.115 nan 8.380 nan 0.000 0.573 272 V N 1.041 120.804 119.914 -0.251 0.000 2.444 272 V HA 0.610 4.730 4.120 -0.000 0.000 0.294 272 V C -0.279 175.538 176.094 -0.461 0.000 1.022 272 V CA -0.540 61.644 62.300 -0.193 0.000 0.850 272 V CB 1.022 32.795 31.823 -0.082 0.000 0.992 272 V HN 0.089 nan 8.190 nan 0.000 0.426 273 F N 2.181 122.131 119.950 -0.000 0.000 2.575 273 F HA 0.920 5.447 4.527 -0.000 0.000 0.330 273 F C 0.367 176.172 175.800 0.008 0.000 1.056 273 F CA -0.827 57.182 58.000 0.016 0.000 0.964 273 F CB 2.104 41.118 39.000 0.024 0.000 1.258 273 F HN 0.565 nan 8.300 nan 0.000 0.484 274 A N 1.933 124.863 122.820 0.182 0.000 2.488 274 A HA 0.868 5.187 4.320 -0.000 0.000 0.298 274 A C -1.113 176.510 177.584 0.066 0.000 1.044 274 A CA -0.568 51.532 52.037 0.106 0.000 0.693 274 A CB 1.319 20.360 19.000 0.067 0.000 1.272 274 A HN 0.800 nan 8.150 nan 0.000 0.402 275 I N -1.085 119.511 120.570 0.044 0.000 3.343 275 I HA 0.940 5.110 4.170 -0.000 0.000 0.315 275 I C 0.704 176.829 176.117 0.013 0.000 1.153 275 I CA -0.450 60.841 61.300 -0.015 0.000 0.952 275 I CB 1.613 39.592 38.000 -0.034 0.000 1.287 275 I HN 1.820 nan 8.210 nan 0.000 0.472 276 G N 1.850 110.638 108.800 -0.019 0.000 2.582 276 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.288 276 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.288 276 G C 0.142 175.085 174.900 0.072 0.000 1.247 276 G CA 0.781 45.897 45.100 0.026 0.000 0.972 276 G HN 0.865 nan 8.290 nan 0.000 0.557 277 D N -0.209 120.261 120.400 0.117 0.000 2.403 277 D HA 0.025 4.665 4.640 -0.000 0.000 0.227 277 D C 2.071 178.558 176.300 0.313 0.000 0.995 277 D CA 1.072 55.205 54.000 0.222 0.000 0.928 277 D CB -0.405 40.525 40.800 0.216 0.000 0.887 277 D HN 0.446 nan 8.370 nan 0.000 0.529 278 C N 0.392 119.807 119.300 0.191 0.000 2.500 278 C HA 0.120 4.580 4.460 -0.000 0.000 0.279 278 C C 1.517 176.578 174.990 0.119 0.000 1.288 278 C CA -0.351 58.751 59.018 0.140 0.000 1.710 278 C CB -0.462 27.339 27.740 0.102 0.000 2.052 278 C HN 0.335 nan 8.230 nan 0.000 0.488 279 I N -1.100 119.545 120.570 0.125 0.000 3.078 279 I HA 0.462 4.632 4.170 -0.000 0.000 0.318 279 I C -0.188 176.024 176.117 0.159 0.000 1.016 279 I CA -0.012 61.343 61.300 0.092 0.000 1.130 279 I CB 0.886 38.909 38.000 0.037 0.000 1.397 279 I HN -0.103 nan 8.210 nan 0.000 0.570 280 S N 2.389 118.140 115.700 0.085 0.000 2.456 280 S HA 0.503 4.972 4.470 -0.000 0.000 0.316 280 S C -0.024 174.543 174.600 -0.055 0.000 1.089 280 S CA -0.781 57.457 58.200 0.064 0.000 1.101 280 S CB 1.382 64.606 63.200 0.039 0.000 0.995 280 S HN 0.572 nan 8.310 nan 0.000 0.468 284 E N 1.849 122.105 120.200 0.094 0.000 2.068 284 E HA -0.141 4.208 4.350 -0.000 0.000 0.207 284 E C -0.875 175.755 176.600 0.050 0.000 1.032 284 E CA 2.622 59.056 56.400 0.056 0.000 0.839 284 E CB -0.272 29.432 29.700 0.006 0.000 0.758 284 E HN 0.618 nan 8.360 nan 0.000 0.457 285 P HA -0.137 nan 4.420 nan 0.000 0.222 285 P C 0.341 177.667 177.300 0.043 0.000 1.142 285 P CA 1.154 64.267 63.100 0.022 0.000 0.788 285 P CB 0.175 31.875 31.700 -0.002 0.000 0.767 286 V N -0.711 119.246 119.914 0.072 0.000 2.991 286 V HA 0.356 4.476 4.120 -0.000 0.000 0.355 286 V C 0.766 176.971 176.094 0.184 0.000 1.384 286 V CA -0.428 61.950 62.300 0.131 0.000 1.171 286 V CB -0.506 31.382 31.823 0.108 0.000 1.190 286 V HN 0.095 nan 8.190 nan 0.000 0.540 287 A N 1.559 124.457 122.820 0.129 0.000 1.646 287 A HA -0.184 4.136 4.320 -0.000 0.000 0.243 287 A C 0.489 178.158 177.584 0.142 0.000 1.137 287 A CA 1.335 53.444 52.037 0.121 0.000 0.841 287 A CB -0.716 18.333 19.000 0.082 0.000 1.098 287 A HN 0.586 nan 8.150 nan 0.000 0.302 288 E N 0.325 120.650 120.200 0.208 0.000 2.331 288 E HA 0.415 4.765 4.350 -0.000 0.000 0.275 288 E C -0.689 176.095 176.600 0.307 0.000 0.895 288 E CA -0.600 55.924 56.400 0.206 0.000 0.753 288 E CB 1.916 31.758 29.700 0.236 0.000 1.216 288 E HN 0.367 nan 8.360 nan 0.000 0.434 289 T N 2.643 117.331 114.554 0.224 0.000 2.837 289 T HA 0.615 4.965 4.350 -0.000 0.000 0.285 289 T C -0.419 174.476 174.700 0.324 0.000 0.984 289 T CA -0.381 61.846 62.100 0.212 0.000 1.049 289 T CB -0.025 68.898 68.868 0.091 0.000 0.947 289 T HN 0.369 nan 8.240 nan 0.000 0.472 290 F N 0.404 120.418 119.950 0.105 0.000 2.668 290 F HA 0.606 5.132 4.527 -0.000 0.000 0.309 290 F C -1.777 174.134 175.800 0.185 0.000 1.117 290 F CA -1.999 56.073 58.000 0.120 0.000 0.951 290 F CB 1.020 40.077 39.000 0.095 0.000 1.323 290 F HN 0.434 nan 8.300 nan 0.000 0.451 291 Y N 2.359 122.709 120.300 0.084 0.000 2.454 291 Y HA 0.728 5.278 4.550 -0.000 0.000 0.345 291 Y C -0.621 175.337 175.900 0.096 0.000 0.970 291 Y CA -1.619 56.486 58.100 0.009 0.000 1.204 291 Y CB 0.936 39.431 38.460 0.060 0.000 1.122 291 Y HN 0.951 nan 8.280 nan 0.000 0.514 292 A N 9.387 132.039 122.820 -0.279 0.000 2.786 292 A HA 0.426 4.746 4.320 -0.000 0.000 0.346 292 A C -2.739 174.653 177.584 -0.321 0.000 1.265 292 A CA -1.632 50.312 52.037 -0.155 0.000 0.858 292 A CB -0.251 18.845 19.000 0.160 0.000 1.118 292 A HN 0.570 nan 8.150 nan 0.000 0.482 293 P HA 0.269 nan 4.420 nan 0.000 0.263 293 P C -0.806 176.410 177.300 -0.139 0.000 1.601 293 P CA 0.527 63.401 63.100 -0.377 0.000 1.161 293 P CB 0.076 31.519 31.700 -0.429 0.000 1.730 294 L N 2.323 123.489 121.223 -0.095 0.000 2.388 294 L HA 0.321 4.660 4.340 -0.000 0.000 0.264 294 L C 1.860 178.662 176.870 -0.114 0.000 0.998 294 L CA -1.161 53.634 54.840 -0.074 0.000 0.817 294 L CB 2.119 44.162 42.059 -0.026 0.000 1.338 294 L HN -0.144 nan 8.230 nan 0.000 0.414 295 V N 1.354 121.143 119.914 -0.208 0.000 2.332 295 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 295 V C 2.294 178.243 176.094 -0.241 0.000 1.055 295 V CA 2.393 64.463 62.300 -0.383 0.000 1.038 295 V CB -0.777 30.662 31.823 -0.641 0.000 0.651 295 V HN 1.049 nan 8.190 nan 0.000 0.450 296 N N 0.411 119.023 118.700 -0.147 0.000 2.289 296 N HA -0.214 4.526 4.740 -0.000 0.000 0.184 296 N C 1.416 176.927 175.510 0.000 0.000 1.016 296 N CA 1.684 54.693 53.050 -0.069 0.000 0.872 296 N CB -0.508 37.957 38.487 -0.035 0.000 0.973 296 N HN 0.474 nan 8.380 nan 0.000 0.433 297 N N 1.344 120.051 118.700 0.011 0.000 2.216 297 N HA 0.020 4.760 4.740 -0.000 0.000 0.183 297 N C 1.870 177.376 175.510 -0.006 0.000 1.017 297 N CA 1.182 54.269 53.050 0.063 0.000 0.861 297 N CB -0.369 38.148 38.487 0.050 0.000 0.986 297 N HN 0.411 nan 8.380 nan 0.000 0.428 298 A N 0.910 123.716 122.820 -0.024 0.000 1.858 298 A HA -0.077 4.242 4.320 -0.000 0.000 0.216 298 A C 2.489 180.080 177.584 0.012 0.000 1.190 298 A CA 1.400 53.440 52.037 0.004 0.000 0.617 298 A CB -0.835 18.198 19.000 0.054 0.000 0.827 298 A HN 0.080 nan 8.150 nan 0.000 0.443 299 V N -0.040 119.871 119.914 -0.005 0.000 2.295 299 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 299 V C 2.656 178.764 176.094 0.024 0.000 1.049 299 V CA 2.309 64.618 62.300 0.015 0.000 1.024 299 V CB -0.879 30.932 31.823 -0.020 0.000 0.648 299 V HN 0.511 nan 8.190 nan 0.000 0.447 300 R N 0.529 121.054 120.500 0.042 0.000 2.066 300 R HA -0.129 4.210 4.340 -0.000 0.000 0.232 300 R C 2.550 178.870 176.300 0.032 0.000 1.131 300 R CA 1.957 58.120 56.100 0.105 0.000 0.955 300 R CB -0.853 29.590 30.300 0.238 0.000 0.851 300 R HN 0.748 nan 8.270 nan 0.000 0.432 301 T N -1.927 112.532 114.554 -0.158 0.000 2.788 301 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 301 T C 2.123 176.726 174.700 -0.161 0.000 1.044 301 T CA 1.214 63.068 62.100 -0.410 0.000 1.139 301 T CB -0.675 67.879 68.868 -0.522 0.000 0.867 301 T HN 0.344 nan 8.240 nan 0.000 0.454 302 G N 1.723 110.483 108.800 -0.067 0.000 2.421 302 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.216 302 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.216 302 G C 1.549 176.448 174.900 -0.001 0.000 1.171 302 G CA 0.716 45.806 45.100 -0.017 0.000 0.775 302 G HN 0.522 nan 8.290 nan 0.000 0.543 303 L N 0.259 121.491 121.223 0.015 0.000 2.131 303 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 303 L C 2.885 179.777 176.870 0.036 0.000 1.092 303 L CA 0.375 55.232 54.840 0.029 0.000 0.759 303 L CB -0.277 41.804 42.059 0.037 0.000 0.903 303 L HN 0.117 nan 8.230 nan 0.000 0.435 304 V N -0.731 119.207 119.914 0.041 0.000 2.446 304 V HA -0.158 3.961 4.120 -0.000 0.000 0.244 304 V C 2.481 178.610 176.094 0.060 0.000 1.039 304 V CA 1.278 63.627 62.300 0.081 0.000 1.045 304 V CB -0.021 31.887 31.823 0.142 0.000 0.681 304 V HN 0.338 nan 8.190 nan 0.000 0.459 305 V N 0.368 120.281 119.914 -0.002 0.000 2.324 305 V HA -0.275 3.844 4.120 -0.000 0.000 0.250 305 V C 2.636 178.664 176.094 -0.109 0.000 1.060 305 V CA 1.973 64.239 62.300 -0.057 0.000 1.042 305 V CB -1.897 29.863 31.823 -0.104 0.000 0.650 305 V HN 0.433 nan 8.190 nan 0.000 0.450 306 A N 0.968 123.759 122.820 -0.048 0.000 2.093 306 A HA -0.223 4.097 4.320 -0.000 0.000 0.222 306 A C 1.913 179.505 177.584 0.015 0.000 1.162 306 A CA 2.204 54.235 52.037 -0.010 0.000 0.655 306 A CB -0.761 18.249 19.000 0.016 0.000 0.805 306 A HN 0.709 nan 8.150 nan 0.000 0.461 307 N N -0.386 118.336 118.700 0.036 0.000 2.230 307 N HA 0.036 4.776 4.740 -0.000 0.000 0.202 307 N C -0.120 175.427 175.510 0.061 0.000 1.119 307 N CA 0.084 53.169 53.050 0.060 0.000 0.851 307 N CB 0.283 38.877 38.487 0.178 0.000 0.990 307 N HN 0.439 nan 8.380 nan 0.000 0.497 308 N N 0.292 119.016 118.700 0.039 0.000 2.241 308 N HA 0.212 4.952 4.740 -0.000 0.000 0.238 308 N C 1.239 176.740 175.510 -0.015 0.000 1.244 308 N CA -0.050 53.046 53.050 0.077 0.000 0.880 308 N CB 0.909 39.539 38.487 0.239 0.000 1.179 308 N HN 0.149 nan 8.380 nan 0.000 0.513 309 L N 0.142 121.282 121.223 -0.139 0.000 2.291 309 L HA 0.010 4.350 4.340 -0.000 0.000 0.214 309 L C 1.508 178.435 176.870 0.095 0.000 1.120 309 L CA 1.293 55.983 54.840 -0.249 0.000 0.799 309 L CB 0.120 42.064 42.059 -0.191 0.000 0.925 309 L HN 0.122 nan 8.230 nan 0.000 0.446 310 E N -1.815 118.459 120.200 0.122 0.000 2.406 310 E HA 0.123 4.472 4.350 -0.000 0.000 0.204 310 E C 0.236 176.885 176.600 0.081 0.000 0.820 310 E CA -0.056 56.416 56.400 0.120 0.000 1.136 310 E CB 0.949 30.723 29.700 0.123 0.000 1.129 310 E HN 0.057 nan 8.360 nan 0.000 0.530 311 E N 1.140 121.369 120.200 0.048 0.000 2.266 311 E HA 0.240 4.590 4.350 -0.000 0.000 0.268 311 E C -1.096 175.457 176.600 -0.079 0.000 0.879 311 E CA -0.771 55.617 56.400 -0.020 0.000 0.762 311 E CB 1.720 31.403 29.700 -0.028 0.000 1.199 311 E HN -0.190 nan 8.360 nan 0.000 0.422 312 K N 1.706 121.970 120.400 -0.227 0.000 2.034 312 K HA 0.109 4.429 4.320 -0.000 0.000 0.225 312 K C 0.748 177.208 176.600 -0.233 0.000 1.190 312 K CA 0.290 56.239 56.287 -0.562 0.000 1.152 312 K CB -0.601 31.205 32.500 -1.157 0.000 1.300 312 K HN 0.371 nan 8.250 nan 0.000 0.268 313 T N 0.777 115.299 114.554 -0.054 0.000 2.814 313 T HA 0.013 4.363 4.350 -0.000 0.000 0.254 313 T C 0.178 174.736 174.700 -0.235 0.000 1.037 313 T CA 0.876 62.851 62.100 -0.208 0.000 1.143 313 T CB 0.012 68.651 68.868 -0.381 0.000 0.866 313 T HN 0.404 nan 8.240 nan 0.000 0.431 314 H N 1.412 120.670 119.070 0.314 0.000 2.823 314 H HA 0.438 4.993 4.556 -0.000 0.000 0.332 314 H C -0.385 175.015 175.328 0.120 0.000 0.980 314 H CA -0.617 55.557 56.048 0.210 0.000 1.286 314 H CB 0.905 30.742 29.762 0.125 0.000 1.541 314 H HN 0.113 nan 8.280 nan 0.000 0.521 315 R N 1.367 121.880 120.500 0.021 0.000 2.623 315 R HA 0.029 4.368 4.340 -0.000 0.000 0.271 315 R C 0.042 176.327 176.300 -0.025 0.000 1.043 315 R CA -0.241 55.661 56.100 -0.329 0.000 1.083 315 R CB 0.546 30.642 30.300 -0.339 0.000 0.974 315 R HN 0.292 nan 8.270 nan 0.000 0.436 316 F N 3.542 123.395 119.950 -0.161 0.000 2.495 316 F HA 0.014 4.541 4.527 -0.000 0.000 0.365 316 F C 1.157 176.921 175.800 -0.060 0.000 1.090 316 F CA -0.616 57.346 58.000 -0.063 0.000 1.235 316 F CB 0.457 39.435 39.000 -0.038 0.000 1.119 316 F HN 0.495 nan 8.300 nan 0.000 0.562 317 I N 4.540 124.757 120.570 -0.588 0.000 2.676 317 I HA 0.194 4.364 4.170 -0.000 0.000 0.259 317 I C 0.956 176.689 176.117 -0.640 0.000 1.194 317 I CA 1.442 62.446 61.300 -0.492 0.000 1.473 317 I CB -1.190 36.604 38.000 -0.343 0.000 1.096 317 I HN 0.889 nan 8.210 nan 0.000 0.443 318 G N -0.267 107.713 108.800 -1.367 0.000 2.566 318 G HA2 0.027 3.986 3.960 -0.000 0.000 0.599 318 G HA3 0.027 3.986 3.960 -0.000 0.000 0.599 318 G C -0.684 173.943 174.900 -0.455 0.000 1.292 318 G CA -0.181 44.480 45.100 -0.732 0.000 0.922 318 G HN 0.636 nan 8.290 nan 0.000 0.514 319 S N -1.569 114.121 115.700 -0.016 0.000 2.568 319 S HA 0.777 5.247 4.470 -0.000 0.000 0.293 319 S C 0.426 175.209 174.600 0.305 0.000 1.089 319 S CA -0.388 57.902 58.200 0.149 0.000 0.945 319 S CB 1.594 64.923 63.200 0.215 0.000 1.077 319 S HN 1.154 nan 8.310 nan 0.000 0.485 320 L N 2.890 124.223 121.223 0.183 0.000 3.122 320 L HA 0.486 4.826 4.340 -0.000 0.000 0.274 320 L C 0.540 177.450 176.870 0.066 0.000 1.222 320 L CA -0.308 54.581 54.840 0.081 0.000 1.028 320 L CB -0.029 42.029 42.059 -0.000 0.000 1.386 320 L HN 0.809 nan 8.230 nan 0.000 0.578 321 R N 0.754 121.374 120.500 0.200 0.000 3.333 321 R HA -0.128 4.211 4.340 -0.000 0.000 0.256 321 R C 0.117 176.540 176.300 0.204 0.000 1.010 321 R CA 0.568 56.806 56.100 0.230 0.000 0.680 321 R CB -2.048 28.319 30.300 0.112 0.000 1.102 321 R HN 0.262 nan 8.270 nan 0.000 0.440 325 T N -0.193 114.403 114.554 0.070 0.000 2.645 325 T HA 0.750 5.100 4.350 -0.000 0.000 0.300 325 T C -1.596 173.136 174.700 0.053 0.000 1.210 325 T CA -0.623 61.508 62.100 0.051 0.000 1.034 325 T CB 1.878 70.751 68.868 0.009 0.000 1.537 325 T HN 0.650 nan 8.240 nan 0.000 0.492 326 K N 1.745 122.127 120.400 -0.031 0.000 2.541 326 K HA 0.678 4.998 4.320 -0.000 0.000 0.250 326 K C -1.849 174.671 176.600 -0.132 0.000 0.950 326 K CA -0.589 55.594 56.287 -0.173 0.000 0.805 326 K CB 1.637 33.944 32.500 -0.322 0.000 1.166 326 K HN 0.357 nan 8.250 nan 0.000 0.430 327 V N 4.781 124.633 119.914 -0.103 0.000 2.313 327 V HA 0.445 4.565 4.120 -0.000 0.000 0.278 327 V C 0.894 176.968 176.094 -0.034 0.000 1.017 327 V CA 0.474 62.742 62.300 -0.053 0.000 0.823 327 V CB 0.272 32.078 31.823 -0.028 0.000 1.010 327 V HN 1.157 nan 8.190 nan 0.000 0.443 328 G N 5.140 113.894 108.800 -0.076 0.000 2.565 328 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.295 328 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.295 328 G C 0.455 175.258 174.900 -0.161 0.000 1.165 328 G CA 0.560 45.616 45.100 -0.074 0.000 0.977 328 G HN 0.580 nan 8.290 nan 0.000 0.546 329 D N 0.356 120.644 120.400 -0.187 0.000 2.339 329 D HA 0.203 4.842 4.640 -0.000 0.000 0.217 329 D C 0.264 176.266 176.300 -0.497 0.000 1.050 329 D CA 0.476 54.262 54.000 -0.357 0.000 0.856 329 D CB 0.169 40.731 40.800 -0.397 0.000 0.922 329 D HN 0.343 nan 8.370 nan 0.000 0.518 330 Y N 0.143 120.297 120.300 -0.243 0.000 2.313 330 Y HA 0.232 4.782 4.550 -0.000 0.000 0.332 330 Y C -0.032 175.685 175.900 -0.306 0.000 1.071 330 Y CA -0.749 57.225 58.100 -0.211 0.000 1.169 330 Y CB 0.538 38.906 38.460 -0.152 0.000 1.192 330 Y HN -0.173 nan 8.280 nan 0.000 0.487 331 Y N 3.809 124.162 120.300 0.089 0.000 2.327 331 Y HA 0.516 5.066 4.550 -0.001 0.000 0.336 331 Y C -0.397 175.541 175.900 0.064 0.000 1.035 331 Y CA -0.524 57.607 58.100 0.051 0.000 1.165 331 Y CB 0.720 39.197 38.460 0.028 0.000 1.181 331 Y HN 0.370 nan 8.280 nan 0.000 0.494 332 L N 3.437 124.767 121.223 0.178 0.000 2.386 332 L HA 0.923 5.262 4.340 -0.000 0.000 0.271 332 L C -0.589 176.466 176.870 0.308 0.000 0.993 332 L CA -0.932 54.020 54.840 0.188 0.000 0.819 332 L CB 2.000 44.041 42.059 -0.031 0.000 1.294 332 L HN 0.686 nan 8.230 nan 0.000 0.414 333 A N 1.826 124.881 122.820 0.393 0.000 2.539 333 A HA 0.897 5.217 4.320 -0.000 0.000 0.296 333 A C -1.028 176.601 177.584 0.075 0.000 1.073 333 A CA -0.507 51.647 52.037 0.195 0.000 0.700 333 A CB 2.261 21.323 19.000 0.103 0.000 1.296 333 A HN 0.538 nan 8.150 nan 0.000 0.405 334 S N -0.293 115.345 115.700 -0.102 0.000 2.570 334 S HA 0.863 5.333 4.470 -0.000 0.000 0.270 334 S C -1.049 173.488 174.600 -0.106 0.000 1.149 334 S CA 0.279 58.325 58.200 -0.257 0.000 0.837 334 S CB 1.998 64.826 63.200 -0.620 0.000 1.124 334 S HN 1.919 nan 8.310 nan 0.000 0.465 335 T N 1.451 115.937 114.554 -0.115 0.000 3.087 335 T HA 0.616 4.966 4.350 -0.000 0.000 0.351 335 T C 0.025 174.655 174.700 -0.117 0.000 1.520 335 T CA 1.080 63.136 62.100 -0.073 0.000 1.111 335 T CB 0.378 69.214 68.868 -0.052 0.000 1.353 335 T HN 2.381 nan 8.240 nan 0.000 0.481 336 G N 2.362 111.084 108.800 -0.131 0.000 2.632 336 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.224 336 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.224 336 G C -0.855 173.886 174.900 -0.266 0.000 1.341 336 G CA -0.329 44.660 45.100 -0.185 0.000 0.880 336 G HN 0.996 nan 8.290 nan 0.000 0.566 337 L N 1.428 122.469 121.223 -0.303 0.000 2.397 337 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 337 L C 1.575 178.277 176.870 -0.280 0.000 1.148 337 L CA -0.057 54.558 54.840 -0.376 0.000 0.825 337 L CB 1.025 42.774 42.059 -0.517 0.000 1.117 337 L HN 0.988 nan 8.230 nan 0.000 0.456 338 T N -2.290 112.113 114.554 -0.252 0.000 2.918 338 T HA 0.131 4.480 4.350 -0.000 0.000 0.283 338 T C 0.798 175.401 