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 2uu7_1_D DATA FIRST_RESID 3 DATA SEQUENCE TSASSHLNKG IKQVYMSLPQ GEKVQAMYIW IDGTGEGLRC KTRTLDSEPK DATA SEQUENCE GVEELPEWNF DGSSTFQSEG SNSDMYLVPA AMFRDPFRKD PNKLVFCEVF DATA SEQUENCE KYNRKPAETN LRHTCKRIMD MVSNQHPWFG MEQEYTLMGT DGHPFGWPSN DATA SEQUENCE GFPGPQGPYY CGVGADKAYG RDIVEAHYRA CLYAGIKIAG TNAEVMPAQW DATA SEQUENCE EFQIGPCEGI DMGDHLWVAR FILHRVCEDF GVIATFDPKP IPGNWNGAGC DATA SEQUENCE HTNFSTKAMR EENGLKYIEE SIEKLSKRHQ YHIRAYDPKG GLDNARRLTG DATA SEQUENCE FHETSNINDF SAGVANRGAS IRIPRTVGQE KKGYFEDRRP SANCDPFSVT DATA SEQUENCE EALIRTCLLN ETGDEPFQYK 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.744 174.700 0.074 0.000 1.109 3 T CA 0.000 62.193 62.100 0.155 0.000 1.349 3 T CB 0.000 68.950 68.868 0.136 0.000 0.612 4 S N 1.717 117.373 115.700 -0.074 0.000 2.568 4 S HA 0.641 5.111 4.470 0.000 0.000 0.282 4 S C 1.835 176.362 174.600 -0.121 0.000 1.338 4 S CA 0.085 58.235 58.200 -0.083 0.000 1.045 4 S CB 1.118 64.254 63.200 -0.107 0.000 0.873 4 S HN 0.824 nan 8.310 nan 0.000 0.516 5 A N 3.648 126.477 122.820 0.015 0.000 1.902 5 A HA -0.024 4.296 4.320 0.000 0.000 0.217 5 A C 2.379 179.970 177.584 0.012 0.000 1.181 5 A CA 1.953 54.052 52.037 0.103 0.000 0.623 5 A CB -1.453 17.588 19.000 0.067 0.000 0.818 5 A HN 0.994 nan 8.150 nan 0.000 0.443 6 S N 0.661 116.325 115.700 -0.061 0.000 2.402 6 S HA -0.141 4.329 4.470 0.000 0.000 0.229 6 S C 2.151 176.675 174.600 -0.127 0.000 1.021 6 S CA 1.417 59.569 58.200 -0.079 0.000 0.974 6 S CB -0.490 62.655 63.200 -0.092 0.000 0.800 6 S HN 0.909 nan 8.310 nan 0.000 0.484 7 S N 1.751 117.316 115.700 -0.224 0.000 2.442 7 S HA -0.135 4.335 4.470 0.000 0.000 0.236 7 S C 1.335 175.763 174.600 -0.286 0.000 1.007 7 S CA 0.774 58.804 58.200 -0.284 0.000 0.965 7 S CB -0.639 62.362 63.200 -0.331 0.000 0.773 7 S HN 0.623 nan 8.310 nan 0.000 0.504 8 H N 0.767 119.829 119.070 -0.014 0.000 2.539 8 H HA 0.394 4.950 4.556 0.000 0.000 0.267 8 H C 0.650 175.971 175.328 -0.012 0.000 0.982 8 H CA -0.135 55.909 56.048 -0.006 0.000 1.146 8 H CB -0.212 29.550 29.762 0.000 0.000 1.382 8 H HN 0.397 nan 8.280 nan 0.000 0.577 9 L N 1.554 122.805 121.223 0.046 0.000 2.473 9 L HA -0.021 4.319 4.340 0.000 0.000 0.268 9 L C 1.336 178.216 176.870 0.017 0.000 1.215 9 L CA -0.132 54.722 54.840 0.024 0.000 0.823 9 L CB 0.334 42.388 42.059 -0.008 0.000 1.099 9 L HN 0.122 nan 8.230 nan 0.000 0.483 10 N N 1.817 120.530 118.700 0.020 0.000 2.406 10 N HA -0.044 4.696 4.740 0.000 0.000 0.265 10 N C 0.507 176.023 175.510 0.010 0.000 1.203 10 N CA 0.003 53.065 53.050 0.020 0.000 0.945 10 N CB 0.834 39.337 38.487 0.026 0.000 1.165 10 N HN 0.424 nan 8.380 nan 0.000 0.485 11 K N 2.864 123.261 120.400 -0.006 0.000 2.217 11 K HA 0.000 4.320 4.320 0.000 0.000 0.202 11 K C 1.716 178.313 176.600 -0.005 0.000 1.051 11 K CA 0.623 56.895 56.287 -0.024 0.000 0.952 11 K CB -0.554 31.911 32.500 -0.059 0.000 0.736 11 K HN 0.662 nan 8.250 nan 0.000 0.453 12 G N 1.196 109.999 108.800 0.004 0.000 2.432 12 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 12 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 12 G C 1.655 176.571 174.900 0.026 0.000 1.135 12 G CA 0.401 45.506 45.100 0.008 0.000 0.767 12 G HN 0.222 nan 8.290 nan 0.000 0.550 13 I N -0.004 120.596 120.570 0.050 0.000 2.163 13 I HA -0.115 4.055 4.170 0.000 0.000 0.240 13 I C 2.748 178.982 176.117 0.195 0.000 1.081 13 I CA 1.184 62.549 61.300 0.108 0.000 1.353 13 I CB -0.189 37.885 38.000 0.124 0.000 1.054 13 I HN 0.118 nan 8.210 nan 0.000 0.407 14 K N 0.547 121.025 120.400 0.130 0.000 2.044 14 K HA -0.326 3.994 4.320 0.000 0.000 0.210 14 K C 2.230 178.909 176.600 0.131 0.000 1.049 14 K CA 1.973 58.335 56.287 0.125 0.000 0.927 14 K CB -0.150 32.364 32.500 0.023 0.000 0.713 14 K HN 0.097 nan 8.250 nan 0.000 0.443 15 Q N 0.852 120.689 119.800 0.061 0.000 2.077 15 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 15 Q C 1.997 178.015 176.000 0.029 0.000 0.989 15 Q CA 1.810 57.632 55.803 0.031 0.000 0.853 15 Q CB -0.576 28.163 28.738 0.002 0.000 0.907 15 Q HN 0.226 nan 8.270 nan 0.000 0.418 16 V N -0.130 119.790 119.914 0.009 0.000 2.252 16 V HA -0.308 3.812 4.120 0.000 0.000 0.249 16 V C 1.946 177.983 176.094 -0.095 0.000 1.056 16 V CA 2.235 64.486 62.300 -0.082 0.000 1.022 16 V CB -0.725 30.986 31.823 -0.186 0.000 0.641 16 V HN 0.418 nan 8.190 nan 0.000 0.445 17 Y N -1.823 118.473 120.300 -0.007 0.000 2.293 17 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 17 Y C 2.472 178.371 175.900 -0.001 0.000 1.137 17 Y CA 1.007 59.105 58.100 -0.003 0.000 1.202 17 Y CB -0.323 38.135 38.460 -0.003 0.000 0.990 17 Y HN 0.151 nan 8.280 nan 0.000 0.537 18 M N -0.495 119.197 119.600 0.153 0.000 2.549 18 M HA -0.073 4.407 4.480 0.000 0.000 0.260 18 M C 1.488 177.819 176.300 0.051 0.000 1.076 18 M CA 1.106 56.458 55.300 0.087 0.000 1.090 18 M CB -1.142 31.492 32.600 0.057 0.000 1.418 18 M HN 0.264 nan 8.290 nan 0.000 0.486 19 S N -0.833 114.887 115.700 0.034 0.000 2.574 19 S HA 0.342 4.812 4.470 0.000 0.000 0.242 19 S C 0.384 174.990 174.600 0.009 0.000 0.982 19 S CA -0.512 57.695 58.200 0.013 0.000 0.977 19 S CB -0.432 62.766 63.200 -0.003 0.000 0.814 19 S HN 0.311 nan 8.310 nan 0.000 0.464 20 L N 2.508 123.745 121.223 0.024 0.000 2.410 20 L HA 0.359 4.700 4.340 0.000 0.000 0.273 20 L C -2.252 174.634 176.870 0.028 0.000 1.152 20 L CA -1.898 52.956 54.840 0.022 0.000 0.855 20 L CB -0.065 42.020 42.059 0.044 0.000 1.129 20 L HN 0.050 nan 8.230 nan 0.000 0.463 21 P HA -0.009 nan 4.420 nan 0.000 0.267 21 P C -0.008 177.309 177.300 0.028 0.000 1.205 21 P CA -0.211 62.902 63.100 0.022 0.000 0.765 21 P CB 0.585 32.294 31.700 0.016 0.000 0.828 22 Q N 2.751 122.570 119.800 0.032 0.000 2.354 22 Q HA 0.176 4.516 4.340 0.000 0.000 0.203 22 Q C 0.799 176.817 176.000 0.031 0.000 0.933 22 Q CA 0.660 56.484 55.803 0.036 0.000 0.901 22 Q CB -0.057 28.707 28.738 0.043 0.000 1.007 22 Q HN 0.535 nan 8.270 nan 0.000 0.495 23 G N 1.044 109.859 108.800 0.026 0.000 2.548 23 G HA2 -0.286 3.674 3.960 0.000 0.000 0.208 23 G HA3 -0.286 3.674 3.960 0.000 0.000 0.208 23 G C -0.258 174.654 174.900 0.020 0.000 1.308 23 G CA -0.023 45.090 45.100 0.021 0.000 0.924 23 G HN 0.285 nan 8.290 nan 0.000 0.540 24 E N 0.481 120.691 120.200 0.017 0.000 2.216 24 E HA 0.048 4.398 4.350 0.000 0.000 0.192 24 E C 1.105 177.715 176.600 0.016 0.000 0.988 24 E CA 0.620 57.029 56.400 0.014 0.000 0.834 24 E CB 0.010 29.716 29.700 0.010 0.000 0.772 24 E HN 0.340 nan 8.360 nan 0.000 0.479 25 K N 1.050 121.460 120.400 0.017 0.000 2.276 25 K HA 0.220 4.540 4.320 0.000 0.000 0.259 25 K C -0.187 176.430 176.600 0.027 0.000 1.001 25 K CA 0.017 56.315 56.287 0.018 0.000 0.927 25 K CB 1.354 33.865 32.500 0.017 0.000 0.969 25 K HN -0.144 nan 8.250 nan 0.000 0.490 26 V N 1.708 121.640 119.914 0.028 0.000 2.841 26 V HA 0.177 4.297 4.120 0.000 0.000 0.310 26 V C -0.638 175.487 176.094 0.052 0.000 1.090 26 V CA -0.945 61.380 62.300 0.041 0.000 0.930 26 V CB 2.124 33.969 31.823 0.037 0.000 1.014 26 V HN 0.631 nan 8.190 nan 0.000 0.425 27 Q N 2.416 122.260 119.800 0.074 0.000 2.241 27 Q HA 0.784 5.124 4.340 0.000 0.000 0.254 27 Q C -0.405 175.671 176.000 0.128 0.000 0.917 27 Q CA -0.500 55.362 55.803 0.097 0.000 0.919 27 Q CB 2.269 31.072 28.738 0.109 0.000 1.237 27 Q HN 0.891 nan 8.270 nan 0.000 0.434 28 A N 3.212 126.130 122.820 0.164 0.000 2.319 28 A HA 0.543 4.863 4.320 0.000 0.000 0.310 28 A C -0.899 176.899 177.584 0.357 0.000 1.152 28 A CA -0.648 51.527 52.037 0.230 0.000 0.783 28 A CB 0.851 20.007 19.000 0.259 0.000 1.184 28 A HN 0.840 nan 8.150 nan 0.000 0.474 29 M N 3.441 123.227 119.600 0.309 0.000 2.080 29 M HA 0.497 4.977 4.480 0.000 0.000 0.350 29 M C -1.723 174.788 176.300 0.353 0.000 1.173 29 M CA -0.353 55.156 55.300 0.348 0.000 1.052 29 M CB 0.234 32.986 32.600 0.254 0.000 1.577 29 M HN 0.644 nan 8.290 nan 0.000 0.455 30 Y N 5.466 125.942 120.300 0.293 0.000 2.316 30 Y HA 0.473 5.023 4.550 0.000 0.000 0.331 30 Y C -0.205 175.855 175.900 0.267 0.000 1.083 30 Y CA -0.292 57.997 58.100 0.314 0.000 1.206 30 Y CB 0.682 39.414 38.460 0.454 0.000 1.195 30 Y HN 0.550 nan 8.280 nan 0.000 0.497 31 I N 3.939 124.682 120.570 0.287 0.000 2.474 31 I HA 0.437 4.607 4.170 0.000 0.000 0.294 31 I C -0.917 175.439 176.117 0.398 0.000 1.005 31 I CA -0.687 60.670 61.300 0.095 0.000 1.113 31 I CB 1.398 39.259 38.000 -0.232 0.000 1.289 31 I HN 0.756 nan 8.210 nan 0.000 0.436 32 W N 5.280 126.546 121.300 -0.056 0.000 3.018 32 W HA 0.756 5.416 4.660 0.000 0.000 0.352 32 W C -2.093 174.359 176.519 -0.113 0.000 1.230 32 W CA -1.055 56.230 57.345 -0.100 0.000 1.162 32 W CB 0.408 29.756 29.460 -0.186 0.000 1.483 32 W HN 0.077 nan 8.180 nan 0.000 0.584 33 I N 3.029 123.641 120.570 0.071 0.000 2.342 33 I HA 0.080 4.250 4.170 0.000 0.000 0.291 33 I C 0.528 176.675 176.117 0.049 0.000 1.010 33 I CA -0.442 60.789 61.300 -0.116 0.000 1.308 33 I CB 0.358 38.178 38.000 -0.300 0.000 1.400 33 I HN 0.365 nan 8.210 nan 0.000 0.488 34 D N 4.466 124.850 120.400 -0.027 0.000 2.429 34 D HA -0.070 4.570 4.640 0.000 0.000 0.233 34 D C 1.362 177.766 176.300 0.173 0.000 1.202 34 D CA 0.616 54.665 54.000 0.081 0.000 0.879 34 D CB 1.023 41.884 40.800 0.101 0.000 1.212 34 D HN 0.766 nan 8.370 nan 0.000 0.465 35 G N 0.209 109.160 108.800 0.252 0.000 2.498 35 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 35 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 35 G C 1.342 176.358 174.900 0.192 0.000 1.119 35 G CA 1.395 46.645 45.100 0.249 0.000 0.766 35 G HN 0.590 nan 8.290 nan 0.000 0.552 36 T N -2.794 111.876 114.554 0.193 0.000 3.088 36 T HA 0.324 4.674 4.350 0.000 0.000 0.259 36 T C 2.108 176.880 174.700 0.120 0.000 1.122 36 T CA 0.950 63.112 62.100 0.103 0.000 1.095 36 T CB -0.001 68.920 68.868 0.088 0.000 0.930 36 T HN 1.190 nan 8.240 nan 0.000 0.508 37 G N 1.279 110.166 108.800 0.146 0.000 2.189 37 G HA2 -0.304 3.656 3.960 0.000 0.000 0.267 37 G HA3 -0.304 3.656 3.960 0.000 0.000 0.267 37 G C 0.663 175.740 174.900 0.295 0.000 0.975 37 G CA 0.691 45.902 45.100 0.184 0.000 0.644 37 G HN 0.600 nan 8.290 nan 0.000 0.537 38 E N -0.702 119.657 120.200 0.265 0.000 2.399 38 E HA 0.258 4.608 4.350 0.000 0.000 0.206 38 E C 1.595 178.413 176.600 0.364 0.000 0.812 38 E CA 0.186 56.799 56.400 0.355 0.000 1.138 38 E CB 0.542 30.382 29.700 0.233 0.000 1.140 38 E HN 0.434 nan 8.360 nan 0.000 0.536 39 G N 1.459 110.385 108.800 0.209 0.000 2.444 39 G HA2 0.506 4.466 3.960 0.000 0.000 0.268 39 G HA3 0.506 4.466 3.960 0.000 0.000 0.268 39 G C -0.522 174.413 174.900 0.059 0.000 1.203 39 G CA -0.412 44.764 45.100 0.127 0.000 0.835 39 G HN -0.075 nan 8.290 nan 0.000 0.543 40 L N 1.488 122.737 121.223 0.043 0.000 2.331 40 L HA 0.637 4.977 4.340 0.000 0.000 0.275 40 L C 0.280 176.981 176.870 -0.283 0.000 1.022 40 L CA -1.060 53.753 54.840 -0.046 0.000 0.812 40 L CB 1.679 43.895 42.059 0.263 0.000 1.257 40 L HN 0.353 nan 8.230 nan 0.000 0.435 41 R N 1.161 121.232 120.500 -0.715 0.000 2.919 41 R HA 0.835 5.175 4.340 0.000 0.000 0.260 41 R C -0.963 174.687 176.300 -1.084 0.000 1.067 41 R CA -0.594 54.873 56.100 -1.056 0.000 1.003 41 R CB 1.950 31.195 30.300 -1.758 0.000 1.192 41 R HN 0.914 nan 8.270 nan 0.000 0.488 42 C N -1.490 117.342 119.300 -0.780 0.000 3.292 42 C HA 0.761 5.221 4.460 0.000 0.000 0.338 42 C C -1.294 173.676 174.990 -0.032 0.000 1.323 42 C CA -1.038 57.793 59.018 -0.311 0.000 1.232 42 C CB 2.098 29.812 27.740 -0.044 0.000 1.517 42 C HN 0.958 nan 8.230 nan 0.000 0.470 43 K N 0.152 120.671 120.400 0.199 0.000 2.571 43 K HA 0.836 5.156 4.320 0.000 0.000 0.289 43 K C -1.423 175.399 176.600 0.369 0.000 1.028 43 K CA -0.304 56.095 56.287 0.187 0.000 0.895 43 K CB 1.702 34.222 32.500 0.034 0.000 1.534 43 K HN 0.715 nan 8.250 nan 0.000 0.421 44 T N 1.190 115.975 114.554 0.385 0.000 2.848 44 T HA 0.465 4.815 4.350 0.000 0.000 0.285 44 T C -1.131 173.797 174.700 0.379 0.000 0.995 44 T CA -0.917 61.415 62.100 0.386 0.000 0.970 44 T CB 1.123 70.132 68.868 0.236 0.000 0.976 44 T HN 0.647 nan 8.240 nan 0.000 0.441 45 R N 0.807 121.419 120.500 0.186 0.000 2.803 45 R HA 0.756 5.096 4.340 0.000 0.000 0.276 45 R C -0.919 175.360 176.300 -0.034 0.000 0.978 45 R CA -0.840 55.209 56.100 -0.085 0.000 0.939 45 R CB 0.797 30.686 30.300 -0.685 0.000 1.179 45 R HN 0.427 nan 8.270 nan 0.000 0.472 46 T N 2.854 117.380 114.554 -0.047 0.000 2.897 46 T HA 0.366 4.716 4.350 0.000 0.000 0.294 46 T C 0.203 174.874 174.700 -0.047 0.000 1.004 46 T CA -0.426 61.662 62.100 -0.020 0.000 1.106 46 T CB 0.597 69.459 68.868 -0.011 0.000 0.949 46 T HN 0.311 nan 8.240 nan 0.000 0.520 47 L N 1.513 122.726 121.223 -0.016 0.000 2.323 47 L HA 0.454 4.794 4.340 0.000 0.000 0.265 47 L C 0.749 177.614 176.870 -0.009 0.000 1.012 47 L CA -0.992 53.837 54.840 -0.019 0.000 0.820 47 L CB 1.657 43.717 42.059 0.001 0.000 