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 1nia_1_C DATA FIRST_RESID 8 DATA SEQUENCE DISTLPRVKV DLVKPPFVHA HDQVAKTGPR VVEFTMTIEE KKLVIDREGT DATA SEQUENCE EIHAMTFNGS VPGPLMVVHE NDYVELRLIN PDTNTLLHNI DFHAATGALG DATA SEQUENCE GGALTQVNPG EETTLRFKAT KPGVFVYHCA PEGMVPWHVT SGMNGAIMVL DATA SEQUENCE PRDGLKDEKG QPLTYDKIYY VGEQDFYVPK DEAGNYKKYE TPGEAYEDAV DATA SEQUENCE KAMRTLTPTH IVFNGAVGAL TGDHALTAAV GERVLVVHSQ ANRDTRPHLI DATA SEQUENCE GGHGDYVWAT GKFRNPPDLD QETWLIPGGT AGAAFYTFRQ PGVYAYVNHN DATA SEQUENCE LIEAFELGAA GHFKVTGEWN DDLMTSVVKP ASM 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.238 176.300 -0.103 0.000 2.045 8 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 8 D CB 0.000 nan 40.800 nan 0.000 0.688 9 I N 2.875 123.339 120.570 -0.176 0.000 2.226 9 I HA -0.093 4.077 4.170 0.001 0.000 0.245 9 I C 3.010 179.023 176.117 -0.173 0.000 1.100 9 I CA 2.524 63.658 61.300 -0.276 0.000 1.374 9 I CB -1.536 36.229 38.000 -0.392 0.000 1.057 9 I HN 0.535 nan 8.210 nan 0.000 0.413 10 S N 0.518 116.143 115.700 -0.126 0.000 2.413 10 S HA -0.225 4.245 4.470 0.001 0.000 0.237 10 S C 1.703 176.260 174.600 -0.071 0.000 1.044 10 S CA 2.042 60.188 58.200 -0.089 0.000 1.024 10 S CB -1.349 61.810 63.200 -0.068 0.000 0.829 10 S HN 0.532 nan 8.310 nan 0.000 0.475 11 T N 1.654 116.169 114.554 -0.065 0.000 3.107 11 T HA 0.384 4.735 4.350 0.001 0.000 0.249 11 T C 0.435 175.109 174.700 -0.044 0.000 1.096 11 T CA -0.063 62.009 62.100 -0.047 0.000 1.012 11 T CB -0.244 68.603 68.868 -0.036 0.000 0.977 11 T HN 0.288 nan 8.240 nan 0.000 0.527 12 L N 3.105 124.293 121.223 -0.059 0.000 2.375 12 L HA 0.353 4.694 4.340 0.001 0.000 0.271 12 L C -1.830 175.014 176.870 -0.042 0.000 1.107 12 L CA -2.310 52.504 54.840 -0.043 0.000 0.806 12 L CB 0.626 42.654 42.059 -0.050 0.000 1.146 12 L HN -0.048 nan 8.230 nan 0.000 0.447 13 P HA 0.175 nan 4.420 nan 0.000 0.276 13 P C -1.307 175.971 177.300 -0.037 0.000 1.235 13 P CA -0.235 62.846 63.100 -0.031 0.000 0.772 13 P CB 0.623 32.309 31.700 -0.023 0.000 0.871 14 R N 1.476 121.947 120.500 -0.049 0.000 2.514 14 R HA 0.670 5.011 4.340 0.001 0.000 0.301 14 R C -0.814 175.443 176.300 -0.073 0.000 0.962 14 R CA -1.131 54.931 56.100 -0.064 0.000 0.882 14 R CB 2.201 32.459 30.300 -0.070 0.000 1.143 14 R HN 0.288 nan 8.270 nan 0.000 0.452 15 V N 3.052 122.906 119.914 -0.099 0.000 2.525 15 V HA 0.338 4.458 4.120 0.001 0.000 0.299 15 V C -1.159 174.820 176.094 -0.191 0.000 1.034 15 V CA -0.867 61.364 62.300 -0.115 0.000 0.863 15 V CB 1.807 33.577 31.823 -0.088 0.000 0.999 15 V HN 0.626 nan 8.190 nan 0.000 0.423 16 K N 5.094 125.389 120.400 -0.175 0.000 2.172 16 K HA 0.663 4.983 4.320 0.001 0.000 0.276 16 K C -1.114 175.327 176.600 -0.265 0.000 1.013 16 K CA -0.150 56.002 56.287 -0.225 0.000 0.913 16 K CB 1.620 34.035 32.500 -0.141 0.000 1.055 16 K HN 0.698 nan 8.250 nan 0.000 0.461 17 V N 3.657 123.324 119.914 -0.411 0.000 2.588 17 V HA 0.465 4.585 4.120 0.001 0.000 0.304 17 V C -1.499 174.454 176.094 -0.236 0.000 1.042 17 V CA -0.702 61.364 62.300 -0.390 0.000 0.877 17 V CB 1.781 33.211 31.823 -0.656 0.000 0.996 17 V HN 0.868 nan 8.190 nan 0.000 0.425 18 D N 6.939 127.272 120.400 -0.111 0.000 2.339 18 D HA 0.340 4.981 4.640 0.001 0.000 0.241 18 D C 0.227 176.560 176.300 0.054 0.000 1.183 18 D CA 0.155 54.150 54.000 -0.008 0.000 0.859 18 D CB 1.648 42.455 40.800 0.012 0.000 1.067 18 D HN 0.532 nan 8.370 nan 0.000 0.484 19 L N 1.603 122.897 121.223 0.118 0.000 2.483 19 L HA 0.129 4.469 4.340 0.001 0.000 0.275 19 L C 0.387 177.379 176.870 0.202 0.000 1.220 19 L CA -0.165 54.797 54.840 0.203 0.000 0.833 19 L CB 0.556 42.748 42.059 0.222 0.000 1.102 19 L HN 0.024 nan 8.230 nan 0.000 0.490 20 V N 1.676 121.746 119.914 0.260 0.000 2.815 20 V HA 0.299 4.419 4.120 0.001 0.000 0.314 20 V C -0.002 176.245 176.094 0.256 0.000 1.064 20 V CA -0.998 61.448 62.300 0.243 0.000 0.952 20 V CB 1.891 33.881 31.823 0.279 0.000 1.020 20 V HN 0.638 nan 8.190 nan 0.000 0.439 21 K N 3.601 124.145 120.400 0.239 0.000 2.298 21 K HA 0.334 4.654 4.320 0.001 0.000 0.280 21 K C -2.496 174.264 176.600 0.267 0.000 1.032 21 K CA -1.286 55.137 56.287 0.225 0.000 0.958 21 K CB 1.039 33.648 32.500 0.182 0.000 0.978 21 K HN 0.348 nan 8.250 nan 0.000 0.472 22 P HA -0.006 nan 4.420 nan 0.000 0.271 22 P C -2.222 175.069 177.300 -0.015 0.000 1.233 22 P CA -1.018 62.138 63.100 0.094 0.000 0.789 22 P CB 0.254 31.949 31.700 -0.009 0.000 0.951 23 P HA -0.008 nan 4.420 nan 0.000 0.242 23 P C -0.286 176.867 177.300 -0.245 0.000 1.197 23 P CA 0.663 63.568 63.100 -0.326 0.000 0.765 23 P CB -0.085 31.307 31.700 -0.513 0.000 0.936 24 F N -0.119 119.954 119.950 0.204 0.000 2.378 24 F HA 0.289 4.816 4.527 0.001 0.000 0.319 24 F C 1.087 176.998 175.800 0.184 0.000 1.155 24 F CA -0.655 57.462 58.000 0.196 0.000 1.157 24 F CB 0.385 39.483 39.000 0.163 0.000 1.252 24 F HN -0.370 nan 8.300 nan 0.000 0.550 25 V N 0.466 120.579 119.914 0.332 0.000 2.789 25 V HA 0.235 4.355 4.120 0.001 0.000 0.311 25 V C -0.076 176.169 176.094 0.252 0.000 1.073 25 V CA -1.141 61.296 62.300 0.228 0.000 0.921 25 V CB 1.597 33.497 31.823 0.129 0.000 1.009 25 V HN 0.837 nan 8.190 nan 0.000 0.426 26 H N 2.580 121.812 119.070 0.270 0.000 2.836 26 H HA 0.503 5.060 4.556 0.001 0.000 0.368 26 H C 0.192 175.692 175.328 0.288 0.000 1.164 26 H CA 0.031 56.227 56.048 0.246 0.000 1.425 26 H CB 0.934 30.839 29.762 0.238 0.000 1.414 26 H HN 0.805 nan 8.280 nan 0.000 0.614 27 A N 2.412 125.436 122.820 0.339 0.000 2.498 27 A HA 0.312 4.633 4.320 0.001 0.000 0.239 27 A C -0.389 177.358 177.584 0.272 0.000 1.068 27 A CA 0.470 52.600 52.037 0.156 0.000 0.766 27 A CB -0.630 18.431 19.000 0.101 0.000 1.003 27 A HN 1.034 nan 8.150 nan 0.000 0.497 28 H N -1.161 117.983 119.070 0.123 0.000 2.967 28 H HA 0.652 5.208 4.556 0.001 0.000 0.318 28 H C -1.833 173.554 175.328 0.099 0.000 1.375 28 H CA -1.065 55.062 56.048 0.132 0.000 1.132 28 H CB 0.754 30.560 29.762 0.072 0.000 1.848 28 H HN 0.394 nan 8.280 nan 0.000 0.524 29 D N 0.454 121.009 120.400 0.259 0.000 2.185 29 D HA 0.151 4.792 4.640 0.001 0.000 0.247 29 D C 0.414 176.908 176.300 0.323 0.000 1.027 29 D CA -0.487 53.620 54.000 0.178 0.000 0.861 29 D CB 2.427 43.309 40.800 0.137 0.000 1.202 29 D HN 0.684 nan 8.370 nan 0.000 0.453 30 Q N 0.048 119.933 119.800 0.142 0.000 2.062 30 Q HA 0.056 4.396 4.340 0.001 0.000 0.196 30 Q C 0.305 176.439 176.000 0.223 0.000 0.967 30 Q CA 0.723 56.596 55.803 0.116 0.000 0.832 30 Q CB 0.442 29.095 28.738 -0.141 0.000 0.899 30 Q HN 0.232 nan 8.270 nan 0.000 0.442 31 V N 1.349 121.322 119.914 0.099 0.000 2.394 31 V HA 0.394 4.515 4.120 0.001 0.000 0.282 31 V C -0.293 175.755 176.094 -0.076 0.000 1.031 31 V CA -0.799 61.519 62.300 0.030 0.000 0.881 31 V CB 1.208 33.016 31.823 -0.026 0.000 0.982 31 V HN 0.209 nan 8.190 nan 0.000 0.451 32 A N 4.387 127.039 122.820 -0.280 0.000 2.492 32 A HA 0.313 4.633 4.320 0.001 0.000 0.254 32 A C 0.864 178.325 177.584 -0.205 0.000 1.091 32 A CA -0.068 51.693 52.037 -0.459 0.000 0.768 32 A CB -0.008 18.628 19.000 -0.607 0.000 1.028 32 A HN 0.943 nan 8.150 nan 0.000 0.498 33 K N 0.886 121.194 120.400 -0.152 0.000 2.374 33 K HA 0.107 4.427 4.320 0.001 0.000 0.196 33 K C 0.564 177.119 176.600 -0.075 0.000 1.023 33 K CA 0.877 57.111 56.287 -0.088 0.000 1.103 33 K CB 0.366 32.832 32.500 -0.058 0.000 0.848 33 K HN 0.886 nan 8.250 nan 0.000 0.528 34 T N -3.838 110.661 114.554 -0.093 0.000 2.804 34 T HA 0.591 4.942 4.350 0.001 0.000 0.290 34 T C 0.567 175.226 174.700 -0.068 0.000 1.099 34 T CA -0.826 61.236 62.100 -0.064 0.000 1.011 34 T CB 1.538 70.379 68.868 -0.046 0.000 1.291 34 T HN 0.023 nan 8.240 nan 0.000 0.523 35 G N 0.200 108.976 108.800 -0.039 0.000 2.494 35 G HA2 0.604 4.565 3.960 0.001 0.000 0.270 35 G HA3 0.604 4.565 3.960 0.001 0.000 0.270 35 G C -2.534 172.360 174.900 -0.011 0.000 1.423 35 G CA -1.467 43.617 45.100 -0.026 0.000 1.055 35 G HN 0.719 nan 8.290 nan 0.000 0.536 36 P HA 0.212 nan 4.420 nan 0.000 0.267 36 P C -0.290 177.049 177.300 0.066 0.000 1.200 36 P CA 0.420 63.549 63.100 0.048 0.000 0.772 36 P CB 0.557 32.311 31.700 0.089 0.000 0.855 37 R N 0.693 121.242 120.500 0.082 0.000 2.855 37 R HA 0.626 4.966 4.340 0.001 0.000 0.266 37 R C -1.354 175.005 176.300 0.097 0.000 1.034 37 R CA -1.172 54.966 56.100 0.064 0.000 0.944 37 R CB 1.667 31.984 30.300 0.027 0.000 1.219 37 R HN 0.118 nan 8.270 nan 0.000 0.474 38 V N 2.379 122.314 119.914 0.034 0.000 2.328 38 V HA 0.267 4.388 4.120 0.001 0.000 0.278 38 V C -0.341 175.720 176.094 -0.056 0.000 1.021 38 V CA -0.665 61.642 62.300 0.010 0.000 0.838 38 V CB 1.467 33.260 31.823 -0.051 0.000 0.999 38 V HN 0.399 nan 8.190 nan 0.000 0.447 39 V N 5.091 124.961 119.914 -0.075 0.000 2.370 39 V HA 0.406 4.526 4.120 0.001 0.000 0.279 39 V C 0.116 176.033 176.094 -0.294 0.000 1.029 39 V CA -0.679 61.498 62.300 -0.204 0.000 0.870 39 V CB 1.374 33.108 31.823 -0.149 0.000 0.984 39 V HN 0.890 nan 8.190 nan 0.000 0.451 40 E N 4.309 124.267 120.200 -0.403 0.000 2.175 40 E HA 0.658 5.009 4.350 0.001 0.000 0.278 40 E C -1.443 174.857 176.600 -0.500 0.000 0.969 40 E CA -0.299 55.918 56.400 -0.305 0.000 0.796 40 E CB 1.782 31.373 29.700 -0.181 0.000 1.104 40 E HN 0.533 nan 8.360 nan 0.000 0.395 41 F N 0.335 120.236 119.950 -0.081 0.000 2.588 41 F HA 0.431 4.959 4.527 0.001 0.000 0.314 41 F C 0.067 175.844 175.800 -0.038 0.000 1.069 41 F CA -0.713 57.246 58.000 -0.069 0.000 0.931 41 F CB 2.492 41.450 39.000 -0.071 0.000 1.260 41 F HN 0.168 nan 8.300 nan 0.000 0.465 42 T N 3.598 118.259 114.554 0.179 0.000 2.848 42 T HA 0.639 4.989 4.350 0.001 0.000 0.285 42 T C -0.667 174.102 174.700 0.116 0.000 0.995 42 T CA -0.646 61.522 62.100 0.112 0.000 0.970 42 T CB 1.178 70.086 68.868 0.067 0.000 0.976 42 T HN 0.382 nan 8.240 nan 0.000 0.441 43 M N 2.508 122.169 119.600 0.103 0.000 2.327 43 M HA 0.375 4.855 4.480 0.001 0.000 0.298 43 M C -0.748 175.628 176.300 0.127 0.000 1.065 43 M CA -0.670 54.699 55.300 0.115 0.000 0.916 43 M CB 2.531 35.185 32.600 0.091 0.000 1.630 43 M HN 0.463 nan 8.290 nan 0.000 0.442 44 T N 3.984 118.610 114.554 0.120 0.000 2.771 44 T HA 0.582 4.933 4.350 0.001 0.000 0.281 44 T C 0.057 174.804 174.700 0.078 0.000 0.982 44 T CA -0.474 61.681 62.100 0.091 0.000 0.978 44 T CB 0.906 69.814 68.868 0.066 0.000 0.930 44 T HN 0.451 nan 8.240 nan 0.000 0.447 45 I N 3.282 123.872 120.570 0.033 0.000 2.496 45 I HA 0.245 4.416 4.170 0.001 0.000 0.285 45 I C 0.560 176.615 176.117 -0.103 0.000 1.080 45 I CA 0.010 61.248 61.300 -0.102 0.000 1.404 45 I CB 0.595 38.470 38.000 -0.209 0.000 1.403 45 I HN 0.557 nan 8.210 nan 0.000 0.539 46 E N 5.837 125.951 120.200 -0.143 0.000 2.265 46 E HA 0.304 4.655 4.350 0.001 0.000 0.262 46 E C -1.305 175.225 176.600 -0.118 0.000 0.889 46 E CA -0.639 55.708 56.400 -0.088 0.000 0.789 46 E CB 1.793 31.471 29.700 -0.037 0.000 1.221 46 E HN 0.505 nan 8.360 nan 0.000 0.414 47 E N 3.762 123.916 120.200 -0.076 0.000 2.167 47 E HA 0.273 4.624 4.350 0.001 0.000 0.284 47 E C -0.503 176.095 176.600 -0.004 0.000 1.016 47 E CA -0.358 56.010 56.400 -0.053 0.000 0.817 47 E CB 0.994 30.690 29.700 -0.007 0.000 1.080 47 E HN 0.353 nan 8.360 nan 0.000 0.397 48 K N 1.579 121.976 120.400 -0.005 0.000 2.575 48 K HA 0.416 4.736 4.320 0.001 0.000 0.279 48 K C -0.975 175.599 176.600 -0.044 0.000 0.969 48 K CA -1.088 55.200 56.287 0.002 0.000 0.868 48 K CB 1.510 33.998 32.500 -0.020 0.000 1.457 48 K HN 0.050 nan 8.250 nan 0.000 0.426 49 K N 0.957 121.303 120.400 -0.091 0.000 2.270 49 K HA 0.347 4.668 