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 1z36_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 0.000 177.609 177.584 0.041 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 2 T N -2.705 111.919 114.554 0.117 0.000 2.926 2 T HA 0.636 4.985 4.350 -0.001 0.000 0.289 2 T C -2.519 172.195 174.700 0.024 0.000 1.054 2 T CA -1.291 60.862 62.100 0.090 0.000 1.015 2 T CB 1.803 70.783 68.868 0.186 0.000 1.167 2 T HN -0.113 nan 8.240 nan 0.000 0.526 3 P HA 0.059 nan 4.420 nan 0.000 0.228 3 P C 0.188 177.165 177.300 -0.538 0.000 1.151 3 P CA 1.018 63.915 63.100 -0.338 0.000 0.770 3 P CB -0.081 31.337 31.700 -0.470 0.000 0.786 4 H N -3.903 115.202 119.070 0.058 0.000 3.058 4 H HA 0.312 4.867 4.556 -0.002 0.000 0.266 4 H C 0.052 175.486 175.328 0.177 0.000 1.135 4 H CA -0.315 55.793 56.048 0.100 0.000 1.174 4 H CB 0.150 29.920 29.762 0.013 0.000 1.581 4 H HN 0.019 nan 8.280 nan 0.000 0.553 5 N N 0.145 118.987 118.700 0.237 0.000 2.454 5 N HA 0.109 4.848 4.740 -0.001 0.000 0.291 5 N C 0.430 176.073 175.510 0.221 0.000 1.079 5 N CA -0.045 53.150 53.050 0.240 0.000 0.893 5 N CB 1.223 39.888 38.487 0.296 0.000 1.512 5 N HN 0.110 nan 8.380 nan 0.000 0.497 6 S N 1.754 117.543 115.700 0.147 0.000 2.470 6 S HA 0.181 4.651 4.470 -0.001 0.000 0.225 6 S C 1.001 175.687 174.600 0.142 0.000 1.006 6 S CA -0.133 58.133 58.200 0.110 0.000 0.934 6 S CB 0.065 63.294 63.200 0.049 0.000 0.778 6 S HN 0.608 nan 8.310 nan 0.000 0.517 7 A N 2.251 125.172 122.820 0.169 0.000 2.429 7 A HA 0.426 4.745 4.320 -0.001 0.000 0.242 7 A C 0.468 178.301 177.584 0.415 0.000 1.088 7 A CA -0.407 51.736 52.037 0.178 0.000 0.784 7 A CB 0.051 19.068 19.000 0.029 0.000 1.038 7 A HN 0.705 nan 8.150 nan 0.000 0.501 8 Q N -0.079 119.914 119.800 0.321 0.000 2.359 8 Q HA 0.623 4.962 4.340 -0.001 0.000 0.275 8 Q C -0.963 175.244 176.000 0.345 0.000 1.082 8 Q CA -1.120 54.853 55.803 0.284 0.000 0.849 8 Q CB 1.093 29.903 28.738 0.120 0.000 1.377 8 Q HN 0.382 nan 8.270 nan 0.000 0.452 9 V N 1.351 121.361 119.914 0.159 0.000 2.539 9 V HA 0.182 4.301 4.120 -0.001 0.000 0.300 9 V C 1.338 177.534 176.094 0.170 0.000 1.019 9 V CA 1.722 64.115 62.300 0.154 0.000 1.160 9 V CB -0.515 31.320 31.823 0.019 0.000 0.901 9 V HN 1.149 nan 8.190 nan 0.000 0.481 10 G N 3.632 112.561 108.800 0.216 0.000 2.278 10 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.210 10 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.210 10 G C 0.485 175.447 174.900 0.103 0.000 1.000 10 G CA 0.225 45.406 45.100 0.136 0.000 0.635 10 G HN 0.646 nan 8.290 nan 0.000 0.495 11 D N 0.043 120.504 120.400 0.101 0.000 2.224 11 D HA 0.177 4.816 4.640 -0.001 0.000 0.205 11 D C 0.652 176.808 176.300 -0.240 0.000 0.965 11 D CA 0.582 54.529 54.000 -0.087 0.000 0.852 11 D CB -0.026 40.677 40.800 -0.162 0.000 0.947 11 D HN 0.374 nan 8.370 nan 0.000 0.494 12 F N 0.412 120.371 119.950 0.014 0.000 2.399 12 F HA 0.510 5.036 4.527 -0.001 0.000 0.334 12 F C 0.856 176.668 175.800 0.020 0.000 1.097 12 F CA -1.254 56.730 58.000 -0.026 0.000 1.076 12 F CB 1.032 39.973 39.000 -0.098 0.000 1.162 12 F HN -0.242 nan 8.300 nan 0.000 0.495 13 A N 2.139 125.080 122.820 0.202 0.000 2.386 13 A HA 0.190 4.509 4.320 -0.001 0.000 0.246 13 A C 1.213 178.885 177.584 0.147 0.000 1.089 13 A CA -0.125 51.995 52.037 0.138 0.000 0.790 13 A CB 0.047 19.111 19.000 0.107 0.000 1.042 13 A HN 0.932 nan 8.150 nan 0.000 0.497 14 E N -0.516 119.752 120.200 0.112 0.000 2.418 14 E HA 0.000 4.349 4.350 -0.001 0.000 0.197 14 E C -0.221 176.434 176.600 0.093 0.000 1.026 14 E CA 1.114 57.578 56.400 0.106 0.000 0.862 14 E CB -0.134 29.621 29.700 0.092 0.000 0.799 14 E HN 0.363 nan 8.360 nan 0.000 0.518 15 T N 1.243 115.846 114.554 0.081 0.000 2.809 15 T HA 0.467 4.817 4.350 -0.001 0.000 0.284 15 T C -1.013 173.718 174.700 0.051 0.000 0.992 15 T CA -0.703 61.432 62.100 0.059 0.000 0.957 15 T CB 1.984 70.878 68.868 0.045 0.000 0.942 15 T HN -0.047 nan 8.240 nan 0.000 0.439 16 V N 4.649 124.577 119.914 0.023 0.000 2.588 16 V HA 0.493 4.613 4.120 -0.001 0.000 0.304 16 V C -0.389 175.697 176.094 -0.013 0.000 1.042 16 V CA -0.970 61.337 62.300 0.012 0.000 0.877 16 V CB 1.842 33.641 31.823 -0.040 0.000 0.996 16 V HN 0.750 nan 8.190 nan 0.000 0.425 17 L N 5.441 126.655 121.223 -0.014 0.000 2.289 17 L HA 0.645 4.984 4.340 -0.001 0.000 0.285 17 L C -0.313 176.546 176.870 -0.019 0.000 1.049 17 L CA -0.137 54.682 54.840 -0.035 0.000 0.804 17 L CB 1.338 43.350 42.059 -0.079 0.000 1.195 17 L HN 0.529 nan 8.230 nan 0.000 0.428 18 M N 3.808 123.412 119.600 0.006 0.000 2.464 18 M HA 0.561 5.040 4.480 -0.001 0.000 0.308 18 M C -0.824 175.501 176.300 0.041 0.000 1.127 18 M CA -0.576 54.744 55.300 0.035 0.000 0.913 18 M CB 2.442 35.124 32.600 0.137 0.000 1.689 18 M HN 0.715 nan 8.290 nan 0.000 0.445 19 C N -0.987 118.202 119.300 -0.186 0.000 2.994 19 C HA 0.849 5.308 4.460 -0.001 0.000 0.304 19 C C 1.274 175.755 174.990 -0.848 0.000 1.273 19 C CA -0.461 58.373 59.018 -0.306 0.000 1.537 19 C CB 0.773 28.459 27.740 -0.089 0.000 2.001 19 C HN 1.066 nan 8.230 nan 0.000 0.471 20 G N -0.234 108.129 108.800 -0.728 0.000 2.421 20 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.216 20 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.216 20 G C 0.407 175.136 174.900 -0.284 0.000 1.171 20 G CA 1.224 45.997 45.100 -0.545 0.000 0.775 20 G HN 0.913 nan 8.290 nan 0.000 0.543 21 D N 0.860 121.154 120.400 -0.177 0.000 2.346 21 D HA 0.203 4.842 4.640 -0.001 0.000 0.260 21 D C -1.358 174.879 176.300 -0.105 0.000 1.252 21 D CA -2.068 51.864 54.000 -0.112 0.000 0.895 21 D CB 1.638 42.389 40.800 -0.082 0.000 1.097 21 D HN 0.018 nan 8.370 nan 0.000 0.489 22 P HA -0.070 nan 4.420 nan 0.000 0.218 22 P C 1.553 178.845 177.300 -0.013 0.000 1.149 22 P CA 0.752 63.817 63.100 -0.057 0.000 0.817 22 P CB 0.306 31.978 31.700 -0.047 0.000 0.785 23 L N -1.443 119.765 121.223 -0.024 0.000 2.179 23 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 23 L C 2.634 179.489 176.870 -0.025 0.000 1.096 23 L CA 0.902 55.733 54.840 -0.016 0.000 0.779 23 L CB -0.484 41.558 42.059 -0.029 0.000 0.922 23 L HN -0.123 nan 8.230 nan 0.000 0.443 24 R N 1.080 121.556 120.500 -0.041 0.000 2.092 24 R HA -0.087 4.253 4.340 -0.001 0.000 0.231 24 R C 2.210 178.521 176.300 0.019 0.000 1.119 24 R CA 1.623 57.702 56.100 -0.035 0.000 0.970 24 R CB -0.519 29.754 30.300 -0.045 0.000 0.864 24 R HN 0.274 nan 8.270 nan 0.000 0.440 25 A N 0.614 123.440 122.820 0.009 0.000 1.930 25 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 25 A C 2.097 179.699 177.584 0.030 0.000 1.175 25 A CA 1.577 53.634 52.037 0.033 0.000 0.627 25 A CB -0.520 18.495 19.000 0.026 0.000 0.815 25 A HN 0.397 nan 8.150 nan 0.000 0.443 26 K N -0.689 119.727 120.400 0.026 0.000 2.057 26 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 26 K C 1.923 178.431 176.600 -0.153 0.000 1.050 26 K CA 1.445 57.684 56.287 -0.079 0.000 0.935 26 K CB -0.283 32.238 32.500 0.035 0.000 0.715 26 K HN 0.326 nan 8.250 nan 0.000 0.439 27 L N 1.806 122.996 121.223 -0.054 0.000 2.012 27 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 27 L C 2.031 178.922 176.870 0.036 0.000 1.073 27 L CA 1.565 56.389 54.840 -0.027 0.000 0.748 27 L CB -0.342 41.711 42.059 -0.009 0.000 0.891 27 L HN 0.236 nan 8.230 nan 0.000 0.431 28 I N -0.591 120.044 120.570 0.108 0.000 2.264 28 I HA -0.321 3.848 4.170 -0.001 0.000 0.248 28 I C 2.512 178.716 176.117 0.145 0.000 1.111 28 I CA 1.201 62.641 61.300 0.233 0.000 1.382 28 I CB -0.528 37.555 38.000 0.138 0.000 1.060 28 I HN 0.387 nan 8.210 nan 0.000 0.418 29 A N 0.141 122.931 122.820 -0.049 0.000 1.898 29 A HA -0.233 4.086 4.320 -0.001 0.000 0.216 29 A C 2.208 179.697 177.584 -0.158 0.000 1.181 29 A CA 1.864 53.804 52.037 -0.161 0.000 0.620 29 A CB -0.417 18.264 19.000 -0.532 0.000 0.819 29 A HN 0.380 nan 8.150 nan 0.000 0.442 30 E N -0.382 119.705 120.200 -0.188 0.000 2.112 30 E HA -0.063 4.286 4.350 -0.001 0.000 0.190 30 E C 1.914 