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 2wkn_1_F DATA FIRST_RESID 2 DATA SEQUENCE AETLIKVDLN QSPYDNPQVH NRWHPDIPMA VWVEPGAEFK LETYDWTGGA DATA SEQUENCE IKNDDSAEDV RDVDLSTVHF LSGPVGVKGA EPGDLLVVDL LDIGARDDSL DATA SEQUENCE WGFNGFFSKQ NGGGFLDEHF PLAQKSIWDF HGMFTKSRHI PGVNFAGLIH DATA SEQUENCE PGLIGCLPDP KMLASWNERE TGLIATDPDR IPGLANPPNA TTAHMGQMQG DATA SEQUENCE EARDKAAAEG ARTVPPREHG GNCDIKDLSR GSRVFFPVYV DGAGLSVGDL DATA SEQUENCE HFSQGDGEIT FCGAIEMAGW VHMKVSLIKG GMAKYGIKNP IFKPSPMTPN DATA SEQUENCE YKDYLIFEGI SVDEKGKQHY LDVTVAYRQA CLNAIEYLKK FGYSGAQAYS DATA SEQUENCE LLGTAPVQGH ISGVVDVPNA CATLWLPTEI FDFDINPTAE GPQKIITGGV DATA SEQUENCE DLPIAQDK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.503 177.584 -0.135 0.000 1.274 2 A CA 0.000 51.961 52.037 -0.127 0.000 0.836 2 A CB 0.000 18.890 19.000 -0.184 0.000 0.831 3 E N 0.539 120.710 120.200 -0.047 0.000 2.313 3 E HA 0.566 4.915 4.350 -0.001 0.000 0.272 3 E C -0.646 175.947 176.600 -0.010 0.000 1.038 3 E CA -0.477 55.901 56.400 -0.035 0.000 0.863 3 E CB 0.952 30.647 29.700 -0.009 0.000 1.060 3 E HN 0.335 nan 8.360 nan 0.000 0.402 4 T N 3.802 118.337 114.554 -0.032 0.000 2.727 4 T HA 0.143 4.492 4.350 -0.001 0.000 0.295 4 T C 0.917 175.626 174.700 0.014 0.000 0.915 4 T CA -0.343 61.756 62.100 -0.003 0.000 1.066 4 T CB 0.169 69.013 68.868 -0.040 0.000 0.891 4 T HN 0.450 nan 8.240 nan 0.000 0.516 5 L N 3.236 124.484 121.223 0.040 0.000 2.446 5 L HA 0.361 4.700 4.340 -0.001 0.000 0.219 5 L C 0.495 177.356 176.870 -0.014 0.000 1.116 5 L CA 0.738 55.565 54.840 -0.023 0.000 0.844 5 L CB 0.063 42.037 42.059 -0.141 0.000 0.970 5 L HN 0.541 nan 8.230 nan 0.000 0.457 6 I N 0.371 120.954 120.570 0.022 0.000 2.468 6 I HA 0.228 4.397 4.170 -0.001 0.000 0.285 6 I C -0.577 175.552 176.117 0.019 0.000 1.039 6 I CA -0.444 60.869 61.300 0.022 0.000 1.074 6 I CB 1.850 39.872 38.000 0.036 0.000 1.228 6 I HN -0.039 nan 8.210 nan 0.000 0.436 7 K N 5.104 125.505 120.400 0.003 0.000 2.123 7 K HA 0.782 5.101 4.320 -0.001 0.000 0.259 7 K C -1.079 175.495 176.600 -0.043 0.000 0.960 7 K CA -0.849 55.428 56.287 -0.018 0.000 0.872 7 K CB 2.936 35.424 32.500 -0.019 0.000 1.079 7 K HN 0.211 nan 8.250 nan 0.000 0.440 8 V N 1.758 121.613 119.914 -0.099 0.000 2.638 8 V HA 0.119 4.239 4.120 -0.001 0.000 0.306 8 V C -1.203 174.765 176.094 -0.209 0.000 1.052 8 V CA -0.788 61.375 62.300 -0.228 0.000 0.885 8 V CB 1.918 33.490 31.823 -0.419 0.000 0.999 8 V HN 0.745 nan 8.190 nan 0.000 0.424 9 D N 4.108 124.401 120.400 -0.177 0.000 2.427 9 D HA 0.335 4.974 4.640 -0.001 0.000 0.226 9 D C 1.001 177.238 176.300 -0.105 0.000 1.076 9 D CA -0.286 53.658 54.000 -0.093 0.000 0.849 9 D CB 1.539 42.331 40.800 -0.014 0.000 1.052 9 D HN 0.418 nan 8.370 nan 0.000 0.515 10 L N 3.106 124.268 121.223 -0.103 0.000 2.187 10 L HA -0.152 4.187 4.340 -0.001 0.000 0.213 10 L C 1.482 178.422 176.870 0.118 0.000 1.100 10 L CA 0.719 55.552 54.840 -0.011 0.000 0.765 10 L CB -0.171 41.902 42.059 0.023 0.000 0.904 10 L HN 0.399 nan 8.230 nan 0.000 0.437 11 N N -0.507 118.240 118.700 0.079 0.000 2.412 11 N HA -0.047 4.693 4.740 -0.001 0.000 0.184 11 N C 0.677 176.237 175.510 0.083 0.000 1.101 11 N CA 0.259 53.356 53.050 0.080 0.000 0.881 11 N CB 0.244 38.763 38.487 0.054 0.000 0.969 11 N HN 0.445 nan 8.380 nan 0.000 0.459 12 Q N 0.929 120.794 119.800 0.108 0.000 2.261 12 Q HA 0.163 4.502 4.340 -0.001 0.000 0.252 12 Q C -0.280 175.794 176.000 0.124 0.000 0.915 12 Q CA -0.235 55.631 55.803 0.106 0.000 0.915 12 Q CB 1.016 29.817 28.738 0.106 0.000 1.204 12 Q HN -0.017 nan 8.270 nan 0.000 0.421 13 S N 4.339 120.058 115.700 0.032 0.000 2.549 13 S HA 0.103 4.573 4.470 -0.001 0.000 0.286 13 S C -1.592 172.890 174.600 -0.197 0.000 1.314 13 S CA -1.179 56.976 58.200 -0.075 0.000 1.062 13 S CB 0.609 63.806 63.200 -0.004 0.000 0.865 13 S HN 0.605 nan 8.310 nan 0.000 0.498 14 P HA -0.127 nan 4.420 nan 0.000 0.218 14 P C 0.655 177.697 177.300 -0.430 0.000 1.148 14 P CA 1.467 63.996 63.100 -0.952 0.000 0.822 14 P CB -0.158 30.261 31.700 -2.135 0.000 0.784 15 Y N 0.475 120.577 120.300 -0.330 0.000 2.403 15 Y HA -0.128 4.421 4.550 -0.002 0.000 0.291 15 Y C 2.044 177.754 175.900 -0.316 0.000 1.143 15 Y CA 1.024 58.871 58.100 -0.422 0.000 1.257 15 Y CB -0.805 37.472 38.460 -0.305 0.000 0.984 15 Y HN -0.018 nan 8.280 nan 0.000 0.550 16 D N -0.633 119.758 120.400 -0.015 0.000 2.355 16 D HA -0.069 4.570 4.640 -0.001 0.000 0.218 16 D C 0.163 176.501 176.300 0.064 0.000 1.004 16 D CA 0.458 54.468 54.000 0.016 0.000 0.880 16 D CB -0.196 40.620 40.800 0.026 0.000 0.911 16 D HN 0.143 nan 8.370 nan 0.000 0.528 17 N N 1.505 120.278 118.700 0.121 0.000 2.426 17 N HA 0.073 4.813 4.740 -0.001 0.000 0.257 17 N C -1.895 173.765 175.510 0.250 0.000 1.002 17 N CA -1.645 51.509 53.050 0.174 0.000 0.942 17 N CB 2.056 40.672 38.487 0.215 0.000 1.112 17 N HN -0.118 nan 8.380 nan 0.000 0.499 18 P HA -0.023 nan 4.420 nan 0.000 0.233 18 P C 0.141 177.526 177.300 0.142 0.000 1.167 18 P CA 0.917 64.128 63.100 0.185 0.000 0.770 18 P CB 0.501 32.268 31.700 0.111 0.000 0.837 19 Q N -0.430 119.434 119.800 0.108 0.000 2.222 19 Q HA 0.216 4.555 4.340 -0.001 0.000 0.206 19 Q C -0.095 175.940 176.000 0.059 0.000 0.877 19 Q CA -0.097 55.746 55.803 0.067 0.000 0.958 19 Q CB 0.796 29.564 28.738 0.051 0.000 1.075 19 Q HN 0.087 nan 8.270 nan 0.000 0.483 20 V N 0.606 120.526 119.914 0.010 0.000 2.864 20 V HA 0.449 4.569 4.120 -0.001 0.000 0.314 20 V C -0.675 175.164 176.094 -0.424 0.000 1.073 20 V CA -0.898 61.333 62.300 -0.115 0.000 0.956 20 V CB 1.747 33.543 31.823 -0.044 0.000 1.023 20 V HN 0.423 nan 8.190 nan 0.000 0.435 21 H N 0.985 119.791 119.070 -0.440 0.000 3.017 21 H HA 0.607 5.162 4.556 -0.001 0.000 0.346 21 H C -0.528 174.627 175.328 -0.289 0.000 1.286 21 H CA -0.838 54.928 56.048 -0.470 0.000 1.120 21 H CB 1.398 30.981 29.762 -0.298 0.000 1.860 21 H HN 0.437 nan 8.280 nan 0.000 0.542 22 N N 1.053 119.633 118.700 -0.199 0.000 2.305 22 N HA 0.199 4.939 4.740 -0.001 0.000 0.248 22 N C -0.751 174.644 175.510 -0.192 0.000 1.290 22 N CA -0.585 52.281 53.050 -0.308 0.000 0.873 22 N CB 0.629 38.834 38.487 -0.471 0.000 1.261 22 N HN 0.488 nan 8.380 nan 0.000 0.504 23 R N -0.402 120.045 120.500 -0.089 0.000 2.739 23 R HA 0.340 4.680 4.340 -0.001 0.000 0.271 23 R C -1.379 174.927 176.300 0.010 0.000 1.010 23 R CA -0.360 55.737 56.100 -0.006 0.000 0.897 23 R CB 0.675 31.044 30.300 0.114 0.000 1.236 23 R HN 0.119 nan 8.270 nan 0.000 0.466 24 W N 1.828 123.294 121.300 0.278 0.000 2.361 24 W HA 0.401 5.061 4.660 -0.000 0.000 0.309 24 W C 0.644 177.293 176.519 0.217 0.000 1.122 24 W CA -0.016 57.495 57.345 0.277 0.000 1.208 24 W CB 0.824 30.498 29.460 0.356 0.000 1.246 24 W HN 0.257 nan 8.180 nan 0.000 0.490 25 H N 4.417 123.662 119.070 0.291 0.000 3.123 25 H HA 0.097 4.653 4.556 -0.001 0.000 0.346 25 H C -1.966 173.404 175.328 0.070 0.000 1.138 25 H CA -1.542 54.580 56.048 0.123 0.000 1.273 25 H CB 2.864 32.673 29.762 0.079 0.000 1.926 25 H HN 0.135 nan 8.280 nan 0.000 0.524 26 P HA -0.074 nan 4.420 nan 0.000 0.225 26 P C 0.355 177.749 177.300 0.155 0.000 1.148 26 P CA 1.022 64.134 63.100 0.020 0.000 0.779 26 P CB 0.588 32.221 31.700 -0.111 0.000 0.780 27 D N -0.652 119.977 120.400 0.381 0.000 2.379 27 D HA 0.129 4.768 4.640 -0.001 0.000 0.208 27 D C 0.926 177.281 176.300 0.092 0.000 1.065 27 D CA -0.128 54.002 54.000 0.216 0.000 0.848 27 D CB -0.014 40.911 40.800 0.209 0.000 0.949 27 D HN 0.244 nan 8.370 nan 0.000 0.509 28 I N 3.136 123.746 120.570 0.068 0.000 2.742 28 I HA -0.014 4.156 4.170 -0.001 0.000 0.287 28 I C -2.008 174.089 176.117 -0.034 0.000 1.186 28 I CA -1.072 60.204 61.300 -0.040 0.000 1.417 28 I CB 0.110 38.004 38.000 -0.178 0.000 1.377 28 I HN -0.273 nan 8.210 nan 0.000 0.556 29 P HA 0.160 nan 4.420 nan 0.000 0.277 29 P C -0.460 176.818 177.300 -0.037 0.000 1.240 29 P CA -0.564 62.545 63.100 0.015 0.000 0.798 29 P CB 0.469 32.199 31.700 0.050 0.000 0.979 30 M N 1.621 121.183 119.600 -0.062 0.000 2.260 30 M HA 0.048 4.528 4.480 -0.001 0.000 0.348 30 M C 1.378 177.603 176.300 -0.125 0.000 1.342 30 M CA 0.090 55.257 55.300 -0.223 0.000 1.040 30 M CB -0.535 31.685 32.600 -0.634 0.000 1.810 30 M HN 0.503 nan 8.290 nan 0.000 0.453 31 A N 3.746 126.492 122.820 -0.123 0.000 2.067 31 A HA 0.217 4.537 4.320 -0.001 0.000 0.219 31 A C 0.897 178.444 177.584 -0.063 0.000 1.158 31 A CA 0.920 52.923 52.037 -0.057 0.000 0.661 31 A CB 0.284 19.266 19.000 -0.030 0.000 0.801 31 A HN 0.673 nan 8.150 nan 0.000 0.452 32 V N -3.323 116.500 119.914 -0.151 0.000 3.236 32 V HA 0.492 4.612 4.120 -0.001 0.000 0.287 32 V C -2.405 173.541 176.094 -0.246 0.000 1.491 32 V CA -1.083 61.151 62.300 -0.110 0.000 1.037 32 V CB 1.558 33.303 31.823 -0.130 0.000 1.160 32 V HN 0.404 nan 8.190 nan 0.000 0.453 33 W N 3.821 125.068 121.300 -0.088 0.000 2.632 33 W HA 0.786 5.445 4.660 -0.002 0.000 0.328 33 W C -0.236 176.218 176.519 -0.109 0.000 1.044 33 W CA -0.388 56.912 57.345 -0.076 0.000 1.225 33 W CB 2.092 31.528 29.460 -0.040 0.000 1.396 33 W HN 0.656 nan 8.180 nan 0.000 0.499 34 V N -0.571 119.419 119.914 0.127 0.000 3.040 34 V HA 0.579 4.699 4.120 -0.001 0.000 0.312 34 V C -0.340 175.843 176.094 0.148 0.000 1.115 34 V CA -1.363 60.971 62.300 0.057 0.000 0.998 34 V CB 1.891 33.656 31.823 -0.096 0.000 1.042 34 V HN 0.458 nan 8.190 nan 0.000 0.433 35 E N 1.913 122.185 120.200 0.120 0.000 2.313 35 E HA 0.407 4.757 4.350 -0.001 0.000 0.272 35 E C -2.620 174.056 176.600 0.126 0.000 1.038 35 E CA -1.878 54.593 56.400 0.119 0.000 0.863 35 E CB 1.135 30.887 29.700 0.088 0.000 1.060 35 E HN 0.585 nan 8.360 nan 0.000 0.402 36 P HA -0.001 nan 4.420 nan 0.000 0.262 36 P C 0.642 177.999 177.300 0.095 0.000 1.182 36 P CA 0.935 64.099 63.100 0.107 0.000 0.761 36 P CB 0.359 32.112 31.700 0.090 0.000 0.795 37 G N 1.726 110.584 108.800 0.097 0.000 2.194 37 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.236 37 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.236 37 G C 0.407 175.370 174.900 0.106 0.000 0.987 37 G CA -0.080 45.068 45.100 0.081 0.000 0.635 37 G HN 0.839 nan 8.290 nan 0.000 0.520 38 A N 0.501 123.418 122.820 0.161 0.000 2.462 38 A HA 0.586 4.905 4.320 -0.001 0.000 0.243 38 A C 0.464 178.210 177.584 0.270 0.000 1.076 38 A CA 0.991 53.169 52.037 0.235 0.000 0.773 38 A CB 0.213 19.387 19.000 0.291 0.000 1.010 38 A HN 1.339 nan 8.150 nan 0.000 0.493 39 E N 1.132 121.480 120.200 0.246 0.000 2.222 39 E HA 0.756 5.106 4.350 -0.001 0.000 0.267 39 E C -0.877 175.870 176.600 0.246 0.000 0.884 39 E CA -0.680 55.800 56.400 0.133 0.000 0.764 39 E CB 1.330 31.090 29.700 0.100 0.000 1.169 39 E HN 0.867 nan 8.360 nan 0.000 0.413 40 F N -0.609 119.403 119.950 0.103 0.000 2.858 40 F HA 0.570 5.096 4.527 -0.001 0.000 0.319 40 F C -1.605 174.189 175.800 -0.010 0.000 1.166 40 F CA -1.327 56.673 58.000 0.001 0.000 0.899 40 F CB 1.085 40.092 39.000 0.011 0.000 1.332 40 F HN 0.295 nan 8.300 nan 0.000 0.461 41 K N 1.452 121.941 120.400 0.150 0.000 2.203 41 K HA 0.815 5.134 4.320 -0.001 0.000 0.251 41 K C -1.550 175.196 176.600 0.245 0.000 0.944 41 K CA -0.791 55.557 56.287 0.102 0.000 0.829 41 K CB 2.448 34.908 32.500 -0.066 0.000 1.125 41 K HN 0.608 nan 8.250 nan 0.000 0.430 42 L N 1.968 123.325 121.223 0.223 0.000 2.385 42 L HA 0.408 4.747 4.340 -0.001 0.000 0.273 42 L C -0.366 176.600 176.870 0.159 0.000 0.990 42 L CA -0.770 54.182 54.840 0.187 0.000 0.821 42 L CB 2.047 44.224 42.059 0.196 0.000 1.279 42 L HN 0.579 nan 8.230 nan 0.000 0.412 43 E N 1.219 121.484 120.200 0.109 0.000 2.283 43 E HA 0.575 4.925 4.350 -0.001 0.000 0.267 43 E C -0.609 176.014 176.600 0.038 0.000 1.045 43 E CA -0.470 55.986 56.400 0.093 0.000 0.884 43 E CB 2.019 31.741 29.700 0.036 0.000 1.106 43 E HN 0.626 nan 8.360 nan 0.000 0.408 44 T N -1.287 113.276 114.554 0.014 0.000 2.903 44 T HA 0.397 4.746 4.350 -0.001 0.000 0.299 44 T C -0.936 173.760 174.700 -0.008 0.000 1.093 44 T CA -0.791 61.324 62.100 0.024 0.000 1.002 44 T CB 0.404 69.298 68.868 0.042 0.000 1.127 44 T HN 0.254 nan 8.240 nan 0.000 0.488 45 Y N 1.631 121.968 120.300 0.061 0.000 2.301 45 Y HA 0.364 4.912 4.550 -0.002 0.000 0.328 45 Y C 1.240 177.225 175.900 0.142 0.000 1.242 45 Y CA -0.214 57.935 58.100 0.083 0.000 1.323 45 Y CB 0.661 39.162 38.460 0.068 0.000 1.266 45 Y HN 0.928 nan 8.280 nan 0.000 0.527 46 D N 1.303 121.909 120.400 0.345 0.000 2.390 46 D HA -0.172 4.467 4.640 -0.001 0.000 0.236 46 D C 1.072 177.683 176.300 0.518 0.000 1.189 46 D CA -0.387 53.852 54.000 0.398 0.000 0.887 46 D CB 0.391 41.452 40.800 0.436 0.000 1.198 46 D HN 0.651 nan 8.370 nan 0.000 0.444 47 W N 1.440 122.884 121.300 0.239 0.000 2.350 47 W HA -0.194 4.466 4.660 -0.001 0.000 0.289 47 W C 1.402 178.023 176.519 0.171 0.000 1.215 47 W CA 2.030 59.504 57.345 0.215 0.000 1.236 47 W CB -2.237 27.371 29.460 0.246 0.000 1.130 47 W HN 0.509 nan 8.180 nan 0.000 0.541 48 T N -2.535 111.926 114.554 -0.156 0.000 3.067 48 T HA 0.319 4.669 4.350 -0.001 0.000 0.257 48 T C 1.785 176.574 174.700 0.149 0.000 1.105 48 T CA 1.336 63.304 62.100 -0.219 0.000 1.104 48 T CB -0.669 67.997 68.868 -0.338 0.000 0.925 48 T HN 0.759 nan 8.240 nan 0.000 0.498 49 G N 0.336 109.277 108.800 0.234 0.000 2.136 49 G HA2 0.146 4.105 3.960 -0.001 0.000 0.242 49 G HA3 0.146 4.105 3.960 -0.001 0.000 0.242 49 G C 0.957 175.887 174.900 0.051 0.000 0.989 49 G CA 0.327 45.455 45.100 0.046 0.000 0.682 49 G HN 1.796 nan 8.290 nan 0.000 0.522 50 G N -1.848 107.025 108.800 0.121 0.000 2.227 50 G HA2 0.263 4.222 3.960 -0.001 0.000 0.168 50 G HA3 0.263 4.222 3.960 -0.001 0.000 0.168 50 G C 1.426 176.356 174.900 0.049 0.000 1.006 50 G CA 1.167 46.334 45.100 0.112 0.000 0.684 50 G HN 1.877 nan 8.290 nan 0.000 0.489 51 A N -0.138 122.681 122.820 -0.002 0.000 1.978 51 A HA 0.345 4.665 4.320 -0.001 0.000 0.220 51 A C 1.152 178.678 177.584 -0.097 0.000 1.170 51 A CA 1.383 53.390 52.037 -0.050 0.000 0.636 51 A CB -0.210 18.742 19.000 -0.081 0.000 0.810 51 A HN 0.566 nan 8.150 nan 0.000 0.448 52 I N 0.272 120.732 120.570 -0.185 0.000 2.392 52 I HA 0.395 4.565 4.170 -0.001 0.000 0.295 52 I C -0.385 175.669 176.117 -0.105 0.000 0.985 52 I CA -0.676 60.427 61.300 -0.328 0.000 1.221 52 I CB 1.357 38.750 38.000 -1.012 0.000 