1.334 47 L HN 0.557 nan 8.230 nan 0.000 0.427 48 D N -0.000 120.392 120.400 -0.013 0.000 2.323 48 D HA 0.013 4.653 4.640 0.000 0.000 0.209 48 D C 0.323 176.623 176.300 -0.001 0.000 0.973 48 D CA 0.747 54.742 54.000 -0.008 0.000 0.874 48 D CB 0.582 41.375 40.800 -0.012 0.000 0.930 48 D HN 0.588 nan 8.370 nan 0.000 0.521 49 S N -1.108 114.593 115.700 0.002 0.000 2.615 49 S HA 0.171 4.641 4.470 0.000 0.000 0.268 49 S C -0.815 173.790 174.600 0.008 0.000 1.146 49 S CA -1.076 57.127 58.200 0.006 0.000 0.818 49 S CB 2.266 65.467 63.200 0.002 0.000 1.111 49 S HN -0.026 nan 8.310 nan 0.000 0.465 50 E N 2.446 122.652 120.200 0.010 0.000 2.328 50 E HA 0.243 4.593 4.350 0.000 0.000 0.265 50 E C -1.973 174.630 176.600 0.004 0.000 1.057 50 E CA -1.491 54.916 56.400 0.011 0.000 0.916 50 E CB 0.238 29.945 29.700 0.011 0.000 0.993 50 E HN 0.393 nan 8.360 nan 0.000 0.446 51 P HA 0.008 nan 4.420 nan 0.000 0.268 51 P C -0.314 176.979 177.300 -0.011 0.000 1.205 51 P CA -0.133 62.965 63.100 -0.003 0.000 0.771 51 P CB 1.180 32.878 31.700 -0.003 0.000 0.858 52 K N 1.182 121.574 120.400 -0.014 0.000 2.379 52 K HA 0.292 4.612 4.320 0.000 0.000 0.194 52 K C 0.614 177.198 176.600 -0.027 0.000 1.031 52 K CA 0.327 56.603 56.287 -0.019 0.000 1.037 52 K CB -0.040 32.451 32.500 -0.014 0.000 0.824 52 K HN 0.772 nan 8.250 nan 0.000 0.516 53 G N -1.980 106.803 108.800 -0.029 0.000 2.547 53 G HA2 0.115 4.075 3.960 0.000 0.000 0.291 53 G HA3 0.115 4.075 3.960 0.000 0.000 0.291 53 G C -0.155 174.721 174.900 -0.040 0.000 1.471 53 G CA -0.286 44.789 45.100 -0.041 0.000 0.798 53 G HN -0.137 nan 8.290 nan 0.000 0.504 54 V N 0.230 120.111 119.914 -0.054 0.000 2.439 54 V HA -0.200 3.920 4.120 0.000 0.000 0.253 54 V C 2.479 178.559 176.094 -0.023 0.000 1.074 54 V CA 3.389 65.660 62.300 -0.049 0.000 1.076 54 V CB -0.472 31.318 31.823 -0.055 0.000 0.664 54 V HN 0.811 nan 8.190 nan 0.000 0.461 55 E N 0.259 120.449 120.200 -0.016 0.000 2.153 55 E HA -0.190 4.160 4.350 0.000 0.000 0.194 55 E C 1.955 178.554 176.600 -0.001 0.000 0.988 55 E CA 1.472 57.869 56.400 -0.005 0.000 0.811 55 E CB -0.354 29.343 29.700 -0.005 0.000 0.746 55 E HN 0.754 nan 8.360 nan 0.000 0.466 56 E N 0.279 120.476 120.200 -0.005 0.000 2.511 56 E HA 0.031 4.381 4.350 0.000 0.000 0.196 56 E C -0.195 176.410 176.600 0.009 0.000 1.066 56 E CA 0.007 56.407 56.400 -0.001 0.000 0.871 56 E CB 0.027 29.724 29.700 -0.005 0.000 0.863 56 E HN 0.255 nan 8.360 nan 0.000 0.520 57 L N 2.861 124.094 121.223 0.017 0.000 2.275 57 L HA 0.292 4.632 4.340 0.000 0.000 0.288 57 L C -1.978 174.945 176.870 0.089 0.000 1.046 57 L CA -2.305 52.564 54.840 0.049 0.000 0.805 57 L CB 0.598 42.669 42.059 0.020 0.000 1.193 57 L HN -0.145 nan 8.230 nan 0.000 0.426 58 P HA 0.046 nan 4.420 nan 0.000 0.268 58 P C -0.555 176.852 177.300 0.179 0.000 1.208 58 P CA -0.206 62.941 63.100 0.078 0.000 0.777 58 P CB 0.601 32.287 31.700 -0.023 0.000 0.875 59 E N 0.102 120.390 120.200 0.147 0.000 2.391 59 E HA 0.221 4.571 4.350 0.000 0.000 0.255 59 E C -0.594 176.168 176.600 0.269 0.000 1.187 59 E CA 0.124 56.661 56.400 0.229 0.000 0.941 59 E CB 0.500 30.299 29.700 0.165 0.000 1.010 59 E HN 0.444 nan 8.360 nan 0.000 0.458 60 W N 0.711 122.056 121.300 0.076 0.000 2.961 60 W HA 0.266 4.926 4.660 0.000 0.000 0.368 60 W C -1.410 175.066 176.519 -0.071 0.000 1.213 60 W CA -0.577 56.727 57.345 -0.069 0.000 1.173 60 W CB 0.971 30.228 29.460 -0.339 0.000 1.487 60 W HN 0.662 nan 8.180 nan 0.000 0.585 61 N N 0.925 119.565 118.700 -0.099 0.000 2.732 61 N HA 0.700 5.440 4.740 0.000 0.000 0.259 61 N C -1.438 173.722 175.510 -0.584 0.000 1.402 61 N CA -0.380 52.373 53.050 -0.495 0.000 0.829 61 N CB 2.898 41.050 38.487 -0.559 0.000 1.495 61 N HN 0.353 nan 8.380 nan 0.000 0.511 62 F N -2.287 117.270 119.950 -0.654 0.000 2.817 62 F HA 0.438 4.965 4.527 0.000 0.000 0.317 62 F C -1.627 173.962 175.800 -0.352 0.000 1.168 62 F CA -1.126 56.560 58.000 -0.523 0.000 0.911 62 F CB 0.844 39.489 39.000 -0.593 0.000 1.337 62 F HN 0.269 nan 8.300 nan 0.000 0.464 63 D N 0.979 121.376 120.400 -0.006 0.000 2.365 63 D HA 0.275 4.915 4.640 0.000 0.000 0.237 63 D C 1.172 177.509 176.300 0.062 0.000 1.190 63 D CA 0.350 54.305 54.000 -0.075 0.000 0.867 63 D CB 1.470 42.253 40.800 -0.028 0.000 1.050 63 D HN 0.886 nan 8.370 nan 0.000 0.491 64 G N 2.357 111.059 108.800 -0.162 0.000 2.509 64 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 64 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 64 G C 1.403 176.338 174.900 0.058 0.000 1.124 64 G CA 0.915 46.026 45.100 0.018 0.000 0.776 64 G HN 0.537 nan 8.290 nan 0.000 0.547 65 S N -0.238 115.461 115.700 -0.001 0.000 2.522 65 S HA 0.074 4.544 4.470 0.000 0.000 0.227 65 S C 2.002 176.579 174.600 -0.039 0.000 0.986 65 S CA 1.094 59.291 58.200 -0.006 0.000 0.929 65 S CB 0.064 63.251 63.200 -0.021 0.000 0.769 65 S HN 0.109 nan 8.310 nan 0.000 0.529 66 S N 1.490 117.167 115.700 -0.038 0.000 2.575 66 S HA 0.123 4.593 4.470 0.000 0.000 0.215 66 S C 1.140 175.593 174.600 -0.245 0.000 0.966 66 S CA 0.622 58.754 58.200 -0.114 0.000 0.911 66 S CB 0.264 63.430 63.200 -0.057 0.000 0.780 66 S HN 0.880 nan 8.310 nan 0.000 0.514 67 T N -1.533 112.920 114.554 -0.167 0.000 3.339 67 T HA 0.388 4.738 4.350 0.000 0.000 0.292 67 T C 0.227 174.843 174.700 -0.141 0.000 1.012 67 T CA -0.596 61.366 62.100 -0.229 0.000 0.937 67 T CB -1.116 67.814 68.868 0.104 0.000 1.164 67 T HN 0.204 nan 8.240 nan 0.000 0.509 68 F N 0.638 120.639 119.950 0.085 0.000 3.091 68 F HA -0.220 4.307 4.527 0.000 0.000 0.288 68 F C 1.055 176.904 175.800 0.082 0.000 0.907 68 F CA 0.306 58.347 58.000 0.067 0.000 1.028 68 F CB -2.304 36.726 39.000 0.051 0.000 1.022 68 F HN 0.401 nan 8.300 nan 0.000 0.665 69 Q N -0.644 119.277 119.800 0.201 0.000 2.113 69 Q HA 0.252 4.592 4.340 0.000 0.000 0.225 69 Q C 0.410 176.472 176.000 0.103 0.000 0.786 69 Q CA 0.534 56.437 55.803 0.168 0.000 0.989 69 Q CB 1.371 30.235 28.738 0.210 0.000 1.174 69 Q HN 0.451 nan 8.270 nan 0.000 0.470 70 S N -0.904 114.844 115.700 0.080 0.000 2.636 70 S HA 0.424 4.894 4.470 0.000 0.000 0.266 70 S C -1.611 173.009 174.600 0.034 0.000 1.147 70 S CA -0.959 57.270 58.200 0.049 0.000 0.815 70 S CB 1.341 64.551 63.200 0.016 0.000 1.119 70 S HN 0.047 nan 8.310 nan 0.000 0.470 71 E N 0.494 120.705 120.200 0.017 0.000 2.232 71 E HA 0.622 4.972 4.350 0.000 0.000 0.265 71 E C 1.463 178.046 176.600 -0.029 0.000 1.001 71 E CA -0.321 56.082 56.400 0.004 0.000 0.870 71 E CB 0.337 30.042 29.700 0.009 0.000 1.175 71 E HN 0.886 nan 8.360 nan 0.000 0.407 72 G N 1.304 110.087 108.800 -0.027 0.000 3.665 72 G HA2 -0.465 3.495 3.960 0.000 0.000 0.251 72 G HA3 -0.465 3.495 3.960 0.000 0.000 0.251 72 G C 1.489 176.345 174.900 -0.073 0.000 0.940 72 G CA 2.334 47.409 45.100 -0.042 0.000 0.741 72 G HN 0.595 nan 8.290 nan 0.000 1.302 73 S N 0.047 115.694 115.700 -0.088 0.000 2.368 73 S HA -0.049 4.421 4.470 0.000 0.000 0.225 73 S C 1.366 175.856 174.600 -0.183 0.000 1.030 73 S CA 1.332 59.462 58.200 -0.117 0.000 0.999 73 S CB -0.100 63.035 63.200 -0.108 0.000 0.844 73 S HN 0.427 nan 8.310 nan 0.000 0.459 74 N N 1.866 120.407 118.700 -0.265 0.000 3.025 74 N HA 0.271 5.011 4.740 0.000 0.000 0.315 74 N C 0.510 175.854 175.510 -0.278 0.000 1.511 74 N CA 0.387 53.172 53.050 -0.442 0.000 1.097 74 N CB 0.962 38.814 38.487 -1.057 0.000 1.395 74 N HN 0.616 nan 8.380 nan 0.000 0.511 75 S N -1.029 114.565 115.700 -0.178 0.000 2.470 75 S HA -0.075 4.395 4.470 0.000 0.000 0.225 75 S C 0.619 175.106 174.600 -0.188 0.000 1.006 75 S CA -0.104 58.016 58.200 -0.134 0.000 0.934 75 S CB -0.129 63.008 63.200 -0.105 0.000 0.778 75 S HN 0.403 nan 8.310 nan 0.000 0.517 76 D N 1.733 122.007 120.400 -0.211 0.000 2.443 76 D HA 0.235 4.875 4.640 0.000 0.000 0.239 76 D C 0.077 176.101 176.300 -0.459 0.000 1.136 76 D CA 0.290 54.076 54.000 -0.356 0.000 0.879 76 D CB 0.540 41.166 40.800 -0.290 0.000 1.195 76 D HN 0.253 nan 8.370 nan 0.000 0.443 77 M N 0.468 119.531 119.600 -0.895 0.000 2.667 77 M HA 0.365 4.845 4.480 0.000 0.000 0.286 77 M C -1.414 174.169 176.300 -1.194 0.000 1.270 77 M CA -0.950 53.808 55.300 -0.902 0.000 0.826 77 M CB 2.290 34.276 32.600 -1.022 0.000 1.743 77 M HN 0.338 nan 8.290 nan 0.000 0.460 78 Y N 0.891 120.999 120.300 -0.320 0.000 2.409 78 Y HA 0.626 5.176 4.550 0.000 0.000 0.343 78 Y C -0.743 175.149 175.900 -0.013 0.000 0.973 78 Y CA -0.700 57.328 58.100 -0.119 0.000 1.064 78 Y CB 1.670 40.127 38.460 -0.005 0.000 1.207 78 Y HN 0.436 nan 8.280 nan 0.000 0.452 79 L N 4.134 125.444 121.223 0.144 0.000 2.296 79 L HA 0.656 4.996 4.340 0.000 0.000 0.286 79 L C -0.948 176.089 176.870 0.279 0.000 1.023 79 L CA -0.942 53.994 54.840 0.160 0.000 0.812 79 L CB 1.237 43.365 42.059 0.115 0.000 1.223 79 L HN 0.324 nan 8.230 nan 0.000 0.421 80 V N 4.342 124.408 119.914 0.254 0.000 2.378 80 V HA 0.324 4.444 4.120 0.000 0.000 0.288 80 V C -2.147 174.027 176.094 0.132 0.000 1.016 80 V CA -1.988 60.447 62.300 0.225 0.000 0.840 80 V CB 1.456 33.439 31.823 0.268 0.000 0.994 80 V HN 0.569 nan 8.190 nan 0.000 0.431 81 P HA 0.039 nan 4.420 nan 0.000 0.261 81 P C 0.298 177.604 177.300 0.009 0.000 1.173 81 P CA 0.673 63.775 63.100 0.004 0.000 0.760 81 P CB 0.924 32.617 31.700 -0.011 0.000 0.783 82 A N 2.941 125.755 122.820 -0.009 0.000 1.917 82 A HA 0.631 4.951 4.320 0.000 0.000 0.200 82 A C 0.541 178.172 177.584 0.078 0.000 1.671 82 A CA 0.949 53.003 52.037 0.029 0.000 1.034 82 A CB -0.000 18.989 19.000 -0.019 0.000 1.057 82 A HN 0.562 nan 8.150 nan 0.000 0.507 83 A N -0.390 122.509 122.820 0.131 0.000 2.475 83 A HA 0.766 5.086 4.320 0.000 0.000 0.301 83 A C -0.813 176.744 177.584 -0.045 0.000 1.059 83 A CA -0.272 51.801 52.037 0.060 0.000 0.710 83 A CB 1.092 20.234 19.000 0.236 0.000 1.288 83 A HN 0.466 nan 8.150 nan 0.000 0.408 84 M N 1.652 121.060 119.600 -0.321 0.000 2.465 84 M HA 0.824 5.304 4.480 0.000 0.000 0.316 84 M C -2.047 173.906 176.300 -0.578 0.000 1.121 84 M CA -0.437 54.706 55.300 -0.262 0.000 0.934 84 M CB 1.326 33.827 32.600 -0.164 0.000 1.692 84 M HN 0.683 nan 8.290 nan 0.000 0.444 85 F N 0.933 120.874 119.950 -0.014 0.000 2.664 85 F HA 0.568 5.095 4.527 0.000 0.000 0.317 85 F C -0.371 175.422 175.800 -0.012 0.000 1.108 85 F CA -0.915 57.066 58.000 -0.031 0.000 0.957 85 F CB 1.613 40.580 39.000 -0.056 0.000 1.365 85 F HN 0.448 nan 8.300 nan 0.000 0.475 86 R N 0.576 121.188 120.500 0.186 0.000 2.543 86 R HA 0.168 4.508 4.340 0.000 0.000 0.277 86 R C -0.883 175.534 176.300 0.195 0.000 1.074 86 R CA -0.481 55.697 56.100 0.131 0.000 1.076 86 R CB 0.275 30.566 30.300 -0.016 0.000 0.993 86 R HN 0.393 nan 8.270 nan 0.000 0.459 87 D N 3.865 124.381 120.400 0.194 0.000 2.336 87 D HA 0.067 4.707 4.640 0.000 0.000 0.249 87 D C -1.574 174.729 176.300 0.004 0.000 1.213 87 D CA -2.140 51.940 54.000 0.134 0.000 0.870 87 D CB 1.313 42.219 40.800 0.177 0.000 1.076 87 D HN 0.277 nan 8.370 nan 0.000 0.483 88 P HA 0.018 nan 4.420 nan 0.000 0.245 88 P C 1.048 177.962 177.300 -0.644 0.000 1.206 88 P CA 0.337 63.078 63.100 -0.597 0.000 0.781 88 P CB 0.019 31.306 31.700 -0.689 0.000 0.994 89 F N 0.256 120.178 119.950 -0.047 0.000 2.473 89 F HA 0.196 4.723 4.527 0.000 0.000 0.294 89 F C 2.411 178.186 175.800 -0.041 0.000 1.103 89 F CA 0.504 58.474 58.000 -0.050 0.000 1.442 89 F CB -0.201 38.797 39.000 -0.003 0.000 1.097 89 F HN -0.209 nan 8.300 nan 0.000 0.547 90 R N -0.318 120.247 120.500 0.109 0.000 2.419 90 R HA 0.213 4.553 4.340 0.000 0.000 0.235 90 R C -0.238 176.086 176.300 0.041 0.000 0.899 90 R CA -0.128 56.024 56.100 0.087 0.000 1.048 90 R CB 0.466 30.843 30.300 0.129 0.000 1.182 90 R HN -0.042 nan 8.270 nan 0.000 0.544 91 K N 0.750 121.151 120.400 0.002 0.000 2.217 91 K HA -0.124 4.196 4.320 0.000 0.000 0.777 91 K C -1.298 175.410 176.600 0.180 0.000 2.546 91 K CA 0.523 56.847 56.287 0.062 0.000 1.648 91 K CB -0.394 32.114 32.500 0.013 0.000 2.776 91 K HN 0.033 nan 8.250 nan 0.000 0.158 92 D N 1.869 122.424 120.400 0.258 0.000 2.449 92 D HA 0.029 4.669 4.640 0.000 0.000 0.236 92 D C -1.350 175.009 176.300 0.099 0.000 1.149 92 D CA -0.743 53.346 54.000 0.148 0.000 0.878 92 D CB 0.357 41.220 40.800 0.105 0.000 1.198 92 D HN 0.265 nan 8.370 nan 0.000 0.446 93 P HA 0.028 nan 4.420 nan 0.000 0.255 93 P C -0.294 177.048 177.300 0.071 0.000 1.357 93 P CA -0.078 63.058 63.100 0.060 0.000 0.839 93 P CB 0.427 32.152 31.700 0.042 0.000 1.356 94 N N 1.453 120.210 118.700 0.095 0.000 2.445 94 N HA 0.212 4.952 4.740 0.000 0.000 0.264 94 N C 0.215 175.795 175.510 0.117 0.000 1.227 94 N CA 0.000 53.113 53.050 0.105 0.000 0.963 94 N CB 0.981 39.539 38.487 0.118 0.000 1.188 94 N HN -0.018 nan 8.380 nan 0.000 0.491 95 K N 1.147 121.619 120.400 0.121 0.000 2.426 95 K HA 0.479 4.799 4.320 0.000 0.000 0.251 95 K C -0.585 176.100 176.600 0.142 0.000 0.941 95 K CA -0.539 55.817 56.287 0.115 0.000 0.808 95 K CB 1.952 34.492 