178.453 176.600 -0.101 0.000 0.979 30 E CA 1.829 58.142 56.400 -0.146 0.000 0.814 30 E CB -0.375 29.236 29.700 -0.148 0.000 0.762 30 E HN 0.497 nan 8.360 nan 0.000 0.460 31 T N -0.870 113.626 114.554 -0.096 0.000 2.894 31 T HA -0.032 4.317 4.350 -0.001 0.000 0.258 31 T C 0.851 175.332 174.700 -0.365 0.000 1.043 31 T CA 1.276 63.222 62.100 -0.257 0.000 1.141 31 T CB -0.230 68.421 68.868 -0.362 0.000 0.873 31 T HN 0.232 nan 8.240 nan 0.000 0.449 32 Y N 0.109 120.422 120.300 0.022 0.000 2.444 32 Y HA 0.474 5.023 4.550 -0.001 0.000 0.252 32 Y C 0.748 176.727 175.900 0.133 0.000 1.091 32 Y CA -0.575 57.574 58.100 0.081 0.000 1.276 32 Y CB 0.223 38.706 38.460 0.037 0.000 1.170 32 Y HN 0.034 nan 8.280 nan 0.000 0.517 33 L N 1.210 122.553 121.223 0.199 0.000 2.357 33 L HA 0.337 4.677 4.340 -0.001 0.000 0.273 33 L C -0.067 176.851 176.870 0.081 0.000 1.080 33 L CA -0.737 54.195 54.840 0.154 0.000 0.803 33 L CB 0.959 43.075 42.059 0.095 0.000 1.174 33 L HN -0.022 nan 8.230 nan 0.000 0.443 34 E N 1.808 122.053 120.200 0.075 0.000 2.175 34 E HA 0.200 4.549 4.350 -0.001 0.000 0.278 34 E C -0.469 176.147 176.600 0.027 0.000 0.969 34 E CA -0.419 56.001 56.400 0.033 0.000 0.796 34 E CB 1.210 30.921 29.700 0.018 0.000 1.104 34 E HN 0.534 nan 8.360 nan 0.000 0.395 35 N N 1.582 120.290 118.700 0.014 0.000 2.727 35 N HA -0.135 4.604 4.740 -0.001 0.000 0.251 35 N C -2.454 173.073 175.510 0.029 0.000 1.040 35 N CA -0.086 52.974 53.050 0.016 0.000 0.712 35 N CB -0.764 37.731 38.487 0.014 0.000 0.912 35 N HN 0.299 nan 8.380 nan 0.000 0.545 36 P HA 0.101 nan 4.420 nan 0.000 0.276 36 P C -0.721 176.656 177.300 0.129 0.000 1.235 36 P CA 0.418 63.555 63.100 0.061 0.000 0.772 36 P CB 1.241 32.926 31.700 -0.025 0.000 0.871 37 K N 3.135 123.631 120.400 0.160 0.000 2.397 37 K HA 0.327 4.646 4.320 -0.001 0.000 0.253 37 K C -0.735 175.902 176.600 0.061 0.000 0.932 37 K CA -1.122 55.235 56.287 0.117 0.000 0.795 37 K CB 1.245 33.753 32.500 0.013 0.000 1.159 37 K HN 0.262 nan 8.250 nan 0.000 0.424 38 L N 6.437 127.620 121.223 -0.067 0.000 2.530 38 L HA 0.042 4.381 4.340 -0.001 0.000 0.273 38 L C 0.510 177.171 176.870 -0.348 0.000 1.141 38 L CA 0.497 55.025 54.840 -0.521 0.000 0.905 38 L CB 0.860 42.632 42.059 -0.478 0.000 1.202 38 L HN 0.596 nan 8.230 nan 0.000 0.473 39 V N 1.574 121.240 119.914 -0.413 0.000 3.644 39 V HA 0.427 4.546 4.120 -0.001 0.000 0.267 39 V C 0.389 176.297 176.094 -0.309 0.000 1.277 39 V CA 0.445 62.511 62.300 -0.389 0.000 1.096 39 V CB -0.548 30.888 31.823 -0.644 0.000 0.828 39 V HN 0.890 nan 8.190 nan 0.000 0.446 40 N N 0.461 119.001 118.700 -0.267 0.000 2.666 40 N HA 0.279 5.018 4.740 -0.001 0.000 0.260 40 N C -0.975 174.457 175.510 -0.129 0.000 1.077 40 N CA -0.127 52.856 53.050 -0.113 0.000 1.026 40 N CB 1.322 39.836 38.487 0.045 0.000 1.653 40 N HN 0.137 nan 8.380 nan 0.000 0.533 41 N N 2.627 121.276 118.700 -0.084 0.000 2.307 41 N HA 0.130 4.869 4.740 -0.001 0.000 0.248 41 N C -0.976 174.526 175.510 -0.014 0.000 1.322 41 N CA -0.155 52.850 53.050 -0.076 0.000 0.861 41 N CB 0.853 39.279 38.487 -0.101 0.000 1.303 41 N HN 0.195 nan 8.380 nan 0.000 0.498 42 V N 2.043 121.971 119.914 0.024 0.000 2.557 42 V HA 0.007 4.126 4.120 -0.001 0.000 0.301 42 V C 0.945 177.088 176.094 0.081 0.000 1.026 42 V CA 0.685 63.019 62.300 0.055 0.000 1.137 42 V CB 0.320 32.196 31.823 0.089 0.000 0.917 42 V HN 0.512 nan 8.190 nan 0.000 0.484 43 R N 3.105 123.644 120.500 0.065 0.000 3.656 43 R HA -0.187 4.152 4.340 -0.001 0.000 0.297 43 R C 1.219 177.548 176.300 0.049 0.000 1.166 43 R CA 0.561 56.706 56.100 0.076 0.000 0.799 43 R CB -1.945 28.442 30.300 0.144 0.000 1.285 43 R HN 1.493 nan 8.270 nan 0.000 0.477 44 G N 0.420 109.233 108.800 0.021 0.000 2.233 44 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.270 44 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.270 44 G C 0.711 175.603 174.900 -0.013 0.000 1.011 44 G CA 0.433 45.535 45.100 0.002 0.000 0.762 44 G HN 0.417 nan 8.290 nan 0.000 0.511 45 I N -0.061 120.496 120.570 -0.022 0.000 2.800 45 I HA -0.030 4.140 4.170 -0.001 0.000 0.266 45 I C 1.466 177.527 176.117 -0.094 0.000 1.249 45 I CA 1.235 62.482 61.300 -0.089 0.000 1.458 45 I CB -0.233 37.677 38.000 -0.150 0.000 1.093 45 I HN 0.457 nan 8.210 nan 0.000 0.466 46 Q N 0.563 120.323 119.800 -0.066 0.000 2.453 46 Q HA -0.162 4.177 4.340 -0.001 0.000 0.330 46 Q C 0.404 176.368 176.000 -0.061 0.000 1.417 46 Q CA 0.972 56.750 55.803 -0.041 0.000 0.902 46 Q CB -2.455 26.359 28.738 0.126 0.000 1.154 46 Q HN 0.609 nan 8.270 nan 0.000 0.395 47 G N 0.801 109.495 108.800 -0.177 0.000 2.338 47 G HA2 0.425 4.384 3.960 -0.001 0.000 0.295 47 G HA3 0.425 4.384 3.960 -0.001 0.000 0.295 47 G C -0.675 174.047 174.900 -0.297 0.000 1.132 47 G CA -0.223 44.836 45.100 -0.069 0.000 0.922 47 G HN 0.170 nan 8.290 nan 0.000 0.427 48 Y N 0.504 120.779 120.300 -0.042 0.000 2.549 48 Y HA 0.666 5.215 4.550 -0.001 0.000 0.339 48 Y C 0.632 176.464 175.900 -0.113 0.000 1.053 48 Y CA -0.641 57.405 58.100 -0.090 0.000 1.105 48 Y CB 2.908 41.344 38.460 -0.039 0.000 1.258 48 Y HN 0.416 nan 8.280 nan 0.000 0.478 49 T N 1.001 115.579 114.554 0.040 0.000 2.928 49 T HA 0.683 5.033 4.350 -0.001 0.000 0.296 49 T C -0.192 174.530 174.700 0.037 0.000 1.000 49 T CA -0.664 61.428 62.100 -0.012 0.000 0.989 49 T CB 1.523 70.303 68.868 -0.146 0.000 1.005 49 T HN 0.979 nan 8.240 nan 0.000 0.442 50 G N 1.472 110.304 108.800 0.054 0.000 2.896 50 G HA2 0.809 4.769 3.960 -0.001 0.000 0.247 50 G HA3 0.809 4.769 3.960 -0.001 0.000 0.247 50 G C -0.958 173.982 174.900 0.067 0.000 1.187 50 G CA -0.372 44.761 45.100 0.056 0.000 0.837 50 G HN 0.909 nan 8.290 nan 0.000 0.559 51 T N -2.923 111.680 114.554 0.081 0.000 2.903 51 T HA 0.647 4.996 4.350 -0.001 0.000 0.299 51 T C -1.810 172.985 174.700 0.158 0.000 1.093 51 T CA -0.566 61.593 62.100 0.098 0.000 1.002 51 T CB 2.230 71.131 68.868 0.054 0.000 1.127 51 T HN 0.848 nan 8.240 nan 0.000 0.488 52 Y N 1.485 121.800 120.300 0.025 0.000 2.346 52 Y HA 0.450 4.999 4.550 -0.001 0.000 0.332 52 Y C 0.311 176.223 175.900 0.020 0.000 0.985 52 Y CA -0.765 57.352 58.100 0.028 0.000 1.112 52 Y CB 1.230 39.707 38.460 0.028 0.000 1.170 52 Y HN 0.944 nan 8.280 nan 0.000 0.447 53 K N 4.764 124.911 120.400 -0.422 0.000 3.077 53 K HA -0.276 4.043 4.320 -0.001 0.000 0.264 53 K C 0.948 177.486 176.600 -0.104 0.000 1.008 53 K CA 1.037 57.147 56.287 -0.296 0.000 0.740 53 K CB -1.621 30.672 32.500 -0.345 0.000 1.273 53 K HN 1.305 nan 8.250 nan 0.000 0.477 54 G N -0.716 108.050 108.800 -0.058 0.000 2.284 54 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.247 54 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.247 54 G C 0.075 174.986 174.900 0.018 0.000 1.012 54 G CA 0.612 45.703 45.100 -0.015 0.000 0.618 54 G HN 0.178 nan 8.290 nan 0.000 0.521 55 K N 1.556 121.980 120.400 0.041 0.000 2.174 55 K HA 0.495 4.814 4.320 -0.001 0.000 0.275 55 K C -2.516 174.131 176.600 0.079 0.000 1.015 55 K CA -2.162 54.162 56.287 0.062 0.000 0.933 55 K CB 1.073 33.618 32.500 0.076 0.000 1.025 55 K HN 0.097 nan 8.250 nan 0.000 0.463 56 P HA 0.224 nan 4.420 nan 0.000 0.267 56 P C -0.480 176.867 177.300 0.078 0.000 1.205 56 P CA 0.069 63.209 63.100 0.066 0.000 0.765 56 P CB 0.506 32.240 31.700 0.056 0.000 0.828 57 I N 1.315 121.933 120.570 0.080 0.000 2.787 57 I HA 0.336 4.505 4.170 -0.001 0.000 0.294 57 I C -1.233 174.934 176.117 0.083 0.000 1.365 57 I CA -0.401 60.946 61.300 0.080 0.000 1.029 57 I CB 1.880 39.924 38.000 0.074 0.000 1.313 57 I HN 0.176 nan 8.210 nan 0.000 0.431 58 S N 5.114 120.877 115.700 0.104 0.000 2.566 58 S HA 0.725 5.194 4.470 -0.001 0.000 0.298 58 S C -1.215 173.460 174.600 0.125 0.000 1.083 58 S CA -0.580 57.707 58.200 0.145 0.000 0.978 58 S CB 2.334 65.718 63.200 0.307 0.000 1.073 58 S HN 0.479 nan 8.310 nan 0.000 0.491 59 V N 3.904 123.903 119.914 0.143 0.000 2.709 59 V HA 0.832 4.951 4.120 -0.001 0.000 0.308 59 V C -1.147 175.026 176.094 0.131 