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 3ljy_1_A DATA FIRST_RESID 23 DATA SEQUENCE DHVKGDGKLT SKKISVADYN EIKVDGVIDF NYEQSDDPST VEVTVDQNLH DATA SEQUENCE PYVNIEVKDR VLTIAFKGAK VDHFTKFIVK TNSKWLAAAK VSGNANFXVN DATA SEQUENCE SPLTGDETVI KANANSLVQL KETVTVGKLD LNVSGSANXV VNHLEADKIE DATA SEQUENCE CDIDGSGSIT IKKGNAKEGD YSIVSSGDIH AFGLAVPQLS CKVTGNGLAE DATA SEQUENCE VHATDNLKAN VVGKGNIRYK GPTAVQQRII GKGTVEEVK 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.076 176.300 -0.373 0.000 2.045 23 D CA 0.000 53.891 54.000 -0.182 0.000 0.868 23 D CB 0.000 40.703 40.800 -0.162 0.000 0.688 24 H N -0.083 118.938 119.070 -0.083 0.000 2.492 24 H HA 0.637 5.198 4.556 0.007 0.000 0.345 24 H C -0.122 175.154 175.328 -0.087 0.000 1.136 24 H CA -0.735 55.262 56.048 -0.086 0.000 1.202 24 H CB 2.588 32.321 29.762 -0.049 0.000 1.524 24 H HN 0.214 nan 8.280 nan 0.000 0.506 25 V N 0.106 120.013 119.914 -0.013 0.000 2.876 25 V HA 0.569 4.694 4.120 0.007 0.000 0.312 25 V C -0.439 175.676 176.094 0.035 0.000 1.085 25 V CA -1.086 61.212 62.300 -0.003 0.000 0.945 25 V CB 2.483 34.282 31.823 -0.042 0.000 1.017 25 V HN 0.585 nan 8.190 nan 0.000 0.428 26 K N 1.749 122.189 120.400 0.067 0.000 2.259 26 K HA 0.711 5.035 4.320 0.007 0.000 0.252 26 K C 0.315 176.976 176.600 0.101 0.000 0.936 26 K CA -0.279 56.071 56.287 0.104 0.000 0.810 26 K CB 2.145 34.708 32.500 0.104 0.000 1.143 26 K HN 1.183 nan 8.250 nan 0.000 0.427 27 G N 1.161 110.033 108.800 0.120 0.000 2.441 27 G HA2 -0.053 3.911 3.960 0.007 0.000 0.243 27 G HA3 -0.053 3.911 3.960 0.007 0.000 0.243 27 G C 0.362 175.319 174.900 0.096 0.000 1.281 27 G CA -0.261 44.895 45.100 0.093 0.000 0.854 27 G HN 0.842 nan 8.290 nan 0.000 0.560 28 D N -0.024 120.416 120.400 0.066 0.000 2.349 28 D HA 0.132 4.776 4.640 0.007 0.000 0.224 28 D C 1.677 178.013 176.300 0.059 0.000 1.029 28 D CA 0.654 54.690 54.000 0.060 0.000 0.879 28 D CB -0.140 40.687 40.800 0.044 0.000 0.906 28 D HN 0.980 nan 8.370 nan 0.000 0.528 29 G N 0.101 108.939 108.800 0.064 0.000 2.199 29 G HA2 -0.298 3.667 3.960 0.007 0.000 0.254 29 G HA3 -0.298 3.667 3.960 0.007 0.000 0.254 29 G C 0.146 175.074 174.900 0.046 0.000 0.982 29 G CA 0.146 45.283 45.100 0.062 0.000 0.632 29 G HN 0.461 nan 8.290 nan 0.000 0.529 30 K N 0.860 121.283 120.400 0.038 0.000 2.334 30 K HA 0.563 4.888 4.320 0.007 0.000 0.265 30 K C 0.276 176.893 176.600 0.029 0.000 1.039 30 K CA -0.597 55.709 56.287 0.032 0.000 0.920 30 K CB 1.257 33.775 32.500 0.029 0.000 1.160 30 K HN 0.205 nan 8.250 nan 0.000 0.451 31 L N 3.438 124.678 121.223 0.029 0.000 2.360 31 L HA 0.170 4.514 4.340 0.007 0.000 0.276 31 L C 0.672 177.567 176.870 0.043 0.000 1.121 31 L CA 0.126 54.981 54.840 0.025 0.000 0.845 31 L CB 0.435 42.510 42.059 0.026 0.000 1.143 31 L HN 0.710 nan 8.230 nan 0.000 0.452 32 T N -0.790 113.815 114.554 0.085 0.000 2.906 32 T HA 0.582 4.936 4.350 0.007 0.000 0.295 32 T C -0.367 174.440 174.700 0.178 0.000 1.075 32 T CA -0.813 61.353 62.100 0.110 0.000 1.005 32 T CB 1.935 70.863 68.868 0.099 0.000 1.136 32 T HN 0.349 nan 8.240 nan 0.000 0.498 33 S N 0.961 116.696 115.700 0.059 0.000 2.472 33 S HA 0.647 5.121 4.470 0.007 0.000 0.303 33 S C -0.665 173.879 174.600 -0.093 0.000 1.099 33 S CA -0.973 57.244 58.200 0.027 0.000 1.077 33 S CB 0.944 64.144 63.200 0.001 0.000 1.031 33 S HN 0.647 nan 8.310 nan 0.000 0.487 34 K N 1.614 121.950 120.400 -0.106 0.000 2.426 34 K HA 0.530 4.855 4.320 0.007 0.000 0.251 34 K C -1.014 175.540 176.600 -0.077 0.000 0.941 34 K CA -0.856 55.322 56.287 -0.182 0.000 0.808 34 K CB 2.527 34.795 32.500 -0.386 0.000 1.265 34 K HN 0.467 nan 8.250 nan 0.000 0.432 35 K N 3.337 123.696 120.400 -0.069 0.000 2.468 35 K HA 0.539 4.863 4.320 0.007 0.000 0.252 35 K C -1.209 175.372 176.600 -0.032 0.000 0.932 35 K CA -0.673 55.590 56.287 -0.040 0.000 0.794 35 K CB 1.227 33.706 32.500 -0.036 0.000 1.241 35 K HN 0.688 nan 8.250 nan 0.000 0.428 36 I N -1.401 119.160 120.570 -0.015 0.000 3.174 36 I HA 0.536 4.711 4.170 0.007 0.000 0.313 36 I C -0.848 175.275 176.117 0.011 0.000 1.155 36 I CA -0.883 60.414 61.300 -0.005 0.000 0.977 36 I CB 2.365 40.365 38.000 -0.001 0.000 1.248 36 I HN 0.343 nan 8.210 nan 0.000 0.453 37 S N 1.843 117.553 115.700 0.016 0.000 2.541 37 S HA 0.751 5.225 4.470 0.007 0.000 0.283 37 S C -0.296 174.333 174.600 0.048 0.000 1.196 37 S CA -0.578 57.640 58.200 0.030 0.000 1.062 37 S CB 1.605 64.818 63.200 0.021 0.000 1.009 37 S HN 0.656 nan 8.310 nan 0.000 0.502 38 V N -0.136 119.824 119.914 0.077 0.000 3.040 38 V HA 0.978 5.102 4.120 0.007 0.000 0.312 38 V C 0.096 176.262 176.094 0.120 0.000 1.115 38 V CA -1.482 60.880 62.300 0.104 0.000 0.998 38 V CB 1.060 32.969 31.823 0.143 0.000 1.042 38 V HN 0.934 nan 8.190 nan 0.000 0.433 39 A N 1.036 123.930 122.820 0.122 0.000 2.448 39 A HA 0.396 4.720 4.320 0.007 0.000 0.239 39 A C 0.147 177.835 177.584 0.173 0.000 1.080 39 A CA 0.393 52.501 52.037 0.118 0.000 0.779 39 A CB -0.229 18.834 19.000 0.104 0.000 1.026 39 A HN 1.138 nan 8.150 nan 0.000 0.499 40 D N -0.731 119.736 120.400 0.113 0.000 2.399 40 D HA 0.434 5.078 4.640 0.007 0.000 0.241 40 D C -0.619 175.770 176.300 0.148 0.000 1.133 40 D CA 0.859 54.895 54.000 0.060 0.000 0.890 40 D CB 0.215 41.023 40.800 0.013 0.000 1.201 40 D HN 0.445 nan 8.370 nan 0.000 0.432 41 Y N 0.489 120.866 120.300 0.129 0.000 2.562 41 Y HA 0.444 4.998 4.550 0.007 0.000 0.345 41 Y C -0.168 175.827 175.900 0.159 0.000 1.045 41 Y CA -1.131 57.044 58.100 0.125 0.000 1.028 41 Y CB 0.872 39.402 38.460 0.117 0.000 1.297 41 Y HN 0.295 nan 8.280 nan 0.000 0.463 42 N N 0.204 119.065 118.700 0.269 0.000 2.170 42 N HA 0.175 4.920 4.740 0.007 0.000 0.222 42 N C -0.812 174.807 175.510 0.182 0.000 1.218 42 N CA -0.095 53.081 53.050 0.210 0.000 0.889 42 N CB 1.034 39.619 38.487 0.163 0.000 1.083 42 N HN 0.916 nan 8.380 nan 0.000 0.520 43 E N 0.391 120.728 120.200 0.229 0.000 2.331 43 E HA 0.522 4.876 4.350 0.007 0.000 0.275 43 E C -1.520 175.103 176.600 0.039 0.000 0.895 43 E CA -0.708 55.740 56.400 0.081 0.000 0.753 43 E CB 1.955 31.671 29.700 0.026 0.000 1.216 43 E HN 0.067 nan 8.360 nan 0.000 0.434 44 I N 3.095 123.597 120.570 -0.114 0.000 2.545 44 I HA 0.397 4.572 4.170 0.007 0.000 0.292 44 I C -0.780 175.140 176.117 -0.327 0.000 1.040 44 I CA -0.955 60.201 61.300 -0.239 0.000 1.068 44 I CB 2.157 39.966 38.000 -0.318 0.000 1.251 44 I HN 0.392 nan 8.210 nan 0.000 0.424 45 K N 4.777 125.007 120.400 -0.282 0.000 2.450 45 K HA 0.611 4.936 4.320 0.007 0.000 0.257 45 K C -1.330 175.096 176.600 -0.290 0.000 0.953 45 K CA -0.498 55.627 56.287 -0.271 0.000 0.844 45 K CB 2.816 35.216 32.500 -0.167 0.000 1.103 45 K HN 0.299 nan 8.250 nan 0.000 0.429 46 V N 2.854 122.551 119.914 -0.361 0.000 2.588 46 V HA 0.477 4.602 4.120 0.007 0.000 0.304 46 V C -1.484 174.490 176.094 -0.200 0.000 1.042 46 V CA -0.383 61.737 62.300 -0.299 0.000 0.877 46 V CB 1.846 33.400 31.823 -0.449 0.000 0.996 46 V HN 0.762 nan 8.190 nan 0.000 0.425 47 D N 3.104 123.417 120.400 -0.145 0.000 2.581 47 D HA 0.791 5.435 4.640 0.007 0.000 0.232 47 D C -0.010 176.241 176.300 -0.082 0.000 1.143 47 D CA 1.144 55.087 54.000 -0.096 0.000 0.881 47 D CB 2.281 43.037 40.800 -0.073 0.000 1.500 47 D HN 1.266 nan 8.370 nan 0.000 0.458 48 G N -0.192 108.594 108.800 -0.023 0.000 2.757 48 G HA2 -0.143 3.821 3.960 0.007 0.000 0.638 48 G HA3 -0.143 3.821 3.960 0.007 0.000 0.638 48 G C -0.535 174.396 174.900 0.053 0.000 1.344 48 G CA -0.309 44.812 45.100 0.034 0.000 0.855 48 G HN 0.654 nan 8.290 nan 0.000 0.537 49 V N 0.964 120.979 119.914 0.169 0.000 2.223 49 V HA 0.452 4.576 4.120 0.007 0.000 0.249 49 V C 0.832 177.062 176.094 0.227 0.000 1.233 49 V CA 0.313 62.728 62.300 0.191 0.000 1.131 49 V CB -0.717 31.213 31.823 0.179 0.000 1.298 49 V HN 0.541 nan 8.190 nan 0.000 0.498 50 I N 2.103 122.715 120.570 0.070 0.000 2.498 50 I HA 0.434 4.608 4.170 0.007 0.000 0.290 50 I C -0.704 175.475 176.117 0.103 0.000 1.032 50 I CA -0.623 60.666 61.300 -0.018 0.000 1.073 50 I CB 2.472 40.301 38.000 -0.285 0.000 1.251 50 I HN 0.282 nan 8.210 nan 0.000 0.426 51 D N 6.187 126.670 120.400 0.138 0.000 2.365 51 D HA 0.209 4.853 4.640 0.007 0.000 0.237 