32.500 0.067 0.000 1.265 95 K HN 0.390 nan 8.250 nan 0.000 0.432 96 L N 1.389 122.708 121.223 0.160 0.000 2.307 96 L HA 0.512 4.852 4.340 0.000 0.000 0.282 96 L C -0.235 176.704 176.870 0.116 0.000 1.051 96 L CA -1.189 53.741 54.840 0.151 0.000 0.804 96 L CB 1.427 43.596 42.059 0.183 0.000 1.197 96 L HN 0.140 nan 8.230 nan 0.000 0.431 97 V N 3.506 123.435 119.914 0.026 0.000 2.340 97 V HA 0.206 4.326 4.120 0.000 0.000 0.277 97 V C -0.363 175.760 176.094 0.048 0.000 1.017 97 V CA -0.461 61.789 62.300 -0.084 0.000 0.820 97 V CB 1.136 32.641 31.823 -0.532 0.000 1.028 97 V HN 0.414 nan 8.190 nan 0.000 0.436 98 F N 4.973 124.939 119.950 0.027 0.000 2.495 98 F HA 0.507 5.034 4.527 0.000 0.000 0.365 98 F C 0.371 176.218 175.800 0.078 0.000 1.090 98 F CA -0.451 57.593 58.000 0.074 0.000 1.235 98 F CB 0.440 39.545 39.000 0.176 0.000 1.119 98 F HN 0.422 nan 8.300 nan 0.000 0.562 99 C N 5.014 124.069 119.300 -0.410 0.000 2.719 99 C HA 0.492 4.952 4.460 0.000 0.000 0.327 99 C C -0.161 174.542 174.990 -0.477 0.000 1.238 99 C CA -0.932 57.904 59.018 -0.304 0.000 1.727 99 C CB 1.739 29.481 27.740 0.003 0.000 2.256 99 C HN 0.759 nan 8.230 nan 0.000 0.489 100 E N 0.403 120.450 120.200 -0.255 0.000 2.242 100 E HA 0.547 4.897 4.350 0.000 0.000 0.275 100 E C -1.197 175.243 176.600 -0.266 0.000 1.002 100 E CA -0.337 55.886 56.400 -0.296 0.000 0.841 100 E CB 1.624 31.181 29.700 -0.238 0.000 1.109 100 E HN 0.422 nan 8.360 nan 0.000 0.394 101 V N 3.363 123.034 119.914 -0.404 0.000 2.435 101 V HA 0.426 4.546 4.120 0.000 0.000 0.290 101 V C -0.686 175.065 176.094 -0.570 0.000 1.030 101 V CA -0.566 61.567 62.300 -0.278 0.000 0.881 101 V CB 0.428 32.209 31.823 -0.069 0.000 0.983 101 V HN 0.501 nan 8.190 nan 0.000 0.445 102 F N 2.235 122.168 119.950 -0.028 0.000 2.563 102 F HA 0.579 5.106 4.527 0.000 0.000 0.316 102 F C 0.585 176.383 175.800 -0.003 0.000 1.076 102 F CA -0.948 57.030 58.000 -0.037 0.000 0.921 102 F CB 1.950 40.924 39.000 -0.043 0.000 1.209 102 F HN 0.342 nan 8.300 nan 0.000 0.462 103 K N 0.808 121.311 120.400 0.172 0.000 2.273 103 K HA 0.106 4.426 4.320 0.000 0.000 0.240 103 K C 0.840 177.554 176.600 0.190 0.000 1.056 103 K CA -0.340 56.025 56.287 0.130 0.000 0.910 103 K CB 0.332 32.868 32.500 0.059 0.000 1.196 103 K HN 0.811 nan 8.250 nan 0.000 0.509 104 Y N 0.414 120.793 120.300 0.131 0.000 2.274 104 Y HA -0.168 4.382 4.550 0.000 0.000 0.290 104 Y C 1.237 177.162 175.900 0.041 0.000 1.145 104 Y CA 1.392 59.598 58.100 0.177 0.000 1.203 104 Y CB -0.593 37.927 38.460 0.099 0.000 0.984 104 Y HN 0.591 nan 8.280 nan 0.000 0.533 105 N N 0.843 118.969 118.700 -0.956 0.000 2.421 105 N HA -0.023 4.717 4.740 0.000 0.000 0.201 105 N C 0.114 175.420 175.510 -0.340 0.000 1.198 105 N CA 0.260 52.898 53.050 -0.686 0.000 0.838 105 N CB -0.431 37.565 38.487 -0.819 0.000 1.011 105 N HN 0.472 nan 8.380 nan 0.000 0.463 106 R N -2.040 118.309 120.500 -0.252 0.000 3.946 106 R HA -0.208 4.132 4.340 0.000 0.000 0.329 106 R C -0.684 175.531 176.300 -0.142 0.000 1.209 106 R CA 0.949 56.908 56.100 -0.235 0.000 0.909 106 R CB -1.772 28.327 30.300 -0.335 0.000 1.355 106 R HN 0.414 nan 8.270 nan 0.000 0.539 107 K N 1.332 121.704 120.400 -0.046 0.000 2.144 107 K HA 0.265 4.586 4.320 0.000 0.000 0.270 107 K C -2.101 174.611 176.600 0.186 0.000 1.005 107 K CA -1.867 54.441 56.287 0.036 0.000 0.932 107 K CB 0.749 33.225 32.500 -0.039 0.000 1.021 107 K HN -0.174 nan 8.250 nan 0.000 0.462 108 P HA -0.061 nan 4.420 nan 0.000 0.267 108 P C -1.002 176.219 177.300 -0.133 0.000 1.200 108 P CA -0.084 62.890 63.100 -0.210 0.000 0.772 108 P CB 0.677 32.195 31.700 -0.303 0.000 0.855 109 A N 3.103 125.806 122.820 -0.195 0.000 2.366 109 A HA 0.105 4.425 4.320 0.000 0.000 0.249 109 A C 1.597 179.159 177.584 -0.037 0.000 1.084 109 A CA -0.347 51.646 52.037 -0.073 0.000 0.794 109 A CB -0.064 18.904 19.000 -0.053 0.000 1.034 109 A HN 0.565 nan 8.150 nan 0.000 0.491 110 E N 0.758 120.967 120.200 0.014 0.000 2.147 110 E HA -0.207 4.143 4.350 0.000 0.000 0.199 110 E C 1.613 178.239 176.600 0.043 0.000 1.005 110 E CA 2.119 58.539 56.400 0.034 0.000 0.810 110 E CB -0.859 28.873 29.700 0.053 0.000 0.736 110 E HN 0.865 nan 8.360 nan 0.000 0.460 111 T N -1.482 113.099 114.554 0.046 0.000 3.069 111 T HA 0.056 4.406 4.350 0.000 0.000 0.252 111 T C 0.716 175.442 174.700 0.042 0.000 1.053 111 T CA -0.365 61.776 62.100 0.068 0.000 0.964 111 T CB -0.196 68.725 68.868 0.088 0.000 1.005 111 T HN -0.143 nan 8.240 nan 0.000 0.532 112 N N 2.095 120.779 118.700 -0.027 0.000 2.671 112 N HA 0.163 4.903 4.740 0.000 0.000 0.274 112 N C 0.705 176.197 175.510 -0.031 0.000 1.188 112 N CA -0.441 52.549 53.050 -0.099 0.000 1.065 112 N CB -0.347 37.964 38.487 -0.292 0.000 1.415 112 N HN 0.455 nan 8.380 nan 0.000 0.511 113 L N 1.399 122.660 121.223 0.063 0.000 2.509 113 L HA 0.112 4.452 4.340 0.000 0.000 0.222 113 L C 2.270 179.114 176.870 -0.043 0.000 1.123 113 L CA 0.092 54.992 54.840 0.098 0.000 0.856 113 L CB -0.106 42.096 42.059 0.237 0.000 0.985 113 L HN 0.453 nan 8.230 nan 0.000 0.456 114 R N 0.004 120.330 120.500 -0.291 0.000 2.075 114 R HA -0.222 4.118 4.340 0.000 0.000 0.232 114 R C 2.315 178.424 176.300 -0.317 0.000 1.126 114 R CA 1.564 57.204 56.100 -0.766 0.000 0.963 114 R CB -0.210 29.480 30.300 -1.016 0.000 0.858 114 R HN 0.286 nan 8.270 nan 0.000 0.435 115 H N 0.004 118.933 119.070 -0.235 0.000 2.267 115 H HA -0.159 4.397 4.556 0.000 0.000 0.291 115 H C 1.673 176.974 175.328 -0.044 0.000 1.094 115 H CA 3.080 59.074 56.048 -0.090 0.000 1.227 115 H CB -0.456 29.278 29.762 -0.046 0.000 1.351 115 H HN 0.178 nan 8.280 nan 0.000 0.483 116 T N -0.884 113.650 114.554 -0.035 0.000 2.777 116 T HA -0.196 4.154 4.350 0.000 0.000 0.266 116 T C 2.418 177.086 174.700 -0.054 0.000 1.040 116 T CA 1.153 63.224 62.100 -0.048 0.000 1.141 116 T CB -1.024 67.884 68.868 0.067 0.000 0.868 116 T HN 0.575 nan 8.240 nan 0.000 0.444 117 C N 1.753 121.025 119.300 -0.047 0.000 2.429 117 C HA -0.053 4.407 4.460 0.000 0.000 0.277 117 C C 2.771 177.742 174.990 -0.031 0.000 1.262 117 C CA 1.292 60.302 59.018 -0.013 0.000 1.733 117 C CB -0.885 26.861 27.740 0.009 0.000 2.010 117 C HN 0.545 nan 8.230 nan 0.000 0.483 118 K N 0.975 121.316 120.400 -0.098 0.000 2.034 118 K HA -0.210 4.110 4.320 0.000 0.000 0.214 118 K C 2.240 178.807 176.600 -0.054 0.000 1.051 118 K CA 2.014 58.261 56.287 -0.066 0.000 0.931 118 K CB -0.608 31.833 32.500 -0.100 0.000 0.715 118 K HN 0.550 nan 8.250 nan 0.000 0.446 119 R N -0.113 120.324 120.500 -0.105 0.000 2.103 119 R HA -0.113 4.227 4.340 0.000 0.000 0.234 119 R C 2.282 178.535 176.300 -0.078 0.000 1.132 119 R CA 2.100 58.141 56.100 -0.099 0.000 0.925 119 R CB -0.524 29.699 30.300 -0.128 0.000 0.842 119 R HN 0.248 nan 8.270 nan 0.000 0.430 120 I N 0.574 121.102 120.570 -0.071 0.000 2.315 120 I HA -0.298 3.872 4.170 0.000 0.000 0.251 120 I C 2.231 178.344 176.117 -0.006 0.000 1.125 120 I CA 1.461 62.718 61.300 -0.070 0.000 1.392 120 I CB -0.781 37.208 38.000 -0.018 0.000 1.065 120 I HN 0.312 nan 8.210 nan 0.000 0.424 121 M N -0.055 119.568 119.600 0.039 0.000 2.229 121 M HA -0.145 4.335 4.480 0.000 0.000 0.264 121 M C 1.763 178.100 176.300 0.061 0.000 1.063 121 M CA 1.358 56.715 55.300 0.095 0.000 1.114 121 M CB -1.073 31.613 32.600 0.143 0.000 1.387 121 M HN 0.187 nan 8.290 nan 0.000 0.420 122 D N 0.289 120.702 120.400 0.022 0.000 2.117 122 D HA -0.080 4.560 4.640 0.000 0.000 0.198 122 D C 2.035 178.326 176.300 -0.015 0.000 0.982 122 D CA 1.080 55.085 54.000 0.007 0.000 0.828 122 D CB -0.221 40.575 40.800 -0.007 0.000 0.967 122 D HN 0.343 nan 8.370 nan 0.000 0.464 123 M N 0.346 119.920 119.600 -0.043 0.000 2.337 123 M HA -0.133 4.347 4.480 0.000 0.000 0.261 123 M C 1.555 177.832 176.300 -0.038 0.000 1.067 123 M CA 1.014 56.276 55.300 -0.063 0.000 1.074 123 M CB 0.145 32.661 32.600 -0.140 0.000 1.395 123 M HN -0.010 nan 8.290 nan 0.000 0.431 124 V N -4.025 115.881 119.914 -0.013 0.000 3.159 124 V HA 0.204 4.324 4.120 0.000 0.000 0.333 124 V C 1.542 177.612 176.094 -0.040 0.000 1.424 124 V CA 0.251 62.546 62.300 -0.008 0.000 1.125 124 V CB -0.544 31.304 31.823 0.042 0.000 1.075 124 V HN 0.334 nan 8.190 nan 0.000 0.482 125 S N 1.979 117.651 115.700 -0.046 0.000 2.419 125 S HA -0.249 4.221 4.470 0.000 0.000 0.235 125 S C 1.485 175.892 174.600 -0.323 0.000 1.019 125 S CA 2.103 60.254 58.200 -0.082 0.000 0.982 125 S CB -0.967 62.225 63.200 -0.014 0.000 0.789 125 S HN 0.765 nan 8.310 nan 0.000 0.490 126 N N 2.270 120.796 118.700 -0.290 0.000 2.309 126 N HA -0.072 4.668 4.740 0.000 0.000 0.182 126 N C 1.601 176.813 175.510 -0.498 0.000 1.018 126 N CA 1.124 53.931 53.050 -0.405 0.000 0.876 126 N CB -0.407 37.971 38.487 -0.181 0.000 0.972 126 N HN 0.623 nan 8.380 nan 0.000 0.434 127 Q N 0.039 119.646 119.800 -0.322 0.000 2.403 127 Q HA 0.057 4.397 4.340 0.000 0.000 0.203 127 Q C -0.532 175.351 176.000 -0.195 0.000 0.932 127 Q CA -0.033 55.637 55.803 -0.222 0.000 0.945 127 Q CB -0.040 28.625 28.738 -0.123 0.000 1.045 127 Q HN 0.456 nan 8.270 nan 0.000 0.511 128 H N 0.339 119.371 119.070 -0.064 0.000 2.604 128 H HA -0.088 4.468 4.556 0.000 0.000 0.324 128 H C -2.436 172.814 175.328 -0.131 0.000 1.068 128 H CA 0.251 56.263 56.048 -0.060 0.000 1.091 128 H CB -1.362 28.313 29.762 -0.145 0.000 1.611 128 H HN 0.321 nan 8.280 nan 0.000 0.387 129 P HA 0.072 nan 4.420 nan 0.000 0.281 129 P C -0.074 177.345 177.300 0.199 0.000 1.252 129 P CA 0.000 63.141 63.100 0.068 0.000 0.778 129 P CB 0.629 32.436 31.700 0.178 0.000 0.895 130 W N 3.648 124.802 121.300 -0.243 0.000 2.587 130 W HA 0.481 5.141 4.660 0.000 0.000 0.324 130 W C -0.719 175.613 176.519 -0.311 0.000 1.040 130 W CA -0.310 56.923 57.345 -0.187 0.000 1.222 130 W CB 0.619 30.023 29.460 -0.092 0.000 1.381 130 W HN 0.244 nan 8.180 nan 0.000 0.483 131 F N 1.181 121.295 119.950 0.273 0.000 2.561 131 F HA 0.819 5.346 4.527 0.000 0.000 0.321 131 F C 0.823 176.629 175.800 0.009 0.000 1.065 131 F CA -1.171 56.911 58.000 0.138 0.000 0.934 131 F CB 2.191 41.231 39.000 0.067 0.000 1.215 131 F HN 0.311 nan 8.300 nan 0.000 0.471 132 G N 1.853 110.755 108.800 0.171 0.000 2.662 132 G HA2 0.677 4.637 3.960 0.000 0.000 0.302 132 G HA3 0.677 4.637 3.960 0.000 0.000 0.302 132 G C -1.579 173.325 174.900 0.008 0.000 1.389 132 G CA -0.767 44.349 45.100 0.027 0.000 0.998 132 G HN 0.465 nan 8.290 nan 0.000 0.502 133 M N 1.350 120.926 119.600 -0.040 0.000 2.393 133 M HA 0.360 4.840 4.480 0.000 0.000 0.316 133 M C -0.721 175.506 176.300 -0.122 0.000 1.087 133 M CA -0.550 54.694 55.300 -0.094 0.000 0.937 133 M CB 3.093 35.590 32.600 -0.172 0.000 1.668 133 M HN 0.433 nan 8.290 nan 0.000 0.438 134 E N 2.454 122.577 120.200 -0.128 0.000 2.028 134 E HA 0.188 4.538 4.350 0.000 0.000 0.266 134 E C -0.881 175.537 176.600 -0.303 0.000 0.962 134 E CA -0.461 55.835 56.400 -0.172 0.000 0.784 134 E CB 1.099 30.736 29.700 -0.105 0.000 1.114 134 E HN 0.326 nan 8.360 nan 0.000 0.414 135 Q N 3.301 122.813 119.800 -0.480 0.000 2.337 135 Q HA 0.081 4.421 4.340 0.000 0.000 0.255 135 Q C -0.851 174.895 176.000 -0.423 0.000 0.997 135 Q CA 0.209 55.640 55.803 -0.620 0.000 0.925 135 Q CB 0.518 28.597 28.738 -1.099 0.000 1.212 135 Q HN 0.339 nan 8.270 nan 0.000 0.436 136 E N 3.479 123.552 120.200 -0.212 0.000 2.214 136 E HA 0.472 4.822 4.350 0.000 0.000 0.274 136 E C -1.079 175.618 176.600 0.161 0.000 0.977 136 E CA -0.766 55.590 56.400 -0.074 0.000 0.827 136 E CB 1.158 30.782 29.700 -0.126 0.000 1.130 136 E HN 0.665 nan 8.360 nan 0.000 0.394 137 Y N -2.183 118.145 120.300 0.046 0.000 2.689 137 Y HA 0.579 5.129 4.550 0.000 0.000 0.333 137 Y C -1.075 174.848 175.900 0.038 0.000 1.208 137 Y CA -1.124 57.024 58.100 0.081 0.000 1.055 137 Y CB 1.320 39.841 38.460 0.101 0.000 1.304 137 Y HN 0.205 nan 8.280 nan 0.000 0.455 138 T N 2.942 117.540 114.554 0.073 0.000 2.861 138 T HA 0.517 4.867 4.350 0.000 0.000 0.287 138 T C -0.804 173.919 174.700 0.037 0.000 1.003 138 T CA -0.689 61.398 62.100 -0.020 0.000 0.977 138 T CB 1.286 70.093 68.868 -0.102 0.000 0.996 138 T HN 0.631 nan 8.240 nan 0.000 0.448 139 L N 4.066 125.334 121.223 0.074 0.000 2.290 139 L HA 0.502 4.842 4.340 0.000 0.000 0.284 139 L C 0.054 176.925 176.870 0.002 0.000 1.078 139 L CA -0.420 54.455 54.840 0.058 0.000 0.815 139 L CB 0.473 42.599 42.059 0.112 0.000 1.162 139 L HN 0.371 nan 8.230 nan 0.000 0.435 140 M N 2.067 121.644 119.600 -0.038 0.000 2.535 140 M HA 0.435 4.915 4.480 0.000 0.000 0.314 140 M C 0.326 176.639 176.300 0.023 0.000 1.153 140 M CA -0.427 54.838 55.300 -0.058 0.000 0.924 140 M CB 1.760 34.291 32.600 -0.114 0.000 1.710 140 M HN 0.556 nan 8.290 nan 0.000 0.451 141 G N 0.565 109.410 108.800 0.075 0.000 2.616 141 G HA2 0.344 4.304 3.960 0.000 0.000 0.268 141 G HA3 0.344 4.304 3.960 0.000 0.000 0.268 141 G C 0.853 175.768 174.900 0.026 0.000 1.213 141 G CA -0.085 45.080 