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 2c9o_1_B DATA FIRST_RESID 9 DATA SEQUENCE TTKTQRIASH SHVKGLGLDE SGLAKQAASG LVGQENAREA CGVIVELIKS DATA SEQUENCE KKMAGRAVLL AGPPGTGKTA LALAIAQELG SKVPFCPMVG SEVYSTEIKK DATA SEQUENCE TEVLMENFRR AIGLRIKETK EVYEGEVTEL TPCXXXXXXX XXXXXXSHVI DATA SEQUENCE IGLKTAKGTK QLKLDPSIFE SLQKERVEAG DVIYIEANSG AVKRQGRCDT DATA SEQUENCE YATEFDLEAE EYVPLPKGDV HKKKEIIQDV TLHDLDXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX INKVVNKYID QGIAELVPGV LFVDEVHMLD DATA SEQUENCE IECFTYLHRA LESSIAPIVI FASNRGNCVI RGTEDITSPH GIPLDLLDRV DATA SEQUENCE MIIRTMLYTP QEMKQIIKIR AQTEGINISE EALNHLGEIG TKTTLRYSVQ DATA SEQUENCE LLTPANLLAK INGKDSIEKE HVEEISELFY DAKSSAKILA 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.741 174.700 0.068 0.000 1.109 9 T CA 0.000 62.167 62.100 0.111 0.000 1.349 9 T CB 0.000 69.025 68.868 0.262 0.000 0.612 10 T N 1.997 116.575 114.554 0.041 0.000 2.806 10 T HA 0.432 4.781 4.350 -0.000 0.000 0.290 10 T C -0.009 174.699 174.700 0.013 0.000 0.966 10 T CA -0.472 61.638 62.100 0.017 0.000 1.060 10 T CB 0.657 69.541 68.868 0.027 0.000 0.927 10 T HN 0.323 nan 8.240 nan 0.000 0.485 11 K N 4.450 124.849 120.400 -0.002 0.000 2.278 11 K HA 0.088 4.408 4.320 -0.000 0.000 0.237 11 K C 1.608 178.225 176.600 0.028 0.000 1.229 11 K CA -0.222 56.068 56.287 0.005 0.000 1.155 11 K CB 0.089 32.581 32.500 -0.013 0.000 1.590 11 K HN 0.686 nan 8.250 nan 0.000 0.290 12 T N 0.806 115.378 114.554 0.031 0.000 2.737 12 T HA -0.264 4.086 4.350 -0.000 0.000 0.269 12 T C 1.859 176.586 174.700 0.045 0.000 1.040 12 T CA 1.733 63.857 62.100 0.040 0.000 1.142 12 T CB 0.043 68.928 68.868 0.028 0.000 0.861 12 T HN 0.421 nan 8.240 nan 0.000 0.456 13 Q N 0.513 120.334 119.800 0.035 0.000 2.224 13 Q HA 0.071 4.410 4.340 -0.000 0.000 0.203 13 Q C 2.248 178.278 176.000 0.050 0.000 0.970 13 Q CA 1.345 57.168 55.803 0.032 0.000 0.865 13 Q CB -0.250 28.501 28.738 0.021 0.000 0.922 13 Q HN 0.567 nan 8.270 nan 0.000 0.445 14 R N -0.108 120.432 120.500 0.067 0.000 2.285 14 R HA 0.003 4.343 4.340 -0.000 0.000 0.213 14 R C 1.339 177.746 176.300 0.179 0.000 1.068 14 R CA 1.299 57.461 56.100 0.104 0.000 1.004 14 R CB -0.153 30.201 30.300 0.091 0.000 0.873 14 R HN 0.498 nan 8.270 nan 0.000 0.467 15 I N -5.120 115.550 120.570 0.168 0.000 4.147 15 I HA 0.383 4.553 4.170 -0.000 0.000 0.329 15 I C 1.637 177.839 176.117 0.142 0.000 1.424 15 I CA -0.135 61.313 61.300 0.247 0.000 1.127 15 I CB 0.649 38.777 38.000 0.214 0.000 1.128 15 I HN -0.205 nan 8.210 nan 0.000 0.417 16 A N 2.113 124.971 122.820 0.063 0.000 1.933 16 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 16 A C 2.457 180.026 177.584 -0.026 0.000 1.175 16 A CA 2.181 54.229 52.037 0.017 0.000 0.628 16 A CB -0.819 18.183 19.000 0.003 0.000 0.814 16 A HN 0.650 nan 8.150 nan 0.000 0.444 17 S N -1.076 114.557 115.700 -0.113 0.000 2.595 17 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 17 S C 0.881 175.282 174.600 -0.332 0.000 0.974 17 S CA 0.850 58.909 58.200 -0.235 0.000 0.942 17 S CB -0.562 62.447 63.200 -0.318 0.000 0.766 17 S HN 0.708 nan 8.310 nan 0.000 0.536 18 H N 0.951 120.035 119.070 0.024 0.000 2.567 18 H HA 0.330 4.886 4.556 -0.000 0.000 0.267 18 H C 1.461 176.662 175.328 -0.211 0.000 1.148 18 H CA 0.507 56.474 56.048 -0.135 0.000 1.031 18 H CB 0.209 29.859 29.762 -0.187 0.000 1.691 18 H HN 0.621 nan 8.280 nan 0.000 0.588 19 S N 0.666 116.391 115.700 0.042 0.000 2.474 19 S HA -0.168 4.302 4.470 -0.000 0.000 0.235 19 S C 1.720 176.329 174.600 0.016 0.000 0.997 19 S CA 0.864 59.077 58.200 0.022 0.000 0.949 19 S CB -0.546 62.681 63.200 0.044 0.000 0.766 19 S HN 0.624 nan 8.310 nan 0.000 0.517 20 H N 0.444 119.499 119.070 -0.023 0.000 2.551 20 H HA 0.289 4.844 4.556 -0.000 0.000 0.266 20 H C 0.231 175.540 175.328 -0.032 0.000 0.964 20 H CA 0.031 56.061 56.048 -0.031 0.000 1.180 20 H CB -0.857 28.882 29.762 -0.039 0.000 1.408 20 H HN 0.274 nan 8.280 nan 0.000 0.563 21 V N 3.463 123.036 119.914 -0.569 0.000 2.415 21 V HA 0.022 4.142 4.120 -0.000 0.000 0.267 21 V C 0.794 176.762 176.094 -0.209 0.000 1.042 21 V CA 0.115 62.187 62.300 -0.380 0.000 1.000 21 V CB 1.139 32.714 31.823 -0.414 0.000 1.015 21 V HN 0.293 nan 8.190 nan 0.000 0.478 22 K N 3.235 123.555 120.400 -0.133 0.000 2.380 22 K HA 0.409 4.729 4.320 -0.000 0.000 0.198 22 K C 0.669 177.212 176.600 -0.094 0.000 1.070 22 K CA 0.656 56.885 56.287 -0.097 0.000 1.040 22 K CB 1.584 34.051 32.500 -0.055 0.000 0.903 22 K HN 0.830 nan 8.250 nan 0.000 0.549 23 G N -0.153 108.587 108.800 -0.101 0.000 2.325 23 G HA2 0.151 4.111 3.960 -0.000 0.000 0.295 23 G HA3 0.151 4.111 3.960 -0.000 0.000 0.295 23 G C -0.415 174.438 174.900 -0.078 0.000 1.274 23 G CA -0.821 44.227 45.100 -0.087 0.000 0.857 23 G HN -0.033 nan 8.290 nan 0.000 0.499 24 L N 1.040 122.227 121.223 -0.059 0.000 2.529 24 L HA 0.338 4.678 4.340 -0.000 0.000 0.223 24 L C 1.997 178.852 176.870 -0.025 0.000 1.113 24 L CA 0.904 55.717 54.840 -0.045 0.000 0.861 24 L CB 0.045 42.080 42.059 -0.040 0.000 1.012 24 L HN 1.473 nan 8.230 nan 0.000 0.461 25 G N 1.254 110.040 108.800 -0.023 0.000 2.246 25 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.273 25 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.273 25 G C -0.008 174.888 174.900 -0.006 0.000 1.055 25 G CA -0.015 45.078 45.100 -0.011 0.000 0.851 25 G HN 0.235 nan 8.290 nan 0.000 0.500 26 L N 0.705 121.923 121.223 -0.009 0.000 2.325 26 L HA 0.462 4.802 4.340 -0.000 0.000 0.279 26 L C 0.902 177.770 176.870 -0.004 0.000 1.054 26 L CA -1.141 53.697 54.840 -0.005 0.000 0.804 26 L CB 0.963 43.018 42.059 -0.006 0.000 1.200 26 L HN 0.398 nan 8.230 nan 0.000 0.436 27 D N 2.016 122.415 120.400 -0.001 0.000 2.372 27 D HA -0.097 4.542 4.640 -0.000 0.000 0.243 27 D C 1.014 177.313 176.300 -0.002 0.000 1.297 27 D CA -0.297 53.703 54.000 -0.001 0.000 0.958 27 D CB 0.490 41.291 40.800 0.001 0.000 1.114 27 D HN 0.666 nan 8.370 nan 0.000 0.496 28 E N -0.463 119.736 120.200 -0.001 0.000 2.333 28 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 28 E C 0.895 177.494 176.600 -0.001 0.000 1.010 28 E CA 1.446 57.846 56.400 -0.002 0.000 0.841 28 E CB -0.550 29.150 29.700 -0.001 0.000 0.757 28 E HN 0.418 nan 8.360 nan 0.000 0.508 29 S N -1.228 114.471 115.700 -0.000 0.000 2.602 29 S HA 0.496 4.966 4.470 -0.000 0.000 0.240 29 S C 1.304 175.904 174.600 0.001 0.000 0.992 29 S CA 0.077 58.277 58.200 0.001 0.000 0.971 29 S CB 0.558 63.759 63.200 0.001 0.000 0.855 29 S HN 0.475 nan 8.310 nan 0.000 0.481 30 G N 0.986 109.786 108.800 -0.000 0.000 2.179 30 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 30 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 30 G C -0.095 174.806 174.900 0.002 0.000 0.977 30 G CA 0.336 45.436 45.100 0.000 0.000 0.641 30 G HN 0.556 nan 8.290 nan 0.000 0.533 31 L N 0.641 121.866 121.223 0.003 0.000 2.379 31 L HA 0.711 5.051 4.340 -0.000 0.000 0.269 31 L C 0.961 177.834 176.870 0.006 0.000 1.084 31 L CA -0.274 54.569 54.840 0.005 0.000 0.802 31 L CB 1.655 43.718 42.059 0.006 0.000 1.175 31 L HN 0.249 nan 8.230 nan 0.000 0.448 32 A N 2.023 124.848 122.820 0.009 0.000 2.650 32 A HA 0.285 4.604 4.320 -0.000 0.000 0.320 32 A C 0.771 178.363 177.584 0.012 0.000 1.466 32 A CA -0.465 51.578 52.037 0.011 0.000 1.099 32 A CB -0.043 18.966 19.000 0.016 0.000 1.136 32 A HN 0.671 nan 8.150 nan 0.000 0.532 33 K N 0.884 121.289 120.400 0.009 0.000 2.296 33 K HA -0.048 4.271 4.320 -0.000 0.000 0.200 33 K C 1.137 177.743 176.600 0.011 0.000 1.048 33 K CA 1.718 58.010 56.287 0.009 0.000 0.966 33 K CB 0.148 32.651 32.500 0.007 0.000 0.754 33 K HN 0.986 nan 8.250 nan 0.000 0.466 34 Q N -1.957 117.850 119.800 0.011 0.000 1.574 34 Q HA 0.471 4.811 4.340 -0.000 0.000 0.159 34 Q C -1.047 174.962 176.000 0.014 0.000 0.401 34 Q CA -0.673 55.138 55.803 0.012 0.000 0.683 34 Q CB 0.824 29.567 28.738 0.008 0.000 0.829 34 Q HN -0.066 nan 8.270 nan 0.000 0.152 35 A N 0.151 122.977 122.820 0.010 0.000 2.437 35 A HA 0.913 5.232 4.320 -0.000 0.000 0.293 35 A C -1.400 176.188 177.584 0.006 0.000 1.038 35 A CA 0.037 52.080 52.037 0.009 0.000 0.708 35 A CB 1.903 20.905 19.000 0.003 0.000 1.251 35 A HN 0.991 nan 8.150 nan 0.000 0.409 36 A N 0.853 123.677 122.820 0.007 0.000 2.605 36 A HA 0.743 5.063 4.320 -0.000 0.000 0.294 36 A C 0.369 177.954 177.584 0.002 0.000 1.062 36 A CA 0.223 52.262 52.037 0.003 0.000 0.682 36 A CB 0.080 19.080 19.000 0.001 0.000 1.278 36 A HN 2.207 nan 8.150 nan 0.000 0.410 37 S N -0.238 115.461 115.700 -0.001 0.000 3.521 37 S HA -0.050 4.420 4.470 -0.000 0.000 0.328 37 S C 1.799 176.398 174.600 -0.002 0.000 1.165 37 S CA 2.125 60.319 58.200 -0.010 0.000 0.941 37 S CB -1.619 61.566 63.200 -0.026 0.000 0.951 37 S HN 2.884 nan 8.310 nan 0.000 0.539 38 G N -0.693 108.129 108.800 0.036 0.000 2.217 38 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.246 38 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.246 38 G C -0.054 174.932 174.900 0.142 0.000 0.990 38 G CA 0.212 45.385 45.100 0.123 0.000 0.627 38 G HN 0.703 nan 8.290 nan 0.000 0.522 39 L N 1.016 122.270 121.223 0.052 0.000 2.312 39 L HA 0.694 5.034 4.340 -0.000 0.000 0.281 39 L C 0.188 177.071 176.870 0.023 0.000 1.070 39 L CA -1.043 53.821 54.840 0.040 0.000 0.805 39 L CB 1.790 43.860 42.059 0.019 0.000 1.174 39 L HN -0.052 nan 8.230 nan 0.000 0.434 40 V N 2.118 122.036 119.914 0.007 0.000 2.540 40 V HA 0.728 4.848 4.120 -0.000 0.000 0.302 40 V C 0.692 176.817 176.094 0.052 0.000 1.035 40 V CA 0.090 62.385 62.300 -0.008 0.000 0.873 40 V CB 1.137 32.909 31.823 -0.086 0.000 0.992 40 V HN 1.068 nan 8.190 nan 0.000 0.428 41 G N 3.609 112.457 108.800 0.079 0.000 2.564 41 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.273 41 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.273 41 G C 0.177 175.171 174.900 0.156 0.000 1.242 41 G CA 0.753 45.935 45.100 0.137 0.000 0.951 41 G HN 1.420 nan 8.290 nan 0.000 0.564 42 Q N -0.992 118.920 119.800 0.187 0.000 2.453 42 Q HA -0.188 4.152 4.340 -0.000 0.000 0.294 42 Q C 1.162 177.203 176.000 0.068 0.000 1.295 42 Q CA 2.094 57.970 55.803 0.122 0.000 0.853 42 Q CB -1.253 27.596 28.738 0.185 0.000 1.193 42 Q HN 0.781 nan 8.270 nan 0.000 0.461 43 E N -0.855 119.378 120.200 0.054 0.000 2.047 43 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 43 E C 1.375 177.990 176.600 0.026 0.000 0.987 43 E CA 1.266 57.688 56.400 0.037 0.000 0.799 43 E CB -0.164 29.556 29.700 0.033 0.000 0.752 43 E HN 0.575 nan 8.360 nan 0.000 0.449 44 N N 0.262 118.975 118.700 0.022 0.000 2.069 44 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 44 N C 1.568 177.087 175.510 0.016 0.000 1.031 44 N CA 1.729 54.789 53.050 0.016 0.000 0.852 44 N CB -0.237 38.258 38.487 0.013 0.000 1.018 44 N HN 0.186 nan 8.380 nan 0.000 0.423 45 A N 0.240 123.071 122.820 0.017 0.000 1.930 45 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 45 A C 2.235 179.828 177.584 0.014 0.000 1.175 45 A CA 1.146 53.193 52.037 0.017 0.000 0.627 45 A CB -0.451 18.559 19.000 0.017 0.000 0.815 45 A HN 0.317 nan 8.150 nan 0.000 0.443 46 R N -0.252 120.258 120.500 0.017 0.000 2.073 46 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 46 R C 2.143 178.446 176.300 0.004 0.000 1.134 46 R CA 1.751 57.856 56.100 0.008 0.000 0.952 46 R CB -0.294 30.014 30.300 0.014 0.000 0.850 46 R HN 0.691 nan 8.270 nan 0.000 0.433 47 E N 0.110 120.315 120.200 0.009 0.000 2.077 47 E HA -0.187 4.162 4.350 -0.000 0.000 0.193 47 E C 2.022 178.626 176.600 0.007 0.000 0.989 47 E CA 1.186 57.590 56.400 0.007 0.000 0.800 47 E CB -0.123 29.582 29.700 0.009 0.000 0.746 47 E HN 0.376 nan 8.360 nan 0.000 0.452 48 A N 0.819 123.645 122.820 0.010 0.000 1.902 48 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 48 A C 2.409 179.999 177.584 0.009 0.000 1.181 48 A CA 1.183 53.227 52.037 0.011 0.000 0.623 48 A CB -0.827 18.183 19.000 0.016 0.000 0.818 48 A HN 0.371 nan 8.150 nan 0.000 0.443 49 C N -0.880 118.423 119.300 0.004 0.000 2.422 49 C HA 0.008 4.468 4.460 -0.000 0.000 0.279 49 C C 2.952 177.938 174.990 -0.007 0.000 1.305 49 C CA 0.417 59.433 59.018 -0.003 0.000 1.757 49 C CB -1.671 26.059 27.740 -0.016 0.000 1.962 49 C HN 0.711 nan 8.230 nan 0.000 0.499 50 G N 0.604 109.400 108.800 -0.006 0.000 2.440 50 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 50 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 50 G C 1.660 176.559 174.900 -0.002 0.000 1.154 50 G CA 1.390 46.486 45.100 -0.007 0.000 0.767 50 G HN 0.402 nan 8.290 nan 0.000 0.552 51 V N 1.552 121.467 119.914 0.002 0.000 2.343 51 V HA -0.166 3.953 4.120 -0.000 0.000 0.247 51 V C 2.815 178.913 176.094 0.005 0.000 1.051 51 V CA 1.217 63.520 62.300 0.005 0.000 1.036 51 V CB -0.373 31.454 31.823 0.008 0.000 0.654 51 V HN 0.271 nan 8.190 nan 0.000 0.451 52 I N -0.023 120.551 120.570 0.006 0.000 2.208 52 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 52 I C 2.498 178.617 176.117 0.003 0.000 1.097 52 I CA 1.501 62.806 61.300 0.008 0.000 1.363 52 I CB -1.231 36.776 38.000 0.011 0.000 1.051 52 I HN 0.172 nan 8.210 nan 0.000 0.413 53 V N 0.894 120.807 119.914 -0.002 0.000 2.332 53 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 53 V C 2.559 178.651 176.094 -0.003 0.000 1.055 53 V CA 1.657 63.953 62.300 -0.006 0.000 1.038 53 V CB -0.593 31.222 31.823 -0.014 0.000 0.651 53 V HN 0.377 nan 8.190 nan 0.000 0.450 54 E N 0.011 120.211 120.200 -0.001 0.000 2.106 54 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 54 E C 2.214 178.815 176.600 0.002 0.000 0.984 54 E CA 0.939 57.339 56.400 -0.000 0.000 0.806 54 E CB -0.320 29.380 29.700 0.000 0.000 0.750 54 E HN 0.524 nan 8.360 nan 0.000 0.458 55 L N 0.454 121.679 121.223 0.004 0.000 2.083 55 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 55 L C 2.477 179.350 176.870 0.005 0.000 1.083 55 L CA 0.822 55.665 54.840 0.005 0.000 0.752 55 L CB -0.371 41.693 42.059 