174.700 -0.161 0.000 1.001 338 T CA -0.719 61.273 62.100 -0.180 0.000 1.041 338 T CB 1.800 70.582 68.868 -0.143 0.000 1.028 338 T HN 0.742 nan 8.240 nan 0.000 0.511 339 E N 0.674 120.798 120.200 -0.126 0.000 2.150 339 E HA -0.138 4.211 4.350 -0.000 0.000 0.193 339 E C 1.763 178.305 176.600 -0.097 0.000 0.985 339 E CA 1.342 57.668 56.400 -0.123 0.000 0.814 339 E CB -0.407 29.230 29.700 -0.105 0.000 0.752 339 E HN 0.799 nan 8.360 nan 0.000 0.466 340 T N 1.291 115.804 114.554 -0.069 0.000 2.720 340 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 340 T C 1.430 176.133 174.700 0.005 0.000 1.037 340 T CA 1.714 63.791 62.100 -0.039 0.000 1.144 340 T CB -0.285 68.574 68.868 -0.016 0.000 0.864 340 T HN 0.504 nan 8.240 nan 0.000 0.444 341 E N 0.982 121.214 120.200 0.054 0.000 2.511 341 E HA 0.125 4.475 4.350 -0.000 0.000 0.196 341 E C 2.141 178.900 176.600 0.266 0.000 1.066 341 E CA 0.419 56.974 56.400 0.258 0.000 0.871 341 E CB -0.369 29.469 29.700 0.230 0.000 0.863 341 E HN 0.464 nan 8.360 nan 0.000 0.520 342 G N 1.771 110.585 108.800 0.023 0.000 2.559 342 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 342 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 342 G C 1.459 176.389 174.900 0.050 0.000 1.126 342 G CA 0.468 45.572 45.100 0.007 0.000 0.778 342 G HN 0.326 nan 8.290 nan 0.000 0.543 343 L N -0.866 120.281 121.223 -0.126 0.000 2.275 343 L HA 0.246 4.586 4.340 -0.000 0.000 0.215 343 L C 1.296 177.949 176.870 -0.362 0.000 1.119 343 L CA 1.246 55.879 54.840 -0.346 0.000 0.790 343 L CB -0.327 41.345 42.059 -0.646 0.000 0.919 343 L HN 0.132 nan 8.230 nan 0.000 0.443 344 F N -1.230 118.806 119.950 0.144 0.000 2.639 344 F HA 0.340 4.867 4.527 -0.000 0.000 0.300 344 F C 0.000 175.697 175.800 -0.171 0.000 1.109 344 F CA -0.611 57.386 58.000 -0.004 0.000 1.335 344 F CB -0.349 38.612 39.000 -0.065 0.000 1.014 344 F HN -0.153 nan 8.300 nan 0.000 0.537 345 F N -0.288 119.704 119.950 0.071 0.000 2.593 345 F HA 0.459 4.985 4.527 -0.000 0.000 0.320 345 F C -1.484 174.319 175.800 0.005 0.000 1.060 345 F CA -2.551 55.472 58.000 0.039 0.000 0.940 345 F CB 0.807 39.815 39.000 0.013 0.000 1.268 345 F HN -0.308 nan 8.300 nan 0.000 0.475 346 P HA -0.067 nan 4.420 nan 0.000 0.217 346 P C -0.370 176.979 177.300 0.081 0.000 1.151 346 P CA 0.943 64.099 63.100 0.093 0.000 0.828 346 P CB 0.134 31.878 31.700 0.074 0.000 0.788 347 Q N -0.038 119.823 119.800 0.103 0.000 2.333 347 Q HA 0.080 4.420 4.340 -0.000 0.000 0.299 347 Q C -0.031 175.974 176.000 0.008 0.000 1.067 347 Q CA 1.014 56.843 55.803 0.043 0.000 0.943 347 Q CB -0.684 28.065 28.738 0.017 0.000 1.233 347 Q HN 0.022 nan 8.270 nan 0.000 0.401 348 T N 3.781 118.324 114.554 -0.018 0.000 2.782 348 T HA 0.330 4.680 4.350 -0.000 0.000 0.298 348 T C 0.024 174.662 174.700 -0.103 0.000 0.944 348 T CA -0.414 61.658 62.100 -0.047 0.000 1.001 348 T CB -0.082 68.765 68.868 -0.035 0.000 0.932 348 T HN 0.287 nan 8.240 nan 0.000 0.524 349 L N 2.955 124.098 121.223 -0.134 0.000 2.371 349 L HA 0.684 5.023 4.340 -0.000 0.000 0.272 349 L C 0.573 177.263 176.870 -0.299 0.000 1.124 349 L CA -0.572 54.133 54.840 -0.225 0.000 0.816 349 L CB 0.746 42.683 42.059 -0.204 0.000 1.129 349 L HN 0.624 nan 8.230 nan 0.000 0.448 350 A N 2.345 124.841 122.820 -0.539 0.000 2.485 350 A HA 0.913 5.232 4.320 -0.000 0.000 0.292 350 A C -0.707 176.452 177.584 -0.708 0.000 1.147 350 A CA -0.321 51.358 52.037 -0.597 0.000 0.750 350 A CB 2.126 20.716 19.000 -0.685 0.000 1.331 350 A HN 0.686 nan 8.150 nan 0.000 0.419 351 S N -0.643 114.864 115.700 -0.322 0.000 2.588 351 S HA 0.785 5.255 4.470 -0.000 0.000 0.269 351 S C -1.105 173.561 174.600 0.110 0.000 1.157 351 S CA -0.434 57.729 58.200 -0.062 0.000 0.824 351 S CB 0.976 64.130 63.200 -0.076 0.000 1.126 351 S HN 1.700 nan 8.310 nan 0.000 0.464 352 I N 0.487 121.144 120.570 0.146 0.000 2.894 352 I HA 0.662 4.832 4.170 -0.000 0.000 0.302 352 I C -1.923 174.230 176.117 0.059 0.000 1.188 352 I CA -1.344 60.019 61.300 0.106 0.000 1.014 352 I CB 1.857 39.931 38.000 0.123 0.000 1.242 352 I HN 0.846 nan 8.210 nan 0.000 0.430 353 I N 6.200 126.794 120.570 0.041 0.000 2.509 353 I HA 0.497 4.667 4.170 -0.000 0.000 0.293 353 I C -1.034 175.099 176.117 0.025 0.000 1.020 353 I CA -0.871 60.446 61.300 0.027 0.000 1.088 353 I CB 2.005 40.017 38.000 0.020 0.000 1.267 353 I HN 0.150 nan 8.210 nan 0.000 0.430 354 V N 6.439 126.362 119.914 0.015 0.000 2.555 354 V HA 0.528 4.647 4.120 -0.000 0.000 0.302 354 V C -0.255 175.845 176.094 0.010 0.000 1.038 354 V CA -0.688 61.619 62.300 0.012 0.000 0.887 354 V CB 2.146 33.963 31.823 -0.009 0.000 0.991 354 V HN 0.649 nan 8.190 nan 0.000 0.434 355 R N 3.378 123.887 120.500 0.016 0.000 2.534 355 R HA 0.666 5.006 4.340 -0.000 0.000 0.301 355 R C -0.987 175.320 176.300 0.010 0.000 0.961 355 R CA -0.597 55.511 56.100 0.014 0.000 0.871 355 R CB 2.215 32.526 30.300 0.018 0.000 1.170 355 R HN 0.736 nan 8.270 nan 0.000 0.446 356 Q N 3.666 123.467 119.800 0.002 0.000 2.280 356 Q HA 0.331 4.671 4.340 -0.000 0.000 0.259 356 Q C -2.757 173.238 176.000 -0.008 0.000 0.964 356 Q CA -2.033 53.766 55.803 -0.005 0.000 0.844 356 Q CB 2.797 31.522 28.738 -0.021 0.000 1.334 356 Q HN 0.248 nan 8.270 nan 0.000 0.423 357 P HA -0.004 nan 4.420 nan 0.000 0.266 357 P C -0.909 176.385 177.300 -0.011 0.000 1.195 357 P CA 0.248 63.346 63.100 -0.003 0.000 0.768 357 P CB 0.601 32.296 31.700 -0.009 0.000 0.838 358 A N 6.083 128.902 122.820 -0.001 0.000 2.547 358 A HA 0.046 4.366 4.320 -0.000 0.000 0.233 358 A C -1.029 176.547 177.584 -0.013 0.000 1.067 358 A CA -0.443 51.588 52.037 -0.010 0.000 0.763 358 A CB -1.289 17.710 19.000 -0.002 0.000 1.007 358 A HN 0.504 nan 8.150 nan 0.000 0.506 359 P HA -0.164 nan 4.420 