45.100 0.108 0.000 0.926 141 G HN 0.832 nan 8.290 nan 0.000 0.523 142 T N -2.090 112.478 114.554 0.024 0.000 3.035 142 T HA -0.110 4.240 4.350 0.000 0.000 0.268 142 T C 1.445 176.140 174.700 -0.008 0.000 1.109 142 T CA 1.446 63.542 62.100 -0.007 0.000 1.119 142 T CB -0.143 68.721 68.868 -0.007 0.000 0.900 142 T HN 0.534 nan 8.240 nan 0.000 0.503 143 D N 1.219 121.621 120.400 0.005 0.000 2.378 143 D HA 0.174 4.814 4.640 0.000 0.000 0.227 143 D C 1.733 178.026 176.300 -0.012 0.000 1.012 143 D CA 0.597 54.593 54.000 -0.006 0.000 0.905 143 D CB -0.994 39.801 40.800 -0.009 0.000 0.895 143 D HN 0.569 nan 8.370 nan 0.000 0.532 144 G N -0.398 108.389 108.800 -0.022 0.000 2.179 144 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 144 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 144 G C 0.035 174.896 174.900 -0.065 0.000 0.977 144 G CA 0.409 45.480 45.100 -0.049 0.000 0.641 144 G HN 0.703 nan 8.290 nan 0.000 0.533 145 H N 1.736 120.705 119.070 -0.168 0.000 2.525 145 H HA 0.542 5.098 4.556 0.000 0.000 0.339 145 H C -2.188 172.941 175.328 -0.332 0.000 1.109 145 H CA -1.487 54.404 56.048 -0.261 0.000 1.352 145 H CB 1.186 30.834 29.762 -0.190 0.000 1.461 145 H HN 0.090 nan 8.280 nan 0.000 0.533 146 P HA -0.082 nan 4.420 nan 0.000 0.264 146 P C -0.713 176.328 177.300 -0.432 0.000 1.183 146 P CA 0.221 62.772 63.100 -0.916 0.000 0.763 146 P CB 0.057 30.488 31.700 -2.115 0.000 0.807 147 F N 3.088 122.895 119.950 -0.239 0.000 2.578 147 F HA 0.317 4.844 4.527 0.000 0.000 0.376 147 F C 1.536 177.384 175.800 0.080 0.000 1.085 147 F CA 1.600 59.571 58.000 -0.048 0.000 1.260 147 F CB -0.252 38.743 39.000 -0.009 0.000 1.095 147 F HN 0.673 nan 8.300 nan 0.000 0.573 148 G N 3.596 111.861 108.800 -0.892 0.000 2.184 148 G HA2 -0.342 3.618 3.960 0.000 0.000 0.264 148 G HA3 -0.342 3.618 3.960 0.000 0.000 0.264 148 G C -0.061 174.581 174.900 -0.431 0.000 0.975 148 G CA -0.016 44.544 45.100 -0.899 0.000 0.642 148 G HN 0.657 nan 8.290 nan 0.000 0.536 149 W N 1.228 122.328 121.300 -0.333 0.000 2.150 149 W HA 0.557 5.217 4.660 0.000 0.000 0.341 149 W C -1.579 174.870 176.519 -0.117 0.000 1.276 149 W CA -1.938 55.303 57.345 -0.173 0.000 1.238 149 W CB -0.285 29.007 29.460 -0.280 0.000 1.128 149 W HN 0.011 nan 8.180 nan 0.000 0.581 150 P HA 0.010 nan 4.420 nan 0.000 0.269 150 P C -0.250 177.088 177.300 0.063 0.000 1.209 150 P CA -0.258 62.863 63.100 0.035 0.000 0.776 150 P CB 0.649 32.355 31.700 0.011 0.000 0.876 151 S N 2.743 118.423 115.700 -0.033 0.000 2.546 151 S HA -0.010 4.460 4.470 0.000 0.000 0.290 151 S C 0.551 175.027 174.600 -0.208 0.000 1.262 151 S CA 0.186 58.308 58.200 -0.131 0.000 1.083 151 S CB -1.297 61.846 63.200 -0.096 0.000 0.859 151 S HN 0.477 nan 8.310 nan 0.000 0.495 152 N N 1.963 120.382 118.700 -0.468 0.000 2.708 152 N HA -0.158 4.582 4.740 0.000 0.000 0.249 152 N C -0.113 175.261 175.510 -0.227 0.000 1.097 152 N CA 1.403 54.215 53.050 -0.397 0.000 0.710 152 N CB -1.318 37.052 38.487 -0.194 0.000 1.032 152 N HN 0.756 nan 8.380 nan 0.000 0.551 153 G N -2.027 106.671 108.800 -0.169 0.000 2.870 153 G HA2 0.741 4.701 3.960 0.000 0.000 0.299 153 G HA3 0.741 4.701 3.960 0.000 0.000 0.299 153 G C -1.459 173.282 174.900 -0.265 0.000 1.324 153 G CA -0.783 44.255 45.100 -0.103 0.000 0.808 153 G HN 0.012 nan 8.290 nan 0.000 0.535 154 F N 1.052 121.039 119.950 0.061 0.000 2.551 154 F HA 0.561 5.088 4.527 0.000 0.000 0.316 154 F C -1.720 173.941 175.800 -0.232 0.000 1.089 154 F CA -1.582 56.316 58.000 -0.171 0.000 0.915 154 F CB 2.410 41.434 39.000 0.039 0.000 1.186 154 F HN 0.215 nan 8.300 nan 0.000 0.456 155 P HA 0.214 nan 4.420 nan 0.000 0.277 155 P C 0.076 177.439 177.300 0.105 0.000 1.276 155 P CA -0.320 62.681 63.100 -0.166 0.000 0.788 155 P CB 0.396 31.840 31.700 -0.426 0.000 1.114 156 G N -0.026 108.888 108.800 0.189 0.000 2.699 156 G HA2 0.316 4.276 3.960 0.000 0.000 0.246 156 G HA3 0.316 4.276 3.960 0.000 0.000 0.246 156 G C -2.368 172.702 174.900 0.283 0.000 1.219 156 G CA -0.699 44.517 45.100 0.195 0.000 0.866 156 G HN 0.360 nan 8.290 nan 0.000 0.572 157 P HA 0.111 nan 4.420 nan 0.000 0.272 157 P C 0.011 177.359 177.300 0.080 0.000 1.230 157 P CA -0.254 62.832 63.100 -0.024 0.000 0.788 157 P CB 0.458 32.088 31.700 -0.116 0.000 0.949 158 Q N 0.185 119.977 119.800 -0.013 0.000 2.428 158 Q HA 0.299 4.639 4.340 0.000 0.000 0.276 158 Q C 1.087 177.084 176.000 -0.007 0.000 1.059 158 Q CA 1.168 57.055 55.803 0.139 0.000 0.923 158 Q CB -0.103 28.671 28.738 0.061 0.000 1.283 158 Q HN 0.835 nan 8.270 nan 0.000 0.447 159 G N 1.211 109.995 108.800 -0.028 0.000 4.025 159 G HA2 -0.158 3.802 3.960 0.000 0.000 0.195 159 G HA3 -0.158 3.802 3.960 0.000 0.000 0.195 159 G C -1.716 173.079 174.900 -0.176 0.000 1.546 159 G CA -0.113 44.924 45.100 -0.105 0.000 1.007 159 G HN 0.601 nan 8.290 nan 0.000 0.388 160 P HA 0.299 nan 4.420 nan 0.000 0.245 160 P C 0.801 177.853 177.300 -0.413 0.000 1.206 160 P CA 0.563 63.400 63.100 -0.439 0.000 0.781 160 P CB -0.150 31.212 31.700 -0.564 0.000 0.994 161 Y N -2.289 117.986 120.300 -0.042 0.000 2.389 161 Y HA 0.086 4.637 4.550 0.000 0.000 0.292 161 Y C 1.194 177.021 175.900 -0.122 0.000 1.117 161 Y CA -0.650 57.377 58.100 -0.122 0.000 1.195 161 Y CB -0.943 37.411 38.460 -0.176 0.000 1.076 161 Y HN -0.206 nan 8.280 nan 0.000 0.548 162 Y N 1.594 121.878 120.300 -0.027 0.000 2.865 162 Y HA -0.102 4.448 4.550 0.000 0.000 0.338 162 Y C 0.810 176.662 175.900 -0.080 0.000 1.269 162 Y CA -0.417 57.641 58.100 -0.071 0.000 1.585 162 Y CB -0.167 38.270 38.460 -0.038 0.000 1.224 162 Y HN 0.387 nan 8.280 nan 0.000 0.554 163 C N 4.296 123.253 119.300 -0.571 0.000 4.056 163 C HA -0.202 4.258 4.460 0.000 0.000 0.298 163 C C 1.264 176.138 174.990 -0.192 0.000 1.456 163 C CA 0.492 59.256 59.018 -0.422 0.000 2.037 163 C CB -2.528 24.895 27.740 -0.527 0.000 1.295 163 C HN 1.240 nan 8.230 nan 0.000 0.733 164 G N -0.762 107.945 108.800 -0.155 0.000 2.537 164 G HA2 0.512 4.472 3.960 0.000 0.000 0.273 164 G HA3 0.512 4.472 3.960 0.000 0.000 0.273 164 G C -0.603 174.293 174.900 -0.006 0.000 1.189 164 G CA 0.272 45.331 45.100 -0.067 0.000 0.881 164 G HN 0.877 nan 8.290 nan 0.000 0.535 165 V N -0.036 119.892 119.914 0.023 0.000 3.007 165 V HA 0.916 5.036 4.120 0.000 0.000 0.311 165 V C 0.360 176.496 176.094 0.071 0.000 1.120 165 V CA 0.974 63.313 62.300 0.064 0.000 0.980 165 V CB 1.529 33.383 31.823 0.051 0.000 1.033 165 V HN 2.306 nan 8.190 nan 0.000 0.429 166 G N 3.409 112.268 108.800 0.097 0.000 2.629 166 G HA2 0.324 4.284 3.960 0.000 0.000 0.686 166 G HA3 0.324 4.284 3.960 0.000 0.000 0.686 166 G C 0.522 175.509 174.900 0.145 0.000 1.232 166 G CA -0.114 45.045 45.100 0.099 0.000 0.803 166 G HN 1.959 nan 8.290 nan 0.000 0.638 167 A N 0.015 122.916 122.820 0.135 0.000 1.969 167 A HA 0.107 4.427 4.320 0.000 0.000 0.218 167 A C 1.979 179.698 177.584 0.225 0.000 1.169 167 A CA 2.381 54.515 52.037 0.162 0.000 0.635 167 A CB -0.322 18.742 19.000 0.106 0.000 0.810 167 A HN 1.366 nan 8.150 nan 0.000 0.445 168 D N -1.478 119.042 120.400 0.200 0.000 2.340 168 D HA 0.069 4.709 4.640 0.000 0.000 0.220 168 D C 1.206 177.703 176.300 0.328 0.000 1.039 168 D CA 0.672 54.828 54.000 0.260 0.000 0.866 168 D CB 0.163 41.054 40.800 0.152 0.000 0.913 168 D HN 0.332 nan 8.370 nan 0.000 0.523 169 K N 0.004 120.561 120.400 0.261 0.000 2.362 169 K HA 0.404 4.724 4.320 0.000 0.000 0.203 169 K C 0.302 176.967 176.600 0.108 0.000 1.198 169 K CA 0.705 57.104 56.287 0.185 0.000 0.908 169 K CB 0.940 33.484 32.500 0.073 0.000 1.236 169 K HN 0.076 nan 8.250 nan 0.000 0.487 170 A N 1.280 124.212 122.820 0.186 0.000 2.316 170 A HA 0.434 4.754 4.320 0.000 0.000 0.324 170 A C -1.283 176.612 177.584 0.517 0.000 1.375 170 A CA -0.503 51.660 52.037 0.209 0.000 0.882 170 A CB -0.202 18.974 19.000 0.293 0.000 1.152 170 A HN 0.241 nan 8.150 nan 0.000 0.512 171 Y N 1.218 121.726 120.300 0.348 0.000 2.365 171 Y HA 0.407 4.957 4.550 0.000 0.000 0.340 171 Y C 1.478 177.733 175.900 0.592 0.000 1.016 171 Y CA 0.199 58.544 58.100 0.410 0.000 1.196 171 Y CB 1.184 39.837 38.460 0.321 0.000 1.167 171 Y HN 1.050 nan 8.280 nan 0.000 0.509 172 G N 2.985 112.131 108.800 0.575 0.000 2.182 172 G HA2 -0.318 3.643 3.960 0.000 0.000 0.248 172 G HA3 -0.318 3.643 3.960 0.000 0.000 0.248 172 G C 1.012 175.782 174.900 -0.216 0.000 1.042 172 G CA 0.332 45.526 45.100 0.157 0.000 0.775 172 G HN 0.811 nan 8.290 nan 0.000 0.501 173 R N 0.080 120.514 120.500 -0.111 0.000 2.120 173 R HA -0.098 4.242 4.340 0.000 0.000 0.234 173 R C 2.028 178.092 176.300 -0.394 0.000 1.123 173 R CA 1.717 57.582 56.100 -0.390 0.000 0.975 173 R CB -0.308 29.976 30.300 -0.028 0.000 0.866 173 R HN 0.525 nan 8.270 nan 0.000 0.446 174 D N 0.670 120.869 120.400 -0.335 0.000 2.133 174 D HA -0.217 4.423 4.640 0.000 0.000 0.195 174 D C 1.874 177.885 176.300 -0.483 0.000 0.997 174 D CA 1.422 55.194 54.000 -0.380 0.000 0.840 174 D CB -0.177 40.309 40.800 -0.523 0.000 0.947 174 D HN 0.250 nan 8.370 nan 0.000 0.452 175 I N 0.971 121.125 120.570 -0.693 0.000 2.127 175 I HA -0.251 3.919 4.170 0.000 0.000 0.241 175 I C 2.642 178.609 176.117 -0.251 0.000 1.075 175 I CA 0.777 61.792 61.300 -0.474 0.000 1.334 175 I CB -0.630 37.098 38.000 -0.453 0.000 1.040 175 I HN -0.123 nan 8.210 nan 0.000 0.405 176 V N 0.434 120.107 119.914 -0.400 0.000 2.231 176 V HA -0.295 3.825 4.120 0.000 0.000 0.248 176 V C 2.520 178.599 176.094 -0.025 0.000 1.054 176 V CA 1.979 64.123 62.300 -0.260 0.000 1.015 176 V CB -0.847 30.617 31.823 -0.598 0.000 0.638 176 V HN 0.417 nan 8.190 nan 0.000 0.444 177 E N 0.395 120.550 120.200 -0.075 0.000 2.070 177 E HA -0.256 4.094 4.350 0.000 0.000 0.197 177 E C 2.359 178.990 176.600 0.051 0.000 1.004 177 E CA 1.745 58.150 56.400 0.008 0.000 0.805 177 E CB -0.580 29.101 29.700 -0.032 0.000 0.744 177 E HN 0.602 nan 8.360 nan 0.000 0.451 178 A N 1.437 124.291 122.820 0.057 0.000 1.877 178 A HA -0.221 4.099 4.320 0.000 0.000 0.216 178 A C 2.160 179.788 177.584 0.073 0.000 1.186 178 A CA 1.765 53.860 52.037 0.096 0.000 0.620 178 A CB -0.946 18.192 19.000 0.229 0.000 0.822 178 A HN 0.399 nan 8.150 nan 0.000 0.443 179 H N -2.208 116.847 119.070 -0.024 0.000 2.352 179 H HA -0.229 4.327 4.556 0.000 0.000 0.299 179 H C 1.972 177.237 175.328 -0.105 0.000 1.097 179 H CA 2.275 58.258 56.048 -0.109 0.000 1.311 179 H CB -0.359 29.280 29.762 -0.205 0.000 1.377 179 H HN 0.651 nan 8.280 nan 0.000 0.504 180 Y N 1.164 121.368 120.300 -0.161 0.000 2.097 180 Y HA -0.242 4.308 4.550 0.000 0.000 0.282 180 Y C 2.870 178.652 175.900 -0.197 0.000 1.152 180 Y CA 1.392 59.382 58.100 -0.184 0.000 1.136 180 Y CB 0.081 38.511 38.460 -0.051 0.000 0.975 180 Y HN 0.133 nan 8.280 nan 0.000 0.498 181 R N 0.119 120.677 120.500 0.097 0.000 2.081 181 R HA -0.147 4.193 4.340 0.000 0.000 0.235 181 R C 2.404 178.673 176.300 -0.052 0.000 1.131 181 R CA 1.096 57.207 56.100 0.018 0.000 0.960 181 R CB -1.342 28.947 30.300 -0.019 0.000 0.856 181 R HN 0.460 nan 8.270 nan 0.000 0.436 182 A N 0.846 123.576 122.820 -0.149 0.000 1.917 182 A HA -0.218 4.102 4.320 0.000 0.000 0.219 182 A C 2.678 180.117 177.584 -0.242 0.000 1.182 182 A CA 1.823 53.707 52.037 -0.254 0.000 0.633 182 A CB -0.999 17.805 19.000 -0.327 0.000 0.819 182 A HN 0.404 nan 8.150 nan 0.000 0.448 183 C N -0.918 118.177 119.300 -0.341 0.000 2.436 183 C HA -0.061 4.399 4.460 0.000 0.000 0.277 183 C C 2.649 177.554 174.990 -0.143 0.000 1.241 183 C CA 0.999 59.809 59.018 -0.347 0.000 1.721 183 C CB -1.557 25.855 27.740 -0.547 0.000 2.043 183 C HN 0.649 nan 8.230 nan 0.000 0.472 184 L N -0.485 120.713 121.223 -0.040 0.000 1.997 184 L HA -0.274 4.066 4.340 0.000 0.000 0.216 184 L C 2.500 179.396 176.870 0.042 0.000 1.074 184 L CA 2.305 57.166 54.840 0.035 0.000 0.763 184 L CB -0.985 41.124 42.059 0.084 0.000 0.890 184 L HN 0.433 nan 8.230 nan 0.000 0.434 185 Y N 0.430 120.684 120.300 -0.078 0.000 2.165 185 Y HA -0.304 4.246 4.550 0.000 0.000 0.286 185 Y C 2.498 178.362 175.900 -0.060 0.000 1.155 185 Y CA 1.558 59.615 58.100 -0.072 0.000 1.164 185 Y CB -0.200 38.198 38.460 -0.104 0.000 0.978 185 Y HN 0.142 nan 8.280 nan 0.000 0.513 186 A N -0.307 122.579 122.820 0.110 0.000 2.019 186 A HA 0.094 4.414 4.320 0.000 0.000 0.219 186 A C 1.898 179.550 177.584 0.113 0.000 1.164 186 A CA 1.456 53.530 52.037 0.062 0.000 0.644 186 A CB -1.379 17.565 19.000 -0.094 0.000 0.805 186 A HN 1.065 nan 8.150 nan 0.000 0.449 187 G N -1.608 107.227 108.800 0.059 0.000 2.140 187 G HA2 -0.141 3.819 3.960 0.000 0.000 0.211 187 G HA3 -0.141 3.819 3.960 0.000 0.000 0.211 187 G C -0.075 174.946 174.900 0.202 0.000 1.013 187 G CA 0.012 45.196 45.100 0.140 0.000 0.705 187 G HN 0.305 nan 8.290 nan 0.000 0.508 188 I N 0.095 120.656 120.570 -0.014 0.000 2.532 188 I HA 0.236 4.406 4.170 0.000 0.000 0.292 188 I C 1.027 177.224 176.117 0.133 0.000 1.014 188 I CA -0.323 60.934 61.300 -0.071 0.000 1.340 188 I CB 1.478 39.271 38.000 -0.345 0.000 1.422 188 I HN 0.104 nan 8.210 nan 0.000 0.528 189 K N 6.433 127.046 120.400 0.355 0.000 2.278 189 K HA 0.271 4.591 4.320 0.000 0.000 0.237 189 K C -0.164 176.456 176.600 0.033 0.000 1.229 189 K CA -0.128 56.227 56.287 0.113 0.000 1.155 189 K CB -0.217 32.255 32.500 -0.045 0.000 1.590 189 K HN 0.467 nan 8.250 nan 0.000 0.290 190 I N 1.911 122.470 120.570 -0.019 0.000 2.325 190 I HA 0.140 4.310 4.170 0.000 0.000 0.291 190 I C 0.733 176.823 176.117 -0.043 0.000 1.019 190 I CA -0.006 61.236 61.300 -0.097 0.000 1.302 190 I CB 1.279 39.088 38.000 -0.318 0.000 1.401 190 I HN 0.559 nan 8.210 nan 0.000 0.485 191 A N 5.588 128.399 122.820 -0.015 0.000 2.030 191 A HA 0.561 4.881 4.320 0.000 0.000 0.215 191 A C 0.986 178.622 177.584 0.087 0.000 1.164 191 A CA 0.919 52.976 52.037 0.033 0.000 0.697 191 A CB -0.257 18.753 19.000 0.016 0.000 0.827 191 A HN 0.943 nan 8.150 nan 0.000 0.457 192 G N -2.604 106.219 108.800 0.038 0.000 2.344 192 G HA2 0.522 4.482 3.960 0.000 0.000 0.282 192 G HA3 0.522 4.482 3.960 0.000 0.000 0.282 192 G C -0.800 174.158 174.900 0.097 0.000 1.281 192 G CA 0.260 45.450 45.100 0.150 0.000 0.877 192 G HN 1.100 nan 8.290 nan 0.000 0.494 193 T N -1.316 113.371 114.554 0.222 0.000 2.770 193 T HA 0.670 5.020 4.350 0.000 0.000 0.323 193 T C -1.467 173.375 174.700 0.238 0.000 1.683 193 T CA -0.506 61.747 62.100 0.254 0.000 1.024 193 T CB 1.780 70.855 68.868 0.345 0.000 1.557 193 T HN 2.038 nan 8.240 nan 0.000 0.494 194 N N -0.624 118.223 118.700 0.245 0.000 2.935 194 N HA 0.491 5.231 4.740 0.000 0.000 0.248 194 N C -1.136 174.435 175.510 0.101 0.000 1.276 194 N CA -0.885 52.245 53.050 0.133 0.000 0.906 194 N CB 1.700 40.152 38.487 -0.058 0.000 1.564 194 N HN 1.127 nan 8.380 nan 0.000 0.500 195 A N 0.924 123.618 122.820 -0.210 0.000 2.492 195 A HA 0.258 4.578 4.320 0.000 0.000 0.254 195 A C 0.508 177.790 177.584 -0.503 0.000 1.091 195 A CA 0.000 51.511 52.037 -0.878 0.000 0.768 195 A CB 0.080 18.417 19.000 -1.105 0.000 1.028 195 A HN 0.610 nan 8.150 nan 0.000 0.498 196 E N 1.342 121.276 120.200 -0.443 0.000 2.602 196 E HA 0.231 4.581 4.350 0.000 0.000 0.255 196 E C 1.484 178.075 176.600 -0.014 0.000 1.268 196 E CA -0.475 55.854 56.400 -0.118 0.000 1.007 196 E CB 0.867 30.503 29.700 -0.107 0.000 1.208 196 E HN 0.324 nan 8.360 nan 0.000 0.584 197 V N 0.523 120.512 119.914 0.125 0.000 2.358 197 V HA -0.143 3.977 4.120 0.000 0.000 0.246 197 V C 1.569 177.778 176.094 0.192 0.000 1.047 197 V CA 1.276 63.680 62.300 0.173 0.000 1.035 197 V CB -0.231 31.659 31.823 0.110 0.000 0.658 197 V HN 0.539 nan 8.190 nan 0.000 0.452 198 M N 2.789 122.468 119.600 0.132 0.000 2.185 198 M HA 0.290 4.770 4.480 0.000 0.000 0.357 198 M C -2.409 173.834 176.300 -0.095 0.000 1.260 198 M CA -1.792 53.605 55.300 0.161 0.000 1.124 198 M CB 1.407 34.142 32.600 0.224 0.000 1.600 198 M HN -0.024 nan 8.290 nan 0.000 0.467 199 P HA 0.094 nan 4.420 nan 0.000 0.268 199 P C -0.239 176.974 177.300 -0.145 0.000 1.205 199 P CA 0.781 63.454 63.100 -0.713 0.000 0.771 199 P CB 0.807 31.602 31.700 -1.508 0.000 0.858 200 A N 0.924 123.660 122.820 -0.141 0.000 3.201 200 A HA -0.239 4.082 4.320 0.000 0.000 0.260 200 A C 0.476 178.100 177.584 0.066 0.000 1.222 200 A CA 1.224 53.381 52.037 0.200 0.000 1.124 200 A CB -2.627 16.554 19.000 0.301 0.000 1.155 200 A HN 0.670 nan 8.150 nan 0.000 0.924 201 Q N -1.199 118.471 119.800 -0.217 0.000 2.293 201 Q HA 0.569 4.909 4.340 0.000 0.000 0.261 201 Q C -0.930 174.746 176.000 -0.540 0.000 0.960 201 Q CA -0.683 54.963 55.803 -0.263 0.000 0.882 201 Q CB 0.905 29.537 28.738 -0.177 0.000 1.275 201 Q HN 0.518 nan 8.270 nan 0.000 0.445 202 W N 1.328 122.277 121.300 -0.585 0.000 3.032 202 W HA 0.491 5.151 4.660 0.000 0.000 0.341 202 W C -0.684 175.506 176.519 -0.549 0.000 1.202 202 W CA -0.583 56.435 57.345 -0.545 0.000 1.132 202 W CB 1.636 30.771 29.460 -0.542 0.000 1.465 202 W HN 0.556 nan 8.180 nan 0.000 0.576 203 E N 1.028 121.267 120.200 0.066 0.000 2.317 203 E HA 0.605 4.955 4.350 0.000 0.000 0.270 203 E C -1.658 175.094 176.600 0.254 0.000 0.885 203 E CA -0.845 55.586 56.400 0.052 0.000 0.760 203 E CB 1.871 31.564 29.700 -0.012 0.000 1.227 203 E HN 0.268 nan 8.360 nan 0.000 0.434 204 F N 0.334 120.391 119.950 0.178 0.000 2.576 204 F HA 0.580 5.107 4.527 0.000 0.000 0.313 204 F C -1.037 174.760 175.800 -0.006 0.000 1.078 204 F CA -1.033 57.004 58.000 0.062 0.000 0.921 204 F CB 1.218 40.243 39.000 0.041 0.000 1.232 204 F HN 0.188 nan 8.300 nan 0.000 0.459 205 Q N 3.171 123.062 119.800 0.152 0.000 2.271 205 Q HA 0.577 4.917 4.340 0.000 0.000 0.258 205 Q C -0.989 175.076 176.000 0.108 0.000 0.936 205 Q CA -0.455 55.383 55.803 0.058 0.000 0.909 205 Q CB 2.055 30.813 28.738 0.034 0.000 1.253 205 Q HN 0.539 nan 8.270 nan 0.000 0.440 206 I N 2.166 122.777 120.570 0.068 0.000 2.378 206 I HA 0.837 5.007 4.170 0.000 0.000 0.291 206 I C 0.527 176.640 176.117 -0.005 0.000 0.992 206 I CA -0.037 61.298 61.300 0.058 0.000 1.154 206 I CB 0.681 38.735 38.000 0.090 0.000 1.315 206 I HN 0.714 nan 8.210 nan 0.000 0.448 207 G N 7.857 116.637 108.800 -0.034 0.000 2.369 207 G HA2 0.189 4.149 3.960 0.000 0.000 0.307 207 G HA3 0.189 4.149 3.960 0.000 0.000 0.307 207 G C -3.447 171.383 174.900 -0.116 0.000 1.327 207 G CA -0.862 44.189 45.100 -0.082 0.000 0.963 207 G HN 0.328 nan 8.290 nan 0.000 0.590 208 P HA 0.619 nan 4.420 nan 0.000 0.284 208 P C -0.577 176.531 177.300 -0.321 0.000 1.253 208 P CA -0.471 62.492 63.100 -0.228 0.000 0.800 208 P CB 1.347 32.857 31.700 -0.318 0.000 0.961 209 C N 1.653 120.841 119.300 -0.187 0.000 2.455 209 C HA 0.389 4.849 4.460 0.000 0.000 0.320 209 C C 0.300 175.286 174.990 -0.007 0.000 1.226 209 C CA -0.421 58.500 59.018 -0.162 0.000 1.569 209 C CB 0.864 28.556 27.740 -0.081 0.000 2.200 209 C HN 0.599 nan 8.230 nan 0.000 0.491 210 E N 1.541 121.725 120.200 -0.027 0.000 2.223 210 E HA 0.458 4.808 4.350 0.000 0.000 0.282 210 E C 1.070 177.854 176.600 0.307 0.000 1.046 210 E CA 1.032 57.562 56.400 0.215 0.000 0.857 210 E CB 0.494 30.328 29.700 0.224 0.000 1.055 210 E HN 0.965 nan 8.360 nan 0.000 0.409 211 G N 4.516 113.587 108.800 0.452 0.000 2.629 211 G HA2 -0.406 3.554 3.960 0.000 0.000 0.313 211 G HA3 -0.406 3.554 3.960 0.000 0.000 0.313 211 G C 0.839 175.968 174.900 0.381 0.000 1.217 211 G CA 0.366 45.738 45.100 0.453 0.000 0.994 211 G HN 0.644 nan 8.290 nan 0.000 0.549 212 I N 1.963 122.707 120.570 0.290 0.000 2.454 212 I HA 0.020 4.190 4.170 0.000 0.000 0.254 212 I C 2.181 178.522 176.117 0.374 0.000 1.156 212 I CA 2.216 63.699 61.300 0.306 0.000 1.433 212 I CB -0.497 37.630 38.000 0.212 0.000 1.082 212 I HN 0.432 nan 8.210 nan 0.000 0.432 213 D N -0.266 120.311 120.400 0.294 0.000 2.158 213 D HA -0.270 4.370 4.640 0.000 0.000 0.197 213 D C 2.061 178.514 176.300 0.254 0.000 0.995 213 D CA 1.308 55.473 54.000 0.275 0.000 0.846 213 D CB -0.257 40.606 40.800 0.105 0.000 0.941 213 D HN 0.301 nan 8.370 nan 0.000 0.456 214 M N 0.664 120.377 119.600 0.189 0.000 2.115 214 M HA -0.100 4.380 4.480 0.000 0.000 0.258 214 M C 2.128 178.440 176.300 0.020 0.000 1.071 214 M CA 2.339 57.687 55.300 0.080 0.000 1.100 214 M CB -1.025 31.578 32.600 0.005 0.000 1.292 214 M HN 0.029 nan 8.290 nan 0.000 0.415 215 G N -0.369 108.430 108.800 -0.002 0.000 2.529 215 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 215 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 215 G C 1.251 176.104 174.900 -0.078 0.000 1.177 215 G CA 1.481 46.339 45.100 -0.403 0.000 0.773 215 G HN 0.551 nan 8.290 nan 0.000 0.573 216 D N -0.192 120.462 120.400 0.422 0.000 2.104 216 D HA -0.083 4.557 4.640 0.000 0.000 0.194 216 D C 2.159 178.548 176.300 0.148 0.000 0.994 216 D CA 0.968 55.246 54.000 0.464 0.000 0.830 216 D CB -0.565 40.623 40.800 0.646 0.000 0.959 216 D HN 0.463 nan 8.370 nan 0.000 0.452 217 H N -0.305 118.812 119.070 0.078 0.000 2.321 217 H HA -0.085 4.471 4.556 0.000 0.000 0.300 217 H C 2.237 177.474 175.328 -0.151 0.000 1.087 217 H CA 0.707 56.730 56.048 -0.042 0.000 1.319 217 H CB -0.109 29.663 29.762 0.015 0.000 1.379 217 H HN 0.061 nan 8.280 nan 0.000 0.501 218 L N 0.248 121.430 121.223 -0.067 0.000 2.017 218 L HA -0.154 4.187 4.340 0.000 0.000 0.208 218 L C 2.145 178.854 176.870 -0.268 0.000 1.073 218 L CA 1.502 56.225 54.840 -0.195 0.000 0.745 218 L CB -0.769 41.065 42.059 -0.375 0.000 0.894 218 L HN 0.234 nan 8.230 nan 0.000 0.432 219 W N -1.115 119.967 121.300 -0.363 0.000 2.335 219 W HA -0.204 4.456 4.660 0.000 0.000 0.311 219 W C 2.520 178.803 176.519 -0.394 0.000 1.213 219 W CA 1.474 58.565 57.345 -0.424 0.000 1.274 219 W CB -0.425 28.641 29.460 -0.657 0.000 1.148 219 W HN -0.084 nan 8.180 nan 0.000 0.498 220 V N 0.426 120.170 119.914 -0.283 0.000 2.407 220 V HA -0.304 3.816 4.120 0.000 0.000 0.248 220 V C 2.286 178.298 176.094 -0.138 0.000 1.055 220 V CA 1.833 63.968 62.300 -0.275 0.000 1.049 220 V CB -1.528 29.959 31.823 -0.559 0.000 0.662 220 V HN 0.261 nan 8.190 nan 0.000 0.455 221 A N 0.111 122.816 122.820 -0.190 0.000 1.908 221 A HA -0.268 4.052 4.320 0.000 0.000 0.218 221 A C 2.376 179.974 177.584 0.023 0.000 1.181 221 A CA 2.076 54.027 52.037 -0.144 0.000 0.627 221 A CB -0.513 18.407 19.000 -0.133 0.000 0.818 221 A HN 0.511 nan 8.150 nan 0.000 0.445 222 R N -1.993 118.535 120.500 0.048 0.000 2.083 222 R HA -0.133 4.207 4.340 0.000 0.000 0.237 222 R C 2.033 178.371 176.300 0.063 0.000 1.137 222 R CA 1.681 57.814 56.100 0.056 0.000 0.951 222 R CB -0.550 29.747 30.300 -0.005 0.000 0.851 222 R HN 0.614 nan 8.270 nan 0.000 0.434 223 F N 1.476 121.466 119.950 0.067 0.000 2.069 223 F HA -0.204 4.323 4.527 0.000 0.000 0.298 223 F C 1.995 177.854 175.800 0.098 0.000 1.113 223 F CA 1.496 59.567 58.000 0.119 0.000 1.214 223 F CB -0.237 38.820 39.000 0.096 0.000 0.978 223 F HN -0.099 nan 8.300 nan 0.000 0.474 224 I N -0.162 120.533 120.570 0.207 0.000 2.151 224 I HA -0.329 3.841 4.170 0.000 0.000 0.243 224 I C 2.410 178.595 176.117 0.115 0.000 1.080 224 I CA 1.366 62.810 61.300 0.239 0.000 1.339 224 I CB -0.667 37.398 38.000 0.108 0.000 1.039 224 I HN 0.271 nan 8.210 nan 0.000 0.409 225 L N 0.523 121.758 121.223 0.019 0.000 2.013 225 L HA -0.303 4.037 4.340 0.000 0.000 0.212 225 L C 2.671 179.375 176.870 -0.278 0.000 1.073 225 L CA 2.087 56.775 54.840 -0.253 0.000 0.753 225 L CB -0.946 40.742 42.059 -0.618 0.000 0.890 225 L HN 0.272 nan 8.230 nan 0.000 0.432 226 H N -0.574 118.352 119.070 -0.240 0.000 2.319 226 H HA -0.081 4.475 4.556 0.000 0.000 0.299 226 H C 2.447 177.532 175.328 -0.406 0.000 1.092 226 H CA 1.444 57.299 56.048 -0.322 0.000 1.302 226 H CB -0.190 29.380 29.762 -0.319 0.000 1.373 226 H HN 0.239 nan 8.280 nan 0.000 0.497 227 R N 0.623 120.844 120.500 -0.465 0.000 2.096 227 R HA -0.068 4.272 4.340 0.000 0.000 0.235 227 R C 2.486 178.563 176.300 -0.372 0.000 1.127 227 R CA 0.513 56.227 56.100 -0.644 0.000 0.968 227 R CB -0.748 28.754 30.300 -1.331 0.000 0.861 227 R HN 0.189 nan 8.270 nan 0.000 0.440 228 V N -0.082 119.766 119.914 -0.110 0.000 2.270 228 V HA -0.279 3.841 4.120 0.000 0.000 0.245 228 V C 2.573 178.700 176.094 0.055 0.000 1.043 228 V CA 1.622 63.954 62.300 0.052 0.000 1.014 228 V CB -0.582 31.345 31.823 0.175 0.000 0.645 228 V HN 0.305 nan 8.190 nan 0.000 0.447 229 C N -0.254 119.039 119.300 -0.011 0.000 2.401 229 C HA -0.219 4.241 4.460 0.000 0.000 0.276 229 C C 2.756 177.711 174.990 -0.059 0.000 1.233 229 C CA 1.512 60.516 59.018 -0.023 0.000 1.753 229 C CB -1.008 26.673 27.740 -0.098 0.000 2.029 229 C HN 0.661 nan 8.230 nan 0.000 0.478 230 E N 0.607 120.725 120.200 -0.136 0.000 2.097 230 E HA -0.258 4.092 4.350 0.000 0.000 0.196 230 E C 1.470 177.961 176.600 -0.182 0.000 1.000 230 E CA 1.635 57.929 56.400 -0.176 0.000 0.804 230 E CB -0.147 29.409 29.700 -0.240 0.000 0.740 230 E HN 0.574 nan 8.360 nan 0.000 0.454 231 D N -0.581 119.688 120.400 -0.219 0.000 2.117 231 D HA -0.134 4.506 4.640 0.000 0.000 0.197 231 D C 1.534 177.636 176.300 -0.330 0.000 0.987 231 D CA 0.937 54.751 54.000 -0.310 0.000 0.829 231 D CB -0.304 40.241 40.800 -0.426 0.000 0.961 231 D HN 0.234 nan 8.370 nan 0.000 0.460 232 F N -0.449 119.402 119.950 -0.165 0.000 2.615 232 F HA 0.173 4.700 4.527 0.000 0.000 0.297 232 F C 1.866 177.537 175.800 -0.214 0.000 1.124 232 F CA 0.642 58.533 58.000 -0.183 0.000 1.451 232 F CB 0.443 39.315 39.000 -0.213 0.000 1.103 232 F HN 0.069 nan 8.300 nan 0.000 0.569 233 G N 0.687 109.455 108.800 -0.053 0.000 2.134 233 G HA2 -0.183 3.777 3.960 0.000 0.000 0.209 233 G HA3 -0.183 3.777 3.960 0.000 0.000 0.209 233 G C -0.035 174.802 174.900 -0.105 0.000 0.993 233 G CA 0.027 45.057 45.100 -0.117 0.000 0.669 233 G HN 0.452 nan 8.290 nan 0.000 0.519 234 V N -2.203 117.639 119.914 -0.120 0.000 3.166 234 V HA 0.917 5.037 4.120 0.000 0.000 0.317 234 V C 0.376 176.398 176.094 -0.120 0.000 