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 1z37_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATPHNSAQVG DFAETVLMCG DPLRAKLIAE TYLENPKLVN NVRGIQGYTG DATA SEQUENCE TYKGKPISVM GHGMGLPSIC IYAEELYSTY KVKTIIRVGT CGAIDMDIHT DATA SEQUENCE RDIVIFTSAG TNSKINRIRF MDHDYPATAS FDVVCALVDA AKELNIPAKV DATA SEQUENCE GKGFSTDLFY NPQTELAQLM NKFHFLAVEM ESAGLFPIAD LYGARAGCIC DATA SEQUENCE TVSDHILHHE XXXXXERQNS FQNMMKIALE AAIKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.642 177.584 0.097 0.000 1.274 1 A CA 0.000 52.083 52.037 0.077 0.000 0.836 1 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 2 T N -4.029 110.626 114.554 0.169 0.000 2.864 2 T HA 0.684 5.033 4.350 -0.002 0.000 0.289 2 T C -2.639 172.114 174.700 0.088 0.000 1.082 2 T CA -1.388 60.804 62.100 0.154 0.000 1.009 2 T CB 1.687 70.707 68.868 0.252 0.000 1.234 2 T HN -0.184 nan 8.240 nan 0.000 0.526 3 P HA 0.138 nan 4.420 nan 0.000 0.234 3 P C 0.073 177.091 177.300 -0.470 0.000 1.167 3 P CA 0.835 63.798 63.100 -0.228 0.000 0.763 3 P CB -0.076 31.439 31.700 -0.308 0.000 0.835 4 H N -3.438 115.660 119.070 0.046 0.000 3.230 4 H HA 0.329 4.884 4.556 -0.002 0.000 0.259 4 H C -0.063 175.357 175.328 0.153 0.000 1.195 4 H CA -0.410 55.685 56.048 0.078 0.000 1.112 4 H CB 0.102 29.848 29.762 -0.027 0.000 1.638 4 H HN 0.027 nan 8.280 nan 0.000 0.624 5 N N -0.007 118.826 118.700 0.222 0.000 2.406 5 N HA 0.132 4.871 4.740 -0.002 0.000 0.283 5 N C 0.138 175.780 175.510 0.220 0.000 1.074 5 N CA 0.059 53.236 53.050 0.212 0.000 0.916 5 N CB 1.279 39.872 38.487 0.177 0.000 1.639 5 N HN 0.088 nan 8.380 nan 0.000 0.485 6 S N 1.440 117.242 115.700 0.171 0.000 2.503 6 S HA 0.255 4.724 4.470 -0.002 0.000 0.215 6 S C 0.897 175.605 174.600 0.180 0.000 1.003 6 S CA -0.260 58.023 58.200 0.138 0.000 0.910 6 S CB 0.200 63.441 63.200 0.068 0.000 0.790 6 S HN 0.644 nan 8.310 nan 0.000 0.514 7 A N 2.783 125.756 122.820 0.255 0.000 2.520 7 A HA 0.371 4.690 4.320 -0.002 0.000 0.235 7 A C 0.532 178.390 177.584 0.456 0.000 1.065 7 A CA -0.397 51.819 52.037 0.298 0.000 0.764 7 A CB 0.001 19.172 19.000 0.284 0.000 1.002 7 A HN 0.675 nan 8.150 nan 0.000 0.502 8 Q N 1.059 121.010 119.800 0.251 0.000 2.215 8 Q HA 0.579 4.918 4.340 -0.002 0.000 0.256 8 Q C -0.774 175.293 176.000 0.112 0.000 0.972 8 Q CA -1.033 54.838 55.803 0.114 0.000 0.889 8 Q CB 1.009 29.775 28.738 0.047 0.000 1.281 8 Q HN 0.381 nan 8.270 nan 0.000 0.456 9 V N 1.812 121.678 119.914 -0.080 0.000 2.583 9 V HA 0.145 4.264 4.120 -0.002 0.000 0.302 9 V C 1.350 177.488 176.094 0.074 0.000 1.033 9 V CA 1.789 64.058 62.300 -0.051 0.000 1.194 9 V CB -0.526 31.236 31.823 -0.101 0.000 0.879 9 V HN 1.148 nan 8.190 nan 0.000 0.482 10 G N 3.729 112.626 108.800 0.161 0.000 2.352 10 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.204 10 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.204 10 G C 0.471 175.431 174.900 0.100 0.000 1.004 10 G CA 0.170 45.339 45.100 0.114 0.000 0.648 10 G HN 0.636 nan 8.290 nan 0.000 0.491 11 D N 0.179 120.643 120.400 0.105 0.000 2.310 11 D HA 0.180 4.819 4.640 -0.002 0.000 0.212 11 D C 0.537 176.675 176.300 -0.271 0.000 0.965 11 D CA 0.648 54.593 54.000 -0.091 0.000 0.879 11 D CB -0.013 40.693 40.800 -0.156 0.000 0.921 11 D HN 0.376 nan 8.370 nan 0.000 0.510 12 F N 0.185 120.198 119.950 0.104 0.000 2.450 12 F HA 0.546 5.073 4.527 -0.001 0.000 0.332 12 F C 0.745 176.580 175.800 0.059 0.000 1.093 12 F CA -1.348 56.682 58.000 0.050 0.000 1.003 12 F CB 1.162 40.167 39.000 0.008 0.000 1.151 12 F HN -0.267 nan 8.300 nan 0.000 0.474 13 A N 1.748 124.704 122.820 0.228 0.000 2.313 13 A HA 0.260 4.579 4.320 -0.002 0.000 0.261 13 A C 1.229 178.904 177.584 0.152 0.000 1.090 13 A CA -0.169 51.958 52.037 0.150 0.000 0.807 13 A CB 0.125 19.193 19.000 0.114 0.000 1.055 13 A HN 0.942 nan 8.150 nan 0.000 0.492 14 E N -0.284 119.985 120.200 0.115 0.000 2.204 14 E HA -0.054 4.295 4.350 -0.002 0.000 0.194 14 E C -0.086 176.571 176.600 0.095 0.000 0.989 14 E CA 1.364 57.829 56.400 0.107 0.000 0.824 14 E CB -0.276 29.479 29.700 0.090 0.000 0.756 14 E HN 0.397 nan 8.360 nan 0.000 0.477 15 T N 1.545 116.147 114.554 0.081 0.000 2.770 15 T HA 0.477 4.826 4.350 -0.002 0.000 0.283 15 T C -0.884 173.846 174.700 0.049 0.000 0.988 15 T CA -0.716 61.419 62.100 0.058 0.000 0.957 15 T CB 1.957 70.850 68.868 0.042 0.000 0.930 15 T HN -0.057 nan 8.240 nan 0.000 0.443 16 V N 4.912 124.839 119.914 0.022 0.000 2.588 16 V HA 0.481 4.600 4.120 -0.002 0.000 0.304 16 V C -0.357 175.725 176.094 -0.020 0.000 1.042 16 V CA -0.950 61.353 62.300 0.006 0.000 0.877 16 V CB 1.779 33.570 31.823 -0.053 0.000 0.996 16 V HN 0.749 nan 8.190 nan 0.000 0.425 17 L N 5.552 126.761 121.223 -0.024 0.000 2.295 17 L HA 0.669 5.008 4.340 -0.002 0.000 0.285 17 L C -0.332 176.515 176.870 -0.037 0.000 1.035 17 L CA -0.207 54.605 54.840 -0.047 0.000 0.806 17 L CB 1.453 43.455 42.059 -0.094 0.000 1.214 17 L HN 0.520 nan 8.230 nan 0.000 0.426 18 M N 3.653 123.245 119.600 -0.013 0.000 2.518 18 M HA 0.596 5.075 4.480 -0.002 0.000 0.300 18 M C -0.867 175.420 176.300 -0.021 0.000 1.175 18 M CA -0.592 54.706 55.300 -0.004 0.000 0.890 18 M CB 2.546 35.208 32.600 0.103 0.000 1.710 18 M HN 0.737 nan 8.290 nan 0.000 0.453 19 C N -1.185 117.956 119.300 -0.264 0.000 3.090 19 C HA 0.834 5.293 4.460 -0.002 0.000 0.305 19 C C 1.260 175.735 174.990 -0.858 0.000 1.292 19 C CA -0.412 58.388 59.018 -0.365 0.000 1.482 19 C CB 0.768 28.431 27.740 -0.130 0.000 1.897 19 C HN 1.068 nan 8.230 nan 0.000 0.469 20 G N -0.128 108.263 108.800 -0.681 0.000 2.459 20 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.217 20 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.217 20 G C 0.430 175.171 174.900 -0.266 0.000 1.183 20 G CA 1.324 46.139 45.100 -0.475 0.000 0.776 20 G HN 0.943 nan 8.290 nan 0.000 0.552 21 D N 0.860 121.156 120.400 -0.173 0.000 2.371 21 D HA 0.174 4.814 4.640 -0.002 0.000 0.256 21 D C -1.472 174.764 176.300 -0.108 0.000 1.193 21 D CA -1.802 52.132 54.000 -0.111 0.000 0.881 21 D CB 1.762 42.512 40.800 -0.084 0.000 1.143 21 D HN 0.024 nan 8.370 nan 0.000 0.473 22 P HA 0.008 nan 4.420 nan 0.000 0.223 22 P C 1.415 178.710 177.300 -0.009 0.000 1.151 22 P CA 0.582 63.652 63.100 -0.051 0.000 0.787 22 P CB 0.350 32.028 31.700 -0.037 0.000 0.788 23 L N -1.471 119.738 121.223 -0.023 0.000 2.270 23 L HA 0.057 4.396 4.340 -0.002 0.000 0.210 23 L C 2.551 179.403 176.870 -0.030 0.000 1.104 23 L CA 0.655 55.486 54.840 -0.015 0.000 0.804 23 L CB -0.333 41.710 42.059 -0.026 0.000 0.937 23 L HN -0.138 nan 8.230 nan 0.000 0.450 24 R N 1.030 121.502 120.500 -0.046 0.000 2.090 24 R HA -0.032 4.307 4.340 -0.002 0.000 0.228 24 R C 2.205 178.501 176.300 -0.006 0.000 1.110 24 R CA 1.473 57.547 56.100 -0.044 0.000 0.973 24 R CB -0.410 29.857 30.300 -0.055 0.000 0.869 24 R HN 0.253 nan 8.270 nan 0.000 0.440 25 A N 0.747 123.557 122.820 -0.017 0.000 1.898 25 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 25 A C 2.085 179.647 177.584 -0.036 0.000 1.181 25 A CA 1.610 53.645 52.037 -0.005 0.000 0.620 25 A CB -0.541 18.468 19.000 0.014 0.000 0.819 25 A HN 0.388 nan 8.150 nan 0.000 0.442 26 K N -0.611 119.777 120.400 -0.020 0.000 2.057 26 K HA -0.157 4.162 4.320 -0.002 0.000 0.207 26 K C 1.932 178.410 176.600 -0.204 0.000 1.049 26 K CA 1.594 57.782 56.287 -0.164 0.000 0.931 26 K CB -0.302 32.210 32.500 0.020 0.000 0.714 26 K HN 0.345 nan 8.250 nan 0.000 0.440 27 L N 1.573 122.753 121.223 -0.071 0.000 2.017 27 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 27 L C 1.988 178.893 176.870 0.058 0.000 1.073 27 L CA 1.596 56.429 54.840 -0.012 0.000 0.745 27 L CB -0.322 41.746 42.059 0.015 0.000 0.894 27 L HN 0.225 nan 8.230 nan 0.000 0.432 28 I N -0.383 120.231 120.570 0.073 0.000 2.226 28 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 28 I C 2.598 178.754 176.117 0.065 0.000 1.100 28 I CA 1.143 62.520 61.300 0.128 0.000 1.374 28 I CB -0.613 37.371 38.000 -0.027 0.000 1.057 28 I HN 0.387 nan 8.210 nan 0.000 0.413 29 A N 0.512 