0.007 0.000 0.899 55 L HN 0.071 nan 8.230 nan 0.000 0.433 56 I N -0.422 120.151 120.570 0.005 0.000 2.202 56 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 56 I C 2.481 178.601 176.117 0.004 0.000 1.091 56 I CA 1.324 62.627 61.300 0.005 0.000 1.368 56 I CB -0.266 37.738 38.000 0.007 0.000 1.058 56 I HN 0.154 nan 8.210 nan 0.000 0.410 57 K N 0.294 120.695 120.400 0.002 0.000 2.147 57 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 57 K C 1.874 178.475 176.600 0.002 0.000 1.049 57 K CA 1.363 57.651 56.287 0.002 0.000 0.936 57 K CB -0.129 32.370 32.500 -0.000 0.000 0.722 57 K HN 0.202 nan 8.250 nan 0.000 0.446 58 S N 0.632 116.333 115.700 0.002 0.000 2.575 58 S HA 0.080 4.549 4.470 -0.000 0.000 0.215 58 S C -0.276 174.325 174.600 0.002 0.000 0.966 58 S CA -0.025 58.176 58.200 0.002 0.000 0.911 58 S CB 0.069 63.270 63.200 0.002 0.000 0.780 58 S HN 0.222 nan 8.310 nan 0.000 0.514 59 K N 1.099 121.500 120.400 0.002 0.000 3.419 59 K HA -0.157 4.163 4.320 -0.000 0.000 0.272 59 K C -0.206 176.394 176.600 0.001 0.000 0.973 59 K CA 0.372 56.660 56.287 0.001 0.000 0.749 59 K CB -0.825 31.675 32.500 0.000 0.000 1.403 59 K HN 0.181 nan 8.250 nan 0.000 0.456 60 K N -0.076 120.325 120.400 0.002 0.000 2.469 60 K HA 0.199 4.518 4.320 -0.000 0.000 0.204 60 K C 0.741 177.344 176.600 0.004 0.000 1.047 60 K CA -0.208 56.081 56.287 0.003 0.000 1.072 60 K CB 0.514 33.017 32.500 0.004 0.000 0.863 60 K HN 0.197 nan 8.250 nan 0.000 0.530 61 M N 0.428 120.030 119.600 0.003 0.000 2.428 61 M HA 0.197 4.677 4.480 -0.000 0.000 0.239 61 M C 0.472 176.771 176.300 -0.001 0.000 1.121 61 M CA -0.268 55.034 55.300 0.004 0.000 1.019 61 M CB -0.335 32.268 32.600 0.006 0.000 1.485 61 M HN -0.071 nan 8.290 nan 0.000 0.484 62 A N 0.550 123.367 122.820 -0.004 0.000 2.580 62 A HA 0.359 4.679 4.320 -0.000 0.000 0.244 62 A C 1.501 179.078 177.584 -0.012 0.000 1.045 62 A CA 1.145 53.175 52.037 -0.011 0.000 0.761 62 A CB -0.679 18.315 19.000 -0.010 0.000 0.962 62 A HN 0.901 nan 8.150 nan 0.000 0.512 63 G N 2.357 111.143 108.800 -0.023 0.000 2.179 63 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 63 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 63 G C 0.309 175.194 174.900 -0.025 0.000 0.977 63 G CA 0.695 45.777 45.100 -0.029 0.000 0.641 63 G HN 0.982 nan 8.290 nan 0.000 0.533 64 R N -0.182 120.311 120.500 -0.011 0.000 2.803 64 R HA 0.836 5.176 4.340 -0.000 0.000 0.276 64 R C 0.010 176.320 176.300 0.017 0.000 0.978 64 R CA -0.062 56.043 56.100 0.009 0.000 0.939 64 R CB 2.015 32.326 30.300 0.017 0.000 1.179 64 R HN 0.604 nan 8.270 nan 0.000 0.472 65 A N 1.152 124.001 122.820 0.048 0.000 2.483 65 A HA 0.789 5.109 4.320 -0.000 0.000 0.286 65 A C -1.195 176.436 177.584 0.079 0.000 1.207 65 A CA -0.637 51.430 52.037 0.050 0.000 0.764 65 A CB 1.648 20.699 19.000 0.084 0.000 1.341 65 A HN 0.333 nan 8.150 nan 0.000 0.428 66 V N 0.038 119.992 119.914 0.067 0.000 2.769 66 V HA 0.666 4.786 4.120 -0.000 0.000 0.312 66 V C -1.079 175.119 176.094 0.173 0.000 1.061 66 V CA -0.480 61.878 62.300 0.097 0.000 0.931 66 V CB 1.504 33.366 31.823 0.065 0.000 1.010 66 V HN 0.854 nan 8.190 nan 0.000 0.433 67 L N 4.868 126.188 121.223 0.161 0.000 2.381 67 L HA 0.664 5.004 4.340 -0.000 0.000 0.274 67 L C -1.158 175.765 176.870 0.090 0.000 0.988 67 L CA -0.062 54.876 54.840 0.163 0.000 0.824 67 L CB 1.575 43.690 42.059 0.092 0.000 1.263 67 L HN 0.568 nan 8.230 nan 0.000 0.410 68 L N 5.472 126.767 121.223 0.120 0.000 2.272 68 L HA 0.837 5.177 4.340 -0.000 0.000 0.289 68 L C -0.069 176.829 176.870 0.047 0.000 1.032 68 L CA -0.438 54.459 54.840 0.094 0.000 0.810 68 L CB 1.552 43.702 42.059 0.153 0.000 1.205 68 L HN 0.811 nan 8.230 nan 0.000 0.422 69 A N 2.862 125.683 122.820 0.003 0.000 2.335 69 A HA 0.939 5.259 4.320 -0.000 0.000 0.304 69 A C -0.098 177.506 177.584 0.032 0.000 1.118 69 A CA -0.132 51.889 52.037 -0.025 0.000 0.757 69 A CB 1.447 20.383 19.000 -0.107 0.000 1.188 69 A HN 0.801 nan 8.150 nan 0.000 0.460 70 G N 1.820 110.651 108.800 0.052 0.000 2.328 70 G HA2 0.569 4.528 3.960 -0.000 0.000 0.295 70 G HA3 0.569 4.528 3.960 -0.000 0.000 0.295 70 G C -3.592 171.340 174.900 0.053 0.000 1.413 70 G CA -0.736 44.390 45.100 0.042 0.000 0.817 70 G HN 0.481 nan 8.290 nan 0.000 0.546 71 P HA 0.268 nan 4.420 nan 0.000 0.270 71 P C -2.486 174.854 177.300 0.066 0.000 1.227 71 P CA -0.813 62.312 63.100 0.042 0.000 0.788 71 P CB -0.276 31.435 31.700 0.018 0.000 0.926 72 P HA 0.061 nan 4.420 nan 0.000 0.265 72 P C 0.672 178.040 177.300 0.113 0.000 1.193 72 P CA 1.274 64.435 63.100 0.102 0.000 0.765 72 P CB -0.091 31.664 31.700 0.092 0.000 0.823 73 G N 2.154 111.039 108.800 0.143 0.000 2.225 73 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.264 73 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.264 73 G C 0.392 175.432 174.900 0.233 0.000 1.060 73 G CA 0.412 45.619 45.100 0.178 0.000 0.833 73 G HN 0.711 nan 8.290 nan 0.000 0.498 74 T N -3.397 111.265 114.554 0.181 0.000 3.252 74 T HA 0.528 4.878 4.350 -0.000 0.000 0.286 74 T C 1.784 176.594 174.700 0.184 0.000 1.013 74 T CA 1.014 63.176 62.100 0.102 0.000 0.914 74 T CB 0.701 69.517 68.868 -0.085 0.000 1.131 74 T HN 2.100 nan 8.240 nan 0.000 0.529 75 G N 2.168 111.118 108.800 0.251 0.000 2.143 75 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.248 75 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.248 75 G C 0.856 175.806 174.900 0.084 0.000 0.991 75 G CA 0.525 45.744 45.100 0.198 0.000 0.689 75 G HN 0.575 nan 8.290 nan 0.000 0.522 76 K N -0.548 119.910 120.400 0.096 0.000 2.063 76 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 76 K C 2.605 179.136 176.600 -0.116 0.000 1.048 76 K CA 1.890 58.222 56.287 0.076 0.000 0.928 76 K CB -0.316 32.307 32.500 0.204 0.000 0.713 76 K HN 0.419 nan 8.250 nan 0.000 0.442 77 T N 1.148 115.623 114.554 -0.132 0.000 2.770 77 T HA -0.091 4.258 4.350 -0.000 0.000 0.263 77 T C 2.093 176.393 174.700 -0.668 0.000 1.039 77 T CA 1.209 62.991 62.100 -0.530 0.000 1.142 77 T CB -0.316 68.477 68.868 -0.125 0.000 0.868 77 T HN 0.309 nan 8.240 nan 0.000 0.435 78 A N 1.568 124.132 122.820 -0.427 0.000 1.892 78 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 78 A C 2.331 179.708 177.584 -0.345 0.000 1.188 78 A CA 1.488 53.301 52.037 -0.373 0.000 0.631 78 A CB -1.042 17.946 19.000 -0.019 0.000 0.822 78 A HN 0.478 nan 8.150 nan 0.000 0.447 79 L N -1.046 120.036 121.223 -0.234 0.000 2.046 79 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 79 L C 3.144 179.859 176.870 -0.258 0.000 1.077 79 L CA 1.028 55.756 54.840 -0.187 0.000 0.747 79 L CB -0.644 41.363 42.059 -0.086 0.000 0.896 79 L HN 0.456 nan 8.230 nan 0.000 0.432 80 A N 0.147 122.750 122.820 -0.362 0.000 1.892 80 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 80 A C 2.303 179.586 177.584 -0.503 0.000 1.188 80 A CA 1.946 53.776 52.037 -0.345 0.000 0.631 80 A CB -0.829 17.809 19.000 -0.603 0.000 0.822 80 A HN 0.409 nan 8.150 nan 0.000 0.447 81 L N -0.959 119.731 121.223 -0.888 0.000 2.093 81 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 81 L C 2.760 179.226 176.870 -0.673 0.000 1.085 81 L CA 1.418 55.485 54.840 -1.288 0.000 0.755 81 L CB -0.306 41.042 42.059 -1.185 0.000 0.904 81 L HN 0.386 nan 8.230 nan 0.000 0.435 82 A N 0.127 122.680 122.820 -0.444 0.000 1.898 82 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 82 A C 2.143 179.603 177.584 -0.207 0.000 1.181 82 A CA 1.800 53.672 52.037 -0.275 0.000 0.620 82 A CB -0.785 18.094 19.000 -0.201 0.000 0.819 82 A HN 0.472 nan 8.150 nan 0.000 0.442 83 I N -0.109 120.348 120.570 -0.189 0.000 2.151 83 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 83 I C 2.948 179.004 176.117 -0.101 0.000 1.080 83 I CA 1.338 62.572 61.300 -0.111 0.000 1.339 83 I CB -0.281 37.678 38.000 -0.068 0.000 1.039 83 I HN 0.373 nan 8.210 nan 0.000 0.409 84 A N -0.314 122.420 122.820 -0.143 0.000 1.969 84 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 84 A C 2.256 179.780 177.584 -0.099 0.000 1.169 84 A CA 1.159 53.145 52.037 -0.084 0.000 0.635 84 A CB -0.381 18.591 19.000 -0.047 0.000 0.810 84 A HN 0.404 nan 8.150 nan 0.000 0.445 85 Q N -0.074 119.631 119.800 -0.159 0.000 2.084 85 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 85 Q C 1.785 177.738 176.000 -0.079 0.000 0.978 85 Q CA 1.384 57.114 55.803 -0.122 0.000 0.844 85 Q CB -0.386 28.262 28.738 -0.151 0.000 0.898 85 Q HN 0.673 nan 8.270 nan 0.000 0.426 86 E N 0.538 120.692 120.200 -0.077 0.000 2.204 86 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 86 E C 2.145 178.726 176.600 -0.032 0.000 0.990 86 E CA 0.559 56.929 56.400 -0.050 0.000 0.821 86 E CB -0.042 29.629 29.700 -0.048 0.000 0.750 86 E HN 0.380 nan 8.360 nan 0.000 0.477 87 L N -0.591 120.614 121.223 -0.029 0.000 2.179 87 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 87 L C 1.217 178.082 176.870 -0.008 0.000 1.096 87 L CA 0.704 55.536 54.840 -0.012 0.000 0.779 87 L CB 0.025 42.082 42.059 -0.002 0.000 0.922 87 L HN 0.051 nan 8.230 nan 0.000 0.443 88 G N -1.700 107.092 108.800 -0.014 0.000 2.384 88 G HA2 0.116 4.076 3.960 -0.000 0.000 0.300 88 G HA3 0.116 4.076 3.960 -0.000 0.000 0.300 88 G C 0.275 175.167 174.900 -0.014 0.000 1.582 88 G CA 0.040 45.134 45.100 -0.009 0.000 0.875 88 G HN -0.084 nan 8.290 nan 0.000 0.628 89 S N -0.069 115.624 115.700 -0.013 0.000 2.402 89 S HA -0.066 4.404 4.470 -0.000 0.000 0.229 89 S C 1.558 176.156 174.600 -0.003 0.000 1.021 89 S CA 1.457 59.647 58.200 -0.016 0.000 0.974 89 S CB -0.103 63.088 63.200 -0.014 0.000 0.800 89 S HN 0.566 nan 8.310 nan 0.000 0.484 90 K N 1.016 121.420 120.400 0.006 0.000 2.417 90 K HA 0.299 4.619 4.320 -0.000 0.000 0.196 90 K C -0.576 176.039 176.600 0.026 0.000 1.023 90 K CA -0.141 56.157 56.287 0.017 0.000 1.122 90 K CB 0.435 32.947 32.500 0.019 0.000 0.850 90 K HN 0.196 nan 8.250 nan 0.000 0.521 91 V N 4.008 123.937 119.914 0.024 0.000 2.455 91 V HA 0.094 4.213 4.120 -0.000 0.000 0.273 91 V C -2.169 173.961 176.094 0.061 0.000 1.045 91 V CA -1.848 60.474 62.300 0.036 0.000 0.976 91 V CB 0.442 32.282 31.823 0.028 0.000 0.993 91 V HN 0.079 nan 8.190 nan 0.000 0.475 92 P HA 0.160 nan 4.420 nan 0.000 0.268 92 P C -0.946 176.440 177.300 0.143 0.000 1.204 92 P CA -0.009 63.141 63.100 0.083 0.000 0.768 92 P CB 0.249 31.979 31.700 0.051 0.000 0.842 93 F N 4.001 123.935 119.950 -0.027 0.000 2.477 93 F HA 0.457 4.984 4.527 -0.000 0.000 0.335 93 F C -1.146 174.635 175.800 -0.033 0.000 1.130 93 F CA -1.073 56.905 58.000 -0.037 0.000 0.948 93 F CB 0.929 39.894 39.000 -0.059 0.000 1.154 93 F HN 0.319 nan 8.300 nan 0.000 0.439 94 C N 10.290 129.240 119.300 -0.583 0.000 2.294 94 C HA 0.640 5.100 4.460 -0.000 0.000 0.319 94 C C -2.618 171.946 174.990 -0.710 0.000 1.164 94 C CA -2.098 56.609 59.018 -0.518 0.000 1.497 94 C CB 0.095 27.645 27.740 -0.316 0.000 2.061 94 C HN 0.663 nan 8.230 nan 0.000 0.438 95 P HA 0.424 nan 4.420 nan 0.000 0.292 95 P C -0.833 176.362 177.300 -0.175 0.000 1.287 95 P CA -0.015 62.897 63.100 -0.313 0.000 0.800 95 P CB 1.282 32.943 31.700 -0.065 0.000 0.945 96 M N 1.732 121.223 119.600 -0.182 0.000 2.667 96 M HA 0.719 5.199 4.480 -0.000 0.000 0.286 96 M C -1.671 174.518 176.300 -0.186 0.000 1.270 96 M CA -1.164 54.026 55.300 -0.182 0.000 0.826 96 M CB 1.994 34.452 32.600 -0.236 0.000 1.743 96 M HN -0.100 nan 8.290 nan 0.000 0.460 97 V N 1.240 121.065 119.914 -0.149 0.000 2.555 97 V HA 0.496 4.616 4.120 -0.000 0.000 0.302 97 V C 1.091 177.085 176.094 -0.166 0.000 1.038 97 V CA -0.053 62.162 62.300 -0.142 0.000 0.887 97 V CB 1.302 33.083 31.823 -0.071 0.000 0.991 97 V HN 1.122 nan 8.190 nan 0.000 0.434 98 G N 2.294 110.982 108.800 -0.187 0.000 2.450 98 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 98 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 98 G C 1.636 176.428 174.900 -0.180 0.000 1.130 98 G CA 1.289 46.264 45.100 -0.208 0.000 0.760 98 G HN 0.875 nan 8.290 nan 0.000 0.557 99 S N 0.481 116.131 115.700 -0.083 0.000 2.469 99 S HA -0.055 4.415 4.470 -0.000 0.000 0.238 99 S C 1.804 176.407 174.600 0.004 0.000 0.998 99 S CA 1.422 59.655 58.200 0.055 0.000 0.957 99 S CB -0.260 62.980 63.200 0.067 0.000 0.764 99 S HN 0.583 nan 8.310 nan 0.000 0.514 100 E N 1.096 121.239 120.200 -0.095 0.000 2.472 100 E HA -0.049 4.301 4.350 -0.000 0.000 0.200 100 E C 1.965 178.452 176.600 -0.189 0.000 1.046 100 E CA 0.923 57.257 56.400 -0.109 0.000 0.871 100 E CB -0.323 29.305 29.700 -0.121 0.000 0.806 100 E HN 0.741 nan 8.360 nan 0.000 0.533 101 V N -1.693 118.009 119.914 -0.354 0.000 3.041 101 V HA -0.108 4.011 4.120 -0.000 0.000 0.260 101 V C 0.679 176.476 176.094 -0.495 0.000 1.105 101 V CA 0.635 62.646 62.300 -0.482 0.000 1.125 101 V CB -0.879 30.559 31.823 -0.640 0.000 0.730 101 V HN 0.053 nan 8.190 nan 0.000 0.479 102 Y N 1.666 121.919 120.300 -0.077 0.000 2.393 102 Y HA 0.610 5.159 4.550 -0.000 0.000 0.338 102 Y C 0.638 176.510 175.900 -0.048 0.000 1.029 102 Y CA 0.672 58.737 58.100 -0.058 0.000 1.239 102 Y CB 0.914 39.344 38.460 -0.049 0.000 1.170 102 Y HN 0.252 nan 8.280 nan 0.000 0.515 103 S N 0.851 116.600 115.700 0.083 0.000 2.547 103 S HA 0.315 4.785 4.470 -0.000 0.000 0.270 103 S C 0.192 174.812 174.600 0.033 0.000 1.150 103 S CA -0.661 57.563 58.200 0.039 0.000 0.850 103 S CB 1.177 64.376 63.200 -0.002 0.000 1.118 103 S HN 0.612 nan 8.310 nan 0.000 0.461 104 T N 2.356 116.924 114.554 0.023 0.000 3.065 104 T HA 0.114 4.464 4.350 -0.000 0.000 0.252 104 T C 1.228 175.931 174.700 0.006 0.000 1.099 104 T CA 0.255 62.364 62.100 0.015 0.000 1.063 104 T CB -0.049 68.827 68.868 0.013 0.000 0.948 104 T HN 0.571 nan 8.240 nan 0.000 0.506 105 E N 1.220 121.421 120.200 0.002 0.000 2.046 105 E HA 0.205 4.555 4.350 -0.000 0.000 0.190 105 E C 0.872 177.467 176.600 -0.009 0.000 0.982 105 E CA 0.472 56.870 56.400 -0.003 0.000 0.800 105 E CB 0.320 30.017 29.700 -0.004 0.000 0.756 105 E HN 