nan 0.000 0.222 359 P C -1.768 175.523 177.300 -0.014 0.000 1.152 359 P CA 1.386 64.465 63.100 -0.036 0.000 0.838 359 P CB -0.817 30.851 31.700 -0.054 0.000 0.771 360 P HA 0.047 nan 4.420 nan 0.000 0.241 360 P C -0.022 177.327 177.300 0.081 0.000 1.760 360 P CA 0.170 63.298 63.100 0.047 0.000 1.081 360 P CB -0.544 31.195 31.700 0.065 0.000 1.975 361 L N 1.610 122.854 121.223 0.034 0.000 3.895 361 L HA -0.263 4.077 4.340 -0.000 0.000 0.511 361 L C 0.226 177.004 176.870 -0.155 0.000 1.222 361 L CA 1.202 56.048 54.840 0.010 0.000 0.739 361 L CB -1.756 40.347 42.059 0.075 0.000 1.425 361 L HN 0.628 nan 8.230 nan 0.000 0.817 362 Q N 0.216 119.945 119.800 -0.119 0.000 2.437 362 Q HA -0.253 4.087 4.340 -0.000 0.000 0.354 362 Q C 0.712 176.528 176.000 -0.307 0.000 1.402 362 Q CA 1.158 56.860 55.803 -0.168 0.000 1.020 362 Q CB -0.465 28.184 28.738 -0.147 0.000 1.220 362 Q HN 0.662 nan 8.270 nan 0.000 0.368 363 H N -2.677 116.400 119.070 0.011 0.000 3.329 363 H HA 0.124 4.680 4.556 -0.000 0.000 0.234 363 H C 1.283 176.613 175.328 0.004 0.000 0.957 363 H CA 0.828 56.881 56.048 0.008 0.000 1.066 363 H CB 0.292 30.059 29.762 0.008 0.000 1.435 363 H HN 0.436 nan 8.280 nan 0.000 0.513 364 G N 0.585 109.456 108.800 0.118 0.000 2.527 364 G HA2 0.031 3.991 3.960 -0.000 0.000 0.279 364 G HA3 0.031 3.991 3.960 -0.000 0.000 0.279 364 G C 0.207 175.131 174.900 0.041 0.000 1.374 364 G CA 0.262 45.399 45.100 0.062 0.000 1.053 364 G HN 0.208 nan 8.290 nan 0.000 0.539 365 T N -0.959 113.610 114.554 0.025 0.000 2.913 365 T HA 0.193 4.543 4.350 -0.000 0.000 0.297 365 T C 0.534 175.247 174.700 0.022 0.000 1.029 365 T CA -0.226 61.886 62.100 0.020 0.000 1.104 365 T CB 0.477 69.352 68.868 0.011 0.000 0.964 365 T HN 0.500 nan 8.240 nan 0.000 0.532 366 E N 2.836 123.053 120.200 0.028 0.000 2.481 366 E HA 0.103 4.453 4.350 -0.000 0.000 0.263 366 E C -0.636 175.987 176.600 0.038 0.000 0.992 366 E CA 0.159 56.577 56.400 0.031 0.000 0.938 366 E CB 0.306 30.028 29.700 0.038 0.000 0.933 366 E HN 0.534 nan 8.360 nan 0.000 0.453 367 I N 5.879 126.465 120.570 0.027 0.000 2.410 367 I HA 0.208 4.378 4.170 -0.000 0.000 0.286 367 I C -0.416 175.716 176.117 0.026 0.000 1.009 367 I CA -0.654 60.663 61.300 0.028 0.000 1.111 367 I CB 1.235 39.237 38.000 0.004 0.000 1.262 367 I HN 0.436 nan 8.210 nan 0.000 0.443 368 L N 5.680 126.928 121.223 0.041 0.000 2.276 368 L HA 0.637 4.977 4.340 -0.000 0.000 0.286 368 L C 0.339 177.232 176.870 0.038 0.000 1.061 368 L CA -0.241 54.620 54.840 0.034 0.000 0.807 368 L CB 1.426 43.504 42.059 0.032 0.000 1.177 368 L HN 0.705 nan 8.230 nan 0.000 0.429 369 G N 3.660 112.473 108.800 0.023 0.000 2.643 369 G HA2 0.441 4.400 3.960 -0.000 0.000 0.305 369 G HA3 0.441 4.400 3.960 -0.000 0.000 0.305 369 G C -1.555 173.356 174.900 0.018 0.000 1.387 369 G CA -0.485 44.626 45.100 0.018 0.000 0.982 369 G HN 0.487 nan 8.290 nan 0.000 0.501 370 K N 1.993 122.409 120.400 0.027 0.000 2.270 370 K HA 0.688 5.007 4.320 -0.000 0.000 0.255 370 K C -1.567 175.038 176.600 0.010 0.000 0.936 370 K CA -0.840 55.460 56.287 0.022 0.000 0.809 370 K CB 2.036 34.554 32.500 0.030 0.000 1.131 370 K HN 0.337 nan 8.250 nan 0.000 0.427 371 L N 5.627 126.867 121.223 0.028 0.000 2.356 371 L HA 0.501 4.841 4.340 -0.000 0.000 0.277 371 L C -1.354 175.576 176.870 0.099 0.000 0.996 371 L CA -0.644 54.224 54.840 0.046 0.000 0.822 371 L CB 1.425 43.511 42.059 0.044 0.000 1.256 371 L HN 0.562 nan 8.230 nan 0.000 0.413 372 I N 5.927 126.521 120.570 0.040 0.000 2.354 372 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 372 I C -0.587 175.550 176.117 0.033 0.000 0.989 372 I CA -0.517 60.759 61.300 -0.040 0.000 1.188 372 I CB 0.867 38.793 38.000 -0.123 0.000 1.342 372 I HN 0.629 nan 8.210 nan 0.000 0.457 373 Y N 2.366 122.622 120.300 -0.074 0.000 2.609 373 Y HA 0.588 5.138 4.550 -0.001 0.000 0.342 373 Y C -0.529 175.339 175.900 -0.054 0.000 1.058 373 Y CA -1.569 56.492 58.100 -0.064 0.000 1.055 373 Y CB 0.695 39.126 38.460 -0.048 0.000 1.292 373 Y HN 0.454 nan 8.280 nan 0.000 0.476 374 D N 1.692 122.141 120.400 0.082 0.000 2.317 374 D HA 0.075 4.715 4.640 -0.000 0.000 0.252 374 D C 0.498 176.866 176.300 0.114 0.000 1.174 374 D CA 0.029 54.041 54.000 0.019 0.000 0.866 374 D CB 1.518 42.342 40.800 0.039 0.000 1.127 374 D HN 0.817 nan 8.370 nan 0.000 0.467 375 K N 2.541 122.944 120.400 0.004 0.000 2.362 375 K HA -0.036 4.283 4.320 -0.000 0.000 0.200 375 K C 1.366 178.027 176.600 0.101 0.000 1.046 375 K CA 0.561 56.899 56.287 0.086 0.000 0.952 375 K CB 0.427 32.917 32.500 -0.016 0.000 0.753 375 K HN 0.294 nan 8.250 nan 0.000 0.466 376 V N -1.080 118.874 119.914 0.066 0.000 2.672 376 V HA -0.082 4.038 4.120 -0.000 0.000 0.242 376 V C 2.005 178.136 176.094 0.062 0.000 1.059 376 V CA 1.632 63.965 62.300 0.055 0.000 1.081 376 V CB 0.462 32.306 31.823 0.035 0.000 0.752 376 V HN 0.294 nan 8.190 nan 0.000 0.472 377 T N -1.465 113.127 114.554 0.064 0.000 3.051 377 T HA 0.011 4.361 4.350 -0.000 0.000 0.255 377 T C 1.006 175.746 174.700 0.067 0.000 1.085 377 T CA 0.499 62.632 62.100 0.056 0.000 1.109 377 T CB -0.072 68.822 68.868 0.043 0.000 0.921 377 T HN 0.562 nan 8.240 nan 0.000 0.488 378 Q N 0.442 120.308 119.800 0.110 0.000 2.489 378 Q HA -0.136 4.204 4.340 -0.000 0.000 0.259 378 Q C -0.500 175.539 176.000 0.065 0.000 0.934 378 Q CA 0.330 56.199 55.803 0.111 0.000 1.131 378 Q CB -0.709 28.064 28.738 0.059 0.000 1.472 378 Q HN 0.381 nan 8.270 nan 0.000 0.560 379 R N 0.650 121.194 120.500 0.073 0.000 2.390 379 R HA 0.317 4.657 4.340 -0.000 0.000 0.291 379 R C 0.139 176.474 176.300 0.059 0.000 1.070 379 R CA -0.245 55.878 56.100 0.038 0.000 1.014 379 R CB 0.936 31.250 30.300 0.023 0.000 1.007 379 R HN -0.050 nan 8.270 nan 