51 D C -0.923 175.477 176.300 0.167 0.000 1.190 51 D CA 0.217 54.305 54.000 0.147 0.000 0.867 51 D CB 0.871 41.742 40.800 0.117 0.000 1.050 51 D HN 0.160 nan 8.370 nan 0.000 0.491 52 F N 3.287 123.269 119.950 0.054 0.000 2.347 52 F HA 0.284 4.815 4.527 0.007 0.000 0.366 52 F C -0.281 175.525 175.800 0.010 0.000 1.107 52 F CA -0.833 57.214 58.000 0.077 0.000 1.058 52 F CB 0.557 39.664 39.000 0.178 0.000 1.236 52 F HN 0.030 nan 8.300 nan 0.000 0.456 53 N N 5.847 124.578 118.700 0.052 0.000 2.425 53 N HA 0.147 4.892 4.740 0.007 0.000 0.268 53 N C -1.637 173.926 175.510 0.088 0.000 0.991 53 N CA -0.235 52.834 53.050 0.030 0.000 0.931 53 N CB 1.785 40.258 38.487 -0.024 0.000 1.130 53 N HN 0.640 nan 8.380 nan 0.000 0.493 54 Y N 1.016 121.304 120.300 -0.020 0.000 2.446 54 Y HA 0.371 4.925 4.550 0.007 0.000 0.345 54 Y C -0.795 175.112 175.900 0.012 0.000 0.984 54 Y CA -0.614 57.529 58.100 0.072 0.000 1.058 54 Y CB 1.457 40.030 38.460 0.189 0.000 1.220 54 Y HN 0.414 nan 8.280 nan 0.000 0.455 55 E N 3.808 123.475 120.200 -0.888 0.000 2.317 55 E HA 0.188 4.543 4.350 0.007 0.000 0.270 55 E C -1.705 174.316 176.600 -0.965 0.000 0.885 55 E CA -1.201 54.775 56.400 -0.708 0.000 0.760 55 E CB 2.342 31.839 29.700 -0.338 0.000 1.227 55 E HN 0.607 nan 8.360 nan 0.000 0.434 56 Q N 2.278 121.790 119.800 -0.479 0.000 2.314 56 Q HA 0.336 4.681 4.340 0.007 0.000 0.257 56 Q C -1.163 174.687 176.000 -0.249 0.000 0.975 56 Q CA -0.131 55.512 55.803 -0.267 0.000 0.933 56 Q CB 0.725 29.440 28.738 -0.039 0.000 1.195 56 Q HN 0.553 nan 8.270 nan 0.000 0.426 57 S N 2.298 117.840 115.700 -0.264 0.000 2.547 57 S HA 0.238 4.712 4.470 0.007 0.000 0.270 57 S C -0.431 174.032 174.600 -0.229 0.000 1.150 57 S CA -0.848 57.219 58.200 -0.222 0.000 0.850 57 S CB 1.388 64.478 63.200 -0.183 0.000 1.118 57 S HN 0.641 nan 8.310 nan 0.000 0.461 58 D N 1.107 121.390 120.400 -0.196 0.000 2.355 58 D HA 0.088 4.732 4.640 0.007 0.000 0.218 58 D C -0.341 175.887 176.300 -0.119 0.000 1.004 58 D CA 0.536 54.434 54.000 -0.169 0.000 0.880 58 D CB -0.091 40.622 40.800 -0.145 0.000 0.911 58 D HN 0.560 nan 8.370 nan 0.000 0.528 59 D N 1.771 122.105 120.400 -0.110 0.000 2.400 59 D HA 0.080 4.724 4.640 0.007 0.000 0.238 59 D C -2.182 174.075 176.300 -0.072 0.000 1.157 59 D CA -1.101 52.852 54.000 -0.080 0.000 0.889 59 D CB 0.207 40.962 40.800 -0.074 0.000 1.199 59 D HN -0.020 nan 8.370 nan 0.000 0.436 60 P HA -0.017 nan 4.420 nan 0.000 0.262 60 P C -0.361 176.926 177.300 -0.022 0.000 1.182 60 P CA 0.208 63.290 63.100 -0.030 0.000 0.761 60 P CB 0.400 32.090 31.700 -0.016 0.000 0.795 61 S N 1.868 117.563 115.700 -0.008 0.000 2.537 61 S HA 0.283 4.758 4.470 0.007 0.000 0.286 61 S C 0.554 175.194 174.600 0.067 0.000 1.299 61 S CA 0.053 58.274 58.200 0.035 0.000 1.067 61 S CB -0.455 62.788 63.200 0.072 0.000 0.864 61 S HN 0.606 nan 8.310 nan 0.000 0.494 62 T N -0.362 114.233 114.554 0.069 0.000 2.916 62 T HA 0.710 5.065 4.350 0.007 0.000 0.292 62 T C -0.724 174.019 174.700 0.072 0.000 1.055 62 T CA -0.842 61.291 62.100 0.054 0.000 1.009 62 T CB 1.238 70.113 68.868 0.012 0.000 1.118 62 T HN 0.230 nan 8.240 nan 0.000 0.497 63 V N 1.642 121.581 119.914 0.041 0.000 2.444 63 V HA 0.533 4.657 4.120 0.007 0.000 0.294 63 V C -0.139 175.945 176.094 -0.016 0.000 1.022 63 V CA -0.725 61.578 62.300 0.005 0.000 0.850 63 V CB 1.283 33.105 31.823 -0.001 0.000 0.992 63 V HN 1.047 nan 8.190 nan 0.000 0.426 64 E N 3.769 123.948 120.200 -0.035 0.000 2.166 64 E HA 0.661 5.015 4.350 0.007 0.000 0.275 64 E C -1.661 174.923 176.600 -0.027 0.000 0.941 64 E CA -0.482 55.900 56.400 -0.029 0.000 0.784 64 E CB 2.054 31.735 29.700 -0.032 0.000 1.115 64 E HN 0.469 nan 8.360 nan 0.000 0.399 65 V N 3.965 123.880 119.914 0.002 0.000 2.444 65 V HA 0.304 4.428 4.120 0.007 0.000 0.294 65 V C -0.409 175.703 176.094 0.029 0.000 1.022 65 V CA -0.648 61.651 62.300 -0.000 0.000 0.850 65 V CB 1.959 33.764 31.823 -0.030 0.000 0.992 65 V HN 0.745 nan 8.190 nan 0.000 0.426 66 T N 4.771 119.308 114.554 -0.029 0.000 2.756 66 T HA 0.696 5.051 4.350 0.007 0.000 0.290 66 T C -0.528 174.064 174.700 -0.180 0.000 0.985 66 T CA -0.260 61.822 62.100 -0.029 0.000 0.955 66 T CB 1.425 70.297 68.868 0.006 0.000 0.930 66 T HN 0.492 nan 8.240 nan 0.000 0.451 67 V N 2.500 122.238 119.914 -0.294 0.000 3.253 67 V HA 0.340 4.464 4.120 0.007 0.000 0.300 67 V C -1.337 174.579 176.094 -0.297 0.000 1.398 67 V CA -1.188 60.861 62.300 -0.419 0.000 1.067 67 V CB 2.449 33.754 31.823 -0.864 0.000 1.102 67 V HN 0.859 nan 8.190 nan 0.000 0.455 68 D N 1.968 122.259 120.400 -0.181 0.000 2.533 68 D HA 0.051 4.695 4.640 0.007 0.000 0.236 68 D C 1.001 177.223 176.300 -0.131 0.000 1.137 68 D CA 1.095 55.045 54.000 -0.084 0.000 0.867 68 D CB 0.677 41.471 40.800 -0.010 0.000 1.170 68 D HN 0.625 nan 8.370 nan 0.000 0.474 69 Q N 3.122 122.916 119.800 -0.010 0.000 2.112 69 Q HA -0.297 4.047 4.340 0.007 0.000 0.206 69 Q C 1.453 177.493 176.000 0.067 0.000 0.987 69 Q CA 1.547 57.410 55.803 0.099 0.000 0.858 69 Q CB -0.002 28.779 28.738 0.072 0.000 0.905 69 Q HN 0.619 nan 8.270 nan 0.000 0.420 70 N N 0.299 119.005 118.700 0.011 0.000 2.520 70 N HA -0.146 4.599 4.740 0.007 0.000 0.185 70 N C 1.429 176.904 175.510 -0.057 0.000 1.068 70 N CA 0.872 53.917 53.050 -0.009 0.000 0.911 70 N CB -0.261 38.241 38.487 0.025 0.000 0.961 70 N HN 0.402 nan 8.380 nan 0.000 0.446 71 L N -0.499 120.675 121.223 -0.082 0.000 2.585 71 L HA 0.141 4.485 4.340 0.007 0.000 0.226 71 L C 2.034 178.827 176.870 -0.128 0.000 1.113 71 L CA -0.047 54.753 54.840 -0.067 0.000 0.876 71 L CB -0.409 41.617 42.059 -0.055 0.000 1.072 71 L HN 0.102 nan 8.230 nan 0.000 0.468 72 H N 1.325 120.313 119.070 -0.135 0.000 2.353 72 H HA -0.109 4.451 4.556 0.008 0.000 0.298 72 H C -0.403 174.823 175.328 -0.170 0.000 1.103 72 H CA 1.826 57.790 56.048 -0.141 0.000 1.293 72 H CB -1.270 28.412 29.762 -0.135 0.000 1.372 72 H HN 0.282 nan 8.280 nan 0.000 0.501 73 P HA -0.150 nan 4.420 nan 0.000 0.223 73 P C 0.583 177.729 177.300 -0.257 0.000 1.144 73 P CA 1.349 64.260 63.100 -0.316 0.000 0.783 73 P CB -0.372 31.004 31.700 -0.539 0.000 0.771 74 Y N -1.651 118.711 120.300 0.104 0.000 2.457 74 Y HA 0.145 4.699 4.550 0.007 0.000 0.263 74 Y C 1.156 177.226 175.900 0.283 0.000 1.164 74 Y CA -0.987 57.208 58.100 0.157 0.000 1.274 74 Y CB -0.697 37.817 38.460 0.090 0.000 1.097 74 Y HN -0.313 nan 8.280 nan 0.000 0.523 75 V N 2.354 122.440 119.914 0.287 0.000 2.439 75 V HA 0.046 4.171 4.120 0.007 0.000 0.271 75 V C -0.101 176.067 176.094 0.122 0.000 1.040 75 V CA -0.366 62.031 62.300 0.162 0.000 1.002 75 V CB 0.464 32.292 31.823 0.008 0.000 1.000 75 V HN 0.243 nan 8.190 nan 0.000 0.477 76 N N 5.623 124.389 118.700 0.110 0.000 2.501 76 N HA 0.436 5.180 4.740 0.007 0.000 0.245 76 N C -0.861 174.678 175.510 0.048 0.000 0.974 76 N CA -0.353 52.746 53.050 0.081 0.000 0.941 76 N CB 0.759 39.300 38.487 0.090 0.000 1.122 76 N HN 0.589 nan 8.380 nan 0.000 0.507 77 I N 2.242 122.836 120.570 0.040 0.000 2.312 77 I HA 0.313 4.488 4.170 0.007 0.000 0.290 77 I C 0.039 176.168 176.117 0.020 0.000 1.008 77 I CA -0.420 60.895 61.300 0.024 0.000 1.226 77 I CB 1.051 39.065 38.000 0.022 0.000 1.371 77 I HN 0.334 nan 8.210 nan 0.000 0.468 78 E N 4.971 125.177 120.200 0.009 0.000 2.293 78 E HA 0.564 4.918 4.350 0.007 0.000 0.270 78 E C -1.384 175.217 176.600 0.002 0.000 0.879 78 E CA -0.795 55.612 56.400 0.012 0.000 0.756 78 E CB 3.287 32.995 29.700 0.013 0.000 1.208 78 E HN 0.220 nan 8.360 nan 0.000 0.428 79 V N 3.319 123.248 119.914 0.026 0.000 2.378 79 V HA 0.357 4.481 4.120 0.007 0.000 0.288 79 V C -0.547 175.576 176.094 0.049 0.000 1.016 79 V CA -0.629 61.698 62.300 0.046 0.000 0.840 79 V CB 1.209 33.097 31.823 0.108 0.000 0.994 79 V HN 0.541 nan 8.190 nan 0.000 0.431 80 K N 3.256 123.680 120.400 0.040 0.000 2.426 80 K HA 0.402 4.727 4.320 0.007 0.000 0.254 80 K C -0.728 175.896 176.600 0.039 0.000 0.936 80 K CA -0.814 55.493 56.287 0.035 0.000 0.801 80 K CB 1.736 34.248 32.500 0.020 0.000 1.139 80 K HN 0.669 nan 8.250 nan 0.000 0.424 81 D N 3.258 123.683 120.400 0.041 0.000 2.692 81 D HA -0.219 4.425 4.640 0.007 0.000 0.233 81 D C -0.322 176.012 