1.366 52 I HN 0.025 nan 8.210 nan 0.000 0.467 53 K N 3.405 123.758 120.400 -0.078 0.000 2.221 53 K HA 0.307 4.626 4.320 -0.001 0.000 0.243 53 K C -0.183 176.272 176.600 -0.241 0.000 0.968 53 K CA -0.930 55.322 56.287 -0.058 0.000 0.846 53 K CB 1.351 33.798 32.500 -0.087 0.000 1.141 53 K HN 0.347 nan 8.250 nan 0.000 0.434 54 N N 2.653 120.964 118.700 -0.650 0.000 2.605 54 N HA 0.030 4.770 4.740 -0.001 0.000 0.258 54 N C -1.293 173.973 175.510 -0.405 0.000 1.156 54 N CA 0.160 52.713 53.050 -0.828 0.000 1.008 54 N CB -0.339 37.189 38.487 -1.598 0.000 1.354 54 N HN 0.572 nan 8.380 nan 0.000 0.509 55 D N -0.616 119.652 120.400 -0.220 0.000 2.825 55 D HA 0.289 4.928 4.640 -0.001 0.000 0.327 55 D C -0.938 175.337 176.300 -0.043 0.000 1.277 55 D CA -0.528 53.394 54.000 -0.129 0.000 0.950 55 D CB 0.187 40.919 40.800 -0.114 0.000 1.438 55 D HN -0.097 nan 8.370 nan 0.000 0.526 56 D N -0.654 119.732 120.400 -0.024 0.000 2.755 56 D HA 0.272 4.911 4.640 -0.001 0.000 0.257 56 D C -0.502 175.774 176.300 -0.040 0.000 1.291 56 D CA -0.019 53.987 54.000 0.010 0.000 0.836 56 D CB 0.121 40.954 40.800 0.055 0.000 1.059 56 D HN 0.394 nan 8.370 nan 0.000 0.486 57 S N -1.159 114.507 115.700 -0.056 0.000 2.548 57 S HA 0.678 5.148 4.470 -0.001 0.000 0.286 57 S C 0.364 174.926 174.600 -0.064 0.000 1.098 57 S CA -0.737 57.430 58.200 -0.055 0.000 0.930 57 S CB 2.350 65.526 63.200 -0.039 0.000 1.070 57 S HN -0.051 nan 8.310 nan 0.000 0.480 58 A N 1.550 124.337 122.820 -0.056 0.000 2.345 58 A HA 0.340 4.659 4.320 -0.001 0.000 0.225 58 A C 1.398 178.973 177.584 -0.013 0.000 1.243 58 A CA -0.082 51.925 52.037 -0.050 0.000 0.875 58 A CB -0.511 18.451 19.000 -0.062 0.000 0.929 58 A HN 0.917 nan 8.150 nan 0.000 0.502 59 E N 1.051 121.243 120.200 -0.013 0.000 2.106 59 E HA -0.225 4.124 4.350 -0.001 0.000 0.192 59 E C 1.345 177.944 176.600 -0.001 0.000 0.984 59 E CA 1.288 57.688 56.400 -0.000 0.000 0.806 59 E CB -0.132 29.565 29.700 -0.006 0.000 0.750 59 E HN 0.828 nan 8.360 nan 0.000 0.458 60 D N 0.662 121.050 120.400 -0.020 0.000 2.123 60 D HA -0.159 4.481 4.640 -0.001 0.000 0.196 60 D C 1.948 178.245 176.300 -0.004 0.000 0.992 60 D CA 0.899 54.882 54.000 -0.030 0.000 0.833 60 D CB -0.631 40.131 40.800 -0.064 0.000 0.954 60 D HN 0.075 nan 8.370 nan 0.000 0.455 61 V N 0.493 120.422 119.914 0.024 0.000 2.307 61 V HA -0.211 3.909 4.120 -0.001 0.000 0.245 61 V C 2.781 178.983 176.094 0.180 0.000 1.045 61 V CA 1.858 64.234 62.300 0.126 0.000 1.024 61 V CB -0.755 31.134 31.823 0.110 0.000 0.651 61 V HN 0.205 nan 8.190 nan 0.000 0.449 62 R N 0.298 120.867 120.500 0.116 0.000 2.091 62 R HA -0.203 4.136 4.340 -0.001 0.000 0.238 62 R C 1.596 177.931 176.300 0.057 0.000 1.136 62 R CA 2.191 58.354 56.100 0.106 0.000 0.959 62 R CB -0.222 30.123 30.300 0.075 0.000 0.856 62 R HN 0.529 nan 8.270 nan 0.000 0.437 63 D N 0.126 120.542 120.400 0.026 0.000 2.360 63 D HA 0.013 4.652 4.640 -0.001 0.000 0.210 63 D C 0.361 176.642 176.300 -0.033 0.000 1.047 63 D CA -0.015 53.983 54.000 -0.005 0.000 0.854 63 D CB 0.202 40.998 40.800 -0.006 0.000 0.936 63 D HN 0.033 nan 8.370 nan 0.000 0.514 64 V N 1.857 121.748 119.914 -0.039 0.000 2.814 64 V HA -0.098 4.021 4.120 -0.001 0.000 0.307 64 V C -0.026 175.988 176.094 -0.134 0.000 1.089 64 V CA 0.196 62.443 62.300 -0.088 0.000 1.212 64 V CB 1.012 32.776 31.823 -0.097 0.000 0.912 64 V HN -0.044 nan 8.190 nan 0.000 0.497 65 D N 5.184 125.507 120.400 -0.129 0.000 2.468 65 D HA 0.179 4.818 4.640 -0.001 0.000 0.218 65 D C 0.958 177.139 176.300 -0.199 0.000 1.155 65 D CA 0.020 53.942 54.000 -0.129 0.000 0.924 65 D CB 0.419 41.179 40.800 -0.067 0.000 1.029 65 D HN 0.578 nan 8.370 nan 0.000 0.515 66 L N 2.294 123.361 121.223 -0.260 0.000 2.549 66 L HA -0.116 4.223 4.340 -0.001 0.000 0.229 66 L C 2.232 178.953 176.870 -0.248 0.000 1.158 66 L CA 0.671 55.306 54.840 -0.341 0.000 0.842 66 L CB -0.395 41.409 42.059 -0.426 0.000 0.952 66 L HN 0.349 nan 8.230 nan 0.000 0.452 67 S N -1.695 113.906 115.700 -0.165 0.000 2.453 67 S HA -0.135 4.335 4.470 -0.001 0.000 0.231 67 S C 2.021 176.534 174.600 -0.146 0.000 1.005 67 S CA 1.025 59.158 58.200 -0.112 0.000 0.949 67 S CB -0.610 62.557 63.200 -0.054 0.000 0.774 67 S HN 0.564 nan 8.310 nan 0.000 0.510 68 T N 1.040 115.479 114.554 -0.192 0.000 2.942 68 T HA 0.091 4.441 4.350 -0.001 0.000 0.265 68 T C 0.976 175.253 174.700 -0.705 0.000 1.062 68 T CA 0.463 62.392 62.100 -0.285 0.000 1.139 68 T CB -1.318 67.501 68.868 -0.082 0.000 0.883 68 T HN 0.599 nan 8.240 nan 0.000 0.468 69 V N 1.100 120.654 119.914 -0.601 0.000 2.843 69 V HA 0.390 4.509 4.120 -0.001 0.000 0.305 69 V C -0.603 175.212 176.094 -0.465 0.000 1.065 69 V CA -0.970 60.926 62.300 -0.672 0.000 1.116 69 V CB -0.118 31.247 31.823 -0.764 0.000 0.968 69 V HN 0.474 nan 8.190 nan 0.000 0.487 70 H N 3.463 122.365 119.070 -0.280 0.000 2.469 70 H HA 0.559 5.115 4.556 -0.001 0.000 0.342 70 H C -0.776 174.300 175.328 -0.420 0.000 1.115 70 H CA -0.629 55.292 56.048 -0.212 0.000 1.204 70 H CB 1.258 31.034 29.762 0.024 0.000 1.492 70 H HN 0.682 nan 8.280 nan 0.000 0.499 71 F N 3.518 123.458 119.950 -0.017 0.000 2.434 71 F HA 0.159 4.686 4.527 0.000 0.000 0.358 71 F C 0.025 175.748 175.800 -0.128 0.000 1.136 71 F CA -0.348 57.555 58.000 -0.162 0.000 1.157 71 F CB 0.077 38.930 39.000 -0.245 0.000 1.167 71 F HN 0.177 nan 8.300 nan 0.000 0.539 72 L N 2.580 123.697 121.223 -0.177 0.000 2.334 72 L HA 0.435 4.774 4.340 -0.001 0.000 0.275 72 L C 0.146 176.905 176.870 -0.185 0.000 1.036 72 L CA -0.727 53.957 54.840 -0.260 0.000 0.807 72 L CB 1.513 43.214 42.059 -0.597 0.000 1.231 72 L HN 0.379 nan 8.230 nan 0.000 0.438 73 S N 1.119 116.789 115.700 -0.051 0.000 2.452 73 S HA 0.780 5.249 4.470 -0.001 0.000 0.284 73 S C 0.345 174.971 174.600 0.044 0.000 1.171 73 S CA -0.094 58.118 58.200 0.020 0.000 1.064 73 S CB 1.228 64.461 63.200 0.054 0.000 0.967 73 S HN 0.957 nan 8.310 nan 0.000 0.484 74 G N 4.220 113.073 108.800 0.089 0.000 2.350 74 G HA2 0.195 4.154 3.960 -0.001 0.000 0.282 74 G HA3 0.195 4.154 3.960 -0.001 0.000 0.282 74 G C -3.711 171.263 174.900 0.123 0.000 1.314 74 G CA -0.983 44.178 45.100 0.102 0.000 0.915 74 G HN 0.410 nan 8.290 nan 0.000 0.499 75 P HA 0.494 nan 4.420 nan 0.000 0.285 75 P C -0.240 176.985 177.300 -0.125 0.000 1.259 75 P CA -0.415 62.669 63.100 -0.027 0.000 0.794 75 P CB 1.616 33.262 31.700 -0.091 0.000 0.940 76 V N 3.659 123.507 119.914 -0.110 0.000 2.406 76 V HA 0.453 4.572 4.120 -0.001 0.000 0.272 76 V C 1.064 176.960 176.094 -0.331 0.000 1.043 76 V CA -0.125 62.053 62.300 -0.204 0.000 0.915 76 V CB 0.812 32.585 31.823 -0.083 0.000 0.988 76 V HN 0.704 nan 8.190 nan 0.000 0.466 77 G N 3.905 112.319 108.800 -0.642 0.000 2.353 77 G HA2 0.513 4.472 3.960 -0.001 0.000 0.284 77 G HA3 0.513 4.472 3.960 -0.001 0.000 0.284 77 G C -0.755 173.871 174.900 -0.456 0.000 1.172 77 G CA -0.264 44.207 45.100 -1.048 0.000 0.854 77 G HN 0.567 nan 8.290 nan 0.000 0.485 78 V N 3.218 123.035 119.914 -0.160 0.000 2.378 78 V HA 0.254 4.374 4.120 -0.001 0.000 0.288 78 V C 0.304 176.589 176.094 0.319 0.000 1.016 78 V CA -1.067 61.305 62.300 0.120 0.000 0.840 78 V CB 1.438 33.315 31.823 0.090 0.000 0.994 78 V HN 0.716 nan 8.190 nan 0.000 0.431 79 K N 3.336 123.973 120.400 0.394 0.000 2.419 79 K HA 0.381 4.700 4.320 -0.001 0.000 0.282 79 K C 1.217 177.931 176.600 0.189 0.000 1.056 79 K CA 0.978 57.458 56.287 0.322 0.000 1.035 79 K CB 0.401 33.007 32.500 0.176 0.000 0.921 79 K HN 1.133 nan 8.250 nan 0.000 0.472 80 G N 1.730 110.632 108.800 0.170 0.000 2.176 80 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.232 80 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.232 80 G C 0.163 175.128 174.900 0.109 0.000 0.986 80 G CA -0.124 45.042 45.100 0.109 0.000 0.643 80 G HN 0.797 nan 8.290 nan 0.000 0.522 81 A N 0.423 123.325 122.820 0.137 0.000 2.454 81 A HA 0.610 4.929 4.320 -0.001 0.000 0.260 81 A C 0.370 178.011 177.584 0.096 0.000 1.106 81 A CA 0.657 52.758 52.037 0.107 0.000 0.780 81 A CB 0.187 19.248 19.000 0.102 0.000 1.044 81 A HN 0.539 nan 8.150 nan 0.000 0.498 82 E N 2.826 123.066 120.200 0.067 0.000 2.312 82 E HA 0.421 4.770 4.350 -0.001 0.000 0.267 82 E C -2.793 173.825 176.600 0.030 0.000 0.894 82 E CA -2.354 54.078 56.400 0.054 0.000 0.773 82 E CB 1.419 31.147 29.700 0.047 0.000 1.241 82 E HN 0.362 nan 8.360 nan 0.000 0.432 83 P HA -0.042 nan 4.420 nan 0.000 0.264 83 P C 0.598 177.888 177.300 -0.016 0.000 1.183 83 P CA 1.192 64.293 63.100 0.002 0.000 0.763 83 P CB 0.333 32.051 31.700 0.031 0.000 0.807 84 G N 1.541 110.303 108.800 -0.064 0.000 2.175 84 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.244 84 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.244 84 G C 0.086 174.973 174.900 -0.021 0.000 0.982 84 G CA -0.206 44.867 45.100 -0.045 0.000 0.641 84 G HN 0.485 nan 8.290 nan 0.000 0.527 85 D N -0.068 120.325 120.400 -0.012 0.000 2.377 85 D HA 0.593 5.233 4.640 -0.001 0.000 0.245 85 D C 0.868 177.188 176.300 0.032 0.000 1.196 85 D CA -0.038 53.978 54.000 0.026 0.000 0.962 85 D CB 0.778 41.603 40.800 0.042 0.000 1.127 85 D HN 0.253 nan 8.370 nan 0.000 0.471 86 L N 1.187 122.462 121.223 0.086 0.000 2.307 86 L HA 0.325 4.665 4.340 -0.001 0.000 0.284 86 L C -0.499 176.454 176.870 0.138 0.000 1.023 86 L CA -1.036 53.879 54.840 0.126 0.000 0.810 86 L CB 1.414 43.584 42.059 0.185 0.000 1.231 86 L HN 0.107 nan 8.230 nan 0.000 0.423 87 L N 4.824 126.140 121.223 0.155 0.000 2.261 87 L HA 0.368 4.707 4.340 -0.001 0.000 0.289 87 L C -0.430 176.509 176.870 0.115 0.000 1.059 87 L CA -0.068 54.862 54.840 0.149 0.000 0.816 87 L CB 1.273 43.434 42.059 0.170 0.000 1.191 87 L HN 0.254 nan 8.230 nan 0.000 0.431 88 V N 6.406 126.332 119.914 0.020 0.000 2.408 88 V HA 0.318 4.437 4.120 -0.001 0.000 0.267 88 V C -0.070 175.936 176.094 -0.147 0.000 1.047 88 V CA -0.521 61.664 62.300 -0.192 0.000 0.937 88 V CB 1.179 32.893 31.823 -0.183 0.000 0.999 88 V HN 0.501 nan 8.190 nan 0.000 0.472 89 V N 4.512 124.305 119.914 -0.203 0.000 2.357 89 V HA 0.371 4.490 4.120 -0.001 0.000 0.284 89 V C -0.295 175.679 176.094 -0.201 0.000 1.018 89 V CA -0.760 61.474 62.300 -0.110 0.000 0.841 89 V CB 1.588 33.448 31.823 0.061 0.000 0.991 89 V HN 0.771 nan 8.190 nan 0.000 0.437 90 D N 5.126 125.418 120.400 -0.179 0.000 2.316 90 D HA 0.323 4.963 4.640 -0.001 0.000 0.245 90 D C -0.084 176.113 176.300 -0.172 0.000 1.171 90 D CA -0.062 53.830 54.000 -0.181 0.000 0.856 90 D CB 2.078 42.781 40.800 -0.163 0.000 1.090 90 D HN 0.384 nan 8.370 nan 0.000 0.476 91 L N 3.812 124.936 121.223 -0.165 0.000 2.334 91 L HA 0.156 4.495 4.340 -0.001 0.000 0.286 91 L C 1.665 178.433 176.870 -0.170 0.000 1.108 91 L CA -0.315 54.430 54.840 -0.158 0.000 0.875 91 L CB 0.511 42.477 42.059 -0.156 0.000 1.246 91 L HN 0.277 nan 8.230 nan 0.000 0.439 92 L N 1.387 122.486 121.223 -0.206 0.000 2.209 92 L HA 0.161 4.500 4.340 -0.001 0.000 0.207 92 L C 0.350 177.107 176.870 -0.190 0.000 1.094 92 L CA 0.839 55.518 54.840 -0.268 0.000 0.790 92 L CB -0.029 41.716 42.059 -0.522 0.000 0.932 92 L HN 0.620 nan 8.230 nan 0.000 0.447 93 D N -1.627 118.720 120.400 -0.088 0.000 2.683 93 D HA 0.503 5.142 4.640 -0.001 0.000 0.246 93 D C -1.434 174.821 176.300 -0.076 0.000 1.238 93 D CA -0.381 53.618 54.000 -0.002 0.000 0.759 93 D CB 1.945 42.869 40.800 0.207 0.000 1.349 93 D HN -0.158 nan 8.370 nan 0.000 0.426 94 I N 0.753 121.081 120.570 -0.404 0.000 2.722 94 I HA 0.798 4.968 4.170 -0.001 0.000 0.295 94 I C 0.368 175.744 176.117 -1.234 0.000 1.161 94 I CA -0.596 60.211 61.300 -0.822 0.000 1.032 94 I CB 2.449 40.133 38.000 -0.527 0.000 1.244 94 I HN 0.439 nan 8.210 nan 0.000 0.421 95 G N 2.520 110.146 108.800 -1.957 0.000 2.645 95 G HA2 0.752 4.711 3.960 -0.001 0.000 0.292 95 G HA3 0.752 4.711 3.960 -0.001 0.000 0.292 95 G C -1.740 172.629 174.900 -0.885 0.000 1.415 95 G CA -0.507 43.862 45.100 -1.218 0.000 0.785 95 G HN 0.769 nan 8.290 nan 0.000 0.483 96 A N -0.218 122.463 122.820 -0.231 0.000 2.304 96 A HA 0.740 5.060 4.320 -0.001 0.000 0.271 96 A C 0.624 178.378 177.584 0.283 0.000 1.091 96 A CA -0.386 51.671 52.037 0.033 0.000 0.812 96 A CB 0.413 19.534 19.000 0.202 0.000 1.056 96 A HN 0.668 nan 8.150 nan 0.000 0.489 97 R N 0.495 121.147 120.500 0.253 0.000 2.594 97 R HA 0.093 4.432 4.340 -0.001 0.000 0.272 97 R C 0.199 176.623 176.300 0.206 0.000 1.074 97 R CA -0.477 55.783 56.100 0.266 0.000 1.105 97 R CB 0.521 30.915 30.300 0.158 0.000 1.008 97 R HN 0.833 nan 8.270 nan 0.000 0.472 98 D N 1.491 121.990 120.400 0.165 0.000 2.218 98 D HA -0.142 4.497 4.640 -0.001 0.000 0.204 98 D C 0.624 176.991 176.300 0.112 0.000 0.976 98 D CA 1.280 55.358 54.000 0.129 0.000 0.853 98 D CB 0.164 41.013 40.800 0.082 0.000 0.939 98 D HN 0.575 nan 8.370 nan 0.000 0.481 99 D N -1.236 119.225 120.400 0.103 0.000 2.325 99 D HA 0.021 4.660 4.640 -0.001 0.000 0.225 99 D C 0.040 176.424 176.300 0.141 0.000 1.096 99 D CA -0.029 54.033 54.000 0.102 0.000 0.844 99 D CB 0.121 40.969 40.800 0.079 0.000 0.925 99 D HN -0.140 nan 8.370 nan 0.000 0.513 100 S N 0.129 115.915 115.700 0.143 0.000 2.605 100 S HA 0.254 4.724 4.470 -0.001 0.000 0.142 100 S C -0.415 174.213 174.600 0.046 0.000 1.452 100 S CA -0.631 57.643 58.200 0.122 0.000 1.240 100 S CB -0.714 62.503 63.200 0.028 0.000 1.538 100 S HN 0.216 nan 8.310 nan 0.000 0.394 101 L N 4.190 125.500 121.223 0.145 0.000 2.998 101 L HA 0.465 4.804 4.340 -0.001 0.000 0.234 101 L C -0.050 176.633 176.870 -0.310 0.000 1.350 101 L CA -0.329 54.560 54.840 0.082 0.000 1.202 101 L CB -0.338 41.779 42.059 0.097 0.000 1.583 101 L HN 0.569 nan 8.230 nan 0.000 0.456 102 W N -0.712 120.202 121.300 -0.644 0.000 3.074 102 W HA 0.786 5.445 4.660 -0.002 0.000 0.332 102 W C -0.685 175.475 176.519 -0.598 0.000 1.253 102 W CA -1.092 55.701 57.345 -0.920 0.000 1.180 102 W CB 1.103 30.339 29.460 -0.375 0.000 1.445 102 W HN -0.040 nan 8.180 nan 0.000 0.573 103 G N 0.571 109.197 108.800 -0.291 0.000 2.788 103 G HA2 0.838 4.797 3.960 -0.001 0.000 0.293 103 G HA3 0.838 4.797 3.960 -0.001 0.000 0.293 103 G C -2.331 172.866 174.900 0.495 0.000 1.392 103 G CA -1.012 44.098 45.100 0.016 0.000 0.810 103 G HN 0.932 nan 8.290 nan 0.000 0.508 104 F N -0.659 119.471 119.950 0.299 0.000 2.578 104 F HA 0.718 