4.320 0.001 0.000 0.276 49 K C -0.973 175.527 176.600 -0.167 0.000 1.023 49 K CA -0.574 55.580 56.287 -0.223 0.000 0.955 49 K CB 0.600 32.950 32.500 -0.250 0.000 0.975 49 K HN 0.413 nan 8.250 nan 0.000 0.471 50 L N 2.328 123.426 121.223 -0.209 0.000 2.431 50 L HA 0.294 4.634 4.340 0.001 0.000 0.266 50 L C -1.334 175.403 176.870 -0.221 0.000 0.978 50 L CA -0.722 54.009 54.840 -0.183 0.000 0.822 50 L CB 2.298 44.246 42.059 -0.185 0.000 1.310 50 L HN 0.272 nan 8.230 nan 0.000 0.409 51 V N 5.409 125.219 119.914 -0.174 0.000 2.364 51 V HA 0.257 4.378 4.120 0.001 0.000 0.272 51 V C 1.080 177.058 176.094 -0.194 0.000 1.036 51 V CA -0.194 62.000 62.300 -0.178 0.000 0.880 51 V CB 1.180 32.934 31.823 -0.114 0.000 0.991 51 V HN 0.762 nan 8.190 nan 0.000 0.460 52 I N 0.447 120.849 120.570 -0.281 0.000 3.860 52 I HA 0.363 4.533 4.170 0.001 0.000 0.319 52 I C 0.259 176.287 176.117 -0.149 0.000 1.279 52 I CA 0.048 61.184 61.300 -0.273 0.000 1.220 52 I CB 0.275 37.960 38.000 -0.524 0.000 1.027 52 I HN 0.662 nan 8.210 nan 0.000 0.428 53 D N -0.216 120.120 120.400 -0.106 0.000 2.610 53 D HA 0.284 4.925 4.640 0.001 0.000 0.271 53 D C 0.491 176.789 176.300 -0.003 0.000 1.174 53 D CA -0.851 53.146 54.000 -0.004 0.000 0.949 53 D CB 1.049 41.911 40.800 0.103 0.000 1.430 53 D HN -0.270 nan 8.370 nan 0.000 0.467 54 R N -0.336 120.175 120.500 0.018 0.000 2.148 54 R HA 0.051 4.391 4.340 0.001 0.000 0.227 54 R C 1.142 177.455 176.300 0.021 0.000 1.103 54 R CA 1.068 57.177 56.100 0.015 0.000 0.983 54 R CB -0.172 30.139 30.300 0.019 0.000 0.874 54 R HN 0.537 nan 8.270 nan 0.000 0.451 55 E N -0.409 119.815 120.200 0.040 0.000 2.494 55 E HA 0.065 4.416 4.350 0.001 0.000 0.193 55 E C 0.507 177.130 176.600 0.038 0.000 1.074 55 E CA 0.489 56.920 56.400 0.051 0.000 0.867 55 E CB 0.313 30.070 29.700 0.094 0.000 0.924 55 E HN 0.504 nan 8.360 nan 0.000 0.502 56 G N 2.024 110.829 108.800 0.007 0.000 2.143 56 G HA2 -0.272 3.689 3.960 0.001 0.000 0.248 56 G HA3 -0.272 3.689 3.960 0.001 0.000 0.248 56 G C 0.414 175.292 174.900 -0.037 0.000 0.991 56 G CA 0.468 45.558 45.100 -0.017 0.000 0.689 56 G HN 0.239 nan 8.290 nan 0.000 0.522 57 T N 0.539 115.065 114.554 -0.048 0.000 2.902 57 T HA 0.403 4.753 4.350 0.001 0.000 0.301 57 T C 0.221 174.795 174.700 -0.209 0.000 1.012 57 T CA 0.863 62.891 62.100 -0.120 0.000 1.151 57 T CB 1.618 70.331 68.868 -0.258 0.000 0.946 57 T HN 0.492 nan 8.240 nan 0.000 0.542 58 E N 2.233 122.321 120.200 -0.188 0.000 2.238 58 E HA 0.663 5.013 4.350 0.001 0.000 0.267 58 E C -0.649 175.810 176.600 -0.234 0.000 0.887 58 E CA -0.860 55.410 56.400 -0.217 0.000 0.769 58 E CB 1.106 30.709 29.700 -0.161 0.000 1.187 58 E HN 0.689 nan 8.360 nan 0.000 0.416 59 I N -0.659 119.731 120.570 -0.301 0.000 3.174 59 I HA 0.487 4.658 4.170 0.001 0.000 0.313 59 I C -1.187 174.752 176.117 -0.297 0.000 1.155 59 I CA -1.092 60.060 61.300 -0.248 0.000 0.977 59 I CB 2.126 39.920 38.000 -0.344 0.000 1.248 59 I HN 0.493 nan 8.210 nan 0.000 0.453 60 H N 2.532 121.578 119.070 -0.041 0.000 2.787 60 H HA 0.677 5.233 4.556 0.001 0.000 0.275 60 H C 0.078 175.348 175.328 -0.098 0.000 1.183 60 H CA -0.057 55.966 56.048 -0.043 0.000 1.290 60 H CB 1.104 30.873 29.762 0.013 0.000 1.438 60 H HN 0.793 nan 8.280 nan 0.000 0.487 61 A N 3.826 126.610 122.820 -0.060 0.000 2.322 61 A HA 0.496 4.817 4.320 0.001 0.000 0.269 61 A C -0.082 177.437 177.584 -0.107 0.000 1.094 61 A CA -0.554 51.440 52.037 -0.073 0.000 0.807 61 A CB 0.414 19.375 19.000 -0.065 0.000 1.047 61 A HN 0.711 nan 8.150 nan 0.000 0.487 62 M N 2.527 122.025 119.600 -0.170 0.000 2.078 62 M HA 0.339 4.819 4.480 0.001 0.000 0.320 62 M C -0.062 176.067 176.300 -0.286 0.000 0.969 62 M CA -0.256 54.879 55.300 -0.274 0.000 0.929 62 M CB 1.862 34.237 32.600 -0.375 0.000 1.504 62 M HN 0.877 nan 8.290 nan 0.000 0.419 63 T N -0.673 113.712 114.554 -0.283 0.000 2.942 63 T HA 0.730 5.081 4.350 0.001 0.000 0.289 63 T C -0.820 173.698 174.700 -0.304 0.000 1.044 63 T CA -0.643 61.327 62.100 -0.216 0.000 1.023 63 T CB 1.437 70.266 68.868 -0.064 0.000 1.123 63 T HN 0.276 nan 8.240 nan 0.000 0.512 64 F N 1.865 121.819 119.950 0.007 0.000 2.388 64 F HA 0.485 5.012 4.527 0.001 0.000 0.358 64 F C 0.909 176.740 175.800 0.051 0.000 1.122 64 F CA -0.747 57.271 58.000 0.030 0.000 1.056 64 F CB 0.696 39.767 39.000 0.118 0.000 1.155 64 F HN 0.754 nan 8.300 nan 0.000 0.461 65 N N 2.262 121.081 118.700 0.199 0.000 2.782 65 N HA -0.192 4.548 4.740 0.001 0.000 0.251 65 N C 1.018 176.588 175.510 0.100 0.000 1.101 65 N CA 1.315 54.451 53.050 0.143 0.000 0.764 65 N CB -1.146 37.442 38.487 0.169 0.000 1.122 65 N HN 1.089 nan 8.380 nan 0.000 0.561 66 G N -2.364 106.473 108.800 0.061 0.000 2.162 66 G HA2 -0.274 3.687 3.960 0.001 0.000 0.260 66 G HA3 -0.274 3.687 3.960 0.001 0.000 0.260 66 G C 0.059 174.985 174.900 0.043 0.000 0.976 66 G CA 1.111 46.233 45.100 0.037 0.000 0.655 66 G HN 1.453 nan 8.290 nan 0.000 0.533 67 S N -1.729 114.014 115.700 0.071 0.000 2.634 67 S HA 0.827 5.297 4.470 0.001 0.000 0.296 67 S C -0.817 173.823 174.600 0.068 0.000 1.104 67 S CA -0.570 57.669 58.200 0.065 0.000 0.920 67 S CB 3.167 66.418 63.200 0.084 0.000 1.111 67 S HN 1.023 nan 8.310 nan 0.000 0.493 68 V N 3.011 122.951 119.914 0.043 0.000 2.447 68 V HA 0.509 4.630 4.120 0.001 0.000 0.292 68 V C -2.256 173.828 176.094 -0.016 0.000 1.021 68 V CA -1.587 60.736 62.300 0.038 0.000 0.850 68 V CB 1.504 33.374 31.823 0.079 0.000 1.005 68 V HN 0.856 nan 8.190 nan 0.000 0.426 69 P HA 0.292 nan 4.420 nan 0.000 0.279 69 P C 0.315 177.694 177.300 0.131 0.000 1.282 69 P CA -0.062 63.047 63.100 0.015 0.000 0.788 69 P CB 0.994 32.661 31.700 -0.054 0.000 1.139 70 G N 0.140 109.073 108.800 0.222 0.000 2.606 70 G HA2 0.324 4.284 3.960 0.001 0.000 0.252 70 G HA3 0.324 4.284 3.960 0.001 0.000 0.252 70 G C -2.265 172.843 174.900 0.347 0.000 1.206 70 G CA -1.070 44.236 45.100 0.344 0.000 0.861 70 G HN 0.423 nan 8.290 nan 0.000 0.561 71 P HA 0.052 nan 4.420 nan 0.000 0.269 71 P C -0.367 177.084 177.300 0.251 0.000 1.215 71 P CA -0.422 62.858 63.100 0.300 0.000 0.780 71 P CB 1.067 32.918 31.700 0.251 0.000 0.898 72 L N 3.245 124.558 121.223 0.150 0.000 2.319 72 L HA 0.271 4.612 4.340 0.001 0.000 0.280 72 L C 0.160 177.055 176.870 0.042 0.000 1.099 72 L CA 0.114 54.886 54.840 -0.113 0.000 0.828 72 L CB -0.117 41.739 42.059 -0.338 0.000 1.150 72 L HN 0.297 nan 8.230 nan 0.000 0.442 73 M N 5.074 124.668 119.600 -0.009 0.000 2.264 73 M HA 0.513 4.994 4.480 0.001 0.000 0.352 73 M C -0.952 175.367 176.300 0.033 0.000 1.173 73 M CA -0.552 54.716 55.300 -0.053 0.000 1.075 73 M CB 1.757 34.029 32.600 -0.546 0.000 1.621 73 M HN 0.309 nan 8.290 nan 0.000 0.457 74 V N 4.058 124.135 119.914 0.271 0.000 2.525 74 V HA 0.726 4.847 4.120 0.001 0.000 0.299 74 V C -0.395 175.804 176.094 0.176 0.000 1.034 74 V CA -0.721 61.580 62.300 0.000 0.000 0.863 74 V CB 1.645 33.183 31.823 -0.476 0.000 0.999 74 V HN 0.772 nan 8.190 nan 0.000 0.423 75 V N 1.099 121.038 119.914 0.042 0.000 3.156 75 V HA 0.707 4.827 4.120 0.001 0.000 0.310 75 V C -0.886 175.137 176.094 -0.118 0.000 1.234 75 V CA -0.813 61.522 62.300 0.059 0.000 1.065 75 V CB 2.492 34.373 31.823 0.098 0.000 1.088 75 V HN 0.785 nan 8.190 nan 0.000 0.451 76 H N 0.009 119.112 119.070 0.056 0.000 2.567 76 H HA 0.478 5.035 4.556 0.001 0.000 0.345 76 H C -0.477 174.860 175.328 0.015 0.000 1.169 76 H CA -0.289 55.784 56.048 0.041 0.000 1.227 76 H CB 2.097 31.878 29.762 0.031 0.000 1.607 76 H HN 0.936 nan 8.280 nan 0.000 0.534 77 E N 0.929 121.216 120.200 0.144 0.000 2.465 77 E HA -0.122 4.229 4.350 0.001 0.000 0.260 77 E C -0.248 176.365 176.600 0.021 0.000 0.980 77 E CA 0.463 56.907 56.400 0.072 0.000 0.927 77 E CB 0.122 29.871 29.700 0.082 0.000 0.934 77 E HN 0.760 nan 8.360 nan 0.000 0.459 78 N N 1.712 120.377 118.700 -0.059 0.000 2.984 78 N HA -0.171 4.570 4.740 0.001 0.000 0.227 78 N C -1.047 174.319 175.510 -0.241 0.000 0.903 78 N CA 0.835 53.796 53.050 -0.148 0.000 0.995 78 N CB -0.529 37.913 38.487 -0.075 0.000 1.065 78 N HN 0.525 nan 8.380 nan 0.000 0.585 79 D N -0.399 119.905 120.400 -0.159 0.000 2.358 79 D HA 0.215 4.855 4.640 0.001 0.000 0.244 79 D C -0.162 175.945 176.300 -0.323 0.000 1.163 79 D CA 0.423 54.351 54.000 -0.120 0.000 0.945 79 D CB 0.371 41.169 40.800 -0.004 0.000 1.152 79 D HN 0.069 nan 8.370 nan 0.000 0.451 80 Y N -0.393 119.830 120.300 -0.128 0.000 2.341 80 Y HA 0.359 4.910 4.550 0.001 0.000 0.337 80 Y C 0.166 175.884 175.900 -0.303 0.000 1.014 80 Y CA -0.815 57.156 58.100 -0.216 0.000 1.111 80 Y CB 1.441 39.811 38.460 -0.151 0.000 1.194 80 Y HN -0.073 nan 8.280 nan 0.000 0.462 81 V N 3.452 123.078 119.914 -0.481 0.000 2.407 81 V HA 0.264 4.385 4.120 0.001 0.000 0.278 81 V C -0.339 175.524 176.094 -0.385 0.000 1.037 81 V CA -0.826 61.157 62.300 -0.527 0.000 0.900 81 V CB 1.364 32.493 31.823 -1.156 0.000 0.983 81 V HN 0.733 nan 8.190 nan 0.000 0.459 82 E N 4.137 124.260 120.200 -0.128 0.000 2.141 82 E HA 0.517 4.868 4.350 0.001 0.000 0.259 82 E C -1.431 175.182 176.600 0.022 0.000 0.883 82 E CA -0.683 55.677 56.400 -0.066 0.000 0.744 82 E CB 1.542 31.208 29.700 -0.056 0.000 1.150 82 E HN 0.586 nan 8.360 nan 0.000 0.420 83 L N 4.643 125.881 121.223 0.025 0.000 2.305 83 L HA 0.457 4.797 4.340 0.001 0.000 0.284 83 L C -0.831 176.085 176.870 0.078 0.000 1.013 83 L CA -0.437 54.456 54.840 0.087 0.000 0.819 83 L CB 1.256 43.371 42.059 0.094 0.000 1.227 83 L HN 0.451 nan 8.230 nan 0.000 0.417 84 R N 4.947 125.494 120.500 0.078 0.000 2.198 84 R HA 0.482 4.822 4.340 0.001 0.000 0.339 84 R C -1.531 174.817 176.300 0.080 0.000 1.020 84 R CA -0.704 55.435 56.100 0.066 0.000 0.864 84 R CB 0.790 31.119 30.300 0.049 0.000 1.105 84 R HN 0.683 nan 8.270 nan 0.000 0.463 85 L N 6.854 128.129 121.223 0.087 0.000 2.287 85 L HA 0.486 4.827 4.340 0.001 0.000 0.287 85 L C -1.041 175.887 176.870 0.097 0.000 1.022 85 L CA -0.298 54.606 54.840 0.106 0.000 0.814 85 L CB 1.361 43.496 42.059 0.127 0.000 1.217 85 L HN 0.602 nan 8.230 nan 0.000 0.420 86 I N 4.697 125.325 120.570 0.096 0.000 2.378 86 I HA 0.369 4.539 4.170 0.001 0.000 0.291 86 I C -0.407 175.758 176.117 0.080 0.000 0.992 86 I CA -0.576 60.771 61.300 0.079 0.000 1.154 86 I CB 1.659 39.697 38.000 0.064 0.000 1.315 86 I HN 0.551 nan 8.210 nan 0.000 0.448 87 N N 8.655 127.403 118.700 0.080 0.000 2.800 87 N HA 0.346 5.087 4.740 0.001 0.000 0.240 87 N C -2.631 172.919 175.510 0.068 0.000 1.096 87 N CA -2.204 50.897 53.050 0.086 0.000 0.877 87 N CB 1.121 39.685 38.487 0.129 0.000 1.138 87 N HN 0.205 nan 8.380 nan 0.000 0.509 88 P HA 0.026 nan 4.420 nan 0.000 0.267 88 P C -0.030 177.296 177.300 0.042 0.000 1.201 88 P CA 0.060 63.185 63.100 0.042 0.000 0.775 88 P CB 0.891 32.611 31.700 0.034 0.000 0.854 89 D N -0.455 119.965 120.400 0.035 0.000 2.384 89 D HA -0.144 4.497 4.640 0.001 0.000 0.222 89 D C 1.164 177.482 176.300 0.029 0.000 0.976 89 D CA 1.150 55.168 54.000 0.031 0.000 0.915 89 D CB -0.757 40.058 40.800 0.025 0.000 0.896 89 D HN 0.352 nan 8.370 nan 0.000 0.523 90 T N -3.238 111.333 114.554 0.030 0.000 3.043 90 T HA -0.033 4.318 4.350 0.001 0.000 0.263 90 T C 0.968 175.687 174.700 0.031 0.000 1.094 90 T CA -0.196 61.920 62.100 0.028 0.000 1.127 90 T CB -0.257 68.626 68.868 0.025 0.000 0.905 90 T HN 0.018 nan 8.240 nan 0.000 0.490 91 N N 2.156 120.880 118.700 0.041 0.000 2.424 91 N HA 0.206 4.946 4.740 0.001 0.000 0.257 91 N C 1.343 176.879 175.510 0.043 0.000 1.250 91 N CA 0.670 53.752 53.050 0.054 0.000 0.946 91 N CB 1.365 39.910 38.487 0.097 0.000 