176.300 0.058 0.000 1.172 81 D CA 0.936 54.961 54.000 0.041 0.000 0.636 81 D CB -0.589 40.226 40.800 0.025 0.000 1.028 81 D HN 0.800 nan 8.370 nan 0.000 0.419 82 R N -3.671 116.881 120.500 0.087 0.000 3.953 82 R HA -0.218 4.127 4.340 0.007 0.000 0.340 82 R C -0.204 176.194 176.300 0.163 0.000 1.195 82 R CA 0.891 57.074 56.100 0.137 0.000 0.929 82 R CB -2.003 28.367 30.300 0.117 0.000 1.402 82 R HN 0.226 nan 8.270 nan 0.000 0.540 83 V N 1.803 121.776 119.914 0.099 0.000 2.398 83 V HA 0.321 4.445 4.120 0.007 0.000 0.286 83 V C 0.162 176.252 176.094 -0.005 0.000 1.026 83 V CA -0.833 61.498 62.300 0.052 0.000 0.868 83 V CB 1.594 33.420 31.823 0.004 0.000 0.982 83 V HN 0.111 nan 8.190 nan 0.000 0.443 84 L N 6.250 127.401 121.223 -0.120 0.000 2.281 84 L HA 0.651 4.996 4.340 0.007 0.000 0.285 84 L C 0.446 177.238 176.870 -0.129 0.000 1.074 84 L CA 0.680 55.379 54.840 -0.235 0.000 0.817 84 L CB 1.217 42.878 42.059 -0.663 0.000 1.168 84 L HN 0.895 nan 8.230 nan 0.000 0.434 85 T N 3.509 118.020 114.554 -0.072 0.000 2.841 85 T HA 0.721 5.076 4.350 0.007 0.000 0.283 85 T C -0.306 174.385 174.700 -0.016 0.000 1.000 85 T CA -0.556 61.516 62.100 -0.047 0.000 0.977 85 T CB 1.126 69.967 68.868 -0.045 0.000 0.979 85 T HN 0.439 nan 8.240 nan 0.000 0.446 86 I N 2.197 122.767 120.570 -0.001 0.000 2.439 86 I HA 0.728 4.902 4.170 0.007 0.000 0.285 86 I C -0.016 176.045 176.117 -0.093 0.000 1.021 86 I CA -0.866 60.428 61.300 -0.010 0.000 1.091 86 I CB 1.461 39.476 38.000 0.025 0.000 1.242 86 I HN 1.044 nan 8.210 nan 0.000 0.439 87 A N 5.046 127.823 122.820 -0.071 0.000 2.588 87 A HA 0.801 5.126 4.320 0.007 0.000 0.290 87 A C -1.481 176.080 177.584 -0.039 0.000 1.136 87 A CA -0.499 51.469 52.037 -0.115 0.000 0.681 87 A CB 1.030 20.008 19.000 -0.036 0.000 1.282 87 A HN 0.376 nan 8.150 nan 0.000 0.421 88 F N 1.123 121.149 119.950 0.128 0.000 2.399 88 F HA 0.587 5.118 4.527 0.007 0.000 0.342 88 F C 0.782 176.633 175.800 0.085 0.000 1.106 88 F CA 0.404 58.483 58.000 0.133 0.000 1.196 88 F CB 1.164 40.242 39.000 0.130 0.000 1.163 88 F HN 0.499 nan 8.300 nan 0.000 0.547 89 K N 0.924 121.522 120.400 0.328 0.000 2.553 89 K HA 0.492 4.816 4.320 0.007 0.000 0.250 89 K C -0.028 176.655 176.600 0.138 0.000 0.953 89 K CA -0.152 56.242 56.287 0.178 0.000 0.800 89 K CB 1.641 34.228 32.500 0.145 0.000 1.243 89 K HN 0.781 nan 8.250 nan 0.000 0.435 90 G N 1.753 110.568 108.800 0.025 0.000 2.165 90 G HA2 0.045 4.009 3.960 0.007 0.000 0.226 90 G HA3 0.045 4.009 3.960 0.007 0.000 0.226 90 G C -0.399 174.340 174.900 -0.268 0.000 1.035 90 G CA 0.000 45.075 45.100 -0.042 0.000 0.744 90 G HN 1.091 nan 8.290 nan 0.000 0.501 91 A N -2.432 120.188 122.820 -0.332 0.000 2.594 91 A HA 0.886 5.211 4.320 0.007 0.000 0.301 91 A C -0.293 177.070 177.584 -0.368 0.000 1.022 91 A CA 0.595 52.343 52.037 -0.483 0.000 0.738 91 A CB -0.108 18.322 19.000 -0.949 0.000 1.263 91 A HN 1.976 nan 8.150 nan 0.000 0.409 92 K N 0.832 120.991 120.400 -0.402 0.000 2.312 92 K HA 0.602 4.926 4.320 0.007 0.000 0.287 92 K C -0.294 176.190 176.600 -0.193 0.000 1.062 92 K CA -0.010 56.102 56.287 -0.292 0.000 0.934 92 K CB 0.721 32.935 32.500 -0.477 0.000 1.027 92 K HN 1.544 nan 8.250 nan 0.000 0.478 93 V N 4.106 123.929 119.914 -0.151 0.000 2.368 93 V HA 0.084 4.209 4.120 0.007 0.000 0.266 93 V C 0.200 176.324 176.094 0.050 0.000 1.045 93 V CA -0.515 61.688 62.300 -0.161 0.000 0.899 93 V CB 1.024 32.512 31.823 -0.559 0.000 1.006 93 V HN 0.950 nan 8.190 nan 0.000 0.470 94 D N 1.979 122.437 120.400 0.097 0.000 2.162 94 D HA 0.021 4.665 4.640 0.007 0.000 0.203 94 D C 0.570 176.962 176.300 0.154 0.000 0.967 94 D CA 1.349 55.426 54.000 0.128 0.000 0.840 94 D CB 0.216 41.077 40.800 0.103 0.000 0.972 94 D HN 0.691 nan 8.370 nan 0.000 0.482 95 H N -1.285 117.799 119.070 0.023 0.000 3.038 95 H HA 0.403 4.963 4.556 0.007 0.000 0.362 95 H C -1.624 173.755 175.328 0.086 0.000 1.167 95 H CA -1.112 54.916 56.048 -0.034 0.000 1.197 95 H CB 0.893 30.636 29.762 -0.031 0.000 1.840 95 H HN -0.148 nan 8.280 nan 0.000 0.540 96 F N 0.233 119.875 119.950 -0.514 0.000 2.645 96 F HA 0.493 5.025 4.527 0.008 0.000 0.310 96 F C 0.404 175.914 175.800 -0.483 0.000 1.102 96 F CA -0.758 57.027 58.000 -0.358 0.000 0.952 96 F CB 0.948 39.933 39.000 -0.025 0.000 1.326 96 F HN 0.383 nan 8.300 nan 0.000 0.456 97 T N -0.577 113.958 114.554 -0.033 0.000 2.732 97 T HA 0.088 4.442 4.350 0.007 0.000 0.261 97 T C 0.126 174.912 174.700 0.144 0.000 1.040 97 T CA 1.394 63.494 62.100 0.000 0.000 1.145 97 T CB -0.197 68.704 68.868 0.055 0.000 0.866 97 T HN 0.556 nan 8.240 nan 0.000 0.427 98 K N -0.566 120.020 120.400 0.310 0.000 2.575 98 K HA 0.529 4.853 4.320 0.007 0.000 0.279 98 K C -2.468 174.331 176.600 0.331 0.000 0.969 98 K CA -0.742 55.750 56.287 0.341 0.000 0.868 98 K CB 1.774 34.378 32.500 0.174 0.000 1.457 98 K HN -0.012 nan 8.250 nan 0.000 0.426 99 F N 4.224 124.242 119.950 0.113 0.000 2.716 99 F HA 0.545 5.077 4.527 0.007 0.000 0.354 99 F C -1.569 174.199 175.800 -0.053 0.000 1.168 99 F CA -0.940 56.982 58.000 -0.129 0.000 1.045 99 F CB 0.647 39.392 39.000 -0.426 0.000 1.311 99 F HN 0.333 nan 8.300 nan 0.000 0.477 100 I N 6.423 127.157 120.570 0.272 0.000 2.389 100 I HA 0.461 4.635 4.170 0.007 0.000 0.288 100 I C -0.771 175.411 176.117 0.109 0.000 0.999 100 I CA -1.063 60.331 61.300 0.157 0.000 1.129 100 I CB 1.771 39.817 38.000 0.076 0.000 1.288 100 I HN 0.124 nan 8.210 nan 0.000 0.444 101 V N 6.398 126.313 119.914 0.002 0.000 2.547 101 V HA 0.451 4.575 4.120 0.007 0.000 0.299 101 V C -0.090 175.864 176.094 -0.234 0.000 1.040 101 V CA -0.688 61.498 62.300 -0.189 0.000 0.913 101 V CB 1.970 33.456 31.823 -0.561 0.000 0.992 101 V HN 0.636 nan 8.190 nan 0.000 0.449 102 K N 2.294 122.580 120.400 -0.190 0.000 2.578 102 K HA 0.644 4.968 4.320 0.007 0.000 0.250 102 K C -1.121 175.416 176.600 -0.106 0.000 0.955 102 K CA -0.183 56.024 56.287 -0.133 0.000 0.825 102 K CB 1.928 34.384 32.500 -0.074 0.000 1.151 102 K HN 0.840 nan 8.250 nan 0.000 0.432 103 T N 1.894 116.409 114.554 -0.065 0.000 2.843 103 T HA 0.482 4.836 4.350 0.007 0.000 0.302 103 T C -1.984 172.762 174.700 0.076 0.000 1.232 103 T CA -0.748 61.386 62.100 0.056 0.000 1.009 103 T CB 1.146 70.090 68.868 0.127 0.000 1.254 103 T HN 0.838 nan 8.240 nan 0.000 0.504 104 N N 0.571 119.337 118.700 0.110 0.000 2.494 104 N HA 0.699 5.443 4.740 0.007 0.000 0.270 104 N C -1.417 174.033 175.510 -0.099 0.000 1.285 104 N CA -0.556 52.422 53.050 -0.119 0.000 0.812 104 N CB 2.004 40.376 38.487 -0.192 0.000 1.557 104 N HN 0.888 nan 8.380 nan 0.000 0.487 105 S N -0.568 114.998 115.700 -0.224 0.000 2.643 105 S HA 0.396 4.870 4.470 0.007 0.000 0.270 105 S C 0.178 174.639 174.600 -0.233 0.000 1.166 105 S CA -0.791 57.209 58.200 -0.333 0.000 0.815 105 S CB 1.993 64.710 63.200 -0.805 0.000 1.139 105 S HN 0.562 nan 8.310 nan 0.000 0.472 106 K N -0.655 119.570 120.400 -0.290 0.000 2.217 106 K HA 0.115 4.439 4.320 0.007 0.000 0.202 106 K C -0.576 175.583 176.600 -0.735 0.000 1.051 106 K CA 0.972 56.921 56.287 -0.563 0.000 0.952 106 K CB 0.014 32.126 32.500 -0.646 0.000 0.736 106 K HN 0.618 nan 8.250 nan 0.000 0.453 107 W N 0.049 121.364 121.300 0.025 0.000 3.107 107 W HA 0.409 5.073 4.660 0.007 0.000 0.331 107 W C -1.349 175.219 176.519 0.082 0.000 1.204 107 W CA -0.994 56.386 57.345 0.058 0.000 1.184 107 W CB 1.088 30.560 29.460 0.020 0.000 1.421 107 W HN -0.268 nan 8.180 nan 0.000 0.544 108 L N 2.742 124.159 121.223 0.323 0.000 2.417 108 L HA 0.595 4.939 4.340 0.007 0.000 0.259 108 L C 0.499 177.435 176.870 0.110 0.000 1.023 108 L CA -0.054 54.862 54.840 0.126 0.000 0.901 108 L CB 0.896 42.922 42.059 -0.054 0.000 1.227 108 L HN 0.690 nan 8.230 nan 0.000 0.454 109 A N 3.674 126.546 122.820 0.086 0.000 1.970 109 A HA 0.725 5.049 4.320 0.007 0.000 0.216 109 A C 0.915 178.498 177.584 -0.002 0.000 1.170 109 A CA 0.964 53.021 52.037 0.033 0.000 0.645 109 A CB -0.053 18.950 19.000 0.006 0.000 0.816 109 A HN 0.845 nan 8.150 nan 0.000 0.447 110 A N -1.641 121.165 122.820 -0.024 0.000 2.547 110 A HA 0.715 5.040 4.320 0.007 0.000 0.297 110 A C -0.670 176.827 177.584 -0.144 0.000 1.056 110 A CA 0.147 52.140 52.037 -0.072 