0.471 nan 8.360 nan 0.000 0.449 106 I N 0.130 120.690 120.570 -0.016 0.000 2.730 106 I HA 0.226 4.395 4.170 -0.000 0.000 0.298 106 I C -0.751 175.341 176.117 -0.043 0.000 1.089 106 I CA -0.887 60.396 61.300 -0.029 0.000 1.041 106 I CB 1.900 39.880 38.000 -0.034 0.000 1.235 106 I HN -0.207 nan 8.210 nan 0.000 0.423 107 K N 4.609 124.977 120.400 -0.054 0.000 2.168 107 K HA 0.213 4.533 4.320 -0.000 0.000 0.258 107 K C 0.755 177.278 176.600 -0.129 0.000 1.010 107 K CA -0.344 55.899 56.287 -0.074 0.000 0.929 107 K CB 0.926 33.385 32.500 -0.067 0.000 0.998 107 K HN 0.500 nan 8.250 nan 0.000 0.479 108 K N 0.250 120.557 120.400 -0.155 0.000 2.074 108 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 108 K C 1.841 178.259 176.600 -0.305 0.000 1.048 108 K CA 2.296 58.437 56.287 -0.243 0.000 0.926 108 K CB -0.118 32.238 32.500 -0.240 0.000 0.713 108 K HN 0.754 nan 8.250 nan 0.000 0.444 109 T N -1.801 112.546 114.554 -0.346 0.000 3.065 109 T HA 0.099 4.449 4.350 -0.000 0.000 0.252 109 T C 1.523 175.931 174.700 -0.486 0.000 1.099 109 T CA 0.029 61.744 62.100 -0.641 0.000 1.063 109 T CB 0.295 68.651 68.868 -0.853 0.000 0.948 109 T HN -0.003 nan 8.240 nan 0.000 0.506 110 E N 1.274 121.327 120.200 -0.246 0.000 2.106 110 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 110 E C 2.320 178.850 176.600 -0.116 0.000 0.984 110 E CA 0.755 57.077 56.400 -0.130 0.000 0.806 110 E CB -0.273 29.381 29.700 -0.078 0.000 0.750 110 E HN 0.430 nan 8.360 nan 0.000 0.458 111 V N 1.479 121.298 119.914 -0.160 0.000 2.307 111 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 111 V C 2.549 178.544 176.094 -0.164 0.000 1.045 111 V CA 1.316 63.524 62.300 -0.153 0.000 1.024 111 V CB -0.528 31.183 31.823 -0.186 0.000 0.651 111 V HN 0.194 nan 8.190 nan 0.000 0.449 112 L N -1.011 120.087 121.223 -0.208 0.000 2.083 112 L HA -0.224 4.115 4.340 -0.000 0.000 0.209 112 L C 2.512 179.435 176.870 0.088 0.000 1.083 112 L CA 1.873 56.630 54.840 -0.137 0.000 0.752 112 L CB -0.570 41.416 42.059 -0.121 0.000 0.899 112 L HN 0.375 nan 8.230 nan 0.000 0.433 113 M N -0.183 119.469 119.600 0.088 0.000 2.117 113 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 113 M C 2.172 178.578 176.300 0.177 0.000 1.065 113 M CA 1.722 57.179 55.300 0.261 0.000 1.114 113 M CB -0.288 32.414 32.600 0.170 0.000 1.361 113 M HN 0.070 nan 8.290 nan 0.000 0.408 114 E N 0.371 120.612 120.200 0.069 0.000 2.058 114 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 114 E C 1.850 178.418 176.600 -0.053 0.000 0.997 114 E CA 1.430 57.865 56.400 0.060 0.000 0.801 114 E CB -0.618 29.090 29.700 0.013 0.000 0.746 114 E HN 0.638 nan 8.360 nan 0.000 0.450 115 N N 0.188 118.810 118.700 -0.129 0.000 2.188 115 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 115 N C 1.891 177.283 175.510 -0.197 0.000 1.018 115 N CA 0.645 53.556 53.050 -0.230 0.000 0.858 115 N CB -0.488 37.808 38.487 -0.318 0.000 0.989 115 N HN 0.145 nan 8.380 nan 0.000 0.426 116 F N 1.640 121.569 119.950 -0.035 0.000 2.126 116 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 116 F C 2.509 178.306 175.800 -0.004 0.000 1.096 116 F CA 1.055 59.049 58.000 -0.009 0.000 1.255 116 F CB 0.066 39.090 39.000 0.041 0.000 0.997 116 F HN -0.034 nan 8.300 nan 0.000 0.479 117 R N -0.479 120.141 120.500 0.201 0.000 2.148 117 R HA -0.051 4.289 4.340 -0.000 0.000 0.223 117 R C 2.136 178.501 176.300 0.108 0.000 1.088 117 R CA 0.608 56.797 56.100 0.149 0.000 0.985 117 R CB -0.218 30.180 30.300 0.163 0.000 0.880 117 R HN 0.212 nan 8.270 nan 0.000 0.451 118 R N -0.105 120.414 120.500 0.032 0.000 2.189 118 R HA 0.020 4.360 4.340 -0.000 0.000 0.218 118 R C 1.334 177.621 176.300 -0.023 0.000 1.074 118 R CA 1.049 57.131 56.100 -0.030 0.000 0.991 118 R CB 0.184 30.374 30.300 -0.183 0.000 0.883 118 R HN 0.111 nan 8.270 nan 0.000 0.457 119 A N 0.121 122.935 122.820 -0.009 0.000 2.423 119 A HA 0.263 4.582 4.320 -0.000 0.000 0.246 119 A C 0.368 177.986 177.584 0.057 0.000 1.278 119 A CA -0.173 51.865 52.037 0.002 0.000 0.903 119 A CB 0.355 19.333 19.000 -0.037 0.000 0.997 119 A HN 0.063 nan 8.150 nan 0.000 0.510 120 I N 0.646 121.257 120.570 0.068 0.000 2.382 120 I HA 0.439 4.609 4.170 -0.000 0.000 0.286 120 I C 0.750 176.897 176.117 0.049 0.000 1.002 120 I CA -0.651 60.687 61.300 0.062 0.000 1.135 120 I CB 1.724 39.763 38.000 0.065 0.000 1.288 120 I HN 0.196 nan 8.210 nan 0.000 0.448 121 G N 5.701 114.526 108.800 0.042 0.000 2.502 121 G HA2 0.667 4.627 3.960 -0.000 0.000 0.305 121 G HA3 0.667 4.627 3.960 -0.000 0.000 0.305 121 G C -1.308 173.612 174.900 0.033 0.000 1.190 121 G CA -0.355 44.767 45.100 0.038 0.000 0.933 121 G HN 0.415 nan 8.290 nan 0.000 0.503 122 L N -0.010 121.232 121.223 0.032 0.000 2.596 122 L HA 0.440 4.780 4.340 -0.000 0.000 0.265 122 L C -0.336 176.556 176.870 0.037 0.000 0.962 122 L CA -0.479 54.380 54.840 0.031 0.000 0.891 122 L CB 1.640 43.712 42.059 0.022 0.000 1.248 122 L HN 0.535 nan 8.230 nan 0.000 0.410 123 R N 6.211 126.735 120.500 0.040 0.000 2.207 123 R HA 0.617 4.957 4.340 -0.000 0.000 0.334 123 R C -0.991 175.341 176.300 0.053 0.000 1.013 123 R CA -0.445 55.680 56.100 0.041 0.000 0.858 123 R CB 0.979 31.299 30.300 0.033 0.000 1.094 123 R HN 0.540 nan 8.270 nan 0.000 0.457 124 I N 3.335 123.941 120.570 0.061 0.000 2.362 124 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 124 I C 0.018 176.169 176.117 0.058 0.000 0.994 124 I CA -0.823 60.529 61.300 0.087 0.000 1.158 124 I CB 1.753 39.823 38.000 0.117 0.000 1.315 124 I HN 0.277 nan 8.210 nan 0.000 0.451 125 K N 7.184 127.607 120.400 0.038 0.000 2.349 125 K HA 0.257 4.577 4.320 -0.000 0.000 0.288 125 K C -0.316 176.281 176.600 -0.006 0.000 1.058 125 K CA -0.253 56.036 56.287 0.003 0.000 0.953 125 K CB 0.627 33.115 32.500 -0.020 0.000 0.997 125 K HN 0.629 nan 8.250 nan 0.000 0.477 126 E N 1.153 121.346 120.200 -0.012 0.000 2.340 126 E HA 0.263 4.613 4.350 -0.000 0.000 0.273 126 E C -1.141 175.430 176.600 -0.048 0.000 0.891 126 E CA -1.042 55.346 56.400 -0.020 0.000 0.757 126 E CB 1.685 31.394 29.700 0.015 0.000 1.231 126 E HN 0.463 nan 8.360 nan 0.000 0.439 127 T N 0.435 114.955 114.554 -0.057 0.000 2.795 127 T HA 0.546 4.896 4.350 -0.000 0.000 0.282 127 T C -0.394 174.264 174.700 -0.071 0.000 0.980 127 T CA -0.831 61.222 62.100 -0.078 0.000 1.012 127 T CB 1.153 69.972 68.868 -0.081 0.000 0.936 127 T HN 0.445 nan 8.240 nan 0.000 0.457 128 K N 1.904 122.247 120.400 -0.096 0.000 2.371 128 K HA 0.314 4.634 4.320 -0.000 0.000 0.251 128 K C -0.409 176.138 176.600 -0.088 0.000 0.934 128 K CA -0.817 55.427 56.287 -0.071 0.000 0.798 128 K CB 2.363 34.831 32.500 -0.054 0.000 1.204 128 K HN 0.838 nan 8.250 nan 0.000 0.427 129 E N 2.849 123.016 120.200 -0.055 0.000 2.406 129 E HA 0.089 4.439 4.350 -0.000 0.000 0.258 129 E C -0.598 175.988 176.600 -0.023 0.000 1.043 129 E CA -0.417 55.946 56.400 -0.062 0.000 0.929 129 E CB 0.348 30.042 29.700 -0.010 0.000 0.969 129 E HN 0.361 nan 8.360 nan 0.000 0.462 130 V N 2.386 122.260 119.914 -0.067 0.000 3.074 130 V HA 0.553 4.673 4.120 -0.000 0.000 0.314 130 V C -1.295 174.744 176.094 -0.093 0.000 1.117 130 V CA -1.033 61.276 62.300 0.014 0.000 1.014 130 V CB 1.247 33.084 31.823 0.024 0.000 1.057 130 V HN 0.548 nan 8.190 nan 0.000 0.438 131 Y N 1.409 121.814 120.300 0.174 0.000 2.328 131 Y HA 0.717 5.267 4.550 -0.000 0.000 0.337 131 Y C 0.312 176.301 175.900 0.147 0.000 0.966 131 Y CA -0.340 57.845 58.100 0.142 0.000 1.136 131 Y CB 1.630 40.132 38.460 0.070 0.000 1.170 131 Y HN 0.942 nan 8.280 nan 0.000 0.470 132 E N 1.670 122.016 120.200 0.242 0.000 2.416 132 E HA 0.934 5.284 4.350 -0.000 0.000 0.273 132 E C -0.552 176.143 176.600 0.158 0.000 0.935 132 E CA -1.281 55.244 56.400 0.207 0.000 0.784 132 E CB 2.789 32.603 29.700 0.190 0.000 1.301 132 E HN 0.740 nan 8.360 nan 0.000 0.454 133 G N 0.413 109.296 108.800 0.138 0.000 2.341 133 G HA2 0.097 4.057 3.960 -0.000 0.000 0.293 133 G HA3 0.097 4.057 3.960 -0.000 0.000 0.293 133 G C -1.605 173.355 174.900 0.100 0.000 1.298 133 G CA -0.699 44.468 45.100 0.111 0.000 0.868 133 G HN 0.719 nan 8.290 nan 0.000 0.540 134 E N -0.339 119.919 120.200 0.097 0.000 2.338 134 E HA 0.424 4.774 4.350 -0.000 0.000 0.272 134 E C -0.137 176.516 176.600 0.089 0.000 1.029 134 E CA -0.521 55.938 56.400 0.099 0.000 0.872 134 E CB 1.188 30.965 29.700 0.128 0.000 1.015 134 E HN 0.309 nan 8.360 nan 0.000 0.417 135 V N 5.051 125.008 119.914 0.073 0.000 2.427 135 V HA 0.019 4.139 4.120 -0.000 0.000 0.268 135 V C 1.311 177.449 176.094 0.073 0.000 1.046 135 V CA 0.497 62.835 62.300 0.063 0.000 0.970 135 V CB 0.681 32.529 31.823 0.040 0.000 1.001 135 V HN 0.927 nan 8.190 nan 0.000 0.476 136 T N 0.880 115.478 114.554 0.073 0.000 3.014 136 T HA 0.213 4.563 4.350 -0.000 0.000 0.250 136 T C 0.344 175.082 174.700 0.062 0.000 1.060 136 T CA 0.287 62.433 62.100 0.078 0.000 1.040 136 T CB 0.131 69.042 68.868 0.071 0.000 0.971 136 T HN 0.810 nan 8.240 nan 0.000 0.497 137 E N 0.076 120.307 120.200 0.052 0.000 2.388 137 E HA 0.538 4.888 4.350 -0.000 0.000 0.280 137 E C -2.144 174.482 176.600 0.044 0.000 1.019 137 E CA -1.130 55.296 56.400 0.042 0.000 0.806 137 E CB 1.060 30.780 29.700 0.032 0.000 1.246 137 E HN 0.166 nan 8.360 nan 0.000 0.443 138 L N 1.986 123.234 121.223 0.041 0.000 2.457 138 L HA 0.415 4.755 4.340 -0.000 0.000 0.266 138 L C -1.145 175.723 176.870 -0.003 0.000 0.979 138 L CA -0.300 54.569 54.840 0.047 0.000 0.857 138 L CB 2.278 44.407 42.059 0.116 0.000 1.213 138 L HN 0.656 nan 8.230 nan 0.000 0.418 139 T N 3.007 117.533 114.554 -0.048 0.000 2.977 139 T HA 0.333 4.682 4.350 -0.000 0.000 0.346 139 T C -2.575 172.033 174.700 -0.153 0.000 1.140 139 T CA -1.468 60.587 62.100 -0.076 0.000 1.040 139 T CB 1.138 69.977 68.868 -0.048 0.000 1.046 139 T HN 0.123 nan 8.240 nan 0.000 0.494 140 P HA 0.147 nan 4.420 nan 0.000 0.260 140 P C -0.267 176.900 177.300 -0.223 0.000 1.172 140 P CA -0.013 62.928 63.100 -0.263 0.000 0.760 140 P CB 0.226 31.804 31.700 -0.203 0.000 0.773 156 H N -0.976 118.040 119.070 -0.091 0.000 3.024 156 H HA 0.806 5.362 4.556 -0.000 0.000 0.324 156 H C -1.580 173.646 175.328 -0.171 0.000 1.347 156 H CA -0.626 55.357 56.048 -0.109 0.000 1.182 156 H CB 1.491 31.206 29.762 -0.079 0.000 1.889 156 H HN 0.495 nan 8.280 nan 0.000 0.528 157 V N 2.441 122.291 119.914 -0.106 0.000 2.555 157 V HA 0.505 4.625 4.120 -0.000 0.000 0.302 157 V C -0.559 175.506 176.094 -0.049 0.000 1.038 157 V CA -0.882 61.289 62.300 -0.215 0.000 0.887 157 V CB 1.249 32.776 31.823 -0.493 0.000 0.991 157 V HN 0.724 nan 8.190 nan 0.000 0.434 158 I N 7.505 128.047 120.570 -0.046 0.000 2.325 158 I HA 0.411 4.580 4.170 -0.000 0.000 0.291 158 I C -0.069 176.045 176.117 -0.005 0.000 1.019 158 I CA 0.025 61.322 61.300 -0.004 0.000 1.302 158 I CB 1.227 39.227 38.000 0.001 0.000 1.401 158 I HN 0.493 nan 8.210 nan 0.000 0.485 159 I N 5.056 125.630 120.570 0.006 0.000 2.404 159 I HA 0.546 4.716 4.170 -0.000 0.000 0.293 159 I C 0.325 176.457 176.117 0.024 0.000 0.992 159 I CA -0.338 60.978 61.300 0.027 0.000 1.149 159 I CB 1.482 39.508 38.000 0.043 0.000 1.315 159 I HN 0.629 nan 8.210 nan 0.000 0.446 160 G N 8.044 116.866 108.800 0.036 0.000 2.319 160 G HA2 0.574 4.534 3.960 -0.000 0.000 0.308 160 G HA3 0.574 4.534 3.960 -0.000 0.000 0.308 160 G C -1.079 173.855 174.900 0.057 0.000 1.117 160 G CA -0.478 44.647 45.100 0.042 0.000 0.903 160 G HN 0.512 nan 8.290 nan 0.000 0.436 161 L N 2.020 123.282 121.223 0.065 0.000 2.341 161 L HA 0.553 4.892 4.340 -0.000 0.000 0.278 161 L C 0.079 176.999 176.870 0.084 0.000 1.005 161 L CA -0.854 54.036 54.840 0.084 0.000 0.818 161 L CB 2.430 44.554 42.059 0.108 0.000 1.259 161 L HN 0.392 nan 8.230 nan 0.000 0.418 162 K N 2.016 122.466 120.400 0.084 0.000 2.292 162 K HA 0.653 4.973 4.320 -0.000 0.000 0.257 162 K C -0.612 176.035 176.600 0.078 0.000 0.940 162 K CA -0.349 55.983 56.287 0.076 0.000 0.811 162 K CB 1.939 34.482 32.500 0.073 0.000 1.120 162 K HN 0.743 nan 8.250 nan 0.000 0.428 163 T N -0.569 114.027 114.554 0.070 0.000 2.773 163 T HA 0.448 4.797 4.350 -0.000 0.000 0.278 163 T C 1.213 175.943 174.700 0.050 0.000 1.011 163 T CA -0.287 61.851 62.100 0.063 0.000 1.014 163 T CB 1.261 70.165 68.868 0.060 0.000 1.293 163 T HN 0.442 nan 8.240 nan 0.000 0.554 164 A N 0.406 123.251 122.820 0.042 0.000 1.986 164 A HA -0.056 4.263 4.320 -0.000 0.000 0.220 164 A C 2.103 179.704 177.584 0.029 0.000 1.171 164 A CA 1.390 53.447 52.037 0.033 0.000 0.640 164 A CB -0.846 18.171 19.000 0.027 0.000 0.811 164 A HN 0.779 nan 8.150 nan 0.000 0.451 165 K N -1.388 119.030 120.400 0.030 0.000 2.379 165 K HA 0.299 4.619 4.320 -0.000 0.000 0.194 165 K C 0.744 177.362 176.600 0.031 0.000 1.031 165 K CA 0.608 56.911 56.287 0.027 0.000 1.037 165 K CB 0.285 32.799 32.500 0.023 0.000 0.824 165 K HN 0.559 nan 8.250 nan 0.000 0.516 166 G N -0.063 108.760 108.800 0.038 0.000 2.341 166 G HA2 0.001 3.960 3.960 -0.000 0.000 0.293 166 G HA3 0.001 3.960 3.960 -0.000 0.000 0.293 166 G C -1.434 173.496 174.900 0.051 0.000 1.298 166 G CA -0.907 44.218 45.100 0.041 0.000 0.868 166 G HN -0.106 nan 8.290 nan 0.000 0.540 167 T N 1.047 115.631 114.554 0.050 0.000 2.824 167 T HA 0.679 5.029 4.350 -0.000 0.000 0.282 167 T C -0.348 174.385 174.700 0.056 0.000 0.993 167 T CA -0.492 61.641 62.100 0.055 0.000 0.967 167 T CB 1.676 70.572 68.868 0.047 0.000 0.960 167 T HN 0.539 nan 8.240 nan 0.000 0.441 168 K N 2.231 122.670 120.400 0.066 0.000 2.318 168 K HA 0.426 4.746 4.320 -0.000 0.000 0.249 168 K C -0.576 176.050 176.600 0.044 0.000 0.942 168 K CA -1.103 55.221 56.287 0.061 0.000 0.808 168 K CB 1.766 34.321 32.500 0.090 0.000 1.189 168 K HN 0.390 nan 8.250 nan 0.000 0.428 169 Q N 2.775 122.590 119.800 0.025 0.000 2.274 169 Q HA 0.420 4.760 4.340 -0.000 0.000 0.256 169 Q C -0.516 175.469 176.000 -0.024 0.000 0.927 169 Q CA -0.201 55.606 55.803 0.007 0.000 0.939 169 