123.255 122.820 -0.128 0.000 1.865 29 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 29 A C 2.260 179.739 177.584 -0.175 0.000 1.191 29 A CA 1.659 53.542 52.037 -0.256 0.000 0.623 29 A CB -0.469 18.019 19.000 -0.854 0.000 0.826 29 A HN 0.346 nan 8.150 nan 0.000 0.444 30 E N -0.354 119.729 120.200 -0.195 0.000 2.015 30 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 30 E C 2.233 178.816 176.600 -0.029 0.000 0.991 30 E CA 1.835 58.171 56.400 -0.106 0.000 0.802 30 E CB -1.201 28.441 29.700 -0.097 0.000 0.759 30 E HN 0.595 nan 8.360 nan 0.000 0.447 31 T N 0.732 115.296 114.554 0.018 0.000 2.684 31 T HA -0.158 4.192 4.350 -0.002 0.000 0.267 31 T C 1.635 176.266 174.700 -0.115 0.000 1.036 31 T CA 1.588 63.666 62.100 -0.037 0.000 1.148 31 T CB -0.328 68.551 68.868 0.019 0.000 0.863 31 T HN 0.183 nan 8.240 nan 0.000 0.436 32 Y N 0.079 120.386 120.300 0.011 0.000 2.481 32 Y HA 0.459 5.009 4.550 -0.001 0.000 0.258 32 Y C 0.810 176.775 175.900 0.107 0.000 1.103 32 Y CA -0.507 57.627 58.100 0.057 0.000 1.287 32 Y CB 0.161 38.624 38.460 0.005 0.000 1.108 32 Y HN 0.085 nan 8.280 nan 0.000 0.529 33 L N 0.923 122.259 121.223 0.188 0.000 2.334 33 L HA 0.369 4.708 4.340 -0.002 0.000 0.275 33 L C -0.081 176.840 176.870 0.085 0.000 1.036 33 L CA -0.904 54.024 54.840 0.148 0.000 0.807 33 L CB 1.293 43.409 42.059 0.096 0.000 1.231 33 L HN -0.067 nan 8.230 nan 0.000 0.438 34 E N 1.911 122.158 120.200 0.079 0.000 2.249 34 E HA 0.163 4.512 4.350 -0.002 0.000 0.280 34 E C -0.359 176.262 176.600 0.036 0.000 1.016 34 E CA -0.301 56.123 56.400 0.039 0.000 0.830 34 E CB 1.040 30.752 29.700 0.021 0.000 1.081 34 E HN 0.518 nan 8.360 nan 0.000 0.395 35 N N 1.806 120.520 118.700 0.025 0.000 2.714 35 N HA -0.141 4.598 4.740 -0.002 0.000 0.253 35 N C -2.374 173.161 175.510 0.042 0.000 1.024 35 N CA -0.178 52.889 53.050 0.027 0.000 0.726 35 N CB -0.722 37.778 38.487 0.021 0.000 0.908 35 N HN 0.286 nan 8.380 nan 0.000 0.542 36 P HA 0.106 nan 4.420 nan 0.000 0.276 36 P C -0.712 176.675 177.300 0.145 0.000 1.230 36 P CA 0.361 63.516 63.100 0.090 0.000 0.776 36 P CB 1.227 32.949 31.700 0.037 0.000 0.888 37 K N 3.240 123.727 120.400 0.145 0.000 2.413 37 K HA 0.311 4.630 4.320 -0.002 0.000 0.257 37 K C -0.639 175.969 176.600 0.013 0.000 0.946 37 K CA -1.086 55.252 56.287 0.086 0.000 0.823 37 K CB 1.036 33.539 32.500 0.004 0.000 1.109 37 K HN 0.273 nan 8.250 nan 0.000 0.427 38 L N 6.570 127.728 121.223 -0.108 0.000 2.530 38 L HA 0.027 4.366 4.340 -0.002 0.000 0.273 38 L C 0.554 177.217 176.870 -0.347 0.000 1.141 38 L CA 0.507 55.017 54.840 -0.551 0.000 0.905 38 L CB 0.932 42.656 42.059 -0.558 0.000 1.202 38 L HN 0.614 nan 8.230 nan 0.000 0.473 39 V N 1.679 121.357 119.914 -0.394 0.000 3.307 39 V HA 0.388 4.507 4.120 -0.002 0.000 0.253 39 V C 0.466 176.412 176.094 -0.245 0.000 1.149 39 V CA 0.605 62.694 62.300 -0.352 0.000 1.112 39 V CB -0.575 30.873 31.823 -0.624 0.000 0.777 39 V HN 0.907 nan 8.190 nan 0.000 0.464 40 N N 0.390 118.959 118.700 -0.219 0.000 2.493 40 N HA 0.285 5.024 4.740 -0.002 0.000 0.279 40 N C -0.999 174.450 175.510 -0.102 0.000 1.082 40 N CA -0.178 52.827 53.050 -0.075 0.000 0.963 40 N CB 1.418 39.956 38.487 0.085 0.000 1.627 40 N HN 0.151 nan 8.380 nan 0.000 0.499 41 N N 2.940 121.599 118.700 -0.068 0.000 2.377 41 N HA 0.138 4.877 4.740 -0.002 0.000 0.259 41 N C -0.921 174.585 175.510 -0.007 0.000 1.332 41 N CA -0.200 52.812 53.050 -0.062 0.000 0.877 41 N CB 0.801 39.236 38.487 -0.087 0.000 1.299 41 N HN 0.201 nan 8.380 nan 0.000 0.501 42 V N 1.787 121.717 119.914 0.028 0.000 2.694 42 V HA 0.010 4.129 4.120 -0.002 0.000 0.306 42 V C 1.058 177.197 176.094 0.075 0.000 1.054 42 V CA 0.500 62.832 62.300 0.053 0.000 1.161 42 V CB 0.475 32.349 31.823 0.085 0.000 0.916 42 V HN 0.521 nan 8.190 nan 0.000 0.490 43 R N 2.887 123.425 120.500 0.062 0.000 3.516 43 R HA -0.211 4.128 4.340 -0.002 0.000 0.271 43 R C 1.246 177.578 176.300 0.054 0.000 1.098 43 R CA 0.557 56.702 56.100 0.074 0.000 0.732 43 R CB -1.942 28.442 30.300 0.139 0.000 1.152 43 R HN 1.481 nan 8.270 nan 0.000 0.455 44 G N 0.388 109.204 108.800 0.027 0.000 2.309 44 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.286 44 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.286 44 G C 0.812 175.711 174.900 -0.002 0.000 1.002 44 G CA 0.506 45.612 45.100 0.009 0.000 0.786 44 G HN 0.449 nan 8.290 nan 0.000 0.511 45 I N -0.585 119.980 120.570 -0.008 0.000 2.399 45 I HA -0.091 4.078 4.170 -0.002 0.000 0.254 45 I C 1.444 177.514 176.117 -0.078 0.000 1.146 45 I CA 1.705 62.961 61.300 -0.072 0.000 1.412 45 I CB -0.121 37.799 38.000 -0.134 0.000 1.076 45 I HN 0.506 nan 8.210 nan 0.000 0.432 46 Q N 0.440 120.209 119.800 -0.052 0.000 2.447 46 Q HA -0.117 4.222 4.340 -0.002 0.000 0.316 46 Q C 0.197 176.185 176.000 -0.020 0.000 1.448 46 Q CA 0.896 56.692 55.803 -0.011 0.000 0.804 46 Q CB -2.477 26.345 28.738 0.140 0.000 1.107 46 Q HN 0.585 nan 8.270 nan 0.000 0.373 47 G N 1.074 109.773 108.800 -0.167 0.000 2.327 47 G HA2 0.506 4.465 3.960 -0.002 0.000 0.302 47 G HA3 0.506 4.465 3.960 -0.002 0.000 0.302 47 G C -0.674 174.052 174.900 -0.290 0.000 1.113 47 G CA -0.178 44.887 45.100 -0.059 0.000 0.921 47 G HN 0.154 nan 8.290 nan 0.000 0.425 48 Y N 0.430 120.711 120.300 -0.031 0.000 2.598 48 Y HA 0.719 5.268 4.550 -0.001 0.000 0.340 48 Y C 0.584 176.426 175.900 -0.096 0.000 1.038 48 Y CA -0.798 57.255 58.100 -0.078 0.000 1.100 48 Y CB 2.830 41.271 38.460 -0.031 0.000 1.281 48 Y HN 0.409 nan 8.280 nan 0.000 0.488 49 T N 0.744 115.337 114.554 0.065 0.000 2.991 49 T HA 0.667 5.016 4.350 -0.002 0.000 0.303 49 T C -0.233 174.497 174.700 0.051 0.000 1.015 49 T CA -0.652 61.455 62.100 0.011 0.000 1.007 49 T CB 1.525 70.325 68.868 -0.113 0.000 1.034 49 T HN 0.995 nan 8.240 nan 0.000 0.446 50 G N 1.497 110.336 108.800 0.065 0.000 2.896 50 G HA2 0.827 4.786 3.960 -0.002 0.000 0.247 50 G HA3 0.827 4.786 3.960 -0.002 0.000 0.247 50 G C -0.873 174.072 174.900 0.075 0.000 1.187 50 G CA -0.336 44.804 45.100 0.066 0.000 0.837 50 G HN 0.908 nan 8.290 nan 0.000 0.559 51 T N -3.054 111.553 114.554 0.089 0.000 2.896 51 T HA 0.666 5.016 4.350 -0.002 0.000 0.297 51 T C -1.791 173.012 174.700 0.173 0.000 1.108 51 T CA -0.637 61.527 62.100 0.107 0.000 1.004 51 T CB 2.318 71.223 68.868 0.062 0.000 1.159 51 T HN 0.983 nan 8.240 nan 0.000 0.499 52 Y N 0.919 121.234 120.300 0.026 0.000 2.361 52 Y HA 0.436 4.985 4.550 -0.001 0.000 0.328 52 Y C 0.144 176.056 175.900 0.020 0.000 1.044 52 Y CA -0.788 57.328 58.100 0.028 0.000 1.085 52 Y CB 1.304 39.785 38.460 0.034 0.000 1.194 52 Y HN 0.948 nan 8.280 nan 0.000 0.438 53 K N 4.637 124.789 120.400 -0.413 0.000 3.035 53 K HA -0.263 4.056 4.320 -0.002 0.000 0.262 53 K C 0.955 177.501 176.600 -0.091 0.000 1.024 53 K CA 1.125 57.245 56.287 -0.278 0.000 0.748 53 K CB -1.574 30.751 32.500 -0.293 0.000 1.247 53 K HN 1.386 nan 8.250 nan 0.000 0.482 54 G N -0.574 108.195 108.800 -0.052 0.000 2.245 54 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.264 54 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.264 54 G C 0.065 174.981 174.900 0.027 0.000 0.985 54 G CA 0.727 45.822 45.100 -0.008 0.000 0.625 54 G HN 0.179 nan 8.290 nan 0.000 0.536 55 K N 1.303 121.736 120.400 0.055 0.000 2.174 55 K HA 0.486 4.805 4.320 -0.002 0.000 0.275 55 K C -2.555 174.101 176.600 0.093 0.000 1.015 55 K CA -2.146 54.187 56.287 0.077 0.000 0.933 55 K CB 1.237 33.794 32.500 0.095 0.000 1.025 55 K HN 0.084 nan 8.250 nan 0.000 0.463 56 P HA 0.289 nan 4.420 nan 0.000 0.276 56 P C -0.529 176.821 177.300 0.083 0.000 1.235 56 P CA -0.112 63.032 63.100 0.074 0.000 0.772 56 P CB 0.576 32.313 31.700 0.062 0.000 0.871 57 I N 1.391 122.012 120.570 0.085 0.000 2.722 57 I HA 0.336 4.505 4.170 -0.002 0.000 0.292 57 I C -1.102 175.064 176.117 0.082 0.000 1.267 57 I CA -0.419 60.928 61.300 0.077 0.000 1.036 57 I CB 1.861 39.896 38.000 0.059 0.000 1.281 57 I HN 0.167 nan 8.210 nan 0.000 0.423 58 S N 5.178 120.942 115.700 0.105 0.000 2.578 58 S HA 