0.000 0.688 110 A CB 0.851 19.812 19.000 -0.065 0.000 1.282 110 A HN 1.527 nan 8.150 nan 0.000 0.400 111 A N 1.501 124.189 122.820 -0.221 0.000 2.422 111 A HA 0.821 5.145 4.320 0.007 0.000 0.302 111 A C -0.900 176.461 177.584 -0.372 0.000 1.041 111 A CA -0.586 51.202 52.037 -0.416 0.000 0.708 111 A CB 1.349 19.885 19.000 -0.774 0.000 1.257 111 A HN 0.640 nan 8.150 nan 0.000 0.414 112 K N 0.839 121.008 120.400 -0.385 0.000 2.358 112 K HA 0.631 4.955 4.320 0.007 0.000 0.260 112 K C -1.317 175.070 176.600 -0.355 0.000 0.956 112 K CA -0.267 55.844 56.287 -0.292 0.000 0.834 112 K CB 2.128 34.508 32.500 -0.200 0.000 1.102 112 K HN 0.406 nan 8.250 nan 0.000 0.431 113 V N 1.850 121.589 119.914 -0.292 0.000 2.443 113 V HA 0.579 4.703 4.120 0.007 0.000 0.293 113 V C -0.521 175.483 176.094 -0.151 0.000 1.021 113 V CA -0.634 61.506 62.300 -0.267 0.000 0.848 113 V CB 1.464 33.126 31.823 -0.269 0.000 0.998 113 V HN 0.768 nan 8.190 nan 0.000 0.424 114 S N 2.755 118.381 115.700 -0.124 0.000 2.794 114 S HA 0.939 5.414 4.470 0.007 0.000 0.299 114 S C 0.335 174.906 174.600 -0.048 0.000 1.179 114 S CA 0.678 58.833 58.200 -0.075 0.000 0.838 114 S CB 1.579 64.735 63.200 -0.072 0.000 1.206 114 S HN 2.092 nan 8.310 nan 0.000 0.523 115 G N 2.319 111.104 108.800 -0.025 0.000 2.528 115 G HA2 -0.228 3.737 3.960 0.007 0.000 0.262 115 G HA3 -0.228 3.737 3.960 0.007 0.000 0.262 115 G C -0.141 174.763 174.900 0.007 0.000 1.200 115 G CA 0.342 45.440 45.100 -0.002 0.000 0.951 115 G HN 0.714 nan 8.290 nan 0.000 0.566 116 N N 1.886 120.601 118.700 0.024 0.000 2.458 116 N HA 0.522 5.266 4.740 0.007 0.000 0.274 116 N C 0.695 176.231 175.510 0.043 0.000 1.242 116 N CA 0.723 53.793 53.050 0.033 0.000 0.904 116 N CB 0.213 38.725 38.487 0.041 0.000 1.206 116 N HN 0.973 nan 8.380 nan 0.000 0.510 117 A N 0.896 123.732 122.820 0.027 0.000 2.386 117 A HA 0.254 4.578 4.320 0.007 0.000 0.248 117 A C 0.363 177.994 177.584 0.077 0.000 1.082 117 A CA -0.222 51.841 52.037 0.043 0.000 0.789 117 A CB 0.300 19.300 19.000 -0.001 0.000 1.025 117 A HN 0.352 nan 8.150 nan 0.000 0.490 118 N N 1.022 119.794 118.700 0.119 0.000 2.564 118 N HA 0.426 5.170 4.740 0.007 0.000 0.248 118 N C -1.277 174.354 175.510 0.201 0.000 0.986 118 N CA -0.383 52.747 53.050 0.133 0.000 0.921 118 N CB 0.200 38.750 38.487 0.105 0.000 1.136 118 N HN 0.476 nan 8.380 nan 0.000 0.509 122 N N 1.525 120.211 118.700 -0.022 0.000 2.236 122 N HA 0.114 4.858 4.740 0.007 0.000 0.196 122 N C 0.552 176.044 175.510 -0.029 0.000 1.114 122 N CA 0.484 53.517 53.050 -0.028 0.000 0.859 122 N CB 1.195 39.657 38.487 -0.041 0.000 0.982 122 N HN 0.832 nan 8.380 nan 0.000 0.493 123 S N -0.164 115.520 115.700 -0.028 0.000 2.677 123 S HA 0.689 5.163 4.470 0.007 0.000 0.304 123 S C -2.972 171.630 174.600 0.004 0.000 1.108 123 S CA -1.506 56.675 58.200 -0.032 0.000 0.944 123 S CB 2.217 65.371 63.200 -0.078 0.000 1.127 123 S HN -0.234 nan 8.310 nan 0.000 0.511 124 P HA 0.249 nan 4.420 nan 0.000 0.267 124 P C -1.135 176.184 177.300 0.031 0.000 1.201 124 P CA -0.212 62.897 63.100 0.014 0.000 0.775 124 P CB 0.202 31.903 31.700 0.001 0.000 0.854 125 L N 2.777 124.032 121.223 0.052 0.000 2.376 125 L HA 0.507 4.851 4.340 0.007 0.000 0.275 125 L C -0.663 176.257 176.870 0.083 0.000 0.987 125 L CA 0.221 55.117 54.840 0.094 0.000 0.828 125 L CB 1.524 43.664 42.059 0.135 0.000 1.249 125 L HN 0.268 nan 8.230 nan 0.000 0.409 126 T N 3.197 117.813 114.554 0.104 0.000 2.908 126 T HA 0.987 5.341 4.350 0.007 0.000 0.290 126 T C -0.170 174.680 174.700 0.249 0.000 1.034 126 T CA -0.179 61.999 62.100 0.129 0.000 1.010 126 T CB 1.783 70.712 68.868 0.100 0.000 1.068 126 T HN 1.026 nan 8.240 nan 0.000 0.481 127 G N 1.165 110.099 108.800 0.224 0.000 2.345 127 G HA2 0.242 4.207 3.960 0.007 0.000 0.285 127 G HA3 0.242 4.207 3.960 0.007 0.000 0.285 127 G C -0.102 174.848 174.900 0.083 0.000 1.297 127 G CA 0.005 45.250 45.100 0.242 0.000 0.875 127 G HN 0.595 nan 8.290 nan 0.000 0.506 128 D N -0.287 120.109 120.400 -0.006 0.000 2.107 128 D HA 0.134 4.778 4.640 0.007 0.000 0.204 128 D C 0.573 176.865 176.300 -0.013 0.000 0.978 128 D CA 1.604 55.581 54.000 -0.037 0.000 0.852 128 D CB 0.268 41.004 40.800 -0.105 0.000 1.008 128 D HN 0.461 nan 8.370 nan 0.000 0.458 129 E N -1.081 119.110 120.200 -0.015 0.000 2.308 129 E HA 0.426 4.781 4.350 0.007 0.000 0.275 129 E C -1.313 175.294 176.600 0.011 0.000 0.890 129 E CA -0.601 55.797 56.400 -0.003 0.000 0.754 129 E CB 2.347 32.035 29.700 -0.020 0.000 1.207 129 E HN -0.084 nan 8.360 nan 0.000 0.426 130 T N 1.457 116.024 114.554 0.021 0.000 2.840 130 T HA 0.348 4.703 4.350 0.007 0.000 0.287 130 T C -0.757 173.947 174.700 0.007 0.000 0.991 130 T CA -0.515 61.599 62.100 0.024 0.000 0.964 130 T CB 1.241 70.140 68.868 0.052 0.000 0.954 130 T HN 0.106 nan 8.240 nan 0.000 0.438 131 V N 5.433 125.339 119.914 -0.013 0.000 2.357 131 V HA 0.537 4.661 4.120 0.007 0.000 0.284 131 V C -0.262 175.801 176.094 -0.051 0.000 1.018 131 V CA -0.745 61.538 62.300 -0.027 0.000 0.841 131 V CB 1.093 32.895 31.823 -0.035 0.000 0.991 131 V HN 0.776 nan 8.190 nan 0.000 0.437 132 I N 4.751 125.292 120.570 -0.048 0.000 2.433 132 I HA 0.546 4.721 4.170 0.007 0.000 0.292 132 I C -0.295 175.773 176.117 -0.082 0.000 1.001 132 I CA -0.759 60.491 61.300 -0.083 0.000 1.119 132 I CB 2.012 39.985 38.000 -0.046 0.000 1.289 132 I HN 0.466 nan 8.210 nan 0.000 0.438 133 K N 4.978 125.308 120.400 -0.117 0.000 2.413 133 K HA 0.780 5.104 4.320 0.007 0.000 0.257 133 K C -0.993 175.539 176.600 -0.114 0.000 0.946 133 K CA -0.476 55.752 56.287 -0.097 0.000 0.823 133 K CB 2.498 34.941 32.500 -0.094 0.000 1.109 133 K HN 0.724 nan 8.250 nan 0.000 0.427 134 A N 3.104 125.877 122.820 -0.080 0.000 2.343 134 A HA 0.597 4.921 4.320 0.007 0.000 0.316 134 A C -0.823 176.730 177.584 -0.052 0.000 1.104 134 A CA -0.651 51.343 52.037 -0.071 0.000 0.768 134 A CB 0.687 19.661 19.000 -0.043 0.000 1.213 134 A HN 0.877 nan 8.150 nan 0.000 0.456 135 N N 1.218 119.887 118.700 -0.051 0.000 3.439 135 N HA 0.797 5.542 4.740 0.007 0.000 0.343 135 N C 0.611 176.105 175.510 -0.026 0.000 1.597 135 N CA 0.449 53.477 53.050 -0.036 0.000 0.733 135 N CB 0.306 38.770 38.487 -0.038 0.000 1.973 135 N HN 2.003 nan 8.380 nan 0.000 0.646 136 A N 0.134 122.942 122.820 -0.020 0.000 5.308 136 A HA -0.294 4.031 4.320 0.007 0.000 0.321 136 A C -0.045 177.536 177.584 -0.005 0.000 1.849 136 A CA 1.447 53.478 52.037 -0.011 0.000 0.713 136 A CB -2.053 16.940 19.000 -0.011 0.000 1.360 136 A HN 0.854 nan 8.150 nan 0.000 0.384 137 N N 0.355 119.055 118.700 0.001 0.000 2.541 137 N HA 0.347 5.091 4.740 0.007 0.000 0.297 137 N C -0.703 174.815 175.510 0.013 0.000 1.503 137 N CA 0.467 53.522 53.050 0.008 0.000 0.919 137 N CB 0.782 39.276 38.487 0.012 0.000 1.305 137 N HN 0.532 nan 8.380 nan 0.000 0.501 138 S N 0.824 116.528 115.700 0.006 0.000 2.614 138 S HA 0.380 4.855 4.470 0.007 0.000 0.265 138 S C -0.105 174.511 174.600 0.026 0.000 1.303 138 S CA -0.320 57.888 58.200 0.013 0.000 1.000 138 S CB 1.394 64.589 63.200 -0.008 0.000 0.935 138 S HN 0.273 nan 8.310 nan 0.000 0.551 139 L N 2.204 123.456 121.223 0.048 0.000 2.362 139 L HA 0.691 5.035 4.340 0.007 0.000 0.275 139 L C -1.246 175.682 176.870 0.098 0.000 0.998 139 L CA -0.470 54.406 54.840 0.060 0.000 0.820 139 L CB 1.634 43.728 42.059 0.059 0.000 1.270 139 L HN 0.433 nan 8.230 nan 0.000 0.415 140 V N 4.663 124.637 119.914 0.100 0.000 2.495 140 V HA 0.554 4.678 4.120 0.007 0.000 0.298 140 V C -0.672 175.485 176.094 0.104 0.000 1.031 140 V CA -0.530 61.865 62.300 0.160 0.000 0.871 140 V CB 1.728 33.654 31.823 0.171 0.000 0.988 140 V HN 0.787 nan 8.190 nan 0.000 0.432 141 Q N 5.288 125.137 119.800 0.081 0.000 2.347 141 Q HA 0.545 4.889 4.340 0.007 0.000 0.265 141 Q C -1.363 174.653 176.000 0.027 0.000 1.024 141 Q CA -0.448 55.382 55.803 0.044 0.000 0.731 141 Q CB 2.332 31.086 28.738 0.026 0.000 1.245 141 Q HN 0.628 nan 8.270 nan 0.000 0.472 142 L N 2.937 124.190 121.223 0.051 0.000 2.270 142 L HA 0.333 4.677 4.340 0.007 0.000 0.286 142 L C 0.890 177.791 176.870 0.051 0.000 1.059 142 L CA -0.263 54.609 54.840 0.052 0.000 0.839 142 L CB 0.484 42.588 42.059 