0.000 1.062 59 V CA -0.549 61.810 62.300 0.098 0.000 0.901 59 V CB 1.671 33.535 31.823 0.068 0.000 1.003 59 V HN 0.980 nan 8.190 nan 0.000 0.425 60 M N 4.826 124.452 119.600 0.043 0.000 2.520 60 M HA 0.728 5.207 4.480 -0.001 0.000 0.280 60 M C -0.078 176.141 176.300 -0.136 0.000 1.232 60 M CA -0.207 55.081 55.300 -0.020 0.000 0.892 60 M CB 2.195 34.767 32.600 -0.046 0.000 1.728 60 M HN 0.859 nan 8.290 nan 0.000 0.475 61 G N 0.300 108.979 108.800 -0.202 0.000 2.572 61 G HA2 0.397 4.356 3.960 -0.001 0.000 0.261 61 G HA3 0.397 4.356 3.960 -0.001 0.000 0.261 61 G C -0.393 174.262 174.900 -0.408 0.000 1.197 61 G CA -0.043 44.879 45.100 -0.297 0.000 0.870 61 G HN 1.009 nan 8.290 nan 0.000 0.548 62 H N -1.730 117.201 119.070 -0.232 0.000 3.230 62 H HA 0.450 5.006 4.556 -0.001 0.000 0.259 62 H C 0.985 176.337 175.328 0.040 0.000 1.195 62 H CA -0.167 55.769 56.048 -0.187 0.000 1.112 62 H CB -0.322 29.401 29.762 -0.064 0.000 1.638 62 H HN 1.336 nan 8.280 nan 0.000 0.624 63 G N 0.953 109.807 108.800 0.089 0.000 2.750 63 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.228 63 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.228 63 G C -0.445 174.586 174.900 0.219 0.000 1.367 63 G CA -0.145 45.046 45.100 0.151 0.000 0.871 63 G HN 0.408 nan 8.290 nan 0.000 0.560 64 M N 0.844 120.519 119.600 0.126 0.000 2.364 64 M HA 0.603 5.082 4.480 -0.001 0.000 0.334 64 M C 0.540 176.878 176.300 0.063 0.000 1.107 64 M CA 0.476 55.836 55.300 0.101 0.000 0.988 64 M CB 1.645 34.267 32.600 0.036 0.000 1.673 64 M HN 2.551 nan 8.290 nan 0.000 0.441 65 G N 1.276 110.098 108.800 0.037 0.000 2.650 65 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.686 65 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.686 65 G C -0.336 174.533 174.900 -0.052 0.000 1.205 65 G CA -1.069 44.025 45.100 -0.011 0.000 0.781 65 G HN 0.651 nan 8.290 nan 0.000 0.648 66 L N 1.734 122.906 121.223 -0.085 0.000 2.042 66 L HA 0.044 4.383 4.340 -0.001 0.000 0.210 66 L C 0.456 177.268 176.870 -0.097 0.000 1.076 66 L CA 2.997 57.769 54.840 -0.113 0.000 0.749 66 L CB -0.944 41.040 42.059 -0.125 0.000 0.893 66 L HN 0.544 nan 8.230 nan 0.000 0.432 67 P HA -0.144 nan 4.420 nan 0.000 0.216 67 P C 1.979 179.214 177.300 -0.108 0.000 1.150 67 P CA 1.441 64.491 63.100 -0.083 0.000 0.837 67 P CB 0.078 31.741 31.700 -0.062 0.000 0.786 68 S N -0.926 114.730 115.700 -0.073 0.000 2.338 68 S HA -0.111 4.358 4.470 -0.001 0.000 0.218 68 S C 1.846 176.429 174.600 -0.028 0.000 1.032 68 S CA 0.805 58.972 58.200 -0.054 0.000 0.999 68 S CB -0.997 62.244 63.200 0.069 0.000 0.905 68 S HN 0.002 nan 8.310 nan 0.000 0.439 69 I N 0.795 121.361 120.570 -0.007 0.000 2.454 69 I HA -0.161 4.008 4.170 -0.001 0.000 0.254 69 I C 2.028 178.104 176.117 -0.068 0.000 1.156 69 I CA 0.971 62.254 61.300 -0.029 0.000 1.433 69 I CB -0.249 37.572 38.000 -0.299 0.000 1.082 69 I HN 0.421 nan 8.210 nan 0.000 0.432 70 C N 0.671 119.908 119.300 -0.106 0.000 2.440 70 C HA -0.124 4.335 4.460 -0.001 0.000 0.278 70 C C 2.551 177.461 174.990 -0.133 0.000 1.295 70 C CA 0.706 59.666 59.018 -0.096 0.000 1.738 70 C CB -0.830 26.855 27.740 -0.092 0.000 1.987 70 C HN 0.510 nan 8.230 nan 0.000 0.492 71 I N -0.538 119.880 120.570 -0.254 0.000 2.163 71 I HA -0.215 3.955 4.170 -0.001 0.000 0.240 71 I C 2.342 178.241 176.117 -0.365 0.000 1.081 71 I CA 1.834 62.888 61.300 -0.411 0.000 1.353 71 I CB -0.545 36.972 38.000 -0.805 0.000 1.054 71 I HN 0.279 nan 8.210 nan 0.000 0.407 72 Y N 0.829 121.014 120.300 -0.192 0.000 2.145 72 Y HA -0.223 4.326 4.550 -0.001 0.000 0.286 72 Y C 2.655 178.417 175.900 -0.230 0.000 1.145 72 Y CA 1.220 59.210 58.100 -0.184 0.000 1.148 72 Y CB -1.158 37.214 38.460 -0.148 0.000 0.981 72 Y HN 0.127 nan 8.280 nan 0.000 0.507 73 A N 0.006 122.783 122.820 -0.072 0.000 1.877 73 A HA -0.272 4.047 4.320 -0.001 0.000 0.216 73 A C 2.196 179.623 177.584 -0.261 0.000 1.186 73 A CA 1.975 53.871 52.037 -0.236 0.000 0.620 73 A CB -0.830 18.106 19.000 -0.107 0.000 0.822 73 A HN 0.531 nan 8.150 nan 0.000 0.443 74 E N -0.183 119.959 120.200 -0.096 0.000 2.106 74 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 74 E C 1.847 178.340 176.600 -0.180 0.000 0.984 74 E CA 1.340 57.690 56.400 -0.083 0.000 0.806 74 E CB -0.142 29.586 29.700 0.046 0.000 0.750 74 E HN 0.737 nan 8.360 nan 0.000 0.458 75 E N 0.214 120.352 120.200 -0.102 0.000 2.106 75 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 75 E C 2.180 178.784 176.600 0.006 0.000 0.984 75 E CA 0.861 57.250 56.400 -0.019 0.000 0.806 75 E CB 0.016 29.772 29.700 0.094 0.000 0.750 75 E HN 0.334 nan 8.360 nan 0.000 0.458 76 L N -0.049 121.101 121.223 -0.122 0.000 1.994 76 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 76 L C 2.345 179.115 176.870 -0.165 0.000 1.071 76 L CA 1.195 55.923 54.840 -0.185 0.000 0.745 76 L CB -0.468 41.305 42.059 -0.476 0.000 0.892 76 L HN 0.183 nan 8.230 nan 0.000 0.431 77 Y N -0.697 119.464 120.300 -0.232 0.000 2.133 77 Y HA -0.230 4.319 4.550 -0.002 0.000 0.287 77 Y C 3.082 178.763 175.900 -0.366 0.000 1.134 77 Y CA 1.393 59.303 58.100 -0.318 0.000 1.133 77 Y CB -1.038 37.104 38.460 -0.531 0.000 0.987 77 Y HN 0.111 nan 8.280 nan 0.000 0.502 78 S N -0.938 114.511 115.700 -0.418 0.000 2.344 78 S HA -0.171 4.298 4.470 -0.001 0.000 0.217 78 S C 2.102 176.652 174.600 -0.084 0.000 1.033 78 S CA 2.197 60.263 58.200 -0.223 0.000 1.017 78 S CB -0.615 62.478 63.200 -0.178 0.000 0.941 78 S HN 0.504 nan 8.310 nan 0.000 0.430 79 T N -0.030 114.442 114.554 -0.137 0.000 2.852 79 T HA 0.112 4.461 4.350 -0.001 0.000 0.256 79 T C 1.079 175.573 174.700 -0.344 0.000 1.038 79 T CA 0.997 62.935 62.100 -0.271 0.000 1.141 79 T CB -0.363 68.232 68.868 -0.456 0.000 0.869 79 T HN 0.523 nan 8.240 nan 0.000 0.439 80 Y N 1.398 121.689 120.300 -0.016 0.000 2.471 80 Y HA 0.237 4.787 4.550 -0.001 0.000 0.286 80 Y C 0.598 176.522 175.900 0.040 0.000 1.188 80 Y CA -0.402 57.717 58.100 0.031 0.000 1.286 80 Y CB -0.044 38.428 38.460 0.021 0.000 1.072 80 Y HN -0.089 nan 8.280 nan 0.000 0.517 81 K N -0.665 119.800 120.400 0.107 0.000 3.012 81 K HA -0.176 4.143 4.320 -0.001 0.000 0.259 81 K C -0.363 176.322 176.600 0.142 0.000 0.989 81 K CA 0.320 56.674 56.287 0.112 0.000 0.728 81 K CB -2.445 30.112 32.500 0.095 0.000 1.260 81 K HN 0.157 nan 8.250 nan 0.000 0.480 82 V N 1.171 121.169 119.914 0.141 0.000 2.811 82 V HA 0.029 4.148 4.120 -0.001 0.000 0.302 82 V C 1.734 177.980 176.094 0.253 0.000 1.063 82 V CA 0.115 62.495 62.300 0.134 0.000 1.088 82 V CB 1.252 33.061 31.823 -0.023 0.000 0.982 82 V HN 0.197 nan 8.190 nan 0.000 0.485 83 K N 1.294 121.817 120.400 0.204 0.000 2.350 83 K HA 0.213 4.532 4.320 -0.001 0.000 0.196 83 K C 0.378 177.118 176.600 0.234 0.000 1.084 83 K CA 0.574 56.980 56.287 0.199 0.000 0.967 83 K CB 0.636 33.206 32.500 0.116 0.000 0.950 83 K HN 0.691 nan 8.250 nan 0.000 0.512 84 T N 1.545 116.220 114.554 0.201 0.000 2.928 84 T HA 0.543 4.892 4.350 -0.001 0.000 0.296 84 T C -0.485 174.294 174.700 0.131 0.000 1.000 84 T CA -0.466 61.738 62.100 0.173 0.000 0.989 84 T CB 1.830 70.750 68.868 0.087 0.000 1.005 84 T HN -0.089 nan 8.240 nan 0.000 0.442 85 I N 3.774 124.439 120.570 0.157 0.000 2.410 85 I HA 0.460 4.629 4.170 -0.001 0.000 0.286 85 I C -0.672 175.494 176.117 0.081 0.000 1.009 85 I CA -0.742 60.596 61.300 0.064 0.000 1.111 85 I CB 1.473 39.474 38.000 0.002 0.000 1.262 85 I HN 0.494 nan 8.210 nan 0.000 0.443 86 I N 6.527 127.117 120.570 0.033 0.000 2.328 86 I HA 0.346 4.515 4.170 -0.001 0.000 0.287 86 I C 0.378 176.505 176.117 0.016 0.000 1.012 86 I CA -0.538 60.776 61.300 0.022 0.000 1.195 86 I CB 1.129 39.111 38.000 -0.029 0.000 1.350 86 I HN 0.509 nan 8.210 nan 0.000 0.464 87 R N 5.795 126.324 120.500 0.048 0.000 2.389 87 R HA 0.513 4.852 4.340 -0.001 0.000 0.295 87 R C -1.251 175.040 176.300 -0.016 0.000 1.075 87 R CA -0.176 55.952 56.100 0.047 0.000 1.005 87 R CB 0.949 31.275 30.300 0.043 0.000 0.987 87 R HN 0.424 nan 8.270 nan 0.000 0.452 88 V