1.175 91 N HN 0.497 nan 8.380 nan 0.000 0.477 92 T N -2.818 111.756 114.554 0.034 0.000 2.985 92 T HA 0.331 4.682 4.350 0.001 0.000 0.254 92 T C 0.701 175.389 174.700 -0.019 0.000 1.021 92 T CA 0.019 62.123 62.100 0.008 0.000 0.957 92 T CB 0.090 68.958 68.868 -0.001 0.000 1.047 92 T HN 0.218 nan 8.240 nan 0.000 0.511 93 L N 1.346 122.538 121.223 -0.051 0.000 2.322 93 L HA 0.687 5.028 4.340 0.001 0.000 0.269 93 L C -0.467 176.214 176.870 -0.315 0.000 1.012 93 L CA -1.638 53.090 54.840 -0.187 0.000 0.815 93 L CB 2.012 43.893 42.059 -0.296 0.000 1.295 93 L HN 0.122 nan 8.230 nan 0.000 0.438 94 L N 0.847 121.901 121.223 -0.282 0.000 2.371 94 L HA 0.423 4.763 4.340 0.001 0.000 0.272 94 L C -0.621 176.008 176.870 -0.401 0.000 1.124 94 L CA 0.391 55.104 54.840 -0.212 0.000 0.816 94 L CB 0.329 42.320 42.059 -0.114 0.000 1.129 94 L HN 0.454 nan 8.230 nan 0.000 0.448 95 H N 2.649 121.740 119.070 0.034 0.000 2.960 95 H HA 0.597 5.154 4.556 0.001 0.000 0.338 95 H C -0.976 174.377 175.328 0.043 0.000 1.261 95 H CA -0.733 55.336 56.048 0.034 0.000 1.136 95 H CB 1.947 31.732 29.762 0.038 0.000 1.875 95 H HN 0.829 nan 8.280 nan 0.000 0.550 96 N N 0.244 119.078 118.700 0.224 0.000 3.449 96 N HA 0.373 5.113 4.740 0.001 0.000 0.312 96 N C -1.516 174.132 175.510 0.230 0.000 1.582 96 N CA -0.649 52.504 53.050 0.172 0.000 0.850 96 N CB 1.920 40.460 38.487 0.089 0.000 1.822 96 N HN 0.640 nan 8.380 nan 0.000 0.577 97 I N -0.741 119.904 120.570 0.125 0.000 2.775 97 I HA 0.386 4.557 4.170 0.001 0.000 0.295 97 I C -1.979 174.083 176.117 -0.092 0.000 1.287 97 I CA -0.458 60.845 61.300 0.005 0.000 1.029 97 I CB 2.049 39.945 38.000 -0.173 0.000 1.282 97 I HN 0.639 nan 8.210 nan 0.000 0.426 98 D N 6.683 126.928 120.400 -0.257 0.000 2.593 98 D HA 0.380 5.021 4.640 0.001 0.000 0.251 98 D C -1.732 174.336 176.300 -0.387 0.000 1.140 98 D CA -0.056 53.794 54.000 -0.251 0.000 0.855 98 D CB 1.127 41.743 40.800 -0.305 0.000 1.267 98 D HN 0.202 nan 8.370 nan 0.000 0.532 99 F N 2.373 122.165 119.950 -0.264 0.000 2.415 99 F HA 0.305 4.832 4.527 0.001 0.000 0.348 99 F C 1.785 177.472 175.800 -0.189 0.000 1.119 99 F CA -0.559 57.272 58.000 -0.283 0.000 1.069 99 F CB 1.514 40.155 39.000 -0.598 0.000 1.124 99 F HN 0.513 nan 8.300 nan 0.000 0.472 100 H N 1.726 120.771 119.070 -0.042 0.000 2.546 100 H HA 0.009 4.566 4.556 0.001 0.000 0.277 100 H C 1.668 176.811 175.328 -0.308 0.000 1.004 100 H CA 0.511 56.545 56.048 -0.024 0.000 1.231 100 H CB 0.519 30.409 29.762 0.213 0.000 1.382 100 H HN 0.739 nan 8.280 nan 0.000 0.580 101 A N 0.866 123.376 122.820 -0.517 0.000 2.178 101 A HA 0.347 4.668 4.320 0.001 0.000 0.211 101 A C 1.283 178.463 177.584 -0.673 0.000 1.157 101 A CA 0.368 51.709 52.037 -1.159 0.000 0.780 101 A CB 0.107 18.555 19.000 -0.919 0.000 0.828 101 A HN 0.287 nan 8.150 nan 0.000 0.476 102 A N -0.662 121.758 122.820 -0.666 0.000 2.294 102 A HA 0.630 4.950 4.320 0.001 0.000 0.330 102 A C -0.061 177.342 177.584 -0.301 0.000 1.133 102 A CA -0.240 51.411 52.037 -0.642 0.000 0.836 102 A CB 0.481 18.784 19.000 -1.160 0.000 1.190 102 A HN 0.136 nan 8.150 nan 0.000 0.492 103 T N 0.873 115.320 114.554 -0.177 0.000 2.770 103 T HA 0.668 5.018 4.350 0.001 0.000 0.283 103 T C 0.242 174.903 174.700 -0.065 0.000 0.988 103 T CA 0.654 62.697 62.100 -0.096 0.000 0.957 103 T CB 0.863 69.700 68.868 -0.051 0.000 0.930 103 T HN 2.198 nan 8.240 nan 0.000 0.443 104 G N 2.017 110.784 108.800 -0.055 0.000 2.612 104 G HA2 0.369 4.329 3.960 0.001 0.000 0.686 104 G HA3 0.369 4.329 3.960 0.001 0.000 0.686 104 G C 0.234 175.114 174.900 -0.032 0.000 1.274 104 G CA -0.351 44.729 45.100 -0.032 0.000 0.849 104 G HN 1.819 nan 8.290 nan 0.000 0.595 105 A N -0.900 121.911 122.820 -0.014 0.000 2.596 105 A HA 0.159 4.480 4.320 0.001 0.000 0.300 105 A C 1.529 179.106 177.584 -0.011 0.000 1.495 105 A CA 1.391 53.424 52.037 -0.006 0.000 0.769 105 A CB -1.379 17.623 19.000 0.002 0.000 1.047 105 A HN 2.677 nan 8.150 nan 0.000 0.436 106 L N -3.294 117.921 121.223 -0.014 0.000 3.678 106 L HA -0.193 4.148 4.340 0.001 0.000 0.425 106 L C 1.727 178.581 176.870 -0.026 0.000 1.240 106 L CA 2.090 56.922 54.840 -0.012 0.000 0.876 106 L CB -2.180 39.881 42.059 0.004 0.000 1.766 106 L HN 2.389 nan 8.230 nan 0.000 0.917 107 G N -1.846 106.922 108.800 -0.053 0.000 2.153 107 G HA2 0.096 4.057 3.960 0.001 0.000 0.252 107 G HA3 0.096 4.057 3.960 0.001 0.000 0.252 107 G C 1.662 176.522 174.900 -0.066 0.000 0.994 107 G CA 0.964 46.012 45.100 -0.086 0.000 0.698 107 G HN 2.031 nan 8.290 nan 0.000 0.521 108 G N -1.811 106.970 108.800 -0.031 0.000 2.259 108 G HA2 0.086 4.047 3.960 0.001 0.000 0.217 108 G HA3 0.086 4.047 3.960 0.001 0.000 0.217 108 G C 2.059 176.981 174.900 0.036 0.000 1.001 108 G CA 1.035 46.148 45.100 0.021 0.000 0.627 108 G HN 1.868 nan 8.290 nan 0.000 0.501 109 G N 1.128 109.936 108.800 0.014 0.000 2.475 109 G HA2 0.154 4.114 3.960 0.001 0.000 0.220 109 G HA3 0.154 4.114 3.960 0.001 0.000 0.220 109 G C 1.896 176.812 174.900 0.026 0.000 1.125 109 G CA 2.624 47.736 45.100 0.020 0.000 0.755 109 G HN 1.672 nan 8.290 nan 0.000 0.565 110 A N -0.536 122.296 122.820 0.020 0.000 2.119 110 A HA 0.318 4.639 4.320 0.001 0.000 0.217 110 A C 1.945 179.544 177.584 0.025 0.000 1.153 110 A CA 0.844 52.892 52.037 0.019 0.000 0.692 110 A CB -0.042 18.966 19.000 0.013 0.000 0.799 110 A HN 0.300 nan 8.150 nan 0.000 0.458 111 L N -0.882 120.361 121.223 0.033 0.000 2.664 111 L HA 0.118 4.459 4.340 0.001 0.000 0.233 111 L C 1.681 178.581 176.870 0.051 0.000 1.113 111 L CA 1.706 56.570 54.840 0.039 0.000 0.896 111 L CB 0.176 42.261 42.059 0.043 0.000 1.163 111 L HN 0.465 nan 8.230 nan 0.000 0.497 112 T N -4.559 110.030 114.554 0.059 0.000 3.182 112 T HA 0.220 4.571 4.350 0.001 0.000 0.277 112 T C 0.602 175.347 174.700 0.076 0.000 1.013 112 T CA -0.344 61.801 62.100 0.076 0.000 0.900 112 T CB -0.185 68.743 68.868 0.101 0.000 1.098 112 T HN 0.095 nan 8.240 nan 0.000 0.543 113 Q N 2.203 122.036 119.800 0.055 0.000 2.262 113 Q HA 0.421 4.762 4.340 0.001 0.000 0.272 113 Q C -0.303 175.728 176.000 0.050 0.000 1.076 113 Q CA -0.386 55.445 55.803 0.046 0.000 0.905 113 Q CB 0.918 29.669 28.738 0.021 0.000 1.182 113 Q HN 0.558 nan 8.270 nan 0.000 0.390 114 V N 0.490 120.445 119.914 0.068 0.000 2.588 114 V HA 0.533 4.653 4.120 0.001 0.000 0.304 114 V C -0.402 175.728 176.094 0.060 0.000 1.042 114 V CA -1.168 61.173 62.300 0.069 0.000 0.877 114 V CB 1.862 33.740 31.823 0.091 0.000 0.996 114 V HN 0.591 nan 8.190 nan 0.000 0.425 115 N N 3.333 122.057 118.700 0.039 0.000 2.458 115 N HA 0.530 5.271 4.740 0.001 0.000 0.271 115 N C -2.773 172.764 175.510 0.045 0.000 1.210 115 N CA -1.557 51.508 53.050 0.025 0.000 0.978 115 N CB 1.404 39.898 38.487 0.012 0.000 1.206 115 N HN 0.461 nan 8.380 nan 0.000 0.536 116 P HA 0.078 nan 4.420 nan 0.000 0.264 116 P C 0.566 177.889 177.300 0.038 0.000 1.193 116 P CA 0.772 63.901 63.100 0.049 0.000 0.763 116 P CB 0.301 32.024 31.700 0.037 0.000 0.810 117 G N 1.557 110.381 108.800 0.041 0.000 2.176 117 G HA2 -0.189 3.772 3.960 0.001 0.000 0.232 117 G HA3 -0.189 3.772 3.960 0.001 0.000 0.232 117 G C -0.091 174.829 174.900 0.035 0.000 0.986 117 G CA -0.301 44.819 45.100 0.034 0.000 0.643 117 G HN 0.540 nan 8.290 nan 0.000 0.522 118 E N 0.110 120.336 120.200 0.043 0.000 2.320 118 E HA 0.643 4.994 4.350 0.001 0.000 0.264 118 E C -0.082 176.550 176.600 0.052 0.000 0.923 118 E CA -0.598 55.828 56.400 0.043 0.000 0.796 118 E CB 1.581 31.306 29.700 0.041 0.000 1.262 118 E HN 0.584 nan 8.360 nan 0.000 0.428 119 E N -0.070 120.160 120.200 0.049 0.000 2.449 119 E HA 0.675 5.025 4.350 0.001 0.000 0.278 119 E C -1.237 175.394 176.600 0.052 0.000 0.992 119 E CA -0.820 55.613 56.400 0.056 0.000 0.807 119 E CB 2.511 32.240 29.700 0.049 0.000 1.350 119 E HN 0.341 nan 8.360 nan 0.000 0.462 120 T N -0.274 114.315 114.554 0.058 0.000 2.802 120 T HA 0.454 4.804 4.350 0.001 0.000 0.311 120 T C -1.626 173.108 174.700 0.057 0.000 1.405 120 T CA -0.448 61.684 62.100 0.054 0.000 1.016 120 T CB 2.078 70.981 68.868 0.059 0.000 1.352 120 T HN 0.477 nan 8.240 nan 0.000 0.498 121 T N 3.220 117.802 114.554 0.047 0.000 2.847 121 T HA 0.595 4.946 4.350 0.001 0.000 0.291 121 T C -1.039 173.689 174.700 0.046 0.000 0.998 121 T CA -0.449 61.678 62.100 0.044 0.000 0.967 121 T CB 0.948 69.832 68.868 0.026 0.000 0.954 121 T HN 0.542 nan 8.240 nan 0.000 0.441 122 L N 3.404 124.666 121.223 0.064 0.000 2.322 122 L HA 0.767 5.108 4.340 0.001 0.000 0.279 122 L C -0.166 176.738 176.870 0.056 0.000 1.036 122 L CA -0.521 54.366 54.840 0.078 0.000 0.807 122 L CB 1.214 43.349 42.059 0.127 0.000 1.226 122 L HN 0.559 nan 8.230 nan 0.000 0.433 123 R N 4.192 124.729 120.500 0.061 0.000 2.621 123 R HA 0.695 5.036 4.340 0.001 0.000 0.292 123 R C -1.871 174.499 176.300 0.116 0.000 0.969 123 R CA -0.588 55.523 56.100 0.018 0.000 0.887 123 R CB 1.352 31.653 30.300 0.000 0.000 1.180 123 R HN 0.675 nan 8.270 nan 0.000 0.450 124 F N 0.535 120.460 119.950 -0.041 0.000 2.619 124 F HA 0.479 5.006 4.527 0.001 0.000 0.308 124 F C -1.444 174.304 175.800 -0.086 0.000 1.097 124 F CA -1.210 56.748 58.000 -0.069 0.000 0.953 124 F CB 1.330 40.223 39.000 -0.178 0.000 1.287 124 F HN 0.307 nan 8.300 nan 0.000 0.446 125 K N 2.327 122.779 120.400 0.087 0.000 2.234 125 K HA 0.697 5.018 4.320 0.001 0.000 0.282 125 K C -0.319 176.261 176.600 -0.034 0.000 1.039 125 K CA -0.488 55.664 56.287 -0.225 0.000 0.928 125 K CB 1.258 33.599 32.500 -0.264 0.000 1.039 125 K HN 0.930 nan 8.250 nan 0.000 0.470 126 A N 3.803 126.527 122.820 -0.161 0.000 3.004 126 A HA 0.073 4.394 4.320 0.001 0.000 0.286 126 A C 1.014 178.564 177.584 -0.056 0.000 1.632 126 A CA -0.338 51.678 52.037 -0.036 0.000 1.339 126 A CB -0.619 18.339 19.000 -0.070 0.000 1.136 126 A HN 0.926 nan 8.150 nan 0.000 0.577 127 T N -1.268 113.260 114.554 -0.043 0.000 3.055 127 T HA 0.095 4.446 4.350 0.001 0.000 0.265 127 T C 0.638 175.352 174.700 0.022 0.000 1.111 127 T CA 0.858 62.941 62.100 -0.027 0.000 1.118 127 T CB -0.169 68.684 68.868 -0.025 0.000 0.909 127 T HN 0.505 nan 8.240 nan 0.000 0.501 128 K N 2.393 122.827 120.400 0.057 0.000 2.345 128 K HA 0.475 4.796 4.320 0.001 0.000 0.255 128 K C -3.002 173.746 176.600 0.247 0.000 0.934 128 K CA -2.475 53.903 56.287 0.151 0.000 0.801 128 K CB 2.314 34.944 32.500 0.216 0.000 1.137 128 K HN 0.076 nan 8.250 nan 0.000 0.424 129 P HA 0.342 nan 4.420 nan 0.000 0.284 129 P C -0.254 177.060 177.300 0.024 0.000 1.253 129 P CA -0.061 63.153 63.100 0.189 0.000 0.800 129 P CB 1.567 33.374 31.700 0.178 0.000 0.961 130 G N 0.660 109.372 108.800 -0.147 0.000 2.369 130 G HA2 0.269 4.229 3.960 0.001 0.000 0.307 130 G HA3 0.269 4.229 3.960 0.001 0.000 0.307 130 G C -1.146 173.318 174.900 -0.725 0.000 1.327 130 G CA -0.365 44.148 45.100 -0.978 0.000 0.963 130 G HN 0.500 nan 8.290 nan 0.000 0.590 131 V N -1.885 117.494 119.914 -0.892 0.000 2.472 131 V HA 0.918 5.039 4.120 0.001 0.000 0.290 131 V C -0.377 175.402 176.094 -0.525 0.000 1.037 131 V CA -0.925 61.116 62.300 -0.431 0.000 0.908 131 V CB 0.786 32.444 31.823 -0.275 0.000 0.985 131 V HN 0.786 nan 8.190 nan 0.000 0.454 132 F N 1.905 121.813 119.950 -0.069 0.000 2.593 132 F HA 0.755 5.283 4.527 0.001 0.000 0.320 132 F C 0.107 175.873 175.800 -0.056 0.000 1.060 132 F CA -1.070 56.927 58.000 -0.006 0.000 0.940 132 F CB 2.179 41.220 39.000 0.068 0.000 1.268 132 F HN 0.382 nan 8.300 nan 0.000 0.475 133 V N 1.651 121.620 119.914 0.091 0.000 2.617 133 V HA 0.381 4.502 4.120 0.001 0.000 0.298 133 V C -1.081 