0.075 0.000 1.221 142 L HN 0.496 nan 8.230 nan 0.000 0.431 143 K N 0.834 121.257 120.400 0.038 0.000 2.262 143 K HA 0.104 4.428 4.320 0.007 0.000 0.200 143 K C 0.376 177.009 176.600 0.054 0.000 1.049 143 K CA 0.471 56.782 56.287 0.039 0.000 0.979 143 K CB 0.487 33.000 32.500 0.021 0.000 0.773 143 K HN 0.510 nan 8.250 nan 0.000 0.474 144 E N 0.416 120.648 120.200 0.053 0.000 2.316 144 E HA 0.188 4.542 4.350 0.007 0.000 0.258 144 E C -0.574 176.062 176.600 0.061 0.000 0.952 144 E CA -0.540 55.898 56.400 0.063 0.000 0.818 144 E CB 1.003 30.727 29.700 0.040 0.000 1.260 144 E HN -0.151 nan 8.360 nan 0.000 0.416 145 T N 0.774 115.358 114.554 0.051 0.000 2.871 145 T HA 0.126 4.481 4.350 0.007 0.000 0.296 145 T C 0.204 174.865 174.700 -0.066 0.000 0.998 145 T CA -0.065 61.989 62.100 -0.075 0.000 1.162 145 T CB 0.008 68.795 68.868 -0.136 0.000 0.947 145 T HN 0.083 nan 8.240 nan 0.000 0.536 146 V N 5.101 124.966 119.914 -0.083 0.000 2.318 146 V HA 0.253 4.377 4.120 0.007 0.000 0.271 146 V C 0.547 176.609 176.094 -0.052 0.000 1.030 146 V CA -0.556 61.730 62.300 -0.025 0.000 0.844 146 V CB 1.042 32.875 31.823 0.017 0.000 1.015 146 V HN 0.966 nan 8.190 nan 0.000 0.460 147 T N 5.470 120.011 114.554 -0.022 0.000 2.929 147 T HA 0.564 4.918 4.350 0.007 0.000 0.331 147 T C -0.221 174.495 174.700 0.026 0.000 1.120 147 T CA -0.318 61.773 62.100 -0.015 0.000 0.973 147 T CB 0.791 69.650 68.868 -0.013 0.000 1.036 147 T HN 0.642 nan 8.240 nan 0.000 0.502 148 V N 0.339 120.267 119.914 0.024 0.000 3.130 148 V HA 0.937 5.061 4.120 0.007 0.000 0.310 148 V C 1.078 177.187 176.094 0.024 0.000 1.158 148 V CA -0.695 61.628 62.300 0.037 0.000 1.029 148 V CB 1.444 33.294 31.823 0.046 0.000 1.057 148 V HN 0.588 nan 8.190 nan 0.000 0.436 149 G N 0.387 109.199 108.800 0.019 0.000 2.433 149 G HA2 -0.007 3.957 3.960 0.007 0.000 0.216 149 G HA3 -0.007 3.957 3.960 0.007 0.000 0.216 149 G C 0.567 175.474 174.900 0.011 0.000 1.186 149 G CA 0.915 46.021 45.100 0.009 0.000 0.779 149 G HN 0.778 nan 8.290 nan 0.000 0.543 150 K N -0.322 120.085 120.400 0.012 0.000 2.443 150 K HA 0.500 4.824 4.320 0.007 0.000 0.252 150 K C -1.986 174.627 176.600 0.022 0.000 0.933 150 K CA -0.829 55.467 56.287 0.015 0.000 0.792 150 K CB 2.103 34.606 32.500 0.006 0.000 1.185 150 K HN 0.076 nan 8.250 nan 0.000 0.425 151 L N 3.834 125.075 121.223 0.030 0.000 2.305 151 L HA 0.390 4.735 4.340 0.007 0.000 0.284 151 L C -1.212 175.677 176.870 0.031 0.000 1.013 151 L CA -0.148 54.712 54.840 0.033 0.000 0.819 151 L CB 1.316 43.400 42.059 0.041 0.000 1.227 151 L HN 0.533 nan 8.230 nan 0.000 0.417 152 D N 5.423 125.834 120.400 0.018 0.000 2.440 152 D HA 0.386 5.031 4.640 0.007 0.000 0.239 152 D C -1.382 174.919 176.300 0.002 0.000 1.084 152 D CA -0.100 53.907 54.000 0.012 0.000 0.843 152 D CB 0.764 41.566 40.800 0.002 0.000 1.097 152 D HN 0.487 nan 8.370 nan 0.000 0.531 153 L N 3.868 125.092 121.223 0.001 0.000 2.305 153 L HA 0.473 4.817 4.340 0.007 0.000 0.284 153 L C 0.082 176.939 176.870 -0.022 0.000 1.013 153 L CA -0.823 54.009 54.840 -0.013 0.000 0.819 153 L CB 1.584 43.633 42.059 -0.016 0.000 1.227 153 L HN 0.315 nan 8.230 nan 0.000 0.417 154 N N 2.852 121.534 118.700 -0.029 0.000 2.399 154 N HA 0.485 5.230 4.740 0.007 0.000 0.280 154 N C -1.204 174.284 175.510 -0.036 0.000 1.008 154 N CA -0.240 52.791 53.050 -0.032 0.000 0.894 154 N CB 2.767 41.234 38.487 -0.033 0.000 1.273 154 N HN 0.391 nan 8.380 nan 0.000 0.486 155 V N 1.034 120.928 119.914 -0.034 0.000 2.628 155 V HA 0.898 5.023 4.120 0.007 0.000 0.306 155 V C 0.062 176.139 176.094 -0.029 0.000 1.045 155 V CA -0.451 61.830 62.300 -0.031 0.000 0.905 155 V CB 1.249 33.056 31.823 -0.028 0.000 0.997 155 V HN 0.735 nan 8.190 nan 0.000 0.436 156 S N 2.766 118.450 115.700 -0.027 0.000 2.819 156 S HA 0.980 5.454 4.470 0.007 0.000 0.299 156 S C 0.604 175.193 174.600 -0.019 0.000 1.192 156 S CA 0.318 58.505 58.200 -0.023 0.000 0.847 156 S CB 0.913 64.099 63.200 -0.023 0.000 1.224 156 S HN 2.788 nan 8.310 nan 0.000 0.537 157 G N 1.261 110.051 108.800 -0.016 0.000 2.596 157 G HA2 -0.221 3.744 3.960 0.007 0.000 0.295 157 G HA3 -0.221 3.744 3.960 0.007 0.000 0.295 157 G C 0.343 175.238 174.900 -0.009 0.000 1.240 157 G CA 0.267 45.360 45.100 -0.012 0.000 0.985 157 G HN 1.699 nan 8.290 nan 0.000 0.555 158 S N 1.266 116.963 115.700 -0.005 0.000 2.526 158 S HA 0.651 5.125 4.470 0.007 0.000 0.245 158 S C 0.715 175.315 174.600 0.001 0.000 1.103 158 S CA 0.687 58.886 58.200 -0.001 0.000 1.095 158 S CB 0.197 63.398 63.200 0.002 0.000 0.826 158 S HN 1.344 nan 8.310 nan 0.000 0.468 159 A N 1.709 124.526 122.820 -0.004 0.000 2.351 159 A HA 0.668 4.992 4.320 0.007 0.000 0.257 159 A C 0.288 177.874 177.584 0.003 0.000 1.087 159 A CA -0.295 51.741 52.037 -0.001 0.000 0.798 159 A CB 0.359 19.352 19.000 -0.012 0.000 1.033 159 A HN 0.537 nan 8.150 nan 0.000 0.488 163 V N 4.470 124.416 119.914 0.053 0.000 2.378 163 V HA 0.421 4.545 4.120 0.007 0.000 0.288 163 V C 0.821 176.963 176.094 0.081 0.000 1.016 163 V CA -0.491 61.848 62.300 0.065 0.000 0.840 163 V CB 1.618 33.478 31.823 0.061 0.000 0.994 163 V HN 0.883 nan 8.190 nan 0.000 0.431 164 N N 2.008 120.763 118.700 0.091 0.000 2.171 164 N HA -0.035 4.709 4.740 0.007 0.000 0.184 164 N C 0.520 176.139 175.510 0.181 0.000 1.021 164 N CA 1.193 54.307 53.050 0.107 0.000 0.854 164 N CB 0.026 38.569 38.487 0.093 0.000 0.994 164 N HN 0.860 nan 8.380 nan 0.000 0.426 165 H N -1.093 118.005 119.070 0.047 0.000 3.149 165 H HA 0.317 4.878 4.556 0.007 0.000 0.334 165 H C -1.739 173.621 175.328 0.053 0.000 1.000 165 H CA -0.724 55.355 56.048 0.050 0.000 1.415 165 H CB 0.942 30.730 29.762 0.044 0.000 1.819 165 H HN -0.061 nan 8.280 nan 0.000 0.486 166 L N 4.790 126.064 121.223 0.084 0.000 2.346 166 L HA 0.418 4.762 4.340 0.007 0.000 0.276 166 L C -1.042 175.794 176.870 -0.057 0.000 1.006 166 L CA -0.320 54.507 54.840 -0.022 0.000 0.817 166 L CB 1.650 43.743 42.059 0.055 0.000 1.272 166 L HN 0.605 nan 8.230 nan 0.000 0.421 167 E N 5.087 125.225 120.200 -0.103 0.000 2.235 167 E HA 0.690 5.045 4.350 0.007 0.000 0.252 167 E C -1.283 175.310 176.600 -0.012 0.000 0.886 167 E CA -0.422 55.952 56.400 -0.044 0.000 0.767 167 E CB 1.813 31.470 29.700 -0.071 0.000 1.205 167 E HN 0.702 nan 8.360 nan 0.000 0.421 168 A N 2.373 125.200 122.820 0.012 0.000 2.515 168 A HA 0.498 4.823 4.320 0.007 0.000 0.296 168 A C 0.180 177.774 177.584 0.016 0.000 1.094 168 A CA -0.588 51.459 52.037 0.017 0.000 0.718 168 A CB 1.303 20.320 19.000 0.028 0.000 1.307 168 A HN 0.308 nan 8.150 nan 0.000 0.408 169 D N -0.179 120.229 120.400 0.013 0.000 2.137 169 D HA 0.053 4.697 4.640 0.007 0.000 0.202 169 D C 0.146 176.451 176.300 0.007 0.000 0.970 169 D CA 1.495 55.499 54.000 0.007 0.000 0.837 169 D CB 0.325 41.127 40.800 0.003 0.000 0.981 169 D HN 0.359 nan 8.370 nan 0.000 0.475 170 K N 0.156 120.564 120.400 0.014 0.000 2.513 170 K HA 0.427 4.751 4.320 0.007 0.000 0.251 170 K C -1.811 174.812 176.600 0.038 0.000 0.939 170 K CA -0.740 55.557 56.287 0.017 0.000 0.793 170 K CB 1.890 34.395 32.500 0.009 0.000 1.241 170 K HN -0.139 nan 8.250 nan 0.000 0.431 171 I N 2.185 122.791 120.570 0.060 0.000 2.406 171 I HA 0.451 4.625 4.170 0.007 0.000 0.290 171 I C -1.276 174.918 176.117 0.128 0.000 0.999 171 I CA -0.051 61.313 61.300 0.107 0.000 1.124 171 I CB 1.561 39.669 38.000 0.179 0.000 1.289 171 I HN 0.692 nan 8.210 nan 0.000 0.441 172 E N 6.415 126.679 120.200 0.106 0.000 2.199 172 E HA 0.482 4.836 4.350 0.007 0.000 0.265 172 E C -1.548 175.103 176.600 0.086 0.000 0.882 172 E CA -0.656 55.808 56.400 0.107 0.000 0.759 172 E CB 1.643 31.376 29.700 0.054 0.000 1.148 172 E HN 0.545 nan 8.360 nan 0.000 0.412 173 C N 2.558 121.922 119.300 0.108 0.000 2.396 173 C HA 0.408 4.872 4.460 0.007 0.000 0.321 173 C C -0.713 174.279 174.990 0.003 0.000 1.233 173 C CA -0.763 58.251 59.018 -0.006 0.000 1.440 173 C CB 0.803 28.431 27.740 -0.187 0.000 2.110 173 C HN 0.736 nan 8.230 nan 0.000 0.473 174 D N 2.526 122.915 120.400 -0.019 0.000 2.505 174 D HA 0.497 5.141 4.640 0.007 0.000 0.250 174 D C -0.624 175.657 176.300 -0.032 0.000 1.164 174 D CA -0.062 53.930 54.000 -0.014 0.000 0.870 174 