N 3.739 123.645 119.914 -0.013 0.000 2.680 88 V HA 0.814 4.933 4.120 -0.001 0.000 0.309 88 V C 0.499 176.586 176.094 -0.012 0.000 1.052 88 V CA 0.174 62.427 62.300 -0.078 0.000 0.908 88 V CB 1.839 33.581 31.823 -0.135 0.000 1.001 88 V HN 1.101 nan 8.190 nan 0.000 0.431 89 G N 2.610 111.402 108.800 -0.014 0.000 2.367 89 G HA2 0.456 4.416 3.960 -0.001 0.000 0.272 89 G HA3 0.456 4.416 3.960 -0.001 0.000 0.272 89 G C -0.512 174.445 174.900 0.094 0.000 1.271 89 G CA 0.188 45.340 45.100 0.085 0.000 0.893 89 G HN 0.953 nan 8.290 nan 0.000 0.485 90 T N -2.610 112.008 114.554 0.107 0.000 2.938 90 T HA 0.817 5.166 4.350 -0.001 0.000 0.285 90 T C 0.295 175.054 174.700 0.098 0.000 1.028 90 T CA 0.133 62.298 62.100 0.109 0.000 1.005 90 T CB 1.214 70.152 68.868 0.117 0.000 1.157 90 T HN 2.425 nan 8.240 nan 0.000 0.550 91 C N -1.579 117.788 119.300 0.110 0.000 3.275 91 C HA 0.902 5.361 4.460 -0.001 0.000 0.340 91 C C 0.090 175.139 174.990 0.099 0.000 1.366 91 C CA -0.696 58.400 59.018 0.129 0.000 1.227 91 C CB 0.823 28.675 27.740 0.186 0.000 1.512 91 C HN 1.371 nan 8.230 nan 0.000 0.461 92 G N 0.670 109.508 108.800 0.064 0.000 2.368 92 G HA2 0.769 4.728 3.960 -0.001 0.000 0.320 92 G HA3 0.769 4.728 3.960 -0.001 0.000 0.320 92 G C 0.069 174.920 174.900 -0.082 0.000 1.158 92 G CA 0.249 45.340 45.100 -0.015 0.000 0.912 92 G HN 1.740 nan 8.290 nan 0.000 0.456 93 A N 2.207 124.915 122.820 -0.188 0.000 2.462 93 A HA 0.544 4.864 4.320 -0.001 0.000 0.243 93 A C 0.833 178.040 177.584 -0.628 0.000 1.076 93 A CA -0.127 51.685 52.037 -0.375 0.000 0.773 93 A CB 0.355 19.076 19.000 -0.465 0.000 1.010 93 A HN 0.672 nan 8.150 nan 0.000 0.493 94 I N 0.044 120.399 120.570 -0.358 0.000 3.345 94 I HA 0.056 4.225 4.170 -0.001 0.000 0.258 94 I C 0.767 176.845 176.117 -0.066 0.000 1.134 94 I CA -0.080 61.091 61.300 -0.214 0.000 1.457 94 I CB -0.154 37.808 38.000 -0.064 0.000 1.425 94 I HN 0.672 nan 8.210 nan 0.000 0.461 95 D N 2.327 122.738 120.400 0.019 0.000 2.493 95 D HA -0.053 4.586 4.640 -0.001 0.000 0.240 95 D C 1.067 177.497 176.300 0.216 0.000 1.142 95 D CA 0.176 54.248 54.000 0.121 0.000 0.872 95 D CB 1.110 41.984 40.800 0.124 0.000 1.173 95 D HN 0.053 nan 8.370 nan 0.000 0.467 96 M N 2.594 122.315 119.600 0.203 0.000 2.279 96 M HA -0.129 4.350 4.480 -0.001 0.000 0.264 96 M C 1.024 177.377 176.300 0.089 0.000 1.062 96 M CA 1.114 56.536 55.300 0.203 0.000 1.099 96 M CB -0.526 32.175 32.600 0.168 0.000 1.394 96 M HN 0.402 nan 8.290 nan 0.000 0.426 97 D N 0.068 120.484 120.400 0.027 0.000 2.349 97 D HA 0.101 4.740 4.640 -0.001 0.000 0.224 97 D C 0.455 176.580 176.300 -0.292 0.000 1.029 97 D CA 0.383 54.331 54.000 -0.086 0.000 0.879 97 D CB 0.754 41.558 40.800 0.008 0.000 0.906 97 D HN 0.212 nan 8.370 nan 0.000 0.528 98 I N 1.812 122.249 120.570 -0.221 0.000 2.336 98 I HA 0.151 4.320 4.170 -0.001 0.000 0.292 98 I C 0.426 176.421 176.117 -0.202 0.000 0.991 98 I CA -0.363 60.837 61.300 -0.168 0.000 1.227 98 I CB 1.085 39.076 38.000 -0.015 0.000 1.366 98 I HN -0.109 nan 8.210 nan 0.000 0.466 99 H N 3.450 122.648 119.070 0.213 0.000 2.670 99 H HA 0.359 4.915 4.556 -0.001 0.000 0.361 99 H C -0.013 175.427 175.328 0.187 0.000 1.169 99 H CA -0.612 55.578 56.048 0.237 0.000 1.198 99 H CB 1.461 31.318 29.762 0.158 0.000 1.700 99 H HN 0.407 nan 8.280 nan 0.000 0.542 100 T N 1.528 116.276 114.554 0.324 0.000 2.939 100 T HA -0.013 4.336 4.350 -0.001 0.000 0.319 100 T C 0.905 175.710 174.700 0.176 0.000 1.082 100 T CA 0.452 62.683 62.100 0.219 0.000 1.133 100 T CB 0.230 69.204 68.868 0.177 0.000 1.019 100 T HN 0.626 nan 8.240 nan 0.000 0.548 101 R N -0.702 119.886 120.500 0.147 0.000 3.840 101 R HA -0.133 4.207 4.340 -0.001 0.000 0.464 101 R C -0.504 175.864 176.300 0.113 0.000 0.986 101 R CA 0.924 57.099 56.100 0.124 0.000 1.305 101 R CB -1.393 28.972 30.300 0.108 0.000 1.950 101 R HN 0.591 nan 8.270 nan 0.000 0.526 102 D N 0.360 120.834 120.400 0.123 0.000 2.344 102 D HA 0.375 5.014 4.640 -0.001 0.000 0.244 102 D C 0.335 176.680 176.300 0.076 0.000 1.134 102 D CA 0.153 54.215 54.000 0.103 0.000 0.930 102 D CB 0.592 41.458 40.800 0.110 0.000 1.175 102 D HN 0.085 nan 8.370 nan 0.000 0.437 103 I N 0.941 121.543 120.570 0.054 0.000 2.441 103 I HA 0.335 4.504 4.170 -0.001 0.000 0.295 103 I C -0.654 175.482 176.117 0.033 0.000 0.994 103 I CA -0.814 60.499 61.300 0.023 0.000 1.144 103 I CB 1.719 39.716 38.000 -0.005 0.000 1.314 103 I HN -0.087 nan 8.210 nan 0.000 0.445 104 V N 7.050 126.976 119.914 0.020 0.000 2.588 104 V HA 0.476 4.595 4.120 -0.001 0.000 0.304 104 V C -0.246 175.850 176.094 0.004 0.000 1.042 104 V CA -0.527 61.817 62.300 0.074 0.000 0.877 104 V CB 2.280 34.226 31.823 0.205 0.000 0.996 104 V HN 0.464 nan 8.190 nan 0.000 0.425 105 I N 4.741 125.364 120.570 0.087 0.000 2.355 105 I HA 0.415 4.584 4.170 -0.001 0.000 0.288 105 I C -0.807 175.486 176.117 0.293 0.000 0.999 105 I CA -0.397 60.944 61.300 0.068 0.000 1.163 105 I CB 1.280 39.300 38.000 0.033 0.000 1.316 105 I HN 0.381 nan 8.210 nan 0.000 0.454 106 F N 4.268 124.275 119.950 0.094 0.000 2.467 106 F HA 0.120 4.646 4.527 -0.002 0.000 0.362 106 F C 1.808 177.675 175.800 0.112 0.000 1.090 106 F CA -0.897 57.188 58.000 0.141 0.000 1.202 106 F CB 0.713 39.866 39.000 0.255 0.000 1.113 106 F HN 0.521 nan 8.300 nan 0.000 0.541 107 T N -1.627 113.079 114.554 0.253 0.000 3.035 107 T HA 0.189 4.538 4.350 -0.001 0.000 0.259 107 T C 0.549 175.329 174.700 0.134 0.000 1.078 107 T CA 0.762 62.942 62.100 0.133 0.000 1.132 107 T CB -0.046 68.871 68.868 0.082 0.000 0.900 107 T HN 0.544 nan 8.240 nan 0.000 0.480 108 S N -0.422 115.411 115.700 0.220 0.000 2.656 108 S HA 0.719 5.188 4.470 -0.001 0.000 0.265 108 S C -1.835 172.903 174.600 0.229 0.000 1.132 108 S CA -0.782 57.601 58.200 0.305 0.000 0.819 108 S CB 1.205 64.495 63.200 0.150 0.000 1.119 108 S HN 1.067 nan 8.310 nan 0.000 0.476 109 A N 0.006 122.953 122.820 0.212 0.000 2.459 109 A HA 0.893 5.212 4.320 -0.001 0.000 0.296 109 A C 0.152 177.785 177.584 0.080 0.000 1.039 109 A CA -0.264 51.795 52.037 0.037 0.000 0.698 109 A CB 1.062 19.999 19.000 -0.106 0.000 1.261 109 A HN 1.717 nan 8.150 nan 0.000 0.405 110 G N -0.223 108.698 108.800 0.202 0.000 2.557 110 G HA2 0.670 4.629 3.960 -0.001 0.000 0.292 110 G HA3 0.670 4.629 3.960 -0.001 0.000 0.292 110 G C -0.155 174.639 174.900 -0.177 0.000 1.237 110 G CA 0.183 45.425 45.100 0.237 0.000 0.978 110 G HN 1.370 nan 8.290 nan 0.000 0.498 111 T N -2.278 112.159 114.554 -0.196 0.000 2.893 111 T HA 0.231 4.580 4.350 -0.001 0.000 0.337 111 T C 0.066 174.663 174.700 -0.172 0.000 1.587 111 T CA -0.214 61.537 62.100 -0.582 0.000 1.066 111 T CB 0.728 69.373 68.868 -0.373 0.000 1.414 111 T HN 0.726 nan 8.240 nan 0.000 0.488 112 N N 1.326 119.922 118.700 -0.174 0.000 2.230 112 N HA 0.203 4.943 4.740 -0.001 0.000 0.202 112 N C 0.606 176.099 175.510 -0.028 0.000 1.119 112 N CA -0.654 52.417 53.050 0.036 0.000 0.851 112 N CB 0.628 39.205 38.487 0.149 0.000 0.990 112 N HN 0.334 nan 8.380 nan 0.000 0.497 113 S N 0.777 116.423 115.700 -0.090 0.000 2.614 113 S HA 0.124 4.593 4.470 -0.001 0.000 0.265 113 S C 0.857 175.434 174.600 -0.038 0.000 1.303 113 S CA -0.376 57.781 58.200 -0.071 0.000 1.000 113 S CB 1.645 64.781 63.200 -0.107 0.000 0.935 113 S HN 0.271 nan 8.310 nan 0.000 0.551 114 K N 1.622 122.004 120.400 -0.030 0.000 2.355 114 K HA 0.326 4.645 4.320 -0.001 0.000 0.198 114 K C 1.668 178.257 176.600 -0.019 0.000 1.039 114 K CA 0.018 56.297 56.287 -0.014 0.000 1.075 114 K CB -0.074 32.420 32.500 -0.010 0.000 0.870 114 K HN 0.678 nan 8.250 nan 0.000 0.540 115 I N 1.603 122.149 120.570 -0.039 0.000 2.113 115 I HA -0.408 3.761 4.170 -0.001 0.000 0.242 115 I C 1.451 177.540 176.117 -0.047 0.000 1.064 115 I CA 1.782 63.053 61.300 -0.048 0.000 1.320 115 I CB -0.354 37.602 38.000 -0.073 0.000 1.028 115 I HN 0.314 nan 8.210 nan 0.000 0.406 116 N N 0.082 118.749 118.700 -0.055 0.000 2.244 116 N HA -0.137 4.602 4.740 -0.001 0.000 0.183 