0.745 5.214 4.470 -0.002 0.000 0.301 58 S C -1.095 173.577 174.600 0.121 0.000 1.091 58 S CA -0.575 57.716 58.200 0.151 0.000 1.032 58 S CB 2.251 65.651 63.200 0.333 0.000 1.064 58 S HN 0.484 nan 8.310 nan 0.000 0.508 59 V N 3.636 123.637 119.914 0.145 0.000 2.760 59 V HA 0.830 4.949 4.120 -0.002 0.000 0.309 59 V C -1.178 174.997 176.094 0.135 0.000 1.077 59 V CA -0.538 61.816 62.300 0.089 0.000 0.910 59 V CB 1.781 33.630 31.823 0.043 0.000 1.008 59 V HN 0.979 nan 8.190 nan 0.000 0.424 60 M N 4.461 124.083 119.600 0.036 0.000 2.603 60 M HA 0.710 5.189 4.480 -0.002 0.000 0.275 60 M C -0.262 175.950 176.300 -0.145 0.000 1.226 60 M CA -0.187 55.101 55.300 -0.020 0.000 0.870 60 M CB 2.206 34.777 32.600 -0.048 0.000 1.716 60 M HN 0.883 nan 8.290 nan 0.000 0.482 61 G N 0.099 108.772 108.800 -0.211 0.000 2.507 61 G HA2 0.442 4.401 3.960 -0.002 0.000 0.271 61 G HA3 0.442 4.401 3.960 -0.002 0.000 0.271 61 G C -0.462 174.184 174.900 -0.424 0.000 1.189 61 G CA -0.087 44.834 45.100 -0.299 0.000 0.859 61 G HN 0.994 nan 8.290 nan 0.000 0.542 62 H N -1.287 117.637 119.070 -0.244 0.000 3.230 62 H HA 0.446 5.002 4.556 -0.001 0.000 0.259 62 H C 1.022 176.387 175.328 0.062 0.000 1.195 62 H CA -0.221 55.713 56.048 -0.190 0.000 1.112 62 H CB -0.273 29.448 29.762 -0.069 0.000 1.638 62 H HN 1.316 nan 8.280 nan 0.000 0.624 63 G N 0.983 109.880 108.800 0.160 0.000 2.698 63 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.233 63 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.233 63 G C -0.466 174.587 174.900 0.256 0.000 1.352 63 G CA -0.124 45.095 45.100 0.198 0.000 0.879 63 G HN 0.410 nan 8.290 nan 0.000 0.567 64 M N 0.837 120.526 119.600 0.148 0.000 2.311 64 M HA 0.599 5.078 4.480 -0.002 0.000 0.325 64 M C 0.477 176.817 176.300 0.067 0.000 1.061 64 M CA 0.415 55.782 55.300 0.113 0.000 0.957 64 M CB 1.672 34.303 32.600 0.052 0.000 1.646 64 M HN 2.587 nan 8.290 nan 0.000 0.434 65 G N 1.317 110.139 108.800 0.037 0.000 2.650 65 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.686 65 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.686 65 G C -0.326 174.538 174.900 -0.060 0.000 1.205 65 G CA -1.095 43.998 45.100 -0.012 0.000 0.781 65 G HN 0.644 nan 8.290 nan 0.000 0.648 66 L N 1.594 122.762 121.223 -0.091 0.000 2.079 66 L HA 0.050 4.389 4.340 -0.002 0.000 0.210 66 L C 0.390 177.198 176.870 -0.102 0.000 1.081 66 L CA 2.791 57.559 54.840 -0.120 0.000 0.752 66 L CB -1.072 40.907 42.059 -0.133 0.000 0.896 66 L HN 0.516 nan 8.230 nan 0.000 0.433 67 P HA -0.146 nan 4.420 nan 0.000 0.216 67 P C 2.049 179.283 177.300 -0.110 0.000 1.153 67 P CA 1.495 64.544 63.100 -0.084 0.000 0.848 67 P CB 0.082 31.747 31.700 -0.059 0.000 0.787 68 S N -0.913 114.743 115.700 -0.073 0.000 2.338 68 S HA -0.141 4.328 4.470 -0.002 0.000 0.218 68 S C 1.887 176.459 174.600 -0.046 0.000 1.032 68 S CA 0.962 59.126 58.200 -0.059 0.000 0.999 68 S CB -1.082 62.164 63.200 0.076 0.000 0.905 68 S HN -0.008 nan 8.310 nan 0.000 0.439 69 I N 0.799 121.358 120.570 -0.018 0.000 2.423 69 I HA -0.185 3.984 4.170 -0.002 0.000 0.254 69 I C 2.020 178.087 176.117 -0.083 0.000 1.151 69 I CA 1.143 62.413 61.300 -0.051 0.000 1.421 69 I CB -0.225 37.584 38.000 -0.319 0.000 1.079 69 I HN 0.417 nan 8.210 nan 0.000 0.431 70 C N 0.591 119.819 119.300 -0.119 0.000 2.435 70 C HA -0.077 4.382 4.460 -0.002 0.000 0.279 70 C C 2.509 177.409 174.990 -0.150 0.000 1.321 70 C CA 0.563 59.516 59.018 -0.109 0.000 1.752 70 C CB -0.882 26.798 27.740 -0.101 0.000 1.959 70 C HN 0.516 nan 8.230 nan 0.000 0.500 71 I N -0.551 119.850 120.570 -0.280 0.000 2.162 71 I HA -0.178 3.991 4.170 -0.002 0.000 0.238 71 I C 2.347 178.223 176.117 -0.401 0.000 1.076 71 I CA 1.740 62.772 61.300 -0.448 0.000 1.353 71 I CB -0.703 36.799 38.000 -0.829 0.000 1.063 71 I HN 0.235 nan 8.210 nan 0.000 0.408 72 Y N 1.245 121.409 120.300 -0.226 0.000 2.097 72 Y HA -0.244 4.306 4.550 -0.001 0.000 0.282 72 Y C 2.755 178.489 175.900 -0.275 0.000 1.152 72 Y CA 1.318 59.281 58.100 -0.229 0.000 1.136 72 Y CB -1.223 37.129 38.460 -0.181 0.000 0.975 72 Y HN 0.121 nan 8.280 nan 0.000 0.498 73 A N -0.069 122.693 122.820 -0.097 0.000 1.908 73 A HA -0.276 4.043 4.320 -0.002 0.000 0.218 73 A C 2.192 179.617 177.584 -0.264 0.000 1.181 73 A CA 1.975 53.853 52.037 -0.264 0.000 0.627 73 A CB -0.828 18.092 19.000 -0.133 0.000 0.818 73 A HN 0.539 nan 8.150 nan 0.000 0.445 74 E N -0.037 120.108 120.200 -0.091 0.000 2.106 74 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 74 E C 1.866 178.375 176.600 -0.151 0.000 0.984 74 E CA 1.462 57.833 56.400 -0.049 0.000 0.806 74 E CB -0.150 29.582 29.700 0.052 0.000 0.750 74 E HN 0.740 nan 8.360 nan 0.000 0.458 75 E N 0.265 120.402 120.200 -0.105 0.000 2.047 75 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 75 E C 2.276 178.890 176.600 0.023 0.000 0.987 75 E CA 1.028 57.424 56.400 -0.007 0.000 0.799 75 E CB -0.078 29.653 29.700 0.051 0.000 0.752 75 E HN 0.326 nan 8.360 nan 0.000 0.449 76 L N 0.145 121.260 121.223 -0.180 0.000 2.042 76 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 76 L C 2.429 179.202 176.870 -0.160 0.000 1.076 76 L CA 1.202 55.881 54.840 -0.269 0.000 0.749 76 L CB -0.476 41.250 42.059 -0.554 0.000 0.893 76 L HN 0.166 nan 8.230 nan 0.000 0.432 77 Y N -0.808 119.348 120.300 -0.240 0.000 2.130 77 Y HA -0.183 4.366 4.550 -0.002 0.000 0.287 77 Y C 3.036 178.698 175.900 -0.398 0.000 1.124 77 Y CA 1.212 59.101 58.100 -0.352 0.000 1.118 77 Y CB -0.968 37.109 38.460 -0.639 0.000 0.994 77 Y HN 0.044 nan 8.280 nan 0.000 0.497 78 S N -0.906 114.545 115.700 -0.414 0.000 2.343 78 S HA -0.170 4.299 4.470 -0.002 0.000 0.219 78 S C 2.129 176.712 174.600 -0.029 0.000 1.033 78 S CA 2.117 60.195 58.200 -0.202 0.000 1.014 78 S CB -0.532 62.599 63.200 -0.116 0.000 0.915 78 S HN 0.511 nan 8.310 nan 0.000 0.435 79 T N 0.054 114.599 114.554 -0.014 0.000 2.814 79 T HA 0.065 4.414 4.350 -0.002 0.000 0.254 79 T C 0.956 175.532 174.700 -0.206 0.000 1.037 79 T CA 0.951 62.983 62.100 -0.113 0.000 1.143 79 T CB -0.328 68.423 68.868 -0.195 0.000 0.866 79 T HN 0.451 nan 8.240 nan 0.000 0.431 80 Y N 1.676 121.966 120.300 -0.016 0.000 2.462 80 Y HA 0.272 4.821 4.550 -0.002 0.000 0.293 80 Y C 0.625 176.550 175.900 0.041 0.000 1.195 80 Y CA -0.637 57.484 58.100 0.035 0.000 1.276 80 Y CB -0.361 38.115 38.460 0.026 0.000 1.082 80 Y HN -0.051 nan 8.280 nan 0.000 0.514 81 K N -0.612 119.862 120.400 0.123 0.000 3.100 81 K HA -0.185 4.134 4.320 -0.002 0.000 0.261 81 K C -0.306 176.382 176.600 0.146 0.000 0.920 81 K CA 0.296 56.654 56.287 0.117 0.000 0.683 81 K CB -2.255 30.300 32.500 0.091 0.000 1.349 81 K HN 0.171 nan 8.250 nan 0.000 0.473 82 V N 1.380 121.383 119.914 0.149 0.000 2.637 82 V HA 0.013 4.132 4.120 -0.002 0.000 0.296 82 V C 1.719 177.959 176.094 0.242 0.000 1.046 82 V CA 0.078 62.459 62.300 0.134 0.000 1.066 82 V CB 1.321 33.129 31.823 -0.025 0.000 0.968 82 V HN 0.225 nan 8.190 nan 0.000 0.483 83 K N 1.870 122.384 120.400 0.191 0.000 2.276 83 K HA 0.189 4.508 4.320 -0.002 0.000 0.198 83 K C 0.468 177.201 176.600 0.222 0.000 1.052 83 K CA 0.620 57.018 56.287 0.185 0.000 0.984 83 K CB 0.490 33.058 32.500 0.113 0.000 0.836 83 K HN 0.695 nan 8.250 nan 0.000 0.490 84 T N 1.358 116.028 114.554 0.193 0.000 2.916 84 T HA 0.564 4.913 4.350 -0.002 0.000 0.298 84 T C -0.439 174.338 174.700 0.128 0.000 1.031 84 T CA -0.519 61.683 62.100 0.171 0.000 0.993 84 T CB 1.960 70.882 68.868 0.090 0.000 1.045 84 T HN -0.098 nan 8.240 nan 0.000 0.454 85 I N 3.668 124.328 120.570 0.150 0.000 2.439 85 I HA 0.460 4.629 4.170 -0.002 0.000 0.285 85 I C -0.770 175.401 176.117 0.090 0.000 1.021 85 I CA -0.774 60.563 61.300 0.063 0.000 1.091 85 I CB 1.634 39.628 38.000 -0.011 0.000 1.242 85 I HN 0.471 nan 8.210 nan 0.000 0.439 86 I N 5.979 126.574 120.570 0.042 0.000 2.354 86 I HA 0.399 4.568 4.170 -0.002 0.000 0.292 86 I C 0.268 176.406 176.117 0.034 0.000 0.989 86 I CA -0.618 60.705 61.300 0.039 0.000 1.188 86 I CB 1.522 39.512 38.000 -0.017 0.000 1.342 86 I HN 