Q CB 1.226 29.968 28.738 0.006 0.000 1.201 169 Q HN 0.454 nan 8.270 nan 0.000 0.426 170 L N 1.070 122.265 121.223 -0.047 0.000 2.354 170 L HA 0.538 4.878 4.340 -0.000 0.000 0.264 170 L C -0.009 176.804 176.870 -0.095 0.000 1.008 170 L CA -0.921 53.847 54.840 -0.120 0.000 0.819 170 L CB 2.124 44.055 42.059 -0.214 0.000 1.339 170 L HN 0.309 nan 8.230 nan 0.000 0.420 171 K N 2.405 122.724 120.400 -0.134 0.000 2.234 171 K HA 0.601 4.921 4.320 -0.000 0.000 0.277 171 K C -1.344 175.196 176.600 -0.099 0.000 1.038 171 K CA -0.417 55.810 56.287 -0.099 0.000 0.888 171 K CB 0.916 33.310 32.500 -0.175 0.000 1.091 171 K HN 0.436 nan 8.250 nan 0.000 0.467 172 L N 3.925 125.133 121.223 -0.024 0.000 2.322 172 L HA 0.308 4.648 4.340 -0.000 0.000 0.281 172 L C -0.106 176.791 176.870 0.046 0.000 1.014 172 L CA -1.132 53.710 54.840 0.003 0.000 0.815 172 L CB 1.637 43.731 42.059 0.058 0.000 1.247 172 L HN 0.728 nan 8.230 nan 0.000 0.421 173 D N 2.298 122.720 120.400 0.037 0.000 2.358 173 D HA 0.202 4.842 4.640 -0.000 0.000 0.244 173 D C -2.002 174.352 176.300 0.090 0.000 1.163 173 D CA -1.412 52.623 54.000 0.058 0.000 0.945 173 D CB 0.573 41.392 40.800 0.032 0.000 1.152 173 D HN 0.175 nan 8.370 nan 0.000 0.451 174 P HA -0.325 nan 4.420 nan 0.000 0.217 174 P C 1.546 178.923 177.300 0.129 0.000 1.158 174 P CA 2.084 65.255 63.100 0.117 0.000 0.887 174 P CB -0.120 31.625 31.700 0.074 0.000 0.792 175 S N -0.914 114.835 115.700 0.080 0.000 2.359 175 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 175 S C 1.968 176.603 174.600 0.059 0.000 1.039 175 S CA 1.593 59.828 58.200 0.058 0.000 1.042 175 S CB -1.291 61.933 63.200 0.040 0.000 0.915 175 S HN 0.019 nan 8.310 nan 0.000 0.439 176 I N 0.045 120.658 120.570 0.071 0.000 2.286 176 I HA -0.087 4.082 4.170 -0.000 0.000 0.248 176 I C 2.313 178.482 176.117 0.087 0.000 1.115 176 I CA 1.605 62.945 61.300 0.066 0.000 1.392 176 I CB -0.469 37.568 38.000 0.063 0.000 1.065 176 I HN 0.359 nan 8.210 nan 0.000 0.418 177 F N 2.042 121.987 119.950 -0.008 0.000 2.293 177 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 177 F C 2.360 178.151 175.800 -0.015 0.000 1.086 177 F CA 1.642 59.634 58.000 -0.012 0.000 1.375 177 F CB -0.121 38.873 39.000 -0.009 0.000 1.045 177 F HN 0.001 nan 8.300 nan 0.000 0.516 178 E N 0.151 120.324 120.200 -0.045 0.000 2.072 178 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 178 E C 2.144 178.647 176.600 -0.161 0.000 0.985 178 E CA 1.875 58.199 56.400 -0.127 0.000 0.801 178 E CB -0.493 29.196 29.700 -0.018 0.000 0.750 178 E HN 0.306 nan 8.360 nan 0.000 0.452 179 S N 0.281 115.920 115.700 -0.101 0.000 2.400 179 S HA -0.143 4.327 4.470 -0.000 0.000 0.232 179 S C 1.883 176.396 174.600 -0.146 0.000 1.025 179 S CA 1.124 59.265 58.200 -0.097 0.000 0.993 179 S CB -0.392 62.776 63.200 -0.053 0.000 0.808 179 S HN 0.392 nan 8.310 nan 0.000 0.478 180 L N 1.380 122.485 121.223 -0.195 0.000 2.027 180 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 180 L C 2.525 179.221 176.870 -0.289 0.000 1.074 180 L CA 1.310 56.019 54.840 -0.218 0.000 0.745 180 L CB -0.338 41.604 42.059 -0.195 0.000 0.898 180 L HN 0.202 nan 8.230 nan 0.000 0.433 181 Q N 0.201 119.732 119.800 -0.448 0.000 2.084 181 Q HA -0.254 4.085 4.340 -0.000 0.000 0.202 181 Q C 2.207 178.079 176.000 -0.213 0.000 0.978 181 Q CA 1.732 57.312 55.803 -0.373 0.000 0.844 181 Q CB -0.224 28.238 28.738 -0.461 0.000 0.898 181 Q HN 0.573 nan 8.270 nan 0.000 0.426 182 K N 0.679 120.971 120.400 -0.180 0.000 2.103 182 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 182 K C 1.828 178.362 176.600 -0.110 0.000 1.048 182 K CA 1.207 57.422 56.287 -0.121 0.000 0.930 182 K CB -0.012 32.430 32.500 -0.097 0.000 0.716 182 K HN 0.057 nan 8.250 nan 0.000 0.444 183 E N 0.813 120.939 120.200 -0.124 0.000 2.502 183 E HA -0.030 4.320 4.350 -0.000 0.000 0.194 183 E C -0.611 175.921 176.600 -0.112 0.000 1.062 183 E CA 0.150 56.482 56.400 -0.114 0.000 0.867 183 E CB 0.048 29.674 29.700 -0.124 0.000 0.888 183 E HN 0.083 nan 8.360 nan 0.000 0.510 184 R N -0.875 119.553 120.500 -0.120 0.000 3.418 184 R HA -0.126 4.214 4.340 -0.000 0.000 0.274 184 R C -0.895 175.341 176.300 -0.107 0.000 1.108 184 R CA 0.467 56.502 56.100 -0.108 0.000 0.741 184 R CB -2.770 27.476 30.300 -0.089 0.000 1.223 184 R HN -0.004 nan 8.270 nan 0.000 0.434 185 V N 1.339 121.183 119.914 -0.116 0.000 2.488 185 V HA 0.145 4.265 4.120 -0.000 0.000 0.277 185 V C 0.879 176.926 176.094 -0.078 0.000 1.046 185 V CA 0.388 62.630 62.300 -0.097 0.000 0.986 185 V CB 1.425 33.192 31.823 -0.093 0.000 0.989 185 V HN 0.213 nan 8.190 nan 0.000 0.475 186 E N 2.339 122.496 120.200 -0.072 0.000 2.320 186 E HA 0.717 5.067 4.350 -0.000 0.000 0.264 186 E C -0.323 176.244 176.600 -0.055 0.000 0.923 186 E CA -1.062 55.305 56.400 -0.056 0.000 0.796 186 E CB 1.878 31.534 29.700 -0.075 0.000 1.262 186 E HN 0.781 nan 8.360 nan 0.000 0.428 187 A N 0.598 123.399 122.820 -0.031 0.000 2.584 187 A HA 0.345 4.665 4.320 -0.000 0.000 0.239 187 A C 1.165 178.691 177.584 -0.097 0.000 1.043 187 A CA 1.262 53.288 52.037 -0.019 0.000 0.756 187 A CB -0.822 18.187 19.000 0.015 0.000 0.963 187 A HN 0.869 nan 8.150 nan 0.000 0.511 188 G N 2.095 110.859 108.800 -0.060 0.000 2.254 188 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.225 188 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.225 188 G C -0.034 174.782 174.900 -0.140 0.000 1.003 188 G CA 0.259 45.245 45.100 -0.189 0.000 0.622 188 G HN 0.818 nan 8.290 nan 0.000 0.507 189 D N 0.551 120.885 120.400 -0.110 0.000 2.341 189 D HA 0.488 5.128 4.640 -0.000 0.000 0.245 189 D C 0.518 176.814 176.300 -0.006 0.000 1.106 189 D CA -0.021 53.934 54.000 -0.075 0.000 0.905 189 D CB 1.864 42.609 40.800 -0.091 0.000 1.202 189 D HN 0.175 nan 8.370 nan 0.000 0.426 190 V N 3.095 123.011 119.914 0.005 0.000 2.407 190 V HA 0.442 4.562 4.120 -0.000 0.000 0.278 190 V C 0.514 176.622 176.094 0.022 0.000 1.037 190 V CA -0.477 61.847 62.300 0.041 0.000 0.900 190 V CB 0.818 32.679 31.823 0.064 0.000 0.983 190 V HN 0.400 nan 8.190 nan 0.000 0.459 191 I N 3.154 123.752 120.570 0.046 0.000 3.174 191 I HA 0.837 5.007 4.170 -0.000 0.000 0.313 191 I C -1.400 174.791 176.117 0.124 0.000 1.155 191 I CA -1.122 60.186 61.300 0.013 0.000 0.977 191 I CB 2.639 40.624 38.000 -0.025 0.000 1.248 191 I HN 0.641 nan 8.210 nan 0.000 0.453 192 Y N 1.608 121.935 120.300 0.044 0.000 2.545 192 Y HA 0.846 5.396 4.550 -0.000 0.000 0.348 192 Y C -1.524 174.421 175.900 0.074 0.000 1.002 192 Y CA -1.517 56.622 58.100 0.066 0.000 1.039 192 Y CB 1.313 39.805 38.460 0.052 0.000 1.271 192 Y HN 0.471 nan 8.280 nan 0.000 0.467 193 I N 2.878 123.646 120.570 0.330 0.000 2.418 193 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 193 I C -0.730 175.591 176.117 0.340 0.000 1.008 193 I CA -0.869 60.586 61.300 0.259 0.000 1.104 193 I CB 1.858 39.979 38.000 0.201 0.000 1.264 193 I HN 0.673 nan 8.210 nan 0.000 0.438 194 E N 4.348 124.725 120.200 0.295 0.000 2.299 194 E HA 0.186 4.536 4.350 -0.000 0.000 0.272 194 E C 0.735 177.457 176.600 0.202 0.000 1.043 194 E CA -0.165 56.377 56.400 0.236 0.000 0.895 194 E CB 1.535 31.355 29.700 0.201 0.000 1.011 194 E HN 0.788 nan 8.360 nan 0.000 0.432 195 A N 4.729 127.677 122.820 0.212 0.000 1.969 195 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 195 A C 1.626 179.300 177.584 0.151 0.000 1.169 195 A CA 1.187 53.370 52.037 0.244 0.000 0.635 195 A CB -0.045 19.117 19.000 0.271 0.000 0.810 195 A HN 0.545 nan 8.150 nan 0.000 0.445 196 N N 0.068 118.837 118.700 0.115 0.000 2.220 196 N HA -0.095 4.645 4.740 -0.000 0.000 0.182 196 N C 2.004 177.557 175.510 0.071 0.000 1.023 196 N CA 1.800 54.900 53.050 0.083 0.000 0.856 196 N CB -0.300 38.226 38.487 0.066 0.000 0.997 196 N HN 0.604 nan 8.380 nan 0.000 0.429 197 S N -0.596 115.149 115.700 0.076 0.000 2.503 197 S HA 0.194 4.664 4.470 -0.000 0.000 0.217 197 S C 1.468 176.105 174.600 0.063 0.000 0.999 197 S CA 0.645 58.883 58.200 0.063 0.000 0.914 197 S CB 0.184 63.422 63.200 0.063 0.000 0.782 197 S HN 0.397 nan 8.310 nan 0.000 0.520 198 G N 1.327 110.175 108.800 0.080 0.000 2.168 198 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.257 198 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.257 198 G C 0.228 175.162 174.900 0.056 0.000 0.997 198 G CA 0.085 45.227 45.100 0.071 0.000 0.708 198 G HN 1.346 nan 8.290 nan 0.000 0.520 199 A N -0.300 122.559 122.820 0.065 0.000 2.454 199 A HA 0.636 4.956 4.320 -0.000 0.000 0.260 199 A C 0.559 178.149 177.584 0.009 0.000 1.106 199 A CA 0.176 52.234 52.037 0.036 0.000 0.780 199 A CB 0.872 19.904 19.000 0.053 0.000 1.044 199 A HN 1.102 nan 8.150 nan 0.000 0.498 200 V N 3.143 123.026 119.914 -0.051 0.000 2.439 200 V HA 0.468 4.587 4.120 -0.000 0.000 0.282 200 V C 0.169 176.125 176.094 -0.230 0.000 1.039 200 V CA -0.425 61.804 62.300 -0.118 0.000 0.913 200 V CB 1.344 33.113 31.823 -0.090 0.000 0.983 200 V HN 0.906 nan 8.190 nan 0.000 0.460 201 K N 4.274 124.409 120.400 -0.442 0.000 2.463 201 K HA 0.422 4.741 4.320 -0.000 0.000 0.255 201 K C -0.505 175.846 176.600 -0.415 0.000 0.942 201 K CA -0.560 55.402 56.287 -0.542 0.000 0.814 201 K CB 1.258 33.114 32.500 -1.073 0.000 1.122 201 K HN 0.606 nan 8.250 nan 0.000 0.425 202 R N 4.042 124.401 120.500 -0.235 0.000 2.248 202 R HA 0.088 4.428 4.340 -0.000 0.000 0.337 202 R C 0.337 176.569 176.300 -0.114 0.000 1.085 202 R CA -0.067 55.943 56.100 -0.151 0.000 0.934 202 R CB 0.625 30.852 30.300 -0.123 0.000 1.034 202 R HN 0.688 nan 8.270 nan 0.000 0.465 203 Q N 2.235 121.995 119.800 -0.066 0.000 2.172 203 Q HA 0.073 4.413 4.340 -0.000 0.000 0.200 203 Q C 0.759 176.739 176.000 -0.034 0.000 0.964 203 Q CA 1.274 57.073 55.803 -0.006 0.000 0.855 203 Q CB 0.518 29.294 28.738 0.063 0.000 0.918 203 Q HN 0.928 nan 8.270 nan 0.000 0.444 204 G N -0.096 108.666 108.800 -0.063 0.000 2.351 204 G HA2 0.152 4.112 3.960 -0.000 0.000 0.279 204 G HA3 0.152 4.112 3.960 -0.000 0.000 0.279 204 G C -1.617 173.201 174.900 -0.138 0.000 1.297 204 G CA -0.899 44.129 45.100 -0.120 0.000 0.886 204 G HN 0.083 nan 8.290 nan 0.000 0.493 205 R N -0.950 119.405 120.500 -0.241 0.000 2.428 205 R HA 0.581 4.921 4.340 -0.000 0.000 0.294 205 R C 0.397 176.729 176.300 0.053 0.000 1.000 205 R CA -0.268 55.719 56.100 -0.188 0.000 0.960 205 R CB 1.117 31.181 30.300 -0.394 0.000 1.076 205 R HN 0.802 nan 8.270 nan 0.000 0.475 206 C N 3.927 123.338 119.300 0.186 0.000 2.642 206 C HA 0.036 4.496 4.460 -0.000 0.000 0.420 206 C C 1.174 176.447 174.990 0.471 0.000 1.349 206 C CA -0.222 58.988 59.018 0.319 0.000 1.821 206 C CB -0.383 27.573 27.740 0.361 0.000 2.637 206 C HN 0.987 nan 8.230 nan 0.000 0.605 207 D N 2.164 122.757 120.400 0.322 0.000 2.349 207 D HA -0.089 4.551 4.640 -0.000 0.000 0.224 207 D C 1.656 178.033 176.300 0.128 0.000 1.029 207 D CA 1.082 55.253 54.000 0.284 0.000 0.879 207 D CB -0.632 40.292 40.800 0.207 0.000 0.906 207 D HN 0.757 nan 8.370 nan 0.000 0.528 208 T N -2.375 112.237 114.554 0.096 0.000 2.881 208 T HA -0.225 4.125 4.350 -0.000 0.000 0.270 208 T C 1.347 175.939 174.700 -0.181 0.000 1.068 208 T CA 0.736 62.786 62.100 -0.082 0.000 1.131 208 T CB -0.856 67.897 68.868 -0.191 0.000 0.871 208 T HN 0.230 nan 8.240 nan 0.000 0.479 209 Y N 2.079 122.412 120.300 0.055 0.000 2.471 209 Y HA 0.649 5.199 4.550 -0.000 0.000 0.286 209 Y C 1.157 176.976 175.900 -0.135 0.000 1.188 209 Y CA -0.425 57.696 58.100 0.035 0.000 1.286 209 Y CB -0.097 38.462 38.460 0.166 0.000 1.072 209 Y HN 0.446 nan 8.280 nan 0.000 0.517 210 A N -0.752 121.960 122.820 -0.180 0.000 2.515 210 A HA 0.639 4.959 4.320 -0.000 0.000 0.298 210 A C -0.496 176.958 177.584 -0.216 0.000 1.059 210 A CA -0.718 51.070 52.037 -0.416 0.000 0.698 210 A CB 0.723 19.016 19.000 -1.177 0.000 1.289 210 A HN -0.002 nan 8.150 nan 0.000 0.404 211 T N 2.301 116.759 114.554 -0.160 0.000 2.723 211 T HA 0.327 4.677 4.350 -0.000 0.000 0.297 211 T C -0.274 174.408 174.700 -0.029 0.000 0.925 211 T CA 0.205 62.261 62.100 -0.072 0.000 1.030 211 T CB 0.111 68.944 68.868 -0.059 0.000 0.905 211 T HN 0.548 nan 8.240 nan 0.000 0.502 212 E N 2.900 123.118 120.200 0.029 0.000 2.561 212 E HA 0.242 4.592 4.350 -0.000 0.000 0.225 212 E C -1.203 175.489 176.600 0.153 0.000 1.035 212 E CA -0.352 56.085 56.400 0.062 0.000 0.904 212 E CB 0.533 30.255 29.700 0.038 0.000 1.291 212 E HN 0.449 nan 8.360 nan 0.000 0.444 213 F N 2.412 122.347 119.950 -0.026 0.000 2.445 213 F HA 0.187 4.714 4.527 -0.000 0.000 0.348 213 F C -0.235 175.558 175.800 -0.011 0.000 1.125 213 F CA -0.901 57.089 58.000 -0.018 0.000 0.983 213 F CB 0.773 39.760 39.000 -0.021 0.000 1.198 213 F HN 0.169 nan 8.300 nan 0.000 0.436 214 D N 4.145 124.324 120.400 -0.367 0.000 2.945 214 D HA -0.224 4.416 4.640 -0.000 0.000 0.225 214 D C -0.718 175.531 176.300 -0.085 0.000 1.158 214 D CA 1.504 55.362 54.000 -0.236 0.000 0.805 214 D CB -1.177 39.497 40.800 -0.210 0.000 1.098 214 D HN 0.585 nan 8.370 nan 0.000 0.426 215 L N -1.794 119.399 121.223 -0.050 0.000 2.672 215 L HA 0.436 4.776 4.340 -0.000 0.000 0.256 215 L C -1.605 175.270 176.870 0.008 0.000 0.946 215 L CA -0.658 54.177 54.840 -0.008 0.000 0.889 215 L CB 1.827 43.896 42.059 0.016 0.000 1.441 215 L HN -0.095 nan 8.230 nan 0.000 0.418 216 E N 3.065 123.277 120.200 0.020 0.000 2.266 216 E HA 0.760 5.110 4.350 -0.000 0.000 0.268 216 E C -1.063 175.576 176.600 0.064 0.000 0.879 216 E CA -1.060 55.365 56.400 0.042 0.000 0.762 216 E CB 2.581 32.303 29.700 0.037 0.000 1.199 216 E HN 0.748 nan 8.360 nan 0.000 0.422 217 A N 1.714 124.598 122.820 0.107 0.000 2.287 217 A HA 0.190 4.510 4.320 -0.000 0.000 0.317 217 A C 0.680 178.360 177.584 0.160 0.000 1.220 217 A CA -0.611 51.518 52.037 0.154 0.000 0.835 217 A CB 1.007 20.161 19.000 0.256 0.000 1.180 217 A HN 0.916 nan 8.150 nan 0.000 0.500 218 E N 1.675 121.934 120.200 0.098 0.000 2.204 218 