174.839 176.094 -0.290 0.000 1.048 133 V CA -0.612 61.581 62.300 -0.179 0.000 0.964 133 V CB 1.378 33.055 31.823 -0.243 0.000 1.004 133 V HN 0.637 nan 8.190 nan 0.000 0.466 134 Y N 2.558 122.671 120.300 -0.311 0.000 2.512 134 Y HA 0.897 5.447 4.550 0.001 0.000 0.348 134 Y C -0.645 175.061 175.900 -0.324 0.000 0.990 134 Y CA -1.453 56.314 58.100 -0.555 0.000 1.033 134 Y CB 1.324 39.209 38.460 -0.958 0.000 1.259 134 Y HN 0.874 nan 8.280 nan 0.000 0.461 135 H N 0.067 119.106 119.070 -0.053 0.000 2.967 135 H HA 0.526 5.083 4.556 0.001 0.000 0.318 135 H C -1.536 173.928 175.328 0.226 0.000 1.375 135 H CA -1.538 54.592 56.048 0.136 0.000 1.132 135 H CB 0.821 30.604 29.762 0.034 0.000 1.848 135 H HN 1.099 nan 8.280 nan 0.000 0.524 136 C N 1.527 121.139 119.300 0.520 0.000 2.601 136 C HA 0.799 5.260 4.460 0.001 0.000 0.409 136 C C 0.640 175.828 174.990 0.330 0.000 1.293 136 C CA 0.645 59.889 59.018 0.376 0.000 2.101 136 C CB -0.972 26.948 27.740 0.299 0.000 2.639 136 C HN 0.970 nan 8.230 nan 0.000 0.592 137 A N 6.608 129.527 122.820 0.165 0.000 3.422 137 A HA 0.518 4.839 4.320 0.001 0.000 0.271 137 A C -2.923 174.661 177.584 -0.001 0.000 1.104 137 A CA -0.673 51.439 52.037 0.125 0.000 0.899 137 A CB 0.144 19.258 19.000 0.190 0.000 1.309 137 A HN 0.718 nan 8.150 nan 0.000 0.580 138 P HA 0.290 nan 4.420 nan 0.000 0.276 138 P C -0.022 177.226 177.300 -0.086 0.000 1.235 138 P CA 0.003 63.000 63.100 -0.171 0.000 0.772 138 P CB 0.787 32.241 31.700 -0.412 0.000 0.871 139 E N 2.955 123.130 120.200 -0.041 0.000 2.729 139 E HA 0.166 4.517 4.350 0.001 0.000 0.246 139 E C 1.386 177.983 176.600 -0.006 0.000 0.984 139 E CA 1.808 58.202 56.400 -0.010 0.000 0.951 139 E CB -0.905 28.791 29.700 -0.006 0.000 0.914 139 E HN 0.719 nan 8.360 nan 0.000 0.509 140 G N 3.910 112.724 108.800 0.023 0.000 2.284 140 G HA2 -0.271 3.689 3.960 0.001 0.000 0.230 140 G HA3 -0.271 3.689 3.960 0.001 0.000 0.230 140 G C 0.558 175.518 174.900 0.099 0.000 1.021 140 G CA 0.343 45.470 45.100 0.045 0.000 0.619 140 G HN 0.650 nan 8.290 nan 0.000 0.510 141 M N 0.355 120.016 119.600 0.103 0.000 3.002 141 M HA 0.595 5.075 4.480 0.001 0.000 0.398 141 M C 1.201 177.658 176.300 0.262 0.000 1.366 141 M CA -0.445 55.017 55.300 0.270 0.000 0.824 141 M CB 0.698 33.535 32.600 0.395 0.000 1.414 141 M HN -0.059 nan 8.290 nan 0.000 0.501 142 V N 1.988 121.995 119.914 0.154 0.000 2.220 142 V HA -0.139 3.982 4.120 0.001 0.000 0.246 142 V C -0.099 176.109 176.094 0.189 0.000 1.049 142 V CA 2.287 64.671 62.300 0.140 0.000 1.003 142 V CB -1.887 30.004 31.823 0.113 0.000 0.634 142 V HN 0.414 nan 8.190 nan 0.000 0.444 143 P HA -0.230 nan 4.420 nan 0.000 0.216 143 P C 1.473 178.926 177.300 0.254 0.000 1.150 143 P CA 2.038 65.223 63.100 0.143 0.000 0.843 143 P CB -0.213 31.533 31.700 0.077 0.000 0.787 144 W N 1.189 122.582 121.300 0.155 0.000 2.358 144 W HA -0.139 4.521 4.660 0.001 0.000 0.303 144 W C 2.503 179.145 176.519 0.205 0.000 1.208 144 W CA 1.466 58.926 57.345 0.192 0.000 1.274 144 W CB -1.343 28.302 29.460 0.308 0.000 1.138 144 W HN 0.096 nan 8.180 nan 0.000 0.515 145 H N -1.307 117.778 119.070 0.025 0.000 2.357 145 H HA -0.119 4.437 4.556 0.001 0.000 0.301 145 H C 2.178 177.476 175.328 -0.050 0.000 1.082 145 H CA 1.921 57.886 56.048 -0.139 0.000 1.342 145 H CB -0.350 29.391 29.762 -0.034 0.000 1.389 145 H HN -0.022 nan 8.280 nan 0.000 0.511 146 V N 0.992 120.995 119.914 0.149 0.000 2.358 146 V HA -0.214 3.907 4.120 0.001 0.000 0.246 146 V C 2.711 178.831 176.094 0.043 0.000 1.047 146 V CA 2.179 64.517 62.300 0.064 0.000 1.035 146 V CB -0.715 31.088 31.823 -0.034 0.000 0.658 146 V HN 0.621 nan 8.190 nan 0.000 0.452 147 T N -3.195 111.419 114.554 0.099 0.000 3.113 147 T HA -0.049 4.302 4.350 0.001 0.000 0.263 147 T C 1.541 176.375 174.700 0.222 0.000 1.143 147 T CA 1.181 63.376 62.100 0.157 0.000 1.090 147 T CB -0.164 68.884 68.868 0.300 0.000 0.922 147 T HN 0.352 nan 8.240 nan 0.000 0.521 148 S N 0.489 116.261 115.700 0.120 0.000 2.631 148 S HA 0.463 4.934 4.470 0.001 0.000 0.217 148 S C 1.689 176.377 174.600 0.147 0.000 0.958 148 S CA 0.189 58.456 58.200 0.111 0.000 0.920 148 S CB -0.163 62.902 63.200 -0.224 0.000 0.776 148 S HN 0.952 nan 8.310 nan 0.000 0.517 149 G N 1.361 110.223 108.800 0.104 0.000 2.176 149 G HA2 -0.231 3.729 3.960 0.001 0.000 0.232 149 G HA3 -0.231 3.729 3.960 0.001 0.000 0.232 149 G C 0.207 175.111 174.900 0.006 0.000 0.986 149 G CA -0.180 44.956 45.100 0.060 0.000 0.643 149 G HN 0.464 nan 8.290 nan 0.000 0.522 150 M N 1.863 121.446 119.600 -0.028 0.000 3.436 150 M HA 0.344 4.824 4.480 0.001 0.000 0.240 150 M C 0.334 176.771 176.300 0.228 0.000 1.469 150 M CA 0.256 55.525 55.300 -0.051 0.000 1.622 150 M CB -0.633 31.837 32.600 -0.217 0.000 1.098 150 M HN 0.589 nan 8.290 nan 0.000 0.568 151 N N 0.011 118.859 118.700 0.247 0.000 2.710 151 N HA 0.873 5.614 4.740 0.001 0.000 0.257 151 N C -0.844 174.588 175.510 -0.129 0.000 1.327 151 N CA -0.906 52.222 53.050 0.130 0.000 0.861 151 N CB 1.459 39.963 38.487 0.027 0.000 1.532 151 N HN 0.193 nan 8.380 nan 0.000 0.499 152 G N -1.051 107.275 108.800 -0.789 0.000 2.731 152 G HA2 0.878 4.839 3.960 0.001 0.000 0.309 152 G HA3 0.878 4.839 3.960 0.001 0.000 0.309 152 G C -1.891 172.327 174.900 -1.137 0.000 1.273 152 G CA -0.359 44.128 45.100 -1.021 0.000 0.798 152 G HN 0.997 nan 8.290 nan 0.000 0.509 153 A N -0.860 121.492 122.820 -0.780 0.000 2.572 153 A HA 0.793 5.114 4.320 0.001 0.000 0.295 153 A C -1.553 175.992 177.584 -0.065 0.000 1.072 153 A CA -0.508 51.302 52.037 -0.378 0.000 0.691 153 A CB 1.660 20.419 19.000 -0.400 0.000 1.291 153 A HN 1.506 nan 8.150 nan 0.000 0.404 154 I N 1.590 122.229 120.570 0.114 0.000 2.498 154 I HA 0.675 4.846 4.170 0.001 0.000 0.290 154 I C -0.829 175.360 176.117 0.119 0.000 1.032 154 I CA -1.012 60.376 61.300 0.147 0.000 1.073 154 I CB 1.564 39.744 38.000 0.300 0.000 1.251 154 I HN 0.844 nan 8.210 nan 0.000 0.426 155 M N 8.339 127.952 119.600 0.022 0.000 2.149 155 M HA 0.483 4.963 4.480 0.001 0.000 0.342 155 M C -1.813 174.519 176.300 0.053 0.000 1.068 155 M CA -0.588 54.725 55.300 0.022 0.000 0.991 155 M CB 1.356 33.913 32.600 -0.072 0.000 1.596 155 M HN 0.413 nan 8.290 nan 0.000 0.439 156 V N 7.103 127.103 119.914 0.142 0.000 2.294 156 V HA 0.339 4.460 4.120 0.001 0.000 0.272 156 V C -0.052 176.123 176.094 0.135 0.000 1.027 156 V CA -0.604 61.771 62.300 0.124 0.000 0.823 156 V CB 0.779 32.728 31.823 0.211 0.000 1.030 156 V HN 0.839 nan 8.190 nan 0.000 0.457 157 L N 7.026 128.242 121.223 -0.011 0.000 2.397 157 L HA 0.378 4.718 4.340 0.001 0.000 0.271 157 L C -2.159 174.755 176.870 0.074 0.000 1.148 157 L CA -1.606 53.223 54.840 -0.018 0.000 0.825 157 L CB 1.286 43.202 42.059 -0.240 0.000 1.117 157 L HN 0.361 nan 8.230 nan 0.000 0.456 158 P HA 0.107 nan 4.420 nan 0.000 0.271 158 P C 0.036 177.436 177.300 0.166 0.000 1.218 158 P CA -0.194 62.966 63.100 0.100 0.000 0.780 158 P CB 0.533 32.253 31.700 0.034 0.000 0.901 159 R N 1.884 122.473 120.500 0.150 0.000 2.211 159 R HA -0.142 4.199 4.340 0.001 0.000 0.240 159 R C 0.690 177.013 176.300 0.040 0.000 1.144 159 R CA 1.560 57.724 56.100 0.106 0.000 0.992 159 R CB -0.428 29.882 30.300 0.018 0.000 0.869 159 R HN 0.636 nan 8.270 nan 0.000 0.462 160 D N -0.819 119.601 120.400 0.034 0.000 2.463 160 D HA 0.161 4.802 4.640 0.001 0.000 0.224 160 D C 0.724 177.017 176.300 -0.012 0.000 1.174 160 D CA 0.334 54.334 54.000 -0.000 0.000 0.829 160 D CB 0.089 40.882 40.800 -0.011 0.000 0.993 160 D HN 0.192 nan 8.370 nan 0.000 0.497 161 G N 0.379 109.184 108.800 0.008 0.000 2.782 161 G HA2 -0.209 3.751 3.960 0.001 0.000 0.228 161 G HA3 -0.209 3.751 3.960 0.001 0.000 0.228 161 G C -0.512 174.303 174.900 -0.141 0.000 1.372 161 G CA -0.395 44.674 45.100 -0.052 0.000 0.862 161 G HN 0.320 nan 8.290 nan 0.000 0.547 162 L N 0.254 121.351 121.223 -0.209 0.000 2.436 162 L HA 0.577 4.918 4.340 0.001 0.000 0.265 162 L C 0.584 177.355 176.870 -0.164 0.000 1.168 162 L CA -0.488 54.169 54.840 -0.306 0.000 0.815 162 L CB 0.851 42.694 42.059 -0.360 0.000 1.109 162 L HN 0.468 nan 8.230 nan 0.000 0.462 163 K N 0.762 121.107 120.400 -0.091 0.000 2.435 163 K HA 0.363 4.683 4.320 0.001 0.000 0.251 163 K C -1.010 175.555 176.600 -0.059 0.000 0.954 163 K CA -0.796 55.447 56.287 -0.072 0.000 0.820 163 K CB 2.111 34.597 32.500 -0.022 0.000 1.292 163 K HN 0.585 nan 8.250 nan 0.000 0.436 164 D N -0.202 120.080 120.400 -0.197 0.000 2.469 164 D HA -0.001 4.639 4.640 0.001 0.000 0.278 164 D C 1.046 177.300 176.300 -0.078 0.000 1.231 164 D CA -0.170 53.658 54.000 -0.286 0.000 1.075 164 D CB 0.291 40.808 40.800 -0.471 0.000 1.121 164 D HN 0.477 nan 8.370 nan 0.000 0.571 165 E N 0.285 120.469 120.200 -0.028 0.000 2.160 165 E HA -0.260 4.091 4.350 0.001 0.000 0.195 165 E C 0.892 177.490 176.600 -0.003 0.000 0.991 165 E CA 1.243 57.642 56.400 -0.002 0.000 0.810 165 E CB -0.440 29.264 29.700 0.008 0.000 0.742 165 E HN 0.527 nan 8.360 nan 0.000 0.466 166 K N -0.017 120.375 120.400 -0.013 0.000 2.410 166 K HA 0.218 4.538 4.320 0.001 0.000 0.200 166 K C 0.763 177.352 176.600 -0.020 0.000 1.023 166 K CA 0.376 56.654 56.287 -0.014 0.000 1.149 166 K CB 0.475 32.966 32.500 -0.015 0.000 0.859 166 K HN 0.336 nan 8.250 nan 0.000 0.514 167 G N 1.007 109.794 108.800 -0.022 0.000 2.162 167 G HA2 -0.252 3.708 3.960 0.001 0.000 0.260 167 G HA3 -0.252 3.708 3.960 0.001 0.000 0.260 167 G C -0.073 174.802 174.900 -0.042 0.000 0.976 167 G CA -0.023 45.065 45.100 -0.020 0.000 0.655 167 G HN 0.223 nan 8.290 nan 0.000 0.533 168 Q N 0.453 120.214 119.800 -0.065 0.000 2.293 168 Q HA 0.394 4.735 4.340 0.001 0.000 0.251 168 Q C -2.257 173.673 176.000 -0.118 0.000 0.930 168 Q CA -1.869 53.886 55.803 -0.080 0.000 0.893 168 Q CB 0.926 29.617 28.738 -0.079 0.000 1.215 168 Q HN 0.206 nan 8.270 nan 0.000 0.425 169 P HA 0.048 nan 4.420 nan 0.000 0.267 169 P C -0.680 176.515 177.300 -0.175 0.000 1.200 169 P CA 0.360 63.389 63.100 -0.118 0.000 0.772 169 P CB 0.442 32.093 31.700 -0.083 0.000 0.855 170 L N 2.772 123.875 121.223 -0.198 0.000 2.372 170 L HA 0.377 4.718 4.340 0.001 0.000 0.274 170 L C -0.301 176.545 176.870 -0.039 0.000 0.988 170 L CA -0.221 54.453 54.840 -0.278 0.000 0.833 170 L CB 1.854 43.565 42.059 -0.579 0.000 1.236 170 L HN 0.269 nan 8.230 nan 0.000 0.410 171 T N 1.857 116.467 114.554 0.094 0.000 2.786 171 T HA 0.471 4.821 4.350 0.001 0.000 0.283 171 T C -0.654 174.192 174.700 0.244 0.000 0.992 171 T CA -0.433 61.706 62.100 0.064 0.000 0.954 171 T CB 0.725 69.570 68.868 -0.038 0.000 0.934 171 T HN 0.300 nan 8.240 nan 0.000 0.440 172 Y N 0.531 120.950 120.300 0.199 0.000 2.335 172 Y HA 0.589 5.140 4.550 0.001 0.000 0.323 172 Y C 0.557 176.448 175.900 -0.014 0.000 1.224 172 Y CA -1.214 56.894 58.100 0.014 0.000 1.241 172 Y CB 0.690 39.115 38.460 -0.058 0.000 1.235 172 Y HN 0.424 nan 8.280 nan 0.000 0.492 173 D N 0.695 121.170 120.400 0.125 0.000 2.338 173 D HA 0.101 4.742 4.640 0.001 0.000 0.208 173 D C -0.216 176.141 176.300 0.096 0.000 0.997 173 D CA 0.792 54.831 54.000 0.064 0.000 0.880 173 D CB 0.495 41.318 40.800 0.039 0.000 0.980 173 D HN 0.543 nan 8.370 nan 0.000 0.509 174 K N 0.330 120.800 120.400 0.116 0.000 2.469 174 K HA 0.574 4.895 4.320 0.001 0.000 0.254 174 K C -1.215 175.328 176.600 -0.095 0.000 0.939 174 K CA -0.614 55.663 56.287 -0.016 0.000 0.812 174 K CB 3.291 35.733 32.500 -0.098 0.000 1.301 174 K HN -0.126 nan 8.250 nan 0.000 0.433 175 I N 2.203 122.626 120.570 -0.244 0.000 2.569 175 I HA 0.433 4.603 4.170 0.001 0.000 0.290 175 I C -1.808 