0.474 nan 8.210 nan 0.000 0.457 87 R N 6.264 126.807 120.500 0.071 0.000 2.202 87 R HA 0.504 4.843 4.340 -0.002 0.000 0.334 87 R C -0.918 175.388 176.300 0.010 0.000 1.036 87 R CA -0.412 55.733 56.100 0.074 0.000 0.878 87 R CB 1.027 31.385 30.300 0.096 0.000 1.067 87 R HN 0.578 nan 8.270 nan 0.000 0.457 88 V N 1.262 121.171 119.914 -0.008 0.000 2.628 88 V HA 1.006 5.125 4.120 -0.002 0.000 0.306 88 V C 0.219 176.315 176.094 0.002 0.000 1.045 88 V CA -0.168 62.096 62.300 -0.061 0.000 0.905 88 V CB 1.514 33.253 31.823 -0.140 0.000 0.997 88 V HN 0.936 nan 8.190 nan 0.000 0.436 89 G N 2.798 111.607 108.800 0.015 0.000 2.392 89 G HA2 0.593 4.553 3.960 -0.002 0.000 0.260 89 G HA3 0.593 4.553 3.960 -0.002 0.000 0.260 89 G C -0.453 174.500 174.900 0.088 0.000 1.226 89 G CA 0.145 45.294 45.100 0.081 0.000 0.913 89 G HN 1.403 nan 8.290 nan 0.000 0.483 90 T N -2.556 112.055 114.554 0.094 0.000 2.919 90 T HA 0.803 5.152 4.350 -0.002 0.000 0.282 90 T C 0.262 175.024 174.700 0.104 0.000 1.020 90 T CA 0.050 62.207 62.100 0.095 0.000 0.994 90 T CB 1.145 70.069 68.868 0.093 0.000 1.180 90 T HN 2.343 nan 8.240 nan 0.000 0.566 91 C N -1.793 117.571 119.300 0.106 0.000 3.216 91 C HA 0.901 5.360 4.460 -0.002 0.000 0.346 91 C C 0.074 175.111 174.990 0.078 0.000 1.384 91 C CA -0.737 58.355 59.018 0.123 0.000 1.208 91 C CB 0.844 28.698 27.740 0.190 0.000 1.483 91 C HN 1.368 nan 8.230 nan 0.000 0.453 92 G N 0.484 109.309 108.800 0.041 0.000 2.417 92 G HA2 0.778 4.737 3.960 -0.002 0.000 0.320 92 G HA3 0.778 4.737 3.960 -0.002 0.000 0.320 92 G C -0.005 174.830 174.900 -0.109 0.000 1.204 92 G CA 0.240 45.316 45.100 -0.040 0.000 0.923 92 G HN 1.730 nan 8.290 nan 0.000 0.466 93 A N 2.069 124.744 122.820 -0.242 0.000 2.462 93 A HA 0.581 4.900 4.320 -0.002 0.000 0.243 93 A C 0.805 177.964 177.584 -0.707 0.000 1.076 93 A CA -0.192 51.565 52.037 -0.465 0.000 0.773 93 A CB 0.364 18.985 19.000 -0.631 0.000 1.010 93 A HN 0.672 nan 8.150 nan 0.000 0.493 94 I N -0.013 120.320 120.570 -0.395 0.000 3.673 94 I HA 0.070 4.239 4.170 -0.002 0.000 0.281 94 I C 0.418 176.541 176.117 0.009 0.000 1.182 94 I CA -0.010 61.180 61.300 -0.182 0.000 1.391 94 I CB -0.126 37.851 38.000 -0.038 0.000 1.383 94 I HN 0.718 nan 8.210 nan 0.000 0.456 95 D N 1.209 121.644 120.400 0.059 0.000 2.443 95 D HA 0.006 4.645 4.640 -0.002 0.000 0.239 95 D C 1.274 177.733 176.300 0.264 0.000 1.136 95 D CA 0.227 54.325 54.000 0.163 0.000 0.879 95 D CB 0.870 41.756 40.800 0.143 0.000 1.195 95 D HN -0.018 nan 8.370 nan 0.000 0.443 96 M N 1.887 121.628 119.600 0.236 0.000 2.213 96 M HA -0.110 4.369 4.480 -0.002 0.000 0.263 96 M C 0.894 177.249 176.300 0.092 0.000 1.062 96 M CA 1.232 56.663 55.300 0.219 0.000 1.105 96 M CB -0.480 32.220 32.600 0.167 0.000 1.385 96 M HN 0.506 nan 8.290 nan 0.000 0.417 97 D N 0.116 120.527 120.400 0.018 0.000 2.363 97 D HA 0.061 4.700 4.640 -0.002 0.000 0.220 97 D C 0.494 176.555 176.300 -0.397 0.000 0.994 97 D CA 0.413 54.343 54.000 -0.118 0.000 0.890 97 D CB 0.555 41.345 40.800 -0.016 0.000 0.906 97 D HN 0.197 nan 8.370 nan 0.000 0.530 98 I N 1.926 122.339 120.570 -0.262 0.000 2.365 98 I HA 0.114 4.283 4.170 -0.002 0.000 0.291 98 I C 0.565 176.521 176.117 -0.267 0.000 1.004 98 I CA -0.253 60.916 61.300 -0.219 0.000 1.311 98 I CB 0.795 38.768 38.000 -0.046 0.000 1.401 98 I HN -0.084 nan 8.210 nan 0.000 0.491 99 H N 3.484 122.659 119.070 0.174 0.000 2.710 99 H HA 0.355 4.910 4.556 -0.001 0.000 0.361 99 H C -0.086 175.322 175.328 0.134 0.000 1.175 99 H CA -0.660 55.500 56.048 0.187 0.000 1.206 99 H CB 1.355 31.194 29.762 0.127 0.000 1.750 99 H HN 0.394 nan 8.280 nan 0.000 0.553 100 T N 1.777 116.488 114.554 0.261 0.000 2.934 100 T HA 0.025 4.374 4.350 -0.002 0.000 0.306 100 T C 0.903 175.683 174.700 0.133 0.000 1.042 100 T CA 0.340 62.535 62.100 0.159 0.000 1.145 100 T CB 0.271 69.211 68.868 0.121 0.000 0.982 100 T HN 0.617 nan 8.240 nan 0.000 0.544 101 R N -0.484 120.081 120.500 0.108 0.000 3.653 101 R HA -0.129 4.210 4.340 -0.002 0.000 0.485 101 R C -0.629 175.723 176.300 0.086 0.000 0.840 101 R CA 0.916 57.072 56.100 0.094 0.000 1.409 101 R CB -1.464 28.888 30.300 0.086 0.000 2.089 101 R HN 0.601 nan 8.270 nan 0.000 0.482 102 D N 0.880 121.337 120.400 0.096 0.000 2.414 102 D HA 0.264 4.903 4.640 -0.002 0.000 0.242 102 D C 0.321 176.651 176.300 0.049 0.000 1.129 102 D CA 0.328 54.375 54.000 0.079 0.000 0.885 102 D CB 0.542 41.394 40.800 0.087 0.000 1.198 102 D HN 0.106 nan 8.370 nan 0.000 0.437 103 I N 1.967 122.554 120.570 0.029 0.000 2.385 103 I HA 0.267 4.436 4.170 -0.002 0.000 0.294 103 I C -0.383 175.727 176.117 -0.011 0.000 0.988 103 I CA -0.737 60.560 61.300 -0.004 0.000 1.265 103 I CB 1.271 39.258 38.000 -0.022 0.000 1.388 103 I HN -0.040 nan 8.210 nan 0.000 0.480 104 V N 7.375 127.260 119.914 -0.047 0.000 2.604 104 V HA 0.459 4.578 4.120 -0.002 0.000 0.305 104 V C -0.161 175.840 176.094 -0.155 0.000 1.043 104 V CA -0.534 61.742 62.300 -0.038 0.000 0.888 104 V CB 2.188 34.042 31.823 0.051 0.000 0.995 104 V HN 0.462 nan 8.190 nan 0.000 0.429 105 I N 4.836 125.376 120.570 -0.050 0.000 2.354 105 I HA 0.408 4.578 4.170 -0.002 0.000 0.286 105 I C -0.761 175.440 176.117 0.140 0.000 1.007 105 I CA -0.357 60.910 61.300 -0.055 0.000 1.167 105 I CB 1.150 39.139 38.000 -0.018 0.000 1.320 105 I HN 0.376 nan 8.210 nan 0.000 0.458 106 F N 4.129 124.144 119.950 0.108 0.000 2.495 106 F HA 0.126 4.652 4.527 -0.002 0.000 0.365 106 F C 1.789 177.664 175.800 0.124 0.000 1.090 106 F CA -0.800 57.294 58.000 0.157 0.000 1.235 106 F CB 0.658 39.824 39.000 0.275 0.000 1.119 106 F HN 0.526 nan 8.300 nan 0.000 0.562 107 T N -1.881 112.851 114.554 0.298 0.000 3.010 107 T HA 0.203 4.552 4.350 -0.002 0.000 0.252 107 T C 0.545 175.328 174.700 0.138 0.000 1.047 107 T CA 0.744 62.932 62.100 0.147 0.000 1.140 107 T CB -0.085 68.842 68.868 0.098 0.000 0.885 107 T HN 0.523 nan 8.240 nan 0.000 0.464 108 S N -0.164 115.669 115.700 0.221 0.000 2.672 108 S HA 0.794 5.263 4.470 -0.002 0.000 0.271 108 S C -1.663 173.065 174.600 0.212 0.000 1.171 108 S CA -0.741 57.622 58.200 0.272 0.000 0.817 108 S CB 1.488 64.765 63.200 0.129 0.000 1.150 108 S HN 1.005 nan 8.310 nan 0.000 0.478 109 A N 0.051 122.974 122.820 0.172 0.000 2.408 109 A HA 0.871 5.190 4.320 -0.002 0.000 0.295 109 A C 0.108 177.687 177.584 -0.007 0.000 1.040 109 A CA -0.291 51.720 52.037 -0.044 0.000 0.707 109 A CB 1.041 19.898 19.000 -0.238 0.000 1.235 109 A HN 1.562 nan 8.150 nan 0.000 0.418 110 G N -0.152 108.688 108.800 0.066 0.000 2.522 110 G HA2 0.666 4.625 3.960 -0.002 0.000 0.304 110 G HA3 0.666 4.625 3.960 -0.002 0.000 0.304 110 G C -0.189 174.378 174.900 -0.554 0.000 1.210 110 G CA 0.159 45.281 45.100 0.037 0.000 0.960 110 G HN 1.257 nan 8.290 nan 0.000 0.497 111 T N -2.242 111.990 114.554 -0.536 0.000 2.830 111 T HA 0.288 4.637 4.350 -0.002 0.000 0.322 111 T C -0.081 174.441 174.700 -0.296 0.000 1.501 111 T CA -0.350 61.253 62.100 -0.829 0.000 1.036 111 T CB 0.889 69.476 68.868 -0.468 0.000 1.379 111 T HN 0.713 nan 8.240 nan 0.000 0.493 112 N N 1.157 119.742 118.700 -0.192 0.000 2.234 112 N HA 0.240 4.979 4.740 -0.002 0.000 0.227 112 N C 0.448 175.941 175.510 -0.028 0.000 1.151 112 N CA -0.683 52.388 53.050 0.036 0.000 0.865 112 N CB 0.778 39.368 38.487 0.173 0.000 1.066 112 N HN 0.305 nan 8.380 nan 0.000 0.515 113 S N 0.750 116.393 115.700 -0.094 0.000 2.655 113 S HA 0.175 4.644 4.470 -0.002 0.000 0.265 113 S C 0.818 175.389 174.600 -0.048 0.000 1.240 113 S CA -0.348 57.806 58.200 -0.077 0.000 0.986 113 S CB 1.701 64.831 63.200 -0.117 0.000 0.985 113 S HN 0.291 nan 8.310 nan 0.000 0.562 114 K N 1.065 121.441 120.400 -0.039 0.000 2.402 114 K HA 0.350 4.669 4.320 -0.002 0.000 0.203 114 K C 1.670 178.252 176.600 -0.029 0.000 1.077 114 K CA -0.026 56.247 56.287 -0.024 0.000 1.051 114 K CB -0.034 32.456 32.500 -0.017 0.000 0.907 114 K HN 0.659 nan 8.250 nan 0.000 0.554 115 I N 1.778 122.319 120.570 -0.049 0.000 2.087 115 I HA -0.428 3.741 4.170 -0.002 0.000 0.240 115 I