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 218 E C 1.299 177.919 176.600 0.033 0.000 0.989 218 E CA 1.583 58.019 56.400 0.060 0.000 0.824 218 E CB 0.163 29.883 29.700 0.033 0.000 0.756 218 E HN 0.788 nan 8.360 nan 0.000 0.477 219 E N -0.376 119.832 120.200 0.013 0.000 2.338 219 E HA -0.105 4.245 4.350 -0.000 0.000 0.197 219 E C -0.659 175.746 176.600 -0.326 0.000 1.007 219 E CA 0.683 56.992 56.400 -0.151 0.000 0.849 219 E CB -0.061 29.526 29.700 -0.187 0.000 0.774 219 E HN 0.278 nan 8.360 nan 0.000 0.506 220 Y N -0.143 120.178 120.300 0.035 0.000 2.331 220 Y HA 0.403 4.953 4.550 0.000 0.000 0.338 220 Y C -0.178 175.753 175.900 0.052 0.000 0.992 220 Y CA -0.942 57.189 58.100 0.052 0.000 1.121 220 Y CB 1.741 40.240 38.460 0.064 0.000 1.184 220 Y HN -0.125 nan 8.280 nan 0.000 0.469 221 V N 1.767 121.775 119.914 0.156 0.000 2.914 221 V HA 0.748 4.868 4.120 -0.000 0.000 0.314 221 V C -2.827 173.341 176.094 0.123 0.000 1.084 221 V CA -3.110 59.258 62.300 0.115 0.000 0.963 221 V CB 2.038 33.904 31.823 0.071 0.000 1.025 221 V HN 0.468 nan 8.190 nan 0.000 0.432 222 P HA 0.148 nan 4.420 nan 0.000 0.271 222 P C -0.320 177.032 177.300 0.087 0.000 1.233 222 P CA -0.307 62.846 63.100 0.089 0.000 0.789 222 P CB 0.626 32.365 31.700 0.066 0.000 0.951 223 L N 3.527 124.799 121.223 0.082 0.000 2.559 223 L HA 0.132 4.472 4.340 -0.000 0.000 0.274 223 L C -1.996 174.913 176.870 0.064 0.000 1.205 223 L CA -1.020 53.866 54.840 0.076 0.000 0.907 223 L CB -1.114 40.984 42.059 0.065 0.000 1.153 223 L HN 0.294 nan 8.230 nan 0.000 0.490 224 P HA 0.117 nan 4.420 nan 0.000 0.269 224 P C -1.215 176.109 177.300 0.042 0.000 1.215 224 P CA -0.277 62.856 63.100 0.055 0.000 0.780 224 P CB 0.307 32.046 31.700 0.064 0.000 0.898 225 K N 1.054 121.471 120.400 0.028 0.000 2.107 225 K HA 0.617 4.937 4.320 -0.000 0.000 0.251 225 K C 0.755 177.363 176.600 0.013 0.000 1.012 225 K CA -0.616 55.682 56.287 0.019 0.000 0.920 225 K CB -0.080 32.427 32.500 0.011 0.000 1.033 225 K HN 0.700 nan 8.250 nan 0.000 0.478 226 G N 0.761 109.566 108.800 0.009 0.000 2.593 226 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.237 226 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.237 226 G C -1.169 173.739 174.900 0.014 0.000 1.312 226 G CA -0.305 44.796 45.100 0.002 0.000 0.896 226 G HN 0.746 nan 8.290 nan 0.000 0.574 227 D N -0.619 119.786 120.400 0.007 0.000 2.348 227 D HA 0.396 5.036 4.640 -0.000 0.000 0.249 227 D C 1.877 178.205 176.300 0.046 0.000 1.110 227 D CA 0.010 54.027 54.000 0.028 0.000 0.967 227 D CB 1.660 42.472 40.800 0.021 0.000 1.139 227 D HN 0.207 nan 8.370 nan 0.000 0.466 228 V N 0.231 120.199 119.914 0.090 0.000 2.287 228 V HA -0.201 3.918 4.120 -0.000 0.000 0.248 228 V C 1.226 177.405 176.094 0.141 0.000 1.053 228 V CA 1.457 63.839 62.300 0.137 0.000 1.027 228 V CB -0.491 31.440 31.823 0.181 0.000 0.646 228 V HN 0.539 nan 8.190 nan 0.000 0.447 229 H N 1.995 121.045 119.070 -0.034 0.000 2.705 229 H HA 0.453 5.009 4.556 -0.000 0.000 0.291 229 H C -0.060 175.157 175.328 -0.185 0.000 1.085 229 H CA -0.496 55.399 56.048 -0.254 0.000 1.357 229 H CB 0.123 29.746 29.762 -0.233 0.000 1.419 229 H HN 0.517 nan 8.280 nan 0.000 0.462 230 K N 3.443 123.681 120.400 -0.270 0.000 2.548 230 K HA 0.380 4.700 4.320 -0.000 0.000 0.282 230 K C -1.458 174.990 176.600 -0.253 0.000 1.006 230 K CA -1.238 54.887 56.287 -0.270 0.000 0.892 230 K CB 1.768 34.186 32.500 -0.138 0.000 1.499 230 K HN 0.258 nan 8.250 nan 0.000 0.433 231 K N 1.585 121.859 120.400 -0.210 0.000 2.276 231 K HA 0.165 4.485 4.320 -0.000 0.000 0.285 231 K C -0.889 175.628 176.600 -0.139 0.000 1.062 231 K CA -0.458 55.733 56.287 -0.160 0.000 0.918 231 K CB 1.213 33.632 32.500 -0.136 0.000 1.055 231 K HN 0.423 nan 8.250 nan 0.000 0.477 232 K N 2.728 123.036 120.400 -0.153 0.000 2.259 232 K HA 0.138 4.458 4.320 -0.000 0.000 0.252 232 K C -0.937 175.565 176.600 -0.164 0.000 0.936 232 K CA -0.561 55.625 56.287 -0.167 0.000 0.810 232 K CB 1.537 33.893 32.500 -0.239 0.000 1.143 232 K HN 0.487 nan 8.250 nan 0.000 0.427 233 E N 4.336 124.458 120.200 -0.131 0.000 2.180 233 E HA 0.157 4.507 4.350 -0.000 0.000 0.283 233 E C -0.648 175.880 176.600 -0.122 0.000 1.061 233 E CA -0.399 55.937 56.400 -0.106 0.000 0.861 233 E CB 0.349 30.006 29.700 -0.071 0.000 1.056 233 E HN 0.451 nan 8.360 nan 0.000 0.407 234 I N 1.780 122.282 120.570 -0.114 0.000 2.569 234 I HA 0.447 4.617 4.170 -0.000 0.000 0.296 234 I C -0.781 175.325 176.117 -0.019 0.000 1.028 234 I CA -0.999 60.249 61.300 -0.087 0.000 1.082 234 I CB 1.501 39.416 38.000 -0.142 0.000 1.264 234 I HN 0.233 nan 8.210 nan 0.000 0.429 235 I N 5.464 126.041 120.570 0.012 0.000 2.297 235 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 235 I C -0.272 175.871 176.117 0.043 0.000 1.033 235 I CA -0.279 61.037 61.300 0.027 0.000 1.253 235 I CB 1.028 39.045 38.000 0.028 0.000 1.396 235 I HN 0.677 nan 8.210 nan 0.000 0.476 236 Q N 5.083 124.910 119.800 0.045 0.000 2.278 236 Q HA 0.380 4.720 4.340 -0.000 0.000 0.257 236 Q C -0.683 175.344 176.000 0.044 0.000 0.928 236 Q CA -0.556 55.276 55.803 0.049 0.000 0.932 236 Q CB 2.224 30.992 28.738 0.049 0.000 1.221 236 Q HN 0.434 nan 8.270 nan 0.000 0.434 237 D N 1.718 122.142 120.400 0.041 0.000 2.225 237 D HA 0.428 5.068 4.640 -0.000 0.000 0.248 237 D C -0.629 175.692 176.300 0.036 0.000 1.096 237 D CA -0.093 53.930 54.000 0.037 0.000 0.863 237 D CB 2.234 43.055 40.800 0.035 0.000 1.156 237 D HN 0.187 nan 8.370 nan 0.000 0.450 238 V N 1.352 121.287 119.914 0.034 0.000 3.206 238 V HA 0.575 4.695 4.120 -0.000 0.000 0.305 238 V C -0.557 175.559 176.094 0.036 0.000 1.257 238 V CA -0.443 61.877 62.300 0.033 0.000 1.057 238 V CB 2.362 34.200 31.823 0.024 0.000 1.075 238 V HN 0.745 nan 8.190 nan 0.000 0.443 239 T N 0.762 115.342 114.554 0.043 0.000 2.938 239 T HA 0.517 4.867 4.350 -0.000 0.000 0.285 239 T C 1.047 175.776 174.700 0.049 0.000 1.028 239 T CA -0.407 61.725 62.100 0.053 0.000 1.005 239 T CB 1.389 70.301 68.868 0.073 0.000 1.157 239 T HN 0.578 nan 8.240 nan 0.000 0.550 240 L N -0.062 121.196 121.223 0.058 0.000 2.056 240 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 240 L C 2.898 179.804 176.870 0.060 0.000 1.078 240 L CA 1.437 56.304 54.840 0.045 0.000 0.749 240 L CB -0.895 41.195 42.059 0.052 0.000 0.901 240 L HN 0.825 nan 8.230 nan 0.000 0.433 241 H N 0.737 119.810 119.070 0.004 0.000 2.319 241 H HA -0.202 4.354 4.556 -0.000 0.000 0.299 241 H C 1.710 177.035 175.328 -0.005 0.000 1.092 241 H CA 2.057 58.105 56.048 -0.000 0.000 1.302 241 H CB 0.169 29.929 29.762 -0.004 0.000 1.373 241 H HN 0.328 nan 8.280 nan 0.000 0.497 242 D N 0.878 121.313 120.400 0.058 0.000 2.154 242 D HA -0.195 4.444 4.640 -0.000 0.000 0.190 242 D C 2.565 178.823 176.300 -0.071 0.000 1.003 242 D CA 1.204 55.202 54.000 -0.003 0.000 0.849 242 D CB -0.580 40.238 40.800 0.031 0.000 0.942 242 D HN 0.400 nan 8.370 nan 0.000 0.446 243 L N 0.483 121.673 121.223 -0.056 0.000 2.187 243 L HA -0.136 4.204 4.340 -0.000 0.000 0.213 243 L C 0.788 177.600 176.870 -0.096 0.000 1.100 243 L CA 0.559 55.359 54.840 -0.066 0.000 0.765 243 L CB -0.467 41.557 42.059 -0.059 0.000 0.904 243 L HN -0.044 nan 8.230 nan 0.000 0.437 280 N N 1.758 120.428 118.700 -0.049 0.000 2.244 280 N HA -0.099 4.640 4.740 -0.000 0.000 0.183 280 N C 1.485 176.972 175.510 -0.038 0.000 1.016 280 N CA 1.161 54.187 53.050 -0.040 0.000 0.866 280 N CB 0.076 38.549 38.487 -0.023 0.000 0.980 280 N HN 0.299 nan 8.380 nan 0.000 0.430 281 K N 0.620 121.000 120.400 -0.032 0.000 1.978 281 K HA -0.106 4.214 4.320 -0.000 0.000 0.214 281 K C 2.002 178.589 176.600 -0.023 0.000 1.049 281 K CA 1.325 57.601 56.287 -0.018 0.000 0.939 281 K CB -0.432 32.061 32.500 -0.011 0.000 0.721 281 K HN 0.000 nan 8.250 nan 0.000 0.441 282 V N 1.373 121.252 119.914 -0.059 0.000 2.324 282 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 282 V C 2.352 178.324 176.094 -0.204 0.000 1.060 282 V CA 1.635 63.868 62.300 -0.112 0.000 1.042 282 V CB -0.572 31.125 31.823 -0.209 0.000 0.650 282 V HN 0.116 nan 8.190 nan 0.000 0.450 283 V N 0.154 119.952 119.914 -0.193 0.000 2.307 283 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 283 V C 2.298 178.389 176.094 -0.006 0.000 1.045 283 V CA 2.345 64.553 62.300 -0.153 0.000 1.024 283 V CB -0.895 30.864 31.823 -0.107 0.000 0.651 283 V HN 0.625 nan 8.190 nan 0.000 0.449 284 N N -0.077 118.624 118.700 0.001 0.000 2.094 284 N HA -0.240 4.500 4.740 -0.000 0.000 0.191 284 N C 1.907 177.457 175.510 0.065 0.000 1.023 284 N CA 1.547 54.614 53.050 0.028 0.000 0.857 284 N CB -0.011 38.483 38.487 0.012 0.000 1.013 284 N HN 0.515 nan 8.380 nan 0.000 0.426 285 K N -0.290 120.167 120.400 0.095 0.000 2.057 285 K HA -0.142 4.177 4.320 -0.000 0.000 0.206 285 K C 1.884 178.600 176.600 0.194 0.000 1.050 285 K CA 1.100 57.466 56.287 0.131 0.000 0.935 285 K CB -0.246 32.343 32.500 0.148 0.000 0.715 285 K HN 0.222 nan 8.250 nan 0.000 0.439 286 Y N 1.263 121.560 120.300 -0.004 0.000 2.207 286 Y HA -0.176 4.374 4.550 -0.000 0.000 0.287 286 Y C 2.023 177.921 175.900 -0.004 0.000 1.156 286 Y CA 0.816 58.913 58.100 -0.005 0.000 1.182 286 Y CB -0.434 38.024 38.460 -0.003 0.000 0.979 286 Y HN 0.018 nan 8.280 nan 0.000 0.521 287 I N -0.650 120.017 120.570 0.163 0.000 2.233 287 I HA -0.249 3.920 4.170 -0.000 0.000 0.243 287 I C 2.253 178.400 176.117 0.050 0.000 1.093 287 I CA 1.625 62.975 61.300 0.084 0.000 1.380 287 I CB -0.405 37.630 38.000 0.058 0.000 1.067 287 I HN 0.043 nan 8.210 nan 0.000 0.413 288 D N 0.971 121.400 120.400 0.047 0.000 2.158 288 D HA -0.246 4.393 4.640 -0.000 0.000 0.197 288 D C 2.044 178.351 176.300 0.011 0.000 0.995 288 D CA 1.604 55.620 54.000 0.026 0.000 0.846 288 D CB 0.004 40.819 40.800 0.026 0.000 0.941 288 D HN 0.376 nan 8.370 nan 0.000 0.456 289 Q N -1.367 118.436 119.800 0.006 0.000 2.403 289 Q HA 0.230 4.569 4.340 -0.000 0.000 0.203 289 Q C 1.229 177.210 176.000 -0.032 0.000 0.932 289 Q CA 0.482 56.270 55.803 -0.025 0.000 0.945 289 Q CB 0.692 29.394 28.738 -0.060 0.000 1.045 289 Q HN 0.400 nan 8.270 nan 0.000 0.511 290 G N 1.210 110.003 108.800 -0.011 0.000 2.148 290 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.254 290 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.254 290 G C 0.678 175.566 174.900 -0.020 0.000 0.981 290 G CA 0.405 45.499 45.100 -0.010 0.000 0.670 290 G HN 0.411 nan 8.290 nan 0.000 0.528 291 I N 0.160 120.709 120.570 -0.035 0.000 2.584 291 I HA 0.349 4.519 4.170 -0.000 0.000 0.255 291 I C 1.605 177.747 176.117 0.041 0.000 1.145 291 I CA 1.236 62.497 61.300 -0.064 0.000 1.462 291 I CB -0.047 37.791 38.000 -0.271 0.000 1.102 291 I HN 0.467 nan 8.210 nan 0.000 0.433 292 A N 0.859 123.741 122.820 0.104 0.000 2.413 292 A HA 0.640 4.960 4.320 -0.000 0.000 0.307 292 A C -0.755 176.873 177.584 0.074 0.000 1.087 292 A CA -0.373 51.738 52.037 0.123 0.000 0.750 292 A CB 1.715 20.834 19.000 0.199 0.000 1.296 292 A HN 0.172 nan 8.150 nan 0.000 0.423 293 E N 1.437 121.670 120.200 0.056 0.000 2.246 293 E HA 0.490 4.840 4.350 -0.000 0.000 0.266 293 E C -1.771 174.849 176.600 0.033 0.000 0.880 293 E CA -0.696 55.726 56.400 0.037 0.000 0.762 293 E CB 1.375 31.092 29.700 0.029 0.000 1.180 293 E HN 0.515 nan 8.360 nan 0.000 0.416 294 L N 4.574 125.814 121.223 0.027 0.000 2.349 294 L HA 0.283 4.623 4.340 -0.000 0.000 0.275 294 L C -0.874 176.009 176.870 0.022 0.000 1.115 294 L CA -0.173 54.681 54.840 0.023 0.000 0.820 294 L CB 1.517 43.586 42.059 0.017 0.000 1.135 294 L HN 0.429 nan 8.230 nan 0.000 0.445 295 V N 6.577 126.507 119.914 0.025 0.000 2.327 295 V HA 0.325 4.445 4.120 -0.000 0.000 0.272 295 V C -2.218 173.895 176.094 0.031 0.000 1.019 295 V CA -1.369 60.947 62.300 0.026 0.000 0.814 295 V CB 1.155 32.995 31.823 0.028 0.000 1.040 295 V HN 0.685 nan 8.190 nan 0.000 0.440 296 P HA 0.273 nan 4.420 nan 0.000 0.271 296 P C 0.311 177.637 177.300 0.043 0.000 1.216 296 P CA 0.603 63.725 63.100 0.037 0.000 0.771 296 P CB 1.918 33.635 31.700 0.029 0.000 0.864 297 G N 1.688 110.521 108.800 0.054 0.000 3.099 297 G HA2 0.540 4.500 3.960 -0.000 0.000 0.151 297 G HA3 0.540 4.500 3.960 -0.000 0.000 0.151 297 G C -1.058 173.881 174.900 0.066 0.000 1.265 297 G CA -0.479 44.658 45.100 0.060 0.000 0.981 297 G HN 0.390 nan 8.290 nan 0.000 0.601 298 V N 0.385 120.347 119.914 0.079 0.000 2.638 298 V HA 0.484 4.604 4.120 -0.000 0.000 0.306 298 V C -1.199 174.873 176.094 -0.037 0.000 1.052 298 V CA -0.550 61.799 62.300 0.082 0.000 0.885 298 V CB 1.637 33.593 31.823 0.221 0.000 0.999 298 V HN 0.560 nan 8.190 nan 0.000 0.424 299 L N 5.751 126.914 121.223 -0.099 0.000 2.280 299 L HA 0.642 4.982 4.340 -0.000 0.000 0.287 299 L C -1.073 175.683 176.870 -0.191 0.000 1.023 299 L CA -0.140 54.550 54.840 -0.250 0.000 0.819 299 L CB 1.027 42.849 42.059 -0.395 0.000 1.212 299 L HN 0.562 nan 8.230 nan 0.000 0.420 300 F N 6.249 125.966 119.950 -0.388 0.000 2.404 300 F HA 0.619 5.146 4.527 -0.000 0.000 0.354 300 F C -0.851 174.812 175.800 -0.229 0.000 1.122 300 F CA -0.773 57.077 58.000 -0.250 0.000 1.080 300 F CB 1.293 40.189 39.000 -0.173 0.000 1.131 300 F HN 0.175 nan 8.300 nan 0.000 0.471 301 V N 6.244 125.712 119.914 -0.744 0.000 2.284 301 V HA 0.188 4.307 4.120 -0.000 0.000 0.274 301 V C -0.258 175.454 176.094 -0.637 0.000 1.023 301 V CA -0.776 61.196 62.300 -0.548 0.000 0.808 301 V CB 0.698 32.398 31.823 -0.204 0.000 1.035 301 V HN 0.670 nan 8.190 nan 0.000 0.445 302 D N 3.132 123.066 120.400 -0.777 0.000 2.344 302 D HA 0.180 4.820 4.640 -0.000 0.000 0.244 302 D C 0.631 176.800 176.300 -0.218 0.000 1.134 302 D CA 0.154 53.850 54.000 -0.506 0.000 0.930 302 D CB 0.710 41.340 40.800 -0.284 0.000 1.175 302 D HN 0.700 nan 8.370 nan 0.000 0.437 303 E N 0.189 120.333 120.200 -0.092 0.000 2.230 303 E HA -0.192 4.158 4.350 -0.000 0.000 0.206 303 E C 0.744 177.155 176.600 -0.315 0.000 1.309 303 E CA -0.003 56.303 56.400 -0.157 