5.245 4.527 -0.001 0.000 0.311 104 F C -0.894 175.065 175.800 0.264 0.000 1.094 104 F CA -1.341 56.889 58.000 0.384 0.000 0.923 104 F CB 2.047 41.278 39.000 0.385 0.000 1.230 104 F HN 0.528 nan 8.300 nan 0.000 0.450 105 N N 0.978 119.917 118.700 0.398 0.000 2.335 105 N HA 0.782 5.521 4.740 -0.001 0.000 0.304 105 N C -1.059 174.560 175.510 0.182 0.000 1.135 105 N CA -0.481 52.683 53.050 0.190 0.000 0.817 105 N CB 2.359 40.996 38.487 0.250 0.000 1.294 105 N HN 1.157 nan 8.380 nan 0.000 0.497 106 G N 0.978 109.802 108.800 0.041 0.000 2.684 106 G HA2 0.559 4.518 3.960 -0.001 0.000 0.290 106 G HA3 0.559 4.518 3.960 -0.001 0.000 0.290 106 G C -1.682 173.160 174.900 -0.097 0.000 1.425 106 G CA -0.708 44.317 45.100 -0.125 0.000 0.822 106 G HN 0.469 nan 8.290 nan 0.000 0.482 107 F N 0.367 120.235 119.950 -0.135 0.000 2.427 107 F HA 0.512 5.038 4.527 -0.001 0.000 0.346 107 F C 0.174 175.996 175.800 0.036 0.000 1.120 107 F CA -1.140 56.811 58.000 -0.082 0.000 1.033 107 F CB 1.364 40.408 39.000 0.073 0.000 1.126 107 F HN 0.202 nan 8.300 nan 0.000 0.462 108 F N 1.079 121.239 119.950 0.350 0.000 2.496 108 F HA 0.083 4.609 4.527 -0.001 0.000 0.344 108 F C 1.259 177.223 175.800 0.273 0.000 1.155 108 F CA -0.438 57.712 58.000 0.251 0.000 1.302 108 F CB 0.663 39.794 39.000 0.218 0.000 1.159 108 F HN 0.511 nan 8.300 nan 0.000 0.595 109 S N 1.922 117.870 115.700 0.414 0.000 2.568 109 S HA -0.008 4.461 4.470 -0.001 0.000 0.282 109 S C 1.229 176.002 174.600 0.287 0.000 1.338 109 S CA -0.634 57.744 58.200 0.297 0.000 1.045 109 S CB 0.885 64.204 63.200 0.198 0.000 0.873 109 S HN 0.754 nan 8.310 nan 0.000 0.516 110 K N 1.775 122.322 120.400 0.245 0.000 2.152 110 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 110 K C 1.717 178.410 176.600 0.154 0.000 1.048 110 K CA 1.419 57.831 56.287 0.207 0.000 0.933 110 K CB -0.085 32.511 32.500 0.162 0.000 0.721 110 K HN 0.618 nan 8.250 nan 0.000 0.447 111 Q N -0.003 119.873 119.800 0.126 0.000 2.369 111 Q HA -0.085 4.254 4.340 -0.001 0.000 0.206 111 Q C 0.239 176.276 176.000 0.062 0.000 0.963 111 Q CA 0.874 56.728 55.803 0.085 0.000 0.894 111 Q CB -0.084 28.696 28.738 0.070 0.000 0.965 111 Q HN 0.191 nan 8.270 nan 0.000 0.475 112 N N -0.999 117.742 118.700 0.069 0.000 2.726 112 N HA 0.329 5.069 4.740 -0.001 0.000 0.253 112 N C -0.033 175.416 175.510 -0.102 0.000 1.530 112 N CA 0.535 53.572 53.050 -0.020 0.000 0.772 112 N CB 0.505 38.972 38.487 -0.035 0.000 1.220 112 N HN 0.128 nan 8.380 nan 0.000 0.508 113 G N 0.153 108.944 108.800 -0.014 0.000 2.697 113 G HA2 0.126 4.085 3.960 -0.001 0.000 0.200 113 G HA3 0.126 4.085 3.960 -0.001 0.000 0.200 113 G C 0.801 175.962 174.900 0.436 0.000 1.106 113 G CA 0.333 45.449 45.100 0.027 0.000 0.748 113 G HN 1.337 nan 8.290 nan 0.000 0.503 114 G N -0.414 108.672 108.800 0.478 0.000 2.553 114 G HA2 0.479 4.439 3.960 -0.001 0.000 0.242 114 G HA3 0.479 4.439 3.960 -0.001 0.000 0.242 114 G C 1.092 176.398 174.900 0.677 0.000 1.277 114 G CA 1.130 46.524 45.100 0.490 0.000 0.910 114 G HN 2.795 nan 8.290 nan 0.000 0.576 115 G N -3.608 105.490 108.800 0.497 0.000 2.313 115 G HA2 0.544 4.504 3.960 -0.001 0.000 0.296 115 G HA3 0.544 4.504 3.960 -0.001 0.000 0.296 115 G C 0.177 175.302 174.900 0.375 0.000 1.356 115 G CA 0.134 45.522 45.100 0.479 0.000 0.833 115 G HN 1.592 nan 8.290 nan 0.000 0.552 116 F N -0.103 119.970 119.950 0.205 0.000 2.171 116 F HA 0.198 4.724 4.527 -0.001 0.000 0.300 116 F C 1.884 177.742 175.800 0.097 0.000 1.090 116 F CA 1.518 59.594 58.000 0.127 0.000 1.293 116 F CB 0.128 39.201 39.000 0.121 0.000 1.013 116 F HN 0.156 nan 8.300 nan 0.000 0.486 117 L N 0.509 121.800 121.223 0.112 0.000 3.141 117 L HA 0.150 4.490 4.340 -0.001 0.000 0.267 117 L C 1.087 178.028 176.870 0.119 0.000 1.281 117 L CA -0.005 54.785 54.840 -0.083 0.000 1.037 117 L CB -0.339 41.409 42.059 -0.519 0.000 1.407 117 L HN 0.045 nan 8.230 nan 0.000 0.566 118 D N -0.387 120.125 120.400 0.187 0.000 2.265 118 D HA -0.235 4.404 4.640 -0.001 0.000 0.208 118 D C 1.426 177.790 176.300 0.107 0.000 0.977 118 D CA 1.087 55.220 54.000 0.221 0.000 0.871 118 D CB 0.169 41.118 40.800 0.248 0.000 0.925 118 D HN 0.213 nan 8.370 nan 0.000 0.485 119 E N -0.198 120.007 120.200 0.008 0.000 2.358 119 E HA -0.099 4.250 4.350 -0.001 0.000 0.195 119 E C 1.580 177.977 176.600 -0.339 0.000 1.010 119 E CA 0.668 56.974 56.400 -0.157 0.000 0.856 119 E CB -0.217 29.339 29.700 -0.241 0.000 0.795 119 E HN 0.682 nan 8.360 nan 0.000 0.504 120 H N -1.739 117.208 119.070 -0.205 0.000 2.604 120 H HA 0.154 4.709 4.556 -0.001 0.000 0.273 120 H C 0.062 174.934 175.328 -0.760 0.000 0.971 120 H CA 0.311 56.066 56.048 -0.488 0.000 1.249 120 H CB 0.536 29.929 29.762 -0.614 0.000 1.449 120 H HN 0.024 nan 8.280 nan 0.000 0.512 121 F N 1.844 121.835 119.950 0.068 0.000 2.622 121 F HA 0.268 4.795 4.527 -0.001 0.000 0.338 121 F C -1.934 173.998 175.800 0.219 0.000 1.334 121 F CA -1.751 56.339 58.000 0.149 0.000 1.179 121 F CB 1.555 40.630 39.000 0.126 0.000 1.471 121 F HN -0.045 nan 8.300 nan 0.000 0.576 122 P HA 0.010 nan 4.420 nan 0.000 0.231 122 P C 0.182 177.639 177.300 0.262 0.000 1.168 122 P CA 0.832 64.070 63.100 0.230 0.000 0.779 122 P CB 0.864 32.638 31.700 0.122 0.000 0.844 123 L N 0.235 121.631 121.223 0.288 0.000 2.334 123 L HA 0.487 4.827 4.340 -0.001 0.000 0.277 123 L C 0.792 177.848 176.870 0.310 0.000 1.075 123 L CA -1.281 53.711 54.840 0.254 0.000 0.804 123 L CB 0.924 43.104 42.059 0.202 0.000 1.174 123 L HN -0.129 nan 8.230 nan 0.000 0.438 124 A N 3.710 126.669 122.820 0.232 0.000 2.511 124 A HA 0.374 4.693 4.320 -0.001 0.000 0.242 124 A C -0.164 177.458 177.584 0.064 0.000 1.069 124 A CA 0.152 52.306 52.037 0.193 0.000 0.763 124 A CB 0.280 19.379 19.000 0.166 0.000 1.001 124 A HN 0.809 nan 8.150 nan 0.000 0.498 125 Q N 0.253 119.980 119.800 -0.121 0.000 2.615 125 Q HA 0.694 5.033 4.340 -0.001 0.000 0.298 125 Q C -1.138 174.595 176.000 -0.445 0.000 1.023 125 Q CA -0.975 54.600 55.803 -0.380 0.000 0.768 125 Q CB 2.500 30.822 28.738 -0.693 0.000 1.500 125 Q HN 0.725 nan 8.270 nan 0.000 0.441 126 K N 0.613 120.758 120.400 -0.425 0.000 2.557 126 K HA 0.399 4.719 4.320 -0.001 0.000 0.257 126 K C -1.780 174.643 176.600 -0.295 0.000 0.933 126 K CA -0.263 55.867 56.287 -0.263 0.000 0.820 126 K CB 1.922 34.347 32.500 -0.125 0.000 1.330 126 K HN 0.745 nan 8.250 nan 0.000 0.432 127 S N 4.130 119.792 115.700 -0.064 0.000 2.500 127 S HA 0.615 5.085 4.470 -0.001 0.000 0.301 127 S C -0.418 174.331 174.600 0.250 0.000 1.092 127 S CA -0.986 57.250 58.200 0.060 0.000 1.030 127 S CB 1.158 64.415 63.200 0.096 0.000 1.031 127 S HN 0.411 nan 8.310 nan 0.000 0.483 128 I N 2.031 122.746 120.570 0.241 0.000 2.412 128 I HA 0.445 4.615 4.170 -0.001 0.000 0.296 128 I C -1.169 174.871 176.117 -0.128 0.000 0.987 128 I CA -0.725 60.693 61.300 0.198 0.000 1.180 128 I CB 1.358 39.442 38.000 0.140 0.000 1.340 128 I HN 0.833 nan 8.210 nan 0.000 0.455 129 W N 4.199 125.555 121.300 0.093 0.000 2.587 129 W HA 0.416 5.075 4.660 -0.002 0.000 0.324 129 W C -0.201 176.143 176.519 -0.291 0.000 1.040 129 W CA -0.527 56.789 57.345 -0.050 0.000 1.222 129 W CB 1.111 30.578 29.460 0.011 0.000 1.381 129 W HN 0.305 nan 8.180 nan 0.000 0.483 130 D N 2.341 122.688 120.400 -0.087 0.000 2.175 130 D HA 0.337 4.977 4.640 -0.001 0.000 0.248 130 D C -0.817 175.307 176.300 -0.294 0.000 1.047 130 D CA -0.342 53.478 54.000 -0.300 0.000 0.883 130 D CB 1.411 42.120 40.800 -0.152 0.000 1.180 130 D HN 0.128 nan 8.370 nan 0.000 0.438 131 F N 1.108 120.866 119.950 -0.320 0.000 2.415 131 F HA 0.236 4.762 4.527 -0.001 0.000 0.348 131 F C 1.022 176.622 175.800 -0.333 0.000 1.119 131 F CA -0.763 57.000 58.000 -0.395 0.000 1.069 131 F CB 1.165 39.872 39.000 -0.488 0.000 1.124 131 F HN 0.136 nan 8.300 nan 0.000 0.472 132 H N 3.454 122.666 119.070 0.237 0.000 2.530 132 H HA 0.284 4.840 4.556 -0.001 0.000 0.246 132 H C 0.802 176.322 175.328 0.319 0.000 1.346 132 H CA 0.115 56.303 56.048 0.233 0.000 1.424 132 H CB 0.795 30.669 29.762 0.186 0.000 1.445 132 H HN 0.964 nan 8.280 nan 0.000 0.511 133 G N 2.166 111.166 108.800 0.334 0.000 2.620 133 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.315 133 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.315 133 G C 1.098 176.166 174.900 0.280 0.000 1.179 133 G CA 0.802 46.076 45.100 0.290 0.000 0.971 133 G HN 0.517 nan 8.290 nan 0.000 0.544 134 M N 0.410 120.104 119.600 0.156 0.000 2.541 134 M HA 0.373 4.853 4.480 -0.001 0.000 0.252 134 M C 0.304 176.526 176.300 -0.129 0.000 1.125 134 M CA 0.466 55.681 55.300 -0.141 0.000 1.091 134 M CB 0.180 32.480 32.600 -0.500 0.000 1.420 134 M HN 0.176 nan 8.290 nan 0.000 0.486 135 F N -0.909 119.239 119.950 0.331 0.000 2.497 135 F HA 0.572 5.098 4.527 -0.001 0.000 0.331 135 F C 0.495 176.464 175.800 0.281 0.000 1.060 135 F CA -0.705 57.467 58.000 0.286 0.000 0.989 135 F CB 1.481 40.590 39.000 0.182 0.000 1.245 135 F HN -0.330 nan 8.300 nan 0.000 0.486 136 T N 0.751 115.493 114.554 0.314 0.000 2.843 136 T HA 0.653 5.003 4.350 -0.001 0.000 0.302 136 T C -1.754 173.012 174.700 0.109 0.000 1.232 136 T CA -0.798 61.413 62.100 0.185 0.000 1.009 136 T CB 1.407 70.294 68.868 0.032 0.000 1.254 136 T HN 0.793 nan 8.240 nan 0.000 0.504 137 K N 0.157 120.713 120.400 0.260 0.000 2.625 137 K HA 0.656 4.975 4.320 -0.001 0.000 0.284 137 K C -1.675 174.864 176.600 -0.102 0.000 0.984 137 K CA -0.955 55.406 56.287 0.124 0.000 0.865 137 K CB 1.448 33.955 32.500 0.012 0.000 1.468 137 K HN 0.464 nan 8.250 nan 0.000 0.407 138 S N 0.150 115.542 115.700 -0.512 0.000 2.502 138 S HA 0.263 4.732 4.470 -0.001 0.000 0.304 138 S C 0.727 175.056 174.600 -0.452 0.000 1.097 138 S CA -0.845 56.879 58.200 -0.794 0.000 1.045 138 S CB 1.228 63.523 63.200 -1.509 0.000 1.019 138 S HN 0.762 nan 8.310 nan 0.000 0.481 139 R N 3.109 123.331 120.500 -0.463 0.000 2.241 139 R HA -0.063 4.277 4.340 -0.001 0.000 0.224 139 R C 0.643 176.704 176.300 -0.399 0.000 1.101 139 R CA 1.773 57.625 56.100 -0.412 0.000 0.995 139 R CB -0.652 29.373 30.300 -0.458 0.000 0.870 139 R HN 0.755 nan 8.270 nan 0.000 0.463 140 H N 0.154 119.101 119.070 -0.205 0.000 2.551 140 H HA 0.312 4.867 4.556 -0.001 0.000 0.266 140 H C 0.150 175.440 175.328 -0.062 0.000 0.964 140 H CA 0.222 56.191 56.048 -0.132 0.000 1.180 140 H CB 0.513 30.182 29.762 -0.155 0.000 1.408 140 H HN 0.096 nan 8.280 nan 0.000 0.563 141 I N 2.230 122.788 120.570 -0.021 0.000 2.563 141 I HA 0.264 4.433 4.170 -0.001 0.000 0.276 141 I C -2.653 173.560 176.117 0.161 0.000 1.074 141 I CA -2.195 59.176 61.300 0.118 0.000 1.124 141 I CB 1.748 39.795 38.000 0.078 0.000 1.225 141 I HN -0.154 nan 8.210 nan 0.000 0.482 142 P HA 0.231 nan 4.420 nan 0.000 0.274 142 P C 0.972 178.490 177.300 0.363 0.000 1.231 142 P CA 0.377 63.598 63.100 0.202 0.000 0.790 142 P CB 0.903 32.678 31.700 0.126 0.000 0.951 143 G N -0.098 108.880 108.800 0.296 0.000 2.179 143 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.260 143 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.260 143 G C -0.146 174.962 174.900 0.346 0.000 0.977 143 G CA -0.032 45.325 45.100 0.428 0.000 0.641 143 G HN 0.541 nan 8.290 nan 0.000 0.533 144 V N 1.520 121.572 119.914 0.229 0.000 2.417 144 V HA 0.643 4.762 4.120 -0.001 0.000 0.291 144 V C -0.292 175.883 176.094 0.135 0.000 1.024 144 V CA -0.971 61.398 62.300 0.115 0.000 0.861 144 V CB 1.741 33.651 31.823 0.145 0.000 0.985 144 V HN 0.344 nan 8.190 nan 0.000 0.436 145 N N 4.738 123.516 118.700 0.129 0.000 2.336 145 N HA 0.653 5.392 4.740 -0.001 0.000 0.290 145 N C -1.367 174.311 175.510 0.280 0.000 1.058 145 N CA -0.230 52.892 53.050 0.121 0.000 0.865 145 N CB 2.985 41.500 38.487 0.048 0.000 1.581 145 N HN 0.635 nan 8.380 nan 0.000 0.480 146 F N -0.713 119.409 119.950 0.288 0.000 2.668 146 F HA 0.790 5.316 4.527 -0.001 0.000 0.309 146 F C -0.718 175.375 175.800 0.489 0.000 1.117 146 F CA -1.357 56.861 58.000 0.363 0.000 0.951 146 F CB 0.697 39.810 39.000 0.190 0.000 1.323 146 F HN 0.353 nan 8.300 nan 0.000 0.451 147 A N 1.163 124.364 122.820 0.634 0.000 2.401 147 A HA 0.619 4.939 4.320 -0.001 0.000 0.259 147 A C 0.430 178.142 177.584 0.213 0.000 1.103 147 A CA 0.046 52.138 52.037 0.092 0.000 0.789 147 A CB -0.237 18.650 19.000 -0.187 0.000 1.035 147 A HN 1.420 nan 8.150 nan 0.000 0.491 148 G N 0.282 109.089 108.800 0.012 0.000 2.467 148 G HA2 0.468 4.428 3.960 -0.001 0.000 0.257 148 G HA3 0.468 4.428 3.960 -0.001 0.000 0.257 148 G C -0.510 174.222 174.900 -0.280 0.000 1.227 148 G CA -0.348 44.675 45.100 -0.127 0.000 0.835 148 G HN 0.833 nan 8.290 nan 0.000 0.556 149 L N 3.662 124.789 121.223 -0.160 0.000 2.321 149 L HA 0.458 4.798 4.340 -0.001 0.000 0.272 149 L C -0.026 176.777 176.870 -0.112 0.000 1.050 149 L CA -0.754 53.994 54.840 -0.154 0.000 0.893 149 L CB 0.113 42.112 42.059 -0.100 0.000 1.272 149 L HN 0.365 nan 8.230 nan 0.000 0.435 150 I N 6.099 126.485 120.570 -0.307 0.000 2.352 150 I HA 0.298 4.467 4.170 -0.001 0.000 0.290 150 I C -0.154 175.837 176.117 -0.211 0.000 1.036 150 I CA -0.274 60.783 61.300 -0.405 0.000 1.336 150 I CB 0.199 37.810 38.000 -0.649 0.000 1.407 150 I HN 0.628 nan 8.210 nan 0.000 0.497 151 H N 6.419 125.300 119.070 -0.315 0.000 3.016 151 H HA 0.515 5.071 4.556 -0.001 0.000 0.362 151 H C -3.187 171.937 175.328 -0.340 0.000 1.233 151 H CA -2.884 52.983 56.048 -0.301 0.000 1.124 151 H CB 1.632 31.235 29.762 -0.265 0.000 1.850 151 H HN 0.183 nan 8.280 nan 0.000 0.549 152 P HA 0.132 nan 4.420 nan 0.000 0.287 152 P C 0.958 178.023 177.300 -0.391 0.000 1.281 152 P CA 0.043 62.920 63.100 -0.372 0.000 0.781 152 P CB 1.208 32.771 31.700 -0.229 0.000 0.903 153 G N 3.401 111.788 108.800 -0.687 0.000 2.484 153 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.218 153 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.218 153 G C 0.186 174.899 174.900 -0.313 0.000 1.130 153 G CA 0.320 45.065 45.100 -0.592 0.000 0.784 153 G HN 0.489 nan 8.290 nan 0.000 0.543 154 L N -0.105 120.945 121.223 -0.287 0.000 2.476 154 L HA 0.773 5.113 4.340 -0.001 0.000 0.269 154 L C -1.712 175.087 176.870 -0.117 0.000 0.965 154 L CA -0.871 53.852 54.840 -0.195 0.000 0.845 154 L CB 2.193 44.091 42.059 -0.269 0.000 1.259 154 L HN 0.071 nan 8.230 nan 0.000 