1.136 234 V CA -1.820 60.394 62.300 -0.144 0.000 1.035 234 V CB 2.110 33.757 31.823 -0.294 0.000 1.110 234 V HN 0.305 nan 8.190 nan 0.000 0.450 235 I N 1.551 122.057 120.570 -0.108 0.000 2.441 235 I HA 0.733 4.903 4.170 0.000 0.000 0.295 235 I C 0.343 176.392 176.117 -0.113 0.000 0.994 235 I CA -0.695 60.540 61.300 -0.108 0.000 1.144 235 I CB 1.814 39.750 38.000 -0.106 0.000 1.314 235 I HN 0.944 nan 8.210 nan 0.000 0.445 236 A N 4.039 126.780 122.820 -0.132 0.000 2.274 236 A HA 0.601 4.921 4.320 0.000 0.000 0.309 236 A C -0.143 177.233 177.584 -0.346 0.000 1.226 236 A CA -0.325 51.575 52.037 -0.227 0.000 0.853 236 A CB 0.809 19.544 19.000 -0.443 0.000 1.146 236 A HN 0.624 nan 8.150 nan 0.000 0.518 237 T N 1.896 116.283 114.554 -0.279 0.000 2.797 237 T HA 0.548 4.898 4.350 0.000 0.000 0.279 237 T C -0.092 174.467 174.700 -0.233 0.000 0.991 237 T CA -0.322 61.617 62.100 -0.269 0.000 0.979 237 T CB -0.019 68.771 68.868 -0.131 0.000 0.943 237 T HN 0.413 nan 8.240 nan 0.000 0.444 238 F N 1.870 121.848 119.950 0.047 0.000 2.660 238 F HA 0.239 4.766 4.527 0.000 0.000 0.302 238 F C 1.510 177.306 175.800 -0.006 0.000 1.103 238 F CA -0.770 57.236 58.000 0.010 0.000 1.340 238 F CB 0.421 39.410 39.000 -0.019 0.000 1.048 238 F HN 0.517 nan 8.300 nan 0.000 0.551 239 D N 3.365 123.839 120.400 0.125 0.000 2.493 239 D HA -0.037 4.603 4.640 0.000 0.000 0.240 239 D C -1.467 174.870 176.300 0.062 0.000 1.142 239 D CA -1.109 52.936 54.000 0.074 0.000 0.872 239 D CB 1.465 42.281 40.800 0.027 0.000 1.173 239 D HN 0.042 nan 8.370 nan 0.000 0.467 240 P HA -0.084 nan 4.420 nan 0.000 0.223 240 P C 0.173 177.497 177.300 0.040 0.000 1.151 240 P CA 1.001 64.128 63.100 0.045 0.000 0.787 240 P CB 0.351 32.080 31.700 0.048 0.000 0.788 241 K N -0.335 120.087 120.400 0.036 0.000 3.050 241 K HA 0.310 4.630 4.320 0.000 0.000 0.185 241 K C -2.313 174.298 176.600 0.018 0.000 1.147 241 K CA -1.663 54.646 56.287 0.036 0.000 0.916 241 K CB 0.579 33.108 32.500 0.049 0.000 1.119 241 K HN -0.217 nan 8.250 nan 0.000 0.605 242 P HA -0.019 nan 4.420 nan 0.000 0.219 242 P C -0.207 177.045 177.300 -0.079 0.000 1.150 242 P CA 0.629 63.690 63.100 -0.065 0.000 0.814 242 P CB 0.282 31.910 31.700 -0.121 0.000 0.787 243 I N -0.045 120.504 120.570 -0.036 0.000 2.439 243 I HA 0.324 4.494 4.170 0.000 0.000 0.285 243 I C -2.641 173.567 176.117 0.152 0.000 1.021 243 I CA -3.600 57.705 61.300 0.008 0.000 1.091 243 I CB 1.415 39.357 38.000 -0.096 0.000 1.242 243 I HN -0.264 nan 8.210 nan 0.000 0.439 244 P HA 0.379 nan 4.420 nan 0.000 0.269 244 P C 0.539 177.994 177.300 0.259 0.000 1.209 244 P CA 0.636 63.841 63.100 0.174 0.000 0.776 244 P CB 0.800 32.588 31.700 0.146 0.000 0.876 245 G N 2.486 111.388 108.800 0.171 0.000 2.466 245 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 245 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 245 G C -0.064 174.839 174.900 0.004 0.000 1.237 245 G CA -0.535 44.641 45.100 0.127 0.000 0.954 245 G HN 0.450 nan 8.290 nan 0.000 0.580 246 N N 1.425 120.050 118.700 -0.125 0.000 2.926 246 N HA 0.258 4.998 4.740 0.000 0.000 0.284 246 N C -1.123 174.029 175.510 -0.597 0.000 1.303 246 N CA 0.477 53.341 53.050 -0.310 0.000 1.062 246 N CB -0.664 37.591 38.487 -0.387 0.000 1.389 246 N HN 0.385 nan 8.380 nan 0.000 0.538 247 W N -0.284 120.937 121.300 -0.133 0.000 2.957 247 W HA 0.332 4.992 4.660 0.000 0.000 0.336 247 W C -0.076 176.379 176.519 -0.108 0.000 1.087 247 W CA -1.011 56.321 57.345 -0.023 0.000 1.235 247 W CB 0.630 30.167 29.460 0.129 0.000 1.399 247 W HN -0.131 nan 8.180 nan 0.000 0.480 248 N N 1.250 120.057 118.700 0.179 0.000 2.356 248 N HA 0.181 4.921 4.740 0.000 0.000 0.252 248 N C 0.569 176.120 175.510 0.070 0.000 1.241 248 N CA 0.747 53.846 53.050 0.082 0.000 0.861 248 N CB 0.596 39.142 38.487 0.100 0.000 1.075 248 N HN 0.621 nan 8.380 nan 0.000 0.461 249 G N 0.176 108.998 108.800 0.038 0.000 2.651 249 G HA2 0.534 4.494 3.960 0.000 0.000 0.260 249 G HA3 0.534 4.494 3.960 0.000 0.000 0.260 249 G C -0.887 174.029 174.900 0.026 0.000 1.216 249 G CA -0.295 44.829 45.100 0.039 0.000 0.913 249 G HN 0.659 nan 8.290 nan 0.000 0.535 250 A N -0.600 122.231 122.820 0.018 0.000 2.330 250 A HA 0.838 5.158 4.320 0.000 0.000 0.313 250 A C 0.288 177.861 177.584 -0.018 0.000 1.124 250 A CA 0.090 52.123 52.037 -0.007 0.000 0.774 250 A CB 1.473 20.482 19.000 0.015 0.000 1.198 250 A HN 1.416 nan 8.150 nan 0.000 0.465 251 G N -0.863 107.890 108.800 -0.078 0.000 2.685 251 G HA2 0.495 4.455 3.960 0.000 0.000 0.298 251 G HA3 0.495 4.455 3.960 0.000 0.000 0.298 251 G C -0.929 173.865 174.900 -0.176 0.000 1.277 251 G CA -0.385 44.666 45.100 -0.081 0.000 0.986 251 G HN 1.069 nan 8.290 nan 0.000 0.487 252 C N 1.372 120.593 119.300 -0.131 0.000 3.169 252 C HA 0.458 4.918 4.460 0.000 0.000 0.232 252 C C 0.351 175.299 174.990 -0.070 0.000 1.316 252 C CA -0.726 58.178 59.018 -0.191 0.000 1.545 252 C CB -2.267 25.315 27.740 -0.264 0.000 1.785 252 C HN 0.743 nan 8.230 nan 0.000 0.454 253 H N 1.884 120.889 119.070 -0.108 0.000 3.034 253 H HA 0.114 4.670 4.556 0.000 0.000 0.324 253 H C 0.496 175.777 175.328 -0.078 0.000 1.015 253 H CA 0.498 56.509 56.048 -0.062 0.000 1.429 253 H CB 0.720 30.476 29.762 -0.010 0.000 1.429 253 H HN 0.448 nan 8.280 nan 0.000 0.585 254 T N 4.849 119.439 114.554 0.060 0.000 2.770 254 T HA 0.144 4.494 4.350 0.000 0.000 0.283 254 T C 0.133 174.874 174.700 0.068 0.000 0.988 254 T CA -1.087 61.027 62.100 0.023 0.000 0.957 254 T CB 0.573 69.414 68.868 -0.046 0.000 0.930 254 T HN 0.526 nan 8.240 nan 0.000 0.443 255 N N 2.320 121.062 118.700 0.069 0.000 2.479 255 N HA 0.528 5.268 4.740 0.000 0.000 0.285 255 N C -1.187 174.405 175.510 0.138 0.000 1.075 255 N CA -0.393 52.683 53.050 0.044 0.000 0.967 255 N CB 1.235 39.614 38.487 -0.180 0.000 1.137 255 N HN 0.464 nan 8.380 nan 0.000 0.472 256 F N 0.948 120.768 119.950 -0.216 0.000 2.578 256 F HA 0.554 5.081 4.527 0.000 0.000 0.311 256 F C -0.838 174.841 175.800 -0.201 0.000 1.094 256 F CA -1.080 56.740 58.000 -0.301 0.000 0.923 256 F CB 1.306 40.045 39.000 -0.436 0.000 1.230 256 F HN 0.491 nan 8.300 nan 0.000 0.450 257 S N 2.494 117.878 115.700 -0.527 0.000 2.542 257 S HA 0.722 5.192 4.470 0.000 0.000 0.276 257 S C -0.994 173.225 174.600 -0.635 0.000 1.148 257 S CA -0.368 57.503 58.200 -0.548 0.000 0.886 257 S CB 1.349 64.471 63.200 -0.131 0.000 1.109 257 S HN 0.955 nan 8.310 nan 0.000 0.458 258 T N -0.426 113.789 114.554 -0.566 0.000 2.948 258 T HA 0.509 4.859 4.350 0.000 0.000 0.285 258 T C 1.055 175.508 174.700 -0.411 0.000 1.019 258 T CA -0.892 60.955 62.100 -0.423 0.000 1.013 258 T CB 1.455 70.129 68.868 -0.323 0.000 1.117 258 T HN 0.759 nan 8.240 nan 0.000 0.533 259 K N 0.324 120.500 120.400 -0.373 0.000 2.059 259 K HA -0.216 4.104 4.320 0.000 0.000 0.212 259 K C 2.450 178.869 176.600 -0.301 0.000 1.050 259 K CA 1.700 57.788 56.287 -0.333 0.000 0.927 259 K CB -0.946 31.445 32.500 -0.180 0.000 0.714 259 K HN 0.728 nan 8.250 nan 0.000 0.447 260 A N 1.170 123.783 122.820 -0.346 0.000 1.884 260 A HA -0.253 4.067 4.320 0.000 0.000 0.219 260 A C 2.159 179.528 177.584 -0.358 0.000 1.197 260 A CA 2.315 54.058 52.037 -0.490 0.000 0.637 260 A CB -0.576 17.918 19.000 -0.843 0.000 0.827 260 A HN 0.397 nan 8.150 nan 0.000 0.450 261 M N -1.634 117.804 119.600 -0.269 0.000 2.229 261 M HA -0.100 4.380 4.480 0.000 0.000 0.264 261 M C 2.368 178.617 176.300 -0.085 0.000 1.063 261 M CA 1.231 56.464 55.300 -0.111 0.000 1.114 261 M CB -0.251 32.285 32.600 -0.107 0.000 1.387 261 M HN 0.371 nan 8.290 nan 0.000 0.420 262 R N 0.077 120.486 120.500 -0.153 0.000 2.093 262 R HA 0.026 4.366 4.340 0.000 0.000 0.224 262 R C 0.573 176.824 176.300 -0.081 0.000 1.101 262 R CA 0.617 56.647 56.100 -0.117 0.000 0.979 262 R CB -0.084 30.079 30.300 -0.229 0.000 0.877 262 R HN 0.448 nan 8.270 nan 0.000 0.441 263 E N 0.910 121.047 120.200 -0.105 0.000 2.391 263 E HA -0.009 4.341 4.350 0.000 0.000 0.255 263 E C -0.333 176.252 176.600 -0.025 0.000 1.187 263 E CA -0.439 55.922 56.400 -0.066 0.000 0.941 263 E CB 0.503 30.153 29.700 -0.083 0.000 1.010 263 E HN -0.091 nan 8.360 nan 0.000 0.458 264 E N 1.590 121.785 120.200 -0.008 0.000 2.481 264 E HA -0.138 4.212 4.350 0.000 0.000 0.263 264 E C -0.375 176.245 176.600 0.033 0.000 0.992 264 E CA 0.578 56.985 56.400 0.011 0.000 0.938 264 E CB 0.010 29.716 29.700 0.010 0.000 0.933 264 E HN 0.445 nan 8.360 nan 0.000 0.453 265 N N 2.110 120.831 118.700 0.034 0.000 2.714 265 N HA -0.213 4.527 4.740 0.000 0.000 0.250 265 N C 0.829 176.401 175.510 0.103 0.000 1.117 265 N CA 0.860 53.939 53.050 0.048 0.000 0.719 265 N CB -1.194 37.317 38.487 0.040 0.000 1.081 265 N HN 0.632 nan 8.380 nan 0.000 0.557 266 G N 0.392 109.254 108.800 0.104 0.000 2.470 266 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 266 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 266 G C 1.585 176.582 174.900 0.162 0.000 1.121 266 G CA 0.802 46.006 45.100 0.174 0.000 0.766 266 G HN 0.358 nan 8.290 nan 0.000 0.553 267 L N 0.809 122.074 121.223 0.068 0.000 2.189 267 L HA -0.050 4.290 4.340 0.000 0.000 0.214 267 L C 2.474 179.343 176.870 -0.003 0.000 1.097 267 L CA 2.165 57.019 54.840 0.024 0.000 0.764 267 L CB -0.418 41.638 42.059 -0.004 0.000 0.900 267 L HN 0.223 nan 8.230 nan 0.000 0.436 268 K N -1.322 119.064 120.400 -0.024 0.000 2.032 268 K HA -0.236 4.084 4.320 0.000 0.000 0.209 268 K C 2.116 178.599 176.600 -0.195 0.000 1.048 268 K CA 2.192 58.386 56.287 -0.156 0.000 0.927 268 K CB -0.383 31.945 32.500 -0.287 0.000 0.712 268 K HN 0.438 nan 8.250 nan 0.000 0.441 269 Y N 0.782 121.057 120.300 -0.042 0.000 2.263 269 Y HA -0.099 4.451 4.550 0.000 0.000 0.292 269 Y C 2.164 178.034 175.900 -0.049 0.000 1.130 269 Y CA 0.844 58.920 58.100 -0.040 0.000 1.179 269 Y CB -0.168 38.267 38.460 -0.042 0.000 0.998 269 Y HN 0.013 nan 8.280 nan 0.000 0.532 270 I N 0.278 120.908 120.570 0.100 0.000 2.091 270 I HA -0.358 3.812 4.170 0.000 0.000 0.239 270 I C 2.172 178.196 176.117 -0.155 0.000 1.061 270 I CA 1.805 63.101 61.300 -0.006 0.000 1.317 270 I CB -0.346 37.676 38.000 0.037 0.000 1.031 270 I HN 0.240 nan 8.210 nan 0.000 0.401 271 E N 0.231 120.366 120.200 -0.109 0.000 2.153 271 E HA -0.242 4.108 4.350 0.000 0.000 0.194 271 E C 2.086 178.620 176.600 -0.110 0.000 0.988 271 E CA 1.063 57.390 56.400 -0.121 0.000 0.811 271 E CB 0.007 29.653 29.700 -0.090 0.000 0.746 271 E HN 0.449 nan 8.360 nan 0.000 0.466 272 E N -0.094 120.052 120.200 -0.090 0.000 2.051 272 E HA -0.160 4.190 4.350 0.000 0.000 0.192 272 E C 2.131 178.710 176.600 -0.035 0.000 0.991 272 E CA 1.527 57.889 56.400 -0.063 0.000 0.799 272 E CB 0.096 29.762 29.700 -0.056 0.000 0.748 272 E HN 0.211 nan 8.360 nan 0.000 0.449 273 S N 0.632 116.319 115.700 -0.021 0.000 2.406 273 S HA -0.077 4.393 4.470 0.000 0.000 0.228 273 S C 2.054 176.614 174.600 -0.067 0.000 1.020 273 S CA 0.497 58.714 58.200 0.028 0.000 0.965 273 S CB -0.322 62.984 63.200 0.176 0.000 0.798 273 S HN 0.164 nan 8.310 nan 0.000 0.488 274 I N 1.895 122.325 120.570 -0.234 0.000 2.208 274 I HA -0.208 3.962 4.170 0.000 0.000 0.245 274 I C 2.895 178.962 176.117 -0.084 0.000 1.097 274 I CA 1.645 62.839 61.300 -0.177 0.000 1.363 274 I CB -0.369 37.501 38.000 -0.217 0.000 1.051 274 I HN 0.267 nan 8.210 nan 0.000 0.413 275 E N 1.665 121.807 120.200 -0.096 0.000 2.038 275 E HA -0.243 4.107 4.350 0.000 0.000 0.195 275 E C 2.049 178.568 176.600 -0.135 0.000 1.000 275 E CA 1.767 58.102 56.400 -0.107 0.000 0.803 275 E CB -0.078 29.576 29.700 -0.076 0.000 0.750 275 E HN 0.306 nan 8.360 nan 0.000 0.448 276 K N -0.177 120.178 120.400 -0.074 0.000 2.097 276 K HA -0.097 4.223 4.320 0.000 0.000 0.206 276 K C 2.301 178.848 176.600 -0.088 0.000 1.049 276 K CA 1.277 57.537 56.287 -0.045 0.000 0.933 276 K CB -0.227 32.293 32.500 0.033 0.000 0.717 276 K HN 0.164 nan 8.250 nan 0.000 0.442 277 L N 1.082 122.239 121.223 -0.111 0.000 2.046 277 L HA -0.211 4.129 4.340 0.000 0.000 0.208 277 L C 2.598 179.127 176.870 -0.567 0.000 1.077 277 L CA 1.492 56.222 54.840 -0.183 0.000 0.747 277 L CB -0.645 41.433 42.059 0.032 0.000 0.896 277 L HN 0.304 nan 8.230 nan 0.000 0.432 278 S N -0.519 114.613 115.700 -0.947 0.000 2.419 278 S HA -0.233 4.237 4.470 0.000 0.000 0.235 278 S C 1.792 176.002 174.600 -0.650 0.000 1.019 278 S CA 1.120 58.423 58.200 -1.495 0.000 0.982 278 S CB -0.302 62.366 63.200 -0.887 0.000 0.789 278 S HN 0.360 nan 8.310 nan 0.000 0.490 279 K N 0.261 120.453 120.400 -0.347 0.000 2.444 279 K HA 0.291 4.611 4.320 0.000 0.000 0.193 279 K C 1.176 177.735 176.600 -0.068 0.000 1.024 279 K CA 0.092 56.284 56.287 -0.159 0.000 1.077 279 K CB 0.198 32.636 32.500 -0.103 0.000 0.833 279 K HN 0.231 nan 8.250 nan 0.000 0.517 280 R N -1.066 119.403 120.500 -0.052 0.000 2.615 280 R HA 0.069 4.409 4.340 0.000 0.000 0.448 280 R C 0.518 176.958 176.300 0.233 0.000 1.009 280 R CA -0.025 56.142 56.100 0.111 0.000 1.111 280 R CB 0.133 30.526 30.300 0.155 0.000 1.461 280 R HN 0.149 nan 8.270 nan 0.000 0.587 281 H N 0.866 119.977 119.070 0.069 0.000 2.265 281 H HA -0.202 4.354 4.556 0.000 0.000 0.295 281 H C 1.950 177.371 175.328 0.156 0.000 1.084 281 H CA 2.394 58.541 56.048 0.165 0.000 1.261 281 H CB 0.443 30.329 29.762 0.208 0.000 1.360 281 H HN 0.061 nan 8.280 nan 0.000 0.487 282 Q N -0.675 119.210 119.800 0.141 0.000 2.112 282 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 282 Q C 2.203 178.222 176.000 0.032 0.000 0.987 282 Q CA 2.155 57.991 55.803 0.056 0.000 0.858 282 Q CB -0.783 28.020 28.738 0.107 0.000 0.905 282 Q HN 0.731 nan 8.270 nan 0.000 0.420 283 Y N -0.519 119.770 120.300 -0.020 0.000 2.181 283 Y HA -0.261 4.289 4.550 0.000 0.000 0.288 283 Y C 2.153 177.945 175.900 -0.179 0.000 1.146 283 Y CA 2.121 60.183 58.100 -0.064 0.000 1.164 283 Y CB -0.174 38.270 38.460 -0.026 0.000 0.982 283 Y HN 0.323 nan 8.280 nan 0.000 0.515 284 H N -0.717 118.272 119.070 -0.136 0.000 2.357 284 H HA -0.152 4.404 4.556 0.000 0.000 0.301 284 H C 2.229 177.057 175.328 -0.833 0.000 1.082 284 H CA 1.609 57.328 56.048 -0.549 0.000 1.342 284 H CB 0.048 29.492 29.762 -0.530 0.000 1.389 284 H HN 0.311 nan 8.280 nan 0.000 0.511 285 I N 1.096 121.399 120.570 -0.446 0.000 2.194 285 I HA -0.285 3.885 4.170 0.000 0.000 0.246 285 I C 2.504 178.517 176.117 -0.174 0.000 1.093 285 I CA 1.154 62.285 61.300 -0.282 0.000 1.355 285 I CB -0.972 36.883 38.000 -0.242 0.000 1.046 285 I HN 0.175 nan 8.210 nan 0.000 0.413 286 R N 0.132 120.504 120.500 -0.213 0.000 2.159 286 R HA -0.121 4.219 4.340 0.000 0.000 0.237 286 R C 1.915 178.110 176.300 -0.176 0.000 1.131 286 R CA 1.465 57.454 56.100 -0.185 0.000 0.982 286 R CB -0.106 30.050 30.300 -0.240 0.000 0.868 286 R HN 0.399 nan 8.270 nan 0.000 0.453 287 A N -1.319 121.360 122.820 -0.236 0.000 2.308 287 A HA 0.068 4.388 4.320 0.000 0.000 0.217 287 A C 0.948 178.662 177.584 0.217 0.000 1.216 287 A CA -0.013 51.967 52.037 -0.094 0.000 0.864 287 A CB 0.091 18.956 19.000 -0.225 0.000 0.902 287 A HN 0.368 nan 8.150 nan 0.000 0.499 288 Y N 0.334 120.598 120.300 -0.059 0.000 2.468 288 Y HA 0.204 4.754 4.550 0.000 0.000 0.268 288 Y C -0.067 175.819 175.900 -0.023 0.000 1.177 288 Y CA -0.122 57.963 58.100 -0.024 0.000 1.265 288 Y CB 0.392 38.857 38.460 0.009 0.000 1.103 288 Y HN 0.644 nan 8.280 nan 0.000 0.522 289 D N -3.177 117.295 120.400 0.121 0.000 2.706 289 D HA 0.125 4.765 4.640 0.000 0.000 0.227 289 D C -2.914 173.422 176.300 0.059 0.000 1.233 289 D CA -1.900 52.141 54.000 0.068 0.000 0.768 289 D CB 1.376 42.213 40.800 0.062 0.000 1.490 289 D HN -0.331 nan 8.370 nan 0.000 0.458 290 P HA 0.048 nan 4.420 nan 0.000 0.239 290 P C 0.142 177.471 177.300 0.047 0.000 1.184 290 P CA 0.578 63.719 63.100 0.069 0.000 0.760 290 P CB 0.200 31.957 31.700 0.094 0.000 0.884 291 K N -0.776 119.646 120.400 0.038 0.000 2.593 291 K HA 0.323 4.643 4.320 0.000 0.000 0.208 291 K C 0.945 177.555 176.600 0.017 0.000 1.051 291 K CA 0.209 56.511 56.287 0.025 0.000 1.111 291 K CB -0.247 32.268 32.500 0.024 0.000 0.849 291 K HN 0.025 nan 8.250 nan 0.000 0.479 292 G N 0.599 109.406 108.800 0.011 0.000 2.175 292 G HA2 -0.328 3.632 3.960 0.000 0.000 0.265 292 G HA3 -0.328 3.632 3.960 0.000 0.000 0.265 292 G C 0.692 175.587 174.900 -0.007 0.000 0.979 292 G CA 0.570 45.665 45.100 -0.009 0.000 0.663 292 G HN 0.596 nan 8.290 nan 0.000 0.533 293 G N -2.231 106.578 108.800 0.014 0.000 2.260 293 G HA2 -0.008 3.952 3.960 0.000 0.000 0.179 293 G HA3 -0.008 3.952 3.960 0.000 0.000 0.179 293 G C 0.955 175.874 174.900 0.032 0.000 1.002 293 G CA 0.472 45.585 45.100 0.022 0.000 0.677 293 G HN 0.884 nan 8.290 nan 0.000 0.486 294 L N 1.520 122.760 121.223 0.028 0.000 2.056 294 L HA 0.149 4.489 4.340 0.000 0.000 0.207 294 L C 2.352 179.244 176.870 0.037 0.000 1.078 294 L CA 2.336 57.194 54.840 0.031 0.000 0.749 294 L CB -0.549 41.524 42.059 0.024 0.000 0.901 294 L HN 0.202 nan 8.230 nan 0.000 0.433 295 D N -0.897 119.527 120.400 0.039 0.000 2.097 295 D HA -0.159 4.481 4.640 0.000 0.000 0.197 295 D C 1.926 178.256 176.300 0.051 0.000 0.984 295 D CA 0.823 54.850 54.000 0.044 0.000 0.826 295 D CB -0.174 40.653 40.800 0.045 0.000 0.973 295 D HN 0.190 nan 8.370 nan 0.000 0.460 296 N N 0.611 119.345 118.700 0.057 0.000 2.364 296 N HA -0.076 4.664 4.740 0.000 0.000 0.183 296 N C 1.532 177.083 175.510 0.069 0.000 1.022 296 N CA 0.798 53.889 53.050 0.068 0.000 0.883 296 N CB -0.071 38.467 38.487 0.084 0.000 0.965 296 N HN 0.075 nan 8.380 nan 0.000 0.438 297 A N 0.825 123.682 122.820 0.061 0.000 1.978 297 A HA -0.117 4.203 4.320 0.000 0.000 0.220 297 A C 2.184 179.807 177.584 0.066 0.000 1.170 297 A CA 1.105 53.179 52.037 0.061 0.000 0.636 297 A CB -0.304 18.728 19.000 0.053 0.000 0.810 297 A HN 0.305 nan 8.150 nan 0.000 0.448 298 R N -1.429 119.110 120.500 0.064 0.000 2.236 298 R HA 0.028 4.368 4.340 0.000 0.000 0.208 298 R C 2.326 178.671 176.300 0.076 0.000 1.036 298 R CA 1.136 57.278 56.100 0.069 0.000 1.001 298 R CB -0.104 30.232 30.300 0.060 0.000 0.896 298 R HN 0.602 nan 8.270 nan 0.000 0.464 299 R N 0.638 121.182 120.500 0.074 0.000 2.103 299 R HA 0.121 4.461 4.340 0.000 0.000 0.212 299 R C 0.211 176.564 176.300 0.089 0.000 1.107 299 R CA 0.277 56.424 56.100 0.078 0.000 1.025 299 R CB 0.273 30.616 30.300 0.072 0.000 0.929 299 R HN 0.037 nan 8.270 nan 0.000 0.456 300 L N 2.872 124.144 121.223 0.081 0.000 2.401 300 L HA 0.181 4.521 4.340 0.000 0.000 0.283 300 L C 0.359 177.253 176.870 0.040 0.000 1.151 300 L CA -0.128 54.754 54.840 0.070 0.000 0.942 300 L CB 1.289 43.398 42.059 0.084 0.000 1.283 300 L HN 0.374 nan 8.230 nan 0.000 0.442 301 T N -3.152 111.413 114.554 0.018 0.000 3.058 301 T HA 0.338 4.688 4.350 0.000 0.000 0.278 301 T C 1.231 175.732 174.700 -0.331 0.000 0.974 301 T CA 0.316 62.383 62.100 -0.054 0.000 0.893 301 T CB 1.109 70.046 68.868 0.114 0.000 1.138 301 T HN 0.668 nan 8.240 nan 0.000 0.529 302 G N 1.840 110.492 108.800 -0.247 0.000 2.729 302 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 302 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 302 G C 0.007 174.734 174.900 -0.289 0.000 1.252 302 G CA -0.171 44.709 45.100 -0.366 0.000 0.751 302 G HN 0.585 nan 8.290 nan 0.000 0.527 303 F N 1.902 121.867 119.950 0.025 0.000 2.480 303 F HA 0.488 5.015 4.527 0.000 0.000 0.319 303 F C 1.827 177.638 175.800 0.018 0.000 1.230 303 F CA 0.514 58.474 58.000 -0.066 0.000 1.285 303 F CB -0.016 38.897 39.000 -0.145 0.000 1.208 303 F HN 0.440 nan 8.300 nan 0.000 0.579 304 H N -0.995 118.190 119.070 0.191 0.000 2.791 304 H HA -0.187 4.369 4.556 0.000 0.000 0.302 304 H C -0.070 175.294 175.328 0.059 0.000 1.198 304 H CA 0.498 56.601 56.048 0.092 0.000 1.145 304 H CB -2.199 27.619 29.762 0.093 0.000 1.385 304 H HN 0.774 nan 8.280 nan 0.000 0.409 305 E N -0.738 119.520 120.200 0.097 0.000 2.252 305 E HA -0.178 4.172 4.350 0.000 0.000 0.218 305 E C 0.108 176.754 176.600 0.076 0.000 1.253 305 E CA 1.072 57.507 56.400 0.059 0.000 0.705 305 E CB -1.092 28.633 29.700 0.042 0.000 1.172 305 E HN 0.755 nan 8.360 nan 0.000 0.369 306 T N -2.832 111.761 114.554 0.065 0.000 2.906 306 T HA 0.667 5.018 4.350 0.000 0.000 0.295 306 T C 0.308 175.006 174.700 -0.003 0.000 1.061 306 T CA -0.500 61.633 62.100 0.056 0.000 1.000 306 T CB 1.924 70.844 68.868 0.087 0.000 1.103 306 T HN 0.226 nan 8.240 nan 0.000 0.486 307 S N 1.994 117.690 115.700 -0.007 0.000 2.624 307 S HA 0.324 4.794 4.470 0.000 0.000 0.263 307 S C 0.190 174.770 174.600 -0.034 0.000 1.287 307 S CA -0.984 57.192 58.200 -0.040 0.000 0.990 307 S CB 0.191 63.364 63.200 -0.045 0.000 0.950 307 S HN 0.839 nan 8.310 nan 0.000 0.561 308 N N 0.149 118.813 118.700 -0.060 0.000 2.514 308 N HA 0.119 4.859 4.740 0.000 0.000 0.277 308 N C 0.841 176.376 175.510 0.042 0.000 1.126 308 N CA -0.295 52.728 53.050 -0.045 0.000 0.978 308 N CB 0.800 39.237 38.487 -0.083 0.000 1.106 308 N HN 0.800 nan 8.380 nan 0.000 0.461 309 I N 3.205 123.821 120.570 0.077 0.000 2.567 309 I HA -0.253 3.917 4.170 0.000 0.000 0.257 309 I C 1.073 177.349 176.117 0.265 0.000 1.184 309 I CA 0.951 62.347 61.300 0.161 0.000 1.451 309 I CB 0.105 38.170 38.000 0.107 0.000 1.089 309 I HN 0.502 nan 8.210 nan 0.000 0.441 310 N N 0.638 119.425 118.700 0.144 0.000 2.333 310 N HA -0.001 4.739 4.740 0.000 0.000 0.178 310 N C -0.252 175.272 175.510 0.024 0.000 1.018 310 N CA 0.720 53.844 53.050 0.124 0.000 0.882 310 N CB 0.065 38.586 38.487 0.056 0.000 0.984 310 N HN 0.379 nan 8.380 nan 0.000 0.434 311 D N 0.187 120.530 120.400 -0.096 0.000 2.278 311 D HA 0.129 4.769 4.640 0.000 0.000 0.245 311 D C -0.624 175.437 176.300 -0.398 0.000 1.052 311 D CA -0.524 53.355 54.000 -0.202 0.000 0.834 311 D CB 1.538 42.279 40.800 -0.099 0.000 1.194 311 D HN -0.066 nan 8.370 nan 0.000 0.481 312 F N 2.030 121.605 119.950 -0.626 0.000 2.459 312 F HA 0.282 4.809 4.527 0.000 0.000 0.346 312 F C 0.385 176.078 175.800 -0.178 0.000 1.128 312 F CA 0.354 58.099 58.000 -0.426 0.000 1.268 312 F CB 0.688 39.519 39.000 -0.282 0.000 1.161 312 F HN 0.345 nan 8.300 nan 0.000 0.583 313 S N 3.392 118.734 115.700 -0.597 0.000 2.567 313 S HA 0.888 5.359 4.470 0.000 0.000 0.270 313 S C -1.278 173.070 174.600 -0.419 0.000 1.152 313 S CA -0.557 57.472 58.200 -0.284 0.000 0.835 313 S CB 1.205 64.306 63.200 -0.165 0.000 1.115 313 S HN 1.202 nan 8.310 nan 0.000 0.459 314 A N 0.074 122.808 122.820 -0.142 0.000 2.566 314 A HA 1.070 5.390 4.320 0.000 0.000 0.292 314 A C -0.071 177.485 177.584 -0.048 0.000 1.112 314 A CA -0.468 51.509 52.037 -0.099 0.000 0.707 314 A CB 1.324 20.329 19.000 0.008 0.000 1.302 314 A HN 2.308 nan 8.150 nan 0.000 0.409 315 G N -0.936 107.840 108.800 -0.039 0.000 2.556 315 G HA2 0.579 4.539 3.960 0.000 0.000 0.294 315 G HA3 0.579 4.539 3.960 0.000 0.000 0.294 315 G C -1.378 173.509 174.900 -0.021 0.000 1.516 315 G CA -0.329 44.754 45.100 -0.028 0.000 0.824 315 G HN 1.222 nan 8.290 nan 0.000 0.535 316 V N 1.440 121.343 119.914 -0.019 0.000 2.555 316 V HA 0.427 4.548 4.120 0.000 0.000 0.286 316 V C 1.550 177.636 176.094 -0.013 0.000 1.044 316 V CA 0.834 63.124 62.300 -0.017 0.000 1.026 316 V CB 0.750 32.562 31.823 -0.019 0.000 0.981 316 V HN 2.473 nan 8.190 nan 0.000 0.480 317 A N 4.013 126.828 122.820 -0.008 0.000 2.624 317 A HA -0.227 4.093 4.320 0.000 0.000 0.302 317 A C 0.655 178.235 177.584 -0.007 0.000 1.504 317 A CA 1.134 53.170 52.037 -0.001 0.000 0.804 317 A CB -1.600 17.401 19.000 0.002 0.000 1.020 317 A HN 0.921 nan 8.150 nan 0.000 0.444 318 N N 0.013 118.705 118.700 -0.014 0.000 2.527 318 N HA 0.294 5.034 4.740 0.000 0.000 0.236 318 N C 1.197 176.690 175.510 -0.028 0.000 0.999 318 N CA -0.755 52.281 53.050 -0.024 0.000 0.935 318 N CB 0.402 38.868 38.487 -0.035 0.000 1.132 318 N HN 0.341 nan 8.380 nan 0.000 0.511 319 R N 1.969 122.457 120.500 -0.020 0.000 2.152 319 R HA -0.021 4.319 4.340 0.000 0.000 0.232 319 R C 1.230 177.516 176.300 -0.022 0.000 1.117 319 R CA 0.991 57.083 56.100 -0.014 0.000 0.981 319 R CB -0.369 29.928 30.300 -0.005 0.000 0.870 319 R HN 0.540 nan 8.270 nan 0.000 0.451 320 G N -0.288 108.493 108.800 -0.032 0.000 3.284 320 G HA2 0.330 4.290 3.960 0.000 0.000 0.236 320 G HA3 0.330 4.290 3.960 0.000 0.000 0.236 320 G C 0.176 175.037 174.900 -0.064 0.000 1.158 320 G CA 0.251 45.328 45.100 -0.038 0.000 0.774 320 G HN 0.322 nan 8.290 nan 0.000 0.545 321 A N -0.443 122.330 122.820 -0.079 0.000 2.281 321 A HA 0.691 5.012 4.320 0.000 0.000 0.329 321 A C 1.497 178.991 177.584 -0.151 0.000 1.122 321 A CA -0.002 51.960 52.037 -0.124 0.000 0.850 321 A CB 1.044 19.970 19.000 -0.124 0.000 1.207 321 A HN 0.078 nan 8.150 nan 0.000 0.495 322 S N -0.336 115.212 115.700 -0.253 0.000 2.382 322 S HA 0.013 4.483 4.470 0.000 0.000 0.228 322 S C 0.630 175.113 174.600 -0.196 0.000 1.027 322 S CA 1.057 59.096 58.200 -0.269 0.000 0.991 322 S CB -0.244 62.608 63.200 -0.581 0.000 0.823 322 S HN 0.529 nan 8.310 nan 0.000 0.469 323 I N 0.772 121.206 120.570 -0.226 0.000 2.545 323 I HA 0.458 4.628 4.170 0.000 0.000 0.292 323 I C -0.119 175.993 176.117 -0.010 0.000 1.040 323 I CA -0.534 60.752 61.300 -0.023 0.000 1.068 323 I CB 1.882 39.911 38.000 0.048 0.000 1.251 323 I HN 0.047 nan 8.210 nan 0.000 0.424 324 R N 5.794 126.332 120.500 0.062 0.000 2.534 324 R HA 0.681 5.021 4.340 0.000 0.000 0.301 324 R C -1.440 174.917 176.300 0.095 0.000 0.961 324 R CA -0.595 55.529 56.100 0.042 0.000 0.871 324 R CB 1.684 31.991 30.300 0.011 0.000 1.170 324 R HN 0.575 nan 8.270 nan 0.000 0.446 325 I N 6.667 127.264 120.570 0.044 0.000 2.304 325 I HA 0.292 4.462 4.170 0.000 0.000 0.291 325 I C -1.978 174.123 176.117 -0.028 0.000 1.018 325 I CA -2.515 58.794 61.300 0.015 0.000 1.260 325 I CB 1.657 39.651 38.000 -0.009 0.000 1.390 325 I HN 0.427 nan 8.210 nan 0.000 0.475 326 P HA -0.000 nan 4.420 nan 0.000 