116 N C 1.900 177.456 175.510 0.077 0.000 1.016 116 N CA 0.654 53.670 53.050 -0.057 0.000 0.866 116 N CB -0.047 38.397 38.487 -0.071 0.000 0.980 116 N HN 0.303 nan 8.380 nan 0.000 0.430 117 R N 0.643 121.190 120.500 0.079 0.000 2.115 117 R HA 0.028 4.367 4.340 -0.001 0.000 0.230 117 R C 2.019 178.351 176.300 0.055 0.000 1.111 117 R CA 0.745 56.904 56.100 0.099 0.000 0.976 117 R CB -0.173 30.160 30.300 0.054 0.000 0.870 117 R HN 0.286 nan 8.270 nan 0.000 0.445 118 I N 1.181 121.766 120.570 0.025 0.000 2.252 118 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 118 I C 2.210 178.343 176.117 0.026 0.000 1.102 118 I CA 1.393 62.697 61.300 0.007 0.000 1.385 118 I CB -0.184 37.811 38.000 -0.007 0.000 1.064 118 I HN 0.200 nan 8.210 nan 0.000 0.414 119 R N 0.051 120.576 120.500 0.042 0.000 2.299 119 R HA -0.026 4.314 4.340 -0.001 0.000 0.197 119 R C 1.203 177.630 176.300 0.211 0.000 0.971 119 R CA 0.689 56.828 56.100 0.066 0.000 1.030 119 R CB -0.330 29.964 30.300 -0.009 0.000 0.932 119 R HN 0.276 nan 8.270 nan 0.000 0.477 120 F N 1.910 121.875 119.950 0.025 0.000 2.879 120 F HA 0.377 4.904 4.527 -0.001 0.000 0.354 120 F C -0.174 175.633 175.800 0.011 0.000 1.291 120 F CA -0.923 57.137 58.000 0.101 0.000 1.238 120 F CB 0.411 39.565 39.000 0.256 0.000 1.005 120 F HN -0.121 nan 8.300 nan 0.000 0.508 121 M N 1.476 121.000 119.600 -0.128 0.000 2.206 121 M HA -0.323 4.156 4.480 -0.001 0.000 0.197 121 M C 0.337 176.293 176.300 -0.573 0.000 0.375 121 M CA 1.249 56.351 55.300 -0.330 0.000 0.410 121 M CB -1.449 30.926 32.600 -0.375 0.000 1.204 121 M HN 0.465 nan 8.290 nan 0.000 0.932 122 D N -0.921 119.306 120.400 -0.288 0.000 2.983 122 D HA -0.187 4.452 4.640 -0.001 0.000 0.225 122 D C -0.154 176.010 176.300 -0.226 0.000 1.174 122 D CA 1.575 55.440 54.000 -0.225 0.000 0.831 122 D CB -0.170 40.499 40.800 -0.217 0.000 1.104 122 D HN 0.738 nan 8.370 nan 0.000 0.421 123 H N -0.321 118.746 119.070 -0.005 0.000 2.760 123 H HA 0.485 5.040 4.556 -0.002 0.000 0.301 123 H C -0.059 175.428 175.328 0.266 0.000 1.498 123 H CA -0.430 55.637 56.048 0.031 0.000 1.525 123 H CB 0.236 29.872 29.762 -0.211 0.000 1.771 123 H HN -0.069 nan 8.280 nan 0.000 0.827 124 D N 0.687 121.350 120.400 0.439 0.000 2.411 124 D HA 0.089 4.729 4.640 -0.001 0.000 0.225 124 D C -0.598 175.947 176.300 0.407 0.000 1.156 124 D CA 0.011 54.219 54.000 0.347 0.000 0.874 124 D CB -0.318 40.599 40.800 0.195 0.000 1.034 124 D HN 0.269 nan 8.370 nan 0.000 0.502 125 Y N 4.158 124.580 120.300 0.203 0.000 2.313 125 Y HA 0.342 4.890 4.550 -0.003 0.000 0.332 125 Y C -1.907 173.953 175.900 -0.066 0.000 1.071 125 Y CA -2.075 55.931 58.100 -0.156 0.000 1.169 125 Y CB 1.216 39.497 38.460 -0.298 0.000 1.192 125 Y HN 0.253 nan 8.280 nan 0.000 0.487 126 P HA 0.229 nan 4.420 nan 0.000 0.274 126 P C -1.154 176.273 177.300 0.212 0.000 1.504 126 P CA -0.256 62.866 63.100 0.037 0.000 1.011 126 P CB 0.696 32.349 31.700 -0.078 0.000 1.366 127 A N 3.890 126.909 122.820 0.331 0.000 2.535 127 A HA 0.283 4.603 4.320 -0.001 0.000 0.290 127 A C 0.473 178.335 177.584 0.463 0.000 1.270 127 A CA 0.446 52.722 52.037 0.398 0.000 0.937 127 A CB -0.827 18.308 19.000 0.225 0.000 1.096 127 A HN 0.473 nan 8.150 nan 0.000 0.534 128 T N 2.131 116.886 114.554 0.334 0.000 2.824 128 T HA 0.603 4.952 4.350 -0.001 0.000 0.280 128 T C 0.469 174.971 174.700 -0.329 0.000 0.995 128 T CA 0.149 62.306 62.100 0.095 0.000 1.009 128 T CB 1.657 70.532 68.868 0.012 0.000 0.955 128 T HN 0.933 nan 8.240 nan 0.000 0.452 129 A N 2.471 124.887 122.820 -0.674 0.000 2.371 129 A HA 0.528 4.847 4.320 -0.001 0.000 0.257 129 A C 0.635 177.977 177.584 -0.403 0.000 1.089 129 A CA -0.583 50.805 52.037 -1.081 0.000 0.794 129 A CB 0.007 18.574 19.000 -0.722 0.000 1.029 129 A HN 0.773 nan 8.150 nan 0.000 0.488 130 S N 1.419 116.930 115.700 -0.314 0.000 2.546 130 S HA 0.037 4.506 4.470 -0.001 0.000 0.290 130 S C 0.740 175.320 174.600 -0.034 0.000 1.262 130 S CA -0.149 57.986 58.200 -0.109 0.000 1.083 130 S CB -0.156 62.996 63.200 -0.080 0.000 0.859 130 S HN 0.652 nan 8.310 nan 0.000 0.495 131 F N 3.153 123.041 119.950 -0.103 0.000 2.192 131 F HA -0.199 4.327 4.527 -0.002 0.000 0.301 131 F C 1.573 177.339 175.800 -0.057 0.000 1.079 131 F CA 1.654 59.610 58.000 -0.074 0.000 1.303 131 F CB -0.235 38.731 39.000 -0.057 0.000 1.024 131 F HN 0.531 nan 8.300 nan 0.000 0.494 132 D N -0.197 120.136 120.400 -0.113 0.000 2.097 132 D HA -0.156 4.483 4.640 -0.001 0.000 0.195 132 D C 2.537 178.720 176.300 -0.195 0.000 0.989 132 D CA 1.781 55.678 54.000 -0.170 0.000 0.827 132 D CB -0.598 40.167 40.800 -0.058 0.000 0.966 132 D HN 0.221 nan 8.370 nan 0.000 0.456 133 V N 0.577 120.408 119.914 -0.138 0.000 2.427 133 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 133 V C 2.626 178.631 176.094 -0.149 0.000 1.051 133 V CA 0.914 63.144 62.300 -0.118 0.000 1.048 133 V CB -0.425 31.349 31.823 -0.083 0.000 0.666 133 V HN 0.049 nan 8.190 nan 0.000 0.456 134 V N -1.004 118.801 119.914 -0.183 0.000 2.295 134 V HA -0.302 3.817 4.120 -0.001 0.000 0.246 134 V C 2.553 178.508 176.094 -0.232 0.000 1.049 134 V CA 2.312 64.513 62.300 -0.166 0.000 1.024 134 V CB -0.827 30.924 31.823 -0.121 0.000 0.648 134 V HN 0.627 nan 8.190 nan 0.000 0.447 135 C N 0.195 119.247 119.300 -0.414 0.000 2.429 135 C HA -0.090 4.369 4.460 -0.001 0.000 0.277 135 C C 3.123 177.985 174.990 -0.214 0.000 1.262 135 C CA 0.819 59.605 59.018 -0.386 0.000 1.733 135 C CB -1.333 26.060 27.740 -0.579 0.000 2.010 135 C HN 0.643 nan 8.230 nan 0.000 0.483 136 A N 0.156 122.866 122.820 -0.183 0.000 1.902 136 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 136 A C 2.108 179.634 177.584 -0.097 0.000 1.181 136 A CA 1.506 53.474 52.037 -0.116 0.000 0.623 136 A CB -0.603 18.340 19.000 -0.094 0.000 0.818 136 A HN 0.616 nan 8.150 nan 0.000 0.443 137 L N -0.691 120.470 121.223 -0.102 0.000 2.056 137 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 137 L C 2.538 179.363 176.870 -0.074 0.000 1.078 137 L CA 1.041 55.829 54.840 -0.086 0.000 0.749 137 L CB -0.488 41.521 42.059 -0.083 0.000 0.901 137 L HN 0.252 nan 8.230 nan 0.000 0.433 138 V N -0.370 119.497 119.914 -0.078 0.000 2.358 138 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 138 V C 2.086 178.149 176.094 -0.051 0.000 1.047 138 V CA 1.800 64.065 62.300 -0.057 0.000 1.035 138 V CB -0.488 31.300 31.823 -0.057 0.000 0.658 138 V HN 0.414 nan 8.190 nan 0.000 0.452 139 D N 0.543 120.905 120.400 -0.064 0.000 2.117 139 D HA -0.130 4.509 4.640 -0.001 0.000 0.197 139 D C 2.238 178.516 176.300 -0.036 0.000 0.987 139 D CA 1.657 55.628 54.000 -0.047 0.000 0.829 139 D CB -0.390 40.377 40.800 -0.054 0.000 0.961 139 D HN 0.425 nan 8.370 nan 0.000 0.460 140 A N 1.104 123.898 122.820 -0.043 0.000 1.908 140 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 140 A C 2.333 179.899 177.584 -0.031 0.000 1.181 140 A CA 2.433 54.449 52.037 -0.035 0.000 0.627 140 A CB -0.813 18.158 19.000 -0.048 0.000 0.818 140 A HN 0.243 nan 8.150 nan 0.000 0.445 141 A N -0.426 122.372 122.820 -0.036 0.000 1.933 141 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 141 A C 2.129 179.703 177.584 -0.016 0.000 1.175 141 A CA 1.883 53.903 52.037 -0.028 0.000 0.628 141 A CB -0.389 18.594 19.000 -0.028 0.000 0.814 141 A HN 0.572 nan 8.150 nan 0.000 0.444 142 K N -0.628 119.762 120.400 -0.016 0.000 2.031 142 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 142 K C 1.975 178.571 176.600 -0.006 0.000 1.049 142 K CA 1.197 57.479 56.287 -0.009 0.000 0.939 142 K CB -0.143 32.350 32.500 -0.011 0.000 0.717 142 K HN 0.343 nan 8.250 nan 0.000 0.438 143 E N 1.057 121.252 120.200 -0.008 0.000 2.118 143 E HA -0.161 4.188 4.350 -0.001 0.000 0.195 143 E C 1.971 178.572 176.600 0.001 0.000 0.992 143 E CA 1.103 57.502 56.400 -0.003 0.000 0.804 143 E CB -0.106 29.592 29.700 -0.003 0.000 0.741 143 E HN 0.315 nan 8.360 nan 0.000 0.458 144 L N 0.314 121.537 121.223 -0.000 0.000 2.492 144 L HA 0.011 4.350 