0.403 155 I N 3.917 124.441 120.570 -0.076 0.000 2.785 155 I HA 0.828 4.997 4.170 -0.001 0.000 0.293 155 I C -0.881 175.085 176.117 -0.251 0.000 1.446 155 I CA 0.059 61.307 61.300 -0.086 0.000 1.028 155 I CB 2.175 40.154 38.000 -0.035 0.000 1.349 155 I HN 0.684 nan 8.210 nan 0.000 0.438 156 G N 4.695 113.235 108.800 -0.433 0.000 2.313 156 G HA2 0.384 4.343 3.960 -0.001 0.000 0.296 156 G HA3 0.384 4.343 3.960 -0.001 0.000 0.296 156 G C -1.910 172.747 174.900 -0.406 0.000 1.356 156 G CA -0.521 44.110 45.100 -0.781 0.000 0.833 156 G HN 0.736 nan 8.290 nan 0.000 0.552 157 C N -0.317 118.800 119.300 -0.306 0.000 2.349 157 C HA 0.738 5.197 4.460 -0.001 0.000 0.361 157 C C 0.901 175.987 174.990 0.161 0.000 1.189 157 C CA -0.633 58.390 59.018 0.008 0.000 2.155 157 C CB 0.667 28.432 27.740 0.042 0.000 2.336 157 C HN 0.692 nan 8.230 nan 0.000 0.540 158 L N 4.245 125.615 121.223 0.245 0.000 2.490 158 L HA 0.208 4.547 4.340 -0.001 0.000 0.274 158 L C -1.727 175.196 176.870 0.089 0.000 1.201 158 L CA -0.746 54.242 54.840 0.248 0.000 0.869 158 L CB 0.169 42.350 42.059 0.204 0.000 1.123 158 L HN 0.448 nan 8.230 nan 0.000 0.484 159 P HA 0.096 nan 4.420 nan 0.000 0.274 159 P C -1.296 175.808 177.300 -0.325 0.000 1.237 159 P CA -0.603 62.179 63.100 -0.530 0.000 0.793 159 P CB 0.699 31.770 31.700 -1.048 0.000 0.977 160 D N 1.767 121.971 120.400 -0.326 0.000 2.383 160 D HA 0.137 4.776 4.640 -0.001 0.000 0.248 160 D C -1.646 174.470 176.300 -0.308 0.000 1.170 160 D CA -2.010 51.870 54.000 -0.200 0.000 0.977 160 D CB -0.867 39.890 40.800 -0.072 0.000 1.120 160 D HN 0.125 nan 8.370 nan 0.000 0.481 161 P HA -0.236 nan 4.420 nan 0.000 0.216 161 P C 0.998 178.148 177.300 -0.250 0.000 1.157 161 P CA 1.720 64.684 63.100 -0.227 0.000 0.880 161 P CB 0.131 31.753 31.700 -0.130 0.000 0.791 162 K N -0.924 119.351 120.400 -0.208 0.000 2.009 162 K HA -0.113 4.206 4.320 -0.001 0.000 0.210 162 K C 2.440 178.855 176.600 -0.307 0.000 1.049 162 K CA 1.372 57.542 56.287 -0.196 0.000 0.929 162 K CB -0.530 31.891 32.500 -0.131 0.000 0.714 162 K HN 0.075 nan 8.250 nan 0.000 0.440 163 M N 0.698 120.025 119.600 -0.454 0.000 2.082 163 M HA -0.195 4.284 4.480 -0.001 0.000 0.258 163 M C 2.424 178.034 176.300 -1.149 0.000 1.069 163 M CA 1.361 56.190 55.300 -0.786 0.000 1.102 163 M CB -0.699 31.290 32.600 -1.017 0.000 1.336 163 M HN 0.175 nan 8.290 nan 0.000 0.404 164 L N 0.611 121.255 121.223 -0.965 0.000 2.083 164 L HA -0.091 4.248 4.340 -0.001 0.000 0.209 164 L C 2.460 179.124 176.870 -0.342 0.000 1.083 164 L CA 2.167 56.562 54.840 -0.742 0.000 0.752 164 L CB -0.922 40.828 42.059 -0.516 0.000 0.899 164 L HN 0.232 nan 8.230 nan 0.000 0.433 165 A N -1.295 121.361 122.820 -0.274 0.000 1.902 165 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 165 A C 2.360 179.903 177.584 -0.069 0.000 1.181 165 A CA 1.971 53.932 52.037 -0.128 0.000 0.623 165 A CB -0.979 17.955 19.000 -0.110 0.000 0.818 165 A HN 0.549 nan 8.150 nan 0.000 0.443 166 S N -0.911 114.725 115.700 -0.108 0.000 2.359 166 S HA -0.192 4.277 4.470 -0.001 0.000 0.224 166 S C 1.656 176.345 174.600 0.148 0.000 1.035 166 S CA 1.364 59.566 58.200 0.004 0.000 1.018 166 S CB -0.503 62.694 63.200 -0.004 0.000 0.876 166 S HN 0.765 nan 8.310 nan 0.000 0.448 167 W N 2.665 123.924 121.300 -0.067 0.000 2.332 167 W HA -0.041 4.618 4.660 -0.002 0.000 0.321 167 W C 2.169 178.678 176.519 -0.016 0.000 1.219 167 W CA 0.438 57.751 57.345 -0.053 0.000 1.277 167 W CB -1.698 27.712 29.460 -0.083 0.000 1.161 167 W HN 0.294 nan 8.180 nan 0.000 0.476 168 N N 0.157 118.993 118.700 0.226 0.000 2.104 168 N HA -0.196 4.544 4.740 -0.001 0.000 0.190 168 N C 1.642 177.212 175.510 0.100 0.000 1.024 168 N CA 1.792 54.927 53.050 0.141 0.000 0.853 168 N CB -0.896 37.651 38.487 0.101 0.000 1.008 168 N HN 0.393 nan 8.380 nan 0.000 0.424 169 E N 1.219 121.468 120.200 0.081 0.000 2.031 169 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 169 E C 2.082 178.720 176.600 0.064 0.000 0.994 169 E CA 1.090 57.526 56.400 0.059 0.000 0.800 169 E CB 0.053 29.778 29.700 0.042 0.000 0.752 169 E HN 0.434 nan 8.360 nan 0.000 0.447 170 R N 0.221 120.767 120.500 0.077 0.000 2.115 170 R HA -0.100 4.240 4.340 -0.001 0.000 0.230 170 R C 1.844 178.182 176.300 0.062 0.000 1.111 170 R CA 1.614 57.754 56.100 0.066 0.000 0.976 170 R CB -0.311 30.032 30.300 0.071 0.000 0.870 170 R HN 0.185 nan 8.270 nan 0.000 0.445 171 E N 0.849 121.093 120.200 0.074 0.000 2.076 171 E HA -0.091 4.258 4.350 -0.001 0.000 0.190 171 E C 2.020 178.658 176.600 0.063 0.000 0.979 171 E CA 1.764 58.204 56.400 0.065 0.000 0.807 171 E CB 0.084 29.829 29.700 0.075 0.000 0.761 171 E HN 0.602 nan 8.360 nan 0.000 0.454 172 T N -1.472 113.122 114.554 0.066 0.000 2.821 172 T HA -0.070 4.279 4.350 -0.001 0.000 0.267 172 T C 2.126 176.855 174.700 0.048 0.000 1.046 172 T CA 0.970 63.104 62.100 0.057 0.000 1.139 172 T CB -0.741 68.160 68.868 0.056 0.000 0.871 172 T HN 0.190 nan 8.240 nan 0.000 0.454 173 G N 1.647 110.475 108.800 0.047 0.000 2.469 173 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.219 173 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.219 173 G C 1.461 176.384 174.900 0.039 0.000 1.150 173 G CA 1.109 46.233 45.100 0.040 0.000 0.763 173 G HN 0.504 nan 8.290 nan 0.000 0.561 174 L N 0.473 121.721 121.223 0.042 0.000 2.109 174 L HA 0.199 4.538 4.340 -0.001 0.000 0.207 174 L C 2.643 179.538 176.870 0.042 0.000 1.086 174 L CA 1.108 55.973 54.840 0.041 0.000 0.760 174 L CB -0.255 41.829 42.059 0.041 0.000 0.910 174 L HN 0.258 nan 8.230 nan 0.000 0.437 175 I N -0.076 120.521 120.570 0.045 0.000 2.264 175 I HA -0.306 3.863 4.170 -0.001 0.000 0.248 175 I C 2.603 178.744 176.117 0.039 0.000 1.111 175 I CA 1.171 62.497 61.300 0.044 0.000 1.382 175 I CB -0.719 37.310 38.000 0.047 0.000 1.060 175 I HN 0.358 nan 8.210 nan 0.000 0.418 176 A N 0.795 123.637 122.820 0.037 0.000 1.978 176 A HA -0.251 4.068 4.320 -0.001 0.000 0.220 176 A C 2.405 180.007 177.584 0.030 0.000 1.170 176 A CA 2.392 54.448 52.037 0.032 0.000 0.636 176 A CB -1.198 17.820 19.000 0.031 0.000 0.810 176 A HN 0.559 nan 8.150 nan 0.000 0.448 177 T N -3.944 110.629 114.554 0.032 0.000 3.035 177 T HA 0.027 4.376 4.350 -0.001 0.000 0.268 177 T C 0.386 175.104 174.700 0.031 0.000 1.109 177 T CA 1.263 63.381 62.100 0.030 0.000 1.119 177 T CB 0.006 68.893 68.868 0.031 0.000 0.900 177 T HN 0.290 nan 8.240 nan 0.000 0.503 178 D N 0.733 121.152 120.400 0.033 0.000 3.036 178 D HA 0.263 4.903 4.640 -0.001 0.000 0.244 178 D C -2.628 173.693 176.300 0.035 0.000 1.337 178 D CA -1.409 52.611 54.000 0.033 0.000 0.829 178 D CB 1.198 42.019 40.800 0.036 0.000 1.478 178 D HN 0.025 nan 8.370 nan 0.000 0.570 179 P HA 0.101 nan 4.420 nan 0.000 0.229 179 P C 0.394 177.713 177.300 0.032 0.000 1.160 179 P CA 0.617 63.737 63.100 0.033 0.000 0.777 179 P CB 0.519 32.237 31.700 0.029 0.000 0.814 180 D N -1.541 118.877 120.400 0.030 0.000 2.340 180 D HA 0.043 4.682 4.640 -0.001 0.000 0.217 180 D C 0.671 176.991 176.300 0.033 0.000 1.081 180 D CA -0.005 54.013 54.000 0.029 0.000 0.842 180 D CB -0.319 40.496 40.800 0.025 0.000 0.934 180 D HN 0.046 nan 8.370 nan 0.000 0.511 181 R N 1.173 121.696 120.500 0.038 0.000 2.522 181 R HA 0.189 4.528 4.340 -0.001 0.000 0.284 181 R C -0.392 175.938 176.300 0.050 0.000 1.032 181 R CA 0.249 56.375 56.100 0.043 0.000 1.049 181 R CB 0.240 30.568 30.300 0.047 0.000 0.956 181 R HN -0.012 nan 8.270 nan 0.000 0.422 182 I N 7.615 128.217 120.570 0.052 0.000 2.382 182 I HA 0.299 4.468 4.170 -0.001 0.000 0.285 182 I C -1.917 174.246 176.117 0.076 0.000 1.007 182 I CA -2.328 59.009 61.300 0.062 0.000 1.142 182 I CB 1.716 39.748 38.000 0.054 0.000 1.289 182 I HN 0.522 nan 8.210 nan 0.000 0.453 183 P HA 0.271 nan 4.420 nan 0.000 0.276 183 P C 0.276 177.631 177.300 0.092 0.000 1.252 183 P CA -0.315 62.849 63.100 0.107 0.000 0.802 183 P CB 0.601 32.395 31.700 0.158 0.000 1.035 184 G N 0.129 108.982 108.800 0.088 0.000 2.636 184 G HA2 0.151 4.111 3.960 -0.001 0.000 0.246 184 G HA3 0.151 4.111 3.960 -0.001 0.000 0.246 184 G C 0.759 175.709 174.900 0.085 0.000 1.216 184 G CA -0.534 44.612 45.100 0.077 0.000 0.854 184 G HN 0.473 nan 8.290 nan 0.000 0.572 185 L N 0.239 121.504 121.223 0.071 0.000 2.270 185 L HA 0.311 4.651 4.340 -0.001 0.000 0.210 185 L C 1.482 178.394 176.870 0.069 0.000 1.104 185 L CA 1.064 55.943 54.840 0.066 0.000 0.804 185 L CB -0.393 41.699 42.059 0.055 0.000 0.937 185 L HN 0.643 nan 8.230 nan 0.000 0.450 186 A N -0.977 121.887 122.820 0.074 0.000 2.568 186 A HA 0.605 4.925 4.320 -0.001 0.000 0.291 186 A C -1.373 176.262 177.584 0.085 0.000 1.159 186 A CA -0.693 51.391 52.037 0.079 0.000 0.679 186 A CB 1.177 20.216 19.000 0.065 0.000 1.285 186 A HN 0.032 nan 8.150 nan 0.000 0.428 187 N N 1.543 120.297 118.700 0.091 0.000 2.399 187 N HA 0.529 5.268 4.740 -0.001 0.000 0.280 187 N C -2.891 172.669 175.510 0.084 0.000 1.008 187 N CA -0.888 52.212 53.050 0.084 0.000 0.894 187 N CB 2.179 40.720 38.487 0.091 0.000 1.273 187 N HN 0.501 nan 8.380 nan 0.000 0.486 188 P HA 0.396 nan 4.420 nan 0.000 0.276 188 P C -2.692 174.659 177.300 0.084 0.000 1.261 188 P CA -1.300 61.847 63.100 0.077 0.000 0.800 188 P CB -0.256 31.481 31.700 0.062 0.000 1.066 189 P HA 0.091 nan 4.420 nan 0.000 0.266 189 P C -0.162 177.182 177.300 0.074 0.000 1.193 189 P CA 0.643 63.803 63.100 0.099 0.000 0.770 189 P CB 0.112 31.876 31.700 0.107 0.000 0.836 190 N N 1.254 119.996 118.700 0.069 0.000 2.599 190 N HA 0.301 5.040 4.740 -0.001 0.000 0.283 190 N C 0.038 175.579 175.510 0.051 0.000 1.160 190 N CA -0.431 52.648 53.050 0.050 0.000 0.869 190 N CB 1.148 39.657 38.487 0.036 0.000 1.448 190 N HN 0.196 nan 8.380 nan 0.000 0.535 191 A N 2.263 125.109 122.820 0.044 0.000 2.067 191 A HA 0.012 4.332 4.320 -0.001 0.000 0.217 191 A C 1.699 179.301 177.584 0.029 0.000 1.156 191 A CA 1.551 53.612 52.037 0.041 0.000 0.683 191 A CB -0.430 18.589 19.000 0.031 0.000 0.808 191 A HN 0.664 nan 8.150 nan 0.000 0.455 192 T N 0.666 115.229 114.554 0.016 0.000 2.635 192 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 192 T C 1.755 176.449 174.700 -0.009 0.000 1.040 192 T CA 2.229 64.326 62.100 -0.006 0.000 1.156 192 T CB -0.509 68.354 68.868 -0.009 0.000 0.863 192 T HN 0.741 nan 8.240 nan 0.000 0.430 193 T N -0.752 113.823 114.554 0.036 0.000 3.134 193 T HA 0.657 5.006 4.350 -0.001 0.000 0.260 193 T C 0.377 175.220 174.700 0.239 0.000 1.027 193 T CA -0.205 61.957 62.100 0.104 0.000 0.913 193 T CB 0.071 68.999 68.868 0.100 0.000 1.046 193 T HN 0.353 nan 8.240 nan 0.000 0.553 194 A N 2.155 125.080 122.820 0.175 0.000 2.409 194 A HA 0.434 4.753 4.320 -0.001 0.000 0.267 194 A C -0.211 177.594 177.584 0.368 0.000 1.127 194 A CA -0.331 51.835 52.037 0.215 0.000 0.795 194 A CB -0.133 18.946 19.000 0.130 0.000 1.061 194 A HN 0.571 nan 8.150 nan 0.000 0.502 195 H N 4.098 123.343 119.070 0.292 0.000 2.581 195 H HA 0.411 4.967 4.556 -0.001 0.000 0.308 195 H C -0.197 175.232 175.328 0.168 0.000 1.040 195 H CA -1.339 54.882 56.048 0.288 0.000 1.231 195 H CB 0.931 30.825 29.762 0.220 0.000 1.396 195 H HN 0.528 nan 8.280 nan 0.000 0.467 196 M N 4.327 124.210 119.600 0.472 0.000 2.637 196 M HA 0.200 4.679 4.480 -0.001 0.000 0.286 196 M C 1.299 177.708 176.300 0.183 0.000 1.246 196 M CA 0.425 55.858 55.300 0.220 0.000 0.978 196 M CB -0.629 32.026 32.600 0.092 0.000 1.417 196 M HN 0.895 nan 8.290 nan 0.000 0.487 197 G N 1.946 110.924 108.800 0.295 0.000 2.536 197 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.280 197 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.280 197 G C 0.350 175.375 174.900 0.207 0.000 1.152 197 G CA 0.135 45.343 45.100 0.181 0.000 0.970 197 G HN 0.509 nan 8.290 nan 0.000 0.549 198 Q N 0.452 120.313 119.800 0.102 0.000 2.280 198 Q HA 0.389 4.728 4.340 -0.001 0.000 0.202 198 Q C 1.164 177.198 176.000 0.057 0.000 0.903 198 Q CA -0.206 55.645 55.803 0.081 0.000 0.948 198 Q CB 0.227 29.003 28.738 0.062 0.000 1.058 198 Q HN 0.527 nan 8.270 nan 0.000 0.493 199 M N 1.470 121.101 119.600 0.051 0.000 2.239 199 M HA 0.044 4.523 4.480 -0.001 0.000 0.348 199 M C -0.042 176.272 176.300 0.023 0.000 1.239 199 M CA 0.772 56.085 55.300 0.022 0.000 1.114 199 M CB 0.592 33.188 32.600 -0.008 0.000 1.641 199 M HN 0.016 nan 8.290 nan 0.000 0.453 200 Q N 1.732 121.540 119.800 0.013 0.000 2.333 200 Q HA 0.437 4.776 4.340 -0.001 0.000 0.267 200 Q C 0.683 176.685 176.000 0.003 0.000 1.012 200 Q CA 0.231 56.041 55.803 0.011 0.000 0.824 200 Q CB 2.009 30.755 28.738 0.014 0.000 1.290 200 Q HN 1.007 nan 8.270 nan 0.000 0.449 201 G N 3.434 112.234 108.800 0.001 0.000 2.698 201 G HA2 -0.502 3.458 3.960 -0.001 0.000 0.337 201 G HA3 -0.502 3.458 3.960 -0.001 0.000 0.337 201 G C 1.020 175.918 174.900 -0.005 0.000 1.196 201 G CA 1.267 46.366 45.100 -0.003 0.000 0.965 201 G HN 0.650 nan 8.290 nan 0.000 0.550 202 E N 1.211 121.409 120.200 -0.003 0.000 2.007 202 E HA 0.141 4.490 4.350 -0.001 0.000 0.194 202 E C 2.939 179.535 176.600 -0.006 0.000 0.999 202 E CA 2.993 59.391 56.400 -0.002 0.000 0.811 202 E CB -0.998 28.703 29.700 0.001 0.000 0.762 202 E HN 1.259 nan 8.360 nan 0.000 0.450 203 A N 1.386 124.201 122.820 -0.008 0.000 1.908 203 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 203 A C 2.347 179.903 177.584 -0.047 0.000 1.181 203 A CA 1.925 53.951 52.037 -0.018 0.000 0.627 203 A CB -0.819 18.174 19.000 -0.011 0.000 0.818 203 A HN 0.290 nan 8.150 nan 0.000 0.445 204 R N 0.012 120.490 120.500 -0.037 0.000 2.103 204 R HA -0.200 4.140 4.340 -0.001 0.000 0.242 204 R C 1.125 177.404 176.300 -0.036 0.000 1.142 204 R CA 2.218 58.294 56.100 -0.041 0.000 0.960 204 R CB -0.661 29.634 30.300 -0.009 0.000 0.858 204 R HN 0.500 nan 8.270 nan 0.000 0.439 205 D N 0.108 120.496 120.400 -0.020 0.000 2.183 205 D HA -0.120 4.519 4.640 -0.001 0.000 0.203 205 D C 1.777 178.073 176.300 -0.005 0.000 0.969 205 D CA 0.859 54.854 54.000 -0.009 0.000 0.842 205 D CB -0.069 40.728 40.800 -0.004 0.000 0.957 205 D HN 0.329 nan 8.370 nan 0.000 0.484 206 K N 0.859 121.253 120.400 -0.010 0.000 2.062 206 K HA -0.018 4.302 4.320 -0.001 0.000 0.205 206 K C 2.007 178.611 176.600 0.006 0.000 1.051 206 K CA 0.990 57.282 56.287 0.007 0.000 0.941 206 K CB 0.058 32.567 32.500 0.016 