D CB 0.860 41.655 40.800 -0.009 0.000 1.160 174 D HN 0.397 nan 8.370 nan 0.000 0.549 175 I N 2.050 122.598 120.570 -0.036 0.000 2.307 175 I HA 0.176 4.350 4.170 0.007 0.000 0.289 175 I C -0.007 176.094 176.117 -0.027 0.000 1.021 175 I CA -0.269 61.008 61.300 -0.039 0.000 1.224 175 I CB 1.502 39.469 38.000 -0.054 0.000 1.376 175 I HN 0.241 nan 8.210 nan 0.000 0.470 176 D N 3.822 124.207 120.400 -0.024 0.000 2.462 176 D HA 0.351 4.996 4.640 0.007 0.000 0.221 176 D C 0.597 176.886 176.300 -0.017 0.000 1.173 176 D CA -0.105 53.884 54.000 -0.018 0.000 0.831 176 D CB 1.645 42.434 40.800 -0.017 0.000 1.001 176 D HN 0.816 nan 8.370 nan 0.000 0.499 177 G N -0.723 108.065 108.800 -0.019 0.000 2.975 177 G HA2 0.509 4.473 3.960 0.007 0.000 0.291 177 G HA3 0.509 4.473 3.960 0.007 0.000 0.291 177 G C 0.805 175.697 174.900 -0.014 0.000 1.334 177 G CA 0.120 45.210 45.100 -0.016 0.000 0.843 177 G HN 0.152 nan 8.290 nan 0.000 0.548 178 S N -1.229 114.465 115.700 -0.010 0.000 2.660 178 S HA 0.485 4.959 4.470 0.007 0.000 0.223 178 S C 1.134 175.731 174.600 -0.005 0.000 0.963 178 S CA 0.872 59.068 58.200 -0.006 0.000 0.932 178 S CB -0.334 62.865 63.200 -0.002 0.000 0.775 178 S HN 1.066 nan 8.310 nan 0.000 0.531 179 G N -0.308 108.487 108.800 -0.009 0.000 2.702 179 G HA2 0.602 4.566 3.960 0.007 0.000 0.254 179 G HA3 0.602 4.566 3.960 0.007 0.000 0.254 179 G C -0.531 174.363 174.900 -0.011 0.000 1.380 179 G CA -0.276 44.821 45.100 -0.004 0.000 1.042 179 G HN 0.350 nan 8.290 nan 0.000 0.557 180 S N -1.448 114.251 115.700 -0.003 0.000 2.536 180 S HA 0.611 5.085 4.470 0.007 0.000 0.271 180 S C -1.240 173.358 174.600 -0.003 0.000 1.134 180 S CA -0.604 57.599 58.200 0.004 0.000 0.897 180 S CB 1.070 64.310 63.200 0.067 0.000 1.094 180 S HN 0.406 nan 8.310 nan 0.000 0.473 181 I N 3.321 123.869 120.570 -0.036 0.000 2.389 181 I HA 0.358 4.532 4.170 0.007 0.000 0.288 181 I C -0.302 175.808 176.117 -0.011 0.000 0.999 181 I CA -0.325 60.951 61.300 -0.040 0.000 1.129 181 I CB 2.241 40.181 38.000 -0.100 0.000 1.288 181 I HN 0.468 nan 8.210 nan 0.000 0.444 182 T N 7.242 121.816 114.554 0.033 0.000 2.794 182 T HA 0.629 4.983 4.350 0.007 0.000 0.280 182 T C -0.205 174.518 174.700 0.038 0.000 0.987 182 T CA -0.303 61.834 62.100 0.063 0.000 0.993 182 T CB 0.983 69.891 68.868 0.066 0.000 0.939 182 T HN 0.268 nan 8.240 nan 0.000 0.449 183 I N 3.282 123.878 120.570 0.043 0.000 2.439 183 I HA 0.347 4.521 4.170 0.007 0.000 0.283 183 I C 0.963 177.139 176.117 0.099 0.000 1.023 183 I CA -0.703 60.635 61.300 0.065 0.000 1.100 183 I CB 1.981 40.015 38.000 0.058 0.000 1.238 183 I HN 0.529 nan 8.210 nan 0.000 0.445 184 K N 4.622 125.081 120.400 0.099 0.000 2.186 184 K HA 0.073 4.397 4.320 0.007 0.000 0.202 184 K C 0.377 177.041 176.600 0.107 0.000 1.052 184 K CA 0.812 57.156 56.287 0.096 0.000 0.965 184 K CB 0.369 32.911 32.500 0.070 0.000 0.746 184 K HN 0.608 nan 8.250 nan 0.000 0.457 185 K N -1.516 118.960 120.400 0.126 0.000 2.642 185 K HA 0.462 4.787 4.320 0.007 0.000 0.290 185 K C -0.628 176.106 176.600 0.223 0.000 1.006 185 K CA -0.503 55.858 56.287 0.124 0.000 0.869 185 K CB 1.735 34.241 32.500 0.009 0.000 1.499 185 K HN 0.062 nan 8.250 nan 0.000 0.403 186 G N 0.567 109.496 108.800 0.215 0.000 2.306 186 G HA2 0.028 3.993 3.960 0.007 0.000 0.262 186 G HA3 0.028 3.993 3.960 0.007 0.000 0.262 186 G C -1.859 173.143 174.900 0.169 0.000 1.263 186 G CA -0.635 44.637 45.100 0.287 0.000 1.088 186 G HN 0.714 nan 8.290 nan 0.000 0.489 187 N N 0.147 118.926 118.700 0.132 0.000 2.235 187 N HA 0.684 5.428 4.740 0.007 0.000 0.293 187 N C -0.727 174.818 175.510 0.058 0.000 1.083 187 N CA 0.166 53.261 53.050 0.075 0.000 0.801 187 N CB 2.212 40.734 38.487 0.058 0.000 1.559 187 N HN 1.410 nan 8.380 nan 0.000 0.472 188 A N 1.198 124.042 122.820 0.040 0.000 2.381 188 A HA 0.348 4.672 4.320 0.007 0.000 0.299 188 A C 0.669 178.255 177.584 0.002 0.000 1.049 188 A CA -0.591 51.465 52.037 0.030 0.000 0.715 188 A CB 1.363 20.396 19.000 0.056 0.000 1.222 188 A HN 0.643 nan 8.150 nan 0.000 0.428 189 K N 0.652 121.050 120.400 -0.002 0.000 2.097 189 K HA -0.076 4.248 4.320 0.007 0.000 0.206 189 K C 0.144 176.725 176.600 -0.031 0.000 1.049 189 K CA 1.441 57.719 56.287 -0.016 0.000 0.933 189 K CB 0.129 32.623 32.500 -0.011 0.000 0.717 189 K HN 0.804 nan 8.250 nan 0.000 0.442 190 E N -1.197 118.986 120.200 -0.029 0.000 2.367 190 E HA 0.482 4.837 4.350 0.007 0.000 0.273 190 E C -0.910 175.660 176.600 -0.051 0.000 0.903 190 E CA -0.890 55.481 56.400 -0.048 0.000 0.764 190 E CB 2.373 32.050 29.700 -0.038 0.000 1.252 190 E HN 0.156 nan 8.360 nan 0.000 0.446 191 G N 0.930 109.667 108.800 -0.104 0.000 2.731 191 G HA2 0.427 4.392 3.960 0.007 0.000 0.298 191 G HA3 0.427 4.392 3.960 0.007 0.000 0.298 191 G C -1.876 172.915 174.900 -0.181 0.000 1.424 191 G CA -0.487 44.529 45.100 -0.141 0.000 1.029 191 G HN 0.399 nan 8.290 nan 0.000 0.518 192 D N 0.362 120.727 120.400 -0.058 0.000 2.549 192 D HA 0.535 5.179 4.640 0.007 0.000 0.251 192 D C -1.143 175.258 176.300 0.170 0.000 1.153 192 D CA -0.395 53.592 54.000 -0.021 0.000 0.861 192 D CB 0.862 41.665 40.800 0.005 0.000 1.207 192 D HN 0.147 nan 8.370 nan 0.000 0.543 193 Y N 1.402 121.692 120.300 -0.016 0.000 2.377 193 Y HA 0.633 5.188 4.550 0.008 0.000 0.339 193 Y C 0.217 176.104 175.900 -0.022 0.000 1.011 193 Y CA -1.584 56.504 58.100 -0.020 0.000 1.093 193 Y CB 2.085 40.532 38.460 -0.023 0.000 1.201 193 Y HN 0.269 nan 8.280 nan 0.000 0.455 194 S N 3.894 119.673 115.700 0.131 0.000 2.614 194 S HA 0.745 5.219 4.470 0.007 0.000 0.288 194 S C -1.264 173.348 174.600 0.020 0.000 1.137 194 S CA -0.517 57.719 58.200 0.059 0.000 0.992 194 S CB 0.255 63.478 63.200 0.038 0.000 1.026 194 S HN 0.514 nan 8.310 nan 0.000 0.486 195 I N 5.220 125.796 120.570 0.010 0.000 2.410 195 I HA 0.359 4.534 4.170 0.007 0.000 0.286 195 I C 0.298 176.410 176.117 -0.008 0.000 1.009 195 I CA -0.555 60.737 61.300 -0.012 0.000 1.111 195 I CB 1.978 39.961 38.000 -0.029 0.000 1.262 195 I HN 0.436 nan 8.210 nan 0.000 0.443 196 V N 4.116 124.023 119.914 -0.010 0.000 3.523 196 V HA 0.132 4.256 4.120 0.007 0.000 0.255 196 V C 1.391 177.479 176.094 -0.010 0.000 1.226 196 V CA 1.182 63.478 62.300 -0.008 0.000 1.092 196 V CB 0.298 32.116 31.823 -0.007 0.000 0.817 196 V HN 0.887 nan 8.190 nan 0.000 0.458 197 S N 0.491 116.183 115.700 -0.014 0.000 2.590 197 S HA 0.363 4.838 4.470 0.007 0.000 0.282 197 S C 1.341 175.932 174.600 -0.015 0.000 1.136 197 S CA 0.375 58.566 58.200 -0.014 0.000 1.030 197 S CB 0.162 63.352 63.200 -0.016 0.000 1.195 197 S HN 0.340 nan 8.310 nan 0.000 0.506 198 S N -0.475 115.217 115.700 -0.014 0.000 2.603 198 S HA 0.356 4.831 4.470 0.007 0.000 0.220 198 S C 0.963 175.550 174.600 -0.022 0.000 0.967 198 S CA 0.321 58.513 58.200 -0.014 0.000 0.920 198 S CB -1.061 62.135 63.200 -0.007 0.000 0.773 198 S HN 1.046 nan 8.310 nan 0.000 0.529 199 G N 0.458 109.240 108.800 -0.030 0.000 2.653 199 G HA2 0.470 4.434 3.960 0.007 0.000 0.265 199 G HA3 0.470 4.434 3.960 0.007 0.000 0.265 199 G C -1.081 173.773 174.900 -0.077 0.000 1.237 199 G CA -0.436 44.639 45.100 -0.043 0.000 0.946 199 G HN 0.359 nan 8.290 nan 0.000 0.522 200 D N -0.870 119.464 120.400 -0.110 0.000 2.619 200 D HA 0.468 5.112 4.640 0.007 0.000 0.241 200 D C -0.489 175.631 176.300 -0.300 0.000 1.087 200 D CA -0.135 53.723 54.000 -0.237 0.000 0.851 200 D CB 2.296 42.921 40.800 -0.292 0.000 1.474 200 D HN 0.160 nan 8.370 nan 0.000 0.478 201 I N 2.031 122.365 120.570 -0.393 0.000 2.362 201 I HA 0.151 4.326 4.170 0.007 0.000 0.289 201 I C -0.399 175.413 176.117 -0.508 0.000 0.994 201 I CA -0.613 60.459 61.300 -0.379 0.000 1.158 201 I CB 1.129 38.910 38.000 -0.364 0.000 1.315 201 I HN 0.172 nan 8.210 nan 0.000 0.451 202 H N 6.778 125.743 119.070 -0.175 0.000 2.683 202 H HA 0.476 5.036 4.556 0.007 0.000 0.270 202 H C -0.107 175.143 175.328 -0.129 0.000 1.201 202 H CA -0.276 55.666 56.048 -0.177 0.000 1.277 202 H CB 1.385 31.087 29.762 -0.100 0.000 1.400 202 H HN 0.687 nan 8.280 nan 0.000 0.504 203 A N 2.841 125.622 122.820 -0.065 0.000 2.610 203 A HA 0.155 4.479 4.320 0.007 0.000 0.290 203 A C 0.591 178.299 177.584 0.207 0.000 