0.000 0.466 380 V N 5.508 125.434 119.914 0.020 0.000 2.555 380 V HA 0.069 4.188 4.120 -0.000 0.000 0.286 380 V C 1.443 177.532 176.094 -0.008 0.000 1.044 380 V CA 0.232 62.546 62.300 0.022 0.000 1.026 380 V CB 0.814 32.624 31.823 -0.022 0.000 0.981 380 V HN 0.686 nan 8.190 nan 0.000 0.480 381 L N 3.481 124.692 121.223 -0.020 0.000 2.840 381 L HA 0.553 4.893 4.340 -0.000 0.000 0.249 381 L C 0.904 177.703 176.870 -0.118 0.000 1.119 381 L CA 0.481 55.272 54.840 -0.083 0.000 0.930 381 L CB 0.740 42.727 42.059 -0.120 0.000 1.295 381 L HN 0.805 nan 8.230 nan 0.000 0.534 382 G N -0.024 108.720 108.800 -0.094 0.000 2.673 382 G HA2 0.729 4.688 3.960 -0.000 0.000 0.292 382 G HA3 0.729 4.688 3.960 -0.000 0.000 0.292 382 G C -2.054 172.797 174.900 -0.081 0.000 1.450 382 G CA 0.072 45.103 45.100 -0.115 0.000 0.837 382 G HN 0.003 nan 8.290 nan 0.000 0.505 383 A N 0.294 123.058 122.820 -0.093 0.000 2.574 383 A HA 0.874 5.194 4.320 -0.000 0.000 0.297 383 A C -0.934 176.596 177.584 -0.089 0.000 1.062 383 A CA -0.568 51.428 52.037 -0.068 0.000 0.686 383 A CB 1.937 20.904 19.000 -0.054 0.000 1.285 383 A HN 0.666 nan 8.150 nan 0.000 0.403 384 Q N 0.310 120.087 119.800 -0.039 0.000 2.372 384 Q HA 0.765 5.105 4.340 -0.000 0.000 0.273 384 Q C -1.617 174.463 176.000 0.133 0.000 1.078 384 Q CA -0.489 55.323 55.803 0.015 0.000 0.806 384 Q CB 2.933 31.715 28.738 0.073 0.000 1.332 384 Q HN 0.659 nan 8.270 nan 0.000 0.435 385 L N 1.066 122.437 121.223 0.246 0.000 2.436 385 L HA 0.693 5.033 4.340 -0.000 0.000 0.268 385 L C -1.368 175.631 176.870 0.216 0.000 0.974 385 L CA -0.927 54.021 54.840 0.179 0.000 0.826 385 L CB 2.116 44.241 42.059 0.110 0.000 1.291 385 L HN 0.667 nan 8.230 nan 0.000 0.406 386 C N 2.374 121.751 119.300 0.127 0.000 2.481 386 C HA 0.880 5.340 4.460 -0.000 0.000 0.324 386 C C -0.401 174.671 174.990 0.136 0.000 1.170 386 C CA -0.150 58.922 59.018 0.090 0.000 1.361 386 C CB 1.191 28.911 27.740 -0.033 0.000 1.977 386 C HN 0.910 nan 8.230 nan 0.000 0.459 387 S N 3.636 119.460 115.700 0.206 0.000 2.595 387 S HA 0.442 4.912 4.470 -0.000 0.000 0.270 387 S C -0.143 174.585 174.600 0.214 0.000 1.145 387 S CA -0.541 57.773 58.200 0.189 0.000 0.825 387 S CB 1.369 64.639 63.200 0.117 0.000 1.107 387 S HN 0.823 nan 8.310 nan 0.000 0.461 388 K N 0.737 121.197 120.400 0.101 0.000 2.400 388 K HA 0.131 4.450 4.320 -0.000 0.000 0.194 388 K C 0.319 177.048 176.600 0.215 0.000 1.033 388 K CA 0.138 56.452 56.287 0.045 0.000 1.021 388 K CB -0.084 32.339 32.500 -0.128 0.000 0.808 388 K HN 0.494 nan 8.250 nan 0.000 0.505 389 N N 1.376 120.156 118.700 0.133 0.000 2.498 389 N HA -0.023 4.717 4.740 -0.000 0.000 0.287 389 N C -0.631 174.778 175.510 -0.168 0.000 1.097 389 N CA -0.473 52.583 53.050 0.010 0.000 0.973 389 N CB 0.724 39.200 38.487 -0.019 0.000 1.153 389 N HN -0.159 nan 8.380 nan 0.000 0.472 390 N N 2.931 121.303 118.700 -0.546 0.000 2.605 390 N HA 0.026 4.766 4.740 -0.000 0.000 0.258 390 N C 0.003 175.273 175.510 -0.399 0.000 1.156 390 N CA -0.522 51.935 53.050 -0.989 0.000 1.008 390 N CB -0.595 37.184 38.487 -1.181 0.000 1.354 390 N HN 0.635 nan 8.380 nan 0.000 0.509 391 C N 1.580 120.745 119.300 -0.224 0.000 2.974 391 C HA 0.323 4.783 4.460 -0.000 0.000 0.282 391 C C 2.274 177.223 174.990 -0.068 0.000 1.292 391 C CA -0.592 58.359 59.018 -0.110 0.000 1.710 391 C CB -1.519 26.185 27.740 -0.060 0.000 2.036 391 C HN 0.629 nan 8.230 nan 0.000 0.629 392 L N 1.559 122.740 121.223 -0.069 0.000 2.123 392 L HA -0.268 4.072 4.340 -0.000 0.000 0.217 392 L C 2.897 179.758 176.870 -0.014 0.000 1.081 392 L CA 2.316 57.151 54.840 -0.008 0.000 0.772 392 L CB -0.683 41.385 42.059 0.015 0.000 0.890 392 L HN 0.433 nan 8.230 nan 0.000 0.437 393 E N 0.735 120.917 120.200 -0.029 0.000 2.267 393 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 393 E C 1.952 178.545 176.600 -0.013 0.000 0.998 393 E CA 1.268 57.658 56.400 -0.017 0.000 0.830 393 E CB -0.029 29.664 29.700 -0.012 0.000 0.751 393 E HN 0.326 nan 8.360 nan 0.000 0.491 394 K N -0.324 120.064 120.400 -0.020 0.000 2.280 394 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 394 K C 1.861 178.446 176.600 -0.025 0.000 1.047 394 K CA 0.862 57.133 56.287 -0.026 0.000 0.942 394 K CB -0.127 32.348 32.500 -0.043 0.000 0.739 394 K HN 0.198 nan 8.250 nan 0.000 0.457 395 I N 2.024 122.584 120.570 -0.016 0.000 2.394 395 I HA -0.223 3.946 4.170 -0.000 0.000 0.251 395 I C 1.343 177.447 176.117 -0.021 0.000 1.136 395 I CA 1.234 62.523 61.300 -0.017 0.000 1.425 395 I CB -0.136 37.860 38.000 -0.005 0.000 1.079 395 I HN 0.134 nan 8.210 nan 0.000 0.425 396 N N -0.399 118.292 118.700 -0.016 0.000 2.331 396 N HA -0.093 4.646 4.740 -0.000 0.000 0.180 396 N C 1.694 177.193 175.510 -0.018 0.000 1.019 396 N CA 1.614 54.654 53.050 -0.016 0.000 0.881 396 N CB -0.334 38.146 38.487 -0.011 0.000 0.972 396 N HN 0.371 nan 8.380 nan 0.000 0.435 397 T N 1.561 116.105 114.554 -0.018 0.000 2.770 397 T HA 0.097 4.447 4.350 -0.000 0.000 0.258 397 T C 2.199 176.879 174.700 -0.032 0.000 1.039 397 T CA 0.392 62.481 62.100 -0.019 0.000 1.143 397 T CB -0.193 68.665 68.868 -0.017 0.000 0.866 397 T HN 0.079 nan 8.240 nan 0.000 0.428 398 L N 0.975 122.174 121.223 -0.041 0.000 2.079 398 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 398 L C 2.992 179.834 176.870 -0.045 0.000 1.081 398 L CA 1.162 55.973 54.840 -0.049 0.000 0.752 398 L CB -0.636 41.392 42.059 -0.052 0.000 0.896 398 L HN 0.255 nan 8.230 nan 0.000 0.433 399 A N -0.194 122.603 122.820 -0.039 0.000 1.877 399 A HA -0.198 4.121 4.320 -0.000 0.000 0.216 399 A C 2.300 179.861 177.584 -0.038 0.000 1.186 399 A CA 1.398 53.412 52.037 -0.038 0.000 0.620 399 A CB -0.717 18.265 19.000 -0.029 0.000 0.822 399 A HN 0.361 nan 