0.000 0.719 206 K HN -0.032 nan 8.250 nan 0.000 0.440 207 A N 1.274 124.042 122.820 -0.087 0.000 1.902 207 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 207 A C 2.319 179.859 177.584 -0.074 0.000 1.181 207 A CA 1.845 53.720 52.037 -0.270 0.000 0.623 207 A CB -0.761 17.809 19.000 -0.716 0.000 0.818 207 A HN 0.483 nan 8.150 nan 0.000 0.443 208 A N -0.497 122.303 122.820 -0.033 0.000 2.019 208 A HA 0.233 4.553 4.320 -0.001 0.000 0.219 208 A C 2.314 179.935 177.584 0.062 0.000 1.164 208 A CA 1.794 53.851 52.037 0.033 0.000 0.644 208 A CB -0.657 18.362 19.000 0.032 0.000 0.805 208 A HN 1.007 nan 8.150 nan 0.000 0.449 209 A N 0.233 123.087 122.820 0.056 0.000 2.072 209 A HA 0.042 4.361 4.320 -0.001 0.000 0.216 209 A C 1.675 179.312 177.584 0.089 0.000 1.156 209 A CA 1.236 53.311 52.037 0.063 0.000 0.701 209 A CB -0.254 18.773 19.000 0.046 0.000 0.816 209 A HN 0.737 nan 8.150 nan 0.000 0.458 210 E N -0.781 119.495 120.200 0.126 0.000 2.526 210 E HA 0.285 4.634 4.350 -0.001 0.000 0.208 210 E C 0.735 177.466 176.600 0.218 0.000 0.997 210 E CA 0.021 56.513 56.400 0.153 0.000 0.961 210 E CB 0.013 29.800 29.700 0.144 0.000 1.030 210 E HN 0.267 nan 8.360 nan 0.000 0.483 211 G N 1.373 110.322 108.800 0.249 0.000 2.364 211 G HA2 0.421 4.380 3.960 -0.001 0.000 0.267 211 G HA3 0.421 4.380 3.960 -0.001 0.000 0.267 211 G C -0.024 175.023 174.900 0.244 0.000 1.233 211 G CA -0.114 45.162 45.100 0.293 0.000 0.885 211 G HN 0.324 nan 8.290 nan 0.000 0.490 212 A N 3.987 126.995 122.820 0.313 0.000 2.440 212 A HA 0.504 4.824 4.320 -0.001 0.000 0.251 212 A C 0.875 178.645 177.584 0.310 0.000 1.089 212 A CA -0.565 51.675 52.037 0.340 0.000 0.779 212 A CB 0.383 19.689 19.000 0.511 0.000 1.022 212 A HN 0.663 nan 8.150 nan 0.000 0.492 213 R N 1.522 122.160 120.500 0.231 0.000 2.698 213 R HA 0.070 4.409 4.340 -0.001 0.000 0.266 213 R C 1.305 177.779 176.300 0.290 0.000 1.026 213 R CA 0.839 57.055 56.100 0.193 0.000 1.102 213 R CB -0.202 30.186 30.300 0.146 0.000 0.978 213 R HN 0.881 nan 8.270 nan 0.000 0.436 214 T N -2.469 112.244 114.554 0.265 0.000 3.129 214 T HA 0.030 4.380 4.350 -0.001 0.000 0.251 214 T C 1.731 176.675 174.700 0.408 0.000 1.117 214 T CA -0.025 62.308 62.100 0.388 0.000 1.034 214 T CB 0.033 69.016 68.868 0.192 0.000 0.968 214 T HN 0.215 nan 8.240 nan 0.000 0.526 215 V N 2.198 122.335 119.914 0.371 0.000 2.287 215 V HA 0.031 4.151 4.120 -0.001 0.000 0.248 215 V C -1.288 174.981 176.094 0.291 0.000 1.053 215 V CA 1.222 63.770 62.300 0.414 0.000 1.027 215 V CB -1.249 30.770 31.823 0.327 0.000 0.646 215 V HN 0.546 nan 8.190 nan 0.000 0.447 216 P HA 0.350 nan 4.420 nan 0.000 0.293 216 P C -2.837 174.454 177.300 -0.016 0.000 1.291 216 P CA -2.460 60.676 63.100 0.059 0.000 0.867 216 P CB 1.209 32.906 31.700 -0.006 0.000 1.074 217 P HA 0.185 nan 4.420 nan 0.000 0.269 217 P C -0.225 176.982 177.300 -0.155 0.000 1.209 217 P CA 0.328 63.380 63.100 -0.080 0.000 0.776 217 P CB 1.108 32.770 31.700 -0.064 0.000 0.876 218 R N 0.820 121.224 120.500 -0.159 0.000 2.906 218 R HA 0.211 4.550 4.340 -0.001 0.000 0.258 218 R C 1.298 177.597 176.300 -0.000 0.000 1.156 218 R CA -0.729 55.212 56.100 -0.264 0.000 0.996 218 R CB 0.182 29.930 30.300 -0.921 0.000 1.259 218 R HN 0.192 nan 8.270 nan 0.000 0.462 219 E N 0.771 121.003 120.200 0.054 0.000 2.171 219 E HA -0.237 4.113 4.350 -0.001 0.000 0.197 219 E C 1.508 178.309 176.600 0.334 0.000 0.997 219 E CA 2.100 58.618 56.400 0.196 0.000 0.810 219 E CB -0.335 29.508 29.700 0.238 0.000 0.738 219 E HN 0.598 nan 8.360 nan 0.000 0.467 220 H N -2.640 116.524 119.070 0.157 0.000 2.547 220 H HA 0.292 4.847 4.556 -0.001 0.000 0.272 220 H C 1.262 176.694 175.328 0.174 0.000 0.989 220 H CA 0.077 56.282 56.048 0.262 0.000 1.214 220 H CB 0.349 30.198 29.762 0.145 0.000 1.389 220 H HN 0.179 nan 8.280 nan 0.000 0.577 221 G N -0.117 108.656 108.800 -0.044 0.000 2.893 221 G HA2 0.103 4.062 3.960 -0.001 0.000 0.222 221 G HA3 0.103 4.062 3.960 -0.001 0.000 0.222 221 G C 0.670 175.313 174.900 -0.428 0.000 1.345 221 G CA 0.208 45.219 45.100 -0.149 0.000 1.129 221 G HN 1.359 nan 8.290 nan 0.000 0.560 222 G N 0.416 108.877 108.800 -0.566 0.000 2.520 222 G HA2 0.005 3.965 3.960 -0.001 0.000 0.248 222 G HA3 0.005 3.965 3.960 -0.001 0.000 0.248 222 G C 0.149 174.979 174.900 -0.116 0.000 1.161 222 G CA 0.914 45.789 45.100 -0.374 0.000 0.946 222 G HN 2.129 nan 8.290 nan 0.000 0.565 223 N N 1.233 119.909 118.700 -0.039 0.000 3.050 223 N HA 0.349 5.088 4.740 -0.001 0.000 0.289 223 N C 1.290 176.763 175.510 -0.061 0.000 1.209 223 N CA 0.636 53.639 53.050 -0.079 0.000 1.154 223 N CB -0.741 37.712 38.487 -0.058 0.000 1.444 223 N HN 0.626 nan 8.380 nan 0.000 0.529 224 C N 0.031 119.280 119.300 -0.085 0.000 2.485 224 C HA 0.083 4.542 4.460 -0.001 0.000 0.278 224 C C 0.451 175.401 174.990 -0.067 0.000 1.356 224 C CA -0.241 58.731 59.018 -0.076 0.000 1.747 224 C CB -0.655 27.031 27.740 -0.089 0.000 2.001 224 C HN 0.643 nan 8.230 nan 0.000 0.501 225 D N 0.515 120.877 120.400 -0.063 0.000 2.708 225 D HA -0.159 4.480 4.640 -0.001 0.000 0.236 225 D C -0.338 175.929 176.300 -0.055 0.000 1.146 225 D CA 0.730 54.732 54.000 0.002 0.000 0.662 225 D CB -1.210 39.625 40.800 0.058 0.000 1.059 225 D HN 0.508 nan 8.370 nan 0.000 0.428 226 I N 1.054 121.544 120.570 -0.134 0.000 2.308 226 I HA 0.014 4.183 4.170 -0.001 0.000 0.293 226 I C 1.993 177.881 176.117 -0.381 0.000 1.078 226 I CA -0.393 60.784 61.300 -0.206 0.000 1.292 226 I CB 0.885 38.775 38.000 -0.185 0.000 1.423 226 I HN -0.005 nan 8.210 nan 0.000 0.493 227 K N 4.211 124.306 120.400 -0.508 0.000 2.211 227 K HA -0.180 4.139 4.320 -0.001 0.000 0.204 227 K C 0.515 176.712 176.600 -0.670 0.000 1.047 227 K CA 1.509 57.188 56.287 -1.013 0.000 0.935 227 K CB 0.042 32.190 32.500 -0.587 0.000 0.728 227 K HN 0.523 nan 8.250 nan 0.000 0.452 228 D N 0.871 121.069 120.400 -0.337 0.000 2.355 228 D HA -0.039 4.600 4.640 -0.001 0.000 0.218 228 D C 0.337 176.576 176.300 -0.102 0.000 1.004 228 D CA 0.272 54.187 54.000 -0.142 0.000 0.880 228 D CB 0.178 40.972 40.800 -0.010 0.000 0.911 228 D HN 0.140 nan 8.370 nan 0.000 0.528 229 L N 2.006 122.992 121.223 -0.394 0.000 2.480 229 L HA 0.119 4.458 4.340 -0.001 0.000 0.243 229 L C 0.191 176.861 176.870 -0.333 0.000 1.315 229 L CA -0.323 54.119 54.840 -0.664 0.000 1.231 229 L CB -1.063 40.416 42.059 -0.966 0.000 1.444 229 L HN -0.215 nan 8.230 nan 0.000 0.409 230 S N 1.924 117.497 115.700 -0.212 0.000 2.739 230 S HA 0.670 5.139 4.470 -0.001 0.000 0.306 230 S C 0.010 174.512 174.600 -0.164 0.000 1.115 230 S CA -1.024 57.084 58.200 -0.153 0.000 0.985 230 S CB 0.961 64.071 63.200 -0.150 0.000 1.133 230 S HN 0.627 nan 8.310 nan 0.000 0.541 231 R N 0.061 120.450 120.500 -0.184 0.000 2.486 231 R HA 0.422 4.761 4.340 -0.001 0.000 0.303 231 R C 1.018 177.226 176.300 -0.155 0.000 0.958 231 R CA 0.490 56.477 56.100 -0.187 0.000 1.077 231 R CB -1.068 29.097 30.300 -0.226 0.000 0.921 231 R HN 1.490 nan 8.270 nan 0.000 0.406 232 G N 1.749 110.465 108.800 -0.140 0.000 2.229 232 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.189 232 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.189 232 G C -0.048 174.791 174.900 -0.101 0.000 1.000 232 G CA -0.046 44.983 45.100 -0.118 0.000 0.663 232 G HN 0.631 nan 8.290 nan 0.000 0.493 233 S N -0.090 115.548 115.700 -0.104 0.000 2.632 233 S HA 0.664 5.133 4.470 -0.001 0.000 0.267 233 S C 0.361 174.895 174.600 -0.110 0.000 1.276 233 S CA -0.206 57.954 58.200 -0.067 0.000 0.998 233 S CB 1.512 64.671 63.200 -0.068 0.000 0.953 233 S HN 0.598 nan 8.310 nan 0.000 0.547 234 R N 1.255 121.700 120.500 -0.092 0.000 2.409 234 R HA 0.621 4.960 4.340 -0.001 0.000 0.313 234 R C -1.553 174.564 176.300 -0.305 0.000 0.953 234 R CA -0.392 55.566 56.100 -0.238 0.000 0.849 234 R CB 1.140 31.294 30.300 -0.244 0.000 1.171 234 R HN 0.448 nan 8.270 nan 0.000 0.458 235 V N 5.739 125.371 119.914 -0.470 0.000 2.667 235 V HA 0.607 4.727 4.120 -0.001 0.000 0.308 235 V C -1.467 174.155 176.094 -0.786 0.000 1.048 235 V CA -0.623 61.368 62.300 -0.514 0.000 0.928 235 V CB 1.549 32.982 31.823 -0.651 0.000 1.004 235 V HN 0.705 nan 8.190 nan 0.000 0.444 236 F N 6.403 126.111 119.950 -0.403 0.000 2.382 236 F HA 0.574 5.100 4.527 -0.001 0.000 0.361 236 F C -0.331 175.290 175.800 -0.299 0.000 1.109 236 F CA -0.475 57.366 58.000 -0.265 0.000 1.031 236 F CB 1.155 40.044 39.000 -0.183 0.000 1.234 236 F HN 0.309 nan 8.300 nan 0.000 0.445 237 F N 4.575 124.575 119.950 0.083 0.000 2.421 237 F HA 0.479 5.005 4.527 -0.001 0.000 0.337 237 F C -1.978 173.825 175.800 0.006 0.000 1.105 237 F CA -2.536 55.487 58.000 0.039 0.000 1.049 237 F CB 1.381 40.383 39.000 0.003 0.000 1.139 237 F HN 0.224 nan 8.300 nan 0.000 0.479 238 P HA 0.070 nan 4.420 nan 0.000 0.271 238 P C -0.842 176.266 177.300 -0.321 0.000 1.216 238 P CA 0.015 63.046 63.100 -0.115 0.000 0.771 238 P CB 1.297 32.897 31.700 -0.167 0.000 0.864 239 V N 4.461 124.146 119.914 -0.382 0.000 2.435 239 V HA 0.202 4.321 4.120 -0.001 0.000 0.290 239 V C 0.469 176.298 176.094 -0.442 0.000 1.030 239 V CA -0.007 62.127 62.300 -0.277 0.000 0.881 239 V CB 0.885 32.665 31.823 -0.071 0.000 0.983 239 V HN 0.513 nan 8.190 nan 0.000 0.445 240 Y N 3.446 123.766 120.300 0.035 0.000 2.535 240 Y HA 0.361 4.910 4.550 -0.001 0.000 0.264 240 Y C 0.740 176.639 175.900 -0.002 0.000 1.087 240 Y CA 0.055 58.157 58.100 0.003 0.000 1.285 240 Y CB 0.929 39.367 38.460 -0.037 0.000 1.200 240 Y HN 0.504 nan 8.280 nan 0.000 0.514 241 V N -2.932 117.068 119.914 0.143 0.000 3.074 241 V HA 0.460 4.579 4.120 -0.001 0.000 0.314 241 V C -0.588 175.559 176.094 0.088 0.000 1.117 241 V CA -1.331 61.028 62.300 0.098 0.000 1.014 241 V CB 1.867 33.742 31.823 0.087 0.000 1.057 241 V HN -0.103 nan 8.190 nan 0.000 0.438 242 D N 1.351 121.811 120.400 0.100 0.000 2.455 242 D HA 0.369 5.008 4.640 -0.001 0.000 0.241 242 D C 1.312 177.712 176.300 0.168 0.000 1.138 242 D CA 1.843 55.923 54.000 0.133 0.000 0.877 242 D CB 1.246 42.135 40.800 0.148 0.000 1.187 242 D HN 1.521 nan 8.370 nan 0.000 0.451 243 G N 2.010 110.928 108.800 0.196 0.000 2.212 243 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.266 243 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.266 243 G C 0.989 175.865 174.900 -0.040 0.000 0.978 243 G CA 0.855 46.026 45.100 0.118 0.000 0.632 243 G HN 1.316 nan 8.290 nan 0.000 0.537 244 A N -1.162 121.667 122.820 0.016 0.000 1.344 244 A HA 0.353 4.672 4.320 -0.001 0.000 0.222 244 A C 2.188 179.775 177.584 0.006 0.000 0.391 244 A CA 2.442 54.488 52.037 0.016 0.000 1.096 244 A CB -1.693 17.316 19.000 0.015 0.000 1.468 244 A HN 2.872 nan 8.150 nan 0.000 0.722 245 G N -1.654 107.104 108.800 -0.069 0.000 2.546 245 G HA2 0.200 4.159 3.960 -0.001 0.000 0.285 245 G HA3 0.200 4.159 3.960 -0.001 0.000 0.285 245 G C -0.298 174.627 174.900 0.041 0.000 1.105 245 G CA 0.646 45.714 45.100 -0.053 0.000 1.189 245 G HN 2.168 nan 8.290 nan 0.000 0.534 246 L N 1.379 122.602 121.223 -0.001 0.000 2.290 246 L HA 0.790 5.130 4.340 -0.001 0.000 0.284 246 L C 0.332 177.247 176.870 0.074 0.000 1.078 246 L CA -0.009 54.831 54.840 -0.000 0.000 0.815 246 L CB 1.416 43.456 42.059 -0.032 0.000 1.162 246 L HN 0.287 nan 8.230 nan 0.000 0.435 247 S N 3.405 119.197 115.700 0.153 0.000 2.600 247 S HA 0.843 5.313 4.470 -0.001 0.000 0.300 247 S C -1.236 173.405 174.600 0.068 0.000 1.087 247 S CA -0.615 57.678 58.200 0.154 0.000 0.965 247 S CB 2.168 65.514 63.200 0.243 0.000 1.089 247 S HN 0.617 nan 8.310 nan 0.000 0.496 248 V N 0.806 120.726 119.914 0.010 0.000 2.932 248 V HA 0.907 5.026 4.120 -0.001 0.000 0.307 248 V C -0.165 175.901 176.094 -0.047 0.000 1.147 248 V CA 0.408 62.693 62.300 -0.026 0.000 0.951 248 V CB 1.534 33.346 31.823 -0.017 0.000 1.031 248 V HN 1.136 nan 8.190 nan 0.000 0.426 249 G N 3.431 112.185 108.800 -0.076 0.000 2.500 249 G HA2 0.479 4.438 3.960 -0.001 0.000 0.299 249 G HA3 0.479 4.438 3.960 -0.001 0.000 0.299 249 G C -0.424 174.414 174.900 -0.103 0.000 1.242 249 G CA 0.528 45.599 45.100 -0.047 0.000 0.859 249 G HN 1.415 nan 8.290 nan 0.000 0.481 250 D N -0.652 119.744 120.400 -0.007 0.000 2.699 250 D HA -0.148 4.492 4.640 -0.001 0.000 0.239 250 D C 0.307 176.402 176.300 -0.342 0.000 1.136 250 D CA 0.580 54.538 54.000 -0.070 0.000 0.668 250 D CB -1.431 39.270 40.800 -0.165 0.000 1.060 250 D HN 0.502 nan 8.370 nan 0.000 0.429 251 L N 0.955 122.039 121.223 -0.232 0.000 2.426 251 L HA 0.302 4.641 4.340 -0.001 0.000 0.271 251 L C 0.975 177.686 176.870 -0.266 0.000 1.169 251 L CA 0.091 54.725 54.840 -0.343 0.000 0.836 251 L CB 0.684 42.589 42.059 -0.256 0.000 1.112 251 L HN 0.235 nan 8.230 nan 0.000 0.465 252 H N 1.644 120.384 119.070 -0.551 0.000 2.538 252 H HA 0.129 4.684 4.556 -0.001 0.000 0.353 252 H C -0.050 174.989 175.328 -0.483 0.000 1.109 252 H CA -0.715 54.987 56.048 -0.577 0.000 1.192 252 H CB 2.277 31.486 29.762 -0.923 0.000 1.555 252 H HN 0.550 nan 8.280 nan 0.000 0.518 253 F N 1.182 120.935 119.950 -0.328 0.000 2.335 253 F HA 0.080 4.606 4.527 -0.001 0.000 0.296 253 F C 0.695 176.370 175.800 -0.209 0.000 1.091 253 F CA 0.688 58.450 58.000 -0.398 0.000 1.399 253 F CB 0.672 39.309 39.000 -0.606 0.000 1.067 253 F HN 0.363 nan 8.300 nan 0.000 0.520 254 S N -0.971 114.744 115.700 0.025 0.000 2.611 254 S HA 0.453 4.922 4.470 -0.001 0.000 0.268 254 S C -1.686 172.934 174.600 0.033 0.000 1.156 254 S CA -0.610 57.644 58.200 0.090 0.000 0.817 254 S CB 1.469 64.820 63.200 0.253 0.000 1.122 254 S HN 0.235 nan 8.310 nan 0.000 0.466 255 Q N 0.248 120.073 119.800 0.041 0.000 2.594 255 Q HA 0.497 4.836 4.340 -0.001 0.000 0.278 255 Q C -0.929 175.013 176.000 -0.098 0.000 0.961 255 Q CA -0.621 55.148 55.803 -0.056 0.000 0.844 255 Q CB 1.236 30.014 28.738 0.065 0.000 1.475 255 Q HN 0.954 nan 8.270 nan 0.000 0.389 256 G N 1.287 110.021 108.800 -0.110 0.000 2.477 256 G HA2 0.327 4.286 3.960 -0.001 0.000 0.304 256 G HA3 0.327 4.286 3.960 -0.001 0.000 0.304 256 G C -0.642 174.210 174.900 -0.080 0.000 1.175 256 G CA -0.299 44.749 45.100 -0.087 0.000 0.907 256 G HN 0.580 nan 8.290 nan 0.000 0.509 257 D N -0.432 119.923 120.400 -0.075 0.000 2.458 257 D HA 0.384 5.023 4.640 -0.001 0.000 0.243 257 D C 1.389 177.659 176.300 -0.050 0.000 1.146 257 D CA 