0.000 0.697 303 E CB -1.321 28.254 29.700 -0.207 0.000 1.146 303 E HN 0.267 nan 8.360 nan 0.000 0.363 304 V N 1.278 121.146 119.914 -0.077 0.000 2.720 304 V HA -0.272 3.848 4.120 -0.000 0.000 0.256 304 V C 2.307 178.414 176.094 0.021 0.000 1.082 304 V CA 2.398 64.686 62.300 -0.020 0.000 1.101 304 V CB -0.465 31.369 31.823 0.018 0.000 0.693 304 V HN 0.713 nan 8.190 nan 0.000 0.479 305 H N -1.847 117.287 119.070 0.108 0.000 2.521 305 H HA -0.039 4.517 4.556 -0.000 0.000 0.286 305 H C 1.887 177.287 175.328 0.120 0.000 1.034 305 H CA 1.170 57.298 56.048 0.133 0.000 1.278 305 H CB -0.416 29.406 29.762 0.100 0.000 1.386 305 H HN 0.383 nan 8.280 nan 0.000 0.567 306 M N 1.214 120.623 119.600 -0.318 0.000 2.492 306 M HA 0.140 4.619 4.480 -0.000 0.000 0.262 306 M C 0.939 177.266 176.300 0.045 0.000 1.090 306 M CA 0.179 55.434 55.300 -0.074 0.000 1.110 306 M CB -0.276 32.246 32.600 -0.130 0.000 1.407 306 M HN 0.146 nan 8.290 nan 0.000 0.470 307 L N 1.935 123.083 121.223 -0.125 0.000 2.461 307 L HA 0.012 4.352 4.340 -0.000 0.000 0.272 307 L C 0.560 177.347 176.870 -0.138 0.000 1.197 307 L CA -0.268 54.379 54.840 -0.321 0.000 0.836 307 L CB 0.079 41.629 42.059 -0.849 0.000 1.105 307 L HN 0.216 nan 8.230 nan 0.000 0.477 308 D N 1.591 121.938 120.400 -0.087 0.000 2.494 308 D HA 0.223 4.863 4.640 -0.000 0.000 0.259 308 D C 1.029 177.406 176.300 0.128 0.000 1.109 308 D CA -0.632 53.428 54.000 0.099 0.000 1.040 308 D CB 1.011 41.909 40.800 0.164 0.000 1.175 308 D HN 0.362 nan 8.370 nan 0.000 0.584 309 I N 0.012 120.721 120.570 0.232 0.000 2.194 309 I HA -0.293 3.877 4.170 -0.000 0.000 0.246 309 I C 2.170 178.397 176.117 0.183 0.000 1.093 309 I CA 1.523 62.979 61.300 0.261 0.000 1.355 309 I CB -0.223 37.875 38.000 0.162 0.000 1.046 309 I HN 0.443 nan 8.210 nan 0.000 0.413 310 E N -0.180 120.084 120.200 0.106 0.000 2.118 310 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 310 E C 2.324 178.970 176.600 0.077 0.000 0.992 310 E CA 1.641 58.092 56.400 0.084 0.000 0.804 310 E CB -0.248 29.480 29.700 0.047 0.000 0.741 310 E HN 0.590 nan 8.360 nan 0.000 0.458 311 C N 0.325 119.609 119.300 -0.026 0.000 2.453 311 C HA -0.094 4.366 4.460 -0.000 0.000 0.277 311 C C 2.372 177.362 174.990 -0.000 0.000 1.262 311 C CA 0.255 59.208 59.018 -0.107 0.000 1.718 311 C CB -1.030 26.500 27.740 -0.349 0.000 2.031 311 C HN 0.318 nan 8.230 nan 0.000 0.480 312 F N 1.500 121.527 119.950 0.129 0.000 2.171 312 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 312 F C 2.581 178.495 175.800 0.191 0.000 1.090 312 F CA 1.707 59.799 58.000 0.154 0.000 1.293 312 F CB -1.626 37.424 39.000 0.084 0.000 1.013 312 F HN 0.139 nan 8.300 nan 0.000 0.486 313 T N -0.598 114.144 114.554 0.313 0.000 2.607 313 T HA -0.327 4.023 4.350 -0.000 0.000 0.267 313 T C 1.742 176.587 174.700 0.242 0.000 1.049 313 T CA 1.987 64.217 62.100 0.215 0.000 1.162 313 T CB -0.913 68.047 68.868 0.152 0.000 0.863 313 T HN 0.308 nan 8.240 nan 0.000 0.424 314 Y N 1.510 121.884 120.300 0.124 0.000 2.151 314 Y HA -0.148 4.402 4.550 -0.000 0.000 0.284 314 Y C 2.092 178.085 175.900 0.155 0.000 1.166 314 Y CA 1.282 59.447 58.100 0.108 0.000 1.163 314 Y CB -0.484 38.024 38.460 0.080 0.000 0.974 314 Y HN 0.152 nan 8.280 nan 0.000 0.511 315 L N -1.034 120.400 121.223 0.352 0.000 2.275 315 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 315 L C 2.426 179.417 176.870 0.201 0.000 1.119 315 L CA 0.973 56.022 54.840 0.349 0.000 0.790 315 L CB -0.660 41.679 42.059 0.467 0.000 0.919 315 L HN 0.378 nan 8.230 nan 0.000 0.443 316 H N 0.525 119.664 119.070 0.115 0.000 2.387 316 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 316 H C 2.324 177.627 175.328 -0.042 0.000 1.090 316 H CA 1.396 57.479 56.048 0.058 0.000 1.332 316 H CB 0.247 30.044 29.762 0.059 0.000 1.386 316 H HN 0.325 nan 8.280 nan 0.000 0.516 317 R N 0.274 120.739 120.500 -0.057 0.000 2.113 317 R HA -0.174 4.166 4.340 -0.000 0.000 0.244 317 R C 2.504 178.661 176.300 -0.238 0.000 1.142 317 R CA 1.402 57.387 56.100 -0.192 0.000 0.953 317 R CB -0.388 29.683 30.300 -0.383 0.000 0.860 317 R HN 0.219 nan 8.270 nan 0.000 0.438 318 A N 0.621 123.251 122.820 -0.317 0.000 2.070 318 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 318 A C 1.726 179.216 177.584 -0.156 0.000 1.159 318 A CA 1.169 53.014 52.037 -0.320 0.000 0.656 318 A CB -0.130 18.640 19.000 -0.383 0.000 0.800 318 A HN 0.117 nan 8.150 nan 0.000 0.453 319 L N -0.473 120.667 121.223 -0.138 0.000 2.592 319 L HA 0.142 4.481 4.340 -0.000 0.000 0.227 319 L C 0.974 177.783 176.870 -0.102 0.000 1.127 319 L CA 0.827 55.589 54.840 -0.130 0.000 0.884 319 L CB -0.113 41.811 42.059 -0.224 0.000 1.065 319 L HN 0.382 nan 8.230 nan 0.000 0.457 320 E N -1.880 118.264 120.200 -0.093 0.000 2.734 320 E HA 0.246 4.595 4.350 -0.000 0.000 0.211 320 E C -0.042 176.515 176.600 -0.071 0.000 0.991 320 E CA -0.045 56.320 56.400 -0.058 0.000 1.065 320 E CB 0.806 30.490 29.700 -0.027 0.000 1.047 320 E HN 0.050 nan 8.360 nan 0.000 0.470 321 S N 0.471 116.118 115.700 -0.089 0.000 2.756 321 S HA 0.147 4.617 4.470 -0.000 0.000 0.303 321 S C 1.108 175.667 174.600 -0.069 0.000 1.135 321 S CA -0.405 57.739 58.200 -0.092 0.000 1.066 321 S CB 1.036 64.149 63.200 -0.145 0.000 1.008 321 S HN 0.257 nan 8.310 nan 0.000 0.482 322 S N 4.948 120.619 115.700 -0.049 0.000 2.368 322 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 322 S C 1.827 176.408 174.600 -0.032 0.000 1.044 322 S CA 1.594 59.773 58.200 -0.034 0.000 1.062 322 S CB -0.893 62.292 63.200 -0.026 0.000 0.931 322 S HN 0.845 nan 8.310 nan 0.000 0.440 323 I N 2.217 122.763 120.570 -0.040 0.000 2.423 323 I HA -0.026 4.144 4.170 -0.000 0.000 0.254 323 I C 1.229 177.328 176.117 -0.031 0.000 1.151 323 I CA 0.662 61.942 61.300 -0.033 0.000 1.421 323 I CB -0.683 37.293 38.000 -0.040 0.000 1.079 323 I HN 0.405 nan 8.210 nan 0.000 0.431 324 A N 2.173 124.962 122.820 -0.053 0.000 2.425 324 A HA 0.360 4.680 4.320 -0.000 0.000 0.242 324 A C -2.144 175.454 177.584 0.023 0.000 1.077 324 A CA -1.066 50.940 52.037 -0.051 0.000 0.781 324 A CB -0.650 18.272 19.000 -0.130 0.000 1.020 324 A HN 0.245 nan 8.150 nan 0.000 0.494 325 P HA 0.116 nan 4.420 nan 0.000 0.269 325 P C -0.383 176.975 177.300 0.097 0.000 1.215 325 P CA -0.139 63.026 63.100 0.109 0.000 0.780 325 P CB 0.354 32.152 31.700 0.164 0.000 0.898 326 I N 1.772 122.374 120.570 0.054 0.000 2.588 326 I HA 0.022 4.192 4.170 -0.000 0.000 0.283 326 I C 0.581 176.696 176.117 -0.004 0.000 1.119 326 I CA -0.262 61.053 61.300 0.026 0.000 1.419 326 I CB 0.155 38.168 38.000 0.021 0.000 1.394 326 I HN 0.056 nan 8.210 nan 0.000 0.562 327 V N 7.869 127.747 119.914 -0.060 0.000 2.407 327 V HA 0.391 4.511 4.120 -0.000 0.000 0.278 327 V C 0.350 176.261 176.094 -0.304 0.000 1.037 327 V CA -0.497 61.661 62.300 -0.237 0.000 0.900 327 V CB 1.416 33.031 31.823 -0.346 0.000 0.983 327 V HN 0.404 nan 8.190 nan 0.000 0.459 328 I N 5.299 125.718 120.570 -0.251 0.000 2.389 328 I HA 0.467 4.637 4.170 -0.000 0.000 0.288 328 I C -0.548 175.452 176.117 -0.195 0.000 0.999 328 I CA -0.170 61.077 61.300 -0.089 0.000 1.129 328 I CB 1.367 39.479 38.000 0.187 0.000 1.288 328 I HN 0.426 nan 8.210 nan 0.000 0.444 329 F N 4.207 124.184 119.950 0.047 0.000 2.408 329 F HA 0.754 5.281 4.527 -0.000 0.000 0.325 329 F C 0.619 176.409 175.800 -0.016 0.000 1.082 329 F CA -0.545 57.421 58.000 -0.057 0.000 1.032 329 F CB 1.534 40.534 39.000 0.001 0.000 1.259 329 F HN 0.429 nan 8.300 nan 0.000 0.503 330 A N 1.160 124.044 122.820 0.107 0.000 2.475 330 A HA 0.725 5.045 4.320 -0.000 0.000 0.301 330 A C -1.114 176.530 177.584 0.099 0.000 1.059 330 A CA -0.584 51.530 52.037 0.128 0.000 0.710 330 A CB 1.872 21.004 19.000 0.221 0.000 1.288 330 A HN 0.590 nan 8.150 nan 0.000 0.408 331 S N 0.043 115.799 115.700 0.094 0.000 2.566 331 S HA 0.475 4.945 4.470 -0.000 0.000 0.273 331 S C -0.481 174.192 174.600 0.122 0.000 1.157 331 S CA -0.289 57.985 58.200 0.123 0.000 0.938 331 S CB 0.892 64.108 63.200 0.027 0.000 1.087 331 S HN 1.054 nan 8.310 nan 0.000 0.474 332 N N 2.834 121.621 118.700 0.146 0.000 2.203 332 N HA 0.206 4.946 4.740 -0.000 0.000 0.207 332 N C -0.033 175.518 175.510 0.070 0.000 1.130 332 N CA -0.377 52.735 53.050 0.103 0.000 0.861 332 N CB 0.204 38.747 38.487 0.093 0.000 1.005 332 N HN 0.332 nan 8.380 nan 0.000 0.507 333 R N -0.483 120.066 120.500 0.082 0.000 2.782 333 R HA 0.680 5.019 4.340 -0.000 0.000 0.258 333 R C 0.877 177.217 176.300 0.068 0.000 1.055 333 R CA -0.577 55.530 56.100 0.012 0.000 1.065 333 R CB -0.009 30.223 30.300 -0.114 0.000 1.172 333 R HN 0.092 nan 8.270 nan 0.000 0.510 334 G N 0.410 109.183 108.800 -0.045 0.000 3.372 334 G HA2 0.032 3.992 3.960 -0.000 0.000 0.178 334 G HA3 0.032 3.992 3.960 -0.000 0.000 0.178 334 G C -0.129 174.637 174.900 -0.224 0.000 1.817 334 G CA -0.417 44.590 45.100 -0.155 0.000 0.996 334 G HN 0.427 nan 8.290 nan 0.000 0.559 335 N N -0.013 118.585 118.700 -0.169 0.000 2.513 335 N HA 0.306 5.046 4.740 -0.000 0.000 0.268 335 N C -0.650 174.808 175.510 -0.088 0.000 1.180 335 N CA 0.267 53.234 53.050 -0.139 0.000 0.948 335 N CB 1.058 39.483 38.487 -0.105 0.000 1.083 335 N HN 0.332 nan 8.380 nan 0.000 0.455 336 C N 0.493 119.756 119.300 -0.062 0.000 2.994 336 C HA 0.352 4.812 4.460 -0.000 0.000 0.304 336 C C 0.410 175.395 174.990 -0.008 0.000 1.273 336 C CA -0.972 58.031 59.018 -0.025 0.000 1.537 336 C CB 1.512 29.257 27.740 0.007 0.000 2.001 336 C HN 0.400 nan 8.230 nan 0.000 0.471 337 V N 2.581 122.498 119.914 0.005 0.000 2.599 337 V HA 0.057 4.177 4.120 -0.000 0.000 0.300 337 V C 0.414 176.534 176.094 0.044 0.000 1.034 337 V CA 0.472 62.781 62.300 0.015 0.000 1.115 337 V CB 0.214 32.045 31.823 0.014 0.000 0.934 337 V HN 0.612 nan 8.190 nan 0.000 0.485 338 I N 5.805 126.398 120.570 0.039 0.000 2.587 338 I HA 0.133 4.303 4.170 -0.000 0.000 0.284 338 I C 1.025 177.205 176.117 0.105 0.000 1.134 338 I CA 0.143 61.488 61.300 0.075 0.000 1.410 338 I CB 0.101 38.122 38.000 0.035 0.000 1.392 338 I HN 0.588 nan 8.210 nan 0.000 0.545 339 R N 4.375 124.971 120.500 0.159 0.000 2.537 339 R HA 0.218 4.558 4.340 -0.000 0.000 0.280 339 R C 1.137 177.516 176.300 0.131 0.000 1.058 339 R CA 1.204 57.384 56.100 0.133 0.000 1.057 339 R CB 0.409 30.803 30.300 0.156 0.000 0.973 339 R HN 0.970 nan 8.270 nan 0.000 0.438 340 G N 1.570 110.421 108.800 0.086 0.000 2.217 340 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.246 340 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.246 340 G C 0.762 175.696 174.900 0.057 0.000 0.990 340 G CA 0.656 45.801 45.100 0.075 0.000 0.627 340 G HN 0.697 nan 8.290 nan 0.000 0.522 341 T N -2.732 111.854 114.554 0.053 0.000 3.040 341 T HA 0.403 4.752 4.350 -0.000 0.000 0.252 341 T C 1.319 176.032 174.700 0.022 0.000 1.064 341 T CA 1.345 63.465 62.100 0.034 0.000 1.110 341 T CB 0.042 68.927 68.868 0.028 0.000 0.921 341 T HN 0.786 nan 8.240 nan 0.000 0.480 342 E N 0.944 121.157 120.200 0.021 0.000 3.904 342 E HA -0.275 4.075 4.350 -0.000 0.000 0.316 342 E C 0.390 176.994 176.600 0.007 0.000 0.643 342 E CA 1.536 57.943 56.400 0.012 0.000 1.129 342 E CB -1.318 28.387 29.700 0.008 0.000 1.635 342 E HN 0.847 nan 8.360 nan 0.000 0.424 343 D N -0.415 119.989 120.400 0.006 0.000 2.453 343 D HA 0.120 4.760 4.640 -0.000 0.000 0.256 343 D C 0.414 176.712 176.300 -0.003 0.000 1.152 343 D CA -0.183 53.817 54.000 0.000 0.000 0.818 343 D CB -0.191 40.608 40.800 -0.001 0.000 1.259 343 D HN 0.150 nan 8.370 nan 0.000 0.531 344 I N 2.789 123.358 120.570 -0.001 0.000 2.322 344 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 344 I C 0.303 176.412 176.117 -0.013 0.000 1.060 344 I CA -0.153 61.142 61.300 -0.009 0.000 1.309 344 I CB 1.043 39.038 38.000 -0.010 0.000 1.415 344 I HN -0.030 nan 8.210 nan 0.000 0.492 345 T N 2.609 117.150 114.554 -0.021 0.000 2.882 345 T HA 0.692 5.042 4.350 -0.000 0.000 0.287 345 T C -0.045 174.628 174.700 -0.046 0.000 0.992 345 T CA -0.648 61.434 62.100 -0.030 0.000 1.076 345 T CB 1.559 70.407 68.868 -0.033 0.000 0.961 345 T HN 0.630 nan 8.240 nan 0.000 0.490 346 S N 1.380 117.044 115.700 -0.059 0.000 2.625 346 S HA 0.642 5.112 4.470 -0.000 0.000 0.271 346 S C -3.429 171.105 174.600 -0.111 0.000 1.161 346 S CA -1.682 56.470 58.200 -0.080 0.000 0.820 346 S CB 0.868 64.018 63.200 -0.084 0.000 1.137 346 S HN 0.490 nan 8.310 nan 0.000 0.470 347 P HA 0.139 nan 4.420 nan 0.000 0.256 347 P C -0.200 176.980 177.300 -0.199 0.000 1.173 347 P CA 1.026 63.947 63.100 -0.298 0.000 0.768 347 P CB -0.392 31.186 31.700 -0.203 0.000 0.758 348 H N 2.023 121.080 119.070 -0.021 0.000 3.211 348 H HA -0.189 4.367 4.556 -0.000 0.000 0.240 348 H C 1.208 176.554 175.328 0.029 0.000 1.148 348 H CA 1.224 57.275 56.048 0.005 0.000 1.160 348 H CB -2.060 27.703 29.762 0.003 0.000 1.232 348 H HN 0.824 nan 8.280 nan 0.000 0.321 349 G N 0.295 109.134 108.800 0.065 0.000 2.179 349 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.257 349 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.257 349 G C 0.223 175.104 174.900 -0.032 0.000 1.010 349 G CA 0.503 45.648 45.100 0.075 0.000 0.736 349 G HN 0.542 nan 8.290 nan 0.000 0.513 350 I N 1.586 122.045 120.570 -0.184 0.000 2.377 350 I HA 0.342 4.512 4.170 -0.000 0.000 0.293 350 I C -1.857 173.986 176.117 -0.456 0.000 0.987 350 I CA -2.751 58.214 61.300 -0.560 0.000 1.185 350 I CB 1.995 39.749 38.000 -0.410 0.000 1.341 350 I HN -0.148 nan 8.210 nan 0.000 0.455 351 P HA -0.012 nan 4.420 nan 0.000 0.269 351 P C 0.584 177.765 177.300 -0.197 0.000 1.215 351 P CA -0.339 62.575 63.100 -0.310 0.000 0.780 351 P CB 1.019 32.549 31.700 -0.282 0.000 0.898 352 L N 2.451 123.605 121.223 -0.115 0.000 2.042 352 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 352 L C 1.947 178.797 176.870 -0.033 0.000 1.076 352 L CA 2.161 56.963 54.840 -0.064 0.000 0.749 352 L CB -1.237 40.794 42.059 -0.046 0.000 0.893 352 L