8.150 nan 0.000 0.443 400 L N -0.528 120.675 121.223 -0.033 0.000 2.083 400 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 400 L C 2.866 179.715 176.870 -0.035 0.000 1.083 400 L CA 1.772 56.593 54.840 -0.032 0.000 0.752 400 L CB -0.290 41.755 42.059 -0.024 0.000 0.899 400 L HN 0.520 nan 8.230 nan 0.000 0.433 401 S N 0.037 115.715 115.700 -0.037 0.000 2.359 401 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 401 S C 1.857 176.432 174.600 -0.042 0.000 1.035 401 S CA 1.422 59.598 58.200 -0.041 0.000 1.018 401 S CB -0.217 62.953 63.200 -0.050 0.000 0.876 401 S HN 0.394 nan 8.310 nan 0.000 0.448 402 I N 0.800 121.344 120.570 -0.044 0.000 2.252 402 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 402 I C 2.705 178.797 176.117 -0.042 0.000 1.102 402 I CA 1.261 62.534 61.300 -0.044 0.000 1.385 402 I CB -0.367 37.600 38.000 -0.054 0.000 1.064 402 I HN 0.374 nan 8.210 nan 0.000 0.414 403 Q N 0.424 120.197 119.800 -0.045 0.000 2.437 403 Q HA -0.139 4.201 4.340 -0.000 0.000 0.210 403 Q C 1.554 177.527 176.000 -0.045 0.000 0.972 403 Q CA 1.590 57.363 55.803 -0.050 0.000 0.903 403 Q CB 0.098 28.801 28.738 -0.058 0.000 0.967 403 Q HN 0.610 nan 8.270 nan 0.000 0.486 404 T N -5.250 109.282 114.554 -0.037 0.000 3.054 404 T HA 0.338 4.688 4.350 -0.000 0.000 0.255 404 T C 1.005 175.689 174.700 -0.026 0.000 1.035 404 T CA 0.188 62.269 62.100 -0.031 0.000 0.941 404 T CB 0.837 69.688 68.868 -0.028 0.000 1.026 404 T HN 0.292 nan 8.240 nan 0.000 0.533 405 G N 1.821 110.606 108.800 -0.026 0.000 2.160 405 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 405 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 405 G C -0.192 174.695 174.900 -0.023 0.000 1.022 405 G CA -0.226 44.862 45.100 -0.021 0.000 0.741 405 G HN 0.658 nan 8.290 nan 0.000 0.508 406 Q N 0.368 120.150 119.800 -0.030 0.000 2.394 406 Q HA 0.459 4.799 4.340 -0.000 0.000 0.248 406 Q C 1.110 177.086 176.000 -0.041 0.000 0.992 406 Q CA 0.859 56.639 55.803 -0.039 0.000 0.888 406 Q CB 0.738 29.448 28.738 -0.047 0.000 1.257 406 Q HN 0.617 nan 8.270 nan 0.000 0.462 407 T N -2.161 112.361 114.554 -0.054 0.000 2.923 407 T HA 0.365 4.715 4.350 -0.000 0.000 0.281 407 T C 1.369 176.005 174.700 -0.108 0.000 0.995 407 T CA -0.857 61.207 62.100 -0.060 0.000 0.985 407 T CB 0.494 69.331 68.868 -0.051 0.000 1.114 407 T HN 0.530 nan 8.240 nan 0.000 0.548 408 L N -0.113 121.028 121.223 -0.137 0.000 2.079 408 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 408 L C 3.084 179.797 176.870 -0.261 0.000 1.081 408 L CA 1.492 56.206 54.840 -0.210 0.000 0.752 408 L CB -1.199 40.718 42.059 -0.237 0.000 0.896 408 L HN 0.808 nan 8.230 nan 0.000 0.433 409 T N -0.739 113.643 114.554 -0.288 0.000 2.788 409 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 409 T C 1.473 176.037 174.700 -0.225 0.000 1.044 409 T CA 1.476 63.350 62.100 -0.377 0.000 1.139 409 T CB -0.167 68.502 68.868 -0.332 0.000 0.867 409 T HN 0.374 nan 8.240 nan 0.000 0.454 410 D N 0.890 121.200 120.400 -0.150 0.000 2.103 410 D HA -0.034 4.605 4.640 -0.000 0.000 0.199 410 D C 2.094 178.340 176.300 -0.090 0.000 0.978 410 D CA 0.641 54.582 54.000 -0.098 0.000 0.829 410 D CB -0.447 40.311 40.800 -0.070 0.000 0.981 410 D HN 0.219 nan 8.370 nan 0.000 0.464 411 L N 1.609 122.767 121.223 -0.110 0.000 2.042 411 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 411 L C 2.261 179.063 176.870 -0.114 0.000 1.076 411 L CA 1.280 56.055 54.840 -0.108 0.000 0.749 411 L CB -0.881 41.100 42.059 -0.131 0.000 0.893 411 L HN 0.041 nan 8.230 nan 0.000 0.432 412 L N -0.169 120.965 121.223 -0.148 0.000 2.081 412 L HA -0.276 4.063 4.340 -0.000 0.000 0.212 412 L C 1.926 178.821 176.870 0.042 0.000 1.080 412 L CA 2.172 56.947 54.840 -0.109 0.000 0.754 412 L CB -0.220 41.701 42.059 -0.231 0.000 0.893 412 L HN 0.726 nan 8.230 nan 0.000 0.433 413 Q N 0.064 119.870 119.800 0.010 0.000 2.155 413 Q HA 0.148 4.487 4.340 -0.000 0.000 0.220 413 Q C 0.018 176.069 176.000 0.086 0.000 0.819 413 Q CA -0.524 55.326 55.803 0.077 0.000 1.032 413 Q CB 0.056 28.805 28.738 0.018 0.000 1.151 413 Q HN 0.436 nan 8.270 nan 0.000 0.487 414 K N 0.493 120.937 120.400 0.072 0.000 2.319 414 K HA 0.133 4.453 4.320 -0.000 0.000 0.265 414 K C -0.751 175.938 176.600 0.149 0.000 1.000 414 K CA -0.483 55.847 56.287 0.072 0.000 0.943 414 K CB 0.524 33.047 32.500 0.038 0.000 0.950 414 K HN -0.144 nan 8.250 nan 0.000 0.485 415 D N 0.834 121.290 120.400 0.094 0.000 2.419 415 D HA 0.102 4.742 4.640 -0.000 0.000 0.236 415 D C -0.862 175.548 176.300 0.183 0.000 1.165 415 D CA 0.862 54.905 54.000 0.072 0.000 0.882 415 D CB 0.220 41.040 40.800 0.034 0.000 1.201 415 D HN 0.525 nan 8.370 nan 0.000 0.443 416 Y N -0.849 119.497 120.300 0.077 0.000 2.702 416 Y HA 0.487 5.036 4.550 -0.000 0.000 0.336 416 Y C -1.784 174.212 175.900 0.161 0.000 1.203 416 Y CA -1.723 56.428 58.100 0.085 0.000 1.072 416 Y CB 0.435 38.892 38.460 -0.005 0.000 1.327 416 Y HN 0.272 nan 8.280 nan 0.000 0.456 417 F N 1.433 121.496 119.950 0.189 0.000 2.492 417 F HA 0.799 5.325 4.527 -0.001 0.000 0.327 417 F C -1.582 174.374 175.800 0.259 0.000 1.079 417 F CA -1.623 56.435 58.000 0.097 0.000 0.967 417 F CB 1.525 40.559 39.000 0.056 0.000 1.169 417 F HN 0.680 nan 8.300 nan 0.000 0.472 418 Y N 2.843 123.193 120.300 0.084 0.000 2.429 418 Y HA 0.609 5.159 4.550 -0.001 0.000 0.342 418 Y C -1.266 174.733 175.900 0.165 0.000 1.004 418 Y CA -0.766 57.359 58.100 0.041 0.000 1.075 418 Y CB 1.819 40.328 38.460 0.081 0.000 1.214 418 Y HN 0.866 nan 8.280 nan 0.000 0.455 419 Q N 8.606 127.946 119.800 -0.767 0.000 2.487 419 Q HA 0.325 4.665 4.340 -0.000 0.000 0.234 419 Q C -2.637 172.954 176.000 -0.682 0.000 0.828 419 Q CA -1.777 53.727 55.803 -0.499 0.000 0.907 419 