1.001 203 A CA -0.382 51.693 52.037 0.063 0.000 1.004 203 A CB -0.357 18.657 19.000 0.023 0.000 1.220 203 A HN 0.311 nan 8.150 nan 0.000 0.507 204 F N 0.530 120.580 119.950 0.168 0.000 2.161 204 F HA -0.081 4.448 4.527 0.002 0.000 0.300 204 F C 2.334 178.235 175.800 0.169 0.000 1.089 204 F CA 1.958 60.050 58.000 0.153 0.000 1.282 204 F CB -0.577 38.476 39.000 0.088 0.000 1.010 204 F HN 0.409 nan 8.300 nan 0.000 0.485 205 G N -1.039 107.965 108.800 0.340 0.000 2.712 205 G HA2 0.038 4.002 3.960 0.007 0.000 0.212 205 G HA3 0.038 4.002 3.960 0.007 0.000 0.212 205 G C 0.313 175.368 174.900 0.258 0.000 1.142 205 G CA -0.083 45.170 45.100 0.254 0.000 0.789 205 G HN 0.149 nan 8.290 nan 0.000 0.535 206 L N 2.061 123.443 121.223 0.265 0.000 2.268 206 L HA 0.697 5.042 4.340 0.007 0.000 0.289 206 L C 0.454 177.435 176.870 0.185 0.000 1.064 206 L CA -0.961 54.010 54.840 0.219 0.000 0.824 206 L CB 0.667 42.852 42.059 0.210 0.000 1.202 206 L HN 0.022 nan 8.230 nan 0.000 0.433 207 A N 5.532 128.398 122.820 0.077 0.000 2.396 207 A HA 0.570 4.894 4.320 0.007 0.000 0.279 207 A C -0.582 176.922 177.584 -0.135 0.000 1.165 207 A CA -0.335 51.576 52.037 -0.211 0.000 0.824 207 A CB 0.040 18.943 19.000 -0.161 0.000 1.100 207 A HN 0.516 nan 8.150 nan 0.000 0.516 208 V N 6.259 126.068 119.914 -0.175 0.000 2.376 208 V HA 0.237 4.361 4.120 0.007 0.000 0.287 208 V C -1.832 174.186 176.094 -0.128 0.000 1.015 208 V CA -1.037 61.197 62.300 -0.110 0.000 0.834 208 V CB 1.671 33.432 31.823 -0.102 0.000 1.001 208 V HN 0.728 nan 8.190 nan 0.000 0.428 209 P HA -0.102 nan 4.420 nan 0.000 0.215 209 P C 0.159 177.411 177.300 -0.081 0.000 1.157 209 P CA 1.208 64.260 63.100 -0.080 0.000 0.868 209 P CB 0.245 31.912 31.700 -0.055 0.000 0.788 210 Q N -0.099 119.651 119.800 -0.083 0.000 2.462 210 Q HA 0.419 4.763 4.340 0.007 0.000 0.247 210 Q C -0.936 174.990 176.000 -0.123 0.000 1.044 210 Q CA -0.472 55.278 55.803 -0.088 0.000 0.803 210 Q CB 1.223 29.922 28.738 -0.067 0.000 1.190 210 Q HN 0.072 nan 8.270 nan 0.000 0.507 211 L N 1.972 123.104 121.223 -0.152 0.000 2.341 211 L HA 0.593 4.938 4.340 0.007 0.000 0.278 211 L C -0.541 176.206 176.870 -0.206 0.000 1.005 211 L CA -0.211 54.491 54.840 -0.231 0.000 0.818 211 L CB 2.013 43.904 42.059 -0.280 0.000 1.259 211 L HN 0.485 nan 8.230 nan 0.000 0.418 212 S N 4.110 119.680 115.700 -0.217 0.000 2.500 212 S HA 0.752 5.226 4.470 0.007 0.000 0.301 212 S C -0.862 173.642 174.600 -0.160 0.000 1.092 212 S CA -0.667 57.441 58.200 -0.153 0.000 1.030 212 S CB 1.442 64.585 63.200 -0.094 0.000 1.031 212 S HN 0.907 nan 8.310 nan 0.000 0.483 213 C N 3.823 123.070 119.300 -0.088 0.000 2.505 213 C HA 0.731 5.195 4.460 0.007 0.000 0.342 213 C C -0.951 174.049 174.990 0.017 0.000 1.121 213 C CA -0.447 58.565 59.018 -0.010 0.000 1.306 213 C CB 0.302 28.043 27.740 0.002 0.000 1.897 213 C HN 1.135 nan 8.230 nan 0.000 0.446 214 K N 5.065 125.488 120.400 0.038 0.000 2.358 214 K HA 0.773 5.097 4.320 0.007 0.000 0.260 214 K C -1.495 175.122 176.600 0.028 0.000 0.956 214 K CA -0.436 55.865 56.287 0.024 0.000 0.834 214 K CB 1.502 34.011 32.500 0.015 0.000 1.102 214 K HN 0.554 nan 8.250 nan 0.000 0.431 215 V N 4.159 124.085 119.914 0.020 0.000 2.350 215 V HA 0.219 4.344 4.120 0.007 0.000 0.285 215 V C 0.315 176.413 176.094 0.008 0.000 1.014 215 V CA -0.541 61.767 62.300 0.013 0.000 0.831 215 V CB 1.401 33.232 31.823 0.012 0.000 1.000 215 V HN 0.996 nan 8.190 nan 0.000 0.433 216 T N 3.024 117.580 114.554 0.003 0.000 2.990 216 T HA 0.233 4.587 4.350 0.007 0.000 0.250 216 T C 1.268 175.968 174.700 -0.001 0.000 1.041 216 T CA 0.747 62.848 62.100 0.002 0.000 1.010 216 T CB 0.477 69.345 68.868 0.001 0.000 1.003 216 T HN 0.795 nan 8.240 nan 0.000 0.499 217 G N 2.170 110.967 108.800 -0.004 0.000 2.580 217 G HA2 0.120 4.084 3.960 0.007 0.000 0.225 217 G HA3 0.120 4.084 3.960 0.007 0.000 0.225 217 G C 0.524 175.422 174.900 -0.004 0.000 1.521 217 G CA -0.040 45.057 45.100 -0.006 0.000 1.068 217 G HN 0.450 nan 8.290 nan 0.000 0.564 218 N N -0.358 118.339 118.700 -0.006 0.000 2.275 218 N HA 0.234 4.979 4.740 0.007 0.000 0.236 218 N C 0.756 176.260 175.510 -0.010 0.000 1.154 218 N CA 0.160 53.208 53.050 -0.004 0.000 0.866 218 N CB 0.130 38.617 38.487 -0.001 0.000 1.093 218 N HN 0.554 nan 8.380 nan 0.000 0.515 219 G N 0.433 109.222 108.800 -0.018 0.000 2.699 219 G HA2 0.350 4.314 3.960 0.007 0.000 0.246 219 G HA3 0.350 4.314 3.960 0.007 0.000 0.246 219 G C -0.689 174.186 174.900 -0.041 0.000 1.219 219 G CA -0.327 44.752 45.100 -0.034 0.000 0.866 219 G HN 0.365 nan 8.290 nan 0.000 0.572 220 L N 0.492 121.670 121.223 -0.077 0.000 2.356 220 L HA 0.766 5.110 4.340 0.007 0.000 0.277 220 L C 0.060 176.835 176.870 -0.157 0.000 0.996 220 L CA -0.773 54.010 54.840 -0.095 0.000 0.822 220 L CB 1.692 43.691 42.059 -0.100 0.000 1.256 220 L HN 0.698 nan 8.230 nan 0.000 0.413 221 A N 4.467 127.223 122.820 -0.108 0.000 2.273 221 A HA 0.667 4.992 4.320 0.007 0.000 0.315 221 A C -0.656 176.843 177.584 -0.142 0.000 1.256 221 A CA -0.523 51.442 52.037 -0.119 0.000 0.851 221 A CB 0.355 19.364 19.000 0.014 0.000 1.172 221 A HN 0.756 nan 8.150 nan 0.000 0.508 222 E N 1.554 121.559 120.200 -0.324 0.000 2.109 222 E HA 0.463 4.817 4.350 0.007 0.000 0.278 222 E C -0.338 176.035 176.600 -0.377 0.000 0.954 222 E CA -0.527 55.491 56.400 -0.636 0.000 0.779 222 E CB 1.764 30.684 29.700 -1.301 0.000 1.093 222 E HN 0.629 nan 8.360 nan 0.000 0.401 223 V N 0.154 120.067 119.914 -0.001 0.000 3.160 223 V HA 0.517 4.641 4.120 0.007 0.000 0.310 223 V C -1.002 175.399 176.094 0.512 0.000 1.181 223 V CA -0.862 61.620 62.300 0.303 0.000 1.047 223 V CB 2.238 34.245 31.823 0.306 0.000 1.068 223 V HN 0.845 nan 8.190 nan 0.000 0.441 224 H N 1.332 120.583 119.070 0.301 0.000 3.078 224 H HA 0.782 5.343 4.556 0.008 0.000 0.319 224 H C -0.689 174.724 175.328 0.142 0.000 0.995 224 H CA -0.164 56.038 56.048 0.255 0.000 1.417 224 H CB 1.474 31.384 29.762 0.247 0.000 1.598 224 H HN 1.257 nan 8.280 nan 0.000 0.515 225 A N 3.165 126.107 122.820 0.203 0.000 2.317 225 A HA 0.343 4.668 4.320 0.007 0.000 0.327 225 A C 0.872 178.458 177.584 0.004 0.000 1.178 225 A CA -0.290 51.744 52.037 -0.005 0.000 0.817 225 A CB 0.869 19.841 19.000 -0.048 0.000 1.189 225 A HN 0.814 nan 8.150 nan 0.000 0.489 226 T N -2.161 112.341 114.554 -0.087 0.000 3.084 226 T HA 0.275 4.629 4.350 0.007 0.000 0.270 226 T C 0.190 174.881 174.700 -0.016 0.000 1.008 226 T CA 0.768 62.844 62.100 -0.040 0.000 0.900 226 T CB 0.164 68.970 68.868 -0.103 0.000 1.084 226 T HN 0.586 nan 8.240 nan 0.000 0.538 227 D N 0.894 121.275 120.400 -0.030 0.000 2.548 227 D HA 0.198 4.843 4.640 0.007 0.000 0.223 227 D C -0.819 175.458 176.300 -0.039 0.000 1.346 227 D CA 0.060 54.044 54.000 -0.026 0.000 1.318 227 D CB 0.363 41.144 40.800 -0.031 0.000 1.669 227 D HN 0.266 nan 8.370 nan 0.000 0.416 228 N N -0.091 118.573 118.700 -0.061 0.000 2.397 228 N HA 0.488 5.232 4.740 0.007 0.000 0.291 228 N C -2.009 173.435 175.510 -0.111 0.000 1.065 228 N CA -0.533 52.470 53.050 -0.078 0.000 0.884 228 N CB 2.755 41.203 38.487 -0.065 0.000 1.551 228 N HN 0.057 nan 8.380 nan 0.000 0.487 229 L N 1.888 123.023 121.223 -0.147 0.000 2.333 229 L HA 0.517 4.862 4.340 0.007 0.000 0.280 229 L C -0.884 175.892 176.870 -0.158 0.000 1.004 229 L CA -0.413 54.316 54.840 -0.186 0.000 0.820 229 L CB 1.195 43.070 42.059 -0.306 0.000 1.247 229 L HN 0.389 nan 8.230 nan 0.000 0.416 230 K N 4.713 125.035 120.400 -0.129 0.000 2.347 230 K HA 0.730 5.054 4.320 0.007 0.000 0.262 230 K C -1.226 175.324 176.600 -0.084 0.000 1.052 230 K CA -0.403 55.827 56.287 -0.095 0.000 0.946 230 K CB 0.941 33.394 32.500 -0.077 0.000 1.220 230 K HN 0.795 nan 8.250 nan 0.000 0.450 231 A N 4.504 127.281 122.820 -0.072 0.000 2.303 231 A HA 0.425 4.750 4.320 0.007 0.000 0.320 231 A C -0.814 176.762 177.584 -0.014 0.000 1.192 231 A CA -0.785 51.228 52.037 -0.040 0.000 0.821 231 A CB 0.645 19.623 19.000 -0.036 0.000 1.188 231 A HN 0.767 nan 8.150 nan 0.000 0.492 232 N N 1.879 120.578 118.700 -0.003 0.000 2.399 232 N HA 0.519 5.264 4.740 0.007 0.000 0.284 232 N C -1.712 173.805 175.510 0.012 0.000 1.025 232 N CA -0.091 52.961 