0.265 326 P C 0.641 177.909 177.300 -0.053 0.000 1.187 326 P CA -0.027 63.035 63.100 -0.063 0.000 0.766 326 P CB 0.607 32.218 31.700 -0.149 0.000 0.820 327 R N 2.161 122.651 120.500 -0.016 0.000 2.094 327 R HA -0.192 4.148 4.340 0.000 0.000 0.239 327 R C 1.918 178.207 176.300 -0.018 0.000 1.137 327 R CA 2.631 58.724 56.100 -0.012 0.000 0.943 327 R CB -0.943 29.359 30.300 0.003 0.000 0.850 327 R HN 0.631 nan 8.270 nan 0.000 0.433 328 T N -2.009 112.538 114.554 -0.011 0.000 3.072 328 T HA 0.000 4.350 4.350 0.000 0.000 0.266 328 T C 1.815 176.495 174.700 -0.034 0.000 1.127 328 T CA 0.962 63.057 62.100 -0.008 0.000 1.107 328 T CB 0.014 68.893 68.868 0.019 0.000 0.910 328 T HN 0.056 nan 8.240 nan 0.000 0.513 329 V N 1.552 121.414 119.914 -0.087 0.000 2.379 329 V HA 0.089 4.209 4.120 0.000 0.000 0.245 329 V C 3.063 179.116 176.094 -0.069 0.000 1.044 329 V CA 1.719 63.945 62.300 -0.123 0.000 1.036 329 V CB -1.300 30.358 31.823 -0.275 0.000 0.664 329 V HN 0.664 nan 8.190 nan 0.000 0.453 330 G N -0.626 108.140 108.800 -0.056 0.000 2.440 330 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 330 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 330 G C 1.443 176.329 174.900 -0.023 0.000 1.154 330 G CA 0.663 45.742 45.100 -0.035 0.000 0.767 330 G HN 0.472 nan 8.290 nan 0.000 0.552 331 Q N 0.718 120.508 119.800 -0.018 0.000 1.985 331 Q HA -0.140 4.200 4.340 0.000 0.000 0.207 331 Q C 2.219 178.215 176.000 -0.006 0.000 0.996 331 Q CA 1.688 57.485 55.803 -0.009 0.000 0.851 331 Q CB -0.535 28.201 28.738 -0.002 0.000 0.921 331 Q HN 0.649 nan 8.270 nan 0.000 0.418 332 E N 0.501 120.698 120.200 -0.006 0.000 2.489 332 E HA 0.018 4.368 4.350 0.000 0.000 0.193 332 E C -0.190 176.409 176.600 -0.002 0.000 1.057 332 E CA -0.170 56.230 56.400 0.000 0.000 0.866 332 E CB 0.116 29.821 29.700 0.007 0.000 0.916 332 E HN 0.251 nan 8.360 nan 0.000 0.500 333 K N 0.590 120.985 120.400 -0.009 0.000 3.088 333 K HA -0.252 4.068 4.320 0.000 0.000 0.273 333 K C -0.493 176.109 176.600 0.003 0.000 1.111 333 K CA 1.122 57.405 56.287 -0.006 0.000 0.803 333 K CB -1.872 30.626 32.500 -0.003 0.000 1.226 333 K HN 0.287 nan 8.250 nan 0.000 0.485 334 K N -2.105 118.294 120.400 -0.002 0.000 2.556 334 K HA 0.727 5.047 4.320 0.000 0.000 0.274 334 K C 0.262 176.859 176.600 -0.006 0.000 0.966 334 K CA -0.645 55.645 56.287 0.005 0.000 0.865 334 K CB 2.370 34.875 32.500 0.009 0.000 1.444 334 K HN 0.064 nan 8.250 nan 0.000 0.433 335 G N 0.259 109.065 108.800 0.010 0.000 1.930 335 G HA2 0.086 4.046 3.960 0.000 0.000 0.054 335 G HA3 0.086 4.046 3.960 0.000 0.000 0.054 335 G C -1.785 173.187 174.900 0.119 0.000 0.902 335 G CA 0.002 45.133 45.100 0.052 0.000 1.168 335 G HN 1.169 nan 8.290 nan 0.000 0.383 336 Y N -0.457 119.882 120.300 0.065 0.000 2.670 336 Y HA 0.820 5.370 4.550 0.000 0.000 0.334 336 Y C -0.710 175.301 175.900 0.186 0.000 1.185 336 Y CA -1.814 56.323 58.100 0.062 0.000 1.053 336 Y CB 0.779 39.249 38.460 0.017 0.000 1.298 336 Y HN 1.232 nan 8.280 nan 0.000 0.459 337 F N -0.647 119.437 119.950 0.224 0.000 2.598 337 F HA 0.769 5.296 4.527 0.000 0.000 0.327 337 F C -0.810 175.211 175.800 0.368 0.000 1.057 337 F CA -1.242 56.864 58.000 0.176 0.000 0.957 337 F CB 2.171 41.241 39.000 0.117 0.000 1.278 337 F HN 0.703 nan 8.300 nan 0.000 0.484 338 E N 1.504 121.922 120.200 0.363 0.000 2.129 338 E HA 0.127 4.477 4.350 0.000 0.000 0.268 338 E C -1.702 175.024 176.600 0.210 0.000 0.900 338 E CA -0.726 55.807 56.400 0.222 0.000 0.755 338 E CB 1.056 30.874 29.700 0.197 0.000 1.117 338 E HN 0.688 nan 8.360 nan 0.000 0.410 339 D N 4.203 124.702 120.400 0.166 0.000 2.365 339 D HA 0.098 4.738 4.640 0.000 0.000 0.237 339 D C 0.306 176.635 176.300 0.049 0.000 1.190 339 D CA -0.109 54.006 54.000 0.191 0.000 0.867 339 D CB 0.617 41.581 40.800 0.273 0.000 1.050 339 D HN 0.481 nan 8.370 nan 0.000 0.491 340 R N 2.847 123.323 120.500 -0.041 0.000 2.335 340 R HA 0.165 4.505 4.340 0.000 0.000 0.223 340 R C 1.494 177.819 176.300 0.041 0.000 0.940 340 R CA 0.022 55.991 56.100 -0.218 0.000 1.086 340 R CB 0.629 30.691 30.300 -0.396 0.000 1.073 340 R HN 0.258 nan 8.270 nan 0.000 0.504 341 R N 0.634 121.220 120.500 0.144 0.000 2.112 341 R HA 0.064 4.404 4.340 0.000 0.000 0.216 341 R C -1.680 174.755 176.300 0.226 0.000 1.080 341 R CA -0.022 56.232 56.100 0.256 0.000 0.996 341 R CB -0.874 29.689 30.300 0.438 0.000 0.902 341 R HN 0.099 nan 8.270 nan 0.000 0.449 342 P HA -0.033 nan 4.420 nan 0.000 0.267 342 P C -0.293 176.972 177.300 -0.057 0.000 1.205 342 P CA 0.433 63.395 63.100 -0.230 0.000 0.765 342 P CB 1.147 32.514 31.700 -0.555 0.000 0.828 343 S N 3.023 118.713 115.700 -0.016 0.000 2.579 343 S HA 0.236 4.706 4.470 0.000 0.000 0.275 343 S C 1.626 176.176 174.600 -0.083 0.000 1.345 343 S CA 0.089 58.282 58.200 -0.011 0.000 1.031 343 S CB 0.101 63.313 63.200 0.021 0.000 0.892 343 S HN 0.446 nan 8.310 nan 0.000 0.529 344 A N 3.086 125.867 122.820 -0.064 0.000 2.131 344 A HA -0.097 4.223 4.320 0.000 0.000 0.220 344 A C 1.578 179.058 177.584 -0.173 0.000 1.158 344 A CA 1.624 53.592 52.037 -0.114 0.000 0.665 344 A CB -0.726 18.268 19.000 -0.009 0.000 0.795 344 A HN 0.953 nan 8.150 nan 0.000 0.460 345 N N -0.075 118.576 118.700 -0.081 0.000 2.238 345 N HA 0.050 4.790 4.740 0.000 0.000 0.222 345 N C 0.390 175.833 175.510 -0.112 0.000 1.133 345 N CA 0.333 53.343 53.050 -0.067 0.000 0.854 345 N CB -1.599 36.939 38.487 0.084 0.000 1.041 345 N HN 0.526 nan 8.380 nan 0.000 0.510 346 C N -0.518 118.677 119.300 -0.176 0.000 2.649 346 C HA 0.412 4.872 4.460 0.000 0.000 0.377 346 C C 0.557 175.418 174.990 -0.214 0.000 1.321 346 C CA -1.194 57.739 59.018 -0.142 0.000 2.368 346 C CB 0.303 27.931 27.740 -0.186 0.000 2.597 346 C HN 0.355 nan 8.230 nan 0.000 0.678 347 D N 2.455 122.818 120.400 -0.061 0.000 2.280 347 D HA 0.305 4.945 4.640 0.000 0.000 0.243 347 D C -1.100 175.116 176.300 -0.139 0.000 1.129 347 D CA -2.093 51.919 54.000 0.019 0.000 0.848 347 D CB 1.493 42.492 40.800 0.332 0.000 1.107 347 D HN 0.423 nan 8.370 nan 0.000 0.471 348 P HA -0.142 nan 4.420 nan 0.000 0.217 348 P C 1.631 178.798 177.300 -0.222 0.000 1.150 348 P CA 0.950 63.795 63.100 -0.426 0.000 0.832 348 P CB 0.003 31.327 31.700 -0.626 0.000 0.787 349 F N 0.710 120.716 119.950 0.094 0.000 2.120 349 F HA -0.191 4.336 4.527 0.000 0.000 0.300 349 F C 2.940 178.764 175.800 0.039 0.000 1.095 349 F CA 1.394 59.450 58.000 0.093 0.000 1.249 349 F CB -1.052 38.069 39.000 0.202 0.000 0.995 349 F HN 0.011 nan 8.300 nan 0.000 0.480 350 S N 0.020 115.861 115.700 0.236 0.000 2.383 350 S HA -0.124 4.346 4.470 0.000 0.000 0.227 350 S C 2.029 176.690 174.600 0.102 0.000 1.026 350 S CA 1.200 59.490 58.200 0.149 0.000 0.981 350 S CB -0.488 62.792 63.200 0.133 0.000 0.818 350 S HN 0.105 nan 8.310 nan 0.000 0.472 351 V N 1.993 121.919 119.914 0.019 0.000 2.283 351 V HA -0.122 3.998 4.120 0.000 0.000 0.243 351 V C 2.963 179.024 176.094 -0.056 0.000 1.039 351 V CA 2.140 64.425 62.300 -0.024 0.000 1.016 351 V CB -1.495 30.148 31.823 -0.299 0.000 0.650 351 V HN 0.825 nan 8.190 nan 0.000 0.449 352 T N -1.474 112.932 114.554 -0.247 0.000 2.708 352 T HA -0.271 4.079 4.350 0.000 0.000 0.266 352 T C 1.763 176.400 174.700 -0.106 0.000 1.037 352 T CA 1.760 63.565 62.100 -0.491 0.000 1.146 352 T CB -0.426 67.873 68.868 -0.949 0.000 0.865 352 T HN 0.573 nan 8.240 nan 0.000 0.435 353 E N 1.740 121.953 120.200 0.022 0.000 2.049 353 E HA -0.192 4.158 4.350 0.000 0.000 0.198 353 E C 2.530 179.218 176.600 0.147 0.000 1.007 353 E CA 1.292 57.756 56.400 0.106 0.000 0.809 353 E CB -0.555 29.218 29.700 0.122 0.000 0.749 353 E HN 0.612 nan 8.360 nan 0.000 0.450 354 A N 1.050 123.962 122.820 0.154 0.000 1.917 354 A HA -0.205 4.115 4.320 0.000 0.000 0.219 354 A C 2.254 180.015 177.584 0.294 0.000 1.182 354 A CA 1.491 53.631 52.037 0.173 0.000 0.633 354 A CB -0.763 18.234 19.000 -0.006 0.000 0.819 354 A HN 0.349 nan 8.150 nan 0.000 0.448 355 L N -0.540 120.870 121.223 0.312 0.000 2.017 355 L HA -0.193 4.147 4.340 0.000 0.000 0.208 355 L C 2.492 179.503 176.870 0.234 0.000 1.073 355 L CA 0.914 55.938 54.840 0.306 0.000 0.745 355 L CB -0.512 41.556 42.059 0.014 0.000 0.894 355 L HN 0.322 nan 8.230 nan 0.000 0.432 356 I N -0.022 120.654 120.570 0.178 0.000 2.127 356 I HA -0.293 3.877 4.170 0.000 0.000 0.241 356 I C 2.700 178.953 176.117 0.227 0.000 1.075 356 I CA 1.557 62.995 61.300 0.229 0.000 1.334 356 I CB -1.234 36.892 38.000 0.210 0.000 1.040 356 I HN 0.272 nan 8.210 nan 0.000 0.405 357 R N -0.107 120.518 120.500 0.207 0.000 2.096 357 R HA -0.179 4.161 4.340 0.000 0.000 0.240 357 R C 2.274 178.693 176.300 0.199 0.000 1.139 357 R CA 2.211 58.430 56.100 0.198 0.000 0.952 357 R CB -0.574 29.842 30.300 0.194 0.000 0.854 357 R HN 0.382 nan 8.270 nan 0.000 0.436 358 T N -0.566 114.137 114.554 0.247 0.000 2.894 358 T HA -0.063 4.287 4.350 0.000 0.000 0.258 358 T C 1.868 176.709 174.700 0.235 0.000 1.043 358 T CA 0.976 63.222 62.100 0.243 0.000 1.141 358 T CB -0.002 69.108 68.868 0.404 0.000 0.873 358 T HN 0.357 nan 8.240 nan 0.000 0.449 359 C N 0.261 119.746 119.300 0.307 0.000 2.533 359 C HA 0.350 4.810 4.460 0.000 0.000 0.272 359 C C 2.085 177.239 174.990 0.274 0.000 1.371 359 C CA 0.001 59.216 59.018 0.329 0.000 1.758 359 C CB -0.672 27.397 27.740 0.549 0.000 1.972 359 C HN 0.363 nan 8.230 nan 0.000 0.522 360 L N -1.023 120.351 121.223 0.252 0.000 2.730 360 L HA 0.345 4.685 4.340 0.000 0.000 0.236 360 L C 1.418 178.371 176.870 0.138 0.000 1.061 360 L CA 1.225 56.182 54.840 0.195 0.000 0.898 360 L CB -0.207 41.982 42.059 0.218 0.000 1.270 360 L HN 0.147 nan 8.230 nan 0.000 0.500 361 L N -0.544 120.765 121.223 0.144 0.000 2.741 361 L HA 0.238 4.578 4.340 0.000 0.000 0.237 361 L C 0.016 176.957 176.870 0.118 0.000 1.178 361 L CA -0.137 54.778 54.840 0.125 0.000 0.973 361 L CB -0.600 41.547 42.059 0.146 0.000 1.255 361 L HN 0.297 nan 8.230 nan 0.000 0.498 362 N N 1.073 119.842 118.700 0.116 0.000 2.701 362 N HA -0.222 4.518 4.740 0.000 0.000 0.252 362 N C -0.225 175.345 175.510 0.100 0.000 1.002 362 N CA 0.484 53.590 53.050 0.094 0.000 0.758 362 N CB -0.867 37.656 38.487 0.060 0.000 0.937 362 N HN 0.560 nan 8.380 nan 0.000 0.538 363 E N 0.168 120.458 120.200 0.150 0.000 2.390 363 E HA 0.286 4.636 4.350 0.000 0.000 0.261 363 E C 0.696 177.381 176.600 0.141 0.000 1.076 363 E CA 0.364 56.914 56.400 0.250 0.000 0.905 363 E CB 0.766 30.664 29.700 0.331 0.000 0.984 363 E HN 0.368 nan 8.360 nan 0.000 0.427 364 T N -1.663 113.002 114.554 0.184 0.000 2.804 364 T HA 0.759 5.109 4.350 0.000 0.000 0.290 364 T C 0.284 174.949 174.700 -0.057 0.000 1.099 364 T CA -0.442 61.671 62.100 0.022 0.000 1.011 364 T CB 1.792 70.684 68.868 0.040 0.000 1.291 364 T HN 0.830 nan 8.240 nan 0.000 0.523 365 G N 0.099 108.846 108.800 -0.089 0.000 2.566 365 G HA2 0.041 4.001 3.960 0.000 0.000 0.599 365 G HA3 0.041 4.001 3.960 0.000 0.000 0.599 365 G C -0.817 174.014 174.900 -0.115 0.000 1.292 365 G CA -0.008 45.018 45.100 -0.124 0.000 0.922 365 G HN 0.739 nan 8.290 nan 0.000 0.514 366 D N 0.673 121.035 120.400 -0.064 0.000 2.395 366 D HA 0.316 4.956 4.640 0.000 0.000 0.213 366 D C 0.651 177.023 176.300 0.121 0.000 1.110 366 D CA 0.781 54.817 54.000 0.060 0.000 0.835 366 D CB 0.963 41.788 40.800 0.042 0.000 0.965 366 D HN 0.529 nan 8.370 nan 0.000 0.505 367 E N 0.579 120.779 120.200 0.000 0.000 2.352 367 E HA 0.270 4.620 4.350 0.000 0.000 0.280 367 E C -2.579 173.993 176.600 -0.047 0.000 0.930 367 E CA -1.913 54.519 56.400 0.053 0.000 0.765 367 E CB 2.560 32.245 29.700 -0.025 0.000 1.219 367 E HN -0.208 nan 8.360 nan 0.000 0.434 368 P HA 0.054 nan 4.420 nan 0.000 0.267 368 P C -0.678 176.656 177.300 0.055 0.000 1.209 368 P CA 0.137 63.313 63.100 0.127 0.000 0.763 368 P CB 0.093 31.930 31.700 0.228 0.000 0.816 369 F N 1.804 121.804 119.950 0.085 0.000 2.602 369 F HA 0.028 4.556 4.527 0.000 0.000 0.367 369 F C 1.665 177.478 175.800 0.021 0.000 1.126 369 F CA 0.805 58.784 58.000 -0.035 0.000 1.321 369 F CB 0.269 39.148 39.000 -0.202 0.000 1.094 369 F HN 0.301 nan 8.300 nan 0.000 0.594 370 Q N 1.968 121.851 119.800 0.139 0.000 2.205 370 Q HA 0.454 4.794 4.340 0.000 0.000 0.249 370 Q C -1.105 174.896 176.000 0.001 0.000 0.948 370 Q CA -0.468 55.434 55.803 0.164 0.000 0.895 370 Q CB 1.699 30.507 28.738 0.117 0.000 1.249 370 Q HN 0.597 nan 8.270 nan 0.000 0.458 371 Y N -0.791 119.564 120.300 0.090 0.000 3.323 371 Y HA 0.461 5.011 4.550 0.000 0.000 0.285 371 Y C -0.218 175.707 175.900 0.041 0.000 1.897 371 Y CA -0.919 57.217 58.100 0.059 0.000 0.959 371 Y CB 0.795 39.284 38.460 0.049 0.000 1.453 371 Y HN 0.293 nan 8.280 nan 0.000 0.602 372 K N 0.000 120.552 120.400 0.253 0.000 2.780 372 K HA 0.000 4.320 4.320 0.000 0.000 0.191 372 K CA 0.000 56.365 56.287 0.130 0.000 0.838 372 K CB 0.000 32.556 32.500 0.093 0.000 1.064 372 K HN 0.000 nan 8.250 nan 0.000 0.543