HN 0.475 nan 8.230 nan 0.000 0.432 353 D N -0.886 119.495 120.400 -0.032 0.000 2.178 353 D HA -0.245 4.395 4.640 -0.000 0.000 0.202 353 D C 2.152 178.533 176.300 0.135 0.000 0.974 353 D CA 1.296 55.309 54.000 0.021 0.000 0.841 353 D CB -0.366 40.410 40.800 -0.040 0.000 0.953 353 D HN 0.503 nan 8.370 nan 0.000 0.478 354 L N 0.070 121.356 121.223 0.104 0.000 2.072 354 L HA -0.031 4.309 4.340 -0.000 0.000 0.205 354 L C 2.711 179.617 176.870 0.060 0.000 1.079 354 L CA 0.486 55.416 54.840 0.150 0.000 0.752 354 L CB -0.148 41.932 42.059 0.035 0.000 0.906 354 L HN 0.027 nan 8.230 nan 0.000 0.436 355 L N -0.390 120.828 121.223 -0.009 0.000 2.191 355 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 355 L C 1.906 178.798 176.870 0.036 0.000 1.103 355 L CA 0.875 55.719 54.840 0.005 0.000 0.769 355 L CB -0.532 41.519 42.059 -0.014 0.000 0.908 355 L HN 0.293 nan 8.230 nan 0.000 0.438 356 D N 0.070 120.494 120.400 0.039 0.000 2.310 356 D HA -0.122 4.518 4.640 -0.000 0.000 0.212 356 D C 1.839 178.169 176.300 0.051 0.000 0.965 356 D CA 0.982 55.008 54.000 0.043 0.000 0.879 356 D CB 0.021 40.846 40.800 0.041 0.000 0.921 356 D HN 0.309 nan 8.370 nan 0.000 0.510 357 R N -0.301 120.237 120.500 0.063 0.000 2.432 357 R HA 0.215 4.555 4.340 -0.000 0.000 0.260 357 R C -0.178 176.162 176.300 0.068 0.000 0.935 357 R CA -0.094 56.038 56.100 0.054 0.000 1.080 357 R CB 1.322 31.642 30.300 0.033 0.000 1.155 357 R HN -0.091 nan 8.270 nan 0.000 0.531 358 V N 2.050 122.014 119.914 0.084 0.000 2.427 358 V HA 0.307 4.427 4.120 -0.000 0.000 0.286 358 V C 0.041 176.184 176.094 0.082 0.000 1.034 358 V CA -0.472 61.895 62.300 0.112 0.000 0.893 358 V CB 1.695 33.603 31.823 0.142 0.000 0.982 358 V HN 0.193 nan 8.190 nan 0.000 0.452 359 M N 6.404 126.050 119.600 0.077 0.000 2.108 359 M HA 0.513 4.993 4.480 -0.000 0.000 0.354 359 M C -0.730 175.609 176.300 0.064 0.000 1.229 359 M CA 0.033 55.369 55.300 0.060 0.000 1.081 359 M CB 0.865 33.494 32.600 0.047 0.000 1.606 359 M HN 0.401 nan 8.290 nan 0.000 0.467 360 I N 4.983 125.585 120.570 0.054 0.000 2.321 360 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 360 I C -0.516 175.625 176.117 0.039 0.000 0.998 360 I CA -0.469 60.858 61.300 0.046 0.000 1.227 360 I CB 1.020 39.050 38.000 0.051 0.000 1.368 360 I HN 0.638 nan 8.210 nan 0.000 0.466 361 I N 6.178 126.769 120.570 0.036 0.000 2.433 361 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 361 I C 0.118 176.252 176.117 0.027 0.000 1.001 361 I CA -0.666 60.653 61.300 0.032 0.000 1.119 361 I CB 1.825 39.845 38.000 0.033 0.000 1.289 361 I HN 0.529 nan 8.210 nan 0.000 0.438 362 R N 3.724 124.238 120.500 0.024 0.000 2.349 362 R HA 0.492 4.832 4.340 -0.000 0.000 0.299 362 R C -0.630 175.674 176.300 0.007 0.000 1.027 362 R CA -0.324 55.788 56.100 0.019 0.000 0.958 362 R CB 1.299 31.611 30.300 0.020 0.000 1.047 362 R HN 0.765 nan 8.270 nan 0.000 0.468 363 T N 1.634 116.188 114.554 0.000 0.000 2.855 363 T HA 0.537 4.886 4.350 -0.000 0.000 0.281 363 T C 0.207 174.863 174.700 -0.074 0.000 1.007 363 T CA -0.849 61.232 62.100 -0.032 0.000 1.009 363 T CB 1.553 70.413 68.868 -0.013 0.000 0.983 363 T HN 0.425 nan 8.240 nan 0.000 0.455 364 M N 1.974 121.487 119.600 -0.146 0.000 2.777 364 M HA 0.495 4.975 4.480 -0.000 0.000 0.307 364 M C -0.364 175.730 176.300 -0.343 0.000 1.228 364 M CA -1.176 54.022 55.300 -0.171 0.000 0.871 364 M CB 1.797 34.330 32.600 -0.113 0.000 1.721 364 M HN 0.461 nan 8.290 nan 0.000 0.487 365 L N 0.873 121.949 121.223 -0.245 0.000 2.461 365 L HA 0.151 4.491 4.340 -0.000 0.000 0.272 365 L C -0.948 175.728 176.870 -0.322 0.000 1.197 365 L CA -0.048 54.633 54.840 -0.266 0.000 0.836 365 L CB 0.052 42.061 42.059 -0.083 0.000 1.105 365 L HN 0.476 nan 8.230 nan 0.000 0.477 366 Y N 0.113 120.432 120.300 0.032 0.000 2.319 366 Y HA 0.141 4.691 4.550 -0.000 0.000 0.328 366 Y C 1.211 177.125 175.900 0.024 0.000 1.133 366 Y CA -0.784 57.332 58.100 0.027 0.000 1.265 366 Y CB 0.901 39.377 38.460 0.027 0.000 1.218 366 Y HN 0.589 nan 8.280 nan 0.000 0.508 367 T N 0.356 115.023 114.554 0.188 0.000 2.795 367 T HA 0.031 4.381 4.350 -0.000 0.000 0.314 367 T C -1.865 172.902 174.700 0.111 0.000 1.069 367 T CA -1.379 60.790 62.100 0.115 0.000 1.071 367 T CB 0.766 69.686 68.868 0.087 0.000 0.988 367 T HN 0.383 nan 8.240 nan 0.000 0.543 368 P HA -0.148 nan 4.420 nan 0.000 0.215 368 P C 2.000 179.324 177.300 0.041 0.000 1.157 368 P CA 1.040 64.175 63.100 0.057 0.000 0.874 368 P CB 0.012 31.739 31.700 0.046 0.000 0.790 369 Q N -0.010 119.813 119.800 0.038 0.000 2.030 369 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 369 Q C 2.114 178.119 176.000 0.008 0.000 0.986 369 Q CA 1.721 57.537 55.803 0.022 0.000 0.843 369 Q CB -0.900 27.852 28.738 0.024 0.000 0.904 369 Q HN 0.468 nan 8.270 nan 0.000 0.420 370 E N 0.085 120.302 120.200 0.028 0.000 2.118 370 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 370 E C 1.978 178.513 176.600 -0.109 0.000 0.992 370 E CA 1.135 57.524 56.400 -0.018 0.000 0.804 370 E CB -0.172 29.574 29.700 0.077 0.000 0.741 370 E HN 0.195 nan 8.360 nan 0.000 0.458 371 M N 1.026 120.600 119.600 -0.044 0.000 2.108 371 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 371 M C 1.800 178.051 176.300 -0.080 0.000 1.066 371 M CA 1.667 56.927 55.300 -0.066 0.000 1.107 371 M CB 0.138 32.752 32.600 0.023 0.000 1.356 371 M HN -0.114 nan 8.290 nan 0.000 0.406 372 K N -0.675 119.696 120.400 -0.048 0.000 2.057 372 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 372 K C 2.035 178.591 176.600 -0.073 0.000 1.050 372 K CA 1.646 57.903 56.287 -0.050 0.000 0.935 372 K CB -0.324 32.161 32.500 -0.024 0.000 0.715 372 K HN 0.536 nan 8.250 nan 0.000 0.439 373 Q N 0.684 120.438 119.800 -0.077 0.000 2.096 373 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 373 Q C 2.195 178.115 176.000 -0.132 0.000 0.982 373 Q CA 1.374 57.124 55.803 -0.089 0.000 0.850 373 Q CB -0.225 28.468 28.738 -0.075 0.000 0.901 373 Q HN 0.350 nan 8.270 nan 0.000 0.422 374 I N 0.262 120.727 120.570 -0.176 0.000 2.252 374 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 374 I C 2.143 178.131 176.117 -0.213 0.000 1.102 374 I CA 1.040 62.206 61.300 -0.224 0.000 1.385 374 I CB -0.246 37.585 38.000 -0.283 0.000 1.064 374 I HN 0.180 nan 8.210 nan 0.000 0.414 375 I N 0.786 121.259 120.570 -0.162 0.000 2.208 375 I HA -0.324 3.845 4.170 -0.000 0.000 0.245 375 I C 2.634 178.666 176.117 -0.141 0.000 1.097 375 I CA 1.466 62.680 61.300 -0.143 0.000 1.363 375 I CB -0.382 37.553 38.000 -0.108 0.000 1.051 375 I HN 0.184 nan 8.210 nan 0.000 0.413 376 K N 1.464 121.791 120.400 -0.122 0.000 2.032 376 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 376 K C 2.125 178.649 176.600 -0.126 0.000 1.048 376 K CA 1.683 57.906 56.287 -0.106 0.000 0.927 376 K CB -0.138 32.313 32.500 -0.081 0.000 0.712 376 K HN 0.207 nan 8.250 nan 0.000 0.441 377 I N 0.841 121.313 120.570 -0.163 0.000 2.226 377 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 377 I C 2.493 178.454 176.117 -0.261 0.000 1.100 377 I CA 0.922 62.102 61.300 -0.201 0.000 1.374 377 I CB -0.191 37.658 38.000 -0.250 0.000 1.057 377 I HN 0.138 nan 8.210 nan 0.000 0.413 378 R N 0.883 121.192 120.500 -0.318 0.000 2.083 378 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 378 R C 2.358 178.563 176.300 -0.158 0.000 1.137 378 R CA 1.699 57.641 56.100 -0.265 0.000 0.951 378 R CB -1.263 28.892 30.300 -0.241 0.000 0.851 378 R HN 0.408 nan 8.270 nan 0.000 0.434 379 A N 1.612 124.349 122.820 -0.138 0.000 1.865 379 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 379 A C 2.202 179.734 177.584 -0.087 0.000 1.191 379 A CA 2.033 54.007 52.037 -0.104 0.000 0.623 379 A CB -0.636 18.306 19.000 -0.096 0.000 0.826 379 A HN 0.531 nan 8.150 nan 0.000 0.444 380 Q N -1.116 118.633 119.800 -0.085 0.000 2.224 380 Q HA -0.099 4.241 4.340 -0.000 0.000 0.203 380 Q C 1.617 177.584 176.000 -0.055 0.000 0.970 380 Q CA 2.102 57.866 55.803 -0.064 0.000 0.865 380 Q CB -0.742 27.960 28.738 -0.059 0.000 0.922 380 Q HN 0.438 nan 8.270 nan 0.000 0.445 381 T N 0.679 115.195 114.554 -0.063 0.000 2.857 381 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 381 T C 1.042 175.720 174.700 -0.036 0.000 1.048 381 T CA 1.369 63.446 62.100 -0.038 0.000 1.139 381 T CB -0.062 68.791 68.868 -0.025 0.000 0.874 381 T HN 0.446 nan 8.240 nan 0.000 0.455 382 E N 0.227 120.396 120.200 -0.051 0.000 2.482 382 E HA 0.214 4.564 4.350 -0.000 0.000 0.196 382 E C 1.136 177.709 176.600 -0.045 0.000 1.047 382 E CA 0.132 56.504 56.400 -0.048 0.000 0.869 382 E CB -0.019 29.645 29.700 -0.060 0.000 0.836 382 E HN 0.480 nan 8.360 nan 0.000 0.520 383 G N 1.567 110.340 108.800 -0.045 0.000 2.256 383 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.272 383 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.272 383 G C -0.104 174.767 174.900 -0.049 0.000 1.076 383 G CA -0.027 45.048 45.100 -0.042 0.000 0.882 383 G HN 0.202 nan 8.290 nan 0.000 0.497 384 I N 0.514 121.049 120.570 -0.058 0.000 2.406 384 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 384 I C -0.183 175.895 176.117 -0.065 0.000 0.999 384 I CA -1.067 60.193 61.300 -0.066 0.000 1.124 384 I CB 1.412 39.366 38.000 -0.076 0.000 1.289 384 I HN 0.019 nan 8.210 nan 0.000 0.441 385 N N 7.056 125.717 118.700 -0.065 0.000 2.498 385 N HA 0.589 5.329 4.740 -0.000 0.000 0.287 385 N C -0.925 174.544 175.510 -0.069 0.000 1.097 385 N CA -0.255 52.758 53.050 -0.060 0.000 0.973 385 N CB 2.656 41.111 38.487 -0.053 0.000 1.153 385 N HN 0.533 nan 8.380 nan 0.000 0.472 386 I N 0.153 120.689 120.570 -0.057 0.000 2.644 386 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 386 I C 0.092 176.190 176.117 -0.031 0.000 1.180 386 I CA -0.485 60.784 61.300 -0.052 0.000 1.040 386 I CB 1.508 39.475 38.000 -0.056 0.000 1.255 386 I HN 0.565 nan 8.210 nan 0.000 0.422 387 S N 4.117 119.806 115.700 -0.017 0.000 2.600 387 S HA 0.237 4.706 4.470 -0.000 0.000 0.265 387 S C 0.771 175.372 174.600 0.002 0.000 1.325 387 S CA -0.077 58.121 58.200 -0.002 0.000 1.002 387 S CB 1.374 64.582 63.200 0.013 0.000 0.921 387 S HN 0.755 nan 8.310 nan 0.000 0.554 388 E N 0.726 120.929 120.200 0.004 0.000 2.072 388 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 388 E C 1.912 178.522 176.600 0.018 0.000 0.985 388 E CA 1.410 57.813 56.400 0.006 0.000 0.801 388 E CB -0.259 29.444 29.700 0.004 0.000 0.750 388 E HN 0.819 nan 8.360 nan 0.000 0.452 389 E N 0.287 120.501 120.200 0.025 0.000 2.106 389 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 389 E C 1.811 178.450 176.600 0.065 0.000 0.984 389 E CA 1.105 57.527 56.400 0.037 0.000 0.806 389 E CB -0.271 29.446 29.700 0.028 0.000 0.750 389 E HN 0.241 nan 8.360 nan 0.000 0.458 390 A N 0.336 123.194 122.820 0.062 0.000 1.902 390 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 390 A C 2.180 179.797 177.584 0.055 0.000 1.181 390 A CA 1.520 53.604 52.037 0.079 0.000 0.623 390 A CB -0.768 18.264 19.000 0.054 0.000 0.818 390 A HN 0.370 nan 8.150 nan 0.000 0.443 391 L N 0.068 121.305 121.223 0.023 0.000 2.141 391 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 391 L C 1.859 178.742 176.870 0.021 0.000 1.094 391 L CA 2.024 56.864 54.840 0.001 0.000 0.763 391 L CB -0.629 41.421 42.059 -0.014 0.000 0.908 391 L HN 0.318 nan 8.230 nan 0.000 0.437 392 N N -1.055 117.671 118.700 0.043 0.000 2.069 392 N HA -0.242 4.497 4.740 -0.000 0.000 0.191 392 N C 1.935 177.512 175.510 0.111 0.000 1.031 392 N CA 1.513 54.599 53.050 0.059 0.000 0.852 392 N CB -0.375 38.143 38.487 0.051 0.000 1.018 392 N HN 0.484 nan 8.380 nan 0.000 0.423 393 H N 0.604 119.678 119.070 0.007 0.000 2.357 393 H HA 0.121 4.677 4.556 -0.000 0.000 0.301 393 H C 1.969 177.305 175.328 0.013 0.000 1.082 393 H CA 1.167 57.223 56.048 0.012 0.000 1.342 393 H CB -0.497 29.274 29.762 0.015 0.000 1.389 393 H HN 0.138 nan 8.280 nan 0.000 0.511 394 L N -0.620 120.567 121.223 -0.059 0.000 2.131 394 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 394 L C 2.632 179.469 176.870 -0.055 0.000 1.092 394 L CA 1.130 55.895 54.840 -0.124 0.000 0.759 394 L CB -0.697 41.302 42.059 -0.100 0.000 0.903 394 L HN 0.457 nan 8.230 nan 0.000 0.435 395 G N -0.594 108.203 108.800 -0.005 0.000 2.404 395 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.215 395 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.215 395 G C 1.390 176.314 174.900 0.041 0.000 1.174 395 G CA 0.309 45.418 45.100 0.015 0.000 0.780 395 G HN 0.371 nan 8.290 nan 0.000 0.537 396 E N 0.096 120.337 120.200 0.068 0.000 2.085 396 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 396 E C 2.502 179.150 176.600 0.080 0.000 0.994 396 E CA 0.754 57.209 56.400 0.091 0.000 0.801 396 E CB -0.184 29.606 29.700 0.151 0.000 0.743 396 E HN 0.476 nan 8.360 nan 0.000 0.453 397 I N 0.911 121.510 120.570 0.048 0.000 2.163 397 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 397 I C 2.570 178.742 176.117 0.092 0.000 1.085 397 I CA 1.438 62.768 61.300 0.051 0.000 1.347 397 I CB -0.504 37.481 38.000 -0.025 0.000 1.044 397 I HN 0.163 nan 8.210 nan 0.000 0.408 398 G N -0.424 108.419 108.800 0.072 0.000 2.432 398 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.219 398 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.219 398 G C 1.655 176.610 174.900 0.091 0.000 1.135 398 G CA 1.349 46.505 45.100 0.093 0.000 0.767 398 G HN 0.302 nan 8.290 nan 0.000 0.550 399 T N 0.606 115.206 114.554 0.077 0.000 2.821 399 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 399 T C 2.317 177.054 174.700 0.061 0.000 1.046 399 T CA 1.248 63.391 62.100 0.071 0.000 1.139 399 T CB -0.096 68.811 68.868 0.064 0.000 0.871 399 T HN 0.320 nan 8.240 nan 0.000 0.454 400 K N 0.635 121.071 120.400 0.059 0.000 2.228 400 K HA -0.000 4.320 4.320 -0.000 0.000 0.202 400 K C 2.177 178.795 176.600 0.030 0.000 1.051 400 K CA 1.290 57.603 56.287 0.044 0.000 0.960 400 K