1.739 55.671 54.000 -0.114 0.000 0.877 257 D CB 1.151 41.849 40.800 -0.171 0.000 1.176 257 D HN 0.814 nan 8.370 nan 0.000 0.461 258 G N 2.739 111.460 108.800 -0.133 0.000 2.258 258 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.233 258 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.233 258 G C 0.496 175.325 174.900 -0.119 0.000 1.006 258 G CA 0.298 45.310 45.100 -0.147 0.000 0.620 258 G HN 0.702 nan 8.290 nan 0.000 0.511 259 E N 0.254 120.410 120.200 -0.073 0.000 2.199 259 E HA -0.299 4.051 4.350 -0.001 0.000 0.208 259 E C 1.708 178.299 176.600 -0.014 0.000 1.310 259 E CA 0.674 57.042 56.400 -0.052 0.000 0.709 259 E CB -1.359 28.324 29.700 -0.028 0.000 1.127 259 E HN 1.330 nan 8.360 nan 0.000 0.354 260 I N -2.581 117.988 120.570 -0.002 0.000 2.335 260 I HA -0.247 3.922 4.170 -0.001 0.000 0.251 260 I C 2.062 178.319 176.117 0.234 0.000 1.129 260 I CA 1.815 63.177 61.300 0.104 0.000 1.402 260 I CB -0.752 37.367 38.000 0.198 0.000 1.069 260 I HN 0.249 nan 8.210 nan 0.000 0.424 261 T N -2.474 112.099 114.554 0.033 0.000 3.113 261 T HA -0.093 4.257 4.350 -0.001 0.000 0.263 261 T C 1.282 176.066 174.700 0.141 0.000 1.143 261 T CA 0.695 62.729 62.100 -0.109 0.000 1.090 261 T CB -0.414 68.318 68.868 -0.226 0.000 0.922 261 T HN 0.520 nan 8.240 nan 0.000 0.521 262 F N -0.043 119.907 119.950 0.001 0.000 2.583 262 F HA -0.332 4.194 4.527 -0.001 0.000 0.659 262 F C 1.076 176.837 175.800 -0.065 0.000 0.489 262 F CA 0.961 58.999 58.000 0.064 0.000 0.707 262 F CB -1.604 37.566 39.000 0.282 0.000 1.607 262 F HN 0.421 nan 8.300 nan 0.000 0.260 263 C N 3.647 122.792 119.300 -0.257 0.000 2.756 263 C HA 0.544 5.003 4.460 -0.001 0.000 0.504 263 C C 1.012 175.865 174.990 -0.228 0.000 1.028 263 C CA 1.049 59.851 59.018 -0.360 0.000 1.167 263 C CB -2.214 25.066 27.740 -0.766 0.000 1.444 263 C HN 1.565 nan 8.230 nan 0.000 0.577 264 G N 3.264 111.820 108.800 -0.405 0.000 2.782 264 G HA2 0.402 4.362 3.960 -0.001 0.000 0.228 264 G HA3 0.402 4.362 3.960 -0.001 0.000 0.228 264 G C 0.124 174.820 174.900 -0.340 0.000 1.372 264 G CA -0.196 44.590 45.100 -0.522 0.000 0.862 264 G HN 2.843 nan 8.290 nan 0.000 0.547 265 A N -2.013 120.584 122.820 -0.372 0.000 4.772 265 A HA 0.071 4.391 4.320 -0.001 0.000 0.553 265 A C 0.263 177.552 177.584 -0.493 0.000 1.107 265 A CA 0.909 52.610 52.037 -0.560 0.000 0.419 265 A CB -1.174 17.074 19.000 -1.254 0.000 3.151 265 A HN 2.141 nan 8.150 nan 0.000 0.491 266 I N 1.466 121.752 120.570 -0.473 0.000 2.282 266 I HA 0.207 4.376 4.170 -0.001 0.000 0.290 266 I C 0.440 176.356 176.117 -0.335 0.000 1.090 266 I CA -0.221 60.860 61.300 -0.365 0.000 1.231 266 I CB 0.651 38.494 38.000 -0.262 0.000 1.434 266 I HN 0.491 nan 8.210 nan 0.000 0.487 267 E N 8.142 128.017 120.200 -0.543 0.000 2.373 267 E HA 0.449 4.798 4.350 -0.001 0.000 0.267 267 E C -0.309 176.093 176.600 -0.329 0.000 1.032 267 E CA 0.016 56.076 56.400 -0.566 0.000 0.889 267 E CB 1.629 30.667 29.700 -1.105 0.000 0.984 267 E HN 0.602 nan 8.360 nan 0.000 0.425 268 M N -0.996 118.542 119.600 -0.102 0.000 2.603 268 M HA 0.682 5.162 4.480 -0.001 0.000 0.275 268 M C -1.319 174.994 176.300 0.020 0.000 1.226 268 M CA -1.034 54.254 55.300 -0.021 0.000 0.870 268 M CB 1.819 34.471 32.600 0.087 0.000 1.716 268 M HN 0.281 nan 8.290 nan 0.000 0.482 269 A N 0.642 123.464 122.820 0.003 0.000 2.286 269 A HA 0.996 5.315 4.320 -0.001 0.000 0.286 269 A C 0.318 177.895 177.584 -0.011 0.000 1.097 269 A CA 0.351 52.401 52.037 0.022 0.000 0.821 269 A CB 0.437 19.448 19.000 0.018 0.000 1.076 269 A HN 1.476 nan 8.150 nan 0.000 0.490 270 G N -0.547 108.244 108.800 -0.014 0.000 2.485 270 G HA2 0.518 4.477 3.960 -0.001 0.000 0.182 270 G HA3 0.518 4.477 3.960 -0.001 0.000 0.182 270 G C -1.238 173.698 174.900 0.060 0.000 1.172 270 G CA 0.042 45.118 45.100 -0.039 0.000 0.996 270 G HN 1.537 nan 8.290 nan 0.000 0.496 271 W N -0.661 120.614 121.300 -0.042 0.000 3.167 271 W HA 0.745 5.405 4.660 -0.001 0.000 0.324 271 W C -1.846 174.647 176.519 -0.043 0.000 1.230 271 W CA -1.242 56.080 57.345 -0.038 0.000 1.184 271 W CB 1.134 30.574 29.460 -0.032 0.000 1.414 271 W HN 0.532 nan 8.180 nan 0.000 0.551 272 V N 1.777 121.838 119.914 0.245 0.000 2.588 272 V HA 0.300 4.420 4.120 -0.001 0.000 0.304 272 V C -0.716 175.553 176.094 0.293 0.000 1.042 272 V CA -0.704 61.674 62.300 0.131 0.000 0.877 272 V CB 1.821 33.642 31.823 -0.003 0.000 0.996 272 V HN 0.702 nan 8.190 nan 0.000 0.425 273 H N 6.293 125.470 119.070 0.179 0.000 2.504 273 H HA 0.788 5.344 4.556 -0.001 0.000 0.322 273 H C -0.445 174.813 175.328 -0.116 0.000 1.055 273 H CA -0.756 55.329 56.048 0.061 0.000 1.231 273 H CB 1.200 31.063 29.762 0.168 0.000 1.417 273 H HN 0.766 nan 8.280 nan 0.000 0.472 274 M N 3.328 122.893 119.600 -0.059 0.000 2.575 274 M HA 0.455 4.934 4.480 -0.001 0.000 0.284 274 M C -1.996 174.069 176.300 -0.392 0.000 1.253 274 M CA -1.144 53.984 55.300 -0.286 0.000 0.861 274 M CB 2.967 35.370 32.600 -0.328 0.000 1.733 274 M HN 0.383 nan 8.290 nan 0.000 0.462 275 K N 1.765 122.010 120.400 -0.258 0.000 2.316 275 K HA 0.789 5.108 4.320 -0.001 0.000 0.251 275 K C -1.528 175.017 176.600 -0.093 0.000 0.934 275 K CA -0.802 55.390 56.287 -0.159 0.000 0.802 275 K CB 2.496 34.937 32.500 -0.100 0.000 1.171 275 K HN 0.795 nan 8.250 nan 0.000 0.426 276 V N -0.194 119.730 119.914 0.017 0.000 2.864 276 V HA 0.869 4.988 4.120 -0.001 0.000 0.314 276 V C -0.741 175.393 176.094 0.066 0.000 1.073 276 V CA -0.336 62.001 62.300 0.062 0.000 0.956 276 V CB 1.409 33.328 31.823 0.159 0.000 1.023 276 V HN 0.994 nan 8.190 nan 0.000 0.435 277 S N 3.057 118.789 115.700 0.052 0.000 2.661 277 S HA 0.808 5.277 4.470 -0.001 0.000 0.268 277 S C -1.440 173.201 174.600 0.068 0.000 1.162 277 S CA -1.006 57.229 58.200 0.058 0.000 0.817 277 S CB 1.378 64.601 63.200 0.039 0.000 1.141 277 S HN 1.005 nan 8.310 nan 0.000 0.477 278 L N 0.515 121.785 121.223 0.078 0.000 2.370 278 L HA 0.656 4.995 4.340 -0.001 0.000 0.266 278 L C -1.172 175.760 176.870 0.104 0.000 1.002 278 L CA -0.899 53.995 54.840 0.091 0.000 0.818 278 L CB 1.931 44.041 42.059 0.084 0.000 1.325 278 L HN 0.656 nan 8.230 nan 0.000 0.418 279 I N 2.807 123.451 120.570 0.123 0.000 2.390 279 I HA 0.242 4.411 4.170 -0.001 0.000 0.283 279 I C -0.403 175.776 176.117 0.104 0.000 1.016 279 I CA -0.946 60.434 61.300 0.133 0.000 1.151 279 I CB 1.334 39.447 38.000 0.188 0.000 1.293 279 I HN 0.390 nan 8.210 nan 0.000 0.458 280 K N 4.725 125.173 120.400 0.079 0.000 2.436 280 K HA 0.145 4.464 4.320 -0.001 0.000 0.282 280 K C 1.037 177.664 176.600 0.045 0.000 1.044 280 K CA 0.205 56.526 56.287 0.056 0.000 1.028 280 K CB 0.355 32.881 32.500 0.044 0.000 0.919 280 K HN 0.945 nan 8.250 nan 0.000 0.474 281 G N 2.829 111.651 108.800 0.036 0.000 2.249 281 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.273 281 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.273 281 G C 1.126 176.045 174.900 0.032 0.000 1.036 281 G CA 0.576 45.689 45.100 0.021 0.000 0.824 281 G HN 0.735 nan 8.290 nan 0.000 0.504 282 G N -0.161 108.684 108.800 0.075 0.000 2.442 282 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.219 282 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.219 282 G C 1.793 176.771 174.900 0.130 0.000 1.141 282 G CA 1.511 46.701 45.100 0.149 0.000 0.763 282 G HN 0.581 nan 8.290 nan 0.000 0.554 283 M N 0.639 120.277 119.600 0.063 0.000 2.086 283 M HA -0.022 4.458 4.480 -0.001 0.000 0.261 283 M C 3.030 179.350 176.300 0.033 0.000 1.067 283 M CA 1.599 56.926 55.300 0.044 0.000 1.116 283 M CB -0.217 32.384 32.600 0.001 0.000 1.348 283 M HN 0.321 nan 8.290 nan 0.000 0.407 284 A N 0.072 122.895 122.820 0.006 0.000 1.930 284 A HA -0.094 4.225 4.320 -0.001 0.000 0.215 284 A C 2.072 179.620 177.584 -0.060 0.000 1.176 284 A CA 1.266 53.293 52.037 -0.018 0.000 0.632 284 A CB -0.395 18.592 19.000 -0.022 0.000 0.819 284 A HN 0.367 nan 8.150 nan 0.000 0.445 285 K N -1.563 118.776 120.400 -0.102 0.000 2.063 285 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 285 K C 0.821 177.174 176.600 -0.412 0.000 1.048 285 K CA 1.858 57.977 56.287 -0.279 0.000 0.928 285 K CB -0.255 32.024 32.500 -0.368 0.000 0.713 285 K HN 0.681 nan 8.250 nan 0.000 0.442 286 Y N -0.598 119.668 120.300 -0.055 0.000 2.584 286 Y HA 0.210 4.760 4.550 -0.001 0.000 0.254 286 Y C 0.810 176.672 175.900 -0.063 0.000 1.177 286 Y CA -0.136 57.918 58.100 -0.076 0.000 1.216 286 Y CB 1.267 39.656 38.460 -0.118 0.000 1.172 286 Y HN 0.131 nan 8.280 nan 0.000 0.529 287 G N 1.735 110.563 108.800 0.047 0.000 2.366 287 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.299 287 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.299 287 G C -0.238 174.687 174.900 0.042 0.000 1.020 287 G CA -0.115 45.004 45.100 0.031 0.000 1.026 287 G HN 0.187 nan 8.290 nan 0.000 0.512 288 I N -0.099 120.503 120.570 0.055 0.000 2.352 288 I HA 0.283 4.453 4.170 -0.001 0.000 0.290 288 I C 1.007 177.160 176.117 0.060 0.000 1.036 288 I CA 0.091 61.421 61.300 0.050 0.000 1.336 288 I CB 1.322 39.353 38.000 0.053 0.000 1.407 288 I HN 0.413 nan 8.210 nan 0.000 0.497 289 K N 5.380 125.820 120.400 0.066 0.000 2.274 289 K HA 0.152 4.471 4.320 -0.001 0.000 0.219 289 K C 0.314 176.993 176.600 0.131 0.000 1.058 289 K CA -0.015 56.331 56.287 0.099 0.000 0.920 289 K CB 0.378 32.925 32.500 0.078 0.000 1.124 289 K HN 0.553 nan 8.250 nan 0.000 0.464 290 N N 1.937 120.696 118.700 0.099 0.000 2.483 290 N HA 0.226 4.965 4.740 -0.001 0.000 0.269 290 N C -2.628 172.938 175.510 0.093 0.000 1.209 290 N CA -1.433 51.682 53.050 0.108 0.000 0.969 290 N CB 0.484 39.012 38.487 0.069 0.000 1.173 290 N HN 0.062 nan 8.380 nan 0.000 0.475 291 P HA 0.102 nan 4.420 nan 0.000 0.270 291 P C -0.556 176.768 177.300 0.040 0.000 1.227 291 P CA 0.050 63.176 63.100 0.045 0.000 0.788 291 P CB 0.378 32.060 31.700 -0.030 0.000 0.926 292 I N -1.357 119.239 120.570 0.042 0.000 2.828 292 I HA 0.816 4.986 4.170 -0.001 0.000 0.302 292 I C -0.968 175.286 176.117 0.229 0.000 1.101 292 I CA -1.297 60.036 61.300 0.055 0.000 1.031 292 I CB 2.242 40.187 38.000 -0.092 0.000 1.231 292 I HN 0.360 nan 8.210 nan 0.000 0.427 293 F N 1.242 121.175 119.950 -0.030 0.000 2.711 293 F HA 0.703 5.230 4.527 -0.001 0.000 0.313 293 F C -1.697 174.092 175.800 -0.018 0.000 1.141 293 F CA -1.078 56.917 58.000 -0.008 0.000 0.941 293 F CB 1.653 40.559 39.000 -0.156 0.000 1.349 293 F HN 0.366 nan 8.300 nan 0.000 0.464 294 K N 3.053 123.518 120.400 0.109 0.000 2.274 294 K HA 0.463 4.783 4.320 -0.001 0.000 0.262 294 K C -2.669 173.994 176.600 0.106 0.000 0.961 294 K CA -1.861 54.412 56.287 -0.023 0.000 0.833 294 K CB 1.804 34.324 32.500 0.033 0.000 1.102 294 K HN 0.372 nan 8.250 nan 0.000 0.436 295 P HA -0.053 nan 4.420 nan 0.000 0.275 295 P C -0.357 176.948 177.300 0.008 0.000 1.270 295 P CA -0.415 62.735 63.100 0.083 0.000 0.791 295 P CB 0.691 32.384 31.700 -0.012 0.000 1.089 296 S N 0.070 115.755 115.700 -0.024 0.000 2.586 296 S HA 0.317 4.786 4.470 -0.001 0.000 0.274 296 S C -1.308 173.253 174.600 -0.065 0.000 1.281 296 S CA -1.520 56.645 58.200 -0.058 0.000 1.035 296 S CB -0.068 63.080 63.200 -0.087 0.000 0.962 296 S HN 0.325 nan 8.310 nan 0.000 0.512 297 P HA 0.123 nan 4.420 nan 0.000 0.241 297 P C -0.330 176.926 177.300 -0.073 0.000 1.191 297 P CA 0.458 63.520 63.100 -0.063 0.000 0.771 297 P CB 0.162 31.829 31.700 -0.056 0.000 0.929 298 M N 1.229 120.776 119.600 -0.089 0.000 2.065 298 M HA 0.253 4.732 4.480 -0.001 0.000 0.332 298 M C -0.141 176.081 176.300 -0.130 0.000 0.988 298 M CA 0.078 55.315 55.300 -0.105 0.000 0.944 298 M CB 1.506 34.042 32.600 -0.107 0.000 1.357 298 M HN -0.111 nan 8.290 nan 0.000 0.388 299 T N 0.636 115.108 114.554 -0.136 0.000 2.883 299 T HA 0.787 5.136 4.350 -0.001 0.000 0.296 299 T C -2.888 171.688 174.700 -0.208 0.000 1.117 299 T CA -1.723 60.279 62.100 -0.162 0.000 1.006 299 T CB 1.540 70.328 68.868 -0.134 0.000 1.191 299 T HN 0.232 nan 8.240 nan 0.000 0.508 300 P HA 0.243 nan 4.420 nan 0.000 0.271 300 P C 0.334 177.326 177.300 -0.514 0.000 1.233 300 P CA -0.440 62.368 63.100 -0.486 0.000 0.764 300 P CB 0.261 31.601 31.700 -0.599 0.000 0.825 301 N N 2.636 121.077 118.700 -0.432 0.000 2.535 301 N HA -0.110 4.629 4.740 -0.001 0.000 0.203 301 N C -0.439 174.983 175.510 -0.146 0.000 1.301 301 N CA -0.014 52.902 53.050 -0.223 0.000 0.859 301 N CB -1.022 37.398 38.487 -0.113 0.000 1.055 301 N HN 0.448 nan 8.380 nan 0.000 0.457 302 Y N 0.164 120.441 120.300 -0.040 0.000 2.717 302 Y HA -0.004 4.545 4.550 -0.001 0.000 0.330 302 Y C 1.337 177.091 175.900 -0.244 0.000 1.217 302 Y CA -0.362 57.649 58.100 -0.148 0.000 1.506 302 Y CB 0.603 38.949 38.460 -0.190 0.000 1.268 302 Y HN 0.010 nan 8.280 nan 0.000 0.561 303 K N 0.189 120.504 120.400 -0.142 0.000 2.567 303 K HA 0.083 4.402 4.320 -0.001 0.000 0.218 303 K C -0.674 175.801 176.600 -0.208 0.000 1.440 303 K CA 0.022 56.233 56.287 -0.127 0.000 0.995 303 K CB 0.655 33.181 32.500 0.043 0.000 1.186 303 K HN 0.513 nan 8.250 nan 0.000 0.593 304 D N 1.579 121.833 120.400 -0.243 0.000 2.688 304 D HA 0.017 4.656 4.640 -0.001 0.000 0.228 304 D C -0.632 175.560 176.300 -0.182 0.000 1.116 304 D CA 0.135 54.047 54.000 -0.146 0.000 1.023 304 D CB -0.452 40.297 40.800 -0.084 0.000 1.100 304 D HN 0.144 nan 8.370 nan 0.000 0.487 305 Y N 0.265 120.583 120.300 0.030 0.000 2.336 305 Y HA 0.181 4.731 4.550 -0.001 0.000 0.331 305 Y C 0.584 176.417 175.900 -0.113 0.000 1.211 305 Y CA -0.795 57.311 58.100 0.011 0.000 1.346 305 Y CB 0.794 39.290 38.460 0.060 0.000 1.271 305 Y HN 0.081 nan 8.280 nan 0.000 0.538 306 L N 4.577 125.840 121.223 0.068 0.000 2.305 306 L HA 0.523 4.863 4.340 -0.001 0.000 0.284 306 L C -1.033 175.672 176.870 -0.276 0.000 1.013 306 L CA -0.592 54.135 54.840 -0.188 0.000 0.819 306 L CB 0.567 42.481 42.059 -0.242 0.000 1.227 306 L HN 0.455 nan 8.230 nan 0.000 0.417 307 I N 5.342 125.600 120.570 -0.519 0.000 2.378 307 I HA 0.369 4.538 4.170 -0.001 0.000 0.291 307 I C -0.801 174.969 176.117 -0.579 0.000 0.992 307 I CA -0.364 60.638 61.300 -0.498 0.000 1.154 307 I CB 1.118 38.659 38.000 -0.765 0.000 1.315 307 I HN 0.402 nan 8.210 nan 0.000 0.448 308 F N 3.860 123.745 119.950 -0.110 0.000 2.470 308 F HA 0.530 5.057 4.527 -0.001 0.000 0.329 308 F C 0.413 