C 1.468 177.548 176.117 -0.062 0.000 1.054 115 I CA 1.871 63.135 61.300 -0.060 0.000 1.311 115 I CB -0.313 37.637 38.000 -0.084 0.000 1.024 115 I HN 0.328 nan 8.210 nan 0.000 0.402 116 N N -0.044 118.612 118.700 -0.074 0.000 2.223 116 N HA -0.152 4.587 4.740 -0.002 0.000 0.185 116 N C 1.889 177.429 175.510 0.051 0.000 1.016 116 N CA 0.701 53.702 53.050 -0.081 0.000 0.863 116 N CB -0.060 38.369 38.487 -0.097 0.000 0.983 116 N HN 0.294 nan 8.380 nan 0.000 0.429 117 R N 0.661 121.198 120.500 0.061 0.000 2.115 117 R HA 0.014 4.353 4.340 -0.002 0.000 0.230 117 R C 1.970 178.297 176.300 0.044 0.000 1.111 117 R CA 0.783 56.934 56.100 0.085 0.000 0.976 117 R CB -0.172 30.153 30.300 0.041 0.000 0.870 117 R HN 0.295 nan 8.270 nan 0.000 0.445 118 I N 0.762 121.340 120.570 0.013 0.000 2.394 118 I HA -0.231 3.939 4.170 -0.002 0.000 0.251 118 I C 1.940 178.065 176.117 0.014 0.000 1.136 118 I CA 1.245 62.543 61.300 -0.002 0.000 1.425 118 I CB -0.049 37.941 38.000 -0.017 0.000 1.079 118 I HN 0.170 nan 8.210 nan 0.000 0.425 119 R N -0.360 120.157 120.500 0.029 0.000 2.254 119 R HA 0.036 4.375 4.340 -0.002 0.000 0.195 119 R C 1.197 177.615 176.300 0.197 0.000 0.957 119 R CA 0.538 56.666 56.100 0.046 0.000 1.024 119 R CB -0.102 30.169 30.300 -0.048 0.000 0.952 119 R HN 0.227 nan 8.270 nan 0.000 0.484 120 F N 1.940 121.901 119.950 0.017 0.000 2.963 120 F HA 0.343 4.870 4.527 -0.001 0.000 0.321 120 F C -0.074 175.759 175.800 0.056 0.000 1.234 120 F CA -0.657 57.411 58.000 0.113 0.000 1.296 120 F CB 0.270 39.429 39.000 0.266 0.000 0.981 120 F HN -0.115 nan 8.300 nan 0.000 0.507 121 M N 1.451 121.001 119.600 -0.084 0.000 2.206 121 M HA -0.315 4.164 4.480 -0.002 0.000 0.197 121 M C 0.211 176.200 176.300 -0.518 0.000 0.375 121 M CA 1.156 56.295 55.300 -0.269 0.000 0.410 121 M CB -1.540 30.892 32.600 -0.281 0.000 1.204 121 M HN 0.437 nan 8.290 nan 0.000 0.932 122 D N -0.191 120.050 120.400 -0.266 0.000 2.751 122 D HA -0.186 4.453 4.640 -0.002 0.000 0.233 122 D C -0.448 175.677 176.300 -0.292 0.000 1.149 122 D CA 1.427 55.286 54.000 -0.235 0.000 0.682 122 D CB -0.150 40.507 40.800 -0.239 0.000 1.068 122 D HN 0.707 nan 8.370 nan 0.000 0.429 123 H N -0.510 118.583 119.070 0.038 0.000 2.771 123 H HA 0.474 5.028 4.556 -0.002 0.000 0.344 123 H C -0.207 175.301 175.328 0.299 0.000 1.260 123 H CA -0.707 55.384 56.048 0.072 0.000 1.276 123 H CB 0.626 30.293 29.762 -0.159 0.000 1.881 123 H HN -0.059 nan 8.280 nan 0.000 0.615 124 D N 0.912 121.572 120.400 0.434 0.000 2.336 124 D HA 0.075 4.714 4.640 -0.002 0.000 0.249 124 D C -0.556 175.978 176.300 0.390 0.000 1.213 124 D CA 0.125 54.324 54.000 0.332 0.000 0.870 124 D CB -0.114 40.797 40.800 0.184 0.000 1.076 124 D HN 0.256 nan 8.370 nan 0.000 0.483 125 Y N 4.387 124.782 120.300 0.159 0.000 2.326 125 Y HA 0.347 4.895 4.550 -0.003 0.000 0.337 125 Y C -1.927 173.907 175.900 -0.110 0.000 1.023 125 Y CA -2.194 55.780 58.100 -0.210 0.000 1.143 125 Y CB 1.295 39.563 38.460 -0.320 0.000 1.183 125 Y HN 0.274 nan 8.280 nan 0.000 0.485 126 P HA 0.216 nan 4.420 nan 0.000 0.262 126 P C -1.049 176.289 177.300 0.063 0.000 1.620 126 P CA -0.209 62.834 63.100 -0.095 0.000 1.089 126 P CB 0.463 32.060 31.700 -0.172 0.000 1.601 127 A N 3.665 126.653 122.820 0.280 0.000 2.618 127 A HA 0.243 4.562 4.320 -0.002 0.000 0.293 127 A C 0.502 178.327 177.584 0.402 0.000 1.413 127 A CA 0.461 52.727 52.037 0.381 0.000 1.074 127 A CB -0.878 18.260 19.000 0.230 0.000 1.087 127 A HN 0.439 nan 8.150 nan 0.000 0.553 128 T N 2.007 116.719 114.554 0.262 0.000 2.859 128 T HA 0.591 4.940 4.350 -0.002 0.000 0.281 128 T C 0.527 175.013 174.700 -0.357 0.000 1.005 128 T CA 0.205 62.333 62.100 0.047 0.000 1.025 128 T CB 1.612 70.462 68.868 -0.029 0.000 0.977 128 T HN 0.895 nan 8.240 nan 0.000 0.458 129 A N 2.393 124.776 122.820 -0.728 0.000 2.371 129 A HA 0.527 4.846 4.320 -0.002 0.000 0.257 129 A C 0.630 177.954 177.584 -0.432 0.000 1.089 129 A CA -0.540 50.798 52.037 -1.165 0.000 0.794 129 A CB 0.050 18.558 19.000 -0.820 0.000 1.029 129 A HN 0.758 nan 8.150 nan 0.000 0.488 130 S N 1.339 116.843 115.700 -0.327 0.000 2.546 130 S HA 0.039 4.508 4.470 -0.002 0.000 0.290 130 S C 0.756 175.336 174.600 -0.034 0.000 1.262 130 S CA -0.120 58.014 58.200 -0.109 0.000 1.083 130 S CB -0.184 62.975 63.200 -0.069 0.000 0.859 130 S HN 0.656 nan 8.310 nan 0.000 0.495 131 F N 3.288 123.175 119.950 -0.106 0.000 2.192 131 F HA -0.192 4.334 4.527 -0.002 0.000 0.301 131 F C 1.649 177.416 175.800 -0.055 0.000 1.079 131 F CA 1.649 59.604 58.000 -0.075 0.000 1.303 131 F CB -0.146 38.819 39.000 -0.059 0.000 1.024 131 F HN 0.558 nan 8.300 nan 0.000 0.494 132 D N -0.234 120.104 120.400 -0.102 0.000 2.097 132 D HA -0.137 4.502 4.640 -0.002 0.000 0.197 132 D C 2.529 178.717 176.300 -0.186 0.000 0.984 132 D CA 1.625 55.525 54.000 -0.168 0.000 0.826 132 D CB -0.503 40.267 40.800 -0.049 0.000 0.973 132 D HN 0.238 nan 8.370 nan 0.000 0.460 133 V N 0.882 120.721 119.914 -0.126 0.000 2.515 133 V HA -0.158 3.961 4.120 -0.002 0.000 0.250 133 V C 2.587 178.601 176.094 -0.133 0.000 1.058 133 V CA 0.836 63.074 62.300 -0.103 0.000 1.064 133 V CB -0.223 31.562 31.823 -0.064 0.000 0.675 133 V HN 0.044 nan 8.190 nan 0.000 0.461 134 V N -1.701 118.109 119.914 -0.173 0.000 2.548 134 V HA -0.232 3.887 4.120 -0.002 0.000 0.249 134 V C 2.435 178.392 176.094 -0.227 0.000 1.055 134 V CA 1.862 64.067 62.300 -0.158 0.000 1.065 134 V CB -0.585 31.173 31.823 -0.107 0.000 0.681 134 V HN 0.621 nan 8.190 nan 0.000 0.462 135 C N 0.145 119.213 119.300 -0.387 0.000 2.476 135 C HA 0.035 4.494 4.460 -0.002 0.000 0.278 135 C C 3.128 177.991 174.990 -0.211 0.000 1.274 135 C CA 0.781 59.571 59.018 -0.380 0.000 1.713 135 C CB -1.011 26.386 27.740 -0.572 0.000 2.039 135 C HN 0.610 nan 8.230 nan 0.000 0.484 136 A N 0.060 122.774 122.820 -0.178 0.000 1.940 136 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 136 A C 2.085 179.614 177.584 -0.092 0.000 1.176 136 A CA 1.593 53.563 52.037 -0.111 0.000 0.631 136 A CB -0.605 18.341 19.000 -0.089 0.000 0.814 136 A HN 0.632 nan 8.150 nan 0.000 0.446 137 L N -0.885 120.279 121.223 -0.099 0.000 2.027 137 L HA -0.132 4.207 4.340 -0.002 0.000 0.206 137 L C 2.547 179.373 176.870 -0.074 0.000 1.074 137 L CA 1.052 55.842 54.840 -0.083 0.000 0.745 137 L CB -0.509 41.501 42.059 -0.081 0.000 0.898 137 L HN 0.243 nan 8.230 nan 0.000 0.433 138 V N -0.306 119.561 119.914 -0.079 0.000 2.427 138 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 138 V C 2.125 178.186 176.094 -0.054 0.000 1.051 138 V CA 1.729 63.993 62.300 -0.060 0.000 1.048 138 V CB -0.495 31.292 31.823 -0.061 0.000 0.666 138 V HN 0.437 nan 8.190 nan 0.000 0.456 139 D N 0.522 120.883 120.400 -0.066 0.000 2.097 139 D HA -0.143 4.496 4.640 -0.002 0.000 0.195 139 D C 2.273 178.551 176.300 -0.036 0.000 0.989 139 D CA 1.727 55.697 54.000 -0.050 0.000 0.827 139 D CB -0.294 40.472 40.800 -0.057 0.000 0.966 139 D HN 0.430 nan 8.370 nan 0.000 0.456 140 A N 1.216 124.012 122.820 -0.041 0.000 1.908 140 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 140 A C 2.330 179.898 177.584 -0.027 0.000 1.181 140 A CA 2.461 54.480 52.037 -0.030 0.000 0.627 140 A CB -0.674 18.302 19.000 -0.040 0.000 0.818 140 A HN 0.259 nan 8.150 nan 0.000 0.445 141 A N -0.451 122.348 122.820 -0.034 0.000 1.873 141 A HA -0.140 4.179 4.320 -0.002 0.000 0.215 141 A C 2.130 179.704 177.584 -0.016 0.000 1.186 141 A CA 1.788 53.809 52.037 -0.027 0.000 0.616 141 A CB -0.426 18.557 19.000 -0.029 0.000 0.823 141 A HN 0.532 nan 8.150 nan 0.000 0.442 142 K N -0.528 119.862 120.400 -0.017 0.000 2.009 142 K HA -0.150 4.169 4.320 -0.002 0.000 0.210 142 K C 2.072 178.668 176.600 -0.007 0.000 1.049 142 K CA 1.468 57.748 56.287 -0.011 0.000 0.929 142 K CB -0.159 32.334 32.500 -0.013 0.000 0.714 142 K HN 0.366 nan 8.250 nan 0.000 0.440 143 E N 0.948 121.143 120.200 -0.008 0.000 2.058 143 E HA -0.170 4.180 4.350 -0.002 0.000 0.194 143 E C 2.022 178.622 176.600 0.001 0.000 0.997 143 E CA 1.158 57.556 