Q CB 1.848 30.591 28.738 0.009 0.000 1.462 419 Q HN 0.406 nan 8.270 nan 0.000 0.442 420 P HA -0.291 nan 4.420 nan 0.000 0.219 420 P C 0.529 177.745 177.300 -0.139 0.000 1.151 420 P CA 2.190 65.099 63.100 -0.319 0.000 0.850 420 P CB 0.228 31.891 31.700 -0.061 0.000 0.784 421 S N -2.763 112.873 115.700 -0.106 0.000 2.540 421 S HA 0.217 4.687 4.470 -0.000 0.000 0.218 421 S C 1.570 176.150 174.600 -0.033 0.000 0.977 421 S CA -0.303 57.873 58.200 -0.041 0.000 0.918 421 S CB -0.579 62.610 63.200 -0.018 0.000 0.806 421 S HN 0.127 nan 8.310 nan 0.000 0.496 422 L N 1.007 122.195 121.223 -0.057 0.000 2.902 422 L HA 0.329 4.668 4.340 -0.000 0.000 0.254 422 L C 0.937 177.770 176.870 -0.063 0.000 1.115 422 L CA 0.472 55.307 54.840 -0.008 0.000 0.947 422 L CB 0.769 42.890 42.059 0.103 0.000 1.369 422 L HN 0.480 nan 8.230 nan 0.000 0.538 423 T N -3.849 110.608 114.554 -0.161 0.000 2.804 423 T HA 0.468 4.817 4.350 -0.000 0.000 0.290 423 T C -0.570 174.076 174.700 -0.089 0.000 1.099 423 T CA -0.797 61.189 62.100 -0.190 0.000 1.011 423 T CB 2.170 70.817 68.868 -0.369 0.000 1.291 423 T HN -0.219 nan 8.240 nan 0.000 0.523 424 N N -0.461 118.227 118.700 -0.021 0.000 2.476 424 N HA 0.515 5.254 4.740 -0.000 0.000 0.276 424 N C 1.472 177.150 175.510 0.279 0.000 1.204 424 N CA -0.980 52.120 53.050 0.083 0.000 0.974 424 N CB 0.871 39.365 38.487 0.013 0.000 1.204 424 N HN 0.642 nan 8.380 nan 0.000 0.543 425 I N -0.283 120.465 120.570 0.297 0.000 2.163 425 I HA -0.222 3.947 4.170 -0.000 0.000 0.243 425 I C 0.189 176.478 176.117 0.287 0.000 1.085 425 I CA 1.372 62.814 61.300 0.235 0.000 1.347 425 I CB -0.040 37.992 38.000 0.053 0.000 1.044 425 I HN 0.402 nan 8.210 nan 0.000 0.408 426 Y N 1.861 122.155 120.300 -0.011 0.000 2.338 426 Y HA 0.291 4.841 4.550 -0.001 0.000 0.328 426 Y C -0.169 175.500 175.900 -0.386 0.000 0.965 426 Y CA -2.118 55.858 58.100 -0.206 0.000 1.208 426 Y CB 0.322 38.727 38.460 -0.090 0.000 1.132 426 Y HN -0.006 nan 8.280 nan 0.000 0.469 427 D N 5.279 125.101 120.400 -0.962 0.000 2.583 427 D HA -0.144 4.495 4.640 -0.000 0.000 0.232 427 D C 1.465 177.367 176.300 -0.663 0.000 1.128 427 D CA 0.775 54.318 54.000 -0.762 0.000 0.859 427 D CB 0.846 41.132 40.800 -0.856 0.000 1.169 427 D HN 0.925 nan 8.370 nan 0.000 0.481 428 I N 3.067 123.405 120.570 -0.387 0.000 2.423 428 I HA -0.305 3.865 4.170 -0.000 0.000 0.254 428 I C 2.217 178.147 176.117 -0.313 0.000 1.151 428 I CA 1.555 62.679 61.300 -0.294 0.000 1.421 428 I CB 0.066 37.965 38.000 -0.168 0.000 1.079 428 I HN 0.558 nan 8.210 nan 0.000 0.431 429 T N -1.908 112.454 114.554 -0.321 0.000 2.777 429 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 429 T C 1.701 176.203 174.700 -0.331 0.000 1.040 429 T CA 1.530 63.474 62.100 -0.259 0.000 1.141 429 T CB -0.702 68.051 68.868 -0.192 0.000 0.868 429 T HN 0.438 nan 8.240 nan 0.000 0.444 430 N N 0.984 119.378 118.700 -0.510 0.000 2.142 430 N HA 0.029 4.769 4.740 -0.000 0.000 0.186 430 N C 0.982 176.131 175.510 -0.601 0.000 1.023 430 N CA 0.391 53.104 53.050 -0.561 0.000 0.852 430 N CB -0.310 37.690 38.487 -0.813 0.000 0.998 430 N HN 0.297 nan 8.380 nan 0.000 0.424 434 A N 1.532 124.091 122.820 -0.436 0.000 1.877 434 A HA 0.119 4.439 4.320 -0.000 0.000 0.216 434 A C 2.538 179.514 177.584 -1.015 0.000 1.186 434 A CA 2.761 54.294 52.037 -0.840 0.000 0.620 434 A CB -0.816 17.620 19.000 -0.940 0.000 0.822 434 A HN 0.589 nan 8.150 nan 0.000 0.443 435 S N 0.002 115.370 115.700 -0.554 0.000 2.370 435 S HA -0.125 4.344 4.470 -0.000 0.000 0.226 435 S C 2.281 176.820 174.600 -0.102 0.000 1.033 435 S CA 1.376 59.484 58.200 -0.152 0.000 1.011 435 S CB -0.526 62.666 63.200 -0.013 0.000 0.852 435 S HN 0.820 nan 8.310 nan 0.000 0.457 436 A N 0.522 123.221 122.820 -0.201 0.000 1.902 436 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 436 A C 1.966 179.400 177.584 -0.249 0.000 1.181 436 A CA 1.580 53.457 52.037 -0.268 0.000 0.623 436 A CB -0.962 17.682 19.000 -0.593 0.000 0.818 436 A HN 0.564 nan 8.150 nan 0.000 0.443 437 Y N -0.436 119.622 120.300 -0.403 0.000 2.128 437 Y HA -0.252 4.298 4.550 -0.001 0.000 0.284 437 Y C 2.209 178.066 175.900 -0.071 0.000 1.154 437 Y CA 1.783 59.706 58.100 -0.294 0.000 1.149 437 Y CB -0.422 37.811 38.460 -0.378 0.000 0.976 437 Y HN 0.464 nan 8.280 nan 0.000 0.505 438 W N 0.668 121.908 121.300 -0.099 0.000 2.355 438 W HA -0.139 4.520 4.660 -0.001 0.000 0.309 438 W C 2.736 179.164 176.519 -0.152 0.000 1.206 438 W CA 1.610 58.852 57.345 -0.172 0.000 1.284 438 W CB -1.326 28.112 29.460 -0.036 0.000 1.145 438 W HN 0.118 nan 8.180 nan 0.000 0.502 439 R N 0.804 121.385 120.500 0.135 0.000 2.152 439 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 439 R C 1.681 178.000 176.300 0.032 0.000 1.117 439 R CA 1.407 57.556 56.100 0.082 0.000 0.981 439 R CB -0.151 30.205 30.300 0.094 0.000 0.870 439 R HN -0.060 nan 8.270 nan 0.000 0.451 440 E N 0.251 120.440 120.200 -0.019 0.000 2.427 440 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 440 E C 0.209 176.764 176.600 -0.074 0.000 1.028 440 E CA 0.414 56.800 56.400 -0.023 0.000 0.864 440 E CB 0.092 29.774 29.700 -0.030 0.000 0.813 440 E HN 0.377 nan 8.360 nan 0.000 0.514 441 N N 2.089 120.717 118.700 -0.121 0.000 2.320 441 N HA 0.010 4.750 4.740 -0.000 0.000 0.237 441 N C -0.625 174.851 175.510 -0.058 0.000 1.129 441 N CA 0.047 53.024 53.050 -0.121 0.000 0.854 441 N CB 0.447 38.811 38.487 -0.204 0.000 1.083 441 N HN 0.002 nan 8.380 nan 0.000 0.504 442 D N 0.000 120.383 120.400 -0.028 0.000 6.856 442 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 442 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 442 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 442 D HN 0.000 nan 8.370 nan 0.000 0.683