174.106 176.117 -0.338 0.000 1.088 175 I CA -0.698 60.429 61.300 -0.288 0.000 1.047 175 I CB 1.082 38.934 38.000 -0.247 0.000 1.237 175 I HN 0.576 nan 8.210 nan 0.000 0.421 176 Y N 6.302 126.590 120.300 -0.020 0.000 2.536 176 Y HA 0.457 5.008 4.550 0.001 0.000 0.347 176 Y C -1.084 174.810 175.900 -0.010 0.000 1.000 176 Y CA -0.613 57.445 58.100 -0.069 0.000 1.051 176 Y CB 1.759 40.126 38.460 -0.155 0.000 1.259 176 Y HN 0.425 nan 8.280 nan 0.000 0.468 177 Y N 2.041 122.337 120.300 -0.008 0.000 2.328 177 Y HA 0.691 5.242 4.550 0.001 0.000 0.333 177 Y C -1.565 174.232 175.900 -0.172 0.000 0.958 177 Y CA -1.955 56.100 58.100 -0.075 0.000 1.167 177 Y CB 0.984 39.414 38.460 -0.050 0.000 1.151 177 Y HN 0.349 nan 8.280 nan 0.000 0.470 178 V N 6.330 125.965 119.914 -0.464 0.000 2.350 178 V HA 0.589 4.710 4.120 0.001 0.000 0.285 178 V C 0.334 175.881 176.094 -0.911 0.000 1.014 178 V CA -0.535 61.313 62.300 -0.754 0.000 0.831 178 V CB 1.313 32.680 31.823 -0.760 0.000 1.000 178 V HN 0.990 nan 8.190 nan 0.000 0.433 179 G N 3.353 111.610 108.800 -0.906 0.000 2.335 179 G HA2 0.560 4.520 3.960 0.001 0.000 0.316 179 G HA3 0.560 4.520 3.960 0.001 0.000 0.316 179 G C -0.590 174.109 174.900 -0.335 0.000 1.129 179 G CA -0.325 44.433 45.100 -0.569 0.000 0.899 179 G HN 0.699 nan 8.290 nan 0.000 0.448 180 E N 1.315 121.403 120.200 -0.187 0.000 2.197 180 E HA 0.429 4.779 4.350 0.001 0.000 0.281 180 E C -0.668 175.904 176.600 -0.047 0.000 0.995 180 E CA -0.647 55.787 56.400 0.056 0.000 0.808 180 E CB 1.218 31.091 29.700 0.288 0.000 1.093 180 E HN 0.358 nan 8.360 nan 0.000 0.394 181 Q N 3.505 123.224 119.800 -0.135 0.000 2.330 181 Q HA 0.208 4.549 4.340 0.001 0.000 0.269 181 Q C -1.804 173.909 176.000 -0.478 0.000 1.022 181 Q CA -0.811 54.768 55.803 -0.374 0.000 0.796 181 Q CB 1.363 29.728 28.738 -0.622 0.000 1.271 181 Q HN 0.550 nan 8.270 nan 0.000 0.450 182 D N 3.470 123.627 120.400 -0.406 0.000 2.280 182 D HA 0.289 4.930 4.640 0.001 0.000 0.236 182 D C -0.879 175.159 176.300 -0.436 0.000 1.082 182 D CA -0.238 53.551 54.000 -0.352 0.000 0.834 182 D CB 0.463 41.162 40.800 -0.169 0.000 1.100 182 D HN 0.220 nan 8.370 nan 0.000 0.486 183 F N 1.215 121.019 119.950 -0.243 0.000 2.458 183 F HA 0.333 4.860 4.527 0.001 0.000 0.330 183 F C -0.284 175.312 175.800 -0.340 0.000 1.082 183 F CA -1.027 56.879 58.000 -0.156 0.000 0.995 183 F CB 1.427 40.349 39.000 -0.129 0.000 1.170 183 F HN 0.213 nan 8.300 nan 0.000 0.478 184 Y N 1.757 122.238 120.300 0.302 0.000 2.658 184 Y HA 0.418 4.969 4.550 0.001 0.000 0.362 184 Y C -0.414 175.598 175.900 0.186 0.000 1.017 184 Y CA -0.996 57.230 58.100 0.209 0.000 1.134 184 Y CB 0.529 39.082 38.460 0.155 0.000 1.144 184 Y HN 0.140 nan 8.280 nan 0.000 0.655 185 V N 4.024 124.084 119.914 0.242 0.000 2.479 185 V HA 0.130 4.251 4.120 0.001 0.000 0.281 185 V C -1.969 174.316 176.094 0.319 0.000 1.031 185 V CA -1.743 60.670 62.300 0.188 0.000 1.038 185 V CB 0.441 32.214 31.823 -0.084 0.000 0.981 185 V HN 0.377 nan 8.190 nan 0.000 0.478 186 P HA 0.228 nan 4.420 nan 0.000 0.269 186 P C -0.450 177.021 177.300 0.286 0.000 1.209 186 P CA 0.004 63.268 63.100 0.274 0.000 0.776 186 P CB 0.573 32.448 31.700 0.292 0.000 0.876 187 K N 1.487 121.996 120.400 0.182 0.000 2.385 187 K HA 0.349 4.670 4.320 0.001 0.000 0.248 187 K C -0.499 176.123 176.600 0.038 0.000 0.955 187 K CA -0.854 55.485 56.287 0.086 0.000 0.816 187 K CB 1.534 34.038 32.500 0.008 0.000 1.250 187 K HN 0.457 nan 8.250 nan 0.000 0.434 188 D N -0.471 119.925 120.400 -0.007 0.000 2.478 188 D HA 0.013 4.654 4.640 0.001 0.000 0.269 188 D C 0.926 177.211 176.300 -0.024 0.000 1.232 188 D CA -0.435 53.558 54.000 -0.012 0.000 1.059 188 D CB 0.357 41.142 40.800 -0.026 0.000 1.104 188 D HN 0.241 nan 8.370 nan 0.000 0.566 189 E N -1.283 118.904 120.200 -0.021 0.000 2.130 189 E HA -0.193 4.158 4.350 0.001 0.000 0.196 189 E C 2.023 178.602 176.600 -0.035 0.000 0.998 189 E CA 1.665 58.051 56.400 -0.023 0.000 0.806 189 E CB -0.850 28.839 29.700 -0.018 0.000 0.738 189 E HN 0.566 nan 8.360 nan 0.000 0.459 190 A N -1.411 121.382 122.820 -0.045 0.000 2.067 190 A HA 0.391 4.711 4.320 0.001 0.000 0.217 190 A C 2.076 179.611 177.584 -0.081 0.000 1.156 190 A CA 1.292 53.296 52.037 -0.056 0.000 0.683 190 A CB -0.073 18.894 19.000 -0.055 0.000 0.808 190 A HN 0.900 nan 8.150 nan 0.000 0.455 191 G N -0.954 107.784 108.800 -0.103 0.000 2.148 191 G HA2 -0.155 3.805 3.960 0.001 0.000 0.157 191 G HA3 -0.155 3.805 3.960 0.001 0.000 0.157 191 G C -0.455 174.270 174.900 -0.291 0.000 1.012 191 G CA -0.134 44.866 45.100 -0.166 0.000 0.677 191 G HN 0.392 nan 8.290 nan 0.000 0.506 192 N N 0.587 119.158 118.700 -0.215 0.000 2.444 192 N HA 0.420 5.160 4.740 0.001 0.000 0.271 192 N C -0.151 175.247 175.510 -0.187 0.000 1.069 192 N CA -0.221 52.690 53.050 -0.232 0.000 0.965 192 N CB 0.636 39.056 38.487 -0.111 0.000 1.092 192 N HN 0.155 nan 8.380 nan 0.000 0.476 193 Y N 1.222 121.532 120.300 0.016 0.000 2.610 193 Y HA -0.019 4.532 4.550 0.001 0.000 0.332 193 Y C 1.175 177.067 175.900 -0.014 0.000 1.201 193 Y CA 0.352 58.469 58.100 0.028 0.000 1.465 193 Y CB 0.292 38.780 38.460 0.046 0.000 1.283 193 Y HN 0.254 nan 8.280 nan 0.000 0.563 194 K N 2.602 123.096 120.400 0.158 0.000 2.107 194 K HA 0.395 4.716 4.320 0.001 0.000 0.251 194 K C -0.646 175.873 176.600 -0.134 0.000 1.012 194 K CA -0.535 55.711 56.287 -0.068 0.000 0.920 194 K CB 0.656 33.068 32.500 -0.147 0.000 1.033 194 K HN 0.503 nan 8.250 nan 0.000 0.478 195 K N 1.284 121.464 120.400 -0.367 0.000 2.426 195 K HA 0.431 4.752 4.320 0.001 0.000 0.251 195 K C -1.367 174.952 176.600 -0.470 0.000 0.941 195 K CA -0.787 55.365 56.287 -0.225 0.000 0.808 195 K CB 1.590 34.031 32.500 -0.100 0.000 1.265 195 K HN 0.349 nan 8.250 nan 0.000 0.432 196 Y N -0.307 120.090 120.300 0.163 0.000 2.605 196 Y HA 0.267 4.818 4.550 0.001 0.000 0.343 196 Y C 1.392 177.449 175.900 0.263 0.000 1.036 196 Y CA -0.689 57.517 58.100 0.177 0.000 1.065 196 Y CB 1.386 39.945 38.460 0.166 0.000 1.288 196 Y HN 0.795 nan 8.280 nan 0.000 0.481 197 E N -0.035 120.334 120.200 0.283 0.000 2.122 197 E HA 0.144 4.495 4.350 0.001 0.000 0.190 197 E C 0.656 177.299 176.600 0.072 0.000 0.977 197 E CA 1.589 58.103 56.400 0.191 0.000 0.820 197 E CB -0.189 29.575 29.700 0.106 0.000 0.770 197 E HN 0.596 nan 8.360 nan 0.000 0.462 198 T N -4.924 109.548 114.554 -0.138 0.000 2.883 198 T HA 0.503 4.854 4.350 0.001 0.000 0.296 198 T C -2.405 171.974 174.700 -0.536 0.000 1.117 198 T CA -1.101 60.761 62.100 -0.397 0.000 1.006 198 T CB 2.060 70.854 68.868 -0.123 0.000 1.191 198 T HN -0.146 nan 8.240 nan 0.000 0.508 199 P HA 0.012 nan 4.420 nan 0.000 0.215 199 P C 1.853 179.276 177.300 0.204 0.000 1.157 199 P CA 1.579 64.638 63.100 -0.070 0.000 0.868 199 P CB -0.409 31.266 31.700 -0.041 0.000 0.788 200 G N -0.074 108.803 108.800 0.129 0.000 2.440 200 G HA2 -0.316 3.645 3.960 0.001 0.000 0.218 200 G HA3 -0.316 3.645 3.960 0.001 0.000 0.218 200 G C 1.602 176.505 174.900 0.006 0.000 1.154 200 G CA 0.813 45.977 45.100 0.106 0.000 0.767 200 G HN 0.305 nan 8.290 nan 0.000 0.552 201 E N 0.416 120.607 120.200 -0.014 0.000 2.118 201 E HA -0.085 4.265 4.350 0.001 0.000 0.195 201 E C 2.650 179.131 176.600 -0.197 0.000 0.992 201 E CA 0.965 57.364 56.400 -0.001 0.000 0.804 201 E CB -0.210 29.567 29.700 0.129 0.000 0.741 201 E HN 0.390 nan 8.360 nan 0.000 0.458 202 A N -0.134 122.413 122.820 -0.455 0.000 2.119 202 A HA -0.115 4.205 4.320 0.001 0.000 0.216 202 A C 1.751 179.009 177.584 -0.543 0.000 1.152 202 A CA 0.588 52.053 52.037 -0.953 0.000 0.708 202 A CB -0.586 17.922 19.000 -0.820 0.000 0.805 202 A HN 0.499 nan 8.150 nan 0.000 0.460 203 Y N 1.592 121.526 120.300 -0.609 0.000 2.014 203 Y HA -0.312 4.238 4.550 0.001 0.000 0.272 203 Y C 2.321 177.863 175.900 -0.598 0.000 1.164 203 Y CA 2.428 59.967 58.100 -0.935 0.000 1.114 203 Y CB -0.239 37.657 38.460 -0.939 0.000 0.961 203 Y HN 0.417 nan 8.280 nan 0.000 0.489 204 E N 0.001 119.892 120.200 -0.514 0.000 2.070 204 E HA -0.241 4.109 4.350 0.001 0.000 0.197 204 E C 1.875 178.248 176.600 -0.378 0.000 1.004 204 E CA 1.711 57.849 56.400 -0.436 0.000 0.805 204 E CB -0.547 29.044 29.700 -0.182 0.000 0.744 204 E HN 0.624 nan 8.360 nan 0.000 0.451 205 D N 0.570 120.802 120.400 -0.279 0.000 2.149 205 D HA -0.046 4.595 4.640 0.001 0.000 0.201 205 D C 1.924 178.118 176.300 -0.177 0.000 0.972 205 D CA 1.291 55.202 54.000 -0.149 0.000 0.835 205 D CB -0.247 40.559 40.800 0.010 0.000 0.966 205 D HN 0.155 nan 8.370 nan 0.000 0.476 206 A N 0.837 123.480 122.820 -0.295 0.000 1.908 206 A HA -0.162 4.159 4.320 0.001 0.000 0.218 206 A C 2.546 179.976 177.584 -0.257 0.000 1.181 206 A CA 1.282 53.189 52.037 -0.216 0.000 0.627 206 A CB -0.802 18.022 19.000 -0.293 0.000 0.818 206 A HN 0.146 nan 8.150 nan 0.000 0.445 207 V N 0.147 119.779 119.914 -0.469 0.000 2.343 207 V HA -0.234 3.887 4.120 0.001 0.000 0.247 207 V C 3.199 179.158 176.094 -0.225 0.000 1.051 207 V CA 2.685 64.753 62.300 -0.387 0.000 1.036 207 V CB -1.085 30.413 31.823 -0.541 0.000 0.654 207 V HN 0.753 nan 8.190 nan 0.000 0.451 208 K N -0.030 120.256 120.400 -0.190 0.000 2.097 208 K HA -0.009 4.312 4.320 0.001 0.000 0.205 208 K C 2.176 178.748 176.600 -0.046 0.000 1.050 208 K CA 1.731 57.956 56.287 -0.102 0.000 0.938 208 K CB -1.053 31.401 32.500 -0.078 0.000 0.718 208 K HN 0.605 nan 8.250 nan 0.000 0.442 209 A N 0.485 123.294 122.820 -0.018 0.000 1.929 209 A HA 0.057 4.377 4.320 0.001 0.000 0.216 209 A C 2.508 180.124 177.584 0.054 0.000 1.176 209 A CA 1.616 53.700 52.037 0.078 0.000 0.628 209 A CB -0.275 18.823 19.000 0.164 0.000 0.816 209 A HN 0.521 nan 8.150 nan 0.000 0.444 210 M N -0.786 118.745 119.600 -0.115 0.000 2.117 210 M HA -0.145 4.336 4.480 0.001 0.000 0.262 210 M C 2.130 178.277 176.300 -0.255 0.000 1.065 210 M CA 1.396 56.450 55.300 -0.410 0.000 1.114 210 M CB -0.329 32.042 32.600 -0.382 0.000 1.361 210 M HN 0.329 nan 8.290 nan 0.000 0.408 211 R N -0.088 120.330 120.500 -0.136 0.000 2.341 211 R HA -0.100 4.240 4.340 0.001 0.000 0.213 211 R C 2.029 178.311 176.300 -0.031 0.000 1.082 211 R CA 1.595 57.646 56.100 -0.081 0.000 1.017 211 R CB -0.722 29.538 30.300 -0.068 0.000 0.860 211 R HN 0.539 nan 8.270 nan 0.000 0.473 212 T N -2.140 112.417 114.554 0.006 0.000 3.067 212 T HA 0.019 4.370 4.350 0.001 0.000 0.261 212 T C 0.984 175.730 174.700 0.076 0.000 1.110 212 T CA 0.045 62.175 62.100 0.050 0.000 1.113 212 T CB 0.120 69.041 68.868 0.088 0.000 0.917 212 T HN 0.089 nan 8.240 nan 0.000 0.499 213 L N 0.780 122.055 121.223 0.086 0.000 4.429 213 L HA -0.125 4.216 4.340 0.001 0.000 0.422 213 L C -0.021 176.994 176.870 0.241 0.000 1.149 213 L CA 1.052 55.975 54.840 0.137 0.000 0.972 213 L CB -2.838 39.262 42.059 0.068 0.000 2.059 213 L HN 0.500 nan 8.230 nan 0.000 0.870 214 T N 0.322 115.048 114.554 0.287 0.000 2.864 214 T HA 0.557 4.908 4.350 0.001 0.000 0.310 214 T C -2.252 172.529 174.700 0.134 0.000 1.040 214 T CA -1.169 61.039 62.100 0.180 0.000 0.977 214 T CB 1.949 70.880 68.868 0.104 0.000 0.976 214 T HN -0.141 nan 8.240 nan 0.000 0.459 215 P HA 0.160 nan 4.420 nan 0.000 0.272 215 P C 1.126 178.321 177.300 -0.176 0.000 1.223 215 P CA -0.326 62.482 63.100 -0.486 0.000 0.784 215 P CB 0.608 32.028 31.700 -0.467 0.000 0.923 216 T N -1.921 112.574 114.554 -0.099 0.000 3.044 216 T HA 0.078 4.428 4.350 0.001 0.000 0.255 216 T C 0.237 174.791 174.700 -0.243 0.000 1.073 216 T CA 0.745 62.839 62.100 -0.011 0.000 1.125 216 T CB -0.412 68.589 68.868 0.223 0.000 0.908 216 T HN 0.412 