56.400 -0.003 0.000 0.801 143 E CB -0.216 29.483 29.700 -0.002 0.000 0.746 143 E HN 0.318 nan 8.360 nan 0.000 0.450 144 L N 0.296 121.519 121.223 0.001 0.000 2.465 144 L HA -0.043 4.296 4.340 -0.002 0.000 0.224 144 L C 0.514 177.387 176.870 0.004 0.000 1.145 144 L CA 0.201 55.044 54.840 0.005 0.000 0.834 144 L CB -0.606 41.455 42.059 0.003 0.000 0.944 144 L HN 0.167 nan 8.230 nan 0.000 0.451 145 N N 0.625 119.326 118.700 0.001 0.000 2.727 145 N HA -0.216 4.523 4.740 -0.002 0.000 0.251 145 N C -0.669 174.843 175.510 0.004 0.000 1.040 145 N CA 0.321 53.373 53.050 0.003 0.000 0.712 145 N CB -1.042 37.448 38.487 0.005 0.000 0.912 145 N HN 0.318 nan 8.380 nan 0.000 0.545 146 I N 0.871 121.441 120.570 0.001 0.000 2.359 146 I HA 0.345 4.514 4.170 -0.002 0.000 0.284 146 I C -1.857 174.261 176.117 0.002 0.000 1.018 146 I CA -2.005 59.296 61.300 0.002 0.000 1.173 146 I CB 1.369 39.366 38.000 -0.005 0.000 1.326 146 I HN 0.045 nan 8.210 nan 0.000 0.462 147 P HA 0.174 nan 4.420 nan 0.000 0.265 147 P C -0.818 176.488 177.300 0.011 0.000 1.187 147 P CA 0.041 63.150 63.100 0.014 0.000 0.766 147 P CB 0.660 32.374 31.700 0.024 0.000 0.820 148 A N 1.984 124.810 122.820 0.010 0.000 2.577 148 A HA 0.565 4.885 4.320 -0.002 0.000 0.297 148 A C -1.286 176.307 177.584 0.015 0.000 1.060 148 A CA -0.795 51.246 52.037 0.007 0.000 0.697 148 A CB 1.106 20.099 19.000 -0.012 0.000 1.281 148 A HN 0.298 nan 8.150 nan 0.000 0.402 149 K N 0.221 120.636 120.400 0.024 0.000 2.118 149 K HA 0.679 4.998 4.320 -0.002 0.000 0.267 149 K C -0.705 175.926 176.600 0.051 0.000 0.991 149 K CA -0.377 55.932 56.287 0.036 0.000 0.916 149 K CB 1.703 34.230 32.500 0.044 0.000 1.041 149 K HN 0.419 nan 8.250 nan 0.000 0.455 150 V N 1.798 121.745 119.914 0.055 0.000 2.444 150 V HA 0.867 4.986 4.120 -0.002 0.000 0.294 150 V C 0.259 176.407 176.094 0.089 0.000 1.022 150 V CA -0.337 62.009 62.300 0.077 0.000 0.850 150 V CB 1.211 33.065 31.823 0.052 0.000 0.992 150 V HN 0.915 nan 8.190 nan 0.000 0.426 151 G N 4.143 113.028 108.800 0.142 0.000 2.335 151 G HA2 0.286 4.245 3.960 -0.002 0.000 0.291 151 G HA3 0.286 4.245 3.960 -0.002 0.000 0.291 151 G C -1.395 173.571 174.900 0.110 0.000 1.261 151 G CA -1.012 44.145 45.100 0.095 0.000 0.871 151 G HN 0.498 nan 8.290 nan 0.000 0.491 152 K N -0.107 120.272 120.400 -0.035 0.000 2.382 152 K HA 0.492 4.811 4.320 -0.002 0.000 0.275 152 K C 0.411 176.937 176.600 -0.124 0.000 1.009 152 K CA 0.447 56.653 56.287 -0.135 0.000 0.970 152 K CB 1.134 33.335 32.500 -0.498 0.000 0.934 152 K HN 0.716 nan 8.250 nan 0.000 0.479 153 G N 1.232 109.812 108.800 -0.367 0.000 2.685 153 G HA2 0.631 4.590 3.960 -0.002 0.000 0.298 153 G HA3 0.631 4.590 3.960 -0.002 0.000 0.298 153 G C -1.844 172.979 174.900 -0.128 0.000 1.277 153 G CA -0.542 44.098 45.100 -0.768 0.000 0.986 153 G HN 0.437 nan 8.290 nan 0.000 0.487 154 F N 0.476 120.266 119.950 -0.267 0.000 2.539 154 F HA 0.583 5.110 4.527 -0.001 0.000 0.318 154 F C -0.096 175.603 175.800 -0.168 0.000 1.135 154 F CA -0.785 57.108 58.000 -0.177 0.000 0.915 154 F CB 2.442 41.303 39.000 -0.233 0.000 1.176 154 F HN 0.282 nan 8.300 nan 0.000 0.440 155 S N 4.010 119.295 115.700 -0.692 0.000 2.434 155 S HA 0.237 4.706 4.470 -0.002 0.000 0.318 155 S C -0.023 174.209 174.600 -0.614 0.000 1.062 155 S CA -0.388 57.529 58.200 -0.470 0.000 1.116 155 S CB 0.810 63.773 63.200 -0.394 0.000 0.977 155 S HN 0.701 nan 8.310 nan 0.000 0.480 156 T N 1.558 115.970 114.554 -0.236 0.000 2.909 156 T HA 0.196 4.545 4.350 -0.002 0.000 0.289 156 T C 0.581 175.258 174.700 -0.039 0.000 1.005 156 T CA -0.461 61.615 62.100 -0.039 0.000 1.084 156 T CB 0.749 69.725 68.868 0.180 0.000 0.975 156 T HN 0.386 nan 8.240 nan 0.000 0.509 157 D N 1.691 122.084 120.400 -0.010 0.000 2.327 157 D HA 0.168 4.807 4.640 -0.002 0.000 0.205 157 D C -0.104 176.226 176.300 0.049 0.000 0.989 157 D CA 0.434 54.434 54.000 -0.000 0.000 0.873 157 D CB 0.200 40.995 40.800 -0.009 0.000 0.955 157 D HN 0.218 nan 8.370 nan 0.000 0.515 158 L N 1.632 122.898 121.223 0.071 0.000 2.283 158 L HA 0.204 4.543 4.340 -0.002 0.000 0.281 158 L C 0.760 177.681 176.870 0.084 0.000 1.033 158 L CA -0.361 54.537 54.840 0.097 0.000 0.848 158 L CB 0.304 42.417 42.059 0.090 0.000 1.226 158 L HN -0.044 nan 8.230 nan 0.000 0.429 159 F N 4.201 124.104 119.950 -0.079 0.000 2.069 159 F HA -0.163 4.363 4.527 -0.002 0.000 0.298 159 F C 0.575 176.207 175.800 -0.280 0.000 1.113 159 F CA 1.319 59.183 58.000 -0.226 0.000 1.214 159 F CB 0.049 38.810 39.000 -0.398 0.000 0.978 159 F HN 0.340 nan 8.300 nan 0.000 0.474 160 Y N 1.748 122.214 120.300 0.277 0.000 2.650 160 Y HA 0.173 4.722 4.550 -0.002 0.000 0.343 160 Y C 0.109 176.042 175.900 0.056 0.000 1.078 160 Y CA -0.985 57.200 58.100 0.141 0.000 1.356 160 Y CB -0.542 38.034 38.460 0.193 0.000 1.204 160 Y HN -0.040 nan 8.280 nan 0.000 0.508 161 N N 4.603 123.352 118.700 0.081 0.000 2.411 161 N HA 0.106 4.845 4.740 -0.002 0.000 0.259 161 N C -1.741 173.798 175.510 0.048 0.000 1.103 161 N CA -1.620 51.458 53.050 0.046 0.000 0.954 161 N CB 1.439 39.913 38.487 -0.022 0.000 1.085 161 N HN 0.319 nan 8.380 nan 0.000 0.485 162 P HA -0.075 nan 4.420 nan 0.000 0.218 162 P C -0.295 177.013 177.300 0.014 0.000 1.149 162 P CA 1.125 64.247 63.100 0.037 0.000 0.817 162 P CB 0.257 31.979 31.700 0.036 0.000 0.785 163 Q N -0.003 119.798 119.800 0.001 0.000 3.004 163 Q HA 0.063 4.402 4.340 -0.002 0.000 0.256 163 Q C 0.949 176.927 176.000 -0.036 0.000 1.387 163 Q CA 0.184 55.976 55.803 -0.019 0.000 0.962 163 Q CB -0.401 28.320 28.738 -0.029 0.000 1.676 163 Q HN 0.313 nan 8.270 nan 0.000 0.568 164 T N -2.112 112.429 114.554 -0.021 0.000 2.946 164 T HA -0.202 4.147 4.350 -0.002 0.000 0.271 164 T C 1.179 175.857 174.700 -0.037 0.000 1.104 164 T CA 1.198 63.283 62.100 -0.025 0.000 1.114 164 T CB 0.086 68.950 68.868 -0.006 0.000 0.867 164 T HN 0.484 nan 8.240 nan 0.000 0.513 165 E N 0.060 120.237 120.200 -0.039 0.000 2.299 165 E HA 0.140 4.489 4.350 -0.002 0.000 0.193 165 E C 1.890 178.447 176.600 -0.073 0.000 0.998 165 E CA 0.107 56.482 56.400 -0.041 0.000 0.851 165 E CB -0.147 29.537 29.700 -0.027 0.000 0.795 165 E HN 0.342 nan 8.360 nan 0.000 0.492 166 L N 1.485 122.641 121.223 -0.111 0.000 1.990 166 L HA -0.238 4.101 4.340 -0.002 0.000 0.213 166 L C 2.282 179.013 176.870 -0.231 0.000 1.072 166 L CA 2.138 56.860 54.840 -0.197 0.000 0.755 166 L CB -0.663 41.237 42.059 -0.265 0.000 0.889 166 L HN 0.051 nan 8.230 nan 0.000 0.432 167 A N -1.187 121.516 122.820 -0.195 0.000 1.869 167 A HA -0.331 3.988 4.320 -0.002 0.000 0.218 167 A C 2.210 179.733 177.584 -0.101 0.000 1.203 167 A CA 2.186 54.123 52.037 -0.166 0.000 0.638 167 A CB -0.860 18.078 19.000 -0.103 0.000 0.831 167 A HN 0.625 nan 8.150 nan 0.000 0.450 168 Q N -0.716 119.049 119.800 -0.058 0.000 2.096 168 Q HA -0.131 4.208 4.340 -0.002 0.000 0.204 168 Q C 2.204 178.192 176.000 -0.019 0.000 0.982 168 Q CA 1.282 57.072 55.803 -0.023 0.000 0.850 168 Q CB -0.530 28.200 28.738 -0.013 0.000 0.901 168 Q HN 0.740 nan 8.270 nan 0.000 0.422 169 L N -0.080 121.126 121.223 -0.028 0.000 2.046 169 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 169 L C 2.376 179.314 176.870 0.114 0.000 1.077 169 L CA 1.085 55.951 54.840 0.043 0.000 0.747 169 L CB -0.218 41.850 42.059 0.015 0.000 0.896 169 L HN 0.317 nan 8.230 nan 0.000 0.432 170 M N -0.910 118.664 119.600 -0.043 0.000 2.159 170 M HA -0.247 4.232 4.480 -0.002 0.000 0.263 170 M C 1.898 178.321 176.300 0.206 0.000 1.063 170 M CA 1.783 57.083 55.300 0.001 0.000 1.110 170 M CB -0.750 31.622 32.600 -0.380 0.000 1.374 170 M HN 0.302 nan 8.290 nan 0.000 0.411 171 N N 0.996 119.737 118.700 0.069 0.000 2.120 171 N HA -0.137 4.602 4.740 -0.002 0.000 0.188 171 N C 1.410 176.870 175.510 -0.082 0.000 1.024 171 N CA 1.497 54.581 53.050 0.057 0.000 0.852 171 N CB -0.022 38.496 38.487 0.052 0.000 1.003 171 N HN 0.249 nan 8.380 nan 0.000 0.424 172 K N -1.150 119.176 120.400 -0.124 0.000 2.103 172 K HA -0.097 4.222 4.320 -0.002 0.000 0.207 