53.050 0.003 0.000 0.885 232 N CB 2.129 40.614 38.487 -0.002 0.000 1.339 232 N HN 0.334 nan 8.380 nan 0.000 0.487 233 V N 2.787 122.709 119.914 0.014 0.000 2.487 233 V HA 0.471 4.595 4.120 0.007 0.000 0.298 233 V C -0.235 175.866 176.094 0.011 0.000 1.028 233 V CA -0.737 61.573 62.300 0.016 0.000 0.860 233 V CB 2.039 33.876 31.823 0.023 0.000 0.991 233 V HN 0.301 nan 8.190 nan 0.000 0.427 234 V N 4.450 124.370 119.914 0.009 0.000 2.349 234 V HA 0.935 5.060 4.120 0.007 0.000 0.284 234 V C 0.652 176.750 176.094 0.006 0.000 1.014 234 V CA 0.620 62.924 62.300 0.007 0.000 0.826 234 V CB 0.462 32.287 31.823 0.004 0.000 1.009 234 V HN 1.357 nan 8.190 nan 0.000 0.431 235 G N 5.172 113.976 108.800 0.007 0.000 2.418 235 G HA2 -0.149 3.815 3.960 0.007 0.000 0.206 235 G HA3 -0.149 3.815 3.960 0.007 0.000 0.206 235 G C 0.197 175.102 174.900 0.008 0.000 1.202 235 G CA -0.002 45.102 45.100 0.006 0.000 1.061 235 G HN 0.547 nan 8.290 nan 0.000 0.563 236 K N 0.933 121.337 120.400 0.007 0.000 2.404 236 K HA 0.323 4.647 4.320 0.007 0.000 0.194 236 K C 1.589 178.194 176.600 0.009 0.000 1.023 236 K CA 0.454 56.746 56.287 0.008 0.000 1.094 236 K CB 0.264 32.767 32.500 0.007 0.000 0.841 236 K HN 0.798 nan 8.250 nan 0.000 0.523 237 G N 1.114 109.918 108.800 0.007 0.000 2.732 237 G HA2 -0.016 3.948 3.960 0.007 0.000 0.244 237 G HA3 -0.016 3.948 3.960 0.007 0.000 0.244 237 G C -0.588 174.320 174.900 0.013 0.000 1.226 237 G CA -0.239 44.864 45.100 0.006 0.000 0.860 237 G HN 0.247 nan 8.290 nan 0.000 0.583 238 N N -1.475 117.232 118.700 0.011 0.000 2.235 238 N HA 0.522 5.267 4.740 0.007 0.000 0.293 238 N C -1.032 174.496 175.510 0.029 0.000 1.083 238 N CA -0.595 52.469 53.050 0.024 0.000 0.801 238 N CB 2.495 40.996 38.487 0.022 0.000 1.559 238 N HN 0.358 nan 8.380 nan 0.000 0.472 239 I N 1.518 122.126 120.570 0.063 0.000 2.436 239 I HA 0.459 4.633 4.170 0.007 0.000 0.289 239 I C -0.533 175.671 176.117 0.146 0.000 1.010 239 I CA -0.783 60.575 61.300 0.097 0.000 1.098 239 I CB 1.261 39.336 38.000 0.125 0.000 1.266 239 I HN 0.245 nan 8.210 nan 0.000 0.434 240 R N 5.922 126.507 120.500 0.142 0.000 2.437 240 R HA 0.495 4.840 4.340 0.007 0.000 0.310 240 R C -1.355 175.160 176.300 0.357 0.000 0.955 240 R CA -0.778 55.441 56.100 0.198 0.000 0.851 240 R CB 1.939 32.376 30.300 0.229 0.000 1.161 240 R HN 0.594 nan 8.270 nan 0.000 0.446 241 Y N -1.145 119.314 120.300 0.265 0.000 2.462 241 Y HA 0.590 5.145 4.550 0.008 0.000 0.346 241 Y C -0.568 175.468 175.900 0.227 0.000 0.976 241 Y CA -1.228 57.045 58.100 0.289 0.000 1.044 241 Y CB 1.613 40.179 38.460 0.175 0.000 1.230 241 Y HN 0.211 nan 8.280 nan 0.000 0.455 242 K N 2.400 123.013 120.400 0.355 0.000 2.143 242 K HA 0.578 4.903 4.320 0.007 0.000 0.272 242 K C 0.238 177.030 176.600 0.321 0.000 1.001 242 K CA -0.446 55.890 56.287 0.083 0.000 0.915 242 K CB 1.742 34.094 32.500 -0.246 0.000 1.047 242 K HN 1.021 nan 8.250 nan 0.000 0.458 243 G N 2.158 111.093 108.800 0.224 0.000 2.574 243 G HA2 0.348 4.312 3.960 0.007 0.000 0.248 243 G HA3 0.348 4.312 3.960 0.007 0.000 0.248 243 G C -2.435 172.622 174.900 0.261 0.000 1.422 243 G CA -0.856 44.416 45.100 0.286 0.000 1.051 243 G HN 0.381 nan 8.290 nan 0.000 0.560 244 P HA 0.340 nan 4.420 nan 0.000 0.287 244 P C -0.783 176.588 177.300 0.118 0.000 1.281 244 P CA 0.140 63.322 63.100 0.136 0.000 0.781 244 P CB 1.622 33.376 31.700 0.090 0.000 0.903 245 T N 1.271 115.892 114.554 0.111 0.000 2.889 245 T HA 0.620 4.974 4.350 0.007 0.000 0.315 245 T C -1.233 173.471 174.700 0.008 0.000 1.291 245 T CA -0.532 61.592 62.100 0.040 0.000 1.028 245 T CB 1.021 69.889 68.868 -0.000 0.000 1.235 245 T HN 0.364 nan 8.240 nan 0.000 0.491 246 A N 2.629 125.435 122.820 -0.025 0.000 2.354 246 A HA 0.702 5.026 4.320 0.007 0.000 0.269 246 A C -0.450 177.080 177.584 -0.090 0.000 1.109 246 A CA -0.361 51.654 52.037 -0.036 0.000 0.800 246 A CB 0.345 19.328 19.000 -0.028 0.000 1.045 246 A HN 0.799 nan 8.150 nan 0.000 0.489 247 V N 2.578 122.438 119.914 -0.091 0.000 2.487 247 V HA 0.371 4.496 4.120 0.007 0.000 0.298 247 V C -0.410 175.637 176.094 -0.079 0.000 1.028 247 V CA -0.587 61.628 62.300 -0.141 0.000 0.860 247 V CB 1.500 33.205 31.823 -0.198 0.000 0.991 247 V HN 0.931 nan 8.190 nan 0.000 0.427 248 Q N 3.725 123.476 119.800 -0.081 0.000 2.368 248 Q HA 0.457 4.801 4.340 0.007 0.000 0.256 248 Q C -0.509 175.462 176.000 -0.049 0.000 0.980 248 Q CA 0.090 55.862 55.803 -0.052 0.000 0.887 248 Q CB 1.280 29.988 28.738 -0.050 0.000 1.221 248 Q HN 0.815 nan 8.270 nan 0.000 0.458 249 Q N 3.285 123.070 119.800 -0.026 0.000 2.356 249 Q HA 0.612 4.957 4.340 0.007 0.000 0.270 249 Q C -1.404 174.595 176.000 -0.001 0.000 1.058 249 Q CA -0.930 54.866 55.803 -0.012 0.000 0.802 249 Q CB 1.767 30.508 28.738 0.006 0.000 1.303 249 Q HN 0.536 nan 8.270 nan 0.000 0.444 250 R N 4.490 124.991 120.500 0.002 0.000 2.502 250 R HA 0.503 4.848 4.340 0.007 0.000 0.298 250 R C -1.675 174.631 176.300 0.010 0.000 1.018 250 R CA -0.377 55.726 56.100 0.005 0.000 0.899 250 R CB 1.127 31.426 30.300 -0.001 0.000 1.181 250 R HN 0.755 nan 8.270 nan 0.000 0.444 251 I N 6.444 127.022 120.570 0.013 0.000 2.382 251 I HA 0.357 4.531 4.170 0.007 0.000 0.286 251 I C -0.152 175.972 176.117 0.012 0.000 1.002 251 I CA -0.750 60.560 61.300 0.016 0.000 1.135 251 I CB 1.995 40.008 38.000 0.022 0.000 1.288 251 I HN 0.497 nan 8.210 nan 0.000 0.448 252 I N 6.465 127.041 120.570 0.010 0.000 2.337 252 I HA 0.623 4.797 4.170 0.007 0.000 0.285 252 I C 0.773 176.895 176.117 0.008 0.000 1.041 252 I CA -0.062 61.243 61.300 0.008 0.000 1.199 252 I CB 0.655 38.659 38.000 0.005 0.000 1.370 252 I HN 0.920 nan 8.210 nan 0.000 0.470 253 G N 5.632 114.437 108.800 0.009 0.000 2.337 253 G HA2 -0.148 3.816 3.960 0.007 0.000 0.197 253 G HA3 -0.148 3.816 3.960 0.007 0.000 0.197 253 G C 0.033 174.940 174.900 0.011 0.000 1.238 253 G CA -0.630 44.476 45.100 0.009 0.000 1.119 253 G HN 0.516 nan 8.290 nan 0.000 0.514 254 K N 0.533 120.940 120.400 0.011 0.000 2.374 254 K HA 0.304 4.629 4.320 0.007 0.000 0.196 254 K C 1.613 178.222 176.600 0.015 0.000 1.023 254 K CA 0.486 56.781 56.287 0.012 0.000 1.103 254 K CB 0.327 32.833 32.500 0.010 0.000 0.848 254 K HN 0.770 nan 8.250 nan 0.000 0.528 255 G N 0.968 109.777 108.800 0.016 0.000 2.712 255 G HA2 0.093 4.057 3.960 0.007 0.000 0.258 255 G HA3 0.093 4.057 3.960 0.007 0.000 0.258 255 G C -0.032 174.884 174.900 0.026 0.000 1.241 255 G CA -0.072 45.040 45.100 0.020 0.000 0.923 255 G HN 0.215 nan 8.290 nan 0.000 0.548 256 T N -3.773 110.800 114.554 0.033 0.000 2.903 256 T HA 0.576 4.930 4.350 0.007 0.000 0.299 256 T C -1.175 173.563 174.700 0.064 0.000 1.093 256 T CA -0.759 61.368 62.100 0.044 0.000 1.002 256 T CB 2.050 70.942 68.868 0.039 0.000 1.127 256 T HN 0.681 nan 8.240 nan 0.000 0.488 257 V N 2.113 122.079 119.914 0.086 0.000 2.419 257 V HA 0.556 4.680 4.120 0.007 0.000 0.287 257 V C -0.605 175.592 176.094 0.171 0.000 1.017 257 V CA -0.564 61.824 62.300 0.146 0.000 0.844 257 V CB 1.101 33.015 31.823 0.153 0.000 1.011 257 V HN 1.002 nan 8.190 nan 0.000 0.429 258 E N 2.529 122.802 120.200 0.121 0.000 2.293 258 E HA 0.416 4.771 4.350 0.007 0.000 0.270 258 E C -0.876 175.523 176.600 -0.335 0.000 0.879 258 E CA -0.761 55.624 56.400 -0.024 0.000 0.756 258 E CB 2.992 32.679 29.700 -0.021 0.000 1.208 258 E HN 0.734 nan 8.360 nan 0.000 0.428 259 E N 1.988 121.842 120.200 -0.578 0.000 2.338 259 E HA 0.229 4.583 4.350 0.007 0.000 0.272 259 E C -1.027 175.334 176.600 -0.398 0.000 1.029 259 E CA -0.367 55.482 56.400 -0.918 0.000 0.872 259 E CB 0.978 30.284 29.700 -0.658 0.000 1.015 259 E HN 0.117 nan 8.360 nan 0.000 0.417 260 V N 4.806 124.521 119.914 -0.333 0.000 2.630 260 V HA 0.546 4.670 4.120 0.007 0.000 0.305 260 V C -0.262 175.704 176.094 -0.214 0.000 1.046 260 V CA -0.229 61.945 62.300 -0.210 0.000 0.934 260 V CB 1.585 33.292 31.823 -0.194 0.000 1.003 260 V HN 0.906 nan 8.190 nan 0.000 0.451 261 K N 0.000 120.296 120.400 -0.173 0.000 2.780 261 K HA 0.000 4.324 4.320 0.007 0.000 0.191 261 K CA 0.000 56.192 56.287 -0.158 0.000 0.838 261 K CB 0.000 32.395 32.500 -0.175 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543