4.340 -0.001 0.000 0.223 144 L C 0.488 177.361 176.870 0.005 0.000 1.132 144 L CA -0.007 54.836 54.840 0.004 0.000 0.850 144 L CB -0.411 41.648 42.059 0.000 0.000 0.966 144 L HN 0.105 nan 8.230 nan 0.000 0.454 145 N N 0.905 119.607 118.700 0.002 0.000 2.738 145 N HA -0.221 4.518 4.740 -0.001 0.000 0.249 145 N C -0.663 174.851 175.510 0.006 0.000 1.047 145 N CA 0.417 53.470 53.050 0.005 0.000 0.707 145 N CB -1.151 37.340 38.487 0.007 0.000 0.937 145 N HN 0.308 nan 8.380 nan 0.000 0.545 146 I N 0.847 121.418 120.570 0.002 0.000 2.355 146 I HA 0.337 4.506 4.170 -0.001 0.000 0.288 146 I C -1.836 174.284 176.117 0.005 0.000 0.999 146 I CA -2.047 59.256 61.300 0.004 0.000 1.163 146 I CB 1.430 39.427 38.000 -0.005 0.000 1.316 146 I HN 0.026 nan 8.210 nan 0.000 0.454 147 P HA 0.165 nan 4.420 nan 0.000 0.264 147 P C -0.943 176.369 177.300 0.020 0.000 1.193 147 P CA 0.014 63.126 63.100 0.020 0.000 0.763 147 P CB 0.649 32.367 31.700 0.030 0.000 0.810 148 A N 2.761 125.593 122.820 0.019 0.000 2.488 148 A HA 0.579 4.898 4.320 -0.001 0.000 0.298 148 A C -1.015 176.588 177.584 0.031 0.000 1.044 148 A CA -0.781 51.269 52.037 0.021 0.000 0.693 148 A CB 1.156 20.158 19.000 0.003 0.000 1.272 148 A HN 0.263 nan 8.150 nan 0.000 0.402 149 K N 0.583 121.011 120.400 0.047 0.000 2.205 149 K HA 0.610 4.929 4.320 -0.001 0.000 0.279 149 K C -0.588 176.057 176.600 0.075 0.000 1.027 149 K CA -0.224 56.096 56.287 0.056 0.000 0.932 149 K CB 1.548 34.086 32.500 0.063 0.000 1.032 149 K HN 0.388 nan 8.250 nan 0.000 0.466 150 V N 2.069 122.023 119.914 0.067 0.000 2.495 150 V HA 0.889 5.008 4.120 -0.001 0.000 0.298 150 V C 0.420 176.562 176.094 0.080 0.000 1.031 150 V CA -0.271 62.080 62.300 0.085 0.000 0.871 150 V CB 1.236 33.094 31.823 0.058 0.000 0.988 150 V HN 0.912 nan 8.190 nan 0.000 0.432 151 G N 3.926 112.793 108.800 0.111 0.000 2.323 151 G HA2 0.228 4.187 3.960 -0.001 0.000 0.291 151 G HA3 0.228 4.187 3.960 -0.001 0.000 0.291 151 G C -1.394 173.505 174.900 -0.001 0.000 1.278 151 G CA -1.073 44.053 45.100 0.042 0.000 0.860 151 G HN 0.522 nan 8.290 nan 0.000 0.504 152 K N -0.030 120.287 120.400 -0.138 0.000 2.401 152 K HA 0.474 4.793 4.320 -0.001 0.000 0.278 152 K C 0.524 176.921 176.600 -0.339 0.000 1.018 152 K CA 0.547 56.670 56.287 -0.273 0.000 0.981 152 K CB 1.067 33.210 32.500 -0.595 0.000 0.933 152 K HN 0.740 nan 8.250 nan 0.000 0.477 153 G N 1.412 109.884 108.800 -0.547 0.000 2.644 153 G HA2 0.637 4.597 3.960 -0.001 0.000 0.307 153 G HA3 0.637 4.597 3.960 -0.001 0.000 0.307 153 G C -1.792 173.058 174.900 -0.083 0.000 1.250 153 G CA -0.522 44.039 45.100 -0.898 0.000 0.996 153 G HN 0.449 nan 8.290 nan 0.000 0.489 154 F N 0.510 120.354 119.950 -0.177 0.000 2.562 154 F HA 0.576 5.102 4.527 -0.001 0.000 0.319 154 F C -0.235 175.523 175.800 -0.070 0.000 1.154 154 F CA -0.872 57.083 58.000 -0.076 0.000 0.931 154 F CB 2.327 41.240 39.000 -0.146 0.000 1.198 154 F HN 0.288 nan 8.300 nan 0.000 0.444 155 S N 4.216 119.519 115.700 -0.662 0.000 2.415 155 S HA 0.285 4.754 4.470 -0.001 0.000 0.313 155 S C 0.005 174.179 174.600 -0.710 0.000 1.067 155 S CA -0.388 57.522 58.200 -0.484 0.000 1.099 155 S CB 0.887 63.876 63.200 -0.352 0.000 0.991 155 S HN 0.721 nan 8.310 nan 0.000 0.491 156 T N 1.402 115.710 114.554 -0.410 0.000 2.922 156 T HA 0.225 4.574 4.350 -0.001 0.000 0.285 156 T C 0.462 175.094 174.700 -0.114 0.000 1.005 156 T CA -0.530 61.426 62.100 -0.240 0.000 1.061 156 T CB 0.770 69.671 68.868 0.056 0.000 1.007 156 T HN 0.374 nan 8.240 nan 0.000 0.502 157 D N 1.343 121.705 120.400 -0.063 0.000 2.366 157 D HA 0.182 4.821 4.640 -0.001 0.000 0.205 157 D C -0.300 176.019 176.300 0.032 0.000 1.022 157 D CA 0.392 54.378 54.000 -0.023 0.000 0.868 157 D CB 0.224 41.010 40.800 -0.023 0.000 0.953 157 D HN 0.175 nan 8.370 nan 0.000 0.514 158 L N 1.415 122.669 121.223 0.052 0.000 2.337 158 L HA 0.217 4.556 4.340 -0.001 0.000 0.269 158 L C 0.680 177.596 176.870 0.077 0.000 1.018 158 L CA -0.606 54.287 54.840 0.089 0.000 0.876 158 L CB 0.453 42.563 42.059 0.086 0.000 1.236 158 L HN -0.098 nan 8.230 nan 0.000 0.436 159 F N 3.625 123.518 119.950 -0.095 0.000 2.091 159 F HA -0.175 4.351 4.527 -0.002 0.000 0.299 159 F C 0.529 176.118 175.800 -0.352 0.000 1.103 159 F CA 1.448 59.293 58.000 -0.259 0.000 1.228 159 F CB 0.084 38.841 39.000 -0.405 0.000 0.984 159 F HN 0.347 nan 8.300 nan 0.000 0.477 160 Y N 1.515 121.949 120.300 0.224 0.000 2.676 160 Y HA 0.196 4.745 4.550 -0.002 0.000 0.338 160 Y C 0.079 176.005 175.900 0.043 0.000 1.057 160 Y CA -1.021 57.141 58.100 0.104 0.000 1.314 160 Y CB -0.479 38.077 38.460 0.160 0.000 1.164 160 Y HN -0.079 nan 8.280 nan 0.000 0.509 161 N N 4.427 123.169 118.700 0.069 0.000 2.411 161 N HA 0.118 4.857 4.740 -0.001 0.000 0.259 161 N C -1.736 173.803 175.510 0.050 0.000 1.103 161 N CA -1.690 51.388 53.050 0.046 0.000 0.954 161 N CB 1.433 39.915 38.487 -0.009 0.000 1.085 161 N HN 0.307 nan 8.380 nan 0.000 0.485 162 P HA -0.071 nan 4.420 nan 0.000 0.217 162 P C -0.312 176.999 177.300 0.018 0.000 1.150 162 P CA 1.088 64.212 63.100 0.039 0.000 0.832 162 P CB 0.259 31.981 31.700 0.038 0.000 0.787 163 Q N 0.129 119.933 119.800 0.007 0.000 2.641 163 Q HA 0.065 4.405 4.340 -0.001 0.000 0.225 163 Q C 0.900 176.883 176.000 -0.028 0.000 1.309 163 Q CA 0.216 56.011 55.803 -0.012 0.000 0.935 163 Q CB -0.307 28.419 28.738 -0.020 0.000 1.557 163 Q HN 0.308 nan 8.270 nan 0.000 0.563 164 T N -1.908 112.635 114.554 -0.018 0.000 3.025 164 T HA -0.151 4.198 4.350 -0.001 0.000 0.270 164 T C 1.171 175.849 174.700 -0.037 0.000 1.126 164 T CA 0.976 63.062 62.100 -0.024 0.000 1.105 164 T CB 0.139 69.004 68.868 -0.006 0.000 0.884 164 T HN 0.472 nan 8.240 nan 0.000 0.522 165 E N -0.005 120.171 120.200 -0.040 0.000 2.299 165 E HA 0.129 4.478 4.350 -0.001 0.000 0.193 165 E C 1.834 178.388 176.600 -0.077 0.000 0.998 165 E CA 0.097 56.470 56.400 -0.045 0.000 0.851 165 E CB -0.134 29.547 29.700 -0.033 0.000 0.795 165 E HN 0.322 nan 8.360 nan 0.000 0.492 166 L N 1.248 122.406 121.223 -0.109 0.000 2.043 166 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 166 L C 2.205 178.936 176.870 -0.231 0.000 1.075 166 L CA 2.031 56.756 54.840 -0.191 0.000 0.752 166 L CB -0.614 41.304 42.059 -0.234 0.000 0.891 166 L HN 0.046 nan 8.230 nan 0.000 0.432 167 A N -1.312 121.400 122.820 -0.180 0.000 1.892 167 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 167 A C 2.218 179.732 177.584 -0.117 0.000 1.188 167 A CA 1.952 53.891 52.037 -0.163 0.000 0.631 167 A CB -0.641 18.297 19.000 -0.104 0.000 0.822 167 A HN 0.602 nan 8.150 nan 0.000 0.447 168 Q N -0.775 118.978 119.800 -0.078 0.000 2.167 168 Q HA -0.018 4.321 4.340 -0.001 0.000 0.202 168 Q C 2.173 178.143 176.000 -0.050 0.000 0.970 168 Q CA 0.830 56.604 55.803 -0.048 0.000 0.855 168 Q CB -0.366 28.354 28.738 -0.030 0.000 0.911 168 Q HN 0.730 nan 8.270 nan 0.000 0.438 169 L N -0.069 121.118 121.223 -0.060 0.000 2.046 169 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 169 L C 2.313 179.217 176.870 0.057 0.000 1.077 169 L CA 1.037 55.879 54.840 0.003 0.000 0.747 169 L CB -0.159 41.884 42.059 -0.027 0.000 0.896 169 L HN 0.297 nan 8.230 nan 0.000 0.432 170 M N -0.920 118.607 119.600 -0.122 0.000 2.229 170 M HA -0.209 4.270 4.480 -0.001 0.000 0.264 170 M C 1.835 178.203 176.300 0.112 0.000 1.063 170 M CA 1.602 56.818 55.300 -0.139 0.000 1.114 170 M CB -0.528 31.749 32.600 -0.538 0.000 1.387 170 M HN 0.285 nan 8.290 nan 0.000 0.420 171 N N 0.928 119.631 118.700 0.004 0.000 2.244 171 N HA -0.119 4.620 4.740 -0.001 0.000 0.183 171 N C 1.367 176.791 175.510 -0.143 0.000 1.016 171 N CA 1.326 54.375 53.050 -0.002 0.000 0.866 171 N CB 0.061 38.549 38.487 0.002 0.000 0.980 171 N HN 0.236 nan 8.380 nan 0.000 0.430 172 K N -1.173 119.129 120.400 -0.162 0.000 2.148 172 K HA -0.040 4.279 4.320 -0.001 0.000 0.204 172 K C 0.685 176.911 176.600 -0.624 0.000 1.050 172 K CA 0.856 56.917 56.287 -0.377 0.000 0.942 172 K CB -0.090 32.222 