176.210 175.800 -0.006 0.000 1.072 308 F CA -0.587 57.377 58.000 -0.061 0.000 0.989 308 F CB 1.261 40.237 39.000 -0.040 0.000 1.193 308 F HN 0.375 nan 8.300 nan 0.000 0.481 309 E N 0.004 120.303 120.200 0.165 0.000 2.312 309 E HA 0.745 5.095 4.350 -0.001 0.000 0.267 309 E C -0.682 175.992 176.600 0.123 0.000 0.894 309 E CA -1.136 55.334 56.400 0.117 0.000 0.773 309 E CB 2.594 32.323 29.700 0.049 0.000 1.241 309 E HN 0.786 nan 8.360 nan 0.000 0.432 310 G N 0.985 109.855 108.800 0.117 0.000 2.704 310 G HA2 0.637 4.596 3.960 -0.001 0.000 0.293 310 G HA3 0.637 4.596 3.960 -0.001 0.000 0.293 310 G C -1.049 173.901 174.900 0.084 0.000 1.421 310 G CA -0.723 44.434 45.100 0.095 0.000 0.870 310 G HN 0.518 nan 8.290 nan 0.000 0.492 311 I N -2.196 118.413 120.570 0.064 0.000 3.002 311 I HA 0.635 4.805 4.170 -0.001 0.000 0.310 311 I C 0.288 176.434 176.117 0.049 0.000 1.087 311 I CA -1.083 60.249 61.300 0.054 0.000 1.017 311 I CB 2.359 40.388 38.000 0.049 0.000 1.226 311 I HN 0.262 nan 8.210 nan 0.000 0.443 312 S N 2.106 117.834 115.700 0.047 0.000 3.305 312 S HA 0.225 4.694 4.470 -0.001 0.000 0.248 312 S C -0.037 174.627 174.600 0.106 0.000 1.288 312 S CA -0.258 57.972 58.200 0.050 0.000 1.249 312 S CB -1.175 62.060 63.200 0.059 0.000 1.116 312 S HN 0.357 nan 8.310 nan 0.000 0.465 313 V N 2.814 122.780 119.914 0.087 0.000 2.407 313 V HA 0.261 4.380 4.120 -0.001 0.000 0.291 313 V C 0.022 176.167 176.094 0.085 0.000 1.018 313 V CA -1.265 61.109 62.300 0.124 0.000 0.842 313 V CB 1.749 33.625 31.823 0.088 0.000 0.996 313 V HN 0.514 nan 8.190 nan 0.000 0.426 314 D N 2.926 123.400 120.400 0.123 0.000 2.414 314 D HA 0.152 4.791 4.640 -0.001 0.000 0.259 314 D C 0.875 177.206 176.300 0.052 0.000 1.269 314 D CA -0.430 53.603 54.000 0.055 0.000 1.028 314 D CB 0.864 41.708 40.800 0.073 0.000 1.093 314 D HN 0.413 nan 8.370 nan 0.000 0.545 315 E N -1.211 119.012 120.200 0.038 0.000 2.265 315 E HA -0.102 4.247 4.350 -0.001 0.000 0.196 315 E C 1.320 177.940 176.600 0.033 0.000 0.996 315 E CA 0.963 57.387 56.400 0.041 0.000 0.832 315 E CB -0.007 29.729 29.700 0.060 0.000 0.756 315 E HN 0.273 nan 8.360 nan 0.000 0.491 316 K N -0.982 119.440 120.400 0.037 0.000 2.426 316 K HA 0.162 4.481 4.320 -0.001 0.000 0.193 316 K C 1.088 177.709 176.600 0.034 0.000 1.028 316 K CA 0.766 57.069 56.287 0.028 0.000 1.047 316 K CB 0.823 33.338 32.500 0.026 0.000 0.821 316 K HN 0.259 nan 8.250 nan 0.000 0.513 317 G N 1.902 110.732 108.800 0.049 0.000 2.141 317 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.231 317 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.231 317 G C -0.176 174.757 174.900 0.055 0.000 0.984 317 G CA -0.205 44.924 45.100 0.048 0.000 0.660 317 G HN 0.082 nan 8.290 nan 0.000 0.525 318 K N 0.175 120.619 120.400 0.073 0.000 2.185 318 K HA 0.523 4.842 4.320 -0.001 0.000 0.271 318 K C 0.252 176.905 176.600 0.088 0.000 1.013 318 K CA -0.671 55.643 56.287 0.045 0.000 0.943 318 K CB 1.357 33.859 32.500 0.005 0.000 0.998 318 K HN 0.353 nan 8.250 nan 0.000 0.468 319 Q N 2.765 122.575 119.800 0.016 0.000 2.296 319 Q HA 0.146 4.485 4.340 -0.001 0.000 0.257 319 Q C -0.679 175.321 176.000 -0.001 0.000 0.942 319 Q CA 0.135 55.975 55.803 0.062 0.000 0.939 319 Q CB 0.476 29.241 28.738 0.044 0.000 1.198 319 Q HN 0.479 nan 8.270 nan 0.000 0.429 320 H N 2.290 121.404 119.070 0.073 0.000 2.748 320 H HA 0.273 4.828 4.556 -0.001 0.000 0.315 320 H C -1.285 174.136 175.328 0.155 0.000 1.429 320 H CA -0.653 55.454 56.048 0.098 0.000 1.444 320 H CB 1.127 30.933 29.762 0.073 0.000 1.827 320 H HN 0.651 nan 8.280 nan 0.000 0.754 321 Y N 0.908 121.304 120.300 0.160 0.000 2.338 321 Y HA 0.189 4.739 4.550 -0.001 0.000 0.328 321 Y C 0.024 175.974 175.900 0.084 0.000 0.965 321 Y CA -0.789 57.366 58.100 0.091 0.000 1.208 321 Y CB 0.023 38.517 38.460 0.056 0.000 1.132 321 Y HN 0.605 nan 8.280 nan 0.000 0.469 322 L N 5.225 126.167 121.223 -0.469 0.000 3.854 322 L HA -0.280 4.059 4.340 -0.001 0.000 0.460 322 L C -0.609 176.153 176.870 -0.180 0.000 1.228 322 L CA 0.963 55.555 54.840 -0.414 0.000 0.760 322 L CB -0.539 41.106 42.059 -0.691 0.000 1.597 322 L HN 0.715 nan 8.230 nan 0.000 0.852 323 D N -0.082 120.282 120.400 -0.060 0.000 2.473 323 D HA 0.301 4.940 4.640 -0.001 0.000 0.226 323 D C 1.091 177.387 176.300 -0.008 0.000 1.089 323 D CA -0.297 53.695 54.000 -0.013 0.000 0.883 323 D CB 1.472 42.279 40.800 0.012 0.000 1.029 323 D HN 0.018 nan 8.370 nan 0.000 0.517 324 V N 3.251 123.163 119.914 -0.004 0.000 2.407 324 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 324 V C 2.417 178.563 176.094 0.086 0.000 1.055 324 V CA 1.763 64.076 62.300 0.021 0.000 1.049 324 V CB -0.649 31.162 31.823 -0.020 0.000 0.662 324 V HN 0.548 nan 8.190 nan 0.000 0.455 325 T N 0.299 114.906 114.554 0.088 0.000 2.652 325 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 325 T C 1.956 176.777 174.700 0.201 0.000 1.039 325 T CA 1.853 64.072 62.100 0.197 0.000 1.153 325 T CB -0.350 68.615 68.868 0.161 0.000 0.863 325 T HN 0.310 nan 8.240 nan 0.000 0.428 326 V N 1.610 121.536 119.914 0.020 0.000 2.427 326 V HA -0.132 3.987 4.120 -0.001 0.000 0.248 326 V C 2.882 178.983 176.094 0.013 0.000 1.051 326 V CA 1.503 63.755 62.300 -0.079 0.000 1.048 326 V CB -1.252 30.391 31.823 -0.300 0.000 0.666 326 V HN 0.542 nan 8.190 nan 0.000 0.456 327 A N -0.716 122.142 122.820 0.063 0.000 1.883 327 A HA -0.293 4.026 4.320 -0.001 0.000 0.217 327 A C 2.189 179.892 177.584 0.200 0.000 1.186 327 A CA 2.192 54.294 52.037 0.107 0.000 0.624 327 A CB -0.845 18.214 19.000 0.098 0.000 0.822 327 A HN 0.578 nan 8.150 nan 0.000 0.444 328 Y N 0.316 120.691 120.300 0.125 0.000 2.224 328 Y HA -0.187 4.362 4.550 -0.001 0.000 0.289 328 Y C 2.519 178.583 175.900 0.273 0.000 1.146 328 Y CA 1.840 60.051 58.100 0.185 0.000 1.182 328 Y CB -0.458 38.097 38.460 0.159 0.000 0.983 328 Y HN 0.349 nan 8.280 nan 0.000 0.524 329 R N -0.352 120.309 120.500 0.269 0.000 2.083 329 R HA -0.252 4.087 4.340 -0.001 0.000 0.237 329 R C 2.200 178.441 176.300 -0.098 0.000 1.137 329 R CA 2.039 58.105 56.100 -0.056 0.000 0.951 329 R CB -0.188 29.895 30.300 -0.362 0.000 0.851 329 R HN 0.268 nan 8.270 nan 0.000 0.434 330 Q N -0.141 119.636 119.800 -0.038 0.000 2.084 330 Q HA -0.073 4.266 4.340 -0.001 0.000 0.202 330 Q C 1.927 177.917 176.000 -0.016 0.000 0.978 330 Q CA 2.061 57.848 55.803 -0.028 0.000 0.844 330 Q CB -0.308 28.438 28.738 0.013 0.000 0.898 330 Q HN 0.469 nan 8.270 nan 0.000 0.426 331 A N -0.594 122.235 122.820 0.016 0.000 1.883 331 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 331 A C 2.370 179.902 177.584 -0.088 0.000 1.186 331 A CA 1.630 53.689 52.037 0.037 0.000 0.624 331 A CB -1.100 17.976 19.000 0.127 0.000 0.822 331 A HN 0.540 nan 8.150 nan 0.000 0.444 332 C N -0.787 118.388 119.300 -0.208 0.000 2.432 332 C HA -0.052 4.407 4.460 -0.001 0.000 0.277 332 C C 2.632 177.496 174.990 -0.210 0.000 1.249 332 C CA 0.968 59.841 59.018 -0.242 0.000 1.725 332 C CB -1.596 26.000 27.740 -0.239 0.000 2.028 332 C HN 0.624 nan 8.230 nan 0.000 0.477 333 L N 1.226 122.331 121.223 -0.197 0.000 2.042 333 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 333 L C 2.419 179.212 176.870 -0.128 0.000 1.076 333 L CA 1.366 56.087 54.840 -0.199 0.000 0.749 333 L CB -0.754 41.163 42.059 -0.237 0.000 0.893 333 L HN 0.425 nan 8.230 nan 0.000 0.432 334 N N 0.280 118.926 118.700 -0.089 0.000 2.120 334 N HA -0.168 4.571 4.740 -0.001 0.000 0.188 334 N C 1.881 177.263 175.510 -0.214 0.000 1.024 334 N CA 1.618 54.658 53.050 -0.018 0.000 0.852 334 N CB -0.312 38.254 38.487 0.131 0.000 1.003 334 N HN 0.332 nan 8.380 nan 0.000 0.424 335 A N 1.136 123.596 122.820 -0.600 0.000 1.902 335 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 335 A C 2.375 179.718 177.584 -0.401 0.000 1.181 335 A CA 0.882 52.235 52.037 -1.140 0.000 0.623 335 A CB -0.627 17.786 19.000 -0.978 0.000 0.818 335 A HN 0.208 nan 8.150 nan 0.000 0.443 336 I N -0.505 119.948 120.570 -0.194 0.000 2.142 336 I HA -0.223 3.947 4.170 -0.001 0.000 0.240 336 I C 2.509 178.664 176.117 0.063 0.000 1.078 336 I CA 1.308 62.593 61.300 -0.024 0.000 1.343 336 I CB -0.360 37.636 38.000 -0.007 0.000 1.046 336 I HN 0.260 nan 8.210 nan 0.000 0.405 337 E N 0.212 120.439 120.200 0.045 0.000 2.114 337 E HA -0.299 4.050 4.350 -0.001 0.000 0.199 337 E C 1.981 178.679 176.600 0.163 0.000 1.008 337 E CA 1.695 58.152 56.400 0.095 0.000 0.810 337 E CB -0.622 29.127 29.700 0.081 0.000 0.739 337 E HN 0.568 nan 8.360 nan 0.000 0.456 338 Y N 0.854 121.200 120.300 0.077 0.000 2.145 338 Y HA -0.167 4.383 4.550 -0.001 0.000 0.286 338 Y C 2.363 178.444 175.900 0.302 0.000 1.145 338 Y CA 1.434 59.659 58.100 0.208 0.000 1.148 338 Y CB -0.259 38.388 38.460 0.312 0.000 0.981 338 Y HN -0.043 nan 8.280 nan 0.000 0.507 339 L N 0.037 121.511 121.223 0.419 0.000 2.083 339 L HA -0.260 4.079 4.340 -0.001 0.000 0.209 339 L C 2.321 179.469 176.870 0.462 0.000 1.083 339 L CA 1.619 56.728 54.840 0.450 0.000 0.752 339 L CB -0.469 41.768 42.059 0.297 0.000 0.899 339 L HN 0.152 nan 8.230 nan 0.000 0.433 340 K N -0.176 120.403 120.400 0.299 0.000 2.152 340 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 340 K C 1.875 178.551 176.600 0.127 0.000 1.048 340 K CA 0.976 57.399 56.287 0.226 0.000 0.933 340 K CB 0.030 32.627 32.500 0.160 0.000 0.721 340 K HN 0.102 nan 8.250 nan 0.000 0.447 341 K N -0.220 120.208 120.400 0.046 0.000 2.442 341 K HA -0.066 4.253 4.320 -0.001 0.000 0.198 341 K C 1.165 177.586 176.600 -0.299 0.000 1.042 341 K CA 1.027 57.212 56.287 -0.169 0.000 0.958 341 K CB 0.031 32.329 32.500 -0.336 0.000 0.766 341 K HN 0.187 nan 8.250 nan 0.000 0.474 342 F N -0.466 119.478 119.950 -0.011 0.000 2.695 342 F HA 0.183 4.710 4.527 -0.001 0.000 0.303 342 F C 1.445 177.166 175.800 -0.132 0.000 1.091 342 F CA 0.420 58.406 58.000 -0.023 0.000 1.300 342 F CB 0.837 39.923 39.000 0.144 0.000 1.071 342 F HN 0.192 nan 8.300 nan 0.000 0.578 343 G N -0.974 107.849 108.800 0.038 0.000 2.211 343 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.201 343 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.201 343 G C -0.012 174.864 174.900 -0.040 0.000 0.997 343 G CA -0.734 44.331 45.100 -0.059 0.000 0.652 343 G HN 0.239 nan 8.290 nan 0.000 0.500 344 Y N 2.629 123.044 120.300 0.192 0.000 2.497 344 Y HA 0.404 4.953 4.550 -0.001 0.000 0.334 344 Y C 1.588 177.593 175.900 0.175 0.000 1.199 344 Y CA 0.430 58.651 58.100 0.202 0.000 1.425 344 Y CB 0.857 39.470 38.460 0.256 0.000 1.291 344 Y HN 0.369 nan 8.280 nan 0.000 0.562 345 S N 1.282 117.186 115.700 0.340 0.000 2.596 345 S HA 0.157 4.626 4.470 -0.001 0.000 0.260 345 S C 1.434 176.227 174.600 0.321 0.000 1.336 345 S CA -0.377 57.993 58.200 0.283 0.000 0.993 345 S CB 1.055 64.409 63.200 0.257 0.000 0.923 345 S HN 0.924 nan 8.310 nan 0.000 0.567 346 G N 0.160 109.167 108.800 0.345 0.000 2.448 346 G HA2 0.134 4.093 3.960 -0.001 0.000 0.218 346 G HA3 0.134 4.093 3.960 -0.001 0.000 0.218 346 G C 1.476 176.550 174.900 0.291 0.000 1.135 346 G CA 0.588 45.939 45.100 0.419 0.000 0.784 346 G HN 1.070 nan 8.290 nan 0.000 0.543 347 A N 0.439 123.459 122.820 0.335 0.000 1.897 347 A HA 0.008 4.327 4.320 -0.001 0.000 0.215 347 A C 2.286 180.057 177.584 0.312 0.000 1.181 347 A CA 1.679 53.892 52.037 0.292 0.000 0.620 347 A CB -0.348 18.914 19.000 0.437 0.000 0.821 347 A HN 0.405 nan 8.150 nan 0.000 0.443 348 Q N -0.499 119.465 119.800 0.273 0.000 2.096 348 Q HA -0.136 4.203 4.340 -0.001 0.000 0.204 348 Q C 2.417 178.516 176.000 0.165 0.000 0.982 348 Q CA 1.515 57.465 55.803 0.245 0.000 0.850 348 Q CB -0.387 28.555 28.738 0.340 0.000 0.901 348 Q HN 0.685 nan 8.270 nan 0.000 0.422 349 A N 0.177 123.087 122.820 0.151 0.000 1.898 349 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 349 A C 1.920 179.560 177.584 0.093 0.000 1.181 349 A CA 1.323 53.413 52.037 0.087 0.000 0.620 349 A CB -0.812 18.263 19.000 0.125 0.000 0.819 349 A HN 0.491 nan 8.150 nan 0.000 0.442 350 Y N 0.877 121.090 120.300 -0.145 0.000 2.200 350 Y HA -0.120 4.430 4.550 -0.001 0.000 0.290 350 Y C 2.858 178.697 175.900 -0.102 0.000 1.137 350 Y CA 1.129 59.043 58.100 -0.310 0.000 1.163 350 Y CB -0.924 36.961 38.460 -0.958 0.000 0.988 350 Y HN 0.331 nan 8.280 nan 0.000 0.518 351 S N -0.283 115.485 115.700 0.114 0.000 2.356 351 S HA -0.171 4.298 4.470 -0.001 0.000 0.223 351 S C 2.126 176.839 174.600 0.189 0.000 1.032 351 S CA 1.317 59.646 58.200 0.216 0.000 1.005 351 S CB -0.777 62.623 63.200 0.333 0.000 0.867 351 S HN 0.403 nan 8.310 nan 0.000 0.449 352 L N 1.892 123.232 121.223 0.194 0.000 2.013 352 L HA -0.048 4.291 4.340 -0.001 0.000 0.212 352 L C 2.157 179.048 176.870 0.034 0.000 1.073 352 L CA 1.800 56.728 54.840 0.147 0.000 0.753 352 L CB -0.780 41.323 42.059 0.072 0.000 0.890 352 L HN 0.418 nan 8.230 nan 0.000 0.432 353 L N -1.511 119.731 121.223 0.032 0.000 2.275 353 L HA -0.068 4.271 4.340 -0.001 0.000 0.215 353 L C 2.306 179.166 176.870 -0.017 0.000 1.119 353 L CA 0.925 55.770 54.840 0.008 0.000 0.790 353 L CB -1.127 40.951 42.059 0.032 0.000 0.919 353 L HN 0.447 nan 8.230 nan 0.000 0.443 354 G N -0.662 108.119 108.800 -0.032 0.000 2.511 354 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.217 354 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.217 354 G C 1.558 176.385 174.900 -0.123 0.000 1.133 354 G CA 1.142 46.196 45.100 -0.077 0.000 0.792 354 G HN 0.452 nan 8.290 nan 0.000 0.539 355 T N -2.154 112.324 114.554 -0.127 0.000 3.138 355 T HA 0.547 4.896 4.350 -0.001 0.000 0.245 355 T C 1.446 175.991 174.700 -0.257 0.000 0.982 355 T CA 0.621 62.586 62.100 -0.226 0.000 1.134 355 T CB -0.098 68.552 68.868 -0.363 0.000 1.032 355 T HN 0.323 nan 8.240 nan 0.000 0.442 356 A N 3.723 126.325 122.820 -0.363 0.000 2.425 356 A HA 0.501 4.820 4.320 -0.001 0.000 0.242 356 A C -2.059 175.270 177.584 -0.425 0.000 1.077 356 A CA -1.301 50.251 52.037 -0.809 0.000 0.781 356 A CB -0.262 18.267 19.000 -0.785 0.000 1.020 356 A HN 0.388 nan 8.150 nan 0.000 0.494 357 P HA 0.165 nan 4.420 nan 0.000 0.226 357 P C 0.088 177.383 177.300 -0.009 0.000 1.783 357 P CA -0.034 62.989 63.100 -0.129 0.000 0.980 357 P CB -0.853 30.823 31.700 -0.040 0.000 1.967 358 V N -0.829 119.073 119.914 -0.021 0.000 3.051 358 V HA 0.268 