172 K C 0.916 177.117 176.600 -0.666 0.000 1.048 172 K CA 1.056 57.128 56.287 -0.360 0.000 0.930 172 K CB -0.182 32.136 32.500 -0.302 0.000 0.716 172 K HN 0.230 nan 8.250 nan 0.000 0.444 173 F N 0.288 120.134 119.950 -0.174 0.000 2.732 173 F HA 0.085 4.612 4.527 -0.001 0.000 0.303 173 F C -0.060 175.682 175.800 -0.098 0.000 1.110 173 F CA 0.119 58.061 58.000 -0.096 0.000 1.355 173 F CB -0.046 39.061 39.000 0.178 0.000 1.081 173 F HN 0.104 nan 8.300 nan 0.000 0.565 174 H N -1.499 117.676 119.070 0.174 0.000 2.756 174 H HA -0.205 4.350 4.556 -0.002 0.000 0.315 174 H C -0.212 175.151 175.328 0.057 0.000 1.210 174 H CA 0.063 56.165 56.048 0.090 0.000 1.150 174 H CB -2.446 27.326 29.762 0.016 0.000 1.463 174 H HN 0.126 nan 8.280 nan 0.000 0.427 175 F N 0.186 120.209 119.950 0.121 0.000 2.484 175 F HA 0.021 4.547 4.527 -0.002 0.000 0.360 175 F C 1.702 177.539 175.800 0.062 0.000 1.101 175 F CA -0.442 57.603 58.000 0.075 0.000 1.251 175 F CB 0.601 39.612 39.000 0.018 0.000 1.132 175 F HN -0.033 nan 8.300 nan 0.000 0.570 176 L N 2.797 124.129 121.223 0.182 0.000 2.007 176 L HA 0.123 4.462 4.340 -0.002 0.000 0.205 176 L C 1.038 177.994 176.870 0.143 0.000 1.073 176 L CA 1.451 56.385 54.840 0.157 0.000 0.744 176 L CB -0.943 41.228 42.059 0.187 0.000 0.898 176 L HN 0.686 nan 8.230 nan 0.000 0.435 177 A N -2.068 120.869 122.820 0.195 0.000 2.588 177 A HA 0.668 4.987 4.320 -0.002 0.000 0.290 177 A C -1.594 176.080 177.584 0.149 0.000 1.136 177 A CA -0.362 51.774 52.037 0.164 0.000 0.681 177 A CB 1.443 20.605 19.000 0.270 0.000 1.282 177 A HN -0.173 nan 8.150 nan 0.000 0.421 178 V N 0.620 120.605 119.914 0.119 0.000 2.656 178 V HA 0.782 4.901 4.120 -0.002 0.000 0.307 178 V C -0.512 175.663 176.094 0.136 0.000 1.051 178 V CA 0.023 62.398 62.300 0.124 0.000 0.893 178 V CB 1.497 33.361 31.823 0.069 0.000 0.999 178 V HN 1.266 nan 8.190 nan 0.000 0.426 179 E N 5.696 125.977 120.200 0.135 0.000 2.490 179 E HA 0.608 4.957 4.350 -0.002 0.000 0.176 179 E C -0.529 176.109 176.600 0.063 0.000 0.781 179 E CA -0.720 55.763 56.400 0.138 0.000 0.911 179 E CB 1.281 31.119 29.700 0.230 0.000 2.014 179 E HN 0.438 nan 8.360 nan 0.000 0.388 180 M N -0.458 119.171 119.600 0.047 0.000 3.340 180 M HA 0.329 4.808 4.480 -0.002 0.000 0.471 180 M C -0.631 175.623 176.300 -0.076 0.000 1.550 180 M CA 0.227 55.520 55.300 -0.013 0.000 0.754 180 M CB 0.872 33.501 32.600 0.049 0.000 1.485 180 M HN 0.451 nan 8.290 nan 0.000 0.530 181 E N -1.123 119.004 120.200 -0.123 0.000 2.783 181 E HA 0.199 4.548 4.350 -0.002 0.000 0.205 181 E C 1.524 177.941 176.600 -0.305 0.000 0.955 181 E CA 0.372 56.635 56.400 -0.228 0.000 1.594 181 E CB 0.264 29.747 29.700 -0.362 0.000 1.686 181 E HN 0.071 nan 8.360 nan 0.000 0.902 182 S N 1.583 117.092 115.700 -0.319 0.000 2.380 182 S HA -0.339 4.130 4.470 -0.002 0.000 0.229 182 S C 2.175 176.286 174.600 -0.815 0.000 1.050 182 S CA 1.821 59.623 58.200 -0.663 0.000 1.100 182 S CB -0.669 62.213 63.200 -0.530 0.000 0.984 182 S HN 0.430 nan 8.310 nan 0.000 0.434 183 A N 1.170 123.684 122.820 -0.511 0.000 1.958 183 A HA -0.062 4.257 4.320 -0.002 0.000 0.221 183 A C 2.298 179.732 177.584 -0.251 0.000 1.178 183 A CA 2.038 53.872 52.037 -0.338 0.000 0.642 183 A CB -1.361 17.461 19.000 -0.296 0.000 0.816 183 A HN 0.579 nan 8.150 nan 0.000 0.453 184 G N -0.961 107.687 108.800 -0.253 0.000 2.408 184 G HA2 -0.026 3.934 3.960 -0.002 0.000 0.215 184 G HA3 -0.026 3.934 3.960 -0.002 0.000 0.215 184 G C 1.519 176.340 174.900 -0.132 0.000 1.156 184 G CA 0.670 45.663 45.100 -0.180 0.000 0.793 184 G HN 0.390 nan 8.290 nan 0.000 0.535 185 L N -0.083 121.035 121.223 -0.175 0.000 1.976 185 L HA -0.010 4.329 4.340 -0.002 0.000 0.209 185 L C 2.758 179.737 176.870 0.182 0.000 1.071 185 L CA 1.686 56.505 54.840 -0.035 0.000 0.746 185 L CB -0.670 41.325 42.059 -0.106 0.000 0.890 185 L HN 0.303 nan 8.230 nan 0.000 0.432 186 F N 0.383 120.363 119.950 0.050 0.000 2.063 186 F HA -0.266 4.260 4.527 -0.002 0.000 0.298 186 F C 0.059 175.891 175.800 0.052 0.000 1.109 186 F CA 1.035 59.078 58.000 0.071 0.000 1.212 186 F CB -1.973 37.076 39.000 0.081 0.000 0.973 186 F HN 0.250 nan 8.300 nan 0.000 0.480 187 P HA -0.173 nan 4.420 nan 0.000 0.216 187 P C 1.587 178.879 177.300 -0.013 0.000 1.150 187 P CA 1.479 64.534 63.100 -0.073 0.000 0.837 187 P CB -0.118 31.252 31.700 -0.549 0.000 0.786 188 I N -0.712 119.898 120.570 0.065 0.000 2.226 188 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 188 I C 2.295 178.535 176.117 0.206 0.000 1.100 188 I CA 1.497 62.907 61.300 0.183 0.000 1.374 188 I CB -0.868 37.295 38.000 0.271 0.000 1.057 188 I HN -0.065 nan 8.210 nan 0.000 0.413 189 A N 0.664 123.572 122.820 0.146 0.000 1.883 189 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 189 A C 2.008 179.515 177.584 -0.128 0.000 1.186 189 A CA 2.079 54.008 52.037 -0.179 0.000 0.624 189 A CB -0.628 18.396 19.000 0.039 0.000 0.822 189 A HN 0.363 nan 8.150 nan 0.000 0.444 190 D N -0.388 120.012 120.400 0.000 0.000 2.092 190 D HA -0.167 4.472 4.640 -0.002 0.000 0.193 190 D C 1.873 178.148 176.300 -0.042 0.000 0.994 190 D CA 1.598 55.602 54.000 0.007 0.000 0.828 190 D CB -0.526 40.337 40.800 0.106 0.000 0.963 190 D HN 0.330 nan 8.370 nan 0.000 0.450 191 L N 0.081 121.263 121.223 -0.068 0.000 2.081 191 L HA -0.220 4.119 4.340 -0.002 0.000 0.212 191 L C 1.450 178.099 176.870 -0.369 0.000 1.080 191 L CA 1.653 56.369 54.840 -0.206 0.000 0.754 191 L CB -0.582 41.320 42.059 -0.261 0.000 0.893 191 L HN 0.078 nan 8.230 nan 0.000 0.433 192 Y N -0.173 120.046 120.300 -0.136 0.000 2.532 192 Y HA 0.384 4.934 4.550 0.000 0.000 0.283 192 Y C 1.719 177.520 175.900 -0.165 0.000 1.181 192 Y CA 0.048 58.055 58.100 -0.156 0.000 1.256 192 Y CB -0.380 37.933 38.460 -0.245 0.000 1.112 192 Y HN 0.230 nan 8.280 nan 0.000 0.521 193 G N 0.561 109.329 108.800 -0.054 0.000 2.296 193 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.282 193 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.282 193 G C 0.448 175.314 174.900 -0.057 0.000 1.014 193 G CA 0.410 45.485 45.100 -0.041 0.000 0.812 193 G HN 0.638 nan 8.290 nan 0.000 0.508 194 A N -0.938 121.791 122.820 -0.152 0.000 2.624 194 A HA 0.979 5.298 4.320 -0.002 0.000 0.267 194 A C 0.533 178.041 177.584 -0.127 0.000 1.282 194 A CA -0.641 51.283 52.037 -0.188 0.000 0.934 194 A CB 0.999 19.700 19.000 -0.499 0.000 1.510 194 A HN 0.466 nan 8.150 nan 0.000 0.477 195 R N -1.369 119.115 120.500 -0.026 0.000 2.670 195 R HA 0.684 5.023 4.340 -0.002 0.000 0.289 195 R C -0.870 175.520 176.300 0.149 0.000 0.965 195 R CA -0.344 55.779 56.100 0.038 0.000 0.899 195 R CB 2.237 32.559 30.300 0.037 0.000 1.173 195 R HN 0.909 nan 8.270 nan 0.000 0.456 196 A N 0.877 123.765 122.820 0.113 0.000 2.515 196 A HA 0.929 5.248 4.320 -0.002 0.000 0.296 196 A C -0.923 176.702 177.584 0.069 0.000 1.094 196 A CA -0.655 51.510 52.037 0.213 0.000 0.718 196 A CB 2.308 21.558 19.000 0.416 0.000 1.307 196 A HN 0.782 nan 8.150 nan 0.000 0.408 197 G N -1.476 107.455 108.800 0.219 0.000 2.623 197 G HA2 0.588 4.547 3.960 -0.002 0.000 0.290 197 G HA3 0.588 4.547 3.960 -0.002 0.000 0.290 197 G C -1.590 173.503 174.900 0.321 0.000 1.437 197 G CA 0.186 45.380 45.100 0.157 0.000 0.798 197 G HN 1.835 nan 8.290 nan 0.000 0.488 198 C N 0.509 119.977 119.300 0.279 0.000 2.880 198 C HA 0.860 5.319 4.460 -0.002 0.000 0.320 198 C C -1.136 173.773 174.990 -0.135 0.000 1.176 198 C CA -0.589 58.504 59.018 0.124 0.000 1.390 198 C CB 0.453 28.353 27.740 0.266 0.000 1.846 198 C HN 0.962 nan 8.230 nan 0.000 0.478 199 I N 5.656 126.091 120.570 -0.224 0.000 2.571 199 I HA 0.607 4.777 4.170 -0.002 0.000 0.286 199 I C -0.864 175.084 176.117 -0.281 0.000 1.134 199 I CA 0.061 61.190 61.300 -0.285 0.000 1.052 199 I CB 0.935 38.830 38.000 -0.176 0.000 1.237 199 I HN 0.800 nan 8.210 nan 0.000 0.435 200 C N 3.903 122.991 119.300 -0.355 0.000 2.614 200 C HA 0.658 5.117 4.460 -0.002 0.000 0.320 200 C C 0.293 175.225 174.990 -0.096 0.000 1.200 200 C CA -0.474 58.427 59.018 -0.194 0.000 1.700 200 C CB 1.879 29.505 27.740 -0.190 0.000 2.275 200 C HN 0.724 nan 8.230 nan 0.000 0.492 201 T N 1.309 115.859 114.554 -0.006 0.000 2.749 201 T HA 0.412 4.761 4.350 -0.002 0.000 0.287 201 T C -0.408 174.330 174.700 0.064 0.000 0.970 201 T CA -0.206 61.917 62.100 0.039 0.000 0.980 201 T CB 0.295 69.221 68.868 0.096 0.000 0.924 201 T HN 0.493 nan 8.240 nan 0.000 0.456 202 V N 6.711 126.661 119.914 0.061 0.000 2.420 202 V HA 0.044 4.163 4.120 -0.002 0.000 0.274 202 V C 1.756 177.901 176.094 0.085 0.000 1.003 202 V CA 0.747 63.087 62.300 0.068 0.000 1.092 202 V CB -0.058 31.800 31.823 0.059 0.000 1.002 202 V HN 1.097 nan 8.190 nan 0.000 0.473 203 S N 2.196 117.950 115.700 0.090 0.000 2.496 203 S HA 0.072 4.541 4.470 -0.002 0.000 0.224 203 S C 0.368 175.043 174.600 0.125 0.000 0.996 203 S CA 0.421 58.683 58.200 0.102 0.000 0.927 203 S CB 0.153 63.411 63.200 0.097 0.000 0.774 203 S HN 0.813 nan 8.310 nan 0.000 0.524 204 D N -1.288 119.182 120.400 0.116 0.000 2.710 204 D HA 0.280 4.920 4.640 -0.002 0.000 0.276 204 D C -2.029 174.331 176.300 0.101 0.000 1.267 204 D CA -0.550 53.546 54.000 0.160 0.000 0.772 204 D CB 0.799 41.720 40.800 0.202 0.000 1.299 204 D HN 0.084 nan 8.370 nan 0.000 0.421 205 H N 1.560 120.657 119.070 0.047 0.000 2.481 205 H HA 0.347 4.902 4.556 -0.001 0.000 0.333 205 H C 0.955 176.236 175.328 -0.079 0.000 1.066 205 H CA -0.441 55.562 56.048 -0.076 0.000 1.209 205 H CB 1.315 30.934 29.762 -0.238 0.000 1.445 205 H HN 0.540 nan 8.280 nan 0.000 0.488 206 I N 2.030 122.606 120.570 0.009 0.000 2.617 206 I HA -0.055 4.114 4.170 -0.002 0.000 0.256 206 I C 0.827 177.003 176.117 0.099 0.000 1.167 206 I CA 0.815 62.130 61.300 0.025 0.000 1.469 206 I CB 0.133 38.084 38.000 -0.081 0.000 1.098 206 I HN 0.358 nan 8.210 nan 0.000 0.436 207 L N 1.383 122.741 121.223 0.224 0.000 2.599 207 L HA 0.137 4.476 4.340 -0.002 0.000 0.230 207 L C -0.547 176.369 176.870 0.077 0.000 1.141 207 L CA 0.104 55.014 54.840 0.118 0.000 0.877 207 L CB -0.711 41.448 42.059 0.166 0.000 1.009 207 L HN 0.665 nan 8.230 nan 0.000 0.447 208 H N -4.692 114.440 119.070 0.104 0.000 3.704 208 H HA 0.121 4.677 4.556 -0.001 0.000 0.456 208 H C -0.807 174.576 175.328 0.092 0.000 1.737 208 H CA -1.061 55.011 56.048 0.039 0.000 1.659 208 H CB -0.830 28.894 29.762 -0.064 0.000 2.935 208 H HN 0.041 nan 8.280 nan 0.000 0.408 209 H N 2.236 121.402 119.070 0.159 0.000 2.929 209 H HA 0.319 4.874 4.556 -0.002 0.000 0.317 209 H C -0.058 175.381 175.328 0.184 0.000 1.031 209 H CA 0.641 56.776 56.048 0.144 0.000 1.466 209 H CB 0.787 30.613 29.762 0.106 0.000 1.482 209 H HN 0.759 nan 8.280 nan 0.000 0.561 217 R N 1.129 121.663 120.500 0.057 0.000 2.200 217 R HA 0.035 4.374 4.340 -0.002 0.000 0.234 217 R C 1.869 178.227 176.300 0.097 0.000 1.127 217 R CA 1.360 57.502 56.100 0.071 0.000 0.989 217 R CB -0.364 29.970 30.300 0.057 0.000 0.869 217 R HN 0.032 nan 8.270 nan 0.000 0.459 218 Q N 1.331 121.185 119.800 0.089 0.000 2.123 218 Q HA -0.028 4.311 4.340 -0.002 0.000 0.199 218 Q C 1.483 177.596 176.000 0.188 0.000 0.966 218 Q CA 1.385 57.272 55.803 0.140 0.000 0.845 218 Q CB -0.286 28.508 28.738 0.093 0.000 0.907 218 Q HN 0.636 nan 8.270 nan 0.000 0.439 219 N N 0.178 118.951 118.700 0.123 0.000 2.149 219 N HA -0.157 4.582 4.740 -0.002 0.000 0.188 219 N C 1.859 177.431 175.510 0.104 0.000 1.019 219 N CA 1.175 54.286 53.050 0.103 0.000 0.857 219 N CB -0.087 38.442 38.487 0.069 0.000 0.997 219 N HN 0.053 nan 8.380 nan 0.000 0.426 220 S N 0.366 116.133 115.700 0.113 0.000 2.368 220 S HA -0.109 4.360 4.470 -0.002 0.000 0.224 220 S C 1.641 176.307 174.600 0.109 0.000 1.029 220 S CA 0.696 58.953 58.200 0.096 0.000 0.988 220 S CB -0.332 62.928 63.200 0.099 0.000 0.838 220 S HN 0.375 nan 8.310 nan 0.000 0.462 221 F N 1.880 121.842 119.950 0.021 0.000 2.102 221 F HA -0.111 4.415 4.527 -0.002 0.000 0.298 221 F C 2.404 178.215 175.800 0.018 0.000 1.105 221 F CA 1.934 59.939 58.000 0.009 0.000 1.239 221 F CB -0.438 38.572 39.000 0.017 0.000 0.991 221 F HN 0.254 nan 8.300 nan 0.000 0.474 222 Q N 0.276 120.140 119.800 0.106 0.000 2.124 222 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 222 Q C 1.899 177.883 176.000 -0.027 0.000 0.977 222 Q CA 2.095 57.941 55.803 0.073 0.000 0.850 222 Q CB -0.452 28.396 28.738 0.183 0.000 0.901 222 Q HN 0.605 nan 8.270 nan 0.000 0.429 223 N N 0.049 118.738 118.700 -0.019 0.000 2.142 223 N HA -0.135 4.604 4.740 -0.002 0.000 0.186 223 N C 1.804 177.253 175.510 -0.102 0.000 1.023 223 N CA 0.980 54.010 53.050 -0.033 0.000 0.852 223 N CB -0.102 38.383 38.487 -0.004 0.000 0.998 223 N HN 0.238 nan 8.380 nan 0.000 0.424 224 M N 0.384 119.888 119.600 -0.160 0.000 2.117 224 M HA -0.147 4.332 4.480 -0.002 0.000 0.262 224 M C 1.592 177.703 176.300 -0.316 0.000 1.065 224 M CA 1.398 56.568 55.300 -0.217 0.000 1.114 224 M CB 0.034 32.495 32.600 -0.233 0.000 1.361 224 M HN 0.145 nan 8.290 nan 0.000 0.408 225 M N 0.388 119.706 119.600 -0.470 0.000 2.229 225 M HA -0.151 4.328 4.480 -0.002 0.000 0.264 225 M C 1.870 177.963 176.300 -0.345 0.000 1.063 225 M CA 1.623 56.579 55.300 -0.573 0.000 1.114 225 M CB -1.076 30.980 32.600 -0.906 0.000 1.387 225 M HN 0.283 nan 8.290 nan 0.000 0.420 226 K N 0.245 120.547 120.400 -0.163 0.000 2.001 226 K HA -0.029 4.291 4.320 -0.002 0.000 0.208 226 K C 1.973 178.517 176.600 -0.094 0.000 1.048 226 K CA 1.114 57.367 56.287 -0.056 0.000 0.932 226 K CB -0.211 32.299 32.500 0.015 0.000 0.715 226 K HN 0.240 nan 8.250 nan 0.000 0.437 227 I N 1.238 121.746 120.570 -0.103 0.000 2.194 227 I HA -0.343 3.826 4.170 -0.002 0.000 0.246 227 I C 2.509 178.552 176.117 -0.124 0.000 1.093 227 I CA 1.372 62.615 61.300 -0.095 0.000 1.355 227 I CB -0.476 37.467 38.000 -0.095 0.000 1.046 227 I HN 0.205 nan 8.210 nan 0.000 0.413 228 A N 0.902 123.613 122.820 -0.180 0.000 1.872 228 A HA -0.099 4.220 4.320 -0.002 0.000 0.214 228 A C 2.307 179.761 177.584 -0.218 0.000 1.187 228 A CA 1.118 53.038 52.037 -0.195 0.000 0.614 228 A CB -0.790 18.065 19.000 -0.243 0.000 0.826 228 A HN 0.337 nan 8.150 nan 0.000 0.442 229 L N -0.395 120.640 121.223 -0.313 0.000 2.012 229 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 229 L C 2.719 179.432 176.870 -0.263 0.000 1.073 229 L CA 1.444 55.996 54.840 -0.481 0.000 0.748 229 L CB -0.542 40.998 42.059 -0.866 0.000 0.891 229 L HN 0.375 nan 8.230 nan 0.000 0.431 230 E N 0.085 120.228 120.200 -0.095 0.000 2.072 230 E HA -0.188 4.161 4.350 -0.002 0.000 0.191 230 E C 2.288 178.887 176.600 -0.003 0.000 0.985 230 E CA 1.349 57.770 56.400 0.036 0.000 0.801 230 E CB -0.276 29.450 29.700 0.044 0.000 0.750 230 E HN 0.472 nan 8.360 nan 0.000 0.452 231 A N 1.550 124.340 122.820 -0.049 0.000 1.972 231 A HA -0.097 4.222 4.320 -0.002 0.000 0.219 231 A C 2.414 179.975 177.584 -0.039 0.000 1.169 231 A CA 1.962 53.969 52.037 -0.050 0.000 0.635 231 A CB -0.499 18.458 19.000 -0.071 0.000 0.810 231 A HN 0.264 nan 8.150 nan 0.000 0.446 232 A N -0.001 122.788 122.820 -0.053 0.000 1.902 232 A HA -0.049 4.270 4.320 -0.002 0.000 0.217 232 A C 2.013 179.605 177.584 0.012 0.000 1.181 232 A CA 1.537 53.555 52.037 -0.032 0.000 0.623 232 A CB -0.447 18.512 19.000 -0.069 0.000 0.818 232 A HN 0.401 nan 8.150 nan 0.000 0.443 233 I N 0.170 120.766 120.570 0.043 0.000 2.179 233 I HA -0.223 3.946 4.170 -0.002 0.000 0.242 233 I C 2.137 178.279 176.117 0.041 0.000 1.088 233 I CA 1.660 63.007 61.300 0.078 0.000 1.357 233 I CB -1.207 36.871 38.000 0.130 0.000 1.051 233 I HN 0.376 nan 8.210 nan 0.000 0.409 234 K N 0.237 120.650 120.400 0.022 0.000 2.281 234 K HA -0.063 4.256 4.320 -0.002 0.000 0.203 234 K C 0.919 177.518 176.600 -0.001 0.000 1.046 234 K CA 0.642 56.932 56.287 0.005 0.000 0.938 234 K CB -0.051 32.441 32.500 -0.013 0.000 0.737 234 K HN 0.239 nan 8.250 nan 0.000 0.458 235 L N 0.000 121.224 121.223 0.002 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 235 L CA 0.000 54.842 54.840 0.004 0.000 0.813 235 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502