CB 0.043 32.571 32.500 0.046 0.000 0.743 400 K HN 0.503 nan 8.250 nan 0.000 0.458 401 T N -2.113 112.467 114.554 0.045 0.000 1.944 401 T HA 0.131 4.481 4.350 -0.000 0.000 0.177 401 T C 0.560 175.296 174.700 0.060 0.000 0.694 401 T CA -0.033 62.077 62.100 0.017 0.000 1.337 401 T CB 0.547 69.391 68.868 -0.039 0.000 3.196 401 T HN 0.107 nan 8.240 nan 0.000 0.405 402 T N -0.750 113.873 114.554 0.115 0.000 2.896 402 T HA 0.597 4.947 4.350 -0.000 0.000 0.297 402 T C 0.763 175.554 174.700 0.152 0.000 1.108 402 T CA -0.495 61.683 62.100 0.130 0.000 1.004 402 T CB 1.616 70.560 68.868 0.126 0.000 1.159 402 T HN 0.396 nan 8.240 nan 0.000 0.499 403 L N 1.114 122.419 121.223 0.136 0.000 2.013 403 L HA 0.003 4.343 4.340 -0.000 0.000 0.212 403 L C 2.672 179.585 176.870 0.071 0.000 1.073 403 L CA 2.131 57.032 54.840 0.101 0.000 0.753 403 L CB -1.065 41.073 42.059 0.133 0.000 0.890 403 L HN 0.885 nan 8.230 nan 0.000 0.432 404 R N -1.558 119.000 120.500 0.097 0.000 2.105 404 R HA -0.273 4.067 4.340 -0.000 0.000 0.239 404 R C 2.249 178.593 176.300 0.073 0.000 1.135 404 R CA 2.082 58.226 56.100 0.073 0.000 0.967 404 R CB -1.080 29.279 30.300 0.098 0.000 0.861 404 R HN 0.603 nan 8.270 nan 0.000 0.442 405 Y N 0.089 120.391 120.300 0.003 0.000 2.220 405 Y HA 0.026 4.576 4.550 -0.000 0.000 0.291 405 Y C 2.238 178.117 175.900 -0.034 0.000 1.129 405 Y CA 1.773 59.867 58.100 -0.010 0.000 1.161 405 Y CB -0.456 38.008 38.460 0.006 0.000 0.997 405 Y HN 0.097 nan 8.280 nan 0.000 0.522 406 S N -0.506 115.153 115.700 -0.068 0.000 2.365 406 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 406 S C 2.110 176.591 174.600 -0.199 0.000 1.039 406 S CA 1.653 59.758 58.200 -0.158 0.000 1.033 406 S CB -0.762 62.408 63.200 -0.051 0.000 0.887 406 S HN 0.333 nan 8.310 nan 0.000 0.447 407 V N 1.959 121.788 119.914 -0.142 0.000 2.343 407 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 407 V C 2.526 178.515 176.094 -0.174 0.000 1.051 407 V CA 1.497 63.711 62.300 -0.143 0.000 1.036 407 V CB -0.590 31.167 31.823 -0.110 0.000 0.654 407 V HN 0.434 nan 8.190 nan 0.000 0.451 408 Q N -0.397 119.282 119.800 -0.201 0.000 2.291 408 Q HA -0.057 4.283 4.340 -0.000 0.000 0.206 408 Q C 2.072 177.900 176.000 -0.286 0.000 0.976 408 Q CA 1.170 56.841 55.803 -0.220 0.000 0.875 408 Q CB -0.341 28.279 28.738 -0.197 0.000 0.927 408 Q HN 0.576 nan 8.270 nan 0.000 0.450 409 L N -0.129 120.882 121.223 -0.352 0.000 2.551 409 L HA -0.066 4.274 4.340 -0.000 0.000 0.228 409 L C 2.057 178.806 176.870 -0.200 0.000 1.153 409 L CA 0.119 54.771 54.840 -0.313 0.000 0.851 409 L CB -0.339 41.515 42.059 -0.342 0.000 0.959 409 L HN 0.167 nan 8.230 nan 0.000 0.451 410 L N -0.686 120.433 121.223 -0.174 0.000 2.027 410 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 410 L C 2.623 179.424 176.870 -0.115 0.000 1.074 410 L CA 1.518 56.279 54.840 -0.132 0.000 0.745 410 L CB -0.653 41.331 42.059 -0.124 0.000 0.898 410 L HN 0.187 nan 8.230 nan 0.000 0.433 411 T N 0.025 114.507 114.554 -0.119 0.000 2.674 411 T HA -0.080 4.269 4.350 -0.000 0.000 0.265 411 T C -0.550 174.096 174.700 -0.089 0.000 1.039 411 T CA 1.515 63.556 62.100 -0.098 0.000 1.150 411 T CB -1.047 67.764 68.868 -0.094 0.000 0.864 411 T HN 0.241 nan 8.240 nan 0.000 0.427 412 P HA -0.081 nan 4.420 nan 0.000 0.216 412 P C 1.395 178.678 177.300 -0.028 0.000 1.153 412 P CA 1.472 64.522 63.100 -0.084 0.000 0.858 412 P CB -0.250 31.346 31.700 -0.173 0.000 0.789 413 A N -0.049 122.744 122.820 -0.044 0.000 1.933 413 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 413 A C 2.293 179.849 177.584 -0.046 0.000 1.175 413 A CA 2.110 54.142 52.037 -0.009 0.000 0.628 413 A CB -1.745 17.237 19.000 -0.031 0.000 0.814 413 A HN 0.176 nan 8.150 nan 0.000 0.444 414 N N -0.667 117.987 118.700 -0.076 0.000 2.381 414 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 414 N C 1.368 176.839 175.510 -0.064 0.000 1.025 414 N CA 0.930 53.923 53.050 -0.095 0.000 0.888 414 N CB -0.255 38.181 38.487 -0.084 0.000 0.965 414 N HN 0.328 nan 8.380 nan 0.000 0.438 415 L N -0.316 120.890 121.223 -0.028 0.000 2.162 415 L HA 0.155 4.495 4.340 -0.000 0.000 0.205 415 L C 1.610 178.501 176.870 0.035 0.000 1.086 415 L CA 1.022 55.862 54.840 -0.000 0.000 0.778 415 L CB -0.791 41.272 42.059 0.007 0.000 0.928 415 L HN 0.087 nan 8.230 nan 0.000 0.446 416 L N 0.043 121.312 121.223 0.076 0.000 2.042 416 L HA -0.137 4.202 4.340 -0.000 0.000 0.210 416 L C 2.670 179.675 176.870 0.226 0.000 1.076 416 L CA 2.025 56.971 54.840 0.177 0.000 0.749 416 L CB -1.526 40.694 42.059 0.267 0.000 0.893 416 L HN 0.333 nan 8.230 nan 0.000 0.432 417 A N -1.074 121.739 122.820 -0.010 0.000 1.898 417 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 417 A C 2.348 179.903 177.584 -0.049 0.000 1.181 417 A CA 1.607 53.499 52.037 -0.241 0.000 0.620 417 A CB -0.381 18.331 19.000 -0.481 0.000 0.819 417 A HN 0.376 nan 8.150 nan 0.000 0.442 418 K N -0.573 119.807 120.400 -0.033 0.000 2.211 418 K HA 0.071 4.391 4.320 -0.000 0.000 0.203 418 K C 1.687 178.298 176.600 0.019 0.000 1.050 418 K CA 1.044 57.325 56.287 -0.010 0.000 0.945 418 K CB -0.237 32.253 32.500 -0.016 0.000 0.732 418 K HN 0.517 nan 8.250 nan 0.000 0.451 419 I N 1.382 121.977 120.570 0.041 0.000 2.252 419 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 419 I C 0.560 176.711 176.117 0.055 0.000 1.102 419 I CA 1.145 62.474 61.300 0.049 0.000 1.385 419 I CB -0.104 37.931 38.000 0.059 0.000 1.064 419 I HN 0.140 nan 8.210 nan 0.000 0.414 420 N N 1.027 119.780 118.700 0.089 0.000 2.375 420 N HA 0.139 4.879 4.740 -0.000 0.000 0.220 420 N C 0.888 176.439 175.510 0.069 0.000 1.170 420 N CA 0.636 53.738 53.050 0.088 0.000 0.833 420 N CB 0.299 38.867 38.487 0.136 0.000 1.069 420 N HN 0.361 nan 8.380 nan 0.000 0.479 421 G N 0.168 108.994 108.800 0.043 0.000 2.233 421 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.270 421 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.270 421 G C -0.044 174.867 174.900 0.018 0.000 1.011 421 G CA 0.333 45.448 45.100 0.024 0.000 0.762 421 G HN 0.178 nan 8.290 nan 0.000 0.511 422 K N 0.088 120.499 120.400 0.018 0.000 2.118 422 K HA 0.356 4.676 4.320 -0.000 0.000 0.267 422 K C 0.544 177.119 176.600 -0.041 0.000 0.991 422 K CA -0.649 55.635 56.287 -0.004 0.000 0.916 422 K CB 1.083 33.579 32.500 -0.008 0.000 1.041 422 K HN 0.015 nan 8.250 nan 0.000 0.455 423 D N -0.029 120.349 120.400 -0.037 0.000 2.305 423 D HA -0.050 4.589 4.640 -0.000 0.000 0.206 423 D C 0.694 176.956 176.300 -0.063 0.000 0.974 423 D CA 0.712 54.686 54.000 -0.043 0.000 0.871 423 D CB 0.449 41.233 40.800 -0.027 0.000 0.947 423 D HN 0.529 nan 8.370 nan 0.000 0.516 424 S N -0.590 115.060 115.700 -0.083 0.000 2.627 424 S HA 0.535 5.005 4.470 -0.000 0.000 0.283 424 S C -0.371 174.119 174.600 -0.183 0.000 1.127 424 S CA -0.927 57.212 58.200 -0.101 0.000 0.863 424 S CB 1.704 64.867 63.200 -0.062 0.000 1.121 424 S HN -0.053 nan 8.310 nan 0.000 0.479 425 I N 2.528 122.988 120.570 -0.184 0.000 2.598 425 I HA 0.200 4.370 4.170 -0.000 0.000 0.284 425 I C 0.516 176.574 176.117 -0.098 0.000 1.140 425 I CA 0.206 61.362 61.300 -0.239 0.000 1.420 425 I CB 0.316 38.237 38.000 -0.132 0.000 1.387 425 I HN 0.589 nan 8.210 nan 0.000 0.553 426 E N 5.917 126.125 120.200 0.013 0.000 2.232 426 E HA 0.191 4.540 4.350 -0.000 0.000 0.264 426 E C 0.487 177.243 176.600 0.260 0.000 0.973 426 E CA -0.820 55.700 56.400 0.201 0.000 0.849 426 E CB 1.279 31.142 29.700 0.272 0.000 1.198 426 E HN 0.407 nan 8.360 nan 0.000 0.407 427 K N 1.310 121.801 120.400 0.152 0.000 2.113 427 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 427 K C 1.582 178.261 176.600 0.132 0.000 1.047 427 K CA 1.933 58.299 56.287 0.132 0.000 0.928 427 K CB 0.107 32.650 32.500 0.072 0.000 0.716 427 K HN 0.532 nan 8.250 nan 0.000 0.446 428 E N -0.449 119.793 120.200 0.069 0.000 2.268 428 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 428 E C 1.444 178.003 176.600 -0.067 0.000 0.995 428 E CA 1.025 57.403 56.400 -0.037 0.000 0.836 428 E CB -0.352 29.266 29.700 -0.136 0.000 0.763 428 E HN 0.594 nan 8.360 nan 0.000 0.491 429 H N 0.801 119.895 119.070 0.040 0.000 2.372 429 H HA 0.010 4.566 4.556 -0.000 0.000 0.301 429 H C 2.491 177.844 175.328 0.041 0.000 1.065 429 H CA 1.325 57.394 56.048 0.034 0.000 1.364 429 H CB 0.111 29.884 29.762 0.018 0.000 1.406 429 H HN 0.055 nan 8.280 nan 0.000 0.521 430 V N 1.656 121.682 119.914 0.186 0.000 2.332 430 V HA -0.240 3.879 4.120 -0.000 0.000 0.248 430 V C 2.223 178.392 176.094 0.125 0.000 1.055 430 V CA 1.819 64.177 62.300 0.097 0.000 1.038 430 V CB -0.456 31.405 31.823 0.065 0.000 0.651 430 V HN 0.419 nan 8.190 nan 0.000 0.450 431 E N -0.254 120.070 120.200 0.205 0.000 2.051 431 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 431 E C 2.308 178.971 176.600 0.105 0.000 0.991 431 E CA 1.394 57.916 56.400 0.203 0.000 0.799 431 E CB -0.148 29.621 29.700 0.115 0.000 0.748 431 E HN 0.705 nan 8.360 nan 0.000 0.449 432 E N 0.670 120.909 120.200 0.065 0.000 2.058 432 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 432 E C 2.098 178.744 176.600 0.076 0.000 0.997 432 E CA 0.938 57.365 56.400 0.044 0.000 0.801 432 E CB -0.030 29.682 29.700 0.019 0.000 0.746 432 E HN 0.121 nan 8.360 nan 0.000 0.450 433 I N 0.962 121.601 120.570 0.115 0.000 2.315 433 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 433 I C 2.300 178.537 176.117 0.201 0.000 1.117 433 I CA 1.568 62.984 61.300 0.193 0.000 1.404 433 I CB -0.175 37.910 38.000 0.141 0.000 1.071 433 I HN 0.173 nan 8.210 nan 0.000 0.419 434 S N -0.906 114.856 115.700 0.103 0.000 2.453 434 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 434 S C 1.806 176.411 174.600 0.008 0.000 1.005 434 S CA 0.813 59.061 58.200 0.081 0.000 0.949 434 S CB -0.536 62.691 63.200 0.044 0.000 0.774 434 S HN 0.545 nan 8.310 nan 0.000 0.510 435 E N 1.253 121.457 120.200 0.006 0.000 2.072 435 E HA 0.078 4.428 4.350 -0.000 0.000 0.190 435 E C 1.852 178.392 176.600 -0.100 0.000 0.982 435 E CA 0.965 57.331 56.400 -0.056 0.000 0.803 435 E CB -0.252 29.437 29.700 -0.019 0.000 0.755 435 E HN 0.491 nan 8.360 nan 0.000 0.453 436 L N -0.215 120.951 121.223 -0.095 0.000 2.291 436 L HA 0.018 4.358 4.340 -0.000 0.000 0.214 436 L C 0.273 176.840 176.870 -0.505 0.000 1.120 436 L CA 0.453 55.111 54.840 -0.302 0.000 0.799 436 L CB 0.112 41.919 42.059 -0.419 0.000 0.925 436 L HN -0.023 nan 8.230 nan 0.000 0.446 437 F N -2.696 117.290 119.950 0.061 0.000 2.577 437 F HA 0.472 4.999 4.527 -0.000 0.000 0.318 437 F C -0.540 175.297 175.800 0.062 0.000 1.065 437 F CA -0.910 57.184 58.000 0.157 0.000 0.929 437 F CB 1.399 40.487 39.000 0.146 0.000 1.237 437 F HN -0.351 nan 8.300 nan 0.000 0.468 438 Y N 0.916 121.410 120.300 0.324 0.000 2.429 438 Y HA 0.233 4.783 4.550 -0.000 0.000 0.342 438 Y C 0.012 175.931 175.900 0.032 0.000 1.004 438 Y CA -1.362 56.825 58.100 0.145 0.000 1.075 438 Y CB 1.177 39.680 38.460 0.072 0.000 1.214 438 Y HN 0.531 nan 8.280 nan 0.000 0.455 439 D N 1.460 121.713 120.400 -0.245 0.000 2.372 439 D HA 0.087 4.727 4.640 -0.000 0.000 0.243 439 D C 0.828 177.050 176.300 -0.131 0.000 1.121 439 D CA 0.182 53.829 54.000 -0.588 0.000 0.898 439 D CB 1.849 42.116 40.800 -0.889 0.000 1.202 439 D HN 0.688 nan 8.370 nan 0.000 0.428 440 A N 2.793 125.561 122.820 -0.088 0.000 1.978 440 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 440 A C 2.150 179.731 177.584 -0.006 0.000 1.170 440 A CA 1.915 53.950 52.037 -0.003 0.000 0.636 440 A CB -0.576 18.433 19.000 0.014 0.000 0.810 440 A HN 0.739 nan 8.150 nan 0.000 0.448 441 K N 0.139 120.520 120.400 -0.031 0.000 2.062 441 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 441 K C 2.247 178.849 176.600 0.004 0.000 1.051 441 K CA 1.548 57.827 56.287 -0.015 0.000 0.941 441 K CB -0.139 32.345 32.500 -0.027 0.000 0.719 441 K HN 0.602 nan 8.250 nan 0.000 0.440 442 S N -0.161 115.549 115.700 0.017 0.000 2.436 442 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 442 S C 2.026 176.681 174.600 0.091 0.000 1.014 442 S CA 1.045 59.287 58.200 0.071 0.000 0.950 442 S CB -0.221 63.041 63.200 0.103 0.000 0.784 442 S HN 0.398 nan 8.310 nan 0.000 0.504 443 S N 2.657 118.404 115.700 0.078 0.000 2.383 443 S HA 0.119 4.589 4.470 -0.000 0.000 0.227 443 S C 2.082 176.662 174.600 -0.034 0.000 1.026 443 S CA 0.737 58.924 58.200 -0.022 0.000 0.981 443 S CB -0.872 62.316 63.200 -0.022 0.000 0.818 443 S HN 0.740 nan 8.310 nan 0.000 0.472 444 A N 1.756 124.572 122.820 -0.008 0.000 1.930 444 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 444 A C 2.243 179.822 177.584 -0.009 0.000 1.175 444 A CA 1.560 53.591 52.037 -0.010 0.000 0.627 444 A CB -0.652 18.347 19.000 -0.002 0.000 0.815 444 A HN 0.596 nan 8.150 nan 0.000 0.443 445 K N -0.382 120.018 120.400 0.000 0.000 2.002 445 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 445 K C 1.774 178.372 176.600 -0.003 0.000 1.048 445 K CA 1.571 57.861 56.287 0.004 0.000 0.930 445 K CB -0.351 32.159 32.500 0.016 0.000 0.714 445 K HN 0.446 nan 8.250 nan 0.000 0.438 446 I N 1.131 121.695 120.570 -0.008 0.000 2.113 446 I HA -0.352 3.818 4.170 -0.000 0.000 0.242 446 I C 2.100 178.196 176.117 -0.035 0.000 1.064 446 I CA 1.493 62.777 61.300 -0.026 0.000 1.320 446 I CB -0.197 37.761 38.000 -0.070 0.000 1.028 446 I HN 0.190 nan 8.210 nan 0.000 0.406 447 L N -0.010 121.187 121.223 -0.043 0.000 2.376 447 L HA 0.016 4.356 4.340 -0.000 0.000 0.219 447 L C 1.689 178.545 176.870 -0.023 0.000 1.133 447 L CA -0.155 54.662 54.840 -0.038 0.000 0.816 447 L CB -0.548 41.485 42.059 -0.043 0.000 0.933 447 L HN 0.233 nan 8.230 nan 0.000 0.449 448 A N 0.000 122.810 122.820 -0.017 0.000 2.254 448 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 448 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 448 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 448 A HN 0.000 nan 8.150 nan 0.000 0.486