32.500 -0.313 0.000 0.724 172 K HN 0.221 nan 8.250 nan 0.000 0.446 173 F N 0.294 120.140 119.950 -0.174 0.000 2.765 173 F HA 0.091 4.618 4.527 -0.001 0.000 0.302 173 F C -0.015 175.758 175.800 -0.044 0.000 1.111 173 F CA 0.162 58.135 58.000 -0.046 0.000 1.359 173 F CB 0.026 39.171 39.000 0.241 0.000 1.097 173 F HN 0.113 nan 8.300 nan 0.000 0.577 174 H N -1.587 117.605 119.070 0.203 0.000 2.826 174 H HA -0.192 4.363 4.556 -0.001 0.000 0.306 174 H C -0.228 175.128 175.328 0.046 0.000 1.235 174 H CA 0.067 56.172 56.048 0.094 0.000 1.150 174 H CB -2.432 27.340 29.762 0.017 0.000 1.409 174 H HN 0.103 nan 8.280 nan 0.000 0.420 175 F N 0.275 120.271 119.950 0.076 0.000 2.484 175 F HA 0.016 4.542 4.527 -0.002 0.000 0.360 175 F C 1.694 177.501 175.800 0.011 0.000 1.101 175 F CA -0.443 57.569 58.000 0.019 0.000 1.251 175 F CB 0.570 39.545 39.000 -0.041 0.000 1.132 175 F HN -0.047 nan 8.300 nan 0.000 0.570 176 L N 2.561 123.852 121.223 0.113 0.000 2.023 176 L HA 0.158 4.498 4.340 -0.001 0.000 0.205 176 L C 1.065 177.994 176.870 0.097 0.000 1.073 176 L CA 1.334 56.235 54.840 0.102 0.000 0.745 176 L CB -1.148 40.982 42.059 0.120 0.000 0.900 176 L HN 0.702 nan 8.230 nan 0.000 0.435 177 A N -2.235 120.657 122.820 0.119 0.000 2.568 177 A HA 0.708 5.027 4.320 -0.001 0.000 0.291 177 A C -1.564 176.107 177.584 0.146 0.000 1.159 177 A CA -0.450 51.663 52.037 0.128 0.000 0.679 177 A CB 1.226 20.365 19.000 0.232 0.000 1.285 177 A HN -0.236 nan 8.150 nan 0.000 0.428 178 V N 1.034 121.036 119.914 0.146 0.000 2.656 178 V HA 0.665 4.784 4.120 -0.001 0.000 0.307 178 V C -0.408 175.787 176.094 0.169 0.000 1.051 178 V CA -0.193 62.206 62.300 0.165 0.000 0.893 178 V CB 1.630 33.523 31.823 0.117 0.000 0.999 178 V HN 1.207 nan 8.190 nan 0.000 0.426 179 E N 4.162 124.464 120.200 0.169 0.000 2.359 179 E HA 0.637 4.986 4.350 -0.001 0.000 0.223 179 E C -0.638 175.999 176.600 0.061 0.000 0.877 179 E CA -0.805 55.684 56.400 0.149 0.000 0.887 179 E CB 1.319 31.145 29.700 0.211 0.000 1.890 179 E HN 0.345 nan 8.360 nan 0.000 0.419 180 M N -0.373 119.252 119.600 0.041 0.000 3.039 180 M HA 0.367 4.847 4.480 -0.001 0.000 0.442 180 M C -0.614 175.636 176.300 -0.083 0.000 1.408 180 M CA 0.167 55.452 55.300 -0.025 0.000 0.804 180 M CB 0.761 33.377 32.600 0.027 0.000 1.471 180 M HN 0.469 nan 8.290 nan 0.000 0.516 181 E N -0.922 119.204 120.200 -0.125 0.000 2.783 181 E HA 0.198 4.547 4.350 -0.001 0.000 0.205 181 E C 1.571 177.990 176.600 -0.300 0.000 0.955 181 E CA 0.325 56.589 56.400 -0.226 0.000 1.594 181 E CB 0.233 29.717 29.700 -0.361 0.000 1.686 181 E HN 0.062 nan 8.360 nan 0.000 0.902 182 S N 1.431 116.942 115.700 -0.314 0.000 2.378 182 S HA -0.326 4.143 4.470 -0.001 0.000 0.229 182 S C 2.124 176.216 174.600 -0.848 0.000 1.052 182 S CA 1.739 59.541 58.200 -0.662 0.000 1.084 182 S CB -0.560 62.381 63.200 -0.431 0.000 0.950 182 S HN 0.433 nan 8.310 nan 0.000 0.440 183 A N 0.904 123.437 122.820 -0.479 0.000 2.024 183 A HA 0.006 4.325 4.320 -0.001 0.000 0.220 183 A C 2.236 179.667 177.584 -0.255 0.000 1.164 183 A CA 1.881 53.724 52.037 -0.322 0.000 0.643 183 A CB -1.135 17.716 19.000 -0.247 0.000 0.806 183 A HN 0.566 nan 8.150 nan 0.000 0.451 184 G N -0.923 107.723 108.800 -0.256 0.000 2.411 184 G HA2 0.002 3.962 3.960 -0.001 0.000 0.213 184 G HA3 0.002 3.962 3.960 -0.001 0.000 0.213 184 G C 1.524 176.348 174.900 -0.127 0.000 1.166 184 G CA 0.610 45.604 45.100 -0.178 0.000 0.802 184 G HN 0.396 nan 8.290 nan 0.000 0.533 185 L N -0.185 120.940 121.223 -0.163 0.000 1.994 185 L HA -0.010 4.329 4.340 -0.001 0.000 0.208 185 L C 2.765 179.770 176.870 0.226 0.000 1.071 185 L CA 1.463 56.303 54.840 -0.000 0.000 0.745 185 L CB -0.387 41.645 42.059 -0.045 0.000 0.892 185 L HN 0.295 nan 8.230 nan 0.000 0.431 186 F N 0.257 120.232 119.950 0.043 0.000 2.065 186 F HA -0.227 4.299 4.527 -0.002 0.000 0.298 186 F C -0.029 175.789 175.800 0.030 0.000 1.112 186 F CA 0.769 58.804 58.000 0.059 0.000 1.212 186 F CB -1.874 37.171 39.000 0.076 0.000 0.975 186 F HN 0.242 nan 8.300 nan 0.000 0.476 187 P HA -0.141 nan 4.420 nan 0.000 0.218 187 P C 1.525 178.807 177.300 -0.030 0.000 1.149 187 P CA 1.379 64.407 63.100 -0.120 0.000 0.817 187 P CB -0.093 31.242 31.700 -0.608 0.000 0.785 188 I N -0.605 120.000 120.570 0.058 0.000 2.226 188 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 188 I C 2.309 178.540 176.117 0.190 0.000 1.100 188 I CA 1.447 62.855 61.300 0.180 0.000 1.374 188 I CB -0.803 37.355 38.000 0.265 0.000 1.057 188 I HN -0.072 nan 8.210 nan 0.000 0.413 189 A N 0.623 123.508 122.820 0.110 0.000 1.877 189 A HA -0.246 4.073 4.320 -0.001 0.000 0.216 189 A C 1.967 179.470 177.584 -0.136 0.000 1.186 189 A CA 2.093 53.996 52.037 -0.224 0.000 0.620 189 A CB -0.617 18.359 19.000 -0.040 0.000 0.822 189 A HN 0.336 nan 8.150 nan 0.000 0.443 190 D N -0.376 120.019 120.400 -0.008 0.000 2.104 190 D HA -0.158 4.481 4.640 -0.001 0.000 0.194 190 D C 1.831 178.109 176.300 -0.037 0.000 0.994 190 D CA 1.396 55.400 54.000 0.006 0.000 0.830 190 D CB -0.534 40.331 40.800 0.109 0.000 0.959 190 D HN 0.317 nan 8.370 nan 0.000 0.452 191 L N -0.118 121.072 121.223 -0.055 0.000 2.043 191 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 191 L C 1.547 178.216 176.870 -0.335 0.000 1.075 191 L CA 1.667 56.398 54.840 -0.182 0.000 0.752 191 L CB -0.669 41.253 42.059 -0.227 0.000 0.891 191 L HN 0.087 nan 8.230 nan 0.000 0.432 192 Y N -0.026 120.199 120.300 -0.124 0.000 2.462 192 Y HA 0.341 4.891 4.550 0.000 0.000 0.293 192 Y C 1.741 177.550 175.900 -0.152 0.000 1.195 192 Y CA 0.238 58.255 58.100 -0.138 0.000 1.276 192 Y CB -0.469 37.873 38.460 -0.196 0.000 1.082 192 Y HN 0.283 nan 8.280 nan 0.000 0.514 193 G N 0.358 109.121 108.800 -0.061 0.000 2.258 193 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.274 193 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.274 193 G C 0.392 175.253 174.900 -0.065 0.000 1.021 193 G CA 0.327 45.399 45.100 -0.048 0.000 0.798 193 G HN 0.649 nan 8.290 nan 0.000 0.507 194 A N -0.952 121.770 122.820 -0.163 0.000 2.637 194 A HA 0.993 5.312 4.320 -0.001 0.000 0.258 194 A C 0.495 177.983 177.584 -0.160 0.000 1.250 194 A CA -0.624 51.291 52.037 -0.204 0.000 0.931 194 A CB 1.027 19.740 19.000 -0.478 0.000 1.488 194 A HN 0.486 nan 8.150 nan 0.000 0.464 195 R N -1.499 118.962 120.500 -0.065 0.000 2.740 195 R HA 0.728 5.067 4.340 -0.001 0.000 0.282 195 R C -0.923 175.450 176.300 0.122 0.000 0.969 195 R CA -0.379 55.727 56.100 0.010 0.000 0.918 195 R CB 2.274 32.585 30.300 0.019 0.000 1.175 195 R HN 0.958 nan 8.270 nan 0.000 0.464 196 A N 0.595 123.462 122.820 0.078 0.000 2.572 196 A HA 0.869 5.189 4.320 -0.001 0.000 0.295 196 A C -1.070 176.516 177.584 0.004 0.000 1.072 196 A CA -0.527 51.607 52.037 0.162 0.000 0.691 196 A CB 2.298 21.515 19.000 0.360 0.000 1.291 196 A HN 0.792 nan 8.150 nan 0.000 0.404 197 G N -1.343 107.534 108.800 0.129 0.000 2.649 197 G HA2 0.633 4.592 3.960 -0.001 0.000 0.290 197 G HA3 0.633 4.592 3.960 -0.001 0.000 0.290 197 G C -1.533 173.510 174.900 0.239 0.000 1.426 197 G CA 0.118 45.262 45.100 0.073 0.000 0.794 197 G HN 1.917 nan 8.290 nan 0.000 0.483 198 C N 0.257 119.667 119.300 0.182 0.000 2.891 198 C HA 0.823 5.282 4.460 -0.001 0.000 0.342 198 C C -1.176 173.702 174.990 -0.188 0.000 1.126 198 C CA -0.586 58.448 59.018 0.027 0.000 1.322 198 C CB 0.282 28.066 27.740 0.074 0.000 1.763 198 C HN 0.892 nan 8.230 nan 0.000 0.491 199 I N 5.482 125.904 120.570 -0.247 0.000 2.534 199 I HA 0.709 4.878 4.170 -0.001 0.000 0.288 199 I C -0.768 175.178 176.117 -0.286 0.000 1.077 199 I CA 0.029 61.167 61.300 -0.270 0.000 1.051 199 I CB 1.287 39.181 38.000 -0.176 0.000 1.234 199 I HN 0.822 nan 8.210 nan 0.000 0.425 200 C N 3.755 122.874 119.300 -0.302 0.000 2.889 200 C HA 0.652 5.112 4.460 -0.001 0.000 0.307 200 C C 0.050 174.999 174.990 -0.069 0.000 1.251 200 C CA -0.516 58.395 59.018 -0.179 0.000 1.593 200 C CB 2.007 29.626 27.740 -0.201 0.000 2.104 200 C