nan 8.240 nan 0.000 0.480 217 H N -0.563 118.450 119.070 -0.094 0.000 2.930 217 H HA 0.728 5.285 4.556 0.001 0.000 0.371 217 H C -1.209 174.056 175.328 -0.106 0.000 1.169 217 H CA -1.132 54.880 56.048 -0.061 0.000 1.157 217 H CB 1.753 31.529 29.762 0.024 0.000 1.789 217 H HN 0.138 nan 8.280 nan 0.000 0.547 218 I N 2.687 123.247 120.570 -0.018 0.000 2.531 218 I HA 0.368 4.539 4.170 0.001 0.000 0.283 218 I C -0.899 175.123 176.117 -0.160 0.000 1.083 218 I CA -0.894 60.331 61.300 -0.126 0.000 1.071 218 I CB 1.460 39.363 38.000 -0.161 0.000 1.210 218 I HN 0.373 nan 8.210 nan 0.000 0.450 219 V N 1.829 121.667 119.914 -0.128 0.000 3.040 219 V HA 0.649 4.770 4.120 0.001 0.000 0.312 219 V C -1.076 175.004 176.094 -0.024 0.000 1.115 219 V CA -0.753 61.464 62.300 -0.139 0.000 0.998 219 V CB 2.522 34.356 31.823 0.019 0.000 1.042 219 V HN 0.319 nan 8.190 nan 0.000 0.433 220 F N 1.768 121.653 119.950 -0.109 0.000 2.421 220 F HA 0.563 5.091 4.527 0.001 0.000 0.337 220 F C 1.337 177.039 175.800 -0.162 0.000 1.105 220 F CA -0.678 57.228 58.000 -0.158 0.000 1.049 220 F CB 0.565 39.482 39.000 -0.138 0.000 1.139 220 F HN 0.960 nan 8.300 nan 0.000 0.479 221 N N 1.447 120.135 118.700 -0.021 0.000 2.708 221 N HA -0.252 4.488 4.740 0.001 0.000 0.249 221 N C 1.038 176.523 175.510 -0.042 0.000 1.097 221 N CA 0.766 53.757 53.050 -0.098 0.000 0.710 221 N CB -0.674 37.734 38.487 -0.132 0.000 1.032 221 N HN 1.142 nan 8.380 nan 0.000 0.551 222 G N -2.040 106.767 108.800 0.011 0.000 2.268 222 G HA2 -0.033 3.927 3.960 0.001 0.000 0.240 222 G HA3 -0.033 3.927 3.960 0.001 0.000 0.240 222 G C -0.009 174.948 174.900 0.095 0.000 1.010 222 G CA 0.769 45.916 45.100 0.080 0.000 0.618 222 G HN 1.394 nan 8.290 nan 0.000 0.516 223 A N -1.164 121.675 122.820 0.032 0.000 2.608 223 A HA 0.748 5.068 4.320 0.001 0.000 0.292 223 A C -0.298 177.274 177.584 -0.021 0.000 1.066 223 A CA 0.139 52.176 52.037 0.000 0.000 0.676 223 A CB 1.070 20.043 19.000 -0.045 0.000 1.277 223 A HN 1.453 nan 8.150 nan 0.000 0.413 224 V N 1.584 121.487 119.914 -0.019 0.000 2.493 224 V HA 0.405 4.526 4.120 0.001 0.000 0.292 224 V C 1.577 177.644 176.094 -0.045 0.000 1.016 224 V CA 1.898 64.173 62.300 -0.040 0.000 1.097 224 V CB 0.098 31.916 31.823 -0.008 0.000 0.947 224 V HN 2.432 nan 8.190 nan 0.000 0.479 225 G N 4.121 112.879 108.800 -0.069 0.000 2.136 225 G HA2 -0.209 3.752 3.960 0.001 0.000 0.242 225 G HA3 -0.209 3.752 3.960 0.001 0.000 0.242 225 G C 0.887 175.767 174.900 -0.033 0.000 0.989 225 G CA 0.352 45.419 45.100 -0.056 0.000 0.682 225 G HN 1.319 nan 8.290 nan 0.000 0.522 226 A N -0.666 122.123 122.820 -0.052 0.000 2.015 226 A HA 0.407 4.728 4.320 0.001 0.000 0.219 226 A C 1.891 179.433 177.584 -0.070 0.000 1.163 226 A CA 1.557 53.539 52.037 -0.091 0.000 0.646 226 A CB -0.084 18.861 19.000 -0.090 0.000 0.806 226 A HN 0.916 nan 8.150 nan 0.000 0.448 227 L N 0.785 121.986 121.223 -0.036 0.000 3.062 227 L HA 0.189 4.529 4.340 0.001 0.000 0.255 227 L C 0.378 177.216 176.870 -0.054 0.000 1.274 227 L CA -0.026 54.787 54.840 -0.045 0.000 1.047 227 L CB 0.016 42.034 42.059 -0.068 0.000 1.402 227 L HN 0.425 nan 8.230 nan 0.000 0.550 228 T N -4.154 110.378 114.554 -0.037 0.000 2.926 228 T HA 0.795 5.146 4.350 0.001 0.000 0.289 228 T C 0.729 175.468 174.700 0.065 0.000 1.054 228 T CA 0.045 62.087 62.100 -0.097 0.000 1.015 228 T CB 2.537 71.252 68.868 -0.254 0.000 1.167 228 T HN 0.268 nan 8.240 nan 0.000 0.526 229 G N 0.763 109.640 108.800 0.130 0.000 2.583 229 G HA2 -0.304 3.657 3.960 0.001 0.000 0.292 229 G HA3 -0.304 3.657 3.960 0.001 0.000 0.292 229 G C 0.826 175.733 174.900 0.013 0.000 1.203 229 G CA 1.213 46.363 45.100 0.084 0.000 0.987 229 G HN 1.609 nan 8.290 nan 0.000 0.554 230 D N -0.493 119.846 120.400 -0.102 0.000 2.392 230 D HA 0.123 4.763 4.640 0.001 0.000 0.228 230 D C 1.685 177.774 176.300 -0.352 0.000 1.003 230 D CA 1.826 55.693 54.000 -0.222 0.000 0.917 230 D CB -0.432 40.195 40.800 -0.289 0.000 0.890 230 D HN 0.673 nan 8.370 nan 0.000 0.532 231 H N -1.120 117.966 119.070 0.026 0.000 2.652 231 H HA 0.545 5.102 4.556 0.001 0.000 0.274 231 H C 1.359 176.653 175.328 -0.056 0.000 1.021 231 H CA 0.278 56.329 56.048 0.004 0.000 1.187 231 H CB 0.158 29.914 29.762 -0.010 0.000 1.505 231 H HN 0.521 nan 8.280 nan 0.000 0.530 232 A N 1.667 124.507 122.820 0.034 0.000 2.555 232 A HA 0.155 4.475 4.320 0.001 0.000 0.233 232 A C 0.617 178.086 177.584 -0.190 0.000 1.060 232 A CA -0.145 51.872 52.037 -0.033 0.000 0.759 232 A CB 0.055 19.102 19.000 0.079 0.000 0.995 232 A HN 0.320 nan 8.150 nan 0.000 0.506 233 L N 1.411 122.333 121.223 -0.502 0.000 2.436 233 L HA 0.414 4.755 4.340 0.001 0.000 0.265 233 L C 0.960 177.603 176.870 -0.379 0.000 1.168 233 L CA -0.090 54.215 54.840 -0.891 0.000 0.815 233 L CB 0.850 41.770 42.059 -1.898 0.000 1.109 233 L HN 0.924 nan 8.230 nan 0.000 0.462 234 T N -0.517 114.008 114.554 -0.050 0.000 2.907 234 T HA 0.898 5.248 4.350 0.001 0.000 0.292 234 T C -0.558 174.315 174.700 0.288 0.000 1.043 234 T CA -0.660 61.539 62.100 0.166 0.000 1.003 234 T CB 2.425 71.382 68.868 0.148 0.000 1.084 234 T HN 0.843 nan 8.240 nan 0.000 0.483 235 A N 0.508 123.383 122.820 0.092 0.000 2.536 235 A HA 0.974 5.295 4.320 0.001 0.000 0.293 235 A C -1.370 176.157 177.584 -0.095 0.000 1.119 235 A CA -0.701 51.331 52.037 -0.009 0.000 0.654 235 A CB 0.812 19.681 19.000 -0.217 0.000 1.291 235 A HN 1.823 nan 8.150 nan 0.000 0.439 236 A N -0.400 122.387 122.820 -0.054 0.000 2.435 236 A HA 0.693 5.014 4.320 0.001 0.000 0.304 236 A C -0.489 177.106 177.584 0.017 0.000 1.064 236 A CA -0.495 51.533 52.037 -0.015 0.000 0.727 236 A CB 1.072 20.088 19.000 0.027 0.000 1.284 236 A HN 1.700 nan 8.150 nan 0.000 0.415 237 V N 1.653 121.594 119.914 0.045 0.000 2.584 237 V HA 0.356 4.477 4.120 0.001 0.000 0.303 237 V C 1.588 177.717 176.094 0.058 0.000 1.035 237 V CA 2.335 64.683 62.300 0.081 0.000 1.172 237 V CB 0.210 32.075 31.823 0.069 0.000 0.896 237 V HN 2.147 nan 8.190 nan 0.000 0.486 238 G N 3.700 112.532 108.800 0.054 0.000 2.232 238 G HA2 -0.173 3.788 3.960 0.001 0.000 0.226 238 G HA3 -0.173 3.788 3.960 0.001 0.000 0.226 238 G C 0.056 174.974 174.900 0.030 0.000 0.996 238 G CA 0.008 45.124 45.100 0.026 0.000 0.626 238 G HN 0.644 nan 8.290 nan 0.000 0.509 239 E N 0.711 120.948 120.200 0.061 0.000 2.283 239 E HA 0.521 4.872 4.350 0.001 0.000 0.278 239 E C 0.051 176.665 176.600 0.023 0.000 1.027 239 E CA -0.548 55.888 56.400 0.060 0.000 0.843 239 E CB 0.682 30.436 29.700 0.090 0.000 1.062 239 E HN 0.256 nan 8.360 nan 0.000 0.401 240 R N 1.375 121.851 120.500 -0.041 0.000 2.221 240 R HA 0.289 4.630 4.340 0.001 0.000 0.327 240 R C -0.785 175.353 176.300 -0.270 0.000 1.033 240 R CA -0.304 55.651 56.100 -0.242 0.000 0.887 240 R CB 0.905 31.088 30.300 -0.195 0.000 1.057 240 R HN 0.182 nan 8.270 nan 0.000 0.455 241 V N 4.312 124.024 119.914 -0.336 0.000 2.628 241 V HA 0.428 4.548 4.120 0.001 0.000 0.306 241 V C -0.803 175.123 176.094 -0.281 0.000 1.045 241 V CA -1.009 61.199 62.300 -0.153 0.000 0.905 241 V CB 1.875 33.794 31.823 0.159 0.000 0.997 241 V HN 0.487 nan 8.190 nan 0.000 0.436 242 L N 5.135 126.221 121.223 -0.229 0.000 2.313 242 L HA 0.691 5.031 4.340 0.001 0.000 0.283 242 L C -0.597 176.250 176.870 -0.038 0.000 1.013 242 L CA -0.001 54.724 54.840 -0.191 0.000 0.816 242 L CB 1.762 43.509 42.059 -0.520 0.000 1.236 242 L HN 0.469 nan 8.230 nan 0.000 0.419 243 V N 6.207 126.178 119.914 0.095 0.000 2.326 243 V HA 0.383 4.503 4.120 0.001 0.000 0.281 243 V C -0.195 176.020 176.094 0.201 0.000 1.015 243 V CA -0.703 61.687 62.300 0.150 0.000 0.823 243 V CB 1.561 33.467 31.823 0.138 0.000 1.009 243 V HN 0.513 nan 8.190 nan 0.000 0.436 244 V N 4.731 124.753 119.914 0.180 0.000 2.498 244 V HA 0.366 4.486 4.120 0.001 0.000 0.279 244 V C -0.212 176.086 176.094 0.340 0.000 1.048 244 V CA -0.326 62.110 62.300 0.226 0.000 0.967 244 V CB 1.091 32.984 31.823 0.117 0.000 0.988 244 V HN 0.938 nan 8.190 nan 0.000 0.473 245 H N 2.741 121.956 119.070 0.242 0.000 2.667 245 H HA 0.661 5.217 4.556 0.001 0.000 0.353 245 H C -0.305 175.133 175.328 0.183 0.000 1.072 245 H CA -0.225 55.942 56.048 0.199 0.000 1.214 245 H CB 1.591 31.501 29.762 0.247 0.000 1.600 245 H HN 0.797 nan 8.280 nan 0.000 0.527 246 S N 4.554 120.431 115.700 0.296 0.000 2.599 246 S HA 0.463 4.933 4.470 0.001 0.000 0.294 246 S C -1.126 173.582 174.600 0.179 0.000 1.094 246 S CA -0.961 57.383 58.200 0.239 0.000 0.931 246 S CB 2.451 65.767 63.200 0.193 0.000 1.093 246 S HN 0.617 nan 8.310 nan 0.000 0.488 247 Q N 0.566 120.444 119.800 0.130 0.000 2.526 247 Q HA 0.477 4.817 4.340 0.001 0.000 0.238 247 Q C -0.063 175.963 176.000 0.043 0.000 0.866 247 Q CA -0.308 55.544 55.803 0.082 0.000 0.801 247 Q CB 1.549 30.353 28.738 0.111 0.000 1.380 247 Q HN 0.986 nan 8.270 nan 0.000 0.446 248 A N 3.017 125.833 122.820 -0.006 0.000 2.206 248 A HA -0.002 4.318 4.320 0.001 0.000 0.211 248 A C 1.123 178.673 177.584 -0.056 0.000 1.158 248 A CA 1.445 53.457 52.037 -0.043 0.000 0.761 248 A CB 0.103 19.040 19.000 -0.105 0.000 0.801 248 A HN 0.632 nan 8.150 nan 0.000 0.473 249 N N -1.768 116.922 118.700 -0.016 0.000 2.028 249 N HA 0.116 4.856 4.740 0.001 0.000 0.230 249 N C 0.084 175.617 175.510 0.038 0.000 1.354 249 N CA -0.066 52.984 53.050 0.001 0.000 0.855 249 N CB 0.555 39.045 38.487 0.005 0.000 1.111 249 N HN 0.323 nan 8.380 nan 0.000 0.480 250 R N 0.268 120.794 120.500 0.043 0.000 2.698 250 R HA 0.277 4.618 4.340 0.001 0.000 0.275 250 R C -1.511 174.813 176.300 0.040 0.000 1.001 250 R CA -0.591 55.539 56.100 0.050 0.000 0.896 250 R CB 0.961 31.299 30.300 0.064 0.000 1.218 250 R HN 0.010 nan 8.270 nan 0.000 0.462 251 D N 1.394 121.813 120.400 0.032 0.000 2.443 251 D HA 0.129 4.769 4.640 0.001 0.000 0.239 251 D C -0.146 176.154 176.300 0.001 0.000 1.136 251 D CA 0.756 54.768 54.000 0.019 0.000 0.879 251 D CB 1.599 42.407 40.800 0.013 0.000 1.195 251 D HN 0.448 nan 8.370 nan 0.000 0.443 252 T N -0.051 114.490 114.554 -0.021 0.000 2.841 252 T HA 0.620 4.971 4.350 0.001 0.000 0.296 252 T C -1.441 173.172 174.700 -0.144 0.000 1.166 252 T CA -1.003 61.058 62.100 -0.064 0.000 1.007 252 T CB 1.082 69.933 68.868 -0.028 0.000 1.253 252 T HN 0.529 nan 8.240 nan 0.000 0.511 253 R N 1.841 122.210 120.500 -0.218 0.000 2.734 253 R HA 0.395 4.735 4.340 0.001 0.000 0.268 253 R C -3.238 172.766 176.300 -0.493 0.000 1.785 253 R CA -1.735 54.176 56.100 -0.316 0.000 1.461 253 R CB 0.709 30.899 30.300 -0.183 0.000 1.308 253 R HN 0.329 nan 8.270 nan 0.000 0.586 254 P HA 0.003 nan 4.420 nan 0.000 0.268 254 P C -1.030 175.611 177.300 -1.098 0.000 1.208 254 P CA 0.217 62.724 63.100 -0.988 0.000 0.777 254 P CB 0.392 31.462 31.700 -1.049 0.000 0.875 255 H N 0.837 119.410 119.070 -0.828 0.000 3.123 255 H HA 0.495 5.052 4.556 0.001 0.000 0.346 255 H C -1.981 173.250 175.328 -0.162 0.000 1.138 255 H CA -0.810 54.962 56.048 -0.460 0.000 1.273 255 H CB 0.594 30.260 29.762 -0.160 0.000 1.926 255 H HN 0.183 nan 8.280 nan 0.000 0.524 256 L N 6.622 127.586 121.223 -0.431 0.000 2.272 256 L HA 0.440 4.781 4.340 0.001 0.000 0.284 256 L C -0.904 175.802 176.870 -0.273 0.000 1.045 256 L CA -0.249 54.542 54.840 -0.082 0.000 0.842 256 L CB 0.046 42.084 42.059 -0.035 0.000 1.224 256 L HN 0.643 nan 8.230 nan 0.000 0.430 257 I N 6.456 127.088 120.570 0.104 0.000 2.664 257 I HA 0.231 4.401 4.170 0.001 0.000 0.284 257 I C 1.410 177.627 176.117 0.167 0.000 1.154 257 I CA 1.042 62.482 61.300 0.233 0.000 1.402 257 I CB -0.051 38.149 38.000 0.333 0.000 1.395 257 I HN 