4.387 4.120 -0.001 0.000 0.306 358 V C 0.095 176.196 176.094 0.013 0.000 1.083 358 V CA -0.250 62.097 62.300 0.078 0.000 1.104 358 V CB 0.516 32.390 31.823 0.085 0.000 1.027 358 V HN 0.119 nan 8.190 nan 0.000 0.483 359 Q N 2.088 121.878 119.800 -0.016 0.000 2.309 359 Q HA 0.670 5.010 4.340 -0.001 0.000 0.264 359 Q C -0.053 175.893 176.000 -0.090 0.000 1.008 359 Q CA 0.060 55.717 55.803 -0.243 0.000 0.853 359 Q CB 1.968 30.299 28.738 -0.679 0.000 1.314 359 Q HN 1.166 nan 8.270 nan 0.000 0.448 360 G N 2.043 110.735 108.800 -0.180 0.000 2.644 360 G HA2 0.489 4.449 3.960 -0.001 0.000 0.300 360 G HA3 0.489 4.449 3.960 -0.001 0.000 0.300 360 G C -0.886 173.820 174.900 -0.323 0.000 1.395 360 G CA -0.292 44.767 45.100 -0.069 0.000 0.964 360 G HN 0.474 nan 8.290 nan 0.000 0.511 361 H N 2.236 121.200 119.070 -0.175 0.000 2.492 361 H HA 0.299 4.855 4.556 -0.001 0.000 0.345 361 H C -0.175 175.100 175.328 -0.088 0.000 1.136 361 H CA -0.443 55.506 56.048 -0.166 0.000 1.202 361 H CB 2.821 32.542 29.762 -0.067 0.000 1.524 361 H HN 0.293 nan 8.280 nan 0.000 0.506 362 I N 2.624 123.175 120.570 -0.032 0.000 2.206 362 I HA -0.010 4.159 4.170 -0.001 0.000 0.292 362 I C 1.134 177.275 176.117 0.040 0.000 1.156 362 I CA 0.059 61.343 61.300 -0.026 0.000 1.356 362 I CB 0.294 38.241 38.000 -0.088 0.000 1.494 362 I HN 0.489 nan 8.210 nan 0.000 0.601 363 S N 2.960 118.716 115.700 0.093 0.000 2.368 363 S HA 0.017 4.486 4.470 -0.001 0.000 0.224 363 S C 1.053 175.682 174.600 0.048 0.000 1.029 363 S CA 0.914 59.171 58.200 0.096 0.000 0.988 363 S CB 0.095 63.362 63.200 0.113 0.000 0.838 363 S HN 0.746 nan 8.310 nan 0.000 0.462 364 G N -0.409 108.410 108.800 0.032 0.000 2.662 364 G HA2 0.549 4.509 3.960 -0.001 0.000 0.302 364 G HA3 0.549 4.509 3.960 -0.001 0.000 0.302 364 G C -1.166 173.729 174.900 -0.008 0.000 1.389 364 G CA -0.275 44.831 45.100 0.010 0.000 0.998 364 G HN 0.112 nan 8.290 nan 0.000 0.502 365 V N 2.787 122.687 119.914 -0.024 0.000 3.047 365 V HA 0.228 4.347 4.120 -0.001 0.000 0.374 365 V C 0.682 176.740 176.094 -0.061 0.000 1.399 365 V CA 0.613 62.884 62.300 -0.049 0.000 1.251 365 V CB 0.549 32.342 31.823 -0.050 0.000 1.228 365 V HN 1.101 nan 8.190 nan 0.000 0.589 366 V N -4.112 115.775 119.914 -0.044 0.000 3.332 366 V HA 0.455 4.574 4.120 -0.001 0.000 0.263 366 V C 0.554 176.637 176.094 -0.019 0.000 1.562 366 V CA 0.297 62.578 62.300 -0.032 0.000 1.040 366 V CB 0.329 32.145 31.823 -0.013 0.000 0.857 366 V HN 0.359 nan 8.190 nan 0.000 0.428 367 D N 4.382 124.772 120.400 -0.015 0.000 2.671 367 D HA 0.212 4.851 4.640 -0.001 0.000 0.228 367 D C 0.804 177.110 176.300 0.011 0.000 1.102 367 D CA 0.504 54.506 54.000 0.003 0.000 1.044 367 D CB 0.642 41.446 40.800 0.006 0.000 1.113 367 D HN 0.635 nan 8.370 nan 0.000 0.480 368 V N 0.504 120.434 119.914 0.027 0.000 2.726 368 V HA -0.031 4.088 4.120 -0.001 0.000 0.304 368 V C -1.019 175.130 176.094 0.093 0.000 1.115 368 V CA -0.697 61.650 62.300 0.079 0.000 1.264 368 V CB 0.248 32.188 31.823 0.195 0.000 0.867 368 V HN 0.200 nan 8.190 nan 0.000 0.498 369 P HA 0.167 nan 4.420 nan 0.000 0.257 369 P C -0.069 177.246 177.300 0.024 0.000 1.241 369 P CA 0.059 63.245 63.100 0.144 0.000 0.816 369 P CB 0.317 32.138 31.700 0.202 0.000 1.150 370 N N 1.028 119.738 118.700 0.018 0.000 2.426 370 N HA 0.382 5.121 4.740 -0.001 0.000 0.275 370 N C -0.047 175.451 175.510 -0.020 0.000 1.019 370 N CA -0.258 52.797 53.050 0.008 0.000 0.941 370 N CB 1.549 40.055 38.487 0.032 0.000 1.123 370 N HN 0.041 nan 8.380 nan 0.000 0.486 371 A N 1.155 123.956 122.820 -0.032 0.000 2.332 371 A HA 0.334 4.653 4.320 -0.001 0.000 0.258 371 A C 0.001 177.594 177.584 0.015 0.000 1.087 371 A CA -0.401 51.622 52.037 -0.023 0.000 0.802 371 A CB 0.433 19.414 19.000 -0.031 0.000 1.042 371 A HN 0.726 nan 8.150 nan 0.000 0.489 372 C N 1.945 121.261 119.300 0.026 0.000 2.301 372 C HA 0.744 5.204 4.460 -0.001 0.000 0.323 372 C C 0.383 175.422 174.990 0.082 0.000 1.265 372 C CA 0.058 59.108 59.018 0.052 0.000 1.503 372 C CB -0.689 27.077 27.740 0.043 0.000 2.195 372 C HN 1.099 nan 8.230 nan 0.000 0.477 373 A N 4.662 127.556 122.820 0.123 0.000 2.337 373 A HA 0.895 5.215 4.320 -0.001 0.000 0.329 373 A C 0.092 177.825 177.584 0.249 0.000 1.146 373 A CA -0.249 51.900 52.037 0.188 0.000 0.800 373 A CB 1.058 20.207 19.000 0.249 0.000 1.220 373 A HN 0.996 nan 8.150 nan 0.000 0.472 374 T N 0.286 115.033 114.554 0.322 0.000 2.887 374 T HA 0.659 5.009 4.350 -0.001 0.000 0.288 374 T C -0.691 174.346 174.700 0.562 0.000 1.021 374 T CA -0.766 61.566 62.100 0.386 0.000 1.000 374 T CB 1.425 70.521 68.868 0.379 0.000 1.034 374 T HN 0.676 nan 8.240 nan 0.000 0.467 375 L N 2.967 124.503 121.223 0.522 0.000 2.349 375 L HA 0.557 4.897 4.340 -0.001 0.000 0.278 375 L C -1.991 175.225 176.870 0.577 0.000 0.996 375 L CA -0.592 54.559 54.840 0.518 0.000 0.825 375 L CB 1.097 43.309 42.059 0.255 0.000 1.243 375 L HN 0.846 nan 8.230 nan 0.000 0.412 376 W N 6.371 127.731 121.300 0.100 0.000 2.329 376 W HA 0.477 5.137 4.660 -0.001 0.000 0.312 376 W C -0.313 176.319 176.519 0.189 0.000 1.054 376 W CA -0.904 56.449 57.345 0.014 0.000 1.245 376 W CB 1.053 30.239 29.460 -0.456 0.000 1.255 376 W HN 0.265 nan 8.180 nan 0.000 0.436 377 L N 7.363 128.898 121.223 0.520 0.000 2.265 377 L HA 0.417 4.757 4.340 -0.001 0.000 0.289 377 L C -1.912 175.235 176.870 0.461 0.000 1.033 377 L CA -1.984 53.115 54.840 0.432 0.000 0.814 377 L CB 1.892 44.184 42.059 0.388 0.000 1.203 377 L HN 0.047 nan 8.230 nan 0.000 0.423 378 P HA 0.088 nan 4.420 nan 0.000 0.282 378 P C 0.577 177.852 177.300 -0.042 0.000 1.274 378 P CA -0.310 62.755 63.100 -0.058 0.000 0.770 378 P CB 0.936 32.537 31.700 -0.165 0.000 0.867 379 T N -0.108 114.429 114.554 -0.028 0.000 3.072 379 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 379 T C 1.142 175.849 174.700 0.012 0.000 1.127 379 T CA 0.835 62.983 62.100 0.081 0.000 1.107 379 T CB -0.562 68.302 68.868 -0.007 0.000 0.910 379 T HN 0.209 nan 8.240 nan 0.000 0.513 380 E N 1.519 121.607 120.200 -0.185 0.000 2.338 380 E HA 0.050 4.399 4.350 -0.001 0.000 0.197 380 E C 1.960 178.375 176.600 -0.308 0.000 1.007 380 E CA 0.899 57.157 56.400 -0.237 0.000 0.849 380 E CB -0.602 28.921 29.700 -0.295 0.000 0.774 380 E HN 0.890 nan 8.360 nan 0.000 0.506 381 I N -2.337 117.970 120.570 -0.439 0.000 3.111 381 I HA 0.056 4.226 4.170 -0.001 0.000 0.272 381 I C -0.078 175.764 176.117 -0.458 0.000 1.268 381 I CA 0.198 61.225 61.300 -0.454 0.000 1.467 381 I CB 0.024 37.691 38.000 -0.556 0.000 1.087 381 I HN -0.219 nan 8.210 nan 0.000 0.467 382 F N 2.810 122.644 119.950 -0.193 0.000 2.399 382 F HA 0.252 4.778 4.527 -0.001 0.000 0.334 382 F C 0.853 176.530 175.800 -0.206 0.000 1.097 382 F CA -1.072 56.752 58.000 -0.292 0.000 1.076 382 F CB 0.778 39.343 39.000 -0.724 0.000 1.162 382 F HN 0.038 nan 8.300 nan 0.000 0.495 383 D N 0.971 121.456 120.400 0.141 0.000 2.352 383 D HA 0.112 4.751 4.640 -0.001 0.000 0.236 383 D C -0.601 175.888 176.300 0.314 0.000 1.148 383 D CA 0.078 54.193 54.000 0.192 0.000 0.844 383 D CB -0.834 40.080 40.800 0.189 0.000 0.933 383 D HN 0.259 nan 8.370 nan 0.000 0.507 384 F N -2.751 117.289 119.950 0.150 0.000 2.668 384 F HA 0.453 4.979 4.527 -0.001 0.000 0.309 384 F C -0.959 174.876 175.800 0.058 0.000 1.117 384 F CA -1.770 56.286 58.000 0.094 0.000 0.951 384 F CB 0.950 40.003 39.000 0.087 0.000 1.323 384 F HN -0.320 nan 8.300 nan 0.000 0.451 385 D N 2.258 122.753 120.400 0.158 0.000 2.343 385 D HA 0.239 4.879 4.640 -0.001 0.000 0.255 385 D C 0.638 176.926 176.300 -0.019 0.000 1.187 385 D CA -0.136 53.883 54.000 0.030 0.000 0.875 385 D CB 1.001 41.857 40.800 0.093 0.000 1.136 385 D HN 0.686 nan 8.370 nan 0.000 0.469 386 I N 0.289 120.693 120.570 -0.276 0.000 3.928 386 I HA 0.278 4.447 4.170 -0.001 0.000 0.335 386 I C 0.282 176.389 176.117 -0.016 0.000 1.325 386 I CA -0.726 60.276 61.300 -0.496 0.000 1.107 386 I CB -0.130 37.273 38.000 -0.995 0.000 1.014 386 I HN -0.005 nan 8.210 nan 0.000 0.400 387 N N 3.606 122.342 118.700 0.060 0.000 2.479 387 N HA 0.230 4.970 4.740 -0.001 0.000 0.257 387 N C -2.258 173.398 175.510 0.244 0.000 1.232 387 N CA -0.857 52.271 53.050 0.131 0.000 0.920 387 N CB 0.195 38.715 38.487 0.054 0.000 1.105 387 N HN 0.085 nan 8.380 nan 0.000 0.444 388 P HA 0.116 nan 4.420 nan 0.000 0.271 388 P C -0.175 177.200 177.300 0.125 0.000 1.216 388 P CA -0.085 63.145 63.100 0.215 0.000 0.771 388 P CB 0.568 32.379 31.700 0.185 0.000 0.864 389 T N -1.703 112.913 114.554 0.103 0.000 2.888 389 T HA 0.631 4.980 4.350 -0.001 0.000 0.288 389 T C 1.091 175.816 174.700 0.041 0.000 1.063 389 T CA -0.344 61.795 62.100 0.066 0.000 1.010 389 T CB 1.394 70.303 68.868 0.068 0.000 1.214 389 T HN 0.145 nan 8.240 nan 0.000 0.533 390 A N 0.177 123.014 122.820 0.028 0.000 1.978 390 A HA -0.011 4.308 4.320 -0.001 0.000 0.220 390 A C 1.944 179.533 177.584 0.008 0.000 1.170 390 A CA 1.689 53.736 52.037 0.016 0.000 0.636 390 A CB -1.070 17.937 19.000 0.013 0.000 0.810 390 A HN 0.875 nan 8.150 nan 0.000 0.448 391 E N -1.090 119.115 120.200 0.009 0.000 2.427 391 E HA 0.341 4.690 4.350 -0.001 0.000 0.196 391 E C 1.109 177.696 176.600 -0.023 0.000 1.028 391 E CA 0.780 57.178 56.400 -0.004 0.000 0.864 391 E CB -0.155 29.546 29.700 0.001 0.000 0.813 391 E HN 0.810 nan 8.360 nan 0.000 0.514 392 G N 1.135 109.922 108.800 -0.022 0.000 2.828 392 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.463 392 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.463 392 G C -2.415 172.420 174.900 -0.110 0.000 1.394 392 G CA -0.532 44.529 45.100 -0.066 0.000 0.862 392 G HN 0.096 nan 8.290 nan 0.000 0.540 393 P HA 0.361 nan 4.420 nan 0.000 0.279 393 P C -0.770 176.334 177.300 -0.326 0.000 1.252 393 P CA -0.315 62.514 63.100 -0.452 0.000 0.811 393 P CB 1.053 32.103 31.700 -1.084 0.000 1.035 394 Q N 0.923 120.585 119.800 -0.229 0.000 2.271 394 Q HA 0.221 4.560 4.340 -0.001 0.000 0.258 394 Q C -0.317 175.576 176.000 -0.180 0.000 0.936 394 Q CA -0.786 54.928 55.803 -0.148 0.000 0.909 394 Q CB 1.702 30.411 28.738 -0.048 0.000 1.253 394 Q HN 0.250 nan 8.270 nan 0.000 0.440 395 K N 2.768 123.064 120.400 -0.173 0.000 2.166 395 K HA 0.051 4.370 4.320 -0.001 0.000 0.273 395 K C 0.490 176.998 176.600 -0.155 0.000 1.095 395 K CA 0.200 56.395 56.287 -0.153 0.000 0.985 395 K CB -0.256 32.168 32.500 -0.126 0.000 1.172 395 K HN 0.507 nan 8.250 nan 0.000 0.401 396 I N 3.255 123.700 120.570 -0.208 0.000 2.867 396 I HA 0.046 4.215 4.170 -0.001 0.000 0.265 396 I C 0.168 176.075 176.117 -0.348 0.000 1.162 396 I CA 0.209 61.307 61.300 -0.337 0.000 1.471 396 I CB 0.342 37.940 38.000 -0.670 0.000 1.123 396 I HN 0.494 nan 8.210 nan 0.000 0.440 397 I N 2.081 122.439 120.570 -0.352 0.000 2.308 397 I HA 0.114 4.283 4.170 -0.001 0.000 0.293 397 I C 0.027 176.036 176.117 -0.179 0.000 1.078 397 I CA 0.107 61.220 61.300 -0.312 0.000 1.292 397 I CB -0.458 37.233 38.000 -0.514 0.000 1.423 397 I HN 0.156 nan 8.210 nan 0.000 0.493 398 T N 2.934 117.413 114.554 -0.126 0.000 2.801 398 T HA 0.625 4.974 4.350 -0.001 0.000 0.306 398 T C 0.783 175.456 174.700 -0.045 0.000 1.020 398 T CA -0.296 61.757 62.100 -0.079 0.000 0.948 398 T CB 1.265 70.090 68.868 -0.073 0.000 0.962 398 T HN 0.982 nan 8.240 nan 0.000 0.465 399 G N 3.008 111.792 108.800 -0.028 0.000 2.574 399 G HA2 0.171 4.130 3.960 -0.001 0.000 0.295 399 G HA3 0.171 4.130 3.960 -0.001 0.000 0.295 399 G C 0.674 175.579 174.900 0.007 0.000 1.300 399 G CA 0.358 45.456 45.100 -0.004 0.000 0.944 399 G HN 2.219 nan 8.290 nan 0.000 0.551 400 G N -2.196 106.612 108.800 0.013 0.000 2.527 400 G HA2 0.140 4.099 3.960 -0.001 0.000 0.268 400 G HA3 0.140 4.099 3.960 -0.001 0.000 0.268 400 G C 0.886 175.807 174.900 0.035 0.000 1.175 400 G CA 2.046 47.156 45.100 0.017 0.000 0.962 400 G HN 2.494 nan 8.290 nan 0.000 0.560 401 V N -0.079 119.859 119.914 0.039 0.000 2.788 401 V HA 0.505 4.624 4.120 -0.001 0.000 0.307 401 V C 0.505 176.656 176.094 0.096 0.000 1.069 401 V CA 0.987 63.326 62.300 0.066 0.000 1.173 401 V CB 1.260 33.117 31.823 0.057 0.000 0.925 401 V HN 1.021 nan 8.190 nan 0.000 0.492 402 D N 1.703 122.168 120.400 0.109 0.000 2.652 402 D HA 0.496 5.136 4.640 -0.001 0.000 0.285 402 D C -1.023 175.312 176.300 0.059 0.000 1.173 402 D CA -0.810 53.256 54.000 0.110 0.000 0.981 402 D CB 1.975 42.834 40.800 0.099 0.000 1.440 402 D HN 0.446 nan 8.370 nan 0.000 0.485 403 L N 2.156 123.376 121.223 -0.004 0.000 2.416 403 L HA 0.312 4.651 4.340 -0.001 0.000 0.272 403 L C -1.822 174.938 176.870 -0.183 0.000 1.161 403 L CA -0.862 53.853 54.840 -0.207 0.000 0.845 403 L CB 0.137 42.080 42.059 -0.193 0.000 1.119 403 L HN 0.231 nan 8.230 nan 0.000 0.464 404 P HA 0.080 nan 4.420 nan 0.000 0.264 404 P C -0.727 176.502 177.300 -0.119 0.000 1.179 404 P CA 0.327 63.327 63.100 -0.167 0.000 0.763 404 P CB 0.491 32.068 31.700 -0.205 0.000 0.806 405 I N 1.025 121.570 120.570 -0.042 0.000 2.619 405 I HA 0.649 4.818 4.170 -0.001 0.000 0.292 405 I C -1.340 174.789 176.117 0.020 0.000 1.100 405 I CA -0.942 60.361 61.300 0.006 0.000 1.043 405 I CB 1.879 39.919 38.000 0.067 0.000 1.239 405 I HN 0.319 nan 8.210 nan 0.000 0.420 406 A N 6.870 129.713 122.820 0.038 0.000 2.330 406 A HA 0.612 4.931 4.320 -0.001 0.000 0.313 406 A C -0.752 176.869 177.584 0.062 0.000 1.124 406 A CA -0.637 51.423 52.037 0.040 0.000 0.774 406 A CB 1.209 20.228 19.000 0.031 0.000 1.198 406 A HN 0.649 nan 8.150 nan 0.000 0.465 407 Q N 1.300 121.131 119.800 0.052 0.000 2.432 407 Q HA 0.061 4.400 4.340 -0.001 0.000 0.264 407 Q C -0.369 175.664 176.000 0.056 0.000 1.035 407 Q CA 0.246 56.082 55.803 0.055 0.000 0.908 407 Q CB 0.568 29.331 28.738 0.042 0.000 1.280 407 Q HN 0.690 nan 8.270 nan 0.000 0.455 408 D N 1.216 121.652 120.400 0.060 0.000 2.400 408 D HA 0.039 4.678 4.640 -0.001 0.000 0.238 408 D C 0.268 176.593 176.300 0.042 0.000 1.157 408 D CA 0.290 54.325 54.000 0.058 0.000 0.889 408 D CB 0.838 41.675 40.800 0.061 0.000 1.199 408 D HN 0.223 nan 8.370 nan 0.000 0.436 409 K N 0.000 120.423 120.400 0.038 0.000 2.780 409 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 409 K CA 0.000 56.303 56.287 0.027 0.000 0.838 409 K CB 0.000 32.513 32.500 0.022 0.000 1.064 409 K HN 0.000 nan 8.250 nan 0.000 0.543