HN 0.725 nan 8.230 nan 0.000 0.476 201 T N 1.243 115.801 114.554 0.006 0.000 2.770 201 T HA 0.476 4.825 4.350 -0.001 0.000 0.283 201 T C -0.510 174.247 174.700 0.095 0.000 0.988 201 T CA -0.199 61.936 62.100 0.059 0.000 0.957 201 T CB 0.384 69.316 68.868 0.106 0.000 0.930 201 T HN 0.504 nan 8.240 nan 0.000 0.443 202 V N 6.407 126.380 119.914 0.099 0.000 2.458 202 V HA 0.087 4.207 4.120 -0.001 0.000 0.287 202 V C 1.664 177.840 176.094 0.136 0.000 1.009 202 V CA 0.776 63.144 62.300 0.112 0.000 1.091 202 V CB 0.331 32.221 31.823 0.111 0.000 0.960 202 V HN 1.090 nan 8.190 nan 0.000 0.476 203 S N 2.224 118.007 115.700 0.138 0.000 2.492 203 S HA 0.108 4.577 4.470 -0.001 0.000 0.218 203 S C 0.386 175.117 174.600 0.219 0.000 1.016 203 S CA 0.165 58.459 58.200 0.157 0.000 0.916 203 S CB 0.093 63.370 63.200 0.129 0.000 0.791 203 S HN 0.908 nan 8.310 nan 0.000 0.513 204 D N -0.766 119.759 120.400 0.209 0.000 2.622 204 D HA 0.177 4.816 4.640 -0.001 0.000 0.255 204 D C -1.781 174.675 176.300 0.259 0.000 1.246 204 D CA -0.518 53.680 54.000 0.330 0.000 0.795 204 D CB 0.816 41.636 40.800 0.035 0.000 1.369 204 D HN 0.107 nan 8.370 nan 0.000 0.425 205 H N 0.983 120.244 119.070 0.318 0.000 2.505 205 H HA 0.304 4.859 4.556 -0.001 0.000 0.338 205 H C 0.778 176.111 175.328 0.010 0.000 1.057 205 H CA -0.600 55.492 56.048 0.073 0.000 1.202 205 H CB 1.783 31.521 29.762 -0.039 0.000 1.466 205 H HN 0.568 nan 8.280 nan 0.000 0.499 206 I N 2.098 122.656 120.570 -0.019 0.000 3.059 206 I HA -0.001 4.168 4.170 -0.001 0.000 0.270 206 I C 0.482 176.648 176.117 0.082 0.000 1.238 206 I CA 0.664 61.961 61.300 -0.004 0.000 1.478 206 I CB 0.223 38.152 38.000 -0.119 0.000 1.097 206 I HN 0.354 nan 8.210 nan 0.000 0.455 207 L N 1.105 122.467 121.223 0.231 0.000 2.585 207 L HA 0.137 4.476 4.340 -0.001 0.000 0.226 207 L C 0.409 177.302 176.870 0.038 0.000 1.113 207 L CA 0.289 55.184 54.840 0.091 0.000 0.876 207 L CB -0.261 41.861 42.059 0.105 0.000 1.072 207 L HN 0.649 nan 8.230 nan 0.000 0.468 208 H N -5.187 113.959 119.070 0.126 0.000 4.347 208 H HA 0.075 4.630 4.556 -0.001 0.000 0.265 208 H C -0.002 175.372 175.328 0.076 0.000 1.040 208 H CA -1.176 54.890 56.048 0.030 0.000 1.225 208 H CB -1.853 27.858 29.762 -0.085 0.000 3.723 208 H HN 0.076 nan 8.280 nan 0.000 0.652 209 H N 1.673 120.856 119.070 0.188 0.000 3.128 209 H HA -0.055 4.501 4.556 -0.001 0.000 0.258 209 H C 0.019 175.473 175.328 0.210 0.000 0.812 209 H CA 1.659 57.831 56.048 0.208 0.000 1.446 209 H CB 0.535 30.381 29.762 0.140 0.000 1.303 209 H HN 0.732 nan 8.280 nan 0.000 0.512 217 R N 0.814 121.353 120.500 0.065 0.000 2.093 217 R HA 0.194 4.533 4.340 -0.001 0.000 0.224 217 R C 1.967 178.333 176.300 0.110 0.000 1.101 217 R CA 0.899 57.049 56.100 0.084 0.000 0.979 217 R CB -0.282 30.060 30.300 0.069 0.000 0.877 217 R HN -0.081 nan 8.270 nan 0.000 0.441 218 Q N 1.134 120.988 119.800 0.090 0.000 2.230 218 Q HA -0.071 4.268 4.340 -0.001 0.000 0.202 218 Q C 1.463 177.575 176.000 0.187 0.000 0.963 218 Q CA 1.285 57.166 55.803 0.130 0.000 0.866 218 Q CB -0.370 28.408 28.738 0.067 0.000 0.931 218 Q HN 0.591 nan 8.270 nan 0.000 0.452 219 N N -0.224 118.552 118.700 0.127 0.000 2.104 219 N HA -0.160 4.579 4.740 -0.001 0.000 0.190 219 N C 1.851 177.430 175.510 0.115 0.000 1.024 219 N CA 1.212 54.328 53.050 0.110 0.000 0.853 219 N CB 0.114 38.647 38.487 0.076 0.000 1.008 219 N HN 0.036 nan 8.380 nan 0.000 0.424 220 S N -0.491 115.281 115.700 0.121 0.000 2.383 220 S HA -0.131 4.338 4.470 -0.001 0.000 0.227 220 S C 1.634 176.299 174.600 0.107 0.000 1.026 220 S CA 0.686 58.947 58.200 0.102 0.000 0.981 220 S CB -0.482 62.783 63.200 0.108 0.000 0.818 220 S HN 0.454 nan 8.310 nan 0.000 0.472 221 F N 2.019 121.986 119.950 0.028 0.000 2.113 221 F HA -0.047 4.479 4.527 -0.002 0.000 0.297 221 F C 2.422 178.232 175.800 0.017 0.000 1.103 221 F CA 1.778 59.788 58.000 0.017 0.000 1.248 221 F CB -0.424 38.593 39.000 0.028 0.000 0.999 221 F HN 0.270 nan 8.300 nan 0.000 0.475 222 Q N 0.039 119.949 119.800 0.183 0.000 2.170 222 Q HA -0.205 4.134 4.340 -0.001 0.000 0.203 222 Q C 1.882 177.872 176.000 -0.016 0.000 0.976 222 Q CA 1.824 57.710 55.803 0.139 0.000 0.858 222 Q CB -0.521 28.356 28.738 0.233 0.000 0.907 222 Q HN 0.618 nan 8.270 nan 0.000 0.433 223 N N 0.480 119.170 118.700 -0.018 0.000 2.106 223 N HA -0.125 4.614 4.740 -0.001 0.000 0.188 223 N C 1.880 177.314 175.510 -0.127 0.000 1.029 223 N CA 0.905 53.929 53.050 -0.042 0.000 0.848 223 N CB -0.088 38.393 38.487 -0.009 0.000 1.007 223 N HN 0.215 nan 8.380 nan 0.000 0.423 224 M N 0.463 119.948 119.600 -0.192 0.000 2.108 224 M HA -0.175 4.305 4.480 -0.001 0.000 0.261 224 M C 1.685 177.767 176.300 -0.364 0.000 1.066 224 M CA 1.440 56.582 55.300 -0.264 0.000 1.107 224 M CB 0.022 32.432 32.600 -0.317 0.000 1.356 224 M HN 0.141 nan 8.290 nan 0.000 0.406 225 M N 0.458 119.747 119.600 -0.518 0.000 2.159 225 M HA -0.187 4.292 4.480 -0.001 0.000 0.263 225 M C 1.911 177.931 176.300 -0.467 0.000 1.063 225 M CA 1.743 56.671 55.300 -0.620 0.000 1.110 225 M CB -1.245 30.819 32.600 -0.894 0.000 1.374 225 M HN 0.285 nan 8.290 nan 0.000 0.411 226 K N 0.180 120.411 120.400 -0.282 0.000 2.032 226 K HA -0.107 4.212 4.320 -0.001 0.000 0.209 226 K C 1.990 178.496 176.600 -0.155 0.000 1.048 226 K CA 1.264 57.461 56.287 -0.151 0.000 0.927 226 K CB -0.265 32.213 32.500 -0.037 0.000 0.712 226 K HN 0.277 nan 8.250 nan 0.000 0.441 227 I N 0.911 121.389 120.570 -0.153 0.000 2.179 227 I HA -0.303 3.866 4.170 -0.001 0.000 0.242 227 I C 2.549 178.571 176.117 -0.159 0.000 1.088 227 I CA 1.221 62.444 61.300 -0.128 0.000 1.357 227 I CB -0.468 37.463 38.000 -0.115 0.000 1.051 227 I HN 0.174 nan 8.210 nan 0.000 0.409 228 A N 1.098 123.788 122.820 -0.217 0.000 1.865 228 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 228 A C 2.323 179.762 177.584 -0.242 0.000 1.191 228 A CA 1.593 53.498 52.037 -0.220 0.000 0.623 228 A CB -1.002 17.841 19.000 -0.263 0.000 0.826 228 A HN 0.368 nan 8.150 nan 0.000 0.444 229 L N -0.645 120.365 121.223 -0.355 0.000 1.989 229 L HA -0.219 4.120 4.340 -0.001 0.000 0.211 229 L C 2.778 179.486 176.870 -0.269 0.000 1.071 229 L CA 1.595 56.130 54.840 -0.508 0.000 0.749 229 L CB -0.592 40.926 42.059 -0.902 0.000 0.890 229 L HN 0.365 nan 8.230 nan 0.000 0.431 230 E N 0.058 120.187 120.200 -0.119 0.000 2.077 230 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 230 E C 2.285 178.877 176.600 -0.013 0.000 0.989 230 E CA 1.368 57.780 56.400 0.020 0.000 0.800 230 E CB -0.326 29.391 29.700 0.027 0.000 0.746 230 E HN 0.478 nan 8.360 nan 0.000 0.452 231 A N 1.551 124.335 122.820 -0.060 0.000 1.933 231 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 231 A C 2.424 179.981 177.584 -0.046 0.000 1.175 231 A CA 2.022 54.024 52.037 -0.058 0.000 0.628 231 A CB -0.540 18.412 19.000 -0.080 0.000 0.814 231 A HN 0.265 nan 8.150 nan 0.000 0.444 232 A N 0.015 122.799 122.820 -0.060 0.000 1.902 232 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 232 A C 2.023 179.613 177.584 0.010 0.000 1.181 232 A CA 1.632 53.647 52.037 -0.036 0.000 0.623 232 A CB -0.470 18.488 19.000 -0.071 0.000 0.818 232 A HN 0.399 nan 8.150 nan 0.000 0.443 233 I N 0.078 120.674 120.570 0.043 0.000 2.179 233 I HA -0.215 3.954 4.170 -0.001 0.000 0.242 233 I C 2.217 178.357 176.117 0.038 0.000 1.088 233 I CA 1.641 62.986 61.300 0.075 0.000 1.357 233 I CB -1.225 36.853 38.000 0.129 0.000 1.051 233 I HN 0.370 nan 8.210 nan 0.000 0.409 234 K N 0.249 120.661 120.400 0.019 0.000 2.218 234 K HA -0.105 4.215 4.320 -0.001 0.000 0.205 234 K C 0.994 177.593 176.600 -0.002 0.000 1.046 234 K CA 0.761 57.049 56.287 0.003 0.000 0.933 234 K CB -0.104 32.387 32.500 -0.015 0.000 0.728 234 K HN 0.239 nan 8.250 nan 0.000 0.454 235 L N 0.000 121.222 121.223 -0.002 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 235 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 235 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502