0.919 nan 8.210 nan 0.000 0.545 258 G N 3.998 112.838 108.800 0.068 0.000 2.195 258 G HA2 -0.142 3.818 3.960 0.001 0.000 0.224 258 G HA3 -0.142 3.818 3.960 0.001 0.000 0.224 258 G C 0.259 175.248 174.900 0.147 0.000 0.990 258 G CA -0.261 44.863 45.100 0.040 0.000 0.639 258 G HN 0.980 nan 8.290 nan 0.000 0.514 259 G N -1.389 107.375 108.800 -0.060 0.000 3.247 259 G HA2 0.792 4.753 3.960 0.001 0.000 0.226 259 G HA3 0.792 4.753 3.960 0.001 0.000 0.226 259 G C -0.773 173.608 174.900 -0.865 0.000 1.220 259 G CA 0.058 44.942 45.100 -0.361 0.000 0.875 259 G HN 0.675 nan 8.290 nan 0.000 0.606 260 H N -2.613 115.968 119.070 -0.815 0.000 2.950 260 H HA 0.555 5.112 4.556 0.001 0.000 0.272 260 H C -0.287 174.793 175.328 -0.413 0.000 1.495 260 H CA -0.180 55.643 56.048 -0.374 0.000 1.183 260 H CB 1.485 31.175 29.762 -0.119 0.000 1.867 260 H HN 0.827 nan 8.280 nan 0.000 0.597 261 G N 0.169 108.971 108.800 0.002 0.000 2.788 261 G HA2 0.194 4.154 3.960 0.001 0.000 0.327 261 G HA3 0.194 4.154 3.960 0.001 0.000 0.327 261 G C -0.352 174.459 174.900 -0.149 0.000 1.249 261 G CA -0.397 44.571 45.100 -0.220 0.000 1.063 261 G HN 0.526 nan 8.290 nan 0.000 0.497 262 D N 1.127 121.532 120.400 0.009 0.000 2.104 262 D HA -0.088 4.553 4.640 0.001 0.000 0.194 262 D C -0.134 175.767 176.300 -0.666 0.000 0.994 262 D CA 1.659 55.508 54.000 -0.251 0.000 0.830 262 D CB 0.092 40.826 40.800 -0.110 0.000 0.959 262 D HN 0.490 nan 8.370 nan 0.000 0.452 263 Y N -0.698 119.515 120.300 -0.145 0.000 2.346 263 Y HA 0.461 5.011 4.550 0.001 0.000 0.332 263 Y C -0.376 175.242 175.900 -0.471 0.000 0.985 263 Y CA -0.813 57.049 58.100 -0.397 0.000 1.112 263 Y CB 2.158 40.324 38.460 -0.490 0.000 1.170 263 Y HN -0.394 nan 8.280 nan 0.000 0.447 264 V N 2.735 122.338 119.914 -0.517 0.000 2.656 264 V HA 0.333 4.454 4.120 0.001 0.000 0.307 264 V C -1.050 174.778 176.094 -0.443 0.000 1.051 264 V CA -1.096 60.908 62.300 -0.494 0.000 0.893 264 V CB 2.278 33.645 31.823 -0.759 0.000 0.999 264 V HN 0.769 nan 8.190 nan 0.000 0.426 265 W N 3.469 124.725 121.300 -0.074 0.000 2.313 265 W HA 0.402 5.063 4.660 0.001 0.000 0.315 265 W C 0.998 177.490 176.519 -0.046 0.000 0.917 265 W CA -0.344 56.992 57.345 -0.014 0.000 1.626 265 W CB 1.269 30.772 29.460 0.071 0.000 1.574 265 W HN 0.859 nan 8.180 nan 0.000 0.395 266 A N 1.629 124.507 122.820 0.096 0.000 1.927 266 A HA -0.253 4.068 4.320 0.001 0.000 0.220 266 A C 1.950 179.627 177.584 0.154 0.000 1.185 266 A CA 2.748 54.883 52.037 0.162 0.000 0.639 266 A CB -0.653 18.450 19.000 0.171 0.000 0.820 266 A HN 0.426 nan 8.150 nan 0.000 0.451 267 T N -4.297 110.319 114.554 0.103 0.000 3.122 267 T HA 0.420 4.771 4.350 0.001 0.000 0.250 267 T C 1.299 175.969 174.700 -0.051 0.000 1.067 267 T CA 0.965 63.090 62.100 0.042 0.000 0.966 267 T CB -0.024 68.863 68.868 0.031 0.000 1.002 267 T HN 1.735 nan 8.240 nan 0.000 0.542 268 G N 2.013 110.794 108.800 -0.032 0.000 2.187 268 G HA2 -0.246 3.714 3.960 0.001 0.000 0.261 268 G HA3 -0.246 3.714 3.960 0.001 0.000 0.261 268 G C -0.118 174.388 174.900 -0.656 0.000 1.000 268 G CA -0.010 44.920 45.100 -0.283 0.000 0.718 268 G HN 0.546 nan 8.290 nan 0.000 0.519 269 K N 0.097 120.260 120.400 -0.395 0.000 2.316 269 K HA 0.490 4.810 4.320 0.001 0.000 0.267 269 K C 0.683 177.131 176.600 -0.253 0.000 1.025 269 K CA -1.299 54.728 56.287 -0.433 0.000 0.896 269 K CB 0.535 32.911 32.500 -0.207 0.000 1.124 269 K HN 0.003 nan 8.250 nan 0.000 0.451 270 F N 1.046 120.831 119.950 -0.274 0.000 2.494 270 F HA -0.030 4.498 4.527 0.001 0.000 0.298 270 F C 1.817 177.597 175.800 -0.034 0.000 1.106 270 F CA 0.671 58.474 58.000 -0.329 0.000 1.452 270 F CB -0.338 38.398 39.000 -0.440 0.000 1.085 270 F HN 0.358 nan 8.300 nan 0.000 0.569 271 R N 0.028 120.623 120.500 0.158 0.000 2.235 271 R HA -0.006 4.334 4.340 0.001 0.000 0.213 271 R C 0.238 176.641 176.300 0.172 0.000 1.059 271 R CA 0.298 56.485 56.100 0.145 0.000 0.997 271 R CB -0.229 30.129 30.300 0.097 0.000 0.884 271 R HN 0.232 nan 8.270 nan 0.000 0.462 272 N N 1.668 120.502 118.700 0.224 0.000 2.509 272 N HA 0.205 4.946 4.740 0.001 0.000 0.287 272 N C -2.477 173.225 175.510 0.320 0.000 1.121 272 N CA -1.406 51.775 53.050 0.219 0.000 0.977 272 N CB 1.031 39.632 38.487 0.190 0.000 1.167 272 N HN -0.042 nan 8.380 nan 0.000 0.476 273 P HA 0.214 nan 4.420 nan 0.000 0.275 273 P C -2.544 174.692 177.300 -0.106 0.000 1.228 273 P CA -0.973 62.184 63.100 0.096 0.000 0.786 273 P CB 0.197 31.915 31.700 0.029 0.000 0.927 274 P HA 0.168 nan 4.420 nan 0.000 0.274 274 P C -0.607 176.439 177.300 -0.424 0.000 1.237 274 P CA -0.046 62.532 63.100 -0.870 0.000 0.793 274 P CB 0.801 31.655 31.700 -1.409 0.000 0.977 275 D N 1.269 121.434 120.400 -0.391 0.000 2.264 275 D HA 0.295 4.936 4.640 0.001 0.000 0.250 275 D C 0.347 176.471 176.300 -0.293 0.000 1.113 275 D CA -0.074 53.777 54.000 -0.248 0.000 0.871 275 D CB 0.958 41.654 40.800 -0.173 0.000 1.167 275 D HN 0.238 nan 8.370 nan 0.000 0.447 276 L N 1.420 122.494 121.223 -0.249 0.000 2.399 276 L HA 0.206 4.547 4.340 0.001 0.000 0.265 276 L C 0.531 177.254 176.870 -0.246 0.000 1.089 276 L CA -0.807 53.841 54.840 -0.320 0.000 0.802 276 L CB 0.625 42.507 42.059 -0.296 0.000 1.180 276 L HN 0.301 nan 8.230 nan 0.000 0.454 277 D N 0.659 120.890 120.400 -0.281 0.000 2.701 277 D HA -0.155 4.486 4.640 0.001 0.000 0.235 277 D C -0.035 176.221 176.300 -0.073 0.000 1.155 277 D CA 0.818 54.698 54.000 -0.200 0.000 0.649 277 D CB -0.674 40.001 40.800 -0.209 0.000 1.050 277 D HN 0.480 nan 8.370 nan 0.000 0.425 278 Q N 0.128 119.904 119.800 -0.041 0.000 2.352 278 Q HA 0.121 4.462 4.340 0.001 0.000 0.260 278 Q C 1.782 177.962 176.000 0.299 0.000 0.976 278 Q CA 0.173 56.047 55.803 0.119 0.000 0.881 278 Q CB 0.979 29.791 28.738 0.122 0.000 1.235 278 Q HN 0.598 nan 8.270 nan 0.000 0.419 279 E N 0.571 120.960 120.200 0.316 0.000 2.127 279 E HA 0.072 4.422 4.350 0.001 0.000 0.191 279 E C -0.277 176.547 176.600 0.372 0.000 0.964 279 E CA 0.501 57.093 56.400 0.320 0.000 0.832 279 E CB 0.470 30.313 29.700 0.238 0.000 0.790 279 E HN 0.383 nan 8.360 nan 0.000 0.465 280 T N 0.614 115.351 114.554 0.305 0.000 2.956 280 T HA 0.460 4.810 4.350 0.001 0.000 0.312 280 T C -1.836 172.994 174.700 0.216 0.000 1.151 280 T CA -0.812 61.328 62.100 0.066 0.000 1.024 280 T CB 1.248 70.061 68.868 -0.092 0.000 1.140 280 T HN 0.395 nan 8.240 nan 0.000 0.473 281 W N 2.200 123.503 121.300 0.005 0.000 2.950 281 W HA 0.831 5.491 4.660 0.001 0.000 0.340 281 W C -1.769 174.738 176.519 -0.020 0.000 1.139 281 W CA -1.305 56.036 57.345 -0.007 0.000 1.188 281 W CB 0.985 30.447 29.460 0.004 0.000 1.426 281 W HN 0.451 nan 8.180 nan 0.000 0.531 282 L N 3.973 125.283 121.223 0.146 0.000 2.282 282 L HA 0.563 4.904 4.340 0.001 0.000 0.288 282 L C -0.930 175.999 176.870 0.098 0.000 1.033 282 L CA -0.982 53.885 54.840 0.044 0.000 0.807 282 L CB 1.050 43.130 42.059 0.036 0.000 1.209 282 L HN 0.699 nan 8.230 nan 0.000 0.423 283 I N 7.280 127.876 120.570 0.043 0.000 2.359 283 I HA 0.286 4.457 4.170 0.001 0.000 0.284 283 I C -2.133 174.014 176.117 0.051 0.000 1.018 283 I CA -1.866 59.480 61.300 0.076 0.000 1.173 283 I CB 1.807 39.843 38.000 0.060 0.000 1.326 283 I HN 0.415 nan 8.210 nan 0.000 0.462 284 P HA 0.060 nan 4.420 nan 0.000 0.269 284 P C 0.292 177.631 177.300 0.064 0.000 1.215 284 P CA -0.187 62.945 63.100 0.054 0.000 0.780 284 P CB 0.578 32.311 31.700 0.055 0.000 0.898 285 G N 0.953 109.787 108.800 0.057 0.000 2.380 285 G HA2 0.341 4.302 3.960 0.001 0.000 0.242 285 G HA3 0.341 4.302 3.960 0.001 0.000 0.242 285 G C 0.887 175.838 174.900 0.084 0.000 1.298 285 G CA 0.270 45.406 45.100 0.061 0.000 0.878 285 G HN 0.886 nan 8.290 nan 0.000 0.542 286 G N 1.024 109.884 108.800 0.100 0.000 2.131 286 G HA2 -0.105 3.856 3.960 0.001 0.000 0.223 286 G HA3 -0.105 3.856 3.960 0.001 0.000 0.223 286 G C 0.284 175.333 174.900 0.247 0.000 0.990 286 G CA 0.477 45.695 45.100 0.196 0.000 0.671 286 G HN 1.197 nan 8.290 nan 0.000 0.521 287 T N -0.592 114.052 114.554 0.150 0.000 2.883 287 T HA 0.855 5.205 4.350 0.001 0.000 0.296 287 T C -0.270 174.487 174.700 0.095 0.000 1.117 287 T CA 0.163 62.340 62.100 0.129 0.000 1.006 287 T CB 2.222 71.147 68.868 0.095 0.000 1.191 287 T HN 1.576 nan 8.240 nan 0.000 0.508 288 A N 0.512 123.364 122.820 0.053 0.000 2.371 288 A HA 0.929 5.249 4.320 0.001 0.000 0.311 288 A C -0.007 177.599 177.584 0.038 0.000 1.068 288 A CA -0.574 51.500 52.037 0.062 0.000 0.744 288 A CB 1.516 20.518 19.000 0.003 0.000 1.239 288 A HN 1.104 nan 8.150 nan 0.000 0.435 289 G N -0.440 108.445 108.800 0.142 0.000 2.714 289 G HA2 0.863 4.823 3.960 0.001 0.000 0.292 289 G HA3 0.863 4.823 3.960 0.001 0.000 0.292 289 G C -0.732 174.304 174.900 0.227 0.000 1.308 289 G CA -0.173 45.028 45.100 0.169 0.000 0.964 289 G HN 1.833 nan 8.290 nan 0.000 0.484 290 A N -1.122 121.861 122.820 0.272 0.000 2.455 290 A HA 0.888 5.209 4.320 0.001 0.000 0.300 290 A C -0.471 177.309 177.584 0.327 0.000 1.040 290 A CA 0.005 52.239 52.037 0.327 0.000 0.697 290 A CB 1.556 20.771 19.000 0.359 0.000 1.265 290 A HN 2.087 nan 8.150 nan 0.000 0.407 291 A N 1.285 124.252 122.820 0.245 0.000 2.355 291 A HA 0.788 5.109 4.320 0.001 0.000 0.317 291 A C -1.308 176.420 177.584 0.240 0.000 1.094 291 A CA -0.403 51.676 52.037 0.070 0.000 0.764 291 A CB 0.813 19.712 19.000 -0.167 0.000 1.230 291 A HN 1.445 nan 8.150 nan 0.000 0.448 292 F N 2.433 122.455 119.950 0.120 0.000 2.458 292 F HA 0.698 5.226 4.527 0.001 0.000 0.336 292 F C -1.176 174.730 175.800 0.175 0.000 1.114 292 F CA -0.576 57.540 58.000 0.192 0.000 0.987 292 F CB 1.296 40.482 39.000 0.310 0.000 1.130 292 F HN 0.596 nan 8.300 nan 0.000 0.458 293 Y N 3.278 123.472 120.300 -0.177 0.000 2.513 293 Y HA 0.476 5.027 4.550 0.001 0.000 0.340 293 Y C -1.158 174.524 175.900 -0.364 0.000 1.055 293 Y CA -0.983 56.981 58.100 -0.227 0.000 1.020 293 Y CB 2.069 40.267 38.460 -0.436 0.000 1.301 293 Y HN 0.527 nan 8.280 nan 0.000 0.453 294 T N 6.709 120.728 114.554 -0.892 0.000 2.772 294 T HA 0.407 4.758 4.350 0.001 0.000 0.288 294 T C -0.815 173.278 174.700 -1.011 0.000 0.994 294 T CA -0.298 61.417 62.100 -0.641 0.000 0.951 294 T CB -0.176 68.529 68.868 -0.271 0.000 0.933 294 T HN 0.343 nan 8.240 nan 0.000 0.447 295 F N 2.364 121.999 119.950 -0.525 0.000 2.495 295 F HA 0.271 4.799 4.527 0.001 0.000 0.365 295 F C 1.745 177.422 175.800 -0.204 0.000 1.090 295 F CA -0.132 57.655 58.000 -0.354 0.000 1.235 295 F CB 0.746 39.622 39.000 -0.207 0.000 1.119 295 F HN 0.473 nan 8.300 nan 0.000 0.562 296 R N 0.327 120.869 120.500 0.070 0.000 2.394 296 R HA 0.182 4.522 4.340 0.001 0.000 0.220 296 R C -0.289 176.036 176.300 0.042 0.000 0.887 296 R CA 0.080 56.198 56.100 0.030 0.000 1.034 296 R CB 0.549 30.837 30.300 -0.020 0.000 1.179 296 R HN 0.525 nan 8.270 nan 0.000 0.561 297 Q N 0.534 120.436 119.800 0.170 0.000 2.372 297 Q HA 0.396 4.737 4.340 0.001 0.000 0.273 297 Q C -2.612 173.577 176.000 0.315 0.000 1.078 297 Q CA -2.073 53.771 55.803 0.069 0.000 0.806 297 Q CB 2.841 31.526 28.738 -0.087 0.000 1.332 297 Q HN -0.047 nan 8.270 nan 0.000 0.435 298 P HA 0.552 nan 4.420 nan 0.000 0.282 298 P C -0.013 177.521 177.300 0.390 0.000 1.287 298 P CA 0.225 63.519 63.100 0.322 0.000 0.792 298 P CB 1.162 33.021 31.700 0.265 0.000 1.163 299 G N -1.733 107.237 108.800 0.284 0.000 2.422 299 G HA2 -0.016 3.944 3.960 0.001 0.000 0.607 299 G HA3 -0.016 3.944 3.960 0.001 0.000 0.607 299 G C -1.414 173.606 174.900 0.200 0.000 1.270 299 G CA -0.548 44.669 45.100 0.194 0.000 0.992 299 G HN 0.453 nan 8.290 nan 0.000 0.499 300 V N 0.746 120.703 119.914 0.073 0.000 2.481 300 V HA 0.670 4.791 4.120 0.001 0.000 0.286 300 V C -0.460 175.659 176.094 0.042 0.000 1.042 300 V CA -0.258 62.090 62.300 0.080 0.000 0.928 300 V CB 1.038 32.817 31.823 -0.073 0.000 0.986 300 V HN 0.633 nan 8.190 nan 0.000 0.462 301 Y N 1.791 122.188 120.300 0.162 0.000 2.485 301 Y HA 0.741 5.292 4.550 0.001 0.000 0.345 301 Y C 0.285 176.373 175.900 0.313 0.000 0.998 301 Y CA -0.823 57.429 58.100 0.253 0.000 1.059 301 Y CB 2.091 40.767 38.460 0.360 0.000 1.234 301 Y HN 0.670 nan 8.280 nan 0.000 0.461 302 A N 2.254 125.361 122.820 0.478 0.000 2.303 302 A HA 0.537 4.858 4.320 0.001 0.000 0.320 302 A C -2.033 175.869 177.584 0.531 0.000 1.192 302 A CA -0.575 51.778 52.037 0.526 0.000 0.821 302 A CB 0.186 19.456 19.000 0.450 0.000 1.188 302 A HN 0.665 nan 8.150 nan 0.000 0.492 303 Y N 3.620 124.173 120.300 0.423 0.000 2.335 303 Y HA 0.516 5.067 4.550 0.001 0.000 0.339 303 Y C -0.058 176.057 175.900 0.358 0.000 0.987 303 Y CA -0.389 57.933 58.100 0.370 0.000 1.140 303 Y CB 1.180 39.871 38.460 0.385 0.000 1.173 303 Y HN 0.846 nan 8.280 nan 0.000 0.486 304 V N 3.135 122.974 119.914 -0.126 0.000 3.182 304 V HA 0.561 4.681 4.120 0.001 0.000 0.308 304 V C -1.133 174.842 176.094 -0.198 0.000 1.240 304 V CA -1.254 60.973 62.300 -0.121 0.000 1.063 304 V CB 2.021 33.678 31.823 -0.278 0.000 1.076 304 V HN 0.778 nan 8.190 nan 0.000 0.446 305 N N 0.824 119.422 118.700 -0.170 0.000 2.414 305 N HA 0.197 4.937 4.740 0.001 0.000 0.256 305 N C 0.454 175.831 175.510 -0.223 0.000 1.029 305 N CA -0.066 52.887 53.050 -0.161 0.000 0.948 305 N CB 0.459 38.869 38.487 -0.129 0.000 1.102 305 N HN 0.949 nan 8.380 nan 0.000 0.496 306 H N 2.978 121.899 119.070 -0.247 0.000 2.566 306 H HA -0.027 4.530 4.556 0.001 0.000 0.277 306 H C -0.420 174.802 175.328 -0.176 0.000 1.046 306 H CA 0.430 56.338 56.048 -0.233 0.000 1.172 306 H CB -0.144 29.444 29.762 -0.289 0.000 1.319 306 H HN 0.618 nan 8.280 nan 0.000 0.621 307 N N 0.703 119.338 118.700 -0.108 0.000 2.521 307 N HA 0.051 4.791 4.740 0.001 0.000 0.236 307 N C 1.157 176.567 175.510 -0.166 0.000 1.067 307 N CA -0.303 52.697 53.050 -0.083 0.000 0.939 307 N CB 0.429 38.873 38.487 -0.073 0.000 1.201 307 N HN 0.145 nan 8.380 nan 0.000 0.511 308 L N 3.213 124.334 121.223 -0.171 0.000 2.129 308 L HA -0.226 4.115 4.340 0.001 0.000 0.212 308 L C 1.808 178.647 176.870 -0.052 0.000 1.087 308 L CA 1.051 55.804 54.840 -0.145 0.000 0.757 308 L CB -0.366 41.685 42.059 -0.013 0.000 0.896 308 L HN 0.711 nan 8.230 nan 0.000 0.434 309 I N -0.296 120.247 120.570 -0.046 0.000 2.179 309 I HA -0.258 3.913 4.170 0.001 0.000 0.242 309 I C 2.453 178.518 176.117 -0.087 0.000 1.088 309 I CA 1.387 62.667 61.300 -0.033 0.000 1.357 309 I CB -0.316 37.664 38.000 -0.033 0.000 1.051 309 I HN 0.279 nan 8.210 nan 0.000 0.409 310 E N 0.883 121.006 120.200 -0.129 0.000 2.153 310 E HA -0.187 4.164 4.350 0.001 0.000 0.194 310 E C 2.285 178.725 176.600 -0.267 0.000 0.988 310 E CA 1.237 57.535 56.400 -0.170 0.000 0.811 310 E CB -0.105 29.504 29.700 -0.153 0.000 0.746 310 E HN 0.525 nan 8.360 nan 0.000 0.466 311 A N 0.574 123.170 122.820 -0.372 0.000 1.855 311 A HA -0.078 4.243 4.320 0.001 0.000 0.213 311 A C 1.685 178.898 177.584 -0.620 0.000 1.195 311 A CA 0.960 52.620 52.037 -0.629 0.000 0.610 311 A CB -0.447 17.992 19.000 -0.935 0.000 0.837 311 A HN 0.156 nan 8.150 nan 0.000 0.444 312 F N -0.259 119.604 119.950 -0.144 0.000 2.698 312 F HA 0.160 4.688 4.527 0.001 0.000 0.295 312 F C 2.265 178.006 175.800 -0.098 0.000 1.124 312 F CA 0.695 58.629 58.000 -0.111 0.000 1.426 312 F CB 0.161 39.107 39.000 -0.091 0.000 1.120 312 F HN 0.149 nan 8.300 nan 0.000 0.583 313 E N -0.417 119.800 120.200 0.028 0.000 2.206 313 E HA 0.112 4.463 4.350 0.001 0.000 0.195 313 E C 1.974 178.531 176.600 -0.071 0.000 0.935 313 E CA 0.584 56.978 56.400 -0.011 0.000 0.875 313 E CB -0.230 29.458 29.700 -0.019 0.000 0.841 313 E HN 0.238 nan 8.360 nan 0.000 0.477 314 L N -0.672 120.482 121.223 -0.115 0.000 2.477 314 L HA 0.249 4.589 4.340 0.001 0.000 0.220 314 L C 1.530 178.309 176.870 -0.152 0.000 1.106 314 L CA 1.226 55.977 54.840 -0.149 0.000 0.851 314 L CB 0.123 42.091 42.059 -0.151 0.000 0.994 314 L HN 0.329 nan 8.230 nan 0.000 0.462 315 G N -1.514 107.170 108.800 -0.193 0.000 2.229 315 G HA2 -0.160 3.801 3.960 0.001 0.000 0.189 315 G HA3 -0.160 3.801 3.960 0.001 0.000 0.189 315 G C 0.655 175.292 174.900 -0.439 0.000 1.000 315 G CA -0.141 44.822 45.100 -0.228 0.000 0.663 315 G HN 0.448 nan 8.290 nan 0.000 0.493 316 A N 0.431 122.905 122.820 -0.576 0.000 3.026 316 A HA 0.825 5.145 4.320 0.001 0.000 0.272 316 A C 0.707 177.611 177.584 -1.134 0.000 1.782 316 A CA 1.374 52.759 52.037 -1.087 0.000 1.451 316 A CB -0.858 17.712 19.000 -0.717 0.000 1.081 316 A HN 2.076 nan 8.150 nan 0.000 0.611 317 A N 0.459 122.719 122.820 -0.932 0.000 2.488 317 A HA 0.835 5.156 4.320 0.001 0.000 0.298 317 A C -0.038 177.488 177.584 -0.097 0.000 1.044 317 A CA 0.081 51.880 52.037 -0.397 0.000 0.693 317 A CB 1.185 19.971 19.000 -0.356 0.000 1.272 317 A HN 1.518 nan 8.150 nan 0.000 0.402 318 G N 0.283 109.212 108.800 0.215 0.000 2.766 318 G HA2 0.684 4.644 3.960 0.001 0.000 0.288 318 G HA3 0.684 4.644 3.960 0.001 0.000 0.288 318 G C -1.630 173.422 174.900 0.253 0.000 1.408 318 G CA -0.516 44.687 45.100 0.172 0.000 0.852 318 G HN 0.740 nan 8.290 nan 0.000 0.487 319 H N -1.224 117.917 119.070 0.118 0.000 2.797 319 H HA 0.693 5.249 4.556 0.001 0.000 0.372 319 H C -1.510 173.826 175.328 0.014 0.000 1.168 319 H CA -1.335 54.801 56.048 0.146 0.000 1.163 319 H CB 1.935 31.767 29.762 0.117 0.000 1.778 319 H HN 0.284 nan 8.280 nan 0.000 0.551 320 F N 0.919 121.028 119.950 0.265 0.000 2.539 320 F HA 0.352 4.880 4.527 0.001 0.000 0.318 320 F C -0.081 175.788 175.800 0.115 0.000 1.135 320 F CA -0.598 57.470 58.000 0.113 0.000 0.915 320 F CB 1.503 40.578 39.000 0.125 0.000 1.176 320 F HN 0.132 nan 8.300 nan 0.000 0.440 321 K N 4.024 124.559 120.400 0.225 0.000 2.339 321 K HA 0.648 4.968 4.320 0.001 0.000 0.264 321 K C -1.316 175.340 176.600 0.093 0.000 0.986 321 K CA -0.609 55.771 56.287 0.155 0.000 0.866 321 K CB 1.985 34.544 32.500 0.099 0.000 1.103 321 K HN 0.318 nan 8.250 nan 0.000 0.441 322 V N 2.832 122.797 119.914 0.085 0.000 2.459 322 V HA 0.283 4.403 4.120 0.001 0.000 0.295 322 V C 0.340 176.468 176.094 0.057 0.000 1.029 322 V CA -0.817 61.460 62.300 -0.039 0.000 0.874 322 V CB 1.679 33.366 31.823 -0.226 0.000 0.985 322 V HN 0.879 nan 8.190 nan 0.000 0.438 323 T N 1.141 115.715 114.554 0.033 0.000 2.927 323 T HA 0.924 5.275 4.350 0.001 0.000 0.281 323 T C 0.204 174.948 174.700 0.075 0.000 0.998 323 T CA 0.076 62.214 62.100 0.064 0.000 1.019 323 T CB 1.786 70.686 68.868 0.052 0.000 1.061 323 T HN 1.727 nan 8.240 nan 0.000 0.518 324 G N 0.036 108.890 108.800 0.089 0.000 2.359 324 G HA2 0.208 4.169 3.960 0.001 0.000 0.303 324 G HA3 0.208 4.169 3.960 0.001 0.000 0.303 324 G C -1.443 173.529 174.900 0.120 0.000 1.293 324 G CA -0.786 44.368 45.100 0.090 0.000 0.964 324 G HN 0.984 nan 8.290 nan 0.000 0.531 325 E N -0.127 120.137 120.200 0.107 0.000 2.266 325 E HA 0.331 4.682 4.350 0.001 0.000 0.277 325 E C -0.257 176.440 176.600 0.161 0.000 1.018 325 E CA -0.891 55.589 56.400 0.134 0.000 0.840 325 E CB 0.928 30.683 29.700 0.092 0.000 1.082 325 E HN 0.556 nan 8.360 nan 0.000 0.395 326 W N 4.724 126.053 121.300 0.049 0.000 2.190 326 W HA 0.081 4.742 4.660 0.001 0.000 0.330 326 W C -0.487 176.062 176.519 0.050 0.000 1.299 326 W CA -0.185 57.191 57.345 0.052 0.000 1.215 326 W CB 0.885 30.369 29.460 0.040 0.000 1.147 326 W HN 0.496 nan 8.180 nan 0.000 0.563 327 N N 4.271 122.474 118.700 -0.828 0.000 2.511 327 N HA 0.037 4.777 4.740 0.001 0.000 0.249 327 N C 0.331 175.550 175.510 -0.486 0.000 0.971 327 N CA -0.109 52.654 53.050 -0.479 0.000 0.938 327 N CB 0.673 38.946 38.487 -0.357 0.000 1.131 327 N HN 0.374 nan 8.380 nan 0.000 0.505 328 D N 1.659 122.011 120.400 -0.080 0.000 2.269 328 D HA -0.143 4.498 4.640 0.001 0.000 0.208 328 D C 0.670 176.996 176.300 0.045 0.000 0.963 328 D CA 0.806 54.874 54.000 0.113 0.000 0.864 328 D CB 0.424 41.334 40.800 0.183 0.000 0.936 328 D HN 0.626 nan 8.370 nan 0.000 0.505 329 D N 0.156 120.548 120.400 -0.014 0.000 2.144 329 D HA -0.114 4.527 4.640 0.001 0.000 0.200 329 D C 1.932 178.222 176.300 -0.016 0.000 0.978 329 D CA 0.404 54.400 54.000 -0.007 0.000 0.833 329 D CB 0.066 40.855 40.800 -0.018 0.000 0.961 329 D HN 0.007 nan 8.370 nan 0.000 0.470 330 L N -0.548 120.633 121.223 -0.069 0.000 2.179 330 L HA 0.277 4.617 4.340 0.001 0.000 0.208 330 L C 0.773 177.638 176.870 -0.009 0.000 1.096 330 L CA 0.933 55.736 54.840 -0.062 0.000 0.779 330 L CB -0.174 41.804 42.059 -0.134 0.000 0.922 330 L HN 0.173 nan 8.230 nan 0.000 0.443 331 M N -1.891 117.720 119.600 0.018 0.000 2.389 331 M HA 0.327 4.808 4.480 0.001 0.000 0.291 331 M C -1.389 175.120 176.300 0.349 0.000 1.128 331 M CA -0.099 55.306 55.300 0.175 0.000 0.942 331 M CB 1.778 34.522 32.600 0.239 0.000 1.783 331 M HN -0.146 nan 8.290 nan 0.000 0.501 332 T N 1.204 115.920 114.554 0.270 0.000 2.889 332 T HA 0.438 4.788 4.350 0.001 0.000 0.315 332 T C -1.680 173.103 174.700 0.138 0.000 1.291 332 T CA -0.381 61.872 62.100 0.255 0.000 1.028 332 T CB 1.957 70.943 68.868 0.196 0.000 1.235 332 T HN 0.664 nan 8.240 nan 0.000 0.491 333 S N 2.850 118.598 115.700 0.080 0.000 2.409 333 S HA 0.346 4.817 4.470 0.001 0.000 0.308 333 S C 1.447 176.067 174.600 0.033 0.000 1.080 333 S CA -0.660 57.561 58.200 0.036 0.000 1.081 333 S CB -0.083 63.112 63.200 -0.009 0.000 1.009 333 S HN 0.544 nan 8.310 nan 0.000 0.502 334 V N 5.265 125.202 119.914 0.038 0.000 2.343 334 V HA -0.021 4.100 4.120 0.001 0.000 0.247 334 V C 0.572 176.678 176.094 0.019 0.000 1.051 334 V CA 1.159 63.478 62.300 0.032 0.000 1.036 334 V CB -0.170 31.673 31.823 0.032 0.000 0.654 334 V HN 0.720 nan 8.190 nan 0.000 0.451 335 V N 0.709 120.631 119.914 0.013 0.000 2.462 335 V HA 0.285 4.406 4.120 0.001 0.000 0.288 335 V C -0.198 175.896 176.094 -0.001 0.000 1.020 335 V CA -1.182 61.121 62.300 0.006 0.000 0.857 335 V CB 1.529 33.356 31.823 0.006 0.000 1.013 335 V HN 0.293 nan 8.190 nan 0.000 0.431 336 K N 4.177 124.573 120.400 -0.008 0.000 2.414 336 K HA 0.245 4.565 4.320 0.001 0.000 0.272 336 K C -2.292 174.300 176.600 -0.014 0.000 0.993 336 K CA -1.157 55.120 56.287 -0.016 0.000 0.964 336 K CB 0.241 32.726 32.500 -0.024 0.000 0.925 336 K HN 0.388 nan 8.250 nan 0.000 0.487 337 P HA -0.080 nan 4.420 nan 0.000 0.260 337 P C -1.357 175.935 177.300 -0.014 0.000 1.172 337 P CA 0.544 63.636 63.100 -0.014 0.000 0.760 337 P CB 0.583 32.272 31.700 -0.018 0.000 0.773 338 A N 2.572 125.386 122.820 -0.010 0.000 2.572 338 A HA 0.556 4.876 4.320 0.001 0.000 0.295 338 A C -0.301 177.278 177.584 -0.008 0.000 1.072 338 A CA -0.553 51.478 52.037 -0.009 0.000 0.691 338 A CB 1.177 20.173 19.000 -0.008 0.000 1.291 338 A HN 0.297 nan 8.150 nan 0.000 0.404 339 S N 2.088 117.784 115.700 -0.008 0.000 2.525 339 S HA 0.266 4.736 4.470 0.001 0.000 0.285 339 S C 0.981 175.578 174.600 -0.005 0.000 1.283 339 S CA -0.036 58.160 58.200 -0.007 0.000 1.072 339 S CB -0.322 62.874 63.200 -0.007 0.000 0.867 339 S HN 0.555 nan 8.310 nan 0.000 0.492 340 M N 0.000 119.597 119.600 -0.004 0.000 2.572 340 M HA 0.000 4.481 4.480 0.001 0.000 0.227 340 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 340 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 340 M HN 0.000 nan 8.290 nan 0.000 0.411